Title t= 249500.00000 step= 124750000 219009 1GLN CAY 1 8.441 7.653 4.195 0.3466 -0.7031 0.1463 1GLN HY1 2 8.412 7.727 4.272 -2.6557 -1.4929 -0.1146 1GLN HY2 3 8.552 7.654 4.200 0.3790 0.9364 -0.2437 1GLN HY3 4 8.394 7.556 4.221 0.2727 -0.4776 0.8825 1GLN CY 5 8.405 7.701 4.063 0.2819 0.2987 0.3641 1GLN OY 6 8.478 7.773 3.996 0.6209 -0.5038 -0.5702 1GLN N 7 8.305 7.637 4.008 -0.1549 0.0551 -0.0359 1GLN HN 8 8.246 7.585 4.069 -2.2238 0.8168 -1.2605 1GLN CA 9 8.291 7.606 3.870 0.0776 0.1549 -0.7589 1GLN HA 10 8.230 7.517 3.867 0.5723 -0.1780 -1.0308 1GLN CB 11 8.211 7.715 3.791 0.0139 -0.0218 -0.8155 1GLN HB1 12 8.204 7.685 3.685 1.1005 -2.9892 -0.1519 1GLN HB2 13 8.272 7.807 3.801 0.9893 -0.8235 1.4122 1GLN CG 14 8.063 7.745 3.845 0.1514 0.1681 -0.0544 1GLN HG1 15 8.002 7.813 3.783 -1.3148 1.2111 2.3694 1GLN HG2 16 8.080 7.795 3.943 -0.2433 0.9568 -0.3759 1GLN CD 17 7.981 7.620 3.871 -0.2178 -0.3839 -0.9306 1GLN OE1 18 7.973 7.559 3.977 -0.0187 0.0169 0.6235 1GLN NE2 19 7.917 7.576 3.759 -0.0339 0.6714 -0.4939 1GLN HE21 20 7.853 7.501 3.774 -2.7286 2.9955 0.4702 1GLN HE22 21 7.924 7.614 3.666 1.4409 0.5933 -0.4318 1GLN C 22 8.417 7.574 3.787 -0.5370 0.5612 -1.1113 1GLN O 23 8.463 7.655 3.702 0.6278 -0.1211 -0.3273 2VAL N 24 8.476 7.455 3.793 0.7243 0.1007 -0.2096 2VAL HN 25 8.451 7.400 3.872 -0.2814 -0.8259 -1.1323 2VAL CA 26 8.601 7.426 3.723 -0.3002 0.1080 0.6648 2VAL HA 27 8.654 7.519 3.712 0.8454 -0.6183 -0.1647 2VAL CB 28 8.707 7.324 3.785 0.1349 -0.4667 0.1985 2VAL HB 29 8.788 7.327 3.709 0.6947 -0.3978 0.7842 2VAL CG1 30 8.749 7.387 3.917 0.6080 0.2233 -0.8391 2VAL HG11 31 8.656 7.415 3.971 0.9623 -0.9258 0.4344 2VAL HG12 32 8.792 7.487 3.894 -0.8044 1.1467 0.4310 2VAL HG13 33 8.819 7.323 3.975 1.8565 0.8897 -1.5573 2VAL CG2 34 8.657 7.185 3.814 -0.9026 -0.1554 0.2681 2VAL HG21 35 8.603 7.171 3.910 -0.8326 -1.5599 0.1183 2VAL HG22 36 8.744 7.116 3.806 -2.0881 -1.4064 -4.5460 2VAL HG23 37 8.592 7.147 3.733 -0.3288 1.7067 -1.1353 2VAL C 38 8.586 7.404 3.572 0.1504 0.4753 0.3149 2VAL O 39 8.491 7.340 3.522 -0.3949 0.2346 0.7198 3GLN N 40 8.677 7.463 3.494 0.0519 -0.2971 0.1690 3GLN HN 41 8.751 7.512 3.538 -0.5481 0.2492 0.5871 3GLN CA 42 8.659 7.481 3.345 -0.7266 0.3492 -1.0923 3GLN HA 43 8.557 7.508 3.325 -1.6601 -0.6849 1.7968 3GLN CB 44 8.748 7.590 3.284 -0.1652 0.4811 -0.3017 3GLN HB1 45 8.756 7.588 3.173 -0.4477 1.5978 -0.3556 3GLN HB2 46 8.852 7.573 3.321 -0.2372 0.7859 0.0442 3GLN CG 47 8.714 7.733 3.333 -0.4532 0.0875 -0.0641 3GLN HG1 48 8.782 7.800 3.276 1.0973 -1.2923 0.1046 3GLN HG2 49 8.735 7.730 3.442 -3.3410 1.0756 0.6245 3GLN CD 50 8.572 7.790 3.314 -0.2224 0.9920 0.4695 3GLN OE1 51 8.524 7.813 3.205 -0.2251 0.0426 -0.9082 3GLN NE2 52 8.504 7.799 3.428 0.3071 -0.1376 -1.0461 3GLN HE21 53 8.404 7.796 3.426 0.2699 1.0940 -2.5965 3GLN HE22 54 8.545 7.773 3.515 -0.8571 0.6466 -0.2263 3GLN C 55 8.682 7.351 3.260 -0.3455 -0.2829 -0.4483 3GLN O 56 8.774 7.276 3.290 0.3434 -0.1498 0.4075 4LEU N 57 8.607 7.321 3.148 -0.4688 -0.7126 -0.8781 4LEU HN 58 8.535 7.379 3.111 -1.0323 -1.4853 -1.0370 4LEU CA 59 8.625 7.186 3.096 -0.3253 -0.6629 -0.3398 4LEU HA 60 8.683 7.120 3.159 0.7321 0.1371 -0.4457 4LEU CB 61 8.491 7.120 3.064 0.0637 0.2068 -0.0638 4LEU HB1 62 8.512 7.024 3.012 1.3080 -0.5104 1.6704 4LEU HB2 63 8.435 7.188 2.996 0.1288 -0.6824 -1.0350 4LEU CG 64 8.396 7.102 3.180 0.8109 -0.6813 0.1550 4LEU HG 65 8.381 7.199 3.231 -2.4832 -0.9958 -0.0066 4LEU CD1 66 8.250 7.068 3.137 -0.1076 0.4592 0.3201 4LEU HD11 67 8.209 7.140 3.063 2.2035 -1.2837 -2.9143 4LEU HD12 68 8.178 7.060 3.221 -1.0938 -0.0343 -0.5422 4LEU HD13 69 8.252 6.968 3.089 3.1150 -0.7682 2.6897 4LEU CD2 70 8.445 6.986 3.271 0.5565 -0.9462 -0.6223 4LEU HD21 71 8.556 6.985 3.278 0.5575 -2.3961 -0.6055 4LEU HD22 72 8.419 6.890 3.223 2.8723 -2.2188 0.4989 4LEU HD23 73 8.391 6.999 3.367 1.7187 -0.9787 0.0555 4LEU C 74 8.702 7.184 2.965 -0.4656 0.5520 -0.1780 4LEU O 75 8.679 7.242 2.864 0.4338 -0.2802 -0.1485 5VAL N 76 8.816 7.108 2.966 -0.0257 -0.0183 0.2656 5VAL HN 77 8.846 7.065 3.050 2.3929 -0.3725 -0.6978 5VAL CA 78 8.918 7.107 2.858 0.3673 0.4704 0.4949 5VAL HA 79 8.914 7.191 2.791 -0.1263 2.1273 2.5055 5VAL CB 80 9.070 7.108 2.892 0.1014 -0.6258 -0.3033 5VAL HB 81 9.089 7.008 2.937 -2.3927 -0.6604 0.8774 5VAL CG1 82 9.158 7.136 2.769 0.2374 0.0838 0.3732 5VAL HG11 83 9.147 7.057 2.692 -0.4998 -0.5072 1.0584 5VAL HG12 84 9.261 7.120 2.808 0.0816 -0.0422 0.7409 5VAL HG13 85 9.136 7.239 2.735 2.9323 0.4088 -0.5563 5VAL CG2 86 9.085 7.217 2.998 -0.3961 0.6906 -0.1284 5VAL HG21 87 9.040 7.194 3.097 -0.3299 0.9671 -0.0305 5VAL HG22 88 9.045 7.318 2.976 0.8458 1.6708 1.8319 5VAL HG23 89 9.190 7.245 3.024 0.3867 -1.1979 -1.0662 5VAL C 90 8.894 7.000 2.758 0.2341 -0.0192 -0.7013 5VAL O 91 8.941 6.882 2.762 -0.2045 0.0705 -0.4747 6GLU N 92 8.810 7.037 2.656 0.2390 0.1586 -0.3325 6GLU HN 93 8.779 7.132 2.652 0.5942 0.2515 -0.9051 6GLU CA 94 8.760 6.948 2.547 -0.1449 0.2733 0.3326 6GLU HA 95 8.731 6.853 2.589 -1.0033 0.6774 0.6676 6GLU CB 96 8.635 7.018 2.491 0.8480 -0.4326 0.4576 6GLU HB1 97 8.613 6.988 2.386 0.3604 0.7259 0.2213 6GLU HB2 98 8.671 7.122 2.484 0.0957 -0.1372 0.8508 6GLU CG 99 8.514 7.002 2.581 -0.5014 -0.8158 0.2080 6GLU HG1 100 8.545 7.039 2.682 2.0438 0.3159 -0.9056 6GLU HG2 101 8.484 6.895 2.579 0.3659 -1.0674 -1.8591 6GLU CD 102 8.412 7.099 2.536 0.2696 1.0165 0.5618 6GLU OE1 103 8.445 7.215 2.521 0.0446 -0.0599 -0.4233 6GLU OE2 104 8.295 7.056 2.514 -0.4599 0.1690 -0.6079 6GLU C 105 8.865 6.911 2.442 0.1989 -0.4562 0.3298 6GLU O 106 8.940 7.005 2.395 0.0732 0.5799 -0.7847 7SER N 107 8.875 6.787 2.399 0.5226 -0.1799 0.3467 7SER HN 108 8.819 6.711 2.431 1.8521 0.1172 3.6846 7SER CA 109 8.965 6.772 2.287 0.0922 -0.2203 -0.7217 7SER HA 110 8.993 6.863 2.237 -0.6416 1.3730 1.5698 7SER CB 111 9.092 6.705 2.337 -0.4631 0.5919 -0.4327 7SER HB1 112 9.079 6.609 2.391 0.9983 -0.1375 -1.3176 7SER HB2 113 9.139 6.778 2.407 -0.1813 -0.6173 0.6754 7SER OG 114 9.189 6.696 2.233 -0.1209 0.3192 -0.4171 7SER HG1 115 9.248 6.771 2.242 2.2906 -1.2299 -1.8872 7SER C 116 8.898 6.668 2.197 0.3880 0.1187 0.2351 7SER O 117 8.882 6.556 2.240 -0.1184 0.5029 -0.0193 8GLY N 118 8.874 6.701 2.064 -0.7464 0.0697 -0.3211 8GLY HN 119 8.873 6.793 2.026 0.8334 -0.5242 -1.9666 8GLY CA 120 8.825 6.606 1.968 -0.1968 -0.5876 0.4646 8GLY HA1 121 8.837 6.502 1.997 -2.1340 -1.1497 -0.5394 8GLY HA2 122 8.880 6.635 1.880 -1.7759 1.1143 -0.0349 8GLY C 123 8.686 6.616 1.928 -0.1489 0.3447 -0.0096 8GLY O 124 8.606 6.684 1.988 0.3070 -0.1052 0.3826 9GLY N 125 8.660 6.544 1.817 -0.0576 -0.2461 0.6256 9GLY HN 126 8.730 6.491 1.770 2.1116 -1.1806 4.5117 9GLY CA 127 8.545 6.565 1.731 0.4847 0.2644 0.6403 9GLY HA1 128 8.514 6.669 1.726 0.0136 0.1669 1.2966 9GLY HA2 129 8.465 6.504 1.771 -0.8985 1.3546 -0.3346 9GLY C 130 8.578 6.522 1.590 -0.5807 0.2149 -0.1293 9GLY O 131 8.675 6.445 1.574 -0.1572 -0.1524 -0.1794 10GLY N 132 8.498 6.561 1.481 0.1681 -0.0283 -0.0945 10GLY HN 133 8.423 6.623 1.506 -0.2286 1.0550 -3.4446 10GLY CA 134 8.531 6.541 1.345 0.0866 -0.0602 0.3255 10GLY HA1 135 8.637 6.526 1.329 0.0243 -0.6228 0.4318 10GLY HA2 136 8.502 6.629 1.289 2.9814 -0.0952 -1.4491 10GLY C 137 8.454 6.439 1.264 -0.6055 0.1409 -0.1095 10GLY O 138 8.344 6.394 1.294 0.3643 -0.2175 0.3658 11SER N 139 8.515 6.401 1.146 -0.3230 -0.3406 0.7222 11SER HN 140 8.595 6.453 1.117 -1.4452 1.2839 0.4381 11SER CA 141 8.443 6.320 1.035 -0.1502 -0.5661 -1.0243 11SER HA 142 8.336 6.335 1.035 -0.0798 0.5298 1.2964 11SER CB 143 8.485 6.380 0.899 -0.6772 0.4304 0.1061 11SER HB1 144 8.462 6.307 0.818 -0.4865 1.0850 -0.5423 11SER HB2 145 8.596 6.391 0.904 -0.3611 -1.9105 -0.5331 11SER OG 146 8.411 6.503 0.877 0.2300 -0.0830 -0.4488 11SER HG1 147 8.451 6.568 0.937 -0.5155 -0.9263 1.0247 11SER C 148 8.474 6.171 1.032 -0.3738 -0.7054 -0.1065 11SER O 149 8.588 6.127 1.007 0.3437 0.0455 -0.1118 12VAL N 150 8.374 6.095 1.073 -0.2200 -0.3104 0.2959 12VAL HN 151 8.288 6.145 1.084 1.5936 3.3067 -0.1507 12VAL CA 152 8.392 5.953 1.102 1.0297 -0.2253 0.2924 12VAL HA 153 8.493 5.921 1.080 0.4695 -0.6654 -1.8772 12VAL CB 154 8.352 5.910 1.235 0.6012 -0.4967 -0.8111 12VAL HB 155 8.243 5.901 1.255 1.0029 0.3198 2.1774 12VAL CG1 156 8.405 5.768 1.266 -1.0419 0.0072 -0.7822 12VAL HG11 157 8.390 5.749 1.375 -0.8539 0.5362 -0.6629 12VAL HG12 158 8.512 5.754 1.240 -0.9019 2.5170 -1.7856 12VAL HG13 159 8.343 5.694 1.211 0.3918 -1.4760 -0.4772 12VAL CG2 160 8.392 6.008 1.344 -0.3563 0.6635 0.0988 12VAL HG21 161 8.306 6.073 1.370 -2.2059 -2.0325 1.1712 12VAL HG22 162 8.487 6.064 1.326 0.5850 -0.3402 1.7415 12VAL HG23 163 8.399 5.949 1.437 -1.5984 -2.3396 -1.5737 12VAL C 164 8.312 5.877 0.996 0.2395 0.4114 0.3771 12VAL O 165 8.193 5.903 0.972 -0.7218 -0.3084 0.2845 13GLN N 166 8.360 5.767 0.937 -0.7123 0.2369 -0.0257 13GLN HN 167 8.457 5.745 0.938 -0.0068 3.0595 -0.0387 13GLN CA 168 8.283 5.681 0.851 -0.4620 -0.2072 0.1399 13GLN HA 169 8.246 5.749 0.775 1.4887 0.2551 -0.4427 13GLN CB 170 8.386 5.579 0.780 -0.4518 0.1590 -1.6939 13GLN HB1 171 8.332 5.516 0.706 -1.4580 -2.7522 1.2873 13GLN HB2 172 8.421 5.503 0.854 1.0990 0.5565 -1.9930 13GLN CG 173 8.509 5.641 0.711 0.1871 -0.1795 -0.0548 13GLN HG1 174 8.562 5.569 0.646 -0.6736 0.7790 -1.9108 13GLN HG2 175 8.578 5.685 0.786 1.1363 -1.0154 -0.4241 13GLN CD 176 8.475 5.757 0.615 -0.0130 0.5506 -0.1708 13GLN OE1 177 8.474 5.873 0.651 0.1938 0.5484 0.0225 13GLN NE2 178 8.435 5.720 0.492 0.4180 -0.0344 0.2841 13GLN HE21 179 8.443 5.787 0.418 2.1578 0.6249 1.0115 13GLN HE22 180 8.430 5.624 0.463 1.3332 0.2185 -0.7627 13GLN C 181 8.165 5.608 0.925 -0.1229 -1.0747 0.6097 13GLN O 182 8.175 5.568 1.042 -0.1865 0.4255 0.2581 14SER N 183 8.053 5.587 0.856 0.2259 0.7695 0.1632 14SER HN 184 8.040 5.626 0.765 3.6546 0.1941 -0.7415 14SER CA 185 7.946 5.504 0.907 -0.3428 -0.1672 -0.0854 14SER HA 186 7.910 5.552 0.996 -0.0722 -2.2396 1.2248 14SER CB 187 7.826 5.490 0.804 0.2239 0.0856 -0.1374 14SER HB1 188 7.864 5.457 0.705 2.4713 -1.5151 1.1562 14SER HB2 189 7.780 5.590 0.788 -0.8185 -0.2327 0.7049 14SER OG 190 7.727 5.402 0.852 -0.0487 0.2666 -0.3907 14SER HG1 191 7.664 5.394 0.781 -2.2721 -0.1551 1.5152 14SER C 192 7.987 5.361 0.954 0.3743 0.5944 0.3864 14SER O 193 8.047 5.282 0.881 0.2622 -0.3831 -0.2972 15GLY N 194 7.953 5.322 1.073 0.2975 -0.0321 -0.3813 15GLY HN 195 7.896 5.380 1.131 -0.5581 0.8862 -2.0564 15GLY CA 196 8.008 5.203 1.137 -0.8140 0.1331 -0.3399 15GLY HA1 197 8.013 5.116 1.074 0.5925 -1.1456 1.4244 15GLY HA2 198 7.947 5.194 1.226 0.5737 -1.2998 0.5129 15GLY C 199 8.144 5.217 1.201 0.5337 -0.6792 -0.0369 15GLY O 200 8.194 5.116 1.253 -0.3101 -0.0408 -0.3159 16GLY N 201 8.204 5.338 1.199 -0.0369 -0.2243 -0.4322 16GLY HN 202 8.157 5.407 1.144 -1.5316 -1.5041 -0.8532 16GLY CA 203 8.319 5.377 1.274 -0.8409 0.0477 -0.1614 16GLY HA1 204 8.345 5.477 1.243 4.4772 -0.8045 0.4726 16GLY HA2 205 8.405 5.314 1.252 1.7346 3.5358 -0.9106 16GLY C 206 8.331 5.378 1.423 0.6818 0.5578 0.4632 16GLY O 207 8.242 5.341 1.494 -0.2629 0.0291 0.2176 17SER N 208 8.451 5.419 1.472 -0.0005 -0.2428 -0.1845 17SER HN 209 8.524 5.449 1.411 0.6482 1.0594 1.1617 17SER CA 210 8.481 5.433 1.619 0.1004 0.1196 -0.0137 17SER HA 211 8.390 5.422 1.677 -0.5825 0.0590 -1.0605 17SER CB 212 8.579 5.327 1.673 -0.0297 -0.2665 -0.3197 17SER HB1 213 8.611 5.357 1.775 1.8242 0.1616 -0.9991 17SER HB2 214 8.667 5.332 1.606 -0.0946 3.9149 -0.3724 17SER OG 215 8.518 5.199 1.667 -0.0664 -0.4657 0.3413 17SER HG1 216 8.520 5.174 1.574 -2.6030 0.7826 -0.1271 17SER C 217 8.543 5.575 1.641 -0.1543 0.5632 0.0772 17SER O 218 8.624 5.619 1.564 -0.3654 0.2274 0.7706 18LEU N 219 8.505 5.646 1.753 -0.2075 0.1219 -0.0590 18LEU HN 220 8.437 5.612 1.817 -0.3487 1.6076 0.6210 18LEU CA 221 8.581 5.763 1.793 0.6730 -0.5517 0.4404 18LEU HA 222 8.685 5.760 1.765 1.4313 1.9001 2.6303 18LEU CB 223 8.500 5.884 1.726 -0.2983 1.1797 -0.1123 18LEU HB1 224 8.400 5.867 1.771 -0.0566 -0.3470 -0.0900 18LEU HB2 225 8.485 5.860 1.618 -1.4716 -2.3915 0.7231 18LEU CG 226 8.551 6.025 1.730 0.0848 -0.3223 -0.4176 18LEU HG 227 8.574 6.046 1.837 -2.4856 1.4211 -0.1170 18LEU CD1 228 8.679 6.046 1.647 0.1674 0.1487 -0.1404 18LEU HD11 229 8.661 6.009 1.544 -1.9099 -3.8203 1.4243 18LEU HD12 230 8.751 5.967 1.678 1.6152 1.0101 -1.1666 18LEU HD13 231 8.723 6.148 1.648 0.6839 -0.0713 0.5055 18LEU CD2 232 8.450 6.133 1.686 0.3039 -0.7082 -0.2848 18LEU HD21 233 8.506 6.226 1.708 -1.1892 -0.2805 2.1990 18LEU HD22 234 8.358 6.123 1.747 0.3993 -0.0862 -0.0316 18LEU HD23 235 8.422 6.129 1.579 -0.6426 -1.0199 -0.0381 18LEU C 236 8.580 5.785 1.940 0.3334 0.0123 -0.1149 18LEU O 237 8.483 5.749 2.010 0.1209 0.0317 0.4398 19THR N 238 8.690 5.847 1.992 -0.0840 0.1000 0.1674 19THR HN 239 8.764 5.872 1.930 1.6928 0.2634 2.2133 19THR CA 240 8.696 5.879 2.139 -0.3416 0.0362 0.2287 19THR HA 241 8.615 5.828 2.189 0.6086 -1.6629 0.1191 19THR CB 242 8.826 5.832 2.199 -0.3109 0.6735 -0.0740 19THR HB 243 8.904 5.867 2.128 -0.6405 0.5183 -0.5155 19THR OG1 244 8.830 5.694 2.214 -0.8713 0.9695 0.4521 19THR HG1 245 8.793 5.653 2.136 0.5431 -0.5774 0.5426 19THR CG2 246 8.844 5.890 2.341 -0.0569 -0.3521 -0.4493 19THR HG21 247 8.861 6.000 2.341 0.8192 -0.4609 -1.9676 19THR HG22 248 8.934 5.844 2.386 0.6937 -1.1604 -2.6191 19THR HG23 249 8.759 5.866 2.408 0.6441 -0.9276 0.2474 19THR C 250 8.688 6.030 2.147 -0.4362 0.5339 0.1362 19THR O 251 8.754 6.111 2.072 -0.1904 0.1201 -0.4490 20LEU N 252 8.609 6.080 2.241 0.3303 0.9329 0.6700 20LEU HN 253 8.551 6.014 2.287 1.6075 0.4847 1.7129 20LEU CA 254 8.597 6.211 2.292 -0.4720 0.2290 -0.0255 20LEU HA 255 8.654 6.277 2.228 0.1937 -0.9302 -0.6719 20LEU CB 256 8.455 6.257 2.298 0.3214 0.4016 0.7162 20LEU HB1 257 8.456 6.350 2.358 2.7374 0.6261 0.4472 20LEU HB2 258 8.392 6.187 2.356 -1.4257 0.5444 -0.8894 20LEU CG 259 8.387 6.285 2.163 0.6155 -0.2941 0.9155 20LEU HG 260 8.404 6.201 2.093 -0.9692 0.0271 0.1043 20LEU CD1 261 8.230 6.293 2.188 -0.2911 -0.4974 0.4199 20LEU HD11 262 8.195 6.190 2.214 -1.4941 -0.5574 -1.2499 20LEU HD12 263 8.174 6.336 2.102 -0.4830 1.6427 1.5561 20LEU HD13 264 8.220 6.366 2.271 0.0801 -2.4704 2.2836 20LEU CD2 265 8.427 6.430 2.114 -0.1814 0.1553 0.0056 20LEU HD21 266 8.538 6.434 2.107 -0.1079 0.6956 1.1209 20LEU HD22 267 8.394 6.513 2.180 0.1901 -0.2235 0.6891 20LEU HD23 268 8.390 6.445 2.011 0.8555 0.5369 -0.3258 20LEU C 269 8.668 6.215 2.424 -0.2036 0.0209 -0.5638 20LEU O 270 8.672 6.118 2.499 -0.0166 -0.1495 -0.5551 21SER N 271 8.735 6.334 2.452 -0.4234 0.2930 0.6077 21SER HN 272 8.703 6.414 2.401 -1.6051 0.0786 1.0032 21SER CA 273 8.827 6.352 2.567 -0.3892 -0.2220 -0.6429 21SER HA 274 8.797 6.277 2.639 -1.1843 0.0819 -0.6515 21SER CB 275 8.982 6.336 2.532 -1.0552 -0.7007 -0.1065 21SER HB1 276 9.001 6.406 2.448 -0.8590 0.1314 0.6148 21SER HB2 277 9.007 6.237 2.489 2.5336 0.0595 -0.0784 21SER OG 278 9.073 6.367 2.642 0.6310 0.1113 0.2830 21SER HG1 279 9.062 6.461 2.660 0.0389 0.1016 -0.0009 21SER C 280 8.797 6.486 2.633 -0.3431 0.9647 -0.9623 21SER O 281 8.771 6.578 2.559 -0.0541 0.7834 -0.1179 22CYS N 282 8.791 6.492 2.768 0.1974 0.3977 0.6293 22CYS HN 283 8.805 6.408 2.820 -1.9206 0.9547 2.2605 22CYS CA 284 8.760 6.604 2.844 -0.0655 -0.3125 0.4336 22CYS HA 285 8.786 6.695 2.794 -0.5124 -0.8982 -0.9168 22CYS CB 286 8.605 6.607 2.885 0.1528 0.6712 -0.5351 22CYS HB1 287 8.573 6.506 2.916 -1.5885 0.8093 -1.7489 22CYS HB2 288 8.563 6.621 2.783 1.4825 0.3169 -1.1514 22CYS SG 289 8.533 6.746 2.983 0.3741 0.4268 -0.0274 22CYS C 290 8.846 6.590 2.965 -0.2123 -0.3428 -0.0406 22CYS O 291 8.863 6.480 3.019 -0.1530 -0.4603 -0.3551 23ALA N 292 8.902 6.703 3.019 0.5829 -0.2194 -0.0083 23ALA HN 293 8.891 6.794 2.980 1.4848 1.1933 2.7556 23ALA CA 294 8.984 6.699 3.138 -0.7588 0.3963 -0.1398 23ALA HA 295 8.964 6.614 3.202 -0.3555 0.5178 0.1510 23ALA CB 296 9.129 6.717 3.101 0.6437 -0.4996 -0.9699 23ALA HB1 297 9.150 6.648 3.016 -0.1694 -2.2890 0.2334 23ALA HB2 298 9.200 6.693 3.182 -1.6060 0.0315 1.2731 23ALA HB3 299 9.147 6.817 3.055 -1.1144 1.3157 1.9835 23ALA C 300 8.928 6.821 3.226 -0.2668 0.4704 0.9235 23ALA O 301 8.873 6.922 3.178 -0.7650 0.3489 -0.1241 24ALA N 302 8.945 6.811 3.358 0.3191 0.3324 -0.2232 24ALA HN 303 8.962 6.724 3.403 -0.7335 0.0693 -0.3068 24ALA CA 304 8.938 6.936 3.447 0.1717 -0.1107 -0.3482 24ALA HA 305 8.960 7.025 3.391 -0.7449 1.2677 1.3713 24ALA CB 306 8.796 6.925 3.510 -0.2761 0.1325 0.0916 24ALA HB1 307 8.779 6.836 3.573 -1.2714 0.1068 -0.1942 24ALA HB2 308 8.728 6.911 3.423 -0.6199 1.6001 0.0943 24ALA HB3 309 8.772 7.013 3.574 -2.1850 0.0369 -0.4465 24ALA C 310 9.042 6.913 3.556 0.1379 -0.6214 0.0857 24ALA O 311 9.091 6.803 3.582 -0.4881 -0.2456 -0.6292 25SER N 312 9.077 7.017 3.625 0.0636 0.0387 -0.3067 25SER HN 313 9.038 7.105 3.597 -1.4124 -0.0279 1.2959 25SER CA 314 9.169 7.023 3.739 -0.4576 0.2297 0.2708 25SER HA 315 9.181 6.920 3.771 -0.4595 -0.1075 -0.7783 25SER CB 316 9.298 7.097 3.701 -0.3404 0.1707 -0.7968 25SER HB1 317 9.282 7.207 3.703 1.0230 0.3763 0.8709 25SER HB2 318 9.332 7.075 3.598 2.2507 -1.6722 0.3300 25SER OG 319 9.393 7.064 3.809 0.3045 -0.0422 -0.3908 25SER HG1 320 9.371 7.100 3.895 0.2935 -0.2487 -0.3069 25SER C 321 9.091 7.095 3.841 -0.4625 0.8756 -0.0437 25SER O 322 9.030 7.194 3.799 -0.2593 -0.2388 0.5361 26GLY N 323 9.086 7.046 3.960 -0.3378 -0.1485 -0.5047 26GLY HN 324 9.144 6.967 3.980 0.2499 0.7115 1.4492 26GLY CA 325 9.002 7.097 4.061 -0.0715 -0.1597 -0.0415 26GLY HA1 326 8.979 7.199 4.034 1.9160 0.0272 -1.2023 26GLY HA2 327 9.055 7.083 4.154 0.8909 -0.6759 -0.6440 26GLY C 328 8.880 7.013 4.082 0.1198 0.3966 0.3097 26GLY O 329 8.794 7.048 4.169 -0.0331 -0.9542 -0.0803 27SER N 330 8.862 6.906 4.002 -0.5175 0.1838 0.4157 27SER HN 331 8.936 6.890 3.937 -0.5733 -0.1634 0.4331 27SER CA 332 8.751 6.819 4.017 -0.7291 -0.1491 -0.1432 27SER HA 333 8.678 6.877 4.072 -3.8078 -1.3987 -2.6168 27SER CB 334 8.696 6.792 3.875 0.0494 -1.0986 -0.2213 27SER HB1 335 8.746 6.705 3.828 1.0304 -0.9569 0.5315 27SER HB2 336 8.699 6.877 3.804 -0.6161 -1.0187 -0.1617 27SER OG 337 8.561 6.758 3.890 0.2818 -0.0135 0.1553 27SER HG1 338 8.507 6.832 3.864 1.3604 0.6364 -0.2919 27SER C 339 8.789 6.691 4.092 0.3786 1.1988 0.0291 27SER O 340 8.893 6.628 4.075 0.1079 0.1814 -0.2103 28THR N 341 8.696 6.651 4.185 -0.1109 -0.1454 0.4482 28THR HN 342 8.615 6.704 4.211 0.4693 1.6882 -1.2413 28THR CA 343 8.706 6.514 4.249 0.9680 -0.3038 0.1073 28THR HA 344 8.789 6.463 4.201 0.4922 0.7087 -1.9249 28THR CB 345 8.735 6.526 4.400 0.2959 0.0528 0.2830 28THR HB 346 8.744 6.419 4.428 0.1317 -0.0768 -0.1466 28THR OG1 347 8.635 6.596 4.479 -0.2066 0.5797 -0.4351 28THR HG1 348 8.644 6.564 4.569 -1.0166 0.3128 -0.4397 28THR CG2 349 8.867 6.589 4.423 -0.0618 -0.6990 0.5243 28THR HG21 350 8.860 6.698 4.400 -1.8998 -0.3973 2.2074 28THR HG22 351 8.952 6.534 4.377 -0.0817 -1.4363 1.3402 28THR HG23 352 8.883 6.591 4.533 1.6863 2.8082 0.3448 28THR C 353 8.588 6.430 4.224 1.0315 0.0663 -0.1050 28THR O 354 8.476 6.475 4.196 0.1914 -0.0324 0.3215 29TYR N 355 8.602 6.296 4.236 0.2417 -0.1325 0.2037 29TYR HN 356 8.692 6.261 4.263 1.3675 2.7839 0.6681 29TYR CA 357 8.490 6.205 4.234 -0.0427 -0.0455 -0.5109 29TYR HA 358 8.435 6.227 4.144 -0.6701 -1.2485 -0.4510 29TYR CB 359 8.543 6.063 4.218 -0.3767 0.3428 0.3818 29TYR HB1 360 8.595 6.044 4.314 -1.2715 -1.2430 0.5872 29TYR HB2 361 8.617 6.071 4.136 -1.1515 1.8603 -0.2159 29TYR CG 362 8.432 5.966 4.186 0.2768 -0.7487 -0.2394 29TYR CD1 363 8.395 5.943 4.049 0.0547 0.1825 0.0400 29TYR HD1 364 8.438 6.001 3.968 -0.0281 0.4174 0.1625 29TYR CE1 365 8.311 5.837 4.019 0.2574 0.0965 0.8760 29TYR HE1 366 8.274 5.827 3.918 -0.0611 2.0195 0.7667 29TYR CZ 367 8.280 5.746 4.115 -0.3058 0.0040 0.7640 29TYR OH 368 8.194 5.637 4.083 -0.3546 -0.5091 0.3140 29TYR HH 369 8.243 5.554 4.081 -3.1386 -2.4025 1.7755 29TYR CD2 370 8.382 5.878 4.288 -0.2041 -0.2104 0.8714 29TYR HD2 371 8.402 5.896 4.393 1.8485 0.1181 0.4612 29TYR CE2 372 8.307 5.768 4.251 -0.6587 -0.0385 0.2754 29TYR HE2 373 8.254 5.709 4.325 0.0383 0.6436 1.3593 29TYR C 374 8.388 6.231 4.349 0.4025 -0.5154 -0.1324 29TYR O 375 8.268 6.225 4.336 0.2775 -0.5943 -0.8866 30SER N 376 8.446 6.263 4.464 -0.1059 -0.2094 -0.0369 30SER HN 377 8.544 6.250 4.461 0.3093 2.5600 -1.3326 30SER CA 378 8.383 6.313 4.584 -0.1764 -0.1488 -0.2242 30SER HA 379 8.310 6.237 4.610 0.1664 0.1163 1.6671 30SER CB 380 8.475 6.328 4.705 0.3958 -0.0400 0.6766 30SER HB1 381 8.498 6.226 4.743 0.8457 0.1553 0.9508 30SER HB2 382 8.416 6.372 4.788 1.5550 0.8402 1.0591 30SER OG 383 8.599 6.386 4.680 -0.0174 -0.0876 -0.4746 30SER HG1 384 8.647 6.309 4.647 0.3351 -0.3264 0.5573 30SER C 385 8.295 6.435 4.577 0.3756 -0.2456 -0.8201 30SER O 386 8.181 6.441 4.623 0.3790 0.1610 -0.4698 31SER N 387 8.334 6.533 4.492 -0.2248 -0.2246 -0.0377 31SER HN 388 8.424 6.516 4.453 -0.9938 -0.6869 -1.6734 31SER CA 389 8.283 6.665 4.496 0.4330 -0.6301 -0.3351 31SER HA 390 8.217 6.676 4.581 -0.1279 -1.5287 -0.6463 31SER CB 391 8.383 6.780 4.500 0.0469 -0.1525 -0.1228 31SER HB1 392 8.439 6.762 4.594 1.8640 -1.2851 -1.3603 31SER HB2 393 8.336 6.879 4.518 0.3810 -0.0441 0.1850 31SER OG 394 8.466 6.785 4.377 0.5227 -0.5363 -0.7351 31SER HG1 395 8.550 6.744 4.400 -0.6324 -1.5959 1.8753 31SER C 396 8.193 6.681 4.380 0.3046 -0.7904 -0.6072 31SER O 397 8.121 6.780 4.371 -0.3051 0.3813 -0.0010 32HSD N 398 8.197 6.583 4.282 0.3763 -0.2474 -0.0328 32HSD HN 399 8.237 6.492 4.293 0.7605 -0.2571 -1.3088 32HSD CA 400 8.150 6.606 4.142 -0.0587 -0.0495 -0.1331 32HSD HA 401 8.052 6.649 4.158 0.1110 -0.4039 2.3069 32HSD CB 402 8.245 6.695 4.058 0.4621 -0.1562 0.1768 32HSD HB1 403 8.232 6.669 3.951 0.9183 -2.5086 0.6384 32HSD HB2 404 8.354 6.681 4.072 0.6949 1.3114 0.0165 32HSD ND1 405 8.124 6.918 4.020 0.0556 -0.0178 0.3878 32HSD HD1 406 8.038 6.884 3.983 0.6406 -1.6947 0.4719 32HSD CG 407 8.233 6.848 4.067 -0.2277 -0.6489 0.2520 32HSD CE1 408 8.144 7.048 4.067 -0.3828 0.7699 -0.2004 32HSD HE1 409 8.075 7.131 4.046 -0.5932 0.7667 0.4564 32HSD NE2 410 8.256 7.066 4.126 -0.1123 -0.5816 -1.0476 32HSD CD2 411 8.314 6.938 4.129 0.2233 -0.3890 -0.9570 32HSD HD2 412 8.409 6.911 4.171 -1.6184 -0.5057 3.7080 32HSD C 413 8.126 6.477 4.065 0.2210 0.0850 -0.0656 32HSD O 414 8.190 6.375 4.086 -0.0674 -0.6447 0.4648 33CYS N 415 8.031 6.484 3.969 -0.1923 -0.9688 -0.1299 33CYS HN 416 7.978 6.567 3.982 2.1649 0.3776 1.4668 33CYS CA 417 8.003 6.380 3.870 -0.2151 0.0780 -0.3283 33CYS HA 418 8.069 6.297 3.886 -0.0033 0.4204 0.6526 33CYS CB 419 7.863 6.314 3.890 0.0830 -0.1173 -0.7325 33CYS HB1 420 7.855 6.219 3.833 0.6691 0.2846 -1.4935 33CYS HB2 421 7.784 6.387 3.863 1.8727 1.7084 -1.2446 33CYS SG 422 7.829 6.284 4.068 -0.1588 0.2716 0.0934 33CYS C 423 8.011 6.443 3.728 0.0219 0.7365 0.4138 33CYS O 424 7.988 6.562 3.710 0.1519 -0.8615 0.2199 34MET N 425 8.061 6.364 3.633 -0.7575 0.2705 -0.3512 34MET HN 426 8.083 6.268 3.647 0.8448 0.7731 0.8878 34MET CA 427 8.088 6.417 3.504 0.1810 -0.2039 0.9042 34MET HA 428 8.044 6.515 3.496 -0.9507 -0.6596 1.3470 34MET CB 429 8.240 6.431 3.479 -0.1624 -0.7653 0.4236 34MET HB1 430 8.258 6.499 3.393 -2.5566 0.3728 0.7465 34MET HB2 431 8.281 6.330 3.457 -0.3982 -0.6183 -0.7528 34MET CG 432 8.332 6.487 3.593 0.9073 0.0698 0.3959 34MET HG1 433 8.342 6.402 3.663 1.9586 -0.3153 -0.2084 34MET HG2 434 8.289 6.578 3.641 1.4402 -0.2763 1.5486 34MET SD 435 8.507 6.524 3.543 0.1347 -0.4474 -0.7354 34MET CE 436 8.491 6.658 3.418 -0.4393 0.3439 0.0601 34MET HE1 437 8.579 6.725 3.416 0.1692 -0.4067 0.6448 34MET HE2 438 8.399 6.719 3.425 0.1347 1.1671 0.5466 34MET HE3 439 8.495 6.612 3.317 1.0168 -1.2000 0.7605 34MET C 440 8.016 6.344 3.395 -0.0352 -0.0121 -0.4150 34MET O 441 7.957 6.235 3.418 0.2750 0.3368 1.1603 35GLY N 442 8.006 6.411 3.279 0.6027 -0.3621 0.1496 35GLY HN 443 8.039 6.505 3.267 -1.3601 0.2754 -0.5627 35GLY CA 444 7.921 6.355 3.169 -0.5624 -0.4078 -0.4283 35GLY HA1 445 7.817 6.349 3.199 -0.0620 1.6821 2.0689 35GLY HA2 446 7.966 6.259 3.150 1.1615 0.0644 1.0637 35GLY C 447 7.930 6.433 3.045 -0.2971 -0.7213 0.3620 35GLY O 448 8.016 6.521 3.031 -0.1797 -0.3081 -0.4605 36TRP N 449 7.845 6.412 2.944 -0.4929 0.1319 0.6141 36TRP HN 450 7.772 6.344 2.946 -0.8193 0.4150 -0.5308 36TRP CA 451 7.853 6.462 2.807 0.6206 0.2957 -0.2324 36TRP HA 452 7.891 6.564 2.809 0.4882 0.3299 0.6854 36TRP CB 453 7.936 6.368 2.712 0.4750 0.1586 -0.0013 36TRP HB1 454 7.901 6.397 2.610 -2.8649 1.0347 1.2404 36TRP HB2 455 7.915 6.261 2.733 2.6871 -0.2893 0.1667 36TRP CG 456 8.081 6.380 2.719 -0.9956 -0.3679 0.2114 36TRP CD1 457 8.157 6.315 2.814 0.1188 -0.7992 -0.5983 36TRP HD1 458 8.106 6.263 2.894 -1.1528 -0.2977 -1.0689 36TRP NE1 459 8.293 6.335 2.785 0.3189 -0.3934 -1.3327 36TRP HE1 460 8.368 6.297 2.835 -0.2460 1.8340 1.4486 36TRP CE2 461 8.302 6.419 2.675 -0.0262 -0.0595 0.0326 36TRP CD2 462 8.170 6.456 2.638 0.0226 0.2828 0.4430 36TRP CE3 463 8.145 6.542 2.529 0.0013 0.8516 0.3492 36TRP HE3 464 8.043 6.574 2.511 0.7343 3.5373 0.4443 36TRP CZ3 465 8.257 6.594 2.460 -0.0453 0.1857 -0.6696 36TRP HZ3 466 8.243 6.653 2.372 -1.2117 1.6107 0.4223 36TRP CZ2 467 8.405 6.464 2.609 -0.5643 0.1678 0.3446 36TRP HZ2 468 8.505 6.453 2.649 -0.3222 0.5320 -0.1380 36TRP CH2 469 8.385 6.554 2.502 -0.0102 -0.8994 0.7489 36TRP HH2 470 8.467 6.593 2.443 -1.2072 0.9710 0.2514 36TRP C 471 7.710 6.459 2.748 -0.6900 0.3255 -0.0209 36TRP O 472 7.631 6.367 2.764 -0.3375 -0.7645 -0.1526 37PHE N 473 7.681 6.568 2.674 0.8437 0.2097 0.2566 37PHE HN 474 7.744 6.644 2.658 -2.4908 3.3196 0.3699 37PHE CA 475 7.548 6.598 2.620 -1.0496 0.5161 0.8077 37PHE HA 476 7.470 6.525 2.636 0.1688 -0.5131 2.2800 37PHE CB 477 7.503 6.740 2.664 0.1686 -0.4877 0.3451 37PHE HB1 478 7.416 6.779 2.606 -0.5750 -3.2595 -0.5456 37PHE HB2 479 7.593 6.805 2.656 1.1035 -1.8447 -0.6267 37PHE CG 480 7.464 6.731 2.807 0.7688 0.3748 -0.7970 37PHE CD1 481 7.552 6.766 2.913 -0.4508 -0.2471 -0.7546 37PHE HD1 482 7.648 6.811 2.894 -0.6502 0.0572 -1.0489 37PHE CE1 483 7.519 6.731 3.048 0.0116 0.1515 -0.5021 37PHE HE1 484 7.582 6.755 3.132 1.3875 -0.1061 -1.4294 37PHE CZ 485 7.393 6.664 3.072 0.1995 -0.0021 -0.5664 37PHE HZ 486 7.357 6.643 3.172 0.6699 -1.9552 -0.7609 37PHE CD2 487 7.338 6.678 2.842 0.4059 -0.9989 0.2684 37PHE HD2 488 7.276 6.649 2.758 0.8878 -0.4049 -0.3064 37PHE CE2 489 7.304 6.646 2.967 -0.8901 0.7977 0.0878 37PHE HE2 490 7.208 6.602 2.990 -1.0431 1.1017 0.0309 37PHE C 491 7.555 6.598 2.461 -0.9581 -0.1676 0.2663 37PHE O 492 7.657 6.625 2.398 -0.2063 0.0012 -0.4178 38ARG N 493 7.435 6.577 2.397 -0.1576 -0.0231 -0.3712 38ARG HN 494 7.351 6.561 2.448 0.5034 -2.2682 0.0965 38ARG CA 495 7.415 6.577 2.253 -0.0031 0.5522 -0.0009 38ARG HA 496 7.508 6.583 2.200 -0.8048 -0.0619 -1.5434 38ARG CB 497 7.345 6.442 2.212 -0.1826 0.1343 0.0506 38ARG HB1 498 7.243 6.443 2.257 0.4274 0.8092 1.4976 38ARG HB2 499 7.398 6.363 2.270 1.1381 0.8989 -0.0844 38ARG CG 500 7.344 6.419 2.054 0.3165 0.2293 0.5719 38ARG HG1 501 7.442 6.449 2.009 -0.2498 0.0290 -0.8578 38ARG HG2 502 7.267 6.490 2.018 0.6318 -0.1357 -0.9089 38ARG CD 503 7.313 6.274 2.003 0.3953 0.5867 -0.0102 38ARG HD1 504 7.382 6.194 2.039 0.4380 -1.7696 -4.5899 38ARG HD2 505 7.311 6.277 1.892 1.8750 3.0328 -0.0437 38ARG NE 506 7.170 6.249 2.050 0.3369 0.7777 -0.4199 38ARG HE 507 7.114 6.332 2.058 -1.6582 -0.2997 -2.4097 38ARG CZ 508 7.113 6.124 2.068 -0.1431 -0.5545 -1.0072 38ARG NH1 509 7.166 6.012 2.038 0.1741 0.5729 0.1852 38ARG HH11 510 7.252 6.006 1.986 1.5443 -1.7286 2.5212 38ARG HH12 511 7.106 5.934 2.053 0.7682 0.4028 1.8861 38ARG NH2 512 6.989 6.126 2.110 0.1668 -0.5503 -0.1997 38ARG HH21 513 6.938 6.042 2.091 0.9863 -1.4238 1.2549 38ARG HH22 514 6.933 6.207 2.123 -0.3376 -0.9212 -0.0475 38ARG C 515 7.314 6.684 2.215 0.0192 0.0784 0.7988 38ARG O 516 7.206 6.692 2.273 0.4704 0.6041 -0.1914 39GLN N 517 7.339 6.776 2.122 0.4789 0.0178 0.4223 39GLN HN 518 7.432 6.779 2.086 0.3390 -1.2960 -0.0838 39GLN CA 519 7.252 6.860 2.050 0.5900 -0.0823 -0.7100 39GLN HA 520 7.153 6.854 2.094 -0.9139 1.4219 -3.6116 39GLN CB 521 7.320 6.999 2.038 0.0934 0.4786 -0.2109 39GLN HB1 522 7.301 7.035 1.935 0.2180 -0.1001 -0.4381 39GLN HB2 523 7.427 6.987 2.067 -0.1859 -0.9251 0.2861 39GLN CG 524 7.253 7.106 2.132 0.2861 -0.4423 -0.3233 39GLN HG1 525 7.316 7.198 2.121 -2.3000 1.5180 0.4042 39GLN HG2 526 7.267 7.064 2.233 -1.0172 1.4434 0.7013 39GLN CD 527 7.102 7.137 2.109 -0.2904 -0.8491 -0.1919 39GLN OE1 528 7.018 7.074 2.170 0.0786 -0.2097 0.4522 39GLN NE2 529 7.078 7.236 2.013 0.7821 0.1710 0.0517 39GLN HE21 530 6.985 7.270 2.018 0.2798 -1.2221 0.7679 39GLN HE22 531 7.157 7.270 1.962 1.8407 -0.8917 0.9130 39GLN C 532 7.229 6.810 1.913 -0.2101 0.4498 0.2784 39GLN O 533 7.322 6.787 1.831 -0.1140 0.3107 -0.3653 40ALA N 534 7.106 6.785 1.875 0.1878 0.2662 0.2127 40ALA HN 535 7.030 6.796 1.939 -1.1613 -0.0916 -1.2467 40ALA CA 536 7.054 6.774 1.739 1.1168 0.2871 0.1685 40ALA HA 537 7.132 6.795 1.667 -0.7902 -1.8060 -2.7384 40ALA CB 538 7.004 6.630 1.708 0.0977 -0.0994 -0.0822 40ALA HB1 539 6.977 6.623 1.601 -1.1443 1.3403 0.0980 40ALA HB2 540 6.919 6.601 1.773 0.0034 0.7492 0.1910 40ALA HB3 541 7.087 6.560 1.731 0.3524 0.0523 -0.5410 40ALA C 542 6.938 6.872 1.730 -0.6044 0.0047 -0.6401 40ALA O 543 6.840 6.857 1.803 -0.2841 0.2848 -0.3275 41PRO N 544 6.948 6.973 1.642 -0.4573 0.0056 -0.2723 41PRO CD 545 7.060 6.986 1.549 -0.2293 -0.6857 -0.2664 41PRO HD1 546 7.055 6.916 1.463 -1.8203 1.4125 -1.9889 41PRO HD2 547 7.156 6.982 1.605 0.2052 1.1341 -0.8165 41PRO CA 548 6.840 7.073 1.614 -0.0515 0.7889 0.5019 41PRO HA 549 6.850 7.148 1.691 -0.0938 0.4022 0.8931 41PRO CB 550 6.884 7.136 1.476 0.2717 0.3251 0.0230 41PRO HB1 551 6.847 7.241 1.475 -0.5482 0.0377 -0.2984 41PRO HB2 552 6.839 7.087 1.387 -1.4845 1.9330 -0.0460 41PRO CG 553 7.042 7.125 1.477 0.2213 0.1056 -0.1925 41PRO HG1 554 7.085 7.135 1.376 1.8193 1.7336 0.5817 41PRO HG2 555 7.086 7.206 1.540 1.0077 -2.1811 2.4086 41PRO C 556 6.701 7.018 1.614 0.0478 -0.4593 -0.3673 41PRO O 557 6.665 6.924 1.540 -0.3530 -0.0993 0.3067 42GLY N 558 6.610 7.075 1.699 -0.3210 -1.3787 -0.0871 42GLY HN 559 6.638 7.147 1.763 -1.8223 -1.8149 1.1164 42GLY CA 560 6.470 7.057 1.680 -0.2136 -0.8575 0.0095 42GLY HA1 561 6.437 7.007 1.590 -3.1591 -0.0517 0.5425 42GLY HA2 562 6.433 7.159 1.676 2.6198 0.3757 1.7418 42GLY C 563 6.409 6.991 1.801 0.2777 0.0096 0.2154 42GLY O 564 6.291 7.005 1.820 0.0084 0.6718 0.0244 43LYS N 565 6.490 6.915 1.874 0.5902 -0.1101 -0.0197 43LYS HN 566 6.582 6.894 1.843 1.1532 1.3484 0.5837 43LYS CA 567 6.454 6.859 1.999 0.3774 0.5020 -0.4201 43LYS HA 568 6.353 6.889 2.023 0.2296 -0.3535 0.1039 43LYS CB 569 6.450 6.705 1.990 0.0167 -0.0752 -0.9158 43LYS HB1 570 6.373 6.684 1.912 0.7526 0.5938 -1.8457 43LYS HB2 571 6.426 6.650 2.083 1.3690 -2.9028 -2.1201 43LYS CG 572 6.580 6.644 1.936 0.7425 -0.9491 -0.2963 43LYS HG1 573 6.662 6.677 2.005 -0.1556 -0.9416 0.7960 43LYS HG2 574 6.589 6.682 1.832 -0.8862 2.1308 0.5759 43LYS CD 575 6.578 6.492 1.943 0.7302 -0.5460 0.0494 43LYS HD1 576 6.484 6.452 1.897 -0.8357 1.1402 1.6298 43LYS HD2 577 6.566 6.460 2.048 -2.3879 -0.6081 -0.2274 43LYS CE 578 6.706 6.434 1.876 0.4530 -0.3458 -0.3440 43LYS HE1 579 6.796 6.474 1.928 1.7639 -0.3231 -2.5216 43LYS HE2 580 6.715 6.454 1.767 -0.3241 -1.7829 -0.6919 43LYS NZ 581 6.722 6.286 1.900 0.4535 0.7082 0.0741 43LYS HZ1 582 6.789 6.242 1.834 -1.9949 -2.3090 -0.6120 43LYS HZ2 583 6.638 6.232 1.873 -0.3250 1.8675 0.0956 43LYS HZ3 584 6.742 6.258 1.998 1.0942 1.6125 0.2153 43LYS C 585 6.554 6.896 2.109 -0.2259 0.3249 0.7666 43LYS O 586 6.668 6.927 2.073 -0.1077 0.1591 -0.0795 44GLU N 587 6.511 6.907 2.233 0.0827 -0.4598 -0.1768 44GLU HN 588 6.419 6.875 2.254 -0.4169 1.5867 0.9479 44GLU CA 589 6.599 6.936 2.342 0.3181 0.1746 -0.0982 44GLU HA 590 6.649 7.028 2.318 1.3222 -1.0181 -3.0089 44GLU CB 591 6.521 6.941 2.478 0.1056 0.1038 0.6101 44GLU HB1 592 6.589 6.929 2.565 0.0034 0.3431 0.7228 44GLU HB2 593 6.450 6.856 2.470 -0.6635 0.9352 -3.8682 44GLU CG 594 6.425 7.063 2.499 0.1928 -0.1991 1.0002 44GLU HG1 595 6.347 7.070 2.420 -0.7454 0.3575 1.9351 44GLU HG2 596 6.495 7.149 2.495 -0.9932 0.7481 -0.5487 44GLU CD 597 6.352 7.059 2.632 -0.1524 0.3436 -0.3853 44GLU OE1 598 6.357 7.150 2.722 0.2421 0.2634 0.3715 44GLU OE2 599 6.269 6.963 2.646 -0.3034 -0.2174 0.4100 44GLU C 600 6.705 6.829 2.365 0.1049 -0.3484 -1.0599 44GLU O 601 6.690 6.709 2.353 0.1434 -0.1868 0.1170 45ARG N 602 6.827 6.873 2.407 0.1778 -0.7165 0.5057 45ARG HN 603 6.837 6.971 2.391 1.2761 -0.5260 2.0664 45ARG CA 604 6.947 6.793 2.437 0.0849 -0.8258 -0.5803 45ARG HA 605 6.969 6.753 2.339 -0.8294 1.5198 -1.8310 45ARG CB 606 7.071 6.880 2.486 -0.5037 -0.4160 -0.6799 45ARG HB1 607 7.098 6.940 2.397 0.6167 0.2652 0.0959 45ARG HB2 608 7.153 6.813 2.520 -0.8352 0.0698 1.2377 45ARG CG 609 7.057 6.982 2.609 -0.0871 -0.1562 -0.4700 45ARG HG1 610 6.985 7.058 2.572 -0.3197 -0.3347 -0.3880 45ARG HG2 611 7.157 7.031 2.611 -0.1269 0.1195 -2.6324 45ARG CD 612 7.019 6.926 2.753 -0.2981 0.3771 0.8578 45ARG HD1 613 7.078 6.833 2.766 -2.4373 -0.7984 2.8257 45ARG HD2 614 6.914 6.893 2.758 0.5614 -2.6126 0.9073 45ARG NE 615 7.056 7.032 2.853 -0.3189 -0.1037 -0.0554 45ARG HE 616 7.055 7.123 2.812 -1.6513 -0.8395 -1.8043 45ARG CZ 617 7.102 7.016 2.979 0.7363 -0.1249 0.3706 45ARG NH1 618 7.102 6.895 3.031 0.1605 -0.0630 0.0838 45ARG HH11 619 7.051 6.825 2.982 -0.6704 -0.4469 1.4456 45ARG HH12 620 7.166 6.883 3.106 2.0700 -3.1311 -1.8203 45ARG NH2 621 7.160 7.115 3.042 -0.3855 0.2479 0.1424 45ARG HH21 622 7.191 7.198 2.996 1.7484 -0.4418 0.2270 45ARG HH22 623 7.208 7.088 3.126 -1.2598 -1.1019 0.2243 45ARG C 624 6.933 6.673 2.530 0.1878 0.2944 -0.2075 45ARG O 625 6.863 6.664 2.632 0.2304 0.2474 -0.0220 46GLU N 626 7.000 6.564 2.493 -0.0332 0.2467 0.3986 46GLU HN 627 7.050 6.572 2.407 1.3411 0.9079 1.2184 46GLU CA 628 6.976 6.432 2.542 -0.2404 -0.0424 0.3114 46GLU HA 629 6.905 6.429 2.624 -1.3804 1.4244 -0.5563 46GLU CB 630 6.935 6.340 2.424 0.3581 0.2452 -0.0430 46GLU HB1 631 6.947 6.232 2.449 -4.2758 -0.8477 -1.4933 46GLU HB2 632 6.999 6.360 2.336 -2.8157 1.7542 -2.2154 46GLU CG 633 6.784 6.349 2.386 -0.1845 0.2343 0.3354 46GLU HG1 634 6.768 6.459 2.375 -0.2749 0.4416 2.1805 46GLU HG2 635 6.716 6.300 2.459 -0.7227 -1.0821 -0.9891 46GLU CD 636 6.754 6.276 2.251 0.2382 0.0777 -0.0025 46GLU OE1 637 6.674 6.179 2.245 0.4920 0.1617 -0.5299 46GLU OE2 638 6.819 6.324 2.149 0.1351 -0.0703 0.3247 46GLU C 639 7.116 6.403 2.605 0.4493 0.1037 -0.6993 46GLU O 640 7.226 6.409 2.555 -0.0223 -0.1861 0.0878 47GLY N 641 7.106 6.378 2.739 -0.6804 0.4408 0.3162 47GLY HN 642 7.017 6.379 2.784 -1.2601 -1.8468 -0.6384 47GLY CA 643 7.216 6.325 2.818 0.3197 -0.0806 0.1678 47GLY HA1 644 7.172 6.331 2.916 1.1740 1.7609 0.4721 47GLY HA2 645 7.294 6.399 2.822 -0.1077 0.4529 -0.9689 47GLY C 646 7.267 6.189 2.784 0.3766 -0.0668 0.2717 47GLY O 647 7.226 6.088 2.847 -0.1787 -0.0260 -0.3455 48VAL N 648 7.346 6.172 2.672 -0.2121 0.2097 0.1551 48VAL HN 649 7.370 6.257 2.627 -0.5079 -0.0176 -0.4417 48VAL CA 650 7.384 6.048 2.608 -0.6559 0.6639 -0.0341 48VAL HA 651 7.292 5.997 2.583 -0.3518 0.5835 -1.0483 48VAL CB 652 7.450 6.072 2.468 0.5410 -0.0723 0.7762 48VAL HB 653 7.491 5.979 2.423 0.9105 0.6219 -0.3685 48VAL CG1 654 7.339 6.115 2.371 0.5748 0.4591 0.2650 48VAL HG11 655 7.302 6.219 2.381 -0.8655 0.0131 -0.2176 48VAL HG12 656 7.261 6.036 2.376 0.4008 0.4678 -1.6891 48VAL HG13 657 7.372 6.105 2.266 -3.4319 -0.1810 -1.0678 48VAL CG2 658 7.563 6.174 2.488 0.0769 -0.2056 -0.7415 48VAL HG21 659 7.605 6.180 2.385 -0.8191 -2.8688 -1.3335 48VAL HG22 660 7.652 6.137 2.544 -0.8014 -2.0631 -0.5053 48VAL HG23 661 7.528 6.270 2.531 -1.0882 -2.0069 2.6810 48VAL C 662 7.471 5.953 2.685 -0.9791 -0.3471 -1.0485 48VAL O 663 7.493 5.838 2.667 -0.4522 -0.1117 0.1659 49ALA N 664 7.528 6.015 2.797 0.0460 0.2854 -0.1852 49ALA HN 665 7.499 6.100 2.839 1.2249 -0.4942 2.4444 49ALA CA 666 7.639 5.962 2.872 0.0333 0.1122 0.1587 49ALA HA 667 7.623 5.856 2.885 -2.1525 0.5296 1.2731 49ALA CB 668 7.760 5.944 2.782 -0.3013 0.7888 0.0093 49ALA HB1 669 7.728 5.878 2.699 0.3931 1.1756 -0.5708 49ALA HB2 670 7.839 5.890 2.838 0.9984 2.6755 0.0916 49ALA HB3 671 7.815 6.033 2.744 -0.4442 -0.0596 -2.3188 49ALA C 672 7.664 6.029 3.001 -1.0787 0.3066 0.7574 49ALA O 673 7.740 6.128 3.013 0.4297 -0.2996 0.2304 50LEU N 674 7.595 5.984 3.108 -0.2727 -0.2208 0.0675 50LEU HN 675 7.515 5.926 3.095 -1.8834 0.7767 4.0927 50LEU CA 676 7.601 6.044 3.247 0.7549 0.1204 1.5422 50LEU HA 677 7.672 6.126 3.246 0.1021 0.6912 0.7454 50LEU CB 678 7.460 6.096 3.275 0.6759 0.2741 -0.0178 50LEU HB1 679 7.445 6.136 3.377 1.0850 -2.1876 1.0862 50LEU HB2 680 7.410 5.997 3.281 0.9271 0.2260 2.9336 50LEU CG 681 7.388 6.197 3.183 -0.0720 0.6243 -0.5456 50LEU HG 682 7.374 6.152 3.082 -1.0825 1.5251 -0.8266 50LEU CD1 683 7.243 6.223 3.225 -0.0584 -0.2339 -0.0295 50LEU HD11 684 7.203 6.271 3.134 1.4131 -0.6347 -0.9284 50LEU HD12 685 7.248 6.293 3.311 2.1338 2.4264 -2.1539 50LEU HD13 686 7.187 6.132 3.257 -1.0260 -0.9201 -3.3724 50LEU CD2 687 7.473 6.327 3.164 0.0411 0.6816 -0.6003 50LEU HD21 688 7.441 6.390 3.079 0.1334 1.7424 0.1298 50LEU HD22 689 7.581 6.311 3.143 0.4399 2.5818 -0.1754 50LEU HD23 690 7.463 6.383 3.260 -1.1200 0.3352 -0.5099 50LEU C 691 7.651 5.947 3.354 0.8944 -0.2701 0.1883 50LEU O 692 7.601 5.829 3.360 -0.8374 -0.1694 0.0345 51MET N 693 7.741 5.996 3.441 -0.1063 0.4336 0.5123 51MET HN 694 7.792 6.081 3.440 1.1179 -0.2820 -0.0016 51MET CA 695 7.762 5.923 3.562 -0.1290 0.2164 0.0843 51MET HA 696 7.744 5.817 3.555 -2.4724 0.5016 0.9556 51MET CB 697 7.915 5.945 3.605 -0.0865 0.0729 -0.2123 51MET HB1 698 7.926 5.897 3.704 0.8588 3.5069 1.5286 51MET HB2 699 7.917 6.056 3.619 -0.7844 0.3628 -2.1019 51MET CG 700 8.031 5.898 3.516 0.6218 -0.2811 0.3862 51MET HG1 701 8.120 5.933 3.573 -0.2063 1.0266 0.9296 51MET HG2 702 8.027 5.965 3.427 1.8944 0.7995 1.1102 51MET SD 703 8.034 5.723 3.474 0.1858 -0.1652 0.1749 51MET CE 704 8.188 5.727 3.392 -0.9137 0.2331 0.0515 51MET HE1 705 8.267 5.760 3.462 0.2029 -1.4045 -0.3615 51MET HE2 706 8.181 5.798 3.307 0.4403 -0.3614 -0.5804 51MET HE3 707 8.220 5.627 3.355 0.7639 0.9364 -0.4583 51MET C 708 7.670 5.959 3.676 0.3519 -0.0023 0.4568 51MET O 709 7.660 6.073 3.725 -0.2115 0.1621 0.4011 52THR N 710 7.592 5.858 3.720 0.0514 -0.0220 0.2687 52THR HN 711 7.604 5.768 3.679 -0.2621 0.1710 -0.2571 52THR CA 712 7.488 5.863 3.825 -1.0904 0.4075 -0.4895 52THR HA 713 7.481 5.966 3.858 1.3056 1.4403 -2.7529 52THR CB 714 7.358 5.801 3.787 0.3037 0.7479 0.6935 52THR HB 715 7.291 5.788 3.875 -0.7823 1.3981 -0.0151 52THR OG1 716 7.364 5.687 3.700 0.7492 -0.2098 0.5711 52THR HG1 717 7.388 5.614 3.758 0.5340 -1.4513 -0.8584 52THR CG2 718 7.286 5.910 3.704 -0.3729 -1.9690 0.1578 52THR HG21 719 7.280 6.006 3.759 -1.4472 0.1428 -3.3927 52THR HG22 720 7.188 5.872 3.668 0.3630 -1.2469 -2.8102 52THR HG23 721 7.344 5.927 3.611 -0.1751 0.6390 0.6994 52THR C 722 7.545 5.785 3.939 -0.4052 0.2668 0.3869 52THR O 723 7.605 5.674 3.919 0.2934 -0.1435 -0.1982 53ARG N 724 7.518 5.828 4.059 -0.4804 -0.2592 -0.4597 53ARG HN 725 7.462 5.911 4.059 -1.2541 -0.7584 -1.1997 53ARG CA 726 7.539 5.751 4.184 -0.6683 -0.5130 -0.0766 53ARG HA 727 7.643 5.721 4.175 -1.2657 -2.1861 -2.1483 53ARG CB 728 7.522 5.842 4.310 -0.3228 0.1215 0.4766 53ARG HB1 729 7.420 5.881 4.294 -0.4206 0.0077 0.8156 53ARG HB2 730 7.585 5.934 4.301 -1.7458 1.4652 3.2038 53ARG CG 731 7.548 5.765 4.443 0.5796 0.0515 -0.2431 53ARG HG1 732 7.474 5.682 4.450 2.0016 -1.3084 -0.6113 53ARG HG2 733 7.517 5.836 4.523 -1.4715 -0.4736 -0.5177 53ARG CD 734 7.688 5.712 4.464 0.1152 1.0215 -0.3795 53ARG HD1 735 7.759 5.792 4.494 0.6637 1.0317 -1.6260 53ARG HD2 736 7.722 5.657 4.374 0.5777 -0.4829 0.6816 53ARG NE 737 7.690 5.632 4.589 -0.3758 -0.1881 -0.8414 53ARG HE 738 7.622 5.642 4.662 2.4249 0.7461 1.8908 53ARG CZ 739 7.778 5.536 4.610 0.1031 0.6015 0.3192 53ARG NH1 740 7.864 5.492 4.515 0.0025 0.2120 0.3552 53ARG HH11 741 7.885 5.551 4.436 -0.3695 0.0669 0.1486 53ARG HH12 742 7.944 5.437 4.538 -0.0383 -0.8819 -1.8427 53ARG NH2 743 7.791 5.486 4.731 0.3332 0.0565 -0.4337 53ARG HH21 744 7.869 5.426 4.749 1.4453 1.3672 -0.7391 53ARG HH22 745 7.747 5.531 4.809 1.2999 0.3218 -0.0189 53ARG C 746 7.461 5.619 4.177 0.3338 0.5648 -0.9067 53ARG O 747 7.517 5.518 4.213 -0.2689 0.3359 0.6432 54SER N 748 7.334 5.621 4.127 -0.5827 -0.1213 0.2178 54SER HN 749 7.304 5.715 4.114 -0.4209 -0.2063 -0.7931 54SER CA 750 7.253 5.513 4.085 -1.1631 1.0457 0.0221 54SER HA 751 7.257 5.443 4.167 2.0821 -1.1546 -1.7791 54SER CB 752 7.106 5.553 4.059 0.1798 1.1488 0.6675 54SER HB1 753 7.055 5.578 4.155 -0.8176 -0.5267 0.6113 54SER HB2 754 7.052 5.467 4.014 -2.4269 1.3874 3.0907 54SER OG 755 7.085 5.663 3.974 -0.4975 0.0195 0.6250 54SER HG1 756 7.111 5.741 4.023 -0.4181 0.4820 -0.1490 54SER C 757 7.315 5.431 3.972 -0.0828 0.2543 -0.1836 54SER O 758 7.337 5.480 3.861 -0.1205 0.3429 -0.2050 55ARG N 759 7.339 5.301 3.978 -0.0292 -0.1414 -0.1698 55ARG HN 760 7.308 5.252 4.058 -1.4460 -0.1512 -0.7010 55ARG CA 761 7.390 5.211 3.868 -0.3632 0.3548 0.1467 55ARG HA 762 7.387 5.116 3.920 -2.9852 -0.1965 -0.8671 55ARG CB 763 7.282 5.196 3.757 -1.0963 0.1241 -0.3000 55ARG HB1 764 7.322 5.121 3.685 -1.2249 -0.9435 0.6999 55ARG HB2 765 7.266 5.288 3.698 -0.4833 1.2139 1.1553 55ARG CG 766 7.145 5.152 3.803 0.3501 0.0344 0.0708 55ARG HG1 767 7.076 5.137 3.717 1.2529 -0.4798 -0.5728 55ARG HG2 768 7.106 5.231 3.870 0.7849 0.1098 0.2353 55ARG CD 769 7.135 5.025 3.880 -0.5366 -0.2589 -0.3520 55ARG HD1 770 7.181 5.046 3.979 -0.5889 3.1164 -0.9136 55ARG HD2 771 7.194 4.945 3.831 -0.6482 0.5397 -1.8447 55ARG NE 772 6.994 4.984 3.900 0.3561 -0.0945 0.0920 55ARG HE 773 6.926 5.032 3.844 -1.1854 -0.7805 1.3255 55ARG CZ 774 6.945 4.912 4.007 0.2590 -0.8294 0.1945 55ARG NH1 775 7.016 4.864 4.104 -0.9426 -0.5304 0.2795 55ARG HH11 776 7.111 4.888 4.122 -1.3278 -1.7746 5.9703 55ARG HH12 777 6.962 4.821 4.176 0.7178 0.5993 2.3015 55ARG NH2 778 6.817 4.885 4.008 -0.1560 -0.5463 0.5683 55ARG HH21 779 6.766 4.904 3.924 0.4419 1.2398 0.5741 55ARG HH22 780 6.791 4.820 4.079 1.6871 0.2954 2.0947 55ARG C 781 7.530 5.239 3.806 0.1531 -0.9794 -0.8804 55ARG O 782 7.582 5.168 3.724 -0.3319 -0.0000 0.1027 56GLY N 783 7.601 5.352 3.851 0.6638 -0.2142 -0.3266 56GLY HN 784 7.555 5.409 3.918 -2.5561 0.2133 -2.6502 56GLY CA 785 7.727 5.402 3.788 -0.1122 -0.0452 -0.1878 56GLY HA1 786 7.787 5.316 3.760 1.3187 1.2388 -1.2660 56GLY HA2 787 7.772 5.465 3.863 -0.6409 1.4049 -1.0519 56GLY C 788 7.707 5.486 3.669 0.2800 0.7973 -0.4520 56GLY O 789 7.744 5.602 3.663 0.3757 0.2967 -0.3604 57THR N 790 7.652 5.425 3.566 -0.6247 0.6071 0.5188 57THR HN 791 7.612 5.334 3.566 0.7196 -0.0627 -1.8408 57THR CA 792 7.639 5.506 3.438 0.8434 0.3297 -0.0430 57THR HA 793 7.678 5.605 3.456 2.5569 -0.5444 1.4401 57THR CB 794 7.743 5.451 3.334 -0.0491 -0.2307 0.5062 57THR HB 795 7.700 5.360 3.286 -0.1517 0.7477 -1.3348 57THR OG1 796 7.858 5.416 3.397 -0.7238 -0.2718 -0.5324 57THR HG1 797 7.871 5.489 3.458 -2.6794 -1.1607 1.0711 57THR CG2 798 7.768 5.561 3.226 -0.4682 0.1159 -0.2263 57THR HG21 799 7.864 5.540 3.173 0.2949 1.1258 0.6937 57THR HG22 800 7.783 5.648 3.294 -1.0071 -0.1215 0.2082 57THR HG23 801 7.692 5.585 3.150 -0.3599 2.0671 0.2241 57THR C 802 7.506 5.501 3.388 0.0414 -0.4528 0.3094 57THR O 803 7.444 5.398 3.378 -0.0641 0.5946 0.1413 58SER N 804 7.451 5.612 3.342 -0.1884 0.0473 0.4141 58SER HN 805 7.513 5.690 3.352 1.5062 -1.2927 0.9157 58SER CA 806 7.327 5.624 3.271 0.5163 -0.5714 -0.0811 58SER HA 807 7.279 5.528 3.257 -2.3678 0.8920 -0.9654 58SER CB 808 7.224 5.723 3.337 -0.2307 -0.0910 -1.0133 58SER HB1 809 7.134 5.714 3.274 -0.6784 -0.4242 -0.3361 58SER HB2 810 7.254 5.830 3.341 0.5698 -0.3239 -0.3504 58SER OG 811 7.198 5.684 3.473 -0.0557 -0.0454 0.4443 58SER HG1 812 7.275 5.718 3.519 -0.1508 0.5587 0.1714 58SER C 813 7.346 5.669 3.126 -0.4633 -0.1704 0.3943 58SER O 814 7.390 5.784 3.094 -0.0053 -0.5906 0.2689 59TYR N 815 7.317 5.583 3.028 -0.5624 -0.3442 -0.0990 59TYR HN 816 7.293 5.489 3.052 -0.4684 -0.1618 0.7111 59TYR CA 817 7.316 5.611 2.882 -0.5484 -0.1568 0.6495 59TYR HA 818 7.353 5.711 2.861 -0.9036 -0.2461 -0.4525 59TYR CB 819 7.376 5.500 2.797 0.1396 -0.7439 0.3032 59TYR HB1 820 7.389 5.525 2.690 -0.4688 -0.4712 0.2925 59TYR HB2 821 7.313 5.410 2.811 -0.6740 -0.5257 -1.7257 59TYR CG 822 7.518 5.465 2.830 0.3241 0.0584 -0.0591 59TYR CD1 823 7.549 5.357 2.914 -0.0831 -0.3041 -0.0492 59TYR HD1 824 7.475 5.299 2.968 0.0899 -1.5513 -1.0878 59TYR CE1 825 7.688 5.334 2.950 -0.2089 -0.6613 0.2008 59TYR HE1 826 7.708 5.260 3.026 0.6310 -1.4741 -0.7875 59TYR CZ 827 7.788 5.421 2.905 0.4397 -0.1072 0.0554 59TYR OH 828 7.923 5.392 2.942 0.3328 -0.4217 0.2627 59TYR HH 829 7.913 5.342 3.023 2.7303 0.0359 0.9267 59TYR CD2 830 7.625 5.538 2.771 0.2567 -0.1322 0.5397 59TYR HD2 831 7.601 5.610 2.694 -0.3200 -0.9869 -0.0931 59TYR CE2 832 7.753 5.511 2.800 -0.1681 -0.2311 0.0872 59TYR HE2 833 7.828 5.569 2.749 -2.4477 3.3210 0.3893 59TYR C 834 7.168 5.630 2.826 -0.9108 0.4419 -1.1355 59TYR O 835 7.078 5.556 2.861 -0.0191 0.9962 0.0280 60ALA N 836 7.137 5.726 2.743 -0.1977 0.0270 0.2076 60ALA HN 837 7.202 5.798 2.722 -0.3468 0.0636 -0.1364 60ALA CA 838 7.009 5.728 2.665 -0.4313 -0.1071 0.8254 60ALA HA 839 6.932 5.717 2.740 0.8331 -3.5097 1.8113 60ALA CB 840 6.995 5.862 2.587 -0.0182 -0.0929 -0.4990 60ALA HB1 841 6.906 5.872 2.521 -0.4991 2.7578 0.4711 60ALA HB2 842 7.088 5.861 2.525 1.1014 1.5259 1.0684 60ALA HB3 843 6.987 5.951 2.653 0.8085 0.7733 -1.5412 60ALA C 844 6.984 5.610 2.572 -0.4795 -0.0433 0.4924 60ALA O 845 7.071 5.538 2.528 -0.0091 -0.4761 0.6020 61ASP N 846 6.861 5.589 2.545 -0.6344 -0.6610 -0.5225 61ASP HN 847 6.787 5.646 2.580 1.3654 1.5865 0.2463 61ASP CA 848 6.809 5.470 2.471 -0.1605 -0.5090 0.2119 61ASP HA 849 6.843 5.385 2.528 -2.2914 -1.8470 -0.3678 61ASP CB 850 6.648 5.468 2.458 0.1574 0.1494 -0.5878 61ASP HB1 851 6.617 5.383 2.393 0.4865 -1.5011 1.3245 61ASP HB2 852 6.601 5.562 2.419 -2.3456 0.2379 2.2600 61ASP CG 853 6.584 5.447 2.597 -0.2250 -0.4110 0.5400 61ASP OD1 854 6.648 5.376 2.682 -0.4907 -0.3589 0.0195 61ASP OD2 855 6.472 5.490 2.627 0.1470 -1.0829 -0.5996 61ASP C 856 6.864 5.457 2.333 -0.0785 0.3471 0.1911 61ASP O 857 6.890 5.352 2.278 -0.2352 0.6134 -0.5192 62SER N 858 6.889 5.569 2.261 -0.0843 0.1040 -0.0859 62SER HN 859 6.862 5.656 2.303 1.2240 -0.2481 1.5946 62SER CA 860 6.948 5.564 2.127 0.0238 1.0074 -1.0025 62SER HA 861 6.899 5.482 2.078 1.3814 -1.3299 1.2988 62SER CB 862 6.917 5.699 2.048 -0.1058 -0.7647 -0.1172 62SER HB1 863 6.808 5.714 2.058 -0.0551 0.8873 -1.6178 62SER HB2 864 6.947 5.696 1.941 0.2100 -1.9317 -0.0133 62SER OG 865 6.971 5.815 2.116 0.7020 0.1339 0.3175 62SER HG1 866 6.912 5.825 2.191 0.9712 2.5058 0.2902 62SER C 867 7.095 5.532 2.119 -0.4556 -0.2610 -1.0821 62SER O 868 7.157 5.510 2.017 -0.5781 -0.3355 -0.2043 63VAL N 869 7.162 5.539 2.236 -0.1108 -0.1914 -0.5116 63VAL HN 870 7.110 5.537 2.322 0.5198 -0.4389 -0.1241 63VAL CA 871 7.309 5.511 2.239 0.1290 0.7309 -0.6163 63VAL HA 872 7.348 5.489 2.141 3.3870 -1.5484 0.9922 63VAL CB 873 7.388 5.637 2.272 -0.7556 0.2334 0.4109 63VAL HB 874 7.493 5.607 2.252 -0.5908 -0.0857 1.6733 63VAL CG1 875 7.349 5.753 2.176 0.0537 -0.2318 0.2323 63VAL HG11 876 7.372 5.719 2.073 -2.9019 -0.5089 -0.4117 63VAL HG12 877 7.397 5.852 2.191 -0.8821 0.3041 -0.2129 63VAL HG13 878 7.240 5.771 2.170 -0.0756 -1.2891 -0.7905 63VAL CG2 879 7.352 5.671 2.418 -0.1549 -0.0031 -0.0236 63VAL HG21 880 7.243 5.687 2.433 0.2122 0.2638 2.8727 63VAL HG22 881 7.406 5.763 2.449 -0.0525 -0.1880 0.3578 63VAL HG23 882 7.391 5.595 2.489 0.9926 0.7317 0.1664 63VAL C 883 7.348 5.389 2.322 0.1259 0.3701 -0.3161 63VAL O 884 7.460 5.357 2.340 -0.1641 -0.7081 0.2549 64LYS N 885 7.248 5.315 2.374 -0.3043 0.3488 -0.3604 64LYS HN 886 7.150 5.331 2.365 -0.9024 -2.3845 0.3153 64LYS CA 887 7.283 5.195 2.456 -0.5101 -0.2998 -0.1543 64LYS HA 888 7.349 5.223 2.536 -0.4356 0.5492 -0.5058 64LYS CB 889 7.163 5.143 2.529 1.1100 0.2272 -0.0729 64LYS HB1 890 7.188 5.043 2.571 2.5433 0.6772 0.2084 64LYS HB2 891 7.078 5.139 2.457 2.2541 -1.2813 -1.4220 64LYS CG 892 7.112 5.224 2.648 -0.1440 0.0952 0.8365 64LYS HG1 893 7.122 5.333 2.630 -0.8208 0.6500 3.5005 64LYS HG2 894 7.191 5.219 2.726 3.6437 1.4662 -2.4772 64LYS CD 895 6.974 5.185 2.696 0.1277 0.3360 0.1765 64LYS HD1 896 6.978 5.074 2.690 -0.7004 0.3427 -0.7395 64LYS HD2 897 6.896 5.216 2.624 -0.3282 -1.1603 -0.0011 64LYS CE 898 6.930 5.235 2.839 -0.4454 -0.2224 0.4287 64LYS HE1 899 6.963 5.339 2.860 -1.0931 -0.5627 3.6969 64LYS HE2 900 6.980 5.167 2.911 1.3195 1.5820 0.9767 64LYS NZ 901 6.786 5.228 2.867 -0.0668 0.5731 1.0557 64LYS HZ1 902 6.748 5.134 2.892 -1.2432 1.5160 3.0982 64LYS HZ2 903 6.736 5.281 2.793 1.3933 0.4882 -0.0262 64LYS HZ3 904 6.752 5.266 2.958 -2.5015 1.1164 -0.0023 64LYS C 905 7.355 5.083 2.384 -0.0798 0.3656 -0.0719 64LYS O 906 7.292 5.022 2.296 0.2800 -0.0264 0.5302 65GLY N 907 7.478 5.046 2.417 0.5506 -0.7778 -0.2188 65GLY HN 908 7.515 5.084 2.501 1.0218 0.9219 -1.1485 65GLY CA 909 7.555 4.938 2.360 -0.9870 -0.1807 -0.9843 65GLY HA1 910 7.485 4.860 2.334 -1.1696 -0.7734 1.1193 65GLY HA2 911 7.622 4.907 2.439 -0.6658 1.1213 -0.7179 65GLY C 912 7.645 4.979 2.245 -0.0028 -0.5099 -0.6241 65GLY O 913 7.696 4.902 2.174 0.1203 -0.0357 -0.4741 66ARG N 914 7.669 5.110 2.231 0.0218 -0.0906 -0.2336 66ARG HN 915 7.640 5.172 2.304 0.3873 0.3377 -0.4470 66ARG CA 916 7.756 5.161 2.131 -0.0147 -0.4519 -0.3004 66ARG HA 917 7.812 5.081 2.085 0.6776 -1.0157 1.4242 66ARG CB 918 7.661 5.232 2.023 -0.5648 -0.0580 0.3156 66ARG HB1 919 7.735 5.286 1.960 -0.0259 2.2079 2.7415 66ARG HB2 920 7.597 5.303 2.079 -0.8002 -0.2714 0.3203 66ARG CG 921 7.574 5.125 1.951 0.4187 -0.1291 -0.8125 66ARG HG1 922 7.489 5.090 2.014 0.2361 -0.1158 -1.0513 66ARG HG2 923 7.642 5.041 1.927 0.0527 -0.1360 -1.8956 66ARG CD 924 7.516 5.159 1.817 -0.6733 1.3766 -0.4141 66ARG HD1 925 7.452 5.074 1.785 -0.9707 2.1379 -1.9575 66ARG HD2 926 7.600 5.181 1.747 0.1372 3.9106 1.2474 66ARG NE 927 7.424 5.267 1.836 0.6491 -0.6327 -0.2892 66ARG HE 928 7.354 5.259 1.907 1.0786 0.5580 0.3175 66ARG CZ 929 7.439 5.391 1.788 0.9564 -0.2024 0.0785 66ARG NH1 930 7.534 5.414 1.702 -0.5343 -0.3911 0.3922 66ARG HH11 931 7.574 5.334 1.656 0.2374 0.7701 -1.0299 66ARG HH12 932 7.528 5.493 1.642 -1.5172 -2.3753 -2.3389 66ARG NH2 933 7.354 5.491 1.807 -0.8400 0.1640 0.3319 66ARG HH21 934 7.288 5.475 1.880 -1.2464 1.0649 0.1740 66ARG HH22 935 7.386 5.584 1.785 -0.1743 -0.4006 -1.2012 66ARG C 936 7.851 5.272 2.193 -0.2045 -0.1653 0.1275 66ARG O 937 7.968 5.280 2.157 -0.5767 -0.3906 -0.3326 67PHE N 938 7.795 5.346 2.289 -0.0940 0.1624 -0.3092 67PHE HN 939 7.697 5.343 2.306 -0.2054 3.0807 -0.0329 67PHE CA 940 7.871 5.441 2.365 -0.1240 -1.0707 0.0763 67PHE HA 941 7.953 5.470 2.301 1.5158 0.9684 2.8586 67PHE CB 942 7.789 5.577 2.394 0.4362 0.9943 0.0037 67PHE HB1 943 7.837 5.651 2.461 0.6013 -1.0585 2.2957 67PHE HB2 944 7.696 5.544 2.444 1.0313 1.2483 1.3223 67PHE CG 945 7.752 5.660 2.266 0.6177 0.6199 0.6959 67PHE CD1 946 7.745 5.617 2.129 -0.2955 0.2378 -0.0234 67PHE HD1 947 7.788 5.523 2.098 1.7982 1.3814 -0.8412 67PHE CE1 948 7.702 5.702 2.032 -0.1182 -0.5797 0.7930 67PHE HE1 949 7.705 5.663 1.931 2.9501 -1.8311 1.2499 67PHE CZ 950 7.667 5.837 2.061 0.0596 0.0899 -0.4668 67PHE HZ 951 7.642 5.909 1.985 -2.1155 2.1033 1.9427 67PHE CD2 952 7.709 5.791 2.295 -0.1582 0.1793 0.2223 67PHE HD2 953 7.719 5.829 2.395 1.0114 -4.1436 2.0118 67PHE CE2 954 7.676 5.883 2.192 0.5344 0.8601 -0.3188 67PHE HE2 955 7.646 5.981 2.225 -2.7736 -0.1758 0.1926 67PHE C 956 7.924 5.388 2.494 0.0950 0.2633 0.2749 67PHE O 957 7.858 5.310 2.566 -0.2841 0.5354 -0.0279 68THR N 958 8.047 5.418 2.529 -0.1921 0.0906 0.6035 68THR HN 959 8.096 5.479 2.467 -2.8761 2.0123 0.1782 68THR CA 960 8.088 5.398 2.665 -0.3735 -0.0679 -0.3598 68THR HA 961 8.007 5.371 2.732 0.7218 1.1738 1.5705 68THR CB 962 8.196 5.293 2.677 0.2202 -0.4104 -0.3198 68THR HB 963 8.279 5.318 2.607 -0.5978 0.4794 -0.9969 68THR OG1 964 8.143 5.165 2.640 0.8741 0.2856 0.0810 68THR HG1 965 8.141 5.160 2.544 1.9569 -1.1453 0.1002 68THR CG2 966 8.250 5.257 2.819 -1.2011 0.1778 -0.5207 68THR HG21 967 8.162 5.228 2.880 -1.9114 -0.0303 -1.5994 68THR HG22 968 8.309 5.340 2.863 0.7574 -0.5357 -1.6812 68THR HG23 969 8.316 5.168 2.813 -2.2162 -0.6225 -0.1774 68THR C 970 8.155 5.522 2.718 -0.2320 -1.1761 0.3837 68THR O 971 8.244 5.578 2.649 -0.0761 0.1680 -0.2357 69ILE N 972 8.119 5.565 2.841 -0.0728 0.6960 -0.2296 69ILE HN 973 8.048 5.514 2.889 0.1506 1.6417 1.1824 69ILE CA 974 8.189 5.674 2.906 -0.3056 -0.8879 -0.6760 69ILE HA 975 8.264 5.723 2.845 -1.7728 2.8219 0.1862 69ILE CB 976 8.102 5.782 2.970 -0.1926 0.2613 -0.3069 69ILE HB 977 8.049 5.831 2.885 -0.6812 -0.9393 -0.7293 69ILE CG2 978 7.985 5.728 3.057 0.0457 -0.2167 0.3065 69ILE HG21 979 7.931 5.644 3.007 -0.1329 0.3035 -0.3853 69ILE HG22 980 7.923 5.819 3.066 0.2784 0.3059 -2.5064 69ILE HG23 981 8.029 5.693 3.153 -0.0629 -1.9063 -0.2177 69ILE CG1 982 8.184 5.903 3.027 -0.4151 0.0644 -0.0936 69ILE HG11 983 8.265 5.921 2.953 -0.9664 -0.8996 -0.9654 69ILE HG12 984 8.230 5.887 3.127 -1.3198 -2.8213 -0.0378 69ILE CD 985 8.102 6.032 3.035 0.4656 0.3539 0.8189 69ILE HD1 986 8.045 6.047 2.941 2.2561 -0.0678 -0.3801 69ILE HD2 987 8.172 6.116 3.053 2.8385 -1.3059 -0.2250 69ILE HD3 988 8.030 6.029 3.120 0.4028 1.4360 0.8187 69ILE C 989 8.269 5.607 3.020 0.0482 0.1553 -0.1906 69ILE O 990 8.227 5.514 3.086 -0.5862 0.3604 0.6402 70SER N 991 8.400 5.647 3.040 0.6925 0.4785 0.1855 70SER HN 992 8.445 5.707 2.974 1.0031 -1.8979 -1.9293 70SER CA 993 8.480 5.600 3.160 0.3161 -0.1585 0.5675 70SER HA 994 8.408 5.585 3.239 -0.3784 -1.4643 -0.2719 70SER CB 995 8.552 5.462 3.141 0.2084 0.9142 -0.3151 70SER HB1 996 8.632 5.470 3.064 0.3367 2.0050 -0.0844 70SER HB2 997 8.476 5.394 3.098 0.2405 -0.6434 1.9607 70SER OG 998 8.601 5.404 3.270 -0.3090 -0.6237 -0.3689 70SER HG1 999 8.691 5.370 3.260 -0.3816 -0.2333 -3.7789 70SER C 1000 8.569 5.706 3.207 0.2697 0.5834 0.1460 70SER O 1001 8.587 5.807 3.149 0.1943 -0.0728 0.3214 71GLN N 1002 8.625 5.689 3.326 0.9516 0.0589 -0.2770 71GLN HN 1003 8.620 5.598 3.366 -1.4659 0.3898 0.3742 71GLN CA 1004 8.713 5.783 3.382 -0.2656 -0.4110 -1.1380 71GLN HA 1005 8.739 5.869 3.321 1.2421 0.2523 0.3594 71GLN CB 1006 8.675 5.848 3.512 -0.3370 -0.4527 -0.1313 71GLN HB1 1007 8.759 5.910 3.551 -0.1427 0.6543 -2.2129 71GLN HB2 1008 8.665 5.773 3.594 -0.1079 -0.2500 0.0857 71GLN CG 1009 8.540 5.926 3.516 0.5385 -0.4782 0.1319 71GLN HG1 1010 8.461 5.871 3.461 1.9835 -0.4372 -2.0814 71GLN HG2 1011 8.567 6.018 3.460 0.0555 -0.7483 -0.5540 71GLN CD 1012 8.486 5.958 3.655 0.1057 0.4577 -0.5800 71GLN OE1 1013 8.376 6.007 3.670 0.0940 -0.3019 0.2653 71GLN NE2 1014 8.560 5.939 3.768 -0.6342 -0.4342 0.4054 71GLN HE21 1015 8.656 5.913 3.758 0.0246 0.9082 2.5478 71GLN HE22 1016 8.516 5.971 3.852 1.8232 1.5074 1.0560 71GLN C 1017 8.844 5.715 3.399 0.3483 0.7709 -0.2178 71GLN O 1018 8.857 5.610 3.455 0.3416 0.2844 -0.0656 72ASP N 1019 8.955 5.784 3.364 -0.0035 0.3908 0.0433 72ASP HN 1020 8.948 5.859 3.298 -1.2334 -0.8126 -1.2559 72ASP CA 1021 9.086 5.740 3.406 0.0746 -0.5958 -0.1230 72ASP HA 1022 9.088 5.634 3.387 0.2918 -0.5156 -0.5451 72ASP CB 1023 9.194 5.820 3.316 0.2119 -0.5368 0.4236 72ASP HB1 1024 9.216 5.916 3.369 0.8538 0.2709 -1.2421 72ASP HB2 1025 9.151 5.845 3.217 1.4553 0.2306 0.0548 72ASP CG 1026 9.327 5.757 3.316 -0.2017 -0.7001 0.1917 72ASP OD1 1027 9.400 5.743 3.412 0.1862 0.3307 -0.1793 72ASP OD2 1028 9.362 5.710 3.206 -0.4830 -0.0787 0.2340 72ASP C 1029 9.103 5.762 3.556 -0.1630 -0.3048 0.1417 72ASP O 1030 9.041 5.856 3.607 -0.5467 0.4000 0.0148 73ASN N 1031 9.179 5.678 3.629 -0.0182 0.0278 0.2296 73ASN HN 1032 9.214 5.599 3.579 -0.2953 -0.2680 0.4985 73ASN CA 1033 9.198 5.694 3.770 -0.0417 0.2706 -0.2869 73ASN HA 1034 9.127 5.763 3.811 -0.4764 0.8319 -1.9084 73ASN CB 1035 9.160 5.558 3.833 -0.0371 -1.1634 0.1654 73ASN HB1 1036 9.213 5.473 3.785 -0.5945 -1.3770 -0.0784 73ASN HB2 1037 9.051 5.556 3.813 -0.1915 -1.8782 1.0542 73ASN CG 1038 9.164 5.555 3.986 -0.3114 0.7123 0.1942 73ASN OD1 1039 9.197 5.647 4.064 -0.4973 -0.1628 0.5974 73ASN ND2 1040 9.122 5.439 4.034 0.4080 0.3979 0.8433 73ASN HD21 1041 9.053 5.391 3.979 1.0013 -0.5652 0.9187 73ASN HD22 1042 9.138 5.406 4.128 0.8594 -2.2886 -0.0772 73ASN C 1043 9.339 5.740 3.788 0.0071 0.1406 -0.3481 73ASN O 1044 9.376 5.790 3.894 0.5887 -0.0242 0.2531 74THR N 1045 9.418 5.735 3.682 -0.2625 -0.3054 0.2847 74THR HN 1046 9.378 5.713 3.593 -1.0105 1.0072 0.2696 74THR CA 1047 9.553 5.782 3.698 0.9292 0.1465 -0.3284 74THR HA 1048 9.585 5.781 3.801 3.0941 -0.2805 -0.9513 74THR CB 1049 9.647 5.684 3.633 0.0607 0.2419 -0.4310 74THR HB 1050 9.749 5.701 3.673 0.1384 -0.1135 -0.4735 74THR OG1 1051 9.662 5.701 3.491 0.1399 -0.2678 0.2076 74THR HG1 1052 9.575 5.691 3.452 0.3001 0.5479 -0.3870 74THR CG2 1053 9.610 5.532 3.649 0.1808 0.1333 -0.2045 74THR HG21 1054 9.606 5.512 3.758 0.7349 2.1557 0.2409 74THR HG22 1055 9.684 5.462 3.604 0.5192 0.5258 -0.2706 74THR HG23 1056 9.516 5.498 3.602 0.0593 -0.4525 0.4676 74THR C 1057 9.558 5.922 3.651 0.6578 -0.2603 0.2702 74THR O 1058 9.613 6.012 3.715 -0.2462 -0.0361 0.0144 75LYS N 1059 9.499 5.963 3.532 0.3724 0.3805 -1.2068 75LYS HN 1060 9.459 5.891 3.476 2.2642 0.5275 -2.8522 75LYS CA 1061 9.508 6.104 3.494 0.0462 0.3649 0.0038 75LYS HA 1062 9.576 6.168 3.548 -1.1633 1.2705 0.4878 75LYS CB 1063 9.570 6.106 3.351 -0.4071 -0.3232 0.1383 75LYS HB1 1064 9.559 6.200 3.292 -0.7396 0.2536 1.0983 75LYS HB2 1065 9.519 6.033 3.286 -0.1391 -1.1825 0.8698 75LYS CG 1066 9.724 6.080 3.345 -0.4007 0.9405 0.2331 75LYS HG1 1067 9.739 5.979 3.389 -2.2740 -0.2617 -1.7144 75LYS HG2 1068 9.775 6.160 3.403 2.8636 -0.2745 -0.7324 75LYS CD 1069 9.778 6.076 3.200 -0.0254 -0.3947 0.1375 75LYS HD1 1070 9.778 6.177 3.155 1.0778 -0.4071 0.0819 75LYS HD2 1071 9.705 6.022 3.136 1.6967 -0.9244 -1.4670 75LYS CE 1072 9.921 6.015 3.187 0.8445 0.5224 -0.6130 75LYS HE1 1073 9.945 6.003 3.080 -1.6112 0.8027 -1.2591 75LYS HE2 1074 9.928 5.916 3.237 -0.9928 0.2004 -0.9060 75LYS NZ 1075 10.021 6.099 3.240 -0.1791 -0.3459 -0.1203 75LYS HZ1 1076 9.989 6.198 3.229 1.4765 0.3704 1.0984 75LYS HZ2 1077 10.106 6.087 3.182 0.2500 1.7884 -0.0311 75LYS HZ3 1078 10.046 6.077 3.339 -3.7306 -0.8330 0.8455 75LYS C 1079 9.385 6.181 3.501 0.2091 -0.0380 0.2702 75LYS O 1080 9.384 6.294 3.462 0.6593 0.3812 -0.2464 76ASN N 1081 9.277 6.116 3.550 0.1370 -0.5936 -0.1987 76ASN HN 1082 9.290 6.033 3.604 -0.7217 -0.9154 -0.4721 76ASN CA 1083 9.147 6.175 3.568 0.6829 0.1806 -0.1577 76ASN HA 1084 9.084 6.096 3.605 -0.7700 0.7873 -1.2377 76ASN CB 1085 9.139 6.293 3.668 -0.3198 0.0213 0.0879 76ASN HB1 1086 9.034 6.302 3.704 -0.1107 2.8179 0.1730 76ASN HB2 1087 9.161 6.389 3.617 -1.0471 0.1353 -0.0249 76ASN CG 1088 9.218 6.269 3.805 0.1508 -0.1010 0.3356 76ASN OD1 1089 9.280 6.166 3.844 0.4325 -0.4228 0.1175 76ASN ND2 1090 9.225 6.380 3.880 -0.1544 0.0157 0.9495 76ASN HD21 1091 9.193 6.463 3.833 0.2541 -0.1253 0.4183 76ASN HD22 1092 9.271 6.377 3.969 -2.4435 -0.0326 2.2130 76ASN C 1093 9.076 6.207 3.441 0.3814 0.0249 0.1171 76ASN O 1094 8.966 6.261 3.448 0.0720 0.0008 0.6132 77ILE N 1095 9.134 6.188 3.318 0.1095 -0.8125 -0.0300 77ILE HN 1096 9.218 6.135 3.311 0.5380 0.0224 -1.8016 77ILE CA 1097 9.068 6.225 3.196 -0.1350 0.7301 0.4731 77ILE HA 1098 9.050 6.331 3.211 1.2161 0.9614 0.5922 77ILE CB 1099 9.167 6.204 3.080 0.4440 -0.1648 0.2908 77ILE HB 1100 9.180 6.094 3.068 -0.2718 -0.3561 1.1692 77ILE CG2 1101 9.105 6.262 2.954 0.6162 0.1449 -0.4351 77ILE HG21 1102 9.153 6.229 2.860 0.5190 -3.2883 0.5753 77ILE HG22 1103 9.079 6.369 2.971 0.4435 0.0107 0.1958 77ILE HG23 1104 9.007 6.210 2.946 1.4366 -2.1319 2.5183 77ILE CG1 1105 9.309 6.254 3.098 -1.0104 0.7437 0.1322 77ILE HG11 1106 9.359 6.243 3.000 0.6703 1.1368 0.9096 77ILE HG12 1107 9.363 6.185 3.166 -0.1368 1.0683 -0.2288 77ILE CD 1108 9.320 6.400 3.147 0.0301 0.4825 -0.0878 77ILE HD1 1109 9.265 6.470 3.081 -2.8308 -0.2923 1.2972 77ILE HD2 1110 9.428 6.424 3.152 0.6541 -2.2423 2.1722 77ILE HD3 1111 9.274 6.409 3.248 -1.0724 1.5361 -0.6611 77ILE C 1112 8.936 6.151 3.179 -0.0791 -0.8186 -0.2867 77ILE O 1113 8.918 6.033 3.201 -0.6920 0.1759 -0.2277 78LEU N 1114 8.825 6.220 3.144 -0.2250 -0.1478 -0.4872 78LEU HN 1115 8.843 6.318 3.131 1.7167 -0.2709 0.8128 78LEU CA 1116 8.701 6.162 3.112 -0.3164 0.5109 0.3551 78LEU HA 1117 8.691 6.079 3.180 -1.9616 0.8005 0.5122 78LEU CB 1118 8.587 6.263 3.138 -0.6346 0.4517 -0.0248 78LEU HB1 1119 8.587 6.347 3.065 0.2205 0.7907 0.3538 78LEU HB2 1120 8.612 6.314 3.233 0.7688 -0.8495 0.3448 78LEU CG 1121 8.446 6.199 3.134 -0.1168 0.3563 0.1573 78LEU HG 1122 8.427 6.150 3.037 -2.5299 1.0359 0.2382 78LEU CD1 1123 8.423 6.095 3.243 -0.0523 1.0695 -0.4693 78LEU HD11 1124 8.489 6.009 3.221 -1.0080 0.5667 -1.4227 78LEU HD12 1125 8.320 6.056 3.245 0.3626 -0.0468 -0.3127 78LEU HD13 1126 8.454 6.139 3.340 -1.5848 0.3119 0.3882 78LEU CD2 1127 8.345 6.323 3.149 0.4323 0.4917 -0.2001 78LEU HD21 1128 8.242 6.283 3.142 0.4496 0.7063 -2.8013 78LEU HD22 1129 8.366 6.409 3.081 -1.3530 -0.1694 -1.6824 78LEU HD23 1130 8.346 6.371 3.249 -0.1231 -0.6315 0.3669 78LEU C 1131 8.701 6.123 2.965 -0.2334 -0.4049 -0.0576 78LEU O 1132 8.714 6.212 2.877 -0.0588 -0.3763 0.4777 79TYR N 1133 8.677 5.986 2.937 0.5029 -0.3069 -0.7467 79TYR HN 1134 8.657 5.924 3.012 1.5669 -2.0487 -1.8398 79TYR CA 1135 8.686 5.927 2.806 -0.1059 0.6681 -0.5197 79TYR HA 1136 8.726 5.995 2.733 2.4134 -0.4018 -0.2330 79TYR CB 1137 8.769 5.791 2.803 0.2750 -0.5219 0.7146 79TYR HB1 1138 8.777 5.742 2.703 1.7225 -1.2984 1.1682 79TYR HB2 1139 8.719 5.714 2.866 -0.0186 -3.6441 -2.9646 79TYR CG 1140 8.904 5.805 2.854 -0.6013 -0.5106 -0.8016 79TYR CD1 1141 8.955 5.728 2.964 0.3425 0.0251 1.1001 79TYR HD1 1142 8.880 5.666 3.011 0.9696 -0.3511 1.6292 79TYR CE1 1143 9.086 5.744 3.006 -0.1048 0.3332 -0.8096 79TYR HE1 1144 9.118 5.691 3.094 1.3170 -0.2461 -1.6459 79TYR CZ 1145 9.172 5.827 2.942 -0.2293 0.2054 -0.2104 79TYR OH 1146 9.310 5.820 2.970 -0.5655 -0.4513 0.3091 79TYR HH 1147 9.331 5.774 3.052 0.9790 0.5240 0.4976 79TYR CD2 1148 8.992 5.889 2.784 -0.4898 0.6196 -0.2940 79TYR HD2 1149 8.967 5.942 2.693 3.0365 0.1986 -1.6560 79TYR CE2 1150 9.124 5.903 2.832 -0.1435 -0.3110 -0.3331 79TYR HE2 1151 9.187 5.969 2.774 -1.9495 -0.0555 -2.1010 79TYR C 1152 8.547 5.894 2.775 -0.5766 0.9304 0.2325 79TYR O 1153 8.478 5.834 2.854 -0.2248 0.8009 -0.2039 80LEU N 1154 8.510 5.937 2.650 0.1109 0.7078 -0.0308 80LEU HN 1155 8.562 5.993 2.587 -0.4791 1.7409 0.3805 80LEU CA 1156 8.383 5.892 2.595 0.1454 -0.8083 -0.0818 80LEU HA 1157 8.329 5.821 2.655 -3.0687 2.9685 1.9174 80LEU CB 1158 8.274 6.003 2.590 -0.1081 0.1371 -0.0569 80LEU HB1 1159 8.335 6.093 2.566 1.1510 -0.5787 0.3455 80LEU HB2 1160 8.244 6.014 2.697 -1.8327 -0.5798 -0.4293 80LEU CG 1161 8.148 5.987 2.501 -0.6704 0.3477 -0.3684 80LEU HG 1162 8.170 5.954 2.398 1.0379 -0.1428 0.1209 80LEU CD1 1163 8.061 5.879 2.565 0.6855 -0.8498 -0.0561 80LEU HD11 1164 7.973 5.857 2.501 -1.4088 1.2267 1.8932 80LEU HD12 1165 8.023 5.906 2.666 -1.0222 -0.8528 -0.6650 80LEU HD13 1166 8.111 5.783 2.589 -1.0927 -1.7143 0.3489 80LEU CD2 1167 8.075 6.120 2.486 0.3092 -0.1612 0.2107 80LEU HD21 1168 8.048 6.161 2.586 2.3035 0.9528 0.3582 80LEU HD22 1169 7.992 6.107 2.413 -1.0183 -0.3476 1.7052 80LEU HD23 1170 8.146 6.198 2.451 -1.2163 1.8763 1.4202 80LEU C 1171 8.413 5.827 2.464 -0.2646 0.1909 0.0911 80LEU O 1172 8.481 5.886 2.380 0.1530 -0.5539 -0.1963 81GLN N 1173 8.386 5.697 2.446 -0.3905 -0.7751 0.1004 81GLN HN 1174 8.341 5.644 2.518 -0.2064 0.5759 1.2352 81GLN CA 1175 8.420 5.629 2.321 0.5893 -0.9106 0.7839 81GLN HA 1176 8.478 5.690 2.254 3.7156 -2.7062 1.6460 81GLN CB 1177 8.515 5.515 2.353 -0.1108 0.2895 0.5191 81GLN HB1 1178 8.466 5.439 2.417 0.8300 -0.6278 0.1917 81GLN HB2 1179 8.600 5.557 2.411 -0.3346 2.1040 -0.4152 81GLN CG 1180 8.578 5.458 2.223 0.2985 0.7240 0.3193 81GLN HG1 1181 8.629 5.537 2.164 -0.7067 2.0605 1.1923 81GLN HG2 1182 8.501 5.412 2.158 0.7769 0.8375 -0.3339 81GLN CD 1183 8.676 5.341 2.244 -0.1692 0.3216 -0.1868 81GLN OE1 1184 8.704 5.276 2.142 0.3492 -0.5148 -0.1825 81GLN NE2 1185 8.742 5.322 2.362 0.5214 -0.6038 0.2782 81GLN HE21 1186 8.810 5.250 2.380 -0.9292 -1.5635 2.4509 81GLN HE22 1187 8.715 5.376 2.442 -0.9026 1.0985 -1.2526 81GLN C 1188 8.291 5.578 2.261 -0.5364 -0.0559 0.0247 81GLN O 1189 8.207 5.529 2.335 0.7290 -0.7716 0.1109 82MET N 1190 8.281 5.605 2.131 0.1149 0.1845 -0.0444 82MET HN 1191 8.348 5.649 2.072 -2.0404 4.2295 0.2354 82MET CA 1192 8.167 5.558 2.050 -0.4572 -0.2262 -0.0455 82MET HA 1193 8.103 5.502 2.117 -0.1921 -1.0344 -0.4656 82MET CB 1194 8.082 5.672 1.984 0.0042 1.2893 -0.4509 82MET HB1 1195 7.996 5.625 1.930 0.5288 1.5335 -1.5151 82MET HB2 1196 8.133 5.707 1.892 -1.7236 1.8545 -1.2506 82MET CG 1197 8.032 5.789 2.075 -0.4243 -0.3582 -0.2640 82MET HG1 1198 7.980 5.739 2.159 -0.9886 -0.0662 -0.4392 82MET HG2 1199 7.960 5.835 2.004 -1.6686 0.1750 1.3038 82MET SD 1200 8.158 5.911 2.122 0.2045 -0.0464 -0.3122 82MET CE 1201 8.203 5.993 1.968 0.1636 -0.4769 0.2770 82MET HE1 1202 8.278 6.073 1.985 1.1674 -1.1154 -0.9659 82MET HE2 1203 8.109 6.032 1.924 0.5491 -0.2589 -0.3664 82MET HE3 1204 8.247 5.922 1.895 1.4600 -0.9306 1.4526 82MET C 1205 8.213 5.466 1.944 -0.7028 0.0882 -0.5887 82MET O 1206 8.296 5.501 1.862 -0.0647 0.3259 -0.0191 83ASN N 1207 8.158 5.338 1.944 0.5122 0.6609 -0.8617 83ASN HN 1208 8.090 5.309 2.011 1.6843 -0.6972 -0.1974 83ASN CA 1209 8.186 5.230 1.845 -0.8059 -0.5432 -0.3567 83ASN HA 1210 8.259 5.263 1.773 1.1112 -0.8009 1.3478 83ASN CB 1211 8.246 5.113 1.924 -0.5274 -0.3556 0.2387 83ASN HB1 1212 8.274 5.023 1.866 2.4299 0.1841 0.6596 83ASN HB2 1213 8.167 5.077 1.994 -0.7341 -2.9168 -1.1984 83ASN CG 1214 8.360 5.148 2.015 -0.1956 -0.6517 0.3801 83ASN OD1 1215 8.354 5.162 2.136 -0.2924 -0.0935 -0.5461 83ASN ND2 1216 8.473 5.188 1.952 0.1909 -0.2718 0.2081 83ASN HD21 1217 8.551 5.228 2.000 -0.3414 0.0875 0.7890 83ASN HD22 1218 8.482 5.181 1.852 1.5123 -0.3759 0.3085 83ASN C 1219 8.067 5.183 1.789 0.9357 0.2933 0.0893 83ASN O 1220 7.971 5.143 1.857 -0.5269 -0.2792 0.1575 84SER N 1221 8.058 5.187 1.655 -0.2850 -0.2771 -0.0049 84SER HN 1222 8.143 5.223 1.616 -0.0142 -1.6181 -0.7360 84SER CA 1223 7.939 5.161 1.582 -0.2567 -0.8452 0.5637 84SER HA 1224 7.982 5.128 1.489 0.5052 0.2415 0.5050 84SER CB 1225 7.858 5.031 1.621 0.5640 0.8751 0.6518 84SER HB1 1226 7.797 5.044 1.713 -0.5014 -0.5958 0.1969 84SER HB2 1227 7.931 4.951 1.646 -2.1622 -1.3540 2.1441 84SER OG 1228 7.769 4.990 1.511 -0.1513 0.6480 0.0535 84SER HG1 1229 7.823 4.986 1.432 -0.2200 -0.7525 0.0559 84SER C 1230 7.858 5.281 1.555 -0.2985 -0.0151 -0.3875 84SER O 1231 7.734 5.270 1.584 0.1007 0.0384 0.1070 85LEU N 1232 7.918 5.401 1.519 -0.9697 -0.3585 -0.0084 85LEU HN 1233 8.017 5.414 1.523 -0.8709 -0.5999 -1.3942 85LEU CA 1234 7.858 5.527 1.473 -0.1995 0.0020 0.1326 85LEU HA 1235 7.789 5.563 1.548 -0.4842 0.1783 -0.2094 85LEU CB 1236 7.976 5.637 1.453 0.2423 0.2988 0.0185 85LEU HB1 1237 7.936 5.726 1.400 -0.5958 0.2924 0.6216 85LEU HB2 1238 8.063 5.597 1.398 -0.7240 -0.4321 -1.0263 85LEU CG 1239 8.028 5.685 1.594 0.0140 0.1092 -0.2296 85LEU HG 1240 8.033 5.596 1.661 -3.3011 0.7513 1.0716 85LEU CD1 1241 8.173 5.742 1.590 -0.1449 -0.1948 -0.2771 85LEU HD11 1242 8.194 5.796 1.685 1.3890 0.3469 -0.9017 85LEU HD12 1243 8.188 5.812 1.504 -0.1958 1.4275 0.9736 85LEU HD13 1244 8.245 5.658 1.586 -0.6439 -0.6820 0.5560 85LEU CD2 1245 7.930 5.782 1.657 -0.3853 0.0124 -0.2063 85LEU HD21 1246 7.912 5.866 1.587 3.0415 2.7127 1.8121 85LEU HD22 1247 7.968 5.826 1.752 -1.6117 -1.4369 1.0276 85LEU HD23 1248 7.841 5.717 1.673 -1.9256 1.8283 -0.9919 85LEU C 1249 7.767 5.513 1.354 -0.5351 0.6306 0.1788 85LEU O 1250 7.793 5.433 1.264 -0.3266 0.1868 -1.0681 86LYS N 1251 7.661 5.592 1.335 0.4312 0.3319 -0.0194 86LYS HN 1252 7.634 5.646 1.415 -2.8935 -0.0458 -0.7496 86LYS CA 1253 7.574 5.592 1.214 -0.1298 0.5201 0.0679 86LYS HA 1254 7.625 5.558 1.125 -1.3069 -0.7917 -0.1524 86LYS CB 1255 7.445 5.503 1.240 0.0243 0.0692 -0.1256 86LYS HB1 1256 7.476 5.406 1.283 1.6793 0.0805 -1.2162 86LYS HB2 1257 7.394 5.479 1.144 -0.0488 0.5859 -0.2183 86LYS CG 1258 7.347 5.565 1.333 0.7251 0.7332 0.3051 86LYS HG1 1259 7.282 5.641 1.285 -0.2463 -0.7619 -0.8265 86LYS HG2 1260 7.399 5.612 1.419 3.7269 0.4151 -1.2066 86LYS CD 1261 7.252 5.453 1.394 -0.3133 0.0403 -0.1587 86LYS HD1 1262 7.198 5.500 1.479 1.7895 -0.7383 1.6819 86LYS HD2 1263 7.306 5.374 1.450 0.6687 0.2193 -0.8201 86LYS CE 1264 7.158 5.381 1.297 -0.5098 1.0831 0.7325 86LYS HE1 1265 7.115 5.293 1.352 -0.1935 1.2413 1.2399 86LYS HE2 1266 7.221 5.346 1.213 0.5760 -1.6735 2.5430 86LYS NZ 1267 7.046 5.460 1.256 0.1843 -0.3756 0.3589 86LYS HZ1 1268 6.992 5.508 1.331 0.6036 1.3527 -0.3815 86LYS HZ2 1269 6.973 5.407 1.204 -0.0078 2.5319 -2.7133 86LYS HZ3 1270 7.071 5.530 1.183 -2.0894 -1.1529 -1.2992 86LYS C 1271 7.535 5.730 1.187 -0.7760 0.4328 -0.1704 86LYS O 1272 7.550 5.814 1.273 -0.1544 0.1329 0.2792 87PRO N 1273 7.493 5.767 1.058 -0.3323 0.0628 -0.7126 87PRO CD 1274 7.480 5.674 0.948 0.1105 -0.1933 -0.4132 87PRO HD1 1275 7.383 5.623 0.968 1.3343 -1.8936 1.5043 87PRO HD2 1276 7.562 5.599 0.941 -0.2573 -0.6978 0.5528 87PRO CA 1277 7.465 5.912 1.023 -0.4279 -0.2085 0.2489 87PRO HA 1278 7.566 5.952 1.021 1.0244 -3.5907 -0.7898 87PRO CB 1279 7.399 5.900 0.884 0.6476 1.3475 -1.0228 87PRO HB1 1280 7.407 6.000 0.836 1.2695 0.8237 -2.0752 87PRO HB2 1281 7.293 5.872 0.899 0.9579 0.9213 0.5188 87PRO CG 1282 7.468 5.771 0.827 -0.3925 -0.1060 -0.4117 87PRO HG1 1283 7.416 5.729 0.738 -1.2695 -1.9785 0.9327 87PRO HG2 1284 7.577 5.788 0.813 -0.1612 -0.1320 1.1564 87PRO C 1285 7.381 5.976 1.124 0.3759 -0.6221 -1.1164 87PRO O 1286 7.395 6.094 1.153 0.0226 -0.5524 -0.8038 88GLU N 1287 7.281 5.902 1.191 0.6330 -0.1129 0.2055 88GLU HN 1288 7.264 5.806 1.169 0.4952 0.1331 -0.8048 88GLU CA 1289 7.195 5.956 1.299 0.0860 0.6946 0.2826 88GLU HA 1290 7.139 6.041 1.266 -1.8525 -0.6860 -0.1523 88GLU CB 1291 7.087 5.851 1.333 -0.4150 0.1975 0.4238 88GLU HB1 1292 7.039 5.877 1.430 2.7510 -0.7324 2.3984 88GLU HB2 1293 7.124 5.751 1.364 -5.0829 -1.5543 1.1254 88GLU CG 1294 6.980 5.830 1.226 -0.2326 -0.1374 0.2387 88GLU HG1 1295 6.932 5.929 1.206 -1.3062 0.1949 3.7539 88GLU HG2 1296 6.897 5.776 1.277 0.9925 -1.2230 1.1470 88GLU CD 1297 7.028 5.768 1.096 -0.0579 -0.7194 -0.1448 88GLU OE1 1298 6.997 5.824 0.988 0.0629 0.0474 -0.3654 88GLU OE2 1299 7.106 5.675 1.110 0.1434 0.2081 0.5424 88GLU C 1300 7.265 5.995 1.429 -0.8926 0.0748 -0.1532 88GLU O 1301 7.208 6.066 1.512 0.2226 -0.6765 -0.5915 89ASP N 1302 7.391 5.970 1.441 -0.6644 0.1410 -0.3263 89ASP HN 1303 7.440 5.910 1.378 1.0346 2.6621 -1.5967 89ASP CA 1304 7.472 6.023 1.551 0.1347 0.0915 0.4005 89ASP HA 1305 7.408 6.046 1.635 -1.5167 -1.2554 -0.4092 89ASP CB 1306 7.575 5.910 1.583 0.4801 0.0478 0.8512 89ASP HB1 1307 7.653 5.942 1.655 1.3685 -0.9085 0.3414 89ASP HB2 1308 7.621 5.889 1.484 2.8119 -1.8117 2.2166 89ASP CG 1309 7.503 5.781 1.631 -0.3387 0.8046 1.2211 89ASP OD1 1310 7.412 5.783 1.720 -0.0984 0.1254 -0.3854 89ASP OD2 1311 7.555 5.676 1.598 0.1573 0.3684 -0.6574 89ASP C 1312 7.549 6.154 1.522 -0.2813 -0.0270 -0.1463 89ASP O 1313 7.608 6.216 1.614 0.7170 -0.2645 0.1813 90THR N 1314 7.541 6.210 1.400 -0.1898 -0.4560 -0.0127 90THR HN 1315 7.487 6.167 1.327 1.2775 -0.2827 -1.2638 90THR CA 1316 7.595 6.344 1.365 -0.1968 -0.4563 0.0859 90THR HA 1317 7.702 6.339 1.382 0.0731 -1.4590 -1.6625 90THR CB 1318 7.561 6.370 1.218 -0.3233 0.0341 0.4635 90THR HB 1319 7.462 6.326 1.192 1.2841 -2.5505 -1.8068 90THR OG1 1320 7.658 6.317 1.131 -0.2668 -0.2683 0.4567 90THR HG1 1321 7.637 6.356 1.045 1.0371 4.1669 1.8345 90THR CG2 1322 7.570 6.517 1.176 -1.0226 -0.8563 -0.5419 90THR HG21 1323 7.477 6.572 1.202 1.9143 2.8657 3.4424 90THR HG22 1324 7.578 6.535 1.067 -1.2432 -2.1256 -0.7832 90THR HG23 1325 7.655 6.568 1.226 0.5958 -2.7485 -1.1871 90THR C 1326 7.537 6.451 1.449 0.1086 -0.5656 0.2461 90THR O 1327 7.424 6.488 1.435 0.1854 -0.0071 -0.4318 91ALA N 1328 7.620 6.510 1.536 -0.4409 -0.0961 -0.4678 91ALA HN 1329 7.718 6.490 1.540 -0.5825 -0.5281 2.1311 91ALA CA 1330 7.562 6.605 1.626 -0.1026 -0.7077 0.0137 91ALA HA 1331 7.494 6.668 1.570 -0.4344 -1.0938 -0.0263 91ALA CB 1332 7.485 6.518 1.738 0.5219 0.1968 -0.0207 91ALA HB1 1333 7.453 6.585 1.821 -0.3277 -0.2900 0.0528 91ALA HB2 1334 7.556 6.439 1.771 1.0441 1.6347 2.5612 91ALA HB3 1335 7.401 6.465 1.689 1.8311 -1.7885 -0.2538 91ALA C 1336 7.667 6.698 1.699 0.5891 0.2770 -0.0951 91ALA O 1337 7.787 6.682 1.682 0.3106 0.9198 -0.3803 92MET N 1338 7.616 6.787 1.784 -0.4479 0.4927 0.1049 92MET HN 1339 7.518 6.791 1.805 -1.0823 -0.8344 -2.2431 92MET CA 1340 7.702 6.872 1.865 -0.5549 -0.4503 0.0882 92MET HA 1341 7.800 6.869 1.819 0.0129 -0.8423 1.2878 92MET CB 1342 7.649 7.018 1.867 0.1155 -0.1201 -0.2181 92MET HB1 1343 7.705 7.078 1.942 -1.1066 -0.0663 0.6827 92MET HB2 1344 7.542 7.029 1.895 0.7368 -1.6589 3.2043 92MET CG 1345 7.678 7.078 1.730 0.0457 -0.0842 0.6374 92MET HG1 1346 7.619 7.172 1.722 -0.6254 -0.4863 0.7832 92MET HG2 1347 7.632 7.019 1.648 -0.5164 2.4282 -0.9742 92MET SD 1348 7.839 7.142 1.693 0.1355 0.0454 -0.0701 92MET CE 1349 7.871 7.279 1.810 0.0854 -1.0503 0.0233 92MET HE1 1350 7.852 7.386 1.786 -2.6381 -1.3395 0.5432 92MET HE2 1351 7.982 7.281 1.822 0.5575 1.5464 -3.2709 92MET HE3 1352 7.831 7.256 1.911 -1.1414 1.4169 0.1760 92MET C 1353 7.709 6.803 2.000 -0.4235 -0.1396 -0.4015 92MET O 1354 7.614 6.785 2.080 -0.3258 -0.0601 0.1500 93TYR N 1355 7.842 6.770 2.050 0.3626 0.3551 -0.2991 93TYR HN 1356 7.924 6.789 1.996 0.2226 0.7687 -0.3750 93TYR CA 1357 7.867 6.705 2.181 0.0624 -0.0894 0.5976 93TYR HA 1358 7.771 6.684 2.225 -0.6238 0.3479 -0.6224 93TYR CB 1359 7.933 6.566 2.164 -0.2743 -0.1770 -0.0550 93TYR HB1 1360 7.952 6.527 2.266 -1.8795 -0.3277 0.2027 93TYR HB2 1361 8.036 6.585 2.126 0.9099 -2.2587 1.8450 93TYR CG 1362 7.849 6.461 2.088 0.1392 0.4207 -0.6637 93TYR CD1 1363 7.843 6.459 1.948 0.4661 0.0936 0.2183 93TYR HD1 1364 7.900 6.532 1.894 -2.3085 3.2260 1.2003 93TYR CE1 1365 7.786 6.349 1.878 0.1884 -0.0785 -0.8328 93TYR HE1 1366 7.784 6.353 1.770 -5.0398 -0.1244 -0.9989 93TYR CZ 1367 7.707 6.260 1.954 0.0398 0.1194 0.1194 93TYR OH 1368 7.634 6.164 1.875 -0.4647 -0.0925 -0.0497 93TYR HH 1369 7.629 6.209 1.790 -0.0915 2.9542 1.4168 93TYR CD2 1370 7.776 6.366 2.157 0.6106 -1.1135 -0.8073 93TYR HD2 1371 7.782 6.377 2.264 0.0854 -1.6776 -0.7162 93TYR CE2 1372 7.701 6.264 2.093 -0.3718 0.1196 0.6811 93TYR HE2 1373 7.635 6.198 2.148 0.4941 -0.4128 1.1081 93TYR C 1374 7.941 6.802 2.277 -0.0327 0.1426 -0.1460 93TYR O 1375 8.053 6.843 2.248 -0.3926 0.5377 0.8159 94TYR N 1376 7.879 6.828 2.398 0.2075 -0.2943 -0.4173 94TYR HN 1377 7.793 6.788 2.426 -0.3620 -0.3128 -2.0658 94TYR CA 1378 7.937 6.918 2.497 -0.3496 0.8846 -0.4527 94TYR HA 1379 8.021 6.965 2.449 -0.8172 -0.1359 -2.4063 94TYR CB 1380 7.842 7.023 2.555 0.2316 0.0685 -0.3165 94TYR HB1 1381 7.899 7.081 2.631 0.5916 -0.5936 -0.0792 94TYR HB2 1382 7.756 6.980 2.611 0.3074 -0.0309 -0.2784 94TYR CG 1383 7.787 7.102 2.442 0.2543 0.1662 0.5604 94TYR CD1 1384 7.679 7.065 2.365 -0.0054 0.6572 -0.2399 94TYR HD1 1385 7.632 6.974 2.402 -0.7059 1.3332 0.5879 94TYR CE1 1386 7.624 7.137 2.259 0.1346 0.4501 0.0616 94TYR HE1 1387 7.537 7.108 2.202 0.4760 -1.8527 0.5835 94TYR CZ 1388 7.689 7.250 2.228 0.2364 0.2418 -0.1503 94TYR OH 1389 7.641 7.335 2.124 0.5090 0.3520 0.3847 94TYR HH 1390 7.702 7.408 2.112 0.4609 0.1200 -1.4954 94TYR CD2 1391 7.848 7.221 2.402 0.2994 -0.1401 0.7748 94TYR HD2 1392 7.937 7.253 2.454 1.0928 -1.9326 0.6159 94TYR CE2 1393 7.807 7.295 2.294 0.0025 -0.1350 -0.5128 94TYR HE2 1394 7.866 7.375 2.253 -1.4877 0.6807 -1.1669 94TYR C 1395 7.977 6.827 2.610 -0.8256 0.5477 -0.5316 94TYR O 1396 7.911 6.731 2.650 -0.1566 0.0971 -0.3659 95CYS N 1397 8.092 6.857 2.672 -0.0812 0.2866 0.2344 95CYS HN 1398 8.156 6.926 2.640 -2.0049 2.1845 0.2722 95CYS CA 1399 8.122 6.794 2.802 -0.3861 0.7184 -0.1174 95CYS HA 1400 8.091 6.691 2.813 1.1568 0.3002 0.6506 95CYS CB 1401 8.278 6.795 2.834 -0.2656 0.0033 0.2482 95CYS HB1 1402 8.310 6.901 2.846 -3.0838 1.2293 -1.9164 95CYS HB2 1403 8.330 6.769 2.739 -1.3846 0.0289 -0.3915 95CYS SG 1404 8.332 6.693 2.973 -0.0841 -0.5400 0.3610 95CYS C 1405 8.069 6.879 2.909 -0.0409 0.0141 -0.2735 95CYS O 1406 8.045 6.991 2.881 -0.0102 -0.1251 0.9281 96ALA N 1407 8.033 6.812 3.025 -0.3800 -0.7735 -0.5580 96ALA HN 1408 8.024 6.714 3.036 0.7211 -0.7670 0.6471 96ALA CA 1409 7.971 6.884 3.136 0.6624 0.1624 0.4852 96ALA HA 1410 7.987 6.990 3.122 -0.5627 0.2840 -0.1588 96ALA CB 1411 7.818 6.869 3.130 -0.1139 -0.0588 0.4527 96ALA HB1 1412 7.795 6.760 3.127 0.0405 -0.1607 1.9116 96ALA HB2 1413 7.778 6.913 3.037 -1.1383 1.1774 1.4357 96ALA HB3 1414 7.768 6.930 3.208 0.0498 1.8854 -0.9197 96ALA C 1415 8.019 6.823 3.269 0.8355 0.2064 0.0733 96ALA O 1416 8.072 6.711 3.274 -0.7906 0.2800 -0.7487 97ALA N 1417 7.982 6.882 3.384 -0.0929 -0.5510 0.7613 97ALA HN 1418 7.934 6.970 3.385 1.9206 0.6968 -1.4797 97ALA CA 1419 8.001 6.834 3.513 0.1147 -0.7234 0.2605 97ALA HA 1420 7.955 6.736 3.509 -1.7779 0.1539 -1.0814 97ALA CB 1421 8.139 6.837 3.567 0.3253 0.3253 0.1199 97ALA HB1 1422 8.136 6.802 3.672 -1.3107 -1.2609 -0.3843 97ALA HB2 1423 8.180 6.939 3.553 0.6613 -0.0881 -2.6941 97ALA HB3 1424 8.200 6.766 3.506 1.1642 0.5274 0.7142 97ALA C 1425 7.904 6.894 3.616 0.7770 -0.0965 -0.2609 97ALA O 1426 7.858 7.006 3.602 0.2595 0.1050 0.2123 98VAL N 1427 7.857 6.820 3.721 -0.4391 -0.0024 0.5242 98VAL HN 1428 7.886 6.725 3.730 1.6327 0.6291 1.0726 98VAL CA 1429 7.759 6.872 3.817 0.1612 -0.2136 -0.5897 98VAL HA 1430 7.763 6.980 3.816 0.6947 -0.2159 0.2691 98VAL CB 1431 7.623 6.824 3.781 0.3271 -0.3932 -0.0718 98VAL HB 1432 7.552 6.868 3.854 -1.7699 -0.6568 -1.8630 98VAL CG1 1433 7.573 6.881 3.650 0.1416 -0.1365 0.4706 98VAL HG11 1434 7.622 6.978 3.628 0.3749 -0.9414 -3.1911 98VAL HG12 1435 7.462 6.892 3.651 0.3585 2.9446 -0.2306 98VAL HG13 1436 7.615 6.824 3.565 0.4305 -0.4192 0.8007 98VAL CG2 1437 7.600 6.672 3.791 0.0428 0.2255 -0.2613 98VAL HG21 1438 7.673 6.618 3.727 1.4082 0.2648 1.1911 98VAL HG22 1439 7.498 6.646 3.757 0.7679 -0.8297 -1.7158 98VAL HG23 1440 7.618 6.633 3.894 0.1548 -0.1226 -0.4102 98VAL C 1441 7.800 6.836 3.962 0.5508 0.6048 -0.7137 98VAL O 1442 7.871 6.730 3.979 0.1182 -0.8307 -0.1818 99PRO N 1443 7.762 6.904 4.073 -0.4702 0.7737 0.3366 99PRO CD 1444 7.675 7.027 4.070 -0.0943 0.0444 0.2066 99PRO HD1 1445 7.587 7.008 4.005 -0.9310 1.8068 0.7700 99PRO HD2 1446 7.725 7.116 4.028 -1.0630 -0.0398 -1.1817 99PRO CA 1447 7.807 6.871 4.210 0.1447 -0.1182 -0.3656 99PRO HA 1448 7.914 6.873 4.202 0.1068 -0.5581 -1.0491 99PRO CB 1449 7.745 6.980 4.298 -0.5366 -0.1681 0.1183 99PRO HB1 1450 7.821 7.061 4.312 0.4999 -1.1137 0.1044 99PRO HB2 1451 7.710 6.941 4.395 1.9708 -0.3657 1.0216 99PRO CG 1452 7.628 7.038 4.215 0.1516 -0.6630 -0.5022 99PRO HG1 1453 7.541 6.971 4.230 -0.6778 1.1012 4.2770 99PRO HG2 1454 7.597 7.139 4.250 -1.0801 -0.9499 -0.7224 99PRO C 1455 7.751 6.739 4.255 -0.7329 0.2098 -0.9439 99PRO O 1456 7.629 6.720 4.226 -0.6741 -0.1052 0.3348 100ARG N 1457 7.828 6.654 4.314 -0.5650 -0.2156 -0.5761 100ARG HN 1458 7.925 6.676 4.324 -0.9668 0.9952 1.2044 100ARG CA 1459 7.779 6.549 4.408 0.8752 0.1281 0.3653 100ARG HA 1460 7.692 6.504 4.363 -0.8459 2.8755 0.7340 100ARG CB 1461 7.892 6.446 4.440 -0.6044 0.1659 -0.4023 100ARG HB1 1462 7.950 6.496 4.520 -1.7005 -0.1969 0.6532 100ARG HB2 1463 7.965 6.415 4.362 -0.7158 -0.5081 -0.2473 100ARG CG 1464 7.840 6.307 4.490 -0.3262 -0.7904 0.0504 100ARG HG1 1465 7.775 6.257 4.415 -1.1663 0.7143 -0.2622 100ARG HG2 1466 7.783 6.329 4.582 -2.2853 1.8522 -1.6591 100ARG CD 1467 7.954 6.208 4.534 0.1174 -0.8212 -0.1896 100ARG HD1 1468 7.910 6.129 4.598 0.3349 -0.0379 0.9493 100ARG HD2 1469 8.033 6.264 4.589 0.0190 0.5110 -1.3430 100ARG NE 1470 8.026 6.150 4.419 -0.2608 -0.3722 0.2504 100ARG HE 1471 8.120 6.181 4.405 -0.3870 0.9421 2.0308 100ARG CZ 1472 7.976 6.067 4.334 0.2853 0.5842 0.4100 100ARG NH1 1473 7.857 6.011 4.343 -0.2259 -0.4181 0.0780 100ARG HH11 1474 7.803 6.047 4.419 -1.2742 -0.9049 -0.4246 100ARG HH12 1475 7.817 5.954 4.272 3.4346 0.3289 -2.8836 100ARG NH2 1476 8.054 6.037 4.231 0.1829 -0.5989 -0.5116 100ARG HH21 1477 8.143 6.083 4.229 -0.1422 0.2411 1.5473 100ARG HH22 1478 8.010 5.998 4.150 2.0258 1.9516 -2.9521 100ARG C 1479 7.719 6.616 4.534 -0.2726 0.6361 -0.0900 100ARG O 1480 7.776 6.714 4.586 -0.4589 -0.1584 -0.5748 101ALA N 1481 7.606 6.564 4.587 0.1723 -1.0619 0.2049 101ALA HN 1482 7.558 6.491 4.538 -0.7230 -0.1388 -0.3426 101ALA CA 1483 7.546 6.591 4.716 0.2126 0.3550 0.6737 101ALA HA 1484 7.527 6.697 4.720 -1.1626 0.2957 -1.7361 101ALA CB 1485 7.411 6.524 4.720 0.0600 0.4190 -0.1189 101ALA HB1 1486 7.341 6.562 4.643 0.5222 0.5105 -0.4982 101ALA HB2 1487 7.363 6.562 4.813 1.5991 0.1507 0.8372 101ALA HB3 1488 7.407 6.413 4.726 0.4079 0.4265 0.3428 101ALA C 1489 7.631 6.548 4.828 1.0396 0.3017 0.1125 101ALA O 1490 7.707 6.455 4.808 -0.5867 -0.1566 0.0622 102GLY N 1491 7.626 6.613 4.947 0.7530 0.4782 -0.4440 102GLY HN 1492 7.567 6.693 4.959 -1.3194 -0.6244 -2.4817 102GLY CA 1493 7.681 6.548 5.070 -0.5870 -0.3451 0.2321 102GLY HA1 1494 7.630 6.598 5.151 -0.3614 -0.4060 0.4110 102GLY HA2 1495 7.787 6.563 5.072 -0.4505 -1.1818 -0.2612 102GLY C 1496 7.657 6.403 5.099 0.3862 0.2958 -0.2928 102GLY O 1497 7.575 6.334 5.038 -0.4331 0.0209 -0.5734 103ILE N 1498 7.747 6.342 5.182 -0.2925 -1.0487 0.0457 103ILE HN 1499 7.824 6.392 5.221 0.4700 -3.4185 1.7810 103ILE CA 1500 7.754 6.195 5.222 0.2362 -0.0605 0.6467 103ILE HA 1501 7.765 6.136 5.132 0.3695 0.7559 0.1127 103ILE CB 1502 7.894 6.164 5.280 0.2960 0.4810 0.0730 103ILE HB 1503 7.972 6.226 5.231 0.3915 1.8631 1.8909 103ILE CG2 1504 7.903 6.220 5.428 -0.3559 0.4941 -0.3689 103ILE HG21 1505 7.832 6.162 5.491 -0.1283 0.8996 0.2590 103ILE HG22 1506 7.874 6.326 5.412 1.6770 1.3352 1.0299 103ILE HG23 1507 8.010 6.218 5.460 -0.2905 0.9199 -0.5515 103ILE CG1 1508 7.914 6.011 5.276 0.5250 0.7021 0.0434 103ILE HG11 1509 7.889 5.981 5.172 -5.2590 -1.5118 1.6770 103ILE HG12 1510 7.833 5.970 5.341 1.3421 -0.7333 0.2009 103ILE CD 1511 8.056 5.964 5.312 0.3138 0.7072 1.1674 103ILE HD1 1512 8.071 5.974 5.422 2.1758 0.5532 0.9463 103ILE HD2 1513 8.132 6.025 5.260 -0.0857 1.0203 0.9499 103ILE HD3 1514 8.058 5.859 5.276 4.7368 0.8595 0.4900 103ILE C 1515 7.629 6.144 5.290 0.2524 0.5807 0.6652 103ILE O 1516 7.576 6.036 5.265 -0.4992 -0.0187 0.4428 104GLU N 1517 7.576 6.229 5.377 0.1307 0.4086 -0.4217 104GLU HN 1518 7.617 6.317 5.401 -0.4613 0.2127 1.4215 104GLU CA 1519 7.448 6.208 5.452 0.1880 0.5689 0.2368 104GLU HA 1520 7.442 6.103 5.477 1.6662 -0.7312 -3.9202 104GLU CB 1521 7.446 6.290 5.581 0.1078 0.0838 0.0169 104GLU HB1 1522 7.345 6.304 5.625 0.2963 0.2549 0.3993 104GLU HB2 1523 7.470 6.393 5.546 -1.5591 -0.0959 -1.8578 104GLU CG 1524 7.559 6.255 5.687 -0.0866 0.0677 0.8094 104GLU HG1 1525 7.656 6.223 5.645 0.3468 0.1805 1.7073 104GLU HG2 1526 7.506 6.184 5.754 -1.1605 -0.1492 -0.2415 104GLU CD 1527 7.603 6.368 5.778 0.3914 -0.1814 0.5933 104GLU OE1 1528 7.606 6.350 5.905 0.3223 -0.1642 0.1820 104GLU OE2 1529 7.642 6.482 5.731 -0.0547 0.4385 -0.0084 104GLU C 1530 7.321 6.247 5.378 -0.6678 0.0720 -0.4475 104GLU O 1531 7.210 6.207 5.409 -0.1032 -0.2526 0.1187 105SER N 1532 7.345 6.310 5.263 0.5371 -0.2678 0.1357 105SER HN 1533 7.439 6.333 5.238 0.9867 -2.8014 -0.8266 105SER CA 1534 7.247 6.324 5.157 -0.4862 0.1111 -1.2120 105SER HA 1535 7.151 6.314 5.205 -0.0354 1.6569 0.1504 105SER CB 1536 7.264 6.463 5.088 -0.1239 0.1907 0.2513 105SER HB1 1537 7.201 6.467 4.997 -1.6071 -1.5583 1.1290 105SER HB2 1538 7.370 6.492 5.072 -0.8289 2.0712 -1.4285 105SER OG 1539 7.223 6.564 5.178 0.0760 0.2092 -0.0970 105SER HG1 1540 7.301 6.579 5.232 1.6211 0.2360 -2.2268 105SER C 1541 7.254 6.219 5.057 -0.3030 0.1298 0.4156 105SER O 1542 7.184 6.226 4.960 -0.4160 -0.2308 -0.1047 106GLY N 1543 7.338 6.113 5.073 -0.0403 0.5470 -0.1698 106GLY HN 1544 7.384 6.103 5.161 1.5798 0.3569 -1.0184 106GLY CA 1545 7.343 5.992 4.987 -0.0740 0.7210 0.1247 106GLY HA1 1546 7.247 5.961 4.948 -0.7311 1.6391 0.9667 106GLY HA2 1547 7.379 5.917 5.055 -1.2977 1.3681 1.5353 106GLY C 1548 7.438 5.994 4.871 -0.2882 0.3752 0.5266 106GLY O 1549 7.421 5.909 4.781 -0.3070 0.0220 0.1254 107ALA N 1550 7.533 6.091 4.867 -0.5652 0.9413 0.1891 107ALA HN 1551 7.527 6.155 4.943 -1.0055 -0.2863 1.2170 107ALA CA 1552 7.634 6.099 4.762 0.1581 0.0124 0.2281 107ALA HA 1553 7.687 6.190 4.782 1.4564 -0.6530 -0.0699 107ALA CB 1554 7.739 5.978 4.777 0.6252 -0.2142 0.2300 107ALA HB1 1555 7.689 5.881 4.757 -2.4751 1.7749 -2.8011 107ALA HB2 1556 7.782 5.981 4.879 -0.1611 -0.9019 0.5893 107ALA HB3 1557 7.820 5.994 4.703 1.2731 0.0870 0.9948 107ALA C 1558 7.586 6.110 4.619 -0.1410 0.0218 -0.5476 107ALA O 1559 7.660 6.084 4.529 0.1746 0.0557 0.4509 108TYR N 1560 7.457 6.140 4.603 -0.2469 0.2697 -0.3117 108TYR HN 1561 7.407 6.151 4.688 1.5066 -0.1742 0.8343 108TYR CA 1562 7.382 6.158 4.474 -0.0907 1.1960 0.1510 108TYR HA 1563 7.399 6.069 4.415 -1.2800 1.6185 -0.8613 108TYR CB 1564 7.224 6.168 4.495 -0.8360 0.0461 0.7266 108TYR HB1 1565 7.178 6.190 4.397 -0.0849 -0.1462 0.3278 108TYR HB2 1566 7.209 6.255 4.564 0.4392 0.9743 -0.1185 108TYR CG 1567 7.164 6.044 4.550 -0.7535 -0.2291 0.5114 108TYR CD1 1568 7.188 5.919 4.484 0.2047 -0.4185 0.7666 108TYR HD1 1569 7.237 5.923 4.388 0.3586 0.5146 0.8749 108TYR CE1 1570 7.142 5.798 4.541 0.4600 0.6650 0.3296 108TYR HE1 1571 7.168 5.704 4.496 2.4737 0.5437 1.6132 108TYR CZ 1572 7.070 5.801 4.654 0.1683 0.1206 0.0780 108TYR OH 1573 7.036 5.678 4.715 0.6742 -0.0695 0.3499 108TYR HH 1574 7.082 5.605 4.673 -1.2471 -1.9877 1.3661 108TYR CD2 1575 7.103 6.045 4.675 -0.7585 0.0074 -0.0071 108TYR HD2 1576 7.090 6.133 4.737 -1.2467 -0.1554 0.1233 108TYR CE2 1577 7.054 5.924 4.724 -0.1155 0.6646 -0.8946 108TYR HE2 1578 7.018 5.912 4.826 2.5224 -4.2417 -0.2194 108TYR C 1579 7.434 6.272 4.386 -0.1723 -0.1319 -0.0252 108TYR O 1580 7.482 6.374 4.439 0.0100 -0.6339 -0.1836 109CYS N 1581 7.421 6.259 4.250 0.2537 -0.6755 0.3504 109CYS HN 1582 7.380 6.179 4.206 1.2368 -0.6713 -0.6166 109CYS CA 1583 7.471 6.356 4.159 0.1927 -0.5811 -0.5790 109CYS HA 1584 7.537 6.430 4.203 0.1046 0.8036 -2.6219 109CYS CB 1585 7.530 6.290 4.032 0.5840 0.0673 0.0501 109CYS HB1 1586 7.572 6.371 3.969 0.2670 -0.5626 -0.9993 109CYS HB2 1587 7.448 6.244 3.972 0.7802 -1.6836 1.0660 109CYS SG 1588 7.657 6.166 4.060 -0.0794 0.0653 0.1123 109CYS C 1589 7.354 6.444 4.118 -0.7261 0.0862 0.3293 109CYS O 1590 7.251 6.385 4.085 0.8381 -0.1043 -0.4851 110LYS N 1591 7.372 6.574 4.127 -0.0421 -0.6887 0.5050 110LYS HN 1592 7.463 6.609 4.146 1.2977 -3.2327 -0.7013 110LYS CA 1593 7.265 6.673 4.107 -0.0384 0.1876 -0.1531 110LYS HA 1594 7.169 6.627 4.126 0.5199 -0.1055 2.1828 110LYS CB 1595 7.276 6.776 4.223 0.7932 0.3458 -0.4937 110LYS HB1 1596 7.179 6.830 4.228 0.1116 -0.6321 -2.2839 110LYS HB2 1597 7.352 6.853 4.197 -1.6150 2.9269 -0.4255 110LYS CG 1598 7.302 6.720 4.366 0.4883 0.2428 0.1421 110LYS HG1 1599 7.408 6.690 4.370 -0.1604 -2.2971 -0.0695 110LYS HG2 1600 7.259 6.618 4.382 3.4503 -1.9603 -4.0307 110LYS CD 1601 7.273 6.811 4.486 -0.1491 -0.1359 0.5014 110LYS HD1 1602 7.320 6.760 4.573 0.2268 -0.6339 0.0090 110LYS HD2 1603 7.166 6.840 4.498 -0.2092 0.6619 -1.5902 110LYS CE 1604 7.352 6.943 4.493 0.0431 0.0488 -0.1194 110LYS HE1 1605 7.367 6.977 4.389 -0.2166 1.5514 0.3103 110LYS HE2 1606 7.455 6.928 4.533 1.4153 0.8363 -3.0944 110LYS NZ 1607 7.286 7.046 4.574 0.1215 0.4257 0.7098 110LYS HZ1 1608 7.339 7.136 4.569 -0.8012 0.9113 -1.2532 110LYS HZ2 1609 7.299 6.998 4.666 -1.7341 -1.7829 -0.0989 110LYS HZ3 1610 7.185 7.059 4.554 -0.0905 -2.1760 -0.2833 110LYS C 1611 7.264 6.728 3.964 -0.0201 0.2637 0.8382 110LYS O 1612 7.289 6.844 3.942 -0.3928 -0.3389 0.0543 111TRP N 1613 7.239 6.633 3.868 0.3259 -0.5177 0.1466 111TRP HN 1614 7.213 6.548 3.912 1.0854 0.7392 3.2664 111TRP CA 1615 7.227 6.656 3.730 -0.3028 -0.2748 0.2090 111TRP HA 1616 7.310 6.715 3.696 0.1443 -1.8274 -1.5441 111TRP CB 1617 7.210 6.521 3.648 0.2088 0.5000 -0.5858 111TRP HB1 1618 7.165 6.543 3.548 0.7601 -0.1641 -0.9885 111TRP HB2 1619 7.140 6.453 3.701 -0.1651 -0.1015 -1.8038 111TRP CG 1620 7.334 6.445 3.638 0.0736 -0.0255 -0.9226 111TRP CD1 1621 7.362 6.333 3.716 -0.6763 0.2512 -0.6372 111TRP HD1 1622 7.287 6.283 3.776 0.8025 -0.4430 0.7083 111TRP NE1 1623 7.494 6.295 3.690 0.4502 0.1465 -0.0989 111TRP HE1 1624 7.535 6.214 3.725 0.7650 1.5326 3.0531 111TRP CE2 1625 7.549 6.382 3.592 0.4389 0.0824 0.0028 111TRP CD2 1626 7.450 6.478 3.563 0.3015 -0.5907 0.6510 111TRP CE3 1627 7.475 6.588 3.481 -0.7647 -0.6227 -0.6594 111TRP HE3 1628 7.402 6.665 3.463 0.8110 1.0929 0.0005 111TRP CZ3 1629 7.604 6.594 3.421 0.4210 -0.6115 -0.3501 111TRP HZ3 1630 7.617 6.673 3.348 1.7501 -0.2150 0.2837 111TRP CZ2 1631 7.671 6.390 3.523 -0.9498 -0.0491 -0.3468 111TRP HZ2 1632 7.749 6.317 3.543 0.3861 1.3380 -0.3066 111TRP CH2 1633 7.706 6.504 3.449 0.0395 0.3148 -0.0374 111TRP HH2 1634 7.804 6.516 3.404 0.2126 -0.1774 0.2003 111TRP C 1635 7.102 6.741 3.701 0.9499 0.2001 -0.2282 111TRP O 1636 6.990 6.714 3.741 -0.3699 0.5148 0.1854 112ASN N 1637 7.121 6.855 3.642 -0.3379 0.2634 0.3308 112ASN HN 1638 7.212 6.883 3.612 0.8246 -1.0556 2.4107 112ASN CA 1639 7.021 6.940 3.590 0.6438 -0.1224 0.4244 112ASN HA 1640 7.079 7.002 3.524 0.9689 -0.8185 0.0494 112ASN CB 1641 6.918 6.866 3.496 0.1982 0.3473 -0.0963 112ASN HB1 1642 6.850 6.945 3.459 1.0784 0.9526 -0.4575 112ASN HB2 1643 6.863 6.786 3.550 -0.0050 0.7843 0.3472 112ASN CG 1644 6.997 6.811 3.375 -0.2797 -0.7313 0.0189 112ASN OD1 1645 7.118 6.834 3.350 0.3195 0.0478 0.2408 112ASN ND2 1646 6.931 6.730 3.291 -0.3807 0.1341 -0.2677 112ASN HD21 1647 6.976 6.705 3.205 -0.3107 -1.2988 0.1618 112ASN HD22 1648 6.832 6.715 3.295 -0.5317 -1.8020 -4.9031 112ASN C 1649 6.968 7.045 3.692 -0.8372 0.1304 -0.5492 112ASN O 1650 6.856 7.100 3.686 0.3263 0.6526 0.2900 113MET N 1651 7.051 7.089 3.789 -0.0737 0.0793 0.3995 113MET HN 1652 7.141 7.045 3.790 -0.0908 -0.0755 -1.4990 113MET CA 1653 7.025 7.199 3.869 -0.1144 -0.0795 -0.1820 113MET HA 1654 6.918 7.206 3.875 -0.0349 2.1957 -0.4432 113MET CB 1655 7.097 7.182 4.002 0.5136 0.0403 -0.3408 113MET HB1 1656 7.086 7.274 4.064 -0.9545 0.3756 -1.0360 113MET HB2 1657 7.205 7.165 3.982 0.5534 3.2766 -4.0138 113MET CG 1658 7.029 7.079 4.089 -0.1557 0.6283 0.4090 113MET HG1 1659 7.084 7.098 4.184 0.1981 0.0560 0.3247 113MET HG2 1660 7.045 6.976 4.051 0.9679 1.3784 -1.3215 113MET SD 1661 6.853 7.116 4.124 -0.0701 -0.2693 -0.0103 113MET CE 1662 6.868 6.988 4.252 -0.7581 0.1791 0.4196 113MET HE1 1663 6.936 6.994 4.340 2.0824 -1.2534 -1.5266 113MET HE2 1664 6.903 6.894 4.205 0.8453 -0.7343 3.1761 113MET HE3 1665 6.768 6.979 4.299 -2.7065 0.0048 -3.4322 113MET C 1666 7.068 7.331 3.807 0.2335 -0.2798 -0.3829 113MET O 1667 7.156 7.333 3.723 0.3891 0.2117 -0.4495 114LYS N 1668 7.012 7.445 3.848 0.3226 -0.7704 0.2517 114LYS HN 1669 6.961 7.455 3.933 0.6985 2.7945 0.2107 114LYS CA 1670 7.009 7.569 3.772 0.3465 -1.1534 -0.2707 114LYS HA 1671 6.965 7.555 3.674 -1.3913 1.4763 0.0338 114LYS CB 1672 6.905 7.674 3.831 0.2888 -0.5678 -0.0998 114LYS HB1 1673 6.880 7.758 3.761 0.4334 -0.4012 0.0484 114LYS HB2 1674 6.956 7.723 3.916 1.1645 1.2389 -1.5693 114LYS CG 1675 6.767 7.617 3.869 0.1586 0.0910 0.2355 114LYS HG1 1676 6.706 7.705 3.898 2.3855 1.9995 -0.5632 114LYS HG2 1677 6.769 7.546 3.954 2.2909 0.1908 0.3137 114LYS CD 1678 6.696 7.540 3.758 -0.1960 0.4095 0.0366 114LYS HD1 1679 6.594 7.510 3.790 -0.2607 -1.0309 -1.3950 114LYS HD2 1680 6.750 7.443 3.757 1.6870 1.3977 1.0403 114LYS CE 1681 6.697 7.598 3.624 0.8069 0.2526 0.3798 114LYS HE1 1682 6.657 7.526 3.549 2.2135 1.6524 -1.8208 114LYS HE2 1683 6.800 7.617 3.586 0.1989 0.4595 -1.2428 114LYS NZ 1684 6.613 7.718 3.616 -0.2514 0.0585 -0.4782 114LYS HZ1 1685 6.520 7.696 3.657 -0.3811 0.6573 -0.4378 114LYS HZ2 1686 6.621 7.758 3.520 0.8569 1.8836 0.3297 114LYS HZ3 1687 6.655 7.796 3.670 0.8107 0.0443 -1.2491 114LYS C 1688 7.137 7.638 3.753 0.3046 -0.4602 -0.4057 114LYS O 1689 7.183 7.655 3.643 -0.2539 -0.2041 0.5893 115ASP N 1690 7.199 7.663 3.862 -0.5138 -0.6038 -0.4064 115ASP HN 1691 7.158 7.647 3.952 2.1778 0.0533 1.0316 115ASP CA 1692 7.320 7.738 3.872 -1.2060 0.0596 -0.0616 115ASP HA 1693 7.327 7.792 3.779 -2.1844 -2.7105 -1.8563 115ASP CB 1694 7.318 7.834 3.994 0.0999 -0.3087 0.3599 115ASP HB1 1695 7.401 7.907 3.996 0.4860 -0.7482 0.7224 115ASP HB2 1696 7.317 7.777 4.090 0.9261 -1.8573 -0.5232 115ASP CG 1697 7.188 7.913 3.989 -0.2507 0.6406 0.1273 115ASP OD1 1698 7.149 7.973 3.885 -0.2561 -0.2365 0.0443 115ASP OD2 1699 7.116 7.914 4.090 -0.1430 0.1199 -0.1780 115ASP C 1700 7.449 7.662 3.888 -0.2294 0.0006 0.7016 115ASP O 1701 7.556 7.716 3.861 -0.6586 0.2484 -0.9355 116SER N 1702 7.440 7.533 3.917 0.4411 -0.3197 0.1341 116SER HN 1703 7.351 7.492 3.931 -0.4395 1.0841 -1.0829 116SER CA 1704 7.564 7.471 3.959 -0.4712 -0.1427 0.2740 116SER HA 1705 7.637 7.544 3.991 -0.3710 -0.5509 0.9949 116SER CB 1706 7.538 7.381 4.075 -0.1096 0.2726 0.4170 116SER HB1 1707 7.510 7.444 4.162 -0.8246 0.2169 0.2365 116SER HB2 1708 7.631 7.331 4.109 -0.4650 0.8745 2.3797 116SER OG 1709 7.445 7.281 4.042 -0.0791 0.0760 0.8176 116SER HG1 1710 7.404 7.249 4.123 -0.8969 -2.0073 -0.3517 116SER C 1711 7.625 7.397 3.844 -0.4028 0.7246 0.7375 116SER O 1712 7.740 7.352 3.861 0.1102 0.5531 0.4920 117GLY N 1713 7.561 7.385 3.731 0.6036 -0.2659 0.2622 117GLY HN 1714 7.489 7.451 3.706 -0.8876 -0.7960 2.7932 117GLY CA 1715 7.591 7.297 3.627 -0.2708 -0.0283 -0.3721 117GLY HA1 1716 7.497 7.287 3.574 -1.2395 -0.1459 1.3217 117GLY HA2 1717 7.632 7.205 3.668 2.7094 2.8485 3.8954 117GLY C 1718 7.692 7.356 3.530 -0.1016 0.2072 0.0664 117GLY O 1719 7.670 7.459 3.468 0.1483 -0.1574 -0.0214 118SER N 1720 7.808 7.290 3.512 0.0611 -0.5722 0.3230 118SER HN 1721 7.833 7.207 3.561 -2.0058 -1.7450 -0.4755 118SER CA 1722 7.911 7.342 3.428 -0.0624 -0.1598 0.2350 118SER HA 1723 7.897 7.449 3.425 -1.7277 -0.3570 -2.1686 118SER CB 1724 8.053 7.303 3.479 -0.2282 0.1258 0.3217 118SER HB1 1725 8.126 7.341 3.405 -1.6484 3.9587 0.6600 118SER HB2 1726 8.061 7.194 3.499 -0.5598 0.3509 1.7910 118SER OG 1727 8.081 7.365 3.605 0.2618 0.3755 -0.2092 118SER HG1 1728 8.118 7.450 3.579 -0.8479 0.7261 -0.7141 118SER C 1729 7.898 7.292 3.290 0.4687 -0.1246 0.0664 118SER O 1730 7.839 7.186 3.269 -0.0705 0.2111 0.0010 119TRP N 1731 7.949 7.362 3.187 0.3486 0.3549 0.5041 119TRP HN 1732 8.007 7.443 3.197 2.2870 -0.9798 0.8008 119TRP CA 1733 7.920 7.324 3.052 -0.2488 -0.0019 0.1622 119TRP HA 1734 7.907 7.217 3.047 -0.8743 0.0253 1.0174 119TRP CB 1735 7.800 7.411 2.998 -0.6161 0.8765 -0.8641 119TRP HB1 1736 7.827 7.518 2.989 1.5945 0.2921 -1.8331 119TRP HB2 1737 7.719 7.402 3.073 -0.1086 0.0566 -0.3985 119TRP CG 1738 7.744 7.360 2.872 -0.2703 0.5024 0.5186 119TRP CD1 1739 7.753 7.436 2.755 -0.3623 -0.6721 0.6265 119TRP HD1 1740 7.804 7.531 2.754 -2.4008 0.5485 -2.6943 119TRP NE1 1741 7.671 7.383 2.657 -0.0083 0.6599 -0.2439 119TRP HE1 1742 7.645 7.424 2.572 2.5449 0.8240 -1.0349 119TRP CE2 1743 7.614 7.270 2.711 0.0340 -0.0628 -0.1221 119TRP CD2 1744 7.652 7.259 2.844 -0.2495 0.0921 -0.4916 119TRP CE3 1745 7.591 7.165 2.925 0.0546 0.3498 -0.2644 119TRP HE3 1746 7.607 7.172 3.032 1.1674 0.1660 -0.4076 119TRP CZ3 1747 7.491 7.085 2.873 -0.6084 -0.2566 0.1874 119TRP HZ3 1748 7.440 7.009 2.930 -1.3081 0.2209 0.2188 119TRP CZ2 1749 7.512 7.186 2.659 -0.0318 0.4995 0.4253 119TRP HZ2 1750 7.489 7.198 2.555 -0.4550 0.1789 0.4809 119TRP CH2 1751 7.452 7.090 2.739 1.2199 -0.0336 0.2397 119TRP HH2 1752 7.372 7.032 2.697 1.8864 0.1634 -1.3756 119TRP C 1753 8.045 7.357 2.980 -0.0867 0.9168 -0.1767 119TRP O 1754 8.125 7.445 3.022 0.0844 0.4103 -0.3374 120GLY N 1755 8.068 7.285 2.874 -0.6274 0.3971 0.5806 120GLY HN 1756 8.001 7.215 2.850 -0.3860 0.6360 -0.8772 120GLY CA 1757 8.175 7.298 2.774 -0.0607 -0.3632 -0.0159 120GLY HA1 1758 8.181 7.204 2.721 -0.3747 0.4337 -1.5467 120GLY HA2 1759 8.262 7.343 2.819 -0.2126 2.7799 -2.5366 120GLY C 1760 8.145 7.400 2.661 -0.2575 0.2653 -0.0217 120GLY O 1761 8.059 7.487 2.669 0.1357 -0.2696 -0.2980 121GLN N 1762 8.235 7.399 2.557 -0.3659 0.0889 0.4474 121GLN HN 1763 8.313 7.338 2.559 -2.5508 -2.9840 -0.6324 121GLN CA 1764 8.222 7.489 2.437 -0.2041 0.2265 0.0807 121GLN HA 1765 8.145 7.562 2.456 -1.9507 -1.9260 1.7962 121GLN CB 1766 8.360 7.555 2.424 0.0689 -0.1971 0.9848 121GLN HB1 1767 8.340 7.638 2.354 -0.3303 -0.1915 1.0994 121GLN HB2 1768 8.432 7.484 2.377 0.8380 -0.4555 2.4915 121GLN CG 1769 8.427 7.603 2.558 0.1681 -0.0998 -0.6455 121GLN HG1 1770 8.522 7.659 2.540 0.1964 0.2204 0.4067 121GLN HG2 1771 8.469 7.511 2.604 2.0691 0.8046 -0.4683 121GLN CD 1772 8.348 7.682 2.661 0.1745 0.3948 0.2825 121GLN OE1 1773 8.333 7.628 2.772 -0.4516 0.6858 -0.0282 121GLN NE2 1774 8.299 7.805 2.627 -0.2056 -0.4421 -0.2697 121GLN HE21 1775 8.256 7.857 2.700 -0.8354 -0.7381 -0.4274 121GLN HE22 1776 8.290 7.825 2.529 -0.9305 1.5454 0.1537 121GLN C 1777 8.177 7.403 2.320 0.4516 -0.2402 -0.4197 121GLN O 1778 8.116 7.446 2.226 0.0366 -0.7663 -0.4212 122GLY N 1779 8.214 7.270 2.325 -0.2941 -0.2800 0.1149 122GLY HN 1780 8.256 7.223 2.402 0.1320 1.0401 0.7081 122GLY CA 1781 8.153 7.173 2.238 0.2134 0.5608 -0.0029 122GLY HA1 1782 8.068 7.217 2.188 1.1430 0.4529 -1.7544 122GLY HA2 1783 8.126 7.096 2.308 -1.6067 0.5217 -0.7060 122GLY C 1784 8.235 7.124 2.123 0.3959 -0.3726 -0.0333 122GLY O 1785 8.350 7.166 2.110 -0.3688 -0.1221 -0.1589 123THR N 1786 8.176 7.035 2.040 -0.5611 0.0401 0.1134 123THR HN 1787 8.094 6.983 2.065 -0.3089 -0.2671 0.3192 123THR CA 1788 8.250 6.989 1.924 0.7837 0.1233 -0.3110 123THR HA 1789 8.271 7.081 1.871 -0.7442 0.8058 0.2172 123THR CB 1790 8.355 6.893 1.957 0.1900 -0.3719 0.2406 123THR HB 1791 8.407 6.936 2.045 -1.5188 -0.0246 1.1240 123THR OG1 1792 8.442 6.871 1.842 -0.1583 0.5472 -0.9829 123THR HG1 1793 8.506 6.811 1.878 -1.8214 1.2067 3.7636 123THR CG2 1794 8.288 6.754 1.996 -0.5632 0.4677 -0.2307 123THR HG21 1795 8.240 6.699 1.912 1.1696 -1.7080 0.1031 123THR HG22 1796 8.219 6.772 2.081 -0.7340 1.4794 -0.5727 123THR HG23 1797 8.371 6.686 2.024 0.7542 0.9390 -2.6685 123THR C 1798 8.150 6.927 1.828 0.9987 -0.0965 -0.3673 123THR O 1799 8.047 6.871 1.873 0.0692 -0.1593 -0.2362 124GLN N 1800 8.180 6.930 1.700 -0.1518 -0.2145 -0.1218 124GLN HN 1801 8.271 6.963 1.674 0.6366 -0.8120 1.6485 124GLN CA 1802 8.099 6.863 1.608 -0.1291 0.4847 -0.1203 124GLN HA 1803 8.001 6.842 1.648 -0.2388 -0.3707 -0.8087 124GLN CB 1804 8.073 6.940 1.479 -0.3799 -0.3528 -0.2065 124GLN HB1 1805 8.172 6.962 1.434 -0.2723 0.0031 0.1943 124GLN HB2 1806 8.023 7.036 1.502 -0.8299 -0.6506 0.0743 124GLN CG 1807 8.004 6.868 1.362 0.1223 0.1449 0.5539 124GLN HG1 1808 8.025 6.761 1.343 1.3422 -0.0264 2.5954 124GLN HG2 1809 8.020 6.936 1.275 -1.3703 0.7871 0.7478 124GLN CD 1810 7.852 6.881 1.378 -0.3924 0.7296 0.0560 124GLN OE1 1811 7.803 6.995 1.388 0.4714 -0.2278 -0.4002 124GLN NE2 1812 7.776 6.772 1.368 -0.4779 0.6090 0.3526 124GLN HE21 1813 7.811 6.679 1.373 -1.2655 0.3135 0.4377 124GLN HE22 1814 7.678 6.789 1.377 -0.1654 3.2295 -0.4184 124GLN C 1815 8.153 6.722 1.580 0.1681 -0.6038 0.1181 124GLN O 1816 8.274 6.709 1.567 0.3252 0.0046 0.1534 125VAL N 1817 8.058 6.623 1.568 -0.5028 -0.2553 0.0862 125VAL HN 1818 7.961 6.635 1.590 -0.2507 1.3451 0.4465 125VAL CA 1819 8.101 6.495 1.508 -0.0250 -0.2494 0.0880 125VAL HA 1820 8.204 6.504 1.478 -0.5444 -1.0161 -2.0921 125VAL CB 1821 8.081 6.372 1.595 -0.1801 0.3004 -0.3167 125VAL HB 1822 7.977 6.380 1.633 -0.6915 1.3611 -1.8739 125VAL CG1 1823 8.126 6.238 1.530 -0.6822 0.2991 0.7602 125VAL HG11 1824 8.136 6.154 1.602 1.0238 -0.4114 -0.2424 125VAL HG12 1825 8.227 6.240 1.485 -1.0263 0.1225 -0.0468 125VAL HG13 1826 8.060 6.216 1.443 -1.4702 -0.1204 1.4529 125VAL CG2 1827 8.165 6.390 1.724 -0.1427 -0.1556 -0.7569 125VAL HG21 1828 8.273 6.366 1.716 0.3183 1.4963 0.1090 125VAL HG22 1829 8.126 6.326 1.807 0.8250 1.8917 1.3787 125VAL HG23 1830 8.164 6.494 1.764 -0.4468 -0.5176 0.2152 125VAL C 1831 8.011 6.483 1.383 0.1031 -0.7792 0.3167 125VAL O 1832 7.894 6.509 1.398 0.2382 0.8293 0.4601 126THR N 1833 8.068 6.462 1.269 -0.1842 0.1428 0.2861 126THR HN 1834 8.166 6.472 1.260 -0.3699 2.4329 0.0481 126THR CA 1835 7.998 6.422 1.149 -0.1183 0.2996 -0.4778 126THR HA 1836 7.892 6.437 1.166 -0.4156 -1.3850 -0.6678 126THR CB 1837 8.041 6.501 1.020 -0.1031 0.1978 0.0057 126THR HB 1838 8.149 6.497 0.995 -0.4784 -0.2327 -1.6730 126THR OG1 1839 7.992 6.637 1.032 0.6503 0.8772 -0.3835 126THR HG1 1840 8.051 6.678 1.096 0.6079 0.8373 -0.3186 126THR CG2 1841 7.971 6.431 0.899 0.3112 0.1328 0.1068 126THR HG21 1842 7.998 6.324 0.884 -0.3263 0.1390 -1.1771 126THR HG22 1843 8.000 6.473 0.800 0.3537 0.2251 0.1582 126THR HG23 1844 7.863 6.451 0.911 0.4597 0.2802 1.3129 126THR C 1845 8.024 6.275 1.130 -0.4071 0.1534 -0.2777 126THR O 1846 8.136 6.230 1.111 -0.0868 -0.3551 -0.2155 127VAL N 1847 7.910 6.194 1.124 -0.8961 -0.2095 -0.2172 127VAL HN 1848 7.821 6.234 1.144 0.2743 2.3649 0.3017 127VAL CA 1849 7.919 6.061 1.073 0.3347 -0.0667 -0.7695 127VAL HA 1850 8.019 6.023 1.090 0.1437 0.9104 3.6013 127VAL CB 1851 7.834 5.966 1.155 -0.8132 -0.4695 -0.5542 127VAL HB 1852 7.727 5.987 1.135 -0.5173 0.0576 -1.6767 127VAL CG1 1853 7.870 5.824 1.112 0.3205 0.3422 -0.6015 127VAL HG11 1854 7.833 5.745 1.182 1.1990 -2.7012 -3.3458 127VAL HG12 1855 7.979 5.804 1.106 0.7487 1.9671 0.8877 127VAL HG13 1856 7.815 5.801 1.018 -3.4993 -0.6414 1.6280 127VAL CG2 1857 7.860 5.985 1.310 -0.0728 0.1254 0.6193 127VAL HG21 1858 7.822 6.085 1.342 -0.9062 0.7338 -2.0608 127VAL HG22 1859 7.967 5.968 1.333 0.3562 -0.6313 -1.7303 127VAL HG23 1860 7.805 5.908 1.368 -0.9929 0.4397 0.1886 127VAL C 1861 7.876 6.057 0.931 0.2823 0.1043 -0.6084 127VAL O 1862 7.774 6.114 0.898 0.3456 -0.1040 0.0475 128SER N 1863 7.947 5.998 0.838 -0.1154 -0.2181 0.5199 128SER HN 1864 8.035 5.956 0.861 0.2845 1.4136 2.1772 128SER CA 1865 7.931 6.010 0.695 -0.7196 0.4398 -0.8691 128SER HA 1866 7.835 6.054 0.671 -0.6134 1.0480 -0.2201 128SER CB 1867 8.049 6.090 0.632 -0.0648 -0.1501 -0.1134 128SER HB1 1868 8.143 6.045 0.669 -0.3809 0.7349 1.8972 128SER HB2 1869 8.063 6.195 0.664 3.1516 -1.1470 2.1681 128SER OG 1870 8.047 6.084 0.487 0.3776 -0.2737 -0.3775 128SER HG1 1871 8.108 6.151 0.453 2.6516 -2.9113 -1.9171 128SER C 1872 7.944 5.869 0.645 0.3650 -0.3468 -0.9260 128SER O 1873 8.037 5.798 0.676 0.0160 -0.2571 -0.0260 129SER N 1874 7.863 5.833 0.546 0.1077 0.5295 0.6673 129SER HN 1875 7.784 5.889 0.523 0.2853 0.0843 -1.2419 129SER CA 1876 7.872 5.704 0.474 0.4388 -1.1569 -0.0675 129SER HA 1877 7.907 5.627 0.541 0.8918 -0.1227 0.9149 129SER CB 1878 7.735 5.655 0.430 0.3887 0.3730 0.0312 129SER HB1 1879 7.738 5.551 0.392 3.1294 0.5250 -0.3654 129SER HB2 1880 7.691 5.717 0.349 -0.7082 -1.2045 -0.6268 129SER OG 1881 7.649 5.646 0.545 -0.0956 -0.2872 0.3160 129SER HG1 1882 7.612 5.734 0.561 2.1553 1.0632 -1.3242 129SER C 1883 7.974 5.713 0.351 0.0143 0.0676 0.2273 129SER O 1884 7.997 5.614 0.281 0.3659 0.6428 0.0288 129SER NT 1885 8.051 5.823 0.331 0.5877 0.0291 -0.7779 129SER HNT 1886 8.026 5.898 0.391 0.8738 -0.3792 -0.1303 129SER CAT 1887 8.153 5.841 0.238 0.3400 0.3176 0.1493 129SER HT1 1888 8.204 5.746 0.209 1.4476 1.8555 -3.6151 129SER HT2 1889 8.239 5.899 0.277 1.2431 -0.3972 -0.7185 129SER HT3 1890 8.122 5.895 0.146 -2.6769 -2.8211 -0.8945 1GLN CAY 1891 2.294 4.694 3.774 -0.6274 0.5148 -0.3553 1GLN HY1 1892 2.281 4.645 3.873 -2.1254 0.2591 -0.6593 1GLN HY2 1893 2.378 4.638 3.727 -0.2752 0.8410 -0.1207 1GLN HY3 1894 2.215 4.671 3.700 2.0673 -2.7922 -2.5179 1GLN CY 1895 2.319 4.835 3.784 -0.5178 -0.4424 -0.1441 1GLN OY 1896 2.265 4.899 3.874 0.1372 -0.0374 -0.8006 1GLN N 1897 2.398 4.887 3.693 -0.9910 -0.0305 0.1466 1GLN HN 1898 2.432 4.822 3.626 1.3843 1.2330 -0.0132 1GLN CA 1899 2.434 5.025 3.673 -0.0218 -0.5961 -0.8625 1GLN HA 1900 2.486 5.052 3.764 -0.8598 2.3815 -1.1824 1GLN CB 1901 2.543 5.036 3.559 0.1905 -0.3758 -0.3956 1GLN HB1 1902 2.556 5.141 3.526 -0.6158 0.1368 0.8791 1GLN HB2 1903 2.506 4.981 3.469 -0.6892 0.3767 -0.5067 1GLN CG 1904 2.681 4.978 3.591 -0.0174 0.0352 0.5191 1GLN HG1 1905 2.745 4.992 3.501 1.6614 -1.3401 1.4473 1GLN HG2 1906 2.671 4.868 3.600 -0.2433 -0.1400 -1.3250 1GLN CD 1907 2.753 5.028 3.715 -0.8310 -0.0420 -0.5828 1GLN OE1 1908 2.714 4.998 3.832 0.0156 -0.2769 0.6098 1GLN NE2 1909 2.872 5.096 3.690 0.1584 -0.0174 0.3429 1GLN HE21 1910 2.950 5.089 3.753 -0.3607 -0.8155 0.9222 1GLN HE22 1911 2.890 5.135 3.600 -0.7492 -0.7756 -0.1764 1GLN C 1912 2.317 5.125 3.655 0.7785 0.3063 0.4788 1GLN O 1913 2.201 5.088 3.624 -1.0585 0.4935 0.0841 2VAL N 1914 2.345 5.257 3.671 0.2300 -0.1850 0.5942 2VAL HN 1915 2.441 5.281 3.684 -0.1120 0.2968 2.4868 2VAL CA 1916 2.243 5.364 3.655 0.3320 -0.0495 -0.3744 2VAL HA 1917 2.165 5.343 3.726 0.0259 0.4068 -0.5644 2VAL CB 1918 2.297 5.497 3.707 -0.0626 0.2868 0.2056 2VAL HB 1919 2.391 5.517 3.652 0.9630 -0.9945 1.3954 2VAL CG1 1920 2.200 5.609 3.688 -0.4419 -0.9987 -0.1803 2VAL HG11 1921 2.187 5.637 3.582 0.3679 0.4278 0.0673 2VAL HG12 1922 2.238 5.705 3.730 -1.6453 -0.2813 -0.6836 2VAL HG13 1923 2.102 5.583 3.734 -1.2540 -0.0864 -1.3457 2VAL CG2 1924 2.331 5.478 3.855 0.4588 0.4136 0.1143 2VAL HG21 1925 2.250 5.426 3.910 0.1995 -0.3599 -0.9776 2VAL HG22 1926 2.350 5.583 3.889 2.0787 0.8773 -2.0043 2VAL HG23 1927 2.426 5.420 3.851 1.0480 1.1349 2.2234 2VAL C 1928 2.193 5.381 3.513 -0.2751 -1.1399 0.1453 2VAL O 1929 2.274 5.386 3.419 -0.1958 0.0128 0.0554 3GLN N 1930 2.063 5.406 3.499 -0.4133 -0.6311 -0.4183 3GLN HN 1931 2.013 5.405 3.585 -0.4553 1.1959 -0.3782 3GLN CA 1932 1.993 5.402 3.377 0.1925 -0.0277 -0.0135 3GLN HA 1933 2.055 5.362 3.299 -0.6066 -1.1088 -0.1155 3GLN CB 1934 1.873 5.308 3.380 0.0256 -0.1348 0.2723 3GLN HB1 1935 1.825 5.311 3.280 2.1155 -1.0228 -0.8167 3GLN HB2 1936 1.809 5.337 3.466 -1.7110 -2.8004 0.0047 3GLN CG 1937 1.913 5.163 3.410 0.8707 0.6110 -0.2988 3GLN HG1 1938 1.959 5.164 3.512 2.5672 1.1500 -1.0273 3GLN HG2 1939 1.995 5.124 3.346 -1.0425 -1.8298 -1.4188 3GLN CD 1940 1.790 5.068 3.415 -0.1812 -0.2273 0.1920 3GLN OE1 1941 1.772 5.005 3.516 0.1040 0.2368 0.0101 3GLN NE2 1942 1.714 5.058 3.306 0.4041 -0.1772 0.8175 3GLN HE21 1943 1.633 4.999 3.309 -2.0188 2.7754 -0.7620 3GLN HE22 1944 1.742 5.111 3.227 -0.4181 -0.1967 0.5040 3GLN C 1945 1.955 5.537 3.330 0.1588 -1.4538 -0.1285 3GLN O 1946 1.890 5.623 3.395 0.2138 -0.3388 -0.3458 4LEU N 1947 2.013 5.577 3.212 0.4018 0.2205 0.0990 4LEU HN 1948 2.064 5.507 3.163 -0.2969 0.6942 -1.3459 4LEU CA 1949 2.009 5.712 3.150 0.2958 0.2317 0.1385 4LEU HA 1950 1.944 5.775 3.210 -1.4149 0.2066 -1.6156 4LEU CB 1951 2.156 5.749 3.126 -0.2563 0.6005 -0.2603 4LEU HB1 1952 2.160 5.844 3.069 -2.0689 0.7797 -0.1470 4LEU HB2 1953 2.208 5.676 3.060 1.8154 1.8341 -0.0908 4LEU CG 1954 2.251 5.757 3.249 -0.8534 -0.0758 0.4230 4LEU HG 1955 2.260 5.649 3.275 1.1199 0.4277 2.0480 4LEU CD1 1956 2.388 5.814 3.228 -0.4359 -1.1771 -0.3756 4LEU HD11 1957 2.443 5.804 3.324 -2.6672 2.8495 1.5755 4LEU HD12 1958 2.380 5.925 3.218 -1.1152 -1.0990 0.8614 4LEU HD13 1959 2.439 5.764 3.143 -1.6735 -0.7035 -1.4313 4LEU CD2 1960 2.193 5.830 3.373 -0.2640 0.5597 -0.0078 4LEU HD21 1961 2.270 5.838 3.453 2.1259 0.7761 -2.1828 4LEU HD22 1962 2.101 5.781 3.412 0.9183 -2.5322 -0.8511 4LEU HD23 1963 2.170 5.936 3.350 1.1261 0.5308 -1.7949 4LEU C 1964 1.937 5.692 3.020 -0.0008 -0.2384 -0.1881 4LEU O 1965 1.976 5.599 2.944 -0.4212 -0.2395 -0.6702 5VAL N 1966 1.841 5.781 2.988 -0.6086 0.1008 0.4162 5VAL HN 1967 1.805 5.841 3.059 0.8050 -1.3127 2.4643 5VAL CA 1968 1.795 5.802 2.847 0.2473 0.4520 -0.0020 5VAL HA 1969 1.836 5.728 2.780 -1.4530 0.4140 -1.0744 5VAL CB 1970 1.644 5.778 2.832 -0.3962 -0.2193 0.1241 5VAL HB 1971 1.586 5.860 2.880 -0.2638 -0.7427 1.1833 5VAL CG1 1972 1.609 5.773 2.682 -0.2083 0.3300 0.7770 5VAL HG11 1973 1.644 5.682 2.630 0.3454 -0.9090 3.2141 5VAL HG12 1974 1.636 5.866 2.626 -0.3638 -0.2270 -0.2325 5VAL HG13 1975 1.500 5.757 2.676 -0.1748 0.4042 -0.1086 5VAL CG2 1976 1.592 5.656 2.905 0.2229 -0.3645 0.1709 5VAL HG21 1977 1.637 5.563 2.864 -0.8576 -1.2221 0.8512 5VAL HG22 1978 1.487 5.643 2.870 1.0986 -2.2583 -2.0346 5VAL HG23 1979 1.604 5.665 3.015 -0.1401 -1.7477 0.3488 5VAL C 1980 1.825 5.947 2.801 -0.0339 -0.0586 0.8079 5VAL O 1981 1.778 6.043 2.856 0.3532 0.2058 -0.1202 6GLU N 1982 1.907 5.960 2.696 0.1938 -0.1371 1.3853 6GLU HN 1983 1.938 5.873 2.659 0.2098 0.0457 0.9521 6GLU CA 1984 1.937 6.080 2.620 0.4533 -0.3468 -1.1232 6GLU HA 1985 1.956 6.160 2.689 -1.8522 1.0302 -1.9539 6GLU CB 1986 2.063 6.067 2.534 -0.0753 -0.2061 0.0507 6GLU HB1 1987 2.156 6.060 2.593 0.5885 2.0764 -0.6199 6GLU HB2 1988 2.079 6.167 2.488 -0.2318 -0.4225 -0.4862 6GLU CG 1989 2.067 5.952 2.434 -0.2710 0.6102 -0.4298 6GLU HG1 1990 2.156 5.966 2.370 0.3190 -0.2881 0.1745 6GLU HG2 1991 1.975 5.935 2.374 0.3641 0.1842 -1.2908 6GLU CD 1992 2.092 5.816 2.513 0.9912 0.3506 -0.7074 6GLU OE1 1993 2.210 5.787 2.549 0.0101 0.4084 -0.0498 6GLU OE2 1994 1.997 5.736 2.523 -0.6052 0.5178 -0.6044 6GLU C 1995 1.825 6.143 2.538 -0.0808 -0.0834 0.3571 6GLU O 1996 1.734 6.079 2.494 -0.1827 -0.6034 0.7567 7SER N 1997 1.827 6.275 2.515 0.3402 -0.2806 -0.3285 7SER HN 1998 1.884 6.328 2.578 1.7500 -1.3876 -0.6236 7SER CA 1999 1.750 6.341 2.412 -0.2061 -0.0660 -0.2378 7SER HA 2000 1.736 6.269 2.333 2.1430 -3.1968 1.9571 7SER CB 2001 1.610 6.403 2.467 0.1551 -0.2160 -0.3753 7SER HB1 2002 1.629 6.483 2.542 0.8284 -1.4142 0.7702 7SER HB2 2003 1.550 6.325 2.519 -0.3893 0.2259 -0.3261 7SER OG 2004 1.523 6.454 2.364 -0.9272 -0.1166 -0.4075 7SER HG1 2005 1.507 6.371 2.319 -3.3497 -0.0846 0.2508 7SER C 2006 1.833 6.443 2.346 0.0298 0.4116 -0.0346 7SER O 2007 1.946 6.471 2.391 -0.0438 0.1441 0.0697 8GLY N 2008 1.781 6.493 2.233 -0.1876 0.1364 0.4190 8GLY HN 2009 1.706 6.444 2.190 0.2233 -0.5830 0.5007 8GLY CA 2010 1.804 6.625 2.175 0.5479 0.0400 0.3481 8GLY HA1 2011 1.865 6.691 2.235 3.2139 -1.6271 -0.3480 8GLY HA2 2012 1.706 6.664 2.149 0.6244 -0.4352 -0.7028 8GLY C 2013 1.890 6.615 2.059 -0.2642 -0.3064 -0.3598 8GLY O 2014 1.935 6.718 2.005 0.2506 0.2538 0.2380 9GLY N 2015 1.934 6.493 2.030 0.9335 0.7714 0.6543 9GLY HN 2016 1.920 6.421 2.097 0.7267 -1.0447 -1.2412 9GLY CA 2017 2.003 6.454 1.906 0.2002 -0.3261 0.1302 9GLY HA1 2018 1.999 6.346 1.909 -0.0617 -0.3565 -1.0825 9GLY HA2 2019 2.098 6.505 1.909 1.6936 -2.9392 0.1337 9GLY C 2020 1.928 6.492 1.779 -0.0414 -0.0256 -0.5964 9GLY O 2021 1.807 6.510 1.790 0.7046 0.3105 -0.0289 10GLY N 2022 1.992 6.486 1.663 -0.5314 -0.5265 0.0647 10GLY HN 2023 2.085 6.450 1.671 -0.9709 -1.4813 1.2589 10GLY CA 2024 1.932 6.526 1.536 0.5966 -0.4719 0.2251 10GLY HA1 2025 1.838 6.577 1.554 -0.5672 -2.5835 0.4143 10GLY HA2 2026 1.911 6.444 1.469 -0.2933 0.6601 -0.9434 10GLY C 2027 2.011 6.625 1.457 -0.2652 0.7185 0.2128 10GLY O 2028 2.119 6.673 1.497 0.4500 -0.0871 -0.2679 11SER N 2029 1.953 6.663 1.347 -0.5455 -0.1225 0.6942 11SER HN 2030 1.861 6.642 1.314 0.3977 -0.5054 -1.9241 11SER CA 2031 2.032 6.752 1.262 -0.0196 -0.7228 -0.1167 11SER HA 2032 2.137 6.758 1.288 0.0985 2.5413 -0.9001 11SER CB 2033 2.019 6.708 1.113 -0.0836 -0.2010 -0.6770 11SER HB1 2034 1.916 6.709 1.069 0.0247 -1.6317 -1.0229 11SER HB2 2035 2.063 6.607 1.094 2.2582 0.8254 -1.0160 11SER OG 2036 2.104 6.795 1.033 0.1291 -0.3740 -0.2027 11SER HG1 2037 2.063 6.882 1.027 -0.3570 -0.7132 -3.0010 11SER C 2038 1.966 6.886 1.284 0.1761 0.6010 -0.1255 11SER O 2039 1.840 6.895 1.273 -0.5457 -0.0738 -0.4506 12VAL N 2040 2.048 6.990 1.316 0.1125 0.8729 0.2810 12VAL HN 2041 2.147 6.987 1.322 0.2763 2.5505 -0.9000 12VAL CA 2042 1.999 7.123 1.315 0.2000 -0.3340 0.7873 12VAL HA 2043 1.909 7.140 1.257 0.2441 2.8973 1.4954 12VAL CB 2044 1.981 7.193 1.448 -0.4233 0.4557 -0.0077 12VAL HB 2045 1.960 7.300 1.428 -0.2661 0.5864 0.5129 12VAL CG1 2046 1.861 7.131 1.520 -0.1290 0.0395 -0.1313 12VAL HG11 2047 1.880 7.036 1.575 0.0285 -0.3170 -0.7801 12VAL HG12 2048 1.775 7.120 1.451 0.5436 4.4501 -1.9954 12VAL HG13 2049 1.838 7.202 1.602 0.7311 -1.3766 1.3991 12VAL CG2 2050 2.110 7.195 1.536 -0.3951 -0.0722 0.0980 12VAL HG21 2051 2.077 7.216 1.640 -0.0014 -2.9664 0.9107 12VAL HG22 2052 2.178 7.273 1.496 -0.8503 0.4973 0.4192 12VAL HG23 2053 2.155 7.093 1.530 1.5384 0.8318 -2.7692 12VAL C 2054 2.106 7.193 1.229 -0.4390 0.0561 -0.2293 12VAL O 2055 2.215 7.146 1.209 -0.8791 0.3238 0.3795 13GLN N 2056 2.072 7.315 1.181 -0.4787 0.3682 0.2783 13GLN HN 2057 1.981 7.353 1.193 -1.7150 -2.3449 0.3067 13GLN CA 2058 2.159 7.393 1.096 -0.4155 0.0474 -0.1437 13GLN HA 2059 2.213 7.324 1.033 -0.7420 -1.3875 1.0904 13GLN CB 2060 2.089 7.497 1.012 -0.5200 -0.2893 -1.2414 13GLN HB1 2061 2.178 7.543 0.962 0.5712 -2.1040 -1.0617 13GLN HB2 2062 2.046 7.571 1.082 1.5265 -1.0911 1.0189 13GLN CG 2063 1.990 7.442 0.908 -1.1451 0.1103 0.7838 13GLN HG1 2064 1.902 7.409 0.966 -2.9237 -0.0512 -1.8339 13GLN HG2 2065 2.045 7.358 0.859 -0.4277 0.9975 0.0295 13GLN CD 2066 1.953 7.546 0.802 -0.5205 -0.0204 -0.2145 13GLN OE1 2067 1.953 7.665 0.833 0.4310 0.6294 -0.1639 13GLN NE2 2068 1.936 7.494 0.680 0.3482 -0.0169 -0.1739 13GLN HE21 2069 1.889 7.547 0.610 2.6520 0.9523 -1.0791 13GLN HE22 2070 1.963 7.398 0.668 0.6003 -0.0659 0.7105 13GLN C 2071 2.261 7.464 1.185 -0.0768 -0.3365 -0.1628 13GLN O 2072 2.231 7.483 1.307 0.0668 0.0860 -0.0739 14SER N 2073 2.373 7.498 1.129 -0.0776 0.4411 -0.1804 14SER HN 2074 2.392 7.466 1.036 1.9100 -0.3466 0.4438 14SER CA 2075 2.470 7.595 1.171 -0.3640 -0.3131 0.7683 14SER HA 2076 2.540 7.543 1.234 -0.6007 -1.3512 0.1959 14SER CB 2077 2.547 7.653 1.043 -0.0522 -0.2101 -0.9303 14SER HB1 2078 2.611 7.727 1.095 -1.0953 -1.4149 2.3075 14SER HB2 2079 2.466 7.698 0.981 -1.5710 -1.0402 0.3799 14SER OG 2080 2.632 7.563 0.984 -0.2075 0.3932 0.4777 14SER HG1 2081 2.566 7.497 0.959 -0.8173 0.6632 1.3357 14SER C 2082 2.413 7.718 1.244 -1.2011 0.4257 0.5315 14SER O 2083 2.314 7.776 1.213 -0.0528 0.5101 -0.1025 15GLY N 2084 2.480 7.757 1.349 0.2955 -0.1574 0.3229 15GLY HN 2085 2.558 7.702 1.378 0.6414 -0.2661 -0.7747 15GLY CA 2086 2.437 7.878 1.428 0.6827 0.7112 -0.1656 15GLY HA1 2087 2.387 7.952 1.367 1.5089 0.7672 -0.7965 15GLY HA2 2088 2.519 7.925 1.480 -0.3615 1.8112 0.5590 15GLY C 2089 2.350 7.823 1.538 0.3632 0.0709 -0.3785 15GLY O 2090 2.371 7.712 1.591 -0.2564 -0.1404 -0.1606 16GLY N 2091 2.259 7.916 1.574 -0.0216 -0.0335 0.0152 16GLY HN 2092 2.253 8.005 1.529 -2.1140 0.6697 1.5483 16GLY CA 2093 2.158 7.886 1.677 -0.3254 0.1100 -0.0969 16GLY HA1 2094 2.087 7.813 1.642 -0.2429 0.6564 -1.4828 16GLY HA2 2095 2.127 7.986 1.705 -1.5443 -0.4886 0.7638 16GLY C 2096 2.203 7.841 1.811 -0.2338 0.2293 0.2445 16GLY O 2097 2.303 7.887 1.865 -0.4955 0.1851 0.3283 17SER N 2098 2.118 7.765 1.884 -0.3905 0.1293 -0.0134 17SER HN 2099 2.026 7.746 1.849 -0.7495 1.4393 0.1347 17SER CA 2100 2.173 7.691 1.996 -0.7672 -0.5753 0.1886 17SER HA 2101 2.279 7.673 1.992 0.3535 3.1322 4.4177 17SER CB 2102 2.130 7.759 2.129 -0.0288 -0.2271 -0.3337 17SER HB1 2103 2.019 7.756 2.141 0.1123 -0.8656 1.0272 17SER HB2 2104 2.162 7.865 2.126 2.0160 -0.7986 0.1152 17SER OG 2105 2.190 7.701 2.250 0.5659 0.2401 0.0317 17SER HG1 2106 2.280 7.677 2.226 0.2085 0.6938 -1.9267 17SER C 2107 2.095 7.563 1.997 -0.6551 0.0654 0.1324 17SER O 2108 1.992 7.554 1.928 -0.4945 0.4017 -0.6247 18LEU N 2109 2.149 7.458 2.069 1.0654 0.1757 0.6345 18LEU HN 2110 2.231 7.476 2.123 1.8248 -0.7877 -0.1544 18LEU CA 2111 2.085 7.327 2.078 0.2157 -0.7129 0.6317 18LEU HA 2112 1.979 7.343 2.061 0.1660 0.6946 2.0631 18LEU CB 2113 2.147 7.210 1.984 0.0007 -0.7358 -0.2409 18LEU HB1 2114 2.255 7.198 2.007 0.3310 0.9890 -0.7756 18LEU HB2 2115 2.154 7.237 1.876 -0.2925 0.7775 0.0968 18LEU CG 2116 2.080 7.072 1.974 0.0114 0.4284 0.3845 18LEU HG 2117 2.059 7.030 2.074 1.7775 -0.6632 0.3491 18LEU CD1 2118 1.943 7.081 1.899 -0.2324 -0.2501 0.2459 18LEU HD11 2119 1.890 6.986 1.880 1.8598 -1.4287 -0.0915 18LEU HD12 2120 1.955 7.117 1.795 0.6655 -0.1370 0.3740 18LEU HD13 2121 1.875 7.154 1.948 0.5438 1.2237 -0.7970 18LEU CD2 2122 2.166 6.973 1.893 0.1490 0.4306 0.1714 18LEU HD21 2123 2.261 6.939 1.941 -0.6926 -1.7106 0.4650 18LEU HD22 2124 2.186 7.014 1.792 -1.2862 0.9739 0.0859 18LEU HD23 2125 2.113 6.877 1.875 -1.0891 1.2507 -0.6980 18LEU C 2126 2.104 7.285 2.217 0.6102 0.2666 -0.5684 18LEU O 2127 2.205 7.324 2.274 -0.2284 -0.4304 0.4347 19THR N 2128 2.007 7.226 2.287 0.1104 -0.3738 -0.1234 19THR HN 2129 1.925 7.199 2.239 0.8058 0.9677 -2.2078 19THR CA 2130 2.017 7.179 2.423 -0.1167 0.6272 1.1551 19THR HA 2131 2.112 7.190 2.473 0.2221 -0.7982 0.8684 19THR CB 2132 1.916 7.228 2.521 0.4493 -0.4157 0.3567 19THR HB 2133 1.810 7.226 2.488 0.1989 3.5811 0.3725 19THR OG1 2134 1.947 7.366 2.555 -0.1012 0.1251 -0.3003 19THR HG1 2135 1.993 7.395 2.476 -2.1686 -1.1276 -2.0748 19THR CG2 2136 1.926 7.159 2.662 -0.4533 -0.0971 0.4570 19THR HG21 2137 1.896 7.053 2.649 -0.5193 0.1320 -1.6026 19THR HG22 2138 1.867 7.213 2.740 0.5850 -0.0580 1.2378 19THR HG23 2139 2.033 7.160 2.692 -0.3465 0.7570 0.0966 19THR C 2140 1.998 7.033 2.409 0.1344 -0.3031 0.2772 19THR O 2141 1.883 6.989 2.392 0.1895 -0.0435 -0.2150 20LEU N 2142 2.100 6.956 2.437 -0.3277 -0.5026 -0.8835 20LEU HN 2143 2.188 7.001 2.446 -1.3820 1.5453 0.0553 20LEU CA 2144 2.092 6.814 2.486 0.9376 0.5274 -0.2461 20LEU HA 2145 2.021 6.757 2.428 0.8488 -0.5651 0.9134 20LEU CB 2146 2.227 6.739 2.467 0.2651 -0.4681 -0.0577 20LEU HB1 2147 2.236 6.637 2.509 0.4325 0.1125 1.3519 20LEU HB2 2148 2.301 6.799 2.523 -0.9941 0.5870 0.5315 20LEU CG 2149 2.277 6.735 2.317 -0.0899 -0.8465 0.4062 20LEU HG 2150 2.262 6.831 2.263 1.3543 -1.7596 -1.7593 20LEU CD1 2151 2.433 6.715 2.303 0.3418 0.6730 -0.1627 20LEU HD11 2152 2.461 6.707 2.196 -1.2730 0.7171 -0.6052 20LEU HD12 2153 2.469 6.620 2.347 2.1215 0.8603 -1.1122 20LEU HD13 2154 2.489 6.801 2.348 -0.1508 0.3031 1.1963 20LEU CD2 2155 2.214 6.626 2.238 0.2642 0.1917 0.0683 20LEU HD21 2156 2.238 6.642 2.131 0.9536 -2.4170 -0.2241 20LEU HD22 2157 2.103 6.615 2.237 0.2049 0.8111 -0.7336 20LEU HD23 2158 2.258 6.528 2.265 -1.9495 -1.0160 -0.4881 20LEU C 2159 2.043 6.796 2.628 0.7698 -0.7306 -0.2230 20LEU O 2160 2.078 6.875 2.718 0.2218 0.3296 0.2732 21SER N 2161 1.952 6.710 2.657 -0.5266 0.1798 0.4274 21SER HN 2162 1.915 6.637 2.600 1.1265 -1.7479 1.6455 21SER CA 2163 1.916 6.673 2.789 0.7500 -0.0273 -0.6064 21SER HA 2164 1.985 6.707 2.865 -3.1847 0.6837 3.0073 21SER CB 2165 1.774 6.730 2.832 -0.0340 0.3970 0.0302 21SER HB1 2166 1.784 6.839 2.814 0.2402 0.2904 -0.4706 21SER HB2 2167 1.771 6.709 2.941 -0.7126 -0.5993 -0.1661 21SER OG 2168 1.666 6.662 2.768 -0.8461 -0.0084 0.3312 21SER HG1 2169 1.681 6.692 2.678 1.4870 0.4191 0.7851 21SER C 2170 1.930 6.521 2.798 0.7071 -0.4238 -0.5167 21SER O 2171 1.929 6.451 2.697 0.2342 -0.0637 -0.0352 22CYS N 2172 1.948 6.471 2.928 -0.3521 -0.0313 0.8590 22CYS HN 2173 1.966 6.541 2.997 -0.8670 -0.8921 1.9023 22CYS CA 2174 1.950 6.335 2.963 -0.0577 0.3311 -0.0158 22CYS HA 2175 1.884 6.273 2.905 1.1908 -0.5704 -0.5262 22CYS CB 2176 2.100 6.297 2.971 0.2178 0.1619 -0.5508 22CYS HB1 2177 2.155 6.387 3.006 -1.8327 0.9252 0.8341 22CYS HB2 2178 2.129 6.277 2.865 1.4256 -0.2848 -0.1610 22CYS SG 2179 2.138 6.146 3.069 0.0222 0.0582 -0.0930 22CYS C 2180 1.898 6.327 3.107 0.2442 0.2719 0.4995 22CYS O 2181 1.950 6.403 3.186 0.7990 0.3386 0.0176 23ALA N 2182 1.798 6.241 3.143 -0.3836 -0.3442 0.0653 23ALA HN 2183 1.756 6.192 3.067 0.5451 0.0566 -0.7308 23ALA CA 2184 1.760 6.221 3.281 -0.1451 -0.3518 -0.5402 23ALA HA 2185 1.811 6.287 3.350 0.1272 -2.1444 1.0542 23ALA CB 2186 1.610 6.238 3.293 0.7004 -0.0098 0.4749 23ALA HB1 2187 1.574 6.222 3.397 0.6088 1.3290 0.6580 23ALA HB2 2188 1.566 6.148 3.245 1.7857 -0.1746 -0.2467 23ALA HB3 2189 1.584 6.334 3.245 0.5435 -0.4033 -0.2421 23ALA C 2190 1.812 6.094 3.329 0.5364 -0.1144 0.1860 23ALA O 2191 1.813 5.993 3.255 0.5658 -0.4456 0.2168 24ALA N 2192 1.845 6.079 3.459 -0.0292 -0.2726 -0.4269 24ALA HN 2193 1.831 6.159 3.517 -0.8606 -0.6630 -0.0827 24ALA CA 2194 1.908 5.961 3.521 -0.1512 0.3697 -0.0047 24ALA HA 2195 1.937 5.894 3.441 -0.4002 -2.0021 1.7859 24ALA CB 2196 2.027 6.007 3.607 0.6144 -0.0429 -0.0440 24ALA HB1 2197 1.992 6.058 3.700 1.0831 -2.3752 1.5179 24ALA HB2 2198 2.086 6.073 3.541 -1.0072 -1.6623 -3.3357 24ALA HB3 2199 2.092 5.924 3.642 -0.8344 -0.4809 1.7866 24ALA C 2200 1.797 5.893 3.599 -0.4392 0.3928 -0.2326 24ALA O 2201 1.717 5.968 3.654 -0.1349 -0.3060 0.5373 25SER N 2202 1.783 5.763 3.605 -0.8141 0.4023 -0.5135 25SER HN 2203 1.838 5.701 3.549 -0.0566 -0.5894 1.2464 25SER CA 2204 1.679 5.702 3.689 0.2496 0.3182 0.8096 25SER HA 2205 1.635 5.763 3.768 -2.4010 -2.7945 1.9600 25SER CB 2206 1.567 5.620 3.603 -0.2761 0.0185 -0.0839 25SER HB1 2207 1.594 5.523 3.557 -1.6835 -0.5813 0.3067 25SER HB2 2208 1.531 5.686 3.521 -2.0767 -0.4829 0.2792 25SER OG 2209 1.458 5.583 3.682 0.0554 0.3290 0.3442 25SER HG1 2210 1.393 5.653 3.689 1.1160 1.3193 0.6628 25SER C 2211 1.750 5.595 3.765 0.0399 -0.5242 -0.0934 25SER O 2212 1.815 5.505 3.707 1.0882 -0.4343 -0.8122 26GLY N 2213 1.745 5.600 3.903 -0.3329 0.5017 0.0901 26GLY HN 2214 1.688 5.670 3.945 0.0156 0.0796 1.3295 26GLY CA 2215 1.818 5.510 3.983 0.8368 0.5448 -0.3445 26GLY HA1 2216 1.827 5.420 3.924 -3.9536 0.8648 -2.0537 26GLY HA2 2217 1.756 5.477 4.066 2.7531 -0.5504 0.7276 26GLY C 2218 1.945 5.573 4.039 -0.1124 -0.6488 -0.7460 26GLY O 2219 2.036 5.507 4.079 0.1290 -0.1088 -0.5367 27SER N 2220 1.934 5.707 4.064 0.4861 0.6897 0.4047 27SER HN 2221 1.848 5.755 4.053 -0.8044 -1.5876 -0.0584 27SER CA 2222 2.040 5.792 4.102 0.1391 -0.4091 -0.3528 27SER HA 2223 2.113 5.737 4.160 -1.2748 -1.7275 0.2465 27SER CB 2224 2.122 5.840 3.978 -0.9933 -1.1573 0.7278 27SER HB1 2225 2.057 5.868 3.893 0.8914 -2.6198 -1.3063 27SER HB2 2226 2.181 5.758 3.932 1.5353 0.4161 0.9641 27SER OG 2227 2.215 5.942 4.003 -0.9649 -0.2132 0.4852 27SER HG1 2228 2.280 5.903 4.061 0.1059 2.5224 1.2713 27SER C 2229 1.999 5.918 4.167 0.4188 -0.1531 0.1101 27SER O 2230 1.897 5.972 4.128 -0.3082 0.9588 0.4380 28THR N 2231 2.070 5.979 4.261 0.0789 -0.9393 0.5084 28THR HN 2232 2.162 5.949 4.284 -0.1062 -0.4800 1.9996 28THR CA 2233 2.034 6.112 4.312 -0.7707 0.0191 0.4749 28THR HA 2234 1.968 6.165 4.245 -0.4057 -2.2814 -1.8638 28THR CB 2235 1.955 6.102 4.443 0.3915 0.4843 -0.7099 28THR HB 2236 1.861 6.046 4.424 0.3238 -0.5754 2.2751 28THR OG1 2237 1.916 6.228 4.495 0.2042 0.4820 -0.2634 28THR HG1 2238 1.841 6.262 4.444 -0.6662 0.3227 0.8824 28THR CG2 2239 2.030 6.027 4.554 -0.6705 0.7442 0.2464 28THR HG21 2240 2.130 6.066 4.581 0.6076 -1.4835 -0.9863 28THR HG22 2241 2.036 5.926 4.510 -2.5412 -1.0330 3.6341 28THR HG23 2242 1.971 6.030 4.649 -0.2889 1.0501 0.4791 28THR C 2243 2.159 6.191 4.330 0.1902 0.5826 0.4143 28THR O 2244 2.269 6.138 4.322 0.1901 0.0896 -0.5583 29TYR N 2245 2.148 6.321 4.351 0.6113 -0.5004 0.2284 29TYR HN 2246 2.056 6.344 4.383 0.5338 -1.5850 0.8391 29TYR CA 2247 2.247 6.422 4.378 -0.5176 0.1140 0.3061 29TYR HA 2248 2.306 6.434 4.289 -2.2041 -0.6479 -0.9560 29TYR CB 2249 2.171 6.556 4.388 0.4817 0.2511 -0.9020 29TYR HB1 2250 2.089 6.552 4.462 0.3855 -1.6027 -1.0833 29TYR HB2 2251 2.115 6.576 4.294 -1.4521 1.1459 0.3889 29TYR CG 2252 2.261 6.670 4.425 0.3491 0.3527 -0.6722 29TYR CD1 2253 2.340 6.742 4.337 -0.4695 0.0858 0.0103 29TYR HD1 2254 2.342 6.703 4.237 -2.2008 -1.4756 0.5238 29TYR CE1 2255 2.427 6.842 4.377 0.0632 0.4922 0.2606 29TYR HE1 2256 2.484 6.887 4.297 -0.2458 1.4091 0.5383 29TYR CZ 2257 2.434 6.877 4.506 -0.6197 0.4356 -0.1058 29TYR OH 2258 2.498 6.994 4.544 -0.0119 0.0467 0.2389 29TYR HH 2259 2.511 7.052 4.468 3.9180 -1.0639 -0.1453 29TYR CD2 2260 2.268 6.704 4.564 0.0267 0.5545 0.7412 29TYR HD2 2261 2.199 6.652 4.629 0.9764 -1.5970 0.0956 29TYR CE2 2262 2.362 6.804 4.603 -0.5594 -0.0456 -0.0375 29TYR HE2 2263 2.368 6.833 4.707 0.1170 -0.1466 -0.0390 29TYR C 2264 2.343 6.387 4.495 0.2948 -0.2758 -0.2893 29TYR O 2265 2.463 6.418 4.491 0.8329 -0.1977 1.0662 30SER N 2266 2.293 6.322 4.604 0.2257 -0.3022 0.0751 30SER HN 2267 2.195 6.314 4.623 0.3018 -0.2407 0.5133 30SER CA 2268 2.376 6.301 4.720 0.0122 0.5166 0.1067 30SER HA 2269 2.423 6.394 4.749 -0.3646 0.7114 0.0949 30SER CB 2270 2.303 6.250 4.855 -0.1473 -0.5726 -0.1065 30SER HB1 2271 2.250 6.338 4.896 -4.4223 -1.1183 -3.7053 30SER HB2 2272 2.383 6.240 4.932 0.1084 -0.3357 -0.3386 30SER OG 2273 2.219 6.134 4.848 -0.4049 0.2917 0.0017 30SER HG1 2274 2.129 6.164 4.833 0.0494 2.5998 1.3442 30SER C 2275 2.483 6.196 4.693 0.0002 0.1889 -0.1196 30SER O 2276 2.598 6.202 4.733 -0.1314 0.0739 -0.4634 31SER N 2277 2.441 6.087 4.617 -0.2760 -0.8796 0.1503 31SER HN 2278 2.347 6.089 4.585 0.1169 2.5208 -1.1902 31SER CA 2279 2.521 5.976 4.569 0.0480 -0.0906 0.1927 31SER HA 2280 2.586 5.944 4.650 -1.8165 -1.1174 1.3669 31SER CB 2281 2.460 5.834 4.549 0.0109 0.3734 0.1389 31SER HB1 2282 2.442 5.784 4.647 -1.7664 2.3749 0.9185 31SER HB2 2283 2.525 5.761 4.497 -0.7506 0.1143 -0.4717 31SER OG 2284 2.346 5.838 4.470 -0.3904 -0.3511 -0.0275 31SER HG1 2285 2.370 5.852 4.379 -1.8849 1.1527 -0.2428 31SER C 2286 2.610 6.010 4.450 0.5734 -0.0494 0.0309 31SER O 2287 2.725 5.973 4.445 0.6394 0.3951 -0.1734 32HSE N 2288 2.551 6.074 4.346 0.0452 0.1509 -0.2388 32HSE HN 2289 2.468 6.127 4.363 -0.7460 -1.2770 0.5356 32HSE CA 2290 2.616 6.076 4.216 -0.2807 0.3955 0.6642 32HSE HA 2291 2.700 6.009 4.214 -1.0837 -0.9018 3.8664 32HSE CB 2292 2.524 6.019 4.111 0.3985 -0.4651 0.4883 32HSE HB1 2293 2.572 6.039 4.013 0.2701 -0.5461 0.4098 32HSE HB2 2294 2.424 6.066 4.114 1.0868 1.0116 1.2620 32HSE ND1 2295 2.400 5.813 4.178 -0.4495 -0.7430 -0.2004 32HSE CG 2296 2.514 5.873 4.139 -0.7292 0.1162 -0.5230 32HSE CE1 2297 2.433 5.691 4.194 0.3413 -0.0997 0.1698 32HSE HE1 2298 2.369 5.621 4.246 -0.8475 0.7718 -0.0875 32HSE NE2 2299 2.565 5.667 4.156 -0.5547 0.5988 0.2357 32HSE HE2 2300 2.609 5.578 4.164 -1.2489 0.1524 -0.8122 32HSE CD2 2301 2.615 5.785 4.115 0.6667 -0.1252 0.3268 32HSE HD2 2302 2.713 5.806 4.073 0.3950 0.2332 -0.1320 32HSE C 2303 2.659 6.218 4.177 -1.1549 0.7976 0.2233 32HSE O 2304 2.605 6.323 4.209 0.4334 -0.3063 0.4028 33CYS N 2305 2.765 6.216 4.093 -0.5640 0.1387 -1.0327 33CYS HN 2306 2.805 6.125 4.087 -2.4163 -1.0209 2.0853 33CYS CA 2307 2.834 6.326 4.022 -0.2179 -0.3414 0.1083 33CYS HA 2308 2.782 6.420 4.027 1.5766 0.8469 -2.0627 33CYS CB 2309 2.959 6.350 4.091 -0.4792 -0.6503 -0.2030 33CYS HB1 2310 3.038 6.278 4.063 1.6570 0.5460 2.3281 33CYS HB2 2311 2.947 6.351 4.201 1.6326 -3.8939 0.1810 33CYS SG 2312 3.051 6.505 4.049 0.1022 0.2121 -0.2162 33CYS C 2313 2.840 6.294 3.874 0.4939 -0.0164 -0.2162 33CYS O 2314 2.861 6.178 3.836 0.1235 -0.5773 0.0737 34MET N 2315 2.805 6.389 3.784 0.0183 -0.1430 -1.0060 34MET HN 2316 2.804 6.485 3.808 4.2517 -0.4091 1.1481 34MET CA 2317 2.771 6.352 3.649 0.4694 0.1846 0.1256 34MET HA 2318 2.835 6.271 3.615 0.4305 -0.2124 0.9805 34MET CB 2319 2.621 6.306 3.644 -0.5186 0.1317 0.0041 34MET HB1 2320 2.615 6.208 3.697 -0.4187 0.2967 0.3183 34MET HB2 2321 2.606 6.293 3.534 0.0444 1.2184 -0.2132 34MET CG 2322 2.513 6.390 3.716 -0.5366 -0.3251 0.3634 34MET HG1 2323 2.518 6.492 3.670 5.7093 0.7796 2.4263 34MET HG2 2324 2.552 6.404 3.819 -1.6329 -2.7264 1.1663 34MET SD 2325 2.339 6.323 3.710 -0.1082 -0.0843 0.5066 34MET CE 2326 2.376 6.167 3.805 -0.1760 1.1516 -0.1403 34MET HE1 2327 2.454 6.167 3.884 -2.9770 -0.7447 2.8427 34MET HE2 2328 2.394 6.088 3.729 0.3605 3.1441 -2.2316 34MET HE3 2329 2.281 6.143 3.857 -1.5065 0.8072 -2.5723 34MET C 2330 2.818 6.460 3.548 0.7424 0.5287 -0.1683 34MET O 2331 2.848 6.575 3.583 0.3618 0.2078 -0.5064 35GLY N 2332 2.833 6.412 3.421 0.6428 -0.6419 0.6268 35GLY HN 2333 2.790 6.326 3.393 2.9329 -1.3494 -0.9483 35GLY CA 2334 2.915 6.470 3.313 0.0715 0.5114 0.3497 35GLY HA1 2335 3.016 6.432 3.323 0.8522 2.3800 -0.1608 35GLY HA2 2336 2.917 6.578 3.316 -2.6434 0.6278 1.4012 35GLY C 2337 2.870 6.437 3.177 -0.2584 -0.2713 0.3284 35GLY O 2338 2.775 6.366 3.153 -0.4936 0.3836 0.1259 36TRP N 2339 2.943 6.490 3.080 -0.0617 -0.1721 -0.8959 36TRP HN 2340 3.019 6.550 3.103 -0.9656 0.6187 0.1082 36TRP CA 2341 2.921 6.469 2.936 0.1531 -0.7506 -0.8131 36TRP HA 2342 2.854 6.387 2.915 -0.1455 -0.9290 0.7639 36TRP CB 2343 2.860 6.597 2.868 -0.1321 0.6439 -1.0825 36TRP HB1 2344 2.879 6.599 2.758 3.4143 -0.9164 -0.6441 36TRP HB2 2345 2.902 6.690 2.913 -1.5767 1.0050 -0.4446 36TRP CG 2346 2.709 6.606 2.883 -0.3682 -0.0005 -0.5373 36TRP CD1 2347 2.649 6.658 2.998 -0.2210 0.1965 -0.0232 36TRP HD1 2348 2.701 6.710 3.076 0.8924 -0.2160 -0.4771 36TRP NE1 2349 2.514 6.633 2.984 -0.0492 -0.4458 0.0002 36TRP HE1 2350 2.447 6.678 3.039 0.7018 0.9501 -0.1879 36TRP CE2 2351 2.486 6.553 2.874 -0.6215 0.2947 -0.1041 36TRP CD2 2352 2.609 6.524 2.814 -0.9872 -0.0736 0.8615 36TRP CE3 2353 2.616 6.447 2.696 -1.0307 -0.8734 -0.2839 36TRP HE3 2354 2.717 6.431 2.662 -0.0300 -0.5655 2.3570 36TRP CZ3 2355 2.491 6.402 2.648 -0.4414 0.1351 0.6733 36TRP HZ3 2356 2.506 6.339 2.561 0.4174 0.1445 0.8088 36TRP CZ2 2357 2.365 6.511 2.821 0.3197 0.4216 -0.2939 36TRP HZ2 2358 2.272 6.542 2.865 0.3346 -0.3003 0.2672 36TRP CH2 2359 2.366 6.419 2.708 -1.0020 -0.4565 0.4136 36TRP HH2 2360 2.274 6.394 2.656 0.6285 0.2161 -3.1088 36TRP C 2361 3.050 6.438 2.858 0.1418 -0.1321 -0.6792 36TRP O 2362 3.151 6.506 2.866 0.2735 -0.1101 0.4827 37PHE N 2363 3.052 6.326 2.778 -0.6503 0.1052 0.1343 37PHE HN 2364 2.978 6.264 2.753 -0.3362 -0.0420 -0.4412 37PHE CA 2365 3.162 6.302 2.685 0.2076 0.5768 0.0013 37PHE HA 2366 3.234 6.382 2.690 2.1708 -0.9500 -1.7334 37PHE CB 2367 3.241 6.163 2.705 0.2085 0.1262 -0.2986 37PHE HB1 2368 3.306 6.142 2.617 -0.4947 -1.2633 -0.5125 37PHE HB2 2369 3.161 6.087 2.707 0.0226 0.2573 3.0876 37PHE CG 2370 3.326 6.155 2.822 -0.0809 0.4225 0.3170 37PHE CD1 2371 3.466 6.140 2.807 0.5793 1.2070 0.0056 37PHE HD1 2372 3.512 6.146 2.710 -0.6894 -0.8150 -0.7891 37PHE CE1 2373 3.548 6.113 2.913 -1.0079 -0.0273 -0.5109 37PHE HE1 2374 3.655 6.114 2.898 -1.1556 0.7157 -1.6382 37PHE CZ 2375 3.501 6.122 3.040 0.3409 0.1272 0.3284 37PHE HZ 2376 3.565 6.114 3.127 -0.8265 -0.0608 1.1984 37PHE CD2 2377 3.274 6.152 2.946 -0.0842 1.2235 -0.5793 37PHE HD2 2378 3.171 6.173 2.970 0.1715 0.7025 1.1936 37PHE CE2 2379 3.362 6.132 3.057 0.4419 -0.3357 -0.6477 37PHE HE2 2380 3.305 6.136 3.149 0.3120 1.8764 -0.7843 37PHE C 2381 3.107 6.302 2.547 0.2910 0.1454 -0.2866 37PHE O 2382 2.987 6.282 2.530 0.5382 0.7126 0.2533 38ARG N 2383 3.195 6.308 2.446 0.2121 0.0156 -0.0698 38ARG HN 2384 3.292 6.321 2.465 0.3562 -0.5296 -0.4187 38ARG CA 2385 3.156 6.285 2.311 0.5957 -0.5565 0.4911 38ARG HA 2386 3.073 6.216 2.309 -0.5360 0.7607 -0.0485 38ARG CB 2387 3.119 6.416 2.234 -0.2631 0.0903 0.9906 38ARG HB1 2388 3.048 6.465 2.304 -0.7566 -0.2706 0.7464 38ARG HB2 2389 3.071 6.402 2.135 0.5153 -0.0194 0.6249 38ARG CG 2390 3.241 6.507 2.194 0.0963 -0.1714 0.0907 38ARG HG1 2391 3.304 6.453 2.120 -0.6928 2.2082 -2.4755 38ARG HG2 2392 3.301 6.533 2.284 0.2257 -2.7661 0.8469 38ARG CD 2393 3.189 6.635 2.127 0.2940 0.0730 -0.4508 38ARG HD1 2394 3.147 6.697 2.209 1.1010 -0.5139 0.4183 38ARG HD2 2395 3.110 6.618 2.050 -1.1695 0.8180 0.8333 38ARG NE 2396 3.312 6.697 2.075 -0.3381 -0.4933 0.0147 38ARG HE 2397 3.402 6.662 2.100 2.0050 3.8918 -1.0966 38ARG CZ 2398 3.309 6.822 2.020 -0.0992 -0.1375 -0.6952 38ARG NH1 2399 3.203 6.901 2.017 0.3442 -0.2475 -0.2628 38ARG HH11 2400 3.109 6.868 2.027 -0.0135 0.9637 0.5727 38ARG HH12 2401 3.223 6.989 1.974 2.9358 -1.1931 -1.1613 38ARG NH2 2402 3.427 6.874 1.982 -0.3279 -0.2793 0.1399 38ARG HH21 2403 3.420 6.959 1.930 -0.2554 -0.6550 -0.4970 38ARG HH22 2404 3.511 6.820 1.979 0.6604 1.1826 0.5725 38ARG C 2405 3.260 6.206 2.226 -0.1903 -0.2056 -0.2232 38ARG O 2406 3.378 6.205 2.265 -0.3802 -0.0488 0.5674 39GLN N 2407 3.218 6.139 2.114 -0.0529 0.2390 0.7650 39GLN HN 2408 3.120 6.147 2.094 -0.5648 1.3053 3.2625 39GLN CA 2409 3.310 6.068 2.024 -0.1941 0.3787 -0.7283 39GLN HA 2410 3.412 6.087 2.051 -0.7104 -0.2122 1.9076 39GLN CB 2411 3.292 5.914 2.032 -0.1751 0.0904 -0.7073 39GLN HB1 2412 3.342 5.853 1.953 -0.8956 -0.7294 -0.5484 39GLN HB2 2413 3.183 5.907 2.013 0.2200 -1.6221 -2.8291 39GLN CG 2414 3.334 5.849 2.172 0.8317 -0.0928 -0.1220 39GLN HG1 2415 3.288 5.909 2.254 -0.4162 -1.5257 0.2718 39GLN HG2 2416 3.442 5.829 2.187 0.8370 0.1870 0.2357 39GLN CD 2417 3.277 5.707 2.179 0.0308 0.3054 0.0174 39GLN OE1 2418 3.236 5.648 2.077 -0.2434 -0.3641 -0.0424 39GLN NE2 2419 3.260 5.658 2.302 -0.5508 0.1797 0.1042 39GLN HE21 2420 3.281 5.710 2.385 0.7638 0.2777 -0.2695 39GLN HE22 2421 3.239 5.560 2.308 0.9837 -0.4549 -3.1212 39GLN C 2422 3.283 6.107 1.877 -0.2385 0.5465 0.0969 39GLN O 2423 3.165 6.131 1.842 -0.4084 -0.1553 -0.3991 40ALA N 2424 3.380 6.103 1.788 0.2082 0.2720 0.0670 40ALA HN 2425 3.472 6.084 1.822 0.9275 4.0144 0.6417 40ALA CA 2426 3.361 6.111 1.649 -0.1074 0.3777 0.0573 40ALA HA 2427 3.270 6.065 1.615 -0.4403 0.6313 0.5911 40ALA CB 2428 3.352 6.261 1.617 0.1963 -0.4207 -0.4923 40ALA HB1 2429 3.433 6.312 1.672 -0.4707 -0.8806 0.9682 40ALA HB2 2430 3.253 6.299 1.652 0.4109 -1.2183 1.1026 40ALA HB3 2431 3.369 6.281 1.509 0.7189 -1.3329 -0.5934 40ALA C 2432 3.484 6.041 1.585 -0.2038 0.2802 -0.2409 40ALA O 2433 3.573 5.986 1.659 -0.1607 -0.4866 -0.2450 41PRO N 2434 3.488 6.018 1.456 0.2432 -0.0570 -0.4566 41PRO CD 2435 3.372 6.038 1.369 0.1487 -0.3703 -0.3997 41PRO HD1 2436 3.367 6.142 1.332 -0.1298 0.3600 1.5378 41PRO HD2 2437 3.277 6.004 1.416 0.3590 0.8668 0.9860 41PRO CA 2438 3.590 5.948 1.384 -0.1793 -0.6943 0.0056 41PRO HA 2439 3.585 5.845 1.417 -1.4927 -0.1542 1.6366 41PRO CB 2440 3.549 5.960 1.242 0.2161 -0.1119 -0.0263 41PRO HB1 2441 3.599 5.881 1.182 -2.7374 -1.8908 -0.3135 41PRO HB2 2442 3.568 6.063 1.204 -0.5953 -0.5496 -1.7191 41PRO CG 2443 3.400 5.943 1.251 0.3833 0.1251 -0.2899 41PRO HG1 2444 3.340 5.965 1.160 -1.1789 2.1780 1.1646 41PRO HG2 2445 3.374 5.837 1.274 -0.7779 0.5483 0.4140 41PRO C 2446 3.736 5.995 1.405 0.6686 -0.4455 -0.0178 41PRO O 2447 3.756 6.114 1.405 0.2981 0.2085 0.5461 42GLY N 2448 3.827 5.902 1.402 -0.1140 0.1162 -0.2757 42GLY HN 2449 3.784 5.813 1.394 -0.4636 0.0893 1.4571 42GLY CA 2450 3.977 5.910 1.392 0.1909 -0.5695 -0.6620 42GLY HA1 2451 4.022 5.988 1.333 1.7546 -2.0409 -1.5208 42GLY HA2 2452 4.018 5.820 1.347 2.9921 -0.5247 1.4494 42GLY C 2453 4.042 5.915 1.521 -0.2613 0.8284 0.2297 42GLY O 2454 4.166 5.899 1.528 0.1284 -0.6095 0.0387 43LYS N 2455 3.963 5.928 1.631 0.3996 0.5759 0.0394 43LYS HN 2456 3.864 5.926 1.618 0.3770 -0.6780 0.2300 43LYS CA 2457 4.005 5.946 1.769 -0.4580 0.1541 -0.0213 43LYS HA 2458 4.098 5.894 1.789 -0.6417 -1.0609 -2.0686 43LYS CB 2459 4.037 6.100 1.793 -0.7277 0.4434 0.1143 43LYS HB1 2460 4.131 6.115 1.735 -0.9919 0.0300 -0.4359 43LYS HB2 2461 4.051 6.114 1.902 0.2564 -0.5041 0.1269 43LYS CG 2462 3.924 6.195 1.739 -0.6484 -0.0912 0.5149 43LYS HG1 2463 3.825 6.168 1.780 -1.1861 0.7538 -0.1777 43LYS HG2 2464 3.927 6.169 1.631 -0.7408 1.3286 0.1433 43LYS CD 2465 3.952 6.347 1.749 0.2415 0.3730 -0.3282 43LYS HD1 2466 3.901 6.394 1.663 0.7605 2.6456 0.5468 43LYS HD2 2467 4.058 6.358 1.718 1.2966 -1.1581 2.3320 43LYS CE 2468 3.919 6.409 1.885 -0.2500 0.3070 0.5756 43LYS HE1 2469 3.973 6.352 1.964 -2.2630 -1.3257 0.8596 43LYS HE2 2470 3.812 6.385 1.898 -0.2818 -0.7395 -1.2926 43LYS NZ 2471 3.941 6.556 1.887 0.0494 -0.1999 -0.2908 43LYS HZ1 2472 4.044 6.570 1.893 0.2394 -0.4604 -2.3296 43LYS HZ2 2473 3.897 6.600 1.970 -0.4716 -2.3209 0.6242 43LYS HZ3 2474 3.912 6.601 1.798 -0.1222 -3.8932 -2.2645 43LYS C 2475 3.905 5.891 1.867 -0.5705 -0.0748 -0.0395 43LYS O 2476 3.788 5.889 1.844 0.3397 -0.2303 0.2993 44GLU N 2477 3.960 5.856 1.982 0.4635 -0.0268 -0.1081 44GLU HN 2478 4.059 5.850 1.989 0.3066 -1.8487 1.4936 44GLU CA 2479 3.889 5.828 2.114 -0.1897 0.0734 0.2472 44GLU HA 2480 3.820 5.750 2.087 -0.3043 -0.5543 2.2119 44GLU CB 2481 3.975 5.761 2.229 -0.5170 -0.3372 -0.0029 44GLU HB1 2482 3.918 5.763 2.325 -3.4610 0.2691 -1.6565 44GLU HB2 2483 4.068 5.820 2.244 0.8099 -1.7809 -2.0387 44GLU CG 2484 4.011 5.613 2.184 -0.3366 -0.9676 0.1284 44GLU HG1 2485 4.051 5.611 2.080 -1.0035 0.0874 -0.1682 44GLU HG2 2486 3.916 5.557 2.198 -0.1656 -0.4605 4.6276 44GLU CD 2487 4.104 5.541 2.280 -0.1027 -0.3664 -0.4412 44GLU OE1 2488 4.058 5.528 2.399 0.0212 -0.0359 -0.5612 44GLU OE2 2489 4.209 5.495 2.238 0.7187 0.3931 0.5646 44GLU C 2490 3.812 5.948 2.172 0.4094 0.5035 0.3345 44GLU O 2491 3.837 6.066 2.148 0.3205 0.1179 0.1240 45ARG N 2492 3.718 5.912 2.254 -0.0016 -0.4279 0.0925 45ARG HN 2493 3.705 5.814 2.245 1.8859 -0.5998 -1.4287 45ARG CA 2494 3.636 5.996 2.348 0.3639 0.3606 0.3390 45ARG HA 2495 3.549 6.032 2.296 -1.3175 -2.7655 0.7826 45ARG CB 2496 3.566 5.905 2.455 -0.3096 -0.2238 -0.2338 45ARG HB1 2497 3.517 5.833 2.385 1.9239 -2.4968 0.3863 45ARG HB2 2498 3.506 5.969 2.523 0.7037 -1.4044 1.8463 45ARG CG 2499 3.661 5.810 2.541 0.5356 -0.0379 0.0171 45ARG HG1 2500 3.745 5.870 2.581 0.5319 -1.3379 2.1009 45ARG HG2 2501 3.702 5.746 2.459 -0.9070 1.5574 -2.0564 45ARG CD 2502 3.586 5.735 2.649 0.3208 0.1551 0.7025 45ARG HD1 2503 3.505 5.668 2.612 0.7161 -0.1827 0.4376 45ARG HD2 2504 3.535 5.804 2.719 0.5251 1.8696 -0.7853 45ARG NE 2505 3.690 5.654 2.708 -0.3118 0.1758 -0.0969 45ARG HE 2506 3.755 5.610 2.647 0.7982 3.4456 -1.4725 45ARG CZ 2507 3.651 5.578 2.810 -0.1638 -0.1343 0.1183 45ARG NH1 2508 3.540 5.595 2.876 -0.6920 0.5067 0.0874 45ARG HH11 2509 3.478 5.673 2.863 -2.2734 -0.9196 -1.5807 45ARG HH12 2510 3.523 5.533 2.953 0.5225 -0.5415 -0.4628 45ARG NH2 2511 3.734 5.489 2.857 -0.6466 -0.0867 -0.2800 45ARG HH21 2512 3.822 5.480 2.809 -1.0236 1.3611 -1.3219 45ARG HH22 2513 3.713 5.459 2.950 1.4857 -3.0979 -0.6155 45ARG C 2514 3.693 6.133 2.401 -1.1329 0.4765 0.2393 45ARG O 2515 3.804 6.149 2.446 0.5592 0.1316 -0.4170 46GLU N 2516 3.608 6.237 2.410 0.5611 -0.6191 0.1476 46GLU HN 2517 3.523 6.227 2.360 1.4319 -3.1945 -0.9720 46GLU CA 2518 3.641 6.370 2.446 0.0557 -0.2072 -0.8993 46GLU HA 2519 3.745 6.382 2.474 -0.0437 1.4215 -1.1359 46GLU CB 2520 3.608 6.473 2.339 -0.2530 -0.1541 -0.3519 46GLU HB1 2521 3.633 6.574 2.375 -1.4632 -0.6834 2.2083 46GLU HB2 2522 3.501 6.479 2.310 -0.2773 -0.2296 -0.2798 46GLU CG 2523 3.687 6.448 2.208 0.1592 0.6558 -0.1219 46GLU HG1 2524 3.640 6.356 2.167 1.4412 -0.7305 1.3905 46GLU HG2 2525 3.792 6.419 2.228 -0.4127 -0.8339 0.9201 46GLU CD 2526 3.687 6.582 2.127 -0.5872 -0.0816 0.5251 46GLU OE1 2527 3.796 6.638 2.100 -0.2246 0.1165 0.0267 46GLU OE2 2528 3.578 6.630 2.085 -0.4663 0.3094 -0.0214 46GLU C 2529 3.567 6.412 2.578 -0.2029 -0.1785 0.5504 46GLU O 2530 3.445 6.394 2.583 -0.3201 -0.2987 -0.2523 47GLY N 2531 3.643 6.466 2.678 0.5598 0.6487 0.2986 47GLY HN 2532 3.741 6.482 2.667 0.2679 1.5286 -1.2818 47GLY CA 2533 3.573 6.493 2.805 0.5872 1.0978 0.3754 47GLY HA1 2534 3.652 6.476 2.878 1.9529 -1.8002 -1.6164 47GLY HA2 2535 3.494 6.425 2.829 2.2151 -1.0354 -0.0342 47GLY C 2536 3.527 6.633 2.809 -0.3002 0.2108 -0.2344 47GLY O 2537 3.589 6.718 2.876 -0.4286 0.3772 0.2498 48VAL N 2538 3.431 6.668 2.728 0.2693 0.2890 0.8768 48VAL HN 2539 3.385 6.604 2.667 -1.7100 0.6394 1.9177 48VAL CA 2540 3.389 6.805 2.692 -0.1931 0.1838 0.3852 48VAL HA 2541 3.484 6.851 2.667 -1.3259 1.7602 -1.2602 48VAL CB 2542 3.292 6.810 2.576 -0.6290 -0.8156 1.0485 48VAL HB 2543 3.249 6.911 2.562 0.2937 -0.3120 1.7427 48VAL CG1 2544 3.378 6.774 2.448 0.1531 -0.1639 -0.7323 48VAL HG11 2545 3.324 6.791 2.353 0.2501 2.2211 -0.4055 48VAL HG12 2546 3.427 6.674 2.455 1.7771 0.7000 0.9073 48VAL HG13 2547 3.463 6.845 2.439 0.5552 -0.5430 -0.0248 48VAL CG2 2548 3.171 6.711 2.583 0.3556 -0.6043 0.5276 48VAL HG21 2549 3.126 6.732 2.682 1.1376 -1.2883 1.0366 48VAL HG22 2550 3.216 6.609 2.582 0.8987 -0.4251 -1.9065 48VAL HG23 2551 3.093 6.728 2.506 -1.2139 -0.2902 2.1387 48VAL C 2552 3.339 6.883 2.815 0.0408 -0.1924 0.7411 48VAL O 2553 3.361 7.005 2.824 -0.1089 0.1129 0.2944 49ALA N 2554 3.262 6.819 2.900 -0.9617 -0.2579 -0.0476 49ALA HN 2555 3.235 6.723 2.886 -0.4869 -0.4485 0.3398 49ALA CA 2556 3.204 6.881 3.013 -0.2324 -0.0959 0.0517 49ALA HA 2557 3.279 6.950 3.048 1.3390 -1.1169 -1.1485 49ALA CB 2558 3.068 6.956 2.983 -0.1054 -0.4597 0.4113 49ALA HB1 2559 3.083 7.020 2.893 -2.9556 0.9986 0.8514 49ALA HB2 2560 3.046 7.027 3.066 0.9582 0.6531 -0.2149 49ALA HB3 2561 2.986 6.884 2.964 -0.8384 0.3207 0.5760 49ALA C 2562 3.185 6.782 3.134 -0.1337 0.3234 -0.2004 49ALA O 2563 3.110 6.682 3.120 -0.8315 -0.3809 -0.4217 50LEU N 2564 3.233 6.815 3.257 -0.5232 -0.1312 -0.1661 50LEU HN 2565 3.282 6.901 3.267 1.5950 -0.9927 -2.0725 50LEU CA 2566 3.206 6.726 3.363 0.3375 -0.4882 -0.6773 50LEU HA 2567 3.120 6.662 3.350 -0.4311 0.3849 -0.0437 50LEU CB 2568 3.328 6.644 3.389 -0.2392 -0.3656 0.1700 50LEU HB1 2569 3.290 6.571 3.463 -2.2106 -0.5623 -0.9595 50LEU HB2 2570 3.409 6.706 3.434 1.3718 -1.4817 -1.0544 50LEU CG 2571 3.395 6.565 3.281 -0.0245 0.1368 0.1098 50LEU HG 2572 3.427 6.629 3.196 0.3792 -0.6403 -0.3286 50LEU CD1 2573 3.529 6.510 3.344 0.3034 0.0667 -0.5218 50LEU HD11 2574 3.498 6.437 3.421 -1.9018 1.6010 0.1660 50LEU HD12 2575 3.598 6.584 3.390 -0.2410 -0.5423 1.3403 50LEU HD13 2576 3.584 6.456 3.265 1.7868 0.9092 -0.0971 50LEU CD2 2577 3.301 6.447 3.234 0.4213 0.2100 0.3152 50LEU HD21 2578 3.354 6.374 3.169 0.2955 0.1151 0.3187 50LEU HD22 2579 3.205 6.483 3.191 0.6506 2.2695 1.4037 50LEU HD23 2580 3.263 6.387 3.319 2.0792 -2.1455 -0.5019 50LEU C 2581 3.181 6.818 3.491 -0.2711 -0.5065 -0.4153 50LEU O 2582 3.245 6.921 3.517 0.1555 0.3073 -0.3907 51MET N 2583 3.089 6.782 3.588 -0.0078 0.2959 0.6410 51MET HN 2584 3.030 6.702 3.582 -0.0448 0.4709 -2.6925 51MET CA 2585 3.080 6.843 3.717 0.2531 0.1747 0.1730 51MET HA 2586 3.087 6.950 3.704 -1.2765 0.2014 -0.6929 51MET CB 2587 2.951 6.821 3.803 0.4648 0.1026 -0.0713 51MET HB1 2588 2.963 6.873 3.901 1.1698 -1.7784 0.8857 51MET HB2 2589 2.930 6.714 3.825 3.0797 -0.4267 0.1927 51MET CG 2590 2.818 6.871 3.738 0.5681 -1.0745 0.5371 51MET HG1 2591 2.740 6.833 3.808 -1.0065 -0.5237 -0.8599 51MET HG2 2592 2.811 6.843 3.631 -1.6000 2.3534 -0.3819 51MET SD 2593 2.793 7.055 3.734 0.1478 -0.0640 -0.1001 51MET CE 2594 2.620 7.059 3.686 0.9007 -0.3081 0.6813 51MET HE1 2595 2.550 7.048 3.771 -1.3154 1.8827 -0.7256 51MET HE2 2596 2.596 6.976 3.617 1.7233 0.1931 -0.2364 51MET HE3 2597 2.589 7.149 3.630 -0.3323 0.7069 2.8578 51MET C 2598 3.208 6.804 3.801 0.3710 0.0241 -0.2749 51MET O 2599 3.243 6.684 3.809 -0.0954 -0.1715 -0.1039 52THR N 2600 3.266 6.898 3.881 0.2857 0.2559 -0.1031 52THR HN 2601 3.248 6.995 3.874 0.0556 0.3271 1.2492 52THR CA 2602 3.357 6.852 3.981 0.1186 -0.6502 -0.5362 52THR HA 2603 3.342 6.750 4.013 1.3575 -0.6200 0.2125 52THR CB 2604 3.513 6.869 3.947 0.5914 -0.4612 -0.3883 52THR HB 2605 3.565 6.771 3.945 1.8534 0.1529 0.4832 52THR OG1 2606 3.591 6.942 4.033 -0.2145 -0.3750 -0.1666 52THR HG1 2607 3.605 6.889 4.112 -0.6696 -0.1013 0.0984 52THR CG2 2608 3.528 6.927 3.810 -0.6226 0.1563 -0.0845 52THR HG21 2609 3.515 7.037 3.819 2.9051 0.5059 2.8107 52THR HG22 2610 3.458 6.877 3.739 -1.6762 -0.7758 1.5591 52THR HG23 2611 3.632 6.910 3.774 -1.0972 0.5117 -1.7446 52THR C 2612 3.323 6.931 4.104 0.1486 0.8911 -0.0219 52THR O 2613 3.282 7.052 4.109 -0.2744 -0.2457 0.1947 53ARG N 2614 3.342 6.869 4.218 -0.1486 0.1788 -0.2405 53ARG HN 2615 3.394 6.784 4.230 -1.3552 -0.3691 1.4104 53ARG CA 2616 3.321 6.942 4.343 -0.4582 0.8243 0.0524 53ARG HA 2617 3.223 6.986 4.344 -1.0764 -0.5044 -0.2626 53ARG CB 2618 3.328 6.834 4.458 -0.1309 0.1489 -1.1047 53ARG HB1 2619 3.405 6.755 4.445 -1.7758 -1.8867 0.8034 53ARG HB2 2620 3.228 6.791 4.440 -0.1162 -0.9621 1.1932 53ARG CG 2621 3.338 6.876 4.604 0.0432 -0.3293 0.0426 53ARG HG1 2622 3.436 6.924 4.625 0.0908 -0.4552 0.1081 53ARG HG2 2623 3.339 6.783 4.664 -1.1331 0.4953 1.4233 53ARG CD 2624 3.220 6.966 4.642 0.0377 -0.7257 0.8827 53ARG HD1 2625 3.122 6.913 4.631 0.6784 -1.7709 0.0740 53ARG HD2 2626 3.202 7.054 4.577 -1.4846 0.3441 2.6197 53ARG NE 2627 3.233 7.022 4.775 -0.0990 -0.4022 0.3855 53ARG HE 2628 3.295 6.987 4.845 -1.0186 -1.4413 0.7088 53ARG CZ 2629 3.142 7.099 4.833 -0.2447 0.3961 -0.6983 53ARG NH1 2630 3.058 7.173 4.767 -0.0302 0.0409 0.0700 53ARG HH11 2631 3.065 7.172 4.667 -0.7693 -2.2366 -0.0363 53ARG HH12 2632 3.000 7.231 4.824 0.1418 0.6769 -0.3935 53ARG NH2 2633 3.160 7.118 4.968 0.1071 -0.4622 0.1272 53ARG HH21 2634 3.094 7.185 5.002 -0.8290 -0.7097 -1.1417 53ARG HH22 2635 3.240 7.088 5.021 0.1760 2.8711 2.2052 53ARG C 2636 3.405 7.060 4.378 0.3393 -0.7172 -0.3503 53ARG O 2637 3.356 7.162 4.425 -0.1520 0.5199 0.5797 54SER N 2638 3.537 7.051 4.353 0.5666 0.3331 0.3753 54SER HN 2639 3.568 6.960 4.326 -0.9772 0.6129 -2.7091 54SER CA 2640 3.641 7.143 4.391 0.6261 -0.5522 0.0880 54SER HA 2641 3.599 7.193 4.477 0.2167 -0.2923 -0.2597 54SER CB 2642 3.773 7.084 4.439 -0.3305 0.1135 -0.3333 54SER HB1 2643 3.755 7.019 4.528 1.8337 -0.9301 -0.5926 54SER HB2 2644 3.849 7.155 4.478 -0.2713 -0.6678 1.0306 54SER OG 2645 3.835 7.002 4.339 -0.2603 0.9020 0.2720 54SER HG1 2646 3.770 6.935 4.319 0.5616 0.3195 -0.5320 54SER C 2647 3.678 7.243 4.281 0.4811 0.4087 0.0871 54SER O 2648 3.729 7.354 4.309 0.4929 -0.5150 -0.1167 55ARG N 2649 3.656 7.211 4.149 -0.0344 -1.0760 0.2550 55ARG HN 2650 3.624 7.120 4.124 -2.1706 0.1042 -1.7222 55ARG CA 2651 3.674 7.308 4.044 -0.4426 -0.6733 0.2941 55ARG HA 2652 3.740 7.387 4.078 -0.0417 -0.2372 -1.3808 55ARG CB 2653 3.748 7.236 3.933 -0.2242 0.2752 0.2945 55ARG HB1 2654 3.745 7.314 3.854 -1.3395 3.2018 2.9605 55ARG HB2 2655 3.690 7.151 3.893 0.1672 1.7312 -3.9119 55ARG CG 2656 3.895 7.194 3.973 0.0281 0.5474 0.4432 55ARG HG1 2657 3.887 7.150 4.075 0.7829 0.3602 0.4329 55ARG HG2 2658 3.957 7.286 3.976 -0.1601 0.7067 -0.3202 55ARG CD 2659 3.951 7.091 3.872 0.3783 -0.1204 -0.1805 55ARG HD1 2660 3.887 7.001 3.879 1.1008 -0.5318 3.1238 55ARG HD2 2661 4.059 7.071 3.893 0.8398 -0.2097 -2.4066 55ARG NE 2662 3.956 7.149 3.737 0.1020 -0.0505 0.0119 55ARG HE 2663 3.960 7.248 3.722 -1.9558 -0.0779 -0.9956 55ARG CZ 2664 3.944 7.077 3.628 0.1622 -0.2979 0.0302 55ARG NH1 2665 3.923 6.946 3.636 0.1159 0.0668 -0.3820 55ARG HH11 2666 3.926 6.905 3.727 -1.5151 0.2778 -0.2102 55ARG HH12 2667 3.948 6.891 3.556 0.4230 -1.2265 0.5865 55ARG NH2 2668 3.944 7.132 3.506 0.0682 0.2214 0.3615 55ARG HH21 2669 3.956 7.230 3.490 -1.3846 0.4843 0.7276 55ARG HH22 2670 3.916 7.084 3.424 0.2889 0.6570 0.0263 55ARG C 2671 3.544 7.362 3.991 0.2145 0.4785 0.4060 55ARG O 2672 3.548 7.451 3.909 1.2348 0.1448 -0.1999 56GLY N 2673 3.428 7.309 4.035 -0.2708 0.3391 -0.2152 56GLY HN 2674 3.440 7.228 4.093 5.7044 1.8005 1.2194 56GLY CA 2675 3.298 7.355 3.990 -0.3795 0.3639 0.2895 56GLY HA1 2676 3.283 7.459 3.966 -3.0695 0.5958 2.5409 56GLY HA2 2677 3.230 7.331 4.070 -1.2739 3.5166 0.5985 56GLY C 2678 3.254 7.279 3.872 0.0502 0.5678 0.1185 56GLY O 2679 3.172 7.182 3.883 -0.2386 -0.4635 -0.2384 57THR N 2680 3.301 7.323 3.754 0.4188 -0.0275 -0.5027 57THR HN 2681 3.363 7.401 3.748 -1.1599 1.3115 -0.1182 57THR CA 2682 3.282 7.254 3.622 -0.7635 -0.6929 0.0227 57THR HA 2683 3.239 7.155 3.633 -1.7049 -0.1267 1.9006 57THR CB 2684 3.183 7.318 3.528 0.2801 -0.3957 0.6510 57THR HB 2685 3.178 7.273 3.426 0.3153 0.0171 0.4625 57THR OG1 2686 3.206 7.461 3.513 -0.7264 0.2022 -0.4155 57THR HG1 2687 3.121 7.496 3.484 -1.1564 -0.0623 0.4664 57THR CG2 2688 3.050 7.303 3.585 -0.5797 -0.4573 0.4762 57THR HG21 2689 3.023 7.199 3.612 -0.2967 -0.3542 1.1723 57THR HG22 2690 2.970 7.337 3.516 0.6921 -3.2199 -2.6597 57THR HG23 2691 3.040 7.361 3.679 1.9585 0.3324 0.3425 57THR C 2692 3.414 7.228 3.561 -0.0099 0.0005 0.1142 57THR O 2693 3.511 7.295 3.594 -0.7238 0.3902 0.5400 58SER N 2694 3.431 7.121 3.478 1.1450 0.0048 0.6731 58SER HN 2695 3.347 7.071 3.461 -0.3776 1.4482 3.2405 58SER CA 2696 3.549 7.103 3.398 0.0993 0.2641 0.0568 58SER HA 2697 3.624 7.179 3.415 3.2220 -2.1450 -1.6592 58SER CB 2698 3.632 6.970 3.417 0.2483 -0.0887 0.5441 58SER HB1 2699 3.574 6.881 3.384 1.6682 -1.1092 0.7010 58SER HB2 2700 3.658 6.955 3.524 0.6424 2.9565 0.9530 58SER OG 2701 3.758 6.964 3.349 -0.0158 -0.5415 0.2727 58SER HG1 2702 3.737 6.908 3.274 -1.9292 -1.8577 1.7193 58SER C 2703 3.509 7.111 3.250 -0.0845 0.2729 0.7234 58SER O 2704 3.416 7.032 3.204 -0.4481 -0.2220 -0.0745 59TYR N 2705 3.571 7.203 3.173 0.4729 -0.4031 -0.3202 59TYR HN 2706 3.643 7.257 3.216 -0.7574 0.5638 0.6144 59TYR CA 2707 3.567 7.199 3.034 -0.0747 0.5246 0.4471 59TYR HA 2708 3.488 7.130 3.011 0.8831 -0.8097 1.0738 59TYR CB 2709 3.512 7.333 2.968 0.3271 -0.0500 0.9533 59TYR HB1 2710 3.502 7.324 2.858 1.5488 0.7310 0.7509 59TYR HB2 2711 3.586 7.412 2.994 3.3974 -1.7441 -1.9344 59TYR CG 2712 3.368 7.364 3.016 0.5315 -0.1612 0.3539 59TYR CD1 2713 3.346 7.449 3.119 0.2572 -0.0976 0.1438 59TYR HD1 2714 3.432 7.497 3.164 0.2144 -1.3444 1.6449 59TYR CE1 2715 3.220 7.477 3.169 -0.1897 -0.3355 -0.4335 59TYR HE1 2716 3.206 7.533 3.260 -1.3169 -0.9073 -0.2367 59TYR CZ 2717 3.108 7.416 3.109 -0.0702 -0.3737 -0.3448 59TYR OH 2718 2.978 7.428 3.160 0.1986 -0.6044 0.1841 59TYR HH 2719 2.985 7.495 3.228 0.7938 0.7650 -1.1547 59TYR CD2 2720 3.252 7.316 2.951 0.4638 0.4534 -0.0585 59TYR HD2 2721 3.252 7.258 2.859 -1.4464 -0.9164 0.7205 59TYR CE2 2722 3.121 7.336 2.996 -0.4413 0.7739 0.1264 59TYR HE2 2723 3.039 7.283 2.951 -1.0398 0.5386 1.4459 59TYR C 2724 3.696 7.173 2.955 -0.4276 -0.1944 -0.5850 59TYR O 2725 3.804 7.227 2.993 0.2306 0.2530 -0.1545 60ALA N 2726 3.688 7.093 2.855 -0.2055 0.8811 -0.0563 60ALA HN 2727 3.606 7.036 2.846 0.2258 0.5155 -2.7487 60ALA CA 2728 3.793 7.068 2.758 -0.3623 0.3003 -0.0591 60ALA HA 2729 3.875 7.038 2.822 0.1683 3.2237 0.7814 60ALA CB 2730 3.763 6.947 2.665 -0.3359 -0.7882 0.5602 60ALA HB1 2731 3.702 6.978 2.577 1.1977 -0.1838 -0.3213 60ALA HB2 2732 3.711 6.857 2.705 -1.7779 0.2632 1.1335 60ALA HB3 2733 3.851 6.901 2.616 0.3802 1.5684 -0.4805 60ALA C 2734 3.838 7.188 2.674 0.3564 -0.4155 0.4287 60ALA O 2735 3.757 7.273 2.645 -0.1134 -0.4232 -0.2514 61ASP N 2736 3.966 7.198 2.636 0.0232 0.0579 -0.0273 61ASP HN 2737 4.028 7.127 2.669 0.6456 0.4677 -0.3014 61ASP CA 2738 4.030 7.307 2.568 -0.1604 0.1483 0.6098 61ASP HA 2739 4.027 7.388 2.639 -2.0569 -1.3423 2.3461 61ASP CB 2740 4.178 7.279 2.545 -0.2997 0.2314 0.6616 61ASP HB1 2741 4.221 7.352 2.473 1.5555 -0.9966 0.4560 61ASP HB2 2742 4.201 7.172 2.526 1.5373 0.4150 1.6454 61ASP CG 2743 4.252 7.299 2.680 -1.2696 -0.3008 1.0930 61ASP OD1 2744 4.189 7.279 2.783 -0.4906 -0.3551 0.4060 61ASP OD2 2745 4.372 7.338 2.674 0.1282 -0.9069 0.4064 61ASP C 2746 3.966 7.367 2.443 -0.4582 -0.3909 0.8134 61ASP O 2747 3.950 7.488 2.424 -0.0712 0.2759 -0.3040 62SER N 2748 3.924 7.280 2.347 -1.1161 0.6375 0.4344 62SER HN 2749 3.956 7.185 2.342 -0.4136 0.9220 -1.1970 62SER CA 2750 3.858 7.335 2.228 -0.3048 0.2628 0.1464 62SER HA 2751 3.922 7.409 2.182 -0.0584 -0.8008 -1.3022 62SER CB 2752 3.837 7.216 2.127 -0.1835 -0.3397 -0.4150 62SER HB1 2753 3.751 7.151 2.154 -0.1172 -0.4320 -0.4279 62SER HB2 2754 3.928 7.153 2.129 -0.9574 -1.4803 -0.2301 62SER OG 2755 3.828 7.252 1.990 -0.1561 -0.0922 0.2493 62SER HG1 2756 3.908 7.227 1.944 -0.1130 0.9171 -0.2513 62SER C 2757 3.715 7.393 2.247 0.1160 -0.1188 -0.3776 62SER O 2758 3.671 7.501 2.195 -0.0247 -0.0974 -0.3741 63VAL N 2759 3.630 7.327 2.326 -0.2925 -0.0173 -0.3119 63VAL HN 2760 3.653 7.238 2.366 -3.1728 -0.9935 -0.5711 63VAL CA 2761 3.487 7.361 2.339 0.2003 -0.4342 0.2265 63VAL HA 2762 3.448 7.413 2.253 -2.6789 -1.8298 0.5607 63VAL CB 2763 3.401 7.232 2.346 0.1881 0.6164 -0.2745 63VAL HB 2764 3.297 7.242 2.385 0.5760 -0.0728 0.9945 63VAL CG1 2765 3.397 7.168 2.212 -0.8042 0.1775 0.6879 63VAL HG11 2766 3.345 7.241 2.147 0.7030 1.8918 1.3434 63VAL HG12 2767 3.328 7.081 2.218 -1.9212 1.0747 1.3039 63VAL HG13 2768 3.494 7.134 2.169 -0.7898 0.6798 0.3177 63VAL CG2 2769 3.462 7.137 2.454 0.2446 0.2312 0.0263 63VAL HG21 2770 3.560 7.098 2.420 -0.6826 -1.6426 -0.6763 63VAL HG22 2771 3.402 7.046 2.474 0.4937 0.2563 0.9399 63VAL HG23 2772 3.478 7.197 2.547 1.2051 3.0778 -1.8550 63VAL C 2773 3.456 7.453 2.457 -0.0395 0.1347 -0.0536 63VAL O 2774 3.341 7.481 2.485 -0.2313 -0.1369 0.1384 64LYS N 2775 3.558 7.488 2.539 0.0749 -0.1614 -0.0275 64LYS HN 2776 3.654 7.476 2.516 0.1613 -0.1710 0.3383 64LYS CA 2777 3.539 7.587 2.644 -0.1829 0.4944 0.1654 64LYS HA 2778 3.448 7.561 2.695 1.6834 -1.1963 2.8419 64LYS CB 2779 3.652 7.584 2.753 0.9574 -0.2325 0.4629 64LYS HB1 2780 3.668 7.477 2.779 0.5399 0.4138 3.7353 64LYS HB2 2781 3.610 7.618 2.850 -0.5604 -0.9451 0.0867 64LYS CG 2782 3.790 7.635 2.713 -0.0442 0.5109 0.0906 64LYS HG1 2783 3.797 7.746 2.712 4.2529 0.4027 0.5758 64LYS HG2 2784 3.822 7.590 2.617 -1.8048 2.8236 -1.6950 64LYS CD 2785 3.897 7.601 2.820 -0.1542 -0.4788 0.2545 64LYS HD1 2786 3.988 7.612 2.757 0.4728 0.0293 1.2077 64LYS HD2 2787 3.880 7.496 2.852 0.1329 -0.4650 0.4625 64LYS CE 2788 3.887 7.699 2.940 -1.1527 0.8178 -0.5303 64LYS HE1 2789 3.792 7.680 2.993 -1.0462 0.2317 -0.5409 64LYS HE2 2790 3.901 7.804 2.906 -0.3948 1.0526 0.4462 64LYS NZ 2791 4.006 7.678 3.027 0.2678 0.3603 -0.1071 64LYS HZ1 2792 4.003 7.591 3.083 0.1925 0.0979 -0.5115 64LYS HZ2 2793 4.025 7.767 3.076 2.3514 -0.1915 0.2082 64LYS HZ3 2794 4.091 7.667 2.967 0.0107 1.8524 -0.7748 64LYS C 2795 3.515 7.727 2.590 0.0787 -0.2820 0.4018 64LYS O 2796 3.600 7.777 2.522 -0.0361 -0.3782 0.5221 65GLY N 2797 3.404 7.783 2.619 0.2295 -0.6998 -0.0130 65GLY HN 2798 3.353 7.739 2.693 1.6928 0.2030 1.6072 65GLY CA 2799 3.356 7.923 2.582 -0.6071 0.2682 0.3202 65GLY HA1 2800 3.424 7.952 2.503 -2.3737 -0.7325 -1.6969 65GLY HA2 2801 3.351 7.982 2.672 2.3662 0.0112 0.7497 65GLY C 2802 3.218 7.930 2.513 -0.0742 -0.7179 -1.4593 65GLY O 2803 3.170 8.040 2.482 0.0257 -0.4324 0.2074 66ARG N 2804 3.153 7.817 2.500 0.8314 -0.2911 -0.0327 66ARG HN 2805 3.190 7.733 2.540 1.1386 -1.0751 -1.8630 66ARG CA 2806 3.021 7.815 2.437 -0.5278 0.2545 -0.1623 66ARG HA 2807 2.958 7.883 2.492 -1.5839 -1.9153 1.5086 66ARG CB 2808 3.026 7.845 2.289 0.4218 -0.3399 0.4858 66ARG HB1 2809 3.077 7.941 2.266 -1.6938 1.0417 1.2684 66ARG HB2 2810 2.923 7.855 2.249 1.0409 -1.4876 -1.5456 66ARG CG 2811 3.103 7.731 2.208 0.4960 0.0667 -0.3805 66ARG HG1 2812 3.032 7.646 2.215 -0.8725 1.1404 -0.9242 66ARG HG2 2813 3.199 7.713 2.262 -0.2611 1.7384 1.6503 66ARG CD 2814 3.124 7.763 2.062 0.3539 0.5800 -0.3205 66ARG HD1 2815 3.190 7.851 2.048 1.2752 0.0992 0.8457 66ARG HD2 2816 3.031 7.794 2.009 0.2789 0.9263 0.0136 66ARG NE 2817 3.193 7.645 1.992 0.4337 0.4389 0.2638 66ARG HE 2818 3.291 7.630 2.004 0.5584 0.6781 -0.4112 66ARG CZ 2819 3.130 7.538 1.941 0.3065 0.6739 0.2016 66ARG NH1 2820 3.005 7.541 1.911 -0.2486 0.3125 0.4051 66ARG HH11 2821 2.969 7.473 1.847 1.6571 1.2192 -1.7620 66ARG HH12 2822 2.972 7.635 1.916 -0.3757 0.2530 0.7637 66ARG NH2 2823 3.192 7.435 1.888 0.7994 -0.0299 -0.2598 66ARG HH21 2824 3.289 7.424 1.910 1.0967 3.2100 0.5243 66ARG HH22 2825 3.135 7.383 1.824 0.4651 -3.5587 2.6075 66ARG C 2826 2.959 7.680 2.453 0.8327 0.2478 -0.6467 66ARG O 2827 2.862 7.649 2.393 0.0951 0.1051 0.5757 67PHE N 2828 3.003 7.593 2.544 -0.2735 0.1782 -0.0027 67PHE HN 2829 3.091 7.603 2.590 0.1184 -0.8734 -0.4924 67PHE CA 2830 2.936 7.474 2.591 -0.0670 -0.1820 0.1917 67PHE HA 2831 2.841 7.453 2.542 -0.2992 -0.5908 0.8042 67PHE CB 2832 3.022 7.338 2.585 0.1135 0.5399 -0.3452 67PHE HB1 2833 2.977 7.265 2.656 3.4476 -1.4574 -0.0431 67PHE HB2 2834 3.130 7.355 2.609 0.7697 -1.4692 -1.5694 67PHE CG 2835 3.015 7.268 2.451 0.1363 -0.9058 -0.3616 67PHE CD1 2836 2.973 7.327 2.327 0.0113 0.2136 -0.1908 67PHE HD1 2837 2.944 7.432 2.324 0.4572 0.4161 1.5007 67PHE CE1 2838 2.979 7.251 2.214 -0.3161 0.6373 0.1917 67PHE HE1 2839 2.953 7.290 2.116 -0.0751 -1.9150 -0.9813 67PHE CZ 2840 3.016 7.118 2.220 -0.2713 -0.1307 0.1167 67PHE HZ 2841 3.017 7.053 2.134 1.8404 -0.9026 0.6579 67PHE CD2 2842 3.049 7.134 2.455 -0.1281 -0.4774 -0.2737 67PHE HD2 2843 3.100 7.090 2.540 -0.1632 -3.4732 -1.6600 67PHE CE2 2844 3.048 7.056 2.338 1.0295 -0.3958 -0.0306 67PHE HE2 2845 3.074 6.951 2.338 1.3651 -0.3327 -1.4979 67PHE C 2846 2.901 7.504 2.740 0.2169 -0.0695 0.2383 67PHE O 2847 2.978 7.567 2.816 0.4621 -0.1374 -0.4891 68THR N 2848 2.774 7.475 2.782 -0.0772 0.8411 0.6370 68THR HN 2849 2.710 7.432 2.719 1.9311 -2.9917 0.8849 68THR CA 2850 2.728 7.497 2.922 -0.6037 0.7084 0.4574 68THR HA 2851 2.809 7.528 2.986 0.7406 0.7875 -1.2055 68THR CB 2852 2.624 7.614 2.925 0.5610 -0.1873 -0.6966 68THR HB 2853 2.526 7.593 2.877 0.0825 1.0049 -0.2758 68THR OG1 2854 2.672 7.733 2.856 -0.2620 -0.1639 -0.4182 68THR HG1 2855 2.705 7.703 2.771 1.1580 -2.5268 0.8643 68THR CG2 2856 2.602 7.665 3.066 0.1998 0.0836 -0.7445 68THR HG21 2857 2.591 7.579 3.137 2.8679 1.8286 2.0328 68THR HG22 2858 2.502 7.713 3.071 1.0436 1.8698 -0.2867 68THR HG23 2859 2.691 7.724 3.097 0.0326 0.0832 -0.2463 68THR C 2860 2.659 7.374 2.982 0.5171 -0.6443 1.0962 68THR O 2861 2.561 7.326 2.922 -0.0874 -0.0353 0.2806 69ILE N 2862 2.703 7.317 3.097 0.7340 0.4386 1.0040 69ILE HN 2863 2.798 7.325 3.124 0.3485 0.3313 2.5292 69ILE CA 2864 2.621 7.218 3.171 -0.2507 -0.3460 0.4413 69ILE HA 2865 2.554 7.171 3.101 -0.1079 -0.1601 0.1746 69ILE CB 2866 2.704 7.113 3.232 -0.2760 0.0284 -0.3382 69ILE HB 2867 2.633 7.054 3.293 -1.4550 -0.0750 -1.7569 69ILE CG2 2868 2.753 7.022 3.115 -0.4698 -0.1627 0.2101 69ILE HG21 2869 2.665 6.978 3.062 -0.2032 -1.9877 1.2005 69ILE HG22 2870 2.804 6.934 3.158 -2.1855 0.0063 2.8224 69ILE HG23 2871 2.827 7.076 3.052 -0.5865 0.5120 0.6444 69ILE CG1 2872 2.823 7.151 3.321 -0.9073 -0.2727 -0.1776 69ILE HG11 2873 2.791 7.218 3.403 3.6620 0.8896 0.9081 69ILE HG12 2874 2.902 7.206 3.267 -0.5932 0.5562 1.0885 69ILE CD 2875 2.894 7.029 3.383 -0.1136 -0.4847 -0.0193 69ILE HD1 2876 2.953 6.969 3.310 -1.5045 -2.5500 0.4677 69ILE HD2 2877 2.818 6.961 3.427 -2.0198 0.9314 -0.9662 69ILE HD3 2878 2.960 7.062 3.465 -0.6240 -0.3588 0.3406 69ILE C 2879 2.523 7.282 3.272 0.5485 -0.9183 0.0443 69ILE O 2880 2.554 7.381 3.346 -0.3388 0.6270 0.2473 70SER N 2881 2.405 7.220 3.279 0.7055 0.0717 0.2763 70SER HN 2882 2.376 7.149 3.215 2.8936 -0.7688 0.1409 70SER CA 2883 2.315 7.254 3.383 0.4149 -0.7099 -0.2946 70SER HA 2884 2.369 7.296 3.467 -1.5042 -1.6645 1.5181 70SER CB 2885 2.208 7.363 3.343 -0.2635 0.6114 -0.6150 70SER HB1 2886 2.152 7.310 3.263 3.4385 0.6220 -3.4975 70SER HB2 2887 2.265 7.442 3.290 -0.5512 0.5510 -1.0277 70SER OG 2888 2.127 7.412 3.443 -0.3192 0.2516 -0.3417 70SER HG1 2889 2.178 7.478 3.490 -2.4281 1.5019 0.2924 70SER C 2890 2.249 7.131 3.436 0.0248 0.2101 -0.0665 70SER O 2891 2.244 7.029 3.364 0.4371 -0.7082 -0.5324 71GLN N 2892 2.198 7.130 3.557 0.5325 0.1625 -0.4847 71GLN HN 2893 2.212 7.207 3.618 -0.8264 0.1718 -0.1462 71GLN CA 2894 2.149 7.013 3.625 0.6477 -0.4461 -0.1632 71GLN HA 2895 2.102 6.952 3.549 -0.5213 -0.5275 0.6023 71GLN CB 2896 2.263 6.935 3.694 -0.5477 0.2855 0.2125 71GLN HB1 2897 2.295 6.997 3.781 -2.8100 1.0744 0.5452 71GLN HB2 2898 2.348 6.928 3.624 -0.1554 -0.1344 0.7197 71GLN CG 2899 2.223 6.792 3.726 0.3586 -0.3793 -0.3709 71GLN HG1 2900 2.187 6.743 3.633 -0.8837 1.3745 -0.8802 71GLN HG2 2901 2.147 6.798 3.806 0.0571 0.1024 -0.6875 71GLN CD 2902 2.333 6.721 3.788 -0.4905 0.0094 0.1113 71GLN OE1 2903 2.453 6.740 3.759 -0.1060 -0.1125 0.2739 71GLN NE2 2904 2.304 6.630 3.879 -0.2334 -0.6830 0.5674 71GLN HE21 2905 2.376 6.588 3.934 -0.3046 -1.4193 0.1121 71GLN HE22 2906 2.211 6.601 3.901 -0.2136 -2.1165 -1.0176 71GLN C 2907 2.031 7.060 3.715 -0.1917 0.3578 -0.8260 71GLN O 2908 2.029 7.171 3.764 0.2572 -0.0149 -0.6194 72ASP N 2909 1.935 6.970 3.733 0.2588 -0.0041 -0.9920 72ASP HN 2910 1.927 6.883 3.685 -0.2244 -1.0308 0.8167 72ASP CA 2911 1.816 6.997 3.822 0.4420 -0.5745 0.1943 72ASP HA 2912 1.845 7.066 3.899 0.9823 0.3962 -0.8433 72ASP CB 2913 1.691 7.043 3.740 -0.3709 0.2266 -0.5291 72ASP HB1 2914 1.656 6.954 3.682 -1.8765 -1.2743 2.4730 72ASP HB2 2915 1.732 7.121 3.672 1.1328 -1.0568 -1.1719 72ASP CG 2916 1.573 7.100 3.818 0.0006 0.5627 0.0571 72ASP OD1 2917 1.474 7.146 3.760 -0.1591 -0.2198 0.1549 72ASP OD2 2918 1.582 7.096 3.945 -0.1673 -0.6278 0.3186 72ASP C 2919 1.779 6.862 3.890 0.6666 0.1059 -1.3199 72ASP O 2920 1.749 6.753 3.835 0.2886 -0.2257 0.0605 73ASN N 2921 1.776 6.854 4.022 -0.2337 0.0900 -0.8375 73ASN HN 2922 1.777 6.935 4.081 -1.5679 1.7662 -2.9556 73ASN CA 2923 1.752 6.735 4.097 1.0787 -0.2447 0.3011 73ASN HA 2924 1.798 6.647 4.055 2.0281 -0.0769 0.9649 73ASN CB 2925 1.805 6.766 4.241 -0.1596 0.1519 0.1601 73ASN HB1 2926 1.752 6.852 4.288 1.9603 0.8635 1.3763 73ASN HB2 2927 1.910 6.797 4.221 -0.1078 -0.6514 -0.9077 73ASN CG 2928 1.805 6.649 4.336 0.2504 -0.8411 -0.0819 73ASN OD1 2929 1.837 6.537 4.299 -0.0670 0.2920 -0.0679 73ASN ND2 2930 1.785 6.684 4.464 0.0346 -0.4612 0.6061 73ASN HD21 2931 1.785 6.603 4.522 0.8059 -1.0353 -0.1666 73ASN HD22 2932 1.727 6.762 4.488 -1.6678 -1.4227 -0.2285 73ASN C 2933 1.604 6.711 4.104 -0.1551 0.7504 -0.2485 73ASN O 2934 1.561 6.599 4.135 -0.0482 -0.5943 -0.3953 74THR N 2935 1.522 6.820 4.086 -0.3923 -0.5284 -0.0064 74THR HN 2936 1.546 6.914 4.065 -1.3979 0.1445 1.6354 74THR CA 2937 1.379 6.806 4.103 0.6421 0.6084 0.2075 74THR HA 2938 1.365 6.742 4.189 -0.0900 0.2876 -0.1422 74THR CB 2939 1.297 6.938 4.111 -0.5231 0.2584 -0.7103 74THR HB 2940 1.189 6.914 4.123 -0.2725 -1.7369 -1.9490 74THR OG1 2941 1.307 7.020 3.994 0.2114 0.0577 0.4725 74THR HG1 2942 1.400 7.046 3.990 -0.0459 0.9364 -0.0430 74THR CG2 2943 1.336 7.023 4.226 -0.5316 -0.1860 -0.1449 74THR HG21 2944 1.275 7.115 4.241 -0.3902 -0.1865 0.4685 74THR HG22 2945 1.442 7.053 4.217 -0.5314 -0.1875 -0.1467 74THR HG23 2946 1.329 6.964 4.320 -0.1714 0.3813 0.2517 74THR C 2947 1.324 6.713 3.992 0.1139 -0.4570 0.2112 74THR O 2948 1.237 6.634 4.010 -0.2494 0.4485 0.1205 75LYS N 2949 1.386 6.713 3.872 -0.2305 -0.0395 0.3015 75LYS HN 2950 1.470 6.766 3.863 -0.0961 -0.1295 0.9812 75LYS CA 2951 1.341 6.623 3.764 -0.1425 -0.7555 -0.6013 75LYS HA 2952 1.251 6.565 3.778 -1.3017 0.6034 -2.0333 75LYS CB 2953 1.314 6.714 3.635 0.8371 0.0351 0.3464 75LYS HB1 2954 1.272 6.655 3.552 1.1989 0.9588 -0.5121 75LYS HB2 2955 1.418 6.734 3.601 0.3553 0.3619 -0.9979 75LYS CG 2956 1.247 6.857 3.642 0.3475 -0.3670 -0.1553 75LYS HG1 2957 1.244 6.890 3.536 0.8970 1.9970 0.5182 75LYS HG2 2958 1.315 6.929 3.692 0.6262 -0.9723 0.3492 75LYS CD 2959 1.108 6.864 3.695 -0.4065 0.6319 -0.4115 75LYS HD1 2960 1.095 6.818 3.795 0.4004 -0.1572 -0.6592 75LYS HD2 2961 1.034 6.815 3.627 0.4997 -0.8690 -0.3576 75LYS CE 2962 1.048 7.004 3.694 -0.1680 -0.1740 -0.1360 75LYS HE1 2963 0.941 7.007 3.724 0.7411 2.2413 3.4415 75LYS HE2 2964 1.062 7.045 3.591 1.8890 0.2471 0.2738 75LYS NZ 2965 1.119 7.079 3.796 0.1430 -0.2500 -0.0914 75LYS HZ1 2966 1.050 7.092 3.874 -0.1692 0.4764 -0.4803 75LYS HZ2 2967 1.149 7.173 3.764 0.3089 0.6936 2.5915 75LYS HZ3 2968 1.204 7.029 3.829 0.6397 -0.4660 -1.6339 75LYS C 2969 1.452 6.521 3.737 -0.6161 -0.2416 -0.3245 75LYS O 2970 1.451 6.455 3.635 -0.6004 0.4035 0.1316 76ASN N 2971 1.562 6.505 3.819 0.0957 0.4255 0.3849 76ASN HN 2972 1.560 6.560 3.902 2.0529 2.1714 -0.6340 76ASN CA 2973 1.675 6.411 3.794 -0.0325 0.6251 -0.3811 76ASN HA 2974 1.752 6.449 3.860 0.6494 -0.8579 -0.2752 76ASN CB 2975 1.637 6.255 3.822 0.5811 -0.6934 0.3337 76ASN HB1 2976 1.720 6.183 3.805 -0.4405 -1.6239 -0.9239 76ASN HB2 2977 1.557 6.238 3.747 1.2128 -0.7823 -0.3283 76ASN CG 2978 1.580 6.232 3.957 -1.1593 -0.1288 0.1164 76ASN OD1 2979 1.475 6.168 3.974 0.0805 -0.1984 0.2005 76ASN ND2 2980 1.650 6.283 4.065 -0.6020 0.2418 0.3175 76ASN HD21 2981 1.627 6.259 4.160 0.5006 -3.3293 -0.1436 76ASN HD22 2982 1.737 6.332 4.055 0.8166 -1.8258 1.5506 76ASN C 2983 1.750 6.429 3.657 -0.2225 -0.4439 -0.1768 76ASN O 2984 1.799 6.328 3.606 0.0819 -0.0813 0.7782 77ILE N 2985 1.755 6.551 3.610 0.2084 -0.0235 0.1086 77ILE HN 2986 1.745 6.628 3.673 -0.8435 0.6205 -0.8014 77ILE CA 2987 1.786 6.584 3.469 0.2890 0.4776 -0.7084 77ILE HA 2988 1.821 6.494 3.420 1.1700 -0.1048 0.8981 77ILE CB 2989 1.664 6.656 3.402 0.3660 0.8541 0.5409 77ILE HB 2990 1.578 6.588 3.423 0.8188 0.1013 -0.0092 77ILE CG2 2991 1.640 6.794 3.461 -0.6229 0.5186 -0.2518 77ILE HG21 2992 1.534 6.825 3.444 -1.1188 -0.3965 0.9912 77ILE HG22 2993 1.707 6.871 3.418 -0.8604 0.4846 -0.6859 77ILE HG23 2994 1.647 6.779 3.571 2.6747 0.3652 -0.4119 77ILE CG1 2995 1.669 6.661 3.244 0.3795 -0.1498 0.6585 77ILE HG11 2996 1.692 6.558 3.209 1.0765 -0.0216 0.7238 77ILE HG12 2997 1.751 6.725 3.206 1.0933 -0.6153 1.3722 77ILE CD 2998 1.535 6.705 3.187 0.0431 0.2743 0.5367 77ILE HD1 2999 1.473 6.619 3.153 0.7933 0.8527 -2.5789 77ILE HD2 3000 1.543 6.758 3.090 -0.2691 -1.0344 -0.2321 77ILE HD3 3001 1.471 6.759 3.260 -0.7878 -0.3557 0.2809 77ILE C 3002 1.910 6.673 3.458 0.7244 -0.4368 -0.6644 77ILE O 3003 1.941 6.757 3.538 0.2944 -0.7424 0.3728 78LEU N 3004 1.983 6.641 3.354 0.1170 -0.4800 0.2364 78LEU HN 3005 1.951 6.564 3.300 2.4279 -0.0530 -1.8792 78LEU CA 3006 2.110 6.691 3.330 0.6596 -0.4241 -0.0722 78LEU HA 3007 2.129 6.776 3.394 -0.5139 -1.0921 1.1877 78LEU CB 3008 2.225 6.576 3.335 -0.1049 0.5911 -0.9904 78LEU HB1 3009 2.202 6.506 3.252 -0.6159 2.3589 -2.4278 78LEU HB2 3010 2.223 6.519 3.430 -0.7839 0.4239 -1.0965 78LEU CG 3011 2.370 6.621 3.305 0.0839 0.3787 0.1602 78LEU HG 3012 2.382 6.659 3.202 0.6767 0.1225 0.1307 78LEU CD1 3013 2.427 6.727 3.400 0.5247 -0.2376 -0.1982 78LEU HD11 3014 2.534 6.743 3.373 0.3070 -0.4141 -1.2224 78LEU HD12 3015 2.410 6.697 3.505 1.2658 0.4022 0.1120 78LEU HD13 3016 2.366 6.819 3.390 1.2909 0.2060 -0.9913 78LEU CD2 3017 2.465 6.499 3.310 -0.5021 0.4696 0.3629 78LEU HD21 3018 2.559 6.511 3.252 -0.7558 2.2460 0.2409 78LEU HD22 3019 2.407 6.409 3.279 -1.4456 1.2059 -0.0765 78LEU HD23 3020 2.494 6.484 3.416 -0.0762 1.5758 0.4179 78LEU C 3021 2.113 6.753 3.193 0.7617 -0.2387 0.1709 78LEU O 3022 2.070 6.677 3.102 0.2846 -0.2062 -0.6916 79TYR N 3023 2.151 6.880 3.169 -0.2374 0.6670 -0.2341 79TYR HN 3024 2.184 6.944 3.237 -1.4457 -0.6077 1.6473 79TYR CA 3025 2.142 6.949 3.043 -0.1420 0.0133 -0.5720 79TYR HA 3026 2.088 6.895 2.967 -1.2534 0.9671 -0.4952 79TYR CB 3027 2.061 7.083 3.058 0.5824 -0.7281 -0.4728 79TYR HB1 3028 2.071 7.139 2.962 1.8296 -0.6515 -0.3101 79TYR HB2 3029 2.116 7.142 3.134 -0.6011 -1.8787 1.3262 79TYR CG 3030 1.917 7.064 3.098 -0.4289 0.7937 -0.0354 79TYR CD1 3031 1.887 7.082 3.236 0.4222 0.2644 0.5858 79TYR HD1 3032 1.966 7.096 3.308 1.7592 0.8974 -0.9312 79TYR CE1 3033 1.756 7.079 3.279 0.7836 0.5741 -0.3654 79TYR HE1 3034 1.730 7.113 3.378 -0.8861 0.5592 -0.7719 79TYR CZ 3035 1.651 7.051 3.183 -0.2857 0.5263 0.8471 79TYR OH 3036 1.512 7.066 3.226 0.0551 -0.5858 0.0753 79TYR HH 3037 1.518 7.066 3.322 -1.6921 -1.4078 0.2172 79TYR CD2 3038 1.824 7.037 3.003 0.5609 -0.2667 0.0396 79TYR HD2 3039 1.853 7.021 2.901 -1.5074 1.0484 -0.8048 79TYR CE2 3040 1.687 7.022 3.049 0.9844 0.6932 -0.2108 79TYR HE2 3041 1.609 7.004 2.977 -0.8309 0.9861 1.6053 79TYR C 3042 2.284 6.977 2.998 -0.5197 0.7208 0.5614 79TYR O 3043 2.376 7.004 3.079 -0.1917 -0.3015 0.0483 80LEU N 3044 2.312 6.962 2.864 0.0013 -0.1283 -0.5057 80LEU HN 3045 2.241 6.926 2.804 0.7019 0.2852 -1.6098 80LEU CA 3046 2.421 7.024 2.795 -0.2473 0.1362 0.4703 80LEU HA 3047 2.471 7.087 2.867 -0.5395 -0.4789 1.2251 80LEU CB 3048 2.530 6.920 2.749 -0.9814 0.3475 -0.0580 80LEU HB1 3049 2.488 6.831 2.697 0.3868 -1.0281 1.1147 80LEU HB2 3050 2.580 6.880 2.840 0.4412 -0.8060 -1.3048 80LEU CG 3051 2.632 6.981 2.651 -0.3105 0.1146 -0.2711 80LEU HG 3052 2.597 7.011 2.550 1.1967 3.0822 -0.0344 80LEU CD1 3053 2.712 7.094 2.704 0.5690 0.0422 -0.6659 80LEU HD11 3054 2.641 7.178 2.716 -0.2343 -0.5623 -1.1053 80LEU HD12 3055 2.794 7.131 2.638 2.4334 1.3349 2.1721 80LEU HD13 3056 2.765 7.077 2.800 -0.3742 -0.4155 -0.2139 80LEU CD2 3057 2.734 6.869 2.621 -0.6411 -0.1405 -0.2112 80LEU HD21 3058 2.811 6.857 2.701 1.1053 0.3113 -1.7382 80LEU HD22 3059 2.776 6.884 2.519 -3.2911 -1.6375 -1.6397 80LEU HD23 3060 2.673 6.776 2.625 -2.2386 0.9213 1.1621 80LEU C 3061 2.365 7.109 2.684 -0.1602 -0.0518 0.8125 80LEU O 3062 2.298 7.060 2.590 0.7691 0.1268 -0.0358 81GLN N 3063 2.382 7.239 2.692 -0.0345 -0.5641 -0.2556 81GLN HN 3064 2.443 7.283 2.757 -0.0045 0.3242 -0.8707 81GLN CA 3065 2.343 7.332 2.590 -0.3735 -0.0367 0.4617 81GLN HA 3066 2.280 7.273 2.526 -2.5590 0.6087 1.9076 81GLN CB 3067 2.283 7.459 2.662 0.1902 -0.1268 -0.1195 81GLN HB1 3068 2.337 7.476 2.757 1.2445 -0.5169 -0.6341 81GLN HB2 3069 2.178 7.432 2.687 -0.8471 3.3367 -0.2671 81GLN CG 3070 2.278 7.584 2.568 1.0738 0.0325 0.2768 81GLN HG1 3071 2.220 7.551 2.480 -0.1074 -0.6729 1.2826 81GLN HG2 3072 2.378 7.622 2.538 1.2477 0.6057 1.4933 81GLN CD 3073 2.208 7.698 2.637 0.0680 0.1116 -0.1578 81GLN OE1 3074 2.273 7.784 2.698 -0.2228 -0.6810 0.0898 81GLN NE2 3075 2.070 7.713 2.621 0.5087 -0.0516 -0.0187 81GLN HE21 3076 2.020 7.647 2.565 -0.2848 -0.4850 1.1551 81GLN HE22 3077 2.029 7.785 2.678 -2.5676 -1.8286 0.2588 81GLN C 3078 2.468 7.382 2.510 -0.5377 -0.1318 -0.2496 81GLN O 3079 2.569 7.424 2.566 0.2947 -0.1070 0.0347 82MET N 3080 2.462 7.390 2.379 -0.1065 -0.3715 -0.1091 82MET HN 3081 2.385 7.346 2.333 -0.7131 0.0700 0.4608 82MET CA 3082 2.575 7.436 2.296 1.3015 0.0896 -0.6101 82MET HA 3083 2.660 7.460 2.357 1.7628 1.6841 -1.8149 82MET CB 3084 2.620 7.335 2.190 -0.0434 0.4109 0.3042 82MET HB1 3085 2.706 7.378 2.134 0.7093 -0.9239 0.3881 82MET HB2 3086 2.548 7.313 2.109 1.7390 -0.7259 -1.0266 82MET CG 3087 2.657 7.198 2.259 -0.3705 0.8657 -0.3164 82MET HG1 3088 2.721 7.202 2.349 0.7000 0.0972 -1.0271 82MET HG2 3089 2.723 7.147 2.186 0.3753 3.3965 -1.5426 82MET SD 3090 2.520 7.080 2.294 0.0237 -0.5604 -0.1082 82MET CE 3091 2.481 7.059 2.119 1.0979 -0.5829 0.5171 82MET HE1 3092 2.427 7.148 2.080 1.0586 -0.6290 0.4657 82MET HE2 3093 2.414 6.973 2.094 -1.8615 1.5103 0.7371 82MET HE3 3094 2.572 7.044 2.057 0.3036 1.3440 -1.2319 82MET C 3095 2.532 7.567 2.219 -0.4044 -0.1493 0.3005 82MET O 3096 2.422 7.571 2.167 0.5181 0.1167 -0.2617 83ASN N 3097 2.614 7.676 2.224 0.3962 0.4379 0.3650 83ASN HN 3098 2.704 7.657 2.264 1.3723 -1.1640 -2.3782 83ASN CA 3099 2.581 7.800 2.164 0.6081 0.4843 0.4714 83ASN HA 3100 2.478 7.814 2.136 0.7206 0.9802 0.2933 83ASN CB 3101 2.623 7.925 2.254 -0.4717 0.0734 -0.3397 83ASN HB1 3102 2.601 8.012 2.188 -3.2522 -0.0324 0.3285 83ASN HB2 3103 2.727 7.925 2.293 -0.6711 0.8003 0.2268 83ASN CG 3104 2.532 7.932 2.381 0.4771 -0.4262 0.5827 83ASN OD1 3105 2.456 7.841 2.405 0.7068 -0.0517 -0.0215 83ASN ND2 3106 2.534 8.044 2.451 0.0737 -0.0354 0.1702 83ASN HD21 3107 2.580 8.129 2.425 -0.2896 0.4425 1.0644 83ASN HD22 3108 2.460 8.053 2.517 0.1903 0.8913 0.1951 83ASN C 3109 2.661 7.810 2.035 0.2626 -0.1737 0.7081 83ASN O 3110 2.783 7.795 2.037 0.4587 -0.4493 0.2842 84SER N 3111 2.595 7.842 1.918 -0.2149 -0.1675 0.2529 84SER HN 3112 2.498 7.861 1.930 -0.0394 -0.3873 2.5382 84SER CA 3113 2.656 7.850 1.788 0.0426 0.4407 -0.0646 84SER HA 3114 2.569 7.852 1.723 0.8765 -2.1351 -1.4082 84SER CB 3115 2.735 7.976 1.756 0.2726 0.2268 0.1093 84SER HB1 3116 2.799 7.971 1.665 0.0680 2.6767 -0.2565 84SER HB2 3117 2.815 7.997 1.831 -0.2467 2.4774 0.1099 84SER OG 3118 2.650 8.089 1.732 0.4158 0.5845 -0.1001 84SER HG1 3119 2.709 8.154 1.695 1.7653 0.0059 0.9438 84SER C 3120 2.721 7.724 1.746 0.2982 0.3847 0.1475 84SER O 3121 2.843 7.715 1.755 0.1717 0.0701 -0.4995 85LEU N 3122 2.644 7.618 1.704 0.0338 0.1519 -1.2178 85LEU HN 3123 2.544 7.616 1.699 -0.0288 0.8947 -0.3900 85LEU CA 3124 2.696 7.507 1.639 0.1426 0.8175 0.2857 85LEU HA 3125 2.778 7.471 1.698 0.2590 1.7074 0.6819 85LEU CB 3126 2.581 7.399 1.623 0.1842 -0.3115 -0.1946 85LEU HB1 3127 2.630 7.318 1.566 -1.3622 -1.4323 0.0047 85LEU HB2 3128 2.494 7.439 1.568 -1.2208 -2.3573 0.4327 85LEU CG 3129 2.526 7.335 1.756 0.1871 0.4676 -0.5224 85LEU HG 3130 2.605 7.324 1.833 0.8878 1.4095 -1.0906 85LEU CD1 3131 2.412 7.411 1.820 0.5614 -0.4145 0.5069 85LEU HD11 3132 2.397 7.380 1.926 -0.3247 -1.7625 0.0166 85LEU HD12 3133 2.318 7.381 1.768 -2.1064 1.9725 3.5207 85LEU HD13 3134 2.419 7.521 1.812 -2.0733 -0.2243 -0.3228 85LEU CD2 3135 2.480 7.195 1.732 0.6915 -0.2524 -0.1829 85LEU HD21 3136 2.403 7.168 1.808 1.2593 -0.3203 0.3790 85LEU HD22 3137 2.559 7.119 1.749 1.4707 0.9433 1.9411 85LEU HD23 3138 2.443 7.183 1.628 3.3819 -0.8779 -1.1568 85LEU C 3139 2.747 7.536 1.502 -0.6482 0.1199 -0.2531 85LEU O 3140 2.693 7.616 1.427 -0.5903 -0.1653 -0.3441 86LYS N 3141 2.865 7.478 1.471 -0.1882 0.5234 -0.1010 86LYS HN 3142 2.914 7.425 1.540 -1.2048 -0.6847 -0.2750 86LYS CA 3143 2.932 7.492 1.347 -0.5478 0.0271 -0.1960 86LYS HA 3144 2.867 7.549 1.282 0.1589 0.8299 -0.2214 86LYS CB 3145 3.065 7.574 1.373 -0.1335 0.4849 0.3036 86LYS HB1 3146 3.133 7.584 1.285 1.3055 3.0316 1.5945 86LYS HB2 3147 3.127 7.528 1.454 0.4343 0.5587 -0.0818 86LYS CG 3148 3.039 7.719 1.416 -0.0847 0.1475 -0.5280 86LYS HG1 3149 2.975 7.728 1.507 0.7307 0.0052 0.0674 86LYS HG2 3150 2.968 7.767 1.346 -2.0574 -2.3462 -0.3912 86LYS CD 3151 3.165 7.803 1.440 -0.0282 0.0162 0.8769 86LYS HD1 3152 3.140 7.911 1.428 -0.0508 -0.1065 -0.3182 86LYS HD2 3153 3.223 7.775 1.349 2.1378 2.3577 1.4317 86LYS CE 3154 3.238 7.782 1.574 -0.4330 -0.7006 0.5329 86LYS HE1 3155 3.260 7.673 1.576 -1.5605 -0.9386 0.7340 86LYS HE2 3156 3.173 7.798 1.662 -1.5390 -1.1881 -0.1756 86LYS NZ 3157 3.363 7.864 1.596 -0.3316 0.6759 0.0394 86LYS HZ1 3158 3.418 7.840 1.681 -1.0495 2.9533 1.2137 86LYS HZ2 3159 3.347 7.967 1.592 1.4864 0.9918 0.0495 86LYS HZ3 3160 3.426 7.848 1.514 1.1250 -1.5570 1.4751 86LYS C 3161 2.963 7.350 1.286 -0.5112 1.0639 0.1780 86LYS O 3162 2.958 7.257 1.364 0.0760 0.0751 0.1796 87PRO N 3163 3.000 7.329 1.164 -0.2181 -0.5997 -0.2366 87PRO CD 3164 3.015 7.441 1.070 -0.1705 -0.0495 0.0679 87PRO HD1 3165 3.115 7.489 1.081 0.1490 -0.7718 0.3797 87PRO HD2 3166 2.939 7.521 1.077 -0.5354 -0.4001 0.1248 87PRO CA 3167 3.011 7.195 1.106 -0.1076 -0.1204 -0.1395 87PRO HA 3168 2.909 7.160 1.099 0.2568 -0.9311 -3.9508 87PRO CB 3169 3.066 7.229 0.965 0.2283 0.3176 0.0255 87PRO HB1 3170 3.024 7.156 0.892 0.5715 -1.1650 1.2744 87PRO HB2 3171 3.175 7.243 0.975 0.1101 0.2541 1.5563 87PRO CG 3172 2.999 7.362 0.937 -0.6602 -0.4441 0.0313 87PRO HG1 3173 3.046 7.420 0.854 -2.8224 -0.4253 -1.2476 87PRO HG2 3174 2.890 7.353 0.916 -1.0573 -1.4264 2.2219 87PRO C 3175 3.079 7.084 1.174 -0.2870 0.9472 0.0018 87PRO O 3176 3.025 6.973 1.183 -0.1339 -0.1836 1.0193 88GLU N 3177 3.195 7.105 1.233 0.4133 -0.1136 0.0913 88GLU HN 3178 3.226 7.199 1.242 2.0064 -0.6421 0.5092 88GLU CA 3179 3.277 7.008 1.304 0.5870 0.4314 0.5145 88GLU HA 3180 3.291 6.922 1.240 -0.7410 0.8541 -0.3722 88GLU CB 3181 3.419 7.058 1.315 0.4184 -0.0016 0.4906 88GLU HB1 3182 3.486 6.991 1.374 0.6475 0.9820 1.3908 88GLU HB2 3183 3.420 7.158 1.363 -0.5771 0.6246 -0.7449 88GLU CG 3184 3.501 7.069 1.178 -0.5531 0.3311 -0.4115 88GLU HG1 3185 3.439 7.111 1.096 -1.0540 -0.3814 -0.4112 88GLU HG2 3186 3.535 6.966 1.154 -1.8568 -0.4409 0.9092 88GLU CD 3187 3.624 7.165 1.192 0.1453 0.3165 0.5553 88GLU OE1 3188 3.604 7.284 1.227 0.5072 -0.0563 0.5763 88GLU OE2 3189 3.735 7.116 1.165 0.3031 0.0335 -0.0961 88GLU C 3190 3.223 6.984 1.450 -0.1811 0.5539 0.5353 88GLU O 3191 3.288 6.912 1.526 -0.0708 -0.5587 0.2313 89ASP N 3192 3.107 7.032 1.485 0.1371 -0.8626 0.4840 89ASP HN 3193 3.068 7.097 1.420 -0.4180 -1.1045 0.5694 89ASP CA 3194 3.036 7.016 1.605 0.4857 0.6205 0.2186 89ASP HA 3195 3.102 6.983 1.684 2.2256 1.2468 -0.8984 89ASP CB 3196 2.957 7.135 1.654 0.5840 0.1447 -0.0110 89ASP HB1 3197 2.911 7.108 1.752 -1.3229 -0.0318 -0.9101 89ASP HB2 3198 2.873 7.151 1.583 0.4207 0.4590 0.2492 89ASP CG 3199 3.031 7.260 1.679 -0.5541 -1.1753 0.0293 89ASP OD1 3200 3.151 7.258 1.665 0.2804 -0.1792 0.0422 89ASP OD2 3201 2.967 7.358 1.714 0.9468 -0.0244 -0.6953 89ASP C 3202 2.944 6.893 1.593 -0.5266 -1.1374 -0.6734 89ASP O 3203 2.871 6.847 1.685 -0.2359 -0.4154 0.3104 90THR N 3204 2.937 6.834 1.470 0.2154 -0.6137 -0.8110 90THR HN 3205 2.969 6.892 1.395 -1.2482 0.7469 -0.4422 90THR CA 3206 2.893 6.701 1.429 -0.1311 0.6551 0.2472 90THR HA 3207 2.792 6.684 1.464 0.4934 -3.0525 0.6632 90THR CB 3208 2.900 6.674 1.276 -0.2209 -0.1799 -0.4181 90THR HB 3209 3.000 6.659 1.230 -0.2530 -3.9947 0.4036 90THR OG1 3210 2.819 6.766 1.201 -0.4924 0.0307 -0.8627 90THR HG1 3211 2.887 6.824 1.166 0.4693 -0.8299 -0.4760 90THR CG2 3212 2.850 6.530 1.258 0.7236 -0.4361 0.2519 90THR HG21 3213 2.815 6.510 1.155 -0.0257 -0.1194 0.4386 90THR HG22 3214 2.763 6.502 1.322 1.2500 -0.8076 0.8239 90THR HG23 3215 2.930 6.455 1.276 0.0895 -0.8919 1.3484 90THR C 3216 2.976 6.596 1.500 0.1706 -0.0698 0.0500 90THR O 3217 3.090 6.573 1.473 -0.3827 -0.0306 0.1574 91ALA N 3218 2.920 6.537 1.611 -0.4300 -0.7260 1.0818 91ALA HN 3219 2.825 6.558 1.633 -0.7556 0.2815 -1.0763 91ALA CA 3220 2.980 6.443 1.701 0.0307 -0.1019 0.5755 91ALA HA 3221 3.034 6.372 1.641 -0.1527 -1.4007 1.8657 91ALA CB 3222 3.064 6.509 1.811 -0.3090 0.0379 0.4353 91ALA HB1 3223 3.124 6.435 1.868 -0.1299 -0.0030 0.1954 91ALA HB2 3224 2.999 6.563 1.884 1.9511 1.5537 1.4415 91ALA HB3 3225 3.135 6.579 1.762 -0.1301 0.3016 1.0554 91ALA C 3226 2.870 6.368 1.771 0.9172 0.6280 -0.3926 91ALA O 3227 2.755 6.417 1.763 -0.7700 0.0075 -0.4263 92MET N 3228 2.906 6.252 1.840 -0.1584 -0.0057 -0.4223 92MET HN 3229 3.000 6.218 1.841 0.1463 0.6988 -2.0148 92MET CA 3230 2.807 6.181 1.924 0.1729 0.1362 -0.2955 92MET HA 3231 2.711 6.227 1.908 -1.1658 -2.8433 -1.4435 92MET CB 3232 2.811 6.027 1.889 -0.0021 0.5179 -0.0802 92MET HB1 3233 2.910 5.986 1.917 -0.0409 0.1641 -0.4568 92MET HB2 3234 2.796 6.025 1.779 0.6551 1.8222 -0.2163 92MET CG 3235 2.714 5.941 1.975 0.0867 0.1572 0.4831 92MET HG1 3236 2.685 5.858 1.908 -1.4269 2.4078 -1.8674 92MET HG2 3237 2.611 5.983 1.979 -0.0799 -0.1828 -0.0781 92MET SD 3238 2.769 5.888 2.130 0.0560 -0.1720 0.0246 92MET CE 3239 2.810 5.712 2.097 0.4812 0.0369 0.1036 92MET HE1 3240 2.868 5.656 2.174 0.9601 0.0320 -0.2567 92MET HE2 3241 2.871 5.711 2.004 1.1575 -1.4044 0.5313 92MET HE3 3242 2.719 5.649 2.090 0.0838 0.6755 -0.6273 92MET C 3243 2.830 6.212 2.071 0.1107 0.1525 0.0953 92MET O 3244 2.933 6.197 2.125 -0.4874 0.2336 0.1777 93TYR N 3245 2.722 6.243 2.139 0.4833 0.3513 0.4406 93TYR HN 3246 2.628 6.238 2.107 0.0458 0.6569 1.6332 93TYR CA 3247 2.729 6.295 2.281 0.0702 -0.5552 0.0142 93TYR HA 3248 2.831 6.288 2.315 0.3091 0.8314 -0.3281 93TYR CB 3249 2.662 6.435 2.300 0.6510 0.0752 -0.3762 93TYR HB1 3250 2.670 6.457 2.409 -1.7917 -0.0362 -0.1186 93TYR HB2 3251 2.557 6.418 2.268 1.6430 -2.3436 -2.7892 93TYR CG 3252 2.730 6.547 2.216 -0.4491 0.4848 0.6342 93TYR CD1 3253 2.714 6.547 2.077 -0.0996 0.0931 -0.0578 93TYR HD1 3254 2.655 6.472 2.029 -0.4459 1.2330 -1.4669 93TYR CE1 3255 2.780 6.649 2.002 -0.3391 0.7652 0.2705 93TYR HE1 3256 2.760 6.653 1.896 -2.0059 -0.7173 0.4610 93TYR CZ 3257 2.856 6.746 2.057 -0.2693 0.7320 -0.4042 93TYR OH 3258 2.914 6.849 1.978 0.0872 0.7857 0.1174 93TYR HH 3259 2.877 6.835 1.890 0.1408 0.5997 0.1230 93TYR CD2 3260 2.803 6.643 2.269 -0.0849 -0.5709 -0.3477 93TYR HD2 3261 2.820 6.646 2.376 2.1892 3.5591 -0.6450 93TYR CE2 3262 2.861 6.748 2.190 -0.0564 -0.2581 -0.0945 93TYR HE2 3263 2.918 6.828 2.236 -2.4607 1.0846 0.7036 93TYR C 3264 2.672 6.197 2.372 -0.7734 0.0344 -0.2674 93TYR O 3265 2.564 6.132 2.352 0.2737 -0.0123 -0.6449 94TYR N 3266 2.739 6.170 2.489 -0.3571 0.2822 0.2511 94TYR HN 3267 2.829 6.198 2.520 -0.3492 -3.2302 4.2508 94TYR CA 3268 2.671 6.075 2.591 -0.1588 -0.1284 0.3435 94TYR HA 3269 2.564 6.084 2.586 -0.0735 2.2387 1.5906 94TYR CB 3270 2.716 5.931 2.567 -0.8520 -0.1183 0.0524 94TYR HB1 3271 2.693 5.905 2.462 0.6496 -1.2445 -0.0302 94TYR HB2 3272 2.664 5.862 2.638 2.5174 -0.3597 2.5222 94TYR CG 3273 2.863 5.914 2.578 0.6358 0.0634 0.0538 94TYR CD1 3274 2.960 5.937 2.476 -1.1662 0.1949 -0.3481 94TYR HD1 3275 2.927 5.983 2.384 1.2497 1.5865 -0.6032 94TYR CE1 3276 3.096 5.898 2.493 0.3986 -0.6960 -0.0546 94TYR HE1 3277 3.165 5.925 2.414 -2.1714 0.0852 -2.1582 94TYR CZ 3278 3.137 5.826 2.605 0.0997 0.4519 0.3030 94TYR OH 3279 3.267 5.799 2.637 0.4533 -0.8072 0.0794 94TYR HH 3280 3.268 5.763 2.726 0.5709 0.4518 0.6066 94TYR CD2 3281 2.907 5.838 2.693 0.6235 -0.4631 -0.2778 94TYR HD2 3282 2.837 5.804 2.769 0.8643 -0.4330 -0.0401 94TYR CE2 3283 3.039 5.793 2.705 0.1186 0.6816 0.1598 94TYR HE2 3284 3.067 5.736 2.792 0.9691 1.3319 0.3329 94TYR C 3285 2.694 6.129 2.731 -0.2422 0.0376 -0.0352 94TYR O 3286 2.802 6.184 2.765 0.4025 0.3217 0.1535 95CYS N 3287 2.585 6.124 2.815 -0.1003 0.3522 -0.0915 95CYS HN 3288 2.507 6.070 2.783 0.0661 0.4324 -0.6522 95CYS CA 3289 2.591 6.148 2.959 -0.9115 -0.3330 -0.2470 95CYS HA 3290 2.648 6.238 2.976 0.3580 -1.1262 -0.1756 95CYS CB 3291 2.457 6.188 3.026 0.0059 -0.4275 0.2837 95CYS HB1 3292 2.431 6.288 2.983 2.0784 -0.5011 -1.2830 95CYS HB2 3293 2.466 6.194 3.137 0.4674 0.0578 0.2237 95CYS SG 3294 2.316 6.082 2.978 -0.0616 0.1540 -0.1944 95CYS C 3295 2.660 6.028 3.031 -1.0177 -0.0500 0.3518 95CYS O 3296 2.660 5.913 2.984 -0.5883 -0.3267 0.3219 96ALA N 3297 2.743 6.064 3.136 0.2818 0.1089 0.0228 96ALA HN 3298 2.753 6.162 3.151 -2.5799 1.2629 -3.8576 96ALA CA 3299 2.802 5.971 3.230 0.0145 0.3129 0.2783 96ALA HA 3300 2.756 5.874 3.221 1.2581 -0.4806 1.8248 96ALA CB 3301 2.950 5.962 3.189 -0.1545 0.1008 -0.0002 96ALA HB1 3302 2.969 5.889 3.107 0.4751 -0.9852 1.0746 96ALA HB2 3303 3.024 5.950 3.271 1.6567 0.8467 -1.4546 96ALA HB3 3304 2.981 6.060 3.146 3.0305 -0.6733 0.2503 96ALA C 3305 2.782 6.004 3.372 -0.4969 -0.1235 1.0150 96ALA O 3306 2.772 6.122 3.407 1.0271 0.2833 0.9521 97ALA N 3307 2.779 5.899 3.458 -0.2674 0.0289 -0.1662 97ALA HN 3308 2.795 5.805 3.431 -0.9119 -0.8671 2.2428 97ALA CA 3309 2.759 5.920 3.601 0.1015 -0.8144 -0.2035 97ALA HA 3310 2.788 6.023 3.619 -0.0005 -0.4366 -1.9548 97ALA CB 3311 2.614 5.922 3.651 0.1946 0.2146 -0.0737 97ALA HB1 3312 2.549 5.983 3.585 0.5526 2.4978 1.5672 97ALA HB2 3313 2.600 5.954 3.756 1.7341 0.2357 0.1424 97ALA HB3 3314 2.575 5.818 3.648 0.8410 -0.1124 1.6004 97ALA C 3315 2.855 5.848 3.686 -0.3497 -0.4499 0.5565 97ALA O 3316 2.889 5.732 3.656 -0.2971 -0.4509 -0.0434 98VAL N 3317 2.919 5.908 3.789 -0.1652 -1.0161 0.1043 98VAL HN 3318 2.910 6.007 3.800 1.8142 -0.9439 1.5408 98VAL CA 3319 3.014 5.852 3.890 -0.4562 0.9185 0.9978 98VAL HA 3320 3.013 5.745 3.878 -0.5763 0.9105 1.0774 98VAL CB 3321 3.154 5.908 3.863 -0.5570 0.4406 -0.2921 98VAL HB 3322 3.221 5.881 3.948 -0.3625 -1.4029 -0.9963 98VAL CG1 3323 3.215 5.830 3.746 -0.4000 -0.1489 0.3384 98VAL HG11 3324 3.314 5.872 3.720 -0.7418 0.4569 -0.0191 98VAL HG12 3325 3.149 5.834 3.657 0.3886 1.4555 -0.1968 98VAL HG13 3326 3.221 5.727 3.787 -0.0615 -0.9604 -1.6737 98VAL CG2 3327 3.154 6.060 3.848 0.1689 -0.5791 -0.5320 98VAL HG21 3328 3.109 6.104 3.939 0.2029 -3.3599 0.9202 98VAL HG22 3329 3.097 6.090 3.757 0.0757 -1.0329 -0.6246 98VAL HG23 3330 3.259 6.093 3.833 -0.0469 1.1007 1.2675 98VAL C 3331 2.975 5.884 4.024 0.5222 -0.2894 -0.9084 98VAL O 3332 2.906 5.982 4.055 -0.2749 -0.0856 -0.2177 99PRO N 3333 3.012 5.807 4.127 -0.1136 -0.1332 0.2230 99PRO CD 3334 3.059 5.666 4.118 0.4341 0.3308 0.1150 99PRO HD1 3335 3.169 5.653 4.106 0.1924 -1.1405 -0.8445 99PRO HD2 3336 3.000 5.605 4.046 -0.6502 0.1683 1.1125 99PRO CA 3337 3.000 5.850 4.262 -0.6096 0.7967 0.6854 99PRO HA 3338 2.899 5.881 4.283 -0.2287 1.7518 1.1664 99PRO CB 3339 3.043 5.737 4.353 0.5921 0.3714 0.0549 99PRO HB1 3340 2.996 5.743 4.454 -0.5770 1.1230 -0.5224 99PRO HB2 3341 3.152 5.749 4.375 1.5425 0.1943 -3.9391 99PRO CG 3342 3.026 5.610 4.267 -0.4056 0.0606 0.2207 99PRO HG1 3343 3.100 5.532 4.292 -0.0480 0.0041 -0.9380 99PRO HG2 3344 2.922 5.571 4.273 -0.3303 -0.1959 -0.0978 99PRO C 3345 3.074 5.976 4.310 0.2276 -0.3180 0.4664 99PRO O 3346 3.158 6.031 4.237 0.2871 0.4350 0.4823 100ARG N 3347 3.038 6.020 4.430 -0.5620 -0.2921 -0.8521 100ARG HN 3348 2.961 5.983 4.481 -0.5210 -0.5738 -0.9887 100ARG CA 3349 3.124 6.117 4.503 0.7957 0.7713 -0.3610 100ARG HA 3350 3.222 6.122 4.458 1.1828 1.8889 0.5632 100ARG CB 3351 3.060 6.260 4.498 -0.0026 -0.0441 -0.2595 100ARG HB1 3352 3.083 6.309 4.401 0.8809 -0.9229 -0.5036 100ARG HB2 3353 3.108 6.322 4.578 0.4278 -1.6029 0.7507 100ARG CG 3354 2.903 6.265 4.499 -0.1581 0.4944 0.2123 100ARG HG1 3355 2.856 6.194 4.570 0.9733 0.4897 0.9828 100ARG HG2 3356 2.874 6.211 4.406 1.4093 -1.2643 0.6900 100ARG CD 3357 2.842 6.402 4.518 0.4838 0.0340 0.7879 100ARG HD1 3358 2.740 6.395 4.475 1.3595 0.0270 -1.4107 100ARG HD2 3359 2.893 6.490 4.474 -1.0875 0.7937 0.4169 100ARG NE 3360 2.829 6.420 4.661 -0.2131 0.1876 -0.2996 100ARG HE 3361 2.888 6.369 4.725 -0.2979 1.9832 1.3054 100ARG CZ 3362 2.736 6.497 4.723 0.2695 -0.2286 -0.2451 100ARG NH1 3363 2.652 6.578 4.661 -0.7721 -0.3730 -0.1353 100ARG HH11 3364 2.633 6.559 4.565 -1.3817 0.6310 -0.2359 100ARG HH12 3365 2.606 6.644 4.721 0.0455 -0.5242 0.6892 100ARG NH2 3366 2.728 6.504 4.849 -0.1551 -0.1146 0.4556 100ARG HH21 3367 2.657 6.556 4.896 0.0465 1.3346 -0.7625 100ARG HH22 3368 2.801 6.459 4.901 0.4205 -0.9602 -1.0201 100ARG C 3369 3.142 6.070 4.645 0.8828 0.5295 0.0507 100ARG O 3370 3.047 6.023 4.717 0.5325 -0.2727 -0.2243 101ALA N 3371 3.272 6.075 4.686 0.4991 0.8591 -0.3214 101ALA HN 3372 3.335 6.130 4.633 -0.6894 0.2493 -2.4562 101ALA CA 3373 3.309 6.042 4.820 -0.3406 0.2157 0.3846 101ALA HA 3374 3.312 5.935 4.837 -0.1182 0.4902 2.2304 101ALA CB 3375 3.454 6.079 4.831 -0.0982 -0.1328 0.5240 101ALA HB1 3376 3.459 6.189 4.818 1.3903 -0.1555 0.7376 101ALA HB2 3377 3.516 6.032 4.752 0.4712 1.4616 -0.0228 101ALA HB3 3378 3.509 6.051 4.923 1.9457 -0.5840 -0.7823 101ALA C 3379 3.236 6.106 4.937 0.1079 0.1221 0.1488 101ALA O 3380 3.167 6.208 4.919 -0.4213 -0.1505 -0.2645 102GLY N 3381 3.242 6.042 5.062 0.4255 -0.3683 0.8134 102GLY HN 3382 3.305 5.964 5.065 -0.4319 -1.0975 0.2472 102GLY CA 3383 3.176 6.087 5.182 -0.3616 -0.7993 -0.1218 102GLY HA1 3384 3.224 6.025 5.256 1.1694 0.0159 -0.3996 102GLY HA2 3385 3.069 6.071 5.182 -1.0232 2.6150 1.4804 102GLY C 3386 3.195 6.236 5.216 0.4577 -0.0387 0.0790 102GLY O 3387 3.285 6.303 5.171 0.3031 -0.2075 -0.4891 103ILE N 3388 3.106 6.291 5.308 -0.4620 -0.0196 0.9226 103ILE HN 3389 3.027 6.234 5.326 -2.4345 1.4387 -2.2597 103ILE CA 3390 3.120 6.424 5.362 0.1517 0.3016 0.5823 103ILE HA 3391 3.125 6.486 5.274 -1.4056 -1.8968 -1.1896 103ILE CB 3392 2.994 6.458 5.433 0.7408 0.3752 -1.1371 103ILE HB 3393 2.910 6.463 5.361 0.1783 0.1225 -0.5125 103ILE CG2 3394 2.974 6.361 5.556 -0.2490 0.8148 0.1740 103ILE HG21 3395 2.871 6.388 5.589 -0.4602 -1.7340 1.9541 103ILE HG22 3396 3.052 6.375 5.634 1.3405 -0.2116 -1.1744 103ILE HG23 3397 2.973 6.256 5.519 1.0513 1.8200 -3.0272 103ILE CG1 3398 2.997 6.595 5.497 -0.5296 -0.3318 0.9486 103ILE HG11 3399 3.073 6.599 5.578 1.3998 1.7998 -0.8505 103ILE HG12 3400 2.900 6.605 5.552 -1.8082 0.4831 -1.3276 103ILE CD 3401 3.019 6.717 5.402 0.4319 0.1891 -0.5741 103ILE HD1 3402 2.948 6.716 5.317 0.3595 -2.0864 -0.5427 103ILE HD2 3403 3.125 6.713 5.366 0.8129 1.5686 0.3249 103ILE HD3 3404 3.016 6.807 5.468 1.3977 -0.6640 0.6850 103ILE C 3405 3.256 6.440 5.438 0.8302 -0.0888 0.3757 103ILE O 3406 3.319 6.546 5.432 0.3260 -0.7073 -0.2773 104GLU N 3407 3.299 6.338 5.517 -0.0997 0.1074 0.5766 104GLU HN 3408 3.244 6.256 5.515 1.6128 -1.0947 0.2547 104GLU CA 3409 3.427 6.336 5.602 -0.2643 -0.1713 -0.0150 104GLU HA 3410 3.436 6.430 5.654 -2.0870 -0.2855 0.6064 104GLU CB 3411 3.429 6.216 5.709 0.5997 0.0300 0.3882 104GLU HB1 3412 3.526 6.199 5.761 1.6160 0.4021 -1.3406 104GLU HB2 3413 3.407 6.121 5.654 -0.6936 -0.7772 2.1804 104GLU CG 3414 3.319 6.246 5.818 0.1719 0.4489 0.9482 104GLU HG1 3415 3.220 6.264 5.771 0.1328 0.7433 1.1383 104GLU HG2 3416 3.338 6.342 5.870 -1.1849 0.1899 1.9663 104GLU CD 3417 3.301 6.136 5.928 0.0529 0.2814 -0.3719 104GLU OE1 3418 3.358 6.160 6.038 0.1538 0.3299 0.5880 104GLU OE2 3419 3.238 6.030 5.909 -0.2066 -0.2932 -0.1786 104GLU C 3420 3.545 6.330 5.508 -0.5374 -0.3213 -0.6767 104GLU O 3421 3.654 6.386 5.539 -0.2349 0.1282 -0.0752 105SER N 3422 3.528 6.282 5.380 -0.5564 0.3252 -0.0595 105SER HN 3423 3.436 6.247 5.367 -1.0330 1.2418 0.6960 105SER CA 3424 3.644 6.262 5.288 0.1007 0.4790 -0.2319 105SER HA 3425 3.735 6.251 5.345 0.5174 2.2855 -0.4909 105SER CB 3426 3.628 6.125 5.213 0.1885 0.1292 0.4815 105SER HB1 3427 3.693 6.128 5.123 0.2855 0.8829 0.5707 105SER HB2 3428 3.525 6.118 5.172 0.7100 -0.2586 -0.8167 105SER OG 3429 3.674 6.020 5.299 -0.1358 0.3936 0.7130 105SER HG1 3430 3.603 5.989 5.355 -1.1238 -0.6177 -1.0011 105SER C 3431 3.659 6.376 5.191 0.2705 -0.0483 0.0329 105SER O 3432 3.750 6.370 5.116 0.0443 -0.7963 -0.3906 106GLY N 3433 3.567 6.473 5.191 0.3935 -0.3011 0.8441 106GLY HN 3434 3.501 6.461 5.265 0.7712 -0.3270 1.1833 106GLY CA 3435 3.571 6.602 5.131 0.1174 -0.1816 0.4224 106GLY HA1 3436 3.675 6.625 5.114 0.5807 -2.0972 0.3845 106GLY HA2 3437 3.523 6.683 5.183 -2.4648 -0.3004 -1.5868 106GLY C 3438 3.492 6.608 5.012 0.1951 -0.1415 -0.3039 106GLY O 3439 3.511 6.701 4.927 0.1846 0.9381 -0.1155 107ALA N 3440 3.402 6.509 4.989 0.2760 0.2344 0.2286 107ALA HN 3441 3.400 6.432 5.052 0.2712 -0.0472 -0.1166 107ALA CA 3442 3.297 6.524 4.885 0.4871 0.9654 -0.0125 107ALA HA 3443 3.241 6.432 4.884 -1.4007 2.0120 1.3000 107ALA CB 3444 3.196 6.636 4.915 1.0689 -0.9739 -0.4694 107ALA HB1 3445 3.117 6.638 4.837 0.8518 0.7349 -0.2433 107ALA HB2 3446 3.231 6.742 4.915 -0.8728 -0.2298 -2.6461 107ALA HB3 3447 3.157 6.617 5.017 1.4180 1.6271 0.2264 107ALA C 3448 3.342 6.523 4.743 -0.0813 -0.1168 0.0715 107ALA O 3449 3.259 6.542 4.653 -0.1969 0.1035 0.4423 108TYR N 3450 3.470 6.488 4.719 -0.1333 0.4756 0.2215 108TYR HN 3451 3.528 6.483 4.799 2.5686 0.4528 -1.5920 108TYR CA 3452 3.525 6.466 4.589 -0.2007 -0.9125 -0.3068 108TYR HA 3453 3.530 6.563 4.541 4.7682 -0.1391 1.1981 108TYR CB 3454 3.672 6.419 4.604 -0.3801 -0.8417 -0.3054 108TYR HB1 3455 3.709 6.398 4.502 -0.4577 0.4735 -0.6194 108TYR HB2 3456 3.683 6.327 4.666 -0.0897 0.0801 1.0654 108TYR CG 3457 3.749 6.528 4.681 0.2740 -0.1226 0.2709 108TYR CD1 3458 3.783 6.649 4.614 0.1489 -0.3001 0.6193 108TYR HD1 3459 3.749 6.669 4.513 0.3943 -2.4509 0.0530 108TYR CE1 3460 3.836 6.755 4.688 -0.6277 0.0608 -0.3785 108TYR HE1 3461 3.864 6.841 4.630 3.0762 -1.7498 -1.6576 108TYR CZ 3462 3.873 6.740 4.820 0.4464 0.5469 -0.3411 108TYR OH 3463 3.937 6.842 4.893 -0.3075 -0.3465 0.1243 108TYR HH 3464 3.933 6.812 4.984 0.1599 -1.3859 -0.1704 108TYR CD2 3465 3.792 6.510 4.814 -0.4879 0.1333 -1.2166 108TYR HD2 3466 3.763 6.425 4.874 -0.8317 1.3014 0.3535 108TYR CE2 3467 3.843 6.623 4.886 0.3938 0.3192 0.0983 108TYR HE2 3468 3.878 6.610 4.987 -0.4280 -2.6272 0.0903 108TYR C 3469 3.456 6.370 4.492 -0.3936 0.0694 -0.7585 108TYR O 3470 3.426 6.252 4.529 0.0805 -0.1697 -0.5859 109CYS N 3471 3.437 6.407 4.366 0.2852 0.0622 0.2094 109CYS HN 3472 3.459 6.500 4.337 0.7085 -0.0115 0.2987 109CYS CA 3473 3.382 6.323 4.257 0.1528 -0.1562 -0.0353 109CYS HA 3474 3.296 6.273 4.298 -1.5782 2.8382 0.3140 109CYS CB 3475 3.330 6.408 4.137 -0.6737 -0.0999 -0.1715 109CYS HB1 3476 3.295 6.353 4.047 3.9324 -1.2748 -1.5195 109CYS HB2 3477 3.401 6.484 4.099 -3.2761 2.9574 0.6657 109CYS SG 3478 3.185 6.505 4.203 0.5246 -0.1022 0.1278 109CYS C 3479 3.482 6.220 4.204 -0.4026 -0.0853 0.8779 109CYS O 3480 3.595 6.246 4.161 0.7264 -0.4400 -0.2214 110LYS N 3481 3.443 6.095 4.198 -0.2347 -0.3340 -0.4005 110LYS HN 3482 3.347 6.083 4.219 -0.8015 1.0350 -2.0116 110LYS CA 3483 3.521 5.986 4.166 -0.2343 -0.2070 0.0337 110LYS HA 3484 3.620 5.994 4.210 -0.3146 -1.0611 0.3927 110LYS CB 3485 3.469 5.856 4.228 0.8178 0.3518 0.4569 110LYS HB1 3486 3.544 5.776 4.207 2.1467 1.2652 1.5467 110LYS HB2 3487 3.374 5.832 4.176 0.4830 0.1094 1.1695 110LYS CG 3488 3.439 5.857 4.372 0.2123 0.3105 -0.5777 110LYS HG1 3489 3.418 5.754 4.407 -2.0494 0.9483 0.1526 110LYS HG2 3490 3.345 5.913 4.392 -0.1419 -0.4797 -0.0115 110LYS CD 3491 3.550 5.901 4.471 -0.1873 0.0530 -0.1207 110LYS HD1 3492 3.516 5.876 4.573 2.2794 -0.6848 0.6031 110LYS HD2 3493 3.560 6.011 4.459 1.7532 -0.0667 -0.0073 110LYS CE 3494 3.682 5.828 4.448 -0.0067 0.0050 0.1791 110LYS HE1 3495 3.763 5.880 4.504 0.1729 -0.2983 0.2026 110LYS HE2 3496 3.708 5.841 4.340 0.1020 0.1375 0.2205 110LYS NZ 3497 3.689 5.689 4.497 0.4602 -0.7028 0.7436 110LYS HZ1 3498 3.623 5.634 4.439 -2.1958 2.3415 0.6521 110LYS HZ2 3499 3.660 5.675 4.596 -0.8156 3.1553 1.0711 110LYS HZ3 3500 3.787 5.656 4.485 0.7213 -0.6918 2.5465 110LYS C 3501 3.542 5.969 4.013 -0.2038 -0.7962 0.5168 110LYS O 3502 3.508 5.874 3.947 0.0256 0.3385 0.0958 111TRP N 3503 3.607 6.073 3.950 0.1971 0.6916 0.5775 111TRP HN 3504 3.641 6.152 4.000 -0.3795 1.2042 0.1876 111TRP CA 3505 3.627 6.078 3.802 -0.4714 0.5484 -0.2773 111TRP HA 3506 3.548 6.021 3.756 -0.0430 0.1318 -0.5033 111TRP CB 3507 3.641 6.225 3.749 -0.3741 0.3520 0.3299 111TRP HB1 3508 3.675 6.225 3.643 1.1128 0.2785 0.7796 111TRP HB2 3509 3.718 6.284 3.803 -0.7859 0.1249 1.1777 111TRP CG 3510 3.514 6.298 3.742 -0.4083 0.1054 -0.4403 111TRP CD1 3511 3.468 6.400 3.823 -0.4929 -0.0197 -0.0822 111TRP HD1 3512 3.526 6.452 3.897 1.2343 -1.3683 -0.4411 111TRP NE1 3513 3.340 6.427 3.779 0.2270 -0.3447 0.3358 111TRP HE1 3514 3.284 6.501 3.809 -0.5416 -1.1176 0.8471 111TRP CE2 3515 3.306 6.338 3.674 0.1624 -0.0710 -0.5423 111TRP CD2 3516 3.412 6.256 3.654 -0.6183 -1.3087 -0.4054 111TRP CE3 3517 3.399 6.160 3.555 0.4386 0.1674 0.2038 111TRP HE3 3518 3.477 6.089 3.529 1.2193 0.8998 0.4943 111TRP CZ3 3519 3.283 6.158 3.472 -0.4775 0.1238 -0.7417 111TRP HZ3 3520 3.276 6.087 3.390 0.6349 0.1437 -0.8658 111TRP CZ2 3521 3.188 6.321 3.613 0.1759 -0.2828 0.3037 111TRP HZ2 3522 3.115 6.397 3.632 1.4627 0.5803 2.0521 111TRP CH2 3523 3.172 6.230 3.508 0.2070 -0.3509 -0.8972 111TRP HH2 3524 3.076 6.226 3.457 0.4646 -1.7894 -1.2901 111TRP C 3525 3.751 5.996 3.758 0.3588 -0.7410 -0.2750 111TRP O 3526 3.778 5.996 3.643 -0.1689 0.5433 0.0278 112ASN N 3527 3.821 5.935 3.852 0.5568 0.2332 0.3991 112ASN HN 3528 3.794 5.950 3.947 -0.4978 -0.4220 0.2112 112ASN CA 3529 3.916 5.831 3.826 -0.8813 0.4461 -0.0686 112ASN HA 3530 3.961 5.845 3.729 0.5181 -1.6670 0.1986 112ASN CB 3531 4.035 5.838 3.932 0.2505 -0.3081 0.3212 112ASN HB1 3532 4.094 5.932 3.935 -0.4617 0.1515 2.7891 112ASN HB2 3533 4.109 5.762 3.899 2.2267 1.5873 0.1154 112ASN CG 3534 3.992 5.814 4.071 -0.3034 1.3963 0.4653 112ASN OD1 3535 3.891 5.876 4.114 0.2452 0.5521 -0.3166 112ASN ND2 3536 4.053 5.716 4.148 -0.5207 0.0241 -0.3826 112ASN HD21 3537 3.994 5.684 4.222 0.2756 1.2762 0.8421 112ASN HD22 3538 4.128 5.655 4.124 1.8706 1.3147 3.0324 112ASN C 3539 3.849 5.693 3.820 0.1855 -0.1620 -0.0387 112ASN O 3540 3.910 5.596 3.777 0.2614 -0.0973 -0.1749 113MET N 3541 3.718 5.688 3.857 0.4664 0.0801 -0.3344 113MET HN 3542 3.674 5.763 3.905 -0.9165 -1.5687 1.0967 113MET CA 3543 3.643 5.566 3.856 0.4498 -0.1585 0.5475 113MET HA 3544 3.708 5.485 3.825 -1.7587 -1.1718 -1.8168 113MET CB 3545 3.599 5.530 4.005 -0.2296 1.0336 0.3841 113MET HB1 3546 3.525 5.449 3.991 0.5822 0.3091 0.1732 113MET HB2 3547 3.540 5.616 4.044 -0.0790 0.7118 1.3307 113MET CG 3548 3.714 5.489 4.094 0.6757 -0.0107 0.2980 113MET HG1 3549 3.691 5.476 4.202 1.0462 0.5398 0.4447 113MET HG2 3550 3.765 5.588 4.094 -1.9565 1.4698 1.5860 113MET SD 3551 3.815 5.348 4.038 0.4936 0.4395 -0.2974 113MET CE 3552 3.719 5.219 4.119 -0.1922 -0.4250 0.1451 113MET HE1 3553 3.617 5.216 4.075 -0.8654 -0.9669 1.6836 113MET HE2 3554 3.703 5.244 4.226 -2.1271 -1.6829 0.1970 113MET HE3 3555 3.770 5.122 4.105 -1.2351 -1.0525 0.5878 113MET C 3556 3.526 5.565 3.756 0.0510 0.0413 0.4031 113MET O 3557 3.428 5.503 3.772 0.5757 0.2754 -0.2055 114LYS N 3558 3.547 5.642 3.645 -0.0530 0.5731 0.3168 114LYS HN 3559 3.630 5.698 3.651 0.6931 0.0291 -3.0745 114LYS CA 3560 3.464 5.655 3.528 -0.5424 0.0281 -0.3495 114LYS HA 3561 3.364 5.673 3.563 -0.3106 1.4008 -0.3220 114LYS CB 3562 3.492 5.789 3.458 -0.2749 0.5571 -0.0621 114LYS HB1 3563 3.494 5.863 3.540 -3.7083 -0.8413 1.4965 114LYS HB2 3564 3.408 5.815 3.389 -0.8923 -1.3817 -0.1029 114LYS CG 3565 3.632 5.795 3.386 0.0692 0.5099 -1.0031 114LYS HG1 3566 3.708 5.746 3.449 -1.4648 0.0598 0.5622 114LYS HG2 3567 3.657 5.903 3.396 -0.5221 0.5613 0.0540 114LYS CD 3568 3.625 5.748 3.238 -0.4421 -0.4389 -0.1639 114LYS HD1 3569 3.544 5.806 3.189 -1.4837 -0.6361 1.2372 114LYS HD2 3570 3.592 5.642 3.234 -1.5417 -0.1290 0.2431 114LYS CE 3571 3.754 5.766 3.155 -0.4871 1.1712 -0.8197 114LYS HE1 3572 3.789 5.871 3.164 -2.5926 1.8370 0.4515 114LYS HE2 3573 3.751 5.739 3.048 0.0006 -1.2165 -0.2803 114LYS NZ 3574 3.865 5.677 3.207 -0.1646 0.1139 0.0651 114LYS HZ1 3575 3.889 5.690 3.307 -1.1963 0.5762 0.2738 114LYS HZ2 3576 3.949 5.692 3.147 -0.1220 -0.7935 -0.1092 114LYS HZ3 3577 3.841 5.576 3.205 -1.7247 0.3725 1.9403 114LYS C 3578 3.445 5.535 3.436 0.0655 -0.0715 0.2477 114LYS O 3579 3.339 5.510 3.378 0.5866 -0.2542 0.4748 115ASP N 3580 3.547 5.439 3.429 1.0533 0.6398 -0.4078 115ASP HN 3581 3.635 5.447 3.476 1.4660 3.4190 -1.4729 115ASP CA 3582 3.527 5.326 3.344 0.5156 0.6798 0.7207 115ASP HA 3583 3.478 5.361 3.255 1.2457 3.2717 1.2441 115ASP CB 3584 3.672 5.281 3.307 -0.6417 0.4812 0.7897 115ASP HB1 3585 3.682 5.181 3.259 0.5715 0.8810 0.1542 115ASP HB2 3586 3.719 5.260 3.406 -0.7694 -1.9603 0.3971 115ASP CG 3587 3.756 5.379 3.227 0.8032 0.3365 0.8741 115ASP OD1 3588 3.874 5.411 3.246 -0.6949 0.4400 -0.3813 115ASP OD2 3589 3.693 5.435 3.133 0.0839 0.0321 0.0431 115ASP C 3590 3.449 5.212 3.413 0.3197 -0.7372 0.1146 115ASP O 3591 3.384 5.139 3.347 -0.3244 0.5068 0.5172 116SER N 3592 3.445 5.221 3.547 -0.2418 0.4206 0.4333 116SER HN 3593 3.511 5.278 3.598 1.5753 -0.9037 -0.3258 116SER CA 3594 3.371 5.141 3.634 0.2633 0.2474 0.1895 116SER HA 3595 3.331 5.053 3.587 1.1313 0.7020 -1.4921 116SER CB 3596 3.447 5.099 3.760 0.4585 -0.1110 0.6091 116SER HB1 3597 3.526 5.030 3.722 0.7538 1.0657 -1.0051 116SER HB2 3598 3.380 5.030 3.815 0.4941 -1.6652 -1.1863 116SER OG 3599 3.497 5.204 3.839 -0.6589 -0.0980 -0.2627 116SER HG1 3600 3.578 5.237 3.800 -0.6566 -1.7965 -1.8275 116SER C 3601 3.242 5.208 3.682 -0.6360 -0.0409 -0.1312 116SER O 3602 3.170 5.147 3.759 0.3456 0.0002 0.2637 117GLY N 3603 3.223 5.334 3.639 -0.3670 0.2206 -0.6265 117GLY HN 3604 3.290 5.379 3.581 0.0491 0.9899 0.4243 117GLY CA 3605 3.093 5.410 3.649 -0.0510 -0.2758 0.6088 117GLY HA1 3606 3.121 5.510 3.619 1.6871 -1.2662 -1.3499 117GLY HA2 3607 3.041 5.395 3.743 -1.1753 0.3105 0.1043 117GLY C 3608 2.990 5.375 3.549 -0.4833 0.4424 0.5919 117GLY O 3609 2.997 5.276 3.481 -0.4439 -0.0677 0.0641 118SER N 3610 2.883 5.448 3.537 0.8060 0.2579 0.0420 118SER HN 3611 2.884 5.532 3.590 2.2589 -1.1012 2.3421 118SER CA 3612 2.766 5.428 3.457 0.5046 -0.7496 0.1684 118SER HA 3613 2.765 5.327 3.418 0.9904 -1.1214 1.0882 118SER CB 3614 2.633 5.454 3.533 -0.7167 -0.2843 0.1806 118SER HB1 3615 2.543 5.431 3.473 -0.0733 -3.0543 0.1522 118SER HB2 3616 2.625 5.563 3.555 -2.2561 0.3863 -3.1107 118SER OG 3617 2.624 5.381 3.657 0.3010 0.1080 -0.1868 118SER HG1 3618 2.692 5.418 3.714 -2.4074 -0.2314 3.6583 118SER C 3619 2.768 5.532 3.332 0.0275 -0.1940 -0.2752 118SER O 3620 2.802 5.649 3.350 0.2907 0.2882 -0.0141 119TRP N 3621 2.733 5.484 3.212 0.2301 -0.6527 0.2270 119TRP HN 3622 2.717 5.388 3.191 1.8509 -0.6188 -1.4908 119TRP CA 3623 2.722 5.577 3.097 0.2327 -0.0550 -0.2650 119TRP HA 3624 2.678 5.666 3.141 1.6452 0.0219 1.0711 119TRP CB 3625 2.863 5.600 3.013 0.1485 0.3861 -0.1637 119TRP HB1 3626 2.941 5.628 3.087 2.6746 -0.3416 -2.3799 119TRP HB2 3627 2.843 5.685 2.944 -1.3787 1.5757 1.6570 119TRP CG 3628 2.910 5.474 2.945 0.1645 0.0710 0.0542 119TRP CD1 3629 2.899 5.450 2.812 0.4403 0.1646 0.0904 119TRP HD1 3630 2.850 5.514 2.741 1.6084 1.5822 0.5067 119TRP NE1 3631 2.959 5.326 2.789 -0.6340 0.1095 -0.2270 119TRP HE1 3632 2.954 5.270 2.709 -0.5312 0.6392 -0.6168 119TRP CE2 3633 3.012 5.269 2.904 0.3393 0.3720 -0.1630 119TRP CD2 3634 2.986 5.367 3.006 0.8914 0.0295 -0.5115 119TRP CE3 3635 3.035 5.349 3.138 0.2566 0.5805 0.4409 119TRP HE3 3636 3.009 5.415 3.219 0.8533 2.4148 -0.7915 119TRP CZ3 3637 3.103 5.226 3.158 0.4930 -0.4164 -0.0475 119TRP HZ3 3638 3.155 5.216 3.252 -1.7559 1.7346 1.5552 119TRP CZ2 3639 3.072 5.147 2.932 0.2762 0.4764 0.3626 119TRP HZ2 3640 3.075 5.072 2.855 -1.9838 0.7466 -0.0559 119TRP CH2 3641 3.116 5.124 3.059 -0.4620 0.4178 0.3800 119TRP HH2 3642 3.177 5.038 3.083 0.2272 1.0212 0.8356 119TRP C 3643 2.617 5.535 2.991 0.0490 -0.4540 -0.4613 119TRP O 3644 2.583 5.419 2.978 -0.0520 0.0599 -0.4374 120GLY N 3645 2.555 5.636 2.931 -0.7752 0.4659 -0.5814 120GLY HN 3646 2.589 5.730 2.940 -0.7462 0.3385 0.8356 120GLY CA 3647 2.459 5.619 2.829 -0.0761 -1.1566 0.5337 120GLY HA1 3648 2.428 5.716 2.794 0.6463 -0.9414 0.4690 120GLY HA2 3649 2.377 5.562 2.869 0.3860 -0.0011 3.3732 120GLY C 3650 2.507 5.543 2.696 0.0829 -0.4780 -0.1128 120GLY O 3651 2.627 5.539 2.669 -0.3144 1.1451 0.5735 121GLN N 3652 2.405 5.516 2.605 0.6485 0.2921 0.1761 121GLN HN 3653 2.308 5.534 2.620 0.1066 -0.0096 -2.4871 121GLN CA 3654 2.435 5.481 2.463 0.9326 -0.8987 -0.3909 121GLN HA 3655 2.511 5.405 2.452 1.0582 -0.7612 -0.4757 121GLN CB 3656 2.308 5.425 2.389 0.2676 -0.7197 0.3655 121GLN HB1 3657 2.332 5.393 2.286 -1.2753 -0.3875 -0.1284 121GLN HB2 3658 2.235 5.508 2.379 1.4116 0.4324 1.2572 121GLN CG 3659 2.241 5.300 2.451 0.4131 -0.1240 -1.2747 121GLN HG1 3660 2.166 5.258 2.380 -2.2765 1.3559 0.5080 121GLN HG2 3661 2.183 5.327 2.542 2.4713 -0.8243 0.3218 121GLN CD 3662 2.335 5.188 2.491 0.5510 -0.2542 0.1372 121GLN OE1 3663 2.438 5.160 2.426 0.6480 0.4242 0.0038 121GLN NE2 3664 2.308 5.124 2.606 -0.0763 -0.0441 0.3091 121GLN HE21 3665 2.224 5.146 2.654 -1.2732 -1.0882 -1.1907 121GLN HE22 3666 2.363 5.042 2.623 -1.0143 -0.9218 -0.7443 121GLN C 3667 2.481 5.598 2.382 -0.6792 -0.5640 -0.1944 121GLN O 3668 2.577 5.592 2.302 0.2755 0.3379 -0.7108 122GLY N 3669 2.420 5.718 2.405 0.2126 0.1469 -0.0290 122GLY HN 3670 2.343 5.734 2.467 -0.2598 0.2663 -0.6466 122GLY CA 3671 2.454 5.839 2.341 0.7412 0.3802 -0.0469 122GLY HA1 3672 2.558 5.857 2.317 0.7083 -0.4962 -0.9294 122GLY HA2 3673 2.420 5.910 2.414 1.8995 0.4000 0.4995 122GLY C 3674 2.377 5.862 2.219 1.1844 0.5789 -0.3254 122GLY O 3675 2.302 5.775 2.174 0.0235 -0.4527 -0.0939 123THR N 3676 2.392 5.982 2.159 -0.3026 0.0377 -0.6837 123THR HN 3677 2.445 6.053 2.206 1.0786 -0.8132 -0.9130 123THR CA 3678 2.301 6.032 2.058 -0.0412 -0.5266 0.0574 123THR HA 3679 2.280 5.942 2.002 5.9629 -1.8159 -0.8211 123THR CB 3680 2.178 6.099 2.111 0.2190 -0.1102 -0.2214 123THR HB 3681 2.122 6.020 2.166 2.3941 -0.3487 1.8138 123THR OG1 3682 2.093 6.148 2.010 0.2035 0.1658 -0.2042 123THR HG1 3683 2.006 6.169 2.043 0.8693 0.3891 1.5101 123THR CG2 3684 2.204 6.217 2.200 0.2365 -0.2926 -0.1643 123THR HG21 3685 2.108 6.264 2.231 -0.0054 -0.0565 -1.2299 123THR HG22 3686 2.257 6.303 2.154 1.6390 -0.6675 0.6833 123THR HG23 3687 2.275 6.180 2.278 -0.6558 -2.0521 -0.1617 123THR C 3688 2.369 6.126 1.966 -0.2736 0.2317 0.7422 123THR O 3689 2.460 6.202 2.007 0.4639 -0.3183 0.1903 124GLN N 3690 2.340 6.122 1.832 0.2938 0.4186 -0.3107 124GLN HN 3691 2.256 6.072 1.812 0.9927 -0.9220 -0.0143 124GLN CA 3692 2.403 6.188 1.729 -0.9321 0.1118 0.3990 124GLN HA 3693 2.509 6.177 1.742 -0.9590 1.3746 2.0788 124GLN CB 3694 2.381 6.103 1.599 0.5496 -0.2685 -0.2516 124GLN HB1 3695 2.284 6.129 1.551 -0.0102 -0.1221 0.9404 124GLN HB2 3696 2.380 5.996 1.628 0.6659 -0.0229 0.6886 124GLN CG 3697 2.490 6.126 1.489 -0.8783 -0.2249 0.4044 124GLN HG1 3698 2.475 6.215 1.425 -1.1959 0.1186 0.9527 124GLN HG2 3699 2.472 6.046 1.414 2.0597 0.5725 -1.3192 124GLN CD 3700 2.637 6.119 1.531 0.5889 -0.9626 0.0403 124GLN OE1 3701 2.698 6.013 1.541 -0.2600 0.0939 -0.6290 124GLN NE2 3702 2.701 6.236 1.525 0.0091 0.7738 0.0809 124GLN HE21 3703 2.800 6.227 1.526 -0.1896 -4.0979 -1.2507 124GLN HE22 3704 2.649 6.321 1.535 -1.8547 -0.1330 -1.2942 124GLN C 3705 2.352 6.330 1.712 0.0322 0.3826 0.3651 124GLN O 3706 2.233 6.353 1.687 -0.0132 0.3573 -0.4748 125VAL N 3707 2.442 6.429 1.722 -0.1353 -0.1165 -0.5312 125VAL HN 3708 2.529 6.405 1.765 -0.2935 -2.3152 -1.3137 125VAL CA 3709 2.425 6.563 1.670 0.9311 0.3513 0.0636 125VAL HA 3710 2.319 6.578 1.658 0.9387 1.5954 1.2555 125VAL CB 3711 2.491 6.666 1.764 0.1341 -0.4542 -0.2661 125VAL HB 3712 2.591 6.620 1.777 -1.0040 -2.7795 0.7574 125VAL CG1 3713 2.502 6.813 1.698 0.0693 -0.4050 -0.0847 125VAL HG11 3714 2.563 6.819 1.606 -1.0644 -1.3370 -0.9197 125VAL HG12 3715 2.553 6.883 1.768 -0.0252 0.0421 -0.4602 125VAL HG13 3716 2.402 6.845 1.661 -0.0931 -2.8660 -1.9516 125VAL CG2 3717 2.419 6.677 1.903 -0.1567 0.0468 -0.1488 125VAL HG21 3718 2.326 6.736 1.889 0.5469 0.9523 -1.1895 125VAL HG22 3719 2.481 6.727 1.980 -1.9066 1.7217 0.2524 125VAL HG23 3720 2.387 6.577 1.939 0.1092 -0.3698 -1.0390 125VAL C 3721 2.483 6.576 1.528 -0.3491 -0.3248 -0.6530 125VAL O 3722 2.598 6.534 1.506 -0.0484 -0.3213 -0.1473 126THR N 3723 2.411 6.633 1.436 -0.0693 0.6971 0.7307 126THR HN 3724 2.316 6.661 1.446 -0.3333 0.1502 -0.0726 126THR CA 3725 2.466 6.659 1.305 -0.6927 -0.2276 0.0703 126THR HA 3726 2.572 6.637 1.302 -0.5470 0.5079 -2.2791 126THR CB 3727 2.407 6.585 1.187 -0.0840 -0.1521 -0.5287 126THR HB 3728 2.296 6.583 1.189 -0.0779 -0.2205 0.9187 126THR OG1 3729 2.436 6.448 1.205 -0.2070 -0.0242 0.0274 126THR HG1 3730 2.378 6.418 1.276 -1.7635 -0.1579 -1.2557 126THR CG2 3731 2.454 6.637 1.051 -0.3141 -0.2291 1.0847 126THR HG21 3732 2.563 6.621 1.043 -0.4754 -0.6934 -0.5613 126THR HG22 3733 2.445 6.747 1.046 0.2436 -0.2310 -0.9990 126THR HG23 3734 2.404 6.589 0.963 -0.7934 1.6901 0.2627 126THR C 3735 2.447 6.813 1.279 0.1042 0.2863 0.4491 126THR O 3736 2.333 6.857 1.295 -0.4355 0.4736 -0.6006 127VAL N 3737 2.546 6.889 1.226 0.2177 -0.6921 0.0100 127VAL HN 3738 2.632 6.856 1.189 -0.5796 -2.9118 -0.0178 127VAL CA 3739 2.529 7.031 1.196 0.3422 -0.1951 0.3688 127VAL HA 3740 2.434 7.067 1.232 -0.5322 -1.5133 -0.5392 127VAL CB 3741 2.633 7.110 1.282 -0.0077 0.0260 -0.3059 127VAL HB 3742 2.735 7.104 1.237 0.1447 1.7412 -0.2787 127VAL CG1 3743 2.599 7.259 1.272 0.1545 -0.8221 -0.2017 127VAL HG11 3744 2.684 7.296 1.334 -0.2050 -1.9346 1.0030 127VAL HG12 3745 2.506 7.284 1.329 0.9433 -0.3049 0.9092 127VAL HG13 3746 2.598 7.317 1.178 -0.1089 0.5451 0.6081 127VAL CG2 3747 2.622 7.048 1.424 0.6679 0.0128 0.6522 127VAL HG21 3748 2.516 7.020 1.441 0.4184 -1.4624 -2.5914 127VAL HG22 3749 2.649 7.128 1.496 -0.0373 -0.5903 1.6037 127VAL HG23 3750 2.695 6.964 1.427 2.7871 1.7375 0.2432 127VAL C 3751 2.533 7.055 1.048 0.0773 0.4716 0.1812 127VAL O 3752 2.637 7.045 0.986 -0.5338 0.5516 -0.0094 128SER N 3753 2.415 7.087 0.990 -0.6046 0.4533 0.0120 128SER HN 3754 2.350 7.108 1.062 2.8199 2.3144 2.9087 128SER CA 3755 2.405 7.117 0.851 0.4555 -0.0909 0.1471 128SER HA 3756 2.456 7.036 0.802 0.8274 0.7801 -0.9418 128SER CB 3757 2.250 7.118 0.807 -0.2781 0.3085 -0.2792 128SER HB1 3758 2.197 7.190 0.873 -0.2327 -0.3067 0.4332 128SER HB2 3759 2.213 7.015 0.826 1.6295 -0.3678 0.0073 128SER OG 3760 2.236 7.129 0.664 0.0804 -0.5343 0.1998 128SER HG1 3761 2.225 7.222 0.646 -0.7606 -0.6223 0.2291 128SER C 3762 2.478 7.244 0.808 -0.4602 0.6895 -0.5903 128SER O 3763 2.467 7.341 0.879 0.4268 0.0920 -0.0810 129SER N 3764 2.553 7.246 0.697 0.2242 -0.5783 0.5709 129SER HN 3765 2.562 7.176 0.627 2.9074 -1.7486 1.9392 129SER CA 3766 2.633 7.363 0.657 -0.1378 -1.0280 0.7222 129SER HA 3767 2.687 7.391 0.746 1.0365 -0.8751 -0.0258 129SER CB 3768 2.724 7.315 0.541 -0.3001 -0.0004 0.2657 129SER HB1 3769 2.658 7.282 0.458 -2.1808 -1.7869 2.3292 129SER HB2 3770 2.786 7.233 0.583 -0.6167 0.2836 1.3192 129SER OG 3771 2.819 7.417 0.505 0.3466 0.4359 -0.0002 129SER HG1 3772 2.872 7.384 0.432 0.3833 -2.9426 1.3713 129SER C 3773 2.555 7.484 0.612 -0.9011 0.1008 0.2184 129SER O 3774 2.470 7.476 0.526 -1.0109 -0.5940 0.7423 129SER NT 3775 2.592 7.600 0.660 0.7569 -0.0252 -0.2737 129SER HNT 3776 2.666 7.599 0.727 1.6277 0.0538 -1.2235 129SER CAT 3777 2.532 7.721 0.613 0.1585 -0.4612 -0.4186 129SER HT1 3778 2.456 7.752 0.688 0.7515 0.3969 -0.1482 129SER HT2 3779 2.486 7.724 0.513 -0.3469 1.7313 -0.1759 129SER HT3 3780 2.616 7.794 0.616 2.0776 -2.5536 1.7704 17SER CAY 3781 9.342 5.104 3.938 -0.1947 -0.7185 0.1226 17SER HY1 3782 9.431 5.051 3.978 1.0659 0.0416 -1.5442 17SER HY2 3783 9.270 5.023 3.912 -2.6670 1.6590 -0.9690 17SER HY3 3784 9.298 5.164 4.020 -0.4308 -1.2934 0.4233 17SER CY 3785 9.376 5.194 3.824 -0.0157 -0.0332 0.3551 17SER OY 3786 9.439 5.295 3.840 0.0391 -0.3640 0.1281 17SER N 3787 9.331 5.153 3.705 1.1918 0.2718 -0.5552 17SER HN 3788 9.274 5.073 3.716 0.8008 0.5177 -0.7789 17SER CA 3789 9.346 5.227 3.581 0.9437 -0.1969 -0.1390 17SER HA 3790 9.431 5.294 3.587 0.2745 0.7496 -0.9466 17SER CB 3791 9.377 5.141 3.451 0.4037 -0.3077 -0.0223 17SER HB1 3792 9.387 5.211 3.366 1.1784 -0.9635 -0.4844 17SER HB2 3793 9.289 5.077 3.427 -2.4296 2.7398 1.4304 17SER OG 3794 9.498 5.075 3.472 0.1159 0.2816 0.6420 17SER HG1 3795 9.474 5.011 3.540 0.0741 0.7515 1.0807 17SER C 3796 9.222 5.313 3.546 -0.0863 0.3409 -0.4374 17SER O 3797 9.235 5.420 3.481 0.0637 0.1235 0.4433 18GLU N 3798 9.113 5.269 3.600 0.3622 -0.3083 -0.2099 18GLU HN 3799 9.110 5.183 3.652 2.0059 -0.3481 -0.1332 18GLU CA 3800 8.985 5.339 3.588 0.8675 -0.0566 0.1856 18GLU HA 3801 9.008 5.437 3.549 0.6777 -1.4556 -3.9870 18GLU CB 3802 8.899 5.267 3.477 -0.4738 0.3769 -0.1705 18GLU HB1 3803 8.800 5.316 3.478 0.8910 3.4136 -0.7488 18GLU HB2 3804 8.887 5.159 3.498 -0.2135 -0.1920 -2.6404 18GLU CG 3805 8.964 5.279 3.336 -0.0054 -0.4077 0.0157 18GLU HG1 3806 9.071 5.250 3.335 0.6355 1.3921 3.5213 18GLU HG2 3807 8.963 5.386 3.306 -0.8353 -0.3591 0.1910 18GLU CD 3808 8.890 5.186 3.247 0.7830 -0.9334 0.2445 18GLU OE1 3809 8.780 5.221 3.191 0.3611 -1.1007 -0.0383 18GLU OE2 3810 8.946 5.072 3.230 -0.0753 -0.5047 0.3574 18GLU C 3811 8.912 5.347 3.717 -0.6656 -0.1374 0.4674 18GLU O 3812 8.959 5.299 3.824 -0.3435 0.1975 -0.4045 19CYS N 3813 8.796 5.416 3.711 -0.0318 -0.0037 0.2104 19CYS HN 3814 8.763 5.438 3.620 -1.3822 1.6106 1.0318 19CYS CA 3815 8.709 5.421 3.826 -0.2967 -0.4543 -0.3130 19CYS HA 3816 8.762 5.405 3.918 -1.0161 0.6741 0.3248 19CYS CB 3817 8.636 5.558 3.836 -0.0378 -0.1114 -0.1799 19CYS HB1 3818 8.562 5.556 3.919 -0.5870 -2.2216 -0.6763 19CYS HB2 3819 8.576 5.564 3.742 -1.1261 -1.4943 0.3924 19CYS SG 3820 8.757 5.690 3.863 -0.4267 0.2371 -0.3044 19CYS C 3821 8.614 5.303 3.825 0.2710 0.2983 0.3540 19CYS O 3822 8.600 5.224 3.730 -0.4380 -0.6697 0.1486 20GLU N 3823 8.536 5.299 3.939 0.1198 -0.2440 0.0149 20GLU HN 3824 8.541 5.368 4.011 2.1609 -0.6400 0.3053 20GLU CA 3825 8.442 5.199 3.971 -0.4128 -0.3573 0.2790 20GLU HA 3826 8.417 5.144 3.881 -1.2890 2.0705 -1.0437 20GLU CB 3827 8.490 5.113 4.097 0.0534 0.2968 0.4692 20GLU HB1 3828 8.520 5.181 4.180 0.0326 -1.3727 1.9044 20GLU HB2 3829 8.583 5.057 4.074 -0.8453 -1.0631 0.0275 20GLU CG 3830 8.392 4.996 4.148 -0.3709 0.2462 -0.2066 20GLU HG1 3831 8.310 5.043 4.206 -0.3966 0.8156 -0.6930 20GLU HG2 3832 8.449 4.927 4.214 0.3670 1.2220 0.2199 20GLU CD 3833 8.331 4.913 4.036 -0.2070 0.1156 0.3101 20GLU OE1 3834 8.383 4.802 3.996 0.3943 -0.2041 0.2460 20GLU OE2 3835 8.227 4.947 3.978 -0.2838 -0.2275 0.1961 20GLU C 3836 8.323 5.284 4.007 0.0923 0.0586 -0.4279 20GLU O 3837 8.326 5.382 4.073 -0.0967 -0.4993 -0.1409 21TYR N 3838 8.211 5.248 3.939 -0.3593 0.2243 -0.1307 21TYR HN 3839 8.214 5.171 3.876 1.2382 0.1018 0.0560 21TYR CA 3840 8.090 5.325 3.927 0.0706 0.1131 -0.3218 21TYR HA 3841 8.096 5.427 3.963 -0.4100 0.6677 -1.7481 21TYR CB 3842 8.039 5.347 3.780 -1.1233 0.1478 0.0620 21TYR HB1 3843 7.970 5.435 3.780 -0.9776 0.2635 -0.3249 21TYR HB2 3844 8.001 5.254 3.733 -0.0287 0.5794 -1.7805 21TYR CG 3845 8.161 5.402 3.702 -0.2739 -0.1055 -0.7378 21TYR CD1 3846 8.227 5.532 3.720 0.6821 -0.3364 -0.0276 21TYR HD1 3847 8.182 5.606 3.785 -0.8333 -0.7794 -0.5378 21TYR CE1 3848 8.348 5.560 3.658 0.0984 -0.1968 -0.9256 21TYR HE1 3849 8.404 5.648 3.684 -0.1957 -0.8558 2.3592 21TYR CZ 3850 8.396 5.467 3.570 0.2225 0.2195 -0.1392 21TYR OH 3851 8.516 5.496 3.505 0.2716 0.3025 0.4761 21TYR HH 3852 8.528 5.424 3.443 0.0579 1.4689 -0.9592 21TYR CD2 3853 8.212 5.320 3.611 -0.2912 0.8017 0.9018 21TYR HD2 3854 8.161 5.229 3.584 -0.4176 1.3702 -0.9618 21TYR CE2 3855 8.324 5.345 3.536 0.0250 -0.1832 0.4548 21TYR HE2 3856 8.360 5.286 3.453 1.0302 -2.3399 2.3189 21TYR C 3857 7.984 5.249 4.007 -0.6743 -0.1764 -0.1347 21TYR O 3858 7.878 5.312 4.022 -0.3578 -0.4265 0.1657 22THR N 3859 8.020 5.134 4.060 0.4435 0.7950 0.0615 22THR HN 3860 8.113 5.099 4.052 0.6909 0.6787 2.6928 22THR CA 3861 7.922 5.054 4.131 -0.5381 0.3601 -0.5473 22THR HA 3862 7.820 5.083 4.108 0.1407 1.7936 -1.9537 22THR CB 3863 7.906 4.906 4.091 0.7624 0.4936 -0.8819 22THR HB 3864 7.831 4.853 4.152 0.6783 -0.9410 -2.1927 22THR OG1 3865 8.024 4.831 4.100 -0.4390 -0.0788 0.4446 22THR HG1 3866 8.094 4.882 4.058 -0.0906 -1.3758 -0.6451 22THR CG2 3867 7.860 4.899 3.940 -0.0621 -0.4544 -0.0452 22THR HG21 3868 7.775 4.965 3.915 2.6162 2.8114 -1.2421 22THR HG22 3869 7.820 4.796 3.925 0.3823 -0.5488 -0.6137 22THR HG23 3870 7.946 4.907 3.870 -0.7175 -0.7618 -0.9096 22THR C 3871 7.927 5.077 4.282 -0.4561 0.2532 0.0228 22THR O 3872 8.034 5.113 4.341 0.1966 0.7953 -0.3564 23ASP N 3873 7.813 5.067 4.355 -0.0782 -0.3432 0.0593 23ASP HN 3874 7.726 5.038 4.317 0.1371 -0.4895 -0.3325 23ASP CA 3875 7.801 5.120 4.497 -0.0969 0.5880 -0.3933 23ASP HA 3876 7.876 5.194 4.523 -1.6573 1.6130 1.5004 23ASP CB 3877 7.677 5.201 4.513 0.4092 0.5504 -0.6997 23ASP HB1 3878 7.676 5.276 4.431 1.9191 1.7872 0.3670 23ASP HB2 3879 7.676 5.262 4.605 1.4991 0.4448 -0.6051 23ASP CG 3880 7.542 5.125 4.493 0.4623 0.7032 0.8494 23ASP OD1 3881 7.439 5.189 4.526 -0.1265 -0.0294 -0.1066 23ASP OD2 3882 7.527 5.020 4.422 0.5777 0.1564 0.3926 23ASP C 3883 7.814 5.024 4.614 0.1122 0.2753 -0.1808 23ASP O 3884 7.803 5.056 4.732 0.5131 0.0914 -0.0535 24TRP N 3885 7.851 4.901 4.581 0.8395 -0.6589 0.6704 24TRP HN 3886 7.855 4.881 4.484 0.0904 -1.0353 0.7043 24TRP CA 3887 7.896 4.800 4.676 0.5445 -0.2380 0.3292 24TRP HA 3888 7.924 4.713 4.619 1.4233 0.3900 -0.2357 24TRP CB 3889 8.030 4.842 4.742 -0.5043 0.2057 -0.0713 24TRP HB1 3890 8.008 4.936 4.798 -0.2128 -0.1723 0.6897 24TRP HB2 3891 8.101 4.871 4.662 -2.4141 -1.0518 -2.3502 24TRP CG 3892 8.101 4.748 4.834 -0.5244 0.4363 0.9350 24TRP CD1 3893 8.201 4.672 4.785 -0.2558 -0.1141 0.3494 24TRP HD1 3894 8.228 4.655 4.682 2.1051 -1.2652 1.0777 24TRP NE1 3895 8.275 4.617 4.889 -0.0827 -0.4893 -0.1359 24TRP HE1 3896 8.349 4.554 4.877 0.4934 0.2223 -0.4458 24TRP CE2 3897 8.236 4.668 5.009 0.0386 -0.5214 0.6150 24TRP CD2 3898 8.116 4.750 4.979 -0.2129 -0.0492 0.0814 24TRP CE3 3899 8.064 4.828 5.075 -0.0511 -0.2950 0.3461 24TRP HE3 3900 7.988 4.903 5.057 -0.5031 -0.5345 1.1905 24TRP CZ3 3901 8.102 4.809 5.205 -0.1464 0.1418 -0.0197 24TRP HZ3 3902 8.058 4.871 5.282 -0.4128 0.9954 -0.8498 24TRP CZ2 3903 8.270 4.643 5.142 0.4595 -0.2398 0.1330 24TRP HZ2 3904 8.348 4.572 5.166 -1.2767 -2.6412 -0.9080 24TRP CH2 3905 8.206 4.723 5.237 -0.0544 -0.1370 0.0172 24TRP HH2 3906 8.248 4.713 5.336 -1.4589 -0.1851 0.6243 24TRP C 3907 7.787 4.743 4.765 -0.7274 0.5463 -0.1547 24TRP O 3908 7.808 4.701 4.875 0.6788 0.1117 0.2861 25LYS N 3909 7.666 4.741 4.712 -0.6467 0.2605 -0.0454 25LYS HN 3910 7.653 4.761 4.615 -0.8837 -0.6236 -0.2012 25LYS CA 3911 7.545 4.703 4.779 0.2201 -0.0107 -0.0722 25LYS HA 3912 7.546 4.744 4.879 0.9448 2.4063 -0.9944 25LYS CB 3913 7.421 4.782 4.721 0.2383 0.0653 0.4532 25LYS HB1 3914 7.322 4.756 4.766 -0.0372 -0.2328 -0.3052 25LYS HB2 3915 7.413 4.764 4.612 1.4455 -1.5702 0.5848 25LYS CG 3916 7.430 4.936 4.744 0.0207 -0.1810 -0.7571 25LYS HG1 3917 7.351 4.987 4.685 0.7058 -0.9534 -2.4456 25LYS HG2 3918 7.534 4.961 4.713 0.4942 -0.5543 0.4801 25LYS CD 3919 7.428 4.979 4.895 0.8941 -0.7805 -0.0149 25LYS HD1 3920 7.527 4.954 4.938 1.4891 -0.3845 -1.1265 25LYS HD2 3921 7.359 4.907 4.944 1.5473 -1.8520 -0.6235 25LYS CE 3922 7.387 5.123 4.929 0.9788 -0.4201 0.2833 25LYS HE1 3923 7.401 5.166 5.030 0.3260 0.1579 0.1360 25LYS HE2 3924 7.280 5.142 4.908 1.3382 2.3850 0.5890 25LYS NZ 3925 7.454 5.214 4.834 0.2320 -0.4322 0.7287 25LYS HZ1 3926 7.442 5.315 4.856 -0.5120 0.3497 -2.7895 25LYS HZ2 3927 7.424 5.198 4.736 0.4512 -1.3641 0.8018 25LYS HZ3 3928 7.550 5.182 4.858 1.4152 1.3273 -1.2902 25LYS C 3929 7.523 4.550 4.771 -0.8062 0.2913 -1.0676 25LYS O 3930 7.571 4.479 4.683 -0.3099 0.3258 0.3921 26SER N 3931 7.457 4.501 4.875 -0.0601 -0.1103 0.5271 26SER HN 3932 7.415 4.560 4.943 0.8639 0.2603 0.7886 26SER CA 3933 7.442 4.367 4.923 0.5389 0.3563 -0.4545 26SER HA 3934 7.521 4.300 4.892 -1.0357 -0.6155 -2.6474 26SER CB 3935 7.433 4.364 5.068 0.5018 -0.0004 -0.9831 26SER HB1 3936 7.410 4.263 5.107 0.1821 0.3307 -0.2965 26SER HB2 3937 7.358 4.436 5.105 0.3847 -1.3038 1.5738 26SER OG 3938 7.565 4.403 5.120 0.1822 0.3809 0.0165 26SER HG1 3939 7.617 4.323 5.113 1.2149 0.9324 0.9600 26SER C 3940 7.317 4.301 4.858 0.5890 0.3670 -0.3762 26SER O 3941 7.228 4.359 4.798 0.5538 1.0985 -0.0868 27SER N 3942 7.313 4.165 4.881 -0.3748 -0.1395 0.1107 27SER HN 3943 7.390 4.117 4.922 -1.1975 -0.9042 0.8078 27SER CA 3944 7.202 4.085 4.862 0.5052 0.2225 0.2775 27SER HA 3945 7.147 4.120 4.776 0.6214 -0.7778 -0.2186 27SER CB 3946 7.231 3.929 4.843 -0.3127 -0.0056 -0.3529 27SER HB1 3947 7.284 3.933 4.746 -0.2268 0.9847 -0.2815 27SER HB2 3948 7.133 3.879 4.831 -0.6578 0.5342 0.1327 27SER OG 3949 7.317 3.877 4.942 -0.5537 0.6097 -0.5366 27SER HG1 3950 7.406 3.898 4.913 -0.0667 0.3514 0.7024 27SER C 3951 7.099 4.105 4.975 -0.4675 0.1106 0.5963 27SER O 3952 7.131 4.165 5.078 -0.2518 -0.2528 0.5055 28GLY N 3953 6.974 4.048 4.971 -0.1647 -0.6299 -0.0341 28GLY HN 3954 6.945 3.982 4.903 -2.3932 1.0883 -0.8601 28GLY CA 3955 6.870 4.063 5.084 -0.2732 -0.4195 -0.1227 28GLY HA1 3956 6.893 3.997 5.166 -0.8983 -0.2166 0.2155 28GLY HA2 3957 6.771 4.034 5.052 -1.1696 1.3828 0.8968 28GLY C 3958 6.843 4.201 5.142 -0.8515 -0.6293 0.6213 28GLY O 3959 6.853 4.310 5.087 -0.4774 -0.1633 0.9796 29ALA N 3960 6.803 4.207 5.272 -0.1464 0.2920 0.0115 29ALA HN 3961 6.792 4.123 5.324 -1.1971 0.6503 0.3880 29ALA CA 3962 6.759 4.327 5.334 -0.0637 0.1345 -1.6328 29ALA HA 3963 6.824 4.411 5.315 3.2274 -1.8955 -0.2485 29ALA CB 3964 6.613 4.351 5.296 -0.2830 -0.2155 0.1531 29ALA HB1 3965 6.584 4.439 5.356 1.0628 -0.0189 0.5548 29ALA HB2 3966 6.562 4.260 5.333 0.2094 -0.4754 0.2021 29ALA HB3 3967 6.603 4.362 5.186 1.2920 -0.7617 -0.0699 29ALA C 3968 6.783 4.315 5.489 0.1123 -0.4972 0.3684 29ALA O 3969 6.700 4.352 5.576 0.2884 0.1909 -0.6142 30LEU N 3970 6.907 4.269 5.528 -0.1204 0.0623 -0.3463 30LEU HN 3971 6.981 4.250 5.464 0.8010 -1.4195 1.0675 30LEU CA 3972 6.943 4.272 5.668 0.1171 -0.8720 -0.3204 30LEU HA 3973 6.873 4.217 5.729 -0.1639 0.0661 0.2184 30LEU CB 3974 7.086 4.215 5.688 -0.3042 -0.9986 -0.0513 30LEU HB1 3975 7.119 4.237 5.792 -2.0856 -0.9296 0.5428 30LEU HB2 3976 7.152 4.272 5.621 1.0414 0.8768 2.6929 30LEU CG 3977 7.086 4.058 5.677 -0.0933 -0.0285 0.0711 30LEU HG 3978 7.038 4.038 5.579 0.7167 2.8712 -1.0455 30LEU CD1 3979 7.223 3.995 5.677 -0.1596 0.2323 0.3594 30LEU HD11 3980 7.213 3.887 5.653 1.5692 -0.3631 2.0383 30LEU HD12 3981 7.274 4.009 5.775 0.5579 -2.2460 0.4143 30LEU HD13 3982 7.284 4.045 5.599 0.9726 -1.6716 -0.0277 30LEU CD2 3983 7.007 4.002 5.798 -0.5862 -0.5982 0.8184 30LEU HD21 3984 7.050 4.040 5.893 3.5445 -2.8023 0.0424 30LEU HD22 3985 7.011 3.891 5.793 2.1885 -0.5117 -0.2620 30LEU HD23 3986 6.897 4.021 5.796 -0.3356 0.9659 0.8628 30LEU C 3987 6.952 4.413 5.722 0.5173 0.5799 -0.3293 30LEU O 3988 6.929 4.435 5.839 0.0044 0.2849 -0.4386 31ILE N 3989 6.973 4.518 5.634 0.1673 0.7935 -0.5644 31ILE HN 3990 6.991 4.505 5.537 -0.7183 0.2851 -0.6705 31ILE CA 3991 6.979 4.661 5.677 0.2298 0.2361 -0.3704 31ILE HA 3992 7.039 4.664 5.767 -2.4829 2.4166 1.5538 31ILE CB 3993 7.067 4.757 5.603 -0.3595 0.4232 0.8427 31ILE HB 3994 7.031 4.757 5.498 -2.1342 -2.5293 1.3350 31ILE CG2 3995 7.050 4.904 5.652 -0.1738 0.3957 -0.0136 31ILE HG21 3996 7.056 4.910 5.763 0.6996 -1.3158 0.0715 31ILE HG22 3997 6.953 4.948 5.622 0.0667 -1.3107 -3.7663 31ILE HG23 3998 7.122 4.978 5.610 1.9644 0.0022 2.6391 31ILE CG1 3999 7.211 4.703 5.614 -0.0695 0.0499 0.1458 31ILE HG11 4000 7.221 4.620 5.541 -0.7407 0.3591 -0.3044 31ILE HG12 4001 7.220 4.676 5.721 -0.8616 -0.2984 0.1236 31ILE CD 4002 7.325 4.806 5.590 0.1264 0.5290 -0.1485 31ILE HD1 4003 7.423 4.757 5.605 -0.5773 -0.8319 0.1790 31ILE HD2 4004 7.312 4.903 5.642 -0.8769 1.3515 -1.8490 31ILE HD3 4005 7.324 4.821 5.480 -2.6314 -2.0812 -0.6140 31ILE C 4006 6.844 4.721 5.738 0.0523 0.0226 -0.2786 31ILE O 4007 6.846 4.770 5.846 0.0168 -0.2323 -0.1944 32PRO N 4008 6.730 4.707 5.670 0.2988 0.5807 0.5307 32PRO CD 4009 6.728 4.727 5.529 0.0675 0.0444 0.5960 32PRO HD1 4010 6.747 4.633 5.474 -0.3397 0.1354 0.2980 32PRO HD2 4011 6.809 4.798 5.502 0.8443 -1.6286 -1.7673 32PRO CA 4012 6.601 4.730 5.723 0.1896 -0.2830 -0.0331 32PRO HA 4013 6.606 4.835 5.750 -1.6031 0.7815 -3.2181 32PRO CB 4014 6.503 4.733 5.598 -0.1879 0.2898 0.0408 32PRO HB1 4015 6.409 4.792 5.608 -1.4873 -1.6526 -0.0562 32PRO HB2 4016 6.471 4.628 5.581 -1.2966 0.4936 0.7741 32PRO CG 4017 6.591 4.785 5.484 0.0778 0.2667 0.1791 32PRO HG1 4018 6.548 4.744 5.390 -2.4801 0.0822 1.3443 32PRO HG2 4019 6.589 4.896 5.475 -0.8224 0.4471 2.1166 32PRO C 4020 6.546 4.637 5.826 -0.4449 0.4453 0.3522 32PRO O 4021 6.472 4.675 5.912 -0.2949 -0.3311 -0.7133 33ALA N 4022 6.583 4.509 5.818 1.0901 0.4003 0.2358 33ALA HN 4023 6.623 4.466 5.737 0.0464 -1.2628 0.5612 33ALA CA 4024 6.558 4.418 5.932 0.0507 -0.2335 0.5103 33ALA HA 4025 6.452 4.411 5.951 0.2939 -0.1807 1.9971 33ALA CB 4026 6.593 4.270 5.897 0.4506 -0.0189 0.4450 33ALA HB1 4027 6.539 4.249 5.802 -0.6896 -1.6409 1.4054 33ALA HB2 4028 6.547 4.213 5.981 -2.1072 1.2563 0.0183 33ALA HB3 4029 6.700 4.245 5.882 0.5554 -0.4773 1.8262 33ALA C 4030 6.640 4.457 6.064 -0.3907 0.2918 -0.0631 33ALA O 4031 6.587 4.432 6.172 0.2424 0.1256 -0.1552 34ILE N 4032 6.764 4.500 6.062 0.1647 -0.3707 0.0226 34ILE HN 4033 6.810 4.515 5.975 0.9492 -0.4531 0.4122 34ILE CA 4034 6.843 4.552 6.174 0.0290 1.0904 -0.2272 34ILE HA 4035 6.829 4.472 6.246 -1.1206 0.0437 -1.5470 34ILE CB 4036 6.990 4.564 6.145 -0.4773 -0.4697 0.1015 34ILE HB 4037 7.005 4.608 6.044 -0.2581 -1.3025 -0.2373 34ILE CG2 4038 7.069 4.644 6.249 0.0964 -0.4637 0.1114 34ILE HG21 4039 7.177 4.656 6.229 -0.0579 3.1659 0.7671 34ILE HG22 4040 7.050 4.590 6.344 1.7765 -2.9623 -0.8950 34ILE HG23 4041 7.031 4.746 6.271 1.0926 -0.8935 4.7736 34ILE CG1 4042 7.055 4.424 6.137 0.0994 -0.4561 0.0315 34ILE HG11 4043 6.980 4.369 6.075 -3.7996 1.2816 2.8257 34ILE HG12 4044 7.056 4.379 6.239 1.8188 -2.3492 -0.7293 34ILE CD 4045 7.193 4.426 6.079 -0.0144 0.3416 -0.1532 34ILE HD1 4046 7.203 4.343 6.006 1.3807 -0.4910 0.9357 34ILE HD2 4047 7.270 4.418 6.159 1.1328 -1.7387 -1.3832 34ILE HD3 4048 7.214 4.517 6.018 0.0859 1.2196 1.1518 34ILE C 4049 6.783 4.669 6.238 -1.0141 0.3444 0.1687 34ILE O 4050 6.771 4.679 6.360 0.1006 0.0739 0.3486 35TYR N 4051 6.729 4.762 6.153 0.4361 -0.3109 -0.3852 35TYR HN 4052 6.748 4.756 6.056 0.6623 -1.2743 -0.2929 35TYR CA 4053 6.667 4.880 6.202 0.3295 0.2759 -0.6688 35TYR HA 4054 6.731 4.928 6.274 0.1533 1.1681 -1.0862 35TYR CB 4055 6.635 4.970 6.086 -0.0746 -0.3598 0.2095 35TYR HB1 4056 6.585 5.064 6.117 0.1455 1.0494 -3.2305 35TYR HB2 4057 6.567 4.931 6.007 0.0450 1.4019 -0.8240 35TYR CG 4058 6.772 5.022 6.028 -0.0814 -1.1808 -0.3313 35TYR CD1 4059 6.888 5.045 6.110 -0.3847 0.2620 0.8549 35TYR HD1 4060 6.905 5.004 6.209 2.4450 1.5253 1.0005 35TYR CE1 4061 7.010 5.084 6.049 0.1511 0.2132 -0.3068 35TYR HE1 4062 7.095 5.087 6.116 1.6475 0.5924 -2.1340 35TYR CZ 4063 7.013 5.125 5.926 -0.1636 0.2173 0.6559 35TYR OH 4064 7.147 5.174 5.884 0.2287 0.1902 0.7591 35TYR HH 4065 7.139 5.201 5.793 -1.3423 -1.5673 0.3204 35TYR CD2 4066 6.772 5.071 5.896 -0.0627 -0.3852 0.1218 35TYR HD2 4067 6.683 5.065 5.835 1.1811 1.6513 -2.0912 35TYR CE2 4068 6.897 5.125 5.849 -0.0808 0.3693 -0.3753 35TYR HE2 4069 6.899 5.163 5.748 -4.2477 -2.8791 -1.9658 35TYR C 4070 6.541 4.847 6.280 -0.3973 -0.3388 0.1884 35TYR O 4071 6.519 4.905 6.383 -0.1629 0.4318 0.6178 36MET N 4072 6.451 4.755 6.231 0.2984 -0.2561 0.1280 36MET HN 4073 6.465 4.724 6.137 -0.2586 0.6284 -0.2605 36MET CA 4074 6.334 4.710 6.310 0.7149 -0.2976 0.5179 36MET HA 4075 6.280 4.801 6.329 -0.5845 -1.0493 0.6011 36MET CB 4076 6.251 4.610 6.226 0.6289 -0.4723 0.2995 36MET HB1 4077 6.171 4.562 6.286 -2.2867 0.8143 -2.3077 36MET HB2 4078 6.315 4.525 6.193 0.3772 -0.6574 0.2889 36MET CG 4079 6.178 4.668 6.102 -0.5684 0.3865 -0.4465 36MET HG1 4080 6.126 4.593 6.038 -2.4584 1.3013 -0.0324 36MET HG2 4081 6.254 4.714 6.035 1.6576 1.4516 2.5860 36MET SD 4082 6.060 4.798 6.132 0.5421 0.0675 -0.7405 36MET CE 4083 5.953 4.707 6.245 0.7419 -0.3071 -0.4141 36MET HE1 4084 6.010 4.659 6.327 -0.9269 -0.6573 0.5708 36MET HE2 4085 5.893 4.627 6.197 -1.5920 0.6169 0.8029 36MET HE3 4086 5.887 4.787 6.284 -1.3507 -1.1147 -2.1307 36MET C 4087 6.363 4.656 6.444 0.2942 1.0863 0.6158 36MET O 4088 6.294 4.692 6.540 -0.1487 0.2298 0.9485 37LEU N 4089 6.468 4.572 6.455 0.2610 0.4892 0.3757 37LEU HN 4090 6.514 4.533 6.376 -0.0038 -0.4661 0.6884 37LEU CA 4091 6.510 4.520 6.591 0.4893 -0.3945 0.3371 37LEU HA 4092 6.423 4.478 6.640 0.8033 -2.3645 -0.6863 37LEU CB 4093 6.606 4.415 6.553 -0.4812 0.4064 0.7747 37LEU HB1 4094 6.694 4.462 6.504 0.2304 -0.5088 1.1487 37LEU HB2 4095 6.563 4.352 6.471 -0.3375 3.0555 -1.4803 37LEU CG 4096 6.649 4.323 6.673 0.6300 0.4056 0.1001 37LEU HG 4097 6.704 4.381 6.751 -0.1941 -1.7768 2.4352 37LEU CD1 4098 6.534 4.239 6.743 1.2416 -1.1163 0.1964 37LEU HD11 4099 6.577 4.156 6.803 0.6413 -2.0082 -0.5947 37LEU HD12 4100 6.474 4.195 6.661 0.5470 1.5175 -0.8070 37LEU HD13 4101 6.471 4.307 6.804 1.9925 0.3959 -0.6531 37LEU CD2 4102 6.746 4.223 6.621 0.9585 0.2474 0.0527 37LEU HD21 4103 6.709 4.159 6.538 2.4642 1.5494 -1.6942 37LEU HD22 4104 6.784 4.172 6.712 0.9473 -1.6082 -0.9239 37LEU HD23 4105 6.825 4.284 6.572 0.1264 1.2695 -0.0455 37LEU C 4106 6.573 4.616 6.688 -1.0077 -0.0107 -0.9128 37LEU O 4107 6.541 4.622 6.804 -0.4446 -0.3009 -0.5220 38VAL N 4108 6.654 4.704 6.635 -0.3285 -0.4944 -0.5345 38VAL HN 4109 6.694 4.696 6.544 0.2165 -1.6950 -0.2020 38VAL CA 4110 6.705 4.815 6.710 -1.0307 -0.6005 0.0068 38VAL HA 4111 6.760 4.764 6.788 4.8318 0.0989 -3.1206 38VAL CB 4112 6.802 4.904 6.631 -0.3942 -0.3417 0.4354 38VAL HB 4113 6.762 4.934 6.532 -0.4623 -0.8790 0.2984 38VAL CG1 4114 6.843 5.037 6.690 -0.8842 -0.6376 -1.0729 38VAL HG11 4115 6.756 5.104 6.674 -0.7518 -0.2304 -0.1617 38VAL HG12 4116 6.935 5.075 6.640 0.2249 -2.4670 -0.5277 38VAL HG13 4117 6.866 5.033 6.799 -3.4462 -1.1838 -0.5029 38VAL CG2 4118 6.926 4.811 6.620 -0.0822 -0.5731 0.8113 38VAL HG21 4119 6.904 4.731 6.547 -0.9758 -0.2229 0.6739 38VAL HG22 4120 6.964 4.783 6.720 1.4466 1.5795 0.8981 38VAL HG23 4121 6.999 4.868 6.560 -0.6979 -0.1360 0.4610 38VAL C 4122 6.593 4.909 6.763 0.0399 0.1516 -0.6346 38VAL O 4123 6.596 4.955 6.878 -0.4850 0.3869 0.3149 39PHE N 4124 6.489 4.930 6.685 0.0978 -0.7504 -0.3228 39PHE HN 4125 6.500 4.896 6.592 -1.4450 0.3306 -0.9594 39PHE CA 4126 6.370 5.010 6.723 0.0658 0.6905 -0.0567 39PHE HA 4127 6.404 5.101 6.770 0.8103 1.7734 -2.5536 39PHE CB 4128 6.287 5.039 6.596 0.9230 0.1003 -0.4748 39PHE HB1 4129 6.300 4.951 6.529 -1.0391 0.4461 -1.3724 39PHE HB2 4130 6.312 5.138 6.552 1.2796 1.4583 2.5668 39PHE CG 4131 6.129 5.042 6.614 0.5375 -0.0033 -0.2448 39PHE CD1 4132 6.070 5.148 6.689 -0.4701 1.1191 -0.0429 39PHE HD1 4133 6.139 5.222 6.727 2.0511 -0.8328 -0.5705 39PHE CE1 4134 5.929 5.165 6.704 -0.9484 0.0453 0.5223 39PHE HE1 4135 5.879 5.241 6.762 -2.7361 -0.4350 -0.3276 39PHE CZ 4136 5.847 5.062 6.637 -0.1547 -0.7525 -0.0083 39PHE HZ 4137 5.743 5.088 6.655 0.1481 0.8756 -0.3902 39PHE CD2 4138 6.043 4.947 6.559 0.2098 -0.3122 0.5746 39PHE HD2 4139 6.085 4.860 6.510 -1.4696 -0.8570 0.0059 39PHE CE2 4140 5.903 4.959 6.558 -0.4554 0.2039 -0.0552 39PHE HE2 4141 5.843 4.879 6.517 2.9893 -3.1894 0.9732 39PHE C 4142 6.295 4.938 6.829 -0.0557 -0.3683 -0.5031 39PHE O 4143 6.262 5.001 6.928 0.0292 -0.3776 0.4606 40LEU N 4144 6.273 4.810 6.818 0.0709 -0.4805 0.1138 40LEU HN 4145 6.316 4.765 6.741 0.3406 -0.2865 0.1528 40LEU CA 4146 6.187 4.731 6.911 -0.0421 -0.2311 -0.6746 40LEU HA 4147 6.092 4.779 6.930 1.2797 2.9865 -1.4696 40LEU CB 4148 6.169 4.595 6.858 0.3775 0.1365 0.1174 40LEU HB1 4149 6.262 4.534 6.860 1.1049 1.1643 -1.0824 40LEU HB2 4150 6.144 4.604 6.750 1.5046 -1.5321 -0.3244 40LEU CG 4151 6.057 4.502 6.916 0.5999 0.1011 -0.4109 40LEU HG 4152 6.072 4.479 7.024 -4.1468 -1.6771 0.1462 40LEU CD1 4153 5.913 4.566 6.907 -0.4542 -0.1138 -0.5613 40LEU HD11 4154 5.890 4.637 6.990 0.3944 -0.9185 0.3840 40LEU HD12 4155 5.832 4.491 6.913 1.1104 -1.8339 -0.0534 40LEU HD13 4156 5.909 4.631 6.817 1.3249 3.0366 1.4441 40LEU CD2 4157 6.040 4.362 6.856 0.4880 0.2290 0.9759 40LEU HD21 4158 6.133 4.302 6.847 -1.3323 -2.4141 -2.9083 40LEU HD22 4159 6.023 4.370 6.746 2.2040 0.1181 0.6753 40LEU HD23 4160 5.960 4.303 6.906 0.2336 1.7264 2.4318 40LEU C 4161 6.243 4.719 7.051 -0.1198 0.7387 0.6590 40LEU O 4162 6.173 4.723 7.155 -0.9150 -0.2248 0.3928 41LEU N 4163 6.378 4.703 7.060 0.2272 -0.4633 0.0473 41LEU HN 4164 6.419 4.690 6.970 0.3291 0.1651 -0.0039 41LEU CA 4165 6.450 4.673 7.183 1.1335 0.3345 -0.1735 41LEU HA 4166 6.386 4.632 7.259 -0.5972 2.9763 -0.0619 41LEU CB 4167 6.566 4.580 7.153 -0.8801 -0.2691 0.5430 41LEU HB1 4168 6.626 4.571 7.245 2.2844 1.1512 -1.2218 41LEU HB2 4169 6.638 4.632 7.086 -0.4508 0.1825 1.3491 41LEU CG 4170 6.526 4.435 7.107 -0.0304 0.2064 -0.0891 41LEU HG 4171 6.457 4.439 7.020 2.6046 -1.4713 -2.4121 41LEU CD1 4172 6.649 4.353 7.064 -0.5851 0.0922 -0.2606 41LEU HD11 4173 6.679 4.413 6.976 0.1328 1.4066 0.8567 41LEU HD12 4174 6.612 4.258 7.018 -2.4337 0.4084 0.4564 41LEU HD13 4175 6.720 4.347 7.148 -1.3186 0.4566 0.4034 41LEU CD2 4176 6.461 4.354 7.229 0.1753 0.1193 -0.6177 41LEU HD21 4177 6.539 4.346 7.307 0.3870 1.8884 -0.6100 41LEU HD22 4178 6.430 4.257 7.185 -0.0598 -0.8115 1.4820 41LEU HD23 4179 6.366 4.394 7.272 0.7206 1.1088 -0.3160 41LEU C 4180 6.493 4.802 7.238 -0.0242 -0.1260 -0.9204 41LEU O 4181 6.523 4.816 7.359 0.2644 0.0800 -0.3924 42GLY N 4182 6.499 4.906 7.154 -0.0728 0.8485 0.0837 42GLY HN 4183 6.504 4.885 7.056 -1.1197 -1.0235 0.3770 42GLY CA 4184 6.526 5.041 7.203 0.3408 0.3090 1.1833 42GLY HA1 4185 6.553 5.097 7.115 -0.6295 -0.3210 0.4644 42GLY HA2 4186 6.600 5.043 7.281 -1.0908 1.2442 2.5743 42GLY C 4187 6.394 5.105 7.258 -0.5381 -0.8579 -0.5233 42GLY O 4188 6.391 5.188 7.354 0.1056 0.2966 -0.0348 43THR N 4189 6.272 5.081 7.197 -0.6355 0.4261 -0.7700 43THR HN 4190 6.283 5.030 7.112 -0.6545 -0.7085 -0.1133 43THR CA 4191 6.141 5.122 7.250 0.1035 -0.3371 -0.4617 43THR HA 4192 6.147 5.226 7.279 0.0628 0.5022 -3.1794 43THR CB 4193 6.018 5.115 7.157 -1.1861 -0.0005 -0.3252 43THR HB 4194 5.926 5.105 7.218 0.5614 -1.1651 2.3056 43THR OG1 4195 6.030 5.006 7.070 0.7500 -0.2579 0.4678 43THR HG1 4196 6.107 5.021 7.016 0.1645 0.9951 -0.0495 43THR CG2 4197 6.014 5.241 7.061 0.2524 0.0535 0.0053 43THR HG21 4198 5.986 5.334 7.114 0.5613 1.5378 -2.2743 43THR HG22 4199 5.928 5.230 6.991 0.9346 0.8469 -0.9944 43THR HG23 4200 6.104 5.252 6.997 0.5693 3.0020 0.8252 43THR C 4201 6.105 5.049 7.374 -0.3448 -0.1567 -0.4524 43THR O 4202 6.070 5.113 7.473 -0.3491 -0.1069 0.0197 44THR N 4203 6.101 4.916 7.376 -0.6721 -0.2530 -0.4467 44THR HN 4204 6.114 4.877 7.285 0.8464 -0.5357 -0.1393 44THR CA 4205 6.060 4.836 7.487 0.1868 -1.1766 -0.5696 44THR HA 4206 5.959 4.864 7.515 0.4822 1.1786 -1.6101 44THR CB 4207 6.036 4.688 7.452 -0.8791 -0.6033 0.1434 44THR HB 4208 6.006 4.639 7.547 -0.6143 -0.6509 0.2029 44THR OG1 4209 6.155 4.630 7.401 -0.4943 0.5524 -0.7091 44THR HG1 4210 6.158 4.645 7.307 2.5359 0.2049 -0.7603 44THR CG2 4211 5.925 4.676 7.337 0.0700 0.0899 0.0266 44THR HG21 4212 5.937 4.750 7.255 0.1362 -0.0890 -0.1246 44THR HG22 4213 5.828 4.680 7.391 0.2436 -1.5252 0.5253 44THR HG23 4214 5.935 4.576 7.289 1.1621 0.8866 -1.4829 44THR C 4215 6.156 4.852 7.607 -0.3051 0.2749 -0.1911 44THR O 4216 6.114 4.855 7.722 0.7834 -0.8906 -0.1291 45GLY N 4217 6.281 4.849 7.568 0.2153 -0.2548 0.0168 45GLY HN 4218 6.302 4.839 7.471 3.4697 1.6073 0.3717 45GLY CA 4219 6.396 4.862 7.660 0.0237 -0.1551 1.2025 45GLY HA1 4220 6.491 4.852 7.609 0.8858 4.7650 1.3249 45GLY HA2 4221 6.391 4.792 7.742 0.0140 1.0866 2.3023 45GLY C 4222 6.416 5.004 7.720 -1.1883 0.3578 -1.0203 45GLY O 4223 6.430 5.011 7.841 -0.9497 -0.6233 0.0635 46ASN N 4224 6.418 5.119 7.645 0.2591 0.3756 0.0230 46ASN HN 4225 6.422 5.109 7.546 0.5322 -0.6732 0.1313 46ASN CA 4226 6.421 5.258 7.703 -0.4412 0.0690 -0.3040 46ASN HA 4227 6.493 5.257 7.783 -1.3882 1.6890 0.6248 46ASN CB 4228 6.448 5.367 7.600 -0.3312 0.7097 0.0928 46ASN HB1 4229 6.442 5.468 7.646 -1.2710 0.2115 1.0938 46ASN HB2 4230 6.390 5.352 7.506 0.5593 -1.2307 -0.2029 46ASN CG 4231 6.601 5.353 7.576 -0.1399 0.0076 0.0524 46ASN OD1 4232 6.671 5.376 7.669 -0.0402 -0.0156 -0.2831 46ASN ND2 4233 6.653 5.307 7.459 -0.5080 -0.3998 0.2046 46ASN HD21 4234 6.752 5.313 7.455 -0.5183 -0.7684 -0.6735 46ASN HD22 4235 6.592 5.302 7.379 -2.4716 0.9926 1.4939 46ASN C 4236 6.299 5.294 7.781 -0.3549 0.2207 0.6462 46ASN O 4237 6.317 5.354 7.884 0.0279 0.1142 0.5283 47GLY N 4238 6.178 5.253 7.738 -0.5765 -0.1333 -0.2270 47GLY HN 4239 6.164 5.207 7.651 -1.9012 -0.6389 0.2211 47GLY CA 4240 6.058 5.272 7.814 0.4349 0.3345 -0.1214 47GLY HA1 4241 5.969 5.245 7.758 0.2966 1.2402 -0.3671 47GLY HA2 4242 6.062 5.376 7.845 1.2736 -0.1421 1.4622 47GLY C 4243 6.062 5.194 7.947 0.2438 -0.1157 0.7080 47GLY O 4244 6.022 5.257 8.043 -0.1734 -0.4224 -0.3834 48LEU N 4245 6.118 5.076 7.952 0.4404 -0.0577 0.2641 48LEU HN 4246 6.133 5.015 7.875 -1.9194 -0.3121 -0.0663 48LEU CA 4247 6.172 5.012 8.074 -0.1202 -0.1989 -0.2638 48LEU HA 4248 6.092 4.996 8.145 1.6878 -2.1419 1.4536 48LEU CB 4249 6.242 4.877 8.057 0.3736 -0.0962 0.1518 48LEU HB1 4250 6.310 4.839 8.136 0.6285 -1.7799 -0.8350 48LEU HB2 4251 6.307 4.873 7.967 2.1463 -1.4758 1.4225 48LEU CG 4252 6.140 4.759 8.029 0.1933 -0.6704 -0.2338 48LEU HG 4253 6.063 4.795 7.957 -0.5129 -1.7707 -0.0456 48LEU CD1 4254 6.205 4.631 7.983 0.2590 0.4787 -0.3131 48LEU HD11 4255 6.276 4.601 8.062 -0.4692 -0.0202 0.1624 48LEU HD12 4256 6.268 4.650 7.894 -0.6233 0.6822 -0.9119 48LEU HD13 4257 6.136 4.547 7.958 0.9743 -0.5437 1.0400 48LEU CD2 4258 6.066 4.722 8.162 -0.4114 0.1252 0.4007 48LEU HD21 4259 6.023 4.816 8.203 -1.0505 -0.2544 0.6142 48LEU HD22 4260 6.143 4.704 8.241 2.4373 3.5733 -1.2710 48LEU HD23 4261 5.985 4.647 8.153 -0.7575 0.7447 -2.7956 48LEU C 4262 6.272 5.093 8.157 0.2257 -0.9194 -0.4985 48LEU O 4263 6.250 5.101 8.282 -0.5875 -0.2075 0.5394 49VAL N 4264 6.374 5.163 8.099 -0.3492 -0.1187 -0.0010 49VAL HN 4265 6.376 5.150 8.001 -1.5823 0.9547 -0.1954 49VAL CA 4266 6.473 5.246 8.169 -0.2051 0.4964 0.4636 49VAL HA 4267 6.514 5.182 8.246 -1.1927 -2.4555 -1.3124 49VAL CB 4268 6.593 5.294 8.078 -0.4443 -0.0715 0.9058 49VAL HB 4269 6.548 5.340 7.988 -0.8263 -2.5265 -0.2328 49VAL CG1 4270 6.680 5.405 8.151 0.3508 -0.0200 0.4268 49VAL HG11 4271 6.768 5.424 8.087 -0.0069 -0.7286 -0.3003 49VAL HG12 4272 6.719 5.372 8.250 2.1172 0.6014 -0.0395 49VAL HG13 4273 6.621 5.499 8.156 -0.8374 -0.7853 2.6179 49VAL CG2 4274 6.677 5.163 8.042 1.2723 0.6064 -0.2873 49VAL HG21 4275 6.758 5.189 7.971 0.9967 1.2876 -0.3605 49VAL HG22 4276 6.613 5.081 8.005 0.3758 1.5178 -0.8260 49VAL HG23 4277 6.725 5.117 8.131 -0.2100 0.8362 0.6753 49VAL C 4278 6.400 5.361 8.236 -0.1847 0.9374 -0.9354 49VAL O 4279 6.418 5.392 8.348 0.8122 0.2199 -1.1187 50LEU N 4280 6.318 5.420 8.154 -0.1029 -0.5033 0.0378 50LEU HN 4281 6.304 5.363 8.073 0.9727 -3.4202 1.7840 50LEU CA 4282 6.235 5.532 8.189 -0.1997 -0.3863 -0.0045 50LEU HA 4283 6.294 5.614 8.227 -0.8335 0.5294 -0.9261 50LEU CB 4284 6.166 5.586 8.059 -0.3090 0.9881 -0.5743 50LEU HB1 4285 6.097 5.504 8.030 1.0021 -0.4717 0.2593 50LEU HB2 4286 6.242 5.587 7.978 1.2214 -1.7700 0.6717 50LEU CG 4287 6.094 5.717 8.070 0.4757 0.3295 -0.1079 50LEU HG 4288 6.007 5.699 8.137 -0.0222 1.5175 -0.4032 50LEU CD1 4289 6.183 5.832 8.135 0.1014 -0.4150 -0.1682 50LEU HD11 4290 6.113 5.918 8.135 1.4570 0.7224 -0.6540 50LEU HD12 4291 6.277 5.845 8.077 1.5760 -1.9477 1.7624 50LEU HD13 4292 6.212 5.805 8.239 1.1531 -1.4489 -0.7096 50LEU CD2 4293 6.046 5.735 7.925 0.0398 0.0171 0.1221 50LEU HD21 4294 6.138 5.764 7.870 0.1806 2.2141 1.4065 50LEU HD22 4295 5.978 5.822 7.924 1.3698 1.0969 0.6378 50LEU HD23 4296 5.988 5.648 7.887 -0.6816 0.3325 0.4790 50LEU C 4297 6.138 5.504 8.298 -0.4682 -0.6168 0.0165 50LEU O 4298 6.128 5.580 8.396 -0.0046 -0.0848 -0.1972 51TRP N 4299 6.068 5.394 8.293 0.0958 -0.2023 0.2343 51TRP HN 4300 6.060 5.344 8.207 0.7768 0.3632 -0.1666 51TRP CA 4301 5.991 5.350 8.404 -0.1145 0.4111 -0.0338 51TRP HA 4302 5.914 5.424 8.424 -0.7634 0.5519 -2.6664 51TRP CB 4303 5.908 5.226 8.358 -0.7518 -0.9354 0.1015 51TRP HB1 4304 5.977 5.145 8.326 -2.6671 -2.1827 -1.1349 51TRP HB2 4305 5.846 5.259 8.271 -1.1105 0.6778 0.9238 51TRP CG 4306 5.811 5.164 8.446 -0.7605 -0.4330 -0.6368 51TRP CD1 4307 5.691 5.203 8.489 -0.0282 -0.5406 0.2441 51TRP HD1 4308 5.662 5.305 8.471 3.3536 0.3986 -0.5246 51TRP NE1 4309 5.656 5.129 8.597 0.2502 0.0828 0.2203 51TRP HE1 4310 5.590 5.155 8.664 -0.3736 -0.8000 -0.0367 51TRP CE2 4311 5.744 5.034 8.625 0.1291 -0.2969 -0.2613 51TRP CD2 4312 5.844 5.051 8.528 0.1812 -0.4761 0.8426 51TRP CE3 4313 5.953 4.961 8.518 0.0984 0.9145 -0.4203 51TRP HE3 4314 6.025 4.960 8.438 1.2914 0.8170 0.6130 51TRP CZ3 4315 5.963 4.860 8.617 -0.2507 0.0338 -0.0857 51TRP HZ3 4316 6.048 4.793 8.617 -2.0103 -2.3767 -0.8162 51TRP CZ2 4317 5.754 4.942 8.729 -0.4075 0.6320 0.6815 51TRP HZ2 4318 5.687 4.953 8.813 -0.0245 0.6367 0.9937 51TRP CH2 4319 5.871 4.857 8.721 -0.4110 0.0037 0.1721 51TRP HH2 4320 5.880 4.788 8.804 -2.6070 -0.2726 0.2467 51TRP C 4321 6.069 5.318 8.530 -0.1743 0.2054 0.1320 51TRP O 4322 6.031 5.362 8.640 0.6028 -0.0216 -0.1057 52THR N 4323 6.185 5.251 8.518 0.6639 -0.0780 -0.7047 52THR HN 4324 6.214 5.226 8.426 -1.4291 1.5819 -1.9098 52THR CA 4325 6.268 5.226 8.633 -0.2634 0.7344 -0.0745 52THR HA 4326 6.211 5.165 8.702 2.1499 -0.0654 1.3557 52THR CB 4327 6.395 5.145 8.596 -0.0359 -0.4821 -0.3439 52THR HB 4328 6.466 5.214 8.546 -1.1410 0.6987 -0.3247 52THR OG1 4329 6.362 5.034 8.514 0.2975 0.0486 0.1438 52THR HG1 4330 6.311 5.060 8.437 -0.7682 -1.2216 0.3823 52THR CG2 4331 6.449 5.085 8.728 -0.2025 -0.0574 -0.1032 52THR HG21 4332 6.547 5.037 8.706 0.4368 1.4286 -0.6837 52THR HG22 4333 6.374 5.013 8.767 -0.8755 0.6213 -0.1187 52THR HG23 4334 6.473 5.161 8.805 0.4992 0.0730 -0.4392 52THR C 4335 6.312 5.347 8.706 0.3059 -0.8786 0.4689 52THR O 4336 6.299 5.368 8.828 -0.2814 0.0582 -0.0650 53VAL N 4337 6.351 5.454 8.626 -1.2117 0.1722 -0.4311 53VAL HN 4338 6.354 5.456 8.527 -1.2715 -0.5382 -0.4517 53VAL CA 4339 6.394 5.584 8.668 -0.1911 0.3704 -0.5977 53VAL HA 4340 6.469 5.568 8.745 0.5365 -0.3488 -1.4377 53VAL CB 4341 6.468 5.672 8.567 0.7083 0.3451 0.4366 53VAL HB 4342 6.407 5.663 8.475 -1.8058 -0.9075 2.0966 53VAL CG1 4343 6.485 5.815 8.614 -0.3235 -0.2479 -0.6065 53VAL HG11 4344 6.526 5.809 8.717 1.9074 0.8563 -1.3718 53VAL HG12 4345 6.386 5.864 8.604 -0.5092 -0.5466 -0.2599 53VAL HG13 4346 6.557 5.864 8.545 1.1170 -1.1538 0.2106 53VAL CG2 4347 6.606 5.620 8.531 -0.8501 0.0458 0.0604 53VAL HG21 4348 6.596 5.512 8.509 1.6186 -0.5592 1.4851 53VAL HG22 4349 6.668 5.621 8.623 -1.4750 -0.8206 0.5012 53VAL HG23 4350 6.658 5.678 8.451 0.3994 1.1866 1.6342 53VAL C 4351 6.278 5.659 8.735 0.3154 -0.3104 -0.6192 53VAL O 4352 6.297 5.703 8.848 -0.3980 0.2609 -0.4945 54PHE N 4353 6.153 5.652 8.678 -0.0132 -0.2768 -0.1560 54PHE HN 4354 6.133 5.599 8.596 1.3579 0.5175 -1.0555 54PHE CA 4355 6.028 5.703 8.750 0.3655 0.2172 0.2960 54PHE HA 4356 6.053 5.801 8.786 1.1060 0.1062 0.1100 54PHE CB 4357 5.904 5.700 8.655 0.7527 -0.1561 -0.5035 54PHE HB1 4358 5.816 5.742 8.707 2.2350 2.1148 0.3262 54PHE HB2 4359 5.888 5.592 8.635 -2.3074 0.0505 0.3702 54PHE CG 4360 5.910 5.786 8.537 0.5559 0.4074 0.6551 54PHE CD1 4361 5.954 5.919 8.541 -0.3631 0.2507 0.2075 54PHE HD1 4362 6.014 5.951 8.624 -0.6426 2.4773 -0.3835 54PHE CE1 4363 5.946 6.006 8.435 -0.0455 0.0975 0.8825 54PHE HE1 4364 5.992 6.104 8.439 -0.6345 0.3639 1.3161 54PHE CZ 4365 5.865 5.963 8.326 0.1324 -0.7677 0.3545 54PHE HZ 4366 5.870 6.034 8.245 2.8825 -2.4052 -1.0401 54PHE CD2 4367 5.852 5.743 8.414 -0.3891 -0.8223 0.0391 54PHE HD2 4368 5.801 5.649 8.402 2.4390 -2.5642 0.7650 54PHE CE2 4369 5.825 5.827 8.310 -0.0705 -0.2333 0.6246 54PHE HE2 4370 5.769 5.789 8.226 1.2868 0.7129 -0.7653 54PHE C 4371 5.996 5.639 8.884 -0.2731 0.7094 -0.3294 54PHE O 4372 5.982 5.708 8.985 -0.2130 -0.0316 0.0834 55ARG N 4373 5.997 5.506 8.899 -0.0521 0.1026 0.5490 55ARG HN 4374 6.018 5.445 8.822 -2.4174 -1.5626 1.1321 55ARG CA 4375 5.973 5.423 9.019 0.1851 -0.2784 0.0238 55ARG HA 4376 5.881 5.442 9.072 -0.2697 0.8846 -1.1276 55ARG CB 4377 5.984 5.278 8.980 -0.4208 0.0922 -1.0710 55ARG HB1 4378 5.984 5.219 9.074 1.1115 2.3311 0.4417 55ARG HB2 4379 6.080 5.262 8.928 0.0327 -1.7515 0.2127 55ARG CG 4380 5.874 5.218 8.883 -0.7998 -0.1687 0.8356 55ARG HG1 4381 5.890 5.108 8.890 -0.1096 -0.2486 -1.3046 55ARG HG2 4382 5.886 5.245 8.776 -0.7137 -2.0068 0.3432 55ARG CD 4383 5.732 5.239 8.931 0.2160 -0.0191 -0.3053 55ARG HD1 4384 5.668 5.199 8.850 -1.0551 2.7330 -0.7520 55ARG HD2 4385 5.713 5.348 8.942 -0.7057 -0.0942 -1.0627 55ARG NE 4386 5.710 5.156 9.053 -0.2199 0.6817 0.2789 55ARG HE 4387 5.780 5.089 9.078 -0.1761 1.2468 1.7846 55ARG CZ 4388 5.601 5.163 9.132 -0.5792 -1.5243 0.1436 55ARG NH1 4389 5.490 5.217 9.089 -0.1044 -0.1069 0.4315 55ARG HH11 4390 5.479 5.200 8.991 1.4965 3.2425 -0.4732 55ARG HH12 4391 5.415 5.202 9.153 2.4923 -1.4646 3.4501 55ARG NH2 4392 5.604 5.104 9.249 0.1349 -0.0102 0.2802 55ARG HH21 4393 5.697 5.085 9.282 0.5580 -0.5532 -1.1421 55ARG HH22 4394 5.523 5.112 9.306 0.2234 -0.2153 0.4370 55ARG C 4395 6.079 5.446 9.126 -0.2227 0.3251 -0.2248 55ARG O 4396 6.047 5.440 9.244 -0.4110 -0.3247 0.1511 56SER N 4397 6.204 5.465 9.087 0.1398 -0.0793 0.1414 56SER HN 4398 6.225 5.475 8.990 0.8602 2.8175 0.5045 56SER CA 4399 6.326 5.475 9.172 0.2117 0.0723 0.6981 56SER HA 4400 6.325 5.386 9.233 -0.5312 -0.2763 0.1897 56SER CB 4401 6.462 5.473 9.097 -0.8166 0.3070 0.7236 56SER HB1 4402 6.466 5.578 9.061 -3.5542 0.9303 1.9268 56SER HB2 4403 6.467 5.402 9.012 0.9403 2.1031 -0.7746 56SER OG 4404 6.580 5.442 9.172 0.0054 -0.4759 -0.4258 56SER HG1 4405 6.650 5.492 9.129 0.3857 -0.8247 -0.2169 56SER C 4406 6.314 5.594 9.274 0.2864 0.5468 -0.1591 56SER O 4407 6.301 5.706 9.240 0.0757 -0.7228 -0.3078 57SER N 4408 6.327 5.563 9.402 0.0963 0.3192 -0.3584 57SER HN 4409 6.336 5.467 9.426 -0.4781 0.3347 -0.0473 57SER CA 4410 6.323 5.652 9.512 0.0063 0.8286 0.1015 57SER HA 4411 6.219 5.674 9.526 0.2193 1.8310 0.1819 57SER CB 4412 6.360 5.577 9.643 0.3388 -0.0132 0.0355 57SER HB1 4413 6.448 5.512 9.625 1.5920 2.2895 -3.0877 57SER HB2 4414 6.275 5.512 9.672 0.1809 -0.8678 -2.1492 57SER OG 4415 6.396 5.670 9.759 0.8580 -0.4311 0.2932 57SER HG1 4416 6.369 5.628 9.842 -3.5044 0.8542 -0.2089 57SER C 4417 6.395 5.787 9.507 -0.6311 0.0022 0.1626 57SER O 4418 6.509 5.795 9.464 -0.1021 0.1423 0.1457 58ARG N 4419 6.332 5.897 9.554 -0.0198 0.1675 0.7835 58ARG HN 4420 6.239 5.889 9.591 0.5939 -0.9467 2.1567 58ARG CA 4421 6.381 6.033 9.561 0.1711 0.0621 0.6156 58ARG HA 4422 6.463 6.040 9.491 -1.3291 2.3113 -1.0862 58ARG CB 4423 6.261 6.133 9.523 -0.2196 -1.0816 -0.0262 58ARG HB1 4424 6.299 6.237 9.539 0.0113 -0.7386 -2.4716 58ARG HB2 4425 6.197 6.125 9.614 0.2126 -0.4029 0.3489 58ARG CG 4426 6.198 6.119 9.381 -0.2423 -0.2571 -0.5922 58ARG HG1 4427 6.143 6.210 9.350 -0.2133 -1.0149 -3.1135 58ARG HG2 4428 6.120 6.040 9.374 -0.1037 -0.3262 -1.3650 58ARG CD 4429 6.300 6.090 9.274 -0.0253 0.3193 0.7087 58ARG HD1 4430 6.239 6.072 9.183 1.5576 -3.5609 0.2167 58ARG HD2 4431 6.362 6.000 9.294 0.1524 0.5080 1.0242 58ARG NE 4432 6.390 6.206 9.248 0.3870 -0.5916 0.2878 58ARG HE 4433 6.378 6.290 9.301 0.2225 0.9301 -1.9904 58ARG CZ 4434 6.515 6.202 9.203 -0.2043 0.7030 -0.2757 58ARG NH1 4435 6.578 6.098 9.150 -0.3879 -0.2881 0.0188 58ARG HH11 4436 6.528 6.012 9.143 -1.3677 0.1954 0.7291 58ARG HH12 4437 6.677 6.106 9.141 -0.6270 4.5165 -1.6554 58ARG NH2 4438 6.576 6.315 9.216 -0.2929 0.0528 -0.2482 58ARG HH21 4439 6.528 6.400 9.238 0.1426 0.2808 -0.1628 58ARG HH22 4440 6.667 6.313 9.175 -1.1046 1.3441 -2.2619 58ARG C 4441 6.439 6.058 9.700 -0.4473 0.5541 0.0984 58ARG O 4442 6.480 6.161 9.743 0.7254 -0.5300 0.8144 59GLU N 4443 6.462 5.949 9.780 0.0214 0.6119 0.3827 59GLU HN 4444 6.406 5.867 9.764 0.4688 0.4618 -0.4676 59GLU CA 4445 6.525 5.951 9.904 0.0599 0.2916 -0.5149 59GLU HA 4446 6.539 6.051 9.942 2.3874 -0.5634 1.1681 59GLU CB 4447 6.449 5.867 9.999 0.2235 0.0539 -0.6407 59GLU HB1 4448 6.514 5.873 10.089 0.9291 -1.5194 -1.0011 59GLU HB2 4449 6.437 5.760 9.972 -0.1081 -0.0929 0.0671 59GLU CG 4450 6.323 5.937 10.051 -0.3428 0.0819 0.6343 59GLU HG1 4451 6.319 6.045 10.023 -0.2123 -0.2214 -0.6380 59GLU HG2 4452 6.319 5.923 10.161 0.5687 2.7040 1.0799 59GLU CD 4453 6.197 5.878 9.993 0.2758 -0.5816 -0.5063 59GLU OE1 4454 6.168 5.755 10.002 0.4617 -0.0349 -0.3228 59GLU OE2 4455 6.123 5.947 9.919 -0.2531 -0.6419 -0.5031 59GLU C 4456 6.661 5.897 9.890 -0.6133 -0.3952 -0.4640 59GLU O 4457 6.744 5.912 9.981 -0.0543 -0.5472 -0.6927 60LYS N 4458 6.694 5.833 9.777 -0.0487 0.3072 -0.4815 60LYS HN 4459 6.624 5.816 9.709 -2.0175 -1.1928 1.7685 60LYS CA 4460 6.822 5.769 9.754 -0.7862 -0.2481 0.0158 60LYS HA 4461 6.896 5.804 9.824 -0.5694 -0.8574 0.0958 60LYS CB 4462 6.807 5.616 9.754 0.1004 -0.2302 -0.1024 60LYS HB1 4463 6.913 5.589 9.735 -0.0792 0.8793 -3.2916 60LYS HB2 4464 6.746 5.583 9.668 0.0451 1.0407 -0.5699 60LYS CG 4465 6.761 5.548 9.877 -0.1404 0.0807 -0.6984 60LYS HG1 4466 6.772 5.438 9.866 -1.8328 -0.0250 -1.6473 60LYS HG2 4467 6.655 5.579 9.890 0.6570 2.7719 0.1283 60LYS CD 4468 6.851 5.585 10.003 0.3867 -0.0077 0.7032 60LYS HD1 4469 6.869 5.694 9.999 0.1757 0.0546 1.3502 60LYS HD2 4470 6.946 5.530 9.983 -0.1243 -0.9608 0.8495 60LYS CE 4471 6.788 5.542 10.135 -0.1840 -0.1467 0.2951 60LYS HE1 4472 6.828 5.441 10.159 4.0893 0.6521 -2.3248 60LYS HE2 4473 6.677 5.544 10.131 -0.2241 -1.1188 0.5835 60LYS NZ 4474 6.845 5.625 10.249 0.2124 -0.3076 -0.3560 60LYS HZ1 4475 6.942 5.658 10.231 0.0420 -0.0003 -0.7313 60LYS HZ2 4476 6.843 5.573 10.339 5.0833 -1.6405 -0.7164 60LYS HZ3 4477 6.795 5.716 10.259 1.3039 0.2907 -0.2536 60LYS C 4478 6.872 5.832 9.624 -0.6824 0.8820 -0.0631 60LYS O 4479 6.959 5.776 9.555 0.5626 0.0919 0.5761 61ARG N 4480 6.807 5.944 9.586 -0.2822 0.1586 -0.0641 61ARG HN 4481 6.747 5.982 9.655 0.8451 1.0119 0.4824 61ARG CA 4482 6.842 6.036 9.476 0.4271 -0.2918 -0.0058 61ARG HA 4483 6.803 5.993 9.385 -0.4121 1.5293 -0.5356 61ARG CB 4484 6.760 6.169 9.490 -0.3481 -0.1170 0.1958 61ARG HB1 4485 6.654 6.143 9.465 -1.1206 0.3560 2.7303 61ARG HB2 4486 6.788 6.242 9.411 -0.0718 -1.1719 -0.7083 61ARG CG 4487 6.767 6.223 9.631 0.5058 0.0061 -0.4111 61ARG HG1 4488 6.873 6.224 9.663 0.7446 -0.3839 -1.1680 61ARG HG2 4489 6.716 6.155 9.702 1.0034 0.5192 0.4619 61ARG CD 4490 6.692 6.355 9.640 0.3306 0.4897 -0.0150 61ARG HD1 4491 6.652 6.370 9.743 -1.4471 0.3755 -0.6608 61ARG HD2 4492 6.600 6.368 9.580 -0.3432 2.3566 1.3413 61ARG NE 4493 6.786 6.463 9.605 0.0046 0.3982 -0.6963 61ARG HE 4494 6.880 6.428 9.603 0.2862 1.0953 0.0376 61ARG CZ 4495 6.761 6.556 9.518 -0.6859 -0.6692 -0.1898 61ARG NH1 4496 6.638 6.609 9.500 0.0636 -0.2604 0.7574 61ARG HH11 4497 6.557 6.573 9.545 1.2123 -0.4526 2.7741 61ARG HH12 4498 6.629 6.697 9.452 1.3992 0.3666 1.5928 61ARG NH2 4499 6.868 6.597 9.445 -0.5031 0.5644 -0.4375 61ARG HH21 4500 6.946 6.535 9.440 -1.7308 -0.9799 -4.6003 61ARG HH22 4501 6.852 6.671 9.379 -0.7022 3.0069 2.1129 61ARG C 4502 6.988 6.064 9.443 -0.4803 -0.2426 -0.1900 61ARG O 4503 7.070 6.095 9.530 -0.0196 0.7063 0.0870 62ARG N 4504 7.026 6.066 9.316 0.0179 -0.4593 0.7867 62ARG HN 4505 6.963 6.040 9.243 0.7950 0.4869 -0.2737 62ARG CA 4506 7.161 6.098 9.271 0.3652 -0.4693 0.0743 62ARG HA 4507 7.206 6.157 9.350 1.5052 -0.5725 -0.4748 62ARG CB 4508 7.239 5.972 9.246 0.2627 -0.7424 -0.4868 62ARG HB1 4509 7.214 5.908 9.333 -1.4574 1.5246 0.7977 62ARG HB2 4510 7.348 5.993 9.240 -0.3604 2.7228 -2.1973 62ARG CG 4511 7.195 5.885 9.127 0.1957 0.0226 -0.1736 62ARG HG1 4512 7.220 5.936 9.031 -0.8127 -3.9288 -2.7515 62ARG HG2 4513 7.084 5.877 9.126 0.1650 0.4382 -0.5020 62ARG CD 4514 7.260 5.745 9.125 -0.1554 -0.0086 -0.0330 62ARG HD1 4515 7.236 5.687 9.216 -1.1851 0.0829 -0.2356 62ARG HD2 4516 7.371 5.752 9.114 0.1294 -0.5661 2.0806 62ARG NE 4517 7.192 5.668 9.014 0.3226 -0.2517 0.2396 62ARG HE 4518 7.108 5.700 8.970 1.0075 -1.2896 -1.9915 62ARG CZ 4519 7.229 5.548 8.978 0.1769 0.2004 0.3034 62ARG NH1 4520 7.323 5.482 9.040 0.2065 0.0041 0.0635 62ARG HH11 4521 7.362 5.529 9.120 -1.4159 1.1745 0.2093 62ARG HH12 4522 7.352 5.400 8.992 -3.2525 -0.4197 -1.6070 62ARG NH2 4523 7.174 5.484 8.874 -0.3390 0.0099 0.3151 62ARG HH21 4524 7.097 5.532 8.832 0.7361 1.1836 -0.3799 62ARG HH22 4525 7.174 5.384 8.869 -3.6073 -0.0252 -2.0660 62ARG C 4526 7.156 6.176 9.142 0.7200 -0.9110 0.3915 62ARG O 4527 7.050 6.183 9.084 -0.2964 0.2022 0.8164 63SER N 4528 7.266 6.243 9.104 -0.4490 0.7708 0.3511 63SER HN 4529 7.354 6.229 9.148 -1.4887 -2.1704 1.7275 63SER CA 4530 7.262 6.340 8.984 -0.0420 -0.1126 -0.4633 63SER HA 4531 7.173 6.401 8.983 -0.4572 -0.6568 1.0866 63SER CB 4532 7.390 6.418 8.973 -0.6745 0.5184 -0.1188 63SER HB1 4533 7.483 6.359 8.986 -1.4342 -0.9405 -1.0052 63SER HB2 4534 7.390 6.488 9.059 0.4703 -1.5055 1.6386 63SER OG 4535 7.401 6.494 8.851 -0.7796 0.5823 0.3124 63SER HG1 4536 7.371 6.581 8.876 -1.9577 0.1871 0.3431 63SER C 4537 7.237 6.259 8.852 0.0045 0.4841 -0.2214 63SER O 4538 7.153 6.295 8.766 0.3117 -0.2524 0.4886 64ALA N 4539 7.299 6.137 8.851 -0.0047 -0.5058 0.0232 64ALA HN 4540 7.362 6.093 8.914 -1.2645 -1.8075 0.4334 64ALA CA 4541 7.287 6.045 8.743 0.9074 -0.7957 0.3033 64ALA HA 4542 7.323 6.094 8.654 2.1084 2.0052 2.1821 64ALA CB 4543 7.368 5.910 8.768 0.5338 0.2838 -0.5557 64ALA HB1 4544 7.306 5.844 8.831 -2.3869 2.5639 -0.7906 64ALA HB2 4545 7.463 5.925 8.822 -0.4941 -1.1009 1.7545 64ALA HB3 4546 7.381 5.850 8.675 -1.9955 -0.3791 -0.5532 64ALA C 4547 7.138 6.003 8.711 0.5182 -1.3993 -0.4255 64ALA O 4548 7.102 5.958 8.604 -0.8072 -0.1522 1.6006 65ASP N 4549 7.048 6.017 8.810 0.3159 -0.5929 -0.0890 65ASP HN 4550 7.075 6.040 8.903 0.8679 -1.2162 -0.0829 65ASP CA 4551 6.907 5.980 8.777 -0.5988 0.0718 -0.4085 65ASP HA 4552 6.905 5.879 8.740 -0.6654 0.1943 -0.7448 65ASP CB 4553 6.816 6.002 8.903 0.2986 0.4063 -1.0960 65ASP HB1 4554 6.708 5.995 8.877 0.1283 -0.9599 -0.1222 65ASP HB2 4555 6.837 6.104 8.943 0.8785 -0.0087 -0.2956 65ASP CG 4556 6.851 5.902 9.019 0.0686 -0.0978 0.1703 65ASP OD1 4557 6.839 5.942 9.139 0.2445 0.1350 -0.4357 65ASP OD2 4558 6.871 5.780 8.986 -0.0509 -0.9534 0.2027 65ASP C 4559 6.843 6.064 8.668 0.2386 0.5639 -0.2458 65ASP O 4560 6.764 6.015 8.581 0.0653 0.1316 -0.3215 66ILE N 4561 6.877 6.194 8.668 0.3775 0.6015 -0.2953 66ILE HN 4562 6.948 6.225 8.731 0.1684 -2.4541 1.6124 66ILE CA 4563 6.821 6.284 8.568 0.3571 0.0814 0.1182 66ILE HA 4564 6.716 6.265 8.556 -0.4204 2.2179 2.4315 66ILE CB 4565 6.834 6.437 8.600 0.4230 -0.2342 -0.4556 66ILE HB 4566 6.930 6.474 8.558 1.0572 0.0060 1.1085 66ILE CG2 4567 6.717 6.515 8.527 -0.6521 -0.3451 0.5929 66ILE HG21 4568 6.727 6.625 8.541 1.0008 -0.6349 2.2192 66ILE HG22 4569 6.618 6.476 8.557 0.1880 -1.6883 1.7674 66ILE HG23 4570 6.732 6.510 8.417 -2.6567 4.2119 -0.0933 66ILE CG1 4571 6.813 6.462 8.750 -0.6851 0.3456 0.0358 66ILE HG11 4572 6.810 6.571 8.771 0.2053 0.7122 -1.6199 66ILE HG12 4573 6.908 6.435 8.802 -0.6804 1.5262 0.6819 66ILE CD 4574 6.685 6.408 8.813 -0.3065 -0.2307 0.0450 66ILE HD1 4575 6.591 6.461 8.786 1.1556 2.2232 -0.6456 66ILE HD2 4576 6.689 6.432 8.922 -1.8279 0.7235 -0.0838 66ILE HD3 4577 6.680 6.299 8.793 0.4564 -0.1131 -0.8669 66ILE C 4578 6.889 6.265 8.432 0.0063 0.8654 -0.4874 66ILE O 4579 6.832 6.271 8.325 -0.8207 -0.6070 -0.2473 67PHE N 4580 7.024 6.236 8.432 0.0048 -0.8797 0.0763 67PHE HN 4581 7.071 6.236 8.520 1.6731 -1.8974 -0.7726 67PHE CA 4582 7.104 6.200 8.316 -0.1728 0.1225 -0.0289 67PHE HA 4583 7.094 6.284 8.248 -0.0649 1.8638 2.0028 67PHE CB 4584 7.254 6.208 8.331 0.1723 0.8251 0.4472 67PHE HB1 4585 7.298 6.161 8.241 -0.7970 -0.2093 0.4878 67PHE HB2 4586 7.287 6.135 8.408 -1.3536 0.6627 0.9798 67PHE CG 4587 7.320 6.340 8.344 0.0349 0.1179 -1.0810 67PHE CD1 4588 7.351 6.397 8.473 -0.0928 -0.0244 -0.5035 67PHE HD1 4589 7.296 6.347 8.552 1.6230 -0.3943 0.5270 67PHE CE1 4590 7.424 6.516 8.485 -0.3472 0.2107 -0.3032 67PHE HE1 4591 7.441 6.567 8.578 0.6087 1.4846 -1.1446 67PHE CZ 4592 7.475 6.577 8.372 0.0097 -0.6138 -0.2634 67PHE HZ 4593 7.530 6.669 8.387 -0.2624 -0.7298 1.7429 67PHE CD2 4594 7.372 6.405 8.229 0.0884 -0.0503 0.1684 67PHE HD2 4595 7.349 6.360 8.133 1.0534 1.9939 -1.0723 67PHE CE2 4596 7.450 6.522 8.244 -0.4081 0.6849 -0.3833 67PHE HE2 4597 7.482 6.575 8.156 -1.4248 0.4160 -0.9338 67PHE C 4598 7.061 6.082 8.239 0.2556 -0.1953 0.0124 67PHE O 4599 7.043 6.080 8.116 0.0884 0.7962 0.0673 68ILE N 4600 7.030 5.978 8.310 -0.4259 -0.2181 -0.6070 68ILE HN 4601 7.043 5.975 8.408 -1.6794 0.3557 -0.4135 68ILE CA 4602 6.974 5.856 8.251 -0.2694 -1.0209 -0.3411 68ILE HA 4603 7.032 5.823 8.165 0.2920 -2.5713 0.5904 68ILE CB 4604 6.990 5.732 8.345 0.7273 -0.8375 0.2798 68ILE HB 4605 6.932 5.753 8.437 0.4276 -0.6296 0.0457 68ILE CG2 4606 6.948 5.599 8.275 -0.0207 -0.2920 -0.6709 68ILE HG21 4607 7.029 5.560 8.210 2.1466 0.2956 1.5241 68ILE HG22 4608 6.854 5.623 8.221 -1.3337 -0.6349 1.3328 68ILE HG23 4609 6.916 5.525 8.352 -2.1239 0.3010 -0.9090 68ILE CG1 4610 7.145 5.713 8.366 0.0558 -0.7230 -0.4197 68ILE HG11 4611 7.194 5.811 8.385 0.9702 -1.1643 -0.4691 68ILE HG12 4612 7.192 5.670 8.275 0.8259 -1.2765 0.2207 68ILE CD 4613 7.186 5.616 8.479 -0.2593 0.1066 -0.0125 68ILE HD1 4614 7.133 5.518 8.470 0.4332 -0.0421 -4.1087 68ILE HD2 4615 7.163 5.653 8.581 -2.7848 -2.7520 0.6313 68ILE HD3 4616 7.292 5.583 8.478 0.1299 1.2704 0.8017 68ILE C 4617 6.829 5.864 8.210 0.5973 0.2546 0.6323 68ILE O 4618 6.792 5.797 8.114 0.3846 0.9877 0.0554 69ALA N 4619 6.745 5.958 8.260 -0.5360 0.4896 0.3670 69ALA HN 4620 6.765 6.003 8.347 1.7737 -1.1316 0.7651 69ALA CA 4621 6.623 5.995 8.191 0.0237 -0.3343 0.1108 69ALA HA 4622 6.557 5.911 8.179 0.3019 -0.3657 -1.3116 69ALA CB 4623 6.557 6.094 8.287 -0.5600 1.1220 0.2435 69ALA HB1 4624 6.451 6.101 8.255 0.1900 -0.1985 -2.9338 69ALA HB2 4625 6.602 6.195 8.294 -0.6082 1.2432 -0.9162 69ALA HB3 4626 6.562 6.057 8.392 0.9654 -0.1529 -0.2337 69ALA C 4627 6.649 6.064 8.057 -0.0388 0.0672 0.1909 69ALA O 4628 6.576 6.048 7.962 -0.1601 0.0966 -0.3498 70SER N 4629 6.754 6.154 8.046 -0.9558 0.1526 0.5396 70SER HN 4630 6.821 6.155 8.119 -0.6646 1.0960 0.2703 70SER CA 4631 6.795 6.227 7.930 -0.2482 0.2556 -0.0978 70SER HA 4632 6.708 6.270 7.884 -0.5841 -0.4427 -0.1352 70SER CB 4633 6.893 6.338 7.968 -0.2712 0.9191 -0.3950 70SER HB1 4634 6.907 6.410 7.884 -1.9241 1.0308 -0.6152 70SER HB2 4635 6.986 6.303 8.017 0.2003 0.0317 -1.8662 70SER OG 4636 6.834 6.418 8.069 -0.1963 0.0950 -0.5586 70SER HG1 4637 6.817 6.371 8.151 0.0234 0.8843 -0.0500 70SER C 4638 6.852 6.135 7.822 -0.0426 -0.2672 -0.2763 70SER O 4639 6.825 6.161 7.704 -0.1418 -0.2871 0.2430 71LEU N 4640 6.933 6.032 7.865 0.7040 -0.1398 0.4498 71LEU HN 4641 6.966 6.035 7.959 -1.2722 1.6288 1.1408 71LEU CA 4642 6.984 5.929 7.774 -0.0667 0.3930 -0.8106 71LEU HA 4643 7.042 5.975 7.695 -0.4523 1.0510 -0.7182 71LEU CB 4644 7.091 5.841 7.838 -0.3499 0.0454 -0.4781 71LEU HB1 4645 7.099 5.743 7.786 -0.3795 0.4761 -1.3098 71LEU HB2 4646 7.051 5.829 7.941 -1.3790 2.6412 -0.5051 71LEU CG 4647 7.224 5.920 7.843 -0.3175 0.2285 0.4281 71LEU HG 4648 7.199 6.027 7.859 -2.8045 -0.3360 0.7842 71LEU CD1 4649 7.305 5.871 7.955 0.1561 0.4843 -0.0846 71LEU HD11 4650 7.255 5.898 8.050 -1.3439 0.1335 -0.7377 71LEU HD12 4651 7.397 5.932 7.965 -0.0856 1.1134 -1.4620 71LEU HD13 4652 7.329 5.762 7.955 -0.7293 0.2833 0.6667 71LEU CD2 4653 7.309 5.908 7.715 0.0681 -0.2468 -0.0386 71LEU HD21 4654 7.305 5.799 7.694 -2.0763 -0.3770 0.7924 71LEU HD22 4655 7.411 5.948 7.732 0.0705 -0.4525 0.4498 71LEU HD23 4656 7.249 5.961 7.638 -0.9282 -1.2990 -0.0169 71LEU C 4657 6.872 5.844 7.716 0.7740 -0.2318 0.0716 71LEU O 4658 6.872 5.817 7.595 0.6333 0.0379 0.6552 72ALA N 4659 6.772 5.803 7.803 0.0034 -0.3247 -0.2496 72ALA HN 4660 6.789 5.816 7.900 -0.1931 1.9883 -0.4740 72ALA CA 4661 6.657 5.728 7.760 -0.1654 0.4638 -0.6281 72ALA HA 4662 6.696 5.641 7.708 1.6912 1.1732 -0.5056 72ALA CB 4663 6.582 5.683 7.885 0.1681 0.1499 -0.0785 72ALA HB1 4664 6.520 5.592 7.869 -0.4781 0.3066 1.3375 72ALA HB2 4665 6.527 5.773 7.918 1.8768 1.1322 0.2286 72ALA HB3 4666 6.658 5.644 7.956 1.2992 -2.8253 -2.6683 72ALA C 4667 6.555 5.805 7.675 -0.2185 -0.1976 0.2491 72ALA O 4668 6.508 5.750 7.577 0.4769 -0.0140 0.1985 73VAL N 4669 6.525 5.932 7.700 0.4839 -0.0064 -0.2538 73VAL HN 4670 6.563 5.964 7.786 1.5181 -2.4206 0.2756 73VAL CA 4671 6.457 6.030 7.614 0.4852 -0.0212 -0.3260 73VAL HA 4672 6.368 5.974 7.590 -0.2912 1.6351 -1.4539 73VAL CB 4673 6.415 6.161 7.686 0.1169 -0.3200 -0.1444 73VAL HB 4674 6.500 6.213 7.735 0.9538 -1.0963 -0.7665 73VAL CG1 4675 6.348 6.260 7.585 -0.7097 0.4550 0.4083 73VAL HG11 4676 6.285 6.213 7.507 -1.0246 1.2397 0.1748 73VAL HG12 4677 6.426 6.317 7.530 0.7982 -0.2412 1.7651 73VAL HG13 4678 6.298 6.347 7.634 -0.4670 2.2982 -2.3837 73VAL CG2 4679 6.313 6.114 7.791 -0.0526 -0.0271 -0.5489 73VAL HG21 4680 6.232 6.058 7.740 0.2055 -0.8303 -0.0983 73VAL HG22 4681 6.265 6.199 7.845 0.4214 -1.1173 1.7364 73VAL HG23 4682 6.362 6.043 7.861 2.2181 -0.3327 -2.3245 73VAL C 4683 6.532 6.050 7.482 -0.8417 -0.4918 -0.5678 73VAL O 4684 6.484 6.050 7.370 -0.2949 0.5322 -0.4487 74ALA N 4685 6.669 6.059 7.483 -0.4309 0.1207 -0.3266 74ALA HN 4686 6.723 6.059 7.567 2.3416 -2.5583 -1.8923 74ALA CA 4687 6.750 6.074 7.364 -0.0919 -0.1967 -0.0968 74ALA HA 4688 6.715 6.162 7.312 1.3000 -0.6952 -2.0013 74ALA CB 4689 6.900 6.089 7.413 0.0094 0.2642 -0.2055 74ALA HB1 4690 6.962 6.111 7.323 2.1295 0.8767 1.3059 74ALA HB2 4691 6.944 6.013 7.481 0.6721 0.2960 -0.5826 74ALA HB3 4692 6.911 6.186 7.467 0.0907 1.7194 -2.6957 74ALA C 4693 6.742 5.955 7.275 0.5446 -0.4904 0.9691 74ALA O 4694 6.730 5.971 7.152 -0.0139 0.1654 0.0524 75ASP N 4695 6.746 5.828 7.325 0.4108 -0.1476 -0.0965 75ASP HN 4696 6.786 5.814 7.416 3.0892 1.6373 -0.8469 75ASP CA 4697 6.717 5.703 7.254 -0.1085 0.2163 0.1838 75ASP HA 4698 6.776 5.706 7.164 -0.9319 0.2532 -0.3684 75ASP CB 4699 6.760 5.588 7.347 0.0781 0.5330 -0.1848 75ASP HB1 4700 6.709 5.496 7.310 -1.8575 1.4383 0.1034 75ASP HB2 4701 6.728 5.596 7.453 1.4759 0.5425 0.2601 75ASP CG 4702 6.913 5.582 7.343 -0.3144 -0.1309 0.8988 75ASP OD1 4703 6.990 5.629 7.250 -0.0729 0.1778 -0.5160 75ASP OD2 4704 6.971 5.519 7.441 -0.1555 -0.0645 0.2369 75ASP C 4705 6.575 5.696 7.204 -0.8384 0.1807 0.5913 75ASP O 4706 6.549 5.648 7.090 0.2278 -0.4394 -0.0797 76LEU N 4707 6.476 5.733 7.284 0.2909 -0.2111 -0.0407 76LEU HN 4708 6.481 5.761 7.380 -0.5795 3.5352 -0.9190 76LEU CA 4709 6.330 5.733 7.251 -0.7401 0.1729 -0.1669 76LEU HA 4710 6.306 5.639 7.202 0.9535 -0.6756 0.5610 76LEU CB 4711 6.244 5.753 7.381 0.1935 -0.0369 1.0472 76LEU HB1 4712 6.138 5.779 7.359 0.5088 -1.0261 -2.1194 76LEU HB2 4713 6.275 5.840 7.442 1.8773 -0.0223 0.2237 76LEU CG 4714 6.231 5.614 7.465 0.5212 0.0099 0.2692 76LEU HG 4715 6.331 5.569 7.486 0.6913 0.8821 1.4053 76LEU CD1 4716 6.174 5.648 7.608 0.5268 -0.7309 0.9027 76LEU HD11 4717 6.160 5.560 7.674 -1.9168 -2.6213 -1.9207 76LEU HD12 4718 6.088 5.718 7.600 -0.2342 -1.6743 0.6889 76LEU HD13 4719 6.252 5.714 7.652 0.5453 1.7672 -2.4838 76LEU CD2 4720 6.133 5.508 7.403 0.0440 0.2030 -0.2505 76LEU HD21 4721 6.162 5.436 7.324 -2.0761 -0.4807 -0.4723 76LEU HD22 4722 6.045 5.558 7.356 -2.1296 -1.6310 1.6347 76LEU HD23 4723 6.097 5.445 7.487 -2.0753 1.1096 -0.4055 76LEU C 4724 6.297 5.833 7.142 -0.5095 0.6187 0.3273 76LEU O 4725 6.208 5.806 7.060 -0.2247 -0.5281 0.0972 77THR N 4726 6.372 5.942 7.136 -0.1424 -0.7202 -0.1208 77THR HN 4727 6.452 5.940 7.197 0.1147 -0.2415 -0.4346 77THR CA 4728 6.361 6.031 7.029 0.8053 0.1268 0.1088 77THR HA 4729 6.255 6.041 7.015 0.2972 -2.9542 1.0742 77THR CB 4730 6.421 6.166 7.066 -0.1527 0.4463 -0.3032 77THR HB 4731 6.521 6.155 7.113 -1.0380 -1.7724 1.2093 77THR OG1 4732 6.339 6.239 7.163 0.1259 -0.1676 -0.0804 77THR HG1 4733 6.304 6.167 7.217 -0.9643 -1.6940 -2.6710 77THR CG2 4734 6.421 6.255 6.948 -0.8998 1.0794 -0.3353 77THR HG21 4735 6.462 6.354 6.979 -0.3280 0.9997 -0.8084 77THR HG22 4736 6.322 6.276 6.904 -0.5547 2.0166 -0.6962 77THR HG23 4737 6.487 6.220 6.865 -1.5538 0.2529 -0.5220 77THR C 4738 6.396 5.976 6.896 0.9555 0.6957 0.9871 77THR O 4739 6.314 5.981 6.802 0.2564 0.0376 -0.2797 78PHE N 4740 6.519 5.917 6.883 -0.2412 0.4736 -0.3923 78PHE HN 4741 6.563 5.913 6.972 0.9488 1.6303 -0.9061 78PHE CA 4742 6.576 5.838 6.773 0.2180 -0.8466 -0.6645 78PHE HA 4743 6.587 5.905 6.689 0.7827 -1.4280 -1.0683 78PHE CB 4744 6.716 5.792 6.810 -0.3000 0.5775 -0.6844 78PHE HB1 4745 6.716 5.751 6.913 1.6063 2.6798 0.2317 78PHE HB2 4746 6.787 5.877 6.812 0.7460 -0.2602 -0.8944 78PHE CG 4747 6.787 5.702 6.718 -0.5395 -0.0957 0.4433 78PHE CD1 4748 6.826 5.745 6.593 -0.0155 0.2700 -0.3413 78PHE HD1 4749 6.795 5.843 6.560 -2.5525 -0.1619 0.5399 78PHE CE1 4750 6.902 5.661 6.510 0.4663 -0.3085 0.4979 78PHE HE1 4751 6.939 5.707 6.420 -1.1254 -2.1053 -1.1619 78PHE CZ 4752 6.931 5.528 6.546 0.1362 0.0330 -0.5324 78PHE HZ 4753 6.980 5.466 6.471 -0.0093 2.2551 -2.5876 78PHE CD2 4754 6.820 5.570 6.759 -0.2763 -0.0750 -0.1735 78PHE HD2 4755 6.798 5.538 6.860 1.6138 -2.5042 -0.4257 78PHE CE2 4756 6.876 5.477 6.668 0.0134 -0.9028 0.3003 78PHE HE2 4757 6.887 5.372 6.693 -2.8373 -0.8627 2.0979 78PHE C 4758 6.488 5.720 6.724 0.6411 0.8846 -0.6915 78PHE O 4759 6.443 5.715 6.612 0.5425 -0.5061 -0.1689 79VAL N 4760 6.454 5.625 6.810 -0.0117 -0.1492 -0.4001 79VAL HN 4761 6.484 5.638 6.904 3.0044 1.0356 -1.3864 79VAL CA 4762 6.390 5.502 6.772 0.2091 -1.1181 1.1378 79VAL HA 4763 6.443 5.468 6.684 -0.3373 0.8559 0.0004 79VAL CB 4764 6.408 5.385 6.872 0.1955 0.6032 0.1633 79VAL HB 4765 6.346 5.298 6.843 -0.4961 0.1787 2.6835 79VAL CG1 4766 6.553 5.333 6.872 0.7177 0.0201 -0.7012 79VAL HG11 4767 6.568 5.260 6.954 -2.0183 0.9711 0.7714 79VAL HG12 4768 6.613 5.423 6.897 0.2854 0.1089 0.0306 79VAL HG13 4769 6.590 5.286 6.778 0.8529 -0.9768 -0.1604 79VAL CG2 4770 6.363 5.420 7.012 0.2621 -0.6637 -0.2747 79VAL HG21 4771 6.441 5.464 7.079 0.0950 2.2827 -1.8554 79VAL HG22 4772 6.325 5.323 7.052 0.6031 -1.1812 -1.1710 79VAL HG23 4773 6.274 5.485 7.005 0.1779 -0.5067 1.7124 79VAL C 4774 6.246 5.522 6.726 0.0937 0.1814 0.0292 79VAL O 4775 6.205 5.451 6.639 -0.1206 -0.0942 0.2668 80VAL N 4776 6.166 5.619 6.770 0.7995 0.0014 -0.2082 80VAL HN 4777 6.187 5.679 6.847 0.2301 0.0449 -0.0881 80VAL CA 4778 6.037 5.649 6.704 0.1066 -0.3501 -0.2203 80VAL HA 4779 5.982 5.556 6.701 -0.4827 0.0003 -0.4241 80VAL CB 4780 5.967 5.748 6.804 0.2414 0.5348 0.4870 80VAL HB 4781 6.028 5.840 6.800 -1.1277 1.4182 -1.4324 80VAL CG1 4782 5.826 5.792 6.737 -0.1608 1.1174 -0.6321 80VAL HG11 4783 5.854 5.860 6.653 2.0345 -1.4678 -2.1810 80VAL HG12 4784 5.772 5.842 6.819 0.4317 -1.8301 1.7374 80VAL HG13 4785 5.772 5.698 6.715 -1.8965 1.4170 1.9546 80VAL CG2 4786 5.949 5.680 6.938 -0.0449 0.7192 0.1489 80VAL HG21 4787 6.039 5.621 6.965 1.2439 2.1628 -0.8795 80VAL HG22 4788 5.862 5.611 6.937 0.2234 0.2224 2.7488 80VAL HG23 4789 5.918 5.756 7.013 -1.1094 -0.8790 1.4280 80VAL C 4790 6.037 5.701 6.560 -0.2255 0.1688 -0.4015 80VAL O 4791 5.947 5.684 6.482 -0.4211 -0.4015 0.6498 81THR N 4792 6.152 5.750 6.524 -0.5558 -0.3923 -0.3268 81THR HN 4793 6.220 5.757 6.597 -1.0711 -0.4154 0.1647 81THR CA 4794 6.185 5.816 6.399 -0.6413 -0.1702 -0.6555 81THR HA 4795 6.095 5.838 6.345 -0.6714 1.3224 -0.0623 81THR CB 4796 6.263 5.951 6.408 0.2412 0.0070 -0.0414 81THR HB 4797 6.268 5.990 6.512 -0.0356 -0.4283 0.1327 81THR OG1 4798 6.206 6.050 6.319 0.0333 0.8352 -0.4391 81THR HG1 4799 6.124 6.070 6.363 -1.1602 1.2565 -2.7167 81THR CG2 4800 6.414 5.942 6.368 -0.3719 -0.4511 0.8532 81THR HG21 4801 6.479 5.865 6.413 1.0246 0.4787 0.4946 81THR HG22 4802 6.465 6.039 6.386 -0.8664 0.3464 -1.5421 81THR HG23 4803 6.406 5.945 6.257 -0.8866 -0.7948 0.8777 81THR C 4804 6.263 5.719 6.316 0.8533 -0.4859 0.1764 81THR O 4805 6.260 5.730 6.193 0.0963 0.2071 0.0516 82LEU N 4806 6.321 5.613 6.376 -0.0848 0.1498 -0.1534 82LEU HN 4807 6.309 5.606 6.475 0.8666 1.9996 0.1397 82LEU CA 4808 6.406 5.511 6.305 0.5366 -0.2802 -0.0532 82LEU HA 4809 6.481 5.569 6.254 0.1592 -0.8957 -1.3407 82LEU CB 4810 6.496 5.428 6.394 -0.8014 0.4338 0.0483 82LEU HB1 4811 6.426 5.370 6.458 -0.8241 -1.0882 -1.3077 82LEU HB2 4812 6.558 5.496 6.456 0.2768 -2.4328 2.3301 82LEU CG 4813 6.576 5.316 6.328 0.4054 -0.1912 0.3218 82LEU HG 4814 6.507 5.250 6.271 0.0561 -0.4172 0.9970 82LEU CD1 4815 6.681 5.390 6.241 0.0304 0.2276 -0.3584 82LEU HD11 4816 6.739 5.309 6.192 1.0904 0.5766 0.2747 82LEU HD12 4817 6.750 5.431 6.318 -1.5945 -1.1315 1.9339 82LEU HD13 4818 6.638 5.462 6.168 3.4473 0.4569 -2.4054 82LEU CD2 4819 6.641 5.227 6.427 0.3583 -0.3160 -0.5702 82LEU HD21 4820 6.573 5.174 6.497 1.7769 -1.6998 -0.1722 82LEU HD22 4821 6.707 5.292 6.489 -0.3877 -2.0462 2.1972 82LEU HD23 4822 6.702 5.149 6.377 -0.9957 -0.9822 -1.2010 82LEU C 4823 6.341 5.445 6.185 -0.0873 -0.2621 0.5343 82LEU O 4824 6.396 5.445 6.073 0.1519 -0.1026 -0.0077 83PRO N 4825 6.212 5.396 6.201 -0.1636 0.2856 -0.0238 83PRO CD 4826 6.143 5.368 6.328 -0.2106 -0.5967 -0.0790 83PRO HD1 4827 6.084 5.455 6.364 0.3333 0.3298 -1.3714 83PRO HD2 4828 6.207 5.325 6.408 -0.2081 -0.3683 0.0422 83PRO CA 4829 6.130 5.348 6.096 0.2013 0.4605 0.5324 83PRO HA 4830 6.186 5.262 6.062 -0.7441 -0.7660 1.9558 83PRO CB 4831 5.995 5.305 6.148 0.0767 0.1254 -0.2684 83PRO HB1 4832 5.945 5.225 6.089 -0.8774 1.3870 -1.2429 83PRO HB2 4833 5.925 5.390 6.162 2.2729 1.8817 0.5632 83PRO CG 4834 6.030 5.264 6.286 -0.8675 -0.4064 -0.4605 83PRO HG1 4835 5.944 5.267 6.356 -0.7076 2.1441 -0.2848 83PRO HG2 4836 6.079 5.164 6.297 -0.7750 -0.1314 2.1093 83PRO C 4837 6.108 5.435 5.972 -0.2759 0.3315 0.0641 83PRO O 4838 6.097 5.375 5.869 0.2061 0.3134 0.6810 84LEU N 4839 6.109 5.569 5.984 -0.1250 -0.3605 0.2021 84LEU HN 4840 6.139 5.620 6.063 0.9674 1.8238 -1.5192 84LEU CA 4841 6.094 5.648 5.862 -0.1689 0.9283 0.6547 84LEU HA 4842 6.011 5.615 5.800 0.5260 -0.9953 0.6658 84LEU CB 4843 6.074 5.790 5.897 0.0250 0.7092 0.8479 84LEU HB1 4844 6.051 5.861 5.815 0.1803 0.6167 0.7238 84LEU HB2 4845 6.160 5.835 5.952 -0.2674 2.4495 -0.0401 84LEU CG 4846 5.958 5.826 5.996 0.2254 -0.3064 0.9033 84LEU HG 4847 5.970 5.765 6.088 0.8909 -2.1451 -0.3498 84LEU CD1 4848 5.980 5.978 6.020 -0.6590 -0.4656 -0.0086 84LEU HD11 4849 6.003 6.027 5.923 0.3307 0.1714 0.5361 84LEU HD12 4850 6.064 5.985 6.092 2.2406 1.3297 -3.2515 84LEU HD13 4851 5.881 6.011 6.059 -1.2388 -0.0972 -1.6949 84LEU CD2 4852 5.822 5.795 5.936 -0.1781 -0.3475 -0.1203 84LEU HD21 4853 5.801 5.847 5.840 -2.5410 -0.1218 0.4735 84LEU HD22 4854 5.742 5.815 6.010 -0.7083 -0.3462 -0.6833 84LEU HD23 4855 5.806 5.686 5.919 1.0894 -0.1644 -2.9945 84LEU C 4856 6.218 5.626 5.764 0.9859 0.0307 0.7419 84LEU O 4857 6.195 5.614 5.637 0.0792 -0.3079 0.1165 85TRP N 4858 6.340 5.610 5.813 -0.1400 0.3037 -0.5206 85TRP HN 4859 6.345 5.619 5.912 -1.0850 0.0638 -0.4441 85TRP CA 4860 6.460 5.590 5.730 -0.3869 -0.3575 0.8689 85TRP HA 4861 6.442 5.659 5.649 -1.3943 -2.1407 -0.5171 85TRP CB 4862 6.587 5.628 5.813 -0.2408 0.6320 -0.0081 85TRP HB1 4863 6.682 5.606 5.760 0.5167 1.7873 0.8395 85TRP HB2 4864 6.578 5.553 5.895 -0.3370 -0.7860 -1.2617 85TRP CG 4865 6.581 5.770 5.860 0.0273 0.4888 0.2633 85TRP CD1 4866 6.554 5.820 5.986 -0.2055 -0.3456 -0.0415 85TRP HD1 4867 6.512 5.769 6.071 -0.2766 1.8715 1.3579 85TRP NE1 4868 6.562 5.966 5.979 0.9143 0.4301 -0.0474 85TRP HE1 4869 6.508 6.034 6.024 1.7643 0.9308 0.2297 85TRP CE2 4870 6.600 6.000 5.857 0.5884 0.0982 -0.2358 85TRP CD2 4871 6.618 5.881 5.778 -0.4421 0.4320 0.5814 85TRP CE3 4872 6.641 5.894 5.640 -0.5701 0.2072 1.3445 85TRP HE3 4873 6.636 5.810 5.572 -1.5976 0.3362 1.2423 85TRP CZ3 4874 6.670 6.021 5.592 0.4676 -0.2858 -0.2254 85TRP HZ3 4875 6.703 6.032 5.490 0.2036 -1.8034 -0.4937 85TRP CZ2 4876 6.623 6.128 5.805 0.1091 0.5816 0.1538 85TRP HZ2 4877 6.607 6.225 5.848 -1.8778 0.3007 0.1327 85TRP CH2 4878 6.674 6.133 5.678 0.1541 -0.2413 0.8042 85TRP HH2 4879 6.687 6.229 5.630 -1.5478 -0.2847 0.1886 85TRP C 4880 6.467 5.444 5.681 -0.1236 0.7817 -0.2877 85TRP O 4881 6.506 5.416 5.561 0.1757 0.8339 -0.2736 86ALA N 4882 6.420 5.351 5.770 0.2238 -0.4992 -0.0138 86ALA HN 4883 6.396 5.373 5.865 -1.2475 0.4314 -0.5571 86ALA CA 4884 6.402 5.208 5.733 -0.3219 -0.3908 -0.0108 86ALA HA 4885 6.500 5.184 5.694 0.1930 2.2618 -0.5563 86ALA CB 4886 6.354 5.130 5.855 -0.3678 0.1239 -0.1352 86ALA HB1 4887 6.432 5.135 5.934 0.6775 0.2546 -1.1600 86ALA HB2 4888 6.325 5.024 5.841 1.3087 -0.3765 0.0382 86ALA HB3 4889 6.260 5.177 5.892 -0.1619 1.0273 -0.7334 86ALA C 4890 6.302 5.182 5.622 -0.5199 0.0090 -0.5008 86ALA O 4891 6.339 5.117 5.523 -0.3970 0.0372 0.2320 87THR N 4892 6.184 5.245 5.629 -0.0892 0.4980 0.2896 87THR HN 4893 6.150 5.293 5.709 1.6901 1.3448 0.5811 87THR CA 4894 6.086 5.252 5.522 -0.3719 -0.1677 -0.2972 87THR HA 4895 6.065 5.151 5.488 1.5303 -0.6528 -0.1966 87THR CB 4896 5.957 5.320 5.563 -0.3913 0.3314 0.3250 87THR HB 4897 5.975 5.430 5.573 -0.2761 0.3886 -0.5035 87THR OG1 4898 5.906 5.272 5.683 -0.2820 -0.1719 0.0383 87THR HG1 4899 5.941 5.316 5.762 0.2117 2.0694 -1.3300 87THR CG2 4900 5.849 5.308 5.451 -0.7692 0.9988 0.4556 87THR HG21 4901 5.792 5.213 5.446 -0.0603 0.5993 -0.3689 87THR HG22 4902 5.896 5.339 5.355 0.7673 -0.5473 0.6417 87THR HG23 4903 5.776 5.389 5.470 -1.1145 0.5217 1.1748 87THR C 4904 6.137 5.311 5.389 0.0454 0.0370 -0.5186 87THR O 4905 6.111 5.245 5.286 0.5601 0.2986 -0.2734 88TYR N 4906 6.208 5.427 5.390 -0.1018 -0.1236 -0.0755 88TYR HN 4907 6.224 5.491 5.464 1.1960 1.6210 -1.7523 88TYR CA 4908 6.281 5.481 5.276 -0.0457 -0.3460 0.2864 88TYR HA 4909 6.209 5.513 5.202 -1.2394 -0.9867 1.1152 88TYR CB 4910 6.349 5.613 5.327 -0.6269 -0.0308 -0.2300 88TYR HB1 4911 6.395 5.588 5.425 1.5788 -1.4572 -1.5573 88TYR HB2 4912 6.270 5.691 5.337 0.3764 1.2281 -1.6370 88TYR CG 4913 6.461 5.667 5.245 -0.2711 0.0137 0.7248 88TYR CD1 4914 6.438 5.750 5.135 0.0001 0.2846 -0.5762 88TYR HD1 4915 6.332 5.763 5.118 -0.2394 -0.0669 0.5537 88TYR CE1 4916 6.540 5.805 5.055 0.2656 -0.2219 -0.2986 88TYR HE1 4917 6.513 5.867 4.971 -1.2118 -0.0357 0.2811 88TYR CZ 4918 6.674 5.776 5.079 -0.1756 0.5105 -0.2538 88TYR OH 4919 6.787 5.807 5.004 0.5439 0.8397 -0.1729 88TYR HH 4920 6.756 5.844 4.921 -0.5696 -0.8882 -0.5632 88TYR CD2 4921 6.597 5.654 5.280 0.2248 0.3212 -0.1590 88TYR HD2 4922 6.617 5.611 5.377 -2.0253 1.7650 1.0384 88TYR CE2 4923 6.703 5.702 5.196 0.5063 -0.1760 -0.1004 88TYR HE2 4924 6.804 5.707 5.235 -0.1157 -1.2469 1.7497 88TYR C 4925 6.377 5.394 5.210 0.4020 0.7592 0.0946 88TYR O 4926 6.381 5.380 5.089 0.4789 0.0800 -0.1659 89THR N 4927 6.469 5.329 5.288 0.2752 0.0357 -0.0915 89THR HN 4928 6.456 5.349 5.385 -1.8046 0.3769 -0.3979 89THR CA 4929 6.555 5.217 5.246 0.5967 -0.2142 -0.0729 89THR HA 4930 6.618 5.239 5.161 2.3231 -0.8623 0.9834 89THR CB 4931 6.640 5.168 5.356 -0.0870 0.1562 0.3060 89THR HB 4932 6.584 5.134 5.446 -1.8582 0.4936 -0.6374 89THR OG1 4933 6.719 5.275 5.405 0.6191 0.0962 0.2359 89THR HG1 4934 6.668 5.355 5.418 1.8182 0.9532 -0.1553 89THR CG2 4935 6.743 5.066 5.297 0.6475 0.0135 0.4444 89THR HG21 4936 6.687 4.980 5.255 0.5842 0.4239 -0.3379 89THR HG22 4937 6.820 5.042 5.373 1.5482 -0.0557 -0.4646 89THR HG23 4938 6.790 5.116 5.209 -2.8096 -0.7461 -2.0622 89THR C 4939 6.469 5.099 5.204 -0.3780 0.0837 -0.1612 89THR O 4940 6.500 5.048 5.093 -0.0575 -0.4089 -0.2398 90TYR N 4941 6.363 5.052 5.276 -0.3235 0.3426 -0.0976 90TYR HN 4942 6.341 5.086 5.367 1.7286 1.9422 -0.1176 90TYR CA 4943 6.286 4.937 5.223 0.3168 -0.1613 0.5140 90TYR HA 4944 6.340 4.844 5.218 0.0148 -0.2696 -1.6085 90TYR CB 4945 6.178 4.913 5.330 0.3466 0.0856 -0.5622 90TYR HB1 4946 6.115 5.005 5.329 -1.7031 -1.2354 0.3805 90TYR HB2 4947 6.220 4.911 5.433 -1.1976 0.7604 0.1041 90TYR CG 4948 6.084 4.799 5.299 0.0232 0.2742 -0.0612 90TYR CD1 4949 6.140 4.673 5.299 -0.9825 0.5326 0.2840 90TYR HD1 4950 6.246 4.652 5.310 -1.4452 -2.7603 -0.2665 90TYR CE1 4951 6.060 4.555 5.257 0.5522 -0.3160 0.5008 90TYR HE1 4952 6.109 4.460 5.241 0.2668 -0.5828 1.1832 90TYR CZ 4953 5.928 4.577 5.225 -0.3467 -0.0043 0.3537 90TYR OH 4954 5.844 4.465 5.199 0.8259 -0.5025 0.0788 90TYR HH 4955 5.869 4.386 5.246 1.4147 -1.6845 -2.0763 90TYR CD2 4956 5.945 4.814 5.272 0.0802 -0.4512 -0.3289 90TYR HD2 4957 5.890 4.906 5.276 -2.2866 -1.8044 -0.2045 90TYR CE2 4958 5.870 4.704 5.232 -0.0749 -0.2738 0.3598 90TYR HE2 4959 5.763 4.716 5.221 0.0366 0.3357 -0.0546 90TYR C 4960 6.224 4.949 5.082 0.0191 -0.6068 0.1803 90TYR O 4961 6.223 4.855 5.006 -0.4744 0.6980 -0.1366 91ARG N 4962 6.179 5.069 5.044 0.4241 0.2370 0.2105 91ARG HN 4963 6.184 5.138 5.115 -1.1508 0.5978 -0.0037 91ARG CA 4964 6.114 5.117 4.923 0.2454 -0.0151 -0.2444 91ARG HA 4965 6.063 5.034 4.876 3.4246 -2.8659 0.8950 91ARG CB 4966 6.006 5.220 4.951 0.3266 0.2277 -0.4248 91ARG HB1 4967 5.969 5.276 4.863 -2.0250 -2.2470 -1.1755 91ARG HB2 4968 6.053 5.297 5.015 0.0502 0.2958 -0.3010 91ARG CG 4969 5.893 5.173 5.042 0.2726 -0.6890 -0.0002 91ARG HG1 4970 5.814 5.250 5.055 -0.7231 -1.3147 -2.0658 91ARG HG2 4971 5.928 5.141 5.143 -2.2566 0.1110 1.2153 91ARG CD 4972 5.822 5.050 4.994 1.0858 0.2479 0.3036 91ARG HD1 4973 5.874 4.953 5.007 -0.4469 -0.7165 -0.6351 91ARG HD2 4974 5.800 5.062 4.886 -0.8160 -1.1170 0.4897 91ARG NE 4975 5.687 5.041 5.062 0.8128 0.0109 0.5087 91ARG HE 4976 5.656 5.123 5.109 1.0489 1.2892 -1.4655 91ARG CZ 4977 5.603 4.940 5.057 -0.3607 0.2163 0.4659 91ARG NH1 4978 5.637 4.835 4.987 -0.4225 -0.2153 0.1022 91ARG HH11 4979 5.583 4.753 5.008 0.1433 -1.5009 -2.9755 91ARG HH12 4980 5.701 4.845 4.911 -1.3144 0.9306 -0.5410 91ARG NH2 4981 5.500 4.928 5.133 -0.1472 -0.5878 -0.0586 91ARG HH21 4982 5.470 5.001 5.194 0.8872 -1.7120 1.9044 91ARG HH22 4983 5.455 4.839 5.135 -2.3915 0.3376 4.4959 91ARG C 4984 6.209 5.173 4.820 0.1070 0.1441 -0.8683 91ARG O 4985 6.181 5.271 4.745 0.2840 -0.6554 0.1985 92ASP N 4986 6.332 5.111 4.822 -0.3469 0.2953 0.0629 92ASP HN 4987 6.348 5.040 4.890 0.8421 -0.7006 -1.2024 92ASP CA 4988 6.437 5.126 4.723 -0.0196 0.1740 0.9471 92ASP HA 4989 6.524 5.073 4.760 -2.4887 -2.2888 3.7167 92ASP CB 4990 6.397 5.072 4.581 -0.8708 -0.1932 -0.1343 92ASP HB1 4991 6.482 5.088 4.511 -1.5230 -3.7055 -1.9479 92ASP HB2 4992 6.307 5.120 4.537 -1.3321 0.0389 1.0180 92ASP CG 4993 6.393 4.924 4.576 0.2059 -0.2031 -1.2292 92ASP OD1 4994 6.426 4.864 4.677 0.2424 0.1545 -0.9327 92ASP OD2 4995 6.342 4.868 4.479 0.1645 0.5004 -0.5736 92ASP C 4996 6.494 5.267 4.716 -0.6516 0.0664 -0.2891 92ASP O 4997 6.547 5.314 4.618 0.0595 0.0036 0.2085 93TYR N 4998 6.484 5.337 4.828 -0.2003 0.8129 -0.7238 93TYR HN 4999 6.447 5.304 4.914 1.5140 -2.0015 -0.9424 93TYR CA 5000 6.533 5.475 4.838 -0.7670 0.3600 -0.6622 93TYR HA 5001 6.548 5.482 4.945 0.4813 -1.0136 -0.7191 93TYR CB 5002 6.676 5.498 4.785 -1.0959 0.5047 0.1567 93TYR HB1 5003 6.713 5.601 4.806 -0.3377 0.5678 -1.3105 93TYR HB2 5004 6.693 5.473 4.678 1.1713 -4.8631 1.3989 93TYR CG 5005 6.781 5.416 4.861 0.4063 0.5878 0.2275 93TYR CD1 5006 6.798 5.417 5.002 0.3881 -0.3447 0.5827 93TYR HD1 5007 6.729 5.476 5.060 -1.1295 -2.7507 1.3777 93TYR CE1 5008 6.896 5.342 5.069 -0.0558 0.6419 -0.3522 93TYR HE1 5009 6.920 5.353 5.174 0.2271 -1.3651 -0.1738 93TYR CZ 5010 6.963 5.243 4.996 -0.3998 -0.2894 0.0789 93TYR OH 5011 7.056 5.158 5.055 -0.0814 0.2576 -0.0010 93TYR HH 5012 7.057 5.078 5.002 -0.6444 1.2073 -1.5143 93TYR CD2 5013 6.866 5.325 4.785 0.1252 0.1286 -0.3450 93TYR HD2 5014 6.864 5.330 4.677 -2.8815 1.2043 -0.3452 93TYR CE2 5015 6.946 5.237 4.856 0.1357 0.5046 0.4790 93TYR HE2 5016 7.002 5.166 4.796 -0.8442 -0.6315 0.8702 93TYR C 5017 6.433 5.583 4.794 -0.6907 0.5403 0.4876 93TYR O 5018 6.471 5.679 4.728 -0.0189 0.2524 -0.2432 94ASP N 5019 6.303 5.577 4.818 0.4505 0.2757 -0.2540 94ASP HN 5020 6.283 5.515 4.894 -0.7364 1.3312 0.3333 94ASP CA 5021 6.200 5.671 4.786 -0.0151 -0.1724 0.5034 94ASP HA 5022 6.245 5.759 4.741 -1.1003 -0.4766 -1.3237 94ASP CB 5023 6.105 5.601 4.686 -0.5620 -0.5408 0.5853 94ASP HB1 5024 6.033 5.534 4.737 -3.2269 1.5443 -0.2157 94ASP HB2 5025 6.164 5.546 4.610 -0.4407 -1.3091 1.2219 94ASP CG 5026 6.022 5.699 4.612 0.7220 -0.3592 -0.3465 94ASP OD1 5027 6.033 5.825 4.631 0.3042 0.2064 -0.5908 94ASP OD2 5028 5.937 5.650 4.528 0.2084 -0.1564 0.2935 94ASP C 5029 6.138 5.722 4.917 0.4609 0.7116 0.0864 94ASP O 5030 6.092 5.648 4.998 -0.0686 -0.1191 -0.1054 95TRP N 5031 6.142 5.855 4.937 0.0312 0.6492 0.0977 95TRP HN 5032 6.195 5.913 4.875 -2.6666 1.6466 -1.4624 95TRP CA 5033 6.083 5.928 5.049 -1.2177 -0.2364 -0.3384 95TRP HA 5034 6.086 5.871 5.140 0.3565 0.2131 -0.0688 95TRP CB 5035 6.163 6.060 5.075 0.4178 -0.3214 0.1947 95TRP HB1 5036 6.147 6.126 4.987 0.1389 0.1268 0.5763 95TRP HB2 5037 6.271 6.034 5.073 -0.0228 -2.2899 -0.2311 95TRP CG 5038 6.122 6.136 5.203 -0.6431 0.2115 -0.2704 95TRP CD1 5039 6.049 6.249 5.226 0.0351 -0.3887 0.0368 95TRP HD1 5040 5.986 6.294 5.151 -2.0269 -0.4853 1.6267 95TRP NE1 5041 6.022 6.264 5.355 -0.6985 0.4947 -0.3194 95TRP HE1 5042 5.974 6.334 5.404 -0.1093 1.9437 -1.6888 95TRP CE2 5043 6.111 6.178 5.430 0.0747 -0.3470 -0.2549 95TRP CD2 5044 6.167 6.092 5.333 -0.7300 -0.0664 -0.2495 95TRP CE3 5045 6.250 5.993 5.375 -0.0921 0.1785 0.2888 95TRP HE3 5046 6.295 5.934 5.297 0.7657 0.9249 0.2042 95TRP CZ3 5047 6.280 5.977 5.512 0.0687 0.1335 -0.3341 95TRP HZ3 5048 6.347 5.898 5.542 0.7541 0.2905 -1.4200 95TRP CZ2 5049 6.131 6.167 5.570 0.1586 0.7086 0.1564 95TRP HZ2 5050 6.088 6.233 5.643 1.7213 2.3705 -0.3466 95TRP CH2 5051 6.220 6.064 5.607 0.4690 0.7685 -0.0683 95TRP HH2 5052 6.256 6.074 5.708 -2.8970 0.8769 1.2485 95TRP C 5053 5.940 5.968 5.024 0.4937 0.6652 -0.1889 95TRP O 5054 5.912 6.029 4.919 -0.7902 -0.3810 -0.6020 96PRO N 5055 5.837 5.939 5.108 -0.0016 -0.9616 -0.0592 96PRO CD 5056 5.853 5.815 5.194 0.0705 0.6859 -0.6335 96PRO HD1 5057 5.915 5.842 5.283 0.4360 -1.3135 -0.2386 96PRO HD2 5058 5.912 5.734 5.146 1.3525 0.9519 0.4371 96PRO CA 5059 5.693 5.959 5.078 -0.9671 0.3073 -0.6806 96PRO HA 5060 5.675 5.997 4.978 1.0395 -0.3903 -1.3466 96PRO CB 5061 5.639 5.808 5.089 -0.1533 -0.2032 -0.1096 96PRO HB1 5062 5.668 5.762 4.992 -0.1126 0.9684 -0.6624 96PRO HB2 5063 5.531 5.809 5.114 0.2591 1.2390 1.8843 96PRO CG 5064 5.715 5.760 5.213 -0.2519 -0.4308 -0.1660 96PRO HG1 5065 5.676 5.802 5.308 1.5003 1.2700 -0.1342 96PRO HG2 5066 5.725 5.651 5.233 -0.8270 -0.5129 -0.2951 96PRO C 5067 5.631 6.037 5.192 0.2096 -1.1818 0.2579 96PRO O 5068 5.506 6.060 5.182 -0.3658 -0.4804 -0.2260 97PHE N 5069 5.701 6.082 5.300 0.1363 -0.5803 -0.1775 97PHE HN 5070 5.798 6.063 5.303 1.2884 4.0735 0.3021 97PHE CA 5071 5.659 6.151 5.423 0.9755 0.0915 -0.4462 97PHE HA 5072 5.555 6.123 5.433 1.7770 -3.2835 -0.2083 97PHE CB 5073 5.750 6.116 5.539 0.4657 0.6431 -0.2310 97PHE HB1 5074 5.722 6.164 5.635 -3.3313 -1.1813 -0.2566 97PHE HB2 5075 5.858 6.135 5.523 1.7335 -3.2550 2.2419 97PHE CG 5076 5.745 5.968 5.565 -0.7974 -0.1574 0.1177 97PHE CD1 5077 5.638 5.893 5.610 0.5045 -0.3009 -0.2358 97PHE HD1 5078 5.550 5.949 5.640 -1.1197 -2.4560 -0.7822 97PHE CE1 5079 5.649 5.763 5.639 -0.1575 0.6570 0.0068 97PHE HE1 5080 5.562 5.705 5.666 1.4858 -2.7782 -1.4818 97PHE CZ 5081 5.764 5.695 5.599 0.3174 -0.5127 -0.8423 97PHE HZ 5082 5.760 5.587 5.610 -1.6816 -0.2878 1.2649 97PHE CD2 5083 5.869 5.900 5.536 0.0504 0.0788 0.2487 97PHE HD2 5084 5.958 5.951 5.501 0.4776 -0.8348 -0.0353 97PHE CE2 5085 5.875 5.761 5.557 0.4178 -0.0533 -0.4089 97PHE HE2 5086 5.965 5.709 5.526 0.2208 -0.3884 -0.4254 97PHE C 5087 5.651 6.308 5.411 -0.4950 -0.0243 -0.2712 97PHE O 5088 5.591 6.377 5.497 -0.5986 -0.1538 0.6283 98GLY N 5089 5.710 6.364 5.304 0.2819 -0.1418 -0.5312 98GLY HN 5090 5.746 6.301 5.236 -2.2426 -0.8381 -1.3464 98GLY CA 5091 5.708 6.508 5.282 -0.4319 0.3402 0.3708 98GLY HA1 5092 5.621 6.546 5.334 -0.8529 0.3631 -0.3331 98GLY HA2 5093 5.695 6.534 5.178 -0.3531 2.0548 0.7681 98GLY C 5094 5.824 6.584 5.323 0.4604 -1.1055 0.1487 98GLY O 5095 5.900 6.537 5.405 0.1337 -0.4116 0.2593 99THR N 5096 5.841 6.706 5.270 0.4472 0.3711 -0.4396 99THR HN 5097 5.780 6.734 5.197 -0.3910 -0.9164 -0.2594 99THR CA 5098 5.944 6.804 5.324 0.4679 -0.1705 -0.6768 99THR HA 5099 6.041 6.766 5.299 0.8330 0.8133 -0.7967 99THR CB 5100 5.935 6.942 5.260 -0.7673 0.9087 -1.3459 99THR HB 5101 5.862 7.013 5.305 0.1897 -0.1883 2.2086 99THR OG1 5102 5.904 6.930 5.125 0.4268 0.0261 -0.2244 99THR HG1 5103 5.973 6.876 5.084 -0.0173 -1.0929 0.4630 99THR CG2 5104 6.079 7.004 5.265 -0.4850 -0.4033 0.1837 99THR HG21 5105 6.113 7.030 5.368 0.7028 3.4419 -1.0023 99THR HG22 5106 6.073 7.106 5.220 0.8707 0.2915 1.5129 99THR HG23 5107 6.152 6.952 5.200 3.0777 2.8968 1.1772 99THR C 5108 5.953 6.832 5.472 0.3575 -0.8590 0.2887 99THR O 5109 6.065 6.821 5.522 0.0724 -0.5544 -0.1895 100PHE N 5110 5.847 6.879 5.544 -0.1949 0.4870 -0.2748 100PHE HN 5111 5.755 6.889 5.507 -0.2758 -1.7577 -0.8418 100PHE CA 5112 5.858 6.898 5.683 0.2210 0.3154 -0.4513 100PHE HA 5113 5.936 6.971 5.697 1.5327 -1.0630 -0.3233 100PHE CB 5114 5.718 6.953 5.728 -0.4609 -0.1449 -0.1102 100PHE HB1 5115 5.639 6.875 5.719 -2.2614 1.3424 1.8292 100PHE HB2 5116 5.691 7.037 5.660 -2.1299 -1.4607 -1.1667 100PHE CG 5117 5.726 6.994 5.872 -0.1740 -0.5984 -0.4092 100PHE CD1 5118 5.810 7.103 5.906 -0.0408 0.4792 -0.1651 100PHE HD1 5119 5.839 7.166 5.822 1.0667 -0.2735 -0.3738 100PHE CE1 5120 5.834 7.129 6.038 -0.4538 0.4671 -0.3435 100PHE HE1 5121 5.900 7.211 6.059 0.6082 -0.4902 0.1990 100PHE CZ 5122 5.784 7.047 6.142 -0.1626 -0.0274 0.1363 100PHE HZ 5123 5.801 7.073 6.246 0.3850 1.1672 -0.2435 100PHE CD2 5124 5.673 6.911 5.973 -0.3201 -0.5398 0.2552 100PHE HD2 5125 5.624 6.818 5.946 -1.4487 0.3397 -0.8337 100PHE CE2 5126 5.707 6.941 6.103 0.6665 -0.3549 -1.0180 100PHE HE2 5127 5.675 6.870 6.178 2.3285 -0.5000 -0.3842 100PHE C 5128 5.901 6.771 5.765 -0.5197 -0.1021 -0.0380 100PHE O 5129 5.994 6.782 5.850 -0.4191 -1.2787 -0.1079 101PHE N 5130 5.841 6.653 5.739 -0.2678 -0.6242 -0.0575 101PHE HN 5131 5.759 6.644 5.682 -0.3662 -0.6210 0.0814 101PHE CA 5132 5.882 6.528 5.801 0.8753 0.1727 0.0665 101PHE HA 5133 5.892 6.549 5.907 2.3650 0.3906 -0.0916 101PHE CB 5134 5.768 6.427 5.780 -0.3851 0.1708 0.1735 101PHE HB1 5135 5.814 6.326 5.783 2.7930 1.5269 1.8941 101PHE HB2 5136 5.724 6.445 5.679 0.2116 1.4636 0.1299 101PHE CG 5137 5.669 6.426 5.889 -0.7133 -0.3113 0.2332 101PHE CD1 5138 5.699 6.374 6.011 -1.0608 -0.0830 0.5524 101PHE HD1 5139 5.800 6.337 6.022 -0.8676 0.1280 -0.4423 101PHE CE1 5140 5.615 6.372 6.119 -0.3207 -0.2662 -1.2725 101PHE HE1 5141 5.655 6.329 6.209 -1.7338 -1.7421 -1.3033 101PHE CZ 5142 5.491 6.436 6.107 -0.3716 0.1561 0.3971 101PHE HZ 5143 5.415 6.433 6.183 -1.4707 0.5420 -0.6493 101PHE CD2 5144 5.544 6.487 5.874 0.2254 0.3112 -0.0792 101PHE HD2 5145 5.516 6.538 5.783 1.6149 -2.1906 -2.0341 101PHE CE2 5146 5.457 6.486 5.982 0.2433 -0.6977 0.0484 101PHE HE2 5147 5.355 6.520 5.971 -0.7409 -3.4767 0.0023 101PHE C 5148 6.026 6.492 5.765 -0.2380 -0.1698 -0.8854 101PHE O 5149 6.088 6.425 5.847 0.4289 -0.1640 -0.2704 102CYS N 5150 6.074 6.520 5.643 -0.4314 -0.0437 0.6523 102CYS HN 5151 6.018 6.556 5.569 1.7199 0.3276 -0.8943 102CYS CA 5152 6.213 6.512 5.603 -0.9485 0.9204 0.1413 102CYS HA 5153 6.250 6.411 5.615 -1.2606 0.9020 0.9900 102CYS CB 5154 6.242 6.542 5.453 0.5825 0.0198 0.2263 102CYS HB1 5155 6.191 6.638 5.432 -1.3338 -1.2919 -1.5787 102CYS HB2 5156 6.183 6.462 5.402 -1.3039 1.8989 -0.6851 102CYS SG 5157 6.416 6.564 5.405 -0.1433 -0.0507 0.2550 102CYS C 5158 6.296 6.604 5.691 0.6050 0.2793 0.4657 102CYS O 5159 6.405 6.565 5.742 -0.2759 -0.1147 0.2904 103LYS N 5160 6.258 6.732 5.727 0.8178 0.0898 -0.0708 103LYS HN 5161 6.179 6.765 5.676 0.9135 1.0063 0.3661 103LYS CA 5162 6.333 6.824 5.819 -0.5064 -0.6878 -0.0069 103LYS HA 5163 6.438 6.820 5.793 -0.1328 1.8314 0.8389 103LYS CB 5164 6.287 6.980 5.812 -0.0413 0.2065 0.3557 103LYS HB1 5165 6.357 7.034 5.879 0.4010 0.6004 -0.4068 103LYS HB2 5166 6.177 6.981 5.826 -0.1647 2.4917 -0.4280 103LYS CG 5167 6.317 7.049 5.678 -0.3156 0.1557 0.5627 103LYS HG1 5168 6.292 6.979 5.595 0.0239 -1.5422 1.8196 103LYS HG2 5169 6.424 7.078 5.673 -0.6341 1.2043 -0.4262 103LYS CD 5170 6.228 7.178 5.668 -0.6000 -0.1890 0.3024 103LYS HD1 5171 6.247 7.241 5.758 -1.8514 -0.7113 0.9585 103LYS HD2 5172 6.126 7.138 5.684 -0.7753 -0.8948 -2.2115 103LYS CE 5173 6.228 7.251 5.532 -0.3937 0.2646 0.3804 103LYS HE1 5174 6.166 7.342 5.525 -0.0431 0.3965 -3.7074 103LYS HE2 5175 6.172 7.187 5.460 0.4650 -0.0088 -0.0623 103LYS NZ 5176 6.366 7.274 5.476 0.0980 0.5341 -0.2911 103LYS HZ1 5177 6.362 7.323 5.385 0.5369 -0.1975 -0.7119 103LYS HZ2 5178 6.429 7.191 5.474 -0.4866 0.0908 -0.6319 103LYS HZ3 5179 6.418 7.334 5.543 -0.1860 -0.6112 1.0191 103LYS C 5180 6.332 6.782 5.961 -0.2151 0.0542 -0.0711 103LYS O 5181 6.435 6.767 6.030 -0.0015 -0.2582 0.4612 104LEU N 5182 6.208 6.776 6.024 -0.3520 0.1604 0.0217 104LEU HN 5183 6.126 6.801 5.975 0.8911 0.0760 -2.2239 104LEU CA 5184 6.194 6.711 6.153 -0.9381 0.0067 -0.6209 104LEU HA 5185 6.239 6.771 6.230 -0.9486 0.5111 -1.0064 104LEU CB 5186 6.053 6.695 6.180 0.1825 0.2074 0.1451 104LEU HB1 5187 6.004 6.623 6.110 -0.8035 1.7993 -0.8738 104LEU HB2 5188 6.018 6.797 6.154 -0.2209 0.3585 1.2318 104LEU CG 5189 6.017 6.663 6.328 0.1549 0.1298 0.2251 104LEU HG 5190 6.069 6.570 6.360 -0.4811 -0.3591 -0.1064 104LEU CD1 5191 6.071 6.772 6.421 -0.0371 0.6535 0.1272 104LEU HD11 5192 6.181 6.755 6.424 -0.4758 -3.4404 -0.7837 104LEU HD12 5193 6.019 6.776 6.519 1.0050 -0.3643 0.7528 104LEU HD13 5194 6.055 6.871 6.374 0.7421 1.4506 1.4652 104LEU CD2 5195 5.865 6.635 6.334 -0.1393 0.3071 -0.8600 104LEU HD21 5196 5.814 6.731 6.355 -1.5739 -0.7046 0.4983 104LEU HD22 5197 5.844 6.584 6.431 -2.0695 1.4522 -0.6297 104LEU HD23 5198 5.830 6.566 6.255 0.4187 0.2011 -1.0199 104LEU C 5199 6.259 6.572 6.172 -0.4500 -0.1411 -0.0137 104LEU O 5200 6.323 6.553 6.279 0.2084 -0.3278 -0.2568 105SER N 5201 6.246 6.471 6.083 0.1594 -0.6858 -0.4230 105SER HN 5202 6.187 6.488 6.005 1.3994 -0.1374 -1.2705 105SER CA 5203 6.315 6.345 6.097 0.2550 -0.0312 0.1586 105SER HA 5204 6.289 6.326 6.200 -0.6210 0.9470 0.1430 105SER CB 5205 6.267 6.227 6.018 0.7739 0.4765 0.2169 105SER HB1 5206 6.281 6.236 5.908 -0.7768 -0.6827 -0.1067 105SER HB2 5207 6.157 6.222 6.029 0.7452 1.3333 0.3674 105SER OG 5208 6.315 6.096 6.050 0.2477 0.2140 0.2654 105SER HG1 5209 6.297 6.077 6.142 0.5439 -2.4369 -0.1271 105SER C 5210 6.460 6.350 6.102 -0.9615 -0.1244 0.5106 105SER O 5211 6.523 6.299 6.195 -0.2754 -0.7286 0.7124 106SER N 5212 6.517 6.425 6.003 -0.8447 -0.2541 0.8917 106SER HN 5213 6.473 6.470 5.926 1.8649 0.6365 -0.2698 106SER CA 5214 6.665 6.459 6.014 0.2672 -0.5844 0.5142 106SER HA 5215 6.721 6.369 6.028 -0.0315 -0.7984 0.3570 106SER CB 5216 6.712 6.558 5.903 -0.2752 -0.1255 -0.0805 106SER HB1 5217 6.821 6.580 5.901 -0.6888 2.2214 -1.0877 106SER HB2 5218 6.655 6.652 5.921 -0.0718 0.3600 -1.7939 106SER OG 5219 6.685 6.508 5.774 0.0832 0.6173 -0.0184 106SER HG1 5220 6.591 6.515 5.758 0.4334 -0.0087 -2.7121 106SER C 5221 6.710 6.535 6.135 -0.4330 -0.4928 0.2991 106SER O 5222 6.812 6.501 6.193 -0.6724 0.3034 0.6752 107TYR N 5223 6.627 6.634 6.173 -0.0921 -0.4544 -0.2641 107TYR HN 5224 6.553 6.667 6.113 -0.1605 -1.2348 -0.6184 107TYR CA 5225 6.662 6.716 6.292 -0.1964 0.5670 0.3194 107TYR HA 5226 6.760 6.759 6.278 -1.1240 3.1170 0.9789 107TYR CB 5227 6.549 6.827 6.299 -0.0963 0.7646 0.1241 107TYR HB1 5228 6.445 6.788 6.307 0.6216 -1.3953 -0.5218 107TYR HB2 5229 6.554 6.885 6.204 -1.6949 0.2382 -0.3220 107TYR CG 5230 6.563 6.930 6.409 -0.1309 0.8035 0.2955 107TYR CD1 5231 6.689 6.978 6.448 0.1617 -0.1292 -0.2474 107TYR HD1 5232 6.782 6.949 6.402 1.1309 0.3083 1.3663 107TYR CE1 5233 6.706 7.071 6.550 0.4608 -0.7878 0.3977 107TYR HE1 5234 6.801 7.107 6.586 -0.7395 1.5246 1.4864 107TYR CZ 5235 6.586 7.130 6.611 -0.1534 0.2296 0.5667 107TYR OH 5236 6.614 7.231 6.706 0.1084 0.0816 -0.0983 107TYR HH 5237 6.702 7.266 6.693 0.9714 -1.9537 -0.1041 107TYR CD2 5238 6.445 6.982 6.477 -0.0862 -0.2326 0.6747 107TYR HD2 5239 6.343 6.960 6.448 -0.6830 1.8581 1.0151 107TYR CE2 5240 6.456 7.080 6.575 -0.4701 -0.2226 -0.9382 107TYR HE2 5241 6.367 7.131 6.610 0.5434 1.1529 -0.2823 107TYR C 5242 6.677 6.636 6.422 0.4067 -0.2534 -0.1559 107TYR O 5243 6.778 6.652 6.499 -0.2466 0.0480 -0.3918 108LEU N 5244 6.580 6.550 6.450 -0.1973 0.0184 -0.1622 108LEU HN 5245 6.501 6.525 6.393 -0.8472 -1.5576 1.3288 108LEU CA 5246 6.572 6.478 6.574 -0.5137 -0.1313 0.0020 108LEU HA 5247 6.572 6.551 6.654 0.9190 -1.4561 1.2721 108LEU CB 5248 6.439 6.401 6.580 1.4859 0.6173 0.2944 108LEU HB1 5249 6.443 6.328 6.664 -1.7210 0.2876 0.2669 108LEU HB2 5250 6.423 6.340 6.488 -0.9305 0.0551 1.0166 108LEU CG 5251 6.315 6.489 6.597 0.2385 -0.3889 -0.7143 108LEU HG 5252 6.315 6.568 6.518 1.6455 0.2402 -0.1250 108LEU CD1 5253 6.186 6.405 6.587 0.1187 0.0327 -0.2781 108LEU HD11 5254 6.188 6.331 6.669 -0.8745 1.6778 1.2976 108LEU HD12 5255 6.177 6.361 6.485 0.6274 0.3270 -0.4567 108LEU HD13 5256 6.093 6.464 6.601 0.7965 1.3529 -1.1079 108LEU CD2 5257 6.303 6.565 6.731 -0.0178 0.1395 0.7001 108LEU HD21 5258 6.389 6.636 6.736 1.8177 -1.7125 -1.8895 108LEU HD22 5259 6.299 6.495 6.817 2.4897 -0.8016 0.1385 108LEU HD23 5260 6.212 6.627 6.729 1.0911 1.8575 1.2056 108LEU C 5261 6.694 6.387 6.598 0.2685 0.2685 0.6456 108LEU O 5262 6.725 6.363 6.712 -0.7066 -0.6850 -0.0155 109ILE N 5263 6.754 6.326 6.490 -0.3755 -0.6206 -0.3906 109ILE HN 5264 6.731 6.347 6.396 -0.3894 -1.6380 -0.6309 109ILE CA 5265 6.867 6.235 6.513 -0.5018 -0.1020 -0.4383 109ILE HA 5266 6.830 6.162 6.582 0.2406 0.8307 1.0023 109ILE CB 5267 6.911 6.159 6.393 -0.1100 0.0867 -0.1396 109ILE HB 5268 6.926 6.230 6.309 -1.4952 2.0824 1.2270 109ILE CG2 5269 7.042 6.081 6.424 -0.1056 -0.9191 -0.3414 109ILE HG21 5270 7.030 6.048 6.530 -0.3090 2.4682 0.8278 109ILE HG22 5271 7.134 6.143 6.421 -0.2356 -0.7066 -0.0020 109ILE HG23 5272 7.067 5.997 6.357 4.2972 -0.1621 0.0689 109ILE CG1 5273 6.792 6.067 6.339 -0.7664 0.1708 0.5289 109ILE HG11 5274 6.700 6.121 6.309 -0.7690 -1.1870 -2.1378 109ILE HG12 5275 6.752 6.012 6.427 -0.8885 -0.3119 0.1749 109ILE CD 5276 6.829 5.994 6.215 0.7097 0.7688 -0.0521 109ILE HD1 5277 6.736 5.946 6.179 0.2816 -0.5083 2.4981 109ILE HD2 5278 6.907 5.917 6.235 0.2221 0.1040 -0.6670 109ILE HD3 5279 6.862 6.064 6.135 -0.3297 1.4653 0.1171 109ILE C 5280 6.988 6.307 6.579 0.6946 0.2640 0.5720 109ILE O 5281 7.046 6.261 6.678 0.0371 0.1953 -0.3506 110PHE N 5282 7.031 6.426 6.513 0.0979 -0.1551 0.0400 110PHE HN 5283 6.998 6.463 6.426 1.8072 -0.5469 -0.8314 110PHE CA 5284 7.135 6.507 6.567 -1.0510 -1.3841 -0.5365 110PHE HA 5285 7.224 6.447 6.581 -0.2405 -0.6991 -2.3715 110PHE CB 5286 7.170 6.622 6.467 -0.7490 0.2740 -0.1078 110PHE HB1 5287 7.255 6.686 6.501 0.4868 0.0599 -2.5516 110PHE HB2 5288 7.080 6.686 6.460 -0.1656 1.0030 -1.2280 110PHE CG 5289 7.209 6.576 6.327 0.1706 -0.3539 0.6415 110PHE CD1 5290 7.116 6.589 6.219 0.5714 0.0272 -0.2433 110PHE HD1 5291 7.022 6.642 6.229 0.5298 0.6209 -3.1289 110PHE CE1 5292 7.143 6.538 6.092 -0.6018 -0.0033 0.6463 110PHE HE1 5293 7.071 6.523 6.013 -0.0109 -1.9226 0.4252 110PHE CZ 5294 7.273 6.490 6.061 1.4973 0.2441 0.3751 110PHE HZ 5295 7.303 6.448 5.967 -0.2700 -0.2145 -0.0352 110PHE CD2 5296 7.336 6.536 6.292 1.0706 0.0599 0.5626 110PHE HD2 5297 7.420 6.540 6.360 0.7642 1.0120 0.9122 110PHE CE2 5298 7.371 6.491 6.163 0.5360 0.0073 0.6104 110PHE HE2 5299 7.470 6.460 6.133 0.2097 0.8337 -1.4575 110PHE C 5300 7.110 6.563 6.708 0.0999 -0.0154 -0.5241 110PHE O 5301 7.198 6.565 6.790 0.2175 0.3292 -0.0581 111VAL N 5302 6.988 6.600 6.742 -0.0884 -0.6596 0.3830 111VAL HN 5303 6.915 6.600 6.675 -0.5920 1.5967 0.8361 111VAL CA 5304 6.937 6.633 6.875 -0.1827 0.4078 -0.3779 111VAL HA 5305 7.000 6.714 6.908 -0.2921 0.6211 -0.6877 111VAL CB 5306 6.801 6.684 6.887 0.1734 -0.1610 0.6218 111VAL HB 5307 6.729 6.608 6.850 0.3664 -0.4667 0.8686 111VAL CG1 5308 6.765 6.695 7.047 -0.2158 -0.0765 0.5386 111VAL HG11 5309 6.844 6.742 7.110 1.8179 -2.7658 0.2328 111VAL HG12 5310 6.759 6.591 7.088 -1.4226 0.3299 1.4520 111VAL HG13 5311 6.663 6.730 7.072 -0.3339 -0.9817 1.4091 111VAL CG2 5312 6.785 6.821 6.815 0.0531 0.4841 0.7698 111VAL HG21 5313 6.848 6.894 6.870 1.6149 -0.6275 0.5441 111VAL HG22 5314 6.682 6.861 6.820 -0.0604 0.6171 -1.4878 111VAL HG23 5315 6.809 6.812 6.707 -2.3780 1.7262 0.0539 111VAL C 5316 6.965 6.506 6.966 0.2371 -0.7017 -0.2386 111VAL O 5317 7.010 6.521 7.075 0.0223 0.4867 -0.0058 112ASN N 5318 6.938 6.380 6.927 1.0342 -0.3834 0.1290 112ASN HN 5319 6.886 6.365 6.843 -0.3431 -0.1733 0.9039 112ASN CA 5320 6.979 6.260 7.000 -0.1779 -0.0637 -0.3151 112ASN HA 5321 6.951 6.262 7.105 1.8518 0.6919 0.2653 112ASN CB 5322 6.922 6.129 6.934 -0.1256 -0.7244 -0.1833 112ASN HB1 5323 6.911 6.158 6.828 -1.3524 -1.4010 -0.2625 112ASN HB2 5324 6.816 6.109 6.961 -0.9649 1.4869 -1.5485 112ASN CG 5325 7.010 6.004 6.941 0.4939 -0.2080 0.7539 112ASN OD1 5326 7.089 5.974 6.852 -0.2364 -0.2729 -0.2662 112ASN ND2 5327 6.985 5.933 7.052 0.5950 -0.3632 0.0264 112ASN HD21 5328 6.907 5.958 7.110 0.4284 -0.8156 -0.0045 112ASN HD22 5329 7.031 5.847 7.070 -0.3908 -1.2169 -1.3151 112ASN C 5330 7.131 6.249 7.025 0.1316 0.1330 -0.0419 112ASN O 5331 7.175 6.209 7.132 0.1171 0.7128 -0.1712 113MET N 5332 7.210 6.270 6.919 0.7025 0.3097 0.3109 113MET HN 5333 7.167 6.273 6.829 -0.3866 0.3386 0.8113 113MET CA 5334 7.355 6.272 6.908 0.3678 -0.3911 -0.3929 113MET HA 5335 7.394 6.174 6.929 0.2177 -0.2192 0.7540 113MET CB 5336 7.410 6.297 6.761 0.3037 0.2307 -0.0365 113MET HB1 5337 7.519 6.313 6.749 0.7960 -2.3203 0.4963 113MET HB2 5338 7.368 6.399 6.743 2.1160 1.4186 1.9280 113MET CG 5339 7.382 6.186 6.648 -0.0486 -0.0145 0.3201 113MET HG1 5340 7.275 6.161 6.666 -0.4751 0.4387 -1.4098 113MET HG2 5341 7.445 6.096 6.668 -1.1147 -1.1670 -1.2947 113MET SD 5342 7.394 6.241 6.480 0.3220 -0.5193 0.1594 113MET CE 5343 7.577 6.258 6.472 0.7130 -0.0059 -0.4737 113MET HE1 5344 7.605 6.297 6.372 0.5205 0.6939 -0.2651 113MET HE2 5345 7.628 6.160 6.485 0.4343 -0.0610 0.2786 113MET HE3 5346 7.614 6.321 6.557 2.0666 -2.9531 1.2956 113MET C 5347 7.426 6.361 7.006 0.2492 -0.3244 -0.1869 113MET O 5348 7.520 6.330 7.074 -0.2119 0.3189 -0.0779 114TYR N 5349 7.369 6.482 7.012 -0.2906 0.1201 0.2340 114TYR HN 5350 7.299 6.507 6.946 0.7612 1.3410 -0.4578 114TYR CA 5351 7.432 6.588 7.083 0.0671 -0.4102 0.8879 114TYR HA 5352 7.540 6.583 7.089 0.0928 -0.0359 0.7716 114TYR CB 5353 7.402 6.738 7.021 -0.5938 0.4070 -0.4796 114TYR HB1 5354 7.452 6.817 7.082 -0.7482 -0.8170 1.2813 114TYR HB2 5355 7.292 6.754 7.028 -0.8505 -0.6917 -1.6479 114TYR CG 5356 7.455 6.753 6.881 -0.1559 0.3532 -0.9363 114TYR CD1 5357 7.579 6.711 6.832 -0.1241 0.2718 -0.3947 114TYR HD1 5358 7.646 6.655 6.896 0.7502 1.1745 -0.4858 114TYR CE1 5359 7.614 6.739 6.700 0.0826 -0.4995 -0.0911 114TYR HE1 5360 7.714 6.708 6.671 2.1896 2.6561 3.1109 114TYR CZ 5361 7.526 6.804 6.611 0.6181 -0.5095 0.8637 114TYR OH 5362 7.548 6.812 6.471 -0.1027 -0.5049 0.0140 114TYR HH 5363 7.469 6.815 6.418 1.1572 4.0972 -2.0473 114TYR CD2 5364 7.364 6.820 6.801 -0.2543 0.5100 -0.2743 114TYR HD2 5365 7.269 6.848 6.844 -0.8251 -0.5688 -0.7978 114TYR CE2 5366 7.395 6.839 6.660 -0.3890 0.0519 -0.4245 114TYR HE2 5367 7.324 6.885 6.592 1.8059 1.0199 -2.1632 114TYR C 5368 7.388 6.582 7.228 -0.0302 -0.2454 0.2833 114TYR O 5369 7.473 6.589 7.317 0.1669 0.1140 -0.3057 115ALA N 5370 7.259 6.552 7.250 0.2627 -0.2187 -0.2107 115ALA HN 5371 7.196 6.550 7.172 -1.6794 0.4865 1.2639 115ALA CA 5372 7.205 6.527 7.383 -0.3593 0.1665 -0.5920 115ALA HA 5373 7.237 6.612 7.440 -0.4120 0.1292 -0.5060 115ALA CB 5374 7.054 6.505 7.375 -0.0638 -0.3234 -0.6210 115ALA HB1 5375 7.017 6.496 7.479 1.6174 0.4278 0.0687 115ALA HB2 5376 7.020 6.413 7.322 -2.8971 2.0781 -3.3883 115ALA HB3 5377 7.008 6.603 7.350 -0.0513 0.2221 1.3715 115ALA C 5378 7.272 6.409 7.453 -0.0753 0.6971 0.0196 115ALA O 5379 7.320 6.415 7.564 0.3213 0.2848 0.1265 116SER N 5380 7.296 6.295 7.381 -0.2260 -0.4281 -0.2124 116SER HN 5381 7.273 6.290 7.285 -2.0094 0.4722 0.1217 116SER CA 5382 7.364 6.173 7.432 0.4186 0.9210 0.0017 116SER HA 5383 7.317 6.141 7.524 2.7388 -0.1992 0.8817 116SER CB 5384 7.351 6.054 7.332 -0.2012 0.9320 -0.3310 116SER HB1 5385 7.390 5.970 7.394 1.6776 1.2949 -0.9512 116SER HB2 5386 7.410 6.068 7.239 1.1645 1.8833 0.6397 116SER OG 5387 7.213 6.028 7.305 -0.5824 0.6155 0.0394 116SER HG1 5388 7.186 6.101 7.248 -1.9066 0.5852 0.5965 116SER C 5389 7.505 6.192 7.474 0.6579 -0.8055 0.7659 116SER O 5390 7.539 6.147 7.579 0.5423 0.1789 0.3167 117VAL N 5391 7.595 6.272 7.394 0.6106 -0.2868 0.1036 117VAL HN 5392 7.564 6.306 7.305 -1.4137 -1.4798 0.2809 117VAL CA 5393 7.734 6.272 7.418 0.2060 -0.2457 0.5222 117VAL HA 5394 7.762 6.171 7.445 -0.8507 -1.0209 -1.0665 117VAL CB 5395 7.809 6.303 7.286 0.2265 0.1316 0.1603 117VAL HB 5396 7.780 6.232 7.206 -0.9145 -0.3898 1.0155 117VAL CG1 5397 7.775 6.449 7.241 0.2486 -0.3580 -0.3134 117VAL HG11 5398 7.824 6.462 7.143 2.0681 0.6744 0.6889 117VAL HG12 5399 7.817 6.517 7.318 -1.0486 -0.9525 0.9878 117VAL HG13 5400 7.669 6.481 7.229 0.9143 1.4531 -1.7230 117VAL CG2 5401 7.957 6.269 7.304 -0.6003 -0.2530 0.0058 117VAL HG21 5402 8.009 6.354 7.353 -1.4113 1.1831 -1.5228 117VAL HG22 5403 8.002 6.272 7.203 -0.4439 -0.7373 0.0602 117VAL HG23 5404 7.975 6.166 7.342 -1.5077 -0.9492 -1.3830 117VAL C 5405 7.768 6.380 7.524 0.4133 -0.4062 0.4266 117VAL O 5406 7.857 6.356 7.601 0.1088 -0.5496 0.2790 118PHE N 5407 7.685 6.480 7.543 0.2280 -0.4306 0.1566 118PHE HN 5408 7.616 6.499 7.473 0.3681 0.9770 0.3702 118PHE CA 5409 7.688 6.570 7.655 0.4778 0.1141 0.4830 118PHE HA 5410 7.789 6.586 7.690 0.5952 1.3428 -0.3508 118PHE CB 5411 7.615 6.708 7.628 0.0624 -0.4084 0.5326 118PHE HB1 5412 7.630 6.776 7.715 -1.4126 0.6921 -0.0271 118PHE HB2 5413 7.506 6.693 7.609 0.1317 1.4490 -1.7952 118PHE CG 5414 7.668 6.787 7.507 0.4339 0.0370 -0.6346 118PHE CD1 5415 7.799 6.821 7.486 -0.1538 0.9010 -0.1662 118PHE HD1 5416 7.871 6.777 7.554 -0.8255 0.5152 0.3018 118PHE CE1 5417 7.844 6.892 7.372 0.3722 0.5051 -0.4966 118PHE HE1 5418 7.949 6.903 7.348 0.3135 -0.0516 -1.0330 118PHE CZ 5419 7.749 6.921 7.277 -0.1380 -0.4064 -0.3889 118PHE HZ 5420 7.794 6.952 7.184 0.0602 0.2460 -0.0856 118PHE CD2 5421 7.577 6.841 7.413 0.8279 -0.4194 0.0322 118PHE HD2 5422 7.470 6.832 7.423 0.8922 -0.2208 1.0193 118PHE CE2 5423 7.612 6.897 7.296 0.3312 0.2672 -0.0336 118PHE HE2 5424 7.541 6.937 7.224 -2.5792 -0.6259 2.1539 118PHE C 5425 7.626 6.506 7.780 -0.0944 -0.3500 0.2734 118PHE O 5426 7.672 6.541 7.889 -0.4121 -0.7733 -0.2612 119CYS N 5427 7.541 6.403 7.777 1.0483 0.3155 -0.1502 119CYS HN 5428 7.489 6.393 7.692 -1.1916 -0.1723 1.1924 119CYS CA 5429 7.503 6.331 7.900 -0.2289 -0.0165 0.0563 119CYS HA 5430 7.476 6.386 7.989 -1.1951 -1.8192 0.9224 119CYS CB 5431 7.375 6.245 7.875 -0.4420 0.0563 -0.6829 119CYS HB1 5432 7.365 6.164 7.950 1.1886 -1.4968 -2.0617 119CYS HB2 5433 7.369 6.178 7.786 -0.0212 -1.4320 0.3782 119CYS SG 5434 7.225 6.343 7.875 0.1697 0.2023 0.2790 119CYS HG1 5435 7.254 6.443 7.793 -2.3149 -1.0861 -2.3345 119CYS C 5436 7.615 6.243 7.957 0.4108 0.8497 -0.4881 119CYS O 5437 7.638 6.248 8.076 -0.0987 -0.4030 0.5873 120LEU N 5438 7.684 6.165 7.862 0.5992 -0.1899 -0.1593 120LEU HN 5439 7.654 6.168 7.767 -0.6736 1.0897 0.2476 120LEU CA 5440 7.800 6.076 7.893 -0.1560 0.1835 -0.1083 120LEU HA 5441 7.779 6.006 7.973 0.9417 1.4154 1.3066 120LEU CB 5442 7.840 6.003 7.768 0.1465 0.0964 0.1842 120LEU HB1 5443 7.939 5.957 7.791 0.3498 0.9025 0.9942 120LEU HB2 5444 7.846 6.083 7.690 0.1765 -0.1622 -0.0808 120LEU CG 5445 7.752 5.886 7.720 -0.5602 -0.1575 -0.1417 120LEU HG 5446 7.646 5.916 7.705 -1.0668 -2.1848 -0.9057 120LEU CD1 5447 7.802 5.831 7.585 0.2422 0.1036 -0.0536 120LEU HD11 5448 7.905 5.789 7.582 -0.0038 -0.5212 0.0793 120LEU HD12 5449 7.797 5.917 7.514 -2.4742 -0.7833 -1.0474 120LEU HD13 5450 7.743 5.748 7.540 -0.4352 0.5273 0.0412 120LEU CD2 5451 7.751 5.763 7.811 0.3107 -0.8636 -0.1285 120LEU HD21 5452 7.708 5.786 7.910 0.5190 1.4202 -0.5229 120LEU HD22 5453 7.858 5.733 7.823 1.1402 1.0421 -2.0746 120LEU HD23 5454 7.692 5.685 7.759 1.0044 -1.8924 0.5831 120LEU C 5455 7.903 6.169 7.949 -0.5241 0.0326 -0.1338 120LEU O 5456 7.959 6.129 8.052 0.7516 -0.2177 -0.1627 121THR N 5457 7.915 6.293 7.892 0.1380 -0.0526 -0.4076 121THR HN 5458 7.860 6.325 7.815 -0.6716 -1.9670 -0.6854 121THR CA 5459 8.014 6.397 7.930 0.1465 -0.3828 -0.3572 121THR HA 5460 8.110 6.350 7.922 0.0969 -0.9270 1.8424 121THR CB 5461 8.024 6.528 7.848 0.4710 0.0873 0.3070 121THR HB 5462 7.933 6.592 7.853 -1.1461 -2.1238 0.5414 121THR OG1 5463 8.049 6.499 7.710 0.5199 0.1122 0.2353 121THR HG1 5464 7.990 6.447 7.656 2.5628 -1.4572 -0.6211 121THR CG2 5465 8.138 6.629 7.875 -0.4980 -0.4390 -0.6190 121THR HG21 5466 8.228 6.564 7.876 -0.7928 -0.8640 0.8867 121THR HG22 5467 8.129 6.685 7.971 0.6759 -0.7178 -0.3215 121THR HG23 5468 8.149 6.708 7.798 1.0242 -0.0365 -0.0235 121THR C 5469 8.000 6.439 8.079 0.1255 -0.6766 -0.1917 121THR O 5470 8.091 6.442 8.163 -0.1166 -0.2425 0.5783 122GLY N 5471 7.876 6.465 8.123 0.4453 -0.1936 -0.6000 122GLY HN 5472 7.808 6.463 8.050 -0.9996 -1.4723 0.6906 122GLY CA 5473 7.833 6.507 8.254 -0.3247 -0.3674 -0.0108 122GLY HA1 5474 7.727 6.522 8.265 -0.6617 -1.6784 -1.1569 122GLY HA2 5475 7.897 6.589 8.284 1.3582 -0.8653 -1.9618 122GLY C 5476 7.849 6.400 8.357 0.1734 -0.1509 -0.0450 122GLY O 5477 7.900 6.420 8.465 0.1942 0.5088 0.2756 123LEU N 5478 7.805 6.274 8.316 -0.8996 -0.0131 0.1783 123LEU HN 5479 7.778 6.260 8.221 -1.9354 -0.6304 0.5441 123LEU CA 5480 7.823 6.159 8.405 -0.6181 -0.3487 0.2657 123LEU HA 5481 7.776 6.194 8.496 -2.0012 1.1328 -0.9531 123LEU CB 5482 7.767 6.026 8.348 0.6133 -0.2113 -0.5772 123LEU HB1 5483 7.799 5.940 8.410 -1.4564 -0.2100 0.5779 123LEU HB2 5484 7.811 6.007 8.248 2.4914 -2.7301 0.6188 123LEU CG 5485 7.617 6.016 8.343 0.4051 -0.3683 0.3400 123LEU HG 5486 7.579 6.113 8.305 -1.6368 -0.5220 1.8636 123LEU CD1 5487 7.578 5.903 8.255 0.2171 -0.1750 0.7715 123LEU HD11 5488 7.613 5.924 8.152 0.6807 -0.7857 0.7976 123LEU HD12 5489 7.469 5.885 8.239 0.2397 0.3153 0.0237 123LEU HD13 5490 7.624 5.807 8.286 -1.3581 -1.4814 -0.6938 123LEU CD2 5491 7.559 6.005 8.488 0.6762 -0.3201 -0.9531 123LEU HD21 5492 7.449 6.020 8.494 0.7450 -0.3865 1.0250 123LEU HD22 5493 7.612 6.069 8.562 -4.5864 1.9185 1.3608 123LEU HD23 5494 7.572 5.900 8.522 -2.4815 -0.1550 1.1112 123LEU C 5495 7.967 6.134 8.445 0.5871 -0.5139 -0.4322 123LEU O 5496 7.995 6.105 8.559 0.4776 -0.1377 -0.2196 124SER N 5497 8.054 6.141 8.347 -0.0874 0.1326 -0.0509 124SER HN 5498 8.030 6.162 8.253 0.6903 0.9916 -0.0742 124SER CA 5499 8.197 6.116 8.359 0.0142 0.3185 0.1544 124SER HA 5500 8.208 6.016 8.398 1.0393 -0.2710 -1.5507 124SER CB 5501 8.254 6.120 8.211 0.4694 0.3223 -0.1619 124SER HB1 5502 8.364 6.116 8.222 0.3830 -1.6612 0.3866 124SER HB2 5503 8.221 6.214 8.161 2.0467 0.0631 -1.7980 124SER OG 5504 8.218 6.008 8.135 -0.0494 0.0354 -0.3630 124SER HG1 5505 8.135 6.037 8.095 0.5466 4.4465 1.1382 124SER C 5506 8.281 6.215 8.444 -0.5453 -0.3086 0.2426 124SER O 5507 8.364 6.186 8.534 -0.2284 -0.5380 -0.1004 125PHE N 5508 8.242 6.349 8.421 0.2794 -0.3188 0.2656 125PHE HN 5509 8.184 6.366 8.341 0.5650 0.0699 0.1409 125PHE CA 5510 8.273 6.451 8.521 0.1171 -0.0513 0.9268 125PHE HA 5511 8.381 6.447 8.525 0.1957 0.4172 -0.2916 125PHE CB 5512 8.228 6.588 8.461 -1.1077 0.8378 -0.2259 125PHE HB1 5513 8.117 6.592 8.467 -1.1062 -0.7112 2.5991 125PHE HB2 5514 8.257 6.591 8.354 -1.3958 2.0779 -0.2790 125PHE CG 5515 8.284 6.702 8.534 -0.1198 -0.0270 -0.3558 125PHE CD1 5516 8.211 6.769 8.638 -0.7902 -0.4113 0.6816 125PHE HD1 5517 8.121 6.732 8.685 -0.5860 -2.0073 -0.1222 125PHE CE1 5518 8.267 6.880 8.691 0.2089 0.1188 0.5612 125PHE HE1 5519 8.228 6.948 8.767 0.2650 3.5552 -2.2248 125PHE CZ 5520 8.396 6.924 8.658 0.5909 0.1197 0.7013 125PHE HZ 5521 8.447 7.007 8.705 -0.7642 0.3808 1.7841 125PHE CD2 5522 8.409 6.744 8.494 0.2673 -0.3623 -0.4980 125PHE HD2 5523 8.455 6.709 8.403 0.1078 -0.7508 -0.4282 125PHE CE2 5524 8.463 6.854 8.560 -0.3096 -0.3902 -0.2037 125PHE HE2 5525 8.563 6.885 8.531 0.3684 -0.6106 1.7524 125PHE C 5526 8.224 6.430 8.663 -0.1726 0.2247 -0.3408 125PHE O 5527 8.305 6.441 8.757 0.1083 0.0924 -0.1183 126ASP N 5528 8.102 6.382 8.684 -0.6600 -0.3458 -0.1037 126ASP HN 5529 8.035 6.375 8.610 0.3632 -1.6992 -0.9662 126ASP CA 5530 8.054 6.357 8.818 0.0386 -0.5359 0.9526 126ASP HA 5531 8.069 6.446 8.877 -0.8601 0.5718 -0.4236 126ASP CB 5532 7.905 6.326 8.810 -0.6598 -0.8311 0.1666 126ASP HB1 5533 7.882 6.248 8.734 0.0683 0.1550 -1.0994 126ASP HB2 5534 7.844 6.415 8.783 -0.2056 0.2244 2.3351 126ASP CG 5535 7.857 6.282 8.944 0.5558 0.7632 -0.3270 126ASP OD1 5536 7.867 6.352 9.050 0.0046 0.2672 0.2598 126ASP OD2 5537 7.822 6.160 8.950 -0.3282 -0.5213 0.0866 126ASP C 5538 8.139 6.251 8.894 0.5833 0.0922 -0.1809 126ASP O 5539 8.173 6.265 9.012 0.1617 -0.3555 -0.0941 127ARG N 5540 8.176 6.144 8.821 0.2208 1.2553 -0.4434 127ARG HN 5541 8.143 6.148 8.727 -1.1235 2.5941 0.0463 127ARG CA 5542 8.273 6.036 8.855 0.0877 0.4886 -0.1565 127ARG HA 5543 8.252 5.986 8.948 0.6768 -0.4040 -0.4888 127ARG CB 5544 8.265 5.928 8.742 0.8107 -0.0130 -0.4554 127ARG HB1 5545 8.356 5.866 8.757 1.4134 1.3283 1.9364 127ARG HB2 5546 8.272 5.969 8.639 -0.4280 2.2884 0.2878 127ARG CG 5547 8.141 5.841 8.730 -0.1786 0.3326 -0.2126 127ARG HG1 5548 8.167 5.766 8.652 -2.0207 -0.3487 -0.2107 127ARG HG2 5549 8.059 5.894 8.679 0.8952 1.6355 -0.6255 127ARG CD 5550 8.077 5.763 8.853 -0.7068 0.2930 0.4759 127ARG HD1 5551 8.151 5.705 8.912 0.4232 0.9698 -0.2537 127ARG HD2 5552 7.992 5.704 8.813 1.1501 -0.8538 -2.0244 127ARG NE 5553 8.014 5.869 8.936 0.2658 0.4227 0.4135 127ARG HE 5554 7.962 5.938 8.887 -0.4185 0.7866 1.6264 127ARG CZ 5555 7.982 5.860 9.062 -0.3089 -0.6050 -0.7490 127ARG NH1 5556 8.008 5.760 9.146 -0.1993 -0.4531 -0.2531 127ARG HH11 5557 8.068 5.685 9.117 1.2259 -0.2162 1.9113 127ARG HH12 5558 7.961 5.745 9.232 0.9989 0.1902 0.5375 127ARG NH2 5559 7.921 5.963 9.108 -0.3940 -0.3761 -0.2072 127ARG HH21 5560 7.890 6.036 9.048 2.2122 0.5989 -0.4919 127ARG HH22 5561 7.898 5.958 9.206 1.1256 -1.2512 0.1472 127ARG C 5562 8.416 6.083 8.879 0.1025 0.3203 -0.6656 127ARG O 5563 8.485 6.040 8.976 -0.2333 -0.7417 -0.0571 128TYR N 5564 8.467 6.171 8.798 0.8944 0.0956 -0.3139 128TYR HN 5565 8.422 6.186 8.710 0.8297 0.9799 -0.1411 128TYR CA 5566 8.588 6.243 8.822 0.2650 -0.0245 -0.4609 128TYR HA 5567 8.656 6.162 8.847 -0.1943 0.0413 1.0801 128TYR CB 5568 8.622 6.325 8.701 0.0551 -0.0376 -0.2702 128TYR HB1 5569 8.528 6.368 8.662 0.0088 -2.5390 -3.2314 128TYR HB2 5570 8.666 6.266 8.618 -1.0516 -2.6587 0.8910 128TYR CG 5571 8.715 6.441 8.716 -0.6040 -0.0964 -0.0696 128TYR CD1 5572 8.855 6.418 8.709 -1.1141 0.4145 -0.0202 128TYR HD1 5573 8.895 6.318 8.698 1.2989 1.1429 1.3102 128TYR CE1 5574 8.948 6.520 8.714 -0.8848 0.2388 -0.2016 128TYR HE1 5575 9.053 6.492 8.714 -1.3033 -1.6354 2.2184 128TYR CZ 5576 8.908 6.650 8.732 -0.1736 0.1285 0.0072 128TYR OH 5577 9.000 6.758 8.726 0.4025 0.0621 0.1009 128TYR HH 5578 8.952 6.840 8.741 0.0644 0.2338 -1.6584 128TYR CD2 5579 8.679 6.572 8.744 0.4924 0.1734 -0.2170 128TYR HD2 5580 8.575 6.594 8.757 0.7621 0.7617 1.1097 128TYR CE2 5581 8.768 6.674 8.741 -0.4068 -0.8900 -0.7737 128TYR HE2 5582 8.719 6.769 8.737 0.5457 -0.1886 1.8478 128TYR C 5583 8.588 6.333 8.947 -0.1034 0.5853 -0.3641 128TYR O 5584 8.679 6.322 9.026 -0.5066 0.0016 0.6794 129LEU N 5585 8.478 6.411 8.972 -0.1344 0.4450 0.3397 129LEU HN 5586 8.406 6.402 8.904 -2.9513 1.6445 2.8896 129LEU CA 5587 8.461 6.489 9.088 0.4746 -0.6337 0.1081 129LEU HA 5588 8.546 6.556 9.090 0.8036 -0.9920 -0.9774 129LEU CB 5589 8.326 6.568 9.084 -0.4212 -0.2362 0.0432 129LEU HB1 5590 8.299 6.613 9.182 -2.4584 1.4349 -1.1964 129LEU HB2 5591 8.247 6.492 9.066 -2.0811 1.2737 0.6065 129LEU CG 5592 8.318 6.695 8.988 0.0283 0.0883 -0.3916 129LEU HG 5593 8.341 6.653 8.887 -0.6150 -0.6078 -0.2602 129LEU CD1 5594 8.175 6.744 8.989 -0.3833 0.6751 -0.3191 129LEU HD11 5595 8.095 6.668 8.987 0.8291 -0.6530 -0.3024 129LEU HD12 5596 8.147 6.809 8.903 -3.3861 -0.1096 -0.0164 129LEU HD13 5597 8.165 6.800 9.084 0.8333 0.4928 -0.0635 129LEU CD2 5598 8.421 6.807 9.003 0.0620 -0.3143 -0.5773 129LEU HD21 5599 8.525 6.767 9.006 0.0207 -0.4538 -0.9699 129LEU HD22 5600 8.412 6.855 9.103 2.8906 2.0532 -1.3108 129LEU HD23 5601 8.419 6.884 8.923 -1.3424 -1.5387 -1.7838 129LEU C 5602 8.449 6.399 9.213 0.0287 -0.2136 0.2620 129LEU O 5603 8.505 6.442 9.316 -0.3718 0.0843 0.3898 130ALA N 5604 8.385 6.280 9.205 -0.1543 0.3273 -0.3106 130ALA HN 5605 8.345 6.255 9.117 0.4156 0.4110 -0.5926 130ALA CA 5606 8.381 6.192 9.313 0.0661 0.4286 0.3498 130ALA HA 5607 8.336 6.251 9.392 -2.0225 -1.2475 0.5143 130ALA CB 5608 8.279 6.078 9.278 0.1308 0.1781 0.2716 130ALA HB1 5609 8.183 6.123 9.246 -0.8008 -2.8854 -1.6345 130ALA HB2 5610 8.278 6.009 9.365 -0.3061 0.9249 0.8763 130ALA HB3 5611 8.303 6.007 9.196 -0.6870 0.5815 -0.3332 130ALA C 5612 8.512 6.142 9.368 -0.8445 0.2967 0.2431 130ALA O 5613 8.541 6.140 9.488 -0.1403 -0.0118 0.0043 131ILE N 5614 8.597 6.098 9.273 1.4454 -0.5766 -0.3316 131ILE HN 5615 8.567 6.092 9.178 0.5057 -0.0700 -0.0837 131ILE CA 5616 8.731 6.053 9.306 0.2096 -0.3283 -0.3908 131ILE HA 5617 8.728 5.986 9.391 0.6039 -1.1299 -0.9902 131ILE CB 5618 8.789 5.947 9.207 0.2045 -0.0592 -0.1463 131ILE HB 5619 8.886 5.902 9.239 1.2067 -0.3765 -3.2712 131ILE CG2 5620 8.703 5.822 9.203 0.4236 0.4265 0.1067 131ILE HG21 5621 8.682 5.783 9.305 0.6245 0.6820 0.2458 131ILE HG22 5622 8.753 5.747 9.139 1.2352 -0.5998 1.8714 131ILE HG23 5623 8.601 5.847 9.165 -0.8569 -1.5353 1.9734 131ILE CG1 5624 8.815 6.004 9.068 0.1223 -0.3543 -0.3013 131ILE HG11 5625 8.793 6.112 9.061 0.1678 -0.4034 -1.3938 131ILE HG12 5626 8.745 5.946 9.004 -1.3681 1.9306 -0.8293 131ILE CD 5627 8.957 5.978 9.025 -0.1405 -0.2119 0.8607 131ILE HD1 5628 9.031 6.012 9.100 -1.6746 -0.3647 2.5352 131ILE HD2 5629 8.979 6.032 8.931 0.1329 0.1723 1.1446 131ILE HD3 5630 8.974 5.868 9.020 -0.4577 -0.2817 1.2180 131ILE C 5631 8.832 6.146 9.349 -1.4648 0.7632 -0.0242 131ILE O 5632 8.917 6.112 9.433 0.1924 0.2603 -0.1039 132VAL N 5633 8.829 6.267 9.296 -0.1238 -0.5841 0.2857 132VAL HN 5634 8.770 6.280 9.217 -0.3311 -0.7420 0.4124 132VAL CA 5635 8.916 6.375 9.333 -0.2519 -0.3945 -0.3704 132VAL HA 5636 9.017 6.338 9.343 -0.7104 -1.1730 2.2969 132VAL CB 5637 8.914 6.482 9.232 -0.4183 -0.6426 -0.5814 132VAL HB 5638 8.805 6.495 9.217 -0.6485 -1.5176 0.2364 132VAL CG1 5639 8.993 6.613 9.248 -0.6652 -0.6408 -0.0573 132VAL HG11 5640 9.018 6.653 9.148 -0.6069 -2.7894 -0.9540 132VAL HG12 5641 9.090 6.592 9.299 0.5293 -1.0138 -2.3479 132VAL HG13 5642 8.932 6.688 9.303 0.6293 -1.6800 3.0154 132VAL CG2 5643 8.980 6.421 9.106 -0.0218 0.6506 -0.8196 132VAL HG21 5644 8.935 6.332 9.057 -0.1227 -1.7566 3.1861 132VAL HG22 5645 9.087 6.401 9.131 0.9867 4.6945 -1.1034 132VAL HG23 5646 8.990 6.491 9.020 4.3961 -2.7008 -3.4700 132VAL C 5647 8.867 6.435 9.470 -0.6392 -0.2763 -0.2385 132VAL O 5648 8.949 6.467 9.555 0.0648 0.5714 -0.2942 133ARG N 5649 8.735 6.452 9.497 -0.2963 0.0252 0.2257 133ARG HN 5650 8.665 6.424 9.432 -1.4828 -1.1236 1.9264 133ARG CA 5651 8.683 6.524 9.615 -0.2039 -0.1162 0.5216 133ARG HA 5652 8.765 6.553 9.678 0.0617 1.7128 -0.5873 133ARG CB 5653 8.595 6.638 9.563 -0.1998 -0.7054 0.0217 133ARG HB1 5654 8.571 6.702 9.650 -1.4587 0.7062 -1.2858 133ARG HB2 5655 8.497 6.602 9.523 -1.8522 2.0706 1.2523 133ARG CG 5656 8.674 6.735 9.475 0.0934 0.4959 -0.6700 133ARG HG1 5657 8.712 6.680 9.386 -1.1290 -0.6203 -0.5229 133ARG HG2 5658 8.759 6.767 9.538 -0.3108 -0.1989 0.2389 133ARG CD 5659 8.583 6.854 9.443 0.0892 0.1905 0.1331 133ARG HD1 5660 8.565 6.913 9.536 -0.1494 -1.2765 1.0417 133ARG HD2 5661 8.486 6.811 9.412 0.6350 -1.1484 0.2352 133ARG NE 5662 8.646 6.938 9.335 -0.0498 0.5603 -0.6352 133ARG HE 5663 8.745 6.929 9.325 0.0081 1.2256 -0.6735 133ARG CZ 5664 8.595 7.010 9.242 0.0679 0.0975 -0.5210 133ARG NH1 5665 8.479 7.067 9.248 -0.3356 0.0592 1.0737 133ARG HH11 5666 8.430 7.061 9.334 -0.0731 -1.5523 1.1418 133ARG HH12 5667 8.452 7.133 9.177 2.3077 -1.1477 -1.2943 133ARG NH2 5668 8.675 7.046 9.140 0.0544 -0.3630 -0.0907 133ARG HH21 5669 8.772 7.036 9.161 -0.0326 0.2347 0.6406 133ARG HH22 5670 8.646 7.111 9.070 1.3854 0.4696 0.0988 133ARG C 5671 8.599 6.422 9.689 0.0496 0.4275 -0.3766 133ARG O 5672 8.476 6.419 9.680 -0.5748 -0.5268 0.0003 134PRO N 5673 8.656 6.336 9.781 0.2843 -0.3422 -0.1742 134PRO CD 5674 8.789 6.339 9.834 -0.6430 0.1092 -0.0552 134PRO HD1 5675 8.825 6.435 9.877 0.2624 -0.4291 0.4286 134PRO HD2 5676 8.855 6.312 9.749 -0.7018 -0.0295 -0.0573 134PRO CA 5677 8.579 6.225 9.835 0.8414 0.3001 -0.0773 134PRO HA 5678 8.524 6.182 9.753 1.0808 0.8478 -0.5280 134PRO CB 5679 8.691 6.139 9.906 -0.3183 0.0815 -0.2710 134PRO HB1 5680 8.735 6.077 9.825 -0.5749 -1.3278 0.6320 134PRO HB2 5681 8.659 6.082 9.996 -0.5305 -0.9207 -0.9633 134PRO CG 5682 8.791 6.244 9.952 0.0071 0.1232 0.7934 134PRO HG1 5683 8.755 6.287 10.048 -0.9548 -1.1840 1.0539 134PRO HG2 5684 8.895 6.208 9.967 0.0722 0.2603 0.6738 134PRO C 5685 8.481 6.272 9.941 0.2659 0.0754 -0.5825 134PRO O 5686 8.374 6.212 9.968 -0.0499 0.2652 0.6439 135VAL N 5687 8.511 6.383 10.009 0.3216 0.3556 -0.6187 135VAL HN 5688 8.595 6.433 9.990 1.9351 -1.9979 -0.1101 135VAL CA 5689 8.420 6.440 10.110 0.3395 -0.3803 -0.1708 135VAL HA 5690 8.407 6.360 10.180 -0.5943 -0.2462 -0.1833 135VAL CB 5691 8.497 6.554 10.184 0.3967 0.5934 0.3780 135VAL HB 5692 8.505 6.640 10.113 -1.1615 0.2298 -0.2744 135VAL CG1 5693 8.413 6.585 10.313 -0.0085 0.3856 0.1442 135VAL HG11 5694 8.463 6.658 10.380 -2.3918 0.8718 1.5040 135VAL HG12 5695 8.397 6.493 10.373 1.6730 0.2976 0.5015 135VAL HG13 5696 8.317 6.635 10.287 0.3650 0.3406 -1.3843 135VAL CG2 5697 8.638 6.509 10.229 0.7591 0.7268 -0.4463 135VAL HG21 5698 8.627 6.412 10.282 -2.0405 -0.3750 -2.7639 135VAL HG22 5699 8.679 6.589 10.295 -1.2853 1.0901 0.4517 135VAL HG23 5700 8.704 6.494 10.141 0.5041 -0.8659 -0.3913 135VAL C 5701 8.292 6.499 10.053 0.2029 -0.0122 -0.4769 135VAL O 5702 8.180 6.476 10.095 0.0482 0.0355 0.9753 136ALA N 5703 8.294 6.564 9.944 -0.4987 -0.0726 0.7355 136ALA HN 5704 8.381 6.576 9.898 -1.0318 1.0585 -0.0084 136ALA CA 5705 8.187 6.621 9.871 -0.0835 0.3449 0.7141 136ALA HA 5706 8.117 6.678 9.930 -2.7150 -1.0103 -0.9336 136ALA CB 5707 8.242 6.712 9.757 0.9498 0.2793 0.0325 136ALA HB1 5708 8.268 6.815 9.787 2.3535 0.3367 -1.2521 136ALA HB2 5709 8.183 6.721 9.663 2.1776 -0.7693 -0.8952 136ALA HB3 5710 8.339 6.668 9.724 0.5814 -2.4312 2.2269 136ALA C 5711 8.099 6.513 9.811 -0.1057 -0.0466 0.4657 136ALA O 5712 7.972 6.513 9.818 -0.1552 0.4013 0.0891 137ASN N 5713 8.164 6.408 9.756 -0.2451 0.2358 0.2877 137ASN HN 5714 8.262 6.415 9.740 0.0296 -1.8775 0.7195 137ASN CA 5715 8.097 6.285 9.717 0.0240 0.4632 -1.0836 137ASN HA 5716 8.037 6.316 9.632 -0.8423 -1.4254 -1.2188 137ASN CB 5717 8.191 6.172 9.666 0.0570 0.4353 0.2653 137ASN HB1 5718 8.244 6.121 9.749 -1.6376 1.3312 1.9677 137ASN HB2 5719 8.260 6.218 9.592 1.5900 0.2782 1.5505 137ASN CG 5720 8.105 6.067 9.587 -0.6917 0.0569 -0.8692 137ASN OD1 5721 8.118 5.944 9.614 0.2401 -0.1543 0.3653 137ASN ND2 5722 8.012 6.114 9.506 0.0149 0.5893 0.0853 137ASN HD21 5723 7.962 6.044 9.454 1.0126 -0.1100 0.0312 137ASN HD22 5724 7.972 6.201 9.534 0.3912 1.2051 -1.1961 137ASN C 5725 8.008 6.219 9.825 0.0503 -0.3347 0.4327 137ASN O 5726 7.894 6.178 9.802 -0.4807 0.3762 0.3202 138ALA N 5727 8.053 6.220 9.951 0.4608 1.3817 -0.1776 138ALA HN 5728 8.146 6.250 9.971 1.1256 0.2703 -1.4221 138ALA CA 5729 7.986 6.142 10.060 0.0092 -0.3968 0.2457 138ALA HA 5730 7.924 6.067 10.013 -1.4257 1.6123 -1.2381 138ALA CB 5731 8.083 6.085 10.157 -0.1890 -0.5063 0.2711 138ALA HB1 5732 8.130 6.169 10.213 -0.5293 0.4474 -0.8428 138ALA HB2 5733 8.167 6.030 10.109 -1.5491 -1.8329 -0.6346 138ALA HB3 5734 8.041 6.004 10.220 0.7035 -2.1536 -1.1457 138ALA C 5735 7.888 6.236 10.132 0.5002 -0.0314 0.2080 138ALA O 5736 7.771 6.207 10.163 -0.0430 -0.1120 0.0994 139ARG N 5737 7.926 6.365 10.153 -0.1122 0.4989 0.2992 139ARG HN 5738 8.022 6.380 10.131 -0.0641 0.4573 0.4791 139ARG CA 5739 7.850 6.461 10.231 -0.3107 0.1016 0.2342 139ARG HA 5740 7.807 6.414 10.318 0.5772 1.4692 1.4437 139ARG CB 5741 7.934 6.583 10.275 0.2589 -0.1071 -0.3261 139ARG HB1 5742 7.883 6.669 10.324 0.9307 -0.7783 1.6444 139ARG HB2 5743 7.987 6.614 10.183 -1.2712 2.5768 -0.4275 139ARG CG 5744 8.047 6.541 10.371 0.5012 -0.5429 0.5871 139ARG HG1 5745 8.096 6.640 10.381 -0.9753 0.2325 0.4320 139ARG HG2 5746 8.113 6.468 10.319 -0.3401 -0.9208 0.0300 139ARG CD 5747 8.003 6.485 10.508 0.4811 -0.0904 0.5010 139ARG HD1 5748 8.089 6.444 10.565 1.5558 -1.1131 -1.7231 139ARG HD2 5749 7.922 6.410 10.496 -1.3006 2.0022 -1.7739 139ARG NE 5750 7.956 6.603 10.585 -0.0111 -0.6006 0.3889 139ARG HE 5751 7.954 6.696 10.549 -2.9052 0.3539 2.6134 139ARG CZ 5752 7.899 6.606 10.704 -0.0769 -0.9709 -0.1015 139ARG NH1 5753 7.885 6.509 10.782 -0.1596 -0.0315 0.2672 139ARG HH11 5754 7.894 6.417 10.742 -2.5360 0.7927 -2.4878 139ARG HH12 5755 7.859 6.544 10.872 0.7132 0.3185 0.3975 139ARG NH2 5756 7.866 6.731 10.749 0.3397 -0.1234 -0.4837 139ARG HH21 5757 7.868 6.798 10.675 -1.5551 -1.7621 -2.1660 139ARG HH22 5758 7.798 6.746 10.820 0.3720 0.1521 -0.5115 139ARG C 5759 7.721 6.514 10.155 -0.4898 0.1874 -0.4072 139ARG O 5760 7.623 6.547 10.223 -0.2477 0.2555 0.7203 140LEU N 5761 7.720 6.527 10.018 0.3026 0.2416 -0.0468 140LEU HN 5762 7.805 6.498 9.974 -1.2323 -2.5645 -1.4918 140LEU CA 5763 7.631 6.599 9.928 -0.2552 -0.1520 -1.1141 140LEU HA 5764 7.564 6.649 9.996 0.3001 -0.9649 0.0785 140LEU CB 5765 7.720 6.702 9.849 0.0653 0.7048 -0.3620 140LEU HB1 5766 7.656 6.755 9.775 -0.2799 1.2260 0.2923 140LEU HB2 5767 7.801 6.654 9.791 1.0840 0.7818 0.9594 140LEU CG 5768 7.793 6.806 9.941 0.4204 -0.6567 0.3462 140LEU HG 5769 7.856 6.743 10.008 -0.9500 -1.3428 1.0267 140LEU CD1 5770 7.872 6.891 9.849 -0.6800 -0.5308 -0.8697 140LEU HD11 5771 7.934 6.969 9.898 0.6925 -1.3621 -1.2152 140LEU HD12 5772 7.818 6.940 9.765 0.2442 -1.4911 -2.0762 140LEU HD13 5773 7.946 6.826 9.797 -0.4058 0.0703 -1.2470 140LEU CD2 5774 7.697 6.892 10.023 -1.1250 0.7601 -0.1159 140LEU HD21 5775 7.617 6.932 9.957 0.1777 1.9485 -1.0509 140LEU HD22 5776 7.754 6.979 10.060 -0.9591 1.2775 -1.5058 140LEU HD23 5777 7.648 6.828 10.100 -0.8768 0.1441 -0.4572 140LEU C 5778 7.560 6.512 9.827 0.8797 0.7866 -0.5711 140LEU O 5779 7.503 6.557 9.728 -0.1662 0.6087 -0.5435 141ARG N 5780 7.559 6.377 9.852 -0.0998 0.2835 0.3584 141ARG HN 5781 7.603 6.345 9.936 -0.2112 3.0587 1.5813 141ARG CA 5782 7.499 6.273 9.770 -0.0835 -0.1894 0.1795 141ARG HA 5783 7.527 6.269 9.666 0.9985 0.1454 0.4401 141ARG CB 5784 7.524 6.143 9.837 0.3186 0.1880 -0.7073 141ARG HB1 5785 7.634 6.132 9.831 0.3153 0.0334 -0.4982 141ARG HB2 5786 7.465 6.061 9.790 -0.5980 1.3129 -1.5811 141ARG CG 5787 7.473 6.141 9.980 0.1963 0.3233 -0.1306 141ARG HG1 5788 7.365 6.116 9.969 0.2814 0.6565 -2.2353 141ARG HG2 5789 7.485 6.228 10.047 -1.1792 -0.5310 1.2767 141ARG CD 5790 7.530 6.010 10.060 0.2338 -0.0850 0.2596 141ARG HD1 5791 7.638 6.030 10.045 -0.4395 3.4125 -0.8087 141ARG HD2 5792 7.495 5.916 10.013 1.8361 0.4573 -2.2088 141ARG NE 5793 7.495 6.016 10.204 0.2458 -0.0832 -0.1475 141ARG HE 5794 7.545 6.082 10.261 1.4228 0.9494 -2.2682 141ARG CZ 5795 7.390 5.973 10.268 -0.0933 0.0219 0.3672 141ARG NH1 5796 7.286 5.920 10.211 0.1436 0.3332 -0.0623 141ARG HH11 5797 7.299 5.896 10.115 -1.7585 2.7700 -1.0543 141ARG HH12 5798 7.218 5.890 10.277 0.9170 1.4950 1.3317 141ARG NH2 5799 7.386 5.992 10.399 0.3123 0.4222 0.4979 141ARG HH21 5800 7.471 6.013 10.447 1.3320 0.2307 -1.1436 141ARG HH22 5801 7.296 5.975 10.440 -0.5749 2.5609 -0.3918 141ARG C 5802 7.346 6.302 9.748 -0.1669 -0.3202 -0.1077 141ARG O 5803 7.284 6.272 9.647 0.5475 -0.4152 -0.0890 142LEU N 5804 7.280 6.362 9.851 0.2676 0.5801 0.5698 142LEU HN 5805 7.317 6.385 9.940 1.1631 3.3612 -0.4044 142LEU CA 5806 7.138 6.398 9.833 -0.1783 -0.4785 0.8734 142LEU HA 5807 7.075 6.340 9.767 -1.3024 -1.5301 2.7533 142LEU CB 5808 7.062 6.384 9.966 -0.0593 -0.0029 0.5127 142LEU HB1 5809 6.952 6.403 9.965 0.0028 0.3646 -0.4326 142LEU HB2 5810 7.107 6.449 10.044 -1.7145 0.1005 1.4442 142LEU CG 5811 7.076 6.238 10.023 0.6581 0.0101 -0.1145 142LEU HG 5812 7.181 6.226 10.058 0.9424 3.8321 0.7357 142LEU CD1 5813 6.989 6.235 10.151 -0.1114 0.4327 -0.0299 142LEU HD11 5814 7.012 6.142 10.209 -0.9153 0.8176 0.9322 142LEU HD12 5815 6.881 6.244 10.126 -0.4348 0.2805 1.2233 142LEU HD13 5816 7.010 6.325 10.213 -0.6443 1.7551 -1.7187 142LEU CD2 5817 7.021 6.138 9.929 0.5746 0.4075 0.5185 142LEU HD21 5818 7.079 6.126 9.835 -0.4673 -2.5860 0.1499 142LEU HD22 5819 6.914 6.157 9.910 0.6796 0.9973 0.5066 142LEU HD23 5820 7.037 6.046 9.989 -0.3063 0.6805 1.1921 142LEU C 5821 7.119 6.542 9.780 0.3239 0.7733 0.3048 142LEU O 5822 7.007 6.586 9.751 0.4352 0.2737 0.3047 143ARG N 5823 7.225 6.622 9.789 0.3401 0.6622 0.1062 143ARG HN 5824 7.315 6.583 9.808 0.3925 1.7015 2.2641 143ARG CA 5825 7.221 6.764 9.762 0.3882 -0.4350 0.6118 143ARG HA 5826 7.121 6.802 9.780 0.4344 0.5748 -1.0371 143ARG CB 5827 7.320 6.842 9.857 -0.4164 0.0060 0.3368 143ARG HB1 5828 7.319 6.950 9.830 1.3795 0.2603 1.1313 143ARG HB2 5829 7.421 6.808 9.826 -1.7407 -2.3266 -1.7697 143ARG CG 5830 7.285 6.845 10.006 -0.6737 -0.2442 0.4444 143ARG HG1 5831 7.342 6.931 10.047 -2.4632 0.3129 1.8946 143ARG HG2 5832 7.319 6.751 10.055 -0.9325 -1.4060 -1.5059 143ARG CD 5833 7.131 6.865 10.043 0.0448 0.2221 -0.5727 143ARG HD1 5834 7.126 6.877 10.153 -0.1857 -1.1229 -0.4291 143ARG HD2 5835 7.084 6.767 10.022 3.1911 -1.5200 -0.1434 143ARG NE 5836 7.066 6.979 9.965 -0.1430 0.0609 -0.6906 143ARG HE 5837 7.126 7.046 9.920 2.6059 -1.2127 0.8164 143ARG CZ 5838 6.941 7.022 9.994 -0.0514 -0.1416 -0.1158 143ARG NH1 5839 6.853 6.966 10.078 -0.1587 -0.4876 0.3718 143ARG HH11 5840 6.879 6.886 10.132 -1.9064 -2.5342 -1.5893 143ARG HH12 5841 6.773 7.018 10.107 -0.1022 -1.5466 2.6472 143ARG NH2 5842 6.894 7.134 9.946 0.3703 -0.2229 -0.0335 143ARG HH21 5843 6.959 7.189 9.893 0.8216 -0.4157 0.3185 143ARG HH22 5844 6.800 7.164 9.962 0.0127 -1.3869 0.1798 143ARG C 5845 7.276 6.798 9.625 0.2279 0.2237 -0.0876 143ARG O 5846 7.248 6.914 9.581 -0.1389 0.4506 0.2226 144VAL N 5847 7.343 6.703 9.550 0.1458 -0.3391 0.2666 144VAL HN 5848 7.383 6.624 9.596 0.3132 2.0442 4.8393 144VAL CA 5849 7.380 6.726 9.409 -0.3557 0.6599 0.1165 144VAL HA 5850 7.407 6.830 9.405 -0.0542 0.5649 -0.2462 144VAL CB 5851 7.501 6.632 9.368 -0.3440 -0.1104 -0.0267 144VAL HB 5852 7.521 6.657 9.261 -2.0993 1.2784 -0.0804 144VAL CG1 5853 7.627 6.684 9.441 -0.9399 0.4732 -0.6050 144VAL HG11 5854 7.619 6.662 9.549 0.6813 -0.8714 -0.7212 144VAL HG12 5855 7.634 6.792 9.414 1.3859 0.8807 1.3006 144VAL HG13 5856 7.716 6.627 9.407 -1.6468 0.0535 -1.8112 144VAL CG2 5857 7.471 6.479 9.384 0.3032 0.3814 -0.3100 144VAL HG21 5858 7.457 6.452 9.491 2.0401 -0.1678 -0.1951 144VAL HG22 5859 7.560 6.420 9.354 0.3120 1.5042 -2.7280 144VAL HG23 5860 7.380 6.454 9.324 0.7569 0.2472 -0.9512 144VAL C 5861 7.263 6.709 9.312 -0.1380 0.1774 0.1834 144VAL O 5862 7.179 6.620 9.321 -0.6984 0.6452 0.1002 145SER N 5863 7.254 6.799 9.213 -0.0772 0.4031 -0.2715 145SER HN 5864 7.317 6.876 9.200 -0.6141 0.5582 -2.3139 145SER CA 5865 7.151 6.791 9.115 0.2891 0.1182 0.2230 145SER HA 5866 7.073 6.723 9.147 -0.7806 1.1572 -0.0650 145SER CB 5867 7.084 6.929 9.091 0.0314 0.3712 0.1364 145SER HB1 5868 7.157 6.997 9.043 -2.0287 2.1826 -0.6140 145SER HB2 5869 7.066 6.971 9.193 -1.5426 0.7528 -0.2709 145SER OG 5870 6.955 6.914 9.024 0.2924 -0.5622 -0.1234 145SER HG1 5871 6.906 6.995 9.038 0.5414 -0.6692 1.5903 145SER C 5872 7.214 6.749 8.980 -0.9314 0.7564 0.1379 145SER O 5873 7.336 6.754 8.967 -0.1756 0.1001 -0.2031 146GLY N 5874 7.125 6.709 8.877 -0.0679 -0.0417 0.3333 146GLY HN 5875 7.029 6.715 8.902 -0.4882 1.2270 -1.3990 146GLY CA 5876 7.155 6.704 8.745 0.2518 -0.0319 0.1234 146GLY HA1 5877 7.154 6.601 8.713 1.4752 -0.1519 0.4075 146GLY HA2 5878 7.250 6.751 8.726 -0.8193 2.1291 -0.1798 146GLY C 5879 7.055 6.773 8.655 -0.1643 0.0130 0.5572 146GLY O 5880 7.065 6.773 8.534 0.0870 0.2246 0.3652 147ALA N 5881 6.946 6.830 8.719 -0.2210 -0.3903 0.6332 147ALA HN 5882 6.931 6.848 8.816 -0.2937 3.2153 0.0942 147ALA CA 5883 6.837 6.895 8.655 -0.3851 0.3426 -0.6219 147ALA HA 5884 6.791 6.828 8.583 1.1719 -0.9880 -0.4235 147ALA CB 5885 6.742 6.951 8.765 0.1561 -0.2909 -0.7876 147ALA HB1 5886 6.651 6.993 8.718 0.9728 0.9284 -1.3375 147ALA HB2 5887 6.794 7.029 8.825 0.0611 -0.6756 -0.1890 147ALA HB3 5888 6.724 6.883 8.851 1.7828 -0.1758 -0.3077 147ALA C 5889 6.881 7.013 8.563 -0.2399 -0.4453 -0.5058 147ALA O 5890 6.849 7.027 8.450 0.0009 -0.3049 0.2771 148VAL N 5891 6.975 7.096 8.612 -0.3111 0.1821 -0.2291 148VAL HN 5892 7.016 7.085 8.702 0.0503 -0.6513 -0.4899 148VAL CA 5893 7.016 7.213 8.536 -0.5656 0.5181 -0.4249 148VAL HA 5894 6.936 7.270 8.492 -0.4247 1.6745 0.7670 148VAL CB 5895 7.092 7.303 8.628 0.9924 -0.2524 -0.0314 148VAL HB 5896 7.172 7.255 8.689 -0.3228 -1.4975 0.7726 148VAL CG1 5897 7.169 7.416 8.554 -0.5925 0.5786 -0.3075 148VAL HG11 5898 7.267 7.383 8.513 -0.2791 -1.6358 1.9859 148VAL HG12 5899 7.191 7.496 8.628 2.2218 -0.4815 0.1392 148VAL HG13 5900 7.106 7.466 8.477 -1.4161 -0.2955 -0.2052 148VAL CG2 5901 6.991 7.370 8.727 0.8338 0.9494 -0.1948 148VAL HG21 5902 6.949 7.291 8.793 -0.7239 0.1612 -2.0324 148VAL HG22 5903 6.913 7.420 8.665 0.6691 0.4813 -0.3727 148VAL HG23 5904 7.045 7.444 8.789 0.6319 0.7728 0.1931 148VAL C 5905 7.112 7.169 8.423 -0.9155 0.6974 -0.0907 148VAL O 5906 7.081 7.203 8.310 -0.9402 0.4359 0.0050 149ALA N 5907 7.211 7.081 8.451 -0.5410 -0.1123 0.1181 149ALA HN 5908 7.229 7.056 8.545 0.7398 -0.1913 -0.1245 149ALA CA 5909 7.302 7.030 8.347 0.4920 0.0262 -0.1041 149ALA HA 5910 7.362 7.107 8.300 1.2988 -0.9485 -0.7172 149ALA CB 5911 7.398 6.931 8.407 0.1060 -0.1779 0.7556 149ALA HB1 5912 7.466 6.989 8.473 0.6541 0.9064 -0.7090 149ALA HB2 5913 7.465 6.898 8.325 1.6506 3.8762 0.1795 149ALA HB3 5914 7.351 6.843 8.456 -3.2916 1.1199 0.0516 149ALA C 5915 7.231 6.963 8.228 0.0460 -0.3415 0.7436 149ALA O 5916 7.266 6.991 8.113 -0.0485 0.1082 0.7228 150THR N 5917 7.131 6.876 8.251 0.5737 -0.3419 -0.3219 150THR HN 5918 7.091 6.861 8.341 -1.6773 0.3724 -1.1576 150THR CA 5919 7.054 6.818 8.140 0.3318 0.7288 -1.0174 150THR HA 5920 7.127 6.782 8.069 -0.0646 -0.0716 -1.0348 150THR CB 5921 6.974 6.698 8.194 0.1643 -1.1657 0.4557 150THR HB 5922 6.914 6.652 8.112 2.4112 -0.3727 -1.7580 150THR OG1 5923 6.892 6.734 8.301 -0.7404 -0.6830 0.0769 150THR HG1 5924 6.947 6.756 8.377 1.9375 0.2797 -1.9970 150THR CG2 5925 7.072 6.589 8.243 0.4785 -0.5955 0.3617 150THR HG21 5926 7.151 6.626 8.312 2.0754 -0.7519 -1.2937 150THR HG22 5927 7.118 6.539 8.155 -2.8859 -2.1772 -0.6485 150THR HG23 5928 7.009 6.512 8.292 -0.4951 -0.4990 -0.7089 150THR C 5929 6.966 6.910 8.066 -0.1531 0.0066 -0.2994 150THR O 5930 6.954 6.904 7.944 -0.2265 0.0161 0.0282 151ALA N 5931 6.894 7.002 8.130 0.7857 -0.1015 -0.1674 151ALA HN 5932 6.887 7.007 8.230 2.7004 1.8517 -0.0764 151ALA CA 5933 6.820 7.103 8.054 -0.0054 -0.0484 -0.2966 151ALA HA 5934 6.756 7.045 7.990 1.6267 -2.6321 0.2413 151ALA CB 5935 6.749 7.203 8.151 0.6235 0.0047 -0.0313 151ALA HB1 5936 6.837 7.226 8.215 1.2895 -0.8239 -0.6139 151ALA HB2 5937 6.676 7.146 8.211 1.3006 -0.7180 0.1288 151ALA HB3 5938 6.698 7.292 8.108 0.0828 -0.8672 -1.2721 151ALA C 5939 6.894 7.194 7.960 -0.1469 0.4784 0.0885 151ALA O 5940 6.838 7.230 7.849 0.2656 -0.3555 -0.1531 152VAL N 5941 7.021 7.224 7.981 -0.1616 -0.3474 -0.4298 152VAL HN 5942 7.059 7.178 8.060 -0.1023 -1.7899 -1.2626 152VAL CA 5943 7.113 7.312 7.905 0.5875 0.3892 -0.1322 152VAL HA 5944 7.059 7.399 7.870 0.0582 0.1518 0.0778 152VAL CB 5945 7.225 7.350 7.986 -0.0222 0.0627 -0.0999 152VAL HB 5946 7.281 7.268 8.036 -0.3652 0.4732 0.9951 152VAL CG1 5947 7.337 7.429 7.906 -0.4656 0.2832 -0.7383 152VAL HG11 5948 7.291 7.518 7.860 -0.4167 0.4162 -0.5308 152VAL HG12 5949 7.386 7.361 7.832 -0.1191 -0.4801 0.1670 152VAL HG13 5950 7.411 7.457 7.984 -1.8365 1.0646 0.3243 152VAL CG2 5951 7.168 7.450 8.088 0.2837 -0.0496 -0.7633 152VAL HG21 5952 7.241 7.485 8.164 0.9538 -0.9600 -0.9791 152VAL HG22 5953 7.086 7.405 8.147 0.6109 0.4177 0.0568 152VAL HG23 5954 7.142 7.546 8.037 1.2220 1.6015 1.6446 152VAL C 5955 7.159 7.243 7.783 -0.0821 0.4662 -0.0625 152VAL O 5956 7.156 7.294 7.669 0.1591 0.1058 0.2080 153LEU N 5957 7.196 7.115 7.801 0.6128 -0.7304 0.4332 153LEU HN 5958 7.209 7.067 7.887 2.0689 -0.1103 0.5828 153LEU CA 5959 7.246 7.043 7.687 0.4116 -0.4632 0.2897 153LEU HA 5960 7.310 7.106 7.627 0.7537 0.6193 1.7198 153LEU CB 5961 7.334 6.923 7.730 -0.2231 -0.3003 0.6457 153LEU HB1 5962 7.426 6.961 7.778 -1.6055 0.3932 2.9039 153LEU HB2 5963 7.364 6.864 7.641 1.6659 -0.2457 1.2089 153LEU CG 5964 7.270 6.810 7.821 0.4676 -0.2207 0.3290 153LEU HG 5965 7.191 6.853 7.887 -1.2280 -1.8970 -0.4838 153LEU CD1 5966 7.203 6.694 7.739 0.0476 -0.2096 -0.2768 153LEU HD11 5967 7.153 6.632 7.816 -3.0467 1.2501 -0.9719 153LEU HD12 5968 7.286 6.639 7.689 -0.5495 -0.8580 -0.5673 153LEU HD13 5969 7.127 6.714 7.660 -0.1631 -1.1430 -0.3271 153LEU CD2 5970 7.373 6.750 7.912 0.4767 0.8978 -0.2503 153LEU HD21 5971 7.457 6.718 7.847 0.4560 2.7378 -1.2443 153LEU HD22 5972 7.342 6.660 7.970 -2.4535 1.4981 -0.6790 153LEU HD23 5973 7.412 6.816 7.992 -1.7231 -1.5991 3.1846 153LEU C 5974 7.132 7.009 7.591 -0.8633 0.3515 -0.1976 153LEU O 5975 7.149 6.988 7.473 -0.0969 0.4207 -0.0256 154TRP N 5976 7.005 6.995 7.643 0.5202 0.4755 -0.2902 154TRP HN 5977 6.986 6.995 7.741 -2.4224 -2.5133 -0.6850 154TRP CA 5978 6.891 6.988 7.555 -0.5253 -0.4840 0.3132 154TRP HA 5979 6.905 6.912 7.480 3.0445 1.7416 -1.6010 154TRP CB 5980 6.762 6.957 7.632 0.8424 0.2292 0.3939 154TRP HB1 5981 6.678 6.980 7.563 2.0642 -0.3492 -1.3483 154TRP HB2 5982 6.751 7.032 7.714 -0.2412 0.5318 -0.0026 154TRP CG 5983 6.747 6.818 7.684 0.9988 0.3129 0.2560 154TRP CD1 5984 6.712 6.783 7.811 0.1313 0.3516 -0.0300 154TRP HD1 5985 6.708 6.852 7.894 2.3138 -0.1219 0.5238 154TRP NE1 5986 6.680 6.647 7.814 -0.0543 -0.2394 -0.4186 154TRP HE1 5987 6.702 6.601 7.897 3.0126 -0.2450 -1.1275 154TRP CE2 5988 6.699 6.590 7.690 -0.3945 -0.4671 0.1994 154TRP CD2 5989 6.736 6.697 7.603 0.8984 -0.5156 0.2052 154TRP CE3 5990 6.751 6.676 7.466 -0.4282 0.5918 -0.0068 154TRP HE3 5991 6.781 6.753 7.396 -3.0139 -0.5434 -2.6023 154TRP CZ3 5992 6.719 6.549 7.418 -0.1584 0.1965 0.0269 154TRP HZ3 5993 6.728 6.530 7.312 0.6927 -2.3511 0.5077 154TRP CZ2 5994 6.682 6.459 7.644 -0.0012 -0.3635 0.2632 154TRP HZ2 5995 6.656 6.372 7.703 -0.9514 0.6173 1.3309 154TRP CH2 5996 6.706 6.440 7.510 -0.2846 -0.2588 0.4595 154TRP HH2 5997 6.696 6.348 7.455 0.0517 0.5608 -1.0334 154TRP C 5998 6.869 7.112 7.465 -0.5161 0.0892 0.0643 154TRP O 5999 6.854 7.100 7.344 -0.0756 0.4282 -0.3041 155VAL N 6000 6.877 7.237 7.521 0.3918 -0.1168 -0.7096 155VAL HN 6001 6.896 7.254 7.617 -1.8845 -1.4651 0.0616 155VAL CA 6002 6.858 7.357 7.442 0.0329 0.1139 -0.4583 155VAL HA 6003 6.772 7.332 7.381 -0.1873 -0.3446 0.0299 155VAL CB 6004 6.837 7.484 7.529 0.4116 1.3652 0.7704 155VAL HB 6005 6.931 7.497 7.587 2.3350 -1.4911 -1.4300 155VAL CG1 6006 6.808 7.609 7.438 0.3195 0.3653 -0.1826 155VAL HG11 6007 6.713 7.593 7.383 -0.1609 -0.7528 0.9399 155VAL HG12 6008 6.893 7.626 7.368 0.7506 -0.7166 0.0603 155VAL HG13 6009 6.784 7.695 7.503 -1.1989 0.0243 -0.2590 155VAL CG2 6010 6.715 7.461 7.615 -0.0276 0.5006 0.0993 155VAL HG21 6011 6.625 7.446 7.550 1.0531 -1.6979 -1.0023 155VAL HG22 6012 6.687 7.555 7.666 -1.6317 0.5458 -0.7707 155VAL HG23 6013 6.730 7.386 7.696 0.7450 1.0707 0.4907 155VAL C 6014 6.977 7.375 7.343 -0.4274 -0.3596 -0.5316 155VAL O 6015 6.948 7.411 7.228 0.4169 0.1804 0.1052 156LEU N 6016 7.101 7.349 7.394 0.0364 -0.1982 -0.4267 156LEU HN 6017 7.105 7.322 7.490 -0.2436 -0.4982 -0.4962 156LEU CA 6018 7.225 7.341 7.328 0.1963 0.6943 0.0880 156LEU HA 6019 7.230 7.432 7.270 -1.2430 -0.3145 -1.7286 156LEU CB 6020 7.352 7.304 7.410 0.1589 0.5874 -0.8331 156LEU HB1 6021 7.340 7.199 7.445 -1.3394 0.8507 -0.4905 156LEU HB2 6022 7.338 7.359 7.506 -1.2636 -0.7606 -0.2140 156LEU CG 6023 7.490 7.314 7.343 0.1484 0.1786 -0.9227 156LEU HG 6024 7.494 7.261 7.246 0.8858 -3.4244 0.8950 156LEU CD1 6025 7.541 7.460 7.334 -0.2895 -0.2502 0.0792 156LEU HD11 6026 7.650 7.461 7.312 -0.2780 1.1443 0.1285 156LEU HD12 6027 7.529 7.496 7.438 -1.9495 -0.2614 -0.0748 156LEU HD13 6028 7.489 7.521 7.256 -0.3636 1.9997 1.8153 156LEU CD2 6029 7.592 7.240 7.439 0.1181 -0.1816 0.3865 156LEU HD21 6030 7.614 7.305 7.526 0.6529 0.2558 -0.0695 156LEU HD22 6031 7.690 7.229 7.389 0.1584 -1.0372 0.6317 156LEU HD23 6032 7.546 7.145 7.477 3.5245 -1.2523 2.3447 156LEU C 6033 7.227 7.243 7.212 0.0326 0.3833 -0.3072 156LEU O 6034 7.264 7.284 7.103 0.9865 0.3820 0.1175 157ALA N 6035 7.172 7.113 7.227 -0.7502 0.0087 0.1400 157ALA HN 6036 7.137 7.070 7.310 -5.4232 0.6959 -1.1968 157ALA CA 6037 7.161 7.016 7.111 0.3946 0.1470 0.2156 157ALA HA 6038 7.260 7.005 7.068 1.0533 -1.9385 2.0401 157ALA CB 6039 7.113 6.881 7.175 0.1626 0.1048 0.1953 157ALA HB1 6040 7.031 6.889 7.249 -0.0268 0.7512 -0.0729 157ALA HB2 6041 7.195 6.853 7.244 -0.1319 1.3921 1.1062 157ALA HB3 6042 7.103 6.797 7.102 2.5436 0.9903 -1.2861 157ALA C 6043 7.061 7.063 7.004 -0.2178 -0.3519 0.0341 157ALA O 6044 7.086 7.058 6.878 -0.0153 0.0148 0.3805 158ALA N 6045 6.946 7.115 7.054 0.2660 0.0197 -0.3866 158ALA HN 6046 6.924 7.119 7.151 0.1132 -0.8242 -0.3788 158ALA CA 6047 6.847 7.172 6.966 0.8520 0.1794 -0.2869 158ALA HA 6048 6.816 7.091 6.902 -0.3783 -0.4258 1.0241 158ALA CB 6049 6.730 7.216 7.047 -0.1946 0.4588 -0.3055 158ALA HB1 6050 6.641 7.234 6.983 -0.8992 -0.1545 0.4843 158ALA HB2 6051 6.749 7.301 7.116 0.8272 0.4497 -0.5512 158ALA HB3 6052 6.698 7.129 7.108 1.4521 0.5347 0.7493 158ALA C 6053 6.896 7.286 6.877 -0.8387 -0.7921 -0.2273 158ALA O 6054 6.868 7.287 6.759 -0.2275 0.3701 -0.2551 159LEU N 6055 6.979 7.378 6.930 -0.3102 -0.3869 0.3142 159LEU HN 6056 6.990 7.386 7.029 -0.5796 -2.6493 0.5847 159LEU CA 6057 7.051 7.483 6.864 -0.3116 0.3357 0.1694 159LEU HA 6058 6.979 7.546 6.812 -1.1950 0.6083 1.6644 159LEU CB 6059 7.119 7.579 6.975 -0.1662 -0.2282 0.2255 159LEU HB1 6060 7.180 7.519 7.046 -0.2816 0.8517 1.2742 159LEU HB2 6061 7.040 7.627 7.038 0.7450 0.6528 0.7303 159LEU CG 6062 7.213 7.688 6.928 0.0441 0.6089 0.9280 159LEU HG 6063 7.293 7.642 6.867 -0.0013 0.8664 0.6718 159LEU CD1 6064 7.145 7.789 6.845 0.0098 -0.1898 0.0694 159LEU HD11 6065 7.216 7.868 6.812 -0.7334 -0.1204 -1.4599 159LEU HD12 6066 7.062 7.844 6.895 -0.6796 -0.7072 -0.4761 159LEU HD13 6067 7.107 7.754 6.746 -1.4727 1.9357 -0.2056 159LEU CD2 6068 7.296 7.748 7.048 0.4822 0.3849 -0.2175 159LEU HD21 6069 7.313 7.676 7.131 0.7431 1.1659 0.4233 159LEU HD22 6070 7.230 7.828 7.088 -1.3439 -0.0111 -2.2791 159LEU HD23 6071 7.393 7.793 7.018 -0.6976 3.1550 -0.1378 159LEU C 6072 7.156 7.442 6.765 -0.2829 -0.1972 -0.4250 159LEU O 6073 7.162 7.490 6.650 0.1301 -0.6600 0.2315 160LEU N 6074 7.233 7.339 6.802 -0.8437 -0.4170 0.2526 160LEU HN 6075 7.228 7.287 6.886 3.3137 0.3791 1.2160 160LEU CA 6076 7.343 7.285 6.725 0.3877 -0.3526 0.0575 160LEU HA 6077 7.402 7.370 6.694 -0.2184 0.1730 0.3001 160LEU CB 6078 7.434 7.193 6.820 0.2837 -0.7127 0.1632 160LEU HB1 6079 7.385 7.100 6.856 -0.4624 0.3619 2.0778 160LEU HB2 6080 7.463 7.251 6.911 -0.2418 1.1477 -0.7993 160LEU CG 6081 7.568 7.151 6.752 -0.0923 0.2839 0.5441 160LEU HG 6082 7.543 7.097 6.658 -3.1867 -0.5821 1.7386 160LEU CD1 6083 7.650 7.270 6.700 0.1250 0.7111 1.0317 160LEU HD11 6084 7.722 7.231 6.625 -1.7489 -2.7764 0.8256 160LEU HD12 6085 7.693 7.323 6.788 -1.8886 1.1460 1.8174 160LEU HD13 6086 7.581 7.339 6.648 -2.6685 -1.2856 1.8185 160LEU CD2 6087 7.644 7.058 6.849 1.1218 -0.0454 -0.1892 160LEU HD21 6088 7.590 6.968 6.886 2.7706 -0.8497 0.3729 160LEU HD22 6089 7.672 7.106 6.946 -1.7372 -0.3575 0.8835 160LEU HD23 6090 7.737 7.019 6.801 1.6824 -0.9178 1.4998 160LEU C 6091 7.303 7.209 6.592 0.6126 0.0645 -0.0546 160LEU O 6092 7.370 7.203 6.482 -0.1589 -0.0239 -0.4476 161ALA N 6093 7.183 7.157 6.598 -0.0785 0.1754 0.0210 161ALA HN 6094 7.126 7.160 6.680 0.1307 0.4730 0.1578 161ALA CA 6095 7.118 7.070 6.503 -0.0243 -0.6149 0.1452 161ALA HA 6096 7.192 7.033 6.434 0.5590 0.9225 -0.0871 161ALA CB 6097 7.031 6.973 6.581 -0.2418 0.8647 0.0727 161ALA HB1 6098 7.091 6.903 6.644 -0.0365 0.7040 -0.2988 161ALA HB2 6099 6.984 6.899 6.512 0.7954 -0.1229 0.3768 161ALA HB3 6100 6.962 7.008 6.661 -0.8649 0.9922 -0.5119 161ALA C 6101 7.028 7.156 6.412 -0.0287 0.2719 0.0542 161ALA O 6102 6.963 7.113 6.316 -0.1626 -0.3990 -0.4827 162MET N 6103 7.008 7.278 6.453 0.7747 -0.1271 0.3307 162MET HN 6104 7.065 7.308 6.529 -0.0642 0.3120 0.7987 162MET CA 6105 6.911 7.372 6.402 -0.4182 -0.0345 -0.1574 162MET HA 6106 6.811 7.331 6.407 -1.3233 2.1561 1.6739 162MET CB 6107 6.909 7.502 6.496 0.1719 -0.1465 0.5963 162MET HB1 6108 7.011 7.544 6.484 0.4125 0.1660 3.2846 162MET HB2 6109 6.888 7.464 6.598 0.7279 -1.5616 0.2066 162MET CG 6110 6.797 7.609 6.470 0.0339 -0.0534 0.0807 162MET HG1 6111 6.805 7.625 6.361 -0.7534 3.5593 0.4379 162MET HG2 6112 6.825 7.710 6.506 -1.1825 -0.1563 1.3932 162MET SD 6113 6.619 7.587 6.510 -0.3152 0.2449 0.1046 162MET CE 6114 6.562 7.735 6.432 -0.3909 -0.6555 1.1744 162MET HE1 6115 6.560 7.741 6.321 -1.2873 1.5896 1.2542 162MET HE2 6116 6.620 7.822 6.471 -0.5029 -0.2035 0.3668 162MET HE3 6117 6.453 7.752 6.447 -0.2186 -0.1892 1.9343 162MET C 6118 6.932 7.413 6.258 0.5978 0.3413 0.0171 162MET O 6119 6.836 7.424 6.181 -0.1759 0.0342 0.1456 163PRO N 6120 7.061 7.437 6.208 0.0989 0.0756 0.2483 163PRO CD 6121 7.190 7.453 6.282 0.6745 0.3440 -1.2247 163PRO HD1 6122 7.232 7.354 6.308 -0.6865 -0.3198 -1.4346 163PRO HD2 6123 7.181 7.514 6.374 0.9492 -3.3098 1.4592 163PRO CA 6124 7.088 7.438 6.063 -0.8792 -0.5330 0.1941 163PRO HA 6125 7.051 7.532 6.025 0.9234 0.3696 0.5406 163PRO CB 6126 7.245 7.432 6.058 1.3040 -0.1199 -1.3821 163PRO HB1 6127 7.292 7.472 5.965 2.0526 0.7789 -0.6340 163PRO HB2 6128 7.270 7.328 6.090 3.2757 0.8033 0.2914 163PRO CG 6129 7.281 7.516 6.177 -0.3903 -0.1442 -0.3754 163PRO HG1 6130 7.388 7.502 6.205 -0.9746 -0.9535 1.6614 163PRO HG2 6131 7.251 7.619 6.151 -1.4077 -0.5409 -0.8374 163PRO C 6132 7.032 7.329 5.974 0.4798 -0.2893 0.2086 163PRO O 6133 6.996 7.364 5.862 1.1441 -0.2278 0.0458 164VAL N 6134 7.018 7.206 6.024 -0.1118 0.3289 -0.0298 164VAL HN 6135 7.065 7.183 6.109 2.6234 -0.9166 -1.7379 164VAL CA 6136 6.948 7.096 5.964 0.0142 0.1278 -0.2497 164VAL HA 6137 6.986 7.089 5.863 0.2396 1.4441 -0.2779 164VAL CB 6138 6.996 6.958 6.021 -0.1723 0.0592 0.2672 164VAL HB 6139 6.967 6.946 6.128 -4.1564 -2.5916 -0.8722 164VAL CG1 6140 6.923 6.838 5.955 0.5862 0.7873 0.1531 164VAL HG11 6141 6.815 6.850 5.980 0.1598 0.2336 -1.3055 164VAL HG12 6142 6.964 6.745 6.000 -0.5781 -0.7381 -1.7795 164VAL HG13 6143 6.923 6.825 5.845 -1.2015 -1.7184 0.3612 164VAL CG2 6144 7.147 6.952 5.998 0.1585 -0.5351 -0.5226 164VAL HG21 6145 7.187 6.961 5.895 0.6364 -0.4630 -0.3339 164VAL HG22 6146 7.195 6.860 6.039 0.4685 -0.8013 -1.4621 164VAL HG23 6147 7.194 7.032 6.060 -3.6700 0.4497 1.3820 164VAL C 6148 6.799 7.119 5.949 -0.5938 0.0350 -0.4527 164VAL O 6149 6.736 7.073 5.851 -0.2840 0.4611 0.4800 165MET N 6150 6.738 7.181 6.047 -0.6366 0.3466 -0.1952 165MET HN 6151 6.792 7.211 6.126 -1.5220 -0.9338 0.9615 165MET CA 6152 6.595 7.201 6.046 0.8047 -0.2089 0.2857 165MET HA 6153 6.549 7.104 6.035 -0.1518 0.1024 1.4702 165MET CB 6154 6.549 7.259 6.184 -0.0933 -0.9721 -0.2252 165MET HB1 6155 6.582 7.365 6.182 -2.8500 0.0537 2.0199 165MET HB2 6156 6.610 7.206 6.260 1.9549 -0.7882 -1.6623 165MET CG 6157 6.397 7.255 6.209 0.1591 0.0045 -0.2256 165MET HG1 6158 6.360 7.336 6.143 1.2151 -0.5136 -1.5001 165MET HG2 6159 6.378 7.302 6.307 0.8686 -0.5031 0.1638 165MET SD 6160 6.304 7.095 6.190 -0.0049 -0.0637 -0.3437 165MET CE 6161 6.138 7.164 6.211 0.9065 -0.1721 0.0836 165MET HE1 6162 6.136 7.229 6.302 -0.1451 0.0811 -0.1113 165MET HE2 6163 6.055 7.091 6.216 0.8245 -0.1888 -1.3572 165MET HE3 6164 6.111 7.232 6.128 1.8779 0.1858 0.0395 165MET C 6165 6.555 7.296 5.935 -0.4108 -0.2811 -0.0126 165MET O 6166 6.453 7.274 5.871 -0.2526 -0.3242 0.3143 166VAL N 6167 6.636 7.406 5.918 0.1511 -0.2985 0.0645 166VAL HN 6168 6.712 7.425 5.979 1.5715 -0.4814 -1.5398 166VAL CA 6169 6.625 7.503 5.801 -0.6755 0.6990 0.0388 166VAL HA 6170 6.519 7.519 5.793 -0.3532 2.4132 -1.6419 166VAL CB 6171 6.691 7.638 5.833 -0.0781 0.5606 -0.4239 166VAL HB 6172 6.800 7.622 5.849 0.3139 2.0716 -1.3617 166VAL CG1 6173 6.683 7.726 5.709 -0.0889 0.3135 -0.2205 166VAL HG11 6174 6.715 7.677 5.615 -0.4097 -0.7317 0.2057 166VAL HG12 6175 6.750 7.812 5.731 0.3890 -0.2512 0.5782 166VAL HG13 6176 6.584 7.770 5.685 -0.4068 0.2276 0.8537 166VAL CG2 6177 6.629 7.696 5.966 -0.3916 0.4635 -0.0076 166VAL HG21 6178 6.657 7.803 5.971 1.3450 0.0316 0.5248 166VAL HG22 6179 6.666 7.653 6.062 2.0969 1.2260 -0.5425 166VAL HG23 6180 6.519 7.680 5.967 -0.0311 -2.7474 0.0664 166VAL C 6181 6.667 7.439 5.671 -0.4873 -0.2571 -0.3898 166VAL O 6182 6.595 7.447 5.570 -0.0837 -0.5812 -0.6056 167LEU N 6183 6.782 7.368 5.663 0.0445 -0.1113 0.6090 167LEU HN 6184 6.840 7.361 5.744 -2.7651 -1.6626 2.6836 167LEU CA 6185 6.847 7.328 5.535 0.1456 -0.3211 -0.2976 167LEU HA 6186 6.815 7.402 5.463 -1.3764 -0.2036 0.4717 167LEU CB 6187 7.004 7.346 5.556 0.3378 0.9317 -0.1470 167LEU HB1 6188 7.064 7.321 5.467 2.3230 -1.0506 1.6204 167LEU HB2 6189 7.036 7.275 5.636 -2.6231 -0.8809 -0.4273 167LEU CG 6190 7.053 7.493 5.586 1.1908 0.6775 -0.4337 167LEU HG 6191 7.005 7.533 5.677 0.1246 0.8627 -1.0597 167LEU CD1 6192 7.201 7.497 5.602 -0.0565 -0.5713 0.2245 167LEU HD11 6193 7.249 7.454 5.512 -0.0814 -1.4909 0.6333 167LEU HD12 6194 7.230 7.428 5.684 1.0845 1.0519 1.2346 167LEU HD13 6195 7.230 7.603 5.620 0.6977 -0.3670 -1.9097 167LEU CD2 6196 7.005 7.595 5.476 0.4522 -0.1381 -0.0706 167LEU HD21 6197 7.046 7.574 5.375 -1.0449 -2.4456 -0.2868 167LEU HD22 6198 7.018 7.699 5.511 0.1819 -1.2211 3.7327 167LEU HD23 6199 6.897 7.588 5.454 -0.2010 4.2976 0.9294 167LEU C 6200 6.812 7.199 5.471 -0.4327 -0.3614 -0.2107 167LEU O 6201 6.830 7.174 5.350 -0.3681 -0.0693 -0.2668 168ARG N 6202 6.756 7.098 5.537 0.0121 -0.0648 -0.4854 168ARG HN 6203 6.722 7.105 5.631 0.3172 -0.0938 -0.3722 168ARG CA 6204 6.711 6.973 5.472 -0.5547 0.3831 -0.2270 168ARG HA 6205 6.788 6.951 5.399 1.2658 2.1781 1.0390 168ARG CB 6206 6.692 6.857 5.577 -0.3402 -0.4555 0.1325 168ARG HB1 6207 6.602 6.878 5.638 -1.9101 -3.5854 -0.8698 168ARG HB2 6208 6.776 6.864 5.649 -1.1254 -0.0153 1.0305 168ARG CG 6209 6.710 6.713 5.525 -0.0511 -0.1747 0.0051 168ARG HG1 6210 6.665 6.705 5.425 0.8099 -0.8294 -0.3453 168ARG HG2 6211 6.649 6.645 5.588 0.1754 -2.6655 -2.2866 168ARG CD 6212 6.858 6.665 5.539 -0.4653 -0.7003 0.0110 168ARG HD1 6213 6.890 6.681 5.644 -2.1523 2.0491 0.1985 168ARG HD2 6214 6.922 6.734 5.481 0.5319 0.9001 2.8171 168ARG NE 6215 6.871 6.526 5.477 -0.2616 0.1475 -0.1533 168ARG HE 6216 6.804 6.485 5.415 0.1120 -1.0834 0.2285 168ARG CZ 6217 6.951 6.435 5.523 0.1875 -0.8229 0.7295 168ARG NH1 6218 7.028 6.442 5.627 0.7874 0.0255 0.0604 168ARG HH11 6219 7.050 6.530 5.667 2.4682 -0.5685 0.5126 168ARG HH12 6220 7.062 6.355 5.663 1.3895 -0.9687 -2.6508 168ARG NH2 6221 6.960 6.319 5.454 -0.1849 0.0571 -0.4122 168ARG HH21 6222 6.906 6.319 5.370 1.2433 -2.3975 -1.4110 168ARG HH22 6223 7.026 6.246 5.469 0.7185 1.1026 1.0128 168ARG C 6224 6.585 6.984 5.388 0.6235 0.6136 0.3293 168ARG O 6225 6.488 7.047 5.426 -0.4311 0.1260 -0.1672 169THR N 6226 6.591 6.935 5.263 0.6302 0.0015 -0.9793 169THR HN 6227 6.668 6.883 5.225 -0.0154 -1.8098 0.0491 169THR CA 6228 6.481 6.948 5.165 -0.5336 -0.8184 -0.7984 169THR HA 6229 6.394 6.962 5.227 0.8060 0.2961 0.9031 169THR CB 6230 6.510 7.072 5.071 -0.4967 0.1148 0.6388 169THR HB 6231 6.545 7.159 5.131 1.1831 1.7045 -2.4201 169THR OG1 6232 6.393 7.110 4.997 0.6067 0.4829 0.3820 169THR HG1 6233 6.401 7.203 4.978 -1.7074 0.7576 0.5383 169THR CG2 6234 6.611 7.044 4.967 -0.5547 0.3585 0.2658 169THR HG21 6235 6.700 7.000 5.017 0.5507 -0.0750 -1.9540 169THR HG22 6236 6.636 7.128 4.899 -1.1963 0.9435 0.7411 169THR HG23 6237 6.576 6.966 4.895 0.9986 0.7882 -1.0129 169THR C 6238 6.453 6.822 5.093 0.0819 -0.2177 -1.0884 169THR O 6239 6.529 6.726 5.107 0.6231 -0.4283 -0.4262 170THR N 6240 6.339 6.820 5.019 -0.2906 0.4668 -0.3781 170THR HN 6241 6.299 6.910 5.002 -0.9461 0.8194 2.5331 170THR CA 6242 6.293 6.703 4.947 0.0557 -0.6445 1.1013 170THR HA 6243 6.377 6.635 4.939 1.6084 1.4203 -3.2491 170THR CB 6244 6.170 6.637 5.011 -0.7152 0.3936 -0.6852 170THR HB 6245 6.147 6.542 4.957 -0.1281 0.1611 -0.5299 170THR OG1 6246 6.058 6.725 5.015 0.2043 -0.0567 0.3607 170THR HG1 6247 5.975 6.676 5.013 -0.2874 0.7565 -0.5151 170THR CG2 6248 6.202 6.602 5.156 0.2598 -0.1186 0.5017 170THR HG21 6249 6.115 6.544 5.195 0.1121 0.2123 0.6654 170THR HG22 6250 6.216 6.691 5.221 0.8871 1.0034 -1.0975 170THR HG23 6251 6.297 6.544 5.154 2.1924 2.7910 1.0741 170THR C 6252 6.265 6.733 4.802 -0.0155 0.3201 -0.2639 170THR O 6253 6.207 6.839 4.774 -0.1499 -0.2272 0.1698 171GLY N 6254 6.309 6.635 4.713 0.3585 0.6509 0.4409 171GLY HN 6255 6.351 6.550 4.744 -1.0984 -0.0654 0.5572 171GLY CA 6256 6.278 6.639 4.573 -0.6689 0.8137 0.4785 171GLY HA1 6257 6.323 6.728 4.533 1.4450 0.0619 1.0411 171GLY HA2 6258 6.172 6.637 4.556 -0.4853 1.0746 -0.7808 171GLY C 6259 6.343 6.524 4.501 0.2285 0.2561 0.1526 171GLY O 6260 6.429 6.455 4.556 0.0599 -0.0974 -0.3382 172ASP N 6261 6.304 6.489 4.377 0.5145 -0.1864 0.3377 172ASP HN 6262 6.224 6.532 4.336 -0.9452 -1.3094 1.8737 172ASP CA 6263 6.354 6.365 4.305 0.0618 -0.1182 0.1542 172ASP HA 6264 6.379 6.285 4.374 -3.1523 -0.1845 1.4250 172ASP CB 6265 6.247 6.299 4.219 0.3888 -0.1250 -0.4168 172ASP HB1 6266 6.170 6.256 4.287 0.2756 1.3060 0.3902 172ASP HB2 6267 6.300 6.212 4.174 0.3987 -1.0179 1.2452 172ASP CG 6268 6.179 6.381 4.113 0.6262 0.1979 -0.4609 172ASP OD1 6269 6.233 6.379 4.001 0.4032 -0.6518 0.1223 172ASP OD2 6270 6.073 6.442 4.143 -0.2713 0.1995 0.4808 172ASP C 6271 6.491 6.392 4.235 0.2535 -0.0340 -0.3745 172ASP O 6272 6.507 6.482 4.161 0.3365 -0.0413 0.6001 173LEU N 6273 6.591 6.307 4.258 -0.3626 -0.4847 0.3723 173LEU HN 6274 6.574 6.227 4.315 1.1815 -1.4223 -0.4240 173LEU CA 6275 6.723 6.320 4.205 -0.4466 -0.1902 0.5593 173LEU HA 6276 6.727 6.416 4.155 -0.4640 0.2991 1.4723 173LEU CB 6277 6.833 6.322 4.308 0.3394 -0.4769 -0.4335 173LEU HB1 6278 6.935 6.318 4.264 -0.5804 -2.1393 -2.6326 173LEU HB2 6279 6.825 6.225 4.362 2.0440 0.5967 1.9339 173LEU CG 6280 6.828 6.443 4.406 0.3852 0.2229 0.1444 173LEU HG 6281 6.736 6.434 4.467 0.4746 -0.4017 0.1915 173LEU CD1 6282 6.940 6.448 4.508 0.5526 0.3673 0.1811 173LEU HD11 6283 6.935 6.533 4.579 0.3270 0.8374 -0.3860 173LEU HD12 6284 7.035 6.456 4.451 1.1797 -3.2997 0.4593 173LEU HD13 6285 6.935 6.352 4.563 0.6306 0.1910 -0.1182 173LEU CD2 6286 6.823 6.583 4.335 0.3195 -0.0381 0.2470 173LEU HD21 6287 6.910 6.600 4.269 0.1604 0.5732 0.1905 173LEU HD22 6288 6.833 6.661 4.413 0.1233 -0.1661 0.4015 173LEU HD23 6289 6.730 6.598 4.276 0.5220 0.1886 -0.0119 173LEU C 6290 6.761 6.206 4.103 0.3457 0.0667 0.3164 173LEU O 6291 6.699 6.097 4.103 -0.0111 -0.7536 -0.3766 174GLU N 6292 6.850 6.245 4.011 0.3656 0.2195 0.4981 174GLU HN 6293 6.882 6.340 4.009 1.4785 -0.1495 -0.3488 174GLU CA 6294 6.924 6.152 3.927 -0.4480 0.0507 -0.1580 174GLU HA 6295 6.994 6.221 3.884 0.7064 -1.0711 -0.1310 174GLU CB 6296 6.991 6.037 4.002 0.0734 0.8081 0.3969 174GLU HB1 6297 7.046 5.990 3.918 -0.6714 0.8355 -0.1132 174GLU HB2 6298 6.911 5.971 4.041 0.8218 -0.4916 -0.2196 174GLU CG 6299 7.096 6.086 4.103 -0.3071 0.3596 0.3918 174GLU HG1 6300 7.050 6.109 4.202 -0.8468 0.8635 0.0293 174GLU HG2 6301 7.140 6.182 4.069 2.5117 -1.1173 -0.3978 174GLU CD 6302 7.207 5.989 4.114 -0.3987 -0.1902 -0.9122 174GLU OE1 6303 7.328 6.030 4.102 -0.0684 -0.1792 -1.1649 174GLU OE2 6304 7.177 5.869 4.140 -0.2190 -0.6961 0.1401 174GLU C 6305 6.847 6.102 3.800 -0.4026 0.2072 -0.3028 174GLU O 6306 6.898 6.005 3.740 1.0179 0.6109 0.0241 175ASN N 6307 6.725 6.159 3.765 0.3877 0.0543 0.2899 175ASN HN 6308 6.685 6.240 3.806 -0.7865 -0.5303 0.3364 175ASN CA 6309 6.645 6.108 3.656 -0.1370 0.2098 0.5665 175ASN HA 6310 6.562 6.178 3.656 -0.8206 -0.5371 -1.2991 175ASN CB 6311 6.712 6.104 3.517 0.1477 0.5734 -0.0874 175ASN HB1 6312 6.631 6.089 3.443 0.5155 1.6923 -0.7332 175ASN HB2 6313 6.783 6.019 3.508 0.2264 0.4314 1.5009 175ASN CG 6314 6.792 6.218 3.473 0.1178 0.4863 -0.6028 175ASN OD1 6315 6.767 6.329 3.507 0.3991 -0.2165 -0.7831 175ASN ND2 6316 6.899 6.189 3.393 -0.1465 0.3864 -0.0243 175ASN HD21 6317 6.951 6.268 3.362 -0.0256 0.5980 0.7015 175ASN HD22 6318 6.913 6.093 3.366 2.7101 -0.0667 2.5267 175ASN C 6319 6.570 5.972 3.695 -0.4258 -0.6315 0.2334 175ASN O 6320 6.512 5.902 3.613 -0.3008 -0.3190 -0.2050 176THR N 6321 6.563 5.942 3.827 -0.7504 -0.4057 0.2803 176THR HN 6322 6.616 5.996 3.892 0.4070 -1.0449 -0.1027 176THR CA 6323 6.504 5.816 3.879 -0.5450 0.5410 0.1176 176THR HA 6324 6.508 5.748 3.794 -1.1593 -0.1993 0.6666 176THR CB 6325 6.582 5.735 3.986 0.1959 0.1074 0.3735 176THR HB 6326 6.545 5.630 3.992 0.1518 0.0739 -0.3489 176THR OG1 6327 6.579 5.804 4.116 -0.1482 0.4194 0.0058 176THR HG1 6328 6.641 5.876 4.101 0.6890 -0.4726 -1.0336 176THR CG2 6329 6.733 5.735 3.944 0.2108 0.4330 -0.1357 176THR HG21 6330 6.771 5.839 3.935 -0.6623 0.9825 2.0041 176THR HG22 6331 6.737 5.689 3.843 3.0744 -0.4058 0.2662 176THR HG23 6332 6.793 5.676 4.017 -1.9093 -0.3466 1.0640 176THR C 6333 6.366 5.827 3.929 0.8643 -0.3360 -0.1390 176THR O 6334 6.301 5.724 3.962 0.1307 0.1565 -0.3904 177THR N 6335 6.309 5.949 3.935 0.2997 0.1080 -0.2945 177THR HN 6336 6.371 6.020 3.902 2.2038 -0.8812 0.9643 177THR CA 6337 6.176 5.987 3.988 0.0140 0.1412 0.0919 177THR HA 6338 6.176 6.095 3.996 1.0144 0.1632 -0.1732 177THR CB 6339 6.062 5.945 3.899 0.0847 0.2602 -0.7675 177THR HB 6340 5.959 5.965 3.936 -0.0211 -3.0209 1.0617 177THR OG1 6341 6.062 5.801 3.867 -0.1505 0.2332 0.0241 177THR HG1 6342 6.147 5.771 3.900 -1.1095 -1.5933 1.0128 177THR CG2 6343 6.067 6.016 3.767 0.3429 -0.4940 0.0038 177THR HG21 6344 5.984 5.985 3.700 1.1230 -0.9630 -0.7646 177THR HG22 6345 6.160 5.989 3.713 0.9483 1.1398 0.1811 177THR HG23 6346 6.080 6.125 3.783 0.3464 -0.5707 0.5565 177THR C 6347 6.148 5.938 4.133 0.0640 -0.7671 -0.1083 177THR O 6348 6.036 5.917 4.170 -0.0933 -0.6655 0.6945 178LYS N 6349 6.247 5.912 4.217 -0.3360 0.6781 -0.0143 178LYS HN 6350 6.340 5.919 4.181 0.2502 0.4162 1.4141 178LYS CA 6351 6.237 5.878 4.357 -0.8166 0.2386 -0.9648 178LYS HA 6352 6.139 5.842 4.386 0.1082 -0.7745 1.1397 178LYS CB 6353 6.337 5.764 4.387 0.0712 0.0322 -0.7076 178LYS HB1 6354 6.349 5.753 4.497 -2.5386 -2.1282 -0.5428 178LYS HB2 6355 6.435 5.786 4.339 -0.0415 0.4335 -0.7567 178LYS CG 6356 6.296 5.630 4.334 0.0831 0.0595 -0.0703 178LYS HG1 6357 6.280 5.617 4.225 -1.0734 2.0574 -0.1793 178LYS HG2 6358 6.195 5.612 4.378 0.3688 -1.8515 -0.0764 178LYS CD 6359 6.397 5.521 4.384 -0.3345 -0.2282 0.4348 178LYS HD1 6360 6.358 5.423 4.347 0.6717 0.0187 -1.3832 178LYS HD2 6361 6.393 5.514 4.495 1.0800 1.4224 0.6327 178LYS CE 6362 6.543 5.536 4.340 0.3605 0.0810 -0.1069 178LYS HE1 6363 6.595 5.602 4.413 1.3473 -0.6453 -0.1250 178LYS HE2 6364 6.562 5.558 4.233 -1.1343 2.1190 0.0010 178LYS NZ 6365 6.620 5.409 4.381 0.2202 -0.1462 0.3016 178LYS HZ1 6366 6.723 5.420 4.373 0.5145 -0.5796 2.6842 178LYS HZ2 6367 6.584 5.331 4.323 0.3524 -0.4392 0.6067 178LYS HZ3 6368 6.594 5.390 4.480 -1.4900 -0.2616 -0.1427 178LYS C 6369 6.269 6.002 4.443 0.0469 0.6619 -0.1978 178LYS O 6370 6.369 6.068 4.422 0.1686 0.3674 0.1681 179VAL N 6371 6.183 6.036 4.545 0.1529 -0.0153 0.5154 179VAL HN 6372 6.096 5.992 4.565 -0.3397 1.8402 2.9504 179VAL CA 6373 6.205 6.161 4.621 -0.2561 -0.0304 -0.5018 179VAL HA 6374 6.245 6.241 4.560 0.0899 0.8258 0.7998 179VAL CB 6375 6.072 6.216 4.674 0.7785 -0.5893 0.2261 179VAL HB 6376 6.016 6.135 4.726 1.5041 -1.8143 -0.8518 179VAL CG1 6377 6.091 6.329 4.779 0.5104 0.0475 0.4639 179VAL HG11 6378 6.138 6.420 4.735 -0.8426 0.8740 0.6533 179VAL HG12 6379 6.148 6.285 4.863 -0.7913 -1.2217 0.7187 179VAL HG13 6380 6.000 6.363 4.832 -1.1224 -0.7473 -1.6433 179VAL CG2 6381 5.992 6.274 4.557 0.4336 -0.0299 0.4850 179VAL HG21 6382 5.902 6.334 4.581 0.2717 -0.7729 1.7958 179VAL HG22 6383 5.964 6.197 4.482 1.7439 -0.7986 0.7499 179VAL HG23 6384 6.060 6.345 4.505 1.7659 -1.4021 0.2924 179VAL C 6385 6.321 6.143 4.724 0.1222 0.0031 -0.4572 179VAL O 6386 6.313 6.047 4.803 1.1090 -0.0297 -0.2030 180GLN N 6387 6.432 6.222 4.708 -0.4208 0.2728 0.4189 180GLN HN 6388 6.433 6.293 4.638 -1.1122 -0.2577 -0.1319 180GLN CA 6389 6.554 6.221 4.789 0.6897 0.4235 0.3378 180GLN HA 6390 6.556 6.132 4.850 1.7708 -0.2676 -0.6855 180GLN CB 6391 6.693 6.230 4.715 0.3908 0.3855 0.4206 180GLN HB1 6392 6.781 6.239 4.783 0.4451 1.5387 0.2151 180GLN HB2 6393 6.695 6.321 4.652 2.0220 0.5300 0.6313 180GLN CG 6394 6.724 6.111 4.616 0.8396 0.4616 1.4319 180GLN HG1 6395 6.833 6.100 4.597 0.6058 0.8687 -0.3436 180GLN HG2 6396 6.679 6.124 4.516 -2.5933 -2.8433 2.3226 180GLN CD 6397 6.664 5.977 4.666 0.0654 -0.7254 -0.9711 180GLN OE1 6398 6.699 5.920 4.769 -0.1302 -0.0028 -0.0666 180GLN NE2 6399 6.562 5.922 4.594 -0.3416 0.2911 0.1693 180GLN HE21 6400 6.517 5.842 4.634 -1.3104 0.9942 0.5044 180GLN HE22 6401 6.506 5.975 4.530 0.5770 -0.1328 -1.0210 180GLN C 6402 6.537 6.327 4.902 -0.0456 0.0642 -0.4117 180GLN O 6403 6.469 6.428 4.880 0.0190 0.0373 -0.5672 181CYS N 6404 6.589 6.305 5.021 -0.4091 0.6076 0.3085 181CYS HN 6405 6.642 6.221 5.035 0.2821 1.0493 0.3851 181CYS CA 6406 6.577 6.384 5.141 0.4918 -0.2330 0.5141 181CYS HA 6407 6.515 6.469 5.117 -0.1047 -1.0245 -0.9062 181CYS CB 6408 6.516 6.301 5.255 -0.5115 -0.4114 0.0126 181CYS HB1 6409 6.564 6.202 5.273 1.4376 0.2748 -1.1299 181CYS HB2 6410 6.412 6.279 5.223 0.4520 -2.7888 -1.7031 181CYS SG 6411 6.498 6.375 5.425 0.4157 0.1990 -0.2972 181CYS C 6412 6.716 6.426 5.178 -0.1814 0.3312 -0.2146 181CYS O 6413 6.798 6.348 5.229 -0.1180 0.1216 0.1173 182TYR N 6414 6.756 6.559 5.148 -0.2380 -0.1668 -0.1597 182TYR HN 6415 6.689 6.625 5.114 -1.2960 -1.2575 -0.2611 182TYR CA 6416 6.893 6.594 5.131 -0.6596 -0.2072 0.3465 182TYR HA 6417 6.950 6.533 5.200 -1.3235 -1.4756 -0.1945 182TYR CB 6418 6.935 6.576 4.976 -0.5316 -0.8505 -0.0578 182TYR HB1 6419 6.909 6.474 4.942 -1.3286 -1.0223 1.0235 182TYR HB2 6420 7.045 6.585 4.962 -0.6598 -0.5318 -0.9113 182TYR CG 6421 6.862 6.663 4.878 0.3502 0.0431 0.2712 182TYR CD1 6422 6.916 6.787 4.844 0.3701 0.7850 -0.4014 182TYR HD1 6423 7.012 6.805 4.889 1.6479 -0.8818 -2.2730 182TYR CE1 6424 6.854 6.860 4.741 -0.7973 -0.2875 0.2896 182TYR HE1 6425 6.888 6.959 4.714 0.0265 -0.3352 1.1083 182TYR CZ 6426 6.738 6.813 4.680 1.0803 0.6320 0.2065 182TYR OH 6427 6.665 6.878 4.579 -0.1070 -0.7240 0.1416 182TYR HH 6428 6.696 6.968 4.575 -1.0908 -0.4077 -1.1622 182TYR CD2 6429 6.748 6.617 4.816 0.5442 -0.4660 0.3433 182TYR HD2 6430 6.723 6.512 4.822 -0.3947 -0.2464 0.4213 182TYR CE2 6431 6.687 6.690 4.717 0.6427 -0.0957 -0.6996 182TYR HE2 6432 6.596 6.659 4.667 -2.0386 0.3515 3.4035 182TYR C 6433 6.922 6.735 5.176 0.0060 -0.4613 -0.3182 182TYR O 6434 6.831 6.809 5.202 0.3731 0.0736 -0.3208 183MET N 6435 7.048 6.770 5.218 0.7590 0.2971 -0.6462 183MET HN 6436 7.112 6.694 5.224 0.0749 -0.5713 -3.1765 183MET CA 6437 7.084 6.905 5.259 -0.3118 -0.2237 0.1275 183MET HA 6438 6.998 6.951 5.305 -1.0902 -0.0383 -1.4716 183MET CB 6439 7.214 6.915 5.348 0.1658 0.0644 -0.2560 183MET HB1 6440 7.236 7.019 5.380 -2.4772 0.7445 -0.4538 183MET HB2 6441 7.300 6.875 5.290 -0.3441 -0.1598 -0.8684 183MET CG 6442 7.189 6.848 5.481 -0.0456 0.6403 0.0108 183MET HG1 6443 7.288 6.837 5.530 0.3506 -0.2072 -0.9644 183MET HG2 6444 7.164 6.742 5.458 0.8638 0.0492 1.6067 183MET SD 6445 7.082 6.937 5.603 0.2796 0.1105 0.0685 183MET CE 6446 7.220 7.048 5.656 -0.4062 -0.4466 1.0474 183MET HE1 6447 7.248 7.106 5.566 -0.4170 0.0155 1.3428 183MET HE2 6448 7.308 6.995 5.699 1.0230 0.4077 -0.7069 183MET HE3 6449 7.193 7.127 5.729 -1.0618 -0.0362 0.3762 183MET C 6450 7.101 6.995 5.136 1.3209 -0.8652 0.2254 183MET O 6451 7.171 6.959 5.044 0.1600 -0.3868 0.3687 184ASP N 6452 7.027 7.104 5.126 0.6227 -0.5514 -0.4836 184ASP HN 6453 6.951 7.121 5.189 1.1306 0.2090 -0.0415 184ASP CA 6454 7.048 7.198 5.022 0.2400 -0.1733 -0.2456 184ASP HA 6455 7.127 7.165 4.956 -0.3328 0.7832 -1.4507 184ASP CB 6456 6.916 7.217 4.939 0.0797 0.0172 0.4161 184ASP HB1 6457 6.846 7.275 5.004 1.7714 0.2595 2.1203 184ASP HB2 6458 6.874 7.115 4.922 2.4157 -0.9915 0.3687 184ASP CG 6459 6.926 7.298 4.817 0.8655 -0.0356 -0.2663 184ASP OD1 6460 7.040 7.319 4.767 1.4870 -0.3053 -0.3643 184ASP OD2 6461 6.822 7.332 4.756 0.4072 -0.1433 -0.2766 184ASP C 6462 7.095 7.331 5.084 0.1130 -0.0987 0.2287 184ASP O 6463 7.041 7.378 5.180 0.3661 0.0598 0.2105 185TYR N 6464 7.198 7.382 5.032 0.1096 -0.6155 0.5943 185TYR HN 6465 7.250 7.320 4.973 0.5069 0.1090 0.1678 185TYR CA 6466 7.250 7.513 5.077 -0.1792 0.0272 0.2679 185TYR HA 6467 7.214 7.536 5.177 1.4808 1.4932 0.5701 185TYR CB 6468 7.411 7.525 5.086 -0.3645 0.6810 -0.5068 185TYR HB1 6469 7.447 7.616 5.137 0.9850 -0.7552 1.2496 185TYR HB2 6470 7.454 7.513 4.985 1.0094 -1.2202 0.2342 185TYR CG 6471 7.457 7.407 5.171 0.2106 0.3850 0.0889 185TYR CD1 6472 7.453 7.423 5.311 -0.3938 -0.1593 0.4913 185TYR HD1 6473 7.431 7.517 5.359 2.1041 -0.0051 1.5258 185TYR CE1 6474 7.496 7.314 5.387 -0.0556 -0.2123 0.6562 185TYR HE1 6475 7.486 7.314 5.495 0.8297 -0.1954 0.7407 185TYR CZ 6476 7.527 7.189 5.331 0.3772 0.0165 -0.8836 185TYR OH 6477 7.556 7.074 5.407 -0.1252 -0.4947 -0.0044 185TYR HH 6478 7.605 7.018 5.346 0.2432 -1.6452 1.3051 185TYR CD2 6479 7.495 7.285 5.112 0.0080 0.0822 0.6928 185TYR HD2 6480 7.493 7.266 5.006 -0.3421 0.3875 0.6425 185TYR CE2 6481 7.525 7.178 5.194 0.5883 0.4029 0.0375 185TYR HE2 6482 7.540 7.082 5.146 0.6600 0.4207 0.0240 185TYR C 6483 7.202 7.635 4.993 -0.2099 0.4172 -1.1302 185TYR O 6484 7.228 7.750 5.016 -0.2452 -0.0593 0.0226 186SER N 6485 7.129 7.599 4.885 0.0242 -0.3716 -0.7317 186SER HN 6486 7.081 7.512 4.879 -0.9550 -0.0415 1.6491 186SER CA 6487 7.101 7.686 4.775 0.0034 0.5502 0.1110 186SER HA 6488 7.193 7.693 4.720 -0.9309 -0.7901 -1.7205 186SER CB 6489 6.995 7.632 4.664 0.5126 0.3477 -0.5655 186SER HB1 6490 6.994 7.705 4.580 0.4394 -1.4484 -2.1993 186SER HB2 6491 6.891 7.613 4.696 -0.0480 -0.2021 -2.5892 186SER OG 6492 7.038 7.507 4.598 -0.0846 -0.0294 0.5074 186SER HG1 6493 7.045 7.438 4.664 3.3623 0.6981 1.1078 186SER C 6494 7.046 7.816 4.815 0.2742 0.2660 0.5395 186SER O 6495 7.083 7.916 4.761 -0.1008 -0.4924 0.2053 187MET N 6496 6.952 7.816 4.911 0.2576 -0.0715 0.2005 187MET HN 6497 6.923 7.731 4.953 -0.6913 -1.7365 -3.4500 187MET CA 6498 6.891 7.942 4.949 0.4045 0.3921 0.2555 187MET HA 6499 6.858 7.991 4.859 2.1104 -0.6669 -1.0207 187MET CB 6500 6.777 7.926 5.044 -0.2929 -0.0983 -0.2343 187MET HB1 6501 6.685 7.904 4.986 -0.7624 0.7359 0.1753 187MET HB2 6502 6.750 8.021 5.094 -2.1164 0.0581 -1.4360 187MET CG 6503 6.791 7.816 5.156 0.2929 -0.4476 -0.1494 187MET HG1 6504 6.815 7.715 5.117 2.1665 -0.1372 0.1060 187MET HG2 6505 6.700 7.797 5.216 -0.5243 2.6673 -0.2322 187MET SD 6506 6.918 7.850 5.275 0.1933 -0.3157 0.3714 187MET CE 6507 6.819 7.961 5.379 0.4610 0.0499 0.1365 187MET HE1 6508 6.727 7.910 5.416 -1.1640 0.6515 -2.7420 187MET HE2 6509 6.791 8.057 5.330 -0.6966 0.0974 0.8424 187MET HE3 6510 6.883 7.993 5.463 -0.5680 -0.0974 0.9971 187MET C 6511 6.987 8.044 5.011 -0.4346 -0.6061 0.2385 187MET O 6512 6.958 8.164 5.020 0.2673 -0.1694 0.3210 188VAL N 6513 7.113 8.005 5.056 -0.1859 0.2941 -0.4661 188VAL HN 6514 7.136 7.909 5.042 -1.4997 0.2130 -2.5624 188VAL CA 6515 7.207 8.097 5.122 -0.3473 -0.1510 -0.3921 188VAL HA 6516 7.175 8.199 5.111 0.7639 0.1199 -1.2871 188VAL CB 6517 7.212 8.052 5.275 -0.6885 0.2736 -0.0737 188VAL HB 6518 7.113 8.063 5.323 1.0218 -0.3666 4.0031 188VAL CG1 6519 7.273 7.911 5.293 -0.0434 0.1132 -0.9092 188VAL HG11 6520 7.379 7.921 5.262 2.0573 2.8686 5.3625 188VAL HG12 6521 7.218 7.831 5.240 -1.8540 0.6558 0.0487 188VAL HG13 6522 7.263 7.881 5.400 0.4296 -0.0401 -0.9091 188VAL CG2 6523 7.289 8.153 5.359 0.1630 0.3888 -0.0186 188VAL HG21 6524 7.246 8.252 5.331 1.9864 0.9325 -1.0968 188VAL HG22 6525 7.397 8.147 5.333 0.7029 1.8775 1.6497 188VAL HG23 6526 7.279 8.140 5.469 -2.2870 1.1611 -0.0842 188VAL C 6527 7.351 8.097 5.069 0.6412 -1.2219 0.3454 188VAL O 6528 7.410 8.202 5.067 0.0143 -0.7499 0.0426 189ALA N 6529 7.397 7.991 5.011 -0.2715 0.5170 0.3586 189ALA HN 6530 7.344 7.906 5.015 -0.1980 0.5188 1.8679 189ALA CA 6531 7.520 7.983 4.930 -0.2633 0.5207 0.5525 189ALA HA 6532 7.597 8.028 4.991 0.4790 0.3521 -0.2398 189ALA CB 6533 7.561 7.839 4.892 0.9153 -0.3737 0.0824 189ALA HB1 6534 7.638 7.843 4.812 1.3505 0.7135 0.5348 189ALA HB2 6535 7.480 7.801 4.826 1.0898 0.0047 -0.3542 189ALA HB3 6536 7.577 7.769 4.977 -0.6356 0.7987 1.4164 189ALA C 6537 7.522 8.065 4.798 -0.1978 1.2050 0.1681 189ALA O 6538 7.434 8.054 4.715 -0.4641 0.1224 0.1380 190THR N 6539 7.635 8.134 4.772 0.1180 0.2726 0.1781 190THR HN 6540 7.706 8.147 4.841 0.1736 0.4480 0.0885 190THR CA 6541 7.688 8.186 4.645 -0.0033 0.2933 0.5123 190THR HA 6542 7.620 8.261 4.607 -3.0834 -1.8199 1.5082 190THR CB 6543 7.834 8.239 4.656 1.0084 -0.1181 0.1350 190THR HB 6544 7.867 8.279 4.557 -0.4881 -0.6158 -0.6016 190THR OG1 6545 7.930 8.148 4.702 -0.3549 -0.1243 -0.6097 190THR HG1 6546 8.009 8.201 4.695 -0.1021 -0.6275 -1.8492 190THR CG2 6547 7.825 8.358 4.756 -0.1622 -0.9056 0.3181 190THR HG21 6548 7.733 8.413 4.727 1.1165 1.2786 0.2074 190THR HG22 6549 7.917 8.417 4.735 -1.7431 1.2669 -0.8466 190THR HG23 6550 7.827 8.321 4.861 1.7909 -3.7354 -0.5690 190THR C 6551 7.695 8.078 4.543 -0.1175 0.3291 -0.1456 190THR O 6552 7.718 7.964 4.575 -0.5053 0.5746 -0.4079 191VAL N 6553 7.668 8.108 4.421 -0.7590 -0.2313 0.4181 191VAL HN 6554 7.640 8.199 4.392 -1.4487 -0.3431 0.7012 191VAL CA 6555 7.685 8.009 4.315 -0.0765 -0.0142 0.0494 191VAL HA 6556 7.625 7.922 4.339 3.3620 -3.1689 -1.6807 191VAL CB 6557 7.628 8.054 4.177 -0.5566 0.0384 -0.7496 191VAL HB 6558 7.689 8.146 4.162 -0.8353 0.7495 1.8805 191VAL CG1 6559 7.649 7.946 4.069 0.2626 -0.3354 0.3914 191VAL HG11 6560 7.600 7.854 4.107 -2.5986 0.3092 -1.3708 191VAL HG12 6561 7.754 7.926 4.039 0.0449 1.0972 -1.5967 191VAL HG13 6562 7.598 7.987 3.979 0.5668 0.9436 0.7817 191VAL CG2 6563 7.481 8.101 4.182 0.3944 -0.0960 0.8052 191VAL HG21 6564 7.411 8.035 4.238 -4.3314 -0.1764 -4.2499 191VAL HG22 6565 7.452 8.120 4.076 1.0639 -0.9916 0.4433 191VAL HG23 6566 7.461 8.200 4.227 0.2869 -0.0047 0.5608 191VAL C 6567 7.829 7.944 4.298 -0.7328 0.0586 0.0348 191VAL O 6568 7.922 8.003 4.244 0.2027 0.0347 0.0657 192SER N 6569 7.846 7.817 4.347 -0.1371 -0.0825 -0.4275 192SER HN 6570 7.763 7.769 4.375 0.2867 -1.2353 -1.0891 192SER CA 6571 7.957 7.726 4.337 -0.2109 0.2663 0.5890 192SER HA 6572 7.912 7.629 4.319 2.3562 -0.6027 -1.9318 192SER CB 6573 8.059 7.741 4.218 0.1947 -0.1656 0.5934 192SER HB1 6574 7.993 7.747 4.129 -0.2156 0.3435 0.9221 192SER HB2 6575 8.130 7.657 4.201 1.5816 0.8532 1.1196 192SER OG 6576 8.130 7.864 4.219 0.0707 0.1706 0.1448 192SER HG1 6577 8.071 7.938 4.236 0.9328 0.9064 0.0139 192SER C 6578 8.029 7.704 4.463 -0.5994 0.5172 0.0745 192SER O 6579 8.137 7.638 4.464 0.0734 0.1040 -0.0554 193SER N 6580 7.956 7.729 4.571 0.4270 -0.3648 -0.3183 193SER HN 6581 7.863 7.764 4.562 0.5613 -0.0479 -0.5051 193SER CA 6582 8.000 7.704 4.703 0.1886 -0.2931 0.6083 193SER HA 6583 8.105 7.680 4.697 1.2115 3.8282 -3.7602 193SER CB 6584 8.005 7.834 4.797 -0.2353 0.1106 -0.8693 193SER HB1 6585 8.075 7.908 4.755 0.3847 0.2338 0.3295 193SER HB2 6586 8.046 7.804 4.896 -1.3420 -1.5158 -0.8520 193SER OG 6587 7.873 7.885 4.825 -0.1195 -0.2723 -0.4863 193SER HG1 6588 7.848 7.942 4.752 -1.9152 -2.8792 -2.0362 193SER C 6589 7.928 7.601 4.782 -0.8050 -0.5331 -0.5757 193SER O 6590 7.946 7.579 4.902 -0.0803 0.0507 -1.1951 194GLU N 6591 7.844 7.516 4.721 0.0640 -0.5555 -0.1559 194GLU HN 6592 7.844 7.516 4.621 -0.7282 -0.2756 -0.1663 194GLU CA 6593 7.772 7.408 4.799 -0.1728 0.0926 0.4843 194GLU HA 6594 7.726 7.450 4.886 1.0406 -0.5610 1.4757 194GLU CB 6595 7.665 7.335 4.712 0.1459 0.5904 0.6983 194GLU HB1 6596 7.618 7.257 4.776 1.3879 -0.9757 -0.2093 194GLU HB2 6597 7.712 7.274 4.632 -3.8257 -3.1152 0.8222 194GLU CG 6598 7.560 7.432 4.652 -0.3401 0.4014 -0.0324 194GLU HG1 6599 7.617 7.517 4.610 2.2729 -0.9757 0.5223 194GLU HG2 6600 7.489 7.470 4.729 0.4658 0.9059 0.4762 194GLU CD 6601 7.486 7.373 4.533 -0.0534 0.4819 -0.4367 194GLU OE1 6602 7.416 7.270 4.551 0.4025 -0.6249 0.1856 194GLU OE2 6603 7.492 7.430 4.419 -0.0816 0.2758 -0.2658 194GLU C 6604 7.855 7.298 4.859 -0.5173 0.0424 -0.3798 194GLU O 6605 7.829 7.261 4.970 0.9773 0.0623 -0.4494 195TRP N 6606 7.948 7.240 4.777 -0.0884 0.1382 -0.6014 195TRP HN 6607 7.964 7.294 4.694 1.8526 1.7433 0.7220 195TRP CA 6608 8.042 7.150 4.836 0.1354 0.5703 0.0849 195TRP HA 6609 7.987 7.065 4.873 1.3763 0.2621 1.2999 195TRP CB 6610 8.132 7.093 4.725 -0.0580 -0.2248 0.4229 195TRP HB1 6611 8.204 7.171 4.692 0.1189 -1.3221 -2.0369 195TRP HB2 6612 8.073 7.071 4.633 0.8133 -1.5969 0.1574 195TRP CG 6613 8.211 6.971 4.767 -0.1540 0.4640 -0.1038 195TRP CD1 6614 8.350 6.957 4.787 -0.1656 0.4006 -0.0742 195TRP HD1 6615 8.415 7.042 4.772 -0.8187 1.1990 1.4413 195TRP NE1 6616 8.376 6.841 4.842 0.7241 0.6733 0.1620 195TRP HE1 6617 8.451 6.796 4.883 -0.9664 -1.7354 0.8472 195TRP CE2 6618 8.261 6.771 4.854 -0.4508 0.5754 0.2019 195TRP CD2 6619 8.152 6.850 4.805 -0.5156 0.0641 0.0813 195TRP CE3 6620 8.023 6.806 4.811 -0.5188 0.5615 0.2082 195TRP HE3 6621 7.942 6.864 4.770 -0.4240 0.3803 -0.2313 195TRP CZ3 6622 7.997 6.685 4.880 0.3137 -0.2367 0.4572 195TRP HZ3 6623 7.898 6.662 4.915 0.2470 0.2490 0.5915 195TRP CZ2 6624 8.234 6.643 4.906 0.5466 -0.1699 -0.9419 195TRP HZ2 6625 8.312 6.579 4.943 -1.0387 -0.8821 1.4227 195TRP CH2 6626 8.104 6.602 4.918 0.4503 -0.2476 1.0573 195TRP HH2 6627 8.083 6.510 4.971 -0.8163 -1.0434 -0.7400 195TRP C 6628 8.125 7.209 4.956 0.5350 -0.0764 -0.1030 195TRP O 6629 8.141 7.151 5.060 -0.6712 0.6059 -0.1481 196ALA N 6630 8.174 7.335 4.939 -0.2559 0.6777 -0.5601 196ALA HN 6631 8.155 7.389 4.857 4.2931 1.4050 -1.3774 196ALA CA 6632 8.247 7.409 5.042 -0.3057 0.6752 0.5298 196ALA HA 6633 8.335 7.349 5.060 -1.3713 -0.7638 1.0460 196ALA CB 6634 8.282 7.549 4.996 -0.4965 -0.4228 0.4517 196ALA HB1 6635 8.191 7.605 4.967 -1.5340 -1.3765 1.7283 196ALA HB2 6636 8.350 7.544 4.908 1.1052 0.2630 1.6103 196ALA HB3 6637 8.328 7.606 5.080 0.5034 0.2945 -0.5529 196ALA C 6638 8.172 7.436 5.173 -0.0231 -0.5210 -0.4950 196ALA O 6639 8.225 7.411 5.282 -0.5794 -0.5370 -0.3227 197TRP N 6640 8.039 7.475 5.169 -0.3913 -0.3331 -0.6922 197TRP HN 6641 8.005 7.512 5.083 -1.5695 -1.7723 -0.8899 197TRP CA 6642 7.942 7.460 5.278 -0.5875 -0.6001 -0.2097 197TRP HA 6643 7.980 7.519 5.361 -1.4052 0.0306 -0.2764 197TRP CB 6644 7.805 7.514 5.236 0.4377 -0.1687 -0.4594 197TRP HB1 6645 7.732 7.468 5.305 1.0817 0.8804 0.9706 197TRP HB2 6646 7.779 7.483 5.132 1.0737 -0.7900 -0.4430 197TRP CG 6647 7.779 7.661 5.247 -0.0443 0.3188 -0.1479 197TRP CD1 6648 7.812 7.757 5.153 0.4027 0.2835 -0.5400 197TRP HD1 6649 7.884 7.745 5.074 1.3293 1.9231 0.0080 197TRP NE1 6650 7.758 7.881 5.190 -0.2481 0.9149 -1.3363 197TRP HE1 6651 7.759 7.953 5.124 1.5123 1.3043 -0.9359 197TRP CE2 6652 7.684 7.863 5.311 0.2997 0.0364 0.5687 197TRP CD2 6653 7.701 7.730 5.347 0.5689 0.1163 -0.3146 197TRP CE3 6654 7.628 7.682 5.459 -0.0212 0.6085 -0.0870 197TRP HE3 6655 7.634 7.575 5.475 0.0891 0.1275 -2.8512 197TRP CZ3 6656 7.556 7.767 5.545 -0.4287 -0.0836 -0.5122 197TRP HZ3 6657 7.494 7.729 5.624 0.0425 -0.2987 -0.2395 197TRP CZ2 6658 7.615 7.953 5.402 -0.6631 0.4454 0.4860 197TRP HZ2 6659 7.615 8.056 5.367 -0.7140 0.3935 0.3301 197TRP CH2 6660 7.553 7.905 5.520 -0.2388 -0.4457 -0.2808 197TRP HH2 6661 7.504 7.981 5.579 2.0275 1.1746 -0.3382 197TRP C 6662 7.930 7.318 5.337 0.6223 0.4135 -0.2709 197TRP O 6663 7.930 7.302 5.457 0.2774 -0.5755 0.5283 198GLU N 6664 7.920 7.207 5.256 -0.1925 0.7443 0.0992 198GLU HN 6665 7.917 7.219 5.157 0.1997 0.6070 0.0706 198GLU CA 6666 7.903 7.076 5.302 0.4523 -0.5997 0.3261 198GLU HA 6667 7.817 7.087 5.365 -0.3507 -3.3433 -0.1855 198GLU CB 6668 7.879 6.992 5.172 0.1887 -0.3429 0.0850 198GLU HB1 6669 7.974 6.993 5.114 0.8734 0.2399 1.1607 198GLU HB2 6670 7.796 7.032 5.110 -0.7008 2.3426 2.7261 198GLU CG 6671 7.855 6.844 5.208 -0.6505 -0.2164 -0.3424 198GLU HG1 6672 7.944 6.799 5.257 1.2950 1.5726 -2.0185 198GLU HG2 6673 7.853 6.795 5.108 -0.4284 0.1827 -0.5463 198GLU CD 6674 7.728 6.813 5.285 0.5919 -0.0686 0.3289 198GLU OE1 6675 7.620 6.872 5.262 0.5408 0.4937 0.0304 198GLU OE2 6676 7.729 6.728 5.375 -0.1321 0.0882 0.1263 198GLU C 6677 8.021 7.030 5.379 -0.5513 0.4840 0.1889 198GLU O 6678 8.009 6.980 5.489 1.1323 0.1082 0.1381 199VAL N 6679 8.145 7.038 5.340 0.4483 0.1620 0.5089 199VAL HN 6680 8.166 7.079 5.252 -0.5151 0.0352 0.2104 199VAL CA 6681 8.263 7.011 5.422 0.5658 -0.4212 -0.3113 199VAL HA 6682 8.264 6.916 5.473 -0.9778 0.0292 0.6220 199VAL CB 6683 8.391 7.034 5.335 -0.6217 -0.6386 -0.8224 199VAL HB 6684 8.391 7.136 5.292 2.8512 -0.0232 0.3391 199VAL CG1 6685 8.520 7.030 5.417 -0.1139 -0.3391 0.7433 199VAL HG11 6686 8.511 6.956 5.499 -1.9758 0.4595 1.3405 199VAL HG12 6687 8.541 7.121 5.479 -0.2102 -0.9214 1.6559 199VAL HG13 6688 8.613 7.028 5.356 -0.3194 0.6845 0.3751 199VAL CG2 6689 8.399 6.936 5.215 -1.0615 -0.7814 -0.0298 199VAL HG21 6690 8.470 6.980 5.142 -1.2512 0.4234 0.4975 199VAL HG22 6691 8.300 6.925 5.167 -1.9137 1.4076 1.0761 199VAL HG23 6692 8.436 6.835 5.245 0.4250 -0.5844 -1.0650 199VAL C 6693 8.266 7.113 5.541 -0.5848 -0.2062 0.4695 199VAL O 6694 8.293 7.069 5.655 0.1834 -0.6450 -0.1069 200GLY N 6695 8.242 7.244 5.518 0.3970 0.4657 -0.3173 200GLY HN 6696 8.204 7.271 5.430 2.5714 0.6889 -1.2483 200GLY CA 6697 8.250 7.344 5.625 -0.1562 -0.0476 -0.3693 200GLY HA1 6698 8.217 7.442 5.594 -2.7353 0.1873 2.6013 200GLY HA2 6699 8.347 7.351 5.671 0.0027 2.8219 -0.9181 200GLY C 6700 8.149 7.329 5.731 0.5440 -0.0773 -0.2299 200GLY O 6701 8.178 7.358 5.848 0.3830 0.1105 0.7637 201LEU N 6702 8.033 7.287 5.701 0.4209 0.1403 0.4684 201LEU HN 6703 8.009 7.264 5.607 -0.3550 1.8104 0.2273 201LEU CA 6704 7.925 7.271 5.795 0.5092 -0.8733 0.4154 201LEU HA 6705 7.913 7.351 5.867 -3.1413 1.6107 -2.5527 201LEU CB 6706 7.785 7.267 5.726 0.3241 -0.2089 0.3199 201LEU HB1 6707 7.786 7.187 5.649 1.5967 0.5741 -0.5175 201LEU HB2 6708 7.777 7.369 5.681 -3.2374 -0.2150 0.6277 201LEU CG 6709 7.659 7.239 5.817 -0.1994 0.4889 -0.7933 201LEU HG 6710 7.691 7.237 5.923 -0.2138 0.3158 -0.7920 201LEU CD1 6711 7.551 7.355 5.817 -0.4571 0.2454 -0.5785 201LEU HD11 6712 7.465 7.328 5.881 -2.6484 2.1620 -2.5124 201LEU HD12 6713 7.494 7.364 5.721 -0.8578 -0.8327 -0.4560 201LEU HD13 6714 7.609 7.443 5.850 1.9483 -2.2126 2.2763 201LEU CD2 6715 7.601 7.097 5.780 -0.2575 0.2441 0.5933 201LEU HD21 6716 7.522 7.061 5.849 -0.3315 -0.7253 0.0264 201LEU HD22 6717 7.683 7.022 5.792 -1.7438 -1.3738 1.0238 201LEU HD23 6718 7.567 7.091 5.674 0.8631 -0.3132 0.2468 201LEU C 6719 7.941 7.141 5.874 -0.0585 -0.6155 -0.0410 201LEU O 6720 7.923 7.137 5.996 0.2312 -0.0663 -0.3521 202GLY N 6721 7.977 7.033 5.800 0.5622 -0.1610 -0.5523 202GLY HN 6722 7.957 7.036 5.703 1.1291 2.2910 -0.6682 202GLY CA 6723 7.995 6.900 5.859 -0.1741 0.1349 -0.2690 202GLY HA1 6724 8.018 6.829 5.781 0.7657 -1.4304 1.3305 202GLY HA2 6725 7.908 6.869 5.917 0.0718 0.4555 0.2782 202GLY C 6726 8.111 6.901 5.954 -0.3409 -0.5405 0.0197 202GLY O 6727 8.090 6.862 6.074 -0.0843 -0.4574 -0.2431 203VAL N 6728 8.233 6.948 5.909 -0.5470 -0.0185 -0.3709 203VAL HN 6729 8.251 6.968 5.813 -2.0669 2.6206 -0.1867 203VAL CA 6730 8.350 6.947 6.002 0.5335 0.2341 -0.4538 203VAL HA 6731 8.347 6.845 6.038 -0.2998 0.4380 0.0833 203VAL CB 6732 8.481 6.972 5.942 0.6272 -0.7375 -0.2734 203VAL HB 6733 8.478 7.077 5.907 -1.8993 -0.3837 0.7958 203VAL CG1 6734 8.598 6.941 6.041 0.4078 0.1941 0.0020 203VAL HG11 6735 8.684 6.948 5.971 -0.0681 1.5050 -0.4831 203VAL HG12 6736 8.581 6.842 6.088 1.7092 -0.5772 -1.0953 203VAL HG13 6737 8.616 7.027 6.109 2.1141 0.3798 -0.6250 203VAL CG2 6738 8.501 6.878 5.821 0.4431 -0.5211 -0.3165 203VAL HG21 6739 8.593 6.907 5.766 -0.5290 1.1870 -1.1133 203VAL HG22 6740 8.420 6.891 5.745 0.9953 1.9198 -0.5577 203VAL HG23 6741 8.503 6.772 5.854 -1.0265 -0.8847 -1.2627 203VAL C 6742 8.329 7.038 6.127 0.2847 0.6453 0.2631 203VAL O 6743 8.364 7.005 6.240 0.0533 0.4738 0.3855 204SER N 6744 8.268 7.158 6.105 -0.8024 0.4815 0.2988 204SER HN 6745 8.262 7.197 6.013 -2.7917 0.2661 0.3086 204SER CA 6746 8.240 7.244 6.221 -0.1392 -0.0430 -0.2136 204SER HA 6747 8.336 7.249 6.269 0.4206 0.0967 -1.3202 204SER CB 6748 8.198 7.384 6.175 0.3032 -0.2160 0.1061 204SER HB1 6749 8.275 7.416 6.102 0.4074 1.0603 0.7619 204SER HB2 6750 8.197 7.452 6.262 0.9709 -0.4708 0.3141 204SER OG 6751 8.067 7.401 6.114 -0.3182 -0.3091 0.1375 204SER HG1 6752 8.063 7.370 6.023 -1.5993 0.4178 -0.0743 204SER C 6753 8.136 7.185 6.317 -0.1793 -0.5784 -0.0453 204SER O 6754 8.162 7.186 6.438 0.1115 -0.2901 -0.6598 205SER N 6755 8.021 7.144 6.269 -0.4799 -0.5206 0.3727 205SER HN 6756 8.015 7.149 6.170 -0.9437 -0.2919 0.4106 205SER CA 6757 7.921 7.074 6.353 -0.1549 1.6748 -0.0294 205SER HA 6758 7.888 7.134 6.436 2.0725 1.4050 1.1458 205SER CB 6759 7.789 7.031 6.277 0.1391 0.0652 -0.7239 205SER HB1 6760 7.731 7.124 6.261 0.6057 0.2194 -1.5413 205SER HB2 6761 7.720 6.965 6.335 0.8194 1.5326 1.9192 205SER OG 6762 7.805 6.966 6.153 0.8305 -0.3030 -0.7611 205SER HG1 6763 7.853 7.032 6.102 1.8028 1.1396 1.8031 205SER C 6764 7.978 6.946 6.419 0.1828 0.4232 0.9440 205SER O 6765 7.942 6.916 6.533 0.4512 -0.3053 -0.0972 206THR N 6766 8.067 6.870 6.346 -0.2167 -0.3368 -0.2403 206THR HN 6767 8.054 6.882 6.248 2.0305 0.5671 -0.4887 206THR CA 6768 8.126 6.752 6.411 0.3825 0.5194 0.3538 206THR HA 6769 8.051 6.686 6.453 -0.2958 -0.1879 -1.8394 206THR CB 6770 8.206 6.662 6.312 -0.2032 0.0763 -0.1141 206THR HB 6771 8.266 6.719 6.237 1.0205 0.1466 0.8771 206THR OG1 6772 8.122 6.569 6.246 -0.3281 0.1196 0.4202 206THR HG1 6773 8.046 6.617 6.212 -0.8943 -0.6388 0.5974 206THR CG2 6774 8.318 6.576 6.376 -0.2399 -0.0761 0.6013 206THR HG21 6775 8.369 6.511 6.302 0.4802 0.0971 0.9298 206THR HG22 6776 8.271 6.512 6.453 1.6596 -0.1046 1.8267 206THR HG23 6777 8.399 6.630 6.431 0.2242 -0.5131 0.3626 206THR C 6778 8.225 6.790 6.517 0.1782 0.4590 0.8852 206THR O 6779 8.236 6.733 6.627 -0.3286 0.1448 0.1560 207THR N 6780 8.302 6.902 6.494 0.3470 0.5247 -0.4865 207THR HN 6781 8.286 6.964 6.417 -0.5529 0.4259 -0.3852 207THR CA 6782 8.400 6.947 6.593 -0.3930 -0.7495 0.2102 207THR HA 6783 8.466 6.864 6.611 -0.9787 -1.3209 -0.2257 207THR CB 6784 8.494 7.061 6.548 -0.1532 0.1232 0.6351 207THR HB 6785 8.441 7.158 6.539 0.5204 0.5143 0.8260 207THR OG1 6786 8.565 7.036 6.427 0.1982 -0.6178 -0.4113 207THR HG1 6787 8.505 7.031 6.352 1.4160 2.4345 -1.7870 207THR CG2 6788 8.606 7.080 6.647 0.8205 0.8246 0.1643 207THR HG21 6789 8.679 6.996 6.639 1.6035 1.2743 1.9423 207THR HG22 6790 8.577 7.113 6.749 0.7842 0.8381 0.1497 207THR HG23 6791 8.671 7.160 6.606 -0.3880 0.7431 -2.0599 207THR C 6792 8.345 6.986 6.729 -0.4835 0.4209 -0.2595 207THR O 6793 8.387 6.936 6.830 0.0953 -0.1482 -0.5860 208VAL N 6794 8.234 7.067 6.730 -0.0123 0.2130 -0.0791 208VAL HN 6795 8.208 7.125 6.653 2.5073 3.0878 1.0656 208VAL CA 6796 8.171 7.112 6.861 -0.3489 -0.2776 0.0304 208VAL HA 6797 8.249 7.123 6.935 -1.8413 -2.1459 1.9940 208VAL CB 6798 8.093 7.245 6.852 -0.1443 -0.8033 -0.2371 208VAL HB 6799 8.049 7.270 6.950 -0.5100 0.6572 -0.7539 208VAL CG1 6800 8.200 7.351 6.810 -0.0517 0.0238 0.3107 208VAL HG11 6801 8.163 7.455 6.798 -1.0353 -0.2084 1.2511 208VAL HG12 6802 8.241 7.334 6.708 -0.7579 1.5319 -0.2586 208VAL HG13 6803 8.285 7.359 6.881 -0.6127 0.9262 0.8864 208VAL CG2 6804 7.975 7.247 6.750 0.0446 -0.5376 -0.1074 208VAL HG21 6805 7.899 7.179 6.793 -0.2313 -0.5586 -0.6229 208VAL HG22 6806 8.019 7.217 6.653 2.2174 3.7613 -0.7153 208VAL HG23 6807 7.922 7.344 6.746 0.0908 -0.5518 -1.1271 208VAL C 6808 8.083 7.003 6.921 0.1476 0.2812 0.0299 208VAL O 6809 8.054 7.009 7.042 -0.4802 0.1634 0.5884 209GLY N 6810 8.042 6.899 6.839 0.2936 -0.8285 -0.8056 209GLY HN 6811 8.069 6.914 6.744 1.5847 -0.8187 -0.4524 209GLY CA 6812 7.951 6.795 6.890 0.0942 0.9004 0.2713 209GLY HA1 6813 7.883 6.780 6.808 1.4886 -0.9515 -0.6397 209GLY HA2 6814 7.910 6.828 6.984 0.2821 0.5789 0.4667 209GLY C 6815 8.015 6.660 6.920 -0.5218 -0.2446 -0.0608 209GLY O 6816 7.960 6.587 6.998 0.1155 0.5758 -0.1126 210PHE N 6817 8.133 6.625 6.862 -0.5256 -0.3494 -0.0430 210PHE HN 6818 8.173 6.662 6.778 -0.1837 -3.9931 -1.6878 210PHE CA 6819 8.196 6.491 6.881 0.5853 -0.1021 -0.5125 210PHE HA 6820 8.127 6.436 6.943 0.9113 -0.4468 -0.4545 210PHE CB 6821 8.181 6.422 6.742 0.3146 0.3229 -0.3110 210PHE HB1 6822 8.246 6.467 6.663 -0.2551 0.6337 -0.6069 210PHE HB2 6823 8.076 6.428 6.709 0.0832 -1.6688 -0.0484 210PHE CG 6824 8.234 6.281 6.743 -0.1005 0.7352 -0.0378 210PHE CD1 6825 8.366 6.250 6.694 -0.4616 -0.3845 0.0190 210PHE HD1 6826 8.427 6.331 6.658 1.5142 -2.4300 -1.4801 210PHE CE1 6827 8.412 6.118 6.692 0.0381 -0.0146 0.4091 210PHE HE1 6828 8.512 6.104 6.654 0.6422 1.8095 1.2029 210PHE CZ 6829 8.331 6.014 6.729 0.4425 0.8323 -0.5140 210PHE HZ 6830 8.362 5.910 6.736 -1.9498 0.0434 -0.7188 210PHE CD2 6831 8.156 6.171 6.789 0.4451 0.5692 0.0248 210PHE HD2 6832 8.060 6.191 6.833 -0.2910 -1.4702 -0.5424 210PHE CE2 6833 8.205 6.040 6.784 0.3928 -0.0253 0.0630 210PHE HE2 6834 8.148 5.954 6.816 -2.0811 0.9876 -1.3129 210PHE C 6835 8.337 6.499 6.940 -0.2797 -0.2215 0.3263 210PHE O 6836 8.367 6.449 7.044 0.1822 0.4127 -0.0546 211VAL N 6837 8.424 6.585 6.875 0.0731 0.1886 0.5649 211VAL HN 6838 8.390 6.630 6.793 0.7217 -0.3300 -0.0042 211VAL CA 6839 8.570 6.595 6.918 0.0759 0.3445 0.5257 211VAL HA 6840 8.601 6.491 6.923 -1.9751 -0.2627 2.2037 211VAL CB 6841 8.650 6.668 6.808 -0.5639 0.2698 -0.5009 211VAL HB 6842 8.625 6.776 6.813 1.8564 0.8522 0.6296 211VAL CG1 6843 8.803 6.655 6.837 0.2986 0.1530 -1.0367 211VAL HG11 6844 8.856 6.716 6.761 -1.3010 3.4490 0.3202 211VAL HG12 6845 8.833 6.548 6.833 0.2560 0.1170 -0.5439 211VAL HG13 6846 8.834 6.709 6.930 -1.2199 -1.9914 0.8324 211VAL CG2 6847 8.624 6.604 6.672 0.6910 0.5807 -0.0817 211VAL HG21 6848 8.650 6.496 6.668 -0.4517 0.3097 -0.6109 211VAL HG22 6849 8.687 6.664 6.603 -2.2754 2.5969 -1.2374 211VAL HG23 6850 8.516 6.612 6.646 1.0042 -2.0630 -2.6730 211VAL C 6851 8.593 6.653 7.054 -0.0475 -0.7509 -0.4546 211VAL O 6852 8.652 6.587 7.143 0.0056 -0.2614 -0.2328 212VAL N 6853 8.535 6.772 7.081 0.7787 0.1013 0.0432 212VAL HN 6854 8.473 6.812 7.014 -1.8564 -0.4684 2.0037 212VAL CA 6855 8.545 6.844 7.203 -0.2680 -0.3636 0.9060 212VAL HA 6856 8.652 6.847 7.222 -0.1350 -2.0750 0.5781 212VAL CB 6857 8.482 6.990 7.196 -0.3133 -0.4871 -0.4503 212VAL HB 6858 8.377 6.989 7.160 0.0907 -1.8016 -1.6830 212VAL CG1 6859 8.472 7.048 7.334 -0.3497 0.5110 -0.1966 212VAL HG11 6860 8.559 7.072 7.400 0.2926 -2.7791 0.3458 212VAL HG12 6861 8.404 6.995 7.404 -0.4910 2.3120 1.1156 212VAL HG13 6862 8.425 7.147 7.316 -0.8413 0.2548 -0.3373 212VAL CG2 6863 8.560 7.072 7.100 -0.0399 -0.4533 0.0260 212VAL HG21 6864 8.669 7.073 7.120 0.3709 -2.2557 -1.7849 212VAL HG22 6865 8.520 7.175 7.093 1.5463 0.2473 0.7996 212VAL HG23 6866 8.551 7.030 6.997 1.2996 -0.4047 -0.1286 212VAL C 6867 8.488 6.760 7.323 -0.1147 -0.2906 -0.5975 212VAL O 6868 8.562 6.753 7.421 -0.5470 -0.4429 -0.2013 213PRO N 6869 8.366 6.691 7.327 -0.3546 -0.8751 0.3790 213PRO CD 6870 8.251 6.733 7.245 -0.9888 0.7845 -0.1891 213PRO HD1 6871 8.274 6.718 7.137 1.5830 -1.8879 0.5752 213PRO HD2 6872 8.222 6.836 7.273 -0.8545 0.8077 -0.1345 213PRO CA 6873 8.316 6.622 7.443 -0.1948 -0.5583 0.1546 213PRO HA 6874 8.338 6.687 7.527 -0.0912 0.1965 -0.4359 213PRO CB 6875 8.168 6.598 7.431 -0.4365 0.6759 -0.2869 213PRO HB1 6876 8.110 6.663 7.500 -1.1747 0.0657 -0.3236 213PRO HB2 6877 8.133 6.497 7.461 -1.6713 1.2448 0.2536 213PRO CG 6878 8.138 6.633 7.289 -0.4043 -0.3746 -0.0404 213PRO HG1 6879 8.159 6.537 7.238 0.1073 -2.2828 3.4595 213PRO HG2 6880 8.033 6.660 7.262 -0.5152 -1.6043 -0.8878 213PRO C 6881 8.396 6.494 7.471 0.4537 0.0464 0.3553 213PRO O 6882 8.419 6.455 7.586 -0.1978 -0.4900 -0.1149 214PHE N 6883 8.446 6.434 7.364 0.1678 -0.0336 -0.2646 214PHE HN 6884 8.437 6.468 7.270 1.7239 0.6896 -0.1796 214PHE CA 6885 8.549 6.333 7.373 0.3052 0.2164 -0.8224 214PHE HA 6886 8.514 6.270 7.453 -0.3297 1.9087 0.2933 214PHE CB 6887 8.562 6.247 7.244 0.2756 0.2042 -0.1647 214PHE HB1 6888 8.659 6.195 7.234 0.8196 1.3866 -1.1856 214PHE HB2 6889 8.538 6.305 7.153 0.5348 0.0454 -0.3345 214PHE CG 6890 8.465 6.136 7.250 -0.0846 0.2504 0.4571 214PHE CD1 6891 8.343 6.129 7.181 -0.2093 -0.2118 0.1596 214PHE HD1 6892 8.305 6.214 7.126 -1.1005 -1.0583 -0.5550 214PHE CE1 6893 8.257 6.018 7.202 -0.2639 0.4960 0.4305 214PHE HE1 6894 8.155 6.019 7.165 -0.3972 1.8103 0.7667 214PHE CZ 6895 8.288 5.915 7.290 -0.5284 -0.2993 0.5290 214PHE HZ 6896 8.224 5.832 7.316 0.2915 -0.4697 2.1723 214PHE CD2 6897 8.502 6.024 7.320 -0.7956 0.0983 -1.3707 214PHE HD2 6898 8.595 6.014 7.373 -1.7692 -1.4929 0.1122 214PHE CE2 6899 8.413 5.913 7.346 0.7707 -1.2107 0.8287 214PHE HE2 6900 8.452 5.836 7.411 2.4551 -0.7288 0.4414 214PHE C 6901 8.681 6.366 7.430 -0.6887 0.3085 -0.4368 214PHE O 6902 8.730 6.290 7.511 0.5355 0.0450 -0.1998 215THR N 6903 8.726 6.488 7.404 0.4808 0.1477 -0.0389 215THR HN 6904 8.676 6.537 7.333 -1.1173 -0.9288 0.2955 215THR CA 6905 8.843 6.547 7.455 0.4027 -0.7882 0.2735 215THR HA 6906 8.930 6.486 7.437 1.1799 0.8402 -1.8653 215THR CB 6907 8.880 6.677 7.382 -0.8971 -0.0615 -0.3925 215THR HB 6908 8.798 6.751 7.390 0.2439 1.2160 0.0036 215THR OG1 6909 8.899 6.639 7.249 -0.0489 0.1164 -0.3822 215THR HG1 6910 8.820 6.593 7.221 0.2976 -1.1984 0.6818 215THR CG2 6911 9.018 6.724 7.426 -0.3119 -0.2715 -0.3885 215THR HG21 6912 9.105 6.656 7.412 -1.3596 -2.2266 1.9086 215THR HG22 6913 9.025 6.757 7.532 -0.9510 2.0271 -0.9990 215THR HG23 6914 9.046 6.816 7.370 1.4214 0.1393 1.0340 215THR C 6915 8.830 6.576 7.605 0.4276 -0.0151 -0.2495 215THR O 6916 8.917 6.548 7.687 0.6708 0.1350 1.0324 216ILE N 6917 8.714 6.624 7.650 -0.5447 0.3749 -0.1514 216ILE HN 6918 8.651 6.672 7.590 -1.7039 -0.1797 0.5811 216ILE CA 6919 8.681 6.633 7.790 -0.2645 -0.2031 -0.2852 216ILE HA 6920 8.760 6.689 7.838 -0.1165 -1.3810 0.9135 216ILE CB 6921 8.547 6.703 7.814 1.0167 -0.7345 0.8571 216ILE HB 6922 8.471 6.646 7.758 0.4460 0.3886 0.4601 216ILE CG2 6923 8.501 6.700 7.969 -0.3680 -0.3892 0.9047 216ILE HG21 6924 8.408 6.759 7.975 -1.0190 -1.4716 1.8080 216ILE HG22 6925 8.586 6.741 8.028 0.6591 -1.5094 0.2608 216ILE HG23 6926 8.498 6.594 8.002 0.7698 -0.3010 1.3380 216ILE CG1 6927 8.545 6.849 7.765 -0.5148 0.7964 -0.6062 216ILE HG11 6928 8.593 6.864 7.666 1.1228 -0.0154 0.0322 216ILE HG12 6929 8.597 6.907 7.844 1.2329 0.9141 -1.7975 216ILE CD 6930 8.401 6.909 7.757 -0.4404 0.3369 -0.4564 216ILE HD1 6931 8.389 6.958 7.856 -3.7003 0.2685 -0.6985 216ILE HD2 6932 8.325 6.829 7.744 0.5679 -0.5359 -1.1565 216ILE HD3 6933 8.395 6.991 7.683 -1.1206 0.8498 0.1531 216ILE C 6934 8.681 6.485 7.849 0.2827 -0.1830 0.2278 216ILE O 6935 8.751 6.455 7.941 0.4693 -0.0061 -0.5123 217MET N 6936 8.602 6.397 7.794 -0.8018 0.4787 0.1377 217MET HN 6937 8.555 6.420 7.709 -3.5373 -1.8855 0.8300 217MET CA 6938 8.595 6.263 7.848 -0.1314 -0.0966 0.3124 217MET HA 6939 8.546 6.283 7.942 -1.0055 -0.8279 0.0343 217MET CB 6940 8.485 6.176 7.774 0.3557 0.0447 0.5525 217MET HB1 6941 8.493 6.066 7.789 2.1476 -0.3723 -2.6497 217MET HB2 6942 8.506 6.192 7.666 0.8734 -0.2103 0.6131 217MET CG 6943 8.345 6.220 7.824 0.5394 -0.4544 -0.0249 217MET HG1 6944 8.320 6.324 7.793 -0.8390 -0.6931 0.2186 217MET HG2 6945 8.340 6.218 7.935 0.3263 -0.0396 -0.0246 217MET SD 6946 8.214 6.117 7.757 0.1818 0.0621 -0.3105 217MET CE 6947 8.206 6.168 7.585 -0.5130 -0.3823 -0.1656 217MET HE1 6948 8.162 6.270 7.577 -2.9367 -1.2702 0.6410 217MET HE2 6949 8.132 6.101 7.534 0.1218 0.2910 -2.0816 217MET HE3 6950 8.306 6.161 7.537 1.9703 3.8136 3.6286 217MET C 6951 8.724 6.188 7.860 0.2680 -0.4103 -0.4615 217MET O 6952 8.751 6.128 7.959 0.1454 0.5028 0.5892 218LEU N 6953 8.813 6.194 7.756 -0.5298 0.3666 0.3065 218LEU HN 6954 8.778 6.239 7.674 -0.9820 -0.3184 0.1141 218LEU CA 6955 8.957 6.150 7.765 0.9271 -0.4819 -0.1234 218LEU HA 6956 8.962 6.044 7.783 2.3104 -0.2843 0.8128 218LEU CB 6957 9.018 6.154 7.624 0.9509 0.0909 -1.3865 218LEU HB1 6958 9.127 6.152 7.644 0.8415 -1.5124 -0.7448 218LEU HB2 6959 8.982 6.244 7.570 -0.0009 -0.8641 -2.4112 218LEU CG 6960 8.980 6.028 7.551 0.7762 0.3551 -0.4099 218LEU HG 6961 8.876 6.002 7.580 1.0308 0.4455 0.6268 218LEU CD1 6962 8.979 6.042 7.396 0.1877 0.6476 0.6101 218LEU HD11 6963 8.916 6.127 7.362 -2.0086 -1.2013 -0.2354 218LEU HD12 6964 8.936 5.948 7.354 1.2299 0.3109 0.2724 218LEU HD13 6965 9.079 6.060 7.351 0.1274 0.6749 0.4881 218LEU CD2 6966 9.056 5.900 7.577 -0.0445 0.0987 0.0852 218LEU HD21 6967 9.166 5.920 7.578 -0.3264 2.2950 -2.4003 218LEU HD22 6968 9.042 5.823 7.498 -1.1343 0.0619 0.3006 218LEU HD23 6969 9.042 5.847 7.674 -0.5469 0.9203 0.4720 218LEU C 6970 9.040 6.231 7.864 0.2245 0.1290 0.2924 218LEU O 6971 9.128 6.167 7.925 -0.1113 -0.4392 -0.2107 219THR N 6972 9.020 6.363 7.886 -0.1450 -0.1900 -0.1471 219THR HN 6973 8.954 6.411 7.829 -2.6810 -2.2694 0.8547 219THR CA 6974 9.086 6.440 7.987 0.0545 0.1593 -0.2449 219THR HA 6975 9.194 6.431 7.980 0.3430 0.3597 2.6938 219THR CB 6976 9.060 6.591 7.973 0.7039 -0.0451 -0.6507 219THR HB 6977 8.954 6.620 7.988 0.9383 0.3225 0.4400 219THR OG1 6978 9.093 6.647 7.847 -0.0796 0.4769 -0.2699 219THR HG1 6979 9.022 6.618 7.789 -0.1474 -0.3646 0.2087 219THR CG2 6980 9.134 6.664 8.080 -0.4641 -0.1058 0.3744 219THR HG21 6981 9.148 6.771 8.054 0.3969 -0.2357 0.2753 219THR HG22 6982 9.238 6.626 8.081 -0.3526 0.0991 -0.8738 219THR HG23 6983 9.079 6.667 8.176 -1.9791 3.0862 -0.4660 219THR C 6984 9.040 6.395 8.128 -0.0071 -0.2478 -0.4377 219THR O 6985 9.123 6.368 8.218 0.1473 -0.3387 -0.1416 220CYS N 6986 8.906 6.371 8.152 -0.5766 0.1654 -0.3157 220CYS HN 6987 8.853 6.363 8.068 0.0088 -1.3915 -0.5655 220CYS CA 6988 8.859 6.318 8.269 0.2624 -1.2453 -0.6049 220CYS HA 6989 8.895 6.374 8.354 1.3620 -0.2847 -1.6673 220CYS CB 6990 8.703 6.321 8.266 0.9578 -0.3180 0.1154 220CYS HB1 6991 8.655 6.279 8.357 2.7980 -1.4732 0.6147 220CYS HB2 6992 8.659 6.263 8.182 0.6035 -1.3994 1.0232 220CYS SG 6993 8.642 6.487 8.273 0.1855 0.2074 0.2862 220CYS HG1 6994 8.675 6.518 8.148 -1.0343 0.9203 0.1157 220CYS C 6995 8.915 6.185 8.291 1.0978 0.2457 0.6260 220CYS O 6996 8.977 6.169 8.398 -0.1591 0.6103 -0.0235 221TYR N 6997 8.904 6.089 8.193 0.0066 0.3863 0.1755 221TYR HN 6998 8.862 6.108 8.104 1.7468 0.5611 -0.6551 221TYR CA 6999 8.959 5.959 8.205 -0.3178 0.0855 0.0869 221TYR HA 7000 8.926 5.916 8.299 1.6927 -0.8001 0.4510 221TYR CB 7001 8.903 5.865 8.093 0.1605 0.1137 0.2172 221TYR HB1 7002 8.958 5.768 8.085 0.0776 0.1944 -2.1615 221TYR HB2 7003 8.914 5.904 7.989 0.9936 1.1355 0.6751 221TYR CG 7004 8.761 5.818 8.121 0.2620 -0.9457 -0.2831 221TYR CD1 7005 8.726 5.757 8.243 0.2909 -0.0102 -1.4714 221TYR HD1 7006 8.802 5.736 8.318 -1.9474 0.3902 1.0591 221TYR CE1 7007 8.593 5.735 8.285 0.8117 -0.6411 0.0370 221TYR HE1 7008 8.580 5.704 8.388 4.0728 -0.1323 0.7019 221TYR CZ 7009 8.488 5.769 8.200 -0.4664 0.8936 0.2181 221TYR OH 7010 8.353 5.782 8.248 0.1238 -0.3515 0.5188 221TYR HH 7011 8.312 5.835 8.180 1.4144 0.8132 0.6108 221TYR CD2 7012 8.650 5.853 8.039 -0.2352 0.4803 0.7481 221TYR HD2 7013 8.674 5.901 7.946 3.1713 1.2822 1.8839 221TYR CE2 7014 8.517 5.816 8.070 -0.2997 0.3166 0.0572 221TYR HE2 7015 8.441 5.835 7.996 -0.5579 1.1184 0.5157 221TYR C 7016 9.114 5.943 8.208 0.2849 -0.8280 -0.1690 221TYR O 7017 9.169 5.860 8.280 0.4721 0.3765 -0.2280 222PHE N 7018 9.185 6.033 8.141 0.6394 0.2628 -0.4506 222PHE HN 7019 9.151 6.080 8.060 -1.2009 -0.1651 0.0318 222PHE CA 7020 9.331 6.044 8.169 0.4318 -0.1263 -0.1199 222PHE HA 7021 9.387 5.952 8.159 -1.3797 -1.4621 1.4525 222PHE CB 7022 9.404 6.156 8.082 -0.5241 -0.3014 -0.5592 222PHE HB1 7023 9.350 6.253 8.092 -0.9258 -0.4332 -1.3624 222PHE HB2 7024 9.407 6.114 7.979 1.8614 -1.9633 0.1037 222PHE CG 7025 9.552 6.188 8.117 -0.3542 0.9153 -0.0783 222PHE CD1 7026 9.594 6.319 8.138 -1.3685 0.4362 0.1416 222PHE HD1 7027 9.533 6.408 8.135 1.3660 2.4150 -0.1590 222PHE CE1 7028 9.731 6.338 8.167 0.4785 -0.2127 0.3465 222PHE HE1 7029 9.762 6.440 8.188 3.4742 -1.1037 0.5900 222PHE CZ 7030 9.824 6.232 8.162 0.6301 0.5884 0.4519 222PHE HZ 7031 9.927 6.243 8.190 0.7467 -1.8579 1.2165 222PHE CD2 7032 9.640 6.080 8.129 -0.7605 1.1271 -1.3200 222PHE HD2 7033 9.616 5.975 8.116 0.4166 0.4112 1.4519 222PHE CE2 7034 9.779 6.102 8.140 -1.0671 -0.6413 0.3845 222PHE HE2 7035 9.850 6.021 8.144 -0.0201 0.1263 -1.5055 222PHE C 7036 9.352 6.081 8.317 0.2392 -0.9788 0.2514 222PHE O 7037 9.438 6.022 8.383 -0.1422 -0.3918 0.5250 223PHE N 7038 9.289 6.191 8.370 -0.5052 0.8926 0.1580 223PHE HN 7039 9.225 6.249 8.320 2.1176 2.0675 -2.0698 223PHE CA 7040 9.316 6.234 8.503 0.3166 0.8660 -0.7951 223PHE HA 7041 9.423 6.246 8.510 0.5362 -1.4846 1.0382 223PHE CB 7042 9.247 6.371 8.529 -0.4275 -0.3496 0.0135 223PHE HB1 7043 9.250 6.400 8.636 0.5109 0.8975 -0.3263 223PHE HB2 7044 9.142 6.361 8.494 -0.2192 0.0465 -0.7438 223PHE CG 7045 9.306 6.488 8.456 0.2515 -0.4104 0.5490 223PHE CD1 7046 9.437 6.483 8.407 -0.1986 -0.6168 -0.1364 223PHE HD1 7047 9.501 6.396 8.417 -2.2798 -2.1419 0.7349 223PHE CE1 7048 9.493 6.597 8.356 -0.3521 -0.2308 0.4472 223PHE HE1 7049 9.596 6.578 8.332 0.1683 -1.3212 3.1277 223PHE CZ 7050 9.417 6.717 8.342 -0.4530 -0.3820 0.2801 223PHE HZ 7051 9.460 6.807 8.300 -1.1443 0.0619 0.5127 223PHE CD2 7052 9.229 6.607 8.439 0.2187 -0.1463 -0.0795 223PHE HD2 7053 9.127 6.603 8.473 0.3437 -0.0004 0.3253 223PHE CE2 7054 9.281 6.725 8.386 0.5499 0.1379 0.1645 223PHE HE2 7055 9.223 6.815 8.373 -0.1495 0.1085 2.5698 223PHE C 7056 9.270 6.129 8.608 0.7281 -0.6172 0.1778 223PHE O 7057 9.337 6.109 8.708 -0.4252 -0.6056 1.1841 224ILE N 7058 9.162 6.058 8.575 0.4193 0.2467 -0.2281 224ILE HN 7059 9.117 6.083 8.490 1.4142 2.1151 -0.2579 224ILE CA 7060 9.110 5.941 8.644 0.5723 0.1095 -0.4315 224ILE HA 7061 9.079 5.986 8.737 -1.3169 3.6611 -2.6077 224ILE CB 7062 8.977 5.894 8.591 0.9744 -0.0360 0.0594 224ILE HB 7063 8.963 5.903 8.482 3.1090 -0.5588 -0.2921 224ILE CG2 7064 8.946 5.749 8.619 0.6836 -0.4812 0.2630 224ILE HG21 7065 9.014 5.684 8.558 0.2695 -1.5860 0.9417 224ILE HG22 7066 8.839 5.720 8.608 0.8464 -1.5465 1.2901 224ILE HG23 7067 8.969 5.729 8.726 -0.6483 1.0088 0.8604 224ILE CG1 7068 8.855 5.974 8.661 -0.1443 -0.0442 -0.1176 224ILE HG11 7069 8.896 6.073 8.689 0.2635 -0.2951 0.1863 224ILE HG12 7070 8.812 5.920 8.748 -2.3688 0.9580 -0.5330 224ILE CD 7071 8.731 6.000 8.568 -0.7795 -0.1423 -0.0417 224ILE HD1 7072 8.771 6.019 8.466 -1.5098 1.0446 -0.1265 224ILE HD2 7073 8.669 6.087 8.599 -1.2473 -0.9615 1.4007 224ILE HD3 7074 8.659 5.916 8.576 -1.9574 0.8865 0.3574 224ILE C 7075 9.216 5.823 8.655 -0.1415 0.0493 0.1654 224ILE O 7076 9.254 5.772 8.760 -0.0459 -0.2676 -0.4077 225ALA N 7077 9.284 5.793 8.538 0.1970 0.2298 0.1993 225ALA HN 7078 9.252 5.826 8.450 0.6079 0.1073 0.0005 225ALA CA 7079 9.385 5.689 8.530 -0.2297 0.0769 0.1123 225ALA HA 7080 9.340 5.595 8.561 0.9128 -0.8002 -0.8013 225ALA CB 7081 9.420 5.655 8.391 -1.2921 -1.2607 0.1307 225ALA HB1 7082 9.504 5.583 8.377 -1.4894 -1.9298 2.0896 225ALA HB2 7083 9.444 5.746 8.332 1.5632 -2.1380 -0.2481 225ALA HB3 7084 9.335 5.599 8.347 -2.3895 1.1594 -0.9968 225ALA C 7085 9.510 5.713 8.612 -0.3303 -1.1999 0.4541 225ALA O 7086 9.559 5.628 8.679 -0.5481 0.9882 -0.5089 226GLN N 7087 9.561 5.838 8.607 -0.1790 0.0298 0.0983 226GLN HN 7088 9.525 5.893 8.532 1.0111 -0.4540 -0.8681 226GLN CA 7089 9.664 5.892 8.690 -0.2593 0.1626 0.3332 226GLN HA 7090 9.757 5.838 8.676 -0.6701 -1.2109 2.4340 226GLN CB 7091 9.691 6.043 8.654 0.4903 -0.1626 -0.4017 226GLN HB1 7092 9.768 6.077 8.727 -0.5967 1.2719 0.1296 226GLN HB2 7093 9.600 6.103 8.675 1.5151 1.4766 -0.4146 226GLN CG 7094 9.741 6.058 8.503 0.1576 -0.3642 -0.0107 226GLN HG1 7095 9.721 6.158 8.458 0.6002 -1.2313 -2.2781 226GLN HG2 7096 9.684 5.993 8.434 -2.6654 1.4419 0.4533 226GLN CD 7097 9.890 6.030 8.498 0.8326 0.2793 0.1525 226GLN OE1 7098 9.939 5.913 8.500 -0.0213 -0.7821 0.0179 226GLN NE2 7099 9.975 6.133 8.492 -0.4084 -0.4146 -0.3317 226GLN HE21 7100 9.941 6.222 8.459 -0.2272 0.0754 0.7810 226GLN HE22 7101 10.073 6.116 8.490 -0.2348 0.3771 0.6541 226GLN C 7102 9.630 5.885 8.836 -0.6226 -0.2150 0.0729 226GLN O 7103 9.707 5.843 8.914 -0.3917 0.2222 -0.0140 227THR N 7104 9.508 5.931 8.873 0.5228 0.2988 -0.3861 227THR HN 7105 9.443 5.968 8.808 1.0227 -0.9848 -1.6590 227THR CA 7106 9.466 5.907 9.014 0.2161 0.2022 -0.1053 227THR HA 7107 9.553 5.947 9.065 0.2022 -0.8814 0.8079 227THR CB 7108 9.331 5.988 9.042 0.1128 0.2546 -0.6031 227THR HB 7109 9.247 5.930 9.000 1.0500 -1.9852 0.4593 227THR OG1 7110 9.328 6.116 8.990 0.2769 0.2519 -0.4429 227THR HG1 7111 9.342 6.104 8.896 0.1956 0.3954 -0.4735 227THR CG2 7112 9.295 5.997 9.199 0.3651 -0.7297 -0.0183 227THR HG21 7113 9.279 5.894 9.238 -0.5456 0.2505 2.3641 227THR HG22 7114 9.202 6.057 9.199 -1.7149 -3.6602 -2.0415 227THR HG23 7115 9.384 6.037 9.252 2.1469 -1.3989 -2.3422 227THR C 7116 9.450 5.761 9.064 0.2788 -0.4812 -0.3740 227THR O 7117 9.484 5.736 9.177 -0.0420 -0.0604 -0.2944 228ILE N 7118 9.405 5.667 8.982 -0.2139 0.6538 0.7392 228ILE HN 7119 9.394 5.695 8.887 -1.7233 -2.0242 0.0080 228ILE CA 7120 9.398 5.522 9.011 0.2604 -0.0251 0.3186 228ILE HA 7121 9.341 5.527 9.102 -0.0276 -0.3961 0.1627 228ILE CB 7122 9.315 5.451 8.911 -0.2869 -0.3033 -0.9725 228ILE HB 7123 9.349 5.485 8.811 2.7809 1.4485 0.5345 228ILE CG2 7124 9.325 5.298 8.921 0.3856 -0.3218 -0.5684 228ILE HG21 7125 9.276 5.264 9.014 1.3264 -0.9126 -0.2654 228ILE HG22 7126 9.422 5.245 8.908 0.8836 -0.1625 1.9715 228ILE HG23 7127 9.261 5.257 8.840 0.5294 1.0760 -1.4236 228ILE CG1 7128 9.162 5.502 8.924 0.2790 0.3426 0.1616 228ILE HG11 7129 9.096 5.444 8.856 0.3204 0.5945 -0.0955 228ILE HG12 7130 9.145 5.605 8.887 -2.4234 0.3975 1.3348 228ILE CD 7131 9.089 5.488 9.060 0.2254 0.2067 -0.0378 228ILE HD1 7132 9.114 5.388 9.101 4.3365 1.0277 -0.1821 228ILE HD2 7133 8.981 5.512 9.047 -0.5112 -2.1055 1.1503 228ILE HD3 7134 9.131 5.563 9.130 1.1038 -0.0152 -0.3116 228ILE C 7135 9.543 5.474 9.034 -0.6323 0.1976 -0.3755 228ILE O 7136 9.576 5.402 9.127 -0.1633 0.1075 0.5547 229ALA N 7137 9.642 5.524 8.953 0.8363 -0.2240 0.1303 229ALA HN 7138 9.617 5.580 8.874 2.8240 1.1521 0.3857 229ALA CA 7139 9.778 5.492 8.950 -0.0632 0.1141 -0.0616 229ALA HA 7140 9.783 5.384 8.955 -0.3912 0.0277 -1.2731 229ALA CB 7141 9.856 5.543 8.829 -0.1782 0.2979 1.0372 229ALA HB1 7142 9.962 5.513 8.825 0.0363 1.1191 -0.6218 229ALA HB2 7143 9.845 5.653 8.818 -0.1507 0.2203 0.0873 229ALA HB3 7144 9.806 5.512 8.734 0.6494 0.0250 0.6869 229ALA C 7145 9.858 5.534 9.074 -0.1335 1.0488 0.0932 229ALA O 7146 9.955 5.467 9.124 -0.2943 -0.3996 0.5596 230GLY N 7147 9.816 5.649 9.123 0.2767 0.2971 -0.1743 230GLY HN 7148 9.742 5.698 9.078 -1.2548 0.2447 2.1451 230GLY CA 7149 9.882 5.716 9.222 0.4426 -0.2431 0.3309 230GLY HA1 7150 9.867 5.823 9.214 -1.3725 -0.2250 2.7674 230GLY HA2 7151 9.989 5.700 9.212 0.6120 1.7952 -2.4616 230GLY C 7152 9.840 5.678 9.361 -0.0225 -0.0480 0.0937 230GLY O 7153 9.904 5.707 9.464 0.1822 0.0285 -0.5390 231HSE N 7154 9.724 5.620 9.369 0.5110 -0.8510 -0.3448 231HSE HN 7155 9.679 5.615 9.281 -0.8663 0.3740 0.2462 231HSE CA 7156 9.652 5.581 9.496 0.0288 0.1468 -0.6422 231HSE HA 7157 9.712 5.612 9.580 2.0118 0.1903 -2.0123 231HSE CB 7158 9.515 5.652 9.525 0.1319 -0.5936 -0.4798 231HSE HB1 7159 9.463 5.615 9.615 1.3926 0.9437 0.9457 231HSE HB2 7160 9.444 5.638 9.440 -0.1895 -0.0838 -0.3069 231HSE ND1 7161 9.535 5.857 9.667 0.3038 0.5978 0.0336 231HSE CG 7162 9.529 5.801 9.540 0.0782 0.5697 0.3014 231HSE CE1 7163 9.532 5.990 9.653 0.3415 -0.7287 1.0614 231HSE HE1 7164 9.535 6.070 9.727 0.5771 -0.4742 0.7788 231HSE NE2 7165 9.517 6.019 9.524 -0.5254 -0.9920 -0.0164 231HSE HE2 7166 9.506 6.113 9.491 1.5582 -1.0502 -0.9833 231HSE CD2 7167 9.524 5.898 9.452 -0.0962 0.0393 0.5295 231HSE HD2 7168 9.506 5.906 9.346 -0.0033 -1.2133 0.4128 231HSE C 7169 9.637 5.430 9.490 -0.5098 0.2347 0.7314 231HSE O 7170 9.552 5.365 9.554 -0.5753 0.0908 -0.6019 232PHE N 7171 9.711 5.369 9.401 -0.0866 0.2416 0.0780 232PHE HN 7172 9.791 5.413 9.361 0.7392 -1.8477 -0.6871 232PHE CA 7173 9.700 5.235 9.346 0.0914 -0.5384 0.3024 232PHE HA 7174 9.598 5.234 9.312 0.3574 2.3477 -0.7963 232PHE CB 7175 9.801 5.198 9.241 0.0136 -0.2809 -0.5197 232PHE HB1 7176 9.901 5.183 9.287 -0.3306 -0.0099 0.3535 232PHE HB2 7177 9.799 5.277 9.163 -0.1964 0.0870 -0.1451 232PHE CG 7178 9.763 5.077 9.177 0.4782 -0.1985 -0.5354 232PHE CD1 7179 9.853 4.966 9.172 -0.8550 0.2841 0.6374 232PHE HD1 7180 9.951 4.985 9.212 0.1941 -1.9363 -0.7208 232PHE CE1 7181 9.818 4.847 9.109 -1.1169 -0.7713 -0.5861 232PHE HE1 7182 9.891 4.768 9.114 -1.6292 -1.2597 5.0822 232PHE CZ 7183 9.699 4.839 9.039 -0.6069 -0.5320 0.1418 232PHE HZ 7184 9.673 4.747 8.988 0.9588 -0.4820 -0.8234 232PHE CD2 7185 9.644 5.065 9.102 -0.2790 0.8344 0.3193 232PHE HD2 7186 9.578 5.150 9.093 3.3957 3.7019 -3.2528 232PHE CE2 7187 9.611 4.941 9.042 0.0157 -0.1745 0.0827 232PHE HE2 7188 9.511 4.929 9.003 -0.1369 -2.4346 1.0571 232PHE C 7189 9.704 5.125 9.455 -0.6244 0.7496 -0.3901 232PHE O 7190 9.621 5.028 9.465 0.1132 -0.0896 0.2762 233ARG N 7191 9.794 5.144 9.558 0.3091 0.3112 0.3831 233ARG HN 7192 9.842 5.231 9.570 1.2515 -0.3100 1.3249 233ARG CA 7193 9.799 5.051 9.671 0.0156 -0.5311 -0.5328 233ARG HA 7194 9.767 4.951 9.646 -0.6268 -0.4205 -0.1829 233ARG CB 7195 9.951 5.029 9.708 0.2797 0.8875 -0.4081 233ARG HB1 7196 9.954 4.946 9.782 0.7667 1.4383 0.1913 233ARG HB2 7197 9.987 5.124 9.752 -1.5587 1.9700 -1.1370 233ARG CG 7198 10.042 4.996 9.587 -0.1658 -0.7051 0.0020 233ARG HG1 7199 10.145 4.981 9.624 0.2945 0.0065 -0.9501 233ARG HG2 7200 10.053 5.083 9.518 0.8934 1.0269 2.2165 233ARG CD 7201 9.991 4.887 9.498 -0.1796 0.3013 -0.0497 233ARG HD1 7202 9.897 4.906 9.442 -0.4168 0.2562 0.3284 233ARG HD2 7203 9.984 4.791 9.554 -0.0374 -0.0965 -0.7038 233ARG NE 7204 10.096 4.874 9.391 -0.4560 0.1559 0.0106 233ARG HE 7205 10.166 4.945 9.380 -1.3300 0.9768 -0.3423 233ARG CZ 7206 10.130 4.761 9.334 0.8533 -0.2583 0.9148 233ARG NH1 7207 10.051 4.658 9.326 0.1030 0.6794 0.1961 233ARG HH11 7208 9.956 4.661 9.356 -0.5286 -0.3781 -1.5965 233ARG HH12 7209 10.092 4.567 9.316 -0.9691 0.3467 -1.6198 233ARG NH2 7210 10.247 4.746 9.282 -0.0376 -0.4815 -0.6092 233ARG HH21 7211 10.310 4.824 9.284 -1.2305 0.5095 1.7546 233ARG HH22 7212 10.254 4.662 9.228 1.1093 -1.0483 0.3748 233ARG C 7213 9.724 5.089 9.798 -0.0304 -0.7028 0.4802 233ARG O 7214 9.746 5.039 9.908 0.6239 -0.0832 -0.5151 234LYS N 7215 9.629 5.183 9.784 -0.0136 -0.8193 -0.3611 234LYS HN 7216 9.607 5.237 9.703 -0.2001 1.2911 1.0225 234LYS CA 7217 9.550 5.224 9.897 -0.1204 -1.1240 0.3102 234LYS HA 7218 9.596 5.211 9.994 0.8695 1.0269 0.1988 234LYS CB 7219 9.526 5.375 9.903 0.5565 -0.7054 -0.0983 234LYS HB1 7220 9.437 5.388 9.968 0.3381 -1.6162 -0.1962 234LYS HB2 7221 9.496 5.415 9.804 -3.0960 -1.5993 0.5070 234LYS CG 7222 9.655 5.450 9.940 0.0573 -0.5493 0.6118 234LYS HG1 7223 9.733 5.411 9.872 0.2097 0.3623 0.2518 234LYS HG2 7224 9.673 5.424 10.047 0.7975 -2.4225 0.0767 234LYS CD 7225 9.648 5.600 9.909 -0.1320 0.2067 0.1371 234LYS HD1 7226 9.663 5.623 9.802 1.5011 -0.0423 0.2980 234LYS HD2 7227 9.737 5.651 9.951 -1.6594 2.6624 0.6679 234LYS CE 7228 9.523 5.675 9.962 -0.2252 -0.7279 -1.3606 234LYS HE1 7229 9.512 5.659 10.072 -1.3002 2.0125 -0.9922 234LYS HE2 7230 9.432 5.655 9.902 -0.0215 -2.0837 -1.2432 234LYS NZ 7231 9.549 5.821 9.945 -0.1264 -0.0255 -0.0301 234LYS HZ1 7232 9.490 5.889 9.997 0.3434 3.1155 -3.2394 234LYS HZ2 7233 9.537 5.853 9.847 -2.1706 -0.4242 0.0592 234LYS HZ3 7234 9.642 5.845 9.985 -0.0457 -1.1582 0.5128 234LYS C 7235 9.418 5.143 9.895 0.0894 0.3170 -0.4631 234LYS O 7236 9.368 5.105 9.790 -0.2681 0.3394 -0.1916 235GLU N 7237 9.355 5.119 10.014 -0.4132 -0.0748 0.0685 235GLU HN 7238 9.391 5.170 10.092 -0.7762 -0.0965 0.2543 235GLU CA 7239 9.227 5.050 10.040 0.1477 0.2924 -0.4599 235GLU HA 7240 9.207 5.066 10.145 -0.8847 -0.8725 -0.4645 235GLU CB 7241 9.109 5.117 9.962 -0.6981 0.0797 -0.4759 235GLU HB1 7242 9.015 5.062 9.978 0.1576 -1.3845 -0.3232 235GLU HB2 7243 9.145 5.112 9.857 -0.2564 -0.1333 -0.3196 235GLU CG 7244 9.087 5.269 9.994 0.1401 -0.3837 -0.3669 235GLU HG1 7245 9.133 5.341 9.924 -1.8373 3.2047 1.7438 235GLU HG2 7246 9.133 5.289 10.093 0.9409 -2.1986 -0.3328 235GLU CD 7247 8.943 5.307 9.994 -0.0692 -0.1540 -0.1848 235GLU OE1 7248 8.895 5.392 9.906 -0.5559 0.4550 -0.3331 235GLU OE2 7249 8.872 5.264 10.093 -0.2491 -0.2032 0.8759 235GLU C 7250 9.228 4.903 10.027 -0.3862 0.3228 0.3327 235GLU O 7251 9.305 4.844 9.953 0.8105 0.0863 -0.3062 236ARG N 7252 9.137 4.837 10.106 -0.3021 0.2862 0.6693 236ARG HN 7253 9.061 4.887 10.147 1.3037 1.2022 2.7128 236ARG CA 7254 9.126 4.692 10.106 -0.1814 -0.3862 0.0415 236ARG HA 7255 9.226 4.653 10.122 -0.4737 -1.1720 -0.0506 236ARG CB 7256 9.022 4.651 10.218 -0.0590 -0.0042 -0.1292 236ARG HB1 7257 9.000 4.543 10.206 2.8070 -0.7692 0.7598 236ARG HB2 7258 8.929 4.712 10.212 0.2992 0.5558 -0.0241 236ARG CG 7259 9.073 4.657 10.365 -0.0519 -0.5860 0.0077 236ARG HG1 7260 8.986 4.612 10.418 -1.6749 0.5199 -1.5691 236ARG HG2 7261 9.069 4.767 10.385 3.1604 0.0141 -1.9768 236ARG CD 7262 9.202 4.584 10.408 0.0344 -0.4893 0.1816 236ARG HD1 7263 9.289 4.634 10.360 -0.3422 -1.7172 -1.8747 236ARG HD2 7264 9.193 4.478 10.377 -0.1425 -0.6509 0.7599 236ARG NE 7265 9.226 4.590 10.554 0.1934 -0.3755 -0.2470 236ARG HE 7266 9.278 4.663 10.598 1.4579 -2.0309 1.1160 236ARG CZ 7267 9.158 4.523 10.643 -0.0482 -0.1501 -0.3082 236ARG NH1 7268 9.079 4.417 10.620 -0.0426 0.3291 0.1717 236ARG HH11 7269 9.074 4.387 10.525 0.5379 2.1813 -0.5053 236ARG HH12 7270 9.058 4.352 10.693 1.2064 -0.4796 -0.1521 236ARG NH2 7271 9.159 4.563 10.772 0.0134 0.3068 -0.0708 236ARG HH21 7272 9.086 4.524 10.827 0.5678 2.3367 2.2310 236ARG HH22 7273 9.186 4.658 10.782 -1.4146 0.7542 -0.2436 236ARG C 7274 9.065 4.634 9.980 -0.3198 -0.8253 0.2764 236ARG O 7275 8.952 4.665 9.941 0.0589 0.2708 0.0993 237ILE N 7276 9.132 4.546 9.909 -0.2825 0.5755 -0.0090 237ILE HN 7277 9.213 4.500 9.944 0.2181 0.5907 -1.0849 237ILE CA 7278 9.103 4.493 9.774 -0.3797 0.3011 -0.7151 237ILE HA 7279 9.096 4.579 9.710 0.0327 0.3480 -0.6968 237ILE CB 7280 9.227 4.405 9.734 0.4279 -0.3759 0.4837 237ILE HB 7281 9.317 4.465 9.760 0.8059 -1.1749 1.0716 237ILE CG2 7282 9.236 4.274 9.813 -0.0721 0.8834 0.1501 237ILE HG21 7283 9.229 4.296 9.922 3.3478 0.0860 0.6434 237ILE HG22 7284 9.333 4.222 9.803 -0.6797 -0.8216 2.2795 237ILE HG23 7285 9.165 4.197 9.775 2.0199 -2.1948 2.0795 237ILE CG1 7286 9.234 4.397 9.576 0.1086 0.1279 -0.1464 237ILE HG11 7287 9.143 4.359 9.525 -0.0744 3.0276 -2.2175 237ILE HG12 7288 9.305 4.314 9.555 -0.5980 -0.0780 -1.8523 237ILE CD 7289 9.285 4.523 9.497 -0.0890 -0.1566 0.0588 237ILE HD1 7290 9.306 4.484 9.395 1.8857 0.0088 0.3649 237ILE HD2 7291 9.388 4.536 9.537 -0.0025 -3.6512 1.2978 237ILE HD3 7292 9.211 4.605 9.512 0.7808 0.9522 -1.4195 237ILE C 7293 8.976 4.412 9.759 -0.5674 -0.4079 0.6419 237ILE O 7294 8.916 4.422 9.653 0.4200 0.1617 -0.2499 238GLU N 7295 8.930 4.339 9.864 -0.4716 -0.3431 0.4169 238GLU HN 7296 8.978 4.324 9.950 1.5800 -0.5521 -0.6883 238GLU CA 7297 8.796 4.289 9.862 0.7143 -1.1943 -0.6719 238GLU HA 7298 8.779 4.235 9.770 -1.4671 -3.1196 0.7298 238GLU CB 7299 8.763 4.191 9.985 -0.0153 -0.2579 -0.3496 238GLU HB1 7300 8.658 4.158 9.966 0.9161 -3.5015 -0.5191 238GLU HB2 7301 8.765 4.256 10.075 -1.0136 -1.8541 0.8953 238GLU CG 7302 8.847 4.069 9.993 -0.2062 -0.2169 -0.4834 238GLU HG1 7303 8.945 4.098 10.034 1.0440 -1.2804 -2.5462 238GLU HG2 7304 8.860 4.010 9.900 -0.3212 0.0987 -0.7001 238GLU CD 7305 8.780 3.977 10.090 -1.0445 0.5403 0.3313 238GLU OE1 7306 8.663 3.936 10.054 -0.0262 -0.1265 -0.0582 238GLU OE2 7307 8.848 3.935 10.192 0.3197 -0.0371 0.0217 238GLU C 7308 8.689 4.395 9.852 -0.1402 0.0168 0.0890 238GLU O 7309 8.593 4.380 9.781 0.2861 0.6743 0.1130 239GLY N 7310 8.717 4.513 9.908 -0.4611 -0.1461 0.0899 239GLY HN 7311 8.801 4.522 9.960 -1.3115 -2.6259 2.1024 239GLY CA 7312 8.632 4.630 9.908 -0.3874 -0.3274 0.4939 239GLY HA1 7313 8.679 4.691 9.984 -2.6716 0.7589 1.1081 239GLY HA2 7314 8.534 4.591 9.931 -0.8431 0.9942 0.9142 239GLY C 7315 8.629 4.699 9.775 -0.3735 0.2147 0.6857 239GLY O 7316 8.526 4.721 9.719 0.4043 0.4722 0.5604 240LEU N 7317 8.750 4.725 9.720 -0.4852 0.5506 -0.1917 240LEU HN 7318 8.815 4.708 9.794 -0.1708 -0.4921 -0.6921 240LEU CA 7319 8.776 4.782 9.587 0.4877 -0.3652 0.0867 240LEU HA 7320 8.726 4.877 9.591 -1.9175 -1.5658 3.1346 240LEU CB 7321 8.923 4.793 9.560 0.1859 -0.4787 -0.5225 240LEU HB1 7322 8.942 4.822 9.455 -1.7080 -0.7715 -0.9875 240LEU HB2 7323 8.967 4.691 9.567 -0.9052 -0.8713 1.1362 240LEU CG 7324 8.999 4.898 9.644 -0.4946 0.0276 -0.2548 240LEU HG 7325 8.986 4.873 9.752 1.2620 3.3777 0.8716 240LEU CD1 7326 9.150 4.879 9.617 0.3159 -0.6402 -0.5973 240LEU HD11 7327 9.204 4.962 9.667 -0.1462 -0.6458 -0.0829 240LEU HD12 7328 9.174 4.881 9.508 -1.3072 -1.2453 -0.9948 240LEU HD13 7329 9.179 4.782 9.662 -0.1710 0.1232 1.4598 240LEU CD2 7330 8.946 5.037 9.626 0.4364 0.2503 -0.2878 240LEU HD21 7331 9.020 5.102 9.679 0.2238 0.3017 -0.0520 240LEU HD22 7332 8.846 5.051 9.671 0.3569 -1.1682 0.0055 240LEU HD23 7333 8.937 5.059 9.518 -3.0038 -3.2606 -0.9300 240LEU C 7334 8.714 4.705 9.472 0.0958 -0.4623 -0.9071 240LEU O 7335 8.644 4.760 9.382 0.0714 -0.1482 -0.0789 241ARG N 7336 8.728 4.569 9.483 0.2210 0.2971 0.0041 241ARG HN 7337 8.781 4.535 9.560 2.0770 2.3038 -0.2939 241ARG CA 7338 8.659 4.480 9.392 0.0616 0.0911 -1.4788 241ARG HA 7339 8.688 4.497 9.290 0.0164 -2.6134 -2.0139 241ARG CB 7340 8.688 4.325 9.416 0.4109 1.1007 0.2148 241ARG HB1 7341 8.614 4.274 9.351 -0.5887 2.3358 0.3404 241ARG HB2 7342 8.665 4.311 9.524 0.0380 -0.5502 -0.0537 241ARG CG 7343 8.832 4.291 9.375 -0.4179 -0.4513 -0.0421 241ARG HG1 7344 8.911 4.360 9.411 1.5605 -2.4363 -0.3841 241ARG HG2 7345 8.826 4.296 9.264 -1.6570 1.3191 0.0470 241ARG CD 7346 8.872 4.152 9.426 -0.3196 0.1576 0.3829 241ARG HD1 7347 8.802 4.073 9.392 -0.1219 -0.0109 0.3685 241ARG HD2 7348 8.877 4.158 9.537 0.2559 -1.0781 0.4306 241ARG NE 7349 9.009 4.123 9.372 0.2954 -0.3310 -0.7134 241ARG HE 7350 9.032 4.175 9.291 0.7397 -1.2971 -1.2282 241ARG CZ 7351 9.095 4.043 9.430 -0.1702 0.2081 0.1280 241ARG NH1 7352 9.070 3.966 9.530 0.4326 0.1910 -0.4066 241ARG HH11 7353 8.979 3.964 9.570 0.7020 0.4997 0.2336 241ARG HH12 7354 9.140 3.903 9.563 0.6829 -0.4264 -2.0150 241ARG NH2 7355 9.211 4.017 9.367 -0.0280 -0.0419 -0.4260 241ARG HH21 7356 9.239 4.062 9.282 -0.4105 -0.9850 -1.0646 241ARG HH22 7357 9.275 3.957 9.414 -1.4973 -0.3617 1.2678 241ARG C 7358 8.508 4.500 9.394 0.3759 1.3365 0.2006 241ARG O 7359 8.442 4.494 9.291 -0.0446 0.2353 0.1964 242LYS N 7360 8.445 4.522 9.513 0.6350 -0.2445 -0.0351 242LYS HN 7361 8.483 4.523 9.605 -1.3148 -1.1061 0.8501 242LYS CA 7362 8.301 4.553 9.520 0.1999 0.0088 -0.1300 242LYS HA 7363 8.243 4.490 9.454 0.1851 -1.8750 1.6069 242LYS CB 7364 8.269 4.549 9.666 0.6100 0.4968 0.5460 242LYS HB1 7365 8.176 4.595 9.706 -1.3789 -2.8417 0.1496 242LYS HB2 7366 8.348 4.596 9.727 0.6915 -0.7356 1.4441 242LYS CG 7367 8.247 4.397 9.703 -0.1581 -0.7810 -0.4436 242LYS HG1 7368 8.210 4.395 9.808 -0.3262 -0.2230 -0.4939 242LYS HG2 7369 8.339 4.333 9.707 0.5876 0.0886 -2.5705 242LYS CD 7370 8.146 4.320 9.618 0.6401 0.1412 -0.8806 242LYS HD1 7371 8.192 4.280 9.526 0.5660 -0.5897 -0.6072 242LYS HD2 7372 8.067 4.391 9.587 -1.9888 -0.7018 3.1143 242LYS CE 7373 8.071 4.203 9.685 -0.2601 -0.1735 -0.1466 242LYS HE1 7374 7.987 4.174 9.618 0.4087 -2.0640 -0.2326 242LYS HE2 7375 8.033 4.236 9.784 -2.0656 1.4719 -1.3184 242LYS NZ 7376 8.160 4.089 9.705 -0.0071 -0.1034 -0.3294 242LYS HZ1 7377 8.112 4.002 9.736 2.4390 -0.7643 1.9468 242LYS HZ2 7378 8.229 4.113 9.779 -1.6421 0.5145 1.0609 242LYS HZ3 7379 8.208 4.062 9.616 -1.3314 1.6149 -1.6621 242LYS C 7380 8.262 4.692 9.472 -0.5753 -0.2071 0.3012 242LYS O 7381 8.159 4.717 9.416 -0.3170 -0.1912 0.6463 243ARG N 7382 8.352 4.790 9.483 0.3124 0.1812 0.4321 243ARG HN 7383 8.441 4.777 9.526 1.5125 -1.8241 -2.3587 243ARG CA 7384 8.319 4.935 9.459 0.1390 0.2463 -0.3841 243ARG HA 7385 8.213 4.952 9.470 0.4422 1.5131 0.8233 243ARG CB 7386 8.391 5.007 9.575 0.5242 1.0845 0.5836 243ARG HB1 7387 8.396 5.116 9.554 -2.3024 1.0853 -0.4265 243ARG HB2 7388 8.499 4.980 9.571 0.5078 0.2154 3.6219 243ARG CG 7389 8.337 4.985 9.710 -0.2170 -0.1209 -0.0802 243ARG HG1 7390 8.326 4.879 9.741 0.0113 -0.5255 -1.3209 243ARG HG2 7391 8.235 5.029 9.715 -0.5092 -0.7201 -0.6536 243ARG CD 7392 8.439 5.035 9.818 0.1810 -0.0091 -0.0862 243ARG HD1 7393 8.545 5.010 9.797 0.1403 1.5293 -2.4707 243ARG HD2 7394 8.400 4.987 9.910 1.2221 0.2752 0.5212 243ARG NE 7395 8.428 5.186 9.844 -0.6591 0.7097 -0.3505 243ARG HE 7396 8.333 5.216 9.852 -1.2512 -1.2291 0.5572 243ARG CZ 7397 8.521 5.281 9.862 -0.1058 -0.2787 0.6814 243ARG NH1 7398 8.645 5.247 9.882 -0.0623 -0.2591 -0.6832 243ARG HH11 7399 8.655 5.150 9.905 0.8217 -0.5912 -2.3125 243ARG HH12 7400 8.722 5.309 9.896 -0.9725 0.7147 0.1745 243ARG NH2 7401 8.475 5.404 9.860 -0.4152 0.5952 0.3080 243ARG HH21 7402 8.546 5.472 9.876 1.5446 -0.9976 -1.1024 243ARG HH22 7403 8.378 5.424 9.846 -0.2744 1.6224 0.7432 243ARG C 7404 8.350 4.986 9.325 0.7194 -0.2269 -0.0121 243ARG O 7405 8.325 5.106 9.300 -0.0439 -1.1109 0.0462 244ARG N 7406 8.408 4.909 9.230 0.0319 -1.0380 -0.4299 244ARG HN 7407 8.432 4.814 9.248 2.6142 -0.2810 0.4352 244ARG CA 7408 8.443 4.966 9.101 0.3813 -0.4558 0.1073 244ARG HA 7409 8.469 5.071 9.097 -2.0588 0.1860 -3.7548 244ARG CB 7410 8.571 4.893 9.048 0.1789 0.4615 -0.5246 244ARG HB1 7411 8.658 4.926 9.108 1.5038 -0.7293 -1.7091 244ARG HB2 7412 8.592 4.934 8.947 1.6999 3.5673 0.9345 244ARG CG 7413 8.573 4.735 9.045 0.3411 -1.0016 -0.4057 244ARG HG1 7414 8.480 4.701 8.995 -0.0425 0.1268 -0.4925 244ARG HG2 7415 8.556 4.695 9.147 -0.9185 -0.8448 -0.5366 244ARG CD 7416 8.681 4.660 8.977 -0.3636 0.2528 -0.4371 244ARG HD1 7417 8.689 4.701 8.875 -2.0402 0.5808 -0.4647 244ARG HD2 7418 8.643 4.555 8.974 1.0393 -0.4089 1.8861 244ARG NE 7419 8.815 4.677 9.050 -0.4138 -0.1465 -0.2844 244ARG HE 7420 8.832 4.761 9.101 -1.3976 0.8328 -1.5071 244ARG CZ 7421 8.909 4.578 9.064 -0.0978 -0.1409 -0.4214 244ARG NH1 7422 8.902 4.452 9.028 0.5924 -0.1836 0.4435 244ARG HH11 7423 8.827 4.421 8.970 1.1940 -0.0845 -0.4028 244ARG HH12 7424 8.978 4.393 9.052 1.6066 0.7647 -0.2994 244ARG NH2 7425 9.017 4.605 9.135 0.0142 -0.1533 0.1083 244ARG HH21 7426 9.024 4.693 9.181 -0.5772 1.4267 -2.5820 244ARG HH22 7427 9.078 4.527 9.151 -0.1719 0.0736 2.1658 244ARG C 7428 8.335 4.932 8.995 -0.5869 -0.0990 -0.9114 244ARG O 7429 8.336 4.972 8.878 0.1889 0.3085 0.1728 245ARG N 7430 8.225 4.871 9.046 -0.3134 0.2047 0.6962 245ARG HN 7431 8.222 4.846 9.143 2.8387 -1.9126 0.3933 245ARG CA 7432 8.109 4.831 8.969 0.1974 0.0943 -0.1049 245ARG HA 7433 8.134 4.772 8.882 0.3703 -1.4491 0.9552 245ARG CB 7434 8.004 4.754 9.060 -0.2913 0.4962 0.1872 245ARG HB1 7435 7.923 4.717 8.994 -0.2439 -0.9716 0.9100 245ARG HB2 7436 7.963 4.822 9.138 -1.8289 -1.4542 1.1741 245ARG CG 7437 8.076 4.633 9.123 0.4462 0.7854 0.5201 245ARG HG1 7438 8.014 4.578 9.197 -0.9880 0.6766 -0.7187 245ARG HG2 7439 8.173 4.663 9.168 2.1132 -0.4981 -1.9522 245ARG CD 7440 8.120 4.525 9.015 -0.0505 -0.2876 0.2723 245ARG HD1 7441 8.186 4.583 8.946 -0.0738 2.1953 2.1726 245ARG HD2 7442 8.025 4.481 8.976 -0.9167 1.4063 0.3652 245ARG NE 7443 8.185 4.415 9.090 0.2342 -0.0151 -0.0674 245ARG HE 7444 8.134 4.365 9.160 0.5896 0.0874 0.2618 245ARG CZ 7445 8.298 4.351 9.066 0.2755 -0.2218 -0.1402 245ARG NH1 7446 8.397 4.390 8.982 0.0534 0.0282 -0.4378 245ARG HH11 7447 8.377 4.473 8.931 -0.4779 0.2165 0.0759 245ARG HH12 7448 8.489 4.350 8.981 0.5568 1.1393 0.0471 245ARG NH2 7449 8.305 4.248 9.144 0.3315 1.0093 -0.6517 245ARG HH21 7450 8.241 4.238 9.220 -0.4193 -0.9708 -1.4879 245ARG HH22 7451 8.398 4.220 9.167 0.1211 1.0255 0.2520 245ARG C 7452 8.043 4.959 8.911 0.2726 0.0900 -0.1693 245ARG O 7453 8.008 4.961 8.792 0.4347 -0.1819 -1.2506 246LEU N 7454 8.031 5.069 8.985 -0.2548 -0.1607 -0.4588 246LEU HN 7455 8.049 5.065 9.083 -0.5834 0.0195 -0.3893 246LEU CA 7456 7.969 5.192 8.928 -0.4910 -0.3218 -0.0210 246LEU HA 7457 7.887 5.167 8.863 -1.1103 -0.0489 0.6394 246LEU CB 7458 7.930 5.273 9.048 0.2144 1.0787 0.3574 246LEU HB1 7459 8.024 5.302 9.100 0.9713 -0.2240 -0.2343 246LEU HB2 7460 7.869 5.208 9.114 -1.9152 1.9197 -0.6735 246LEU CG 7461 7.853 5.401 9.014 0.3562 -0.3705 1.1475 246LEU HG 7462 7.911 5.455 8.936 2.1894 -1.2037 1.8846 246LEU CD1 7463 7.710 5.369 8.956 0.2821 0.4007 -0.1638 246LEU HD11 7464 7.713 5.290 8.878 0.8057 -0.0941 0.3436 246LEU HD12 7465 7.660 5.460 8.916 1.3477 1.4950 0.8829 246LEU HD13 7466 7.645 5.326 9.035 1.0349 -0.0447 0.2203 246LEU CD2 7467 7.826 5.494 9.141 0.6313 0.6883 -0.1116 246LEU HD21 7468 7.802 5.597 9.107 -1.5734 0.0066 -0.8158 246LEU HD22 7469 7.918 5.495 9.203 -0.1567 -0.1741 1.1123 246LEU HD23 7470 7.741 5.456 9.201 2.1494 -0.7237 1.2412 246LEU C 7471 8.056 5.274 8.836 0.0857 0.9522 -0.0564 246LEU O 7472 8.006 5.326 8.732 0.2255 0.0444 -0.6479 247LEU N 7473 8.190 5.285 8.856 -0.3109 0.3369 0.2337 247LEU HN 7474 8.232 5.252 8.940 0.3827 -1.0576 -0.6279 247LEU CA 7475 8.282 5.335 8.756 -0.5150 -1.0279 -0.8087 247LEU HA 7476 8.235 5.423 8.716 -1.7855 -1.5271 -0.4686 247LEU CB 7477 8.425 5.376 8.807 -0.7675 -0.2666 0.5898 247LEU HB1 7478 8.481 5.282 8.828 0.8158 0.0832 -1.6935 247LEU HB2 7479 8.413 5.442 8.896 -1.4226 -1.3089 1.3034 247LEU CG 7480 8.508 5.467 8.711 -0.5246 -0.3572 -0.4516 247LEU HG 7481 8.528 5.407 8.620 -0.6376 -1.3390 0.1630 247LEU CD1 7482 8.426 5.588 8.668 -0.1694 -0.6325 0.2775 247LEU HD11 7483 8.378 5.639 8.754 2.3981 2.2800 0.1332 247LEU HD12 7484 8.349 5.565 8.590 -1.8373 -2.0001 2.2045 247LEU HD13 7485 8.490 5.658 8.611 0.2076 0.4439 1.9768 247LEU CD2 7486 8.646 5.508 8.764 0.0237 0.3900 0.3296 247LEU HD21 7487 8.633 5.549 8.867 -2.2270 0.1573 0.1928 247LEU HD22 7488 8.685 5.589 8.699 -1.3400 0.2714 -0.6840 247LEU HD23 7489 8.713 5.421 8.756 1.0633 1.3138 -1.3632 247LEU C 7490 8.285 5.255 8.629 0.7293 0.1273 -0.2630 247LEU O 7491 8.275 5.307 8.516 -0.2178 0.5871 0.4071 248SER N 7492 8.292 5.120 8.641 0.7560 -0.6366 0.9467 248SER HN 7493 8.304 5.073 8.728 0.3501 -2.4800 0.0338 248SER CA 7494 8.294 5.030 8.529 -0.2307 -0.3381 0.4549 248SER HA 7495 8.383 5.044 8.470 -2.4321 4.4199 -2.3890 248SER CB 7496 8.283 4.879 8.571 0.6280 0.4577 0.3701 248SER HB1 7497 8.259 4.816 8.482 0.9572 2.9436 -1.5706 248SER HB2 7498 8.201 4.864 8.645 0.7412 1.3604 0.6867 248SER OG 7499 8.401 4.849 8.625 0.2974 -0.0059 -0.2491 248SER HG1 7500 8.408 4.908 8.701 -0.1016 -0.8771 0.4768 248SER C 7501 8.184 5.045 8.418 0.5124 0.5070 0.6039 248SER O 7502 8.213 5.035 8.298 0.3222 0.5323 -0.0211 249ILE N 7503 8.058 5.064 8.457 0.1272 -0.4893 0.0599 249ILE HN 7504 8.048 5.064 8.556 0.5920 1.6967 0.1529 249ILE CA 7505 7.943 5.085 8.378 -0.3082 0.2031 0.3747 249ILE HA 7506 7.942 5.002 8.309 -2.8644 0.4736 -0.0209 249ILE CB 7507 7.811 5.071 8.454 -0.7448 0.5741 0.7047 249ILE HB 7508 7.801 4.968 8.492 1.1452 0.1197 0.0812 249ILE CG2 7509 7.808 5.159 8.582 -0.3566 0.0896 -0.4244 249ILE HG21 7510 7.889 5.130 8.653 0.5257 -0.6900 -1.6919 249ILE HG22 7511 7.706 5.143 8.622 -2.3120 1.1959 -4.4945 249ILE HG23 7512 7.816 5.267 8.558 0.6369 0.7463 2.4384 249ILE CG1 7513 7.684 5.090 8.362 -0.0117 0.3768 -0.9310 249ILE HG11 7514 7.689 5.189 8.312 -0.5603 0.7121 -0.3439 249ILE HG12 7515 7.598 5.105 8.431 0.5377 3.0274 -0.7183 249ILE CD 7516 7.657 4.977 8.262 0.0493 -0.3977 0.3993 249ILE HD1 7517 7.569 4.994 8.196 -0.4129 -0.6209 0.9470 249ILE HD2 7518 7.638 4.888 8.326 -0.8416 0.1838 0.9690 249ILE HD3 7519 7.749 4.962 8.203 -0.2970 -1.2614 0.0569 249ILE C 7520 7.944 5.210 8.293 -0.7463 0.0632 -0.1173 249ILE O 7521 7.908 5.203 8.173 0.3946 0.1127 -0.1086 250ILE N 7522 7.988 5.327 8.352 0.1062 0.2552 0.4931 250ILE HN 7523 8.034 5.321 8.440 0.1660 -0.6273 0.4102 250ILE CA 7524 7.998 5.448 8.272 -0.1323 0.3257 -0.2858 250ILE HA 7525 7.914 5.447 8.205 -1.7343 -0.0703 1.6486 250ILE CB 7526 7.986 5.576 8.355 -0.1912 0.2932 -0.1469 250ILE HB 7527 7.885 5.574 8.399 -0.2529 -1.8277 -0.2677 250ILE CG2 7528 8.085 5.567 8.473 0.7964 0.0003 0.0871 250ILE HG21 7529 8.186 5.583 8.432 0.8020 -0.7115 -0.1926 250ILE HG22 7530 8.072 5.471 8.527 -1.2987 -0.3960 -1.0171 250ILE HG23 7531 8.054 5.647 8.545 -0.3981 -0.2271 -0.1472 250ILE CG1 7532 7.988 5.705 8.267 -0.0734 0.2876 -0.0255 250ILE HG11 7533 8.093 5.713 8.231 1.2709 -0.5416 3.2842 250ILE HG12 7534 7.978 5.794 8.333 0.2808 1.2468 -1.2202 250ILE CD 7535 7.873 5.717 8.163 0.4006 -0.6429 0.1439 250ILE HD1 7536 7.851 5.816 8.120 0.5919 -0.8844 -0.5187 250ILE HD2 7537 7.776 5.696 8.213 -0.2338 -0.1187 -0.8517 250ILE HD3 7538 7.865 5.638 8.085 -2.6422 -0.3535 0.0508 250ILE C 7539 8.122 5.441 8.182 0.7781 -0.1066 0.6819 250ILE O 7540 8.115 5.468 8.059 -1.1315 -0.9903 -0.0125 251VAL N 7541 8.233 5.370 8.225 -1.0111 -1.1723 -0.0130 251VAL HN 7542 8.248 5.355 8.322 0.2261 0.9506 0.1846 251VAL CA 7543 8.341 5.342 8.132 0.0974 -0.2917 0.4588 251VAL HA 7544 8.377 5.429 8.079 -0.9266 0.2873 0.6932 251VAL CB 7545 8.464 5.306 8.207 0.2657 0.0499 0.1100 251VAL HB 7546 8.446 5.223 8.278 0.7400 0.2064 0.4235 251VAL CG1 7547 8.587 5.266 8.113 0.0862 -0.8870 -0.0018 251VAL HG11 7548 8.555 5.175 8.056 -1.4830 -0.2254 -0.2456 251VAL HG12 7549 8.682 5.251 8.167 -1.0153 0.5995 2.5113 251VAL HG13 7550 8.596 5.350 8.041 -1.5015 -1.4354 -0.9001 251VAL CG2 7551 8.503 5.427 8.296 0.3992 -0.4350 0.7856 251VAL HG21 7552 8.508 5.507 8.220 -1.3621 -0.7712 0.2787 251VAL HG22 7553 8.601 5.411 8.346 0.5306 -0.2928 0.5763 251VAL HG23 7554 8.423 5.454 8.368 0.8603 -2.6887 2.2852 251VAL C 7555 8.315 5.257 8.009 -0.3031 -0.5890 0.0396 251VAL O 7556 8.350 5.291 7.896 -0.4115 -0.7359 -0.1495 252VAL N 7557 8.250 5.142 8.035 -0.3284 -0.5129 0.3843 252VAL HN 7558 8.224 5.124 8.129 0.6220 1.2975 1.0502 252VAL CA 7559 8.192 5.051 7.931 -0.3960 -0.3458 0.1649 252VAL HA 7560 8.272 5.025 7.864 -0.5155 0.2589 -0.2229 252VAL CB 7561 8.122 4.918 7.978 0.3729 0.1369 -0.2643 252VAL HB 7562 8.057 4.934 8.067 2.1357 -0.7468 1.2665 252VAL CG1 7563 8.046 4.849 7.859 0.1740 -0.1319 -0.3986 252VAL HG11 7564 7.948 4.900 7.848 1.7010 3.0095 -0.6311 252VAL HG12 7565 8.028 4.742 7.882 0.9064 -0.0405 0.6944 252VAL HG13 7566 8.100 4.859 7.762 1.2610 -1.9487 -0.0257 252VAL CG2 7567 8.229 4.817 8.029 -0.0376 -0.6133 -0.4719 252VAL HG21 7568 8.315 4.800 7.961 1.2128 0.7472 0.7054 252VAL HG22 7569 8.176 4.723 8.055 -1.1504 0.0547 -0.2993 252VAL HG23 7570 8.263 4.865 8.123 -1.9988 -0.8211 0.3829 252VAL C 7571 8.092 5.128 7.842 0.8410 -0.2119 -0.1833 252VAL O 7572 8.097 5.117 7.717 -0.2619 0.0506 0.1070 253LEU N 7573 7.990 5.203 7.896 -0.2436 -1.3009 -0.0728 253LEU HN 7574 7.979 5.221 7.993 -0.4764 -2.1452 0.0616 253LEU CA 7575 7.895 5.279 7.812 -0.2121 0.3470 0.4658 253LEU HA 7576 7.847 5.209 7.745 -0.0546 -0.1940 0.9141 253LEU CB 7577 7.787 5.352 7.896 -1.1877 0.9262 -0.0680 253LEU HB1 7578 7.729 5.425 7.835 0.1360 1.3748 -0.8360 253LEU HB2 7579 7.839 5.398 7.982 0.5642 0.2876 -0.7385 253LEU CG 7580 7.675 5.255 7.957 0.4538 -0.1374 0.2000 253LEU HG 7581 7.710 5.154 7.986 0.2661 -0.4760 -0.7184 253LEU CD1 7582 7.618 5.316 8.087 -0.4538 0.2081 0.6669 253LEU HD11 7583 7.575 5.411 8.051 -0.4941 -0.1870 -0.3734 253LEU HD12 7584 7.698 5.334 8.162 -1.9134 -0.5667 2.4974 253LEU HD13 7585 7.553 5.239 8.133 -1.4003 0.0451 -0.8680 253LEU CD2 7586 7.564 5.232 7.856 0.8064 0.5033 0.5879 253LEU HD21 7587 7.517 5.133 7.871 0.8716 0.1293 -1.3454 253LEU HD22 7588 7.615 5.233 7.757 1.1483 1.0575 0.7649 253LEU HD23 7589 7.485 5.310 7.862 1.1257 0.8038 0.9210 253LEU C 7590 7.964 5.391 7.723 0.3818 -0.4463 0.4372 253LEU O 7591 7.935 5.407 7.602 0.1396 -0.1784 0.0655 254VAL N 7592 8.057 5.471 7.780 0.2898 0.1560 0.5596 254VAL HN 7593 8.075 5.461 7.877 1.1665 -0.5822 0.3352 254VAL CA 7594 8.135 5.568 7.704 -0.3656 0.1914 -1.0106 254VAL HA 7595 8.065 5.633 7.652 -1.2665 -0.3135 -0.4524 254VAL CB 7596 8.229 5.644 7.804 -0.3438 -0.0197 -0.8221 254VAL HB 7597 8.275 5.565 7.867 1.6423 2.0212 0.3994 254VAL CG1 7598 8.340 5.714 7.730 -0.4136 0.3036 0.3920 254VAL HG11 7599 8.324 5.764 7.632 0.3164 1.4216 0.8308 254VAL HG12 7600 8.410 5.635 7.694 -3.1361 -1.6893 -0.9129 254VAL HG13 7601 8.402 5.781 7.793 1.6339 -0.1220 -1.0353 254VAL CG2 7602 8.157 5.741 7.891 0.2725 0.1877 -0.2649 254VAL HG21 7603 8.083 5.803 7.835 1.1654 0.5811 -1.0267 254VAL HG22 7604 8.237 5.807 7.929 0.6751 -0.4179 -0.0385 254VAL HG23 7605 8.104 5.684 7.971 0.6219 0.3087 0.0550 254VAL C 7606 8.213 5.496 7.593 0.0344 -0.1969 -0.2404 254VAL O 7607 8.214 5.544 7.483 -0.0401 -0.2877 -0.5047 255VAL N 7608 8.284 5.386 7.626 -0.9524 0.2922 -0.1231 255VAL HN 7609 8.287 5.348 7.718 -2.1439 0.6648 0.0854 255VAL CA 7610 8.366 5.314 7.521 -0.1722 -0.4235 -0.1361 255VAL HA 7611 8.428 5.393 7.483 0.4572 -0.3841 0.9273 255VAL CB 7612 8.452 5.199 7.591 -0.5540 0.3948 -0.1540 255VAL HB 7613 8.380 5.158 7.665 -0.6727 1.3869 0.2961 255VAL CG1 7614 8.487 5.089 7.490 0.4451 0.3869 -0.2814 255VAL HG11 7615 8.511 5.125 7.388 1.2594 0.9239 0.0959 255VAL HG12 7616 8.407 5.012 7.482 1.9283 -1.2732 0.1964 255VAL HG13 7617 8.586 5.049 7.521 0.6331 -0.4236 -1.7955 255VAL CG2 7618 8.568 5.255 7.680 -0.1995 -0.4322 0.3497 255VAL HG21 7619 8.551 5.362 7.704 0.7081 0.2753 -1.8966 255VAL HG22 7620 8.653 5.275 7.612 -1.8482 2.2134 -1.1160 255VAL HG23 7621 8.600 5.189 7.763 -0.8016 1.5220 2.2253 255VAL C 7622 8.281 5.255 7.405 -1.1286 -0.0799 -0.2090 255VAL O 7623 8.309 5.261 7.284 -0.4791 -0.4522 0.1943 256THR N 7624 8.166 5.191 7.441 0.4500 0.0619 -0.2908 256THR HN 7625 8.141 5.192 7.537 0.6537 0.7445 -0.2402 256THR CA 7626 8.080 5.131 7.345 0.3601 -0.8359 0.0392 256THR HA 7627 8.128 5.051 7.290 1.2306 -1.9275 2.2815 256THR CB 7628 7.972 5.059 7.415 0.0275 0.5996 -0.1095 256THR HB 7629 7.914 5.129 7.478 0.1058 1.2555 -0.7503 256THR OG1 7630 8.028 4.965 7.505 0.4857 0.2709 0.1155 256THR HG1 7631 8.066 5.016 7.577 -1.9475 1.3952 0.7268 256THR CG2 7632 7.878 4.982 7.325 0.0497 0.5167 0.3561 256THR HG21 7633 7.801 4.925 7.382 -0.5413 -1.7799 -2.4926 256THR HG22 7634 7.917 4.922 7.240 -0.6066 -0.2013 0.5489 256THR HG23 7635 7.815 5.057 7.272 1.3623 1.4318 0.0283 256THR C 7636 8.013 5.235 7.254 0.0552 0.1268 -0.0214 256THR O 7637 7.993 5.212 7.136 0.0704 -0.1216 -0.5115 257PHE N 7638 7.984 5.353 7.313 0.3285 -0.4551 0.0531 257PHE HN 7639 8.007 5.376 7.408 -2.6669 1.7133 0.3944 257PHE CA 7640 7.929 5.463 7.240 -0.3386 -0.4728 -0.7349 257PHE HA 7641 7.845 5.422 7.185 -3.3433 0.5494 2.6525 257PHE CB 7642 7.863 5.571 7.332 0.0941 0.2262 -0.4598 257PHE HB1 7643 7.941 5.600 7.406 0.3903 0.9835 -1.0632 257PHE HB2 7644 7.787 5.529 7.402 2.0468 -1.1749 0.9487 257PHE CG 7645 7.802 5.693 7.265 0.1236 -0.0191 -0.1393 257PHE CD1 7646 7.873 5.809 7.257 -0.3858 -1.2667 0.5702 257PHE HD1 7647 7.978 5.808 7.284 0.1962 1.0283 -1.1889 257PHE CE1 7648 7.813 5.929 7.216 0.2372 0.5038 -0.0171 257PHE HE1 7649 7.876 6.017 7.213 1.3719 -0.3256 -1.3874 257PHE CZ 7650 7.677 5.935 7.186 0.2611 0.1701 -0.0573 257PHE HZ 7651 7.630 6.019 7.137 1.5412 0.0683 -1.5375 257PHE CD2 7652 7.665 5.700 7.241 0.5739 0.0459 0.2783 257PHE HD2 7653 7.602 5.615 7.262 -0.7756 1.2512 1.3076 257PHE CE2 7654 7.603 5.819 7.193 -0.2574 -0.1620 -0.3088 257PHE HE2 7655 7.496 5.824 7.186 -0.5584 0.8211 3.2373 257PHE C 7656 8.027 5.531 7.138 -0.2959 0.3351 0.0898 257PHE O 7657 7.991 5.577 7.025 -0.6888 -0.1748 -0.1852 258ALA N 7658 8.155 5.537 7.176 -0.1077 0.0627 -0.5778 258ALA HN 7659 8.184 5.498 7.263 0.5798 -2.3001 -1.7695 258ALA CA 7660 8.263 5.577 7.090 0.0381 -0.2308 -0.6058 258ALA HA 7661 8.236 5.668 7.038 -1.8477 -1.2426 -1.5187 258ALA CB 7662 8.390 5.582 7.189 -0.0383 0.1388 0.0236 258ALA HB1 7663 8.388 5.664 7.263 0.1600 -0.6043 0.8764 258ALA HB2 7664 8.487 5.598 7.137 0.7702 -1.8211 0.7957 258ALA HB3 7665 8.393 5.478 7.229 -2.3637 0.6697 1.7745 258ALA C 7666 8.291 5.490 6.975 0.2360 0.2698 -0.4473 258ALA O 7667 8.292 5.534 6.862 0.6442 0.2037 0.4356 259LEU N 7668 8.297 5.360 7.002 0.5090 0.8951 0.5487 259LEU HN 7669 8.279 5.328 7.094 -0.1670 -0.0022 0.1245 259LEU CA 7670 8.312 5.250 6.906 0.5731 -0.1303 0.4178 259LEU HA 7671 8.404 5.263 6.851 1.4177 0.5446 1.9057 259LEU CB 7672 8.331 5.108 6.977 0.3824 0.7289 0.3286 259LEU HB1 7673 8.289 5.032 6.907 -2.0717 1.3388 1.0561 259LEU HB2 7674 8.272 5.097 7.070 1.3518 0.3441 0.9182 259LEU CG 7675 8.478 5.070 6.999 0.1366 -0.3049 0.5866 259LEU HG 7676 8.517 5.042 6.899 -1.1820 -0.3694 0.0700 259LEU CD1 7677 8.569 5.181 7.043 0.1058 -0.5059 0.4024 259LEU HD11 7678 8.678 5.163 7.054 0.4998 0.3084 -1.6349 259LEU HD12 7679 8.531 5.224 7.139 0.5018 0.8825 -0.0379 259LEU HD13 7680 8.575 5.259 6.964 0.5581 -1.0787 -0.1302 259LEU CD2 7681 8.486 4.955 7.103 0.1710 0.3206 0.6898 259LEU HD21 7682 8.446 4.987 7.202 -0.6386 1.4661 0.0153 259LEU HD22 7683 8.589 4.918 7.120 0.4347 0.5634 -0.3144 259LEU HD23 7684 8.420 4.872 7.069 0.5031 -0.0736 0.9905 259LEU C 7685 8.196 5.246 6.801 0.2357 0.3404 -0.3565 259LEU O 7686 8.224 5.233 6.683 0.2197 -0.3949 -0.4587 260CYS N 7687 8.071 5.255 6.850 -0.5400 0.1648 -0.4015 260CYS HN 7688 8.042 5.256 6.945 -1.1858 -2.5830 -0.4899 260CYS CA 7689 7.950 5.284 6.765 -0.0171 0.7244 -0.5165 260CYS HA 7690 7.922 5.197 6.709 -1.4635 0.9263 -0.1397 260CYS CB 7691 7.820 5.308 6.859 0.0642 0.7095 0.8620 260CYS HB1 7692 7.736 5.344 6.795 0.6501 -0.9345 -0.9331 260CYS HB2 7693 7.844 5.376 6.943 -0.2476 -0.0051 1.5352 260CYS SG 7694 7.761 5.149 6.931 0.3854 0.2579 -0.3775 260CYS HG1 7695 7.855 5.138 7.023 2.1932 3.5336 -1.6435 260CYS C 7696 7.962 5.401 6.666 -0.3936 -0.8895 0.4766 260CYS O 7697 7.953 5.380 6.545 -0.2085 0.0328 0.1505 261TRP N 7698 7.979 5.528 6.722 0.1450 0.3978 -0.3611 261TRP HN 7699 7.977 5.546 6.820 1.9770 -0.5620 -0.0921 261TRP CA 7700 7.971 5.648 6.643 0.1938 0.1509 0.3624 261TRP HA 7701 7.908 5.630 6.557 1.4952 -0.3904 -0.5166 261TRP CB 7702 7.910 5.764 6.728 0.1392 -0.2099 -0.5432 261TRP HB1 7703 7.943 5.864 6.694 1.5568 0.0419 1.3505 261TRP HB2 7704 7.956 5.758 6.830 -0.0684 0.2552 -0.4214 261TRP CG 7705 7.766 5.751 6.742 0.6230 0.2136 0.3620 261TRP CD1 7706 7.687 5.700 6.841 0.4021 -0.7441 -0.2385 261TRP HD1 7707 7.721 5.662 6.936 0.2165 -0.7489 -0.1741 261TRP NE1 7708 7.554 5.708 6.807 0.7198 -0.1281 0.3972 261TRP HE1 7709 7.468 5.687 6.849 -0.1493 0.2937 -1.0674 261TRP CE2 7710 7.539 5.774 6.686 -0.9538 0.2079 0.0890 261TRP CD2 7711 7.670 5.809 6.642 -0.0033 -0.1363 -0.2273 261TRP CE3 7712 7.685 5.864 6.513 0.1569 -0.0882 0.1187 261TRP HE3 7713 7.780 5.883 6.466 0.0727 0.3223 0.1072 261TRP CZ3 7714 7.575 5.897 6.434 -0.1128 -0.0354 0.7912 261TRP HZ3 7715 7.590 5.942 6.337 2.7526 -3.4486 -0.5826 261TRP CZ2 7716 7.431 5.807 6.614 0.5609 0.1400 0.1069 261TRP HZ2 7717 7.332 5.789 6.652 0.1825 -0.6731 -1.1750 261TRP CH2 7718 7.446 5.871 6.488 0.0758 -0.2004 0.4808 261TRP HH2 7719 7.353 5.894 6.439 -0.9379 -1.2641 1.8116 261TRP C 7720 8.099 5.703 6.578 -0.4441 0.0903 -0.4786 261TRP O 7721 8.095 5.782 6.484 0.0835 0.0445 0.3025 262MET N 7722 8.213 5.642 6.621 -0.5144 -0.7370 0.7871 262MET HN 7723 8.222 5.588 6.705 1.8079 -1.4560 0.1432 262MET CA 7724 8.337 5.672 6.555 0.2767 0.1964 0.2276 262MET HA 7725 8.340 5.780 6.552 -2.0733 0.2949 0.1808 262MET CB 7726 8.463 5.617 6.643 0.6624 -0.0893 0.1797 262MET HB1 7727 8.434 5.517 6.681 -0.5842 0.3987 0.5484 262MET HB2 7728 8.460 5.690 6.726 -1.0131 -0.1429 0.2008 262MET CG 7729 8.598 5.611 6.567 -0.2261 -0.2773 0.1089 262MET HG1 7730 8.585 5.536 6.486 -1.2276 0.8160 -0.7713 262MET HG2 7731 8.674 5.566 6.635 -0.2726 -0.1451 0.2484 262MET SD 7732 8.653 5.771 6.505 -0.1663 -0.0929 -0.3849 262MET CE 7733 8.810 5.699 6.446 -0.0802 0.2645 -0.4205 262MET HE1 7734 8.782 5.607 6.390 -0.8745 0.4139 -0.2785 262MET HE2 7735 8.873 5.654 6.527 -0.4335 -0.1922 -0.3972 262MET HE3 7736 8.865 5.773 6.385 -0.8257 1.4717 0.3506 262MET C 7737 8.342 5.634 6.402 0.1339 -0.3182 0.3867 262MET O 7738 8.398 5.716 6.331 0.0253 -0.0241 0.3295 263PRO N 7739 8.294 5.527 6.346 -0.6741 0.5058 0.4947 263PRO CD 7740 8.270 5.399 6.414 0.0663 -0.3171 -0.1584 263PRO HD1 7741 8.213 5.410 6.509 0.5865 1.6642 -0.0347 263PRO HD2 7742 8.368 5.350 6.434 -0.1492 -0.9769 -0.6624 263PRO CA 7743 8.311 5.503 6.204 -0.1453 0.4090 0.0267 263PRO HA 7744 8.412 5.509 6.166 0.5756 -2.6188 1.1894 263PRO CB 7745 8.261 5.356 6.175 1.1436 0.2108 0.1097 263PRO HB1 7746 8.352 5.293 6.164 0.4856 -1.4944 3.2029 263PRO HB2 7747 8.192 5.339 6.090 0.5345 -1.5854 0.9100 263PRO CG 7748 8.192 5.308 6.307 0.2400 -0.6268 -0.5630 263PRO HG1 7749 8.083 5.329 6.305 0.0506 -1.4532 -2.9802 263PRO HG2 7750 8.193 5.198 6.322 -0.5090 -0.2855 2.5215 263PRO C 7751 8.228 5.596 6.125 -0.0666 -0.2388 -0.1737 263PRO O 7752 8.271 5.634 6.021 -0.0273 -0.0371 -0.2191 264TYR N 7753 8.102 5.627 6.170 0.3165 0.3029 -0.5300 264TYR HN 7754 8.066 5.587 6.254 -3.0863 -0.7101 -2.2452 264TYR CA 7755 8.027 5.743 6.107 -0.0853 0.2732 0.2172 264TYR HA 7756 8.005 5.717 6.005 -0.3800 0.4028 0.2480 264TYR CB 7757 7.900 5.752 6.184 -0.6875 -0.2912 0.3136 264TYR HB1 7758 7.927 5.783 6.288 1.8789 -1.9182 0.2127 264TYR HB2 7759 7.849 5.654 6.189 -1.1610 -0.1179 -0.9447 264TYR CG 7760 7.801 5.857 6.133 -0.2536 0.1724 -1.0277 264TYR CD1 7761 7.818 5.997 6.140 -0.0883 -0.3489 0.7059 264TYR HD1 7762 7.902 6.047 6.187 -0.6224 1.0765 0.1954 264TYR CE1 7763 7.719 6.083 6.085 -0.4723 0.0166 -0.0522 264TYR HE1 7764 7.739 6.189 6.087 -0.0655 -0.0363 -0.8717 264TYR CZ 7765 7.608 6.034 6.031 0.5378 -0.1168 -0.2741 264TYR OH 7766 7.507 6.122 5.995 0.0656 -0.5354 0.3059 264TYR HH 7767 7.546 6.200 5.956 -1.0000 0.8586 1.8947 264TYR CD2 7768 7.681 5.808 6.074 0.0414 -0.2162 -0.1807 264TYR HD2 7769 7.669 5.701 6.085 -0.3115 -0.1160 0.4130 264TYR CE2 7770 7.585 5.894 6.030 0.7725 -0.1307 0.5356 264TYR HE2 7771 7.489 5.852 6.004 0.3816 2.2230 -2.2496 264TYR C 7772 8.109 5.875 6.094 -0.0512 -0.2449 -0.1219 264TYR O 7773 8.140 5.923 5.985 0.3363 -0.6657 -0.1686 265HSD N 7774 8.156 5.922 6.209 0.3540 -0.2108 0.1973 265HSD HN 7775 8.118 5.877 6.290 -2.1199 1.4841 0.0793 265HSD CA 7776 8.250 6.039 6.211 -0.9047 1.0356 -0.4248 265HSD HA 7777 8.201 6.122 6.162 1.4058 1.9292 -1.3198 265HSD CB 7778 8.280 6.083 6.359 0.1178 0.1113 0.7886 265HSD HB1 7779 8.348 6.171 6.352 1.3286 -0.6374 2.4735 265HSD HB2 7780 8.323 5.997 6.415 0.6272 0.1579 0.4832 265HSD ND1 7781 8.062 6.066 6.492 -0.2664 -0.0315 -0.1126 265HSD HD1 7782 8.088 5.973 6.520 0.1579 -0.5259 -1.9716 265HSD CG 7783 8.148 6.136 6.412 0.2026 0.3217 -0.4803 265HSD CE1 7784 7.951 6.139 6.514 0.0777 -0.4269 0.1285 265HSD HE1 7785 7.870 6.100 6.577 -1.2153 0.8288 -0.6949 265HSD NE2 7786 7.969 6.266 6.464 -0.7459 -0.3609 -0.7448 265HSD CD2 7787 8.091 6.257 6.399 -0.1484 0.4457 -0.1196 265HSD HD2 7788 8.140 6.346 6.363 1.9240 0.5647 2.6636 265HSD C 7789 8.384 6.031 6.130 0.2672 -0.2487 -0.5878 265HSD O 7790 8.419 6.124 6.054 -0.3582 0.2772 0.1362 266LEU N 7791 8.465 5.930 6.153 0.1990 0.4603 0.1894 266LEU HN 7792 8.436 5.854 6.211 0.0362 1.3134 1.2432 266LEU CA 7793 8.583 5.900 6.065 0.5176 0.0731 0.1999 266LEU HA 7794 8.660 5.972 6.090 0.3953 0.4922 -0.5914 266LEU CB 7795 8.629 5.767 6.118 -0.6442 -0.3067 0.4097 266LEU HB1 7796 8.550 5.689 6.111 -0.5771 -0.5049 1.6248 266LEU HB2 7797 8.661 5.783 6.223 1.3490 1.2404 -0.3517 266LEU CG 7798 8.755 5.704 6.043 0.6064 -0.6824 0.4195 266LEU HG 7799 8.718 5.691 5.939 -1.5815 2.9300 0.5545 266LEU CD1 7800 8.878 5.796 6.040 -0.2615 -0.3675 0.5023 266LEU HD11 7801 8.890 5.827 6.146 0.6529 -0.0975 0.3318 266LEU HD12 7802 8.862 5.885 5.977 0.2499 0.1305 1.0555 266LEU HD13 7803 8.972 5.747 6.005 -0.1806 -0.1804 0.4578 266LEU CD2 7804 8.779 5.568 6.099 0.1234 -0.3596 0.2511 266LEU HD21 7805 8.683 5.522 6.129 -0.6629 1.4583 0.6718 266LEU HD22 7806 8.848 5.570 6.185 -0.9115 -1.1257 1.1242 266LEU HD23 7807 8.808 5.497 6.018 -2.2926 -2.9235 1.4743 266LEU C 7808 8.567 5.904 5.914 0.0865 -0.5188 -0.0792 266LEU O 7809 8.625 5.989 5.848 0.1360 -0.1699 0.1990 267VAL N 7810 8.481 5.818 5.850 -0.3393 -0.4774 -0.0771 267VAL HN 7811 8.425 5.755 5.903 -0.1995 1.6204 2.7947 267VAL CA 7812 8.457 5.811 5.714 0.3029 -0.2438 -0.7998 267VAL HA 7813 8.545 5.777 5.660 0.2714 -0.7737 -0.5233 267VAL CB 7814 8.354 5.701 5.691 -0.6295 0.4122 0.2862 267VAL HB 7815 8.277 5.707 5.770 0.8570 -1.0279 1.9167 267VAL CG1 7816 8.276 5.705 5.557 0.1070 -0.4347 -0.0741 267VAL HG11 7817 8.209 5.617 5.548 0.0572 -0.2785 -1.4876 267VAL HG12 7818 8.341 5.698 5.467 -0.3623 -2.4406 -0.3119 267VAL HG13 7819 8.206 5.791 5.552 1.6212 0.8428 -0.1594 267VAL CG2 7820 8.420 5.570 5.711 0.0284 0.2536 -0.0321 267VAL HG21 7821 8.493 5.559 5.628 -1.0728 -0.9709 -0.8807 267VAL HG22 7822 8.352 5.483 5.699 3.3734 -2.1467 -4.8249 267VAL HG23 7823 8.476 5.552 5.805 1.2933 -2.6603 -1.2398 267VAL C 7824 8.398 5.942 5.653 -0.4932 0.0122 -0.6146 267VAL O 7825 8.436 5.984 5.544 -0.2845 0.4290 0.1113 268LYS N 7826 8.312 6.012 5.724 0.3524 0.6379 -0.0403 268LYS HN 7827 8.296 5.974 5.815 4.2492 -1.1062 0.1276 268LYS CA 7828 8.266 6.149 5.692 -0.0363 0.1862 -0.5850 268LYS HA 7829 8.226 6.140 5.592 -3.1468 -2.3572 0.7045 268LYS CB 7830 8.158 6.185 5.797 0.0080 -0.3548 -0.1042 268LYS HB1 7831 8.211 6.152 5.889 0.1933 -0.2820 -0.1864 268LYS HB2 7832 8.071 6.116 5.790 -0.7746 0.0082 3.8488 268LYS CG 7833 8.099 6.329 5.802 -0.8661 -0.5722 -0.6689 268LYS HG1 7834 8.079 6.364 5.698 0.8165 1.1783 -0.4710 268LYS HG2 7835 8.178 6.396 5.843 -2.7590 -0.8003 3.9508 268LYS CD 7836 7.981 6.357 5.898 0.2031 1.1540 -0.1062 268LYS HD1 7837 8.019 6.344 6.001 -2.4363 -1.4981 0.6613 268LYS HD2 7838 7.901 6.282 5.884 1.6313 -0.4999 0.3547 268LYS CE 7839 7.922 6.497 5.882 -0.1090 0.8163 -0.8419 268LYS HE1 7840 7.875 6.505 5.782 -1.5301 -0.0125 -0.2684 268LYS HE2 7841 7.997 6.573 5.914 0.0562 0.5296 -0.5393 268LYS NZ 7842 7.806 6.513 5.975 0.2521 0.3895 -0.1046 268LYS HZ1 7843 7.727 6.448 5.955 -0.4406 0.6172 1.6870 268LYS HZ2 7844 7.770 6.610 5.964 1.1555 0.8951 1.1848 268LYS HZ3 7845 7.840 6.503 6.072 0.2150 -0.0809 -0.1403 268LYS C 7846 8.372 6.255 5.703 -0.3465 0.3247 -0.0035 268LYS O 7847 8.395 6.330 5.607 -0.3920 0.4823 0.4275 269THR N 7848 8.460 6.255 5.807 0.5410 0.8292 0.0419 269THR HN 7849 8.451 6.191 5.882 -3.9312 0.2758 -0.6657 269THR CA 7850 8.574 6.343 5.813 0.3226 0.1998 0.0351 269THR HA 7851 8.547 6.447 5.807 -3.2965 -0.5257 1.4352 269THR CB 7852 8.656 6.339 5.946 -0.5741 -0.3201 -0.1615 269THR HB 7853 8.698 6.237 5.957 -1.9284 -0.6708 2.3467 269THR OG1 7854 8.573 6.365 6.052 0.1711 -0.1149 -1.2089 269THR HG1 7855 8.512 6.291 6.054 0.7562 -0.6970 2.6525 269THR CG2 7856 8.778 6.444 5.950 -0.5274 -0.1010 -0.2015 269THR HG21 7857 8.751 6.551 5.942 -1.1692 -0.2271 0.1553 269THR HG22 7858 8.853 6.421 5.871 -0.0565 2.7482 -0.6846 269THR HG23 7859 8.841 6.441 6.041 1.3390 2.7236 -1.2740 269THR C 7860 8.672 6.323 5.695 -0.9679 -0.7188 -0.8330 269THR O 7861 8.714 6.415 5.625 0.3892 0.2958 -0.3200 270LEU N 7862 8.714 6.198 5.670 -0.1278 0.8445 0.0772 270LEU HN 7863 8.676 6.118 5.715 -1.1602 1.3975 0.2054 270LEU CA 7864 8.821 6.168 5.571 1.0835 -0.4109 -0.6237 270LEU HA 7865 8.899 6.242 5.584 0.4982 0.2259 -0.6879 270LEU CB 7866 8.869 6.021 5.578 -0.2150 -0.1631 -0.4598 270LEU HB1 7867 8.940 6.002 5.495 0.2484 -1.3898 0.1858 270LEU HB2 7868 8.784 5.952 5.558 -1.7898 1.4370 0.4300 270LEU CG 7869 8.946 5.969 5.702 0.3846 -1.1093 -0.3746 270LEU HG 7870 8.898 6.005 5.796 -0.6740 -0.8810 -0.9780 270LEU CD1 7871 8.959 5.813 5.699 0.4913 -0.3233 0.1856 270LEU HD11 7872 9.023 5.777 5.782 0.3735 -0.9136 0.0247 270LEU HD12 7873 9.008 5.792 5.602 0.7450 -0.3500 0.3210 270LEU HD13 7874 8.860 5.763 5.702 1.5494 -2.4639 1.9794 270LEU CD2 7875 9.091 6.025 5.697 -0.5930 0.5093 0.0427 270LEU HD21 7876 9.144 5.998 5.603 1.1839 -1.8492 1.6370 270LEU HD22 7877 9.146 5.986 5.784 -1.6457 1.8298 1.3508 270LEU HD23 7878 9.084 6.135 5.711 2.5088 0.8669 -0.6004 270LEU C 7879 8.771 6.200 5.427 0.0895 0.4016 -0.1856 270LEU O 7880 8.838 6.252 5.341 0.0165 -0.8113 -0.2055 271TYR N 7881 8.646 6.162 5.406 -0.4812 0.0511 -0.1869 271TYR HN 7882 8.590 6.110 5.470 -0.1335 -1.6778 -1.2342 271TYR CA 7883 8.576 6.192 5.280 -1.0750 0.3001 0.0423 271TYR HA 7884 8.632 6.147 5.199 -1.0532 -1.3130 0.8946 271TYR CB 7885 8.434 6.133 5.284 -0.5981 -0.1611 -1.0792 271TYR HB1 7886 8.371 6.174 5.365 0.8569 0.8190 -0.4158 271TYR HB2 7887 8.437 6.023 5.299 -0.1535 0.1641 1.6541 271TYR CG 7888 8.356 6.155 5.155 0.7545 -0.5672 -0.1109 271TYR CD1 7889 8.243 6.230 5.156 -0.7233 0.1116 -0.0822 271TYR HD1 7890 8.226 6.285 5.248 1.4179 -0.2190 0.5688 271TYR CE1 7891 8.159 6.233 5.041 -0.4134 0.2916 0.0357 271TYR HE1 7892 8.069 6.293 5.044 0.2929 1.6206 -2.4876 271TYR CZ 7893 8.191 6.158 4.930 -0.1210 0.1936 -0.3244 271TYR OH 7894 8.109 6.155 4.809 -0.4219 -0.0637 -0.0582 271TYR HH 7895 8.068 6.240 4.796 -2.0086 -1.0162 -1.7154 271TYR CD2 7896 8.393 6.075 5.042 1.0348 0.0341 -0.3547 271TYR HD2 7897 8.480 6.012 5.048 1.1270 0.0209 -1.5487 271TYR CE2 7898 8.306 6.077 4.930 -0.2120 0.5803 -0.7120 271TYR HE2 7899 8.332 6.010 4.849 -2.6916 -0.9567 -0.3149 271TYR C 7900 8.571 6.343 5.251 -0.0559 -0.1217 -0.7263 271TYR O 7901 8.598 6.387 5.143 -0.3349 0.0046 0.5682 272MET N 7902 8.523 6.420 5.354 0.1624 -0.5007 -0.1707 272MET HN 7903 8.488 6.374 5.435 -2.8179 2.5476 0.4937 272MET CA 7904 8.512 6.567 5.351 -0.3527 0.2993 -0.4248 272MET HA 7905 8.467 6.593 5.256 2.1664 -1.3467 -2.1761 272MET CB 7906 8.415 6.622 5.456 0.0570 0.1465 -0.6224 272MET HB1 7907 8.405 6.732 5.462 -2.1103 -0.0926 2.2353 272MET HB2 7908 8.453 6.578 5.550 0.8657 3.2202 0.6110 272MET CG 7909 8.269 6.569 5.435 -0.0226 0.3647 0.5476 272MET HG1 7910 8.214 6.602 5.526 -0.3902 2.6222 -0.4319 272MET HG2 7911 8.267 6.458 5.435 2.6609 0.2522 -0.0855 272MET SD 7912 8.184 6.630 5.293 0.2948 0.0419 -0.1187 272MET CE 7913 8.043 6.520 5.331 -0.7917 0.2918 0.0730 272MET HE1 7914 7.982 6.557 5.416 -3.7059 -0.6663 -1.4716 272MET HE2 7915 8.080 6.417 5.349 1.7930 1.3000 0.9971 272MET HE3 7916 7.972 6.524 5.246 0.3410 0.3671 -0.8888 272MET C 7917 8.645 6.646 5.346 0.1140 0.3822 0.0006 272MET O 7918 8.651 6.741 5.264 -0.0425 0.0602 0.0249 273LEU N 7919 8.751 6.611 5.427 0.0403 -0.0857 0.0134 273LEU HN 7920 8.730 6.539 5.492 -0.6398 0.3234 0.2444 273LEU CA 7921 8.881 6.670 5.419 0.7184 0.0039 -0.4689 273LEU HA 7922 8.861 6.773 5.394 2.2142 0.9262 1.8232 273LEU CB 7923 8.963 6.660 5.552 0.8213 -0.5585 0.2622 273LEU HB1 7924 9.060 6.714 5.540 0.2457 0.6252 0.7015 273LEU HB2 7925 8.996 6.556 5.570 -2.7036 -1.3077 3.4918 273LEU CG 7926 8.902 6.707 5.685 -0.1068 -0.0803 0.6584 273LEU HG 7927 8.827 6.628 5.708 1.6474 -1.9902 0.1088 273LEU CD1 7928 9.005 6.686 5.798 0.1446 0.1056 0.4139 273LEU HD11 7929 9.097 6.742 5.772 0.5730 -0.6662 0.2400 273LEU HD12 7930 9.030 6.578 5.795 -0.9932 -0.2223 1.6537 273LEU HD13 7931 8.970 6.713 5.900 0.2058 -0.3221 0.5521 273LEU CD2 7932 8.840 6.846 5.681 -0.0181 0.7619 0.3943 273LEU HD21 7933 8.912 6.909 5.625 2.3375 -2.6309 -0.7269 273LEU HD22 7934 8.824 6.898 5.777 1.6714 1.4292 0.3485 273LEU HD23 7935 8.747 6.852 5.620 0.8838 -0.0759 -1.1447 273LEU C 7936 8.952 6.623 5.297 -0.7386 -0.1895 -0.5030 273LEU O 7937 9.020 6.705 5.235 0.9347 0.0178 0.2211 274GLY N 7938 8.922 6.498 5.255 -0.1424 -0.2217 0.8241 274GLY HN 7939 8.869 6.433 5.308 1.1776 -0.5879 1.7560 274GLY CA 7940 8.983 6.441 5.133 0.8362 -0.2262 0.3862 274GLY HA1 7941 8.956 6.337 5.129 -0.9754 0.1571 1.8122 274GLY HA2 7942 9.090 6.460 5.138 0.2959 3.6898 -0.0950 274GLY C 7943 8.944 6.506 5.002 -0.1044 0.1168 -0.5341 274GLY O 7944 9.026 6.539 4.915 0.3928 0.1859 0.1015 275SER N 7945 8.810 6.547 4.993 -0.1132 -0.2012 0.0517 275SER HN 7946 8.746 6.534 5.068 0.2264 0.4155 0.4522 275SER CA 7947 8.763 6.593 4.865 0.2454 -0.6990 -0.1795 275SER HA 7948 8.790 6.527 4.784 2.4549 -0.4198 0.2491 275SER CB 7949 8.607 6.618 4.868 -0.1913 -0.4095 -0.5247 275SER HB1 7950 8.558 6.519 4.876 -1.5955 0.1856 -1.3119 275SER HB2 7951 8.569 6.659 4.772 -0.6192 0.7569 0.1238 275SER OG 7952 8.566 6.706 4.978 -0.0428 1.0069 0.1942 275SER HG1 7953 8.570 6.651 5.057 -1.0720 1.4969 0.6058 275SER C 7954 8.829 6.727 4.824 -0.4479 -0.2376 0.6597 275SER O 7955 8.836 6.756 4.704 0.1018 -0.1845 0.0538 276LEU N 7956 8.876 6.810 4.918 0.2792 0.0927 0.1105 276LEU HN 7957 8.874 6.780 5.013 1.7711 1.4274 0.6216 276LEU CA 7958 8.945 6.924 4.884 -0.3240 -0.2084 -0.6220 276LEU HA 7959 8.918 6.962 4.786 2.2275 1.4944 -0.7701 276LEU CB 7960 8.915 7.046 4.977 -0.1590 0.2250 0.1935 276LEU HB1 7961 8.963 7.141 4.944 -1.0550 0.3155 -0.9155 276LEU HB2 7962 8.952 7.039 5.081 1.8829 -0.2695 -0.5235 276LEU CG 7963 8.756 7.068 4.989 -0.4051 -0.8746 -0.1057 276LEU HG 7964 8.716 6.970 5.022 -2.8940 -0.1605 -0.8260 276LEU CD1 7965 8.736 7.170 5.102 0.0373 -0.0603 0.6441 276LEU HD11 7966 8.787 7.268 5.085 0.6544 -0.7079 -1.4434 276LEU HD12 7967 8.769 7.127 5.200 0.4107 -2.1561 -0.3480 276LEU HD13 7968 8.627 7.185 5.110 -0.2262 -1.5651 0.0977 276LEU CD2 7969 8.689 7.105 4.858 0.1801 0.3383 0.4476 276LEU HD21 7970 8.597 7.168 4.868 0.1941 0.9786 -2.4735 276LEU HD22 7971 8.676 7.010 4.801 -0.4291 0.4337 0.4146 276LEU HD23 7972 8.752 7.176 4.801 0.0724 -1.9285 -2.7959 276LEU C 7973 9.098 6.900 4.876 0.0038 0.1828 -0.6809 276LEU O 7974 9.169 6.990 4.827 -0.4613 -0.2438 -0.1786 277LEU N 7975 9.156 6.787 4.912 0.6972 -0.4845 0.0279 277LEU HN 7976 9.104 6.716 4.960 -0.8106 -1.0901 -2.3559 277LEU CA 7977 9.298 6.752 4.910 0.6506 0.0788 0.0212 277LEU HA 7978 9.364 6.838 4.912 1.1537 -0.2872 2.6229 277LEU CB 7979 9.337 6.645 5.019 -0.1405 -0.0222 -0.2691 277LEU HB1 7980 9.432 6.595 4.993 -1.2433 -1.8579 -0.9650 277LEU HB2 7981 9.256 6.569 5.012 0.8310 -1.0356 -0.6668 277LEU CG 7982 9.357 6.712 5.156 0.4610 -0.3279 -0.0189 277LEU HG 7983 9.272 6.783 5.167 -0.7973 -1.5582 -1.4483 277LEU CD1 7984 9.351 6.608 5.267 0.1246 0.6747 -0.4304 277LEU HD11 7985 9.245 6.579 5.286 0.6308 -1.0536 -0.1166 277LEU HD12 7986 9.394 6.652 5.360 1.6196 -1.2953 -0.1421 277LEU HD13 7987 9.407 6.516 5.243 -0.7200 0.3381 -1.1857 277LEU CD2 7988 9.493 6.793 5.156 0.3865 0.4415 -0.0209 277LEU HD21 7989 9.575 6.718 5.158 -0.8239 -0.9711 -0.7862 277LEU HD22 7990 9.496 6.844 5.254 -1.3600 -0.0145 0.3061 277LEU HD23 7991 9.500 6.872 5.078 0.9597 1.9662 1.5216 277LEU C 7992 9.324 6.688 4.772 0.2191 0.2596 -0.1112 277LEU O 7993 9.439 6.684 4.727 0.3145 -0.0956 0.3853 278HSD N 7994 9.218 6.643 4.707 -0.7285 0.1470 0.8217 278HSD HN 7995 9.126 6.656 4.742 -1.8015 0.9424 -1.9830 278HSD CA 7996 9.222 6.578 4.575 -0.1542 -0.1571 0.2843 278HSD HA 7997 9.119 6.556 4.551 -1.1565 2.2534 1.8910 278HSD CB 7998 9.275 6.675 4.464 0.2204 -0.1934 -0.0488 278HSD HB1 7999 9.266 6.630 4.363 -1.0445 1.6792 -0.8352 278HSD HB2 8000 9.379 6.709 4.482 0.0155 0.0867 0.6120 278HSD ND1 8001 9.197 6.887 4.540 0.2738 -0.4036 -0.3275 278HSD HD1 8002 9.271 6.885 4.607 0.7346 -1.4070 -0.8509 278HSD CG 8003 9.188 6.795 4.444 1.5315 0.1834 0.5136 278HSD CE1 8004 9.104 6.984 4.521 0.4555 -0.8166 -0.2010 278HSD HE1 8005 9.093 7.061 4.598 1.9848 -0.1508 -0.6207 278HSD NE2 8006 9.039 6.966 4.404 0.1650 0.4333 0.3434 278HSD CD2 8007 9.094 6.845 4.355 -0.0195 -0.1458 0.4605 278HSD HD2 8008 9.062 6.829 4.253 0.0079 1.6691 0.1358 278HSD C 8009 9.293 6.441 4.572 -0.1198 -0.1275 0.2469 278HSD O 8010 9.393 6.416 4.509 -0.3557 0.7032 0.2979 279TRP N 8011 9.228 6.341 4.642 0.0156 -0.1311 0.0784 279TRP HN 8012 9.148 6.373 4.691 0.7452 1.1731 0.4840 279TRP CA 8013 9.266 6.203 4.640 1.3108 -0.7549 -0.5148 279TRP HA 8014 9.374 6.204 4.634 1.6105 0.6777 3.0495 279TRP CB 8015 9.218 6.133 4.772 0.0950 -0.4980 -0.2742 279TRP HB1 8016 9.227 6.022 4.771 -4.1106 -0.9886 -0.2244 279TRP HB2 8017 9.108 6.144 4.785 -0.0495 1.8644 -2.6125 279TRP CG 8018 9.287 6.184 4.900 -0.2090 0.3952 0.4923 279TRP CD1 8019 9.400 6.267 4.905 0.0376 -0.8121 -0.1021 279TRP HD1 8020 9.460 6.300 4.821 -0.5748 -0.4086 -0.3887 279TRP NE1 8021 9.426 6.296 5.040 -0.4021 0.1659 0.7348 279TRP HE1 8022 9.518 6.310 5.069 -0.2035 -1.1770 0.7940 279TRP CE2 8023 9.323 6.244 5.120 -0.1275 -0.7670 -0.1771 279TRP CD2 8024 9.238 6.170 5.032 -1.0897 -0.4087 0.3399 279TRP CE3 8025 9.125 6.106 5.081 0.4571 0.5382 0.4802 279TRP HE3 8026 9.049 6.062 5.017 -1.6299 3.7428 0.5388 279TRP CZ3 8027 9.103 6.111 5.215 -0.3607 0.1166 0.0007 279TRP HZ3 8028 9.021 6.054 5.256 -0.4754 -0.2753 -0.7523 279TRP CZ2 8029 9.302 6.254 5.254 -0.1097 -0.6114 0.4766 279TRP HZ2 8030 9.378 6.286 5.324 -2.8084 0.4004 3.1446 279TRP CH2 8031 9.188 6.178 5.303 0.0094 0.3530 -0.1033 279TRP HH2 8032 9.183 6.179 5.411 0.4665 -0.6307 -0.0564 279TRP C 8033 9.213 6.127 4.520 0.7191 -0.0052 -0.9141 279TRP O 8034 9.111 6.159 4.457 -0.3465 0.1204 -0.0790 280PRO N 8035 9.283 6.023 4.489 -0.1163 -0.1640 -0.1753 280PRO CD 8036 9.430 6.012 4.495 0.6952 0.8916 0.3933 280PRO HD1 8037 9.446 5.982 4.601 -1.2426 -0.0014 0.4689 280PRO HD2 8038 9.484 6.106 4.471 0.6638 0.2327 -2.7290 280PRO CA 8039 9.235 5.922 4.395 0.0814 0.1575 0.4493 280PRO HA 8040 9.235 5.968 4.297 0.6636 3.4332 1.8222 280PRO CB 8041 9.349 5.817 4.393 -0.0139 0.0757 0.2373 280PRO HB1 8042 9.347 5.746 4.308 -1.9337 -1.6336 1.6393 280PRO HB2 8043 9.349 5.759 4.488 -1.4634 -0.6486 -0.1802 280PRO CG 8044 9.474 5.901 4.400 0.4479 0.1236 0.3367 280PRO HG1 8045 9.564 5.850 4.440 -0.1440 -0.7707 0.5603 280PRO HG2 8046 9.497 5.936 4.297 -0.6883 -0.1091 -0.0196 280PRO C 8047 9.094 5.864 4.415 -0.3218 -0.1142 0.0352 280PRO O 8048 9.043 5.856 4.527 -0.5929 -0.0032 0.1682 281CYS N 8049 9.038 5.809 4.301 0.1125 -0.3984 -0.3317 281CYS HN 8050 9.100 5.801 4.223 0.5009 -0.8377 0.0113 281CYS CA 8051 8.901 5.760 4.286 0.0876 0.0817 0.3185 281CYS HA 8052 8.839 5.848 4.297 1.2411 0.8715 0.6867 281CYS CB 8053 8.882 5.701 4.146 1.0356 0.1448 0.1421 281CYS HB1 8054 8.887 5.590 4.152 -0.1988 0.1452 3.5638 281CYS HB2 8055 8.962 5.733 4.076 -0.2883 -0.4880 -1.7446 281CYS SG 8056 8.729 5.758 4.059 -0.4108 0.3668 0.0138 281CYS C 8057 8.853 5.652 4.386 -0.5140 0.1652 -0.2496 281CYS O 8058 8.739 5.667 4.436 0.2265 -0.2061 0.5803 282ASP N 8059 8.942 5.559 4.397 -0.1764 -0.1315 -0.7085 282ASP HN 8060 9.027 5.561 4.344 1.0893 -2.2230 1.0704 282ASP CA 8061 8.957 5.454 4.498 -1.1365 0.5412 0.0658 282ASP HA 8062 8.904 5.368 4.461 -0.9336 1.1271 -1.6948 282ASP CB 8063 9.113 5.421 4.509 0.5221 0.4084 -0.6150 282ASP HB1 8064 9.126 5.349 4.593 0.4133 -0.2030 -1.1100 282ASP HB2 8065 9.162 5.517 4.536 -0.4589 0.1940 2.3752 282ASP CG 8066 9.162 5.368 4.382 0.0486 0.7658 -0.5076 282ASP OD1 8067 9.080 5.299 4.312 -0.3629 -0.2389 -0.4290 282ASP OD2 8068 9.284 5.383 4.351 0.3919 0.0424 0.2261 282ASP C 8069 8.905 5.485 4.639 -0.1185 -0.1993 0.1568 282ASP O 8070 8.825 5.408 4.698 0.0734 -0.2989 -0.5867 283PHE N 8071 8.949 5.600 4.692 0.0809 -0.3872 -0.3888 283PHE HN 8072 9.010 5.658 4.639 2.6039 -1.8168 0.7795 283PHE CA 8073 8.922 5.659 4.822 -0.3929 0.3034 0.1791 283PHE HA 8074 8.921 5.571 4.885 -0.0326 1.2431 1.5352 283PHE CB 8075 9.031 5.764 4.863 -0.2604 -0.4428 -0.3119 283PHE HB1 8076 9.010 5.786 4.970 -3.2085 -2.1440 -0.4299 283PHE HB2 8077 9.024 5.855 4.800 1.2747 0.2139 0.4282 283PHE CG 8078 9.167 5.702 4.852 -0.1175 0.6430 0.4361 283PHE CD1 8079 9.268 5.761 4.765 -0.7592 0.3078 -0.3712 283PHE HD1 8080 9.257 5.846 4.700 -0.9685 -0.1657 -0.9705 283PHE CE1 8081 9.397 5.698 4.768 -0.1463 0.4133 -0.4741 283PHE HE1 8082 9.468 5.737 4.697 -1.8750 -0.7885 -2.9972 283PHE CZ 8083 9.435 5.593 4.850 0.5361 0.0919 0.3037 283PHE HZ 8084 9.533 5.550 4.836 -0.2678 -1.5080 -0.8117 283PHE CD2 8085 9.203 5.597 4.936 0.9899 -0.2887 -0.8435 283PHE HD2 8086 9.122 5.561 4.999 -0.1500 0.4373 -1.8365 283PHE CE2 8087 9.333 5.538 4.932 -0.1380 -0.5451 -0.0751 283PHE HE2 8088 9.357 5.452 4.992 1.7346 0.8988 1.3697 283PHE C 8089 8.789 5.721 4.826 -0.1817 -0.0246 -0.9076 283PHE O 8090 8.705 5.694 4.916 0.4437 -0.0648 0.3265 284ASP N 8091 8.755 5.810 4.731 -0.4509 0.2127 0.5140 284ASP HN 8092 8.815 5.834 4.655 -0.4831 1.1992 0.7864 284ASP CA 8093 8.623 5.869 4.717 -1.5116 0.0308 0.5060 284ASP HA 8094 8.595 5.920 4.808 -1.3758 -1.2365 1.2920 284ASP CB 8095 8.613 5.968 4.592 0.1080 0.3876 0.7615 284ASP HB1 8096 8.504 5.991 4.596 0.3574 1.6545 0.8632 284ASP HB2 8097 8.629 5.922 4.492 -0.2018 -0.6206 1.1656 284ASP CG 8098 8.695 6.090 4.608 0.0430 -0.9089 -0.4294 284ASP OD1 8099 8.703 6.175 4.520 -0.8423 0.0114 0.6398 284ASP OD2 8100 8.765 6.104 4.710 0.2509 0.2395 -0.3190 284ASP C 8101 8.505 5.767 4.709 0.5441 -0.1861 -0.2798 284ASP O 8102 8.411 5.772 4.791 -0.0343 -0.8088 0.0685 285LEU N 8103 8.515 5.674 4.610 -0.6837 -0.1160 -0.2895 285LEU HN 8104 8.596 5.687 4.552 0.9047 0.5623 1.9161 285LEU CA 8105 8.430 5.551 4.593 0.0420 -0.5305 0.5175 285LEU HA 8106 8.333 5.596 4.580 0.5130 0.5061 0.4451 285LEU CB 8107 8.486 5.477 4.472 0.5975 -0.4049 -0.4319 285LEU HB1 8108 8.592 5.451 4.493 0.2661 -1.2411 0.2178 285LEU HB2 8109 8.476 5.538 4.379 1.4183 -0.2896 -0.4499 285LEU CG 8110 8.413 5.344 4.418 0.4308 -0.4297 0.2589 285LEU HG 8111 8.428 5.329 4.309 0.8721 0.6299 0.1562 285LEU CD1 8112 8.451 5.216 4.487 0.5972 -0.6317 0.3405 285LEU HD11 8113 8.433 5.132 4.417 0.4005 1.3467 -2.1427 285LEU HD12 8114 8.397 5.210 4.584 1.1970 -0.4319 0.6899 285LEU HD13 8115 8.555 5.232 4.523 -0.1852 2.3610 1.6678 285LEU CD2 8116 8.254 5.369 4.435 0.1626 0.2273 -0.5860 285LEU HD21 8117 8.216 5.446 4.365 -0.2101 -2.7800 -3.9614 285LEU HD22 8118 8.217 5.401 4.535 0.4811 3.0238 -1.2915 285LEU HD23 8119 8.200 5.279 4.398 -0.3802 -0.3657 1.4769 285LEU C 8120 8.429 5.461 4.711 0.6150 0.0984 0.1016 285LEU O 8121 8.319 5.429 4.758 0.3496 -0.3616 1.0455 286PHE N 8122 8.542 5.418 4.777 -0.6027 0.4745 -0.5086 286PHE HN 8123 8.636 5.434 4.746 1.6347 -0.8415 4.6307 286PHE CA 8124 8.535 5.337 4.893 -0.5119 -0.0022 -0.3595 286PHE HA 8125 8.481 5.248 4.865 -1.0497 0.4045 -0.6431 286PHE CB 8126 8.674 5.303 4.951 -0.5876 -0.0273 0.2228 286PHE HB1 8127 8.719 5.395 4.994 -0.9603 -0.0251 0.6148 286PHE HB2 8128 8.744 5.270 4.871 -1.0570 0.2569 -0.3095 286PHE CG 8129 8.677 5.194 5.055 0.3585 0.6908 -0.4658 286PHE CD1 8130 8.745 5.206 5.176 -0.7978 -0.8480 0.9056 286PHE HD1 8131 8.801 5.298 5.190 -3.4552 0.8954 0.7273 286PHE CE1 8132 8.739 5.108 5.278 -0.1383 -0.0790 -0.6230 286PHE HE1 8133 8.785 5.126 5.374 -0.8134 0.2521 -0.3538 286PHE CZ 8134 8.652 4.998 5.266 -0.5259 -0.2356 0.5698 286PHE HZ 8135 8.644 4.931 5.351 0.9445 1.2707 1.9793 286PHE CD2 8136 8.594 5.073 5.037 -0.3842 -0.3119 0.7117 286PHE HD2 8137 8.553 5.053 4.939 0.4682 1.1178 0.0258 286PHE CE2 8138 8.582 4.984 5.144 -0.6363 0.1692 -0.0155 286PHE HE2 8139 8.512 4.903 5.127 -0.2812 0.1394 -1.4219 286PHE C 8140 8.460 5.398 5.015 -0.1222 -0.1404 -0.6483 286PHE O 8141 8.385 5.333 5.084 -0.1649 -0.0883 -0.5377 287LEU N 8142 8.487 5.533 5.041 0.0509 -0.4256 0.2955 287LEU HN 8143 8.564 5.575 4.995 -1.5468 3.3278 0.7022 287LEU CA 8144 8.428 5.609 5.148 0.6115 -0.3853 0.0042 287LEU HA 8145 8.436 5.545 5.234 1.0015 -1.2340 -0.6530 287LEU CB 8146 8.499 5.744 5.172 0.9065 -0.0523 0.1430 287LEU HB1 8147 8.440 5.819 5.228 -0.3967 -1.9278 1.4323 287LEU HB2 8148 8.524 5.783 5.072 -1.6386 0.2697 -0.4335 287LEU CG 8149 8.639 5.718 5.237 0.4197 -0.6724 -0.4203 287LEU HG 8150 8.687 5.625 5.198 -2.0754 -2.4381 0.5016 287LEU CD1 8151 8.734 5.841 5.224 0.2095 -0.4736 -0.5737 287LEU HD11 8152 8.715 5.911 5.308 0.7789 -0.3067 -0.5846 287LEU HD12 8153 8.743 5.893 5.127 -1.2739 3.0431 1.0052 287LEU HD13 8154 8.838 5.810 5.248 0.3368 1.7422 2.3083 287LEU CD2 8155 8.619 5.699 5.383 -0.2343 0.2069 0.4292 287LEU HD21 8156 8.579 5.792 5.429 0.6946 1.2573 -0.7988 287LEU HD22 8157 8.713 5.662 5.430 -1.3119 -0.4728 2.1439 287LEU HD23 8158 8.549 5.614 5.390 1.0195 -0.8952 0.0253 287LEU C 8159 8.277 5.631 5.141 -0.7454 1.0101 -0.6729 287LEU O 8160 8.213 5.600 5.237 0.3227 -0.5738 -0.0516 288MET N 8161 8.216 5.671 5.026 0.6302 0.1290 -0.2600 288MET HN 8162 8.265 5.710 4.949 0.4763 4.2822 1.4961 288MET CA 8163 8.074 5.685 5.010 0.5507 -0.6455 0.1622 288MET HA 8164 8.038 5.740 5.096 0.5154 0.5867 -0.6332 288MET CB 8165 8.031 5.754 4.875 -0.1546 -0.0745 0.3738 288MET HB1 8166 8.072 5.857 4.884 0.3696 -0.3464 1.2513 288MET HB2 8167 7.921 5.760 4.873 -0.0954 1.1494 0.1607 288MET CG 8168 8.086 5.683 4.747 -0.0820 -0.0111 -0.1013 288MET HG1 8169 8.046 5.579 4.740 0.4347 -0.5489 3.2912 288MET HG2 8170 8.196 5.670 4.753 0.0637 1.4932 0.8490 288MET SD 8171 8.038 5.787 4.610 0.1697 -0.2482 0.0198 288MET CE 8172 8.182 5.884 4.609 -0.4693 -0.2193 -1.4110 288MET HE1 8173 8.226 5.897 4.710 0.2718 -0.9380 -1.6288 288MET HE2 8174 8.168 5.986 4.567 -0.2404 -0.0151 -0.9901 288MET HE3 8175 8.266 5.836 4.555 -0.4358 -2.4097 0.4188 288MET C 8176 8.001 5.548 5.024 -0.4379 -0.4343 0.5699 288MET O 8177 7.898 5.531 5.082 0.2537 -0.0969 -0.4119 289ASN N 8178 8.068 5.441 4.974 -0.2478 -0.2763 -0.0116 289ASN HN 8179 8.159 5.456 4.937 -0.1943 -2.3523 -0.8263 289ASN CA 8180 8.021 5.303 4.975 0.4655 0.1710 -0.6760 289ASN HA 8181 7.919 5.297 4.938 -0.3435 -1.9707 1.6391 289ASN CB 8182 8.110 5.208 4.894 -0.3632 0.0013 -0.1014 289ASN HB1 8183 8.095 5.100 4.913 -2.2724 0.0763 -0.9842 289ASN HB2 8184 8.217 5.228 4.914 -0.6702 1.4180 0.2439 289ASN CG 8185 8.085 5.228 4.751 0.0974 -0.8881 -0.1062 289ASN OD1 8186 8.001 5.315 4.712 0.4003 0.3218 -0.2637 289ASN ND2 8187 8.145 5.152 4.660 0.2141 -0.3707 -0.1415 289ASN HD21 8188 8.117 5.171 4.565 0.0765 -0.7696 -0.1836 289ASN HD22 8189 8.205 5.078 4.690 -1.3275 -0.9447 1.7065 289ASN C 8190 8.001 5.243 5.109 0.0078 0.2261 -0.4558 289ASN O 8191 7.903 5.181 5.139 0.6752 0.4305 -0.7780 290ILE N 8192 8.099 5.260 5.203 1.1247 -0.1038 -0.2139 290ILE HN 8193 8.175 5.323 5.189 -0.8898 2.1247 -2.3319 290ILE CA 8194 8.106 5.190 5.332 -0.8308 0.5733 0.2809 290ILE HA 8195 8.045 5.103 5.317 -1.6655 0.8975 1.6684 290ILE CB 8196 8.253 5.147 5.366 0.8326 -0.1009 -0.5584 290ILE HB 8197 8.301 5.111 5.272 -0.6736 2.4829 -2.4473 290ILE CG2 8198 8.349 5.263 5.409 -0.7527 0.2436 0.0228 290ILE HG21 8199 8.309 5.333 5.484 -0.3845 1.8292 -1.2120 290ILE HG22 8200 8.381 5.328 5.325 1.8935 -0.2438 0.5370 290ILE HG23 8201 8.444 5.225 5.452 -0.6037 0.2213 -0.3201 290ILE CG1 8202 8.249 5.040 5.480 -0.2260 0.2053 -0.1691 290ILE HG11 8203 8.168 4.968 5.455 -1.2591 1.2518 0.0848 290ILE HG12 8204 8.235 5.090 5.578 1.5928 1.0806 -0.3171 290ILE CD 8205 8.386 4.960 5.502 0.0471 -0.4921 0.0894 290ILE HD1 8206 8.381 4.900 5.595 -0.0859 0.2100 0.5429 290ILE HD2 8207 8.476 5.025 5.500 0.2683 -0.8063 -0.4736 290ILE HD3 8208 8.413 4.892 5.419 1.7685 -0.7969 0.8616 290ILE C 8209 8.029 5.273 5.441 -0.2425 -0.0295 -1.0709 290ILE O 8210 8.005 5.224 5.556 0.0401 0.3069 -0.4950 291PHE N 8211 7.995 5.401 5.409 -0.6520 0.1567 -0.2648 291PHE HN 8212 8.034 5.435 5.324 1.6422 0.4028 0.8171 291PHE CA 8213 7.913 5.486 5.493 -0.0689 0.1327 -0.6534 291PHE HA 8214 7.975 5.494 5.581 0.0783 -2.5218 -0.4515 291PHE CB 8215 7.899 5.633 5.442 -0.4513 0.5314 0.0459 291PHE HB1 8216 7.821 5.635 5.362 1.7932 -0.5135 -2.3231 291PHE HB2 8217 7.994 5.669 5.396 0.1183 0.8109 1.4016 291PHE CG 8218 7.848 5.732 5.541 -0.6899 0.6461 -0.0404 291PHE CD1 8219 7.928 5.769 5.645 -0.4261 -0.1416 -0.3169 291PHE HD1 8220 8.017 5.712 5.665 2.3049 2.1497 -4.3673 291PHE CE1 8221 7.894 5.874 5.737 -0.2880 -0.2984 0.8183 291PHE HE1 8222 7.959 5.891 5.821 0.2914 -1.6868 0.6755 291PHE CZ 8223 7.774 5.942 5.712 -0.1805 -0.3054 -0.5254 291PHE HZ 8224 7.750 6.023 5.779 -0.7454 1.3190 -2.5810 291PHE CD2 8225 7.730 5.808 5.519 -0.1138 0.5932 -0.1055 291PHE HD2 8226 7.674 5.787 5.429 0.7856 -2.7592 -0.0222 291PHE CE2 8227 7.692 5.907 5.605 -0.1005 -0.6249 -0.0439 291PHE HE2 8228 7.593 5.950 5.601 0.4541 0.6079 -0.9690 291PHE C 8229 7.779 5.432 5.543 -0.2445 -0.4812 0.2733 291PHE O 8230 7.749 5.459 5.660 -0.1676 0.0009 0.2495 292PRO N 8231 7.696 5.362 5.469 -0.2594 -0.2205 -0.0101 292PRO CD 8232 7.687 5.369 5.328 -0.2798 0.2149 0.0211 292PRO HD1 8233 7.748 5.285 5.288 2.1309 1.9675 -0.1576 292PRO HD2 8234 7.737 5.459 5.288 0.0777 -0.0494 -0.1291 292PRO CA 8235 7.572 5.311 5.527 -0.1691 1.0294 -0.1942 292PRO HA 8236 7.523 5.385 5.588 -2.6579 0.1136 -0.9561 292PRO CB 8237 7.484 5.272 5.396 0.5476 0.2548 -0.0999 292PRO HB1 8238 7.376 5.288 5.420 0.9850 0.7242 1.7669 292PRO HB2 8239 7.502 5.167 5.367 0.6864 0.0286 0.7765 292PRO CG 8240 7.542 5.362 5.293 -0.0228 0.1525 -0.6392 292PRO HG1 8241 7.523 5.333 5.188 2.9483 -0.3840 -1.1313 292PRO HG2 8242 7.509 5.464 5.322 0.0128 -0.6851 2.8050 292PRO C 8243 7.590 5.195 5.621 0.0762 0.3910 -0.4559 292PRO O 8244 7.509 5.178 5.712 0.0171 -0.3761 0.7300 293TYR N 8245 7.690 5.109 5.597 0.0911 -0.3635 0.2810 293TYR HN 8246 7.739 5.114 5.510 -2.1276 -1.8321 -1.1776 293TYR CA 8247 7.725 4.997 5.684 -0.1328 0.4963 0.2278 293TYR HA 8248 7.632 4.948 5.713 -0.3803 0.2039 -1.0056 293TYR CB 8249 7.823 4.898 5.610 0.5268 0.0231 1.0087 293TYR HB1 8250 7.849 4.814 5.678 -0.9321 0.5790 2.3073 293TYR HB2 8251 7.925 4.932 5.583 1.0431 -1.4197 1.0555 293TYR CG 8252 7.768 4.841 5.478 -0.2087 0.1280 0.0361 293TYR CD1 8253 7.766 4.920 5.359 0.6465 1.2618 -0.6018 293TYR HD1 8254 7.803 5.021 5.357 0.7249 1.3187 1.5934 293TYR CE1 8255 7.703 4.859 5.246 -0.1081 -0.4630 0.4663 293TYR HE1 8256 7.707 4.908 5.150 1.6170 2.5757 1.9399 293TYR CZ 8257 7.653 4.726 5.250 -0.0143 0.0479 -0.8585 293TYR OH 8258 7.590 4.678 5.134 -0.4700 0.4751 -0.5986 293TYR HH 8259 7.586 4.582 5.128 0.5812 0.4410 -1.2097 293TYR CD2 8260 7.740 4.706 5.475 0.6831 0.7271 -0.1100 293TYR HD2 8261 7.756 4.652 5.567 0.9258 0.6115 -0.2189 293TYR CE2 8262 7.676 4.651 5.367 -0.1547 -0.4608 1.1715 293TYR HE2 8263 7.641 4.549 5.363 2.7228 -1.4822 0.0683 293TYR C 8264 7.790 5.044 5.813 -0.0081 -0.5590 -0.4374 293TYR O 8265 7.767 4.990 5.916 -0.3324 -0.9366 -0.4217 294CYS N 8266 7.868 5.151 5.797 -0.2833 0.0552 0.0945 294CYS HN 8267 7.898 5.182 5.708 -0.0236 -0.9295 -0.1758 294CYS CA 8268 7.918 5.233 5.907 0.1340 -1.2018 0.2915 294CYS HA 8269 7.973 5.163 5.968 -1.5312 -1.5742 1.4510 294CYS CB 8270 8.023 5.340 5.875 1.3568 -0.1848 -0.0080 294CYS HB1 8271 8.051 5.398 5.966 -0.1077 1.1707 -0.3684 294CYS HB2 8272 7.981 5.424 5.816 -1.3631 -0.0909 1.8722 294CYS SG 8273 8.182 5.274 5.803 0.3486 -0.5433 0.4152 294CYS HG1 8274 8.126 5.214 5.699 1.7012 0.1733 -0.7671 294CYS C 8275 7.806 5.304 5.991 -0.3316 0.0937 0.0387 294CYS O 8276 7.806 5.294 6.112 0.3702 0.4058 -0.3012 295THR N 8277 7.702 5.362 5.923 -0.6871 -0.4053 -0.2493 295THR HN 8278 7.703 5.369 5.824 0.3784 0.9268 -0.1792 295THR CA 8279 7.584 5.419 5.994 0.2620 -0.3916 0.0171 295THR HA 8280 7.617 5.479 6.078 -0.1636 1.5071 -1.1079 295THR CB 8281 7.499 5.487 5.887 0.0213 -0.5823 0.9089 295THR HB 8282 7.474 5.428 5.796 -2.0242 0.6509 0.5930 295THR OG1 8283 7.563 5.607 5.850 -0.4547 0.0279 -0.5953 295THR HG1 8284 7.638 5.574 5.801 0.5961 1.9531 -0.3926 295THR CG2 8285 7.361 5.539 5.931 -0.0023 0.2594 -0.0186 295THR HG21 8286 7.361 5.612 6.014 -1.2343 1.8530 -1.3442 295THR HG22 8287 7.295 5.452 5.952 -1.0096 1.2064 0.8549 295THR HG23 8288 7.291 5.590 5.861 -0.5755 -0.2240 0.2020 295THR C 8289 7.501 5.317 6.063 0.6692 -0.2049 -0.3281 295THR O 8290 7.454 5.352 6.174 -0.0578 -0.5411 -0.0690 296CYS N 8291 7.487 5.202 5.999 0.4475 0.3617 -0.8144 296CYS HN 8292 7.513 5.190 5.904 1.9010 0.0376 -0.3976 296CYS CA 8293 7.405 5.093 6.054 -0.2178 0.1001 -0.1017 296CYS HA 8294 7.317 5.149 6.082 1.2013 1.4462 1.9156 296CYS CB 8295 7.386 4.981 5.946 -0.2254 0.3489 0.4648 296CYS HB1 8296 7.487 4.950 5.913 -0.4798 -0.0567 0.0625 296CYS HB2 8297 7.336 5.019 5.855 0.0329 -2.4545 -0.9699 296CYS SG 8298 7.283 4.833 6.002 0.0755 -0.1387 -0.1783 296CYS HG1 8299 7.234 4.798 5.884 -1.8427 -0.2278 0.5939 296CYS C 8300 7.460 5.057 6.189 0.2496 -0.1524 0.3778 296CYS O 8301 7.386 5.055 6.281 0.2443 0.0025 0.6942 297ILE N 8302 7.589 5.053 6.203 -0.3645 -0.3321 0.4741 297ILE HN 8303 7.635 5.058 6.115 0.5027 -2.0752 0.7829 297ILE CA 8304 7.666 5.023 6.330 0.6943 0.2148 -0.1384 297ILE HA 8305 7.620 4.942 6.385 0.7584 1.7883 2.3400 297ILE CB 8306 7.811 4.981 6.307 -0.6240 -0.8008 0.3693 297ILE HB 8307 7.856 5.063 6.248 2.7049 -2.3031 0.6002 297ILE CG2 8308 7.899 4.974 6.428 -0.2883 -0.1601 0.3498 297ILE HG21 8309 7.918 5.074 6.473 -0.4319 -0.9036 2.1396 297ILE HG22 8310 7.999 4.928 6.416 -2.0763 -3.9235 -2.0842 297ILE HG23 8311 7.843 4.918 6.505 -0.6632 1.4558 1.3080 297ILE CG1 8312 7.817 4.852 6.223 -0.3029 0.6479 -0.8505 297ILE HG11 8313 7.761 4.863 6.127 -2.3197 1.4185 0.3455 297ILE HG12 8314 7.762 4.778 6.285 -1.2023 2.0560 0.0968 297ILE CD 8315 7.957 4.797 6.192 0.2863 -0.1767 -0.4069 297ILE HD1 8316 7.947 4.723 6.109 0.3273 0.6321 -1.1459 297ILE HD2 8317 8.019 4.740 6.264 -1.0295 0.8961 1.6792 297ILE HD3 8318 8.015 4.880 6.147 0.0754 -0.7943 -1.8779 297ILE C 8319 7.657 5.137 6.440 0.2521 0.2700 0.2544 297ILE O 8320 7.644 5.117 6.563 0.1949 -0.0792 0.3647 298SER N 8321 7.667 5.264 6.396 0.3485 0.1127 -0.0214 298SER HN 8322 7.695 5.274 6.301 -2.1079 -0.4653 -0.8937 298SER CA 8323 7.643 5.376 6.486 -0.0545 0.9301 0.2949 298SER HA 8324 7.703 5.368 6.575 -0.5556 0.1426 0.5657 298SER CB 8325 7.679 5.501 6.407 0.7615 -0.5055 0.0068 298SER HB1 8326 7.677 5.582 6.484 0.7107 -0.4733 -0.0290 298SER HB2 8327 7.608 5.525 6.326 0.4830 1.2302 0.7229 298SER OG 8328 7.811 5.492 6.354 0.3595 0.5288 0.0352 298SER HG1 8329 7.874 5.465 6.421 0.0600 2.8230 1.3462 298SER C 8330 7.498 5.380 6.525 0.2765 0.5981 -0.0924 298SER O 8331 7.462 5.406 6.641 -0.0977 -0.2817 0.1677 299TYR N 8332 7.399 5.349 6.439 0.3200 0.1327 -0.0447 299TYR HN 8333 7.416 5.334 6.342 -0.3514 1.5700 -0.4203 299TYR CA 8334 7.252 5.336 6.465 -0.3610 0.1095 -0.1151 299TYR HA 8335 7.235 5.430 6.516 1.4878 0.4391 -0.0467 299TYR CB 8336 7.173 5.333 6.338 0.9986 0.4461 0.5477 299TYR HB1 8337 7.068 5.301 6.356 0.5000 1.2363 -0.8373 299TYR HB2 8338 7.227 5.259 6.276 -1.4241 -0.5440 -0.5011 299TYR CG 8339 7.154 5.467 6.260 0.2954 0.7782 -0.3301 299TYR CD1 8340 7.201 5.586 6.309 -0.3065 0.1598 0.0727 299TYR HD1 8341 7.262 5.598 6.398 -0.3446 -0.3996 0.1761 299TYR CE1 8342 7.173 5.707 6.238 -0.1103 0.5280 -0.5118 299TYR HE1 8343 7.202 5.798 6.288 -1.1310 -0.0173 1.1660 299TYR CZ 8344 7.112 5.699 6.110 0.0457 0.1108 0.1807 299TYR OH 8345 7.111 5.823 6.032 -0.1335 -0.0422 0.1508 299TYR HH 8346 7.168 5.884 6.081 -0.8561 0.3193 0.5636 299TYR CD2 8347 7.082 5.464 6.140 -0.0446 0.0109 0.0389 299TYR HD2 8348 7.038 5.373 6.100 -0.6932 0.3357 0.0054 299TYR CE2 8349 7.055 5.579 6.065 0.3554 -0.9258 -0.6607 299TYR HE2 8350 6.990 5.581 5.979 -3.1466 -0.1300 1.7733 299TYR C 8351 7.217 5.230 6.570 0.4727 0.1257 -0.0215 299TYR O 8352 7.124 5.248 6.653 -0.1622 -0.5110 0.2048 300VAL N 8353 7.287 5.113 6.565 0.1099 0.3873 0.2722 300VAL HN 8354 7.360 5.099 6.498 -0.8441 -2.2817 -0.3376 300VAL CA 8355 7.270 5.002 6.659 -0.9194 -0.1858 -0.2460 300VAL HA 8356 7.171 4.960 6.648 -0.5290 -0.6039 -2.7920 300VAL CB 8357 7.362 4.884 6.620 0.1417 -0.3133 -0.2362 300VAL HB 8358 7.459 4.927 6.587 -0.6795 1.2628 -0.7068 300VAL CG1 8359 7.367 4.782 6.736 -0.2246 -0.1027 0.9763 300VAL HG11 8360 7.442 4.817 6.810 -0.4443 1.3767 0.5420 300VAL HG12 8361 7.407 4.683 6.706 -1.7287 -1.0727 2.0557 300VAL HG13 8362 7.266 4.762 6.775 0.0423 -3.2639 0.3459 300VAL CG2 8363 7.299 4.823 6.496 -0.2465 -0.1951 0.6761 300VAL HG21 8364 7.383 4.775 6.442 0.2443 0.8781 0.4698 300VAL HG22 8365 7.246 4.894 6.430 -2.5302 -0.8888 1.6687 300VAL HG23 8366 7.224 4.744 6.517 0.1007 -1.7114 -3.0263 300VAL C 8367 7.293 5.042 6.808 -0.7746 -0.0560 -0.3170 300VAL O 8368 7.221 4.997 6.899 0.5146 0.4572 -0.0694 301ASN N 8369 7.386 5.134 6.832 -0.4061 -0.1195 -0.0051 301ASN HN 8370 7.452 5.167 6.766 1.8433 1.2466 2.7118 301ASN CA 8371 7.402 5.210 6.962 -0.0009 0.2676 -0.1456 301ASN HA 8372 7.477 5.164 7.024 -1.7811 -0.1377 1.7800 301ASN CB 8373 7.459 5.359 6.928 0.5647 1.7967 -0.0686 301ASN HB1 8374 7.384 5.409 6.862 -1.5509 -0.8550 0.1813 301ASN HB2 8375 7.542 5.340 6.856 -1.8281 -0.7050 -2.4042 301ASN CG 8376 7.493 5.440 7.042 0.1722 -0.1067 -0.0932 301ASN OD1 8377 7.588 5.411 7.111 0.1460 0.1056 0.7010 301ASN ND2 8378 7.411 5.542 7.077 0.0795 0.6183 0.1260 301ASN HD21 8379 7.447 5.616 7.132 -0.0421 0.4805 0.3914 301ASN HD22 8380 7.335 5.562 7.015 0.4598 -1.7020 -1.2561 301ASN C 8381 7.288 5.220 7.063 0.3990 0.6280 -0.3761 301ASN O 8382 7.295 5.164 7.175 0.0425 -0.6992 0.0963 302SER N 8383 7.177 5.275 7.022 -0.0077 -0.2659 -0.6093 302SER HN 8384 7.170 5.330 6.939 -1.9493 2.0362 0.9617 302SER CA 8385 7.061 5.291 7.110 -1.1703 -0.4911 -0.0837 302SER HA 8386 7.089 5.350 7.196 3.1244 0.7461 -2.1179 302SER CB 8387 6.944 5.354 7.041 0.4655 -0.7700 0.3806 302SER HB1 8388 6.846 5.339 7.091 -0.1372 1.5885 0.0095 302SER HB2 8389 6.950 5.321 6.936 -1.3506 0.5019 -0.1699 302SER OG 8390 6.964 5.498 7.029 -0.3961 0.1732 -0.8251 302SER HG1 8391 6.974 5.520 7.122 -0.0542 -1.5363 -0.4122 302SER C 8392 7.007 5.167 7.166 0.2028 1.2252 0.0357 302SER O 8393 6.958 5.150 7.277 -0.3824 -0.0994 -0.3754 303CYS N 8394 7.008 5.056 7.091 -0.1245 -0.1078 -0.2117 303CYS HN 8395 7.051 5.048 7.001 -2.5429 -1.7577 -1.3276 303CYS CA 8396 6.954 4.930 7.133 0.1640 0.2907 -0.2294 303CYS HA 8397 6.864 4.947 7.191 1.7255 1.7337 1.9757 303CYS CB 8398 6.921 4.839 7.009 0.9243 0.2566 0.0419 303CYS HB1 8399 7.002 4.847 6.933 -0.2715 -0.5070 -1.3695 303CYS HB2 8400 6.841 4.882 6.945 2.1337 1.4366 -0.7595 303CYS SG 8401 6.887 4.667 7.018 -0.4190 0.4581 -0.2439 303CYS HG1 8402 6.997 4.629 7.083 -0.2429 1.6691 0.1821 303CYS C 8403 7.058 4.862 7.226 0.2461 -0.3619 -0.0926 303CYS O 8404 7.013 4.794 7.313 0.2349 -0.6505 0.1935 304LEU N 8405 7.189 4.885 7.212 -0.1538 0.6773 -0.1017 304LEU HN 8406 7.220 4.938 7.134 -0.5758 -0.4311 -1.0454 304LEU CA 8407 7.288 4.844 7.310 -0.2322 0.7144 0.9793 304LEU HA 8408 7.291 4.736 7.310 -1.5483 0.6647 1.0103 304LEU CB 8409 7.439 4.874 7.264 0.0475 0.0044 -0.3128 304LEU HB1 8410 7.517 4.844 7.337 -1.6997 -0.6451 1.3736 304LEU HB2 8411 7.454 4.984 7.258 3.5307 -0.2794 0.7977 304LEU CG 8412 7.458 4.819 7.118 0.1156 -0.9617 0.1036 304LEU HG 8413 7.402 4.881 7.045 0.5322 -0.0491 0.5488 304LEU CD1 8414 7.615 4.834 7.092 0.1127 -0.2860 0.4833 304LEU HD11 8415 7.647 4.936 7.120 0.0168 -0.1402 0.0619 304LEU HD12 8416 7.639 4.814 6.986 1.4121 1.2958 0.4575 304LEU HD13 8417 7.668 4.771 7.167 0.6232 1.1970 1.3979 304LEU CD2 8418 7.416 4.677 7.084 -0.0630 -0.3921 0.1666 304LEU HD21 8419 7.440 4.662 6.976 -1.4927 1.4375 -0.4499 304LEU HD22 8420 7.306 4.665 7.092 -0.0807 -0.6693 -0.3955 304LEU HD23 8421 7.460 4.602 7.154 -1.9887 -0.8284 0.9539 304LEU C 8422 7.272 4.896 7.445 0.2476 -1.4326 -1.2671 304LEU O 8423 7.282 4.825 7.547 -0.2340 -0.3628 -0.1815 305ASN N 8424 7.219 5.030 7.459 -0.4122 0.2307 0.3443 305ASN HN 8425 7.217 5.084 7.376 1.4876 -0.3725 -0.1372 305ASN CA 8426 7.207 5.096 7.586 0.6691 0.3444 0.2727 305ASN HA 8427 7.308 5.094 7.624 1.3704 0.2658 -1.5335 305ASN CB 8428 7.185 5.250 7.589 0.3843 1.0716 -0.1468 305ASN HB1 8429 7.226 5.275 7.689 -0.1007 -0.6514 0.5201 305ASN HB2 8430 7.083 5.286 7.564 0.7805 3.6907 1.5609 305ASN CG 8431 7.286 5.321 7.498 -0.0152 0.3714 0.2870 305ASN OD1 8432 7.402 5.287 7.503 -0.5840 0.2794 0.0116 305ASN ND2 8433 7.240 5.417 7.420 0.8916 0.1049 -0.0977 305ASN HD21 8434 7.142 5.438 7.424 0.8952 0.0080 0.9581 305ASN HD22 8435 7.291 5.483 7.365 -0.4090 0.3595 -1.0406 305ASN C 8436 7.122 5.021 7.691 0.0433 -0.2113 -0.5552 305ASN O 8437 7.173 5.012 7.804 0.1006 -0.5375 0.0192 306PRO N 8438 6.995 4.967 7.675 -0.3084 -0.7829 0.2953 306PRO CD 8439 6.907 5.002 7.567 -0.0302 0.1013 0.2517 306PRO HD1 8440 6.935 4.931 7.486 -2.3816 -0.0075 -0.5349 306PRO HD2 8441 6.925 5.105 7.531 -1.9219 0.4780 0.2826 306PRO CA 8442 6.924 4.890 7.773 -0.1380 0.2122 -0.0084 306PRO HA 8443 6.924 4.951 7.862 0.0516 2.2031 -1.3176 306PRO CB 8444 6.783 4.875 7.714 -0.1897 1.4093 0.3398 306PRO HB1 8445 6.710 4.859 7.796 0.2949 0.5203 0.6079 306PRO HB2 8446 6.784 4.788 7.645 -0.0304 2.1610 -0.6338 306PRO CG 8447 6.768 4.990 7.625 0.0792 -0.1972 -0.0851 306PRO HG1 8448 6.696 4.977 7.541 2.0850 1.3970 -2.1965 306PRO HG2 8449 6.747 5.083 7.681 -1.5881 -0.4316 -0.2799 306PRO C 8450 6.992 4.758 7.811 -0.1251 -0.1873 0.4066 306PRO O 8451 6.989 4.724 7.931 -0.2074 -0.4782 -0.0329 307PHE N 8452 7.055 4.674 7.717 -0.1991 -0.1687 -0.0468 307PHE HN 8453 7.060 4.695 7.619 2.0465 -1.1733 -0.2240 307PHE CA 8454 7.125 4.551 7.745 -0.0705 -0.2597 -0.6031 307PHE HA 8455 7.063 4.473 7.786 1.1851 -0.9976 -0.0282 307PHE CB 8456 7.176 4.493 7.610 0.8422 -0.0190 0.1478 307PHE HB1 8457 7.257 4.419 7.631 1.6862 0.9151 0.2963 307PHE HB2 8458 7.219 4.566 7.537 -1.4171 0.0796 -1.1548 307PHE CG 8459 7.069 4.416 7.544 0.7563 0.2014 -0.5641 307PHE CD1 8460 7.000 4.478 7.439 0.2067 0.4911 0.1598 307PHE HD1 8461 7.025 4.575 7.400 -0.2852 -0.1805 -1.9283 307PHE CE1 8462 6.914 4.398 7.369 0.1853 0.0387 0.2524 307PHE HE1 8463 6.861 4.442 7.285 1.8669 -0.2925 -1.0308 307PHE CZ 8464 6.879 4.267 7.403 -0.6201 0.3516 -1.0177 307PHE HZ 8465 6.805 4.207 7.351 -0.8026 -1.6758 1.4056 307PHE CD2 8466 7.035 4.291 7.594 0.0506 0.5997 -0.5621 307PHE HD2 8467 7.088 4.258 7.682 3.0675 3.0830 -1.2501 307PHE CE2 8468 6.940 4.214 7.525 0.3097 -0.1461 0.1296 307PHE HE2 8469 6.917 4.115 7.560 2.4446 -0.6569 0.2371 307PHE C 8470 7.251 4.572 7.836 0.5419 -0.2390 -0.3342 307PHE O 8471 7.289 4.498 7.927 0.3965 0.5482 -0.0118 308LEU N 8472 7.321 4.684 7.812 -1.1191 -0.0911 0.4767 308LEU HN 8473 7.297 4.735 7.730 -1.0760 -1.0655 -0.1658 308LEU CA 8474 7.428 4.738 7.895 -0.4091 -0.7743 0.3069 308LEU HA 8475 7.502 4.662 7.914 0.5958 0.8398 3.5532 308LEU CB 8476 7.491 4.855 7.828 -0.2154 -0.0039 0.1778 308LEU HB1 8477 7.558 4.917 7.892 -1.5304 0.5654 1.0602 308LEU HB2 8478 7.420 4.934 7.795 1.2606 1.1685 -0.3193 308LEU CG 8479 7.574 4.820 7.690 0.2409 -0.7181 0.2906 308LEU HG 8480 7.510 4.753 7.630 -1.4208 1.0914 -0.0812 308LEU CD1 8481 7.604 4.952 7.625 -0.2634 0.0046 1.3141 308LEU HD11 8482 7.667 4.923 7.539 -0.7474 -1.8391 1.5245 308LEU HD12 8483 7.663 5.020 7.690 1.6966 1.5906 -1.8855 308LEU HD13 8484 7.515 5.010 7.593 0.6186 -0.0219 -1.4312 308LEU CD2 8485 7.701 4.755 7.720 -0.0808 0.3589 0.4628 308LEU HD21 8486 7.748 4.812 7.803 -0.9616 0.3090 1.0050 308LEU HD22 8487 7.767 4.759 7.630 1.3321 2.0283 1.5028 308LEU HD23 8488 7.678 4.654 7.759 -1.5280 2.0214 4.4366 308LEU C 8489 7.389 4.782 8.037 -0.8747 -0.2081 0.0226 308LEU O 8490 7.458 4.738 8.131 0.4132 0.0448 0.2782 309TYR N 8491 7.278 4.856 8.057 -0.1466 0.2971 -0.1687 309TYR HN 8492 7.222 4.888 7.982 1.0392 0.2492 -1.1055 309TYR CA 8493 7.239 4.869 8.203 -0.5394 0.4773 -0.9387 309TYR HA 8494 7.321 4.899 8.267 -1.8737 2.9736 -0.3087 309TYR CB 8495 7.127 4.973 8.221 0.3269 -1.1154 -0.6096 309TYR HB1 8496 7.097 4.999 8.325 -2.2353 -0.2398 -1.4963 309TYR HB2 8497 7.027 4.952 8.176 -1.0866 2.1805 0.6881 309TYR CG 8498 7.167 5.109 8.165 -0.0443 0.2471 -0.0728 309TYR CD1 8499 7.255 5.195 8.238 -0.0961 -0.4421 0.2408 309TYR HD1 8500 7.307 5.159 8.326 0.5585 -0.2713 -0.0745 309TYR CE1 8501 7.277 5.331 8.198 0.6266 0.0310 -0.2828 309TYR HE1 8502 7.343 5.385 8.264 0.3738 -2.8870 2.5844 309TYR CZ 8503 7.222 5.385 8.075 -0.6279 -0.1042 -0.4279 309TYR OH 8504 7.252 5.513 8.040 0.1678 -0.0223 0.4351 309TYR HH 8505 7.218 5.524 7.950 1.9977 -2.5886 -0.7162 309TYR CD2 8506 7.108 5.165 8.047 0.6250 -0.0574 0.0651 309TYR HD2 8507 7.031 5.121 7.986 0.7198 0.4871 -0.4499 309TYR CE2 8508 7.142 5.297 8.002 -0.4178 -0.9855 0.5549 309TYR HE2 8509 7.091 5.340 7.917 0.5303 0.3368 0.6327 309TYR C 8510 7.185 4.736 8.251 -0.2946 0.0498 0.4473 309TYR O 8511 7.210 4.700 8.367 0.1718 -0.0176 0.5130 310ALA N 8512 7.110 4.652 8.176 0.0784 -0.3336 0.2750 310ALA HN 8513 7.089 4.678 8.082 -1.3737 -0.9609 0.3830 310ALA CA 8514 7.061 4.532 8.232 -0.3079 -0.2277 -0.5410 310ALA HA 8515 7.003 4.559 8.319 0.3597 0.5477 -0.3220 310ALA CB 8516 6.960 4.452 8.146 -0.1092 0.8261 0.4640 310ALA HB1 8517 6.871 4.509 8.114 -0.2799 1.7279 2.4558 310ALA HB2 8518 6.931 4.362 8.204 1.1205 -0.7799 -1.2776 310ALA HB3 8519 7.015 4.419 8.055 3.5632 0.5875 2.5515 310ALA C 8520 7.172 4.432 8.278 -0.6660 0.7864 0.8955 310ALA O 8521 7.173 4.391 8.395 -0.3153 -0.0625 0.1575 311PHE N 8522 7.269 4.395 8.185 -0.5221 -0.1175 -0.0352 311PHE HN 8523 7.265 4.436 8.094 -1.6135 1.4058 0.6407 311PHE CA 8524 7.389 4.316 8.228 0.2880 0.3143 0.5204 311PHE HA 8525 7.359 4.229 8.284 0.1374 -0.1935 -0.3294 311PHE CB 8526 7.458 4.262 8.100 0.1144 -0.0832 0.2548 311PHE HB1 8527 7.556 4.214 8.122 0.7384 1.5191 1.1226 311PHE HB2 8528 7.480 4.351 8.037 0.9029 1.0636 2.0496 311PHE CG 8529 7.372 4.179 8.020 0.0248 -0.0674 0.0183 311PHE CD1 8530 7.307 4.071 8.089 0.6116 -0.3387 0.6049 311PHE HD1 8531 7.332 4.053 8.192 0.1982 0.2591 0.8173 311PHE CE1 8532 7.219 3.980 8.024 0.0082 0.3748 -0.2173 311PHE HE1 8533 7.173 3.899 8.078 0.1614 1.0853 1.0381 311PHE CZ 8534 7.205 4.000 7.890 -0.9111 0.3325 0.2904 311PHE HZ 8535 7.153 3.921 7.839 -0.2335 -0.3734 0.6772 311PHE CD2 8536 7.349 4.196 7.885 0.0626 -0.4870 -0.1172 311PHE HD2 8537 7.411 4.270 7.837 1.4981 -0.0655 2.2578 311PHE CE2 8538 7.277 4.100 7.817 0.1750 -0.1951 -0.0146 311PHE HE2 8539 7.275 4.101 7.709 -0.3482 -1.6958 -0.0442 311PHE C 8540 7.487 4.380 8.324 0.2813 -0.1591 0.5980 311PHE O 8541 7.545 4.304 8.396 0.6156 -0.1068 -0.0889 312PHE N 8542 7.519 4.512 8.321 0.3052 -0.0744 0.5758 312PHE HN 8543 7.477 4.579 8.260 -1.3621 -1.1034 0.5490 312PHE CA 8544 7.643 4.556 8.392 0.7494 0.2336 -0.4769 312PHE HA 8545 7.678 4.479 8.458 -1.6989 1.1015 2.0502 312PHE CB 8546 7.754 4.602 8.300 0.4215 -0.7986 -0.5553 312PHE HB1 8547 7.849 4.600 8.358 -0.0338 -2.3877 0.2082 312PHE HB2 8548 7.731 4.701 8.256 -1.3493 0.0550 2.0306 312PHE CG 8549 7.774 4.503 8.184 -0.2682 0.2466 -0.5994 312PHE CD1 8550 7.742 4.542 8.050 -0.0862 -0.0941 0.0971 312PHE HD1 8551 7.709 4.643 8.033 -1.8638 -0.4716 1.0821 312PHE CE1 8552 7.758 4.447 7.954 -0.3381 -0.3112 0.4202 312PHE HE1 8553 7.727 4.460 7.851 -1.5445 -1.2009 0.6574 312PHE CZ 8554 7.802 4.323 7.988 -0.8045 -1.1565 -0.0732 312PHE HZ 8555 7.814 4.244 7.916 0.1043 -1.9803 0.9591 312PHE CD2 8556 7.821 4.377 8.219 0.0443 -0.6763 -0.2135 312PHE HD2 8557 7.840 4.342 8.320 -3.4210 1.3548 1.3398 312PHE CE2 8558 7.843 4.285 8.118 0.5599 -0.0742 -0.1377 312PHE HE2 8559 7.884 4.188 8.141 0.3369 -0.2001 -0.2715 312PHE C 8560 7.617 4.661 8.499 -0.0127 -0.0600 0.1275 312PHE O 8561 7.697 4.679 8.590 -0.4422 -0.0601 0.2953 313ASP N 8562 7.505 4.737 8.497 -0.3197 -0.0440 0.3944 313ASP HN 8563 7.432 4.722 8.431 -1.0256 2.2154 0.5835 313ASP CA 8564 7.475 4.840 8.600 0.2629 -1.0549 0.3479 313ASP HA 8565 7.560 4.906 8.609 -0.4407 0.4752 -2.7021 313ASP CB 8566 7.349 4.929 8.550 -0.2252 0.7492 0.9224 313ASP HB1 8567 7.256 4.868 8.548 0.2835 -0.0428 -0.0686 313ASP HB2 8568 7.381 4.957 8.447 3.2104 0.5499 1.8084 313ASP CG 8569 7.316 5.052 8.640 0.0308 0.0257 0.3980 313ASP OD1 8570 7.268 5.044 8.756 0.5079 -0.2042 0.0752 313ASP OD2 8571 7.332 5.163 8.584 -0.1977 -0.0201 -0.0213 313ASP C 8572 7.444 4.788 8.738 0.0142 0.2691 -0.3251 313ASP O 8573 7.374 4.688 8.758 0.2551 -0.1575 0.2601 314PRO N 8574 7.498 4.850 8.849 -0.3568 -0.0611 -0.3078 314PRO CD 8575 7.598 4.954 8.846 -0.1404 -0.0548 -0.5984 314PRO HD1 8576 7.557 5.044 8.795 0.8765 0.8556 0.1344 314PRO HD2 8577 7.675 4.900 8.788 0.0165 -1.7864 1.0956 314PRO CA 8578 7.501 4.786 8.981 0.5445 0.1460 0.5439 314PRO HA 8579 7.514 4.679 8.970 -1.0864 -0.0218 -0.0677 314PRO CB 8580 7.602 4.858 9.067 0.0492 -1.0147 -0.7268 314PRO HB1 8581 7.699 4.804 9.071 0.9109 0.4874 2.9831 314PRO HB2 8582 7.570 4.870 9.173 1.5948 0.7057 -0.4111 314PRO CG 8583 7.623 4.986 8.992 -0.3331 -0.1823 -0.4930 314PRO HG1 8584 7.547 5.063 9.016 -0.2890 -0.1211 -0.5501 314PRO HG2 8585 7.715 5.046 9.006 -0.4774 -0.3108 1.2782 314PRO C 8586 7.362 4.800 9.042 -0.5609 -0.1344 0.0766 314PRO O 8587 7.322 4.709 9.116 0.5924 -0.4155 0.2772 315ARG N 8588 7.292 4.915 9.012 -0.8119 0.0938 0.2111 315ARG HN 8589 7.328 4.983 8.948 -0.1611 -0.8908 -0.4930 315ARG CA 8590 7.183 4.962 9.094 -0.1281 0.3833 -0.0169 315ARG HA 8591 7.177 4.892 9.176 1.3456 -0.7354 -0.8122 315ARG CB 8592 7.210 5.110 9.148 0.0069 0.2709 0.7483 315ARG HB1 8593 7.194 5.185 9.067 -0.3434 -1.3710 -0.7858 315ARG HB2 8594 7.312 5.113 9.192 -0.6029 4.1466 2.2541 315ARG CG 8595 7.121 5.143 9.267 -0.2161 -0.1779 0.2895 315ARG HG1 8596 7.149 5.071 9.347 0.0735 1.0102 1.2918 315ARG HG2 8597 7.015 5.138 9.234 0.4578 0.8920 -2.2903 315ARG CD 8598 7.147 5.276 9.339 0.0217 -0.4268 -0.6153 315ARG HD1 8599 7.254 5.294 9.362 0.1571 -2.1789 0.2340 315ARG HD2 8600 7.098 5.270 9.438 0.0764 -2.3615 -0.6708 315ARG NE 8601 7.083 5.378 9.254 -0.1655 -0.2518 -0.1338 315ARG HE 8602 7.035 5.344 9.173 -1.4272 0.5225 0.2684 315ARG CZ 8603 7.037 5.499 9.289 0.0034 0.4841 -0.1467 315ARG NH1 8604 7.081 5.574 9.394 -0.4344 0.0675 -0.6223 315ARG HH11 8605 7.136 5.528 9.463 0.1533 -1.1717 -1.8655 315ARG HH12 8606 7.020 5.650 9.418 1.8829 1.7073 0.3792 315ARG NH2 8607 6.935 5.553 9.218 -0.4190 -0.1584 0.0958 315ARG HH21 8608 6.889 5.508 9.142 0.4755 0.2137 -0.6863 315ARG HH22 8609 6.894 5.639 9.249 -0.9154 0.7730 -2.8871 315ARG C 8610 7.044 4.948 9.030 0.2757 -0.3015 -0.6240 315ARG O 8611 6.936 4.982 9.085 0.2319 0.1035 -0.0831 316PHE N 8612 7.047 4.910 8.900 0.6375 0.1537 -0.2243 316PHE HN 8613 7.136 4.907 8.856 0.8196 -0.0516 0.1570 316PHE CA 8614 6.932 4.921 8.816 -0.8841 0.7654 -0.5415 316PHE HA 8615 6.887 5.019 8.816 -0.8300 0.7907 -0.6719 316PHE CB 8616 6.977 4.899 8.674 -0.2399 0.1692 -0.0246 316PHE HB1 8617 7.052 4.818 8.661 0.4969 0.9899 -0.9556 316PHE HB2 8618 7.023 4.995 8.643 -0.6599 1.2472 2.4669 316PHE CG 8619 6.870 4.873 8.572 -0.7434 0.7807 0.0808 316PHE CD1 8620 6.786 4.974 8.530 -0.4622 -0.3797 0.8843 316PHE HD1 8621 6.816 5.075 8.556 1.8672 -0.0529 -2.4616 316PHE CE1 8622 6.688 4.955 8.434 0.1090 -0.5934 0.4499 316PHE HE1 8623 6.634 5.044 8.403 -0.5716 -0.5144 1.7497 316PHE CZ 8624 6.662 4.824 8.389 -0.0901 1.1413 0.3788 316PHE HZ 8625 6.578 4.806 8.324 1.6134 -0.6570 -1.4559 316PHE CD2 8626 6.847 4.745 8.526 0.3842 -0.1027 0.3788 316PHE HD2 8627 6.905 4.662 8.564 -0.5078 -1.2414 -0.6510 316PHE CE2 8628 6.735 4.717 8.439 -0.5280 -0.2196 -0.2141 316PHE HE2 8629 6.712 4.615 8.411 1.4603 -0.4155 -1.2599 316PHE C 8630 6.806 4.834 8.865 0.1550 0.5251 0.3771 316PHE O 8631 6.694 4.877 8.879 0.3530 -0.1633 0.6012 317ARG N 8632 6.837 4.710 8.911 0.4434 0.4071 -0.2669 317ARG HN 8633 6.930 4.675 8.912 -0.3985 -1.9643 0.6561 317ARG CA 8634 6.734 4.609 8.950 0.1511 0.2826 0.1638 317ARG HA 8635 6.641 4.644 8.909 -2.2056 -2.1044 3.0494 317ARG CB 8636 6.775 4.464 8.903 0.0935 -0.1860 0.6270 317ARG HB1 8637 6.715 4.387 8.956 -0.7856 1.2360 1.7598 317ARG HB2 8638 6.879 4.444 8.938 0.3404 -0.9861 -0.5010 317ARG CG 8639 6.785 4.440 8.752 -0.4531 0.2595 0.7862 317ARG HG1 8640 6.826 4.339 8.733 1.4162 1.5351 -3.2460 317ARG HG2 8641 6.855 4.519 8.716 -0.2110 0.2406 1.2058 317ARG CD 8642 6.646 4.459 8.675 -0.3458 -0.1088 -0.3167 317ARG HD1 8643 6.671 4.424 8.572 -0.2171 2.7595 -1.3287 317ARG HD2 8644 6.609 4.562 8.660 -0.3079 0.4305 2.6855 317ARG NE 8645 6.543 4.372 8.732 -0.2313 -0.2981 -0.0520 317ARG HE 8646 6.572 4.288 8.777 -2.5447 -0.8283 0.6134 317ARG CZ 8647 6.411 4.391 8.734 0.0885 0.0691 0.0915 317ARG NH1 8648 6.350 4.507 8.710 -0.1181 0.1153 -0.3214 317ARG HH11 8649 6.407 4.589 8.715 0.5251 -0.3969 1.3760 317ARG HH12 8650 6.257 4.521 8.745 0.8327 0.5860 2.1993 317ARG NH2 8651 6.335 4.293 8.767 0.1703 -0.2677 -0.6213 317ARG HH21 8652 6.370 4.218 8.824 2.5577 0.3480 -1.1982 317ARG HH22 8653 6.236 4.310 8.758 0.1167 0.4699 0.9773 317ARG C 8654 6.729 4.615 9.105 0.2391 -0.2010 0.2658 317ARG O 8655 6.648 4.550 9.168 0.3962 -0.2255 -0.6830 318GLN N 8656 6.814 4.700 9.164 0.4819 -0.1148 -0.8524 318GLN HN 8657 6.880 4.758 9.117 0.3007 2.0050 1.3338 318GLN CA 8658 6.814 4.716 9.308 -0.2898 -0.0093 0.8336 318GLN HA 8659 6.772 4.629 9.356 1.1214 -1.3685 -0.2805 318GLN CB 8660 6.962 4.742 9.339 -0.6138 0.2991 0.4729 318GLN HB1 8661 6.977 4.734 9.449 -2.1331 0.9283 0.7536 318GLN HB2 8662 6.985 4.845 9.304 1.4617 -0.4328 -0.4782 318GLN CG 8663 7.055 4.636 9.275 0.0139 -0.1422 0.8031 318GLN HG1 8664 7.153 4.654 9.323 0.2697 -0.8801 0.5810 318GLN HG2 8665 7.066 4.651 9.165 1.4341 -0.1867 0.9232 318GLN CD 8666 7.010 4.494 9.301 -0.0862 -0.4794 -0.9107 318GLN OE1 8667 6.980 4.450 9.414 -0.0893 -0.4040 -0.0888 318GLN NE2 8668 7.012 4.411 9.199 0.7615 -0.5278 0.4209 318GLN HE21 8669 6.984 4.316 9.214 0.7492 -0.5617 0.1868 318GLN HE22 8670 7.050 4.446 9.114 1.1288 1.9880 1.5350 318GLN C 8671 6.740 4.836 9.355 -0.0935 0.1117 -0.1675 318GLN O 8672 6.735 4.855 9.480 0.4341 -0.0200 0.0757 319ALA N 8673 6.686 4.918 9.260 0.9854 -0.1794 -0.0053 319ALA HN 8674 6.697 4.900 9.163 -0.9309 0.0142 -0.2802 319ALA CA 8675 6.599 5.031 9.292 0.6609 0.0417 0.3605 319ALA HA 8676 6.535 4.999 9.373 -0.0028 -1.2692 -0.6645 319ALA CB 8677 6.681 5.162 9.313 0.5292 0.3817 -0.2569 319ALA HB1 8678 6.727 5.198 9.218 0.2427 1.6085 0.0548 319ALA HB2 8679 6.769 5.135 9.375 0.8183 -0.1554 -0.8932 319ALA HB3 8680 6.616 5.238 9.361 -1.6896 -1.1227 -0.7114 319ALA C 8681 6.506 5.054 9.178 0.2611 0.7060 -1.1121 319ALA O 8682 6.535 5.022 9.064 -0.3269 -0.1329 0.0689 319ALA NT 8683 6.382 5.102 9.205 -0.5759 -0.3286 0.0212 319ALA HNT 8684 6.365 5.125 9.301 0.7257 -1.2629 0.5026 319ALA CAT 8685 6.271 5.101 9.111 -0.8739 -0.0403 0.0008 319ALA HT1 8686 6.265 5.203 9.067 3.6811 0.5966 0.3860 319ALA HT2 8687 6.174 5.088 9.163 -0.4039 1.1741 1.2297 319ALA HT3 8688 6.283 5.021 9.034 1.6689 -0.6763 0.9351 17SER CAY 8689 1.629 8.013 4.242 -0.3439 0.0189 0.0549 17SER HY1 8690 1.593 7.934 4.312 -2.3978 -1.3116 -2.3521 17SER HY2 8691 1.569 7.999 4.150 -1.5380 -2.8561 1.1497 17SER HY3 8692 1.580 8.098 4.294 -1.0721 -0.1214 -0.3897 17SER CY 8693 1.769 8.033 4.211 0.5438 0.4785 0.2468 17SER OY 8694 1.812 8.130 4.154 0.2493 -0.1203 -0.2483 17SER N 8695 1.845 7.927 4.255 0.3609 0.2243 -0.2660 17SER HN 8696 1.794 7.847 4.287 -0.1880 -0.1715 -2.0126 17SER CA 8697 1.990 7.916 4.234 -0.0342 0.1474 0.6661 17SER HA 8698 2.009 7.984 4.152 0.0509 -0.6269 0.0359 17SER CB 8699 2.082 7.946 4.356 -0.0140 -0.2329 -0.0993 17SER HB1 8700 2.186 7.931 4.322 -0.1820 -1.7231 -0.0195 17SER HB2 8701 2.054 7.869 4.432 -1.1638 1.0683 0.8489 17SER OG 8702 2.056 8.073 4.414 0.1768 -0.3118 -0.3664 17SER HG1 8703 1.963 8.079 4.438 0.6158 0.9382 1.2510 17SER C 8704 2.020 7.782 4.179 -0.2895 -0.9428 -0.1406 17SER O 8705 1.961 7.680 4.206 -0.3617 -0.4460 0.2065 18GLU N 8706 2.132 7.774 4.108 0.3060 0.0405 -0.7617 18GLU HN 8707 2.193 7.847 4.079 1.6495 -0.6798 0.1509 18GLU CA 8708 2.163 7.649 4.035 -0.5095 1.1395 -0.4456 18GLU HA 8709 2.074 7.625 3.980 0.0871 1.5433 -1.6180 18GLU CB 8710 2.282 7.675 3.946 -0.7143 0.3408 0.1212 18GLU HB1 8711 2.320 7.579 3.905 0.2351 0.0114 1.6928 18GLU HB2 8712 2.369 7.719 3.999 -1.3274 2.3519 -0.4543 18GLU CG 8713 2.252 7.756 3.822 -0.2265 -0.3768 0.6154 18GLU HG1 8714 2.182 7.837 3.849 0.7326 0.4405 0.7163 18GLU HG2 8715 2.192 7.697 3.749 -1.7406 -0.0349 1.5476 18GLU CD 8716 2.373 7.805 3.743 0.0370 0.1556 -0.2766 18GLU OE1 8717 2.485 7.763 3.780 -0.2180 -0.2523 -0.3637 18GLU OE2 8718 2.338 7.884 3.648 -0.3543 0.0965 0.4216 18GLU C 8719 2.203 7.532 4.127 -0.2827 0.4024 -0.0922 18GLU O 8720 2.294 7.547 4.212 0.1069 0.3171 0.0822 19CYS N 8721 2.143 7.418 4.102 -0.2244 0.3233 0.1784 19CYS HN 8722 2.064 7.416 4.041 -1.9151 1.0526 2.1980 19CYS CA 8723 2.181 7.287 4.150 -0.1105 0.2489 -0.2971 19CYS HA 8724 2.191 7.291 4.257 1.5778 -2.0167 -0.2961 19CYS CB 8725 2.080 7.168 4.124 0.0686 0.5732 -0.3217 19CYS HB1 8726 2.073 7.157 4.013 0.7373 1.1180 -0.4286 19CYS HB2 8727 1.984 7.208 4.164 0.0235 1.3519 -1.1681 19CYS SG 8728 2.107 7.006 4.209 0.2555 0.2244 0.2431 19CYS C 8729 2.321 7.253 4.095 0.1472 -0.5351 0.2220 19CYS O 8730 2.337 7.233 3.973 -0.0502 -0.7147 -0.4397 20GLU N 8731 2.423 7.236 4.177 0.5224 0.2781 0.2744 20GLU HN 8732 2.416 7.235 4.276 -1.1308 0.0494 0.1699 20GLU CA 8733 2.559 7.201 4.126 0.0364 -1.0724 -0.3076 20GLU HA 8734 2.562 7.110 4.069 0.3075 -2.3179 1.6012 20GLU CB 8735 2.629 7.331 4.062 0.2685 -0.1858 0.1402 20GLU HB1 8736 2.573 7.345 3.968 -1.1917 0.5570 1.0803 20GLU HB2 8737 2.736 7.309 4.040 0.5681 1.6340 -0.4196 20GLU CG 8738 2.637 7.460 4.148 0.5012 -0.2872 -0.6598 20GLU HG1 8739 2.714 7.434 4.223 0.1445 -1.7045 -0.7394 20GLU HG2 8740 2.540 7.498 4.187 2.1729 2.9246 0.7191 20GLU CD 8741 2.691 7.579 4.065 0.7528 0.5883 -0.1308 20GLU OE1 8742 2.667 7.696 4.106 0.2616 -0.4369 -0.2976 20GLU OE2 8743 2.759 7.559 3.965 0.4638 -0.0214 -0.2550 20GLU C 8744 2.641 7.158 4.248 0.4440 0.1883 -0.1620 20GLU O 8745 2.583 7.148 4.353 0.1575 0.1266 0.2846 21TYR N 8746 2.768 7.127 4.234 -0.1734 -0.3234 -0.2120 21TYR HN 8747 2.820 7.141 4.150 -1.0559 -1.1629 -0.9258 21TYR CA 8748 2.851 7.064 4.334 0.1054 0.0182 -0.4801 21TYR HA 8749 2.786 7.008 4.399 -0.0206 0.1958 -0.4545 21TYR CB 8750 2.922 6.943 4.265 0.2061 -0.5153 -0.0315 21TYR HB1 8751 2.986 6.890 4.339 1.5368 0.5911 -0.3375 21TYR HB2 8752 2.997 6.980 4.191 -0.4042 0.6098 -0.1149 21TYR CG 8753 2.826 6.837 4.215 -0.1872 0.0313 -0.6987 21TYR CD1 8754 2.759 6.861 4.098 -0.5423 0.5174 -0.6848 21TYR HD1 8755 2.785 6.938 4.028 0.2506 -1.0913 -2.2533 21TYR CE1 8756 2.655 6.775 4.065 0.2933 -0.3263 -0.2575 21TYR HE1 8757 2.597 6.789 3.975 -1.0760 0.2099 0.6628 21TYR CZ 8758 2.635 6.655 4.143 -0.7047 0.1201 0.4492 21TYR OH 8759 2.533 6.557 4.113 -0.4378 -0.2648 0.3846 21TYR HH 8760 2.559 6.478 4.160 -0.5776 -0.3412 0.3322 21TYR CD2 8761 2.801 6.727 4.296 -0.3937 -0.6945 0.5254 21TYR HD2 8762 2.851 6.713 4.391 0.5815 0.6450 0.2416 21TYR CE2 8763 2.701 6.627 4.260 -0.1996 0.0338 -0.3242 21TYR HE2 8764 2.679 6.554 4.336 -0.9624 0.9011 0.3092 21TYR C 8765 2.939 7.166 4.401 0.9148 -0.0361 -0.1511 21TYR O 8766 2.986 7.128 4.509 -0.1458 -0.1335 0.3601 22THR N 8767 2.957 7.292 4.348 0.5757 0.0588 0.4457 22THR HN 8768 2.939 7.304 4.250 0.7382 0.5391 0.4698 22THR CA 8769 3.021 7.411 4.406 0.2580 0.1066 -0.6137 22THR HA 8770 3.122 7.392 4.371 -0.6097 -0.9832 -2.6802 22THR CB 8771 2.986 7.543 4.343 0.7930 -0.0650 -0.4282 22THR HB 8772 2.983 7.526 4.233 -0.8947 -0.6388 -0.3151 22THR OG1 8773 3.078 7.649 4.362 0.0133 -0.5238 0.2826 22THR HG1 8774 3.092 7.695 4.279 -0.6518 1.4764 1.2289 22THR CG2 8775 2.857 7.609 4.386 0.1187 0.2316 1.0320 22THR HG21 8776 2.867 7.643 4.491 -1.0286 0.1578 1.1826 22THR HG22 8777 2.773 7.536 4.374 -1.8384 2.5904 -0.6973 22THR HG23 8778 2.834 7.693 4.318 1.6700 -1.9829 -2.5314 22THR C 8779 3.041 7.416 4.552 0.6425 -0.0564 -0.5287 22THR O 8780 2.948 7.414 4.632 -0.1352 0.7791 -0.3070 23ASP N 8781 3.170 7.431 4.596 -0.4539 -0.1003 -0.7081 23ASP HN 8782 3.234 7.433 4.520 -1.7315 1.9852 -1.8115 23ASP CA 8783 3.210 7.473 4.727 0.0016 0.0087 -0.2157 23ASP HA 8784 3.140 7.427 4.795 0.6153 2.2794 2.0979 23ASP CB 8785 3.357 7.420 4.770 -0.7550 0.0067 0.4621 23ASP HB1 8786 3.346 7.310 4.769 -2.2020 0.0922 -1.8540 23ASP HB2 8787 3.388 7.463 4.868 -0.6915 -0.2899 0.5718 23ASP CG 8788 3.469 7.449 4.664 0.0058 -0.3040 -0.9962 23ASP OD1 8789 3.445 7.523 4.573 -0.1552 -1.1020 0.5622 23ASP OD2 8790 3.589 7.407 4.682 0.2996 -0.1712 -0.1241 23ASP C 8791 3.196 7.624 4.757 -0.3836 1.0088 0.3699 23ASP O 8792 3.215 7.668 4.869 0.6329 -0.8521 0.5779 24TRP N 8793 3.166 7.698 4.649 0.1669 -0.4789 -0.5885 24TRP HN 8794 3.159 7.646 4.565 1.0884 -1.4970 -0.0636 24TRP CA 8795 3.166 7.842 4.638 0.4088 -0.7656 -0.4945 24TRP HA 8796 3.122 7.868 4.543 0.7565 -1.1267 -0.7542 24TRP CB 8797 3.075 7.921 4.741 0.1037 -0.0169 -0.5600 24TRP HB1 8798 3.076 8.030 4.719 -3.4485 0.0808 -0.8646 24TRP HB2 8799 3.105 7.913 4.848 -0.3568 1.9012 -0.2415 24TRP CG 8800 2.922 7.883 4.738 -0.5119 0.2975 -1.2243 24TRP CD1 8801 2.843 7.866 4.632 -0.1025 -0.3416 0.0168 24TRP HD1 8802 2.873 7.883 4.529 0.0223 -1.7087 -0.2003 24TRP NE1 8803 2.718 7.823 4.664 0.5553 0.3379 0.1791 24TRP HE1 8804 2.644 7.800 4.604 1.3041 0.1914 -0.7201 24TRP CE2 8805 2.714 7.810 4.794 -0.7026 -0.1117 0.0447 24TRP CD2 8806 2.842 7.840 4.850 0.8357 0.4173 -0.5889 24TRP CE3 8807 2.863 7.839 4.988 0.1058 0.4254 -0.0836 24TRP HE3 8808 2.956 7.877 5.029 0.2566 -1.3285 1.3138 24TRP CZ3 8809 2.757 7.790 5.062 0.3564 -0.3109 -0.5611 24TRP HZ3 8810 2.765 7.771 5.168 1.0238 -3.5164 -1.0745 24TRP CZ2 8811 2.619 7.750 4.872 -1.3085 -0.8487 -0.7173 24TRP HZ2 8812 2.520 7.726 4.834 -1.9860 2.6412 -1.4601 24TRP CH2 8813 2.638 7.749 5.011 -0.6768 -0.6884 0.3748 24TRP HH2 8814 2.568 7.705 5.081 0.2299 -2.1054 0.4474 24TRP C 8815 3.309 7.888 4.649 -0.3703 -0.4758 -0.5402 24TRP O 8816 3.336 8.007 4.669 -0.0740 -0.1184 0.0947 25LYS N 8817 3.409 7.798 4.625 0.3672 0.4814 -0.5111 25LYS HN 8818 3.398 7.704 4.594 -2.2293 -0.0557 1.6720 25LYS CA 8819 3.551 7.836 4.644 0.5092 0.3963 -1.4542 25LYS HA 8820 3.614 7.750 4.625 1.8658 0.7985 0.8869 25LYS CB 8821 3.607 7.937 4.541 -0.3537 0.1611 -0.2410 25LYS HB1 8822 3.710 7.969 4.567 0.1202 -0.1778 -1.5873 25LYS HB2 8823 3.547 8.030 4.532 -1.9593 -1.0069 -2.5599 25LYS CG 8824 3.605 7.879 4.397 -0.5096 -0.4005 -0.1375 25LYS HG1 8825 3.622 7.963 4.327 -0.7145 0.5473 0.9310 25LYS HG2 8826 3.501 7.847 4.372 -0.5461 0.7565 -1.5421 25LYS CD 8827 3.700 7.760 4.385 -0.4294 0.2545 -0.0300 25LYS HD1 8828 3.666 7.672 4.444 -1.5187 1.5691 1.3637 25LYS HD2 8829 3.802 7.779 4.425 0.7076 -2.0725 -1.5801 25LYS CE 8830 3.719 7.704 4.242 -0.0996 0.3294 0.9162 25LYS HE1 8831 3.623 7.667 4.201 0.0772 1.9009 -1.0605 25LYS HE2 8832 3.793 7.621 4.238 -0.5896 -0.0834 0.1446 25LYS NZ 8833 3.771 7.815 4.158 0.1080 0.4371 -0.0596 25LYS HZ1 8834 3.852 7.862 4.203 -0.8724 0.3565 1.9048 25LYS HZ2 8835 3.692 7.883 4.149 -1.2261 -1.1530 -0.7968 25LYS HZ3 8836 3.803 7.779 4.066 0.8352 -0.8737 0.6821 25LYS C 8837 3.582 7.859 4.793 -0.3318 -0.6798 0.2019 25LYS O 8838 3.686 7.918 4.828 -0.2723 0.1219 -0.0443 26SER N 8839 3.501 7.811 4.887 -0.1365 0.1533 -0.3958 26SER HN 8840 3.423 7.758 4.855 0.7850 -0.6271 -1.4491 26SER CA 8841 3.516 7.826 5.033 -0.5567 -0.3327 0.3218 26SER HA 8842 3.530 7.933 5.043 -3.7553 0.2934 -0.7128 26SER CB 8843 3.391 7.791 5.120 0.3063 0.4809 0.3180 26SER HB1 8844 3.396 7.829 5.224 0.8297 -3.3999 1.8816 26SER HB2 8845 3.376 7.681 5.114 0.7730 0.2297 2.6275 26SER OG 8846 3.278 7.840 5.049 0.0323 0.1434 -0.3077 26SER HG1 8847 3.250 7.774 4.986 -1.0966 0.6860 -0.4118 26SER C 8848 3.646 7.760 5.069 0.0969 -0.3186 -0.7224 26SER O 8849 3.678 7.647 5.039 -0.1271 0.3356 0.3507 27SER N 8850 3.719 7.823 5.156 -0.6925 0.1546 0.0670 27SER HN 8851 3.696 7.909 5.202 1.1568 1.0660 -0.5884 27SER CA 8852 3.855 7.778 5.195 -0.0876 -0.7155 0.4518 27SER HA 8853 3.853 7.682 5.245 -0.3592 -1.8528 -1.6302 27SER CB 8854 3.972 7.784 5.083 -0.0108 0.2331 -0.2878 27SER HB1 8855 3.971 7.687 5.028 3.2870 -0.7568 1.1642 27SER HB2 8856 4.076 7.783 5.122 0.8271 -0.4656 -2.4008 27SER OG 8857 3.962 7.896 4.999 0.1905 -0.3831 -0.1067 27SER HG1 8858 3.902 7.874 4.927 1.5534 -0.8051 -1.1663 27SER C 8859 3.909 7.876 5.299 -0.2618 -0.2655 -0.7148 27SER O 8860 4.011 7.946 5.273 -0.1744 0.0078 -0.5256 28GLY N 8861 3.842 7.870 5.420 0.1967 -0.0661 0.1862 28GLY HN 8862 3.763 7.810 5.426 -1.1683 1.3678 -1.9534 28GLY CA 8863 3.888 7.954 5.533 -0.3366 -0.0486 -0.1852 28GLY HA1 8864 3.849 7.909 5.624 1.8251 -0.6493 0.5096 28GLY HA2 8865 3.858 8.052 5.502 -0.0978 -0.3707 -1.4630 28GLY C 8866 4.036 7.960 5.572 -0.3132 0.3816 0.7361 28GLY O 8867 4.107 7.857 5.586 -0.1560 -0.3158 0.5571 29ALA N 8868 4.084 8.079 5.605 0.0326 0.3901 -0.2182 29ALA HN 8869 4.028 8.161 5.601 0.4447 0.8276 1.7600 29ALA CA 8870 4.212 8.108 5.659 -0.4096 -0.1648 0.3927 29ALA HA 8871 4.286 8.037 5.627 -0.2483 -0.4851 1.4663 29ALA CB 8872 4.245 8.251 5.621 -0.5989 0.2270 0.7059 29ALA HB1 8873 4.256 8.250 5.511 -3.2968 -2.4798 0.3393 29ALA HB2 8874 4.339 8.285 5.670 -1.1185 -0.4689 2.2453 29ALA HB3 8875 4.161 8.320 5.643 -1.0667 0.3272 -1.2191 29ALA C 8876 4.207 8.108 5.814 -0.7490 -0.0010 -0.1442 29ALA O 8877 4.305 8.088 5.889 -1.2759 -0.7086 -0.4740 30LEU N 8878 4.085 8.122 5.873 -0.6694 0.0171 0.2057 30LEU HN 8879 4.010 8.132 5.808 -0.2024 0.8121 -0.2243 30LEU CA 8880 4.051 8.095 6.008 0.0032 0.1487 0.4031 30LEU HA 8881 4.114 8.157 6.071 0.6315 0.4708 -0.5160 30LEU CB 8882 3.912 8.141 6.034 0.7854 -0.1795 -0.1853 30LEU HB1 8883 3.841 8.096 5.961 -0.7891 1.9649 -0.0598 30LEU HB2 8884 3.913 8.249 6.008 0.3548 -0.3235 -0.8217 30LEU CG 8885 3.845 8.122 6.175 -0.2449 -0.4957 0.1733 30LEU HG 8886 3.933 8.141 6.240 0.5742 -0.4890 -0.9139 30LEU CD1 8887 3.736 8.236 6.184 -0.7503 0.8534 0.0705 30LEU HD11 8888 3.697 8.227 6.288 -2.1374 0.1440 -0.4964 30LEU HD12 8889 3.650 8.220 6.116 -0.5749 0.8358 -0.1474 30LEU HD13 8890 3.763 8.343 6.169 2.2108 -0.0676 -2.0827 30LEU CD2 8891 3.774 7.986 6.200 0.5250 0.2305 0.4921 30LEU HD21 8892 3.684 7.982 6.135 0.4849 -0.1527 0.5679 30LEU HD22 8893 3.746 7.984 6.308 -0.6857 3.4692 0.3428 30LEU HD23 8894 3.836 7.899 6.171 -0.7204 -0.3434 -0.5316 30LEU C 8895 4.078 7.952 6.053 -0.6138 0.7422 0.4228 30LEU O 8896 4.132 7.928 6.160 -0.3105 0.0202 0.0668 31ILE N 8897 4.047 7.859 5.963 0.1308 -0.1553 0.7354 31ILE HN 8898 4.007 7.884 5.876 -0.6258 0.1446 1.1591 31ILE CA 8899 4.048 7.713 5.991 0.4675 0.0855 0.0878 31ILE HA 8900 3.995 7.688 6.081 1.9657 -1.9438 0.4743 31ILE CB 8901 3.960 7.653 5.884 0.2811 0.3004 0.0173 31ILE HB 8902 4.000 7.675 5.782 -1.3813 -0.6190 -0.8653 31ILE CG2 8903 3.962 7.499 5.909 0.1432 0.5659 0.2686 31ILE HG21 8904 4.057 7.452 5.876 -1.0855 -0.7661 -1.5550 31ILE HG22 8905 3.888 7.443 5.848 2.2505 -2.6100 0.3538 31ILE HG23 8906 3.935 7.473 6.014 -0.4193 -2.0643 -0.4485 31ILE CG1 8907 3.809 7.695 5.880 -0.2135 0.3775 -0.9690 31ILE HG11 8908 3.812 7.806 5.882 -0.7899 0.3887 1.3085 31ILE HG12 8909 3.752 7.672 5.972 0.3638 -0.2844 -0.7603 31ILE CD 8910 3.727 7.637 5.760 -0.2263 0.0889 0.0173 31ILE HD1 8911 3.789 7.620 5.670 0.5137 -4.3747 1.1176 31ILE HD2 8912 3.641 7.699 5.727 -0.2916 -0.3387 -0.6340 31ILE HD3 8913 3.693 7.535 5.785 -0.5857 -0.0389 -0.9456 31ILE C 8914 4.187 7.656 6.022 -0.3964 0.0504 0.0009 31ILE O 8915 4.197 7.584 6.120 -0.7650 -0.0491 -0.1115 32PRO N 8916 4.303 7.692 5.959 -0.2091 -0.0886 -0.7605 32PRO CD 8917 4.307 7.739 5.821 0.1697 -0.4277 -0.0742 32PRO HD1 8918 4.233 7.819 5.800 -0.3350 0.1170 3.3276 32PRO HD2 8919 4.284 7.652 5.755 0.1258 1.9083 -3.4127 32PRO CA 8920 4.435 7.649 6.000 0.1093 -0.2637 -0.8614 32PRO HA 8921 4.424 7.548 6.036 -0.9846 -0.4215 -1.6105 32PRO CB 8922 4.524 7.672 5.880 0.5348 -0.6364 0.4076 32PRO HB1 8923 4.539 7.570 5.838 -0.9293 -0.8671 0.3921 32PRO HB2 8924 4.624 7.713 5.906 -0.0576 1.2129 -0.1066 32PRO CG 8925 4.447 7.770 5.790 0.0504 -0.2457 -0.2537 32PRO HG1 8926 4.472 7.873 5.822 -0.9168 -0.1734 0.3224 32PRO HG2 8927 4.479 7.755 5.685 4.1562 0.0348 0.7771 32PRO C 8928 4.473 7.726 6.120 0.3998 0.0703 0.5993 32PRO O 8929 4.540 7.666 6.200 -0.2380 0.0854 -0.4841 33ALA N 8930 4.446 7.856 6.133 -0.0868 0.5801 0.2956 33ALA HN 8931 4.399 7.907 6.061 2.5595 0.8110 -1.4207 33ALA CA 8932 4.490 7.933 6.249 0.2791 0.0930 0.4833 33ALA HA 8933 4.597 7.919 6.245 0.2743 -0.3254 1.4834 33ALA CB 8934 4.454 8.084 6.234 0.0162 -0.9208 -0.9567 33ALA HB1 8935 4.347 8.094 6.261 -0.2846 -0.4129 -2.2915 33ALA HB2 8936 4.478 8.101 6.127 -0.6570 0.4555 -0.9093 33ALA HB3 8937 4.508 8.156 6.299 -0.4069 -1.7115 0.3070 33ALA C 8938 4.427 7.889 6.382 -0.7115 -0.2122 0.3739 33ALA O 8939 4.500 7.883 6.479 -0.2598 -0.1774 0.2335 34ILE N 8940 4.294 7.850 6.385 0.0214 0.5122 0.0461 34ILE HN 8941 4.232 7.862 6.308 1.1929 2.3852 -0.6795 34ILE CA 8942 4.230 7.791 6.500 0.0277 -0.2237 0.2569 34ILE HA 8943 4.266 7.845 6.586 -0.5971 2.7384 -1.2160 34ILE CB 8944 4.081 7.791 6.491 0.1189 0.0831 0.6528 34ILE HB 8945 4.046 7.743 6.398 -0.3891 -1.3606 1.5535 34ILE CG2 8946 4.009 7.708 6.604 -0.5143 -0.1640 0.6262 34ILE HG21 8947 4.060 7.709 6.702 -0.5604 -0.0961 0.6501 34ILE HG22 8948 4.032 7.601 6.582 1.7944 0.1248 1.3831 34ILE HG23 8949 3.898 7.716 6.605 -0.5086 -0.0879 0.8533 34ILE CG1 8950 4.004 7.931 6.495 -0.2012 -0.7704 -0.1935 34ILE HG11 8951 3.894 7.911 6.494 -0.3845 -0.1845 2.3560 34ILE HG12 8952 4.040 7.991 6.408 2.5500 -3.5061 -1.1296 34ILE CD 8953 4.034 8.020 6.619 0.1001 0.5112 0.3426 34ILE HD1 8954 4.137 8.062 6.624 0.4933 0.6663 -4.5827 34ILE HD2 8955 4.004 7.958 6.705 -2.6865 1.3772 0.0865 34ILE HD3 8956 3.964 8.107 6.622 -0.7660 -0.1995 2.0159 34ILE C 8957 4.283 7.653 6.521 0.0765 -0.2071 0.8226 34ILE O 8958 4.310 7.624 6.634 -0.2783 -0.3477 -0.4612 35TYR N 8959 4.315 7.575 6.420 -0.1098 -0.0737 -0.3936 35TYR HN 8960 4.302 7.615 6.329 1.5881 1.8785 0.1367 35TYR CA 8961 4.365 7.438 6.441 0.0151 -0.6911 -0.9687 35TYR HA 8962 4.299 7.399 6.516 -0.3546 0.7485 -0.5134 35TYR CB 8963 4.356 7.346 6.309 0.2924 0.3434 -0.1039 35TYR HB1 8964 4.422 7.257 6.313 -0.2157 -0.0407 -0.2066 35TYR HB2 8965 4.399 7.410 6.229 -1.2410 1.7193 0.1251 35TYR CG 8966 4.218 7.306 6.264 0.0073 0.1022 0.3307 35TYR CD1 8967 4.106 7.344 6.337 -0.1453 -0.2738 0.3723 35TYR HD1 8968 4.107 7.415 6.418 -2.1135 1.3279 -0.8926 35TYR CE1 8969 3.975 7.316 6.280 0.1258 -0.0292 0.2097 35TYR HE1 8970 3.890 7.367 6.323 -0.4049 0.4776 -1.3748 35TYR CZ 8971 3.965 7.239 6.167 0.1738 0.8357 0.2031 35TYR OH 8972 3.844 7.215 6.114 0.1286 -0.1029 -0.0056 35TYR HH 8973 3.869 7.176 6.030 -0.9671 -1.1050 0.1049 35TYR CD2 8974 4.202 7.217 6.156 -0.8317 -0.2158 0.3050 35TYR HD2 8975 4.287 7.177 6.102 -0.0899 -1.4489 2.2562 35TYR CE2 8976 4.077 7.179 6.112 0.3225 0.2503 0.1393 35TYR HE2 8977 4.064 7.123 6.021 1.0924 1.1402 -0.5243 35TYR C 8978 4.501 7.434 6.508 -0.3795 0.6231 0.5085 35TYR O 8979 4.526 7.346 6.591 -0.2715 0.7450 -0.3149 36MET N 8980 4.587 7.535 6.475 0.8457 0.4000 -0.2995 36MET HN 8981 4.562 7.599 6.402 -1.6724 -0.4996 -0.3099 36MET CA 8982 4.719 7.548 6.537 0.0741 0.3746 0.4058 36MET HA 8983 4.764 7.450 6.543 -0.8441 -0.1046 -0.2929 36MET CB 8984 4.818 7.639 6.451 0.4776 0.7842 0.0823 36MET HB1 8985 4.895 7.668 6.526 0.4798 1.4909 -0.1834 36MET HB2 8986 4.766 7.733 6.425 -0.0234 0.1230 -1.4098 36MET CG 8987 4.861 7.575 6.318 -0.3244 -0.0400 -0.7588 36MET HG1 8988 4.914 7.651 6.257 -0.0799 -0.3267 -0.9083 36MET HG2 8989 4.770 7.551 6.261 0.1769 -0.8982 -1.2240 36MET SD 8990 4.960 7.416 6.329 0.2869 0.0297 0.4066 36MET CE 8991 4.996 7.434 6.148 0.7288 -0.2073 -0.6267 36MET HE1 8992 4.908 7.424 6.081 0.0839 0.5547 0.0945 36MET HE2 8993 5.066 7.352 6.121 0.7563 0.1720 -1.7878 36MET HE3 8994 5.047 7.532 6.140 1.5474 -0.0564 3.9284 36MET C 8995 4.707 7.591 6.678 -0.3187 -0.2449 -1.0063 36MET O 8996 4.787 7.543 6.766 0.4675 -0.2354 0.0904 37LEU N 8997 4.616 7.689 6.707 -0.7172 -0.5129 -0.2536 37LEU HN 8998 4.558 7.713 6.630 -1.1010 -0.1089 0.1595 37LEU CA 8999 4.603 7.756 6.836 0.0901 0.2253 -0.3430 37LEU HA 9000 4.697 7.785 6.879 0.3947 0.9586 -1.4536 37LEU CB 9001 4.515 7.884 6.814 -0.0521 0.4875 0.2644 37LEU HB1 9002 4.424 7.862 6.756 -0.0631 0.0529 0.4391 37LEU HB2 9003 4.578 7.964 6.769 1.1475 0.3342 1.5689 37LEU CG 9004 4.448 7.940 6.944 -0.5114 -0.2512 -0.4291 37LEU HG 9005 4.402 7.847 6.984 -1.9331 0.2010 -0.9773 37LEU CD1 9006 4.572 7.966 7.036 -0.4172 -0.3298 -0.2496 37LEU HD11 9007 4.646 7.886 7.059 -0.7720 -0.8722 -0.9668 37LEU HD12 9008 4.547 8.010 7.135 0.0972 -1.8799 0.6181 37LEU HD13 9009 4.627 8.049 6.987 0.1278 -0.5529 -0.0272 37LEU CD2 9010 4.348 8.062 6.944 -0.0101 -0.3117 -0.2295 37LEU HD21 9011 4.255 8.032 6.891 -0.6179 -0.6173 0.9723 37LEU HD22 9012 4.398 8.145 6.889 -1.1688 1.2439 0.9555 37LEU HD23 9013 4.322 8.100 7.045 -4.4828 -0.0044 -1.3004 37LEU C 9014 4.548 7.646 6.933 0.7738 0.4197 0.3991 37LEU O 9015 4.591 7.633 7.051 -0.0379 0.7318 0.1857 38VAL N 9016 4.461 7.556 6.886 -0.6378 -0.3906 -0.1428 38VAL HN 9017 4.431 7.559 6.791 0.0184 3.3260 -0.4035 38VAL CA 9018 4.414 7.439 6.961 -0.8636 0.0121 0.3555 38VAL HA 9019 4.362 7.473 7.049 -2.0616 -0.0993 -0.2982 38VAL CB 9020 4.302 7.367 6.883 0.0748 -0.5411 -0.3964 38VAL HB 9021 4.329 7.369 6.775 -0.3633 1.1590 -0.5122 38VAL CG1 9022 4.287 7.219 6.928 0.0616 -0.2267 0.1163 38VAL HG11 9023 4.264 7.222 7.036 -0.4963 -1.7920 0.0670 38VAL HG12 9024 4.372 7.153 6.898 0.3416 -0.3111 1.0651 38VAL HG13 9025 4.193 7.187 6.877 0.7515 -1.5981 -0.3743 38VAL CG2 9026 4.165 7.442 6.886 0.0441 -0.5862 0.8659 38VAL HG21 9027 4.098 7.411 6.968 -2.7915 -0.5777 -1.2961 38VAL HG22 9028 4.118 7.399 6.795 0.8740 0.5357 -0.1219 38VAL HG23 9029 4.169 7.552 6.872 1.1914 -0.9405 -2.5372 38VAL C 9030 4.533 7.349 7.005 0.1059 0.6990 0.5493 38VAL O 9031 4.531 7.292 7.112 -0.4467 0.0026 -0.2754 39PHE N 9032 4.621 7.321 6.914 -0.2672 0.0128 0.8373 39PHE HN 9033 4.611 7.362 6.824 0.3239 -1.2355 0.1712 39PHE CA 9034 4.728 7.229 6.922 -0.1577 -0.5673 -1.3769 39PHE HA 9035 4.685 7.138 6.962 0.8326 0.1836 1.7093 39PHE CB 9036 4.798 7.208 6.790 0.0444 -0.5870 -0.7501 39PHE HB1 9037 4.787 7.305 6.737 -2.5602 -0.1675 0.4161 39PHE HB2 9038 4.728 7.139 6.738 -3.3268 -0.5864 3.2362 39PHE CG 9039 4.939 7.153 6.779 -0.7533 -0.4683 -0.5388 39PHE CD1 9040 4.964 7.026 6.841 -0.0206 0.1195 -0.3310 39PHE HD1 9041 4.889 6.967 6.891 -0.1376 -0.0946 -0.7556 39PHE CE1 9042 5.090 6.970 6.832 0.0265 0.2124 0.8729 39PHE HE1 9043 5.101 6.874 6.881 1.5554 0.5802 1.2981 39PHE CZ 9044 5.193 7.038 6.775 -0.0897 0.4347 0.4765 39PHE HZ 9045 5.287 6.986 6.788 -0.5962 -0.0349 2.7870 39PHE CD2 9046 5.045 7.213 6.709 -0.0373 0.3887 -0.1950 39PHE HD2 9047 5.040 7.311 6.665 3.8182 2.4129 3.1763 39PHE CE2 9048 5.174 7.159 6.709 -0.1152 0.4108 0.6573 39PHE HE2 9049 5.248 7.206 6.646 1.6157 -0.9570 1.5682 39PHE C 9050 4.830 7.269 7.021 -0.5888 -0.7224 -0.6463 39PHE O 9051 4.877 7.188 7.103 0.1072 -0.3601 0.1097 40LEU N 9052 4.863 7.404 7.030 0.3533 1.0126 -0.1879 40LEU HN 9053 4.820 7.472 6.971 -1.0126 -1.0174 -1.6412 40LEU CA 9054 4.950 7.448 7.137 0.1891 -0.5708 -0.5458 40LEU HA 9055 5.037 7.386 7.155 1.9341 1.5378 -1.2727 40LEU CB 9056 5.000 7.596 7.119 -0.1202 -0.3428 0.7572 40LEU HB1 9057 4.911 7.659 7.098 -1.2057 -2.0943 -0.1201 40LEU HB2 9058 5.057 7.580 7.025 -0.7988 3.3777 -0.4699 40LEU CG 9059 5.090 7.665 7.222 -1.4113 0.9354 -0.3806 40LEU HG 9060 5.149 7.741 7.168 -1.4373 1.9871 1.0333 40LEU CD1 9061 5.017 7.745 7.331 -1.2042 0.5400 0.6835 40LEU HD11 9062 4.953 7.830 7.298 -2.7788 0.4922 3.3380 40LEU HD12 9063 5.089 7.798 7.396 -1.6577 -0.0022 1.6544 40LEU HD13 9064 4.961 7.678 7.400 -0.4560 1.1523 1.9070 40LEU CD2 9065 5.191 7.573 7.300 0.4743 -0.4672 0.8076 40LEU HD21 9066 5.270 7.631 7.354 0.2929 2.0871 -1.4729 40LEU HD22 9067 5.235 7.510 7.220 -0.3397 0.7885 -0.6885 40LEU HD23 9068 5.136 7.515 7.377 -0.2333 -3.1300 -1.5513 40LEU C 9069 4.877 7.438 7.270 0.3897 0.1309 0.0873 40LEU O 9070 4.917 7.359 7.356 0.4466 0.5627 -0.1237 41LEU N 9071 4.757 7.500 7.289 -0.5367 0.0602 -0.4810 41LEU HN 9072 4.719 7.561 7.219 0.9168 1.8481 0.1900 41LEU CA 9073 4.685 7.511 7.414 0.4664 0.7372 0.6458 41LEU HA 9074 4.750 7.561 7.484 0.0676 0.7072 1.0462 41LEU CB 9075 4.549 7.590 7.384 0.9123 0.8806 -1.0414 41LEU HB1 9076 4.487 7.579 7.475 2.0820 -0.8134 -0.3965 41LEU HB2 9077 4.500 7.541 7.297 0.8092 -0.1911 -0.3916 41LEU CG 9078 4.567 7.741 7.365 0.3748 0.0338 0.7669 41LEU HG 9079 4.625 7.738 7.270 -1.3380 -0.8554 -0.2887 41LEU CD1 9080 4.436 7.810 7.333 0.4805 1.0057 0.9297 41LEU HD11 9081 4.394 7.783 7.233 2.0867 -0.3420 0.5788 41LEU HD12 9082 4.437 7.921 7.328 -3.3437 1.1552 -2.8252 41LEU HD13 9083 4.353 7.795 7.405 -0.5221 1.3623 -0.1198 41LEU CD2 9084 4.638 7.803 7.486 0.1360 -0.3242 -0.4766 41LEU HD21 9085 4.600 7.908 7.493 0.5673 -0.2546 1.3459 41LEU HD22 9086 4.747 7.786 7.469 0.0588 -4.0352 1.7489 41LEU HD23 9087 4.609 7.765 7.586 0.6807 0.4779 -0.0011 41LEU C 9088 4.646 7.378 7.476 0.3617 0.0440 -0.1851 41LEU O 9089 4.650 7.351 7.595 0.5102 0.4864 -0.2171 42GLY N 9090 4.597 7.294 7.380 0.4680 0.1563 0.4037 42GLY HN 9091 4.584 7.327 7.286 -1.8213 -0.4932 0.4190 42GLY CA 9092 4.557 7.151 7.400 -0.0250 -0.2617 -0.0965 42GLY HA1 9093 4.512 7.112 7.310 -0.8954 -1.9268 0.9927 42GLY HA2 9094 4.481 7.157 7.477 -1.0002 2.8194 -1.1464 42GLY C 9095 4.663 7.061 7.445 0.4924 0.5974 -0.0026 42GLY O 9096 4.647 6.980 7.538 -0.0414 -0.3093 -0.9034 43THR N 9097 4.784 7.063 7.384 -0.1651 -0.6012 -0.1225 43THR HN 9098 4.812 7.142 7.330 0.6853 -0.4645 0.4938 43THR CA 9099 4.901 6.984 7.429 0.6357 0.9531 -0.0423 43THR HA 9100 4.862 6.883 7.434 1.8497 0.3072 -2.4130 43THR CB 9101 5.021 6.977 7.328 -0.3668 0.3727 -0.1024 43THR HB 9102 5.101 6.924 7.384 -0.6923 -0.6391 -0.5697 43THR OG1 9103 5.057 7.108 7.291 0.0545 -0.3974 0.2098 43THR HG1 9104 4.982 7.144 7.242 0.1015 2.9951 2.3583 43THR CG2 9105 4.995 6.888 7.203 0.5293 -0.1041 0.5469 43THR HG21 9106 4.915 6.814 7.223 -0.2915 -0.0794 -2.2759 43THR HG22 9107 5.088 6.843 7.163 -0.1891 -0.0551 -1.2863 43THR HG23 9108 4.949 6.952 7.125 3.2965 0.2023 -0.9367 43THR C 9109 4.943 7.018 7.573 0.5230 -0.3487 0.8687 43THR O 9110 4.953 6.944 7.669 -0.5403 0.4396 -0.0959 44THR N 9111 4.963 7.152 7.589 0.5653 0.3120 0.0304 44THR HN 9112 4.959 7.220 7.516 1.6220 2.5468 1.9561 44THR CA 9113 5.019 7.207 7.704 -0.4983 -0.3518 -0.1697 44THR HA 9114 5.111 7.156 7.731 0.6556 1.0328 -1.3200 44THR CB 9115 5.054 7.359 7.694 -0.1156 -0.2658 -0.0485 44THR HB 9116 5.067 7.398 7.798 0.3132 -0.1891 -0.1302 44THR OG1 9117 4.960 7.441 7.625 -0.4079 0.1713 0.4241 44THR HG1 9118 4.977 7.411 7.535 0.4297 -1.5967 1.1331 44THR CG2 9119 5.184 7.369 7.611 0.0669 -0.6404 0.6169 44THR HG21 9120 5.187 7.321 7.511 0.0949 -0.0758 0.3484 44THR HG22 9121 5.269 7.322 7.666 1.9174 0.6724 -0.9900 44THR HG23 9122 5.225 7.472 7.608 3.2546 -1.7781 0.1890 44THR C 9123 4.923 7.194 7.817 0.0879 0.3000 -0.4977 44THR O 9124 4.953 7.158 7.931 0.5878 0.5431 0.1879 45GLY N 9125 4.793 7.208 7.787 -0.0426 -0.2863 -0.2171 45GLY HN 9126 4.767 7.238 7.695 -0.5679 1.1388 0.3698 45GLY CA 9127 4.688 7.189 7.887 -0.0506 1.2533 -0.0115 45GLY HA1 9128 4.597 7.218 7.837 0.1384 -0.6021 -1.5120 45GLY HA2 9129 4.703 7.256 7.971 -0.3976 1.4241 -0.0827 45GLY C 9130 4.656 7.054 7.935 -0.3413 -0.0530 -0.5683 45GLY O 9131 4.648 7.029 8.052 -0.0836 0.2268 0.1587 46ASN N 9132 4.648 6.955 7.844 0.3622 -0.4876 -0.4920 46ASN HN 9133 4.656 6.980 7.748 -0.0011 0.7536 -0.2147 46ASN CA 9134 4.630 6.811 7.877 0.1949 -0.2116 -0.2691 46ASN HA 9135 4.558 6.801 7.957 0.5914 -1.2109 -0.0245 46ASN CB 9136 4.592 6.730 7.753 -0.2983 -0.3139 -0.1319 46ASN HB1 9137 4.592 6.620 7.762 0.6841 -0.4061 -1.0164 46ASN HB2 9138 4.656 6.767 7.670 -0.1231 0.6891 0.4317 46ASN CG 9139 4.447 6.769 7.726 -0.3226 -0.2570 0.3846 46ASN OD1 9140 4.359 6.759 7.811 -0.7561 0.1146 -0.1378 46ASN ND2 9141 4.421 6.827 7.604 0.2809 0.1660 -0.2930 46ASN HD21 9142 4.500 6.866 7.558 1.6314 -0.9504 0.9799 46ASN HD22 9143 4.328 6.861 7.587 1.2379 1.5602 -3.5336 46ASN C 9144 4.752 6.753 7.945 -0.0117 -0.0419 0.4660 46ASN O 9145 4.742 6.671 8.035 0.2729 -0.0414 0.4295 47GLY N 9146 4.872 6.798 7.907 0.2552 0.6242 -0.0856 47GLY HN 9147 4.889 6.860 7.831 2.5193 -0.1352 -0.2961 47GLY CA 9148 5.003 6.781 7.965 0.1668 0.2123 0.5588 47GLY HA1 9149 5.068 6.833 7.896 -0.6502 -0.6476 -0.8896 47GLY HA2 9150 5.025 6.677 7.987 1.1543 0.5872 1.4671 47GLY C 9151 5.019 6.842 8.109 -0.2141 0.2071 0.3158 47GLY O 9152 5.071 6.777 8.200 0.1304 0.2617 -0.4279 48LEU N 9153 4.968 6.963 8.131 0.1414 -0.2857 -0.5656 48LEU HN 9154 4.916 7.010 8.060 -0.2604 -3.1678 -2.3462 48LEU CA 9155 4.948 7.016 8.262 0.1506 0.5542 -0.2986 48LEU HA 9156 5.043 7.006 8.312 -0.5636 0.0516 1.0360 48LEU CB 9157 4.909 7.170 8.256 -0.6031 0.2637 0.1713 48LEU HB1 9158 4.811 7.168 8.202 -2.4291 -1.2675 3.2505 48LEU HB2 9159 4.994 7.218 8.203 0.5443 -1.3043 0.5097 48LEU CG 9160 4.901 7.251 8.385 -0.3348 -0.3903 0.2111 48LEU HG 9161 4.901 7.355 8.347 -0.1499 -0.0573 1.0981 48LEU CD1 9162 4.771 7.236 8.460 -0.1361 0.1873 0.2952 48LEU HD11 9163 4.787 7.296 8.553 2.3031 -1.1257 0.8130 48LEU HD12 9164 4.750 7.131 8.489 0.5225 -0.0705 -0.1546 48LEU HD13 9165 4.693 7.280 8.394 0.4210 1.4258 0.4302 48LEU CD2 9166 5.025 7.212 8.470 -0.0801 -0.7615 -0.0527 48LEU HD21 9167 5.035 7.296 8.542 -0.3368 -1.1534 0.4416 48LEU HD22 9168 5.107 7.203 8.395 0.7926 -1.0219 0.9106 48LEU HD23 9169 5.013 7.119 8.529 -0.5798 -0.3369 0.5270 48LEU C 9170 4.855 6.933 8.351 -0.5634 0.2486 0.7619 48LEU O 9171 4.899 6.896 8.465 0.5078 0.1265 0.3355 49VAL N 9172 4.740 6.886 8.307 0.4990 -0.4530 0.2580 49VAL HN 9173 4.699 6.912 8.219 -1.0037 -2.5036 0.2807 49VAL CA 9174 4.653 6.800 8.386 0.3345 0.0800 0.6450 49VAL HA 9175 4.635 6.842 8.484 0.7032 -0.3951 0.9221 49VAL CB 9176 4.520 6.770 8.305 -0.4130 -0.5769 0.8079 49VAL HB 9177 4.539 6.772 8.196 -4.6002 2.2479 -0.1393 49VAL CG1 9178 4.458 6.638 8.347 -0.2204 -0.2553 -0.5809 49VAL HG11 9179 4.440 6.635 8.457 0.2856 1.5334 -0.4302 49VAL HG12 9180 4.523 6.549 8.333 0.0480 -0.6539 2.4751 49VAL HG13 9181 4.369 6.623 8.283 -1.5583 0.9973 0.8924 49VAL CG2 9182 4.414 6.886 8.316 -0.1249 -0.0771 -0.0945 49VAL HG21 9183 4.478 6.974 8.340 1.5620 -1.5923 1.2779 49VAL HG22 9184 4.353 6.868 8.407 -0.3907 1.5337 0.0725 49VAL HG23 9185 4.357 6.893 8.221 0.5689 2.5206 -0.4126 49VAL C 9186 4.724 6.665 8.421 -0.1412 0.2623 -0.4290 49VAL O 9187 4.732 6.618 8.533 -0.3260 0.7498 -0.9746 50LEU N 9188 4.781 6.601 8.318 -0.5218 -0.2959 0.1552 50LEU HN 9189 4.753 6.649 8.235 -0.2298 1.7245 1.1520 50LEU CA 9190 4.843 6.472 8.326 0.4561 -0.1300 0.0066 50LEU HA 9191 4.762 6.407 8.358 -0.4466 0.3788 -1.1625 50LEU CB 9192 4.878 6.435 8.179 -0.1135 -0.0754 -0.0625 50LEU HB1 9193 4.936 6.522 8.140 0.8042 -0.4507 0.4193 50LEU HB2 9194 4.786 6.435 8.117 0.5106 -3.1856 -1.1459 50LEU CG 9195 4.949 6.305 8.146 0.7440 -0.2523 0.1524 50LEU HG 9196 5.049 6.311 8.194 0.4834 -1.8043 0.9439 50LEU CD1 9197 4.878 6.190 8.218 0.3281 -0.6005 0.6562 50LEU HD11 9198 4.770 6.188 8.191 0.3962 -1.1793 0.4150 50LEU HD12 9199 4.876 6.198 8.328 -0.9247 0.6691 0.5754 50LEU HD13 9200 4.916 6.091 8.185 0.1644 -0.8665 1.2540 50LEU CD2 9201 4.968 6.291 7.994 0.7929 -0.0149 0.1872 50LEU HD21 9202 5.008 6.380 7.942 0.1587 -0.9986 -2.1189 50LEU HD22 9203 4.869 6.267 7.948 0.9285 -1.2890 0.5081 50LEU HD23 9204 5.041 6.208 7.977 1.2387 -0.0499 2.0184 50LEU C 9205 4.960 6.476 8.423 0.3547 -0.0659 -1.2228 50LEU O 9206 4.976 6.397 8.516 -0.1778 0.4734 -0.0370 51TRP N 9207 5.048 6.579 8.411 -0.7367 -0.0238 -0.1302 51TRP HN 9208 5.033 6.647 8.340 1.9611 1.3666 0.5047 51TRP CA 9209 5.167 6.594 8.498 -0.0197 -0.5038 0.0548 51TRP HA 9210 5.221 6.502 8.509 -0.7212 -0.8846 0.3756 51TRP CB 9211 5.269 6.693 8.437 0.9577 0.4282 0.0133 51TRP HB1 9212 5.207 6.781 8.407 0.2707 -0.0093 0.1351 51TRP HB2 9213 5.304 6.652 8.340 -0.0098 -0.2888 -0.0534 51TRP CG 9214 5.382 6.738 8.521 0.1964 0.1673 -0.1176 51TRP CD1 9215 5.506 6.678 8.540 0.0108 0.0736 -0.6394 51TRP HD1 9216 5.528 6.578 8.506 -0.4952 0.2499 -1.5220 51TRP NE1 9217 5.578 6.747 8.636 0.4119 0.0668 -0.2395 51TRP HE1 9218 5.666 6.722 8.670 -0.7634 -1.1135 2.1165 51TRP CE2 9219 5.499 6.860 8.676 0.0228 -0.0481 0.4328 51TRP CD2 9220 5.375 6.854 8.606 0.5052 -0.2287 -0.6203 51TRP CE3 9221 5.276 6.950 8.636 -0.2974 -0.1965 -0.6135 51TRP HE3 9222 5.172 6.943 8.610 -0.9026 -0.9106 1.7117 51TRP CZ3 9223 5.314 7.053 8.717 0.3981 -0.5333 -0.1147 51TRP HZ3 9224 5.235 7.123 8.743 1.2224 1.0406 -1.6274 51TRP CZ2 9225 5.533 6.963 8.761 0.3187 -0.0729 -0.0464 51TRP HZ2 9226 5.628 6.984 8.808 0.1591 1.7135 -0.4619 51TRP CH2 9227 5.439 7.067 8.774 -0.6895 0.3845 -0.2607 51TRP HH2 9228 5.473 7.147 8.838 2.8732 -2.8680 2.4412 51TRP C 9229 5.125 6.621 8.646 0.2043 0.1372 -0.1898 51TRP O 9230 5.176 6.559 8.734 -0.2491 0.4793 -0.4278 52THR N 9231 5.018 6.701 8.660 0.5610 0.1076 -0.2807 52THR HN 9232 4.976 6.742 8.579 -0.6977 2.1202 1.3194 52THR CA 9233 4.946 6.719 8.789 -0.1251 0.0547 -0.2698 52THR HA 9234 5.023 6.758 8.853 1.1068 -1.3606 -0.8208 52THR CB 9235 4.831 6.818 8.769 0.0174 0.4595 -0.3250 52THR HB 9236 4.761 6.773 8.696 0.1807 -1.1238 0.4239 52THR OG1 9237 4.880 6.939 8.718 0.7430 -0.7246 0.8561 52THR HG1 9238 4.882 6.929 8.622 0.8640 2.7402 0.3584 52THR CG2 9239 4.741 6.844 8.898 0.0603 0.4678 -0.0179 52THR HG21 9240 4.654 6.911 8.882 -0.3991 0.3748 1.8178 52THR HG22 9241 4.811 6.891 8.971 1.6551 -1.5061 -0.1874 52THR HG23 9242 4.701 6.750 8.942 1.9250 1.3711 4.1185 52THR C 9243 4.897 6.584 8.857 -0.0262 -0.3188 0.4023 52THR O 9244 4.918 6.565 8.976 0.2112 -0.3865 0.6380 53VAL N 9245 4.830 6.490 8.782 -0.0488 -0.1038 -0.6545 53VAL HN 9246 4.824 6.497 8.683 -0.8164 -3.9387 -1.0639 53VAL CA 9247 4.795 6.361 8.841 -0.2576 0.5125 0.5464 53VAL HA 9248 4.750 6.379 8.937 1.3171 1.3265 1.1712 53VAL CB 9249 4.696 6.276 8.750 0.2613 0.3569 -0.3373 53VAL HB 9250 4.758 6.249 8.661 1.8366 0.0083 0.8290 53VAL CG1 9251 4.645 6.159 8.821 -0.6040 0.6193 -0.5228 53VAL HG11 9252 4.621 6.173 8.928 -1.5393 1.2514 -0.8016 53VAL HG12 9253 4.725 6.083 8.821 0.0217 1.2613 -0.8145 53VAL HG13 9254 4.556 6.116 8.769 1.1715 -0.7375 -2.6238 53VAL CG2 9255 4.580 6.360 8.694 -0.3637 -0.5157 0.1313 53VAL HG21 9256 4.504 6.314 8.628 0.4427 -1.0581 -0.4378 53VAL HG22 9257 4.628 6.449 8.648 2.1759 -1.5219 0.6769 53VAL HG23 9258 4.513 6.393 8.777 -0.2302 1.7010 -0.5631 53VAL C 9259 4.922 6.276 8.873 -1.0604 0.3020 0.5305 53VAL O 9260 4.941 6.221 8.984 0.5336 0.2549 0.0734 54PHE N 9261 5.016 6.263 8.773 0.3414 -0.0386 -0.5334 54PHE HN 9262 5.017 6.308 8.684 1.4999 0.5701 -0.2373 54PHE CA 9263 5.150 6.202 8.797 -0.8354 0.1692 -0.3044 54PHE HA 9264 5.131 6.100 8.827 0.7371 0.2424 1.0950 54PHE CB 9265 5.225 6.211 8.662 0.4631 -0.1791 -0.9394 54PHE HB1 9266 5.210 6.315 8.624 0.0795 0.8113 1.6993 54PHE HB2 9267 5.174 6.139 8.596 -0.6845 0.6599 -0.9977 54PHE CG 9268 5.372 6.186 8.673 -0.8545 -0.2441 -0.7190 54PHE CD1 9269 5.417 6.054 8.653 -0.3856 0.1510 0.2163 54PHE HD1 9270 5.344 5.977 8.635 1.4946 -1.8216 0.6471 54PHE CE1 9271 5.557 6.036 8.652 -0.1714 0.3140 0.5389 54PHE HE1 9272 5.600 5.939 8.635 -1.0733 0.2388 -1.6604 54PHE CZ 9273 5.650 6.141 8.683 -0.6963 -0.2545 0.3039 54PHE HZ 9274 5.756 6.118 8.692 -1.1177 -2.0379 1.1931 54PHE CD2 9275 5.460 6.293 8.706 -0.1172 -0.0430 0.5565 54PHE HD2 9276 5.422 6.393 8.724 -2.1874 -0.2283 -2.2014 54PHE CE2 9277 5.599 6.274 8.702 -0.6456 0.5700 -0.5663 54PHE HE2 9278 5.662 6.359 8.724 1.5873 -1.1227 -0.0918 54PHE C 9279 5.230 6.257 8.917 0.3406 0.1741 0.5564 54PHE O 9280 5.282 6.183 8.999 0.3928 -0.4848 0.2183 55ARG N 9281 5.232 6.392 8.938 -0.3329 -0.6642 -0.0716 55ARG HN 9282 5.200 6.449 8.863 -1.3180 -1.1653 -0.0388 55ARG CA 9283 5.269 6.458 9.067 -0.8428 -1.3799 0.0348 55ARG HA 9284 5.366 6.412 9.084 -1.3538 -2.1078 1.0462 55ARG CB 9285 5.299 6.618 9.049 -0.3430 -0.3487 0.2899 55ARG HB1 9286 5.304 6.672 9.146 1.2651 -1.9598 1.1553 55ARG HB2 9287 5.203 6.655 9.006 -1.1217 -1.7619 0.7601 55ARG CG 9288 5.424 6.668 8.960 0.1421 -0.0367 -0.1170 55ARG HG1 9289 5.430 6.779 8.953 1.5336 -0.1894 -2.6652 55ARG HG2 9290 5.411 6.642 8.853 -0.3655 1.4406 -0.4477 55ARG CD 9291 5.558 6.619 9.008 -0.0451 0.1564 -0.0692 55ARG HD1 9292 5.567 6.516 8.967 -1.3425 0.7323 -1.9506 55ARG HD2 9293 5.572 6.608 9.117 -1.2268 -1.2775 -0.0418 55ARG NE 9294 5.673 6.698 8.953 0.2035 0.3006 -0.0035 55ARG HE 9295 5.721 6.658 8.874 0.1478 -0.1218 0.1733 55ARG CZ 9296 5.746 6.793 9.002 0.2740 0.3351 0.1104 55ARG NH1 9297 5.735 6.834 9.123 -0.6372 0.2349 -0.2610 55ARG HH11 9298 5.657 6.796 9.174 -1.1463 0.0998 -1.1215 55ARG HH12 9299 5.787 6.918 9.140 0.9983 -0.3607 -2.0271 55ARG NH2 9300 5.836 6.859 8.928 0.6761 -0.2481 -0.3735 55ARG HH21 9301 5.829 6.867 8.829 -2.0023 -4.5645 -0.8040 55ARG HH22 9302 5.878 6.937 8.973 -2.4050 1.8623 -0.8512 55ARG C 9303 5.200 6.432 9.197 0.7180 -0.4352 0.6922 55ARG O 9304 5.262 6.435 9.303 0.1081 -0.2084 -0.2112 56SER N 9305 5.068 6.416 9.186 -0.5969 -0.1971 -0.1892 56SER HN 9306 5.036 6.415 9.092 -0.6945 2.0642 -0.2231 56SER CA 9307 4.980 6.375 9.296 0.4699 -0.4618 -0.7862 56SER HA 9308 4.999 6.453 9.368 -0.1830 -0.6045 -0.4457 56SER CB 9309 4.829 6.368 9.262 0.1944 0.4095 -0.1518 56SER HB1 9310 4.812 6.279 9.198 1.0932 0.6025 -0.6807 56SER HB2 9311 4.799 6.462 9.211 0.1034 -0.6136 -2.0760 56SER OG 9312 4.747 6.349 9.382 0.0516 -0.2590 0.7287 56SER HG1 9313 4.740 6.435 9.425 -2.8222 0.5087 -0.9909 56SER C 9314 5.021 6.240 9.363 0.4936 0.0556 0.0582 56SER O 9315 5.029 6.135 9.294 -0.5201 0.2703 0.1015 57SER N 9316 5.043 6.239 9.495 -1.0582 -0.2544 0.3498 57SER HN 9317 5.041 6.318 9.556 1.5492 0.4721 -0.3614 57SER CA 9318 5.071 6.120 9.574 -0.2505 -0.6365 -0.4006 57SER HA 9319 5.159 6.077 9.528 0.1953 -0.6419 0.4295 57SER CB 9320 5.096 6.145 9.719 -0.4131 -0.1182 0.6267 57SER HB1 9321 5.148 6.058 9.766 0.9583 -0.0743 -0.7217 57SER HB2 9322 4.995 6.150 9.764 -0.4757 -1.6290 0.7178 57SER OG 9323 5.184 6.255 9.730 -0.6152 0.3002 -0.3788 57SER HG1 9324 5.269 6.226 9.762 -1.2087 -1.2908 -0.1354 57SER C 9325 4.963 6.012 9.565 -0.5190 -0.3262 -0.2804 57SER O 9326 4.842 6.035 9.576 -0.3834 0.1173 -0.3874 58ARG N 9327 5.013 5.884 9.547 -0.1755 -0.0631 -0.5331 58ARG HN 9328 5.110 5.866 9.534 0.0553 0.1286 0.8493 58ARG CA 9329 4.943 5.762 9.515 -0.1932 0.1878 -0.1616 58ARG HA 9330 4.921 5.778 9.411 0.9639 0.9207 -0.3165 58ARG CB 9331 5.026 5.631 9.524 0.5661 -0.5705 -0.2626 58ARG HB1 9332 4.955 5.546 9.527 0.0370 -0.1970 -1.4166 58ARG HB2 9333 5.080 5.639 9.621 0.8339 0.1439 -0.4561 58ARG CG 9334 5.133 5.611 9.411 -0.3532 -0.2508 -0.2453 58ARG HG1 9335 5.164 5.706 9.363 -2.9845 0.9444 0.2216 58ARG HG2 9336 5.084 5.559 9.326 -1.2235 2.2207 -1.3434 58ARG CD 9337 5.254 5.530 9.473 -0.3378 -0.3400 -0.6314 58ARG HD1 9338 5.225 5.425 9.498 -0.2044 -0.2596 -0.1431 58ARG HD2 9339 5.289 5.574 9.568 -1.4343 2.1545 -1.3089 58ARG NE 9340 5.364 5.519 9.371 0.0131 -0.3876 0.3759 58ARG HE 9341 5.349 5.540 9.274 0.5761 -2.2515 -0.1749 58ARG CZ 9342 5.482 5.477 9.402 0.1351 -0.1689 -0.2276 58ARG NH1 9343 5.518 5.439 9.520 -0.0624 0.5430 0.2684 58ARG HH11 9344 5.447 5.408 9.583 0.1069 1.3682 0.8851 58ARG HH12 9345 5.608 5.396 9.519 -0.4646 -0.3669 -1.6906 58ARG NH2 9346 5.580 5.471 9.315 -0.7371 0.5004 -0.4230 58ARG HH21 9347 5.566 5.506 9.222 -0.0935 1.3023 -0.2257 58ARG HH22 9348 5.675 5.452 9.340 -0.6144 0.0046 -1.2222 58ARG C 9349 4.809 5.742 9.586 -0.7264 0.0299 0.4550 58ARG O 9350 4.712 5.691 9.531 -0.0316 -0.0672 0.2140 59GLU N 9351 4.799 5.778 9.715 0.0724 -0.1039 -0.0020 59GLU HN 9352 4.864 5.828 9.771 -1.1196 0.5099 0.8936 59GLU CA 9353 4.683 5.751 9.800 -0.1798 0.6178 -0.3456 59GLU HA 9354 4.619 5.685 9.743 0.6150 0.9946 -1.7086 59GLU CB 9355 4.716 5.685 9.942 0.0847 -0.0184 0.7406 59GLU HB1 9356 4.618 5.667 9.991 0.1919 -0.4041 0.8221 59GLU HB2 9357 4.782 5.749 10.004 0.6191 1.1095 -0.9421 59GLU CG 9358 4.778 5.538 9.932 0.5230 0.9213 -0.2113 59GLU HG1 9359 4.872 5.539 9.873 1.0036 0.3905 0.5362 59GLU HG2 9360 4.708 5.471 9.878 -0.4751 1.6492 0.1596 59GLU CD 9361 4.809 5.474 10.069 -0.3683 -0.2529 0.1844 59GLU OE1 9362 4.719 5.412 10.132 -0.3307 0.0206 -0.1072 59GLU OE2 9363 4.934 5.464 10.100 0.4055 -0.4446 0.3018 59GLU C 9364 4.601 5.881 9.839 -0.1588 0.4179 0.3482 59GLU O 9365 4.491 5.868 9.900 0.0526 -0.6697 0.7467 60LYS N 9366 4.636 5.994 9.781 0.6579 -0.0674 -0.1020 60LYS HN 9367 4.714 6.002 9.720 1.3407 1.4309 0.9300 60LYS CA 9368 4.562 6.117 9.812 -0.2910 0.6248 0.4015 60LYS HA 9369 4.496 6.115 9.898 -0.4453 0.5469 0.2803 60LYS CB 9370 4.674 6.224 9.827 -0.3611 -0.6657 -0.7535 60LYS HB1 9371 4.625 6.321 9.849 3.2525 1.6668 -2.1934 60LYS HB2 9372 4.724 6.238 9.729 -0.4200 -0.1276 -0.7078 60LYS CG 9373 4.782 6.201 9.937 -0.2365 -0.4017 0.6272 60LYS HG1 9374 4.838 6.295 9.955 -0.6751 0.2043 -0.9869 60LYS HG2 9375 4.852 6.124 9.897 -1.0318 0.2820 -2.3530 60LYS CD 9376 4.734 6.140 10.069 -0.5878 -0.2030 0.2357 60LYS HD1 9377 4.827 6.115 10.124 -2.0514 -1.0252 2.4506 60LYS HD2 9378 4.671 6.050 10.050 1.0487 -0.8727 -2.5589 60LYS CE 9379 4.665 6.245 10.156 -0.2076 0.2196 0.2167 60LYS HE1 9380 4.555 6.240 10.150 -0.1944 -0.6874 0.5539 60LYS HE2 9381 4.685 6.346 10.115 -2.2107 0.2783 -0.7094 60LYS NZ 9382 4.687 6.235 10.298 0.0712 -0.2545 0.0707 60LYS HZ1 9383 4.622 6.300 10.346 -0.2879 -0.6585 0.1351 60LYS HZ2 9384 4.777 6.241 10.350 -0.0808 1.2751 0.1891 60LYS HZ3 9385 4.661 6.136 10.320 -0.1440 -0.7441 -2.1519 60LYS C 9386 4.475 6.160 9.701 -0.0005 -0.0430 -0.1663 60LYS O 9387 4.428 6.274 9.695 0.1920 0.1530 -0.4926 61ARG N 9388 4.464 6.071 9.600 -0.0311 0.1998 0.1265 61ARG HN 9389 4.491 5.977 9.617 -1.1212 -0.2547 -0.5955 61ARG CA 9390 4.397 6.097 9.471 -0.3369 -0.4895 0.6200 61ARG HA 9391 4.422 6.199 9.448 0.2308 -0.4362 1.4392 61ARG CB 9392 4.448 5.999 9.360 0.1923 0.3746 -0.0837 61ARG HB1 9393 4.380 5.997 9.272 -1.4816 -1.2478 1.1537 61ARG HB2 9394 4.449 5.894 9.397 -0.1596 0.3541 -0.1246 61ARG CG 9395 4.599 6.025 9.325 0.2036 0.8946 0.0134 61ARG HG1 9396 4.653 6.011 9.421 1.3737 1.5917 -0.5239 61ARG HG2 9397 4.606 6.129 9.288 0.3173 0.3511 -1.6027 61ARG CD 9398 4.659 5.916 9.227 -0.6645 0.8619 0.0524 61ARG HD1 9399 4.601 5.937 9.135 -2.1791 -0.1647 0.7206 61ARG HD2 9400 4.641 5.810 9.256 1.1147 0.5930 0.2834 61ARG NE 9401 4.806 5.943 9.208 -0.7770 0.1917 -0.3660 61ARG HE 9402 4.850 6.023 9.249 -0.3333 -0.6769 0.9084 61ARG CZ 9403 4.889 5.867 9.135 -0.4869 0.2909 -0.5138 61ARG NH1 9404 4.861 5.753 9.082 0.5575 0.6693 0.7073 61ARG HH11 9405 4.771 5.708 9.079 1.2915 -0.8800 -2.0159 61ARG HH12 9406 4.931 5.682 9.076 0.9709 1.1164 0.1829 61ARG NH2 9407 5.010 5.915 9.127 0.0414 0.2139 0.3914 61ARG HH21 9408 5.032 6.006 9.164 -2.2239 1.2563 -0.6299 61ARG HH22 9409 5.074 5.878 9.060 1.0789 4.0356 -1.0349 61ARG C 9410 4.247 6.113 9.478 -0.8360 -0.0146 -0.3093 61ARG O 9411 4.191 6.048 9.561 0.2519 -0.2430 -0.1833 62ARG N 9412 4.179 6.200 9.395 0.8768 -0.1507 0.1118 62ARG HN 9413 4.225 6.231 9.312 0.6551 1.1032 0.4237 62ARG CA 9414 4.034 6.233 9.396 -0.3735 0.3387 -0.1191 62ARG HA 9415 4.003 6.211 9.497 -0.1509 0.4653 -0.0226 62ARG CB 9416 4.028 6.390 9.387 0.5571 0.7342 -0.2179 62ARG HB1 9417 3.926 6.422 9.355 -0.9335 -3.4620 -0.2594 62ARG HB2 9418 4.094 6.423 9.305 -2.1660 2.6250 -1.8191 62ARG CG 9419 4.065 6.455 9.519 0.4625 0.0413 0.4550 62ARG HG1 9420 4.171 6.429 9.543 0.7765 1.9257 1.3313 62ARG HG2 9421 4.005 6.413 9.602 1.0829 -0.1651 0.8096 62ARG CD 9422 4.041 6.606 9.515 0.0624 0.5121 -0.3494 62ARG HD1 9423 3.944 6.641 9.474 0.9133 1.8574 -1.2945 62ARG HD2 9424 4.114 6.648 9.443 -0.6744 3.5397 0.5279 62ARG NE 9425 4.073 6.668 9.648 -0.1243 -0.2756 0.4468 62ARG HE 9426 4.054 6.612 9.729 0.0352 1.0182 1.4054 62ARG CZ 9427 4.155 6.775 9.665 -0.2260 -0.1522 -0.5517 62ARG NH1 9428 4.177 6.866 9.576 -0.4806 -0.7316 -0.4960 62ARG HH11 9429 4.119 6.872 9.494 -1.5028 -0.7450 0.2061 62ARG HH12 9430 4.212 6.954 9.608 0.7123 -0.7942 -1.5175 62ARG NH2 9431 4.204 6.793 9.787 -0.1943 -0.6424 -0.4767 62ARG HH21 9432 4.179 6.722 9.853 -0.0977 0.4614 0.7988 62ARG HH22 9433 4.279 6.857 9.803 0.1109 -0.1061 -3.4355 62ARG C 9434 3.956 6.153 9.311 -0.5509 0.5212 -0.0247 62ARG O 9435 4.007 6.082 9.220 -0.1159 -0.2068 0.8210 63SER N 9436 3.824 6.151 9.331 -0.1202 0.1719 0.0989 63SER HN 9437 3.780 6.220 9.388 -0.1738 -0.3941 0.7518 63SER CA 9438 3.731 6.063 9.261 -0.6230 0.0168 0.6214 63SER HA 9439 3.748 5.971 9.314 -0.8439 1.1878 2.8368 63SER CB 9440 3.586 6.096 9.296 -0.5879 -0.0270 -0.1747 63SER HB1 9441 3.577 6.107 9.406 -2.4408 -0.7330 -0.2196 63SER HB2 9442 3.522 6.019 9.246 -0.1392 0.5563 -1.7241 63SER OG 9443 3.532 6.217 9.237 -0.3231 0.5939 0.3449 63SER HG1 9444 3.594 6.289 9.247 0.1023 0.3114 -0.2019 63SER C 9445 3.739 6.029 9.114 -0.0907 -0.4203 1.0726 63SER O 9446 3.739 5.914 9.078 -0.0941 -0.0599 -0.1722 64ALA N 9447 3.752 6.121 9.019 -0.6418 -0.2485 -0.3194 64ALA HN 9448 3.793 6.204 9.057 -0.8167 -0.4624 0.3473 64ALA CA 9449 3.762 6.096 8.880 -0.2784 0.1337 0.3510 64ALA HA 9450 3.725 5.998 8.854 2.1802 -0.8902 0.4211 64ALA CB 9451 3.674 6.196 8.805 0.4865 0.6079 0.3159 64ALA HB1 9452 3.663 6.174 8.696 1.2769 -1.0300 0.5425 64ALA HB2 9453 3.710 6.300 8.818 0.5943 0.7357 -0.8369 64ALA HB3 9454 3.570 6.194 8.843 0.6865 -0.9524 0.8835 64ALA C 9455 3.906 6.110 8.833 0.7065 -0.0396 -0.0827 64ALA O 9456 3.930 6.120 8.713 0.5345 0.1688 -0.5506 65ASP N 9457 4.012 6.111 8.917 0.1872 1.1330 0.4140 65ASP HN 9458 4.002 6.101 9.016 2.0240 1.3008 0.6468 65ASP CA 9459 4.149 6.146 8.871 0.0598 0.0460 -0.2646 65ASP HA 9460 4.147 6.244 8.826 0.5559 -0.0947 -0.6026 65ASP CB 9461 4.243 6.155 8.994 -0.2466 0.5637 -0.9514 65ASP HB1 9462 4.348 6.161 8.957 0.3290 2.2639 0.8366 65ASP HB2 9463 4.242 6.069 9.065 0.8724 0.6161 -0.8573 65ASP CG 9464 4.216 6.276 9.068 -0.2016 -0.0494 0.6173 65ASP OD1 9465 4.295 6.309 9.165 0.9712 0.1119 0.0610 65ASP OD2 9466 4.119 6.351 9.040 0.2935 -0.4845 0.0266 65ASP C 9467 4.212 6.064 8.765 -0.9803 -0.0548 0.0788 65ASP O 9468 4.268 6.113 8.664 0.3789 0.3087 0.0908 66ILE N 9469 4.207 5.931 8.781 0.1978 -0.2158 -0.2522 66ILE HN 9470 4.167 5.911 8.870 -1.3644 1.5350 -0.5058 66ILE CA 9471 4.250 5.830 8.687 -0.8558 -0.4781 0.3753 66ILE HA 9472 4.352 5.854 8.661 -0.2865 -3.0567 0.0534 66ILE CB 9473 4.257 5.693 8.760 0.6421 0.3834 0.1280 66ILE HB 9474 4.157 5.667 8.799 -0.2287 1.0514 -1.5571 66ILE CG2 9475 4.296 5.582 8.657 -0.9827 0.0218 -0.3958 66ILE HG21 9476 4.383 5.627 8.603 -1.0233 -0.6071 -1.0041 66ILE HG22 9477 4.223 5.564 8.575 -0.2904 -2.6454 -0.5194 66ILE HG23 9478 4.330 5.487 8.703 -1.7863 0.0101 0.2027 66ILE CG1 9479 4.360 5.690 8.881 0.1951 0.3344 0.5333 66ILE HG11 9480 4.440 5.759 8.846 0.7998 0.1067 1.4311 66ILE HG12 9481 4.398 5.587 8.896 -0.4674 -0.0708 -0.5195 66ILE CD 9482 4.295 5.733 9.012 -1.4169 0.1765 -0.3122 66ILE HD1 9483 4.259 5.838 9.012 0.4109 0.8373 -0.6357 66ILE HD2 9484 4.371 5.722 9.092 -0.4426 -0.7445 -1.3453 66ILE HD3 9485 4.213 5.672 9.055 -1.4506 -0.3077 -1.0505 66ILE C 9486 4.170 5.828 8.558 -0.0523 -0.0932 -0.0454 66ILE O 9487 4.230 5.798 8.453 -0.3235 0.0910 0.0277 67PHE N 9488 4.042 5.857 8.562 0.3202 0.2200 -0.1370 67PHE HN 9489 3.998 5.882 8.648 2.9491 0.3956 1.2523 67PHE CA 9490 3.966 5.880 8.443 -0.0076 -0.2430 0.2974 67PHE HA 9491 4.005 5.813 8.368 0.7527 1.5772 -0.9988 67PHE CB 9492 3.817 5.866 8.467 -0.0922 -0.5368 -0.4862 67PHE HB1 9493 3.756 5.939 8.409 -2.5891 -1.4943 0.7773 67PHE HB2 9494 3.800 5.899 8.572 0.7320 0.2828 -0.5983 67PHE CG 9495 3.773 5.723 8.456 0.1148 0.5351 -0.5408 67PHE CD1 9496 3.784 5.654 8.339 -0.1361 -0.2027 0.0147 67PHE HD1 9497 3.839 5.690 8.253 0.6725 -0.1959 0.5300 67PHE CE1 9498 3.728 5.520 8.322 0.6026 -0.7426 -0.3592 67PHE HE1 9499 3.751 5.464 8.233 3.2286 1.5285 -1.2188 67PHE CZ 9500 3.647 5.467 8.423 0.7757 0.5554 0.6298 67PHE HZ 9501 3.600 5.370 8.418 0.7295 0.6251 -0.6394 67PHE CD2 9502 3.705 5.659 8.560 -0.1614 0.6071 0.3118 67PHE HD2 9503 3.700 5.704 8.658 -0.5663 -2.0536 1.5988 67PHE CE2 9504 3.641 5.536 8.546 -0.5449 0.1911 0.6310 67PHE HE2 9505 3.587 5.487 8.626 -1.6565 2.5261 1.3858 67PHE C 9506 3.997 6.017 8.385 -0.3941 0.4964 -0.0123 67PHE O 9507 4.009 6.019 8.259 -0.0653 0.1449 0.0355 68ILE N 9508 4.012 6.127 8.462 0.1349 -0.3559 0.3156 68ILE HN 9509 3.990 6.129 8.559 -1.1471 5.1830 0.2172 68ILE CA 9510 4.056 6.253 8.408 -0.4833 -0.2295 0.1706 68ILE HA 9511 3.982 6.277 8.333 0.3430 2.2043 0.0573 68ILE CB 9512 4.054 6.360 8.518 0.2663 -0.2072 -0.2378 68ILE HB 9513 4.103 6.318 8.609 -0.6764 0.3110 0.5196 68ILE CG2 9514 4.132 6.489 8.494 0.1777 -0.1520 0.3614 68ILE HG21 9515 4.125 6.551 8.586 1.7859 1.2931 -0.4264 68ILE HG22 9516 4.095 6.547 8.406 1.7085 -0.9043 -0.8365 68ILE HG23 9517 4.242 6.488 8.477 0.3823 1.6091 1.3563 68ILE CG1 9518 3.902 6.401 8.558 -0.5914 0.6076 -0.2223 68ILE HG11 9519 3.908 6.459 8.652 -0.3830 -0.2970 0.3308 68ILE HG12 9520 3.841 6.312 8.582 -1.2929 0.5256 -2.1341 68ILE CD 9521 3.832 6.481 8.445 -0.3336 0.1740 -0.5385 68ILE HD1 9522 3.875 6.583 8.432 0.8235 -0.3826 -1.2309 68ILE HD2 9523 3.724 6.498 8.466 -1.0683 -0.2256 -3.5150 68ILE HD3 9524 3.843 6.423 8.351 -0.9101 0.2046 -0.6282 68ILE C 9525 4.189 6.246 8.337 0.0824 0.5629 0.2885 68ILE O 9526 4.212 6.307 8.236 0.2322 0.1642 -0.1783 69ALA N 9527 4.277 6.165 8.390 -0.3401 0.7325 -0.0271 69ALA HN 9528 4.265 6.118 8.477 0.0645 -1.9438 -1.3197 69ALA CA 9529 4.411 6.134 8.339 -0.7203 -0.6015 -0.1327 69ALA HA 9530 4.464 6.227 8.323 -1.2944 -0.4558 -1.3295 69ALA CB 9531 4.480 6.042 8.433 -0.8890 -0.1638 -0.3972 69ALA HB1 9532 4.411 5.956 8.450 -0.9574 -0.0691 -0.1924 69ALA HB2 9533 4.498 6.089 8.532 0.0817 -0.2836 -0.5098 69ALA HB3 9534 4.581 6.015 8.396 -0.6920 0.9551 -0.7043 69ALA C 9535 4.405 6.064 8.200 -0.0155 0.1076 0.0434 69ALA O 9536 4.485 6.093 8.111 0.5099 -0.6371 0.5483 70SER N 9537 4.316 5.966 8.189 -0.6707 0.7966 0.1458 70SER HN 9538 4.253 5.951 8.264 -1.2881 -1.2959 -0.7032 70SER CA 9539 4.278 5.888 8.070 -0.1927 -0.9088 0.0487 70SER HA 9540 4.371 5.849 8.032 -1.6574 -0.5789 -4.5054 70SER CB 9541 4.180 5.770 8.102 0.0759 -0.5118 -0.4015 70SER HB1 9542 4.140 5.718 8.012 1.2079 -2.1081 -0.0365 70SER HB2 9543 4.091 5.818 8.147 0.4839 -0.9577 0.9288 70SER OG 9544 4.229 5.677 8.202 0.0849 0.2374 -0.0202 70SER HG1 9545 4.224 5.720 8.288 0.3300 -1.0359 0.6476 70SER C 9546 4.217 5.969 7.958 0.1791 -0.4548 0.1115 70SER O 9547 4.253 5.955 7.841 0.1582 -0.3801 0.9213 71LEU N 9548 4.127 6.068 7.996 0.5002 -0.0083 0.6381 71LEU HN 9549 4.080 6.061 8.083 -3.7944 -4.8240 -1.5411 71LEU CA 9550 4.078 6.167 7.910 -0.3866 -0.8305 -0.5150 71LEU HA 9551 4.038 6.117 7.823 -0.5851 -0.9751 -0.3425 71LEU CB 9552 3.962 6.243 7.980 -0.3046 0.1034 1.2866 71LEU HB1 9553 3.939 6.332 7.918 -2.8486 -0.6036 1.0944 71LEU HB2 9554 3.990 6.299 8.072 -2.1436 3.3194 0.0428 71LEU CG 9555 3.829 6.162 7.997 0.3616 0.1675 -0.5595 71LEU HG 9556 3.853 6.055 8.010 -1.0621 -0.0703 0.3539 71LEU CD1 9557 3.763 6.195 8.124 -0.5891 -0.0625 -0.2828 71LEU HD11 9558 3.720 6.297 8.113 1.8445 1.3461 1.9398 71LEU HD12 9559 3.836 6.193 8.208 1.5020 1.0709 -1.9976 71LEU HD13 9560 3.679 6.122 8.132 -1.5082 1.0878 1.4139 71LEU CD2 9561 3.725 6.170 7.884 -0.9071 -0.8010 -0.4617 71LEU HD21 9562 3.682 6.272 7.886 0.5786 -0.1522 -0.4514 71LEU HD22 9563 3.642 6.099 7.904 -1.6486 0.8276 2.9314 71LEU HD23 9564 3.789 6.162 7.794 -0.4473 0.6782 -0.2836 71LEU C 9565 4.194 6.267 7.866 -0.0743 -0.2915 -0.5144 71LEU O 9566 4.206 6.295 7.746 -0.1836 -0.5965 0.3138 72ALA N 9567 4.281 6.317 7.958 -0.0232 -0.6878 0.0284 72ALA HN 9568 4.251 6.319 8.053 -0.7565 -0.2841 -0.2066 72ALA CA 9569 4.397 6.391 7.920 0.9383 -0.2595 0.9152 72ALA HA 9570 4.349 6.469 7.864 1.4506 -0.2294 0.5110 72ALA CB 9571 4.471 6.456 8.035 -0.2132 0.1762 0.2327 72ALA HB1 9572 4.416 6.539 8.085 -0.1257 -0.3658 1.2421 72ALA HB2 9573 4.568 6.501 8.001 -0.4742 1.4797 1.1140 72ALA HB3 9574 4.503 6.384 8.113 1.3046 0.2801 -0.2534 72ALA C 9575 4.495 6.320 7.821 0.3440 0.0052 -0.3649 72ALA O 9576 4.527 6.367 7.714 -0.1849 -0.2174 0.2241 73VAL N 9577 4.522 6.193 7.839 -0.1363 -0.0466 0.0995 73VAL HN 9578 4.525 6.142 7.925 2.1465 1.1804 0.8324 73VAL CA 9579 4.591 6.109 7.742 0.6080 0.2049 0.8543 73VAL HA 9580 4.678 6.162 7.708 0.5342 -0.7720 -1.0025 73VAL CB 9581 4.634 5.972 7.786 -0.8902 0.6384 0.2336 73VAL HB 9582 4.549 5.916 7.830 -0.1081 -0.0784 0.8574 73VAL CG1 9583 4.692 5.890 7.666 0.0180 0.5481 0.2399 73VAL HG11 9584 4.622 5.832 7.602 0.2333 0.4977 0.0505 73VAL HG12 9585 4.737 5.804 7.719 -1.9147 -1.3865 -1.0936 73VAL HG13 9586 4.777 5.944 7.620 1.7016 -2.1001 0.0698 73VAL CG2 9587 4.743 5.988 7.888 0.3622 0.4779 0.3239 73VAL HG21 9588 4.739 5.897 7.951 -2.7091 0.4591 0.2629 73VAL HG22 9589 4.723 6.083 7.944 -3.1211 -0.3695 0.7708 73VAL HG23 9590 4.840 6.006 7.837 0.8073 -0.5167 0.7930 73VAL C 9591 4.513 6.099 7.613 -0.0594 -0.7242 0.4572 73VAL O 9592 4.568 6.123 7.504 -0.5739 -0.7324 0.0897 74ALA N 9593 4.381 6.073 7.616 0.0380 0.2549 -0.5455 74ALA HN 9594 4.339 6.046 7.702 1.9891 2.3075 1.1956 74ALA CA 9595 4.292 6.079 7.494 -0.8671 0.6816 0.1889 74ALA HA 9596 4.336 6.011 7.422 0.7268 1.2122 0.6292 74ALA CB 9597 4.150 6.038 7.535 -0.4270 0.7388 -0.5303 74ALA HB1 9598 4.069 6.051 7.460 0.0933 0.3581 -1.1647 74ALA HB2 9599 4.114 6.093 7.624 -0.3026 1.8539 -1.1526 74ALA HB3 9600 4.151 5.930 7.559 0.1150 -0.0717 -3.7170 74ALA C 9601 4.280 6.210 7.420 0.0444 -0.6003 0.2170 74ALA O 9602 4.275 6.208 7.296 0.2487 -0.5072 -0.0364 75ASP N 9603 4.265 6.326 7.485 0.3265 0.3963 0.8937 75ASP HN 9604 4.244 6.335 7.582 0.2593 2.2285 0.7358 75ASP CA 9605 4.266 6.453 7.417 0.3313 0.4198 -0.2259 75ASP HA 9606 4.198 6.446 7.333 -2.4585 -0.5374 1.9447 75ASP CB 9607 4.219 6.566 7.518 -0.5041 0.4140 -0.2313 75ASP HB1 9608 4.250 6.666 7.481 -0.6464 0.1775 -1.0087 75ASP HB2 9609 4.258 6.558 7.622 -2.3197 -0.8724 0.4128 75ASP CG 9610 4.074 6.565 7.536 0.4889 0.2179 1.0136 75ASP OD1 9611 4.029 6.604 7.646 -0.0522 -0.1618 0.1029 75ASP OD2 9612 3.997 6.536 7.434 -0.2331 0.3667 0.0615 75ASP C 9613 4.398 6.492 7.352 0.5959 0.4058 0.6331 75ASP O 9614 4.408 6.545 7.242 -0.0543 -0.2588 -0.4389 76LEU N 9615 4.508 6.464 7.416 0.0786 -0.2248 0.2913 76LEU HN 9616 4.502 6.420 7.506 0.7210 2.0579 1.5359 76LEU CA 9617 4.645 6.479 7.369 0.2898 0.3072 -0.3331 76LEU HA 9618 4.663 6.583 7.347 1.4618 -0.0768 -1.2451 76LEU CB 9619 4.743 6.443 7.489 -0.2088 -0.0448 0.0180 76LEU HB1 9620 4.745 6.334 7.512 3.3895 -0.4487 -1.4282 76LEU HB2 9621 4.696 6.500 7.572 -0.7506 -0.5609 0.0724 76LEU CG 9622 4.889 6.478 7.465 -0.8378 -0.6087 0.2944 76LEU HG 9623 4.927 6.419 7.378 -0.2998 -3.1868 2.1673 76LEU CD1 9624 4.892 6.629 7.443 -0.2616 -0.5270 0.6545 76LEU HD11 9625 5.002 6.649 7.440 -0.1189 -1.3860 0.0487 76LEU HD12 9626 4.838 6.686 7.521 -2.0710 -0.6481 -0.4708 76LEU HD13 9627 4.853 6.643 7.340 -1.3430 2.5647 1.3733 76LEU CD2 9628 4.975 6.446 7.589 0.6889 -0.0662 0.0523 76LEU HD21 9629 5.080 6.432 7.554 0.0123 -1.6523 -1.5628 76LEU HD22 9630 4.939 6.350 7.632 1.7593 0.6982 2.8450 76LEU HD23 9631 4.969 6.523 7.668 1.4744 -1.0569 1.1235 76LEU C 9632 4.677 6.398 7.244 -0.0979 0.0397 -0.2316 76LEU O 9633 4.754 6.433 7.153 -0.5423 -0.6963 0.3991 77THR N 9634 4.618 6.282 7.231 0.1188 -0.1033 0.4351 77THR HN 9635 4.572 6.246 7.311 1.2708 -0.5916 0.9030 77THR CA 9636 4.622 6.194 7.114 0.0591 -0.5257 0.2504 77THR HA 9637 4.722 6.180 7.078 1.1086 0.7859 2.4498 77THR CB 9638 4.554 6.062 7.152 -0.0126 0.7936 -0.2259 77THR HB 9639 4.446 6.065 7.180 0.3108 -0.8913 1.3485 77THR OG1 9640 4.631 5.997 7.256 -0.5021 0.2143 -0.2444 77THR HG1 9641 4.626 6.053 7.334 -3.6204 0.6570 -0.6064 77THR CG2 9642 4.570 5.960 7.041 -0.7048 0.3974 -0.1943 77THR HG21 9643 4.501 5.984 6.957 2.7451 -2.0251 -4.1612 77THR HG22 9644 4.560 5.854 7.071 -0.3297 0.5898 0.6439 77THR HG23 9645 4.671 5.988 7.004 -0.5964 2.4413 1.5100 77THR C 9646 4.543 6.254 6.998 0.1387 -0.5818 -0.1272 77THR O 9647 4.575 6.230 6.881 -0.2020 0.0283 -0.6259 78PHE N 9648 4.436 6.340 7.018 -0.5876 0.4742 -0.5326 78PHE HN 9649 4.403 6.355 7.110 -2.2711 -1.6913 -0.6921 78PHE CA 9650 4.362 6.400 6.910 0.2411 0.7420 -0.4744 78PHE HA 9651 4.360 6.328 6.829 1.7334 0.1105 0.0153 78PHE CB 9652 4.222 6.435 6.966 0.0106 0.2885 -0.1570 78PHE HB1 9653 4.228 6.482 7.066 -0.3725 0.0586 -0.0206 78PHE HB2 9654 4.169 6.338 6.979 -0.3038 0.6661 1.6049 78PHE CG 9655 4.146 6.520 6.870 0.0615 -0.6951 0.3340 78PHE CD1 9656 4.086 6.473 6.750 0.2165 0.2502 0.7725 78PHE HD1 9657 4.069 6.372 6.717 -2.0241 1.0330 -0.7005 78PHE CE1 9658 4.011 6.558 6.669 0.1821 -0.7453 0.1727 78PHE HE1 9659 3.955 6.517 6.587 -1.4904 -0.9430 1.3734 78PHE CZ 9660 4.014 6.702 6.687 -0.1450 -0.2777 -0.1875 78PHE HZ 9661 3.948 6.764 6.628 -0.3946 0.7811 1.1605 78PHE CD2 9662 4.133 6.659 6.896 -0.4910 -0.1623 0.1693 78PHE HD2 9663 4.176 6.707 6.983 -1.2029 -1.1195 1.0715 78PHE CE2 9664 4.060 6.745 6.809 -0.3058 -0.2543 -0.0602 78PHE HE2 9665 4.064 6.848 6.842 3.6572 -0.2031 -0.2244 78PHE C 9666 4.428 6.535 6.869 -0.7473 -0.2668 -0.4352 78PHE O 9667 4.439 6.564 6.751 0.1117 0.0999 0.6424 79VAL N 9668 4.492 6.606 6.969 0.4722 -0.5232 0.3590 79VAL HN 9669 4.503 6.588 7.066 1.6736 0.1276 0.3694 79VAL CA 9670 4.533 6.741 6.924 0.4186 0.1856 -0.2857 79VAL HA 9671 4.456 6.794 6.869 -0.7046 0.3062 1.3372 79VAL CB 9672 4.548 6.844 7.047 0.0946 0.1058 -0.3621 79VAL HB 9673 4.594 6.938 7.010 0.4630 0.2513 0.4512 79VAL CG1 9674 4.408 6.891 7.099 -0.3198 -0.0860 -0.5979 79VAL HG11 9675 4.346 6.807 7.137 -1.3850 1.2491 0.7621 79VAL HG12 9676 4.344 6.929 7.015 -2.1152 -0.1077 0.6952 79VAL HG13 9677 4.406 6.976 7.171 1.4708 -0.7336 0.2751 79VAL CG2 9678 4.642 6.778 7.154 -0.6223 0.4727 0.2121 79VAL HG21 9679 4.750 6.784 7.125 -0.5633 1.7896 0.6328 79VAL HG22 9680 4.602 6.680 7.185 0.4267 -0.3097 -0.8023 79VAL HG23 9681 4.634 6.836 7.248 -0.6353 0.2229 0.3650 79VAL C 9682 4.665 6.747 6.846 -0.0612 1.0097 -0.5634 79VAL O 9683 4.698 6.842 6.778 -0.7136 0.2520 0.1634 80VAL N 9684 4.743 6.637 6.858 0.0881 0.3986 0.8556 80VAL HN 9685 4.724 6.554 6.910 4.0335 -1.1427 0.1813 80VAL CA 9686 4.873 6.621 6.797 -0.8478 -0.9114 0.7741 80VAL HA 9687 4.932 6.710 6.811 -1.5609 -0.1329 -0.9409 80VAL CB 9688 4.959 6.510 6.863 -0.5506 -1.0151 -0.1781 80VAL HB 9689 4.962 6.524 6.973 0.0632 -2.9598 0.0928 80VAL CG1 9690 4.898 6.366 6.849 0.0963 -0.3995 -0.3567 80VAL HG11 9691 4.906 6.319 6.749 0.0585 -1.7406 0.2531 80VAL HG12 9692 4.790 6.359 6.872 0.2039 -2.6410 -0.3461 80VAL HG13 9693 4.954 6.304 6.921 -0.9277 -1.1771 -0.2054 80VAL CG2 9694 5.098 6.518 6.822 -0.7033 0.1348 0.1434 80VAL HG21 9695 5.164 6.446 6.875 -0.9237 -0.5027 -0.4372 80VAL HG22 9696 5.126 6.624 6.839 1.5685 0.1040 -2.5219 80VAL HG23 9697 5.112 6.497 6.713 2.0101 -1.3733 0.6792 80VAL C 9698 4.855 6.595 6.644 0.0071 0.3610 0.0850 80VAL O 9699 4.938 6.619 6.558 0.8911 0.0455 -0.1466 81THR N 9700 4.733 6.546 6.603 -0.4000 -0.1802 -0.1063 81THR HN 9701 4.654 6.531 6.662 -1.9940 -0.5416 -2.1984 81THR CA 9702 4.699 6.515 6.463 -0.0062 0.2163 -0.1179 81THR HA 9703 4.781 6.469 6.410 0.0642 -0.8697 0.8971 81THR CB 9704 4.570 6.417 6.442 0.2706 0.1155 -0.1475 81THR HB 9705 4.572 6.375 6.340 -0.7303 2.0310 -1.0152 81THR OG1 9706 4.440 6.480 6.474 0.1944 -0.3677 0.2811 81THR HG1 9707 4.432 6.486 6.570 0.2501 0.6768 0.2287 81THR CG2 9708 4.571 6.297 6.537 0.0247 0.5168 -0.0326 81THR HG21 9709 4.661 6.234 6.520 1.5676 2.4875 0.5015 81THR HG22 9710 4.483 6.231 6.518 1.0367 -1.7020 2.3328 81THR HG23 9711 4.584 6.333 6.642 -0.6055 2.0876 -0.4792 81THR C 9712 4.665 6.640 6.388 0.2376 -0.3498 -0.2335 81THR O 9713 4.663 6.648 6.265 0.6608 -0.1905 -0.0234 82LEU N 9714 4.631 6.749 6.455 -0.0481 0.2835 0.9307 82LEU HN 9715 4.623 6.752 6.555 -1.2951 -0.5711 0.8784 82LEU CA 9716 4.573 6.870 6.399 0.0621 -0.0052 -0.0643 82LEU HA 9717 4.497 6.835 6.331 0.4723 -0.6056 -0.2218 82LEU CB 9718 4.505 6.971 6.500 -0.9213 -0.0349 0.6980 82LEU HB1 9719 4.465 7.051 6.434 -1.3980 -0.2915 0.6712 82LEU HB2 9720 4.585 7.028 6.552 0.2094 -0.6985 -0.2536 82LEU CG 9721 4.391 6.908 6.584 -0.3154 -0.7453 0.5339 82LEU HG 9722 4.426 6.830 6.656 1.4975 1.0551 1.7092 82LEU CD1 9723 4.336 7.015 6.668 0.5159 -0.2511 0.2375 82LEU HD11 9724 4.424 7.064 6.716 0.5672 -0.3111 0.2048 82LEU HD12 9725 4.283 6.965 6.753 1.7849 -2.5248 -0.2145 82LEU HD13 9726 4.267 7.082 6.613 1.1905 2.3165 2.3343 82LEU CD2 9727 4.283 6.839 6.498 -0.5241 -0.3634 -0.2587 82LEU HD21 9728 4.256 6.897 6.407 -3.0067 0.2898 0.8225 82LEU HD22 9729 4.190 6.833 6.558 -0.0703 -0.9004 0.4027 82LEU HD23 9730 4.312 6.736 6.468 -0.1321 -0.6654 1.1104 82LEU C 9731 4.668 6.951 6.306 0.2978 0.1523 -0.4096 82LEU O 9732 4.619 7.004 6.204 -0.1185 -0.5564 -0.2224 83PRO N 9733 4.801 6.971 6.316 0.2868 0.9113 0.2440 83PRO CD 9734 4.875 6.949 6.442 -0.2963 0.3048 0.3358 83PRO HD1 9735 4.893 6.840 6.454 4.4897 0.8637 0.2038 83PRO HD2 9736 4.816 6.992 6.525 0.8806 1.1477 0.7515 83PRO CA 9737 4.882 7.031 6.214 0.4674 -0.0968 -0.0419 83PRO HA 9738 4.858 7.136 6.206 -0.7282 -0.3314 0.2553 83PRO CB 9739 5.026 7.009 6.273 0.8042 0.2242 -0.1525 83PRO HB1 9740 5.109 7.069 6.229 1.9611 -0.9805 0.3436 83PRO HB2 9741 5.057 6.904 6.254 0.9180 -0.5282 3.4032 83PRO CG 9742 5.003 7.023 6.424 0.1148 -0.0266 -0.7955 83PRO HG1 9743 5.089 6.986 6.485 1.7652 3.1554 -0.9924 83PRO HG2 9744 4.989 7.131 6.447 0.5906 -0.2539 0.7243 83PRO C 9745 4.875 6.971 6.073 0.0303 0.0759 -0.5923 83PRO O 9746 4.902 7.048 5.982 -0.0775 0.6022 0.1413 84LEU N 9747 4.834 6.840 6.064 0.3749 -0.4785 0.4195 84LEU HN 9748 4.807 6.794 6.148 -1.9173 -0.3733 -0.1801 84LEU CA 9749 4.823 6.781 5.935 -0.4999 -0.5305 -0.0357 84LEU HA 9750 4.908 6.810 5.875 -1.9299 2.7142 -0.7209 84LEU CB 9751 4.823 6.628 5.926 0.0335 -1.1041 0.0211 84LEU HB1 9752 4.835 6.595 5.820 1.8035 0.7214 -0.4065 84LEU HB2 9753 4.724 6.597 5.966 -1.4758 2.4085 -0.6464 84LEU CG 9754 4.930 6.562 6.015 0.0216 -0.7165 0.3482 84LEU HG 9755 4.918 6.593 6.121 2.5537 -0.8914 0.7445 84LEU CD1 9756 4.897 6.409 6.007 0.0188 0.2875 0.0051 84LEU HD11 9757 4.995 6.356 6.009 0.2862 0.7051 -1.0439 84LEU HD12 9758 4.855 6.372 5.910 -0.3121 0.2902 0.1466 84LEU HD13 9759 4.830 6.393 6.093 -0.2660 1.3332 -0.0146 84LEU CD2 9760 5.080 6.596 5.994 -0.2193 0.5695 -0.0846 84LEU HD21 9761 5.117 6.555 5.897 -3.8166 -1.4711 -0.7683 84LEU HD22 9762 5.147 6.547 6.067 -1.9966 0.8656 1.8174 84LEU HD23 9763 5.102 6.705 5.994 1.2408 0.3665 -2.4921 84LEU C 9764 4.697 6.831 5.870 0.0686 0.2875 -0.4373 84LEU O 9765 4.686 6.858 5.753 -0.2112 0.4633 0.3889 85TRP N 9766 4.590 6.837 5.952 0.0617 -0.1957 -0.2414 85TRP HN 9767 4.589 6.802 6.045 -0.5356 -0.8588 -0.4834 85TRP CA 9768 4.467 6.904 5.912 0.4913 -0.2622 -0.1894 85TRP HA 9769 4.436 6.857 5.820 -0.3763 -1.4010 0.6579 85TRP CB 9770 4.357 6.869 6.020 0.1126 -0.1659 -0.4490 85TRP HB1 9771 4.262 6.923 5.996 0.1494 -0.4693 -1.3313 85TRP HB2 9772 4.378 6.906 6.122 -0.0857 -1.0077 -0.0972 85TRP CG 9773 4.323 6.723 6.030 -0.3547 0.3549 0.3928 85TRP CD1 9774 4.323 6.641 6.142 0.5979 0.4134 -0.1521 85TRP HD1 9775 4.349 6.678 6.240 1.3438 0.3888 -0.3323 85TRP NE1 9776 4.307 6.505 6.108 -0.2277 -0.2994 -0.6165 85TRP HE1 9777 4.287 6.434 6.171 -0.3485 -1.3241 -1.7717 85TRP CE2 9778 4.284 6.495 5.974 -0.3222 0.2717 0.4648 85TRP CD2 9779 4.300 6.627 5.920 -0.3707 0.6316 0.0716 85TRP CE3 9780 4.295 6.641 5.781 0.6506 -0.3052 -1.0182 85TRP HE3 9781 4.302 6.738 5.733 1.9837 -0.3520 -0.9412 85TRP CZ3 9782 4.260 6.531 5.704 0.0201 0.1926 -0.1268 85TRP HZ3 9783 4.246 6.543 5.598 0.5820 0.7675 -0.1375 85TRP CZ2 9784 4.251 6.381 5.901 -0.2756 -0.4979 0.1263 85TRP HZ2 9785 4.208 6.298 5.955 -0.7607 -0.2367 0.1524 85TRP CH2 9786 4.250 6.403 5.763 0.2291 -0.7131 -0.7043 85TRP HH2 9787 4.225 6.317 5.701 -0.5009 -0.6632 -0.4917 85TRP C 9788 4.466 7.056 5.880 0.2839 0.5067 -0.3998 85TRP O 9789 4.396 7.108 5.789 0.0213 0.6989 0.4510 86ALA N 9790 4.539 7.137 5.959 -0.1998 0.4298 -0.7249 86ALA HN 9791 4.575 7.096 6.043 1.4316 -0.2949 -1.7252 86ALA CA 9792 4.565 7.271 5.937 0.2570 0.2277 0.7139 86ALA HA 9793 4.474 7.330 5.928 -0.3151 -0.6080 0.9156 86ALA CB 9794 4.653 7.316 6.054 -0.3988 -0.1958 0.3570 86ALA HB1 9795 4.678 7.424 6.043 1.6959 -0.6031 0.6498 86ALA HB2 9796 4.750 7.263 6.064 -0.3671 -0.0265 1.0205 86ALA HB3 9797 4.609 7.307 6.156 -0.8933 -0.9471 0.0814 86ALA C 9798 4.641 7.288 5.798 -0.1582 -0.0030 -0.8216 86ALA O 9799 4.616 7.373 5.717 -0.8407 0.2378 0.1272 87THR N 9800 4.744 7.204 5.774 -0.2714 0.3214 0.1120 87THR HN 9801 4.785 7.147 5.845 4.7303 2.6175 -0.4692 87THR CA 9802 4.833 7.199 5.651 0.7025 0.1637 0.1105 87THR HA 9803 4.862 7.301 5.633 1.0106 -0.2263 -1.7705 87THR CB 9804 4.963 7.115 5.654 -0.2800 0.0546 0.6258 87THR HB 9805 4.944 7.008 5.677 -2.4495 0.1058 -0.6400 87THR OG1 9806 5.050 7.159 5.754 -0.2608 0.6328 -0.6505 87THR HG1 9807 5.006 7.153 5.839 2.9863 0.7260 1.1929 87THR CG2 9808 5.040 7.119 5.517 0.2176 0.3377 -0.7872 87THR HG21 9809 5.061 7.222 5.482 3.0058 1.2785 2.9492 87THR HG22 9810 4.982 7.069 5.437 1.8831 1.4519 -2.7859 87THR HG23 9811 5.143 7.078 5.520 0.5956 1.2395 -1.0278 87THR C 9812 4.747 7.166 5.531 -0.2510 0.3960 -0.6353 87THR O 9813 4.762 7.227 5.426 0.4335 0.5242 -0.3007 88TYR N 9814 4.652 7.071 5.545 -0.3357 -0.5598 0.0220 88TYR HN 9815 4.647 7.018 5.630 2.8210 -1.7225 -0.3894 88TYR CA 9816 4.573 7.025 5.430 0.2995 -0.7341 -0.2295 88TYR HA 9817 4.640 7.011 5.347 -1.7528 -0.2498 -2.0682 88TYR CB 9818 4.493 6.904 5.485 -0.5813 0.1351 0.2724 88TYR HB1 9819 4.436 6.941 5.572 1.5813 1.0111 1.3900 88TYR HB2 9820 4.561 6.819 5.507 -1.7882 -1.8598 -3.0214 88TYR CG 9821 4.394 6.846 5.385 1.3578 -0.1126 -0.2336 88TYR CD1 9822 4.442 6.815 5.255 0.4382 -0.0796 -0.8775 88TYR HD1 9823 4.544 6.841 5.233 0.7375 -0.8094 -0.3840 88TYR CE1 9824 4.360 6.730 5.168 -0.0379 -0.8284 -0.3763 88TYR HE1 9825 4.399 6.702 5.071 -1.1043 0.1031 -1.1070 88TYR CZ 9826 4.226 6.723 5.199 -0.1763 0.3228 0.0335 88TYR OH 9827 4.133 6.662 5.112 -0.7330 0.1242 -0.2935 88TYR HH 9828 4.171 6.666 5.024 1.4227 -0.2083 0.5651 88TYR CD2 9829 4.262 6.811 5.427 -1.1027 0.8547 -0.5037 88TYR HD2 9830 4.227 6.833 5.526 -0.1870 -2.1947 0.6235 88TYR CE2 9831 4.177 6.761 5.329 -0.3266 -0.1230 -0.2067 88TYR HE2 9832 4.078 6.735 5.363 -0.6352 0.2659 -0.7989 88TYR C 9833 4.486 7.139 5.383 -0.0073 0.4245 0.1968 88TYR O 9834 4.469 7.178 5.268 0.2386 0.2083 -0.0881 89THR N 9835 4.420 7.211 5.479 0.3577 0.0072 1.0484 89THR HN 9836 4.441 7.202 5.576 2.2133 -0.0722 0.6702 89THR CA 9837 4.353 7.335 5.446 0.4737 -0.6277 0.3346 89THR HA 9838 4.282 7.312 5.368 1.0544 -2.1025 0.2132 89THR CB 9839 4.270 7.389 5.563 -0.1441 -0.5097 -0.6486 89THR HB 9840 4.341 7.412 5.646 0.0782 -2.6424 -0.1799 89THR OG1 9841 4.184 7.289 5.603 0.5053 -0.1800 -1.0785 89THR HG1 9842 4.231 7.225 5.658 -0.2605 0.5919 0.5616 89THR CG2 9843 4.185 7.520 5.521 -0.2889 -0.2938 0.3087 89THR HG21 9844 4.248 7.605 5.487 0.9894 -2.2076 -2.4399 89THR HG22 9845 4.125 7.555 5.608 -0.2844 -0.0082 0.2009 89THR HG23 9846 4.119 7.490 5.437 -0.6487 -0.3333 0.6024 89THR C 9847 4.443 7.449 5.394 0.1035 -0.1836 0.8727 89THR O 9848 4.407 7.521 5.298 -0.4504 -0.2898 -0.0300 90TYR N 9849 4.564 7.468 5.449 0.2824 -0.1929 -0.3064 90TYR HN 9850 4.605 7.407 5.517 0.9750 0.2975 -0.2726 90TYR CA 9851 4.652 7.586 5.428 -0.1049 -0.1005 0.2936 90TYR HA 9852 4.595 7.677 5.418 0.0329 0.0511 0.8667 90TYR CB 9853 4.740 7.605 5.563 0.5394 -0.1308 -0.7267 90TYR HB1 9854 4.796 7.513 5.590 3.0588 1.4112 -0.4041 90TYR HB2 9855 4.669 7.633 5.644 -1.1541 -2.1153 -1.4538 90TYR CG 9856 4.845 7.716 5.558 0.3702 -0.1508 0.1687 90TYR CD1 9857 4.810 7.848 5.578 0.1758 0.3183 -0.6717 90TYR HD1 9858 4.706 7.872 5.594 0.7056 1.0583 2.2471 90TYR CE1 9859 4.904 7.949 5.558 -0.2959 -0.0091 -0.4766 90TYR HE1 9860 4.880 8.049 5.591 0.3626 0.7077 -2.0896 90TYR CZ 9861 5.033 7.914 5.518 -0.1132 -0.0757 -0.8239 90TYR OH 9862 5.138 8.005 5.529 0.4358 0.0481 -0.8301 90TYR HH 9863 5.222 7.963 5.510 0.5369 0.4156 -1.2335 90TYR CD2 9864 4.978 7.680 5.519 0.1972 0.2805 0.7622 90TYR HD2 9865 5.001 7.576 5.500 1.7290 0.9789 -1.6128 90TYR CE2 9866 5.073 7.777 5.506 -0.6466 -1.0139 1.0828 90TYR HE2 9867 5.176 7.748 5.492 -0.1119 -0.3956 3.2922 90TYR C 9868 4.734 7.567 5.298 0.4426 0.0048 -0.6028 90TYR O 9869 4.790 7.661 5.250 -0.3348 -0.1765 -0.1656 91ARG N 9870 4.736 7.448 5.229 -0.7331 0.2804 -0.1092 91ARG HN 9871 4.703 7.365 5.274 2.2345 -1.5805 -1.0654 91ARG CA 9872 4.786 7.445 5.084 0.4965 0.1715 -0.1609 91ARG HA 9873 4.851 7.529 5.066 -1.1935 0.9310 -3.3299 91ARG CB 9874 4.876 7.317 5.063 -0.4238 -0.0528 0.2052 91ARG HB1 9875 4.891 7.321 4.953 -0.2107 0.7832 0.2580 91ARG HB2 9876 4.817 7.224 5.080 1.3335 -2.2779 -4.1471 91ARG CG 9877 5.015 7.309 5.121 0.7618 0.3845 -0.0997 91ARG HG1 9878 5.012 7.300 5.232 0.4916 -1.7094 -0.2252 91ARG HG2 9879 5.075 7.400 5.098 1.0963 -0.2241 -1.7684 91ARG CD 9880 5.089 7.176 5.068 0.1280 -0.2827 0.0735 91ARG HD1 9881 5.093 7.182 4.957 2.3144 0.1596 0.1224 91ARG HD2 9882 5.037 7.082 5.093 0.3562 0.0202 1.8499 91ARG NE 9883 5.226 7.181 5.122 0.6212 0.1115 -0.8211 91ARG HE 9884 5.244 7.228 5.209 0.2144 -1.8239 0.3661 91ARG CZ 9885 5.325 7.131 5.051 -0.4520 0.2181 0.7445 91ARG NH1 9886 5.308 7.068 4.937 0.5455 -0.1329 -0.1472 91ARG HH11 9887 5.380 7.014 4.893 -1.6047 -2.4620 -1.0718 91ARG HH12 9888 5.212 7.046 4.917 -0.8144 1.3228 3.7862 91ARG NH2 9889 5.448 7.157 5.096 -0.2170 0.6595 0.3874 91ARG HH21 9890 5.454 7.229 5.164 -1.5405 1.6681 -0.5156 91ARG HH22 9891 5.529 7.159 5.037 -0.1363 1.5400 0.5239 91ARG C 9892 4.675 7.454 4.984 0.0387 0.3663 -0.2130 91ARG O 9893 4.695 7.441 4.865 0.3448 -0.0840 0.1677 92ASP N 9894 4.553 7.471 5.036 0.3685 -0.5681 -1.1184 92ASP HN 9895 4.554 7.513 5.126 -0.5703 1.1447 -1.8570 92ASP CA 9896 4.432 7.470 4.963 0.3068 -0.2328 0.3086 92ASP HA 9897 4.355 7.487 5.036 0.2474 -1.8848 0.6568 92ASP CB 9898 4.435 7.572 4.838 0.1187 -0.1378 -0.3191 92ASP HB1 9899 4.329 7.581 4.805 0.1282 -1.2398 -0.6749 92ASP HB2 9900 4.488 7.528 4.751 -2.0496 -0.1793 -1.7053 92ASP CG 9901 4.477 7.713 4.877 -0.4239 0.0897 0.4999 92ASP OD1 9902 4.539 7.776 4.789 0.0911 0.0839 -0.8296 92ASP OD2 9903 4.453 7.761 4.993 0.4885 0.9100 0.1517 92ASP C 9904 4.398 7.333 4.907 -0.7295 -0.7431 0.3181 92ASP O 9905 4.364 7.314 4.789 0.6264 -0.5977 0.2093 93TYR N 9906 4.398 7.225 4.995 -0.9580 0.0150 0.3896 93TYR HN 9907 4.428 7.233 5.089 -0.8434 -0.4258 0.3940 93TYR CA 9908 4.354 7.088 4.970 -0.0695 -0.0352 0.3376 93TYR HA 9909 4.362 7.036 5.064 1.8757 0.8877 0.7308 93TYR CB 9910 4.206 7.073 4.928 -0.3097 -0.8272 0.3291 93TYR HB1 9911 4.169 6.968 4.922 -1.9399 -0.2948 0.5180 93TYR HB2 9912 4.204 7.120 4.827 0.4117 -2.5203 -0.5245 93TYR CG 9913 4.120 7.149 5.025 -0.0862 0.4140 -0.3413 93TYR CD1 9914 4.025 7.244 4.983 0.9113 -0.2299 0.0717 93TYR HD1 9915 4.023 7.275 4.879 1.4136 -1.1269 -0.2252 93TYR CE1 9916 3.945 7.305 5.080 0.8491 0.3016 -0.4749 93TYR HE1 9917 3.874 7.377 5.040 0.0245 -0.6221 -0.7197 93TYR CZ 9918 3.943 7.266 5.220 -0.2587 0.1657 0.1617 93TYR OH 9919 3.848 7.306 5.313 -0.5398 0.1848 0.1511 93TYR HH 9920 3.782 7.368 5.280 0.3286 0.5658 -0.9470 93TYR CD2 9921 4.119 7.111 5.161 0.2720 0.1262 -0.8823 93TYR HD2 9922 4.185 7.035 5.199 0.0116 -0.2253 -1.1309 93TYR CE2 9923 4.034 7.172 5.254 -0.3142 0.6107 -0.8130 93TYR HE2 9924 4.039 7.138 5.356 0.9181 0.3903 -0.9387 93TYR C 9925 4.444 7.003 4.884 0.6014 0.0891 0.3542 93TYR O 9926 4.393 6.922 4.801 -0.4954 -0.0047 0.1153 94ASP N 9927 4.581 7.017 4.904 0.4336 0.3028 0.2114 94ASP HN 9928 4.616 7.081 4.971 1.6675 -1.7808 1.6661 94ASP CA 9929 4.679 6.925 4.841 0.4417 -1.1170 0.1025 94ASP HA 9930 4.632 6.851 4.777 -0.2076 -0.7564 0.1500 94ASP CB 9931 4.773 7.011 4.747 0.1152 0.0413 -0.2884 94ASP HB1 9932 4.840 7.074 4.810 -0.7337 0.3576 0.3146 94ASP HB2 9933 4.721 7.085 4.682 1.1697 0.2490 -0.9121 94ASP CG 9934 4.867 6.926 4.669 0.3601 -0.2607 0.4540 94ASP OD1 9935 4.965 6.978 4.609 0.4872 0.7233 0.6232 94ASP OD2 9936 4.843 6.806 4.657 -0.0150 0.0988 0.5280 94ASP C 9937 4.766 6.854 4.944 0.1974 -0.6742 -0.6464 94ASP O 9938 4.815 6.918 5.037 -0.3155 -0.5550 -0.1714 95TRP N 9939 4.778 6.720 4.944 0.4124 0.4099 0.1446 95TRP HN 9940 4.744 6.678 4.860 3.1530 -0.6529 -0.5420 95TRP CA 9941 4.830 6.634 5.051 -0.6238 0.1407 -0.3380 95TRP HA 9942 4.808 6.681 5.145 -0.4181 -2.0665 0.8708 95TRP CB 9943 4.745 6.511 5.061 -0.4404 -0.1832 -0.0817 95TRP HB1 9944 4.744 6.452 4.967 0.3006 -0.4841 0.0973 95TRP HB2 9945 4.642 6.553 5.065 -0.0062 0.9558 -0.2090 95TRP CG 9946 4.764 6.422 5.178 0.9273 -0.4135 -0.4675 95TRP CD1 9947 4.835 6.310 5.181 0.2415 -0.0751 0.0458 95TRP HD1 9948 4.890 6.259 5.103 0.1855 0.0987 -0.1056 95TRP NE1 9949 4.845 6.260 5.314 0.3494 0.3037 -0.5524 95TRP HE1 9950 4.884 6.174 5.339 0.6608 0.2339 -1.2418 95TRP CE2 9951 4.782 6.345 5.395 -1.0930 -0.3401 -0.1822 95TRP CD2 9952 4.738 6.454 5.312 0.1376 -0.9281 -0.4664 95TRP CE3 9953 4.680 6.564 5.386 -0.2933 0.2487 0.1213 95TRP HE3 9954 4.653 6.661 5.347 -3.0082 0.9206 3.2227 95TRP CZ3 9955 4.639 6.544 5.520 0.4858 -1.0741 -0.1966 95TRP HZ3 9956 4.575 6.623 5.559 0.2411 -0.1817 -2.2813 95TRP CZ2 9957 4.769 6.337 5.535 -0.9320 0.4291 1.3814 95TRP HZ2 9958 4.807 6.255 5.594 0.1677 0.3517 0.5913 95TRP CH2 9959 4.684 6.437 5.593 0.0239 0.0993 -0.4225 95TRP HH2 9960 4.663 6.436 5.699 -1.0570 -0.4345 -0.6347 95TRP C 9961 4.979 6.607 5.040 -0.3298 0.3738 -0.5724 95TRP O 9962 5.020 6.541 4.943 -0.3509 -0.3675 0.4814 96PRO N 9963 5.066 6.643 5.134 0.0427 -0.3124 -0.6209 96PRO CD 9964 5.037 6.756 5.227 -0.1653 -0.5518 0.2554 96PRO HD1 9965 4.964 6.737 5.308 0.0269 0.4383 0.6722 96PRO HD2 9966 5.014 6.843 5.161 -1.2508 -1.7967 -1.0778 96PRO CA 9967 5.213 6.612 5.115 0.4524 0.4409 -0.0224 96PRO HA 9968 5.244 6.581 5.017 1.6329 1.2228 0.0779 96PRO CB 9969 5.274 6.739 5.158 -0.1386 0.6028 0.1731 96PRO HB1 9970 5.266 6.811 5.074 1.2698 -0.4791 -0.9446 96PRO HB2 9971 5.380 6.744 5.191 -0.7961 0.9230 2.4293 96PRO CG 9972 5.175 6.787 5.276 0.5453 0.0159 0.5759 96PRO HG1 9973 5.189 6.720 5.364 -0.3025 -1.6498 -0.5016 96PRO HG2 9974 5.204 6.891 5.303 -1.6941 0.4541 1.4642 96PRO C 9975 5.262 6.506 5.218 -0.2064 -0.2981 -0.5025 96PRO O 9976 5.382 6.481 5.219 0.3504 0.1231 0.2062 97PHE N 9977 5.184 6.445 5.301 0.1945 -0.1668 -0.2452 97PHE HN 9978 5.085 6.461 5.302 0.3016 0.6615 -1.1723 97PHE CA 9979 5.230 6.369 5.410 -0.0169 0.6122 -0.0425 97PHE HA 9980 5.336 6.384 5.426 0.4111 -0.9396 -1.2775 97PHE CB 9981 5.164 6.398 5.549 0.7323 -0.1728 -0.1367 97PHE HB1 9982 5.216 6.349 5.634 -0.4960 -1.6846 -0.2204 97PHE HB2 9983 5.058 6.367 5.556 1.0409 -0.8655 1.8925 97PHE CG 9984 5.162 6.547 5.575 0.0655 -0.5336 0.4403 97PHE CD1 9985 5.273 6.601 5.641 0.6565 0.3682 0.6184 97PHE HD1 9986 5.353 6.530 5.655 -0.2370 -0.8813 -0.3528 97PHE CE1 9987 5.275 6.731 5.688 -0.4457 -0.3279 -0.2128 97PHE HE1 9988 5.360 6.765 5.746 0.6272 0.4382 -2.1084 97PHE CZ 9989 5.160 6.808 5.683 -0.3355 0.5264 0.4859 97PHE HZ 9990 5.158 6.903 5.734 0.4620 0.0706 1.4054 97PHE CD2 9991 5.043 6.629 5.569 -0.1853 0.6058 0.2511 97PHE HD2 9992 4.955 6.589 5.521 0.3243 -2.2927 1.4847 97PHE CE2 9993 5.044 6.755 5.630 -0.5273 0.3188 0.4773 97PHE HE2 9994 4.956 6.817 5.632 -0.3296 0.6160 2.8312 97PHE C 9995 5.219 6.218 5.391 -0.6712 0.3944 0.4714 97PHE O 9996 5.236 6.144 5.482 -0.4315 0.4657 -0.1724 98GLY N 9997 5.192 6.169 5.264 -0.6689 -0.6798 0.0496 98GLY HN 9998 5.173 6.242 5.199 -1.4030 -1.3658 -0.5148 98GLY CA 9999 5.200 6.026 5.225 -0.1658 0.1987 0.3121 98GLY HA110000 5.281 5.982 5.280 0.1520 0.0656 -0.2560 98GLY HA210001 5.203 6.015 5.118 1.3010 -1.4586 0.4930 98GLY C10002 5.081 5.938 5.265 0.2201 0.0455 0.4875 98GLY O10003 4.988 5.983 5.335 0.0279 -0.5301 0.0103 99THR N10004 5.093 5.808 5.234 -0.4696 0.2952 0.3210 99THR HN10005 5.172 5.783 5.178 -1.9814 -2.6120 -0.7291 99THR CA10006 4.996 5.704 5.265 -0.5983 0.0531 -1.4141 99THR HA10007 4.902 5.749 5.235 -0.3669 0.6931 -1.1958 99THR CB10008 5.025 5.572 5.193 -0.8524 -0.5757 0.6707 99THR HB10009 5.123 5.526 5.216 -0.0761 1.4623 1.6905 99THR OG110010 5.015 5.582 5.055 0.6402 -0.1923 0.1669 99THR HG110011 5.062 5.661 5.028 1.6618 -0.7438 0.2699 99THR CG210012 4.916 5.461 5.229 -0.6466 -0.2524 -0.3711 99THR HG2110013 4.913 5.376 5.159 1.4252 0.1054 -0.9564 99THR HG2210014 4.812 5.500 5.229 -0.7833 -0.6004 0.1002 99THR HG2310015 4.942 5.440 5.335 -3.7133 2.4323 1.1085 99THR C10016 4.984 5.683 5.415 -0.0250 -0.5366 0.5988 99THR O10017 4.871 5.683 5.466 0.4508 -0.7303 -0.0824 100PHE N10018 5.099 5.669 5.492 -0.0907 -0.8801 0.7206 100PHE HN10019 5.190 5.697 5.464 0.5819 0.1433 3.5799 100PHE CA10020 5.095 5.633 5.631 0.5801 0.1451 -0.3510 100PHE HA10021 5.028 5.548 5.635 2.4976 -1.4023 1.6743 100PHE CB10022 5.240 5.602 5.687 -0.1014 0.3011 0.2049 100PHE HB110023 5.306 5.689 5.670 0.1619 0.1987 0.6780 100PHE HB210024 5.287 5.519 5.630 -0.6698 -0.0768 0.2733 100PHE CG10025 5.229 5.572 5.834 0.2125 0.1670 -0.0994 100PHE CD110026 5.161 5.460 5.880 0.2422 -0.0891 -0.2144 100PHE HD110027 5.106 5.403 5.806 -0.0887 1.6141 -1.3485 100PHE CE110028 5.152 5.429 6.015 -1.0633 -0.3778 -0.1708 100PHE HE110029 5.081 5.353 6.042 -0.8535 -1.0187 -1.3333 100PHE CZ10030 5.230 5.504 6.105 0.9578 -0.6499 0.0346 100PHE HZ10031 5.213 5.494 6.211 0.0729 2.2714 0.2586 100PHE CD210032 5.281 5.660 5.927 -0.4315 0.1294 0.8218 100PHE HD210033 5.316 5.756 5.894 -2.4998 1.0342 1.1192 100PHE CE210034 5.290 5.625 6.059 0.7031 0.0630 -0.4392 100PHE HE210035 5.336 5.692 6.130 -0.8631 0.2716 0.4165 100PHE C10036 5.018 5.732 5.714 0.4893 -0.1640 0.1551 100PHE O10037 4.930 5.698 5.795 -0.1079 -0.0716 0.5847 101PHE N10038 5.048 5.862 5.697 -0.3610 -0.2563 -0.0374 101PHE HN10039 5.128 5.900 5.651 1.0185 -1.5701 1.1584 101PHE CA10040 4.990 5.967 5.770 0.0564 0.5498 0.4600 101PHE HA10041 4.973 5.927 5.869 -0.7547 -1.4097 -0.4123 101PHE CB10042 5.067 6.102 5.770 -0.4166 0.9964 -0.0170 101PHE HB110043 5.007 6.175 5.828 -0.0176 -0.9566 3.0978 101PHE HB210044 5.089 6.131 5.665 0.8469 -1.3026 -0.4645 101PHE CG10045 5.196 6.096 5.858 0.7288 -0.2233 -0.2795 101PHE CD110046 5.194 6.050 5.997 0.6723 -0.0244 -0.0078 101PHE HD110047 5.097 6.030 6.040 -0.0958 1.5099 -0.9246 101PHE CE110048 5.311 6.032 6.066 0.1922 0.7598 -0.9491 101PHE HE110049 5.305 5.998 6.168 -0.0738 -1.8234 -1.7582 101PHE CZ10050 5.434 6.058 6.004 -0.4557 0.3700 -0.1124 101PHE HZ10051 5.526 6.043 6.058 0.3443 -1.3188 -1.8298 101PHE CD210052 5.320 6.137 5.804 0.5086 0.5868 0.3547 101PHE HD210053 5.342 6.168 5.703 0.8825 1.6174 0.7441 101PHE CE210054 5.437 6.118 5.882 -0.0451 0.2144 -0.1505 101PHE HE210055 5.529 6.134 5.827 -0.2180 1.1606 -0.1836 101PHE C10056 4.846 5.986 5.731 0.1359 -0.1312 0.5632 101PHE O10057 4.768 6.011 5.826 0.0791 -0.1843 -0.2067 102CYS N10058 4.809 5.966 5.601 -0.4398 0.4359 0.1629 102CYS HN10059 4.883 5.943 5.538 1.2300 0.2859 2.0944 102CYS CA10060 4.673 5.979 5.563 -0.2215 -0.3249 -0.5910 102CYS HA10061 4.632 6.070 5.604 2.0875 -0.4397 2.3284 102CYS CB10062 4.657 5.984 5.415 -0.6745 0.0815 0.1656 102CYS HB110063 4.705 5.902 5.357 -0.0355 -0.7274 1.7746 102CYS HB210064 4.699 6.080 5.377 0.6775 -1.0160 -1.2144 102CYS SG10065 4.484 5.960 5.351 -0.1530 -0.0632 -0.3308 102CYS C10066 4.582 5.869 5.630 -0.5676 0.5157 0.0513 102CYS O10067 4.479 5.899 5.690 -0.5274 0.1540 0.1905 103LYS N10068 4.625 5.741 5.641 0.0192 0.2583 -0.3802 103LYS HN10069 4.708 5.707 5.597 0.7824 0.8870 0.5227 103LYS CA10070 4.567 5.647 5.722 0.1063 -0.1106 0.0403 103LYS HA10071 4.462 5.648 5.694 -0.1831 -1.0220 1.0213 103LYS CB10072 4.635 5.505 5.697 0.0983 0.5057 0.2282 103LYS HB110073 4.592 5.433 5.769 -1.2348 -0.5681 -1.5594 103LYS HB210074 4.743 5.519 5.718 0.2098 0.5864 -0.3749 103LYS CG10075 4.624 5.453 5.550 0.6314 -0.4818 0.3059 103LYS HG110076 4.651 5.527 5.471 -1.5647 -0.5074 -0.5548 103LYS HG210077 4.520 5.424 5.525 0.2194 0.4674 0.8712 103LYS CD10078 4.705 5.331 5.523 -0.8881 -0.3757 0.0434 103LYS HD110079 4.692 5.256 5.603 0.3593 -0.2165 0.4240 103LYS HD210080 4.811 5.363 5.509 -1.5200 1.3898 -1.0787 103LYS CE10081 4.674 5.250 5.393 0.7029 0.3022 0.6606 103LYS HE110082 4.733 5.156 5.390 2.5447 1.4283 -0.4592 103LYS HE210083 4.698 5.319 5.309 -0.6273 1.7939 1.4339 103LYS NZ10084 4.534 5.210 5.376 0.6965 0.1112 0.4109 103LYS HZ110085 4.491 5.285 5.318 0.7488 0.3382 0.6610 103LYS HZ210086 4.482 5.218 5.466 1.8007 -1.9021 1.2905 103LYS HZ310087 4.517 5.115 5.337 -0.7309 -0.5118 2.3389 103LYS C10088 4.566 5.681 5.874 -0.2569 0.1672 -0.2254 103LYS O10089 4.458 5.674 5.929 -0.2866 0.1811 -0.6625 104LEU N10090 4.682 5.711 5.937 -0.2994 -0.2579 0.1183 104LEU HN10091 4.768 5.723 5.887 -1.5118 3.4095 -1.4447 104LEU CA10092 4.703 5.737 6.074 -0.5451 0.2306 -0.2418 104LEU HA10093 4.672 5.651 6.133 -0.3192 -1.0046 -1.8367 104LEU CB10094 4.860 5.758 6.104 0.1500 0.1096 -0.0827 104LEU HB110095 4.910 5.843 6.054 0.3140 -1.0729 -2.0455 104LEU HB210096 4.910 5.671 6.056 0.8384 0.3444 0.2042 104LEU CG10097 4.899 5.772 6.255 -0.6447 0.0124 0.2404 104LEU HG10098 4.848 5.862 6.293 0.6746 1.4258 -1.1964 104LEU CD110099 4.863 5.651 6.330 -0.3374 0.1846 -0.8004 104LEU HD1110100 4.880 5.657 6.440 -0.5724 0.4783 -0.7786 104LEU HD1210101 4.918 5.563 6.290 -0.2901 0.9494 -2.4945 104LEU HD1310102 4.756 5.620 6.330 -0.2082 -0.3428 0.7688 104LEU CD210103 5.050 5.800 6.270 0.3171 0.7385 0.0331 104LEU HD2110104 5.090 5.856 6.182 0.4485 1.4631 0.5400 104LEU HD2210105 5.107 5.706 6.286 -3.4760 -1.7852 0.0190 104LEU HD2310106 5.086 5.865 6.352 0.4009 1.1798 -0.3473 104LEU C10107 4.625 5.853 6.129 -0.7295 -0.4041 -0.4433 104LEU O10108 4.559 5.848 6.233 0.8474 0.3003 0.6201 105SER N10109 4.637 5.963 6.052 -0.1713 0.7315 0.0483 105SER HN10110 4.688 5.954 5.966 0.8634 1.3282 0.5825 105SER CA10111 4.585 6.098 6.086 0.3547 0.3870 0.2708 105SER HA10112 4.622 6.132 6.182 -1.8458 1.7030 0.7232 105SER CB10113 4.606 6.210 5.984 -0.0039 0.2014 -0.1561 105SER HB110114 4.564 6.185 5.884 2.9464 0.6514 -1.6184 105SER HB210115 4.713 6.204 5.956 0.1104 -1.4994 0.5046 105SER OG10116 4.568 6.341 6.026 -0.4334 -0.5704 -0.2386 105SER HG110117 4.494 6.373 5.974 0.4722 -0.3467 -1.4259 105SER C10118 4.438 6.085 6.101 -0.6905 -0.6746 0.1300 105SER O10119 4.383 6.140 6.197 0.0667 0.4799 -0.1689 106SER N10120 4.375 6.015 6.008 0.2190 0.1823 0.4645 106SER HN10121 4.415 5.982 5.924 0.7414 0.3251 0.6551 106SER CA10122 4.232 5.988 6.032 0.0971 0.8840 -0.1386 106SER HA10123 4.180 6.077 6.066 0.0072 0.1331 1.7813 106SER CB10124 4.171 5.926 5.904 0.1958 -0.0574 -0.2579 106SER HB110125 4.200 5.820 5.891 -0.5465 0.0399 -3.7850 106SER HB210126 4.194 5.985 5.812 -0.2861 0.2534 -0.1886 106SER OG10127 4.028 5.924 5.905 -0.0288 0.2926 0.2818 106SER HG110128 3.993 6.012 5.919 -1.3686 0.3899 -2.9254 106SER C10129 4.204 5.892 6.151 0.5541 -0.0046 -0.2052 106SER O10130 4.113 5.922 6.229 0.1450 0.2814 -0.3711 107TYR N10131 4.272 5.778 6.165 0.0119 0.0458 -0.3926 107TYR HN10132 4.337 5.755 6.094 1.5941 0.5568 0.8418 107TYR CA10133 4.249 5.672 6.261 -0.5799 0.4074 0.0082 107TYR HA10134 4.148 5.638 6.244 -0.6664 1.3922 -1.6105 107TYR CB10135 4.347 5.547 6.233 -0.1728 -0.3603 -0.6399 107TYR HB110136 4.439 5.599 6.199 0.2722 -0.7208 -0.0143 107TYR HB210137 4.315 5.485 6.147 -1.6266 0.5577 -0.7981 107TYR CG10138 4.380 5.459 6.354 -0.6867 -0.4593 1.2047 107TYR CD110139 4.312 5.345 6.375 -0.5951 0.3304 0.4774 107TYR HD110140 4.227 5.322 6.312 -1.5071 2.0143 1.0503 107TYR CE110141 4.348 5.259 6.472 -0.8164 1.0115 0.5337 107TYR HE110142 4.286 5.172 6.486 1.0863 -0.5404 -0.2286 107TYR CZ10143 4.465 5.284 6.547 -0.1555 -0.4045 -0.0719 107TYR OH10144 4.498 5.208 6.665 -0.5000 -0.0206 -0.1306 107TYR HH10145 4.584 5.244 6.688 -0.1201 -0.9849 -0.0241 107TYR CD210146 4.493 5.490 6.430 0.0839 -0.0563 0.1949 107TYR HD210147 4.552 5.577 6.407 1.0188 -1.3299 -2.5509 107TYR CE210148 4.542 5.399 6.525 0.1006 0.5532 0.1351 107TYR HE210149 4.619 5.435 6.591 -1.2987 1.7781 1.1674 107TYR C10150 4.260 5.710 6.410 -0.3673 -0.2988 -0.2145 107TYR O10151 4.164 5.694 6.485 -0.2545 -0.1074 0.1475 108LEU N10152 4.361 5.791 6.451 0.0989 -0.1392 1.0313 108LEU HN10153 4.431 5.811 6.383 -0.7154 -1.4530 -0.2463 108LEU CA10154 4.369 5.855 6.581 0.2535 -0.2537 0.6114 108LEU HA10155 4.367 5.773 6.652 -0.8455 -0.2927 0.5544 108LEU CB10156 4.495 5.933 6.609 -0.6142 -0.2548 -0.0735 108LEU HB110157 4.475 5.962 6.715 1.0903 -0.9602 0.4766 108LEU HB210158 4.479 6.016 6.538 -2.7523 -1.0085 -0.5527 108LEU CG10159 4.630 5.852 6.601 0.4771 -0.5916 -0.6095 108LEU HG10160 4.644 5.805 6.501 0.3961 -0.9351 -0.4602 108LEU CD110161 4.741 5.954 6.617 0.2294 -0.7959 -0.0311 108LEU HD1110162 4.727 6.046 6.556 0.2508 -0.1580 0.9087 108LEU HD1210163 4.836 5.905 6.587 -0.1722 -0.7787 -1.3895 108LEU HD1310164 4.743 6.001 6.718 -1.5411 -2.4824 0.8331 108LEU CD210165 4.655 5.742 6.705 -0.4386 -0.4516 -0.3319 108LEU HD2110166 4.764 5.722 6.712 0.3328 2.7205 -1.6674 108LEU HD2210167 4.602 5.647 6.680 -1.9405 0.6158 -1.4622 108LEU HD2310168 4.633 5.779 6.807 0.1091 -0.2267 -0.2911 108LEU C10169 4.247 5.934 6.614 0.0529 -0.5108 0.4271 108LEU O10170 4.212 5.940 6.733 -0.2372 0.4186 -0.4939 109ILE N10171 4.172 5.999 6.522 -0.3382 0.0900 -0.3922 109ILE HN10172 4.199 6.011 6.427 -0.0089 1.3945 -0.1573 109ILE CA10173 4.051 6.072 6.562 -0.0774 0.3559 0.7166 109ILE HA10174 4.085 6.135 6.643 -1.2874 0.7590 0.9195 109ILE CB10175 4.002 6.163 6.450 -0.0722 -0.0944 0.4462 109ILE HB10176 3.983 6.098 6.362 1.1228 -0.1060 0.1743 109ILE CG210177 3.861 6.221 6.481 -0.2047 -0.3538 0.2440 109ILE HG2110178 3.817 6.272 6.392 2.2704 3.7732 1.1043 109ILE HG2210179 3.882 6.295 6.561 -0.1407 2.0600 -1.8631 109ILE HG2310180 3.777 6.154 6.510 -2.0503 0.6332 -2.3909 109ILE CG110181 4.103 6.269 6.418 -0.3915 -0.2434 -0.3769 109ILE HG1110182 4.208 6.238 6.399 -0.6081 -1.0177 -0.3649 109ILE HG1210183 4.107 6.326 6.514 1.5720 -2.7246 1.1477 109ILE CD10184 4.066 6.354 6.293 0.4186 0.1530 -0.0677 109ILE HD110185 3.964 6.400 6.292 0.2970 0.0907 2.5299 109ILE HD210186 4.080 6.307 6.193 -1.6531 -0.6900 -0.0269 109ILE HD310187 4.139 6.436 6.303 -0.4992 0.8950 0.7414 109ILE C10188 3.937 5.979 6.607 0.2406 0.1427 -0.3822 109ILE O10189 3.860 6.000 6.700 -0.0328 0.1770 -0.5102 110PHE N10190 3.924 5.866 6.528 0.1693 0.4748 0.5246 110PHE HN10191 3.988 5.856 6.452 0.8978 -0.2314 1.2077 110PHE CA10192 3.831 5.761 6.568 0.3895 -0.7156 0.3473 110PHE HA10193 3.737 5.812 6.587 1.1837 0.2428 1.8906 110PHE CB10194 3.823 5.649 6.458 -0.0178 0.0470 -0.4628 110PHE HB110195 3.819 5.550 6.508 -0.4732 -0.0782 -0.7343 110PHE HB210196 3.916 5.658 6.398 -0.3221 -1.5912 -1.2328 110PHE CG10197 3.710 5.658 6.367 0.7431 -0.4720 -0.0024 110PHE CD110198 3.632 5.547 6.335 -0.4068 -0.2591 1.2006 110PHE HD110199 3.652 5.451 6.380 -1.5522 -0.3217 1.6209 110PHE CE110200 3.520 5.560 6.248 0.7058 -0.2329 -0.0744 110PHE HE110201 3.446 5.485 6.223 -1.0706 1.1275 0.8791 110PHE CZ10202 3.498 5.680 6.185 -0.3584 -0.0538 -0.3545 110PHE HZ10203 3.412 5.685 6.120 0.4708 0.2794 -1.4559 110PHE CD210204 3.681 5.775 6.299 -0.4019 0.0021 1.1798 110PHE HD210205 3.743 5.860 6.323 -0.0393 -0.2961 1.2879 110PHE CE210206 3.577 5.789 6.208 -0.0708 -0.3766 0.0579 110PHE HE210207 3.563 5.885 6.159 -0.7435 -0.5991 -0.1963 110PHE C10208 3.865 5.694 6.698 0.5366 0.1196 -0.1398 110PHE O10209 3.776 5.645 6.769 -0.0521 0.3850 0.2410 111VAL N10210 3.999 5.670 6.728 0.5977 -0.0753 0.1216 111VAL HN10211 4.066 5.704 6.663 -0.9120 0.0485 -1.4097 111VAL CA10212 4.045 5.616 6.853 -0.9394 0.9436 0.2256 111VAL HA10213 3.993 5.524 6.873 0.5431 0.2533 1.0250 111VAL CB10214 4.205 5.595 6.871 -0.0141 -0.4979 0.5492 111VAL HB10215 4.261 5.690 6.858 0.8734 -1.3679 -2.7761 111VAL CG110216 4.231 5.538 7.011 -0.3384 0.1798 -0.2897 111VAL HG1110217 4.194 5.612 7.085 -0.6357 -0.2937 0.0474 111VAL HG1210218 4.333 5.507 7.041 -1.1850 -2.3435 0.2943 111VAL HG1310219 4.172 5.446 7.035 0.6426 -0.4456 -0.2031 111VAL CG210220 4.255 5.494 6.761 -0.3072 -0.2217 0.3363 111VAL HG2110221 4.258 5.540 6.660 -0.0174 -0.5157 0.2126 111VAL HG2210222 4.210 5.394 6.745 0.5946 -0.4242 -1.0896 111VAL HG2310223 4.354 5.466 6.802 -0.4130 -1.7525 -0.4219 111VAL C10224 3.993 5.715 6.966 -0.6337 0.8478 0.5198 111VAL O10225 3.926 5.679 7.060 0.8613 0.2793 -0.3516 112ASN N10226 4.020 5.846 6.948 0.1111 0.2529 0.3672 112ASN HN10227 4.087 5.881 6.883 -0.7106 -0.1140 -0.7186 112ASN CA10228 3.976 5.948 7.036 -0.2151 0.0392 -0.2100 112ASN HA10229 4.017 5.921 7.133 -0.8331 -0.0567 0.0317 112ASN CB10230 4.039 6.094 7.009 0.2736 -0.0526 -0.2726 112ASN HB110231 4.036 6.109 6.899 0.8956 -0.5938 -0.3727 112ASN HB210232 4.148 6.098 7.033 -0.1204 1.0735 1.5607 112ASN CG10233 3.966 6.211 7.077 0.6685 0.4506 -0.4377 112ASN OD110234 3.861 6.255 7.025 -0.3345 -0.0784 0.5413 112ASN ND210235 4.013 6.266 7.188 -0.5165 0.1327 0.5472 112ASN HD2110236 3.968 6.349 7.222 -0.2014 0.2353 0.7180 112ASN HD2210237 4.106 6.245 7.219 0.0513 3.4501 1.5399 112ASN C10238 3.827 5.960 7.069 0.6849 -0.1317 0.2836 112ASN O10239 3.786 5.951 7.185 -0.1194 -0.0399 0.3675 113MET N10240 3.744 5.957 6.956 -0.3373 0.4646 -0.3777 113MET HN10241 3.781 5.957 6.863 0.7176 2.2264 -0.0151 113MET CA10242 3.603 5.937 6.960 -0.0681 0.0863 0.1540 113MET HA10243 3.558 6.028 6.996 0.0892 -0.5138 1.9750 113MET CB10244 3.549 5.922 6.814 -0.2484 0.5440 0.0788 113MET HB110245 3.611 5.843 6.767 1.2671 2.1339 -0.7317 113MET HB210246 3.555 6.019 6.759 -1.3823 0.6485 0.1079 113MET CG10247 3.401 5.866 6.784 -0.1883 -0.1661 -1.0869 113MET HG110248 3.336 5.922 6.855 2.4470 1.2795 0.3344 113MET HG210249 3.409 5.759 6.813 -0.1316 0.1162 0.0112 113MET SD10250 3.346 5.885 6.616 -0.3530 0.3656 -0.0387 113MET CE10251 3.393 5.710 6.572 0.3424 -0.9292 -0.2175 113MET HE110252 3.338 5.633 6.630 0.9031 0.1956 1.9101 113MET HE210253 3.503 5.691 6.573 0.5041 -0.2380 -2.1268 113MET HE310254 3.356 5.683 6.471 -0.4850 1.6901 -0.6850 113MET C10255 3.555 5.821 7.038 0.2341 0.2541 -0.0168 113MET O10256 3.462 5.831 7.117 1.2757 0.6096 0.1397 114TYR N10257 3.623 5.705 7.028 -0.1903 -1.0445 0.0512 114TYR HN10258 3.704 5.692 6.972 -1.7842 1.3469 -3.1336 114TYR CA10259 3.586 5.587 7.104 0.0382 -0.5115 -0.2975 114TYR HA10260 3.478 5.583 7.112 0.0697 0.1072 0.5076 114TYR CB10261 3.636 5.455 7.038 0.0204 -0.3841 -0.0769 114TYR HB110262 3.611 5.367 7.101 -1.0932 -0.2903 -0.3542 114TYR HB210263 3.745 5.451 7.018 -0.1414 -2.9606 -0.8638 114TYR CG10264 3.551 5.423 6.913 -0.2402 -0.4313 -0.5332 114TYR CD110265 3.413 5.396 6.925 0.3251 0.3415 0.3210 114TYR HD110266 3.367 5.398 7.023 0.7399 -0.4488 0.5382 114TYR CE110267 3.341 5.368 6.813 0.9300 -0.6573 -0.5774 114TYR HE110268 3.237 5.342 6.823 0.0211 2.5667 -0.4975 114TYR CZ10269 3.398 5.351 6.686 0.1696 -0.6013 0.3139 114TYR OH10270 3.313 5.312 6.582 0.2449 0.2872 0.1233 114TYR HH10271 3.364 5.253 6.527 -0.1644 -0.1055 0.1632 114TYR CD210272 3.611 5.400 6.789 0.3317 -0.1005 -0.5497 114TYR HD210273 3.718 5.410 6.780 0.1515 1.3408 -1.3425 114TYR CE210274 3.538 5.360 6.674 -0.1972 0.6509 -0.3609 114TYR HE210275 3.594 5.341 6.584 1.0025 -0.9317 0.6557 114TYR C10276 3.625 5.604 7.251 0.0459 0.6151 0.0587 114TYR O10277 3.543 5.586 7.340 -0.0566 0.3591 0.3165 115ALA N10278 3.758 5.617 7.275 0.1239 0.1390 0.3057 115ALA HN10279 3.812 5.624 7.192 -1.0794 0.2849 -0.5005 115ALA CA10280 3.824 5.615 7.403 0.3891 -0.1525 -0.4732 115ALA HA10281 3.810 5.513 7.438 -0.1410 0.4948 1.3179 115ALA CB10282 3.968 5.653 7.382 0.5480 -0.0337 -0.1128 115ALA HB110283 3.980 5.761 7.360 1.6236 -0.1902 -0.3367 115ALA HB210284 4.025 5.594 7.308 1.2522 0.5540 -0.0519 115ALA HB310285 4.024 5.632 7.475 0.2746 1.8921 0.5453 115ALA C10286 3.759 5.720 7.500 0.2062 0.1871 0.2686 115ALA O10287 3.737 5.686 7.617 0.5481 -0.3757 -0.5131 116SER N10288 3.737 5.843 7.457 0.0375 0.6902 -0.2381 116SER HN10289 3.771 5.871 7.368 -0.6724 0.6825 -0.5130 116SER CA10290 3.686 5.953 7.532 0.4549 -0.0721 -0.0950 116SER HA10291 3.754 5.963 7.616 2.3438 -0.0985 -1.5322 116SER CB10292 3.680 6.093 7.455 -0.3043 -0.0741 0.7375 116SER HB110293 3.617 6.080 7.365 1.0981 3.3183 -0.9129 116SER HB210294 3.785 6.100 7.419 -0.4588 -2.1410 -0.2554 116SER OG10295 3.654 6.207 7.524 -0.5309 -0.3733 0.5726 116SER HG110296 3.737 6.245 7.552 0.2780 -1.1462 -0.6834 116SER C10297 3.548 5.929 7.585 -0.6843 1.0324 0.5998 116SER O10298 3.516 5.948 7.703 -0.0968 -0.1531 0.0607 117VAL N10299 3.449 5.878 7.507 -0.5545 0.4977 0.4190 117VAL HN10300 3.469 5.866 7.410 -0.3357 3.7561 -0.0356 117VAL CA10301 3.315 5.857 7.552 0.4087 -0.3006 0.1490 117VAL HA10302 3.293 5.929 7.629 1.5927 0.7166 -0.4295 117VAL CB10303 3.212 5.866 7.445 -0.3930 0.2784 -0.6779 117VAL HB10304 3.238 5.956 7.385 1.6376 0.7118 0.7376 117VAL CG110305 3.209 5.737 7.363 -0.5576 -0.5135 -0.2405 117VAL HG1110306 3.130 5.737 7.285 -1.3577 -1.0209 0.5441 117VAL HG1210307 3.171 5.653 7.426 1.0570 -1.1951 -0.1206 117VAL HG1310308 3.304 5.707 7.314 0.2222 -1.3221 1.6821 117VAL CG210309 3.081 5.901 7.511 0.2384 0.1141 -0.5036 117VAL HG2110310 3.007 5.931 7.434 0.2447 -0.1312 -0.6056 117VAL HG2210311 3.082 5.991 7.577 3.3214 0.0136 -0.2338 117VAL HG2310312 3.038 5.814 7.566 -1.0458 0.8192 -0.3684 117VAL C10313 3.318 5.725 7.627 -0.2681 0.8550 -0.1953 117VAL O10314 3.255 5.722 7.730 0.3728 0.0846 -0.2251 118PHE N10315 3.401 5.621 7.591 0.2964 0.4128 -0.4607 118PHE HN10316 3.450 5.625 7.504 -0.8889 -1.7651 -1.2950 118PHE CA10317 3.411 5.507 7.688 0.5076 -0.4517 -0.0900 118PHE HA10318 3.315 5.458 7.689 -0.9051 2.0512 -2.0841 118PHE CB10319 3.522 5.408 7.638 -1.2378 0.3080 -0.4675 118PHE HB110320 3.554 5.337 7.717 2.3554 -0.3443 -2.2835 118PHE HB210321 3.614 5.467 7.617 -1.6408 0.4682 -1.9040 118PHE CG10322 3.486 5.332 7.511 -0.0473 0.3082 -0.8177 118PHE CD110323 3.377 5.357 7.427 0.3093 0.9551 0.4193 118PHE HD110324 3.303 5.431 7.455 -1.2351 -0.7157 0.9617 118PHE CE110325 3.372 5.301 7.296 0.1320 -0.3593 -0.2712 118PHE HE110326 3.285 5.313 7.235 0.4907 -0.0246 -0.7254 118PHE CZ10327 3.458 5.193 7.268 0.4230 0.2974 0.5262 118PHE HZ10328 3.450 5.134 7.179 4.6520 0.3798 -0.0757 118PHE CD210329 3.576 5.235 7.472 0.0897 0.1245 -0.0608 118PHE HD210330 3.664 5.214 7.530 -0.9433 -2.3043 0.7634 118PHE CE210331 3.566 5.159 7.351 0.6580 -0.4086 0.0429 118PHE HE210332 3.640 5.087 7.321 1.6996 -0.2719 2.1259 118PHE C10333 3.455 5.541 7.828 -0.3854 -0.4134 -0.7796 118PHE O10334 3.404 5.478 7.921 -0.1046 -0.4828 -0.2426 119CYS N10335 3.556 5.637 7.846 0.4475 0.1642 -0.1716 119CYS HN10336 3.608 5.666 7.765 0.7140 1.1897 0.3540 119CYS CA10337 3.588 5.696 7.974 0.4163 -0.4876 0.6850 119CYS HA10338 3.617 5.614 8.039 0.4614 -0.7097 0.3863 119CYS CB10339 3.706 5.795 7.950 0.2430 0.7454 -0.1691 119CYS HB110340 3.714 5.863 8.037 -0.9189 0.3557 0.2559 119CYS HB210341 3.687 5.851 7.856 -1.3897 -0.1149 -0.3905 119CYS SG10342 3.864 5.714 7.931 -0.0386 -0.2373 0.0182 119CYS HG110343 3.850 5.675 7.805 0.3175 0.6643 -0.3080 119CYS C10344 3.476 5.767 8.047 -0.1793 -0.1069 0.3241 119CYS O10345 3.458 5.745 8.164 0.1163 0.3780 0.1905 120LEU N10346 3.398 5.845 7.981 0.2669 -0.2540 0.2876 120LEU HN10347 3.414 5.850 7.882 -2.7431 -1.9898 -0.4292 120LEU CA10348 3.282 5.905 8.044 -0.0483 -0.1248 -0.0075 120LEU HA10349 3.306 5.947 8.140 -1.5323 0.5569 0.0923 120LEU CB10350 3.223 6.012 7.947 0.1797 -0.2131 0.2797 120LEU HB110351 3.117 6.028 7.978 -0.7388 -2.5744 -1.4148 120LEU HB210352 3.214 5.967 7.846 1.5706 0.0109 0.0355 120LEU CG10353 3.310 6.136 7.945 -0.3752 0.4079 -0.4938 120LEU HG10354 3.401 6.110 7.887 0.6129 -0.4741 1.3619 120LEU CD110355 3.241 6.246 7.870 0.4044 0.1482 0.0010 120LEU HD1110356 3.158 6.279 7.935 -0.7820 0.3808 -1.5520 120LEU HD1210357 3.191 6.221 7.773 2.0184 -1.0671 -0.5566 120LEU HD1310358 3.301 6.339 7.860 -0.7967 0.7425 -2.8280 120LEU CD210359 3.368 6.184 8.082 -0.1715 -0.4635 0.6484 120LEU HD2110360 3.287 6.198 8.157 0.0814 1.1478 0.6415 120LEU HD2210361 3.428 6.276 8.065 -1.9196 0.7781 0.9520 120LEU HD2310362 3.433 6.106 8.126 1.1710 -0.1527 -0.7079 120LEU C10363 3.172 5.799 8.071 -0.3501 -0.1564 0.5097 120LEU O10364 3.094 5.805 8.170 0.1720 -0.4370 0.3316 121THR N10365 3.145 5.696 7.988 -0.0256 0.0997 -0.2235 121THR HN10366 3.198 5.708 7.904 -0.7062 1.0853 -0.5310 121THR CA10367 3.062 5.583 8.005 0.7057 0.6297 -0.0477 121THR HA10368 2.966 5.631 8.022 1.3727 1.8082 0.4784 121THR CB10369 3.058 5.487 7.885 0.0715 0.0408 0.2364 121THR HB10370 3.150 5.426 7.869 -0.0994 0.0220 -0.7495 121THR OG110371 3.035 5.556 7.763 -0.0154 0.4265 0.2570 121THR HG110372 3.108 5.619 7.756 2.4592 -2.1668 0.9368 121THR CG210373 2.939 5.385 7.912 -0.1699 -0.4419 0.5258 121THR HG2110374 2.959 5.312 7.993 -1.2635 -0.9398 0.3673 121THR HG2210375 2.918 5.334 7.815 -0.9324 2.0619 -0.7110 121THR HG2310376 2.844 5.438 7.933 0.4106 -0.2918 2.9857 121THR C10377 3.100 5.513 8.133 0.6357 0.0462 0.3003 121THR O10378 3.011 5.494 8.217 0.3554 0.0225 0.4785 122GLY N10379 3.229 5.483 8.145 0.3086 0.3809 -0.4645 122GLY HN10380 3.296 5.517 8.079 -0.8133 1.0690 -1.2900 122GLY CA10381 3.283 5.405 8.260 -0.3198 0.4830 0.6700 122GLY HA110382 3.382 5.380 8.225 -0.1967 1.6683 0.1198 122GLY HA210383 3.216 5.324 8.286 -0.0155 -0.9421 -2.5730 122GLY C10384 3.295 5.478 8.388 0.2783 -0.2181 0.0842 122GLY O10385 3.278 5.425 8.495 0.5141 0.4349 -0.0332 123LEU N10386 3.323 5.610 8.372 -0.2243 -0.4785 0.1876 123LEU HN10387 3.337 5.654 8.284 -0.5873 -1.5920 -0.4334 123LEU CA10388 3.322 5.708 8.477 -0.0822 -0.6617 0.3932 123LEU HA10389 3.385 5.675 8.558 -2.5826 -0.6619 2.4765 123LEU CB10390 3.381 5.844 8.424 -0.5428 0.0562 -0.4469 123LEU HB110391 3.324 5.874 8.334 -1.9044 2.2434 1.0649 123LEU HB210392 3.485 5.844 8.385 -0.7758 1.1053 -1.1113 123LEU CG10393 3.371 5.970 8.520 0.5303 -0.5939 -0.2907 123LEU HG10394 3.265 6.002 8.533 0.9735 1.2897 -0.9822 123LEU CD110395 3.423 5.963 8.667 -0.0273 -0.0432 -0.2002 123LEU HD1110396 3.387 6.059 8.710 -0.2334 -0.1414 -0.1548 123LEU HD1210397 3.532 5.965 8.685 -0.1903 -1.4033 1.0736 123LEU HD1310398 3.370 5.885 8.724 -2.8370 0.1183 -2.3298 123LEU CD210399 3.431 6.088 8.444 -0.6457 -0.4163 0.0596 123LEU HD2110400 3.431 6.184 8.501 -0.6869 1.1276 -2.3827 123LEU HD2210401 3.369 6.101 8.353 -1.6818 -1.3771 0.6056 123LEU HD2310402 3.536 6.061 8.418 -0.3210 -1.0027 1.8720 123LEU C10403 3.183 5.730 8.533 0.3862 -0.3764 0.5380 123LEU O10404 3.170 5.756 8.648 -0.2838 0.2696 -0.6126 124SER N10405 3.078 5.735 8.450 -0.4562 -0.0478 0.4623 124SER HN10406 3.095 5.727 8.353 0.0546 -0.6300 0.5928 124SER CA10407 2.944 5.727 8.502 -0.1922 -0.2111 0.6408 124SER HA10408 2.932 5.807 8.574 1.3736 1.3678 -0.7479 124SER CB10409 2.841 5.750 8.387 0.8909 1.1114 -0.4928 124SER HB110410 2.732 5.755 8.412 0.8375 -0.7298 -0.1636 124SER HB210411 2.844 5.663 8.318 -1.6943 0.1818 0.4308 124SER OG10412 2.864 5.860 8.300 0.6798 0.2949 0.1289 124SER HG110413 2.944 5.857 8.246 0.2063 -0.5442 -0.5583 124SER C10414 2.911 5.599 8.569 -0.5097 -0.5250 -0.1521 124SER O10415 2.853 5.603 8.675 0.1504 0.6879 0.5105 125PHE N10416 2.951 5.475 8.512 0.5784 0.2034 0.5787 125PHE HN10417 2.994 5.477 8.422 -1.4993 -1.9042 -0.5479 125PHE CA10418 2.926 5.350 8.572 0.3619 -0.2276 -0.1525 125PHE HA10419 2.820 5.340 8.588 0.6549 -2.6104 0.7410 125PHE CB10420 2.975 5.240 8.466 -0.2226 -0.1921 -0.2440 125PHE HB110421 3.084 5.252 8.455 -0.2099 -0.7201 -0.7851 125PHE HB210422 2.929 5.243 8.365 0.6509 -2.2072 -0.7601 125PHE CG10423 2.962 5.098 8.516 -0.7840 -0.6720 0.2885 125PHE CD110424 2.849 5.054 8.590 0.0478 -0.1570 0.5860 125PHE HD110425 2.768 5.124 8.602 -0.5681 -0.7704 0.0275 125PHE CE110426 2.834 4.925 8.631 0.1359 0.8213 -0.0734 125PHE HE110427 2.758 4.886 8.697 0.9370 -1.7474 -0.5550 125PHE CZ10428 2.936 4.834 8.601 -0.2811 -0.0693 -0.1276 125PHE HZ10429 2.925 4.732 8.635 -1.6341 0.3114 0.6568 125PHE CD210430 3.061 5.002 8.480 -0.7833 -0.4648 -0.7319 125PHE HD210431 3.137 5.040 8.414 0.1975 -0.3941 0.4067 125PHE CE210432 3.054 4.868 8.526 -0.1995 -0.0526 -0.5516 125PHE HE210433 3.114 4.785 8.491 -0.0020 0.7813 -2.3034 125PHE C10434 2.989 5.344 8.715 -0.7724 0.0320 0.6954 125PHE O10435 2.929 5.288 8.810 0.0742 -0.2296 -0.4450 126ASP N10436 3.112 5.404 8.728 -0.3329 -0.1547 0.4011 126ASP HN10437 3.141 5.458 8.650 1.3464 0.1417 1.1946 126ASP CA10438 3.187 5.411 8.857 -0.6911 -0.3144 -0.3607 126ASP HA10439 3.188 5.308 8.890 0.8460 -0.5915 -1.1936 126ASP CB10440 3.323 5.477 8.831 -0.7678 0.3442 -0.6416 126ASP HB110441 3.299 5.582 8.806 -3.8716 0.1333 1.0165 126ASP HB210442 3.368 5.437 8.738 1.1188 1.3074 -0.2048 126ASP CG10443 3.424 5.454 8.950 0.0619 -1.1636 0.1657 126ASP OD110444 3.436 5.340 9.004 0.1209 -0.1764 -0.4184 126ASP OD210445 3.505 5.549 8.967 0.1767 0.0523 0.3601 126ASP C10446 3.112 5.496 8.957 -0.0503 -0.5667 -0.4794 126ASP O10447 3.091 5.460 9.071 0.5513 0.5531 0.2978 127ARG N10448 3.049 5.611 8.916 -0.6024 0.4841 0.2090 127ARG HN10449 3.061 5.644 8.822 -1.0690 1.8601 0.6055 127ARG CA10450 2.967 5.691 9.004 -0.4503 0.3941 1.0050 127ARG HA10451 3.018 5.711 9.098 -0.5421 0.6347 1.0062 127ARG CB10452 2.952 5.831 8.944 -0.5252 0.0278 -0.1604 127ARG HB110453 2.896 5.828 8.848 -1.3899 1.5979 0.2544 127ARG HB210454 3.053 5.872 8.921 0.4432 -2.4360 -0.5688 127ARG CG10455 2.883 5.944 9.027 -0.5388 -0.1077 -0.1153 127ARG HG110456 2.772 5.936 9.019 -0.6479 1.3177 -0.3678 127ARG HG210457 2.908 6.036 8.969 -0.2669 -1.0657 -1.5676 127ARG CD10458 2.927 5.956 9.172 0.4196 0.0274 0.0359 127ARG HD110459 2.879 5.873 9.228 0.7533 -0.4789 -0.4254 127ARG HD210460 2.877 6.049 9.207 2.6711 0.9486 1.0377 127ARG NE10461 3.076 5.973 9.183 0.0216 0.5916 -0.4833 127ARG HE10462 3.140 5.898 9.169 -1.2702 -0.3527 -1.4850 127ARG CZ10463 3.147 6.081 9.182 -0.2944 -0.1371 0.7179 127ARG NH110464 3.105 6.200 9.220 0.0223 -0.8972 -0.2329 127ARG HH1110465 3.019 6.197 9.269 0.8819 2.1704 1.7574 127ARG HH1210466 3.173 6.268 9.246 1.0220 -1.3178 -1.6030 127ARG NH210467 3.274 6.065 9.159 -0.3875 -0.1857 0.2041 127ARG HH2110468 3.311 5.973 9.150 0.9398 0.5019 -2.3039 127ARG HH2210469 3.339 6.141 9.167 1.4302 -1.6785 0.2115 127ARG C10470 2.838 5.627 9.046 -0.0755 0.2113 0.4404 127ARG O10471 2.794 5.625 9.159 -0.5709 -0.4392 -0.1058 128TYR N10472 2.774 5.552 8.952 -0.0325 -0.0865 -0.5715 128TYR HN10473 2.818 5.547 8.862 2.2501 1.3809 0.3614 128TYR CA10474 2.658 5.462 8.977 -0.2417 -0.8890 0.8266 128TYR HA10475 2.580 5.526 9.013 -1.6840 -0.4194 -2.6949 128TYR CB10476 2.608 5.406 8.841 0.8232 -0.6362 0.4268 128TYR HB110477 2.700 5.377 8.786 0.0284 0.6684 -1.7525 128TYR HB210478 2.562 5.492 8.787 2.4988 -0.4043 -0.7030 128TYR CG10479 2.519 5.283 8.854 0.5942 0.0306 -0.2061 128TYR CD110480 2.388 5.292 8.901 0.8530 0.4539 -0.1660 128TYR HD110481 2.347 5.384 8.940 -0.2969 -0.3262 0.5260 128TYR CE110482 2.317 5.176 8.939 -0.3368 0.2668 0.3125 128TYR HE110483 2.225 5.191 8.993 0.6798 -1.3265 2.6549 128TYR CZ10484 2.360 5.048 8.894 -0.4635 -0.4113 -0.3255 128TYR OH10485 2.280 4.930 8.929 -0.6193 0.0242 -0.4612 128TYR HH10486 2.315 4.850 8.889 -0.2035 -0.7006 1.2636 128TYR CD210487 2.568 5.156 8.815 -0.6558 -0.8142 0.3781 128TYR HD210488 2.674 5.148 8.792 -1.0888 -1.5634 -1.4925 128TYR CE210489 2.488 5.039 8.827 0.3875 -0.3564 -0.1290 128TYR HE210490 2.522 4.942 8.793 0.6069 0.3979 -2.1852 128TYR C10491 2.686 5.359 9.088 -0.3931 -0.5907 0.3215 128TYR O10492 2.619 5.354 9.191 0.5660 0.7004 -0.4390 129LEU N10493 2.800 5.292 9.072 0.4832 0.1476 0.0627 129LEU HN10494 2.863 5.308 8.997 0.9470 -0.4031 0.3291 129LEU CA10495 2.846 5.206 9.179 0.0770 0.2558 0.2367 129LEU HA10496 2.769 5.134 9.204 -0.2725 0.5493 0.0164 129LEU CB10497 2.962 5.141 9.127 -0.3687 0.1518 0.6779 129LEU HB110498 3.016 5.083 9.206 2.3324 0.1177 -1.0476 129LEU HB210499 3.033 5.212 9.080 -3.0379 0.4038 -3.5225 129LEU CG10500 2.943 5.034 9.016 -0.6281 0.4839 0.4257 129LEU HG10501 2.909 5.081 8.921 0.1106 0.4997 0.1658 129LEU CD110502 3.075 4.962 8.982 -0.2935 0.0395 0.3231 129LEU HD1110503 3.120 4.932 9.079 -2.3746 0.7232 1.5871 129LEU HD1210504 3.143 5.040 8.942 -1.7339 1.5079 0.6280 129LEU HD1310505 3.051 4.883 8.907 -1.9920 0.4039 0.4359 129LEU CD210506 2.845 4.917 9.049 -0.3939 0.2832 0.0967 129LEU HD2110507 2.823 4.840 8.972 -2.9735 -0.5770 1.5629 129LEU HD2210508 2.747 4.966 9.071 -0.0516 1.2187 -0.4172 129LEU HD2310509 2.874 4.865 9.142 -0.2854 -2.0898 -1.1876 129LEU C10510 2.884 5.279 9.314 0.9401 0.2156 0.1309 129LEU O10511 2.850 5.238 9.427 0.4164 0.4478 0.5076 130ALA N10512 2.952 5.394 9.294 0.1710 -0.1720 0.2287 130ALA HN10513 2.961 5.438 9.205 -2.0160 -0.7501 -0.3426 130ALA CA10514 3.006 5.480 9.400 -0.1728 -0.3952 0.1088 130ALA HA10515 3.076 5.425 9.462 -0.4353 0.7984 1.5100 130ALA CB10516 3.094 5.601 9.353 0.3345 0.4651 0.2650 130ALA HB110517 3.026 5.679 9.313 -1.8251 -1.8758 -0.9382 130ALA HB210518 3.165 5.562 9.277 -0.9218 -0.6330 -0.3825 130ALA HB310519 3.148 5.628 9.446 -0.1912 0.6484 0.5210 130ALA C10520 2.895 5.535 9.498 0.0510 0.0721 -0.0718 130ALA O10521 2.903 5.524 9.620 0.1844 0.5701 -0.0241 131ILE N10522 2.775 5.574 9.445 -0.2844 -0.8083 0.6895 131ILE HN10523 2.769 5.560 9.347 -1.2990 1.4364 0.3851 131ILE CA10524 2.656 5.622 9.519 0.4375 0.7036 -0.6247 131ILE HA10525 2.680 5.654 9.619 1.6642 2.1845 -1.3489 131ILE CB10526 2.582 5.740 9.458 0.3828 0.8682 -0.3318 131ILE HB10527 2.580 5.710 9.351 -0.5710 -1.7595 0.3608 131ILE CG210528 2.443 5.760 9.527 0.1023 -0.1758 -0.3091 131ILE HG2110529 2.391 5.855 9.502 -0.4306 -0.0835 1.0187 131ILE HG2210530 2.454 5.742 9.637 1.1352 0.1177 -0.3560 131ILE HG2310531 2.361 5.688 9.507 -1.3671 0.0846 3.7203 131ILE CG110532 2.671 5.860 9.474 -0.1491 -0.2778 -0.3339 131ILE HG1110533 2.768 5.819 9.439 -0.2654 -1.1947 0.3874 131ILE HG1210534 2.678 5.887 9.582 -0.5973 1.4192 -0.7106 131ILE CD10535 2.613 5.980 9.405 -0.4866 -0.6389 0.0670 131ILE HD110536 2.516 6.012 9.449 -0.8316 0.8169 -1.6415 131ILE HD210537 2.601 5.977 9.295 -0.8634 -1.7874 0.1235 131ILE HD310538 2.684 6.064 9.418 -1.2892 0.3936 -1.8329 131ILE C10539 2.556 5.501 9.533 0.0292 0.0068 -0.1749 131ILE O10540 2.509 5.484 9.643 -0.4406 -0.2877 -0.1428 132VAL N10541 2.511 5.432 9.428 -0.3592 0.9371 0.3841 132VAL HN10542 2.544 5.463 9.339 1.2497 0.1444 0.6606 132VAL CA10543 2.399 5.344 9.440 -0.3455 -0.1071 -0.2114 132VAL HA10544 2.330 5.393 9.506 1.0021 -1.3103 2.2060 132VAL CB10545 2.322 5.332 9.307 -0.0019 -0.3831 0.3355 132VAL HB10546 2.377 5.270 9.234 -1.1651 0.8444 -1.6897 132VAL CG110547 2.186 5.266 9.337 0.6012 0.7845 -0.1716 132VAL HG1110548 2.119 5.274 9.249 -1.4427 1.9469 1.3963 132VAL HG1210549 2.126 5.303 9.423 -0.5350 0.6883 -0.9051 132VAL HG1310550 2.194 5.155 9.348 2.3128 0.9865 1.0591 132VAL CG210551 2.292 5.472 9.248 -1.1976 0.0770 -0.4344 132VAL HG2110552 2.251 5.466 9.145 -1.7897 -0.3539 -0.1832 132VAL HG2210553 2.386 5.531 9.244 -2.3400 1.9509 -0.5883 132VAL HG2310554 2.230 5.520 9.327 0.6189 -1.5113 2.1421 132VAL C10555 2.429 5.204 9.486 -0.3483 0.3041 0.1174 132VAL O10556 2.348 5.149 9.561 0.2066 0.2555 -0.5741 133ARG N10557 2.542 5.139 9.453 0.0297 0.3695 -0.3777 133ARG HN10558 2.613 5.190 9.405 -0.6021 1.1527 -0.5041 133ARG CA10559 2.542 4.994 9.470 0.2364 0.6409 0.3550 133ARG HA10560 2.453 4.949 9.514 0.6937 0.2967 0.9412 133ARG CB10561 2.538 4.921 9.329 0.3851 1.2688 -0.2759 133ARG HB110562 2.547 4.812 9.348 0.3860 1.3207 0.0300 133ARG HB210563 2.622 4.952 9.264 0.9517 2.2595 0.9005 133ARG CG10564 2.406 4.955 9.251 0.0592 -0.0090 -0.6293 133ARG HG110565 2.421 4.912 9.150 0.8705 -0.2368 -0.4197 133ARG HG210566 2.397 5.064 9.231 0.4762 -0.1812 -1.8031 133ARG CD10567 2.277 4.902 9.315 -0.2889 -0.4351 -0.0850 133ARG HD110568 2.247 4.963 9.403 -0.4823 0.6988 -0.9086 133ARG HD210569 2.292 4.795 9.339 -1.1736 -0.6530 -0.4694 133ARG NE10570 2.174 4.910 9.208 0.5277 -0.0665 0.6299 133ARG HE10571 2.204 4.936 9.116 0.7248 -0.9263 0.4412 133ARG CZ10572 2.060 4.840 9.213 -1.5171 -0.2105 -0.1008 133ARG NH110573 2.030 4.782 9.327 -0.6293 -0.0384 -0.4407 133ARG HH1110574 2.080 4.790 9.413 -1.1556 -1.3689 0.0256 133ARG HH1210575 1.945 4.729 9.323 -1.2238 -0.2348 5.7905 133ARG NH210576 1.983 4.841 9.112 0.9237 0.5464 0.2486 133ARG HH2110577 1.983 4.918 9.049 0.5248 -0.8353 -1.5133 133ARG HH2210578 1.892 4.806 9.133 0.3676 1.9945 0.3036 133ARG C10579 2.674 4.944 9.534 0.2842 -0.1093 -0.6014 133ARG O10580 2.768 4.906 9.460 -0.8510 -0.5312 -0.3589 134PRO N10581 2.678 4.937 9.665 0.0506 -0.7204 -0.4697 134PRO CD10582 2.559 4.968 9.749 -0.2634 0.2388 0.2468 134PRO HD110583 2.476 4.896 9.730 1.7809 -2.2051 -0.0393 134PRO HD210584 2.524 5.071 9.725 -2.1975 -1.1408 -3.7416 134PRO CA10585 2.801 4.920 9.748 0.7662 0.2699 0.0886 134PRO HA10586 2.871 4.980 9.693 -1.5874 0.9702 -2.3864 134PRO CB10587 2.757 4.985 9.882 0.0531 -0.1076 -0.2384 134PRO HB110588 2.768 5.096 9.884 -0.5965 -0.0435 -0.0173 134PRO HB210589 2.815 4.945 9.968 -0.1590 0.4280 0.1595 134PRO CG10590 2.607 4.957 9.897 -0.4186 0.3390 0.0817 134PRO HG110591 2.603 4.853 9.935 1.0609 0.4217 0.5186 134PRO HG210592 2.558 5.021 9.973 -1.8550 -0.0557 -0.4775 134PRO C10593 2.852 4.778 9.746 0.4410 0.8533 -0.2769 134PRO O10594 2.968 4.759 9.774 -0.0333 0.3928 -0.1707 135VAL N10595 2.771 4.669 9.724 0.1073 -0.0914 -0.3293 135VAL HN10596 2.673 4.679 9.711 -0.1535 -3.3149 -1.9358 135VAL CA10597 2.825 4.537 9.729 -0.2137 0.1109 -0.3238 135VAL HA10598 2.910 4.521 9.794 -0.7974 -0.8450 0.2356 135VAL CB10599 2.721 4.455 9.796 0.3027 -0.2756 -0.3176 135VAL HB10600 2.618 4.470 9.755 -0.0180 0.0982 0.5945 135VAL CG110601 2.754 4.305 9.792 -0.1122 -0.0714 -0.1216 135VAL HG1110602 2.748 4.280 9.684 0.2563 1.5793 -0.5502 135VAL HG1210603 2.675 4.243 9.840 1.2917 -0.0905 2.3411 135VAL HG1310604 2.851 4.277 9.840 -1.1799 -1.4053 1.3834 135VAL CG210605 2.707 4.502 9.943 0.0222 -0.0370 0.0431 135VAL HG2110606 2.641 4.439 10.007 -0.6722 -1.3658 -1.8944 135VAL HG2210607 2.647 4.596 9.939 -2.4259 -1.4375 1.2548 135VAL HG2310608 2.804 4.523 9.992 1.2574 -0.1967 -2.1901 135VAL C10609 2.859 4.493 9.584 -0.2046 0.2069 -0.1139 135VAL O10610 2.958 4.420 9.574 -0.0168 0.3429 -0.6254 136ALA N10611 2.796 4.553 9.481 0.5612 0.2061 0.0461 136ALA HN10612 2.718 4.604 9.516 -1.3231 -1.4616 -1.4507 136ALA CA10613 2.834 4.552 9.348 0.1213 -0.5249 0.2331 136ALA HA10614 2.840 4.446 9.327 -1.5635 -0.8777 1.3115 136ALA CB10615 2.723 4.614 9.265 0.3313 -0.1051 0.0510 136ALA HB110616 2.617 4.586 9.279 -0.3053 0.5173 -2.8175 136ALA HB210617 2.743 4.584 9.160 1.0993 0.5168 0.0101 136ALA HB310618 2.718 4.724 9.278 -4.2002 -0.1981 0.6092 136ALA C10619 2.962 4.629 9.315 -0.7961 0.1417 -0.9865 136ALA O10620 3.044 4.577 9.236 -0.3588 0.4842 -0.3076 137ASN N10621 2.989 4.748 9.380 0.1933 -0.0089 0.0745 137ASN HN10622 2.911 4.792 9.425 -0.8831 -1.9024 0.1731 137ASN CA10623 3.110 4.819 9.387 -0.3477 0.2053 -0.3678 137ASN HA10624 3.140 4.842 9.286 -0.4555 -1.1045 -0.7209 137ASN CB10625 3.081 4.956 9.464 -1.2386 -0.5994 -0.0959 137ASN HB110626 3.048 4.951 9.570 -1.0912 -1.3568 -0.0774 137ASN HB210627 3.000 4.999 9.403 0.8649 1.4890 -1.6020 137ASN CG10628 3.192 5.059 9.452 0.4924 -0.0909 0.0777 137ASN OD110629 3.231 5.107 9.344 0.3037 0.5519 -0.0830 137ASN ND210630 3.229 5.114 9.569 1.2062 0.0568 -0.3327 137ASN HD2110631 3.310 5.173 9.571 2.2105 -1.1460 -2.6632 137ASN HD2210632 3.181 5.077 9.649 -0.9828 2.9571 -0.1372 137ASN C10633 3.224 4.732 9.445 -0.8715 -0.9276 -0.2147 137ASN O10634 3.339 4.732 9.399 0.0939 0.3408 0.4808 138ALA N10635 3.201 4.657 9.552 -0.5278 0.2458 0.5358 138ALA HN10636 3.114 4.659 9.600 -1.3646 0.7893 -0.9591 138ALA CA10637 3.292 4.557 9.608 0.1751 0.7071 0.0895 138ALA HA10638 3.386 4.606 9.632 1.9833 -2.4376 0.0987 138ALA CB10639 3.235 4.497 9.737 0.4396 -0.4192 -0.2844 138ALA HB110640 3.169 4.410 9.718 1.9698 -1.5865 -0.4990 138ALA HB210641 3.190 4.578 9.797 3.7163 1.3060 0.1057 138ALA HB310642 3.319 4.466 9.803 -0.3822 -1.1430 0.4312 138ALA C10643 3.334 4.439 9.515 0.5496 -0.4762 0.4312 138ALA O10644 3.448 4.434 9.467 0.1626 -0.0324 0.3079 139ARG N10645 3.237 4.352 9.476 -0.3777 0.2310 0.4433 139ARG HN10646 3.145 4.380 9.501 -1.1254 -1.3768 -0.4097 139ARG CA10647 3.251 4.226 9.401 0.4118 0.3566 0.0170 139ARG HA10648 3.323 4.167 9.456 -1.9547 -3.3165 -0.4837 139ARG CB10649 3.121 4.144 9.405 -0.0987 -0.0715 -0.2345 139ARG HB110650 3.138 4.059 9.335 -0.4453 -1.4669 1.3113 139ARG HB210651 3.033 4.205 9.377 0.4291 0.7486 -0.1292 139ARG CG10652 3.080 4.087 9.540 0.0232 -0.3245 0.4800 139ARG HG110653 2.979 4.042 9.531 0.1398 -0.4727 -0.1410 139ARG HG210654 3.072 4.174 9.609 -2.1122 1.3994 -1.7847 139ARG CD10655 3.172 3.981 9.609 -0.0468 -0.0328 0.6970 139ARG HD110656 3.125 3.960 9.707 -0.0425 -1.9473 0.3253 139ARG HD210657 3.268 4.035 9.621 -1.2837 2.7073 -0.6631 139ARG NE10658 3.170 3.844 9.534 0.8490 -0.5327 -0.4051 139ARG HE10659 3.118 3.838 9.449 -0.1021 -1.7280 0.2166 139ARG CZ10660 3.261 3.749 9.553 0.5893 -0.2108 -0.0932 139ARG NH110661 3.356 3.760 9.641 0.6201 0.1999 0.1767 139ARG HH1110662 3.344 3.831 9.711 -0.7302 0.2638 -0.0844 139ARG HH1210663 3.415 3.681 9.656 0.6900 0.0919 -0.6360 139ARG NH210664 3.262 3.644 9.474 0.0311 -0.0480 -0.0580 139ARG HH2110665 3.216 3.639 9.385 -0.0308 -1.5956 0.0176 139ARG HH2210666 3.343 3.587 9.483 0.4630 0.6867 0.8893 139ARG C10667 3.312 4.248 9.260 0.0826 0.5415 -0.3103 139ARG O10668 3.408 4.184 9.222 0.0425 0.4406 0.2904 140LEU N10669 3.263 4.345 9.180 -0.4559 -0.4458 -0.2966 140LEU HN10670 3.189 4.405 9.207 0.0615 0.0164 0.1067 140LEU CA10671 3.310 4.367 9.039 0.6960 0.2740 0.0484 140LEU HA10672 3.299 4.268 8.997 -1.9475 0.3402 0.3864 140LEU CB10673 3.231 4.477 8.959 0.2162 0.1700 -0.0689 140LEU HB110674 3.282 4.512 8.867 -2.2079 2.6551 -0.5992 140LEU HB210675 3.223 4.568 9.023 0.1726 -0.4494 0.8177 140LEU CG10676 3.090 4.426 8.909 0.6817 0.4033 -0.5189 140LEU HG10677 3.038 4.375 8.993 1.7879 -0.9764 -0.6341 140LEU CD110678 3.005 4.543 8.872 -0.9206 0.4607 -0.0590 140LEU HD1110679 3.032 4.600 8.780 0.5206 0.7425 0.4990 140LEU HD1210680 3.008 4.616 8.956 -1.7471 0.5299 -0.0844 140LEU HD1310681 2.897 4.522 8.862 -1.2987 2.0343 0.3433 140LEU CD210682 3.081 4.315 8.797 -0.8458 -0.7351 0.0582 140LEU HD2110683 2.975 4.282 8.797 -1.0439 -0.3675 -2.8399 140LEU HD2210684 3.149 4.236 8.835 1.4234 1.4224 0.7963 140LEU HD2310685 3.112 4.355 8.697 -0.9091 0.7168 0.5905 140LEU C10686 3.461 4.397 9.031 -0.3682 0.0119 -0.2796 140LEU O10687 3.520 4.358 8.935 0.2388 -0.3804 0.3267 141ARG N10688 3.523 4.463 9.133 0.2219 -0.8676 -0.2206 141ARG HN10689 3.467 4.479 9.214 -0.9366 0.4760 -1.2411 141ARG CA10690 3.661 4.514 9.137 -0.0365 0.4907 0.2121 141ARG HA10691 3.691 4.521 9.033 -2.9349 -0.9732 -0.8224 141ARG CB10692 3.657 4.657 9.206 -0.0893 0.0440 0.5056 141ARG HB110693 3.755 4.709 9.201 -1.2063 2.1709 -0.4288 141ARG HB210694 3.642 4.641 9.315 1.5941 2.6676 1.2396 141ARG CG10695 3.545 4.744 9.150 0.4854 0.2648 0.1810 141ARG HG110696 3.563 4.847 9.188 -0.1344 0.9351 -1.2527 141ARG HG210697 3.452 4.703 9.194 -0.4275 2.0715 0.0574 141ARG CD10698 3.523 4.755 8.996 0.1384 0.4406 0.2023 141ARG HD110699 3.458 4.670 8.966 -0.4716 1.1620 -0.5477 141ARG HD210700 3.624 4.744 8.951 0.2005 -1.4691 0.7142 141ARG NE10701 3.451 4.881 8.972 -0.0985 -0.2042 0.2695 141ARG HE10702 3.442 4.935 9.055 -0.4233 -2.7716 2.0329 141ARG CZ10703 3.412 4.920 8.850 -0.4145 0.0967 -0.3124 141ARG NH110704 3.400 4.850 8.738 0.3744 0.1361 0.2731 141ARG HH1110705 3.406 4.894 8.648 -1.9733 -1.7213 -0.8879 141ARG HH1210706 3.416 4.751 8.743 -0.0487 0.0313 -0.3564 141ARG NH210707 3.376 5.047 8.845 -0.0067 0.3101 0.9439 141ARG HH2110708 3.403 5.099 8.926 1.1525 -0.4268 1.0527 141ARG HH2210709 3.346 5.075 8.753 1.3647 -1.5914 -0.1576 141ARG C10710 3.752 4.414 9.207 -0.4212 0.1625 -1.2054 141ARG O10711 3.875 4.433 9.215 0.4888 -0.0335 0.3032 142LEU N10712 3.702 4.305 9.274 0.0636 -0.1829 0.3142 142LEU HN10713 3.606 4.283 9.261 0.5591 -2.4941 0.2618 142LEU CA10714 3.778 4.228 9.370 0.0757 -0.3974 -0.5004 142LEU HA10715 3.814 4.294 9.447 -0.1020 -1.0619 0.1619 142LEU CB10716 3.673 4.132 9.431 -0.1715 0.1245 0.1711 142LEU HB110717 3.636 4.060 9.355 0.2529 0.6004 -0.4990 142LEU HB210718 3.580 4.186 9.459 1.5294 2.8281 1.0192 142LEU CG10719 3.728 4.051 9.548 -0.0809 -0.6846 0.4150 142LEU HG10720 3.824 4.000 9.521 0.5934 1.1126 -0.7223 142LEU CD110721 3.752 4.139 9.668 -0.4464 0.4155 -0.1705 142LEU HD1110722 3.659 4.184 9.709 -1.9864 -1.5977 -1.2332 142LEU HD1210723 3.823 4.220 9.642 0.6199 -0.0875 1.0587 142LEU HD1310724 3.801 4.074 9.743 3.2356 1.7370 -1.2005 142LEU CD210725 3.637 3.935 9.585 -0.1477 0.0268 -0.9404 142LEU HD2110726 3.657 3.859 9.506 2.5582 1.5085 -1.7819 142LEU HD2210727 3.529 3.962 9.585 0.2854 1.8681 -0.4045 142LEU HD2310728 3.666 3.891 9.683 -0.8692 2.3460 0.3828 142LEU C10729 3.893 4.153 9.316 -0.3830 0.1793 0.6950 142LEU O10730 4.001 4.147 9.374 -0.0157 0.2459 -0.2878 143ARG N10731 3.884 4.094 9.197 0.0739 0.5445 -0.2203 143ARG HN10732 3.796 4.085 9.151 0.9808 0.5708 -2.0661 143ARG CA10733 3.989 4.013 9.134 0.2808 -0.7655 0.0279 143ARG HA10734 4.075 4.032 9.197 -1.9661 1.9463 2.5639 143ARG CB10735 3.945 3.873 9.123 0.1516 -0.2412 0.9581 143ARG HB110736 4.025 3.808 9.080 -0.2172 -1.0035 1.4216 143ARG HB210737 3.858 3.875 9.054 0.3485 0.9922 0.7231 143ARG CG10738 3.898 3.807 9.252 -0.0165 -0.0354 -0.7036 143ARG HG110739 3.865 3.702 9.235 1.1520 -0.9183 1.9306 143ARG HG210740 3.806 3.852 9.297 0.0766 -1.1602 0.6850 143ARG CD10741 4.003 3.798 9.364 0.9769 -0.0645 -0.5899 143ARG HD110742 4.027 3.905 9.379 -0.1927 0.0278 0.7607 143ARG HD210743 4.097 3.750 9.328 0.5795 -0.5818 -0.9657 143ARG NE10744 3.945 3.730 9.481 0.2536 0.4059 -0.0256 143ARG HE10745 3.866 3.670 9.464 0.1329 0.6891 -0.4966 143ARG CZ10746 3.954 3.767 9.608 -0.5408 -0.0083 0.1948 143ARG NH110747 4.046 3.845 9.658 -0.5458 0.0234 0.4616 143ARG HH1110748 4.129 3.864 9.606 -0.4559 -0.4410 0.4287 143ARG HH1210749 4.032 3.886 9.748 1.6685 0.0037 0.8840 143ARG NH210750 3.856 3.734 9.695 -0.0986 0.2767 1.0260 143ARG HH2110751 3.794 3.661 9.665 2.4512 -1.7051 0.1949 143ARG HH2210752 3.836 3.778 9.782 -0.5418 0.2789 0.9227 143ARG C10753 4.022 4.075 8.997 0.1883 -0.3371 0.5371 143ARG O10754 4.064 4.004 8.902 -0.2767 -0.1516 -0.3993 144VAL N10755 3.997 4.206 8.984 -0.0836 0.2910 -0.8126 144VAL HN10756 3.938 4.252 9.049 0.3472 -0.8878 0.4493 144VAL CA10757 4.013 4.274 8.854 -0.3700 0.2356 -0.7466 144VAL HA10758 4.057 4.216 8.774 -0.4207 -2.3252 0.9649 144VAL CB10759 3.872 4.326 8.808 -0.1556 0.1792 0.5142 144VAL HB10760 3.833 4.384 8.894 -1.1861 -1.7852 1.4166 144VAL CG110761 3.885 4.429 8.697 0.4632 -1.0123 -0.0610 144VAL HG1110762 3.798 4.426 8.628 0.9846 0.7915 -0.8448 144VAL HG1210763 3.977 4.395 8.644 1.3272 -0.6910 1.1870 144VAL HG1310764 3.899 4.533 8.733 -1.2553 -0.4304 -0.9386 144VAL CG210765 3.786 4.208 8.765 -0.2510 -0.1224 -0.0574 144VAL HG2110766 3.681 4.239 8.744 0.2058 -0.4337 -3.4807 144VAL HG2210767 3.784 4.139 8.852 -0.9213 0.6334 0.5450 144VAL HG2310768 3.811 4.155 8.670 0.7366 2.4895 -1.3527 144VAL C10769 4.109 4.394 8.873 0.0614 -0.2396 0.5938 144VAL O10770 4.095 4.463 8.974 -0.7862 -0.3364 0.2101 145SER N10771 4.206 4.418 8.783 -0.2468 0.0613 -0.2555 145SER HN10772 4.219 4.356 8.706 1.4024 -2.1165 1.6215 145SER CA10773 4.298 4.529 8.772 0.5496 -0.3254 0.3812 145SER HA10774 4.328 4.565 8.869 1.0971 -2.6663 1.1353 145SER CB10775 4.428 4.495 8.701 -0.5563 -0.4171 0.3653 145SER HB110776 4.408 4.439 8.607 2.2008 -0.3577 -0.3411 145SER HB210777 4.485 4.422 8.762 -0.2680 1.5958 2.6490 145SER OG10778 4.517 4.604 8.681 0.2990 0.2535 -0.1886 145SER HG110779 4.541 4.628 8.771 -0.3752 2.0082 -0.4340 145SER C10780 4.219 4.642 8.708 0.5006 -0.3371 -0.8861 145SER O10781 4.145 4.617 8.613 -0.8631 -0.1907 -0.1706 146GLY N10782 4.238 4.767 8.753 -0.8075 -1.0375 -0.0310 146GLY HN10783 4.304 4.782 8.827 -0.3980 0.3096 -0.6359 146GLY CA10784 4.189 4.884 8.686 -0.3968 0.3616 -0.9410 146GLY HA110785 4.198 4.958 8.764 -1.4201 -0.9581 0.4785 146GLY HA210786 4.084 4.873 8.665 -1.1340 1.7897 1.5320 146GLY C10787 4.264 4.919 8.560 0.4745 -0.2004 0.0431 146GLY O10788 4.205 4.937 8.454 -0.3342 -0.3968 -0.6127 147ALA N10789 4.397 4.925 8.574 -1.2207 0.5016 -0.3758 147ALA HN10790 4.432 4.903 8.664 -1.8577 -0.2798 -0.3023 147ALA CA10791 4.494 4.944 8.464 0.4835 0.1999 1.1861 147ALA HA10792 4.468 5.039 8.420 0.0082 -0.3311 0.3065 147ALA CB10793 4.636 4.947 8.516 -0.4749 -0.1650 -0.1151 147ALA HB110794 4.671 4.865 8.583 3.9051 -0.2846 -2.2460 147ALA HB210795 4.657 5.047 8.560 -2.1949 1.7723 -3.3536 147ALA HB310796 4.703 4.944 8.428 1.6554 0.7192 1.4003 147ALA C10797 4.481 4.845 8.345 0.7892 -0.2524 0.0411 147ALA O10798 4.488 4.883 8.227 -0.2100 0.6186 -0.5522 148VAL N10799 4.452 4.716 8.373 -0.0936 -0.4224 -0.7326 148VAL HN10800 4.453 4.692 8.469 -0.5648 -0.6763 -0.7918 148VAL CA10801 4.432 4.617 8.266 -0.1637 0.0288 -0.2358 148VAL HA10802 4.512 4.619 8.193 0.3279 1.0271 0.3024 148VAL CB10803 4.421 4.478 8.325 0.7366 0.1232 0.6017 148VAL HB10804 4.351 4.496 8.409 -1.2279 0.3621 -1.0209 148VAL CG110805 4.347 4.380 8.228 -0.0991 0.1857 0.2546 148VAL HG1110806 4.344 4.280 8.277 -0.2597 0.5207 0.9534 148VAL HG1210807 4.404 4.371 8.134 0.2264 -3.0749 0.6473 148VAL HG1310808 4.243 4.415 8.209 -0.1436 -0.6657 -1.1563 148VAL CG210809 4.557 4.425 8.374 0.1028 0.0306 0.1225 148VAL HG2110810 4.635 4.412 8.295 0.0429 0.5437 -0.0255 148VAL HG2210811 4.537 4.325 8.417 0.5419 -0.5776 -1.0375 148VAL HG2310812 4.593 4.497 8.452 -0.6774 -1.3149 1.7720 148VAL C10813 4.306 4.657 8.189 -0.1570 -0.2579 0.0449 148VAL O10814 4.302 4.664 8.069 0.1854 -0.3551 -0.5255 149ALA N10815 4.199 4.692 8.260 0.5308 0.1650 -0.5117 149ALA HN10816 4.201 4.674 8.358 2.3695 -1.9084 -0.8442 149ALA CA10817 4.075 4.744 8.207 0.0946 -0.5169 0.2652 149ALA HA10818 4.039 4.667 8.140 -0.0338 -1.5420 1.4565 149ALA CB10819 3.959 4.758 8.313 0.2270 0.3169 0.2403 149ALA HB110820 4.004 4.816 8.397 1.6309 0.6442 -0.6998 149ALA HB210821 3.932 4.657 8.351 -0.7819 0.4703 -0.0349 149ALA HB310822 3.869 4.805 8.269 -0.6281 -1.3130 0.1627 149ALA C10823 4.087 4.877 8.121 0.2409 -0.4065 0.0267 149ALA O10824 4.027 4.886 8.019 0.1244 -0.6549 -0.0384 150THR N10825 4.165 4.975 8.170 -0.2006 -0.1022 0.1456 150THR HN10826 4.200 4.966 8.263 -0.9987 -0.7020 0.4029 150THR CA10827 4.198 5.101 8.096 -0.3459 0.2743 -0.8220 150THR HA10828 4.099 5.135 8.070 -2.1331 -1.9180 2.5150 150THR CB10829 4.274 5.210 8.176 -0.0822 -0.2873 0.0456 150THR HB10830 4.371 5.168 8.209 0.6231 0.1476 -1.3956 150THR OG110831 4.200 5.250 8.292 -0.4811 0.1104 0.1911 150THR HG110832 4.261 5.242 8.366 -0.4846 0.7551 0.2655 150THR CG210833 4.296 5.340 8.105 0.0521 -0.4164 0.0147 150THR HG2110834 4.203 5.399 8.091 -0.0194 -0.6638 -0.5887 150THR HG2210835 4.343 5.327 8.005 -0.2369 1.4909 -0.4013 150THR HG2310836 4.357 5.410 8.165 -0.9234 1.7473 -1.4037 150THR C10837 4.269 5.073 7.965 -0.3015 -0.7507 -0.3682 150THR O10838 4.239 5.123 7.855 0.4581 0.4070 -0.4789 151ALA N10839 4.374 4.991 7.976 0.1045 0.5177 0.2040 151ALA HN10840 4.410 4.954 8.061 1.6275 -2.4147 -1.5666 151ALA CA10841 4.444 4.939 7.854 0.5147 -0.7132 -0.5928 151ALA HA10842 4.478 5.021 7.792 0.7417 2.1834 3.0116 151ALA CB10843 4.554 4.849 7.910 -0.9724 -0.4213 0.0818 151ALA HB110844 4.590 4.793 7.821 -1.5371 -0.6628 0.0040 151ALA HB210845 4.520 4.770 7.980 0.7032 -2.2109 -1.0384 151ALA HB310846 4.640 4.912 7.944 -0.6918 0.4808 -2.1384 151ALA C10847 4.349 4.862 7.761 0.3598 0.8240 0.1528 151ALA O10848 4.349 4.882 7.639 0.1268 -0.1518 -0.4078 152VAL N10849 4.258 4.785 7.819 0.2263 -0.1763 0.4380 152VAL HN10850 4.297 4.754 7.906 -1.1393 1.0301 1.5524 152VAL CA10851 4.168 4.700 7.745 -0.1077 0.1044 0.7005 152VAL HA10852 4.218 4.653 7.662 -1.0830 -1.5388 0.9954 152VAL CB10853 4.113 4.581 7.825 0.4918 -0.4149 -0.8153 152VAL HB10854 4.078 4.612 7.925 1.2551 -0.8496 -0.4073 152VAL CG110855 3.989 4.522 7.760 -0.3404 0.4530 0.2072 152VAL HG1110856 4.016 4.500 7.654 0.4783 -0.3623 0.5735 152VAL HG1210857 3.902 4.590 7.766 -0.5027 0.1991 0.7597 152VAL HG1310858 3.974 4.424 7.809 0.7204 0.2322 0.1183 152VAL CG210859 4.220 4.470 7.840 0.0523 -0.2496 0.2386 152VAL HG2110860 4.223 4.415 7.744 -1.6000 -0.3048 0.1830 152VAL HG2210861 4.201 4.402 7.926 -1.9129 -2.0640 -1.5267 152VAL HG2310862 4.314 4.529 7.846 -0.0254 0.1308 -1.6831 152VAL C10863 4.061 4.791 7.679 0.4568 -0.7230 -0.0754 152VAL O10864 4.019 4.762 7.573 0.2134 -0.3164 -0.0683 153LEU N10865 4.015 4.903 7.743 0.1109 0.6985 0.7428 153LEU HN10866 4.040 4.908 7.840 0.9925 0.9469 0.5118 153LEU CA10867 3.937 5.017 7.694 -0.1478 -0.4093 0.6506 153LEU HA10868 3.842 4.975 7.666 -0.9288 1.6573 0.0500 153LEU CB10869 3.917 5.111 7.813 -0.0334 0.1110 -0.2576 153LEU HB110870 4.012 5.156 7.848 0.5851 -1.6947 0.4895 153LEU HB210871 3.884 5.053 7.901 -3.9259 -0.0702 -1.6613 153LEU CG10872 3.817 5.226 7.791 -0.2163 0.4011 0.4085 153LEU HG10873 3.725 5.188 7.741 0.3396 0.1503 -0.4381 153LEU CD110874 3.759 5.282 7.922 -0.9991 0.2807 0.6436 153LEU HD1110875 3.683 5.216 7.969 -1.7704 -0.9187 -2.1087 153LEU HD1210876 3.709 5.378 7.897 1.5232 1.3372 -0.6022 153LEU HD1310877 3.843 5.301 7.991 0.6515 0.0286 -1.2271 153LEU CD210878 3.892 5.344 7.721 -0.2893 -0.0692 0.2411 153LEU HD2110879 3.828 5.434 7.709 -1.7618 -1.2297 -1.0354 153LEU HD2210880 3.933 5.321 7.620 -0.6969 1.3637 -0.2677 153LEU HD2310881 3.981 5.372 7.781 0.5688 -1.3729 -0.3679 153LEU C10882 3.997 5.085 7.564 0.6510 -0.0604 -0.0574 153LEU O10883 3.923 5.086 7.466 -1.0902 -0.3625 -0.1059 154TRP N10884 4.125 5.135 7.574 -0.7530 0.7534 0.3290 154TRP HN10885 4.167 5.132 7.664 -0.1709 0.5408 0.0547 154TRP CA10886 4.207 5.183 7.461 -0.0531 0.1336 0.5343 154TRP HA10887 4.155 5.263 7.411 -0.2026 0.2365 0.8479 154TRP CB10888 4.338 5.239 7.533 0.4673 0.1672 0.7902 154TRP HB110889 4.414 5.240 7.452 -0.8828 -1.5222 -0.6046 154TRP HB210890 4.361 5.169 7.616 -0.9902 1.1916 2.1163 154TRP CG10891 4.339 5.378 7.581 0.3131 -0.5402 -0.0703 154TRP CD110892 4.332 5.425 7.708 -0.0647 -0.9089 0.1233 154TRP HD110893 4.287 5.370 7.790 0.0818 -0.1243 0.7406 154TRP NE110894 4.330 5.567 7.695 -0.3457 -0.2910 -0.7065 154TRP HE110895 4.342 5.627 7.770 1.3227 -1.0936 -0.2989 154TRP CE210896 4.349 5.603 7.571 -0.2268 -1.3088 -0.1248 154TRP CD210897 4.350 5.488 7.496 -0.0386 0.6946 -0.4506 154TRP CE310898 4.376 5.503 7.366 0.5120 0.3507 0.6671 154TRP HE310899 4.391 5.419 7.299 -0.3180 -0.9435 2.0217 154TRP CZ310900 4.415 5.627 7.311 0.6164 0.6052 0.1182 154TRP HZ310901 4.459 5.619 7.212 -1.2086 -2.7379 -0.5866 154TRP CZ210902 4.367 5.734 7.511 0.5588 0.5858 0.0782 154TRP HZ210903 4.365 5.824 7.570 2.2109 1.9753 -1.8261 154TRP CH210904 4.405 5.739 7.382 -0.8447 0.3190 -0.0899 154TRP HH210905 4.430 5.835 7.339 -1.1279 1.8433 2.9071 154TRP C10906 4.233 5.084 7.344 -0.1644 0.3355 -0.3891 154TRP O10907 4.219 5.107 7.221 -0.8533 0.0229 -0.2279 155VAL N10908 4.264 4.959 7.382 0.5738 -0.3411 -0.1032 155VAL HN10909 4.289 4.942 7.477 0.3653 0.5752 0.1261 155VAL CA10910 4.277 4.851 7.287 0.7099 0.0506 0.4178 155VAL HA10911 4.360 4.871 7.220 1.6193 0.7715 1.7140 155VAL CB10912 4.324 4.721 7.363 0.7020 -0.3427 -0.6010 155VAL HB10913 4.275 4.721 7.462 0.9617 0.7722 -0.4582 155VAL CG110914 4.305 4.597 7.271 -0.5241 -0.4058 0.5204 155VAL HG1110915 4.196 4.578 7.286 -0.4496 -0.3051 1.1895 155VAL HG1210916 4.358 4.504 7.300 2.2120 0.2250 -1.9405 155VAL HG1310917 4.316 4.612 7.161 1.5981 0.5646 0.8394 155VAL CG210918 4.474 4.749 7.392 0.4703 -0.4540 0.0554 155VAL HG2110919 4.511 4.664 7.453 -0.8383 -0.9540 0.1973 155VAL HG2210920 4.489 4.846 7.444 -0.0735 1.5477 -3.2385 155VAL HG2310921 4.526 4.744 7.294 -1.0086 -1.6012 -0.7236 155VAL C10922 4.142 4.826 7.222 -0.3755 -0.4307 -0.3984 155VAL O10923 4.137 4.816 7.100 -0.3961 0.0488 0.4862 156LEU N10924 4.027 4.829 7.302 -1.3330 -0.2696 -0.1586 156LEU HN10925 4.029 4.831 7.401 -0.8267 -0.5612 -0.1615 156LEU CA10926 3.898 4.818 7.234 0.6443 0.2268 -0.2409 156LEU HA10927 3.899 4.734 7.166 0.5732 1.2122 -1.5157 156LEU CB10928 3.784 4.795 7.337 0.9858 0.8333 -0.1096 156LEU HB110929 3.766 4.873 7.414 -1.4833 0.0941 0.1556 156LEU HB210930 3.822 4.708 7.394 -0.0836 0.2420 -0.2740 156LEU CG10931 3.643 4.750 7.283 0.7791 -0.2352 -0.3673 156LEU HG10932 3.595 4.831 7.225 0.3418 1.6364 2.4216 156LEU CD110933 3.633 4.624 7.201 -0.6687 -0.6881 -0.3240 156LEU HD1110934 3.632 4.546 7.280 0.3029 1.0901 1.5420 156LEU HD1210935 3.708 4.609 7.121 0.6066 -0.1371 0.7213 156LEU HD1310936 3.536 4.619 7.147 0.3466 -0.1027 -2.2995 156LEU CD210937 3.543 4.743 7.400 0.2661 0.6295 -0.1962 156LEU HD2110938 3.563 4.660 7.471 -0.8457 1.1895 0.8230 156LEU HD2210939 3.434 4.735 7.377 0.0725 -0.3357 0.9858 156LEU HD2310940 3.550 4.839 7.457 1.4092 -0.4039 1.4803 156LEU C10941 3.863 4.934 7.145 -0.3142 -0.0766 -0.4024 156LEU O10942 3.804 4.921 7.034 0.4911 -0.0829 0.7449 157ALA N10943 3.906 5.057 7.179 0.0515 0.0877 0.6174 157ALA HN10944 3.941 5.062 7.273 -3.4659 0.8250 2.0574 157ALA CA10945 3.903 5.173 7.085 -0.0363 0.2366 0.8840 157ALA HA10946 3.803 5.195 7.049 0.7147 0.9301 -0.8979 157ALA CB10947 3.950 5.297 7.168 0.7326 -0.1619 -0.4687 157ALA HB110948 3.872 5.320 7.244 0.8145 1.6019 -0.8620 157ALA HB210949 3.955 5.387 7.103 0.2858 0.2078 -0.0004 157ALA HB310950 4.050 5.271 7.208 0.2188 1.7235 2.2866 157ALA C10951 3.987 5.155 6.960 -0.2635 0.2360 0.2991 157ALA O10952 3.943 5.179 6.848 0.3689 0.8776 0.4140 158ALA N10953 4.109 5.109 6.978 0.2040 0.6500 -0.2521 158ALA HN10954 4.145 5.099 7.071 0.8148 0.1885 -0.5285 158ALA CA10955 4.199 5.078 6.862 -0.6186 0.0934 0.0781 158ALA HA10956 4.216 5.162 6.797 -0.9654 1.0389 1.1746 158ALA CB10957 4.340 5.027 6.901 -0.0564 -0.1060 -0.5228 158ALA HB110958 4.334 4.925 6.946 -1.0904 -0.6921 -1.9329 158ALA HB210959 4.379 5.099 6.976 -0.2472 -0.3952 -0.1406 158ALA HB310960 4.417 5.033 6.821 1.4669 -1.4509 0.7411 158ALA C10961 4.138 4.973 6.769 0.2837 -0.2620 0.1619 158ALA O10962 4.137 4.986 6.645 0.3001 -0.0798 0.2522 159LEU N10963 4.085 4.864 6.821 0.3052 -0.1246 0.1932 159LEU HN10964 4.097 4.857 6.919 2.3544 -0.1958 -0.0278 159LEU CA10965 4.015 4.759 6.739 0.6416 0.3517 0.0746 159LEU HA10966 4.087 4.724 6.667 2.0626 -2.3078 2.5876 159LEU CB10967 3.965 4.657 6.852 0.3199 -0.1002 0.0414 159LEU HB110968 3.866 4.617 6.824 -0.7383 1.3059 1.5475 159LEU HB210969 3.946 4.721 6.941 0.5010 -1.2175 0.9079 159LEU CG10970 4.063 4.544 6.879 0.4394 -0.2348 0.5550 159LEU HG10971 4.164 4.590 6.885 1.1444 -0.8528 -3.6117 159LEU CD110972 4.030 4.475 7.012 0.8426 0.0289 0.0715 159LEU HD1110973 4.037 4.558 7.085 -0.1586 3.0022 -2.9440 159LEU HD1210974 4.100 4.392 7.038 1.0151 1.3457 4.6007 159LEU HD1310975 3.922 4.447 7.006 0.6912 -0.2900 3.0372 159LEU CD210976 4.064 4.452 6.753 -0.1126 -0.0316 0.5937 159LEU HD2110977 3.960 4.421 6.734 0.5158 -2.3630 0.6986 159LEU HD2210978 4.131 4.364 6.762 -0.6391 -0.3936 1.0140 159LEU HD2310979 4.100 4.510 6.665 0.4662 0.4103 1.1103 159LEU C10980 3.900 4.807 6.650 -0.7246 -0.0743 -0.5424 159LEU O10981 3.902 4.804 6.531 0.3944 -0.1996 -0.3455 160LEU N10982 3.809 4.877 6.714 -0.0437 0.7947 -0.2303 160LEU HN10983 3.811 4.868 6.813 -0.3716 0.6541 -0.2353 160LEU CA10984 3.702 4.946 6.643 0.1297 -1.1203 -0.0661 160LEU HA10985 3.654 4.874 6.579 0.3956 0.2986 -1.9443 160LEU CB10986 3.609 5.011 6.752 0.3812 -0.0871 0.5941 160LEU HB110987 3.541 5.086 6.706 0.7065 -1.5361 -2.5771 160LEU HB210988 3.674 5.066 6.823 -0.5903 1.0255 0.6444 160LEU CG10989 3.515 4.923 6.834 -0.3972 -0.9192 0.7138 160LEU HG10990 3.580 4.847 6.882 -0.5503 -1.3842 0.1958 160LEU CD110991 3.454 5.009 6.955 0.4859 0.2254 0.3265 160LEU HD1110992 3.416 5.109 6.922 1.2159 0.6755 0.8290 160LEU HD1210993 3.535 5.038 7.025 -0.2202 -0.5261 1.4905 160LEU HD1310994 3.363 4.966 7.003 -0.8076 1.4359 -0.9310 160LEU CD210995 3.409 4.857 6.753 0.3914 0.0998 -0.2006 160LEU HD2110996 3.342 4.934 6.707 0.8246 -0.2411 -1.4615 160LEU HD2210997 3.343 4.794 6.816 -0.4642 -0.0341 -1.1964 160LEU HD2310998 3.448 4.801 6.665 -0.9017 -0.2877 -0.5551 160LEU C10999 3.757 5.058 6.545 0.2803 -0.3961 -0.4649 160LEU O11000 3.692 5.073 6.441 0.0819 -0.4743 0.1272 161ALA N11001 3.866 5.131 6.578 0.0829 -0.0624 -0.0136 161ALA HN11002 3.900 5.122 6.671 3.6175 1.5222 -0.9869 161ALA CA11003 3.924 5.234 6.496 -0.1729 -0.0289 -0.3637 161ALA HA11004 3.846 5.293 6.451 -0.4420 -0.2172 -0.1402 161ALA CB11005 4.007 5.333 6.583 -0.8971 0.0102 0.2966 161ALA HB111006 4.090 5.275 6.627 0.5366 1.7835 0.0380 161ALA HB211007 3.943 5.373 6.664 0.4107 -0.7560 1.7789 161ALA HB311008 4.049 5.414 6.520 -0.8208 0.4103 0.8584 161ALA C11009 4.009 5.177 6.375 -0.5632 -0.7862 0.4553 161ALA O11010 4.016 5.240 6.265 0.5021 -0.0606 -0.1004 162MET N11011 4.061 5.052 6.385 0.5129 0.0997 -0.7702 162MET HN11012 4.052 5.005 6.473 1.9906 -3.1110 -2.1741 162MET CA11013 4.147 4.973 6.292 0.6962 -0.2137 -0.6252 162MET HA11014 4.237 5.028 6.268 0.7657 -0.2765 -0.5129 162MET CB11015 4.186 4.835 6.352 -0.4282 -0.2954 -0.3323 162MET HB111016 4.103 4.767 6.381 -0.2458 -0.9910 -1.3917 162MET HB211017 4.247 4.847 6.445 0.7693 -0.3350 -1.0849 162MET CG11018 4.278 4.758 6.249 -0.1561 0.0817 -0.1169 162MET HG111019 4.228 4.741 6.151 1.0243 -0.3001 -0.6599 162MET HG211020 4.291 4.656 6.290 1.8515 -0.6143 -2.2657 162MET SD11021 4.442 4.835 6.228 0.3933 0.0679 0.3149 162MET CE11022 4.493 4.731 6.078 0.0142 -0.1307 0.8945 162MET HE111023 4.408 4.726 6.007 -0.5985 -0.1376 1.6216 162MET HE211024 4.520 4.626 6.100 0.1460 -0.5246 -0.9709 162MET HE311025 4.575 4.779 6.020 1.9754 -1.3535 2.5337 162MET C11026 4.091 4.965 6.145 0.1509 0.1013 0.1305 162MET O11027 4.174 4.998 6.062 -0.1525 -0.1757 0.2925 163PRO N11028 3.972 4.939 6.110 -0.4460 0.1727 -0.4139 163PRO CD11029 3.874 4.883 6.202 -0.2030 0.0431 0.3194 163PRO HD111030 3.855 4.962 6.278 -2.5597 -0.5974 0.4758 163PRO HD211031 3.902 4.788 6.252 -4.0883 -0.6883 1.4296 163PRO CA11032 3.913 4.963 5.983 0.1673 0.2315 0.4520 163PRO HA11033 3.945 4.880 5.922 1.5368 -0.8464 2.5323 163PRO CB11034 3.766 4.957 6.008 0.3260 0.0099 -1.2347 163PRO HB111035 3.699 4.930 5.923 -0.8948 1.9338 -0.9654 163PRO HB211036 3.728 5.043 6.067 1.0176 -1.7989 2.0952 163PRO CG11037 3.747 4.859 6.121 0.3199 -0.5526 -0.4960 163PRO HG111038 3.668 4.885 6.195 0.9411 0.0693 -0.0274 163PRO HG211039 3.738 4.753 6.090 0.2655 -0.3396 -1.2230 163PRO C11040 3.951 5.094 5.913 0.2683 0.1782 0.5094 163PRO O11041 3.980 5.092 5.795 -0.3304 0.2705 0.1588 164VAL N11042 3.960 5.210 5.979 -0.5821 0.1516 0.0646 164VAL HN11043 3.948 5.208 6.078 -0.1703 2.2468 0.1972 164VAL CA11044 3.997 5.341 5.921 0.4005 0.3131 -0.7833 164VAL HA11045 3.925 5.362 5.843 -1.8859 1.3656 1.4629 164VAL CB11046 3.980 5.457 6.025 -0.0070 -0.5159 0.2362 164VAL HB11047 4.038 5.440 6.118 -0.7997 -1.5017 0.5700 164VAL CG111048 4.017 5.592 5.962 -0.1725 0.0106 0.1551 164VAL HG1111049 3.968 5.668 6.027 0.8252 -0.7925 1.9195 164VAL HG1211050 3.986 5.597 5.855 -0.1572 0.1658 0.1583 164VAL HG1311051 4.127 5.604 5.967 -0.3337 1.1335 1.5652 164VAL CG211052 3.823 5.456 6.049 -0.5329 -0.5198 -0.7799 164VAL HG2111053 3.765 5.487 5.960 -0.2363 2.8657 0.0849 164VAL HG2211054 3.798 5.540 6.117 2.0621 -0.1225 -0.1887 164VAL HG2311055 3.781 5.366 6.100 1.4745 -1.1391 -0.1122 164VAL C11056 4.131 5.335 5.843 -1.1575 0.9661 0.9233 164VAL O11057 4.149 5.382 5.729 -0.1813 -0.0842 -0.3288 165MET N11058 4.230 5.262 5.907 -0.2973 0.3732 -0.3643 165MET HN11059 4.214 5.214 5.993 -1.3253 -0.2682 -0.8961 165MET CA11060 4.367 5.229 5.859 -0.0115 -0.1724 -0.3336 165MET HA11061 4.419 5.323 5.853 0.9965 -0.6579 0.4641 165MET CB11062 4.449 5.133 5.956 -0.1674 -1.0924 -0.2634 165MET HB111063 4.546 5.104 5.909 1.6978 2.5395 0.9465 165MET HB211064 4.405 5.032 5.970 0.4725 -1.2248 1.0092 165MET CG11065 4.503 5.176 6.092 -0.0820 -0.1764 -0.1590 165MET HG111066 4.564 5.104 6.151 -1.1844 -2.5036 -1.6946 165MET HG211067 4.412 5.204 6.148 1.0272 0.7361 1.2348 165MET SD11068 4.586 5.340 6.065 0.2064 -0.1576 0.3466 165MET CE11069 4.741 5.273 5.994 -0.2426 0.0478 0.6522 165MET HE111070 4.804 5.360 5.965 0.1701 -0.6076 -0.4612 165MET HE211071 4.715 5.219 5.900 1.3062 -2.7521 1.7306 165MET HE311072 4.786 5.196 6.059 -3.1737 -0.7366 1.9284 165MET C11073 4.373 5.158 5.727 -0.9444 -0.5962 -0.5050 165MET O11074 4.455 5.193 5.645 0.1335 -0.3276 0.7236 166VAL N11075 4.291 5.055 5.705 0.3031 -0.0440 -0.8698 166VAL HN11076 4.250 5.018 5.787 0.6397 -1.5080 -1.3256 166VAL CA11077 4.258 4.980 5.583 0.7422 -0.1644 -0.4574 166VAL HA11078 4.349 4.951 5.532 -0.5996 -1.6382 -2.1184 166VAL CB11079 4.162 4.867 5.615 -0.2101 -0.4017 0.5569 166VAL HB11080 4.058 4.895 5.645 -0.6998 -2.1640 0.5880 166VAL CG111081 4.141 4.769 5.493 -0.4007 0.4456 -0.5990 166VAL HG1111082 4.229 4.715 5.451 -0.3708 0.5396 -0.6601 166VAL HG1211083 4.111 4.823 5.401 -0.0146 0.5467 -0.6681 166VAL HG1311084 4.066 4.693 5.522 -1.0062 1.7763 1.5666 166VAL CG211085 4.231 4.777 5.723 -0.3308 0.1217 1.0417 166VAL HG2111086 4.242 4.827 5.822 1.1450 2.6841 -0.3279 166VAL HG2211087 4.333 4.743 5.695 -1.1255 -2.2394 0.8097 166VAL HG2311088 4.169 4.684 5.726 -0.3930 -0.0933 -2.5730 166VAL C11089 4.198 5.077 5.486 -0.3619 -0.1549 -0.0895 166VAL O11090 4.242 5.097 5.369 -0.0330 -0.3436 -0.4111 167LEU N11091 4.092 5.147 5.533 0.4488 -0.4562 0.5319 167LEU HN11092 4.051 5.140 5.624 -0.3143 -2.0902 0.0851 167LEU CA11093 4.010 5.229 5.445 0.5599 0.8313 -0.0355 167LEU HA11094 3.984 5.166 5.361 0.1321 -1.0894 1.4726 167LEU CB11095 3.877 5.260 5.511 0.3974 -0.1310 -0.2428 167LEU HB111096 3.814 5.330 5.452 -0.2929 0.3956 1.0890 167LEU HB211097 3.905 5.321 5.599 1.1385 0.0713 -0.6125 167LEU CG11098 3.783 5.143 5.545 0.3203 0.3212 0.6268 167LEU HG11099 3.844 5.062 5.591 2.7166 -0.0343 -2.7745 167LEU CD111100 3.672 5.169 5.641 -0.2322 -0.6286 0.3609 167LEU HD1111101 3.588 5.227 5.598 0.5021 0.8915 0.9061 167LEU HD1211102 3.702 5.222 5.734 -0.4323 0.0763 0.0305 167LEU HD1311103 3.631 5.072 5.679 -0.5439 0.1291 2.0703 167LEU CD211104 3.724 5.071 5.422 0.0953 0.0441 0.0290 167LEU HD2111105 3.655 5.139 5.368 0.8936 1.8805 1.2325 167LEU HD2211106 3.668 4.977 5.444 -2.0587 0.6734 -2.2190 167LEU HD2311107 3.797 5.030 5.349 -1.1279 -1.5263 -0.3755 167LEU C11108 4.080 5.345 5.385 0.3256 0.4045 0.1183 167LEU O11109 4.059 5.367 5.265 0.2190 -0.5193 0.8053 168ARG N11110 4.152 5.424 5.453 0.3880 -0.1692 -0.6886 168ARG HN11111 4.168 5.409 5.550 4.2932 0.3415 -1.0658 168ARG CA11112 4.204 5.543 5.397 0.6650 -0.3361 -0.8708 168ARG HA11113 4.117 5.591 5.352 2.0928 3.6461 0.2052 168ARG CB11114 4.263 5.632 5.509 0.0496 0.0931 -0.3127 168ARG HB111115 4.321 5.705 5.449 1.0863 0.2554 0.8394 168ARG HB211116 4.334 5.581 5.578 -2.0585 -0.9397 1.2287 168ARG CG11117 4.165 5.731 5.586 0.5276 0.4599 0.0114 168ARG HG111118 4.217 5.755 5.681 -0.4705 -2.0740 1.2726 168ARG HG211119 4.083 5.671 5.630 -0.4745 1.2482 -0.7283 168ARG CD11120 4.117 5.849 5.503 0.6501 -0.1993 -0.5459 168ARG HD111121 4.081 5.815 5.403 0.8006 0.1817 -0.7344 168ARG HD211122 4.205 5.916 5.503 0.2018 0.4566 -2.6848 168ARG NE11123 4.005 5.907 5.576 0.2164 -0.0405 -0.1033 168ARG HE11124 3.959 5.847 5.641 0.4805 -1.4723 -1.1961 168ARG CZ11125 3.973 6.034 5.588 -0.3062 -0.0209 0.6282 168ARG NH111126 4.039 6.122 5.514 -0.3122 0.2339 -0.6720 168ARG HH1111127 4.007 6.217 5.515 -1.3861 -0.0834 -2.3650 168ARG HH1211128 4.092 6.096 5.434 -0.9375 0.1460 -1.0647 168ARG NH211129 3.882 6.080 5.661 0.0996 0.1761 -0.9018 168ARG HH2111130 3.840 6.025 5.733 -0.7663 2.2777 0.3128 168ARG HH2211131 3.866 6.179 5.665 -0.2201 0.0777 0.8216 168ARG C11132 4.314 5.530 5.291 0.1116 -0.0882 0.0431 168ARG O11133 4.417 5.463 5.308 -0.2939 0.7375 -0.1935 169THR N11134 4.293 5.588 5.167 -0.4457 0.1752 0.9656 169THR HN11135 4.209 5.638 5.149 -0.1884 1.0747 2.1402 169THR CA11136 4.386 5.578 5.056 0.1032 0.4245 0.0141 169THR HA11137 4.475 5.518 5.070 -0.7859 -1.7487 -2.6894 169THR CB11138 4.322 5.515 4.917 0.1850 0.2195 -0.8161 169THR HB11139 4.267 5.421 4.933 -0.5338 0.1370 -3.3696 169THR OG111140 4.418 5.485 4.823 -0.3552 -0.0841 0.0613 169THR HG111141 4.385 5.407 4.778 1.9743 -1.7818 1.0576 169THR CG211142 4.220 5.607 4.845 0.1768 0.4084 -0.5329 169THR HG2111143 4.243 5.716 4.841 -0.4995 0.5127 -2.7235 169THR HG2211144 4.122 5.599 4.896 0.7777 1.4033 0.8456 169THR HG2311145 4.200 5.575 4.741 -3.4575 -1.1897 0.4934 169THR C11146 4.428 5.723 5.025 0.1124 0.5380 -0.0660 169THR O11147 4.364 5.819 5.062 0.5154 0.3310 -0.5058 170THR N11148 4.533 5.740 4.950 -0.0236 0.3193 -0.7884 170THR HN11149 4.604 5.676 4.922 1.7007 1.5946 0.4081 170THR CA11150 4.565 5.878 4.915 -0.3335 -0.7507 0.5764 170THR HA11151 4.475 5.937 4.923 0.5138 0.5236 1.0079 170THR CB11152 4.676 5.939 5.002 0.5251 0.3621 -0.1464 170THR HB11153 4.640 5.940 5.107 -1.4774 0.7358 -0.7849 170THR OG111154 4.721 6.069 4.957 0.2613 0.0762 -0.0013 170THR HG111155 4.653 6.126 4.919 -0.3403 0.4466 1.5791 170THR CG211156 4.799 5.848 5.008 0.6627 0.2547 0.1616 170THR HG2111157 4.769 5.749 5.047 -1.2658 0.8427 0.2530 170THR HG2211158 4.871 5.898 5.076 2.4792 -2.5456 0.4580 170THR HG2311159 4.848 5.826 4.910 0.0244 -1.5059 0.1999 170THR C11160 4.593 5.892 4.767 0.5034 -0.0584 1.6101 170THR O11161 4.646 5.803 4.701 0.0010 -0.3518 0.0795 171GLY N11162 4.556 6.003 4.700 0.1301 0.5522 0.2517 171GLY HN11163 4.494 6.062 4.752 -0.9377 -0.3581 0.0587 171GLY CA11164 4.590 6.031 4.557 -0.0310 1.3599 -0.1657 171GLY HA111165 4.569 5.946 4.493 -2.2786 0.3419 1.7607 171GLY HA211166 4.689 6.072 4.557 0.7327 -0.4063 0.4569 171GLY C11167 4.495 6.137 4.506 0.0083 0.6612 0.0655 171GLY O11168 4.404 6.183 4.572 0.1410 0.8927 -0.8344 172ASP N11169 4.533 6.187 4.383 0.2950 -0.1879 -0.0490 172ASP HN11170 4.614 6.158 4.333 0.5175 -0.2907 0.3699 172ASP CA11171 4.469 6.296 4.314 0.1385 -0.0214 -0.5191 172ASP HA11172 4.456 6.368 4.393 -1.0232 -1.9473 1.1433 172ASP CB11173 4.559 6.360 4.210 0.0229 0.1471 -0.3995 172ASP HB111174 4.653 6.404 4.252 1.1397 -1.2060 -1.3809 172ASP HB211175 4.508 6.438 4.151 -0.0379 0.8903 0.6201 172ASP CG11176 4.612 6.264 4.107 -0.4979 -0.1736 -0.1311 172ASP OD111177 4.569 6.145 4.091 -0.1985 -0.2216 0.0596 172ASP OD211178 4.703 6.309 4.032 0.0852 0.3628 0.0049 172ASP C11179 4.333 6.263 4.260 -0.1761 0.2065 0.3744 172ASP O11180 4.308 6.148 4.223 -0.3060 0.3222 -0.0743 173LEU N11181 4.241 6.355 4.269 0.3748 0.4506 -0.4034 173LEU HN11182 4.252 6.444 4.312 1.3428 0.1884 -0.0811 173LEU CA11183 4.108 6.336 4.216 -0.1530 0.0722 -0.7678 173LEU HA11184 4.109 6.265 4.134 -0.7294 -2.9052 1.6042 173LEU CB11185 4.003 6.308 4.323 -0.1230 0.1575 0.3030 173LEU HB111186 3.904 6.298 4.273 0.4838 1.0979 -1.1302 173LEU HB211187 3.993 6.388 4.400 -0.1119 0.1703 0.2903 173LEU CG11188 4.017 6.179 4.412 -0.1165 0.0291 0.2163 173LEU HG11189 4.121 6.176 4.453 0.0243 -0.4459 -0.1656 173LEU CD111190 3.910 6.176 4.517 0.6407 -0.2860 0.8055 173LEU HD1111191 3.933 6.104 4.598 -1.9497 -0.7776 1.1907 173LEU HD1211192 3.809 6.154 4.475 1.1340 -0.2606 -0.4156 173LEU HD1311193 3.905 6.277 4.564 0.0472 -0.7300 1.7466 173LEU CD211194 3.997 6.057 4.318 -0.0187 -0.0736 0.5424 173LEU HD2111195 3.996 5.958 4.368 2.2119 -1.6544 -2.2220 173LEU HD2211196 4.075 6.064 4.238 0.6282 -1.3801 1.0346 173LEU HD2311197 3.904 6.080 4.262 0.3209 0.7727 0.2998 173LEU C11198 4.061 6.465 4.157 0.3559 -0.0678 -0.2619 173LEU O11199 4.101 6.574 4.199 -0.3888 -0.3211 0.2701 174GLU N11200 3.963 6.455 4.065 -0.3575 -0.0475 0.3706 174GLU HN11201 3.937 6.362 4.040 -1.9014 0.1244 1.2119 174GLU CA11202 3.891 6.566 4.005 0.8453 0.6412 -0.7032 174GLU HA11203 3.805 6.519 3.959 0.0081 -0.6017 1.9199 174GLU CB11204 3.837 6.666 4.106 0.6630 0.0947 0.0599 174GLU HB111205 3.792 6.752 4.052 0.7625 0.0214 -0.1392 174GLU HB211206 3.908 6.706 4.181 0.3182 -1.4598 1.2815 174GLU CG11207 3.729 6.597 4.193 -0.3287 0.0296 -0.0237 174GLU HG111208 3.777 6.561 4.287 0.2741 -1.3051 -0.8049 174GLU HG211209 3.679 6.513 4.140 1.0510 -0.2413 -0.9704 174GLU CD11210 3.623 6.690 4.239 -0.1315 0.1703 0.7193 174GLU OE111211 3.506 6.650 4.234 -0.1007 -0.0899 0.0929 174GLU OE211212 3.657 6.801 4.278 0.2101 -0.1294 -0.4106 174GLU C11213 3.963 6.616 3.887 0.4754 -0.4405 0.0477 174GLU O11214 3.946 6.726 3.838 -0.2437 -0.5935 0.0975 175ASN N11215 4.048 6.529 3.833 0.6146 -0.2547 0.2701 175ASN HN11216 4.048 6.431 3.855 0.6233 0.0223 1.5770 175ASN CA11217 4.135 6.558 3.724 0.2439 -0.2465 -0.3443 175ASN HA11218 4.205 6.476 3.721 1.2069 0.3523 2.6272 175ASN CB11219 4.065 6.548 3.584 0.5084 0.2565 0.1286 175ASN HB111220 4.129 6.559 3.493 -0.1243 -0.8319 -0.4689 175ASN HB211221 3.989 6.629 3.586 -0.1082 -0.3155 0.1138 175ASN CG11222 3.989 6.421 3.566 0.5373 -0.3000 -0.1164 175ASN OD111223 4.015 6.318 3.629 0.1507 -0.3343 -0.0422 175ASN ND211224 3.898 6.429 3.468 0.0753 -0.1489 0.3090 175ASN HD2111225 3.894 6.509 3.410 0.8269 0.6731 1.3471 175ASN HD2211226 3.827 6.362 3.448 -1.2893 0.6331 2.2256 175ASN C11227 4.222 6.690 3.736 -0.2986 0.1795 -0.1397 175ASN O11228 4.206 6.790 3.661 0.6600 0.0328 0.3237 176THR N11229 4.314 6.692 3.834 -0.0766 0.1335 0.5339 176THR HN11230 4.339 6.612 3.888 0.7616 -0.7237 -1.0344 176THR CA11231 4.400 6.807 3.861 0.2884 0.2953 0.5590 176THR HA11232 4.445 6.843 3.770 0.9757 0.3344 0.9086 176THR CB11233 4.340 6.928 3.924 0.1435 -0.1106 0.5650 176THR HB11234 4.243 6.938 3.871 1.1123 -1.7641 -1.6875 176THR OG111235 4.411 7.050 3.890 0.6433 0.6672 0.9755 176THR HG111236 4.400 7.070 3.796 2.9642 2.6715 1.0279 176THR CG211237 4.314 6.927 4.078 0.1679 0.4866 0.3716 176THR HG2111238 4.270 6.826 4.095 -0.9423 1.3888 3.4147 176THR HG2211239 4.243 7.008 4.105 0.9327 1.3073 -0.0396 176THR HG2311240 4.405 6.936 4.141 0.8077 -1.0626 -0.2671 176THR C11241 4.506 6.749 3.948 0.1440 0.5443 -0.2564 176THR O11242 4.490 6.636 3.999 0.3717 0.3692 0.1865 177THR N11243 4.612 6.825 3.978 -0.4607 0.0423 -0.0755 177THR HN11244 4.622 6.915 3.938 1.8077 -0.4943 -0.8894 177THR CA11245 4.734 6.783 4.042 0.0152 -0.3746 0.2039 177THR HA11246 4.744 6.681 4.009 5.6175 0.3634 -1.4481 177THR CB11247 4.850 6.871 4.004 -0.5485 0.1814 -0.0409 177THR HB11248 4.933 6.865 4.078 -0.1861 -0.8377 -0.5127 177THR OG111249 4.827 7.009 3.986 0.1098 -0.3209 0.8367 177THR HG111250 4.883 7.039 3.914 -2.7808 1.1185 -1.0058 177THR CG211251 4.903 6.827 3.863 -0.6553 0.3171 0.5054 177THR HG2111252 4.934 6.722 3.843 -0.9359 0.7490 -2.7009 177THR HG2211253 4.990 6.892 3.839 0.2855 -1.2722 -0.5586 177THR HG2311254 4.836 6.854 3.779 -0.7594 0.4877 0.6432 177THR C11255 4.722 6.760 4.189 -0.3953 0.2692 0.2333 177THR O11256 4.820 6.711 4.246 -0.3767 -0.0586 0.4477 178LYS N11257 4.617 6.815 4.246 0.3864 -0.6231 0.4785 178LYS HN11258 4.555 6.873 4.194 -0.8650 0.7366 3.2841 178LYS CA11259 4.591 6.826 4.387 0.0274 0.0104 0.1255 178LYS HA11260 4.678 6.863 4.438 -0.8267 0.9695 0.9422 178LYS CB11261 4.466 6.909 4.412 0.2784 0.0546 -0.1398 178LYS HB111262 4.447 6.928 4.519 2.0331 -0.8544 0.3621 178LYS HB211263 4.378 6.864 4.361 -1.6200 2.4974 0.7574 178LYS CG11264 4.483 7.055 4.367 -0.3199 0.6144 0.6583 178LYS HG111265 4.385 7.107 4.362 -1.6341 -1.6911 1.4584 178LYS HG211266 4.521 7.049 4.262 -1.8652 -0.2713 0.1262 178LYS CD11267 4.567 7.136 4.465 0.0839 -0.0385 -0.4417 178LYS HD111268 4.669 7.094 4.484 -0.2898 -0.7300 0.0976 178LYS HD211269 4.509 7.131 4.559 -0.1041 -0.3674 -0.5712 178LYS CE11270 4.593 7.287 4.434 0.1213 0.4795 -0.0192 178LYS HE111271 4.652 7.343 4.510 0.0791 -0.2250 0.5470 178LYS HE211272 4.493 7.333 4.428 -0.6510 -1.0520 0.6464 178LYS NZ11273 4.669 7.304 4.303 0.3064 -0.0689 -0.7506 178LYS HZ111274 4.722 7.216 4.284 -1.0365 -1.0260 -0.2053 178LYS HZ211275 4.734 7.384 4.313 -0.7276 0.9309 -1.7046 178LYS HZ311276 4.591 7.324 4.236 -1.7168 2.2962 2.0601 178LYS C11277 4.569 6.689 4.453 0.2881 0.7360 0.5273 178LYS O11278 4.465 6.624 4.445 0.4145 0.4106 0.1895 179VAL N11279 4.665 6.636 4.533 0.1222 -0.0087 -0.0008 179VAL HN11280 4.737 6.696 4.568 -0.7936 2.8222 -2.5915 179VAL CA11281 4.655 6.504 4.593 -0.2486 0.4063 0.1389 179VAL HA11282 4.618 6.441 4.513 0.8151 1.5330 -1.2872 179VAL CB11283 4.787 6.447 4.639 0.2206 -0.1018 -0.2526 179VAL HB11284 4.832 6.524 4.705 -2.2674 1.0052 0.3026 179VAL CG111285 4.769 6.319 4.725 -0.5576 -1.3654 -0.4073 179VAL HG1111286 4.872 6.289 4.752 -0.3948 -1.2736 -0.9201 179VAL HG1211287 4.716 6.240 4.667 -1.6478 0.1972 -1.6504 179VAL HG1311288 4.717 6.329 4.822 0.7656 -0.0282 0.1879 179VAL CG211289 4.874 6.437 4.505 0.8478 -0.2476 0.4524 179VAL HG2111290 4.977 6.414 4.538 1.1324 0.5738 0.1634 179VAL HG2211291 4.887 6.543 4.474 1.5253 -0.1399 1.0715 179VAL HG2311292 4.831 6.383 4.418 -0.1855 2.0803 -0.5898 179VAL C11293 4.558 6.507 4.711 0.3607 -0.0371 -0.3146 179VAL O11294 4.569 6.592 4.802 -0.2688 0.3854 -0.9757 180GLN N11295 4.459 6.418 4.715 -0.2284 -0.3391 0.4707 180GLN HN11296 4.463 6.347 4.644 2.0112 1.1597 -1.0156 180GLN CA11297 4.362 6.401 4.815 0.6400 -0.1261 -0.7383 180GLN HA11298 4.354 6.492 4.872 -0.3356 -0.7760 0.1895 180GLN CB11299 4.230 6.387 4.751 0.0592 -0.4516 0.2645 180GLN HB111300 4.160 6.378 4.837 1.0049 -0.6696 1.0351 180GLN HB211301 4.222 6.302 4.679 -1.7147 1.1213 -1.5306 180GLN CG11302 4.178 6.503 4.664 0.0106 0.1717 0.1028 180GLN HG111303 4.067 6.503 4.657 0.0889 0.8890 -2.5753 180GLN HG211304 4.216 6.485 4.561 1.0489 -0.1862 0.5296 180GLN CD11305 4.213 6.645 4.719 -0.6411 0.2453 -0.2178 180GLN OE111306 4.194 6.682 4.836 1.1396 0.2981 0.7487 180GLN NE211307 4.275 6.729 4.632 0.1638 -0.3554 0.1248 180GLN HE2111308 4.311 6.811 4.677 -2.0426 0.3096 0.8112 180GLN HE2211309 4.286 6.710 4.535 -1.9250 0.1056 -0.2594 180GLN C11310 4.383 6.289 4.915 0.3990 0.8839 0.4709 180GLN O11311 4.473 6.209 4.887 0.1749 -0.0427 -0.3304 181CYS N11312 4.306 6.277 5.028 -0.4862 -0.2915 -0.6755 181CYS HN11313 4.231 6.341 5.045 -0.1869 -0.5878 2.1738 181CYS CA11314 4.320 6.180 5.134 -0.2478 0.8003 -0.1133 181CYS HA11315 4.374 6.096 5.093 -0.2760 0.0820 1.2375 181CYS CB11316 4.402 6.237 5.256 0.6385 0.2437 -0.0208 181CYS HB111317 4.364 6.340 5.274 0.2773 -0.0679 1.0865 181CYS HB211318 4.509 6.235 5.228 1.0161 0.0475 1.3527 181CYS SG11319 4.394 6.139 5.408 0.4318 -0.4176 -0.1862 181CYS C11320 4.182 6.122 5.170 0.1603 -0.3608 0.4251 181CYS O11321 4.098 6.188 5.232 -0.2675 -0.1734 0.0770 182TYR N11322 4.154 5.997 5.142 -0.0908 0.0719 0.1994 182TYR HN11323 4.225 5.944 5.098 -0.5897 1.0690 -1.9296 182TYR CA11324 4.007 5.962 5.134 0.2856 0.3131 -0.4491 182TYR HA11325 3.944 6.016 5.203 -0.5672 0.4675 -1.3283 182TYR CB11326 3.938 6.018 5.007 -0.5112 0.8927 -0.0348 182TYR HB111327 3.957 6.127 5.018 4.3909 0.0222 3.3442 182TYR HB211328 3.831 5.991 4.998 -0.4266 0.8725 -1.0642 182TYR CG11329 4.008 5.968 4.877 1.7021 0.5666 -0.3613 182TYR CD111330 4.112 6.030 4.808 0.3564 0.5023 0.2061 182TYR HD111331 4.142 6.127 4.844 1.3290 0.5326 -0.6517 182TYR CE111332 4.170 5.969 4.696 -0.3545 -0.3467 0.0432 182TYR HE111333 4.254 6.009 4.641 0.1756 -4.3948 -2.4582 182TYR CZ11334 4.114 5.854 4.649 -0.2308 -0.6356 0.0672 182TYR OH11335 4.158 5.792 4.532 0.4211 -0.2334 0.2326 182TYR HH11336 4.229 5.843 4.493 1.4566 -1.4484 0.4551 182TYR CD211337 3.951 5.851 4.822 0.4126 -0.1435 -0.0685 182TYR HD211338 3.890 5.782 4.879 -0.7613 -0.3461 -1.5119 182TYR CE211339 4.000 5.795 4.708 -0.0598 0.1353 -0.1026 182TYR HE211340 3.955 5.703 4.676 -0.0213 -0.0605 0.3887 182TYR C11341 3.974 5.809 5.153 -0.2710 0.2233 0.1690 182TYR O11342 4.064 5.724 5.149 0.0738 -0.6142 0.3824 183MET N11343 3.848 5.773 5.192 -0.1478 -0.0564 -0.7299 183MET HN11344 3.770 5.835 5.201 -0.6987 -0.4088 -2.6309 183MET CA11345 3.828 5.629 5.211 0.8003 0.1249 -0.0925 183MET HA11346 3.911 5.588 5.266 0.8543 0.1757 -0.1354 183MET CB11347 3.696 5.603 5.292 -0.0567 0.5739 0.4442 183MET HB111348 3.679 5.497 5.318 -4.0975 1.0932 0.4789 183MET HB211349 3.607 5.638 5.235 -0.6195 0.6846 1.3894 183MET CG11350 3.690 5.686 5.427 -0.3303 0.1383 0.1710 183MET HG111351 3.593 5.657 5.473 2.0437 -5.1825 2.5888 183MET HG211352 3.697 5.795 5.405 1.9466 -0.3983 -2.3100 183MET SD11353 3.821 5.643 5.541 0.1877 0.2490 -0.5188 183MET CE11354 3.715 5.549 5.647 -0.4156 -0.2222 0.6911 183MET HE111355 3.781 5.497 5.720 0.9523 1.8809 1.0129 183MET HE211356 3.660 5.471 5.588 0.7080 -1.2812 1.0113 183MET HE311357 3.652 5.623 5.700 -1.5338 -0.2316 -0.5766 183MET C11358 3.821 5.546 5.084 0.0554 -0.0194 -0.0791 183MET O11359 3.756 5.593 4.988 0.3194 0.5182 -0.0635 184ASP N11360 3.875 5.424 5.082 0.1973 -0.1576 -1.1097 184ASP HN11361 3.938 5.396 5.153 -2.0714 1.0564 1.5639 184ASP CA11362 3.841 5.323 4.981 -0.1904 0.1444 0.0354 184ASP HA11363 3.786 5.368 4.900 0.0528 -0.4346 -0.4580 184ASP CB11364 3.973 5.273 4.919 -0.0638 0.2991 0.2966 184ASP HB111365 4.038 5.217 4.989 0.3966 -1.5575 -1.4836 184ASP HB211366 4.032 5.362 4.889 0.8108 -0.7832 -1.3779 184ASP CG11367 3.951 5.184 4.792 0.0322 0.1681 0.1140 184ASP OD111368 4.049 5.123 4.760 0.0107 0.3040 0.3100 184ASP OD211369 3.840 5.189 4.735 -0.3376 -0.1844 0.1987 184ASP C11370 3.751 5.211 5.037 0.2596 -0.7146 -0.4528 184ASP O11371 3.792 5.145 5.134 0.0242 -0.0502 -0.4999 185TYR N11372 3.634 5.183 4.970 0.2334 -0.0686 0.3767 185TYR HN11373 3.608 5.236 4.889 1.6588 1.2955 0.7619 185TYR CA11374 3.549 5.075 5.008 0.1414 0.0609 0.2463 185TYR HA11375 3.592 5.021 5.091 -1.3221 -0.8934 0.4246 185TYR CB11376 3.402 5.105 5.053 0.3575 -0.2758 0.1379 185TYR HB111377 3.338 5.019 5.082 1.0276 0.0481 2.8882 185TYR HB211378 3.339 5.146 4.971 -1.6875 -0.3977 1.5776 185TYR CG11379 3.399 5.211 5.168 -0.7624 0.4683 0.6287 185TYR CD111380 3.366 5.172 5.299 -0.4041 0.1560 0.1972 185TYR HD111381 3.348 5.067 5.316 0.7284 0.1405 1.4452 185TYR CE111382 3.383 5.273 5.397 -0.5531 -0.0467 -0.3872 185TYR HE111383 3.364 5.244 5.499 0.1506 0.1318 -0.2006 185TYR CZ11384 3.403 5.402 5.360 0.4148 0.4565 -0.2337 185TYR OH11385 3.387 5.495 5.461 0.3027 0.2573 0.0586 185TYR HH11386 3.380 5.580 5.417 -0.8783 0.5365 0.7353 185TYR CD211387 3.422 5.347 5.131 -0.4360 0.4972 0.5711 185TYR HD211388 3.437 5.376 5.028 1.7412 -1.2360 0.3202 185TYR CE211389 3.421 5.443 5.231 0.4525 0.5523 0.1091 185TYR HE211390 3.424 5.546 5.201 -1.6467 0.4278 -0.6446 185TYR C11391 3.555 4.971 4.898 0.0877 0.3488 0.3134 185TYR O11392 3.487 4.873 4.908 0.5655 -0.1141 -0.0448 186SER N11393 3.636 4.984 4.793 0.0597 -0.8280 1.1587 186SER HN11394 3.685 5.070 4.782 -1.0972 -0.4583 -2.9117 186SER CA11395 3.652 4.892 4.675 0.4772 -0.3801 -0.4248 186SER HA11396 3.577 4.918 4.601 0.2951 -0.8103 -0.3936 186SER CB11397 3.780 4.921 4.590 -0.0511 0.9314 0.6907 186SER HB111398 3.807 4.842 4.517 0.5503 -0.4042 2.3091 186SER HB211399 3.869 4.914 4.656 -0.0758 -1.9955 0.5080 186SER OG11400 3.769 5.051 4.513 -0.2827 0.5389 -0.1337 186SER HG111401 3.786 5.113 4.584 0.6743 1.5521 -1.2148 186SER C11402 3.650 4.739 4.708 0.0246 0.3240 -0.5749 186SER O11403 3.582 4.654 4.644 -0.1183 0.4952 -0.5741 187MET N11404 3.720 4.698 4.810 0.0836 -0.7226 -0.2247 187MET HN11405 3.784 4.760 4.854 -0.4856 0.3042 -0.8172 187MET CA11406 3.730 4.566 4.872 0.0845 -0.0824 0.0118 187MET HA11407 3.775 4.500 4.799 1.2955 2.8878 -2.1008 187MET CB11408 3.825 4.571 4.996 -0.0171 -0.3969 0.0078 187MET HB111409 3.921 4.593 4.945 0.5998 1.2401 1.7767 187MET HB211410 3.833 4.473 5.048 2.3709 -0.3306 -0.1506 187MET CG11411 3.803 4.682 5.106 0.0213 0.5158 0.3826 187MET HG111412 3.693 4.686 5.124 -0.1954 -0.5665 -0.6037 187MET HG211413 3.842 4.778 5.066 0.8177 1.2560 2.7790 187MET SD11414 3.896 4.652 5.255 0.1538 0.1459 0.1149 187MET CE11415 3.801 4.525 5.345 0.6821 0.6684 0.2910 187MET HE111416 3.695 4.557 5.357 0.6276 1.0621 -1.0866 187MET HE211417 3.850 4.516 5.444 0.1630 -0.1006 0.4862 187MET HE311418 3.806 4.426 5.294 1.4322 0.5803 0.5274 187MET C11419 3.597 4.509 4.917 -0.2228 0.2116 -0.1933 187MET O11420 3.569 4.396 4.890 0.8725 -0.6142 -0.8240 188VAL N11421 3.502 4.588 4.972 -1.0326 -0.0229 -0.1386 188VAL HN11422 3.529 4.683 4.990 -1.3773 -0.3203 2.2620 188VAL CA11423 3.363 4.544 5.006 -0.5608 -0.1946 -0.1981 188VAL HA11424 3.352 4.436 5.006 -0.7473 -0.1738 -0.6093 188VAL CB11425 3.327 4.578 5.150 0.3976 -0.0976 0.0592 188VAL HB11426 3.218 4.566 5.170 0.4129 2.0093 1.7157 188VAL CG111427 3.402 4.478 5.234 -0.4013 -0.7528 0.5022 188VAL HG1111428 3.385 4.502 5.341 -0.7292 0.9675 0.0918 188VAL HG1211429 3.511 4.497 5.228 -0.9097 2.4577 -0.6043 188VAL HG1311430 3.369 4.373 5.217 -2.4053 0.0258 -0.8698 188VAL CG211431 3.357 4.723 5.186 0.2326 0.0318 -1.0812 188VAL HG2111432 3.465 4.739 5.204 0.4435 -1.3094 -1.0892 188VAL HG2211433 3.298 4.743 5.278 0.0446 -0.0152 -1.1907 188VAL HG2311434 3.307 4.787 5.110 -1.8038 -0.7459 -0.4769 188VAL C11435 3.258 4.597 4.908 0.0664 0.2886 -1.1040 188VAL O11436 3.139 4.562 4.921 -0.0720 -0.2266 0.1939 189ALA N11437 3.294 4.684 4.807 0.3793 -0.0535 -0.5675 189ALA HN11438 3.387 4.708 4.781 0.2189 -0.5759 -1.6827 189ALA CA11439 3.201 4.729 4.711 -0.0428 0.8687 0.0347 189ALA HA11440 3.103 4.737 4.757 0.0897 1.8509 0.1696 189ALA CB11441 3.235 4.870 4.665 -0.4017 -0.3767 0.1886 189ALA HB111442 3.332 4.887 4.613 -0.0031 3.6295 1.8739 189ALA HB211443 3.223 4.944 4.747 -1.6967 -0.8470 0.4396 189ALA HB311444 3.153 4.891 4.594 1.5453 0.5317 -1.9500 189ALA C11445 3.194 4.640 4.592 0.7925 -0.2256 0.7977 189ALA O11446 3.284 4.562 4.565 0.1480 -0.1310 -0.4130 190THR N11447 3.074 4.640 4.518 -0.2996 -0.3322 0.0794 190THR HN11448 3.011 4.715 4.537 1.9211 1.1587 2.0895 190THR CA11449 3.041 4.557 4.402 0.7059 -0.4414 -0.4244 190THR HA11450 3.120 4.497 4.358 0.3801 -0.5027 -0.9259 190THR CB11451 2.921 4.467 4.413 0.3427 -0.4325 0.1488 190THR HB11452 2.824 4.521 4.424 0.5590 0.3366 -1.4387 190THR OG111453 2.953 4.368 4.515 0.3895 -0.0744 0.1949 190THR HG111454 2.957 4.427 4.591 -0.9065 1.5571 -0.9512 190THR CG211455 2.908 4.394 4.278 0.5144 0.6176 -0.1918 190THR HG2111456 2.999 4.332 4.262 0.1952 -0.1705 0.9375 190THR HG2211457 2.894 4.456 4.187 0.1725 0.0334 -0.5413 190THR HG2311458 2.822 4.326 4.290 -0.7888 2.0174 -1.2803 190THR C11459 3.001 4.670 4.309 -0.1657 0.9152 0.0006 190THR O11460 2.904 4.741 4.334 0.5453 0.1933 -0.1286 191VAL N11461 3.081 4.695 4.207 -0.0229 0.2007 0.0098 191VAL HN11462 3.162 4.637 4.196 -0.6872 -0.5962 -0.8137 191VAL CA11463 3.060 4.808 4.112 -0.3918 -0.2713 0.3733 191VAL HA11464 3.155 4.836 4.069 0.0636 0.3107 1.7025 191VAL CB11465 2.987 4.751 3.991 -0.0898 -0.3898 -0.2452 191VAL HB11466 2.877 4.738 4.003 0.1534 -2.1113 0.3225 191VAL CG111467 3.008 4.838 3.866 -0.2848 0.0577 0.7888 191VAL HG1111468 2.990 4.795 3.765 -2.5443 1.8575 0.3647 191VAL HG1211469 3.111 4.879 3.865 -0.2545 0.0553 1.8809 191VAL HG1311470 2.942 4.927 3.873 0.5356 0.6877 0.6644 191VAL CG211471 3.044 4.612 3.953 -0.3641 -0.2755 0.5703 191VAL HG2111472 3.156 4.614 3.951 -0.3479 0.9473 1.7506 191VAL HG2211473 3.015 4.578 3.851 1.2874 -0.7983 0.2294 191VAL HG2311474 3.009 4.531 4.020 -1.0210 1.2265 2.1071 191VAL C11475 2.989 4.937 4.159 0.2890 -0.5722 0.3491 191VAL O11476 2.877 4.965 4.121 0.5370 0.2483 0.3468 192SER N11477 3.056 5.020 4.235 -0.5012 -0.6982 0.6180 192SER HN11478 3.145 4.994 4.271 0.4343 1.9124 0.4529 192SER CA11479 3.023 5.159 4.259 -0.3036 0.9726 0.3639 192SER HA11480 3.117 5.192 4.299 0.3216 -0.7020 0.3847 192SER CB11481 3.006 5.251 4.133 0.1521 -0.2494 0.5948 192SER HB111482 3.088 5.229 4.061 0.5147 -3.9959 1.9329 192SER HB211483 3.019 5.355 4.170 0.7758 0.0845 -0.5023 192SER OG11484 2.882 5.225 4.066 -1.0388 0.1590 0.1509 192SER HG111485 2.897 5.132 4.049 0.4808 0.4182 -0.0783 192SER C11486 2.928 5.192 4.369 0.1365 0.6805 -0.3920 192SER O11487 2.847 5.290 4.365 0.0816 -0.4113 0.4965 193SER N11488 2.927 5.106 4.470 0.1604 -0.6234 0.2093 193SER HN11489 2.979 5.021 4.467 -0.1511 -0.8107 -0.0803 193SER CA11490 2.835 5.105 4.580 -0.1434 -0.4641 0.7254 193SER HA11491 2.759 5.181 4.570 -0.8669 -1.4203 -2.2233 193SER CB11492 2.776 4.965 4.605 1.2470 -0.7595 0.2032 193SER HB111493 2.714 4.941 4.516 0.8518 -3.1485 1.0328 193SER HB211494 2.698 4.983 4.683 2.8854 1.4865 1.4049 193SER OG11495 2.874 4.865 4.628 0.2443 -0.6046 -0.2002 193SER HG111496 2.831 4.787 4.664 -1.1369 0.0783 -0.3108 193SER C11497 2.906 5.146 4.702 0.2192 -0.3209 0.3268 193SER O11498 2.852 5.128 4.808 0.4672 0.6576 0.3947 194GLU N11499 3.028 5.206 4.695 0.6805 -0.8870 0.0374 194GLU HN11500 3.078 5.212 4.609 0.1180 1.4483 -0.1910 194GLU CA11501 3.102 5.261 4.810 0.6897 -0.5877 -0.6887 194GLU HA11502 3.126 5.182 4.879 0.9925 -0.5644 -0.7633 194GLU CB11503 3.240 5.326 4.771 0.2593 0.1631 -0.1422 194GLU HB111504 3.288 5.370 4.862 -0.8723 0.7856 0.1741 194GLU HB211505 3.221 5.415 4.708 -1.1453 -0.5081 -0.7014 194GLU CG11506 3.334 5.230 4.706 0.0397 0.8229 0.1736 194GLU HG111507 3.309 5.187 4.607 1.7912 -3.0058 1.2131 194GLU HG211508 3.361 5.143 4.770 0.4076 -0.4574 -1.6533 194GLU CD11509 3.460 5.310 4.675 -1.1504 0.3197 0.0585 194GLU OE111510 3.525 5.378 4.762 0.3018 -0.1776 -0.2496 194GLU OE211511 3.496 5.299 4.556 -0.1334 0.3221 -0.2010 194GLU C11512 3.022 5.362 4.902 0.2074 0.1869 0.3210 194GLU O11513 3.020 5.360 5.026 0.1798 0.5343 -0.2531 195TRP N11514 2.936 5.448 4.843 -0.6204 -0.0534 0.3085 195TRP HN11515 2.925 5.452 4.744 -0.8860 2.4262 0.3796 195TRP CA11516 2.857 5.546 4.912 -0.2182 -0.1951 0.4027 195TRP HA11517 2.921 5.614 4.967 0.8876 0.1263 -1.2057 195TRP CB11518 2.767 5.626 4.813 -0.5185 -0.2200 -0.1244 195TRP HB111519 2.830 5.683 4.741 1.1186 0.1042 1.4829 195TRP HB211520 2.732 5.716 4.868 0.6206 -0.2564 0.6968 195TRP CG11521 2.654 5.558 4.746 -0.3288 -0.4535 -0.3257 195TRP CD111522 2.660 5.515 4.618 0.6441 0.3317 -0.6727 195TRP HD111523 2.738 5.551 4.553 0.5891 1.4656 -0.1269 195TRP NE111524 2.543 5.441 4.589 0.0277 0.6032 -0.2338 195TRP HE111525 2.509 5.410 4.502 2.1745 0.9031 -1.2457 195TRP CE211526 2.461 5.450 4.700 -0.1474 -0.1002 0.2227 195TRP CD211527 2.531 5.516 4.798 0.5030 -0.0476 -0.5999 195TRP CE311528 2.465 5.541 4.922 -0.8620 -0.5175 0.5163 195TRP HE311529 2.514 5.604 4.995 -0.9064 -0.1888 0.2644 195TRP CZ311530 2.336 5.490 4.941 -0.0981 -0.2148 -0.4244 195TRP HZ311531 2.277 5.528 5.024 0.5064 2.0167 -0.9440 195TRP CZ211532 2.337 5.385 4.725 -0.9148 -0.0162 -0.7366 195TRP HZ211533 2.287 5.333 4.644 0.0726 0.2441 -1.5442 195TRP CH211534 2.279 5.409 4.848 -0.4077 -0.4514 0.0619 195TRP HH211535 2.182 5.371 4.876 -0.6103 -0.4088 -0.5761 195TRP C11536 2.769 5.482 5.023 -0.4299 0.0307 -0.8200 195TRP O11537 2.748 5.541 5.133 -0.2030 0.0044 0.1260 196ALA N11538 2.715 5.364 5.001 0.0926 -0.2472 0.0019 196ALA HN11539 2.725 5.320 4.912 -1.2677 2.5985 -1.6885 196ALA CA11540 2.638 5.289 5.101 -0.5190 0.2268 0.5399 196ALA HA11541 2.556 5.346 5.142 -1.1489 0.0252 -0.4143 196ALA CB11542 2.579 5.170 5.024 -0.4263 -0.3701 -0.0604 196ALA HB111543 2.511 5.110 5.088 0.4494 -1.8743 -0.5038 196ALA HB211544 2.650 5.092 4.989 -0.7151 -0.7858 0.2702 196ALA HB311545 2.513 5.218 4.948 -0.9169 2.3533 1.9358 196ALA C11546 2.723 5.250 5.215 0.4186 0.2227 0.6092 196ALA O11547 2.671 5.255 5.329 -0.6212 0.1211 -0.0492 197TRP N11548 2.843 5.200 5.190 -0.5415 0.1590 0.5435 197TRP HN11549 2.873 5.191 5.096 0.5773 0.3766 0.8670 197TRP CA11550 2.948 5.146 5.280 0.4760 -0.3173 0.4761 197TRP HA11551 2.892 5.081 5.347 -1.4409 -1.8441 -2.3674 197TRP CB11552 3.060 5.066 5.206 -0.5224 0.0655 0.7356 197TRP HB111553 3.141 5.052 5.281 -1.3026 -1.4285 1.3383 197TRP HB211554 3.089 5.134 5.123 -0.2367 -1.6259 -0.5933 197TRP CG11555 3.032 4.929 5.150 -0.5532 -0.2416 -0.6207 197TRP CD111556 2.999 4.894 5.020 1.1966 0.4873 -0.3847 197TRP HD111557 3.007 4.970 4.945 -2.2251 0.9855 -0.4114 197TRP NE111558 2.965 4.760 5.019 -0.0705 -0.4425 0.6464 197TRP HE111559 2.933 4.697 4.952 1.1813 -0.8344 0.3971 197TRP CE211560 2.980 4.708 5.150 0.4320 0.2245 -0.4164 197TRP CD211561 3.010 4.812 5.235 0.4876 0.4179 -0.0042 197TRP CE311562 3.012 4.787 5.374 -0.0472 0.4650 0.7172 197TRP HE311563 3.042 4.867 5.441 2.7019 -0.8026 1.1370 197TRP CZ311564 2.996 4.652 5.424 0.1482 0.1234 -0.7181 197TRP HZ311565 3.010 4.624 5.527 0.6594 -2.3103 -1.3753 197TRP CZ211566 2.942 4.581 5.204 0.3456 -0.3138 0.4225 197TRP HZ211567 2.901 4.512 5.132 1.0581 -1.1251 0.7761 197TRP CH211568 2.959 4.551 5.341 0.2241 -1.0885 1.6122 197TRP HH211569 2.936 4.451 5.375 0.2651 -0.9435 2.0717 197TRP C11570 3.002 5.258 5.364 -0.4081 -0.4699 -0.4332 197TRP O11571 3.013 5.253 5.486 -0.7305 0.3400 0.2432 198GLU N11572 3.027 5.376 5.302 0.7831 -0.3077 0.3631 198GLU HN11573 3.008 5.385 5.205 0.7582 -2.8442 0.0584 198GLU CA11574 3.056 5.499 5.365 0.6785 -0.8679 0.3792 198GLU HA11575 3.151 5.481 5.415 1.0967 -1.0833 -0.4697 198GLU CB11576 3.082 5.607 5.259 0.1155 0.0983 -0.2371 198GLU HB111577 3.005 5.600 5.179 0.3536 -3.7686 -0.3181 198GLU HB211578 3.178 5.578 5.209 0.5091 -1.0313 1.1172 198GLU CG11579 3.106 5.749 5.311 0.1006 -0.1246 -0.0084 198GLU HG111580 3.019 5.792 5.365 -0.0075 -1.6133 1.0866 198GLU HG211581 3.119 5.816 5.224 0.9638 0.7982 0.8054 198GLU CD11582 3.224 5.776 5.395 0.1420 0.2192 0.8439 198GLU OE111583 3.209 5.821 5.508 -0.6070 -0.0872 -0.3102 198GLU OE211584 3.337 5.753 5.339 0.2376 -0.2913 -0.1119 198GLU C11585 2.957 5.547 5.467 -0.2666 -0.2069 0.1146 198GLU O11586 2.993 5.568 5.586 0.6228 -0.1932 0.2122 199VAL N11587 2.823 5.552 5.427 -1.0243 0.2010 -0.2419 199VAL HN11588 2.789 5.531 5.336 -2.3103 -1.6303 0.5889 199VAL CA11589 2.721 5.583 5.527 0.0006 0.1709 -0.0792 199VAL HA11590 2.746 5.676 5.577 -1.4536 0.2956 0.4755 199VAL CB11591 2.598 5.598 5.444 0.3184 -0.3075 -0.3800 199VAL HB11592 2.585 5.512 5.374 0.7836 -1.0527 0.4282 199VAL CG111593 2.463 5.591 5.528 -0.0442 -0.8132 0.0335 199VAL HG1111594 2.383 5.593 5.451 0.4755 0.5611 -0.5016 199VAL HG1211595 2.449 5.683 5.588 3.3042 0.0891 -0.3515 199VAL HG1311596 2.441 5.497 5.582 -0.3134 -0.2023 0.9992 199VAL CG211597 2.616 5.722 5.353 0.3712 -0.6662 -0.1960 199VAL HG2111598 2.703 5.717 5.285 0.3615 -0.2365 -0.2400 199VAL HG2211599 2.628 5.815 5.412 -0.9373 -1.1306 0.8653 199VAL HG2311600 2.525 5.728 5.288 -1.1084 -3.0359 1.4517 199VAL C11601 2.705 5.472 5.625 -0.1703 0.0335 -0.8166 199VAL O11602 2.680 5.499 5.742 -0.1351 -0.0112 0.4695 200GLY N11603 2.715 5.346 5.587 -0.1214 -0.4980 -0.1536 200GLY HN11604 2.732 5.339 5.489 0.7266 1.6050 -0.1971 200GLY CA11605 2.702 5.229 5.670 0.1671 -0.2992 0.2383 200GLY HA111606 2.714 5.141 5.609 0.6617 0.8890 -1.4543 200GLY HA211607 2.605 5.241 5.716 0.0396 1.0688 -0.3255 200GLY C11608 2.795 5.231 5.784 0.3756 0.2081 0.7258 200GLY O11609 2.756 5.214 5.901 0.3583 -0.2179 0.4353 201LEU N11610 2.921 5.270 5.756 0.3838 -0.6806 -0.1537 201LEU HN11611 2.953 5.291 5.664 0.6987 1.0302 0.3175 201LEU CA11612 3.020 5.303 5.859 1.0151 -0.0547 0.1686 201LEU HA11613 3.025 5.220 5.928 -3.8305 -1.2919 -0.5833 201LEU CB11614 3.164 5.322 5.788 -0.1838 -0.0509 -0.3307 201LEU HB111615 3.157 5.398 5.708 1.7570 0.2955 -0.2282 201LEU HB211616 3.191 5.231 5.731 2.3371 0.7431 -0.5350 201LEU CG11617 3.279 5.348 5.888 0.4692 -0.1127 0.4640 201LEU HG11618 3.258 5.441 5.945 -2.3340 -0.2396 -0.2341 201LEU CD111619 3.299 5.239 5.989 0.2515 0.1228 0.4667 201LEU HD1111620 3.304 5.141 5.937 -0.5247 0.3699 -0.1016 201LEU HD1211621 3.207 5.242 6.051 0.1456 -0.1371 0.3217 201LEU HD1311622 3.380 5.259 6.062 -0.6636 1.6681 1.1165 201LEU CD211623 3.408 5.360 5.812 -0.2797 -0.7769 0.6543 201LEU HD2111624 3.496 5.365 5.880 -1.1266 -0.0639 1.7394 201LEU HD2211625 3.406 5.445 5.741 0.1119 -1.0803 0.2742 201LEU HD2311626 3.426 5.269 5.751 2.3824 -0.8417 1.3861 201LEU C11627 2.985 5.420 5.947 0.2467 0.2091 -0.5186 201LEU O11628 2.990 5.411 6.071 0.1236 0.5144 -0.6496 202GLY N11629 2.949 5.539 5.895 0.1737 0.6169 0.2350 202GLY HN11630 2.952 5.544 5.795 1.7333 -0.7069 0.1614 202GLY CA11631 2.897 5.650 5.974 0.6708 0.7060 0.5937 202GLY HA111632 2.850 5.717 5.902 0.8295 0.9589 0.7237 202GLY HA211633 2.972 5.700 6.033 0.1954 0.3129 1.5580 202GLY C11634 2.785 5.622 6.070 -0.5121 0.3763 -0.2534 202GLY O11635 2.797 5.669 6.185 -0.1744 0.0449 0.0436 203VAL N11636 2.688 5.542 6.025 0.7008 -0.4055 -0.3340 203VAL HN11637 2.686 5.532 5.926 -1.8071 0.2468 -0.4269 203VAL CA11638 2.574 5.483 6.098 -0.6451 -0.3625 -0.5037 203VAL HA11639 2.536 5.570 6.150 3.3669 1.3875 -0.1261 203VAL CB11640 2.468 5.422 6.013 -0.2671 0.2530 0.5113 203VAL HB11641 2.502 5.347 5.938 -0.0000 1.0711 -0.2093 203VAL CG111642 2.351 5.364 6.096 -0.7081 -0.3114 0.4292 203VAL HG1111643 2.323 5.436 6.176 -0.9835 -0.8751 0.8507 203VAL HG1211644 2.374 5.273 6.155 1.6557 0.8122 1.3700 203VAL HG1311645 2.265 5.336 6.032 -0.3265 -3.7296 1.2016 203VAL CG211646 2.410 5.538 5.935 -0.4182 -0.7908 0.0437 203VAL HG2111647 2.356 5.615 5.994 0.9658 1.0823 -0.9941 203VAL HG2211648 2.320 5.498 5.883 -0.4886 -0.2413 -0.2762 203VAL HG2311649 2.478 5.586 5.861 -0.6981 2.5835 1.7568 203VAL C11650 2.626 5.385 6.204 -0.6948 -0.2468 0.2821 203VAL O11651 2.617 5.411 6.328 0.5924 0.8434 -0.1437 204SER N11652 2.706 5.288 6.159 -0.3158 0.3859 0.0730 204SER HN11653 2.724 5.265 6.064 1.6019 -2.6047 1.0279 204SER CA11654 2.776 5.182 6.240 -0.9870 -0.4433 0.0044 204SER HA11655 2.706 5.114 6.288 -0.7098 -1.7013 -1.3149 204SER CB11656 2.865 5.081 6.162 -0.0577 -0.6129 0.3335 204SER HB111657 2.922 5.014 6.230 -0.3037 0.1216 1.2785 204SER HB211658 2.938 5.139 6.102 0.7237 -0.7307 1.1556 204SER OG11659 2.787 4.996 6.078 -0.2842 0.1543 0.2338 204SER HG111660 2.734 5.046 6.015 1.0225 -0.9779 -1.8919 204SER C11661 2.863 5.242 6.352 0.1454 0.4408 -0.2416 204SER O11662 2.855 5.202 6.464 0.3076 0.4579 -0.1250 205SER N11663 2.949 5.347 6.322 -0.0121 0.6455 0.3701 205SER HN11664 2.966 5.374 6.227 -0.9700 1.1099 0.3231 205SER CA11665 3.031 5.403 6.427 -0.6148 -0.5285 -0.1121 205SER HA11666 3.067 5.325 6.494 -1.0482 -0.6910 -0.0667 205SER CB11667 3.152 5.480 6.354 -0.0953 0.4248 0.0232 205SER HB111668 3.216 5.405 6.304 -0.3899 0.4652 -0.4157 205SER HB211669 3.214 5.528 6.433 -0.6295 -0.6465 1.1223 205SER OG11670 3.100 5.577 6.261 0.2632 -0.0329 0.0347 205SER HG111671 3.039 5.530 6.203 0.2020 0.1849 -0.0791 205SER C11672 2.944 5.497 6.524 -0.8547 0.3766 0.1053 205SER O11673 2.971 5.499 6.646 0.2594 -0.8150 1.1261 206THR N11674 2.837 5.558 6.474 0.2841 -0.0934 0.5828 206THR HN11675 2.810 5.553 6.379 -2.0957 0.2217 1.1751 206THR CA11676 2.748 5.649 6.551 0.0007 -0.1041 -0.1532 206THR HA11677 2.807 5.704 6.623 1.1654 -0.9622 -0.4164 206THR CB11678 2.661 5.739 6.467 -0.1681 -0.4613 0.0350 206THR HB11679 2.591 5.678 6.405 -0.2073 0.2930 -0.6897 206THR OG111680 2.742 5.828 6.385 0.2512 0.2700 -0.0522 206THR HG111681 2.788 5.769 6.325 1.8890 -0.7915 2.0957 206THR CG211682 2.575 5.831 6.558 -0.0942 -0.6224 -0.2091 206THR HG2111683 2.641 5.884 6.630 -1.0577 -2.0827 1.8651 206THR HG2211684 2.503 5.771 6.617 -0.3406 0.1166 0.2610 206THR HG2311685 2.525 5.910 6.497 2.9972 1.4865 -0.2338 206THR C11686 2.662 5.561 6.642 -0.6163 -0.2695 -0.0708 206THR O11687 2.635 5.605 6.754 -0.3124 0.1850 -0.1521 207THR N11688 2.638 5.434 6.602 0.1408 0.3513 0.2551 207THR HN11689 2.677 5.422 6.511 1.9573 1.1426 0.8722 207THR CA11690 2.567 5.332 6.677 0.3685 -0.3104 0.1994 207THR HA11691 2.479 5.386 6.710 0.8133 0.7781 -0.3543 207THR CB11692 2.543 5.198 6.598 0.1933 0.1469 -0.5592 207THR HB11693 2.640 5.146 6.583 -0.8380 -1.5552 -1.5918 207THR OG111694 2.489 5.221 6.471 0.1971 -0.5407 -0.7072 207THR HG111695 2.550 5.281 6.427 0.4847 -1.2066 -1.2226 207THR CG211696 2.450 5.098 6.670 0.2682 -0.5455 0.2672 207THR HG2111697 2.426 5.013 6.602 -2.6046 1.7032 -1.7742 207THR HG2211698 2.353 5.147 6.693 1.0225 0.1355 2.0971 207THR HG2311699 2.486 5.057 6.767 -2.0694 -2.1293 0.5469 207THR C11700 2.637 5.295 6.798 0.5527 0.1823 0.4949 207THR O11701 2.571 5.273 6.899 0.3338 -0.2723 0.1033 208VAL N11702 2.769 5.291 6.800 -0.5795 0.5103 0.1620 208VAL HN11703 2.818 5.310 6.715 -1.7116 -1.2974 -0.9381 208VAL CA11704 2.855 5.245 6.914 0.2684 0.2890 0.1277 208VAL HA11705 2.794 5.206 6.995 0.3664 0.5400 0.3241 208VAL CB11706 2.943 5.132 6.873 0.1647 -0.5055 0.1846 208VAL HB11707 3.023 5.111 6.948 -0.3879 -0.0999 0.8926 208VAL CG111708 2.862 5.004 6.845 -0.3520 0.5812 0.5689 208VAL HG1111709 2.795 5.018 6.757 0.2348 0.3263 0.0774 208VAL HG1211710 2.796 4.978 6.931 0.8169 -2.1824 0.7424 208VAL HG1311711 2.928 4.915 6.837 -1.0528 0.0527 0.5510 208VAL CG211712 3.017 5.166 6.741 0.1553 -0.5169 0.2029 208VAL HG2111713 2.939 5.149 6.663 -0.5605 -0.4754 0.8971 208VAL HG2211714 3.109 5.107 6.721 0.9541 0.2870 1.4251 208VAL HG2311715 3.049 5.272 6.746 -1.9617 0.4469 -3.1525 208VAL C11716 2.939 5.358 6.973 0.0717 0.1946 -0.3968 208VAL O11717 3.013 5.341 7.067 -0.0142 0.5819 -0.9316 209GLY N11718 2.928 5.477 6.923 -0.1208 0.5732 0.4054 209GLY HN11719 2.890 5.491 6.831 1.1845 1.0182 -0.0963 209GLY CA11720 3.011 5.588 6.969 0.3463 0.2695 -0.4164 209GLY HA111721 3.062 5.627 6.882 1.1295 -0.7166 -0.4152 209GLY HA211722 3.086 5.557 7.039 1.0996 2.6181 -0.0922 209GLY C11723 2.934 5.699 7.036 0.1946 0.4262 -0.0181 209GLY O11724 2.987 5.802 7.087 -0.5096 0.1801 0.0293 210PHE N11725 2.802 5.688 7.010 0.1705 -0.2186 -0.2835 210PHE HN11726 2.762 5.616 6.955 -1.6688 0.1491 0.4949 210PHE CA11727 2.702 5.777 7.051 0.4435 0.2636 0.5057 210PHE HA11728 2.745 5.831 7.134 2.9434 0.1823 -0.6623 210PHE CB11729 2.675 5.887 6.940 0.6332 0.6427 -0.8527 210PHE HB111730 2.644 5.833 6.848 -0.0306 -1.1757 0.3690 210PHE HB211731 2.772 5.939 6.926 1.9329 -1.2153 0.6361 210PHE CG11732 2.552 5.977 6.988 -0.0941 0.0701 0.3738 210PHE CD111733 2.422 5.974 6.935 0.0479 -0.4544 -0.5323 210PHE HD111734 2.389 5.910 6.855 1.0249 -0.4137 -0.9698 210PHE CE111735 2.329 6.072 6.985 -0.3355 0.2092 0.3915 210PHE HE111736 2.228 6.069 6.948 0.3884 -1.3784 -1.7036 210PHE CZ11737 2.377 6.164 7.077 0.7316 0.3327 -1.0239 210PHE HZ11738 2.307 6.241 7.107 -0.1680 0.2142 -2.6795 210PHE CD211739 2.591 6.078 7.072 0.2623 -0.9687 0.4421 210PHE HD211740 2.696 6.078 7.095 0.3832 -1.4211 -0.1144 210PHE CE211741 2.497 6.170 7.128 0.3401 -0.2847 -0.4722 210PHE HE211742 2.532 6.252 7.190 1.3211 0.3299 -1.8008 210PHE C11743 2.586 5.709 7.108 0.1863 -0.2166 -0.6923 210PHE O11744 2.581 5.701 7.233 -0.2297 -0.9552 -0.6046 211VAL N11745 2.501 5.648 7.022 0.8166 0.1183 -0.0261 211VAL HN11746 2.515 5.637 6.924 1.4788 -0.2716 0.1060 211VAL CA11747 2.380 5.581 7.061 0.8865 -0.4620 0.5341 211VAL HA11748 2.307 5.657 7.086 0.7337 -0.5086 0.2294 211VAL CB11749 2.314 5.504 6.942 -0.4188 -0.5347 -0.1872 211VAL HB11750 2.387 5.431 6.901 -0.3523 -1.2579 1.1694 211VAL CG111751 2.200 5.408 6.995 0.0306 -0.4601 -0.9081 211VAL HG1111752 2.122 5.456 7.057 1.1346 -0.3780 0.4781 211VAL HG1211753 2.243 5.319 7.045 -0.3897 -0.3853 -0.4081 211VAL HG1311754 2.134 5.383 6.909 -1.0251 -0.3174 -0.1582 211VAL CG211755 2.288 5.599 6.820 -0.4464 -0.4208 -0.1467 211VAL HG2111756 2.227 5.544 6.744 -0.4504 -1.7352 0.7600 211VAL HG2211757 2.379 5.634 6.768 -0.9845 0.1070 -0.7439 211VAL HG2311758 2.215 5.681 6.836 -1.1595 -0.9281 -0.6926 211VAL C11759 2.387 5.496 7.191 0.5655 0.1079 0.1575 211VAL O11760 2.325 5.521 7.295 -0.4926 -0.2862 0.0976 212VAL N11761 2.463 5.382 7.182 -0.1387 0.5221 -0.1565 212VAL HN11762 2.513 5.357 7.099 0.6025 0.4594 0.2992 212VAL CA11763 2.479 5.294 7.298 0.1718 -0.3298 -0.4230 212VAL HA11764 2.379 5.267 7.329 0.0605 0.9930 0.4043 212VAL CB11765 2.541 5.167 7.270 0.1594 -0.1729 0.2986 212VAL HB11766 2.641 5.178 7.223 -0.5893 0.5876 -1.1996 212VAL CG111767 2.566 5.079 7.399 0.7267 -0.1236 0.2028 212VAL HG1111768 2.635 5.128 7.471 -3.0555 0.7837 3.5576 212VAL HG1211769 2.602 4.974 7.385 -1.1125 -1.0384 1.8017 212VAL HG1311770 2.469 5.064 7.450 -0.6370 -0.3100 -2.2699 212VAL CG211771 2.449 5.093 7.172 0.0585 -0.7815 0.0823 212VAL HG2111772 2.342 5.082 7.203 0.0364 -0.1998 0.2143 212VAL HG2211773 2.493 4.993 7.149 -0.1203 -0.3050 -2.6352 212VAL HG2311774 2.452 5.142 7.073 1.6789 0.3591 0.6740 212VAL C11775 2.541 5.368 7.417 -0.0120 -0.1767 -0.0401 212VAL O11776 2.490 5.348 7.526 0.1842 0.1831 -0.6216 213PRO N11777 2.648 5.448 7.421 -0.9833 -0.1310 0.2818 213PRO CD11778 2.753 5.440 7.320 0.1581 -1.2647 -0.4047 213PRO HD111779 2.722 5.443 7.213 0.8434 1.9188 -0.6018 213PRO HD211780 2.803 5.343 7.339 0.8099 -0.5685 1.6928 213PRO CA11781 2.694 5.503 7.549 -0.4233 0.0116 0.1181 213PRO HA11782 2.699 5.427 7.626 0.7823 1.8479 1.9420 213PRO CB11783 2.831 5.564 7.510 -0.1317 -0.2822 0.2941 213PRO HB111784 2.914 5.507 7.556 -1.4919 -1.4069 1.4467 213PRO HB211785 2.845 5.668 7.545 1.9788 -0.3039 -0.3569 213PRO CG11786 2.839 5.561 7.359 -0.5398 0.0486 -0.6473 213PRO HG111787 2.798 5.654 7.314 -0.5771 0.1235 -0.4598 213PRO HG211788 2.939 5.551 7.312 -0.4857 0.3349 -0.5947 213PRO C11789 2.599 5.612 7.602 -0.2179 -0.2028 0.0403 213PRO O11790 2.600 5.632 7.722 -0.4035 -0.6120 -0.4279 214PHE N11791 2.525 5.686 7.510 -0.6911 0.0334 -0.4350 214PHE HN11792 2.528 5.663 7.413 -0.1724 -0.3168 -0.3419 214PHE CA11793 2.419 5.780 7.545 -0.5982 0.1440 -0.4670 214PHE HA11794 2.459 5.856 7.610 -1.3612 -0.3572 0.6218 214PHE CB11795 2.371 5.857 7.413 -0.1382 0.1684 0.4882 214PHE HB111796 2.353 5.784 7.332 0.2956 1.5061 -0.8740 214PHE HB211797 2.461 5.910 7.374 -1.6362 1.0931 -1.9811 214PHE CG11798 2.245 5.942 7.412 0.0798 0.7972 0.2132 214PHE CD111799 2.124 5.878 7.419 -0.4297 0.1015 0.7637 214PHE HD111800 2.117 5.770 7.428 0.2139 -0.0223 -0.0783 214PHE CE111801 2.003 5.946 7.389 -0.4194 0.2295 -0.1977 214PHE HE111802 1.910 5.892 7.388 -1.6438 2.1354 1.3550 214PHE CZ11803 2.000 6.084 7.369 -0.2778 -0.2895 -0.2220 214PHE HZ11804 1.914 6.140 7.333 -0.4642 -1.6268 -2.0427 214PHE CD211805 2.251 6.078 7.379 0.8002 0.5901 -0.2087 214PHE HD211806 2.347 6.124 7.359 0.7313 0.4432 -0.8785 214PHE CE211807 2.125 6.149 7.367 -0.3095 -0.5953 -0.2281 214PHE HE211808 2.124 6.255 7.346 4.7439 -0.2049 0.3721 214PHE C11809 2.311 5.721 7.620 -0.1851 0.1346 0.4902 214PHE O11810 2.264 5.779 7.716 0.4155 0.0297 0.0513 215THR N11811 2.270 5.601 7.578 0.4849 0.8062 -0.1994 215THR HN11812 2.326 5.561 7.506 0.5378 0.1059 0.2253 215THR CA11813 2.182 5.521 7.651 0.4718 0.0409 -0.2572 215THR HA11814 2.097 5.587 7.659 0.4840 0.8284 -4.4411 215THR CB11815 2.139 5.399 7.574 -0.6980 0.0078 0.5970 215THR HB11816 2.219 5.325 7.552 0.7041 1.5768 0.2322 215THR OG111817 2.092 5.440 7.449 0.0423 -0.5984 -0.6141 215THR HG111818 2.160 5.476 7.393 1.1385 -0.9432 0.4566 215THR CG211819 2.022 5.331 7.645 0.3217 0.5425 -0.2413 215THR HG2111820 1.980 5.252 7.579 -0.6706 0.9955 -0.1748 215THR HG2211821 1.944 5.408 7.662 -2.5049 -2.1493 -0.1611 215THR HG2311822 2.047 5.291 7.745 0.0526 -0.1189 -0.4355 215THR C11823 2.230 5.477 7.789 -1.0453 -0.5860 -0.5726 215THR O11824 2.166 5.496 7.891 -0.1810 0.6487 0.8440 216ILE N11825 2.356 5.434 7.795 0.3366 0.2063 -0.0264 216ILE HN11826 2.424 5.430 7.722 -0.7632 1.5649 -1.1702 216ILE CA11827 2.419 5.399 7.921 0.5109 0.9430 -0.1247 216ILE HA11828 2.359 5.324 7.970 -2.6586 2.8362 -0.8280 216ILE CB11829 2.561 5.332 7.894 -0.1079 0.2647 -0.0968 216ILE HB11830 2.634 5.388 7.832 3.0429 -2.9011 0.3734 216ILE CG211831 2.630 5.298 8.032 0.5412 -0.2357 0.1644 216ILE HG2111832 2.719 5.236 8.010 -1.3264 -2.7138 -0.8480 216ILE HG2211833 2.560 5.239 8.094 -0.5823 0.1573 -0.7015 216ILE HG2311834 2.662 5.392 8.082 -2.1166 0.5633 0.5315 216ILE CG111835 2.537 5.200 7.822 -0.2522 -0.1811 0.5361 216ILE HG1111836 2.476 5.227 7.733 -1.9218 -0.1470 1.6587 216ILE HG1211837 2.487 5.129 7.890 -0.8377 -0.7137 -0.4264 216ILE CD11838 2.668 5.134 7.771 -0.4385 0.1331 -0.2657 216ILE HD111839 2.722 5.201 7.701 -1.1264 0.6759 -0.2901 216ILE HD211840 2.648 5.039 7.716 3.6963 -0.8167 -0.4846 216ILE HD311841 2.738 5.114 7.855 0.0842 -0.9083 -0.9340 216ILE C11842 2.435 5.512 8.021 -0.5465 -0.0749 -0.3545 216ILE O11843 2.398 5.509 8.142 0.2428 -0.4607 0.0202 217MET N11844 2.480 5.625 7.967 0.1389 -0.2880 0.5065 217MET HN11845 2.503 5.621 7.870 1.7690 1.6247 0.7343 217MET CA11846 2.505 5.744 8.047 0.1392 -0.1178 0.6549 217MET HA11847 2.565 5.718 8.133 2.3762 1.1261 -0.4276 217MET CB11848 2.573 5.860 7.973 0.2189 -0.3711 -0.1706 217MET HB111849 2.582 5.953 8.034 -0.6178 0.5297 -1.3668 217MET HB211850 2.529 5.877 7.873 -0.4314 -0.7658 0.0455 217MET CG11851 2.722 5.824 7.943 -0.5704 -0.3209 0.2605 217MET HG111852 2.728 5.741 7.869 0.6337 0.3416 -0.4145 217MET HG211853 2.760 5.781 8.038 1.7370 -0.5920 -0.7183 217MET SD11854 2.820 5.965 7.885 0.1653 -0.1618 0.1352 217MET CE11855 2.740 5.978 7.719 0.0408 -0.5898 -0.4470 217MET HE111856 2.798 6.040 7.647 -0.5624 -0.6642 -1.0068 217MET HE211857 2.634 6.009 7.730 0.0867 -0.5011 -0.2521 217MET HE311858 2.733 5.876 7.675 0.6229 -0.4042 -0.9876 217MET C11859 2.377 5.791 8.107 -0.4155 -0.2512 0.1142 217MET O11860 2.374 5.820 8.225 -0.4028 0.0571 -0.3439 218LEU N11861 2.267 5.799 8.028 -0.1197 -0.2906 -0.4374 218LEU HN11862 2.279 5.787 7.930 1.3572 -0.8713 -0.2190 218LEU CA11863 2.135 5.846 8.077 -1.2597 0.2579 0.2270 218LEU HA11864 2.151 5.945 8.118 0.7633 -0.0133 0.1691 218LEU CB11865 2.042 5.858 7.956 0.2675 0.2439 0.7572 218LEU HB111866 2.018 5.764 7.903 -1.3905 0.2056 1.5234 218LEU HB211867 2.084 5.924 7.877 0.2653 -1.2341 -0.5217 218LEU CG11868 1.904 5.912 7.997 -0.6257 -0.0064 0.0494 218LEU HG11869 1.867 5.821 8.049 -0.4645 -1.0517 -1.6222 218LEU CD111870 1.902 6.022 8.104 0.4476 0.4377 0.0854 218LEU HD1111871 1.795 6.048 8.116 0.2390 -0.0623 -0.6201 218LEU HD1211872 1.949 6.114 8.062 0.1173 -0.2382 -1.8493 218LEU HD1311873 1.947 5.999 8.203 -0.5683 -1.7869 0.1036 218LEU CD211874 1.810 5.944 7.887 0.3921 -0.3624 -0.6631 218LEU HD2111875 1.814 6.049 7.852 -2.0002 -0.1216 -0.4153 218LEU HD2211876 1.708 5.936 7.930 1.0611 -0.4371 0.9941 218LEU HD2311877 1.817 5.887 7.792 -2.0217 1.3063 -1.9375 218LEU C11878 2.076 5.751 8.180 -0.1766 -0.1115 -0.7020 218LEU O11879 2.031 5.784 8.289 -0.2727 -0.2178 0.1611 219THR N11880 2.082 5.619 8.151 -0.0760 -0.1426 0.7475 219THR HN11881 2.108 5.585 8.061 -1.2187 0.3570 0.2083 219THR CA11882 2.062 5.515 8.253 -0.3111 -0.4558 0.1574 219THR HA11883 1.956 5.522 8.269 -0.3499 -1.2431 0.2956 219THR CB11884 2.073 5.380 8.202 -0.0387 0.6564 0.3334 219THR HB11885 2.176 5.355 8.170 -1.2790 -1.7938 -2.2445 219THR OG111886 1.993 5.359 8.088 0.0884 0.0303 0.5231 219THR HG111887 2.021 5.415 8.015 -0.9505 1.7243 1.3732 219THR CG211888 2.015 5.284 8.307 0.1798 0.0828 0.2939 219THR HG2111889 1.916 5.316 8.348 -0.3111 0.4871 -1.1558 219THR HG2211890 2.085 5.277 8.393 1.4226 0.5887 -0.6400 219THR HG2311891 2.002 5.183 8.263 -0.9819 1.4893 -2.9368 219THR C11892 2.140 5.528 8.385 0.3871 -0.0494 0.3107 219THR O11893 2.073 5.528 8.485 -0.3427 0.8465 0.1992 220CYS N11894 2.269 5.533 8.388 0.0516 0.3463 0.0984 220CYS HN11895 2.317 5.541 8.301 0.2564 3.2332 0.3955 220CYS CA11896 2.346 5.534 8.504 0.6761 0.2463 -0.4266 220CYS HA11897 2.320 5.447 8.562 1.0428 -0.5709 -1.4525 220CYS CB11898 2.499 5.530 8.467 0.8889 0.0022 -0.2160 220CYS HB111899 2.566 5.551 8.553 0.1638 -0.1745 0.4079 220CYS HB211900 2.519 5.615 8.399 2.5653 0.3646 0.6779 220CYS SG11901 2.543 5.375 8.391 -0.1674 0.2566 -0.3894 220CYS HG111902 2.467 5.375 8.283 -0.3590 0.2953 -0.2530 220CYS C11903 2.319 5.661 8.590 -0.4281 0.1890 0.7997 220CYS O11904 2.304 5.650 8.712 -0.8952 0.2318 -0.3920 221TYR N11905 2.305 5.786 8.528 -0.5672 0.5949 0.3270 221TYR HN11906 2.312 5.790 8.429 -1.8431 -1.1868 0.1276 221TYR CA11907 2.258 5.901 8.598 0.6495 -0.6540 0.1078 221TYR HA11908 2.309 5.907 8.693 1.4158 1.5728 -0.3873 221TYR CB11909 2.278 6.031 8.522 0.5063 -0.0268 -0.0101 221TYR HB111910 2.221 6.114 8.568 -3.0010 -0.9143 -2.3328 221TYR HB211911 2.233 6.016 8.421 0.2119 -1.2883 0.2888 221TYR CG11912 2.429 6.058 8.509 0.3434 0.2589 -0.1446 221TYR CD111913 2.504 6.073 8.623 -0.2436 0.0555 0.3828 221TYR HD111914 2.455 6.089 8.718 -1.3171 2.3496 -0.4877 221TYR CE111915 2.641 6.086 8.618 0.2604 -0.3615 0.3704 221TYR HE111916 2.697 6.101 8.709 -1.4488 2.0438 1.1245 221TYR CZ11917 2.711 6.081 8.495 0.4062 0.3140 -0.1345 221TYR OH11918 2.856 6.081 8.473 -0.3994 -0.1625 -0.2010 221TYR HH11919 2.867 6.004 8.417 1.1498 -2.1910 2.6035 221TYR CD211920 2.496 6.054 8.383 0.0539 0.3952 0.3414 221TYR HD211921 2.436 6.035 8.296 0.7868 -2.5496 0.3646 221TYR CE211922 2.636 6.061 8.376 0.4605 -0.1167 0.5164 221TYR HE211923 2.689 6.076 8.283 0.9372 -0.5308 0.7150 221TYR C11924 2.107 5.887 8.644 -0.5817 -0.3658 0.4415 221TYR O11925 2.082 5.926 8.759 0.0615 -0.1321 -0.3042 222PHE N11926 2.018 5.828 8.569 -0.2047 -0.2965 -0.4167 222PHE HN11927 2.045 5.779 8.486 1.1669 1.2330 -0.9303 222PHE CA11928 1.886 5.803 8.620 -0.8949 -0.0426 0.5195 222PHE HA11929 1.832 5.892 8.650 1.8658 1.2103 2.2300 222PHE CB11930 1.793 5.744 8.508 -0.1548 0.7166 -0.0600 222PHE HB111931 1.845 5.662 8.456 0.4051 0.3031 1.1046 222PHE HB211932 1.781 5.821 8.429 -1.1710 -1.8237 -2.5206 222PHE CG11933 1.655 5.690 8.553 -0.3797 0.5676 -0.2702 222PHE CD111934 1.570 5.771 8.624 0.7294 0.9077 0.3560 222PHE HD111935 1.590 5.873 8.653 -1.0132 1.0162 1.3340 222PHE CE111936 1.443 5.721 8.649 0.3492 0.4509 -0.1905 222PHE HE111937 1.378 5.786 8.705 -0.2002 -0.5700 0.3991 222PHE CZ11938 1.401 5.586 8.624 0.0806 0.5109 0.6330 222PHE HZ11939 1.296 5.563 8.637 -0.2574 1.1861 -0.7539 222PHE CD211940 1.617 5.554 8.527 -0.1644 0.5613 -0.0560 222PHE HD211941 1.689 5.501 8.466 1.0063 2.3958 -0.3424 222PHE CE211942 1.496 5.498 8.568 0.1120 -0.0883 0.2046 222PHE HE211943 1.472 5.395 8.548 -1.2461 0.1894 0.3218 222PHE C11944 1.882 5.716 8.741 0.0009 0.1530 0.0848 222PHE O11945 1.810 5.744 8.835 0.7745 -0.4498 0.0457 223PHE N11946 1.968 5.610 8.748 0.0858 -0.0677 -0.4314 223PHE HN11947 2.040 5.584 8.684 -0.9616 -1.5435 -1.0814 223PHE CA11948 1.970 5.525 8.868 0.0116 -0.1945 -0.0354 223PHE HA11949 1.865 5.512 8.890 0.5631 1.7369 4.9840 223PHE CB11950 2.043 5.390 8.836 0.4617 0.9125 0.3804 223PHE HB111951 2.061 5.340 8.933 -0.3138 -0.6219 -0.2456 223PHE HB211952 2.140 5.412 8.785 0.7134 0.4492 0.6546 223PHE CG11953 1.969 5.292 8.743 -0.3005 -0.0927 0.4248 223PHE CD111954 1.834 5.290 8.712 0.2467 -0.8799 -0.3606 223PHE HD111955 1.775 5.364 8.764 -0.4468 -1.9030 0.3584 223PHE CE111956 1.774 5.194 8.629 0.6887 0.6666 0.1562 223PHE HE111957 1.666 5.188 8.627 0.6250 1.2390 1.0117 223PHE CZ11958 1.850 5.092 8.577 0.0875 0.4952 0.2539 223PHE HZ11959 1.812 5.015 8.511 0.0205 0.6266 0.1390 223PHE CD211960 2.051 5.188 8.685 0.9432 -0.0153 -0.0600 223PHE HD211961 2.156 5.178 8.710 0.8106 0.4294 0.7012 223PHE CE211962 1.988 5.084 8.605 0.3044 -0.1896 -0.6266 223PHE HE211963 2.043 4.998 8.572 -0.9237 -1.1800 -0.1882 223PHE C11964 2.023 5.599 8.991 0.2314 0.4532 -0.2916 223PHE O11965 1.964 5.600 9.096 -0.1376 0.3910 0.6143 224ILE N11966 2.126 5.684 8.973 -0.2623 -0.0077 -0.3793 224ILE HN11967 2.174 5.675 8.886 -1.9775 -1.0881 -1.2633 224ILE CA11968 2.172 5.781 9.074 -0.4027 0.1292 -0.1105 224ILE HA11969 2.200 5.729 9.165 1.9155 1.0214 -0.2374 224ILE CB11970 2.300 5.868 9.043 0.2447 0.3766 0.9237 224ILE HB11971 2.272 5.916 8.947 -0.9203 -2.3678 -0.2151 224ILE CG211972 2.350 5.960 9.156 0.2945 -0.3856 0.2701 224ILE HG2111973 2.450 6.004 9.141 0.6430 -1.0091 0.7132 224ILE HG2211974 2.360 5.900 9.249 -0.2892 -0.3818 0.3381 224ILE HG2311975 2.282 6.045 9.175 1.3052 -0.0134 2.4999 224ILE CG111976 2.413 5.772 9.006 0.8782 -0.2875 0.6215 224ILE HG1111977 2.368 5.709 8.927 0.1145 -0.1705 0.9553 224ILE HG1211978 2.445 5.711 9.093 -1.4338 -1.8114 0.4924 224ILE CD11979 2.540 5.828 8.937 0.7653 -0.2749 0.4138 224ILE HD111980 2.601 5.866 9.022 -0.0159 1.8170 0.0925 224ILE HD211981 2.518 5.915 8.873 0.7127 0.6133 1.6125 224ILE HD311982 2.589 5.744 8.883 0.0142 -1.4078 1.4474 224ILE C11983 2.061 5.880 9.116 -0.0261 0.3414 -0.7196 224ILE O11984 2.026 5.909 9.232 0.4584 0.5415 -0.0395 225ALA N11985 1.994 5.940 9.016 -0.0997 -0.0493 0.6552 225ALA HN11986 2.026 5.921 8.924 -0.5447 -2.1231 0.8738 225ALA CA11987 1.890 6.037 9.038 -0.4985 -0.4041 -0.0464 225ALA HA11988 1.944 6.115 9.089 1.5611 0.4792 -3.2966 225ALA CB11989 1.823 6.087 8.912 0.3651 0.0500 0.6544 225ALA HB111990 1.767 6.007 8.858 2.5339 -0.3397 -1.1567 225ALA HB211991 1.900 6.128 8.843 -1.1281 1.2802 -0.3510 225ALA HB311992 1.747 6.166 8.930 -0.7630 0.0019 -3.0425 225ALA C11993 1.768 5.986 9.125 -0.3696 0.0516 0.4148 225ALA O11994 1.725 6.058 9.212 -0.2418 -0.5093 0.3563 226GLN N11995 1.719 5.864 9.098 0.0091 0.5318 0.1067 226GLN HN11996 1.751 5.807 9.023 3.5846 -1.1135 2.6068 226GLN CA11997 1.615 5.792 9.172 -0.7948 0.3993 0.6195 226GLN HA11998 1.527 5.854 9.184 -1.4986 -0.2382 -0.9101 226GLN CB11999 1.583 5.663 9.105 -0.1340 0.7105 0.5045 226GLN HB112000 1.516 5.595 9.160 -0.0631 0.7031 0.5821 226GLN HB212001 1.682 5.615 9.086 -0.4661 0.6483 -1.2101 226GLN CG12002 1.500 5.682 8.972 1.0004 -0.2196 -0.1165 226GLN HG112003 1.463 5.580 8.948 1.4836 -0.5040 0.3465 226GLN HG212004 1.557 5.729 8.889 1.8067 0.5221 0.8350 226GLN CD12005 1.378 5.777 9.004 -0.7970 0.8506 -0.3294 226GLN OE112006 1.377 5.887 8.952 0.3094 -0.1904 -0.2540 226GLN NE212007 1.292 5.729 9.098 0.5873 -0.2116 0.0276 226GLN HE2112008 1.216 5.790 9.118 -0.8867 -1.6919 -0.8154 226GLN HE2212009 1.294 5.638 9.140 -1.9034 -0.9030 -1.1757 226GLN C12010 1.668 5.763 9.314 0.5710 -0.6514 -0.2958 226GLN O12011 1.595 5.774 9.415 -0.1423 -0.1625 -0.3335 227THR N12012 1.793 5.726 9.331 0.3607 0.1758 -0.0762 227THR HN12013 1.845 5.740 9.247 0.0371 -0.0748 -0.3232 227THR CA12014 1.863 5.705 9.456 0.7562 0.3064 -0.4709 227THR HA12015 1.806 5.629 9.509 0.7115 -0.2617 -1.3116 227THR CB12016 1.999 5.642 9.434 0.4647 0.1001 0.9136 227THR HB12017 2.061 5.713 9.376 0.7186 0.7514 1.9578 227THR OG112018 1.985 5.526 9.352 -0.2684 0.2797 -0.1490 227THR HG112019 1.973 5.562 9.263 0.7712 1.6189 0.2197 227THR CG212020 2.066 5.611 9.572 -0.1157 0.1886 -0.3435 227THR HG2112021 2.123 5.698 9.612 3.9057 -3.0808 1.8946 227THR HG2212022 2.138 5.529 9.552 1.0817 1.1495 -0.1744 227THR HG2312023 1.990 5.572 9.643 0.1847 -0.2704 -0.2729 227THR C12024 1.877 5.818 9.546 0.2584 -0.6541 0.0644 227THR O12025 1.850 5.812 9.667 -0.4138 0.5890 0.5048 228ILE N12026 1.912 5.944 9.491 -0.0974 0.2004 -0.0082 228ILE HN12027 1.943 5.950 9.397 3.8392 3.3776 1.1745 228ILE CA12028 1.923 6.066 9.572 -0.0376 -0.3904 0.1866 228ILE HA12029 1.973 6.043 9.665 0.5610 0.9022 0.1975 228ILE CB12030 2.016 6.159 9.499 1.2000 0.3718 -0.5886 228ILE HB12031 1.990 6.148 9.391 -0.9506 1.7032 -0.2614 228ILE CG212032 1.991 6.310 9.531 -0.4993 0.1951 0.0946 228ILE HG2112033 2.056 6.378 9.471 1.5217 -1.7895 -0.1134 228ILE HG2212034 2.002 6.340 9.637 -2.9191 0.4245 0.3423 228ILE HG2312035 1.887 6.342 9.507 -0.5027 0.0262 -0.1243 228ILE CG112036 2.167 6.109 9.525 0.4171 -0.0704 -0.4921 228ILE HG1112037 2.172 6.010 9.475 -0.1033 0.7125 -2.1556 228ILE HG1212038 2.167 6.098 9.636 1.2200 -1.0907 -0.5841 228ILE CD12039 2.271 6.200 9.478 -0.8390 -0.1110 0.2031 228ILE HD112040 2.242 6.232 9.376 -0.9882 1.3325 0.6706 228ILE HD212041 2.366 6.146 9.461 -0.0606 1.5734 -1.1391 228ILE HD312042 2.282 6.295 9.535 0.7987 0.0071 -0.2715 228ILE C12043 1.787 6.135 9.612 -0.3254 0.0262 -0.1876 228ILE O12044 1.771 6.206 9.708 0.2443 0.8612 0.0718 229ALA N12045 1.685 6.096 9.531 -0.0038 -0.1124 -0.3465 229ALA HN12046 1.728 6.040 9.461 0.4488 -1.7227 1.1417 229ALA CA12047 1.546 6.140 9.529 -0.6914 0.9862 -0.1933 229ALA HA12048 1.556 6.247 9.535 2.2700 0.7945 -0.3352 229ALA CB12049 1.478 6.108 9.391 -0.3809 0.6713 0.2780 229ALA HB112050 1.371 6.137 9.388 0.1692 2.9400 0.5323 229ALA HB212051 1.479 5.998 9.380 1.4868 0.7701 -1.0022 229ALA HB312052 1.533 6.162 9.311 -2.8238 1.1030 -1.2239 229ALA C12053 1.463 6.097 9.654 0.0215 0.0100 -0.0731 229ALA O12054 1.407 6.182 9.729 -0.6048 -0.3941 -0.4162 230GLY N12055 1.477 5.967 9.699 0.1112 0.5361 -0.0553 230GLY HN12056 1.516 5.890 9.649 -0.4295 -0.7595 1.4187 230GLY CA12057 1.430 5.924 9.837 0.0353 0.0031 0.1570 230GLY HA112058 1.439 5.817 9.845 -1.2841 -0.1146 0.2582 230GLY HA212059 1.330 5.963 9.846 -0.5973 -1.6541 0.6888 230GLY C12060 1.503 5.979 9.958 -0.0119 0.3708 0.0828 230GLY O12061 1.445 5.964 10.064 -0.0725 0.7231 0.7280 231HSD N12062 1.625 6.034 9.934 0.4401 -0.0998 -0.1818 231HSD HN12063 1.661 6.033 9.841 0.7909 1.9364 -0.0954 231HSD CA12064 1.706 6.085 10.044 0.1010 -0.2458 -0.2850 231HSD HA12065 1.667 6.041 10.135 -1.0578 -1.2881 -1.2555 231HSD CB12066 1.863 6.057 10.035 0.0246 -0.3992 -0.2267 231HSD HB112067 1.911 6.118 10.115 -1.7433 0.4102 0.2753 231HSD HB212068 1.906 6.093 9.939 1.6579 0.2383 0.6862 231HSD ND112069 1.956 5.832 9.950 0.0362 -0.1446 -0.1918 231HSD HD112070 1.949 5.856 9.853 -0.2188 1.1622 0.1212 231HSD CG12071 1.915 5.917 10.051 0.3325 -0.2163 -0.3164 231HSD CE112072 1.977 5.713 10.007 -0.5388 -0.4109 -0.7907 231HSD HE112073 2.038 5.640 9.953 0.1291 -0.9741 0.6685 231HSD NE212074 1.954 5.713 10.138 0.1174 -0.3579 -0.2878 231HSD CD212075 1.913 5.843 10.170 0.7770 -0.3809 0.0470 231HSD HD212076 1.882 5.870 10.270 1.5910 0.1468 0.1688 231HSD C12077 1.676 6.230 10.080 0.7873 0.4271 0.9551 231HSD O12078 1.716 6.277 10.187 -0.9508 -0.0562 -0.3626 232PHE N12079 1.591 6.298 9.995 -0.0860 0.2527 -0.6605 232PHE HN12080 1.567 6.260 9.906 -0.6536 -0.8182 -0.0656 232PHE CA12081 1.548 6.439 10.000 -0.3130 0.5409 -0.0366 232PHE HA12082 1.641 6.494 9.993 -0.0489 0.0287 -0.6823 232PHE CB12083 1.440 6.461 9.877 -0.3610 0.0328 0.0567 232PHE HB112084 1.354 6.391 9.885 -0.3824 -0.3466 -2.5859 232PHE HB212085 1.498 6.445 9.784 -0.8864 0.7979 -0.4131 232PHE CG12086 1.395 6.607 9.872 -0.3830 0.5338 -0.4076 232PHE CD112087 1.256 6.639 9.876 0.5911 0.1966 0.0098 232PHE HD112088 1.179 6.563 9.882 1.8602 -1.0149 3.2499 232PHE CE112089 1.220 6.775 9.873 0.5857 0.1814 -0.0953 232PHE HE112090 1.121 6.811 9.850 0.0837 -1.9690 -1.5356 232PHE CZ12091 1.315 6.879 9.893 0.0216 -0.2993 -0.5915 232PHE HZ12092 1.287 6.983 9.901 -0.4118 -0.4536 -0.0263 232PHE CD212093 1.489 6.710 9.879 0.0476 0.8098 0.0939 232PHE HD212094 1.595 6.687 9.876 0.4483 2.0171 2.5277 232PHE CE212095 1.450 6.844 9.889 0.2769 0.4325 0.3254 232PHE HE212096 1.526 6.919 9.905 0.7784 0.0156 -0.0637 232PHE C12097 1.493 6.488 10.135 0.1220 -0.1744 0.3232 232PHE O12098 1.531 6.594 10.192 0.1140 -0.5106 -0.4693 233ARG N12099 1.400 6.416 10.198 -0.5949 0.4735 0.4140 233ARG HN12100 1.376 6.323 10.170 -2.8837 0.7072 1.3707 233ARG CA12101 1.337 6.449 10.327 0.0570 -0.1435 0.7755 233ARG HA12102 1.380 6.543 10.361 -0.9287 0.5898 0.0471 233ARG CB12103 1.180 6.452 10.327 0.1028 0.8421 0.6732 233ARG HB112104 1.144 6.461 10.431 1.8632 2.2721 1.1935 233ARG HB212105 1.141 6.355 10.289 2.7061 0.8853 -2.6197 233ARG CG12106 1.117 6.557 10.238 -0.5883 0.0865 0.4794 233ARG HG112107 1.009 6.557 10.263 -0.6441 1.9974 0.4036 233ARG HG212108 1.124 6.510 10.137 -1.1320 -0.2195 0.5759 233ARG CD12109 1.175 6.700 10.242 -0.2670 -0.3512 -0.1723 233ARG HD112110 1.277 6.700 10.197 -0.7746 1.1662 -1.4210 233ARG HD212111 1.188 6.729 10.349 1.0077 0.3144 -0.4833 233ARG NE12112 1.078 6.789 10.172 0.4964 -0.6354 -0.3941 233ARG HE12113 0.992 6.749 10.140 -0.8274 1.9350 -0.3192 233ARG CZ12114 1.095 6.920 10.150 -0.0659 0.1125 0.2025 233ARG NH112115 1.206 6.981 10.188 -0.1806 -0.0654 -0.3594 233ARG HH1112116 1.280 6.925 10.224 -1.1338 -0.1594 1.6046 233ARG HH1212117 1.218 7.080 10.181 1.1765 -0.2361 -0.6884 233ARG NH212118 0.990 6.984 10.102 0.4539 0.1612 0.3102 233ARG HH2112119 0.910 6.936 10.066 -1.5417 2.7040 1.1028 233ARG HH2212120 0.996 7.083 10.110 -1.8397 0.4374 -0.7491 233ARG C12121 1.375 6.346 10.430 -0.6588 -0.1635 0.1552 233ARG O12122 1.297 6.316 10.520 -0.5598 -0.4705 0.0730 234LYS N12123 1.504 6.298 10.423 -0.6512 -0.7813 0.3206 234LYS HN12124 1.559 6.335 10.347 -0.5939 -1.6632 -0.0819 234LYS CA12125 1.573 6.202 10.506 -0.0112 -0.1352 0.2745 234LYS HA12126 1.517 6.196 10.599 -1.0768 -0.6781 -0.3854 234LYS CB12127 1.604 6.069 10.429 -0.4843 -0.2418 -0.5129 234LYS HB112128 1.648 5.997 10.502 -2.8447 -0.0245 1.2420 234LYS HB212129 1.672 6.086 10.343 -2.1771 1.2358 -1.6339 234LYS CG12130 1.482 5.997 10.368 -0.0580 0.1796 0.7734 234LYS HG112131 1.522 5.910 10.312 2.4097 1.9514 -0.3863 234LYS HG212132 1.441 6.066 10.292 -0.2597 0.0251 0.7420 234LYS CD12133 1.373 5.963 10.476 -0.1669 -0.6102 0.3082 234LYS HD112134 1.348 6.061 10.523 1.9589 0.3247 -0.3645 234LYS HD212135 1.422 5.901 10.553 -2.5023 0.3955 2.7645 234LYS CE12136 1.257 5.883 10.422 0.0066 0.3779 0.0338 234LYS HE112137 1.278 5.785 10.373 -0.9576 0.8005 -1.2920 234LYS HE212138 1.213 5.945 10.340 1.4861 1.2398 -0.1538 234LYS NZ12139 1.163 5.864 10.527 0.2877 0.7125 0.4574 234LYS HZ112140 1.157 5.939 10.600 -2.4628 1.1421 -0.0916 234LYS HZ212141 1.186 5.776 10.577 -3.1551 0.6060 2.2117 234LYS HZ312142 1.073 5.844 10.479 0.4818 0.0219 0.3819 234LYS C12143 1.701 6.262 10.558 -0.1814 -0.1194 0.0520 234LYS O12144 1.743 6.372 10.519 0.1137 0.2183 0.1431 235GLU N12145 1.753 6.207 10.672 -0.0127 0.5853 0.2696 235GLU HN12146 1.716 6.117 10.692 1.2830 0.2440 1.2861 235GLU CA12147 1.862 6.251 10.761 0.2453 0.6780 0.0478 235GLU HA12148 1.832 6.341 10.812 -0.4848 0.6799 -0.3772 235GLU CB12149 1.903 6.145 10.860 0.2147 0.5574 0.5901 235GLU HB112150 2.005 6.160 10.901 -0.7382 0.7930 3.0074 235GLU HB212151 1.900 6.049 10.804 1.4196 -0.1134 1.6153 235GLU CG12152 1.817 6.136 10.986 0.4226 0.3282 0.6189 235GLU HG112153 1.870 6.061 11.049 -0.2787 -1.5674 -0.9202 235GLU HG212154 1.717 6.088 10.977 1.2420 -1.7017 1.6348 235GLU CD12155 1.815 6.265 11.059 0.0661 -0.4600 -0.5161 235GLU OE112156 1.705 6.314 11.089 0.2193 0.3049 0.1715 235GLU OE212157 1.920 6.315 11.107 0.0749 0.2865 -0.3664 235GLU C12158 1.987 6.287 10.681 0.6735 -0.0911 0.1690 235GLU O12159 2.018 6.245 10.571 -0.5636 0.2227 -0.1062 236ARG N12160 2.067 6.379 10.733 0.7240 -0.4399 -0.4678 236ARG HN12161 2.041 6.413 10.823 1.1588 -1.7058 0.1564 236ARG CA12162 2.202 6.411 10.684 -0.0961 -0.8264 0.7258 236ARG HA12163 2.231 6.492 10.750 1.2292 -1.4574 0.9297 236ARG CB12164 2.306 6.297 10.694 -0.0140 0.1944 -1.2729 236ARG HB112165 2.397 6.332 10.641 -0.0323 1.5139 -0.4922 236ARG HB212166 2.261 6.207 10.647 0.9597 -2.3383 2.2357 236ARG CG12167 2.355 6.266 10.846 0.3252 -0.4038 0.1901 236ARG HG112168 2.276 6.221 10.910 0.6034 -1.9424 -0.4931 236ARG HG212169 2.387 6.363 10.888 1.2670 0.0529 -1.5248 236ARG CD12170 2.485 6.184 10.855 -0.2605 0.4430 0.5587 236ARG HD112171 2.510 6.156 10.960 -0.5442 -1.3692 0.1845 236ARG HD212172 2.565 6.241 10.803 -0.3312 0.4615 0.4712 236ARG NE12173 2.458 6.055 10.795 0.4873 0.1695 -0.2032 236ARG HE12174 2.395 6.000 10.849 -0.3638 0.9060 -0.4333 236ARG CZ12175 2.516 5.994 10.693 0.7091 -0.2653 0.3176 236ARG NH112176 2.592 6.057 10.613 -0.0586 0.3556 -0.1206 236ARG HH1112177 2.629 6.149 10.625 0.7846 -0.1798 1.6977 236ARG HH1212178 2.624 6.009 10.532 -2.1603 0.9948 -1.4134 236ARG NH212179 2.485 5.867 10.675 0.5206 -0.0556 -0.7209 236ARG HH2112180 2.532 5.813 10.605 0.5824 -0.0138 -0.7126 236ARG HH2212181 2.431 5.828 10.750 2.0947 0.3976 0.7027 236ARG C12182 2.196 6.489 10.551 -0.0701 0.7573 0.5431 236ARG O12183 2.281 6.488 10.466 -0.4746 -0.3240 -0.9541 237ILE N12184 2.086 6.572 10.529 0.3864 0.2597 -0.8228 237ILE HN12185 2.014 6.590 10.596 2.2517 1.9734 0.8435 237ILE CA12186 2.054 6.650 10.405 0.3145 -0.1030 -0.3732 237ILE HA12187 2.034 6.575 10.329 -0.5557 0.4283 -0.6807 237ILE CB12188 1.917 6.717 10.412 0.6484 -0.0686 -0.3473 237ILE HB12189 1.837 6.644 10.435 -1.3801 1.5642 -1.7882 237ILE CG212190 1.917 6.824 10.519 -0.2480 0.1919 -0.0171 237ILE HG2112191 1.994 6.900 10.494 -1.0912 1.1223 0.1506 237ILE HG2212192 1.940 6.785 10.621 -1.8916 2.1123 1.1523 237ILE HG2312193 1.823 6.883 10.524 0.9345 2.2270 -0.7960 237ILE CG112194 1.883 6.797 10.276 -0.4611 0.0106 0.2371 237ILE HG1112195 1.960 6.874 10.258 -0.0715 0.1115 2.0904 237ILE HG1212196 1.786 6.850 10.292 -0.8361 -0.2600 -1.0596 237ILE CD12197 1.854 6.700 10.162 -0.5897 0.5034 0.9884 237ILE HD112198 1.786 6.747 10.088 -2.8263 -1.0308 1.9729 237ILE HD212199 1.797 6.616 10.208 -1.8820 0.2396 -1.0089 237ILE HD312200 1.942 6.681 10.097 -0.3463 1.3271 1.0677 237ILE C12201 2.165 6.745 10.356 -0.2312 -0.5052 -0.0456 237ILE O12202 2.196 6.748 10.236 0.0314 0.3033 -0.5966 238GLU N12203 2.236 6.810 10.445 -0.0340 0.0954 -0.1358 238GLU HN12204 2.202 6.805 10.539 -1.7769 0.6792 -0.6922 238GLU CA12205 2.335 6.909 10.394 0.3678 -0.2841 0.4323 238GLU HA12206 2.290 6.977 10.323 -1.2620 -0.4769 1.2409 238GLU CB12207 2.399 6.986 10.511 0.3763 -0.4549 -0.2684 238GLU HB112208 2.479 7.054 10.474 -1.0981 1.9603 0.7191 238GLU HB212209 2.448 6.913 10.579 0.1949 -2.2385 -1.9836 238GLU CG12210 2.309 7.088 10.584 -0.1738 0.6857 0.3509 238GLU HG112211 2.212 7.041 10.612 0.5256 -1.4383 -0.5606 238GLU HG212212 2.297 7.186 10.534 -1.4301 -0.2202 -1.1954 238GLU CD12213 2.366 7.127 10.715 -0.2345 -0.5900 -0.7784 238GLU OE112214 2.453 7.213 10.723 0.0096 -0.2041 0.2202 238GLU OE212215 2.322 7.077 10.823 0.4351 -0.3017 0.6875 238GLU C12216 2.444 6.843 10.309 0.1589 -0.8858 -0.6874 238GLU O12217 2.493 6.907 10.211 0.0796 -0.0011 -0.9074 239GLY N12218 2.483 6.725 10.347 0.6256 -0.1112 -0.4966 239GLY HN12219 2.442 6.692 10.432 1.7616 -0.4147 -0.0467 239GLY CA12220 2.585 6.638 10.289 0.1625 -0.4343 -0.6293 239GLY HA112221 2.599 6.557 10.359 0.7172 0.4752 0.3328 239GLY HA212222 2.671 6.695 10.255 0.8392 -0.4366 1.0019 239GLY C12223 2.535 6.578 10.168 0.8309 -0.0168 0.1039 239GLY O12224 2.612 6.564 10.070 0.3134 -0.4192 0.3797 240LEU N12225 2.411 6.537 10.161 0.5186 -0.4623 0.0512 240LEU HN12226 2.350 6.558 10.237 1.3590 0.3653 0.5220 240LEU CA12227 2.352 6.487 10.041 -0.0145 0.3752 -0.8363 240LEU HA12228 2.400 6.396 10.006 -0.3327 0.1636 -0.7210 240LEU CB12229 2.204 6.442 10.071 -0.6731 -0.5672 -0.4086 240LEU HB112230 2.155 6.523 10.130 -1.0197 0.2528 -1.7784 240LEU HB212231 2.202 6.345 10.125 0.7684 -0.4650 -0.1416 240LEU CG12232 2.115 6.414 9.938 -0.6698 0.1851 -0.1673 240LEU HG12233 2.142 6.486 9.857 0.4877 1.9872 1.7078 240LEU CD112234 2.148 6.269 9.887 -0.8997 0.1458 -0.5396 240LEU HD1112235 2.094 6.249 9.792 0.3933 1.0209 -1.4977 240LEU HD1212236 2.120 6.194 9.963 -0.7457 0.4486 -0.1823 240LEU HD1312237 2.258 6.255 9.872 -0.8662 0.0506 -0.2130 240LEU CD212238 1.967 6.432 9.966 0.2690 -0.2420 0.6586 240LEU HD2112239 1.942 6.539 9.978 2.2772 0.3287 0.0838 240LEU HD2212240 1.935 6.377 10.057 1.9134 -1.7740 0.3719 240LEU HD2312241 1.906 6.375 9.893 2.5564 -0.8865 -0.8516 240LEU C12242 2.352 6.580 9.922 -0.1250 0.4395 -0.0675 240LEU O12243 2.384 6.537 9.812 0.7377 0.3850 0.1959 241ARG N12244 2.321 6.713 9.951 -0.2081 -0.3279 -0.1334 241ARG HN12245 2.280 6.727 10.040 -0.7736 1.4893 -0.6428 241ARG CA12246 2.337 6.830 9.857 0.6846 -0.5231 0.3529 241ARG HA12247 2.267 6.806 9.778 1.0043 -0.8614 0.1726 241ARG CB12248 2.301 6.972 9.916 -0.5168 -0.2022 -0.1228 241ARG HB112249 2.301 7.037 9.826 0.9045 -0.2676 -0.1935 241ARG HB212250 2.386 7.007 9.978 -0.8748 1.6626 -0.6482 241ARG CG12251 2.172 6.961 9.994 0.4713 -0.2117 0.5108 241ARG HG112252 2.199 6.910 10.089 -5.0276 -1.5765 1.6710 241ARG HG212253 2.094 6.896 9.949 -0.4001 -0.1958 1.9287 241ARG CD12254 2.110 7.098 10.025 0.0171 1.0213 0.5461 241ARG HD112255 2.175 7.172 10.077 -0.9286 1.3129 1.3478 241ARG HD212256 2.025 7.077 10.094 -0.5960 1.4378 -0.0632 241ARG NE12257 2.057 7.162 9.901 0.2233 0.3012 -0.1605 241ARG HE12258 2.044 7.114 9.814 -0.1442 1.0280 -0.5139 241ARG CZ12259 1.970 7.264 9.912 -0.0436 -0.2046 0.2179 241ARG NH112260 1.935 7.329 10.020 -0.3076 0.1842 0.5821 241ARG HH1112261 1.979 7.310 10.108 -0.1448 0.3981 0.5471 241ARG HH1212262 1.885 7.415 10.014 1.7205 1.3222 -2.8758 241ARG NH212263 1.906 7.293 9.800 0.0511 -0.1745 -0.1463 241ARG HH2112264 1.923 7.229 9.725 -0.5240 2.3879 -2.6702 241ARG HH2212265 1.816 7.332 9.820 -0.0750 -0.4009 -0.2654 241ARG C12266 2.479 6.842 9.805 0.1190 -0.0538 -1.0137 241ARG O12267 2.495 6.851 9.683 0.0177 -0.1479 -0.2135 242LYS N12268 2.583 6.833 9.899 -0.4002 0.2594 -0.1180 242LYS HN12269 2.569 6.838 9.998 -1.6044 0.3050 -0.2747 242LYS CA12270 2.712 6.808 9.859 0.3541 -0.2746 -0.2508 242LYS HA12271 2.747 6.894 9.803 -1.5959 -0.5654 -2.0357 242LYS CB12272 2.811 6.805 9.983 -0.1890 -0.2286 -0.0687 242LYS HB112273 2.774 6.715 10.038 -1.0814 -0.0082 -0.3019 242LYS HB212274 2.804 6.894 10.049 -0.1283 -0.8047 0.7333 242LYS CG12275 2.963 6.777 9.957 -0.6318 0.2494 0.3839 242LYS HG112276 2.976 6.679 9.906 0.1274 0.4728 0.1360 242LYS HG212277 3.003 6.779 10.061 -0.7232 1.5242 0.4030 242LYS CD12278 3.032 6.888 9.883 -0.0600 0.1046 -0.1544 242LYS HD112279 2.961 6.926 9.806 -2.3193 -0.4196 1.5707 242LYS HD212280 3.116 6.846 9.823 2.0935 0.4551 2.4209 242LYS CE12281 3.076 7.001 9.971 -0.1706 0.1925 0.6752 242LYS HE112282 3.137 6.960 10.055 0.0367 -0.9297 -0.0079 242LYS HE212283 2.987 7.044 10.022 -1.6296 -0.8006 -0.9159 242LYS NZ12284 3.154 7.110 9.896 0.0265 0.1111 -0.2422 242LYS HZ112285 3.185 7.174 9.972 -0.7638 -0.4636 0.5756 242LYS HZ212286 3.088 7.156 9.830 -0.7742 -1.3031 -0.4680 242LYS HZ312287 3.237 7.067 9.850 0.3789 0.8244 -0.2959 242LYS C12288 2.745 6.693 9.763 -0.6998 -0.0324 -0.2789 242LYS O12289 2.815 6.702 9.661 0.5313 0.7063 -0.3317 243ARG N12290 2.700 6.570 9.791 -0.4364 0.2571 -0.2401 243ARG HN12291 2.670 6.551 9.884 -0.1566 -1.6421 -0.4961 243ARG CA12292 2.710 6.453 9.711 -0.1769 0.9479 0.3825 243ARG HA12293 2.812 6.432 9.685 -1.1776 -3.0336 -1.1002 243ARG CB12294 2.663 6.328 9.797 -0.2725 -0.6753 -0.3674 243ARG HB112295 2.602 6.370 9.879 2.3158 1.7096 0.5220 243ARG HB212296 2.759 6.295 9.842 0.3113 -0.3655 -1.3509 243ARG CG12297 2.590 6.223 9.716 0.8080 0.3245 -0.2569 243ARG HG112298 2.639 6.201 9.619 -0.3865 0.9448 -1.0347 243ARG HG212299 2.496 6.280 9.700 1.9763 2.7106 0.7995 243ARG CD12300 2.558 6.102 9.795 0.9759 -0.1493 -0.0568 243ARG HD112301 2.483 6.036 9.746 0.7855 -0.6331 0.8685 243ARG HD212302 2.520 6.132 9.895 0.0617 1.6915 -0.8985 243ARG NE12303 2.686 6.026 9.819 0.2456 -0.0602 -0.0377 243ARG HE12304 2.759 6.044 9.753 0.1804 -1.0274 -0.4074 243ARG CZ12305 2.704 5.922 9.893 -0.7078 0.3875 -0.3122 243ARG NH112306 2.620 5.865 9.971 -0.0389 0.7110 -0.3582 243ARG HH1112307 2.631 5.768 9.993 -0.9365 0.8863 0.9463 243ARG HH1212308 2.526 5.894 9.989 -0.1503 -0.3312 0.8470 243ARG NH212309 2.822 5.860 9.867 0.3774 -0.2260 0.4335 243ARG HH2112310 2.855 5.790 9.930 0.7364 0.1389 0.6545 243ARG HH2212311 2.875 5.918 9.805 0.3602 2.1448 2.4965 243ARG C12312 2.633 6.475 9.577 -0.4455 -0.1512 -0.5367 243ARG O12313 2.682 6.417 9.486 -0.0528 -0.1991 0.3416 244ARG N12314 2.525 6.546 9.567 0.1398 0.7147 0.4602 244ARG HN12315 2.475 6.581 9.646 1.7789 0.6780 1.5509 244ARG CA12316 2.467 6.575 9.435 0.5911 -0.3526 -0.3548 244ARG HA12317 2.462 6.483 9.379 -3.2588 1.2584 -3.0945 244ARG CB12318 2.322 6.626 9.467 0.5924 -1.4408 0.0702 244ARG HB112319 2.315 6.723 9.520 0.9403 -1.7563 0.6972 244ARG HB212320 2.283 6.545 9.533 0.0048 -0.3603 1.0751 244ARG CG12321 2.229 6.624 9.345 -0.4017 -0.1954 0.1248 244ARG HG112322 2.123 6.635 9.379 -0.1793 3.1321 0.1209 244ARG HG212323 2.243 6.525 9.298 -1.3674 -0.3444 0.1201 244ARG CD12324 2.249 6.737 9.240 -0.7375 0.1404 0.4467 244ARG HD112325 2.168 6.727 9.165 -0.1995 -0.6533 -0.0470 244ARG HD212326 2.352 6.744 9.201 0.1130 -1.1081 2.3006 244ARG NE12327 2.219 6.860 9.313 -0.6160 0.3394 0.6893 244ARG HE12328 2.156 6.847 9.389 0.4190 -2.8706 1.1364 244ARG CZ12329 2.250 6.982 9.269 0.0560 0.4903 -0.3102 244ARG NH112330 2.308 7.006 9.154 -0.7200 0.0621 0.0061 244ARG HH1112331 2.356 6.932 9.106 -1.5504 0.5350 -1.6144 244ARG HH1212332 2.355 7.092 9.133 0.4279 -0.5357 0.0260 244ARG NH212333 2.217 7.077 9.348 0.4667 -0.3172 0.1064 244ARG HH2112334 2.156 7.065 9.426 1.1116 2.6365 1.2261 244ARG HH2212335 2.231 7.166 9.303 -3.2368 -0.4243 -1.5683 244ARG C12336 2.549 6.684 9.361 0.0793 0.1226 -0.2888 244ARG O12337 2.570 6.682 9.238 0.4874 -0.2203 0.2316 245ARG N12338 2.604 6.779 9.436 1.1546 0.1613 0.0779 245ARG HN12339 2.577 6.795 9.530 -0.2042 -1.7151 0.0760 245ARG CA12340 2.685 6.877 9.368 -0.4268 -0.2493 -0.3557 245ARG HA12341 2.634 6.928 9.288 0.4284 1.7008 0.2701 245ARG CB12342 2.716 6.992 9.467 -0.3103 -0.2861 0.2953 245ARG HB112343 2.801 7.051 9.427 -1.1674 0.2853 -0.7143 245ARG HB212344 2.739 6.945 9.565 0.0256 -0.7930 -0.0244 245ARG CG12345 2.593 7.083 9.493 -0.4018 0.6124 0.3596 245ARG HG112346 2.505 7.017 9.508 -0.3934 0.8062 1.2884 245ARG HG212347 2.575 7.125 9.391 -0.4688 0.1986 0.1975 245ARG CD12348 2.610 7.188 9.605 0.1126 -0.1676 -0.8814 245ARG HD112349 2.674 7.272 9.572 -1.4094 2.0211 1.3209 245ARG HD212350 2.659 7.152 9.698 -0.5323 1.9245 0.3432 245ARG NE12351 2.480 7.256 9.631 0.4668 -0.0562 -0.0480 245ARG HE12352 2.420 7.269 9.552 -0.5101 -3.0200 0.1142 245ARG CZ12353 2.426 7.284 9.750 -0.0145 0.0665 0.2875 245ARG NH112354 2.490 7.257 9.867 0.6433 -0.8540 -0.1657 245ARG HH1112355 2.588 7.235 9.869 0.5226 -1.4552 -0.6000 245ARG HH1212356 2.450 7.233 9.955 0.7434 1.8874 0.7226 245ARG NH212357 2.308 7.342 9.759 -0.7974 0.3405 -0.1499 245ARG HH2112358 2.264 7.367 9.672 -2.3933 1.5452 0.9417 245ARG HH2212359 2.273 7.371 9.848 0.2494 0.5706 0.2031 245ARG C12360 2.817 6.821 9.301 -0.3583 -0.6518 -0.2283 245ARG O12361 2.854 6.857 9.188 -0.0269 0.2295 -0.7877 246LEU N12362 2.894 6.733 9.376 0.4641 -0.2937 -0.0912 246LEU HN12363 2.863 6.719 9.470 1.9196 0.9319 0.6149 246LEU CA12364 3.009 6.663 9.326 0.0432 0.5532 -0.3115 246LEU HA12365 3.067 6.736 9.271 -1.8476 2.0855 -0.3635 246LEU CB12366 3.095 6.598 9.440 0.3174 0.0838 -0.0702 246LEU HB112367 3.180 6.543 9.393 0.0883 -1.4583 1.2239 246LEU HB212368 3.033 6.527 9.498 0.7754 0.7209 1.2304 246LEU CG12369 3.151 6.680 9.557 0.3857 0.0423 -0.4955 246LEU HG12370 3.068 6.720 9.619 0.4811 2.6861 -1.9505 246LEU CD112371 3.224 6.587 9.658 -0.0904 0.5149 0.4426 246LEU HD1112372 3.238 6.641 9.754 -1.3187 0.7104 0.5308 246LEU HD1212373 3.322 6.554 9.616 1.1195 1.8585 2.0614 246LEU HD1312374 3.154 6.501 9.666 -0.8985 0.9281 -1.7342 246LEU CD212375 3.248 6.786 9.503 -0.3124 0.4781 0.0574 246LEU HD2112376 3.329 6.811 9.575 1.5184 0.5960 -1.9579 246LEU HD2212377 3.197 6.884 9.490 -0.4259 0.5246 0.8095 246LEU HD2312378 3.291 6.753 9.406 -0.9488 0.0885 -0.0989 246LEU C12379 2.971 6.556 9.219 0.4141 -0.3185 -0.0052 246LEU O12380 3.048 6.546 9.124 -0.0759 -0.2213 0.6409 247LEU N12381 2.853 6.496 9.222 -0.4299 -0.5095 0.6841 247LEU HN12382 2.801 6.495 9.307 -1.5854 2.5271 0.1290 247LEU CA12383 2.792 6.438 9.105 0.2769 0.1111 0.5503 247LEU HA12384 2.857 6.357 9.073 0.5430 0.2771 0.6638 247LEU CB12385 2.657 6.376 9.144 0.4497 0.5683 -0.8388 247LEU HB112386 2.600 6.454 9.199 -0.5959 -0.6720 -0.0916 247LEU HB212387 2.670 6.295 9.220 -1.8793 -0.5913 -1.5749 247LEU CG12388 2.564 6.325 9.037 -0.1268 -1.0227 -0.1584 247LEU HG12389 2.566 6.382 8.941 1.5126 0.3332 0.6323 247LEU CD112390 2.609 6.181 8.998 0.3812 -0.1910 0.3342 247LEU HD1112391 2.545 6.137 8.919 -2.2082 1.5355 1.3072 247LEU HD1212392 2.617 6.123 9.093 2.2383 -1.8311 -0.7377 247LEU HD1312393 2.714 6.183 8.961 0.5516 -2.8539 0.4623 247LEU CD212394 2.418 6.320 9.086 -0.5900 -0.0819 0.0881 247LEU HD2112395 2.416 6.254 9.175 -1.3764 0.3798 0.4263 247LEU HD2212396 2.356 6.280 9.002 2.8680 -1.6746 -1.9050 247LEU HD2312397 2.368 6.416 9.111 -3.0903 -1.5976 1.3645 247LEU C12398 2.767 6.535 8.997 -0.4746 0.3820 0.9957 247LEU O12399 2.793 6.505 8.881 -0.2064 -0.1282 -0.4537 248SER N12400 2.718 6.656 9.018 0.5793 0.6392 -0.7135 248SER HN12401 2.691 6.680 9.111 1.9295 -2.2425 0.5377 248SER CA12402 2.692 6.759 8.918 -0.5978 0.1913 -0.1219 248SER HA12403 2.635 6.720 8.835 0.8042 1.9194 -1.9960 248SER CB12404 2.611 6.885 8.966 -0.7077 0.0905 -0.6226 248SER HB112405 2.611 6.969 8.892 3.1312 1.7716 0.9826 248SER HB212406 2.659 6.924 9.059 2.2922 -0.7056 -1.6996 248SER OG12407 2.481 6.838 8.997 0.0448 0.3325 0.1736 248SER HG112408 2.445 6.783 8.928 -0.2185 1.1609 -0.3562 248SER C12409 2.815 6.804 8.843 -0.4785 0.3621 -0.1102 248SER O12410 2.789 6.849 8.732 -0.3816 0.4185 -0.4336 249ILE N12411 2.936 6.799 8.905 0.3806 0.1213 0.1846 249ILE HN12412 2.947 6.772 9.000 1.6589 -1.1014 -0.2888 249ILE CA12413 3.062 6.821 8.841 -0.4526 0.9756 -0.6058 249ILE HA12414 3.056 6.919 8.796 -0.2130 1.7873 1.0643 249ILE CB12415 3.186 6.813 8.932 0.3427 0.9325 -0.7573 249ILE HB12416 3.185 6.720 8.992 -1.8800 1.3399 -0.0771 249ILE CG212417 3.328 6.814 8.856 0.5148 -0.2578 -0.2063 249ILE HG2112418 3.337 6.904 8.791 -0.3645 0.6882 0.9201 249ILE HG2212419 3.341 6.724 8.792 -1.2722 -0.0837 -0.8778 249ILE HG2312420 3.408 6.820 8.932 -0.0328 -1.0347 0.4369 249ILE CG112421 3.191 6.936 9.027 -0.0996 -0.5111 0.3219 249ILE HG1112422 3.089 6.955 9.065 0.8162 1.0875 2.1641 249ILE HG1212423 3.221 7.022 8.963 0.4394 -2.0430 -1.5987 249ILE CD12424 3.284 6.908 9.143 -0.0429 -0.1561 0.4180 249ILE HD112425 3.292 6.992 9.216 3.5127 -0.3202 0.4088 249ILE HD212426 3.388 6.907 9.104 -0.5064 -4.0566 -1.1271 249ILE HD312427 3.257 6.816 9.198 0.2895 -0.7595 -0.4143 249ILE C12428 3.086 6.724 8.721 0.6336 -0.6113 0.0286 249ILE O12429 3.114 6.767 8.609 0.3074 0.6494 -0.2405 250ILE N12430 3.071 6.595 8.748 -0.3416 -0.5537 -0.6021 250ILE HN12431 3.031 6.567 8.834 2.0896 1.5397 1.3766 250ILE CA12432 3.090 6.492 8.640 -0.4791 0.8073 1.1476 250ILE HA12433 3.187 6.495 8.593 -1.1890 -1.2976 -0.6433 250ILE CB12434 3.092 6.343 8.697 0.0011 -0.1837 -0.7920 250ILE HB12435 2.989 6.328 8.737 1.0646 -2.1743 1.4175 250ILE CG212436 3.132 6.242 8.582 -0.3351 -0.0207 0.9477 250ILE HG2112437 3.128 6.136 8.617 0.5051 -0.3027 0.2144 250ILE HG2212438 3.237 6.266 8.555 0.6776 -0.3582 4.1254 250ILE HG2312439 3.072 6.244 8.489 1.3907 0.0233 -0.2103 250ILE CG112440 3.178 6.324 8.823 -0.0965 -0.0805 -0.3441 250ILE HG1112441 3.160 6.218 8.850 -0.2528 -0.2940 -1.2435 250ILE HG1212442 3.139 6.380 8.911 0.8923 -1.8109 1.2432 250ILE CD12443 3.326 6.364 8.814 0.5919 -0.0172 0.4825 250ILE HD112444 3.379 6.303 8.891 0.4174 1.2901 1.6751 250ILE HD212445 3.339 6.469 8.848 0.0275 0.2663 -0.1593 250ILE HD312446 3.379 6.354 8.717 1.8923 0.2513 1.1419 250ILE C12447 2.986 6.508 8.522 0.0400 0.2886 0.4005 250ILE O12448 3.011 6.501 8.403 -0.2119 0.3092 -0.2526 251VAL N12449 2.862 6.537 8.552 0.0112 -0.1320 0.3755 251VAL HN12450 2.833 6.513 8.644 -2.2829 0.2669 -0.1831 251VAL CA12451 2.753 6.558 8.463 0.4838 -0.5488 0.5869 251VAL HA12452 2.749 6.476 8.392 2.1821 -0.2588 0.1122 251VAL CB12453 2.620 6.559 8.535 0.5567 0.0176 -0.2990 251VAL HB12454 2.610 6.630 8.620 -3.9363 -1.1897 0.4323 251VAL CG112455 2.499 6.605 8.446 -0.6640 -0.1575 0.0242 251VAL HG1112456 2.415 6.609 8.518 -0.3162 3.3172 0.4185 251VAL HG1212457 2.487 6.520 8.375 2.1753 -1.6146 1.1463 251VAL HG1312458 2.509 6.706 8.401 0.1611 -0.0235 0.4891 251VAL CG212459 2.597 6.409 8.580 0.3210 -0.5376 -0.8301 251VAL HG2112460 2.678 6.373 8.647 1.5729 1.6125 -1.0900 251VAL HG2212461 2.612 6.355 8.483 -0.0372 0.4539 -1.4512 251VAL HG2312462 2.495 6.385 8.617 1.2810 -0.3832 2.2015 251VAL C12463 2.765 6.669 8.367 0.5800 -0.3132 0.2218 251VAL O12464 2.749 6.664 8.243 0.1685 0.4721 -0.1391 252VAL N12465 2.811 6.783 8.422 0.2546 0.0907 0.6082 252VAL HN12466 2.841 6.783 8.517 0.5875 -2.1232 0.5550 252VAL CA12467 2.862 6.899 8.349 0.6924 0.1767 0.6592 252VAL HA12468 2.783 6.929 8.281 0.1142 -0.7919 0.8798 252VAL CB12469 2.905 7.011 8.444 0.7842 -0.2240 0.0017 252VAL HB12470 2.926 6.954 8.537 -0.8162 -0.9294 -0.0488 252VAL CG112471 3.022 7.105 8.387 0.3481 0.4853 0.5125 252VAL HG1112472 3.121 7.056 8.379 0.2084 0.2672 0.1074 252VAL HG1212473 3.024 7.194 8.454 -2.7552 0.0620 1.3173 252VAL HG1312474 2.990 7.144 8.288 -1.5600 1.7154 1.5454 252VAL CG212475 2.783 7.092 8.470 0.1848 0.3685 0.6913 252VAL HG2112476 2.688 7.046 8.504 -1.9321 3.3345 -0.8254 252VAL HG2212477 2.770 7.169 8.391 0.0319 1.7575 2.0279 252VAL HG2312478 2.809 7.157 8.556 -1.3890 0.7226 0.9235 252VAL C12479 2.973 6.881 8.251 -0.3256 0.6042 0.5312 252VAL O12480 2.983 6.946 8.151 -0.1831 -0.6324 0.3429 253LEU N12481 3.069 6.789 8.283 -0.2451 0.3439 -0.5476 253LEU HN12482 3.066 6.762 8.379 2.6751 -0.3039 -0.5605 253LEU CA12483 3.176 6.750 8.192 0.4248 0.3951 -0.0704 253LEU HA12484 3.211 6.840 8.144 0.3523 1.1947 1.3317 253LEU CB12485 3.284 6.656 8.249 0.2584 -0.2384 -0.1629 253LEU HB112486 3.371 6.646 8.180 0.8726 -0.1618 0.5871 253LEU HB212487 3.238 6.558 8.274 -0.8195 0.0156 -1.0969 253LEU CG12488 3.357 6.700 8.380 -0.0255 -0.4530 0.2407 253LEU HG12489 3.283 6.699 8.463 0.7867 0.1772 0.9948 253LEU CD112490 3.466 6.606 8.415 -0.2235 0.3559 -0.2863 253LEU HD1112491 3.554 6.617 8.347 2.5017 -4.3634 1.9959 253LEU HD1212492 3.434 6.500 8.423 0.9285 -0.0784 -1.2073 253LEU HD1312493 3.502 6.629 8.518 1.1546 1.4309 -0.9644 253LEU CD212494 3.410 6.849 8.363 0.0071 -0.2820 0.0356 253LEU HD2112495 3.337 6.925 8.330 2.8867 1.9962 -1.6359 253LEU HD2212496 3.493 6.852 8.289 1.4022 2.1346 1.5201 253LEU HD2312497 3.452 6.882 8.461 0.4170 2.2737 -0.9036 253LEU C12498 3.112 6.675 8.072 0.2270 0.2484 0.9140 253LEU O12499 3.134 6.685 7.950 -0.1348 0.3331 0.1477 254VAL N12500 3.017 6.582 8.104 0.2041 -0.4104 0.6563 254VAL HN12501 2.996 6.577 8.202 3.2770 1.4036 1.5183 254VAL CA12502 2.938 6.503 8.007 -0.9469 -0.3728 0.2674 254VAL HA12503 3.011 6.464 7.937 -1.0707 0.5477 -0.3877 254VAL CB12504 2.849 6.398 8.073 -0.1348 -0.5356 -0.0056 254VAL HB12505 2.791 6.440 8.158 0.3572 0.9038 -0.3540 254VAL CG112506 2.767 6.321 7.970 0.0988 0.1171 -0.0474 254VAL HG1112507 2.716 6.232 8.014 -0.4235 0.4754 0.0899 254VAL HG1212508 2.827 6.282 7.885 2.1287 0.8262 0.9907 254VAL HG1312509 2.692 6.388 7.923 1.8040 0.8677 -1.7788 254VAL CG212510 2.943 6.301 8.148 -0.2803 -0.5760 -0.0259 254VAL HG2112511 3.006 6.346 8.227 0.0603 -4.3281 2.0590 254VAL HG2212512 2.994 6.231 8.079 -1.8484 -0.8573 -0.9545 254VAL HG2312513 2.877 6.228 8.200 -1.5392 1.9311 2.1505 254VAL C12514 2.847 6.590 7.921 0.6303 0.4697 0.2383 254VAL O12515 2.841 6.573 7.795 0.0273 0.2835 0.1806 255VAL N12516 2.779 6.687 7.981 0.5143 0.2781 -0.2693 255VAL HN12517 2.775 6.689 8.081 -1.2433 -0.2455 -0.3007 255VAL CA12518 2.706 6.786 7.911 -0.1520 -0.0234 0.6959 255VAL HA12519 2.643 6.738 7.837 1.3776 0.1121 -0.7691 255VAL CB12520 2.632 6.864 8.016 -0.1047 -0.7882 -0.1084 255VAL HB12521 2.697 6.896 8.100 -1.7487 -1.5877 1.5618 255VAL CG112522 2.571 6.994 7.963 -0.0466 -1.1520 0.0615 255VAL HG1112523 2.513 6.979 7.870 -2.8141 1.0337 1.2892 255VAL HG1212524 2.652 7.063 7.933 -1.5067 -0.0736 -1.5715 255VAL HG1312525 2.517 7.051 8.042 -1.4803 -3.5244 0.9052 255VAL CG212526 2.519 6.776 8.071 -0.2269 0.2280 0.3273 255VAL HG2112527 2.437 6.770 7.997 0.6136 1.4893 -0.7413 255VAL HG2212528 2.477 6.825 8.162 -1.2140 -1.9958 1.1402 255VAL HG2312529 2.554 6.675 8.103 -0.9924 0.7246 2.9713 255VAL C12530 2.794 6.876 7.817 -0.3858 0.5887 0.1603 255VAL O12531 2.758 6.910 7.703 0.2671 -0.4725 0.1262 256THR N12532 2.912 6.920 7.865 -0.5246 0.1421 -0.0955 256THR HN12533 2.944 6.897 7.957 -0.0718 1.8205 0.2112 256THR CA12534 3.007 7.002 7.784 -0.0546 1.0680 0.0174 256THR HA12535 2.946 7.083 7.747 -1.4397 0.1756 0.2584 256THR CB12536 3.116 7.062 7.864 0.1632 0.3170 0.2798 256THR HB12537 3.159 6.977 7.921 -1.5862 -1.8111 -1.4059 256THR OG112538 3.062 7.157 7.958 0.2203 0.1320 -0.2439 256THR HG112539 3.058 7.109 8.041 -0.6907 0.9402 0.2085 256THR CG212540 3.220 7.137 7.772 0.3882 -0.0227 0.2506 256THR HG2112541 3.282 7.064 7.715 0.8114 1.0941 -0.7500 256THR HG2212542 3.288 7.195 7.838 0.8788 -1.6302 1.2254 256THR HG2312543 3.167 7.204 7.701 0.5040 -1.1415 -0.9408 256THR C12544 3.057 6.912 7.665 -0.5538 0.4891 -0.7889 256THR O12545 3.048 6.956 7.552 0.1112 -0.4723 -0.0903 257PHE N12546 3.101 6.784 7.693 -0.2125 -0.0825 0.2746 257PHE HN12547 3.096 6.753 7.788 0.1093 -0.5749 0.1306 257PHE CA12548 3.136 6.692 7.586 0.8263 -0.2057 -0.4474 257PHE HA12549 3.219 6.740 7.536 1.9328 -0.2717 1.2630 257PHE CB12550 3.182 6.557 7.646 -0.2580 0.1756 0.0518 257PHE HB112551 3.098 6.515 7.705 -0.2341 0.7076 0.4748 257PHE HB212552 3.274 6.578 7.706 0.9893 1.9391 -2.3038 257PHE CG12553 3.225 6.454 7.540 -0.2255 0.2671 -0.5833 257PHE CD112554 3.150 6.334 7.515 -0.0974 -0.2173 -0.5124 257PHE HD112555 3.059 6.329 7.572 -1.6295 3.7686 -2.2775 257PHE CE112556 3.193 6.247 7.418 -0.0797 0.2210 0.2355 257PHE HE112557 3.136 6.161 7.383 1.5217 0.3438 -3.1141 257PHE CZ12558 3.301 6.278 7.333 -0.3419 -0.1500 -0.5409 257PHE HZ12559 3.331 6.207 7.257 -2.4463 -0.2764 -1.3247 257PHE CD212560 3.341 6.479 7.464 -0.3056 0.8075 -0.5052 257PHE HD212561 3.404 6.559 7.500 -0.0108 0.1201 0.5601 257PHE CE212562 3.392 6.385 7.371 -0.1413 -0.1649 0.3042 257PHE HE212563 3.479 6.406 7.311 -1.0691 0.4729 -0.8524 257PHE C12564 3.019 6.670 7.482 0.1974 -0.1696 0.3620 257PHE O12565 3.042 6.692 7.367 0.7292 0.1144 0.2734 258ALA N12566 2.894 6.638 7.518 -0.5757 0.4382 0.2238 258ALA HN12567 2.876 6.619 7.614 -3.6898 -1.3618 -0.5832 258ALA CA12568 2.777 6.649 7.435 0.6829 -0.2749 -0.1926 258ALA HA12569 2.780 6.585 7.347 -2.0244 -0.2901 -0.3529 258ALA CB12570 2.668 6.601 7.524 0.4479 -0.5443 0.0279 258ALA HB112571 2.689 6.498 7.559 0.8125 -1.7878 -3.4156 258ALA HB212572 2.567 6.607 7.478 0.3954 3.9905 0.2024 258ALA HB312573 2.657 6.670 7.610 -0.8251 -1.3077 0.4899 258ALA C12574 2.751 6.781 7.361 0.2341 0.6872 0.0794 258ALA O12575 2.717 6.774 7.242 -0.2924 0.2243 -0.1367 259LEU N12576 2.753 6.899 7.422 0.4550 0.1946 -0.0001 259LEU HN12577 2.768 6.904 7.521 1.1487 1.5702 -0.1564 259LEU CA12578 2.715 7.026 7.352 -0.5502 0.3216 -0.4238 259LEU HA12579 2.627 7.009 7.291 -0.6178 -1.1279 0.0280 259LEU CB12580 2.683 7.130 7.459 0.1729 0.0221 -0.4228 259LEU HB112581 2.685 7.229 7.410 3.8973 0.6431 0.6518 259LEU HB212582 2.759 7.129 7.540 -0.7706 -2.1210 0.5237 259LEU CG12583 2.543 7.105 7.529 -0.0283 -0.4769 -0.3439 259LEU HG12584 2.542 7.006 7.578 -0.7727 -0.5640 -0.5272 259LEU CD112585 2.534 7.208 7.650 -0.0544 -0.7272 0.1126 259LEU HD1112586 2.615 7.177 7.721 -0.1305 -2.5533 -0.5472 259LEU HD1212587 2.438 7.212 7.706 -0.7828 -1.6178 -1.0333 259LEU HD1312588 2.561 7.307 7.610 0.7117 -2.3649 -3.8454 259LEU CD212589 2.425 7.122 7.438 0.1955 -0.0687 0.5490 259LEU HD2112590 2.420 7.035 7.370 -0.8908 0.6545 -0.3311 259LEU HD2212591 2.432 7.214 7.376 0.8671 0.3285 1.1865 259LEU HD2312592 2.330 7.120 7.496 0.0558 -0.6800 0.3037 259LEU C12593 2.827 7.066 7.249 -0.1215 -0.0740 -0.5405 259LEU O12594 2.808 7.122 7.139 -0.2374 0.1790 -0.2625 260CYS N12595 2.961 7.049 7.280 -0.4723 -0.0133 0.3369 260CYS HN12596 2.985 7.021 7.373 0.5847 -0.5474 -0.0716 260CYS CA12597 3.078 7.075 7.189 -0.7355 0.1517 -0.1191 260CYS HA12598 3.068 7.180 7.165 -1.3740 -0.2301 -1.6141 260CYS CB12599 3.218 7.068 7.264 -0.6497 -0.1912 0.0175 260CYS HB112600 3.296 7.115 7.200 -2.2325 1.1146 -1.0344 260CYS HB212601 3.234 6.960 7.286 1.6261 -0.0316 -0.5999 260CYS SG12602 3.237 7.173 7.412 0.1209 -0.2201 -0.2779 260CYS HG112603 3.146 7.109 7.485 0.3012 -1.6805 -1.3015 260CYS C12604 3.075 6.996 7.058 -0.1066 -0.7113 -0.6591 260CYS O12605 3.099 7.052 6.948 -0.0434 -0.3534 -0.3215 261TRP N12606 3.028 6.870 7.067 -0.4546 -0.3454 0.3937 261TRP HN12607 2.997 6.838 7.156 0.1740 -3.7958 -0.4890 261TRP CA12608 3.029 6.783 6.945 -0.5680 0.9047 0.1552 261TRP HA12609 3.101 6.816 6.871 -3.6894 0.5268 -3.3778 261TRP CB12610 3.062 6.640 6.990 0.1839 0.6991 -0.4393 261TRP HB112611 3.044 6.562 6.913 -0.7224 0.2227 0.2301 261TRP HB212612 3.002 6.618 7.081 -0.1521 -0.0315 -0.8286 261TRP CG12613 3.209 6.630 7.019 0.0054 0.3754 0.9476 261TRP CD112614 3.277 6.632 7.141 -0.6724 -0.4609 -0.0388 261TRP HD112615 3.229 6.643 7.237 -0.1387 -0.8772 0.2818 261TRP NE112616 3.416 6.645 7.115 0.2995 -0.3057 -0.0639 261TRP HE112617 3.484 6.614 7.178 -2.1306 -1.6065 2.1035 261TRP CE212618 3.433 6.651 6.978 -0.9123 -0.4864 -0.2308 261TRP CD212619 3.306 6.653 6.913 -0.2729 0.1410 -0.3109 261TRP CE312620 3.309 6.659 6.769 0.3742 0.5328 -0.0864 261TRP HE312621 3.217 6.661 6.712 -0.1475 1.8573 0.7367 261TRP CZ312622 3.432 6.662 6.700 -0.0923 0.2349 0.4514 261TRP HZ312623 3.430 6.674 6.592 0.5209 1.5551 0.5602 261TRP CZ212624 3.551 6.657 6.903 0.5967 0.5586 -0.2807 261TRP HZ212625 3.649 6.652 6.947 1.3897 2.6493 -1.6718 261TRP CH212626 3.551 6.651 6.765 0.0197 0.0180 0.3743 261TRP HH212627 3.646 6.659 6.715 0.3857 0.3636 1.1048 261TRP C12628 2.902 6.793 6.863 -0.4738 0.2270 0.2616 261TRP O12629 2.891 6.750 6.749 -0.0781 0.0378 0.5002 262MET N12630 2.798 6.854 6.928 0.3365 -0.2284 -0.0447 262MET HN12631 2.828 6.904 7.009 -0.3324 0.6853 -0.3545 262MET CA12632 2.661 6.879 6.870 0.5199 -0.5331 -0.0066 262MET HA12633 2.620 6.779 6.867 0.0516 -0.3251 -0.7119 262MET CB12634 2.564 6.959 6.954 0.1802 -0.3535 -0.4239 262MET HB112635 2.627 7.046 6.982 0.3894 1.1999 -5.0005 262MET HB212636 2.543 6.889 7.038 0.3302 -1.5855 -1.4016 262MET CG12637 2.427 7.007 6.896 0.2152 -0.2069 0.2586 262MET HG112638 2.386 6.916 6.849 0.1407 0.4201 -0.9407 262MET HG212639 2.424 7.069 6.804 -0.9281 -1.7791 -0.8007 262MET SD12640 2.305 7.051 7.018 0.1578 0.1846 -0.0547 262MET CE12641 2.393 7.210 7.054 -0.2427 0.4186 0.0502 262MET HE112642 2.332 7.281 7.114 2.0776 2.6131 -0.0188 262MET HE212643 2.422 7.269 6.964 0.3910 1.1581 0.7195 262MET HE312644 2.482 7.180 7.113 -0.0253 0.7119 -0.1238 262MET C12645 2.648 6.934 6.726 -0.4898 -0.8157 0.3319 262MET O12646 2.575 6.867 6.648 0.3067 -0.0004 -0.4586 263PRO N12647 2.713 7.031 6.673 0.3284 -0.4464 -0.1806 263PRO CD12648 2.791 7.132 6.743 -0.6130 -0.0041 -0.0664 263PRO HD112649 2.866 7.087 6.813 -2.5851 -0.8051 1.6609 263PRO HD212650 2.730 7.206 6.799 1.3767 1.0969 0.7882 263PRO CA12651 2.698 7.065 6.530 0.4306 0.2235 -1.0957 263PRO HA12652 2.597 7.061 6.493 0.2934 0.4985 -0.7619 263PRO CB12653 2.747 7.209 6.517 0.2099 1.2043 -0.0147 263PRO HB112654 2.659 7.273 6.541 -1.7280 -0.9803 -0.8639 263PRO HB212655 2.769 7.230 6.410 -1.6592 1.0216 -0.4779 263PRO CG12656 2.853 7.221 6.628 0.6218 -0.0814 0.0248 263PRO HG112657 2.946 7.183 6.580 0.1391 0.4099 -1.3300 263PRO HG212658 2.876 7.322 6.669 -1.4240 -0.6832 3.0234 263PRO C12659 2.770 6.961 6.441 -0.5855 0.1008 -0.5156 263PRO O12660 2.707 6.935 6.339 0.2776 0.1311 -0.1674 264TYR N12661 2.893 6.913 6.475 -0.5013 0.3013 0.5694 264TYR HN12662 2.938 6.928 6.563 0.7471 1.2076 -0.1989 264TYR CA12663 2.960 6.814 6.394 -0.2428 0.0550 -0.3490 264TYR HA12664 2.976 6.855 6.295 1.5524 0.7125 0.1769 264TYR CB12665 3.098 6.777 6.453 0.2829 0.3277 -0.0099 264TYR HB112666 3.089 6.747 6.560 -1.1034 -0.5029 -0.3505 264TYR HB212667 3.156 6.872 6.456 -0.0677 0.5331 0.2579 264TYR CG12668 3.176 6.677 6.365 0.0017 -0.3453 -0.1064 264TYR CD112669 3.182 6.540 6.398 0.4738 -0.4252 -0.0169 264TYR HD112670 3.117 6.501 6.475 -1.5516 1.2884 -0.7553 264TYR CE112671 3.260 6.455 6.316 -1.1504 -0.3854 0.5786 264TYR HE112672 3.254 6.349 6.340 -1.0331 -0.4024 0.5299 264TYR CZ12673 3.343 6.511 6.215 -0.5924 0.2178 0.4297 264TYR OH12674 3.430 6.431 6.135 0.2844 0.3549 -0.0942 264TYR HH12675 3.429 6.337 6.157 1.9432 -0.1001 -1.7659 264TYR CD212676 3.253 6.725 6.257 0.5941 -0.4126 0.0918 264TYR HD212677 3.249 6.832 6.242 -0.1792 -0.2762 1.0957 264TYR CE212678 3.339 6.644 6.190 0.1088 0.4731 -0.1947 264TYR HE212679 3.399 6.676 6.106 -1.5763 0.5292 -1.4370 264TYR C12680 2.877 6.690 6.375 -0.5450 0.1665 0.3657 264TYR O12681 2.844 6.643 6.262 -0.0900 -1.2841 -0.5375 265HSD N12682 2.817 6.646 6.485 -0.9777 -0.2139 -0.3139 265HSD HN12683 2.838 6.680 6.576 1.1798 -1.9761 -0.0757 265HSD CA12684 2.725 6.534 6.489 -0.6082 -0.1134 0.5018 265HSD HA12685 2.764 6.445 6.442 0.0721 -1.4453 3.3184 265HSD CB12686 2.711 6.494 6.643 0.1102 -0.6763 0.3825 265HSD HB112687 2.621 6.430 6.653 -1.3436 0.8922 -1.7683 265HSD HB212688 2.704 6.590 6.699 0.8726 -1.2345 1.4891 265HSD ND112689 2.834 6.378 6.835 0.2875 0.4461 0.4331 265HSD HD112690 2.784 6.411 6.915 -0.8770 0.0270 -0.1034 265HSD CG12691 2.822 6.418 6.702 -0.2992 0.4775 0.2491 265HSD CE112692 2.938 6.288 6.845 -0.6719 0.7642 0.2917 265HSD HE112693 2.961 6.239 6.940 -4.0431 -0.3662 0.6837 265HSD NE212694 2.997 6.270 6.731 -0.0881 -0.0689 0.7401 265HSD CD212695 2.923 6.349 6.640 0.9467 0.8828 -0.6349 265HSD HD212696 2.943 6.359 6.534 0.5248 1.8086 -0.6342 265HSD C12697 2.586 6.563 6.414 0.6993 0.7044 -0.6329 265HSD O12698 2.542 6.477 6.333 0.0176 -0.1394 -0.4128 266LEU N12699 2.523 6.684 6.434 -0.1174 -0.9076 0.5145 266LEU HN12700 2.563 6.745 6.503 2.1092 -1.1167 -0.5050 266LEU CA12701 2.406 6.731 6.365 0.1522 0.0275 -0.1254 266LEU HA12702 2.328 6.660 6.389 -0.7668 0.1868 -2.3848 266LEU CB12703 2.345 6.866 6.405 -0.2448 0.0488 -0.4566 266LEU HB112704 2.427 6.940 6.391 -1.0357 0.8252 -1.1104 266LEU HB212705 2.339 6.849 6.514 1.5226 -0.6864 -0.4555 266LEU CG12706 2.210 6.917 6.342 0.2550 0.3059 0.5013 266LEU HG12707 2.223 6.956 6.239 -1.7731 1.0315 0.4688 266LEU CD112708 2.099 6.808 6.330 0.1726 0.2141 0.7505 266LEU HD1112709 2.001 6.858 6.315 0.5813 0.8681 0.2240 266LEU HD1212710 2.091 6.740 6.418 -0.8965 0.2213 0.6708 266LEU HD1312711 2.111 6.746 6.239 -2.1611 -1.4634 1.5006 266LEU CD212712 2.158 7.028 6.427 0.0148 -0.1144 0.0062 266LEU HD2112713 2.164 7.129 6.380 -0.8965 0.2024 0.5399 266LEU HD2212714 2.209 7.034 6.526 -1.0052 -0.6917 0.5791 266LEU HD2312715 2.051 7.027 6.454 -0.2525 -1.7648 -1.0240 266LEU C12716 2.415 6.721 6.220 -0.5370 -1.0824 0.4316 266LEU O12717 2.328 6.662 6.165 0.2080 0.4065 0.4505 267VAL N12718 2.518 6.777 6.151 -0.2614 0.0245 -0.3868 267VAL HN12719 2.589 6.822 6.203 -1.0256 -0.3674 1.0609 267VAL CA12720 2.537 6.771 6.010 0.1179 -0.2359 0.3201 267VAL HA12721 2.445 6.800 5.962 0.6644 -0.4284 -0.9019 267VAL CB12722 2.625 6.874 5.954 -0.8502 -0.8626 0.3323 267VAL HB12723 2.731 6.863 5.984 -0.6166 -1.0525 -0.5231 267VAL CG112724 2.627 6.876 5.800 -0.6451 0.1165 0.2975 267VAL HG1112725 2.710 6.935 5.755 -0.0250 -0.9423 0.0117 267VAL HG1212726 2.528 6.909 5.762 -1.6215 -1.0801 1.6867 267VAL HG1312727 2.654 6.771 5.772 -1.0650 0.1933 -0.4261 267VAL CG212728 2.575 7.019 5.992 1.0278 -0.2893 -0.2078 267VAL HG2112729 2.580 7.041 6.100 0.1415 1.3609 -0.4821 267VAL HG2212730 2.467 7.033 5.969 1.6626 1.2568 -2.6135 267VAL HG2312731 2.634 7.097 5.940 0.5985 -0.5102 -1.0482 267VAL C12732 2.566 6.630 5.956 -0.1378 0.5099 -0.1022 267VAL O12733 2.506 6.583 5.857 -1.6712 -0.0917 -0.1990 268LYS N12734 2.653 6.551 6.027 0.0935 -0.1102 0.1891 268LYS HN12735 2.712 6.581 6.101 2.3800 -1.3414 -1.0236 268LYS CA12736 2.670 6.410 6.002 -0.6876 0.2898 -0.2280 268LYS HA12737 2.713 6.405 5.902 0.7237 -0.1655 0.3766 268LYS CB12738 2.786 6.349 6.090 -0.4401 -0.9258 0.1966 268LYS HB112739 2.771 6.239 6.089 0.2064 -1.0664 2.2840 268LYS HB212740 2.775 6.387 6.194 -0.9615 0.6963 -0.4199 268LYS CG12741 2.927 6.374 6.033 -0.2986 -0.4240 -0.0517 268LYS HG112742 2.959 6.478 6.008 0.8504 -0.9200 -0.7558 268LYS HG212743 2.932 6.334 5.930 -0.8183 0.1332 -0.2985 268LYS CD12744 3.037 6.313 6.123 0.5921 0.1590 -0.6102 268LYS HD112745 3.038 6.358 6.224 1.2894 -1.3007 0.0575 268LYS HD212746 3.134 6.339 6.076 0.2688 1.1424 -0.7650 268LYS CE12747 3.037 6.160 6.136 0.1443 0.7334 0.0728 268LYS HE112748 3.027 6.122 6.032 -1.3323 -1.7175 1.0308 268LYS HE212749 2.950 6.124 6.195 0.6377 -2.0945 -0.7975 268LYS NZ12750 3.162 6.109 6.192 -0.2425 0.5869 -0.0473 268LYS HZ112751 3.177 6.129 6.293 2.9565 -1.0209 -0.0882 268LYS HZ212752 3.244 6.147 6.140 0.2132 -0.2944 0.0133 268LYS HZ312753 3.173 6.006 6.192 0.0982 0.6113 -1.2474 268LYS C12754 2.549 6.315 5.999 0.7902 -0.6484 0.3826 268LYS O12755 2.515 6.234 5.915 0.5489 0.1221 0.1651 269THR N12756 2.470 6.339 6.104 0.5545 0.3862 0.3648 269THR HN12757 2.505 6.401 6.174 0.7419 -0.0736 0.6836 269THR CA12758 2.338 6.277 6.123 -0.5233 -1.0744 -0.7330 269THR HA12759 2.350 6.170 6.112 3.9654 -0.8143 -0.1636 269THR CB12760 2.290 6.323 6.266 0.1524 -0.4590 -0.0460 269THR HB12761 2.278 6.431 6.289 -1.1237 -0.2382 -1.5972 269THR OG112762 2.378 6.265 6.359 -0.7236 -0.1218 0.1756 269THR HG112763 2.458 6.311 6.331 -1.8724 1.7172 -0.2871 269THR CG212764 2.151 6.251 6.287 -0.5058 -0.0225 -0.2159 269THR HG2112765 2.065 6.297 6.233 -0.0705 1.4827 0.3082 269THR HG2212766 2.125 6.266 6.394 -0.6994 -1.3657 -0.0613 269THR HG2312767 2.155 6.142 6.267 0.8147 0.0287 -0.3152 269THR C12768 2.236 6.325 6.017 -0.6133 0.0003 0.6680 269THR O12769 2.163 6.244 5.956 0.1753 -0.3439 0.6923 270LEU N12770 2.232 6.457 5.977 -0.1705 0.0469 -0.0429 270LEU HN12771 2.279 6.525 6.032 -1.2636 -0.2101 1.2522 270LEU CA12772 2.160 6.500 5.857 0.1820 -0.3835 -0.4572 270LEU HA12773 2.054 6.482 5.869 -0.2277 2.1285 0.0978 270LEU CB12774 2.168 6.657 5.843 -0.6902 -0.3093 -0.1424 270LEU HB112775 2.143 6.699 5.744 0.0302 2.9714 0.9389 270LEU HB212776 2.274 6.680 5.864 -0.9777 0.8120 0.1320 270LEU CG12777 2.081 6.742 5.948 -0.1299 0.1344 -0.1462 270LEU HG12778 2.072 6.702 6.051 -1.6949 2.8457 0.8664 270LEU CD112779 2.148 6.878 5.954 -0.5246 0.2089 0.3581 270LEU HD1112780 2.176 6.916 5.854 -0.9281 2.3446 0.9972 270LEU HD1212781 2.237 6.885 6.021 -0.9422 -1.8496 1.1862 270LEU HD1312782 2.083 6.955 6.002 1.7227 2.8349 -0.5367 270LEU CD212783 1.933 6.762 5.898 -0.4774 0.5289 -0.1676 270LEU HD2112784 1.935 6.799 5.794 0.3076 1.9405 0.3313 270LEU HD2212785 1.884 6.839 5.961 0.7946 0.3478 1.0897 270LEU HD2312786 1.875 6.667 5.899 -0.2051 0.3610 0.0683 270LEU C12787 2.200 6.428 5.724 0.0656 0.5186 0.1730 270LEU O12788 2.111 6.399 5.645 0.0619 0.1848 0.7821 271TYR N12789 2.332 6.402 5.703 -0.1406 0.1205 -0.3744 271TYR HN12790 2.386 6.452 5.771 2.4509 -0.2514 -1.9864 271TYR CA12791 2.382 6.348 5.582 -0.1990 0.0090 0.2328 271TYR HA12792 2.340 6.398 5.496 -1.7942 0.7724 1.4182 271TYR CB12793 2.541 6.362 5.586 0.7832 0.0982 0.6047 271TYR HB112794 2.583 6.336 5.685 2.3040 -0.1683 -0.0852 271TYR HB212795 2.571 6.464 5.555 -0.6599 0.5603 0.6313 271TYR CG12796 2.606 6.276 5.480 -0.2596 -0.5949 0.2128 271TYR CD112797 2.582 6.294 5.345 0.0512 0.4479 0.2144 271TYR HD112798 2.504 6.359 5.307 0.7947 0.3454 -1.5903 271TYR CE112799 2.652 6.208 5.248 0.7821 -0.0604 -0.3008 271TYR HE112800 2.639 6.207 5.141 -0.3843 0.7475 -0.1764 271TYR CZ12801 2.743 6.113 5.296 -0.3985 0.2580 0.3179 271TYR OH12802 2.826 6.035 5.208 -0.0946 -0.1038 -0.1919 271TYR HH12803 2.774 6.016 5.130 1.2772 -1.1816 -0.8871 271TYR CD212804 2.699 6.183 5.524 0.1381 -0.8004 -0.2857 271TYR HD212805 2.726 6.184 5.629 0.6435 0.0580 -0.4110 271TYR CE212806 2.762 6.102 5.432 -0.1203 -0.4765 0.0359 271TYR HE212807 2.843 6.039 5.468 -0.3329 -1.3777 -1.0048 271TYR C12808 2.346 6.204 5.575 0.6620 0.0127 -0.0560 271TYR O12809 2.306 6.153 5.467 -0.6052 -0.1357 -0.7418 272MET N12810 2.345 6.131 5.688 -0.2068 -0.0989 0.0198 272MET HN12811 2.386 6.167 5.771 -0.9522 2.2094 -0.5638 272MET CA12812 2.301 5.995 5.705 -0.3178 -0.4881 -0.2751 272MET HA12813 2.355 5.931 5.636 -2.3206 -2.0834 -0.4880 272MET CB12814 2.335 5.940 5.848 -0.4471 0.4125 0.6778 272MET HB112815 2.279 5.844 5.855 0.8156 -0.3510 0.6245 272MET HB212816 2.295 6.008 5.926 0.5810 -0.3023 1.8534 272MET CG12817 2.483 5.912 5.872 -0.3990 0.5417 -0.3202 272MET HG112818 2.544 6.002 5.851 0.6579 0.3645 1.7379 272MET HG212819 2.525 5.837 5.801 2.2711 0.8211 0.8662 272MET SD12820 2.524 5.854 6.047 0.2116 -0.2055 -0.2618 272MET CE12821 2.688 5.933 6.027 -0.0291 0.8722 -0.6183 272MET HE112822 2.667 6.040 6.009 -2.6645 0.4812 -0.2887 272MET HE212823 2.738 5.889 5.938 1.8901 0.2352 0.6884 272MET HE312824 2.752 5.921 6.117 -1.6266 -3.5541 0.1876 272MET C12825 2.158 5.970 5.667 0.1442 -0.1650 -0.1976 272MET O12826 2.124 5.888 5.586 -0.2095 0.0499 0.0448 273LEU N12827 2.065 6.052 5.721 0.3609 0.8149 -0.1717 273LEU HN12828 2.103 6.120 5.783 -0.9421 1.7768 -0.3859 273LEU CA12829 1.928 6.059 5.684 -0.0046 0.1879 -0.2008 273LEU HA12830 1.887 5.959 5.691 0.8637 -0.2292 -0.8534 273LEU CB12831 1.852 6.151 5.770 0.1036 0.1391 -0.3017 273LEU HB112832 1.749 6.182 5.740 0.8802 2.7795 -0.5555 273LEU HB212833 1.909 6.246 5.774 0.5724 0.0995 -3.5926 273LEU CG12834 1.825 6.097 5.918 -0.2945 -0.0740 0.0325 273LEU HG12835 1.926 6.083 5.963 -0.6691 2.0065 1.6992 273LEU CD112836 1.753 6.204 5.999 0.2005 0.0638 0.2460 273LEU HD1112837 1.658 6.214 5.941 0.3505 -0.2233 -0.0512 273LEU HD1212838 1.804 6.302 5.983 0.9199 -0.3633 -0.0875 273LEU HD1312839 1.719 6.174 6.101 -1.5583 -1.9605 -0.8457 273LEU CD212840 1.741 5.963 5.941 -0.6731 -0.2263 -0.5379 273LEU HD2112841 1.633 5.979 5.922 -0.6853 -0.8431 -1.0299 273LEU HD2212842 1.750 5.938 6.049 -2.0949 0.7665 -0.1621 273LEU HD2312843 1.774 5.871 5.887 1.8027 0.1983 0.1149 273LEU C12844 1.901 6.098 5.540 0.3046 -1.0801 -0.3434 273LEU O12845 1.824 6.043 5.473 -0.5282 -0.1188 0.3729 274GLY N12846 1.965 6.205 5.490 -0.2457 0.0236 0.0997 274GLY HN12847 2.018 6.263 5.552 -0.0596 -0.4534 0.3875 274GLY CA12848 1.955 6.244 5.354 -0.2174 -0.3218 0.5821 274GLY HA112849 2.008 6.337 5.340 -0.6830 -0.0115 0.8629 274GLY HA212850 1.852 6.269 5.334 -1.3715 -3.6832 1.6906 274GLY C12851 2.000 6.144 5.245 -0.7467 0.9661 0.2121 274GLY O12852 1.942 6.134 5.141 0.1287 0.7703 0.3145 275SER N12853 2.108 6.067 5.271 0.3602 0.3433 -0.1879 275SER HN12854 2.160 6.087 5.354 -0.4299 0.3855 0.2984 275SER CA12855 2.149 5.951 5.191 -0.7933 0.3823 0.4414 275SER HA12856 2.171 5.973 5.087 -0.7962 0.4300 0.4507 275SER CB12857 2.276 5.886 5.249 0.1962 0.2530 -0.1321 275SER HB112858 2.311 5.803 5.184 -2.9636 -0.2038 -1.4313 275SER HB212859 2.262 5.837 5.347 1.9265 -1.0131 -0.4633 275SER OG12860 2.376 5.987 5.266 0.3208 -0.1987 -0.1448 275SER HG112861 2.366 6.032 5.351 1.4520 -0.4813 0.1610 275SER C12862 2.044 5.840 5.182 -0.1188 0.1269 0.2690 275SER O12863 2.023 5.782 5.077 -0.0966 -0.2951 -0.1693 276LEU N12864 1.976 5.808 5.296 -0.0335 -0.2007 0.3349 276LEU HN12865 2.002 5.850 5.382 0.6130 -1.8035 0.9550 276LEU CA12866 1.859 5.721 5.310 -0.0811 0.0706 0.3520 276LEU HA12867 1.885 5.630 5.258 -1.2495 0.3104 -0.7081 276LEU CB12868 1.836 5.700 5.459 0.0743 0.1918 0.1139 276LEU HB112869 1.737 5.650 5.472 0.3324 -0.2800 0.2876 276LEU HB212870 1.831 5.800 5.508 0.5206 0.4441 -0.3431 276LEU CG12871 1.952 5.612 5.523 0.1234 -0.2317 0.0898 276LEU HG12872 2.054 5.654 5.507 0.5221 -0.9688 0.6239 276LEU CD112873 1.942 5.621 5.681 0.1889 0.0491 0.3535 276LEU HD1112874 1.838 5.600 5.714 0.1955 0.1779 0.4590 276LEU HD1212875 1.976 5.719 5.720 -0.9611 0.4537 0.4014 276LEU HD1312876 2.014 5.550 5.727 -0.7669 -1.1168 0.1095 276LEU CD212877 1.959 5.465 5.476 0.6230 0.3910 0.3051 276LEU HD2112878 1.864 5.417 5.504 0.7240 -0.0709 -0.1343 276LEU HD2212879 2.034 5.405 5.532 2.0750 -0.4676 -2.3695 276LEU HD2312880 1.994 5.456 5.371 0.2921 0.8262 0.1533 276LEU C12881 1.733 5.775 5.241 0.8979 -0.2844 0.1714 276LEU O12882 1.663 5.694 5.182 -0.4628 -0.4695 -0.1133 277LEU N12883 1.695 5.910 5.250 0.0539 -0.2994 -0.0907 277LEU HN12884 1.749 5.974 5.303 -0.7802 1.1580 -0.9583 277LEU CA12885 1.558 5.949 5.216 -0.7125 -0.5642 -0.0149 277LEU HA12886 1.494 5.866 5.193 0.5485 -1.1921 -1.4549 277LEU CB12887 1.500 6.014 5.352 0.4109 -0.1247 -0.7663 277LEU HB112888 1.400 6.050 5.319 0.0341 0.0273 0.4888 277LEU HB212889 1.572 6.099 5.359 2.0239 -1.2941 -2.3820 277LEU CG12890 1.497 5.927 5.479 -0.4872 -0.0857 -1.0710 277LEU HG12891 1.590 5.867 5.475 -1.0162 -0.9005 -1.4640 277LEU CD112892 1.488 6.014 5.603 0.3382 0.2584 -0.6684 277LEU HD1112893 1.394 6.072 5.595 0.0550 -0.2630 -1.1098 277LEU HD1212894 1.568 6.091 5.600 -0.7342 1.5182 1.0222 277LEU HD1312895 1.484 5.954 5.697 -0.7105 2.8476 1.0612 277LEU CD212896 1.376 5.828 5.458 -0.4971 0.0095 -0.2547 277LEU HD2112897 1.369 5.751 5.538 -0.8924 0.0747 -0.2268 277LEU HD2212898 1.408 5.789 5.360 1.4644 2.2142 -0.5826 277LEU HD2312899 1.296 5.905 5.451 1.0668 1.7493 -0.0129 277LEU C12900 1.548 6.051 5.108 -0.1803 -0.7697 0.1016 277LEU O12901 1.434 6.090 5.067 0.0195 0.1393 -0.2490 278HSD N12902 1.665 6.113 5.071 0.1540 -0.5110 0.4521 278HSD HN12903 1.747 6.079 5.115 0.6199 -1.3108 -0.9587 278HSD CA12904 1.681 6.223 4.978 0.0347 -0.0413 -0.6035 278HSD HA12905 1.787 6.239 4.970 -0.0716 -0.1548 -3.0518 278HSD CB12906 1.632 6.191 4.833 -0.0913 -0.2093 0.7213 278HSD HB112907 1.533 6.140 4.841 -1.3147 1.3350 -2.6471 278HSD HB212908 1.705 6.120 4.790 -1.7793 -2.5796 1.5321 278HSD ND112909 1.489 6.356 4.730 0.2330 0.0320 -0.1451 278HSD HD112910 1.423 6.302 4.782 2.5205 -3.6847 -0.7461 278HSD CG12911 1.619 6.321 4.749 -0.1417 -0.2036 -0.8278 278HSD CE112912 1.481 6.447 4.632 -0.0438 -0.1327 0.0664 278HSD HE112913 1.388 6.484 4.589 -0.1335 -0.9920 -0.5120 278HSD NE212914 1.599 6.478 4.589 -0.1237 0.2634 0.0383 278HSD CD212915 1.685 6.397 4.662 0.5867 0.4318 -0.4564 278HSD HD212916 1.791 6.390 4.642 1.1016 3.4245 0.6663 278HSD C12917 1.632 6.358 5.024 -0.3877 -0.0384 -0.4570 278HSD O12918 1.512 6.388 5.033 0.1203 -0.3323 -0.0695 279TRP N12919 1.730 6.458 5.047 -0.3274 0.6072 -0.4077 279TRP HN12920 1.821 6.418 5.039 -1.4096 -1.8256 -1.4834 279TRP CA12921 1.712 6.591 5.081 0.0817 -0.2095 -0.5284 279TRP HA12922 1.612 6.601 5.118 0.9085 0.5069 1.6691 279TRP CB12923 1.815 6.645 5.188 -0.0892 -0.1625 0.3776 279TRP HB112924 1.794 6.753 5.199 0.8880 0.0241 0.5209 279TRP HB212925 1.918 6.638 5.147 0.0679 -0.5883 0.8417 279TRP CG12926 1.829 6.589 5.327 0.6814 -0.6601 -0.3603 279TRP CD112927 1.936 6.603 5.408 0.3692 -1.2545 -0.2838 279TRP HD112928 2.039 6.626 5.383 0.2149 -1.1781 -0.8510 279TRP NE112929 1.906 6.553 5.535 0.0482 0.0195 -0.0956 279TRP HE112930 1.974 6.547 5.605 0.5621 -2.0711 -0.7056 279TRP CE212931 1.779 6.503 5.535 -0.1683 -0.7341 -0.2014 279TRP CD212932 1.726 6.524 5.406 0.1626 0.6280 -0.0031 279TRP CE312933 1.595 6.489 5.379 -0.1414 -0.2683 0.7354 279TRP HE312934 1.544 6.507 5.285 0.2561 2.2106 0.9291 279TRP CZ312935 1.525 6.417 5.478 -0.3678 0.2236 0.0374 279TRP HZ312936 1.433 6.363 5.458 0.8880 -2.1377 0.3395 279TRP CZ212937 1.710 6.443 5.630 -0.1357 0.0318 0.3569 279TRP HZ212938 1.748 6.422 5.729 -2.0548 -0.3965 1.0570 279TRP CH212939 1.587 6.381 5.603 -0.5643 -0.1321 -0.2091 279TRP HH212940 1.537 6.312 5.670 -1.2787 -1.6277 -2.1484 279TRP C12941 1.719 6.681 4.953 -0.2340 0.9209 -0.1639 279TRP O12942 1.787 6.647 4.859 0.3572 -0.3880 0.0888 280PRO N12943 1.637 6.787 4.939 0.4824 0.7583 -0.3397 280PRO CD12944 1.549 6.837 5.046 -0.2304 -0.0411 -0.4374 280PRO HD112945 1.616 6.870 5.129 -1.2482 -0.5613 0.6249 280PRO HD212946 1.475 6.762 5.082 -0.2391 0.3934 0.4890 280PRO CA12947 1.657 6.891 4.833 -0.2569 -0.2023 0.4576 280PRO HA12948 1.623 6.845 4.741 -2.4537 -0.2378 1.2322 280PRO CB12949 1.566 7.002 4.871 -0.2266 -0.7194 -0.6531 280PRO HB112950 1.508 7.056 4.793 0.6621 -0.0063 -0.8401 280PRO HB212951 1.630 7.080 4.919 0.2917 -1.5314 0.0029 280PRO CG12952 1.469 6.948 4.982 0.6155 -0.4967 0.1626 280PRO HG112953 1.434 7.018 5.061 -2.4454 -1.4224 -0.2335 280PRO HG212954 1.381 6.915 4.923 0.6021 2.6504 -1.8303 280PRO C12955 1.796 6.937 4.799 -0.6621 0.0735 -0.1092 280PRO O12956 1.879 6.942 4.890 -0.0662 -0.4413 0.6211 281CYS N12957 1.822 6.963 4.670 0.0960 -0.6466 0.4199 281CYS HN12958 1.748 6.968 4.603 1.4551 -1.1469 -1.1714 281CYS CA12959 1.957 6.991 4.626 0.1996 -0.4220 0.2722 281CYS HA12960 2.020 6.908 4.654 -0.6262 -0.9579 0.5547 281CYS CB12961 1.968 7.008 4.473 -0.4305 -0.0468 -0.2168 281CYS HB112962 1.900 7.082 4.425 0.0076 -0.0214 -0.8043 281CYS HB212963 1.935 6.910 4.432 -1.9028 0.7404 -1.0274 281CYS SG12964 2.140 7.049 4.411 0.0906 -0.5662 0.0366 281CYS C12965 2.008 7.114 4.695 -0.3882 -0.1473 -0.9393 281CYS O12966 2.122 7.107 4.747 0.0218 -0.3641 -0.0748 282ASP N12967 1.925 7.219 4.713 -0.2398 -0.5079 0.1184 282ASP HN12968 1.840 7.212 4.661 0.0229 -1.3590 -0.2135 282ASP CA12969 1.951 7.355 4.767 -0.4773 0.4992 -0.7464 282ASP HA12970 2.035 7.391 4.709 0.1350 0.9044 0.3710 282ASP CB12971 1.823 7.437 4.770 -0.5977 -0.2356 -0.3831 282ASP HB112972 1.833 7.529 4.832 -0.9293 -0.7340 0.4284 282ASP HB212973 1.740 7.373 4.807 -1.1662 -0.2647 -1.6319 282ASP CG12974 1.783 7.495 4.637 0.3711 0.3638 0.0735 282ASP OD112975 1.676 7.554 4.634 0.2772 0.0344 -0.4501 282ASP OD212976 1.846 7.478 4.530 0.1727 -0.5305 -0.2458 282ASP C12977 2.001 7.346 4.910 -0.0341 -0.4778 0.6888 282ASP O12978 2.104 7.403 4.956 1.1582 0.0126 0.3654 283PHE N12979 1.926 7.278 4.998 0.0536 0.1383 0.1557 283PHE HN12980 1.832 7.258 4.973 -0.8289 0.5945 2.7644 283PHE CA12981 1.957 7.234 5.131 -0.0022 0.3423 0.2672 283PHE HA12982 1.973 7.325 5.187 1.7008 0.1166 0.1968 283PHE CB12983 1.829 7.177 5.205 -0.5753 -0.2586 -0.3172 283PHE HB112984 1.798 7.085 5.150 0.0249 -2.0562 2.1848 283PHE HB212985 1.744 7.249 5.207 -1.1447 -0.7822 -2.7779 283PHE CG12986 1.849 7.127 5.354 -0.3617 0.0394 0.4660 283PHE CD112987 1.932 7.191 5.444 -0.8318 -0.7025 0.2260 283PHE HD112988 1.982 7.285 5.427 1.0398 -1.3341 1.8324 283PHE CE112989 1.938 7.145 5.579 0.2282 0.3681 0.3189 283PHE HE112990 1.999 7.201 5.648 -0.1376 2.4100 -0.9351 283PHE CZ12991 1.876 7.026 5.610 0.3960 -0.1834 -0.2154 283PHE HZ12992 1.905 6.990 5.707 3.2660 2.8001 0.1824 283PHE CD212993 1.778 7.011 5.392 -0.1179 -0.1824 -0.2958 283PHE HD212994 1.718 6.957 5.320 0.1061 0.4402 -0.9680 283PHE CE212995 1.799 6.955 5.517 0.2501 -1.0474 -0.1740 283PHE HE212996 1.756 6.864 5.555 -0.5049 -0.2799 0.8467 283PHE C12997 2.085 7.157 5.144 -0.2014 0.6177 -0.3228 283PHE O12998 2.165 7.174 5.238 0.0258 -0.2795 0.9606 284ASP N12999 2.098 7.045 5.062 0.4925 -0.0015 -0.0566 284ASP HN13000 2.040 7.038 4.981 0.6454 0.2413 -0.1878 284ASP CA13001 2.215 6.958 5.067 0.7911 -0.0173 0.6367 284ASP HA13002 2.227 6.935 5.171 -1.4530 -0.6214 0.8061 284ASP CB13003 2.162 6.817 5.005 -0.2240 -0.1313 -0.0001 284ASP HB113004 2.123 6.847 4.905 -1.5671 0.7079 0.7527 284ASP HB213005 2.073 6.776 5.057 -0.1061 1.3558 1.4369 284ASP CG13006 2.263 6.708 4.999 -0.6895 -0.5124 0.1161 284ASP OD113007 2.237 6.601 4.938 0.0658 -0.0792 0.2513 284ASP OD213008 2.360 6.711 5.077 -0.1777 0.2557 -0.2976 284ASP C13009 2.348 7.013 5.018 0.9858 -0.1032 0.1361 284ASP O13010 2.456 6.980 5.072 -0.5058 -0.0999 -0.0287 285LEU N13011 2.334 7.103 4.909 -0.5137 0.1658 0.0051 285LEU HN13012 2.242 7.107 4.871 0.3722 0.7564 -2.2517 285LEU CA13013 2.443 7.196 4.851 0.3596 0.4286 0.1527 285LEU HA13014 2.522 7.133 4.813 1.2179 1.5754 -0.0407 285LEU CB13015 2.391 7.279 4.731 0.2338 -0.3607 -0.5748 285LEU HB113016 2.308 7.344 4.766 0.6122 -1.1626 2.0768 285LEU HB213017 2.341 7.224 4.649 1.8499 1.9371 -3.2984 285LEU CG13018 2.493 7.374 4.667 -0.0457 -0.2312 0.0837 285LEU HG13019 2.502 7.459 4.738 2.5660 -1.0425 0.8286 285LEU CD113020 2.633 7.317 4.645 0.8224 -0.3889 -0.2950 285LEU HD1113021 2.682 7.317 4.745 0.1977 0.1945 0.0253 285LEU HD1213022 2.694 7.383 4.581 0.2061 2.1916 1.6197 285LEU HD1313023 2.636 7.216 4.599 0.6347 -1.3645 1.6919 285LEU CD213024 2.437 7.436 4.533 -0.0029 -0.2493 -0.3279 285LEU HD2113025 2.495 7.526 4.505 -1.0728 1.4299 2.4009 285LEU HD2213026 2.330 7.466 4.540 0.3273 1.7482 -2.4688 285LEU HD2313027 2.448 7.360 4.453 0.5217 -1.9579 1.3119 285LEU C13028 2.500 7.285 4.961 0.6825 -0.0597 0.0932 285LEU O13029 2.621 7.302 4.980 -0.2640 0.2311 -0.5563 286PHE N13030 2.407 7.343 5.044 -0.4558 0.3271 0.3066 286PHE HN13031 2.310 7.351 5.020 0.1374 2.6177 -1.6102 286PHE CA13032 2.445 7.402 5.168 -0.4489 -0.8695 -0.4648 286PHE HA13033 2.516 7.478 5.139 -0.7428 -0.4515 -0.0886 286PHE CB13034 2.320 7.488 5.214 0.6126 0.2631 -0.2739 286PHE HB113035 2.222 7.436 5.202 -0.3785 1.4795 1.8805 286PHE HB213036 2.316 7.573 5.144 1.7395 -0.3144 -1.0569 286PHE CG13037 2.314 7.534 5.356 -0.1607 -0.7016 -0.3249 286PHE CD113038 2.341 7.673 5.373 0.4688 0.3921 0.3053 286PHE HD113039 2.390 7.728 5.294 0.5953 -1.0292 -0.6410 286PHE CE113040 2.316 7.740 5.489 -1.0717 -0.3224 -1.0630 286PHE HE113041 2.341 7.844 5.509 0.4969 -0.6390 -1.2828 286PHE CZ13042 2.280 7.665 5.601 0.0649 0.4842 0.9133 286PHE HZ13043 2.281 7.720 5.695 -3.0385 1.2490 0.5944 286PHE CD213044 2.256 7.458 5.466 -0.2377 0.2451 -0.6001 286PHE HD213045 2.233 7.355 5.443 1.3633 -0.2691 -0.0667 286PHE CE213046 2.249 7.527 5.591 0.8548 0.4474 -0.4806 286PHE HE213047 2.212 7.489 5.685 1.0139 2.3663 0.4039 286PHE C13048 2.511 7.327 5.289 0.0718 -0.6340 -0.1395 286PHE O13049 2.609 7.373 5.355 0.6827 0.3346 -0.1453 287LEU N13050 2.464 7.209 5.326 -0.1389 0.4630 0.0796 287LEU HN13051 2.389 7.168 5.274 1.2524 -0.0216 -1.6519 287LEU CA13052 2.505 7.124 5.437 0.1269 -0.9278 -0.1849 287LEU HA13053 2.523 7.186 5.524 -1.0927 -0.9082 0.0626 287LEU CB13054 2.406 7.007 5.461 0.3012 -0.6801 -0.0768 287LEU HB113055 2.454 6.927 5.520 -3.0444 -2.6886 0.1525 287LEU HB213056 2.399 6.964 5.359 -3.7085 -0.0468 -0.2287 287LEU CG13057 2.267 7.019 5.511 0.1179 0.0423 0.4123 287LEU HG13058 2.223 7.112 5.470 1.6737 0.0382 -1.4284 287LEU CD113059 2.189 6.887 5.491 0.0340 0.2226 -0.3961 287LEU HD1113060 2.096 6.890 5.552 0.3912 -1.8707 0.3010 287LEU HD1213061 2.251 6.796 5.505 0.7379 0.5094 -1.5111 287LEU HD1313062 2.160 6.876 5.384 -2.6587 -3.3641 0.5223 287LEU CD213063 2.271 7.031 5.661 0.0684 0.3564 -0.6543 287LEU HD2113064 2.171 7.048 5.708 0.7646 2.9701 0.0607 287LEU HD2213065 2.325 7.124 5.687 0.4049 -0.2800 1.0850 287LEU HD2313066 2.325 6.944 5.704 0.6105 0.9634 -0.0739 287LEU C13067 2.652 7.070 5.417 0.2084 -0.7772 -0.3837 287LEU O13068 2.732 7.070 5.512 0.1756 0.3488 1.0776 288MET N13069 2.683 7.032 5.291 -0.7713 0.0919 0.3565 288MET HN13070 2.611 7.038 5.222 -0.0617 -0.0892 -0.4286 288MET CA13071 2.822 7.008 5.250 0.3300 -0.0149 0.5883 288MET HA13072 2.861 6.941 5.324 1.3134 -0.7318 -0.5425 288MET CB13073 2.836 6.931 5.112 0.0494 -0.1116 0.2933 288MET HB113074 2.780 6.836 5.116 -0.7180 0.2047 -1.7192 288MET HB213075 2.940 6.894 5.119 -0.9106 -3.2809 -0.8076 288MET CG13076 2.796 6.998 4.979 -0.2654 -0.0903 -0.3866 288MET HG113077 2.831 7.104 4.984 0.1805 -0.2854 1.7585 288MET HG213078 2.686 6.984 4.977 -0.2328 -0.7815 0.9728 288MET SD13079 2.867 6.898 4.849 -0.2078 -0.3547 0.3654 288MET CE13080 2.759 6.974 4.725 -0.6785 0.7254 -0.8341 288MET HE113081 2.656 6.934 4.728 -0.5246 0.3519 -0.2098 288MET HE213082 2.801 6.963 4.623 0.5269 -0.3631 -0.2482 288MET HE313083 2.751 7.084 4.739 -0.7711 0.7350 -0.9685 288MET C13084 2.914 7.125 5.254 0.5701 0.5772 0.3811 288MET O13085 3.029 7.109 5.287 -0.6479 -0.8474 0.5156 289ASN N13086 2.856 7.246 5.226 0.1494 0.8867 0.8406 289ASN HN13087 2.769 7.248 5.178 -0.4500 -1.0860 1.7361 289ASN CA13088 2.931 7.371 5.232 -0.5227 -0.3827 0.1497 289ASN HA13089 3.031 7.344 5.201 -0.4635 -1.9029 1.5552 289ASN CB13090 2.891 7.483 5.132 0.1896 0.1999 0.5387 289ASN HB113091 2.949 7.577 5.139 0.3038 0.1334 0.4804 289ASN HB213092 2.786 7.512 5.157 -0.4756 -2.2174 0.7939 289ASN CG13093 2.894 7.432 4.985 -0.0313 0.3580 0.1356 289ASN OD113094 2.960 7.334 4.951 -0.7811 0.5579 -0.3319 289ASN ND213095 2.822 7.507 4.895 -0.3811 -0.3717 0.0066 289ASN HD2113096 2.830 7.476 4.801 -3.7899 1.9024 -1.2227 289ASN HD2213097 2.769 7.588 4.920 -1.9068 -1.3860 0.2010 289ASN C13098 2.959 7.419 5.374 0.2070 0.2272 -0.1862 289ASN O13099 3.063 7.481 5.398 1.0752 -0.2737 -0.1088 290ILE N13100 2.864 7.398 5.469 -0.1493 -0.1352 0.8712 290ILE HN13101 2.778 7.365 5.433 -0.0962 2.0033 -1.5457 290ILE CA13102 2.877 7.451 5.608 0.1562 -0.8105 0.4728 290ILE HA13103 2.928 7.546 5.606 1.2289 -1.3716 -1.4084 290ILE CB13104 2.746 7.479 5.670 0.3246 -0.1993 0.6612 290ILE HB13105 2.693 7.543 5.596 1.2937 1.1559 1.0968 290ILE CG213106 2.661 7.365 5.707 -0.1376 0.2021 0.2477 290ILE HG2113107 2.664 7.285 5.630 -0.4315 1.1381 -0.7576 290ILE HG2213108 2.552 7.382 5.715 -0.1426 -0.0205 0.6561 290ILE HG2313109 2.695 7.325 5.805 -3.7385 -3.0349 0.4186 290ILE CG113110 2.761 7.581 5.796 -0.4086 -0.6613 0.7783 290ILE HG1113111 2.847 7.647 5.773 0.3046 -1.7682 0.1861 290ILE HG1213112 2.790 7.523 5.886 1.7583 -0.3213 0.3548 290ILE CD13113 2.639 7.680 5.806 -0.0073 -0.6632 -0.1160 290ILE HD113114 2.643 7.751 5.721 -0.1903 -1.1885 -0.5700 290ILE HD213115 2.637 7.732 5.904 0.3746 -0.6674 -0.1031 290ILE HD313116 2.546 7.619 5.799 -0.2766 -0.3211 0.4603 290ILE C13117 2.958 7.363 5.702 0.8059 0.1897 -0.5777 290ILE O13118 3.010 7.404 5.807 -0.4991 0.0803 -0.1345 291PHE N13119 2.993 7.241 5.659 -0.2638 0.4354 0.5199 291PHE HN13120 2.961 7.203 5.572 2.2696 -2.8056 0.7917 291PHE CA13121 3.049 7.141 5.748 -0.0723 0.2504 0.2240 291PHE HA13122 2.988 7.153 5.836 -1.4904 0.8942 -0.8153 291PHE CB13123 3.029 7.001 5.679 0.1164 0.5150 -0.1063 291PHE HB113124 3.081 6.994 5.581 1.0212 -3.2775 0.4705 291PHE HB213125 2.921 6.985 5.657 -0.0139 0.6404 0.4283 291PHE CG13126 3.075 6.883 5.765 -0.1314 -0.0393 -0.0444 291PHE CD113127 2.995 6.857 5.870 1.0165 -0.0244 -0.5052 291PHE HD113128 2.905 6.913 5.885 0.6210 -0.3758 -1.5017 291PHE CE113129 3.029 6.753 5.959 0.1037 -0.0950 -0.5333 291PHE HE113130 2.961 6.738 6.042 -0.1542 2.6572 -0.1737 291PHE CZ13131 3.132 6.664 5.928 -0.3751 -0.1813 -0.6570 291PHE HZ13132 3.159 6.581 5.992 1.1128 0.6096 -0.2179 291PHE CD213133 3.185 6.803 5.744 -0.7073 -0.5373 0.1862 291PHE HD213134 3.245 6.838 5.661 1.0796 -0.0298 1.6058 291PHE CE213135 3.217 6.695 5.818 0.4893 0.4540 -0.4210 291PHE HE213136 3.301 6.630 5.795 0.0594 0.3895 -1.9283 291PHE C13137 3.186 7.163 5.816 -0.1022 -0.5899 -0.6907 291PHE O13138 3.208 7.130 5.939 -0.1509 0.3737 0.0863 292PRO N13139 3.288 7.234 5.746 0.9477 -0.0273 -0.0374 292PRO CD13140 3.297 7.255 5.601 -1.2907 0.4075 0.9089 292PRO HD113141 3.239 7.341 5.563 -0.5039 -0.1429 -1.7970 292PRO HD213142 3.266 7.160 5.552 -0.0335 0.8039 -0.7715 292PRO CA13143 3.416 7.276 5.811 -0.3084 -0.1037 0.5710 292PRO HA13144 3.465 7.190 5.855 0.6506 0.8081 1.3333 292PRO CB13145 3.510 7.328 5.696 0.0296 -0.2587 0.2188 292PRO HB113146 3.615 7.302 5.720 0.8547 2.4622 -0.0742 292PRO HB213147 3.509 7.439 5.684 0.7225 -0.3395 -0.6600 292PRO CG13148 3.447 7.266 5.566 0.2978 0.1862 -0.7639 292PRO HG113149 3.464 7.322 5.471 -0.8614 2.2785 0.1843 292PRO HG213150 3.490 7.167 5.541 1.0225 0.1697 0.4343 292PRO C13151 3.394 7.380 5.922 0.1203 -0.0327 -0.0701 292PRO O13152 3.476 7.385 6.009 -0.0129 0.0580 -0.0464 293TYR N13153 3.291 7.463 5.908 -0.7104 -0.5845 -0.2301 293TYR HN13154 3.220 7.460 5.838 -2.2681 0.1813 1.2311 293TYR CA13155 3.262 7.568 6.008 -0.3413 0.1642 0.0412 293TYR HA13156 3.360 7.606 6.033 -1.8705 3.2164 2.0599 293TYR CB13157 3.163 7.677 5.962 0.8590 0.9514 0.3329 293TYR HB113158 3.129 7.749 6.039 -1.8527 -2.0416 2.1678 293TYR HB213159 3.075 7.620 5.925 1.8759 -0.1581 -0.4475 293TYR CG13160 3.225 7.747 5.836 0.5682 -0.1912 -0.0280 293TYR CD113161 3.135 7.789 5.731 -0.2171 -0.1697 -0.3096 293TYR HD113162 3.030 7.767 5.746 0.6457 -2.1829 5.0311 293TYR CE113163 3.186 7.847 5.615 -0.1535 0.1386 0.2062 293TYR HE113164 3.127 7.876 5.530 -0.9382 2.0262 1.3319 293TYR CZ13165 3.325 7.875 5.603 0.0680 -0.4181 0.3878 293TYR OH13166 3.380 7.935 5.485 0.7743 -0.3433 -0.0231 293TYR HH13167 3.308 7.960 5.426 1.6104 -1.7647 -1.7320 293TYR CD213168 3.360 7.789 5.824 -0.1469 -0.0336 0.1312 293TYR HD213169 3.426 7.762 5.905 0.2449 1.0781 0.2067 293TYR CE213170 3.408 7.855 5.714 0.3056 -0.5364 -0.2939 293TYR HE213171 3.512 7.884 5.714 0.4867 -1.1530 0.8962 293TYR C13172 3.211 7.513 6.138 -0.3307 0.1080 0.1270 293TYR O13173 3.249 7.564 6.244 0.2182 -0.4898 0.6844 294CYS N13174 3.131 7.407 6.124 -0.2489 0.3262 0.4654 294CYS HN13175 3.102 7.377 6.033 -0.6468 -0.5091 0.8558 294CYS CA13176 3.081 7.319 6.228 0.5045 -0.6311 -0.1973 294CYS HA13177 3.047 7.381 6.310 2.0344 -0.9850 0.7503 294CYS CB13178 2.968 7.228 6.173 -0.1516 -0.3477 -0.4303 294CYS HB113179 2.909 7.182 6.255 -0.1464 0.4903 0.0545 294CYS HB213180 3.020 7.151 6.112 -0.1664 1.4199 -2.8089 294CYS SG13181 2.863 7.316 6.052 -0.4304 -0.0333 0.4106 294CYS HG113182 2.773 7.220 6.033 -0.1324 -0.3163 0.4236 294CYS C13183 3.184 7.233 6.294 -0.1495 0.1653 0.3236 294CYS O13184 3.190 7.220 6.417 0.4866 -0.2164 0.2625 295THR N13185 3.274 7.178 6.213 0.2090 0.1813 0.6259 295THR HN13186 3.261 7.198 6.116 0.2318 -0.6018 0.4547 295THR CA13187 3.387 7.101 6.262 0.4958 0.0169 0.2431 295THR HA13188 3.353 7.028 6.333 1.4092 1.8431 2.7390 295THR CB13189 3.463 7.035 6.147 -0.2490 -0.0070 -0.0363 295THR HB13190 3.498 7.119 6.083 -1.8248 0.9016 0.2504 295THR OG113191 3.367 6.954 6.078 0.0354 0.4972 -0.6575 295THR HG113192 3.326 7.011 6.012 1.5710 1.0249 -1.2097 295THR CG213193 3.584 6.958 6.203 -0.2497 0.3058 -0.1704 295THR HG2113194 3.659 7.016 6.262 -1.8358 -0.2828 2.6214 295THR HG2213195 3.627 6.896 6.121 -0.5442 2.3005 -1.8919 295THR HG2313196 3.554 6.882 6.279 2.2935 0.3373 0.9807 295THR C13197 3.489 7.186 6.336 0.3258 0.0862 0.1442 295THR O13198 3.529 7.146 6.438 -0.2483 0.1655 0.3841 296CYS N13199 3.512 7.315 6.301 0.1866 0.2739 0.6168 296CYS HN13200 3.470 7.356 6.221 0.0501 0.8451 0.9729 296CYS CA13201 3.587 7.417 6.369 0.1633 0.1016 -0.4849 296CYS HA13202 3.685 7.374 6.380 0.1357 -0.6366 -2.7663 296CYS CB13203 3.605 7.544 6.268 -0.4908 0.0580 -0.2981 296CYS HB113204 3.506 7.589 6.245 -1.7989 -1.3149 2.2941 296CYS HB213205 3.647 7.497 6.176 2.0231 0.2051 0.6917 296CYS SG13206 3.710 7.682 6.324 0.1670 -0.4835 0.0436 296CYS HG113207 3.667 7.689 6.449 -1.7546 -1.4651 -0.5230 296CYS C13208 3.534 7.449 6.511 -0.4913 -1.3146 -0.4704 296CYS O13209 3.613 7.434 6.610 -0.0797 -0.1771 0.4223 297ILE N13210 3.401 7.474 6.530 -0.5355 0.5251 -0.6146 297ILE HN13211 3.344 7.491 6.449 -1.0942 -3.1432 -1.1518 297ILE CA13212 3.335 7.492 6.661 -0.0356 -0.5083 -0.0182 297ILE HA13213 3.391 7.569 6.712 2.0527 -0.8914 -1.6007 297ILE CB13214 3.183 7.526 6.641 -0.8445 0.2929 0.0963 297ILE HB13215 3.152 7.441 6.576 0.8947 0.6134 -1.2271 297ILE CG213216 3.091 7.521 6.763 -0.3588 -0.0903 -0.5055 297ILE HG2113217 3.108 7.439 6.836 -1.5775 1.5220 1.7174 297ILE HG2213218 2.987 7.511 6.726 -0.6072 2.6235 -0.7511 297ILE HG2313219 3.102 7.613 6.825 -0.6922 -1.1594 1.2278 297ILE CG113220 3.162 7.661 6.563 0.6914 -0.0062 0.2684 297ILE HG1113221 3.052 7.664 6.548 0.8892 -1.4690 -1.9128 297ILE HG1213222 3.213 7.646 6.466 1.3118 -0.1185 0.6064 297ILE CD13223 3.200 7.788 6.632 0.4914 -0.1226 -0.3308 297ILE HD113224 3.197 7.874 6.562 0.2934 0.1407 0.0006 297ILE HD213225 3.307 7.775 6.659 0.4910 0.6170 0.0400 297ILE HD313226 3.142 7.805 6.725 0.2554 1.6444 -0.7702 297ILE C13227 3.346 7.365 6.757 -0.2109 -0.3721 -0.4447 297ILE O13228 3.363 7.370 6.879 0.5882 -0.0182 0.3044 298SER N13229 3.346 7.241 6.700 -0.1051 0.2542 0.4062 298SER HN13230 3.332 7.235 6.601 1.9553 1.7664 -0.0467 298SER CA13231 3.362 7.113 6.767 -1.1472 0.0455 0.6019 298SER HA13232 3.309 7.111 6.860 -0.7698 2.5463 0.9413 298SER CB13233 3.309 6.995 6.684 -0.5710 -0.5469 0.7777 298SER HB113234 3.332 6.900 6.736 -1.8317 -0.3186 1.8163 298SER HB213235 3.366 7.012 6.590 -1.0694 -0.6833 0.4402 298SER OG13236 3.163 7.023 6.668 -0.7877 -0.1807 -0.1761 298SER HG113237 3.132 7.044 6.756 0.5468 -1.5097 0.6698 298SER C13238 3.507 7.097 6.810 -0.9892 0.2013 -0.2259 298SER O13239 3.538 7.043 6.920 0.5251 0.1490 -0.0370 299TYR N13240 3.611 7.137 6.723 0.5908 -0.1972 0.2070 299TYR HN13241 3.585 7.179 6.637 0.7120 1.4646 0.9411 299TYR CA13242 3.756 7.121 6.741 -0.1238 0.6143 -0.4997 299TYR HA13243 3.762 7.022 6.784 0.3027 1.2561 1.0023 299TYR CB13244 3.846 7.126 6.617 0.2877 -0.1582 -0.2770 299TYR HB113245 3.949 7.131 6.657 -0.4098 -1.1512 1.8181 299TYR HB213246 3.844 7.217 6.554 0.6485 0.3845 0.4752 299TYR CG13247 3.840 7.003 6.524 0.3235 0.2235 0.1020 299TYR CD113248 3.746 6.903 6.523 -0.0973 0.1281 -0.2824 299TYR HD113249 3.682 6.903 6.610 -2.2194 0.0037 -1.7708 299TYR CE113250 3.749 6.790 6.437 -0.6003 0.4501 -1.2929 299TYR HE113251 3.672 6.714 6.438 -0.4608 0.2403 1.8497 299TYR CZ13252 3.853 6.783 6.346 1.0599 -0.3257 -0.6672 299TYR OH13253 3.862 6.676 6.253 -0.2691 0.2176 -0.0038 299TYR HH13254 3.784 6.622 6.267 -0.3333 -0.4985 -2.5583 299TYR CD213255 3.939 6.995 6.420 -0.7713 -0.1514 -1.0984 299TYR HD213256 4.004 7.081 6.414 -0.4733 -0.1853 0.9838 299TYR CE213257 3.949 6.886 6.333 0.4478 0.5565 -0.1430 299TYR HE213258 4.033 6.865 6.268 -0.4204 -4.0282 -0.1128 299TYR C13259 3.813 7.212 6.852 -0.4842 0.0818 -0.1198 299TYR O13260 3.934 7.226 6.873 0.1336 0.3799 0.0844 300VAL N13261 3.725 7.266 6.935 0.2470 0.3599 -0.1625 300VAL HN13262 3.631 7.244 6.911 0.3366 0.0722 -0.2645 300VAL CA13263 3.743 7.348 7.054 -0.1618 0.3603 0.2661 300VAL HA13264 3.838 7.399 7.058 0.3107 -0.5775 1.7748 300VAL CB13265 3.650 7.461 7.058 -0.8722 -0.5887 -0.9801 300VAL HB13266 3.543 7.435 7.073 -1.0408 0.7197 0.3884 300VAL CG113267 3.680 7.544 7.178 0.0224 0.1045 0.1778 300VAL HG1113268 3.625 7.641 7.176 -1.0556 -0.4711 0.9358 300VAL HG1213269 3.786 7.576 7.176 -0.1114 0.5608 -2.4153 300VAL HG1313270 3.660 7.493 7.275 -0.4995 -0.9764 -0.4873 300VAL CG213271 3.667 7.542 6.930 -0.5189 -0.2085 0.0106 300VAL HG2113272 3.650 7.473 6.845 -1.3848 -1.1773 0.9341 300VAL HG2213273 3.769 7.586 6.922 0.6401 -2.8625 -1.2700 300VAL HG2313274 3.598 7.628 6.927 0.5400 0.6465 -2.1901 300VAL C13275 3.743 7.254 7.175 0.2398 -0.7588 1.2013 300VAL O13276 3.805 7.294 7.271 -0.2488 0.4124 -0.3551 301ASN N13277 3.683 7.135 7.173 -0.1944 0.0529 -0.4354 301ASN HN13278 3.649 7.104 7.085 -0.7660 2.5055 -1.1711 301ASN CA13279 3.668 7.049 7.290 0.3798 0.5925 0.0506 301ASN HA13280 3.625 7.113 7.365 -0.1230 0.0405 0.2424 301ASN CB13281 3.566 6.937 7.250 0.2635 0.0911 -0.2039 301ASN HB113282 3.602 6.883 7.160 2.8862 0.5412 0.4818 301ASN HB213283 3.470 6.978 7.215 0.4533 0.4693 -0.2830 301ASN CG13284 3.531 6.834 7.359 1.0936 0.3252 -0.4964 301ASN OD113285 3.597 6.733 7.374 0.0018 0.0361 -0.7774 301ASN ND213286 3.430 6.865 7.451 -0.2011 -0.0521 -0.1727 301ASN HD2113287 3.437 6.812 7.535 1.8207 -0.3168 -0.4500 301ASN HD2213288 3.392 6.956 7.459 1.2005 0.5462 -0.0100 301ASN C13289 3.788 6.996 7.372 -0.6190 0.1567 0.3746 301ASN O13290 3.798 7.017 7.491 -0.2232 0.5767 0.6544 302SER N13291 3.889 6.943 7.308 0.4651 -0.0963 0.1197 302SER HN13292 3.875 6.916 7.213 -1.0597 0.2778 0.2212 302SER CA13293 4.018 6.896 7.361 -0.3381 -0.1095 -0.2273 302SER HA13294 3.994 6.835 7.447 1.7670 1.8242 1.8701 302SER CB13295 4.090 6.805 7.263 0.1071 0.3175 0.8054 302SER HB113296 4.179 6.756 7.309 -0.9827 -2.1351 0.4562 302SER HB213297 4.126 6.864 7.176 0.6244 -0.3033 0.5905 302SER OG13298 4.003 6.704 7.220 -0.2626 -0.4944 -0.1421 302SER HG113299 3.991 6.648 7.297 -3.3806 -1.1494 -0.9507 302SER C13300 4.108 7.007 7.417 0.0501 0.2651 -0.4470 302SER O13301 4.180 6.995 7.518 -0.0511 0.1208 0.3280 303CYS N13302 4.106 7.119 7.353 -0.2321 -0.1753 0.4736 303CYS HN13303 4.054 7.119 7.268 -0.9353 1.0125 0.8789 303CYS CA13304 4.157 7.250 7.398 0.1454 0.4051 -0.0796 303CYS HA13305 4.262 7.235 7.418 0.3837 -0.1987 -1.6271 303CYS CB13306 4.150 7.357 7.284 0.4156 0.0955 -0.4395 303CYS HB113307 4.049 7.360 7.239 0.4422 -1.6002 -0.6884 303CYS HB213308 4.217 7.321 7.203 0.6962 2.4119 -1.3015 303CYS SG13309 4.213 7.528 7.320 -0.1757 -0.1376 0.3124 303CYS HG113310 4.126 7.545 7.418 0.4324 -3.1200 1.4494 303CYS C13311 4.092 7.303 7.517 -0.5980 -0.2245 -0.0051 303CYS O13312 4.154 7.351 7.608 -0.2410 0.1337 -0.1759 304LEU N13313 3.957 7.300 7.520 -0.2110 -0.2069 -0.0005 304LEU HN13314 3.909 7.260 7.442 1.1121 -0.7983 -0.5566 304LEU CA13315 3.868 7.349 7.627 -0.4437 0.0441 0.1380 304LEU HA13316 3.910 7.445 7.651 0.6489 0.0166 -1.4347 304LEU CB13317 3.721 7.369 7.583 -0.2290 0.0837 0.1897 304LEU HB113318 3.687 7.276 7.531 -0.7332 0.4877 -0.2115 304LEU HB213319 3.720 7.451 7.509 -0.1735 0.5957 0.7488 304LEU CG13320 3.619 7.400 7.693 -0.6144 -1.1498 -0.3988 304LEU HG13321 3.628 7.340 7.785 -0.4772 1.0917 1.1226 304LEU CD113322 3.622 7.548 7.725 -0.0251 -0.7841 0.2929 304LEU HD1113323 3.613 7.605 7.630 2.1846 -1.8931 -0.6649 304LEU HD1213324 3.714 7.583 7.776 0.3630 -0.5924 -0.5261 304LEU HD1313325 3.537 7.572 7.792 -1.6490 -0.9120 -1.6554 304LEU CD213326 3.474 7.372 7.635 -0.6596 0.5475 -0.9080 304LEU HD2113327 3.464 7.428 7.539 -2.3246 1.6631 -0.1367 304LEU HD2213328 3.394 7.414 7.700 -0.4553 0.3364 -0.5207 304LEU HD2313329 3.465 7.265 7.609 0.6346 -0.1767 1.3885 304LEU C13330 3.872 7.266 7.760 0.0476 0.0170 0.0742 304LEU O13331 3.870 7.318 7.871 -0.0893 -0.0415 -0.9814 305ASN N13332 3.883 7.131 7.747 -0.2768 -0.3539 0.3979 305ASN HN13333 3.895 7.092 7.656 -0.1793 1.2076 -0.2953 305ASN CA13334 3.886 7.025 7.848 1.2238 0.6451 0.2747 305ASN HA13335 3.790 7.039 7.896 1.2707 0.6793 0.3592 305ASN CB13336 3.901 6.883 7.786 -0.7792 -0.2753 -0.5174 305ASN HB113337 3.930 6.815 7.868 1.7306 2.0670 0.6787 305ASN HB213338 3.980 6.876 7.708 -0.7933 0.9741 -0.6709 305ASN CG13339 3.778 6.834 7.713 -0.3517 -0.0334 -0.8925 305ASN OD113340 3.675 6.903 7.728 -0.0364 0.1150 0.4973 305ASN ND213341 3.793 6.722 7.642 0.4012 0.5736 -0.3982 305ASN HD2113342 3.879 6.671 7.648 -0.4730 -0.9121 0.1382 305ASN HD2213343 3.718 6.700 7.579 1.0418 2.1626 -1.7882 305ASN C13344 3.986 7.048 7.963 -0.3631 0.3242 0.3084 305ASN O13345 3.945 7.036 8.078 -0.9034 -0.3673 -0.0902 306PRO N13346 4.107 7.086 7.952 -0.0251 -0.3299 0.2398 306PRO CD13347 4.178 7.089 7.830 -0.4137 0.2435 -0.5788 306PRO HD113348 4.119 7.142 7.753 -1.1328 -0.0858 -0.2612 306PRO HD213349 4.187 6.984 7.794 -1.9210 -0.3108 0.5842 306PRO CA13350 4.196 7.107 8.063 1.2660 0.0644 -0.6421 306PRO HA13351 4.181 7.028 8.135 -2.0707 -0.1304 -1.4057 306PRO CB13352 4.337 7.114 8.003 -0.1032 -0.5237 0.2567 306PRO HB113353 4.377 7.011 8.006 3.4082 0.6689 -0.8547 306PRO HB213354 4.401 7.184 8.061 1.0796 0.2035 -1.8290 306PRO CG13355 4.310 7.164 7.860 -0.4166 -0.5001 -0.0759 306PRO HG113356 4.293 7.274 7.852 0.4308 -0.3821 -0.3375 306PRO HG213357 4.395 7.133 7.795 -0.2176 1.0524 -0.6114 306PRO C13358 4.158 7.232 8.139 -0.3579 -0.2780 0.3314 306PRO O13359 4.179 7.231 8.261 0.2253 1.0866 0.5815 307PHE N13360 4.112 7.340 8.062 -0.0918 -0.7164 -0.3559 307PHE HN13361 4.103 7.326 7.964 -2.3977 -0.5959 -0.2158 307PHE CA13362 4.054 7.455 8.131 0.2138 0.0677 0.2011 307PHE HA13363 4.123 7.500 8.201 0.0789 1.4928 -0.5498 307PHE CB13364 4.008 7.570 8.032 0.1519 -0.2344 -0.1518 307PHE HB113365 3.960 7.661 8.073 0.0896 0.9472 -2.6512 307PHE HB213366 3.941 7.525 7.956 1.3937 -2.2350 -0.1444 307PHE CG13367 4.132 7.614 7.960 -0.2563 0.0191 0.5293 307PHE CD113368 4.226 7.702 8.022 -0.3283 0.4622 -0.2758 307PHE HD113369 4.204 7.744 8.118 -0.0536 -0.7740 0.3456 307PHE CE113370 4.337 7.753 7.948 0.7245 0.3579 -0.0643 307PHE HE113371 4.401 7.828 7.991 0.8792 0.2890 -0.1759 307PHE CZ13372 4.361 7.712 7.815 -0.0968 0.3809 0.3703 307PHE HZ13373 4.436 7.751 7.748 1.8962 0.0619 2.3292 307PHE CD213374 4.156 7.563 7.831 0.6064 0.7733 -0.5334 307PHE HD213375 4.085 7.490 7.796 1.1418 -1.7731 3.0247 307PHE CE213376 4.271 7.611 7.764 0.1816 -0.9023 1.0117 307PHE HE213377 4.285 7.564 7.669 -0.2054 -3.8469 2.3150 307PHE C13378 3.931 7.425 8.214 0.0655 -0.6312 0.4022 307PHE O13379 3.909 7.488 8.317 -0.4841 -0.0862 0.0284 308LEU N13380 3.840 7.344 8.155 0.7213 0.2908 -0.0332 308LEU HN13381 3.879 7.313 8.069 -0.6214 0.8478 -0.8796 308LEU CA13382 3.718 7.295 8.208 0.1693 -0.3801 -0.9488 308LEU HA13383 3.659 7.382 8.234 0.7496 0.2177 -1.5612 308LEU CB13384 3.647 7.215 8.094 0.2370 0.0545 0.6791 308LEU HB113385 3.725 7.141 8.066 2.5022 2.5320 0.0066 308LEU HB213386 3.629 7.273 8.000 1.4848 0.0237 0.3952 308LEU CG13387 3.527 7.129 8.131 -0.3283 0.3559 -0.2721 308LEU HG13388 3.542 7.063 8.219 -1.3417 -2.4259 -2.0683 308LEU CD113389 3.399 7.212 8.165 0.3777 -0.5283 -0.5334 308LEU HD1113390 3.435 7.298 8.226 0.2164 -0.9974 0.2339 308LEU HD1213391 3.330 7.153 8.228 1.1445 -1.4142 -0.5020 308LEU HD1313392 3.351 7.261 8.077 -1.3346 0.7536 1.0376 308LEU CD213393 3.498 7.024 8.021 0.6917 0.4949 0.0810 308LEU HD2113394 3.421 6.953 8.056 -1.5832 2.3208 -0.9365 308LEU HD2213395 3.591 6.972 7.992 0.5930 -0.3517 1.2320 308LEU HD2313396 3.465 7.088 7.937 1.4687 0.9370 0.1054 308LEU C13397 3.740 7.220 8.332 -0.5272 0.0081 -0.2240 308LEU O13398 3.672 7.242 8.430 -0.0504 0.0868 0.3684 309TYR N13399 3.843 7.133 8.339 0.4661 -0.4276 -0.2232 309TYR HN13400 3.894 7.101 8.260 2.4925 1.2160 0.3492 309TYR CA13401 3.876 7.067 8.470 0.5056 -0.6937 -0.7221 309TYR HA13402 3.783 7.030 8.511 1.4510 -1.4293 0.8349 309TYR CB13403 3.975 6.948 8.460 -0.4363 0.0669 -0.4111 309TYR HB113404 3.997 6.893 8.553 -0.2047 0.9691 0.0801 309TYR HB213405 4.066 6.996 8.419 -0.0238 -0.2278 0.1539 309TYR CG13406 3.942 6.843 8.359 0.0884 0.0917 0.2874 309TYR CD113407 3.810 6.809 8.318 0.3144 -0.5288 0.2716 309TYR HD113408 3.732 6.865 8.368 1.7042 3.3213 -1.4891 309TYR CE113409 3.787 6.731 8.207 1.5132 -0.0532 1.2701 309TYR HE113410 3.688 6.730 8.163 1.2764 0.2578 1.7793 309TYR CZ13411 3.892 6.670 8.142 -0.9163 -0.3859 0.0454 309TYR OH13412 3.875 6.595 8.026 -0.7706 0.8432 0.7820 309TYR HH13413 3.956 6.576 7.977 0.4549 -0.8645 3.2321 309TYR CD213414 4.052 6.786 8.287 0.5071 -0.5429 0.4321 309TYR HD213415 4.155 6.806 8.312 -0.0684 -0.0535 2.6012 309TYR CE213416 4.024 6.694 8.183 0.1610 -0.4846 -0.2480 309TYR HE213417 4.105 6.645 8.130 -0.1475 0.7184 -1.9294 309TYR C13418 3.925 7.170 8.570 -0.4427 -0.2713 0.1100 309TYR O13419 3.882 7.178 8.685 0.0311 0.2372 0.3048 310ALA N13420 4.023 7.260 8.527 -0.0805 -0.0876 0.2040 310ALA HN13421 4.070 7.243 8.441 -0.3790 -0.3068 0.0816 310ALA CA13422 4.067 7.367 8.603 -0.0731 0.2328 -0.5564 310ALA HA13423 4.118 7.323 8.687 0.1515 -0.9755 -1.3000 310ALA CB13424 4.171 7.444 8.525 -0.9925 -0.5456 0.1256 310ALA HB113425 4.253 7.379 8.488 0.0895 1.8509 -2.0177 310ALA HB213426 4.218 7.531 8.576 -0.1874 -0.5894 -0.5280 310ALA HB313427 4.120 7.484 8.435 -2.7485 0.5631 1.5394 310ALA C13428 3.967 7.457 8.675 0.3960 0.0030 0.1986 310ALA O13429 4.001 7.508 8.783 -0.3839 -0.8720 0.3990 311PHE N13430 3.850 7.484 8.613 -0.3512 0.0443 1.0564 311PHE HN13431 3.832 7.462 8.517 0.5460 -2.5233 1.3985 311PHE CA13432 3.745 7.571 8.668 -0.3229 -0.1682 0.4881 311PHE HA13433 3.791 7.666 8.688 1.5887 -0.3819 -2.3114 311PHE CB13434 3.609 7.586 8.584 -0.4264 -0.0812 0.3409 311PHE HB113435 3.542 7.650 8.645 -0.0731 -0.3204 0.9877 311PHE HB213436 3.554 7.491 8.574 -0.6045 0.0705 -0.1270 311PHE CG13437 3.638 7.656 8.452 0.4945 0.0928 -0.0007 311PHE CD113438 3.575 7.608 8.339 0.6466 0.0421 -0.1491 311PHE HD113439 3.516 7.517 8.346 2.7969 -1.3072 2.3848 311PHE CE113440 3.585 7.673 8.215 -0.0480 -0.0619 -0.8016 311PHE HE113441 3.534 7.643 8.125 0.3144 1.2555 -1.4692 311PHE CZ13442 3.656 7.793 8.198 0.3183 0.4451 0.0960 311PHE HZ13443 3.661 7.844 8.103 -0.0803 -0.6549 -0.5377 311PHE CD213444 3.708 7.779 8.438 0.4465 -0.2915 -0.3203 311PHE HD213445 3.754 7.813 8.530 -3.0516 0.6980 1.2356 311PHE CE213446 3.712 7.845 8.311 0.0206 0.5660 0.2316 311PHE HE213447 3.756 7.944 8.314 -0.9826 1.0600 -0.6494 311PHE C13448 3.691 7.521 8.807 0.4536 -0.6515 0.3755 311PHE O13449 3.685 7.595 8.904 0.3503 0.3519 -0.4430 312PHE N13450 3.662 7.393 8.808 0.1769 0.9119 0.3709 312PHE HN13451 3.666 7.341 8.723 -0.4644 0.5048 0.5903 312PHE CA13452 3.617 7.322 8.924 0.1525 -0.5623 -0.1901 312PHE HA13453 3.551 7.387 8.980 -0.6611 -1.4782 -0.0575 312PHE CB13454 3.537 7.187 8.888 -0.5828 -0.7899 0.0947 312PHE HB113455 3.521 7.130 8.982 1.8384 0.2731 1.2625 312PHE HB213456 3.595 7.125 8.816 -0.2769 -0.2664 -0.1134 312PHE CG13457 3.405 7.231 8.834 0.1960 -0.4856 -0.0197 312PHE CD113458 3.362 7.206 8.699 -0.3920 0.0226 -0.7423 312PHE HD113459 3.437 7.160 8.637 0.2067 0.5856 -0.4494 312PHE CE113460 3.231 7.249 8.661 -0.9493 0.3469 -0.0376 312PHE HE113461 3.200 7.240 8.558 -2.1384 -1.0257 0.3992 312PHE CZ13462 3.144 7.311 8.751 0.0287 -0.0411 0.7802 312PHE HZ13463 3.049 7.348 8.716 -1.0633 -2.2582 1.2256 312PHE CD213464 3.308 7.278 8.924 0.2537 -0.9631 0.7020 312PHE HD213465 3.311 7.280 9.032 0.3853 -1.0124 0.6994 312PHE CE213466 3.182 7.318 8.883 1.0198 -0.8173 -0.2310 312PHE HE213467 3.105 7.351 8.951 0.6007 0.1721 -1.1676 312PHE C13468 3.724 7.275 9.018 0.1480 0.6057 -0.6006 312PHE O13469 3.704 7.256 9.141 -0.3527 -0.2446 0.3367 313ASP N13470 3.848 7.248 8.971 1.4158 0.4696 1.0319 313ASP HN13471 3.872 7.274 8.877 -0.9544 -0.8667 -0.0324 313ASP CA13472 3.951 7.179 9.042 -0.0195 -0.4245 -0.3940 313ASP HA13473 3.911 7.156 9.140 0.1230 3.0094 0.6016 313ASP CB13474 3.982 7.046 8.980 -0.2104 0.4322 -0.3933 313ASP HB113475 4.026 7.060 8.879 -0.0376 -2.7193 -0.8409 313ASP HB213476 3.887 6.991 8.964 0.4051 -0.1633 -2.2452 313ASP CG13477 4.069 6.956 9.068 -0.3006 0.2101 0.0783 313ASP OD113478 4.066 6.833 9.051 -0.4714 -0.2543 -0.2164 313ASP OD213479 4.156 7.005 9.145 0.1589 0.1209 0.1911 313ASP C13480 4.075 7.268 9.066 -0.0902 -0.1870 0.3477 313ASP O13481 4.151 7.303 8.968 0.3485 0.0376 -0.7824 314PRO N13482 4.100 7.315 9.189 0.4564 0.5689 -0.1407 314PRO CD13483 4.015 7.303 9.313 -0.3985 -0.1764 -0.0800 314PRO HD113484 3.988 7.200 9.345 1.2206 -0.3550 0.8042 314PRO HD213485 3.921 7.362 9.310 -0.4280 -0.0961 1.4604 314PRO CA13486 4.205 7.411 9.211 0.0516 -0.9385 0.8247 314PRO HA13487 4.205 7.489 9.136 3.2980 0.0931 1.7250 314PRO CB13488 4.183 7.477 9.340 -0.2612 -0.1489 -0.3573 314PRO HB113489 4.128 7.573 9.331 -0.5302 -0.2128 0.5262 314PRO HB213490 4.270 7.520 9.393 -0.3256 0.9770 -1.1356 314PRO CG13491 4.104 7.373 9.421 -0.2678 -0.0275 -0.3767 314PRO HG113492 4.172 7.303 9.473 0.5702 1.4597 0.6178 314PRO HG213493 4.032 7.430 9.483 0.5258 1.4001 -0.7192 314PRO C13494 4.342 7.350 9.201 0.0689 -0.0608 0.0972 314PRO O13495 4.444 7.421 9.212 0.4520 0.6132 -0.2974 315ARG N13496 4.359 7.216 9.182 -0.6427 0.5579 0.0030 315ARG HN13497 4.283 7.152 9.170 -0.4241 0.4416 -0.8214 315ARG CA13498 4.486 7.150 9.184 0.1431 -0.5662 0.2294 315ARG HA13499 4.546 7.181 9.268 0.3081 -0.7221 0.1693 315ARG CB13500 4.471 6.992 9.205 -0.5263 -1.0014 1.1689 315ARG HB113501 4.567 6.942 9.182 0.2570 1.5568 -1.8598 315ARG HB213502 4.400 6.952 9.129 -2.9206 0.9621 2.2094 315ARG CG13503 4.424 6.957 9.345 -0.0392 0.2268 -0.3253 315ARG HG113504 4.334 7.008 9.384 1.6148 1.5617 1.9946 315ARG HG213505 4.505 6.998 9.408 0.9116 -0.6108 -0.9608 315ARG CD13506 4.416 6.802 9.361 0.3822 0.3189 0.1984 315ARG HD113507 4.388 6.767 9.462 -0.9586 -0.9008 -0.5494 315ARG HD213508 4.513 6.762 9.324 -0.4573 -1.3368 -0.3226 315ARG NE13509 4.304 6.755 9.276 -0.6803 0.2042 -0.0616 315ARG HE13510 4.256 6.819 9.216 0.0467 1.0495 0.2177 315ARG CZ13511 4.284 6.628 9.241 0.3623 0.1326 -0.4159 315ARG NH113512 4.327 6.521 9.300 -0.1127 -0.2887 0.0144 315ARG HH1113513 4.384 6.529 9.382 0.2501 1.4099 -0.3704 315ARG HH1213514 4.310 6.430 9.261 -1.2225 -0.3387 0.5804 315ARG NH213515 4.201 6.608 9.143 -0.4282 -0.0025 -0.0711 315ARG HH2113516 4.144 6.688 9.122 0.2310 0.4567 -0.1423 315ARG HH2213517 4.180 6.513 9.119 0.5018 -0.9963 2.7342 315ARG C13518 4.573 7.170 9.066 0.4118 0.5070 -0.9312 315ARG O13519 4.696 7.186 9.075 0.0292 0.5485 0.1175 316PHE N13520 4.500 7.191 8.953 -0.6679 0.0153 -0.0400 316PHE HN13521 4.400 7.186 8.958 -1.0132 3.7620 0.0496 316PHE CA13522 4.545 7.230 8.818 -0.3403 -0.0542 0.0068 316PHE HA13523 4.645 7.195 8.799 -0.0503 1.0248 -0.5084 316PHE CB13524 4.437 7.204 8.710 0.1065 -0.3124 -0.4416 316PHE HB113525 4.483 7.225 8.611 2.5781 -1.8587 0.2644 316PHE HB213526 4.350 7.270 8.727 1.3688 1.9660 -2.2711 316PHE CG13527 4.386 7.056 8.701 -0.7661 0.4578 -0.5336 316PHE CD113528 4.487 6.957 8.675 -0.7731 0.2911 0.2852 316PHE HD113529 4.591 6.977 8.654 -0.8466 -0.2747 -0.6665 316PHE CE113530 4.451 6.821 8.678 0.4681 0.0006 0.4404 316PHE HE113531 4.530 6.757 8.643 2.2531 1.7732 1.0349 316PHE CZ13532 4.316 6.779 8.706 -0.4792 0.1858 -0.3946 316PHE HZ13533 4.299 6.673 8.709 0.2730 0.0673 -0.1913 316PHE CD213534 4.255 7.012 8.735 0.4660 0.2145 -0.3375 316PHE HD213535 4.189 7.092 8.763 -0.2273 -1.0784 1.9943 316PHE CE213536 4.216 6.880 8.735 0.1747 0.3131 -0.1943 316PHE HE213537 4.122 6.839 8.768 1.3270 -0.6636 2.0969 316PHE C13538 4.575 7.379 8.817 0.9760 -0.8739 -0.4017 316PHE O13539 4.667 7.417 8.752 0.2253 -0.5657 0.1145 317ARG N13540 4.500 7.467 8.893 0.2733 0.3653 0.1088 317ARG HN13541 4.420 7.434 8.942 -0.3133 1.2756 -0.2145 317ARG CA13542 4.531 7.604 8.901 -0.0720 1.1826 0.9839 317ARG HA13543 4.540 7.648 8.803 1.6246 3.3178 2.0156 317ARG CB13544 4.423 7.670 8.977 -0.0032 -0.2417 -0.4855 317ARG HB113545 4.387 7.614 9.066 1.1504 -1.3293 -0.6783 317ARG HB213546 4.328 7.665 8.918 -1.1288 -0.1387 1.2410 317ARG CG13547 4.432 7.820 9.009 0.0416 0.8009 0.0009 317ARG HG113548 4.476 7.885 8.930 -2.0935 1.8773 -0.4023 317ARG HG213549 4.490 7.847 9.099 0.2937 -0.2505 0.1714 317ARG CD13550 4.288 7.870 9.018 0.1952 0.3800 0.1710 317ARG HD113551 4.234 7.808 9.093 -0.0292 -2.3591 -2.0965 317ARG HD213552 4.221 7.869 8.929 0.4057 0.9367 -0.0052 317ARG NE13553 4.300 8.016 9.053 0.2471 0.1640 0.4727 317ARG HE13554 4.383 8.066 9.030 0.2473 1.0377 2.1872 317ARG CZ13555 4.206 8.094 9.110 0.3793 -0.3034 0.1401 317ARG NH113556 4.084 8.049 9.133 0.1995 0.2583 0.4835 317ARG HH1113557 4.066 7.953 9.150 -0.9681 0.6138 1.3849 317ARG HH1213558 4.021 8.113 9.178 -0.2457 -0.2707 0.6204 317ARG NH213559 4.245 8.215 9.143 -0.3550 -0.9252 0.3179 317ARG HH2113560 4.338 8.224 9.177 -0.4005 -0.8985 0.4375 317ARG HH2213561 4.170 8.262 9.189 -0.5581 -0.7770 -0.1535 317ARG C13562 4.659 7.633 8.975 -0.4785 0.0750 0.0958 317ARG O13563 4.749 7.704 8.923 0.5798 -0.4868 0.1932 318GLN N13564 4.677 7.565 9.092 0.6853 0.3591 0.3622 318GLN HN13565 4.607 7.508 9.133 1.0950 -0.0663 0.4834 318GLN CA13566 4.802 7.567 9.162 -0.2379 0.4337 0.1359 318GLN HA13567 4.821 7.667 9.199 -1.8100 -0.0778 2.6090 318GLN CB13568 4.799 7.489 9.294 0.3922 0.4878 0.2904 318GLN HB113569 4.905 7.465 9.315 0.5428 1.1725 0.3376 318GLN HB213570 4.752 7.389 9.284 2.2419 -0.5860 1.6775 318GLN CG13571 4.749 7.574 9.416 -0.2742 0.7334 -0.0121 318GLN HG113572 4.830 7.648 9.432 -1.2106 1.5870 1.0117 318GLN HG213573 4.754 7.516 9.511 0.1857 0.5791 -0.1264 318GLN CD13574 4.632 7.668 9.405 0.1366 -0.0152 -0.0526 318GLN OE113575 4.640 7.752 9.316 -0.1931 -0.4820 0.1687 318GLN NE213576 4.535 7.660 9.498 -0.4463 -0.1312 0.7265 318GLN HE2113577 4.456 7.720 9.510 -1.7358 -1.8361 1.2193 318GLN HE2213578 4.545 7.595 9.573 0.9501 -0.3479 0.3814 318GLN C13579 4.922 7.525 9.080 -0.3807 0.6332 1.0167 318GLN O13580 5.018 7.603 9.076 -0.1467 0.5775 -0.1926 319ALA N13581 4.915 7.405 9.017 -0.3079 0.6249 -0.1351 319ALA HN13582 4.840 7.343 9.039 -0.0128 -0.7632 -2.6492 319ALA CA13583 5.018 7.350 8.925 -0.3944 0.3463 -0.1479 319ALA HA13584 5.101 7.333 8.992 -2.4069 -1.0115 2.1202 319ALA CB13585 4.959 7.214 8.866 -0.2812 -0.3348 0.5962 319ALA HB113586 4.866 7.241 8.812 0.5085 2.3074 0.3740 319ALA HB213587 4.924 7.146 8.947 -3.3064 -0.1910 -0.4652 319ALA HB313588 5.029 7.171 8.792 2.1766 -0.9157 3.0954 319ALA C13589 5.059 7.443 8.802 0.6210 0.1351 -0.1216 319ALA O13590 5.170 7.440 8.753 -0.0337 -0.1567 -0.9722 319ALA NT13591 4.959 7.520 8.746 0.3550 -0.0484 -1.2882 319ALA HNT13592 4.883 7.533 8.808 1.8756 0.3826 0.5555 319ALA CAT13593 4.977 7.599 8.632 -0.4795 0.9187 0.3790 319ALA HT113594 4.876 7.640 8.611 -1.1818 -0.3790 1.0480 319ALA HT213595 5.009 7.534 8.548 0.0188 0.7780 0.6695 319ALA HT313596 5.047 7.683 8.653 2.1842 -1.0206 -0.1747 320POPC N13597 5.231 8.385 9.285 0.1433 -0.1903 -0.9203 320POPC C1213598 5.187 8.481 9.171 -0.8712 -0.2044 0.0339 320POPC H12A13599 5.184 8.422 9.081 -0.6807 1.7670 -1.3193 320POPC H12B13600 5.256 8.561 9.151 -1.0255 -0.0595 0.0821 320POPC C1313601 5.159 8.258 9.266 -0.0726 0.2202 0.0757 320POPC H13A13602 5.173 8.189 9.348 3.1126 1.1093 0.4255 320POPC H13B13603 5.054 8.285 9.263 -0.4863 -1.3390 -1.5199 320POPC H13C13604 5.186 8.214 9.171 -1.2587 2.8996 -1.6134 320POPC C1413605 5.376 8.353 9.276 -0.8011 0.1868 0.7016 320POPC H14A13606 5.400 8.300 9.184 -1.0726 -0.3983 0.9692 320POPC H14B13607 5.439 8.440 9.279 -0.7191 0.1583 0.0503 320POPC H14C13608 5.406 8.281 9.351 1.1794 -0.9551 -1.0520 320POPC C1513609 5.207 8.442 9.421 0.0977 -0.2679 0.0422 320POPC H15A13610 5.242 8.376 9.499 3.1549 0.8981 -0.2088 320POPC H15B13611 5.102 8.465 9.435 -0.1198 1.0655 -2.9888 320POPC H15C13612 5.268 8.529 9.435 2.2991 -1.4024 -1.8483 320POPC C1113613 5.042 8.536 9.183 -0.0871 0.4135 0.7233 320POPC H11A13614 5.024 8.587 9.086 0.2201 0.2527 0.5798 320POPC H11B13615 5.030 8.614 9.260 -0.5977 0.4955 0.5646 320POPC P13616 4.812 8.447 9.281 -0.0730 0.2057 -0.5023 320POPC O1313617 4.853 8.492 9.415 0.3234 -0.3084 -0.2289 320POPC O1413618 4.733 8.319 9.276 0.2087 -0.1783 -0.1337 320POPC O1213619 4.947 8.429 9.197 -0.2959 0.3015 -0.7505 320POPC O1113620 4.736 8.569 9.209 -0.5911 -0.0148 -0.6113 320POPC C113621 4.604 8.547 9.159 -0.4091 0.1209 -0.0536 320POPC HA13622 4.553 8.645 9.164 1.7080 1.2635 0.7597 320POPC HB13623 4.539 8.486 9.224 0.0314 -0.9447 -0.5892 320POPC C213624 4.606 8.481 9.015 0.1811 0.4651 -0.4754 320POPC HS13625 4.668 8.390 9.028 -0.2306 0.5164 2.4646 320POPC O2113626 4.680 8.578 8.927 0.6412 -0.4754 -0.3594 320POPC C2113627 4.775 8.524 8.853 0.5339 0.3305 0.0620 320POPC O2213628 4.801 8.406 8.846 -0.2843 0.2806 -0.2280 320POPC C2213629 4.843 8.631 8.766 -0.3790 0.6543 -0.3516 320POPC H2R13630 4.929 8.577 8.722 0.5386 1.1407 0.8058 320POPC H2S13631 4.871 8.709 8.840 1.0819 -0.3512 0.1792 320POPC C313632 4.465 8.444 8.959 -0.3205 0.0189 -0.2527 320POPC HX13633 4.400 8.535 8.961 -0.7513 -0.2822 1.2979 320POPC HY13634 4.420 8.376 9.034 -0.7871 1.5555 0.9300 320POPC O3113635 4.454 8.395 8.822 -0.2540 -0.2391 0.5940 320POPC C3113636 4.482 8.270 8.817 0.4213 0.4294 -0.8081 320POPC O3213637 4.507 8.189 8.912 -0.1507 -0.2887 0.7777 320POPC C3213638 4.481 8.236 8.668 -0.3793 0.7105 0.1335 320POPC H2X13639 4.567 8.294 8.629 -1.2646 1.5069 -0.6964 320POPC H2Y13640 4.385 8.273 8.625 0.7123 2.2221 -1.1312 320POPC C2313641 4.754 8.685 8.649 -0.4871 0.4869 0.3293 320POPC H3R13642 4.810 8.767 8.599 -1.3621 -0.0872 -1.6713 320POPC H3S13643 4.656 8.718 8.691 0.5876 0.5001 3.0240 320POPC C2413644 4.735 8.580 8.534 0.3791 0.1220 1.0113 320POPC H4R13645 4.691 8.647 8.457 0.3942 -0.7523 0.2249 320POPC H4S13646 4.650 8.514 8.559 1.2105 -1.3199 0.1753 320POPC C2513647 4.859 8.500 8.480 0.6059 -0.0323 -0.3923 320POPC H5R13648 4.872 8.412 8.547 1.3716 -0.6609 -1.3205 320POPC H5S13649 4.949 8.565 8.483 0.7713 -0.0809 -2.3997 320POPC C2613650 4.837 8.449 8.336 0.3842 0.5953 -0.4859 320POPC H6R13651 4.923 8.385 8.308 1.1600 0.5524 1.8184 320POPC H6S13652 4.840 8.539 8.270 0.7715 2.4863 1.9525 320POPC C2713653 4.700 8.373 8.321 -0.2612 -0.2887 0.2272 320POPC H7R13654 4.618 8.449 8.315 0.3494 0.4137 0.5743 320POPC H7S13655 4.680 8.304 8.405 -0.3755 -0.2241 0.2544 320POPC C2813656 4.702 8.284 8.193 0.0597 -0.4952 -0.8685 320POPC H8R13657 4.601 8.244 8.175 -0.0305 0.3056 -2.2653 320POPC H8S13658 4.759 8.195 8.228 -2.1130 -1.0443 1.5614 320POPC C2913659 4.759 8.351 8.072 -0.2156 0.2372 -0.2034 320POPC H9113660 4.869 8.354 8.066 -0.3021 1.8442 -1.6585 320POPC C21013661 4.682 8.423 7.992 -1.0108 0.5985 -0.2724 320POPC H10113662 4.724 8.471 7.902 0.0963 -1.8863 -1.1631 320POPC C21113663 4.529 8.418 8.003 -0.9400 -0.2313 0.1042 320POPC H11R13664 4.485 8.516 7.975 -1.7612 -0.5226 0.3533 320POPC H11S13665 4.480 8.408 8.103 -0.3572 1.5107 0.6128 320POPC C21213666 4.483 8.312 7.902 -0.3521 -0.0484 -0.2986 320POPC H12R13667 4.372 8.321 7.908 -0.2439 1.6599 -0.1748 320POPC H12S13668 4.524 8.215 7.937 0.2116 0.9150 1.8438 320POPC C21313669 4.519 8.346 7.761 -0.3367 -0.2056 0.3195 320POPC H13R13670 4.618 8.309 7.727 0.5233 -0.0450 2.4773 320POPC H13S13671 4.508 8.453 7.735 0.5654 -1.0048 -4.2271 320POPC C21413672 4.435 8.283 7.648 -0.0040 -0.1753 -0.5296 320POPC H14R13673 4.330 8.317 7.664 0.3673 -0.3660 3.1885 320POPC H14S13674 4.457 8.175 7.644 -0.7493 -0.3503 -0.0967 320POPC C21513675 4.477 8.339 7.514 0.2424 0.7149 0.2269 320POPC 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366POPC H13Y19884 9.606 6.687 7.068 -0.0475 -1.1925 -2.7019 366POPC C31419885 9.701 6.837 6.947 -0.2359 0.3170 0.1960 366POPC H14X19886 9.784 6.816 7.017 0.0225 1.8969 0.4196 366POPC H14Y19887 9.690 6.945 6.922 -0.9300 -0.0669 -1.3405 366POPC C31519888 9.730 6.774 6.819 -0.3999 0.8219 -0.4655 366POPC H15X19889 9.655 6.810 6.746 -0.4442 -0.7687 -1.2478 366POPC H15Y19890 9.722 6.664 6.835 -3.3698 0.7245 -1.9798 366POPC C31619891 9.864 6.807 6.767 -0.4252 0.3937 0.5929 366POPC H16X19892 9.891 6.772 6.665 3.5305 -0.4770 1.7726 366POPC H16Y19893 9.939 6.754 6.831 0.2046 -1.7854 -1.8089 366POPC H16Z19894 9.877 6.916 6.785 1.3174 0.3218 0.0071 367POPC N19895 3.496 8.607 9.094 0.0126 -0.1330 0.2957 367POPC C1219896 3.593 8.517 9.008 -0.0221 -1.0258 0.4461 367POPC H12A19897 3.684 8.492 9.059 0.4585 -0.1741 0.0261 367POPC H12B19898 3.608 8.585 8.926 -0.8203 -1.6755 -0.2588 367POPC C1319899 3.380 8.647 9.005 0.5614 -0.5016 -0.2464 367POPC H13A19900 3.343 8.563 8.949 0.0545 -1.8325 1.9959 367POPC 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382POPC O3121943 11.688 8.184 8.226 -0.3380 0.1065 0.1801 382POPC C3121944 11.604 8.153 8.133 0.0983 0.2138 -0.0212 382POPC O3221945 11.481 8.186 8.127 0.6415 -0.1646 -0.8319 382POPC C3221946 11.684 8.074 8.028 -0.8742 -0.3626 0.1958 382POPC H2X21947 11.776 8.040 8.081 0.0670 -1.6140 -2.0952 382POPC H2Y21948 11.719 8.147 7.951 -3.7767 0.8751 -0.0678 382POPC C2321949 11.250 7.964 8.190 -0.1715 -0.1160 -0.9465 382POPC H3R21950 11.338 7.971 8.123 0.6319 0.6127 0.1483 382POPC H3S21951 11.215 8.066 8.219 -1.2767 -1.3414 2.5851 382POPC C2421952 11.141 7.874 8.138 0.0842 0.6033 -0.0833 382POPC H4R21953 11.063 7.835 8.206 0.7547 -1.5296 -0.4606 382POPC H4S21954 11.191 7.791 8.084 -1.0722 -0.4116 0.3749 382POPC C2521955 11.065 7.936 8.016 -0.2986 -0.5578 -0.0620 382POPC H5R21956 11.018 7.855 7.955 0.1098 -1.4175 0.7297 382POPC H5S21957 11.146 7.987 7.960 -1.6295 2.8051 0.8488 382POPC C2621958 10.954 8.041 8.044 -0.8848 0.5808 -0.6080 382POPC H6R21959 10.989 8.108 8.126 2.9420 -1.3956 -0.3857 382POPC H6S21960 10.863 7.991 8.082 -0.4762 -1.2857 -1.9579 382POPC C2721961 10.928 8.123 7.922 0.1226 0.2303 0.5702 382POPC H7R21962 10.909 8.050 7.840 -0.1578 0.1739 0.6833 382POPC H7S21963 11.018 8.178 7.888 0.0151 -1.8531 -3.7998 382POPC C2821964 10.802 8.215 7.942 -0.2443 -0.1022 -0.1876 382POPC H8R21965 10.829 8.279 8.029 0.8769 -0.3746 -0.3159 382POPC H8S21966 10.707 8.160 7.960 0.6123 -1.7117 -0.4235 382POPC C2921967 10.785 8.309 7.824 -0.0589 -0.2851 -0.1481 382POPC H9121968 10.846 8.400 7.841 -0.8256 0.5055 -1.4543 382POPC C21021969 10.704 8.297 7.716 -0.4163 -0.8190 -0.6507 382POPC H10121970 10.686 8.390 7.660 3.5311 0.4453 -0.0926 382POPC C21121971 10.617 8.184 7.675 -0.7992 -0.1364 0.8820 382POPC H11R21972 10.509 8.203 7.693 -1.5878 -1.5276 -1.8745 382POPC H11S21973 10.637 8.096 7.740 1.6064 -1.2089 -1.1120 382POPC C21221974 10.641 8.132 7.530 0.0665 0.2317 0.7816 382POPC H12R21975 10.663 8.217 7.461 3.5989 0.0202 1.5039 382POPC H12S21976 10.549 8.080 7.494 1.4415 -2.6671 1.1767 382POPC C21321977 10.765 8.036 7.520 -0.0144 0.1311 -0.1377 382POPC H13R21978 10.748 7.940 7.573 1.4879 0.4936 1.0467 382POPC H13S21979 10.846 8.097 7.565 -0.1352 0.8209 -0.8268 382POPC C21421980 10.804 8.005 7.381 0.3767 -1.1345 0.2177 382POPC H14R21981 10.817 8.089 7.310 -0.6294 -2.2220 -1.3345 382POPC H14S21982 10.728 7.950 7.320 -0.1649 -0.3521 0.1767 382POPC C21521983 10.937 7.942 7.391 -0.3874 0.4001 0.0655 382POPC H15R21984 10.951 7.864 7.470 2.7907 0.2356 -0.5385 382POPC H15S21985 11.015 8.015 7.421 -0.0731 -0.2541 0.9169 382POPC C21621986 10.987 7.872 7.264 0.8580 0.5647 0.9498 382POPC H16R21987 10.917 7.787 7.246 -2.1662 3.0086 0.1966 382POPC H16S21988 11.090 7.833 7.274 2.8851 4.1426 -2.8524 382POPC C21721989 10.991 7.959 7.148 -0.0118 -0.3234 -0.3572 382POPC H17R21990 11.060 8.045 7.162 -1.7269 0.8141 1.5965 382POPC H17S21991 10.895 8.012 7.134 1.3833 2.3072 -0.6400 382POPC C21821992 11.033 7.893 7.016 0.1215 -0.0267 0.8786 382POPC H18R21993 11.134 7.849 7.026 0.7440 0.9288 -0.7567 382POPC H18S21994 11.031 7.964 6.930 -0.0502 -1.4800 -0.3674 382POPC H18T21995 10.952 7.818 7.002 0.0145 0.2877 -0.3842 382POPC C3321996 11.594 7.958 7.967 -0.2556 -0.2517 0.4068 382POPC H3X21997 11.555 7.896 8.050 1.1955 -1.2598 0.3690 382POPC H3Y21998 11.666 7.890 7.915 -1.3715 -0.8163 -0.4327 382POPC C3421999 11.482 7.984 7.856 -0.2146 0.8705 -0.0434 382POPC H4X22000 11.523 8.051 7.778 -1.0988 -0.0132 -1.2995 382POPC H4Y22001 11.403 8.038 7.913 1.1404 -0.3046 3.2482 382POPC C3522002 11.432 7.848 7.797 0.5244 -0.0927 0.1256 382POPC H5X22003 11.416 7.777 7.881 0.2725 0.2371 0.3581 382POPC H5Y22004 11.501 7.800 7.725 1.5565 2.7730 -0.9315 382POPC C3622005 11.299 7.869 7.717 0.6125 0.4126 0.5730 382POPC H6X22006 11.243 7.955 7.759 2.2628 1.6281 0.3600 382POPC H6Y22007 11.233 7.779 7.711 2.2731 -0.9489 1.6168 382POPC C3722008 11.313 7.907 7.565 0.1493 0.2523 -0.6656 382POPC H7X22009 11.217 7.895 7.510 -1.1494 -0.6777 1.6522 382POPC H7Y22010 11.390 7.844 7.515 0.6256 1.1687 -1.1012 382POPC C3822011 11.359 8.054 7.543 0.2069 -0.4952 -0.3965 382POPC H8X22012 11.463 8.066 7.581 0.9951 -2.5068 -1.7237 382POPC H8Y22013 11.297 8.117 7.610 -0.4369 -0.9647 -0.5446 382POPC C3922014 11.338 8.105 7.397 0.1279 -0.2320 -0.0797 382POPC H9X22015 11.232 8.102 7.364 -0.2782 -2.4555 1.2206 382POPC H9Y22016 11.388 8.034 7.327 0.5015 1.2575 -1.3773 382POPC C31022017 11.415 8.233 7.373 0.2009 -0.0784 -0.0696 382POPC H10X22018 11.523 8.208 7.381 0.0634 -0.8574 -0.5482 382POPC H10Y22019 11.387 8.315 7.443 -2.5990 -0.7300 -0.3379 382POPC C31122020 11.390 8.296 7.234 0.3436 0.1673 0.4309 382POPC H11X22021 11.282 8.311 7.216 0.3684 -0.5456 -0.3971 382POPC H11Y22022 11.418 8.223 7.155 0.8553 0.7537 0.0647 382POPC C31222023 11.461 8.436 7.209 0.4718 -0.1048 0.1310 382POPC H12X22024 11.436 8.464 7.105 -1.3426 -0.7082 0.3690 382POPC H12Y22025 11.566 8.410 7.235 0.0834 -0.1756 1.7218 382POPC C31322026 11.415 8.550 7.298 0.2033 -0.5860 0.2362 382POPC H13X22027 11.418 8.515 7.403 -2.2854 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0.3109 -3.2050 -1.9696 383POPC H13B22045 7.023 1.974 9.400 -0.8998 1.6952 -3.6410 383POPC H13C22046 6.990 2.123 9.493 0.3625 -0.0092 -0.2895 383POPC C1422047 6.812 1.934 9.275 0.2184 0.0097 -0.0743 383POPC H14A22048 6.792 1.849 9.338 2.4819 -0.4856 0.0956 383POPC H14B22049 6.732 1.948 9.205 -0.8918 -2.0669 0.6816 383POPC H14C22050 6.905 1.908 9.225 0.5046 1.3186 -0.2399 383POPC C1522051 6.910 2.153 9.239 0.3305 0.3211 -0.2667 383POPC H15A22052 6.936 2.249 9.281 0.7805 -0.5618 1.6095 383POPC H15B22053 6.841 2.165 9.157 -1.0149 -0.9982 0.6192 383POPC H15C22054 6.998 2.104 9.200 0.0045 -1.1332 0.6977 383POPC C1122055 6.596 2.151 9.307 -0.7525 0.0852 -0.5373 383POPC H11A22056 6.540 2.235 9.353 -0.6466 -1.7710 3.4191 383POPC H11B22057 6.543 2.054 9.313 3.1838 -2.2418 1.0984 383POPC P22058 6.580 2.115 9.043 0.0760 0.0782 0.4361 383POPC O1322059 6.431 2.120 9.053 -0.2203 0.3149 -0.2386 383POPC O1422060 6.645 1.981 9.024 0.8445 0.2635 0.2281 383POPC O1222061 6.636 2.185 9.171 -0.1328 -0.6147 0.4514 383POPC O1122062 6.629 2.209 8.920 0.0053 -0.0447 -0.3341 383POPC C122063 6.766 2.225 8.891 0.0983 0.9366 -0.1959 383POPC HA22064 6.830 2.143 8.929 -2.2241 -0.3511 1.1457 383POPC HB22065 6.794 2.325 8.931 -1.2673 2.2972 -2.4170 383POPC C222066 6.796 2.222 8.741 -0.3728 0.6991 0.4027 383POPC HS22067 6.894 2.274 8.733 -0.4875 0.9721 0.7248 383POPC O2122068 6.692 2.285 8.658 -0.0933 0.2893 -0.4261 383POPC C2122069 6.696 2.423 8.662 -0.3366 -0.5874 0.2284 383POPC O2222070 6.769 2.487 8.739 -0.0453 0.1508 -0.4262 383POPC C2222071 6.607 2.481 8.548 -0.8031 -0.3068 0.4470 383POPC H2R22072 6.509 2.445 8.585 -0.6924 0.5509 1.6185 383POPC H2S22073 6.644 2.430 8.456 4.1026 1.3099 1.2433 383POPC C322074 6.826 2.075 8.691 0.3201 -0.3791 -0.0239 383POPC HX22075 6.725 2.028 8.695 -0.4170 1.2523 2.4564 383POPC HY22076 6.902 2.022 8.753 1.1970 0.5615 -0.2772 383POPC O3122077 6.871 2.076 8.552 -0.2723 0.5505 -0.4681 383POPC C3122078 6.994 2.076 8.524 0.1928 -0.0612 0.3343 383POPC O3222079 7.090 2.069 8.598 0.1539 -0.0380 -0.5153 383POPC C3222080 7.001 2.104 8.376 -0.5378 0.0507 -0.1918 383POPC H2X22081 6.920 2.172 8.341 -1.6619 -1.0898 0.0868 383POPC H2Y22082 6.983 2.011 8.318 -1.8406 0.0729 0.1431 383POPC C2322083 6.628 2.640 8.516 0.3155 0.2356 0.0268 383POPC H3R22084 6.733 2.674 8.520 1.4728 -3.0202 0.8182 383POPC H3S22085 6.558 2.687 8.588 0.0142 1.5813 -1.1062 383POPC C2422086 6.590 2.673 8.374 0.2348 -0.5777 0.2630 383POPC H4R22087 6.659 2.627 8.300 -0.6012 0.2718 -1.0835 383POPC H4S22088 6.604 2.783 8.365 -1.7407 -0.2433 0.7130 383POPC C2522089 6.450 2.640 8.332 0.0841 0.3346 -0.3124 383POPC H5R22090 6.377 2.676 8.408 2.7893 -1.2866 3.3496 383POPC H5S22091 6.426 2.531 8.336 0.2755 0.3054 0.0093 383POPC C2622092 6.428 2.696 8.192 0.1503 -0.1547 0.0982 383POPC H6R22093 6.491 2.635 8.125 3.5115 1.9315 1.0710 383POPC H6S22094 6.469 2.799 8.192 0.8732 -0.3633 2.7970 383POPC C2722095 6.283 2.681 8.145 0.5079 -0.1946 0.0053 383POPC H7R22096 6.227 2.738 8.222 -1.0002 0.3785 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383POPC C21422114 6.337 2.964 7.359 0.5843 -0.0610 0.5387 383POPC H14R22115 6.416 2.946 7.284 1.0582 -1.7937 1.3919 383POPC H14S22116 6.315 3.073 7.350 1.4967 -0.0670 -3.6415 383POPC C21522117 6.195 2.906 7.318 0.6655 -0.0065 -0.3211 383POPC H15R22118 6.125 2.926 7.402 1.6874 4.7679 -0.2810 383POPC H15S22119 6.210 2.797 7.306 -0.0976 -0.2597 0.8679 383POPC C21622120 6.130 2.955 7.185 0.0848 -0.7694 -0.0898 383POPC H16R22121 6.031 2.905 7.197 1.3190 -2.8756 2.5223 383POPC H16S22122 6.186 2.911 7.100 -2.2917 -0.0786 -2.1114 383POPC C21722123 6.119 3.108 7.164 0.4498 -0.1570 0.0928 383POPC H17R22124 6.220 3.152 7.158 1.3211 -2.0468 -0.0036 383POPC H17S22125 6.070 3.158 7.250 0.8400 2.2246 -0.9814 383POPC C21822126 6.033 3.143 7.041 0.1550 -0.4827 -0.2810 383POPC H18R22127 5.930 3.103 7.050 0.0375 -0.0650 0.3091 383POPC H18S22128 6.089 3.089 6.962 -0.1075 -1.4509 0.1795 383POPC H18T22129 6.045 3.251 7.018 0.6328 -0.2495 0.9492 383POPC C3322130 7.138 2.162 8.336 0.0297 -0.5418 0.7243 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2.046 7.598 -0.3890 0.0724 -0.6968 383POPC H9X22149 6.922 2.096 7.502 0.8236 -0.2621 -1.1828 383POPC H9Y22150 6.855 2.009 7.651 0.5541 -2.2853 -0.5819 383POPC C31022151 7.019 1.916 7.580 1.0098 -0.3642 0.6591 383POPC H10X22152 7.044 1.872 7.679 2.3294 0.3689 0.6735 383POPC H10Y22153 7.117 1.930 7.530 0.6654 0.2835 0.1501 383POPC C31122154 6.930 1.810 7.503 0.0892 0.4441 -0.5980 383POPC H11X22155 6.883 1.852 7.411 0.2688 -0.4691 -1.1115 383POPC H11Y22156 6.833 1.784 7.552 1.0734 -0.1147 1.1189 383POPC C31222157 7.014 1.685 7.469 0.2355 -0.0873 0.1597 383POPC H12X22158 7.051 1.644 7.565 -0.7536 1.7837 1.3955 383POPC H12Y22159 7.109 1.721 7.422 1.5729 -1.5507 1.6238 383POPC C31322160 6.948 1.574 7.386 -0.5489 0.3885 1.0391 383POPC H13X22161 7.027 1.520 7.330 -2.5355 -3.0711 1.3050 383POPC H13Y22162 6.884 1.626 7.311 -4.1491 -3.1448 1.2870 383POPC C31422163 6.868 1.475 7.470 0.9665 0.1191 -0.1113 383POPC H14X22164 6.802 1.529 7.541 0.3933 0.5453 -0.9561 383POPC H14Y22165 6.937 1.417 7.535 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8.350 -0.0469 0.0261 0.0660 430POPC H3X28429 2.086 9.471 8.369 -2.1898 -0.4247 0.4697 430POPC H3Y28430 2.014 9.325 8.304 -0.9008 1.7227 0.2910 430POPC C3428431 2.230 9.335 8.262 -0.1184 0.6218 0.2504 430POPC H4X28432 2.245 9.225 8.265 -3.0842 0.1285 0.0740 430POPC H4Y28433 2.319 9.379 8.312 -0.1664 -0.0522 0.9467 430POPC C3528434 2.223 9.391 8.118 -0.0229 -0.1357 -0.0001 430POPC H5X28435 2.222 9.502 8.114 1.3185 -0.1386 -1.8274 430POPC H5Y28436 2.132 9.361 8.063 0.9707 -1.7606 -0.8198 430POPC C3628437 2.352 9.342 8.042 -0.2866 -0.3933 0.1238 430POPC H6X28438 2.367 9.236 8.071 1.2538 -0.7405 -1.6837 430POPC H6Y28439 2.446 9.394 8.073 0.5567 -0.4080 -2.2045 430POPC C3728440 2.346 9.345 7.890 0.5709 -0.5119 -0.1369 430POPC H7X28441 2.344 9.448 7.848 -1.2152 -0.1639 0.6870 430POPC H7Y28442 2.250 9.294 7.866 -0.5894 1.4654 0.1007 430POPC C3828443 2.454 9.273 7.809 0.3903 -0.1167 -0.0539 430POPC H8X28444 2.458 9.164 7.830 1.6121 -0.4048 -1.6150 430POPC H8Y28445 2.539 9.343 7.822 -0.5769 1.1015 -0.1548 430POPC C3928446 2.431 9.294 7.663 0.2622 -0.0208 0.1092 430POPC H9X28447 2.421 9.404 7.647 -4.4882 0.3333 3.3636 430POPC H9Y28448 2.338 9.239 7.637 0.6221 0.3543 -2.2115 430POPC C31028449 2.540 9.251 7.564 0.1247 -0.1805 -0.3095 430POPC H10X28450 2.636 9.291 7.603 0.5537 -0.8357 -0.6708 430POPC H10Y28451 2.521 9.310 7.471 0.4831 -0.8722 -0.8355 430POPC C31128452 2.558 9.106 7.545 0.1817 0.2431 -0.1374 430POPC H11X28453 2.551 9.069 7.650 -1.1378 1.1031 0.0996 430POPC H11Y28454 2.657 9.083 7.500 0.0969 1.3244 -0.9008 430POPC C31228455 2.443 9.051 7.459 -0.3715 0.5914 0.3539 430POPC H12X28456 2.457 9.087 7.354 0.4837 -2.2100 -0.5763 430POPC H12Y28457 2.349 9.083 7.509 -1.4147 -1.2339 -0.3589 430POPC C31328458 2.431 8.898 7.472 0.6663 0.1782 -0.6134 430POPC H13X28459 2.473 8.867 7.569 0.0957 0.6708 -0.2001 430POPC H13Y28460 2.487 8.850 7.389 2.1746 -0.8508 0.9482 430POPC C31428461 2.285 8.840 7.450 -0.8156 0.2148 0.6982 430POPC H14X28462 2.283 8.822 7.341 0.3804 0.1014 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H2Y28514 11.124 2.295 8.610 -0.1767 0.0921 -0.5728 431POPC C2328515 11.735 1.867 8.605 0.1021 -0.8225 -0.3615 431POPC H3R28516 11.670 1.944 8.560 1.8073 0.0166 -1.5183 431POPC H3S28517 11.696 1.765 8.586 1.1640 -1.2885 -0.1391 431POPC C2428518 11.879 1.872 8.552 0.0622 0.0601 -0.0517 431POPC H4R28519 11.899 1.805 8.466 0.5087 0.0263 0.0737 431POPC H4S28520 11.945 1.839 8.636 -0.7369 0.4124 0.7328 431POPC C2528521 11.920 2.014 8.509 0.4617 0.0329 -0.0497 431POPC H5R28522 11.923 2.073 8.604 -0.7634 -0.7101 0.4812 431POPC H5S28523 11.839 2.060 8.449 1.2019 1.1637 -0.2149 431POPC C2628524 12.054 2.027 8.432 -0.0856 0.6472 -0.0935 431POPC H6R28525 12.133 1.981 8.495 -2.0827 -2.8273 0.0953 431POPC H6S28526 12.094 2.131 8.427 -0.0793 0.6969 0.7425 431POPC C2728527 12.039 1.958 8.297 0.7234 0.1461 0.2976 431POPC H7R28528 11.935 1.982 8.266 0.4639 -0.7174 0.4819 431POPC H7S28529 12.065 1.851 8.302 1.0982 0.2841 1.7166 431POPC C2828530 12.135 2.027 8.197 1.4119 0.3602 0.1452 431POPC H8R28531 12.233 2.026 8.251 1.6832 1.5253 -0.2928 431POPC H8S28532 12.114 2.135 8.189 0.7470 0.1734 -0.8423 431POPC C2928533 12.124 1.954 8.068 0.2571 -0.3569 0.1495 431POPC H9128534 12.168 1.854 8.066 -0.7683 -0.8183 0.3016 431POPC C21028535 12.068 2.007 7.955 0.8692 -0.7514 0.1270 431POPC H10128536 12.071 1.936 7.871 2.4706 -1.7991 1.0104 431POPC C21128537 12.006 2.143 7.940 0.5045 -0.4373 0.7603 431POPC H11R28538 12.060 2.192 7.856 0.0816 -1.8423 -0.3715 431POPC H11S28539 12.008 2.198 8.036 0.4673 2.2134 -0.6583 431POPC C21228540 11.855 2.144 7.897 0.0606 -0.3104 0.6703 431POPC H12R28541 11.798 2.090 7.976 -0.3953 -0.8620 -0.0226 431POPC H12S28542 11.845 2.093 7.799 -3.3643 -0.1878 0.8350 431POPC C21328543 11.803 2.287 7.877 0.6725 0.0166 -1.0979 431POPC H13R28544 11.867 2.337 7.801 2.9954 -0.2732 0.5658 431POPC H13S28545 11.803 2.344 7.972 1.3093 -0.4429 -0.8202 431POPC C21428546 11.661 2.273 7.832 -0.3458 0.5392 1.1301 431POPC H14R28547 11.605 2.197 7.892 1.4181 -1.1486 0.7609 431POPC H14S28548 11.670 2.230 7.730 -2.0366 1.7996 0.4107 431POPC C21528549 11.582 2.403 7.817 0.0989 -0.2886 0.0669 431POPC H15R28550 11.552 2.444 7.916 -1.3331 -0.0698 -0.4259 431POPC H15S28551 11.484 2.385 7.767 -0.6563 0.4388 1.2291 431POPC C21628552 11.641 2.509 7.724 -0.3727 0.1695 0.0014 431POPC H16R28553 11.551 2.550 7.674 -0.8915 0.5643 1.2448 431POPC H16S28554 11.692 2.473 7.631 1.1394 0.4736 0.6808 431POPC C21728555 11.711 2.616 7.801 -0.1756 -0.1697 -0.6763 431POPC H17R28556 11.811 2.575 7.827 -0.3650 -0.1404 0.1179 431POPC H17S28557 11.656 2.636 7.895 -0.1808 -2.1642 -0.2136 431POPC C21828558 11.732 2.738 7.718 0.2526 -0.2045 0.3399 431POPC H18R28559 11.634 2.782 7.688 -0.1433 0.9954 3.0770 431POPC H18S28560 11.795 2.711 7.631 3.1838 0.0804 2.2523 431POPC H18T28561 11.785 2.820 7.771 1.3682 1.0547 -2.4955 431POPC C3328562 11.270 2.431 8.494 0.1418 -0.7574 0.1169 431POPC H3X28563 11.340 2.351 8.464 -1.4408 -1.5328 -1.7577 431POPC H3Y28564 11.329 2.522 8.519 -1.0985 0.1948 -0.2650 431POPC C3428565 11.179 2.475 8.379 -0.0709 -0.1307 -0.1698 431POPC H4X28566 11.116 2.555 8.423 -2.4312 -1.0068 -1.8053 431POPC H4Y28567 11.114 2.389 8.355 -2.1726 0.8717 1.5759 431POPC C3528568 11.257 2.509 8.256 -0.1659 -0.4605 -0.1602 431POPC H5X28569 11.294 2.413 8.216 -3.5707 -1.5937 -0.9337 431POPC H5Y28570 11.341 2.578 8.280 -0.8352 0.2181 0.2792 431POPC C3628571 11.185 2.585 8.141 0.0531 0.6356 -0.1185 431POPC H6X28572 11.147 2.681 8.181 0.0470 0.5172 0.1689 431POPC H6Y28573 11.097 2.522 8.115 -1.1264 1.9324 0.5874 431POPC C3728574 11.262 2.618 8.011 -0.0079 -0.4095 0.1392 431POPC H7X28575 11.311 2.526 7.973 1.2357 0.6510 -0.9586 431POPC H7Y28576 11.348 2.686 8.030 -1.8625 1.5036 2.3588 431POPC C3828577 11.177 2.677 7.893 0.1403 -0.1549 -0.6121 431POPC H8X28578 11.104 2.748 7.937 1.8339 0.0882 2.0394 431POPC H8Y28579 11.106 2.601 7.853 0.4310 -1.2581 0.8817 431POPC C3928580 11.249 2.766 7.786 -0.6365 0.0690 -0.1203 431POPC H9X28581 11.336 2.708 7.749 1.0557 1.4982 1.4063 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436POPC C3329232 10.758 10.894 8.241 -0.5716 -0.4088 0.2873 436POPC H3X29233 10.649 10.887 8.260 -0.6892 0.3410 -0.0988 436POPC H3Y29234 10.821 10.845 8.318 1.9529 -0.8449 -1.8705 436POPC C3429235 10.774 10.811 8.112 0.3558 -0.1055 -0.1300 436POPC H4X29236 10.740 10.870 8.024 0.9413 2.7343 1.4101 436POPC H4Y29237 10.711 10.723 8.136 0.3240 0.1415 0.7150 436POPC C3529238 10.910 10.740 8.091 1.1402 -0.2845 -0.3010 436POPC H5X29239 10.929 10.664 8.169 4.1084 -0.2679 -0.8781 436POPC H5Y29240 10.990 10.816 8.100 0.5870 0.0944 1.8836 436POPC C3629241 10.920 10.669 7.957 0.3705 -0.2374 -0.0686 436POPC H6X29242 10.907 10.742 7.874 -1.2932 0.9836 1.2016 436POPC H6Y29243 10.838 10.595 7.957 1.2009 -1.1803 -0.0787 436POPC C3729244 11.059 10.597 7.939 -0.0142 -0.8999 -0.3021 436POPC H7X29245 11.050 10.514 8.012 0.1261 -0.1746 0.5617 436POPC H7Y29246 11.142 10.663 7.972 -1.6596 1.1378 0.0157 436POPC C3829247 11.094 10.548 7.797 -0.1265 0.1875 -0.4555 436POPC H8X29248 11.014 10.483 7.755 -0.1205 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437POPC C3929384 2.651 12.255 7.806 0.7783 1.2337 -0.2956 437POPC H9X29385 2.666 0.015 7.698 0.5109 -0.8891 -0.7889 437POPC H9Y29386 2.555 0.036 7.843 0.0375 0.4030 -1.2210 437POPC C31029387 2.632 12.099 7.828 -1.0612 -0.4853 -0.1041 437POPC H10X29388 2.609 12.082 7.935 -1.3931 -0.9362 -0.2448 437POPC H10Y29389 2.723 12.046 7.794 -0.7883 0.1792 -0.4215 437POPC C31129390 2.528 12.020 7.741 -0.0420 0.0705 -1.1349 437POPC H11X29391 2.538 11.911 7.762 0.7917 0.1452 -1.0989 437POPC H11Y29392 2.565 12.020 7.637 -1.2662 -0.7816 -1.5956 437POPC C31229393 2.383 12.066 7.736 0.4920 -0.1920 -1.1426 437POPC H12X29394 2.366 12.172 7.706 -1.8580 -0.4827 -1.0371 437POPC H12Y29395 2.350 12.042 7.840 -0.0168 0.7797 -1.0658 437POPC C31329396 2.296 11.972 7.642 0.1596 -0.6305 -0.2143 437POPC H13X29397 2.332 11.867 7.647 1.7651 -0.1665 -1.0781 437POPC H13Y29398 2.312 12.011 7.539 -0.5193 -0.7294 -0.3593 437POPC C31429399 2.148 11.978 7.673 -0.1993 1.2751 0.3466 437POPC H14X29400 2.107 12.081 7.667 -0.2378 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11.285 9.294 0.0216 -0.0548 0.4827 449POPC H13A30888 7.598 11.361 9.340 1.0230 1.7347 -0.9859 449POPC H13B30889 7.727 11.254 9.371 -1.6879 -1.8821 1.3386 449POPC H13C30890 7.707 11.332 9.209 -0.4096 -0.5371 -0.0309 449POPC C1430891 7.534 11.108 9.385 0.0096 -0.0701 -0.0717 449POPC H14A30892 7.465 11.027 9.367 -0.3558 0.4279 -0.9829 449POPC H14B30893 7.621 11.062 9.429 -0.9729 -2.2912 -0.3377 449POPC H14C30894 7.489 11.184 9.448 0.0693 -0.4225 0.3986 449POPC C1530895 7.669 11.063 9.191 0.5773 -0.2951 -0.2612 449POPC H15A30896 7.616 10.971 9.170 0.7669 -0.9775 2.0462 449POPC H15B30897 7.753 11.037 9.254 1.0053 1.6645 0.0423 449POPC H15C30898 7.716 11.102 9.102 1.3581 0.3534 0.4218 449POPC C1130899 7.497 11.237 9.013 0.0242 -0.3097 -0.3021 449POPC H11A30900 7.405 11.226 8.952 -1.5567 0.8628 1.7129 449POPC H11B30901 7.576 11.171 8.970 0.7988 0.2725 0.1937 449POPC P30902 7.495 11.499 9.011 0.2809 0.0530 -0.8013 449POPC O1330903 7.593 11.609 8.977 -0.5517 0.1588 -0.4709 449POPC O1430904 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7.842 -0.3074 -0.4699 -0.1107 450POPC H7S31075 5.535 10.255 7.830 -0.3569 0.0612 1.7373 450POPC C2831076 5.534 10.448 7.723 -0.2430 0.2938 -0.4168 450POPC H8R31077 5.637 10.488 7.737 0.2978 -1.0182 -0.5550 450POPC H8S31078 5.476 10.542 7.716 -1.0470 -0.3471 -3.9473 450POPC C2931079 5.513 10.361 7.601 -0.5240 0.7564 0.0739 450POPC H9131080 5.409 10.339 7.573 -0.9427 -0.2564 2.1677 450POPC C21031081 5.601 10.294 7.520 0.4805 -0.1932 0.4240 450POPC H10131082 5.567 10.251 7.424 0.6158 -0.4359 0.4859 450POPC C21131083 5.750 10.308 7.531 0.7690 0.7705 -0.4907 450POPC H11R31084 5.802 10.210 7.532 1.3447 1.0522 -1.5351 450POPC H11S31085 5.774 10.362 7.625 0.6584 0.9301 -0.5532 450POPC C21231086 5.819 10.384 7.415 0.7754 0.1205 -0.4155 450POPC H12R31087 5.922 10.410 7.446 0.7006 -0.6201 0.5212 450POPC H12S31088 5.755 10.470 7.386 -0.0377 -0.4382 -0.3267 450POPC C21331089 5.830 10.304 7.289 0.5343 -0.8457 -0.2358 450POPC H13R31090 5.732 10.304 7.237 -0.0929 0.0642 0.8994 450POPC H13S31091 5.859 10.200 7.313 0.9390 -0.2433 2.1204 450POPC C21431092 5.934 10.372 7.192 -0.0233 0.0860 -0.7898 450POPC H14R31093 5.937 10.330 7.089 0.1973 0.6710 -1.0296 450POPC H14S31094 6.037 10.361 7.232 0.2124 0.3849 -1.3013 450POPC C21531095 5.900 10.522 7.155 -0.5922 -0.2224 -1.0623 450POPC H15R31096 5.892 10.574 7.253 0.2509 0.6156 -1.4254 450POPC H15S31097 5.798 10.531 7.111 -1.5543 -0.9157 0.9199 450POPC C21631098 6.003 10.591 7.061 0.5012 0.4780 -0.1408 450POPC H16R31099 6.003 10.526 6.970 2.3543 -0.1990 0.2963 450POPC H16S31100 6.103 10.587 7.109 1.5519 0.3708 -2.2322 450POPC C21731101 5.960 10.728 7.010 0.0478 0.0850 -0.2586 450POPC H17R31102 5.862 10.726 6.958 0.4183 -0.0486 -0.9496 450POPC H17S31103 6.042 10.747 6.939 -0.1155 -1.9774 -1.0619 450POPC C21831104 5.954 10.837 7.119 -0.6266 0.3356 -0.5431 450POPC H18R31105 5.909 10.934 7.088 -1.0461 0.4390 0.3375 450POPC H18S31106 6.054 10.856 7.163 0.0413 0.2600 -1.9837 450POPC H18T31107 5.890 10.799 7.202 -1.5280 -0.1786 -1.4414 450POPC C3331108 5.717 9.840 7.875 0.1502 -0.0385 0.1876 450POPC H3X31109 5.681 9.736 7.862 1.7730 -0.3060 -3.0541 450POPC H3Y31110 5.818 9.827 7.921 0.1580 -2.0972 -0.3134 450POPC C3431111 5.727 9.899 7.737 1.2746 -0.6100 0.3078 450POPC H4X31112 5.780 9.997 7.744 -0.5184 0.4945 -0.6929 450POPC H4Y31113 5.622 9.918 7.706 1.0250 1.8191 2.3215 450POPC C3531114 5.791 9.800 7.630 -1.3232 -0.0465 0.8876 450POPC H5X31115 5.812 9.857 7.537 0.9028 -0.6411 0.9815 450POPC H5Y31116 5.730 9.714 7.595 -0.4809 -0.3411 0.1057 450POPC C3631117 5.932 9.757 7.676 0.0964 0.1878 0.1276 450POPC H6X31118 5.937 9.686 7.761 -0.8413 0.1780 0.1869 450POPC H6Y31119 5.991 9.845 7.708 2.7426 -1.2914 -0.3974 450POPC C3731120 6.011 9.698 7.560 -0.0518 -0.5995 0.4124 450POPC H7X31121 6.119 9.694 7.583 -0.3638 -3.2022 1.7656 450POPC H7Y31122 6.004 9.765 7.471 -1.6054 0.2433 1.1365 450POPC C3831123 5.969 9.560 7.511 -0.1463 -0.0504 -0.1288 450POPC H8X31124 5.871 9.571 7.460 -0.6536 4.2012 1.3489 450POPC H8Y31125 5.945 9.491 7.595 -2.0216 1.2305 0.4495 450POPC C3931126 6.070 9.499 7.414 -0.3239 0.6147 0.1056 450POPC H9X31127 6.164 9.479 7.470 -1.3885 0.1999 1.8531 450POPC H9Y31128 6.090 9.573 7.334 1.6661 0.6900 0.6291 450POPC C31031129 6.022 9.359 7.368 -0.3553 0.6971 0.1677 450POPC H10X31130 5.925 9.364 7.315 0.5905 -0.1688 -1.7482 450POPC H10Y31131 6.015 9.298 7.460 2.3786 -0.2283 -0.1395 450POPC C31131132 6.113 9.277 7.272 -0.3618 0.4145 -0.5947 450POPC H11X31133 6.192 9.232 7.335 -0.5461 1.4298 0.3966 450POPC H11Y31134 6.159 9.340 7.192 1.3043 0.3750 0.2978 450POPC C31231135 6.033 9.162 7.208 -0.7312 0.0214 0.2748 450POPC H12X31136 5.939 9.206 7.167 0.3238 -1.4843 -4.3963 450POPC H12Y31137 6.008 9.090 7.289 1.6476 -1.1436 0.0728 450POPC C31331138 6.105 9.101 7.089 -0.1824 0.5566 0.1492 450POPC H13X31139 6.202 9.060 7.126 -0.8681 -0.5017 0.8515 450POPC H13Y31140 6.117 9.177 7.009 1.4211 -0.1424 -0.3168 450POPC C31431141 6.003 9.009 7.025 -0.0209 0.1805 0.8392 450POPC H14X31142 5.922 9.083 7.010 0.6525 0.6479 -0.7329 450POPC H14Y31143 5.972 8.927 7.094 0.3849 -0.5534 0.1658 450POPC C31531144 6.043 8.940 6.893 0.5812 0.3882 -0.1228 450POPC H15X31145 6.122 8.865 6.916 -0.1199 0.0794 1.3477 450POPC H15Y31146 6.091 9.004 6.815 0.4157 -0.6565 -1.1118 450POPC C31631147 5.923 8.868 6.836 -0.4188 0.6255 0.4108 450POPC H16X31148 5.840 8.855 6.909 0.1675 3.1910 1.6544 450POPC H16Y31149 5.951 8.772 6.787 -0.3422 1.8470 -2.0801 450POPC H16Z31150 5.884 8.927 6.750 -3.0349 -1.5011 -0.0078 451POPC N31151 11.839 1.081 9.630 0.1750 0.2841 -0.2450 451POPC C1231152 11.970 1.164 9.625 -0.1512 0.9841 0.3691 451POPC H12A31153 12.022 1.164 9.720 0.6719 0.3339 -0.0736 451POPC H12B31154 11.930 1.264 9.616 -3.0512 -0.0960 0.1366 451POPC C1331155 11.746 1.114 9.740 0.2526 -0.0112 0.6857 451POPC H13A31156 11.665 1.042 9.740 -0.8304 1.1655 0.2596 451POPC H13B31157 11.796 1.098 9.834 -0.4964 -1.5019 0.8564 451POPC H13C31158 11.698 1.210 9.726 0.1960 -0.2706 -1.0346 451POPC C1431159 11.768 1.100 9.497 -0.0772 -0.3634 -0.3539 451POPC H14A31160 11.671 1.053 9.489 -0.9821 0.9683 1.8423 451POPC H14B31161 11.755 1.205 9.476 1.0819 -0.1365 -0.0386 451POPC H14C31162 11.836 1.063 9.421 -0.2351 -0.3590 -0.4962 451POPC C1531163 11.869 0.934 9.648 -0.2487 0.2732 -0.3129 451POPC H15A31164 11.784 0.876 9.615 -2.0670 2.6687 -0.1040 451POPC H15B31165 11.896 0.907 9.749 -0.0811 -1.3449 -0.7708 451POPC H15C31166 11.948 0.902 9.582 -1.7087 -0.1512 -1.9392 451POPC C1131167 12.090 1.115 9.536 -0.1551 -0.3009 -0.1030 451POPC H11A31168 12.157 1.198 9.506 1.9974 -2.3171 -1.2307 451POPC H11B31169 12.043 1.080 9.441 -0.1442 -1.1381 0.1871 451POPC P31170 0.008 0.921 9.525 0.0269 -0.1679 -0.3563 451POPC O1331171 0.019 0.786 9.582 -0.2419 0.5968 -0.5026 451POPC O1431172 0.132 0.997 9.522 -0.0193 -0.6022 -0.3866 451POPC O1231173 12.154 1.005 9.601 -0.3066 -0.8212 0.0851 451POPC O1131174 12.218 0.902 9.377 -0.5273 -0.1566 -0.0426 451POPC C131175 0.026 0.970 9.273 0.2313 -0.1981 -0.3043 451POPC HA31176 0.120 0.919 9.241 -0.2313 -0.1301 -1.8642 451POPC HB31177 0.042 1.076 9.302 -0.5128 -0.2192 0.2010 451POPC C231178 12.191 0.983 9.150 -0.3119 -0.2239 -0.0037 451POPC HS31179 12.098 1.024 9.196 0.3645 -1.4833 2.6856 451POPC O2131180 12.186 0.853 9.086 0.1715 0.2736 -0.1578 451POPC C2131181 12.068 0.810 9.054 -0.1692 0.7583 -0.1818 451POPC O2231182 11.968 0.878 9.063 0.4207 -0.1811 0.2891 451POPC C2231183 12.083 0.666 9.005 -0.5422 -0.2648 -0.1077 451POPC H2R31184 12.060 0.606 9.096 1.4302 1.1867 1.4315 451POPC H2S31185 12.186 0.644 8.970 0.1526 2.2423 0.2029 451POPC C331186 12.257 1.092 9.053 0.5935 -0.0864 0.2553 451POPC HX31187 0.101 1.067 9.029 -0.0895 -2.0599 -0.9168 451POPC HY31188 12.253 1.186 9.112 0.4083 0.2154 -0.2253 451POPC O3131189 12.190 1.102 8.925 0.0233 -0.3332 -0.0635 451POPC C3131190 12.259 1.178 8.837 0.5589 0.3479 -0.2367 451POPC O3231191 0.101 1.238 8.867 -0.5751 0.0479 0.2946 451POPC C3231192 12.188 1.169 8.701 -0.4803 0.0694 -0.4322 451POPC H2X31193 12.139 1.263 8.669 -1.4534 -1.0513 -2.4251 451POPC H2Y31194 12.101 1.104 8.725 -0.0774 0.0719 1.1817 451POPC C2331195 11.989 0.635 8.882 -0.6919 -0.7662 -0.1890 451POPC H3R31196 11.885 0.669 8.904 -0.2192 -0.1056 1.1779 451POPC H3S31197 11.985 0.524 8.883 -1.3012 -0.7649 1.1637 451POPC C2431198 12.037 0.682 8.743 -0.4624 0.2112 0.0277 451POPC H4R31199 12.054 0.792 8.744 -0.1598 0.1690 -0.2010 451POPC H4S31200 11.961 0.668 8.663 0.4546 0.1685 -0.8511 451POPC C2531201 12.156 0.604 8.698 -0.4362 -0.3416 0.3391 451POPC H5R31202 12.120 0.499 8.706 -1.1036 -0.3379 -2.0571 451POPC H5S31203 12.244 0.626 8.763 -0.4002 0.9452 -0.1176 451POPC C2631204 12.207 0.619 8.550 0.3210 0.6020 0.1643 451POPC H6R31205 0.041 0.563 8.536 -0.5513 -0.7841 -0.3098 451POPC H6S31206 12.225 0.728 8.533 -0.3761 1.7591 5.2081 451POPC C2731207 12.097 0.582 8.452 0.7370 0.6943 -0.1779 451POPC H7R31208 12.016 0.658 8.455 2.2065 2.3054 1.9952 451POPC H7S31209 12.052 0.484 8.481 0.7190 0.2264 -1.7293 451POPC C2831210 12.149 0.539 8.309 -0.4186 0.3496 -0.7420 451POPC H8R31211 12.066 0.487 8.257 -2.0793 0.2307 1.8422 451POPC H8S31212 12.224 0.459 8.326 1.8126 2.6062 0.7215 451POPC C2931213 12.213 0.655 8.231 -0.1366 -0.2271 -0.2691 451POPC H9131214 0.044 0.704 8.264 0.6901 -1.4528 -0.7018 451POPC C21031215 12.172 0.706 8.117 0.3698 -0.3140 -0.4708 451POPC H10131216 12.239 0.771 8.059 -0.5342 2.0799 1.0221 451POPC C21131217 12.050 0.665 8.039 -0.7678 -0.2428 -0.1966 451POPC H11R31218 11.977 0.746 8.062 -0.5344 -0.1443 0.2203 451POPC H11S31219 12.017 0.570 8.085 -0.2641 -0.2227 0.2204 451POPC C21231220 12.063 0.665 7.884 -0.3043 0.7274 -0.0559 451POPC H12R31221 12.164 0.626 7.862 -0.0988 0.3026 1.5167 451POPC H12S31222 12.050 0.771 7.854 -1.4102 0.5529 -0.2329 451POPC C21331223 11.956 0.570 7.832 0.4784 0.8324 0.4064 451POPC H13R31224 11.971 0.470 7.879 -0.6563 0.4058 -0.1044 451POPC H13S31225 11.977 0.555 7.724 -0.7052 -1.7140 0.4501 451POPC C21431226 11.809 0.607 7.852 0.3442 0.4257 0.0716 451POPC H14R31227 11.809 0.713 7.822 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1.139 8.587 -0.2347 0.2360 0.6883 451POPC C3431245 12.205 1.134 8.446 0.3363 1.1207 -0.0302 451POPC H4X31246 12.174 1.241 8.449 2.9652 1.9339 1.7386 451POPC H4Y31247 12.113 1.073 8.443 1.4794 -0.8444 2.0268 451POPC C3531248 0.030 1.106 8.321 0.3147 0.8806 -0.0076 451POPC H5X31249 0.049 0.997 8.336 -0.0480 0.7913 -0.1935 451POPC H5Y31250 0.127 1.160 8.324 0.0205 1.7409 -2.9102 451POPC C3631251 12.229 1.131 8.183 -0.4977 -0.1968 0.4242 451POPC H6X31252 12.208 1.240 8.180 0.2712 -0.0455 -2.2210 451POPC H6Y31253 12.133 1.077 8.189 -0.8197 0.2608 -0.3766 451POPC C3731254 0.054 1.084 8.076 -0.9231 0.3003 -0.0376 451POPC H7X31255 0.129 1.011 8.114 -1.5633 -0.7352 -0.7086 451POPC H7Y31256 0.112 1.166 8.029 0.8819 -0.0080 1.4938 451POPC C3831257 12.226 1.038 7.961 0.5129 -0.0065 -0.7798 451POPC H8X31258 12.175 0.947 8.000 4.2937 -1.5259 1.0712 451POPC H8Y31259 0.032 1.001 7.881 0.7866 -1.4086 0.0534 451POPC C3931260 12.130 1.145 7.913 0.2568 -0.2948 0.0377 451POPC H9X31261 12.190 1.220 7.856 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11.651 9.915 7.232 -0.6996 0.3908 -0.7617 452POPC C21531363 11.684 10.081 7.089 -0.0705 0.3085 -0.6340 452POPC H15R31364 11.761 10.023 7.032 -1.4260 -1.0785 -1.1152 452POPC H15S31365 11.721 10.186 7.086 -0.7280 0.5274 -1.6237 452POPC C21631366 11.557 10.058 7.022 0.1670 -0.1621 -0.1238 452POPC H16R31367 11.465 10.108 7.059 -0.3931 0.0204 -1.7046 452POPC H16S31368 11.530 9.950 7.015 -0.0592 -0.0887 -0.4351 452POPC C21731369 11.556 10.109 6.868 -0.2292 0.4770 -0.6053 452POPC H17R31370 11.651 10.063 6.834 -0.0989 -0.8077 1.3233 452POPC H17S31371 11.551 10.219 6.856 2.4249 0.9453 1.5030 452POPC C21831372 11.432 10.067 6.789 -0.4369 0.0421 -0.2338 452POPC H18R31373 11.411 9.958 6.797 -3.3217 0.5377 0.0374 452POPC H18S31374 11.439 10.089 6.680 -1.3213 2.8346 0.1822 452POPC H18T31375 11.336 10.108 6.828 -0.9010 -1.0195 -0.2132 452POPC C3331376 11.295 10.182 8.028 -0.4399 0.5229 -0.6261 452POPC H3X31377 11.381 10.253 8.031 -0.1438 0.1404 0.6927 452POPC H3Y31378 11.204 10.233 7.989 -0.9629 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7.386 -0.5483 -1.3038 -0.2724 452POPC H9Y31396 11.366 10.255 7.285 0.7891 0.5258 0.2166 452POPC C31031397 11.485 10.431 7.329 -0.3095 0.0956 0.4864 452POPC H10X31398 11.585 10.384 7.318 -1.7752 -2.7958 -1.8390 452POPC H10Y31399 11.495 10.502 7.414 -0.8722 -1.9203 2.3165 452POPC C31131400 11.446 10.508 7.202 1.1405 -0.0812 -0.4384 452POPC H11X31401 11.344 10.550 7.215 0.9424 -1.1207 2.0591 452POPC H11Y31402 11.447 10.444 7.111 -1.1826 -0.7062 -0.0924 452POPC C31231403 11.539 10.627 7.169 0.6733 -0.5048 0.5028 452POPC H12X31404 11.635 10.584 7.133 0.7680 0.4203 -0.3818 452POPC H12Y31405 11.558 10.691 7.258 0.5403 -0.4678 0.5051 452POPC C31331406 11.475 10.714 7.062 0.0956 -0.1177 -0.0472 452POPC H13X31407 11.531 10.810 7.063 -1.6167 0.9210 0.6691 452POPC H13Y31408 11.369 10.738 7.084 0.5606 1.2607 0.8651 452POPC C31431409 11.484 10.653 6.917 -0.8836 0.0744 -0.4702 452POPC H14X31410 11.429 10.557 6.906 2.0971 -1.5656 -2.1901 452POPC H14Y31411 11.587 10.622 6.891 -1.3506 -1.0362 -1.0601 452POPC C31531412 11.449 10.763 6.815 0.3734 0.7570 0.6124 452POPC H15X31413 11.499 10.862 6.823 -1.3981 2.1663 -3.0909 452POPC H15Y31414 11.341 10.780 6.831 -0.0110 -2.1086 1.5340 452POPC C31631415 11.467 10.715 6.677 -0.1254 -1.0156 -0.0834 452POPC H16X31416 11.571 10.730 6.639 -0.0506 1.0955 0.8086 452POPC H16Y31417 11.408 10.770 6.600 0.8806 -1.5241 -1.2586 452POPC H16Z31418 11.431 10.610 6.672 0.7786 -1.3225 -0.3567 453POPC N31419 6.354 9.584 8.864 -0.4887 0.1076 0.3985 453POPC C1231420 6.210 9.544 8.855 -0.0384 -0.3709 -0.4256 453POPC H12A31421 6.159 9.597 8.775 1.1217 1.4623 -0.0048 453POPC H12B31422 6.161 9.586 8.942 -0.1501 3.7758 -2.2551 453POPC C1331423 6.352 9.735 8.875 -0.3114 -0.4028 0.2108 453POPC H13A31424 6.296 9.772 8.959 0.1664 3.6336 -0.9962 453POPC H13B31425 6.455 9.767 8.877 -0.3006 -0.2992 -1.0817 453POPC H13C31426 6.315 9.776 8.782 2.5819 -1.8696 -1.7609 453POPC C1431427 6.420 9.523 8.979 0.3970 0.4184 -0.3633 453POPC H14A31428 6.527 9.532 8.982 0.3588 1.5460 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453POPC H4Y31515 6.444 8.376 8.327 -1.4510 0.5594 -3.2110 453POPC C3531516 6.641 8.432 8.266 -0.1235 0.7237 0.2510 453POPC H5X31517 6.702 8.349 8.309 2.0766 2.3312 0.3650 453POPC H5Y31518 6.706 8.521 8.282 2.8251 -1.3112 0.4728 453POPC C3631519 6.634 8.390 8.119 -0.0774 0.2443 -0.0271 453POPC H6X31520 6.737 8.378 8.081 0.0813 -0.8278 0.7005 453POPC H6Y31521 6.580 8.463 8.056 -0.4361 0.6051 0.6787 453POPC C3731522 6.559 8.254 8.110 -0.5809 0.0586 1.4074 453POPC H7X31523 6.453 8.271 8.137 -0.9922 -0.4817 0.2123 453POPC H7Y31524 6.599 8.173 8.175 -0.4393 -0.7239 0.3740 453POPC C3831525 6.571 8.199 7.965 -0.8638 0.0361 0.2964 453POPC H8X31526 6.551 8.289 7.903 -1.3370 -0.2798 -0.0115 453POPC H8Y31527 6.497 8.118 7.950 -0.9111 0.5741 -3.1132 453POPC C3931528 6.707 8.131 7.944 -0.5468 -0.0721 -0.8489 453POPC H9X31529 6.726 8.057 8.024 0.7196 -1.4166 -2.3142 453POPC H9Y31530 6.785 8.211 7.948 0.6229 -1.2361 1.5534 453POPC C31031531 6.713 8.059 7.812 -0.4058 0.4839 -0.1542 453POPC H10X31532 6.624 7.992 7.811 -0.3003 0.2394 2.1380 453POPC H10Y31533 6.810 8.005 7.815 -0.7375 -0.1049 0.2900 453POPC C31131534 6.710 8.137 7.683 0.4412 -0.7738 0.2545 453POPC H11X31535 6.782 8.221 7.677 1.1520 -1.3678 0.4288 453POPC H11Y31536 6.608 8.180 7.676 0.1897 -0.7098 3.2082 453POPC C31231537 6.734 8.046 7.559 0.6872 -0.1649 -0.0829 453POPC H12X31538 6.646 7.981 7.537 -0.3437 0.5002 1.8308 453POPC H12Y31539 6.825 7.984 7.571 1.9812 1.7946 0.7375 453POPC C31331540 6.757 8.127 7.438 0.2652 0.3029 0.3333 453POPC H13X31541 6.843 8.196 7.447 0.7839 -0.1128 -1.1084 453POPC H13Y31542 6.677 8.201 7.419 0.9799 0.7534 -1.0515 453POPC C31431543 6.779 8.058 7.308 -0.2688 0.2652 0.4757 453POPC H14X31544 6.789 8.123 7.218 -2.7977 0.6214 0.3928 453POPC H14Y31545 6.692 7.990 7.293 1.9705 -2.6888 -0.1943 453POPC C31531546 6.904 7.968 7.315 -0.5280 0.5446 -0.3586 453POPC H15X31547 6.873 7.866 7.347 0.3580 0.1004 -0.8816 453POPC H15Y31548 6.981 8.015 7.380 -1.0371 -0.9887 1.4151 453POPC C31631549 6.964 7.936 7.176 0.2748 1.0319 -0.1948 453POPC H16X31550 7.011 8.028 7.135 -1.7421 2.4794 0.5958 453POPC H16Y31551 6.893 7.906 7.096 2.4965 -1.2023 -1.4806 453POPC H16Z31552 7.019 7.841 7.189 -1.8921 -0.1028 1.3293 454POPC N31553 8.142 2.232 8.970 0.2226 -0.5364 0.0914 454POPC C1231554 8.277 2.281 8.925 -0.5070 0.5924 -0.0050 454POPC H12A31555 8.278 2.388 8.907 2.0497 0.6652 0.1269 454POPC H12B31556 8.302 2.244 8.827 0.0619 2.0210 -0.4311 454POPC C1331557 8.037 2.291 8.876 -0.2473 -0.4173 -0.4024 454POPC H13A31558 8.022 2.392 8.911 1.2160 -0.4458 0.3571 454POPC H13B31559 8.073 2.288 8.774 -0.8321 -0.9676 -0.5993 454POPC H13C31560 7.943 2.238 8.873 0.0007 -0.8853 0.0752 454POPC C1431561 8.124 2.088 8.963 0.5134 -0.0486 -0.0205 454POPC H14A31562 8.155 2.056 8.864 1.5063 -1.6438 0.7583 454POPC H14B31563 8.187 2.031 9.030 0.8869 1.3075 0.8028 454POPC H14C31564 8.020 2.065 8.980 0.3800 -0.1908 -0.9741 454POPC C1531565 8.120 2.287 9.110 0.2587 -0.3873 0.3662 454POPC H15A31566 8.021 2.267 9.150 0.0369 -0.6408 -0.2805 454POPC H15B31567 8.130 2.394 9.108 -2.2765 -0.0569 1.0724 454POPC H15C31568 8.201 2.255 9.173 0.4714 -0.4044 0.0849 454POPC C1131569 8.402 2.247 9.018 -0.6540 0.2325 0.1801 454POPC H11A31570 8.490 2.281 8.959 -2.8116 2.6941 -1.8679 454POPC H11B31571 8.397 2.139 9.040 2.5892 0.2371 1.5448 454POPC P31572 8.416 2.484 9.134 -0.2009 -0.0041 -0.1632 454POPC O1331573 8.546 2.539 9.184 -0.1774 0.0877 0.0632 454POPC O1431574 8.287 2.531 9.195 -0.4700 -0.0312 0.3938 454POPC O1231575 8.412 2.327 9.142 -0.0839 -0.3914 0.0565 454POPC O1131576 8.416 2.513 8.982 -0.4056 0.0813 0.2774 454POPC C131577 8.409 2.643 8.923 -1.0357 0.1350 -0.0149 454POPC HA31578 8.506 2.696 8.936 -0.8197 -0.7262 2.4756 454POPC HB31579 8.322 2.701 8.961 -0.6981 0.1512 0.7550 454POPC C231580 8.398 2.623 8.774 -0.0372 -0.0687 0.8279 454POPC HS31581 8.421 2.719 8.723 -0.6835 -0.7858 -0.9201 454POPC O2131582 8.263 2.585 8.728 -0.3113 -0.1685 0.3851 454POPC C2131583 8.175 2.678 8.722 0.0124 -0.4739 -0.4372 454POPC O2231584 8.184 2.795 8.763 0.1769 0.7286 -0.8299 454POPC C2231585 8.049 2.622 8.643 0.7776 0.1513 -0.4572 454POPC H2R31586 8.068 2.514 8.628 2.4848 0.6770 -2.7097 454POPC H2S31587 8.051 2.666 8.541 0.1010 0.8231 -0.1928 454POPC C331588 8.504 2.520 8.716 -0.6737 0.4625 0.2255 454POPC HX31589 8.476 2.423 8.763 -0.3620 0.1357 -0.2506 454POPC HY31590 8.608 2.543 8.746 -0.7330 -1.1267 1.8021 454POPC O3131591 8.490 2.507 8.571 0.1707 -0.7447 -0.9270 454POPC C3131592 8.440 2.390 8.525 -0.9180 0.4833 0.6777 454POPC O3231593 8.409 2.296 8.601 -0.1840 -0.5615 0.7802 454POPC C3231594 8.437 2.391 8.375 -0.0797 0.0726 -0.3649 454POPC H2X31595 8.527 2.336 8.341 0.2657 0.4901 -0.1213 454POPC H2Y31596 8.433 2.489 8.324 -0.5464 -0.6919 -1.8570 454POPC C2331597 7.923 2.666 8.715 -0.2347 0.1776 -0.1343 454POPC H3R31598 7.918 2.776 8.732 -1.1936 0.1490 -0.1767 454POPC H3S31599 7.932 2.633 8.821 -0.1946 -0.2149 -0.2592 454POPC C2431600 7.793 2.607 8.655 -0.3301 -0.3372 -0.0269 454POPC H4R31601 7.714 2.612 8.732 0.3652 0.5840 0.6504 454POPC H4S31602 7.806 2.500 8.629 -0.5097 -0.2960 -0.2896 454POPC C2531603 7.758 2.673 8.519 -0.3406 -0.9932 0.4657 454POPC H5R31604 7.844 2.661 8.451 1.8937 -3.0869 3.3818 454POPC H5S31605 7.742 2.781 8.540 1.1405 0.1675 -3.5224 454POPC C2631606 7.645 2.605 8.446 -0.5867 -0.6680 1.0894 454POPC H6R31607 7.555 2.606 8.512 -0.4892 -1.0168 1.2270 454POPC H6S31608 7.667 2.501 8.417 -1.1860 -1.2685 2.6589 454POPC C2731609 7.599 2.679 8.314 0.3947 0.3382 -0.5175 454POPC H7R31610 7.669 2.652 8.232 1.0332 -0.0757 0.1556 454POPC H7S31611 7.592 2.790 8.323 -1.7168 0.3077 -1.1512 454POPC C2831612 7.455 2.630 8.276 -0.2131 0.3264 -0.3327 454POPC H8R31613 7.397 2.656 8.367 -1.8892 -0.3057 -1.1883 454POPC H8S31614 7.460 2.522 8.254 2.6056 0.6297 -1.6554 454POPC C2931615 7.395 2.702 8.158 -0.4962 0.6552 -0.1085 454POPC H9131616 7.383 2.811 8.160 0.6902 0.8043 -0.4430 454POPC C21031617 7.356 2.643 8.041 0.2090 0.4825 -0.3735 454POPC H10131618 7.285 2.701 7.980 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7.439 -0.8776 0.1168 -0.1988 454POPC H16S31636 7.172 2.466 7.343 -0.1954 0.6954 -0.4070 454POPC C21731637 6.957 2.455 7.371 0.0219 0.5371 -0.2333 454POPC H17R31638 6.952 2.560 7.334 0.8083 -0.0632 -2.1324 454POPC H17S31639 6.893 2.465 7.462 -0.2343 2.0398 -0.5522 454POPC C21831640 6.897 2.350 7.276 -0.7218 -0.2409 -1.1661 454POPC H18R31641 6.944 2.358 7.176 -0.9324 -0.3471 -1.2736 454POPC H18S31642 6.797 2.374 7.234 -0.3875 -0.6268 -2.1969 454POPC H18T31643 6.904 2.247 7.317 0.8879 0.3119 0.0507 454POPC C3331644 8.313 2.312 8.339 0.6207 -0.0777 1.0885 454POPC H3X31645 8.268 2.246 8.416 -1.5439 0.0901 0.0354 454POPC H3Y31646 8.345 2.242 8.259 -1.0667 -0.7704 0.9835 454POPC C3431647 8.189 2.401 8.314 0.2306 -0.5075 -0.0381 454POPC H4X31648 8.212 2.485 8.244 -2.0089 -2.0325 -2.8117 454POPC H4Y31649 8.154 2.450 8.407 -4.0630 -1.5736 -0.8816 454POPC C3531650 8.065 2.328 8.270 -0.5268 -0.3056 0.0286 454POPC H5X31651 8.026 2.282 8.363 -2.7298 -0.5533 -0.9573 454POPC H5Y31652 8.089 2.251 8.194 0.3287 0.2345 -0.2700 454POPC C3631653 7.956 2.425 8.211 0.3878 -0.6449 0.6519 454POPC H6X31654 7.985 2.527 8.246 -2.1616 0.2408 0.3814 454POPC H6Y31655 7.858 2.416 8.262 0.2835 1.0557 0.8039 454POPC C3731656 7.935 2.405 8.064 0.0502 -0.5523 0.0228 454POPC H7X31657 7.894 2.302 8.058 0.7021 -0.8819 0.9950 454POPC H7Y31658 8.038 2.396 8.022 0.8922 0.4987 1.7528 454POPC C3831659 7.836 2.505 7.995 -0.1897 -0.7850 -0.0513 454POPC H8X31660 7.870 2.609 8.013 -2.8567 0.1537 -0.0816 454POPC H8Y31661 7.736 2.500 8.043 1.5507 -0.7798 3.9658 454POPC C3931662 7.811 2.481 7.842 -0.3261 0.0077 0.1672 454POPC H9X31663 7.748 2.559 7.794 -1.6618 -1.1934 -0.1191 454POPC H9Y31664 7.774 2.376 7.837 -1.6695 0.3671 1.8064 454POPC C31031665 7.943 2.503 7.761 -0.5813 -0.4302 1.0243 454POPC H10X31666 8.019 2.426 7.785 0.4975 -0.0419 -0.9666 454POPC H10Y31667 7.970 2.611 7.772 -2.1576 -0.1039 2.0124 454POPC C31131668 7.944 2.501 7.603 -0.2842 -0.1016 0.1910 454POPC H11X31669 7.941 2.396 7.569 1.6829 0.5551 -2.2466 454POPC H11Y31670 8.049 2.529 7.578 -0.1167 1.4270 2.2715 454POPC C31231671 7.845 2.585 7.524 -0.2867 0.3587 -0.3650 454POPC H12X31672 7.863 2.695 7.520 -3.6067 0.9856 -3.3614 454POPC H12Y31673 7.740 2.581 7.561 -0.7299 -0.4524 -1.6580 454POPC C31331674 7.815 2.529 7.382 0.4101 -1.0340 0.0338 454POPC H13X31675 7.770 2.429 7.400 -1.1126 -0.4314 -0.3290 454POPC H13Y31676 7.906 2.493 7.328 0.1743 -2.6522 0.6445 454POPC C31431677 7.727 2.615 7.290 0.3439 -0.0686 -0.1215 454POPC H14X31678 7.777 2.713 7.304 0.5040 -0.3096 1.0958 454POPC H14Y31679 7.622 2.621 7.325 0.1681 -0.2243 -0.6130 454POPC C31531680 7.739 2.582 7.144 -0.0380 0.2750 0.3196 454POPC H15X31681 7.842 2.573 7.105 -0.2904 -1.5396 -0.0309 454POPC H15Y31682 7.685 2.661 7.089 1.3012 -0.1267 -1.6775 454POPC C31631683 7.664 2.453 7.107 -0.4465 0.2517 0.0684 454POPC H16X31684 7.688 2.429 7.001 0.5796 1.2477 0.0505 454POPC H16Y31685 7.554 2.454 7.125 -0.4622 -2.8592 0.7048 454POPC H16Z31686 7.711 2.377 7.173 1.3806 2.0766 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1.939 3.970 7.592 3.6150 2.5438 -3.2504 456POPC H8Y31929 1.855 4.092 7.497 0.0002 -0.3960 -1.4490 456POPC C3931930 1.891 3.912 7.396 0.2583 0.0000 -0.2020 456POPC H9X31931 1.853 3.808 7.382 -0.3425 0.4202 -1.8730 456POPC H9Y31932 2.001 3.896 7.397 0.1204 -1.2107 -1.5552 456POPC C31031933 1.833 3.976 7.272 -0.1261 0.9713 -0.5451 456POPC H10X31934 1.730 4.009 7.296 -0.1736 1.4749 -1.3887 456POPC H10Y31935 1.809 3.894 7.201 -3.3917 0.9814 0.4239 456POPC C31131936 1.917 4.078 7.194 -0.5597 -0.2236 0.1667 456POPC H11X31937 1.915 4.176 7.246 -2.1542 -1.8325 3.4342 456POPC H11Y31938 1.874 4.095 7.092 0.3030 -0.4304 -0.2406 456POPC C31231939 2.065 4.047 7.178 0.0327 -0.5246 0.0313 456POPC H12X31940 2.117 4.056 7.276 0.0314 0.0212 -0.0183 456POPC H12Y31941 2.108 4.125 7.113 2.8897 -1.4698 0.6565 456POPC C31331942 2.097 3.910 7.117 -0.3839 -0.2170 0.1077 456POPC H13X31943 2.020 3.894 7.039 1.3382 1.6179 -2.1076 456POPC H13Y31944 2.095 3.826 7.189 -0.6533 0.0494 0.4146 456POPC C31431945 2.232 3.918 7.038 -0.4042 0.5913 -0.8745 456POPC H14X31946 2.313 3.900 7.111 -2.3698 -1.2783 0.9818 456POPC H14Y31947 2.240 4.019 6.991 -1.1509 -0.4528 -3.4518 456POPC C31531948 2.245 3.818 6.922 0.8484 0.1790 0.0518 456POPC H15X31949 2.166 3.843 6.848 0.9218 -1.8975 -0.7963 456POPC H15Y31950 2.230 3.711 6.945 2.3239 -1.0736 -4.0399 456POPC C31631951 2.382 3.815 6.853 0.0726 -0.3634 0.0628 456POPC H16X31952 2.383 3.730 6.782 -0.5549 -2.1940 2.1478 456POPC H16Y31953 2.469 3.826 6.921 1.8703 0.9896 -2.3012 456POPC H16Z31954 2.380 3.905 6.787 0.2415 0.7208 1.4747 457POPC N31955 9.507 12.190 8.762 -0.1833 0.1357 -0.1736 457POPC C1231956 9.359 12.199 8.769 0.3437 0.4312 0.1122 457POPC H12A31957 9.312 12.108 8.734 0.5200 0.9022 -1.4512 457POPC H12B31958 9.335 0.017 8.700 1.4272 1.6307 1.0683 457POPC C1331959 9.562 12.088 8.857 0.3019 0.1057 0.6353 457POPC H13A31960 9.528 11.992 8.820 0.2092 0.3106 0.1791 457POPC H13B31961 9.668 12.077 8.878 0.1112 1.6591 2.6936 457POPC H13C31962 9.519 12.094 8.955 -0.4672 -1.6781 0.4412 457POPC C1431963 9.535 12.150 8.614 0.6838 0.4426 0.0773 457POPC H14A31964 9.639 12.128 8.594 0.1770 -1.3833 -0.7708 457POPC H14B31965 9.495 12.055 8.582 2.2686 0.2171 -1.3627 457POPC H14C31966 9.493 12.227 8.551 2.4026 0.4644 -1.1263 457POPC C1531967 9.572 0.058 8.796 0.0170 -0.8418 -0.2268 457POPC H15A31968 9.679 0.053 8.791 0.1881 -1.5316 2.5705 457POPC H15B31969 9.545 0.105 8.889 -1.4115 1.2230 -1.5947 457POPC H15C31970 9.560 0.128 8.714 -0.3742 -0.0943 0.4575 457POPC C1131971 9.293 12.247 8.905 -0.1541 -1.0686 -0.1103 457POPC H11A31972 9.309 12.185 8.996 -2.3104 -0.5633 0.6888 457POPC H11B31973 9.185 12.226 8.889 -0.1208 -1.2466 -0.1007 457POPC P31974 9.230 0.231 8.843 0.2598 -0.1344 0.4046 457POPC O1331975 9.310 0.347 8.803 -0.4294 -0.2583 -0.0429 457POPC O1431976 9.101 0.251 8.919 -0.2402 0.6372 -0.2072 457POPC O1231977 9.319 0.126 8.916 0.6108 0.0425 -0.4612 457POPC O1131978 9.194 0.163 8.709 0.4229 -0.3708 0.1524 457POPC C131979 9.076 0.172 8.628 0.9602 -0.0997 -1.0722 457POPC HA31980 9.035 0.273 8.607 -2.1729 -0.9732 0.2274 457POPC HB31981 9.002 0.112 8.686 2.1166 -0.6162 -0.0836 457POPC C231982 9.100 0.118 8.482 0.0879 0.2881 -0.1610 457POPC HS31983 9.141 0.015 8.489 -0.5323 0.1045 1.1035 457POPC O2131984 9.198 0.203 8.416 0.0588 -0.6446 -0.1393 457POPC C2131985 9.320 0.166 8.426 0.2369 0.8011 -0.0202 457POPC O2231986 9.361 0.051 8.452 0.6601 0.3116 -0.5037 457POPC C2231987 9.405 0.281 8.361 0.2518 -0.4179 -0.1255 457POPC H2R31988 9.445 0.348 8.439 -2.2139 0.2538 0.6650 457POPC H2S31989 9.346 0.357 8.306 -0.1910 1.6369 2.9642 457POPC C331990 8.965 0.105 8.408 0.5140 0.0163 -0.6225 457POPC HX31991 8.991 0.056 8.312 0.2940 0.6902 -1.0317 457POPC HY31992 8.950 0.212 8.381 0.5439 0.0239 -0.6094 457POPC O3131993 8.849 0.055 8.483 -0.2995 -0.2205 -0.5451 457POPC C3131994 8.856 12.177 8.489 -0.7011 -0.5237 -0.1341 457POPC O3231995 8.946 12.111 8.435 0.1889 0.6249 0.6574 457POPC C3231996 8.749 12.118 8.570 0.6695 0.3594 0.1378 457POPC H2X31997 8.692 12.193 8.629 -1.3953 -2.4887 1.9943 457POPC H2Y31998 8.803 12.055 8.643 3.0143 0.3220 -1.5043 457POPC C2331999 9.519 0.220 8.277 1.0017 0.0731 -0.3429 457POPC H3R32000 9.554 0.294 8.202 1.7854 1.0035 0.9068 457POPC H3S32001 9.478 0.127 8.233 -0.4103 1.3029 -1.7557 457POPC C2432002 9.632 0.179 8.370 0.3636 0.6139 0.3444 457POPC H4R32003 9.592 0.127 8.460 1.7222 0.5819 0.9654 457POPC H4S32004 9.668 0.278 8.407 1.9187 -0.5089 2.0521 457POPC C2532005 9.758 0.113 8.321 -0.2726 0.5321 0.4238 457POPC H5R32006 9.729 0.010 8.292 -1.2280 0.8047 0.3710 457POPC H5S32007 9.827 0.111 8.409 -0.3077 0.9593 0.4604 457POPC C2632008 9.833 0.178 8.203 -0.0097 1.0202 0.2048 457POPC H6R32009 9.938 0.164 8.236 0.3735 1.8054 -0.6469 457POPC H6S32010 9.800 0.283 8.222 -2.1114 0.4994 -0.2440 457POPC C2732011 9.811 0.095 8.077 -0.1292 0.4163 -0.2805 457POPC H7R32012 9.710 0.050 8.076 0.2483 -0.4465 -0.8958 457POPC H7S32013 9.877 0.005 8.073 0.4100 0.8421 -1.1089 457POPC C2832014 9.845 0.176 7.946 -0.1925 0.3793 0.3217 457POPC H8R32015 9.823 0.102 7.866 1.0629 -1.1854 1.3552 457POPC H8S32016 9.954 0.200 7.949 -0.4395 1.5337 0.4637 457POPC C2932017 9.772 0.300 7.902 -0.1564 0.5120 -0.8929 457POPC H9132018 9.715 0.336 7.989 -1.4872 -2.1219 -0.5941 457POPC C21032019 9.763 0.364 7.788 0.3139 -0.7292 0.2079 457POPC H10132020 9.703 0.456 7.786 0.1627 -0.8005 0.9511 457POPC C21132021 9.839 0.323 7.659 0.3588 0.2576 0.0437 457POPC H11R32022 9.871 0.217 7.665 -1.8128 -0.4558 0.1954 457POPC H11S32023 9.936 0.374 7.641 -0.4470 1.5328 -0.9067 457POPC C21232024 9.754 0.347 7.539 0.1023 -0.3573 -0.3623 457POPC H12R32025 9.745 0.457 7.525 0.1838 0.3320 3.8809 457POPC H12S32026 9.651 0.306 7.550 0.1836 -0.3803 0.3364 457POPC C21332027 9.825 0.273 7.424 0.9984 -0.2634 0.1951 457POPC H13R32028 9.828 0.163 7.442 1.8604 -0.3138 -0.1945 457POPC H13S32029 9.932 0.304 7.424 0.3436 2.2698 1.7232 457POPC C21432030 9.759 0.301 7.288 -0.0266 0.8505 0.1559 457POPC H14R32031 9.738 0.408 7.270 0.8909 0.9970 -0.1071 457POPC H14S32032 9.655 0.265 7.279 0.8519 -1.8316 -0.2871 457POPC C21532033 9.851 0.251 7.171 1.1207 1.5437 0.2069 457POPC H15R32034 9.959 0.277 7.172 1.3781 0.6283 -1.0917 457POPC H15S32035 9.804 0.291 7.079 0.4223 -0.4421 -0.3649 457POPC C21632036 9.841 0.097 7.152 0.3298 1.1808 -0.2126 457POPC H16R32037 9.735 0.078 7.125 -0.1906 1.9224 1.2021 457POPC H16S32038 9.849 0.041 7.247 0.6192 0.7146 -0.5081 457POPC C21732039 9.935 0.044 7.040 -0.1245 -0.2436 -0.9236 457POPC H17R32040 9.965 12.200 7.057 -1.2398 -0.4062 0.2674 457POPC H17S32041 10.032 0.097 7.049 -0.1453 -0.3645 0.1243 457POPC C21832042 9.869 0.046 6.904 -0.5058 0.3345 -0.5025 457POPC H18R32043 9.788 12.231 6.899 -1.4708 1.3058 -0.0366 457POPC H18S32044 9.939 0.010 6.825 0.0988 1.1805 -0.3711 457POPC H18T32045 9.833 0.146 6.869 1.6169 0.3559 -2.9274 457POPC C3332046 8.647 12.036 8.495 0.1273 0.4063 -0.3073 457POPC H3X32047 8.612 12.101 8.412 0.5198 1.5162 0.3748 457POPC H3Y32048 8.550 12.023 8.547 0.9962 0.0894 1.3214 457POPC C3432049 8.700 11.899 8.461 0.1854 -0.1073 0.2985 457POPC H4X32050 8.712 11.833 8.549 -3.1160 2.1798 2.7015 457POPC H4Y32051 8.802 11.895 8.418 0.0815 -3.2531 0.0792 457POPC C3532052 8.621 11.820 8.354 -0.6181 0.1245 -0.0296 457POPC H5X32053 8.662 11.856 8.257 0.5588 2.3504 1.2086 457POPC H5Y32054 8.511 11.828 8.369 -0.8474 1.4067 -2.0341 457POPC C3632055 8.661 11.673 8.357 -0.3668 -0.6958 -0.5566 457POPC H6X32056 8.633 11.634 8.457 -1.5342 -0.3117 -0.7151 457POPC H6Y32057 8.770 11.659 8.343 -0.0489 -1.3127 2.0078 457POPC C3732058 8.602 11.581 8.246 -0.4257 -0.5147 -0.3320 457POPC H7X32059 8.641 11.613 8.147 -1.2305 0.1039 -0.4583 457POPC H7Y32060 8.491 11.586 8.244 -0.3681 1.7291 -0.6142 457POPC C3832061 8.659 11.436 8.273 -0.0066 -0.1338 -0.0103 457POPC H8X32062 8.643 11.411 8.380 -1.5743 -1.9515 -0.6044 457POPC H8Y32063 8.769 11.422 8.266 0.0297 -0.3931 0.9947 457POPC C3932064 8.580 11.347 8.177 -0.6685 0.3115 1.0588 457POPC H9X32065 8.471 11.364 8.184 -1.2821 -2.0161 -1.2260 457POPC H9Y32066 8.594 11.242 8.212 0.2515 0.2703 0.6115 457POPC C31032067 8.624 11.346 8.029 -1.2585 -0.3521 0.1341 457POPC H10X32068 8.725 11.300 8.027 -1.3244 -0.5592 0.9423 457POPC H10Y32069 8.642 11.453 8.004 -0.5504 -0.3521 0.6223 457POPC C31132070 8.534 11.285 7.915 -0.4774 -0.4701 -1.0339 457POPC H11X32071 8.440 11.345 7.915 0.2346 0.8672 -4.8225 457POPC H11Y32072 8.502 11.181 7.938 -2.1095 0.0289 -0.8709 457POPC C31232073 8.594 11.284 7.777 -0.7203 0.0986 -0.6281 457POPC H12X32074 8.702 11.259 7.788 -0.8677 0.0846 1.1557 457POPC H12Y32075 8.597 11.391 7.747 0.0614 -0.3804 -2.3519 457POPC C31332076 8.509 11.205 7.676 -0.1970 -0.4574 0.9795 457POPC H13X32077 8.405 11.244 7.677 0.2644 1.1748 -2.1413 457POPC H13Y32078 8.507 11.095 7.691 0.9100 -0.8887 -1.4832 457POPC C31432079 8.559 11.234 7.537 0.4305 0.0420 0.2863 457POPC H14X32080 8.659 11.188 7.522 0.1404 -1.3194 2.0630 457POPC H14Y32081 8.574 11.343 7.525 -2.1105 0.3680 -0.3457 457POPC C31532082 8.471 11.173 7.427 0.6796 0.3068 -0.5232 457POPC H15X32083 8.516 11.211 7.334 -0.3729 0.8391 -0.8364 457POPC H15Y32084 8.365 11.207 7.436 -0.0864 -2.2209 1.6285 457POPC C31632085 8.478 11.024 7.429 -0.2193 -0.1923 -0.7938 457POPC H16X32086 8.583 10.988 7.434 -0.1615 -0.0861 4.0438 457POPC H16Y32087 8.436 10.980 7.336 -0.4507 -1.5552 -0.0587 457POPC H16Z32088 8.426 10.975 7.515 0.3592 2.5885 1.2997 458POPC N32089 2.289 11.053 9.424 -0.4335 -0.0228 -0.0520 458POPC C1232090 2.277 10.985 9.293 -0.1242 0.7557 0.4533 458POPC H12A32091 2.174 10.955 9.282 0.4461 -1.5606 0.8427 458POPC H12B32092 2.327 10.890 9.302 -1.8927 -0.1682 0.9106 458POPC C1332093 2.433 11.072 9.466 -0.1113 -0.7963 0.0383 458POPC H13A32094 2.439 11.110 9.566 1.2817 -1.1223 0.0968 458POPC H13B32095 2.482 10.977 9.477 -1.0707 -1.1758 1.1518 458POPC H13C32096 2.495 11.128 9.396 -0.2920 -0.9665 -0.2580 458POPC C1432097 2.225 11.187 9.415 0.4605 0.8117 0.0219 458POPC H14A32098 2.265 11.241 9.331 1.8216 2.9906 1.9391 458POPC H14B32099 2.120 11.184 9.391 0.5758 1.1358 -0.5442 458POPC H14C32100 2.246 11.227 9.514 3.7729 0.8356 -0.5686 458POPC C1532101 2.224 10.973 9.529 0.5168 0.5432 -0.2086 458POPC H15A32102 2.140 10.918 9.489 1.5289 -0.9150 -0.4218 458POPC H15B32103 2.183 11.041 9.603 -0.2110 1.2999 -1.2874 458POPC H15C32104 2.291 10.910 9.586 1.3481 3.2711 2.0535 458POPC C1132105 2.327 11.050 9.160 -0.5709 0.2743 0.4383 458POPC H11A32106 2.308 10.972 9.084 3.3925 -0.6267 0.1233 458POPC H11B32107 2.438 11.063 9.165 -0.3466 -1.6497 1.4241 458POPC P32108 2.132 11.191 9.058 -0.5833 -0.0819 0.1346 458POPC O1332109 2.087 11.326 9.091 -0.6638 -0.0021 0.1962 458POPC O1432110 2.053 11.084 9.111 0.9929 0.0027 0.0574 458POPC O1232111 2.280 11.178 9.116 0.0812 0.0835 0.4716 458POPC O1132112 2.148 11.171 8.904 0.1406 1.1624 -0.0033 458POPC C132113 2.266 11.177 8.823 -0.2038 -0.5270 0.2413 458POPC HA32114 2.357 11.142 8.877 -0.2056 -0.1400 0.4991 458POPC HB32115 2.280 11.282 8.789 -0.5132 -1.0703 -1.6835 458POPC C232116 2.263 11.064 8.711 0.0037 -0.0560 0.0736 458POPC HS32117 2.356 11.080 8.652 -1.9724 2.3448 -2.6832 458POPC O2132118 2.151 11.080 8.628 0.6079 -0.6302 0.2802 458POPC C2132119 2.177 11.054 8.499 -0.0405 -0.0248 -0.8451 458POPC O2232120 2.284 11.043 8.445 0.2438 0.8338 0.5024 458POPC C2232121 2.039 11.021 8.436 -0.5336 0.1510 0.6887 458POPC H2R32122 1.971 11.106 8.460 0.5406 0.9282 1.0769 458POPC H2S32123 1.993 10.928 8.475 -0.3529 0.6093 2.0292 458POPC C332124 2.270 10.918 8.768 0.1982 0.0891 0.9363 458POPC HX32125 2.191 10.927 8.845 1.7762 2.0184 2.4420 458POPC HY32126 2.361 10.895 8.828 0.3462 -0.5633 0.4755 458POPC O3132127 2.254 10.819 8.665 -0.2265 -0.0093 0.5266 458POPC C3132128 2.298 10.700 8.699 0.1083 0.4464 -0.0811 458POPC O3232129 2.349 10.667 8.805 0.2012 0.2661 0.6647 458POPC C3232130 2.273 10.614 8.567 0.1805 0.2586 -0.4014 458POPC H2X32131 2.222 10.517 8.583 0.5942 0.2361 0.8352 458POPC H2Y32132 2.374 10.591 8.526 0.0497 1.7901 -1.7118 458POPC C2332133 2.048 10.999 8.279 0.0293 -0.2399 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469POPC HB33589 3.719 10.068 8.691 -3.1060 0.7522 0.9251 469POPC C233590 3.875 10.174 8.585 0.1299 0.1677 -0.5128 469POPC HS33591 3.955 10.168 8.661 -1.1127 0.3274 0.8412 469POPC O2133592 3.890 10.295 8.503 -0.0244 -0.2066 0.4914 469POPC C2133593 4.015 10.344 8.492 0.2870 -0.1724 0.0993 469POPC O2233594 4.112 10.309 8.551 0.2149 -0.1795 0.4795 469POPC C2233595 3.998 10.476 8.408 0.4245 0.3694 -0.7607 469POPC H2R33596 3.917 10.533 8.458 -0.0739 -2.2623 1.6706 469POPC H2S33597 3.969 10.444 8.305 -1.6256 2.2720 -0.8517 469POPC C333598 3.874 10.047 8.484 -0.1637 -0.1983 0.2129 469POPC HX33599 3.838 9.951 8.526 0.2396 0.7291 2.8350 469POPC HY33600 3.985 10.037 8.479 -0.1020 0.6009 -0.2515 469POPC O3133601 3.827 10.083 8.357 -0.2616 0.6799 0.1348 469POPC C3133602 3.691 10.067 8.345 0.0438 0.1105 0.4981 469POPC O3233603 3.621 10.016 8.428 -0.4485 -0.3141 0.3916 469POPC C3233604 3.642 10.136 8.214 0.0331 0.8559 -0.2110 469POPC H2X33605 3.566 10.211 8.245 2.8860 3.1606 1.8779 469POPC H2Y33606 3.603 10.052 8.153 1.4809 0.9650 -1.3603 469POPC C2333607 4.128 10.567 8.402 -0.4808 0.5591 0.3029 469POPC H3R33608 4.209 10.495 8.379 -1.1533 -0.6577 1.6033 469POPC H3S33609 4.145 10.621 8.497 0.2390 0.8689 0.0081 469POPC C2433610 4.105 10.674 8.286 0.4535 -0.4061 0.0462 469POPC H4R33611 4.042 10.756 8.325 -1.0837 -1.5382 0.0092 469POPC H4S33612 4.043 10.621 8.210 -1.9805 1.4923 0.5952 469POPC C2533613 4.230 10.735 8.217 -1.0969 -0.4953 0.1908 469POPC H5R33614 4.303 10.657 8.186 1.8110 2.2083 -0.3158 469POPC H5S33615 4.291 10.792 8.289 1.0122 0.3926 -2.1491 469POPC C2633616 4.196 10.832 8.102 -0.0989 -0.0876 0.8589 469POPC H6R33617 4.294 10.856 8.056 -1.1972 0.7828 -1.1877 469POPC H6S33618 4.144 10.917 8.151 0.8921 1.1355 -0.1057 469POPC C2733619 4.100 10.762 7.993 -0.1531 0.4197 -0.0079 469POPC H7R33620 4.007 10.745 8.051 0.1689 -0.4826 0.2620 469POPC H7S33621 4.131 10.658 7.971 -0.3351 0.4945 -0.6620 469POPC C2833622 4.074 10.838 7.865 0.0341 -1.0301 0.1659 469POPC H8R33623 4.019 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H14S33640 3.952 11.070 7.319 1.9380 0.2050 -0.6015 469POPC C21533641 3.882 10.864 7.305 0.2370 -0.5224 0.2521 469POPC H15R33642 3.797 10.877 7.376 0.5567 1.7913 0.2793 469POPC H15S33643 3.918 10.760 7.315 -0.5415 -0.8811 -0.5518 469POPC C21633644 3.822 10.872 7.160 -0.0362 0.2219 0.2964 469POPC H16R33645 3.853 10.959 7.098 0.9406 0.0832 0.5805 469POPC H16S33646 3.711 10.880 7.165 -0.2343 -2.0001 0.5162 469POPC C21733647 3.834 10.744 7.081 0.6539 -0.0571 -1.0616 469POPC H17R33648 3.944 10.729 7.082 1.0572 2.3765 -0.3218 469POPC H17S33649 3.796 10.771 6.979 -0.9319 -1.4785 -0.8838 469POPC C21833650 3.744 10.625 7.125 -0.5312 0.2907 0.2173 469POPC H18R33651 3.641 10.624 7.084 -0.2063 -1.5553 -0.6811 469POPC H18S33652 3.758 10.605 7.233 2.1509 1.4159 0.1725 469POPC H18T33653 3.787 10.540 7.068 -1.4041 0.8799 -1.3754 469POPC C3333654 3.750 10.216 8.120 0.2622 -0.5739 -0.3964 469POPC H3X33655 3.830 10.151 8.079 1.4779 1.5534 -1.5319 469POPC H3Y33656 3.795 10.291 8.187 1.9687 -1.3189 -0.6553 469POPC C3433657 3.677 10.277 7.996 -0.5725 0.2134 -0.3442 469POPC H4X33658 3.629 10.194 7.939 -1.1015 -0.1271 0.5752 469POPC H4Y33659 3.753 10.327 7.932 1.0422 0.0465 1.3413 469POPC C3533660 3.562 10.380 8.031 -0.2434 0.2554 -0.1095 469POPC H5X33661 3.603 10.459 8.098 0.9533 -1.1116 0.8535 469POPC H5Y33662 3.484 10.332 8.093 -0.5290 1.4005 0.4348 469POPC C3633663 3.496 10.437 7.909 -0.0122 0.4540 0.3232 469POPC H6X33664 3.404 10.487 7.947 0.0688 0.3368 0.6782 469POPC H6Y33665 3.483 10.364 7.827 -2.0671 0.1521 0.8465 469POPC C3733666 3.599 10.545 7.851 -0.8175 0.4351 0.3719 469POPC H7X33667 3.556 10.595 7.761 1.6059 1.1536 -0.4500 469POPC H7Y33668 3.690 10.493 7.813 -1.0607 -0.4293 0.9427 469POPC C3833669 3.632 10.666 7.942 0.5231 -0.4327 0.4761 469POPC H8X33670 3.713 10.638 8.013 0.7267 1.9536 1.2913 469POPC H8Y33671 3.550 10.695 8.011 -1.9769 -0.0941 -2.3843 469POPC C3933672 3.672 10.785 7.856 0.2519 -0.1835 -0.7866 469POPC H9X33673 3.599 10.798 7.773 0.1794 0.1561 -0.6733 469POPC H9Y33674 3.768 10.751 7.812 -0.4161 0.1472 -2.5977 469POPC C31033675 3.665 10.921 7.930 -0.2069 1.0732 0.2941 469POPC H10X33676 3.749 10.940 8.000 -1.5884 0.5604 2.1636 469POPC H10Y33677 3.586 10.922 8.007 -0.3557 -2.6124 0.3691 469POPC C31133678 3.647 11.052 7.844 0.5399 -0.1169 0.1598 469POPC H11X33679 3.659 11.147 7.901 -2.1334 0.5953 -0.3382 469POPC H11Y33680 3.544 11.044 7.804 2.0314 0.2428 -4.3365 469POPC C31233681 3.740 11.052 7.724 -0.3763 -0.0494 0.4089 469POPC H12X33682 3.740 10.954 7.671 1.9873 -1.0808 2.1429 469POPC H12Y33683 3.845 11.066 7.757 -0.5625 0.3690 0.8309 469POPC C31333684 3.700 11.160 7.619 0.8041 0.1215 0.0222 469POPC H13X33685 3.798 11.207 7.596 1.3630 -0.1563 1.7704 469POPC H13Y33686 3.635 11.234 7.671 0.3775 2.5248 -3.4808 469POPC C31433687 3.635 11.120 7.482 -0.1048 -0.1219 0.1977 469POPC H14X33688 3.713 11.086 7.410 -1.3816 -0.3467 -1.1239 469POPC H14Y33689 3.585 11.211 7.443 2.2469 1.6473 1.0424 469POPC C31533690 3.520 11.018 7.494 0.0904 0.0147 -0.4149 469POPC H15X33691 3.434 11.061 7.550 0.0794 -0.3012 -0.1836 469POPC H15Y33692 3.551 10.928 7.552 -2.7855 -1.2617 -0.7130 469POPC C31633693 3.464 10.966 7.368 -0.9935 -0.9576 -0.2576 469POPC H16X33694 3.528 10.900 7.305 -0.7031 0.8784 -1.9802 469POPC H16Y33695 3.450 11.053 7.301 1.5787 -0.9117 -0.8297 469POPC H16Z33696 3.370 10.916 7.401 -0.9693 0.4358 2.2503 470POPC N33697 1.470 7.817 9.017 -0.6952 -0.1331 -0.3087 470POPC C1233698 1.559 7.711 8.957 -0.5005 0.5478 -0.0820 470POPC H12A33699 1.607 7.660 9.039 -2.0026 -0.5474 0.1451 470POPC H12B33700 1.626 7.745 8.879 0.2957 -1.6173 -0.3921 470POPC C1333701 1.407 7.887 8.902 0.0049 -0.1585 0.7102 470POPC H13A33702 1.317 7.924 8.948 -0.1559 -0.7137 0.8515 470POPC H13B33703 1.469 7.964 8.858 1.7214 -1.2009 1.1845 470POPC H13C33704 1.371 7.818 8.828 1.0781 -1.7416 1.5992 470POPC C1433705 1.366 7.751 9.105 -0.6505 0.7863 0.5203 470POPC H14A33706 1.309 7.684 9.043 0.5181 -1.0792 1.4037 470POPC H14B33707 1.417 7.702 9.186 -1.2164 -0.1779 0.3017 470POPC H14C33708 1.292 7.822 9.139 -1.0335 1.5261 -1.7028 470POPC C1533709 1.551 7.916 9.083 0.6188 0.5063 -0.5376 470POPC H15A33710 1.475 7.989 9.103 0.9850 0.7958 -0.1713 470POPC H15B33711 1.631 7.955 9.022 0.9683 -0.4098 -0.6848 470POPC H15C33712 1.599 7.884 9.175 0.9853 1.8086 -0.2532 470POPC C1133713 1.490 7.588 8.888 0.1326 -0.5454 -0.2948 470POPC H11A33714 1.567 7.532 8.831 3.5720 2.3656 1.1535 470POPC H11B33715 1.413 7.635 8.823 -0.1810 -0.3301 0.2224 470POPC P33716 1.315 7.421 8.949 0.7475 -0.3414 -0.2401 470POPC O1333717 1.200 7.518 8.952 0.0417 -0.9801 -0.0824 470POPC O1433718 1.294 7.305 9.042 -0.1670 -0.1428 0.4687 470POPC O1233719 1.442 7.501 8.987 -0.0792 0.3634 0.2348 470POPC O1133720 1.339 7.365 8.803 -0.4372 -0.8552 0.1389 470POPC C133721 1.449 7.279 8.785 -0.9075 0.4343 0.1645 470POPC HA33722 1.431 7.180 8.832 -1.6616 -0.5703 -2.0943 470POPC HB33723 1.549 7.318 8.810 -0.7015 0.8120 -1.1560 470POPC C233724 1.453 7.255 8.628 -0.6347 -0.3115 -0.4262 470POPC HS33725 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470POPC H9133760 1.749 6.869 7.856 0.5203 -0.5552 -0.7350 470POPC C21033761 1.644 6.958 7.703 -0.3030 1.4648 0.0633 470POPC H10133762 1.736 7.010 7.670 0.8003 -0.5222 -0.1701 470POPC C21133763 1.522 6.982 7.623 -0.5526 0.2419 -0.4984 470POPC H11R33764 1.523 7.090 7.596 -2.6555 0.3396 -0.3960 470POPC H11S33765 1.428 6.979 7.682 -1.2724 2.0228 -1.4709 470POPC C21233766 1.503 6.898 7.493 -0.4557 -0.5227 0.4831 470POPC H12R33767 1.399 6.917 7.461 -0.5355 -1.1869 0.3295 470POPC H12S33768 1.521 6.790 7.513 0.3623 -0.6469 -0.8268 470POPC C21333769 1.576 6.949 7.363 -0.0505 -0.5152 0.3752 470POPC H13R33770 1.686 6.945 7.378 0.1268 -0.2909 -0.7623 470POPC H13S33771 1.542 7.054 7.351 -1.1726 -0.4926 2.9746 470POPC C21433772 1.533 6.876 7.232 0.0751 -0.1948 -0.1966 470POPC H14R33773 1.570 6.939 7.148 -0.0933 1.2660 0.7869 470POPC H14S33774 1.424 6.888 7.216 0.3289 1.9284 -0.6272 470POPC C21533775 1.549 6.715 7.228 0.4701 0.2117 0.1901 470POPC H15R33776 1.474 6.670 7.296 -1.3641 1.9255 -0.6077 470POPC H15S33777 1.647 6.696 7.277 0.6317 1.6631 0.4837 470POPC C21633778 1.533 6.649 7.091 -0.0675 0.1385 0.5080 470POPC H16R33779 1.620 6.680 7.030 1.6381 0.0273 2.7562 470POPC H16S33780 1.442 6.682 7.036 1.0150 0.1935 -1.3409 470POPC C21733781 1.542 6.498 7.088 0.9957 0.7199 0.0737 470POPC H17R33782 1.458 6.463 7.151 0.3949 0.5278 -0.8250 470POPC H17S33783 1.628 6.466 7.151 0.3568 1.1416 1.1875 470POPC C21833784 1.536 6.440 6.947 -0.1812 -0.1699 0.3361 470POPC H18R33785 1.534 6.329 6.943 2.3274 -0.2651 0.1084 470POPC H18S33786 1.628 6.458 6.887 -1.5393 -1.3930 -2.2731 470POPC H18T33787 1.452 6.488 6.892 0.8121 0.6536 -0.5100 470POPC C3333788 1.280 7.281 8.093 -0.1330 0.2679 0.1503 470POPC H3X33789 1.301 7.320 7.992 -0.1612 -0.9120 -0.3193 470POPC H3Y33790 1.182 7.328 8.119 -0.0861 -0.4210 1.6800 470POPC C3433791 1.267 7.128 8.074 0.6776 0.8026 -0.3740 470POPC H4X33792 1.310 7.086 8.168 0.2070 1.3255 0.0818 470POPC H4Y33793 1.337 7.086 7.998 -0.1994 0.8808 -1.2404 470POPC C3533794 1.126 7.070 8.055 0.6350 -0.4926 -0.0287 470POPC H5X33795 1.058 7.096 8.139 1.1823 0.0298 0.2599 470POPC H5Y33796 1.146 6.961 8.049 1.8446 -0.3234 0.5495 470POPC C3633797 1.068 7.118 7.922 -0.9623 -0.3133 0.2365 470POPC H6X33798 1.066 7.229 7.933 2.5834 -0.3268 2.6235 470POPC H6Y33799 0.966 7.074 7.913 -0.6200 -0.6528 -2.6016 470POPC C3733800 1.144 7.092 7.796 -0.2789 0.2507 -0.6398 470POPC H7X33801 1.145 6.983 7.776 -1.1689 -0.1531 1.3367 470POPC H7Y33802 1.251 7.116 7.815 -0.0477 -2.3148 1.8347 470POPC C3833803 1.092 7.170 7.680 0.2499 0.0353 0.1594 470POPC H8X33804 1.162 7.156 7.595 -0.8440 1.7164 -1.1198 470POPC H8Y33805 1.083 7.280 7.695 -0.4065 -0.0804 0.6731 470POPC C3933806 0.952 7.121 7.638 -0.6349 0.6162 0.0087 470POPC H9X33807 0.874 7.151 7.711 -2.1764 -1.4549 -0.6953 470POPC H9Y33808 0.957 7.011 7.623 -0.4706 0.5474 0.5424 470POPC C31033809 0.888 7.179 7.505 0.5240 -0.2863 -0.2124 470POPC H10X33810 0.937 7.119 7.425 0.8017 1.9597 -1.8117 470POPC H10Y33811 0.912 7.287 7.496 -2.5922 0.7495 2.3800 470POPC C31133812 0.742 7.149 7.504 -0.3051 -0.1126 0.0718 470POPC H11X33813 0.694 7.216 7.578 0.2901 3.7417 -2.7403 470POPC H11Y33814 0.723 7.047 7.544 0.9100 -0.1044 0.7333 470POPC C31233815 0.667 7.156 7.369 -0.4548 0.4457 -0.4268 470POPC H12X33816 0.722 7.106 7.287 -0.3464 0.8350 -0.5945 470POPC H12Y33817 0.661 7.262 7.336 -2.4577 1.0022 1.4950 470POPC C31333818 0.528 7.094 7.383 -0.3200 0.2893 -0.4541 470POPC H13X33819 0.532 6.998 7.438 -0.9394 1.1657 1.1693 470POPC H13Y33820 0.510 7.068 7.276 0.1068 -0.6990 -0.2942 470POPC C31433821 0.425 7.198 7.431 0.2371 -0.9207 0.0203 470POPC H14X33822 0.436 7.283 7.361 -0.3515 0.5804 1.6774 470POPC H14Y33823 0.454 7.237 7.531 -0.0223 -0.9807 0.1208 470POPC C31533824 0.280 7.159 7.440 -0.2893 0.2427 0.3570 470POPC H15X33825 0.274 7.081 7.518 -0.5392 0.2271 0.3223 470POPC H15Y33826 0.251 7.121 7.340 2.1831 0.1110 -0.3847 470POPC C31633827 0.199 7.286 7.483 0.3498 0.5452 -0.2142 470POPC H16X33828 0.240 7.377 7.435 1.2684 0.2743 0.0394 470POPC H16Y33829 0.198 7.303 7.593 2.2564 -0.2462 -0.0340 470POPC H16Z33830 0.099 7.274 7.435 1.3744 -1.2857 -2.0615 471POPC N33831 9.150 10.323 9.198 -0.3509 -1.0753 0.2559 471POPC C1233832 9.102 10.340 9.055 -0.8384 -0.3223 0.5906 471POPC H12A33833 9.005 10.293 9.048 -0.7738 -0.3177 -0.4477 471POPC H12B33834 9.156 10.273 8.989 0.1084 0.5814 0.4313 471POPC C1333835 9.284 10.394 9.210 0.1106 0.7797 -0.1495 471POPC H13A33836 9.345 10.372 9.296 0.3428 -1.7666 -0.8957 471POPC H13B33837 9.355 10.370 9.133 -0.9813 -0.7204 -0.7448 471POPC H13C33838 9.268 10.501 9.206 -0.4526 0.7494 0.9251 471POPC C1433839 9.054 10.396 9.292 0.3302 -0.5002 0.1420 471POPC H14A33840 9.030 10.495 9.256 1.7073 0.5662 1.9529 471POPC H14B33841 8.961 10.341 9.296 0.4188 -0.6017 0.9392 471POPC H14C33842 9.090 10.398 9.394 1.5053 0.0635 -0.2630 471POPC C1533843 9.157 10.185 9.242 0.0048 -0.6530 0.2134 471POPC H15A33844 9.062 10.138 9.261 0.6693 -1.5188 1.5359 471POPC H15B33845 9.206 10.185 9.338 -0.2258 1.5334 0.3971 471POPC H15C33846 9.201 10.117 9.171 -0.9063 -0.1467 -0.8765 471POPC C1133847 9.089 10.480 8.995 -0.1107 -0.2611 0.6028 471POPC H11A33848 9.059 10.472 8.888 0.7827 -1.5107 0.4355 471POPC H11B33849 9.186 10.535 9.002 -2.0052 3.1375 3.1718 471POPC P33850 8.839 10.553 9.042 0.3056 -0.0763 -0.0831 471POPC O1333851 8.776 10.670 9.109 -0.3193 0.0472 -0.1576 471POPC O1433852 8.791 10.423 9.096 -0.0566 0.0163 0.3792 471POPC O1233853 8.995 10.564 9.063 0.0661 0.0429 0.4324 471POPC O1133854 8.813 10.561 8.889 0.3616 0.6406 0.4798 471POPC C133855 8.825 10.681 8.811 -0.0487 0.3580 -0.4044 471POPC HA33856 8.920 10.678 8.752 -0.6153 1.0663 -1.3952 471POPC HB33857 8.834 10.774 8.871 2.7109 0.0689 -0.2414 471POPC C233858 8.703 10.697 8.701 -0.2409 -0.0458 -0.0959 471POPC HS33859 8.608 10.680 8.756 0.2395 -0.3733 0.6488 471POPC O2133860 8.709 10.614 8.584 -0.0613 0.3461 -0.1156 471POPC C2133861 8.589 10.574 8.541 0.3506 -0.2949 -0.5355 471POPC O2233862 8.483 10.625 8.573 -0.1563 0.2916 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471POPC H4S33880 8.382 10.282 8.386 1.1417 0.1996 -0.2714 471POPC C2533881 8.258 10.378 8.251 0.5318 -0.1455 0.0774 471POPC H5R33882 8.292 10.329 8.157 1.5374 1.6112 -0.5175 471POPC H5S33883 8.250 10.482 8.213 1.2715 -0.7570 -1.8812 471POPC C2633884 8.129 10.314 8.298 -0.4544 -0.4059 0.4362 471POPC H6R33885 8.093 10.377 8.383 0.5808 0.4757 0.2519 471POPC H6S33886 8.156 10.222 8.355 0.1013 0.0861 0.9882 471POPC C2733887 8.021 10.302 8.189 -0.3426 0.3927 -0.4448 471POPC H7R33888 8.078 10.296 8.094 -1.2167 3.0317 -1.2246 471POPC H7S33889 7.960 10.395 8.186 -0.6523 0.2402 -4.7731 471POPC C2833890 7.933 10.180 8.212 -0.0355 0.3960 0.9370 471POPC H8R33891 8.000 10.092 8.213 0.5553 0.8123 -0.4236 471POPC H8S33892 7.865 10.166 8.125 2.6725 -3.3307 -0.8105 471POPC C2933893 7.851 10.186 8.342 -0.4729 0.0715 0.0877 471POPC H9133894 7.870 10.271 8.409 0.6408 0.2971 -0.4852 471POPC C21033895 7.755 10.102 8.377 -0.4067 0.4510 0.1528 471POPC H10133896 7.708 10.113 8.476 0.1145 0.8005 0.3641 471POPC 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7.527 2.2396 0.2878 2.3559 482POPC C21435380 4.899 10.178 7.374 -0.1067 0.1721 -0.7531 482POPC H14R35381 4.947 10.114 7.451 -0.9326 0.0330 -0.3378 482POPC H14S35382 4.981 10.215 7.309 -0.0184 -0.4070 -0.9708 482POPC C21535383 4.801 10.098 7.282 -0.5941 -0.0641 0.2215 482POPC H15R35384 4.789 10.141 7.181 0.0294 -1.6310 -0.5541 482POPC H15S35385 4.704 10.080 7.333 -1.1849 -0.1200 -0.9094 482POPC C21635386 4.850 9.953 7.250 -0.6325 0.3104 -0.4280 482POPC H16R35387 4.770 9.911 7.186 -0.4058 -1.1475 0.2175 482POPC H16S35388 4.852 9.894 7.344 -0.6573 0.5021 -0.3069 482POPC C21735389 4.993 9.945 7.192 -0.8863 0.1173 -0.0104 482POPC H17R35390 5.033 9.843 7.174 2.0570 1.2273 -0.2421 482POPC H17S35391 5.053 9.976 7.280 1.5076 -0.7858 -1.2643 482POPC C21835392 5.021 10.038 7.071 -0.6225 0.1592 -0.1684 482POPC H18R35393 4.962 10.004 6.984 -0.5279 0.7600 -0.4707 482POPC H18S35394 5.131 10.035 7.054 -0.4455 -0.4723 0.9703 482POPC H18T35395 5.005 10.143 7.104 -2.2893 -0.1766 0.1678 482POPC C3335396 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7.517 10.962 7.516 -0.5386 -0.0164 0.2031 493POPC H17R36864 7.526 10.977 7.406 -3.7735 -1.5631 -0.3948 493POPC H17S36865 7.576 11.039 7.571 -2.0606 2.0679 -0.9294 493POPC C21836866 7.366 11.007 7.541 -0.2358 -0.4094 0.1258 493POPC H18R36867 7.305 10.935 7.483 0.0035 0.5447 -1.3477 493POPC H18S36868 7.350 11.108 7.499 1.3833 -0.7754 -1.4850 493POPC H18T36869 7.339 10.995 7.648 0.2792 -1.7425 0.1215 493POPC C3336870 8.162 9.811 8.276 -0.1131 0.2895 -0.5189 493POPC H3X36871 8.059 9.841 8.302 -0.0211 -0.0288 0.2442 493POPC H3Y36872 8.151 9.706 8.242 -1.2788 0.3305 -0.2972 493POPC C3436873 8.207 9.898 8.158 0.6343 -0.1192 0.5040 493POPC H4X36874 8.308 9.870 8.119 0.3812 -0.3252 -0.0085 493POPC H4Y36875 8.235 10.002 8.188 -0.1898 0.5942 -1.0425 493POPC C3536876 8.097 9.893 8.050 -0.4863 -0.1163 0.0617 493POPC H5X36877 7.994 9.883 8.090 0.2552 -0.6187 1.9716 493POPC H5Y36878 8.109 9.792 8.005 2.1724 -0.6651 1.7309 493POPC C3636879 8.107 9.998 7.938 -0.2317 -0.4593 0.8811 493POPC H6X36880 8.206 9.986 7.889 -1.0044 -3.2376 -0.2383 493POPC H6Y36881 8.088 10.094 7.989 1.0467 -1.6307 3.7574 493POPC C3736882 8.004 9.958 7.832 -0.3077 -0.6607 0.6273 493POPC H7X36883 7.899 9.962 7.868 -0.5095 -1.1776 0.1135 493POPC H7Y36884 8.037 9.854 7.810 0.7051 -0.6199 1.8386 493POPC C3836885 8.023 10.040 7.703 -0.5479 0.0129 -0.5169 493POPC H8X36886 8.117 10.018 7.648 0.2720 0.4894 0.6368 493POPC H8Y36887 8.025 10.145 7.739 -1.5632 0.3504 -1.4048 493POPC C3936888 7.906 10.031 7.607 0.1961 -0.7939 -0.6604 493POPC H9X36889 7.923 10.113 7.533 -1.2126 1.8349 1.7173 493POPC H9Y36890 7.810 10.057 7.657 -0.3205 -0.3202 -1.8484 493POPC C31036891 7.886 9.889 7.543 -0.2902 0.3131 0.3647 493POPC H10X36892 7.852 9.811 7.613 0.3164 0.2449 0.5863 493POPC H10Y36893 7.991 9.864 7.518 0.6357 3.3749 0.7651 493POPC C31136894 7.798 9.884 7.419 -0.3146 0.1221 -0.1987 493POPC H11X36895 7.822 9.796 7.356 -1.9292 0.0054 -0.6836 493POPC H11Y36896 7.828 9.971 7.356 -1.1633 0.7338 0.2301 493POPC C31236897 7.650 9.893 7.450 0.5272 0.2767 -0.5978 493POPC H12X36898 7.635 9.940 7.550 1.2932 0.5550 -0.6118 493POPC H12Y36899 7.609 9.791 7.469 -2.2726 1.2759 -0.7685 493POPC C31336900 7.569 9.959 7.340 0.5169 -0.6517 -0.5955 493POPC H13X36901 7.593 9.914 7.242 -2.2934 0.2596 -1.8111 493POPC H13Y36902 7.585 10.068 7.324 -1.0495 -0.1048 1.1864 493POPC C31436903 7.417 9.925 7.346 -0.2251 -0.0696 0.1614 493POPC H14X36904 7.374 9.971 7.437 2.1558 -1.7468 2.3111 493POPC H14Y36905 7.414 9.814 7.342 2.2166 -0.1669 -2.6386 493POPC C31536906 7.335 9.970 7.223 -0.2607 0.2424 -0.4163 493POPC H15X36907 7.233 9.934 7.247 -0.5717 -0.6737 -2.8660 493POPC H15Y36908 7.370 9.919 7.131 0.2169 -2.0691 0.9814 493POPC C31636909 7.340 10.113 7.190 0.0052 0.1194 0.2620 493POPC H16X36910 7.441 10.134 7.149 -0.2769 1.0809 0.0310 493POPC H16Y36911 7.329 10.168 7.286 -0.7198 2.0255 -0.8520 493POPC H16Z36912 7.265 10.150 7.116 1.0640 1.7411 -0.0604 494POPC N36913 9.133 2.380 9.350 -0.2549 -0.1234 0.1342 494POPC C1236914 9.097 2.465 9.224 0.1995 -0.4233 -0.2496 494POPC H12A36915 9.111 2.569 9.247 0.5561 -0.0422 -2.0189 494POPC H12B36916 8.997 2.438 9.192 -0.6552 2.3133 -0.0919 494POPC C1336917 9.156 2.237 9.317 -0.0699 0.0036 0.6576 494POPC H13A36918 9.070 2.189 9.273 1.1077 0.1095 -1.9943 494POPC H13B36919 9.236 2.236 9.245 -1.6712 -0.5377 -1.2049 494POPC H13C36920 9.196 2.176 9.396 0.1818 -1.3435 -0.4659 494POPC C1436921 9.256 2.433 9.416 -0.0792 0.2518 -0.1753 494POPC H14A36922 9.247 2.535 9.449 1.0146 0.0661 0.7694 494POPC H14B36923 9.275 2.375 9.506 1.2485 0.6286 -0.1932 494POPC H14C36924 9.341 2.433 9.350 -1.9501 1.4245 -2.7326 494POPC C1536925 9.027 2.398 9.444 0.7138 0.3493 -0.1004 494POPC H15A36926 8.936 2.355 9.403 0.8052 -0.4872 0.5376 494POPC H15B36927 9.016 2.501 9.474 -0.1777 1.1016 -2.7498 494POPC H15C36928 9.054 2.351 9.537 -0.0676 1.4383 0.6990 494POPC C1136929 9.180 2.453 9.095 0.2477 0.2678 -0.1168 494POPC H11A36930 9.134 2.500 9.006 -0.7660 -0.3658 0.0573 494POPC H11B36931 9.175 2.345 9.070 1.5798 -0.1670 1.3119 494POPC P36932 9.356 2.637 9.071 0.5477 -0.2869 -0.3769 494POPC O1336933 9.490 2.654 9.116 -0.6731 -0.1690 0.0853 494POPC O1436934 9.252 2.728 9.127 -0.2207 -0.0171 0.4574 494POPC O1236935 9.317 2.490 9.107 0.3871 -0.2724 -0.6099 494POPC O1136936 9.356 2.641 8.914 -0.3391 -0.0837 -0.0481 494POPC C136937 9.409 2.542 8.835 -0.4496 -0.7716 0.1868 494POPC HA36938 9.379 2.447 8.883 0.5324 -0.8461 0.6591 494POPC HB36939 9.519 2.555 8.843 -0.7464 1.2792 2.1432 494POPC C236940 9.374 2.539 8.673 -0.3508 -0.5752 -0.3154 494POPC HS36941 9.433 2.619 8.624 1.8873 -0.5731 2.1514 494POPC O2136942 9.235 2.551 8.650 0.4288 -0.3404 0.4147 494POPC C2136943 9.185 2.673 8.691 -0.8852 0.8599 -0.9977 494POPC O2236944 9.255 2.773 8.698 -0.1629 0.1850 0.6435 494POPC C2236945 9.040 2.667 8.740 -0.7812 0.0661 -0.3592 494POPC H2R36946 9.001 2.770 8.747 -0.3888 0.1313 1.1416 494POPC H2S36947 9.036 2.626 8.843 2.3841 2.0085 0.6649 494POPC C336948 9.442 2.413 8.608 0.4179 0.1846 0.5965 494POPC HX36949 9.406 2.331 8.674 -0.9416 -0.5789 -1.0192 494POPC HY36950 9.549 2.442 8.617 0.4547 0.1599 0.2317 494POPC O3136951 9.411 2.412 8.466 0.3581 0.1294 -0.3017 494POPC C3136952 9.302 2.342 8.444 -0.1199 0.1009 0.2994 494POPC O3236953 9.243 2.270 8.519 -0.1122 0.6752 -0.5287 494POPC C3236954 9.257 2.375 8.301 -0.4906 0.7094 -0.0122 494POPC H2X36955 9.345 2.424 8.254 0.9469 -1.7075 -0.0282 494POPC H2Y36956 9.185 2.459 8.314 0.9927 2.0381 -0.0509 494POPC C2336957 8.938 2.601 8.645 0.4319 0.0796 -0.1237 494POPC H3R36958 8.848 2.585 8.707 -0.2036 -0.0809 -1.0568 494POPC H3S36959 8.975 2.503 8.608 0.2315 -0.2361 0.4952 494POPC C2436960 8.903 2.686 8.529 0.2845 -0.6776 -0.2759 494POPC H4R36961 8.896 2.794 8.553 1.1683 0.0894 -3.1017 494POPC H4S36962 8.802 2.659 8.494 -0.2065 0.8168 -0.0721 494POPC C2536963 9.001 2.662 8.418 -0.1836 -0.1795 -0.4375 494POPC H5R36964 9.042 2.559 8.430 1.3144 0.5757 1.6022 494POPC H5S36965 9.098 2.716 8.428 -0.2621 -0.0919 -0.1332 494POPC C2636966 8.953 2.699 8.279 -0.0895 0.4569 0.3645 494POPC H6R36967 9.028 2.671 8.202 -0.2991 1.2653 -0.1433 494POPC H6S36968 8.949 2.810 8.278 -0.4321 0.4489 0.5509 494POPC C2736969 8.819 2.629 8.238 -0.7349 -0.4341 0.8625 494POPC H7R36970 8.730 2.679 8.281 -1.3504 -0.3528 -0.4867 494POPC H7S36971 8.822 2.526 8.280 -2.7516 -0.9405 -0.1554 494POPC C2836972 8.810 2.634 8.086 0.2847 0.0098 0.7826 494POPC H8R36973 8.909 2.597 8.051 0.2124 -1.0766 1.6925 494POPC H8S36974 8.793 2.734 8.039 -1.4877 -0.7560 -0.2946 494POPC C2936975 8.692 2.544 8.053 -0.2423 0.3911 -0.2117 494POPC H9136976 8.608 2.555 8.123 -0.4516 0.5975 -0.4932 494POPC C21036977 8.671 2.470 7.945 -0.2705 0.2629 0.4531 494POPC H10136978 8.574 2.421 7.931 1.2759 -3.1009 0.5578 494POPC C21136979 8.767 2.447 7.835 -0.8322 -0.0085 0.6015 494POPC H11R36980 8.800 2.341 7.845 -2.7161 -0.5506 1.6092 494POPC H11S36981 8.860 2.506 7.847 0.5025 -1.7186 -0.6970 494POPC C21236982 8.716 2.459 7.690 -0.2474 -0.2093 0.2120 494POPC H12R36983 8.687 2.566 7.697 2.8217 0.7365 0.0377 494POPC H12S36984 8.632 2.392 7.661 0.6273 -1.8487 1.2822 494POPC C21336985 8.837 2.443 7.586 0.5677 0.2785 0.1207 494POPC H13R36986 8.929 2.484 7.635 1.0050 1.2279 -1.4179 494POPC H13S36987 8.813 2.511 7.501 0.7116 1.5284 1.0406 494POPC C21436988 8.863 2.301 7.538 0.7488 -0.5059 0.2291 494POPC H14R36989 8.770 2.255 7.498 0.4951 -0.0318 0.2653 494POPC H14S36990 8.915 2.242 7.617 -2.9138 -2.5985 1.3465 494POPC C21536991 8.957 2.319 7.415 -0.0871 0.7555 -0.3446 494POPC H15R36992 9.037 2.391 7.444 -1.6505 1.4722 2.6499 494POPC H15S36993 8.893 2.368 7.338 -1.6468 -1.3374 -0.4579 494POPC C21636994 9.006 2.181 7.358 0.2776 -0.5753 -0.6025 494POPC H16R36995 9.064 2.129 7.437 -0.6526 -1.9556 -0.8044 494POPC H16S36996 9.076 2.200 7.274 2.8003 -0.6257 1.3784 494POPC C21736997 8.885 2.090 7.323 -0.2715 0.3430 0.2264 494POPC H17R36998 8.819 2.058 7.406 -0.8165 -2.7624 -1.2804 494POPC H17S36999 8.929 1.999 7.277 -0.1177 0.8178 -0.5821 494POPC C21837000 8.791 2.158 7.224 0.3854 0.3245 0.5598 494POPC H18R37001 8.718 2.222 7.277 0.0355 0.5554 -0.1847 494POPC H18S37002 8.737 2.088 7.157 0.2087 1.3541 -0.4019 494POPC H18T37003 8.848 2.229 7.160 -0.9946 0.3057 -0.7219 494POPC C3337004 9.188 2.259 8.231 -0.2406 0.4835 0.3753 494POPC H3X37005 9.079 2.262 8.250 0.2037 -1.3277 4.1959 494POPC H3Y37006 9.222 2.164 8.278 -0.8370 -0.8291 -1.7268 494POPC C3437007 9.212 2.256 8.078 0.0172 0.3105 0.4690 494POPC H4X37008 9.319 2.237 8.053 0.5088 2.3342 0.8384 494POPC H4Y37009 9.186 2.353 8.030 1.3589 0.1022 -0.7674 494POPC C3537010 9.126 2.152 8.009 0.6372 0.1420 0.3270 494POPC H5X37011 9.021 2.186 7.997 1.5847 2.8837 -1.0377 494POPC H5Y37012 9.138 2.060 8.070 -0.5817 0.5362 1.2031 494POPC C3637013 9.199 2.103 7.879 -0.0652 -0.4446 -0.6749 494POPC H6X37014 9.135 2.035 7.818 -0.0558 1.8912 -3.5036 494POPC H6Y37015 9.296 2.056 7.904 -1.0644 -0.9622 2.6794 494POPC C3737016 9.240 2.220 7.786 -0.0517 0.8164 0.0684 494POPC H7X37017 9.317 2.285 7.833 1.8727 -0.2751 -1.4198 494POPC 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4.958 5.865 -1.3414 -0.2113 1.0040 531POPC H14S41948 3.311 4.792 5.839 -0.8836 -1.0473 -0.3927 531POPC C21541949 3.105 4.835 5.810 0.5587 -0.0769 0.6257 531POPC H15R41950 3.078 4.799 5.911 0.7177 1.3868 1.2067 531POPC H15S41951 3.088 4.753 5.736 0.5448 1.5963 -1.3225 531POPC C21641952 3.002 4.936 5.757 0.0475 -0.2470 -0.0438 531POPC H16R41953 3.047 4.991 5.672 1.3057 0.4585 1.0367 531POPC H16S41954 2.966 5.011 5.830 -1.0112 0.3603 -1.1561 531POPC C21741955 2.879 4.880 5.688 -0.4359 -0.0851 0.6397 531POPC H17R41956 2.837 4.963 5.626 -3.9425 -2.6181 -0.6849 531POPC H17S41957 2.914 4.793 5.629 0.4244 1.9848 -2.1465 531POPC C21841958 2.772 4.840 5.791 0.3106 -0.6887 -0.0932 531POPC H18R41959 2.686 4.799 5.732 -0.9511 -0.3590 1.4465 531POPC H18S41960 2.743 4.928 5.853 1.0799 0.5251 -1.3831 531POPC H18T41961 2.814 4.774 5.870 0.0304 -0.1339 0.5286 531POPC C3341962 4.107 4.329 5.463 0.3192 0.8766 0.2945 531POPC H3X41963 3.997 4.313 5.463 0.2066 1.4056 2.0760 531POPC H3Y41964 4.125 4.417 5.398 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531POPC H9Y41982 4.185 4.370 6.074 1.0420 1.8722 0.6776 531POPC C31041983 4.014 4.274 6.166 0.1362 -0.0083 -0.0338 531POPC H10X41984 3.979 4.245 6.065 0.8154 -1.6226 0.1703 531POPC H10Y41985 3.927 4.302 6.228 -0.4535 2.0910 -1.6533 531POPC C31141986 4.084 4.167 6.244 0.3367 -0.1168 0.5798 531POPC H11X41987 4.004 4.097 6.275 -0.4573 1.4030 2.1290 531POPC H11Y41988 4.131 4.227 6.325 1.0798 1.5968 -1.0522 531POPC C31241989 4.196 4.083 6.177 -0.1269 0.0190 0.0701 531POPC H12X41990 4.253 4.022 6.250 -1.3503 1.0617 1.9772 531POPC H12Y41991 4.268 4.159 6.141 1.5945 -0.0882 2.9599 531POPC C31341992 4.159 4.006 6.047 0.4088 0.0799 -0.3092 531POPC H13X41993 4.095 4.070 5.983 -1.5224 -0.9193 0.5400 531POPC H13Y41994 4.092 3.920 6.065 -1.4712 1.5864 0.1697 531POPC C31441995 4.273 3.946 5.965 -0.3249 -0.3163 0.1778 531POPC H14X41996 4.347 3.894 6.030 -0.2274 -1.0505 -0.5082 531POPC H14Y41997 4.328 4.028 5.914 -0.1383 -0.3111 0.3848 531POPC C31541998 4.213 3.855 5.854 -0.1409 0.4282 -0.7887 531POPC H15X41999 4.125 3.797 5.889 -1.2520 1.1965 -2.1586 531POPC H15Y42000 4.289 3.784 5.816 0.3526 1.9005 -2.7445 531POPC C31642001 4.183 3.933 5.725 -0.9056 -0.0347 0.0119 531POPC H16X42002 4.103 4.009 5.738 1.2505 2.5827 -0.8440 531POPC H16Y42003 4.161 3.856 5.649 0.3425 0.7312 -1.1790 531POPC H16Z42004 4.276 3.984 5.692 -0.2537 0.6512 2.6454 532POPC N42005 1.798 9.641 4.851 0.5210 -0.3339 0.2556 532POPC C1242006 1.765 9.548 4.967 0.5539 -0.0522 0.3767 532POPC H12A42007 1.839 9.469 4.966 3.0547 2.1569 -0.3163 532POPC H12B42008 1.675 9.495 4.939 0.8642 0.8017 -2.5836 532POPC C1342009 1.697 9.755 4.841 -0.0020 -0.3064 0.0944 532POPC H13A42010 1.600 9.719 4.812 0.0970 -1.0707 0.6661 532POPC H13B42011 1.689 9.797 4.940 0.5724 -0.1424 0.0758 532POPC H13C42012 1.730 9.831 4.773 -0.8783 0.6258 0.6952 532POPC C1442013 1.930 9.698 4.851 -0.0901 -0.3999 -0.5618 532POPC H14A42014 2.004 9.622 4.834 -2.7676 -3.2753 -0.2421 532POPC H14B42015 1.940 9.786 4.789 -2.2932 -0.6151 -1.2971 532POPC H14C42016 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532POPC H3S42051 1.771 9.285 5.549 0.3736 -0.9231 0.2595 532POPC C2442052 1.957 9.275 5.663 -0.1565 0.1508 0.3469 532POPC H4R42053 1.945 9.377 5.706 -0.7802 0.6045 -0.8405 532POPC H4S42054 2.058 9.244 5.632 -0.5945 -0.8040 -0.1527 532POPC C2542055 1.903 9.170 5.768 0.0163 -0.2846 0.1539 532POPC H5R42056 1.936 9.067 5.742 1.0209 -0.4452 1.9165 532POPC H5S42057 1.793 9.186 5.774 0.4158 3.1924 0.6035 532POPC C2642058 1.944 9.206 5.914 0.3173 0.5492 -0.4076 532POPC H6R42059 1.885 9.137 5.979 1.0290 0.8854 0.6270 532POPC H6S42060 1.899 9.306 5.927 0.5070 0.8068 -1.5899 532POPC C2742061 2.092 9.208 5.937 -0.2018 0.2631 0.1081 532POPC H7R42062 2.139 9.254 5.847 -0.0942 -0.8489 -0.4269 532POPC H7S42063 2.140 9.108 5.945 2.9332 1.0502 -4.4884 532POPC C2842064 2.137 9.292 6.060 -0.3628 0.0813 0.0288 532POPC H8R42065 2.109 9.399 6.051 3.1954 1.2586 1.0479 532POPC H8S42066 2.247 9.301 6.072 -0.3557 1.0173 -0.6132 532POPC C2942067 2.086 9.233 6.191 -0.1760 -0.1423 0.1568 532POPC H9142068 1.995 9.281 6.228 -1.3436 -1.8925 -0.3172 532POPC C21042069 2.115 9.117 6.257 0.8525 -0.4827 -0.1395 532POPC H10142070 2.037 9.099 6.333 1.3228 -1.3677 0.1509 532POPC C21142071 2.208 9.001 6.227 -0.8319 -0.2898 -0.0553 532POPC H11R42072 2.293 9.035 6.164 -2.9296 1.7490 -1.9923 532POPC H11S42073 2.155 8.924 6.166 -0.0649 -0.7477 -0.1616 532POPC C21242074 2.259 8.931 6.352 -0.0841 -0.1703 0.6724 532POPC H12R42075 2.341 8.856 6.338 -2.2917 -2.8643 1.3155 532POPC H12S42076 2.184 8.859 6.391 -0.8410 0.8284 1.0811 532POPC C21342077 2.311 9.029 6.469 -0.4563 -0.5077 0.3975 532POPC H13R42078 2.236 9.106 6.495 0.2457 -0.5809 2.8634 532POPC H13S42079 2.399 9.084 6.428 -1.4450 0.9908 0.2012 532POPC C21442080 2.360 8.944 6.588 0.3047 1.0437 0.0247 532POPC H14R42081 2.419 8.860 6.547 -3.4730 -1.8050 -0.1422 532POPC H14S42082 2.273 8.897 6.638 1.2471 -0.5294 0.2343 532POPC C21542083 2.448 9.012 6.693 0.0866 0.3096 -0.2908 532POPC H15R42084 2.393 9.104 6.722 -0.2412 -0.2709 1.0348 532POPC H15S42085 2.544 9.047 6.649 1.5235 0.3403 2.6003 532POPC C21642086 2.467 8.935 6.820 -0.1687 0.0265 -0.2691 532POPC H16R42087 2.534 8.847 6.810 1.0171 0.7284 1.0116 532POPC H16S42088 2.372 8.891 6.858 0.3933 -0.8038 0.2067 532POPC C21742089 2.527 9.012 6.929 0.4993 -0.3503 0.1194 532POPC H17R42090 2.498 9.119 6.929 2.7511 0.4119 -3.5789 532POPC H17S42091 2.637 9.000 6.921 0.3552 -0.7906 -1.6477 532POPC C21842092 2.485 8.953 7.066 0.0404 0.1107 -0.2941 532POPC H18R42093 2.510 8.845 7.062 -0.8907 -0.1356 0.1952 532POPC H18S42094 2.382 8.981 7.097 0.1526 1.0462 -0.7274 532POPC H18T42095 2.538 9.013 7.143 -0.7477 1.5810 -0.8478 532POPC C3342096 1.794 10.133 5.768 -0.1982 0.0140 -0.2012 532POPC H3X42097 1.902 10.154 5.751 0.1360 -1.4472 -0.0531 532POPC H3Y42098 1.792 10.071 5.860 -1.3594 -0.6240 -0.6437 532POPC C3442099 1.727 10.262 5.801 0.4076 -0.1954 0.7250 532POPC H4X42100 1.730 10.322 5.708 -1.4773 -1.4957 -0.2471 532POPC H4Y42101 1.784 10.314 5.881 1.1285 -1.8134 1.3097 532POPC C3542102 1.592 10.250 5.850 -0.0455 -0.1922 0.0145 532POPC H5X42103 1.535 10.188 5.777 1.3368 -1.8437 0.2855 532POPC H5Y42104 1.559 10.355 5.837 1.7936 0.2327 -1.7582 532POPC C3642105 1.577 10.209 5.992 0.4759 -0.0408 -0.1939 532POPC H6X42106 1.646 10.264 6.059 -0.8241 -1.1360 2.1576 532POPC H6Y42107 1.613 10.105 6.001 -1.6941 -0.7454 1.2645 532POPC C3742108 1.434 10.219 6.047 -0.2924 -0.4280 -0.2517 532POPC H7X42109 1.363 10.160 5.985 1.3579 -1.7995 -0.8846 532POPC H7Y42110 1.401 10.325 6.038 0.9183 -0.1795 -2.3409 532POPC C3842111 1.432 10.179 6.200 0.8197 -0.2747 0.1008 532POPC H8X42112 1.498 10.242 6.263 -0.2201 -0.8150 1.7994 532POPC H8Y42113 1.466 10.073 6.195 -0.4290 -0.6221 -2.2205 532POPC C3942114 1.293 10.176 6.260 0.9846 -0.5701 0.5948 532POPC H9X42115 1.231 10.102 6.204 0.3110 0.6184 -0.2731 532POPC H9Y42116 1.258 10.280 6.245 3.0890 0.1923 0.6162 532POPC C31042117 1.297 10.137 6.404 0.1925 -0.6435 -0.0229 532POPC H10X42118 1.344 10.224 6.455 -0.7633 0.4194 -0.8877 532POPC H10Y42119 1.365 10.054 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723POPC H13X67721 10.227 1.597 7.073 0.4551 -1.4456 -2.7581 723POPC H13Y67722 10.074 1.502 7.099 0.4143 -0.9857 -1.1414 723POPC C31467723 10.061 1.723 7.120 0.7043 0.0945 0.6613 723POPC H14X67724 10.094 1.809 7.058 -1.2372 -0.8630 -1.8766 723POPC H14Y67725 10.103 1.744 7.221 -0.5658 -1.1990 1.5018 723POPC C31567726 9.903 1.723 7.137 0.8328 -0.1575 0.5454 723POPC H15X67727 9.874 1.646 7.213 0.4270 0.0122 0.5645 723POPC H15Y67728 9.855 1.702 7.039 0.2137 2.0139 0.3419 723POPC C31667729 9.849 1.857 7.190 0.1780 0.2770 0.2580 723POPC H16X67730 9.740 1.841 7.195 0.3105 -0.5770 0.6114 723POPC H16Y67731 9.883 1.947 7.135 -2.5163 0.8600 -0.5916 723POPC H16Z67732 9.880 1.866 7.296 -1.5295 1.4455 0.6894 724POPC N67733 11.496 0.779 5.102 -0.2488 0.6124 -0.0263 724POPC C1267734 11.544 0.863 5.214 -0.7992 -0.9923 -0.1016 724POPC H12A67735 11.493 0.839 5.305 -2.5644 -1.9218 -1.2855 724POPC H12B67736 11.512 0.965 5.196 -1.6159 -0.8147 2.1330 724POPC C1367737 11.352 0.782 5.100 0.1531 0.0786 0.9573 724POPC H13A67738 11.314 0.882 5.084 -1.0829 -0.5855 -0.6256 724POPC H13B67739 11.316 0.740 5.007 -2.5577 2.4850 0.7823 724POPC H13C67740 11.306 0.736 5.186 -2.9813 0.4936 -0.3472 724POPC C1467741 11.552 0.820 4.970 -0.1894 -0.4581 -0.1352 724POPC H14A67742 11.532 0.925 4.953 -0.7688 -0.5777 -0.2010 724POPC H14B67743 11.657 0.799 4.986 0.1596 1.7937 1.0184 724POPC H14C67744 11.520 0.760 4.887 -2.5348 1.5109 -0.7720 724POPC C1567745 11.545 0.634 5.124 -0.6281 -0.0532 0.2100 724POPC H15A67746 11.647 0.636 5.159 -0.2192 0.8677 -1.0061 724POPC H15B67747 11.543 0.587 5.027 1.2786 0.1441 0.0387 724POPC H15C67748 11.482 0.576 5.191 -1.8336 1.6958 0.6583 724POPC C1167749 11.695 0.852 5.244 0.3062 0.1346 -0.2429 724POPC H11A67750 11.731 0.752 5.278 0.2320 0.5139 1.0164 724POPC H11B67751 11.694 0.900 5.344 -0.6961 -1.8377 0.7469 724POPC P67752 11.797 1.065 5.143 -0.5265 0.6789 0.0897 724POPC O1367753 11.658 1.122 5.113 0.1173 -0.5908 0.0917 724POPC O1467754 11.905 1.097 5.047 0.3943 -0.1269 -0.1011 724POPC O1267755 11.792 0.903 5.144 0.2485 -0.0096 0.1862 724POPC O1167756 11.850 1.099 5.289 0.0713 -0.4174 -0.0881 724POPC C167757 11.980 1.038 5.326 0.5284 0.4362 -0.8341 724POPC HA67758 12.060 1.074 5.258 -0.3438 -0.5164 -2.4551 724POPC HB67759 11.982 0.927 5.318 -0.3346 0.1681 1.8277 724POPC C267760 12.024 1.058 5.475 0.1847 -0.1069 0.6865 724POPC HS67761 12.110 0.994 5.506 -0.6563 -1.6453 -0.0222 724POPC O2167762 11.909 1.040 5.557 0.1646 -0.4705 -0.1501 724POPC C2167763 11.903 0.920 5.616 0.1580 0.0352 -0.2363 724POPC O2267764 11.945 0.819 5.561 -0.3217 -1.1120 0.5252 724POPC C2267765 11.829 0.931 5.741 -1.1005 -0.6235 -0.4096 724POPC H2R67766 11.744 1.003 5.737 -0.1400 0.4752 -1.8262 724POPC H2S67767 11.899 0.978 5.813 -1.0075 -1.1379 -0.1598 724POPC C367768 12.085 1.202 5.483 -0.2651 0.1011 0.2855 724POPC HX67769 12.025 1.273 5.422 -0.3490 0.7574 1.1152 724POPC HY67770 12.177 1.202 5.422 -1.4437 3.3074 -1.7815 724POPC O3167771 12.119 1.233 5.620 -0.8982 -0.9403 0.0872 724POPC C3167772 12.027 1.314 5.673 -0.0391 0.4380 -0.5371 724POPC O3267773 11.927 1.359 5.619 0.3623 0.2969 -0.4728 724POPC C3267774 12.086 1.363 5.804 0.3114 0.0112 -0.3085 724POPC H2X67775 12.041 1.464 5.819 -1.8950 -0.7824 -1.1342 724POPC H2Y67776 12.194 1.378 5.784 0.4111 -1.8951 -1.3811 724POPC C2367777 11.789 0.794 5.793 -0.2426 -0.5043 -0.2358 724POPC H3R67778 11.879 0.731 5.808 -0.4472 -0.7608 -0.0559 724POPC H3S67779 11.723 0.739 5.721 0.0246 0.8274 -1.5428 724POPC C2467780 11.718 0.802 5.932 -0.6398 -0.1955 0.0568 724POPC H4R67781 11.624 0.862 5.928 -0.1515 0.6416 0.8059 724POPC H4S67782 11.785 0.857 6.001 -0.2907 0.9933 -1.2003 724POPC C2567783 11.671 0.664 6.001 0.0173 0.4036 0.9079 724POPC H5R67784 11.751 0.593 5.969 -1.6239 -0.5665 -1.2649 724POPC H5S67785 11.580 0.628 5.948 0.5894 -1.7014 1.2474 724POPC C2667786 11.651 0.664 6.154 -0.1872 -0.7717 0.0430 724POPC H6R67787 11.745 0.693 6.207 -0.6828 0.0757 0.4865 724POPC H6S67788 11.626 0.559 6.180 0.3152 -0.7693 0.5733 724POPC C2767789 11.541 0.772 6.207 -0.2624 -0.2821 0.5606 724POPC H7R67790 11.460 0.783 6.131 -1.9058 -0.4702 2.2246 724POPC H7S67791 11.599 0.865 6.226 -1.3964 0.2534 1.4679 724POPC C2867792 11.468 0.731 6.339 -0.6041 0.4124 -0.1178 724POPC H8R67793 11.424 0.633 6.311 -2.9276 1.2870 0.3066 724POPC H8S67794 11.380 0.798 6.345 -1.0287 -0.1018 -0.4918 724POPC C2967795 11.547 0.724 6.466 0.8211 -0.7134 -0.0092 724POPC H9167796 11.618 0.640 6.465 -0.9127 -2.3792 3.2688 724POPC C21067797 11.533 0.809 6.568 0.0927 -0.0453 0.2356 724POPC H10167798 11.587 0.791 6.662 0.3566 1.4258 0.3818 724POPC C21167799 11.435 0.922 6.578 0.0190 0.5316 -1.1205 724POPC H11R67800 11.424 0.952 6.684 -2.4214 0.7951 -1.3997 724POPC H11S67801 11.332 0.907 6.539 -0.0476 -0.3761 -0.6333 724POPC C21267802 11.493 1.047 6.500 0.1295 -0.4923 0.9860 724POPC H12R67803 11.408 1.115 6.482 1.5751 1.3621 0.8535 724POPC H12S67804 11.532 1.020 6.399 -0.0519 -0.0285 0.7919 724POPC C21367805 11.597 1.133 6.574 -0.1807 0.6160 0.0550 724POPC H13R67806 11.650 1.179 6.487 0.2795 -0.3061 -0.1667 724POPC H13S67807 11.666 1.058 6.618 -2.2804 -0.8944 0.8866 724POPC C21467808 11.541 1.231 6.671 -0.0181 -0.5443 -0.1000 724POPC H14R67809 11.495 1.164 6.747 3.7460 -3.6818 -0.2665 724POPC H14S67810 11.464 1.294 6.622 0.3399 1.6371 1.9572 724POPC C21567811 11.639 1.334 6.724 -0.4825 -0.4278 -0.8025 724POPC H15R67812 11.665 1.404 6.642 1.5079 -0.2859 -0.0972 724POPC H15S67813 11.735 1.280 6.741 -0.1298 0.2783 -0.5254 724POPC C21667814 11.601 1.409 6.854 -0.6210 0.4474 -0.1705 724POPC H16R67815 11.607 1.337 6.939 -0.8006 0.2006 -0.3638 724POPC H16S67816 11.493 1.435 6.851 -0.4337 1.2814 -0.0114 724POPC C21767817 11.692 1.534 6.881 -0.2062 0.5252 -0.0260 724POPC H17R67818 11.655 1.633 6.847 -1.5100 -0.0724 -0.3808 724POPC H17S67819 11.786 1.525 6.822 0.7022 -2.3557 1.6339 724POPC C21867820 11.726 1.548 7.030 0.0078 0.3502 -0.1585 724POPC H18R67821 11.648 1.595 7.095 -1.9027 1.7138 -3.1809 724POPC H18S67822 11.822 1.602 7.039 0.1536 -0.0754 0.8803 724POPC H18T67823 11.744 1.443 7.061 -3.8363 -0.8098 -1.1811 724POPC C3367824 12.036 1.273 5.924 0.3351 -0.4116 0.9148 724POPC H3X67825 12.089 1.308 6.015 -1.2944 -1.5925 2.3831 724POPC H3Y67826 12.067 1.171 5.894 1.3266 -0.2373 1.3177 724POPC C3467827 11.888 1.284 5.945 -0.9179 0.2388 0.0039 724POPC H4X67828 11.820 1.265 5.860 -2.2878 -0.5330 1.2251 724POPC H4Y67829 11.861 1.382 5.990 -0.8261 0.4014 -0.2946 724POPC C3567830 11.842 1.181 6.061 0.3252 -0.7502 0.2293 724POPC H5X67831 11.902 1.216 6.147 2.0007 -0.0450 -1.1639 724POPC H5Y67832 11.864 1.078 6.025 1.8683 -0.7876 1.2032 724POPC C3667833 11.691 1.184 6.096 -0.2654 0.9544 0.0631 724POPC H6X67834 11.662 1.093 6.152 1.6390 0.5739 0.5107 724POPC H6Y67835 11.646 1.179 5.994 2.1321 1.3726 -1.1039 724POPC C3767836 11.654 1.313 6.164 -0.1958 0.7025 1.0700 724POPC H7X67837 11.672 1.388 6.084 1.0656 -0.5497 0.1282 724POPC H7Y67838 11.723 1.351 6.242 1.8460 1.0957 -0.8127 724POPC C3867839 11.510 1.333 6.203 0.1728 0.4710 0.0432 724POPC H8X67840 11.471 1.280 6.292 0.0008 0.6519 0.0764 724POPC H8Y67841 11.451 1.293 6.117 1.0657 1.3824 -1.0152 724POPC C3967842 11.460 1.478 6.232 0.1183 0.3048 0.3576 724POPC H9X67843 11.363 1.484 6.179 0.6002 -2.6320 -1.0731 724POPC H9Y67844 11.531 1.546 6.180 -1.7406 -1.1579 -4.6740 724POPC C31067845 11.450 1.502 6.381 0.3572 -0.1006 -0.7794 724POPC H10X67846 11.546 1.484 6.433 -1.0970 -2.5601 1.2736 724POPC H10Y67847 11.383 1.425 6.423 -1.0167 1.1989 -0.4819 724POPC C31167848 11.397 1.640 6.435 0.0739 0.1625 -0.3698 724POPC H11X67849 11.455 1.724 6.393 -1.4181 1.7292 0.5776 724POPC H11Y67850 11.418 1.628 6.544 1.2251 1.5168 -0.4204 724POPC C31267851 11.250 1.656 6.404 -0.2334 0.2161 0.1110 724POPC H12X67852 11.189 1.571 6.443 -0.8846 0.3978 -0.5075 724POPC H12Y67853 11.240 1.649 6.294 1.8024 0.3985 -0.1207 724POPC C31367854 11.202 1.787 6.459 0.8531 -0.2295 0.4400 724POPC H13X67855 11.262 1.870 6.416 0.4579 -0.7881 -1.2959 724POPC H13Y67856 11.203 1.790 6.570 1.5664 0.6655 0.4123 724POPC C31467857 11.066 1.826 6.397 -0.1222 -0.0810 0.7093 724POPC H14X67858 10.995 1.743 6.415 0.0357 -0.0145 1.7180 724POPC H14Y67859 11.069 1.832 6.286 1.6409 2.4575 0.8089 724POPC C31567860 11.014 1.956 6.441 -0.0772 0.2638 0.1226 724POPC H15X67861 11.093 2.030 6.418 1.6378 -1.2245 0.9204 724POPC H15Y67862 11.009 1.957 6.552 -2.2684 2.2193 0.0667 724POPC C31667863 10.876 1.999 6.382 -0.2527 0.5725 -0.1949 724POPC H16X67864 10.789 1.933 6.406 0.1987 -1.0947 -2.6905 724POPC H16Y67865 10.886 1.997 6.271 -1.3179 -1.4164 -0.3085 724POPC H16Z67866 10.848 2.101 6.415 -1.3946 1.1489 -2.6823 725SOD SOD67867 11.580 7.959 4.216 0.3624 -0.3682 -0.0717 726SOD SOD67868 6.759 9.460 3.134 0.1749 -0.1628 0.2385 727SOD SOD67869 10.335 9.417 4.000 0.1890 0.2377 -0.0264 728SOD SOD67870 6.885 11.469 1.400 -0.1842 0.2858 -0.4061 729SOD SOD67871 0.280 9.670 9.802 -0.4899 0.3323 -0.0822 730SOD SOD67872 9.585 7.506 5.001 0.2988 -0.1266 -0.0737 731SOD SOD67873 12.237 9.658 12.280 0.3503 -0.2467 -0.1543 732SOD SOD67874 11.896 4.767 1.363 -0.1531 0.1713 -0.4231 733SOD SOD67875 11.743 5.378 0.643 0.3592 -0.2587 -0.3246 734SOD SOD67876 11.617 2.819 2.598 0.1976 -0.3058 -0.1672 735SOD SOD67877 0.492 1.742 1.603 -0.5076 -0.2250 0.1738 736SOD SOD67878 7.886 8.775 10.799 -0.5784 0.6156 0.5032 737SOD SOD67879 10.569 1.212 1.850 0.6379 0.0345 -0.1100 738SOD SOD67880 11.348 11.503 0.811 -0.1681 -0.5034 0.1850 739SOD SOD67881 7.275 5.969 11.524 0.1084 -0.3428 -0.1331 740SOD SOD67882 4.766 1.271 13.108 0.0688 0.5838 0.2059 741SOD SOD67883 1.294 4.617 8.555 -0.7594 0.1473 -0.1772 742SOD SOD67884 4.641 7.286 0.936 0.3368 -0.0726 0.2738 743SOD SOD67885 1.959 0.010 0.987 0.4282 0.2151 -0.5105 744SOD SOD67886 3.566 5.789 12.846 -0.3971 0.0599 0.2142 745SOD SOD67887 11.750 0.025 10.865 0.3232 -0.7830 0.4082 746SOD SOD67888 7.411 9.704 13.601 0.5336 -0.2228 0.3317 747SOD SOD67889 6.914 8.593 0.350 0.2642 -0.4536 0.1454 748SOD SOD67890 10.266 7.351 13.512 -0.3437 0.0768 -0.5360 749SOD SOD67891 8.600 2.612 4.884 -0.0702 0.2965 -0.4402 750SOD SOD67892 2.121 7.568 11.820 0.3192 0.5005 -0.1617 751SOD SOD67893 1.787 10.977 1.907 0.3528 -0.4229 0.9095 752SOD SOD67894 0.953 8.682 3.164 -0.2631 0.6099 -0.1686 753SOD SOD67895 7.796 11.157 10.664 -0.0647 -0.1381 0.1496 754SOD SOD67896 11.467 7.223 13.098 0.0326 0.2668 0.2402 755SOD SOD67897 5.579 7.148 4.408 -0.2883 -0.1478 -0.3428 756SOD SOD67898 1.175 11.847 4.312 0.2353 0.5845 0.0084 757SOD SOD67899 8.160 7.315 12.547 0.4567 -0.1431 0.3901 758SOD SOD67900 2.507 10.389 3.765 -0.4389 -0.3291 0.2908 759SOD SOD67901 4.897 10.154 1.055 0.0234 -0.0603 -0.1041 760SOD SOD67902 0.609 5.675 4.976 0.6212 -0.4222 0.3142 761SOD SOD67903 6.113 7.631 0.605 -0.5514 0.5093 0.3406 762SOD SOD67904 6.199 10.124 10.960 -0.1656 0.0499 -0.1955 763SOD SOD67905 7.165 8.437 3.800 -0.1617 0.0496 -0.1781 764SOD SOD67906 11.372 5.791 4.222 0.5778 -0.4095 -0.6999 765SOD SOD67907 5.754 1.440 1.082 0.0520 0.6335 0.0631 766SOD SOD67908 7.193 2.924 2.066 0.0724 -0.1317 -0.1986 767SOD SOD67909 6.180 4.062 1.467 0.2064 -0.3230 -0.1292 768SOD SOD67910 0.178 7.501 8.658 -0.2207 -0.3651 0.1061 769SOD SOD67911 9.813 4.626 4.619 -0.4749 -0.5529 -0.3189 770SOD SOD67912 6.386 4.104 12.867 -0.2205 -0.0732 0.2422 771SOD SOD67913 9.754 2.933 12.048 0.1346 0.1190 -0.4093 772SOD SOD67914 12.254 8.690 13.594 0.1911 -0.1704 -0.1376 773SOD SOD67915 4.241 9.497 9.325 0.5694 -0.1474 -0.2054 774SOD SOD67916 0.225 0.404 0.328 0.0594 0.6517 -0.3553 775SOD SOD67917 0.956 11.914 9.529 0.6123 -0.0921 0.1635 776SOD SOD67918 9.769 9.259 3.764 0.1948 0.3770 -0.2236 777SOD SOD67919 3.608 0.639 3.611 -0.1926 -0.3843 -0.1666 778SOD SOD67920 12.189 11.273 2.211 0.1389 -0.2336 0.0399 779SOD SOD67921 1.196 9.576 3.647 -0.2853 -0.1174 -0.2744 780SOD SOD67922 1.592 3.397 5.182 -0.0862 -0.0047 0.2571 781SOD SOD67923 9.917 5.169 13.965 -0.6520 -0.3217 0.0138 782SOD SOD67924 0.595 10.122 4.839 -0.4117 -0.1986 0.0803 783SOD SOD67925 0.129 2.765 13.833 0.1586 0.0620 0.1070 784SOD SOD67926 0.749 5.464 13.275 -0.2139 -0.0178 -0.5720 785SOD SOD67927 10.925 8.966 8.754 0.7626 0.0344 -0.0795 786SOD SOD67928 11.601 11.848 13.328 -0.1346 -0.6068 -0.3519 787SOD SOD67929 6.246 0.349 1.118 0.3011 0.0706 0.1091 788SOD SOD67930 3.970 8.646 14.078 0.0424 0.3025 0.9954 789SOD SOD67931 10.368 7.118 5.465 -0.2581 -0.5429 -0.1923 790SOD SOD67932 11.647 3.740 3.701 -0.3196 0.4760 -0.5332 791SOD SOD67933 1.376 1.526 11.330 0.1301 0.5788 -0.7217 792SOD SOD67934 0.342 9.627 12.932 0.0053 0.1249 -0.6975 793SOD SOD67935 4.667 3.556 2.842 0.1805 0.3239 0.1568 794SOD SOD67936 0.408 4.275 10.374 0.3561 -0.1165 -0.1609 795SOD SOD67937 4.504 10.874 10.276 -0.1977 -0.1850 -0.1764 796SOD SOD67938 7.267 10.243 12.782 -0.1104 -0.0870 0.3854 797SOD SOD67939 4.750 9.782 4.644 -0.3483 -0.3742 0.0140 798SOD SOD67940 7.505 11.899 13.677 0.6791 -0.2379 0.3739 799SOD SOD67941 1.097 4.671 4.440 0.1208 0.6376 0.5016 800SOD SOD67942 11.373 6.388 10.230 -0.5630 0.0921 0.4543 801SOD SOD67943 8.216 4.154 3.262 -0.4280 0.5009 0.4209 802SOD SOD67944 10.625 1.324 12.480 0.4685 0.3242 -0.0656 803SOD SOD67945 9.465 10.425 5.343 -0.2021 -0.2323 -0.3650 804SOD SOD67946 1.675 3.625 14.077 -0.2548 -0.1538 -0.2531 805SOD SOD67947 11.407 11.925 11.318 -0.1901 0.0316 -0.2443 806SOD SOD67948 2.762 11.202 4.062 -0.3021 0.2538 -0.3288 807SOD SOD67949 3.282 9.476 2.663 0.0559 -0.0931 0.1946 808SOD SOD67950 7.543 0.115 3.288 0.2892 0.0064 -0.0181 809SOD SOD67951 11.502 10.068 1.434 0.0692 -0.1597 -0.1794 810SOD SOD67952 8.715 0.580 8.817 0.2276 -0.3101 -0.3742 811SOD SOD67953 11.710 2.780 11.595 0.1044 0.0330 -0.2850 812SOD SOD67954 1.417 0.811 5.591 -0.0361 0.3816 0.1733 813SOD SOD67955 7.975 10.681 3.249 -0.3482 0.2487 0.7199 814SOD SOD67956 11.315 5.082 0.204 -0.6516 0.4017 0.6128 815SOD SOD67957 11.265 11.887 14.021 -0.1372 0.2855 0.2030 816SOD SOD67958 8.550 1.352 2.175 0.2498 -0.1084 -0.1226 817SOD SOD67959 2.253 2.955 0.339 -0.4351 0.1618 -0.4312 818SOD SOD67960 10.720 1.785 3.448 0.5620 0.4990 -0.3893 819SOD SOD67961 5.955 11.789 12.786 -0.2688 0.0734 0.5327 820SOD SOD67962 5.935 1.198 8.849 -0.2270 0.0796 -0.5231 821SOD SOD67963 1.247 9.650 1.653 0.1795 -0.6873 0.4494 822SOD SOD67964 5.208 7.338 12.770 0.3265 -0.1113 -0.5108 823SOD SOD67965 7.894 1.502 0.372 0.0818 -0.2483 0.1076 824SOD SOD67966 8.372 5.030 14.026 0.0921 0.8074 0.1449 825SOD SOD67967 7.039 0.059 1.992 -0.0937 0.2975 -0.0049 826SOD SOD67968 0.690 9.584 2.277 -0.0175 -0.0110 0.0218 827SOD SOD67969 11.669 6.214 0.001 -0.1539 -0.0845 0.2632 828SOD SOD67970 9.257 2.614 1.531 -0.5037 0.1644 -0.4383 829SOD SOD67971 1.696 8.172 1.566 0.4611 -0.3968 0.3375 830SOD SOD67972 6.300 12.188 0.481 -0.1930 -0.0295 0.2766 831SOD SOD67973 4.598 8.608 0.152 -0.0299 0.0820 -0.2825 832SOD SOD67974 9.695 2.153 0.303 -0.0380 0.1026 -0.6247 833SOD SOD67975 3.068 9.569 13.438 -0.4251 -0.2781 0.1441 834SOD SOD67976 2.702 3.690 1.174 -0.6563 -0.2017 -0.6989 835SOD SOD67977 7.860 3.486 3.068 0.0661 0.0945 0.2195 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0.3145 0.0216 993CLA CLA68135 6.520 10.203 12.015 -0.0490 0.4452 0.1512 994CLA CLA68136 10.008 8.325 10.284 -0.1714 0.1452 -0.5489 995CLA CLA68137 11.390 1.690 3.434 0.1494 0.0927 -0.5819 996CLA CLA68138 6.988 0.810 13.788 -0.1788 -0.1996 0.1674 997CLA CLA68139 7.701 5.241 10.002 0.0585 -0.3552 0.0632 998CLA CLA68140 8.718 11.293 10.463 0.3434 -0.0587 -0.5982 999CLA CLA68141 7.360 0.033 1.274 0.0568 0.1691 0.0079 1000CLA CLA68142 2.186 4.989 10.390 0.2510 0.0835 0.0952 1001CLA CLA68143 0.028 11.573 0.543 0.2659 -0.1234 -0.1076 1002CLA CLA68144 8.787 5.369 13.794 0.6341 -0.1921 -0.3043 1003CLA CLA68145 9.273 9.274 9.503 0.2084 -0.4301 0.1923 1004CLA CLA68146 2.201 2.700 10.138 0.0592 0.1487 0.1407 1005CLA CLA68147 5.539 1.956 2.320 -0.3703 0.2387 -0.0143 1006CLA CLA68148 0.157 10.800 12.471 -0.0917 0.0488 -0.7976 1007CLA CLA68149 10.413 6.039 2.534 0.2464 -0.4291 -0.4031 1008CLA CLA68150 11.002 0.928 12.094 -0.2849 -0.0485 -0.2206 1009CLA CLA68151 5.004 10.594 2.195 0.6200 0.0749 -0.1941 1010CLA CLA68152 4.284 5.676 10.624 0.2396 -0.2731 -0.3800 1011CLA CLA68153 0.835 4.609 10.411 0.1523 0.1632 -0.1632 1012CLA CLA68154 0.845 5.707 10.489 0.0280 -0.0502 -0.2731 1013CLA CLA68155 0.063 2.188 2.116 -0.1508 -0.0203 0.3151 1014CLA CLA68156 11.095 4.049 0.486 -0.2257 -0.0713 -0.1926 1015CLA CLA68157 4.795 8.448 1.953 -0.0586 -0.3032 -0.1396 1016CLA CLA68158 10.966 11.974 0.523 0.1682 0.2458 -0.3680 1017CLA CLA68159 5.553 8.211 3.470 0.2313 0.1080 0.3995 1018CLA CLA68160 9.866 3.938 10.551 0.0255 -0.4579 -0.2687 1019TIP3 OH268161 1.001 0.369 13.233 -0.4648 0.7803 0.0591 1019TIP3 H168162 0.935 0.418 13.184 -1.3847 -1.5887 -1.2824 1019TIP3 H268163 0.951 0.298 13.274 0.9637 0.1964 0.8436 1020TIP3 OH268164 0.528 5.023 10.550 -0.3957 0.2767 0.3737 1020TIP3 H168165 0.460 5.041 10.615 0.7618 0.7073 1.4876 1020TIP3 H268166 0.540 4.928 10.554 -2.4654 -0.1285 -1.4296 1021TIP3 OH268167 0.709 6.280 4.492 -0.2205 -0.0235 -0.5489 1021TIP3 H168168 0.728 6.187 4.483 0.9473 0.1234 0.1986 1021TIP3 H268169 0.748 6.320 4.414 0.0930 -0.0658 -0.4177 1022TIP3 OH268170 3.004 11.357 13.505 0.1962 0.4004 0.0402 1022TIP3 H168171 2.936 11.418 13.476 0.2989 0.8263 0.6725 1022TIP3 H268172 3.080 11.412 13.523 0.1847 0.1391 0.9450 1023TIP3 OH268173 11.123 0.790 13.463 0.2746 0.2358 -0.1392 1023TIP3 H168174 11.199 0.824 13.510 -0.7440 -0.9250 2.5661 1023TIP3 H268175 11.127 0.696 13.476 -0.8394 0.0082 -1.2543 1024TIP3 OH268176 0.134 5.099 0.248 -0.1144 0.2244 -0.0804 1024TIP3 H168177 0.075 5.080 0.175 -0.2447 -1.8684 0.5036 1024TIP3 H268178 0.090 5.169 0.296 -1.7372 -0.6831 -0.1542 1025TIP3 OH268179 0.032 8.250 0.017 0.7808 -1.0688 0.3775 1025TIP3 H168180 0.007 8.248 14.158 1.9761 -2.8483 0.0409 1025TIP3 H268181 12.217 8.287 0.062 1.2096 2.5849 -1.5600 1026TIP3 OH268182 0.697 8.059 2.646 -0.5174 0.0829 0.0725 1026TIP3 H168183 0.777 8.073 2.697 -1.1058 0.4975 0.9010 1026TIP3 H268184 0.704 8.122 2.574 0.0855 -0.1607 -0.0871 1027TIP3 OH268185 9.147 6.961 0.883 -0.6204 0.2020 0.7879 1027TIP3 H168186 9.196 6.916 0.952 0.4365 -0.9933 -0.6781 1027TIP3 H268187 9.165 7.054 0.897 -2.1707 0.2257 3.3748 1028TIP3 OH268188 11.073 9.600 0.452 -0.1408 0.3183 -0.1034 1028TIP3 H168189 11.049 9.508 0.448 -3.0116 0.9548 0.3028 1028TIP3 H268190 11.093 9.616 0.544 1.8325 -0.1828 -0.4166 1029TIP3 OH268191 11.078 8.676 11.929 0.7458 -0.3813 0.6052 1029TIP3 H168192 11.079 8.594 11.880 0.3291 -1.7428 2.7243 1029TIP3 H268193 11.162 8.678 11.974 1.2238 0.9663 -0.2827 1030TIP3 OH268194 2.916 8.103 0.652 0.3527 0.1904 0.2825 1030TIP3 H168195 2.949 8.084 0.565 -0.2437 -3.1791 0.6555 1030TIP3 H268196 2.988 8.082 0.711 0.0737 0.4223 0.7191 1031TIP3 OH268197 4.837 6.110 4.337 0.1406 0.1029 -0.9079 1031TIP3 H168198 4.826 6.042 4.271 0.8899 0.3310 -1.2815 1031TIP3 H268199 4.904 6.169 4.300 2.7338 -1.2909 1.2422 1032TIP3 OH268200 9.201 3.258 4.263 -0.1074 0.0428 0.1359 1032TIP3 H168201 9.118 3.306 4.270 -0.9308 -1.1417 -0.9851 1032TIP3 H268202 9.249 3.302 4.193 -0.6217 -0.4043 -0.5109 1033TIP3 OH268203 3.174 3.870 2.997 -0.3924 0.0578 -0.5070 1033TIP3 H168204 3.086 3.905 2.987 0.3957 2.3475 0.0841 1033TIP3 H268205 3.209 3.869 2.908 0.1586 2.5902 -0.3983 1034TIP3 OH268206 10.973 2.018 9.047 0.3639 -0.2167 -0.0054 1034TIP3 H168207 10.937 1.930 9.052 -0.4564 -0.1165 -2.7573 1034TIP3 H268208 11.001 2.028 8.956 0.7759 2.2538 0.3158 1035TIP3 OH268209 10.212 12.107 12.201 -0.3076 0.3518 0.3279 1035TIP3 H168210 10.186 12.193 12.234 0.1917 0.9865 -0.8687 1035TIP3 H268211 10.138 12.050 12.221 -1.2628 1.3893 -0.1438 1036TIP3 OH268212 0.139 9.421 14.122 -0.0976 0.2094 0.1996 1036TIP3 H168213 0.186 9.464 14.051 -1.5452 -0.8747 -1.5098 1036TIP3 H268214 0.069 9.372 14.078 -1.5424 0.1144 2.4406 1037TIP3 OH268215 6.338 9.535 10.309 -0.0320 -0.2108 0.1657 1037TIP3 H168216 6.377 9.618 10.283 1.9411 -1.5809 -1.5980 1037TIP3 H268217 6.394 9.503 10.380 -1.1013 0.1656 1.2122 1038TIP3 OH268218 6.911 9.485 11.044 -0.2792 -0.9311 0.0730 1038TIP3 H168219 6.988 9.530 11.077 1.1112 -2.5520 -0.8134 1038TIP3 H268220 6.916 9.397 11.080 -0.0203 -2.0010 -2.3326 1039TIP3 OH268221 11.525 7.974 9.831 -0.0600 -0.3722 -0.8824 1039TIP3 H168222 11.515 7.899 9.890 -0.8907 -1.0719 -1.8961 1039TIP3 H268223 11.453 8.033 9.855 0.8895 0.3803 0.2620 1040TIP3 OH268224 11.624 11.233 12.300 0.2857 0.4839 0.1299 1040TIP3 H168225 11.654 11.305 12.245 0.4804 -0.8174 -1.5393 1040TIP3 H268226 11.696 11.169 12.296 -1.2708 -1.2703 -1.2432 1041TIP3 OH268227 11.058 6.540 9.067 -0.0179 -0.0683 0.0425 1041TIP3 H168228 11.061 6.633 9.044 0.0255 0.4947 2.1315 1041TIP3 H268229 11.148 6.510 9.053 0.2659 0.5256 0.5391 1042TIP3 OH268230 0.042 2.292 4.090 0.2630 -0.7091 -0.4250 1042TIP3 H168231 12.210 2.274 4.101 -0.1212 0.9397 -0.7413 1042TIP3 H268232 0.063 2.262 4.002 -0.1581 -0.3569 -0.6454 1043TIP3 OH268233 11.611 6.519 5.841 0.2596 0.1828 0.1235 1043TIP3 H168234 11.584 6.434 5.875 0.6466 -0.3295 -0.8196 1043TIP3 H268235 11.539 6.578 5.864 1.1675 0.2668 3.2456 1044TIP3 OH268236 10.056 6.229 1.634 -0.3904 0.4013 0.1027 1044TIP3 H168237 10.010 6.148 1.658 -1.1017 0.6759 -0.2991 1044TIP3 H268238 10.145 6.216 1.666 -0.6950 -0.2226 0.7386 1045TIP3 OH268239 11.800 8.228 5.244 0.0040 0.5992 0.3431 1045TIP3 H168240 11.780 8.320 5.226 0.4339 0.4261 -1.1686 1045TIP3 H268241 11.734 8.201 5.306 -1.5101 1.3322 -0.8796 1046TIP3 OH268242 5.525 9.424 9.352 -0.0834 0.5927 -0.0019 1046TIP3 H168243 5.614 9.393 9.334 0.5900 2.1053 0.4703 1046TIP3 H268244 5.538 9.514 9.384 -1.7718 0.7462 0.3321 1047TIP3 OH268245 10.676 4.456 12.661 -0.2590 -0.2624 0.1146 1047TIP3 H168246 10.582 4.438 12.661 -0.7555 1.9632 -1.2860 1047TIP3 H268247 10.700 4.454 12.754 -1.4091 -2.0057 0.4164 1048TIP3 OH268248 7.021 6.031 5.511 0.7658 0.0351 -0.3723 1048TIP3 H168249 7.040 6.049 5.603 3.4257 0.0848 -0.8587 1048TIP3 H268250 6.958 5.959 5.513 -0.3118 0.9471 1.4544 1049TIP3 OH268251 11.408 0.776 1.373 -0.6798 0.1077 -0.1740 1049TIP3 H168252 11.441 0.849 1.321 0.7446 2.1005 3.1948 1049TIP3 H268253 11.475 0.709 1.365 -0.9574 -0.0295 -1.6027 1050TIP3 OH268254 0.532 1.268 9.321 -0.8537 -0.4085 0.1032 1050TIP3 H168255 0.588 1.333 9.363 -1.0719 0.6000 -1.0906 1050TIP3 H268256 0.576 1.184 9.335 -0.7971 -0.0992 2.0800 1051TIP3 OH268257 4.923 2.701 1.721 -0.0682 0.6045 -0.4020 1051TIP3 H168258 4.904 2.671 1.810 0.0625 -1.0195 -0.8981 1051TIP3 H268259 4.837 2.705 1.679 -0.3064 2.7537 0.1573 1052TIP3 OH268260 1.673 4.735 13.485 0.3007 -0.4877 0.3860 1052TIP3 H168261 1.583 4.715 13.462 -0.1965 0.4263 1.4348 1052TIP3 H268262 1.721 4.732 13.402 -0.8812 0.0259 -0.3250 1053TIP3 OH268263 12.067 11.072 2.157 -0.3567 -0.5346 -0.2054 1053TIP3 H168264 12.060 10.993 2.211 0.3631 0.0457 0.7601 1053TIP3 H268265 11.984 11.074 2.109 -0.3016 -1.9899 -0.4167 1054TIP3 OH268266 10.284 11.369 0.038 0.4490 -0.4643 -0.1110 1054TIP3 H168267 10.291 11.345 0.131 0.8369 -0.3611 -0.1125 1054TIP3 H268268 10.201 11.330 0.010 -0.1569 0.3141 0.5239 1055TIP3 OH268269 6.570 9.086 0.185 -0.0859 -0.6407 -0.3564 1055TIP3 H168270 6.596 9.120 0.099 -0.1380 1.6786 0.4779 1055TIP3 H268271 6.489 9.038 0.168 -0.2109 -0.0357 -1.5786 1056TIP3 OH268272 7.910 3.478 0.051 -0.0696 -0.0047 0.0721 1056TIP3 H168273 7.871 3.473 0.139 -3.0063 -0.5841 -1.1607 1056TIP3 H268274 7.971 3.551 0.057 0.9673 -0.9564 2.9865 1057TIP3 OH268275 11.019 8.497 12.769 0.5730 0.4569 0.4321 1057TIP3 H168276 11.075 8.430 12.729 -0.5001 0.4130 -1.0311 1057TIP3 H268277 11.080 8.565 12.797 1.6272 -0.8243 1.4056 1058TIP3 OH268278 3.529 0.543 10.565 0.3165 0.1487 -0.4338 1058TIP3 H168279 3.549 0.459 10.606 1.7087 0.6101 -0.1210 1058TIP3 H268280 3.472 0.588 10.627 -2.7485 -1.5842 -1.7691 1059TIP3 OH268281 10.808 11.541 0.237 0.0516 -0.5811 0.3974 1059TIP3 H168282 10.860 11.507 0.310 1.1772 1.1696 0.4897 1059TIP3 H268283 10.756 11.611 0.277 0.0281 -0.1949 -0.2975 1060TIP3 OH268284 5.650 10.266 8.732 0.3435 -0.2855 0.4802 1060TIP3 H168285 5.634 10.192 8.674 -1.5436 -1.5631 2.4564 1060TIP3 H268286 5.568 10.316 8.731 1.2052 1.1964 0.0357 1061TIP3 OH268287 3.989 1.080 14.181 -0.0164 0.0483 -0.7324 1061TIP3 H168288 3.922 1.064 14.115 -1.0774 -0.3596 0.3974 1061TIP3 H268289 3.986 1.003 0.004 0.5349 0.5891 0.0624 1062TIP3 OH268290 8.048 0.347 3.109 -0.4946 -0.0153 -0.1510 1062TIP3 H168291 8.060 0.259 3.073 -1.7962 -0.5787 0.7395 1062TIP3 H268292 7.996 0.334 3.188 0.5238 1.4148 0.7949 1063TIP3 OH268293 10.670 4.818 11.541 -0.0870 -0.0135 -0.3680 1063TIP3 H168294 10.669 4.740 11.596 -3.6334 1.8779 2.7387 1063TIP3 H268295 10.604 4.801 11.474 -1.3520 0.4264 0.7087 1064TIP3 OH268296 0.232 4.067 3.165 -0.4141 -0.2464 0.3143 1064TIP3 H168297 0.184 3.996 3.122 -2.0412 0.9091 0.1392 1064TIP3 H268298 0.251 4.034 3.253 0.4788 -1.5674 -0.3362 1065TIP3 OH268299 0.914 9.531 13.946 -0.2196 -0.2086 0.4151 1065TIP3 H168300 0.845 9.527 13.879 -0.1677 0.1075 0.3370 1065TIP3 H268301 0.886 9.602 14.004 -1.1879 -1.6475 1.7841 1066TIP3 OH268302 5.047 3.866 4.259 -0.0447 -0.2845 0.1224 1066TIP3 H168303 4.967 3.821 4.287 -0.0037 0.0679 0.8559 1066TIP3 H268304 5.100 3.871 4.339 0.5053 -0.1003 -0.2513 1067TIP3 OH268305 4.982 9.979 1.416 -0.8568 0.7601 0.4595 1067TIP3 H168306 5.066 9.982 1.462 0.4063 -1.1232 -1.5425 1067TIP3 H268307 4.975 10.065 1.375 -0.5690 1.3923 1.6780 1068TIP3 OH268308 1.644 0.379 0.714 0.3705 0.3017 -0.8796 1068TIP3 H168309 1.701 0.346 0.645 -0.1877 -0.2319 -1.1040 1068TIP3 H268310 1.570 0.418 0.667 -0.0248 -0.0864 -0.5975 1069TIP3 OH268311 4.777 3.465 3.044 -0.0027 -0.6551 -0.0180 1069TIP3 H168312 4.720 3.390 3.059 0.9504 -1.3472 0.2882 1069TIP3 H268313 4.791 3.502 3.131 0.3521 -0.7513 -0.0319 1070TIP3 OH268314 4.242 8.412 4.616 -0.5507 0.8337 -0.1247 1070TIP3 H168315 4.209 8.440 4.530 0.1091 -2.0992 -1.4613 1070TIP3 H268316 4.308 8.477 4.639 -2.6740 3.2455 -0.4236 1071TIP3 OH268317 4.982 9.363 11.432 -0.6615 -0.0932 -0.6689 1071TIP3 H168318 4.938 9.446 11.451 -1.5629 -1.1836 2.5434 1071TIP3 H268319 4.913 9.307 11.396 -0.9500 -0.5179 0.5055 1072TIP3 OH268320 4.479 1.584 13.124 0.4923 0.9128 -0.5148 1072TIP3 H168321 4.484 1.664 13.175 -1.1638 0.1998 0.8643 1072TIP3 H268322 4.567 1.546 13.129 0.9913 2.0874 -0.2786 1073TIP3 OH268323 11.886 9.013 0.944 -0.1303 0.0495 -0.0937 1073TIP3 H168324 11.980 8.995 0.944 -0.0963 0.0879 1.6326 1073TIP3 H268325 11.845 8.926 0.941 -0.0548 0.0333 -0.8437 1074TIP3 OH268326 8.548 0.366 12.481 0.1213 -0.4382 -0.2255 1074TIP3 H168327 8.585 0.330 12.561 0.8504 0.1822 -0.2699 1074TIP3 H268328 8.533 0.459 12.501 -0.9751 -0.5752 -0.3666 1075TIP3 OH268329 3.057 0.449 1.228 0.3320 0.7390 0.0518 1075TIP3 H168330 3.100 0.397 1.296 1.7633 -0.3481 -1.5881 1075TIP3 H268331 2.982 0.397 1.200 0.9702 0.1615 -0.6322 1076TIP3 OH268332 7.799 1.931 12.708 0.3643 -0.4861 -0.1137 1076TIP3 H168333 7.859 1.857 12.718 -0.1533 -0.9248 -0.1824 1076TIP3 H268334 7.720 1.904 12.755 0.3392 0.2213 0.2492 1077TIP3 OH268335 10.502 5.953 0.707 0.1883 -0.4180 -0.0374 1077TIP3 H168336 10.536 5.882 0.761 -1.0098 0.3400 1.8314 1077TIP3 H268337 10.417 5.921 0.676 0.1772 -0.2594 -0.1727 1078TIP3 OH268338 3.447 9.291 1.141 -0.2880 0.2830 0.1570 1078TIP3 H168339 3.364 9.287 1.187 -1.1230 0.6140 -1.2433 1078TIP3 H268340 3.502 9.348 1.194 -1.4503 1.2331 0.3790 1079TIP3 OH268341 1.568 2.540 11.097 0.1463 0.2197 0.0655 1079TIP3 H168342 1.636 2.582 11.150 0.6201 -1.5081 0.8766 1079TIP3 H268343 1.593 2.560 11.006 1.2415 0.3549 0.3822 1080TIP3 OH268344 6.355 11.303 10.584 0.2243 -0.2547 -0.2161 1080TIP3 H168345 6.388 11.231 10.530 -0.4183 -0.3148 -0.5318 1080TIP3 H268346 6.306 11.359 10.524 -0.9543 -0.6092 0.3758 1081TIP3 OH268347 7.330 2.014 12.271 0.0829 -0.1615 0.0181 1081TIP3 H168348 7.409 1.958 12.270 0.3491 0.2171 -0.4083 1081TIP3 H268349 7.359 2.095 12.313 -0.1065 -0.0535 -0.0615 1082TIP3 OH268350 9.409 10.392 8.876 -0.4995 0.0489 0.5332 1082TIP3 H168351 9.362 10.473 8.859 -0.3123 -0.0293 -0.4372 1082TIP3 H268352 9.457 10.375 8.795 -2.2933 -2.2079 -0.1569 1083TIP3 OH268353 10.713 1.794 12.177 -0.4854 0.0785 0.0798 1083TIP3 H168354 10.680 1.772 12.090 0.5667 -0.0213 -0.3025 1083TIP3 H268355 10.785 1.732 12.192 -0.1723 0.5829 0.7063 1084TIP3 OH268356 6.404 7.293 3.188 0.0151 0.1203 0.2261 1084TIP3 H168357 6.480 7.264 3.138 0.3617 2.9114 -1.0009 1084TIP3 H268358 6.331 7.291 3.126 -1.0558 -2.5143 1.3840 1085TIP3 OH268359 11.611 7.803 11.097 0.5854 -0.0025 0.0743 1085TIP3 H168360 11.602 7.723 11.149 0.6531 -1.2448 -1.7477 1085TIP3 H268361 11.521 7.823 11.069 0.4404 1.0928 1.2154 1086TIP3 OH268362 6.130 4.254 11.747 -0.4550 -0.2890 0.9203 1086TIP3 H168363 6.178 4.217 11.821 -0.2115 -0.0034 0.9081 1086TIP3 H268364 6.191 4.317 11.709 -0.7503 -0.1042 0.7539 1087TIP3 OH268365 3.523 2.119 1.127 -0.2971 0.3769 -0.5103 1087TIP3 H168366 3.550 2.149 1.214 -0.8203 -0.8154 0.0988 1087TIP3 H268367 3.476 2.193 1.089 -1.4987 0.3939 0.8983 1088TIP3 OH268368 9.401 1.311 11.681 0.7601 0.1179 -0.8532 1088TIP3 H168369 9.381 1.291 11.773 1.3916 -0.0357 -0.7393 1088TIP3 H268370 9.332 1.267 11.631 1.5942 -1.6411 -0.5527 1089TIP3 OH268371 2.805 1.281 10.733 -0.7757 -0.4400 0.1165 1089TIP3 H168372 2.737 1.249 10.673 -0.5571 -1.6340 0.4825 1089TIP3 H268373 2.886 1.277 10.681 -0.4966 -1.9945 0.6293 1090TIP3 OH268374 3.151 0.927 11.898 -0.3522 -0.5405 -0.2047 1090TIP3 H168375 3.235 0.901 11.860 -0.4641 -0.8385 -0.2452 1090TIP3 H268376 3.087 0.910 11.829 -0.4442 -0.2958 -0.1810 1091TIP3 OH268377 3.590 4.818 1.436 -0.0367 0.3189 0.4005 1091TIP3 H168378 3.560 4.908 1.426 -0.1009 0.0783 -2.1612 1091TIP3 H268379 3.514 4.772 1.473 -0.7257 0.9406 -0.1943 1092TIP3 OH268380 9.618 1.570 11.437 0.1450 -0.0522 -0.5053 1092TIP3 H168381 9.556 1.499 11.418 0.8235 -0.5668 -0.8224 1092TIP3 H268382 9.701 1.526 11.456 0.5002 0.6422 -0.3879 1093TIP3 OH268383 5.860 0.318 11.106 -0.1746 0.3812 0.0296 1093TIP3 H168384 5.792 0.333 11.171 0.1227 0.4793 0.3182 1093TIP3 H268385 5.939 0.299 11.157 0.0466 0.3957 -0.3022 1094TIP3 OH268386 7.499 3.100 0.626 -0.4131 -0.1904 -0.3103 1094TIP3 H168387 7.455 3.022 0.659 2.5367 -1.9422 -0.2320 1094TIP3 H268388 7.549 3.133 0.700 -0.3792 0.8561 -0.7807 1095TIP3 OH268389 1.745 7.865 12.973 -0.0085 -0.3230 0.0589 1095TIP3 H168390 1.813 7.850 13.039 0.5877 -0.9239 -0.6760 1095TIP3 H268391 1.774 7.943 12.926 1.3742 -1.7568 -1.6676 1096TIP3 OH268392 10.642 6.511 13.257 0.1391 -0.7396 0.3171 1096TIP3 H168393 10.633 6.534 13.349 -3.6225 0.9400 -0.2782 1096TIP3 H268394 10.665 6.593 13.214 1.0114 -1.3201 -0.3542 1097TIP3 OH268395 5.396 5.069 1.409 0.0075 0.1008 0.5557 1097TIP3 H168396 5.429 4.989 1.369 -1.3332 -0.7066 1.0100 1097TIP3 H268397 5.438 5.139 1.360 1.3362 -0.8650 0.2575 1098TIP3 OH268398 11.866 6.411 13.626 -0.0200 -0.3232 0.4481 1098TIP3 H168399 11.929 6.399 13.555 2.6858 -3.5503 3.0505 1098TIP3 H268400 11.886 6.497 13.661 1.0512 -0.1702 -0.4692 1099TIP3 OH268401 10.031 1.563 10.567 0.1586 -0.6339 -0.0604 1099TIP3 H168402 9.938 1.586 10.575 0.4011 0.3936 -0.1103 1099TIP3 H268403 10.031 1.478 10.523 -0.7178 0.0123 -1.3713 1100TIP3 OH268404 1.424 4.033 1.784 -0.1133 0.3771 -0.2622 1100TIP3 H168405 1.483 3.969 1.826 2.3309 0.2842 -3.4513 1100TIP3 H268406 1.363 3.979 1.733 0.0027 0.5480 -0.5805 1101TIP3 OH268407 2.759 5.221 12.811 0.2062 -0.0535 -0.6164 1101TIP3 H168408 2.683 5.174 12.775 -0.4139 0.3264 0.1751 1101TIP3 H268409 2.819 5.228 12.737 -0.3744 -0.6781 -1.1676 1102TIP3 OH268410 3.244 3.482 12.909 0.0684 0.2081 0.3901 1102TIP3 H168411 3.198 3.424 12.970 1.0809 -1.3944 -0.3157 1102TIP3 H268412 3.264 3.560 12.961 -0.1026 -0.6382 1.7809 1103TIP3 OH268413 3.484 8.379 4.047 0.1428 -0.1512 0.6184 1103TIP3 H168414 3.480 8.369 3.952 0.5281 3.5547 0.0545 1103TIP3 H268415 3.573 8.409 4.064 -0.2577 0.3399 2.0131 1104TIP3 OH268416 4.432 3.483 4.833 -0.8055 0.0250 -0.5999 1104TIP3 H168417 4.385 3.435 4.901 -1.8068 2.5261 0.5988 1104TIP3 H268418 4.522 3.451 4.839 -1.6228 -2.6415 -0.8534 1105TIP3 OH268419 5.251 11.338 1.108 -0.1005 -0.7896 -0.2112 1105TIP3 H168420 5.326 11.280 1.094 -0.7382 -1.5061 -0.8025 1105TIP3 H268421 5.220 11.358 1.020 -0.2541 -0.0183 0.0129 1106TIP3 OH268422 4.197 8.174 9.924 -0.6220 0.4310 -0.1502 1106TIP3 H168423 4.177 8.259 9.885 2.0709 1.7303 1.0050 1106TIP3 H268424 4.177 8.185 10.017 -0.1517 -0.1442 0.0277 1107TIP3 OH268425 9.743 11.954 12.546 -0.2633 0.4133 -0.5598 1107TIP3 H168426 9.690 11.909 12.480 -0.3127 0.0337 -0.2674 1107TIP3 H268427 9.790 12.021 12.498 1.9291 -1.6494 -1.5290 1108TIP3 OH268428 10.944 7.307 13.148 -0.2216 -0.4971 0.1040 1108TIP3 H168429 10.942 7.315 13.053 2.6980 0.7393 0.0244 1108TIP3 H268430 10.993 7.384 13.177 0.4649 -1.7322 2.4438 1109TIP3 OH268431 7.287 10.965 3.352 0.1604 -0.4434 0.3212 1109TIP3 H168432 7.302 11.044 3.300 -0.2278 -0.7653 -0.2897 1109TIP3 H268433 7.310 10.990 3.441 0.5130 0.2155 0.0468 1110TIP3 OH268434 8.735 1.403 10.783 -0.0484 -0.1267 -0.0282 1110TIP3 H168435 8.673 1.427 10.714 -0.9837 0.7391 1.0796 1110TIP3 H268436 8.752 1.310 10.768 1.2806 0.4375 -2.5564 1111TIP3 OH268437 9.053 0.203 2.722 -0.7601 -0.4789 -0.2284 1111TIP3 H168438 8.975 0.257 2.716 -0.7941 -0.5178 -0.1197 1111TIP3 H268439 9.037 0.144 2.795 -0.7057 -0.6099 -0.3204 1112TIP3 OH268440 7.603 6.141 14.161 0.1533 0.5364 -0.0766 1112TIP3 H168441 7.585 6.145 0.021 0.4631 0.0894 0.0054 1112TIP3 H268442 7.608 6.232 14.133 0.6273 0.6774 0.4547 1113TIP3 OH268443 2.763 0.115 0.580 -0.1841 0.5304 -0.8893 1113TIP3 H168444 2.838 0.172 0.596 0.7706 -0.4363 -1.7725 1113TIP3 H268445 2.707 0.127 0.657 1.2244 0.7222 0.1479 1114TIP3 OH268446 8.233 9.293 11.002 -0.3783 -0.0766 -0.0915 1114TIP3 H168447 8.260 9.308 11.093 1.5064 -0.4201 -0.5498 1114TIP3 H268448 8.259 9.373 10.956 -0.4427 -0.2910 -0.5034 1115TIP3 OH268449 9.838 6.793 1.586 -0.3049 -0.1590 0.7349 1115TIP3 H168450 9.849 6.853 1.659 -0.7101 1.0601 -0.1794 1115TIP3 H268451 9.746 6.802 1.560 -0.6606 -1.9336 1.2049 1116TIP3 OH268452 8.851 6.979 1.900 0.0012 -0.1024 -0.2372 1116TIP3 H168453 8.807 7.013 1.978 0.1588 -0.7426 0.1358 1116TIP3 H268454 8.782 6.976 1.833 -0.1042 0.5751 -0.1716 1117TIP3 OH268455 11.578 2.503 1.997 -0.1681 -0.4645 0.2415 1117TIP3 H168456 11.576 2.578 2.056 1.2659 -0.3730 0.2080 1117TIP3 H268457 11.643 2.445 2.035 0.9362 -0.3095 -1.3272 1118TIP3 OH268458 5.503 3.085 11.172 0.0178 0.2884 0.0738 1118TIP3 H168459 5.437 3.154 11.169 -0.8589 -0.3305 2.7927 1118TIP3 H268460 5.586 3.131 11.156 -0.7145 1.6569 0.0155 1119TIP3 OH268461 6.415 10.183 10.854 0.2998 0.0784 0.2715 1119TIP3 H168462 6.390 10.272 10.829 -0.7832 -0.4640 -0.7020 1119TIP3 H268463 6.466 10.152 10.779 0.9853 -0.0163 0.7663 1120TIP3 OH268464 2.886 0.095 9.602 -0.0063 0.5845 -1.1004 1120TIP3 H168465 2.954 0.082 9.536 1.1025 -1.3186 0.3012 1120TIP3 H268466 2.882 0.012 9.648 -0.5684 1.8806 1.3664 1121TIP3 OH268467 7.079 5.181 10.840 0.1705 -0.3261 -0.0236 1121TIP3 H168468 7.160 5.132 10.822 0.3856 -0.0209 0.1113 1121TIP3 H268469 7.102 5.240 10.912 0.0034 0.1998 -0.3946 1122TIP3 OH268470 3.944 6.913 1.817 -1.0542 -0.1047 -0.5035 1122TIP3 H168471 4.010 6.846 1.799 -0.9388 0.4426 -2.3196 1122TIP3 H268472 3.993 6.984 1.859 -0.5175 0.1807 -1.5821 1123TIP3 OH268473 0.518 4.490 9.673 -0.1541 -0.2456 0.4098 1123TIP3 H168474 0.556 4.573 9.643 0.9757 -0.3048 1.5480 1123TIP3 H268475 0.450 4.469 9.609 1.2798 0.2487 -1.3730 1124TIP3 OH268476 10.356 2.484 11.789 -0.3249 -0.3391 0.0191 1124TIP3 H168477 10.373 2.492 11.696 0.2609 0.3463 0.1780 1124TIP3 H268478 10.312 2.399 11.798 -0.1621 -0.5241 -0.8398 1125TIP3 OH268479 4.922 1.823 11.988 -0.4522 -0.1573 -0.0294 1125TIP3 H168480 4.943 1.730 11.997 0.9877 0.1579 -0.0025 1125TIP3 H268481 4.954 1.847 11.902 -0.7633 0.3375 -0.0089 1126TIP3 OH268482 4.347 12.105 4.095 -0.6983 -0.1057 -0.0827 1126TIP3 H168483 4.269 12.109 4.151 0.7221 1.4781 1.9250 1126TIP3 H268484 4.337 12.179 4.035 -2.0700 -1.6174 -1.8105 1127TIP3 OH268485 9.377 0.937 10.431 -0.1528 -0.8220 0.4691 1127TIP3 H168486 9.461 0.964 10.469 0.4101 -0.3418 -1.0701 1127TIP3 H268487 9.313 0.958 10.499 0.5846 1.8519 0.4596 1128TIP3 OH268488 10.511 5.541 3.777 0.1263 0.0227 -0.5840 1128TIP3 H168489 10.474 5.586 3.853 0.3243 1.5002 -1.3325 1128TIP3 H268490 10.489 5.449 3.791 0.7684 0.1388 1.6128 1129TIP3 OH268491 9.719 6.461 0.475 0.0595 0.3080 -0.4219 1129TIP3 H168492 9.795 6.489 0.424 -0.5876 1.5968 -0.7175 1129TIP3 H268493 9.752 6.454 0.565 0.7559 -0.1613 -0.6988 1130TIP3 OH268494 11.600 5.712 10.240 0.5169 0.3654 0.0205 1130TIP3 H168495 11.552 5.630 10.223 -0.4519 0.5481 1.7142 1130TIP3 H268496 11.594 5.760 10.157 -1.3579 -0.0722 -0.1481 1131TIP3 OH268497 0.550 2.571 6.238 0.6313 -0.2855 -0.2475 1131TIP3 H168498 0.556 2.651 6.184 1.7123 -1.4068 -1.8648 1131TIP3 H268499 0.572 2.601 6.327 3.2838 0.8660 -1.1822 1132TIP3 OH268500 2.363 7.335 3.724 -0.1870 0.9204 0.0029 1132TIP3 H168501 2.454 7.362 3.732 0.2199 -0.6546 1.3261 1132TIP3 H268502 2.345 7.286 3.805 -1.6274 -0.4045 -1.0519 1133TIP3 OH268503 0.536 4.472 11.890 -0.3650 0.1315 -0.0009 1133TIP3 H168504 0.565 4.556 11.926 -1.9056 0.4766 0.5054 1133TIP3 H268505 0.450 4.490 11.852 -0.8077 -1.2619 0.2828 1134TIP3 OH268506 3.321 6.546 10.515 0.5301 -0.1982 0.0674 1134TIP3 H168507 3.292 6.460 10.483 0.1359 0.2700 -0.8393 1134TIP3 H268508 3.391 6.525 10.576 0.3690 -1.1786 -0.0573 1135TIP3 OH268509 0.231 8.965 8.881 0.4711 0.3398 -0.2915 1135TIP3 H168510 0.172 9.040 8.894 1.1198 0.6028 1.4260 1135TIP3 H268511 0.316 8.996 8.911 0.7498 -1.0802 0.4405 1136TIP3 OH268512 0.120 4.842 3.619 0.0925 -0.2998 -0.1797 1136TIP3 H168513 0.197 4.795 3.587 -1.1587 -1.3870 -1.7845 1136TIP3 H268514 0.118 4.922 3.567 -0.1476 -0.5338 -0.5371 1137TIP3 OH268515 9.330 11.816 9.572 0.4736 -0.0374 0.2170 1137TIP3 H168516 9.237 11.823 9.552 0.3571 -0.6045 0.5355 1137TIP3 H268517 9.332 11.778 9.660 0.9806 1.4694 0.8842 1138TIP3 OH268518 1.983 6.290 11.930 0.5295 -0.0330 -0.1317 1138TIP3 H168519 1.903 6.247 11.900 -1.4484 3.0108 0.3225 1138TIP3 H268520 1.992 6.263 12.021 -0.3008 -0.0382 -0.0384 1139TIP3 OH268521 10.853 2.681 2.849 -0.7624 0.7007 0.0017 1139TIP3 H168522 10.901 2.599 2.842 -0.0108 1.0281 0.9804 1139TIP3 H268523 10.764 2.655 2.872 -1.2354 0.0596 -2.3529 1140TIP3 OH268524 4.451 1.109 3.719 -0.3305 -0.5762 -0.1756 1140TIP3 H168525 4.397 1.036 3.750 0.3622 -2.3777 -2.8705 1140TIP3 H268526 4.541 1.083 3.741 -0.1507 -0.0926 -0.3317 1141TIP3 OH268527 11.626 0.980 3.006 -0.3117 0.2481 0.7723 1141TIP3 H168528 11.651 0.901 3.054 -0.5334 0.3662 1.0841 1141TIP3 H268529 11.634 1.051 3.070 2.0130 0.8380 -0.0351 1142TIP3 OH268530 8.474 10.292 3.080 0.1177 -0.1312 0.8854 1142TIP3 H168531 8.432 10.327 3.159 -0.5780 -1.1704 0.9980 1142TIP3 H268532 8.493 10.369 3.027 -0.2949 0.5048 1.6332 1143TIP3 OH268533 4.603 7.864 11.198 -0.1952 -0.1879 0.0685 1143TIP3 H168534 4.525 7.810 11.209 -1.9978 2.2547 0.2111 1143TIP3 H268535 4.629 7.850 11.107 -0.5686 -1.3336 0.1286 1144TIP3 OH268536 10.932 7.408 9.114 -0.1169 -0.4321 -0.2490 1144TIP3 H168537 10.904 7.500 9.111 0.8378 -0.0778 -4.0126 1144TIP3 H268538 11.020 7.411 9.152 0.3611 0.4406 -1.3481 1145TIP3 OH268539 11.189 10.595 10.080 -0.7319 -0.8456 0.2116 1145TIP3 H168540 11.256 10.609 10.147 0.3040 0.5926 -1.0513 1145TIP3 H268541 11.137 10.521 10.113 1.7070 -2.3175 1.0511 1146TIP3 OH268542 11.945 7.225 10.721 0.7622 -0.1076 1.1981 1146TIP3 H168543 11.852 7.231 10.743 0.8039 0.3670 1.2706 1146TIP3 H268544 11.948 7.177 10.639 0.2565 1.9554 -0.1081 1147TIP3 OH268545 11.447 1.489 0.792 -0.4619 0.6237 0.2102 1147TIP3 H168546 11.472 1.581 0.785 0.7210 0.2860 -0.2085 1147TIP3 H268547 11.416 1.479 0.882 0.5168 1.1802 0.6267 1148TIP3 OH268548 8.118 3.627 9.876 0.0222 0.2329 0.2785 1148TIP3 H168549 8.095 3.663 9.962 0.2685 0.0536 0.4195 1148TIP3 H268550 8.143 3.537 9.895 1.4456 0.5954 0.2088 1149TIP3 OH268551 7.070 8.490 9.905 0.2813 0.0704 0.0866 1149TIP3 H168552 7.036 8.463 9.819 -0.2876 0.4116 0.2046 1149TIP3 H268553 7.153 8.441 9.913 0.2001 -0.1889 -0.5264 1150TIP3 OH268554 7.586 8.103 0.044 0.1788 -0.1475 -0.3737 1150TIP3 H168555 7.675 8.066 0.044 -0.1643 -0.9911 -0.3819 1150TIP3 H268556 7.593 8.180 14.221 1.4859 1.2619 1.5945 1151TIP3 OH268557 1.553 2.798 1.435 -0.0471 -0.2153 -0.6652 1151TIP3 H168558 1.571 2.844 1.354 1.1511 0.4093 -0.0814 1151TIP3 H268559 1.459 2.784 1.435 0.0670 -1.4533 -2.7831 1152TIP3 OH268560 1.753 3.151 1.780 0.0799 0.9714 0.2202 1152TIP3 H168561 1.662 3.150 1.808 0.1271 1.7178 0.4154 1152TIP3 H268562 1.786 3.063 1.802 -0.8054 0.4115 -0.6068 1153TIP3 OH268563 1.462 6.770 13.383 0.4843 -1.2231 0.1148 1153TIP3 H168564 1.420 6.849 13.347 -1.2246 -1.4020 1.5928 1153TIP3 H268565 1.553 6.796 13.396 -0.0994 0.6487 0.8485 1154TIP3 OH268566 0.434 0.870 2.002 -0.1794 -0.2581 -0.6206 1154TIP3 H168567 0.385 0.848 2.081 -1.0722 0.4143 -0.9670 1154TIP3 H268568 0.402 0.807 1.937 1.4883 -1.6664 -0.1611 1155TIP3 OH268569 6.189 7.286 9.990 0.4075 -0.0386 0.8185 1155TIP3 H168570 6.157 7.265 9.902 -0.3105 2.2222 0.4545 1155TIP3 H268571 6.245 7.362 9.977 -1.9473 2.1968 2.5231 1156TIP3 OH268572 9.022 11.275 0.180 -0.1061 0.9516 -0.5093 1156TIP3 H168573 9.032 11.210 0.111 0.5903 0.8067 -0.2874 1156TIP3 H268574 9.031 11.226 0.261 1.4685 1.4412 -0.3462 1157TIP3 OH268575 10.257 9.816 4.942 -0.4286 0.4447 0.2539 1157TIP3 H168576 10.255 9.884 5.009 -1.0814 1.5597 -0.8413 1157TIP3 H268577 10.167 9.786 4.935 -0.6705 1.3940 -1.1194 1158TIP3 OH268578 1.885 2.491 2.819 -0.0326 -0.1305 0.3060 1158TIP3 H168579 1.936 2.555 2.769 -0.2875 -1.1279 -1.3035 1158TIP3 H268580 1.940 2.412 2.821 -1.0739 -0.9097 -0.6228 1159TIP3 OH268581 9.040 6.370 2.133 0.4936 -0.0900 -0.4282 1159TIP3 H168582 8.956 6.408 2.158 0.2294 -1.3746 0.7460 1159TIP3 H268583 9.084 6.440 2.085 -1.6495 0.2705 -2.0169 1160TIP3 OH268584 12.188 11.778 3.382 -0.1303 -0.0707 -0.2033 1160TIP3 H168585 12.155 11.741 3.464 0.1758 2.0626 0.9656 1160TIP3 H268586 0.010 11.733 3.368 -0.9764 -1.6886 -0.3200 1161TIP3 OH268587 3.569 7.259 4.926 0.8310 0.4698 -0.1701 1161TIP3 H168588 3.638 7.199 4.898 0.5935 -0.6534 1.5032 1161TIP3 H268589 3.546 7.308 4.847 1.8094 -0.8726 -1.3341 1162TIP3 OH268590 6.178 1.772 2.765 0.3669 -0.6781 -0.3324 1162TIP3 H168591 6.217 1.688 2.740 1.7148 -0.1809 0.0043 1162TIP3 H268592 6.127 1.799 2.689 -0.7143 -2.1514 -0.1631 1163TIP3 OH268593 7.902 7.148 9.595 -0.1384 -0.0079 -0.4242 1163TIP3 H168594 7.888 7.097 9.516 -0.2219 -1.0350 0.2353 1163TIP3 H268595 7.814 7.176 9.621 -0.0929 0.4850 -0.7838 1164TIP3 OH268596 2.848 2.122 12.150 -0.4938 -0.3310 -0.4289 1164TIP3 H168597 2.833 2.159 12.237 -2.3733 0.7157 -1.1398 1164TIP3 H268598 2.782 2.164 12.094 0.2344 -1.4597 -2.2310 1165TIP3 OH268599 5.674 6.588 2.499 -0.3551 0.2818 0.4398 1165TIP3 H168600 5.723 6.591 2.417 -0.9085 1.6646 0.1283 1165TIP3 H268601 5.647 6.496 2.508 2.3906 -0.5780 0.7292 1166TIP3 OH268602 5.106 8.083 11.038 0.4475 -0.0417 0.3135 1166TIP3 H168603 5.063 8.168 11.034 1.9636 0.8620 1.9735 1166TIP3 H268604 5.132 8.065 10.947 0.7009 1.5844 0.0334 1167TIP3 OH268605 5.805 9.004 12.150 0.4646 0.6158 -0.7913 1167TIP3 H168606 5.732 9.034 12.203 2.6304 2.5444 1.3426 1167TIP3 H268607 5.765 8.970 12.071 -2.8205 -0.1502 1.0187 1168TIP3 OH268608 8.301 10.438 4.332 0.4801 -0.1322 -0.3942 1168TIP3 H168609 8.324 10.531 4.321 -0.5652 0.1571 -0.2314 1168TIP3 H268610 8.354 10.410 4.406 -0.7299 0.9362 0.9541 1169TIP3 OH268611 4.029 7.294 1.345 0.0974 -0.3159 0.1172 1169TIP3 H168612 4.008 7.214 1.393 1.4884 0.0019 1.2855 1169TIP3 H268613 4.032 7.266 1.253 -2.6001 -0.9209 0.1277 1170TIP3 OH268614 6.929 2.567 12.243 0.3400 -0.8830 0.0781 1170TIP3 H168615 6.845 2.522 12.242 0.9354 -2.0800 1.0358 1170TIP3 H268616 6.969 2.540 12.325 2.1951 -1.3807 -0.9290 1171TIP3 OH268617 1.453 1.411 4.665 -0.2209 0.2816 -0.6937 1171TIP3 H168618 1.489 1.481 4.718 4.4552 0.2842 -3.2789 1171TIP3 H268619 1.421 1.454 4.585 0.2367 -0.2811 -1.1954 1172TIP3 OH268620 10.038 4.394 0.480 -0.4750 0.1733 0.0607 1172TIP3 H168621 9.981 4.423 0.409 1.1092 0.0160 -1.3421 1172TIP3 H268622 10.091 4.471 0.502 0.0163 -0.1707 0.0936 1173TIP3 OH268623 2.973 0.707 4.127 0.6200 0.4701 -0.4639 1173TIP3 H168624 2.993 0.615 4.110 1.3059 0.7508 -1.2208 1173TIP3 H268625 3.042 0.737 4.187 -1.2482 -0.2568 2.2672 1174TIP3 OH268626 0.404 8.193 2.392 -0.4289 0.4843 -0.4431 1174TIP3 H168627 0.499 8.203 2.400 -0.0713 -0.1117 -2.9891 1174TIP3 H268628 0.368 8.270 2.436 1.0965 -0.2006 2.2099 1175TIP3 OH268629 12.238 7.793 12.565 0.5256 -0.5044 0.3490 1175TIP3 H168630 12.228 7.732 12.491 2.1678 -2.0236 1.3011 1175TIP3 H268631 12.208 7.877 12.530 0.5095 -1.3284 -1.8047 1176TIP3 OH268632 6.692 7.127 13.573 -0.7079 0.2008 0.2990 1176TIP3 H168633 6.670 7.111 13.482 -1.3125 1.3839 0.2216 1176TIP3 H268634 6.782 7.094 13.582 -1.2957 -1.6243 -0.2215 1177TIP3 OH268635 8.236 5.772 10.167 -0.4923 -0.0619 -0.8885 1177TIP3 H168636 8.298 5.705 10.197 -1.1413 0.1886 1.2210 1177TIP3 H268637 8.290 5.836 10.121 0.4938 -0.8478 -0.8628 1178TIP3 OH268638 8.178 9.548 13.305 0.1019 -0.0499 -0.3571 1178TIP3 H168639 8.138 9.636 13.305 0.2938 0.0726 -2.1435 1178TIP3 H268640 8.125 9.499 13.242 2.1199 -0.1701 -2.0474 1179TIP3 OH268641 3.721 0.798 9.241 -0.0223 0.5520 -0.7655 1179TIP3 H168642 3.718 0.772 9.149 0.5893 0.2935 -0.7176 1179TIP3 H268643 3.707 0.893 9.239 -0.3378 0.5000 -1.0986 1180TIP3 OH268644 1.990 0.516 4.427 -0.1425 0.0751 0.3640 1180TIP3 H168645 1.955 0.427 4.414 0.7761 -0.0617 -1.4372 1180TIP3 H268646 1.967 0.563 4.347 -0.7506 1.5469 1.3650 1181TIP3 OH268647 12.213 7.410 10.488 -0.4420 -0.2117 -0.0357 1181TIP3 H168648 12.169 7.482 10.533 -0.1073 0.4204 -0.6949 1181TIP3 H268649 12.236 7.349 10.557 0.0788 0.7522 0.6663 1182TIP3 OH268650 0.496 3.234 14.100 -0.3031 -0.4423 -0.0101 1182TIP3 H168651 0.426 3.202 14.157 0.0370 -1.1539 0.0212 1182TIP3 H268652 0.486 3.183 14.019 -0.6522 0.4118 -0.5229 1183TIP3 OH268653 3.888 1.597 9.989 -0.1261 -0.3619 -0.0460 1183TIP3 H168654 3.811 1.582 9.934 -0.3496 -0.1669 0.2091 1183TIP3 H268655 3.939 1.516 9.981 -0.2786 -0.4329 -0.3390 1184TIP3 OH268656 5.249 2.603 11.794 0.2024 0.2454 0.1765 1184TIP3 H168657 5.268 2.650 11.875 -2.0488 -1.2870 1.7379 1184TIP3 H268658 5.164 2.638 11.766 -0.0992 -0.7977 -0.2576 1185TIP3 OH268659 5.842 10.595 3.473 0.1908 -0.2502 -0.1991 1185TIP3 H168660 5.920 10.630 3.518 -1.5455 0.9780 2.1220 1185TIP3 H268661 5.817 10.664 3.411 0.6613 -0.4242 -0.5832 1186TIP3 OH268662 8.852 8.877 8.166 0.4244 -0.0960 0.4952 1186TIP3 H168663 8.923 8.822 8.132 -1.1303 -1.0883 -1.3105 1186TIP3 H268664 8.851 8.952 8.106 -1.4415 -1.1802 -0.9168 1187TIP3 OH268665 6.875 7.647 10.480 -0.1155 -0.5061 0.0739 1187TIP3 H168666 6.913 7.710 10.540 -1.6061 0.7418 -0.2374 1187TIP3 H268667 6.784 7.640 10.506 0.2533 -3.6422 0.9862 1188TIP3 OH268668 2.130 7.753 10.994 -0.4144 -0.0137 -0.0195 1188TIP3 H168669 2.204 7.705 10.957 -0.3011 -0.0513 0.2553 1188TIP3 H268670 2.110 7.707 11.075 0.8815 1.4667 1.2085 1189TIP3 OH268671 9.204 0.782 13.238 0.2015 -0.2021 0.2291 1189TIP3 H168672 9.234 0.707 13.186 1.0592 0.9451 -0.9895 1189TIP3 H268673 9.227 0.858 13.185 0.0160 0.9625 1.7742 1190TIP3 OH268674 6.686 11.098 12.341 0.1846 -0.0003 0.1473 1190TIP3 H168675 6.737 11.089 12.422 -0.4009 1.0758 0.6647 1190TIP3 H268676 6.735 11.162 12.289 0.8525 -1.1028 -0.6072 1191TIP3 OH268677 11.822 2.974 3.715 0.2555 -0.0672 0.1148 1191TIP3 H168678 11.768 3.023 3.653 -0.1393 -1.3486 -0.5885 1191TIP3 H268679 11.763 2.909 3.752 1.1875 -1.1948 -0.3246 1192TIP3 OH268680 9.454 1.477 9.835 0.1504 -0.3678 -0.0280 1192TIP3 H168681 9.546 1.495 9.852 0.0190 0.6474 -0.3505 1192TIP3 H268682 9.448 1.473 9.739 -0.5414 1.9532 -0.1434 1193TIP3 OH268683 3.131 0.887 11.345 0.1788 0.2268 -0.3431 1193TIP3 H168684 3.074 0.832 11.291 0.3123 1.5042 -1.8568 1193TIP3 H268685 3.076 0.963 11.367 0.3019 -0.0306 0.9044 1194TIP3 OH268686 9.846 7.364 13.685 0.2576 -0.3308 0.2911 1194TIP3 H168687 9.837 7.282 13.735 -0.0759 -1.4339 -1.4859 1194TIP3 H268688 9.756 7.387 13.661 0.1005 1.7553 2.4717 1195TIP3 OH268689 7.948 4.158 3.904 -0.2180 0.1306 -0.3853 1195TIP3 H168690 7.853 4.164 3.913 -0.3143 -1.1018 -0.3310 1195TIP3 H268691 7.962 4.077 3.856 0.7802 0.7801 -1.2258 1196TIP3 OH268692 5.601 5.686 0.241 -0.0085 -0.2269 0.1950 1196TIP3 H168693 5.669 5.680 0.174 0.6788 -0.5748 0.9141 1196TIP3 H268694 5.629 5.758 0.298 -0.5872 0.0624 0.1302 1197TIP3 OH268695 1.108 3.617 0.069 -0.2173 0.0514 -0.5333 1197TIP3 H168696 1.121 3.566 0.149 -0.2073 -0.2577 -0.7338 1197TIP3 H268697 1.021 3.590 0.038 0.9407 -2.0130 -2.2223 1198TIP3 OH268698 8.313 3.243 1.152 0.3467 0.0037 0.5486 1198TIP3 H168699 8.355 3.174 1.101 2.4915 0.3058 1.7835 1198TIP3 H268700 8.340 3.226 1.242 -2.0346 0.4062 1.4107 1199TIP3 OH268701 6.813 11.342 10.419 0.0194 0.7286 0.2805 1199TIP3 H168702 6.909 11.337 10.425 0.0934 0.3877 -0.8676 1199TIP3 H268703 6.783 11.257 10.452 0.2864 -0.2408 -1.8008 1200TIP3 OH268704 0.027 6.787 12.174 0.2474 0.2563 0.3492 1200TIP3 H168705 12.222 6.855 12.158 1.9769 1.6400 -1.2892 1200TIP3 H268706 0.025 6.733 12.096 0.0385 -0.6215 0.9449 1201TIP3 OH268707 10.221 2.498 12.780 0.0261 0.0781 -0.3683 1201TIP3 H168708 10.248 2.558 12.709 0.5590 -0.6432 -0.7868 1201TIP3 H268709 10.293 2.500 12.842 -0.0273 -0.0162 -0.3035 1202TIP3 OH268710 7.984 7.316 0.073 0.8123 -0.2621 0.1364 1202TIP3 H168711 7.917 7.275 0.020 -0.6892 -0.2852 1.9421 1202TIP3 H268712 7.996 7.403 0.035 -0.7066 -0.0271 0.1504 1203TIP3 OH268713 10.976 8.902 9.723 0.1032 -1.4059 0.4486 1203TIP3 H168714 10.892 8.894 9.766 -0.8443 -0.2241 -1.0853 1203TIP3 H268715 11.036 8.851 9.778 -1.5875 -2.2857 1.5648 1204TIP3 OH268716 6.440 2.441 4.322 -0.2583 -0.6007 0.4205 1204TIP3 H168717 6.519 2.397 4.293 0.5258 0.8762 0.1835 1204TIP3 H268718 6.370 2.405 4.267 0.6102 -0.4468 -0.8296 1205TIP3 OH268719 6.990 5.053 2.093 0.1724 -0.0897 0.5057 1205TIP3 H168720 6.948 5.026 2.175 0.1272 -1.3870 0.0893 1205TIP3 H268721 7.073 5.004 2.092 0.5072 0.4792 0.1203 1206TIP3 OH268722 10.807 11.059 8.743 -0.3278 -0.0358 0.2504 1206TIP3 H168723 10.827 11.040 8.651 0.7541 2.4074 -0.0946 1206TIP3 H268724 10.796 11.154 8.746 -2.3319 -0.2400 2.3295 1207TIP3 OH268725 2.830 1.897 9.931 0.2317 -0.1804 -0.4285 1207TIP3 H168726 2.920 1.910 9.961 -0.6262 0.3978 2.1450 1207TIP3 H268727 2.784 1.977 9.957 -0.9951 -0.3774 -1.8836 1208TIP3 OH268728 11.535 7.103 12.888 -0.1139 -0.1428 -0.4904 1208TIP3 H168729 11.589 7.163 12.838 0.7244 0.2156 0.7798 1208TIP3 H268730 11.470 7.071 12.826 0.3097 0.9735 -1.5452 1209TIP3 OH268731 4.040 5.231 3.358 0.4065 0.0212 0.6271 1209TIP3 H168732 4.011 5.144 3.333 3.1203 -0.5469 -0.8403 1209TIP3 H268733 3.976 5.290 3.318 -0.0372 -1.1981 -0.5201 1210TIP3 OH268734 5.175 5.236 9.099 0.2765 -0.3326 -0.2486 1210TIP3 H168735 5.081 5.232 9.117 0.1326 1.7670 -0.2656 1210TIP3 H268736 5.182 5.214 9.006 -0.1823 -0.6560 -0.2084 1211TIP3 OH268737 3.522 1.246 4.597 -0.2571 0.0314 -0.2986 1211TIP3 H168738 3.558 1.335 4.602 2.4166 -0.9404 -0.2950 1211TIP3 H268739 3.544 1.206 4.681 -0.1758 -1.0361 -0.8030 1212TIP3 OH268740 9.060 11.255 5.171 -0.1205 0.0360 0.1890 1212TIP3 H168741 9.064 11.173 5.219 0.7377 -0.6550 -1.0228 1212TIP3 H268742 9.006 11.235 5.094 -0.8840 0.9344 0.4706 1213TIP3 OH268743 4.539 8.133 11.985 -0.3700 0.2369 -0.1151 1213TIP3 H168744 4.462 8.076 11.991 -1.4304 1.5340 -0.9303 1213TIP3 H268745 4.509 8.216 12.022 0.5858 0.8242 -0.6535 1214TIP3 OH268746 11.607 2.509 10.350 0.3794 -0.5931 -0.7230 1214TIP3 H168747 11.544 2.580 10.364 0.0376 -0.7087 -1.6315 1214TIP3 H268748 11.656 2.504 10.433 -0.8138 -0.5149 0.0107 1215TIP3 OH268749 1.515 2.518 9.883 -0.4267 -0.0688 -0.2615 1215TIP3 H168750 1.425 2.547 9.899 -0.0075 0.7449 0.6971 1215TIP3 H268751 1.568 2.566 9.947 0.4483 -2.0543 0.5866 1216TIP3 OH268752 2.445 7.416 10.281 -0.0430 -0.0225 0.3920 1216TIP3 H168753 2.467 7.447 10.369 -2.0125 0.1179 0.8869 1216TIP3 H268754 2.381 7.479 10.248 -1.4024 -1.5304 -0.0310 1217TIP3 OH268755 10.667 4.142 13.454 -0.6066 -0.2864 0.3214 1217TIP3 H168756 10.596 4.085 13.424 0.7515 -1.0772 -1.6829 1217TIP3 H268757 10.718 4.161 13.374 1.3776 0.2929 1.6325 1218TIP3 OH268758 5.048 9.064 11.928 0.1708 0.1326 -0.2365 1218TIP3 H168759 5.039 9.139 11.987 -0.7842 -0.9484 1.0597 1218TIP3 H268760 4.968 9.013 11.940 -0.9322 0.7487 -3.8643 1219TIP3 OH268761 3.854 0.738 0.742 0.1939 0.4367 0.7007 1219TIP3 H168762 3.920 0.669 0.735 -1.3939 -1.1632 1.0798 1219TIP3 H268763 3.862 0.787 0.659 0.7705 -0.7089 0.0600 1220TIP3 OH268764 1.603 11.111 13.118 0.2023 0.2055 0.1460 1220TIP3 H168765 1.595 11.207 13.118 -4.0542 0.0488 -1.1328 1220TIP3 H268766 1.563 11.084 13.201 0.3142 -0.4827 -0.0224 1221TIP3 OH268767 0.368 2.284 2.401 0.9647 -0.1660 -0.0714 1221TIP3 H168768 0.327 2.370 2.399 1.2488 0.0947 2.3602 1221TIP3 H268769 0.303 2.225 2.363 -0.6351 0.6325 1.2835 1222TIP3 OH268770 3.759 1.633 11.407 0.4961 0.2470 0.0470 1222TIP3 H168771 3.809 1.552 11.406 -0.1122 -0.1500 0.7637 1222TIP3 H268772 3.821 1.699 11.439 1.0847 0.1461 -0.8450 1223TIP3 OH268773 9.454 0.360 3.600 0.6976 0.3346 0.1668 1223TIP3 H168774 9.414 0.288 3.649 0.9586 0.7545 1.0179 1223TIP3 H268775 9.478 0.321 3.515 -0.8194 -0.1093 -0.0938 1224TIP3 OH268776 1.129 4.031 10.417 1.1701 0.1624 -0.3603 1224TIP3 H168777 1.057 3.967 10.420 1.6239 -0.3163 0.7394 1224TIP3 H268778 1.108 4.087 10.341 0.0236 -0.4138 -0.4930 1225TIP3 OH268779 4.995 7.344 11.695 0.1308 0.5291 0.8040 1225TIP3 H168780 4.967 7.380 11.779 2.0715 1.8024 0.9584 1225TIP3 H268781 5.082 7.307 11.712 0.7574 1.2236 -0.7109 1226TIP3 OH268782 11.796 9.983 10.142 -0.2202 0.1370 -0.4045 1226TIP3 H168783 11.730 10.049 10.165 -0.6950 -0.2188 -0.7243 1226TIP3 H268784 11.749 9.900 10.144 0.6985 -0.3999 1.4204 1227TIP3 OH268785 0.501 1.800 0.483 0.0793 0.3048 -0.5825 1227TIP3 H168786 0.544 1.875 0.523 0.2993 -0.6424 1.0184 1227TIP3 H268787 0.573 1.742 0.457 -0.1349 -0.6133 0.7720 1228TIP3 OH268788 0.592 9.942 10.823 0.0991 -0.1598 -0.2747 1228TIP3 H168789 0.519 9.882 10.811 0.6400 -0.7128 -0.8836 1228TIP3 H268790 0.650 9.899 10.886 0.3992 -0.1979 -0.5728 1229TIP3 OH268791 3.459 11.095 13.984 0.2245 -0.0708 -0.2103 1229TIP3 H168792 3.460 11.001 14.001 3.0993 0.2274 1.9796 1229TIP3 H268793 3.447 11.135 14.070 2.4789 1.5304 -0.5573 1230TIP3 OH268794 3.769 7.991 2.524 -0.0639 0.7406 0.0339 1230TIP3 H168795 3.834 7.953 2.583 -1.2023 0.2971 1.0455 1230TIP3 H268796 3.718 7.916 2.493 -0.0838 1.0767 -0.7730 1231TIP3 OH268797 1.727 4.587 13.692 0.1670 -0.2417 0.0733 1231TIP3 H168798 1.804 4.566 13.639 1.2804 0.7381 1.2497 1231TIP3 H268799 1.683 4.657 13.645 1.1889 0.6691 0.4466 1232TIP3 OH268800 0.647 7.894 11.653 0.4617 -0.6232 -0.2094 1232TIP3 H168801 0.683 7.811 11.684 1.3409 0.0004 0.5183 1232TIP3 H268802 0.667 7.896 11.560 -1.5558 -2.2045 -0.7319 1233TIP3 OH268803 5.506 1.678 0.593 -0.1531 0.5281 0.3798 1233TIP3 H168804 5.595 1.675 0.626 0.0115 0.8641 -0.0157 1233TIP3 H268805 5.455 1.626 0.655 0.5192 -0.6536 -0.0173 1234TIP3 OH268806 9.051 11.837 11.552 -0.2015 -0.3717 0.3546 1234TIP3 H168807 8.990 11.826 11.480 -1.7905 -0.5668 1.6656 1234TIP3 H268808 9.061 11.749 11.589 1.8066 -0.5580 -0.5180 1235TIP3 OH268809 5.080 8.469 3.567 -0.1778 0.1541 0.5310 1235TIP3 H168810 5.132 8.431 3.496 -0.7192 -0.2292 0.3361 1235TIP3 H268811 5.043 8.393 3.613 0.6574 0.3671 1.6095 1236TIP3 OH268812 10.507 1.550 2.604 -0.7100 0.0944 0.6973 1236TIP3 H168813 10.526 1.644 2.603 0.0434 0.0157 -2.0005 1236TIP3 H268814 10.445 1.538 2.532 -0.1501 -1.5675 0.4471 1237TIP3 OH268815 5.632 6.581 12.822 0.3962 0.1479 -0.3784 1237TIP3 H168816 5.602 6.568 12.912 -0.4642 0.9415 -0.5287 1237TIP3 H268817 5.659 6.494 12.793 0.6659 -0.1252 0.6364 1238TIP3 OH268818 8.993 2.891 0.938 -0.0104 0.2063 -0.0069 1238TIP3 H168819 9.041 2.835 0.878 1.3865 0.2231 1.0502 1238TIP3 H268820 9.049 2.968 0.950 -0.9233 0.8607 0.2055 1239TIP3 OH268821 11.821 11.006 11.129 0.1964 -0.1151 0.4085 1239TIP3 H168822 11.770 11.084 11.106 -2.0787 -1.9964 -1.4721 1239TIP3 H268823 11.761 10.952 11.180 2.1094 -0.2390 2.7097 1240TIP3 OH268824 8.369 1.578 3.159 0.4430 -0.1314 -0.0798 1240TIP3 H168825 8.437 1.642 3.137 0.6271 0.0456 0.9698 1240TIP3 H268826 8.382 1.507 3.097 0.0957 0.9271 -1.4241 1241TIP3 OH268827 4.490 8.556 13.689 0.4794 0.1715 -0.1958 1241TIP3 H168828 4.440 8.476 13.677 0.6379 0.0985 -0.3792 1241TIP3 H268829 4.457 8.616 13.622 -0.5193 0.7027 0.7321 1242TIP3 OH268830 10.422 6.047 11.406 -0.3534 0.1742 0.4169 1242TIP3 H168831 10.362 6.013 11.473 -2.2166 2.3890 0.0100 1242TIP3 H268832 10.391 6.008 11.324 0.8823 -1.2313 0.5825 1243TIP3 OH268833 1.502 9.966 5.341 0.2009 0.0128 0.2091 1243TIP3 H168834 1.571 9.966 5.274 -1.3630 -0.4680 -1.4913 1243TIP3 H268835 1.442 9.897 5.312 -0.8988 0.2944 1.7474 1244TIP3 OH268836 6.389 9.206 10.367 -0.0467 0.2905 0.2151 1244TIP3 H168837 6.410 9.136 10.428 0.5757 -0.2115 -0.5470 1244TIP3 H268838 6.394 9.287 10.418 0.7870 -0.0879 0.7439 1245TIP3 OH268839 2.650 12.255 5.552 0.2985 0.2933 -0.4053 1245TIP3 H168840 2.671 0.072 5.603 -1.2657 0.1670 0.5005 1245TIP3 H268841 2.707 12.187 5.587 0.0005 0.4727 0.4329 1246TIP3 OH268842 6.370 11.089 3.919 -0.2046 0.5340 0.5930 1246TIP3 H168843 6.339 11.178 3.931 -3.3590 -0.4645 0.5803 1246TIP3 H268844 6.354 11.045 4.002 0.8915 -0.1681 0.4648 1247TIP3 OH268845 2.080 11.902 12.968 -0.1490 0.2670 0.1313 1247TIP3 H168846 2.019 11.917 13.040 -0.0972 -2.1496 0.7636 1247TIP3 H268847 2.166 11.919 13.007 -0.1751 -0.1490 0.3705 1248TIP3 OH268848 5.766 1.264 1.874 0.3451 -0.5235 0.9489 1248TIP3 H168849 5.762 1.350 1.832 1.5999 -1.3093 -0.9386 1248TIP3 H268850 5.817 1.277 1.953 -0.9633 0.7805 1.6133 1249TIP3 OH268851 9.878 11.859 9.944 0.4452 -0.5104 0.4768 1249TIP3 H168852 9.788 11.856 9.977 -0.0424 -2.2416 -0.8490 1249TIP3 H268853 9.928 11.807 10.007 0.1217 -1.1954 0.1787 1250TIP3 OH268854 3.655 4.349 11.245 -0.5303 0.5113 -0.1977 1250TIP3 H168855 3.602 4.271 11.250 0.5918 -0.2336 0.5888 1250TIP3 H268856 3.639 4.384 11.157 -0.9739 -0.6396 -0.5834 1251TIP3 OH268857 10.684 10.810 0.692 0.0395 -0.1053 0.3316 1251TIP3 H168858 10.691 10.831 0.599 -0.9043 0.7014 0.4211 1251TIP3 H268859 10.722 10.723 0.700 0.4156 -0.0563 -0.7584 1252TIP3 OH268860 7.001 4.743 1.587 0.6571 -1.1096 0.1285 1252TIP3 H168861 6.985 4.688 1.664 1.0209 -0.3810 0.7402 1252TIP3 H268862 6.996 4.832 1.620 1.6664 -0.7925 -0.5286 1253TIP3 OH268863 0.844 5.702 4.430 -0.2278 0.3529 0.3588 1253TIP3 H168864 0.926 5.729 4.472 0.7534 0.0087 -1.2726 1253TIP3 H268865 0.866 5.691 4.338 -2.2370 0.7187 -0.2200 1254TIP3 OH268866 11.566 6.288 10.563 0.9814 0.5163 0.1665 1254TIP3 H168867 11.585 6.210 10.511 0.0858 2.1764 -2.8753 1254TIP3 H268868 11.642 6.345 10.549 -0.2292 1.8659 -1.2623 1255TIP3 OH268869 9.743 0.872 12.814 -0.1934 0.7968 -0.0838 1255TIP3 H168870 9.791 0.896 12.894 -1.5468 -1.2373 1.4493 1255TIP3 H268871 9.681 0.944 12.802 -1.4218 0.1642 2.0057 1256TIP3 OH268872 0.466 9.814 9.827 0.1277 -0.2234 0.2891 1256TIP3 H168873 0.519 9.859 9.760 -0.2556 -0.1857 0.0106 1256TIP3 H268874 0.418 9.885 9.870 1.0601 -0.1365 1.2334 1257TIP3 OH268875 10.296 8.555 11.618 0.1889 -0.5251 -0.4023 1257TIP3 H168876 10.236 8.482 11.635 -0.7640 0.2043 -0.5665 1257TIP3 H268877 10.250 8.632 11.652 0.5784 0.1893 -1.4494 1258TIP3 OH268878 11.810 0.769 9.423 0.1653 -0.4269 0.0548 1258TIP3 H168879 11.752 0.829 9.378 -0.4356 -1.4419 -0.5661 1258TIP3 H268880 11.781 0.682 9.395 2.2155 -0.9640 -0.5841 1259TIP3 OH268881 10.528 11.319 1.327 -0.3518 -0.0370 0.7767 1259TIP3 H168882 10.499 11.407 1.306 -0.9842 -0.5553 -0.6800 1259TIP3 H268883 10.583 11.294 1.252 1.5414 -0.1478 2.1142 1260TIP3 OH268884 12.206 2.960 1.624 0.3895 -0.3818 0.2841 1260TIP3 H168885 12.213 3.034 1.564 2.8093 0.8906 1.9694 1260TIP3 H268886 12.183 3.000 1.708 -2.5302 -2.0760 0.4120 1261TIP3 OH268887 12.112 8.666 13.389 0.0595 0.5355 -0.3088 1261TIP3 H168888 12.096 8.575 13.363 -0.4404 0.1759 1.1645 1261TIP3 H268889 12.101 8.716 13.308 2.2596 -0.8698 -1.6082 1262TIP3 OH268890 2.955 0.750 4.500 -0.1749 -0.1726 -0.1238 1262TIP3 H168891 2.987 0.822 4.446 0.0942 -1.0651 -1.2048 1262TIP3 H268892 2.975 0.672 4.449 -1.4150 -0.9468 0.5252 1263TIP3 OH268893 4.006 9.913 13.950 -0.2029 0.2211 0.0666 1263TIP3 H168894 3.979 9.829 13.913 0.4655 0.0397 -0.0229 1263TIP3 H268895 4.100 9.904 13.964 0.1425 1.4195 -1.2362 1264TIP3 OH268896 12.102 9.235 0.417 0.1435 0.0508 0.2110 1264TIP3 H168897 12.106 9.150 0.461 0.1828 1.3293 2.9057 1264TIP3 H268898 12.021 9.233 0.367 0.4025 -1.7443 -0.1704 1265TIP3 OH268899 8.259 8.265 2.394 0.6591 -0.4179 0.1953 1265TIP3 H168900 8.236 8.348 2.436 2.6870 0.4829 -0.3273 1265TIP3 H268901 8.176 8.228 2.365 -0.3043 1.4215 0.4824 1266TIP3 OH268902 8.442 10.551 0.958 -0.5421 -0.2407 0.4697 1266TIP3 H168903 8.411 10.468 0.993 0.3645 -1.2972 -1.1209 1266TIP3 H268904 8.530 10.532 0.924 -0.6411 1.1563 -0.6733 1267TIP3 OH268905 5.859 9.929 2.902 0.0674 -0.5319 0.7290 1267TIP3 H168906 5.954 9.928 2.898 0.1116 -1.0258 1.7475 1267TIP3 H268907 5.831 9.877 2.827 0.5541 0.5269 -0.2215 1268TIP3 OH268908 1.635 1.425 2.827 -0.0609 -0.6866 -0.3637 1268TIP3 H168909 1.593 1.342 2.805 1.7951 -2.1769 1.4425 1268TIP3 H268910 1.570 1.471 2.881 -1.3965 -0.5689 -1.9992 1269TIP3 OH268911 5.602 5.934 0.805 0.4551 -0.2086 0.0188 1269TIP3 H168912 5.516 5.975 0.792 -0.1122 -0.1030 3.2849 1269TIP3 H268913 5.587 5.841 0.787 -0.3708 -0.1876 0.5301 1270TIP3 OH268914 12.251 3.951 13.947 -0.2689 -0.2004 -0.3651 1270TIP3 H168915 12.218 4.036 13.916 1.7688 0.7586 -0.1100 1270TIP3 H268916 12.196 3.886 13.903 -2.9177 1.2178 0.6389 1271TIP3 OH268917 12.046 6.813 5.831 0.2213 0.0885 -0.0129 1271TIP3 H168918 11.961 6.851 5.854 0.5496 0.2127 1.0104 1271TIP3 H268919 12.087 6.880 5.776 -0.1990 0.1749 -0.2275 1272TIP3 OH268920 9.863 0.120 3.836 -0.3638 0.6409 -0.3443 1272TIP3 H168921 9.956 0.095 3.833 -0.9808 -1.8403 -1.5075 1272TIP3 H268922 9.850 0.153 3.925 1.5786 0.9289 -0.1101 1273TIP3 OH268923 11.706 4.011 2.984 -0.4756 -0.1357 -0.4475 1273TIP3 H168924 11.656 4.063 2.922 -1.2584 0.2095 0.4400 1273TIP3 H268925 11.639 3.961 3.032 0.2244 -1.7526 -1.0705 1274TIP3 OH268926 11.338 4.676 0.285 -0.3633 -0.1621 0.3684 1274TIP3 H168927 11.339 4.703 0.193 -0.6212 -0.2281 0.3446 1274TIP3 H268928 11.389 4.743 0.330 2.0581 -1.5226 -0.1817 1275TIP3 OH268929 11.294 2.942 2.435 0.0418 0.2595 0.6142 1275TIP3 H168930 11.290 3.037 2.434 -0.6284 0.2878 2.4755 1275TIP3 H268931 11.210 2.914 2.472 -0.2417 -1.1215 -0.9583 1276TIP3 OH268932 4.281 9.340 10.041 0.7644 0.0521 0.5625 1276TIP3 H168933 4.334 9.420 10.048 1.3883 -0.3168 0.0745 1276TIP3 H268934 4.252 9.339 9.950 1.0586 -0.4695 0.4746 1277TIP3 OH268935 4.774 8.505 4.845 0.2231 0.3442 0.1239 1277TIP3 H168936 4.748 8.453 4.922 -0.1779 -1.5632 -1.2405 1277TIP3 H268937 4.870 8.501 4.845 0.1982 -0.6846 -0.1084 1278TIP3 OH268938 9.168 6.054 12.517 -0.3832 -0.1142 0.1407 1278TIP3 H168939 9.191 6.031 12.427 -0.2021 0.4693 0.0323 1278TIP3 H268940 9.078 6.087 12.512 0.0638 1.1468 -0.0535 1279TIP3 OH268941 0.633 3.809 9.562 -0.8576 -0.6879 -0.1125 1279TIP3 H168942 0.600 3.885 9.610 -1.3637 -0.9899 0.0264 1279TIP3 H268943 0.642 3.839 9.472 -0.9667 -0.4385 -0.0401 1280TIP3 OH268944 2.289 0.775 10.887 -0.4776 0.5685 0.5483 1280TIP3 H168945 2.349 0.717 10.840 -1.6682 -0.6905 0.5384 1280TIP3 H268946 2.339 0.806 10.962 1.1116 1.7819 -0.9192 1281TIP3 OH268947 8.651 11.047 4.016 -0.4720 -0.5707 0.5067 1281TIP3 H168948 8.589 11.058 3.945 -0.6365 -0.5596 0.6502 1281TIP3 H268949 8.648 11.130 4.064 -2.3082 -1.4363 2.0654 1282TIP3 OH268950 0.418 7.562 12.609 -0.2896 -0.0848 0.0255 1282TIP3 H168951 0.489 7.585 12.669 -0.5041 0.5392 0.0410 1282TIP3 H268952 0.339 7.592 12.653 -0.5201 -0.3201 -0.2259 1283TIP3 OH268953 6.658 8.979 12.224 0.1090 -0.0176 0.2465 1283TIP3 H168954 6.718 8.905 12.223 0.5761 0.3269 1.2806 1283TIP3 H268955 6.684 9.030 12.301 -0.0122 1.3664 -0.5874 1284TIP3 OH268956 2.017 1.133 1.702 0.1393 -0.0975 -0.5730 1284TIP3 H168957 1.955 1.093 1.641 -0.4671 0.1242 -0.1124 1284TIP3 H268958 2.062 1.058 1.742 -0.0949 -0.2719 -0.6360 1285TIP3 OH268959 0.361 11.076 1.013 -0.1783 -0.3634 0.5779 1285TIP3 H168960 0.293 11.139 1.036 -0.0317 -0.8915 2.7610 1285TIP3 H268961 0.319 11.016 0.952 -0.9383 0.6619 0.0581 1286TIP3 OH268962 1.299 6.659 11.576 0.4878 -0.5144 -0.2418 1286TIP3 H168963 1.207 6.644 11.554 0.9490 0.5638 -3.3807 1286TIP3 H268964 1.348 6.613 11.509 2.1154 2.1804 -1.0608 1287TIP3 OH268965 4.849 7.772 10.767 0.7401 0.8323 0.3704 1287TIP3 H168966 4.925 7.741 10.719 0.0410 2.5319 -2.0365 1287TIP3 H268967 4.782 7.705 10.752 0.9558 0.6378 0.2681 1288TIP3 OH268968 10.490 4.132 10.148 -0.3256 0.0909 0.1726 1288TIP3 H168969 10.478 4.072 10.222 0.3958 -0.1584 0.0922 1288TIP3 H268970 10.564 4.187 10.174 0.3082 -0.3766 -0.6015 1289TIP3 OH268971 7.870 2.074 0.615 0.1759 -0.1727 -0.1476 1289TIP3 H168972 7.871 2.102 0.523 0.3344 -0.3626 -0.2038 1289TIP3 H268973 7.794 2.016 0.622 1.4399 -1.9930 -0.7103 1290TIP3 OH268974 4.111 3.132 11.770 -0.1263 -0.1017 0.2208 1290TIP3 H168975 4.091 3.058 11.713 0.4419 -0.2505 0.2137 1290TIP3 H268976 4.206 3.139 11.768 -0.1365 0.2197 0.7422 1291TIP3 OH268977 2.578 11.586 11.475 0.3641 -0.2282 -0.2242 1291TIP3 H168978 2.487 11.593 11.447 0.1234 0.6450 0.7153 1291TIP3 H268979 2.598 11.672 11.513 0.4875 -1.4579 2.7516 1292TIP3 OH268980 3.600 9.752 2.021 -0.7827 0.2735 0.4748 1292TIP3 H168981 3.563 9.681 2.073 -0.7085 1.0504 1.6228 1292TIP3 H268982 3.583 9.831 2.072 -2.6521 1.3800 -1.6826 1293TIP3 OH268983 8.737 1.876 3.353 0.5438 -0.0876 -0.4092 1293TIP3 H168984 8.789 1.846 3.427 -1.4598 -0.0047 1.1154 1293TIP3 H268985 8.786 1.950 3.317 1.2038 0.3408 1.2959 1294TIP3 OH268986 2.129 3.454 9.520 -0.1337 -0.1428 -0.2108 1294TIP3 H168987 2.070 3.525 9.545 -0.5017 -0.9166 1.2265 1294TIP3 H268988 2.073 3.387 9.483 -0.1684 -0.7721 0.9203 1295TIP3 OH268989 7.307 2.194 9.576 0.5229 -0.1675 -1.0606 1295TIP3 H168990 7.387 2.228 9.537 0.6241 1.5801 0.5757 1295TIP3 H268991 7.236 2.240 9.531 0.5408 0.1012 -0.8134 1296TIP3 OH268992 5.660 0.742 12.452 -0.3024 -0.2480 -0.0668 1296TIP3 H168993 5.683 0.688 12.376 -1.4421 -1.4728 0.4148 1296TIP3 H268994 5.734 0.802 12.462 -0.4301 0.4269 -2.5368 1297TIP3 OH268995 5.958 6.945 11.501 -0.0017 0.6532 0.0980 1297TIP3 H168996 6.008 6.871 11.536 0.8696 0.6889 -1.0364 1297TIP3 H268997 5.876 6.943 11.551 0.5837 -0.1987 1.0834 1298TIP3 OH268998 0.937 11.635 4.843 0.2558 0.2050 -0.8378 1298TIP3 H168999 1.025 11.665 4.823 0.0267 1.5860 0.0821 1298TIP3 H269000 0.919 11.669 4.931 -1.8093 1.4706 -1.6676 1299TIP3 OH269001 5.422 9.205 1.850 0.0612 -0.3864 0.0826 1299TIP3 H169002 5.508 9.195 1.807 0.7179 0.2427 1.2190 1299TIP3 H269003 5.393 9.292 1.824 1.3176 0.7832 2.3211 1300TIP3 OH269004 5.100 4.219 2.089 -0.6409 -0.6305 -0.4048 1300TIP3 H169005 5.096 4.314 2.101 -0.9064 -0.5896 -0.8006 1300TIP3 H269006 5.040 4.202 2.016 0.5077 -0.9154 -1.3256 1301TIP3 OH269007 8.523 0.243 4.108 0.3050 0.1205 -0.4390 1301TIP3 H169008 8.587 0.314 4.117 0.5500 -0.0751 -0.6377 1301TIP3 H269009 8.460 0.276 4.043 1.1913 -0.3994 -1.5821 1302TIP3 OH269010 5.201 3.223 9.648 -0.5006 0.3887 -0.2480 1302TIP3 H169011 5.224 3.171 9.571 0.2315 -0.0534 0.2454 1302TIP3 H269012 5.205 3.313 9.618 1.5074 0.3229 -0.3406 1303TIP3 OH269013 5.209 1.848 10.526 -0.6486 -0.2407 0.2141 1303TIP3 H169014 5.188 1.849 10.432 0.7937 -0.9914 -0.1459 1303TIP3 H269015 5.302 1.872 10.530 -0.9691 0.8677 1.5477 1304TIP3 OH269016 5.572 4.330 10.632 -0.0582 0.0468 -0.2928 1304TIP3 H169017 5.649 4.386 10.621 -0.2841 0.4078 -0.0629 1304TIP3 H269018 5.533 4.359 10.715 0.1282 -0.8265 0.1089 1305TIP3 OH269019 10.771 11.029 9.811 0.5608 0.5207 -0.8527 1305TIP3 H169020 10.812 10.972 9.875 -0.6870 0.3176 -0.2071 1305TIP3 H269021 10.806 11.000 9.727 0.9916 -0.2684 -0.4065 1306TIP3 OH269022 5.279 8.427 3.748 0.2101 -0.2466 0.2526 1306TIP3 H169023 5.358 8.467 3.712 0.5897 1.8875 3.1062 1306TIP3 H269024 5.208 8.468 3.700 0.7435 0.1591 -0.2123 1307TIP3 OH269025 3.760 10.014 2.866 -0.1977 0.2010 -0.6914 1307TIP3 H169026 3.809 9.939 2.831 0.0592 0.0883 -0.1057 1307TIP3 H269027 3.826 10.069 2.907 -0.6269 -0.3534 0.8190 1308TIP3 OH269028 11.924 3.978 1.801 0.1496 -0.7679 0.4525 1308TIP3 H169029 11.855 3.963 1.737 0.9629 -0.1208 -0.6284 1308TIP3 H269030 11.975 4.050 1.763 0.5505 -0.2502 1.9309 1309TIP3 OH269031 11.244 8.719 10.824 0.2630 -0.4591 -0.3660 1309TIP3 H169032 11.247 8.788 10.891 -0.1763 -1.9625 1.2945 1309TIP3 H269033 11.335 8.702 10.803 0.3575 1.1726 -1.4341 1310TIP3 OH269034 11.630 3.231 11.339 -0.1697 0.3434 0.4199 1310TIP3 H169035 11.569 3.301 11.362 1.1724 2.6474 -2.3851 1310TIP3 H269036 11.577 3.170 11.288 -0.5631 1.3863 -0.4568 1311TIP3 OH269037 4.918 3.602 10.102 -0.2870 -0.7971 -0.0485 1311TIP3 H169038 4.924 3.512 10.068 -0.7426 -0.2636 -1.6398 1311TIP3 H269039 4.980 3.652 10.048 0.5462 -0.2817 1.3430 1312TIP3 OH269040 7.645 5.556 5.004 0.7345 0.0496 0.4425 1312TIP3 H169041 7.733 5.521 5.021 1.0987 -0.1777 -1.5837 1312TIP3 H269042 7.637 5.631 5.062 2.2554 0.0491 0.6993 1313TIP3 OH269043 11.530 11.002 12.006 0.2613 0.7015 0.5363 1313TIP3 H169044 11.553 11.020 11.915 0.5993 2.3596 0.9279 1313TIP3 H269045 11.602 10.947 12.038 -0.1266 -0.3425 -0.3260 1314TIP3 OH269046 11.240 10.699 1.927 0.2414 0.5197 0.0595 1314TIP3 H169047 11.171 10.739 1.979 -0.1655 -0.3798 0.2274 1314TIP3 H269048 11.302 10.664 1.991 -0.2964 -0.6523 -0.0394 1315TIP3 OH269049 10.169 0.064 13.158 0.5795 1.2245 0.4506 1315TIP3 H169050 10.104 0.127 13.126 -0.2740 0.3016 0.3058 1315TIP3 H269051 10.117 12.252 13.192 1.5141 -0.3181 -1.2052 1316TIP3 OH269052 5.650 1.679 12.270 -0.6145 0.1034 0.3925 1316TIP3 H169053 5.687 1.638 12.193 -0.2619 0.7358 0.2190 1316TIP3 H269054 5.557 1.688 12.251 -0.6923 -0.5983 0.4313 1317TIP3 OH269055 7.098 3.151 13.184 0.4331 0.1142 -0.3867 1317TIP3 H169056 7.166 3.216 13.167 0.1193 1.2640 2.2223 1317TIP3 H269057 7.100 3.138 13.279 -2.4822 -0.3741 -0.2910 1318TIP3 OH269058 1.188 4.429 9.459 -0.1328 0.0179 0.4523 1318TIP3 H169059 1.151 4.475 9.535 0.3865 -0.5891 1.0922 1318TIP3 H269060 1.140 4.347 9.454 -0.1281 0.0320 0.1577 1319TIP3 OH269061 10.830 8.076 11.257 -0.0594 -0.4356 -0.6095 1319TIP3 H169062 10.848 8.052 11.348 1.3992 -0.1965 -0.8032 1319TIP3 H269063 10.857 8.168 11.251 -1.2839 -0.0822 -1.0030 1320TIP3 OH269064 12.068 2.847 5.001 -0.5230 -0.3816 -0.3922 1320TIP3 H169065 12.001 2.787 5.035 -0.3468 -0.4138 -0.0999 1320TIP3 H269066 12.150 2.815 5.038 -0.4715 0.2488 0.0520 1321TIP3 OH269067 1.033 7.932 1.508 -0.0210 -0.4305 0.1318 1321TIP3 H169068 1.065 7.966 1.424 -0.1584 0.0406 0.2700 1321TIP3 H269069 1.112 7.906 1.555 0.0204 -1.3134 -0.4011 1322TIP3 OH269070 4.169 6.084 9.847 0.0289 0.0568 0.5017 1322TIP3 H169071 4.188 6.106 9.755 -0.5498 -1.1624 0.0673 1322TIP3 H269072 4.203 5.995 9.857 -0.5757 -0.0919 1.2655 1323TIP3 OH269073 10.494 2.100 13.163 -0.6159 0.3670 -0.0868 1323TIP3 H169074 10.414 2.062 13.129 0.2199 -0.2046 -1.5148 1323TIP3 H269075 10.531 2.032 13.220 -1.6044 1.0115 1.3843 1324TIP3 OH269076 5.688 4.980 13.523 -0.0322 0.3876 -0.3760 1324TIP3 H169077 5.632 5.058 13.515 -0.3455 0.6713 3.1704 1324TIP3 H269078 5.629 4.906 13.511 -0.6934 0.7094 0.7797 1325TIP3 OH269079 5.625 6.261 9.613 0.1153 0.4111 0.3704 1325TIP3 H169080 5.697 6.255 9.550 -0.3646 0.2060 -0.1740 1325TIP3 H269081 5.555 6.304 9.563 -0.4136 -0.1324 0.6358 1326TIP3 OH269082 8.756 5.049 11.346 0.8422 0.5517 -0.4454 1326TIP3 H169083 8.760 5.005 11.261 2.1367 -1.7453 0.6995 1326TIP3 H269084 8.684 5.111 11.338 -2.1483 -2.7229 -1.8056 1327TIP3 OH269085 7.262 11.662 4.578 -0.1909 0.2009 -0.1830 1327TIP3 H169086 7.268 11.665 4.483 -0.9080 0.4557 -0.2246 1327TIP3 H269087 7.277 11.753 4.606 -0.6398 0.2455 -0.0911 1328TIP3 OH269088 2.414 11.396 11.726 -0.2406 -0.5961 0.2967 1328TIP3 H169089 2.423 11.304 11.750 -0.8412 -0.7190 0.0692 1328TIP3 H269090 2.378 11.394 11.637 -0.5816 -0.1375 0.4225 1329TIP3 OH269091 8.869 10.066 8.604 0.5623 -0.2324 0.2304 1329TIP3 H169092 8.881 10.086 8.511 1.9455 0.0763 0.4613 1329TIP3 H269093 8.779 10.033 8.609 0.8852 -1.5117 -1.4191 1330TIP3 OH269094 1.726 10.337 3.278 0.2238 0.3341 0.1080 1330TIP3 H169095 1.696 10.258 3.235 -0.3335 0.7177 -0.2153 1330TIP3 H269096 1.767 10.389 3.209 -0.8984 1.0631 -0.0360 1331TIP3 OH269097 3.125 5.164 0.335 -0.3746 0.3038 -0.2270 1331TIP3 H169098 3.073 5.197 0.261 -0.4737 -0.9597 -0.7475 1331TIP3 H269099 3.154 5.077 0.307 0.1019 0.0503 0.9865 1332TIP3 OH269100 11.976 7.192 11.012 -0.4386 -0.0146 -0.0465 1332TIP3 H169101 11.971 7.192 10.917 -0.2878 -1.6792 -0.0875 1332TIP3 H269102 12.023 7.111 11.034 -1.5956 -0.3387 1.4609 1333TIP3 OH269103 10.070 9.768 9.147 0.2675 -0.7277 0.2367 1333TIP3 H169104 10.064 9.742 9.055 -0.3090 -0.9460 0.3334 1333TIP3 H269105 9.982 9.797 9.170 0.4449 -0.5305 0.6807 1334TIP3 OH269106 9.236 8.685 1.261 -0.4455 0.3262 0.2015 1334TIP3 H169107 9.302 8.616 1.255 -1.9175 -1.0866 -0.3622 1334TIP3 H269108 9.238 8.727 1.175 0.4850 1.0594 0.5608 1335TIP3 OH269109 3.135 1.856 4.667 -0.0730 0.0442 -0.5659 1335TIP3 H169110 3.205 1.908 4.708 -0.7231 0.2384 0.3275 1335TIP3 H269111 3.062 1.917 4.660 -0.2631 -0.2476 -1.2205 1336TIP3 OH269112 3.461 0.677 2.048 -0.0843 0.1303 -0.7255 1336TIP3 H169113 3.523 0.742 2.080 0.4810 -0.2916 -0.9446 1336TIP3 H269114 3.482 0.598 2.098 -1.1237 0.2519 -0.0643 1337TIP3 OH269115 0.629 0.847 0.111 0.1364 0.5470 0.5224 1337TIP3 H169116 0.544 0.804 0.099 0.2358 0.8324 -1.5835 1337TIP3 H269117 0.692 0.776 0.117 -0.0900 0.3569 0.6639 1338TIP3 OH269118 8.198 1.039 9.603 0.4659 -0.1693 -0.1308 1338TIP3 H169119 8.167 1.063 9.515 -1.8608 2.2747 1.1995 1338TIP3 H269120 8.155 0.955 9.621 1.7892 -1.2379 -1.6304 1339TIP3 OH269121 7.628 3.952 3.647 0.8766 0.1198 0.1618 1339TIP3 H169122 7.576 3.998 3.581 1.3323 0.2955 -0.0762 1339TIP3 H269123 7.563 3.911 3.704 0.4490 1.4412 0.6702 1340TIP3 OH269124 1.207 8.205 10.879 0.4982 0.1188 0.1284 1340TIP3 H169125 1.217 8.274 10.945 -1.9332 0.3596 0.3548 1340TIP3 H269126 1.138 8.237 10.821 -0.1872 -1.7917 -0.1961 1341TIP3 OH269127 6.422 8.390 9.787 -0.0816 0.6689 0.0640 1341TIP3 H169128 6.458 8.361 9.703 1.2008 0.6174 0.6210 1341TIP3 H269129 6.466 8.336 9.852 1.1151 2.6709 0.9988 1342TIP3 OH269130 11.421 4.691 12.177 -0.3284 0.4289 0.1512 1342TIP3 H169131 11.463 4.747 12.112 2.2990 -2.0730 -0.5174 1342TIP3 H269132 11.468 4.711 12.259 -1.3501 1.1815 0.5774 1343TIP3 OH269133 5.871 5.101 9.327 -0.4961 0.1433 0.1325 1343TIP3 H169134 5.928 5.037 9.284 -0.2046 0.5038 -0.0223 1343TIP3 H269135 5.912 5.117 9.412 -1.9097 -1.7633 1.2667 1344TIP3 OH269136 2.804 10.165 11.930 0.0224 -0.1535 -0.1438 1344TIP3 H169137 2.794 10.106 11.855 -0.5787 0.4505 -0.5498 1344TIP3 H269138 2.878 10.221 11.907 -0.8284 0.7460 -0.7914 1345TIP3 OH269139 3.234 4.328 13.816 -0.1033 0.3382 -0.3624 1345TIP3 H169140 3.178 4.381 13.872 0.0521 0.7331 -0.5764 1345TIP3 H269141 3.273 4.264 13.875 0.6075 1.1908 0.1218 1346TIP3 OH269142 7.190 9.242 0.161 0.4709 0.2750 -0.5215 1346TIP3 H169143 7.216 9.162 0.114 0.2205 -1.0494 1.4543 1346TIP3 H269144 7.266 9.264 0.214 0.5714 1.4425 -1.1347 1347TIP3 OH269145 3.343 2.654 13.586 -0.7178 -0.3425 -0.2424 1347TIP3 H169146 3.343 2.713 13.662 -1.7863 0.0028 -0.4860 1347TIP3 H269147 3.415 2.593 13.603 1.1594 1.6544 -0.4816 1348TIP3 OH269148 10.662 4.118 9.909 -0.2976 0.0286 0.6217 1348TIP3 H169149 10.747 4.081 9.933 -0.1900 -1.5023 -1.7454 1348TIP3 H269150 10.598 4.057 9.944 -0.3013 -0.1315 0.3406 1349TIP3 OH269151 7.921 6.360 11.259 0.0838 -0.0330 0.5399 1349TIP3 H169152 7.918 6.307 11.179 -0.9710 0.9696 -0.1088 1349TIP3 H269153 7.832 6.392 11.270 0.4181 0.5609 1.6359 1350TIP3 OH269154 6.766 4.298 11.024 0.0653 -0.1491 -0.6795 1350TIP3 H169155 6.749 4.237 10.952 -1.6191 -0.4931 -0.0541 1350TIP3 H269156 6.703 4.273 11.091 1.1112 0.6309 0.6385 1351TIP3 OH269157 1.364 12.093 11.089 -0.1914 0.3762 -0.5478 1351TIP3 H169158 1.381 12.057 11.002 1.4538 -1.8425 0.5877 1351TIP3 H269159 1.447 12.132 11.116 -0.2645 -0.1769 0.5422 1352TIP3 OH269160 1.056 10.849 3.972 -0.6199 -0.3531 0.0784 1352TIP3 H169161 1.056 10.945 3.970 0.5372 -0.3090 -2.9909 1352TIP3 H269162 0.964 10.825 3.962 -0.7629 0.4617 -0.6428 1353TIP3 OH269163 0.553 6.552 13.265 0.1191 -0.3839 0.1089 1353TIP3 H169164 0.609 6.588 13.334 -1.1605 -0.5964 1.3068 1353TIP3 H269165 0.614 6.524 13.197 1.2670 2.1868 -0.0060 1354TIP3 OH269166 7.737 9.457 3.717 0.6556 0.1997 0.6376 1354TIP3 H169167 7.667 9.508 3.677 -0.7145 -1.2908 1.0229 1354TIP3 H269168 7.724 9.466 3.811 1.2077 0.1885 0.7212 1355TIP3 OH269169 4.326 1.208 5.167 0.2174 0.2627 -0.1583 1355TIP3 H169170 4.242 1.164 5.165 -0.3644 1.3547 -0.4471 1355TIP3 H269171 4.389 1.139 5.190 -0.7527 -0.5414 0.1422 1356TIP3 OH269172 5.417 5.552 14.123 0.5164 -0.0759 -0.3136 1356TIP3 H169173 5.386 5.642 14.111 -2.0982 -0.8360 -0.0050 1356TIP3 H269174 5.360 5.516 14.191 1.5897 -1.9414 -0.3192 1357TIP3 OH269175 5.876 9.480 0.285 -0.2135 0.1429 -0.3247 1357TIP3 H169176 5.787 9.507 0.307 -1.3356 -0.9076 -3.1600 1357TIP3 H269177 5.873 9.384 0.286 1.1128 0.0865 0.2725 1358TIP3 OH269178 7.608 11.166 2.722 0.0471 -0.2719 0.2893 1358TIP3 H169179 7.684 11.208 2.763 1.3606 -2.3261 0.1197 1358TIP3 H269180 7.611 11.195 2.631 1.0493 -0.7967 0.1304 1359TIP3 OH269181 7.583 1.998 14.198 0.1114 -0.3975 -0.6884 1359TIP3 H169182 7.571 1.928 14.133 0.2159 -0.7472 -0.3386 1359TIP3 H269183 7.657 2.049 14.165 -0.1350 -0.2936 -1.0832 1360TIP3 OH269184 8.682 9.062 1.836 0.0876 -0.0347 -0.4603 1360TIP3 H169185 8.744 9.008 1.787 1.9016 0.0432 1.5857 1360TIP3 H269186 8.679 9.022 1.923 -1.9557 0.6095 -0.1730 1361TIP3 OH269187 1.501 3.091 10.081 0.1569 0.4933 0.4286 1361TIP3 H169188 1.449 3.044 10.146 -0.3705 1.2433 0.5474 1361TIP3 H269189 1.538 3.165 10.128 1.2125 0.0721 0.3048 1362TIP3 OH269190 1.369 7.852 2.812 0.3015 0.0698 0.0706 1362TIP3 H169191 1.379 7.781 2.876 0.2599 0.4532 0.5030 1362TIP3 H269192 1.397 7.813 2.729 -0.5070 -0.7035 0.1459 1363TIP3 OH269193 5.733 1.056 9.971 0.8655 -0.4400 -0.5084 1363TIP3 H169194 5.646 1.015 9.969 1.4277 -1.8367 0.7396 1363TIP3 H269195 5.740 1.090 10.060 2.2255 -1.9054 -0.0094 1364TIP3 OH269196 8.160 3.745 4.215 -0.9245 0.0466 0.0362 1364TIP3 H169197 8.251 3.737 4.246 -0.6917 -0.5861 -0.7763 1364TIP3 H269198 8.117 3.797 4.283 -0.0734 -0.0548 0.6820 1365TIP3 OH269199 2.226 8.905 3.874 -0.7325 0.7820 -0.2370 1365TIP3 H169200 2.147 8.851 3.882 -1.9109 2.2226 -1.4976 1365TIP3 H269201 2.237 8.918 3.780 -1.0831 3.4807 0.0163 1366TIP3 OH269202 2.038 6.618 3.957 -0.1777 0.0130 -0.6240 1366TIP3 H169203 1.991 6.542 3.990 0.7931 -0.6951 -0.8342 1366TIP3 H269204 1.982 6.653 3.887 -0.7853 -0.3103 -0.2996 1367TIP3 OH269205 10.237 0.871 4.871 -1.0357 0.0831 0.0177 1367TIP3 H169206 10.145 0.844 4.865 -1.3582 0.1769 3.1125 1367TIP3 H269207 10.236 0.953 4.919 0.7430 -0.8947 1.8908 1368TIP3 OH269208 2.035 2.192 13.541 -0.3566 0.6208 -0.2355 1368TIP3 H169209 2.060 2.131 13.472 0.9804 0.7397 0.1152 1368TIP3 H269210 2.027 2.277 13.498 -1.3734 0.3757 -0.5652 1369TIP3 OH269211 9.351 10.339 10.359 -0.0322 -0.3533 0.2725 1369TIP3 H169212 9.324 10.426 10.330 1.7228 0.0210 -0.4230 1369TIP3 H269213 9.323 10.333 10.450 -0.6060 0.7380 0.1791 1370TIP3 OH269214 2.460 6.684 10.841 -0.0554 0.6797 -0.2478 1370TIP3 H169215 2.472 6.755 10.905 -1.7418 -0.4302 1.3985 1370TIP3 H269216 2.519 6.615 10.871 -1.4259 -0.1476 0.6627 1371TIP3 OH269217 5.014 6.364 11.735 0.2434 -0.0299 0.0213 1371TIP3 H169218 4.985 6.300 11.669 0.1326 -0.4930 0.5169 1371TIP3 H269219 5.008 6.449 11.690 -0.5081 -0.2661 -0.3385 1372TIP3 OH269220 10.924 6.646 1.785 0.6979 -0.4010 -0.3616 1372TIP3 H169221 10.998 6.639 1.845 1.3721 -0.0574 -1.1297 1372TIP3 H269222 10.964 6.648 1.698 0.0199 2.5269 -0.7256 1373TIP3 OH269223 0.657 4.909 12.255 0.6260 0.2162 0.4650 1373TIP3 H169224 0.649 4.971 12.182 -0.9886 1.9617 2.0154 1373TIP3 H269225 0.733 4.940 12.304 0.8689 -0.1125 0.3001 1374TIP3 OH269226 11.684 8.065 3.120 0.4631 0.3661 -0.9117 1374TIP3 H169227 11.596 8.087 3.088 0.3649 -0.4121 -1.2094 1374TIP3 H269228 11.719 8.004 3.055 0.1081 -1.5481 0.5954 1375TIP3 OH269229 8.718 1.911 2.142 -0.2132 -0.1599 -0.3245 1375TIP3 H169230 8.767 1.869 2.213 0.5132 1.0270 -0.0943 1375TIP3 H269231 8.661 1.841 2.108 -0.1296 -0.9213 1.0018 1376TIP3 OH269232 11.701 6.924 11.511 0.3062 0.0882 -0.5114 1376TIP3 H169233 11.622 6.910 11.460 -0.7431 -0.4030 1.1763 1376TIP3 H269234 11.688 7.009 11.553 -0.6291 -1.1615 1.9081 1377TIP3 OH269235 8.185 8.988 3.930 0.3519 0.5054 0.2744 1377TIP3 H169236 8.277 9.003 3.954 0.3683 0.5827 0.1662 1377TIP3 H269237 8.141 8.967 4.012 0.5004 0.3016 0.3025 1378TIP3 OH269238 8.380 0.111 2.780 -0.3041 -0.0682 -0.1390 1378TIP3 H169239 8.462 0.065 2.799 -1.2740 -1.3988 1.1025 1378TIP3 H269240 8.382 0.189 2.837 0.4831 0.3935 -0.7906 1379TIP3 OH269241 11.656 5.830 13.894 -0.0090 -0.1830 0.6196 1379TIP3 H169242 11.742 5.841 13.854 -0.7611 -0.9052 -1.3266 1379TIP3 H269243 11.598 5.810 13.820 -2.0673 1.3943 1.7230 1380TIP3 OH269244 8.395 0.203 10.400 0.4734 -0.1182 -0.0379 1380TIP3 H169245 8.461 0.263 10.432 1.3211 -0.2514 -1.4792 1380TIP3 H269246 8.427 0.116 10.426 -1.2912 -0.0198 3.0376 1381TIP3 OH269247 8.468 9.685 13.996 -0.4341 0.6012 0.3249 1381TIP3 H169248 8.482 9.702 13.903 -1.5199 -2.0497 -0.4261 1381TIP3 H269249 8.510 9.758 14.040 -1.5671 3.0154 -2.2757 1382TIP3 OH269250 8.076 0.161 10.126 -0.1051 -0.0360 0.4966 1382TIP3 H169251 8.112 0.093 10.069 0.7649 -0.9992 2.1140 1382TIP3 H269252 8.093 0.129 10.215 -1.8472 1.1662 1.3206 1383TIP3 OH269253 5.666 11.879 1.425 -0.4682 -0.4967 -0.6430 1383TIP3 H169254 5.752 11.874 1.384 0.2894 -0.4145 0.8683 1383TIP3 H269255 5.673 11.824 1.503 -1.9636 -0.9216 -0.7761 1384TIP3 OH269256 2.374 9.667 2.673 -0.2090 -0.1442 0.2294 1384TIP3 H169257 2.425 9.591 2.645 0.4263 0.1598 0.5504 1384TIP3 H269258 2.398 9.736 2.612 -0.3394 -0.0320 0.3046 1385TIP3 OH269259 11.568 3.355 0.258 1.0170 0.3966 0.0610 1385TIP3 H169260 11.646 3.304 0.232 -0.2937 -1.2197 -0.9071 1385TIP3 H269261 11.589 3.445 0.233 2.5263 -0.0178 -0.2896 1386TIP3 OH269262 0.700 3.398 1.590 -0.0897 -0.0533 0.3380 1386TIP3 H169263 0.619 3.437 1.555 -0.4509 0.6368 1.8736 1386TIP3 H269264 0.758 3.391 1.514 -1.8488 -1.3238 -0.9901 1387TIP3 OH269265 1.759 2.750 2.427 -0.0106 -0.2458 0.2136 1387TIP3 H169266 1.801 2.821 2.380 -0.1055 -0.0037 0.4929 1387TIP3 H269267 1.667 2.775 2.431 -0.3788 -1.2253 -1.2426 1388TIP3 OH269268 4.277 3.001 3.653 0.5109 -0.0543 0.1844 1388TIP3 H169269 4.280 3.054 3.733 0.6261 0.3966 -0.1156 1388TIP3 H269270 4.222 3.051 3.593 -0.5430 -0.9448 0.3664 1389TIP3 OH269271 7.322 8.882 9.151 0.2323 -0.0402 0.3855 1389TIP3 H169272 7.271 8.875 9.070 -0.6273 -3.8669 1.0673 1389TIP3 H269273 7.300 8.969 9.186 -1.5670 0.5923 -2.0399 1390TIP3 OH269274 9.846 6.633 8.331 -0.3478 -0.4205 0.0312 1390TIP3 H169275 9.933 6.649 8.369 0.5189 -0.9357 -1.6362 1390TIP3 H269276 9.793 6.706 8.362 0.8622 0.2859 0.5289 1391TIP3 OH269277 9.718 8.563 3.749 0.2407 0.0091 -0.0481 1391TIP3 H169278 9.698 8.512 3.671 1.1334 0.1403 -0.3787 1391TIP3 H269279 9.807 8.537 3.772 0.7992 1.5401 -0.3426 1392TIP3 OH269280 4.076 3.481 4.914 0.1247 0.0131 -0.0362 1392TIP3 H169281 4.155 3.445 4.952 0.1227 0.8426 0.7977 1392TIP3 H269282 4.004 3.438 4.961 0.1243 1.3367 1.2628 1393TIP3 OH269283 6.664 3.948 1.588 -0.1659 0.6190 0.4410 1393TIP3 H169284 6.720 4.025 1.574 0.4232 0.4554 1.7479 1393TIP3 H269285 6.719 3.874 1.564 -0.9630 0.5857 -1.5068 1394TIP3 OH269286 5.406 1.969 13.993 0.1845 -0.6292 -0.1336 1394TIP3 H169287 5.385 1.955 13.901 0.2238 -1.0525 -0.0791 1394TIP3 H269288 5.329 2.013 14.029 0.6291 0.5877 -0.6246 1395TIP3 OH269289 3.050 12.004 2.905 -0.1342 -0.1181 -0.2728 1395TIP3 H169290 3.115 11.961 2.961 -0.2979 0.6398 0.5228 1395TIP3 H269291 3.051 12.096 2.933 -1.2731 -0.0198 -0.5150 1396TIP3 OH269292 6.221 7.495 0.163 -0.2192 0.6106 0.6942 1396TIP3 H169293 6.204 7.588 0.152 0.5704 0.5566 -1.4245 1396TIP3 H269294 6.316 7.487 0.159 -0.3262 -0.4305 -1.0968 1397TIP3 OH269295 11.316 10.633 3.122 -0.1655 -0.1543 -0.3385 1397TIP3 H169296 11.299 10.572 3.194 2.3833 -0.7768 -0.1694 1397TIP3 H269297 11.251 10.702 3.134 -0.5637 -0.8203 1.9101 1398TIP3 OH269298 7.258 4.600 0.690 -0.4019 0.0119 0.7370 1398TIP3 H169299 7.332 4.624 0.634 -1.0067 -1.3695 -0.7151 1398TIP3 H269300 7.295 4.535 0.750 -0.2741 -0.1821 0.4527 1399TIP3 OH269301 2.462 10.007 2.083 -0.0641 -0.2246 0.0562 1399TIP3 H169302 2.396 9.962 2.031 -0.2893 0.9419 -0.6836 1399TIP3 H269303 2.544 9.989 2.036 -0.2306 0.5988 -0.5706 1400TIP3 OH269304 12.247 9.551 13.129 0.1477 0.1052 0.4232 1400TIP3 H169305 12.232 9.586 13.217 -0.1857 0.7455 0.1186 1400TIP3 H269306 12.243 9.628 13.071 -1.4217 -0.5255 -0.3533 1401TIP3 OH269307 10.404 0.344 9.407 -0.0527 0.2485 -0.0158 1401TIP3 H169308 10.353 0.356 9.487 1.5495 2.4497 0.7700 1401TIP3 H269309 10.492 0.372 9.430 0.4774 0.8971 -2.5233 1402TIP3 OH269310 11.789 6.975 3.301 -0.2552 -0.0037 0.3912 1402TIP3 H169311 11.809 7.006 3.389 0.2734 0.0161 0.2663 1402TIP3 H269312 11.859 7.011 3.246 0.1822 -1.1206 0.1876 1403TIP3 OH269313 3.731 5.025 12.141 0.5774 -0.4257 -0.1945 1403TIP3 H169314 3.744 5.103 12.088 0.6676 -0.8950 -0.8877 1403TIP3 H269315 3.820 4.994 12.159 0.5578 -0.0280 0.6076 1404TIP3 OH269316 11.333 8.284 10.806 -0.0828 -0.1068 -0.1778 1404TIP3 H169317 11.385 8.280 10.887 1.9783 0.9149 -1.3613 1404TIP3 H269318 11.288 8.368 10.811 0.3858 0.1527 -0.2817 1405TIP3 OH269319 6.188 10.929 13.937 0.6017 -0.0239 -0.5995 1405TIP3 H169320 6.220 10.854 13.888 -0.0533 0.3124 -1.5690 1405TIP3 H269321 6.147 10.891 14.015 0.5460 -0.6468 -0.9277 1406TIP3 OH269322 9.213 11.904 10.969 0.0687 -0.0456 0.5560 1406TIP3 H169323 9.214 11.844 10.894 1.3536 -0.1975 0.6643 1406TIP3 H269324 9.164 11.857 11.037 -0.7496 -0.0765 -0.0376 1407TIP3 OH269325 6.388 4.723 8.962 -0.3634 0.1261 -0.4689 1407TIP3 H169326 6.352 4.656 9.020 -0.6941 -0.5214 -1.3823 1407TIP3 H269327 6.432 4.785 9.020 0.8956 -1.4478 0.3265 1408TIP3 OH269328 10.030 0.468 4.768 0.4033 0.4145 0.3556 1408TIP3 H169329 9.998 0.511 4.689 -1.5457 1.0332 1.4249 1408TIP3 H269330 9.956 0.469 4.829 1.3181 -1.5207 1.6221 1409TIP3 OH269331 0.493 3.225 2.178 -0.0291 0.3663 0.0089 1409TIP3 H169332 0.557 3.236 2.108 -1.4723 0.3272 -1.3706 1409TIP3 H269333 0.450 3.311 2.184 -1.5701 -0.2927 -0.8869 1410TIP3 OH269334 1.707 8.571 3.018 0.1526 0.4633 1.0546 1410TIP3 H169335 1.767 8.503 2.987 -1.3927 -0.7624 0.6501 1410TIP3 H269336 1.684 8.544 3.107 0.1901 0.9249 1.2085 1411TIP3 OH269337 2.941 1.352 2.305 -0.1531 -0.3430 0.6662 1411TIP3 H169338 2.959 1.268 2.348 0.5041 -0.7920 -0.4427 1411TIP3 H269339 2.847 1.349 2.286 0.0251 -1.2471 -0.1881 1412TIP3 OH269340 1.555 11.217 4.171 -0.2539 0.1943 -0.3575 1412TIP3 H169341 1.625 11.155 4.154 -0.3924 -0.5129 1.4431 1412TIP3 H269342 1.595 11.286 4.225 -0.8024 0.0409 0.2691 1413TIP3 OH269343 4.882 2.402 4.152 1.0585 0.1947 0.4590 1413TIP3 H169344 4.900 2.435 4.240 0.6090 1.3522 0.1421 1413TIP3 H269345 4.879 2.481 4.097 -2.4801 -0.0036 0.0890 1414TIP3 OH269346 7.320 11.184 11.253 0.4243 0.0860 0.3488 1414TIP3 H169347 7.240 11.143 11.285 -1.6205 1.3196 -2.7888 1414TIP3 H269348 7.314 11.274 11.284 1.0813 -0.0387 0.8557 1415TIP3 OH269349 5.589 7.377 4.303 -0.0867 0.0945 0.3702 1415TIP3 H169350 5.544 7.448 4.257 -0.6497 -0.8179 -0.5338 1415TIP3 H269351 5.670 7.416 4.334 -0.6654 1.2912 0.4279 1416TIP3 OH269352 7.871 5.365 13.015 0.1885 0.2585 0.1879 1416TIP3 H169353 7.927 5.288 13.021 -0.2507 0.0458 2.3071 1416TIP3 H269354 7.784 5.334 13.038 -0.4440 0.9750 -1.1348 1417TIP3 OH269355 0.896 9.658 2.341 0.1229 0.3942 0.2158 1417TIP3 H169356 0.901 9.672 2.436 3.1415 -1.1376 0.4343 1417TIP3 H269357 0.962 9.717 2.305 1.7059 -1.6617 -0.4469 1418TIP3 OH269358 11.088 5.682 3.760 0.4543 -0.0592 -0.3442 1418TIP3 H169359 11.022 5.670 3.692 -1.0572 0.3546 0.9897 1418TIP3 H269360 11.122 5.771 3.746 -0.9875 0.6309 0.3562 1419TIP3 OH269361 1.693 6.440 12.871 -0.3518 -0.3320 -0.4588 1419TIP3 H169362 1.696 6.375 12.941 1.7995 0.0807 -0.1021 1419TIP3 H269363 1.759 6.410 12.808 0.4844 1.3241 -0.4204 1420TIP3 OH269364 1.122 2.498 12.987 -0.8495 0.5146 -0.2212 1420TIP3 H169365 1.118 2.525 13.079 -0.0817 1.5103 -0.4711 1420TIP3 H269366 1.193 2.549 12.949 -1.4036 0.4036 -1.4735 1421TIP3 OH269367 4.782 5.793 1.425 0.4650 0.3608 0.1731 1421TIP3 H169368 4.755 5.844 1.348 0.1618 1.6281 1.0832 1421TIP3 H269369 4.863 5.835 1.454 1.9163 -1.6061 -0.8188 1422TIP3 OH269370 3.110 5.499 12.451 -0.6698 0.0030 -0.1993 1422TIP3 H169371 3.050 5.427 12.433 1.1573 -1.3562 -1.2208 1422TIP3 H269372 3.156 5.514 12.368 -0.6953 2.0798 0.1078 1423TIP3 OH269373 3.929 4.560 1.912 0.4056 0.1673 0.2434 1423TIP3 H169374 3.954 4.603 1.830 -0.8032 2.0164 0.7679 1423TIP3 H269375 3.896 4.475 1.885 1.3581 0.1734 -1.0327 1424TIP3 OH269376 4.436 1.728 5.090 -0.1435 -0.4241 0.6721 1424TIP3 H169377 4.393 1.642 5.095 0.3937 -0.7049 0.5531 1424TIP3 H269378 4.476 1.740 5.176 -1.6658 0.4992 1.2970 1425TIP3 OH269379 10.003 5.886 1.392 0.0919 0.2260 -0.4626 1425TIP3 H169380 10.096 5.909 1.386 0.7389 -1.9884 0.1243 1425TIP3 H269381 9.971 5.938 1.466 1.3852 -0.4357 0.6203 1426TIP3 OH269382 3.193 5.174 12.427 -0.7764 0.1764 0.0243 1426TIP3 H169383 3.197 5.085 12.392 0.2528 0.2541 -0.0838 1426TIP3 H269384 3.267 5.219 12.386 -0.1121 0.5358 1.5477 1427TIP3 OH269385 6.818 8.260 9.478 -0.2122 -0.2532 0.1818 1427TIP3 H169386 6.801 8.178 9.526 1.4180 -1.4255 -1.1032 1427TIP3 H269387 6.783 8.328 9.535 -0.7545 -1.7641 1.7839 1428TIP3 OH269388 1.562 5.120 2.716 0.2312 -0.2788 0.8535 1428TIP3 H169389 1.641 5.173 2.706 0.5064 -1.0158 -1.3232 1428TIP3 H269390 1.492 5.185 2.730 0.5612 0.7459 -1.7116 1429TIP3 OH269391 11.626 3.182 1.111 0.7538 -0.3071 0.2073 1429TIP3 H169392 11.601 3.119 1.044 -0.5763 1.8408 -1.4375 1429TIP3 H269393 11.722 3.187 1.106 1.2056 -3.9808 2.1861 1430TIP3 OH269394 5.003 9.298 10.310 0.3834 0.1982 0.1523 1430TIP3 H169395 5.065 9.282 10.382 -0.2065 -0.7772 0.4615 1430TIP3 H269396 5.056 9.290 10.231 1.0041 1.0992 0.4529 1431TIP3 OH269397 9.189 6.545 2.001 0.0107 -0.1280 -0.0661 1431TIP3 H169398 9.174 6.639 2.009 -0.6822 -0.1856 -0.6152 1431TIP3 H269399 9.256 6.536 1.934 -0.0939 -0.0354 -0.1827 1432TIP3 OH269400 2.731 5.218 11.705 -0.0407 -0.1830 -0.7430 1432TIP3 H169401 2.722 5.132 11.746 -0.1384 0.5519 0.8371 1432TIP3 H269402 2.787 5.203 11.629 -1.2784 -1.9077 -1.3860 1433TIP3 OH269403 2.787 1.772 12.995 -0.2117 0.0175 -0.2339 1433TIP3 H169404 2.876 1.796 13.019 0.0171 -0.2036 -0.8382 1433TIP3 H269405 2.774 1.811 12.909 0.3479 -2.3535 -1.4808 1434TIP3 OH269406 1.899 0.422 9.356 -0.2920 0.1810 0.2194 1434TIP3 H169407 1.917 0.433 9.263 -1.3685 -0.5639 -0.0908 1434TIP3 H269408 1.933 0.335 9.377 -1.7595 -0.4723 0.0456 1435TIP3 OH269409 1.903 5.163 11.144 -0.5825 0.2949 -0.8375 1435TIP3 H169410 1.897 5.160 11.048 -0.7594 -0.3456 -0.8082 1435TIP3 H269411 1.985 5.211 11.161 -1.1945 1.5558 -1.2944 1436TIP3 OH269412 0.502 12.155 4.410 0.0317 -0.0152 -0.5455 1436TIP3 H169413 0.460 12.195 4.334 -2.6187 1.5054 1.5212 1436TIP3 H269414 0.567 12.219 4.438 -1.7489 1.3584 0.6801 1437TIP3 OH269415 11.657 6.773 13.002 -0.2628 -0.0337 -0.3917 1437TIP3 H169416 11.648 6.680 13.023 0.9076 -0.8153 -2.9885 1437TIP3 H269417 11.570 6.799 12.971 -0.3011 -0.5557 -0.7259 1438TIP3 OH269418 5.284 2.231 12.309 -0.2211 -0.8235 -1.2002 1438TIP3 H169419 5.211 2.182 12.347 0.8014 -1.0675 0.5805 1438TIP3 H269420 5.359 2.172 12.317 0.7990 0.5552 -0.0770 1439TIP3 OH269421 1.103 0.806 11.286 -0.4404 0.6065 -0.5108 1439TIP3 H169422 1.138 0.756 11.359 -0.8457 0.8279 -0.1585 1439TIP3 H269423 1.064 0.884 11.327 4.1966 3.7485 -1.2414 1440TIP3 OH269424 6.892 9.846 8.965 0.0321 -0.1574 -0.8241 1440TIP3 H169425 6.838 9.779 9.008 -1.4978 0.8895 -1.0429 1440TIP3 H269426 6.981 9.829 8.998 -0.7096 -0.7728 1.0290 1441TIP3 OH269427 10.536 10.715 10.698 -0.0126 -0.9689 0.3198 1441TIP3 H169428 10.575 10.802 10.688 -1.6634 -0.1363 0.7668 1441TIP3 H269429 10.583 10.677 10.772 -1.1515 0.7129 2.0152 1442TIP3 OH269430 0.692 12.163 0.974 -0.5608 -0.1388 0.2272 1442TIP3 H169431 0.777 12.208 0.977 -1.4744 2.0777 -2.7226 1442TIP3 H269432 0.715 12.070 0.970 1.8264 0.4107 -1.1215 1443TIP3 OH269433 2.193 10.482 4.851 -0.3174 -0.1179 -0.7185 1443TIP3 H169434 2.259 10.549 4.831 -2.5927 1.2365 -4.8944 1443TIP3 H269435 2.125 10.528 4.900 -0.2122 -0.3642 -0.3353 1444TIP3 OH269436 0.616 3.065 0.701 -0.0322 0.4758 -0.0928 1444TIP3 H169437 0.589 3.135 0.642 -0.6222 -0.9248 -1.5695 1444TIP3 H269438 0.538 3.044 0.752 0.6697 2.2044 1.8611 1445TIP3 OH269439 11.200 5.148 10.769 -0.2772 -0.7830 0.1942 1445TIP3 H169440 11.120 5.135 10.719 0.5905 -0.2286 -1.4034 1445TIP3 H269441 11.186 5.098 10.850 -2.4588 -0.1801 0.2419 1446TIP3 OH269442 6.209 0.618 0.360 0.1083 -0.1689 -0.0317 1446TIP3 H169443 6.179 0.528 0.374 1.0547 -0.4376 0.3149 1446TIP3 H269444 6.219 0.624 0.265 -1.4625 0.0815 -0.2160 1447TIP3 OH269445 10.925 5.566 9.716 -0.0108 -0.5678 -1.0392 1447TIP3 H169446 10.858 5.581 9.650 -1.1808 0.8984 0.4096 1447TIP3 H269447 10.878 5.534 9.793 0.9838 0.0985 -0.1155 1448TIP3 OH269448 10.178 1.704 9.734 0.0420 0.0719 -0.3121 1448TIP3 H169449 10.269 1.692 9.761 -0.1194 -1.4280 -0.3500 1448TIP3 H269450 10.160 1.629 9.678 -1.3610 0.1046 0.0683 1449TIP3 OH269451 11.005 0.831 8.800 -0.2035 0.0186 0.5897 1449TIP3 H169452 10.978 0.750 8.757 -3.0042 0.5084 1.2735 1449TIP3 H269453 11.031 0.804 8.889 1.7738 -0.4450 -0.0635 1450TIP3 OH269454 7.914 2.230 0.076 0.4907 0.0182 -0.6415 1450TIP3 H169455 7.952 2.224 14.221 1.3236 0.0588 -0.2949 1450TIP3 H269456 7.986 2.208 0.135 0.0044 0.2190 0.0465 1451TIP3 OH269457 2.756 1.976 2.205 0.2172 -0.4815 0.1678 1451TIP3 H169458 2.802 1.910 2.153 2.3992 1.4674 -0.4907 1451TIP3 H269459 2.664 1.966 2.179 0.7113 -2.1265 -1.1311 1452TIP3 OH269460 4.440 8.592 10.958 -0.1787 0.0448 0.4113 1452TIP3 H169461 4.481 8.637 11.032 -1.3857 0.6717 0.7252 1452TIP3 H269462 4.375 8.653 10.926 -0.4171 -0.6619 -0.4964 1453TIP3 OH269463 11.203 3.538 11.920 -0.8305 0.3561 -0.1160 1453TIP3 H169464 11.223 3.461 11.973 0.5203 1.0742 0.4746 1453TIP3 H269465 11.262 3.532 11.844 -2.0707 -0.1634 -1.0635 1454TIP3 OH269466 0.567 1.915 11.418 -0.0008 0.4458 -0.7075 1454TIP3 H169467 0.612 1.964 11.349 -1.5062 1.9735 -0.6766 1454TIP3 H269468 0.505 1.977 11.455 -1.5026 -1.2793 -0.1617 1455TIP3 OH269469 9.268 0.040 3.248 -0.3821 0.1298 -0.4168 1455TIP3 H169470 9.210 0.101 3.203 0.0251 -0.5426 -1.9028 1455TIP3 H269471 9.209 12.242 3.294 -0.8021 0.8036 -0.0632 1456TIP3 OH269472 0.396 1.596 8.661 0.2267 -0.0103 -0.2103 1456TIP3 H169473 0.373 1.543 8.737 0.3225 -0.9964 -0.8550 1456TIP3 H269474 0.312 1.623 8.623 0.1239 2.2521 1.3881 1457TIP3 OH269475 7.076 1.375 14.227 0.6400 0.1219 -0.0066 1457TIP3 H169476 7.022 1.308 14.185 -0.2355 0.4516 0.5627 1457TIP3 H269477 7.045 1.458 14.190 0.3036 0.3644 0.7903 1458TIP3 OH269478 2.564 0.977 9.718 -0.4289 -0.7357 0.0042 1458TIP3 H169479 2.555 1.021 9.802 -0.2752 -0.0092 -0.3473 1458TIP3 H269480 2.490 0.917 9.714 -0.8785 -0.2091 0.3201 1459TIP3 OH269481 10.011 9.947 0.599 -0.8195 -0.3141 0.2929 1459TIP3 H169482 10.009 9.855 0.572 -0.3630 0.2142 -1.7246 1459TIP3 H269483 9.998 9.944 0.694 -1.9725 -2.3686 0.1391 1460TIP3 OH269484 10.837 5.785 11.539 0.1473 -0.3225 0.1379 1460TIP3 H169485 10.925 5.782 11.577 -0.3400 -0.8072 1.2722 1460TIP3 H269486 10.806 5.874 11.559 1.4602 0.9630 -2.9034 1461TIP3 OH269487 6.058 0.555 10.030 0.8936 0.1389 -0.3809 1461TIP3 H169488 6.110 0.577 10.107 -1.3346 1.6112 0.7867 1461TIP3 H269489 6.050 0.637 9.982 -0.4092 -0.0143 -0.4593 1462TIP3 OH269490 8.689 9.267 10.553 0.1290 -0.3797 0.1297 1462TIP3 H169491 8.640 9.285 10.473 0.2223 -0.1815 0.1171 1462TIP3 H269492 8.646 9.320 10.620 -1.4508 -2.2894 0.7474 1463TIP3 OH269493 2.831 9.128 10.856 -0.0867 -0.3171 -0.3424 1463TIP3 H169494 2.880 9.102 10.933 -1.1561 2.6919 1.5261 1463TIP3 H269495 2.745 9.087 10.866 -0.0451 -0.3688 -0.2135 1464TIP3 OH269496 2.002 1.255 0.963 -0.4444 0.3027 -0.1608 1464TIP3 H169497 1.946 1.294 1.030 1.6914 0.7066 1.5373 1464TIP3 H269498 2.077 1.314 0.957 0.4054 -0.8332 -1.3979 1465TIP3 OH269499 4.382 1.885 4.857 0.4550 0.0183 0.5927 1465TIP3 H169500 4.424 1.860 4.940 1.2888 0.7108 0.4024 1465TIP3 H269501 4.311 1.822 4.846 1.3621 -1.1120 1.0036 1466TIP3 OH269502 9.730 0.467 9.722 -0.4390 -0.0412 -0.5178 1466TIP3 H169503 9.691 0.408 9.786 0.6294 0.6588 0.8259 1466TIP3 H269504 9.675 0.545 9.725 -0.4005 -0.0160 -0.4856 1467TIP3 OH269505 3.950 1.533 12.584 -0.0615 0.3533 -0.5095 1467TIP3 H169506 3.863 1.530 12.543 -0.0401 1.1779 -0.6370 1467TIP3 H269507 4.011 1.540 12.511 0.2386 -1.6526 -0.5038 1468TIP3 OH269508 11.440 11.418 11.292 0.2755 1.0687 0.3657 1468TIP3 H169509 11.407 11.397 11.205 -2.0313 1.5268 1.0488 1468TIP3 H269510 11.509 11.482 11.278 -0.3262 1.4201 -1.1087 1469TIP3 OH269511 0.598 2.068 1.782 0.4616 -0.1943 0.8646 1469TIP3 H169512 0.672 2.105 1.830 1.2541 -2.1701 1.2418 1469TIP3 H269513 0.633 1.989 1.741 -1.0291 -0.2716 -0.3638 1470TIP3 OH269514 4.984 1.589 4.142 -0.3946 -0.6623 -0.0115 1470TIP3 H169515 5.025 1.521 4.090 0.0092 -1.2819 1.1018 1470TIP3 H269516 5.040 1.599 4.219 0.1119 1.6208 -0.5987 1471TIP3 OH269517 4.062 7.114 2.959 -0.2999 0.0128 -0.4639 1471TIP3 H169518 4.117 7.173 2.908 0.2558 0.7797 0.9699 1471TIP3 H269519 3.978 7.159 2.967 -0.3575 -0.0663 -0.6183 1472TIP3 OH269520 3.750 7.434 0.470 0.0986 0.7876 0.3186 1472TIP3 H169521 3.791 7.499 0.413 -1.5535 0.6127 -1.1429 1472TIP3 H269522 3.666 7.473 0.495 -1.0221 -0.8126 -0.7548 1473TIP3 OH269523 3.971 9.039 12.526 -0.2917 -0.1977 0.8451 1473TIP3 H169524 4.034 9.000 12.587 -0.2246 -0.2543 0.7406 1473TIP3 H269525 4.024 9.093 12.468 -0.5129 0.9528 1.6851 1474TIP3 OH269526 9.069 8.551 1.645 0.0597 -0.0614 -0.2121 1474TIP3 H169527 9.003 8.579 1.708 -1.1874 -1.7170 -0.6804 1474TIP3 H269528 9.111 8.475 1.687 -0.8586 -1.2458 -1.3562 1475TIP3 OH269529 5.269 0.586 4.948 -0.2728 0.6077 -0.4664 1475TIP3 H169530 5.228 0.618 5.028 0.8787 0.5550 0.1696 1475TIP3 H269531 5.348 0.541 4.978 -0.2002 -0.0561 -1.5828 1476TIP3 OH269532 9.725 2.457 10.970 -0.3924 -0.1687 0.2020 1476TIP3 H169533 9.806 2.501 10.944 1.1735 -2.7781 0.3112 1476TIP3 H269534 9.730 2.451 11.065 -0.5486 -0.5783 0.1879 1477TIP3 OH269535 4.863 4.389 1.577 0.2779 0.8387 0.1739 1477TIP3 H169536 4.957 4.390 1.560 0.0195 1.5268 -1.4017 1477TIP3 H269537 4.826 4.445 1.509 -1.2393 0.9280 1.0279 1478TIP3 OH269538 6.530 0.140 2.789 -0.3076 0.2372 0.5471 1478TIP3 H169539 6.543 0.234 2.800 3.2983 0.4511 -3.0416 1478TIP3 H269540 6.456 0.133 2.729 0.5508 0.9774 -0.6389 1479TIP3 OH269541 4.650 12.236 12.183 0.2356 0.3024 0.3654 1479TIP3 H169542 4.708 12.177 12.232 -0.8412 -0.4221 0.8307 1479TIP3 H269543 4.643 12.196 12.097 0.6730 0.5674 0.2041 1480TIP3 OH269544 1.926 0.790 0.885 -0.5322 -0.1056 -0.0319 1480TIP3 H169545 1.907 0.875 0.845 0.0335 -0.5645 -1.3355 1480TIP3 H269546 1.851 0.735 0.862 -0.9966 0.0751 0.9851 1481TIP3 OH269547 4.425 1.321 12.139 -0.3208 0.7629 -0.3643 1481TIP3 H169548 4.418 1.230 12.167 -1.1797 0.6823 -0.7964 1481TIP3 H269549 4.405 1.372 12.217 0.9308 0.6091 0.0815 1482TIP3 OH269550 11.355 9.553 9.146 0.4317 -0.0729 0.2733 1482TIP3 H169551 11.365 9.604 9.066 -1.4379 -1.1216 -0.6761 1482TIP3 H269552 11.445 9.545 9.180 1.1959 0.8630 -1.3925 1483TIP3 OH269553 6.108 2.071 9.993 0.4660 -0.1666 0.1484 1483TIP3 H169554 6.031 2.127 9.990 0.4388 -0.2125 -0.0863 1483TIP3 H269555 6.081 1.994 10.044 -0.4431 -1.3471 -1.9741 1484TIP3 OH269556 4.723 2.169 9.078 -0.2918 -0.4723 -0.5550 1484TIP3 H169557 4.651 2.176 9.015 -0.6539 -1.1255 -0.2237 1484TIP3 H269558 4.768 2.089 9.054 -0.1810 -0.5048 -0.2475 1485TIP3 OH269559 9.110 5.661 11.796 0.6262 0.5152 -0.7634 1485TIP3 H169560 9.168 5.611 11.853 0.6717 3.1870 1.7154 1485TIP3 H269561 9.163 5.681 11.719 1.6834 -0.3609 -0.2943 1486TIP3 OH269562 5.028 9.577 11.124 -0.2959 0.8226 0.0858 1486TIP3 H169563 5.066 9.577 11.212 -2.7244 1.6684 1.2297 1486TIP3 H269564 4.934 9.563 11.138 -0.8685 1.7333 -2.3010 1487TIP3 OH269565 7.737 1.539 1.450 0.0867 -0.4225 0.1368 1487TIP3 H169566 7.657 1.588 1.432 -0.2652 -0.6069 1.1808 1487TIP3 H269567 7.716 1.450 1.422 0.6880 -0.0511 -1.6492 1488TIP3 OH269568 0.847 2.604 0.815 0.0251 -0.2136 -0.4460 1488TIP3 H169569 0.902 2.671 0.857 -0.1669 -0.4105 0.1323 1488TIP3 H269570 0.898 2.524 0.822 0.0392 -0.2264 -0.6930 1489TIP3 OH269571 10.445 6.132 2.240 0.1943 0.0557 0.4017 1489TIP3 H169572 10.435 6.092 2.327 -2.8559 0.9249 0.5714 1489TIP3 H269573 10.378 6.089 2.187 -0.7183 2.3108 -0.3842 1490TIP3 OH269574 7.702 8.329 3.149 0.3622 -0.0255 0.1688 1490TIP3 H169575 7.782 8.281 3.128 0.2960 -0.8291 1.5503 1490TIP3 H269576 7.695 8.397 3.082 1.2389 -1.0560 -1.0120 1491TIP3 OH269577 9.900 5.404 0.209 0.6521 0.3287 -0.0542 1491TIP3 H169578 9.849 5.478 0.243 -0.2740 -0.3387 0.0545 1491TIP3 H269579 9.860 5.384 0.124 1.9412 0.9709 -0.8563 1492TIP3 OH269580 12.139 7.722 10.603 0.1664 -0.0480 0.2437 1492TIP3 H169581 12.060 7.774 10.586 1.2920 1.4159 -0.7797 1492TIP3 H269582 12.113 7.661 10.673 -1.8577 0.3572 -0.0833 1493TIP3 OH269583 9.539 9.302 1.663 0.4523 -0.1176 -0.4794 1493TIP3 H169584 9.477 9.356 1.713 0.5952 -0.7064 0.3519 1493TIP3 H269585 9.483 9.244 1.610 0.2966 -0.0956 -0.3393 1494TIP3 OH269586 4.211 11.009 12.779 0.0855 -0.1065 0.1895 1494TIP3 H169587 4.296 11.042 12.753 -0.2465 0.1990 -0.5429 1494TIP3 H269588 4.159 11.088 12.797 0.2987 -0.3114 1.7763 1495TIP3 OH269589 0.850 7.217 4.908 0.2179 -0.4215 -0.0220 1495TIP3 H169590 0.845 7.312 4.920 -0.7067 -0.4893 0.2136 1495TIP3 H269591 0.849 7.205 4.813 0.9338 -0.1807 -0.0697 1496TIP3 OH269592 5.593 10.494 0.732 -0.0739 0.3419 0.1554 1496TIP3 H169593 5.528 10.556 0.700 1.0379 0.9678 -0.9370 1496TIP3 H269594 5.557 10.408 0.710 -0.7011 0.6653 -0.1019 1497TIP3 OH269595 10.440 3.709 4.370 -1.3115 0.1147 -0.4909 1497TIP3 H169596 10.410 3.618 4.369 0.1232 -0.4219 0.5839 1497TIP3 H269597 10.440 3.733 4.463 0.7596 0.2878 -0.4743 1498TIP3 OH269598 10.761 9.912 2.470 0.6149 -0.5640 -0.0059 1498TIP3 H169599 10.737 9.995 2.511 -0.8522 -0.6396 -0.6573 1498TIP3 H269600 10.824 9.874 2.531 -1.9416 -0.9883 2.6616 1499TIP3 OH269601 0.371 8.449 12.886 0.0189 -0.1828 0.6136 1499TIP3 H169602 0.341 8.415 12.802 -0.0439 2.0348 -0.3555 1499TIP3 H269603 0.302 8.424 12.948 -0.8172 -0.3884 -0.3622 1500TIP3 OH269604 7.745 10.628 14.132 -0.4242 -0.3638 -0.1005 1500TIP3 H169605 7.704 10.706 14.095 -0.2535 -0.9822 -1.6354 1500TIP3 H269606 7.676 10.561 14.128 -0.6572 -0.2584 1.4486 1501TIP3 OH269607 11.705 3.353 4.863 -0.3827 0.7417 -0.1084 1501TIP3 H169608 11.716 3.371 4.956 1.4083 1.1570 -0.3623 1501TIP3 H269609 11.720 3.259 4.854 -1.3884 0.5447 0.1046 1502TIP3 OH269610 6.400 4.122 12.386 -0.2785 0.1064 0.1362 1502TIP3 H169611 6.388 4.198 12.329 -0.1785 -0.5418 -0.7702 1502TIP3 H269612 6.329 4.063 12.363 0.1777 -0.4692 0.1732 1503TIP3 OH269613 3.452 5.874 5.729 -0.5744 -0.0465 0.8105 1503TIP3 H169614 3.392 5.933 5.775 -0.6333 -0.5030 1.3330 1503TIP3 H269615 3.401 5.794 5.716 -0.6419 0.1653 -0.2878 1504TIP3 OH269616 4.499 0.860 11.166 -0.0361 -0.0194 0.1776 1504TIP3 H169617 4.565 0.861 11.096 -0.2457 -1.1644 -0.0508 1504TIP3 H269618 4.493 0.951 11.194 1.9229 0.0797 0.4569 1505TIP3 OH269619 0.248 10.007 10.977 -0.0195 0.0067 -0.1075 1505TIP3 H169620 0.320 10.064 11.005 0.0470 0.2069 -0.6695 1505TIP3 H269621 0.282 9.918 10.985 -0.3867 -0.0232 1.5521 1506TIP3 OH269622 6.330 8.509 2.911 0.2303 -0.0919 0.1175 1506TIP3 H169623 6.360 8.563 2.984 0.9954 0.3785 -0.5262 1506TIP3 H269624 6.303 8.426 2.951 0.9746 0.0294 0.8872 1507TIP3 OH269625 3.479 0.191 11.741 -0.6517 0.4119 -0.4076 1507TIP3 H169626 3.417 0.240 11.688 0.3866 1.9453 -0.2829 1507TIP3 H269627 3.550 0.254 11.758 -0.9460 -0.0012 2.8002 1508TIP3 OH269628 4.421 3.273 4.366 -0.4748 -0.4201 0.2400 1508TIP3 H169629 4.407 3.235 4.279 0.7035 -0.1923 -0.0631 1508TIP3 H269630 4.503 3.234 4.396 1.1796 2.3337 -0.3552 1509TIP3 OH269631 8.026 8.108 2.685 0.6094 0.4237 0.3211 1509TIP3 H169632 8.039 8.099 2.591 -1.3430 0.3984 0.0196 1509TIP3 H269633 8.103 8.066 2.724 1.2629 0.1041 -1.2480 1510TIP3 OH269634 8.398 3.100 12.124 0.1461 -0.0279 0.1926 1510TIP3 H169635 8.475 3.114 12.070 0.5656 -0.5086 0.6599 1510TIP3 H269636 8.404 3.166 12.193 0.3973 -0.3784 0.5084 1511TIP3 OH269637 2.127 8.360 10.329 0.1956 0.4396 0.6079 1511TIP3 H169638 2.141 8.276 10.373 0.4353 0.4698 0.5952 1511TIP3 H269639 2.207 8.410 10.348 0.7584 0.0847 -0.6922 1512TIP3 OH269640 5.679 8.440 9.501 0.2480 -0.5718 -0.1291 1512TIP3 H169641 5.754 8.444 9.561 -0.8181 0.1989 1.2003 1512TIP3 H269642 5.604 8.423 9.557 -0.9303 1.1235 -1.0843 1513TIP3 OH269643 7.006 8.376 12.350 -0.1818 -0.3380 0.2007 1513TIP3 H169644 7.079 8.352 12.407 -0.5473 1.5461 1.5400 1513TIP3 H269645 7.044 8.380 12.262 1.4468 0.9455 0.9180 1514TIP3 OH269646 9.481 3.637 4.675 -0.5260 0.0915 0.4367 1514TIP3 H169647 9.473 3.591 4.591 -2.0459 2.0323 -0.5601 1514TIP3 H269648 9.576 3.646 4.687 -0.2701 0.0086 -1.2110 1515TIP3 OH269649 5.204 9.455 12.687 0.3462 -0.2639 -0.7046 1515TIP3 H169650 5.221 9.501 12.605 -0.3133 0.2797 -0.5467 1515TIP3 H269651 5.226 9.364 12.669 -0.5948 -0.3042 -1.7331 1516TIP3 OH269652 8.198 0.089 3.036 0.0008 -0.0966 0.2836 1516TIP3 H169653 8.281 0.059 3.074 -0.3302 0.2735 1.3236 1516TIP3 H269654 8.218 0.101 2.943 0.9068 -0.7448 0.3715 1517TIP3 OH269655 5.388 3.794 4.405 -0.5451 0.5443 0.3868 1517TIP3 H169656 5.298 3.823 4.422 -1.6517 -2.0172 -0.5934 1517TIP3 H269657 5.419 3.760 4.489 -1.4833 -0.9364 0.1542 1518TIP3 OH269658 1.455 3.603 1.971 0.0842 -0.2089 -0.7889 1518TIP3 H169659 1.479 3.536 2.034 -0.7352 0.1485 -0.0790 1518TIP3 H269660 1.367 3.630 1.996 0.5107 1.3620 -0.8520 1519TIP3 OH269661 3.021 1.115 12.032 -0.2693 -0.7680 -0.1539 1519TIP3 H169662 2.998 1.174 11.961 1.6457 1.4918 0.9502 1519TIP3 H269663 3.091 1.060 11.996 0.3233 0.0069 -0.2153 1520TIP3 OH269664 0.634 2.372 13.210 0.0292 0.2945 -0.7013 1520TIP3 H169665 0.563 2.416 13.257 -0.3948 -1.5987 0.5151 1520TIP3 H269666 0.589 2.308 13.154 0.7692 -1.2402 0.4163 1521TIP3 OH269667 8.728 10.143 10.545 0.0008 -0.2600 -0.2109 1521TIP3 H169668 8.791 10.074 10.568 -0.2016 0.0602 1.4121 1521TIP3 H269669 8.688 10.167 10.629 -1.7501 0.0750 -1.1119 1522TIP3 OH269670 11.203 2.775 13.253 0.1239 -0.1036 0.0403 1522TIP3 H169671 11.122 2.760 13.204 0.4586 0.6417 -0.7857 1522TIP3 H269672 11.273 2.747 13.193 0.5387 0.7594 0.0940 1523TIP3 OH269673 1.061 9.834 12.044 1.0469 -0.1317 -0.2557 1523TIP3 H169674 1.145 9.859 12.005 0.9085 2.0216 0.6609 1523TIP3 H269675 1.029 9.763 11.989 2.6775 0.1402 -1.6549 1524TIP3 OH269676 8.904 2.074 12.842 -0.1629 -0.1579 -0.4775 1524TIP3 H169677 8.985 2.090 12.891 -0.9835 0.1055 0.8629 1524TIP3 H269678 8.895 2.150 12.785 0.7040 -0.3517 -0.8823 1525TIP3 OH269679 9.093 1.473 12.322 -0.6167 -0.0321 -0.0315 1525TIP3 H169680 9.136 1.391 12.298 0.9084 0.2035 1.6775 1525TIP3 H269681 9.027 1.448 12.386 0.2820 0.0958 0.9784 1526TIP3 OH269682 3.193 3.154 10.292 0.0847 -0.6804 0.3104 1526TIP3 H169683 3.188 3.221 10.361 -0.9919 -1.2372 0.7941 1526TIP3 H269684 3.273 3.175 10.245 -0.5629 1.3937 0.0112 1527TIP3 OH269685 10.135 8.991 10.063 0.2955 0.2675 -0.5227 1527TIP3 H169686 10.158 9.074 10.105 0.0525 0.7855 -1.3857 1527TIP3 H269687 10.080 9.016 9.988 -2.3038 -0.8405 0.8752 1528TIP3 OH269688 4.018 6.479 10.399 -0.0973 -0.0801 0.2136 1528TIP3 H169689 4.099 6.431 10.383 0.0473 0.1154 0.3621 1528TIP3 H269690 4.012 6.486 10.494 -1.2560 -1.7536 0.3083 1529TIP3 OH269691 3.500 0.507 2.492 -0.5371 -0.0275 0.2721 1529TIP3 H169692 3.506 0.538 2.582 0.3999 -1.1762 0.6267 1529TIP3 H269693 3.498 0.411 2.499 2.9063 -0.3369 -1.0158 1530TIP3 OH269694 5.784 0.275 2.266 0.2025 0.2808 0.2623 1530TIP3 H169695 5.735 0.302 2.188 -0.0216 -0.8344 -0.0078 1530TIP3 H269696 5.749 0.188 2.287 -0.1503 0.8109 1.9698 1531TIP3 OH269697 1.083 3.512 11.178 -0.4471 -0.2901 0.2425 1531TIP3 H169698 1.045 3.425 11.169 -0.9237 -0.1368 0.6884 1531TIP3 H269699 1.014 3.564 11.221 -1.2977 1.0683 -2.5394 1532TIP3 OH269700 6.550 11.367 13.401 0.0970 0.5041 -0.1390 1532TIP3 H169701 6.605 11.312 13.345 -0.4420 0.3395 -0.5159 1532TIP3 H269702 6.609 11.398 13.470 1.2542 2.1574 -1.7522 1533TIP3 OH269703 5.716 2.362 12.828 0.2971 0.0254 -0.3234 1533TIP3 H169704 5.683 2.277 12.799 1.8586 -0.3349 -1.1307 1533TIP3 H269705 5.811 2.355 12.819 0.6650 0.9584 2.0478 1534TIP3 OH269706 4.595 11.894 1.122 0.5029 0.1082 -0.1886 1534TIP3 H169707 4.639 11.853 1.048 -0.3911 -1.1487 -0.0576 1534TIP3 H269708 4.583 11.985 1.096 2.9579 0.4627 -0.3134 1535TIP3 OH269709 11.879 1.264 13.502 0.5186 -0.3888 -0.1687 1535TIP3 H169710 11.842 1.274 13.415 0.3012 -2.0668 -0.2945 1535TIP3 H269711 11.897 1.354 13.531 0.1065 0.2162 -1.7107 1536TIP3 OH269712 9.533 4.621 3.082 -0.1181 -0.0334 0.1535 1536TIP3 H169713 9.626 4.643 3.084 0.0017 -0.5425 0.4631 1536TIP3 H269714 9.492 4.694 3.036 0.0721 1.4696 2.2239 1537TIP3 OH269715 11.397 9.725 10.787 0.1052 0.1249 -0.7213 1537TIP3 H169716 11.416 9.783 10.860 -1.8087 1.2738 -1.0609 1537TIP3 H269717 11.484 9.701 10.752 1.0073 0.4978 1.1474 1538TIP3 OH269718 9.307 7.001 3.294 -0.3648 -0.2212 -0.0848 1538TIP3 H169719 9.366 6.937 3.334 1.2503 1.0307 -0.3200 1538TIP3 H269720 9.333 7.002 3.202 -0.3194 0.7887 -0.0692 1539TIP3 OH269721 5.974 7.943 2.284 0.2186 -0.8123 -0.0118 1539TIP3 H169722 6.020 7.892 2.350 -2.0607 0.4767 2.7712 1539TIP3 H269723 6.043 7.994 2.241 1.9782 -2.9604 0.1105 1540TIP3 OH269724 2.098 3.658 10.640 0.3100 0.3074 0.6132 1540TIP3 H169725 2.021 3.695 10.597 0.7792 1.5815 0.8541 1540TIP3 H269726 2.118 3.719 10.710 1.3713 -0.1718 0.7376 1541TIP3 OH269727 11.204 6.590 11.482 0.0638 0.3340 -0.0294 1541TIP3 H169728 11.296 6.587 11.510 -0.4035 0.4197 1.6450 1541TIP3 H269729 11.162 6.648 11.546 -1.4338 -0.8179 0.0659 1542TIP3 OH269730 9.649 2.722 1.859 -0.6795 0.3692 -0.1986 1542TIP3 H169731 9.723 2.731 1.919 -0.6573 -1.7295 0.1458 1542TIP3 H269732 9.612 2.810 1.854 -0.5639 0.6731 2.7358 1543TIP3 OH269733 6.951 1.043 12.310 0.0727 0.1732 0.0364 1543TIP3 H169734 6.932 1.084 12.225 -0.3613 -0.1801 -0.0469 1543TIP3 H269735 6.983 1.114 12.365 -1.2716 0.7746 0.0944 1544TIP3 OH269736 3.980 0.359 5.026 -0.3272 0.2868 0.0632 1544TIP3 H169737 4.042 0.419 5.067 -1.0633 2.3935 -1.7395 1544TIP3 H269738 3.911 0.416 4.990 -2.1398 -1.7959 0.0233 1545TIP3 OH269739 0.309 11.347 10.163 -0.7063 0.7327 0.3025 1545TIP3 H169740 0.252 11.291 10.216 -1.9678 0.4870 -1.2502 1545TIP3 H269741 0.283 11.436 10.188 -2.1300 0.6343 -0.6744 1546TIP3 OH269742 8.460 4.143 0.912 0.0171 -0.8282 0.6296 1546TIP3 H169743 8.373 4.178 0.929 0.8608 0.9783 1.4049 1546TIP3 H269744 8.518 4.219 0.908 1.6652 -2.0034 0.6680 1547TIP3 OH269745 11.336 9.144 12.183 0.1236 -0.4747 -0.3653 1547TIP3 H169746 11.278 9.078 12.220 0.4163 -0.2990 0.4227 1547TIP3 H269747 11.286 9.226 12.186 0.3611 -0.3467 0.1999 1548TIP3 OH269748 5.109 12.068 3.073 0.0542 -0.4170 -0.1571 1548TIP3 H169749 5.017 12.065 3.098 0.1643 1.3142 0.6436 1548TIP3 H269750 5.108 12.086 2.979 -0.4513 0.7678 0.0614 1549TIP3 OH269751 8.604 8.157 11.297 -0.1372 -0.5078 -0.2098 1549TIP3 H169752 8.667 8.167 11.369 0.2642 -0.3598 -0.5751 1549TIP3 H269753 8.560 8.074 11.315 -0.7817 0.0200 0.7757 1550TIP3 OH269754 8.240 8.337 13.858 -0.3929 0.2192 0.2578 1550TIP3 H169755 8.310 8.273 13.870 -0.0943 0.6819 1.0466 1550TIP3 H269756 8.281 8.408 13.808 -0.5479 0.0830 -0.0628 1551TIP3 OH269757 7.977 7.980 12.580 -0.4503 -0.3961 -0.3489 1551TIP3 H169758 7.938 8.000 12.665 -0.4423 -2.7606 0.2934 1551TIP3 H269759 8.071 7.988 12.594 -0.4354 -1.0624 -0.0346 1552TIP3 OH269760 5.953 8.938 4.446 -0.3606 -0.5811 0.1440 1552TIP3 H169761 6.024 8.875 4.460 -1.1283 -1.6879 -0.7476 1552TIP3 H269762 5.930 8.968 4.534 2.0102 0.7708 0.3875 1553TIP3 OH269763 10.089 6.827 1.428 -0.3878 0.1783 0.0389 1553TIP3 H169764 10.044 6.874 1.499 -0.2018 -0.3831 0.5439 1553TIP3 H269765 10.047 6.741 1.427 0.5413 -0.2967 0.4066 1554TIP3 OH269766 7.366 7.143 1.704 0.7787 0.2398 0.0426 1554TIP3 H169767 7.301 7.189 1.652 1.6459 -1.0186 -2.3152 1554TIP3 H269768 7.400 7.208 1.765 -0.2879 1.7920 -0.9681 1555TIP3 OH269769 3.186 1.886 2.797 -0.3229 -0.3698 0.5052 1555TIP3 H169770 3.209 1.974 2.768 1.8077 -0.7384 0.9279 1555TIP3 H269771 3.157 1.842 2.718 0.1559 0.2456 -0.0244 1556TIP3 OH269772 2.257 8.079 13.200 0.5963 -0.3486 0.2620 1556TIP3 H169773 2.199 8.043 13.268 -1.2740 0.8271 -0.6125 1556TIP3 H269774 2.202 8.084 13.122 2.0865 0.2769 -0.7984 1557TIP3 OH269775 6.092 7.490 4.802 0.2955 0.1193 -0.2294 1557TIP3 H169776 6.061 7.476 4.713 -0.0380 -2.5345 0.2411 1557TIP3 H269777 6.187 7.498 4.793 0.4770 -2.0191 -0.6961 1558TIP3 OH269778 5.382 8.913 13.778 -0.0756 0.3999 -0.2254 1558TIP3 H169779 5.467 8.939 13.813 -0.9820 2.3791 0.6294 1558TIP3 H269780 5.368 8.824 13.811 1.5876 0.0774 -0.3207 1559TIP3 OH269781 0.145 10.680 11.590 0.1657 -0.3149 0.3244 1559TIP3 H169782 0.142 10.599 11.539 -0.3386 0.9547 -1.7876 1559TIP3 H269783 0.167 10.652 11.679 1.2073 -2.6365 -0.5881 1560TIP3 OH269784 2.537 11.979 12.651 0.9037 -0.0634 -0.5065 1560TIP3 H169785 2.474 12.032 12.700 1.7009 -1.0822 1.7390 1560TIP3 H269786 2.616 12.032 12.648 0.6298 0.3236 -1.4606 1561TIP3 OH269787 3.397 3.642 0.471 0.5875 -0.1655 0.2501 1561TIP3 H169788 3.312 3.617 0.433 -0.3324 0.7816 1.6040 1561TIP3 H269789 3.376 3.713 0.531 2.2733 -0.3537 1.1040 1562TIP3 OH269790 4.308 2.789 9.955 0.0132 0.3810 0.9507 1562TIP3 H169791 4.248 2.840 10.009 0.6471 0.7874 1.2864 1562TIP3 H269792 4.255 2.759 9.881 0.0361 3.0943 -0.2713 1563TIP3 OH269793 4.047 2.041 9.211 -0.3591 0.1940 0.0104 1563TIP3 H169794 4.093 2.112 9.168 0.0868 -1.1408 -1.8136 1563TIP3 H269795 4.114 1.974 9.226 -1.1227 -0.6029 -0.0441 1564TIP3 OH269796 1.369 7.358 11.267 -0.3954 -0.2714 -0.3877 1564TIP3 H169797 1.454 7.402 11.274 -0.3512 -0.1597 -1.4995 1564TIP3 H269798 1.333 7.388 11.184 -1.0078 -1.2285 -0.4828 1565TIP3 OH269799 9.601 9.909 0.660 -0.2712 0.3204 -0.2743 1565TIP3 H169800 9.511 9.882 0.678 -0.5996 -0.5266 -2.8292 1565TIP3 H269801 9.593 9.985 0.603 0.6567 1.0108 0.4889 1566TIP3 OH269802 1.726 3.606 5.472 -0.1181 -0.1951 0.0308 1566TIP3 H169803 1.694 3.555 5.546 1.1973 0.1022 0.8336 1566TIP3 H269804 1.821 3.600 5.477 0.0375 -1.0758 -2.2929 1567TIP3 OH269805 0.369 3.918 13.807 -0.0423 -0.4831 0.4485 1567TIP3 H169806 0.321 3.887 13.884 0.5522 1.0188 1.4824 1567TIP3 H269807 0.330 3.871 13.734 -2.3311 -0.1636 1.3728 1568TIP3 OH269808 1.017 5.489 9.609 0.2606 -0.2019 0.5459 1568TIP3 H169809 0.990 5.399 9.593 -1.4483 -0.1268 2.5703 1568TIP3 H269810 0.957 5.521 9.677 0.9735 2.3797 0.0981 1569TIP3 OH269811 11.534 10.121 4.519 -0.5931 0.0045 -0.0261 1569TIP3 H169812 11.518 10.033 4.486 -0.0699 0.0854 -0.4993 1569TIP3 H269813 11.577 10.108 4.603 1.4231 -0.2080 -1.0388 1570TIP3 OH269814 4.222 8.665 4.231 0.0909 -0.1391 -0.2851 1570TIP3 H169815 4.217 8.689 4.139 -2.4165 -1.5200 -0.5807 1570TIP3 H269816 4.195 8.744 4.278 0.0234 0.1370 -0.7870 1571TIP3 OH269817 6.365 7.605 0.612 -0.2920 0.9859 -0.5447 1571TIP3 H169818 6.447 7.651 0.630 -0.0623 0.0529 0.9486 1571TIP3 H269819 6.384 7.514 0.632 -1.1334 0.4232 -2.1580 1572TIP3 OH269820 2.998 11.213 9.500 0.5045 0.2901 -0.4090 1572TIP3 H169821 2.958 11.294 9.532 1.0494 1.2759 -2.0431 1572TIP3 H269822 2.990 11.219 9.405 0.6248 -1.5714 -0.5650 1573TIP3 OH269823 1.211 4.123 11.446 0.6698 -0.1042 -0.4601 1573TIP3 H169824 1.273 4.092 11.380 0.4160 -0.2012 -0.6570 1573TIP3 H269825 1.125 4.097 11.411 0.5773 -0.7573 0.2245 1574TIP3 OH269826 2.832 4.296 11.131 -0.6155 -1.3703 -1.0339 1574TIP3 H169827 2.792 4.218 11.093 -1.9533 -1.5968 0.7495 1574TIP3 H269828 2.867 4.267 11.215 -1.7023 0.0600 -0.0428 1575TIP3 OH269829 9.161 3.640 10.162 -0.2429 -0.0825 -0.4132 1575TIP3 H169830 9.169 3.574 10.231 1.8522 -1.8875 -2.2351 1575TIP3 H269831 9.069 3.665 10.163 -1.0978 -2.8670 0.5360 1576TIP3 OH269832 9.951 11.808 13.708 -0.5940 -0.0275 -0.4549 1576TIP3 H169833 9.982 11.743 13.645 0.1138 0.1988 -0.3498 1576TIP3 H269834 9.909 11.757 13.777 -1.9335 -0.2493 -1.3877 1577TIP3 OH269835 2.273 9.237 13.831 -0.3225 -0.3367 -0.1117 1577TIP3 H169836 2.315 9.258 13.915 0.7630 -0.4321 -0.6184 1577TIP3 H269837 2.244 9.321 13.797 0.0844 -0.1766 -0.0753 1578TIP3 OH269838 4.193 12.106 0.187 0.5017 0.0892 0.5982 1578TIP3 H169839 4.138 12.179 0.215 0.7655 0.0545 1.2477 1578TIP3 H269840 4.142 12.028 0.210 1.2147 0.0334 2.1481 1579TIP3 OH269841 8.195 3.422 11.175 0.0453 -0.1210 -0.2868 1579TIP3 H169842 8.206 3.443 11.268 -2.6662 0.5603 -0.0538 1579TIP3 H269843 8.256 3.350 11.160 2.1609 1.1800 1.4312 1580TIP3 OH269844 3.835 5.345 13.841 -0.4457 0.3024 -0.4478 1580TIP3 H169845 3.828 5.253 13.866 1.9461 -0.5552 -2.5047 1580TIP3 H269846 3.759 5.387 13.881 -1.3656 -2.4555 0.9325 1581TIP3 OH269847 11.616 3.485 3.303 -0.3695 0.0923 -0.6433 1581TIP3 H169848 11.617 3.425 3.377 -0.7778 0.6212 -0.2004 1581TIP3 H269849 11.542 3.457 3.249 -0.0155 -0.3501 -0.9027 1582TIP3 OH269850 0.530 10.962 2.393 -0.3076 -0.6359 0.2487 1582TIP3 H169851 0.473 11.021 2.344 -2.4070 -0.8395 2.2747 1582TIP3 H269852 0.586 11.019 2.445 -0.3045 -0.4382 0.0285 1583TIP3 OH269853 2.641 5.018 13.784 -0.3330 -0.1633 -0.5410 1583TIP3 H169854 2.649 4.996 13.691 1.0858 1.3088 -0.8117 1583TIP3 H269855 2.623 4.934 13.827 -1.0056 -0.8746 -2.1231 1584TIP3 OH269856 8.937 1.771 3.525 -0.0361 -0.4602 0.5442 1584TIP3 H169857 9.028 1.758 3.551 -0.2853 0.5016 1.9592 1584TIP3 H269858 8.886 1.750 3.603 -1.0485 -1.0103 -0.2392 1585TIP3 OH269859 7.272 0.593 10.397 0.3415 0.1424 -0.2073 1585TIP3 H169860 7.270 0.689 10.393 0.8703 0.1808 0.2171 1585TIP3 H269861 7.365 0.572 10.400 0.2204 -0.3304 0.7422 1586TIP3 OH269862 1.168 4.110 1.549 0.5785 0.0444 0.6942 1586TIP3 H169863 1.187 4.126 1.456 -0.4006 1.1193 0.6592 1586TIP3 H269864 1.234 4.046 1.576 1.5215 0.4817 -0.4763 1587TIP3 OH269865 2.816 9.833 3.916 -0.2789 0.3814 -0.4417 1587TIP3 H169866 2.824 9.778 3.995 -1.1246 -0.4164 -0.8940 1587TIP3 H269867 2.814 9.770 3.844 -1.5137 1.0001 -0.9596 1588TIP3 OH269868 12.126 5.475 12.632 -0.1181 0.1513 0.0471 1588TIP3 H169869 12.133 5.447 12.723 0.3838 -0.0548 -0.0536 1588TIP3 H269870 12.192 5.424 12.586 1.4566 2.0727 0.0097 1589TIP3 OH269871 5.539 9.460 12.721 -0.1866 -0.0210 -0.1241 1589TIP3 H169872 5.591 9.391 12.682 0.5752 0.7369 -0.4861 1589TIP3 H269873 5.474 9.482 12.654 -0.5976 -0.5528 0.0933 1590TIP3 OH269874 7.022 3.071 11.700 0.3573 0.0446 -0.3123 1590TIP3 H169875 7.079 3.009 11.745 0.8224 0.4123 -0.3899 1590TIP3 H269876 6.958 3.016 11.655 -0.7299 -0.3176 1.5708 1591TIP3 OH269877 5.621 8.439 4.774 -0.1414 -0.0280 -0.1976 1591TIP3 H169878 5.607 8.494 4.850 1.1746 1.2129 -0.8081 1591TIP3 H269879 5.636 8.500 4.702 2.6887 -1.1144 -0.6543 1592TIP3 OH269880 4.729 8.388 1.488 -0.0962 -0.4802 0.0175 1592TIP3 H169881 4.664 8.424 1.549 1.6362 0.0162 1.6906 1592TIP3 H269882 4.732 8.451 1.416 -0.7962 -0.0087 0.3901 1593TIP3 OH269883 11.612 2.547 3.287 -0.1199 -0.4398 -0.1206 1593TIP3 H169884 11.684 2.509 3.238 -0.0589 -0.5412 0.0467 1593TIP3 H269885 11.586 2.479 3.348 -1.1577 -0.8575 -1.0000 1594TIP3 OH269886 6.146 9.137 0.559 -0.1501 0.1919 -0.3265 1594TIP3 H169887 6.146 9.058 0.505 3.0242 -0.5000 0.4513 1594TIP3 H269888 6.205 9.197 0.513 -0.7662 1.2535 0.2341 1595TIP3 OH269889 4.412 10.874 4.478 -0.9214 -0.2461 -0.0353 1595TIP3 H169890 4.420 10.831 4.563 0.9606 -3.7885 -1.7730 1595TIP3 H269891 4.325 10.848 4.447 -1.6637 1.1581 0.7772 1596TIP3 OH269892 3.963 0.388 13.070 0.1701 0.4674 0.3899 1596TIP3 H169893 3.941 0.443 13.146 0.9680 -1.0052 1.7626 1596TIP3 H269894 3.991 0.449 13.003 0.4015 1.7841 1.6346 1597TIP3 OH269895 11.226 1.343 10.363 -0.4724 0.0082 -0.1974 1597TIP3 H169896 11.188 1.256 10.347 1.4567 -0.7799 -0.8928 1597TIP3 H269897 11.258 1.371 10.277 -0.3904 1.0798 0.1634 1598TIP3 OH269898 4.632 5.079 10.261 -0.4201 0.2653 -0.1471 1598TIP3 H169899 4.584 5.076 10.344 1.3398 1.8096 1.0133 1598TIP3 H269900 4.671 5.166 10.259 0.8524 -0.2819 -1.8779 1599TIP3 OH269901 10.298 11.607 0.394 0.1476 0.0278 -0.3543 1599TIP3 H169902 10.248 11.642 0.320 -1.2335 -1.1126 -0.0074 1599TIP3 H269903 10.232 11.570 0.452 1.3363 -0.5741 0.6637 1600TIP3 OH269904 8.431 0.101 0.463 -0.0866 -0.4053 0.4474 1600TIP3 H169905 8.382 0.159 0.404 0.5846 0.0527 0.3267 1600TIP3 H269906 8.365 0.042 0.499 -0.7169 0.1715 0.2567 1601TIP3 OH269907 7.365 3.365 3.700 -0.1364 -0.5038 -0.5702 1601TIP3 H169908 7.320 3.403 3.625 1.5208 2.6030 -0.1317 1601TIP3 H269909 7.296 3.347 3.764 -1.3166 -1.2867 -2.0139 1602TIP3 OH269910 4.841 9.834 13.084 -0.2828 -0.2911 0.0577 1602TIP3 H169911 4.862 9.880 13.003 0.2151 0.1937 0.4625 1602TIP3 H269912 4.907 9.765 13.090 -0.5216 -0.5398 -0.1144 1603TIP3 OH269913 11.794 0.949 11.511 -0.2720 0.1606 -0.5117 1603TIP3 H169914 11.866 0.887 11.521 -0.2717 0.3718 1.1175 1603TIP3 H269915 11.834 1.034 11.529 -0.6937 0.3986 -0.7008 1604TIP3 OH269916 6.079 3.275 4.571 0.2037 0.2510 -0.3942 1604TIP3 H169917 6.126 3.221 4.508 -0.6090 1.5125 -2.1808 1604TIP3 H269918 5.994 3.291 4.530 -0.5654 0.6639 1.2944 1605TIP3 OH269919 4.043 4.062 10.930 -0.0215 0.1972 -0.6297 1605TIP3 H169920 4.095 4.059 11.010 0.3199 -1.2805 -0.8751 1605TIP3 H269921 4.000 4.148 10.933 1.6613 1.0604 0.0414 1606TIP3 OH269922 4.539 5.855 12.574 -0.1056 0.0489 0.2867 1606TIP3 H169923 4.514 5.763 12.574 2.1719 -0.6493 -0.7964 1606TIP3 H269924 4.494 5.893 12.499 2.0568 -1.2379 -1.8108 1607TIP3 OH269925 6.584 8.376 11.138 -0.0069 -0.3860 -0.1167 1607TIP3 H169926 6.634 8.421 11.207 1.4316 -0.6933 -0.9093 1607TIP3 H269927 6.520 8.324 11.185 -0.4039 0.9699 0.8980 1608TIP3 OH269928 5.720 10.360 12.098 -0.5159 -0.5806 -0.1067 1608TIP3 H169929 5.735 10.455 12.097 -0.3247 -0.5907 -1.8903 1608TIP3 H269930 5.625 10.351 12.109 -0.8587 -0.0631 -2.1323 1609TIP3 OH269931 6.843 1.167 10.569 0.1390 0.2273 0.0826 1609TIP3 H169932 6.762 1.159 10.518 -0.6607 1.5009 1.1005 1609TIP3 H269933 6.878 1.252 10.545 -0.0727 0.6991 1.3731 1610TIP3 OH269934 7.838 7.853 11.887 0.2867 0.7636 -0.1157 1610TIP3 H169935 7.747 7.825 11.879 0.5118 -0.1913 0.4634 1610TIP3 H269936 7.834 7.930 11.944 -0.0088 -0.4320 1.5949 1611TIP3 OH269937 7.721 8.510 12.927 0.0342 -0.0682 -0.4138 1611TIP3 H169938 7.747 8.502 13.019 1.9010 -0.7935 -0.9521 1611TIP3 H269939 7.785 8.571 12.889 -1.0764 0.6983 -1.1204 1612TIP3 OH269940 6.108 2.959 3.441 -0.6206 0.8491 -0.0387 1612TIP3 H169941 6.192 2.914 3.444 -0.9101 0.2450 -0.5705 1612TIP3 H269942 6.103 3.008 3.523 -0.6721 -0.7888 0.9776 1613TIP3 OH269943 1.552 1.529 11.467 -0.4171 0.2507 0.3643 1613TIP3 H169944 1.550 1.555 11.560 -0.9166 -0.5306 0.5805 1613TIP3 H269945 1.627 1.470 11.460 -1.0733 -0.6238 0.5384 1614TIP3 OH269946 9.956 7.213 8.826 0.2429 -0.6475 0.0643 1614TIP3 H169947 10.006 7.201 8.745 -0.7093 -2.5445 -0.3032 1614TIP3 H269948 9.955 7.126 8.867 -2.4631 -0.6325 0.2092 1615TIP3 OH269949 5.173 2.137 1.755 -0.4302 0.4715 -0.0658 1615TIP3 H169950 5.169 2.214 1.699 -2.8015 0.8628 0.5076 1615TIP3 H269951 5.103 2.151 1.819 -0.0542 -1.5583 0.8631 1616TIP3 OH269952 4.348 7.001 1.058 -0.7618 -0.4599 -1.1402 1616TIP3 H169953 4.356 6.934 0.990 1.9076 -0.3198 -1.0585 1616TIP3 H269954 4.273 7.054 1.030 -2.2981 -2.7735 -1.7757 1617TIP3 OH269955 9.492 8.019 12.014 -0.3529 0.0838 0.3111 1617TIP3 H169956 9.574 8.049 11.976 -0.9404 1.6527 0.2037 1617TIP3 H269957 9.472 8.084 12.081 -1.3128 -0.4971 0.6066 1618TIP3 OH269958 10.899 11.686 13.202 -0.3514 -0.4868 -0.4052 1618TIP3 H169959 10.993 11.695 13.211 -0.4440 0.2206 -0.1478 1618TIP3 H269960 10.887 11.644 13.116 0.0377 3.4146 -2.5947 1619TIP3 OH269961 4.058 11.661 1.127 -0.2830 0.2410 0.0611 1619TIP3 H169962 4.147 11.687 1.148 0.1423 -1.1123 0.0429 1619TIP3 H269963 4.029 11.611 1.204 0.1255 -1.9809 -1.1559 1620TIP3 OH269964 10.749 9.882 10.265 0.0645 0.1232 -0.3134 1620TIP3 H169965 10.768 9.976 10.257 -2.4606 0.8761 1.2664 1620TIP3 H269966 10.796 9.854 10.344 -0.6318 0.5400 0.2625 1621TIP3 OH269967 7.996 4.989 11.478 0.2628 0.8497 0.4308 1621TIP3 H169968 7.980 4.944 11.395 0.4862 1.3313 0.1229 1621TIP3 H269969 8.014 4.919 11.541 0.3210 0.4965 0.0220 1622TIP3 OH269970 7.376 0.025 9.596 -0.0444 -0.1465 0.0947 1622TIP3 H169971 7.296 0.065 9.560 -0.3436 1.3199 2.2081 1622TIP3 H269972 7.347 12.242 9.676 1.1841 0.0187 0.6521 1623TIP3 OH269973 1.254 10.992 2.845 -0.0616 0.0221 -0.0605 1623TIP3 H169974 1.303 11.061 2.888 0.7786 -0.2068 -0.6314 1623TIP3 H269975 1.296 10.911 2.873 0.0780 -0.1610 -0.7851 1624TIP3 OH269976 0.806 6.282 10.936 -0.3018 0.2109 0.0951 1624TIP3 H169977 0.767 6.358 10.893 1.4568 0.7206 -0.6843 1624TIP3 H269978 0.763 6.207 10.896 -0.0064 0.7274 -1.2374 1625TIP3 OH269979 5.329 7.066 2.263 0.0731 -0.0950 0.1999 1625TIP3 H169980 5.357 7.157 2.256 0.2880 -0.1940 -0.2762 1625TIP3 H269981 5.411 7.017 2.277 -0.1279 -0.1288 1.3118 1626TIP3 OH269982 11.303 10.024 1.122 0.2217 -0.4643 -0.0177 1626TIP3 H169983 11.294 10.026 1.217 0.5981 0.6022 0.0108 1626TIP3 H269984 11.275 10.111 1.093 -0.9990 -1.1470 -1.0041 1627TIP3 OH269985 0.242 8.534 1.402 0.8003 0.1327 0.0058 1627TIP3 H169986 0.224 8.579 1.485 0.5707 0.1671 -0.0605 1627TIP3 H269987 0.243 8.441 1.424 -0.2767 0.0753 -0.1252 1628TIP3 OH269988 10.146 1.394 4.003 0.1439 -0.4192 -0.5303 1628TIP3 H169989 10.173 1.406 3.912 1.6849 -0.9140 -0.1729 1628TIP3 H269990 10.059 1.353 3.997 0.6503 -1.3813 -1.7861 1629TIP3 OH269991 4.003 2.940 9.461 0.1511 0.0597 -0.0833 1629TIP3 H169992 3.934 2.906 9.518 0.8391 -1.8846 -0.3308 1629TIP3 H269993 3.957 2.974 9.385 -0.6230 0.2989 0.4827 1630TIP3 OH269994 11.179 4.212 2.966 0.0215 0.5065 -0.0505 1630TIP3 H169995 11.094 4.167 2.960 -0.2263 0.9467 0.1329 1630TIP3 H269996 11.165 4.296 2.923 0.6604 0.1755 -0.9545 1631TIP3 OH269997 3.814 1.626 2.668 -0.5169 -0.1744 0.2387 1631TIP3 H169998 3.885 1.690 2.659 0.8024 -1.5778 0.2562 1631TIP3 H269999 3.856 1.549 2.707 -1.7452 -1.5394 -1.0103 1632TIP3 OH270000 2.799 8.077 12.808 -1.4028 0.1555 -0.4454 1632TIP3 H170001 2.815 8.076 12.902 2.0429 4.2941 -0.6505 1632TIP3 H270002 2.724 8.136 12.797 -1.5076 0.0494 -0.2872 1633TIP3 OH270003 4.080 9.325 3.697 0.0958 0.4981 -0.0387 1633TIP3 H170004 4.019 9.399 3.699 0.8932 1.1837 1.1999 1633TIP3 H270005 4.069 9.286 3.611 -0.6521 1.8236 -0.5746 1634TIP3 OH270006 3.678 5.307 13.135 0.4642 -0.1454 -0.1888 1634TIP3 H170007 3.732 5.228 13.129 1.5068 0.5821 -0.6876 1634TIP3 H270008 3.696 5.355 13.054 -1.2318 -0.0555 -0.5402 1635TIP3 OH270009 3.557 11.277 12.288 -0.4397 0.1284 0.6138 1635TIP3 H170010 3.645 11.254 12.257 0.1900 -0.5750 2.7509 1635TIP3 H270011 3.520 11.331 12.217 2.0001 1.1354 -0.0056 1636TIP3 OH270012 11.581 3.202 3.751 -0.5822 0.4350 0.4735 1636TIP3 H170013 11.667 3.217 3.789 -0.0917 -0.8646 -0.0506 1636TIP3 H270014 11.543 3.133 3.805 -0.3244 -0.6456 -0.6806 1637TIP3 OH270015 5.924 4.053 12.165 0.4872 -0.4527 0.5039 1637TIP3 H170016 5.919 3.961 12.141 1.3958 -0.6474 1.0230 1637TIP3 H270017 5.842 4.091 12.132 0.5707 -1.2139 -0.6271 1638TIP3 OH270018 8.415 7.778 9.940 -0.2137 0.4433 -0.5381 1638TIP3 H170019 8.360 7.701 9.925 0.9988 -0.4498 -0.5776 1638TIP3 H270020 8.426 7.818 9.854 -0.7509 0.5947 -0.5367 1639TIP3 OH270021 2.184 1.154 1.217 -0.4602 0.1227 -0.3407 1639TIP3 H170022 2.133 1.106 1.152 -1.7398 -0.2858 0.9108 1639TIP3 H270023 2.263 1.101 1.229 -0.0633 0.3613 -1.7377 1640TIP3 OH270024 5.443 8.528 14.166 0.2877 -0.6006 -0.0593 1640TIP3 H170025 5.381 8.580 14.116 -0.0119 -0.5795 0.3302 1640TIP3 H270026 5.426 8.551 0.024 0.6350 -0.8491 0.0695 1641TIP3 OH270027 4.902 8.051 10.732 -0.7768 -0.0908 -0.0383 1641TIP3 H170028 4.913 7.958 10.748 3.0212 0.2258 0.1194 1641TIP3 H270029 4.871 8.087 10.815 0.3637 -0.9162 0.7709 1642TIP3 OH270030 9.485 1.250 10.803 0.7593 0.5916 -0.0142 1642TIP3 H170031 9.437 1.256 10.885 0.5794 -2.3274 0.2110 1642TIP3 H270032 9.427 1.289 10.738 -0.4017 0.2847 0.8050 1643TIP3 OH270033 2.136 8.097 1.375 0.1384 -0.3664 -0.8123 1643TIP3 H170034 2.111 8.005 1.382 -2.5822 0.3939 2.4411 1643TIP3 H270035 2.072 8.135 1.314 0.0299 -0.3162 -0.6694 1644TIP3 OH270036 1.574 4.795 1.680 0.3628 0.5286 0.4095 1644TIP3 H170037 1.646 4.762 1.734 0.0009 1.0138 1.2148 1644TIP3 H270038 1.515 4.838 1.743 0.2368 1.6658 -0.4592 1645TIP3 OH270039 7.361 11.300 4.204 -0.3444 0.5205 -0.1648 1645TIP3 H170040 7.376 11.211 4.172 0.4099 1.3799 -2.3678 1645TIP3 H270041 7.446 11.343 4.199 0.3657 0.3582 4.7753 1646TIP3 OH270042 2.776 3.781 10.188 0.2591 0.1299 0.0440 1646TIP3 H170043 2.793 3.688 10.198 2.0395 0.3140 -0.8478 1646TIP3 H270044 2.816 3.821 10.266 0.3346 0.2239 -0.0425 1647TIP3 OH270045 6.146 3.394 11.228 -0.2336 0.2320 0.5209 1647TIP3 H170046 6.173 3.483 11.208 -0.6152 0.2613 0.1291 1647TIP3 H270047 6.191 3.340 11.164 1.6331 -0.0885 2.0261 1648TIP3 OH270048 4.071 0.279 3.769 0.3109 -0.8301 -0.4353 1648TIP3 H170049 4.151 0.246 3.727 -0.5075 -2.9738 -0.4315 1648TIP3 H270050 4.076 0.246 3.858 0.5948 1.1903 0.3533 1649TIP3 OH270051 10.469 0.244 4.100 0.1951 -0.4754 0.1308 1649TIP3 H170052 10.401 0.190 4.140 -0.4528 -0.8008 -1.3166 1649TIP3 H270053 10.456 0.331 4.137 0.4857 -1.0420 1.6001 1650TIP3 OH270054 10.328 8.606 12.459 0.1778 -0.4981 -0.4917 1650TIP3 H170055 10.283 8.528 12.425 0.0503 -0.1074 -1.2489 1650TIP3 H270056 10.277 8.680 12.427 -0.0720 -0.1020 0.7743 1651TIP3 OH270057 10.089 3.729 13.504 0.0382 0.0121 -0.2348 1651TIP3 H170058 10.102 3.658 13.567 -3.2857 -0.9040 -0.3995 1651TIP3 H270059 10.102 3.809 13.554 -2.2211 -0.6956 1.6651 1652TIP3 OH270060 7.898 3.919 1.828 -0.1928 0.4433 0.3322 1652TIP3 H170061 7.850 3.882 1.903 -0.2659 0.4955 0.3098 1652TIP3 H270062 7.952 3.846 1.797 -0.8246 0.1690 -0.1202 1653TIP3 OH270063 2.212 0.500 4.592 0.6405 -0.0928 -0.1422 1653TIP3 H170064 2.130 0.462 4.559 0.1117 -0.6237 1.6416 1653TIP3 H270065 2.229 0.452 4.673 1.4063 1.6688 0.7954 1654TIP3 OH270066 6.404 7.408 2.224 -0.2571 0.1719 -0.4737 1654TIP3 H170067 6.433 7.448 2.306 2.4874 -0.9374 -0.7896 1654TIP3 H270068 6.447 7.460 2.156 -2.8066 1.3188 -1.3179 1655TIP3 OH270069 0.704 1.030 5.341 -0.2342 -0.1871 -0.1742 1655TIP3 H170070 0.777 0.969 5.340 -0.4802 -0.5008 0.4755 1655TIP3 H270071 0.738 1.108 5.384 0.5320 0.7376 -2.3443 1656TIP3 OH270072 10.819 1.090 5.804 -0.4634 -0.3885 -0.4121 1656TIP3 H170073 10.843 1.030 5.874 0.5061 0.3492 -0.0867 1656TIP3 H270074 10.749 1.045 5.757 -0.5079 -1.2901 0.4722 1657TIP3 OH270075 5.452 2.979 3.899 -0.0625 -0.0120 0.5505 1657TIP3 H170076 5.423 2.955 3.811 -1.0660 0.8241 0.6318 1657TIP3 H270077 5.547 2.967 3.897 0.2494 2.0007 -1.3479 1658TIP3 OH270078 3.674 4.102 3.430 0.0229 -0.4037 -0.5900 1658TIP3 H170079 3.635 4.016 3.412 1.6703 -1.0021 -1.4751 1658TIP3 H270080 3.688 4.141 3.344 1.6602 -0.3747 -0.3479 1659TIP3 OH270081 2.624 8.484 9.894 0.1219 -0.1086 -0.5209 1659TIP3 H170082 2.665 8.477 9.808 -0.3684 1.8454 -0.9469 1659TIP3 H270083 2.581 8.569 9.894 -1.5890 -0.9036 0.9359 1660TIP3 OH270084 10.445 4.336 10.403 0.1141 -0.5788 0.3427 1660TIP3 H170085 10.496 4.395 10.459 0.1071 0.1101 -0.3578 1660TIP3 H270086 10.380 4.392 10.361 -0.0607 -1.1319 -0.1473 1661TIP3 OH270087 2.973 10.730 0.582 -0.3010 -0.3649 -1.1583 1661TIP3 H170088 2.974 10.634 0.576 -0.6458 -0.3594 -1.3552 1661TIP3 H270089 3.051 10.758 0.535 1.0603 -0.6410 0.8585 1662TIP3 OH270090 7.507 11.395 10.621 -0.0052 0.3821 -0.6873 1662TIP3 H170091 7.600 11.375 10.616 -0.0947 0.2639 -2.7967 1662TIP3 H270092 7.477 11.391 10.530 -2.5762 -2.0287 0.1074 1663TIP3 OH270093 8.737 11.276 0.669 0.4405 0.3322 -0.5365 1663TIP3 H170094 8.772 11.347 0.723 -1.0622 1.8052 -1.4432 1663TIP3 H270095 8.709 11.210 0.733 2.2824 0.2731 0.3007 1664TIP3 OH270096 0.693 3.377 2.947 0.1969 -0.1118 -0.7383 1664TIP3 H170097 0.762 3.399 2.884 2.1162 0.7934 1.5343 1664TIP3 H270098 0.679 3.283 2.936 -0.2296 0.1593 -3.1026 1665TIP3 OH270099 8.053 11.305 4.255 0.0402 -0.2951 -0.3603 1665TIP3 H170100 7.995 11.277 4.184 -1.0772 -0.6650 0.6592 1665TIP3 H270101 8.135 11.327 4.211 -0.6418 -0.4167 -1.7748 1666TIP3 OH270102 3.410 4.547 3.260 -0.8078 -0.5391 0.0942 1666TIP3 H170103 3.503 4.545 3.285 -0.8518 -1.0854 0.2229 1666TIP3 H270104 3.407 4.607 3.185 -0.9972 3.0124 2.6942 1667TIP3 OH270105 5.694 2.261 12.253 -0.2635 0.4639 0.1396 1667TIP3 H170106 5.610 2.256 12.206 0.1523 -0.6609 -0.5065 1667TIP3 H270107 5.760 2.243 12.187 0.5159 1.3573 0.6439 1668TIP3 OH270108 4.713 12.061 0.434 -0.0071 -0.2074 0.0743 1668TIP3 H170109 4.801 12.096 0.417 -0.2622 -0.3423 -1.6884 1668TIP3 H270110 4.729 11.971 0.463 0.4842 0.2437 1.2781 1669TIP3 OH270111 11.214 5.381 2.494 0.2037 -0.0518 0.5519 1669TIP3 H170112 11.197 5.297 2.537 0.2450 0.9772 2.7184 1669TIP3 H270113 11.150 5.440 2.532 1.3163 1.3029 0.3849 1670TIP3 OH270114 8.549 3.979 9.349 0.3433 0.1345 -0.0548 1670TIP3 H170115 8.567 4.053 9.290 3.2952 0.0161 0.5454 1670TIP3 H270116 8.557 3.901 9.293 0.0502 0.1302 -0.0967 1671TIP3 OH270117 2.863 9.777 4.512 -0.2530 -0.5073 0.6998 1671TIP3 H170118 2.838 9.788 4.603 -0.5269 -0.0899 0.5761 1671TIP3 H270119 2.829 9.855 4.468 2.3406 0.7522 0.7458 1672TIP3 OH270120 2.864 2.334 3.128 -0.3320 0.1409 0.3146 1672TIP3 H170121 2.926 2.366 3.193 -0.4326 0.7004 0.1391 1672TIP3 H270122 2.914 2.330 3.046 0.6163 -3.2255 0.8984 1673TIP3 OH270123 8.856 6.018 3.809 -0.7565 0.4918 0.1028 1673TIP3 H170124 8.890 6.008 3.897 0.0239 0.3560 -0.2069 1673TIP3 H270125 8.932 6.007 3.752 -1.4109 -0.3435 -0.6374 1674TIP3 OH270126 5.210 4.756 5.395 0.5034 -0.0677 -0.3153 1674TIP3 H170127 5.187 4.673 5.438 1.9573 -0.0882 0.5011 1674TIP3 H270128 5.142 4.817 5.424 -0.7262 -0.9919 -1.1158 1675TIP3 OH270129 10.932 6.200 10.712 -0.1259 0.2528 0.0593 1675TIP3 H170130 10.981 6.142 10.770 -1.0670 -2.3238 -1.5392 1675TIP3 H270131 10.842 6.195 10.744 -0.5342 -0.6716 -1.1583 1676TIP3 OH270132 9.782 9.672 11.087 0.0042 0.4088 0.0322 1676TIP3 H170133 9.859 9.625 11.121 -0.5069 -0.4265 0.0568 1676TIP3 H270134 9.749 9.721 11.162 -0.0813 -0.0404 0.2947 1677TIP3 OH270135 5.839 2.168 0.711 0.2952 0.1724 -0.1934 1677TIP3 H170136 5.897 2.218 0.767 0.1528 -0.0470 0.1520 1677TIP3 H270137 5.754 2.171 0.755 0.5358 -1.3563 0.4597 1678TIP3 OH270138 1.765 2.270 13.456 -0.7364 0.1757 -0.6531 1678TIP3 H170139 1.765 2.195 13.396 0.7033 -0.3042 -0.0938 1678TIP3 H270140 1.711 2.241 13.530 -1.8602 0.4709 -1.3422 1679TIP3 OH270141 5.929 8.021 11.363 0.4702 -0.0347 0.3272 1679TIP3 H170142 5.895 7.932 11.352 1.2627 -0.2246 -0.8762 1679TIP3 H270143 5.954 8.047 11.274 -0.0256 1.5101 0.6217 1680TIP3 OH270144 9.239 7.684 0.181 -0.6869 -0.0443 -0.3391 1680TIP3 H170145 9.243 7.748 0.110 1.5512 0.2459 -0.0152 1680TIP3 H270146 9.235 7.599 0.137 1.1717 0.1071 -0.8581 1681TIP3 OH270147 1.155 2.568 3.189 -0.2057 -0.3639 -0.6114 1681TIP3 H170148 1.154 2.514 3.110 0.5701 -0.2060 -0.7410 1681TIP3 H270149 1.197 2.650 3.161 1.6160 -0.9235 0.3301 1682TIP3 OH270150 11.359 3.284 12.381 0.1909 0.4133 0.4838 1682TIP3 H170151 11.338 3.246 12.466 -1.1298 0.5176 0.2344 1682TIP3 H270152 11.276 3.280 12.333 1.4125 -1.7836 -1.6583 1683TIP3 OH270153 2.973 1.229 1.262 0.2352 -0.0472 -0.0468 1683TIP3 H170154 3.049 1.201 1.314 1.7754 1.4575 -1.3506 1683TIP3 H270155 3.006 1.301 1.209 -1.3217 -1.2764 -2.9166 1684TIP3 OH270156 11.754 10.755 5.026 0.1488 0.2860 -0.0009 1684TIP3 H170157 11.807 10.728 5.102 0.5884 -1.1919 -0.7907 1684TIP3 H270158 11.670 10.781 5.064 0.4205 -0.2591 1.0233 1685TIP3 OH270159 6.323 1.861 0.589 -0.3201 0.2866 0.7006 1685TIP3 H170160 6.341 1.772 0.619 1.2194 0.7078 1.1428 1685TIP3 H270161 6.286 1.905 0.666 -1.7905 -0.1407 0.2686 1686TIP3 OH270162 10.374 2.536 9.500 0.1662 0.7597 -0.8630 1686TIP3 H170163 10.450 2.507 9.450 -1.2973 -1.2034 -2.0716 1686TIP3 H270164 10.362 2.469 9.567 0.0754 1.6021 -0.0053 1687TIP3 OH270165 12.092 3.837 12.251 -0.9311 0.0013 0.1942 1687TIP3 H170166 12.077 3.924 12.288 1.1078 0.8872 -0.8689 1687TIP3 H270167 12.148 3.792 12.315 -1.6405 -0.3836 0.5500 1688TIP3 OH270168 9.403 7.062 14.188 -0.0909 0.3487 -0.2188 1688TIP3 H170169 9.335 7.080 0.019 -0.2836 0.9782 -0.5889 1688TIP3 H270170 9.469 7.012 0.002 -1.4054 -1.4481 -0.1707 1689TIP3 OH270171 2.368 2.006 9.012 0.3023 0.5186 0.0695 1689TIP3 H170172 2.285 1.998 8.964 -0.0620 0.5737 0.6751 1689TIP3 H270173 2.430 1.951 8.963 -0.9018 -2.2519 1.4244 1690TIP3 OH270174 9.089 10.452 3.377 0.0006 0.6404 0.3738 1690TIP3 H170175 9.000 10.448 3.341 -0.9019 0.0323 2.4936 1690TIP3 H270176 9.082 10.513 3.450 1.9826 2.5999 -0.9397 1691TIP3 OH270177 1.968 12.253 0.265 -0.1819 0.4923 -0.3158 1691TIP3 H170178 1.892 12.195 0.265 -0.8639 1.2795 -2.2913 1691TIP3 H270179 1.931 0.078 0.246 1.3380 0.5021 -4.1487 1692TIP3 OH270180 5.498 7.026 11.631 -0.4805 0.0466 0.0507 1692TIP3 H170181 5.497 7.092 11.561 -1.2919 1.1331 1.0450 1692TIP3 H270182 5.423 7.048 11.686 -0.9141 -1.8632 0.3067 1693TIP3 OH270183 3.839 7.521 11.327 0.5563 0.8072 0.1399 1693TIP3 H170184 3.876 7.560 11.248 1.2636 0.1190 0.1112 1693TIP3 H270185 3.871 7.575 11.398 -0.5153 1.7451 -0.0692 1694TIP3 OH270186 5.756 9.964 12.801 -0.1144 -0.2186 -0.1664 1694TIP3 H170187 5.844 9.937 12.772 -0.2502 0.5567 -1.3251 1694TIP3 H270188 5.707 9.882 12.806 0.3290 -0.5280 -0.7353 1695TIP3 OH270189 0.865 3.903 13.192 0.9373 -0.1024 -0.1183 1695TIP3 H170190 0.841 3.870 13.278 -1.4717 1.9436 0.1238 1695TIP3 H270191 0.805 3.858 13.132 -0.4920 1.7030 -0.1094 1696TIP3 OH270192 7.269 8.303 8.978 -0.0610 -0.1412 -0.9535 1696TIP3 H170193 7.312 8.247 8.913 -0.1130 0.3773 -1.4371 1696TIP3 H270194 7.338 8.362 9.009 0.3522 -1.3535 0.5795 1697TIP3 OH270195 0.473 11.532 11.368 -0.5052 0.0372 -0.6912 1697TIP3 H170196 0.397 11.487 11.331 -0.5521 -0.1486 -0.3695 1697TIP3 H270197 0.436 11.594 11.431 -0.3651 -0.3572 -0.2167 1698TIP3 OH270198 10.183 3.873 11.532 -0.2018 0.0598 -0.1892 1698TIP3 H170199 10.151 3.960 11.557 -0.8702 -0.3689 0.5056 1698TIP3 H270200 10.255 3.890 11.472 -1.5555 1.0771 -1.6187 1699TIP3 OH270201 6.804 8.633 9.343 -0.1195 0.5214 0.4221 1699TIP3 H170202 6.747 8.682 9.284 0.7028 1.6355 0.5167 1699TIP3 H270203 6.830 8.556 9.293 0.3349 1.2996 -0.5756 1700TIP3 OH270204 0.613 10.497 3.338 0.1167 0.1181 1.0568 1700TIP3 H170205 0.623 10.537 3.252 -0.4490 2.1114 1.8583 1700TIP3 H270206 0.703 10.482 3.368 0.3353 0.2375 0.4713 1701TIP3 OH270207 10.009 7.419 0.213 -0.0805 -0.4339 -0.3520 1701TIP3 H170208 10.021 7.447 0.304 1.6826 -2.0360 -0.0323 1701TIP3 H270209 10.028 7.325 0.213 -1.8641 -0.8794 -2.0803 1702TIP3 OH270210 4.006 5.017 12.640 0.1324 0.0223 -0.7067 1702TIP3 H170211 4.069 5.024 12.568 0.1064 -1.9794 -0.9615 1702TIP3 H270212 3.926 4.983 12.600 -0.5183 0.7415 -0.0510 1703TIP3 OH270213 6.861 3.160 2.462 -0.3082 -0.0305 -0.1405 1703TIP3 H170214 6.776 3.164 2.418 -0.7643 -1.0015 0.5956 1703TIP3 H270215 6.886 3.251 2.476 -1.9682 0.2883 0.9850 1704TIP3 OH270216 11.281 7.612 10.431 0.1471 -0.2396 -0.5560 1704TIP3 H170217 11.374 7.622 10.411 0.3311 -1.0858 -0.1682 1704TIP3 H270218 11.266 7.518 10.429 -0.9364 -0.0658 -1.6302 1705TIP3 OH270219 12.217 8.079 12.425 -0.9855 1.0162 0.1141 1705TIP3 H170220 12.127 8.050 12.417 -0.7038 0.1944 -0.1992 1705TIP3 H270221 12.250 8.079 12.335 0.1211 -1.3776 0.4489 1706TIP3 OH270222 11.041 2.987 2.155 0.0377 0.5052 0.9895 1706TIP3 H170223 11.035 2.955 2.245 -1.4922 -0.9990 0.4043 1706TIP3 H270224 10.995 3.071 2.156 0.2065 0.5903 1.6507 1707TIP3 OH270225 1.321 11.124 4.061 -0.3689 0.2930 0.2007 1707TIP3 H170226 1.392 11.137 4.124 -0.0013 -0.2782 -0.0874 1707TIP3 H270227 1.241 11.128 4.113 -0.1720 1.5971 0.4415 1708TIP3 OH270228 7.967 4.442 11.212 0.4462 0.2147 0.2971 1708TIP3 H170229 7.967 4.415 11.303 -2.1275 1.3677 0.7148 1708TIP3 H270230 8.007 4.369 11.165 3.3297 0.2704 2.4411 1709TIP3 OH270231 11.041 5.083 11.209 0.9623 -0.4328 -0.0835 1709TIP3 H170232 11.102 5.045 11.272 -0.6401 -3.8602 -0.3657 1709TIP3 H270233 10.966 5.109 11.263 -0.2442 -3.0049 -0.3653 1710TIP3 OH270234 5.617 6.452 3.385 0.1452 -0.3854 -0.0673 1710TIP3 H170235 5.682 6.522 3.391 0.1327 -0.2652 -1.1271 1710TIP3 H270236 5.534 6.497 3.373 0.3891 -0.5202 -3.1111 1711TIP3 OH270237 7.065 7.685 0.249 0.4389 0.0291 -0.1961 1711TIP3 H170238 7.001 7.616 0.262 -0.1894 0.8126 1.0296 1711TIP3 H270239 7.139 7.660 0.304 -0.5223 1.1906 1.7652 1712TIP3 OH270240 10.455 7.365 1.240 -0.0324 -0.0501 -0.8272 1712TIP3 H170241 10.450 7.286 1.293 2.0702 0.7114 0.6608 1712TIP3 H270242 10.535 7.355 1.189 1.8178 2.1321 1.3718 1713TIP3 OH270243 7.332 3.085 2.165 0.3456 -0.2533 -0.5847 1713TIP3 H170244 7.347 3.170 2.124 -0.3376 0.4051 0.4992 1713TIP3 H270245 7.417 3.059 2.200 0.0301 1.2659 1.4496 1714TIP3 OH270246 6.430 12.171 13.547 0.1968 -0.2481 -0.2859 1714TIP3 H170247 6.514 12.143 13.583 0.8631 0.5661 -1.1506 1714TIP3 H270248 6.446 12.180 13.453 -1.1034 -0.9177 -0.5930 1715TIP3 OH270249 5.124 1.581 5.596 -0.2203 0.1969 -0.2792 1715TIP3 H170250 5.198 1.629 5.560 0.2284 0.9623 1.5229 1715TIP3 H270251 5.050 1.641 5.591 0.2418 1.0009 1.5706 1716TIP3 OH270252 7.126 10.504 0.905 -0.2188 -0.3753 -0.5275 1716TIP3 H170253 7.090 10.423 0.941 -0.8109 -0.4792 -1.3213 1716TIP3 H270254 7.158 10.479 0.818 0.7026 -0.0166 -0.3075 1717TIP3 OH270255 6.962 0.668 1.950 -0.8220 -0.6163 0.2259 1717TIP3 H170256 7.015 0.722 1.891 2.1605 -1.5730 1.7784 1717TIP3 H270257 6.931 0.596 1.896 0.2489 -0.4784 -0.6001 1718TIP3 OH270258 7.424 1.285 4.181 0.3967 0.0686 0.2544 1718TIP3 H170259 7.413 1.339 4.259 1.7875 1.0594 -0.1976 1718TIP3 H270260 7.428 1.348 4.109 -1.9095 -0.8654 -0.7936 1719TIP3 OH270261 7.470 7.142 12.164 0.1765 0.9980 -0.3665 1719TIP3 H170262 7.444 7.117 12.075 1.2949 1.1438 -0.7431 1719TIP3 H270263 7.557 7.105 12.175 0.5325 1.9762 0.2333 1720TIP3 OH270264 1.787 1.873 10.743 -0.1371 -0.2906 -0.2622 1720TIP3 H170265 1.805 1.815 10.669 1.5867 1.2105 -1.1140 1720TIP3 H270266 1.825 1.829 10.819 -1.2448 -1.4900 -0.3734 1721TIP3 OH270267 4.464 3.781 0.596 -0.1492 0.4340 0.5258 1721TIP3 H170268 4.479 3.778 0.691 3.9025 1.2971 0.0954 1721TIP3 H270269 4.483 3.693 0.566 -0.8830 0.3048 0.4235 1722TIP3 OH270270 9.709 4.153 4.627 0.0671 -0.6034 0.2064 1722TIP3 H170271 9.667 4.167 4.712 -0.2971 0.1338 -0.0820 1722TIP3 H270272 9.687 4.232 4.576 -1.0161 -1.7037 -1.1088 1723TIP3 OH270273 6.559 2.687 11.668 -0.3129 0.3203 0.3510 1723TIP3 H170274 6.572 2.643 11.584 -0.4676 0.3994 0.2849 1723TIP3 H270275 6.470 2.662 11.695 -0.3281 0.4354 0.4068 1724TIP3 OH270276 2.377 1.944 12.436 0.3965 -0.0407 0.2042 1724TIP3 H170277 2.422 1.936 12.352 -0.8468 0.7289 -0.5825 1724TIP3 H270278 2.321 2.021 12.425 -2.1766 -1.7332 0.5802 1725TIP3 OH270279 3.460 9.304 13.293 0.1331 0.7486 -0.0543 1725TIP3 H170280 3.538 9.346 13.328 -0.6804 1.3852 1.0544 1725TIP3 H270281 3.470 9.309 13.198 0.7860 2.0445 0.0706 1726TIP3 OH270282 7.955 4.160 10.018 -0.5940 -0.4205 -0.2046 1726TIP3 H170283 7.916 4.073 10.025 -0.5026 -0.6069 -1.6151 1726TIP3 H270284 7.881 4.218 9.999 -0.6526 -0.1808 0.7134 1727TIP3 OH270285 3.792 4.017 13.003 -0.8363 0.2792 0.1481 1727TIP3 H170286 3.848 4.036 13.078 -2.6421 -0.4567 1.7868 1727TIP3 H270287 3.849 3.972 12.940 0.3725 -0.5594 1.7724 1728TIP3 OH270288 1.427 4.298 1.971 0.6348 0.2317 -0.4727 1728TIP3 H170289 1.426 4.379 1.921 -0.8479 0.4946 -0.0498 1728TIP3 H270290 1.474 4.236 1.915 0.1037 0.8637 -1.6477 1729TIP3 OH270291 1.682 1.751 11.942 -0.1725 -0.1733 -0.0363 1729TIP3 H170292 1.714 1.815 12.007 -1.9220 1.5363 -0.7637 1729TIP3 H270293 1.684 1.799 11.859 0.1324 -1.6772 -0.9320 1730TIP3 OH270294 9.506 11.128 9.890 -0.3197 -0.0333 -0.0823 1730TIP3 H170295 9.588 11.176 9.882 -1.1348 1.3718 -0.4052 1730TIP3 H270296 9.483 11.105 9.800 0.5179 -1.9039 0.1345 1731TIP3 OH270297 11.761 0.796 12.387 0.1206 -0.4891 -0.5162 1731TIP3 H170298 11.808 0.879 12.388 2.3212 -1.6769 0.3134 1731TIP3 H270299 11.693 0.807 12.454 -0.1411 0.8943 -0.9726 1732TIP3 OH270300 9.574 0.072 11.874 0.4214 0.5135 -0.4851 1732TIP3 H170301 9.526 0.066 11.791 -0.2607 -0.5084 -0.0307 1732TIP3 H270302 9.615 0.158 11.871 0.3334 0.5359 -1.8447 1733TIP3 OH270303 12.022 4.315 12.494 -0.2583 0.3263 0.5779 1733TIP3 H170304 11.931 4.333 12.471 -0.7515 1.2399 2.8744 1733TIP3 H270305 12.024 4.222 12.517 -0.4642 0.1604 -0.0831 1734TIP3 OH270306 3.658 5.407 12.726 0.0868 0.7190 -0.1308 1734TIP3 H170307 3.738 5.412 12.778 -0.1095 0.3064 0.2170 1734TIP3 H270308 3.658 5.487 12.674 0.3407 1.0917 0.4331 1735TIP3 OH270309 9.879 12.063 10.560 0.5731 -0.3807 0.5165 1735TIP3 H170310 9.903 12.004 10.488 -0.5777 0.6036 -0.7188 1735TIP3 H270311 9.788 12.041 10.580 -0.3807 1.8908 -0.9691 1736TIP3 OH270312 7.037 8.535 0.752 -0.4908 -0.6758 -0.5721 1736TIP3 H170313 7.059 8.506 0.841 0.5233 -1.0053 -0.9141 1736TIP3 H270314 7.023 8.630 0.761 1.4082 -0.3684 -0.3441 1737TIP3 OH270315 8.386 1.253 4.167 -0.3713 -0.4460 -0.3520 1737TIP3 H170316 8.417 1.209 4.089 -0.8303 -1.0534 -0.1972 1737TIP3 H270317 8.368 1.183 4.230 0.1366 0.0369 0.3556 1738TIP3 OH270318 9.165 2.400 11.013 0.4695 0.5360 0.1885 1738TIP3 H170319 9.098 2.468 11.019 -1.0115 -0.8791 0.4351 1738TIP3 H270320 9.198 2.392 11.103 -0.3226 0.0309 0.4493 1739TIP3 OH270321 1.426 0.236 1.864 0.3610 -0.6744 -0.2971 1739TIP3 H170322 1.473 0.319 1.878 -1.8997 0.6282 0.0948 1739TIP3 H270323 1.440 0.217 1.771 0.8476 0.2044 -0.4205 1740TIP3 OH270324 2.222 11.079 9.808 0.3386 -0.3239 0.0147 1740TIP3 H170325 2.218 11.163 9.762 0.9018 0.5876 1.5404 1740TIP3 H270326 2.156 11.087 9.878 0.3548 -1.1751 0.1335 1741TIP3 OH270327 8.787 0.555 11.465 -0.5737 -0.1146 -0.0011 1741TIP3 H170328 8.786 0.588 11.375 0.5156 -0.6721 -0.2288 1741TIP3 H270329 8.727 0.613 11.512 0.3234 1.4152 -0.6597 1742TIP3 OH270330 10.267 7.594 2.504 0.8686 -0.3424 -0.1896 1742TIP3 H170331 10.356 7.561 2.517 0.0216 -1.7403 3.1532 1742TIP3 H270332 10.261 7.670 2.563 -0.4169 -0.8857 0.4123 1743TIP3 OH270333 2.333 7.976 4.096 -0.0903 -0.7681 -0.3447 1743TIP3 H170334 2.425 7.974 4.071 0.1047 -0.3769 0.3074 1743TIP3 H270335 2.314 8.068 4.113 -0.9194 -0.6846 -1.5713 1744TIP3 OH270336 8.081 12.209 2.141 -0.3860 -0.1502 0.1917 1744TIP3 H170337 8.094 0.028 2.090 -0.9586 -0.6733 -0.8187 1744TIP3 H270338 8.151 12.210 2.206 0.5874 0.3846 -0.8219 1745TIP3 OH270339 4.180 11.910 12.574 -0.0590 -0.2972 -0.1233 1745TIP3 H170340 4.204 11.922 12.482 0.0284 0.1941 -0.0407 1745TIP3 H270341 4.260 11.926 12.623 -0.6785 2.2302 0.2089 1746TIP3 OH270342 5.041 7.435 5.719 -0.2977 -0.2497 -0.2609 1746TIP3 H170343 5.133 7.459 5.726 -0.3043 -0.6780 2.1663 1746TIP3 H270344 5.042 7.347 5.682 0.1550 0.2234 -1.4403 1747TIP3 OH270345 8.049 3.944 3.709 0.0696 0.0921 -0.1428 1747TIP3 H170346 8.094 3.916 3.789 -0.2623 0.1008 0.0521 1747TIP3 H270347 8.114 3.994 3.660 1.2230 -2.4095 -1.3228 1748TIP3 OH270348 3.631 3.103 4.768 0.0131 -0.2453 0.0803 1748TIP3 H170349 3.565 3.145 4.824 -1.4432 -0.9220 -1.0755 1748TIP3 H270350 3.663 3.029 4.821 0.0775 0.2635 0.7668 1749TIP3 OH270351 2.711 2.321 3.431 0.5121 -0.4359 0.0317 1749TIP3 H170352 2.640 2.277 3.478 -1.0414 0.5566 -1.2370 1749TIP3 H270353 2.731 2.262 3.358 -1.4817 0.7665 -1.5958 1750TIP3 OH270354 11.000 7.807 13.433 0.6054 0.0872 -0.7254 1750TIP3 H170355 11.085 7.840 13.463 0.6246 0.2225 -0.9283 1750TIP3 H270356 10.948 7.801 13.512 1.6372 -2.5435 -0.1370 1751TIP3 OH270357 5.401 1.702 3.221 0.0786 -0.7263 0.3326 1751TIP3 H170358 5.375 1.748 3.141 -0.1119 0.9610 1.3276 1751TIP3 H270359 5.496 1.709 3.222 0.0655 -0.5466 0.3706 1752TIP3 OH270360 8.568 9.470 1.188 0.4546 -0.0559 -0.5697 1752TIP3 H170361 8.641 9.411 1.202 1.1862 0.7353 -0.9667 1752TIP3 H270362 8.576 9.535 1.259 -1.0956 -1.1214 0.6630 1753TIP3 OH270363 6.292 7.203 0.162 0.0906 0.0818 -0.8897 1753TIP3 H170364 6.316 7.196 0.254 -1.4166 0.4580 -0.4356 1753TIP3 H270365 6.350 7.143 0.117 1.1369 0.2054 0.2474 1754TIP3 OH270366 6.201 3.655 9.835 -0.0601 0.0822 -0.1234 1754TIP3 H170367 6.277 3.600 9.850 0.3747 0.0118 -2.3145 1754TIP3 H270368 6.164 3.624 9.753 -1.7453 0.9124 0.2782 1755TIP3 OH270369 3.551 10.512 10.702 0.6702 0.8876 -0.7065 1755TIP3 H170370 3.555 10.458 10.781 1.3645 0.4024 -1.0638 1755TIP3 H270371 3.628 10.487 10.651 0.2906 1.2666 -1.4944 1756TIP3 OH270372 11.064 8.488 9.160 0.7417 -0.0933 -0.7112 1756TIP3 H170373 11.028 8.574 9.182 0.0186 -0.6413 0.2934 1756TIP3 H270374 11.129 8.471 9.228 -0.2171 -1.0045 -0.0000 1757TIP3 OH270375 10.757 8.816 0.065 0.3391 0.0040 0.0500 1757TIP3 H170376 10.763 8.875 0.140 -0.6895 0.7125 -0.4002 1757TIP3 H270377 10.846 8.809 0.032 0.2244 3.2925 -1.3480 1758TIP3 OH270378 9.930 11.707 11.146 -0.1442 0.0860 0.0009 1758TIP3 H170379 9.904 11.635 11.088 0.6760 -0.1028 -0.1466 1758TIP3 H270380 9.856 11.768 11.143 -0.5106 -0.3724 -0.5036 1759TIP3 OH270381 1.958 10.177 11.405 -0.7262 0.3846 0.0639 1759TIP3 H170382 1.976 10.220 11.321 1.9561 -0.0893 0.3183 1759TIP3 H270383 2.039 10.186 11.454 -1.7413 -0.6977 2.0471 1760TIP3 OH270384 4.845 9.188 4.117 0.1791 -0.0490 0.4110 1760TIP3 H170385 4.769 9.136 4.089 0.7120 -0.1750 -0.8671 1760TIP3 H270386 4.897 9.127 4.169 -0.5562 0.0239 1.2602 1761TIP3 OH270387 6.101 0.269 5.048 -0.3148 -0.3710 -0.7965 1761TIP3 H170388 6.105 0.218 5.129 -1.5065 -2.9165 -2.2256 1761TIP3 H270389 6.024 0.324 5.058 -0.6643 -0.9342 -0.3253 1762TIP3 OH270390 1.865 11.593 4.107 -0.7136 -0.9809 -0.4380 1762TIP3 H170391 1.821 11.511 4.085 -0.5894 -0.7140 -1.7712 1762TIP3 H270392 1.845 11.651 4.034 -0.4107 0.0380 0.2608 1763TIP3 OH270393 5.422 10.479 11.910 -0.1608 -1.0068 0.9021 1763TIP3 H170394 5.435 10.558 11.857 -1.2190 -0.4286 1.4652 1763TIP3 H270395 5.362 10.426 11.858 1.2786 -1.9062 0.0880 1764TIP3 OH270396 8.453 2.701 2.992 -0.2513 -0.4302 -0.2353 1764TIP3 H170397 8.468 2.722 2.900 0.6995 -1.0146 -0.2164 1764TIP3 H270398 8.520 2.750 3.040 -0.3060 -0.6707 0.0953 1765TIP3 OH270399 10.400 0.042 4.980 0.2790 -0.2631 -0.8469 1765TIP3 H170400 10.306 0.029 4.967 0.2531 -0.1533 -0.7624 1765TIP3 H270401 10.439 0.025 4.894 -0.0364 1.9220 -1.4544 1766TIP3 OH270402 10.067 9.899 1.299 -0.2558 -0.2873 0.0442 1766TIP3 H170403 10.124 9.945 1.238 -0.1137 -0.9240 -0.3059 1766TIP3 H270404 10.038 9.821 1.252 0.3424 -1.1202 0.9876 1767TIP3 OH270405 1.426 11.119 0.207 -0.0173 0.2541 -0.3527 1767TIP3 H170406 1.521 11.126 0.213 -0.1826 3.5724 0.7546 1767TIP3 H270407 1.410 11.067 0.129 2.6458 -2.2063 0.5557 1768TIP3 OH270408 2.528 1.268 1.173 -0.0594 -0.1694 0.2549 1768TIP3 H170409 2.530 1.237 1.082 -0.1211 0.1772 0.1329 1768TIP3 H270410 2.587 1.344 1.173 0.2979 -0.4463 0.6083 1769TIP3 OH270411 9.134 4.541 14.044 -0.3082 0.6614 -0.1435 1769TIP3 H170412 9.182 4.535 14.126 0.7007 2.7086 -0.5293 1769TIP3 H270413 9.144 4.455 14.003 -2.3524 -1.0629 2.6051 1770TIP3 OH270414 10.751 2.460 10.100 0.1894 0.1908 0.5352 1770TIP3 H170415 10.813 2.500 10.039 -0.9250 1.2582 0.0573 1770TIP3 H270416 10.805 2.430 10.173 1.6443 -1.6065 -1.1629 1771TIP3 OH270417 5.735 8.307 13.333 -0.0557 0.3196 0.5471 1771TIP3 H170418 5.801 8.359 13.287 0.5213 0.3458 1.3912 1771TIP3 H270419 5.673 8.371 13.368 -0.6264 0.2862 -0.3651 1772TIP3 OH270420 3.871 2.750 12.540 0.0447 0.1172 -0.3160 1772TIP3 H170421 3.906 2.700 12.467 0.9169 -0.7415 0.6626 1772TIP3 H270422 3.793 2.702 12.567 0.0259 0.1329 -0.3420 1773TIP3 OH270423 5.110 1.634 12.292 0.1960 -0.2368 -0.4590 1773TIP3 H170424 5.079 1.702 12.351 -1.0451 -1.4518 0.3601 1773TIP3 H270425 5.071 1.655 12.208 -0.9029 -0.3838 -0.0067 1774TIP3 OH270426 3.610 0.561 9.310 -0.2416 -0.0403 -0.1428 1774TIP3 H170427 3.623 0.656 9.301 -1.3515 -0.0546 -3.0314 1774TIP3 H270428 3.522 0.552 9.347 -0.2408 0.0526 -0.1174 1775TIP3 OH270429 8.576 4.855 12.706 0.0220 0.0712 -0.0749 1775TIP3 H170430 8.605 4.788 12.768 1.0852 1.3374 0.8460 1775TIP3 H270431 8.570 4.809 12.622 1.9440 -0.9129 0.2762 1776TIP3 OH270432 3.354 11.021 5.091 0.2226 0.4472 -0.6019 1776TIP3 H170433 3.377 10.946 5.145 -0.9941 0.1597 -0.4528 1776TIP3 H270434 3.301 11.077 5.149 -0.3450 0.5685 -1.2219 1777TIP3 OH270435 0.993 4.865 0.658 0.1951 0.1819 -0.4660 1777TIP3 H170436 0.966 4.840 0.570 0.1459 0.2049 -0.4575 1777TIP3 H270437 1.026 4.784 0.697 -1.9293 -0.3787 0.3065 1778TIP3 OH270438 3.183 5.599 10.133 0.0455 0.1229 0.4001 1778TIP3 H170439 3.250 5.668 10.135 -0.0987 0.3126 -0.7523 1778TIP3 H270440 3.224 5.527 10.085 -0.5424 0.2083 -0.2363 1779TIP3 OH270441 10.133 4.898 0.648 -0.3720 -0.2193 0.1259 1779TIP3 H170442 10.064 4.911 0.713 -2.0477 -1.2342 -1.3675 1779TIP3 H270443 10.132 4.804 0.629 -1.1590 0.2523 -2.5940 1780TIP3 OH270444 0.389 2.540 2.495 -0.7777 0.3202 -0.2355 1780TIP3 H170445 0.365 2.631 2.478 1.4585 1.1369 0.6107 1780TIP3 H270446 0.450 2.518 2.424 0.3118 0.2303 0.6819 1781TIP3 OH270447 3.728 0.914 14.173 0.0876 0.2894 0.2759 1781TIP3 H170448 3.788 0.913 14.099 0.9321 -0.3615 0.9509 1781TIP3 H270449 3.717 0.822 14.197 -1.3541 0.3688 0.0464 1782TIP3 OH270450 1.007 1.696 9.982 0.0113 -0.0825 -0.3644 1782TIP3 H170451 0.944 1.766 9.999 0.0789 -0.2024 0.3982 1782TIP3 H270452 0.984 1.665 9.895 0.5740 1.5229 -1.1375 1783TIP3 OH270453 10.933 1.416 0.337 0.1441 -0.7262 -0.2988 1783TIP3 H170454 10.926 1.324 0.362 0.8054 -0.5379 0.5968 1783TIP3 H270455 10.869 1.461 0.392 1.4336 -0.3460 0.9432 1784TIP3 OH270456 5.694 0.767 11.712 -0.2237 -0.3837 0.4889 1784TIP3 H170457 5.651 0.745 11.630 3.9698 -0.0474 -2.1094 1784TIP3 H270458 5.728 0.684 11.745 0.2684 -0.1788 0.5075 1785TIP3 OH270459 10.689 9.565 0.274 -0.4203 0.3319 0.7151 1785TIP3 H170460 10.773 9.566 0.228 -0.5002 1.0908 0.5713 1785TIP3 H270461 10.656 9.654 0.265 -0.8516 0.2576 1.4920 1786TIP3 OH270462 1.167 11.553 3.337 -0.6457 -0.4066 0.1840 1786TIP3 H170463 1.250 11.597 3.321 0.4262 -2.0923 0.8382 1786TIP3 H270464 1.189 11.460 3.336 -3.1440 -1.1354 -3.1477 1787TIP3 OH270465 7.191 11.794 0.760 -0.5953 -0.0146 0.3644 1787TIP3 H170466 7.158 11.816 0.673 0.7905 1.7433 0.2285 1787TIP3 H270467 7.208 11.878 0.801 3.3793 -0.6794 0.4910 1788TIP3 OH270468 11.162 0.211 13.208 0.5502 0.5746 -0.2768 1788TIP3 H170469 11.074 0.192 13.240 2.0494 -2.6168 2.7324 1788TIP3 H270470 11.163 0.305 13.194 -2.9994 0.8882 0.7082 1789TIP3 OH270471 9.845 1.020 10.091 0.2584 -0.2773 -0.4140 1789TIP3 H170472 9.804 1.085 10.149 2.1490 -0.4322 1.1819 1789TIP3 H270473 9.818 0.936 10.128 0.9755 -0.3761 -0.1004 1790TIP3 OH270474 10.104 3.055 14.030 -0.3134 -0.2501 -0.1662 1790TIP3 H170475 10.150 3.050 14.114 0.4204 4.3363 -0.0815 1790TIP3 H270476 10.020 3.097 14.051 -0.4282 0.3074 -1.6394 1791TIP3 OH270477 7.616 0.554 1.963 0.4661 0.3238 -0.2814 1791TIP3 H170478 7.704 0.583 1.988 0.1410 2.3134 -1.2636 1791TIP3 H270479 7.562 0.572 2.040 0.5821 0.8795 -0.3236 1792TIP3 OH270480 1.600 5.530 12.909 0.0104 0.5551 -0.3937 1792TIP3 H170481 1.659 5.459 12.885 0.2645 -0.1160 1.9442 1792TIP3 H270482 1.513 5.489 12.915 0.3291 0.0915 2.0517 1793TIP3 OH270483 4.019 2.942 2.203 -0.9748 0.4097 0.2250 1793TIP3 H170484 4.082 2.914 2.137 -0.8600 0.3043 0.3765 1793TIP3 H270485 4.053 3.026 2.233 -0.3010 -0.1389 1.0723 1794TIP3 OH270486 10.170 0.652 12.076 -0.2910 -0.4375 -0.3155 1794TIP3 H170487 10.092 0.691 12.036 0.2166 0.6341 -0.2991 1794TIP3 H270488 10.222 0.620 12.002 0.0227 0.3503 -0.4480 1795TIP3 OH270489 10.498 10.065 2.574 -0.0446 -0.0909 -0.3042 1795TIP3 H170490 10.414 10.111 2.570 -0.5654 -0.9125 0.7689 1795TIP3 H270491 10.540 10.087 2.491 -1.2863 0.3992 -0.8431 1796TIP3 OH270492 5.215 4.803 10.366 0.6430 -0.2919 -0.4634 1796TIP3 H170493 5.197 4.716 10.328 1.8224 -1.3477 1.2508 1796TIP3 H270494 5.134 4.824 10.414 0.6908 -0.9227 -0.0839 1797TIP3 OH270495 0.945 11.796 5.340 0.1411 -0.5272 -0.0973 1797TIP3 H170496 0.892 11.788 5.420 1.6535 -1.2488 0.8832 1797TIP3 H270497 1.029 11.828 5.371 -0.2934 2.6875 -1.8814 1798TIP3 OH270498 9.824 7.589 0.084 -0.2055 -0.3327 -0.0854 1798TIP3 H170499 9.804 7.666 0.137 -0.6484 -0.1032 -0.5757 1798TIP3 H270500 9.908 7.558 0.118 0.1497 0.5620 -0.1023 1799TIP3 OH270501 2.046 12.158 2.051 0.2503 0.0088 0.3118 1799TIP3 H170502 2.122 12.127 2.003 -0.2770 -2.4054 0.9030 1799TIP3 H270503 2.056 12.253 2.054 2.6128 -0.1574 -0.6057 1800TIP3 OH270504 2.411 0.945 3.663 0.4700 0.1001 -0.6134 1800TIP3 H170505 2.469 1.003 3.613 -0.3437 1.2008 -0.3139 1800TIP3 H270506 2.409 0.983 3.751 -0.4058 -0.1462 -0.5222 1801TIP3 OH270507 12.220 11.446 13.672 0.2167 0.0549 -0.0403 1801TIP3 H170508 12.230 11.356 13.701 1.0741 -0.1077 -0.8070 1801TIP3 H270509 12.192 11.493 13.751 0.3580 -0.7649 0.5152 1802TIP3 OH270510 3.293 2.557 3.639 -0.0526 0.0480 -0.2911 1802TIP3 H170511 3.367 2.528 3.586 -1.0926 -1.1266 -1.1675 1802TIP3 H270512 3.243 2.614 3.581 -0.8528 -0.7227 -0.3777 1803TIP3 OH270513 1.147 7.930 9.215 0.4915 0.0873 0.1894 1803TIP3 H170514 1.093 7.873 9.271 1.7005 -0.7571 0.5215 1803TIP3 H270515 1.098 7.935 9.133 -0.4065 -0.1486 0.6888 1804TIP3 OH270516 11.200 11.494 10.582 0.0425 -0.1879 0.3465 1804TIP3 H170517 11.152 11.552 10.642 -0.1369 0.3278 -0.2887 1804TIP3 H270518 11.162 11.511 10.496 0.0689 -1.1685 0.1231 1805TIP3 OH270519 7.732 11.656 3.502 -0.1967 -0.0546 0.0936 1805TIP3 H170520 7.657 11.668 3.444 0.8118 -0.1915 -1.3000 1805TIP3 H270521 7.807 11.644 3.442 1.2004 1.6390 1.4066 1806TIP3 OH270522 1.835 9.822 3.677 -0.1657 0.1355 -0.9875 1806TIP3 H170523 1.885 9.894 3.716 0.0174 -0.5132 0.0133 1806TIP3 H270524 1.856 9.746 3.732 -2.5087 -0.0998 -0.3038 1807TIP3 OH270525 4.163 7.115 13.588 -0.4525 -1.0501 0.2856 1807TIP3 H170526 4.097 7.156 13.644 1.9813 1.4956 1.5222 1807TIP3 H270527 4.193 7.039 13.638 0.3133 0.0877 1.6330 1808TIP3 OH270528 10.602 0.646 12.354 -0.9013 0.0275 0.1171 1808TIP3 H170529 10.677 0.666 12.297 0.3839 -1.6754 1.1175 1808TIP3 H270530 10.526 0.653 12.296 0.1561 0.4633 -1.2784 1809TIP3 OH270531 2.701 7.533 10.449 -0.1352 0.2455 -0.3538 1809TIP3 H170532 2.648 7.508 10.525 -2.9338 -0.9952 -2.5501 1809TIP3 H270533 2.652 7.603 10.407 0.4137 -0.2809 -1.9459 1810TIP3 OH270534 6.346 5.467 13.387 0.1155 0.2228 -0.4013 1810TIP3 H170535 6.413 5.457 13.318 0.4317 -1.2848 0.0947 1810TIP3 H270536 6.264 5.447 13.343 0.2448 -0.1367 -0.4804 1811TIP3 OH270537 0.805 2.660 14.187 -0.4931 0.8383 0.4131 1811TIP3 H170538 0.719 2.664 14.145 -0.2283 0.8059 -0.1457 1811TIP3 H270539 0.865 2.638 14.116 0.2956 3.0228 0.3069 1812TIP3 OH270540 6.479 0.436 9.054 0.4859 0.0222 -0.2824 1812TIP3 H170541 6.429 0.487 8.990 2.8679 0.4802 -1.9139 1812TIP3 H270542 6.432 0.353 9.061 -0.8232 0.6454 -1.2561 1813TIP3 OH270543 4.838 5.949 3.350 -0.0747 -0.3363 0.3601 1813TIP3 H170544 4.853 5.908 3.265 -1.1272 -2.0346 0.9332 1813TIP3 H270545 4.925 5.959 3.388 0.4709 1.0752 -1.1522 1814TIP3 OH270546 3.349 11.495 9.676 -0.5751 0.9058 -0.0073 1814TIP3 H170547 3.352 11.440 9.598 -0.3083 0.3920 0.3600 1814TIP3 H270548 3.394 11.444 9.743 -1.0873 1.2033 0.5690 1815TIP3 OH270549 2.989 0.454 11.442 -0.0272 -0.1108 0.1929 1815TIP3 H170550 2.951 0.370 11.469 0.2392 -0.5799 -0.8236 1815TIP3 H270551 2.938 0.479 11.365 -0.3562 0.8638 0.7173 1816TIP3 OH270552 11.871 3.126 12.904 -0.2719 0.3699 0.6967 1816TIP3 H170553 11.952 3.157 12.944 0.2535 -0.3658 0.2319 1816TIP3 H270554 11.899 3.086 12.822 -1.0689 -0.1907 0.6878 1817TIP3 OH270555 8.202 11.993 0.959 -0.3738 0.2786 -0.2961 1817TIP3 H170556 8.275 11.969 1.017 -1.9945 -1.1374 1.2622 1817TIP3 H270557 8.147 12.051 1.012 -2.1206 -1.3988 -0.1557 1818TIP3 OH270558 5.484 2.731 9.261 -0.0405 -0.1454 0.1121 1818TIP3 H170559 5.557 2.675 9.288 -0.7974 -1.1816 0.0756 1818TIP3 H270560 5.504 2.816 9.300 0.7102 -0.6571 0.8963 1819TIP3 OH270561 4.308 3.190 3.119 -0.7633 0.4178 -0.3731 1819TIP3 H170562 4.358 3.178 3.039 1.4925 -1.6683 1.1896 1819TIP3 H270563 4.314 3.106 3.164 -1.6099 1.5942 2.1507 1820TIP3 OH270564 6.798 3.367 2.759 0.4970 0.6435 0.6252 1820TIP3 H170565 6.805 3.400 2.670 1.6908 -0.1878 0.3899 1820TIP3 H270566 6.888 3.348 2.785 0.0694 -0.1102 1.6247 1821TIP3 OH270567 9.108 10.790 12.885 0.1050 0.6280 0.0925 1821TIP3 H170568 9.094 10.839 12.966 -2.1051 -0.5073 0.4750 1821TIP3 H270569 9.025 10.796 12.838 0.7596 -0.2294 -1.2561 1822TIP3 OH270570 11.160 4.838 2.415 -0.3804 0.4605 -1.0369 1822TIP3 H170571 11.226 4.834 2.484 -0.8528 -0.6614 -0.6277 1822TIP3 H270572 11.200 4.891 2.347 0.8542 0.0097 -0.6863 1823TIP3 OH270573 6.079 3.479 2.521 0.2572 -0.6417 -0.1724 1823TIP3 H170574 6.060 3.463 2.429 0.3767 0.9448 -0.5017 1823TIP3 H270575 6.042 3.565 2.539 -0.8989 -1.4599 1.6256 1824TIP3 OH270576 2.443 0.896 14.090 0.3022 1.0540 0.3415 1824TIP3 H170577 2.506 0.831 14.122 -1.6583 0.0501 2.3795 1824TIP3 H270578 2.407 0.858 14.010 -0.2597 -0.0303 1.1004 1825TIP3 OH270579 11.624 7.094 10.494 -0.5982 -0.7171 0.2867 1825TIP3 H170580 11.654 7.183 10.514 -0.0459 -1.0439 0.9895 1825TIP3 H270581 11.572 7.069 10.571 -1.6398 -0.6214 -0.3732 1826TIP3 OH270582 10.712 11.763 0.391 0.1002 -0.2857 0.3225 1826TIP3 H170583 10.736 11.851 0.360 -0.3930 -0.1340 0.3604 1826TIP3 H270584 10.765 11.750 0.469 -2.4314 1.5118 2.5198 1827TIP3 OH270585 7.556 1.371 10.139 -0.1450 -0.0229 -0.4708 1827TIP3 H170586 7.539 1.285 10.178 -3.5135 1.5692 2.0672 1827TIP3 H270587 7.624 1.410 10.195 -1.8618 0.5868 1.2941 1828TIP3 OH270588 3.119 1.314 1.843 -0.6751 0.3067 -0.3253 1828TIP3 H170589 3.088 1.376 1.776 -1.0958 1.0527 0.5368 1828TIP3 H270590 3.212 1.336 1.854 -1.5236 3.2275 2.4277 1829TIP3 OH270591 1.463 8.402 1.890 -0.7762 0.3662 -0.0270 1829TIP3 H170592 1.403 8.331 1.916 -0.0543 0.4500 2.0861 1829TIP3 H270593 1.418 8.446 1.818 -0.8512 -2.7301 -2.0299 1830TIP3 OH270594 9.627 10.477 2.564 0.0979 0.0255 0.3236 1830TIP3 H170595 9.592 10.557 2.603 -0.7692 -0.2381 0.1136 1830TIP3 H270596 9.680 10.508 2.491 -0.8247 0.3939 -0.2154 1831TIP3 OH270597 9.090 9.755 13.039 0.2250 0.2269 0.4359 1831TIP3 H170598 9.127 9.794 12.960 -0.8679 0.2054 -0.1057 1831TIP3 H270599 9.111 9.817 13.109 3.3110 -0.8780 0.6446 1832TIP3 OH270600 6.907 2.091 2.261 0.4054 0.4419 0.7223 1832TIP3 H170601 6.963 2.019 2.289 2.0005 0.8547 -1.1942 1832TIP3 H270602 6.873 2.062 2.176 -0.3804 1.2043 0.7683 1833TIP3 OH270603 2.499 6.960 13.435 0.0205 0.5413 0.0398 1833TIP3 H170604 2.469 6.985 13.522 -0.5052 0.4901 -0.1226 1833TIP3 H270605 2.589 6.931 13.448 -0.0492 0.5538 0.5641 1834TIP3 OH270606 1.374 8.413 11.583 -0.3236 0.2346 -0.0167 1834TIP3 H170607 1.290 8.443 11.550 -0.4310 -0.1333 -0.0906 1834TIP3 H270608 1.439 8.456 11.527 -0.4630 0.5819 0.0926 1835TIP3 OH270609 8.641 8.140 12.235 0.2870 -0.0217 -0.2159 1835TIP3 H170610 8.664 8.228 12.263 -0.4829 0.1284 -0.0341 1835TIP3 H270611 8.643 8.143 12.139 -0.9684 0.5425 -0.2396 1836TIP3 OH270612 8.358 11.594 14.177 0.7587 -0.2657 0.4106 1836TIP3 H170613 8.397 11.565 14.095 -1.7667 -2.0350 -0.2688 1836TIP3 H270614 8.298 11.664 14.152 1.7538 0.9206 1.1586 1837TIP3 OH270615 4.289 5.319 11.340 -0.0120 -0.4005 -0.4918 1837TIP3 H170616 4.350 5.379 11.299 3.0921 -1.0018 2.7706 1837TIP3 H270617 4.316 5.232 11.310 -0.0044 -0.5860 0.0279 1838TIP3 OH270618 5.012 4.713 10.067 -0.1265 -0.2776 -0.1424 1838TIP3 H170619 4.962 4.792 10.087 -0.3863 -0.5503 0.3078 1838TIP3 H270620 4.990 4.652 10.137 0.9628 -0.3528 0.1639 1839TIP3 OH270621 5.580 5.696 2.517 -0.4962 -0.1141 -0.0231 1839TIP3 H170622 5.498 5.727 2.478 -0.7780 -0.6111 0.1720 1839TIP3 H270623 5.604 5.619 2.465 -0.0029 0.1903 -0.2551 1840TIP3 OH270624 6.641 11.934 11.470 0.0918 0.7541 0.0962 1840TIP3 H170625 6.633 12.019 11.425 1.5471 0.4717 -0.7559 1840TIP3 H270626 6.723 11.941 11.518 1.2225 -0.8431 -1.5179 1841TIP3 OH270627 2.714 2.292 2.594 -0.0005 0.3462 0.2240 1841TIP3 H170628 2.780 2.346 2.639 1.5574 -0.6737 -0.7638 1841TIP3 H270629 2.701 2.218 2.653 0.7189 -0.0997 -0.1666 1842TIP3 OH270630 4.583 7.541 2.029 0.5776 -0.1174 0.2046 1842TIP3 H170631 4.555 7.483 1.958 1.2732 0.1620 -0.3044 1842TIP3 H270632 4.524 7.616 2.023 0.0402 -0.5101 0.5075 1843TIP3 OH270633 8.108 8.142 0.397 -0.1874 0.4568 0.6205 1843TIP3 H170634 8.048 8.167 0.467 0.0273 1.2257 0.5423 1843TIP3 H270635 8.188 8.192 0.416 -0.2419 0.9256 -0.3455 1844TIP3 OH270636 8.231 3.794 0.556 0.4088 -0.0246 -0.4371 1844TIP3 H170637 8.273 3.754 0.631 -0.2013 -1.1524 -0.6799 1844TIP3 H270638 8.204 3.881 0.587 -0.4052 -0.7034 0.8464 1845TIP3 OH270639 4.302 4.531 3.984 0.0689 0.4321 0.4997 1845TIP3 H170640 4.264 4.565 3.902 -0.8957 -1.7280 -0.0287 1845TIP3 H270641 4.238 4.554 4.051 0.2439 1.1049 0.4418 1846TIP3 OH270642 0.414 2.374 10.934 0.3031 -0.0584 0.5244 1846TIP3 H170643 0.396 2.291 10.889 2.4760 0.0010 -0.5775 1846TIP3 H270644 0.331 2.397 10.975 -1.0911 -1.4518 -1.3199 1847TIP3 OH270645 12.143 3.580 3.957 -0.1271 -0.0179 0.4592 1847TIP3 H170646 12.141 3.540 4.044 0.2606 0.4779 0.7028 1847TIP3 H270647 12.203 3.654 3.966 -1.9763 1.5660 0.4427 1848TIP3 OH270648 9.172 6.600 4.119 -0.3387 -0.1801 -0.0949 1848TIP3 H170649 9.078 6.601 4.104 -0.3707 0.7929 0.1203 1848TIP3 H270650 9.193 6.507 4.134 -1.4982 -0.2418 1.3790 1849TIP3 OH270651 2.166 9.104 12.790 0.2550 -0.0662 0.4826 1849TIP3 H170652 2.178 9.021 12.743 1.2555 -0.1994 0.9400 1849TIP3 H270653 2.076 9.130 12.770 0.7699 0.1428 -1.9158 1850TIP3 OH270654 1.743 6.108 14.192 0.3771 0.3142 0.1470 1850TIP3 H170655 1.696 6.064 14.121 0.6142 0.8543 -0.3548 1850TIP3 H270656 1.805 6.043 14.224 -0.4724 -0.2870 0.5811 1851TIP3 OH270657 0.527 0.102 10.423 -0.1036 0.4750 0.8838 1851TIP3 H170658 0.476 0.021 10.423 0.8307 -0.1884 -1.8214 1851TIP3 H270659 0.463 0.171 10.403 -0.5849 0.1969 1.4259 1852TIP3 OH270660 2.236 7.045 12.477 -0.5668 -0.0346 -0.1589 1852TIP3 H170661 2.167 7.049 12.543 1.4218 1.8597 1.9573 1852TIP3 H270662 2.316 7.069 12.523 1.2747 -0.3978 -2.8957 1853TIP3 OH270663 4.357 8.978 13.054 -0.0753 -0.1535 -0.0685 1853TIP3 H170664 4.404 9.055 13.022 0.1374 -0.7748 -1.3172 1853TIP3 H270665 4.318 8.940 12.975 -0.8676 -0.8600 0.6483 1854TIP3 OH270666 4.513 4.887 12.406 0.3153 0.3060 -0.6643 1854TIP3 H170667 4.498 4.799 12.441 1.9656 -0.0237 -0.7325 1854TIP3 H270668 4.593 4.880 12.355 0.5586 1.8920 -0.5586 1855TIP3 OH270669 3.788 10.746 0.059 0.3000 -0.0548 0.4559 1855TIP3 H170670 3.844 10.794 0.120 0.2256 -0.6479 1.0046 1855TIP3 H270671 3.746 10.678 0.113 1.8350 -1.9576 -0.6171 1856TIP3 OH270672 0.861 10.351 4.529 -0.4058 -0.0710 -0.1189 1856TIP3 H170673 0.823 10.437 4.511 -2.0982 -0.9026 -0.7773 1856TIP3 H270674 0.935 10.344 4.469 -0.0311 1.0527 0.1938 1857TIP3 OH270675 11.278 4.563 12.699 0.1710 -0.1308 0.1880 1857TIP3 H170676 11.238 4.480 12.725 0.2873 -1.2209 -2.7917 1857TIP3 H270677 11.226 4.630 12.745 -2.5895 -1.6708 -0.4530 1858TIP3 OH270678 0.686 3.591 1.802 -0.1663 -0.4141 0.3272 1858TIP3 H170679 0.730 3.553 1.878 -0.2058 -1.4950 -0.1769 1858TIP3 H270680 0.706 3.531 1.730 0.0923 0.7326 -0.5813 1859TIP3 OH270681 8.868 10.671 3.106 0.1813 -0.0376 0.0837 1859TIP3 H170682 8.791 10.659 3.050 -0.1040 -1.0280 0.6549 1859TIP3 H270683 8.865 10.596 3.166 1.4345 0.0724 0.3019 1860TIP3 OH270684 3.261 8.104 13.746 -0.9121 -0.4602 0.2851 1860TIP3 H170685 3.318 8.144 13.680 -1.0207 -0.1008 0.4065 1860TIP3 H270686 3.265 8.010 13.728 2.0920 -0.8241 2.1135 1861TIP3 OH270687 5.675 9.028 11.259 -0.2878 0.5058 -0.0364 1861TIP3 H170688 5.702 8.965 11.326 0.6601 0.8586 -0.0748 1861TIP3 H270689 5.696 8.986 11.176 -1.2182 0.1797 -0.1182 1862TIP3 OH270690 2.698 10.730 2.362 -0.1971 0.8288 -0.5528 1862TIP3 H170691 2.756 10.658 2.335 -0.6980 -0.0098 0.5141 1862TIP3 H270692 2.747 10.809 2.340 0.9854 0.1511 -0.4723 1863TIP3 OH270693 4.108 6.808 12.834 -0.7078 0.1547 0.3121 1863TIP3 H170694 4.078 6.718 12.818 -1.2999 0.2742 0.7513 1863TIP3 H270695 4.197 6.810 12.797 -1.8365 0.3054 -2.7135 1864TIP3 OH270696 6.739 3.970 2.404 -0.4989 0.4317 1.0571 1864TIP3 H170697 6.737 3.888 2.453 -0.9606 2.0840 4.0575 1864TIP3 H270698 6.728 3.944 2.313 -2.5919 -2.6730 2.0405 1865TIP3 OH270699 4.737 9.564 12.379 -0.4583 -0.2688 -0.4195 1865TIP3 H170700 4.828 9.560 12.348 -0.9686 0.2188 -2.0458 1865TIP3 H270701 4.740 9.524 12.466 1.3851 0.0816 -0.2775 1866TIP3 OH270702 3.342 7.348 0.689 0.4398 -0.6948 0.5242 1866TIP3 H170703 3.406 7.281 0.713 -0.0248 -1.5030 -0.4331 1866TIP3 H270704 3.270 7.300 0.650 -1.1427 0.1127 2.2574 1867TIP3 OH270705 8.052 8.455 0.702 -0.4861 -0.5776 -0.0163 1867TIP3 H170706 8.001 8.497 0.771 -1.6807 0.8423 -1.6639 1867TIP3 H270707 8.028 8.503 0.623 3.6326 0.3360 -0.8969 1868TIP3 OH270708 5.951 0.571 3.046 -0.0965 0.2947 -0.5758 1868TIP3 H170709 6.019 0.557 3.113 0.4503 -1.8620 -1.5261 1868TIP3 H270710 5.919 0.659 3.065 2.9862 1.4651 -0.1045 1869TIP3 OH270711 4.544 0.685 12.520 0.3964 0.3467 0.0843 1869TIP3 H170712 4.588 0.769 12.525 2.4058 -0.5928 -0.5434 1869TIP3 H270713 4.613 0.621 12.537 -0.9775 -1.1916 0.1295 1870TIP3 OH270714 10.465 11.992 13.060 0.3360 -0.1254 -1.0912 1870TIP3 H170715 10.399 12.058 13.080 0.0314 -1.0757 1.5144 1870TIP3 H270716 10.541 12.019 13.112 -0.1697 -2.3025 0.9472 1871TIP3 OH270717 6.463 11.216 3.530 -0.1817 -0.4333 -0.2234 1871TIP3 H170718 6.544 11.222 3.580 0.0581 0.2256 -0.6805 1871TIP3 H270719 6.479 11.148 3.465 -0.0019 -0.3183 -0.2999 1872TIP3 OH270720 5.853 2.129 12.479 -0.0980 0.2466 -0.2238 1872TIP3 H170721 5.907 2.084 12.414 -0.2709 0.1089 -0.2717 1872TIP3 H270722 5.776 2.158 12.430 0.2484 1.0538 -0.3143 1873TIP3 OH270723 9.783 10.925 11.912 0.2955 -0.3611 0.3472 1873TIP3 H170724 9.878 10.916 11.907 0.5576 1.7413 0.5989 1873TIP3 H270725 9.766 11.015 11.884 -1.3653 0.1541 2.7003 1874TIP3 OH270726 11.074 3.566 1.825 -0.4452 -0.2608 0.0860 1874TIP3 H170727 11.006 3.526 1.770 -1.2973 0.9209 0.2263 1874TIP3 H270728 11.123 3.622 1.765 -1.0237 0.6008 0.3891 1875TIP3 OH270729 8.613 7.997 10.306 -0.4941 -0.3125 0.6059 1875TIP3 H170730 8.561 7.919 10.283 -1.1042 0.1555 0.3681 1875TIP3 H270731 8.560 8.042 10.372 -0.9196 0.7339 -0.4174 1876TIP3 OH270732 10.219 5.959 0.759 0.3893 0.2899 0.5041 1876TIP3 H170733 10.156 5.936 0.691 2.0890 -0.1834 -0.9870 1876TIP3 H270734 10.175 5.937 0.841 -1.2572 -0.2956 -0.4920 1877TIP3 OH270735 4.197 10.862 2.238 0.2363 0.5655 -0.0163 1877TIP3 H170736 4.193 10.870 2.333 -1.2454 1.8755 -0.1493 1877TIP3 H270737 4.281 10.903 2.215 0.5628 0.3216 0.7166 1878TIP3 OH270738 1.342 8.070 4.224 0.1641 0.3060 0.3778 1878TIP3 H170739 1.351 8.051 4.131 1.0268 0.2478 0.4714 1878TIP3 H270740 1.358 7.986 4.267 1.2675 0.6427 0.6518 1879TIP3 OH270741 2.469 1.890 12.796 0.3193 0.1764 -0.6776 1879TIP3 H170742 2.447 1.879 12.889 -0.9637 0.0873 -0.9719 1879TIP3 H270743 2.427 1.816 12.753 1.8141 -0.3828 -1.2165 1880TIP3 OH270744 5.736 9.068 0.023 0.7472 0.5432 -0.7758 1880TIP3 H170745 5.717 9.104 0.110 0.0876 1.0874 -1.1270 1880TIP3 H270746 5.791 9.134 14.214 0.5793 0.5577 -0.9761 1881TIP3 OH270747 4.299 2.417 9.966 0.1252 0.1150 -0.0665 1881TIP3 H170748 4.294 2.499 9.917 -0.5025 -0.8442 -1.6764 1881TIP3 H270749 4.380 2.425 10.017 -1.3577 2.9152 2.1610 1882TIP3 OH270750 12.200 8.086 4.180 -0.2468 -0.1060 -0.4961 1882TIP3 H170751 12.199 8.052 4.269 0.0671 0.2058 -0.3688 1882TIP3 H270752 12.109 8.109 4.162 -1.1116 -3.7681 -1.6937 1883TIP3 OH270753 8.862 8.271 10.479 0.0845 0.7240 -0.1711 1883TIP3 H170754 8.788 8.272 10.540 0.3660 -1.2589 0.2686 1883TIP3 H270755 8.821 8.283 10.393 -0.4653 2.0498 0.2399 1884TIP3 OH270756 10.824 5.481 4.262 -0.0457 -0.4581 0.1699 1884TIP3 H170757 10.883 5.506 4.191 -1.4988 -2.2305 -1.8162 1884TIP3 H270758 10.737 5.505 4.230 -0.6374 -0.0866 1.9668 1885TIP3 OH270759 11.803 2.223 0.510 0.0052 -0.5986 -0.3340 1885TIP3 H170760 11.805 2.183 0.423 0.3916 0.6192 -0.9154 1885TIP3 H270761 11.719 2.268 0.514 0.2775 -0.0690 -0.3732 1886TIP3 OH270762 9.847 9.235 1.412 0.3450 -0.0932 -0.3870 1886TIP3 H170763 9.816 9.324 1.432 2.8173 0.6930 0.3913 1886TIP3 H270764 9.802 9.179 1.475 -1.5699 0.4984 -1.1529 1887TIP3 OH270765 10.066 11.692 14.160 -0.5990 -0.0403 -0.0640 1887TIP3 H170766 10.149 11.740 14.162 -0.8415 0.4165 -0.5917 1887TIP3 H270767 10.027 11.717 14.076 -1.4444 0.0385 0.3533 1888TIP3 OH270768 9.578 9.786 2.638 0.9005 -0.3860 0.3620 1888TIP3 H170769 9.510 9.799 2.571 1.4507 -3.6639 -1.0229 1888TIP3 H270770 9.565 9.858 2.699 -2.7325 0.1018 -0.7337 1889TIP3 OH270771 2.820 10.908 0.355 0.4516 0.1328 0.4123 1889TIP3 H170772 2.870 10.858 0.290 2.6716 1.7293 0.7725 1889TIP3 H270773 2.868 10.895 0.437 0.6339 2.1257 0.6691 1890TIP3 OH270774 9.752 1.238 10.688 -0.0234 0.0617 -0.3308 1890TIP3 H170775 9.676 1.213 10.740 -0.5584 0.6039 -0.8406 1890TIP3 H270776 9.717 1.296 10.620 1.2691 2.8390 1.2401 1891TIP3 OH270777 9.794 1.839 14.015 -0.0961 0.4534 -0.0875 1891TIP3 H170778 9.729 1.840 13.945 2.8068 0.0128 -3.0751 1891TIP3 H270779 9.766 1.769 14.074 -2.4763 0.5954 -0.9425 1892TIP3 OH270780 1.175 7.098 12.648 0.1264 -0.0511 -0.2235 1892TIP3 H170781 1.127 7.023 12.684 1.7369 -0.2047 1.7739 1892TIP3 H270782 1.173 7.164 12.718 -0.0826 1.2763 -1.4316 1893TIP3 OH270783 3.390 7.418 12.441 0.0641 -0.0010 -0.3132 1893TIP3 H170784 3.424 7.415 12.352 -1.1779 -2.2745 -0.7737 1893TIP3 H270785 3.468 7.423 12.497 0.8609 1.1070 -1.4683 1894TIP3 OH270786 6.710 5.524 10.830 -0.6489 0.6103 -0.2924 1894TIP3 H170787 6.774 5.463 10.793 -1.9044 -0.5754 -0.6348 1894TIP3 H270788 6.761 5.582 10.886 0.5823 -1.0140 0.3611 1895TIP3 OH270789 6.973 0.709 9.155 0.1496 0.1414 0.2424 1895TIP3 H170790 6.887 0.669 9.168 -0.4594 1.2196 -0.3955 1895TIP3 H270791 7.016 0.651 9.092 0.3529 -1.0277 1.3955 1896TIP3 OH270792 7.223 0.237 12.440 -0.3392 -0.1546 -0.0553 1896TIP3 H170793 7.212 0.240 12.344 -1.9633 -0.9423 0.0704 1896TIP3 H270794 7.169 0.308 12.472 -0.1830 -0.2009 0.3139 1897TIP3 OH270795 9.357 4.164 1.452 0.1102 0.7777 0.0683 1897TIP3 H170796 9.444 4.195 1.429 0.5458 -0.7792 -0.5706 1897TIP3 H270797 9.297 4.226 1.411 0.9228 0.9483 -0.9001 1898TIP3 OH270798 2.392 2.734 5.027 0.2544 0.2512 -0.1123 1898TIP3 H170799 2.394 2.652 4.977 -2.4196 0.8841 -1.4176 1898TIP3 H270800 2.451 2.793 4.979 0.2400 -0.1325 -0.6043 1899TIP3 OH270801 6.580 3.146 0.222 -0.2277 0.5376 0.0611 1899TIP3 H170802 6.627 3.062 0.217 -2.9012 -1.0720 0.1463 1899TIP3 H270803 6.587 3.182 0.134 -0.7603 -0.8106 -0.5638 1900TIP3 OH270804 7.798 1.304 12.168 -1.2332 -0.1087 -0.1648 1900TIP3 H170805 7.870 1.335 12.223 -0.5874 0.2897 -1.1949 1900TIP3 H270806 7.729 1.279 12.229 0.1338 -1.4318 0.8957 1901TIP3 OH270807 0.025 5.516 0.760 -0.4258 0.1184 -0.0668 1901TIP3 H170808 0.024 5.524 0.665 1.8574 -0.2124 -0.1700 1901TIP3 H270809 0.113 5.485 0.781 -0.9625 -0.0927 2.1416 1902TIP3 OH270810 10.939 4.837 2.794 0.4919 0.0916 0.1608 1902TIP3 H170811 10.906 4.752 2.823 1.0574 0.1013 0.8576 1902TIP3 H270812 10.909 4.845 2.704 -3.1767 0.9741 1.2654 1903TIP3 OH270813 5.380 0.762 4.481 -0.2726 0.4944 0.8508 1903TIP3 H170814 5.452 0.825 4.483 0.6074 -0.4759 0.4066 1903TIP3 H270815 5.405 0.694 4.544 -0.0851 -0.5860 -0.3479 1904TIP3 OH270816 1.096 0.523 12.449 0.2434 0.0118 -0.1714 1904TIP3 H170817 1.159 0.464 12.408 -0.4628 -1.5337 0.8881 1904TIP3 H270818 1.068 0.478 12.528 -1.8859 0.8057 -0.3924 1905TIP3 OH270819 0.889 4.710 12.138 0.2151 0.0639 -0.0699 1905TIP3 H170820 0.956 4.655 12.179 1.9420 1.1164 -1.3703 1905TIP3 H270821 0.876 4.781 12.200 -0.0526 -0.3814 0.3943 1906TIP3 OH270822 3.907 4.846 4.117 0.1027 0.3155 0.0499 1906TIP3 H170823 3.935 4.925 4.162 -1.4248 1.4303 -0.8715 1906TIP3 H270824 3.901 4.870 4.025 -2.4511 -0.1732 -0.0088 1907TIP3 OH270825 5.444 8.692 3.822 0.0744 -0.2320 -0.5302 1907TIP3 H170826 5.448 8.750 3.898 0.1618 0.9098 -1.3757 1907TIP3 H270827 5.353 8.697 3.793 0.4672 0.8999 -1.6466 1908TIP3 OH270828 2.724 11.688 0.530 -0.5580 -0.4947 -0.1100 1908TIP3 H170829 2.650 11.694 0.469 -0.8877 1.2767 0.4211 1908TIP3 H270830 2.726 11.596 0.556 -2.0603 -0.7370 -0.7600 1909TIP3 OH270831 7.264 2.953 10.776 -0.0128 0.0193 -0.5484 1909TIP3 H170832 7.224 2.977 10.692 -0.2313 1.2002 -0.1196 1909TIP3 H270833 7.291 3.036 10.814 1.5313 -0.6370 -0.1485 1910TIP3 OH270834 10.043 4.122 1.122 -0.4874 0.1514 0.3446 1910TIP3 H170835 10.091 4.120 1.205 0.7901 2.1517 -0.2575 1910TIP3 H270836 10.087 4.057 1.068 -0.9221 -0.7159 1.0237 1911TIP3 OH270837 4.549 8.026 4.450 -0.6109 -0.0188 0.4657 1911TIP3 H170838 4.461 8.062 4.463 -1.0328 -0.6361 -0.5450 1911TIP3 H270839 4.550 7.948 4.506 -1.3064 -0.9204 -0.7308 1912TIP3 OH270840 10.740 4.099 4.386 -0.0480 0.1804 0.0999 1912TIP3 H170841 10.746 4.066 4.296 -0.9493 -0.7971 0.3817 1912TIP3 H270842 10.653 4.138 4.392 -0.4481 -0.7930 0.8710 1913TIP3 OH270843 1.085 11.700 9.924 -0.0659 -0.2802 0.1409 1913TIP3 H170844 1.121 11.759 9.991 -0.6733 -0.2263 0.4354 1913TIP3 H270845 1.055 11.759 9.855 0.6285 -0.3405 -0.2156 1914TIP3 OH270846 7.575 3.639 4.010 0.6736 0.4453 0.0746 1914TIP3 H170847 7.658 3.667 3.972 -0.5543 0.6507 -2.7234 1914TIP3 H270848 7.546 3.568 3.953 -1.7635 1.4135 -0.0092 1915TIP3 OH270849 6.530 6.031 11.296 0.1644 -0.1350 -0.0030 1915TIP3 H170850 6.520 6.021 11.202 0.4589 2.0577 -0.3319 1915TIP3 H270851 6.440 6.036 11.330 0.0584 0.6573 -0.3905 1916TIP3 OH270852 1.825 12.184 10.796 -0.5331 -0.3046 -0.6521 1916TIP3 H170853 1.863 12.109 10.842 -1.0749 0.4512 1.1030 1916TIP3 H270854 1.740 12.153 10.766 -2.3603 0.4824 3.1261 1917TIP3 OH270855 11.896 8.179 4.738 -0.2632 0.6266 -0.1799 1917TIP3 H170856 11.943 8.104 4.773 -0.7580 0.5621 0.3533 1917TIP3 H270857 11.946 8.204 4.660 0.8111 0.7398 0.5287 1918TIP3 OH270858 5.359 8.447 13.200 0.1719 0.0207 -0.4330 1918TIP3 H170859 5.352 8.504 13.123 -2.8393 -0.8984 -0.9892 1918TIP3 H270860 5.311 8.368 13.175 -0.6702 -0.4337 2.2950 1919TIP3 OH270861 11.569 2.350 1.046 -0.2416 -0.0239 -0.2278 1919TIP3 H170862 11.552 2.441 1.068 -0.2585 0.1385 -0.8857 1919TIP3 H270863 11.618 2.353 0.964 1.5733 -0.5506 0.7968 1920TIP3 OH270864 6.837 2.218 13.573 0.6344 0.3481 -0.0321 1920TIP3 H170865 6.745 2.194 13.564 0.3092 1.0384 1.1264 1920TIP3 H270866 6.872 2.154 13.635 0.6585 0.7245 0.3469 1921TIP3 OH270867 6.801 0.461 11.554 -0.3100 -0.0858 0.2120 1921TIP3 H170868 6.864 0.398 11.518 0.3978 -0.4555 1.9757 1921TIP3 H270869 6.781 0.520 11.482 0.9494 -0.8446 -0.7926 1922TIP3 OH270870 4.277 9.855 10.886 0.6374 -0.2795 -0.0541 1922TIP3 H170871 4.339 9.845 10.814 -0.2381 -0.0203 -0.8623 1922TIP3 H270872 4.305 9.790 10.951 3.9014 2.1608 1.2211 1923TIP3 OH270873 4.529 4.716 3.709 -0.0517 0.0803 -0.4644 1923TIP3 H170874 4.578 4.654 3.656 1.6647 2.6184 -2.0738 1923TIP3 H270875 4.535 4.682 3.798 2.6503 -0.9910 -0.9730 1924TIP3 OH270876 6.587 9.167 11.275 -0.2566 -0.4449 -0.0057 1924TIP3 H170877 6.644 9.229 11.319 -0.9316 -0.9408 1.6885 1924TIP3 H270878 6.635 9.084 11.278 -1.7103 -1.3389 3.2232 1925TIP3 OH270879 8.304 1.819 9.002 0.0383 -0.2112 -0.0118 1925TIP3 H170880 8.356 1.855 8.931 -0.5405 -0.9042 -0.8091 1925TIP3 H270881 8.303 1.725 8.985 -0.1409 -0.3796 0.8924 1926TIP3 OH270882 8.938 9.401 11.657 0.0334 0.5591 -0.3053 1926TIP3 H170883 8.941 9.336 11.587 2.0675 -0.4180 0.5904 1926TIP3 H270884 8.880 9.362 11.723 -0.4121 0.6293 -0.6527 1927TIP3 OH270885 10.729 5.027 10.250 0.0095 0.1721 0.7901 1927TIP3 H170886 10.801 4.969 10.224 0.1126 0.1887 1.0379 1927TIP3 H270887 10.667 4.970 10.295 0.5168 0.4027 1.8095 1928TIP3 OH270888 3.757 11.480 12.354 0.4300 0.2371 -0.1107 1928TIP3 H170889 3.672 11.443 12.373 1.5172 -1.7887 1.1120 1928TIP3 H270890 3.799 11.416 12.295 0.9699 1.3973 -1.0432 1929TIP3 OH270891 5.361 0.273 11.830 0.2254 0.0484 -0.1607 1929TIP3 H170892 5.348 0.362 11.795 0.6384 -0.3973 -1.5248 1929TIP3 H270893 5.278 0.228 11.812 0.7288 -0.4292 -1.3969 1930TIP3 OH270894 4.672 8.631 14.161 0.0597 -0.1884 0.2851 1930TIP3 H170895 4.765 8.644 14.141 -0.0044 1.1378 0.7348 1930TIP3 H270896 4.630 8.623 14.076 0.6312 -1.2443 0.0853 1931TIP3 OH270897 6.109 6.746 1.803 0.1500 0.3911 0.0836 1931TIP3 H170898 6.032 6.735 1.746 1.0212 -2.2362 -0.7238 1931TIP3 H270899 6.181 6.761 1.742 0.7794 -0.4585 0.6004 1932TIP3 OH270900 11.318 5.719 12.777 -0.5331 0.0572 -0.4884 1932TIP3 H170901 11.345 5.657 12.710 -1.4293 0.6278 -1.4114 1932TIP3 H270902 11.238 5.683 12.813 -0.0955 -0.2089 0.2442 1933TIP3 OH270903 9.569 12.045 11.883 -0.4731 -0.9191 0.2533 1933TIP3 H170904 9.486 12.005 11.908 -1.0500 -0.1851 -0.4409 1933TIP3 H270905 9.548 12.136 11.864 0.1668 -1.1191 -1.5797 1934TIP3 OH270906 4.292 3.866 9.531 -0.2219 -0.3894 -0.2368 1934TIP3 H170907 4.332 3.804 9.470 -0.3366 -0.3949 -0.3089 1934TIP3 H270908 4.310 3.952 9.493 -1.5481 -0.4470 -1.0700 1935TIP3 OH270909 11.762 8.178 13.973 -0.4699 -0.0474 -0.0996 1935TIP3 H170910 11.788 8.197 14.063 1.2508 2.3684 -0.9765 1935TIP3 H270911 11.845 8.176 13.925 -1.4513 0.5934 -1.9003 1936TIP3 OH270912 8.271 2.174 9.746 -0.4132 -0.8479 0.3111 1936TIP3 H170913 8.311 2.106 9.692 0.6316 0.3969 -0.5293 1936TIP3 H270914 8.190 2.196 9.700 0.8478 0.7581 -1.2644 1937TIP3 OH270915 4.152 7.142 12.027 -0.2139 -0.0268 0.3100 1937TIP3 H170916 4.117 7.114 12.112 -0.3196 -0.2978 0.1770 1937TIP3 H270917 4.219 7.206 12.050 -0.3715 0.0422 0.5929 1938TIP3 OH270918 11.187 2.575 10.376 -0.3357 0.3484 0.2924 1938TIP3 H170919 11.209 2.598 10.467 -1.1082 -1.3567 0.9517 1938TIP3 H270920 11.266 2.595 10.327 1.2007 -1.4768 1.8577 1939TIP3 OH270921 10.996 5.611 9.079 0.0778 -0.2138 0.5086 1939TIP3 H170922 11.068 5.673 9.070 -0.6859 0.7321 0.7743 1939TIP3 H270923 10.934 5.638 9.011 -1.4821 1.0421 2.3589 1940TIP3 OH270924 1.451 11.725 1.645 0.5852 -0.4773 0.3080 1940TIP3 H170925 1.471 11.775 1.565 1.1460 -0.0710 0.6929 1940TIP3 H270926 1.526 11.741 1.702 -0.0735 -0.3064 1.1379 1941TIP3 OH270927 1.529 11.276 9.398 -0.4591 -0.0849 0.1880 1941TIP3 H170928 1.496 11.223 9.325 0.0878 0.6999 -0.6434 1941TIP3 H270929 1.476 11.249 9.473 -2.8715 0.9497 -1.0417 1942TIP3 OH270930 9.114 10.935 13.135 0.5490 -0.1649 -0.0320 1942TIP3 H170931 9.163 10.990 13.197 -0.6405 -0.0935 0.8775 1942TIP3 H270932 9.032 10.983 13.121 0.3261 -0.7541 -0.7678 1943TIP3 OH270933 9.038 0.093 14.115 0.2229 0.0561 0.3829 1943TIP3 H170934 9.133 0.089 14.131 0.0570 -2.7561 1.1666 1943TIP3 H270935 9.024 0.030 14.044 -0.9537 1.3390 -0.5595 1944TIP3 OH270936 7.071 10.364 12.048 -0.5271 0.2684 1.1002 1944TIP3 H170937 6.989 10.403 12.019 -0.4009 0.8540 1.5128 1944TIP3 H270938 7.044 10.291 12.104 -0.7725 -0.9127 -0.4814 1945TIP3 OH270939 5.240 9.626 13.547 0.0503 0.1584 0.4070 1945TIP3 H170940 5.169 9.587 13.497 0.7388 0.5069 -0.8834 1945TIP3 H270941 5.303 9.555 13.560 0.5005 0.3818 -0.4409 1946TIP3 OH270942 0.627 10.505 10.331 0.2666 -0.0827 -0.2404 1946TIP3 H170943 0.718 10.481 10.313 -0.0248 -0.1503 -1.7905 1946TIP3 H270944 0.576 10.450 10.273 -0.7488 0.2948 0.2726 1947TIP3 OH270945 5.870 2.344 9.960 -0.9251 0.1872 -0.2548 1947TIP3 H170946 5.884 2.301 10.045 0.7420 1.6504 0.2709 1947TIP3 H270947 5.897 2.435 9.975 -1.2983 0.6500 -2.1716 1948TIP3 OH270948 8.685 4.952 13.511 0.2026 0.3395 -0.3245 1948TIP3 H170949 8.729 4.903 13.581 -0.1357 -0.5106 -0.6897 1948TIP3 H270950 8.647 5.027 13.555 1.5847 0.8286 0.0875 1949TIP3 OH270951 9.649 12.205 2.843 0.6123 0.0843 -0.3145 1949TIP3 H170952 9.720 12.200 2.906 1.3754 0.1804 -1.1506 1949TIP3 H270953 9.691 12.229 2.760 -0.2050 -1.2064 -1.1418 1950TIP3 OH270954 1.088 12.169 11.121 -0.3071 -0.0406 0.2784 1950TIP3 H170955 1.076 12.179 11.216 0.2076 0.0046 0.3405 1950TIP3 H270956 1.183 12.165 11.109 -0.3784 -0.3570 -0.2058 1951TIP3 OH270957 6.030 8.112 13.589 -0.1925 0.5455 0.2343 1951TIP3 H170958 6.107 8.083 13.639 -0.4393 -2.3975 -0.8714 1951TIP3 H270959 6.061 8.115 13.498 -0.6291 2.4138 0.1144 1952TIP3 OH270960 2.682 10.207 10.956 -0.7637 0.1926 -0.1728 1952TIP3 H170961 2.659 10.291 10.916 -0.8888 -0.3101 -1.1707 1952TIP3 H270962 2.768 10.222 10.994 -1.1906 1.0486 0.5102 1953TIP3 OH270963 8.198 7.020 10.035 -0.0547 0.1089 -0.0380 1953TIP3 H170964 8.143 6.975 10.100 0.3866 -0.4985 -0.0711 1953TIP3 H270965 8.137 7.055 9.971 -0.4505 0.1181 0.3425 1954TIP3 OH270966 9.049 1.617 2.217 0.0530 0.4035 -0.2406 1954TIP3 H170967 9.078 1.684 2.279 -2.2220 -0.2348 1.7115 1954TIP3 H270968 9.072 1.534 2.260 0.1255 -0.0738 -1.1769 1955TIP3 OH270969 9.768 10.009 11.599 -0.6421 0.1046 -0.3006 1955TIP3 H170970 9.848 10.061 11.587 -0.4007 -0.4899 -1.3512 1955TIP3 H270971 9.723 10.052 11.672 -1.0183 2.5033 -1.8054 1956TIP3 OH270972 10.666 1.424 3.184 -0.2358 0.2683 0.4032 1956TIP3 H170973 10.757 1.423 3.154 -0.6981 0.1362 -1.0540 1956TIP3 H270974 10.630 1.505 3.149 -1.4525 -1.0370 -1.5815 1957TIP3 OH270975 1.880 0.392 2.530 -0.4518 0.1517 0.0350 1957TIP3 H170976 1.890 0.301 2.500 1.6175 -0.0507 1.2116 1957TIP3 H270977 1.786 0.410 2.519 -1.1813 -2.5848 1.0541 1958TIP3 OH270978 0.971 1.102 13.843 0.0384 -0.0562 -0.7680 1958TIP3 H170979 1.010 1.144 13.920 -0.5447 0.1703 -0.5898 1958TIP3 H270980 1.045 1.068 13.794 0.6069 2.0379 -1.4286 1959TIP3 OH270981 3.478 8.584 2.385 -0.1565 -0.2858 0.4505 1959TIP3 H170982 3.500 8.672 2.415 -0.6779 0.3005 -0.8250 1959TIP3 H270983 3.494 8.528 2.461 1.2113 0.7442 0.9550 1960TIP3 OH270984 9.311 7.817 1.513 -0.2233 0.1141 -0.0979 1960TIP3 H170985 9.230 7.776 1.542 1.3808 -2.5220 1.0068 1960TIP3 H270986 9.348 7.855 1.593 0.2601 0.1324 -0.3272 1961TIP3 OH270987 11.379 9.493 1.469 -0.1598 0.2745 -0.0220 1961TIP3 H170988 11.390 9.410 1.421 1.1468 0.5925 -0.3083 1961TIP3 H270989 11.333 9.550 1.408 -0.3594 0.0052 -0.1230 1962TIP3 OH270990 9.894 10.467 10.220 0.2097 -0.0774 -0.1485 1962TIP3 H170991 9.862 10.460 10.310 1.1842 -1.2696 0.1248 1962TIP3 H270992 9.854 10.393 10.174 0.5308 -0.0789 -0.4326 1963TIP3 OH270993 2.335 8.026 11.209 -0.0347 -0.1282 0.0773 1963TIP3 H170994 2.401 7.989 11.151 -0.7911 -2.0890 0.3963 1963TIP3 H270995 2.255 7.977 11.188 -0.3542 -0.8631 2.6922 1964TIP3 OH270996 7.700 1.564 9.807 0.5507 0.2083 0.2430 1964TIP3 H170997 7.616 1.539 9.769 1.0488 -0.1945 -0.6133 1964TIP3 H270998 7.678 1.632 9.870 -0.3631 0.4484 -0.3143 1965TIP3 OH270999 0.583 4.622 9.413 0.4954 -0.1300 0.7237 1965TIP3 H171000 0.572 4.631 9.318 0.9615 -1.9614 0.4570 1965TIP3 H271001 0.642 4.693 9.437 1.8476 -0.7265 -0.6795 1966TIP3 OH271002 4.834 2.667 4.060 -0.2955 -0.4963 0.4251 1966TIP3 H171003 4.882 2.698 3.983 -1.7302 1.1724 0.1514 1966TIP3 H271004 4.837 2.740 4.121 -0.4649 -1.2606 1.3734 1967TIP3 OH271005 11.756 6.236 5.653 0.0007 0.1286 0.3150 1967TIP3 H171006 11.830 6.227 5.593 1.8724 -0.5719 2.5718 1967TIP3 H271007 11.782 6.306 5.713 -0.4701 -1.1147 2.0463 1968TIP3 OH271008 4.663 1.186 10.207 0.0728 0.4675 0.4650 1968TIP3 H171009 4.637 1.095 10.221 -1.8026 0.8268 -0.3435 1968TIP3 H271010 4.662 1.197 10.112 3.0391 0.6344 0.3792 1969TIP3 OH271011 1.617 7.349 1.694 0.3840 0.2442 0.1373 1969TIP3 H171012 1.616 7.257 1.668 -0.4177 -0.0243 1.0686 1969TIP3 H271013 1.527 7.379 1.681 0.9312 1.3104 -1.5066 1970TIP3 OH271014 3.784 9.659 1.338 -0.3687 0.7188 0.0642 1970TIP3 H171015 3.725 9.584 1.340 0.5962 -0.0467 1.5730 1970TIP3 H271016 3.778 9.696 1.427 2.3913 -0.2153 0.7366 1971TIP3 OH271017 0.258 2.187 2.884 0.2797 0.0307 0.2543 1971TIP3 H171018 0.198 2.235 2.941 0.0938 0.3685 -0.2189 1971TIP3 H271019 0.322 2.252 2.855 0.2603 -0.0890 -0.0712 1972TIP3 OH271020 12.238 10.227 9.776 -0.1710 0.6533 0.1069 1972TIP3 H171021 0.042 10.296 9.760 -0.4494 1.1126 0.8800 1972TIP3 H271022 12.194 10.254 9.857 -1.5443 0.5107 -0.5648 1973TIP3 OH271023 10.866 11.875 0.808 -0.2473 0.2864 0.3075 1973TIP3 H171024 10.776 11.841 0.805 -0.5057 0.8367 1.3129 1973TIP3 H271025 10.882 11.908 0.720 -0.9804 0.0453 0.0706 1974TIP3 OH271026 1.249 1.310 10.266 -0.6210 0.1423 -0.2636 1974TIP3 H171027 1.312 1.378 10.243 2.1128 -2.1759 -0.1482 1974TIP3 H271028 1.231 1.324 10.359 -1.1197 1.4163 -0.5285 1975TIP3 OH271029 9.708 6.013 10.525 0.3290 0.5665 0.4941 1975TIP3 H171030 9.688 6.079 10.459 2.6235 0.4888 -0.3471 1975TIP3 H271031 9.795 6.034 10.556 0.3584 -0.9657 1.5889 1976TIP3 OH271032 7.531 1.669 0.717 0.4837 0.1241 -0.2888 1976TIP3 H171033 7.522 1.582 0.677 -1.0323 1.1550 -2.3072 1976TIP3 H271034 7.444 1.691 0.748 1.0195 0.6448 0.9326 1977TIP3 OH271035 10.417 0.976 10.778 0.9236 -0.3041 -0.1632 1977TIP3 H171036 10.450 1.054 10.823 3.3428 -1.1086 -0.3942 1977TIP3 H271037 10.455 0.982 10.690 -3.0636 0.8267 -2.0141 1978TIP3 OH271038 4.849 0.177 5.157 0.2204 -0.0086 -0.4655 1978TIP3 H171039 4.814 0.197 5.071 0.4733 -0.0225 -0.5729 1978TIP3 H271040 4.777 0.135 5.204 0.3051 -0.6706 -0.9171 1979TIP3 OH271041 1.254 10.755 0.324 0.3638 -0.0912 0.5789 1979TIP3 H171042 1.241 10.846 0.296 -0.0169 0.2217 1.7463 1979TIP3 H271043 1.166 10.718 0.329 0.5631 -0.9011 -1.0105 1980TIP3 OH271044 6.014 5.235 3.456 0.0212 0.0141 -0.4673 1980TIP3 H171045 6.039 5.233 3.363 0.8855 -0.7818 -0.2391 1980TIP3 H271046 5.919 5.235 3.455 0.0054 -0.9214 -1.3649 1981TIP3 OH271047 8.381 10.854 12.495 -0.1960 0.0628 -0.0726 1981TIP3 H171048 8.365 10.901 12.413 0.9571 -2.2083 -1.7227 1981TIP3 H271049 8.476 10.863 12.510 -0.2690 -0.1838 0.5696 1982TIP3 OH271050 10.460 8.685 9.895 0.1938 0.0647 0.1831 1982TIP3 H171051 10.431 8.651 9.811 0.9723 -0.4588 0.1176 1982TIP3 H271052 10.505 8.611 9.937 1.1456 0.7428 0.4010 1983TIP3 OH271053 10.785 10.937 3.157 0.0510 -0.2430 0.1273 1983TIP3 H171054 10.737 10.984 3.225 -0.2914 -0.0734 -0.2286 1983TIP3 H271055 10.805 11.004 3.092 1.0469 -0.2446 0.4106 1984TIP3 OH271056 0.861 11.065 13.477 -0.4068 0.5787 -0.0641 1984TIP3 H171057 0.879 10.975 13.503 1.5854 1.5853 2.4865 1984TIP3 H271058 0.910 11.077 13.396 0.5795 -0.2032 0.3981 1985TIP3 OH271059 9.106 1.125 3.910 -0.3161 -0.6501 -0.1764 1985TIP3 H171060 9.135 1.036 3.930 1.9643 -0.0510 -0.4252 1985TIP3 H271061 9.053 1.116 3.831 0.1632 -1.7592 -0.3975 1986TIP3 OH271062 5.386 5.029 3.700 0.1173 0.1773 0.6924 1986TIP3 H171063 5.358 5.096 3.637 0.1508 -1.4770 -1.1782 1986TIP3 H271064 5.391 5.075 3.783 -2.7215 1.8678 0.0711 1987TIP3 OH271065 10.363 2.045 12.141 -0.1907 -0.6805 0.6022 1987TIP3 H171066 10.349 2.022 12.050 0.8684 -1.6866 0.6760 1987TIP3 H271067 10.308 1.984 12.191 -1.6990 0.6405 0.6266 1988TIP3 OH271068 1.234 4.085 10.676 -0.0357 0.3036 -0.3171 1988TIP3 H171069 1.186 4.093 10.594 -0.3356 1.3679 -0.0473 1988TIP3 H271070 1.193 4.011 10.721 -1.6435 1.3879 0.0485 1989TIP3 OH271071 3.138 0.867 12.317 -0.0686 0.7252 -0.1308 1989TIP3 H171072 3.074 0.848 12.249 -1.6765 1.2070 1.1675 1989TIP3 H271073 3.085 0.900 12.390 1.6160 0.5044 1.2403 1990TIP3 OH271074 3.076 7.512 11.077 -0.0542 0.4470 -0.2021 1990TIP3 H171075 3.145 7.524 11.142 0.1319 -0.1366 -0.2866 1990TIP3 H271076 3.097 7.576 11.009 -1.1672 2.2170 1.0380 1991TIP3 OH271077 10.444 1.651 4.595 -0.0552 0.4494 -0.4489 1991TIP3 H171078 10.484 1.717 4.652 -0.8623 0.1526 0.4842 1991TIP3 H271079 10.435 1.695 4.510 0.3592 1.1944 -0.1159 1992TIP3 OH271080 10.419 1.759 12.993 0.0178 0.0097 0.2433 1992TIP3 H171081 10.412 1.798 13.080 0.0483 0.7067 -0.0594 1992TIP3 H271082 10.330 1.759 12.960 0.2960 2.0127 -0.6743 1993TIP3 OH271083 8.994 7.822 1.240 0.1363 -0.2988 -0.5220 1993TIP3 H171084 9.072 7.876 1.226 -1.6985 3.0933 1.0328 1993TIP3 H271085 8.943 7.832 1.160 0.0789 -0.2120 -0.4753 1994TIP3 OH271086 11.834 2.822 5.675 0.7197 0.1750 -0.5279 1994TIP3 H171087 11.924 2.790 5.671 0.5332 -0.2958 -1.1864 1994TIP3 H271088 11.841 2.915 5.652 1.3717 0.9160 2.3571 1995TIP3 OH271089 3.973 5.064 3.629 0.2958 -0.6571 0.4858 1995TIP3 H171090 4.027 5.122 3.683 0.0155 -0.0739 0.1483 1995TIP3 H271091 3.996 5.086 3.539 1.1135 -1.9661 0.3419 1996TIP3 OH271092 6.461 11.386 9.814 0.4002 0.1587 0.6219 1996TIP3 H171093 6.368 11.390 9.836 0.2478 -1.0369 0.2709 1996TIP3 H271094 6.487 11.478 9.803 -0.8470 0.4923 0.2720 1997TIP3 OH271095 12.197 1.199 13.578 0.2359 0.0786 0.4245 1997TIP3 H171096 12.114 1.242 13.598 -0.2584 -0.5017 -0.3270 1997TIP3 H271097 12.255 1.270 13.550 0.0760 0.5173 1.1725 1998TIP3 OH271098 12.023 7.949 3.250 0.2614 -0.0913 0.1232 1998TIP3 H171099 12.065 7.948 3.336 -1.7928 1.2795 1.2328 1998TIP3 H271100 11.988 8.038 3.243 0.6528 -0.0782 -2.3042 1999TIP3 OH271101 7.584 9.750 13.953 -0.1666 0.0418 -0.9334 1999TIP3 H171102 7.624 9.765 14.039 1.4611 0.6685 -1.7539 1999TIP3 H271103 7.500 9.708 13.972 0.0416 0.4137 0.9654 2000TIP3 OH271104 9.011 11.174 8.784 -0.5441 -0.1400 0.2613 2000TIP3 H171105 8.963 11.247 8.745 -1.0096 -0.1447 0.8186 2000TIP3 H271106 9.103 11.200 8.777 -0.5801 -0.2653 -1.0924 2001TIP3 OH271107 9.834 8.855 5.269 0.0933 -0.0448 -0.1584 2001TIP3 H171108 9.787 8.781 5.229 1.1291 -0.2211 -1.0934 2001TIP3 H271109 9.867 8.821 5.352 1.1776 -0.8835 -0.9095 2002TIP3 OH271110 4.827 5.690 11.531 0.7956 0.1145 -0.2067 2002TIP3 H171111 4.902 5.748 11.544 0.5357 -0.0135 2.4031 2002TIP3 H271112 4.757 5.730 11.583 0.1182 -1.6120 0.2874 2003TIP3 OH271113 10.571 7.753 10.857 0.2006 -0.1088 -0.3923 2003TIP3 H171114 10.591 7.817 10.925 1.0049 1.0731 -1.6819 2003TIP3 H271115 10.651 7.703 10.846 0.7214 0.9503 -1.7210 2004TIP3 OH271116 6.670 9.468 14.122 0.4853 -0.1064 0.0858 2004TIP3 H171117 6.712 9.554 14.113 0.6079 -0.1405 0.3383 2004TIP3 H271118 6.736 9.414 14.164 0.6942 -0.5400 -0.7744 2005TIP3 OH271119 3.017 2.005 5.336 1.1229 0.0005 -0.0718 2005TIP3 H171120 3.039 1.962 5.419 1.2553 -1.4498 -0.8187 2005TIP3 H271121 3.070 2.085 5.336 1.7349 -0.3806 0.8875 2006TIP3 OH271122 4.205 9.415 4.628 0.1266 0.4614 -0.0343 2006TIP3 H171123 4.125 9.453 4.665 -2.1183 -1.5965 -2.3338 2006TIP3 H271124 4.202 9.323 4.657 2.2619 0.5688 0.6578 2007TIP3 OH271125 4.326 11.741 12.308 -0.0010 -0.5245 -0.0132 2007TIP3 H171126 4.297 11.832 12.301 0.3655 -0.1256 2.5291 2007TIP3 H271127 4.401 11.745 12.368 0.8396 -2.3637 -0.8711 2008TIP3 OH271128 1.961 3.460 3.076 0.3194 0.5318 -0.1361 2008TIP3 H171129 1.945 3.369 3.102 3.1083 0.3806 1.3501 2008TIP3 H271130 1.949 3.511 3.156 2.3341 0.9809 -0.0843 2009TIP3 OH271131 8.216 11.195 2.275 0.1779 -0.0079 -0.1893 2009TIP3 H171132 8.132 11.193 2.321 1.0591 0.6615 1.5074 2009TIP3 H271133 8.218 11.113 2.225 -1.8060 0.3180 -0.9156 2010TIP3 OH271134 9.740 6.928 11.751 -0.2522 -0.0209 -0.0511 2010TIP3 H171135 9.762 7.012 11.793 -1.1949 0.3890 -0.3518 2010TIP3 H271136 9.746 6.864 11.821 -2.2238 0.7145 0.8776 2011TIP3 OH271137 8.165 2.539 1.339 0.3598 -0.2593 0.0924 2011TIP3 H171138 8.089 2.577 1.382 0.6624 0.1775 0.2394 2011TIP3 H271139 8.137 2.525 1.248 0.3441 0.5954 -0.0366 2012TIP3 OH271140 10.523 7.073 4.394 -0.7783 0.0765 -0.5651 2012TIP3 H171141 10.528 7.160 4.353 -1.9908 0.4941 0.1304 2012TIP3 H271142 10.514 7.091 4.488 0.1218 -0.8330 -0.2875 2013TIP3 OH271143 4.605 4.663 11.240 0.1386 0.0274 0.3023 2013TIP3 H171144 4.599 4.609 11.318 -1.7208 -2.3867 -1.3458 2013TIP3 H271145 4.611 4.601 11.167 -2.5547 1.8938 -1.7685 2014TIP3 OH271146 3.779 12.038 13.381 0.3848 -0.3688 0.5962 2014TIP3 H171147 3.769 12.052 13.287 -0.5085 -2.3962 0.3287 2014TIP3 H271148 3.816 11.950 13.388 -2.1390 -1.4048 2.1507 2015TIP3 OH271149 11.001 2.845 4.080 0.3009 -0.1180 0.5633 2015TIP3 H171150 10.986 2.812 4.169 -1.0531 0.7274 0.6798 2015TIP3 H271151 11.018 2.939 4.092 0.3031 -0.0332 -0.0614 2016TIP3 OH271152 6.737 9.375 10.007 -0.6457 0.5360 0.2705 2016TIP3 H171153 6.666 9.310 10.004 0.3057 -0.5515 0.7481 2016TIP3 H271154 6.716 9.429 10.084 -1.3233 0.6583 0.0058 2017TIP3 OH271155 11.751 1.134 8.916 -0.1704 0.2146 0.2832 2017TIP3 H171156 11.721 1.045 8.898 2.1122 -0.3354 -1.3376 2017TIP3 H271157 11.671 1.187 8.919 -1.4667 -1.6061 -0.5044 2018TIP3 OH271158 1.070 5.206 11.537 0.3322 0.3006 0.0859 2018TIP3 H171159 1.012 5.243 11.604 3.5222 1.1932 2.5896 2018TIP3 H271160 1.033 5.237 11.454 -1.3268 2.9655 1.6635 2019TIP3 OH271161 5.531 7.598 0.628 0.3715 -0.4223 -0.4293 2019TIP3 H171162 5.512 7.518 0.580 1.6781 -0.2972 -1.1991 2019TIP3 H271163 5.590 7.570 0.699 -1.2972 -0.5564 0.9695 2020TIP3 OH271164 2.580 9.916 3.785 -0.3789 -0.8556 0.2512 2020TIP3 H171165 2.533 9.838 3.756 0.7161 -0.1967 -3.8985 2020TIP3 H271166 2.672 9.889 3.786 -0.1122 0.0192 0.0423 2021TIP3 OH271167 8.386 0.421 11.720 0.4230 0.4022 0.2633 2021TIP3 H171168 8.400 0.511 11.750 2.1321 -0.7859 3.4117 2021TIP3 H271169 8.294 0.403 11.743 -0.8119 2.0201 -2.7730 2022TIP3 OH271170 4.410 5.872 2.383 0.4406 -0.0366 0.1875 2022TIP3 H171171 4.498 5.885 2.350 0.2434 0.2815 -0.2245 2022TIP3 H271172 4.420 5.868 2.478 0.6579 2.1113 0.3032 2023TIP3 OH271173 11.249 4.814 3.174 -0.0289 -0.4105 0.0243 2023TIP3 H171174 11.208 4.728 3.166 2.1628 -1.7918 2.3983 2023TIP3 H271175 11.339 4.801 3.147 -0.4901 2.1776 -3.4580 2024TIP3 OH271176 11.358 8.331 10.129 -0.9101 0.2157 0.3393 2024TIP3 H171177 11.445 8.368 10.145 -0.5124 0.3260 -1.7378 2024TIP3 H271178 11.301 8.408 10.121 -0.4785 0.3692 -1.8677 2025TIP3 OH271179 6.648 6.355 14.111 0.0964 0.5146 -0.1803 2025TIP3 H171180 6.594 6.424 14.148 -0.4500 1.1160 -1.9639 2025TIP3 H271181 6.661 6.293 14.182 -2.9661 0.3262 0.3640 2026TIP3 OH271182 11.206 8.160 13.582 0.2592 0.2353 -0.4009 2026TIP3 H171183 11.158 8.215 13.520 -1.4210 -0.6186 0.0594 2026TIP3 H271184 11.205 8.209 13.664 -0.8571 -0.2320 -0.1049 2027TIP3 OH271185 12.130 12.122 8.960 -0.3803 -0.6641 0.4807 2027TIP3 H171186 12.107 12.195 9.018 -0.6652 -1.0024 0.7961 2027TIP3 H271187 12.158 12.052 9.019 2.5406 0.0664 0.0854 2028TIP3 OH271188 7.940 4.735 2.159 -0.3083 -0.0612 -0.0968 2028TIP3 H171189 7.960 4.647 2.192 -0.0592 -1.0879 -2.7467 2028TIP3 H271190 7.847 4.746 2.174 -0.3371 -0.7564 0.2876 2029TIP3 OH271191 6.264 6.683 2.550 -0.6475 -0.2882 0.5096 2029TIP3 H171192 6.286 6.769 2.588 0.0586 -0.9544 1.6891 2029TIP3 H271193 6.232 6.703 2.462 -0.4683 1.1836 0.7475 2030TIP3 OH271194 3.471 5.204 6.346 0.1918 0.5922 0.5499 2030TIP3 H171195 3.525 5.130 6.376 0.1024 0.3845 0.1994 2030TIP3 H271196 3.531 5.257 6.294 -0.1801 -0.1597 -0.6782 2031TIP3 OH271197 5.031 1.295 14.005 0.1450 0.8183 0.5179 2031TIP3 H171198 5.100 1.234 14.031 -0.4538 0.4353 1.2477 2031TIP3 H271199 5.069 1.343 13.931 0.5526 -0.5761 -0.2317 2032TIP3 OH271200 6.018 11.099 13.478 0.8738 -0.2084 0.1794 2032TIP3 H171201 6.037 11.190 13.456 0.9744 -0.4301 -0.6606 2032TIP3 H271202 6.103 11.057 13.484 0.7923 -0.4602 -0.3691 2033TIP3 OH271203 6.804 6.767 9.797 -0.2338 -0.4446 -0.3228 2033TIP3 H171204 6.825 6.849 9.753 0.9041 -0.5203 0.0631 2033TIP3 H271205 6.883 6.713 9.788 -0.6171 -1.1326 0.2631 2034TIP3 OH271206 6.502 6.763 11.716 0.5405 0.3783 0.0211 2034TIP3 H171207 6.510 6.697 11.785 0.4964 -0.4952 -0.7816 2034TIP3 H271208 6.407 6.775 11.705 0.5495 0.7313 0.2971 2035TIP3 OH271209 7.668 9.096 12.658 0.1213 0.2929 -0.5792 2035TIP3 H171210 7.717 9.031 12.708 -0.0985 0.9085 0.4474 2035TIP3 H271211 7.576 9.078 12.677 -0.0707 -0.6340 -2.2260 2036TIP3 OH271212 9.103 12.023 3.229 0.1817 0.0470 0.0871 2036TIP3 H171213 9.089 12.078 3.151 -0.6856 -0.8050 -0.3799 2036TIP3 H271214 9.024 12.034 3.281 0.3112 -0.2036 0.3422 2037TIP3 OH271215 3.579 12.204 9.461 -0.2225 -0.1058 0.1459 2037TIP3 H171216 3.541 0.008 9.520 -1.0448 -1.4218 1.1388 2037TIP3 H271217 3.546 12.120 9.494 2.2042 -1.1988 -0.0111 2038TIP3 OH271218 3.026 9.333 0.670 0.1865 0.0687 -0.1870 2038TIP3 H171219 3.022 9.330 0.575 1.0870 0.5088 -0.2491 2038TIP3 H271220 3.115 9.307 0.692 -0.5203 -1.8449 0.6501 2039TIP3 OH271221 2.793 9.061 5.558 -0.0978 -0.1456 -0.2593 2039TIP3 H171222 2.711 9.035 5.599 -0.8948 0.5183 -1.3868 2039TIP3 H271223 2.814 8.989 5.499 -0.9351 0.5465 -1.4409 2040TIP3 OH271224 5.699 4.796 9.864 -0.3093 0.7578 0.1448 2040TIP3 H171225 5.782 4.833 9.893 -0.4607 2.0931 -0.9966 2040TIP3 H271226 5.720 4.749 9.784 -0.3929 -0.3376 0.7466 2041TIP3 OH271227 3.538 7.904 10.802 0.5500 0.1516 0.8525 2041TIP3 H171228 3.620 7.937 10.837 -0.5436 0.4384 3.3183 2041TIP3 H271229 3.495 7.862 10.876 -1.0899 -0.9461 -0.6253 2042TIP3 OH271230 11.611 2.775 12.268 -0.6893 0.0160 0.4558 2042TIP3 H171231 11.646 2.821 12.192 1.8862 0.2607 1.6858 2042TIP3 H271232 11.673 2.705 12.285 -0.7145 0.4610 2.7949 2043TIP3 OH271233 8.127 5.443 10.082 -0.0349 -0.5548 -0.3098 2043TIP3 H171234 8.051 5.467 10.134 0.3563 1.5896 -0.6453 2043TIP3 H271235 8.198 5.432 10.146 -0.5523 -2.5048 -0.0029 2044TIP3 OH271236 5.169 4.352 13.583 -0.4700 -0.3527 -0.3321 2044TIP3 H171237 5.113 4.361 13.661 0.3566 0.8623 0.1516 2044TIP3 H271238 5.226 4.278 13.603 -0.2283 -0.0174 0.2605 2045TIP3 OH271239 7.015 5.217 13.960 0.2074 -0.3710 0.6011 2045TIP3 H171240 6.948 5.170 14.009 2.1211 -1.8680 1.9646 2045TIP3 H271241 7.091 5.159 13.962 1.8237 1.5922 -0.1156 2046TIP3 OH271242 8.213 4.359 1.741 -0.3370 -0.3279 0.2433 2046TIP3 H171243 8.234 4.441 1.696 -1.0837 -0.1934 0.1361 2046TIP3 H271244 8.119 4.363 1.756 0.1112 0.6410 3.7821 2047TIP3 OH271245 11.579 8.259 12.357 0.0599 0.1969 -0.2917 2047TIP3 H171246 11.665 8.216 12.356 0.1160 0.3035 -0.1181 2047TIP3 H271247 11.552 8.259 12.265 -0.1121 -0.5440 -0.2493 2048TIP3 OH271248 9.207 1.705 0.416 0.7590 -0.4612 -0.1769 2048TIP3 H171249 9.239 1.776 0.360 0.1991 -0.9557 -1.1481 2048TIP3 H271250 9.138 1.745 0.469 2.1156 0.3179 1.0855 2049TIP3 OH271251 7.762 11.179 14.014 0.0923 -0.2908 -0.7090 2049TIP3 H171252 7.753 11.250 13.952 1.0165 -0.6557 -1.2831 2049TIP3 H271253 7.830 11.122 13.977 0.6773 -0.5170 0.6174 2050TIP3 OH271254 0.029 11.057 1.625 0.1125 0.2937 -0.1358 2050TIP3 H171255 12.242 11.015 1.696 -0.4499 0.6208 -0.3163 2050TIP3 H271256 12.224 11.109 1.579 0.3757 -0.2314 -1.1395 2051TIP3 OH271257 6.535 4.213 1.649 0.1803 0.1435 0.0472 2051TIP3 H171258 6.510 4.298 1.684 -1.1832 -0.1902 -0.0699 2051TIP3 H271259 6.610 4.232 1.592 -0.8211 1.4484 -0.9052 2052TIP3 OH271260 3.270 0.733 10.746 0.5773 0.4564 0.2939 2052TIP3 H171261 3.219 0.667 10.699 1.8780 -1.2320 1.1541 2052TIP3 H271262 3.204 0.786 10.792 -0.5282 0.2120 -0.9606 2053TIP3 OH271263 6.653 6.295 10.015 -0.2128 0.4787 0.0059 2053TIP3 H171264 6.676 6.368 10.073 -4.5959 1.2226 1.1370 2053TIP3 H271265 6.566 6.316 9.982 -0.6490 -3.0956 -1.6346 2054TIP3 OH271266 6.033 0.418 12.011 -0.1648 -0.7088 -0.1535 2054TIP3 H171267 5.967 0.350 11.998 0.9483 -2.2149 1.4966 2054TIP3 H271268 6.076 0.394 12.094 2.2716 0.3368 -1.0063 2055TIP3 OH271269 1.561 9.599 11.889 -0.6340 -0.6556 -0.0874 2055TIP3 H171270 1.636 9.540 11.885 -1.0257 -1.1551 -0.2637 2055TIP3 H271271 1.599 9.687 11.892 0.0257 -0.9513 2.2674 2056TIP3 OH271272 4.902 9.945 0.465 -0.4498 0.9407 -0.0005 2056TIP3 H171273 4.980 9.893 0.444 0.7131 2.6574 -0.2304 2056TIP3 H271274 4.874 9.981 0.380 -1.2392 0.6824 0.1443 2057TIP3 OH271275 1.440 3.204 13.240 0.1723 -0.5044 -0.9395 2057TIP3 H171276 1.505 3.204 13.169 0.3629 -0.2252 -0.7662 2057TIP3 H271277 1.415 3.295 13.249 1.0687 -0.3390 0.1917 2058TIP3 OH271278 7.303 10.447 10.212 -0.3657 -0.4126 0.6754 2058TIP3 H171279 7.235 10.465 10.147 1.8172 1.5717 -1.2543 2058TIP3 H271280 7.304 10.526 10.267 0.4648 -0.3511 0.5803 2059TIP3 OH271281 9.225 9.486 4.745 0.1609 0.2819 0.2147 2059TIP3 H171282 9.207 9.408 4.797 0.0754 1.2759 1.7186 2059TIP3 H271283 9.150 9.544 4.760 -0.1193 0.4109 -1.4386 2060TIP3 OH271284 4.609 1.157 13.278 -0.5016 0.0303 0.3608 2060TIP3 H171285 4.588 1.079 13.226 0.2802 -0.8648 1.3469 2060TIP3 H271286 4.635 1.123 13.363 2.0234 1.1985 0.1585 2061TIP3 OH271287 4.276 4.417 1.877 -0.6523 0.2171 0.0448 2061TIP3 H171288 4.245 4.478 1.810 0.2625 0.9948 0.3092 2061TIP3 H271289 4.336 4.469 1.931 0.7447 -1.0969 -0.1663 2062TIP3 OH271290 6.190 4.184 12.760 -0.0452 -0.1438 0.1858 2062TIP3 H171291 6.166 4.233 12.838 4.2119 2.8703 -0.0686 2062TIP3 H271292 6.168 4.242 12.687 0.8593 -0.5983 -0.4636 2063TIP3 OH271293 6.970 10.391 4.747 -0.5104 -0.1780 -0.1327 2063TIP3 H171294 6.961 10.431 4.834 1.4767 0.7215 -0.2796 2063TIP3 H271295 6.940 10.458 4.686 -1.4502 -0.6291 -0.1723 2064TIP3 OH271296 0.338 5.952 4.378 -0.7826 0.5743 0.2925 2064TIP3 H171297 0.275 5.891 4.417 -0.5976 -0.2832 -0.7208 2064TIP3 H271298 0.401 5.969 4.448 -1.6438 0.7710 1.0461 2065TIP3 OH271299 10.756 7.260 9.247 0.1443 -0.3795 0.3025 2065TIP3 H171300 10.676 7.291 9.204 0.8558 -0.4677 -1.1533 2065TIP3 H271301 10.826 7.310 9.206 0.9194 -0.9358 0.9248 2066TIP3 OH271302 0.359 8.210 0.775 0.2573 0.2206 0.1792 2066TIP3 H171303 0.415 8.188 0.701 0.0902 -0.3773 0.2295 2066TIP3 H271304 0.291 8.143 0.776 -2.1008 2.3804 -1.5104 2067TIP3 OH271305 8.169 2.699 0.860 0.3119 -0.1198 -0.1478 2067TIP3 H171306 8.115 2.733 0.788 0.9449 0.7162 -0.2358 2067TIP3 H271307 8.213 2.776 0.896 2.3616 -0.9170 -0.8170 2068TIP3 OH271308 11.159 3.246 11.461 -0.3542 -0.3390 -1.0547 2068TIP3 H171309 11.121 3.213 11.542 -0.1238 -0.7946 -1.1261 2068TIP3 H271310 11.085 3.283 11.413 -0.9264 -2.1612 -1.6547 2069TIP3 OH271311 10.659 9.993 9.634 0.0817 0.6091 0.2505 2069TIP3 H171312 10.646 10.088 9.637 0.0220 0.5989 0.3321 2069TIP3 H271313 10.751 9.983 9.609 -0.7174 0.6533 -3.0849 2070TIP3 OH271314 3.564 6.906 0.559 0.2600 -0.2427 0.4438 2070TIP3 H171315 3.613 6.948 0.489 0.0624 -1.2510 -0.3205 2070TIP3 H271316 3.532 6.824 0.521 -1.3208 -0.0130 1.1657 2071TIP3 OH271317 9.901 5.599 3.420 -0.6192 -0.4807 0.1403 2071TIP3 H171318 9.877 5.509 3.441 -1.1327 0.2878 3.3828 2071TIP3 H271319 9.830 5.652 3.456 -1.2389 1.2567 -3.2175 2072TIP3 OH271320 7.842 2.654 3.133 0.7000 -0.6137 -0.2475 2072TIP3 H171321 7.872 2.621 3.217 -0.5901 -0.9495 0.1009 2072TIP3 H271322 7.913 2.636 3.072 1.1820 -1.3878 0.5413 2073TIP3 OH271323 10.928 4.407 12.518 0.5239 0.0383 0.1093 2073TIP3 H171324 10.834 4.425 12.509 1.0824 2.0802 -2.7749 2073TIP3 H271325 10.957 4.465 12.589 -0.0226 0.9947 -0.4337 2074TIP3 OH271326 7.607 2.015 3.410 0.2253 0.0562 0.5197 2074TIP3 H171327 7.695 2.007 3.373 0.6815 -0.5912 1.6681 2074TIP3 H271328 7.599 2.107 3.436 1.5106 -0.3600 2.5742 2075TIP3 OH271329 11.402 8.694 2.196 -0.4160 -0.2650 0.2596 2075TIP3 H171330 11.381 8.615 2.246 -0.1398 -0.6652 -0.2452 2075TIP3 H271331 11.490 8.679 2.162 0.6349 1.2603 2.0708 2076TIP3 OH271332 9.095 8.873 3.096 0.0105 -0.2229 -0.5689 2076TIP3 H171333 9.093 8.797 3.038 2.1151 0.6246 -1.8674 2076TIP3 H271334 9.128 8.944 3.041 -0.8746 1.3836 0.8845 2077TIP3 OH271335 2.463 8.154 13.357 0.0465 -0.3272 -0.5191 2077TIP3 H171336 2.487 8.094 13.428 0.9654 0.7456 0.1210 2077TIP3 H271337 2.391 8.110 13.311 0.3133 -1.6399 0.2701 2078TIP3 OH271338 0.387 2.483 10.616 -0.0116 0.1411 0.1942 2078TIP3 H171339 0.372 2.415 10.682 2.3188 -1.5037 -0.8317 2078TIP3 H271340 0.438 2.550 10.661 -0.5914 0.2602 0.6898 2079TIP3 OH271341 11.222 2.844 3.427 -0.0335 -0.3977 0.5064 2079TIP3 H171342 11.313 2.816 3.437 0.1229 0.4625 1.7783 2079TIP3 H271343 11.172 2.785 3.484 -0.3318 -1.0750 -0.4356 2080TIP3 OH271344 1.596 3.540 9.391 0.1869 0.3923 0.5830 2080TIP3 H171345 1.515 3.565 9.436 0.6307 -0.1678 1.7472 2080TIP3 H271346 1.591 3.445 9.381 -0.2759 0.5902 -1.3631 2081TIP3 OH271347 9.033 11.360 4.205 -0.4912 -0.0118 -0.2762 2081TIP3 H171348 9.032 11.431 4.140 -0.7139 -0.8224 -1.1801 2081TIP3 H271349 9.119 11.321 4.197 -0.3637 0.1552 0.2378 2082TIP3 OH271350 5.377 2.862 12.593 0.6071 0.4845 0.9006 2082TIP3 H171351 5.331 2.943 12.574 0.7720 0.3507 -0.0994 2082TIP3 H271352 5.405 2.829 12.508 0.7798 -0.4848 1.3176 2083TIP3 OH271353 8.258 0.791 11.555 0.4568 0.0540 0.6090 2083TIP3 H171354 8.162 0.783 11.553 0.4344 0.4509 -0.0194 2083TIP3 H271355 8.275 0.854 11.625 0.2395 0.2647 0.4736 2084TIP3 OH271356 10.597 10.970 10.811 0.4030 0.0141 0.0196 2084TIP3 H171357 10.542 11.046 10.794 -1.0809 -1.4025 -1.9990 2084TIP3 H271358 10.567 10.936 10.895 0.1431 0.8629 0.2789 2085TIP3 OH271359 9.584 6.256 9.408 -0.3387 -0.2376 0.2551 2085TIP3 H171360 9.591 6.288 9.318 -0.0770 0.9581 0.6862 2085TIP3 H271361 9.509 6.302 9.444 -2.0771 -2.6030 -0.0692 2086TIP3 OH271362 11.618 3.901 10.228 0.2586 -0.6614 0.1444 2086TIP3 H171363 11.616 3.881 10.135 -0.2675 0.2296 -0.0469 2086TIP3 H271364 11.581 3.824 10.271 2.0570 -1.7961 -0.2252 2087TIP3 OH271365 4.586 6.588 9.799 -0.3858 -0.4666 0.1651 2087TIP3 H171366 4.672 6.577 9.841 -0.6826 -0.8173 0.7003 2087TIP3 H271367 4.587 6.677 9.764 -0.6433 0.3554 2.1355 2088TIP3 OH271368 10.132 1.410 5.978 0.4664 0.4914 -0.8617 2088TIP3 H171369 10.082 1.330 5.968 0.3683 0.5646 -0.9562 2088TIP3 H271370 10.077 1.466 6.033 -0.3291 1.2269 -2.3517 2089TIP3 OH271371 5.754 11.741 0.131 -0.2327 -0.0875 -0.1748 2089TIP3 H171372 5.682 11.679 0.142 1.0319 -1.3691 1.4341 2089TIP3 H271373 5.711 11.825 0.115 -2.2089 -0.3610 2.8615 2090TIP3 OH271374 2.258 11.793 3.620 -0.3282 0.1275 0.0488 2090TIP3 H171375 2.241 11.750 3.536 -0.1526 -0.1645 0.1611 2090TIP3 H271376 2.349 11.769 3.641 0.0912 1.3143 -0.3367 2091TIP3 OH271377 8.862 7.840 2.611 -0.3578 0.1480 -0.5186 2091TIP3 H171378 8.844 7.750 2.587 -4.3524 1.1617 -2.1527 2091TIP3 H271379 8.946 7.860 2.571 1.1298 -3.0303 0.7474 2092TIP3 OH271380 1.521 11.501 10.771 0.2533 0.3298 0.0173 2092TIP3 H171381 1.454 11.537 10.830 0.5976 0.6855 0.1950 2092TIP3 H271382 1.476 11.430 10.724 -0.8589 1.8171 -1.3137 2093TIP3 OH271383 8.201 9.659 3.401 -0.0970 0.2724 -0.0493 2093TIP3 H171384 8.285 9.656 3.357 0.4735 2.4414 0.7688 2093TIP3 H271385 8.171 9.750 3.390 -1.7289 -0.1335 0.7419 2094TIP3 OH271386 1.292 1.567 10.353 0.0010 -0.2518 -0.1591 2094TIP3 H171387 1.240 1.642 10.325 0.3021 0.0097 -0.0258 2094TIP3 H271388 1.241 1.527 10.424 0.1394 0.2051 0.2046 2095TIP3 OH271389 4.459 10.595 2.203 -0.6613 0.5481 0.2518 2095TIP3 H171390 4.372 10.597 2.244 -0.2429 0.2007 1.1729 2095TIP3 H271391 4.451 10.529 2.134 -1.2250 0.7736 0.0903 2096TIP3 OH271392 7.997 0.516 1.659 -0.6392 -0.6658 0.2568 2096TIP3 H171393 8.034 0.469 1.584 -0.8029 -1.4102 0.6405 2096TIP3 H271394 7.903 0.522 1.639 -0.9910 -2.4270 1.2059 2097TIP3 OH271395 11.079 6.274 0.921 0.3452 -0.1589 0.2267 2097TIP3 H171396 11.125 6.231 0.849 -0.1033 -1.3310 0.6232 2097TIP3 H271397 10.992 6.293 0.886 0.8639 1.4373 -0.2963 2098TIP3 OH271398 8.804 11.871 2.563 0.3253 0.3268 -0.3040 2098TIP3 H171399 8.819 11.794 2.618 -1.3061 0.0782 -0.1678 2098TIP3 H271400 8.712 11.866 2.540 0.9280 0.3933 -3.1026 2099TIP3 OH271401 1.082 6.394 3.476 -0.0594 0.2065 0.8813 2099TIP3 H171402 1.113 6.407 3.386 1.6690 1.7144 1.6235 2099TIP3 H271403 1.159 6.359 3.522 -1.1958 -1.4594 1.6102 2100TIP3 OH271404 0.465 0.940 0.776 0.3874 0.3919 -0.4335 2100TIP3 H171405 0.545 0.889 0.788 1.9336 2.7477 -0.1470 2100TIP3 H271406 0.483 0.995 0.700 -1.6687 -0.2179 -1.4298 2101TIP3 OH271407 3.034 3.418 9.967 -0.5715 0.2671 -0.2213 2101TIP3 H171408 3.092 3.482 9.926 0.2663 -0.8362 -0.8365 2101TIP3 H271409 3.079 3.334 9.955 -3.3270 -1.0356 -2.8591 2102TIP3 OH271410 3.038 9.705 1.386 0.4046 0.0216 0.0945 2102TIP3 H171411 3.058 9.793 1.355 -1.8460 0.8015 0.6109 2102TIP3 H271412 2.947 9.710 1.415 -0.3576 -2.8913 -1.3502 2103TIP3 OH271413 5.083 1.374 12.101 0.3216 -0.0585 0.0829 2103TIP3 H171414 5.049 1.336 12.182 0.2971 -0.6899 -0.2152 2103TIP3 H271415 5.113 1.298 12.050 -0.5994 0.2240 -0.9248 2104TIP3 OH271416 9.949 6.738 12.709 -0.2614 -0.0181 -0.2063 2104TIP3 H171417 10.022 6.751 12.770 0.7742 0.2545 -1.4683 2104TIP3 H271418 9.885 6.688 12.760 0.3484 0.6126 1.2609 2105TIP3 OH271419 9.265 9.460 11.460 -0.1785 0.0929 -0.5684 2105TIP3 H171420 9.279 9.442 11.553 0.7386 -0.1103 -0.7298 2105TIP3 H271421 9.214 9.385 11.429 3.1340 -2.1555 -1.1052 2106TIP3 OH271422 5.608 7.912 11.109 0.6056 0.1665 0.0708 2106TIP3 H171423 5.637 7.953 11.190 2.4680 1.3852 -1.1212 2106TIP3 H271424 5.571 7.984 11.058 0.6585 -0.3201 -0.6697 2107TIP3 OH271425 5.046 6.081 2.159 -0.5597 0.3809 0.2964 2107TIP3 H171426 5.031 5.987 2.154 1.1800 0.1287 -1.3801 2107TIP3 H271427 4.968 6.120 2.121 -1.1673 -0.3858 0.7362 2108TIP3 OH271428 5.250 7.360 1.931 0.6625 0.3464 0.0300 2108TIP3 H171429 5.252 7.268 1.957 -2.7502 0.7185 2.1642 2108TIP3 H271430 5.324 7.399 1.978 -0.9188 -0.4602 3.5248 2109TIP3 OH271431 6.613 4.002 9.891 0.5038 -0.2325 -0.3413 2109TIP3 H171432 6.602 3.997 9.986 -2.0283 1.2999 -0.4588 2109TIP3 H271433 6.617 3.911 9.863 -1.6675 -0.8127 1.0167 2110TIP3 OH271434 1.758 5.540 1.855 0.4522 -0.5100 -0.7665 2110TIP3 H171435 1.794 5.485 1.925 -0.0994 1.8796 1.5457 2110TIP3 H271436 1.716 5.612 1.901 1.4953 2.0980 -3.6133 2111TIP3 OH271437 0.640 5.581 0.277 -0.0274 -0.0078 -0.5337 2111TIP3 H171438 0.584 5.538 0.212 1.5151 1.5928 -3.0888 2111TIP3 H271439 0.728 5.579 0.238 1.3270 -0.4165 2.3010 2112TIP3 OH271440 0.594 2.621 0.140 -0.2770 0.8576 -0.5716 2112TIP3 H171441 0.587 2.526 0.137 -0.7841 0.8282 0.8925 2112TIP3 H271442 0.663 2.642 0.076 1.2047 -0.6582 0.4469 2113TIP3 OH271443 6.041 10.442 9.713 0.8594 0.0187 -0.3128 2113TIP3 H171444 5.967 10.400 9.668 0.6769 -0.5214 0.4635 2113TIP3 H271445 6.001 10.514 9.762 0.8403 -0.2551 0.0829 2114TIP3 OH271446 2.879 10.967 13.437 -0.1543 -0.1913 0.3043 2114TIP3 H171447 2.818 11.031 13.476 2.3920 1.3688 2.0083 2114TIP3 H271448 2.934 11.019 13.379 0.0956 -1.4092 -0.5703 2115TIP3 OH271449 6.825 11.713 11.607 -0.0558 -0.0077 0.0877 2115TIP3 H171450 6.838 11.769 11.684 0.0817 2.2688 -1.4740 2115TIP3 H271451 6.910 11.712 11.563 0.0302 -1.7721 0.2284 2116TIP3 OH271452 11.567 9.798 1.110 0.5452 0.0960 -0.5906 2116TIP3 H171453 11.539 9.770 1.023 0.0580 0.7928 -0.6676 2116TIP3 H271454 11.660 9.816 1.101 0.4163 0.5435 -1.0747 2117TIP3 OH271455 4.058 11.226 11.259 0.2903 0.6959 0.1071 2117TIP3 H171456 4.150 11.213 11.237 -0.0724 -1.4839 -0.3133 2117TIP3 H271457 4.012 11.224 11.176 -0.2208 1.0181 0.3743 2118TIP3 OH271458 1.557 8.204 3.266 0.2497 -0.1026 -0.2481 2118TIP3 H171459 1.466 8.173 3.275 -1.4589 3.7265 -1.9949 2118TIP3 H271460 1.582 8.180 3.177 0.4481 -0.0449 -0.2088 2119TIP3 OH271461 7.855 2.382 2.851 -0.2561 -0.2208 -0.1982 2119TIP3 H171462 7.890 2.361 2.938 -1.5409 1.5733 0.8225 2119TIP3 H271463 7.927 2.363 2.791 1.3562 0.3378 1.4699 2120TIP3 OH271464 0.404 3.575 1.378 0.0757 -0.0914 0.0439 2120TIP3 H171465 0.486 3.608 1.415 -0.2086 -0.0221 0.6237 2120TIP3 H271466 0.380 3.639 1.312 0.7534 -0.3796 -0.5033 2121TIP3 OH271467 10.821 5.595 2.658 -0.2474 -0.1646 0.1863 2121TIP3 H171468 10.808 5.688 2.640 1.6710 -0.0330 -0.8320 2121TIP3 H271469 10.807 5.587 2.752 0.5948 1.3887 0.4856 2122TIP3 OH271470 9.563 7.404 3.652 0.0623 -0.6635 -0.0594 2122TIP3 H171471 9.572 7.353 3.572 1.9142 0.3172 -0.5492 2122TIP3 H271472 9.591 7.345 3.722 -2.9529 -2.0052 0.1313 2123TIP3 OH271473 6.133 1.147 12.434 -0.2172 -0.0827 0.3287 2123TIP3 H171474 6.208 1.111 12.480 -0.9787 -1.9156 0.2000 2123TIP3 H271475 6.125 1.096 12.354 -0.7389 1.0549 -0.3864 2124TIP3 OH271476 7.593 1.503 11.199 -0.2721 -0.3287 0.6869 2124TIP3 H171477 7.576 1.478 11.108 -0.5262 3.1747 -0.3591 2124TIP3 H271478 7.688 1.495 11.208 -0.3228 -1.4464 0.3826 2125TIP3 OH271479 11.839 4.163 1.480 -0.1640 0.2504 -0.2319 2125TIP3 H171480 11.919 4.112 1.471 -1.6496 -1.9401 -2.0191 2125TIP3 H271481 11.778 4.104 1.525 -1.5097 0.9653 -1.0547 2126TIP3 OH271482 9.034 2.332 0.411 -0.3473 -0.0107 0.4851 2126TIP3 H171483 8.994 2.357 0.328 -0.4832 -0.8562 0.2927 2126TIP3 H271484 9.111 2.281 0.386 -0.9163 -1.0816 0.8746 2127TIP3 OH271485 8.975 8.236 1.673 -0.1289 -0.9936 0.5032 2127TIP3 H171486 8.914 8.165 1.691 0.0963 -0.8789 1.8591 2127TIP3 H271487 8.930 8.314 1.704 0.0344 -0.6727 -0.0483 2128TIP3 OH271488 10.199 8.477 4.670 -0.2662 0.1400 -0.4010 2128TIP3 H171489 10.240 8.537 4.607 -1.3146 -0.6225 -1.8766 2128TIP3 H271490 10.274 8.433 4.712 0.4707 0.1616 -1.6353 2129TIP3 OH271491 6.732 5.517 11.945 0.7894 0.2391 -0.2734 2129TIP3 H171492 6.703 5.574 11.874 0.7052 1.1290 0.4633 2129TIP3 H271493 6.655 5.506 12.000 0.5525 -1.3254 -0.8541 2130TIP3 OH271494 7.691 3.097 2.682 -0.5967 -0.0517 0.5650 2130TIP3 H171495 7.667 3.100 2.775 -0.8958 0.3177 0.4812 2130TIP3 H271496 7.779 3.135 2.679 -0.3286 -0.6523 0.7750 2131TIP3 OH271497 12.219 1.071 11.729 0.0954 0.0514 0.2100 2131TIP3 H171498 12.145 1.012 11.746 0.6056 -0.2183 1.6332 2131TIP3 H271499 0.031 1.031 11.775 0.3190 2.0897 1.7760 2132TIP3 OH271500 0.485 0.716 12.194 0.3735 -0.0483 0.0749 2132TIP3 H171501 0.503 0.749 12.282 -2.4835 -0.8746 1.0829 2132TIP3 H271502 0.482 0.621 12.204 2.1866 -0.3136 -1.4320 2133TIP3 OH271503 2.791 9.539 13.175 -0.1561 0.3555 -0.1078 2133TIP3 H171504 2.729 9.541 13.102 -1.4050 -1.3462 0.8278 2133TIP3 H271505 2.826 9.450 13.175 -1.1332 -0.1174 2.0518 2134TIP3 OH271506 11.517 0.315 10.351 -0.5481 -0.4570 -0.5907 2134TIP3 H171507 11.587 0.376 10.374 -0.8259 -0.4685 0.2922 2134TIP3 H271508 11.520 0.248 10.419 -0.6897 -1.0644 -1.1759 2135TIP3 OH271509 7.488 5.660 4.777 0.4011 0.0377 0.3021 2135TIP3 H171510 7.457 5.748 4.761 0.9230 0.8007 3.0077 2135TIP3 H271511 7.419 5.618 4.829 1.6423 0.1215 2.1283 2136TIP3 OH271512 2.486 4.167 4.224 -0.6686 0.1125 -0.1106 2136TIP3 H171513 2.486 4.250 4.271 1.2665 -1.0117 2.0719 2136TIP3 H271514 2.561 4.171 4.166 -1.2675 0.3084 -0.8929 2137TIP3 OH271515 4.992 9.915 12.848 -0.0289 -0.1635 0.8997 2137TIP3 H171516 4.947 9.978 12.791 2.4186 1.7865 0.9953 2137TIP3 H271517 5.030 9.851 12.787 3.4021 2.4391 -0.0159 2138TIP3 OH271518 3.538 1.417 9.196 0.5769 0.1130 -0.1056 2138TIP3 H171519 3.589 1.365 9.133 1.4251 0.1534 0.5423 2138TIP3 H271520 3.602 1.471 9.241 -0.0425 0.1852 0.7074 2139TIP3 OH271521 2.614 1.618 3.246 -0.1298 -0.1783 0.0689 2139TIP3 H171522 2.660 1.564 3.309 0.0007 0.9099 0.9479 2139TIP3 H271523 2.540 1.565 3.217 -1.3279 -0.0218 2.6333 2140TIP3 OH271524 9.898 7.955 3.330 -0.7751 -0.5195 0.2245 2140TIP3 H171525 9.889 8.049 3.343 -2.2224 -0.5286 -0.4900 2140TIP3 H271526 9.847 7.916 3.401 0.2123 -0.7971 0.8036 2141TIP3 OH271527 6.736 0.003 4.211 0.2529 0.3003 0.4533 2141TIP3 H171528 6.663 12.208 4.185 -1.4569 1.6134 2.1433 2141TIP3 H271529 6.762 12.232 4.297 1.8998 -0.3118 -0.2292 2142TIP3 OH271530 3.151 5.841 6.218 -0.7360 -0.4079 0.5543 2142TIP3 H171531 3.188 5.830 6.130 -1.5491 -0.1193 0.1575 2142TIP3 H271532 3.117 5.755 6.241 3.0351 -1.6326 2.3520 2143TIP3 OH271533 7.189 10.592 13.746 0.1369 0.2914 0.0358 2143TIP3 H171534 7.204 10.540 13.825 0.1404 -0.0754 -0.2053 2143TIP3 H271535 7.138 10.534 13.689 0.9521 0.2063 -0.6139 2144TIP3 OH271536 3.798 1.328 3.006 0.2199 0.2863 0.2062 2144TIP3 H171537 3.828 1.361 3.091 1.7927 0.1533 -0.2703 2144TIP3 H271538 3.814 1.233 3.010 -0.9616 0.0647 0.2362 2145TIP3 OH271539 9.732 3.512 1.451 -0.0048 1.1332 -0.5862 2145TIP3 H171540 9.716 3.534 1.359 3.3814 -0.3998 -1.6845 2145TIP3 H271541 9.779 3.589 1.485 0.3563 0.9670 -0.6990 2146TIP3 OH271542 7.090 5.932 0.450 0.2973 0.4337 -0.0385 2146TIP3 H171543 7.091 5.883 0.532 -1.6339 -0.6146 -0.5848 2146TIP3 H271544 7.033 6.007 0.469 -0.9657 -0.3369 -0.6568 2147TIP3 OH271545 3.919 10.955 8.739 -0.2814 0.0339 0.5288 2147TIP3 H171546 3.847 10.999 8.784 -0.0207 0.4048 0.5834 2147TIP3 H271547 3.984 11.024 8.723 -0.7996 0.1462 -1.3692 2148TIP3 OH271548 1.809 4.123 13.140 -0.4969 0.3793 -0.3537 2148TIP3 H171549 1.852 4.170 13.211 0.2011 1.5910 -1.5291 2148TIP3 H271550 1.858 4.041 13.132 -0.1804 0.5197 0.1271 2149TIP3 OH271551 2.251 2.807 13.025 0.0307 0.1983 0.3207 2149TIP3 H171552 2.249 2.749 12.949 -0.1690 0.0669 0.4225 2149TIP3 H271553 2.159 2.817 13.049 0.2063 -1.5700 1.9056 2150TIP3 OH271554 8.721 2.294 12.366 0.4655 -0.1380 -0.1811 2150TIP3 H171555 8.706 2.200 12.358 0.3796 -0.0359 -1.2878 2150TIP3 H271556 8.707 2.313 12.459 -0.1870 -1.0987 -0.0763 2151TIP3 OH271557 1.154 0.774 12.261 0.2887 -0.3802 -0.4630 2151TIP3 H171558 1.244 0.763 12.293 -0.3308 -2.0886 0.8710 2151TIP3 H271559 1.104 0.705 12.306 -1.7667 0.7550 -0.8768 2152TIP3 OH271560 6.421 1.447 1.809 0.5768 0.1106 0.1329 2152TIP3 H171561 6.398 1.477 1.721 -0.9422 -0.8570 0.1524 2152TIP3 H271562 6.424 1.526 1.862 -1.4536 0.4783 -0.1946 2153TIP3 OH271563 2.728 3.023 4.148 0.0683 -0.0695 0.9001 2153TIP3 H171564 2.648 3.027 4.094 -0.0476 0.7282 1.1180 2153TIP3 H271565 2.710 3.082 4.221 0.5412 -0.5315 1.3933 2154TIP3 OH271566 12.185 3.015 2.420 -0.3649 0.4369 0.3425 2154TIP3 H171567 12.245 2.958 2.371 -0.7683 -0.6766 1.0885 2154TIP3 H271568 12.112 3.031 2.360 0.5137 1.5629 -0.4677 2155TIP3 OH271569 4.099 2.256 4.786 0.5382 -0.4013 -0.4631 2155TIP3 H171570 4.065 2.184 4.839 -1.2268 1.0716 0.4926 2155TIP3 H271571 4.065 2.238 4.698 0.5181 -0.9751 -0.3439 2156TIP3 OH271572 0.029 8.593 2.234 0.0527 0.0656 -0.1781 2156TIP3 H171573 0.102 8.619 2.177 -0.7778 0.7985 -0.9258 2156TIP3 H271574 0.065 8.599 2.323 1.5852 -1.7439 -0.5953 2157TIP3 OH271575 9.215 1.869 2.997 -0.0401 0.4888 0.0507 2157TIP3 H171576 9.172 1.784 3.009 0.0048 0.5163 0.4293 2157TIP3 H271577 9.197 1.916 3.079 -4.0410 2.6243 -1.7485 2158TIP3 OH271578 7.228 11.234 10.703 -0.1779 0.0962 0.2897 2158TIP3 H171579 7.321 11.255 10.710 -0.0643 -0.6681 1.3599 2158TIP3 H271580 7.223 11.142 10.726 -1.1101 -0.0888 -0.6079 2159TIP3 OH271581 10.738 3.458 4.074 0.1887 -0.1030 -0.0996 2159TIP3 H171582 10.679 3.452 3.999 0.8501 2.0698 -0.8614 2159TIP3 H271583 10.707 3.391 4.134 -1.1575 -1.0507 -1.7571 2160TIP3 OH271584 5.290 5.316 0.292 -0.6959 0.1207 -0.1300 2160TIP3 H171585 5.380 5.348 0.284 -1.1635 1.3198 -0.8106 2160TIP3 H271586 5.279 5.298 0.385 0.2835 -0.1484 -0.0573 2161TIP3 OH271587 5.153 1.129 2.820 0.1330 0.3046 -0.6299 2161TIP3 H171588 5.159 1.225 2.826 0.8109 0.2548 -0.4212 2161TIP3 H271589 5.180 1.109 2.731 2.4778 0.1453 0.0495 2162TIP3 OH271590 0.488 11.619 1.269 0.1016 0.3241 -0.2089 2162TIP3 H171591 0.404 11.658 1.244 -0.6094 0.0416 1.5452 2162TIP3 H271592 0.548 11.693 1.277 0.1890 0.4838 -1.9547 2163TIP3 OH271593 1.884 8.521 0.129 0.8680 0.0081 0.6064 2163TIP3 H171594 1.920 8.433 0.134 0.9183 -0.0196 -0.0645 2163TIP3 H271595 1.958 8.578 0.149 0.7443 -0.1021 1.4265 2164TIP3 OH271596 10.123 6.297 10.918 0.3450 0.0080 -0.0085 2164TIP3 H171597 10.142 6.243 10.995 -2.2592 -0.2654 0.5536 2164TIP3 H271598 10.118 6.386 10.953 -0.2509 -0.0426 0.0500 2165TIP3 OH271599 7.392 11.047 13.842 -0.0134 0.0132 -0.0028 2165TIP3 H171600 7.335 10.972 13.860 -0.7006 0.1800 -1.3025 2165TIP3 H271601 7.356 11.085 13.762 -0.2770 2.3117 1.1168 2166TIP3 OH271602 6.678 6.562 3.339 0.3879 0.1543 -0.2491 2166TIP3 H171603 6.596 6.564 3.291 -1.0293 0.1409 1.9921 2166TIP3 H271604 6.696 6.468 3.351 0.5214 0.1581 -0.4247 2167TIP3 OH271605 5.711 3.911 14.102 -0.6041 -0.8693 -0.3104 2167TIP3 H171606 5.752 3.910 14.015 -0.8319 -3.8031 -0.4875 2167TIP3 H271607 5.683 4.001 14.115 -1.7665 -0.5773 -3.8767 2168TIP3 OH271608 3.718 5.301 3.687 -0.3129 -0.0731 0.5243 2168TIP3 H171609 3.785 5.348 3.738 -0.1025 1.3581 -0.9935 2168TIP3 H271610 3.769 5.247 3.626 -0.5510 -2.4199 2.2761 2169TIP3 OH271611 8.532 10.151 12.070 -0.3808 0.0684 -0.8659 2169TIP3 H171612 8.591 10.092 12.022 -0.6095 -1.1241 0.2758 2169TIP3 H271613 8.586 10.228 12.089 1.0095 -1.1935 0.5741 2170TIP3 OH271614 5.808 3.714 1.569 0.0823 0.2305 0.1163 2170TIP3 H171615 5.773 3.635 1.611 -1.8631 -0.3832 -2.4249 2170TIP3 H271616 5.731 3.766 1.547 1.0017 0.7731 -2.0958 2171TIP3 OH271617 9.343 8.554 1.835 -0.6183 -0.1401 0.3265 2171TIP3 H171618 9.278 8.604 1.885 1.6944 1.1500 2.2609 2171TIP3 H271619 9.305 8.466 1.828 -2.3320 0.4082 1.8563 2172TIP3 OH271620 11.993 5.636 11.498 -0.2129 -0.0957 0.0360 2172TIP3 H171621 12.002 5.611 11.590 -1.3682 -2.4277 -0.4007 2172TIP3 H271622 12.043 5.570 11.450 2.2682 2.3294 -1.0166 2173TIP3 OH271623 8.763 6.554 13.982 -0.2945 0.0008 0.2090 2173TIP3 H171624 8.822 6.629 13.987 0.7982 -0.8331 0.2155 2173TIP3 H271625 8.679 6.591 13.954 0.2873 1.1793 -0.0329 2174TIP3 OH271626 10.069 0.310 10.222 -0.0658 0.2142 0.2495 2174TIP3 H171627 10.015 0.372 10.271 -2.1361 -1.4767 0.2363 2174TIP3 H271628 10.059 0.336 10.130 -0.3916 0.2444 0.2942 2175TIP3 OH271629 10.556 4.002 13.857 0.2199 0.0542 0.5516 2175TIP3 H171630 10.618 3.938 13.893 -1.6481 -3.5106 -2.0518 2175TIP3 H271631 10.612 4.070 13.819 2.3755 -1.0862 1.4857 2176TIP3 OH271632 5.783 1.280 3.533 -0.3211 0.2336 0.4625 2176TIP3 H171633 5.717 1.317 3.592 -0.1378 -0.1418 0.9117 2176TIP3 H271634 5.865 1.289 3.582 -0.4498 -2.0571 1.2194 2177TIP3 OH271635 10.830 11.883 8.512 -0.0381 -0.3097 0.1828 2177TIP3 H171636 10.776 11.865 8.435 -0.5547 -2.4776 0.9884 2177TIP3 H271637 10.918 11.856 8.487 0.5463 2.1720 -0.7405 2178TIP3 OH271638 6.597 7.090 2.818 0.4111 -0.6838 -0.4475 2178TIP3 H171639 6.508 7.102 2.784 0.2526 -2.7239 -0.8864 2178TIP3 H271640 6.653 7.104 2.742 0.1614 -3.4301 -1.2458 2179TIP3 OH271641 1.895 7.930 9.538 -0.0372 0.6223 -0.3578 2179TIP3 H171642 1.975 7.980 9.555 -0.4851 0.5578 2.5973 2179TIP3 H271643 1.825 7.994 9.548 -0.4419 0.6244 -2.6826 2180TIP3 OH271644 1.279 3.173 0.203 -0.2392 -0.1986 0.6746 2180TIP3 H171645 1.263 3.080 0.217 2.2970 -0.6726 0.8950 2180TIP3 H271646 1.257 3.187 0.111 -2.4521 -0.5456 1.1157 2181TIP3 OH271647 7.502 8.985 9.370 -0.2168 0.0199 0.0863 2181TIP3 H171648 7.467 8.971 9.282 1.6824 1.9300 -1.0625 2181TIP3 H271649 7.509 8.898 9.407 0.7032 -1.0628 -2.3986 2182TIP3 OH271650 11.885 6.674 10.353 -0.2457 0.4190 0.4155 2182TIP3 H171651 11.931 6.618 10.290 0.3278 0.7026 0.5816 2182TIP3 H271652 11.912 6.640 10.439 -0.0534 0.8291 0.5154 2183TIP3 OH271653 1.746 2.434 10.122 -0.3322 0.5297 0.3155 2183TIP3 H171654 1.803 2.476 10.187 0.9516 0.1172 -0.5252 2183TIP3 H271655 1.798 2.431 10.042 -1.5032 0.0385 -0.4518 2184TIP3 OH271656 3.817 4.142 3.661 -0.3313 0.1436 -0.5600 2184TIP3 H171657 3.750 4.107 3.602 -1.3900 1.7356 -0.3563 2184TIP3 H271658 3.817 4.236 3.645 -0.2214 0.5576 1.5152 2185TIP3 OH271659 6.231 6.788 11.704 -0.1360 0.1768 -0.5011 2185TIP3 H171660 6.206 6.823 11.789 0.2839 0.2332 -0.3979 2185TIP3 H271661 6.150 6.750 11.668 -0.0311 -1.0794 0.5200 2186TIP3 OH271662 11.374 3.114 11.701 0.2462 -0.3787 0.1731 2186TIP3 H171663 11.374 3.087 11.792 -0.0397 -0.0391 0.2786 2186TIP3 H271664 11.447 3.176 11.694 -1.0451 1.2704 0.7016 2187TIP3 OH271665 10.193 7.095 10.552 0.0935 -0.6161 0.0917 2187TIP3 H171666 10.284 7.067 10.554 -0.3454 -2.1300 0.3826 2187TIP3 H271667 10.181 7.144 10.633 0.7406 -0.0714 -0.1365 2188TIP3 OH271668 10.310 10.812 3.987 0.2191 0.0318 -0.0592 2188TIP3 H171669 10.300 10.736 4.045 1.5132 0.7012 1.1028 2188TIP3 H271670 10.391 10.795 3.939 -0.9252 -0.5939 -1.8649 2189TIP3 OH271671 1.669 9.852 14.189 -0.3974 0.1301 0.0725 2189TIP3 H171672 1.649 9.939 14.153 0.7331 0.1049 -0.6650 2189TIP3 H271673 1.730 9.870 0.028 1.3911 -0.1478 -1.3148 2190TIP3 OH271674 10.028 8.983 1.816 0.3534 -0.4377 0.1562 2190TIP3 H171675 10.050 8.932 1.738 -1.1231 0.1464 -0.6856 2190TIP3 H271676 9.947 8.944 1.848 0.4852 -0.1145 0.8996 2191TIP3 OH271677 2.477 5.538 12.391 -0.1378 -0.2380 0.1012 2191TIP3 H171678 2.402 5.548 12.451 -0.5209 -0.8775 -0.2651 2191TIP3 H271679 2.550 5.513 12.448 -0.5686 -1.1325 0.2795 2192TIP3 OH271680 12.123 7.141 4.995 0.0273 0.2934 -0.0541 2192TIP3 H171681 12.126 7.086 4.917 0.2916 -0.0164 0.1741 2192TIP3 H271682 12.054 7.205 4.977 -1.6440 -1.2711 0.4412 2193TIP3 OH271683 8.378 11.135 2.491 0.0227 0.2294 -0.3408 2193TIP3 H171684 8.310 11.182 2.443 1.5106 1.5978 -1.2122 2193TIP3 H271685 8.438 11.103 2.423 -0.1701 -1.7114 0.3477 2194TIP3 OH271686 9.464 3.546 2.391 0.5252 0.0550 0.3053 2194TIP3 H171687 9.505 3.609 2.451 -0.2017 1.0544 -0.2007 2194TIP3 H271688 9.486 3.579 2.304 -0.8370 0.2817 0.0314 2195TIP3 OH271689 0.831 4.260 11.075 0.1614 0.0491 0.5412 2195TIP3 H171690 0.909 4.255 11.129 0.0886 -0.6511 0.5899 2195TIP3 H271691 0.854 4.213 10.994 -1.0619 -2.6561 1.6397 2196TIP3 OH271692 0.925 11.676 2.664 -0.2971 -0.1093 0.2065 2196TIP3 H171693 0.830 11.668 2.670 -0.1706 -0.9141 1.5401 2196TIP3 H271694 0.940 11.768 2.643 -1.3871 -0.1644 -0.8926 2197TIP3 OH271695 4.275 11.797 1.570 0.5043 -0.0680 0.0141 2197TIP3 H171696 4.220 11.874 1.571 1.4439 0.6447 1.4367 2197TIP3 H271697 4.215 11.724 1.587 -0.6353 0.0784 -2.8418 2198TIP3 OH271698 4.223 10.048 1.583 0.1846 -0.3280 0.0183 2198TIP3 H171699 4.290 10.103 1.624 0.8578 -1.5102 0.5490 2198TIP3 H271700 4.176 10.008 1.656 -3.1962 2.7115 -0.1674 2199TIP3 OH271701 3.687 11.844 12.817 0.0001 0.0598 0.0683 2199TIP3 H171702 3.725 11.781 12.877 -0.7747 -1.7853 -1.2786 2199TIP3 H271703 3.683 11.798 12.733 -1.1016 1.7132 -0.8415 2200TIP3 OH271704 2.849 10.393 0.737 -0.1250 -0.5746 -0.0250 2200TIP3 H171705 2.767 10.365 0.777 0.4462 -0.8111 1.0159 2200TIP3 H271706 2.883 10.460 0.796 1.1616 -1.5466 0.3866 2201TIP3 OH271707 4.978 2.572 1.140 0.1433 -0.4799 -0.1730 2201TIP3 H171708 4.899 2.551 1.090 0.5926 -3.0625 0.0917 2201TIP3 H271709 5.046 2.520 1.099 1.3856 0.4419 0.6642 2202TIP3 OH271710 6.927 4.154 0.484 -0.1766 0.2324 0.4067 2202TIP3 H171711 7.013 4.191 0.464 -0.1277 -0.0875 0.0049 2202TIP3 H271712 6.870 4.186 0.414 0.4194 -2.4586 -1.4403 2203TIP3 OH271713 7.118 8.255 9.418 0.5207 0.4449 0.1788 2203TIP3 H171714 7.079 8.235 9.333 0.0553 -0.7433 0.6417 2203TIP3 H271715 7.171 8.333 9.403 0.9078 -0.0772 -1.3310 2204TIP3 OH271716 4.419 1.976 1.167 0.2246 -0.2910 -0.6390 2204TIP3 H171717 4.506 2.007 1.141 1.0453 -0.4629 1.6507 2204TIP3 H271718 4.405 1.896 1.116 1.5870 -0.4644 -0.7645 2205TIP3 OH271719 9.356 7.104 10.953 -0.0910 0.2861 -0.1811 2205TIP3 H171720 9.427 7.164 10.930 -0.0588 0.5662 0.6223 2205TIP3 H271721 9.317 7.143 11.031 0.3142 -1.0607 0.7154 2206TIP3 OH271722 0.886 2.778 2.589 0.3517 -0.8418 -0.2961 2206TIP3 H171723 0.817 2.819 2.642 2.1212 -0.3274 1.7522 2206TIP3 H271724 0.841 2.707 2.544 -1.7755 0.2453 -0.0735 2207TIP3 OH271725 2.457 2.420 11.374 -0.1029 0.0586 0.6376 2207TIP3 H171726 2.551 2.437 11.385 0.0803 -0.6205 0.1408 2207TIP3 H271727 2.448 2.395 11.283 -0.5942 -1.0234 0.9711 2208TIP3 OH271728 4.865 1.567 13.747 -0.7175 0.3079 -0.7262 2208TIP3 H171729 4.940 1.513 13.772 -0.4843 0.2068 -1.6013 2208TIP3 H271730 4.886 1.654 13.780 0.8561 0.8080 -2.8596 2209TIP3 OH271731 11.368 2.390 3.436 -0.2551 -0.3346 -0.0474 2209TIP3 H171732 11.311 2.423 3.366 -1.2176 -3.1134 -0.7016 2209TIP3 H271733 11.399 2.305 3.403 -1.1637 -2.0156 3.0728 2210TIP3 OH271734 6.975 11.942 4.114 0.3861 -0.2343 -0.3879 2210TIP3 H171735 6.956 11.862 4.067 0.8305 0.0551 -1.0765 2210TIP3 H271736 7.024 11.996 4.052 1.3094 0.0075 0.5224 2211TIP3 OH271737 8.360 11.578 4.711 0.0584 0.0119 -0.5358 2211TIP3 H171738 8.407 11.528 4.645 -0.5152 -2.4204 0.7746 2211TIP3 H271739 8.425 11.599 4.778 0.2604 0.9543 -1.0028 2212TIP3 OH271740 2.431 10.619 2.443 -0.2402 0.5656 -0.1582 2212TIP3 H171741 2.526 10.622 2.452 -0.3828 0.2675 2.3007 2212TIP3 H271742 2.403 10.711 2.444 -0.0889 0.6464 1.9309 2213TIP3 OH271743 8.397 10.778 10.112 0.6877 0.2073 0.0123 2213TIP3 H171744 8.397 10.827 10.194 -0.0630 1.8404 -0.8973 2213TIP3 H271745 8.305 10.778 10.084 0.3039 -3.4356 0.8677 2214TIP3 OH271746 11.826 12.108 9.158 -0.0102 0.4827 0.0212 2214TIP3 H171747 11.796 12.095 9.068 0.6428 0.3056 -0.1733 2214TIP3 H271748 11.888 12.037 9.174 1.1777 1.5015 0.0280 2215TIP3 OH271749 10.304 7.490 4.336 0.1872 -0.1994 0.0554 2215TIP3 H171750 10.344 7.573 4.360 -0.4461 -0.4814 2.4012 2215TIP3 H271751 10.213 7.512 4.317 -0.0816 -0.3777 1.0771 2216TIP3 OH271752 9.494 9.174 0.716 0.0121 0.1619 -0.4074 2216TIP3 H171753 9.448 9.217 0.645 -1.2351 1.4910 1.1262 2216TIP3 H271754 9.507 9.084 0.686 -1.9953 0.2241 -1.6215 2217TIP3 OH271755 7.609 2.337 13.367 -0.3942 -0.3193 -0.4416 2217TIP3 H171756 7.557 2.333 13.447 -0.6211 -0.1055 -0.5757 2217TIP3 H271757 7.627 2.246 13.345 -0.5350 -0.3866 -0.2754 2218TIP3 OH271758 0.608 5.579 2.065 -0.1450 0.1075 -0.3789 2218TIP3 H171759 0.702 5.560 2.059 0.0707 0.9348 0.2110 2218TIP3 H271760 0.566 5.505 2.022 0.8194 0.2813 -1.6618 2219TIP3 OH271761 6.244 3.327 11.973 0.1229 -0.4062 -0.3597 2219TIP3 H171762 6.239 3.237 12.006 1.7695 -0.6841 -0.7455 2219TIP3 H271763 6.330 3.331 11.930 -0.9181 0.6454 -2.4706 2220TIP3 OH271764 4.823 3.109 12.077 -0.2307 0.1015 0.4126 2220TIP3 H171765 4.894 3.161 12.117 -0.6295 0.1667 1.0548 2220TIP3 H271766 4.754 3.173 12.060 -1.4244 -0.4212 2.8025 2221TIP3 OH271767 0.356 1.915 8.872 0.4304 -0.5974 0.2925 2221TIP3 H171768 0.389 1.935 8.784 1.6613 0.8007 1.0205 2221TIP3 H271769 0.435 1.907 8.925 -0.3205 -0.1183 1.5188 2222TIP3 OH271770 1.815 3.281 11.662 -0.2803 0.1369 -0.1534 2222TIP3 H171771 1.790 3.201 11.616 0.1338 0.2035 -0.4965 2222TIP3 H271772 1.877 3.325 11.604 -0.6102 0.7814 -0.0290 2223TIP3 OH271773 6.113 8.056 12.100 0.0456 -0.3304 -0.0465 2223TIP3 H171774 6.146 8.023 12.184 -1.4436 0.8151 1.0379 2223TIP3 H271775 6.173 8.127 12.077 -0.7696 0.7960 1.1845 2224TIP3 OH271776 5.056 5.650 1.766 0.1852 -0.1178 0.5631 2224TIP3 H171777 5.066 5.555 1.775 0.4777 -0.1915 -0.3940 2224TIP3 H271778 4.962 5.663 1.752 0.3264 -0.4338 -0.8607 2225TIP3 OH271779 0.209 8.176 9.414 0.1124 -0.4278 -0.3375 2225TIP3 H171780 0.119 8.147 9.402 -0.2956 0.2025 0.9954 2225TIP3 H271781 0.212 8.262 9.372 -0.4829 0.4326 1.2901 2226TIP3 OH271782 0.633 8.000 4.319 0.2806 -0.1171 -0.5969 2226TIP3 H171783 0.543 7.969 4.326 0.8296 -1.5417 0.7565 2226TIP3 H271784 0.677 7.936 4.264 0.7223 -0.0567 -0.3218 2227TIP3 OH271785 7.107 7.763 1.608 0.1980 0.0903 0.1620 2227TIP3 H171786 7.018 7.744 1.578 -0.4315 -0.3136 2.1653 2227TIP3 H271787 7.163 7.705 1.556 -0.8614 -0.8680 0.0565 2228TIP3 OH271788 3.853 1.608 13.485 -0.1735 0.2123 -0.1133 2228TIP3 H171789 3.913 1.682 13.474 -0.3516 0.6233 1.3513 2228TIP3 H271790 3.785 1.622 13.420 -1.0622 2.2647 1.1744 2229TIP3 OH271791 10.213 4.529 3.682 0.5930 -0.1142 0.5937 2229TIP3 H171792 10.236 4.622 3.687 1.0076 -0.1192 -0.8333 2229TIP3 H271793 10.129 4.526 3.637 1.5613 -0.4904 -1.3313 2230TIP3 OH271794 5.030 9.417 0.275 -0.6905 0.0314 -0.2897 2230TIP3 H171795 5.011 9.509 0.254 -0.8229 -0.3994 -2.2268 2230TIP3 H271796 4.994 9.405 0.363 0.2584 2.1002 0.4613 2231TIP3 OH271797 5.603 6.794 1.415 0.0049 -0.1650 0.0013 2231TIP3 H171798 5.684 6.843 1.426 -0.8251 1.0189 1.0801 2231TIP3 H271799 5.535 6.852 1.449 -1.2650 -1.2524 -0.6003 2232TIP3 OH271800 4.438 5.734 10.357 0.7085 -0.3117 0.0164 2232TIP3 H171801 4.399 5.703 10.438 -1.3980 -0.3582 -0.9281 2232TIP3 H271802 4.467 5.655 10.312 1.2430 -0.3424 0.4088 2233TIP3 OH271803 11.057 5.004 12.842 0.6455 -0.3936 -0.5162 2233TIP3 H171804 11.073 5.075 12.904 1.8858 -0.5846 -0.5983 2233TIP3 H271805 11.013 5.047 12.768 0.3523 0.0685 -0.0802 2234TIP3 OH271806 2.362 9.497 4.810 0.0536 -0.0299 -0.2166 2234TIP3 H171807 2.451 9.477 4.779 0.3501 -0.3787 0.7965 2234TIP3 H271808 2.375 9.526 4.901 -0.6314 2.2301 -0.7623 2235TIP3 OH271809 0.793 1.504 3.956 0.2647 0.2235 -0.1814 2235TIP3 H171810 0.724 1.473 4.014 1.5201 -0.4307 1.0409 2235TIP3 H271811 0.762 1.588 3.924 -1.2365 -0.2168 0.0268 2236TIP3 OH271812 10.777 1.029 9.933 -0.4698 -0.3043 -0.3734 2236TIP3 H171813 10.765 0.994 10.021 -2.1476 0.4371 -0.2717 2236TIP3 H271814 10.714 0.981 9.879 0.5460 -0.7574 -1.1872 2237TIP3 OH271815 5.959 5.614 0.465 0.0568 0.1574 -0.1784 2237TIP3 H171816 5.928 5.704 0.456 -2.6963 -0.6566 0.1481 2237TIP3 H271817 6.020 5.617 0.539 -0.8541 1.5611 0.5612 2238TIP3 OH271818 11.772 4.956 2.865 -0.0784 -0.3071 -0.2350 2238TIP3 H171819 11.739 4.961 2.775 0.5548 0.6897 -0.4221 2238TIP3 H271820 11.786 5.047 2.891 -0.6221 -0.5714 1.0192 2239TIP3 OH271821 5.205 12.156 3.404 -0.1178 -0.4005 0.4584 2239TIP3 H171822 5.200 12.151 3.308 -1.0286 -3.3854 0.5599 2239TIP3 H271823 5.288 12.200 3.421 1.2327 -1.8653 -1.7734 2240TIP3 OH271824 0.804 3.842 12.816 -0.4300 0.9955 -0.5785 2240TIP3 H171825 0.712 3.865 12.803 -1.3586 -2.0050 -0.0864 2240TIP3 H271826 0.805 3.787 12.894 1.3681 -0.9816 -1.8506 2241TIP3 OH271827 9.041 8.881 9.609 0.7684 0.1079 -0.0824 2241TIP3 H171828 9.042 8.883 9.514 2.4009 0.5334 -0.0799 2241TIP3 H271829 9.090 8.803 9.633 3.0419 1.5636 0.3689 2242TIP3 OH271830 4.083 7.788 0.696 0.4441 0.1222 0.5036 2242TIP3 H171831 4.027 7.819 0.767 0.9885 0.8423 0.6342 2242TIP3 H271832 4.170 7.823 0.718 0.8358 -0.5629 0.0487 2243TIP3 OH271833 9.876 6.989 8.991 -0.5882 -0.1635 0.1734 2243TIP3 H171834 9.947 6.927 9.008 0.4591 0.5059 -1.4984 2243TIP3 H271835 9.841 6.962 8.906 -0.5348 1.1399 -0.2810 2244TIP3 OH271836 10.042 7.273 13.501 0.2549 0.0878 -0.7967 2244TIP3 H171837 9.979 7.284 13.572 0.8507 1.6703 -0.4578 2244TIP3 H271838 10.081 7.187 13.516 -0.5509 -0.1395 0.0379 2245TIP3 OH271839 7.685 10.709 10.767 0.3367 0.4923 -0.7387 2245TIP3 H171840 7.658 10.623 10.798 -1.0047 0.8433 -0.8815 2245TIP3 H271841 7.734 10.746 10.840 -0.4052 0.2036 -0.0761 2246TIP3 OH271842 9.977 9.781 0.331 -0.3912 -0.2726 -0.2987 2246TIP3 H171843 9.964 9.739 0.416 -0.4922 0.7171 0.1998 2246TIP3 H271844 10.020 9.715 0.278 0.7966 -0.5385 0.9141 2247TIP3 OH271845 8.661 5.440 4.155 -0.4299 -0.1736 -0.0020 2247TIP3 H171846 8.723 5.370 4.175 0.7445 0.3941 -1.4607 2247TIP3 H271847 8.662 5.497 4.233 0.2034 -0.6528 0.3444 2248TIP3 OH271848 8.984 3.965 1.499 0.2812 0.6676 -0.6599 2248TIP3 H171849 9.041 3.916 1.557 1.5383 2.2556 -0.4848 2248TIP3 H271850 8.965 4.047 1.546 -0.2935 1.1371 -1.6515 2249TIP3 OH271851 0.728 1.211 13.802 -0.4925 -0.5571 0.5076 2249TIP3 H171852 0.806 1.161 13.825 0.4921 0.4476 -0.5190 2249TIP3 H271853 0.704 1.257 13.883 -0.2688 -1.1650 0.9289 2250TIP3 OH271854 2.849 1.602 5.111 -0.1301 0.1274 0.2712 2250TIP3 H171855 2.926 1.557 5.146 0.8906 -0.1321 -2.0876 2250TIP3 H271856 2.864 1.694 5.129 0.0653 -0.0383 0.9928 2251TIP3 OH271857 2.288 6.895 11.302 0.0495 0.0213 -0.7193 2251TIP3 H171858 2.343 6.909 11.379 -0.1054 -0.0473 -0.5949 2251TIP3 H271859 2.246 6.979 11.287 -0.5034 -0.1683 -0.2694 2252TIP3 OH271860 8.771 5.775 10.924 0.2455 -0.0033 0.8255 2252TIP3 H171861 8.824 5.696 10.928 -0.8139 -0.6983 2.2863 2252TIP3 H271862 8.817 5.839 10.979 1.0533 0.3842 -0.2798 2253TIP3 OH271863 6.802 7.033 12.644 -0.3265 -0.4417 0.7077 2253TIP3 H171864 6.803 6.945 12.607 0.6401 -0.1266 -0.0468 2253TIP3 H271865 6.857 7.085 12.585 -1.5569 0.8727 0.6394 2254TIP3 OH271866 9.273 3.315 1.453 0.4624 0.0849 0.4329 2254TIP3 H171867 9.353 3.315 1.506 1.7012 1.5263 -1.3445 2254TIP3 H271868 9.267 3.226 1.419 0.3580 -0.4990 1.8738 2255TIP3 OH271869 5.760 7.569 1.490 0.5915 -0.4758 0.2879 2255TIP3 H171870 5.727 7.648 1.532 1.0581 -1.3824 2.5188 2255TIP3 H271871 5.693 7.547 1.424 0.2955 1.5353 -0.1459 2256TIP3 OH271872 6.486 0.237 13.687 -0.2711 -0.3649 -0.3366 2256TIP3 H171873 6.484 0.220 13.593 3.5238 -0.2798 -0.5917 2256TIP3 H271874 6.521 0.326 13.695 1.6227 -1.1517 1.0703 2257TIP3 OH271875 10.309 8.618 12.723 0.6086 -0.2054 0.0294 2257TIP3 H171876 10.323 8.608 12.629 0.8879 1.0647 -0.0842 2257TIP3 H271877 10.218 8.647 12.731 0.6992 0.0512 0.1244 2258TIP3 OH271878 6.268 0.263 12.639 -0.6635 0.3773 -0.3408 2258TIP3 H171879 6.186 0.220 12.664 0.8277 -2.3367 0.1753 2258TIP3 H271880 6.301 0.213 12.565 2.1333 -0.7813 1.5298 2259TIP3 OH271881 7.145 4.643 14.142 -0.0172 0.1407 -0.2705 2259TIP3 H171882 7.154 4.648 14.047 0.2356 2.0501 -0.1845 2259TIP3 H271883 7.233 4.657 14.176 -0.2851 0.6330 0.2495 2260TIP3 OH271884 1.462 7.818 10.750 0.1915 0.1093 -0.2912 2260TIP3 H171885 1.517 7.774 10.684 -0.5317 -0.7100 -0.3646 2260TIP3 H271886 1.500 7.906 10.758 1.8907 -0.6165 0.1072 2261TIP3 OH271887 4.754 4.586 9.926 -0.0207 -0.5771 -0.6020 2261TIP3 H171888 4.849 4.602 9.927 0.0878 -1.1875 0.7136 2261TIP3 H271889 4.738 4.544 9.842 0.3188 2.5576 -2.3919 2262TIP3 OH271890 3.648 1.546 9.858 0.0790 -0.0299 -0.0809 2262TIP3 H171891 3.647 1.470 9.800 -2.2791 -0.7867 0.8452 2262TIP3 H271892 3.602 1.614 9.809 -0.3640 -0.1194 0.2062 2263TIP3 OH271893 8.159 11.487 9.800 -0.2169 0.3252 -0.2679 2263TIP3 H171894 8.229 11.490 9.865 -0.6011 0.0038 0.1719 2263TIP3 H271895 8.081 11.464 9.851 -0.1317 -2.1516 -1.1619 2264TIP3 OH271896 1.530 8.618 13.438 -0.0376 -0.1485 -0.0090 2264TIP3 H171897 1.588 8.656 13.504 3.0748 -1.6420 -1.6848 2264TIP3 H271898 1.487 8.545 13.483 1.7379 -0.8976 0.5522 2265TIP3 OH271899 11.804 5.870 10.849 0.2235 -0.4555 -0.7778 2265TIP3 H171900 11.829 5.895 10.760 0.2873 -0.7271 -0.8365 2265TIP3 H271901 11.719 5.912 10.862 0.9248 0.9335 -0.3783 2266TIP3 OH271902 10.902 2.713 3.859 0.3934 -0.3380 -0.5272 2266TIP3 H171903 10.922 2.781 3.794 -0.0647 1.2927 0.9719 2266TIP3 H271904 10.932 2.749 3.942 -0.3630 -1.7616 0.4136 2267TIP3 OH271905 0.143 9.502 1.645 0.1489 -0.0518 0.4348 2267TIP3 H171906 0.206 9.573 1.653 -1.7709 1.7989 0.1678 2267TIP3 H271907 0.132 9.490 1.550 0.2683 -0.4983 0.4793 2268TIP3 OH271908 10.663 0.758 2.434 0.2886 -0.3737 0.6720 2268TIP3 H171909 10.670 0.663 2.423 2.8718 -0.1053 -0.8577 2268TIP3 H271910 10.753 0.790 2.423 -0.9345 2.5782 -2.6573 2269TIP3 OH271911 0.846 11.764 1.513 -0.0280 -0.4304 0.1035 2269TIP3 H171912 0.798 11.839 1.548 -3.4738 -2.5478 0.3409 2269TIP3 H271913 0.813 11.753 1.424 1.3871 -0.9447 -0.3944 2270TIP3 OH271914 7.152 10.226 1.205 0.8702 -0.3697 -0.0280 2270TIP3 H171915 7.240 10.233 1.243 0.1398 -1.7206 2.0614 2270TIP3 H271916 7.157 10.149 1.148 0.7255 -1.2220 1.0906 2271TIP3 OH271917 2.563 1.124 12.197 -0.2286 0.5154 -0.1127 2271TIP3 H171918 2.598 1.048 12.151 -1.9878 0.1192 -0.9065 2271TIP3 H271919 2.468 1.109 12.198 -0.6889 2.9785 -0.8229 2272TIP3 OH271920 8.691 3.946 13.937 -0.3382 0.2686 0.1090 2272TIP3 H171921 8.676 3.871 13.994 1.1919 0.4237 0.7869 2272TIP3 H271922 8.698 4.020 13.998 0.8027 0.5205 -0.3096 2273TIP3 OH271923 3.809 5.549 11.286 -0.3961 0.0186 0.0993 2273TIP3 H171924 3.885 5.527 11.339 -1.1883 1.3005 1.9084 2273TIP3 H271925 3.770 5.465 11.262 0.2229 -0.6143 1.2412 2274TIP3 OH271926 0.725 1.718 3.801 -0.4039 0.0601 0.0586 2274TIP3 H171927 0.685 1.760 3.725 -1.2869 0.4913 0.7466 2274TIP3 H271928 0.710 1.779 3.873 -1.0406 -1.0739 0.9188 2275TIP3 OH271929 9.915 0.729 1.664 -0.8607 0.1688 -0.4916 2275TIP3 H171930 9.852 0.789 1.703 -1.9206 0.1488 -2.0759 2275TIP3 H271931 9.889 0.642 1.695 -0.7365 0.2922 -0.0338 2276TIP3 OH271932 10.600 8.000 3.680 0.0113 -0.2117 -0.5216 2276TIP3 H171933 10.527 7.977 3.623 0.1019 0.8938 -1.1171 2276TIP3 H271934 10.635 7.915 3.709 -1.8342 -0.7653 0.2613 2277TIP3 OH271935 3.700 0.332 4.787 0.1202 -0.2082 0.6876 2277TIP3 H171936 3.728 0.411 4.832 0.4072 0.8207 -1.1947 2277TIP3 H271937 3.610 0.349 4.761 0.8888 0.5600 -1.7780 2278TIP3 OH271938 2.970 7.593 3.394 -0.6270 -0.1077 0.4493 2278TIP3 H171939 2.895 7.564 3.445 0.6310 -0.3767 2.2581 2278TIP3 H271940 2.969 7.689 3.403 -0.8620 -0.0980 0.3171 2279TIP3 OH271941 11.877 11.450 2.868 -0.2857 0.2313 0.0953 2279TIP3 H171942 11.869 11.499 2.950 0.0389 0.1891 0.1508 2279TIP3 H271943 11.922 11.369 2.893 -1.9688 -0.6993 0.2573 2280TIP3 OH271944 4.248 1.612 2.208 -0.2152 -0.1875 -0.2319 2280TIP3 H171945 4.309 1.544 2.178 0.2420 -0.2985 0.9084 2280TIP3 H271946 4.211 1.577 2.289 -0.6732 0.5290 -0.1241 2281TIP3 OH271947 2.701 2.475 13.667 0.5184 0.1126 0.2074 2281TIP3 H171948 2.678 2.395 13.715 -1.9863 0.1184 -0.8409 2281TIP3 H271949 2.746 2.529 13.731 -0.5004 -0.8976 1.8458 2282TIP3 OH271950 3.538 4.811 3.572 -0.1149 -0.2297 -0.3679 2282TIP3 H171951 3.444 4.794 3.575 -0.1214 -0.1918 -0.3526 2282TIP3 H271952 3.573 4.775 3.653 -0.2243 0.4129 -0.0315 2283TIP3 OH271953 7.528 4.443 8.824 0.5004 0.0700 0.3198 2283TIP3 H171954 7.533 4.527 8.780 -0.2034 -0.3325 -0.5550 2283TIP3 H271955 7.493 4.383 8.758 0.5044 -0.7966 1.0805 2284TIP3 OH271956 10.957 9.667 2.119 0.2068 0.2360 0.2388 2284TIP3 H171957 11.005 9.633 2.043 0.9523 0.2105 0.7096 2284TIP3 H271958 11.024 9.680 2.186 -0.3940 0.5694 0.7888 2285TIP3 OH271959 8.990 10.614 14.151 0.5805 -0.8817 0.0848 2285TIP3 H171960 8.988 10.693 14.204 0.3718 0.0907 -1.3321 2285TIP3 H271961 9.042 10.638 14.074 -2.3157 -0.9925 -2.0655 2286TIP3 OH271962 1.018 8.441 13.703 -0.2336 -0.3757 0.0988 2286TIP3 H171963 1.035 8.460 13.796 -0.3380 0.9111 -0.1373 2286TIP3 H271964 0.934 8.395 13.704 -1.7235 2.1846 0.4470 2287TIP3 OH271965 4.822 4.710 13.318 -0.5194 0.1362 -0.3216 2287TIP3 H171966 4.852 4.799 13.338 -1.3769 0.4033 -0.1741 2287TIP3 H271967 4.837 4.701 13.224 1.8855 -0.4894 0.0513 2288TIP3 OH271968 2.510 4.646 11.067 0.1238 -0.4540 -0.5871 2288TIP3 H171969 2.598 4.610 11.057 -0.0523 -0.7930 -0.9229 2288TIP3 H271970 2.470 4.593 11.136 0.0654 -0.5123 -0.6668 2289TIP3 OH271971 2.157 5.068 13.974 0.3222 -0.0554 0.0925 2289TIP3 H171972 2.130 5.001 14.037 -0.4478 1.2261 1.1928 2289TIP3 H271973 2.250 5.052 13.959 -0.1862 -2.3619 -0.9639 2290TIP3 OH271974 6.738 7.667 10.170 -0.0285 0.3171 0.5607 2290TIP3 H171975 6.829 7.697 10.166 0.1920 -0.3498 0.5649 2290TIP3 H271976 6.697 7.725 10.234 -0.0809 1.8273 -0.7803 2291TIP3 OH271977 3.518 10.003 2.100 -0.0353 0.0587 -0.9568 2291TIP3 H171978 3.538 10.048 2.182 0.9032 0.0788 -1.1822 2291TIP3 H271979 3.429 10.031 2.078 -0.2664 0.0996 0.0156 2292TIP3 OH271980 11.152 1.557 11.776 -0.3708 0.1675 -0.5597 2292TIP3 H171981 11.120 1.545 11.687 1.6111 0.0442 -1.3178 2292TIP3 H271982 11.248 1.555 11.767 -0.1045 1.3202 1.4092 2293TIP3 OH271983 8.569 10.019 4.954 0.3606 0.2964 0.2850 2293TIP3 H171984 8.588 9.927 4.934 -0.9600 0.6520 -3.2877 2293TIP3 H271985 8.474 10.024 4.954 0.3942 1.4633 1.8312 2294TIP3 OH271986 4.265 5.272 12.439 -0.4381 0.0347 -0.3293 2294TIP3 H171987 4.264 5.305 12.529 -1.8518 -0.9559 0.0472 2294TIP3 H271988 4.270 5.177 12.448 0.3357 -0.0350 -1.3264 2295TIP3 OH271989 3.169 8.847 13.417 0.2949 0.0481 0.2996 2295TIP3 H171990 3.119 8.793 13.356 0.3670 -0.3730 0.6040 2295TIP3 H271991 3.238 8.788 13.449 -0.0403 0.1023 1.1611 2296TIP3 OH271992 3.108 10.978 4.271 0.1191 0.0312 0.1634 2296TIP3 H171993 3.126 10.947 4.360 -0.3004 -2.3821 -0.5049 2296TIP3 H271994 3.195 10.991 4.232 0.3712 -1.5749 0.1209 2297TIP3 OH271995 9.774 6.527 13.369 -0.1561 -0.0993 -0.3464 2297TIP3 H171996 9.775 6.619 13.393 1.3784 -0.0133 -0.6154 2297TIP3 H271997 9.787 6.481 13.452 -0.5020 -0.0631 -0.2698 2298TIP3 OH271998 2.675 5.075 0.595 -0.0249 1.0612 0.2281 2298TIP3 H171999 2.722 5.116 0.522 -1.0779 -0.5637 -1.4392 2298TIP3 H272000 2.703 4.984 0.592 -2.1320 0.3704 0.0925 2299TIP3 OH272001 3.869 7.313 10.490 -0.0816 0.0159 0.7597 2299TIP3 H172002 3.807 7.242 10.479 -1.0454 1.1401 -2.0416 2299TIP3 H272003 3.828 7.372 10.553 -1.3819 0.1923 -0.2172 2300TIP3 OH272004 0.358 7.170 1.873 -0.0795 0.1609 -0.1051 2300TIP3 H172005 0.286 7.207 1.822 -1.3254 0.0527 1.4851 2300TIP3 H272006 0.329 7.080 1.892 1.0430 -0.2921 -0.4457 2301TIP3 OH272007 3.886 1.257 9.695 -0.5197 0.0564 0.5528 2301TIP3 H172008 3.802 1.212 9.682 -1.4495 1.3729 1.6205 2301TIP3 H272009 3.951 1.200 9.655 -2.0002 -0.7037 -0.8985 2302TIP3 OH272010 6.401 8.377 0.367 -0.2154 0.5657 0.3431 2302TIP3 H172011 6.373 8.337 0.285 -2.2396 -0.3706 1.4117 2302TIP3 H272012 6.358 8.463 0.368 -1.3018 0.0399 0.9728 2303TIP3 OH272013 7.597 10.468 10.907 -0.0759 0.2766 -0.4391 2303TIP3 H172014 7.507 10.482 10.878 0.1468 5.1866 0.3649 2303TIP3 H272015 7.591 10.457 11.002 0.1127 -2.4732 -0.6603 2304TIP3 OH272016 11.772 3.035 0.210 0.2529 -0.0475 -0.2708 2304TIP3 H172017 11.734 3.066 0.128 -0.1211 -2.5766 -1.1602 2304TIP3 H272018 11.699 2.990 0.254 1.2954 -1.9194 -0.3512 2305TIP3 OH272019 11.830 9.060 3.859 0.2553 -0.3592 -0.2207 2305TIP3 H172020 11.887 9.005 3.804 -0.3901 -1.1232 -0.1372 2305TIP3 H272021 11.854 9.150 3.835 -1.3710 -0.6059 -3.2694 2306TIP3 OH272022 4.782 10.302 11.966 0.3004 -0.1037 -0.5789 2306TIP3 H172023 4.711 10.291 12.029 -0.5920 -0.5428 -1.6305 2306TIP3 H272024 4.759 10.381 11.917 0.8580 0.1022 -0.5142 2307TIP3 OH272025 5.458 6.552 11.691 0.3977 -0.2651 -0.4923 2307TIP3 H172026 5.443 6.458 11.705 1.8011 -0.3665 0.5855 2307TIP3 H272027 5.394 6.595 11.748 -0.5722 -0.5338 -1.3429 2308TIP3 OH272028 9.652 6.844 9.629 0.4215 -0.0852 0.4337 2308TIP3 H172029 9.592 6.818 9.560 2.0864 -1.7778 -0.4535 2308TIP3 H272030 9.612 6.923 9.666 -2.0542 -0.8201 -0.4216 2309TIP3 OH272031 9.446 9.817 10.151 -0.2114 0.7269 0.1865 2309TIP3 H172032 9.449 9.816 10.246 0.6817 -1.0305 0.1735 2309TIP3 H272033 9.536 9.838 10.124 0.8969 -3.6254 -0.1919 2310TIP3 OH272034 4.353 4.436 12.674 0.2721 -0.0620 -0.0086 2310TIP3 H172035 4.419 4.373 12.645 1.0109 0.0259 1.3818 2310TIP3 H272036 4.289 4.384 12.723 -0.8958 -0.1935 -1.6121 2311TIP3 OH272037 2.588 8.184 4.354 0.3477 0.4966 0.3653 2311TIP3 H172038 2.657 8.148 4.298 0.5464 0.4553 0.6308 2311TIP3 H272039 2.632 8.252 4.405 -0.3468 2.2137 -1.2098 2312TIP3 OH272040 10.326 8.651 1.177 -0.0390 -0.2556 0.1022 2312TIP3 H172041 10.351 8.688 1.092 -0.8424 0.9732 0.3876 2312TIP3 H272042 10.342 8.721 1.240 0.9352 -1.2789 1.0614 2313TIP3 OH272043 10.674 5.450 0.170 0.2733 -0.3638 0.0385 2313TIP3 H172044 10.603 5.506 0.139 -0.4693 -0.8935 0.7388 2313TIP3 H272045 10.676 5.464 0.265 -0.0586 -1.6600 0.2556 2314TIP3 OH272046 5.899 8.088 4.487 -0.1657 -0.6385 -0.1053 2314TIP3 H172047 5.889 8.064 4.395 0.1410 0.9917 -0.5866 2314TIP3 H272048 5.859 8.174 4.495 2.3513 0.5809 0.6168 2315TIP3 OH272049 8.636 11.939 4.610 -0.6864 0.0554 -0.2165 2315TIP3 H172050 8.674 11.858 4.644 0.4468 1.1788 1.3761 2315TIP3 H272051 8.678 11.952 4.525 -0.2366 -0.6098 -0.0996 2316TIP3 OH272052 12.250 6.374 12.222 0.8178 -0.1328 0.4536 2316TIP3 H172053 12.208 6.292 12.196 0.4542 0.5728 -1.2863 2316TIP3 H272054 0.081 6.350 12.235 0.9711 -0.5950 -1.2955 2317TIP3 OH272055 0.331 2.803 2.410 -0.5845 0.0992 0.9310 2317TIP3 H172056 0.344 2.813 2.316 -0.2652 -0.0458 0.9576 2317TIP3 H272057 0.303 2.889 2.440 1.9490 0.9470 1.1295 2318TIP3 OH272058 4.795 6.403 1.765 -0.4853 0.0407 0.4045 2318TIP3 H172059 4.740 6.389 1.842 -1.4923 -1.3409 -0.5242 2318TIP3 H272060 4.749 6.468 1.713 0.5010 1.4402 1.2100 2319TIP3 OH272061 1.772 7.311 4.339 0.1307 0.2375 0.0552 2319TIP3 H172062 1.779 7.368 4.262 -1.2137 0.1528 -0.1580 2319TIP3 H272063 1.807 7.364 4.411 0.3840 0.7275 -0.4207 2320TIP3 OH272064 11.679 6.158 12.391 0.9919 0.1849 -0.6858 2320TIP3 H172065 11.728 6.228 12.348 1.4961 0.0771 -0.2929 2320TIP3 H272066 11.664 6.094 12.321 -0.9631 1.4205 -1.4895 2321TIP3 OH272067 4.060 11.846 1.962 -0.5786 0.1195 -0.5830 2321TIP3 H172068 3.996 11.904 2.003 -2.4351 -0.7009 -2.1656 2321TIP3 H272069 4.029 11.758 1.982 1.2249 -0.3503 0.3180 2322TIP3 OH272070 3.828 8.541 13.315 -0.7007 0.3389 -0.5475 2322TIP3 H172071 3.781 8.617 13.348 -0.7763 2.0596 -4.1514 2322TIP3 H272072 3.787 8.522 13.230 2.4015 -0.6775 -1.9640 2323TIP3 OH272073 10.917 11.845 11.259 0.4484 0.3650 0.4080 2323TIP3 H172074 10.912 11.885 11.173 1.9223 -0.1251 0.0633 2323TIP3 H272075 10.867 11.764 11.251 0.3128 0.4787 0.1032 2324TIP3 OH272076 0.878 6.360 12.875 0.1840 0.0914 0.0478 2324TIP3 H172077 0.813 6.358 12.804 0.3577 -2.3323 -0.1032 2324TIP3 H272078 0.962 6.364 12.830 0.3267 -2.1661 0.0395 2325TIP3 OH272079 4.796 2.267 4.623 0.2278 0.2456 0.2236 2325TIP3 H172080 4.731 2.313 4.571 -0.6452 1.0382 1.9451 2325TIP3 H272081 4.810 2.322 4.700 -1.2667 -2.4975 2.6980 2326TIP3 OH272082 5.975 6.982 3.737 0.1520 -0.2807 -0.5526 2326TIP3 H172083 6.069 6.999 3.725 -0.0458 1.2551 -0.0700 2326TIP3 H272084 5.933 7.030 3.666 -0.2324 -1.9883 -1.5336 2327TIP3 OH272085 2.854 0.797 5.400 -0.3959 0.1186 0.3990 2327TIP3 H172086 2.801 0.744 5.341 3.3376 -1.3775 -1.9400 2327TIP3 H272087 2.847 0.753 5.485 -1.7493 -0.7998 -0.1568 2328TIP3 OH272088 2.863 10.302 12.586 -0.5893 0.1625 -0.6234 2328TIP3 H172089 2.910 10.352 12.520 -0.0278 1.2568 0.5600 2328TIP3 H272090 2.783 10.352 12.602 0.6504 1.5917 1.6302 2329TIP3 OH272091 0.450 10.770 9.659 0.5366 0.4876 0.5751 2329TIP3 H172092 0.385 10.780 9.589 0.0032 -0.4861 0.9000 2329TIP3 H272093 0.423 10.832 9.726 0.0819 0.2684 0.6004 2330TIP3 OH272094 5.839 2.816 11.104 0.3366 -0.5358 -0.1670 2330TIP3 H172095 5.926 2.853 11.087 1.0167 -2.0670 -0.1082 2330TIP3 H272096 5.854 2.723 11.120 -1.1217 -0.5416 1.5274 2331TIP3 OH272097 1.258 0.458 3.374 -0.5543 0.2603 0.9639 2331TIP3 H172098 1.242 0.367 3.347 0.8707 0.1755 0.3177 2331TIP3 H272099 1.341 0.455 3.421 1.5659 1.7134 -2.3052 2332TIP3 OH272100 6.113 6.130 10.842 -0.2544 0.1695 0.1294 2332TIP3 H172101 6.074 6.045 10.825 0.2802 -0.4451 1.8470 2332TIP3 H272102 6.106 6.142 10.937 -1.1792 2.4746 -0.1508 2333TIP3 OH272103 5.365 11.030 10.718 -0.1551 0.0937 -0.3157 2333TIP3 H172104 5.368 10.934 10.718 1.0738 0.1048 -0.1938 2333TIP3 H272105 5.311 11.053 10.643 2.0456 -0.6879 -2.2784 2334TIP3 OH272106 5.740 8.902 2.105 0.2169 0.2533 -0.1144 2334TIP3 H172107 5.645 8.896 2.112 0.3161 -0.5745 0.6629 2334TIP3 H272108 5.767 8.952 2.182 0.5145 -0.6483 0.3779 2335TIP3 OH272109 0.682 8.216 6.216 0.1099 -0.3949 0.2042 2335TIP3 H172110 0.754 8.271 6.187 -0.8965 0.5582 -0.5513 2335TIP3 H272111 0.626 8.205 6.139 -1.2232 -0.0174 1.0669 2336TIP3 OH272112 6.039 6.724 0.350 0.0876 -0.5638 0.3872 2336TIP3 H172113 5.963 6.735 0.292 1.2751 0.0323 -1.1274 2336TIP3 H272114 6.007 6.750 0.437 -1.1307 0.8194 -0.4287 2337TIP3 OH272115 5.666 10.263 0.918 0.4333 0.5945 -0.0425 2337TIP3 H172116 5.634 10.349 0.947 -0.3677 0.4177 -0.3777 2337TIP3 H272117 5.657 10.264 0.823 0.2928 0.0996 -0.0417 2338TIP3 OH272118 0.188 1.659 4.706 0.4053 0.1491 0.6552 2338TIP3 H172119 0.164 1.648 4.798 -1.9801 -1.6453 -0.0717 2338TIP3 H272120 0.135 1.734 4.677 -0.5537 -0.6512 0.2680 2339TIP3 OH272121 4.160 5.750 0.849 0.0805 0.6856 0.2426 2339TIP3 H172122 4.149 5.845 0.847 2.0920 0.9574 -2.1801 2339TIP3 H272123 4.239 5.735 0.900 0.0807 0.3577 0.1530 2340TIP3 OH272124 4.818 11.497 2.278 0.1067 0.1706 -0.3311 2340TIP3 H172125 4.771 11.560 2.334 0.9349 0.6600 -0.1593 2340TIP3 H272126 4.771 11.415 2.289 -0.9037 0.7279 -0.4295 2341TIP3 OH272127 3.643 4.815 9.502 -0.2332 -0.1026 -0.4242 2341TIP3 H172128 3.554 4.817 9.467 -0.3190 0.5261 -0.1835 2341TIP3 H272129 3.632 4.800 9.595 0.0197 -2.3552 -0.7054 2342TIP3 OH272130 9.874 4.406 9.547 0.1523 0.6261 -0.2638 2342TIP3 H172131 9.905 4.340 9.485 -1.0848 0.2382 -0.5006 2342TIP3 H272132 9.884 4.364 9.633 -1.4534 -0.2693 -0.4679 2343TIP3 OH272133 11.180 3.240 10.700 -0.0519 0.4495 -0.0844 2343TIP3 H172134 11.168 3.260 10.793 -3.1464 1.2035 -0.5313 2343TIP3 H272135 11.206 3.323 10.660 -0.4108 0.5520 -0.1120 2344TIP3 OH272136 9.115 6.161 11.124 -0.8075 0.2098 -0.0750 2344TIP3 H172137 9.181 6.154 11.192 0.8519 0.0784 -1.6142 2344TIP3 H272138 9.078 6.249 11.135 -1.5194 -0.2711 1.7409 2345TIP3 OH272139 10.469 8.595 13.444 -0.1084 0.2469 -0.5801 2345TIP3 H172140 10.492 8.554 13.361 -0.5526 0.5818 -0.8701 2345TIP3 H272141 10.544 8.651 13.464 0.3121 -0.3651 -0.3941 2346TIP3 OH272142 1.768 10.895 2.735 0.7400 -0.1721 -0.2790 2346TIP3 H172143 1.738 10.918 2.647 -0.9138 1.9415 0.7305 2346TIP3 H272144 1.698 10.926 2.793 1.1885 -2.6143 1.7487 2347TIP3 OH272145 9.139 9.620 13.407 -0.1845 -0.7049 1.2464 2347TIP3 H172146 9.229 9.589 13.403 0.2334 0.5477 0.2505 2347TIP3 H272147 9.088 9.553 13.362 0.6045 -0.3052 -0.3043 2348TIP3 OH272148 4.168 1.260 0.792 0.0690 -0.0330 -0.0091 2348TIP3 H172149 4.171 1.174 0.833 4.3773 0.9787 2.4866 2348TIP3 H272150 4.121 1.315 0.856 -0.5050 -0.0409 -0.4204 2349TIP3 OH272151 3.388 4.442 0.065 0.0116 0.5834 0.2555 2349TIP3 H172152 3.346 4.356 0.067 0.0981 0.4913 -1.0525 2349TIP3 H272153 3.351 4.489 0.140 1.0380 -1.0765 1.8807 2350TIP3 OH272154 9.253 8.019 13.289 0.6748 -0.1693 -0.4764 2350TIP3 H172155 9.273 8.062 13.205 1.7840 0.1784 -0.0416 2350TIP3 H272156 9.328 7.964 13.307 -0.3283 -1.6149 -0.5465 2351TIP3 OH272157 7.031 3.096 2.059 -0.1049 -0.2949 -0.0085 2351TIP3 H172158 7.078 3.165 2.106 -0.7145 0.0302 0.1339 2351TIP3 H272159 6.958 3.141 2.016 -0.7169 -0.8999 0.3793 2352TIP3 OH272160 12.215 1.461 3.622 0.3527 0.7202 0.5166 2352TIP3 H172161 12.139 1.475 3.679 0.7743 2.0299 0.7965 2352TIP3 H272162 12.217 1.366 3.607 -2.0625 0.7526 -0.4980 2353TIP3 OH272163 0.727 7.840 0.289 -0.4094 0.6435 0.0717 2353TIP3 H172164 0.774 7.898 0.228 1.0859 -0.1583 0.4383 2353TIP3 H272165 0.715 7.759 0.240 -0.5399 0.5024 0.3385 2354TIP3 OH272166 9.284 3.861 12.808 -0.2197 0.2261 0.1541 2354TIP3 H172167 9.236 3.933 12.768 -0.3698 0.3262 0.5138 2354TIP3 H272168 9.275 3.875 12.902 -1.7945 -1.2405 0.2810 2355TIP3 OH272169 4.220 6.021 2.211 -0.0845 -0.2680 0.3817 2355TIP3 H172170 4.223 5.954 2.142 0.1176 1.8444 -1.7872 2355TIP3 H272171 4.274 5.985 2.282 0.0380 -2.3529 -0.6785 2356TIP3 OH272172 3.721 12.203 3.733 0.4730 0.1121 0.0531 2356TIP3 H172173 3.772 0.020 3.709 -0.0249 -0.3579 -2.9193 2356TIP3 H272174 3.641 12.211 3.681 0.0074 -1.9247 0.4016 2357TIP3 OH272175 0.909 10.176 11.349 0.0029 -0.0640 -0.1858 2357TIP3 H172176 0.920 10.211 11.438 1.8333 2.1148 -1.1726 2357TIP3 H272177 0.816 10.152 11.344 0.0933 -1.4753 2.6699 2358TIP3 OH272178 8.901 9.643 1.128 -0.5490 -0.1977 0.2486 2358TIP3 H172179 8.974 9.671 1.073 -1.9479 0.2943 -1.4527 2358TIP3 H272180 8.853 9.723 1.147 -1.4070 -0.6727 0.1534 2359TIP3 OH272181 6.722 6.939 11.959 0.2125 -0.9218 -0.0916 2359TIP3 H172182 6.744 6.855 11.999 1.9427 0.4056 2.0379 2359TIP3 H272183 6.793 6.997 11.988 -1.7305 1.6375 -0.1450 2360TIP3 OH272184 8.472 5.531 12.577 0.0426 0.3801 0.1709 2360TIP3 H172185 8.425 5.587 12.640 -1.2794 -0.3744 -0.0937 2360TIP3 H272186 8.420 5.451 12.575 0.7340 -0.0522 -1.0111 2361TIP3 OH272187 0.254 9.268 11.400 -0.0844 -0.0789 0.3552 2361TIP3 H172188 0.213 9.351 11.375 0.1511 -0.4152 -1.2661 2361TIP3 H272189 0.346 9.277 11.373 -0.0993 -0.9318 -0.0220 2362TIP3 OH272190 1.143 6.269 0.006 0.1853 1.0350 0.1356 2362TIP3 H172191 1.110 6.199 14.184 -1.2353 0.2461 1.8801 2362TIP3 H272192 1.239 6.264 14.231 0.0759 -0.6166 -0.3419 2363TIP3 OH272193 4.885 5.658 12.043 0.1748 -0.8211 0.6535 2363TIP3 H172194 4.934 5.581 12.072 1.0855 -0.0656 1.2019 2363TIP3 H272195 4.798 5.625 12.020 1.5008 -2.5827 -2.3957 2364TIP3 OH272196 9.999 2.738 0.240 -0.2805 -0.8263 -0.7089 2364TIP3 H172197 9.906 2.718 0.251 0.0157 -2.0226 -0.2583 2364TIP3 H272198 10.044 2.666 0.284 0.8461 0.4572 0.3007 2365TIP3 OH272199 6.553 1.177 10.774 0.3049 0.0156 -0.0524 2365TIP3 H172200 6.539 1.097 10.724 -0.3240 -0.0070 0.1510 2365TIP3 H272201 6.566 1.245 10.708 -1.6038 0.1868 -0.2902 2366TIP3 OH272202 6.622 0.977 0.836 -0.5779 -0.0162 0.3440 2366TIP3 H172203 6.708 0.961 0.875 0.1227 0.9596 -0.7708 2366TIP3 H272204 6.560 0.950 0.904 0.6033 -0.2150 1.3725 2367TIP3 OH272205 3.387 8.288 2.262 0.0220 -0.1414 -0.2298 2367TIP3 H172206 3.405 8.265 2.171 -1.1534 -0.6341 -0.3565 2367TIP3 H272207 3.347 8.375 2.258 1.0181 0.3379 -0.0717 2368TIP3 OH272208 5.376 10.051 13.788 -0.4813 0.6542 0.1482 2368TIP3 H172209 5.462 10.047 13.829 -0.6612 -1.3873 0.4101 2368TIP3 H272210 5.366 9.967 13.744 -2.2988 0.8991 0.0106 2369TIP3 OH272211 8.452 9.200 12.563 0.2243 -0.1478 0.1923 2369TIP3 H172212 8.453 9.219 12.469 -0.6009 2.1669 0.5677 2369TIP3 H272213 8.520 9.135 12.575 3.2295 2.4085 -1.5064 2370TIP3 OH272214 1.854 1.731 3.999 -0.0144 0.6254 0.1646 2370TIP3 H172215 1.790 1.794 4.033 -0.5474 -0.2135 0.7420 2370TIP3 H272216 1.896 1.694 4.077 -2.3631 -2.5023 0.1473 2371TIP3 OH272217 2.647 3.608 0.967 -0.4047 -0.4076 -0.1916 2371TIP3 H172218 2.604 3.658 0.897 1.5375 0.9630 -0.4620 2371TIP3 H272219 2.682 3.531 0.922 -1.3735 -0.8620 -0.2074 2372TIP3 OH272220 3.729 7.186 0.046 -0.2601 -0.5876 -0.0598 2372TIP3 H172221 3.716 7.122 0.115 0.1508 -2.0275 -1.2642 2372TIP3 H272222 3.821 7.177 0.021 -0.2325 0.3599 -0.3616 2373TIP3 OH272223 11.693 11.847 2.741 -0.6997 -0.0487 0.2187 2373TIP3 H172224 11.636 11.771 2.730 -0.8393 0.0324 0.3717 2373TIP3 H272225 11.750 11.825 2.814 -1.9524 0.7083 1.4828 2374TIP3 OH272226 8.521 8.340 3.719 0.0187 0.4184 -0.1622 2374TIP3 H172227 8.536 8.328 3.626 -1.0916 -0.7726 -0.2085 2374TIP3 H272228 8.464 8.416 3.726 0.9492 1.1501 -0.3695 2375TIP3 OH272229 8.502 4.928 1.772 0.0719 0.2103 -0.4553 2375TIP3 H172230 8.506 5.014 1.728 -1.5694 0.0637 -0.9682 2375TIP3 H272231 8.592 4.912 1.801 0.9918 0.8945 -2.6890 2376TIP3 OH272232 4.785 5.012 0.634 -0.1919 0.5248 0.1664 2376TIP3 H172233 4.836 5.057 0.567 -3.0720 0.9959 -1.8980 2376TIP3 H272234 4.749 5.082 0.688 0.5347 0.2472 1.0426 2377TIP3 OH272235 5.262 9.917 4.914 0.3552 -0.0884 0.0282 2377TIP3 H172236 5.331 9.863 4.875 0.1288 0.8635 -1.7813 2377TIP3 H272237 5.291 10.007 4.899 -0.4323 0.3280 0.8733 2378TIP3 OH272238 5.657 10.008 14.217 -0.1324 0.1849 -0.0108 2378TIP3 H172239 5.748 9.986 0.003 0.0030 1.2562 0.6723 2378TIP3 H272240 5.605 9.948 0.037 0.2189 1.3334 1.7184 2379TIP3 OH272241 1.030 0.088 0.030 0.1579 0.3488 0.5319 2379TIP3 H172242 0.976 0.087 14.185 -2.0408 -2.0063 1.9377 2379TIP3 H272243 1.082 0.168 0.022 -1.1357 1.0233 -2.4954 2380TIP3 OH272244 6.714 11.461 4.425 -0.1533 0.5033 0.0672 2380TIP3 H172245 6.743 11.518 4.495 -0.5293 0.3512 0.3538 2380TIP3 H272246 6.787 11.458 4.364 0.7863 -0.5636 1.1931 2381TIP3 OH272247 9.639 8.652 9.253 0.0864 -0.3899 -0.1484 2381TIP3 H172248 9.604 8.741 9.256 -1.2011 -0.8099 -1.5471 2381TIP3 H272249 9.562 8.595 9.264 0.8228 -1.3452 0.2281 2382TIP3 OH272250 10.062 7.873 2.527 0.3298 -0.2671 -0.5891 2382TIP3 H172251 10.132 7.906 2.470 0.5854 0.9598 0.4069 2382TIP3 H272252 10.015 7.951 2.555 0.0832 -0.8678 0.7287 2383TIP3 OH272253 10.527 2.351 13.488 0.6039 0.0429 -0.1517 2383TIP3 H172254 10.454 2.295 13.463 -0.3036 0.4863 1.3969 2383TIP3 H272255 10.549 2.324 13.578 -0.7970 3.0026 1.2314 2384TIP3 OH272256 5.152 8.965 4.035 0.4877 -0.3701 -0.6540 2384TIP3 H172257 5.166 9.058 4.048 0.1628 -0.2013 -1.4660 2384TIP3 H272258 5.135 8.930 4.123 0.6293 0.3260 -0.3486 2385TIP3 OH272259 11.540 7.172 4.701 -0.4529 0.5461 -0.0161 2385TIP3 H172260 11.513 7.090 4.661 -0.9297 1.1326 -0.9526 2385TIP3 H272261 11.459 7.223 4.708 -0.0227 1.3014 -0.3690 2386TIP3 OH272262 9.790 9.702 0.950 -0.1311 -0.3510 0.0127 2386TIP3 H172263 9.868 9.658 0.917 1.3135 -0.0556 2.7380 2386TIP3 H272264 9.800 9.793 0.922 1.0211 -0.1156 1.0996 2387TIP3 OH272265 6.383 6.488 9.427 0.2753 -0.2744 -0.7689 2387TIP3 H172266 6.367 6.576 9.393 -0.5358 0.0440 0.3761 2387TIP3 H272267 6.306 6.468 9.480 1.4305 -0.7837 0.7900 2388TIP3 OH272268 4.141 9.792 12.184 0.0837 -0.1917 -0.6712 2388TIP3 H172269 4.152 9.760 12.094 -0.1046 -0.8707 -0.4540 2388TIP3 H272270 4.174 9.883 12.181 -0.1695 -0.1217 -1.4811 2389TIP3 OH272271 4.347 7.867 0.044 0.2811 -0.5647 -0.4569 2389TIP3 H172272 4.394 7.872 14.194 -0.1265 1.3480 -0.6273 2389TIP3 H272273 4.383 7.940 0.095 -0.7704 -0.5835 0.3269 2390TIP3 OH272274 10.024 3.589 2.848 -0.0511 -0.0113 -0.1568 2390TIP3 H172275 10.111 3.608 2.812 -0.5386 1.9013 -0.4157 2390TIP3 H272276 9.968 3.576 2.772 -0.1505 -0.5651 0.0030 2391TIP3 OH272277 2.016 3.699 4.607 0.2052 -0.7885 0.1765 2391TIP3 H172278 2.078 3.665 4.541 -0.2169 -0.8301 -0.2019 2391TIP3 H272279 2.062 3.774 4.646 -0.1777 0.2956 -1.3333 2392TIP3 OH272280 0.314 12.022 4.575 -0.2841 0.1393 0.0813 2392TIP3 H172281 0.263 12.103 4.588 1.1869 0.8358 1.9537 2392TIP3 H272282 0.396 12.051 4.536 0.1524 -0.4622 0.5243 2393TIP3 OH272283 4.910 3.537 1.627 0.2653 -0.2195 0.0874 2393TIP3 H172284 4.843 3.496 1.681 0.7975 0.0624 0.9916 2393TIP3 H272285 4.929 3.472 1.559 -0.9872 -0.2542 -0.2562 2394TIP3 OH272286 3.190 6.307 12.036 0.1289 0.1419 -0.1117 2394TIP3 H172287 3.120 6.372 12.029 -0.2432 -0.3045 -0.5647 2394TIP3 H272288 3.246 6.325 11.961 0.3129 0.2703 0.0541 2395TIP3 OH272289 11.266 11.464 11.752 -0.1642 -0.3516 0.0826 2395TIP3 H172290 11.243 11.554 11.730 -0.2510 -0.2609 0.5374 2395TIP3 H272291 11.300 11.427 11.671 0.1010 0.1618 -0.0418 2396TIP3 OH272292 11.618 6.038 3.610 -0.1147 -0.2272 0.0304 2396TIP3 H172293 11.635 6.127 3.639 1.1666 -0.5686 0.3765 2396TIP3 H272294 11.589 6.047 3.519 0.0037 0.5318 0.0642 2397TIP3 OH272295 1.733 6.049 12.829 -0.5479 -0.1151 -0.1233 2397TIP3 H172296 1.712 5.979 12.891 1.0105 -0.2441 0.3020 2397TIP3 H272297 1.798 6.102 12.875 0.4452 -0.0521 -1.5540 2398TIP3 OH272298 4.230 5.115 13.185 -0.1401 -0.4564 -0.1417 2398TIP3 H172299 4.159 5.128 13.249 1.3061 -1.0099 1.6869 2398TIP3 H272300 4.249 5.202 13.152 -1.6304 -0.2925 -0.6692 2399TIP3 OH272301 9.479 3.731 12.670 0.0869 1.2633 0.7828 2399TIP3 H172302 9.489 3.786 12.593 -1.2859 0.7804 0.2206 2399TIP3 H272303 9.407 3.772 12.719 0.7074 1.3633 1.6268 2400TIP3 OH272304 11.314 4.325 11.877 -0.1240 -0.1984 0.5405 2400TIP3 H172305 11.371 4.370 11.940 -0.2996 1.0202 -0.1221 2400TIP3 H272306 11.237 4.299 11.928 0.9591 -1.7880 1.4224 2401TIP3 OH272307 6.273 5.143 2.939 0.3749 -0.1012 0.0824 2401TIP3 H172308 6.267 5.214 3.003 1.5449 -0.5469 0.7122 2401TIP3 H272309 6.343 5.170 2.880 1.4538 -1.1123 0.8581 2402TIP3 OH272310 8.901 2.454 11.735 -0.0034 0.1233 0.3569 2402TIP3 H172311 8.879 2.376 11.685 2.4316 -0.2695 -0.1933 2402TIP3 H272312 8.969 2.426 11.796 0.2762 1.6195 0.7733 2403TIP3 OH272313 11.383 4.866 3.683 -0.5357 0.3743 -0.2924 2403TIP3 H172314 11.391 4.874 3.588 -0.6531 1.3149 -0.2315 2403TIP3 H272315 11.295 4.899 3.702 -1.4190 -1.9159 -0.0798 2404TIP3 OH272316 7.625 11.017 4.281 0.1103 -0.1064 -0.5757 2404TIP3 H172317 7.555 11.052 4.226 -1.4304 0.3580 1.5504 2404TIP3 H272318 7.585 11.005 4.367 2.9715 1.5731 1.1791 2405TIP3 OH272319 3.125 10.052 0.460 -0.3428 0.3569 -0.2438 2405TIP3 H172320 3.094 10.096 0.539 0.3547 -1.5441 1.1704 2405TIP3 H272321 3.186 9.985 0.492 -0.3760 -0.7724 -2.3494 2406TIP3 OH272322 0.457 6.844 13.229 -0.1216 0.2044 -0.3577 2406TIP3 H172323 0.379 6.884 13.267 0.2059 -0.5539 1.1665 2406TIP3 H272324 0.441 6.750 13.234 0.8810 0.0353 -0.0077 2407TIP3 OH272325 11.332 3.968 12.014 0.1362 0.1441 0.1221 2407TIP3 H172326 11.263 4.025 12.049 -0.6171 -1.5339 1.5464 2407TIP3 H272327 11.387 4.026 11.962 -2.4873 1.5570 -1.3396 2408TIP3 OH272328 2.645 1.982 1.810 -0.3051 -0.1110 0.3576 2408TIP3 H172329 2.658 2.042 1.736 -0.8390 1.7808 1.6942 2408TIP3 H272330 2.585 2.030 1.868 -0.7669 -1.9946 1.5037 2409TIP3 OH272331 8.026 11.132 0.925 0.4852 0.4145 0.6593 2409TIP3 H172332 8.084 11.086 0.986 -0.1166 0.4316 1.2649 2409TIP3 H272333 8.082 11.197 0.883 1.2155 -0.4715 0.2174 2410TIP3 OH272334 2.615 7.982 10.249 -0.0652 -0.5848 0.2498 2410TIP3 H172335 2.549 7.932 10.201 -1.2486 0.6997 0.4772 2410TIP3 H272336 2.565 8.040 10.306 1.1706 1.6049 -0.7517 2411TIP3 OH272337 1.274 9.305 12.493 -0.1327 -0.7999 -0.3036 2411TIP3 H172338 1.217 9.234 12.523 -0.1508 -0.7428 -0.2037 2411TIP3 H272339 1.301 9.278 12.405 -1.5797 -0.1064 -1.0022 2412TIP3 OH272340 11.280 8.578 0.705 0.3182 0.1898 0.4107 2412TIP3 H172341 11.294 8.577 0.610 -1.1618 3.0285 0.0420 2412TIP3 H272342 11.194 8.537 0.716 1.5389 -2.4266 0.8877 2413TIP3 OH272343 2.411 10.487 9.991 0.0956 0.2660 0.3071 2413TIP3 H172344 2.423 10.551 10.062 -0.4943 0.5268 0.1814 2413TIP3 H272345 2.422 10.538 9.911 -1.3814 0.4350 0.1949 2414TIP3 OH272346 7.803 6.446 6.637 -0.1751 0.5929 -0.4832 2414TIP3 H172347 7.797 6.397 6.719 1.7237 1.1905 0.0760 2414TIP3 H272348 7.871 6.401 6.587 -0.2377 1.1241 -1.0604 2415TIP3 OH272349 10.401 10.583 0.618 0.1537 0.4102 -0.1372 2415TIP3 H172350 10.423 10.527 0.693 1.0549 0.3261 -0.4523 2415TIP3 H272351 10.426 10.671 0.645 -0.0854 0.4758 -0.1197 2416TIP3 OH272352 2.994 0.539 3.022 0.3664 0.4313 0.1392 2416TIP3 H172353 3.009 0.481 2.948 -0.9518 -0.2642 0.3767 2416TIP3 H272354 3.031 0.623 2.995 1.2322 -0.2019 -0.6924 2417TIP3 OH272355 3.789 8.612 1.973 -0.7071 -0.0882 -0.1442 2417TIP3 H172356 3.710 8.576 2.014 0.2253 -1.6850 0.3034 2417TIP3 H272357 3.795 8.701 2.008 -1.0716 -0.7146 1.6120 2418TIP3 OH272358 0.289 6.371 2.386 0.3262 0.2650 0.1146 2418TIP3 H172359 0.206 6.357 2.339 0.5484 -0.1861 -0.1560 2418TIP3 H272360 0.352 6.316 2.340 0.5696 -0.1283 0.8922 2419TIP3 OH272361 4.555 6.509 1.616 -0.0058 0.1082 0.1524 2419TIP3 H172362 4.540 6.602 1.635 -1.4721 -0.4074 1.7423 2419TIP3 H272363 4.479 6.464 1.653 0.9578 -1.7964 -0.0585 2420TIP3 OH272364 10.410 9.587 0.176 -0.4095 0.1662 -0.2556 2420TIP3 H172365 10.406 9.532 0.254 -0.1060 -0.4693 -0.6755 2420TIP3 H272366 10.445 9.670 0.206 1.5054 -0.6818 -0.0323 2421TIP3 OH272367 0.634 3.525 9.508 -0.0530 -0.3884 0.2175 2421TIP3 H172368 0.707 3.468 9.482 -0.4046 -1.0537 0.6416 2421TIP3 H272369 0.672 3.612 9.516 0.3288 -0.4015 -1.2639 2422TIP3 OH272370 10.649 2.640 5.202 0.1011 0.1339 -0.0199 2422TIP3 H172371 10.600 2.563 5.230 1.5384 -0.3594 1.2565 2422TIP3 H272372 10.637 2.703 5.273 -0.6535 0.9350 -0.8304 2423TIP3 OH272373 10.101 3.700 12.266 -0.4477 0.2816 0.4662 2423TIP3 H172374 10.037 3.666 12.203 -0.9505 0.7554 0.7083 2423TIP3 H272375 10.181 3.650 12.248 -1.4578 -1.8484 1.5682 2424TIP3 OH272376 3.002 2.047 1.491 -0.3599 -0.3231 -0.3419 2424TIP3 H172377 2.981 1.959 1.525 -0.3268 1.3162 4.8495 2424TIP3 H272378 3.097 2.055 1.501 -0.4121 0.4290 -0.4068 2425TIP3 OH272379 3.048 3.206 4.296 0.1636 -0.2012 -0.4140 2425TIP3 H172380 3.077 3.229 4.384 -0.1135 -0.3574 -0.2794 2425TIP3 H272381 2.959 3.172 4.308 -0.5485 1.3370 -0.9394 2426TIP3 OH272382 9.513 7.138 4.352 0.6621 -0.3621 -0.1445 2426TIP3 H172383 9.521 7.233 4.345 -3.1455 0.2095 1.0109 2426TIP3 H272384 9.480 7.111 4.266 1.4426 -0.6415 -0.3680 2427TIP3 OH272385 3.793 10.617 9.732 0.1654 0.2874 0.8326 2427TIP3 H172386 3.865 10.554 9.732 1.1321 1.1533 -2.8391 2427TIP3 H272387 3.714 10.563 9.741 1.1053 -1.0282 1.4745 2428TIP3 OH272388 7.205 3.842 2.934 0.5098 -0.4176 -0.2703 2428TIP3 H172389 7.240 3.789 3.006 -0.9128 0.3930 1.0710 2428TIP3 H272390 7.123 3.877 2.968 -0.2661 -0.0906 -2.3520 2429TIP3 OH272391 7.618 3.646 2.482 0.8175 0.0856 -0.6350 2429TIP3 H172392 7.559 3.587 2.435 0.9741 -0.0115 -0.7097 2429TIP3 H272393 7.607 3.731 2.438 1.5704 -0.1894 -1.3815 2430TIP3 OH272394 6.574 2.887 13.343 0.3198 0.0304 0.4635 2430TIP3 H172395 6.570 2.896 13.247 -1.5051 -0.4448 0.4432 2430TIP3 H272396 6.487 2.914 13.372 -0.1791 -2.6245 1.7117 2431TIP3 OH272397 0.620 2.120 3.776 -0.1454 0.3096 -0.3979 2431TIP3 H172398 0.558 2.086 3.712 -0.3420 0.9067 -0.5363 2431TIP3 H272399 0.638 2.047 3.834 -1.5823 0.3453 0.1126 2432TIP3 OH272400 11.692 6.359 2.768 0.2395 -0.0709 0.3422 2432TIP3 H172401 11.753 6.297 2.727 0.0303 -0.3085 0.3860 2432TIP3 H272402 11.646 6.399 2.695 0.7787 0.4592 0.2834 2433TIP3 OH272403 0.970 0.150 11.039 0.4217 -0.3879 0.4333 2433TIP3 H172404 0.992 0.059 11.059 0.9693 -0.1272 1.0427 2433TIP3 H272405 1.047 0.184 10.992 0.9911 0.2715 1.7920 2434TIP3 OH272406 3.516 0.584 12.421 0.7803 -0.4162 -0.5217 2434TIP3 H172407 3.502 0.629 12.338 0.7602 -1.3314 -1.0349 2434TIP3 H272408 3.546 0.652 12.481 -0.4504 0.5030 -0.9168 2435TIP3 OH272409 6.204 11.599 2.191 0.3645 -0.4652 -0.3187 2435TIP3 H172410 6.136 11.580 2.256 -0.5978 1.1927 -0.7829 2435TIP3 H272411 6.171 11.559 2.110 0.7481 -1.0767 -0.1770 2436TIP3 OH272412 8.112 1.092 2.766 -0.2800 0.1532 -0.1418 2436TIP3 H172413 8.151 1.139 2.692 0.7720 -0.1128 0.2207 2436TIP3 H272414 8.024 1.127 2.773 0.2999 1.7052 -0.1968 2437TIP3 OH272415 7.044 3.187 0.286 0.3602 0.1273 0.0058 2437TIP3 H172416 7.064 3.222 0.373 -0.9504 1.5867 -0.2429 2437TIP3 H272417 7.027 3.094 0.301 3.2632 -0.3808 0.7841 2438TIP3 OH272418 10.102 9.645 0.134 0.2873 -0.2161 -0.3497 2438TIP3 H172419 10.191 9.672 0.156 0.4764 -1.9292 1.2765 2438TIP3 H272420 10.111 9.595 0.053 0.9328 -0.9659 0.1684 2439TIP3 OH272421 6.247 10.256 5.809 0.5186 0.5423 -0.1807 2439TIP3 H172422 6.325 10.295 5.769 1.7199 1.3004 2.6567 2439TIP3 H272423 6.182 10.326 5.807 0.1348 0.1824 -1.7861 2440TIP3 OH272424 0.169 6.787 8.913 0.2418 0.0938 0.0815 2440TIP3 H172425 0.222 6.795 8.833 -1.1800 -0.7110 -0.9861 2440TIP3 H272426 0.107 6.717 8.893 1.4494 -1.9351 2.8253 2441TIP3 OH272427 4.595 5.211 3.329 0.0893 0.6940 -0.2482 2441TIP3 H172428 4.541 5.208 3.250 0.9717 -1.8454 -0.8766 2441TIP3 H272429 4.536 5.185 3.400 -0.5355 2.3078 -0.1360 2442TIP3 OH272430 10.914 5.079 13.369 0.1138 0.3219 -0.2202 2442TIP3 H172431 10.961 5.114 13.294 -0.4821 0.7337 -0.4072 2442TIP3 H272432 10.978 5.023 13.413 0.5349 0.2552 -0.9031 2443TIP3 OH272433 3.361 3.407 4.315 0.6053 -0.3100 0.6672 2443TIP3 H172434 3.341 3.313 4.312 -1.4086 0.0955 0.0123 2443TIP3 H272435 3.441 3.416 4.264 0.4497 -1.5782 0.1586 2444TIP3 OH272436 7.570 7.917 10.792 -0.0748 0.5716 -0.0105 2444TIP3 H172437 7.644 7.908 10.851 -1.2529 -0.5139 1.3749 2444TIP3 H272438 7.607 7.956 10.713 2.1172 -0.6757 0.3235 2445TIP3 OH272439 11.607 8.159 10.079 0.3834 0.5171 -0.0682 2445TIP3 H172440 11.533 8.185 10.023 1.0202 0.5648 -0.9053 2445TIP3 H272441 11.591 8.067 10.099 0.0277 0.5606 -0.1451 2446TIP3 OH272442 10.084 6.433 9.943 0.3195 -0.0667 -0.4947 2446TIP3 H172443 10.173 6.414 9.912 0.6019 0.2534 0.0940 2446TIP3 H272444 10.076 6.381 10.023 -0.0006 -0.0505 -0.5175 2447TIP3 OH272445 5.606 0.195 1.176 -0.0596 -0.2985 -0.5576 2447TIP3 H172446 5.554 0.129 1.130 -1.0477 0.4561 -0.5466 2447TIP3 H272447 5.557 0.213 1.256 1.1065 -0.8220 0.3142 2448TIP3 OH272448 11.871 4.205 11.947 -0.4098 -0.0296 -0.0885 2448TIP3 H172449 11.941 4.141 11.958 1.3475 1.7076 -0.6342 2448TIP3 H272450 11.790 4.154 11.956 0.8976 -2.1997 0.0083 2449TIP3 OH272451 11.185 8.001 5.014 0.5262 0.2376 0.2503 2449TIP3 H172452 11.170 8.037 5.101 0.5521 0.9297 -0.0257 2449TIP3 H272453 11.098 7.995 4.975 0.4925 -0.2771 0.3989 2450TIP3 OH272454 10.289 10.684 1.674 -0.1710 -0.2007 0.5998 2450TIP3 H172455 10.329 10.769 1.691 0.8492 0.0584 -2.5044 2450TIP3 H272456 10.363 10.624 1.661 -0.8123 -0.8217 -0.3640 2451TIP3 OH272457 3.676 9.440 3.197 -0.3497 -0.0485 0.0782 2451TIP3 H172458 3.678 9.534 3.179 -0.4053 0.0791 0.7207 2451TIP3 H272459 3.768 9.416 3.209 -0.4257 0.1540 1.0751 2452TIP3 OH272460 6.341 4.452 10.107 0.3233 0.2059 0.0301 2452TIP3 H172461 6.416 4.490 10.153 -0.8438 0.2740 2.0129 2452TIP3 H272462 6.355 4.357 10.112 1.1344 0.2478 -1.1793 2453TIP3 OH272463 3.612 8.159 0.851 0.8036 -0.0625 -0.3463 2453TIP3 H172464 3.602 8.246 0.811 0.4490 0.1360 0.1610 2453TIP3 H272465 3.623 8.177 0.945 -0.3911 -0.6222 -0.0895 2454TIP3 OH272466 3.724 0.510 1.945 -0.2702 1.0059 -0.2764 2454TIP3 H172467 3.655 0.502 1.879 -0.2276 0.3894 -0.2499 2454TIP3 H272468 3.703 0.591 1.992 -0.1543 1.6014 -1.2124 2455TIP3 OH272469 6.359 10.448 2.744 0.3267 0.0260 -0.1140 2455TIP3 H172470 6.265 10.429 2.744 0.1820 0.6843 0.7703 2455TIP3 H272471 6.398 10.372 2.787 0.1757 -0.1323 -0.2528 2456TIP3 OH272472 10.220 5.335 10.598 0.1190 -0.5479 -0.7691 2456TIP3 H172473 10.311 5.338 10.569 0.1291 -1.2834 -0.8310 2456TIP3 H272474 10.210 5.413 10.653 1.1681 -1.1790 0.3572 2457TIP3 OH272475 0.701 1.786 9.575 -0.0276 0.0427 0.6917 2457TIP3 H172476 0.673 1.695 9.588 2.1888 -0.6094 1.2860 2457TIP3 H272477 0.656 1.835 9.645 -0.7004 -0.7006 0.7939 2458TIP3 OH272478 0.606 4.140 10.276 0.0899 -0.2474 0.6024 2458TIP3 H172479 0.627 4.212 10.216 -2.0666 -0.2114 -0.2023 2458TIP3 H272480 0.677 4.077 10.264 1.3543 1.1408 0.3779 2459TIP3 OH272481 4.407 9.847 10.629 0.1090 0.3898 -0.3110 2459TIP3 H172482 4.393 9.884 10.542 -1.4100 0.9365 0.1205 2459TIP3 H272483 4.476 9.900 10.668 -2.1162 2.9934 0.3471 2460TIP3 OH272484 10.062 1.305 13.859 -0.3732 0.5350 0.4021 2460TIP3 H172485 10.078 1.223 13.812 -0.0224 0.4637 0.6411 2460TIP3 H272486 10.103 1.292 13.945 2.0155 1.8807 -0.4393 2461TIP3 OH272487 1.143 2.453 2.256 0.0311 0.1829 -0.2551 2461TIP3 H172488 1.102 2.392 2.317 -0.6958 0.1872 -0.7276 2461TIP3 H272489 1.081 2.526 2.249 0.6703 0.7597 -0.0692 2462TIP3 OH272490 8.595 11.996 8.857 0.3337 0.1757 -0.0904 2462TIP3 H172491 8.511 12.039 8.868 -0.8599 -2.3354 1.7037 2462TIP3 H272492 8.575 11.917 8.806 1.0949 -1.5809 2.1614 2463TIP3 OH272493 8.623 5.268 10.190 -0.1938 0.4368 0.0670 2463TIP3 H172494 8.707 5.262 10.144 -0.8396 -0.9503 -0.9724 2463TIP3 H272495 8.640 5.229 10.276 0.5096 1.2738 0.3307 2464TIP3 OH272496 2.180 0.191 4.607 0.6684 0.4577 0.2743 2464TIP3 H172497 2.257 0.179 4.663 -0.4019 0.2290 1.7437 2464TIP3 H272498 2.113 0.228 4.665 -0.1933 1.1147 -1.0901 2465TIP3 OH272499 2.235 11.785 4.720 0.0254 0.1162 0.4353 2465TIP3 H172500 2.148 11.751 4.743 0.2451 -0.5677 0.2759 2465TIP3 H272501 2.280 11.793 4.804 -0.5462 1.5298 0.6458 2466TIP3 OH272502 5.019 9.452 13.870 0.3146 -0.2396 0.3399 2466TIP3 H172503 5.068 9.532 13.850 0.9710 -0.7990 -0.3431 2466TIP3 H272504 4.928 9.481 13.874 0.6870 0.8750 1.9499 2467TIP3 OH272505 2.995 5.000 1.889 0.5831 0.1593 0.1086 2467TIP3 H172506 2.963 5.088 1.911 -0.5026 0.1787 -1.3762 2467TIP3 H272507 3.060 4.981 1.956 0.1949 1.7299 0.9937 2468TIP3 OH272508 12.251 2.906 12.934 0.4940 0.3866 0.0815 2468TIP3 H172509 0.009 2.834 12.994 -1.3458 0.4998 0.8921 2468TIP3 H272510 12.224 2.978 12.991 0.9871 1.2913 -0.7862 2469TIP3 OH272511 3.008 5.217 12.641 -0.8464 0.0248 -0.3872 2469TIP3 H172512 3.068 5.214 12.566 0.9145 -2.1031 0.9673 2469TIP3 H272513 3.043 5.284 12.698 -0.3264 -0.5137 -0.0643 2470TIP3 OH272514 4.058 3.179 3.570 0.4312 0.1514 0.0689 2470TIP3 H172515 4.017 3.260 3.539 -0.0666 -1.2306 -3.3966 2470TIP3 H272516 3.985 3.122 3.593 0.6729 -0.0896 0.2464 2471TIP3 OH272517 3.252 9.644 3.472 0.1822 -0.4477 0.2847 2471TIP3 H172518 3.316 9.637 3.543 -0.9414 0.5118 1.4536 2471TIP3 H272519 3.188 9.708 3.504 -1.8209 -1.9746 -0.4682 2472TIP3 OH272520 7.884 12.130 4.735 0.0255 0.0645 -0.3119 2472TIP3 H172521 7.962 12.179 4.707 -0.6672 -0.5683 -3.8872 2472TIP3 H272522 7.883 12.053 4.678 -3.2934 0.1344 -0.5434 2473TIP3 OH272523 0.283 10.829 2.280 -0.8015 -0.0142 -0.1396 2473TIP3 H172524 0.330 10.759 2.325 -0.9601 -0.6125 -0.8854 2473TIP3 H272525 0.351 10.884 2.242 -0.6696 0.4275 0.7149 2474TIP3 OH272526 7.071 6.553 13.772 0.3233 -0.0353 -0.4636 2474TIP3 H172527 7.080 6.649 13.773 0.7800 -0.0744 -0.7107 2474TIP3 H272528 6.988 6.538 13.725 -0.1346 0.2591 0.2337 2475TIP3 OH272529 2.727 11.793 14.185 -0.5414 -0.2217 0.4379 2475TIP3 H172530 2.752 11.702 14.200 1.0418 0.3498 1.4553 2475TIP3 H272531 2.769 11.817 14.103 -0.7633 -0.3245 0.2924 2476TIP3 OH272532 0.515 10.674 10.815 -0.2120 -0.3479 -0.3212 2476TIP3 H172533 0.457 10.750 10.812 -2.0282 -1.7048 -2.3382 2476TIP3 H272534 0.561 10.674 10.731 1.0296 -0.5713 0.3319 2477TIP3 OH272535 11.329 0.870 1.937 0.4710 -0.4568 0.2005 2477TIP3 H172536 11.350 0.830 2.022 -1.6690 -2.3004 -0.0458 2477TIP3 H272537 11.257 0.817 1.903 -0.7568 2.0740 -1.4116 2478TIP3 OH272538 3.532 2.482 11.124 -0.3750 0.3364 -0.3106 2478TIP3 H172539 3.468 2.466 11.055 -0.2950 0.7859 -0.4914 2478TIP3 H272540 3.505 2.425 11.196 0.6090 -1.5622 -1.3628 2479TIP3 OH272541 1.621 5.949 14.011 -0.0201 -0.4586 -0.0098 2479TIP3 H172542 1.618 6.014 13.940 2.1953 -0.0623 0.1948 2479TIP3 H272543 1.572 5.874 13.977 -2.5998 1.2319 -0.2814 2480TIP3 OH272544 10.510 9.535 1.119 -0.2326 -0.3499 0.8115 2480TIP3 H172545 10.457 9.581 1.184 -0.1251 0.7891 0.1109 2480TIP3 H272546 10.566 9.477 1.171 0.5281 1.2181 1.8340 2481TIP3 OH272547 6.083 11.304 3.540 0.0809 -0.2198 0.5646 2481TIP3 H172548 6.130 11.318 3.623 -1.5127 -0.2780 1.5035 2481TIP3 H272549 6.130 11.231 3.499 0.1539 -1.0339 2.0113 2482TIP3 OH272550 10.846 11.724 0.036 0.8137 -0.3950 0.2685 2482TIP3 H172551 10.835 11.666 0.111 -0.6836 -0.4470 0.0366 2482TIP3 H272552 10.844 11.667 14.193 0.4175 -0.1608 0.0972 2483TIP3 OH272553 7.287 6.116 0.638 -0.3489 -0.3080 0.4697 2483TIP3 H172554 7.349 6.189 0.646 0.4544 -1.0244 1.0027 2483TIP3 H272555 7.324 6.061 0.568 -0.4632 -0.6580 0.6832 2484TIP3 OH272556 0.749 7.230 10.923 -0.9048 -0.0923 -0.3565 2484TIP3 H172557 0.684 7.231 10.993 -0.2162 -0.1400 0.2992 2484TIP3 H272558 0.815 7.294 10.950 0.1705 -1.2411 -0.1684 2485TIP3 OH272559 3.832 3.352 12.897 -0.0353 0.8680 0.6225 2485TIP3 H172560 3.887 3.422 12.933 0.3487 -0.5364 2.9320 2485TIP3 H272561 3.894 3.288 12.862 -0.3270 0.7908 0.2332 2486TIP3 OH272562 6.468 11.465 12.709 -0.2652 -0.1784 0.1635 2486TIP3 H172563 6.517 11.495 12.784 -1.3739 -2.6524 2.0425 2486TIP3 H272564 6.508 11.509 12.634 1.0879 2.1506 2.1272 2487TIP3 OH272565 7.242 0.551 2.035 0.2920 -0.0184 0.7999 2487TIP3 H172566 7.289 0.586 2.111 0.1223 2.0095 0.0428 2487TIP3 H272567 7.150 0.560 2.058 0.1636 -2.7246 1.7243 2488TIP3 OH272568 4.126 3.391 1.670 -0.4357 -0.2719 0.3300 2488TIP3 H172569 4.055 3.446 1.638 -0.2150 -0.0626 0.1985 2488TIP3 H272570 4.161 3.348 1.592 -0.5590 -0.5446 0.4222 2489TIP3 OH272571 4.739 12.169 2.116 0.5058 0.1941 0.3558 2489TIP3 H172572 4.786 12.193 2.196 0.8760 1.2902 -0.1725 2489TIP3 H272573 4.742 12.248 2.061 -2.2250 0.4236 0.4038 2490TIP3 OH272574 9.074 5.715 10.981 -0.2891 0.2449 0.5485 2490TIP3 H172575 9.084 5.628 10.942 2.5023 0.9787 -0.6733 2490TIP3 H272576 9.026 5.699 11.062 0.5221 -2.5182 0.6055 2491TIP3 OH272577 5.399 3.543 4.245 0.0982 -0.2188 0.3410 2491TIP3 H172578 5.404 3.629 4.287 1.7791 -0.2398 0.2344 2491TIP3 H272579 5.479 3.537 4.193 -0.8121 -1.1660 -1.0041 2492TIP3 OH272580 12.067 0.604 4.154 0.3254 -0.6789 0.2263 2492TIP3 H172581 12.056 0.580 4.246 -1.6088 1.0679 0.5236 2492TIP3 H272582 12.012 0.542 4.106 -0.1476 -0.4145 0.4273 2493TIP3 OH272583 0.762 6.318 1.386 -0.4718 0.0760 0.2616 2493TIP3 H172584 0.795 6.304 1.297 0.7785 -1.8964 0.9749 2493TIP3 H272585 0.704 6.244 1.402 -0.1839 0.0631 1.3140 2494TIP3 OH272586 7.660 4.624 2.507 -0.7684 -0.0687 -0.5261 2494TIP3 H172587 7.750 4.657 2.520 -0.9150 -0.2130 1.0094 2494TIP3 H272588 7.662 4.583 2.420 1.1912 -1.7968 0.2623 2495TIP3 OH272589 1.328 10.746 1.954 -0.3177 0.1802 -0.4020 2495TIP3 H172590 1.237 10.770 1.937 -0.5708 0.6361 1.4509 2495TIP3 H272591 1.333 10.733 2.048 1.9613 2.1022 -0.1552 2496TIP3 OH272592 7.942 7.758 3.509 0.4129 -0.5506 0.3640 2496TIP3 H172593 7.861 7.808 3.516 0.4154 -0.6615 1.3783 2496TIP3 H272594 8.011 7.824 3.503 0.2342 -0.4537 -0.9912 2497TIP3 OH272595 4.002 10.199 1.853 -0.0600 0.0101 0.2012 2497TIP3 H172596 4.033 10.234 1.770 -0.4865 1.4895 0.6299 2497TIP3 H272597 3.954 10.272 1.893 1.0570 -0.3012 2.2290 2498TIP3 OH272598 11.857 4.612 3.340 -0.3418 0.4071 -0.3257 2498TIP3 H172599 11.896 4.552 3.275 0.6825 -0.4953 1.0721 2498TIP3 H272600 11.766 4.581 3.348 0.3789 -1.5549 0.9682 2499TIP3 OH272601 8.372 8.167 2.165 0.0221 -0.4963 0.4667 2499TIP3 H172602 8.327 8.181 2.248 -0.0124 1.0256 0.2074 2499TIP3 H272603 8.409 8.252 2.142 -0.4572 -0.7414 -1.3767 2500TIP3 OH272604 9.039 8.374 4.720 0.3139 -0.5908 -0.1131 2500TIP3 H172605 9.025 8.413 4.806 2.2570 -0.8849 0.3822 2500TIP3 H272606 8.992 8.291 4.723 -0.0063 -0.3940 0.4944 2501TIP3 OH272607 3.732 3.986 12.111 0.1018 1.0611 0.1732 2501TIP3 H172608 3.709 3.933 12.187 -0.8264 1.2753 0.0556 2501TIP3 H272609 3.766 3.923 12.048 -2.0804 0.3543 -0.4155 2502TIP3 OH272610 7.779 5.298 12.640 0.1443 0.2645 -0.2081 2502TIP3 H172611 7.769 5.391 12.661 -0.0729 0.3693 -0.7616 2502TIP3 H272612 7.729 5.286 12.560 0.2256 -0.3199 -0.1742 2503TIP3 OH272613 9.261 4.871 2.417 0.4218 0.6418 0.3450 2503TIP3 H172614 9.200 4.936 2.381 -1.9605 -1.8370 -0.4758 2503TIP3 H272615 9.282 4.814 2.344 -0.9932 -1.9344 1.7991 2504TIP3 OH272616 5.103 5.399 11.750 -0.5221 0.5672 -0.2202 2504TIP3 H172617 5.172 5.342 11.784 -2.2742 0.7038 4.2568 2504TIP3 H272618 5.059 5.347 11.683 -0.3844 -2.4508 1.8142 2505TIP3 OH272619 3.957 10.565 10.761 -0.0479 0.2014 -0.1906 2505TIP3 H172620 3.889 10.613 10.808 -0.2908 0.5042 -0.8309 2505TIP3 H272621 3.957 10.478 10.800 -0.5330 0.3187 0.0764 2506TIP3 OH272622 11.661 1.400 9.513 0.0476 0.1309 0.4930 2506TIP3 H172623 11.627 1.403 9.603 -1.3455 -0.8380 0.0384 2506TIP3 H272624 11.615 1.471 9.468 0.4566 0.3672 0.4446 2507TIP3 OH272625 8.580 7.508 12.559 -0.0572 -0.1424 0.0827 2507TIP3 H172626 8.624 7.434 12.517 0.3305 -0.4963 1.0686 2507TIP3 H272627 8.632 7.584 12.535 0.7593 -0.4749 0.7234 2508TIP3 OH272628 9.972 7.149 11.144 0.4171 0.0443 0.0610 2508TIP3 H172629 10.064 7.170 11.130 0.6627 -0.5741 0.6645 2508TIP3 H272630 9.927 7.233 11.139 1.0522 0.3954 0.0843 2509TIP3 OH272631 0.681 3.851 1.692 -0.5631 0.1290 -0.0750 2509TIP3 H172632 0.696 3.762 1.726 -0.8928 -0.3317 -1.0882 2509TIP3 H272633 0.604 3.882 1.741 -1.0960 -0.5644 -0.4470 2510TIP3 OH272634 0.162 5.609 12.362 -0.2640 0.8757 0.1626 2510TIP3 H172635 0.193 5.661 12.436 0.2752 2.5486 -1.1937 2510TIP3 H272636 0.225 5.626 12.292 -0.1795 -1.4656 -0.4347 2511TIP3 OH272637 7.448 2.052 8.853 0.0450 -0.1042 0.1027 2511TIP3 H172638 7.448 2.124 8.916 1.3644 -1.0716 1.2707 2511TIP3 H272639 7.478 1.976 8.903 -1.4864 -1.5346 -1.0518 2512TIP3 OH272640 5.741 0.150 0.381 -0.2810 0.0288 -0.2445 2512TIP3 H172641 5.759 0.072 0.434 -0.7661 -0.0912 -0.2468 2512TIP3 H272642 5.773 0.223 0.433 -0.8146 -0.0828 0.2457 2513TIP3 OH272643 5.671 12.009 0.086 0.0874 -0.0945 -0.2566 2513TIP3 H172644 5.740 11.993 0.022 -0.2600 -2.5300 -0.1286 2513TIP3 H272645 5.614 12.074 0.044 1.9240 1.3035 -0.7218 2514TIP3 OH272646 6.352 11.540 4.797 0.1550 -0.2164 0.1195 2514TIP3 H172647 6.303 11.498 4.727 -0.4958 2.3872 -1.0778 2514TIP3 H272648 6.300 11.523 4.876 -1.7059 0.8417 -0.8131 2515TIP3 OH272649 1.768 3.481 11.401 -0.1551 -0.1063 0.2758 2515TIP3 H172650 1.817 3.536 11.341 0.1928 -1.6253 -0.8979 2515TIP3 H272651 1.702 3.438 11.347 0.7682 -2.2291 0.7290 2516TIP3 OH272652 11.139 1.127 3.314 0.3301 0.9863 -0.2679 2516TIP3 H172653 11.104 1.202 3.266 0.4323 0.8547 -0.5462 2516TIP3 H272654 11.062 1.086 3.354 0.2396 1.0556 -0.3722 2517TIP3 OH272655 0.422 1.948 0.224 0.7939 -0.5205 -0.0022 2517TIP3 H172656 0.466 1.931 0.141 -2.5112 -0.3275 -2.0002 2517TIP3 H272657 0.489 1.936 0.291 3.2345 -2.3197 -2.5702 2518TIP3 OH272658 5.398 9.635 10.467 -0.0668 0.1989 -0.0959 2518TIP3 H172659 5.382 9.550 10.425 -0.6203 -0.4417 1.3575 2518TIP3 H272660 5.424 9.614 10.556 -1.2101 1.5657 0.6042 2519TIP3 OH272661 5.507 7.234 10.875 -0.4049 -0.1001 -0.3233 2519TIP3 H172662 5.440 7.205 10.814 -0.6191 -0.4340 0.0674 2519TIP3 H272663 5.505 7.170 10.946 0.4392 -0.2072 -0.3871 2520TIP3 OH272664 7.771 11.498 11.211 0.5049 0.6564 -0.5622 2520TIP3 H172665 7.697 11.438 11.227 -0.8434 2.3514 -0.1345 2520TIP3 H272666 7.785 11.493 11.116 0.3790 -0.2837 -0.5418 2521TIP3 OH272667 11.656 1.472 3.961 -0.2684 0.5600 0.1373 2521TIP3 H172668 11.651 1.472 3.865 -1.5609 0.0827 0.1820 2521TIP3 H272669 11.635 1.382 3.985 -1.1859 0.9696 0.9109 2522TIP3 OH272670 1.688 10.656 11.477 0.0314 -0.0321 0.2455 2522TIP3 H172671 1.685 10.562 11.495 1.8238 -0.3262 -0.7622 2522TIP3 H272672 1.754 10.691 11.537 0.0117 0.4259 0.0093 2523TIP3 OH272673 11.716 11.790 0.751 0.0690 -0.0300 0.7119 2523TIP3 H172674 11.694 11.799 0.658 -1.2602 -0.0151 1.0130 2523TIP3 H272675 11.644 11.831 0.797 -0.8110 -2.6238 1.8230 2524TIP3 OH272676 4.192 8.445 9.834 -0.4177 -0.5766 -0.2423 2524TIP3 H172677 4.153 8.490 9.909 -0.4693 -1.8089 0.5182 2524TIP3 H272678 4.273 8.492 9.817 0.2740 -1.0457 1.4820 2525TIP3 OH272679 2.858 1.575 1.356 -0.8573 0.5850 -0.0899 2525TIP3 H172680 2.820 1.504 1.406 -0.1100 0.2858 0.0710 2525TIP3 H272681 2.844 1.550 1.264 0.7985 -0.5982 -0.0752 2526TIP3 OH272682 2.656 0.609 11.460 -0.2217 0.6800 0.1396 2526TIP3 H172683 2.668 0.520 11.494 0.5964 0.4205 -0.7775 2526TIP3 H272684 2.634 0.661 11.537 0.1643 -0.1560 0.8377 2527TIP3 OH272685 1.116 4.648 13.144 -0.3584 0.0910 0.4983 2527TIP3 H172686 1.135 4.740 13.163 0.7610 -0.3288 1.5396 2527TIP3 H272687 1.050 4.651 13.074 -0.3402 1.6727 0.5137 2528TIP3 OH272688 9.036 11.682 11.899 -0.5413 0.4534 0.1877 2528TIP3 H172689 9.092 11.678 11.977 0.8331 0.6638 -0.7499 2528TIP3 H272690 9.036 11.774 11.874 0.9602 0.0860 -1.3682 2529TIP3 OH272691 10.063 6.223 13.061 -0.1546 -0.2576 -0.1149 2529TIP3 H172692 10.026 6.140 13.032 -1.8060 0.4809 -0.2796 2529TIP3 H272693 10.156 6.218 13.039 -0.3573 -1.7822 -0.7286 2530TIP3 OH272694 10.524 6.796 4.736 -0.0292 0.1657 -0.3814 2530TIP3 H172695 10.506 6.890 4.732 1.0087 0.3766 -0.5017 2530TIP3 H272696 10.477 6.765 4.813 -0.8497 0.6681 -0.6676 2531TIP3 OH272697 8.152 0.600 0.509 0.2353 -0.1540 0.1461 2531TIP3 H172698 8.175 0.591 0.417 -0.3197 1.3343 -0.1642 2531TIP3 H272699 8.057 0.602 0.511 0.2441 0.1548 0.7106 2532TIP3 OH272700 0.047 8.413 3.958 0.8769 -0.5634 -0.4948 2532TIP3 H172701 0.064 8.430 4.050 -1.2205 -2.0491 0.2654 2532TIP3 H272702 0.059 8.497 3.915 -1.1910 0.9730 1.6775 2533TIP3 OH272703 0.591 7.847 13.041 0.1288 -0.0326 0.6573 2533TIP3 H172704 0.505 7.827 13.002 -0.5905 0.5379 1.8805 2533TIP3 H272705 0.634 7.903 12.976 -0.0480 -1.0170 -0.3595 2534TIP3 OH272706 3.168 7.973 2.907 0.2969 -0.8619 0.6064 2534TIP3 H172707 3.189 8.061 2.874 1.2309 -1.2118 0.2341 2534TIP3 H272708 3.072 7.971 2.910 0.2397 -0.1379 -0.2488 2535TIP3 OH272709 3.338 7.364 1.528 -0.1003 0.0127 -0.4582 2535TIP3 H172710 3.424 7.333 1.556 -0.1845 -0.8652 -1.1175 2535TIP3 H272711 3.276 7.321 1.587 -0.1363 -0.0266 -0.5238 2536TIP3 OH272712 2.288 0.668 13.316 0.4671 -0.0695 -0.2339 2536TIP3 H172713 2.363 0.695 13.369 -1.2573 0.9370 1.8209 2536TIP3 H272714 2.213 0.674 13.374 -1.4556 0.3142 -2.5769 2537TIP3 OH272715 9.394 10.676 9.045 -0.8818 0.5389 -0.5621 2537TIP3 H172716 9.442 10.615 8.990 -1.3761 -0.3581 -0.0243 2537TIP3 H272717 9.440 10.759 9.035 0.6372 -0.2232 -0.2585 2538TIP3 OH272718 1.092 7.711 11.150 0.5697 0.7583 -0.3027 2538TIP3 H172719 1.161 7.774 11.169 -1.6947 2.5482 3.1628 2538TIP3 H272720 1.014 7.764 11.135 -0.8287 -1.1746 -0.3250 2539TIP3 OH272721 3.833 6.683 3.298 -0.2114 0.0402 -0.0591 2539TIP3 H172722 3.766 6.723 3.242 0.8901 0.2434 -1.2819 2539TIP3 H272723 3.862 6.754 3.356 0.0993 0.3944 -0.6427 2540TIP3 OH272724 1.710 8.725 9.639 0.1075 0.1601 -0.3384 2540TIP3 H172725 1.678 8.697 9.553 0.9427 -1.0195 -0.2776 2540TIP3 H272726 1.764 8.653 9.670 -1.0576 0.0681 1.6762 2541TIP3 OH272727 6.361 8.520 13.250 0.3450 -0.7467 0.1947 2541TIP3 H172728 6.456 8.527 13.256 0.3943 -1.1427 -0.0524 2541TIP3 H272729 6.345 8.492 13.159 0.0967 -2.3888 0.7236 2542TIP3 OH272730 0.410 7.451 4.035 0.2631 -0.3103 -0.4366 2542TIP3 H172731 0.397 7.541 4.006 -0.5176 -0.5713 -0.9233 2542TIP3 H272732 0.412 7.457 4.131 -0.1067 0.1804 -0.4573 2543TIP3 OH272733 7.829 8.297 12.492 -0.3385 0.2675 -0.4961 2543TIP3 H172734 7.904 8.355 12.479 -0.5031 0.3321 -1.1545 2543TIP3 H272735 7.816 8.296 12.587 0.8385 -0.1826 -0.3202 2544TIP3 OH272736 2.463 9.109 9.886 -0.2206 0.4487 -0.3464 2544TIP3 H172737 2.407 9.187 9.884 -0.0829 0.5596 -2.4336 2544TIP3 H272738 2.473 9.085 9.794 -0.5126 -2.2346 0.2396 2545TIP3 OH272739 5.146 11.723 3.481 0.2141 0.0115 -0.0495 2545TIP3 H172740 5.073 11.662 3.476 0.3575 -0.2895 1.2869 2545TIP3 H272741 5.166 11.743 3.389 -1.0990 -0.4125 -0.4588 2546TIP3 OH272742 0.582 11.316 3.118 0.0537 -0.3310 -0.0425 2546TIP3 H172743 0.627 11.376 3.059 0.1824 0.0885 0.4680 2546TIP3 H272744 0.489 11.331 3.102 0.0806 0.2579 0.3193 2547TIP3 OH272745 12.154 11.273 1.188 -0.0918 0.1239 0.2207 2547TIP3 H172746 12.136 11.359 1.227 1.0041 0.5941 -0.2599 2547TIP3 H272747 12.086 11.216 1.223 -0.1304 0.9187 1.4973 2548TIP3 OH272748 9.234 8.931 13.748 0.1653 0.8231 0.4848 2548TIP3 H172749 9.218 9.020 13.779 -0.4724 -0.3000 3.8791 2548TIP3 H272750 9.280 8.888 13.820 -1.3385 -2.1194 -0.1287 2549TIP3 OH272751 3.915 7.902 0.904 0.2541 -0.0869 -0.5087 2549TIP3 H172752 3.908 7.915 0.998 -1.4737 -1.7277 -0.3619 2549TIP3 H272753 3.894 7.987 0.866 2.7174 1.0974 0.5536 2550TIP3 OH272754 11.065 7.376 12.845 0.5632 0.3909 -0.5412 2550TIP3 H172755 11.036 7.464 12.823 1.0529 0.7047 0.0249 2550TIP3 H272756 11.096 7.339 12.763 -0.6925 0.3328 -1.0001 2551TIP3 OH272757 4.521 4.831 12.079 -0.2011 0.0272 -0.1955 2551TIP3 H172758 4.439 4.803 12.120 0.1030 -1.5818 -0.6119 2551TIP3 H272759 4.528 4.777 12.000 1.0404 0.4663 -0.4130 2552TIP3 OH272760 7.050 8.330 12.064 -0.2425 0.1299 -0.3893 2552TIP3 H172761 7.113 8.268 12.100 -0.9896 -0.2748 0.2371 2552TIP3 H272762 7.088 8.356 11.980 -0.1485 -1.5545 -0.9024 2553TIP3 OH272763 0.235 11.211 12.445 0.7287 -0.0127 -0.0224 2553TIP3 H172764 0.325 11.185 12.425 0.6064 0.2301 -0.9299 2553TIP3 H272765 0.243 11.267 12.523 1.3790 0.1257 -0.1836 2554TIP3 OH272766 5.770 1.525 1.748 0.3724 0.4645 -0.0131 2554TIP3 H172767 5.715 1.601 1.733 1.6643 1.3822 -0.2746 2554TIP3 H272768 5.809 1.540 1.834 -0.6748 -0.7620 0.7082 2555TIP3 OH272769 6.443 8.635 0.016 -0.7865 -0.2323 0.5187 2555TIP3 H172770 6.420 8.587 14.169 0.2899 -1.5755 0.9764 2555TIP3 H272771 6.391 8.592 0.084 -2.1940 1.3234 0.4929 2556TIP3 OH272772 11.814 12.182 9.415 0.0138 0.0695 -0.4017 2556TIP3 H172773 11.799 12.094 9.449 1.9866 0.0739 0.6200 2556TIP3 H272774 11.820 12.169 9.320 -0.6456 -0.7328 -0.3505 2557TIP3 OH272775 4.719 8.097 5.240 0.0710 -0.5114 -0.4952 2557TIP3 H172776 4.648 8.103 5.305 -0.2567 -0.3168 -0.8682 2557TIP3 H272777 4.693 8.024 5.183 0.6114 -1.0186 -0.1099 2558TIP3 OH272778 11.571 11.171 14.120 0.0944 -0.5479 0.1086 2558TIP3 H172779 11.654 11.133 14.147 0.2669 -0.1991 0.0650 2558TIP3 H272780 11.506 11.129 14.176 0.0452 -2.3231 -1.1845 2559TIP3 OH272781 1.987 1.378 1.305 0.7508 0.2061 0.0587 2559TIP3 H172782 2.018 1.449 1.248 1.4443 -0.3666 -0.2856 2559TIP3 H272783 2.022 1.299 1.266 0.8753 -0.2357 1.0495 2560TIP3 OH272784 2.552 1.618 1.877 0.1385 0.5656 -0.1053 2560TIP3 H172785 2.574 1.584 1.964 1.7739 0.6411 -0.4652 2560TIP3 H272786 2.470 1.666 1.890 0.4674 0.7522 1.4294 2561TIP3 OH272787 10.186 8.845 4.184 0.7443 0.4352 0.2202 2561TIP3 H172788 10.160 8.772 4.129 1.8887 -1.1175 1.6341 2561TIP3 H272789 10.277 8.826 4.208 0.0741 0.5646 3.2900 2562TIP3 OH272790 0.164 9.489 1.366 0.1887 -0.3896 -0.0105 2562TIP3 H172791 0.209 9.432 1.304 -1.7111 0.4725 -2.3465 2562TIP3 H272792 0.080 9.509 1.324 -0.0062 2.6232 1.5216 2563TIP3 OH272793 0.890 3.935 9.981 -0.0683 0.2664 -0.5366 2563TIP3 H172794 0.837 3.972 9.910 -0.1734 -0.6896 -0.9587 2563TIP3 H272795 0.977 3.972 9.967 -0.1382 0.2456 -1.0342 2564TIP3 OH272796 8.186 10.136 3.212 -0.5702 0.2765 0.4829 2564TIP3 H172797 8.190 10.129 3.116 0.4543 -0.7909 0.5673 2564TIP3 H272798 8.246 10.207 3.233 -0.9716 0.6667 0.3226 2565TIP3 OH272799 9.034 6.803 13.414 0.0774 -0.2947 0.4450 2565TIP3 H172800 9.074 6.854 13.484 1.3370 -2.1219 1.1209 2565TIP3 H272801 9.047 6.712 13.440 -2.9137 -1.0361 -0.2367 2566TIP3 OH272802 3.768 0.313 1.391 0.4657 -1.2612 -0.2365 2566TIP3 H172803 3.734 0.248 1.330 -0.8867 -0.6634 -0.1401 2566TIP3 H272804 3.771 0.395 1.341 -3.1587 -0.1201 1.0573 2567TIP3 OH272805 2.706 8.171 12.376 -0.4089 -0.1296 0.0922 2567TIP3 H172806 2.729 8.104 12.441 -0.0825 0.6152 0.7534 2567TIP3 H272807 2.677 8.121 12.299 0.7977 -1.0438 0.2135 2568TIP3 OH272808 6.706 10.404 10.519 0.1274 -0.0967 -0.3579 2568TIP3 H172809 6.704 10.397 10.614 1.9501 2.1874 -0.0499 2568TIP3 H272810 6.733 10.317 10.489 0.2045 -0.6610 1.2655 2569TIP3 OH272811 10.222 4.036 13.639 -0.1787 -0.1788 0.0834 2569TIP3 H172812 10.240 4.113 13.692 1.6225 -0.7509 0.3717 2569TIP3 H272813 10.235 4.066 13.548 -0.5806 0.1310 0.1295 2570TIP3 OH272814 5.996 0.258 3.639 0.3277 0.4377 -0.5017 2570TIP3 H172815 5.946 0.206 3.576 0.2302 -0.5586 0.3568 2570TIP3 H272816 6.030 0.194 3.701 0.3733 1.3853 0.4883 2571TIP3 OH272817 4.810 3.722 11.602 -0.3499 0.1954 -0.1364 2571TIP3 H172818 4.771 3.651 11.652 -0.6635 -0.1468 -0.8532 2571TIP3 H272819 4.769 3.717 11.516 -0.5799 1.4114 -0.1215 2572TIP3 OH272820 2.006 5.133 4.650 0.7761 -0.0850 0.1918 2572TIP3 H172821 2.013 5.203 4.586 1.9287 0.3466 0.7611 2572TIP3 H272822 1.958 5.173 4.723 0.9166 -0.0661 0.2742 2573TIP3 OH272823 6.899 5.776 3.602 -0.2281 0.2844 0.2451 2573TIP3 H172824 6.967 5.726 3.648 -1.4608 -0.8518 0.8677 2573TIP3 H272825 6.896 5.860 3.650 0.9281 0.4781 0.0144 2574TIP3 OH272826 1.567 0.243 4.815 0.2038 0.0532 0.3010 2574TIP3 H172827 1.536 0.179 4.879 1.1176 -0.3900 0.3181 2574TIP3 H272828 1.509 0.232 4.740 1.4266 -2.1001 -0.4252 2575TIP3 OH272829 11.777 12.004 12.387 -0.1864 -0.0878 0.0810 2575TIP3 H172830 11.765 11.909 12.392 0.9848 -0.3685 -1.4613 2575TIP3 H272831 11.847 12.016 12.323 0.4133 1.7885 0.9947 2576TIP3 OH272832 6.430 11.483 0.036 0.0951 0.6385 0.0460 2576TIP3 H172833 6.504 11.493 14.210 0.6947 1.1694 0.8646 2576TIP3 H272834 6.380 11.564 0.026 -1.4549 -0.4640 -1.8947 2577TIP3 OH272835 2.400 9.079 2.237 0.1244 -0.5833 -0.1808 2577TIP3 H172836 2.342 9.155 2.237 0.7906 -0.0649 -0.5127 2577TIP3 H272837 2.427 9.068 2.328 -0.4418 -0.7889 -0.0360 2578TIP3 OH272838 1.179 1.954 0.655 0.6099 0.2524 -0.2162 2578TIP3 H172839 1.231 2.031 0.679 0.3739 0.7410 -1.2215 2578TIP3 H272840 1.219 1.882 0.703 -0.1251 1.2307 2.0121 2579TIP3 OH272841 11.015 9.089 2.964 0.6681 0.2802 0.0263 2579TIP3 H172842 10.977 9.008 2.932 1.3175 0.0847 -0.2680 2579TIP3 H272843 11.079 9.114 2.897 1.2483 0.4547 0.6340 2580TIP3 OH272844 11.696 10.806 0.511 -0.6370 -0.1221 0.4976 2580TIP3 H172845 11.684 10.713 0.491 1.6592 -0.8449 2.0285 2580TIP3 H272846 11.679 10.813 0.605 -1.2077 1.0988 0.3210 2581TIP3 OH272847 6.210 3.968 1.708 0.0302 0.0888 0.1388 2581TIP3 H172848 6.301 3.938 1.705 -0.0961 -0.3524 0.6613 2581TIP3 H272849 6.193 3.982 1.801 -0.1336 1.1149 -0.0335 2582TIP3 OH272850 0.207 4.493 4.499 0.6874 0.1905 0.0764 2582TIP3 H172851 0.219 4.587 4.512 -1.5260 0.6187 -0.5371 2582TIP3 H272852 0.249 4.452 4.575 2.0236 1.6225 0.1560 2583TIP3 OH272853 6.052 8.238 11.086 -0.3173 -0.6883 0.1693 2583TIP3 H172854 6.067 8.234 11.181 -2.1189 2.2668 0.7324 2583TIP3 H272855 6.106 8.311 11.057 -0.2625 -1.1790 -0.9900 2584TIP3 OH272856 11.330 2.284 2.441 -0.2099 0.6570 -0.5889 2584TIP3 H172857 11.331 2.264 2.347 0.9019 0.1603 -0.4869 2584TIP3 H272858 11.330 2.199 2.484 3.2879 0.7487 -0.1591 2585TIP3 OH272859 3.903 11.922 11.497 0.5329 0.5097 -0.4664 2585TIP3 H172860 3.842 11.861 11.539 -0.7364 1.5078 -0.7893 2585TIP3 H272861 3.870 12.009 11.520 0.6468 1.0878 -2.3014 2586TIP3 OH272862 4.220 0.861 1.797 0.3294 -0.3696 -0.0805 2586TIP3 H172863 4.169 0.780 1.792 -1.8905 0.9125 0.2026 2586TIP3 H272864 4.292 0.840 1.856 0.2108 -2.3074 -0.5465 2587TIP3 OH272865 9.906 5.380 1.651 0.1902 0.1000 0.0249 2587TIP3 H172866 9.859 5.463 1.644 0.2384 0.1309 0.0710 2587TIP3 H272867 9.837 5.313 1.657 0.1338 0.2832 1.8801 2588TIP3 OH272868 9.204 11.883 5.288 -0.1171 0.4902 -0.1384 2588TIP3 H172869 9.289 11.897 5.329 0.0865 -0.3181 -0.2625 2588TIP3 H272870 9.222 11.888 5.194 -0.2560 0.5716 -0.1617 2589TIP3 OH272871 0.764 4.359 5.090 0.0761 0.0379 -0.1990 2589TIP3 H172872 0.677 4.319 5.089 -0.3648 0.8140 1.7864 2589TIP3 H272873 0.790 4.357 5.182 0.4014 3.4621 -0.0931 2590TIP3 OH272874 2.538 7.433 11.830 0.2298 0.6906 -0.1981 2590TIP3 H172875 2.513 7.365 11.893 0.8505 1.2747 0.6870 2590TIP3 H272876 2.589 7.496 11.880 1.5427 0.7079 -1.4691 2591TIP3 OH272877 12.029 6.397 13.356 -0.2353 -0.1919 0.8123 2591TIP3 H172878 12.042 6.467 13.292 -0.1430 0.5903 1.6626 2591TIP3 H272879 11.988 6.326 13.307 1.2423 -0.2219 -0.4739 2592TIP3 OH272880 3.147 0.389 13.447 -0.2924 -0.2474 0.3477 2592TIP3 H172881 3.143 0.325 13.517 -0.5105 -2.1582 -1.3285 2592TIP3 H272882 3.057 0.396 13.415 -0.3900 1.3858 0.8718 2593TIP3 OH272883 9.514 4.026 12.616 0.0885 0.1501 0.1555 2593TIP3 H172884 9.599 4.070 12.607 0.4862 -0.4673 0.8170 2593TIP3 H272885 9.504 4.012 12.710 -0.5460 -0.1792 0.0418 2594TIP3 OH272886 0.145 1.830 1.742 0.2039 -0.0958 0.3657 2594TIP3 H172887 0.064 1.867 1.777 0.7380 0.4102 1.0800 2594TIP3 H272888 0.162 1.754 1.798 1.1901 0.8559 1.4107 2595TIP3 OH272889 2.798 9.617 2.474 0.4343 -0.8509 0.9949 2595TIP3 H172890 2.854 9.647 2.402 -0.9725 0.3891 0.3460 2595TIP3 H272891 2.774 9.698 2.520 -0.4037 -1.4099 1.5547 2596TIP3 OH272892 8.734 10.447 12.636 0.2246 -0.3277 -0.2585 2596TIP3 H172893 8.811 10.456 12.692 -0.1820 -3.7274 1.1290 2596TIP3 H272894 8.756 10.374 12.578 -1.1614 0.0747 -1.3426 2597TIP3 OH272895 7.273 10.421 0.697 0.2422 -0.2895 -0.0295 2597TIP3 H172896 7.337 10.486 0.725 -0.8791 0.4189 1.0146 2597TIP3 H272897 7.317 10.337 0.707 1.5702 0.2570 -0.9792 2598TIP3 OH272898 3.806 1.889 1.901 0.0038 -0.6520 0.1175 2598TIP3 H172899 3.872 1.821 1.891 1.8723 1.0693 0.1336 2598TIP3 H272900 3.723 1.841 1.911 0.4870 -2.8971 -4.1925 2599TIP3 OH272901 1.946 3.354 14.219 0.4945 0.3161 -0.3673 2599TIP3 H172902 1.982 3.367 14.131 0.0035 -0.9156 -0.7815 2599TIP3 H272903 1.926 3.260 14.222 1.2549 0.1810 1.3551 2600TIP3 OH272904 9.346 0.675 10.639 0.2292 -0.5607 -0.0713 2600TIP3 H172905 9.409 0.607 10.665 -0.0504 -0.5275 0.7261 2600TIP3 H272906 9.279 0.627 10.590 0.9995 -0.5528 -1.1652 2601TIP3 OH272907 4.080 4.790 13.416 0.1874 -0.0795 -0.5185 2601TIP3 H172908 4.161 4.840 13.401 0.6782 -0.1076 1.6962 2601TIP3 H272909 4.076 4.729 13.342 0.5456 1.9411 -2.3170 2602TIP3 OH272910 8.635 3.090 4.944 0.0984 0.2395 0.1517 2602TIP3 H172911 8.663 3.164 4.999 -1.3705 -0.5974 2.1421 2602TIP3 H272912 8.540 3.099 4.939 -0.1013 -1.4888 0.3790 2603TIP3 OH272913 2.992 0.226 0.352 -0.4058 -0.1687 -0.6519 2603TIP3 H172914 2.986 0.144 0.302 -0.2764 -1.5916 1.5689 2603TIP3 H272915 2.924 0.219 0.419 1.0961 0.4983 1.0146 2604TIP3 OH272916 2.155 0.807 10.289 -0.0616 -0.2329 0.3746 2604TIP3 H172917 2.227 0.748 10.312 -1.4810 -2.0543 0.3905 2604TIP3 H272918 2.084 0.783 10.349 -1.2175 0.3695 -0.6899 2605TIP3 OH272919 11.920 10.288 4.272 0.1051 0.1631 -0.5609 2605TIP3 H172920 11.933 10.231 4.197 0.7757 -1.4082 0.7056 2605TIP3 H272921 12.003 10.335 4.282 -0.6421 1.9098 -1.9711 2606TIP3 OH272922 10.505 9.411 4.180 0.2854 0.1038 0.1411 2606TIP3 H172923 10.508 9.506 4.196 0.5865 0.4099 -1.5835 2606TIP3 H272924 10.490 9.373 4.267 3.4738 1.5097 1.4957 2607TIP3 OH272925 5.271 2.117 9.393 0.0517 0.0769 -0.1784 2607TIP3 H172926 5.366 2.121 9.379 0.0189 1.0547 -0.1855 2607TIP3 H272927 5.257 2.162 9.476 -0.2860 -1.1772 0.4632 2608TIP3 OH272928 9.911 0.897 11.071 -0.0018 -0.6293 -0.0069 2608TIP3 H172929 9.827 0.906 11.025 -1.0820 0.0377 1.9511 2608TIP3 H272930 9.910 0.807 11.104 0.0102 -0.6049 0.0611 2609TIP3 OH272931 2.490 0.564 12.862 0.2930 -0.1133 -0.3099 2609TIP3 H172932 2.534 0.642 12.830 -0.4999 -0.2214 -1.7542 2609TIP3 H272933 2.420 0.548 12.799 0.3034 -1.8631 0.0650 2610TIP3 OH272934 5.201 1.154 1.881 0.3136 -0.5582 0.5933 2610TIP3 H172935 5.157 1.214 1.821 -0.9999 -1.0599 1.0162 2610TIP3 H272936 5.295 1.171 1.868 0.0011 0.7991 -0.0695 2611TIP3 OH272937 11.274 11.006 4.557 0.2084 0.5179 -0.1856 2611TIP3 H172938 11.310 11.075 4.501 -1.0942 1.7609 0.4411 2611TIP3 H272939 11.341 10.991 4.623 0.6047 1.0217 -0.4654 2612TIP3 OH272940 2.114 12.145 0.069 -0.0326 -0.4030 -0.0531 2612TIP3 H172941 2.187 12.197 0.035 0.8850 -0.6471 1.4624 2612TIP3 H272942 2.073 12.203 0.134 -0.1022 -0.9168 0.3606 2613TIP3 OH272943 1.120 4.366 0.403 0.1557 0.4174 -0.5292 2613TIP3 H172944 1.033 4.344 0.436 1.2404 -1.6908 1.2280 2613TIP3 H272945 1.179 4.308 0.451 2.5530 1.7521 -1.6634 2614TIP3 OH272946 8.226 5.996 14.160 -0.3707 -0.4439 -0.2124 2614TIP3 H172947 8.208 6.038 0.011 0.3371 0.2537 -0.3930 2614TIP3 H272948 8.229 6.068 14.097 1.0358 -0.7259 -0.5090 2615TIP3 OH272949 8.424 8.874 13.111 -0.0744 0.7522 -0.5614 2615TIP3 H172950 8.374 8.855 13.190 -1.5067 -2.7352 -2.1277 2615TIP3 H272951 8.430 8.970 13.109 0.4457 1.0273 3.9052 2616TIP3 OH272952 6.051 10.948 3.450 -0.1678 -0.0938 -0.1297 2616TIP3 H172953 6.078 10.907 3.368 0.6408 0.5394 -0.1916 2616TIP3 H272954 6.131 10.988 3.484 -1.0657 2.1093 -0.4642 2617TIP3 OH272955 5.851 9.460 8.721 0.7688 -0.8784 0.0108 2617TIP3 H172956 5.834 9.392 8.656 -0.9474 -0.1166 -0.3976 2617TIP3 H272957 5.885 9.534 8.670 1.6635 -1.0623 0.3204 2618TIP3 OH272958 7.969 8.196 0.646 -0.1785 0.0330 -0.1618 2618TIP3 H172959 8.028 8.269 0.666 -0.9142 0.3690 0.8874 2618TIP3 H272960 7.882 8.227 0.672 -0.7728 -0.6190 -1.2457 2619TIP3 OH272961 10.772 0.753 4.025 -0.4135 0.2046 0.1674 2619TIP3 H172962 10.754 0.847 4.022 -1.3490 0.0227 -1.5883 2619TIP3 H272963 10.867 0.746 4.016 -0.4658 0.9698 -1.3332 2620TIP3 OH272964 0.294 8.341 12.623 -0.8949 -0.2538 -0.3015 2620TIP3 H172965 0.329 8.416 12.575 -1.2283 0.4614 0.5559 2620TIP3 H272966 0.330 8.265 12.577 -1.5652 0.3810 -1.9741 2621TIP3 OH272967 11.057 2.307 0.218 -0.0949 0.1696 0.5988 2621TIP3 H172968 10.977 2.267 0.253 -1.4276 3.0724 1.1761 2621TIP3 H272969 11.059 2.281 0.126 -0.2953 -1.9491 1.1294 2622TIP3 OH272970 6.933 4.475 14.207 0.2692 0.0728 0.1691 2622TIP3 H172971 7.000 4.540 14.185 -0.8084 1.2605 0.2663 2622TIP3 H272972 6.960 4.440 0.058 1.4927 -0.4930 -0.4319 2623TIP3 OH272973 8.052 4.954 12.785 0.4719 -0.1870 0.1695 2623TIP3 H172974 8.090 4.953 12.873 0.9853 -1.0647 -0.0445 2623TIP3 H272975 8.050 4.862 12.759 -0.4187 -0.0141 -0.4299 2624TIP3 OH272976 9.747 5.131 2.961 0.1984 -0.3923 -0.4563 2624TIP3 H172977 9.797 5.107 3.039 1.1277 0.8944 -0.6231 2624TIP3 H272978 9.790 5.083 2.890 0.1408 -0.5920 -0.3568 2625TIP3 OH272979 0.508 11.159 9.629 0.0165 0.2487 -0.3745 2625TIP3 H172980 0.448 11.106 9.576 -0.0496 -0.9997 0.9096 2625TIP3 H272981 0.490 11.133 9.719 1.6737 0.7193 0.1227 2626TIP3 OH272982 7.871 11.256 11.951 -0.1077 -0.0527 -0.0223 2626TIP3 H172983 7.929 11.187 11.917 -2.0365 -1.7545 -0.0893 2626TIP3 H272984 7.858 11.314 11.877 0.4503 -0.3812 -0.3916 2627TIP3 OH272985 7.846 6.413 6.246 0.5128 0.2600 0.0719 2627TIP3 H172986 7.898 6.364 6.310 -2.1097 -1.9600 0.7072 2627TIP3 H272987 7.786 6.465 6.300 0.4987 0.9909 -0.6354 2628TIP3 OH272988 11.762 6.677 12.661 0.5070 0.0551 0.2869 2628TIP3 H172989 11.845 6.707 12.697 1.6585 -1.0698 -1.3211 2628TIP3 H272990 11.762 6.582 12.675 -0.6830 0.0782 0.5748 2629TIP3 OH272991 10.171 6.572 10.978 0.5802 0.2123 0.0576 2629TIP3 H172992 10.111 6.620 10.921 0.1367 -0.7840 -0.3438 2629TIP3 H272993 10.225 6.639 11.018 1.6036 0.9310 -2.3260 2630TIP3 OH272994 6.586 1.476 2.705 -0.0079 -0.4265 0.2911 2630TIP3 H172995 6.540 1.557 2.728 -1.0843 -1.4171 1.8764 2630TIP3 H272996 6.627 1.495 2.621 -1.6671 1.1933 -0.2331 2631TIP3 OH272997 6.344 0.987 3.026 -0.5063 0.1443 -0.2232 2631TIP3 H172998 6.430 0.946 3.029 0.4746 2.0335 -0.9160 2631TIP3 H272999 6.294 0.944 3.095 0.3256 -2.3545 -1.0737 2632TIP3 OH273000 9.195 8.980 13.482 0.5188 0.7089 0.1183 2632TIP3 H173001 9.191 8.990 13.578 0.2839 -0.0228 0.1908 2632TIP3 H273002 9.117 9.027 13.451 -0.6426 -0.9097 0.4632 2633TIP3 OH273003 5.648 7.924 4.082 -0.4472 -0.5693 -0.2143 2633TIP3 H173004 5.573 7.920 4.023 -0.7603 0.5600 0.0696 2633TIP3 H273005 5.725 7.928 4.025 -0.6772 -0.6807 -0.5267 2634TIP3 OH273006 8.743 0.948 10.541 0.1625 0.2128 -0.3547 2634TIP3 H173007 8.666 0.961 10.485 -0.2241 -1.1202 -0.1661 2634TIP3 H273008 8.807 0.906 10.484 0.4495 0.5573 -0.2861 2635TIP3 OH273009 3.374 8.701 3.430 -0.3229 -0.2372 -0.3893 2635TIP3 H173010 3.408 8.661 3.350 0.9668 -1.0245 0.5045 2635TIP3 H273011 3.280 8.685 3.427 -0.4372 0.5463 -2.1649 2636TIP3 OH273012 2.128 0.479 5.659 0.3848 -0.0313 -0.6609 2636TIP3 H173013 2.035 0.453 5.662 0.3042 0.2428 -0.7817 2636TIP3 H273014 2.149 0.483 5.566 0.0743 1.4698 -0.6862 2637TIP3 OH273015 8.877 1.448 11.385 0.2125 -0.2300 0.0454 2637TIP3 H173016 8.829 1.368 11.367 0.3414 -0.1083 -0.8558 2637TIP3 H273017 8.812 1.508 11.421 0.0307 -0.5879 0.3210 2638TIP3 OH273018 0.126 2.413 3.078 0.3414 -0.2721 -0.3972 2638TIP3 H173019 0.202 2.470 3.075 1.2023 -1.3672 0.1255 2638TIP3 H273020 0.128 2.374 3.166 -1.1120 0.0552 -0.1823 2639TIP3 OH273021 10.585 0.449 9.985 0.5811 0.3181 -0.3330 2639TIP3 H173022 10.559 0.380 9.924 -0.3124 0.2223 0.1363 2639TIP3 H273023 10.662 0.414 10.030 0.2981 -0.2673 -0.2912 2640TIP3 OH273024 6.879 8.869 2.465 0.0217 0.0766 -0.2127 2640TIP3 H173025 6.846 8.798 2.520 1.2947 -1.6993 -1.6153 2640TIP3 H273026 6.885 8.944 2.524 -1.6739 -0.8613 1.2562 2641TIP3 OH273027 0.260 5.290 9.721 -0.3041 0.0486 -0.2593 2641TIP3 H173028 0.282 5.280 9.813 -0.6165 0.3429 -0.1517 2641TIP3 H273029 0.344 5.311 9.679 -0.0756 -0.5860 -0.1241 2642TIP3 OH273030 0.536 9.381 12.563 0.2798 0.1598 -0.0683 2642TIP3 H173031 0.589 9.326 12.506 0.6084 1.7174 -1.3264 2642TIP3 H273032 0.448 9.345 12.557 0.7452 -1.1161 0.3323 2643TIP3 OH273033 10.999 1.373 13.744 0.8193 0.7182 -0.0352 2643TIP3 H173034 11.050 1.324 13.809 -0.3702 1.2150 1.3351 2643TIP3 H273035 10.955 1.306 13.692 -1.3100 0.2218 2.2371 2644TIP3 OH273036 2.289 1.191 5.537 0.5868 0.1265 -0.5447 2644TIP3 H173037 2.355 1.133 5.574 0.4366 0.2452 -0.0770 2644TIP3 H273038 2.265 1.249 5.610 -0.0774 0.0403 -0.6866 2645TIP3 OH273039 5.629 0.912 10.668 -0.0852 0.4581 -0.1073 2645TIP3 H173040 5.678 0.969 10.728 1.1911 0.6815 -1.3017 2645TIP3 H273041 5.667 0.825 10.682 -2.1020 -0.2113 1.7929 2646TIP3 OH273042 7.753 11.804 2.298 0.5099 0.2215 -0.1926 2646TIP3 H173043 7.827 11.862 2.317 -0.4994 1.4103 0.2962 2646TIP3 H273044 7.759 11.787 2.204 1.3957 0.2850 -0.1616 2647TIP3 OH273045 7.994 2.151 12.604 0.4236 -0.4834 0.0357 2647TIP3 H173046 7.969 2.198 12.684 -0.3244 -1.3883 0.3559 2647TIP3 H273047 8.028 2.067 12.635 -0.7514 -1.2275 -0.6189 2648TIP3 OH273048 4.160 5.213 0.647 -0.2449 0.2640 -0.2855 2648TIP3 H173049 4.100 5.151 0.604 -0.1817 0.5589 -0.8126 2648TIP3 H273050 4.197 5.163 0.720 0.6742 -0.7144 -1.3728 2649TIP3 OH273051 4.129 4.830 0.006 0.4255 -0.2664 0.1547 2649TIP3 H173052 4.058 4.806 14.180 -0.4101 0.3244 0.8974 2649TIP3 H273053 4.121 4.768 0.079 -0.1491 0.6161 0.8594 2650TIP3 OH273054 0.963 11.864 13.078 -1.0603 -0.1675 0.1779 2650TIP3 H173055 0.888 11.814 13.048 -1.3504 -0.1666 0.8978 2650TIP3 H273056 0.955 11.949 13.033 -1.1218 -0.3982 -0.2505 2651TIP3 OH273057 3.895 0.158 13.818 -0.5875 -0.3648 -0.2637 2651TIP3 H173058 3.928 0.244 13.792 -0.0399 -0.6980 -0.6987 2651TIP3 H273059 3.954 0.130 13.889 -1.1896 -0.0839 0.3525 2652TIP3 OH273060 0.747 11.910 9.637 -0.1877 0.0325 -0.7143 2652TIP3 H173061 0.753 11.987 9.693 -1.1990 0.1079 -0.6916 2652TIP3 H273062 0.729 11.838 9.697 1.1025 -0.2970 -0.6976 2653TIP3 OH273063 6.414 4.038 1.467 0.1504 -0.4208 0.2647 2653TIP3 H173064 6.455 4.105 1.521 0.6804 -1.3456 1.0412 2653TIP3 H273065 6.488 3.990 1.428 -0.1645 0.9964 -2.3562 2654TIP3 OH273066 11.876 9.261 0.157 -0.5952 0.0180 0.2031 2654TIP3 H173067 11.786 9.266 0.125 0.4001 -0.9776 -3.1406 2654TIP3 H273068 11.917 9.341 0.124 0.7990 -1.6474 -2.4996 2655TIP3 OH273069 5.803 11.637 13.344 -1.1600 -0.2419 -0.5299 2655TIP3 H173070 5.779 11.574 13.275 -3.2688 -0.2446 0.1238 2655TIP3 H273071 5.719 11.661 13.384 -0.3928 2.6530 -0.4401 2656TIP3 OH273072 5.367 9.395 9.594 -0.2937 -0.0559 -0.2442 2656TIP3 H173073 5.414 9.402 9.511 0.0443 -1.2986 -0.1815 2656TIP3 H273074 5.388 9.307 9.626 0.2127 0.6482 1.5282 2657TIP3 OH273075 3.378 1.891 1.215 0.2359 -0.0577 0.5815 2657TIP3 H173076 3.384 1.986 1.206 0.2435 -0.1166 -0.1073 2657TIP3 H273077 3.455 1.867 1.266 1.1878 0.1319 -0.7039 2658TIP3 OH273078 9.321 10.790 0.387 0.1274 -0.0405 0.3384 2658TIP3 H173079 9.339 10.778 0.481 0.2742 -1.2974 0.1681 2658TIP3 H273080 9.350 10.879 0.368 1.4069 -0.2548 1.1869 2659TIP3 OH273081 10.618 5.069 12.691 -0.4045 0.5993 -0.3035 2659TIP3 H173082 10.623 5.089 12.784 -0.0161 -0.7995 0.0054 2659TIP3 H273083 10.708 5.048 12.666 -0.7897 -1.0610 -0.4695 2660TIP3 OH273084 7.488 5.542 13.790 -0.9283 -0.2524 -0.1190 2660TIP3 H173085 7.422 5.497 13.737 -1.1292 1.3888 -1.3109 2660TIP3 H273086 7.528 5.605 13.731 -2.1381 2.6987 1.9430 2661TIP3 OH273087 4.534 0.218 12.477 0.7396 -0.1570 -0.2454 2661TIP3 H173088 4.541 0.307 12.442 -0.0795 -1.0997 -3.1027 2661TIP3 H273089 4.473 0.174 12.418 1.1815 -2.6422 1.0225 2662TIP3 OH273090 11.525 1.706 4.569 0.1392 0.0645 -0.2573 2662TIP3 H173091 11.528 1.627 4.622 -0.1000 -0.1589 -0.5728 2662TIP3 H273092 11.573 1.684 4.489 -2.7300 -0.9281 -1.8680 2663TIP3 OH273093 12.071 1.354 12.213 -0.2390 -0.5090 0.5635 2663TIP3 H173094 12.018 1.423 12.172 0.1914 -0.2675 0.4083 2663TIP3 H273095 12.104 1.302 12.140 1.5193 0.6368 0.4864 2664TIP3 OH273096 7.485 0.732 12.305 -0.1612 0.0771 0.2069 2664TIP3 H173097 7.447 0.783 12.377 -1.1203 -3.9884 2.8819 2664TIP3 H273098 7.409 0.703 12.253 0.2171 -0.1085 -0.2518 2665TIP3 OH273099 11.511 2.788 3.593 -0.1374 -0.7410 -0.5608 2665TIP3 H173100 11.559 2.819 3.669 1.9333 -2.3357 -1.1245 2665TIP3 H273101 11.536 2.847 3.522 1.1400 -1.6119 -0.8707 2666TIP3 OH273102 4.436 5.422 11.090 0.7101 -0.2895 -0.6173 2666TIP3 H173103 4.421 5.494 11.028 -1.1284 0.1019 0.2169 2666TIP3 H273104 4.462 5.465 11.171 -0.1816 -0.5684 -0.1748 2667TIP3 OH273105 10.462 11.007 3.080 -0.1891 0.0237 0.5171 2667TIP3 H173106 10.434 10.920 3.106 -2.3907 0.7237 0.7447 2667TIP3 H273107 10.515 10.993 3.002 -1.6781 -1.4679 -0.3086 2668TIP3 OH273108 3.461 1.567 11.737 -0.0706 -0.4817 0.0885 2668TIP3 H173109 3.485 1.500 11.672 -0.7560 -0.2708 -0.3929 2668TIP3 H273110 3.368 1.581 11.723 -0.0554 0.1478 0.5936 2669TIP3 OH273111 4.187 3.431 11.772 0.3816 0.3746 -0.0864 2669TIP3 H173112 4.221 3.520 11.772 -0.4010 0.6786 0.2900 2669TIP3 H273113 4.111 3.433 11.715 -0.3795 0.2507 0.8885 2670TIP3 OH273114 10.910 0.447 14.172 0.0983 -0.3222 -0.5829 2670TIP3 H173115 10.874 0.529 14.138 0.4260 -0.9048 -2.4519 2670TIP3 H273116 10.848 0.380 14.145 -0.4368 -0.6905 1.3712 2671TIP3 OH273117 6.168 6.742 13.921 -0.1104 0.7254 -0.2484 2671TIP3 H173118 6.190 6.674 13.858 0.6209 1.4721 -0.8306 2671TIP3 H273119 6.252 6.787 13.938 -0.2270 0.3742 1.4682 2672TIP3 OH273120 4.135 5.520 9.883 -0.7244 -0.6606 -0.2977 2672TIP3 H173121 4.135 5.433 9.923 -0.7844 -1.5746 -2.1814 2672TIP3 H273122 4.206 5.517 9.818 -0.2090 0.9753 0.1401 2673TIP3 OH273123 5.622 11.980 0.538 -0.0764 -0.4531 -0.2436 2673TIP3 H173124 5.697 12.038 0.527 -1.6903 1.4129 -2.3112 2673TIP3 H273125 5.619 11.929 0.457 -1.2223 -0.2826 -0.3177 2674TIP3 OH273126 3.533 5.935 9.821 -0.1890 0.5015 0.1584 2674TIP3 H173127 3.471 5.915 9.891 -3.2612 1.5602 -2.0274 2674TIP3 H273128 3.518 5.866 9.756 0.7908 0.8818 -0.4911 2675TIP3 OH273129 0.386 5.528 12.775 0.0007 -0.5213 -0.2454 2675TIP3 H173130 0.345 5.485 12.850 0.9889 1.3192 1.4440 2675TIP3 H273131 0.399 5.458 12.711 0.5144 -2.5080 1.8961 2676TIP3 OH273132 9.806 9.829 9.165 -0.0471 -0.0751 -0.1856 2676TIP3 H173133 9.717 9.821 9.202 -0.4311 2.0853 -0.5011 2676TIP3 H273134 9.792 9.859 9.076 0.9935 1.7643 0.2242 2677TIP3 OH273135 9.430 11.048 11.464 -0.1061 0.6166 0.0643 2677TIP3 H173136 9.521 11.021 11.476 0.6549 3.4586 1.6853 2677TIP3 H273137 9.389 11.037 11.550 -0.7684 1.0826 -0.1828 2678TIP3 OH273138 10.100 2.466 3.962 0.2151 -0.3255 0.5577 2678TIP3 H173139 10.035 2.522 3.922 1.6736 1.1374 0.1272 2678TIP3 H273140 10.170 2.460 3.897 -0.6966 -4.3935 -0.3265 2679TIP3 OH273141 8.852 11.503 5.037 -0.0040 0.0997 -0.4013 2679TIP3 H173142 8.768 11.502 5.083 0.9447 0.8084 1.4370 2679TIP3 H273143 8.871 11.411 5.018 -0.4185 -0.2289 0.6916 2680TIP3 OH273144 11.492 4.188 11.369 -0.4451 -0.2503 -0.1174 2680TIP3 H173145 11.518 4.177 11.278 3.1004 -1.9745 0.9210 2680TIP3 H273146 11.421 4.125 11.381 0.6971 -1.8347 -1.1833 2681TIP3 OH273147 6.208 1.596 14.012 0.4823 0.3452 -0.2571 2681TIP3 H173148 6.207 1.660 14.084 -0.0869 -0.0353 0.0842 2681TIP3 H273149 6.130 1.617 13.961 0.1400 -0.2469 0.0142 2682TIP3 OH273150 0.880 7.955 0.091 -0.2982 0.2354 0.4506 2682TIP3 H173151 0.884 8.002 0.008 1.0639 1.4099 1.1279 2682TIP3 H273152 0.868 7.864 0.066 -2.0117 0.7899 -0.9391 2683TIP3 OH273153 10.351 8.644 4.525 -1.0890 0.2612 0.1910 2683TIP3 H173154 10.328 8.737 4.531 1.1260 0.8126 1.1137 2683TIP3 H273155 10.396 8.635 4.441 -1.9260 -0.1428 -0.2213 2684TIP3 OH273156 8.402 10.326 10.627 -0.2507 0.1576 -0.0742 2684TIP3 H173157 8.483 10.375 10.646 0.1906 -0.4364 -0.3716 2684TIP3 H273158 8.392 10.268 10.703 -1.3938 1.4718 0.8224 2685TIP3 OH273159 3.868 2.569 12.321 0.6811 -0.1619 -0.0899 2685TIP3 H173160 3.903 2.568 12.232 -0.9529 -0.5609 -0.7842 2685TIP3 H273161 3.775 2.545 12.310 0.1140 1.0677 1.5733 2686TIP3 OH273162 3.282 6.791 13.195 -0.0416 0.3172 0.1905 2686TIP3 H173163 3.290 6.880 13.160 0.1372 -0.1403 -0.9670 2686TIP3 H273164 3.211 6.752 13.145 -0.4939 -0.0328 1.0764 2687TIP3 OH273165 4.785 3.432 2.695 0.2718 -0.0866 0.2152 2687TIP3 H173166 4.808 3.440 2.602 1.1181 1.1291 0.4984 2687TIP3 H273167 4.760 3.340 2.705 0.0541 -0.2227 -1.2339 2688TIP3 OH273168 12.128 4.366 14.019 -0.3223 -0.0109 -0.1048 2688TIP3 H173169 12.117 4.457 14.047 1.0663 0.6080 -1.3980 2688TIP3 H273170 12.123 4.370 13.923 -0.3873 -1.3178 -0.1722 2689TIP3 OH273171 6.859 11.168 4.426 0.2278 -0.0519 -0.0572 2689TIP3 H173172 6.868 11.203 4.515 0.1636 0.5990 -0.3067 2689TIP3 H273173 6.894 11.236 4.369 -0.9652 0.1038 -0.6295 2690TIP3 OH273174 1.751 4.642 2.629 0.2633 -0.2111 -0.1883 2690TIP3 H173175 1.706 4.703 2.687 0.0497 -0.1873 -0.3798 2690TIP3 H273176 1.772 4.567 2.685 2.5657 0.9498 0.6504 2691TIP3 OH273177 8.411 5.229 0.881 0.2041 -0.3543 0.0104 2691TIP3 H173178 8.376 5.260 0.797 0.0132 1.0949 0.5914 2691TIP3 H273179 8.351 5.160 0.908 1.2487 -2.0858 -1.8509 2692TIP3 OH273180 6.495 1.272 9.534 -0.2674 -0.0328 -0.6850 2692TIP3 H173181 6.491 1.359 9.495 -0.1884 0.5790 0.6363 2692TIP3 H273182 6.415 1.265 9.586 -0.5384 -0.9631 -1.2001 2693TIP3 OH273183 2.445 9.160 12.303 -0.5497 0.3899 0.5504 2693TIP3 H173184 2.362 9.149 12.258 -0.9600 1.1496 1.0907 2693TIP3 H273185 2.469 9.071 12.331 -1.2636 0.1858 0.5423 2694TIP3 OH273186 10.887 6.434 9.593 -0.3745 -0.2287 -0.6764 2694TIP3 H173187 10.811 6.387 9.558 -2.6160 0.2889 2.9588 2694TIP3 H273188 10.854 6.522 9.613 1.8921 0.8017 -1.1438 2695TIP3 OH273189 3.492 1.585 12.229 -0.3041 -0.5435 0.1094 2695TIP3 H173190 3.397 1.594 12.235 -0.2853 -0.0939 -0.2026 2695TIP3 H273191 3.507 1.496 12.199 -0.6654 -0.2685 -0.9027 2696TIP3 OH273192 9.904 7.523 10.256 0.6850 -0.0192 0.2039 2696TIP3 H173193 9.898 7.516 10.351 1.2319 1.3651 0.3678 2696TIP3 H273194 9.854 7.449 10.223 -1.2905 0.6513 1.5426 2697TIP3 OH273195 6.808 5.229 9.769 -0.8738 0.2009 -0.3146 2697TIP3 H173196 6.827 5.139 9.741 0.3742 -0.1953 1.6120 2697TIP3 H273197 6.772 5.219 9.857 -0.2821 1.6064 0.1062 2698TIP3 OH273198 4.194 8.352 3.494 -0.2831 -0.4264 -0.2318 2698TIP3 H173199 4.206 8.277 3.436 -2.1822 -0.8982 -0.0533 2698TIP3 H273200 4.176 8.425 3.435 -1.4657 -0.7517 -0.2909 2699TIP3 OH273201 2.742 7.511 3.534 0.4449 0.2562 0.4299 2699TIP3 H173202 2.661 7.513 3.483 0.7588 -0.1415 -0.0898 2699TIP3 H273203 2.714 7.530 3.623 0.0258 2.1141 -0.0526 2700TIP3 OH273204 8.990 8.085 11.112 -0.7043 -0.1869 0.3271 2700TIP3 H173205 8.941 8.162 11.139 -0.8879 -0.3141 0.3610 2700TIP3 H273206 8.958 8.015 11.170 0.4501 0.0157 1.2512 2701TIP3 OH273207 9.293 0.316 4.602 0.7845 -0.4903 -0.2742 2701TIP3 H173208 9.292 0.412 4.605 -0.4490 -0.4639 -1.0516 2701TIP3 H273209 9.246 0.289 4.681 0.3831 -0.4372 -0.4938 2702TIP3 OH273210 5.692 5.252 2.436 -0.4417 -0.2438 0.1583 2702TIP3 H173211 5.599 5.265 2.421 -0.4193 0.3621 0.5138 2702TIP3 H273212 5.707 5.160 2.414 -1.5308 -0.9320 2.0716 2703TIP3 OH273213 8.358 2.805 10.820 -0.5334 -0.0828 -0.0907 2703TIP3 H173214 8.411 2.860 10.761 0.3228 -0.4283 0.3370 2703TIP3 H273215 8.299 2.757 10.761 0.2404 -0.3473 -0.6695 2704TIP3 OH273216 10.256 4.273 11.213 -0.4545 0.3963 0.9855 2704TIP3 H173217 10.349 4.271 11.192 -1.1110 0.4619 -2.4950 2704TIP3 H273218 10.234 4.182 11.234 0.3047 0.3339 1.5664 2705TIP3 OH273219 5.233 8.887 14.184 0.0450 -0.1878 -0.1661 2705TIP3 H173220 5.178 8.831 0.005 0.1240 -0.7485 -0.6425 2705TIP3 H273221 5.197 8.877 14.096 -0.2015 0.8538 -0.1898 2706TIP3 OH273222 11.189 7.865 9.065 0.3984 -0.5671 0.1152 2706TIP3 H173223 11.199 7.955 9.036 0.0071 -0.8723 -0.9960 2706TIP3 H273224 11.158 7.872 9.156 0.8793 0.4010 0.2092 2707TIP3 OH273225 2.805 10.230 1.581 0.4368 0.9605 0.6970 2707TIP3 H173226 2.825 10.159 1.520 -0.3295 0.4234 1.0461 2707TIP3 H273227 2.827 10.310 1.534 -1.4387 0.6551 -0.8581 2708TIP3 OH273228 12.200 11.673 3.019 -0.1809 -0.0476 0.1785 2708TIP3 H173229 12.155 11.748 2.980 0.2984 0.2886 0.2610 2708TIP3 H273230 0.032 11.695 3.013 -0.0782 -0.1651 1.1504 2709TIP3 OH273231 3.587 2.592 10.672 0.2833 0.3912 0.0579 2709TIP3 H173232 3.591 2.668 10.731 0.1823 0.9067 -0.5836 2709TIP3 H273233 3.499 2.556 10.687 0.0743 0.8150 -0.1383 2710TIP3 OH273234 0.379 3.353 3.076 0.1206 0.8272 0.1990 2710TIP3 H173235 0.329 3.387 3.002 -0.2872 2.0303 0.9910 2710TIP3 H273236 0.438 3.288 3.038 -0.8890 0.5811 -0.9923 2711TIP3 OH273237 1.295 10.487 12.982 -0.6760 -0.2562 -0.1150 2711TIP3 H173238 1.334 10.566 12.945 -2.0467 0.6227 0.2267 2711TIP3 H273239 1.202 10.494 12.960 -0.7909 -1.9017 -0.2700 2712TIP3 OH273240 0.529 10.402 1.332 0.1839 0.0229 0.0324 2712TIP3 H173241 0.483 10.327 1.294 0.9267 -0.2349 -0.3804 2712TIP3 H273242 0.519 10.392 1.427 0.7008 -0.8777 -0.0018 2713TIP3 OH273243 10.478 3.980 9.198 0.4202 -0.4081 -0.5414 2713TIP3 H173244 10.563 3.955 9.160 0.3719 -1.4904 0.0256 2713TIP3 H273245 10.438 3.897 9.223 -0.6913 0.1187 -0.5355 2714TIP3 OH273246 10.817 11.521 0.541 0.7128 -0.0212 0.0191 2714TIP3 H173247 10.724 11.520 0.519 0.6137 -2.8435 0.1138 2714TIP3 H273248 10.819 11.500 0.635 1.4161 -2.1600 -0.4171 2715TIP3 OH273249 6.644 9.901 0.318 -0.5377 -0.0506 -0.1102 2715TIP3 H173250 6.667 9.954 0.241 -2.3312 -0.6299 -1.1069 2715TIP3 H273251 6.603 9.823 0.281 -0.2378 -0.9561 1.4245 2716TIP3 OH273252 5.715 0.576 1.404 0.1264 0.4440 0.1222 2716TIP3 H173253 5.748 0.577 1.314 -1.6008 -0.2080 -0.5587 2716TIP3 H273254 5.652 0.647 1.408 1.3433 1.5218 1.3388 2717TIP3 OH273255 8.456 6.453 13.479 -0.0053 -0.0818 -0.1761 2717TIP3 H173256 8.552 6.460 13.473 -0.0963 0.4107 -1.1484 2717TIP3 H273257 8.432 6.389 13.412 -0.2024 -1.7534 1.4064 2718TIP3 OH273258 2.722 0.110 2.251 -0.1270 -0.0083 0.5405 2718TIP3 H173259 2.814 0.095 2.273 -0.1282 -0.4094 0.2845 2718TIP3 H273260 2.721 0.193 2.204 0.3034 -0.6952 -0.7116 2719TIP3 OH273261 11.500 11.608 0.290 0.0461 0.0801 -0.1072 2719TIP3 H173262 11.498 11.700 0.317 0.7053 -0.1935 0.9422 2719TIP3 H273263 11.593 11.584 0.294 -0.1653 -0.7396 0.0585 2720TIP3 OH273264 6.951 3.905 2.984 -0.1775 -0.6825 0.3977 2720TIP3 H173265 6.889 3.870 2.920 -1.1457 -0.9276 1.4414 2720TIP3 H273266 6.928 3.998 2.991 -0.3945 -0.7567 0.7244 2721TIP3 OH273267 10.031 11.176 3.873 0.0370 -0.1213 -0.3454 2721TIP3 H173268 9.998 11.245 3.815 0.8156 -0.0857 -0.7513 2721TIP3 H273269 9.979 11.186 3.953 0.8378 1.6518 0.0238 2722TIP3 OH273270 6.330 1.064 8.697 0.3758 0.2403 -0.1020 2722TIP3 H173271 6.350 1.012 8.775 1.2489 -1.4555 -1.3925 2722TIP3 H273272 6.402 1.127 8.692 0.0742 0.6627 0.6901 2723TIP3 OH273273 4.612 1.827 4.736 -0.1755 -0.0643 -0.2044 2723TIP3 H173274 4.533 1.844 4.787 -0.3224 2.5429 -1.1039 2723TIP3 H273275 4.678 1.884 4.776 0.6917 -0.6980 -0.7102 2724TIP3 OH273276 0.394 2.860 2.143 -0.3522 0.1133 -0.1812 2724TIP3 H173277 0.376 2.954 2.142 -2.1007 -0.1915 0.0477 2724TIP3 H273278 0.365 2.828 2.057 0.7272 -0.1501 -0.4647 2725TIP3 OH273279 0.025 8.379 12.902 -0.1811 -0.2706 -0.1433 2725TIP3 H173280 12.193 8.398 12.898 -0.4469 -1.3240 0.6315 2725TIP3 H273281 0.047 8.344 12.815 0.3770 3.5031 -1.7178 2726TIP3 OH273282 3.225 2.404 0.777 -0.5339 0.0249 -0.2721 2726TIP3 H173283 3.171 2.343 0.827 0.6632 -0.0088 1.0345 2726TIP3 H273284 3.225 2.484 0.829 -0.7833 0.6296 -1.1792 2727TIP3 OH273285 0.204 9.304 0.377 0.2585 -0.1781 -0.0173 2727TIP3 H173286 0.188 9.214 0.406 -2.2176 0.2351 0.1264 2727TIP3 H273287 0.268 9.294 0.306 1.0805 -1.8812 0.8800 2728TIP3 OH273288 8.665 5.563 13.996 0.1746 0.4738 -0.0622 2728TIP3 H173289 8.731 5.624 14.028 0.1891 0.1713 0.5118 2728TIP3 H273290 8.712 5.506 13.935 0.0843 1.2385 -0.8567 2729TIP3 OH273291 11.611 1.610 1.653 -0.5346 -0.3311 -0.5571 2729TIP3 H173292 11.609 1.686 1.711 1.5275 0.5203 -1.5143 2729TIP3 H273293 11.520 1.599 1.626 -1.0366 1.1712 0.3879 2730TIP3 OH273294 0.261 8.271 8.901 0.0173 0.2099 0.1963 2730TIP3 H173295 0.298 8.213 8.968 2.1252 1.6451 0.3502 2730TIP3 H273296 0.327 8.274 8.833 -1.0498 0.7114 -0.8512 2731TIP3 OH273297 11.176 6.631 1.139 0.5348 0.0753 0.1602 2731TIP3 H173298 11.247 6.679 1.096 2.5441 -1.0026 2.0584 2731TIP3 H273299 11.221 6.559 1.184 -1.9791 -1.5693 0.1931 2732TIP3 OH273300 6.624 0.483 13.744 -0.1976 0.1817 0.5874 2732TIP3 H173301 6.680 0.522 13.812 0.3540 0.8141 -0.2186 2732TIP3 H273302 6.560 0.551 13.724 0.6006 0.5979 -0.6325 2733TIP3 OH273303 7.800 4.660 10.498 0.4556 -0.0075 0.5094 2733TIP3 H173304 7.779 4.651 10.405 1.3501 -0.6554 0.3608 2733TIP3 H273305 7.863 4.731 10.502 0.0892 0.3137 0.6788 2734TIP3 OH273306 3.405 4.051 4.759 0.3042 -0.1841 0.4290 2734TIP3 H173307 3.375 4.130 4.714 -2.3007 -1.4560 -0.2770 2734TIP3 H273308 3.375 4.062 4.850 1.0946 0.1801 0.6532 2735TIP3 OH273309 0.469 11.217 14.115 0.7688 -0.1619 -0.2488 2735TIP3 H173310 0.374 11.206 14.108 1.0259 -1.6849 -2.3973 2735TIP3 H273311 0.480 11.305 14.152 -1.4498 -0.4722 1.3656 2736TIP3 OH273312 8.383 4.942 3.005 0.0608 0.4334 0.5450 2736TIP3 H173313 8.448 4.895 2.953 -0.9977 0.1953 -0.5955 2736TIP3 H273314 8.434 5.009 3.050 1.0229 0.7166 -0.8762 2737TIP3 OH273315 10.395 3.069 11.482 0.1780 0.4316 -0.2447 2737TIP3 H173316 10.304 3.093 11.498 0.3084 1.9843 -1.6376 2737TIP3 H273317 10.392 3.014 11.404 0.4028 0.1121 -0.0313 2738TIP3 OH273318 10.642 5.188 0.947 -0.1477 0.0452 0.0503 2738TIP3 H173319 10.690 5.249 0.891 -0.0710 0.4915 0.5897 2738TIP3 H273320 10.553 5.223 0.950 0.0724 0.5634 0.9559 2739TIP3 OH273321 9.733 8.601 12.825 -0.1206 0.2848 -0.4573 2739TIP3 H173322 9.653 8.574 12.871 -0.0288 -1.7716 -1.3993 2739TIP3 H273323 9.753 8.528 12.767 1.3547 1.6087 -1.7058 2740TIP3 OH273324 6.203 8.094 2.279 0.2181 0.1704 0.3031 2740TIP3 H173325 6.262 8.137 2.217 0.3551 -0.7407 -0.2284 2740TIP3 H273326 6.163 8.165 2.328 2.4413 0.8037 1.3433 2741TIP3 OH273327 8.329 3.128 3.159 0.1085 -0.3217 0.1906 2741TIP3 H173328 8.307 3.054 3.101 0.8692 -1.6391 1.5174 2741TIP3 H273329 8.251 3.139 3.213 0.8848 -1.9066 1.7286 2742TIP3 OH273330 3.760 8.238 11.592 -0.1726 -0.0690 -0.2056 2742TIP3 H173331 3.806 8.281 11.665 -1.4138 1.5110 -0.3047 2742TIP3 H273332 3.829 8.193 11.543 0.7112 -1.1159 1.8705 2743TIP3 OH273333 6.628 9.762 9.546 -0.1405 -0.0862 0.3775 2743TIP3 H173334 6.642 9.781 9.453 -0.9178 -1.3696 -0.0236 2743TIP3 H273335 6.628 9.848 9.588 0.3413 0.5025 -0.7907 2744TIP3 OH273336 0.351 1.995 3.117 -1.0472 -0.5666 -0.8040 2744TIP3 H173337 0.432 1.948 3.135 -0.3706 0.8949 0.1196 2744TIP3 H273338 0.333 1.978 3.025 0.3651 -0.8144 -1.0439 2745TIP3 OH273339 7.337 12.179 9.851 0.2932 0.2992 -0.1079 2745TIP3 H173340 7.295 12.243 9.908 -0.7338 -1.0628 0.7156 2745TIP3 H273341 7.430 12.183 9.875 0.0005 0.3342 1.0847 2746TIP3 OH273342 0.578 2.227 10.549 0.0264 -0.1849 0.0969 2746TIP3 H173343 0.622 2.163 10.605 1.7209 -0.0967 -1.0232 2746TIP3 H273344 0.604 2.312 10.585 0.9297 -0.1315 -0.6334 2747TIP3 OH273345 11.582 8.219 11.362 -0.1531 0.4468 -0.6967 2747TIP3 H173346 11.549 8.137 11.399 0.2514 1.1519 1.3302 2747TIP3 H273347 11.509 8.280 11.371 -0.4173 0.3894 -2.1047 2748TIP3 OH273348 10.952 3.993 4.204 -0.6594 0.2841 -0.0117 2748TIP3 H173349 10.965 4.076 4.248 -0.3342 -0.2908 1.0075 2748TIP3 H273350 11.028 3.940 4.229 -0.8249 -0.2965 -0.6903 2749TIP3 OH273351 9.834 5.707 13.327 0.1704 -0.1972 -0.1537 2749TIP3 H173352 9.739 5.696 13.320 0.4309 -3.1895 -0.3361 2749TIP3 H273353 9.851 5.710 13.421 -0.1428 1.4912 -0.1177 2750TIP3 OH273354 7.504 4.634 13.540 0.4603 0.2339 0.5002 2750TIP3 H173355 7.539 4.715 13.576 -0.9548 0.4369 1.4828 2750TIP3 H273356 7.496 4.575 13.615 -0.4054 -0.1280 0.1374 2751TIP3 OH273357 9.306 4.533 11.475 0.5247 0.0410 -0.3776 2751TIP3 H173358 9.396 4.501 11.486 1.0804 1.5921 -0.2158 2751TIP3 H273359 9.270 4.478 11.405 1.7493 -0.2815 -0.7896 2752TIP3 OH273360 4.655 4.362 2.932 -0.1889 -0.0839 -0.3164 2752TIP3 H173361 4.628 4.369 3.024 0.5249 0.0541 -0.1104 2752TIP3 H273362 4.747 4.339 2.936 -0.7512 -2.7848 -0.9911 2753TIP3 OH273363 5.451 6.077 4.373 1.2217 -0.5947 -0.0031 2753TIP3 H173364 5.469 6.110 4.285 1.0792 0.9708 0.5263 2753TIP3 H273365 5.478 5.985 4.370 4.6218 0.2806 -0.6996 2754TIP3 OH273366 6.104 11.505 12.050 0.4778 -0.2337 -0.3889 2754TIP3 H173367 6.138 11.481 12.137 2.4654 2.0376 -0.4142 2754TIP3 H273368 6.042 11.576 12.068 2.2658 1.5515 -0.8122 2755TIP3 OH273369 7.029 9.052 2.116 0.1066 0.4154 -0.2055 2755TIP3 H173370 7.068 8.967 2.132 -2.5809 -0.7187 1.0247 2755TIP3 H273371 7.058 9.106 2.190 -1.0407 -0.5825 1.0221 2756TIP3 OH273372 12.015 10.664 1.105 0.5907 0.4796 0.3375 2756TIP3 H173373 12.098 10.658 1.059 -0.0187 0.5493 -0.8214 2756TIP3 H273374 12.026 10.737 1.165 1.5259 0.1678 0.5500 2757TIP3 OH273375 3.060 4.512 0.113 -0.7100 -0.5779 -0.1169 2757TIP3 H173376 3.116 4.552 0.046 -0.3147 -2.3607 -0.9210 2757TIP3 H273377 3.108 4.521 0.194 0.4293 -1.3882 -0.6705 2758TIP3 OH273378 12.162 6.873 4.431 0.6189 -0.3625 -0.3358 2758TIP3 H173379 12.126 6.959 4.408 0.7766 -0.5102 -1.1801 2758TIP3 H273380 12.156 6.823 4.350 -2.8332 -2.3604 0.9349 2759TIP3 OH273381 0.739 1.500 3.601 0.1088 -0.1742 0.3963 2759TIP3 H173382 0.739 1.592 3.627 -0.5085 -0.0486 -0.0048 2759TIP3 H273383 0.810 1.460 3.652 -0.5101 0.2261 1.6129 2760TIP3 OH273384 7.231 0.787 14.129 0.1522 0.2132 -0.2255 2760TIP3 H173385 7.233 0.828 14.216 -0.4250 0.4278 -0.3099 2760TIP3 H273386 7.289 0.711 14.137 -1.1124 -0.6839 0.8153 2761TIP3 OH273387 1.662 2.053 2.576 0.3611 -0.0218 0.3056 2761TIP3 H173388 1.718 2.023 2.648 1.4254 0.9551 -0.0618 2761TIP3 H273389 1.590 1.991 2.573 -0.2657 0.4691 2.8653 2762TIP3 OH273390 6.875 6.702 0.565 -0.1086 -0.0191 -0.5131 2762TIP3 H173391 6.830 6.785 0.579 -1.7115 -0.8746 -0.2973 2762TIP3 H273392 6.942 6.721 0.499 0.1409 1.6097 0.1669 2763TIP3 OH273393 0.644 0.517 5.125 -0.2255 -0.2184 -1.1164 2763TIP3 H173394 0.708 0.584 5.148 0.7328 -0.9741 -1.5330 2763TIP3 H273395 0.635 0.464 5.204 -2.3861 1.4408 -0.1435 2764TIP3 OH273396 1.224 6.065 4.769 -0.5009 -0.0027 -0.0045 2764TIP3 H173397 1.234 5.983 4.818 -1.6788 1.0480 2.1618 2764TIP3 H273398 1.242 6.134 4.833 0.2182 1.4710 -1.7047 2765TIP3 OH273399 1.173 2.550 2.898 0.9113 0.2149 0.2609 2765TIP3 H173400 1.241 2.490 2.867 1.2046 0.7881 -0.2357 2765TIP3 H273401 1.148 2.600 2.820 1.4977 1.5303 0.8818 2766TIP3 OH273402 1.146 3.747 2.425 0.2193 0.1817 0.0728 2766TIP3 H173403 1.115 3.732 2.514 -1.5750 0.5099 -0.4656 2766TIP3 H273404 1.166 3.659 2.392 3.9451 0.1991 1.7396 2767TIP3 OH273405 2.639 12.115 2.009 0.1341 -0.0737 -0.4541 2767TIP3 H173406 2.711 12.165 1.970 -0.3215 0.2897 -0.8494 2767TIP3 H273407 2.586 12.181 2.055 0.1445 -0.3618 -0.0248 2768TIP3 OH273408 7.864 2.931 14.022 -0.0702 0.3260 0.3260 2768TIP3 H173409 7.839 2.841 14.044 0.0011 -0.1784 -1.4401 2768TIP3 H273410 7.819 2.948 13.939 0.2782 1.7759 0.4033 2769TIP3 OH273411 5.224 1.415 0.037 -0.6164 0.3415 0.1196 2769TIP3 H173412 5.207 1.343 14.210 1.3139 0.8952 -1.1824 2769TIP3 H273413 5.154 1.479 0.018 -2.2114 -1.0205 1.1381 2770TIP3 OH273414 1.954 11.562 10.743 -0.1731 -0.8009 -1.0058 2770TIP3 H173415 1.993 11.634 10.792 -1.5079 -0.5554 -0.2332 2770TIP3 H273416 2.011 11.487 10.761 -1.1518 -0.9917 1.8843 2771TIP3 OH273417 8.515 9.046 14.144 0.2353 0.2941 0.0885 2771TIP3 H173418 8.443 9.072 14.086 -0.3266 0.4399 0.8474 2771TIP3 H273419 8.590 9.095 14.110 0.2756 -0.7431 -1.4356 2772TIP3 OH273420 5.468 3.946 9.623 0.0117 0.0701 0.1541 2772TIP3 H173421 5.527 4.022 9.619 1.1170 -0.6875 1.2275 2772TIP3 H273422 5.445 3.939 9.716 0.0231 -0.9752 0.0874 2773TIP3 OH273423 5.218 8.626 3.151 0.1966 0.6100 -0.1806 2773TIP3 H173424 5.124 8.644 3.148 0.2186 1.0708 1.1017 2773TIP3 H273425 5.224 8.538 3.190 0.3086 0.9644 0.6259 2774TIP3 OH273426 4.334 8.123 11.439 -0.1617 0.5415 -0.2171 2774TIP3 H173427 4.414 8.070 11.432 -0.4564 0.0917 -0.1989 2774TIP3 H273428 4.318 8.128 11.534 0.1764 1.1383 -0.1860 2775TIP3 OH273429 12.063 8.451 13.176 -0.0161 -0.7702 0.0129 2775TIP3 H173430 12.052 8.381 13.110 -1.0131 -0.6208 0.0024 2775TIP3 H273431 12.110 8.520 13.130 -0.2412 -0.8840 -0.3945 2776TIP3 OH273432 7.668 1.101 3.195 -0.4140 0.4549 0.0566 2776TIP3 H173433 7.669 1.010 3.165 -2.2721 0.6455 -0.6949 2776TIP3 H273434 7.750 1.111 3.243 -1.3086 -2.3524 2.4178 2777TIP3 OH273435 6.290 5.426 0.024 -0.4531 -0.5456 0.4748 2777TIP3 H173436 6.266 5.424 14.164 0.3653 -0.4200 0.2565 2777TIP3 H273437 6.340 5.345 0.037 -2.2631 -1.5906 1.2913 2778TIP3 OH273438 7.444 6.564 13.234 0.0291 0.2000 0.4002 2778TIP3 H173439 7.351 6.554 13.212 -0.2300 2.6426 -0.0114 2778TIP3 H273440 7.485 6.590 13.152 1.2338 -1.4535 0.4402 2779TIP3 OH273441 3.437 7.325 1.890 0.1020 0.1988 -0.2314 2779TIP3 H173442 3.506 7.386 1.860 -0.2910 0.0851 -1.4383 2779TIP3 H273443 3.475 7.238 1.878 -0.5786 0.0905 -1.8783 2780TIP3 OH273444 2.864 10.160 10.692 -0.0084 0.3709 -0.2633 2780TIP3 H173445 2.848 10.255 10.696 2.3491 0.8833 -1.1706 2780TIP3 H273446 2.901 10.145 10.605 -0.3571 -1.3981 -0.1426 2781TIP3 OH273447 0.433 3.982 1.697 0.3405 0.1407 0.6203 2781TIP3 H173448 0.345 3.958 1.669 0.7999 -0.6593 -0.1938 2781TIP3 H273449 0.421 4.019 1.784 -0.7224 -0.5574 0.7910 2782TIP3 OH273450 2.082 10.200 4.564 -0.6286 0.2101 1.0002 2782TIP3 H173451 2.010 10.263 4.564 -1.0702 -0.2024 3.4550 2782TIP3 H273452 2.136 10.225 4.639 1.1789 -0.2014 -0.1139 2783TIP3 OH273453 7.103 12.159 3.592 0.3870 0.2796 0.7048 2783TIP3 H173454 7.131 12.093 3.529 -1.4252 1.3053 -1.3209 2783TIP3 H273455 7.180 12.214 3.605 1.0015 -0.3775 -0.0451 2784TIP3 OH273456 11.413 7.610 9.499 0.5353 0.0065 0.2373 2784TIP3 H173457 11.477 7.673 9.533 -0.8767 1.2962 0.5926 2784TIP3 H273458 11.328 7.645 9.526 -0.4840 -0.4806 -2.1099 2785TIP3 OH273459 10.622 6.684 8.755 -0.0725 -0.7826 -0.2152 2785TIP3 H173460 10.596 6.684 8.847 -1.5929 -0.4709 -0.6276 2785TIP3 H273461 10.604 6.774 8.725 -1.3101 -1.3554 -1.2701 2786TIP3 OH273462 7.770 11.283 9.585 0.1990 -0.2255 0.2976 2786TIP3 H173463 7.841 11.328 9.630 -0.7601 -0.7667 2.4705 2786TIP3 H273464 7.697 11.345 9.588 -0.3999 -0.9378 1.1347 2787TIP3 OH273465 6.125 3.667 1.758 0.6243 -0.2203 -0.0642 2787TIP3 H173466 6.127 3.580 1.720 -1.2768 -0.5033 0.3935 2787TIP3 H273467 6.141 3.726 1.684 0.6171 -0.8907 -0.6051 2788TIP3 OH273468 4.983 5.771 2.828 0.5816 -0.1173 0.2827 2788TIP3 H173469 4.950 5.743 2.742 0.1502 -1.9603 0.9999 2788TIP3 H273470 5.008 5.689 2.872 -0.2577 0.6539 2.3335 2789TIP3 OH273471 3.987 9.163 9.272 0.3836 0.0788 0.1887 2789TIP3 H173472 3.936 9.090 9.307 0.4938 0.6614 1.6317 2789TIP3 H273473 3.944 9.184 9.189 -1.2010 -0.0343 0.9268 2790TIP3 OH273474 8.317 1.354 12.905 -0.7524 0.1490 0.2540 2790TIP3 H173475 8.295 1.296 12.978 -0.6005 0.2060 0.3453 2790TIP3 H273476 8.323 1.296 12.829 -2.1431 0.2451 0.0352 2791TIP3 OH273477 3.534 9.338 11.465 0.1176 0.2546 0.1696 2791TIP3 H173478 3.538 9.245 11.489 -1.8911 0.0744 -0.0274 2791TIP3 H273479 3.519 9.338 11.371 -0.1945 0.7658 0.2185 2792TIP3 OH273480 11.840 1.005 13.477 -0.1184 -0.1990 0.7869 2792TIP3 H173481 11.849 1.098 13.497 -0.6550 -0.1734 0.9349 2792TIP3 H273482 11.907 0.962 13.531 0.0547 0.0879 0.8020 2793TIP3 OH273483 8.153 3.273 1.636 -0.8935 0.5461 0.0264 2793TIP3 H173484 8.192 3.237 1.556 1.5488 1.3946 0.7668 2793TIP3 H273485 8.071 3.224 1.646 0.3645 -2.0094 -1.1585 2794TIP3 OH273486 10.145 4.576 10.468 0.1995 0.7474 0.1261 2794TIP3 H173487 10.077 4.522 10.428 0.4877 -1.9444 2.8617 2794TIP3 H273488 10.215 4.579 10.403 -0.2218 -1.4960 -0.5185 2795TIP3 OH273489 11.955 7.192 9.919 -0.3421 -0.6048 0.0068 2795TIP3 H173490 11.862 7.202 9.903 -0.6334 -1.4787 1.0271 2795TIP3 H273491 11.962 7.114 9.976 0.9271 -0.1097 0.5811 2796TIP3 OH273492 4.145 0.189 9.967 -0.4158 -0.2728 0.1252 2796TIP3 H173493 4.183 0.111 10.008 0.6968 0.3572 0.3560 2796TIP3 H273494 4.067 0.157 9.922 -0.2600 -1.4286 0.6241 2797TIP3 OH273495 8.376 9.695 10.129 0.5676 -0.8093 0.1619 2797TIP3 H173496 8.306 9.669 10.069 -0.1341 0.7624 0.2413 2797TIP3 H273497 8.457 9.675 10.082 0.0915 -2.2611 -0.1053 2798TIP3 OH273498 5.902 2.080 2.604 0.8157 -0.3412 0.0242 2798TIP3 H173499 5.839 2.008 2.612 -0.8196 1.1633 1.5258 2798TIP3 H273500 5.917 2.109 2.694 3.1208 -0.1467 -0.3669 2799TIP3 OH273501 7.989 2.897 11.580 -0.2942 -0.2056 0.2527 2799TIP3 H173502 7.930 2.900 11.504 0.5722 -1.7143 -0.5407 2799TIP3 H273503 7.952 2.828 11.635 0.6006 -1.0698 -0.1865 2800TIP3 OH273504 5.731 11.537 3.147 0.1946 -0.3088 0.2985 2800TIP3 H173505 5.660 11.527 3.083 -0.6399 -2.7582 1.4647 2800TIP3 H273506 5.809 11.507 3.100 -0.4899 -2.5391 0.4748 2801TIP3 OH273507 2.812 8.588 10.109 0.0363 0.3207 -0.5219 2801TIP3 H173508 2.731 8.537 10.108 0.3244 -0.1717 0.2522 2801TIP3 H273509 2.864 8.554 10.037 0.3641 -0.7258 0.1889 2802TIP3 OH273510 3.272 10.804 2.776 0.1511 -0.9122 -0.0449 2802TIP3 H173511 3.320 10.799 2.694 1.1882 0.0776 0.4829 2802TIP3 H273512 3.281 10.716 2.814 0.5237 -1.0732 -0.4962 2803TIP3 OH273513 6.171 11.027 12.835 0.4223 -0.6550 -0.3354 2803TIP3 H173514 6.138 11.111 12.867 0.0913 -0.5627 -0.9015 2803TIP3 H273515 6.250 11.010 12.887 0.3864 -0.0861 -0.0929 2804TIP3 OH273516 1.243 4.865 4.405 -0.4792 0.2960 -0.2917 2804TIP3 H173517 1.328 4.880 4.364 -0.4970 2.4535 0.3467 2804TIP3 H273518 1.194 4.946 4.391 -1.3871 0.1839 1.7720 2805TIP3 OH273519 1.497 1.067 1.124 -0.4589 -0.0862 0.0560 2805TIP3 H173520 1.441 1.118 1.065 0.3048 1.7378 0.8161 2805TIP3 H273521 1.438 1.035 1.192 -1.1072 -1.0399 -0.9220 2806TIP3 OH273522 0.910 5.935 13.229 0.0900 -0.2306 -0.1136 2806TIP3 H173523 0.962 6.013 13.249 -0.1941 -0.1902 0.4957 2806TIP3 H273524 0.836 5.967 13.178 -1.4725 0.3454 2.3424 2807TIP3 OH273525 10.017 4.424 4.288 -0.6134 0.0888 -0.2894 2807TIP3 H173526 10.054 4.343 4.324 -1.4676 0.8204 2.5368 2807TIP3 H273527 9.934 4.398 4.250 -1.3033 -0.3034 1.3948 2808TIP3 OH273528 1.557 2.356 14.060 0.6000 0.6424 -0.0534 2808TIP3 H173529 1.579 2.449 14.064 0.3120 0.7687 -1.0234 2808TIP3 H273530 1.498 2.349 13.985 1.3919 -0.4703 -0.5940 2809TIP3 OH273531 8.207 4.118 2.358 0.8110 0.3157 -0.3011 2809TIP3 H173532 8.250 4.054 2.301 -0.9812 -0.0326 -1.3055 2809TIP3 H273533 8.188 4.069 2.438 -1.6626 -0.8589 -1.5144 2810TIP3 OH273534 12.232 6.533 5.833 0.0840 0.0598 0.0293 2810TIP3 H173535 0.039 6.567 5.891 -1.1111 -0.0223 1.5692 2810TIP3 H273536 12.177 6.610 5.814 -1.2920 -0.4603 1.6125 2811TIP3 OH273537 1.417 10.193 0.096 -0.2891 -0.2118 0.5479 2811TIP3 H173538 1.448 10.217 0.184 3.3725 -0.3764 -0.5540 2811TIP3 H273539 1.422 10.274 0.046 -2.4747 -0.0910 0.4460 2812TIP3 OH273540 3.920 3.894 4.683 0.0780 0.8516 0.0905 2812TIP3 H173541 3.840 3.895 4.735 -0.2715 0.9951 -0.4569 2812TIP3 H273542 3.982 3.843 4.737 -1.3125 -2.1216 -0.8719 2813TIP3 OH273543 5.908 6.011 11.252 -0.6070 -0.1808 1.1372 2813TIP3 H173544 5.841 6.016 11.319 -1.3910 -0.0819 0.3636 2813TIP3 H273545 5.873 5.952 11.186 -0.3952 0.6678 0.2294 2814TIP3 OH273546 10.699 8.735 4.703 -0.6144 0.1619 0.2259 2814TIP3 H173547 10.740 8.766 4.622 0.6657 1.1847 1.2033 2814TIP3 H273548 10.673 8.815 4.748 -1.3779 -0.3976 0.7904 2815TIP3 OH273549 9.086 7.961 0.292 -0.2232 0.3355 0.7388 2815TIP3 H173550 9.085 8.032 0.227 -0.1647 -1.3689 -1.2406 2815TIP3 H273551 9.177 7.953 0.317 -0.1720 0.7152 0.6785 2816TIP3 OH273552 2.703 8.204 3.487 0.3783 -0.0554 -0.0005 2816TIP3 H173553 2.697 8.121 3.439 0.5458 0.1481 -0.3731 2816TIP3 H273554 2.786 8.198 3.533 0.5278 0.0306 -0.2602 2817TIP3 OH273555 4.605 9.509 9.458 0.3151 0.0314 -0.1886 2817TIP3 H173556 4.554 9.451 9.401 -1.9690 1.2015 0.5574 2817TIP3 H273557 4.639 9.577 9.399 0.6817 -0.5184 -0.6217 2818TIP3 OH273558 2.652 8.093 10.862 0.2048 -0.2468 0.2785 2818TIP3 H173559 2.609 8.105 10.946 -0.0417 -1.0585 0.2738 2818TIP3 H273560 2.585 8.057 10.805 0.6621 -0.7418 0.0423 2819TIP3 OH273561 0.588 7.305 11.414 0.0458 -0.3914 -0.8110 2819TIP3 H173562 0.532 7.380 11.394 0.7412 0.1418 -0.7967 2819TIP3 H273563 0.530 7.229 11.407 -0.3872 0.0220 -2.1267 2820TIP3 OH273564 4.834 4.635 1.021 0.1311 0.3181 -0.6450 2820TIP3 H173565 4.839 4.713 0.965 -0.3182 -1.1422 -2.8089 2820TIP3 H273566 4.888 4.570 0.977 0.5879 -0.6002 1.1895 2821TIP3 OH273567 4.568 7.482 10.318 0.4692 0.1582 0.1351 2821TIP3 H173568 4.510 7.407 10.333 2.0830 -1.4689 -1.2922 2821TIP3 H273569 4.656 7.445 10.320 1.2948 1.8596 -1.4678 2822TIP3 OH273570 8.264 6.062 11.537 0.1047 -0.4644 0.1964 2822TIP3 H173571 8.220 6.077 11.453 -0.6859 -1.5881 0.3802 2822TIP3 H273572 8.327 6.133 11.544 -1.8431 1.3657 0.0436 2823TIP3 OH273573 1.566 3.819 1.896 -0.3565 0.0810 0.2330 2823TIP3 H173574 1.631 3.826 1.966 -0.7962 -0.1160 0.6713 2823TIP3 H273575 1.510 3.746 1.922 1.3853 -2.1744 -1.9623 2824TIP3 OH273576 8.860 9.857 12.768 -0.0695 -0.1865 0.4651 2824TIP3 H173577 8.860 9.917 12.843 -0.2076 -0.9819 1.1171 2824TIP3 H273578 8.797 9.788 12.792 0.6523 -1.0024 0.0681 2825TIP3 OH273579 8.193 8.549 13.629 0.0349 0.2481 -0.0069 2825TIP3 H173580 8.288 8.542 13.641 -0.0514 0.1780 0.7431 2825TIP3 H273581 8.179 8.527 13.537 0.5826 -1.5588 0.2811 2826TIP3 OH273582 6.340 2.248 12.943 -0.1339 -0.7021 0.2838 2826TIP3 H173583 6.368 2.276 12.856 -2.4680 -0.7866 -0.5482 2826TIP3 H273584 6.345 2.152 12.939 -1.2392 -0.7557 -0.1497 2827TIP3 OH273585 6.872 6.012 10.690 -0.0486 0.6836 0.1317 2827TIP3 H173586 6.932 6.057 10.631 -0.4019 0.5905 -0.2986 2827TIP3 H273587 6.918 6.011 10.774 0.7331 0.2390 -0.2916 2828TIP3 OH273588 8.641 10.153 13.819 0.3144 -0.4424 -0.4350 2828TIP3 H173589 8.696 10.075 13.823 -0.2277 -0.8337 -0.6394 2828TIP3 H273590 8.696 10.222 13.857 0.9545 -0.8253 -0.6478 2829TIP3 OH273591 6.228 3.195 10.190 0.5095 0.0022 -0.0507 2829TIP3 H173592 6.188 3.175 10.275 -0.9115 1.2165 -0.3925 2829TIP3 H273593 6.304 3.137 10.186 -0.0826 -0.9740 1.5079 2830TIP3 OH273594 6.372 0.620 11.072 0.1738 0.4977 -0.2429 2830TIP3 H173595 6.452 0.588 11.114 0.3299 2.1171 0.7912 2830TIP3 H273596 6.306 0.615 11.141 -0.1399 0.9926 -0.5024 2831TIP3 OH273597 10.264 2.063 4.665 0.7060 0.1758 -0.2132 2831TIP3 H173598 10.338 2.083 4.608 0.4774 2.3745 0.1396 2831TIP3 H273599 10.296 2.081 4.754 -0.0051 0.3886 0.0086 2832TIP3 OH273600 2.974 10.584 10.980 0.0786 -0.0698 -0.4082 2832TIP3 H173601 2.962 10.676 10.955 -1.6132 0.1979 1.1994 2832TIP3 H273602 3.048 10.555 10.927 0.0656 1.9430 -1.6505 2833TIP3 OH273603 10.571 6.351 13.939 -0.2963 -0.0684 0.2152 2833TIP3 H173604 10.528 6.391 14.014 0.3412 0.4883 0.2948 2833TIP3 H273605 10.504 6.349 13.870 -1.5025 -2.2851 1.3081 2834TIP3 OH273606 5.108 6.857 12.940 -0.0697 -0.0191 -0.4765 2834TIP3 H173607 5.070 6.934 12.983 2.3500 0.1637 1.5891 2834TIP3 H273608 5.093 6.871 12.847 -1.5441 1.8910 -0.0049 2835TIP3 OH273609 3.721 8.867 5.369 -0.3775 0.3207 -0.1561 2835TIP3 H173610 3.642 8.842 5.418 -0.1415 1.5935 0.9003 2835TIP3 H273611 3.691 8.876 5.279 -0.5487 -3.4671 -0.6703 2836TIP3 OH273612 11.983 11.520 13.366 -0.1631 0.4326 -0.2944 2836TIP3 H173613 11.893 11.528 13.397 -0.1669 -1.3525 0.2416 2836TIP3 H273614 11.997 11.426 13.355 0.9457 0.7918 -2.4717 2837TIP3 OH273615 5.955 9.215 3.780 -0.1151 -1.0250 0.6523 2837TIP3 H173616 5.873 9.186 3.820 -0.4652 -0.7121 0.1704 2837TIP3 H273617 5.954 9.176 3.692 -1.3011 1.5716 -0.5992 2838TIP3 OH273618 9.968 8.917 3.760 0.1582 -0.7513 -0.8452 2838TIP3 H173619 9.931 8.850 3.817 0.4887 -2.1057 -2.1513 2838TIP3 H273620 10.062 8.899 3.759 -0.0318 -2.0960 -3.3395 2839TIP3 OH273621 4.072 0.862 3.945 -0.1057 0.5046 -0.3735 2839TIP3 H173622 3.987 0.847 3.986 -1.1762 1.7696 -1.9721 2839TIP3 H273623 4.135 0.818 4.002 -1.9063 -1.1585 0.4395 2840TIP3 OH273624 11.571 0.248 1.226 -0.3246 -0.6708 -0.1930 2840TIP3 H173625 11.619 0.165 1.219 -1.4935 -1.3043 -1.0249 2840TIP3 H273626 11.545 0.253 1.318 -1.8477 -2.1866 -0.5028 2841TIP3 OH273627 7.560 11.906 0.887 -0.3259 0.3136 -0.1169 2841TIP3 H173628 7.568 11.813 0.863 2.9487 0.2013 0.8553 2841TIP3 H273629 7.521 11.904 0.975 -0.1079 -0.1721 -0.0257 2842TIP3 OH273630 2.321 8.960 13.130 0.2062 -0.5760 0.1027 2842TIP3 H173631 2.289 8.942 13.218 0.5367 -2.0101 -0.0497 2842TIP3 H273632 2.285 9.046 13.108 0.1468 -0.1834 1.6401 2843TIP3 OH273633 2.683 2.349 1.849 0.0731 -0.3967 -0.2664 2843TIP3 H173634 2.777 2.360 1.833 0.5699 -3.6605 -0.1176 2843TIP3 H273635 2.673 2.362 1.943 1.0756 -3.4901 0.3639 2844TIP3 OH273636 6.552 9.057 3.277 0.1046 0.1162 -0.1637 2844TIP3 H173637 6.507 9.040 3.194 -2.3787 -1.1349 1.3170 2844TIP3 H273638 6.563 8.970 3.316 -1.0681 0.8125 1.8734 2845TIP3 OH273639 5.309 0.160 5.172 -0.1684 -0.1805 -0.0959 2845TIP3 H173640 5.259 0.148 5.252 -0.9774 -0.2348 -0.5972 2845TIP3 H273641 5.316 0.072 5.134 -0.1506 -0.0952 -0.2967 2846TIP3 OH273642 5.009 10.925 3.204 -0.0888 -0.3657 0.3958 2846TIP3 H173643 4.994 10.864 3.276 1.0320 0.0773 1.0383 2846TIP3 H273644 5.104 10.940 3.206 -0.4463 2.1384 0.8870 2847TIP3 OH273645 7.583 10.074 3.788 -0.3780 0.2095 -0.5071 2847TIP3 H173646 7.660 10.017 3.782 1.4336 2.1737 1.8624 2847TIP3 H273647 7.524 10.028 3.849 -1.7509 -1.8149 -3.1260 2848TIP3 OH273648 8.023 4.834 1.904 0.6106 0.3647 -0.5420 2848TIP3 H173649 7.986 4.922 1.916 0.2997 0.2642 -0.7480 2848TIP3 H273650 7.995 4.786 1.981 -0.3475 0.0702 -1.0548 2849TIP3 OH273651 10.552 1.127 10.275 -0.1095 0.6192 -0.2391 2849TIP3 H173652 10.546 1.172 10.190 -1.5642 1.0740 0.0679 2849TIP3 H273653 10.645 1.124 10.295 0.2155 0.9776 -1.6052 2850TIP3 OH273654 11.849 4.766 10.930 0.2855 -0.0097 0.0089 2850TIP3 H173655 11.814 4.843 10.975 0.3061 0.1325 -0.2172 2850TIP3 H273656 11.779 4.701 10.939 -0.0795 0.3035 -0.5217 2851TIP3 OH273657 5.230 9.994 12.996 0.1871 -0.0626 0.0551 2851TIP3 H173658 5.161 9.934 12.968 -0.3569 1.2649 -1.6700 2851TIP3 H273659 5.182 10.071 13.029 0.7962 0.8278 -1.0629 2852TIP3 OH273660 11.177 4.909 11.397 0.2713 0.4135 -0.0429 2852TIP3 H173661 11.087 4.878 11.402 0.0151 1.2385 0.5744 2852TIP3 H273662 11.229 4.834 11.427 -0.2377 0.1062 0.0879 2853TIP3 OH273663 7.783 10.318 1.542 0.8058 -0.4461 0.2643 2853TIP3 H173664 7.826 10.241 1.504 0.1940 -1.6901 1.9290 2853TIP3 H273665 7.834 10.338 1.621 -0.6448 -0.9494 1.3823 2854TIP3 OH273666 4.129 10.322 2.777 -0.3640 0.1996 -0.0463 2854TIP3 H173667 4.101 10.354 2.691 0.8634 -1.2332 -1.0291 2854TIP3 H273668 4.209 10.272 2.760 1.3770 1.9528 2.2800 2855TIP3 OH273669 6.806 6.513 1.036 0.2011 0.4698 0.2395 2855TIP3 H173670 6.716 6.546 1.033 -0.3964 -0.9524 1.4489 2855TIP3 H273671 6.818 6.472 0.950 -0.2683 0.7110 0.0490 2856TIP3 OH273672 1.482 9.267 9.239 0.3824 -0.5807 0.2139 2856TIP3 H173673 1.394 9.302 9.253 -0.0022 -1.7281 0.7901 2856TIP3 H273674 1.538 9.344 9.238 -0.4878 0.0893 0.9803 2857TIP3 OH273675 1.155 2.561 0.535 0.5122 -0.3206 -0.8660 2857TIP3 H173676 1.216 2.592 0.601 0.9291 -0.4970 -1.1656 2857TIP3 H273677 1.081 2.622 0.540 0.0065 -0.9951 0.5481 2858TIP3 OH273678 10.011 6.684 11.926 0.5779 -0.1387 -0.3907 2858TIP3 H173679 9.924 6.717 11.902 0.4846 -0.2515 -0.2071 2858TIP3 H273680 10.026 6.716 12.015 0.5683 -0.4296 -0.2840 2859TIP3 OH273681 0.846 4.295 3.339 -0.2820 0.4648 -0.1148 2859TIP3 H173682 0.880 4.248 3.262 -3.1080 -0.9346 -0.6150 2859TIP3 H273683 0.896 4.377 3.341 1.5845 -0.5391 -1.9574 2860TIP3 OH273684 11.778 3.609 13.413 -0.4127 -0.0235 0.4069 2860TIP3 H173685 11.741 3.696 13.400 0.2716 0.1703 -0.2751 2860TIP3 H273686 11.715 3.549 13.373 -0.5791 0.2052 0.3306 2861TIP3 OH273687 0.631 12.173 10.236 -0.2644 -0.2531 -0.4214 2861TIP3 H173688 0.629 12.239 10.305 -0.5353 -1.8738 1.2334 2861TIP3 H273689 0.721 12.142 10.234 -0.5425 -1.1896 0.2673 2862TIP3 OH273690 6.832 11.088 1.662 -0.2312 -0.1912 0.1285 2862TIP3 H173691 6.848 11.162 1.720 -0.8453 -0.3727 0.5341 2862TIP3 H273692 6.918 11.065 1.628 -0.0529 0.8064 -0.1230 2863TIP3 OH273693 1.828 2.805 0.475 -0.2532 0.0026 -0.0406 2863TIP3 H173694 1.862 2.891 0.450 -0.7247 0.1255 -0.2656 2863TIP3 H273695 1.805 2.815 0.568 1.6034 -0.4853 0.5160 2864TIP3 OH273696 9.974 1.439 11.096 -0.0851 -0.2614 -0.1184 2864TIP3 H173697 9.929 1.363 11.060 0.9249 -1.1734 0.5213 2864TIP3 H273698 10.053 1.404 11.137 0.2048 1.0827 0.5234 2865TIP3 OH273699 12.003 9.522 0.457 0.1960 0.6030 0.5079 2865TIP3 H173700 12.031 9.612 0.472 3.4191 0.0389 -1.2355 2865TIP3 H273701 12.079 9.479 0.417 -1.7382 -2.4904 -0.2114 2866TIP3 OH273702 8.511 6.087 12.092 0.1139 0.8099 0.1192 2866TIP3 H173703 8.478 5.997 12.097 1.9412 0.1094 0.5103 2866TIP3 H273704 8.531 6.100 12.000 2.5642 -0.3128 0.3932 2867TIP3 OH273705 3.793 7.684 0.746 -0.0063 0.3751 -0.0609 2867TIP3 H173706 3.764 7.752 0.685 1.6191 -0.9891 -2.5530 2867TIP3 H273707 3.829 7.732 0.821 -1.2902 2.1691 -0.5346 2868TIP3 OH273708 4.483 1.505 9.500 0.2377 0.5927 0.4231 2868TIP3 H173709 4.528 1.569 9.445 -0.8250 0.7674 -0.2759 2868TIP3 H273710 4.535 1.501 9.580 1.4756 0.7810 -0.3536 2869TIP3 OH273711 10.578 6.518 9.358 0.2247 0.2348 -0.0465 2869TIP3 H173712 10.527 6.515 9.277 -0.1631 -3.1630 0.1827 2869TIP3 H273713 10.669 6.518 9.328 0.0953 -1.6206 -0.5790 2870TIP3 OH273714 7.279 2.184 1.843 -0.2877 0.2876 0.1900 2870TIP3 H173715 7.249 2.210 1.930 -0.0661 -0.7554 0.5937 2870TIP3 H273716 7.353 2.126 1.859 0.2880 0.7499 -0.7250 2871TIP3 OH273717 0.370 3.656 3.566 -0.1214 -0.1020 -0.1386 2871TIP3 H173718 0.387 3.708 3.645 0.0084 -2.0557 1.1851 2871TIP3 H273719 0.456 3.621 3.542 -0.3499 -0.4259 -0.4954 2872TIP3 OH273720 11.331 3.995 10.437 -0.1746 0.1458 -0.3846 2872TIP3 H173721 11.248 3.964 10.402 -0.3706 -0.7825 0.8649 2872TIP3 H273722 11.327 4.090 10.429 -0.3621 0.0104 -2.5021 2873TIP3 OH273723 10.134 10.439 3.184 -0.6026 -0.2192 -0.3650 2873TIP3 H173724 10.062 10.451 3.122 2.0841 0.6326 -3.6711 2873TIP3 H273725 10.157 10.528 3.211 -2.6427 -0.6147 3.3348 2874TIP3 OH273726 11.669 5.235 2.535 0.4275 -0.0314 -0.6369 2874TIP3 H173727 11.630 5.172 2.475 2.7752 -2.0974 -0.1285 2874TIP3 H273728 11.751 5.261 2.493 0.9280 0.3810 0.5589 2875TIP3 OH273729 4.461 0.900 4.013 -1.0098 0.7831 0.0652 2875TIP3 H173730 4.529 0.839 3.983 0.5478 1.5407 1.8387 2875TIP3 H273731 4.510 0.970 4.057 -2.9702 0.6063 2.7585 2876TIP3 OH273732 4.987 4.500 10.218 0.3574 0.0520 0.1299 2876TIP3 H173733 5.003 4.425 10.161 1.4077 -1.4253 2.2156 2876TIP3 H273734 5.072 4.521 10.255 -0.5980 -0.9141 3.2178 2877TIP3 OH273735 3.692 6.123 0.047 -0.4903 0.2640 0.1886 2877TIP3 H173736 3.674 6.096 14.190 0.8935 0.6581 -0.2391 2877TIP3 H273737 3.786 6.109 0.058 -0.8020 -0.7378 1.9208 2878TIP3 OH273738 10.487 6.370 2.124 0.2800 -0.1702 0.3966 2878TIP3 H173739 10.574 6.401 2.149 0.6234 -0.7242 -0.0939 2878TIP3 H273740 10.475 6.289 2.172 -0.7109 0.7958 1.8464 2879TIP3 OH273741 6.768 4.094 11.951 0.6305 -1.2237 0.4768 2879TIP3 H173742 6.677 4.073 11.930 0.8681 -1.0566 -0.7878 2879TIP3 H273743 6.819 4.048 11.884 1.3846 0.0977 0.1200 2880TIP3 OH273744 6.919 6.168 1.284 0.2005 -0.0165 -0.1972 2880TIP3 H173745 6.988 6.218 1.240 -0.4051 0.7673 -0.2641 2880TIP3 H273746 6.901 6.218 1.364 0.1291 -0.5468 0.1229 2881TIP3 OH273747 2.518 2.988 11.425 0.0918 -0.5810 0.3508 2881TIP3 H173748 2.468 3.022 11.499 2.5628 2.2653 0.9166 2881TIP3 H273749 2.496 2.895 11.421 -2.2804 -0.2456 2.8182 2882TIP3 OH273750 5.031 8.616 0.149 0.3704 -0.0740 0.3360 2882TIP3 H173751 5.121 8.601 0.178 1.0442 0.4767 -1.3802 2882TIP3 H273752 5.019 8.711 0.158 0.1573 -0.0726 0.0143 2883TIP3 OH273753 0.979 4.365 4.187 -0.2448 0.0560 0.7734 2883TIP3 H173754 1.042 4.436 4.199 -0.9877 0.6862 1.0651 2883TIP3 H273755 1.021 4.306 4.125 0.3141 0.8547 0.3718 2884TIP3 OH273756 7.470 11.322 0.941 -0.2888 -0.0567 0.2067 2884TIP3 H173757 7.390 11.285 0.903 0.5815 -1.3897 -0.4255 2884TIP3 H273758 7.499 11.387 0.878 -1.2729 1.0178 0.8210 2885TIP3 OH273759 5.664 4.645 11.187 0.6050 0.5110 -0.9122 2885TIP3 H173760 5.669 4.563 11.237 -0.3295 0.1320 -1.4151 2885TIP3 H273761 5.580 4.683 11.213 0.3345 0.5506 -1.8127 2886TIP3 OH273762 2.477 10.408 3.519 0.5751 -0.4162 -0.2676 2886TIP3 H173763 2.551 10.421 3.461 1.3003 2.7979 1.1693 2886TIP3 H273764 2.405 10.456 3.478 0.4315 -0.1103 0.3327 2887TIP3 OH273765 5.883 9.239 12.634 0.0296 -0.1174 -0.0057 2887TIP3 H173766 5.795 9.229 12.598 0.1140 0.3173 -0.3358 2887TIP3 H273767 5.880 9.193 12.718 -1.0209 1.3819 0.8221 2888TIP3 OH273768 7.353 4.880 5.223 -0.2289 0.3307 0.1313 2888TIP3 H173769 7.304 4.816 5.172 0.2331 -1.2816 1.6071 2888TIP3 H273770 7.444 4.853 5.215 -0.0849 0.4535 1.2364 2889TIP3 OH273771 9.606 8.235 12.554 0.0706 0.7544 0.8663 2889TIP3 H173772 9.695 8.199 12.553 0.3960 1.5374 0.7631 2889TIP3 H273773 9.588 8.258 12.463 -0.4096 0.2127 0.8162 2890TIP3 OH273774 10.094 6.285 4.464 0.7513 -0.1428 -0.0240 2890TIP3 H173775 10.017 6.283 4.409 0.5531 -1.4685 0.2839 2890TIP3 H273776 10.066 6.246 4.547 1.5059 0.2071 0.4097 2891TIP3 OH273777 4.499 7.017 12.073 0.4359 0.1445 -0.0460 2891TIP3 H173778 4.440 6.987 12.004 0.3292 0.9067 -0.2891 2891TIP3 H273779 4.587 7.005 12.036 0.3801 0.5259 -0.3105 2892TIP3 OH273780 5.219 5.452 3.715 0.3626 0.4499 -0.3246 2892TIP3 H173781 5.293 5.474 3.658 0.3353 -0.2612 -0.6454 2892TIP3 H273782 5.260 5.412 3.792 0.2562 -1.1915 -1.0924 2893TIP3 OH273783 10.804 0.638 9.432 -0.4337 0.1908 -0.1177 2893TIP3 H173784 10.890 0.673 9.410 -0.2344 -0.6950 -0.8042 2893TIP3 H273785 10.748 0.667 9.359 0.1739 -2.5490 -1.8246 2894TIP3 OH273786 5.810 12.204 0.532 0.0984 -0.0754 -0.1662 2894TIP3 H173787 5.777 12.194 0.621 -2.9916 -2.4803 -1.3883 2894TIP3 H273788 5.875 12.136 0.522 -1.4007 -1.5409 -0.4073 2895TIP3 OH273789 11.428 10.174 10.351 0.3814 -0.3592 -0.3559 2895TIP3 H173790 11.511 10.127 10.341 0.0985 -1.1852 0.9608 2895TIP3 H273791 11.366 10.107 10.379 -0.4670 0.4787 -0.1774 2896TIP3 OH273792 11.179 5.998 1.060 0.3596 0.0540 0.1954 2896TIP3 H173793 11.168 5.903 1.069 1.7396 -0.2754 -1.0424 2896TIP3 H273794 11.138 6.018 0.976 -0.5789 0.7001 0.7969 2897TIP3 OH273795 3.036 1.730 12.812 -0.9496 -0.1654 0.2954 2897TIP3 H173796 3.049 1.784 12.890 -0.9178 -0.6856 0.6492 2897TIP3 H273797 2.961 1.675 12.833 -0.5051 -0.8055 0.2324 2898TIP3 OH273798 0.335 2.641 3.078 -0.2477 0.8797 0.2188 2898TIP3 H173799 0.303 2.655 2.989 1.3087 -1.4343 -0.8182 2898TIP3 H273800 0.428 2.666 3.073 0.2292 -0.6784 0.7360 2899TIP3 OH273801 4.952 0.438 10.078 0.3853 0.0490 0.3683 2899TIP3 H173802 4.903 0.358 10.059 -0.6705 0.7553 0.0033 2899TIP3 H273803 5.041 0.408 10.094 0.9796 -0.8997 -3.6323 2900TIP3 OH273804 11.332 5.453 4.591 0.1707 -0.1969 -0.1035 2900TIP3 H173805 11.326 5.389 4.662 -0.1786 1.8173 1.8226 2900TIP3 H273806 11.262 5.429 4.530 -0.2451 -1.3559 0.7857 2901TIP3 OH273807 2.981 4.100 10.005 -0.1348 0.3291 -0.0018 2901TIP3 H173808 2.911 4.034 10.006 -0.4807 0.5516 -2.5983 2901TIP3 H273809 2.948 4.171 10.059 -1.8662 0.3136 -0.9572 2902TIP3 OH273810 3.694 9.111 5.681 -0.1305 0.0394 0.4994 2902TIP3 H173811 3.768 9.099 5.740 -0.3094 0.9049 0.9202 2902TIP3 H273812 3.681 9.025 5.641 1.8216 0.1396 -0.4601 2903TIP3 OH273813 3.442 5.484 13.233 0.4495 0.3268 0.4929 2903TIP3 H173814 3.435 5.458 13.142 2.0335 0.1718 0.4003 2903TIP3 H273815 3.442 5.401 13.282 0.1135 0.3915 0.6100 2904TIP3 OH273816 12.203 7.412 3.871 0.2947 -0.2989 -0.0356 2904TIP3 H173817 12.136 7.477 3.851 1.2930 0.3295 -1.5566 2904TIP3 H273818 12.193 7.394 3.964 0.6193 2.7734 0.6870 2905TIP3 OH273819 8.787 7.722 12.529 -0.1790 -0.1630 -0.3881 2905TIP3 H173820 8.749 7.728 12.617 0.0117 1.0019 -0.3630 2905TIP3 H273821 8.875 7.689 12.542 -0.2386 -0.2287 -0.1582 2906TIP3 OH273822 4.462 8.705 1.533 0.4080 -0.4198 0.0160 2906TIP3 H173823 4.382 8.755 1.544 2.6724 3.3355 1.1039 2906TIP3 H273824 4.488 8.680 1.621 1.8106 0.9224 0.0277 2907TIP3 OH273825 11.795 0.085 4.832 0.4059 0.0283 0.2995 2907TIP3 H173826 11.765 0.174 4.847 0.9538 0.4477 -0.9766 2907TIP3 H273827 11.886 0.085 4.862 0.6194 0.0819 -0.3554 2908TIP3 OH273828 8.787 0.815 10.098 -0.3384 -0.6419 -0.0166 2908TIP3 H173829 8.750 0.754 10.161 -0.9862 0.5696 0.8285 2908TIP3 H273830 8.880 0.817 10.118 -0.6517 0.3896 1.5528 2909TIP3 OH273831 6.498 9.259 3.481 0.3147 0.2700 0.3390 2909TIP3 H173832 6.481 9.190 3.416 1.5451 -0.4772 0.7883 2909TIP3 H273833 6.432 9.244 3.549 -0.4036 0.5013 -0.2897 2910TIP3 OH273834 7.655 2.690 1.094 -0.1243 -0.0258 0.4412 2910TIP3 H173835 7.720 2.632 1.134 1.5917 1.8967 0.6133 2910TIP3 H273836 7.701 2.729 1.020 -1.2400 1.0548 0.2951 2911TIP3 OH273837 4.726 5.520 4.944 0.3584 0.3481 0.4070 2911TIP3 H173838 4.808 5.537 4.991 -0.5450 0.1471 2.1467 2911TIP3 H273839 4.752 5.467 4.869 1.8000 0.0999 1.0385 2912TIP3 OH273840 5.795 0.113 4.168 -0.7278 0.1840 0.0644 2912TIP3 H173841 5.873 0.103 4.222 -0.5206 -0.2418 -0.3112 2912TIP3 H273842 5.744 0.180 4.213 -0.0708 0.5912 0.2250 2913TIP3 OH273843 11.540 5.656 2.263 -0.1559 -0.7939 0.0530 2913TIP3 H173844 11.595 5.651 2.342 -1.6551 -1.7225 1.0753 2913TIP3 H273845 11.454 5.681 2.296 -0.8088 -1.1911 -1.3109 2914TIP3 OH273846 10.517 7.326 13.428 0.1518 -0.2182 -0.1366 2914TIP3 H173847 10.526 7.253 13.489 -0.9737 0.0047 0.3112 2914TIP3 H273848 10.605 7.362 13.420 0.6238 -1.3058 0.0233 2915TIP3 OH273849 9.017 1.258 13.879 -0.4288 -0.0496 0.1954 2915TIP3 H173850 8.925 1.241 13.858 0.1552 -0.8850 -2.0599 2915TIP3 H273851 9.057 1.171 13.886 0.3133 0.3053 0.5382 2916TIP3 OH273852 3.967 5.353 4.368 -0.0681 -0.0391 -0.1973 2916TIP3 H173853 3.892 5.356 4.429 -0.9987 1.8129 -1.3366 2916TIP3 H273854 3.984 5.260 4.356 0.1891 -0.5080 2.8729 2917TIP3 OH273855 4.512 7.098 10.929 0.9021 0.0249 -0.3112 2917TIP3 H173856 4.492 7.129 10.841 -0.5406 0.3591 0.1170 2917TIP3 H273857 4.439 7.042 10.953 1.2699 -0.0510 0.6923 2918TIP3 OH273858 7.034 7.449 12.286 -0.1206 0.2739 0.7767 2918TIP3 H173859 6.968 7.482 12.347 -1.7510 -0.8713 -0.3203 2918TIP3 H273860 7.115 7.492 12.315 -1.0984 0.8981 2.8204 2919TIP3 OH273861 5.711 2.377 3.005 -0.5573 -0.0465 0.6377 2919TIP3 H173862 5.665 2.330 3.075 -1.3661 0.9287 0.7967 2919TIP3 H273863 5.756 2.449 3.050 1.4053 -1.1349 0.5196 2920TIP3 OH273864 6.754 2.624 4.716 -0.4574 -0.3899 -0.1290 2920TIP3 H173865 6.795 2.625 4.629 -0.9135 -1.1433 -0.3630 2920TIP3 H273866 6.677 2.680 4.707 -0.9083 -1.0392 -0.4284 2921TIP3 OH273867 11.719 0.677 2.407 0.2004 -0.3768 -0.0580 2921TIP3 H173868 11.734 0.628 2.326 1.6510 0.6936 -0.4745 2921TIP3 H273869 11.804 0.714 2.429 -0.4144 0.2642 1.3748 2922TIP3 OH273870 2.030 11.476 2.838 0.3613 0.9325 0.0996 2922TIP3 H173871 2.017 11.557 2.886 -0.5152 1.5614 -1.1264 2922TIP3 H273872 1.942 11.453 2.806 0.8208 0.2537 -0.7334 2923TIP3 OH273873 10.852 11.437 1.478 0.8468 0.1991 -0.4333 2923TIP3 H173874 10.767 11.461 1.513 0.7170 0.7631 -1.1121 2923TIP3 H273875 10.895 11.388 1.549 0.5538 1.1976 0.4587 2924TIP3 OH273876 8.172 0.424 2.872 -0.4805 -0.5148 0.0811 2924TIP3 H173877 8.146 0.417 2.964 -1.7633 1.0664 -0.1031 2924TIP3 H273878 8.090 0.416 2.824 -0.3264 1.7376 -0.7131 2925TIP3 OH273879 3.594 7.620 9.218 0.1079 -0.4469 -0.2814 2925TIP3 H173880 3.575 7.527 9.231 -0.1474 -0.4033 -0.3313 2925TIP3 H273881 3.523 7.651 9.162 0.7963 -0.4770 -1.1988 2926TIP3 OH273882 4.486 6.609 1.157 0.2491 -0.0004 -0.3758 2926TIP3 H173883 4.455 6.663 1.083 0.8791 -1.6947 -1.9435 2926TIP3 H273884 4.422 6.625 1.226 -1.2552 0.4868 -1.8016 2927TIP3 OH273885 8.594 0.726 11.521 0.0443 -0.4873 0.0704 2927TIP3 H173886 8.520 0.679 11.480 0.9563 -1.1365 -0.8945 2927TIP3 H273887 8.555 0.771 11.595 -1.7080 0.7565 -1.5044 2928TIP3 OH273888 2.355 10.096 9.313 0.7294 0.5871 0.3184 2928TIP3 H173889 2.422 10.057 9.257 0.7251 -0.0508 0.7574 2928TIP3 H273890 2.389 10.183 9.333 1.8220 -0.0177 1.1983 2929TIP3 OH273891 10.056 7.181 9.760 -0.0313 0.2124 0.9235 2929TIP3 H173892 10.111 7.133 9.823 0.5505 -2.0386 -1.1439 2929TIP3 H273893 9.970 7.139 9.768 0.4694 -1.3068 -0.8645 2930TIP3 OH273894 1.857 9.629 0.275 -0.0577 -0.6940 -0.2860 2930TIP3 H173895 1.843 9.593 0.362 -0.8595 0.4426 0.0838 2930TIP3 H273896 1.799 9.577 0.218 0.5954 -1.5493 -0.1913 2931TIP3 OH273897 10.819 8.255 2.397 -0.8135 0.1163 0.0242 2931TIP3 H173898 10.798 8.162 2.402 2.1490 -0.6323 0.6717 2931TIP3 H273899 10.812 8.277 2.304 -4.3325 0.0977 0.1587 2932TIP3 OH273900 9.373 7.176 1.523 0.1156 0.3648 -0.6610 2932TIP3 H173901 9.332 7.099 1.483 0.8851 -0.5185 0.1846 2932TIP3 H273902 9.301 7.220 1.568 -0.2655 -0.0946 -0.8074 2933TIP3 OH273903 6.630 7.918 11.635 -0.2637 0.1682 -0.1693 2933TIP3 H173904 6.708 7.863 11.646 0.9946 2.1667 1.8498 2933TIP3 H273905 6.561 7.857 11.612 1.2688 -2.1200 0.9033 2934TIP3 OH273906 5.091 7.282 4.188 0.1514 0.4383 0.3666 2934TIP3 H173907 5.065 7.252 4.275 -0.0187 -2.8506 -0.6807 2934TIP3 H273908 5.141 7.209 4.151 0.6934 1.9295 -2.1173 2935TIP3 OH273909 3.861 7.938 0.029 -0.2811 -0.2051 -0.1214 2935TIP3 H173910 3.774 7.910 0.058 -0.1997 -0.9100 -0.5327 2935TIP3 H273911 3.908 7.857 0.012 0.5511 0.1669 0.3354 2936TIP3 OH273912 6.830 11.311 1.817 -0.6717 -0.3963 0.3442 2936TIP3 H173913 6.767 11.368 1.861 0.2133 1.0316 -0.1596 2936TIP3 H273914 6.907 11.313 1.874 0.0441 0.4795 -0.6337 2937TIP3 OH273915 11.660 0.351 3.041 0.3603 -0.5552 -0.0590 2937TIP3 H173916 11.746 0.359 3.081 0.7070 -0.0337 -0.8968 2937TIP3 H273917 11.676 0.354 2.947 -0.7061 1.2176 -0.2383 2938TIP3 OH273918 1.153 9.908 11.667 -0.2569 -0.4054 -0.1596 2938TIP3 H173919 1.113 9.995 11.672 -0.7248 -0.5778 -0.7653 2938TIP3 H273920 1.245 9.923 11.688 -0.3082 0.2478 -0.3664 2939TIP3 OH273921 8.677 3.787 10.350 0.3187 0.2050 0.1942 2939TIP3 H173922 8.721 3.814 10.269 -0.4361 0.8074 -0.0363 2939TIP3 H273923 8.717 3.704 10.373 0.1538 -0.2735 -1.1300 2940TIP3 OH273924 11.653 9.446 11.975 0.0788 -0.1427 -0.6813 2940TIP3 H173925 11.735 9.419 12.016 -0.7982 -0.4305 0.9692 2940TIP3 H273926 11.659 9.414 11.885 1.6606 -0.3518 -0.5338 2941TIP3 OH273927 6.536 1.719 2.821 0.0068 0.1026 0.1489 2941TIP3 H173928 6.626 1.728 2.790 -0.5041 1.1529 -1.1104 2941TIP3 H273929 6.544 1.712 2.917 1.4044 0.1885 0.0560 2942TIP3 OH273930 6.720 2.748 10.733 -0.0506 0.2416 0.1404 2942TIP3 H173931 6.643 2.759 10.678 0.6824 0.4739 -0.8863 2942TIP3 H273932 6.788 2.801 10.690 0.1784 1.6461 2.0839 2943TIP3 OH273933 8.737 3.469 5.336 0.1610 -0.0189 0.2754 2943TIP3 H173934 8.691 3.420 5.404 1.9765 1.5699 2.7826 2943TIP3 H273935 8.718 3.561 5.355 -0.3363 0.4690 -2.2092 2944TIP3 OH273936 0.265 2.391 8.984 -0.5760 -0.4025 -0.3160 2944TIP3 H173937 0.352 2.396 8.945 -0.1159 2.1476 0.8537 2944TIP3 H273938 0.239 2.299 8.973 1.7798 -0.9911 -1.6338 2945TIP3 OH273939 9.658 8.904 10.346 0.8832 -0.1041 0.1867 2945TIP3 H173940 9.579 8.910 10.293 0.0661 -1.0841 1.2236 2945TIP3 H273941 9.729 8.900 10.282 -0.0159 -0.6856 -0.8278 2946TIP3 OH273942 11.075 4.550 11.084 -0.6490 0.5044 -0.6403 2946TIP3 H173943 10.997 4.552 11.139 0.1254 -0.4971 0.5582 2946TIP3 H273944 11.117 4.635 11.097 1.0376 -0.6573 2.7128 2947TIP3 OH273945 11.564 9.227 3.975 0.3455 -0.0560 -0.2828 2947TIP3 H173946 11.487 9.282 3.988 -0.5114 -1.6863 2.4154 2947TIP3 H273947 11.531 9.150 3.929 0.4815 -0.4298 0.2312 2948TIP3 OH273948 6.395 6.271 12.490 -0.6428 0.4903 0.3214 2948TIP3 H173949 6.356 6.351 12.525 3.9631 1.6462 3.8737 2948TIP3 H273950 6.390 6.209 12.562 0.9462 -0.3665 -0.2594 2949TIP3 OH273951 5.868 11.137 3.455 0.0193 -0.1718 0.2931 2949TIP3 H173952 5.945 11.082 3.471 -0.2041 -0.5820 -0.0071 2949TIP3 H273953 5.893 11.193 3.383 -0.0425 -0.4701 0.0376 2950TIP3 OH273954 6.935 2.765 4.896 -0.2697 0.0830 -0.3890 2950TIP3 H173955 6.852 2.810 4.915 -0.5339 -0.0447 -1.2331 2950TIP3 H273956 6.914 2.701 4.829 -0.0333 -1.7997 1.2353 2951TIP3 OH273957 0.535 6.078 4.213 -0.1795 -0.4001 -0.0956 2951TIP3 H173958 0.475 6.042 4.278 0.1093 1.3197 1.1685 2951TIP3 H273959 0.622 6.050 4.242 -0.1330 -0.4874 -0.3188 2952TIP3 OH273960 7.939 0.204 9.062 -0.0746 0.0100 0.0711 2952TIP3 H173961 8.024 0.178 9.028 -0.2911 0.1108 -0.5534 2952TIP3 H273962 7.920 0.287 9.019 -1.3164 -0.8976 -1.2086 2953TIP3 OH273963 11.556 1.223 1.673 -0.1112 0.4597 0.2785 2953TIP3 H173964 11.593 1.194 1.756 0.0028 0.4835 0.2370 2953TIP3 H273965 11.558 1.146 1.617 0.5798 0.6462 0.0358 2954TIP3 OH273966 7.413 10.515 1.773 -0.5424 -0.8751 -0.0408 2954TIP3 H173967 7.492 10.528 1.825 -0.6436 -0.5497 0.0369 2954TIP3 H273968 7.357 10.460 1.828 -1.7581 1.6089 1.4089 2955TIP3 OH273969 7.096 7.535 13.118 0.2828 0.4596 0.4069 2955TIP3 H173970 7.177 7.484 13.109 0.3968 0.1802 2.4455 2955TIP3 H273971 7.037 7.496 13.054 2.1257 1.5819 -2.1430 2956TIP3 OH273972 11.216 5.688 0.160 0.6191 0.2346 0.0545 2956TIP3 H173973 11.262 5.764 0.124 1.2495 0.6122 1.5456 2956TIP3 H273974 11.260 5.612 0.121 -0.6185 0.5780 -2.1698 2957TIP3 OH273975 7.146 2.618 2.300 -0.1774 -0.2477 -0.1535 2957TIP3 H173976 7.140 2.714 2.301 -1.4786 -0.2651 -1.4935 2957TIP3 H273977 7.236 2.599 2.326 0.7719 1.4351 -1.9144 2958TIP3 OH273978 4.448 6.965 13.914 0.0768 0.3016 0.3538 2958TIP3 H173979 4.487 6.896 13.968 1.8887 1.9499 1.2982 2958TIP3 H273980 4.447 6.929 13.825 -1.1704 -1.7440 1.1092 2959TIP3 OH273981 4.837 1.234 1.118 0.5850 -0.6158 0.4015 2959TIP3 H173982 4.770 1.262 1.055 -0.7133 1.4804 2.5478 2959TIP3 H273983 4.910 1.294 1.104 1.7271 -2.3057 -1.3002 2960TIP3 OH273984 9.998 7.612 13.677 -0.6835 -0.1668 0.4619 2960TIP3 H173985 10.079 7.578 13.714 0.7003 -1.0082 -3.0061 2960TIP3 H273986 9.942 7.535 13.667 -0.4392 -0.2256 -0.5418 2961TIP3 OH273987 5.684 9.432 11.066 0.5276 -0.6781 -0.4677 2961TIP3 H173988 5.710 9.491 10.995 -2.2383 0.5353 -0.6112 2961TIP3 H273989 5.697 9.344 11.030 -1.1104 -0.1023 -2.6818 2962TIP3 OH273990 10.668 3.955 3.527 0.0399 -0.7345 0.1673 2962TIP3 H173991 10.655 4.034 3.474 0.0649 -0.4750 0.5478 2962TIP3 H273992 10.584 3.942 3.571 0.5724 0.0742 1.4514 2963TIP3 OH273993 10.916 11.762 10.584 -0.4351 -0.7266 0.3529 2963TIP3 H173994 10.947 11.809 10.506 -2.3291 0.9746 0.5414 2963TIP3 H273995 10.973 11.793 10.654 -1.5227 1.2445 0.4308 2964TIP3 OH273996 7.302 4.505 10.858 -0.5347 0.1416 0.5955 2964TIP3 H173997 7.330 4.465 10.776 -0.2703 0.4514 0.5298 2964TIP3 H273998 7.382 4.538 10.897 -0.6639 0.0163 0.9682 2965TIP3 OH273999 4.182 0.589 1.816 0.0325 -0.1969 0.7697 2965TIP3 H174000 4.212 0.559 1.730 0.2348 -1.5292 1.2818 2965TIP3 H274001 4.105 0.534 1.835 1.2235 -1.4121 2.3347 2966TIP3 OH274002 7.209 4.249 13.761 0.4543 -0.1858 0.1097 2966TIP3 H174003 7.224 4.165 13.806 1.9931 -0.4116 -0.7625 2966TIP3 H274004 7.172 4.225 13.676 1.3468 -0.0178 -0.3323 2967TIP3 OH274005 11.244 5.366 0.641 -0.3463 -0.1729 0.1460 2967TIP3 H174006 11.205 5.378 0.555 1.5472 -1.2503 -0.9375 2967TIP3 H274007 11.261 5.455 0.672 -2.0723 0.2594 -0.0500 2968TIP3 OH274008 0.800 2.884 8.928 0.3163 -0.2728 -0.6999 2968TIP3 H174009 0.772 2.892 8.837 0.8166 -0.2199 -0.8522 2968TIP3 H274010 0.838 2.797 8.933 0.3763 -0.2380 -0.5650 2969TIP3 OH274011 12.103 3.316 9.879 -0.4782 -0.6580 0.2283 2969TIP3 H174012 12.024 3.295 9.929 -1.4248 -0.6100 -1.1857 2969TIP3 H274013 12.094 3.409 9.858 -0.0047 -0.6348 0.1219 2970TIP3 OH274014 7.564 0.897 1.975 -0.2098 0.2774 -0.0881 2970TIP3 H174015 7.494 0.891 2.040 2.1922 1.9783 2.9774 2970TIP3 H274016 7.566 0.990 1.951 -0.3762 -0.1464 -1.8841 2971TIP3 OH274017 3.897 1.509 3.533 -0.3883 -0.2315 -0.2049 2971TIP3 H174018 3.885 1.414 3.542 -0.4347 -0.1735 0.3704 2971TIP3 H274019 3.958 1.533 3.603 0.3799 0.0227 -0.9387 2972TIP3 OH274020 6.119 4.240 2.979 1.0062 -0.4629 0.3329 2972TIP3 H174021 6.069 4.191 3.045 1.2640 0.5159 1.2836 2972TIP3 H274022 6.209 4.235 3.009 0.7641 2.9693 2.1445 2973TIP3 OH274023 9.316 1.332 2.431 -0.3712 1.0458 0.0892 2973TIP3 H174024 9.325 1.257 2.490 0.0658 1.0041 -0.0283 2973TIP3 H274025 9.376 1.313 2.359 -1.6432 0.5965 -0.8895 2974TIP3 OH274026 0.192 10.614 4.410 -0.0347 0.2757 0.2797 2974TIP3 H174027 0.263 10.620 4.346 -0.0272 0.2386 0.2846 2974TIP3 H274028 0.142 10.695 4.397 -0.6426 -0.2158 -0.4860 2975TIP3 OH274029 5.691 0.893 1.547 -0.2035 -0.2376 0.2746 2975TIP3 H174030 5.618 0.953 1.560 -1.6179 -1.6201 -0.9436 2975TIP3 H274031 5.656 0.807 1.571 1.3237 -0.8010 0.5776 2976TIP3 OH274032 2.822 9.803 4.801 0.4668 -0.5720 0.0891 2976TIP3 H174033 2.858 9.882 4.841 0.5428 -0.9744 0.8289 2976TIP3 H274034 2.747 9.779 4.856 -0.5164 -0.1480 -1.0246 2977TIP3 OH274035 9.317 3.759 10.413 0.1246 0.4551 0.2268 2977TIP3 H174036 9.286 3.762 10.504 -0.8183 -1.9525 0.0682 2977TIP3 H274037 9.403 3.718 10.418 -0.1347 -0.1260 0.0075 2978TIP3 OH274038 6.862 8.605 12.924 0.5788 0.6649 -0.3066 2978TIP3 H174039 6.955 8.589 12.941 0.7779 -0.6639 -2.2824 2978TIP3 H274040 6.853 8.700 12.926 1.9002 0.8070 0.1992 2979TIP3 OH274041 4.961 4.020 1.119 -0.7990 -0.6195 0.2091 2979TIP3 H174042 4.949 4.054 1.030 -0.1595 -1.2210 -0.1201 2979TIP3 H274043 4.913 3.937 1.119 0.6965 -1.5400 -0.1806 2980TIP3 OH274044 11.338 4.940 4.366 0.0082 -0.3640 -0.6005 2980TIP3 H174045 11.368 5.016 4.416 -0.1543 -0.8847 0.2953 2980TIP3 H274046 11.417 4.889 4.349 -0.2317 -1.4402 1.2630 2981TIP3 OH274047 1.134 7.497 14.047 -0.0187 0.3230 0.3642 2981TIP3 H174048 1.045 7.462 14.043 0.2500 -0.5424 1.4715 2981TIP3 H274049 1.125 7.581 14.092 -0.0803 -0.5997 2.1599 2982TIP3 OH274050 11.527 3.097 0.383 0.9514 -0.5318 -0.0344 2982TIP3 H174051 11.529 3.066 0.473 0.4497 -0.9381 -0.1564 2982TIP3 H274052 11.437 3.125 0.369 1.1920 0.1644 -0.2011 2983TIP3 OH274053 11.888 2.621 0.415 0.7989 -0.2822 0.2295 2983TIP3 H174054 11.863 2.586 0.500 -0.4796 -0.0440 -0.0221 2983TIP3 H274055 11.875 2.715 0.422 0.4918 -0.2789 -0.2772 2984TIP3 OH274056 12.120 0.535 2.145 -0.5758 -0.3365 0.4075 2984TIP3 H174057 12.066 0.525 2.223 -1.6124 -2.2720 -0.4888 2984TIP3 H274058 12.069 0.494 2.074 1.8266 -1.8792 -0.5610 2985TIP3 OH274059 7.871 2.972 0.612 -0.1194 0.1111 0.2009 2985TIP3 H174060 7.870 3.062 0.645 1.1264 0.4115 -0.5203 2985TIP3 H274061 7.815 2.974 0.534 -1.4176 -0.1435 1.0797 2986TIP3 OH274062 9.586 12.027 11.534 0.0675 -0.1518 0.2418 2986TIP3 H174063 9.647 11.974 11.585 -0.2066 -0.6274 0.0805 2986TIP3 H274064 9.540 12.080 11.600 -1.0211 -1.5089 0.6257 2987TIP3 OH274065 10.283 1.770 13.528 0.0986 0.8145 -0.5160 2987TIP3 H174066 10.217 1.748 13.462 -2.6984 -1.1522 2.6139 2987TIP3 H274067 10.249 1.849 13.571 2.2354 2.4922 -1.6972 2988TIP3 OH274068 7.266 0.854 12.845 -0.0234 -0.1624 0.1433 2988TIP3 H174069 7.347 0.804 12.834 -0.3532 -0.7288 0.2499 2988TIP3 H274070 7.245 0.845 12.938 -0.6251 -0.6657 -0.0396 2989TIP3 OH274071 9.110 11.793 2.578 0.1444 -0.1015 -0.0135 2989TIP3 H174072 9.164 11.851 2.631 0.3885 0.6610 -1.0579 2989TIP3 H274073 9.029 11.783 2.628 1.0931 -0.9824 1.4106 2990TIP3 OH274074 9.191 6.389 10.390 0.0597 0.0904 -0.6176 2990TIP3 H174075 9.186 6.464 10.449 -1.7857 -1.5665 1.5223 2990TIP3 H274076 9.148 6.417 10.310 -0.2022 1.4338 -0.0287 2991TIP3 OH274077 1.153 1.481 5.070 -0.1369 0.1174 -0.7473 2991TIP3 H174078 1.140 1.570 5.101 -1.0927 -0.3361 0.1871 2991TIP3 H274079 1.120 1.481 4.980 -1.6793 0.3074 -0.1986 2992TIP3 OH274080 3.616 7.966 3.369 0.5800 0.2239 -0.2011 2992TIP3 H174081 3.572 7.882 3.379 0.2227 0.2204 -1.5932 2992TIP3 H274082 3.569 8.025 3.428 -2.4748 0.6331 -2.7725 2993TIP3 OH274083 1.280 2.242 2.507 -0.4433 0.2698 0.3253 2993TIP3 H174084 1.327 2.278 2.431 -1.3781 0.4747 -0.1725 2993TIP3 H274085 1.204 2.300 2.518 -1.2440 -0.7523 0.3471 2994TIP3 OH274086 9.271 7.675 0.449 0.0632 -0.1332 -0.6927 2994TIP3 H174087 9.362 7.647 0.445 0.0572 -0.0668 -1.3478 2994TIP3 H274088 9.244 7.684 0.358 -0.2655 0.9266 -0.5045 2995TIP3 OH274089 5.222 7.822 10.369 -0.7707 0.2643 0.0249 2995TIP3 H174090 5.194 7.870 10.447 -0.4977 0.9558 -0.3036 2995TIP3 H274091 5.195 7.877 10.295 -0.6798 -0.2013 -0.3631 2996TIP3 OH274092 2.967 8.235 4.803 0.2434 -0.0859 0.7292 2996TIP3 H174093 2.987 8.183 4.881 0.8833 1.8781 1.9446 2996TIP3 H274094 2.892 8.288 4.829 1.3358 1.6246 0.5438 2997TIP3 OH274095 6.118 0.126 10.665 0.3390 0.3583 -0.4743 2997TIP3 H174096 6.104 0.111 10.758 0.9686 -0.7918 -0.5452 2997TIP3 H274097 6.051 0.071 10.622 -0.2012 1.1788 -0.7076 2998TIP3 OH274098 0.262 10.537 11.843 -0.0972 0.1912 0.2582 2998TIP3 H174099 0.258 10.442 11.854 0.3348 0.3739 2.4352 2998TIP3 H274100 0.296 10.570 11.926 0.3848 2.2228 -0.6673 2999TIP3 OH274101 2.781 1.552 11.466 0.3819 -0.2640 0.0692 2999TIP3 H174102 2.766 1.590 11.553 -0.7506 0.9968 -0.6371 2999TIP3 H274103 2.707 1.492 11.453 1.1576 -1.3257 0.4106 3000TIP3 OH274104 8.587 0.264 3.747 -0.3721 0.2228 0.4185 3000TIP3 H174105 8.626 0.346 3.719 -1.7723 1.6902 2.4789 3000TIP3 H274106 8.492 0.277 3.737 -0.6038 -1.4864 -0.0480 3001TIP3 OH274107 5.684 4.872 0.731 0.4360 0.4126 -1.1661 3001TIP3 H174108 5.695 4.783 0.700 -0.9382 -1.0715 2.1066 3001TIP3 H274109 5.612 4.907 0.678 -1.1467 -1.6072 -0.4944 3002TIP3 OH274110 3.331 5.388 2.264 0.4283 -0.0391 -0.3777 3002TIP3 H174111 3.371 5.422 2.344 0.9615 0.1501 -0.7214 3002TIP3 H274112 3.323 5.294 2.280 0.9454 -0.0693 -0.2680 3003TIP3 OH274113 2.615 4.489 13.915 -0.2246 0.7541 -0.2700 3003TIP3 H174114 2.653 4.404 13.937 0.8502 1.4858 0.8074 3003TIP3 H274115 2.618 4.493 13.819 0.8939 0.0914 -0.2763 3004TIP3 OH274116 2.668 2.114 11.696 -0.0144 -0.2703 -0.5899 3004TIP3 H174117 2.681 2.019 11.702 -0.1620 -0.2105 2.4311 3004TIP3 H274118 2.573 2.125 11.693 -0.4668 -0.3110 4.4610 3005TIP3 OH274119 5.228 8.505 11.242 0.0803 0.8859 0.4117 3005TIP3 H174120 5.153 8.555 11.210 0.6489 1.4742 -0.0294 3005TIP3 H274121 5.201 8.471 11.327 -1.6545 -1.0958 -0.8306 3006TIP3 OH274122 0.223 7.483 13.085 -0.8260 -0.0740 -0.5070 3006TIP3 H174123 0.128 7.476 13.097 -0.7622 0.3114 0.3038 3006TIP3 H274124 0.248 7.400 13.044 -1.3117 -0.8096 0.6274 3007TIP3 OH274125 0.734 5.817 9.888 0.5143 0.3660 -0.1203 3007TIP3 H174126 0.733 5.892 9.947 -1.3641 0.5643 -0.3485 3007TIP3 H274127 0.778 5.848 9.809 -1.7989 1.8658 -0.9197 3008TIP3 OH274128 4.054 1.067 0.239 -0.0667 0.0095 -0.3085 3008TIP3 H174129 3.968 1.035 0.214 0.3642 -0.4113 -1.3112 3008TIP3 H274130 4.087 1.113 0.161 1.1534 -0.9949 -0.4217 3009TIP3 OH274131 4.625 5.960 0.782 -0.2961 0.2036 -0.2561 3009TIP3 H174132 4.646 6.034 0.725 2.2972 0.1726 0.5496 3009TIP3 H274133 4.620 5.885 0.722 -2.7126 0.9227 -1.0411 3010TIP3 OH274134 6.242 8.763 3.156 0.2704 -0.1622 -0.0503 3010TIP3 H174135 6.245 8.828 3.226 0.7330 -1.5264 1.2456 3010TIP3 H274136 6.241 8.679 3.201 1.7288 -1.1302 -1.6892 3011TIP3 OH274137 1.649 9.120 3.743 0.0576 -0.0057 0.1774 3011TIP3 H174138 1.570 9.091 3.788 -0.9176 2.8128 0.4140 3011TIP3 H274139 1.618 9.156 3.660 1.1917 0.4397 -0.0757 3012TIP3 OH274140 9.495 0.568 10.924 0.6124 0.2349 0.3592 3012TIP3 H174141 9.445 0.510 10.982 -0.7118 0.9714 -0.0121 3012TIP3 H274142 9.455 0.654 10.936 2.6528 1.1608 1.0305 3013TIP3 OH274143 4.246 11.935 3.454 -1.1944 -0.0724 0.2580 3013TIP3 H174144 4.223 11.879 3.528 1.1845 -1.0857 0.3120 3013TIP3 H274145 4.301 12.003 3.492 -0.5339 -0.1917 -0.4720 3014TIP3 OH274146 5.554 10.149 5.273 0.3714 -0.0927 0.7974 3014TIP3 H174147 5.520 10.192 5.352 -0.8094 2.3882 -0.9158 3014TIP3 H274148 5.502 10.069 5.265 -1.2519 0.8658 1.2611 3015TIP3 OH274149 4.364 0.881 13.432 -0.0773 0.1419 -0.2548 3015TIP3 H174150 4.295 0.815 13.418 0.2441 -0.2967 0.1943 3015TIP3 H274151 4.317 0.959 13.460 -0.4374 0.0090 -0.4741 3016TIP3 OH274152 2.263 8.476 10.667 -0.3106 0.0773 0.3332 3016TIP3 H174153 2.249 8.556 10.717 1.5337 0.6696 -0.0121 3016TIP3 H274154 2.231 8.497 10.579 2.5335 1.4775 -0.5049 3017TIP3 OH274155 2.357 6.515 0.416 0.0654 0.4525 -0.3331 3017TIP3 H174156 2.365 6.599 0.372 -0.2456 1.6724 1.7969 3017TIP3 H274157 2.438 6.506 0.466 0.8367 -1.3481 -1.7616 3018TIP3 OH274158 1.232 6.913 11.128 -0.4233 0.1474 -0.1304 3018TIP3 H174159 1.259 6.879 11.042 -2.3087 -0.4291 -0.5506 3018TIP3 H274160 1.180 6.991 11.108 -1.5452 -0.4388 0.4045 3019TIP3 OH274161 3.662 4.680 2.461 -0.1185 -0.2810 0.4003 3019TIP3 H174162 3.668 4.706 2.553 1.1275 -0.6802 0.4541 3019TIP3 H274163 3.739 4.721 2.420 -1.3396 0.9621 -0.7578 3020TIP3 OH274164 8.093 6.728 12.456 -0.0316 0.1745 -0.1560 3020TIP3 H174165 8.140 6.691 12.531 0.1050 2.9187 1.2651 3020TIP3 H274166 8.158 6.728 12.385 0.2215 -1.3409 0.0414 3021TIP3 OH274167 6.643 0.070 3.055 0.3114 0.3652 0.3805 3021TIP3 H174168 6.662 12.242 3.083 -0.3623 0.4194 1.0413 3021TIP3 H274169 6.576 0.060 2.987 -1.0375 0.4391 1.6567 3022TIP3 OH274170 11.579 1.932 4.072 -0.1751 -0.4299 0.3935 3022TIP3 H174171 11.510 1.922 4.006 0.1536 -0.5968 0.0654 3022TIP3 H274172 11.634 1.854 4.061 0.0824 -0.2862 0.6271 3023TIP3 OH274173 12.204 11.347 11.472 0.0373 -0.0118 -0.2402 3023TIP3 H174174 0.021 11.304 11.438 -0.5578 -1.3534 0.0323 3023TIP3 H274175 12.212 11.438 11.443 1.6494 -0.1478 -0.2758 3024TIP3 OH274176 9.173 5.961 9.765 0.0688 0.3931 0.2776 3024TIP3 H174177 9.084 5.938 9.792 -1.0827 1.2112 -2.4472 3024TIP3 H274178 9.227 5.941 9.841 -2.2354 -1.4459 1.5627 3025TIP3 OH274179 1.314 2.066 9.921 -0.5409 0.1659 0.4046 3025TIP3 H174180 1.333 1.977 9.950 2.1580 0.8779 1.1134 3025TIP3 H274181 1.238 2.092 9.973 -0.6885 -1.3364 0.9902 3026TIP3 OH274182 3.423 0.997 1.351 0.1144 -0.0317 0.1181 3026TIP3 H174183 3.448 1.004 1.259 -0.3642 0.8123 0.0471 3026TIP3 H274184 3.364 0.922 1.354 2.1390 -1.7412 0.2005 3027TIP3 OH274185 0.104 10.371 10.448 0.4160 -0.9156 -0.7609 3027TIP3 H174186 0.119 10.284 10.485 -0.0316 -0.6373 0.1084 3027TIP3 H274187 0.105 10.430 10.524 -1.6599 -0.4732 -1.0061 3028TIP3 OH274188 4.036 6.813 0.481 0.2855 -0.4472 -0.3267 3028TIP3 H174189 3.942 6.831 0.483 0.5408 0.9006 0.4782 3028TIP3 H274190 4.048 6.760 0.402 -1.5998 -3.5549 1.2645 3029TIP3 OH274191 0.326 8.821 0.937 0.8754 -0.0733 -0.7715 3029TIP3 H174192 0.388 8.755 0.968 0.1241 0.4806 2.2747 3029TIP3 H274193 0.360 8.903 0.971 -0.9650 0.3697 0.1093 3030TIP3 OH274194 1.401 3.998 0.716 -0.0573 0.0666 -0.1869 3030TIP3 H174195 1.424 4.064 0.781 0.0622 -0.4443 0.2944 3030TIP3 H274196 1.481 3.986 0.665 0.1381 -0.2135 0.1770 3031TIP3 OH274197 3.241 8.578 2.253 0.1244 0.1828 -0.0626 3031TIP3 H174198 3.322 8.572 2.303 0.2078 0.5191 -0.1561 3031TIP3 H274199 3.178 8.616 2.314 -0.1851 -0.8461 0.2700 3032TIP3 OH274200 1.030 6.650 11.543 -0.6856 0.5374 0.0148 3032TIP3 H174201 1.036 6.606 11.457 0.3272 -0.1672 0.4223 3032TIP3 H274202 0.958 6.712 11.533 -3.7011 -2.6247 0.0106 3033TIP3 OH274203 4.286 0.149 0.053 0.1423 -0.3600 0.3495 3033TIP3 H174204 4.361 0.167 0.110 1.5578 1.2583 -1.8816 3033TIP3 H274205 4.213 0.135 0.113 1.7662 0.1984 2.5625 3034TIP3 OH274206 2.535 0.964 2.387 -0.0252 -0.5797 -0.3553 3034TIP3 H174207 2.470 1.029 2.359 2.7965 1.4897 -2.7340 3034TIP3 H274208 2.487 0.905 2.445 -3.5018 1.8897 -0.4426 3035TIP3 OH274209 0.344 10.469 12.844 0.2619 -0.2375 -0.3584 3035TIP3 H174210 0.302 10.549 12.876 -0.6349 -0.5867 -0.6356 3035TIP3 H274211 0.275 10.403 12.847 1.0827 -1.0807 0.1550 3036TIP3 OH274212 8.225 10.644 3.592 0.2117 1.4264 0.4653 3036TIP3 H174213 8.148 10.588 3.580 -0.0743 1.8682 0.1594 3036TIP3 H274214 8.275 10.602 3.661 0.4226 0.3584 -0.3179 3037TIP3 OH274215 3.633 5.261 10.642 -0.1274 0.1012 0.1606 3037TIP3 H174216 3.542 5.245 10.617 -0.0385 0.2046 -0.2413 3037TIP3 H274217 3.679 5.268 10.559 0.1052 0.8491 0.3454 3038TIP3 OH274218 8.455 1.485 3.724 0.5506 -0.2118 0.1045 3038TIP3 H174219 8.423 1.564 3.768 0.4877 -0.6818 0.9131 3038TIP3 H274220 8.454 1.417 3.792 3.9381 -0.1096 0.3963 3039TIP3 OH274221 2.806 1.849 8.739 0.2205 0.2869 -0.1830 3039TIP3 H174222 2.789 1.921 8.799 -0.7432 -0.5265 0.5738 3039TIP3 H274223 2.794 1.886 8.652 2.0000 1.5823 0.0603 3040TIP3 OH274224 6.724 7.195 0.204 0.1088 0.2488 0.5671 3040TIP3 H174225 6.763 7.136 0.269 1.9615 -0.8425 -1.4215 3040TIP3 H274226 6.657 7.243 0.253 0.3609 -1.5902 2.9011 3041TIP3 OH274227 10.786 7.658 11.239 -0.0062 -0.1712 0.0988 3041TIP3 H174228 10.868 7.613 11.222 -0.2783 -0.3201 -0.8820 3041TIP3 H274229 10.737 7.598 11.296 0.5110 -0.1319 0.5895 3042TIP3 OH274230 5.192 1.458 11.765 0.2214 -0.8105 0.5086 3042TIP3 H174231 5.110 1.411 11.749 -0.2791 -0.8453 2.7747 3042TIP3 H274232 5.254 1.390 11.793 -0.1229 -0.3667 2.5059 3043TIP3 OH274233 9.182 3.516 11.201 -0.1669 -0.1438 -0.0838 3043TIP3 H174234 9.277 3.521 11.205 -0.1399 0.2209 -1.0796 3043TIP3 H274235 9.160 3.523 11.108 -1.2094 0.7667 0.1931 3044TIP3 OH274236 6.122 10.495 4.082 -0.8487 -0.0703 -0.5320 3044TIP3 H174237 6.044 10.550 4.092 -1.0569 0.0662 -2.5581 3044TIP3 H274238 6.091 10.406 4.100 -0.7719 0.2753 1.5890 3045TIP3 OH274239 7.034 2.496 8.841 0.3472 -0.3724 -0.0695 3045TIP3 H174240 6.944 2.489 8.811 -0.2035 0.7350 1.1918 3045TIP3 H274241 7.059 2.407 8.864 -0.6520 -0.5991 0.1610 3046TIP3 OH274242 6.439 0.841 12.953 -0.0787 0.4305 -0.3387 3046TIP3 H174243 6.367 0.873 13.007 -0.5016 -0.7873 -0.1439 3046TIP3 H274244 6.477 0.769 13.004 1.1763 0.9399 -0.5215 3047TIP3 OH274245 1.713 9.844 8.601 -0.3110 -0.2255 0.5399 3047TIP3 H174246 1.700 9.808 8.513 -1.8583 -3.3246 1.8742 3047TIP3 H274247 1.791 9.898 8.594 1.8573 -3.3435 -1.9529 3048TIP3 OH274248 1.804 2.490 9.562 0.4907 0.3757 0.5616 3048TIP3 H174249 1.828 2.421 9.625 -0.4395 1.5180 2.2471 3048TIP3 H274250 1.733 2.451 9.511 1.2025 -0.5485 0.2419 3049TIP3 OH274251 7.479 0.507 3.273 -0.4415 -0.1536 0.2393 3049TIP3 H174252 7.412 0.438 3.264 -1.4899 0.9227 -0.6378 3049TIP3 H274253 7.430 0.584 3.303 0.5166 0.4881 0.1910 3050TIP3 OH274254 0.769 0.559 0.559 -0.0549 -0.1735 -0.4991 3050TIP3 H174255 0.749 0.556 0.652 0.0717 -0.6760 -0.4842 3050TIP3 H274256 0.865 0.566 0.555 0.1045 -1.9597 -0.5903 3051TIP3 OH274257 1.790 1.035 1.208 0.4381 -0.0019 -0.0803 3051TIP3 H174258 1.842 1.007 1.132 0.6392 1.8338 -0.6535 3051TIP3 H274259 1.718 0.972 1.211 1.6499 -1.4759 -0.3980 3052TIP3 OH274260 1.273 2.326 3.853 0.7596 -0.1232 0.6542 3052TIP3 H174261 1.311 2.405 3.815 -0.4282 0.4375 0.5756 3052TIP3 H274262 1.301 2.327 3.944 2.1155 -0.5109 0.2643 3053TIP3 OH274263 7.170 3.315 12.322 0.5984 -0.4507 -0.1510 3053TIP3 H174264 7.166 3.289 12.414 -1.1010 -0.2787 -0.1621 3053TIP3 H274265 7.110 3.255 12.278 0.2798 0.4307 -0.9213 3054TIP3 OH274266 3.036 4.268 3.683 0.2407 0.0407 -0.5786 3054TIP3 H174267 3.007 4.349 3.641 -2.1261 0.6125 1.8586 3054TIP3 H274268 2.985 4.199 3.640 -1.3936 0.4945 0.5422 3055TIP3 OH274269 4.318 5.429 4.430 -0.3765 0.0392 -0.7556 3055TIP3 H174270 4.316 5.375 4.509 -1.2041 -0.6614 -1.2277 3055TIP3 H274271 4.319 5.519 4.462 0.7629 -0.2468 0.0478 3056TIP3 OH274272 9.430 7.075 9.282 0.5858 0.1944 -0.1058 3056TIP3 H174273 9.451 7.135 9.354 1.1874 -0.4531 0.2657 3056TIP3 H274274 9.495 7.094 9.214 0.3371 0.4517 -0.2724 3057TIP3 OH274275 4.198 9.798 12.479 -0.2044 -0.7488 -0.0223 3057TIP3 H174276 4.157 9.884 12.493 0.5019 -0.6382 1.5565 3057TIP3 H274277 4.235 9.804 12.391 0.0762 0.6925 0.1544 3058TIP3 OH274278 5.956 3.439 3.288 0.4349 0.0127 0.0997 3058TIP3 H174279 6.004 3.439 3.205 1.9705 0.3022 0.9365 3058TIP3 H274280 5.986 3.519 3.332 -1.3442 0.5436 0.3925 3059TIP3 OH274281 5.865 11.285 3.715 0.1406 -0.1847 0.1144 3059TIP3 H174282 5.801 11.356 3.711 1.6767 1.5751 3.1836 3059TIP3 H274283 5.893 11.273 3.624 -3.3668 -0.0819 -1.1637 3060TIP3 OH274284 8.120 12.230 10.981 -0.6709 0.7661 0.3271 3060TIP3 H174285 8.031 12.217 11.014 -1.2827 0.0780 -1.4732 3060TIP3 H274286 8.118 0.054 10.939 -1.1577 -0.1175 -1.5857 3061TIP3 OH274287 4.591 8.913 10.351 0.0092 0.2227 0.3085 3061TIP3 H174288 4.645 8.907 10.430 -0.7022 1.0173 0.8879 3061TIP3 H274289 4.638 8.974 10.295 0.0077 0.4642 0.5641 3062TIP3 OH274290 0.052 9.638 9.348 -0.2962 0.3180 -1.0426 3062TIP3 H174291 0.128 9.676 9.302 -0.0537 -1.4500 -2.2034 3062TIP3 H274292 0.074 9.645 9.441 1.6035 -0.6868 -1.3660 3063TIP3 OH274293 2.443 2.480 12.776 -0.2027 -0.2754 0.3106 3063TIP3 H174294 2.525 2.516 12.744 0.1034 -1.6954 -0.5760 3063TIP3 H274295 2.458 2.386 12.781 -1.2244 -0.4063 1.8085 3064TIP3 OH274296 7.620 12.033 12.561 -0.0914 0.1744 -0.1096 3064TIP3 H174297 7.640 11.940 12.556 1.4780 0.5331 -2.0010 3064TIP3 H274298 7.539 12.044 12.511 0.0899 -0.0925 -0.4623 3065TIP3 OH274299 10.075 2.272 1.534 0.1575 0.3289 -0.4738 3065TIP3 H174300 10.010 2.295 1.467 0.5488 0.1936 -0.9073 3065TIP3 H274301 10.025 2.270 1.616 -0.6260 -0.8699 -0.9429 3066TIP3 OH274302 6.419 10.964 11.562 -0.4511 0.2483 0.2398 3066TIP3 H174303 6.415 10.890 11.622 -0.3921 0.4650 0.5121 3066TIP3 H274304 6.352 10.945 11.496 -0.3952 -0.0746 0.2761 3067TIP3 OH274305 3.006 10.682 11.506 -0.0147 0.0094 -0.3008 3067TIP3 H174306 3.075 10.649 11.448 -0.1735 -0.4960 -0.2031 3067TIP3 H274307 2.976 10.763 11.464 -1.2287 -1.1464 -1.7842 3068TIP3 OH274308 7.756 4.347 9.918 0.0788 -0.5984 0.6609 3068TIP3 H174309 7.721 4.274 9.867 -0.7409 -1.4434 2.3548 3068TIP3 H274310 7.680 4.382 9.964 0.9422 -0.5178 2.0809 3069TIP3 OH274311 0.958 0.060 2.882 -0.2929 -0.0712 -0.0571 3069TIP3 H174312 0.929 0.151 2.890 1.4460 0.6797 -1.4334 3069TIP3 H274313 0.908 0.025 2.808 -1.4983 -0.4855 0.9405 3070TIP3 OH274314 8.744 6.633 11.147 0.3902 0.6316 0.3526 3070TIP3 H174315 8.689 6.556 11.157 0.2955 0.4980 -0.9855 3070TIP3 H274316 8.762 6.638 11.053 -0.1565 2.6002 0.2946 3071TIP3 OH274317 1.663 4.038 0.806 0.1503 -0.4628 0.3177 3071TIP3 H174318 1.751 4.001 0.820 0.3226 -0.8612 -1.5287 3071TIP3 H274319 1.680 4.128 0.777 0.0384 -0.8826 -1.1316 3072TIP3 OH274320 12.102 3.317 1.304 -0.1541 -0.1106 -0.4364 3072TIP3 H174321 12.061 3.320 1.390 -1.2921 -0.0615 -0.9595 3072TIP3 H274322 12.182 3.265 1.317 -0.5782 -0.5483 0.5358 3073TIP3 OH274323 9.494 11.477 13.369 -0.4317 0.2261 -0.3147 3073TIP3 H174324 9.478 11.526 13.288 0.3837 -2.2661 -2.0964 3073TIP3 H274325 9.500 11.386 13.341 3.0156 -0.4802 2.0634 3074TIP3 OH274326 9.798 4.670 12.117 0.5505 -0.0305 -0.2286 3074TIP3 H174327 9.749 4.743 12.080 1.5018 1.3176 1.0757 3074TIP3 H274328 9.761 4.592 12.075 -1.6501 1.0398 -0.3956 3075TIP3 OH274329 4.495 6.755 1.730 -0.5982 -0.3043 0.2671 3075TIP3 H174330 4.402 6.754 1.750 -0.9166 0.0924 -1.1000 3075TIP3 H274331 4.538 6.762 1.816 -1.8575 1.0509 0.8303 3076TIP3 OH274332 10.650 3.894 5.214 -0.3211 0.0213 0.1039 3076TIP3 H174333 10.728 3.921 5.262 1.2494 -1.2652 -1.6301 3076TIP3 H274334 10.604 3.836 5.274 1.6604 -1.6545 0.0945 3077TIP3 OH274335 1.954 8.741 12.950 -0.2605 0.1984 -0.3277 3077TIP3 H174336 1.971 8.647 12.955 -1.4875 -0.0161 0.1200 3077TIP3 H274337 1.859 8.748 12.946 -0.3666 1.4898 2.1797 3078TIP3 OH274338 8.204 1.828 9.772 -0.5331 0.1132 0.4216 3078TIP3 H174339 8.209 1.856 9.863 -0.9312 2.6359 -0.2294 3078TIP3 H274340 8.116 1.854 9.744 -0.6395 -1.1627 -0.5369 3079TIP3 OH274341 10.722 11.847 11.771 -0.3580 -0.2851 -0.0357 3079TIP3 H174342 10.703 11.941 11.775 1.6323 0.1361 1.8921 3079TIP3 H274343 10.794 11.840 11.708 -2.0058 -0.8972 -1.9427 3080TIP3 OH274344 1.655 10.612 11.137 -0.3530 0.3145 0.4853 3080TIP3 H174345 1.684 10.683 11.193 1.7817 0.0795 -0.2260 3080TIP3 H274346 1.676 10.532 11.185 1.6688 0.1073 -0.6468 3081TIP3 OH274347 8.713 2.814 5.757 0.2919 -0.7447 0.0223 3081TIP3 H174348 8.794 2.764 5.748 -0.0052 -1.2483 0.1168 3081TIP3 H274349 8.665 2.769 5.827 -0.7840 -1.4357 -1.1206 3082TIP3 OH274350 3.527 6.968 11.626 -0.2205 -0.5987 -0.5848 3082TIP3 H174351 3.593 6.967 11.557 0.5888 -1.7171 0.1531 3082TIP3 H274352 3.503 6.876 11.638 -1.0719 -0.3237 -0.0465 3083TIP3 OH274353 4.613 11.314 13.232 -0.6027 0.2036 -0.5185 3083TIP3 H174354 4.686 11.280 13.284 0.4205 -0.0269 -2.0328 3083TIP3 H274355 4.536 11.270 13.266 0.0710 -0.1446 0.6002 3084TIP3 OH274356 5.395 4.249 10.417 0.3052 0.6832 0.0468 3084TIP3 H174357 5.447 4.184 10.369 0.9217 1.3589 -0.2172 3084TIP3 H274358 5.455 4.285 10.481 -0.5717 -0.3786 1.5460 3085TIP3 OH274359 12.179 1.139 11.438 -0.1559 0.2103 -0.7688 3085TIP3 H174360 12.221 1.224 11.447 1.1372 -0.3612 -1.1574 3085TIP3 H274361 12.252 1.077 11.426 -1.0513 -0.9729 -0.2989 3086TIP3 OH274362 3.672 1.575 3.736 -0.4749 0.1264 0.0119 3086TIP3 H174363 3.703 1.625 3.661 0.2363 -2.1940 -1.3504 3086TIP3 H274364 3.739 1.589 3.803 0.2545 0.2037 -0.7081 3087TIP3 OH274365 2.896 0.600 3.384 0.1139 -0.9395 0.5550 3087TIP3 H174366 2.911 0.510 3.355 -0.8132 -0.7629 -0.5494 3087TIP3 H274367 2.805 0.602 3.412 0.3097 -0.4884 1.1907 3088TIP3 OH274368 10.673 2.245 3.473 -0.3989 -0.5133 0.2037 3088TIP3 H174369 10.635 2.197 3.547 0.0957 1.7142 2.0455 3088TIP3 H274370 10.662 2.338 3.497 -0.6163 0.3356 -2.7644 3089TIP3 OH274371 7.631 4.609 12.441 -0.1400 0.0086 -0.2566 3089TIP3 H174372 7.645 4.523 12.480 -1.1633 0.3048 0.7957 3089TIP3 H274373 7.640 4.671 12.514 -1.7515 0.6004 -0.5151 3090TIP3 OH274374 10.666 7.980 11.829 0.2903 0.5099 0.4749 3090TIP3 H174375 10.614 7.901 11.845 -1.7043 1.9265 1.3594 3090TIP3 H274376 10.732 7.952 11.764 -0.0258 -1.9634 1.0982 3091TIP3 OH274377 4.852 6.094 4.009 0.1904 0.2573 0.2754 3091TIP3 H174378 4.920 6.150 4.046 0.2545 0.3851 -0.0375 3091TIP3 H274379 4.778 6.153 3.994 -0.0192 0.1057 0.6799 3092TIP3 OH274380 8.313 3.390 9.906 -0.1862 0.1130 -0.1614 3092TIP3 H174381 8.248 3.324 9.882 -0.9005 1.0663 -0.9453 3092TIP3 H274382 8.373 3.393 9.831 -1.8440 2.3774 -1.5536 3093TIP3 OH274383 7.802 9.344 12.621 -0.3044 -0.5266 0.0611 3093TIP3 H174384 7.748 9.269 12.644 -2.1242 1.1566 1.5774 3093TIP3 H274385 7.760 9.381 12.543 -0.1848 -0.3435 0.0808 3094TIP3 OH274386 2.854 9.128 3.851 0.5113 0.7458 -0.0145 3094TIP3 H174387 2.917 9.065 3.886 2.2886 0.8151 -2.8124 3094TIP3 H274388 2.783 9.073 3.815 -0.6246 0.6346 2.2398 3095TIP3 OH274389 3.519 2.734 0.565 0.2143 0.2216 0.0625 3095TIP3 H174390 3.547 2.821 0.594 -0.8735 0.6653 -0.1707 3095TIP3 H274391 3.488 2.692 0.645 0.7196 0.0481 0.1716 3096TIP3 OH274392 0.837 0.333 10.917 0.1133 -0.1900 -0.0053 3096TIP3 H174393 0.888 0.281 10.979 0.8053 1.5415 0.9436 3096TIP3 H274394 0.857 0.294 10.831 1.1520 -1.0239 0.5911 3097TIP3 OH274395 2.032 2.810 10.378 -0.0192 -0.0319 0.1578 3097TIP3 H174396 2.083 2.796 10.299 -0.2491 -2.5386 0.3824 3097TIP3 H274397 2.017 2.722 10.414 -1.1369 0.9096 2.2140 3098TIP3 OH274398 3.992 3.523 11.585 -0.8655 0.2995 0.3294 3098TIP3 H174399 4.005 3.451 11.524 -2.1138 -1.1239 1.6741 3098TIP3 H274400 3.967 3.597 11.529 -2.0855 -0.9817 -0.9116 3099TIP3 OH274401 9.667 4.523 1.680 -0.3076 -0.5815 -0.3700 3099TIP3 H174402 9.704 4.602 1.720 -2.4648 -0.1363 0.9068 3099TIP3 H274403 9.607 4.556 1.613 -2.6865 -0.9573 1.4566 3100TIP3 OH274404 3.381 3.107 0.571 0.3931 -0.1934 0.0819 3100TIP3 H174405 3.415 3.194 0.589 0.3663 0.2616 -1.8503 3100TIP3 H274406 3.446 3.047 0.608 0.8580 0.6349 0.6416 3101TIP3 OH274407 0.258 4.221 0.048 -0.1337 0.1876 -0.2372 3101TIP3 H174408 0.255 4.282 0.121 1.7265 0.4914 -0.3665 3101TIP3 H274409 0.171 4.228 0.007 -0.9752 0.4882 1.5228 3102TIP3 OH274410 3.646 11.744 9.681 0.3315 -0.3398 0.1803 3102TIP3 H174411 3.611 11.739 9.592 1.9595 1.0288 -0.5936 3102TIP3 H274412 3.670 11.653 9.701 -1.8625 -1.0039 0.0498 3103TIP3 OH274413 11.716 6.566 9.324 -0.0297 -0.3498 -0.4913 3103TIP3 H174414 11.700 6.563 9.229 -0.7043 -3.1442 -0.3601 3103TIP3 H274415 11.794 6.513 9.336 0.2317 0.2481 0.5223 3104TIP3 OH274416 7.059 9.384 11.665 0.2263 -0.1289 0.1358 3104TIP3 H174417 7.114 9.448 11.619 0.4358 0.5097 1.2396 3104TIP3 H274418 7.118 9.310 11.681 0.4924 0.1480 0.4478 3105TIP3 OH274419 4.720 8.616 11.116 -0.1702 0.9436 -0.7519 3105TIP3 H174420 4.805 8.582 11.088 0.0260 2.9589 -2.9309 3105TIP3 H274421 4.694 8.675 11.046 -2.9116 1.1952 0.3578 3106TIP3 OH274422 8.244 3.418 10.601 0.5474 0.0225 -0.8642 3106TIP3 H174423 8.246 3.465 10.518 0.5595 0.9532 -0.3517 3106TIP3 H274424 8.152 3.420 10.628 0.7187 0.7953 -0.2805 3107TIP3 OH274425 4.041 8.075 2.756 -0.2921 -0.3568 -0.4105 3107TIP3 H174426 4.011 7.987 2.734 -1.0963 0.4276 -2.8079 3107TIP3 H274427 4.131 8.079 2.722 -0.0693 -0.4047 0.1636 3108TIP3 OH274428 10.985 8.840 3.384 -0.0187 0.2931 0.4040 3108TIP3 H174429 11.056 8.785 3.416 -0.1725 -0.6217 -0.7500 3108TIP3 H274430 10.984 8.915 3.443 2.1355 0.5086 0.2451 3109TIP3 OH274431 10.721 2.769 12.694 -0.2856 -0.0380 -0.3626 3109TIP3 H174432 10.673 2.700 12.740 -0.4276 -0.1601 -0.6901 3109TIP3 H274433 10.668 2.847 12.708 -1.5916 -0.5064 -2.2270 3110TIP3 OH274434 5.276 11.318 3.090 0.8062 -0.4023 0.1634 3110TIP3 H174435 5.268 11.264 3.011 0.3549 -1.0719 0.6499 3110TIP3 H274436 5.278 11.254 3.162 0.1310 0.2309 0.7622 3111TIP3 OH274437 5.581 5.495 5.372 -0.6089 0.2008 -0.2010 3111TIP3 H174438 5.517 5.438 5.330 0.0505 -0.1558 -0.7255 3111TIP3 H274439 5.589 5.460 5.461 -0.9363 0.0792 -0.2174 3112TIP3 OH274440 10.590 2.313 3.832 -0.0812 -0.1563 -0.4784 3112TIP3 H174441 10.635 2.389 3.795 -0.9527 0.7628 0.3166 3112TIP3 H274442 10.586 2.250 3.760 1.7094 0.0493 -0.8203 3113TIP3 OH274443 6.755 9.091 10.802 0.6490 0.5891 -0.0720 3113TIP3 H174444 6.735 9.115 10.712 3.5508 3.2683 -0.1826 3113TIP3 H274445 6.708 9.155 10.855 1.9394 1.4551 0.0679 3114TIP3 OH274446 2.531 8.262 3.207 -0.3433 0.0509 0.2792 3114TIP3 H174447 2.479 8.316 3.148 -0.5648 0.4154 0.7996 3114TIP3 H274448 2.621 8.289 3.191 -0.5524 1.7101 1.6176 3115TIP3 OH274449 3.287 6.395 13.754 -0.2793 0.7053 -0.3304 3115TIP3 H174450 3.256 6.348 13.677 1.4349 0.7415 -1.1009 3115TIP3 H274451 3.280 6.488 13.730 -1.5287 0.7926 0.3147 3116TIP3 OH274452 0.018 4.359 10.436 0.0225 0.8301 0.2169 3116TIP3 H174453 0.013 4.264 10.442 -2.0597 0.9645 1.6464 3116TIP3 H274454 0.108 4.380 10.459 0.2008 -0.7385 1.0778 3117TIP3 OH274455 5.591 8.643 2.824 -0.1958 -0.7812 -1.1924 3117TIP3 H174456 5.527 8.706 2.793 -0.0436 -0.6147 -1.1653 3117TIP3 H274457 5.665 8.695 2.854 -0.3701 -0.9329 -0.4726 3118TIP3 OH274458 6.284 2.883 13.911 -0.1882 0.3614 0.1010 3118TIP3 H174459 6.249 2.888 13.822 2.6557 -0.4352 -1.1708 3118TIP3 H274460 6.261 2.795 13.941 1.7917 -0.6788 -1.2680 3119TIP3 OH274461 7.034 6.656 12.665 -0.1197 -0.0588 -0.0860 3119TIP3 H174462 6.960 6.634 12.721 -0.8688 -1.4506 -1.5333 3119TIP3 H274463 7.111 6.622 12.711 -0.7032 -1.0480 0.1888 3120TIP3 OH274464 6.709 3.361 3.718 0.2415 -0.2299 0.2300 3120TIP3 H174465 6.771 3.298 3.683 -0.9486 -1.1451 -0.2904 3120TIP3 H274466 6.642 3.308 3.761 -0.4478 0.6948 0.3372 3121TIP3 OH274467 11.848 2.656 13.850 -0.3196 -0.0953 -0.5632 3121TIP3 H174468 11.845 2.722 13.919 0.7648 0.2511 -0.8164 3121TIP3 H274469 11.857 2.573 13.896 -0.5042 0.0520 -0.2610 3122TIP3 OH274470 9.634 11.937 1.838 0.0297 -0.1123 -0.0758 3122TIP3 H174471 9.707 11.875 1.834 -1.8536 -2.4922 0.2716 3122TIP3 H274472 9.643 11.989 1.758 1.1883 -1.4699 -0.8758 3123TIP3 OH274473 0.655 11.780 9.838 -0.2805 -0.2710 0.3506 3123TIP3 H174474 0.655 11.774 9.933 -0.7948 2.1341 0.5670 3123TIP3 H274475 0.563 11.792 9.814 0.1450 3.8042 0.0674 3124TIP3 OH274476 7.239 4.670 3.923 0.1093 -0.2138 -0.5138 3124TIP3 H174477 7.312 4.716 3.882 2.0229 -2.3160 0.3282 3124TIP3 H274478 7.214 4.725 3.998 -0.1160 1.1909 -1.5907 3125TIP3 OH274479 1.918 4.749 12.626 0.0557 0.2461 0.1295 3125TIP3 H174480 1.914 4.656 12.648 1.1209 0.4400 1.2942 3125TIP3 H274481 1.922 4.752 12.531 -1.4959 -0.8172 -0.0070 3126TIP3 OH274482 4.487 2.625 10.779 -0.3612 -0.3196 -0.7210 3126TIP3 H174483 4.580 2.603 10.774 -0.5469 -1.1113 -0.7803 3126TIP3 H274484 4.445 2.566 10.717 -1.2301 -1.9442 1.2915 3127TIP3 OH274485 6.508 0.337 9.782 -0.4997 -0.1944 0.5426 3127TIP3 H174486 6.540 0.390 9.709 -1.6579 0.6193 0.5992 3127TIP3 H274487 6.564 0.260 9.782 0.7508 0.6917 -0.0012 3128TIP3 OH274488 9.445 5.325 2.836 -0.2150 -0.2578 0.1019 3128TIP3 H174489 9.442 5.263 2.909 0.9272 -0.1687 0.2535 3128TIP3 H274490 9.455 5.411 2.878 -1.6340 0.0354 -0.1117 3129TIP3 OH274491 8.512 11.845 2.846 0.1705 0.0556 0.0429 3129TIP3 H174492 8.545 11.929 2.814 2.8357 -1.2602 -0.9219 3129TIP3 H274493 8.581 11.812 2.904 -0.9350 -1.3652 0.6134 3130TIP3 OH274494 0.687 5.172 12.728 -0.0950 0.0992 0.0684 3130TIP3 H174495 0.747 5.246 12.738 -1.0719 0.7766 1.1238 3130TIP3 H274496 0.607 5.211 12.694 -0.6431 -0.4684 0.6969 3131TIP3 OH274497 0.511 6.292 11.177 -0.4403 -0.3347 -0.7518 3131TIP3 H174498 0.417 6.275 11.182 -0.4694 -0.2261 -0.9465 3131TIP3 H274499 0.531 6.289 11.084 -0.2527 -0.3415 -0.7114 3132TIP3 OH274500 10.525 11.180 12.418 0.3454 0.5900 0.0741 3132TIP3 H174501 10.521 11.092 12.382 0.9350 1.2207 -1.6248 3132TIP3 H274502 10.540 11.167 12.512 2.7981 -1.1300 -0.4622 3133TIP3 OH274503 1.363 2.046 1.070 -0.1181 -0.2430 -0.3686 3133TIP3 H174504 1.296 1.981 1.050 -1.0345 1.2724 -2.7275 3133TIP3 H274505 1.317 2.130 1.065 1.5996 0.7399 -0.3453 3134TIP3 OH274506 6.112 11.771 2.883 0.3446 0.4800 0.2358 3134TIP3 H174507 6.126 11.866 2.884 1.2379 0.4705 -2.5871 3134TIP3 H274508 6.096 11.748 2.975 -0.5470 3.4274 0.9311 3135TIP3 OH274509 11.059 5.717 13.490 0.9249 0.2116 -0.0336 3135TIP3 H174510 11.141 5.718 13.538 -0.2342 -1.0171 2.1065 3135TIP3 H274511 11.020 5.803 13.506 0.8567 0.0468 0.7115 3136TIP3 OH274512 9.830 6.148 2.045 -0.1817 -0.1875 -0.6525 3136TIP3 H174513 9.750 6.122 2.000 0.3799 -0.3630 -1.5786 3136TIP3 H274514 9.849 6.075 2.104 -1.9050 0.8257 1.2703 3137TIP3 OH274515 3.000 5.126 11.882 -0.1419 -0.1796 0.5180 3137TIP3 H174516 2.918 5.089 11.915 -1.1778 2.0914 0.6776 3137TIP3 H274517 3.043 5.163 11.959 -0.9431 2.1654 -0.0940 3138TIP3 OH274518 2.114 11.041 4.649 -0.1978 -0.3722 -0.1545 3138TIP3 H174519 2.164 11.078 4.722 0.0849 -1.9011 0.4648 3138TIP3 H274520 2.151 10.953 4.637 -1.8037 -1.0272 -0.5934 3139TIP3 OH274521 12.172 10.687 0.612 0.0977 -0.1380 -0.5393 3139TIP3 H174522 12.176 10.782 0.602 -0.1800 -0.0401 0.2318 3139TIP3 H274523 12.105 10.659 0.550 0.3958 0.1356 -0.9857 3140TIP3 OH274524 5.992 10.044 1.879 0.4062 -0.6224 -0.7638 3140TIP3 H174525 5.992 10.028 1.784 1.1400 -1.3320 -0.6675 3140TIP3 H274526 6.076 10.087 1.895 -0.8243 1.9291 -0.7640 3141TIP3 OH274527 6.534 0.716 14.167 -0.1271 0.0387 0.2425 3141TIP3 H174528 6.564 0.628 14.191 0.7081 0.7281 1.8874 3141TIP3 H274529 6.469 0.701 14.099 -0.2271 -1.8773 0.6932 3142TIP3 OH274530 12.056 2.161 13.089 0.3149 -0.9176 0.3061 3142TIP3 H174531 12.020 2.075 13.068 1.9534 -1.2564 -1.3606 3142TIP3 H274532 12.024 2.218 13.019 0.3084 -0.4625 0.6745 3143TIP3 OH274533 0.765 1.498 13.292 0.3731 -0.4600 0.4506 3143TIP3 H174534 0.837 1.531 13.238 2.0420 -3.6023 0.5783 3143TIP3 H274535 0.804 1.483 13.378 -1.0983 0.0473 1.2476 3144TIP3 OH274536 5.181 1.909 12.342 -0.5937 0.1724 0.1461 3144TIP3 H174537 5.175 1.940 12.433 1.8017 1.2051 0.0305 3144TIP3 H274538 5.268 1.869 12.336 -0.7296 0.0679 -1.6996 3145TIP3 OH274539 6.418 1.246 4.983 -0.0442 -0.2701 0.2194 3145TIP3 H174540 6.323 1.235 4.974 -0.0523 0.2097 -0.3084 3145TIP3 H274541 6.453 1.159 4.965 -0.4938 -0.9727 2.4492 3146TIP3 OH274542 9.956 8.977 12.196 -0.6795 0.0014 0.5552 3146TIP3 H174543 9.912 9.039 12.253 0.2209 -1.4734 3.0363 3146TIP3 H274544 9.923 8.891 12.223 1.0631 -0.8762 0.0611 3147TIP3 OH274545 0.640 3.584 5.049 -0.1287 0.2764 -0.1219 3147TIP3 H174546 0.730 3.557 5.066 -0.5573 0.0428 2.0815 3147TIP3 H274547 0.634 3.588 4.953 2.4034 1.0068 -0.3341 3148TIP3 OH274548 11.569 6.304 12.597 0.0215 0.2324 -0.3800 3148TIP3 H174549 11.598 6.262 12.516 1.0790 -0.3530 0.2667 3148TIP3 H274550 11.647 6.351 12.628 -0.3128 0.2927 0.3849 3149TIP3 OH274551 10.592 2.960 3.966 -0.3307 0.0376 1.2201 3149TIP3 H174552 10.675 2.951 3.920 -2.3425 0.0227 -2.8498 3149TIP3 H274553 10.554 2.872 3.964 -2.1338 0.7572 -0.8848 3150TIP3 OH274554 4.636 4.090 2.154 -0.6679 0.3425 0.1009 3150TIP3 H174555 4.556 4.103 2.104 -1.1271 0.2992 0.8197 3150TIP3 H274556 4.636 4.160 2.219 -0.3307 0.0960 0.3735 3151TIP3 OH274557 7.835 4.661 10.834 0.0087 -0.2720 0.3399 3151TIP3 H174558 7.829 4.568 10.812 -3.0365 0.0543 -0.6115 3151TIP3 H274559 7.818 4.664 10.929 0.1919 -0.6765 0.3895 3152TIP3 OH274560 10.485 4.849 5.238 -0.4266 -0.4202 -0.0420 3152TIP3 H174561 10.502 4.764 5.278 -1.7235 -0.1501 1.1663 3152TIP3 H274562 10.428 4.894 5.301 -0.1818 1.1459 -0.8945 3153TIP3 OH274563 5.868 1.593 1.513 -0.1084 -0.2869 -0.0817 3153TIP3 H174564 5.855 1.565 1.603 -2.0823 -0.9050 -0.5109 3153TIP3 H274565 5.857 1.688 1.515 0.2524 -0.2518 0.3790 3154TIP3 OH274566 12.071 2.931 0.222 0.8246 0.3887 0.0634 3154TIP3 H174567 12.107 2.849 0.188 0.6305 -0.0525 0.9098 3154TIP3 H274568 11.984 2.907 0.255 2.5935 -0.2842 5.0804 3155TIP3 OH274569 5.710 0.746 3.705 0.0011 0.1310 0.1846 3155TIP3 H174570 5.700 0.679 3.637 -1.5322 0.3558 0.1669 3155TIP3 H274571 5.701 0.829 3.658 0.5517 0.3362 0.4252 3156TIP3 OH274572 10.625 6.127 14.091 0.0828 -0.0890 -0.1762 3156TIP3 H174573 10.606 6.175 14.171 1.6885 0.4747 -0.0961 3156TIP3 H274574 10.621 6.194 14.022 0.7233 -0.1453 -0.2764 3157TIP3 OH274575 3.909 8.046 13.763 0.8633 0.0347 0.3281 3157TIP3 H174576 3.912 7.954 13.790 -1.9649 -0.4091 -0.5571 3157TIP3 H274577 3.896 8.043 13.669 1.7013 1.4050 0.1456 3158TIP3 OH274578 11.569 10.549 10.994 -0.0369 0.5429 0.1575 3158TIP3 H174579 11.564 10.538 10.899 0.9362 -2.3832 0.3481 3158TIP3 H274580 11.645 10.606 11.007 1.2719 -0.8928 -0.8026 3159TIP3 OH274581 10.587 2.059 1.617 -0.7726 0.3401 -0.0226 3159TIP3 H174582 10.528 2.134 1.616 -0.1400 0.8761 -1.4831 3159TIP3 H274583 10.666 2.092 1.574 -1.1195 -1.6308 -2.3594 3160TIP3 OH274584 0.681 10.706 4.212 0.1934 -0.8308 -0.1449 3160TIP3 H174585 0.716 10.761 4.283 -1.9118 -1.5335 1.5687 3160TIP3 H274586 0.748 10.639 4.199 -0.0689 -1.7360 2.5099 3161TIP3 OH274587 7.655 8.184 1.863 -0.8678 -0.0739 -0.8868 3161TIP3 H174588 7.623 8.106 1.909 -0.2984 -0.8527 -1.7735 3161TIP3 H274589 7.750 8.178 1.869 -0.8191 1.1618 -0.0057 3162TIP3 OH274590 5.254 2.444 3.732 -0.3052 -0.2626 -0.2756 3162TIP3 H174591 5.192 2.489 3.675 0.7781 0.8709 -0.6155 3162TIP3 H274592 5.227 2.467 3.821 -0.1086 0.5918 -0.4341 3163TIP3 OH274593 10.767 4.245 1.328 0.0869 -0.0986 -0.2594 3163TIP3 H174594 10.707 4.313 1.361 -0.9327 -1.2228 0.2749 3163TIP3 H274595 10.749 4.241 1.234 0.0094 0.2239 -0.2619 3164TIP3 OH274596 0.376 1.006 3.339 -0.2293 0.0156 -0.4813 3164TIP3 H174597 0.395 1.005 3.245 0.1629 0.7580 -0.4211 3164TIP3 H274598 0.449 1.054 3.377 0.5543 -1.8014 0.4347 3165TIP3 OH274599 2.042 7.581 10.174 -0.6015 0.1704 0.0128 3165TIP3 H174600 1.960 7.625 10.153 -0.7142 0.3118 0.7247 3165TIP3 H274601 2.050 7.588 10.269 -0.1022 -0.4394 0.0276 3166TIP3 OH274602 10.935 2.601 12.195 0.4370 -0.0823 0.5833 3166TIP3 H174603 10.911 2.629 12.106 0.1032 0.6137 0.8879 3166TIP3 H274604 10.853 2.574 12.235 0.8086 -2.0230 0.1410 3167TIP3 OH274605 9.077 1.546 12.838 -0.5775 0.1038 -0.2261 3167TIP3 H174606 8.990 1.564 12.802 0.0015 1.1010 -1.1941 3167TIP3 H274607 9.063 1.475 12.900 -1.5668 -2.1541 -2.8013 3168TIP3 OH274608 5.475 0.809 13.812 0.1846 -0.4042 -0.2124 3168TIP3 H174609 5.502 0.720 13.789 -1.1716 -0.9045 0.0277 3168TIP3 H274610 5.551 0.846 13.856 1.1671 -1.0496 -1.2997 3169TIP3 OH274611 9.457 10.501 0.882 0.2050 -0.0811 -0.1589 3169TIP3 H174612 9.418 10.563 0.944 -2.8521 -2.8149 0.9736 3169TIP3 H274613 9.442 10.540 0.797 -2.0281 0.6377 0.4907 3170TIP3 OH274614 2.824 0.369 0.149 0.1432 0.2353 0.9110 3170TIP3 H174615 2.858 0.284 0.122 -1.4025 0.4527 -2.1928 3170TIP3 H274616 2.880 0.433 0.105 0.2673 0.7880 1.8526 3171TIP3 OH274617 9.138 0.061 10.249 -0.3288 -0.8181 -0.3723 3171TIP3 H174618 9.061 0.052 10.306 0.1497 1.4603 0.7461 3171TIP3 H274619 9.183 12.238 10.256 -0.5770 -0.8210 2.2763 3172TIP3 OH274620 11.419 4.436 12.352 -0.2494 0.7047 -0.6313 3172TIP3 H174621 11.391 4.513 12.304 -2.1911 1.4815 1.5435 3172TIP3 H274622 11.377 4.363 12.306 -1.2589 1.3186 -0.7161 3173TIP3 OH274623 11.860 1.391 13.886 0.5382 -0.2125 0.2504 3173TIP3 H174624 11.828 1.381 13.976 1.2288 -1.7081 0.3485 3173TIP3 H274625 11.836 1.310 13.842 1.9527 -0.3414 -0.3464 3174TIP3 OH274626 4.930 5.528 13.268 0.4488 0.3633 -0.7823 3174TIP3 H174627 4.929 5.568 13.181 0.1360 -1.7409 -1.8041 3174TIP3 H274628 5.023 5.511 13.284 0.5052 0.7324 -0.7066 3175TIP3 OH274629 10.179 9.773 10.191 -0.3416 -0.0841 0.3009 3175TIP3 H174630 10.262 9.814 10.219 0.8349 -2.3707 0.3945 3175TIP3 H274631 10.200 9.729 10.109 -1.5629 -0.4804 0.1820 3176TIP3 OH274632 11.666 0.587 9.057 0.7339 0.5530 0.8545 3176TIP3 H174633 11.615 0.529 9.001 1.1727 0.0705 0.9385 3176TIP3 H274634 11.693 0.531 9.130 0.8568 0.9614 1.1258 3177TIP3 OH274635 3.369 5.149 1.995 0.0710 -0.0270 -0.4501 3177TIP3 H174636 3.425 5.224 2.015 2.2499 -2.2230 2.4786 3177TIP3 H274637 3.317 5.178 1.920 0.3278 4.5848 0.8171 3178TIP3 OH274638 0.068 7.887 3.374 0.4661 -0.2416 0.1749 3178TIP3 H174639 0.069 7.848 3.286 2.6347 -0.6734 0.3433 3178TIP3 H274640 0.088 7.815 3.433 -0.5477 0.1334 1.0057 3179TIP3 OH274641 2.231 3.257 0.978 0.1853 0.0674 0.2867 3179TIP3 H174642 2.162 3.302 0.929 0.2515 0.7772 0.8314 3179TIP3 H274643 2.298 3.324 0.993 1.1983 -0.7120 -0.5920 3180TIP3 OH274644 9.560 3.600 14.183 0.5060 0.7337 0.2967 3180TIP3 H174645 9.630 3.647 14.138 0.1754 0.7654 -0.1907 3180TIP3 H274646 9.486 3.660 14.183 1.4110 2.0722 3.7797 3181TIP3 OH274647 10.856 0.935 12.742 -0.6738 0.7108 0.1151 3181TIP3 H174648 10.920 0.863 12.747 -1.0571 0.4481 1.5483 3181TIP3 H274649 10.796 0.909 12.672 -2.6960 -2.0039 2.6080 3182TIP3 OH274650 8.019 0.386 13.265 -0.4636 -0.0165 -0.2086 3182TIP3 H174651 7.989 0.345 13.184 -2.0263 0.5383 0.0479 3182TIP3 H274652 7.939 0.421 13.305 0.5708 1.8148 0.3878 3183TIP3 OH274653 7.708 7.562 9.536 -0.1968 0.5474 0.2320 3183TIP3 H174654 7.762 7.491 9.500 -0.2250 0.5872 0.1115 3183TIP3 H274655 7.718 7.634 9.473 -0.3175 0.5855 0.2569 3184TIP3 OH274656 4.525 2.896 4.356 -0.3864 -0.6193 0.3217 3184TIP3 H174657 4.529 2.833 4.428 2.0244 -0.0533 0.7801 3184TIP3 H274658 4.559 2.848 4.280 -0.1272 -0.3575 0.2711 3185TIP3 OH274659 5.636 7.179 9.990 0.6122 -0.0602 -0.1243 3185TIP3 H174660 5.644 7.263 10.034 1.3638 -1.4640 2.6560 3185TIP3 H274661 5.669 7.195 9.901 2.6112 2.1180 0.9014 3186TIP3 OH274662 4.460 1.898 1.486 -0.8914 -0.5045 -0.2452 3186TIP3 H174663 4.427 1.983 1.458 -0.8895 -0.7218 -0.9185 3186TIP3 H274664 4.484 1.911 1.578 -1.5591 0.0242 -0.1357 3187TIP3 OH274665 9.719 1.785 1.637 0.3564 -0.0394 -0.4552 3187TIP3 H174666 9.669 1.859 1.603 0.9490 0.7713 0.4080 3187TIP3 H274667 9.679 1.709 1.595 0.2185 0.8038 -1.9564 3188TIP3 OH274668 11.384 5.981 12.756 1.0135 0.0477 0.0815 3188TIP3 H174669 11.360 5.892 12.782 -0.1992 0.0511 -0.9333 3188TIP3 H274670 11.398 6.028 12.838 1.2911 -0.9658 0.6332 3189TIP3 OH274671 2.836 10.833 12.096 0.5671 0.0101 0.2435 3189TIP3 H174672 2.781 10.755 12.110 -0.9776 0.7807 -1.1281 3189TIP3 H274673 2.840 10.876 12.181 2.6116 -2.2186 1.3894 3190TIP3 OH274674 6.356 2.864 12.828 0.6411 -0.1347 0.3079 3190TIP3 H174675 6.309 2.890 12.748 0.8062 -0.0956 0.2236 3190TIP3 H274676 6.306 2.789 12.861 1.0239 -0.6568 -0.2683 3191TIP3 OH274677 8.105 5.696 13.361 0.2797 0.0839 -0.0115 3191TIP3 H174678 8.171 5.632 13.387 0.7275 0.7503 0.5525 3191TIP3 H274679 8.055 5.653 13.292 2.8273 0.3890 -2.2032 3192TIP3 OH274680 5.213 0.992 13.107 0.0172 0.2837 0.4213 3192TIP3 H174681 5.243 0.961 13.022 -1.2873 2.3931 -0.8882 3192TIP3 H274682 5.284 1.047 13.139 1.6000 -2.4380 1.9677 3193TIP3 OH274683 7.659 8.629 12.625 -0.0631 -0.0454 -0.2300 3193TIP3 H174684 7.716 8.575 12.680 -0.8927 0.1149 0.8230 3193TIP3 H274685 7.588 8.571 12.599 -2.5047 1.0620 3.2152 3194TIP3 OH274686 6.135 5.470 0.308 -0.4521 -0.0253 -0.0715 3194TIP3 H174687 6.058 5.506 0.353 -0.5736 -0.3667 -0.0026 3194TIP3 H274688 6.102 5.445 0.222 -0.0340 1.4044 -0.6701 3195TIP3 OH274689 7.832 2.669 0.468 0.1362 -0.5268 -0.0766 3195TIP3 H174690 7.914 2.718 0.464 -0.8496 1.5322 2.2717 3195TIP3 H274691 7.856 2.584 0.504 1.4951 -0.7595 -1.4559 3196TIP3 OH274692 12.064 9.884 9.389 0.2960 1.0480 -0.6708 3196TIP3 H174693 12.153 9.859 9.365 0.9019 -0.7796 2.8043 3196TIP3 H274694 12.075 9.934 9.470 -1.8372 -1.2047 1.1758 3197TIP3 OH274695 4.602 10.429 11.123 0.2870 0.6416 0.3879 3197TIP3 H174696 4.580 10.446 11.032 1.9136 -0.6310 -0.2899 3197TIP3 H274697 4.650 10.346 11.122 1.8618 1.4330 2.1618 3198TIP3 OH274698 11.536 0.312 1.486 -0.1743 -0.2265 -0.2021 3198TIP3 H174699 11.475 0.278 1.551 -1.8722 1.1898 -0.9640 3198TIP3 H274700 11.578 0.387 1.529 2.4241 -2.1777 0.9305 3199TIP3 OH274701 9.735 9.774 13.829 0.1579 0.3725 0.6579 3199TIP3 H174702 9.807 9.793 13.768 -1.5547 -0.3658 -1.7295 3199TIP3 H274703 9.712 9.859 13.867 0.1366 1.1784 -1.0893 3200TIP3 OH274704 6.015 5.763 9.314 0.1688 0.5698 0.5008 3200TIP3 H174705 5.974 5.688 9.272 2.0241 -0.5334 0.5739 3200TIP3 H274706 6.104 5.766 9.277 -0.0093 3.0488 0.1088 3201TIP3 OH274707 9.129 2.720 13.399 -0.0916 -0.2962 -0.3084 3201TIP3 H174708 9.195 2.671 13.449 1.2096 0.4581 -1.2316 3201TIP3 H274709 9.046 2.678 13.422 0.8090 -1.9771 0.0814 3202TIP3 OH274710 9.023 12.205 4.521 -0.2585 0.2811 0.5332 3202TIP3 H174711 8.934 12.238 4.529 0.0040 0.6846 2.0108 3202TIP3 H274712 9.066 12.229 4.603 1.4769 0.8599 -0.4825 3203TIP3 OH274713 3.603 5.702 1.942 0.1530 -0.2484 -0.2384 3203TIP3 H174714 3.653 5.775 1.905 -0.3096 0.2804 0.1716 3203TIP3 H274715 3.662 5.627 1.937 0.5997 0.1344 -0.7435 3204TIP3 OH274716 7.380 9.611 9.857 -0.3397 0.2949 -0.7417 3204TIP3 H174717 7.396 9.616 9.763 1.4394 3.6755 -0.4070 3204TIP3 H274718 7.439 9.542 9.888 0.1154 0.1240 -1.9260 3205TIP3 OH274719 6.558 11.915 9.764 0.1770 0.3567 0.2359 3205TIP3 H174720 6.521 11.973 9.831 -1.8853 1.1907 -1.5109 3205TIP3 H274721 6.652 11.933 9.767 0.0359 1.0642 2.2092 3206TIP3 OH274722 1.409 4.117 0.245 -0.3111 0.2266 0.3693 3206TIP3 H174723 1.343 4.099 0.311 1.1667 -4.0149 0.9598 3206TIP3 H274724 1.492 4.099 0.289 0.9062 0.1585 -1.8269 3207TIP3 OH274725 10.186 3.040 10.906 -0.0784 0.2808 0.3382 3207TIP3 H174726 10.246 3.080 10.968 -0.3036 -0.3983 1.0118 3207TIP3 H274727 10.116 3.105 10.895 -0.1606 0.3103 0.9850 3208TIP3 OH274728 2.197 4.215 10.125 -0.6155 -0.2467 -0.0496 3208TIP3 H174729 2.101 4.211 10.121 -0.9266 1.2081 3.0203 3208TIP3 H274730 2.222 4.142 10.181 -0.2487 0.9355 1.3963 3209TIP3 OH274731 1.255 2.072 1.360 -0.0918 -0.8771 -0.1665 3209TIP3 H174732 1.329 2.113 1.315 -2.2193 1.2023 -2.0468 3209TIP3 H274733 1.227 2.003 1.300 -0.3180 -0.9609 0.0373 3210TIP3 OH274734 4.530 7.069 0.178 -0.0389 -0.6689 0.0014 3210TIP3 H174735 4.573 7.155 0.178 -2.7068 0.7958 -1.2892 3210TIP3 H274736 4.572 7.020 0.107 -0.4585 0.7129 -1.2423 3211TIP3 OH274737 4.642 8.018 4.762 -0.1462 0.8897 0.2231 3211TIP3 H174738 4.604 7.930 4.771 -0.1594 0.7027 -1.4855 3211TIP3 H274739 4.567 8.077 4.767 -0.1874 0.7878 0.9178 3212TIP3 OH274740 7.092 9.204 11.411 -0.3858 -0.3752 0.1846 3212TIP3 H174741 7.184 9.230 11.417 -0.2182 -1.0585 0.8099 3212TIP3 H274742 7.090 9.118 11.453 -0.9934 -1.1565 -1.3726 3213TIP3 OH274743 7.883 1.182 2.322 -0.4770 -0.2447 0.1602 3213TIP3 H174744 7.951 1.133 2.366 1.5891 1.7508 -0.6230 3213TIP3 H274745 7.893 1.159 2.229 -0.1267 0.8742 -0.0906 3214TIP3 OH274746 10.105 1.047 14.156 -0.2812 0.2335 -0.0867 3214TIP3 H174747 10.193 1.084 14.150 0.1084 -0.3259 1.6464 3214TIP3 H274748 10.066 1.091 14.232 -0.6322 -1.2134 0.5980 3215TIP3 OH274749 2.412 11.668 13.398 0.7972 -0.5321 -0.1710 3215TIP3 H174750 2.334 11.615 13.413 0.9686 -0.3388 1.7627 3215TIP3 H274751 2.383 11.758 13.412 1.1741 -0.3830 -0.3402 3216TIP3 OH274752 7.477 8.117 2.247 -0.2695 0.3471 -0.0684 3216TIP3 H174753 7.537 8.133 2.319 0.3077 0.1124 -0.4953 3216TIP3 H274754 7.533 8.102 2.171 -0.8668 0.4108 -0.5316 3217TIP3 OH274755 7.587 4.018 0.835 -0.2157 -0.1387 -0.9405 3217TIP3 H174756 7.573 3.955 0.906 -0.1689 1.0554 0.1929 3217TIP3 H274757 7.517 4.000 0.772 -0.7129 -0.7588 -0.2315 3218TIP3 OH274758 1.612 8.720 1.848 0.1564 0.7218 -0.4567 3218TIP3 H174759 1.648 8.764 1.925 2.9424 -2.7921 0.5313 3218TIP3 H274760 1.568 8.642 1.884 0.7157 -0.5148 -2.3167 3219TIP3 OH274761 3.287 1.452 1.654 0.2421 0.1872 -0.5907 3219TIP3 H174762 3.277 1.545 1.634 1.8588 0.7065 0.8068 3219TIP3 H274763 3.381 1.439 1.665 0.1634 -1.8732 -1.8104 3220TIP3 OH274764 2.534 2.256 12.944 0.0169 1.0106 0.1885 3220TIP3 H174765 2.607 2.312 12.918 -0.5614 2.9668 2.4200 3220TIP3 H274766 2.562 2.216 13.025 -0.6733 0.2561 0.0685 3221TIP3 OH274767 3.044 12.065 10.730 -0.2991 0.2644 -0.2349 3221TIP3 H174768 3.038 11.993 10.666 -0.2540 0.8053 -0.8641 3221TIP3 H274769 3.033 12.144 10.677 2.5795 0.8981 -0.0493 3222TIP3 OH274770 0.491 11.141 5.061 -0.0095 -0.0257 0.0954 3222TIP3 H174771 0.561 11.144 4.996 -1.0258 -0.7459 -1.0864 3222TIP3 H274772 0.532 11.171 5.142 1.9586 -1.4422 -0.2968 3223TIP3 OH274773 3.070 5.307 9.846 -0.3513 -0.0713 0.1699 3223TIP3 H174774 2.995 5.250 9.826 1.2974 -1.9709 -0.9788 3223TIP3 H274775 3.083 5.358 9.766 0.4956 -0.8946 -0.2441 3224TIP3 OH274776 7.812 8.718 11.024 -0.1338 -0.1276 -0.4967 3224TIP3 H174777 7.769 8.792 11.067 0.3484 -0.6387 0.9363 3224TIP3 H274778 7.872 8.684 11.090 0.0925 -1.4304 -1.3364 3225TIP3 OH274779 1.110 0.438 13.713 0.0040 0.0836 0.7092 3225TIP3 H174780 1.052 0.362 13.712 -0.8785 0.6988 -1.5577 3225TIP3 H274781 1.178 0.416 13.777 -0.5895 -2.3113 0.5947 3226TIP3 OH274782 11.862 0.484 13.697 -0.4758 0.6013 0.4685 3226TIP3 H174783 11.881 0.516 13.785 -0.6490 -0.4794 0.9176 3226TIP3 H274784 11.908 0.400 13.692 -0.8450 0.4407 -0.3128 3227TIP3 OH274785 9.966 3.136 0.959 0.5590 -0.3825 -0.0021 3227TIP3 H174786 10.001 3.222 0.981 -0.4805 0.2068 -0.6030 3227TIP3 H274787 10.018 3.107 0.884 1.5422 -0.7129 0.7878 3228TIP3 OH274788 0.212 10.667 0.706 0.4529 -0.2807 -0.6152 3228TIP3 H174789 0.205 10.589 0.652 0.2330 -0.0842 -0.8812 3228TIP3 H274790 0.135 10.663 0.763 0.9270 -0.7198 -0.0012 3229TIP3 OH274791 1.251 8.432 10.303 -0.8101 0.0325 1.0916 3229TIP3 H174792 1.271 8.525 10.303 2.7023 -0.4931 -1.9217 3229TIP3 H274793 1.287 8.400 10.386 -1.7139 1.2335 1.9808 3230TIP3 OH274794 4.760 7.193 2.463 -0.3479 0.1799 0.0838 3230TIP3 H174795 4.828 7.254 2.492 -0.0127 -0.1646 0.0358 3230TIP3 H274796 4.682 7.247 2.450 0.5190 1.0051 -2.1103 3231TIP3 OH274797 5.819 6.712 0.174 0.2210 -0.1089 0.4306 3231TIP3 H174798 5.849 6.700 0.085 0.4555 1.0252 0.3378 3231TIP3 H274799 5.754 6.643 0.188 0.9135 -0.9159 -0.2630 3232TIP3 OH274800 6.601 9.202 2.715 -0.3710 0.1996 -0.0716 3232TIP3 H174801 6.559 9.126 2.675 -2.9431 1.0197 0.8602 3232TIP3 H274802 6.564 9.277 2.668 0.0244 0.9740 0.8252 3233TIP3 OH274803 1.023 8.297 2.337 -0.5385 -0.0685 -0.4307 3233TIP3 H174804 0.950 8.303 2.275 -0.3604 -2.1437 -0.9201 3233TIP3 H274805 1.101 8.290 2.281 -0.0024 1.4756 0.0827 3234TIP3 OH274806 11.748 11.353 1.073 -0.3494 0.2545 -0.1551 3234TIP3 H174807 11.803 11.288 1.118 -1.5790 -1.4371 -0.9846 3234TIP3 H274808 11.800 11.380 0.998 -0.3739 -0.8708 -0.5933 3235TIP3 OH274809 2.367 10.998 12.724 -0.1184 -0.3853 0.3998 3235TIP3 H174810 2.352 11.092 12.709 0.1170 -0.5742 -1.1721 3235TIP3 H274811 2.310 10.977 12.798 -1.6543 0.5873 -0.4483 3236TIP3 OH274812 5.204 10.309 3.111 -0.1609 -0.0651 0.1580 3236TIP3 H174813 5.299 10.312 3.099 -0.2336 -0.4677 -0.6414 3236TIP3 H274814 5.191 10.243 3.180 0.1415 -0.0277 0.2516 3237TIP3 OH274815 8.399 12.185 10.910 0.3381 -0.0425 -0.1888 3237TIP3 H174816 8.314 12.211 10.946 0.6439 -0.7883 1.1296 3237TIP3 H274817 8.428 0.001 10.860 -0.1158 1.0510 1.1616 3238TIP3 OH274818 1.779 0.045 2.902 -0.0074 -0.7839 0.4198 3238TIP3 H174819 1.724 0.066 2.977 -0.7650 -0.9467 -0.0760 3238TIP3 H274820 1.814 0.130 2.873 -0.6824 -0.5709 0.2205 3239TIP3 OH274821 1.915 11.968 5.157 0.4135 0.0710 0.0352 3239TIP3 H174822 1.990 11.997 5.208 -0.5421 3.3520 -0.1707 3239TIP3 H274823 1.852 11.937 5.222 0.5640 0.8604 0.5707 3240TIP3 OH274824 6.972 7.691 9.900 -0.0529 0.2473 -0.0234 3240TIP3 H174825 6.941 7.606 9.930 2.6654 -0.6402 0.5909 3240TIP3 H274826 6.936 7.754 9.963 0.6438 -0.8844 1.5617 3241TIP3 OH274827 0.530 5.461 3.758 -0.4555 -0.3845 -0.2423 3241TIP3 H174828 0.489 5.534 3.805 -0.2928 0.1274 -0.8814 3241TIP3 H274829 0.471 5.444 3.685 -0.9515 -1.4916 0.3995 3242TIP3 OH274830 3.902 3.835 12.313 0.5257 -0.5046 0.1777 3242TIP3 H174831 3.895 3.741 12.332 -1.5009 -0.8581 -1.9267 3242TIP3 H274832 3.918 3.839 12.219 0.9542 1.2842 0.3019 3243TIP3 OH274833 11.520 0.865 2.464 0.7049 0.2157 -0.2805 3243TIP3 H174834 11.578 0.799 2.426 -0.1343 -0.5763 -0.2331 3243TIP3 H274835 11.440 0.816 2.485 -0.4491 1.5207 -1.4724 3244TIP3 OH274836 11.997 11.311 12.076 0.0101 0.7365 -0.1374 3244TIP3 H174837 11.985 11.388 12.131 -0.5281 -0.0144 0.8298 3244TIP3 H274838 11.937 11.324 12.003 -1.7420 0.2138 1.1633 3245TIP3 OH274839 7.972 8.394 2.650 0.0112 -0.1313 0.3775 3245TIP3 H174840 8.029 8.447 2.595 0.5347 -0.4999 0.5610 3245TIP3 H274841 8.015 8.309 2.655 -0.9794 -0.6784 -0.1600 3246TIP3 OH274842 0.096 3.987 10.662 -0.0127 0.3715 0.2481 3246TIP3 H174843 0.092 3.898 10.627 2.7340 0.2901 -0.0791 3246TIP3 H274844 0.085 3.976 10.757 0.7560 -0.3740 0.2615 3247TIP3 OH274845 10.355 11.099 12.751 0.5709 -0.2197 -0.9998 3247TIP3 H174846 10.429 11.143 12.710 0.9568 -0.9358 -1.0797 3247TIP3 H274847 10.343 11.019 12.700 -1.3170 0.6561 -2.0410 3248TIP3 OH274848 3.144 2.588 11.125 0.2101 0.4876 -0.0763 3248TIP3 H174849 3.146 2.501 11.166 -0.4084 -0.1687 -1.3731 3248TIP3 H274850 3.182 2.646 11.190 2.0467 -1.0017 0.2793 3249TIP3 OH274851 4.953 7.462 9.721 0.2887 -0.6206 0.1356 3249TIP3 H174852 5.004 7.399 9.669 0.2838 -1.8218 1.5054 3249TIP3 H274853 5.002 7.471 9.802 0.4305 1.4149 -0.1291 3250TIP3 OH274854 10.299 1.732 3.310 -0.2189 0.0831 0.1822 3250TIP3 H174855 10.246 1.669 3.359 -0.5612 0.6316 0.5282 3250TIP3 H274856 10.287 1.707 3.218 1.0044 -1.3940 0.3924 3251TIP3 OH274857 11.014 11.013 4.556 0.1987 -0.3285 -0.3644 3251TIP3 H174858 11.009 11.031 4.462 0.0927 1.0837 -0.1109 3251TIP3 H274859 11.108 11.012 4.575 0.2277 -0.8059 -0.5025 3252TIP3 OH274860 11.220 1.549 0.391 0.2837 0.2509 0.2420 3252TIP3 H174861 11.297 1.519 0.343 -0.1618 -0.0758 -0.2842 3252TIP3 H274862 11.149 1.491 0.361 -0.0311 0.1169 1.1999 3253TIP3 OH274863 8.474 1.927 11.554 -0.0484 -0.0311 0.1261 3253TIP3 H174864 8.437 1.840 11.568 0.5337 -0.0814 1.4424 3253TIP3 H274865 8.402 1.987 11.577 0.3590 -0.1423 1.8108 3254TIP3 OH274866 9.769 2.380 12.850 -0.7697 0.6295 0.0407 3254TIP3 H174867 9.703 2.442 12.882 0.3516 0.5583 2.7426 3254TIP3 H274868 9.846 2.435 12.832 -0.1111 0.2239 1.4406 3255TIP3 OH274869 1.997 10.508 3.571 0.4392 -0.1714 0.2367 3255TIP3 H174870 1.966 10.418 3.570 -0.1003 -0.0292 1.6059 3255TIP3 H274871 1.931 10.557 3.521 1.1371 -0.6283 -1.1744 3256TIP3 OH274872 2.650 1.818 14.112 0.3636 -0.2822 -0.3782 3256TIP3 H174873 2.658 1.913 14.104 0.4281 -0.1408 1.0234 3256TIP3 H274874 2.676 1.799 14.203 -0.8122 -1.4993 -0.2477 3257TIP3 OH274875 3.756 10.963 11.093 0.1446 -0.0997 -0.0413 3257TIP3 H174876 3.760 10.954 11.188 1.2294 0.7216 -0.0010 3257TIP3 H274877 3.839 10.926 11.062 0.4275 0.9495 -0.5546 3258TIP3 OH274878 8.997 5.574 2.414 -0.3708 0.0464 -0.2134 3258TIP3 H174879 8.937 5.629 2.362 -0.7292 -0.4340 -0.3158 3258TIP3 H274880 8.942 5.504 2.447 0.4041 -1.2208 -1.4969 3259TIP3 OH274881 3.585 6.284 13.526 0.1562 0.0114 -0.0093 3259TIP3 H174882 3.580 6.239 13.442 1.9810 1.9322 -1.2620 3259TIP3 H274883 3.625 6.220 13.585 2.0110 -0.3561 -1.5426 3260TIP3 OH274884 6.187 5.773 2.830 0.4748 -0.8844 -0.0711 3260TIP3 H174885 6.156 5.771 2.740 1.0616 -2.3186 -0.2654 3260TIP3 H274886 6.247 5.699 2.837 1.0577 -0.3298 1.2853 3261TIP3 OH274887 11.988 0.895 12.642 0.2226 -0.1914 0.3460 3261TIP3 H174888 11.941 0.954 12.701 -0.5466 -0.4385 -0.0108 3261TIP3 H274889 12.066 0.869 12.692 0.1437 0.4537 0.8277 3262TIP3 OH274890 0.752 8.460 2.596 0.0157 0.4854 0.0791 3262TIP3 H174891 0.772 8.462 2.689 0.5892 1.7228 -0.0524 3262TIP3 H274892 0.837 8.465 2.552 -0.1991 -0.7233 -0.5311 3263TIP3 OH274893 0.993 5.681 8.918 -0.0706 -0.1140 0.2388 3263TIP3 H174894 1.068 5.624 8.901 -0.1390 -0.7397 1.8296 3263TIP3 H274895 0.922 5.621 8.939 -0.8530 0.4987 -0.6197 3264TIP3 OH274896 7.068 7.193 9.704 -0.0631 0.1106 -0.0195 3264TIP3 H174897 7.008 7.242 9.647 -1.0797 -1.9486 -0.8285 3264TIP3 H274898 7.146 7.180 9.650 0.0942 0.5617 0.0930 3265TIP3 OH274899 10.406 1.734 11.635 1.2575 -0.0121 0.0205 3265TIP3 H174900 10.488 1.696 11.666 0.6561 0.3094 2.1585 3265TIP3 H274901 10.346 1.726 11.709 -1.1167 -1.4793 -1.8975 3266TIP3 OH274902 4.900 11.581 12.137 0.2484 -0.1045 -0.3486 3266TIP3 H174903 4.883 11.510 12.075 0.7040 0.8837 -1.6380 3266TIP3 H274904 4.832 11.646 12.120 0.4403 0.2319 0.1306 3267TIP3 OH274905 5.344 5.442 12.794 0.1780 -0.3987 0.9940 3267TIP3 H174906 5.356 5.354 12.829 0.6153 -0.6214 0.3090 3267TIP3 H274907 5.371 5.435 12.702 -0.3682 0.3032 0.7691 3268TIP3 OH274908 4.766 1.183 0.281 -0.7490 0.2266 -0.1123 3268TIP3 H174909 4.747 1.222 0.195 -0.8033 3.4343 1.2115 3268TIP3 H274910 4.732 1.247 0.344 1.6178 -0.7523 2.3159 3269TIP3 OH274911 6.379 10.360 13.876 0.1181 0.0781 0.7141 3269TIP3 H174912 6.417 10.435 13.830 -1.1486 1.0910 1.2479 3269TIP3 H274913 6.361 10.393 13.964 -1.0932 -0.6507 0.7523 3270TIP3 OH274914 1.555 3.710 12.553 -0.2681 -0.1656 -0.3305 3270TIP3 H174915 1.637 3.741 12.514 -0.2613 -0.5009 -0.5887 3270TIP3 H274916 1.486 3.757 12.505 -0.3990 -2.3560 -2.5294 3271TIP3 OH274917 4.769 10.881 4.825 -0.5881 0.5493 0.1369 3271TIP3 H174918 4.845 10.916 4.778 0.4328 -1.3511 0.2727 3271TIP3 H274919 4.733 10.956 4.872 1.4880 1.4121 0.4504 3272TIP3 OH274920 6.742 10.132 1.048 -0.1804 0.1820 -0.1394 3272TIP3 H174921 6.817 10.188 1.030 -1.2548 1.4482 -0.9664 3272TIP3 H274922 6.718 10.152 1.138 -1.1328 1.8903 -0.7045 3273TIP3 OH274923 3.719 9.611 11.746 0.2021 0.2211 -0.0652 3273TIP3 H174924 3.730 9.632 11.838 1.4162 0.3114 -0.2133 3273TIP3 H274925 3.776 9.535 11.732 0.2755 0.4043 -0.8041 3274TIP3 OH274926 9.474 12.027 10.917 -0.2373 -0.1497 0.3191 3274TIP3 H174927 9.383 12.026 10.947 0.3371 -3.5969 2.4943 3274TIP3 H274928 9.526 12.037 10.996 1.4328 2.6255 -0.9618 3275TIP3 OH274929 7.718 4.412 10.750 0.7911 -0.3117 0.7002 3275TIP3 H174930 7.645 4.473 10.757 0.3896 -0.7756 0.5964 3275TIP3 H274931 7.700 4.345 10.816 1.7690 0.2269 1.5443 3276TIP3 OH274932 4.212 9.912 11.671 -0.5690 -0.5604 0.1415 3276TIP3 H174933 4.172 9.997 11.653 -0.9741 -0.7243 0.2669 3276TIP3 H274934 4.289 9.910 11.615 -0.9333 -0.3905 -0.3712 3277TIP3 OH274935 7.739 1.762 11.587 0.2620 -0.0829 -0.5481 3277TIP3 H174936 7.810 1.697 11.594 0.1029 -0.2054 -0.0771 3277TIP3 H274937 7.684 1.746 11.664 0.3246 0.7400 -0.3266 3278TIP3 OH274938 6.510 10.121 3.732 -1.0946 -0.0585 0.4162 3278TIP3 H174939 6.599 10.153 3.726 -1.4259 1.3665 2.2682 3278TIP3 H274940 6.471 10.142 3.648 0.1678 -0.3161 -0.2536 3279TIP3 OH274941 1.665 7.049 13.099 0.0651 -0.1808 0.5397 3279TIP3 H174942 1.663 7.144 13.090 -3.2732 -0.3275 -2.8550 3279TIP3 H274943 1.583 7.027 13.142 0.7819 -1.5891 1.2625 3280TIP3 OH274944 4.163 12.019 10.872 0.1516 -0.6216 0.1852 3280TIP3 H174945 4.093 11.957 10.893 -0.6930 0.6121 1.2000 3280TIP3 H274946 4.148 12.043 10.781 -0.7081 -0.4429 0.3650 3281TIP3 OH274947 1.162 6.341 13.750 0.4889 0.4103 0.2219 3281TIP3 H174948 1.139 6.413 13.691 0.1193 0.3823 0.3259 3281TIP3 H274949 1.191 6.384 13.830 -1.6760 0.4849 1.0426 3282TIP3 OH274950 0.370 4.028 3.646 -0.5734 -0.9870 -0.2289 3282TIP3 H174951 0.373 4.102 3.706 -0.7900 -0.9188 -0.3040 3282TIP3 H274952 0.380 3.951 3.703 2.2390 -0.8360 -0.3638 3283TIP3 OH274953 8.770 4.866 10.446 0.8088 0.1384 -0.2950 3283TIP3 H174954 8.763 4.793 10.385 -0.2091 -0.0008 -0.0239 3283TIP3 H274955 8.788 4.825 10.531 0.3622 0.2069 -0.1653 3284TIP3 OH274956 4.427 4.039 13.580 -0.4971 -0.5570 -0.3256 3284TIP3 H174957 4.393 3.974 13.642 0.1324 0.6102 1.3194 3284TIP3 H274958 4.352 4.097 13.562 -0.4483 -0.3635 0.0828 3285TIP3 OH274959 1.873 11.670 14.193 0.3094 -0.2938 0.9300 3285TIP3 H174960 1.793 11.647 0.008 0.5350 0.6676 1.8022 3285TIP3 H274961 1.895 11.590 14.144 -2.1243 -0.0850 -0.7228 3286TIP3 OH274962 10.861 3.981 3.946 0.8234 -0.0952 -0.3091 3286TIP3 H174963 10.899 3.959 4.031 1.9876 -1.4926 -1.1510 3286TIP3 H274964 10.875 4.076 3.938 -0.4495 0.2915 1.5683 3287TIP3 OH274965 3.250 10.606 12.596 -0.0021 -0.4771 0.0426 3287TIP3 H174966 3.156 10.596 12.581 0.0288 -1.5889 0.4648 3287TIP3 H274967 3.257 10.676 12.661 -0.6200 -1.0827 0.7909 3288TIP3 OH274968 8.944 9.700 1.701 -0.1614 -0.1660 -0.3493 3288TIP3 H174969 8.968 9.670 1.613 1.2536 -0.4827 0.1101 3288TIP3 H274970 8.959 9.795 1.698 0.3190 -0.2387 -0.3289 3289TIP3 OH274971 6.557 3.929 2.685 0.7433 0.5283 -0.1189 3289TIP3 H174972 6.509 3.882 2.753 -0.6875 1.9152 -0.0900 3289TIP3 H274973 6.649 3.912 2.704 0.3450 0.0517 1.5457 3290TIP3 OH274974 11.913 4.007 0.427 -0.9017 0.4658 0.0875 3290TIP3 H174975 11.897 3.948 0.501 0.9903 0.6296 0.6724 3290TIP3 H274976 11.838 3.994 0.370 -0.7531 -2.2384 0.3774 3291TIP3 OH274977 11.970 3.292 1.073 -0.7243 0.0491 0.9600 3291TIP3 H174978 11.996 3.206 1.041 -1.9360 -0.5358 1.4810 3291TIP3 H274979 12.022 3.304 1.153 -2.6964 -1.6100 2.6357 3292TIP3 OH274980 0.443 8.746 11.952 0.1198 0.1349 0.0695 3292TIP3 H174981 0.375 8.776 11.893 -2.6430 -2.0942 1.8501 3292TIP3 H274982 0.490 8.825 11.977 -1.0770 1.6246 -2.0760 3293TIP3 OH274983 4.623 8.133 13.706 1.0407 0.0270 -0.3063 3293TIP3 H174984 4.535 8.103 13.684 0.4066 1.1567 0.5845 3293TIP3 H274985 4.617 8.161 13.797 2.6847 -1.1674 0.2067 3294TIP3 OH274986 9.334 8.310 11.934 -0.1986 0.3818 0.3776 3294TIP3 H174987 9.305 8.219 11.927 2.5877 -0.4763 -1.4890 3294TIP3 H274988 9.289 8.343 12.012 -3.6846 -1.5899 -0.5790 3295TIP3 OH274989 4.518 10.850 1.537 -0.3616 0.2210 -0.4377 3295TIP3 H174990 4.461 10.914 1.495 -1.6540 1.1430 2.5064 3295TIP3 H274991 4.606 10.876 1.510 -0.9813 2.0740 -0.7889 3296TIP3 OH274992 7.025 1.053 11.742 -0.0770 -0.2423 0.0667 3296TIP3 H174993 6.967 1.116 11.699 0.3860 -0.2873 -0.6390 3296TIP3 H274994 6.966 0.998 11.794 -0.6391 -0.1333 -0.4423 3297TIP3 OH274995 3.081 10.882 1.386 -0.2391 -1.1788 0.8261 3297TIP3 H174996 3.107 10.857 1.475 -0.8990 -1.6603 0.8909 3297TIP3 H274997 3.045 10.970 1.395 -0.5436 -1.3286 1.0777 3298TIP3 OH274998 6.044 4.687 1.751 0.0787 0.2050 -0.4167 3298TIP3 H174999 6.100 4.694 1.828 -0.6422 1.1102 0.0441 3298TIP3 H275000 6.054 4.771 1.706 -1.0700 0.4923 -0.1860 3299TIP3 OH275001 8.835 0.122 11.743 0.2092 -0.2731 -0.1605 3299TIP3 H175002 8.801 0.036 11.718 0.3156 -0.4104 0.1562 3299TIP3 H275003 8.880 0.106 11.826 -0.4299 0.2340 0.2970 3300TIP3 OH275004 0.129 7.644 12.741 -0.3535 -0.2554 0.0662 3300TIP3 H175005 0.079 7.667 12.662 -0.1649 -0.8376 -0.2256 3300TIP3 H275006 0.065 7.606 12.800 -0.2473 -1.1075 -0.3517 3301TIP3 OH275007 11.309 9.409 14.192 0.0721 1.1008 0.0021 3301TIP3 H175008 11.265 9.486 14.156 0.1710 -0.3902 -3.7369 3301TIP3 H275009 11.399 9.414 14.159 1.2790 1.2553 2.9662 3302TIP3 OH275010 1.224 7.336 4.015 0.4863 0.0491 -0.1127 3302TIP3 H175011 1.215 7.341 4.110 -0.3766 -2.6690 0.0478 3302TIP3 H275012 1.318 7.321 4.001 0.6331 0.5513 0.2868 3303TIP3 OH275013 5.858 1.329 9.028 -0.4387 -0.1639 0.0490 3303TIP3 H175014 5.932 1.387 9.049 -1.8017 2.8195 -2.5481 3303TIP3 H275015 5.798 1.340 9.102 0.4767 -0.3846 0.8479 3304TIP3 OH275016 7.985 6.525 0.469 0.3784 -0.5902 0.5725 3304TIP3 H175017 8.023 6.609 0.443 0.3728 -0.5213 0.7844 3304TIP3 H275018 8.057 6.463 0.459 -0.3077 -1.0679 -2.1805 3305TIP3 OH275019 5.020 5.343 14.181 -0.3330 0.0916 0.3094 3305TIP3 H175020 5.050 5.258 14.150 -0.8741 -0.3330 0.9216 3305TIP3 H275021 5.092 5.377 0.000 0.2751 0.4616 -0.7444 3306TIP3 OH275022 1.192 1.894 10.747 0.1182 -0.9564 -0.6125 3306TIP3 H175023 1.233 1.894 10.660 -0.3962 -0.1599 -0.8583 3306TIP3 H275024 1.232 1.819 10.792 1.7774 -0.2804 -0.8858 3307TIP3 OH275025 6.317 0.660 0.115 0.0441 0.2529 -0.5880 3307TIP3 H175026 6.387 0.719 0.086 1.4476 -0.9315 0.2651 3307TIP3 H275027 6.362 0.578 0.136 -1.4189 -0.1190 1.2759 3308TIP3 OH275028 10.981 2.316 14.190 0.4209 0.6490 -0.5631 3308TIP3 H175029 11.059 2.371 14.181 0.4805 0.9601 1.3407 3308TIP3 H275030 10.919 2.351 14.126 1.4908 1.0285 -1.4182 3309TIP3 OH275031 3.771 4.716 13.431 0.0474 -0.0367 0.2241 3309TIP3 H175032 3.835 4.785 13.413 -1.1258 1.5516 1.7822 3309TIP3 H275033 3.815 4.657 13.492 -0.4903 2.1471 2.9456 3310TIP3 OH275034 3.002 10.829 4.501 -0.4913 -0.3170 0.2799 3310TIP3 H175035 3.058 10.799 4.572 -0.8658 -1.3194 0.1554 3310TIP3 H275036 2.950 10.900 4.540 1.0766 0.8720 0.3034 3311TIP3 OH275037 0.911 2.965 1.851 0.0690 -0.3418 0.5744 3311TIP3 H175038 0.856 2.982 1.775 1.3881 1.4154 -0.0713 3311TIP3 H275039 0.918 3.050 1.895 2.0778 -0.5249 0.7018 3312TIP3 OH275040 6.727 1.991 4.265 -0.0679 -0.7236 0.2237 3312TIP3 H175041 6.690 1.958 4.347 -0.8813 -0.1251 0.1200 3312TIP3 H275042 6.670 1.955 4.197 -0.7120 0.4917 0.0814 3313TIP3 OH275043 2.198 1.893 11.180 0.2250 0.0500 -0.1889 3313TIP3 H175044 2.206 1.988 11.175 0.6707 0.0113 -0.1875 3313TIP3 H275045 2.178 1.866 11.090 -0.1270 0.1608 -0.1477 3314TIP3 OH275046 10.785 7.446 10.701 -0.0121 -1.0747 0.8391 3314TIP3 H175047 10.870 7.402 10.690 0.6499 -0.0700 1.7465 3314TIP3 H275048 10.807 7.538 10.710 -1.2231 -0.7922 1.0151 3315TIP3 OH275049 10.983 7.056 3.328 -0.3799 0.5949 0.2525 3315TIP3 H175050 11.021 7.105 3.401 -0.1851 0.4321 0.2618 3315TIP3 H275051 11.058 7.012 3.287 -0.6226 -0.1278 0.5717 3316TIP3 OH275052 5.075 10.278 12.636 0.0895 0.0613 0.8203 3316TIP3 H175053 5.009 10.324 12.583 -0.3767 1.0329 2.1665 3316TIP3 H275054 5.062 10.186 12.615 -0.5052 0.3656 -0.2572 3317TIP3 OH275055 6.199 1.219 2.940 0.2655 -0.1762 0.4330 3317TIP3 H175056 6.265 1.255 2.881 0.5614 0.6388 1.2266 3317TIP3 H275057 6.225 1.128 2.954 -0.3001 -0.6481 -1.3473 3318TIP3 OH275058 4.731 8.946 13.832 0.5923 0.4393 -0.1041 3318TIP3 H175059 4.689 8.872 13.874 1.4934 0.3386 0.6460 3318TIP3 H275060 4.659 9.003 13.806 -0.0107 0.3779 1.3523 3319TIP3 OH275061 5.575 7.957 9.926 0.0312 -0.2465 -0.0077 3319TIP3 H175062 5.649 7.982 9.871 -0.7778 1.4644 -0.3896 3319TIP3 H275063 5.605 7.974 10.015 0.2563 -0.0065 -0.1268 3320TIP3 OH275064 4.503 1.735 13.609 -0.2959 -0.5843 0.1138 3320TIP3 H175065 4.515 1.647 13.572 1.6527 -0.7020 0.9410 3320TIP3 H275066 4.408 1.749 13.605 -0.8328 -3.2616 1.1800 3321TIP3 OH275067 9.460 10.651 11.712 -0.2561 -0.2682 0.3286 3321TIP3 H175068 9.509 10.660 11.630 -0.9739 -1.2488 -0.2301 3321TIP3 H275069 9.525 10.666 11.780 0.5810 -0.4270 -0.4105 3322TIP3 OH275070 2.388 12.235 0.691 0.1831 -0.7786 0.1211 3322TIP3 H175071 2.478 12.221 0.663 0.5220 -2.0312 1.6795 3322TIP3 H275072 2.342 12.155 0.667 -0.1237 -0.8157 0.8135 3323TIP3 OH275073 1.096 9.379 11.388 -0.0151 -0.3620 0.2502 3323TIP3 H175074 1.178 9.428 11.380 -1.1169 1.4251 -0.8658 3323TIP3 H275075 1.122 9.288 11.381 1.9913 0.0865 1.0403 3324TIP3 OH275076 4.202 8.535 1.981 0.3646 -0.1598 0.3274 3324TIP3 H175077 4.290 8.507 2.006 -0.5097 -1.2358 2.5798 3324TIP3 H275078 4.187 8.615 2.032 -0.8337 -1.4365 2.1309 3325TIP3 OH275079 5.928 8.535 2.186 0.1739 0.6173 0.0257 3325TIP3 H175080 5.945 8.579 2.102 -0.2834 -0.1040 -0.4572 3325TIP3 H275081 5.925 8.442 2.164 0.1873 0.4065 0.8754 3326TIP3 OH275082 9.380 11.288 9.680 0.0651 -0.3317 0.2740 3326TIP3 H175083 9.338 11.295 9.766 -0.5452 1.4449 -0.1169 3326TIP3 H275084 9.323 11.230 9.630 0.3626 -1.2860 0.9988 3327TIP3 OH275085 5.127 7.972 3.416 -0.4129 -0.2087 -0.6741 3327TIP3 H175086 5.185 7.965 3.492 -0.2044 -1.0455 -0.9006 3327TIP3 H275087 5.184 8.002 3.345 -0.4773 -0.0241 -0.6476 3328TIP3 OH275088 3.259 0.990 10.084 0.5773 0.2940 -0.0682 3328TIP3 H175089 3.353 0.984 10.071 0.3275 0.2783 -2.2487 3328TIP3 H275090 3.234 0.904 10.119 1.3062 0.1338 0.0749 3329TIP3 OH275091 6.859 6.024 1.523 -0.5969 0.0522 0.2347 3329TIP3 H175092 6.814 5.949 1.483 2.5550 -2.0224 0.2251 3329TIP3 H275093 6.898 6.070 1.449 -0.2339 0.0655 0.4336 3330TIP3 OH275094 4.015 3.954 0.818 -0.3391 -0.6027 0.4681 3330TIP3 H175095 3.998 3.861 0.832 -0.9859 -0.8657 -1.6868 3330TIP3 H275096 4.090 3.957 0.759 1.4183 0.3669 2.6176 3331TIP3 OH275097 7.453 9.883 11.480 0.6773 0.3236 -0.6354 3331TIP3 H175098 7.504 9.937 11.540 1.3431 0.2573 -1.1234 3331TIP3 H275099 7.363 9.915 11.488 0.7059 0.1381 0.5884 3332TIP3 OH275100 0.811 4.544 13.864 0.0328 -0.0569 -0.4157 3332TIP3 H175101 0.822 4.632 13.828 -0.1756 0.4229 0.6566 3332TIP3 H275102 0.895 4.526 13.907 0.4173 -0.7784 -1.4339 3333TIP3 OH275103 12.096 8.022 10.784 -0.0575 0.2388 -0.1612 3333TIP3 H175104 12.177 7.982 10.815 -1.1906 -2.0614 0.0357 3333TIP3 H275105 12.053 8.053 10.863 0.4924 1.2931 -0.2496 3334TIP3 OH275106 9.900 4.464 13.499 -0.8847 -0.3313 -0.1983 3334TIP3 H175107 9.989 4.429 13.491 -1.1399 -1.5853 1.7621 3334TIP3 H275108 9.892 4.526 13.426 1.6437 -0.0377 -0.3213 3335TIP3 OH275109 1.837 11.765 11.144 0.0544 -0.2844 -0.2311 3335TIP3 H175110 1.906 11.831 11.137 0.4899 -0.8147 -0.9917 3335TIP3 H275111 1.882 11.686 11.172 -0.5444 -0.1517 1.2160 3336TIP3 OH275112 3.993 9.992 11.962 0.0106 0.0702 0.2084 3336TIP3 H175113 4.003 10.080 11.926 -0.1866 0.4014 0.9344 3336TIP3 H275114 4.082 9.961 11.976 0.1253 -0.6528 -1.9224 3337TIP3 OH275115 11.613 9.531 9.253 0.4938 0.2540 0.4165 3337TIP3 H175116 11.688 9.472 9.253 -1.3720 -2.3126 2.1347 3337TIP3 H275117 11.570 9.517 9.337 -2.5869 0.6920 -0.9281 3338TIP3 OH275118 0.932 9.285 11.793 0.0010 0.0832 0.0637 3338TIP3 H175119 0.899 9.278 11.883 -0.9296 -1.2582 -0.3460 3338TIP3 H275120 1.027 9.283 11.802 -0.0572 -2.2574 0.9383 3339TIP3 OH275121 5.911 10.693 5.679 0.1331 -0.1322 -0.0845 3339TIP3 H175122 5.868 10.777 5.692 -1.1333 -0.8599 0.6435 3339TIP3 H275123 5.854 10.647 5.617 -1.2729 -1.8405 2.3189 3340TIP3 OH275124 5.833 0.926 10.857 0.4281 0.1964 -0.0044 3340TIP3 H175125 5.817 1.010 10.901 2.1126 1.7915 -2.1965 3340TIP3 H275126 5.894 0.880 10.915 -0.1070 0.6900 0.9784 3341TIP3 OH275127 9.820 1.209 8.971 0.2076 0.2624 0.2289 3341TIP3 H175128 9.737 1.161 8.969 0.4058 -0.1761 -2.9324 3341TIP3 H275129 9.874 1.162 9.035 -1.1424 -0.9470 0.5312 3342TIP3 OH275130 4.284 9.221 5.485 -0.0934 0.6719 -0.4997 3342TIP3 H175131 4.352 9.287 5.475 0.7340 -0.0456 0.2012 3342TIP3 H275132 4.282 9.203 5.579 -0.2146 -0.3810 -0.6880 3343TIP3 OH275133 6.114 4.840 8.908 -0.3488 0.2537 -0.3864 3343TIP3 H175134 6.202 4.811 8.931 -0.5827 0.3653 0.7098 3343TIP3 H275135 6.113 4.840 8.812 1.3463 1.7499 -0.4715 3344TIP3 OH275136 5.837 3.453 13.529 0.1569 -0.4038 -0.2653 3344TIP3 H175137 5.913 3.483 13.479 -0.1352 -0.3541 -0.6904 3344TIP3 H275138 5.839 3.504 13.610 0.7766 -0.6612 -0.1181 3345TIP3 OH275139 11.031 7.621 0.262 -0.0595 -0.3060 0.4752 3345TIP3 H175140 11.095 7.626 0.333 0.1807 2.5740 0.1598 3345TIP3 H275141 10.947 7.638 0.305 0.0931 1.5038 0.1354 3346TIP3 OH275142 2.688 8.658 3.750 0.0283 0.0693 -0.0344 3346TIP3 H175143 2.753 8.612 3.697 -0.7966 1.1479 -2.1067 3346TIP3 H275144 2.605 8.613 3.732 -0.1204 -0.1648 1.1554 3347TIP3 OH275145 7.333 11.201 13.622 0.5233 0.7233 -0.9192 3347TIP3 H175146 7.298 11.286 13.650 -1.3734 -0.6230 1.0757 3347TIP3 H275147 7.263 11.162 13.570 0.4910 -0.5228 0.0409 3348TIP3 OH275148 4.420 11.632 11.942 -0.4687 -0.2734 0.0806 3348TIP3 H175149 4.493 11.664 11.888 -0.1614 0.0094 0.6608 3348TIP3 H275150 4.342 11.669 11.901 -0.4968 -2.1735 -1.7571 3349TIP3 OH275151 5.468 10.921 2.411 0.4338 -0.3330 -0.7709 3349TIP3 H175152 5.562 10.908 2.398 0.6517 1.2904 -1.0050 3349TIP3 H275153 5.430 10.901 2.326 0.4981 -1.4814 -0.5414 3350TIP3 OH275154 11.642 12.230 1.152 0.5587 -0.2031 -0.0116 3350TIP3 H175155 11.672 12.149 1.194 0.8498 -0.2399 -0.2880 3350TIP3 H275156 11.558 12.207 1.113 0.6144 -0.3544 -0.0420 3351TIP3 OH275157 1.358 7.618 13.965 -0.4609 -0.0480 -0.2023 3351TIP3 H175158 1.272 7.577 13.965 -0.2705 -0.4838 -1.4617 3351TIP3 H275159 1.403 7.581 13.889 1.4306 -1.0586 1.3054 3352TIP3 OH275160 7.634 11.352 12.637 0.3278 0.2165 -0.2957 3352TIP3 H175161 7.609 11.278 12.583 1.0077 0.7927 -1.4521 3352TIP3 H275162 7.579 11.424 12.605 -1.1566 0.0098 1.5780 3353TIP3 OH275163 9.774 0.020 3.183 -0.1651 -0.4601 -0.7867 3353TIP3 H175164 9.771 12.210 3.120 -0.7906 0.4812 -1.8623 3353TIP3 H275165 9.683 0.033 3.211 -0.3592 1.0664 -1.9829 3354TIP3 OH275166 6.700 4.119 1.865 -0.1873 0.5151 -0.4763 3354TIP3 H175167 6.733 4.205 1.888 -0.3815 0.5329 -0.2566 3354TIP3 H275168 6.631 4.136 1.801 -3.3984 0.9442 2.7194 3355TIP3 OH275169 7.057 0.146 10.787 -0.4981 -0.1351 -0.3856 3355TIP3 H175170 7.084 0.234 10.760 0.6729 0.6805 2.8973 3355TIP3 H275171 6.962 0.149 10.785 -0.4682 0.7812 -1.4555 3356TIP3 OH275172 10.240 1.206 3.119 0.5102 -0.0492 -0.1154 3356TIP3 H175173 10.244 1.300 3.103 0.5612 -0.3732 -2.2214 3356TIP3 H275174 10.327 1.174 3.096 -0.3663 -0.9858 -2.3559 3357TIP3 OH275175 7.317 3.421 13.978 -0.1787 -0.7627 -0.0082 3357TIP3 H175176 7.277 3.508 13.979 -1.2422 -1.1875 -1.3308 3357TIP3 H275177 7.395 3.429 14.033 0.3627 1.3294 -0.9671 3358TIP3 OH275178 0.338 2.634 11.410 0.6356 -0.0001 -0.3791 3358TIP3 H175179 0.298 2.719 11.427 0.4078 -0.3540 1.0053 3358TIP3 H275180 0.414 2.653 11.356 0.9833 1.1578 0.4870 3359TIP3 OH275181 2.652 10.022 14.162 -0.0099 -0.2192 -0.4603 3359TIP3 H175182 2.618 10.004 14.074 -0.5585 -0.5964 -0.1772 3359TIP3 H275183 2.577 10.008 14.220 0.7282 -1.5296 0.2265 3360TIP3 OH275184 10.820 4.059 10.834 -0.2145 0.1246 -0.3680 3360TIP3 H175185 10.836 3.977 10.881 -0.1185 0.5954 0.4425 3360TIP3 H275186 10.725 4.066 10.829 -0.3748 1.5649 2.5469 3361TIP3 OH275187 8.100 12.126 12.043 0.0125 -1.0968 -0.2613 3361TIP3 H175188 8.175 12.156 12.095 -0.4180 -1.5452 0.6546 3361TIP3 H275189 8.068 12.049 12.091 -1.1276 -0.8174 -0.5539 3362TIP3 OH275190 3.580 8.483 9.481 0.1717 0.0449 -0.5963 3362TIP3 H175191 3.662 8.438 9.460 1.0367 1.5757 -0.6872 3362TIP3 H275192 3.543 8.434 9.554 2.1173 0.3470 0.6703 3363TIP3 OH275193 8.579 3.693 13.224 -0.0077 -0.0845 -0.3421 3363TIP3 H175194 8.596 3.634 13.151 1.8135 0.1278 -0.1345 3363TIP3 H275195 8.605 3.644 13.302 1.4065 0.9204 -0.1568 3364TIP3 OH275196 9.223 11.062 3.757 -0.2599 -0.1710 -0.2544 3364TIP3 H175197 9.309 11.019 3.764 -0.0672 0.3334 0.6101 3364TIP3 H275198 9.225 11.131 3.824 -1.2913 -0.0603 -0.3229 3365TIP3 OH275199 5.411 9.024 2.738 -0.1531 0.7019 0.3214 3365TIP3 H175200 5.378 8.957 2.677 0.2334 1.1653 -0.4059 3365TIP3 H275201 5.333 9.074 2.762 -0.3370 0.4047 0.3451 3366TIP3 OH275202 1.369 7.159 10.596 -0.3684 0.1864 -0.5394 3366TIP3 H175203 1.445 7.103 10.607 0.9021 1.8247 -0.6444 3366TIP3 H275204 1.339 7.142 10.507 0.0066 -0.3184 -0.5705 3367TIP3 OH275205 4.409 2.085 8.810 0.1123 0.8113 0.7053 3367TIP3 H175206 4.339 2.129 8.762 0.9440 2.8163 1.2198 3367TIP3 H275207 4.486 2.139 8.794 1.4574 -1.0409 0.5801 3368TIP3 OH275208 10.309 0.795 11.219 -0.2306 0.2352 -0.1465 3368TIP3 H175209 10.402 0.808 11.238 -0.7598 3.6809 0.7374 3368TIP3 H275210 10.272 0.764 11.302 -0.2214 1.1710 0.2162 3369TIP3 OH275211 11.348 5.713 4.706 0.4799 -0.3075 0.8470 3369TIP3 H175212 11.354 5.625 4.670 0.0060 -0.2986 0.7371 3369TIP3 H275213 11.413 5.764 4.658 -1.5441 0.2118 -1.5425 3370TIP3 OH275214 8.267 0.791 11.243 -0.9743 0.6779 0.1841 3370TIP3 H175215 8.247 0.884 11.239 -0.0534 0.9289 1.0128 3370TIP3 H275216 8.292 0.776 11.334 2.8160 0.4863 -0.7325 3371TIP3 OH275217 10.520 1.045 1.412 0.3664 0.3820 0.0672 3371TIP3 H175218 10.546 1.006 1.329 0.3387 1.1116 -0.2839 3371TIP3 H275219 10.435 1.085 1.394 0.2658 0.3675 0.4983 3372TIP3 OH275220 11.009 4.479 1.119 -0.1664 0.7770 -0.1136 3372TIP3 H175221 10.944 4.425 1.164 0.2997 0.8727 0.7109 3372TIP3 H275222 11.020 4.438 1.034 -1.2182 0.6917 -0.2222 3373TIP3 OH275223 11.771 5.635 9.820 -0.4737 -0.0608 0.2010 3373TIP3 H175224 11.727 5.608 9.901 -0.2615 -0.4280 0.1988 3373TIP3 H275225 11.774 5.555 9.767 0.9328 -0.2676 0.5454 3374TIP3 OH275226 7.716 2.579 1.564 0.0176 0.5181 -0.0379 3374TIP3 H175227 7.646 2.645 1.563 -1.2084 -0.7292 -0.8448 3374TIP3 H275228 7.670 2.496 1.576 1.3679 -0.3449 -0.6313 3375TIP3 OH275229 9.123 8.419 11.805 0.3717 -0.1719 0.7720 3375TIP3 H175230 9.185 8.348 11.826 2.1598 1.1420 0.1652 3375TIP3 H275231 9.160 8.496 11.848 1.3691 1.5021 -2.7402 3376TIP3 OH275232 1.742 2.235 0.857 -0.2280 -0.0675 -0.0397 3376TIP3 H175233 1.747 2.198 0.945 -0.9445 1.1269 0.5330 3376TIP3 H275234 1.684 2.310 0.866 1.1283 1.1735 -1.1558 3377TIP3 OH275235 4.778 5.059 2.427 -0.2741 -0.1413 0.0585 3377TIP3 H175236 4.831 5.096 2.356 2.3363 -2.2412 0.7391 3377TIP3 H275237 4.715 5.003 2.382 -0.5009 0.7031 -0.7013 3378TIP3 OH275238 0.417 12.199 4.166 0.0517 -0.5953 0.5973 3378TIP3 H175239 0.364 12.143 4.111 0.2388 -0.6625 0.4850 3378TIP3 H275240 0.392 0.027 4.141 -1.0019 -0.6179 1.5007 3379TIP3 OH275241 3.754 8.922 12.635 -0.0853 -0.0562 -0.2663 3379TIP3 H175242 3.821 8.970 12.587 -1.0251 -0.0837 -1.6771 3379TIP3 H275243 3.689 8.988 12.658 0.6398 0.0659 1.5597 3380TIP3 OH275244 1.735 4.426 1.255 0.1964 -0.7866 -0.0695 3380TIP3 H175245 1.665 4.448 1.193 -1.1951 -0.2468 1.6204 3380TIP3 H275246 1.800 4.496 1.243 0.4647 -1.2478 -1.6003 3381TIP3 OH275247 6.348 10.547 14.080 -0.1659 -0.3958 0.2515 3381TIP3 H175248 6.307 10.481 14.135 0.5029 -1.1550 -0.1277 3381TIP3 H275249 6.348 10.627 14.133 0.9752 -1.2369 1.6049 3382TIP3 OH275250 11.442 1.936 10.080 0.0866 0.7195 -0.7099 3382TIP3 H175251 11.447 1.964 10.171 0.8929 0.8379 -0.7824 3382TIP3 H275252 11.531 1.906 10.059 -0.2954 -0.0883 -1.2076 3383TIP3 OH275253 11.423 4.501 10.772 0.7053 -0.3861 0.2190 3383TIP3 H175254 11.505 4.540 10.802 0.0889 0.3593 0.9674 3383TIP3 H275255 11.423 4.515 10.677 1.5770 -0.6649 0.1695 3384TIP3 OH275256 10.960 0.870 0.385 -0.1031 0.4056 0.0418 3384TIP3 H175257 10.882 0.879 0.330 -1.9884 -0.8425 2.3147 3384TIP3 H275258 10.975 0.776 0.390 1.0291 0.5877 0.3633 3385TIP3 OH275259 5.057 3.717 13.525 0.1578 -0.6679 0.0934 3385TIP3 H175260 5.085 3.808 13.534 -0.3364 -0.3761 -1.0707 3385TIP3 H275261 5.046 3.686 13.615 -1.1341 0.8957 0.5188 3386TIP3 OH275262 11.850 9.289 12.112 0.0342 0.2123 -0.5739 3386TIP3 H175263 11.857 9.241 12.030 0.4298 -2.6015 0.9902 3386TIP3 H275264 11.764 9.264 12.147 0.4813 0.1866 0.5442 3387TIP3 OH275265 10.000 1.237 5.147 -0.1138 0.4136 0.2840 3387TIP3 H175266 9.927 1.215 5.205 0.4604 0.4208 1.0245 3387TIP3 H275267 9.963 1.233 5.059 -0.5758 -1.3491 0.5281 3388TIP3 OH275268 8.242 4.580 3.548 0.0687 0.1945 -0.2688 3388TIP3 H175269 8.161 4.573 3.498 -0.4858 0.1753 0.5970 3388TIP3 H275270 8.287 4.657 3.512 0.0897 -0.3116 -1.3400 3389TIP3 OH275271 12.067 2.415 13.925 0.0783 0.2333 -0.0722 3389TIP3 H175272 12.136 2.481 13.921 0.2335 0.1346 0.8768 3389TIP3 H275273 11.999 2.453 13.979 0.0963 -0.3150 0.3449 3390TIP3 OH275274 6.669 10.033 1.968 0.4719 0.0145 0.1372 3390TIP3 H175275 6.632 10.005 2.052 1.3656 -1.8138 -0.0305 3390TIP3 H275276 6.610 9.995 1.903 0.9323 -0.3279 -0.0825 3391TIP3 OH275277 1.487 0.690 11.878 0.4654 0.4206 0.7679 3391TIP3 H175278 1.412 0.747 11.860 0.1714 -0.1033 0.2786 3391TIP3 H275279 1.555 0.723 11.819 0.9701 1.5424 1.9357 3392TIP3 OH275280 11.962 7.526 11.789 -0.5634 -0.2326 0.2608 3392TIP3 H175281 12.051 7.501 11.813 0.1042 0.6823 -1.1800 3392TIP3 H275282 11.926 7.565 11.869 1.2342 1.7700 0.1847 3393TIP3 OH275283 9.398 1.373 5.030 -0.2440 -0.4475 -0.4911 3393TIP3 H175284 9.353 1.457 5.034 0.2758 -0.2020 1.7716 3393TIP3 H275285 9.363 1.323 5.105 -0.0867 -2.0157 -1.4140 3394TIP3 OH275286 8.402 6.557 0.160 0.2563 0.5779 0.2802 3394TIP3 H175287 8.398 6.633 0.217 0.6311 0.8574 -0.0600 3394TIP3 H275288 8.349 6.580 0.084 -0.5170 0.0788 0.6529 3395TIP3 OH275289 9.070 1.015 1.612 0.5888 0.4338 -0.0382 3395TIP3 H175290 9.080 1.012 1.707 -2.2735 0.5145 0.3663 3395TIP3 H275291 9.097 0.928 1.582 2.8662 0.8528 0.6084 3396TIP3 OH275292 6.828 0.657 13.197 -0.5782 0.2009 0.4639 3396TIP3 H175293 6.885 0.664 13.273 0.0356 -0.0128 0.0364 3396TIP3 H275294 6.793 0.745 13.184 -0.9183 0.1710 1.1650 3397TIP3 OH275295 4.884 10.216 2.513 0.6042 -0.3107 0.2802 3397TIP3 H175296 4.915 10.249 2.429 -1.5354 1.9222 0.2349 3397TIP3 H275297 4.828 10.286 2.547 -0.6660 -2.1938 2.3725 3398TIP3 OH275298 0.216 8.092 4.199 -0.4330 -0.5114 -0.0384 3398TIP3 H175299 0.121 8.093 4.188 -0.3615 0.1185 -0.6378 3398TIP3 H275300 0.249 8.062 4.115 -0.0549 0.4878 -0.2606 3399TIP3 OH275301 12.160 1.212 5.053 0.3354 0.9675 0.3991 3399TIP3 H175302 12.183 1.232 5.143 1.4256 -1.1166 0.6579 3399TIP3 H275303 12.087 1.149 5.060 0.4471 0.7634 -0.1551 3400TIP3 OH275304 5.411 10.103 10.311 -0.3916 -0.3379 0.0852 3400TIP3 H175305 5.470 10.028 10.324 -1.1132 -0.8004 0.7794 3400TIP3 H275306 5.380 10.124 10.399 1.0187 1.8277 0.1512 3401TIP3 OH275307 3.501 3.493 11.307 0.2140 -0.1269 0.2352 3401TIP3 H175308 3.595 3.486 11.325 0.5050 0.6230 -0.8710 3401TIP3 H275309 3.467 3.547 11.377 0.9318 1.0053 -0.2613 3402TIP3 OH275310 5.780 4.930 14.034 0.5428 -0.5488 0.1824 3402TIP3 H175311 5.739 5.003 14.080 2.7265 2.3605 -2.1398 3402TIP3 H275312 5.850 4.901 14.092 0.0757 -0.4254 0.8271 3403TIP3 OH275313 2.009 11.810 10.874 0.7974 -0.1585 0.1774 3403TIP3 H175314 2.085 11.861 10.903 0.2833 1.1032 -0.6268 3403TIP3 H275315 1.938 11.838 10.933 0.9990 -1.5944 1.1591 3404TIP3 OH275316 11.848 0.113 0.257 0.1675 0.6843 -0.0711 3404TIP3 H175317 11.938 0.123 0.289 -0.3514 0.2563 1.6433 3404TIP3 H275318 11.818 0.202 0.239 1.7317 0.7319 -3.2526 3405TIP3 OH275319 10.525 7.383 11.600 -0.4849 -0.2390 -0.7469 3405TIP3 H175320 10.572 7.310 11.560 -0.1069 -0.1080 -0.5452 3405TIP3 H275321 10.446 7.343 11.636 -1.6745 -0.1128 -3.0123 3406TIP3 OH275322 6.877 10.561 0.308 0.2921 0.0962 -0.0252 3406TIP3 H175323 6.908 10.473 0.290 0.7720 0.3571 -0.5004 3406TIP3 H275324 6.953 10.608 0.341 -0.0749 0.2061 0.6753 3407TIP3 OH275325 1.292 0.830 0.610 0.7094 -0.5115 -0.1769 3407TIP3 H175326 1.369 0.781 0.638 0.8669 0.8768 2.1143 3407TIP3 H275327 1.325 0.892 0.545 2.1591 1.6523 2.4017 3408TIP3 OH275328 9.595 7.787 4.062 0.1388 0.0275 -0.1521 3408TIP3 H175329 9.502 7.795 4.079 0.3565 0.9653 0.6936 3408TIP3 H275330 9.602 7.712 4.002 -1.0299 -0.9114 0.8273 3409TIP3 OH275331 9.852 0.859 2.146 0.6095 -0.2509 0.0291 3409TIP3 H175332 9.930 0.914 2.155 0.2551 0.2028 0.3440 3409TIP3 H275333 9.785 0.918 2.111 0.6795 -0.8717 -1.2166 3410TIP3 OH275334 7.720 2.154 2.260 0.2986 0.5732 -0.6425 3410TIP3 H175335 7.792 2.133 2.201 0.8965 1.1657 -0.1435 3410TIP3 H275336 7.671 2.072 2.268 1.9940 -0.4019 0.4531 3411TIP3 OH275337 0.388 0.699 13.557 -0.1466 0.1888 0.4709 3411TIP3 H175338 0.452 0.729 13.621 0.9883 -0.2399 -0.4323 3411TIP3 H275339 0.323 0.769 13.554 1.4130 1.6781 -0.1619 3412TIP3 OH275340 5.937 0.000 9.476 -0.5594 -0.1819 0.3127 3412TIP3 H175341 6.016 12.212 9.452 -0.3466 -1.1262 2.6359 3412TIP3 H275342 5.950 0.087 9.438 1.9370 -0.1296 1.1016 3413TIP3 OH275343 10.967 4.202 9.706 0.2530 -0.6623 0.4772 3413TIP3 H175344 11.000 4.291 9.711 0.8072 -0.8413 0.1429 3413TIP3 H275345 10.945 4.179 9.797 2.0984 -0.9085 0.8974 3414TIP3 OH275346 10.364 10.314 12.558 0.1885 -0.0886 -0.1504 3414TIP3 H175347 10.322 10.250 12.615 -1.7511 -0.2080 -1.6250 3414TIP3 H275348 10.323 10.301 12.473 2.6482 0.3826 -1.5174 3415TIP3 OH275349 11.468 11.975 13.681 0.1520 0.5985 0.7687 3415TIP3 H175350 11.424 12.045 13.632 0.6625 0.7826 0.5587 3415TIP3 H275351 11.556 11.972 13.643 0.1088 -0.2208 0.7174 3416TIP3 OH275352 12.181 0.052 10.972 -0.1355 -0.0023 -0.3422 3416TIP3 H175353 12.242 0.034 11.043 -0.9810 0.9098 0.6550 3416TIP3 H275354 12.206 12.252 10.903 1.2070 -0.3774 0.4373 3417TIP3 OH275355 11.822 3.499 12.410 0.1523 -0.3722 -0.2721 3417TIP3 H175356 11.879 3.545 12.472 -0.3177 -0.4875 0.2561 3417TIP3 H275357 11.813 3.560 12.336 0.0345 0.1326 0.1477 3418TIP3 OH275358 12.012 10.664 10.976 0.8818 0.9348 -0.0163 3418TIP3 H175359 12.080 10.632 11.035 0.6267 1.1231 0.3856 3418TIP3 H275360 11.977 10.585 10.935 -0.5191 0.5522 1.7995 3419TIP3 OH275361 2.618 2.419 4.680 0.0396 -0.2603 -0.4848 3419TIP3 H175362 2.530 2.438 4.711 -1.4843 -2.2519 -3.1067 3419TIP3 H275363 2.642 2.496 4.628 -1.2011 -0.6084 -1.6420 3420TIP3 OH275364 11.727 5.025 13.922 -0.1007 0.5417 -0.1400 3420TIP3 H175365 11.710 5.100 13.979 -0.2084 1.3419 -1.1950 3420TIP3 H275366 11.741 4.952 13.982 0.5529 1.5090 0.9271 3421TIP3 OH275367 8.249 6.635 13.363 -0.7180 -0.0809 -0.2031 3421TIP3 H175368 8.330 6.658 13.407 -1.3354 1.3847 0.2136 3421TIP3 H275369 8.250 6.539 13.359 -0.4864 -0.2941 2.7556 3422TIP3 OH275370 1.769 6.629 11.761 0.3015 0.3079 -0.3455 3422TIP3 H175371 1.851 6.659 11.801 0.0038 1.4034 -0.5001 3422TIP3 H275372 1.718 6.710 11.749 -1.2284 -0.4692 0.6781 3423TIP3 OH275373 0.137 9.138 3.610 -0.2890 -0.1100 0.3686 3423TIP3 H175374 0.176 9.055 3.638 -0.7565 -0.5640 -0.2835 3423TIP3 H275375 0.211 9.197 3.600 0.2575 -0.9527 -0.8266 3424TIP3 OH275376 4.830 11.971 11.460 -0.0780 0.3262 0.0607 3424TIP3 H175377 4.832 11.883 11.423 0.3001 -0.4449 1.8014 3424TIP3 H275378 4.918 12.006 11.446 -0.1813 0.3656 -0.4864 3425TIP3 OH275379 0.127 12.000 10.976 0.1929 0.1474 -0.6541 3425TIP3 H175380 0.209 12.034 11.011 -0.6302 -0.1131 1.7351 3425TIP3 H275381 0.142 11.907 10.963 -0.0263 -0.1462 0.9603 3426TIP3 OH275382 4.749 7.144 13.921 0.3215 -0.0273 -0.1170 3426TIP3 H175383 4.674 7.097 13.958 0.7693 -2.0404 -1.5672 3426TIP3 H275384 4.712 7.195 13.849 0.0495 0.7206 0.5401 3427TIP3 OH275385 9.347 4.970 1.983 -0.2393 -0.3285 -0.1804 3427TIP3 H175386 9.335 5.032 2.055 0.6571 -1.4233 0.9584 3427TIP3 H275387 9.291 4.896 2.006 2.4157 -2.1021 1.1777 3428TIP3 OH275388 9.956 7.820 14.187 -0.4080 -0.1486 -0.1865 3428TIP3 H175389 9.878 7.778 14.151 -0.3151 -0.8471 0.4033 3428TIP3 H275390 9.929 7.850 0.040 0.2160 -1.2204 0.4072 3429TIP3 OH275391 7.365 11.486 2.636 0.5627 -0.1266 0.3060 3429TIP3 H175392 7.330 11.482 2.548 -0.9963 1.8250 0.7655 3429TIP3 H275393 7.362 11.396 2.668 -1.8627 -0.3987 -0.5280 3430TIP3 OH275394 4.648 7.491 0.603 0.0462 0.4118 -0.0805 3430TIP3 H175395 4.602 7.416 0.642 1.2257 -0.3259 -0.0497 3430TIP3 H275396 4.664 7.550 0.677 0.6746 -0.1469 0.2502 3431TIP3 OH275397 8.025 5.383 13.837 0.0434 0.2511 0.2318 3431TIP3 H175398 7.951 5.427 13.880 1.1803 0.7071 1.8233 3431TIP3 H275399 7.984 5.322 13.775 -1.6445 0.8193 0.7280 3432TIP3 OH275400 5.100 1.777 1.817 0.3635 -0.1158 -0.2927 3432TIP3 H175401 5.069 1.819 1.897 0.3002 -1.4979 0.4458 3432TIP3 H275402 5.195 1.769 1.830 0.2361 -1.1785 0.0810 3433TIP3 OH275403 7.787 5.501 4.188 0.6134 -0.2604 0.3601 3433TIP3 H175404 7.830 5.438 4.131 0.4937 -1.4231 1.5131 3433TIP3 H275405 7.694 5.484 4.176 0.4620 1.2268 -0.9803 3434TIP3 OH275406 3.875 8.042 13.498 0.3474 0.1877 0.1645 3434TIP3 H175407 3.901 8.120 13.449 1.2651 -0.0788 0.2084 3434TIP3 H275408 3.870 7.973 13.432 -0.2189 0.2303 0.1634 3435TIP3 OH275409 8.959 11.852 14.176 -0.4091 0.1925 0.1094 3435TIP3 H175410 8.903 11.845 14.098 -1.9911 -2.3655 1.3172 3435TIP3 H275411 8.903 11.893 0.009 -0.3321 -0.8884 0.8702 3436TIP3 OH275412 11.946 5.331 1.189 0.2931 0.0696 -0.3366 3436TIP3 H175413 11.899 5.273 1.249 -1.5353 1.0965 -0.6798 3436TIP3 H275414 11.943 5.286 1.105 -1.8140 0.8956 -0.7848 3437TIP3 OH275415 11.380 1.569 12.560 0.1381 0.0108 -0.0535 3437TIP3 H175416 11.338 1.497 12.513 -0.0250 -1.3413 2.0309 3437TIP3 H275417 11.308 1.627 12.584 0.0748 0.1071 -0.4688 3438TIP3 OH275418 0.664 1.898 2.848 0.2510 -0.0990 -0.3511 3438TIP3 H175419 0.709 1.877 2.766 2.2077 -1.5944 1.0191 3438TIP3 H275420 0.609 1.974 2.826 1.4852 0.1966 -2.7721 3439TIP3 OH275421 5.366 10.169 14.217 0.5839 0.3813 -0.3007 3439TIP3 H175422 5.409 10.254 14.228 0.0666 0.5537 0.4847 3439TIP3 H275423 5.432 10.114 14.174 1.2373 0.9214 -0.0139 3440TIP3 OH275424 12.237 11.294 4.645 -0.3064 -0.5024 0.4438 3440TIP3 H175425 12.212 11.231 4.713 -0.3453 -0.9731 -0.0062 3440TIP3 H275426 12.165 11.357 4.644 -1.1305 -1.4286 -0.3205 3441TIP3 OH275427 9.524 8.198 3.035 0.6289 0.0272 -0.3614 3441TIP3 H175428 9.449 8.256 3.047 1.4121 1.1869 -0.9189 3441TIP3 H275429 9.509 8.126 3.096 -1.2081 -0.0431 -0.8537 3442TIP3 OH275430 1.828 3.154 0.955 0.1160 -0.4473 0.0601 3442TIP3 H175431 1.889 3.088 0.989 -1.2359 -1.7845 -0.0393 3442TIP3 H275432 1.747 3.139 1.003 -1.4965 -1.5975 -2.7551 3443TIP3 OH275433 11.793 2.031 10.643 -0.8269 1.1544 0.3300 3443TIP3 H175434 11.781 2.025 10.548 0.1321 -1.5564 0.3115 3443TIP3 H275435 11.862 2.096 10.654 0.0140 0.5080 -0.9344 3444TIP3 OH275436 4.710 4.552 3.567 0.0819 0.0309 0.0924 3444TIP3 H175437 4.720 4.545 3.472 0.3777 0.4717 0.0893 3444TIP3 H275438 4.792 4.590 3.597 -1.0851 2.6387 0.1971 3445TIP3 OH275439 6.764 7.479 2.438 -0.3862 -0.1069 0.2719 3445TIP3 H175440 6.800 7.392 2.419 0.3758 0.4840 -1.1389 3445TIP3 H275441 6.839 7.538 2.428 -0.8835 0.7213 1.2492 3446TIP3 OH275442 5.805 7.964 0.176 -0.3218 -0.8456 0.4532 3446TIP3 H175443 5.795 8.055 0.203 2.4290 0.0995 -1.3322 3446TIP3 H275444 5.765 7.960 0.089 -0.2116 -1.2837 0.4198 3447TIP3 OH275445 4.942 7.880 5.191 0.1802 -0.2051 0.3814 3447TIP3 H175446 4.889 7.819 5.243 0.6305 0.1980 1.3410 3447TIP3 H275447 4.878 7.930 5.140 -0.4618 0.9130 2.2003 3448TIP3 OH275448 3.249 10.590 3.803 -0.4264 -0.4412 -0.5008 3448TIP3 H175449 3.306 10.541 3.862 -0.7128 -1.7128 -1.2398 3448TIP3 H275450 3.168 10.539 3.800 -0.9624 0.3980 -0.8377 3449TIP3 OH275451 7.941 12.016 1.998 -0.9900 -0.2714 -0.3941 3449TIP3 H175452 7.981 12.045 2.080 -0.9474 -0.3470 -0.3874 3449TIP3 H275453 7.971 12.079 1.933 -0.8578 -0.3285 -0.3890 3450TIP3 OH275454 12.146 1.120 12.047 0.3223 0.0241 -0.3178 3450TIP3 H175455 12.115 1.046 11.995 -2.7164 0.1615 1.0739 3450TIP3 H275456 12.131 1.196 11.990 0.0681 -0.1100 -0.4316 3451TIP3 OH275457 9.730 7.923 10.220 0.3594 -0.1025 -0.3506 3451TIP3 H175458 9.715 8.016 10.204 0.3903 -0.1934 -0.9363 3451TIP3 H275459 9.673 7.902 10.294 -1.4072 -0.1179 -1.6440 3452TIP3 OH275460 1.085 4.403 2.059 0.5665 0.0171 -0.2502 3452TIP3 H175461 1.060 4.324 2.108 0.2836 0.2515 -0.0110 3452TIP3 H275462 1.042 4.474 2.106 0.5980 0.2846 -0.6249 3453TIP3 OH275463 7.993 1.338 11.412 0.0143 0.2180 -0.4262 3453TIP3 H175464 7.932 1.330 11.485 0.4455 -0.8330 -0.1561 3453TIP3 H275465 7.962 1.275 11.348 2.1831 -2.2717 0.7548 3454TIP3 OH275466 12.080 0.444 9.479 -0.2329 0.3133 -0.0246 3454TIP3 H175467 12.000 0.397 9.456 -1.5646 2.7169 -0.6402 3454TIP3 H275468 12.099 0.499 9.403 0.6003 1.5612 1.0298 3455TIP3 OH275469 4.179 11.955 2.293 0.3116 -0.1045 0.4030 3455TIP3 H175470 4.148 11.972 2.382 0.3069 -0.6313 0.5068 3455TIP3 H275471 4.109 11.989 2.237 1.4692 2.6842 0.4880 3456TIP3 OH275472 0.048 5.370 12.477 -0.3744 0.0437 0.1221 3456TIP3 H175473 0.121 5.313 12.454 -0.8529 -0.1168 -1.0723 3456TIP3 H275474 0.083 5.459 12.468 -0.3818 -0.0294 -0.6722 3457TIP3 OH275475 7.757 10.733 9.338 -0.0380 0.3964 -0.8070 3457TIP3 H175476 7.800 10.814 9.363 -0.3042 0.6724 -1.2445 3457TIP3 H275477 7.809 10.664 9.379 2.4302 0.5275 -3.4295 3458TIP3 OH275478 3.305 10.586 0.511 0.0956 -0.1867 0.3843 3458TIP3 H175479 3.249 10.521 0.552 0.1794 -1.1604 -0.9755 3458TIP3 H275480 3.255 10.619 0.437 -0.1649 1.7412 1.3462 3459TIP3 OH275481 6.504 6.423 2.656 -0.0221 -0.0197 0.3259 3459TIP3 H175482 6.494 6.458 2.568 -1.2294 0.5415 0.6586 3459TIP3 H275483 6.546 6.338 2.644 -2.0100 -0.9110 -1.0067 3460TIP3 OH275484 11.405 6.780 12.950 0.0451 -0.1834 -0.1284 3460TIP3 H175485 11.407 6.760 12.857 -0.3391 -1.2418 0.0694 3460TIP3 H275486 11.315 6.808 12.966 0.2770 0.6149 -0.1841 3461TIP3 OH275487 1.579 2.543 12.535 0.7063 0.1100 0.1253 3461TIP3 H175488 1.617 2.555 12.622 -0.1582 -1.2613 0.7428 3461TIP3 H275489 1.631 2.473 12.496 -0.3288 -0.8900 0.4782 3462TIP3 OH275490 1.390 1.181 4.816 -0.5054 0.0999 0.1182 3462TIP3 H175491 1.479 1.146 4.824 -0.6696 -1.5474 -3.1988 3462TIP3 H275492 1.400 1.262 4.765 -0.9162 -0.6017 -1.1266 3463TIP3 OH275493 6.557 9.206 0.906 0.0685 0.6892 -0.1444 3463TIP3 H175494 6.516 9.141 0.848 -1.7171 1.0227 0.6544 3463TIP3 H275495 6.523 9.184 0.993 0.9848 1.5129 0.4377 3464TIP3 OH275496 11.659 0.786 10.389 -0.0503 -0.3766 0.2118 3464TIP3 H175497 11.603 0.743 10.453 1.6214 0.0723 2.0831 3464TIP3 H275498 11.670 0.875 10.423 -0.6855 0.5073 -1.7748 3465TIP3 OH275499 7.092 2.947 1.693 -0.9084 -0.2598 0.8321 3465TIP3 H175500 7.121 2.963 1.783 -3.0601 -1.5095 1.8080 3465TIP3 H275501 7.008 2.902 1.702 -1.6989 0.5086 -1.8247 3466TIP3 OH275502 10.174 5.838 3.224 -0.7841 0.4587 -0.2372 3466TIP3 H175503 10.220 5.771 3.173 1.3357 1.4317 0.2472 3466TIP3 H275504 10.181 5.809 3.315 -1.6256 0.3661 -0.1942 3467TIP3 OH275505 11.828 3.014 0.748 -0.6382 -0.3543 0.2696 3467TIP3 H175506 11.918 2.989 0.730 -0.6238 -1.4210 1.6415 3467TIP3 H275507 11.829 3.110 0.747 1.4788 -0.1287 4.1554 3468TIP3 OH275508 9.749 5.093 4.893 -0.1709 0.2488 -0.3978 3468TIP3 H175509 9.745 5.118 4.985 0.5607 2.2684 -0.8595 3468TIP3 H275510 9.822 5.143 4.857 0.0920 -1.1306 -1.9100 3469TIP3 OH275511 4.629 12.149 13.365 -0.1132 -0.2660 -0.5327 3469TIP3 H175512 4.585 12.064 13.361 0.3436 -0.4606 -2.5027 3469TIP3 H275513 4.581 12.203 13.302 -0.3135 0.9133 0.6070 3470TIP3 OH275514 6.857 3.026 3.934 0.2203 0.0769 0.4466 3470TIP3 H175515 6.825 2.952 3.985 -0.6616 0.9269 1.1624 3470TIP3 H275516 6.944 3.044 3.970 0.5063 -0.6880 0.1620 3471TIP3 OH275517 6.110 1.707 1.718 0.0201 -0.2119 -0.0258 3471TIP3 H175518 6.044 1.777 1.721 0.4790 0.2101 0.4455 3471TIP3 H275519 6.194 1.753 1.724 0.3529 -0.7655 -0.3308 3472TIP3 OH275520 2.674 8.558 10.626 0.3147 -0.5564 0.2752 3472TIP3 H175521 2.630 8.623 10.571 0.2607 -1.4455 -0.7755 3472TIP3 H275522 2.708 8.608 10.700 -0.5033 0.5110 -0.0490 3473TIP3 OH275523 0.733 11.963 13.444 -0.9698 -0.1309 -0.2379 3473TIP3 H175524 0.798 11.894 13.432 0.2774 1.1042 -0.7842 3473TIP3 H275525 0.662 11.920 13.493 0.4152 -1.4097 0.7492 3474TIP3 OH275526 2.388 9.199 0.616 -0.2495 0.5482 -0.0467 3474TIP3 H175527 2.428 9.189 0.530 -2.5249 0.6220 -1.2050 3474TIP3 H275528 2.309 9.251 0.600 0.3899 2.5190 2.4729 3475TIP3 OH275529 7.223 1.937 11.640 0.3287 0.6148 -0.5041 3475TIP3 H175530 7.239 2.029 11.619 0.2542 0.7805 0.1525 3475TIP3 H275531 7.139 1.936 11.685 0.1440 0.1721 -0.8441 3476TIP3 OH275532 6.405 0.263 3.037 0.1441 0.4814 0.0180 3476TIP3 H175533 6.434 0.314 3.113 1.9413 -0.4347 0.0205 3476TIP3 H275534 6.368 0.328 2.978 -0.2162 1.3847 1.1815 3477TIP3 OH275535 11.081 4.426 10.810 0.8573 -0.5353 0.9672 3477TIP3 H175536 11.092 4.498 10.873 -0.8683 -0.7816 1.5934 3477TIP3 H275537 11.078 4.470 10.725 0.6575 0.0575 1.2727 3478TIP3 OH275538 1.642 0.766 9.295 -0.3904 -0.2258 -0.0664 3478TIP3 H175539 1.726 0.784 9.251 0.1876 0.8717 1.3828 3478TIP3 H275540 1.579 0.823 9.250 -0.1212 -0.1864 -0.4021 3479TIP3 OH275541 7.967 7.461 11.693 0.6045 -0.3297 -0.1797 3479TIP3 H175542 7.998 7.516 11.620 -0.3876 2.0817 1.0962 3479TIP3 H275543 7.873 7.454 11.680 0.2100 1.1899 1.4474 3480TIP3 OH275544 3.413 8.808 10.796 -0.0227 0.5025 -0.1012 3480TIP3 H175545 3.425 8.716 10.769 3.7600 0.9154 -0.3593 3480TIP3 H275546 3.366 8.802 10.879 1.8844 -1.9139 0.9650 3481TIP3 OH275547 6.457 2.204 4.480 0.2916 -0.6379 0.1756 3481TIP3 H175548 6.481 2.202 4.573 -0.4390 -0.3900 0.3837 3481TIP3 H275549 6.490 2.288 4.448 0.0919 -0.4878 0.3531 3482TIP3 OH275550 4.259 6.456 14.218 0.3502 0.2133 -0.5766 3482TIP3 H175551 4.307 6.537 14.204 0.0323 0.3061 -1.1796 3482TIP3 H275552 4.169 6.477 14.192 0.0546 -0.0588 0.1809 3483TIP3 OH275553 7.677 2.303 11.407 0.4409 0.0672 -0.0895 3483TIP3 H175554 7.686 2.216 11.445 -0.7701 -0.3988 -0.8131 3483TIP3 H275555 7.727 2.298 11.325 1.7309 0.5786 0.6436 3484TIP3 OH275556 10.183 10.192 3.462 -0.1992 0.1593 0.5469 3484TIP3 H175557 10.186 10.163 3.371 -0.3639 -0.5329 0.7522 3484TIP3 H275558 10.257 10.252 3.471 0.0022 -0.0118 0.0340 3485TIP3 OH275559 1.567 7.828 1.277 0.8302 0.1537 -0.2652 3485TIP3 H175560 1.562 7.737 1.307 0.5819 0.1007 -0.4596 3485TIP3 H275561 1.546 7.824 1.183 0.2679 0.4721 -0.1617 3486TIP3 OH275562 2.306 7.555 10.905 0.6596 -0.3519 -0.0871 3486TIP3 H175563 2.342 7.557 10.816 1.6549 1.7633 0.3165 3486TIP3 H275564 2.292 7.461 10.923 2.2490 -0.9519 -1.7390 3487TIP3 OH275565 2.217 3.409 10.548 -0.1442 0.4602 -0.6030 3487TIP3 H175566 2.292 3.380 10.600 2.1324 1.2965 -3.1812 3487TIP3 H275567 2.181 3.483 10.596 0.3633 -0.2498 0.9196 3488TIP3 OH275568 0.333 8.434 11.674 -0.5540 0.2553 -0.4411 3488TIP3 H175569 0.280 8.402 11.747 -0.3789 1.4594 0.2519 3488TIP3 H275570 0.304 8.382 11.599 -1.8428 0.0414 0.1640 3489TIP3 OH275571 4.636 1.800 5.714 0.0254 -0.0966 -0.1853 3489TIP3 H175572 4.596 1.887 5.705 0.8583 0.2558 -0.5953 3489TIP3 H275573 4.655 1.792 5.807 0.5355 0.4394 -0.2359 3490TIP3 OH275574 9.388 2.353 1.954 -0.6855 -0.5943 0.5016 3490TIP3 H175575 9.377 2.447 1.961 1.3174 -0.3808 1.7813 3490TIP3 H275576 9.338 2.318 2.028 -0.4830 -0.4345 0.7156 3491TIP3 OH275577 3.263 3.652 1.130 -0.1209 0.1558 -0.2385 3491TIP3 H175578 3.348 3.643 1.172 -1.0029 1.4884 2.0011 3491TIP3 H275579 3.206 3.593 1.179 -1.2827 2.0623 0.7775 3492TIP3 OH275580 10.084 8.603 0.056 0.1944 0.3846 -0.2702 3492TIP3 H175581 10.176 8.579 0.047 0.0372 0.3971 -2.5320 3492TIP3 H275582 10.073 8.679 14.231 -1.5868 -0.7260 -1.5138 3493TIP3 OH275583 8.046 4.735 9.941 -0.5468 0.4111 -0.7531 3493TIP3 H175584 8.022 4.811 9.994 0.7479 -0.5088 1.2954 3493TIP3 H275585 7.963 4.698 9.912 -1.5081 -0.0921 2.2725 3494TIP3 OH275586 8.591 4.851 4.409 0.2197 -0.5215 -0.1867 3494TIP3 H175587 8.638 4.823 4.330 -0.8452 -1.5106 -0.4961 3494TIP3 H275588 8.609 4.783 4.473 -0.9360 -1.0287 -0.3769 3495TIP3 OH275589 7.049 2.727 4.127 0.1832 -0.8285 -0.2263 3495TIP3 H175590 7.072 2.641 4.093 0.5150 -1.0112 0.4490 3495TIP3 H275591 6.959 2.741 4.097 0.3369 -1.1389 -0.8543 3496TIP3 OH275592 6.268 11.059 3.578 0.2313 -0.0095 0.1607 3496TIP3 H175593 6.356 11.094 3.587 0.5799 -0.6370 -0.6869 3496TIP3 H275594 6.253 11.011 3.660 0.4230 0.6245 0.5728 3497TIP3 OH275595 2.082 1.936 0.274 0.3126 0.1204 -0.0717 3497TIP3 H175596 2.158 1.993 0.268 0.0945 0.4031 -0.1850 3497TIP3 H275597 2.028 1.959 0.198 0.0104 0.0822 0.1276 3498TIP3 OH275598 3.682 3.829 3.785 -0.0544 -0.1711 0.2908 3498TIP3 H175599 3.593 3.862 3.794 -0.2769 0.6471 -3.4893 3498TIP3 H275600 3.737 3.896 3.826 -1.0593 0.0881 1.2479 3499TIP3 OH275601 9.891 3.059 0.006 0.1135 0.6574 -0.3310 3499TIP3 H175602 9.894 2.971 14.201 -1.2221 0.5944 -0.3195 3499TIP3 H275603 9.857 3.115 14.169 0.6764 1.1193 -0.2433 3500TIP3 OH275604 5.688 5.612 2.209 -0.1872 -0.0374 0.7315 3500TIP3 H175605 5.707 5.573 2.295 3.0112 0.0287 0.1990 3500TIP3 H275606 5.661 5.701 2.229 2.0954 0.5105 1.7043 3501TIP3 OH275607 3.447 3.931 10.655 -0.3015 -0.1176 -0.0487 3501TIP3 H175608 3.526 3.878 10.646 0.8508 1.5274 -0.2035 3501TIP3 H275609 3.425 3.924 10.748 -0.0515 -0.7018 -0.0266 3502TIP3 OH275610 2.168 11.587 1.747 -0.4243 -0.1730 0.2619 3502TIP3 H175611 2.212 11.648 1.688 -0.1291 -1.1671 -0.5650 3502TIP3 H275612 2.223 11.586 1.825 -1.9096 2.7647 1.5126 3503TIP3 OH275613 9.336 2.331 1.075 -1.0353 0.3199 0.4682 3503TIP3 H175614 9.254 2.377 1.060 -0.8182 0.3916 -0.5706 3503TIP3 H275615 9.367 2.308 0.987 1.1979 2.3512 0.5993 3504TIP3 OH275616 5.335 4.777 11.792 0.2134 0.0512 -0.5961 3504TIP3 H175617 5.356 4.687 11.768 0.8945 0.3332 -1.0816 3504TIP3 H275618 5.257 4.798 11.740 -0.2337 -0.4085 -0.1229 3505TIP3 OH275619 8.883 10.460 10.474 -0.3720 0.1082 -0.2756 3505TIP3 H175620 8.912 10.433 10.561 0.1633 1.1235 -0.1238 3505TIP3 H275621 8.890 10.381 10.421 -2.0514 -0.9073 0.8961 3506TIP3 OH275622 3.444 0.290 4.400 -0.0560 -0.1904 0.0249 3506TIP3 H175623 3.423 0.207 4.359 -0.1780 0.5101 -1.3743 3506TIP3 H275624 3.414 0.356 4.338 2.6363 0.9016 -0.2338 3507TIP3 OH275625 9.033 8.623 4.651 0.0686 -0.5552 0.2937 3507TIP3 H175626 9.036 8.529 4.670 0.3662 -0.6976 -0.4417 3507TIP3 H275627 8.970 8.632 4.580 -1.8626 0.1037 1.9790 3508TIP3 OH275628 7.730 3.746 9.525 -0.0023 0.1632 0.5207 3508TIP3 H175629 7.643 3.746 9.565 0.6014 -0.2545 1.8591 3508TIP3 H275630 7.726 3.674 9.461 0.2021 -1.7333 2.5308 3509TIP3 OH275631 1.614 2.582 12.810 -0.0840 0.3705 0.0737 3509TIP3 H175632 1.607 2.644 12.882 -1.4503 -0.3969 0.6550 3509TIP3 H275633 1.559 2.509 12.837 1.0217 -0.8464 -0.8464 3510TIP3 OH275634 6.568 9.928 1.694 -0.7835 -0.2839 0.0631 3510TIP3 H175635 6.577 9.933 1.599 2.7060 -1.8528 0.1711 3510TIP3 H275636 6.545 9.837 1.712 -1.0121 -0.0978 0.7519 3511TIP3 OH275637 3.582 9.244 9.851 0.4536 -0.1884 -0.0340 3511TIP3 H175638 3.571 9.163 9.802 0.4305 1.6972 -3.4013 3511TIP3 H275639 3.663 9.283 9.817 -0.3574 1.9430 0.2993 3512TIP3 OH275640 7.003 3.013 14.167 -0.5415 0.3482 0.0121 3512TIP3 H175641 6.950 2.988 14.091 0.6875 -3.4482 0.2271 3512TIP3 H275642 7.086 3.043 14.129 1.6558 -5.2448 -0.4971 3513TIP3 OH275643 9.970 2.710 10.205 -0.0189 0.2293 0.3385 3513TIP3 H175644 9.916 2.770 10.154 -0.9165 0.3160 1.3722 3513TIP3 H275645 9.919 2.692 10.284 0.1397 -2.0294 -0.0103 3514TIP3 OH275646 5.079 1.560 10.560 0.4419 -0.1498 0.7109 3514TIP3 H175647 5.143 1.521 10.500 -1.3343 -0.6272 -1.0094 3514TIP3 H275648 5.022 1.610 10.502 -0.3047 0.8516 2.2817 3515TIP3 OH275649 0.121 7.249 1.807 -0.1545 0.5423 -0.2303 3515TIP3 H175650 0.090 7.276 1.720 0.4055 -0.9996 -0.9600 3515TIP3 H275651 0.045 7.209 1.849 -0.5867 1.8335 0.2551 3516TIP3 OH275652 8.203 0.979 11.731 0.3020 0.6392 0.4505 3516TIP3 H175653 8.232 1.008 11.817 0.0861 2.6395 -0.1036 3516TIP3 H275654 8.108 0.978 11.736 0.2978 -0.8290 0.6815 3517TIP3 OH275655 4.317 9.885 4.972 0.5013 -0.5023 -0.2999 3517TIP3 H175656 4.237 9.841 4.943 -0.6262 1.7228 -0.7877 3517TIP3 H275657 4.291 9.976 4.986 2.7940 0.1363 0.2671 3518TIP3 OH275658 3.127 5.728 13.737 0.2629 0.1246 -0.0043 3518TIP3 H175659 3.127 5.772 13.651 -1.8057 -0.5580 -0.3979 3518TIP3 H275660 3.086 5.791 13.796 -1.1306 -0.5729 -0.2014 3519TIP3 OH275661 0.159 9.017 11.037 0.1722 0.0668 -0.1077 3519TIP3 H175662 0.188 8.936 10.994 -1.2122 0.0388 -1.0570 3519TIP3 H275663 0.151 8.994 11.129 1.0060 -0.5204 -0.1738 3520TIP3 OH275664 2.752 4.487 2.053 -0.6182 0.4595 -0.4781 3520TIP3 H175665 2.726 4.579 2.043 0.5126 1.0241 1.3574 3520TIP3 H275666 2.806 4.470 1.976 2.4940 2.6287 1.0181 3521TIP3 OH275667 4.061 10.007 12.837 -0.3643 0.5114 -0.3215 3521TIP3 H175668 3.997 9.993 12.906 1.4880 0.8320 1.5642 3521TIP3 H275669 4.099 9.920 12.821 -0.7791 0.4401 -0.9408 3522TIP3 OH275670 4.889 0.644 0.118 -0.4082 -0.2904 0.0216 3522TIP3 H175671 4.853 0.605 0.198 1.2040 -1.5937 0.1773 3522TIP3 H275672 4.837 0.606 0.047 0.6017 -2.2466 0.2315 3523TIP3 OH275673 3.298 0.273 0.385 -0.0702 0.0240 -0.5901 3523TIP3 H175674 3.312 0.224 0.304 -1.1153 -0.0731 -0.7201 3523TIP3 H275675 3.209 0.307 0.379 0.1591 0.7946 0.1149 3524TIP3 OH275676 11.099 7.585 5.062 0.1846 0.6421 0.0375 3524TIP3 H175677 11.035 7.540 5.007 1.9724 -0.6157 -1.1296 3524TIP3 H275678 11.055 7.666 5.089 -2.0738 -0.4259 -0.2136 3525TIP3 OH275679 4.846 10.419 12.221 0.2450 0.1148 0.2190 3525TIP3 H175680 4.914 10.385 12.163 0.6420 -0.7128 1.1202 3525TIP3 H275681 4.796 10.480 12.168 2.1862 1.3640 -0.2412 3526TIP3 OH275682 0.978 3.140 1.019 -0.1800 0.0827 0.0377 3526TIP3 H175683 1.024 3.220 1.046 0.0534 0.1769 -0.6248 3526TIP3 H275684 1.009 3.123 0.930 -0.0894 -0.8488 0.2354 3527TIP3 OH275685 10.956 9.039 0.163 0.5223 -0.8420 -0.0347 3527TIP3 H175686 10.901 9.078 0.095 -0.3690 -0.6996 0.7569 3527TIP3 H275687 11.032 9.097 0.169 -0.2477 0.1471 0.3250 3528TIP3 OH275688 3.657 0.721 3.840 0.5296 0.3092 -0.6711 3528TIP3 H175689 3.718 0.681 3.902 0.8620 0.3625 -0.9652 3528TIP3 H275690 3.632 0.804 3.881 -1.3322 -0.8387 0.6758 3529TIP3 OH275691 9.678 0.691 1.927 0.2691 0.5987 -0.5873 3529TIP3 H175692 9.765 0.695 1.967 -0.1445 0.2058 0.3669 3529TIP3 H275693 9.673 0.603 1.890 0.3755 0.7136 -0.8780 3530TIP3 OH275694 4.793 5.325 13.803 -0.0529 -0.1811 -0.3605 3530TIP3 H175695 4.748 5.358 13.881 -2.6858 0.8989 -2.1723 3530TIP3 H275696 4.758 5.236 13.791 -0.3289 -0.0172 -0.7836 3531TIP3 OH275697 5.908 4.398 3.958 0.5676 -0.5118 0.1061 3531TIP3 H175698 5.985 4.341 3.960 0.5396 -0.5353 0.8635 3531TIP3 H275699 5.896 4.419 3.866 0.9990 -1.1663 -0.1043 3532TIP3 OH275700 2.265 4.172 4.570 -0.6456 0.3567 -0.0879 3532TIP3 H175701 2.331 4.121 4.524 -0.1211 0.5899 0.3799 3532TIP3 H275702 2.283 4.263 4.545 0.1499 0.5653 1.1607 3533TIP3 OH275703 10.514 3.308 4.674 0.4637 -0.2715 -0.1002 3533TIP3 H175704 10.442 3.362 4.707 0.8624 2.4218 -3.1588 3533TIP3 H275705 10.471 3.235 4.629 -0.4826 1.1344 -1.6082 3534TIP3 OH275706 3.442 9.968 9.389 0.2459 0.0155 -0.0881 3534TIP3 H175707 3.370 9.940 9.333 -0.8670 0.8869 0.8758 3534TIP3 H275708 3.510 9.998 9.328 -0.0572 -1.1126 -1.0134 3535TIP3 OH275709 10.689 6.152 0.669 0.4058 -0.4309 0.0278 3535TIP3 H175710 10.745 6.100 0.611 1.4005 0.4748 0.1536 3535TIP3 H275711 10.618 6.093 0.692 0.4681 -1.1091 -1.3923 3536TIP3 OH275712 1.439 2.663 1.065 -0.4604 -0.0416 -0.8625 3536TIP3 H175713 1.419 2.706 0.982 -0.2684 0.3020 -0.7319 3536TIP3 H275714 1.354 2.632 1.097 -0.6846 0.7366 -0.6836 3537TIP3 OH275715 10.519 0.072 14.173 0.4185 0.4147 -0.1367 3537TIP3 H175716 10.532 0.090 14.080 -0.6983 -0.6990 -0.5314 3537TIP3 H275717 10.508 0.159 14.213 0.0877 0.8607 -1.1697 3538TIP3 OH275718 1.057 3.904 9.560 0.4734 -0.0570 0.3407 3538TIP3 H175719 1.024 3.991 9.580 -0.4400 0.1636 -1.7778 3538TIP3 H275720 1.062 3.902 9.464 3.7607 -1.1681 0.4229 3539TIP3 OH275721 3.901 3.156 12.361 0.2951 -0.2411 -0.0700 3539TIP3 H175722 3.861 3.094 12.422 0.6701 -0.7269 -0.3161 3539TIP3 H275723 3.990 3.125 12.350 0.6148 0.5808 0.1194 3540TIP3 OH275724 4.936 11.897 2.420 0.2686 0.6560 -0.4473 3540TIP3 H175725 4.967 11.913 2.509 -2.7267 1.6246 0.5325 3540TIP3 H275726 4.932 11.983 2.379 0.0988 0.4090 -0.9729 3541TIP3 OH275727 5.622 11.816 10.725 0.1094 -0.1539 -0.2059 3541TIP3 H175728 5.662 11.781 10.805 -0.1421 0.2455 0.1000 3541TIP3 H275729 5.614 11.741 10.667 1.7768 -0.1580 -0.4792 3542TIP3 OH275730 4.460 8.049 9.858 -0.2267 0.8349 0.1878 3542TIP3 H175731 4.369 8.068 9.880 -0.3094 -0.2197 0.8201 3542TIP3 H275732 4.492 7.996 9.930 0.3124 -0.4412 -0.9513 3543TIP3 OH275733 7.459 1.993 1.111 0.3490 0.3468 -0.3779 3543TIP3 H175734 7.494 2.041 1.035 0.3612 1.6330 0.4029 3543TIP3 H275735 7.400 1.928 1.073 1.6438 -0.1864 -1.5792 3544TIP3 OH275736 0.542 10.054 2.844 0.0839 -0.3734 0.4274 3544TIP3 H175737 0.533 10.076 2.752 -1.0003 -0.9539 0.3811 3544TIP3 H275738 0.636 10.038 2.856 0.2390 -0.2305 -0.5554 3545TIP3 OH275739 11.278 10.906 12.986 0.0967 -0.1593 0.1426 3545TIP3 H175740 11.240 10.874 12.905 -2.3082 0.3218 0.9980 3545TIP3 H275741 11.239 10.993 12.998 3.9797 1.8713 -0.5052 3546TIP3 OH275742 8.776 8.445 5.593 -0.2789 0.2532 -0.0944 3546TIP3 H175743 8.750 8.536 5.608 1.3278 0.2808 3.4861 3546TIP3 H275744 8.700 8.394 5.620 -1.0574 0.4335 -1.7872 3547TIP3 OH275745 1.600 1.483 12.212 0.1689 0.1303 -0.3358 3547TIP3 H175746 1.538 1.420 12.176 0.2823 1.7916 -3.8654 3547TIP3 H275747 1.685 1.456 12.177 0.9904 -0.3120 1.8683 3548TIP3 OH275748 4.558 0.399 3.547 -0.3506 -0.4654 -0.6858 3548TIP3 H175749 4.583 0.420 3.457 1.8200 -0.5810 -0.1502 3548TIP3 H275750 4.576 0.479 3.596 -0.6637 -0.6922 -0.1938 3549TIP3 OH275751 2.014 1.811 13.628 -0.2661 -0.0658 0.2397 3549TIP3 H175752 2.038 1.834 13.718 -0.1662 2.6728 -0.3839 3549TIP3 H275753 1.928 1.853 13.615 -0.7412 -1.2644 -0.6532 3550TIP3 OH275754 4.433 4.072 0.351 -0.3208 0.1310 -0.0661 3550TIP3 H175755 4.527 4.057 0.358 -0.4447 -0.3137 0.7136 3550TIP3 H275756 4.422 4.164 0.377 -0.2074 -0.0948 0.8095 3551TIP3 OH275757 3.393 5.211 10.883 0.1684 -0.3337 0.5882 3551TIP3 H175758 3.330 5.198 10.812 -0.0307 0.5578 0.5916 3551TIP3 H275759 3.396 5.127 10.928 -0.5867 -0.5593 0.2367 3552TIP3 OH275760 10.041 7.346 3.798 -0.2435 -0.0411 -0.8906 3552TIP3 H175761 10.135 7.362 3.809 -0.2301 0.4086 -1.5801 3552TIP3 H275762 10.002 7.372 3.882 0.1916 0.2863 -0.7860 3553TIP3 OH275763 4.228 4.151 11.838 -0.7389 -0.5578 -0.4562 3553TIP3 H175764 4.140 4.181 11.861 0.1955 1.7970 0.3275 3553TIP3 H275765 4.269 4.226 11.795 1.6071 -0.8118 1.1622 3554TIP3 OH275766 3.672 7.706 13.996 0.3328 -0.5568 -0.0310 3554TIP3 H175767 3.691 7.736 14.085 -0.0008 -0.6537 0.0732 3554TIP3 H275768 3.577 7.700 13.993 0.4101 -2.4561 0.2213 3555TIP3 OH275769 4.961 10.276 14.229 0.0702 0.1919 0.2407 3555TIP3 H175770 5.045 10.231 0.006 0.2960 0.3673 -0.7597 3555TIP3 H275771 4.910 10.219 14.171 0.7094 1.6118 -1.8473 3556TIP3 OH275772 11.329 8.643 9.251 0.3453 0.1466 0.1325 3556TIP3 H175773 11.379 8.716 9.287 1.9348 -0.0553 -1.5158 3556TIP3 H275774 11.300 8.593 9.327 1.3829 1.1243 1.1969 3557TIP3 OH275775 4.532 1.114 11.961 -0.2914 0.1489 -0.7742 3557TIP3 H175776 4.507 1.198 11.924 0.8820 -0.1719 -2.4071 3557TIP3 H275777 4.606 1.134 12.019 0.0801 0.2444 -1.2710 3558TIP3 OH275778 7.162 10.877 12.756 -0.1615 0.2448 0.1273 3558TIP3 H175779 7.111 10.813 12.804 1.6307 -2.8757 -1.7738 3558TIP3 H275780 7.109 10.897 12.679 -0.4539 0.5682 0.4122 3559TIP3 OH275781 10.741 4.808 12.559 -0.0012 -0.3029 -0.3348 3559TIP3 H175782 10.747 4.816 12.654 1.0564 0.4979 -0.4604 3559TIP3 H275783 10.775 4.720 12.540 0.4637 -0.1859 -0.0414 3560TIP3 OH275784 10.778 0.119 9.737 0.0177 0.2602 -0.3666 3560TIP3 H175785 10.805 0.199 9.691 0.6636 0.1472 -0.1781 3560TIP3 H275786 10.859 0.071 9.753 -0.3396 -0.3089 -0.2339 3561TIP3 OH275787 11.158 10.800 12.772 0.2457 -0.2953 0.5104 3561TIP3 H175788 11.127 10.822 12.685 0.9057 0.3541 0.4341 3561TIP3 H275789 11.089 10.744 12.809 -1.1344 1.2950 0.4497 3562TIP3 OH275790 6.064 2.225 4.997 -0.3140 -0.4363 -0.1056 3562TIP3 H175791 6.091 2.150 5.050 0.5838 0.2856 0.4769 3562TIP3 H275792 6.035 2.291 5.060 -1.0528 -0.2662 -0.6096 3563TIP3 OH275793 3.682 9.588 8.811 -1.1308 -0.7182 0.0312 3563TIP3 H175794 3.731 9.507 8.827 0.0719 0.0569 0.4224 3563TIP3 H275795 3.745 9.646 8.770 -1.7785 0.2487 0.3768 3564TIP3 OH275796 10.946 5.170 10.671 -0.2017 0.4066 -0.4939 3564TIP3 H175797 10.954 5.251 10.720 -0.4657 0.0652 0.1284 3564TIP3 H275798 10.885 5.190 10.600 -2.4400 0.0638 1.2231 3565TIP3 OH275799 4.899 2.351 14.210 -0.2876 -0.4507 -0.3821 3565TIP3 H175800 4.961 2.339 14.138 0.0015 0.5442 -0.3184 3565TIP3 H275801 4.841 2.421 14.180 -0.4301 -0.3285 0.1649 3566TIP3 OH275802 8.722 5.362 12.339 0.3717 -0.0316 -0.3724 3566TIP3 H175803 8.710 5.339 12.431 1.4663 2.2949 0.4067 3566TIP3 H275804 8.643 5.329 12.296 0.3303 -2.1367 1.1672 3567TIP3 OH275805 1.517 7.194 11.884 -0.0591 -0.0779 0.2947 3567TIP3 H175806 1.482 7.279 11.909 0.0090 0.1046 -0.2239 3567TIP3 H275807 1.446 7.132 11.902 -0.9546 0.3744 -1.4461 3568TIP3 OH275808 4.907 1.852 12.295 1.0539 0.3794 0.1351 3568TIP3 H175809 4.878 1.848 12.204 0.7203 1.5184 0.1718 3568TIP3 H275810 4.997 1.885 12.290 0.9730 0.6179 0.2181 3569TIP3 OH275811 11.743 8.096 9.681 -0.3661 0.2408 0.3956 3569TIP3 H175812 11.654 8.089 9.717 -1.1719 3.2604 -0.6988 3569TIP3 H275813 11.796 8.125 9.754 -0.5586 -0.2734 0.7431 3570TIP3 OH275814 3.277 11.046 3.223 0.9369 -0.0008 0.4837 3570TIP3 H175815 3.258 11.047 3.129 -3.4108 1.2707 1.1746 3570TIP3 H275816 3.317 11.131 3.240 1.0671 0.0628 -0.0990 3571TIP3 OH275817 1.119 10.982 0.218 -0.6264 -0.3834 -0.0590 3571TIP3 H175818 1.149 11.059 0.266 -0.9733 0.6247 -1.3985 3571TIP3 H275819 1.035 10.960 0.258 0.2662 -1.2039 1.5047 3572TIP3 OH275820 5.588 11.726 11.064 0.4806 -0.0067 0.3492 3572TIP3 H175821 5.566 11.768 11.147 1.4100 0.4994 0.3513 3572TIP3 H275822 5.509 11.677 11.040 0.2159 -0.2025 1.5541 3573TIP3 OH275823 1.165 3.864 10.832 0.4638 -0.4208 0.0884 3573TIP3 H175824 1.135 3.891 10.919 1.9063 -1.3397 0.9043 3573TIP3 H275825 1.132 3.775 10.821 1.9996 -1.0831 0.5931 3574TIP3 OH275826 6.286 5.901 3.114 -0.4384 0.2840 -0.3988 3574TIP3 H175827 6.224 5.867 3.050 -0.0761 -2.9057 0.7338 3574TIP3 H275828 6.232 5.931 3.187 -0.7288 0.9756 -0.8864 3575TIP3 OH275829 10.936 7.193 2.653 -0.2330 0.8376 0.2654 3575TIP3 H175830 10.973 7.199 2.565 -0.5489 0.2403 0.0882 3575TIP3 H275831 10.936 7.284 2.685 1.7938 0.7995 0.4714 3576TIP3 OH275832 5.759 1.683 0.655 -0.0356 0.7212 0.2460 3576TIP3 H175833 5.798 1.617 0.598 0.0326 2.3891 -1.7452 3576TIP3 H275834 5.824 1.754 0.658 -0.4957 1.1116 1.5562 3577TIP3 OH275835 1.335 6.594 4.989 -0.1456 0.3470 0.2008 3577TIP3 H175836 1.414 6.552 4.954 -0.3907 0.8219 -0.9522 3577TIP3 H275837 1.295 6.526 5.043 0.6932 -0.1257 0.2511 3578TIP3 OH275838 5.450 8.347 4.174 0.1588 -0.2096 -0.2717 3578TIP3 H175839 5.408 8.313 4.095 -0.6043 0.3052 -0.0967 3578TIP3 H275840 5.543 8.353 4.151 -0.2142 1.1603 -1.6019 3579TIP3 OH275841 7.183 7.796 2.030 -0.3962 0.0479 -0.8582 3579TIP3 H175842 7.180 7.882 2.072 0.0020 -0.5632 0.4595 3579TIP3 H275843 7.201 7.735 2.101 2.4883 -0.8302 -2.1987 3580TIP3 OH275844 10.666 9.753 2.958 0.6920 -0.3842 0.2045 3580TIP3 H175845 10.602 9.815 2.922 -0.9201 -2.0108 0.1188 3580TIP3 H275846 10.750 9.795 2.942 -0.2219 1.0288 -1.3589 3581TIP3 OH275847 1.974 3.259 12.153 -0.2779 0.0420 -0.4502 3581TIP3 H175848 1.998 3.172 12.187 0.6261 1.1321 1.9120 3581TIP3 H275849 2.049 3.287 12.102 0.7520 0.6262 1.2971 3582TIP3 OH275850 3.269 11.270 1.309 -0.3271 -0.0270 -0.4666 3582TIP3 H175851 3.231 11.251 1.224 0.4113 0.5608 -0.9401 3582TIP3 H275852 3.274 11.366 1.313 -0.1908 -0.0517 0.1614 3583TIP3 OH275853 5.269 3.810 2.591 0.4380 -0.3172 0.4122 3583TIP3 H175854 5.230 3.727 2.617 0.7398 -0.2904 0.9731 3583TIP3 H275855 5.245 3.871 2.661 -2.7057 1.0057 -1.5808 3584TIP3 OH275856 7.419 5.984 1.908 -0.2406 0.5031 -0.3879 3584TIP3 H175857 7.499 6.035 1.897 -0.1889 -0.1570 -5.2797 3584TIP3 H275858 7.439 5.899 1.869 -3.0055 -0.0360 -0.8247 3585TIP3 OH275859 5.559 8.623 13.683 0.2852 0.4175 0.5103 3585TIP3 H175860 5.583 8.531 13.685 0.1474 0.3989 1.9801 3585TIP3 H275861 5.560 8.651 13.774 0.1364 1.8294 0.1121 3586TIP3 OH275862 4.565 10.034 1.506 -0.1877 -0.0602 -0.5205 3586TIP3 H175863 4.518 10.042 1.423 -2.2651 0.9852 0.6746 3586TIP3 H275864 4.576 9.940 1.519 1.4799 -0.2363 -2.6027 3587TIP3 OH275865 7.778 4.985 10.823 -0.1013 0.1243 -0.0027 3587TIP3 H175866 7.862 5.024 10.848 1.3831 -2.6019 -0.3084 3587TIP3 H275867 7.796 4.891 10.820 -3.1746 -0.5398 -0.2172 3588TIP3 OH275868 9.276 8.214 9.268 -0.1793 0.7294 -0.2263 3588TIP3 H175869 9.271 8.213 9.364 2.9067 1.2031 0.0628 3588TIP3 H275870 9.272 8.122 9.243 -1.1177 0.6070 0.3146 3589TIP3 OH275871 2.178 12.069 11.404 0.4894 0.0230 -0.0161 3589TIP3 H175872 2.163 11.975 11.419 -1.4400 0.1545 -0.8073 3589TIP3 H275873 2.141 12.085 11.317 -0.1943 1.7090 0.5475 3590TIP3 OH275874 11.838 9.318 11.275 0.2928 0.4006 -0.2584 3590TIP3 H175875 11.802 9.236 11.307 1.8458 0.1544 0.9892 3590TIP3 H275876 11.871 9.297 11.187 -0.3478 0.0089 -0.4117 3591TIP3 OH275877 4.590 3.330 11.397 0.4241 -0.0054 -0.1778 3591TIP3 H175878 4.546 3.278 11.330 0.5324 -0.5796 0.1839 3591TIP3 H275879 4.537 3.315 11.476 0.2365 0.7465 -0.1585 3592TIP3 OH275880 3.204 7.794 13.391 -0.0791 0.1340 0.5398 3592TIP3 H175881 3.229 7.717 13.342 0.5389 -0.4076 1.6678 3592TIP3 H275882 3.270 7.860 13.369 -1.0101 0.6219 -0.9844 3593TIP3 OH275883 9.294 11.698 1.286 0.7164 -0.0788 -0.4459 3593TIP3 H175884 9.305 11.603 1.290 0.0629 -0.1282 0.6294 3593TIP3 H275885 9.213 11.714 1.334 0.5877 0.9875 -1.0059 3594TIP3 OH275886 8.107 2.820 0.622 0.0256 0.1205 -0.0185 3594TIP3 H175887 8.099 2.808 0.527 0.3405 -0.4260 0.0195 3594TIP3 H275888 8.032 2.875 0.646 0.2201 0.6823 -0.6557 3595TIP3 OH275889 0.559 6.746 1.213 0.5670 0.3067 -0.2078 3595TIP3 H175890 0.486 6.808 1.217 0.7507 0.5568 -0.6580 3595TIP3 H275891 0.567 6.711 1.302 0.1193 0.5318 -0.0792 3596TIP3 OH275892 5.925 9.694 1.674 -0.5398 0.0476 0.0675 3596TIP3 H175893 5.894 9.666 1.760 -0.1595 -0.1452 0.1442 3596TIP3 H275894 5.857 9.665 1.614 -0.6873 -0.0421 0.2744 3597TIP3 OH275895 1.561 6.514 11.154 -0.8550 0.3142 0.5145 3597TIP3 H175896 1.469 6.489 11.142 -0.5008 -2.0356 2.0138 3597TIP3 H275897 1.611 6.444 11.112 0.3308 2.3021 -1.5809 3598TIP3 OH275898 0.485 3.631 2.877 -0.2819 0.1835 -0.4504 3598TIP3 H175899 0.409 3.617 2.821 0.7887 0.8663 -2.1385 3598TIP3 H275900 0.513 3.543 2.901 -0.8982 -0.1168 -0.7981 3599TIP3 OH275901 10.367 5.478 5.555 0.6659 -0.1814 -0.5444 3599TIP3 H175902 10.305 5.549 5.535 -0.1534 -0.8472 -0.4369 3599TIP3 H275903 10.325 5.400 5.519 0.4311 -0.9877 1.3660 3600TIP3 OH275904 8.912 3.200 12.731 -0.1708 -0.0751 -0.0676 3600TIP3 H175905 8.863 3.118 12.738 -0.3394 -0.0418 -0.7439 3600TIP3 H275906 8.992 3.185 12.781 -0.6545 -0.2946 0.6644 3601TIP3 OH275907 2.377 0.950 11.103 -0.3805 -0.4502 0.2307 3601TIP3 H175908 2.444 1.009 11.068 1.0402 -1.5485 1.0122 3601TIP3 H275909 2.294 0.989 11.075 0.4736 2.0155 0.8744 3602TIP3 OH275910 10.048 2.307 13.568 1.1397 0.1638 -0.2823 3602TIP3 H175911 10.130 2.299 13.519 1.2956 -1.5402 0.2158 3602TIP3 H275912 10.062 2.256 13.647 0.3813 1.7095 0.9049 3603TIP3 OH275913 6.230 11.717 9.050 0.0740 0.7574 -0.0214 3603TIP3 H175914 6.236 11.623 9.032 -1.4107 0.4786 0.7557 3603TIP3 H275915 6.205 11.756 8.966 -0.9226 0.2312 0.0108 3604TIP3 OH275916 7.350 8.411 11.075 0.4859 -0.4480 -0.0944 3604TIP3 H175917 7.381 8.354 11.004 2.6832 -1.5522 1.6148 3604TIP3 H275918 7.430 8.447 11.114 -0.6206 0.1105 1.8100 3605TIP3 OH275919 5.068 5.822 10.338 -0.0369 0.1657 -0.3238 3605TIP3 H175920 5.044 5.903 10.384 2.4038 0.0636 1.2869 3605TIP3 H275921 4.986 5.773 10.331 -0.9433 1.2617 1.7955 3606TIP3 OH275922 3.588 9.899 1.386 -0.0487 0.1817 0.2926 3606TIP3 H175923 3.631 9.872 1.467 0.5868 2.7546 0.9103 3606TIP3 H275924 3.495 9.900 1.408 0.1375 1.2043 1.1752 3607TIP3 OH275925 3.842 8.187 2.356 -0.1466 0.0726 -0.1690 3607TIP3 H175926 3.843 8.125 2.428 0.8837 0.6332 0.3165 3607TIP3 H275927 3.859 8.134 2.278 1.2838 -0.1917 0.3029 3608TIP3 OH275928 7.971 0.088 10.681 0.0195 -0.2662 0.2965 3608TIP3 H175929 7.898 0.052 10.632 -0.3246 -1.6233 1.7248 3608TIP3 H275930 7.930 0.142 10.749 0.3776 -0.1333 0.4093 3609TIP3 OH275931 8.919 2.237 12.605 -0.1583 0.5392 -0.4858 3609TIP3 H175932 9.012 2.213 12.607 0.1542 1.5621 -1.6606 3609TIP3 H275933 8.895 2.233 12.513 -1.3003 0.2699 -0.1854 3610TIP3 OH275934 4.561 8.179 13.967 -0.9054 0.1043 -0.7298 3610TIP3 H175935 4.527 8.090 13.980 0.9643 -0.7631 -1.3825 3610TIP3 H275936 4.586 8.208 14.054 -1.3700 -0.0783 -0.5351 3611TIP3 OH275937 2.448 11.916 0.811 0.0751 0.7262 -0.1300 3611TIP3 H175938 2.420 11.958 0.893 0.4895 -1.6950 1.3673 3611TIP3 H275939 2.379 11.937 0.749 -2.0075 -0.0269 1.7854 3612TIP3 OH275940 9.525 2.949 13.500 0.5484 0.2142 0.4396 3612TIP3 H175941 9.492 2.912 13.583 1.0968 -0.2984 0.4317 3612TIP3 H275942 9.522 3.044 13.514 0.0140 0.1541 0.8024 3613TIP3 OH275943 10.905 2.479 13.123 0.0747 -0.2591 0.3130 3613TIP3 H175944 10.910 2.473 13.028 0.8766 2.7539 0.0405 3613TIP3 H275945 10.834 2.420 13.148 -0.3387 -0.9024 -2.1736 3614TIP3 OH275946 10.616 3.942 2.765 0.5015 0.5044 0.2193 3614TIP3 H175947 10.564 3.869 2.732 0.1785 0.6741 0.3542 3614TIP3 H275948 10.579 4.019 2.722 1.3092 0.5113 -0.4885 3615TIP3 OH275949 5.328 5.277 2.869 -0.1086 -0.2463 0.2763 3615TIP3 H175950 5.412 5.258 2.828 0.4583 -0.9574 1.7163 3615TIP3 H275951 5.324 5.372 2.873 1.4078 -0.2111 1.7101 3616TIP3 OH275952 0.202 1.820 0.376 -0.2529 0.3511 0.1303 3616TIP3 H175953 0.227 1.842 0.466 0.2901 -0.9792 0.3314 3616TIP3 H275954 0.263 1.868 0.321 -0.2391 0.7445 0.4858 3617TIP3 OH275955 8.198 8.088 12.200 0.3054 -0.5889 -0.4434 3617TIP3 H175956 8.125 8.043 12.157 -1.1054 1.5189 -0.3859 3617TIP3 H275957 8.175 8.089 12.293 0.4328 0.0173 -0.4139 3618TIP3 OH275958 11.610 3.051 12.849 -0.1533 0.1299 0.3323 3618TIP3 H175959 11.624 3.097 12.766 0.0102 1.1412 0.8955 3618TIP3 H275960 11.697 3.046 12.889 -0.3654 0.5265 0.8679 3619TIP3 OH275961 6.952 10.297 1.508 0.0003 0.1358 -0.4941 3619TIP3 H175962 7.029 10.324 1.559 -0.7450 2.7603 -0.5737 3619TIP3 H275963 6.906 10.235 1.564 0.9762 0.3349 0.5654 3620TIP3 OH275964 0.734 9.391 11.262 0.4453 0.2227 0.3897 3620TIP3 H175965 0.745 9.405 11.356 1.0274 -0.1138 0.3728 3620TIP3 H275966 0.802 9.328 11.238 -0.9766 -1.2567 0.1186 3621TIP3 OH275967 4.507 11.468 10.318 0.0414 -0.6299 -0.1441 3621TIP3 H175968 4.442 11.463 10.389 1.1252 0.3417 0.9621 3621TIP3 H275969 4.504 11.381 10.277 -0.4109 -1.3282 1.2877 3622TIP3 OH275970 8.409 12.103 4.948 0.2884 -0.0891 -0.1676 3622TIP3 H175971 8.422 12.013 4.919 0.7021 -0.5367 1.3043 3622TIP3 H275972 8.422 12.099 5.043 -1.5925 1.1641 0.1892 3623TIP3 OH275973 9.898 0.423 3.727 0.4506 0.2781 0.0693 3623TIP3 H175974 9.819 0.414 3.780 0.5704 -0.3199 0.1463 3623TIP3 H275975 9.866 0.441 3.639 0.2397 2.8504 0.5717 3624TIP3 OH275976 10.584 5.594 13.253 0.3201 0.6551 -0.3641 3624TIP3 H175977 10.560 5.502 13.248 0.3292 0.6760 -0.8110 3624TIP3 H275978 10.502 5.641 13.235 0.2674 0.7418 0.0681 3625TIP3 OH275979 0.691 0.423 14.043 0.1961 0.0977 0.5905 3625TIP3 H175980 0.732 0.495 14.092 -0.9674 0.3309 1.2476 3625TIP3 H275981 0.680 0.457 13.955 2.3845 -0.3492 0.0874 3626TIP3 OH275982 0.284 8.339 5.277 -0.1279 -0.0944 -0.3104 3626TIP3 H175983 0.338 8.417 5.287 -0.2782 0.3367 -2.4115 3626TIP3 H275984 0.194 8.370 5.284 -0.1745 -0.3441 0.3009 3627TIP3 OH275985 4.158 9.417 1.114 0.2480 -0.3126 0.1095 3627TIP3 H175986 4.074 9.430 1.159 -1.4054 0.8746 -3.0275 3627TIP3 H275987 4.181 9.326 1.134 -0.9055 -0.1807 2.3719 3628TIP3 OH275988 5.623 12.040 4.401 -0.1692 -0.1490 -0.3252 3628TIP3 H175989 5.602 11.990 4.480 0.4478 1.0598 0.6497 3628TIP3 H275990 5.642 12.128 4.434 -2.0348 0.9766 -2.0277 3629TIP3 OH275991 3.618 5.223 11.217 0.0166 0.1926 -0.4723 3629TIP3 H175992 3.525 5.204 11.233 -0.3775 1.7669 -0.7063 3629TIP3 H275993 3.660 5.213 11.302 -0.2968 -0.8295 -0.4228 3630TIP3 OH275994 8.016 3.281 13.642 -0.8592 0.1187 -0.3760 3630TIP3 H175995 8.081 3.324 13.587 -0.3675 1.2181 1.0027 3630TIP3 H275996 7.932 3.305 13.602 -0.4753 -1.3261 -2.1715 3631TIP3 OH275997 2.108 12.110 3.995 -0.1310 0.5205 -0.2408 3631TIP3 H175998 2.121 12.019 3.969 1.1658 0.7367 -0.4196 3631TIP3 H275999 2.099 12.158 3.912 0.8495 0.7705 -0.2181 3632TIP3 OH276000 3.346 1.754 3.401 0.1724 0.0594 -0.0427 3632TIP3 H176001 3.337 1.735 3.495 0.9555 -0.1054 0.0110 3632TIP3 H276002 3.266 1.799 3.378 0.1622 0.5042 0.8149 3633TIP3 OH276003 2.029 10.816 5.851 -0.8491 0.3608 -0.1414 3633TIP3 H176004 2.053 10.790 5.763 0.5034 -0.8282 0.5397 3633TIP3 H276005 2.096 10.778 5.907 -2.1013 0.4242 1.4926 3634TIP3 OH276006 4.191 6.501 8.840 -0.0321 -0.1006 -0.1676 3634TIP3 H176007 4.281 6.529 8.858 0.2492 -1.3287 0.4027 3634TIP3 H276008 4.170 6.440 8.911 0.0563 -2.7676 -2.2589 3635TIP3 OH276009 8.853 1.183 1.593 0.2649 -0.4099 0.9473 3635TIP3 H176010 8.786 1.126 1.632 -0.4510 1.6801 3.0089 3635TIP3 H276011 8.932 1.129 1.593 -0.8538 -2.1536 0.6420 3636TIP3 OH276012 4.739 9.722 10.328 0.2312 0.1363 -0.2245 3636TIP3 H176013 4.817 9.675 10.358 0.7923 2.2056 1.8858 3636TIP3 H276014 4.666 9.670 10.361 0.8336 0.6716 2.1682 3637TIP3 OH276015 11.468 9.443 13.621 -0.0019 -0.4308 -0.1642 3637TIP3 H176016 11.560 9.449 13.596 0.6884 -2.2177 1.7224 3637TIP3 H276017 11.449 9.525 13.665 1.3704 -0.9124 1.3995 3638TIP3 OH276018 1.379 11.722 11.692 0.0646 0.5454 0.2888 3638TIP3 H176019 1.335 11.806 11.677 -0.9811 -0.1565 -0.7215 3638TIP3 H276020 1.413 11.697 11.606 0.2078 -0.1519 0.5438 3639TIP3 OH276021 6.114 5.585 1.999 0.0565 -0.0771 -0.0137 3639TIP3 H176022 6.049 5.655 1.990 0.1988 0.3500 1.8513 3639TIP3 H276023 6.067 5.514 2.042 0.6347 -0.0352 0.7020 3640TIP3 OH276024 11.283 8.132 4.671 -0.1784 -0.4721 -0.0286 3640TIP3 H176025 11.282 8.082 4.589 -1.5382 -1.6799 0.6658 3640TIP3 H276026 11.297 8.222 4.644 -1.5291 -0.7060 -1.7137 3641TIP3 OH276027 11.438 11.830 11.100 -0.8922 -0.4645 -0.2338 3641TIP3 H176028 11.531 11.813 11.085 -0.2871 1.5899 0.8940 3641TIP3 H276029 11.408 11.870 11.018 -0.3130 0.5157 0.0128 3642TIP3 OH276030 4.574 5.411 2.106 0.1145 -0.7200 0.2314 3642TIP3 H176031 4.658 5.422 2.150 0.3393 -3.3590 0.6154 3642TIP3 H276032 4.526 5.348 2.160 -1.8934 0.2502 -0.3178 3643TIP3 OH276033 3.608 7.466 12.632 0.4930 -0.1837 0.2280 3643TIP3 H176034 3.606 7.516 12.713 -2.1496 0.0043 0.1236 3643TIP3 H276035 3.665 7.391 12.651 -0.4486 -0.4092 2.4470 3644TIP3 OH276036 10.746 2.933 5.016 -0.2418 0.1883 0.3647 3644TIP3 H176037 10.804 2.999 4.980 -2.2634 1.8810 0.0049 3644TIP3 H276038 10.668 2.936 4.961 -0.3277 -2.7666 0.1435 3645TIP3 OH276039 3.750 6.087 11.793 0.0876 0.5324 -0.4175 3645TIP3 H176040 3.794 6.020 11.844 -1.3469 -1.0385 -1.1517 3645TIP3 H276041 3.778 6.170 11.833 -0.5886 -0.5773 2.6217 3646TIP3 OH276042 8.056 9.143 10.143 0.2815 0.5664 -0.0423 3646TIP3 H176043 8.102 9.181 10.218 -1.2649 3.4263 -0.4065 3646TIP3 H276044 7.978 9.103 10.180 0.9416 -0.5764 0.1406 3647TIP3 OH276045 10.225 4.017 12.335 0.0015 -0.0502 -0.2366 3647TIP3 H176046 10.234 4.112 12.340 0.4793 -0.0365 -1.0619 3647TIP3 H276047 10.271 3.984 12.412 0.0401 0.3835 -0.0742 3648TIP3 OH276048 0.775 0.619 2.702 0.2631 0.3199 0.3651 3648TIP3 H176049 0.787 0.524 2.700 -0.5791 0.2108 -0.0352 3648TIP3 H276050 0.858 0.654 2.671 0.3609 -0.3175 -0.1236 3649TIP3 OH276051 0.706 9.174 4.122 0.4955 0.0954 0.5621 3649TIP3 H176052 0.729 9.081 4.123 -0.1128 -0.0840 -0.4407 3649TIP3 H276053 0.774 9.215 4.069 1.6072 0.4885 2.2311 3650TIP3 OH276054 2.320 1.775 1.935 -0.0079 0.1076 0.5179 3650TIP3 H176055 2.254 1.824 1.886 0.0328 -0.6356 -0.3003 3650TIP3 H276056 2.282 1.688 1.946 1.4571 -0.8239 -1.3551 3651TIP3 OH276057 2.620 1.862 3.928 0.2838 -0.0617 -0.1329 3651TIP3 H176058 2.670 1.781 3.927 2.0458 0.9458 1.4141 3651TIP3 H276059 2.649 1.909 3.849 -1.2218 -1.1320 -1.3952 3652TIP3 OH276060 5.853 9.293 13.039 -0.0082 -1.1774 0.2870 3652TIP3 H176061 5.810 9.337 13.113 -2.1804 -0.7207 -1.1312 3652TIP3 H276062 5.899 9.364 12.993 -0.4374 -1.0407 0.0548 3653TIP3 OH276063 10.088 9.624 12.893 -0.2764 -0.1119 -0.0933 3653TIP3 H176064 10.129 9.676 12.963 1.2421 -0.4789 -0.6601 3653TIP3 H276065 10.097 9.679 12.815 -0.7101 -0.2864 -0.2644 3654TIP3 OH276066 7.848 8.420 10.059 -0.3649 0.0777 -0.3202 3654TIP3 H176067 7.760 8.399 10.028 -0.6900 0.5911 0.2456 3654TIP3 H276068 7.889 8.335 10.075 0.2793 -0.3074 -3.3442 3655TIP3 OH276069 4.897 10.733 1.559 0.5107 0.3140 0.2252 3655TIP3 H176070 4.854 10.652 1.584 1.4338 -0.5366 -0.8428 3655TIP3 H276071 4.948 10.759 1.636 -2.7406 2.0130 1.9909 3656TIP3 OH276072 10.978 11.166 0.245 0.1744 -0.3873 0.2595 3656TIP3 H176073 11.008 11.155 0.154 1.4018 -2.6316 0.8559 3656TIP3 H276074 11.016 11.249 0.272 1.1010 -0.4284 -0.8162 3657TIP3 OH276075 8.245 3.917 9.210 -0.2916 0.4671 -0.1876 3657TIP3 H176076 8.256 3.826 9.237 -0.7627 0.9475 1.7968 3657TIP3 H276077 8.150 3.932 9.214 -0.1618 1.2429 0.2653 3658TIP3 OH276078 4.427 9.480 11.279 0.3660 0.0685 -0.5308 3658TIP3 H176079 4.473 9.420 11.221 -1.0540 -0.2916 -1.3410 3658TIP3 H276080 4.490 9.499 11.349 1.8420 -0.1234 -1.7442 3659TIP3 OH276081 3.829 9.963 10.919 0.0334 0.4149 -0.4216 3659TIP3 H176082 3.875 10.037 10.959 -0.2630 -0.1802 1.0937 3659TIP3 H276083 3.888 9.888 10.930 -0.6114 -0.0270 0.0851 3660TIP3 OH276084 5.637 11.116 10.716 -0.6737 0.0642 -0.1633 3660TIP3 H176085 5.544 11.113 10.739 -1.0948 -1.5688 -1.8067 3660TIP3 H276086 5.658 11.026 10.691 1.3156 0.4446 -0.0274 3661TIP3 OH276087 0.673 4.619 11.495 -0.3101 -0.1388 -0.3599 3661TIP3 H176088 0.728 4.570 11.433 0.4533 0.9694 -0.5890 3661TIP3 H276089 0.587 4.622 11.453 0.4296 1.4458 -1.9063 3662TIP3 OH276090 1.615 4.601 10.519 -0.5356 0.4249 -0.3782 3662TIP3 H176091 1.571 4.660 10.579 -1.1733 0.0632 -0.4792 3662TIP3 H276092 1.555 4.527 10.509 -0.0082 0.0261 -0.6971 3663TIP3 OH276093 8.364 5.817 11.318 0.3599 0.0878 0.1532 3663TIP3 H176094 8.380 5.911 11.311 3.1582 -0.1527 1.9487 3663TIP3 H276095 8.444 5.777 11.285 -1.2365 -1.7888 -1.7270 3664TIP3 OH276096 12.192 8.295 3.654 0.2939 0.1390 -0.2348 3664TIP3 H176097 12.232 8.253 3.730 -1.5946 -0.6449 0.3787 3664TIP3 H276098 12.256 8.361 3.626 1.1595 0.2281 1.8356 3665TIP3 OH276099 1.565 11.586 0.772 -0.1622 -0.1269 -0.0925 3665TIP3 H176100 1.524 11.536 0.842 0.7605 0.2918 0.7751 3665TIP3 H276101 1.515 11.667 0.767 0.4897 0.3642 0.9348 3666TIP3 OH276102 10.009 11.841 2.125 -0.7629 -0.3284 -0.0131 3666TIP3 H176103 10.083 11.818 2.069 -0.9015 -0.5480 -0.1091 3666TIP3 H276104 9.971 11.918 2.084 0.0437 0.4249 0.6222 3667TIP3 OH276105 4.812 8.278 10.358 -0.4419 -0.6171 0.0948 3667TIP3 H176106 4.906 8.272 10.377 -0.6885 0.7202 1.9806 3667TIP3 H276107 4.803 8.361 10.310 -0.9053 0.4872 2.0042 3668TIP3 OH276108 0.788 6.944 9.035 -0.3286 0.0981 0.0167 3668TIP3 H176109 0.820 6.861 9.000 1.4829 0.5642 0.4351 3668TIP3 H276110 0.807 6.938 9.129 0.4956 1.2546 -0.0610 3669TIP3 OH276111 1.255 0.118 0.552 0.0452 -0.2341 0.1991 3669TIP3 H176112 1.202 0.143 0.476 -1.8649 -0.7282 1.2983 3669TIP3 H276113 1.224 0.031 0.576 1.4855 -0.6062 0.8098 3670TIP3 OH276114 7.066 2.518 3.278 -0.2655 0.1952 -0.0239 3670TIP3 H176115 7.149 2.496 3.234 -0.3383 -0.6275 0.2483 3670TIP3 H276116 6.999 2.475 3.225 -0.6677 1.8730 -0.9740 3671TIP3 OH276117 7.034 3.340 11.764 -0.0810 0.2035 -0.4228 3671TIP3 H176118 7.017 3.353 11.857 0.2252 -1.2773 -0.1291 3671TIP3 H276119 7.041 3.245 11.754 -0.7490 0.2987 -2.0795 3672TIP3 OH276120 11.780 3.946 0.996 0.1695 -0.6470 0.1084 3672TIP3 H176121 11.759 4.004 1.069 0.2189 -0.9230 0.3448 3672TIP3 H276122 11.735 3.864 1.017 -0.8256 -0.3426 -0.7778 3673TIP3 OH276123 8.416 7.562 13.229 0.1152 0.1778 0.2984 3673TIP3 H176124 8.337 7.513 13.205 -0.2304 0.4700 0.8109 3673TIP3 H276125 8.465 7.570 13.148 -1.2189 1.5065 -0.4305 3674TIP3 OH276126 10.119 5.784 8.659 -0.3796 -0.3009 -0.4482 3674TIP3 H176127 10.145 5.694 8.639 2.8650 0.6678 -1.2353 3674TIP3 H276128 10.042 5.800 8.604 -0.4771 -2.2951 -0.9642 3675TIP3 OH276129 7.793 5.161 11.532 0.9164 -0.1401 -0.1163 3675TIP3 H176130 7.859 5.096 11.507 0.0311 -1.0737 -0.0618 3675TIP3 H276131 7.738 5.117 11.597 0.6031 0.8387 0.3128 3676TIP3 OH276132 4.481 2.736 4.585 -0.1132 0.3445 -0.2999 3676TIP3 H176133 4.562 2.693 4.610 -0.0357 -0.6858 -2.1799 3676TIP3 H276134 4.421 2.717 4.658 1.1660 0.7619 0.9050 3677TIP3 OH276135 4.721 2.253 1.803 -0.1619 -0.5133 0.1060 3677TIP3 H176136 4.761 2.226 1.720 0.3607 -2.5285 0.9451 3677TIP3 H276137 4.665 2.327 1.780 2.2130 0.9113 -1.5226 3678TIP3 OH276138 4.597 10.107 4.382 0.1538 -0.5224 -0.1128 3678TIP3 H176139 4.549 10.172 4.433 -0.4816 -0.1300 -1.1806 3678TIP3 H276140 4.659 10.157 4.331 -0.3278 -0.7351 -0.9323 3679TIP3 OH276141 11.520 0.252 12.791 -0.6703 0.8049 -0.7021 3679TIP3 H176142 11.610 0.284 12.800 -1.1847 1.9111 0.8085 3679TIP3 H276143 11.492 0.233 12.880 -1.5390 -0.7363 -1.2614 3680TIP3 OH276144 3.047 4.630 11.579 0.2099 -0.0111 -0.1522 3680TIP3 H176145 3.122 4.654 11.524 0.3907 0.5045 0.3184 3680TIP3 H276146 2.974 4.679 11.541 0.5042 1.0187 0.5773 3681TIP3 OH276147 0.529 11.505 12.502 0.2039 0.3694 0.2701 3681TIP3 H176148 0.577 11.564 12.559 -0.5496 0.1333 1.1858 3681TIP3 H276149 0.438 11.536 12.507 0.1427 0.4167 -0.9052 3682TIP3 OH276150 0.520 2.314 0.181 -0.8131 -0.0351 -0.1669 3682TIP3 H176151 0.485 2.297 0.268 -1.0105 -0.3951 -0.3131 3682TIP3 H276152 0.613 2.291 0.187 -0.8934 -0.3534 -0.1321 3683TIP3 OH276153 8.614 3.150 9.404 0.3454 0.1866 0.2549 3683TIP3 H176154 8.642 3.242 9.400 0.4868 0.0956 -1.6866 3683TIP3 H276155 8.522 3.153 9.376 0.8220 -0.4154 -1.4792 3684TIP3 OH276156 6.809 0.665 1.066 -0.0675 0.6363 -0.4058 3684TIP3 H176157 6.844 0.613 1.138 -1.8456 -1.8208 -1.1918 3684TIP3 H276158 6.767 0.740 1.109 1.2018 0.6675 0.8732 3685TIP3 OH276159 3.803 3.865 11.256 0.2443 -0.1996 -0.4051 3685TIP3 H176160 3.724 3.896 11.300 -0.9370 -1.5984 -1.4498 3685TIP3 H276161 3.773 3.841 11.168 2.0029 -0.0136 -1.0828 3686TIP3 OH276162 2.915 7.344 13.803 0.2590 -0.2389 0.6362 3686TIP3 H176163 2.921 7.333 13.898 3.1459 -2.1670 0.3627 3686TIP3 H276164 2.909 7.254 13.769 0.2509 0.3560 -1.0311 3687TIP3 OH276165 5.271 3.790 9.794 -0.6866 -0.4187 -0.0609 3687TIP3 H176166 5.336 3.721 9.776 0.7808 1.3515 -2.0652 3687TIP3 H276167 5.215 3.791 9.717 -0.3770 0.9219 -0.2888 3688TIP3 OH276168 7.857 3.097 10.531 -0.6661 -0.0784 0.7644 3688TIP3 H176169 7.883 3.034 10.599 -2.0668 0.2740 1.6621 3688TIP3 H276170 7.800 3.047 10.473 0.3970 -0.3333 -0.1117 3689TIP3 OH276171 10.162 5.607 1.588 -0.0572 0.5432 -0.4830 3689TIP3 H176172 10.112 5.615 1.507 -0.3377 -1.8932 -0.6168 3689TIP3 H276173 10.181 5.513 1.595 0.9659 0.8636 1.6773 3690TIP3 OH276174 3.043 0.540 4.338 0.3724 0.3473 0.0899 3690TIP3 H176175 3.121 0.497 4.304 -0.5804 -1.0352 -0.4506 3690TIP3 H276176 2.970 0.486 4.307 -0.7225 0.7399 1.8266 3691TIP3 OH276177 9.333 12.067 12.906 -0.1102 0.1909 -1.2466 3691TIP3 H176178 9.388 11.998 12.868 -0.5391 -0.8850 -0.0099 3691TIP3 H276179 9.314 12.036 12.994 0.6830 2.4942 -0.1960 3692TIP3 OH276180 4.815 4.541 3.297 0.2796 -0.8808 0.0585 3692TIP3 H176181 4.741 4.585 3.254 0.8142 0.4041 0.4187 3692TIP3 H276182 4.893 4.577 3.255 0.7229 -2.9505 -0.9981 3693TIP3 OH276183 0.231 8.585 12.041 -0.4680 -0.0566 -0.0178 3693TIP3 H176184 0.195 8.669 12.014 -0.6905 -0.4342 -0.9495 3693TIP3 H276185 0.325 8.602 12.050 -0.8689 1.1349 3.2199 3694TIP3 OH276186 0.392 10.762 12.679 -0.2562 -0.2163 0.2111 3694TIP3 H176187 0.373 10.668 12.671 0.5685 -0.4027 0.4257 3694TIP3 H276188 0.342 10.802 12.608 0.9507 -1.0429 -1.1513 3695TIP3 OH276189 5.111 0.347 13.247 0.2609 -0.2115 0.2569 3695TIP3 H176190 5.096 0.299 13.329 -0.8803 -0.5787 -0.1369 3695TIP3 H276191 5.044 0.415 13.247 -0.8281 -1.2216 -1.0948 3696TIP3 OH276192 2.380 5.439 12.016 0.2008 0.1419 -0.1601 3696TIP3 H176193 2.421 5.509 11.966 1.4153 -0.3902 0.0512 3696TIP3 H276194 2.392 5.464 12.107 -2.1945 1.2133 -0.0888 3697TIP3 OH276195 2.244 9.335 2.569 -0.1603 0.0782 -0.5185 3697TIP3 H176196 2.249 9.240 2.575 1.3671 0.1129 -0.6563 3697TIP3 H276197 2.228 9.363 2.659 -1.4256 -0.3262 -0.6039 3698TIP3 OH276198 3.173 4.903 11.384 0.3792 0.1023 -0.3137 3698TIP3 H176199 3.112 4.956 11.333 0.3040 0.3002 -0.0221 3698TIP3 H276200 3.258 4.945 11.372 0.2783 0.4475 0.1202 3699TIP3 OH276201 6.727 9.121 13.881 -0.4857 0.5203 0.8763 3699TIP3 H176202 6.734 9.209 13.843 -2.5151 0.6877 0.8178 3699TIP3 H276203 6.693 9.067 13.810 2.3547 -0.7871 0.3481 3700TIP3 OH276204 5.232 3.149 13.708 -0.1077 0.6099 0.4318 3700TIP3 H176205 5.143 3.116 13.697 0.2643 -0.2371 -0.1619 3700TIP3 H276206 5.241 3.217 13.642 0.7405 -1.5958 -1.9306 3701TIP3 OH276207 1.297 1.796 4.940 0.3723 -0.1829 -0.2454 3701TIP3 H176208 1.212 1.824 4.905 0.3565 -1.0966 -0.9921 3701TIP3 H276209 1.337 1.876 4.973 -1.9130 -0.1122 2.7137 3702TIP3 OH276210 2.273 5.635 0.175 -0.5121 0.6180 -0.1213 3702TIP3 H176211 2.202 5.694 0.198 -1.4655 -0.3237 -0.5821 3702TIP3 H276212 2.313 5.674 0.097 -0.3110 1.3082 0.3203 3703TIP3 OH276213 4.886 1.018 4.507 0.0509 -0.8134 -0.4042 3703TIP3 H176214 4.930 0.990 4.427 1.2650 2.0812 -0.8858 3703TIP3 H276215 4.918 0.960 4.575 1.3257 -1.4490 -1.5160 3704TIP3 OH276216 0.251 1.562 11.792 0.1411 0.3460 0.1768 3704TIP3 H176217 0.289 1.627 11.733 0.1580 -1.5166 -2.0168 3704TIP3 H276218 0.305 1.484 11.779 -0.5955 -0.4855 1.8086 3705TIP3 OH276219 4.949 5.739 0.114 0.2083 0.1846 0.2202 3705TIP3 H176220 4.918 5.682 0.043 -0.6022 1.4345 -0.4553 3705TIP3 H276221 5.018 5.791 0.075 0.2157 0.4185 0.5425 3706TIP3 OH276222 1.175 10.416 12.559 0.4880 0.3453 -0.3194 3706TIP3 H176223 1.254 10.468 12.576 2.1799 -2.0569 -0.2663 3706TIP3 H276224 1.141 10.394 12.646 -0.0641 1.0973 -0.3385 3707TIP3 OH276225 0.458 9.291 2.573 0.5707 -0.3050 0.2695 3707TIP3 H176226 0.402 9.348 2.519 2.3338 0.9707 -0.3112 3707TIP3 H276227 0.444 9.204 2.537 0.3363 0.2662 -1.1220 3708TIP3 OH276228 8.038 11.988 0.247 -0.1181 -0.4030 -0.2622 3708TIP3 H176229 8.128 11.975 0.278 1.0335 2.4421 -2.0478 3708TIP3 H276230 7.985 11.985 0.326 1.8109 -0.0786 1.1208 3709TIP3 OH276231 9.803 8.284 13.431 0.2137 -0.0573 -0.2589 3709TIP3 H176232 9.747 8.211 13.402 -1.2012 0.8929 -0.0312 3709TIP3 H276233 9.741 8.354 13.452 1.2739 0.0500 2.9965 3710TIP3 OH276234 10.951 2.344 11.036 0.0360 0.1481 0.3193 3710TIP3 H176235 10.976 2.290 11.111 1.5736 1.0373 0.4791 3710TIP3 H276236 10.890 2.408 11.072 0.5697 0.4128 0.7650 3711TIP3 OH276237 7.021 8.220 10.995 -0.1449 -0.1007 -0.4272 3711TIP3 H176238 6.953 8.281 10.966 -1.1171 0.0219 1.8519 3711TIP3 H276239 7.101 8.251 10.953 -1.4357 -0.3781 -3.3832 3712TIP3 OH276240 5.212 0.236 10.434 -0.5128 0.0962 0.3684 3712TIP3 H176241 5.237 0.166 10.495 -2.4255 -0.0666 1.0153 3712TIP3 H276242 5.281 0.301 10.444 0.0956 -0.6820 1.4676 3713TIP3 OH276243 10.702 0.919 3.189 0.2395 0.0731 -0.4823 3713TIP3 H176244 10.790 0.888 3.166 0.4266 -0.6371 1.1325 3713TIP3 H276245 10.656 0.842 3.221 -0.3896 0.7855 0.3887 3714TIP3 OH276246 11.678 2.111 1.450 -0.7834 0.3794 0.3734 3714TIP3 H176247 11.614 2.129 1.519 -1.2101 2.1127 -0.4060 3714TIP3 H276248 11.753 2.074 1.496 -1.4644 0.4812 1.6113 3715TIP3 OH276249 9.680 0.633 3.778 0.0594 -0.7732 0.2561 3715TIP3 H176250 9.674 0.553 3.830 0.9609 -0.7376 0.4310 3715TIP3 H276251 9.664 0.704 3.840 -0.4337 -0.7929 0.1606 3716TIP3 OH276252 8.294 3.738 10.560 -0.3294 -0.1424 0.3934 3716TIP3 H176253 8.307 3.662 10.503 0.3627 -1.1665 1.8686 3716TIP3 H276254 8.200 3.757 10.553 -0.3132 -0.4231 -0.8392 3717TIP3 OH276255 5.917 0.431 1.836 -0.5842 -0.1324 0.8854 3717TIP3 H176256 6.012 0.423 1.827 -0.4486 0.2801 1.9158 3717TIP3 H276257 5.891 0.492 1.767 -0.2786 -1.1812 -0.2031 3718TIP3 OH276258 6.735 0.598 3.742 -0.1105 0.2701 0.3373 3718TIP3 H176259 6.732 0.609 3.837 -0.9145 2.2232 0.1230 3718TIP3 H276260 6.643 0.589 3.716 0.1889 -2.7238 -0.0721 3719TIP3 OH276261 0.393 6.515 2.101 0.2065 0.6308 0.1798 3719TIP3 H176262 0.345 6.481 2.026 2.0500 -0.0437 -0.7731 3719TIP3 H276263 0.454 6.579 2.063 2.2242 -0.7998 0.7999 3720TIP3 OH276264 10.150 7.798 1.392 -0.3179 -0.1564 0.2753 3720TIP3 H176265 10.147 7.862 1.462 -0.8475 -0.4082 0.4872 3720TIP3 H276266 10.058 7.782 1.370 -0.3678 -2.6225 1.8589 3721TIP3 OH276267 6.590 11.335 10.267 0.2335 -0.1877 0.6482 3721TIP3 H176268 6.673 11.367 10.303 0.3805 -0.0180 0.1687 3721TIP3 H276269 6.533 11.412 10.267 -0.2128 -0.4989 1.7817 3722TIP3 OH276270 7.880 3.680 8.900 0.3560 0.1813 -0.1090 3722TIP3 H176271 7.876 3.724 8.815 1.4200 0.8992 0.1839 3722TIP3 H276272 7.924 3.597 8.882 0.6182 0.3511 -0.2706 3723TIP3 OH276273 5.753 0.209 3.406 -0.0504 0.0694 0.4004 3723TIP3 H176274 5.736 0.118 3.382 -0.3633 -0.2242 1.6603 3723TIP3 H276275 5.842 0.225 3.377 -0.6743 0.0379 -1.7129 3724TIP3 OH276276 0.688 8.695 9.553 -0.4733 0.2551 0.4830 3724TIP3 H176277 0.726 8.737 9.630 -0.0504 0.2722 0.2634 3724TIP3 H276278 0.729 8.739 9.479 -0.3263 -0.2676 0.2526 3725TIP3 OH276279 3.130 9.588 5.299 0.1323 -0.2607 0.5749 3725TIP3 H176280 3.068 9.616 5.367 1.9325 0.1160 2.1365 3725TIP3 H276281 3.156 9.500 5.325 1.7609 0.3503 1.0853 3726TIP3 OH276282 5.087 10.044 1.834 -0.3480 -0.2817 0.1937 3726TIP3 H176283 5.168 9.994 1.841 -1.0837 -1.4659 0.4796 3726TIP3 H276284 5.020 9.989 1.876 -1.6287 -0.0697 -1.4322 3727TIP3 OH276285 4.956 11.669 11.051 0.2494 0.0688 -0.8063 3727TIP3 H176286 4.879 11.634 11.007 -0.3214 0.6198 -0.2647 3727TIP3 H276287 4.967 11.757 11.013 0.0671 0.3408 -0.2412 3728TIP3 OH276288 3.277 8.898 11.684 -0.6546 -0.1047 0.1996 3728TIP3 H176289 3.317 8.814 11.705 1.6303 0.8262 -0.1795 3728TIP3 H276290 3.210 8.877 11.619 -0.1505 -1.6242 0.1449 3729TIP3 OH276291 5.877 6.859 13.358 -0.2565 -0.2162 -0.6142 3729TIP3 H176292 5.882 6.813 13.275 -1.8564 0.1521 -0.9477 3729TIP3 H276293 5.793 6.905 13.355 0.1575 0.6912 0.7456 3730TIP3 OH276294 5.715 4.154 1.338 -0.5617 -0.1502 -0.3672 3730TIP3 H176295 5.744 4.197 1.258 -0.7012 -0.8671 -0.8112 3730TIP3 H276296 5.635 4.108 1.314 -0.2674 -0.8850 0.0221 3731TIP3 OH276297 9.130 8.622 9.688 -0.3980 -0.3275 -0.1269 3731TIP3 H176298 9.222 8.609 9.708 -0.5758 -0.8926 0.3649 3731TIP3 H276299 9.086 8.622 9.773 -0.7122 1.2053 -0.2623 3732TIP3 OH276300 11.147 8.172 11.518 -0.0439 -0.6748 -0.8827 3732TIP3 H176301 11.109 8.193 11.603 1.4959 0.2264 -0.3850 3732TIP3 H276302 11.082 8.116 11.476 -1.3197 -0.2433 0.4407 3733TIP3 OH276303 0.374 2.099 1.133 -0.5802 -0.3456 0.2622 3733TIP3 H176304 0.357 2.140 1.218 -0.1440 2.7364 -0.9852 3733TIP3 H276305 0.451 2.145 1.099 -0.4532 -1.8045 -1.6006 3734TIP3 OH276306 4.799 9.311 12.576 -0.7536 0.0648 0.7356 3734TIP3 H176307 4.855 9.248 12.620 0.8437 0.7722 -0.2091 3734TIP3 H276308 4.815 9.298 12.483 -2.7650 -0.2207 0.3809 3735TIP3 OH276309 9.022 1.801 10.486 0.0423 0.2910 0.2956 3735TIP3 H176310 9.104 1.809 10.536 -0.2732 -0.5940 0.9818 3735TIP3 H276311 8.987 1.715 10.511 -1.1998 0.7385 0.1710 3736TIP3 OH276312 10.358 11.028 4.150 0.6062 0.5078 -0.1632 3736TIP3 H176313 10.357 10.946 4.102 0.3818 0.2550 0.2645 3736TIP3 H276314 10.450 11.056 4.149 0.8733 -0.3083 0.6178 3737TIP3 OH276315 8.893 3.405 12.988 -0.4977 -0.4102 -0.4208 3737TIP3 H176316 8.952 3.461 12.938 -0.7702 -0.5488 -0.9094 3737TIP3 H276317 8.922 3.316 12.968 -0.3225 -0.4589 0.0314 3738TIP3 OH276318 11.260 11.991 3.853 0.1201 -0.1532 0.3901 3738TIP3 H176319 11.263 11.905 3.812 -1.3496 -0.1018 0.1414 3738TIP3 H276320 11.168 12.004 3.875 0.2139 1.6260 -0.1582 3739TIP3 OH276321 7.531 9.861 13.440 0.4350 -0.3125 -0.1917 3739TIP3 H176322 7.511 9.945 13.399 3.5586 -1.1290 -3.9380 3739TIP3 H276323 7.603 9.880 13.500 0.7425 -0.2106 -0.5902 3740TIP3 OH276324 5.546 4.686 10.047 0.0181 -0.3717 -0.1778 3740TIP3 H176325 5.594 4.734 9.979 -1.4054 -1.0234 -1.6872 3740TIP3 H276326 5.454 4.691 10.021 -0.5415 -0.9592 1.5183 3741TIP3 OH276327 11.377 7.056 0.324 0.1910 -0.2021 -0.6203 3741TIP3 H176328 11.422 7.134 0.357 0.1345 0.0488 -1.1254 3741TIP3 H276329 11.294 7.053 0.372 0.4528 -0.2929 -0.1666 3742TIP3 OH276330 0.826 6.287 10.099 -0.2754 0.5800 0.0256 3742TIP3 H176331 0.848 6.289 10.006 0.0598 -0.7983 0.0503 3742TIP3 H276332 0.870 6.208 10.132 -2.8443 -0.6884 0.6999 3743TIP3 OH276333 8.016 4.751 14.154 0.1775 -0.0105 -0.0113 3743TIP3 H176334 8.085 4.795 14.203 0.9836 -0.0981 -1.0281 3743TIP3 H276335 8.036 4.658 14.163 -1.2546 -0.2164 1.7409 3744TIP3 OH276336 9.062 2.507 1.618 -0.2036 0.1298 -0.4778 3744TIP3 H176337 9.028 2.444 1.682 -0.9488 0.2996 -0.7090 3744TIP3 H276338 8.998 2.508 1.548 0.2398 0.5087 -0.8861 3745TIP3 OH276339 7.964 3.280 3.102 -0.1836 -0.0721 0.2894 3745TIP3 H176340 8.050 3.302 3.065 0.3723 -1.7188 0.5158 3745TIP3 H276341 7.984 3.248 3.191 -0.9868 -0.7108 0.2516 3746TIP3 OH276342 3.883 9.194 11.016 0.7918 0.0435 0.2175 3746TIP3 H176343 3.888 9.182 10.921 1.0998 1.2169 0.0763 3746TIP3 H276344 3.835 9.117 11.047 1.5670 -0.8800 -0.7710 3747TIP3 OH276345 3.066 7.423 9.883 0.0982 -0.0857 -0.1011 3747TIP3 H176346 3.140 7.478 9.860 -0.1437 1.0651 1.6981 3747TIP3 H276347 3.059 7.430 9.978 -2.6329 0.2987 -0.2448 3748TIP3 OH276348 5.017 2.013 1.287 -0.0672 -0.0981 -0.3909 3748TIP3 H176349 4.929 2.012 1.247 0.1014 -1.0664 -0.7536 3748TIP3 H276350 5.018 1.937 1.344 0.0843 0.6711 0.6622 3749TIP3 OH276351 7.041 4.428 9.883 -0.5871 -0.1564 0.1777 3749TIP3 H176352 7.010 4.497 9.824 0.2332 -0.9638 -1.2338 3749TIP3 H276353 6.991 4.351 9.858 1.3983 -1.0926 -1.1073 3750TIP3 OH276354 3.765 8.051 2.884 -0.1451 -0.2880 0.1204 3750TIP3 H176355 3.833 8.090 2.939 1.2484 -1.4408 -0.7472 3750TIP3 H276356 3.724 7.985 2.940 0.9753 -1.1566 -0.0628 3751TIP3 OH276357 10.871 11.255 1.262 0.0428 0.1091 -0.0176 3751TIP3 H176358 10.908 11.183 1.313 1.6479 0.0597 -1.1486 3751TIP3 H276359 10.839 11.317 1.327 -3.0644 -2.3229 1.0328 3752TIP3 OH276360 4.115 4.227 0.827 0.2440 0.1382 -0.2032 3752TIP3 H176361 4.029 4.185 0.829 0.2189 0.1801 -0.3781 3752TIP3 H276362 4.171 4.166 0.779 0.5471 -0.3217 0.7036 3753TIP3 OH276363 5.586 9.155 10.949 -0.0061 0.3587 -0.0710 3753TIP3 H176364 5.544 9.069 10.953 0.8285 -0.0295 0.7115 3753TIP3 H276365 5.680 9.135 10.945 0.1644 1.2279 -0.5549 3754TIP3 OH276366 3.977 4.952 0.291 -0.4370 -0.2914 -0.6772 3754TIP3 H176367 4.010 5.033 0.332 -0.8409 -0.3371 -0.2621 3754TIP3 H276368 3.882 4.959 0.296 -0.4797 -1.2957 0.3657 3755TIP3 OH276369 4.820 3.718 4.396 -0.0393 0.0754 0.2665 3755TIP3 H176370 4.774 3.793 4.434 0.2223 1.0987 -1.3523 3755TIP3 H276371 4.757 3.646 4.404 -0.1591 0.3355 2.1745 3756TIP3 OH276372 11.683 10.910 10.186 -0.1880 -0.1821 -0.5109 3756TIP3 H176373 11.711 10.955 10.106 1.5100 0.2562 0.2770 3756TIP3 H276374 11.713 10.820 10.174 0.5231 -0.0020 -0.1989 3757TIP3 OH276375 10.919 12.021 9.709 0.5496 0.5344 -0.4651 3757TIP3 H176376 10.958 12.034 9.795 0.8191 -0.9886 -0.3365 3757TIP3 H276377 10.987 12.049 9.647 1.0352 -0.0433 -0.2033 3758TIP3 OH276378 5.538 7.906 2.620 0.0278 0.1563 0.3049 3758TIP3 H176379 5.473 7.935 2.555 0.4825 -1.0106 -0.7114 3758TIP3 H276380 5.618 7.953 2.596 0.2029 -0.2946 0.0099 3759TIP3 OH276381 7.474 2.661 4.684 0.3388 0.3371 -0.1897 3759TIP3 H176382 7.514 2.691 4.766 -1.6435 -0.9416 1.3284 3759TIP3 H276383 7.381 2.677 4.695 -0.1373 -1.1666 -1.6203 3760TIP3 OH276384 7.613 7.560 13.390 -0.4103 -0.1839 0.4603 3760TIP3 H176385 7.542 7.509 13.351 -0.6827 -1.6850 2.7118 3760TIP3 H276386 7.570 7.617 13.454 0.1096 1.5089 -0.6402 3761TIP3 OH276387 8.483 8.662 13.972 0.4665 0.0607 0.5625 3761TIP3 H176388 8.573 8.636 13.993 -0.5591 -2.0731 2.7291 3761TIP3 H276389 8.459 8.606 13.898 0.9403 0.7434 -0.1200 3762TIP3 OH276390 3.918 11.144 10.186 -0.6216 -0.1157 0.3742 3762TIP3 H176391 3.867 11.080 10.137 -0.2407 0.1088 -0.3255 3762TIP3 H276392 3.928 11.219 10.127 0.0004 0.0863 0.7153 3763TIP3 OH276393 3.563 9.719 0.010 0.5974 -0.6311 0.3861 3763TIP3 H176394 3.510 9.768 14.180 -1.2951 -1.1766 1.4519 3763TIP3 H276395 3.594 9.642 14.196 3.4254 1.3350 -1.2524 3764TIP3 OH276396 2.547 8.915 10.098 -0.0094 -0.8049 0.5704 3764TIP3 H176397 2.500 8.956 10.026 0.3162 0.8207 1.2430 3764TIP3 H276398 2.527 8.970 10.174 0.9850 -1.5225 1.3725 3765TIP3 OH276399 8.056 3.110 5.052 0.4925 0.4722 0.0730 3765TIP3 H176400 8.017 3.191 5.085 0.0447 -0.2818 1.4349 3765TIP3 H276401 8.100 3.071 5.127 -2.2313 -2.2848 0.4539 3766TIP3 OH276402 9.637 4.648 3.887 0.3719 0.6908 -0.2459 3766TIP3 H176403 9.642 4.684 3.798 -0.4428 -0.1732 -0.6585 3766TIP3 H276404 9.551 4.606 3.891 0.5460 0.4183 0.8389 3767TIP3 OH276405 9.012 8.266 12.374 0.3153 -0.0972 0.2384 3767TIP3 H176406 9.041 8.200 12.437 0.1727 -0.0977 0.3032 3767TIP3 H276407 8.918 8.254 12.368 0.4983 -1.0536 -1.0698 3768TIP3 OH276408 3.253 2.286 3.361 -0.1483 -0.4364 -0.0957 3768TIP3 H176409 3.318 2.318 3.298 0.2101 -0.7048 0.1354 3768TIP3 H276410 3.169 2.317 3.327 -0.0105 -0.9975 -0.9768 3769TIP3 OH276411 9.210 4.057 11.499 0.0468 -0.0492 -0.0135 3769TIP3 H176412 9.227 3.977 11.549 0.5728 0.0960 0.0395 3769TIP3 H276413 9.289 4.110 11.510 -0.8749 1.1594 1.2150 3770TIP3 OH276414 8.405 10.875 3.627 0.7001 0.4584 0.1844 3770TIP3 H176415 8.493 10.878 3.589 2.2410 -0.3976 3.3880 3770TIP3 H276416 8.371 10.788 3.602 0.9563 0.5692 -0.5857 3771TIP3 OH276417 10.940 5.127 14.211 0.6042 -0.0611 0.2788 3771TIP3 H176418 11.029 5.132 0.011 0.2253 2.2883 1.1307 3771TIP3 H276419 10.885 5.153 0.052 -0.8476 -1.7731 -0.1261 3772TIP3 OH276420 5.747 7.327 11.683 0.0464 0.4020 0.0334 3772TIP3 H176421 5.770 7.235 11.695 -0.4108 0.2864 0.0623 3772TIP3 H276422 5.784 7.371 11.759 1.7118 0.5171 -0.8117 3773TIP3 OH276423 0.499 5.070 0.416 -0.0492 0.2078 -0.4609 3773TIP3 H176424 0.530 4.982 0.396 -2.4397 -0.1841 -3.1649 3773TIP3 H276425 0.418 5.056 0.466 0.8026 0.9738 1.1709 3774TIP3 OH276426 7.270 10.535 9.391 0.1301 -0.1632 0.5216 3774TIP3 H176427 7.281 10.447 9.355 -2.0509 -0.5025 0.5228 3774TIP3 H276428 7.175 10.545 9.399 0.3146 2.3152 0.2460 3775TIP3 OH276429 3.172 3.168 9.378 -0.0013 -0.1963 0.2356 3775TIP3 H176430 3.213 3.183 9.293 -0.6405 0.6218 0.0596 3775TIP3 H276431 3.088 3.127 9.358 -0.0675 -0.1872 0.4880 3776TIP3 OH276432 7.234 9.381 2.494 -0.3254 -0.1242 -1.1712 3776TIP3 H176433 7.326 9.371 2.521 -0.6829 -0.4749 -0.0469 3776TIP3 H276434 7.184 9.363 2.573 -1.3292 2.1152 -1.2387 3777TIP3 OH276435 5.332 0.369 1.022 -0.6475 0.0365 0.1951 3777TIP3 H176436 5.290 0.289 0.993 -0.3202 0.1454 -0.6022 3777TIP3 H276437 5.426 0.352 1.014 -0.5293 -0.0241 1.4582 3778TIP3 OH276438 5.056 6.101 13.345 0.5910 -0.3640 0.3249 3778TIP3 H176439 5.027 6.181 13.301 -0.0013 -1.1733 -0.7901 3778TIP3 H276440 4.989 6.083 13.410 0.2794 -0.4275 -0.0139 3779TIP3 OH276441 2.586 3.689 8.753 0.2366 0.3457 0.6845 3779TIP3 H176442 2.596 3.782 8.732 -0.1874 0.6916 1.9272 3779TIP3 H276443 2.496 3.668 8.729 -0.2750 0.7627 2.1170 3780TIP3 OH276444 6.482 8.533 2.057 -0.0539 0.4546 -0.5733 3780TIP3 H176445 6.472 8.557 1.965 -0.8901 -1.0404 -0.8968 3780TIP3 H276446 6.393 8.512 2.086 0.1696 1.0739 0.6349 3781TIP3 OH276447 4.546 0.363 10.794 0.2224 -0.9030 0.3579 3781TIP3 H176448 4.564 0.341 10.886 1.0872 0.1405 0.4609 3781TIP3 H276449 4.532 0.458 10.795 -2.0091 -1.1858 -0.2686 3782TIP3 OH276450 9.527 11.208 13.378 -0.4072 0.0711 0.3587 3782TIP3 H176451 9.541 11.195 13.472 -0.0701 1.1639 0.4777 3782TIP3 H276452 9.608 11.177 13.337 -0.3569 0.0550 0.4691 3783TIP3 OH276453 10.899 0.292 3.252 0.1214 -0.6179 0.2018 3783TIP3 H176454 10.855 0.322 3.331 -0.4587 -0.5093 -0.1555 3783TIP3 H276455 10.962 0.362 3.231 0.1912 -0.5927 0.4954 3784TIP3 OH276456 1.693 11.967 4.327 0.4250 0.6413 -0.2937 3784TIP3 H176457 1.715 11.874 4.335 -0.3116 0.3113 -1.7522 3784TIP3 H276458 1.761 12.003 4.269 -0.2011 0.6357 -1.0489 3785TIP3 OH276459 2.317 2.123 0.268 0.0481 0.2054 -0.0241 3785TIP3 H176460 2.375 2.048 0.281 -0.5238 -0.2010 0.2143 3785TIP3 H276461 2.308 2.130 0.173 1.1922 0.8266 -0.1009 3786TIP3 OH276462 7.058 0.192 14.068 0.0883 -0.2721 -0.3366 3786TIP3 H176463 7.026 0.107 14.098 1.2763 -0.0061 1.8552 3786TIP3 H276464 6.993 0.255 14.100 0.4232 -0.1490 0.1083 3787TIP3 OH276465 12.149 7.807 1.296 -0.5032 -0.4712 0.3458 3787TIP3 H176466 12.182 7.818 1.206 -0.8319 0.3998 0.3246 3787TIP3 H276467 12.147 7.712 1.309 1.6774 -0.5870 0.2298 3788TIP3 OH276468 1.596 4.423 11.785 -0.9099 -0.0641 -0.4099 3788TIP3 H176469 1.530 4.402 11.851 -0.5780 1.0984 0.3137 3788TIP3 H276470 1.678 4.428 11.833 -0.2672 -1.4783 -1.3056 3789TIP3 OH276471 5.096 6.670 4.695 -0.1238 -0.2850 0.1928 3789TIP3 H176472 5.027 6.734 4.676 0.8225 0.9385 0.7389 3789TIP3 H276473 5.058 6.614 4.763 -1.1450 -0.6294 -0.6366 3790TIP3 OH276474 2.810 5.259 0.413 -0.0991 -0.1393 0.4389 3790TIP3 H176475 2.775 5.338 0.454 2.2006 1.1169 0.1027 3790TIP3 H276476 2.802 5.275 0.319 1.9763 0.5210 0.3351 3791TIP3 OH276477 9.950 4.866 1.178 -0.2873 -0.1577 -0.0461 3791TIP3 H176478 10.029 4.898 1.133 0.4374 -0.6445 0.8558 3791TIP3 H276479 9.983 4.806 1.244 -1.6355 -4.3150 -2.7631 3792TIP3 OH276480 7.604 4.905 10.002 -0.0779 -0.9138 0.0152 3792TIP3 H176481 7.691 4.865 10.007 1.1449 1.5422 -0.1405 3792TIP3 H276482 7.620 4.999 10.003 -2.7943 -0.3514 0.5412 3793TIP3 OH276483 8.239 11.197 0.328 -0.4419 0.4507 1.1677 3793TIP3 H176484 8.286 11.169 0.250 1.1160 1.6198 1.6272 3793TIP3 H276485 8.299 11.177 0.400 -1.0422 1.1234 1.8716 3794TIP3 OH276486 1.753 5.194 12.632 -0.1681 0.6341 -0.5815 3794TIP3 H176487 1.809 5.148 12.571 0.7785 2.6760 -1.3593 3794TIP3 H276488 1.776 5.286 12.621 -1.4215 1.2573 1.4033 3795TIP3 OH276489 3.338 9.869 2.345 0.1567 0.4822 0.1997 3795TIP3 H176490 3.417 9.814 2.346 -0.2082 -0.0653 -0.5956 3795TIP3 H276491 3.371 9.958 2.349 0.7537 0.2351 2.2243 3796TIP3 OH276492 7.339 0.095 5.096 0.7088 0.4126 0.4707 3796TIP3 H176493 7.289 0.093 5.015 -1.4322 -0.2332 1.7150 3796TIP3 H276494 7.364 0.186 5.108 -1.0990 0.9817 0.2683 3797TIP3 OH276495 9.932 10.716 1.836 0.0761 0.6377 -0.5356 3797TIP3 H176496 9.931 10.733 1.742 0.7160 -0.4326 -0.7537 3797TIP3 H276497 9.986 10.786 1.872 0.8643 0.3536 -1.1313 3798TIP3 OH276498 2.798 7.556 13.216 0.1006 0.0814 -0.7237 3798TIP3 H176499 2.844 7.490 13.268 -1.1421 -0.0639 0.2453 3798TIP3 H276500 2.855 7.633 13.220 0.2819 -0.0942 0.4378 3799TIP3 OH276501 9.753 0.813 10.258 -0.0063 -0.6530 -0.2239 3799TIP3 H176502 9.835 0.786 10.217 1.2024 0.4665 1.3417 3799TIP3 H276503 9.756 0.773 10.345 -0.6965 0.1490 0.1804 3800TIP3 OH276504 0.759 9.862 12.003 -0.3043 0.1004 0.0817 3800TIP3 H176505 0.707 9.928 11.959 -0.9261 -0.3309 0.1522 3800TIP3 H276506 0.849 9.893 11.997 -0.5262 0.6471 -0.4076 3801TIP3 OH276507 0.798 2.915 4.026 0.3680 -0.0325 0.0435 3801TIP3 H176508 0.767 3.003 4.047 0.8287 0.3008 -0.6051 3801TIP3 H276509 0.729 2.857 4.055 0.6014 0.4488 1.6351 3802TIP3 OH276510 3.365 5.459 11.846 0.5956 -0.3144 -0.0098 3802TIP3 H176511 3.287 5.409 11.823 0.7201 -0.7876 0.5888 3802TIP3 H276512 3.397 5.419 11.927 0.9366 0.4607 0.2486 3803TIP3 OH276513 5.994 0.262 3.259 0.2928 -0.2420 -0.7445 3803TIP3 H176514 5.931 0.270 3.188 -1.2408 -1.0442 0.4792 3803TIP3 H276515 6.057 0.197 3.228 0.4389 0.4203 -1.8989 3804TIP3 OH276516 3.314 10.905 0.087 -0.2524 -0.1740 0.2911 3804TIP3 H176517 3.320 10.810 0.076 -1.1701 -0.1331 -0.7025 3804TIP3 H276518 3.300 10.938 14.231 0.1869 0.9066 0.6117 3805TIP3 OH276519 5.493 2.956 5.280 -0.2286 -0.2752 -0.4488 3805TIP3 H176520 5.475 3.042 5.244 0.9887 1.4603 2.6744 3805TIP3 H276521 5.436 2.949 5.356 0.6829 -1.6147 0.1612 3806TIP3 OH276522 10.589 11.434 2.467 -0.5073 0.0701 0.3251 3806TIP3 H176523 10.651 11.463 2.534 0.2431 -1.0233 0.1295 3806TIP3 H276524 10.605 11.339 2.459 -0.6034 0.1652 -1.3621 3807TIP3 OH276525 9.246 10.469 4.880 -0.5923 0.2157 -0.1073 3807TIP3 H176526 9.281 10.491 4.794 -1.5021 0.4243 -0.4432 3807TIP3 H276527 9.168 10.525 4.889 -1.0029 -0.4335 0.4759 3808TIP3 OH276528 4.222 8.593 1.724 -0.4825 -0.3948 -0.6759 3808TIP3 H176529 4.142 8.594 1.672 -0.9289 0.3292 0.0044 3808TIP3 H276530 4.193 8.569 1.812 0.0398 -0.0859 -0.4174 3809TIP3 OH276531 12.243 8.673 3.854 0.1608 -0.1749 -0.0001 3809TIP3 H176532 12.157 8.634 3.840 0.7510 -1.0119 -1.5228 3809TIP3 H276533 12.243 8.699 3.946 -1.0104 -1.9357 0.5441 3810TIP3 OH276534 8.835 8.085 0.434 0.1829 0.2725 -0.0703 3810TIP3 H176535 8.818 8.156 0.371 0.7123 0.5375 0.0792 3810TIP3 H276536 8.902 8.032 0.392 1.0615 0.8568 0.5749 3811TIP3 OH276537 11.084 5.610 2.084 -0.5262 -0.3759 0.3313 3811TIP3 H176538 11.068 5.614 2.178 -2.4677 0.5723 0.0111 3811TIP3 H276539 11.024 5.543 2.052 0.1737 -0.7451 -0.2442 3812TIP3 OH276540 0.980 9.727 11.768 0.3538 0.0715 -0.6062 3812TIP3 H176541 1.036 9.801 11.746 -0.6715 1.4776 1.2159 3812TIP3 H276542 1.031 9.650 11.743 2.2771 1.3350 -0.7738 3813TIP3 OH276543 0.042 7.191 4.647 0.3111 -0.4823 0.0890 3813TIP3 H176544 0.063 7.214 4.738 0.3424 -0.8686 0.1829 3813TIP3 H276545 12.255 7.266 4.613 0.5983 -0.1902 0.3212 3814TIP3 OH276546 8.387 10.526 2.401 0.4041 -0.2612 -0.2562 3814TIP3 H176547 8.310 10.500 2.452 0.4776 -1.5574 -0.7681 3814TIP3 H276548 8.435 10.584 2.459 -1.2011 0.9834 -0.1014 3815TIP3 OH276549 1.331 11.224 2.419 0.6600 0.3423 -0.3093 3815TIP3 H176550 1.403 11.262 2.367 0.6423 0.2338 -0.4140 3815TIP3 H276551 1.321 11.283 2.493 1.5738 -0.2177 0.2752 3816TIP3 OH276552 1.029 6.154 11.334 0.5614 0.1987 -0.2412 3816TIP3 H176553 1.073 6.194 11.409 -0.5113 0.4703 0.2766 3816TIP3 H276554 0.975 6.224 11.298 1.9213 0.4048 -2.0114 3817TIP3 OH276555 4.703 9.981 13.288 -0.3761 0.0821 0.4449 3817TIP3 H176556 4.718 9.924 13.364 -0.0116 -1.0403 -0.4465 3817TIP3 H276557 4.740 9.933 13.214 1.3947 2.1870 -0.1172 3818TIP3 OH276558 3.716 1.508 4.963 -0.3416 0.9581 0.3194 3818TIP3 H176559 3.672 1.454 5.028 -0.3750 -0.1373 -0.5810 3818TIP3 H276560 3.724 1.594 5.005 1.2344 -0.1415 2.4709 3819TIP3 OH276561 6.586 9.041 14.114 0.5188 0.4716 0.0662 3819TIP3 H176562 6.632 9.106 14.061 0.0638 0.9339 0.2305 3819TIP3 H276563 6.516 9.009 14.057 1.4807 -0.7976 -0.4619 3820TIP3 OH276564 9.193 0.079 13.639 -0.7586 0.2542 -0.0656 3820TIP3 H176565 9.275 0.082 13.590 -0.1694 -0.1452 0.8719 3820TIP3 H276566 9.180 0.168 13.670 0.3768 -0.0872 1.4580 3821TIP3 OH276567 1.990 0.653 9.473 0.5810 -0.0708 -0.3692 3821TIP3 H176568 1.941 0.577 9.442 0.0265 -0.0655 0.4694 3821TIP3 H276569 2.012 0.702 9.394 -2.0567 0.7256 -0.6900 3822TIP3 OH276570 0.773 5.721 9.367 0.5041 0.1783 -0.8124 3822TIP3 H176571 0.722 5.740 9.288 0.3673 0.2071 -0.7172 3822TIP3 H276572 0.709 5.692 9.431 0.3253 2.0537 -0.0830 3823TIP3 OH276573 5.285 4.985 1.668 0.0683 -0.2428 0.0109 3823TIP3 H176574 5.333 4.980 1.586 0.0512 1.9235 -0.1915 3823TIP3 H276575 5.273 4.894 1.694 1.6436 -0.9384 -1.4531 3824TIP3 OH276576 3.961 6.185 5.950 0.3980 -0.4830 -0.3589 3824TIP3 H176577 3.878 6.223 5.923 1.2474 1.4898 -0.3726 3824TIP3 H276578 3.953 6.175 6.045 -0.0280 -0.7970 -0.4241 3825TIP3 OH276579 6.369 1.832 12.530 0.4055 -0.0605 0.1533 3825TIP3 H176580 6.383 1.750 12.482 0.8986 -0.3009 0.6961 3825TIP3 H276581 6.316 1.806 12.606 -1.6598 0.5580 -0.9842 3826TIP3 OH276582 8.521 10.111 5.223 0.1089 -0.0454 -0.2414 3826TIP3 H176583 8.539 10.081 5.134 0.0227 0.0657 -0.2968 3826TIP3 H276584 8.504 10.205 5.214 -1.7583 -0.3538 -0.3968 3827TIP3 OH276585 2.119 2.265 9.421 -0.1815 -0.1167 -0.1223 3827TIP3 H176586 2.136 2.215 9.342 2.1808 0.9479 -0.3635 3827TIP3 H276587 2.098 2.353 9.390 -0.2484 0.0636 0.4175 3828TIP3 OH276588 8.664 7.756 1.258 -0.0698 0.2739 -0.1757 3828TIP3 H176589 8.719 7.802 1.194 2.6989 -1.2343 0.9556 3828TIP3 H276590 8.679 7.663 1.240 -1.1681 -0.1854 1.1262 3829TIP3 OH276591 2.742 3.907 12.239 -0.0658 -0.4098 -0.6834 3829TIP3 H176592 2.693 3.859 12.172 0.4731 0.1239 -1.4768 3829TIP3 H276593 2.833 3.887 12.220 0.2176 1.3157 -1.3809 3830TIP3 OH276594 0.561 8.370 10.692 -0.4546 -0.1562 0.0215 3830TIP3 H176595 0.646 8.326 10.698 -0.2064 0.1591 -1.0972 3830TIP3 H276596 0.562 8.431 10.766 1.1441 1.2770 -1.0984 3831TIP3 OH276597 0.974 7.623 4.128 0.2116 -0.6208 -0.0335 3831TIP3 H176598 0.911 7.553 4.115 -1.9624 1.3749 -1.0097 3831TIP3 H276599 1.013 7.637 4.042 0.7763 -0.7515 0.1970 3832TIP3 OH276600 2.697 3.352 1.762 0.2223 0.5143 0.1730 3832TIP3 H176601 2.738 3.427 1.806 -2.2306 1.3361 1.2143 3832TIP3 H276602 2.717 3.278 1.820 2.5170 0.3110 -0.7751 3833TIP3 OH276603 9.630 5.259 0.658 -0.1012 0.2681 -0.5381 3833TIP3 H176604 9.573 5.314 0.605 -0.1337 1.3898 0.6029 3833TIP3 H276605 9.698 5.228 0.598 1.4869 3.7361 -0.7693 3834TIP3 OH276606 6.338 11.551 4.363 0.3562 -0.7267 0.1622 3834TIP3 H176607 6.331 11.598 4.280 -0.1518 -2.8759 -1.0809 3834TIP3 H276608 6.345 11.621 4.429 -0.3825 1.0682 -1.5423 3835TIP3 OH276609 0.162 5.681 5.545 -0.0859 -0.5514 0.4678 3835TIP3 H176610 0.189 5.676 5.637 -1.6463 -0.6378 0.9440 3835TIP3 H276611 0.067 5.692 5.549 -0.2672 -1.3663 -1.1498 3836TIP3 OH276612 6.160 5.348 13.093 -0.0423 0.4202 0.2600 3836TIP3 H176613 6.172 5.311 13.181 1.8243 -0.7979 -0.4665 3836TIP3 H276614 6.087 5.297 13.056 -1.3108 1.4004 1.2894 3837TIP3 OH276615 0.814 11.573 9.698 -0.3946 0.3562 -0.0422 3837TIP3 H176616 0.738 11.518 9.676 -0.9052 0.6318 0.9739 3837TIP3 H276617 0.778 11.644 9.751 0.4203 1.1124 -0.4743 3838TIP3 OH276618 2.282 4.768 1.027 0.2025 0.1626 -0.1248 3838TIP3 H176619 2.352 4.783 0.965 0.8756 -1.3566 0.2082 3838TIP3 H276620 2.299 4.680 1.062 -0.1963 0.9053 2.1254 3839TIP3 OH276621 8.663 11.864 0.774 -0.1168 -0.1008 0.0200 3839TIP3 H176622 8.641 11.929 0.708 0.0825 0.9634 0.9860 3839TIP3 H276623 8.715 11.911 0.839 -2.5774 -0.3607 2.3757 3840TIP3 OH276624 6.509 10.904 9.643 0.1085 0.5396 0.2761 3840TIP3 H176625 6.565 10.956 9.700 -0.3734 -0.9695 2.2297 3840TIP3 H276626 6.470 10.968 9.583 0.6130 2.2203 1.6534 3841TIP3 OH276627 9.500 7.685 5.135 0.3536 -0.1557 -0.0719 3841TIP3 H176628 9.491 7.780 5.137 -2.3402 -0.2486 -2.3539 3841TIP3 H276629 9.459 7.655 5.216 0.0915 0.5795 0.0733 3842TIP3 OH276630 2.887 10.543 0.934 0.1478 -0.8039 0.5173 3842TIP3 H176631 2.822 10.572 0.998 0.1388 0.0014 0.1531 3842TIP3 H276632 2.969 10.582 0.963 0.3639 -1.3434 0.6501 3843TIP3 OH276633 2.336 0.906 3.287 0.5763 -0.4620 -0.1035 3843TIP3 H176634 2.339 0.970 3.216 0.9918 0.9437 1.1146 3843TIP3 H276635 2.428 0.895 3.313 0.6175 -2.2957 -0.8894 3844TIP3 OH276636 12.243 0.008 10.471 -0.1236 -0.1516 -0.1530 3844TIP3 H176637 12.255 0.046 10.383 0.3739 -2.0049 -0.9342 3844TIP3 H276638 12.148 12.261 10.480 -0.2844 1.7787 0.2955 3845TIP3 OH276639 6.102 1.469 9.810 0.1468 0.2778 -0.1158 3845TIP3 H176640 6.077 1.425 9.729 0.0180 -1.3941 0.7967 3845TIP3 H276641 6.188 1.432 9.831 0.7854 1.6793 -0.1560 3846TIP3 OH276642 0.815 2.458 5.091 -0.2473 -0.2285 0.2556 3846TIP3 H176643 0.833 2.408 5.170 -0.9679 0.0431 0.6022 3846TIP3 H276644 0.870 2.417 5.024 0.9516 0.0293 1.0519 3847TIP3 OH276645 3.687 3.395 1.759 -0.0742 0.2458 0.3397 3847TIP3 H176646 3.633 3.441 1.694 -0.4724 -0.0767 0.4357 3847TIP3 H276647 3.731 3.326 1.710 -2.2338 -1.5728 0.7891 3848TIP3 OH276648 11.400 9.288 1.272 0.2770 0.1929 0.5523 3848TIP3 H176649 11.360 9.206 1.302 1.2503 0.0480 1.4917 3848TIP3 H276650 11.486 9.263 1.239 1.0432 0.9508 1.8749 3849TIP3 OH276651 0.890 10.609 13.108 0.4484 0.0901 0.0704 3849TIP3 H176652 0.822 10.563 13.157 0.4678 -0.2191 -0.1901 3849TIP3 H276653 0.844 10.653 13.037 0.7017 -1.6477 -1.2478 3850TIP3 OH276654 8.542 3.136 13.008 0.2009 -0.1672 0.4008 3850TIP3 H176655 8.536 3.099 12.920 -1.4791 0.0972 0.3698 3850TIP3 H276656 8.477 3.087 13.059 2.2037 -1.3767 1.9183 3851TIP3 OH276657 6.526 10.232 0.518 0.4796 -0.9041 0.2435 3851TIP3 H176658 6.615 10.260 0.538 0.8363 -2.4888 1.0065 3851TIP3 H276659 6.488 10.208 0.602 0.6861 -3.9545 -0.4082 3852TIP3 OH276660 0.063 5.548 1.578 0.0632 -0.4041 -0.0054 3852TIP3 H176661 0.009 5.510 1.509 1.4066 0.9063 -1.9120 3852TIP3 H276662 0.132 5.595 1.531 1.8306 -0.5112 2.2724 3853TIP3 OH276663 8.288 1.509 10.738 0.4932 -0.1710 0.7233 3853TIP3 H176664 8.198 1.478 10.723 -0.4851 0.7075 4.0186 3853TIP3 H276665 8.303 1.572 10.667 -1.0687 -1.1144 -0.5214 3854TIP3 OH276666 6.264 3.385 12.968 0.2939 0.2359 -0.7007 3854TIP3 H176667 6.287 3.301 12.927 -0.5151 -0.3512 0.0030 3854TIP3 H276668 6.243 3.362 13.058 -3.1482 0.6488 -1.2806 3855TIP3 OH276669 4.335 11.650 5.310 0.4593 0.5161 0.0367 3855TIP3 H176670 4.376 11.736 5.298 0.2681 0.4833 -0.9268 3855TIP3 H276671 4.398 11.589 5.273 1.0808 0.1079 1.6724 3856TIP3 OH276672 5.597 1.022 11.343 0.1104 0.2752 -0.1365 3856TIP3 H176673 5.539 0.954 11.309 0.4673 0.7461 -1.7688 3856TIP3 H276674 5.543 1.072 11.405 0.1333 -2.0690 1.9485 3857TIP3 OH276675 6.036 0.951 12.224 0.2146 -0.4213 0.0088 3857TIP3 H176676 5.990 0.993 12.152 0.3954 -0.7559 -0.3081 3857TIP3 H276677 6.095 0.888 12.181 0.6233 -0.3322 0.4252 3858TIP3 OH276678 3.668 7.906 0.577 -0.6489 -0.4809 -0.5694 3858TIP3 H176679 3.572 7.907 0.580 -0.6606 -1.1298 -0.5310 3858TIP3 H276680 3.689 7.919 0.484 -0.7360 0.7442 -0.4395 3859TIP3 OH276681 2.678 5.056 2.912 -0.5554 -0.2478 0.0145 3859TIP3 H176682 2.612 5.024 2.975 -2.6928 2.7001 -0.5299 3859TIP3 H276683 2.628 5.106 2.848 2.1036 0.8739 -1.3329 3860TIP3 OH276684 1.034 0.406 3.753 0.8013 0.3869 -0.0747 3860TIP3 H176685 0.969 0.378 3.818 2.3087 -1.1341 0.8403 3860TIP3 H276686 1.098 0.457 3.803 1.8682 -0.6195 -0.3743 3861TIP3 OH276687 5.391 3.426 0.920 -0.1997 0.3088 -0.2271 3861TIP3 H176688 5.443 3.408 0.998 -3.6283 1.6038 2.5781 3861TIP3 H276689 5.335 3.350 0.909 0.3657 0.0504 -1.6569 3862TIP3 OH276690 3.847 2.468 8.718 -0.0678 -0.7684 -0.3182 3862TIP3 H176691 3.849 2.373 8.720 0.6357 -0.7611 -0.5405 3862TIP3 H276692 3.757 2.490 8.693 -0.9614 -1.3129 2.1862 3863TIP3 OH276693 11.720 5.662 0.059 -0.5541 0.5798 0.0101 3863TIP3 H176694 11.771 5.636 14.215 -0.9459 -1.0791 0.2862 3863TIP3 H276695 11.696 5.753 0.041 0.5656 0.6758 -1.1667 3864TIP3 OH276696 3.587 12.192 2.709 -0.0268 -0.2998 0.2880 3864TIP3 H176697 3.571 0.023 2.690 -0.8143 -0.6786 -0.9544 3864TIP3 H276698 3.501 12.151 2.707 0.4978 -1.4350 -1.3025 3865TIP3 OH276699 8.275 0.085 8.629 0.1678 0.0342 0.2618 3865TIP3 H176700 8.353 0.141 8.622 0.0060 0.0872 -1.5263 3865TIP3 H276701 8.264 0.048 8.542 -0.1549 -2.2718 1.2082 3866TIP3 OH276702 12.203 2.568 5.444 0.7369 -0.2733 -0.3661 3866TIP3 H176703 12.250 2.567 5.528 -2.1486 -0.2382 1.3759 3866TIP3 H276704 12.150 2.648 5.448 -0.1509 -0.7694 -1.8329 3867TIP3 OH276705 7.391 8.959 13.836 -0.2721 0.4343 0.1916 3867TIP3 H176706 7.397 9.054 13.846 0.9621 0.5502 -1.2496 3867TIP3 H276707 7.443 8.940 13.758 -3.3356 -1.0376 -1.7018 3868TIP3 OH276708 6.144 10.883 3.210 0.3577 0.3702 0.3972 3868TIP3 H176709 6.155 10.788 3.208 0.9760 0.4282 0.9092 3868TIP3 H276710 6.177 10.913 3.126 1.9381 0.3100 0.9741 3869TIP3 OH276711 3.600 9.027 3.635 -0.0903 -0.2605 -0.5079 3869TIP3 H176712 3.559 9.110 3.613 2.1688 0.8181 -0.9498 3869TIP3 H276713 3.626 8.989 3.551 0.8387 -0.3447 -0.1961 3870TIP3 OH276714 7.678 3.816 9.058 0.7078 -0.1248 -1.1100 3870TIP3 H176715 7.602 3.761 9.078 0.8187 0.4857 1.3112 3870TIP3 H276716 7.721 3.772 8.985 0.7496 -3.2810 0.6230 3871TIP3 OH276717 0.775 3.446 11.486 -0.7263 0.3867 -0.1091 3871TIP3 H176718 0.775 3.420 11.578 1.2862 -1.0110 -0.4490 3871TIP3 H276719 0.712 3.387 11.444 0.5985 -1.0837 -0.1148 3872TIP3 OH276720 4.478 2.677 3.400 0.0045 0.1205 -0.1602 3872TIP3 H176721 4.521 2.752 3.360 0.3740 -0.7936 -1.5674 3872TIP3 H276722 4.548 2.631 3.447 0.3896 -0.7868 -1.5627 3873TIP3 OH276723 4.892 5.234 1.256 0.2666 0.0944 0.0096 3873TIP3 H176724 4.840 5.312 1.239 0.7107 0.5446 0.6586 3873TIP3 H276725 4.899 5.230 1.352 0.7363 -0.4102 -0.0379 3874TIP3 OH276726 7.764 9.699 4.405 -0.2231 0.3495 0.4328 3874TIP3 H176727 7.679 9.655 4.409 -0.5475 0.9445 0.1332 3874TIP3 H276728 7.812 9.653 4.337 -0.2220 -0.1279 0.7533 3875TIP3 OH276729 1.855 2.069 1.112 0.4511 -0.0760 -0.2946 3875TIP3 H176730 1.888 2.054 1.201 1.4789 -1.6524 -0.8898 3875TIP3 H276731 1.785 2.005 1.102 0.1038 0.3353 -0.5063 3876TIP3 OH276732 6.016 4.781 4.017 0.1945 0.4218 -0.5237 3876TIP3 H176733 6.039 4.841 3.946 -0.8583 0.5333 -0.7875 3876TIP3 H276734 5.989 4.839 4.088 -0.9025 0.2738 -0.8060 3877TIP3 OH276735 9.525 8.233 13.536 0.2548 0.3060 0.8217 3877TIP3 H176736 9.484 8.152 13.569 -2.1403 1.2615 0.4236 3877TIP3 H276737 9.557 8.277 13.614 0.2964 -0.3632 1.1929 3878TIP3 OH276738 2.252 5.773 13.542 0.2078 0.4245 0.5572 3878TIP3 H176739 2.166 5.814 13.543 0.0286 0.0512 0.5061 3878TIP3 H276740 2.236 5.683 13.569 0.5474 0.2817 0.2903 3879TIP3 OH276741 8.731 5.763 11.499 -0.1300 -0.1693 -0.5340 3879TIP3 H176742 8.821 5.747 11.526 0.0682 -1.1078 -1.6661 3879TIP3 H276743 8.678 5.737 11.575 0.5854 2.4155 0.9686 3880TIP3 OH276744 0.453 9.167 11.653 0.6993 -0.3619 0.0564 3880TIP3 H176745 0.539 9.124 11.655 0.4765 -0.8414 2.4183 3880TIP3 H276746 0.391 9.097 11.675 -0.0074 0.4684 0.7729 3881TIP3 OH276747 10.344 12.241 2.012 -0.2197 0.2454 -0.0115 3881TIP3 H176748 10.421 12.188 2.031 -0.6573 0.2561 1.9117 3881TIP3 H276749 10.275 12.177 1.992 -0.3982 0.1257 0.9602 3882TIP3 OH276750 4.941 3.902 10.817 0.4036 0.1062 0.0095 3882TIP3 H176751 4.994 3.897 10.896 -0.3994 1.6226 0.6868 3882TIP3 H276752 4.959 3.990 10.782 0.6701 -0.4883 -1.4634 3883TIP3 OH276753 2.856 11.520 14.203 -0.4143 -0.3865 -0.2888 3883TIP3 H176754 2.891 11.492 0.055 -1.2350 0.7620 0.4626 3883TIP3 H276755 2.792 11.452 14.180 0.9063 -1.5226 -0.7796 3884TIP3 OH276756 6.698 2.366 11.629 -0.3848 -0.1724 0.4659 3884TIP3 H176757 6.777 2.327 11.591 -0.3755 0.0379 0.2713 3884TIP3 H276758 6.730 2.442 11.678 -0.4582 -0.1321 0.4513 3885TIP3 OH276759 7.103 2.883 3.694 -0.6465 0.6616 -0.1231 3885TIP3 H176760 7.097 2.974 3.666 0.5762 0.2435 -1.9643 3885TIP3 H276761 7.138 2.837 3.618 1.4065 -0.8775 1.6101 3886TIP3 OH276762 10.248 5.922 5.117 0.3736 -0.2043 0.0744 3886TIP3 H176763 10.228 5.867 5.040 0.5965 0.5667 -0.5452 3886TIP3 H276764 10.167 5.970 5.134 1.2732 2.2178 -1.8595 3887TIP3 OH276765 5.806 6.596 4.983 0.2515 -0.0653 -0.3227 3887TIP3 H176766 5.817 6.503 4.963 1.7378 0.4309 -2.2160 3887TIP3 H276767 5.719 6.618 4.950 0.7751 -0.3514 -1.9856 3888TIP3 OH276768 4.357 10.766 9.531 -0.0939 0.2164 0.3952 3888TIP3 H176769 4.278 10.762 9.477 -0.0568 0.4308 0.3211 3888TIP3 H276770 4.359 10.683 9.579 -0.5015 0.3212 0.5915 3889TIP3 OH276771 6.667 8.559 0.323 0.0298 0.5671 0.4161 3889TIP3 H176772 6.625 8.496 0.382 -0.2621 -0.4041 -0.7834 3889TIP3 H276773 6.604 8.631 0.317 0.6597 1.3375 2.3228 3890TIP3 OH276774 12.132 12.005 11.108 0.4689 0.2014 -0.2746 3890TIP3 H176775 12.143 12.018 11.014 0.2459 -0.0131 -0.3311 3890TIP3 H276776 12.183 12.076 11.148 -0.0162 0.7179 -0.5643 3891TIP3 OH276777 5.280 7.628 3.993 0.1617 0.3431 0.2875 3891TIP3 H176778 5.209 7.603 4.052 1.5788 -1.2069 1.4196 3891TIP3 H276779 5.252 7.598 3.906 -1.2479 1.2250 0.4127 3892TIP3 OH276780 9.189 5.898 12.745 -0.3653 0.0236 0.3567 3892TIP3 H176781 9.202 5.951 12.666 1.4566 0.0174 0.6194 3892TIP3 H276782 9.249 5.935 12.810 -1.3260 -0.4154 1.5326 3893TIP3 OH276783 3.279 7.404 14.111 -0.8677 0.2187 0.1619 3893TIP3 H176784 3.249 7.492 14.087 -0.7567 0.7217 1.7378 3893TIP3 H276785 3.280 7.356 14.029 0.8022 2.2008 -1.0692 3894TIP3 OH276786 6.012 10.996 0.557 0.1144 -0.5760 -0.4538 3894TIP3 H176787 6.043 11.007 0.467 -0.4515 3.1231 -0.3479 3894TIP3 H276788 6.074 11.047 0.609 -1.7515 0.6315 0.7013 3895TIP3 OH276789 4.384 5.886 0.973 -0.0519 0.4457 -0.5760 3895TIP3 H176790 4.359 5.951 1.038 0.2744 0.7661 -0.7671 3895TIP3 H276791 4.449 5.930 0.918 -1.1502 0.5941 -1.8411 3896TIP3 OH276792 10.110 10.958 11.572 0.3288 -0.2741 -0.2830 3896TIP3 H176793 10.099 10.892 11.640 1.8497 -0.3171 -0.0413 3896TIP3 H276794 10.186 11.009 11.601 1.3383 -0.6134 -2.1645 3897TIP3 OH276795 0.096 11.742 1.984 -0.1288 0.4336 0.0611 3897TIP3 H176796 0.037 11.765 1.913 0.4808 -1.4733 -1.1299 3897TIP3 H276797 0.180 11.780 1.958 0.0017 0.0704 -0.0556 3898TIP3 OH276798 9.857 7.912 9.679 -0.1221 -0.3631 -0.0837 3898TIP3 H176799 9.921 7.981 9.660 0.4792 -1.0966 -0.7293 3898TIP3 H276800 9.838 7.924 9.772 -1.4972 1.8993 -0.5942 3899TIP3 OH276801 6.462 4.391 9.630 0.8497 -0.8289 -0.2398 3899TIP3 H176802 6.487 4.299 9.639 -0.0966 -0.9055 2.4391 3899TIP3 H276803 6.542 4.439 9.650 0.7647 -1.0898 0.7807 3900TIP3 OH276804 0.662 8.870 11.127 0.0602 -0.3285 0.3434 3900TIP3 H176805 0.611 8.927 11.184 -0.2016 -2.5386 2.4932 3900TIP3 H276806 0.596 8.821 11.077 0.2204 -0.3284 0.1280 3901TIP3 OH276807 7.823 4.006 9.581 -0.5247 0.2217 0.3352 3901TIP3 H176808 7.838 4.066 9.507 -0.5799 -0.6237 -0.3770 3901TIP3 H276809 7.779 3.930 9.541 3.2641 -2.2291 0.3766 3902TIP3 OH276810 11.432 11.272 4.143 -0.1813 -0.0500 -0.5622 3902TIP3 H176811 11.499 11.288 4.077 -0.2346 -0.1247 -0.6342 3902TIP3 H276812 11.359 11.329 4.118 -1.1893 -1.8787 -2.0039 3903TIP3 OH276813 8.826 0.820 3.476 0.0349 0.0942 0.4283 3903TIP3 H176814 8.824 0.912 3.448 1.1814 -0.0091 -0.0427 3903TIP3 H276815 8.752 0.780 3.430 0.4960 0.4355 -0.6383 3904TIP3 OH276816 5.921 7.625 10.895 -0.1829 -0.0021 0.1154 3904TIP3 H176817 5.876 7.656 10.816 -0.3843 0.0845 0.2647 3904TIP3 H276818 6.006 7.669 10.893 -1.0307 1.7502 1.1095 3905TIP3 OH276819 7.001 8.127 4.236 0.2351 -0.5621 -0.8020 3905TIP3 H176820 7.069 8.105 4.300 -0.7446 -4.7848 -0.9199 3905TIP3 H276821 7.023 8.076 4.158 -1.3988 0.4676 -2.0267 3906TIP3 OH276822 8.776 11.370 2.768 0.7085 -0.4536 -0.4281 3906TIP3 H176823 8.854 11.389 2.819 0.8215 -0.2225 -0.6821 3906TIP3 H276824 8.808 11.364 2.677 0.4084 -0.2228 -0.5490 3907TIP3 OH276825 2.482 8.335 11.572 -0.3453 -0.1807 0.0462 3907TIP3 H176826 2.541 8.403 11.605 -2.4668 1.2845 1.0359 3907TIP3 H276827 2.530 8.253 11.586 2.1321 1.0223 -0.8279 3908TIP3 OH276828 8.019 3.353 3.513 -0.6949 0.5853 0.2780 3908TIP3 H176829 8.069 3.297 3.572 -0.4077 -0.3958 -0.8500 3908TIP3 H276830 8.032 3.315 3.427 -0.4450 2.4515 -0.5600 3909TIP3 OH276831 6.161 7.735 1.101 0.5901 -0.4056 -0.1569 3909TIP3 H176832 6.239 7.777 1.137 0.8250 0.7746 -1.8921 3909TIP3 H276833 6.116 7.698 1.177 1.2468 1.5790 1.2832 3910TIP3 OH276834 4.013 5.336 3.741 -0.6464 0.4140 -0.6465 3910TIP3 H176835 4.092 5.300 3.782 -0.3132 0.4275 -1.2735 3910TIP3 H276836 4.011 5.427 3.769 0.5120 0.8974 -2.0094 3911TIP3 OH276837 7.228 2.837 4.498 -0.1132 -0.0353 -0.0742 3911TIP3 H176838 7.245 2.834 4.593 0.1021 1.4265 -0.0467 3911TIP3 H276839 7.214 2.929 4.479 -0.5572 -0.3580 -1.4197 3912TIP3 OH276840 1.806 11.470 11.811 0.0570 -0.0778 0.6202 3912TIP3 H176841 1.859 11.516 11.876 0.8290 -0.0676 0.0076 3912TIP3 H276842 1.716 11.494 11.832 0.3889 1.1537 0.7604 3913TIP3 OH276843 4.553 2.519 2.078 0.3008 -0.0605 0.0926 3913TIP3 H176844 4.461 2.528 2.103 0.3582 1.3943 -0.0875 3913TIP3 H276845 4.601 2.565 2.147 1.0410 -2.0871 0.9791 3914TIP3 OH276846 9.629 10.605 0.029 -0.3993 -0.4293 -0.1101 3914TIP3 H176847 9.694 10.587 0.096 -0.3136 -1.5924 -0.4847 3914TIP3 H276848 9.597 10.693 0.049 -0.7230 -0.9370 1.7290 3915TIP3 OH276849 0.562 1.434 4.421 -0.5668 -1.1559 0.1690 3915TIP3 H176850 0.478 1.438 4.374 -0.2253 -0.6304 -0.4173 3915TIP3 H276851 0.624 1.399 4.356 0.7444 2.9449 -1.1267 3916TIP3 OH276852 5.028 11.666 10.633 0.0291 -0.4548 0.4081 3916TIP3 H176853 5.020 11.746 10.582 -1.7232 -1.3525 -0.8097 3916TIP3 H276854 5.123 11.651 10.639 0.3351 0.8415 -0.6949 3917TIP3 OH276855 10.260 10.191 2.570 -0.1146 0.5486 0.2218 3917TIP3 H176856 10.178 10.187 2.619 -0.4836 0.8591 -0.3568 3917TIP3 H276857 10.272 10.284 2.550 0.4096 0.5141 0.3499 3918TIP3 OH276858 1.447 9.923 12.226 0.0042 -0.6234 0.0177 3918TIP3 H176859 1.385 9.989 12.255 0.3087 -0.2461 -0.1769 3918TIP3 H276860 1.419 9.901 12.137 0.4159 -0.1124 -0.2465 3919TIP3 OH276861 2.252 10.004 0.736 -0.3358 -0.1906 -0.4595 3919TIP3 H176862 2.230 10.077 0.677 -1.0432 -0.4467 -0.5205 3919TIP3 H276863 2.334 9.970 0.702 1.0312 1.7630 0.6751 3920TIP3 OH276864 4.739 10.693 4.579 -0.2779 0.1111 0.0764 3920TIP3 H176865 4.711 10.734 4.661 1.3023 0.0974 0.6604 3920TIP3 H276866 4.792 10.759 4.536 -1.8226 0.4550 -1.4224 3921TIP3 OH276867 2.045 3.488 3.398 -0.2410 -0.9408 0.2165 3921TIP3 H176868 2.023 3.417 3.458 0.8277 -1.2841 0.2279 3921TIP3 H276869 2.035 3.568 3.450 -0.7787 -1.1269 0.4054 3922TIP3 OH276870 11.893 5.299 11.395 0.3016 0.0154 -0.1857 3922TIP3 H176871 11.811 5.294 11.445 0.8011 0.4633 0.6950 3922TIP3 H276872 11.867 5.335 11.310 -0.5127 -0.4640 -0.1524 3923TIP3 OH276873 10.645 9.515 3.680 -0.2146 -0.4411 -0.2171 3923TIP3 H176874 10.714 9.477 3.626 0.7060 1.3584 -0.4053 3923TIP3 H276875 10.594 9.570 3.620 -1.5549 -1.3937 0.0133 3924TIP3 OH276876 3.929 11.130 12.868 -0.2930 -0.4395 0.2704 3924TIP3 H176877 3.873 11.052 12.864 -1.8667 0.5245 1.8719 3924TIP3 H276878 3.892 11.189 12.802 0.4955 -0.7612 -0.4848 3925TIP3 OH276879 8.643 8.371 2.472 -0.2888 0.2999 0.0018 3925TIP3 H176880 8.556 8.331 2.480 -0.4885 1.0787 2.3862 3925TIP3 H276881 8.681 8.364 2.559 0.5775 3.2042 -0.0540 3926TIP3 OH276882 6.917 3.427 2.473 -0.3505 -0.0081 0.4741 3926TIP3 H176883 6.967 3.505 2.497 -0.7719 0.4731 -0.1577 3926TIP3 H276884 6.887 3.445 2.384 1.5748 -1.9144 -0.6519 3927TIP3 OH276885 0.026 1.875 0.835 0.4575 0.0825 0.0938 3927TIP3 H176886 12.255 1.944 0.893 -0.3644 0.1320 -0.4012 3927TIP3 H276887 0.085 1.823 0.889 1.8741 1.7283 0.2221 3928TIP3 OH276888 0.305 8.470 10.468 -0.4693 -0.0768 -0.2106 3928TIP3 H176889 0.219 8.480 10.508 -0.7313 -0.1056 -0.7568 3928TIP3 H276890 0.349 8.554 10.483 -0.0946 -0.5116 1.2150 3929TIP3 OH276891 5.767 2.321 13.343 0.0437 0.2608 0.0090 3929TIP3 H176892 5.703 2.374 13.390 0.6223 0.4807 0.5614 3929TIP3 H276893 5.753 2.342 13.251 -2.0270 -1.1976 -0.0865 3930TIP3 OH276894 3.534 10.219 13.739 -0.0708 0.4675 -0.4424 3930TIP3 H176895 3.543 10.214 13.834 -0.5194 -0.6487 -0.4375 3930TIP3 H276896 3.596 10.154 13.706 -0.9050 -0.1510 -0.8375 3931TIP3 OH276897 5.776 7.655 1.893 0.3000 -0.0018 0.6095 3931TIP3 H176898 5.781 7.560 1.904 0.5158 0.1309 1.6814 3931TIP3 H276899 5.778 7.691 1.981 -1.6523 0.9219 0.3479 3932TIP3 OH276900 7.771 11.332 13.773 -0.2326 -0.1695 0.2561 3932TIP3 H176901 7.724 11.402 13.728 -1.2298 -0.3304 1.0147 3932TIP3 H276902 7.728 11.252 13.743 -1.0422 -0.2655 1.6042 3933TIP3 OH276903 0.809 3.312 9.348 0.5444 0.2697 -0.4417 3933TIP3 H176904 0.859 3.259 9.410 -1.6772 0.8369 1.9793 3933TIP3 H276905 0.876 3.350 9.290 2.3940 -3.3160 -0.9508 3934TIP3 OH276906 8.552 9.145 13.074 0.0979 -0.1808 -0.5072 3934TIP3 H176907 8.572 9.098 12.993 0.6314 -0.9075 0.0372 3934TIP3 H276908 8.473 9.195 13.054 -0.0015 -0.6641 -1.3509 3935TIP3 OH276909 5.365 7.291 9.180 0.1939 0.1597 0.4121 3935TIP3 H176910 5.376 7.341 9.098 1.8598 0.4950 0.7908 3935TIP3 H276911 5.313 7.215 9.155 -0.3686 0.8837 -0.6988 3936TIP3 OH276912 10.963 9.820 11.875 0.4871 0.0818 0.4311 3936TIP3 H176913 10.944 9.869 11.955 -1.5739 -1.5493 1.0365 3936TIP3 H276914 10.956 9.885 11.805 0.2739 1.1440 1.4000 3937TIP3 OH276915 0.965 9.891 11.014 -0.7191 -0.0859 -0.6562 3937TIP3 H176916 1.017 9.916 10.937 -1.6297 0.1392 -1.2094 3937TIP3 H276917 1.030 9.875 11.082 0.1340 -0.7398 -1.5990 3938TIP3 OH276918 9.814 9.502 0.200 -0.3939 -0.2212 0.3943 3938TIP3 H176919 9.810 9.559 0.123 -1.8953 -2.1467 -1.0577 3938TIP3 H276920 9.874 9.431 0.174 -4.8889 -3.8948 -1.4300 3939TIP3 OH276921 2.484 8.423 12.630 0.2537 -0.2078 0.2231 3939TIP3 H176922 2.523 8.490 12.686 1.5291 -0.6741 -0.0713 3939TIP3 H276923 2.437 8.473 12.563 -1.1589 0.3563 1.5728 3940TIP3 OH276924 7.073 1.877 0.586 -0.1317 -0.5355 0.7914 3940TIP3 H176925 7.157 1.923 0.589 0.4944 -1.5627 -0.2912 3940TIP3 H276926 7.093 1.792 0.547 -1.5127 -1.1847 1.4257 3941TIP3 OH276927 4.787 5.917 1.160 -0.6500 0.5833 0.2029 3941TIP3 H176928 4.787 6.012 1.153 -1.4527 0.6181 0.5573 3941TIP3 H276929 4.844 5.888 1.088 3.5348 1.4710 2.8304 3942TIP3 OH276930 11.339 6.569 14.021 0.4476 -0.2367 0.1900 3942TIP3 H176931 11.337 6.530 14.109 -0.7823 1.6368 1.0863 3942TIP3 H276932 11.252 6.609 14.012 0.9645 0.5937 -1.4208 3943TIP3 OH276933 5.821 8.863 0.320 0.3444 0.1518 0.5988 3943TIP3 H176934 5.745 8.887 0.372 -0.4529 0.9228 -0.8526 3943TIP3 H276935 5.812 8.913 0.239 0.7182 -2.0740 -0.9355 3944TIP3 OH276936 10.229 2.517 13.146 0.0645 0.5550 -0.5602 3944TIP3 H176937 10.250 2.547 13.234 -1.2602 0.5338 -0.2261 3944TIP3 H276938 10.172 2.441 13.159 -2.5277 2.2421 -1.4097 3945TIP3 OH276939 10.621 1.077 12.090 0.0029 -0.0560 -0.0957 3945TIP3 H176940 10.714 1.058 12.101 -0.3323 -1.7030 0.1317 3945TIP3 H276941 10.584 1.064 12.177 -0.4578 0.6252 -0.1782 3946TIP3 OH276942 1.269 6.281 4.177 0.1946 -0.4642 0.0315 3946TIP3 H176943 1.341 6.228 4.142 -0.2127 -1.5878 0.8443 3946TIP3 H276944 1.312 6.356 4.218 0.7759 -0.0702 -1.2451 3947TIP3 OH276945 12.187 4.477 10.814 0.0249 0.4181 0.9787 3947TIP3 H176946 12.253 4.425 10.859 0.9624 1.2677 0.6316 3947TIP3 H276947 12.134 4.515 10.885 0.4522 0.4178 1.3015 3948TIP3 OH276948 9.876 9.169 13.540 -0.0250 -0.5201 0.2510 3948TIP3 H176949 9.927 9.125 13.472 -0.0579 -1.2812 0.6986 3948TIP3 H276950 9.834 9.097 13.588 1.6857 -0.1654 2.4383 3949TIP3 OH276951 9.027 10.987 4.176 0.4553 0.4910 -0.0822 3949TIP3 H176952 8.953 10.970 4.234 1.0126 -3.1145 -0.2015 3949TIP3 H276953 9.097 11.016 4.235 -0.4977 2.3099 0.2289 3950TIP3 OH276954 2.932 8.356 8.662 -0.3116 -0.8499 0.0579 3950TIP3 H176955 2.856 8.315 8.703 -0.0897 1.0091 2.5304 3950TIP3 H276956 3.006 8.301 8.686 -0.4109 -0.6499 0.8508 3951TIP3 OH276957 6.629 8.421 11.507 0.4187 -0.0646 -0.5510 3951TIP3 H176958 6.625 8.327 11.492 -1.4755 0.0167 -0.8337 3951TIP3 H276959 6.581 8.433 11.590 1.3966 0.5716 -0.0645 3952TIP3 OH276960 3.067 5.974 6.902 -0.1142 0.3718 -0.3789 3952TIP3 H176961 3.130 6.023 6.955 -1.3051 2.1289 -0.4888 3952TIP3 H276962 3.017 5.923 6.965 2.1474 -2.0970 -0.3867 3953TIP3 OH276963 7.836 11.624 5.346 -0.1474 -0.3291 0.0835 3953TIP3 H176964 7.880 11.709 5.335 -0.5164 0.0862 1.6194 3953TIP3 H276965 7.837 11.608 5.440 0.4497 -2.3432 -0.2311 3954TIP3 OH276966 8.738 10.905 2.549 -0.1878 -0.7668 -0.3268 3954TIP3 H176967 8.719 10.882 2.640 -0.2455 -1.1224 -0.4284 3954TIP3 H276968 8.833 10.914 2.546 -0.2706 0.3719 0.0291 3955TIP3 OH276969 11.485 2.207 4.960 0.2755 -0.3837 -0.3533 3955TIP3 H176970 11.496 2.219 5.055 1.2065 -1.6379 -0.2697 3955TIP3 H276971 11.566 2.240 4.922 0.0310 -0.1662 -0.6922 3956TIP3 OH276972 8.229 11.860 1.555 -0.4828 0.4048 0.1359 3956TIP3 H176973 8.240 11.918 1.480 -0.3968 0.7366 0.4031 3956TIP3 H276974 8.315 11.818 1.565 -0.9903 -1.0370 -1.0785 3957TIP3 OH276975 2.963 3.287 13.453 -0.1205 -0.5950 0.1978 3957TIP3 H176976 3.046 3.286 13.500 0.1136 1.5355 -0.0595 3957TIP3 H276977 2.910 3.352 13.499 -0.4168 0.4667 -1.5515 3958TIP3 OH276978 9.906 4.413 4.703 -0.0103 -0.0696 -0.3597 3958TIP3 H176979 9.923 4.384 4.792 2.1790 0.4163 -0.5537 3958TIP3 H276980 9.955 4.352 4.648 0.4500 0.9054 -1.0640 3959TIP3 OH276981 1.348 11.588 13.477 -0.8051 0.1155 -0.6592 3959TIP3 H176982 1.331 11.496 13.453 -0.3742 -0.0218 -0.4475 3959TIP3 H276983 1.411 11.583 13.548 0.3598 0.6136 -1.6222 3960TIP3 OH276984 5.617 0.153 10.264 -0.2201 0.3085 -0.0815 3960TIP3 H176985 5.647 0.141 10.355 -1.3508 1.3985 0.4753 3960TIP3 H276986 5.535 0.105 10.259 -0.1807 0.2861 -0.5242 3961TIP3 OH276987 2.339 2.860 10.448 0.3096 0.1666 -0.6302 3961TIP3 H176988 2.254 2.850 10.490 1.2236 0.3596 1.3491 3961TIP3 H276989 2.342 2.791 10.382 -0.2463 -1.7369 1.2502 3962TIP3 OH276990 9.201 3.828 10.645 -0.1511 0.7476 -0.4287 3962TIP3 H176991 9.127 3.883 10.621 0.0292 -0.0406 -3.2119 3962TIP3 H276992 9.191 3.812 10.739 -2.6432 1.8883 -0.4396 3963TIP3 OH276993 6.850 6.666 9.012 -0.5903 0.8940 0.0711 3963TIP3 H176994 6.761 6.653 9.044 -1.2580 1.4621 -1.4647 3963TIP3 H276995 6.874 6.753 9.041 -0.3994 0.6095 0.7763 3964TIP3 OH276996 9.623 6.748 10.240 0.3730 -0.1104 0.2713 3964TIP3 H176997 9.701 6.723 10.289 0.4079 2.1054 1.4655 3964TIP3 H276998 9.644 6.728 10.149 2.1957 0.0974 0.6179 3965TIP3 OH276999 11.281 3.552 1.278 -0.4381 -0.1182 -0.3638 3965TIP3 H177000 11.256 3.463 1.298 -1.7832 -0.2750 -2.4652 3965TIP3 H277001 11.200 3.595 1.251 0.0234 2.0097 1.3228 3966TIP3 OH277002 2.699 2.744 10.866 -0.2554 -0.0001 0.2308 3966TIP3 H177003 2.766 2.712 10.927 -1.4362 0.1482 1.6692 3966TIP3 H277004 2.694 2.676 10.799 0.8231 -0.3545 0.4827 3967TIP3 OH277005 5.182 2.011 3.416 0.5087 -0.0411 -0.3256 3967TIP3 H177006 5.245 1.946 3.447 -0.1089 -0.8756 -0.7563 3967TIP3 H277007 5.149 2.053 3.495 -1.5114 -2.5642 0.3029 3968TIP3 OH277008 4.545 2.654 0.198 0.0137 0.2746 -0.3491 3968TIP3 H177009 4.462 2.671 0.241 0.2537 -2.0042 1.2195 3968TIP3 H277010 4.606 2.716 0.238 -0.8045 1.7391 -1.2774 3969TIP3 OH277011 2.064 4.662 2.595 -0.2653 -0.0589 0.4964 3969TIP3 H177012 2.063 4.753 2.626 -2.1504 -0.2646 1.1470 3969TIP3 H277013 1.990 4.621 2.638 -2.3936 -0.6942 -3.3085 3970TIP3 OH277014 1.847 8.644 11.211 -0.2040 0.0151 -0.5579 3970TIP3 H177015 1.826 8.713 11.275 -1.4341 -0.6006 -0.2704 3970TIP3 H277016 1.916 8.683 11.157 1.2125 0.3992 1.4013 3971TIP3 OH277017 9.835 0.105 14.101 -0.2393 -0.4808 -0.0107 3971TIP3 H177018 9.805 0.195 14.112 1.1519 -0.2681 2.7152 3971TIP3 H277019 9.879 0.105 14.016 0.0853 1.5190 0.1129 3972TIP3 OH277020 8.958 8.039 3.214 0.0160 0.3390 0.1721 3972TIP3 H177021 9.038 8.090 3.211 0.2117 0.0038 -0.3482 3972TIP3 H277022 8.897 8.092 3.266 0.2318 1.0604 -0.3147 3973TIP3 OH277023 5.454 1.131 4.947 0.4089 0.4906 -0.2280 3973TIP3 H177024 5.464 1.165 4.858 0.7580 0.5357 -0.1754 3973TIP3 H277025 5.426 1.040 4.935 -1.1305 0.9525 -0.3667 3974TIP3 OH277026 0.082 5.881 10.401 0.1271 0.4221 0.1658 3974TIP3 H177027 0.069 5.973 10.379 -2.8138 0.6814 2.3093 3974TIP3 H277028 0.116 5.882 10.491 0.4213 -0.6005 0.0854 3975TIP3 OH277029 11.140 7.766 1.747 0.2957 -0.2197 -0.3678 3975TIP3 H177030 11.053 7.788 1.714 -0.1039 0.2405 0.9198 3975TIP3 H277031 11.200 7.806 1.684 -0.3892 -1.1011 -1.6387 3976TIP3 OH277032 11.845 9.404 9.289 -0.1552 -0.2257 -0.2504 3976TIP3 H177033 11.933 9.438 9.276 -0.8632 1.9074 0.0959 3976TIP3 H277034 11.834 9.401 9.384 -0.6164 -0.0325 -0.2950 3977TIP3 OH277035 4.141 1.861 14.196 0.1370 -0.1113 -0.2303 3977TIP3 H177036 4.162 1.871 14.104 -0.6003 -0.9980 -0.5198 3977TIP3 H277037 4.194 1.787 14.225 2.5940 1.9391 0.8556 3978TIP3 OH277038 4.114 4.942 9.443 -0.6031 -0.4123 0.1468 3978TIP3 H177039 4.194 4.931 9.495 0.0550 1.1176 -0.4770 3978TIP3 H277040 4.051 4.884 9.484 0.5029 -0.8167 1.3558 3979TIP3 OH277041 1.719 8.905 0.745 0.5424 -0.3614 0.0520 3979TIP3 H177042 1.801 8.938 0.782 -1.0873 3.4523 0.7854 3979TIP3 H277043 1.654 8.918 0.814 -0.9762 -2.0402 -0.9456 3980TIP3 OH277044 10.499 0.990 9.459 -0.3289 0.0406 -0.4619 3980TIP3 H177045 10.559 1.060 9.486 0.8068 -1.1244 0.1269 3980TIP3 H277046 10.480 1.010 9.367 -0.3383 1.3304 -0.2051 3981TIP3 OH277047 10.929 8.321 1.358 0.0439 0.2623 -0.2525 3981TIP3 H177048 10.875 8.380 1.410 -0.2864 -1.1209 1.0160 3981TIP3 H277049 10.886 8.236 1.365 1.7475 -0.6264 -0.1852 3982TIP3 OH277050 4.142 0.983 8.742 0.2020 -0.2666 -0.2215 3982TIP3 H177051 4.225 0.947 8.709 -0.1397 0.1426 -1.5861 3982TIP3 H277052 4.099 0.909 8.784 0.5167 -0.8874 -0.9811 3983TIP3 OH277053 7.789 0.859 12.952 0.0639 0.3309 -0.0568 3983TIP3 H177054 7.756 0.828 13.036 -0.1008 0.7100 0.0172 3983TIP3 H277055 7.882 0.837 12.953 0.0340 0.2128 0.1691 3984TIP3 OH277056 7.498 11.578 3.353 -0.3058 -0.1182 -0.3055 3984TIP3 H177057 7.443 11.507 3.385 0.1825 -0.1150 0.5601 3984TIP3 H277058 7.473 11.588 3.261 0.9269 -2.7099 -1.0235 3985TIP3 OH277059 11.042 3.946 10.634 0.0444 0.2028 0.0571 3985TIP3 H177060 11.086 3.877 10.685 -0.4401 0.8143 1.3383 3985TIP3 H277061 11.103 4.020 10.636 1.0523 -0.4808 -2.2299 3986TIP3 OH277062 0.355 9.764 0.762 0.4605 -0.1426 0.0179 3986TIP3 H177063 0.282 9.757 0.824 0.2371 -0.3378 -0.2656 3986TIP3 H277064 0.345 9.689 0.705 1.3338 -0.5994 0.4464 3987TIP3 OH277065 9.381 4.651 11.712 -0.2663 -0.6668 0.1293 3987TIP3 H177066 9.472 4.652 11.683 -0.4385 1.0376 -0.5162 3987TIP3 H277067 9.331 4.627 11.634 -0.3873 -1.6117 0.4858 3988TIP3 OH277068 1.458 1.973 0.805 -0.4899 0.1074 0.2542 3988TIP3 H177069 1.480 2.046 0.747 0.4432 0.6699 1.2801 3988TIP3 H277070 1.416 2.014 0.881 -2.1631 -0.6650 -0.2020 3989TIP3 OH277071 4.145 8.069 0.568 0.3111 -0.6040 0.4018 3989TIP3 H177072 4.172 8.099 0.481 -0.9072 -3.4885 -1.1453 3989TIP3 H277073 4.055 8.101 0.578 0.1989 -0.8510 0.2308 3990TIP3 OH277074 11.437 3.517 1.693 -0.3183 0.6849 0.5698 3990TIP3 H177075 11.389 3.534 1.774 -0.5783 1.7586 0.1988 3990TIP3 H277076 11.394 3.440 1.655 -0.2580 0.2287 1.3864 3991TIP3 OH277077 7.719 3.411 12.274 0.1625 -0.0919 0.8825 3991TIP3 H177078 7.660 3.369 12.212 1.9621 0.0295 -1.0318 3991TIP3 H277079 7.771 3.471 12.221 0.0756 1.9916 2.9614 3992TIP3 OH277080 0.066 11.336 0.329 0.0429 0.2593 0.0101 3992TIP3 H177081 12.255 11.366 0.275 1.0918 0.2784 -1.4427 3992TIP3 H277082 0.080 11.406 0.393 -0.6366 0.6401 -0.2549 3993TIP3 OH277083 6.505 1.844 5.009 -0.2461 -0.1778 0.1703 3993TIP3 H177084 6.514 1.886 5.094 -0.5807 0.5019 -0.1211 3993TIP3 H277085 6.480 1.915 4.949 -0.7409 -0.7708 -0.3486 3994TIP3 OH277086 7.625 11.561 3.070 0.4762 0.2613 0.2667 3994TIP3 H177087 7.687 11.585 3.001 -0.9240 1.5989 -0.5685 3994TIP3 H277088 7.585 11.644 3.096 -1.2262 -0.6021 0.5149 3995TIP3 OH277089 2.225 4.827 14.157 -0.1622 0.4978 -0.2892 3995TIP3 H177090 2.293 4.765 14.133 0.4261 1.4908 -1.2856 3995TIP3 H277091 2.270 4.892 14.212 -0.9160 -0.2901 1.3317 3996TIP3 OH277092 10.265 8.388 8.974 0.1774 -0.1771 0.0227 3996TIP3 H177093 10.284 8.355 9.061 0.0096 -2.0804 -0.6248 3996TIP3 H277094 10.307 8.326 8.914 0.5446 1.2349 -1.2794 3997TIP3 OH277095 7.272 9.035 13.166 0.3380 -0.2162 -0.1726 3997TIP3 H177096 7.275 8.964 13.230 0.2522 -1.6193 -1.6676 3997TIP3 H277097 7.209 9.006 13.101 -1.4241 2.2626 0.2952 3998TIP3 OH277098 5.822 0.774 11.376 0.3915 -0.1558 -0.0353 3998TIP3 H177099 5.888 0.842 11.370 -0.0621 0.3480 0.5323 3998TIP3 H277100 5.849 0.722 11.452 0.6407 -0.5077 -0.3618 3999TIP3 OH277101 3.206 4.409 0.706 0.3644 0.5449 -0.5113 3999TIP3 H177102 3.169 4.426 0.619 -0.2215 0.9162 -0.1998 3999TIP3 H277103 3.199 4.314 0.716 -0.3101 0.5801 -0.5585 4000TIP3 OH277104 10.943 8.736 13.366 0.2181 -0.5687 -0.3492 4000TIP3 H177105 10.858 8.775 13.387 0.5637 -0.1757 0.3530 4000TIP3 H277106 10.954 8.666 13.430 0.6454 -0.2895 -0.1159 4001TIP3 OH277107 9.322 4.376 13.335 0.3192 -0.3010 -0.6174 4001TIP3 H177108 9.348 4.468 13.345 1.7931 -0.4824 -2.2164 4001TIP3 H277109 9.359 4.351 13.250 -3.5608 -1.1905 -2.2483 4002TIP3 OH277110 3.772 6.875 8.794 0.0084 -0.5129 -0.3119 4002TIP3 H177111 3.818 6.947 8.751 -0.7830 0.1370 -0.0965 4002TIP3 H277112 3.835 6.802 8.794 0.4122 -0.1854 -1.5650 4003TIP3 OH277113 3.407 2.246 0.538 -0.2853 -0.1238 0.1501 4003TIP3 H177114 3.439 2.327 0.577 0.3941 -0.7252 0.8553 4003TIP3 H277115 3.445 2.176 0.591 -0.5852 -0.9196 -0.6507 4004TIP3 OH277116 6.905 1.551 10.256 -0.2204 -0.4586 0.1032 4004TIP3 H177117 6.991 1.558 10.216 1.3924 -1.6074 3.0947 4004TIP3 H277118 6.850 1.609 10.204 2.6784 1.5177 -1.0082 4005TIP3 OH277119 9.844 7.955 10.528 -0.5163 -0.1101 0.5515 4005TIP3 H177120 9.866 8.038 10.571 -1.0161 0.6753 -0.6695 4005TIP3 H277121 9.912 7.944 10.462 -0.3870 -0.7482 0.7827 4006TIP3 OH277122 6.312 9.163 11.909 0.0833 0.0948 -0.1448 4006TIP3 H177123 6.382 9.183 11.847 -1.0823 0.3752 -1.4372 4006TIP3 H277124 6.331 9.075 11.940 2.3432 1.0476 1.4715 4007TIP3 OH277125 12.091 7.597 4.593 0.0366 0.7848 0.0074 4007TIP3 H177126 12.180 7.625 4.615 0.0122 0.5240 0.4566 4007TIP3 H277127 12.048 7.584 4.678 0.7523 -2.9480 -0.0363 4008TIP3 OH277128 10.107 6.588 13.525 0.1539 -0.1124 0.3160 4008TIP3 H177129 10.153 6.646 13.586 -1.2980 0.5827 0.7999 4008TIP3 H277130 10.031 6.558 13.574 -0.1707 -0.8584 -0.6195 4009TIP3 OH277131 7.350 9.005 2.383 -0.3455 -0.1853 0.3332 4009TIP3 H177132 7.293 9.032 2.454 1.4545 1.2966 1.2948 4009TIP3 H277133 7.371 9.086 2.337 1.4033 -0.5913 0.3526 4010TIP3 OH277134 7.737 3.539 13.235 -0.0017 -0.1147 0.5622 4010TIP3 H177135 7.753 3.577 13.149 -2.0527 -1.1397 -0.3470 4010TIP3 H277136 7.643 3.549 13.249 0.2012 -0.4718 2.4536 4011TIP3 OH277137 4.914 9.105 13.966 0.6755 -0.4201 -0.0921 4011TIP3 H177138 4.873 9.072 13.886 2.3433 1.6992 -1.9338 4011TIP3 H277139 4.853 9.171 14.000 0.7778 -0.0464 -0.6300 4012TIP3 OH277140 6.893 6.958 9.642 -0.0885 -0.3509 -0.2106 4012TIP3 H177141 6.922 6.947 9.552 -0.8495 1.1320 -0.6773 4012TIP3 H277142 6.953 7.024 9.678 0.6307 -1.4184 0.5966 4013TIP3 OH277143 9.532 7.580 10.851 -0.1690 0.3246 -0.1237 4013TIP3 H177144 9.442 7.613 10.848 0.0373 0.9568 0.4158 4013TIP3 H277145 9.560 7.594 10.941 0.6747 0.6947 -0.4287 4014TIP3 OH277146 1.956 5.574 2.287 0.3746 -0.0324 0.0681 4014TIP3 H177147 1.959 5.634 2.362 0.4755 -0.6794 0.5886 4014TIP3 H277148 2.048 5.553 2.270 0.2647 -1.3832 0.9954 4015TIP3 OH277149 5.068 1.863 3.017 0.5263 0.0806 -0.2061 4015TIP3 H177150 5.050 1.956 3.004 0.7920 0.1946 0.2087 4015TIP3 H277151 5.068 1.852 3.112 -3.7572 -1.1819 -0.1305 4016TIP3 OH277152 8.886 11.834 11.339 -0.5865 0.0475 -0.2597 4016TIP3 H177153 8.847 11.893 11.274 -2.3566 0.2249 0.8923 4016TIP3 H277154 8.824 11.762 11.346 1.0974 -1.5618 -0.9656 4017TIP3 OH277155 10.464 7.083 10.543 0.3084 0.1358 0.3897 4017TIP3 H177156 10.533 7.018 10.525 0.3716 0.4629 -0.6077 4017TIP3 H277157 10.510 7.154 10.587 0.7798 0.6671 -0.8949 4018TIP3 OH277158 4.805 9.425 4.255 0.0242 -0.1246 -0.6349 4018TIP3 H177159 4.828 9.347 4.205 0.0198 1.1704 -2.7605 4018TIP3 H277160 4.711 9.419 4.268 0.1642 -0.9414 0.1105 4019TIP3 OH277161 7.936 2.057 4.936 -0.0607 0.0540 -0.5696 4019TIP3 H177162 7.935 1.988 5.001 -0.0070 0.2814 -0.3266 4019TIP3 H277163 7.980 2.130 4.979 0.1750 0.1299 -0.9369 4020TIP3 OH277164 2.133 7.382 0.276 -0.2335 -0.2204 0.1673 4020TIP3 H177165 2.205 7.411 0.220 -1.4452 0.0408 -1.3508 4020TIP3 H277166 2.063 7.360 0.214 -1.9551 0.9062 1.6279 4021TIP3 OH277167 12.210 3.445 10.181 0.2301 0.0135 0.3538 4021TIP3 H177168 12.123 3.439 10.221 -0.1955 2.2962 -0.0776 4021TIP3 H277169 12.218 3.537 10.156 3.0041 0.0023 0.8854 4022TIP3 OH277170 5.730 11.375 5.007 0.1321 -0.2617 -0.4924 4022TIP3 H177171 5.729 11.300 5.068 1.2084 -1.7490 -2.2050 4022TIP3 H277172 5.660 11.356 4.945 -1.9286 1.9617 0.9763 4023TIP3 OH277173 4.967 12.129 4.543 0.6296 -0.2406 0.4180 4023TIP3 H177174 4.917 12.157 4.467 0.6852 -1.8432 -0.2463 4023TIP3 H277175 4.989 12.210 4.589 1.8107 0.9040 -1.9945 4024TIP3 OH277176 3.560 0.485 11.064 -0.1640 0.1488 0.0364 4024TIP3 H177177 3.483 0.431 11.050 -0.7656 0.8030 0.7213 4024TIP3 H277178 3.633 0.433 11.032 -0.5488 -1.6487 1.8980 4025TIP3 OH277179 4.705 4.765 10.591 0.4505 0.2890 -0.1352 4025TIP3 H177180 4.753 4.799 10.516 0.9989 1.5783 0.7749 4025TIP3 H277181 4.731 4.673 10.596 -0.4323 -0.1317 -2.1530 4026TIP3 OH277182 5.415 3.985 4.200 -0.0416 0.1285 0.1040 4026TIP3 H177183 5.412 3.913 4.264 -0.5388 0.0843 0.0396 4026TIP3 H277184 5.325 3.991 4.167 -0.2263 1.3951 0.7789 4027TIP3 OH277185 6.747 8.080 3.339 -0.0315 0.2047 0.2986 4027TIP3 H177186 6.707 8.153 3.292 -2.5725 -1.8976 -1.0327 4027TIP3 H277187 6.837 8.078 3.308 0.1555 2.7558 0.4436 4028TIP3 OH277188 8.263 7.194 12.382 0.3160 -0.5295 0.6884 4028TIP3 H177189 8.191 7.161 12.328 1.6825 1.1593 -2.4182 4028TIP3 H277190 8.318 7.117 12.398 0.4424 -0.9262 -1.3868 4029TIP3 OH277191 6.130 11.478 8.988 -0.2790 -0.2859 -0.4095 4029TIP3 H177192 6.049 11.483 9.039 1.7306 -1.5685 3.3127 4029TIP3 H277193 6.134 11.387 8.959 -0.2219 -0.1916 -0.7012 4030TIP3 OH277194 6.606 7.374 9.504 -0.4024 -0.1486 0.2727 4030TIP3 H177195 6.560 7.363 9.420 0.5818 -3.4786 0.0220 4030TIP3 H277196 6.536 7.385 9.568 -1.5137 -2.2134 -0.4682 4031TIP3 OH277197 7.695 2.465 13.146 -0.1023 -0.2086 -0.4210 4031TIP3 H177198 7.620 2.450 13.089 -0.5451 1.9910 -0.4904 4031TIP3 H277199 7.671 2.423 13.228 -1.4810 0.5258 -0.4206 4032TIP3 OH277200 9.618 4.796 9.969 0.1830 0.9673 0.0312 4032TIP3 H177201 9.669 4.871 9.938 0.3838 1.1630 0.8145 4032TIP3 H277202 9.529 4.815 9.941 0.4426 0.8684 -0.8983 4033TIP3 OH277203 5.857 1.480 0.493 0.1463 0.3161 0.4266 4033TIP3 H177204 5.902 1.395 0.496 -0.3183 0.0044 -0.8709 4033TIP3 H277205 5.881 1.517 0.408 1.1225 1.9491 1.3475 4034TIP3 OH277206 9.204 1.207 10.452 -0.3659 0.0301 -0.1808 4034TIP3 H177207 9.191 1.140 10.519 1.2589 0.7239 0.8957 4034TIP3 H277208 9.253 1.276 10.497 -1.3122 1.6080 -1.4529 4035TIP3 OH277209 0.853 3.966 8.642 -0.4065 -0.2140 -0.1265 4035TIP3 H177210 0.918 3.951 8.574 -1.0928 0.1312 -0.8774 4035TIP3 H277211 0.891 4.034 8.698 -1.0616 1.7071 -1.8939 4036TIP3 OH277212 5.524 2.430 14.002 0.7587 -0.3914 0.4986 4036TIP3 H177213 5.576 2.429 13.922 -0.9114 -0.2193 -0.6258 4036TIP3 H277214 5.437 2.399 13.975 -0.2256 0.9660 1.9610 4037TIP3 OH277215 11.512 2.563 1.182 0.8818 -0.0046 -0.1019 4037TIP3 H177216 11.550 2.635 1.233 -0.3599 2.1878 -2.0721 4037TIP3 H277217 11.453 2.519 1.243 -1.1663 2.9946 0.2948 4038TIP3 OH277218 9.383 8.121 14.163 0.2790 0.1677 -0.7153 4038TIP3 H177219 9.332 8.202 14.168 1.3843 0.8922 -0.8611 4038TIP3 H277220 9.458 8.143 14.107 1.3173 -0.5385 0.3525 4039TIP3 OH277221 0.820 5.988 11.402 -0.1127 -0.7683 0.4247 4039TIP3 H177222 0.886 6.045 11.363 0.2533 -0.8080 0.9661 4039TIP3 H277223 0.767 6.046 11.456 0.2048 -0.9139 0.9059 4040TIP3 OH277224 5.009 5.439 4.575 0.1166 -0.6049 0.2549 4040TIP3 H177225 4.930 5.474 4.616 1.2236 1.3860 0.7872 4040TIP3 H277226 4.978 5.361 4.527 -2.2494 0.4327 -0.0489 4041TIP3 OH277227 4.503 8.719 4.085 0.5410 -0.4573 -0.0800 4041TIP3 H177228 4.477 8.809 4.102 1.8485 -0.0852 0.0431 4041TIP3 H277229 4.455 8.668 4.151 0.3725 0.2191 0.3351 4042TIP3 OH277230 2.698 4.254 1.353 -0.0632 0.2873 0.0317 4042TIP3 H177231 2.677 4.236 1.444 -0.6338 -0.1752 -0.1921 4042TIP3 H277232 2.614 4.257 1.308 0.3061 -2.1806 -0.9766 4043TIP3 OH277233 1.602 10.610 2.286 -0.9365 0.0947 0.1814 4043TIP3 H177234 1.562 10.679 2.339 -1.4894 -0.8077 0.9491 4043TIP3 H277235 1.695 10.613 2.309 -0.7592 1.2636 -0.5748 4044TIP3 OH277236 0.112 1.588 4.974 -0.0613 -0.2006 -0.1968 4044TIP3 H177237 0.050 1.609 5.044 1.8732 -0.1674 1.6013 4044TIP3 H277238 0.098 1.494 4.957 -1.1883 0.0022 -0.4583 4045TIP3 OH277239 6.842 11.762 12.600 -0.0024 0.0495 0.7981 4045TIP3 H177240 6.862 11.670 12.618 -0.3337 -0.1167 0.3624 4045TIP3 H277241 6.890 11.811 12.666 1.7006 -0.3314 -0.0844 4046TIP3 OH277242 3.466 0.913 4.314 -0.2899 -0.3051 0.6151 4046TIP3 H177243 3.554 0.930 4.347 -0.2258 -0.3468 0.4644 4046TIP3 H277244 3.408 0.955 4.378 -0.2680 -2.4450 2.1300 4047TIP3 OH277245 6.192 6.963 10.040 -0.8164 0.3104 0.0809 4047TIP3 H177246 6.256 7.033 10.037 -0.2516 0.0405 2.8159 4047TIP3 H277247 6.240 6.884 10.016 -1.3370 0.7130 -2.5198 4048TIP3 OH277248 0.746 0.187 0.719 -0.3707 -0.7452 0.0493 4048TIP3 H177249 0.779 0.239 0.792 0.2448 -1.7964 0.5472 4048TIP3 H277250 0.738 0.098 0.755 0.2202 -1.3457 -1.2503 4049TIP3 OH277251 1.580 9.867 11.873 -0.0906 -0.4803 0.0130 4049TIP3 H177252 1.670 9.895 11.885 -0.2937 0.1526 0.0923 4049TIP3 H277253 1.557 9.897 11.785 -0.7826 0.9349 0.6519 4050TIP3 OH277254 2.187 1.513 4.196 0.1573 -0.3174 0.0275 4050TIP3 H177255 2.141 1.437 4.162 0.9194 -0.7937 0.0329 4050TIP3 H277256 2.226 1.554 4.119 -1.9431 1.2699 -0.2562 4051TIP3 OH277257 6.858 7.861 3.516 -0.0132 -0.1644 -0.3704 4051TIP3 H177258 6.909 7.923 3.569 -0.5937 -0.5383 0.6358 4051TIP3 H277259 6.835 7.911 3.437 0.6640 0.4712 -0.1792 4052TIP3 OH277260 1.344 3.983 13.929 -0.1645 -0.2978 0.4884 4052TIP3 H177261 1.432 4.000 13.895 -0.0642 -3.3946 -1.2294 4052TIP3 H277262 1.352 3.899 13.975 -2.1142 -0.4196 0.6786 4053TIP3 OH277263 0.176 6.449 10.350 0.1686 0.2767 -0.0817 4053TIP3 H177264 0.158 6.515 10.417 -0.0569 0.6040 -0.4639 4053TIP3 H277265 0.133 6.481 10.271 0.4952 -0.0683 -0.4088 4054TIP3 OH277266 11.759 9.489 13.683 -0.2327 -0.2740 -0.0167 4054TIP3 H177267 11.827 9.523 13.740 -0.6975 -1.0883 1.0561 4054TIP3 H277268 11.724 9.567 13.639 1.1073 0.1934 -0.3046 4055TIP3 OH277269 1.994 8.982 2.691 -0.0681 -0.2494 -0.0668 4055TIP3 H177270 1.915 9.036 2.701 -0.1290 -0.5215 1.0972 4055TIP3 H277271 1.966 8.906 2.640 -1.2154 -1.5414 2.2990 4056TIP3 OH277272 8.542 4.714 10.887 0.6788 0.2353 -0.5984 4056TIP3 H177273 8.495 4.688 10.967 1.3870 1.9959 0.4689 4056TIP3 H277274 8.521 4.646 10.824 1.6791 -2.3563 1.6587 4057TIP3 OH277275 10.388 6.378 13.031 -0.6504 -0.0309 0.2201 4057TIP3 H177276 10.400 6.471 13.049 -1.5460 -0.0181 0.8467 4057TIP3 H277277 10.408 6.334 13.114 0.3105 -0.4538 -0.2257 4058TIP3 OH277278 1.529 11.502 11.781 -0.3275 -0.1471 0.7881 4058TIP3 H177279 1.565 11.471 11.699 2.3328 1.2817 1.2893 4058TIP3 H277280 1.482 11.583 11.758 0.6583 0.4077 0.6611 4059TIP3 OH277281 4.727 0.418 10.471 0.4408 0.2365 0.4983 4059TIP3 H177282 4.746 0.362 10.395 -0.1144 1.8713 -0.9123 4059TIP3 H277283 4.807 0.416 10.523 1.2378 -0.0839 -0.6927 4060TIP3 OH277284 8.451 9.850 0.210 0.0792 -0.0028 -0.8966 4060TIP3 H177285 8.404 9.902 0.275 1.9312 -0.6843 1.0918 4060TIP3 H277286 8.535 9.895 0.198 -0.0173 -0.1612 -2.4872 4061TIP3 OH277287 10.167 11.494 0.656 -0.0439 0.4156 -0.2019 4061TIP3 H177288 10.150 11.412 0.609 -1.0343 -0.1033 0.9804 4061TIP3 H277289 10.080 11.533 0.667 0.4912 2.0412 -1.4233 4062TIP3 OH277290 8.853 3.310 4.434 0.1519 0.3921 -0.1107 4062TIP3 H177291 8.907 3.383 4.403 0.7090 0.7892 1.6666 4062TIP3 H277292 8.768 3.324 4.392 0.5186 1.5316 -0.5348 4063TIP3 OH277293 5.797 7.798 4.287 -0.0385 0.0319 0.1895 4063TIP3 H177294 5.882 7.793 4.243 -0.2936 -1.6440 -0.1862 4063TIP3 H277295 5.736 7.823 4.218 -0.0308 0.0478 0.1886 4064TIP3 OH277296 2.143 0.480 13.935 0.0524 0.3904 -0.2341 4064TIP3 H177297 2.155 0.497 14.028 0.4642 0.1726 -0.2444 4064TIP3 H277298 2.095 0.398 13.931 0.6886 0.0057 -0.2143 4065TIP3 OH277299 5.852 0.783 3.205 0.3526 0.6180 0.2033 4065TIP3 H177300 5.911 0.844 3.250 -0.1762 0.9524 0.4546 4065TIP3 H277301 5.799 0.839 3.147 -0.9915 0.5827 1.3438 4066TIP3 OH277302 0.163 0.019 13.468 -0.1091 -0.1451 -0.0735 4066TIP3 H177303 0.207 0.011 13.384 0.1831 -5.0608 0.2589 4066TIP3 H277304 0.081 0.065 13.448 -0.7092 -2.3505 -3.4043 4067TIP3 OH277305 11.992 2.845 4.736 -0.0312 -0.6352 -0.2263 4067TIP3 H177306 11.993 2.862 4.831 0.1727 1.5641 -0.5762 4067TIP3 H277307 11.901 2.824 4.717 -0.2716 -0.1243 0.3132 4068TIP3 OH277308 9.966 11.002 8.685 0.2829 -0.3133 0.1021 4068TIP3 H177309 10.058 11.003 8.658 -0.2793 0.2813 -1.9329 4068TIP3 H277310 9.925 10.936 8.629 -1.2235 2.0120 -1.7023 4069TIP3 OH277311 10.566 0.060 5.749 0.3272 -0.2522 -0.2937 4069TIP3 H177312 10.627 12.253 5.778 -0.6433 -0.2447 2.0325 4069TIP3 H277313 10.488 0.046 5.803 -1.0053 0.9314 -1.8225 4070TIP3 OH277314 9.987 12.160 3.599 -0.2191 0.6410 0.3560 4070TIP3 H177315 9.951 12.077 3.570 -0.1056 0.7449 -0.0940 4070TIP3 H277316 10.082 12.150 3.589 -0.1408 0.5140 1.1415 4071TIP3 OH277317 7.819 0.927 12.134 -0.4273 0.1097 -0.0995 4071TIP3 H177318 7.897 0.983 12.135 -0.0026 -0.4587 -0.6509 4071TIP3 H277319 7.821 0.885 12.048 -0.9621 -0.4434 0.1548 4072TIP3 OH277320 3.213 6.271 13.989 0.4079 0.0434 -0.0930 4072TIP3 H177321 3.128 6.270 13.945 0.7131 -2.1915 -0.7824 4072TIP3 H277322 3.274 6.305 13.923 0.6095 -1.8648 -0.9570 4073TIP3 OH277323 9.583 4.366 12.595 0.0705 -0.0951 0.3030 4073TIP3 H177324 9.637 4.440 12.569 1.0461 -0.9422 -0.0913 4073TIP3 H277325 9.643 4.292 12.602 -0.8053 -0.7607 1.1637 4074TIP3 OH277326 2.185 2.814 0.120 -0.4244 -0.0460 -0.1210 4074TIP3 H177327 2.138 2.737 0.151 -0.7829 -0.0172 -0.5858 4074TIP3 H277328 2.261 2.779 0.074 -1.0591 -0.1604 -1.1099 4075TIP3 OH277329 4.427 7.806 2.985 -0.6863 0.3488 -0.4016 4075TIP3 H177330 4.472 7.888 2.965 -0.3070 -0.0683 -1.3654 4075TIP3 H277331 4.498 7.744 3.002 -0.8596 -0.2810 -1.7886 4076TIP3 OH277332 8.131 0.323 11.539 -0.1620 0.2562 0.0573 4076TIP3 H177333 8.115 0.400 11.485 1.4423 0.3440 -0.3282 4076TIP3 H277334 8.106 0.350 11.628 -0.1297 1.0397 -0.1689 4077TIP3 OH277335 8.053 7.449 0.959 0.3865 0.1272 0.0573 4077TIP3 H177336 8.116 7.413 1.022 -0.7407 0.4006 1.4012 4077TIP3 H277337 7.987 7.381 0.949 0.2443 0.3261 -0.3631 4078TIP3 OH277338 6.184 2.387 5.195 -1.1724 -0.1938 0.0522 4078TIP3 H177339 6.236 2.322 5.242 -1.7637 -0.8354 -0.1615 4078TIP3 H277340 6.247 2.432 5.139 -0.9110 -1.2704 -0.5443 4079TIP3 OH277341 2.001 0.548 0.274 0.7483 0.1232 0.1761 4079TIP3 H177342 2.031 0.568 0.363 -1.1498 0.9089 0.6997 4079TIP3 H277343 2.056 0.603 0.218 0.2297 1.6810 1.0982 4080TIP3 OH277344 8.963 7.864 3.008 0.0032 0.2044 0.2780 4080TIP3 H177345 8.959 7.935 3.073 -0.6837 0.7311 -0.3112 4080TIP3 H277346 9.055 7.840 3.003 0.0470 0.0531 1.5500 4081TIP3 OH277347 7.814 7.130 10.715 0.4776 -0.1645 -0.6780 4081TIP3 H177348 7.794 7.048 10.760 0.2831 1.2259 2.0014 4081TIP3 H277349 7.729 7.161 10.683 0.2665 -0.2033 -0.1686 4082TIP3 OH277350 1.574 10.551 0.696 -0.5019 0.2203 0.5304 4082TIP3 H177351 1.611 10.492 0.761 1.0707 0.4337 -0.1310 4082TIP3 H277352 1.631 10.628 0.698 -1.1536 0.7478 -0.2312 4083TIP3 OH277353 5.196 0.043 2.715 -0.0060 0.2145 0.0931 4083TIP3 H177354 5.245 12.236 2.762 0.2334 0.3254 0.0093 4083TIP3 H277355 5.105 0.017 2.722 0.1017 -0.2377 -0.1355 4084TIP3 OH277356 0.653 0.000 3.005 -0.1322 -0.8237 -0.2051 4084TIP3 H177357 0.725 0.063 3.004 0.4817 -1.5013 0.6139 4084TIP3 H277358 0.609 0.014 2.921 -0.5524 1.2994 0.2887 4085TIP3 OH277359 6.876 8.965 11.025 0.5087 0.2356 -0.5306 4085TIP3 H177360 6.811 9.013 10.974 0.7929 -0.3771 -1.4941 4085TIP3 H277361 6.865 8.874 10.998 -0.1048 -0.2816 1.3663 4086TIP3 OH277362 4.464 5.209 11.749 0.1589 -0.1968 0.4661 4086TIP3 H177363 4.389 5.253 11.709 1.2434 1.0311 -0.2826 4086TIP3 H277364 4.496 5.149 11.681 0.5742 0.1586 0.3461 4087TIP3 OH277365 4.402 8.127 13.195 0.6177 0.0627 -0.0401 4087TIP3 H177366 4.337 8.062 13.222 1.8915 -1.1500 0.2269 4087TIP3 H277367 4.483 8.077 13.185 1.1514 1.2133 -2.0653 4088TIP3 OH277368 10.807 5.374 1.280 0.3989 -0.0869 -0.0936 4088TIP3 H177369 10.861 5.368 1.359 -0.5672 1.5720 0.7509 4088TIP3 H277370 10.720 5.346 1.308 0.1641 0.0493 -0.6867 4089TIP3 OH277371 3.690 1.552 12.459 -0.3881 0.2661 0.2301 4089TIP3 H177372 3.707 1.627 12.517 0.2888 0.4677 -0.2085 4089TIP3 H277373 3.614 1.579 12.408 -0.4873 0.4257 0.4565 4090TIP3 OH277374 4.931 8.935 4.227 0.0783 -0.3135 -0.0734 4090TIP3 H177375 4.929 8.916 4.320 -0.6596 -3.0944 -0.5844 4090TIP3 H277376 4.886 8.861 4.186 0.7919 0.5930 -2.6802 4091TIP3 OH277377 8.376 8.867 3.122 0.0117 -0.2289 0.3998 4091TIP3 H177378 8.319 8.834 3.053 -0.1128 -1.1911 0.9389 4091TIP3 H277379 8.317 8.886 3.195 0.1015 1.0693 0.1662 4092TIP3 OH277380 4.986 5.555 2.071 0.1951 0.4052 0.3691 4092TIP3 H177381 4.923 5.577 2.002 -0.2824 -1.2776 0.2404 4092TIP3 H277382 5.056 5.509 2.026 0.6475 0.6664 0.7971 4093TIP3 OH277383 6.395 6.567 3.900 0.2942 0.6310 -0.7485 4093TIP3 H177384 6.346 6.510 3.960 -0.3149 -0.0192 -1.8357 4093TIP3 H277385 6.378 6.530 3.814 -1.5103 3.3788 -1.7113 4094TIP3 OH277386 2.394 11.519 3.533 0.4237 -0.4591 -0.5046 4094TIP3 H177387 2.365 11.445 3.586 -2.2699 0.7946 -0.0259 4094TIP3 H277388 2.432 11.580 3.596 1.3687 -0.8392 -0.6978 4095TIP3 OH277389 1.315 5.237 2.838 0.1478 -0.1011 0.8204 4095TIP3 H177390 1.266 5.295 2.781 0.8133 -0.4205 -0.1052 4095TIP3 H277391 1.297 5.269 2.926 0.8688 1.8201 0.3299 4096TIP3 OH277392 4.600 2.658 2.887 -0.3694 0.1985 0.1384 4096TIP3 H177393 4.620 2.595 2.956 0.5076 -2.8459 -2.6463 4096TIP3 H277394 4.507 2.677 2.898 -0.5661 -1.2666 1.3327 4097TIP3 OH277395 5.968 2.285 2.225 -0.1649 -0.1387 0.0403 4097TIP3 H177396 6.006 2.347 2.164 2.1730 -1.7964 -0.3057 4097TIP3 H277397 6.013 2.302 2.308 -1.5367 0.4434 0.6990 4098TIP3 OH277398 8.922 0.764 2.707 0.4985 -0.3503 -0.2898 4098TIP3 H177399 8.899 0.745 2.616 1.0798 1.8546 -0.9431 4098TIP3 H277400 9.007 0.721 2.719 0.2678 -0.9318 -0.6537 4099TIP3 OH277401 11.708 5.061 4.066 -0.2518 -0.0331 0.0494 4099TIP3 H177402 11.743 4.995 4.126 0.0762 -0.4032 -0.5451 4099TIP3 H277403 11.784 5.112 4.039 -0.4695 0.4481 0.3172 4100TIP3 OH277404 7.251 7.491 0.671 -0.3414 -0.2647 0.8435 4100TIP3 H177405 7.335 7.478 0.715 -0.6449 -1.4133 1.1402 4100TIP3 H277406 7.202 7.411 0.692 -1.7001 0.6227 1.1150 4101TIP3 OH277407 6.217 7.420 1.312 0.0143 -0.0649 0.0200 4101TIP3 H177408 6.208 7.503 1.360 0.7843 -0.5597 1.0563 4101TIP3 H277409 6.257 7.445 1.229 0.1147 0.6334 0.2709 4102TIP3 OH277410 11.133 7.026 2.765 -0.2659 -0.0906 -0.1620 4102TIP3 H177411 11.060 7.072 2.724 0.1967 0.4408 -0.4085 4102TIP3 H277412 11.196 7.095 2.786 0.3945 -0.5948 -0.4359 4103TIP3 OH277413 1.407 10.440 11.290 -0.0510 -0.0110 -0.6327 4103TIP3 H177414 1.379 10.375 11.225 0.5065 -1.3387 0.3844 4103TIP3 H277415 1.492 10.470 11.258 0.4995 -1.0983 -0.2656 4104TIP3 OH277416 3.813 6.359 5.763 0.3854 0.1656 -0.0571 4104TIP3 H177417 3.832 6.448 5.792 0.1779 0.2871 -0.2920 4104TIP3 H277418 3.749 6.370 5.692 -0.3373 -0.2217 0.5230 4105TIP3 OH277419 4.444 4.066 4.136 0.4291 0.1229 -0.5347 4105TIP3 H177420 4.530 4.078 4.175 1.0894 -3.1191 -0.7035 4105TIP3 H277421 4.456 3.996 4.072 -2.2499 -0.1350 -0.8864 4106TIP3 OH277422 10.598 8.299 8.543 0.1392 -0.0758 -0.0246 4106TIP3 H177423 10.687 8.263 8.546 0.5114 0.8411 0.2388 4106TIP3 H277424 10.580 8.309 8.449 0.4120 -0.0278 -0.0739 4107TIP3 OH277425 0.432 4.417 1.605 -0.1571 -0.5443 0.0838 4107TIP3 H177426 0.367 4.478 1.640 -2.0037 -3.1170 1.4569 4107TIP3 H277427 0.514 4.441 1.650 -1.4243 -0.7304 2.6951 4108TIP3 OH277428 5.611 5.539 12.223 0.6672 0.3270 -0.0960 4108TIP3 H177429 5.548 5.468 12.214 0.0247 0.7109 1.1825 4108TIP3 H277430 5.685 5.501 12.271 1.0927 0.0872 -0.9133 4109TIP3 OH277431 12.199 7.529 1.416 0.1008 -0.2918 -0.2390 4109TIP3 H177432 12.174 7.457 1.358 0.4337 -2.8281 2.5209 4109TIP3 H277433 12.136 7.526 1.488 1.8119 0.2940 1.3684 4110TIP3 OH277434 0.883 0.602 1.498 0.0168 0.0619 0.1589 4110TIP3 H177435 0.950 0.550 1.541 0.3462 0.0451 -0.3649 4110TIP3 H277436 0.801 0.569 1.534 0.2477 -0.4559 0.2231 4111TIP3 OH277437 0.695 2.183 2.569 0.5249 0.1105 -0.0134 4111TIP3 H177438 0.703 2.123 2.495 0.6405 0.7399 -0.5259 4111TIP3 H277439 0.786 2.203 2.594 0.5168 1.0859 -0.7027 4112TIP3 OH277440 9.078 11.741 1.437 -0.6093 -0.2068 -0.3413 4112TIP3 H177441 9.016 11.669 1.445 -1.4378 0.4701 -0.4451 4112TIP3 H277442 9.108 11.757 1.527 -0.2261 -0.8265 -0.3500 4113TIP3 OH277443 0.860 0.992 0.702 0.0563 0.0149 0.0660 4113TIP3 H177444 0.854 1.070 0.756 0.1527 1.6046 -2.1047 4113TIP3 H277445 0.935 0.944 0.737 -1.0531 -0.1138 2.5615 4114TIP3 OH277446 11.520 8.802 0.550 0.0696 -0.4664 0.5171 4114TIP3 H177447 11.457 8.873 0.533 0.0902 -0.4304 0.5889 4114TIP3 H277448 11.539 8.810 0.643 1.7631 0.8178 0.0985 4115TIP3 OH277449 2.958 10.871 3.018 0.0513 0.0787 -0.1415 4115TIP3 H177450 3.008 10.944 2.982 0.3318 -0.1574 -0.2339 4115TIP3 H277451 2.957 10.806 2.948 -0.1842 -0.0158 -0.0521 4116TIP3 OH277452 9.789 2.493 3.314 0.0298 -0.2483 -0.0168 4116TIP3 H177453 9.818 2.570 3.266 -2.1766 1.3698 1.0395 4116TIP3 H277454 9.823 2.505 3.403 0.4883 -1.0218 -0.0755 4117TIP3 OH277455 8.260 4.575 4.444 -0.0337 -0.5685 -0.5648 4117TIP3 H177456 8.289 4.661 4.475 -0.3171 -0.8851 0.6654 4117TIP3 H277457 8.293 4.568 4.355 -2.7358 2.1640 -1.9527 4118TIP3 OH277458 1.900 3.619 1.014 0.6413 0.1109 -0.4194 4118TIP3 H177459 1.818 3.667 1.000 0.1710 -0.3465 0.6531 4118TIP3 H277460 1.950 3.676 1.072 0.1779 -0.5544 0.6672 4119TIP3 OH277461 1.367 0.708 12.409 0.1783 0.2663 -0.1410 4119TIP3 H177462 1.380 0.616 12.385 0.6974 0.6761 -1.4959 4119TIP3 H277463 1.333 0.704 12.499 0.4689 -1.2298 -0.0646 4120TIP3 OH277464 6.673 0.238 1.696 0.5931 0.2723 0.0412 4120TIP3 H177465 6.622 0.159 1.687 -0.4607 0.9097 0.2713 4120TIP3 H277466 6.611 0.309 1.680 0.9060 1.1269 2.2720 4121TIP3 OH277467 2.778 1.874 4.403 0.1484 -0.0929 0.1572 4121TIP3 H177468 2.715 1.801 4.401 0.2538 -0.2116 1.1234 4121TIP3 H277469 2.822 1.869 4.318 -1.9066 0.6706 -1.0363 4122TIP3 OH277470 3.713 1.233 10.726 0.2295 -0.0198 -0.5949 4122TIP3 H177471 3.688 1.150 10.767 0.9903 0.3463 0.6630 4122TIP3 H277472 3.785 1.210 10.667 -1.2928 -0.6558 -2.3072 4123TIP3 OH277473 9.370 2.672 2.632 -0.3577 0.2903 -0.4825 4123TIP3 H177474 9.386 2.724 2.711 -2.0451 -0.2462 0.2528 4123TIP3 H277475 9.345 2.737 2.565 -1.3221 0.5387 0.1077 4124TIP3 OH277476 6.953 0.583 10.888 -0.5633 -0.3470 0.3079 4124TIP3 H177477 7.020 0.648 10.908 -0.4455 -0.6788 1.0123 4124TIP3 H277478 6.954 0.576 10.793 0.5472 -0.4985 0.3174 4125TIP3 OH277479 5.279 6.701 0.970 0.1738 0.3938 -0.2523 4125TIP3 H177480 5.212 6.725 0.905 -0.0549 0.6302 0.0699 4125TIP3 H277481 5.240 6.629 1.019 1.1285 -1.1779 -1.6752 4126TIP3 OH277482 6.440 3.457 5.216 -0.2541 -0.0005 0.1511 4126TIP3 H177483 6.416 3.394 5.148 -0.4089 -0.9809 1.0922 4126TIP3 H277484 6.524 3.425 5.250 1.2635 2.0286 -1.4307 4127TIP3 OH277485 6.963 2.389 3.532 0.3291 0.2055 0.2762 4127TIP3 H177486 6.996 2.301 3.551 -0.8709 -0.5948 -1.0770 4127TIP3 H277487 6.968 2.396 3.436 -3.0727 0.0455 -0.0619 4128TIP3 OH277488 4.828 1.998 0.491 -0.0482 -0.1476 0.0521 4128TIP3 H177489 4.832 1.904 0.510 2.9651 0.0232 0.7127 4128TIP3 H277490 4.756 2.006 0.428 0.8126 -3.1920 -1.5409 4129TIP3 OH277491 11.693 3.973 1.625 0.2900 -0.0795 0.6370 4129TIP3 H177492 11.598 3.983 1.622 0.3853 0.4994 -1.6991 4129TIP3 H277493 11.708 3.878 1.619 -0.1199 -0.0443 -1.4288 4130TIP3 OH277494 4.215 1.358 2.809 -0.1360 -0.0755 0.6218 4130TIP3 H177495 4.204 1.263 2.812 0.5616 -0.1911 -0.0766 4130TIP3 H277496 4.304 1.371 2.776 -0.3684 0.8190 0.3086 4131TIP3 OH277497 6.864 11.458 8.954 0.3264 -0.7341 0.0690 4131TIP3 H177498 6.885 11.366 8.973 0.9165 -0.6249 -0.0325 4131TIP3 H277499 6.947 11.504 8.963 0.2379 -0.3640 -0.8374 4132TIP3 OH277500 9.594 7.396 10.164 -0.2166 0.5996 -0.7014 4132TIP3 H177501 9.584 7.335 10.237 -0.2923 -0.5507 -1.6306 4132TIP3 H277502 9.573 7.482 10.201 2.8077 0.5835 1.4344 4133TIP3 OH277503 4.572 0.555 1.530 0.2406 0.0218 0.2511 4133TIP3 H177504 4.606 0.573 1.618 -0.0095 3.1071 -0.1621 4133TIP3 H277505 4.602 0.629 1.478 -1.8115 -0.3782 -1.6271 4134TIP3 OH277506 4.256 0.259 4.164 0.2522 -0.3335 0.0811 4134TIP3 H177507 4.314 0.232 4.235 0.8263 1.5970 0.3744 4134TIP3 H277508 4.211 0.337 4.196 -2.4397 -1.6343 -0.1972 4135TIP3 OH277509 7.882 0.841 2.914 0.6444 -0.2733 -0.2374 4135TIP3 H177510 7.968 0.821 2.951 1.3545 -0.3254 -1.8124 4135TIP3 H277511 7.857 0.762 2.865 -0.5404 -0.4396 0.5971 4136TIP3 OH277512 7.435 4.510 10.578 0.0792 -0.5347 -0.1617 4136TIP3 H177513 7.477 4.587 10.618 0.7151 -0.5387 -0.7927 4136TIP3 H277514 7.507 4.464 10.535 -0.2401 -1.6916 0.5153 4137TIP3 OH277515 4.597 11.845 3.252 -0.0829 -0.1245 -0.8029 4137TIP3 H177516 4.619 11.755 3.278 1.1123 0.2909 -0.2937 4137TIP3 H277517 4.618 11.898 3.329 -0.8777 0.5801 -1.0620 4138TIP3 OH277518 4.662 12.229 5.074 -0.4621 -0.5844 -0.6227 4138TIP3 H177519 4.693 12.160 5.133 -0.1830 -0.1004 -0.1876 4138TIP3 H277520 4.728 12.233 5.005 -0.5733 -0.8746 -0.7456 4139TIP3 OH277521 10.567 5.328 13.243 -0.4083 -0.0864 -0.5228 4139TIP3 H177522 10.598 5.269 13.174 0.9143 -0.2576 0.1899 4139TIP3 H277523 10.637 5.327 13.308 -1.3930 0.5058 0.5693 4140TIP3 OH277524 11.928 5.324 10.253 0.5631 0.1399 -0.3607 4140TIP3 H177525 11.985 5.345 10.179 1.0114 -1.7480 -0.6053 4140TIP3 H277526 11.867 5.259 10.219 -0.9943 1.2146 0.2393 4141TIP3 OH277527 5.646 10.281 2.123 -0.1188 -0.3448 0.2818 4141TIP3 H177528 5.553 10.299 2.136 0.1670 0.4246 1.4094 4141TIP3 H277529 5.687 10.302 2.207 0.9327 -1.7340 0.1497 4142TIP3 OH277530 12.068 2.698 0.059 0.0278 0.1479 -1.2520 4142TIP3 H177531 12.068 2.661 14.204 -2.8684 -2.4416 -0.3787 4142TIP3 H277532 12.070 2.622 0.117 1.8886 1.7664 0.9888 4143TIP3 OH277533 4.971 11.437 11.434 0.1609 -0.2166 0.0567 4143TIP3 H177534 4.948 11.362 11.489 0.8409 -1.2394 -1.0117 4143TIP3 H277535 5.062 11.456 11.457 0.4448 -0.6417 -0.6762 4144TIP3 OH277536 11.107 6.944 0.715 0.9500 0.0123 0.6256 4144TIP3 H177537 11.043 6.955 0.786 1.2423 -0.7228 1.0166 4144TIP3 H277538 11.165 6.875 0.747 0.7081 -0.7823 -0.6072 4145TIP3 OH277539 8.744 11.405 3.914 -0.0184 0.3420 -0.5411 4145TIP3 H177540 8.730 11.495 3.944 -0.0326 0.3378 -0.5359 4145TIP3 H277541 8.732 11.351 3.992 -1.3779 0.2127 -0.8131 4146TIP3 OH277542 4.414 5.073 10.971 -0.3572 -0.2842 0.7940 4146TIP3 H177543 4.377 5.016 11.038 -1.1899 -0.3798 0.2621 4146TIP3 H277544 4.352 5.145 10.963 -1.0676 -1.0329 -0.9248 4147TIP3 OH277545 2.898 12.134 0.815 -0.5673 0.1673 -0.0115 4147TIP3 H177546 2.964 12.080 0.860 0.4948 0.6757 -0.9196 4147TIP3 H277547 2.826 12.073 0.797 1.0407 -1.2928 -1.9712 4148TIP3 OH277548 6.475 9.737 10.167 -0.4012 0.1113 0.0827 4148TIP3 H177549 6.509 9.761 10.080 -2.2828 -1.7266 -1.2550 4148TIP3 H277550 6.397 9.792 10.178 0.6117 1.3914 1.3424 4149TIP3 OH277551 6.089 8.708 2.351 -0.3017 0.3738 0.1980 4149TIP3 H177552 6.067 8.773 2.418 -0.4860 0.7189 -0.1936 4149TIP3 H277553 6.007 8.660 2.337 -0.5507 0.9890 -0.5255 4150TIP3 OH277554 7.470 1.076 10.145 0.1096 -0.3370 -0.5045 4150TIP3 H177555 7.429 0.989 10.147 0.5097 -0.5192 -0.0518 4150TIP3 H277556 7.539 1.068 10.079 -0.7807 0.0702 -1.5190 4151TIP3 OH277557 6.113 11.040 12.290 0.3854 0.7317 0.1894 4151TIP3 H177558 6.087 10.950 12.270 -0.3583 0.9940 -0.0562 4151TIP3 H277559 6.185 11.030 12.353 0.0238 -0.0255 0.5028 4152TIP3 OH277560 3.478 5.902 12.019 -0.2432 0.1431 -0.0711 4152TIP3 H177561 3.544 5.939 12.078 -0.7139 1.7343 -0.5211 4152TIP3 H277562 3.396 5.943 12.045 -1.1337 -1.9163 0.5700 4153TIP3 OH277563 12.222 8.809 4.428 0.2391 -0.1786 -0.6129 4153TIP3 H177564 12.178 8.881 4.382 1.6901 1.0393 -0.1850 4153TIP3 H277565 12.239 8.843 4.516 1.3002 -0.8916 -0.5143 4154TIP3 OH277566 7.876 8.936 13.657 -0.0328 0.0672 -0.3414 4154TIP3 H177567 7.957 8.941 13.606 0.2791 1.4536 0.2486 4154TIP3 H277568 7.848 9.027 13.667 0.5298 0.0052 2.8829 4155TIP3 OH277569 9.677 8.019 2.806 -0.1218 0.2149 -0.5809 4155TIP3 H177570 9.704 7.979 2.724 0.2576 0.9644 -0.8306 4155TIP3 H277571 9.584 8.036 2.796 0.0312 0.7719 -1.0503 4156TIP3 OH277572 8.501 1.342 1.631 -0.1115 -0.5131 0.5734 4156TIP3 H177573 8.530 1.251 1.638 -1.7527 -1.1590 -0.5643 4156TIP3 H277574 8.476 1.353 1.540 0.7274 1.3263 0.5209 4157TIP3 OH277575 10.165 0.651 4.486 -0.1957 0.1271 0.2199 4157TIP3 H177576 10.254 0.616 4.491 -1.3464 -3.1289 0.2897 4157TIP3 H277577 10.174 0.744 4.506 3.0672 -0.2681 1.0525 4158TIP3 OH277578 10.497 6.146 1.704 -0.3740 0.5036 -0.5955 4158TIP3 H177579 10.540 6.209 1.646 -0.9346 0.5954 -0.9240 4158TIP3 H277580 10.433 6.198 1.752 -1.5236 0.0308 -1.5686 4159TIP3 OH277581 0.231 11.438 12.609 0.4289 -0.3925 0.0529 4159TIP3 H177582 0.187 11.373 12.665 0.8290 0.2200 1.1077 4159TIP3 H277583 0.279 11.494 12.670 -0.0330 0.9997 -0.8105 4160TIP3 OH277584 9.941 8.637 2.126 0.0046 0.0502 -0.3581 4160TIP3 H177585 9.897 8.623 2.211 0.1998 1.9737 0.1099 4160TIP3 H277586 10.034 8.632 2.146 0.0799 1.4676 -0.2170 4161TIP3 OH277587 7.855 0.511 1.123 0.5973 -0.0686 0.0762 4161TIP3 H177588 7.931 0.460 1.097 0.0961 -0.4305 -0.7382 4161TIP3 H277589 7.789 0.490 1.056 -1.2843 -2.2497 2.4265 4162TIP3 OH277590 3.616 0.997 2.449 -0.5920 0.2487 0.2466 4162TIP3 H177591 3.574 0.956 2.524 -0.8132 0.2721 0.1375 4162TIP3 H277592 3.616 1.090 2.469 -1.0227 0.2945 0.0341 4163TIP3 OH277593 1.366 3.392 9.692 0.0848 0.0379 -0.1455 4163TIP3 H177594 1.324 3.341 9.761 0.8014 -0.1129 0.1951 4163TIP3 H277595 1.442 3.431 9.735 -0.4774 1.4436 -0.3883 4164TIP3 OH277596 6.107 6.490 9.513 0.3150 -0.5441 -0.2956 4164TIP3 H177597 6.106 6.439 9.594 -1.4941 -0.5230 -0.2702 4164TIP3 H277598 6.023 6.471 9.472 0.7692 0.2711 -1.6553 4165TIP3 OH277599 7.252 4.005 14.232 -0.0178 -0.0323 -0.1008 4165TIP3 H177600 7.283 3.929 14.183 -1.2812 -0.3138 -0.4878 4165TIP3 H277601 7.173 4.034 14.186 -0.1563 0.8635 0.6571 4166TIP3 OH277602 12.183 10.277 5.043 -0.2149 -0.2962 0.8870 4166TIP3 H177603 0.002 10.310 5.085 -0.0464 1.9063 -0.9518 4166TIP3 H277604 12.206 10.189 5.014 1.1403 -0.1495 1.4342 4167TIP3 OH277605 9.422 2.394 0.606 0.1046 -0.0764 0.1922 4167TIP3 H177606 9.386 2.305 0.613 -1.5079 0.5812 0.9095 4167TIP3 H277607 9.469 2.406 0.688 0.1088 -0.1849 0.2068 4168TIP3 OH277608 0.112 6.165 4.403 0.5200 0.4300 -0.1693 4168TIP3 H177609 0.190 6.121 4.369 0.1909 -1.1752 1.0258 4168TIP3 H277610 0.143 6.216 4.477 0.6585 0.9829 -0.6045 4169TIP3 OH277611 9.926 9.605 2.558 0.0693 0.0595 0.0942 4169TIP3 H177612 9.978 9.597 2.479 -0.3373 0.2773 -0.2004 4169TIP3 H277613 9.835 9.602 2.528 -0.1528 2.8460 0.2142 4170TIP3 OH277614 6.726 9.632 8.997 0.9528 0.4608 0.7414 4170TIP3 H177615 6.737 9.537 9.001 -0.8922 0.0933 -1.2492 4170TIP3 H277616 6.740 9.655 8.906 -3.2999 1.2972 0.0823 4171TIP3 OH277617 3.521 7.740 3.932 0.1509 0.0761 0.4061 4171TIP3 H177618 3.510 7.663 3.877 -0.3644 0.5135 -0.1144 4171TIP3 H277619 3.485 7.713 4.017 -0.7694 -0.0143 0.0057 4172TIP3 OH277620 10.244 4.414 0.202 0.3385 -0.0805 -0.5699 4172TIP3 H177621 10.251 4.472 0.126 -0.8934 -1.0136 -1.4576 4172TIP3 H277622 10.322 4.432 0.254 1.5277 0.1808 -2.3602 4173TIP3 OH277623 4.639 11.663 10.142 0.1686 0.1079 -0.1878 4173TIP3 H177624 4.593 11.599 10.196 -2.4505 1.3340 -0.7991 4173TIP3 H277625 4.579 11.682 10.070 1.3734 2.3120 -0.7267 4174TIP3 OH277626 12.038 11.474 4.654 0.0514 0.4937 0.2480 4174TIP3 H177627 11.965 11.495 4.711 0.7579 1.1656 0.9351 4174TIP3 H277628 12.048 11.551 4.598 -0.2352 0.0983 -0.3611 4175TIP3 OH277629 11.259 9.704 3.666 1.0365 -0.5566 0.3629 4175TIP3 H177630 11.341 9.672 3.627 0.6065 -1.2606 0.0159 4175TIP3 H277631 11.235 9.637 3.730 0.8589 -0.2282 0.6428 4176TIP3 OH277632 4.549 3.537 13.334 -0.2029 0.3434 0.6054 4176TIP3 H177633 4.484 3.569 13.396 -0.5565 0.9279 -0.0524 4176TIP3 H277634 4.609 3.484 13.387 -0.7241 0.4983 1.3654 4177TIP3 OH277635 4.352 0.791 10.492 0.4096 0.4059 0.4778 4177TIP3 H177636 4.326 0.779 10.401 0.4451 0.0160 0.5187 4177TIP3 H277637 4.446 0.775 10.493 0.3722 0.1895 0.6213 4178TIP3 OH277638 0.368 10.623 9.931 0.0630 -0.0445 -0.3682 4178TIP3 H177639 0.379 10.647 9.839 0.0761 2.4949 0.2470 4178TIP3 H277640 0.434 10.555 9.945 -2.1416 -3.0809 -3.0167 4179TIP3 OH277641 2.124 2.195 10.245 -0.3042 0.3381 -0.0679 4179TIP3 H177642 2.089 2.285 10.248 -1.8136 -0.2139 -0.3353 4179TIP3 H277643 2.106 2.166 10.155 3.6904 1.0708 -1.2754 4180TIP3 OH277644 6.124 9.890 11.380 0.2781 -0.0230 0.4076 4180TIP3 H177645 6.112 9.846 11.465 0.9617 -0.3573 0.3344 4180TIP3 H277646 6.082 9.975 11.392 -0.1357 -0.2870 0.8973 4181TIP3 OH277647 7.479 10.532 4.376 0.0216 0.2597 -0.5887 4181TIP3 H177648 7.510 10.619 4.349 -1.0491 1.3855 1.4952 4181TIP3 H277649 7.544 10.503 4.440 0.0001 -0.1736 -0.7592 4182TIP3 OH277650 5.350 8.834 4.395 -0.3882 0.0819 0.4258 4182TIP3 H177651 5.420 8.894 4.369 0.7691 -1.0947 0.7274 4182TIP3 H277652 5.340 8.847 4.489 -0.5850 0.2482 0.3834 4183TIP3 OH277653 2.158 0.786 13.024 0.4285 -0.0242 0.2614 4183TIP3 H177654 2.189 0.783 12.934 -3.3946 -1.2490 -1.1912 4183TIP3 H277655 2.185 0.702 13.062 -0.0265 -0.5644 -0.5759 4184TIP3 OH277656 3.943 9.122 11.631 0.0418 -0.5074 0.3107 4184TIP3 H177657 3.853 9.131 11.598 -0.1677 0.4247 1.1033 4184TIP3 H277658 3.938 9.053 11.697 0.1883 -1.3770 -0.5476 4185TIP3 OH277659 10.073 1.452 2.117 -0.4070 -0.1381 0.4238 4185TIP3 H177660 10.102 1.438 2.027 -1.3057 -0.3779 0.1614 4185TIP3 H277661 10.063 1.546 2.126 -1.7511 -0.1897 -0.2129 4186TIP3 OH277662 10.486 9.698 11.732 0.3170 0.3667 -0.0257 4186TIP3 H177663 10.492 9.631 11.664 -2.8158 -0.8737 0.7403 4186TIP3 H277664 10.459 9.650 11.810 0.4652 2.1957 1.2017 4187TIP3 OH277665 9.818 12.230 11.732 0.3293 -0.0042 0.0711 4187TIP3 H177666 9.902 12.242 11.778 0.6527 1.5082 -0.8360 4187TIP3 H277667 9.752 12.257 11.796 0.7675 1.8931 -0.1956 4188TIP3 OH277668 4.764 3.482 2.159 0.4495 0.0312 -0.2544 4188TIP3 H177669 4.702 3.531 2.213 -0.0909 -1.7635 0.8296 4188TIP3 H277670 4.730 3.490 2.070 0.3144 1.4988 -0.0900 4189TIP3 OH277671 3.245 7.827 9.474 -0.8520 0.4735 0.3767 4189TIP3 H177672 3.154 7.797 9.471 -0.9404 0.7771 -0.1202 4189TIP3 H277673 3.266 7.849 9.383 0.1881 -0.9421 0.2369 4190TIP3 OH277674 0.264 0.334 5.257 -0.2826 0.3267 0.1758 4190TIP3 H177675 0.230 0.244 5.253 -0.9815 0.5876 0.1172 4190TIP3 H277676 0.351 0.325 5.296 -0.6520 -0.2968 0.8698 4191TIP3 OH277677 0.796 11.483 12.175 0.4872 -0.7048 -0.5391 4191TIP3 H177678 0.790 11.440 12.261 -2.2796 -0.2184 -0.3977 4191TIP3 H277679 0.827 11.415 12.116 0.0449 -1.7619 0.4139 4192TIP3 OH277680 8.694 9.996 3.707 -0.0022 -0.2856 -0.3180 4192TIP3 H177681 8.771 9.980 3.762 -2.0040 -1.9765 2.2136 4192TIP3 H277682 8.698 9.928 3.640 0.2483 -0.9065 0.3189 4193TIP3 OH277683 8.692 9.822 1.140 -0.0668 0.0677 0.0303 4193TIP3 H177684 8.655 9.769 1.210 0.7652 0.0094 0.4438 4193TIP3 H277685 8.674 9.772 1.060 0.2090 -0.5716 0.3550 4194TIP3 OH277686 7.053 7.914 9.225 -1.1157 -0.1499 -0.1582 4194TIP3 H177687 7.119 7.981 9.211 -0.4120 -0.7466 0.2644 4194TIP3 H277688 6.973 7.952 9.188 -0.4161 0.3361 -1.2307 4195TIP3 OH277689 6.693 8.045 1.179 0.4905 -0.0639 -0.1558 4195TIP3 H177690 6.695 7.952 1.201 1.0941 0.1112 0.5874 4195TIP3 H277691 6.603 8.062 1.152 0.1602 -0.6831 0.5238 4196TIP3 OH277692 11.105 11.158 2.715 -0.7465 -0.5467 0.2737 4196TIP3 H177693 11.055 11.204 2.782 -1.7848 -0.5805 -0.4458 4196TIP3 H277694 11.159 11.226 2.674 -0.4310 -0.4491 0.8371 4197TIP3 OH277695 10.770 11.327 1.791 -0.1260 0.5432 0.1173 4197TIP3 H177696 10.825 11.295 1.863 -2.6082 -1.4704 1.2878 4197TIP3 H277697 10.743 11.415 1.819 0.7662 0.6899 0.5488 4198TIP3 OH277698 12.065 9.947 13.118 -0.1237 -0.3760 0.5058 4198TIP3 H177699 12.073 9.938 13.213 2.7154 0.8004 0.4755 4198TIP3 H277700 12.088 10.039 13.101 0.3976 -0.8195 -1.3630 4199TIP3 OH277701 3.303 8.181 0.089 0.6487 -0.0708 -0.2976 4199TIP3 H177702 3.322 8.248 0.154 0.9234 -0.0643 -0.3818 4199TIP3 H277703 3.350 8.104 0.119 0.3135 -0.2319 -0.1893 4200TIP3 OH277704 10.222 6.660 1.105 0.0677 -0.1696 1.1183 4200TIP3 H177705 10.279 6.587 1.133 0.7187 0.6528 2.0147 4200TIP3 H277706 10.159 6.619 1.046 1.9397 -1.0309 -0.3875 4201TIP3 OH277707 10.882 2.736 13.210 -0.1823 -0.6144 0.1657 4201TIP3 H177708 10.885 2.766 13.301 -0.2938 -0.1180 0.0113 4201TIP3 H277709 10.908 2.644 13.214 -2.2078 -1.2071 0.9606 4202TIP3 OH277710 10.657 6.351 11.423 -0.2503 0.2023 -0.4069 4202TIP3 H177711 10.565 6.325 11.415 -0.2759 0.0516 0.3022 4202TIP3 H277712 10.654 6.445 11.439 -0.4070 -0.0972 1.6051 4203TIP3 OH277713 6.326 2.688 10.207 -0.0765 -0.1436 0.1311 4203TIP3 H177714 6.394 2.674 10.141 0.7688 1.3286 0.6331 4203TIP3 H277715 6.331 2.611 10.263 0.5516 -0.4807 -0.3648 4204TIP3 OH277716 4.694 2.599 2.306 0.3423 -0.0123 -0.3413 4204TIP3 H177717 4.704 2.509 2.334 0.7515 0.2393 0.3322 4204TIP3 H277718 4.761 2.648 2.354 -1.0736 0.9564 0.7359 4205TIP3 OH277719 5.734 4.807 13.150 -0.4739 -0.1892 -0.7565 4205TIP3 H177720 5.720 4.746 13.222 -1.2640 -0.9334 -1.5046 4205TIP3 H277721 5.795 4.872 13.184 1.0935 -1.8718 -0.1809 4206TIP3 OH277722 4.641 3.006 0.630 0.1148 0.0891 0.1936 4206TIP3 H177723 4.736 3.015 0.618 -0.1098 1.4896 -0.8185 4206TIP3 H277724 4.610 2.973 0.545 -0.3218 -0.1986 0.4645 4207TIP3 OH277725 1.070 10.519 13.533 0.1833 0.9316 0.2386 4207TIP3 H177726 1.142 10.527 13.596 2.0194 -0.3057 -1.5743 4207TIP3 H277727 1.111 10.532 13.448 -1.8703 0.6692 -0.8582 4208TIP3 OH277728 6.475 9.746 0.193 -0.2077 -0.0030 -0.4298 4208TIP3 H177729 6.524 9.786 0.121 -1.0906 -0.8320 -1.5206 4208TIP3 H277730 6.389 9.786 0.189 0.2464 1.2924 1.3537 4209TIP3 OH277731 11.007 11.328 11.856 -0.7597 0.4204 -0.6515 4209TIP3 H177732 11.063 11.406 11.859 -0.1625 -0.0126 -0.3795 4209TIP3 H277733 11.045 11.274 11.787 0.1587 -0.6038 0.6085 4210TIP3 OH277734 3.950 5.641 4.426 -0.2448 -0.1585 -0.0408 4210TIP3 H177735 4.028 5.680 4.466 -1.2769 0.8384 1.0878 4210TIP3 H277736 3.978 5.554 4.397 1.2011 0.0756 0.5934 4211TIP3 OH277737 10.815 12.052 10.502 0.2875 0.4502 0.1626 4211TIP3 H177738 10.737 12.038 10.557 0.6862 -0.4609 0.4992 4211TIP3 H277739 10.864 11.971 10.508 0.4951 0.4517 -1.3144 4212TIP3 OH277740 3.879 2.360 5.714 -0.1267 -0.2237 0.2286 4212TIP3 H177741 3.889 2.299 5.641 -0.4281 -0.6197 0.5086 4212TIP3 H277742 3.837 2.437 5.676 3.3322 1.3074 -0.8825 4213TIP3 OH277743 5.834 6.705 13.585 0.0045 -0.3532 0.2886 4213TIP3 H177744 5.894 6.726 13.656 2.1020 -0.6699 -1.2994 4213TIP3 H277745 5.859 6.763 13.513 -1.2647 -0.8569 -0.6135 4214TIP3 OH277746 3.539 2.989 13.843 -0.1256 0.0807 0.3276 4214TIP3 H177747 3.469 3.054 13.832 0.1843 0.4920 0.7423 4214TIP3 H277748 3.526 2.927 13.771 -0.8318 0.2295 0.3202 4215TIP3 OH277749 0.102 8.130 1.043 -0.0118 -0.2992 -0.1426 4215TIP3 H177750 0.008 8.145 1.034 0.1761 0.8084 -0.3594 4215TIP3 H277751 0.142 8.217 1.036 0.8538 -0.4018 2.3390 4216TIP3 OH277752 9.378 8.029 13.049 0.0677 -0.4791 0.3445 4216TIP3 H177753 9.395 8.065 12.962 1.8166 -1.1044 0.3730 4216TIP3 H277754 9.343 7.942 13.032 -2.7667 0.5769 0.2912 4217TIP3 OH277755 2.298 6.075 11.209 -0.0772 0.0162 0.3568 4217TIP3 H177756 2.232 6.144 11.207 1.4954 1.5708 -1.3053 4217TIP3 H277757 2.298 6.037 11.121 0.3700 -0.8447 0.7089 4218TIP3 OH277758 1.244 1.408 0.261 0.0482 0.4247 0.3214 4218TIP3 H177759 1.285 1.493 0.247 -0.1571 0.4398 -0.2218 4218TIP3 H277760 1.293 1.348 0.205 0.1349 0.2027 0.6342 4219TIP3 OH277761 9.623 6.399 14.209 -0.1665 -0.4056 0.3613 4219TIP3 H177762 9.586 6.487 14.217 -0.1746 -0.3721 0.0047 4219TIP3 H277763 9.597 6.371 14.121 -1.1629 -1.2288 0.8890 4220TIP3 OH277764 5.791 10.669 0.677 -0.9618 0.4383 -0.0145 4220TIP3 H177765 5.879 10.635 0.693 -0.7958 -0.2031 -1.9954 4220TIP3 H277766 5.733 10.599 0.707 -0.7338 0.1197 -0.3054 4221TIP3 OH277767 5.554 5.662 0.747 0.1284 -0.0396 -0.5436 4221TIP3 H177768 5.626 5.682 0.806 -0.4047 0.3703 -0.0102 4221TIP3 H277769 5.512 5.585 0.786 -0.4391 0.4441 -0.1788 4222TIP3 OH277770 6.562 0.965 11.008 0.2944 0.2611 0.0078 4222TIP3 H177771 6.552 1.053 11.044 -0.1027 0.1531 0.1697 4222TIP3 H277772 6.475 0.927 11.012 0.3816 0.0035 -0.4497 4223TIP3 OH277773 4.378 8.321 13.602 -0.0670 0.0959 -0.2847 4223TIP3 H177774 4.332 8.244 13.635 1.2185 0.5608 2.9676 4223TIP3 H277775 4.445 8.285 13.543 0.8279 -1.3898 1.5433 4224TIP3 OH277776 11.801 10.569 12.847 0.1300 0.0770 -0.7297 4224TIP3 H177777 11.880 10.622 12.854 0.0905 0.0259 0.3581 4224TIP3 H277778 11.748 10.613 12.780 0.8519 0.4017 -1.0945 4225TIP3 OH277779 4.502 12.033 4.622 0.4032 0.0538 -0.2477 4225TIP3 H177780 4.547 11.989 4.550 -1.1552 -0.1459 -1.1387 4225TIP3 H277781 4.570 12.084 4.665 1.3416 0.3563 -2.0045 4226TIP3 OH277782 6.697 9.865 10.338 -0.2982 0.0814 -0.1066 4226TIP3 H177783 6.764 9.905 10.282 0.5382 0.1600 0.9144 4226TIP3 H277784 6.630 9.835 10.277 0.2255 0.8360 -1.0915 4227TIP3 OH277785 8.355 8.387 1.872 0.1354 0.4414 -0.0176 4227TIP3 H177786 8.262 8.382 1.850 0.5667 0.5741 -2.1167 4227TIP3 H277787 8.375 8.481 1.868 0.6093 0.3174 -0.8999 4228TIP3 OH277788 6.963 11.969 1.579 -0.5286 -0.0906 -0.1092 4228TIP3 H177789 7.035 11.908 1.594 0.2615 0.6339 -0.8504 4228TIP3 H277790 6.918 11.975 1.663 -0.6787 -1.7542 -0.0486 4229TIP3 OH277791 3.049 8.991 2.371 0.3781 -0.3569 -0.7362 4229TIP3 H177792 3.134 9.032 2.384 -0.1793 1.2885 -2.0329 4229TIP3 H277793 3.010 9.037 2.297 -2.0778 -0.3644 0.4501 4230TIP3 OH277794 5.744 2.975 0.931 -0.1595 -0.1571 -0.3504 4230TIP3 H177795 5.715 3.047 0.988 0.1608 0.4991 -0.9950 4230TIP3 H277796 5.676 2.908 0.942 -1.7969 1.1957 -1.5549 4231TIP3 OH277797 1.967 4.271 12.007 0.3200 -0.9390 0.3197 4231TIP3 H177798 2.034 4.203 12.010 0.1507 -1.0836 1.8442 4231TIP3 H277799 1.884 4.223 12.011 0.1026 -0.7526 -1.3508 4232TIP3 OH277800 9.624 6.318 1.165 0.4095 -0.1719 -0.1913 4232TIP3 H177801 9.692 6.287 1.105 0.6860 -0.8656 0.4703 4232TIP3 H277802 9.666 6.389 1.214 0.6629 -0.6019 0.2192 4233TIP3 OH277803 6.225 10.926 13.538 0.2412 -0.6155 0.6842 4233TIP3 H177804 6.292 10.953 13.601 0.1014 0.2067 0.4966 4233TIP3 H277805 6.271 10.927 13.454 -0.3586 1.4849 0.3263 4234TIP3 OH277806 9.567 11.666 5.054 -0.1890 0.0138 -0.0810 4234TIP3 H177807 9.642 11.686 5.110 -0.2535 0.5752 -0.1960 4234TIP3 H277808 9.522 11.750 5.043 -0.3234 -0.1485 -0.7628 4235TIP3 OH277809 3.503 3.301 3.999 -0.2245 -0.1208 0.9280 4235TIP3 H177810 3.545 3.364 4.058 -0.0651 1.3394 -0.6794 4235TIP3 H277811 3.564 3.294 3.925 -1.3769 -0.3380 -0.0190 4236TIP3 OH277812 8.319 10.938 12.243 -0.3131 0.5431 -0.1035 4236TIP3 H177813 8.379 10.983 12.183 0.0505 -0.5020 -0.5498 4236TIP3 H277814 8.232 10.953 12.206 -0.1657 0.6245 -0.4219 4237TIP3 OH277815 1.320 5.791 11.636 -0.0292 -0.2017 0.1591 4237TIP3 H177816 1.344 5.802 11.544 -1.4184 -0.3054 -0.2391 4237TIP3 H277817 1.296 5.879 11.665 -0.9643 -0.3945 0.0003 4238TIP3 OH277818 3.348 0.478 1.857 -0.1567 -0.2330 0.3525 4238TIP3 H177819 3.388 0.545 1.913 0.3302 0.6712 -1.0383 4238TIP3 H277820 3.372 0.395 1.898 0.6141 0.3891 1.1983 4239TIP3 OH277821 1.977 10.149 3.105 -0.4266 -0.5604 0.2023 4239TIP3 H177822 1.941 10.237 3.096 -3.0802 -1.3535 2.0782 4239TIP3 H277823 2.066 10.163 3.138 -0.9358 1.4015 0.8695 4240TIP3 OH277824 5.448 4.952 8.922 0.2381 0.3252 -0.1281 4240TIP3 H177825 5.374 4.906 8.962 -0.1300 0.5848 -0.5064 4240TIP3 H277826 5.439 4.937 8.828 -0.5896 2.1543 -0.3845 4241TIP3 OH277827 0.585 2.061 12.736 0.1381 -0.0862 0.6542 4241TIP3 H177828 0.497 2.077 12.769 0.2868 1.8443 0.2848 4241TIP3 H277829 0.642 2.114 12.792 0.6696 1.1722 -0.9704 4242TIP3 OH277830 4.849 1.353 11.062 -0.1342 0.8352 0.0539 4242TIP3 H177831 4.786 1.418 11.091 -2.4919 -0.3769 -1.9794 4242TIP3 H277832 4.825 1.272 11.108 -0.2351 0.3036 -0.9052 4243TIP3 OH277833 0.130 8.069 0.675 -0.2459 0.4589 0.4020 4243TIP3 H177834 0.072 7.995 0.690 0.5516 -0.1238 0.6950 4243TIP3 H277835 0.079 8.131 0.623 -0.3446 -1.0719 -1.3985 4244TIP3 OH277836 7.774 10.259 4.959 -0.1418 -0.4516 -0.2548 4244TIP3 H177837 7.812 10.172 4.947 -0.0381 -0.3955 -0.3469 4244TIP3 H277838 7.701 10.246 5.019 1.5612 -0.1813 1.9933 4245TIP3 OH277839 0.316 12.251 13.938 -0.2836 0.0496 0.4586 4245TIP3 H177840 0.374 0.062 13.962 -0.3542 0.1586 0.3028 4245TIP3 H277841 0.292 0.007 13.847 -1.7274 0.8025 0.9556 4246TIP3 OH277842 7.771 9.683 10.927 1.1899 -0.4573 0.2889 4246TIP3 H177843 7.685 9.724 10.932 0.9002 -0.6950 -1.8098 4246TIP3 H277844 7.825 9.732 10.989 -0.1619 0.4273 0.8098 4247TIP3 OH277845 7.484 12.023 11.648 0.0368 0.7799 0.0189 4247TIP3 H177846 7.466 12.016 11.554 -0.7798 2.1970 0.0350 4247TIP3 H277847 7.463 11.937 11.683 2.5863 -0.5570 -1.4017 4248TIP3 OH277848 3.161 3.074 11.051 -0.3954 -0.2009 0.5343 4248TIP3 H177849 3.253 3.099 11.056 -0.6917 0.7610 1.6790 4248TIP3 H277850 3.115 3.144 11.098 -1.5199 -1.7114 1.7615 4249TIP3 OH277851 10.152 4.701 11.678 0.2283 0.2496 -0.1332 4249TIP3 H177852 10.239 4.714 11.716 -0.0745 2.9296 -0.1269 4249TIP3 H277853 10.123 4.790 11.655 -1.9107 -0.7254 -1.4712 4250TIP3 OH277854 6.651 1.701 1.799 -0.7448 -0.3922 -0.4263 4250TIP3 H177855 6.608 1.692 1.884 -2.0435 0.1362 -0.9958 4250TIP3 H277856 6.698 1.784 1.805 -1.9420 0.3289 -0.6584 4251TIP3 OH277857 4.483 3.039 12.867 0.3301 -0.0552 -0.0932 4251TIP3 H177858 4.553 2.981 12.838 0.1453 0.5096 -1.8245 4251TIP3 H277859 4.406 2.982 12.874 0.3930 -0.2345 -0.7447 4252TIP3 OH277860 5.564 3.184 11.778 0.2545 -0.0485 0.1871 4252TIP3 H177861 5.488 3.170 11.722 1.3749 -0.3466 -1.3176 4252TIP3 H277862 5.545 3.134 11.857 -2.1771 1.8539 0.9229 4253TIP3 OH277863 2.326 2.917 1.935 -0.0558 -0.0531 -0.1535 4253TIP3 H177864 2.409 2.956 1.907 -0.2146 0.6572 0.3383 4253TIP3 H277865 2.343 2.884 2.023 0.2415 -1.6574 -0.7642 4254TIP3 OH277866 10.832 9.227 13.906 0.1490 -0.4591 0.0981 4254TIP3 H177867 10.818 9.286 13.831 0.1362 1.5195 1.5658 4254TIP3 H277868 10.784 9.148 13.883 -0.9361 0.5608 -1.4359 4255TIP3 OH277869 3.695 9.561 3.955 -0.2271 0.4630 0.0849 4255TIP3 H177870 3.623 9.553 4.018 0.1279 0.9384 0.5532 4255TIP3 H277871 3.724 9.652 3.962 0.1004 0.4064 -0.4547 4256TIP3 OH277872 0.605 0.464 12.269 -1.0892 0.1285 -0.2133 4256TIP3 H177873 0.670 0.435 12.205 0.0145 0.6456 0.6385 4256TIP3 H277874 0.656 0.511 12.335 -2.4978 1.7705 -0.2324 4257TIP3 OH277875 10.386 8.998 2.966 0.1588 0.0639 -0.3310 4257TIP3 H177876 10.366 8.940 3.039 -0.9461 1.4724 0.5538 4257TIP3 H277877 10.480 9.013 2.971 0.5245 -1.8681 -0.7915 4258TIP3 OH277878 0.012 9.097 4.059 -0.4930 -0.4796 0.6188 4258TIP3 H177879 12.249 9.142 3.978 2.3380 0.1357 -0.0164 4258TIP3 H277880 0.062 9.021 4.029 -0.1445 -0.7197 1.7837 4259TIP3 OH277881 4.427 2.132 10.072 0.1462 0.3311 -0.3770 4259TIP3 H177882 4.379 2.141 9.989 -0.5475 -0.9551 -0.1394 4259TIP3 H277883 4.358 2.116 10.137 0.8349 -0.6817 0.1165 4260TIP3 OH277884 7.832 2.302 10.302 0.1556 0.6019 0.0704 4260TIP3 H177885 7.822 2.360 10.227 -0.5277 -1.0308 -1.1686 4260TIP3 H277886 7.752 2.249 10.302 0.8709 -0.5313 0.9662 4261TIP3 OH277887 10.181 6.451 3.385 -0.4854 -0.0790 0.1403 4261TIP3 H177888 10.252 6.388 3.368 -0.8190 -0.3984 -0.0739 4261TIP3 H277889 10.109 6.398 3.417 -0.2810 0.3672 1.4148 4262TIP3 OH277890 0.216 6.480 12.928 0.5062 0.4422 -0.2402 4262TIP3 H177891 0.194 6.457 12.838 -2.9801 3.3368 -0.3349 4262TIP3 H277892 0.175 6.412 12.981 3.4498 -1.8701 -0.6759 4263TIP3 OH277893 1.198 8.522 12.745 -0.5154 0.3118 0.0276 4263TIP3 H177894 1.246 8.460 12.799 -1.3098 -0.0159 0.3699 4263TIP3 H277895 1.258 8.596 12.735 0.2024 -0.2419 0.1247 4264TIP3 OH277896 10.986 10.209 2.938 -0.3961 0.1894 0.0239 4264TIP3 H177897 11.013 10.300 2.927 -1.5263 0.6176 0.6596 4264TIP3 H277898 11.062 10.158 2.910 0.5309 1.3342 0.3876 4265TIP3 OH277899 10.353 7.100 1.362 0.3654 -0.1596 0.3670 4265TIP3 H177900 10.342 7.058 1.447 -1.0023 -0.9483 -0.1687 4265TIP3 H277901 10.331 7.032 1.298 -1.0001 1.0911 -0.5549 4266TIP3 OH277902 1.951 12.225 0.760 0.3395 -0.3942 -0.6145 4266TIP3 H177903 1.892 12.149 0.760 -1.2774 0.7960 0.4401 4266TIP3 H277904 2.033 12.192 0.724 -0.8588 -2.2205 -1.8544 4267TIP3 OH277905 3.776 9.286 0.026 -0.4223 0.2393 -0.1998 4267TIP3 H177906 3.771 9.207 14.206 0.7517 -1.3795 1.9375 4267TIP3 H277907 3.696 9.284 0.079 0.8481 -1.0340 1.7588 4268TIP3 OH277908 12.258 0.942 0.984 -0.0908 -0.1292 0.1343 4268TIP3 H177909 0.061 0.873 0.971 0.9026 0.7380 0.2821 4268TIP3 H277910 12.223 0.927 1.072 0.3195 -0.2877 0.2689 4269TIP3 OH277911 3.192 7.348 12.663 0.0867 0.8239 -0.4178 4269TIP3 H177912 3.186 7.254 12.646 0.6544 0.8239 -0.6148 4269TIP3 H277913 3.244 7.383 12.591 -1.0719 1.4728 -0.9840 4270TIP3 OH277914 11.937 11.800 1.126 -0.5083 0.1733 0.1448 4270TIP3 H177915 11.884 11.755 1.059 -1.3574 1.9345 -0.4357 4270TIP3 H277916 11.959 11.884 1.086 -0.8209 1.1724 1.9829 4271TIP3 OH277917 8.001 7.415 13.478 -0.3997 -0.1369 -0.1321 4271TIP3 H177918 8.033 7.332 13.445 1.0544 0.6052 -0.6565 4271TIP3 H277919 7.936 7.391 13.544 -0.7496 -1.6599 -0.9795 4272TIP3 OH277920 9.455 0.197 10.717 0.1630 0.2005 -0.4569 4272TIP3 H177921 9.376 0.149 10.741 -0.0281 -0.0281 -1.4911 4272TIP3 H277922 9.526 0.134 10.728 -0.1023 -0.4154 -1.9517 4273TIP3 OH277923 11.415 6.699 12.382 -0.0532 -0.4074 -0.1819 4273TIP3 H177924 11.418 6.714 12.476 0.7713 0.3960 -0.3251 4273TIP3 H277925 11.453 6.612 12.370 2.9970 0.7864 -0.0163 4274TIP3 OH277926 8.790 8.205 9.468 -0.0321 0.2469 0.3018 4274TIP3 H177927 8.746 8.282 9.503 -0.0396 0.0776 0.6663 4274TIP3 H277928 8.811 8.152 9.545 1.4105 0.6329 0.2041 4275TIP3 OH277929 1.445 6.527 1.799 -0.5032 0.2428 -0.2499 4275TIP3 H177930 1.355 6.548 1.823 -0.4668 0.3292 -0.1869 4275TIP3 H277931 1.494 6.607 1.819 -0.2430 -0.1273 0.6658 4276TIP3 OH277932 6.786 5.099 10.574 0.3459 -0.9241 0.1223 4276TIP3 H177933 6.778 5.006 10.553 0.4242 -0.6530 -1.1913 4276TIP3 H277934 6.712 5.117 10.632 0.4965 -1.8619 0.6257 4277TIP3 OH277935 2.458 3.116 4.090 -0.0468 -0.1256 0.4144 4277TIP3 H177936 2.397 3.061 4.140 -0.2492 1.6676 2.3359 4277TIP3 H277937 2.401 3.166 4.031 -0.0219 -0.9388 -0.3071 4278TIP3 OH277938 6.039 11.956 1.094 -0.2833 -0.2456 0.0859 4278TIP3 H177939 6.127 11.968 1.130 0.3485 1.4633 -1.8230 4278TIP3 H277940 6.009 11.874 1.132 0.8536 0.6424 3.2590 4279TIP3 OH277941 11.170 0.335 0.010 0.2442 -0.4693 0.9088 4279TIP3 H177942 11.114 0.411 0.028 -0.5539 -0.8987 0.3220 4279TIP3 H277943 11.253 0.372 14.215 -0.2720 0.2006 0.2168 4280TIP3 OH277944 3.414 0.639 12.957 -0.0452 0.0606 0.1004 4280TIP3 H177945 3.355 0.573 12.922 0.4879 1.0968 -3.0179 4280TIP3 H277946 3.374 0.723 12.934 1.2550 0.7942 0.3924 4281TIP3 OH277947 11.195 3.814 3.068 -0.2265 -0.0172 -0.5845 4281TIP3 H177948 11.184 3.907 3.086 -0.3383 -0.2518 0.6516 4281TIP3 H277949 11.282 3.792 3.101 -0.3733 -0.4362 -0.4605 4282TIP3 OH277950 8.833 4.549 12.440 -0.2488 -0.0507 0.6964 4282TIP3 H177951 8.842 4.455 12.454 1.6875 -0.2260 -1.2537 4282TIP3 H277952 8.908 4.588 12.484 -0.3145 0.4461 0.3821 4283TIP3 OH277953 3.018 2.781 11.830 -0.0371 -0.1941 0.4485 4283TIP3 H177954 3.024 2.764 11.736 -1.7132 -0.1831 0.3127 4283TIP3 H277955 2.960 2.712 11.863 -0.9474 0.8681 1.1407 4284TIP3 OH277956 9.117 11.996 12.248 0.2184 -0.0142 -0.0020 4284TIP3 H177957 9.091 12.055 12.177 0.5840 1.1892 0.8271 4284TIP3 H277958 9.047 12.003 12.312 -0.1355 -1.1348 -0.2574 4285TIP3 OH277959 6.899 3.868 13.920 1.0107 -0.1976 0.2177 4285TIP3 H177960 6.833 3.844 13.985 0.1939 -0.1124 -0.5640 4285TIP3 H277961 6.963 3.918 13.970 0.5607 -0.3917 1.0243 4286TIP3 OH277962 12.041 4.248 2.820 0.0755 -0.4378 -0.3315 4286TIP3 H177963 12.135 4.244 2.838 -0.2336 0.1382 1.6338 4286TIP3 H277964 12.034 4.222 2.728 2.1723 -0.2338 -0.6190 4287TIP3 OH277965 3.832 4.567 13.059 -0.8774 -0.5494 0.2408 4287TIP3 H177966 3.806 4.492 13.113 -0.6903 -0.5983 0.2651 4287TIP3 H277967 3.817 4.538 12.969 -0.3654 -0.7908 0.2285 4288TIP3 OH277968 11.422 3.017 13.021 -0.2772 0.0243 0.0827 4288TIP3 H177969 11.486 3.025 12.950 -1.1331 -0.9897 -0.8394 4288TIP3 H277970 11.436 2.928 13.055 0.8258 0.8324 1.9253 4289TIP3 OH277971 11.162 1.264 8.876 -0.0653 -0.0661 -0.6036 4289TIP3 H177972 11.071 1.272 8.904 0.0020 1.4044 -0.7101 4289TIP3 H277973 11.158 1.272 8.780 0.2104 0.4472 -0.5749 4290TIP3 OH277974 9.021 0.385 3.710 0.8436 0.2780 0.4529 4290TIP3 H177975 9.000 0.410 3.800 -2.5180 0.1076 -0.1771 4290TIP3 H277976 8.999 0.462 3.658 0.2258 -0.5083 -0.4806 4291TIP3 OH277977 4.796 10.948 14.113 0.5776 0.0355 0.2285 4291TIP3 H177978 4.857 10.950 14.040 0.8934 0.3690 0.4934 4291TIP3 H277979 4.852 10.956 14.191 0.1445 1.3194 0.4391 4292TIP3 OH277980 1.532 10.718 1.622 0.2553 0.0446 0.0622 4292TIP3 H177981 1.614 10.682 1.590 0.2005 -0.2439 0.2417 4292TIP3 H277982 1.556 10.768 1.700 0.5007 1.3929 -0.8409 4293TIP3 OH277983 7.564 2.863 4.515 0.3067 -0.9839 0.2546 4293TIP3 H177984 7.554 2.774 4.549 2.0538 -0.4407 2.4398 4293TIP3 H277985 7.562 2.919 4.593 0.9198 0.7288 -0.8979 4294TIP3 OH277986 3.225 9.536 9.138 0.3416 -0.1287 -0.0613 4294TIP3 H177987 3.298 9.505 9.192 0.6993 0.1386 -0.3816 4294TIP3 H277988 3.263 9.547 9.051 0.0240 0.4577 -0.1286 4295TIP3 OH277989 4.413 3.760 11.272 -0.1180 -0.0972 0.5745 4295TIP3 H177990 4.353 3.764 11.196 -0.7688 -1.1268 1.0061 4295TIP3 H277991 4.363 3.801 11.343 0.6266 1.1841 0.3931 4296TIP3 OH277992 3.857 10.953 9.518 0.5240 0.8252 0.6341 4296TIP3 H177993 3.856 11.005 9.437 -0.4593 -0.1408 -0.0114 4296TIP3 H277994 3.795 10.882 9.501 -0.1933 0.9512 2.4867 4297TIP3 OH277995 10.459 2.247 1.253 0.9485 -0.1889 -0.0295 4297TIP3 H177996 10.482 2.323 1.306 1.3452 0.2938 -0.8784 4297TIP3 H277997 10.387 2.277 1.197 -0.2364 -1.0209 0.9979 4298TIP3 OH277998 12.155 7.579 4.903 0.3298 0.2743 -0.0992 4298TIP3 H177999 12.195 7.509 4.954 2.2163 1.9935 0.9347 4298TIP3 H278000 12.067 7.589 4.940 0.3968 -0.8415 0.4049 4299TIP3 OH278001 8.563 9.324 0.006 -0.3610 -0.1706 0.1622 4299TIP3 H178002 8.478 9.281 0.001 -0.9631 1.0463 -0.4309 4299TIP3 H278003 8.605 9.305 14.155 0.1758 -1.1573 0.6280 4300TIP3 OH278004 11.679 2.296 10.919 -0.0571 -0.4778 -0.2745 4300TIP3 H178005 11.710 2.386 10.904 -0.5354 -0.4169 -0.9566 4300TIP3 H278006 11.591 2.308 10.956 -0.0243 -0.6666 -0.1371 4301TIP3 OH278007 0.468 3.354 11.163 -1.0812 -0.1154 -0.1180 4301TIP3 H178008 0.563 3.346 11.167 -1.1065 -0.4475 -0.1421 4301TIP3 H278009 0.441 3.368 11.254 -0.9099 1.2401 -0.2510 4302TIP3 OH278010 2.403 5.762 0.948 -0.3973 -0.3467 -0.1646 4302TIP3 H178011 2.470 5.817 0.990 -0.3874 -0.7076 0.3051 4302TIP3 H278012 2.394 5.687 1.007 0.6981 -1.6464 -1.5577 4303TIP3 OH278013 5.013 0.539 10.572 0.3747 0.3555 0.0740 4303TIP3 H178014 5.099 0.580 10.581 0.6061 -0.1387 0.1346 4303TIP3 H278015 5.001 0.528 10.478 1.0094 -0.8807 0.1153 4304TIP3 OH278016 5.474 8.628 1.609 -0.0303 -0.1305 0.4124 4304TIP3 H178017 5.479 8.723 1.621 1.2533 -0.1182 -0.0718 4304TIP3 H278018 5.390 8.614 1.565 0.3579 0.9288 -0.7248 4305TIP3 OH278019 8.433 8.151 13.903 0.0468 -0.4287 0.0697 4305TIP3 H178020 8.410 8.059 13.889 0.3597 -0.5271 0.2103 4305TIP3 H278021 8.424 8.164 13.997 0.3495 -0.4051 0.0942 4306TIP3 OH278022 10.928 9.766 2.629 -0.1567 0.3797 -0.3888 4306TIP3 H178023 10.909 9.806 2.714 -0.6821 0.9440 -0.7639 4306TIP3 H278024 10.939 9.672 2.648 -0.7964 0.4231 0.2221 4307TIP3 OH278025 2.952 0.810 2.199 -0.3184 0.3312 -0.3732 4307TIP3 H178026 2.885 0.861 2.151 0.1619 0.8089 -0.5510 4307TIP3 H278027 2.917 0.721 2.202 -0.5372 0.3764 -1.2875 4308TIP3 OH278028 5.369 2.275 1.097 -0.5569 -0.1233 -0.6194 4308TIP3 H178029 5.431 2.289 1.170 -0.5792 -0.8794 -0.4544 4308TIP3 H278030 5.419 2.299 1.019 -0.4889 0.5661 -0.3748 4309TIP3 OH278031 9.095 3.835 3.276 -0.1051 -0.3047 -0.2381 4309TIP3 H178032 9.160 3.773 3.241 -0.1803 -0.7916 0.4721 4309TIP3 H278033 9.037 3.853 3.201 0.9062 0.2334 -0.9091 4310TIP3 OH278034 4.752 8.523 1.205 -0.2119 -0.0046 -0.1354 4310TIP3 H178035 4.773 8.460 1.136 -0.7431 0.0671 -0.3670 4310TIP3 H278036 4.662 8.501 1.230 0.2086 -0.4759 1.0203 4311TIP3 OH278037 8.816 4.934 1.350 0.6254 -0.1995 -0.4456 4311TIP3 H178038 8.902 4.937 1.308 0.1403 -4.3308 -2.2483 4311TIP3 H278039 8.819 4.856 1.406 -2.2570 -1.3356 -1.6658 4312TIP3 OH278040 7.373 6.917 4.797 0.1067 -0.0338 0.6874 4312TIP3 H178041 7.386 6.909 4.892 -0.2927 -1.1753 0.6630 4312TIP3 H278042 7.459 6.940 4.762 0.7966 -1.8402 1.1023 4313TIP3 OH278043 10.973 10.867 0.213 -0.5596 -0.0070 0.8780 4313TIP3 H178044 11.061 10.856 0.179 -0.9757 0.3281 -0.3402 4313TIP3 H278045 10.965 10.960 0.233 -1.1409 0.2629 -0.5060 4314TIP3 OH278046 11.390 4.801 10.985 -0.2383 0.2064 0.1262 4314TIP3 H178047 11.445 4.879 10.986 0.1429 -0.0441 -0.7122 4314TIP3 H278048 11.449 4.730 11.008 -0.0472 -0.1526 -1.3982 4315TIP3 OH278049 10.702 5.104 10.794 0.3748 0.0785 -0.2239 4315TIP3 H178050 10.790 5.102 10.756 0.7118 1.6176 0.3850 4315TIP3 H278051 10.659 5.178 10.750 -0.6992 -0.7703 -0.6530 4316TIP3 OH278052 0.195 0.573 12.374 -0.9711 -0.1921 0.6732 4316TIP3 H178053 0.205 0.570 12.470 0.6409 0.8402 0.5738 4316TIP3 H278054 0.143 0.652 12.358 -1.5030 -0.5284 0.6831 4317TIP3 OH278055 0.896 5.633 13.153 0.0390 0.3758 -0.0943 4317TIP3 H178056 0.911 5.705 13.215 -0.3781 0.5949 -0.2394 4317TIP3 H278057 0.833 5.669 13.090 -0.0665 -0.0722 -0.2477 4318TIP3 OH278058 9.177 3.276 3.072 -0.5617 -0.2118 0.1361 4318TIP3 H178059 9.179 3.240 2.983 0.5424 0.4938 -0.1460 4318TIP3 H278060 9.128 3.358 3.064 -0.5074 -0.1741 0.1913 4319TIP3 OH278061 1.040 9.175 12.677 0.6216 -0.1289 -0.2111 4319TIP3 H178062 1.011 9.128 12.599 0.6228 -0.1385 -0.2052 4319TIP3 H278063 0.964 9.228 12.702 0.3718 -0.6584 0.1898 4320TIP3 OH278064 5.938 4.420 0.016 0.3713 -0.0468 -0.4742 4320TIP3 H178065 5.963 4.503 14.208 -2.9581 0.8606 -0.9545 4320TIP3 H278066 6.020 4.370 0.021 2.1547 2.5041 -1.8884 4321TIP3 OH278067 7.632 4.042 4.681 0.2952 -0.4930 -1.0198 4321TIP3 H178068 7.677 4.124 4.662 -0.7636 0.4703 0.4592 4321TIP3 H278069 7.615 4.044 4.775 -1.8126 -1.3249 -1.3247 4322TIP3 OH278070 8.807 11.887 2.277 0.4566 -0.1861 -0.0469 4322TIP3 H178071 8.832 11.886 2.369 0.2396 -1.9077 0.0382 4322TIP3 H278072 8.877 11.837 2.234 1.5263 2.1188 -1.1282 4323TIP3 OH278073 3.163 3.035 3.311 0.3928 -0.0669 0.4230 4323TIP3 H178074 3.220 3.087 3.256 0.8895 -0.7046 0.3295 4323TIP3 H278075 3.207 3.032 3.396 1.3564 -1.9495 -0.1053 4324TIP3 OH278076 9.475 6.325 13.326 -0.9162 0.4715 0.0407 4324TIP3 H178077 9.469 6.392 13.395 0.0082 0.1925 0.4047 4324TIP3 H278078 9.417 6.255 13.356 -0.3081 0.2298 0.6948 4325TIP3 OH278079 11.927 2.376 2.746 -0.3017 0.1890 -0.1939 4325TIP3 H178080 12.006 2.403 2.793 0.6548 2.1723 -2.6850 4325TIP3 H278081 11.956 2.302 2.692 -0.7297 -0.4299 0.4075 4326TIP3 OH278082 1.435 5.658 10.225 0.2977 -0.1685 0.1863 4326TIP3 H178083 1.494 5.668 10.150 0.4690 0.1329 0.3613 4326TIP3 H278084 1.352 5.695 10.194 0.0108 -1.1719 -0.2810 4327TIP3 OH278085 10.040 7.989 10.358 -0.7401 0.1809 0.2311 4327TIP3 H178086 10.077 8.003 10.271 -0.4908 0.2407 0.3476 4327TIP3 H278087 10.044 8.076 10.400 -1.7007 0.3612 -0.0258 4328TIP3 OH278088 7.595 11.537 2.311 -0.6225 0.0339 0.1094 4328TIP3 H178089 7.622 11.606 2.370 -0.8514 -0.7749 1.1996 4328TIP3 H278090 7.671 11.521 2.255 -0.9113 1.8425 -0.8701 4329TIP3 OH278091 3.368 2.895 12.895 -0.1556 0.2055 -0.0806 4329TIP3 H178092 3.399 2.954 12.826 2.9135 -0.5203 0.5691 4329TIP3 H278093 3.435 2.897 12.962 -0.6258 -2.8794 0.6653 4330TIP3 OH278094 5.080 2.245 12.547 -0.4310 -0.4999 0.4961 4330TIP3 H178095 5.032 2.163 12.558 0.2152 -0.5696 3.6567 4330TIP3 H278096 5.159 2.234 12.600 1.4917 0.8830 -1.8704 4331TIP3 OH278097 10.439 6.527 10.601 0.0271 -1.0422 0.5320 4331TIP3 H178098 10.475 6.590 10.663 0.1989 0.8645 -1.3956 4331TIP3 H278099 10.348 6.515 10.629 -0.3919 1.0864 0.2421 4332TIP3 OH278100 7.150 6.669 5.721 0.5470 0.6209 -0.4375 4332TIP3 H178101 7.241 6.640 5.720 0.6870 1.0559 -1.0425 4332TIP3 H278102 7.155 6.761 5.746 0.1880 0.4073 0.4758 4333TIP3 OH278103 6.760 11.001 12.666 -0.2777 -0.2353 0.3205 4333TIP3 H178104 6.735 11.093 12.671 0.3694 -0.1329 2.5211 4333TIP3 H278105 6.748 10.967 12.755 -0.8006 -2.3769 -0.4938 4334TIP3 OH278106 0.968 0.612 9.376 0.3196 -0.2591 -0.5542 4334TIP3 H178107 0.920 0.691 9.353 1.6359 -0.0338 -2.7311 4334TIP3 H278108 1.003 0.579 9.294 1.9447 -1.7097 0.6308 4335TIP3 OH278109 2.233 7.437 11.991 0.7173 0.4477 0.0732 4335TIP3 H178110 2.325 7.411 11.993 0.4175 -0.6017 0.6695 4335TIP3 H278111 2.184 7.357 12.009 -0.3260 0.9752 -0.3112 4336TIP3 OH278112 5.790 6.310 5.000 0.0833 0.6551 -0.9038 4336TIP3 H178113 5.834 6.227 4.981 -1.1611 -0.8926 2.2752 4336TIP3 H278114 5.716 6.312 4.939 -0.4786 -1.1799 -0.3555 4337TIP3 OH278115 8.091 1.341 8.999 -0.2159 0.0251 0.2154 4337TIP3 H178116 8.049 1.325 8.914 0.0440 -1.2000 0.3080 4337TIP3 H278117 8.078 1.260 9.048 1.4921 -0.0799 0.5583 4338TIP3 OH278118 1.097 10.982 11.799 -0.1008 -0.4059 -0.3535 4338TIP3 H178119 1.012 10.986 11.843 -0.0250 -3.3407 0.2558 4338TIP3 H278120 1.158 11.024 11.859 -0.8708 0.4128 -0.1277 4339TIP3 OH278121 11.997 3.800 14.060 -0.1908 0.5661 0.3208 4339TIP3 H178122 12.057 3.867 14.027 0.1502 0.3196 0.4282 4339TIP3 H278123 11.925 3.800 13.997 0.6287 -0.1499 -0.6663 4340TIP3 OH278124 8.169 6.847 1.059 -0.2294 -0.1281 -0.4160 4340TIP3 H178125 8.235 6.825 0.994 2.4828 -0.5513 2.2594 4340TIP3 H278126 8.193 6.935 1.089 -0.6153 -0.4291 0.8570 4341TIP3 OH278127 11.054 8.319 0.315 0.6068 -0.6229 0.8431 4341TIP3 H178128 11.071 8.413 0.309 0.4466 -0.5312 1.6315 4341TIP3 H278129 10.962 8.309 0.291 0.8658 -0.6950 -0.1298 4342TIP3 OH278130 10.800 7.428 0.564 0.0880 0.2421 0.8268 4342TIP3 H178131 10.885 7.463 0.593 0.4574 -0.3986 0.5300 4342TIP3 H278132 10.786 7.468 0.479 0.2951 0.0307 0.6904 4343TIP3 OH278133 11.879 5.199 2.947 0.5355 -0.0431 -0.3680 4343TIP3 H178134 11.852 5.290 2.959 1.7786 0.3350 -0.3097 4343TIP3 H278135 11.906 5.170 3.034 2.2957 0.2750 -0.7715 4344TIP3 OH278136 1.760 9.028 10.860 0.4500 -1.1491 -0.2975 4344TIP3 H178137 1.715 8.944 10.860 -3.8927 0.9125 -0.7706 4344TIP3 H278138 1.755 9.059 10.770 -0.3787 0.6373 0.2966 4345TIP3 OH278139 5.744 8.213 12.526 0.1271 -0.1633 0.4801 4345TIP3 H178140 5.725 8.144 12.462 2.1988 0.2531 -0.6888 4345TIP3 H278141 5.686 8.285 12.501 -0.1884 -0.5581 0.0530 4346TIP3 OH278142 2.214 9.258 14.192 0.1875 -0.3180 0.4444 4346TIP3 H178143 2.291 9.201 14.194 0.2104 -0.4327 -1.7909 4346TIP3 H278144 2.242 9.337 0.006 1.2785 -0.8095 0.6539 4347TIP3 OH278145 4.488 1.082 11.349 0.0726 -0.0939 0.3773 4347TIP3 H178146 4.551 1.021 11.389 0.2132 0.2275 0.6471 4347TIP3 H278147 4.520 1.169 11.372 -0.3169 0.0790 0.2761 4348TIP3 OH278148 9.471 6.194 12.999 0.0403 -0.4232 -0.0992 4348TIP3 H178149 9.547 6.200 12.942 0.4510 0.2449 0.4925 4348TIP3 H278150 9.497 6.243 13.078 -1.8212 1.8786 -0.7940 4349TIP3 OH278151 6.659 8.465 1.340 -0.2695 -0.1126 -0.5990 4349TIP3 H178152 6.725 8.421 1.287 -0.3576 -0.5202 -0.3781 4349TIP3 H278153 6.672 8.429 1.428 0.8773 1.6565 -0.0023 4350TIP3 OH278154 11.147 9.673 2.427 -0.0800 -0.0425 -0.2279 4350TIP3 H178155 11.201 9.650 2.502 1.2603 0.4776 -0.9933 4350TIP3 H278156 11.057 9.672 2.460 0.3181 -1.6339 0.9027 4351TIP3 OH278157 0.139 5.112 12.035 -0.3791 -0.1361 0.1032 4351TIP3 H178158 0.174 5.143 12.118 -1.1171 0.4369 0.2092 4351TIP3 H278159 0.154 5.184 11.974 -1.8890 0.3771 0.2963 4352TIP3 OH278160 7.060 9.644 0.982 -0.2254 0.0166 -0.6757 4352TIP3 H178161 7.092 9.719 1.031 -1.4828 1.7880 -2.4188 4352TIP3 H278162 7.131 9.623 0.921 0.0197 -0.0284 -0.3747 4353TIP3 OH278163 10.317 8.931 4.472 -0.4894 -0.0121 -0.3950 4353TIP3 H178164 10.289 8.997 4.409 0.8261 -0.0682 -1.0827 4353TIP3 H278165 10.387 8.974 4.522 0.9448 -1.0894 -1.3855 4354TIP3 OH278166 3.239 12.228 1.309 -0.0195 -0.0038 0.4508 4354TIP3 H178167 3.175 12.167 1.346 -0.1556 0.4239 0.9326 4354TIP3 H278168 3.199 0.053 1.322 0.9551 0.3237 1.3878 4355TIP3 OH278169 5.558 8.335 1.095 0.2234 -0.3711 -0.5358 4355TIP3 H178170 5.603 8.254 1.070 0.7390 -0.4335 0.5446 4355TIP3 H278171 5.560 8.334 1.191 -1.1519 0.1500 -0.4832 4356TIP3 OH278172 7.493 4.064 12.573 0.0107 0.0330 -0.2301 4356TIP3 H178173 7.422 4.047 12.511 -1.0886 0.2267 0.9492 4356TIP3 H278174 7.557 3.995 12.554 0.4928 1.0170 -2.6477 4357TIP3 OH278175 5.888 7.139 11.836 -0.2160 0.2951 0.3165 4357TIP3 H178176 5.886 7.182 11.921 1.3894 0.7129 0.1654 4357TIP3 H278177 5.945 7.063 11.848 -2.4829 -1.5299 0.4065 4358TIP3 OH278178 8.595 1.561 2.307 -0.4543 0.0658 -0.3862 4358TIP3 H178179 8.557 1.605 2.382 -0.6365 -1.7213 0.6170 4358TIP3 H278180 8.669 1.617 2.282 -0.3552 0.6746 1.1480 4359TIP3 OH278181 11.215 8.824 4.344 0.6095 0.6353 -0.3845 4359TIP3 H178182 11.285 8.890 4.339 1.8755 -0.5391 0.9541 4359TIP3 H278183 11.231 8.768 4.268 0.4889 0.9512 -0.6474 4360TIP3 OH278184 6.736 10.649 1.668 0.4027 0.1183 0.6362 4360TIP3 H178185 6.711 10.733 1.706 0.9804 1.1394 -1.1500 4360TIP3 H278186 6.792 10.671 1.594 -0.4960 -1.7696 -0.7043 4361TIP3 OH278187 1.975 3.215 10.071 -1.7684 -0.1860 -0.2093 4361TIP3 H178188 1.984 3.120 10.066 -1.4893 -0.2177 0.6256 4361TIP3 H278189 2.042 3.242 10.135 -1.0782 0.7006 -1.2710 4362TIP3 OH278190 10.789 6.676 4.726 0.0990 0.2394 0.3487 4362TIP3 H178191 10.739 6.755 4.745 1.1144 0.9665 0.1195 4362TIP3 H278192 10.877 6.695 4.759 0.4793 -0.6130 -0.1319 4363TIP3 OH278193 6.845 5.700 0.588 -0.0007 -0.2384 -0.2438 4363TIP3 H178194 6.915 5.757 0.619 0.9243 -1.1946 -0.4844 4363TIP3 H278195 6.852 5.704 0.492 -2.0995 1.8127 -0.4065 4364TIP3 OH278196 1.396 3.263 2.817 0.0760 -0.0280 -0.2824 4364TIP3 H178197 1.404 3.174 2.784 -1.7650 0.2678 -1.7238 4364TIP3 H278198 1.377 3.316 2.739 -1.8105 1.1329 0.8710 4365TIP3 OH278199 10.400 1.427 5.994 0.0641 -0.1951 0.2646 4365TIP3 H178200 10.315 1.384 5.998 0.3052 -0.7873 -0.7920 4365TIP3 H278201 10.411 1.451 5.902 0.5051 0.9806 0.6076 4366TIP3 OH278202 8.445 11.287 11.922 0.0999 -0.1197 0.3542 4366TIP3 H178203 8.383 11.344 11.877 0.4030 0.7313 0.9781 4366TIP3 H278204 8.448 11.321 12.012 0.1737 -1.2254 0.7871 4367TIP3 OH278205 5.882 3.631 13.741 0.0627 -0.1292 -0.2930 4367TIP3 H178206 5.841 3.715 13.764 1.2184 -0.0396 1.7194 4367TIP3 H278207 5.844 3.569 13.804 -2.2363 -1.6616 -2.9401 4368TIP3 OH278208 2.250 3.451 1.205 0.9523 -0.5589 0.5639 4368TIP3 H178209 2.196 3.434 1.282 1.8076 0.5953 1.4420 4368TIP3 H278210 2.187 3.470 1.135 0.2053 0.7276 1.5577 4369TIP3 OH278211 1.213 2.367 4.993 -0.3868 0.2031 0.2785 4369TIP3 H178212 1.178 2.455 4.981 -0.1942 0.3885 1.0721 4369TIP3 H278213 1.303 2.380 5.024 0.7823 -0.2441 -2.5091 4370TIP3 OH278214 7.833 9.904 13.816 -0.4281 0.0512 -0.4966 4370TIP3 H178215 7.771 9.849 13.863 -0.5854 0.9086 0.3351 4370TIP3 H278216 7.803 9.994 13.833 0.4369 0.4324 -0.9318 4371TIP3 OH278217 8.035 2.903 9.578 -0.1147 0.7360 -0.3746 4371TIP3 H178218 8.084 2.903 9.496 -1.1373 0.0262 -1.0218 4371TIP3 H278219 8.075 2.973 9.630 1.8560 -0.1210 -0.6647 4372TIP3 OH278220 8.497 10.584 2.970 0.1108 0.1959 0.1966 4372TIP3 H178221 8.507 10.584 2.875 -2.1216 0.7421 -0.1011 4372TIP3 H278222 8.545 10.661 3.000 2.3025 -0.9280 -0.2437 4373TIP3 OH278223 1.207 8.386 9.883 0.4358 -0.1316 0.3134 4373TIP3 H178224 1.212 8.371 9.978 -1.5181 -2.7164 0.1375 4373TIP3 H278225 1.284 8.342 9.848 0.3805 -0.4799 0.6184 4374TIP3 OH278226 7.999 6.670 11.410 0.2391 0.0402 -0.8408 4374TIP3 H178227 7.990 6.741 11.473 0.7247 0.0331 -0.7654 4374TIP3 H278228 8.018 6.593 11.464 3.0415 0.4485 -1.1199 4375TIP3 OH278229 2.964 5.014 13.721 0.0879 0.7017 0.6533 4375TIP3 H178230 2.965 5.066 13.641 0.8660 0.7810 0.6987 4375TIP3 H278231 2.890 4.954 13.711 -0.4213 1.3778 0.3169 4376TIP3 OH278232 8.941 9.957 1.174 0.5958 -0.5882 0.3620 4376TIP3 H178233 8.853 9.950 1.138 0.6254 1.6600 -0.2783 4376TIP3 H278234 8.986 10.018 1.116 2.4875 -1.3919 0.8838 4377TIP3 OH278235 11.805 1.399 11.518 -0.2710 -0.1563 -0.1738 4377TIP3 H178236 11.798 1.432 11.607 1.2411 -0.1078 -0.0368 4377TIP3 H278237 11.828 1.476 11.466 1.0387 -0.5564 -0.2209 4378TIP3 OH278238 5.628 12.254 13.121 0.7752 -0.1039 -0.5105 4378TIP3 H178239 5.551 12.205 13.094 -0.1002 0.3583 0.9967 4378TIP3 H278240 5.669 12.199 13.189 0.3560 0.7422 0.4617 4379TIP3 OH278241 7.550 10.053 11.668 -0.8105 0.7472 0.2232 4379TIP3 H178242 7.577 10.046 11.759 0.8093 -1.7228 -0.3308 4379TIP3 H278243 7.583 10.139 11.640 0.2659 0.7820 1.5044 4380TIP3 OH278244 2.251 10.863 2.995 -0.3095 0.2631 -0.4212 4380TIP3 H178245 2.215 10.817 3.070 -0.5193 -0.0893 -0.7339 4380TIP3 H278246 2.264 10.953 3.025 1.9126 -0.3832 0.8306 4381TIP3 OH278247 7.199 0.341 9.504 0.4218 0.1191 0.4547 4381TIP3 H178248 7.122 0.341 9.561 -0.1788 -0.1454 -0.3376 4381TIP3 H278249 7.253 0.413 9.537 -0.0357 0.1370 1.1922 4382TIP3 OH278250 6.034 11.915 10.177 -0.0675 0.0076 0.0067 4382TIP3 H178251 5.991 11.936 10.094 -1.5839 -1.5038 0.3418 4382TIP3 H278252 6.127 11.916 10.157 -0.2841 1.7674 -1.1752 4383TIP3 OH278253 1.392 6.145 8.978 -0.4135 0.2239 0.0526 4383TIP3 H178254 1.338 6.196 8.918 0.0882 -0.6538 -1.1703 4383TIP3 H278255 1.381 6.054 8.950 2.2671 0.0551 -0.7645 4384TIP3 OH278256 10.241 3.348 0.263 0.0053 -0.1639 0.7726 4384TIP3 H178257 10.307 3.369 0.197 -2.1736 -2.0970 -2.2960 4384TIP3 H278258 10.280 3.278 0.314 0.9337 -0.1664 0.0897 4385TIP3 OH278259 11.259 11.538 12.586 0.2496 0.7189 0.2246 4385TIP3 H178260 11.314 11.500 12.654 -0.6216 -0.4432 0.2975 4385TIP3 H278261 11.278 11.486 12.508 -1.8122 -0.7140 0.6042 4386TIP3 OH278262 9.019 3.869 3.535 0.1895 -0.3632 -0.3258 4386TIP3 H178263 8.938 3.919 3.526 0.3871 0.0407 0.0872 4386TIP3 H278264 9.053 3.863 3.445 -0.9713 -1.7082 -0.7061 4387TIP3 OH278265 7.777 10.323 10.698 0.0512 -0.2818 0.1503 4387TIP3 H178266 7.709 10.356 10.757 0.8622 1.1452 0.3389 4387TIP3 H278267 7.789 10.232 10.724 0.0639 0.1811 1.9087 4388TIP3 OH278268 10.212 5.397 13.715 -0.3535 -0.2493 -0.6008 4388TIP3 H178269 10.231 5.379 13.623 -0.1637 -1.6556 -0.3135 4388TIP3 H278270 10.175 5.315 13.748 -0.1375 0.1402 0.6524 4389TIP3 OH278271 8.747 7.304 2.076 0.4515 0.0073 -0.0993 4389TIP3 H178272 8.686 7.304 2.149 1.2140 0.7518 0.5641 4389TIP3 H278273 8.710 7.367 2.014 2.6826 4.1096 2.2677 4390TIP3 OH278274 8.103 5.352 0.452 -0.0230 -0.4850 0.3018 4390TIP3 H178275 8.112 5.366 0.358 2.1301 -1.4481 0.3016 4390TIP3 H278276 8.051 5.272 0.459 -0.4992 -0.2171 -0.0212 4391TIP3 OH278277 11.034 4.861 4.487 -0.0437 0.6664 -0.1493 4391TIP3 H178278 11.084 4.865 4.405 -2.2858 -0.9930 -1.6980 4391TIP3 H278279 11.085 4.915 4.547 1.5491 2.2500 -2.6845 4392TIP3 OH278280 3.767 7.641 10.312 -0.3669 0.2812 -0.8279 4392TIP3 H178281 3.848 7.690 10.296 0.3075 0.9275 3.3520 4392TIP3 H278282 3.711 7.702 10.361 -1.7122 -1.4274 -0.1151 4393TIP3 OH278283 2.596 10.606 11.172 -0.2838 -0.6416 0.7832 4393TIP3 H178284 2.625 10.519 11.145 0.3202 -0.6065 1.3023 4393TIP3 H278285 2.508 10.592 11.206 -1.1613 -0.6650 -1.3070 4394TIP3 OH278286 5.895 8.805 13.926 -0.2218 -0.2954 0.6393 4394TIP3 H178287 5.865 8.813 13.836 0.4519 0.5658 0.4861 4394TIP3 H278288 5.982 8.765 13.919 -0.2702 -0.4524 0.9216 4395TIP3 OH278289 10.927 9.815 3.626 -0.3731 -0.0975 -0.6766 4395TIP3 H178290 11.015 9.839 3.599 0.5876 -0.3574 1.9247 4395TIP3 H278291 10.874 9.892 3.607 1.2412 1.5723 1.1863 4396TIP3 OH278292 4.562 5.681 13.228 0.0155 0.3746 -0.1104 4396TIP3 H178293 4.615 5.615 13.184 0.3890 -0.0190 0.9104 4396TIP3 H278294 4.502 5.632 13.283 1.6313 0.8385 2.2242 4397TIP3 OH278295 11.009 0.780 0.030 -0.0589 0.4110 0.2245 4397TIP3 H178296 10.941 0.793 0.096 -0.4674 0.8031 -0.2511 4397TIP3 H278297 10.986 0.843 14.194 1.2608 1.1303 0.4223 4398TIP3 OH278298 2.910 8.887 12.476 -0.2603 0.2969 -0.6551 4398TIP3 H178299 2.982 8.845 12.429 0.5362 0.3719 0.4743 4398TIP3 H278300 2.836 8.827 12.464 0.2516 -0.2828 -0.9760 4399TIP3 OH278301 11.189 8.400 3.437 -0.2541 -0.3099 -0.1641 4399TIP3 H178302 11.278 8.434 3.448 0.1101 -1.0782 -0.6642 4399TIP3 H278303 11.193 8.311 3.472 -1.4456 0.4351 2.0508 4400TIP3 OH278304 8.081 8.727 11.660 -0.6128 0.0860 0.1633 4400TIP3 H178305 8.046 8.669 11.727 -2.8284 0.7554 -0.3248 4400TIP3 H278306 8.012 8.791 11.645 1.2644 2.1861 -0.1448 4401TIP3 OH278307 6.225 4.611 4.523 0.2173 -0.1662 0.2397 4401TIP3 H178308 6.267 4.696 4.512 1.5056 -1.0178 -2.3341 4401TIP3 H278309 6.156 4.610 4.456 -0.2330 -0.8895 0.7033 4402TIP3 OH278310 6.715 2.672 11.183 -0.3330 0.4425 0.0277 4402TIP3 H178311 6.756 2.692 11.099 2.3028 -0.1798 1.0800 4402TIP3 H278312 6.706 2.577 11.184 -0.6173 0.4697 0.3573 4403TIP3 OH278313 9.524 1.959 9.795 0.0494 0.3957 -0.2200 4403TIP3 H178314 9.541 1.908 9.716 0.3769 0.8838 -0.4747 4403TIP3 H278315 9.430 1.949 9.811 0.3240 -1.4230 0.5446 4404TIP3 OH278316 5.326 0.894 4.887 -0.1676 1.1061 0.0581 4404TIP3 H178317 5.267 0.887 4.961 -1.5443 0.5065 -1.0424 4404TIP3 H278318 5.360 0.805 4.874 -1.2239 0.8369 -1.0149 4405TIP3 OH278319 9.763 7.986 10.975 0.2146 0.5166 0.4518 4405TIP3 H178320 9.838 7.972 11.033 -0.6748 -2.8952 1.0106 4405TIP3 H278321 9.798 8.038 10.903 2.6067 0.6821 1.6095 4406TIP3 OH278322 7.196 3.741 3.597 0.7990 0.2984 -0.0086 4406TIP3 H178323 7.280 3.785 3.603 1.8930 -1.8417 1.6780 4406TIP3 H278324 7.154 3.755 3.682 0.4735 -0.5150 -0.0164 4407TIP3 OH278325 6.796 1.366 0.477 -0.4738 -0.0323 0.1229 4407TIP3 H178326 6.750 1.294 0.521 -1.7260 0.0064 -1.0344 4407TIP3 H278327 6.887 1.357 0.504 -0.6226 -1.9702 0.1150 4408TIP3 OH278328 10.195 5.566 10.713 -0.3805 0.2106 -0.6421 4408TIP3 H178329 10.183 5.648 10.665 -3.3710 0.4984 0.4174 4408TIP3 H278330 10.140 5.575 10.791 3.1804 -0.7831 2.2596 4409TIP3 OH278331 0.888 11.467 10.633 0.2123 -0.7429 -0.0595 4409TIP3 H178332 0.832 11.512 10.570 0.9325 -1.6349 -1.3831 4409TIP3 H278333 0.868 11.509 10.717 -0.8261 0.4257 -0.8525 4410TIP3 OH278334 8.949 11.194 10.058 -0.3408 0.1585 0.3541 4410TIP3 H178335 8.955 11.285 10.090 0.1474 0.5531 -0.8090 4410TIP3 H278336 8.863 11.164 10.088 -0.6222 1.0930 0.5350 4411TIP3 OH278337 9.317 2.154 0.629 -0.6292 0.1466 0.4285 4411TIP3 H178338 9.254 2.159 0.700 -1.0666 -0.0230 0.0537 4411TIP3 H278339 9.266 2.127 0.553 0.0394 -0.8706 0.3247 4412TIP3 OH278340 10.381 1.131 4.222 0.6365 -0.8913 -0.4495 4412TIP3 H178341 10.476 1.127 4.222 0.6514 -0.9033 -1.4331 4412TIP3 H278342 10.359 1.209 4.272 1.2181 -0.1517 -1.3116 4413TIP3 OH278343 0.973 9.014 0.197 -0.1059 0.2918 -0.0567 4413TIP3 H178344 0.911 8.955 0.154 1.1110 -2.4944 1.7452 4413TIP3 H278345 1.052 9.008 0.144 -0.1543 0.7690 -0.1846 4414TIP3 OH278346 0.832 4.731 12.978 0.6704 -0.1970 -0.3248 4414TIP3 H178347 0.774 4.726 13.054 0.3027 0.9179 -0.5090 4414TIP3 H278348 0.812 4.816 12.938 1.3614 -0.4590 -1.2622 4415TIP3 OH278349 7.156 8.124 12.200 0.1850 -0.0240 0.1580 4415TIP3 H178350 7.181 8.035 12.226 -0.2311 -0.1896 0.0037 4415TIP3 H278351 7.061 8.125 12.207 0.2195 0.5628 0.6295 4416TIP3 OH278352 6.570 2.276 2.905 0.4358 -0.1445 0.2556 4416TIP3 H178353 6.523 2.272 2.988 1.0344 1.9156 0.7300 4416TIP3 H278354 6.595 2.185 2.888 -0.9513 -0.8129 1.5746 4417TIP3 OH278355 1.279 4.085 3.852 0.3110 -0.2671 0.1175 4417TIP3 H178356 1.364 4.068 3.894 -1.2276 -2.5350 2.6337 4417TIP3 H278357 1.275 4.023 3.780 0.2491 -1.1724 0.8822 4418TIP3 OH278358 6.827 9.047 3.002 0.1453 0.4650 0.2828 4418TIP3 H178359 6.795 9.135 3.020 -0.8417 0.3039 -0.5922 4418TIP3 H278360 6.841 9.008 3.089 1.9937 1.9333 0.6995 4419TIP3 OH278361 7.993 7.537 11.966 0.0020 -0.3101 0.0587 4419TIP3 H178362 7.994 7.518 11.872 0.8458 2.4199 -0.5734 4419TIP3 H278363 7.977 7.632 11.972 -0.5671 -0.4771 2.7052 4420TIP3 OH278364 1.996 10.754 13.652 0.3370 0.0406 -0.9131 4420TIP3 H178365 2.086 10.723 13.665 0.6018 0.9686 -0.3972 4420TIP3 H278366 1.975 10.800 13.734 -0.8084 -0.6176 -0.8092 4421TIP3 OH278367 1.256 5.424 10.113 0.2308 0.4274 0.9361 4421TIP3 H178368 1.323 5.444 10.048 -0.7218 1.0958 0.1234 4421TIP3 H278369 1.305 5.399 10.192 1.4152 0.6970 0.3060 4422TIP3 OH278370 8.307 4.480 0.848 0.0001 0.1964 -1.1307 4422TIP3 H178371 8.370 4.500 0.917 -0.4530 -2.6400 0.2421 4422TIP3 H278372 8.228 4.528 0.874 1.2163 3.2518 -2.5238 4423TIP3 OH278373 11.848 10.039 8.515 -0.1560 0.4538 -0.2905 4423TIP3 H178374 11.919 10.103 8.520 0.6872 -0.3643 -1.1947 4423TIP3 H278375 11.769 10.091 8.507 0.5439 1.3962 -1.4576 4424TIP3 OH278376 11.900 5.205 3.921 -0.2844 -0.5677 0.0695 4424TIP3 H178377 11.923 5.272 3.856 0.6765 -0.2515 0.7210 4424TIP3 H278378 11.893 5.125 3.870 -0.3129 -0.1829 -0.5502 4425TIP3 OH278379 10.269 7.806 2.705 0.0064 -0.7954 0.1923 4425TIP3 H178380 10.274 7.815 2.801 -0.2372 -1.6694 0.2889 4425TIP3 H278381 10.194 7.860 2.680 -0.6662 -1.5172 0.6272 4426TIP3 OH278382 1.985 2.490 14.010 0.7783 0.2000 -0.1774 4426TIP3 H178383 2.034 2.569 14.032 -0.0617 0.4844 0.7267 4426TIP3 H278384 2.025 2.459 13.929 1.7617 0.9998 -0.0159 4427TIP3 OH278385 0.979 10.935 10.072 0.4162 0.8197 -0.0236 4427TIP3 H178386 1.059 10.904 10.028 1.0220 1.6520 0.4664 4427TIP3 H278387 0.994 11.029 10.084 -0.5416 0.9341 0.2948 4428TIP3 OH278388 10.263 1.301 0.850 0.3905 0.7108 0.1454 4428TIP3 H178389 10.265 1.388 0.810 -0.4738 0.4562 -0.4738 4428TIP3 H278390 10.306 1.244 0.786 -2.0922 0.0730 -1.0662 4429TIP3 OH278391 11.782 10.335 10.300 0.6835 0.1155 0.0252 4429TIP3 H178392 11.709 10.380 10.342 0.6158 -0.6488 0.7775 4429TIP3 H278393 11.819 10.280 10.370 1.7096 0.1695 -0.4555 4430TIP3 OH278394 9.314 0.613 4.128 0.3206 -0.2441 0.1166 4430TIP3 H178395 9.394 0.629 4.177 0.1093 1.8030 -0.1039 4430TIP3 H278396 9.344 0.597 4.038 0.5049 0.4932 0.0382 4431TIP3 OH278397 10.804 2.969 2.646 -0.4760 0.0071 -0.0788 4431TIP3 H178398 10.772 2.973 2.737 -1.6077 -1.3468 -0.3856 4431TIP3 H278399 10.815 2.875 2.629 -0.1842 0.2592 -1.3152 4432TIP3 OH278400 10.326 7.573 13.547 0.5691 0.8603 0.3254 4432TIP3 H178401 10.359 7.618 13.469 -1.9442 2.8423 0.2395 4432TIP3 H278402 10.355 7.628 13.620 1.9332 -0.3598 0.7520 4433TIP3 OH278403 9.193 5.170 1.309 0.0105 -0.2408 0.0893 4433TIP3 H178404 9.161 5.206 1.392 1.1865 0.7225 0.1520 4433TIP3 H278405 9.196 5.245 1.250 -1.6608 -1.0642 -1.1424 4434TIP3 OH278406 8.485 2.477 1.632 0.5922 -0.1080 0.7768 4434TIP3 H178407 8.530 2.560 1.649 2.3325 -1.0708 1.0216 4434TIP3 H278408 8.554 2.417 1.605 -0.1136 -2.3546 3.5269 4435TIP3 OH278409 9.534 1.011 9.474 -0.1835 -0.4177 0.0163 4435TIP3 H178410 9.626 0.984 9.478 0.4805 1.7736 1.5643 4435TIP3 H278411 9.502 0.999 9.563 -0.2429 2.2662 0.4451 4436TIP3 OH278412 5.514 7.056 10.565 0.5005 1.0456 -0.1272 4436TIP3 H178413 5.602 7.065 10.602 0.6780 -1.1647 0.1426 4436TIP3 H278414 5.488 6.967 10.588 -1.6480 1.4947 -0.5968 4437TIP3 OH278415 9.001 11.388 13.849 -0.1602 0.1162 0.0372 4437TIP3 H178416 8.914 11.348 13.854 -1.3505 2.5975 2.9026 4437TIP3 H278417 8.989 11.466 13.795 0.2342 0.4986 0.4847 4438TIP3 OH278418 4.961 1.586 4.885 0.2216 0.1952 0.2704 4438TIP3 H178419 5.010 1.507 4.863 -0.3494 0.0283 -0.4639 4438TIP3 H278420 4.941 1.578 4.978 2.8396 0.9699 0.9702 4439TIP3 OH278421 7.613 3.148 11.274 0.1014 -0.6801 -0.1125 4439TIP3 H178422 7.547 3.093 11.232 -2.1736 0.9162 1.1193 4439TIP3 H278423 7.574 3.236 11.274 1.4963 0.0227 2.1808 4440TIP3 OH278424 3.317 3.032 13.215 -1.0558 0.2032 0.1924 4440TIP3 H178425 3.230 2.996 13.197 -0.1684 -1.6292 -0.7000 4440TIP3 H278426 3.340 3.082 13.136 -0.0970 -1.9022 -0.9619 4441TIP3 OH278427 6.666 8.687 3.121 -0.1067 0.1428 -0.4490 4441TIP3 H178428 6.747 8.721 3.082 0.4034 -1.6982 -1.0814 4441TIP3 H278429 6.674 8.711 3.214 2.5075 -2.2503 0.0897 4442TIP3 OH278430 9.418 9.742 11.039 0.4018 0.0934 0.2704 4442TIP3 H178431 9.439 9.701 10.955 0.7383 1.2831 -0.2420 4442TIP3 H278432 9.488 9.713 11.098 -0.2778 -1.4064 0.3910 4443TIP3 OH278433 3.442 0.416 4.673 0.6673 0.2778 0.0608 4443TIP3 H178434 3.443 0.385 4.582 0.9607 -0.2850 0.2513 4443TIP3 H278435 3.413 0.340 4.724 -1.2956 1.0982 0.2625 4444TIP3 OH278436 7.031 4.658 0.846 -0.3567 -0.1057 -0.2502 4444TIP3 H178437 7.118 4.672 0.810 -0.0376 1.0823 0.9094 4444TIP3 H278438 7.045 4.605 0.925 -0.9785 -2.1214 -1.4220 4445TIP3 OH278439 0.538 3.033 11.234 -0.0965 -0.0901 0.2778 4445TIP3 H178440 0.482 3.079 11.298 2.3575 3.2208 0.3037 4445TIP3 H278441 0.501 3.056 11.149 0.4287 0.9980 0.3340 4446TIP3 OH278442 7.745 7.469 1.053 -0.4583 -0.2038 -0.2443 4446TIP3 H178443 7.737 7.398 1.117 0.4120 0.0951 0.2107 4446TIP3 H278444 7.720 7.548 1.101 -0.1426 -0.0263 -0.3665 4447TIP3 OH278445 6.704 10.599 4.716 -0.2431 -0.0673 0.1845 4447TIP3 H178446 6.780 10.632 4.764 1.6258 -1.1502 -1.8181 4447TIP3 H278447 6.639 10.580 4.783 0.3773 2.9783 1.7944 4448TIP3 OH278448 10.484 1.353 11.504 0.3921 -0.1673 -0.6629 4448TIP3 H178449 10.408 1.410 11.491 1.0623 1.1394 0.8172 4448TIP3 H278450 10.555 1.397 11.456 1.7897 2.3218 3.2470 4449TIP3 OH278451 9.945 5.645 12.517 0.5597 -0.6699 0.2051 4449TIP3 H178452 10.008 5.668 12.449 0.2946 -0.2583 0.0925 4449TIP3 H278453 9.994 5.591 12.579 0.7145 -1.3176 -0.4831 4450TIP3 OH278454 10.635 7.663 10.366 -0.4442 -0.2591 -0.7387 4450TIP3 H178455 10.553 7.695 10.403 0.8353 2.9046 -0.2744 4450TIP3 H278456 10.644 7.710 10.283 1.2818 0.2109 -0.3281 4451TIP3 OH278457 2.193 9.670 10.707 -0.3736 -0.2801 0.4369 4451TIP3 H178458 2.187 9.577 10.685 -1.0494 -0.0632 -0.3603 4451TIP3 H278459 2.263 9.702 10.650 -0.2362 -0.2700 0.6109 4452TIP3 OH278460 1.100 4.152 4.056 -0.4024 0.2013 -0.3322 4452TIP3 H178461 1.073 4.066 4.087 -0.9503 -0.0712 -1.4982 4452TIP3 H278462 1.178 4.135 4.003 0.1895 0.5812 0.4026 4453TIP3 OH278463 4.634 12.164 3.023 0.0661 0.0915 0.2158 4453TIP3 H178464 4.630 12.255 2.993 0.2581 -0.4173 -1.5133 4453TIP3 H278465 4.563 12.121 2.976 2.3526 -1.4203 -2.1489 4454TIP3 OH278466 10.444 2.690 2.509 -0.5945 -0.2973 0.1191 4454TIP3 H178467 10.457 2.732 2.423 -0.0594 1.1356 0.8656 4454TIP3 H278468 10.521 2.717 2.560 0.0604 -2.6587 0.5046 4455TIP3 OH278469 0.628 6.053 12.241 0.0477 -0.0960 0.4946 4455TIP3 H178470 0.625 6.138 12.284 -2.0203 0.7530 -1.1164 4455TIP3 H278471 0.636 6.073 12.147 2.8204 -1.8161 0.2640 4456TIP3 OH278472 10.427 1.584 14.189 -0.0734 -0.0388 0.1659 4456TIP3 H178473 10.453 1.573 0.047 -1.7730 1.6207 0.9365 4456TIP3 H278474 10.457 1.672 14.166 -0.4087 -0.1139 -0.5889 4457TIP3 OH278475 6.791 3.626 11.495 0.0984 -0.5655 0.2141 4457TIP3 H178476 6.752 3.589 11.574 -1.4011 -1.6698 -0.9733 4457TIP3 H278477 6.742 3.585 11.423 1.3081 0.5111 -1.2831 4458TIP3 OH278478 5.505 6.862 9.303 0.2667 -0.1957 -0.2364 4458TIP3 H178479 5.530 6.926 9.369 0.6718 0.3623 -0.9223 4458TIP3 H278480 5.409 6.861 9.305 0.1862 1.6098 -1.3016 4459TIP3 OH278481 11.418 5.354 5.724 0.2798 -0.3548 -0.1206 4459TIP3 H178482 11.368 5.436 5.726 0.1057 -0.4437 -0.6734 4459TIP3 H278483 11.497 5.374 5.775 1.1293 0.7683 -1.7634 4460TIP3 OH278484 8.015 0.845 1.194 0.3820 0.2945 0.5278 4460TIP3 H178485 8.092 0.890 1.161 0.6631 0.3802 1.3004 4460TIP3 H278486 8.049 0.767 1.238 -0.0069 0.0763 0.4506 4461TIP3 OH278487 10.611 8.944 2.116 0.2087 -0.8773 -0.4151 4461TIP3 H178488 10.559 8.864 2.123 1.8051 -1.7756 2.9662 4461TIP3 H278489 10.561 9.010 2.163 0.7868 -1.0231 0.4314 4462TIP3 OH278490 3.888 6.182 11.312 -0.3182 0.4823 0.4143 4462TIP3 H178491 3.981 6.159 11.307 -0.3758 0.0861 1.0377 4462TIP3 H278492 3.845 6.115 11.259 -0.4920 -0.9880 2.2813 4463TIP3 OH278493 1.217 12.042 1.582 1.0729 0.7244 -0.3719 4463TIP3 H178494 1.123 12.061 1.590 0.7010 -1.3406 1.1894 4463TIP3 H278495 1.220 11.956 1.539 2.2193 0.5415 0.0530 4464TIP3 OH278496 0.429 12.025 12.250 -0.6030 -0.2661 0.3092 4464TIP3 H178497 0.340 11.995 12.267 -0.8207 0.1923 0.0160 4464TIP3 H278498 0.430 12.117 12.278 -0.2916 -0.1993 0.0964 4465TIP3 OH278499 9.529 11.341 0.267 0.0880 -0.3948 -0.5904 4465TIP3 H178500 9.474 11.301 0.334 0.5918 -1.7041 -0.9283 4465TIP3 H278501 9.518 11.285 0.190 -0.3746 1.0018 -1.5789 4466TIP3 OH278502 3.126 4.041 2.267 -0.3325 -0.2789 -0.2165 4466TIP3 H178503 3.041 4.082 2.282 0.0384 0.8346 -1.0012 4466TIP3 H278504 3.113 3.986 2.190 0.3939 2.4645 -2.4754 4467TIP3 OH278505 0.332 3.863 11.793 -0.2100 -0.6551 0.0364 4467TIP3 H178506 0.351 3.934 11.731 -3.8042 -0.1435 -0.6556 4467TIP3 H278507 0.343 3.784 11.741 -1.7622 -0.2868 -0.9285 4468TIP3 OH278508 6.107 5.081 11.475 -0.7316 0.3366 0.2179 4468TIP3 H178509 6.069 5.134 11.545 -0.5274 0.9645 -0.1361 4468TIP3 H278510 6.174 5.138 11.436 0.4507 -0.6634 0.7033 4469TIP3 OH278511 4.541 10.252 0.511 -0.5135 0.2837 -0.4370 4469TIP3 H178512 4.509 10.170 0.547 -2.1193 -0.4773 -3.2560 4469TIP3 H278513 4.632 10.259 0.541 -0.3904 -2.4352 0.0124 4470TIP3 OH278514 9.928 1.423 4.617 -0.4225 -0.2745 -0.2010 4470TIP3 H178515 10.021 1.446 4.612 -0.8171 1.4430 -0.2143 4470TIP3 H278516 9.884 1.490 4.565 -2.0820 1.7435 3.4411 4471TIP3 OH278517 1.801 1.128 0.069 0.3295 0.3188 0.2415 4471TIP3 H178518 1.834 1.207 0.026 0.8684 -0.2931 -0.5027 4471TIP3 H278519 1.791 1.064 14.231 0.5074 -0.4751 0.9078 4472TIP3 OH278520 2.953 12.221 5.351 -0.2807 -0.8866 -0.0907 4472TIP3 H178521 2.961 12.134 5.312 -3.1685 -0.2961 -2.3475 4472TIP3 H278522 2.999 0.018 5.291 -2.9564 -0.2534 -1.6914 4473TIP3 OH278523 1.218 1.675 0.709 -0.3777 -0.3012 -0.2097 4473TIP3 H178524 1.140 1.623 0.728 0.4405 -0.9219 1.7544 4473TIP3 H278525 1.281 1.612 0.675 -0.9740 0.3577 -2.6825 4474TIP3 OH278526 11.091 11.372 10.786 -0.2421 -0.2456 -0.1654 4474TIP3 H178527 11.110 11.370 10.693 -1.7898 1.0542 -0.5543 4474TIP3 H278528 11.175 11.394 10.827 0.5047 -1.0779 -1.2027 4475TIP3 OH278529 8.344 5.196 14.224 -0.2258 0.4209 0.4665 4475TIP3 H178530 8.406 5.174 0.060 0.9955 1.8185 -0.1223 4475TIP3 H278531 8.380 5.276 14.184 -1.8539 0.6721 -0.5904 4476TIP3 OH278532 10.934 9.821 5.699 -0.5205 0.0188 0.2913 4476TIP3 H178533 11.008 9.785 5.650 -0.6426 -0.7112 0.6260 4476TIP3 H278534 10.961 9.911 5.721 1.3613 -0.9728 2.5511 4477TIP3 OH278535 4.118 1.915 1.249 -0.4931 -0.0419 0.5159 4477TIP3 H178536 4.210 1.940 1.241 -0.0288 -1.5234 0.8253 4477TIP3 H278537 4.072 1.970 1.187 0.4132 1.6670 1.2968 4478TIP3 OH278538 9.006 2.079 12.371 -0.2756 0.1481 0.6192 4478TIP3 H178539 9.047 1.998 12.401 0.1090 0.1582 0.1306 4478TIP3 H278540 8.944 2.051 12.304 1.0274 0.3851 -0.7417 4479TIP3 OH278541 2.252 12.144 3.583 0.0202 -0.2878 0.4811 4479TIP3 H178542 2.307 12.084 3.632 -1.1793 -0.5985 1.4984 4479TIP3 H278543 2.164 12.133 3.621 -0.4979 1.0959 -0.2361 4480TIP3 OH278544 4.861 8.154 13.045 0.1622 0.0379 -0.5687 4480TIP3 H178545 4.853 8.062 13.019 -1.0510 -0.0718 0.1222 4480TIP3 H278546 4.865 8.151 13.141 -0.9731 0.7553 -0.4782 4481TIP3 OH278547 1.601 0.767 13.894 -0.0499 -0.0378 0.1129 4481TIP3 H178548 1.663 0.696 13.878 0.6210 -0.5672 4.0031 4481TIP3 H278549 1.613 0.826 13.820 2.5824 -1.8254 -1.0400 4482TIP3 OH278550 7.363 10.335 1.327 0.2891 -0.0074 0.5791 4482TIP3 H178551 7.418 10.401 1.369 -0.2530 -0.8388 2.7386 4482TIP3 H278552 7.339 10.275 1.398 0.1543 -2.1250 -1.1335 4483TIP3 OH278553 9.163 4.849 10.786 -0.3548 -0.2825 0.3639 4483TIP3 H178554 9.102 4.877 10.853 1.3575 0.6503 1.6119 4483TIP3 H278555 9.210 4.929 10.761 -1.2768 -0.4836 -2.3803 4484TIP3 OH278556 7.146 6.736 1.258 0.2202 -0.3877 -0.1103 4484TIP3 H178557 7.087 6.732 1.183 -0.1295 1.8593 -0.0037 4484TIP3 H278558 7.097 6.694 1.329 -0.9224 0.6464 -0.2582 4485TIP3 OH278559 7.087 5.739 5.752 -0.1346 -0.3788 -0.3406 4485TIP3 H178560 7.074 5.777 5.839 -0.0267 0.3386 -0.6326 4485TIP3 H278561 7.004 5.694 5.733 -0.6320 0.5404 -0.3963 4486TIP3 OH278562 7.655 3.116 11.000 0.0262 -0.4496 0.1656 4486TIP3 H178563 7.685 3.197 10.959 -0.2654 0.0299 0.8700 4486TIP3 H278564 7.696 3.116 11.086 -0.8561 -0.4903 0.5950 4487TIP3 OH278565 10.478 10.417 1.214 0.2465 0.0122 -0.2295 4487TIP3 H178566 10.388 10.394 1.191 0.3026 0.1819 -0.6178 4487TIP3 H278567 10.502 10.354 1.282 -0.1739 -0.0176 -0.0997 4488TIP3 OH278568 9.919 5.693 2.296 -0.3900 0.1761 0.1817 4488TIP3 H178569 9.947 5.781 2.320 1.4412 -0.9037 2.3003 4488TIP3 H278570 9.846 5.674 2.355 -0.5937 0.1627 -0.0731 4489TIP3 OH278571 8.474 12.187 11.577 0.5976 0.7231 -0.1299 4489TIP3 H178572 8.386 12.222 11.588 0.3968 -0.4947 3.0358 4489TIP3 H278573 8.531 0.003 11.582 -0.1643 1.3253 -0.4282 4490TIP3 OH278574 1.959 11.440 5.386 -0.1912 0.6441 0.2393 4490TIP3 H178575 1.897 11.368 5.392 0.5199 0.1033 2.2618 4490TIP3 H278576 1.912 11.515 5.421 0.3949 0.0965 2.3647 4491TIP3 OH278577 6.572 4.236 2.145 -0.1723 0.6847 0.7145 4491TIP3 H178578 6.491 4.287 2.139 -0.8963 -0.4938 -0.2234 4491TIP3 H278579 6.543 4.147 2.165 0.8055 0.0585 -0.4830 4492TIP3 OH278580 0.554 3.648 12.486 0.1102 -0.5540 -0.1529 4492TIP3 H178581 0.503 3.728 12.498 0.0644 -0.2926 -1.7762 4492TIP3 H278582 0.635 3.676 12.444 -0.5037 -1.4613 -2.0683 4493TIP3 OH278583 6.952 0.921 4.558 -0.5243 0.4185 -0.4773 4493TIP3 H178584 6.899 0.949 4.483 1.0169 1.5046 -1.2073 4493TIP3 H278585 6.953 0.997 4.617 3.2107 1.9433 -2.2009 4494TIP3 OH278586 11.391 10.835 9.516 0.2832 0.0149 0.4407 4494TIP3 H178587 11.483 10.819 9.537 0.6925 -0.9744 -1.8095 4494TIP3 H278588 11.389 10.921 9.475 0.3712 -0.3486 -0.3415 4495TIP3 OH278589 10.880 1.923 3.550 0.0474 -0.3174 -0.2547 4495TIP3 H178590 10.975 1.912 3.546 0.0882 -0.2499 0.4170 4495TIP3 H278591 10.862 1.947 3.641 -0.5578 0.2087 -0.4997 4496TIP3 OH278592 7.008 11.756 0.236 0.1930 0.2699 0.0798 4496TIP3 H178593 6.932 11.697 0.232 1.2906 -1.1674 -0.3918 4496TIP3 H278594 6.996 11.804 0.318 -0.4881 -0.9777 0.7537 4497TIP3 OH278595 10.144 3.929 2.677 0.6664 -0.0923 0.2040 4497TIP3 H178596 10.061 3.953 2.718 1.8313 0.8536 2.1543 4497TIP3 H278597 10.157 3.995 2.609 0.9370 1.1767 1.4714 4498TIP3 OH278598 4.205 1.448 13.112 0.2227 -0.7455 -0.3120 4498TIP3 H178599 4.295 1.480 13.118 -0.7977 2.1890 1.3040 4498TIP3 H278600 4.181 1.428 13.202 -1.2093 -0.0170 -0.5162 4499TIP3 OH278601 1.972 5.389 0.688 -0.2657 0.0153 -0.0934 4499TIP3 H178602 2.043 5.327 0.707 0.0220 0.0890 -0.8694 4499TIP3 H278603 1.953 5.430 0.772 -0.4293 -1.0881 0.4226 4500TIP3 OH278604 7.652 1.649 0.999 -0.2018 0.9846 -0.1015 4500TIP3 H178605 7.629 1.707 0.926 -0.8935 -1.8534 -2.3443 4500TIP3 H278606 7.572 1.600 1.017 1.0936 -1.4949 -0.5895 4501TIP3 OH278607 0.759 4.492 11.223 0.8208 0.1650 -0.1545 4501TIP3 H178608 0.768 4.410 11.175 0.2631 1.5049 -2.6694 4501TIP3 H278609 0.808 4.556 11.172 -2.3360 2.3301 -0.7667 4502TIP3 OH278610 11.336 5.797 11.225 0.6389 0.3809 0.2864 4502TIP3 H178611 11.338 5.712 11.181 2.4900 1.0079 -0.9520 4502TIP3 H278612 11.280 5.851 11.168 1.9670 0.8241 -0.6322 4503TIP3 OH278613 2.630 10.421 4.684 -0.7720 0.6982 0.1079 4503TIP3 H178614 2.553 10.365 4.683 -1.3452 1.4737 -0.5932 4503TIP3 H278615 2.627 10.469 4.601 -0.1869 1.6095 0.5823 4504TIP3 OH278616 3.783 0.356 4.029 0.5897 0.1043 -0.2036 4504TIP3 H178617 3.713 0.415 4.056 0.1133 0.7196 -2.5218 4504TIP3 H278618 3.760 0.272 4.068 -1.1665 0.4325 -0.4539 4505TIP3 OH278619 4.353 10.024 3.124 0.2951 -0.6208 0.0143 4505TIP3 H178620 4.356 10.059 3.213 -1.2029 0.9159 -0.5024 4505TIP3 H278621 4.398 9.940 3.130 0.1207 -0.6046 2.2409 4506TIP3 OH278622 1.107 6.172 10.635 -0.7432 0.4724 -0.0979 4506TIP3 H178623 1.164 6.229 10.584 -2.7916 2.7355 -0.0661 4506TIP3 H278624 1.027 6.165 10.582 -1.1372 -1.1171 0.6413 4507TIP3 OH278625 8.856 3.985 4.251 0.5996 -0.7269 0.8764 4507TIP3 H178626 8.934 3.961 4.301 0.6659 -1.4782 0.4268 4507TIP3 H278627 8.883 4.061 4.199 1.0003 -0.9097 0.8145 4508TIP3 OH278628 6.205 1.359 1.948 0.2975 -0.3562 0.1979 4508TIP3 H178629 6.226 1.367 2.041 -0.6156 -1.3259 0.5181 4508TIP3 H278630 6.285 1.386 1.903 1.9891 -3.0573 1.3064 4509TIP3 OH278631 4.800 12.149 2.372 -0.0754 0.1209 -0.9025 4509TIP3 H178632 4.882 12.184 2.409 0.2480 -1.2665 -0.2222 4509TIP3 H278633 4.752 12.116 2.448 -0.0225 -1.5515 -1.5475 4510TIP3 OH278634 4.276 11.163 11.842 -0.0426 0.1388 -0.1412 4510TIP3 H178635 4.303 11.171 11.934 0.6343 1.2861 -0.4130 4510TIP3 H278636 4.335 11.223 11.795 -1.0215 0.3089 -1.1901 4511TIP3 OH278637 10.153 3.180 1.473 -0.0300 0.1049 0.2610 4511TIP3 H178638 10.069 3.215 1.444 0.4912 -1.0349 -3.0696 4511TIP3 H278639 10.178 3.235 1.548 -3.1411 1.2077 0.6313 4512TIP3 OH278640 8.707 3.743 2.323 0.1621 0.1042 0.5445 4512TIP3 H178641 8.626 3.704 2.357 1.0877 -2.2679 0.1681 4512TIP3 H278642 8.678 3.797 2.249 -1.1933 0.3041 1.1861 4513TIP3 OH278643 6.097 4.047 2.221 -0.0066 -0.5257 -0.4138 4513TIP3 H178644 6.065 3.993 2.293 0.6243 -0.2144 0.1110 4513TIP3 H278645 6.018 4.068 2.170 -0.4889 -0.6098 0.2771 4514TIP3 OH278646 4.455 10.170 1.292 -0.2599 -0.3238 0.1556 4514TIP3 H178647 4.369 10.166 1.250 -0.7395 -0.7328 1.1530 4514TIP3 H278648 4.460 10.258 1.329 -0.4536 -0.4767 0.5381 4515TIP3 OH278649 11.856 2.848 10.887 0.1256 -0.1693 0.2080 4515TIP3 H178650 11.936 2.862 10.836 0.6249 1.0945 1.2755 4515TIP3 H278651 11.867 2.903 10.964 -1.6959 -0.1277 0.4865 4516TIP3 OH278652 0.570 5.224 3.243 -0.1543 1.0407 -0.4018 4516TIP3 H178653 0.605 5.209 3.155 -1.7039 1.5888 -1.1534 4516TIP3 H278654 0.477 5.243 3.229 -0.9125 -0.8541 1.5324 4517TIP3 OH278655 7.125 10.080 4.530 0.2460 0.3867 0.7668 4517TIP3 H178656 7.173 10.162 4.523 -0.0756 0.8434 3.2026 4517TIP3 H278657 7.178 10.025 4.587 -0.4604 -0.3923 0.7020 4518TIP3 OH278658 4.378 7.882 5.463 0.0847 0.0475 -0.4324 4518TIP3 H178659 4.286 7.872 5.489 0.3409 -2.0007 -0.1574 4518TIP3 H278660 4.381 7.847 5.374 0.9192 -1.6611 0.2403 4519TIP3 OH278661 6.511 11.722 0.360 0.1205 0.1031 0.0853 4519TIP3 H178662 6.550 11.796 0.406 -0.9290 0.5125 0.3459 4519TIP3 H278663 6.418 11.724 0.384 -0.3225 -0.1031 -1.4687 4520TIP3 OH278664 0.615 11.019 3.032 -0.2631 -0.7643 0.1792 4520TIP3 H178665 0.691 11.040 2.978 0.6659 -2.5311 0.7360 4520TIP3 H278666 0.597 11.100 3.080 -1.3851 0.9980 -2.9606 4521TIP3 OH278667 3.480 2.409 3.216 -0.3748 0.7178 0.1526 4521TIP3 H178668 3.570 2.418 3.187 0.8026 -2.2312 2.4058 4521TIP3 H278669 3.462 2.490 3.265 1.0629 1.2916 -0.2243 4522TIP3 OH278670 7.690 3.695 10.175 0.4678 -0.2254 -0.2408 4522TIP3 H178671 7.650 3.715 10.259 -1.1043 0.7740 -1.1902 4522TIP3 H278672 7.692 3.599 10.172 1.7239 -0.2955 1.4351 4523TIP3 OH278673 4.966 12.199 0.314 -0.1102 0.1891 0.7689 4523TIP3 H178674 4.923 0.004 0.368 -1.0186 0.8662 -0.7111 4523TIP3 H278675 4.899 12.172 0.252 0.6706 -1.1348 0.4593 4524TIP3 OH278676 2.912 2.833 9.256 -0.0649 0.5048 0.1473 4524TIP3 H178677 2.941 2.924 9.261 2.4556 -0.2571 1.1675 4524TIP3 H278678 2.824 2.834 9.293 -0.4568 2.6509 -0.7412 4525TIP3 OH278679 8.410 3.281 5.120 -0.5155 -0.8730 -0.5333 4525TIP3 H178680 8.393 3.337 5.195 -0.0392 -0.7988 -0.4767 4525TIP3 H278681 8.500 3.301 5.095 -1.3958 0.9182 -2.6462 4526TIP3 OH278682 3.129 7.772 12.149 0.0744 0.1044 -0.3218 4526TIP3 H178683 3.043 7.734 12.163 0.7881 -1.3844 0.2958 4526TIP3 H278684 3.177 7.755 12.230 1.7969 -1.6036 -1.5916 4527TIP3 OH278685 5.933 2.813 0.830 0.8565 -0.5703 -0.4158 4527TIP3 H178686 5.875 2.742 0.803 1.3569 -0.4083 -1.9950 4527TIP3 H278687 5.876 2.873 0.878 0.5016 -2.1935 1.3379 4528TIP3 OH278688 6.839 11.025 0.573 -0.0708 0.0551 0.4904 4528TIP3 H178689 6.844 11.046 0.666 -0.0830 -0.5574 0.6349 4528TIP3 H278690 6.903 10.956 0.561 -1.2576 -1.0670 0.3981 4529TIP3 OH278691 3.783 3.401 10.601 -0.4541 -0.5072 -0.0519 4529TIP3 H178692 3.732 3.382 10.522 0.1107 -1.5584 -0.1875 4529TIP3 H278693 3.747 3.340 10.667 0.7552 -1.4330 -0.2136 4530TIP3 OH278694 5.266 8.306 0.669 0.3491 -0.0886 -0.6474 4530TIP3 H178695 5.286 8.391 0.707 0.4938 -0.6167 0.4866 4530TIP3 H278696 5.297 8.312 0.579 -0.4223 1.3454 -0.8490 4531TIP3 OH278697 3.252 2.128 2.672 -0.4750 -0.2149 0.1792 4531TIP3 H178698 3.189 2.118 2.602 0.2291 2.4152 -0.9359 4531TIP3 H278699 3.337 2.112 2.631 -0.1224 0.4098 0.6386 4532TIP3 OH278700 11.669 11.979 9.593 -0.0507 -0.3586 0.3316 4532TIP3 H178701 11.605 12.049 9.606 -1.5099 -1.6415 0.3238 4532TIP3 H278702 11.629 11.922 9.528 0.3543 -2.0885 1.5464 4533TIP3 OH278703 8.156 7.862 0.327 0.2726 -0.3226 -0.4109 4533TIP3 H178704 8.081 7.803 0.320 -0.7050 0.6198 1.2908 4533TIP3 H278705 8.123 7.936 0.378 2.0446 0.6891 -0.6620 4534TIP3 OH278706 1.520 8.072 13.218 0.5588 -0.1599 -0.5682 4534TIP3 H178707 1.517 8.068 13.122 0.4425 2.9053 -0.7828 4534TIP3 H278708 1.488 8.160 13.239 1.0647 -0.5807 2.2769 4535TIP3 OH278709 3.710 9.507 4.670 0.0804 0.0863 -0.0452 4535TIP3 H178710 3.712 9.449 4.745 -2.7908 0.9071 0.7937 4535TIP3 H278711 3.697 9.594 4.707 -3.3209 0.3183 -1.4020 4536TIP3 OH278712 7.034 4.032 9.977 -0.5701 0.5320 0.6384 4536TIP3 H178713 6.985 4.025 10.059 -1.0835 0.0333 0.2934 4536TIP3 H278714 7.126 4.040 10.004 -0.6190 -0.8011 1.2316 4537TIP3 OH278715 7.098 6.673 10.698 0.0255 -0.0067 0.5023 4537TIP3 H178716 7.164 6.651 10.764 -0.1183 -0.2465 0.5673 4537TIP3 H278717 7.055 6.752 10.731 -0.2412 -0.2895 0.8355 4538TIP3 OH278718 2.009 10.383 0.253 0.3289 0.1171 0.0820 4538TIP3 H178719 2.036 10.393 0.344 1.4194 -0.2341 -0.1831 4538TIP3 H278720 1.915 10.404 0.253 0.8434 2.8050 0.8164 4539TIP3 OH278721 10.581 1.451 4.326 0.3646 -0.0958 0.6071 4539TIP3 H178722 10.656 1.502 4.297 -0.4711 -0.3712 -2.3390 4539TIP3 H278723 10.505 1.505 4.303 -0.4708 -1.9141 -1.1827 4540TIP3 OH278724 8.934 9.265 4.262 -0.2711 -0.3840 0.1224 4540TIP3 H178725 8.943 9.357 4.238 0.9932 -0.4046 0.4060 4540TIP3 H278726 8.973 9.217 4.189 0.9165 -0.5771 0.8418 4541TIP3 OH278727 10.338 6.628 2.071 -0.0657 0.4946 -0.4774 4541TIP3 H178728 10.365 6.717 2.050 -1.3994 1.2815 0.9025 4541TIP3 H278729 10.419 6.579 2.080 1.1427 2.7110 3.5025 4542TIP3 OH278730 10.363 2.130 4.928 0.2108 -0.0274 0.6880 4542TIP3 H178731 10.424 2.204 4.935 -0.9258 0.9663 0.3983 4542TIP3 H278732 10.324 2.122 5.015 -1.4013 1.2866 0.1388 4543TIP3 OH278733 3.025 0.495 10.911 -0.0064 -0.2893 0.1240 4543TIP3 H178734 2.943 0.542 10.924 -0.2478 -0.2650 -1.3934 4543TIP3 H278735 3.086 0.539 10.971 -0.7132 0.6967 0.1555 4544TIP3 OH278736 5.487 12.168 14.182 -0.4116 0.1929 -0.0031 4544TIP3 H178737 5.408 12.117 14.198 -0.1301 -0.7832 -1.5196 4544TIP3 H278738 5.512 12.147 14.092 2.5708 -0.9279 0.9383 4545TIP3 OH278739 10.324 10.365 11.460 0.1979 -0.1156 0.3230 4545TIP3 H178740 10.393 10.373 11.394 0.1018 0.6428 0.3029 4545TIP3 H278741 10.311 10.271 11.470 1.5181 -0.2961 0.6128 4546TIP3 OH278742 6.357 2.921 12.290 0.0105 0.0028 0.3585 4546TIP3 H178743 6.436 2.954 12.247 -0.4689 -0.5507 -1.0175 4546TIP3 H278744 6.331 2.845 12.238 -1.7077 0.4686 0.4455 4547TIP3 OH278745 8.046 10.741 4.214 -0.2095 0.6960 -0.2022 4547TIP3 H178746 8.008 10.655 4.235 0.5910 -0.1380 -1.9377 4547TIP3 H278747 7.997 10.803 4.268 -1.3354 -0.7617 0.5289 4548TIP3 OH278748 5.242 9.564 4.295 -0.3194 0.0889 0.5957 4548TIP3 H178749 5.252 9.658 4.310 -0.5644 -0.0008 1.3716 4548TIP3 H278750 5.176 9.537 4.358 0.7421 -0.8453 1.3505 4549TIP3 OH278751 2.584 4.596 13.662 -0.2766 0.0755 -0.0573 4549TIP3 H178752 2.530 4.674 13.675 1.6296 1.5464 -0.5627 4549TIP3 H278753 2.588 4.585 13.567 -0.0426 -0.2783 -0.0089 4550TIP3 OH278754 4.803 6.185 2.068 0.3114 0.1085 -0.1402 4550TIP3 H178755 4.709 6.169 2.074 0.5503 -1.4950 -0.2704 4550TIP3 H278756 4.816 6.267 2.116 -1.0875 0.1343 0.2540 4551TIP3 OH278757 11.441 4.411 13.656 0.2837 0.0566 0.1284 4551TIP3 H178758 11.513 4.375 13.707 0.4001 -2.2324 -1.4767 4551TIP3 H278759 11.477 4.419 13.567 -1.9125 -3.4334 -1.3107 4552TIP3 OH278760 11.868 9.790 3.104 -0.0687 0.1404 0.3926 4552TIP3 H178761 11.863 9.831 3.018 0.7948 0.0254 0.2745 4552TIP3 H278762 11.941 9.728 3.096 1.8595 2.0473 1.9934 4553TIP3 OH278763 5.761 3.364 11.440 -0.2979 0.5537 0.5946 4553TIP3 H178764 5.780 3.458 11.445 0.5275 0.3972 0.4860 4553TIP3 H278765 5.795 3.328 11.522 -0.8426 0.3841 0.7498 4554TIP3 OH278766 5.978 1.329 11.765 -0.2814 0.0127 -0.6221 4554TIP3 H178767 6.036 1.328 11.689 0.4894 -0.0294 -0.0488 4554TIP3 H278768 6.029 1.286 11.834 -0.8527 0.3237 0.0015 4555TIP3 OH278769 8.875 1.240 9.041 -0.3352 0.2034 -0.2509 4555TIP3 H178770 8.873 1.329 9.076 -4.6985 -0.1337 0.9039 4555TIP3 H278771 8.818 1.242 8.965 -1.2466 -1.7343 0.3115 4556TIP3 OH278772 3.582 5.500 13.884 0.5561 0.6074 -0.5297 4556TIP3 H178773 3.583 5.526 13.976 2.2559 -0.6079 -0.1456 4556TIP3 H278774 3.489 5.497 13.861 0.0620 0.3748 1.3204 4557TIP3 OH278775 6.964 7.482 1.619 -0.4010 0.5703 0.4102 4557TIP3 H178776 6.896 7.419 1.645 0.3709 -1.6974 -2.5391 4557TIP3 H278777 6.916 7.551 1.574 -1.0046 0.5369 0.9816 4558TIP3 OH278778 5.644 4.196 3.440 -0.2598 -0.0429 -0.4251 4558TIP3 H178779 5.698 4.246 3.501 0.9113 -0.2907 -1.2177 4558TIP3 H278780 5.679 4.107 3.445 -0.8883 -0.3010 -0.6321 4559TIP3 OH278781 9.032 8.615 12.126 -0.0504 -0.3585 0.3502 4559TIP3 H178782 9.021 8.677 12.198 -2.4207 -0.1418 -0.1416 4559TIP3 H278783 9.071 8.666 12.056 -0.2524 0.1084 0.5776 4560TIP3 OH278784 3.641 10.798 1.024 0.0267 0.6093 -0.2653 4560TIP3 H178785 3.599 10.828 1.105 1.4145 1.0908 0.3060 4560TIP3 H278786 3.588 10.724 0.996 -1.0323 1.0131 0.5753 4561TIP3 OH278787 2.853 5.501 11.628 0.5354 -0.0088 -0.0006 4561TIP3 H178788 2.766 5.532 11.652 0.6421 0.0707 0.2968 4561TIP3 H278789 2.873 5.546 11.546 0.7004 0.7591 0.4431 4562TIP3 OH278790 5.796 4.795 4.497 -0.4990 -0.1006 0.1700 4562TIP3 H178791 5.785 4.744 4.417 -1.9961 -0.5936 0.6505 4562TIP3 H278792 5.789 4.886 4.468 0.0863 -0.2315 -0.4050 4563TIP3 OH278793 9.366 2.035 10.752 0.2404 -0.0116 -0.2931 4563TIP3 H178794 9.330 2.123 10.760 0.9030 0.1841 0.5708 4563TIP3 H278795 9.452 2.048 10.712 1.6078 0.0555 2.4738 4564TIP3 OH278796 10.245 10.963 0.700 -0.2903 0.8384 -0.2017 4564TIP3 H178797 10.273 11.003 0.617 -0.6279 2.1016 0.2623 4564TIP3 H278798 10.321 10.972 0.758 0.9551 -2.5019 -1.0958 4565TIP3 OH278799 8.562 9.472 10.725 -1.1384 0.2850 -0.2298 4565TIP3 H178800 8.571 9.473 10.821 1.0078 0.5072 -0.3781 4565TIP3 H278801 8.547 9.564 10.702 2.2015 0.9351 -0.2992 4566TIP3 OH278802 8.527 1.799 12.111 0.5587 0.4170 -0.1615 4566TIP3 H178803 8.572 1.814 12.194 1.6550 -0.6096 -0.5448 4566TIP3 H278804 8.481 1.881 12.094 -1.3388 0.0220 2.4174 4567TIP3 OH278805 1.242 1.294 1.782 0.2511 0.4199 0.3950 4567TIP3 H178806 1.194 1.317 1.703 1.2418 0.5632 -0.1739 4567TIP3 H278807 1.322 1.346 1.778 0.4998 0.1242 1.2866 4568TIP3 OH278808 7.823 4.900 11.265 0.3677 0.0519 -0.0948 4568TIP3 H178809 7.838 4.979 11.213 0.4080 0.3494 0.3601 4568TIP3 H278810 7.739 4.916 11.309 0.0013 -0.4818 -0.5824 4569TIP3 OH278811 3.152 0.719 0.240 -0.5108 -0.2091 0.6193 4569TIP3 H178812 3.123 0.638 0.282 -0.9189 -0.2863 0.2001 4569TIP3 H278813 3.216 0.691 0.174 -0.2836 -0.1425 0.8113 4570TIP3 OH278814 1.331 2.919 9.735 -0.1208 0.0981 -0.1576 4570TIP3 H178815 1.254 2.931 9.790 0.5105 0.6064 0.6433 4570TIP3 H278816 1.297 2.884 9.653 -0.9359 -2.2520 1.0928 4571TIP3 OH278817 7.773 0.336 9.293 0.2435 -0.0184 0.1884 4571TIP3 H178818 7.836 0.295 9.234 -1.4633 -0.5677 -1.3914 4571TIP3 H278819 7.736 0.408 9.242 -2.6542 -1.6610 -0.2897 4572TIP3 OH278820 6.282 12.252 2.435 0.5164 -0.2672 0.9513 4572TIP3 H178821 6.192 12.247 2.403 1.5656 2.3586 -3.0477 4572TIP3 H278822 6.325 12.174 2.398 1.3436 1.9751 -3.4859 4573TIP3 OH278823 2.361 1.064 9.311 -0.0479 0.3603 0.0112 4573TIP3 H178824 2.454 1.042 9.310 0.2985 1.6696 -1.6584 4573TIP3 H278825 2.352 1.130 9.379 -0.1181 -1.0206 1.3881 4574TIP3 OH278826 7.031 7.503 1.330 0.2485 0.2305 0.2980 4574TIP3 H178827 7.016 7.478 1.421 2.7179 1.7014 1.2164 4574TIP3 H278828 7.112 7.457 1.306 -0.1440 0.2002 -1.0029 4575TIP3 OH278829 4.984 10.395 11.015 -0.3477 0.4101 0.5396 4575TIP3 H178830 4.933 10.315 11.005 0.3504 0.0593 -0.2949 4575TIP3 H278831 4.934 10.461 10.967 -0.7776 0.4119 0.9878 4576TIP3 OH278832 2.859 8.701 11.859 -0.2953 0.2216 -0.1076 4576TIP3 H178833 2.878 8.699 11.952 -1.9000 -1.6288 0.2500 4576TIP3 H278834 2.880 8.790 11.831 0.4371 0.7366 1.9528 4577TIP3 OH278835 1.564 6.310 1.379 0.5203 -0.3495 0.8340 4577TIP3 H178836 1.546 6.234 1.435 2.5356 -0.0377 2.0088 4577TIP3 H278837 1.527 6.384 1.427 -1.6713 -0.5342 -0.4329 4578TIP3 OH278838 8.895 4.536 2.097 0.3243 -0.0825 0.7978 4578TIP3 H178839 8.980 4.543 2.140 -0.0712 -2.2852 2.0838 4578TIP3 H278840 8.870 4.626 2.078 3.0722 0.6139 0.0442 4579TIP3 OH278841 10.240 4.178 13.416 0.0170 -0.1957 0.1965 4579TIP3 H178842 10.277 4.266 13.414 0.7725 -0.4020 2.2497 4579TIP3 H278843 10.147 4.190 13.401 0.0980 0.9740 0.5497 4580TIP3 OH278844 6.109 4.584 13.421 -0.9023 0.4518 0.1132 4580TIP3 H178845 6.188 4.589 13.367 -0.3970 1.0066 0.8862 4580TIP3 H278846 6.043 4.633 13.372 -0.5541 0.6461 -0.1662 4581TIP3 OH278847 1.762 10.277 13.296 0.0564 -0.1833 0.9815 4581TIP3 H178848 1.760 10.198 13.242 -0.2059 0.9024 -0.6674 4581TIP3 H278849 1.792 10.346 13.237 1.5814 0.7360 2.7074 4582TIP3 OH278850 11.395 8.016 4.003 0.1590 -0.3287 -0.0348 4582TIP3 H178851 11.300 8.021 4.018 0.3931 -2.3386 3.0254 4582TIP3 H278852 11.406 7.938 3.949 0.1454 -2.0159 2.2453 4583TIP3 OH278853 0.029 6.290 2.244 0.0029 0.1189 -0.5609 4583TIP3 H178854 12.195 6.289 2.238 0.0079 1.4902 -1.2119 4583TIP3 H278855 0.058 6.252 2.161 0.0612 -2.7427 0.6715 4584TIP3 OH278856 6.478 10.019 2.445 -0.5459 -0.1082 -0.0783 4584TIP3 H178857 6.459 10.105 2.482 -1.8569 -0.7042 0.7213 4584TIP3 H278858 6.430 9.958 2.501 -1.0753 -1.2247 -1.6764 4585TIP3 OH278859 10.076 10.264 13.466 0.3932 0.2269 0.2374 4585TIP3 H178860 10.153 10.308 13.430 0.0756 1.5736 1.1261 4585TIP3 H278861 10.013 10.263 13.394 1.7634 -2.4382 -1.0613 4586TIP3 OH278862 5.794 5.655 0.877 -0.1638 -0.1296 0.4221 4586TIP3 H178863 5.854 5.598 0.925 0.6498 -0.1077 -0.5192 4586TIP3 H278864 5.841 5.738 0.870 0.8421 -0.8058 -2.4238 4587TIP3 OH278865 11.056 3.860 13.272 0.3593 -0.3794 -0.3761 4587TIP3 H178866 11.005 3.810 13.209 0.2507 -2.2732 1.1310 4587TIP3 H278867 11.132 3.805 13.291 1.7979 1.3531 -0.8233 4588TIP3 OH278868 10.621 1.247 4.027 -0.1416 -0.0172 0.1978 4588TIP3 H178869 10.583 1.229 3.941 -1.2943 3.5696 -0.2082 4588TIP3 H278870 10.690 1.311 4.010 -1.0156 1.4805 1.9697 4589TIP3 OH278871 2.047 2.269 2.942 0.0517 1.0092 -0.1671 4589TIP3 H178872 2.026 2.333 3.011 0.0440 -0.3625 1.1523 4589TIP3 H278873 2.126 2.225 2.973 -1.2036 -1.1964 0.1372 4590TIP3 OH278874 0.911 7.470 11.499 0.0768 -0.0746 0.2543 4590TIP3 H178875 0.874 7.416 11.429 0.3146 -1.5306 1.2289 4590TIP3 H278876 1.001 7.486 11.471 -0.5822 1.7024 -1.0842 4591TIP3 OH278877 9.969 0.287 0.212 -0.1598 0.1172 -0.6174 4591TIP3 H178878 10.006 0.205 0.246 -1.1234 -0.1673 -0.2283 4591TIP3 H278879 9.981 0.350 0.284 -0.2414 0.0847 -0.5760 4592TIP3 OH278880 1.019 4.697 3.499 0.0684 -0.7053 -0.2837 4592TIP3 H178881 0.972 4.743 3.569 -1.2437 -0.7537 -1.1055 4592TIP3 H278882 1.011 4.754 3.423 0.6716 -1.1009 -0.6549 4593TIP3 OH278883 3.781 10.427 2.821 -0.1980 -0.0465 0.0337 4593TIP3 H178884 3.702 10.459 2.778 1.4936 3.5216 -0.7664 4593TIP3 H278885 3.827 10.378 2.753 -0.9919 -0.8764 0.0756 4594TIP3 OH278886 5.587 1.094 8.826 -0.4351 -0.3546 -0.1538 4594TIP3 H178887 5.594 1.052 8.740 0.7140 1.4931 -1.0151 4594TIP3 H278888 5.537 1.173 8.810 0.5848 0.4886 0.6785 4595TIP3 OH278889 0.327 0.636 3.835 0.0160 0.0926 1.0816 4595TIP3 H178890 0.291 0.590 3.760 0.7730 1.3417 -0.0839 4595TIP3 H278891 0.285 0.722 3.834 2.5534 1.4500 -0.0790 4596TIP3 OH278892 4.679 9.963 9.431 -0.0285 0.3543 0.3047 4596TIP3 H178893 4.611 9.986 9.367 0.6070 -0.6477 -0.7812 4596TIP3 H278894 4.632 9.920 9.502 -0.7548 1.5080 0.5437 4597TIP3 OH278895 0.688 9.041 11.671 0.1468 0.7087 0.4957 4597TIP3 H178896 0.717 8.951 11.658 -0.6156 0.2879 1.5372 4597TIP3 H278897 0.768 9.093 11.665 0.6000 -0.0347 -0.0789 4598TIP3 OH278898 11.803 6.866 13.289 -0.3772 0.3445 -0.8017 4598TIP3 H178899 11.802 6.959 13.311 -2.0734 -0.0035 0.8980 4598TIP3 H278900 11.739 6.858 13.218 -2.3077 0.1759 0.8616 4599TIP3 OH278901 12.209 7.031 10.531 0.0977 -0.0707 0.6216 4599TIP3 H178902 12.189 6.957 10.589 0.1626 -2.0356 -1.7012 4599TIP3 H278903 12.123 7.059 10.499 0.2423 -2.1574 -1.8977 4600TIP3 OH278904 5.576 3.368 13.634 0.1947 -0.1985 -0.5335 4600TIP3 H178905 5.615 3.404 13.714 0.6312 0.8884 -1.2022 4600TIP3 H278906 5.649 3.324 13.590 0.1351 -0.1246 -0.7051 4601TIP3 OH278907 10.802 9.372 2.900 -0.5218 -0.4161 -1.0236 4601TIP3 H178908 10.724 9.377 2.955 -0.8290 0.6819 -1.5286 4601TIP3 H278909 10.872 9.409 2.953 -0.3495 -1.3352 -0.5967 4602TIP3 OH278910 11.071 0.850 10.731 -0.1460 0.2342 0.3272 4602TIP3 H178911 10.999 0.825 10.673 0.1013 1.4597 -0.5447 4602TIP3 H278912 11.027 0.884 10.809 -0.4966 -0.1324 0.2936 4603TIP3 OH278913 4.349 9.041 2.640 0.0840 1.1111 -0.3238 4603TIP3 H178914 4.309 9.038 2.553 -1.5123 1.9893 0.3352 4603TIP3 H278915 4.397 9.124 2.642 -1.3536 1.9653 0.2024 4604TIP3 OH278916 12.021 2.791 5.407 -0.0057 0.1929 -0.1113 4604TIP3 H178917 12.032 2.877 5.448 -2.7500 0.0694 1.1235 4604TIP3 H278918 11.991 2.734 5.478 0.9914 -1.6048 -1.0760 4605TIP3 OH278919 7.985 1.589 5.398 -0.2388 0.4004 0.9295 4605TIP3 H178920 7.979 1.676 5.435 -3.1528 1.7233 -2.1554 4605TIP3 H278921 7.898 1.551 5.409 1.0197 -2.3349 2.4399 4606TIP3 OH278922 4.768 10.370 4.885 -0.0589 0.1625 -0.4118 4606TIP3 H178923 4.812 10.454 4.873 -0.3324 0.4177 0.2891 4606TIP3 H278924 4.731 10.375 4.974 -0.0942 -0.6888 -0.3677 4607TIP3 OH278925 2.714 3.246 3.171 0.0997 -0.4934 -0.2807 4607TIP3 H178926 2.776 3.193 3.221 2.2792 1.7776 -0.3600 4607TIP3 H278927 2.718 3.211 3.083 -0.3467 -1.6922 0.1601 4608TIP3 OH278928 0.638 7.674 3.240 -0.3455 0.1007 -0.1645 4608TIP3 H178929 0.660 7.585 3.211 0.2506 -0.3776 1.6247 4608TIP3 H278930 0.641 7.669 3.335 0.4326 2.2318 -0.0312 4609TIP3 OH278931 8.474 6.471 11.356 0.3839 -0.0569 0.2194 4609TIP3 H178932 8.451 6.542 11.415 -2.7179 -0.0714 -0.8173 4609TIP3 H278933 8.473 6.511 11.269 -0.6907 -1.1786 -0.3106 4610TIP3 OH278934 9.612 10.956 0.760 -0.8854 0.8037 0.4447 4610TIP3 H178935 9.653 10.981 0.677 -2.3341 -1.0900 -0.9430 4610TIP3 H278936 9.684 10.921 0.813 -0.2205 0.2966 -0.7601 4611TIP3 OH278937 0.917 10.229 3.901 0.2030 -0.4478 -0.4481 4611TIP3 H178938 1.013 10.235 3.896 0.0659 1.3074 -3.0882 4611TIP3 H278939 0.887 10.318 3.880 -2.0272 -1.3913 -1.5398 4612TIP3 OH278940 4.268 2.508 3.045 0.4933 -0.2151 0.2160 4612TIP3 H178941 4.242 2.429 2.998 1.0993 0.0647 -0.6090 4612TIP3 H278942 4.330 2.477 3.112 -0.6463 -0.6591 1.0965 4613TIP3 OH278943 2.096 9.453 4.772 0.8049 0.4366 0.3576 4613TIP3 H178944 2.079 9.360 4.756 -2.1373 1.0964 -0.8491 4613TIP3 H278945 2.192 9.459 4.775 1.1628 -2.2702 -1.7692 4614TIP3 OH278946 8.377 5.164 10.142 -0.4728 -0.2496 0.2051 4614TIP3 H178947 8.466 5.129 10.137 -0.7751 -1.1622 1.0045 4614TIP3 H278948 8.387 5.247 10.189 0.0402 0.0228 -0.3616 4615TIP3 OH278949 4.796 1.770 3.312 0.4218 0.1701 -0.0391 4615TIP3 H178950 4.863 1.827 3.274 -0.7078 0.8723 -1.0351 4615TIP3 H278951 4.729 1.829 3.345 -0.1161 -0.5417 0.1849 4616TIP3 OH278952 10.793 8.928 3.209 -0.3378 -0.1591 0.1002 4616TIP3 H178953 10.817 8.895 3.295 -0.1990 -1.2984 -0.3571 4616TIP3 H278954 10.781 8.850 3.155 -1.1951 0.5031 -0.7170 4617TIP3 OH278955 8.349 0.125 13.581 -0.0550 -0.0056 -0.4354 4617TIP3 H178956 8.287 0.140 13.510 -0.4324 -0.2007 -0.1470 4617TIP3 H278957 8.434 0.115 13.536 0.2699 2.9726 -0.6396 4618TIP3 OH278958 2.247 0.573 9.489 0.3818 -0.1671 0.4206 4618TIP3 H178959 2.285 0.564 9.576 -0.2874 0.4558 0.7816 4618TIP3 H278960 2.173 0.632 9.500 -1.3198 -2.0878 -0.0811 4619TIP3 OH278961 7.230 4.149 3.373 0.2526 -0.3025 0.1008 4619TIP3 H178962 7.257 4.221 3.430 0.6917 -1.0675 0.8811 4619TIP3 H278963 7.221 4.189 3.287 0.3131 0.7238 0.5560 4620TIP3 OH278964 1.722 0.930 2.723 0.3114 -0.5540 -0.4538 4620TIP3 H178965 1.664 0.861 2.753 1.2457 -1.1236 0.0908 4620TIP3 H278966 1.704 0.937 2.629 -1.7517 0.3976 -0.0354 4621TIP3 OH278967 7.143 4.073 11.462 -0.1116 -0.5078 0.7614 4621TIP3 H178968 7.233 4.039 11.457 -0.1015 -0.5832 1.4048 4621TIP3 H278969 7.106 4.031 11.540 -0.4676 0.0962 0.9224 4622TIP3 OH278970 4.224 11.511 3.598 0.0714 -0.1183 0.2958 4622TIP3 H178971 4.284 11.577 3.561 -0.2838 0.2689 0.3998 4622TIP3 H278972 4.215 11.537 3.689 -0.1484 -0.2586 0.3113 4623TIP3 OH278973 6.356 0.256 11.577 -0.4369 -0.1576 -0.2213 4623TIP3 H178974 6.378 0.172 11.537 0.1153 0.1441 -0.5502 4623TIP3 H278975 6.355 0.238 11.671 -3.6748 -1.3567 -0.3567 4624TIP3 OH278976 10.130 5.250 3.276 0.7195 0.5882 -0.0547 4624TIP3 H178977 10.198 5.191 3.308 1.0415 0.5452 -0.8091 4624TIP3 H278978 10.168 5.291 3.199 -1.5421 -2.6127 -3.1928 4625TIP3 OH278979 3.004 1.414 3.727 -0.3455 0.2200 -0.1568 4625TIP3 H178980 3.041 1.475 3.790 -1.7590 0.9975 -0.0333 4625TIP3 H278981 2.966 1.344 3.780 -1.2107 0.6865 -0.1494 4626TIP3 OH278982 0.690 11.787 9.080 0.0843 0.7314 0.1642 4626TIP3 H178983 0.738 11.870 9.074 1.3217 -0.0542 -2.7028 4626TIP3 H278984 0.746 11.725 9.034 -1.7770 -1.2384 0.4415 4627TIP3 OH278985 5.383 7.602 10.362 0.3763 -0.4136 0.8811 4627TIP3 H178986 5.436 7.632 10.288 0.4771 -1.3876 0.5479 4627TIP3 H278987 5.337 7.681 10.392 1.4971 0.3028 0.7530 4628TIP3 OH278988 8.867 5.034 2.411 0.8777 -0.3005 -0.6941 4628TIP3 H178989 8.897 5.094 2.480 -1.7140 0.8796 -0.4706 4628TIP3 H278990 8.908 4.950 2.432 1.0167 0.2993 1.6675 4629TIP3 OH278991 4.581 1.946 0.298 0.8577 -0.3706 0.1693 4629TIP3 H178992 4.593 1.935 0.204 1.9856 -0.3712 0.2916 4629TIP3 H278993 4.523 1.874 0.324 2.8291 -2.1508 -0.0965 4630TIP3 OH278994 3.199 3.056 2.621 0.4677 -0.8885 0.2823 4630TIP3 H178995 3.254 3.081 2.546 0.1687 0.0813 0.3675 4630TIP3 H278996 3.183 2.963 2.610 -0.8592 -0.4862 -1.7456 4631TIP3 OH278997 1.832 8.613 3.482 -0.3879 -0.3832 -0.1109 4631TIP3 H178998 1.824 8.680 3.550 0.2584 0.7247 -1.0876 4631TIP3 H278999 1.901 8.555 3.514 0.5177 0.6190 -0.1786 4632TIP3 OH279000 0.478 11.633 3.032 0.4587 0.0759 0.1577 4632TIP3 H179001 0.545 11.677 3.084 -2.5626 1.9892 2.8383 4632TIP3 H279002 0.437 11.571 3.092 -0.9783 -0.1101 -0.9484 4633TIP3 OH279003 0.268 0.369 1.396 0.1556 -0.0383 -0.5776 4633TIP3 H179004 0.235 0.281 1.377 -0.1214 -0.3602 1.2790 4633TIP3 H279005 0.327 0.388 1.322 0.5537 -1.9423 -0.8116 4634TIP3 OH279006 8.857 12.055 11.043 -0.7316 0.6397 0.3746 4634TIP3 H179007 8.770 12.082 11.074 -0.6204 1.1540 0.2534 4634TIP3 H279008 8.840 12.008 10.962 -0.6886 4.1920 -1.9143 4635TIP3 OH279009 9.760 11.996 2.652 -0.0730 -0.0968 0.3477 4635TIP3 H179010 9.743 12.064 2.587 -0.7425 0.3051 0.9263 4635TIP3 H279011 9.817 12.039 2.716 0.7003 -0.5337 -0.0348 4636TIP3 OH279012 7.253 11.599 2.926 -0.3825 0.5986 -0.1920 4636TIP3 H179013 7.232 11.556 2.843 -0.6245 -0.0954 0.2228 4636TIP3 H279014 7.346 11.578 2.940 0.6649 3.4621 -1.9027 4637TIP3 OH279015 0.242 0.562 2.656 0.0076 -0.3135 -0.0709 4637TIP3 H179016 0.336 0.576 2.643 -0.3535 1.8386 -0.7769 4637TIP3 H279017 0.236 0.526 2.744 1.3961 2.0985 1.1357 4638TIP3 OH279018 10.838 6.213 12.098 -0.1079 0.4273 0.2348 4638TIP3 H179019 10.754 6.260 12.101 -0.9130 -0.9198 -0.1136 4638TIP3 H279020 10.901 6.279 12.068 -0.7464 1.8438 1.8133 4639TIP3 OH279021 6.088 11.204 8.964 -0.2870 -0.1224 0.1503 4639TIP3 H179022 6.096 11.137 9.032 0.7370 -1.6370 -1.4068 4639TIP3 H279023 6.002 11.189 8.926 0.5846 -1.7027 -1.3043 4640TIP3 OH279024 3.449 1.635 4.465 -0.2627 -0.1690 -0.5696 4640TIP3 H179025 3.516 1.696 4.434 -1.3442 0.4254 -1.8543 4640TIP3 H279026 3.367 1.681 4.453 -1.2942 -2.3651 -3.1238 4641TIP3 OH279027 0.664 4.951 11.430 0.4283 -0.1233 -0.6185 4641TIP3 H179028 0.670 5.034 11.478 -1.9195 -0.2142 -0.0682 4641TIP3 H279029 0.750 4.941 11.389 0.7783 2.5478 -0.6756 4642TIP3 OH279030 1.831 5.928 13.158 -0.3215 0.2058 -0.2423 4642TIP3 H179031 1.741 5.946 13.184 -0.0586 1.1136 0.0843 4642TIP3 H279032 1.858 6.007 13.110 0.0712 -0.3453 -0.9429 4643TIP3 OH279033 3.969 11.791 5.551 -0.5222 0.4377 0.2278 4643TIP3 H179034 3.916 11.814 5.475 -0.5790 0.3729 0.2476 4643TIP3 H279035 3.938 11.704 5.577 -0.3504 0.3628 0.1890 4644TIP3 OH279036 2.224 5.463 1.588 0.7709 -0.5773 0.2750 4644TIP3 H179037 2.317 5.441 1.576 1.0110 0.7844 -0.6246 4644TIP3 H279038 2.226 5.547 1.634 -0.0941 -2.0823 3.2513 4645TIP3 OH279039 8.006 7.444 9.735 0.0191 0.2936 0.0481 4645TIP3 H179040 8.005 7.526 9.685 -1.4389 -0.0731 -0.5756 4645TIP3 H279041 7.917 7.437 9.770 0.3300 -0.6826 0.6725 4646TIP3 OH279042 2.057 2.130 3.450 -0.1255 -0.1433 -0.0051 4646TIP3 H179043 1.980 2.186 3.462 -0.3282 -0.6950 1.4726 4646TIP3 H279044 2.130 2.181 3.486 0.2971 0.5059 -1.6794 4647TIP3 OH279045 11.552 8.464 5.523 0.0197 0.0382 -0.0583 4647TIP3 H179046 11.565 8.372 5.544 -1.8653 0.1103 1.7992 4647TIP3 H279047 11.478 8.491 5.577 -0.4484 2.2807 -1.6419 4648TIP3 OH279048 5.324 3.350 1.670 0.6417 0.4441 0.8207 4648TIP3 H179049 5.257 3.284 1.652 0.7237 -0.1134 2.4421 4648TIP3 H279050 5.389 3.337 1.601 -0.9600 1.1333 -0.9282 4649TIP3 OH279051 0.456 7.593 9.672 -0.5852 -0.0976 -0.0026 4649TIP3 H179052 0.543 7.566 9.643 -0.5581 0.8263 -0.7995 4649TIP3 H279053 0.462 7.688 9.683 -1.1990 -0.1576 0.9807 4650TIP3 OH279054 0.871 11.757 3.945 -0.1634 -0.3491 0.2704 4650TIP3 H179055 0.851 11.834 3.893 0.0032 -0.6927 -0.3049 4650TIP3 H279056 0.838 11.683 3.894 -0.3887 -0.6597 0.8498 4651TIP3 OH279057 10.910 6.791 13.980 0.0423 -0.3381 0.2123 4651TIP3 H179058 10.990 6.830 13.946 0.3914 -1.2927 -0.0869 4651TIP3 H279059 10.935 6.702 14.005 -1.3416 -1.3281 -1.6893 4652TIP3 OH279060 7.478 4.359 4.236 -0.2873 -0.3094 -0.6589 4652TIP3 H179061 7.573 4.346 4.232 -0.5082 -2.4018 -0.0573 4652TIP3 H279062 7.441 4.274 4.214 -2.0013 -0.0215 0.8812 4653TIP3 OH279063 5.064 11.852 10.215 -0.2910 -0.3934 -1.0261 4653TIP3 H179064 5.048 11.764 10.180 0.0202 -0.9178 0.0952 4653TIP3 H279065 5.153 11.847 10.250 -0.4029 0.2666 -0.6391 4654TIP3 OH279066 4.100 4.908 1.378 -0.1225 -0.1598 0.3401 4654TIP3 H179067 4.056 4.983 1.419 -0.7187 0.7198 -1.8075 4654TIP3 H279068 4.173 4.889 1.437 0.3065 2.3822 0.7746 4655TIP3 OH279069 11.721 4.316 12.743 0.2722 0.9459 -0.1680 4655TIP3 H179070 11.727 4.220 12.745 -0.1311 0.9127 2.0858 4655TIP3 H279071 11.655 4.334 12.676 0.5536 -0.3192 -0.8282 4656TIP3 OH279072 9.176 8.925 1.409 0.3247 -0.2793 -0.0362 4656TIP3 H179073 9.179 8.842 1.361 -0.8169 -0.7953 0.7497 4656TIP3 H279074 9.225 8.907 1.490 -0.2813 -0.3236 0.3255 4657TIP3 OH279075 6.626 10.007 8.807 -0.2367 -0.0253 -0.3034 4657TIP3 H179076 6.653 9.965 8.889 -0.3430 0.9582 0.2573 4657TIP3 H279077 6.708 10.038 8.768 -0.3832 2.4384 1.1098 4658TIP3 OH279078 5.053 8.898 11.079 0.2562 -0.1770 0.9010 4658TIP3 H179079 5.082 8.984 11.049 0.5723 -0.1630 1.2413 4658TIP3 H279080 5.038 8.909 11.173 1.8957 -0.8918 1.2985 4659TIP3 OH279081 3.533 4.503 2.288 -0.6188 -1.0585 0.0158 4659TIP3 H179082 3.544 4.573 2.351 1.7123 -2.7121 1.6314 4659TIP3 H279083 3.584 4.531 2.212 -2.3154 0.3310 -0.6699 4660TIP3 OH279084 6.498 5.029 9.867 0.9913 0.2167 -0.3317 4660TIP3 H179085 6.441 4.997 9.938 1.1037 1.8019 0.5280 4660TIP3 H279086 6.536 4.950 9.830 1.2194 -0.6685 1.6416 4661TIP3 OH279087 4.217 8.745 2.161 0.1162 -0.3554 -0.1744 4661TIP3 H179088 4.286 8.812 2.154 -1.3850 1.5309 1.7954 4661TIP3 H279089 4.167 8.770 2.239 -2.9302 -1.5010 -1.5928 4662TIP3 OH279090 9.944 1.572 13.110 -0.0282 -1.0543 -0.0475 4662TIP3 H179091 9.875 1.629 13.076 0.4126 0.2452 1.1446 4662TIP3 H279092 9.937 1.493 13.057 -1.1906 -0.2204 -1.2250 4663TIP3 OH279093 5.355 3.693 10.820 -0.4616 0.3634 -0.3639 4663TIP3 H179094 5.324 3.758 10.757 -1.8303 -0.7567 -0.9003 4663TIP3 H279095 5.280 3.635 10.833 -0.3027 0.6663 2.4849 4664TIP3 OH279096 8.252 8.002 12.624 -0.5947 0.1491 -0.0982 4664TIP3 H179097 8.269 8.054 12.702 -0.4538 1.0955 -0.7436 4664TIP3 H279098 8.330 8.014 12.569 -0.7867 -0.3187 -0.4803 4665TIP3 OH279099 6.789 12.164 4.468 -0.0990 -0.3646 0.5252 4665TIP3 H179100 6.727 12.185 4.538 2.6489 1.9877 2.5534 4665TIP3 H279101 6.852 12.104 4.508 0.6471 -0.2458 -0.4097 4666TIP3 OH279102 1.729 1.090 13.776 -0.0114 -0.5570 -0.0578 4666TIP3 H179103 1.674 1.012 13.776 2.3550 -2.3345 0.7930 4666TIP3 H279104 1.798 1.071 13.711 1.5004 0.1009 1.2895 4667TIP3 OH279105 7.318 7.576 1.508 0.2579 -0.1161 0.1427 4667TIP3 H179106 7.332 7.515 1.581 -0.9450 -0.3616 0.1891 4667TIP3 H279107 7.286 7.520 1.437 -4.0396 0.7454 1.1377 4668TIP3 OH279108 6.208 8.823 12.062 0.1909 0.1488 0.6344 4668TIP3 H179109 6.301 8.837 12.045 0.1843 -0.1313 0.3451 4668TIP3 H279110 6.188 8.742 12.015 -0.3730 0.6111 0.0689 4669TIP3 OH279111 4.298 10.934 10.204 -0.1870 0.3086 -1.1633 4669TIP3 H179112 4.261 11.007 10.255 1.8963 -0.5056 1.7718 4669TIP3 H279113 4.225 10.873 10.193 -1.0250 1.1129 -0.3046 4670TIP3 OH279114 3.551 11.777 11.383 -0.3861 -0.0360 -0.1880 4670TIP3 H179115 3.551 11.682 11.393 0.0062 -0.1759 -1.3641 4670TIP3 H279116 3.481 11.807 11.440 0.7065 -0.8545 1.6998 4671TIP3 OH279117 3.711 1.278 2.736 -0.6835 -0.2181 0.1027 4671TIP3 H179118 3.715 1.327 2.818 0.1613 0.5328 -0.3639 4671TIP3 H279119 3.618 1.257 2.726 -1.0728 1.1965 0.3947 4672TIP3 OH279120 10.414 8.971 11.598 0.2703 0.5437 0.4366 4672TIP3 H179121 10.491 8.983 11.542 0.2763 0.5139 0.4377 4672TIP3 H279122 10.444 8.913 11.668 0.0322 -0.1157 0.0014 4673TIP3 OH279123 11.757 4.038 12.759 -0.2162 -0.5674 0.1313 4673TIP3 H179124 11.805 3.955 12.754 -0.9429 -0.9166 -2.1869 4673TIP3 H279125 11.688 4.030 12.693 -1.0252 1.4425 0.6651 4674TIP3 OH279126 10.830 2.800 9.578 0.3535 -0.1855 -0.2745 4674TIP3 H179127 10.831 2.762 9.490 -0.6944 -2.1867 0.5117 4674TIP3 H279128 10.737 2.812 9.598 0.5436 -0.3520 0.7854 4675TIP3 OH279129 7.328 7.133 6.228 0.6159 0.3763 -0.3842 4675TIP3 H179130 7.339 7.140 6.323 -0.1942 0.5623 -0.2958 4675TIP3 H279131 7.354 7.043 6.207 -0.1545 0.0129 0.1648 4676TIP3 OH279132 4.161 8.374 2.220 -0.0663 0.0990 0.0453 4676TIP3 H179133 4.169 8.447 2.281 0.1061 0.3361 -0.2598 4676TIP3 H279134 4.160 8.415 2.134 -0.5590 -0.2117 -0.1056 4677TIP3 OH279135 4.943 6.292 3.006 0.0353 0.3792 -0.6699 4677TIP3 H179136 5.003 6.310 3.078 -0.8698 -0.7137 0.3847 4677TIP3 H279137 4.988 6.226 2.954 -0.1224 -0.2352 -0.0346 4678TIP3 OH279138 1.068 8.983 10.090 0.0120 0.1725 -0.4879 4678TIP3 H179139 1.074 8.900 10.043 -0.0573 -0.6172 0.8334 4678TIP3 H279140 1.158 9.001 10.119 0.0820 0.7240 -1.0339 4679TIP3 OH279141 1.317 7.159 2.723 -0.0487 -0.4187 0.4930 4679TIP3 H179142 1.356 7.103 2.656 -0.3548 0.7932 -0.7332 4679TIP3 H279143 1.382 7.227 2.739 -0.0016 -0.6662 1.4059 4680TIP3 OH279144 11.091 12.164 2.350 -0.5252 -0.0317 0.0313 4680TIP3 H179145 11.074 12.143 2.442 -0.6852 0.0326 0.0171 4680TIP3 H279146 11.014 12.131 2.303 0.0128 -0.9949 -0.2148 4681TIP3 OH279147 7.572 4.333 12.661 0.0989 0.2433 -0.1885 4681TIP3 H179148 7.489 4.357 12.702 -0.8050 -2.9835 0.1580 4681TIP3 H279149 7.556 4.247 12.622 3.7151 -1.4246 1.4701 4682TIP3 OH279150 2.390 10.543 0.830 -0.1489 0.0130 -0.6469 4682TIP3 H179151 2.432 10.625 0.803 -0.1541 0.6665 1.1757 4682TIP3 H279152 2.302 10.569 0.856 0.2956 -0.2755 1.3213 4683TIP3 OH279153 10.419 4.719 1.696 0.0506 0.6329 -0.3121 4683TIP3 H179154 10.348 4.767 1.652 0.0889 0.6998 -0.3009 4683TIP3 H279155 10.450 4.657 1.630 -1.0734 -0.4882 0.1829 4684TIP3 OH279156 5.438 5.705 4.067 0.5132 -0.1340 0.2473 4684TIP3 H179157 5.383 5.783 4.065 0.4630 -0.1600 -2.0465 4684TIP3 H279158 5.512 5.726 4.010 -0.0920 -2.1203 -1.3889 4685TIP3 OH279159 0.097 0.537 1.862 0.0932 0.1667 -0.1487 4685TIP3 H179160 0.183 0.553 1.822 0.1680 -1.1043 -0.5170 4685TIP3 H279161 0.118 0.500 1.948 -0.0865 -0.6739 -0.4648 4686TIP3 OH279162 10.294 4.491 13.053 -0.5374 -0.3732 0.6347 4686TIP3 H179163 10.259 4.580 13.043 -1.0633 -0.5545 0.8784 4686TIP3 H279164 10.218 4.435 13.062 -0.2680 -1.0739 -1.0673 4687TIP3 OH279165 9.111 1.167 1.915 0.3856 -0.2004 -0.0164 4687TIP3 H179166 9.178 1.122 1.967 0.6056 0.4789 0.3123 4687TIP3 H279167 9.039 1.180 1.976 0.5550 0.3996 0.0644 4688TIP3 OH279168 12.240 8.316 8.974 0.3922 0.3318 -0.3921 4688TIP3 H179169 0.075 8.316 8.973 0.5205 0.0871 2.5367 4688TIP3 H279170 12.216 8.224 8.970 0.3415 0.3258 0.0091 4689TIP3 OH279171 5.684 3.481 10.970 -0.6915 0.3318 0.1184 4689TIP3 H179172 5.686 3.566 10.926 0.0786 -0.8210 -2.2803 4689TIP3 H279173 5.768 3.473 11.013 -1.2297 1.2509 1.3736 4690TIP3 OH279174 5.806 1.680 1.111 0.4172 0.2493 -0.1394 4690TIP3 H179175 5.742 1.735 1.157 -1.6224 0.2290 -2.6740 4690TIP3 H279176 5.831 1.731 1.034 3.0158 -0.0499 0.4321 4691TIP3 OH279177 5.419 0.000 12.892 0.0949 0.5262 -0.7597 4691TIP3 H179178 5.495 12.234 12.842 0.8236 1.0974 0.0103 4691TIP3 H279179 5.399 0.088 12.859 0.8618 1.1000 0.2203 4692TIP3 OH279180 4.696 8.397 13.769 0.2621 0.1826 -0.2769 4692TIP3 H179181 4.671 8.327 13.708 2.1635 -0.7095 -0.1043 4692TIP3 H279182 4.628 8.463 13.758 -1.2091 -1.3570 -0.9972 4693TIP3 OH279183 11.143 5.682 5.372 0.2796 -0.3401 -0.0408 4693TIP3 H179184 11.094 5.697 5.453 -1.4483 1.1013 -1.2813 4693TIP3 H279185 11.184 5.766 5.352 -0.5846 -0.2187 -1.4370 4694TIP3 OH279186 3.745 2.962 5.289 -0.3477 0.0583 0.2122 4694TIP3 H179187 3.787 2.994 5.369 1.6518 1.0523 -1.1620 4694TIP3 H279188 3.665 3.015 5.281 0.8936 2.0013 0.0741 4695TIP3 OH279189 0.395 0.963 0.253 0.3582 -0.0003 -0.0651 4695TIP3 H179190 0.485 0.994 0.237 0.9627 -1.7564 -0.2737 4695TIP3 H279191 0.372 0.914 0.174 0.1552 -1.5896 0.9287 4696TIP3 OH279192 9.906 8.503 11.662 -0.0802 -0.3155 0.5615 4696TIP3 H179193 9.867 8.570 11.606 2.0674 1.4685 1.0704 4696TIP3 H279194 9.890 8.535 11.751 -1.5787 -2.0268 0.9658 4697TIP3 OH279195 9.881 3.031 2.908 -0.1818 0.5662 0.2189 4697TIP3 H179196 9.976 3.039 2.919 -0.0879 0.7532 -0.6344 4697TIP3 H279197 9.845 3.052 2.994 0.5354 0.8632 0.4566 4698TIP3 OH279198 10.503 6.866 2.181 0.5236 0.0600 -0.5112 4698TIP3 H179199 10.473 6.932 2.119 -1.1120 -1.3529 -1.2972 4698TIP3 H279200 10.427 6.849 2.237 1.3619 -0.1357 0.6147 4699TIP3 OH279201 7.900 10.544 4.295 0.3256 0.0909 0.4055 4699TIP3 H179202 7.810 10.573 4.307 0.7043 0.7251 1.8194 4699TIP3 H279203 7.891 10.457 4.255 -0.8282 1.6347 -3.0952 4700TIP3 OH279204 10.972 9.157 12.719 -0.5482 0.0816 -0.2997 4700TIP3 H179205 10.912 9.090 12.752 -1.2779 1.1482 0.6454 4700TIP3 H279206 11.036 9.169 12.790 -0.2478 0.1754 -0.5848 4701TIP3 OH279207 2.831 10.731 10.657 -0.7737 0.8809 0.1844 4701TIP3 H179208 2.856 10.757 10.745 -0.3207 -1.6651 0.9111 4701TIP3 H279209 2.742 10.764 10.645 -0.5106 2.0165 1.2315 4702TIP3 OH279210 8.830 11.519 4.617 -0.4082 -0.1588 0.5206 4702TIP3 H179211 8.908 11.572 4.601 -0.3204 -0.3378 0.3579 4702TIP3 H279212 8.863 11.431 4.635 -0.6404 -0.6193 -1.1571 4703TIP3 OH279213 11.407 3.130 10.852 0.0478 -0.3568 0.5596 4703TIP3 H179214 11.462 3.182 10.911 -1.4114 -0.2363 1.9061 4703TIP3 H279215 11.442 3.146 10.765 2.0795 -0.2476 1.3500 4704TIP3 OH279216 10.825 7.565 3.915 0.3848 0.1185 0.1108 4704TIP3 H179217 10.826 7.472 3.895 -0.0433 0.5665 -2.3302 4704TIP3 H279218 10.917 7.590 3.919 0.5088 -0.4440 1.1452 4705TIP3 OH279219 11.622 2.982 9.602 0.1074 0.5745 -0.1937 4705TIP3 H179220 11.713 3.008 9.614 -0.1655 2.6721 -2.0128 4705TIP3 H279221 11.572 3.050 9.647 -0.5774 0.7851 -1.2361 4706TIP3 OH279222 9.820 8.391 3.492 0.0632 0.2181 0.4190 4706TIP3 H179223 9.779 8.353 3.415 -1.4986 2.1671 0.2244 4706TIP3 H279224 9.869 8.319 3.531 -0.6792 -1.2928 -1.3153 4707TIP3 OH279225 5.377 7.278 11.266 0.2746 0.4537 0.3641 4707TIP3 H179226 5.395 7.185 11.249 0.9102 0.6996 -0.3897 4707TIP3 H279227 5.428 7.298 11.344 -2.6448 -0.6810 2.7439 4708TIP3 OH279228 11.825 7.171 3.536 0.5154 -0.2269 -0.0230 4708TIP3 H179229 11.888 7.227 3.491 1.3724 -1.4796 -0.4514 4708TIP3 H279230 11.854 7.169 3.627 -0.4984 1.3199 0.3731 4709TIP3 OH279231 4.499 3.816 0.845 0.4634 -0.1449 0.0502 4709TIP3 H179232 4.496 3.767 0.927 -5.0804 0.1212 0.3504 4709TIP3 H279233 4.482 3.907 0.871 0.7097 0.3047 -1.2699 4710TIP3 OH279234 9.378 1.018 9.238 0.4815 -0.0598 0.4832 4710TIP3 H179235 9.318 1.091 9.251 0.9934 0.1479 1.8405 4710TIP3 H279236 9.448 1.032 9.301 1.2601 -1.0374 -0.1200 4711TIP3 OH279237 2.447 1.481 2.444 0.8247 -0.8605 -0.0537 4711TIP3 H179238 2.476 1.413 2.506 -0.4464 -0.0925 1.4531 4711TIP3 H279239 2.506 1.554 2.461 -0.5199 -0.0667 1.4844 4712TIP3 OH279240 8.428 8.175 14.169 0.7275 -0.0960 -0.3873 4712TIP3 H179241 8.435 8.248 14.231 -1.9748 1.7217 -1.9995 4712TIP3 H279242 8.394 8.103 14.220 -0.6433 1.1081 0.4799 4713TIP3 OH279243 2.482 0.583 9.814 0.0388 0.5844 0.4583 4713TIP3 H179244 2.424 0.508 9.800 1.0493 -0.2998 0.8406 4713TIP3 H279245 2.432 0.658 9.783 -0.9434 -0.2661 -0.0913 4714TIP3 OH279246 10.171 4.225 4.023 0.5808 -0.3985 -0.6559 4714TIP3 H179247 10.104 4.289 4.047 1.3501 0.6983 -1.2821 4714TIP3 H279248 10.254 4.274 4.031 1.1693 -1.2512 -1.3586 4715TIP3 OH279249 3.699 4.499 1.388 -0.0792 -0.4751 -0.6261 4715TIP3 H179250 3.621 4.447 1.367 1.0591 -1.7959 -1.8435 4715TIP3 H279251 3.686 4.526 1.479 -1.4738 -1.5393 -0.4716 4716TIP3 OH279252 9.057 11.491 9.709 -0.0232 0.5981 0.4706 4716TIP3 H179253 8.973 11.449 9.726 -0.0479 0.1242 -0.7558 4716TIP3 H279254 9.049 11.525 9.620 1.2213 0.1914 0.1866 4717TIP3 OH279255 4.286 8.118 1.370 -0.1188 1.0541 0.7090 4717TIP3 H179256 4.228 8.194 1.361 1.3758 2.0588 -0.8625 4717TIP3 H279257 4.243 8.049 1.319 -0.7286 1.2914 0.8922 4718TIP3 OH279258 4.977 11.492 12.584 0.0630 0.6218 -0.1421 4718TIP3 H179259 5.023 11.536 12.656 1.7925 -1.7188 0.3011 4718TIP3 H279260 5.047 11.459 12.527 -1.0842 -1.5234 -0.4098 4719TIP3 OH279261 11.721 5.564 2.691 0.2079 -0.2894 -0.0104 4719TIP3 H179262 11.669 5.508 2.634 0.1942 0.0798 -0.3647 4719TIP3 H279263 11.685 5.652 2.678 0.9224 -0.0275 -0.2635 4720TIP3 OH279264 9.668 0.899 8.879 -0.4710 0.2332 0.3990 4720TIP3 H179265 9.733 0.829 8.879 -2.2742 -1.5545 -1.2515 4720TIP3 H279266 9.706 0.967 8.823 -0.0355 -0.8383 -0.6585 4721TIP3 OH279267 4.495 3.816 10.524 0.5882 0.1117 -0.0326 4721TIP3 H179268 4.588 3.815 10.549 0.3570 -0.5467 0.8693 4721TIP3 H279269 4.469 3.907 10.532 0.5157 -0.0432 2.3490 4722TIP3 OH279270 4.406 5.614 0.979 0.6080 0.9419 0.0768 4722TIP3 H179271 4.420 5.703 1.012 -1.6334 0.5025 2.5492 4722TIP3 H279272 4.440 5.557 1.048 -0.4367 -0.0714 -0.2148 4723TIP3 OH279273 7.242 8.991 1.238 -0.0494 0.1635 -0.2493 4723TIP3 H179274 7.254 8.913 1.184 -1.1748 -1.2294 1.4023 4723TIP3 H279275 7.164 9.033 1.204 1.1728 1.2625 -1.8556 4724TIP3 OH279276 1.834 7.429 11.524 -0.0961 0.1481 0.4501 4724TIP3 H179277 1.793 7.499 11.576 -1.3239 -1.0627 1.1902 4724TIP3 H279278 1.765 7.363 11.515 1.1799 -1.1926 0.1995 4725TIP3 OH279279 9.198 11.057 2.822 -0.1288 -0.1663 0.6270 4725TIP3 H179280 9.193 11.124 2.754 -1.9500 -1.6861 -0.8552 4725TIP3 H279281 9.132 11.083 2.887 -1.2494 -0.7739 -0.2353 4726TIP3 OH279282 6.451 11.897 3.554 -0.1915 -1.0918 0.4569 4726TIP3 H179283 6.501 11.816 3.553 -1.4025 -1.8695 -0.7884 4726TIP3 H279284 6.404 11.897 3.470 -0.1561 0.9431 0.3724 4727TIP3 OH279285 4.005 10.979 0.136 -0.1241 -0.3263 0.3304 4727TIP3 H179286 4.042 11.059 0.172 -0.9407 1.4405 -2.4860 4727TIP3 H279287 4.081 10.928 0.107 0.3321 0.3851 0.2512 4728TIP3 OH279288 11.103 10.764 13.137 0.1194 -0.5557 0.0824 4728TIP3 H179289 11.167 10.810 13.082 -1.7895 0.0463 -1.8118 4728TIP3 H279290 11.137 10.676 13.146 1.5104 -0.0819 -0.3324 4729TIP3 OH279291 3.482 7.085 12.243 -0.2396 -0.6458 -0.0131 4729TIP3 H179292 3.550 7.100 12.309 -2.1176 -0.0134 1.8785 4729TIP3 H279293 3.510 7.006 12.198 2.5764 0.4725 -0.4639 4730TIP3 OH279294 5.914 1.320 11.025 -0.3785 -0.1471 0.5063 4730TIP3 H179295 6.005 1.326 11.055 -0.3707 -0.0050 0.4548 4730TIP3 H279296 5.877 1.247 11.075 -0.1765 -0.3390 0.3791 4731TIP3 OH279297 11.260 9.090 10.002 -0.5073 -0.2857 -0.1882 4731TIP3 H179298 11.271 9.178 10.037 0.8705 0.8659 -3.2503 4731TIP3 H279299 11.168 9.069 10.020 -0.6761 1.4090 1.2653 4732TIP3 OH279300 11.821 10.726 9.792 -0.0727 0.2156 -0.3798 4732TIP3 H179301 11.780 10.649 9.751 0.9929 0.4847 -2.0642 4732TIP3 H279302 11.878 10.762 9.723 0.7592 1.5224 0.9370 4733TIP3 OH279303 12.224 0.501 3.737 -0.0556 0.4584 -0.1280 4733TIP3 H179304 0.015 0.501 3.817 1.6151 -0.6880 -1.1395 4733TIP3 H279305 12.158 0.432 3.751 -1.0310 1.5826 0.9730 4734TIP3 OH279306 2.842 11.694 11.250 0.0551 -0.5113 -0.0334 4734TIP3 H179307 2.893 11.613 11.252 2.0173 0.6749 0.1310 4734TIP3 H279308 2.845 11.727 11.341 0.1605 0.2486 -0.3012 4735TIP3 OH279309 1.364 5.407 3.081 -0.4619 0.0554 0.0224 4735TIP3 H179310 1.366 5.387 3.175 -1.1180 -3.1573 -0.5154 4735TIP3 H279311 1.292 5.469 3.071 -3.3850 -2.8276 1.2778 4736TIP3 OH279312 3.603 5.620 0.284 0.3436 -0.5164 -0.0303 4736TIP3 H179313 3.595 5.652 0.374 -1.2707 -3.2531 0.9007 4736TIP3 H279314 3.697 5.621 0.267 0.5583 4.8565 -0.3401 4737TIP3 OH279315 11.249 0.155 12.899 -0.4611 -0.4062 -0.4817 4737TIP3 H179316 11.230 0.140 12.992 0.3186 -2.0630 -0.5714 4737TIP3 H279317 11.253 0.251 12.892 1.7948 -0.2288 1.6907 4738TIP3 OH279318 11.756 11.126 11.479 0.4267 0.3864 -0.1370 4738TIP3 H179319 11.738 11.033 11.462 -0.0831 0.3802 0.4281 4738TIP3 H279320 11.840 11.142 11.434 0.9924 -0.5816 0.5393 4739TIP3 OH279321 8.475 3.397 9.222 0.7131 0.4723 -0.4565 4739TIP3 H179322 8.426 3.321 9.254 -0.6166 2.0730 1.6205 4739TIP3 H279323 8.550 3.404 9.282 1.5319 0.1126 -1.4123 4740TIP3 OH279324 3.481 3.218 11.748 -0.2232 0.0362 -0.1061 4740TIP3 H179325 3.505 3.145 11.692 -2.9566 -0.5421 -0.6768 4740TIP3 H279326 3.495 3.187 11.837 3.8470 0.8489 -0.2606 4741TIP3 OH279327 11.156 2.371 13.928 0.0162 0.1277 0.2118 4741TIP3 H179328 11.213 2.389 13.853 -0.3124 -0.5628 -0.2124 4741TIP3 H279329 11.203 2.407 14.003 1.6423 -1.5130 0.0733 4742TIP3 OH279330 10.447 8.163 2.159 0.8591 -0.5270 0.0966 4742TIP3 H179331 10.472 8.226 2.226 0.3261 -0.6881 0.4486 4742TIP3 H279332 10.523 8.104 2.152 0.1420 -1.8065 2.0882 4743TIP3 OH279333 3.675 6.413 11.653 0.2990 0.1840 0.5163 4743TIP3 H179334 3.721 6.435 11.572 -0.1063 0.4687 0.3651 4743TIP3 H279335 3.599 6.362 11.625 -0.0776 0.6477 0.6786 4744TIP3 OH279336 11.853 8.528 3.294 -0.2391 0.1271 0.6352 4744TIP3 H179337 11.868 8.464 3.363 -2.1761 -2.2017 -0.9670 4744TIP3 H279338 11.806 8.480 3.226 -2.0074 3.3021 -0.5953 4745TIP3 OH279339 5.922 1.571 12.288 0.2357 -0.6119 0.4116 4745TIP3 H179340 5.907 1.506 12.357 0.9126 -1.7663 -0.4802 4745TIP3 H279341 5.872 1.538 12.213 -0.8082 0.8299 0.4404 4746TIP3 OH279342 3.595 11.261 12.633 0.2979 0.1320 0.7290 4746TIP3 H179343 3.671 11.251 12.576 0.0121 -1.4565 0.5862 4746TIP3 H279344 3.623 11.224 12.717 0.6478 2.2632 1.6135 4747TIP3 OH279345 8.204 11.974 3.939 0.0573 -0.8267 -0.3640 4747TIP3 H179346 8.231 11.946 4.027 -0.5619 -1.4436 -0.3606 4747TIP3 H279347 8.274 11.943 3.881 1.0625 0.6000 0.0230 4748TIP3 OH279348 10.416 9.285 1.921 -0.2026 0.5486 0.6249 4748TIP3 H179349 10.455 9.298 2.008 0.7308 -1.6170 0.5745 4748TIP3 H279350 10.436 9.366 1.874 0.9369 0.9893 1.8098 4749TIP3 OH279351 10.381 5.255 10.380 0.2113 0.5889 -0.0461 4749TIP3 H179352 10.295 5.213 10.388 -0.4546 2.1931 2.1292 4749TIP3 H279353 10.379 5.299 10.295 -1.7011 1.7139 0.5279 4750TIP3 OH279354 11.774 0.610 2.876 -0.6651 0.5543 0.4137 4750TIP3 H179355 11.864 0.636 2.858 -0.6794 2.0277 2.1111 4750TIP3 H279356 11.764 0.524 2.836 0.9475 1.1012 -1.2889 4751TIP3 OH279357 3.016 9.703 0.988 -0.7132 0.2501 0.3792 4751TIP3 H179358 3.031 9.715 0.895 2.5490 -2.7139 0.3061 4751TIP3 H279359 3.089 9.747 1.031 -0.9793 -0.2267 1.3722 4752TIP3 OH279360 5.799 11.480 13.114 -0.3164 0.1771 0.1933 4752TIP3 H179361 5.858 11.439 13.050 1.0007 0.9103 0.8869 4752TIP3 H279362 5.726 11.419 13.122 -0.5398 0.0627 -2.0143 4753TIP3 OH279363 4.875 4.478 11.358 0.4779 0.3264 -0.6340 4753TIP3 H179364 4.881 4.570 11.335 -0.2784 0.2140 -1.3302 4753TIP3 H279365 4.784 4.466 11.387 0.8468 0.0181 0.4519 4754TIP3 OH279366 1.694 8.336 2.331 -0.7873 0.5313 -0.2781 4754TIP3 H179367 1.729 8.397 2.266 0.5482 0.3350 0.2250 4754TIP3 H279368 1.643 8.274 2.279 -0.1203 0.6495 -1.1041 4755TIP3 OH279369 10.922 7.811 9.841 0.2114 -0.2667 1.0231 4755TIP3 H179370 10.882 7.782 9.759 -2.0881 -1.0282 2.3287 4755TIP3 H279371 11.011 7.836 9.816 0.6414 -3.3276 -1.2200 4756TIP3 OH279372 2.391 6.272 0.247 -0.5435 -0.1800 0.7053 4756TIP3 H179373 2.391 6.364 0.274 -0.6328 -0.0819 0.3799 4756TIP3 H279374 2.481 6.243 0.263 -0.0494 0.4416 -0.7484 4757TIP3 OH279375 3.177 1.368 5.515 0.1817 0.1597 -0.4147 4757TIP3 H179376 3.154 1.455 5.484 -1.6266 -0.5251 -1.1419 4757TIP3 H279377 3.185 1.378 5.610 -1.4410 0.8674 -0.3120 4758TIP3 OH279378 4.477 0.995 0.395 0.3928 -0.6424 -0.7497 4758TIP3 H179379 4.573 0.998 0.398 0.4311 -0.0088 -2.1876 4758TIP3 H279380 4.457 0.966 0.306 -0.7763 1.5621 -1.2610 4759TIP3 OH279381 10.780 8.071 13.164 0.0465 0.6542 -0.3435 4759TIP3 H179382 10.744 7.995 13.118 -1.4467 1.3127 -0.3212 4759TIP3 H279383 10.728 8.145 13.133 0.2321 1.3934 1.0106 4760TIP3 OH279384 10.813 10.721 0.045 0.7077 -0.5191 -0.3205 4760TIP3 H179385 10.886 10.772 0.079 1.1861 0.2765 -2.3675 4760TIP3 H279386 10.804 10.750 14.187 -1.0457 -1.8535 -0.6307 4761TIP3 OH279387 6.463 4.183 4.643 -0.2398 -0.1797 -0.3768 4761TIP3 H179388 6.538 4.168 4.700 -1.3901 0.5107 1.3968 4761TIP3 H279389 6.389 4.195 4.702 -1.1385 2.7621 -1.9011 4762TIP3 OH279390 8.019 4.373 1.395 -0.7161 -0.5017 0.0920 4762TIP3 H179391 8.113 4.359 1.399 -0.3227 1.1416 -1.7268 4762TIP3 H279392 8.009 4.467 1.408 -2.2289 -0.8062 1.3817 4763TIP3 OH279393 3.799 1.827 12.501 0.0815 0.0331 0.2690 4763TIP3 H179394 3.780 1.917 12.475 -0.7739 0.0559 0.9238 4763TIP3 H279395 3.765 1.820 12.590 0.7804 -0.7362 0.4895 4764TIP3 OH279396 8.137 10.482 2.565 -0.0431 -0.2460 0.1304 4764TIP3 H179397 8.067 10.547 2.560 -0.0664 -0.2817 -0.0374 4764TIP3 H279398 8.142 10.458 2.657 0.9687 1.0763 0.4429 4765TIP3 OH279399 0.472 3.790 4.105 -0.2837 -0.4984 -0.3093 4765TIP3 H179400 0.513 3.704 4.121 0.5518 -0.2022 -0.8000 4765TIP3 H279401 0.528 3.831 4.040 0.7381 1.4044 1.6337 4766TIP3 OH279402 9.794 0.341 0.006 0.1659 0.1486 0.0558 4766TIP3 H179403 9.829 0.425 14.207 0.8608 0.1197 0.7102 4766TIP3 H279404 9.859 0.311 0.069 -0.2665 -0.7109 0.0983 4767TIP3 OH279405 0.710 4.825 9.545 0.1223 -0.2153 0.0084 4767TIP3 H179406 0.740 4.913 9.522 0.7753 -0.2283 0.7318 4767TIP3 H279407 0.628 4.839 9.591 -0.2727 -0.0618 -0.7391 4768TIP3 OH279408 11.401 7.706 4.007 -0.2450 -0.1696 -0.5278 4768TIP3 H179409 11.405 7.634 3.945 -0.5031 -0.2659 -0.4336 4768TIP3 H279410 11.461 7.681 4.077 0.0247 -0.0728 -0.7233 4769TIP3 OH279411 10.623 3.688 9.247 0.0532 -0.5105 0.3904 4769TIP3 H179412 10.581 3.633 9.182 -0.3367 -0.6275 0.7361 4769TIP3 H279413 10.673 3.752 9.196 -0.6657 -0.2731 -0.0243 4770TIP3 OH279414 2.435 5.238 1.999 0.0398 0.6352 -0.6148 4770TIP3 H179415 2.451 5.217 1.907 -0.1251 -1.4479 -0.2127 4770TIP3 H279416 2.344 5.269 2.002 0.2766 1.4217 -1.2296 4771TIP3 OH279417 10.992 8.679 3.707 -0.1968 -0.2988 -0.3063 4771TIP3 H179418 11.065 8.678 3.646 0.3395 1.2917 0.2537 4771TIP3 H279419 11.004 8.759 3.758 -2.1076 -0.2026 0.0756 4772TIP3 OH279420 6.600 0.921 9.823 -0.2744 0.3294 -0.9725 4772TIP3 H179421 6.660 0.893 9.892 0.7412 -1.5281 -2.5217 4772TIP3 H279422 6.575 0.840 9.779 -1.9226 1.3348 -1.9936 4773TIP3 OH279423 12.108 9.296 1.137 0.6256 0.1313 0.0071 4773TIP3 H179424 12.112 9.203 1.162 1.1075 -0.1090 -0.9257 4773TIP3 H279425 12.031 9.303 1.081 1.4731 -0.0481 -1.2192 4774TIP3 OH279426 10.198 4.052 1.323 -0.0542 0.0186 0.0424 4774TIP3 H179427 10.246 3.984 1.275 0.7690 0.2507 0.5225 4774TIP3 H279428 10.222 4.039 1.415 0.3002 1.1029 0.1149 4775TIP3 OH279429 7.907 2.383 14.009 0.3141 -0.0266 0.4778 4775TIP3 H179430 7.897 2.477 14.023 -0.2859 0.1484 -0.9479 4775TIP3 H279431 7.984 2.375 13.953 -1.5883 -0.0406 -2.3424 4776TIP3 OH279432 9.383 9.229 3.135 0.0833 0.3590 0.1523 4776TIP3 H179433 9.440 9.157 3.108 -1.7995 -1.0653 -0.2386 4776TIP3 H279434 9.302 9.215 3.085 -0.9473 1.7492 1.3551 4777TIP3 OH279435 1.323 5.047 10.705 -0.3719 -0.0628 0.0120 4777TIP3 H179436 1.336 5.034 10.799 -1.2284 -1.4465 -0.0262 4777TIP3 H279437 1.396 5.103 10.678 0.4917 -0.5048 1.3099 4778TIP3 OH279438 0.715 7.232 12.073 0.0705 -0.4850 0.0616 4778TIP3 H179439 0.796 7.213 12.026 0.5317 1.8042 -0.1731 4778TIP3 H279440 0.738 7.229 12.165 0.2769 -0.4576 0.0107 4779TIP3 OH279441 1.974 8.163 2.253 -0.1129 -0.3157 0.6181 4779TIP3 H179442 2.067 8.142 2.260 0.3605 1.7549 1.3524 4779TIP3 H279443 1.937 8.139 2.338 -0.5971 -2.4312 -0.1319 4780TIP3 OH279444 5.505 1.782 10.104 -0.5129 0.4476 -0.1977 4780TIP3 H179445 5.486 1.767 10.012 -1.0790 0.0458 -0.0200 4780TIP3 H279446 5.555 1.704 10.131 0.8639 1.1897 -0.4944 4781TIP3 OH279447 6.326 0.670 10.275 -0.0206 0.2798 0.3376 4781TIP3 H179448 6.396 0.700 10.216 0.2601 0.5592 0.8071 4781TIP3 H279449 6.308 0.746 10.330 -0.9314 0.3154 0.0070 4782TIP3 OH279450 10.526 3.505 14.045 -0.0144 1.1306 0.1299 4782TIP3 H179451 10.499 3.448 14.117 0.4249 0.6830 -0.0518 4782TIP3 H279452 10.458 3.496 13.979 -0.0371 0.9571 0.1787 4783TIP3 OH279453 7.553 9.802 3.054 0.0156 -0.3978 0.1443 4783TIP3 H179454 7.630 9.746 3.055 0.2600 -0.0816 2.0889 4783TIP3 H279455 7.489 9.754 3.001 0.3918 -2.2779 1.2932 4784TIP3 OH279456 10.255 3.997 11.272 -0.1997 0.3921 0.3136 4784TIP3 H179457 10.326 3.941 11.305 0.2247 1.8610 2.0237 4784TIP3 H279458 10.260 3.987 11.177 0.4030 -1.7724 0.5114 4785TIP3 OH279459 9.320 10.282 12.798 0.0950 0.5525 -0.2854 4785TIP3 H179460 9.401 10.230 12.791 0.8590 1.4436 1.3509 4785TIP3 H279461 9.258 10.224 12.843 0.6041 0.6719 0.5883 4786TIP3 OH279462 6.305 7.211 0.745 -0.5149 0.3129 -0.0016 4786TIP3 H179463 6.227 7.156 0.752 1.1994 -2.2731 0.2081 4786TIP3 H279464 6.359 7.185 0.821 1.0566 1.1152 -0.7964 4787TIP3 OH279465 3.610 5.086 2.381 0.1143 -0.0153 -0.5050 4787TIP3 H179466 3.637 4.996 2.361 -1.9780 -0.2183 -2.8453 4787TIP3 H279467 3.597 5.086 2.476 0.8179 -1.9727 -0.3525 4788TIP3 OH279468 11.886 4.994 12.530 -0.3796 -0.7332 0.7169 4788TIP3 H179469 11.853 5.021 12.616 -1.6404 -2.4513 0.8459 4788TIP3 H279470 11.966 4.945 12.550 -0.1532 -0.3314 0.8133 4789TIP3 OH279471 1.732 11.386 12.174 0.4838 -0.3620 -0.4042 4789TIP3 H179472 1.685 11.328 12.114 -0.3164 0.5343 -0.6845 4789TIP3 H279473 1.664 11.419 12.233 0.3569 2.1879 -1.7940 4790TIP3 OH279474 6.879 3.993 4.554 0.0485 0.2101 -0.6155 4790TIP3 H179475 6.918 4.078 4.533 0.6877 0.2233 0.5551 4790TIP3 H279476 6.908 3.935 4.483 3.1181 -0.0339 0.6900 4791TIP3 OH279477 9.480 10.698 0.633 0.0463 -0.2910 0.7095 4791TIP3 H179478 9.552 10.758 0.616 -0.2705 0.4026 1.7302 4791TIP3 H279479 9.486 10.632 0.564 2.1646 -0.7305 1.2615 4792TIP3 OH279480 0.658 7.778 0.721 0.2232 0.3135 0.2977 4792TIP3 H179481 0.727 7.835 0.687 0.4903 -1.2061 -1.9337 4792TIP3 H279482 0.592 7.777 0.652 0.0093 -1.6663 0.4778 4793TIP3 OH279483 5.873 4.165 2.871 0.8608 0.2217 -0.0715 4793TIP3 H179484 5.856 4.102 2.801 -1.6865 -0.6823 1.2206 4793TIP3 H279485 5.968 4.164 2.882 1.0145 -2.5569 -0.8502 4794TIP3 OH279486 3.912 8.511 11.331 -0.0955 0.0947 -0.1848 4794TIP3 H179487 3.860 8.584 11.298 -3.0819 -1.9784 -0.5440 4794TIP3 H279488 3.954 8.474 11.253 -2.9955 -1.6987 -1.0632 4795TIP3 OH279489 9.710 2.959 8.809 0.5529 0.2311 -0.5157 4795TIP3 H179490 9.739 3.050 8.815 2.4555 -0.2066 -1.9331 4795TIP3 H279491 9.759 2.913 8.877 -2.2072 0.5475 1.8982 4796TIP3 OH279492 5.896 3.108 11.382 0.5671 0.0308 0.1993 4796TIP3 H179493 5.857 3.154 11.307 -1.0083 -0.0580 0.9283 4796TIP3 H279494 5.821 3.074 11.431 1.4216 1.8085 2.9388 4797TIP3 OH279495 6.259 8.876 4.100 -0.1668 0.8961 -0.5606 4797TIP3 H179496 6.228 8.925 4.176 -0.2908 0.9364 -0.6363 4797TIP3 H279497 6.250 8.938 4.027 -0.0112 0.8704 -0.6014 4798TIP3 OH279498 2.462 9.236 4.587 -0.0760 -0.4509 0.0236 4798TIP3 H179499 2.475 9.147 4.554 -1.9506 -0.5027 -0.7186 4798TIP3 H279500 2.386 9.229 4.645 -0.0580 0.6173 0.1866 4799TIP3 OH279501 11.393 2.853 9.868 -0.2070 0.3433 -0.3214 4799TIP3 H179502 11.345 2.934 9.851 0.1972 0.1993 -2.4524 4799TIP3 H279503 11.483 2.872 9.839 -0.1075 -0.8316 -0.8501 4800TIP3 OH279504 8.773 4.265 11.264 0.5613 0.1090 -0.3747 4800TIP3 H179505 8.836 4.256 11.336 0.2622 -1.9716 -0.2957 4800TIP3 H279506 8.715 4.189 11.274 -0.7760 0.9281 -1.5873 4801TIP3 OH279507 6.198 9.413 3.627 0.3266 -0.1065 0.5970 4801TIP3 H179508 6.162 9.499 3.648 0.6400 -0.3530 2.3152 4801TIP3 H279509 6.121 9.355 3.625 0.0299 0.2969 -1.2637 4802TIP3 OH279510 2.503 7.731 12.250 -0.3050 0.5729 0.0954 4802TIP3 H179511 2.475 7.647 12.213 -0.1419 0.5759 -0.0328 4802TIP3 H279512 2.527 7.710 12.340 0.8872 0.2537 -0.2832 4803TIP3 OH279513 3.982 1.017 10.029 -0.4790 0.3957 -0.6335 4803TIP3 H179514 3.936 1.014 10.113 -0.7462 -0.8162 -0.8065 4803TIP3 H279515 3.994 1.110 10.011 -0.6256 0.6699 0.6371 4804TIP3 OH279516 8.718 9.627 9.173 0.2677 0.0557 -0.6650 4804TIP3 H179517 8.720 9.652 9.081 1.0808 0.8707 -0.4365 4804TIP3 H279518 8.778 9.688 9.216 1.3164 -1.4792 0.1204 4805TIP3 OH279519 7.276 5.432 10.197 -0.1744 -0.1875 0.0891 4805TIP3 H179520 7.340 5.406 10.131 -1.2863 -0.9686 -0.7180 4805TIP3 H279521 7.250 5.349 10.238 -1.9408 -0.1235 -0.8117 4806TIP3 OH279522 11.138 8.410 9.813 -0.4231 -0.3231 0.2729 4806TIP3 H179523 11.151 8.336 9.873 -0.8277 0.3398 1.2010 4806TIP3 H279524 11.056 8.450 9.841 -2.1976 -1.6553 -2.5435 4807TIP3 OH279525 0.468 0.978 3.038 0.2287 0.2756 -0.0611 4807TIP3 H179526 0.491 0.958 2.947 -0.6109 -0.7681 -0.0605 4807TIP3 H279527 0.551 1.000 3.080 0.5917 0.9898 -1.1313 4808TIP3 OH279528 1.580 9.970 8.819 0.5900 0.1637 0.7612 4808TIP3 H179529 1.599 9.926 8.736 -0.1233 -0.5420 0.9610 4808TIP3 H279530 1.609 10.060 8.805 1.2220 -0.1394 0.0247 4809TIP3 OH279531 3.437 0.738 10.310 -0.5945 -0.1243 0.0281 4809TIP3 H179532 3.364 0.680 10.284 -1.8377 1.6870 -0.7309 4809TIP3 H279533 3.481 0.758 10.228 -1.1544 1.2265 0.0291 4810TIP3 OH279534 10.389 3.869 10.642 -0.1356 -0.7774 0.1327 4810TIP3 H179535 10.446 3.940 10.669 0.4282 -0.7669 -1.0507 4810TIP3 H279536 10.301 3.897 10.669 0.0246 0.5518 -0.6556 4811TIP3 OH279537 10.868 7.386 12.025 0.1475 0.3386 -0.1883 4811TIP3 H179538 10.799 7.328 12.057 1.5607 -0.7119 1.0797 4811TIP3 H279539 10.916 7.412 12.103 1.5696 0.5262 -1.0984 4812TIP3 OH279540 10.062 3.914 1.699 0.1777 0.2454 0.1528 4812TIP3 H179541 10.061 3.997 1.651 -0.4968 -0.0026 -0.2609 4812TIP3 H279542 10.119 3.932 1.774 1.6896 0.4756 -0.9936 4813TIP3 OH279543 8.397 9.726 11.715 0.0119 0.1316 0.4683 4813TIP3 H179544 8.449 9.750 11.638 -0.6767 -0.3437 -0.1577 4813TIP3 H279545 8.454 9.667 11.764 -0.3766 -1.4218 -0.8721 4814TIP3 OH279546 4.968 8.995 11.647 -0.7903 -0.2187 0.3408 4814TIP3 H179547 5.005 9.053 11.581 -0.8125 -1.7982 -1.1419 4814TIP3 H279548 5.015 9.016 11.727 1.1568 -0.0589 -0.7802 4815TIP3 OH279549 4.594 3.731 2.704 -0.0494 0.2054 0.3409 4815TIP3 H179550 4.520 3.779 2.740 -1.5661 -0.2663 -1.9094 4815TIP3 H279551 4.631 3.790 2.637 1.5656 0.3762 1.3276 4816TIP3 OH279552 11.722 7.049 13.087 -0.6738 -0.0201 0.6625 4816TIP3 H179553 11.681 6.972 13.048 1.0286 -0.8815 0.4698 4816TIP3 H279554 11.772 7.088 13.015 2.1837 -1.4056 1.7294 4817TIP3 OH279555 7.293 2.830 3.870 0.0858 -0.1390 -0.2031 4817TIP3 H179556 7.365 2.813 3.809 -0.1177 -0.1122 -0.4514 4817TIP3 H279557 7.219 2.853 3.814 0.0918 0.5972 0.0854 4818TIP3 OH279558 10.973 5.114 2.322 0.0778 -0.3235 -0.0668 4818TIP3 H179559 11.024 5.040 2.356 2.4893 1.2113 -0.1128 4818TIP3 H279560 10.955 5.090 2.231 1.9395 -0.3897 -0.4705 4819TIP3 OH279561 7.294 0.488 10.772 0.5662 -0.2116 -0.1104 4819TIP3 H179562 7.289 0.466 10.865 -0.2561 1.1960 0.2039 4819TIP3 H279563 7.387 0.482 10.751 1.0856 1.6408 1.3774 4820TIP3 OH279564 3.843 3.020 3.593 -0.1583 0.5465 -0.1398 4820TIP3 H179565 3.763 3.038 3.643 -0.6292 1.2676 -1.1147 4820TIP3 H279566 3.812 2.969 3.518 0.2473 1.1202 -0.6991 4821TIP3 OH279567 0.914 11.570 5.150 0.4922 0.2558 0.3313 4821TIP3 H179568 0.914 11.644 5.211 0.9007 0.2509 0.3409 4821TIP3 H279569 0.863 11.502 5.194 -1.6078 1.2122 -0.5262 4822TIP3 OH279570 5.350 1.103 3.831 -0.2149 -0.1509 -0.1928 4822TIP3 H179571 5.366 1.196 3.814 -2.2262 0.2989 0.2103 4822TIP3 H279572 5.377 1.059 3.750 -0.6089 0.9349 -0.9237 4823TIP3 OH279573 4.553 5.834 10.653 -0.1353 0.1556 -0.4675 4823TIP3 H179574 4.555 5.824 10.749 -0.6296 -1.2522 -0.5847 4823TIP3 H279575 4.474 5.787 10.626 0.1818 0.2611 -1.5996 4824TIP3 OH279576 8.801 0.402 2.952 0.3249 -0.2789 -0.1838 4824TIP3 H179577 8.883 0.386 2.998 -0.2395 -1.0494 0.5865 4824TIP3 H279578 8.739 0.426 3.020 -0.0635 0.4120 -0.7725 4825TIP3 OH279579 2.962 11.642 3.974 0.3292 0.5580 -0.1649 4825TIP3 H179580 2.919 11.599 3.901 0.3148 -1.3231 0.8754 4825TIP3 H279581 3.055 11.621 3.963 0.2595 -0.2373 0.6308 4826TIP3 OH279582 10.938 3.445 11.826 0.1012 0.2223 -0.0449 4826TIP3 H179583 10.981 3.378 11.878 -1.2521 -0.5019 0.1915 4826TIP3 H279584 10.998 3.519 11.827 1.2214 -0.6729 0.4283 4827TIP3 OH279585 4.170 9.270 10.283 -0.9673 -0.2187 0.1165 4827TIP3 H179586 4.205 9.323 10.212 0.2518 0.4782 1.1960 4827TIP3 H279587 4.122 9.199 10.239 -0.9098 0.6290 -1.3647 4828TIP3 OH279588 6.344 11.596 0.937 -0.0200 -0.1418 -0.3432 4828TIP3 H179589 6.434 11.576 0.909 0.3525 -0.1257 0.7910 4828TIP3 H279590 6.289 11.551 0.873 0.8022 -0.9638 -0.4957 4829TIP3 OH279591 6.769 6.087 5.021 0.3790 -0.1478 -0.1712 4829TIP3 H179592 6.809 6.024 4.961 2.6406 1.6236 -0.6304 4829TIP3 H279593 6.833 6.099 5.091 -1.5886 -1.0563 1.9202 4830TIP3 OH279594 1.114 7.897 3.169 0.1736 0.0732 0.2503 4830TIP3 H179595 1.123 7.808 3.203 -0.8576 0.4755 1.7131 4830TIP3 H279596 1.023 7.921 3.190 0.0655 1.0440 -1.1946 4831TIP3 OH279597 6.881 8.091 11.832 0.2860 0.5577 -0.1422 4831TIP3 H179598 6.834 8.174 11.823 -0.5057 0.1154 -0.1617 4831TIP3 H279599 6.956 8.098 11.772 -0.1437 0.9953 -0.6297 4832TIP3 OH279600 6.237 1.295 5.969 0.4574 -0.0858 -0.0466 4832TIP3 H179601 6.314 1.308 5.914 -1.3855 0.5880 -2.6062 4832TIP3 H279602 6.223 1.201 5.969 1.1451 -0.1962 0.2807 4833TIP3 OH279603 5.582 8.374 2.106 0.0771 -0.0372 0.2391 4833TIP3 H179604 5.585 8.385 2.201 0.1722 -1.1820 0.3776 4833TIP3 H279605 5.517 8.306 2.091 0.3775 -0.1818 -0.4820 4834TIP3 OH279606 4.178 10.010 4.645 0.3421 0.9824 -0.2019 4834TIP3 H179607 4.241 10.069 4.687 2.3658 -1.7471 0.9684 4834TIP3 H279608 4.130 9.971 4.718 2.2495 -2.0490 -0.3580 4835TIP3 OH279609 11.580 0.568 1.340 -0.5573 0.3805 -0.4135 4835TIP3 H179610 11.600 0.575 1.433 -0.6544 1.0102 -0.4390 4835TIP3 H279611 11.640 0.501 1.307 0.0467 0.7520 -0.0702 4836TIP3 OH279612 4.699 1.499 5.263 -0.1430 0.0985 -0.1050 4836TIP3 H179613 4.707 1.593 5.251 -2.6262 0.4618 0.4582 4836TIP3 H279614 4.718 1.484 5.355 1.0351 -0.0867 -0.3680 4837TIP3 OH279615 8.311 9.667 0.041 -0.0745 -0.0694 -0.6078 4837TIP3 H179616 8.367 9.723 0.096 -0.1160 0.3687 -0.9993 4837TIP3 H279617 8.331 9.695 14.185 -1.4596 0.6081 -0.7293 4838TIP3 OH279618 6.405 8.691 10.089 0.5489 -0.3335 0.1143 4838TIP3 H179619 6.463 8.679 10.165 1.1981 -1.6559 -0.5525 4838TIP3 H279620 6.457 8.660 10.015 -0.7414 -0.8212 -0.6052 4839TIP3 OH279621 0.674 6.350 9.422 -0.5510 -0.0558 -0.1114 4839TIP3 H179622 0.676 6.254 9.413 -1.2936 -0.0072 -0.8800 4839TIP3 H279623 0.754 6.379 9.377 -0.1206 -0.3234 0.4558 4840TIP3 OH279624 3.258 10.217 10.726 -0.3326 -0.2184 -0.0517 4840TIP3 H179625 3.193 10.287 10.725 0.5229 0.5968 -0.3039 4840TIP3 H279626 3.307 10.230 10.807 -1.0955 -1.4266 0.6300 4841TIP3 OH279627 5.833 11.106 12.991 -0.2891 -0.3472 0.0959 4841TIP3 H179628 5.808 11.109 13.083 -2.0809 1.4322 -0.3726 4841TIP3 H279629 5.753 11.077 12.946 0.3502 -0.5106 -0.9563 4842TIP3 OH279630 3.209 3.372 0.783 0.3501 0.0291 0.9802 4842TIP3 H179631 3.254 3.324 0.713 -0.7487 0.4749 -0.0815 4842TIP3 H279632 3.265 3.448 0.799 0.5840 -0.0381 0.5168 4843TIP3 OH279633 10.797 3.255 12.756 0.1734 -0.0405 0.3035 4843TIP3 H179634 10.883 3.226 12.724 0.2530 -0.0360 0.5168 4843TIP3 H279635 10.783 3.206 12.837 -0.9017 -1.5528 -0.7405 4844TIP3 OH279636 9.642 8.278 1.477 -0.3908 0.2205 -0.0346 4844TIP3 H179637 9.686 8.282 1.392 -2.4834 0.4011 -1.1757 4844TIP3 H279638 9.713 8.280 1.541 1.2156 0.9762 -1.7482 4845TIP3 OH279639 5.639 0.145 9.787 -0.0861 -0.1519 -0.2411 4845TIP3 H179640 5.703 0.074 9.786 -1.0776 -1.2078 2.5306 4845TIP3 H279641 5.652 0.189 9.871 -1.6996 0.8246 -0.4490 4846TIP3 OH279642 7.992 7.545 10.243 -0.7613 0.5811 -1.0086 4846TIP3 H179643 8.052 7.471 10.234 -0.1730 1.0546 -0.9957 4846TIP3 H279644 7.935 7.538 10.166 -0.5732 0.2331 -1.1188 4847TIP3 OH279645 4.881 2.618 0.171 0.0885 -0.3984 0.1051 4847TIP3 H179646 4.836 2.590 0.091 0.8113 2.1324 -1.3132 4847TIP3 H279647 4.814 2.664 0.221 -0.0176 -0.7153 0.2550 4848TIP3 OH279648 5.691 11.765 13.821 -0.3343 -0.6101 -0.1003 4848TIP3 H179649 5.736 11.793 13.741 -0.7261 0.5918 0.0746 4848TIP3 H279650 5.759 11.723 13.873 0.8594 1.9192 0.5244 4849TIP3 OH279651 11.697 4.868 1.450 -0.7206 -0.1285 0.1966 4849TIP3 H179652 11.674 4.914 1.531 -0.8578 -0.1612 0.1758 4849TIP3 H279653 11.624 4.810 1.433 -0.6778 -0.1463 0.0658 4850TIP3 OH279654 12.136 4.188 0.346 -0.1158 0.1450 -0.2952 4850TIP3 H179655 12.202 4.119 0.354 -0.0339 0.1399 -0.9135 4850TIP3 H279656 12.072 4.169 0.414 -1.0183 -1.5584 -1.5531 4851TIP3 OH279657 8.011 3.668 10.798 -0.0917 0.4234 -0.3100 4851TIP3 H179658 8.086 3.709 10.755 0.9848 -0.4035 0.7006 4851TIP3 H279659 8.037 3.661 10.890 -0.9046 -0.9849 -0.1514 4852TIP3 OH279660 5.940 7.746 12.736 0.1539 0.0227 0.5970 4852TIP3 H179661 5.877 7.811 12.705 -1.3318 -1.2984 0.7350 4852TIP3 H279662 5.974 7.704 12.657 0.2549 0.1722 0.5604 4853TIP3 OH279663 1.962 1.700 2.193 -0.3992 0.1723 -0.1126 4853TIP3 H179664 1.968 1.614 2.153 0.9078 0.6992 -1.1501 4853TIP3 H279665 1.981 1.685 2.286 -0.7471 -0.7250 -0.1835 4854TIP3 OH279666 7.028 0.984 10.605 0.1804 0.1954 0.6296 4854TIP3 H179667 6.957 1.045 10.583 0.2937 -0.3271 -1.4588 4854TIP3 H279668 6.983 0.901 10.623 0.1924 -0.3014 -1.3007 4855TIP3 OH279669 5.129 8.204 2.874 -0.0860 -0.2488 0.4130 4855TIP3 H179670 5.217 8.183 2.843 0.4670 -0.1311 1.8167 4855TIP3 H279671 5.078 8.126 2.854 0.5685 -0.6906 0.4166 4856TIP3 OH279672 5.233 7.872 5.215 -0.6319 0.1749 0.3637 4856TIP3 H179673 5.138 7.868 5.221 -0.6994 0.1193 -0.6514 4856TIP3 H279674 5.263 7.785 5.239 -0.7517 0.5529 1.9776 4857TIP3 OH279675 2.192 0.621 10.020 -0.1528 0.1130 0.6462 4857TIP3 H179676 2.176 0.539 9.972 1.3371 -0.7962 1.6081 4857TIP3 H279677 2.204 0.593 10.110 -1.4073 1.6321 1.3340 4858TIP3 OH279678 8.030 10.305 12.622 -0.0943 0.2355 0.1848 4858TIP3 H179679 7.976 10.373 12.662 -0.1299 -0.0003 0.5414 4858TIP3 H279680 8.117 10.344 12.613 -0.4552 0.8343 -0.9548 4859TIP3 OH279681 2.538 6.428 12.429 -0.6649 -0.1298 -0.2418 4859TIP3 H179682 2.559 6.510 12.383 -0.3583 0.8137 1.4937 4859TIP3 H279683 2.470 6.387 12.375 -0.2693 0.8680 -1.5592 4860TIP3 OH279684 4.727 0.834 12.274 0.1934 -0.0408 0.0423 4860TIP3 H179685 4.669 0.857 12.202 -0.8406 -1.4933 0.3600 4860TIP3 H279686 4.679 0.861 12.353 -0.5635 -2.1474 0.3610 4861TIP3 OH279687 5.348 4.814 2.347 0.0135 0.1100 -0.0174 4861TIP3 H179688 5.291 4.845 2.417 -0.6629 -2.8663 0.8972 4861TIP3 H279689 5.376 4.727 2.376 1.9714 -0.0845 -2.1993 4862TIP3 OH279690 2.560 4.444 0.605 0.1062 0.3129 0.1115 4862TIP3 H179691 2.477 4.444 0.558 -1.4578 -0.2243 2.6605 4862TIP3 H279692 2.560 4.528 0.652 0.8142 0.1290 0.4522 4863TIP3 OH279693 3.986 12.172 4.630 -0.3391 -0.6897 -0.1875 4863TIP3 H179694 3.984 12.101 4.695 1.1051 -0.3354 0.2897 4863TIP3 H279695 3.981 12.252 4.682 3.4216 -0.2898 -0.1408 4864TIP3 OH279696 7.874 1.143 3.377 0.2593 0.0543 0.5843 4864TIP3 H179697 7.909 1.103 3.456 -0.8220 0.1534 1.1290 4864TIP3 H279698 7.880 1.237 3.394 0.8490 0.0953 0.1737 4865TIP3 OH279699 3.043 11.417 12.007 0.3578 -0.0440 0.1129 4865TIP3 H179700 2.974 11.351 12.018 -1.8296 1.8443 -1.2926 4865TIP3 H279701 3.051 11.428 11.912 1.9650 0.4459 0.2798 4866TIP3 OH279702 4.689 6.634 3.645 0.1635 -0.2858 0.2102 4866TIP3 H179703 4.724 6.578 3.715 0.1233 -0.6672 -0.0730 4866TIP3 H279704 4.731 6.602 3.565 -0.4485 -0.4156 -0.0613 4867TIP3 OH279705 9.028 9.681 10.093 0.2001 0.0913 -0.2982 4867TIP3 H179706 9.021 9.630 10.011 0.2997 1.5042 -1.2173 4867TIP3 H279707 9.067 9.620 10.155 0.2709 -0.9807 -1.3444 4868TIP3 OH279708 6.355 7.041 12.498 -0.4907 0.4729 -0.4793 4868TIP3 H179709 6.427 7.043 12.561 -0.1077 0.0524 -0.8965 4868TIP3 H279710 6.276 7.033 12.552 -0.1936 0.4509 -0.0413 4869TIP3 OH279711 1.128 9.075 11.633 -0.2388 -0.4168 -0.7386 4869TIP3 H179712 1.187 9.000 11.632 -1.7173 -1.7051 1.0281 4869TIP3 H279713 1.061 9.054 11.568 -1.7197 -1.6412 1.0865 4870TIP3 OH279714 3.585 4.427 13.794 0.1799 -0.3349 -0.1690 4870TIP3 H179715 3.533 4.492 13.747 -1.5118 -0.9026 0.8415 4870TIP3 H279716 3.630 4.477 13.863 0.4395 0.0520 -0.6150 4871TIP3 OH279717 2.424 8.513 4.204 -0.4405 0.6138 0.2907 4871TIP3 H179718 2.340 8.478 4.173 -0.3785 0.6033 0.1335 4871TIP3 H279719 2.443 8.463 4.283 -0.6967 0.7757 0.4571 4872TIP3 OH279720 1.712 9.877 0.541 0.4875 0.1304 -0.2283 4872TIP3 H179721 1.791 9.915 0.581 -0.4249 0.9275 0.9134 4872TIP3 H279722 1.642 9.898 0.603 -1.2559 2.4266 -2.7080 4873TIP3 OH279723 4.531 8.287 9.586 0.4241 0.7143 0.4783 4873TIP3 H179724 4.568 8.228 9.651 1.0467 -0.5915 -0.9848 4873TIP3 H279725 4.441 8.257 9.574 -0.0638 1.6806 1.5128 4874TIP3 OH279726 0.842 9.677 1.792 0.4089 -0.2302 0.0237 4874TIP3 H179727 0.869 9.585 1.779 0.1307 -0.5657 1.6769 4874TIP3 H279728 0.873 9.700 1.879 -1.9547 0.3289 0.8142 4875TIP3 OH279729 0.597 9.038 1.511 -0.3181 -0.4224 -0.4740 4875TIP3 H179730 0.676 9.007 1.467 -0.1601 -1.8974 0.7541 4875TIP3 H279731 0.525 9.009 1.455 -0.0779 -1.3998 -0.3017 4876TIP3 OH279732 11.236 6.419 13.457 0.2374 -0.4294 0.0355 4876TIP3 H179733 11.142 6.398 13.452 -0.2006 0.9180 1.5634 4876TIP3 H279734 11.244 6.502 13.409 0.8093 -0.9452 -0.7772 4877TIP3 OH279735 5.699 12.102 4.036 -0.2365 -0.1679 -0.7273 4877TIP3 H179736 5.738 12.186 4.010 0.5270 -0.5501 -0.8585 4877TIP3 H279737 5.605 12.119 4.041 0.1381 1.7280 2.9803 4878TIP3 OH279738 11.457 7.368 9.802 -0.3669 0.0581 -0.1993 4878TIP3 H179739 11.407 7.406 9.874 1.0866 -1.0145 1.4759 4878TIP3 H279740 11.400 7.301 9.765 -1.0682 0.5131 0.0378 4879TIP3 OH279741 7.991 7.737 11.099 0.1145 -0.1852 -0.3554 4879TIP3 H179742 7.915 7.699 11.142 -0.8303 1.5779 -0.3588 4879TIP3 H279743 7.965 7.744 11.007 0.9927 -1.2327 -0.6954 4880TIP3 OH279744 12.174 5.361 11.200 0.2173 -0.2353 0.2356 4880TIP3 H179745 12.109 5.423 11.167 -0.3024 -0.7702 0.2214 4880TIP3 H279746 12.132 5.322 11.277 0.6503 -0.3540 0.4104 4881TIP3 OH279747 0.062 3.057 2.639 0.4173 0.1544 -0.3733 4881TIP3 H179748 12.261 3.029 2.572 0.2035 3.4463 -1.7404 4881TIP3 H279749 0.148 3.038 2.602 0.2906 1.6943 -1.5354 4882TIP3 OH279750 1.346 4.722 1.930 -0.2085 -0.4272 -0.2061 4882TIP3 H179751 1.269 4.748 1.981 -0.0660 -0.9704 0.2929 4882TIP3 H279752 1.420 4.752 1.983 -0.0705 -0.3203 -0.4619 4883TIP3 OH279753 3.210 7.796 10.043 0.3438 -0.0115 0.2804 4883TIP3 H179754 3.143 7.853 10.080 -0.0364 -1.0109 1.2052 4883TIP3 H279755 3.286 7.809 10.099 0.8230 0.8395 -0.5401 4884TIP3 OH279756 7.536 6.161 9.242 -0.3650 0.2129 0.3217 4884TIP3 H179757 7.617 6.209 9.258 -0.4843 0.5177 0.0140 4884TIP3 H279758 7.521 6.113 9.323 3.1501 -4.4423 -1.3500 4885TIP3 OH279759 1.657 10.133 11.476 0.2337 -0.1563 -0.3076 4885TIP3 H179760 1.749 10.106 11.469 0.8242 2.0233 -2.2485 4885TIP3 H279761 1.611 10.082 11.409 0.5878 0.6841 -1.2170 4886TIP3 OH279762 5.596 6.591 4.431 0.3866 -0.4292 -0.2747 4886TIP3 H179763 5.597 6.495 4.433 -0.7015 -0.4396 1.4684 4886TIP3 H279764 5.504 6.614 4.418 0.4869 0.3682 0.3289 4887TIP3 OH279765 2.975 10.656 12.576 0.2521 -0.0322 -0.0680 4887TIP3 H179766 3.016 10.726 12.628 0.3384 -1.0189 1.2129 4887TIP3 H279767 2.881 10.666 12.591 0.1189 0.8969 -1.3198 4888TIP3 OH279768 10.209 4.149 10.761 -0.4709 0.0264 -0.3057 4888TIP3 H179769 10.151 4.221 10.788 -0.8945 -0.4688 0.1437 4888TIP3 H279770 10.151 4.073 10.757 -0.2960 -0.0576 -2.0164 4889TIP3 OH279771 11.087 7.780 11.433 0.0368 0.0887 0.8433 4889TIP3 H179772 11.066 7.711 11.370 0.1185 0.9455 -0.1418 4889TIP3 H279773 11.026 7.851 11.412 1.3258 1.1294 0.4537 4890TIP3 OH279774 8.942 1.716 4.974 0.0738 0.3135 0.1836 4890TIP3 H179775 8.913 1.807 4.975 0.7929 0.5578 1.5609 4890TIP3 H279776 8.866 1.667 5.005 -0.4647 0.3720 -0.9918 4891TIP3 OH279777 7.589 9.498 0.975 -0.1898 -0.3296 0.0248 4891TIP3 H179778 7.580 9.576 1.030 -0.1016 -0.2124 -0.1241 4891TIP3 H279779 7.581 9.532 0.886 -1.2798 -0.6456 -0.0094 4892TIP3 OH279780 4.552 4.743 9.240 -0.1771 0.1029 0.3564 4892TIP3 H179781 4.590 4.655 9.234 0.3444 0.1939 2.0521 4892TIP3 H279782 4.618 4.795 9.285 -0.0238 1.6811 -1.5305 4893TIP3 OH279783 3.746 10.197 13.361 -0.1153 0.3270 -0.7414 4893TIP3 H179784 3.714 10.266 13.419 -0.4436 0.0152 -0.5459 4893TIP3 H279785 3.768 10.124 13.419 0.7083 0.4424 -0.9007 4894TIP3 OH279786 8.914 5.727 13.667 0.3183 0.3859 -0.2419 4894TIP3 H179787 8.848 5.789 13.634 0.6794 0.5626 -0.6457 4894TIP3 H279788 8.883 5.641 13.638 0.0951 0.4349 -0.1471 4895TIP3 OH279789 6.084 11.771 10.487 -0.5041 -0.1765 0.2520 4895TIP3 H179790 6.100 11.703 10.422 1.8184 1.7358 -1.3399 4895TIP3 H279791 6.130 11.740 10.565 0.6668 -0.4053 -0.4982 4896TIP3 OH279792 2.237 11.294 12.031 -0.2278 -0.0924 -0.8499 4896TIP3 H179793 2.317 11.252 12.000 -0.6562 -1.8140 0.2825 4896TIP3 H279794 2.268 11.362 12.092 0.3743 -1.3023 0.2280 4897TIP3 OH279795 7.526 2.683 9.763 -0.4943 -0.1985 0.0641 4897TIP3 H179796 7.497 2.774 9.751 0.9449 0.1086 -1.4266 4897TIP3 H279797 7.534 2.649 9.674 -3.0004 -2.5064 0.5850 4898TIP3 OH279798 5.908 0.828 8.641 0.6649 -0.3475 -0.3125 4898TIP3 H179799 5.891 0.790 8.555 -1.5425 0.8772 -0.4738 4898TIP3 H279800 5.967 0.765 8.683 0.8844 -1.5402 -2.2687 4899TIP3 OH279801 1.288 3.385 8.508 0.3427 -0.3938 -0.0422 4899TIP3 H179802 1.243 3.332 8.441 -0.4795 1.0400 -0.6604 4899TIP3 H279803 1.219 3.440 8.545 0.9642 -0.5475 1.4034 4900TIP3 OH279804 2.670 11.842 12.962 0.0002 -0.6010 0.0749 4900TIP3 H179805 2.697 11.889 13.041 -1.1262 -1.1548 0.8134 4900TIP3 H279806 2.752 11.813 12.922 0.7828 2.4010 -0.7062 4901TIP3 OH279807 12.133 9.559 4.161 -0.2396 -0.3685 -0.2864 4901TIP3 H179808 12.137 9.560 4.256 0.1179 -3.3931 -0.1749 4901TIP3 H279809 12.046 9.523 4.141 -0.4235 0.5063 -1.1162 4902TIP3 OH279810 7.358 7.659 13.207 0.2757 0.3541 -0.0071 4902TIP3 H179811 7.387 7.625 13.123 -0.4458 0.4332 -0.2912 4902TIP3 H279812 7.307 7.737 13.185 0.4200 0.6041 0.5279 4903TIP3 OH279813 10.417 11.955 12.440 0.6264 -0.1150 -0.0959 4903TIP3 H179814 10.424 11.903 12.360 -0.2935 0.9206 -0.8773 4903TIP3 H279815 10.467 12.035 12.421 0.0022 0.3464 0.1728 4904TIP3 OH279816 6.270 11.869 10.064 0.0781 0.2150 0.0950 4904TIP3 H179817 6.269 11.816 9.984 -1.4171 -0.9517 0.8414 4904TIP3 H279818 6.363 11.873 10.088 0.4390 -0.3287 -1.1006 4905TIP3 OH279819 4.463 9.151 12.858 -0.1491 0.5084 -0.8295 4905TIP3 H179820 4.398 9.182 12.795 -1.6273 -1.0878 -0.1968 4905TIP3 H279821 4.537 9.122 12.805 -1.2293 -0.5072 -1.8491 4906TIP3 OH279822 2.606 10.730 0.303 -0.5950 0.5583 -0.0456 4906TIP3 H179823 2.599 10.727 0.207 -0.0245 -1.3096 -0.0717 4906TIP3 H279824 2.662 10.805 0.321 1.4383 -0.5542 -1.3598 4907TIP3 OH279825 2.536 10.452 10.541 -0.1645 0.1965 0.2586 4907TIP3 H179826 2.589 10.485 10.468 -0.2647 2.2777 1.0445 4907TIP3 H279827 2.448 10.486 10.524 -1.0405 -2.1903 -0.3833 4908TIP3 OH279828 4.871 0.659 1.606 -0.5938 -0.2936 0.3343 4908TIP3 H179829 4.836 0.693 1.524 -1.8493 0.2081 1.0505 4908TIP3 H279830 4.795 0.648 1.662 0.0137 -2.3031 0.8624 4909TIP3 OH279831 11.247 7.293 1.970 -0.8840 0.1713 -1.0116 4909TIP3 H179832 11.211 7.338 1.893 -0.6316 1.8449 -0.1981 4909TIP3 H279833 11.332 7.334 1.984 -1.0666 0.1366 0.3393 4910TIP3 OH279834 4.384 8.747 0.099 0.2245 0.5561 -0.0938 4910TIP3 H179835 4.405 8.832 0.137 0.2610 1.1100 -1.3005 4910TIP3 H279836 4.320 8.767 0.031 0.8597 -0.2812 -0.9549 4911TIP3 OH279837 0.964 1.185 2.202 0.1000 -0.2637 -1.1089 4911TIP3 H179838 1.023 1.170 2.129 -0.5180 -0.0722 -1.6575 4911TIP3 H279839 0.937 1.097 2.230 -1.1217 -0.3052 -2.3324 4912TIP3 OH279840 7.007 0.412 11.088 -0.5509 0.3051 -0.5107 4912TIP3 H179841 6.982 0.477 11.022 -2.5180 1.4255 1.2207 4912TIP3 H279842 7.102 0.423 11.098 -0.4645 1.2138 -1.9581 4913TIP3 OH279843 3.181 6.777 10.408 -0.4253 -0.5565 0.2110 4913TIP3 H179844 3.198 6.850 10.467 1.3850 -1.1188 0.4279 4913TIP3 H279845 3.213 6.700 10.454 0.3012 -1.1112 -1.1568 4914TIP3 OH279846 0.217 9.225 0.693 -0.1193 0.4029 0.6298 4914TIP3 H179847 0.172 9.183 0.619 -1.0497 1.4865 0.5501 4914TIP3 H279848 0.147 9.248 0.754 0.1036 3.1138 0.0151 4915TIP3 OH279849 1.988 0.016 9.623 -0.0191 0.7162 -0.0508 4915TIP3 H179850 2.072 12.243 9.593 -0.5369 -0.8977 0.2466 4915TIP3 H279851 1.927 12.256 9.552 -0.3505 1.0766 0.1231 4916TIP3 OH279852 4.517 9.623 0.710 -0.1239 -0.5164 -0.1517 4916TIP3 H179853 4.591 9.648 0.655 0.0180 0.5082 0.4956 4916TIP3 H279854 4.440 9.645 0.657 0.0154 -1.4338 -0.7587 4917TIP3 OH279855 11.530 6.586 8.262 0.1962 0.7984 0.1601 4917TIP3 H179856 11.439 6.558 8.272 0.1610 -0.9479 -3.3654 4917TIP3 H279857 11.567 6.584 8.351 -2.8665 0.4944 1.5282 4918TIP3 OH279858 8.520 7.118 12.675 -0.2851 -0.7284 0.8632 4918TIP3 H179859 8.472 7.106 12.593 -0.3725 0.9695 0.6237 4918TIP3 H279860 8.599 7.065 12.665 -0.5752 -1.0055 -0.0627 4919TIP3 OH279861 9.214 6.194 9.560 -0.2036 0.4675 -0.3323 4919TIP3 H179862 9.225 6.125 9.494 0.0237 0.7799 -0.6176 4919TIP3 H279863 9.183 6.147 9.638 -1.9539 0.2672 -1.0893 4920TIP3 OH279864 8.395 3.048 9.827 0.3701 0.1289 0.2465 4920TIP3 H179865 8.464 3.104 9.863 0.2714 -0.5776 1.5590 4920TIP3 H279866 8.357 3.101 9.756 1.0165 1.2748 0.7203 4921TIP3 OH279867 7.041 3.007 12.878 -0.0626 -0.6536 0.2089 4921TIP3 H179868 7.071 2.989 12.968 0.5619 1.4449 0.4821 4921TIP3 H279869 7.100 3.076 12.847 0.3128 -1.9668 -2.1887 4922TIP3 OH279870 11.950 4.427 0.295 -0.2437 -0.2937 -0.7567 4922TIP3 H179871 11.905 4.413 0.211 -0.1109 0.3836 -0.9418 4922TIP3 H279872 11.976 4.339 0.322 0.1740 -0.4766 -1.6828 4923TIP3 OH279873 3.725 5.944 10.852 -0.3692 -0.3976 0.0436 4923TIP3 H179874 3.750 5.863 10.807 -2.2552 -0.3326 -1.2570 4923TIP3 H279875 3.724 6.010 10.782 0.2485 0.5491 0.9130 4924TIP3 OH279876 1.800 1.331 12.017 -0.1867 -0.4138 -0.7324 4924TIP3 H179877 1.770 1.242 12.032 -0.8314 0.0493 1.0187 4924TIP3 H279878 1.839 1.329 11.930 0.9826 -2.6934 -0.2390 4925TIP3 OH279879 6.084 7.475 2.846 0.4397 -0.3731 0.2971 4925TIP3 H179880 5.998 7.467 2.887 0.4361 2.7823 1.2221 4925TIP3 H279881 6.066 7.514 2.760 0.8908 -0.3014 0.2316 4926TIP3 OH279882 9.652 9.487 3.722 0.2861 -0.3430 -0.5964 4926TIP3 H179883 9.644 9.490 3.627 0.2044 -0.6916 -0.6010 4926TIP3 H279884 9.575 9.536 3.754 0.7455 0.4822 -0.7170 4927TIP3 OH279885 5.694 4.743 2.913 0.4206 -0.1169 -0.4998 4927TIP3 H179886 5.727 4.718 2.827 0.9786 -0.5848 -0.1504 4927TIP3 H279887 5.732 4.680 2.973 -0.1158 0.0955 0.0737 4928TIP3 OH279888 11.800 6.033 11.710 0.2432 0.1410 -0.2267 4928TIP3 H179889 11.885 6.029 11.664 1.6580 -0.9599 2.2571 4928TIP3 H279890 11.767 5.943 11.706 -0.4883 0.4184 -0.5765 4929TIP3 OH279891 4.995 7.501 10.844 -0.1301 0.0150 0.1325 4929TIP3 H179892 4.923 7.457 10.800 -1.5757 1.4257 0.9738 4929TIP3 H279893 5.041 7.547 10.774 -2.5895 2.4924 -0.0490 4930TIP3 OH279894 11.187 11.271 1.904 0.1624 -0.3925 0.3164 4930TIP3 H179895 11.235 11.317 1.973 -1.7734 -0.3214 1.7053 4930TIP3 H279896 11.098 11.261 1.939 -0.9894 -0.1084 -2.3058 4931TIP3 OH279897 0.347 6.587 0.131 -0.1659 1.2808 0.5660 4931TIP3 H179898 0.371 6.678 0.115 -0.1095 1.0969 -0.4268 4931TIP3 H279899 0.320 6.553 0.046 2.2947 -0.3881 0.3375 4932TIP3 OH279900 5.193 8.186 4.584 -0.0550 -0.1588 0.3957 4932TIP3 H179901 5.256 8.224 4.523 -0.0014 0.4323 0.8069 4932TIP3 H279902 5.207 8.092 4.579 1.2788 0.0001 0.9399 4933TIP3 OH279903 4.594 7.543 12.129 0.2805 0.1005 0.0068 4933TIP3 H179904 4.520 7.526 12.070 -0.7914 1.0376 1.0153 4933TIP3 H279905 4.612 7.458 12.170 0.6711 -0.4331 -1.2320 4934TIP3 OH279906 10.155 11.047 11.156 -0.7566 -0.0283 -0.6244 4934TIP3 H179907 10.247 11.071 11.160 0.2403 -3.5012 0.7994 4934TIP3 H279908 10.126 11.077 11.070 1.2555 2.3600 -0.5763 4935TIP3 OH279909 8.410 6.990 3.810 -0.1384 -0.6731 -0.2063 4935TIP3 H179910 8.352 7.034 3.748 -0.5004 -0.6654 0.1388 4935TIP3 H279911 8.397 7.035 3.893 0.2148 -0.7985 -0.0784 4936TIP3 OH279912 9.297 6.916 0.594 -0.1448 -0.1029 -0.7089 4936TIP3 H179913 9.314 6.830 0.633 -1.3301 -0.1174 -0.1807 4936TIP3 H279914 9.330 6.978 0.659 -2.2194 -0.1252 0.4358 4937TIP3 OH279915 10.123 7.655 2.289 0.6245 0.4682 -0.4687 4937TIP3 H179916 10.170 7.613 2.361 -0.1026 1.1665 0.4419 4937TIP3 H279917 10.160 7.743 2.285 -0.2563 0.8649 -0.0641 4938TIP3 OH279918 3.471 7.403 9.279 0.0215 -0.9343 0.1896 4938TIP3 H179919 3.442 7.313 9.263 2.8616 -1.5628 -2.3888 4938TIP3 H279920 3.509 7.401 9.367 0.3659 -2.4070 0.0289 4939TIP3 OH279921 10.005 1.594 0.805 -0.0568 0.2069 0.0569 4939TIP3 H179922 9.967 1.574 0.719 0.0604 -0.3671 0.1359 4939TIP3 H279923 10.095 1.560 0.799 -0.0779 0.0901 0.4393 4940TIP3 OH279924 8.842 12.046 13.052 0.4513 -0.2111 0.1967 4940TIP3 H179925 8.773 12.033 12.987 0.9603 1.7583 -0.7871 4940TIP3 H279926 8.882 11.959 13.062 0.8192 -0.4475 -2.6377 4941TIP3 OH279927 7.443 5.309 9.743 0.4906 0.2200 -0.3461 4941TIP3 H179928 7.411 5.330 9.831 -0.5714 -1.4938 -0.2802 4941TIP3 H279929 7.538 5.298 9.755 0.4872 0.8522 0.3868 4942TIP3 OH279930 3.410 12.242 13.063 -0.7732 0.5737 -0.0624 4942TIP3 H179931 3.424 12.199 12.978 -1.1596 1.6621 -0.6924 4942TIP3 H279932 3.376 12.172 13.120 -0.5401 -0.1593 -0.8049 4943TIP3 OH279933 3.747 7.169 11.685 -0.1554 0.0628 -0.6513 4943TIP3 H179934 3.660 7.130 11.686 0.8248 -2.2754 -0.3858 4943TIP3 H279935 3.758 7.203 11.774 0.2416 -2.2550 0.2542 4944TIP3 OH279936 2.400 4.799 13.674 0.4074 -0.4657 -0.0425 4944TIP3 H179937 2.430 4.867 13.614 0.9587 0.4565 1.2326 4944TIP3 H279938 2.343 4.845 13.736 -2.2037 -1.8172 -1.2341 4945TIP3 OH279939 5.273 0.861 1.974 0.2830 -0.1350 -0.1455 4945TIP3 H179940 5.266 0.861 1.879 0.8516 -0.5261 -0.1928 4945TIP3 H279941 5.367 0.860 1.991 0.2017 0.8071 0.4275 4946TIP3 OH279942 3.678 7.843 13.343 0.1061 -0.1161 -0.0395 4946TIP3 H179943 3.702 7.929 13.309 -0.0355 0.7360 1.8846 4946TIP3 H279944 3.696 7.783 13.271 -0.1352 1.5521 -1.5694 4947TIP3 OH279945 8.807 4.776 13.320 0.3057 0.1503 0.0841 4947TIP3 H179946 8.764 4.700 13.359 0.6050 -0.3622 -0.5549 4947TIP3 H279947 8.765 4.852 13.361 -2.0709 -0.2716 -1.3343 4948TIP3 OH279948 2.958 7.971 13.811 -0.2895 -0.3754 -0.1707 4948TIP3 H179949 3.046 7.934 13.808 0.4649 1.2675 0.1985 4948TIP3 H279950 2.926 7.965 13.722 -0.0756 -1.5720 -0.1828 4949TIP3 OH279951 6.226 0.977 0.196 0.3961 0.2079 -0.0274 4949TIP3 H179952 6.272 0.919 0.257 2.1871 0.6245 -0.9242 4949TIP3 H279953 6.134 0.966 0.219 0.9233 -0.3269 2.1655 4950TIP3 OH279954 2.857 7.958 1.196 -0.0038 -0.0464 -0.3226 4950TIP3 H179955 2.793 7.887 1.202 1.7148 -1.7786 -1.1425 4950TIP3 H279956 2.840 8.000 1.112 -0.8476 0.3454 0.0372 4951TIP3 OH279957 1.779 7.271 12.127 -1.2282 -0.0513 -0.1261 4951TIP3 H179958 1.832 7.314 12.194 0.5331 0.2099 -1.6152 4951TIP3 H279959 1.712 7.335 12.105 0.1641 1.1885 -0.9056 4952TIP3 OH279960 1.293 3.546 9.174 0.6199 0.3958 0.2430 4952TIP3 H179961 1.324 3.531 9.263 -1.4582 -2.5787 0.6191 4952TIP3 H279962 1.367 3.522 9.118 1.1363 -0.1380 1.1375 4953TIP3 OH279963 6.744 6.442 13.211 0.4997 -0.0603 0.0499 4953TIP3 H179964 6.737 6.441 13.307 0.0717 -0.9863 0.0227 4953TIP3 H279965 6.681 6.376 13.182 -1.5861 2.2462 -1.0384 4954TIP3 OH279966 10.233 5.646 5.228 -0.3039 0.4345 0.4615 4954TIP3 H179967 10.252 5.736 5.199 1.2353 0.7135 2.1667 4954TIP3 H279968 10.227 5.653 5.323 -1.8113 -1.0241 0.5047 4955TIP3 OH279969 11.461 2.132 5.457 0.4020 0.3556 0.6005 4955TIP3 H179970 11.552 2.145 5.429 0.7942 -2.3975 0.2698 4955TIP3 H279971 11.462 2.147 5.551 0.9681 1.3173 0.4515 4956TIP3 OH279972 6.155 12.099 13.565 1.4324 -0.1841 -0.7856 4956TIP3 H179973 6.103 12.162 13.515 -0.1892 1.2244 2.3725 4956TIP3 H279974 6.236 12.145 13.585 1.0505 0.2066 -0.0998 4957TIP3 OH279975 8.944 7.959 10.447 -0.6906 -0.0493 0.1613 4957TIP3 H179976 8.873 7.997 10.395 -1.0034 2.4911 2.2354 4957TIP3 H279977 9.023 7.977 10.395 -1.1175 1.3340 -0.0603 4958TIP3 OH279978 6.002 4.734 10.746 -0.3458 -0.1832 -0.1839 4958TIP3 H179979 6.000 4.653 10.798 -1.8063 0.7750 1.3339 4958TIP3 H279980 5.923 4.731 10.693 -0.2205 0.0948 -0.3907 4959TIP3 OH279981 10.970 2.416 2.870 0.8089 0.7493 -0.1318 4959TIP3 H179982 10.921 2.340 2.902 -1.6172 1.1529 -2.5850 4959TIP3 H279983 11.039 2.378 2.815 0.3192 0.2974 -0.4390 4960TIP3 OH279984 6.754 5.544 9.005 0.0867 -0.2939 0.2650 4960TIP3 H179985 6.782 5.510 8.920 2.4548 -0.5720 1.0905 4960TIP3 H279986 6.781 5.636 9.004 0.4938 -0.3997 0.8370 4961TIP3 OH279987 9.742 11.306 9.886 0.6666 0.2033 0.1305 4961TIP3 H179988 9.739 11.377 9.949 -1.8195 -0.6642 1.1194 4961TIP3 H279989 9.795 11.238 9.929 0.9075 0.4772 0.2728 4962TIP3 OH279990 12.107 7.377 1.712 0.1590 -0.2202 0.0426 4962TIP3 H179991 12.104 7.466 1.677 -0.9334 -0.8285 -1.5085 4962TIP3 H279992 12.180 7.336 1.666 1.5347 0.2094 1.7311 4963TIP3 OH279993 1.391 4.416 0.182 -0.1117 0.2014 -0.1795 4963TIP3 H179994 1.311 4.427 0.233 -0.5224 -0.0457 -0.7638 4963TIP3 H279995 1.411 4.323 0.187 -0.4510 0.0780 -0.8920 4964TIP3 OH279996 0.140 6.933 4.762 -0.1649 -0.2811 0.5333 4964TIP3 H179997 0.135 6.882 4.681 0.5038 -0.1632 0.4094 4964TIP3 H279998 0.129 7.024 4.734 -0.7244 -0.3005 0.6773 4965TIP3 OH279999 7.842 1.817 3.002 0.1547 0.2031 0.5246 4965TIP3 H180000 7.818 1.725 2.996 0.5300 0.1890 -1.6112 4965TIP3 H280001 7.937 1.816 3.017 0.6860 0.1442 -2.2795 4966TIP3 OH280002 9.412 10.276 12.473 0.1002 0.1245 -0.0822 4966TIP3 H180003 9.464 10.197 12.456 1.4414 1.2868 -1.7076 4966TIP3 H280004 9.469 10.331 12.527 0.2877 1.0570 -1.1795 4967TIP3 OH280005 1.884 0.345 5.626 0.1393 0.3071 -0.2162 4967TIP3 H180006 1.825 0.335 5.552 -0.6878 0.9370 0.3506 4967TIP3 H280007 1.930 0.261 5.630 0.2129 0.2662 -1.4395 4968TIP3 OH280008 10.427 5.035 3.576 -0.0429 -0.1857 0.3308 4968TIP3 H180009 10.492 4.966 3.586 1.8942 1.2781 -1.1731 4968TIP3 H280010 10.357 4.996 3.524 -0.6169 -1.8944 2.2426 4969TIP3 OH280011 12.161 10.648 1.368 0.5035 -0.0289 0.1247 4969TIP3 H180012 12.206 10.706 1.429 1.3178 1.5623 -1.8647 4969TIP3 H280013 12.222 10.636 1.296 -0.6584 -1.2869 -0.7025 4970TIP3 OH280014 9.874 8.135 12.544 -0.1916 -0.0026 -0.1469 4970TIP3 H180015 9.950 8.079 12.559 0.2417 0.6037 -0.0915 4970TIP3 H280016 9.872 8.148 12.449 0.5480 1.0619 -0.0253 4971TIP3 OH280017 7.399 8.499 3.868 -0.5097 -0.3593 0.2303 4971TIP3 H180018 7.418 8.593 3.858 -0.3297 -0.5757 -1.7967 4971TIP3 H280019 7.473 8.455 3.825 -0.9662 -1.4264 0.5152 4972TIP3 OH280020 3.837 1.474 0.957 0.5718 0.1638 -0.1992 4972TIP3 H180021 3.776 1.401 0.971 1.6228 -0.7392 -0.2134 4972TIP3 H280022 3.874 1.490 1.044 0.1383 0.8954 -0.1368 4973TIP3 OH280023 11.588 2.964 1.466 -0.7319 0.2225 0.4949 4973TIP3 H180024 11.522 2.991 1.530 -0.7758 -0.1317 0.6040 4973TIP3 H280025 11.640 3.043 1.450 -0.8696 0.3744 0.7863 4974TIP3 OH280026 9.721 8.409 9.045 -0.3857 -0.1763 0.7447 4974TIP3 H180027 9.777 8.457 9.106 -1.7168 1.7611 0.5394 4974TIP3 H280028 9.660 8.361 9.101 0.6424 -1.2755 0.9487 4975TIP3 OH280029 4.146 2.435 8.754 0.0968 -0.0638 0.7422 4975TIP3 H180030 4.051 2.436 8.740 0.1271 0.1620 0.5442 4975TIP3 H280031 4.160 2.498 8.824 0.0189 -0.6781 1.3129 4976TIP3 OH280032 1.337 0.064 11.850 0.1111 -0.2539 0.2245 4976TIP3 H180033 1.433 0.069 11.855 0.1066 0.3250 -0.1829 4976TIP3 H280034 1.310 0.039 11.939 0.6647 -0.9774 0.1984 4977TIP3 OH280035 1.294 3.320 3.309 -0.7723 0.0554 0.6122 4977TIP3 H180036 1.368 3.320 3.370 0.6486 -0.5105 -1.0523 4977TIP3 H280037 1.275 3.412 3.294 -0.8829 0.2053 1.5590 4978TIP3 OH280038 10.215 2.831 9.403 0.1269 0.0251 -0.1551 4978TIP3 H180039 10.242 2.815 9.313 0.0867 2.1216 -0.6001 4978TIP3 H280040 10.259 2.764 9.454 0.3756 -1.0352 -1.6847 4979TIP3 OH280041 3.240 3.387 3.995 0.1645 0.1324 -0.0143 4979TIP3 H180042 3.333 3.364 3.999 -0.2566 -1.5739 0.9678 4979TIP3 H280043 3.210 3.382 4.086 -0.9156 0.5554 -0.3243 4980TIP3 OH280044 9.556 5.128 1.193 -0.3553 -0.1186 0.4385 4980TIP3 H180045 9.577 5.059 1.256 -1.9306 -2.4543 -1.4466 4980TIP3 H280046 9.500 5.189 1.242 -1.6753 -1.9474 1.3255 4981TIP3 OH280047 1.384 1.169 10.596 -0.0444 -0.3455 -0.2671 4981TIP3 H180048 1.311 1.231 10.587 -0.3316 -0.3244 1.6359 4981TIP3 H280049 1.461 1.219 10.568 -0.0784 1.4310 2.3765 4982TIP3 OH280050 11.755 4.448 11.952 0.0161 -0.7496 0.5624 4982TIP3 H180051 11.775 4.367 11.904 -0.9941 -0.5106 -0.3152 4982TIP3 H280052 11.684 4.488 11.902 -0.2491 0.1314 1.6058 4983TIP3 OH280053 10.546 0.353 13.506 -0.2911 -0.2911 -0.2832 4983TIP3 H180054 10.457 0.337 13.475 -1.0328 1.6464 0.7130 4983TIP3 H280055 10.591 0.390 13.430 -0.6897 -0.1302 -0.4461 4984TIP3 OH280056 10.512 5.853 10.391 -0.5432 -0.1493 0.0025 4984TIP3 H180057 10.583 5.789 10.390 -1.2097 -0.9282 -1.8334 4984TIP3 H280058 10.554 5.937 10.408 0.5404 -0.8703 0.9675 4985TIP3 OH280059 10.702 8.729 13.546 -0.2961 0.1166 0.4507 4985TIP3 H180060 10.756 8.650 13.541 1.1321 1.0613 -0.0233 4985TIP3 H280061 10.745 8.783 13.613 -0.6920 0.8723 0.1135 4986TIP3 OH280062 0.252 2.912 0.367 -0.1023 0.2040 -0.2153 4986TIP3 H180063 0.233 2.949 0.454 -1.4807 -0.2867 -0.2910 4986TIP3 H280064 0.331 2.860 0.381 -0.4801 -0.1251 0.8257 4987TIP3 OH280065 4.662 2.256 2.061 -0.1049 -0.1178 -0.6707 4987TIP3 H180066 4.608 2.331 2.085 -0.2099 -0.4250 0.0792 4987TIP3 H280067 4.695 2.277 1.974 -3.8127 -1.2195 -2.5125 4988TIP3 OH280068 9.882 10.961 10.757 0.0041 -0.3948 0.1448 4988TIP3 H180069 9.827 11.012 10.816 1.5605 1.1469 0.3737 4988TIP3 H280070 9.897 11.019 10.682 0.2703 -1.2740 -0.4992 4989TIP3 OH280071 9.550 8.275 9.229 -0.4940 0.4997 -0.6227 4989TIP3 H180072 9.457 8.254 9.219 -0.5603 1.0364 -1.2573 4989TIP3 H280073 9.551 8.361 9.272 -0.2288 -0.8091 2.1810 4990TIP3 OH280074 4.126 11.913 4.426 -0.2052 0.0051 0.1830 4990TIP3 H180075 4.115 11.897 4.519 0.6406 -0.6964 0.1740 4990TIP3 H280076 4.220 11.907 4.411 -0.2524 0.8487 -0.5894 4991TIP3 OH280077 9.486 8.452 0.373 0.4155 0.6235 -0.0834 4991TIP3 H180078 9.467 8.396 0.298 1.7211 0.4690 -0.3318 4991TIP3 H280079 9.463 8.541 0.344 -2.6203 0.1769 0.6569 4992TIP3 OH280080 3.211 6.225 0.040 0.0177 0.2750 0.2845 4992TIP3 H180081 3.161 6.148 0.067 -1.1341 1.4564 1.7125 4992TIP3 H280082 3.207 6.224 14.178 -0.3805 -1.1718 0.2958 4993TIP3 OH280083 5.395 0.483 13.743 0.4017 -0.1344 0.6281 4993TIP3 H180084 5.351 0.495 13.827 0.5023 -2.2746 1.0473 4993TIP3 H280085 5.475 0.435 13.765 1.0662 0.4010 -0.5543 4994TIP3 OH280086 8.221 6.666 14.194 0.4248 0.3775 1.2589 4994TIP3 H180087 8.229 6.758 14.215 1.4257 0.4498 0.6223 4994TIP3 H280088 8.127 6.651 14.187 0.2811 1.8584 -0.7181 4995TIP3 OH280089 3.397 10.112 2.385 -0.2844 0.7364 -0.1280 4995TIP3 H180090 3.456 10.171 2.340 -1.9799 1.3841 -1.6276 4995TIP3 H280091 3.414 10.127 2.478 2.8267 -0.1467 -0.4519 4996TIP3 OH280092 3.879 0.980 10.928 0.1144 -0.1089 1.1296 4996TIP3 H180093 3.951 1.012 10.982 -0.2415 0.7467 1.1123 4996TIP3 H280094 3.906 0.892 10.901 1.4287 0.4451 0.5910 4997TIP3 OH280095 6.522 8.225 2.959 -0.4091 0.0266 -0.1069 4997TIP3 H180096 6.558 8.313 2.967 -2.6369 1.0150 -0.2035 4997TIP3 H280097 6.444 8.225 3.015 -1.3066 -1.3925 -1.2492 4998TIP3 OH280098 0.588 7.974 6.117 0.6582 0.7885 -0.3825 4998TIP3 H180099 0.661 7.935 6.069 -1.0241 -1.1149 -1.5579 4998TIP3 H280100 0.630 8.034 6.180 3.1158 0.8467 -1.9385 4999TIP3 OH280101 3.804 3.975 0.082 -0.3052 0.1511 -0.2927 4999TIP3 H180102 3.766 3.903 0.031 1.2395 -1.7396 1.0905 4999TIP3 H280103 3.729 4.031 0.104 -1.3389 -0.1762 -2.6355 5000TIP3 OH280104 10.760 9.940 9.882 0.4533 -0.1272 0.7080 5000TIP3 H180105 10.726 9.932 9.793 -0.0757 -0.9860 0.9797 5000TIP3 H280106 10.709 10.011 9.921 2.4670 2.1024 -0.4654 5001TIP3 OH280107 2.203 11.911 1.517 0.3990 0.0354 0.0617 5001TIP3 H180108 2.140 11.949 1.578 -1.0338 -1.4296 -0.4289 5001TIP3 H280109 2.280 11.891 1.571 -0.6548 -0.7844 1.3068 5002TIP3 OH280110 6.959 10.459 2.209 0.0769 0.3052 -0.0089 5002TIP3 H180111 7.015 10.460 2.287 0.5674 -2.2057 -0.2635 5002TIP3 H280112 6.890 10.397 2.230 -0.2392 0.1971 -1.2931 5003TIP3 OH280113 4.312 1.531 1.091 0.2723 -0.4096 0.0785 5003TIP3 H180114 4.310 1.446 1.135 -0.3885 -0.2614 0.3323 5003TIP3 H280115 4.221 1.558 1.085 0.4825 0.3163 0.0527 5004TIP3 OH280116 9.358 2.701 4.132 -0.1704 0.0730 -0.1769 5004TIP3 H180117 9.406 2.618 4.139 -1.2517 -0.6211 -0.7393 5004TIP3 H280118 9.296 2.687 4.061 -1.7592 0.6581 1.0475 5005TIP3 OH280119 12.125 2.814 4.139 0.3905 -0.4694 -0.3453 5005TIP3 H180120 12.038 2.777 4.124 0.3068 -0.4929 0.1699 5005TIP3 H280121 12.185 2.755 4.094 0.2302 -1.0660 0.2058 5006TIP3 OH280122 10.643 8.110 12.734 0.7126 0.8179 -0.0995 5006TIP3 H180123 10.637 8.029 12.785 1.1544 1.3972 0.8869 5006TIP3 H280124 10.731 8.109 12.698 -0.2281 -0.6178 -2.6699 5007TIP3 OH280125 0.130 2.091 12.255 -0.3991 0.3127 -0.0443 5007TIP3 H180126 0.036 2.075 12.269 -0.2410 -0.8063 -0.1368 5007TIP3 H280127 0.146 2.061 12.166 -0.0192 0.8431 -0.1551 5008TIP3 OH280128 2.072 8.284 13.742 -0.0990 0.0041 0.4153 5008TIP3 H180129 2.031 8.363 13.707 -1.4604 -1.0588 -0.4665 5008TIP3 H280130 2.151 8.272 13.689 0.0388 0.6753 0.4639 5009TIP3 OH280131 0.156 9.021 11.313 -0.4946 -0.1412 -0.3489 5009TIP3 H180132 0.181 9.109 11.338 -0.4706 -0.1669 -0.2812 5009TIP3 H280133 0.131 8.978 11.395 2.9299 -1.3321 0.2460 5010TIP3 OH280134 2.224 11.002 11.509 -0.1259 -0.0143 0.1176 5010TIP3 H180135 2.261 10.921 11.475 -0.9594 -0.3255 -0.0675 5010TIP3 H280136 2.163 11.031 11.442 -1.2403 -0.2521 1.0028 5011TIP3 OH280137 11.329 6.575 1.775 0.0190 0.4484 -0.0005 5011TIP3 H180138 11.249 6.533 1.807 -0.4796 -1.8989 -3.7703 5011TIP3 H280139 11.400 6.522 1.812 -0.4092 -0.4409 -0.4160 5012TIP3 OH280140 0.483 5.561 4.427 0.3302 -0.3894 0.6376 5012TIP3 H180141 0.391 5.544 4.443 0.5212 -1.2071 0.9570 5012TIP3 H280142 0.502 5.516 4.345 0.5134 -0.4767 0.7268 5013TIP3 OH280143 9.379 1.310 12.076 0.3720 0.3491 -0.0805 5013TIP3 H180144 9.318 1.362 12.024 1.5496 0.7138 -1.1674 5013TIP3 H280145 9.466 1.339 12.046 1.0709 -1.3641 0.1880 5014TIP3 OH280146 10.063 1.264 1.700 -0.2522 0.0748 -0.4354 5014TIP3 H180147 10.039 1.202 1.769 -0.3830 -1.1722 -1.5598 5014TIP3 H280148 9.990 1.260 1.638 1.4066 -1.5563 -2.4235 5015TIP3 OH280149 2.354 5.289 1.323 0.3664 0.6562 0.6725 5015TIP3 H180150 2.277 5.239 1.348 2.0998 -1.4833 2.0197 5015TIP3 H280151 2.381 5.334 1.403 1.0542 0.6231 0.4662 5016TIP3 OH280152 0.876 1.368 4.900 -0.5084 0.4638 0.4401 5016TIP3 H180153 0.808 1.302 4.891 -0.1411 0.1357 -0.0022 5016TIP3 H280154 0.957 1.318 4.907 -0.4989 0.7190 3.6128 5017TIP3 OH280155 4.196 0.255 13.188 -0.2294 0.3489 0.3093 5017TIP3 H180156 4.222 0.280 13.099 2.5498 -2.9067 -0.0244 5017TIP3 H280157 4.101 0.252 13.186 -0.2531 0.5488 -2.5198 5018TIP3 OH280158 7.892 4.382 11.503 0.3659 -0.0564 0.1337 5018TIP3 H180159 7.904 4.303 11.556 0.7446 -0.7746 -1.0014 5018TIP3 H280160 7.797 4.394 11.500 0.3089 -0.4072 0.3868 5019TIP3 OH280161 9.683 5.344 13.825 -0.4642 0.5554 0.0597 5019TIP3 H180162 9.777 5.353 13.805 -0.1329 -0.3645 1.1554 5019TIP3 H280163 9.648 5.292 13.753 -0.2318 1.2145 -0.5532 5020TIP3 OH280164 2.331 8.530 10.385 0.0845 0.0006 -0.1313 5020TIP3 H180165 2.389 8.564 10.452 0.1536 0.5490 -0.4648 5020TIP3 H280166 2.389 8.504 10.314 -0.1001 1.0368 -0.6794 5021TIP3 OH280167 6.526 7.446 10.447 0.0106 -0.4271 0.0355 5021TIP3 H180168 6.516 7.358 10.484 -0.6205 -0.5944 -0.5161 5021TIP3 H280169 6.555 7.500 10.521 -0.2112 -0.9696 0.5258 5022TIP3 OH280170 3.870 5.439 12.901 -0.3490 0.2902 -0.0848 5022TIP3 H180171 3.886 5.528 12.930 -1.4895 0.4594 0.0828 5022TIP3 H280172 3.909 5.384 12.969 2.1861 0.6029 -1.2048 5023TIP3 OH280173 2.371 3.894 12.424 0.1257 -0.0899 0.1066 5023TIP3 H180174 2.321 3.974 12.408 -1.3887 -0.9862 0.2642 5023TIP3 H280175 2.342 3.833 12.357 1.7173 -0.3561 -0.3953 5024TIP3 OH280176 10.732 0.680 4.684 0.5254 0.1152 0.0469 5024TIP3 H180177 10.649 0.702 4.726 0.3860 0.0102 -0.1705 5024TIP3 H280178 10.795 0.741 4.722 0.1324 0.9573 -0.6071 5025TIP3 OH280179 5.999 3.581 8.997 0.5046 -0.3985 -0.0280 5025TIP3 H180180 5.957 3.552 8.916 1.2455 -0.3713 -0.4324 5025TIP3 H280181 6.038 3.501 9.033 -2.4802 -1.1003 1.9982 5026TIP3 OH280182 7.430 11.595 1.664 -0.2767 -0.1312 0.1663 5026TIP3 H180183 7.483 11.646 1.603 -0.6298 0.5898 0.4482 5026TIP3 H280184 7.415 11.512 1.619 1.1141 -0.3697 0.1013 5027TIP3 OH280185 8.354 4.588 13.753 -0.2103 -0.0029 -0.4858 5027TIP3 H180186 8.375 4.559 13.664 1.2214 -2.1662 0.4813 5027TIP3 H280187 8.282 4.532 13.780 0.1117 -0.1411 0.1077 5028TIP3 OH280188 9.614 4.558 9.605 0.3597 0.2301 0.4129 5028TIP3 H180189 9.698 4.561 9.650 0.2867 -0.1469 0.5791 5028TIP3 H280190 9.560 4.622 9.652 0.6569 0.7282 0.0862 5029TIP3 OH280191 7.015 0.366 0.582 -0.0573 -0.3357 0.2312 5029TIP3 H180192 7.057 0.441 0.538 -1.3660 0.7446 0.7752 5029TIP3 H280193 7.020 0.295 0.517 -0.1154 0.6394 -0.8867 5030TIP3 OH280194 11.728 10.244 10.630 0.2738 -0.2455 0.1792 5030TIP3 H180195 11.667 10.171 10.638 2.1140 -2.1465 -1.6618 5030TIP3 H280196 11.809 10.212 10.671 0.7096 1.3544 0.6327 5031TIP3 OH280197 9.530 5.686 13.246 0.1161 -0.0142 0.0271 5031TIP3 H180198 9.450 5.664 13.198 0.6088 -1.1018 -0.3460 5031TIP3 H280199 9.504 5.685 13.338 -0.4200 0.1997 -0.1187 5032TIP3 OH280200 7.203 11.035 13.436 0.5772 -0.0598 -0.8809 5032TIP3 H180201 7.181 10.960 13.381 -1.0403 -1.1239 1.0811 5032TIP3 H280202 7.272 11.081 13.387 -1.2312 -0.4689 -4.1049 5033TIP3 OH280203 6.489 4.229 9.976 -0.1239 0.2921 -0.0319 5033TIP3 H180204 6.562 4.252 10.034 0.2397 2.2378 -1.1636 5033TIP3 H280205 6.528 4.167 9.913 -0.3075 -1.1556 1.2256 5034TIP3 OH280206 0.534 1.916 12.498 -0.0568 0.6248 0.1811 5034TIP3 H180207 0.554 1.955 12.583 2.4263 -1.4293 0.6607 5034TIP3 H280208 0.543 1.822 12.512 -1.3256 0.1260 -1.9778 5035TIP3 OH280209 6.405 5.688 12.453 0.2636 -0.2188 0.7287 5035TIP3 H180210 6.395 5.756 12.519 -1.8337 0.0595 0.2269 5035TIP3 H280211 6.499 5.673 12.446 0.9409 3.5053 0.0088 5036TIP3 OH280212 0.768 2.947 13.503 -0.1099 -0.4021 0.1668 5036TIP3 H180213 0.681 2.931 13.469 -0.0208 -1.3195 0.3596 5036TIP3 H280214 0.754 2.996 13.584 -0.3105 2.2997 -1.3581 5037TIP3 OH280215 8.248 1.023 1.403 0.0265 0.0053 -1.0461 5037TIP3 H180216 8.193 0.953 1.438 -2.3714 1.6304 -1.3256 5037TIP3 H280217 8.230 1.099 1.459 0.9442 0.9834 -2.0149 5038TIP3 OH280218 9.058 9.267 3.772 -0.2654 0.1633 0.0166 5038TIP3 H180219 8.981 9.249 3.719 -0.4208 0.3657 0.1706 5038TIP3 H280220 9.114 9.191 3.761 0.0925 0.5720 -1.1330 5039TIP3 OH280221 2.094 9.101 9.408 0.1336 -0.5276 0.2171 5039TIP3 H180222 2.144 9.088 9.489 -1.6328 1.7157 1.8159 5039TIP3 H280223 2.102 9.194 9.390 -0.4922 -0.7887 -1.5559 5040TIP3 OH280224 10.921 1.834 11.432 0.0853 0.0496 0.0837 5040TIP3 H180225 11.008 1.826 11.472 -0.2353 1.7542 1.2292 5040TIP3 H280226 10.903 1.928 11.433 -1.7668 -0.2669 -0.1579 5041TIP3 OH280227 9.913 9.383 3.612 0.4093 -0.1223 -0.3635 5041TIP3 H180228 9.967 9.320 3.565 -0.6129 -0.4663 -1.0893 5041TIP3 H280229 9.855 9.420 3.546 -1.1008 -0.6696 0.6081 5042TIP3 OH280230 3.199 8.074 5.337 -0.2149 0.1645 0.3245 5042TIP3 H180231 3.254 8.145 5.303 2.1531 -1.0306 1.3955 5042TIP3 H280232 3.117 8.117 5.360 0.3181 2.1201 -1.1247 5043TIP3 OH280233 11.062 4.501 10.530 -0.0391 -0.0588 0.1764 5043TIP3 H180234 11.137 4.443 10.515 0.3561 0.4808 0.0476 5043TIP3 H280235 11.048 4.544 10.446 2.0448 2.8124 1.1519 5044TIP3 OH280236 7.536 7.803 9.515 0.1574 -0.0656 -0.1905 5044TIP3 H180237 7.499 7.891 9.514 -1.3757 -0.6793 -0.6694 5044TIP3 H280238 7.563 7.788 9.424 -2.4078 -1.1492 -0.8888 5045TIP3 OH280239 8.321 7.600 3.228 0.3431 0.1006 -0.2292 5045TIP3 H180240 8.386 7.552 3.176 1.3011 1.2661 -0.1812 5045TIP3 H280241 8.269 7.647 3.163 -0.6788 -1.0818 -0.2833 5046TIP3 OH280242 3.262 10.117 2.084 -0.9822 -0.0490 -0.0941 5046TIP3 H180243 3.282 10.201 2.042 1.2817 0.4873 1.8060 5046TIP3 H280244 3.175 10.129 2.121 -1.0535 1.1615 -0.5984 5047TIP3 OH280245 11.047 9.078 2.078 -0.1573 -0.1617 0.3322 5047TIP3 H180246 11.057 9.132 2.000 0.8591 -0.2549 0.3772 5047TIP3 H280247 11.136 9.048 2.098 -0.4795 -0.5840 1.2070 5048TIP3 OH280248 10.458 0.625 13.481 -0.1044 0.5761 0.2409 5048TIP3 H180249 10.418 0.598 13.398 1.1075 -1.8752 0.3777 5048TIP3 H280250 10.533 0.567 13.492 0.8665 2.0896 2.1692 5049TIP3 OH280251 8.963 10.030 13.278 -0.2040 -0.2664 0.1501 5049TIP3 H180252 9.025 9.957 13.273 1.0292 0.8048 -1.1649 5049TIP3 H280253 8.958 10.051 13.371 2.2005 0.2341 0.2323 5050TIP3 OH280254 2.436 2.916 12.498 0.1203 0.3675 -0.3794 5050TIP3 H180255 2.474 2.985 12.443 -0.1806 1.9105 1.2361 5050TIP3 H280256 2.440 2.952 12.587 -0.0799 -1.7233 0.5282 5051TIP3 OH280257 5.761 3.055 4.120 0.1739 0.2124 -0.0333 5051TIP3 H180258 5.826 3.121 4.096 0.4208 0.5369 1.4140 5051TIP3 H280259 5.708 3.043 4.041 1.9379 -0.0208 -1.2358 5052TIP3 OH280260 9.377 6.364 10.045 0.3218 -0.2192 -0.2991 5052TIP3 H180261 9.419 6.448 10.062 2.4026 -1.0802 -0.9157 5052TIP3 H280262 9.432 6.322 9.979 1.3335 -3.4715 2.3646 5053TIP3 OH280263 9.074 11.792 12.738 -0.4696 -0.2829 -0.2483 5053TIP3 H180264 9.003 11.851 12.716 0.1226 0.2841 -0.6743 5053TIP3 H280265 9.139 11.804 12.669 -0.4629 -1.6594 -0.5070 5054TIP3 OH280266 0.265 0.689 11.878 -0.3151 0.5022 -0.0801 5054TIP3 H180267 0.205 0.649 11.941 -1.7950 0.8371 -1.2239 5054TIP3 H280268 0.275 0.780 11.908 -1.0128 0.6611 -0.3254 5055TIP3 OH280269 6.951 7.843 10.306 -0.5570 0.2177 -0.3037 5055TIP3 H180270 6.947 7.783 10.381 0.5780 1.3658 0.7249 5055TIP3 H280271 6.891 7.914 10.328 -1.8309 -0.4455 -1.4805 5056TIP3 OH280272 0.006 2.419 9.848 -0.0094 -0.0518 0.0592 5056TIP3 H180273 12.191 2.437 9.902 1.1859 0.9732 1.4874 5056TIP3 H280274 0.062 2.496 9.859 0.5476 -0.0688 -2.2096 5057TIP3 OH280275 11.197 7.091 13.447 -0.7462 0.0767 0.9150 5057TIP3 H180276 11.211 7.100 13.541 -0.6300 -1.1476 1.0424 5057TIP3 H280277 11.108 7.123 13.433 -0.3175 1.4412 1.2271 5058TIP3 OH280278 6.565 0.305 0.821 -1.2902 0.1435 -0.3693 5058TIP3 H180279 6.594 0.394 0.841 -1.4633 -0.0708 0.9442 5058TIP3 H280280 6.643 0.261 0.788 -0.3508 -0.0797 1.9696 5059TIP3 OH280281 7.597 5.634 9.980 0.4358 -0.2619 -0.3761 5059TIP3 H180282 7.541 5.669 9.912 -0.2863 0.7805 0.7129 5059TIP3 H280283 7.679 5.684 9.972 -1.1174 3.0792 2.1751 5060TIP3 OH280284 11.761 6.526 5.244 0.1746 -0.3203 -0.1986 5060TIP3 H180285 11.668 6.510 5.228 -0.0616 0.9996 -0.2546 5060TIP3 H280286 11.801 6.525 5.157 -0.0130 0.4005 -0.2972 5061TIP3 OH280287 6.677 10.857 5.705 -0.1124 0.0832 -0.6399 5061TIP3 H180288 6.642 10.909 5.633 -1.7705 -0.8448 -0.5336 5061TIP3 H280289 6.627 10.776 5.704 -1.0947 0.5298 2.3170 5062TIP3 OH280290 6.107 6.585 0.660 -0.3015 0.6259 -0.3506 5062TIP3 H180291 6.033 6.646 0.656 -0.0902 0.9759 0.6844 5062TIP3 H280292 6.118 6.567 0.754 1.0210 0.7133 -0.4633 5063TIP3 OH280293 1.304 11.343 0.162 -0.1934 -0.1971 0.4641 5063TIP3 H180294 1.217 11.340 0.124 -0.3345 -2.1028 0.8698 5063TIP3 H280295 1.329 11.252 0.174 2.4453 0.2350 -0.9380 5064TIP3 OH280296 4.431 4.335 0.929 0.5931 -0.0650 0.1651 5064TIP3 H180297 4.487 4.353 1.005 -1.3968 -0.7121 1.8959 5064TIP3 H280298 4.373 4.411 0.923 1.0253 0.1902 -1.0320 5065TIP3 OH280299 6.428 12.168 1.741 0.5259 0.3049 -0.0061 5065TIP3 H180300 6.504 12.133 1.789 -0.1954 0.3866 1.2495 5065TIP3 H280301 6.437 12.132 1.653 2.5053 1.0456 -0.1530 5066TIP3 OH280302 3.344 0.560 2.907 0.9082 0.4120 -0.3289 5066TIP3 H180303 3.307 0.641 2.942 2.3812 0.7924 0.4282 5066TIP3 H280304 3.326 0.494 2.974 -0.2623 0.0847 -0.9307 5067TIP3 OH280305 8.346 0.791 0.867 -0.2168 0.5432 0.2204 5067TIP3 H180306 8.333 0.835 0.783 1.4952 -2.3909 -1.7870 5067TIP3 H280307 8.311 0.703 0.853 0.6922 -0.2294 2.3958 5068TIP3 OH280308 5.710 1.316 11.871 -0.2414 -0.2216 0.0649 5068TIP3 H180309 5.675 1.228 11.857 1.6652 -1.2592 1.4267 5068TIP3 H280310 5.797 1.314 11.833 -0.0213 0.9549 0.4636 5069TIP3 OH280311 9.396 9.644 12.185 -0.4304 0.4053 -0.1755 5069TIP3 H180312 9.416 9.590 12.109 -0.4166 -1.2165 0.9367 5069TIP3 H280313 9.397 9.734 12.151 4.3638 0.2540 -1.2136 5070TIP3 OH280314 7.180 5.592 6.891 -0.5428 0.4454 -0.8441 5070TIP3 H180315 7.143 5.596 6.803 -0.6258 -3.2293 -1.1238 5070TIP3 H280316 7.104 5.577 6.948 -0.3233 1.3475 -0.2838 5071TIP3 OH280317 10.092 9.302 13.675 -0.3633 -0.4963 0.1240 5071TIP3 H180318 10.007 9.283 13.635 -0.7512 1.5198 -0.1229 5071TIP3 H280319 10.072 9.311 13.768 -0.2204 -1.0583 0.2102 5072TIP3 OH280320 3.651 7.439 5.213 0.0807 -0.0314 0.0398 5072TIP3 H180321 3.663 7.517 5.159 1.0556 -1.5311 -2.0147 5072TIP3 H280322 3.558 7.420 5.207 -0.2702 1.2005 0.9801 5073TIP3 OH280323 11.782 6.014 0.385 -0.1133 -0.0152 -0.2591 5073TIP3 H180324 11.729 5.998 0.463 -0.3479 -0.8885 -0.5849 5073TIP3 H280325 11.830 6.094 0.405 -0.8762 0.2917 0.4028 5074TIP3 OH280326 3.590 1.586 2.162 -0.0040 -0.4070 -0.1923 5074TIP3 H180327 3.589 1.546 2.249 0.6543 -0.3480 -0.1564 5074TIP3 H280328 3.621 1.517 2.104 -0.3629 -0.4204 -0.3755 5075TIP3 OH280329 2.325 3.951 13.231 0.4091 0.6031 -0.4154 5075TIP3 H180330 2.351 4.000 13.309 1.1882 1.2573 -1.0661 5075TIP3 H280331 2.342 4.011 13.159 -0.9068 0.2474 -1.0480 5076TIP3 OH280332 3.831 1.270 11.155 0.7554 -0.2468 -0.1233 5076TIP3 H180333 3.806 1.185 11.191 -2.8022 1.4123 1.8816 5076TIP3 H280334 3.777 1.279 11.076 1.1257 0.1591 -0.3333 5077TIP3 OH280335 2.782 6.336 7.238 -0.0485 0.9036 0.4648 5077TIP3 H180336 2.862 6.342 7.289 -0.9323 -0.4306 2.1012 5077TIP3 H280337 2.797 6.262 7.179 0.5178 1.6936 -0.4101 5078TIP3 OH280338 1.141 10.678 11.158 -0.1246 -0.2228 -0.5448 5078TIP3 H180339 1.134 10.589 11.124 0.4016 -0.7320 0.6383 5078TIP3 H280340 1.223 10.711 11.122 -0.4657 -0.0988 -1.2232 5079TIP3 OH280341 5.727 11.469 12.512 0.7071 -0.5047 0.3475 5079TIP3 H180342 5.712 11.388 12.561 -2.5234 0.2828 0.8443 5079TIP3 H280343 5.763 11.530 12.576 0.3566 -0.6772 0.7084 5080TIP3 OH280344 6.416 8.538 11.979 -0.4043 -0.3718 -0.3080 5080TIP3 H180345 6.321 8.531 11.981 -0.5031 0.7419 -0.5603 5080TIP3 H280346 6.440 8.572 12.065 -0.2536 -0.4620 -0.3136 5081TIP3 OH280347 7.121 10.792 0.875 0.0023 -0.0987 0.0539 5081TIP3 H180348 7.136 10.698 0.884 -1.7806 -0.3468 0.7590 5081TIP3 H280349 7.206 10.831 0.894 0.9298 -1.5778 -0.8520 5082TIP3 OH280350 9.065 1.032 9.379 -0.0747 -0.1148 -0.0758 5082TIP3 H180351 9.097 0.943 9.366 -2.9164 -1.3570 0.6603 5082TIP3 H280352 9.115 1.085 9.317 1.8616 -2.1489 -0.3686 5083TIP3 OH280353 2.966 3.560 4.822 -1.0677 0.1859 0.3166 5083TIP3 H180354 2.953 3.543 4.915 1.1485 0.5244 0.7279 5083TIP3 H280355 3.056 3.591 4.815 -1.0640 -0.1607 -1.9965 5084TIP3 OH280356 10.602 8.099 12.077 -0.1056 0.6689 0.0342 5084TIP3 H180357 10.625 8.035 12.010 -0.1778 -0.3794 0.9748 5084TIP3 H280358 10.681 8.106 12.131 -1.5106 -2.4719 2.9039 5085TIP3 OH280359 6.297 9.967 11.119 -0.5552 -0.0404 0.2580 5085TIP3 H180360 6.358 9.894 11.108 -3.0194 -2.0101 -1.3993 5085TIP3 H280361 6.231 9.933 11.181 -2.0354 0.5187 -0.9536 5086TIP3 OH280362 10.544 6.888 10.334 0.0853 -0.4048 0.1725 5086TIP3 H180363 10.564 6.797 10.355 -0.4296 -0.3279 1.0758 5086TIP3 H280364 10.452 6.887 10.308 0.2244 -0.2215 -0.3397 5087TIP3 OH280365 11.958 1.905 12.981 -0.1509 -0.0156 0.2917 5087TIP3 H180366 12.017 1.837 12.949 0.3144 0.8585 -0.7973 5087TIP3 H280367 11.924 1.871 13.063 0.7852 -1.1524 0.2368 5088TIP3 OH280368 6.147 8.155 12.775 -0.5740 0.1870 -0.3223 5088TIP3 H180369 6.095 8.218 12.725 -0.8335 -0.2916 -0.6616 5088TIP3 H280370 6.125 8.070 12.737 1.9949 0.1225 -1.9179 5089TIP3 OH280371 8.046 10.966 1.321 0.1404 -0.0325 -0.3079 5089TIP3 H180372 7.958 10.965 1.281 -0.7487 0.9387 1.4956 5089TIP3 H280373 8.105 10.978 1.247 -1.4009 1.4132 -1.4041 5090TIP3 OH280374 4.979 9.627 3.249 -0.4830 0.0635 0.1033 5090TIP3 H180375 4.972 9.681 3.328 -0.4025 0.2391 -0.0090 5090TIP3 H280376 4.959 9.687 3.177 -1.1646 -0.2366 0.0312 5091TIP3 OH280377 8.667 1.023 13.168 -0.3827 0.3984 -0.2268 5091TIP3 H180378 8.571 1.026 13.173 -0.4319 0.6915 -1.1902 5091TIP3 H280379 8.686 1.014 13.075 0.5130 -0.8936 0.0467 5092TIP3 OH280380 8.653 3.815 12.657 0.2379 -1.5977 -0.4289 5092TIP3 H180381 8.721 3.880 12.674 -1.2112 0.5084 -2.1429 5092TIP3 H280382 8.623 3.789 12.744 0.5437 0.4548 0.3475 5093TIP3 OH280383 3.343 1.841 4.179 -0.0891 0.7088 -0.3044 5093TIP3 H180384 3.280 1.851 4.251 -0.0823 0.6706 -0.2928 5093TIP3 H280385 3.296 1.875 4.102 -1.0682 -1.5335 -0.7916 5094TIP3 OH280386 7.133 11.338 3.120 0.2934 0.4767 0.0741 5094TIP3 H180387 7.090 11.260 3.156 2.9075 -2.4456 -2.5430 5094TIP3 H280388 7.085 11.358 3.040 0.1514 1.0815 0.3015 5095TIP3 OH280389 6.016 3.646 0.433 0.5825 -0.1773 -0.0990 5095TIP3 H180390 5.923 3.657 0.415 0.2985 -0.9960 0.8161 5095TIP3 H280391 6.038 3.562 0.394 0.7301 -0.4006 0.4602 5096TIP3 OH280392 7.269 2.811 14.200 -0.5925 0.3664 0.0485 5096TIP3 H180393 7.202 2.836 0.030 0.1680 -0.8116 1.3904 5096TIP3 H280394 7.341 2.873 14.216 -0.4062 0.0778 0.3426 5097TIP3 OH280395 4.222 0.551 3.775 0.2386 0.1481 -0.3156 5097TIP3 H180396 4.203 0.463 3.740 1.8790 -0.5832 0.5265 5097TIP3 H280397 4.143 0.575 3.824 -0.6439 -0.3796 -1.4089 5098TIP3 OH280398 3.536 3.350 2.137 -0.0041 0.0825 0.4960 5098TIP3 H180399 3.495 3.349 2.223 1.3649 -0.8089 1.1761 5098TIP3 H280400 3.573 3.262 2.127 -1.0902 -0.2188 -1.4969 5099TIP3 OH280401 2.714 1.359 11.762 -0.6222 -0.3639 -0.2447 5099TIP3 H180402 2.627 1.341 11.797 -0.7503 1.1263 0.2295 5099TIP3 H280403 2.733 1.449 11.788 1.7213 -1.1464 1.0378 5100TIP3 OH280404 5.049 8.030 4.294 -0.0935 -0.0433 -0.1080 5100TIP3 H180405 5.054 8.123 4.316 -0.8203 0.3492 -1.5092 5100TIP3 H280406 5.139 8.008 4.268 -0.3301 0.8204 -1.7846 5101TIP3 OH280407 1.079 0.546 0.799 0.4269 -0.1427 0.1740 5101TIP3 H180408 1.123 0.468 0.767 -0.9214 0.5120 -3.8287 5101TIP3 H280409 0.998 0.514 0.838 0.1016 -0.8244 -1.0185 5102TIP3 OH280410 1.199 11.198 1.828 0.0456 0.0171 0.4265 5102TIP3 H180411 1.241 11.261 1.886 1.3992 0.7077 -1.2034 5102TIP3 H280412 1.140 11.250 1.774 0.1042 -0.3153 0.0315 5103TIP3 OH280413 3.803 6.469 3.123 0.1426 -0.3300 0.1336 5103TIP3 H180414 3.734 6.414 3.160 -0.5795 0.5230 0.0848 5103TIP3 H280415 3.803 6.548 3.177 0.4512 0.0665 -0.4342 5104TIP3 OH280416 6.551 11.483 0.529 -0.5532 0.1564 -0.3751 5104TIP3 H180417 6.607 11.423 0.479 0.1918 0.1951 0.4018 5104TIP3 H280418 6.501 11.530 0.462 -1.1041 -1.2663 -1.0037 5105TIP3 OH280419 4.210 6.832 10.305 0.4791 0.3844 -0.3462 5105TIP3 H180420 4.211 6.884 10.224 0.6026 0.5845 -0.2177 5105TIP3 H280421 4.171 6.890 10.370 0.2557 0.1743 -0.2951 5106TIP3 OH280422 6.320 5.550 10.333 0.5916 -0.7724 0.6076 5106TIP3 H180423 6.326 5.507 10.248 0.1934 -1.2050 0.7961 5106TIP3 H280424 6.357 5.487 10.395 0.6877 -0.5443 0.7835 5107TIP3 OH280425 8.081 6.078 12.640 0.2624 -0.4719 0.0981 5107TIP3 H180426 8.091 5.985 12.618 0.1971 -0.5453 0.3788 5107TIP3 H280427 8.149 6.094 12.705 -0.5242 -0.6246 0.9696 5108TIP3 OH280428 7.904 11.403 11.717 -0.4582 0.5692 0.3687 5108TIP3 H180429 7.820 11.449 11.726 -0.4554 0.5421 0.5407 5108TIP3 H280430 7.944 11.440 11.639 -0.1954 1.2634 0.8286 5109TIP3 OH280431 8.353 1.907 12.798 -0.9812 -0.1535 -0.0044 5109TIP3 H180432 8.410 1.884 12.871 -2.0837 -2.0217 0.3573 5109TIP3 H280433 8.287 1.965 12.836 -2.1164 -1.8746 0.8057 5110TIP3 OH280434 1.933 12.104 3.394 0.2032 -0.4327 -0.4503 5110TIP3 H180435 1.843 12.071 3.384 -0.2889 0.9768 -0.9920 5110TIP3 H280436 1.938 12.132 3.485 -1.0201 2.3476 -1.1063 5111TIP3 OH280437 8.388 1.238 5.232 0.2757 -0.0297 -0.3578 5111TIP3 H180438 8.335 1.298 5.284 0.8879 0.7549 -0.6138 5111TIP3 H280439 8.474 1.280 5.228 0.8352 -1.1235 -0.2076 5112TIP3 OH280440 4.292 8.343 13.057 0.3360 0.2032 0.2397 5112TIP3 H180441 4.249 8.371 13.138 1.1893 -1.4528 1.3286 5112TIP3 H280442 4.335 8.261 13.080 1.1531 0.0154 -1.7444 5113TIP3 OH280443 11.901 9.707 13.750 -0.2904 -0.2768 0.4979 5113TIP3 H180444 11.994 9.688 13.739 0.0307 1.0606 0.7481 5113TIP3 H280445 11.885 9.782 13.692 -1.7369 -1.8601 -1.2742 5114TIP3 OH280446 7.339 11.680 2.386 -0.0221 -0.0424 0.0037 5114TIP3 H180447 7.395 11.614 2.346 2.0940 2.4881 -1.5914 5114TIP3 H280448 7.400 11.743 2.425 -1.7959 2.0584 -0.4085 5115TIP3 OH280449 3.631 7.206 10.856 -0.5331 -0.1001 -0.0372 5115TIP3 H180450 3.712 7.256 10.854 -0.6405 0.1405 0.8621 5115TIP3 H280451 3.629 7.159 10.773 2.0497 -2.5016 1.1059 5116TIP3 OH280452 4.184 11.390 11.676 -0.3841 -0.2085 -0.5208 5116TIP3 H180453 4.262 11.391 11.620 0.2820 2.2915 0.3394 5116TIP3 H280454 4.171 11.297 11.697 2.1012 -0.7288 -1.0145 5117TIP3 OH280455 3.993 2.842 5.213 -0.1843 0.1681 0.3639 5117TIP3 H180456 3.973 2.749 5.212 -1.6593 0.4507 -1.3991 5117TIP3 H280457 3.913 2.884 5.245 -1.4151 1.1018 -3.4985 5118TIP3 OH280458 12.209 7.204 8.726 -0.1004 0.2189 -0.5612 5118TIP3 H180459 12.171 7.280 8.768 0.2194 0.0102 0.1155 5118TIP3 H280460 0.038 7.229 8.707 -0.2682 0.3492 -1.2354 5119TIP3 OH280461 11.860 4.356 4.403 -0.2785 -0.2872 -0.1788 5119TIP3 H180462 11.806 4.324 4.330 -0.2107 0.1342 -0.4111 5119TIP3 H280463 11.906 4.432 4.369 1.4601 -1.3799 -0.3799 5120TIP3 OH280464 2.774 10.029 3.354 0.1332 0.8192 0.0362 5120TIP3 H180465 2.686 10.051 3.384 0.5254 0.2459 1.7380 5120TIP3 H280466 2.830 10.044 3.431 1.2512 -0.4540 -0.4794 5121TIP3 OH280467 2.637 0.143 10.277 -0.8438 0.4005 0.0859 5121TIP3 H180468 2.563 0.202 10.293 0.1986 2.0159 -0.8421 5121TIP3 H280469 2.703 0.198 10.236 0.6103 -1.1864 0.2109 5122TIP3 OH280470 3.444 10.536 11.413 -0.6029 -0.4402 -0.2430 5122TIP3 H180471 3.414 10.625 11.432 0.0575 -0.3744 0.5662 5122TIP3 H280472 3.540 10.543 11.413 -0.5520 -1.1096 -0.3709 5123TIP3 OH280473 6.816 5.163 11.140 0.5572 -0.2049 -0.4852 5123TIP3 H180474 6.771 5.098 11.086 -0.8339 0.4164 -0.1343 5123TIP3 H280475 6.749 5.229 11.157 1.2639 0.1420 1.0985 5124TIP3 OH280476 9.309 4.552 2.747 0.3330 -0.1139 0.7881 5124TIP3 H180477 9.245 4.575 2.680 0.2680 -0.7267 0.6382 5124TIP3 H280478 9.287 4.609 2.821 -0.0630 0.0407 0.5564 5125TIP3 OH280479 12.045 4.896 0.964 -0.3723 0.4272 0.9666 5125TIP3 H180480 12.137 4.923 0.957 -0.2201 0.1673 1.8607 5125TIP3 H280481 12.030 4.844 0.886 0.7436 -0.9425 1.6144 5126TIP3 OH280482 9.414 5.073 11.550 0.4973 -0.8355 0.5578 5126TIP3 H180483 9.495 5.085 11.599 0.6589 0.5020 0.0119 5126TIP3 H280484 9.408 5.150 11.494 -2.8765 0.9071 2.9859 5127TIP3 OH280485 10.672 8.984 8.629 0.2772 0.3443 0.2133 5127TIP3 H180486 10.680 8.919 8.559 0.4408 0.5022 0.0839 5127TIP3 H280487 10.579 8.982 8.652 0.4702 -0.7064 0.9640 5128TIP3 OH280488 3.604 8.584 5.588 -0.6807 -1.0536 -0.4917 5128TIP3 H180489 3.667 8.529 5.542 -1.3693 -1.4109 -1.0361 5128TIP3 H280490 3.518 8.549 5.562 -1.2264 1.3420 -2.2757 5129TIP3 OH280491 8.169 8.610 2.205 0.5706 -0.0620 0.3053 5129TIP3 H180492 8.105 8.566 2.260 0.8052 -1.1732 -0.2846 5129TIP3 H280493 8.128 8.694 2.183 -0.0347 -0.1194 1.1560 5130TIP3 OH280494 2.004 4.526 13.869 0.4465 0.5348 -0.2675 5130TIP3 H180495 1.962 4.449 13.907 -0.1301 0.4417 -1.0505 5130TIP3 H280496 2.081 4.491 13.823 1.2679 0.6740 0.9614 5131TIP3 OH280497 1.319 6.325 11.347 0.4377 -0.5550 0.3132 5131TIP3 H180498 1.263 6.330 11.269 0.8843 0.1740 0.0283 5131TIP3 H280499 1.396 6.376 11.324 0.3555 0.0919 1.4151 5132TIP3 OH280500 11.655 3.662 1.039 0.0663 -0.4819 -0.7277 5132TIP3 H180501 11.703 3.640 1.119 -0.6427 -0.0527 -0.1771 5132TIP3 H280502 11.645 3.578 0.994 -0.9880 -1.0249 0.4502 5133TIP3 OH280503 4.567 4.628 3.199 -0.1556 -0.3283 0.0805 5133TIP3 H180504 4.517 4.665 3.127 0.0945 -0.1918 -0.0254 5133TIP3 H280505 4.543 4.680 3.275 -0.2684 -0.3427 0.0541 5134TIP3 OH280506 6.555 7.190 10.531 0.3535 0.2102 0.0535 5134TIP3 H180507 6.505 7.154 10.605 1.5977 2.1289 1.9666 5134TIP3 H280508 6.608 7.117 10.500 -0.2770 -0.6825 1.0062 5135TIP3 OH280509 9.972 11.227 4.144 -0.1864 -0.4659 0.0215 5135TIP3 H180510 10.017 11.149 4.176 -0.7076 -1.8858 -2.4234 5135TIP3 H280511 10.042 11.288 4.123 0.1938 0.2085 2.9139 5136TIP3 OH280512 10.489 8.275 1.675 0.7765 0.1435 0.3271 5136TIP3 H180513 10.432 8.256 1.750 -0.6026 -0.7599 -0.9026 5136TIP3 H280514 10.460 8.361 1.644 0.1865 -0.2452 -0.2023 5137TIP3 OH280515 3.564 11.513 9.137 0.2612 -0.0561 -0.0217 5137TIP3 H180516 3.639 11.507 9.196 -0.4519 -2.1267 0.7998 5137TIP3 H280517 3.501 11.568 9.183 0.1866 -0.6695 0.6349 5138TIP3 OH280518 1.252 7.201 3.145 0.2104 -0.1013 -0.3625 5138TIP3 H180519 1.313 7.129 3.160 0.0503 -0.4395 -1.2425 5138TIP3 H280520 1.252 7.250 3.227 1.2183 -0.4265 -0.1497 5139TIP3 OH280521 1.958 8.816 11.865 -0.5317 -0.3198 0.4421 5139TIP3 H180522 1.962 8.740 11.922 -1.8206 -0.1133 0.8294 5139TIP3 H280523 1.998 8.787 11.783 -0.9965 -1.4052 0.5925 5140TIP3 OH280524 11.483 8.962 12.050 0.2506 0.0407 -0.3050 5140TIP3 H180525 11.424 8.951 11.976 0.5298 0.0375 -0.5304 5140TIP3 H280526 11.436 9.019 12.111 0.6731 1.4437 -1.2280 5141TIP3 OH280527 4.328 9.499 1.358 0.3753 0.0273 -0.4346 5141TIP3 H180528 4.233 9.486 1.358 0.4306 -0.4614 0.3765 5141TIP3 H280529 4.340 9.588 1.391 0.1417 0.8088 -2.3392 5142TIP3 OH280530 0.374 11.233 13.423 -0.1949 0.5343 -0.8268 5142TIP3 H180531 0.402 11.285 13.499 -0.9456 -0.4468 0.1409 5142TIP3 H280532 0.440 11.164 13.416 -2.0489 -1.5988 1.2698 5143TIP3 OH280533 3.063 11.794 3.553 0.2615 0.1608 0.4193 5143TIP3 H180534 2.971 11.770 3.560 -0.1989 2.0239 1.2779 5143TIP3 H280535 3.065 11.863 3.487 1.0749 -0.0063 0.2557 5144TIP3 OH280536 11.614 0.546 10.926 -0.3349 -0.0847 0.2151 5144TIP3 H180537 11.631 0.508 11.011 -1.8696 -2.9813 -0.6389 5144TIP3 H280538 11.532 0.596 10.938 -0.6742 -0.6798 0.3974 5145TIP3 OH280539 0.791 8.384 2.193 0.1747 0.4382 -0.2039 5145TIP3 H180540 0.803 8.423 2.107 -1.8806 0.8535 -0.3405 5145TIP3 H280541 0.711 8.423 2.227 -0.1781 -1.2252 1.0433 5146TIP3 OH280542 2.231 3.615 0.529 0.2075 -0.5922 0.4925 5146TIP3 H180543 2.209 3.530 0.568 0.4750 0.2595 2.6061 5146TIP3 H280544 2.242 3.674 0.603 -0.1321 1.3646 -0.9283 5147TIP3 OH280545 2.905 4.144 12.324 0.0549 -0.4851 0.2269 5147TIP3 H180546 2.844 4.070 12.322 -0.4378 -0.0723 -0.6340 5147TIP3 H280547 2.916 4.168 12.232 0.2984 0.4319 0.4918 5148TIP3 OH280548 0.579 5.503 0.759 -0.5797 -0.0063 -0.2692 5148TIP3 H180549 0.644 5.552 0.810 -0.5495 -0.4454 0.1171 5148TIP3 H280550 0.584 5.414 0.793 -0.5479 -0.3084 -1.0552 5149TIP3 OH280551 2.026 6.773 0.306 0.0662 0.4399 -0.1884 5149TIP3 H180552 1.944 6.744 0.348 0.3673 -0.6058 -0.2853 5149TIP3 H280553 2.090 6.772 0.377 0.4744 -0.8951 -0.5452 5150TIP3 OH280554 3.117 10.982 10.621 -0.2142 0.1782 0.2557 5150TIP3 H180555 3.041 11.017 10.668 -2.7740 -4.5223 0.1407 5150TIP3 H280556 3.082 10.916 10.562 3.6400 0.8225 -3.2625 5151TIP3 OH280557 1.542 9.790 3.542 -0.0340 0.2274 1.3077 5151TIP3 H180558 1.578 9.707 3.509 -0.2946 -0.3776 2.5132 5151TIP3 H280559 1.614 9.828 3.592 -0.1771 0.3345 1.4310 5152TIP3 OH280560 8.711 6.928 12.696 -0.2618 -0.2339 -0.3587 5152TIP3 H180561 8.791 6.930 12.749 -0.9452 -1.2134 0.7763 5152TIP3 H280562 8.725 6.855 12.635 0.9332 1.5104 -2.2764 5153TIP3 OH280563 6.912 4.247 13.057 -0.2615 0.5290 0.0443 5153TIP3 H180564 6.868 4.314 13.006 -0.3768 0.3148 -0.1375 5153TIP3 H280565 6.875 4.164 13.026 0.5309 0.3215 -0.3718 5154TIP3 OH280566 5.250 6.604 0.129 -0.4091 -0.5685 -0.2671 5154TIP3 H180567 5.165 6.585 0.169 -1.6903 2.5908 -1.2138 5154TIP3 H280568 5.299 6.649 0.198 -1.3637 1.8357 -1.0485 5155TIP3 OH280569 2.520 6.510 13.061 0.3185 -0.2853 0.6570 5155TIP3 H180570 2.482 6.552 13.138 -0.5929 1.4666 -0.6629 5155TIP3 H280571 2.483 6.422 13.061 -1.9018 0.5918 0.7411 5156TIP3 OH280572 0.773 3.321 9.882 0.2082 -0.2534 -0.0390 5156TIP3 H180573 0.846 3.289 9.829 -0.5761 -0.6803 -0.8923 5156TIP3 H280574 0.781 3.416 9.878 0.0317 -0.2702 -1.1374 5157TIP3 OH280575 8.047 7.154 9.822 0.1389 0.1400 0.5786 5157TIP3 H180576 8.013 7.237 9.854 -0.2061 0.5331 -0.7623 5157TIP3 H280577 8.014 7.147 9.733 2.8150 0.1327 -0.5018 5158TIP3 OH280578 10.912 3.378 11.443 -0.1534 -0.3278 0.2550 5158TIP3 H180579 10.846 3.331 11.494 -0.3315 -0.2796 0.0713 5158TIP3 H280580 10.913 3.467 11.481 0.2730 -0.5090 0.6853 5159TIP3 OH280581 9.428 5.748 11.901 -0.6194 0.1070 0.3801 5159TIP3 H180582 9.481 5.689 11.847 0.9638 2.2075 -0.5003 5159TIP3 H280583 9.350 5.697 11.924 0.7645 -2.3659 -0.1126 5160TIP3 OH280584 1.751 11.297 1.052 0.6343 0.1337 -0.2639 5160TIP3 H180585 1.830 11.306 1.106 -1.5524 3.3422 2.9181 5160TIP3 H280586 1.712 11.214 1.081 1.4906 -0.1396 0.1459 5161TIP3 OH280587 0.966 11.929 4.323 -0.4380 -0.8698 0.0475 5161TIP3 H180588 0.981 12.018 4.356 -1.2380 -1.3742 1.9114 5161TIP3 H280589 0.891 11.936 4.266 -2.0899 -0.6743 2.1174 5162TIP3 OH280590 4.423 10.185 1.773 0.1357 -0.2451 0.0642 5162TIP3 H180591 4.469 10.229 1.844 -0.0077 0.1500 -0.0889 5162TIP3 H280592 4.492 10.141 1.723 0.1803 -1.1341 0.8566 5163TIP3 OH280593 10.878 10.941 13.186 0.2117 -0.0567 -0.1352 5163TIP3 H180594 10.853 10.935 13.278 -0.9901 1.2245 -0.3508 5163TIP3 H280595 10.961 10.893 13.180 0.2210 -0.2906 1.5704 5164TIP3 OH280596 10.499 0.031 11.412 0.4927 -0.1771 -0.1840 5164TIP3 H180597 10.469 12.202 11.424 0.1604 -0.0523 -0.0557 5164TIP3 H280598 10.541 0.053 11.495 0.0772 -0.0281 -0.0095 5165TIP3 OH280599 0.004 7.255 1.532 -0.8250 0.2359 -0.2413 5165TIP3 H180600 0.011 7.160 1.523 1.1517 0.4551 -1.6736 5165TIP3 H280601 12.239 7.286 1.445 -0.0099 1.0961 -0.1983 5166TIP3 OH280602 3.248 4.228 2.913 0.6282 -0.3832 0.7927 5166TIP3 H180603 3.216 4.236 2.823 -0.2004 0.3396 1.1311 5166TIP3 H280604 3.173 4.191 2.961 0.9267 -0.3866 1.2618 5167TIP3 OH280605 5.892 7.651 0.580 -1.0173 -0.7327 0.3094 5167TIP3 H180606 5.831 7.660 0.653 -0.2869 1.2173 0.7403 5167TIP3 H280607 5.851 7.701 0.509 0.0966 0.7262 0.6516 5168TIP3 OH280608 11.518 1.872 12.654 0.8287 0.5202 0.1368 5168TIP3 H180609 11.459 1.900 12.725 2.9091 1.6475 1.5159 5168TIP3 H280610 11.515 1.776 12.657 -2.3570 0.4443 -1.1628 5169TIP3 OH280611 6.139 4.574 10.312 0.9274 0.3108 0.4750 5169TIP3 H180612 6.216 4.563 10.256 -0.4670 1.7201 -1.8733 5169TIP3 H280613 6.114 4.665 10.300 -1.7282 -0.3648 0.2680 5170TIP3 OH280614 2.017 1.439 1.701 -0.3323 0.7513 -0.0117 5170TIP3 H180615 2.092 1.456 1.644 0.2140 -1.0954 0.0985 5170TIP3 H280616 2.020 1.345 1.717 -1.7324 0.9009 1.3353 5171TIP3 OH280617 11.843 5.138 10.059 -0.1826 -0.6707 0.5626 5171TIP3 H180618 11.756 5.178 10.055 -0.4108 -1.1838 0.3373 5171TIP3 H280619 11.826 5.044 10.055 0.3851 -0.7708 0.4964 5172TIP3 OH280620 0.094 5.897 3.095 -0.2619 -0.2655 -0.2723 5172TIP3 H180621 0.054 5.974 3.137 -1.1652 -0.6483 -0.3991 5172TIP3 H280622 0.023 5.833 3.090 0.5790 -1.2606 0.1768 5173TIP3 OH280623 0.741 1.776 13.373 -0.2075 -0.5401 0.4215 5173TIP3 H180624 0.702 1.850 13.326 1.7053 0.1429 -0.1673 5173TIP3 H280625 0.744 1.706 13.308 1.5777 0.1155 -0.2449 5174TIP3 OH280626 10.976 1.794 10.122 0.3995 -0.2607 -0.2145 5174TIP3 H180627 10.925 1.786 10.042 0.3782 -1.3071 -0.1132 5174TIP3 H280628 11.063 1.824 10.093 -0.2242 1.4641 -0.3932 5175TIP3 OH280629 8.346 10.746 2.596 0.2105 0.6230 0.3089 5175TIP3 H180630 8.387 10.789 2.522 0.3899 1.9485 1.1538 5175TIP3 H280631 8.263 10.791 2.607 -0.3823 -0.3956 0.1603 5176TIP3 OH280632 10.486 7.743 2.532 -0.4347 -0.4276 0.1827 5176TIP3 H180633 10.437 7.769 2.611 -0.4831 0.1302 -0.0252 5176TIP3 H280634 10.502 7.649 2.544 -0.4513 -0.3542 0.8513 5177TIP3 OH280635 4.145 4.303 10.196 0.3503 0.6355 -0.0602 5177TIP3 H180636 4.110 4.388 10.223 0.3124 0.1924 1.4053 5177TIP3 H280637 4.078 4.266 10.139 -1.0865 0.3046 1.7486 5178TIP3 OH280638 0.011 8.363 9.636 -0.2735 0.5526 0.4234 5178TIP3 H180639 12.254 8.391 9.725 1.6990 -0.1117 1.0941 5178TIP3 H280640 0.048 8.275 9.644 -0.1238 0.4395 -1.0574 5179TIP3 OH280641 3.241 6.219 9.574 0.7147 0.1810 0.1772 5179TIP3 H180642 3.154 6.180 9.578 0.5422 0.3398 -1.3543 5179TIP3 H280643 3.298 6.149 9.542 0.9919 0.3114 0.3795 5180TIP3 OH280644 12.047 0.256 10.398 0.1667 -0.6438 -0.5631 5180TIP3 H180645 11.988 0.188 10.431 1.1032 -1.4051 -0.4013 5180TIP3 H280646 12.098 0.283 10.475 0.1328 -0.1017 -0.7275 5181TIP3 OH280647 0.897 12.029 4.749 -0.3365 -0.0911 0.6479 5181TIP3 H180648 0.923 11.957 4.692 0.6124 -0.3198 1.3433 5181TIP3 H280649 0.870 12.098 4.689 1.3031 -0.0679 -0.1360 5182TIP3 OH280650 2.418 9.438 0.973 -0.1648 -0.4782 -0.0575 5182TIP3 H180651 2.337 9.414 0.927 0.6586 1.2520 -2.6762 5182TIP3 H280652 2.402 9.527 1.004 0.3905 -0.4876 0.2657 5183TIP3 OH280653 9.874 0.505 5.016 -0.6459 0.5188 0.4347 5183TIP3 H180654 9.807 0.555 5.063 0.4609 1.6663 0.8488 5183TIP3 H280655 9.890 0.429 5.071 -2.2458 -0.2731 -0.1285 5184TIP3 OH280656 7.783 9.190 10.400 0.2447 0.2295 -0.0402 5184TIP3 H180657 7.801 9.235 10.482 1.3924 -1.0782 0.4612 5184TIP3 H280658 7.768 9.260 10.337 -1.6713 1.2625 1.4628 5185TIP3 OH280659 5.338 6.525 4.721 -0.0870 0.8201 0.1903 5185TIP3 H180660 5.342 6.472 4.642 -0.6294 -0.2785 0.8735 5185TIP3 H280661 5.260 6.580 4.710 -0.6171 0.1003 0.2934 5186TIP3 OH280662 8.811 1.725 0.340 0.0717 -0.2139 0.1100 5186TIP3 H180663 8.750 1.661 0.304 1.3383 0.2141 -3.1233 5186TIP3 H280664 8.775 1.809 0.313 1.1010 0.1307 -0.2207 5187TIP3 OH280665 10.069 10.860 2.786 -0.0997 -0.2977 -0.3093 5187TIP3 H180666 10.118 10.921 2.841 -1.4748 0.3701 0.2214 5187TIP3 H280667 10.118 10.857 2.704 -0.1879 1.8275 -0.4842 5188TIP3 OH280668 8.260 11.045 3.322 -0.3078 -0.3585 0.4946 5188TIP3 H180669 8.185 11.068 3.267 0.7901 -2.3864 -2.1225 5188TIP3 H280670 8.248 10.951 3.339 1.1819 -0.5195 0.7343 5189TIP3 OH280671 6.533 1.303 5.502 0.5833 -0.4366 -0.1572 5189TIP3 H180672 6.509 1.395 5.504 -1.8328 -1.0200 1.2219 5189TIP3 H280673 6.550 1.285 5.409 -2.2695 0.6534 -1.0040 5190TIP3 OH280674 8.229 4.290 3.483 0.1091 0.2858 0.1881 5190TIP3 H180675 8.182 4.369 3.508 0.3437 0.4987 -0.0512 5190TIP3 H280676 8.223 4.234 3.561 0.0037 0.5642 0.3820 5191TIP3 OH280677 1.766 10.958 3.490 0.0681 -0.1475 0.1889 5191TIP3 H180678 1.832 10.993 3.550 -0.9610 0.5246 0.9673 5191TIP3 H280679 1.797 10.983 3.403 -0.0329 1.7626 0.6446 5192TIP3 OH280680 3.780 6.884 2.020 0.0251 0.2985 -0.8705 5192TIP3 H180681 3.781 6.789 2.034 0.0422 -0.0311 -2.8047 5192TIP3 H280682 3.837 6.898 1.945 3.0715 2.3149 1.5721 5193TIP3 OH280683 0.756 11.353 2.711 0.3712 -0.5197 -0.1951 5193TIP3 H180684 0.753 11.430 2.768 -1.3220 -1.0177 0.4398 5193TIP3 H280685 0.776 11.389 2.624 -0.1771 0.6186 0.1218 5194TIP3 OH280686 8.066 9.357 0.636 0.5947 0.2273 0.3066 5194TIP3 H180687 8.003 9.427 0.619 0.2249 -0.4947 -1.6237 5194TIP3 H280688 8.143 9.402 0.671 -0.4976 1.2798 1.4433 5195TIP3 OH280689 10.051 5.363 0.445 0.4349 0.0412 -0.0598 5195TIP3 H180690 10.033 5.366 0.351 0.1536 -0.7932 -0.0418 5195TIP3 H280691 10.137 5.321 0.452 0.2515 -0.3177 0.0713 5196TIP3 OH280692 4.390 11.526 9.895 0.1098 0.3771 0.5105 5196TIP3 H180693 4.333 11.595 9.930 -1.4589 -1.1498 1.1310 5196TIP3 H280694 4.363 11.517 9.804 -0.0269 0.2475 0.5643 5197TIP3 OH280695 3.244 5.284 1.716 -0.3775 0.4309 -0.1545 5197TIP3 H180696 3.187 5.360 1.711 -1.3640 -0.3718 -1.9244 5197TIP3 H280697 3.211 5.224 1.650 0.6775 -1.3566 0.8411 5198TIP3 OH280698 0.447 5.201 13.699 -0.5741 -0.1188 -0.0154 5198TIP3 H180699 0.458 5.135 13.631 -0.6355 -0.5495 0.3891 5198TIP3 H280700 0.397 5.157 13.768 1.5634 -0.4922 1.4145 5199TIP3 OH280701 9.885 7.115 10.592 0.4161 0.6664 0.3599 5199TIP3 H180702 9.952 7.151 10.651 1.1763 2.2982 -1.4004 5199TIP3 H280703 9.806 7.166 10.611 0.2817 0.2983 0.8306 5200TIP3 OH280704 11.561 10.049 4.998 0.1239 0.8333 0.2144 5200TIP3 H180705 11.474 10.084 5.013 0.4431 0.8682 2.3986 5200TIP3 H280706 11.554 9.956 5.021 0.6296 0.8297 0.3703 5201TIP3 OH280707 7.671 11.523 12.998 0.9058 -0.2678 0.1868 5201TIP3 H180708 7.719 11.596 13.037 1.6694 0.0731 -1.3165 5201TIP3 H280709 7.739 11.467 12.960 0.1951 -0.0550 -1.5158 5202TIP3 OH280710 11.520 0.381 11.604 -0.6781 -0.0714 -0.4130 5202TIP3 H180711 11.536 0.454 11.544 0.7342 -0.3411 -0.4126 5202TIP3 H280712 11.568 0.307 11.565 1.3214 0.0492 1.5952 5203TIP3 OH280713 2.271 8.447 1.929 -0.1536 0.0415 -0.1705 5203TIP3 H180714 2.294 8.536 1.955 -0.2404 0.3757 -1.1805 5203TIP3 H280715 2.221 8.412 2.003 -1.7362 1.4910 -0.4974 5204TIP3 OH280716 8.980 11.465 10.128 0.2099 -0.0783 -0.2927 5204TIP3 H180717 8.890 11.487 10.149 0.0870 0.7036 -1.5881 5204TIP3 H280718 9.004 11.523 10.056 0.9478 -1.9771 -1.6548 5205TIP3 OH280719 8.512 9.969 1.433 -0.8467 0.6052 -0.3828 5205TIP3 H180720 8.551 10.056 1.442 -0.3186 0.3837 -0.5050 5205TIP3 H280721 8.472 9.952 1.519 0.4115 0.3253 0.1894 5206TIP3 OH280722 1.231 10.855 4.703 0.5193 0.0719 -0.5582 5206TIP3 H180723 1.292 10.856 4.629 1.1219 3.7169 -0.2029 5206TIP3 H280724 1.252 10.934 4.753 -1.8065 -0.7070 1.9092 5207TIP3 OH280725 11.368 1.611 8.986 0.5480 0.3570 0.5770 5207TIP3 H180726 11.294 1.671 8.989 0.3438 0.1722 -0.5387 5207TIP3 H280727 11.439 1.658 9.030 0.2054 1.1458 0.2941 5208TIP3 OH280728 3.855 1.348 2.456 0.5952 0.3022 -0.2061 5208TIP3 H180729 3.817 1.308 2.535 0.1559 -0.9553 -1.0234 5208TIP3 H280730 3.825 1.292 2.385 -0.9655 2.6777 -1.5736 5209TIP3 OH280731 5.431 4.247 0.212 -0.7576 0.2711 -0.2954 5209TIP3 H180732 5.442 4.153 0.223 -0.1236 0.2838 -0.7705 5209TIP3 H280733 5.370 4.256 0.139 -3.1369 0.2147 1.5801 5210TIP3 OH280734 6.854 7.870 4.108 0.5362 0.1812 0.0647 5210TIP3 H180735 6.949 7.871 4.111 0.5241 0.9265 1.9443 5210TIP3 H280736 6.828 7.826 4.190 -0.7203 0.8963 0.0858 5211TIP3 OH280737 11.336 3.209 4.235 0.1225 0.0165 0.4508 5211TIP3 H180738 11.393 3.253 4.298 -2.5252 2.7204 1.1994 5211TIP3 H280739 11.268 3.168 4.289 -0.0050 -1.0775 -0.4972 5212TIP3 OH280740 1.461 0.243 12.083 0.2530 0.2429 -0.4372 5212TIP3 H180741 1.483 0.151 12.068 0.7536 0.2580 0.1398 5212TIP3 H280742 1.379 0.257 12.035 -0.4643 -0.8189 0.4448 5213TIP3 OH280743 12.193 9.516 11.118 -0.1046 -0.5631 0.5390 5213TIP3 H180744 12.224 9.430 11.089 0.4709 -0.2573 0.2268 5213TIP3 H280745 12.227 9.577 11.053 -2.1554 -0.2946 -0.3749 5214TIP3 OH280746 11.300 9.824 3.931 -0.0757 -0.2189 -0.0227 5214TIP3 H180747 11.295 9.822 3.835 2.4063 0.2469 -0.2298 5214TIP3 H280748 11.211 9.845 3.959 -0.9397 -0.6998 -2.2028 5215TIP3 OH280749 9.489 0.070 4.226 -0.1324 -0.3678 0.2794 5215TIP3 H180750 9.498 0.036 4.137 0.7247 -0.9565 0.5768 5215TIP3 H280751 9.419 0.019 4.265 0.4509 -1.1083 0.3885 5216TIP3 OH280752 2.597 7.908 3.558 0.2148 0.0988 0.1141 5216TIP3 H180753 2.540 7.956 3.619 0.4400 -0.3416 0.6857 5216TIP3 H280754 2.662 7.867 3.615 2.0549 1.8427 -0.6192 5217TIP3 OH280755 6.710 9.304 12.416 -0.3699 -0.4282 -0.0868 5217TIP3 H180756 6.641 9.338 12.472 1.0712 -0.1917 1.6454 5217TIP3 H280757 6.767 9.255 12.475 1.7065 0.5631 -1.1336 5218TIP3 OH280758 8.527 1.133 0.717 -0.4965 -0.0291 0.4884 5218TIP3 H180759 8.458 1.164 0.776 -0.9512 0.0687 -0.0840 5218TIP3 H280760 8.606 1.133 0.770 -0.7904 0.6252 0.9357 5219TIP3 OH280761 9.905 2.290 0.263 -0.5373 -0.0786 -0.0629 5219TIP3 H180762 9.995 2.263 0.246 -0.5534 0.1673 -0.5504 5219TIP3 H280763 9.897 2.375 0.221 -1.3067 -0.5609 -0.9268 5220TIP3 OH280764 12.021 3.648 1.478 -0.2621 -0.0577 -0.1846 5220TIP3 H180765 12.085 3.692 1.534 -0.7568 -2.0024 2.0882 5220TIP3 H280766 11.946 3.708 1.475 0.6213 1.0576 -0.6746 5221TIP3 OH280767 11.893 10.128 0.914 0.0002 -0.2689 0.0809 5221TIP3 H180768 11.807 10.099 0.884 -0.5998 0.5687 0.9315 5221TIP3 H280769 11.901 10.092 1.003 0.5276 -0.3251 0.0169 5222TIP3 OH280770 4.227 7.226 11.031 0.1977 0.2336 -0.1747 5222TIP3 H180771 4.250 7.298 10.973 -0.1269 1.9848 1.7385 5222TIP3 H280772 4.307 7.172 11.036 1.7819 2.5275 1.1888 5223TIP3 OH280773 2.404 3.193 1.396 -0.4544 0.0617 0.5362 5223TIP3 H180774 2.339 3.257 1.426 -0.3102 -0.4595 2.0734 5223TIP3 H280775 2.425 3.142 1.475 2.2164 0.5475 0.2050 5224TIP3 OH280776 11.833 4.732 4.539 0.3881 0.0663 -0.2999 5224TIP3 H180777 11.872 4.819 4.542 0.0084 0.3085 -1.6045 5224TIP3 H280778 11.889 4.683 4.478 0.5312 -0.5682 0.3332 5225TIP3 OH280779 8.388 7.711 0.266 0.4133 -0.1203 -0.4558 5225TIP3 H180780 8.359 7.673 0.349 -0.5491 -0.6285 -1.0046 5225TIP3 H280781 8.327 7.676 0.202 -0.1554 1.9220 -1.0769 5226TIP3 OH280782 0.563 0.778 3.440 -0.2099 0.2938 -0.0509 5226TIP3 H180783 0.468 0.792 3.439 -0.0385 2.0223 -2.8571 5226TIP3 H280784 0.593 0.823 3.519 -1.5927 0.8499 0.1946 5227TIP3 OH280785 6.150 12.102 9.429 0.2982 0.7062 0.3719 5227TIP3 H180786 6.231 12.140 9.464 1.5916 -0.4942 -1.1980 5227TIP3 H280787 6.137 12.022 9.479 0.6711 0.3580 -0.0855 5228TIP3 OH280788 3.133 2.920 1.268 -0.0242 0.5536 0.0027 5228TIP3 H180789 3.090 2.913 1.182 -0.0704 -0.1644 0.0747 5228TIP3 H280790 3.226 2.909 1.249 -0.2523 -3.6315 0.3927 5229TIP3 OH280791 0.196 5.379 11.519 -0.8829 -0.1703 -0.2700 5229TIP3 H180792 0.138 5.303 11.523 -1.8250 0.5493 0.1289 5229TIP3 H280793 0.234 5.376 11.431 -2.8358 0.2617 -1.1761 5230TIP3 OH280794 2.991 11.893 11.110 0.2113 0.1506 -0.3655 5230TIP3 H180795 2.955 11.817 11.156 -1.8151 -0.2659 -2.4675 5230TIP3 H280796 2.915 11.936 11.072 1.7384 0.1555 -3.7629 5231TIP3 OH280797 9.559 7.650 10.253 -0.6015 0.2556 -0.0729 5231TIP3 H180798 9.576 7.742 10.273 2.5631 0.0640 -1.2911 5231TIP3 H280799 9.487 7.625 10.311 -0.4036 3.0173 1.5219 5232TIP3 OH280800 3.409 2.003 1.793 -0.1693 -0.3109 0.2740 5232TIP3 H180801 3.428 2.029 1.883 -0.6685 -0.9973 0.5832 5232TIP3 H280802 3.390 1.909 1.799 -2.1788 0.0228 -0.2391 5233TIP3 OH280803 8.017 4.591 13.583 -0.3605 0.0797 -0.3358 5233TIP3 H180804 8.046 4.682 13.575 -0.3256 0.0560 -0.4816 5233TIP3 H280805 8.014 4.559 13.493 2.4704 -0.9338 -0.1929 5234TIP3 OH280806 10.236 5.696 11.463 0.2066 -0.2726 -0.1193 5234TIP3 H180807 10.254 5.755 11.390 -0.9307 -1.8442 -1.7737 5234TIP3 H280808 10.141 5.704 11.477 0.4979 0.4868 1.6714 5235TIP3 OH280809 2.605 3.451 3.301 0.0291 -0.3035 0.2480 5235TIP3 H180810 2.684 3.483 3.345 0.0628 0.6511 -0.4925 5235TIP3 H280811 2.634 3.372 3.255 0.7817 0.5173 -0.7395 5236TIP3 OH280812 6.960 1.750 3.448 -0.2750 0.6562 -0.0574 5236TIP3 H180813 6.995 1.670 3.410 -0.2520 0.2195 0.8475 5236TIP3 H280814 7.015 1.820 3.414 0.1078 0.2135 -0.3468 5237TIP3 OH280815 1.666 9.339 3.925 -0.2125 0.0488 0.4124 5237TIP3 H180816 1.702 9.275 3.864 -0.4578 -0.7032 1.0372 5237TIP3 H280817 1.689 9.305 4.012 -1.8293 -0.1073 0.8081 5238TIP3 OH280818 2.829 0.301 3.593 -0.9229 -0.3034 0.0888 5238TIP3 H180819 2.859 0.366 3.656 2.1661 0.6637 -2.1406 5238TIP3 H280820 2.757 0.344 3.546 0.3544 1.1844 -0.6107 5239TIP3 OH280821 5.366 7.486 2.903 -0.8991 -0.3182 0.4917 5239TIP3 H180822 5.381 7.412 2.845 -0.1092 -0.0314 0.3115 5239TIP3 H280823 5.327 7.553 2.847 2.7620 1.1371 -0.5876 5240TIP3 OH280824 6.530 9.413 5.085 0.3768 -0.0597 0.2621 5240TIP3 H180825 6.503 9.444 5.172 -3.4828 0.4675 -0.9332 5240TIP3 H280826 6.602 9.471 5.060 1.1845 0.1686 2.7833 5241TIP3 OH280827 10.165 0.378 3.499 -0.2001 0.6411 -0.0155 5241TIP3 H180828 10.131 0.451 3.550 -0.4309 -0.3217 1.2438 5241TIP3 H280829 10.092 0.316 3.494 0.4434 -0.1497 0.2033 5242TIP3 OH280830 6.804 9.138 0.577 0.2110 -0.2458 0.1693 5242TIP3 H180831 6.711 9.136 0.554 -0.1542 0.8962 1.3777 5242TIP3 H280832 6.847 9.175 0.500 -0.6765 1.4777 0.4292 5243TIP3 OH280833 2.108 11.315 0.781 -0.1417 0.3683 -0.1369 5243TIP3 H180834 2.201 11.324 0.804 -0.4545 0.0580 1.3170 5243TIP3 H280835 2.061 11.327 0.863 -1.3648 -0.0194 -0.7536 5244TIP3 OH280836 6.493 0.472 4.622 0.1614 -0.5759 0.3512 5244TIP3 H180837 6.462 0.445 4.536 -0.6084 -0.7632 0.6726 5244TIP3 H280838 6.415 0.465 4.678 0.5916 -0.2198 1.0025 5245TIP3 OH280839 4.146 5.388 13.482 0.4720 0.5050 -0.1613 5245TIP3 H180840 4.097 5.335 13.545 0.5997 1.0327 0.3975 5245TIP3 H280841 4.091 5.465 13.467 0.7947 0.7534 -0.0866 5246TIP3 OH280842 6.451 2.586 0.043 0.5317 -0.5958 0.7168 5246TIP3 H180843 6.496 2.537 0.112 1.7688 -0.8437 -0.2320 5246TIP3 H280844 6.484 2.675 0.051 2.5188 -1.0944 -0.9727 5247TIP3 OH280845 10.012 10.625 10.500 -0.3386 0.4111 -0.2509 5247TIP3 H180846 9.927 10.658 10.529 -0.2910 0.2060 0.1214 5247TIP3 H280847 9.998 10.531 10.489 0.1314 0.1968 0.8764 5248TIP3 OH280848 8.827 9.375 1.210 0.4748 -0.0699 -0.0025 5248TIP3 H180849 8.828 9.314 1.136 0.3244 -0.3087 0.1953 5248TIP3 H280850 8.855 9.459 1.171 0.3988 -0.1935 -0.3299 5249TIP3 OH280851 0.939 4.618 9.341 -0.4835 -0.0970 0.0880 5249TIP3 H180852 0.864 4.663 9.303 0.7675 0.8911 -1.3517 5249TIP3 H280853 0.945 4.537 9.291 -0.1738 0.1713 -0.3238 5250TIP3 OH280854 4.110 8.874 0.574 0.5558 0.4505 0.4248 5250TIP3 H180855 4.161 8.920 0.641 -0.3583 1.3655 0.5207 5250TIP3 H280856 4.019 8.892 0.597 0.2128 -0.1094 -0.4627 5251TIP3 OH280857 4.633 2.658 9.626 0.2808 -0.3481 -0.2655 5251TIP3 H180858 4.699 2.681 9.561 -0.8375 2.0009 -0.6858 5251TIP3 H280859 4.564 2.613 9.576 -0.1489 0.6250 -0.5828 5252TIP3 OH280860 11.683 11.404 5.074 0.5845 -0.3540 -1.0838 5252TIP3 H180861 11.613 11.380 5.134 2.3170 0.7741 1.6147 5252TIP3 H280862 11.728 11.322 5.055 1.2329 -0.5126 0.9250 5253TIP3 OH280863 5.986 5.503 13.559 -0.0138 0.0521 -0.2553 5253TIP3 H180864 6.001 5.409 13.568 -0.0606 0.0363 -0.3426 5253TIP3 H280865 5.932 5.512 13.480 -0.7002 0.0849 0.2080 5254TIP3 OH280866 5.372 0.207 12.731 0.2282 0.4423 0.1253 5254TIP3 H180867 5.287 0.167 12.715 0.7186 -0.2549 -0.8537 5254TIP3 H280868 5.354 0.301 12.734 -0.2733 0.5337 -2.6489 5255TIP3 OH280869 9.183 6.928 9.255 -0.0687 0.1520 0.1439 5255TIP3 H180870 9.215 6.839 9.248 -0.7804 0.0454 -2.9987 5255TIP3 H280871 9.262 6.982 9.255 0.3370 -0.4080 1.3946 5256TIP3 OH280872 0.982 8.073 2.514 -0.2613 -0.4497 0.1304 5256TIP3 H180873 0.953 8.107 2.598 -1.7574 1.0052 -0.9142 5256TIP3 H280874 1.003 8.151 2.462 -2.2308 -1.1079 -1.7966 5257TIP3 OH280875 7.823 3.512 12.041 0.2312 0.1364 -0.3402 5257TIP3 H180876 7.899 3.458 12.017 -1.0177 -1.6074 -0.5008 5257TIP3 H280877 7.760 3.499 11.970 -0.0638 2.0014 -0.4941 5258TIP3 OH280878 1.867 8.758 0.567 0.3072 -0.6139 -0.0002 5258TIP3 H180879 1.807 8.823 0.603 0.3520 -0.7723 0.3650 5258TIP3 H280880 1.928 8.809 0.514 0.9936 -0.2087 1.1348 5259TIP3 OH280881 2.437 8.423 0.025 0.3693 -0.4813 0.4094 5259TIP3 H180882 2.492 8.380 0.090 0.6322 -0.9712 -0.1341 5259TIP3 H280883 2.392 8.352 14.213 -0.1570 -0.1218 0.3540 5260TIP3 OH280884 8.457 7.018 11.770 0.6557 0.2216 0.3793 5260TIP3 H180885 8.552 7.017 11.754 0.8942 0.1982 1.7093 5260TIP3 H280886 8.437 7.110 11.785 0.1527 0.4641 -1.4947 5261TIP3 OH280887 2.671 8.836 4.328 0.2962 0.8291 -0.0902 5261TIP3 H180888 2.634 8.852 4.415 -0.2363 -0.3624 -0.0736 5261TIP3 H280889 2.737 8.904 4.317 0.9938 0.4687 1.6257 5262TIP3 OH280890 10.473 7.467 13.180 -0.3365 0.3147 0.3443 5262TIP3 H180891 10.447 7.558 13.195 0.3320 0.6576 -0.4536 5262TIP3 H280892 10.488 7.431 13.267 -2.2399 0.4500 0.7662 5263TIP3 OH280893 1.047 8.376 2.675 -0.6707 0.2750 0.0124 5263TIP3 H180894 1.067 8.453 2.621 1.6782 0.0581 0.4426 5263TIP3 H280895 0.998 8.411 2.750 -0.2257 1.2697 -0.1438 5264TIP3 OH280896 10.424 11.233 0.919 -0.0614 0.0512 0.5254 5264TIP3 H180897 10.473 11.160 0.881 1.1396 1.2175 -0.2759 5264TIP3 H280898 10.491 11.289 0.957 -0.6988 1.8922 -0.9223 5265TIP3 OH280899 8.070 7.863 1.817 0.1180 0.2740 -0.0262 5265TIP3 H180900 8.075 7.944 1.764 1.3269 0.6305 0.6064 5265TIP3 H280901 8.149 7.864 1.870 -0.6332 -0.5460 1.1511 5266TIP3 OH280902 8.287 9.581 3.852 -0.3019 -0.2686 0.4532 5266TIP3 H180903 8.274 9.522 3.777 -1.5807 -0.9435 1.1620 5266TIP3 H280904 8.198 9.601 3.881 0.1564 0.9377 1.0760 5267TIP3 OH280905 1.932 5.249 4.274 0.0852 0.0691 -0.2146 5267TIP3 H180906 1.980 5.186 4.328 -0.5604 -0.2734 -0.0201 5267TIP3 H280907 1.949 5.221 4.184 1.6800 1.0275 -0.2281 5268TIP3 OH280908 3.221 11.521 3.298 -0.0722 0.1130 -0.3338 5268TIP3 H180909 3.289 11.469 3.255 -0.1012 0.2442 -0.5444 5268TIP3 H280910 3.151 11.528 3.232 -1.2671 -1.8871 0.6140 5269TIP3 OH280911 7.337 2.300 10.442 -0.1571 -0.4217 0.0675 5269TIP3 H180912 7.299 2.297 10.354 -2.4773 -0.4437 0.9756 5269TIP3 H280913 7.395 2.225 10.446 -0.6346 -0.8881 -1.1934 5270TIP3 OH280914 11.410 10.503 10.682 -0.8037 0.0549 -0.0278 5270TIP3 H180915 11.419 10.598 10.674 1.0783 -0.1296 -0.5020 5270TIP3 H280916 11.499 10.470 10.682 -1.3951 -1.6649 1.0979 5271TIP3 OH280917 10.859 6.142 4.143 -0.1995 -0.5453 -0.2157 5271TIP3 H180918 10.796 6.214 4.146 0.3878 -0.0317 -0.0055 5271TIP3 H280919 10.814 6.069 4.185 -1.6458 -0.9908 -2.3935 5272TIP3 OH280920 11.458 4.711 1.364 -0.0238 0.1714 0.0538 5272TIP3 H180921 11.393 4.761 1.315 -0.0545 0.0645 -0.0164 5272TIP3 H280922 11.433 4.619 1.350 -0.5052 0.1616 0.9266 5273TIP3 OH280923 3.863 10.875 3.618 0.4274 -0.0578 -0.0493 5273TIP3 H180924 3.875 10.924 3.536 1.2109 0.9698 0.6542 5273TIP3 H280925 3.768 10.865 3.626 0.3247 0.1381 -0.9032 5274TIP3 OH280926 0.627 3.783 11.236 0.1482 -0.3347 0.0756 5274TIP3 H180927 0.555 3.721 11.227 0.1481 -0.2381 -0.6786 5274TIP3 H280928 0.587 3.860 11.275 -0.2274 -0.1821 -0.5852 5275TIP3 OH280929 5.251 0.068 0.824 0.1214 -0.4733 -0.0136 5275TIP3 H180930 5.259 0.129 0.751 -1.2753 1.7415 1.5481 5275TIP3 H280931 5.332 0.018 0.824 1.6565 1.8865 -0.9843 5276TIP3 OH280932 10.371 10.336 8.822 0.2572 -0.5768 0.4120 5276TIP3 H180933 10.461 10.303 8.810 0.5091 0.1522 0.2160 5276TIP3 H280934 10.317 10.277 8.771 0.8968 0.2838 -1.3497 5277TIP3 OH280935 10.368 3.731 13.048 0.1323 -0.2738 -0.2551 5277TIP3 H180936 10.276 3.756 13.045 0.1247 0.0830 1.6067 5277TIP3 H280937 10.384 3.711 13.140 1.8630 -0.5664 -0.5867 5278TIP3 OH280938 11.530 9.965 9.700 -0.0455 -0.2029 0.0049 5278TIP3 H180939 11.487 9.888 9.736 0.0256 0.0152 0.5567 5278TIP3 H280940 11.619 9.962 9.736 0.0893 -0.0943 -0.3144 5279TIP3 OH280941 8.311 0.378 14.033 0.0121 -0.4130 -0.3918 5279TIP3 H180942 8.338 0.347 13.947 -1.1947 -1.1734 -0.5247 5279TIP3 H280943 8.350 0.316 14.095 0.4623 -0.1630 -0.4258 5280TIP3 OH280944 8.794 9.392 12.292 -0.0804 -0.0243 -0.4028 5280TIP3 H180945 8.756 9.357 12.211 1.7127 -1.3121 -0.7439 5280TIP3 H280946 8.857 9.325 12.319 0.4476 1.0943 1.2426 5281TIP3 OH280947 6.838 11.369 1.212 0.2694 0.6904 -0.0396 5281TIP3 H180948 6.804 11.281 1.195 -0.9761 1.2191 -0.4830 5281TIP3 H280949 6.854 11.405 1.124 1.6988 0.5792 0.1602 5282TIP3 OH280950 9.662 8.008 13.378 -1.2317 -0.3663 0.2230 5282TIP3 H180951 9.620 7.927 13.349 -1.6959 -0.0367 -0.0508 5282TIP3 H280952 9.599 8.047 13.438 -1.0158 -0.2014 0.3425 5283TIP3 OH280953 11.614 8.270 10.367 -0.1787 0.2475 -0.6010 5283TIP3 H180954 11.605 8.235 10.279 0.0794 -1.2600 -0.0633 5283TIP3 H280955 11.669 8.206 10.413 0.4117 1.4289 0.4182 5284TIP3 OH280956 6.470 6.643 14.011 0.1970 0.4458 -0.1375 5284TIP3 H180957 6.545 6.688 14.049 -0.6396 1.3026 0.5263 5284TIP3 H280958 6.436 6.589 14.082 -0.2433 0.6116 -0.2192 5285TIP3 OH280959 12.094 1.472 4.040 -0.3727 0.4748 0.3751 5285TIP3 H180960 12.026 1.406 4.047 0.3182 -0.4459 -1.0738 5285TIP3 H280961 12.176 1.422 4.039 0.2993 1.5005 1.2791 5286TIP3 OH280962 11.063 11.505 10.325 0.4290 0.2861 -0.0011 5286TIP3 H180963 11.108 11.505 10.241 -2.9520 0.0651 -2.0234 5286TIP3 H280964 10.976 11.541 10.306 -2.5532 -4.7069 2.0014 5287TIP3 OH280965 10.800 1.311 10.942 0.1381 -0.1073 0.2184 5287TIP3 H180966 10.806 1.228 10.895 3.0771 0.5344 -0.6982 5287TIP3 H280967 10.858 1.301 11.017 0.2139 0.9731 0.3282 5288TIP3 OH280968 1.997 10.013 3.866 -0.3256 -0.0793 -0.0906 5288TIP3 H180969 1.963 9.935 3.911 -2.0401 1.3906 1.3182 5288TIP3 H280970 2.091 9.997 3.857 -0.3972 -1.6725 1.5019 5289TIP3 OH280971 8.022 6.687 9.446 0.3611 -0.2467 -0.0528 5289TIP3 H180972 8.095 6.632 9.418 0.0893 -0.0078 -1.2846 5289TIP3 H280973 8.063 6.769 9.473 0.6326 -0.4724 0.2234 5290TIP3 OH280974 6.428 8.922 3.056 0.0729 -0.7995 -0.6502 5290TIP3 H180975 6.504 8.864 3.048 0.7506 -0.3110 1.6889 5290TIP3 H280976 6.356 8.863 3.082 -0.1961 -1.1257 -2.0338 5291TIP3 OH280977 9.469 6.321 2.158 -0.3450 0.0259 -0.1258 5291TIP3 H180978 9.487 6.373 2.080 -0.1490 0.5342 0.2576 5291TIP3 H280979 9.411 6.376 2.211 -0.8873 -0.5201 -0.1378 5292TIP3 OH280980 0.014 4.688 11.695 0.5982 -0.1280 0.5745 5292TIP3 H180981 0.051 4.751 11.757 1.7494 0.9855 -1.1431 5292TIP3 H280982 12.209 4.640 11.745 0.8776 1.2928 2.3994 5293TIP3 OH280983 1.251 11.640 10.845 0.0081 0.3328 -0.1768 5293TIP3 H180984 1.209 11.585 10.780 -1.5131 -0.0752 1.0949 5293TIP3 H280985 1.185 11.706 10.868 1.0941 1.4782 -0.2228 5294TIP3 OH280986 1.619 11.920 13.173 0.1167 -0.2262 0.0678 5294TIP3 H180987 1.536 11.904 13.217 -0.8521 -0.3368 -1.7261 5294TIP3 H280988 1.603 11.993 13.114 1.4361 0.0857 0.0529 5295TIP3 OH280989 7.788 8.026 10.598 0.1160 0.8158 0.1305 5295TIP3 H180990 7.871 8.000 10.639 1.1410 2.3864 -0.8589 5295TIP3 H280991 7.805 8.021 10.504 -0.7651 1.5840 -0.0829 5296TIP3 OH280992 11.911 2.676 4.062 -0.2319 0.0537 -0.1689 5296TIP3 H180993 11.827 2.673 4.109 -0.9709 1.1752 -1.3667 5296TIP3 H280994 11.896 2.624 3.983 0.5827 -0.6998 0.1589 5297TIP3 OH280995 12.016 4.052 3.585 0.0717 0.0076 -0.4407 5297TIP3 H180996 12.021 4.142 3.553 -1.3436 0.0947 -0.4446 5297TIP3 H280997 12.103 4.015 3.566 0.7477 1.4231 -0.2363 5298TIP3 OH280998 5.257 4.147 13.860 -0.4219 0.1345 0.4026 5298TIP3 H180999 5.272 4.070 13.806 -1.9269 0.0189 0.1121 5298TIP3 H281000 5.335 4.202 13.846 -0.7706 0.1372 -1.9339 5299TIP3 OH281001 0.908 4.227 10.811 -0.6906 -0.3275 -0.0883 5299TIP3 H181002 0.942 4.188 10.730 0.6591 -1.6638 1.0613 5299TIP3 H281003 0.814 4.210 10.808 -0.3737 -2.2481 -0.4191 5300TIP3 OH281004 1.563 6.384 0.961 0.6132 -0.0814 -0.2191 5300TIP3 H181005 1.581 6.293 0.986 0.5601 0.4711 2.0231 5300TIP3 H281006 1.487 6.378 0.903 -0.0594 -1.3838 0.7508 5301TIP3 OH281007 2.457 10.130 13.546 0.3355 0.2847 -0.0521 5301TIP3 H181008 2.457 10.221 13.516 0.3555 0.4446 0.4311 5301TIP3 H281009 2.453 10.136 13.641 -0.8923 -0.2329 -0.0438 5302TIP3 OH281010 10.987 3.351 1.094 0.2054 -0.1350 0.1008 5302TIP3 H181011 11.039 3.338 1.173 -0.4644 -0.6075 0.4699 5302TIP3 H281012 10.897 3.353 1.125 0.0187 1.2255 -0.4583 5303TIP3 OH281013 10.542 1.278 10.021 -0.1029 0.1478 -0.2786 5303TIP3 H181014 10.542 1.305 9.929 -1.0842 1.0605 -0.0256 5303TIP3 H281015 10.620 1.320 10.058 -0.3253 0.6960 -0.4326 5304TIP3 OH281016 11.104 7.559 4.242 -0.1623 0.2102 0.7605 5304TIP3 H181017 11.132 7.552 4.151 -0.5263 -0.0058 0.6629 5304TIP3 H281018 11.009 7.555 4.239 -0.1439 -0.9789 1.2458 5305TIP3 OH281019 8.290 3.832 9.759 0.1357 0.4992 -0.1041 5305TIP3 H181020 8.281 3.828 9.663 1.5538 1.6137 -0.3111 5305TIP3 H281021 8.246 3.753 9.790 -1.0096 0.4949 -1.6168 5306TIP3 OH281022 8.419 0.813 14.216 -0.8886 -0.2025 -0.2461 5306TIP3 H181023 8.431 0.827 0.077 0.5800 -1.9870 -0.1155 5306TIP3 H281024 8.355 0.742 14.210 0.2055 -1.1881 -0.5217 5307TIP3 OH281025 6.936 6.166 0.503 -1.0393 0.5356 -0.1931 5307TIP3 H181026 6.974 6.185 0.589 0.4038 1.0955 -0.9136 5307TIP3 H281027 6.886 6.245 0.481 -2.4559 -0.0996 0.6469 5308TIP3 OH281028 5.147 6.293 0.281 -0.2056 0.2818 -0.2857 5308TIP3 H181029 5.069 6.314 0.229 0.0737 0.1791 -0.7583 5308TIP3 H281030 5.179 6.210 0.244 0.4512 0.6103 -0.4791 5309TIP3 OH281031 6.206 0.076 13.032 0.4193 0.2870 -0.0065 5309TIP3 H181032 6.237 0.166 13.044 0.9391 -0.0307 1.1981 5309TIP3 H281033 6.211 0.037 13.119 -0.8495 -0.5935 -0.2936 5310TIP3 OH281034 2.255 2.965 14.059 -0.4402 0.4530 0.1538 5310TIP3 H181035 2.283 3.024 13.990 1.2790 0.8950 1.1819 5310TIP3 H281036 2.314 2.982 14.131 0.1016 -2.4674 0.5253 5311TIP3 OH281037 8.606 11.804 10.708 0.3419 -0.4415 -0.0425 5311TIP3 H181038 8.617 11.847 10.793 0.6594 1.0881 -0.8129 5311TIP3 H281039 8.522 11.837 10.676 1.0569 0.4339 -1.0867 5312TIP3 OH281040 5.332 7.465 3.637 -0.1797 0.0163 0.2242 5312TIP3 H181041 5.293 7.552 3.629 -0.4757 -0.2513 -1.6321 5312TIP3 H281042 5.413 7.480 3.686 -0.6779 1.1717 0.7456 5313TIP3 OH281043 11.085 1.410 13.114 0.1544 -0.3607 0.2953 5313TIP3 H181044 11.044 1.476 13.170 0.9207 -1.3007 2.0719 5313TIP3 H281045 11.119 1.459 13.039 -1.2019 0.9059 0.4716 5314TIP3 OH281046 9.342 3.961 13.773 -0.1241 -0.2538 0.8979 5314TIP3 H181047 9.381 3.877 13.749 -0.3255 -0.1635 0.2553 5314TIP3 H281048 9.262 3.967 13.721 0.7695 1.1097 -0.3706 5315TIP3 OH281049 0.600 3.869 10.972 -0.3653 -0.5263 0.2666 5315TIP3 H181050 0.505 3.878 10.973 -0.4820 -1.6387 1.0810 5315TIP3 H281051 0.623 3.842 11.061 0.4848 -2.2437 -0.4250 5316TIP3 OH281052 2.999 8.776 4.179 -0.8411 0.0691 0.1661 5316TIP3 H181053 3.068 8.714 4.201 -0.2196 0.2356 -1.1862 5316TIP3 H281054 2.929 8.723 4.142 -1.3656 -0.0788 1.3528 5317TIP3 OH281055 8.876 0.590 4.893 -0.1443 0.4682 -0.0781 5317TIP3 H181056 8.961 0.547 4.886 1.0613 2.7247 -0.1726 5317TIP3 H281057 8.894 0.670 4.943 -2.4783 0.3729 1.0546 5318TIP3 OH281058 9.239 4.435 11.139 -0.1201 0.7979 -0.6215 5318TIP3 H181059 9.269 4.368 11.078 -1.2730 -1.3477 1.0297 5318TIP3 H281060 9.171 4.482 11.091 0.4408 0.5469 -1.6963 5319TIP3 OH281061 1.627 9.643 1.723 -0.1481 0.2385 0.1078 5319TIP3 H181062 1.603 9.724 1.768 -1.5582 0.1196 -0.3818 5319TIP3 H281063 1.672 9.672 1.643 -0.4526 0.5450 0.0455 5320TIP3 OH281064 8.696 7.567 2.876 0.1183 -0.3408 0.5224 5320TIP3 H181065 8.771 7.507 2.883 0.3339 0.0222 1.3734 5320TIP3 H281066 8.730 7.641 2.826 0.4862 0.0576 1.3480 5321TIP3 OH281067 4.674 0.588 9.245 -0.0992 -0.1875 0.3684 5321TIP3 H181068 4.677 0.499 9.209 0.0129 0.8215 -2.2611 5321TIP3 H281069 4.766 0.610 9.261 0.1914 0.5337 -1.9527 5322TIP3 OH281070 8.927 2.422 5.885 0.4820 0.8011 0.3679 5322TIP3 H181071 8.839 2.386 5.896 0.0521 2.2580 2.2648 5322TIP3 H281072 8.974 2.355 5.835 -1.4109 -0.4597 0.1592 5323TIP3 OH281073 3.414 1.989 9.119 0.7436 0.1546 0.4495 5323TIP3 H181074 3.408 2.082 9.143 -0.8496 0.5764 -1.3527 5323TIP3 H281075 3.335 1.950 9.154 0.4216 -0.0797 -0.5164 5324TIP3 OH281076 4.582 0.320 13.970 -0.4126 -0.4308 0.3679 5324TIP3 H181077 4.493 0.315 14.006 0.1549 0.9091 2.1096 5324TIP3 H281078 4.584 0.403 13.923 0.2886 0.2567 1.5554 5325TIP3 OH281079 4.136 6.793 3.193 0.2768 0.2019 -0.4692 5325TIP3 H181080 4.081 6.825 3.121 -0.3688 -0.2814 -0.1972 5325TIP3 H281081 4.192 6.727 3.153 1.8398 1.8263 -1.1075 5326TIP3 OH281082 7.060 8.223 1.356 -0.0500 0.1837 -0.7321 5326TIP3 H181083 7.124 8.293 1.367 0.4227 -0.4088 0.5364 5326TIP3 H281084 7.110 8.142 1.370 -1.1469 -0.2734 0.8072 5327TIP3 OH281085 5.459 4.362 13.777 -0.4435 -0.4750 0.2568 5327TIP3 H181086 5.539 4.343 13.824 -0.4778 -0.0492 0.4940 5327TIP3 H281087 5.481 4.349 13.684 1.5231 4.6749 -0.3022 5328TIP3 OH281088 0.414 6.297 0.948 -0.1225 0.4018 -0.2667 5328TIP3 H181089 0.378 6.312 0.861 0.1384 0.9805 -0.2768 5328TIP3 H281090 0.433 6.385 0.982 -3.6153 0.5171 1.8325 5329TIP3 OH281091 5.041 9.365 1.631 0.3956 -0.1872 0.2045 5329TIP3 H181092 4.997 9.445 1.602 0.8284 -0.3027 -0.8052 5329TIP3 H281093 5.100 9.394 1.701 0.5353 0.3735 -0.1419 5330TIP3 OH281094 0.466 5.596 13.748 -0.5727 0.1218 0.1716 5330TIP3 H181095 0.483 5.645 13.668 1.2805 -0.6316 0.0671 5330TIP3 H281096 0.427 5.660 13.808 1.0957 1.5585 -0.2076 5331TIP3 OH281097 8.274 8.678 4.564 -0.7836 -0.2135 -0.1445 5331TIP3 H181098 8.315 8.760 4.538 -0.2065 -0.4934 -0.1509 5331TIP3 H281099 8.245 8.692 4.654 1.8007 -0.8545 0.8949 5332TIP3 OH281100 8.768 2.533 2.110 0.2303 0.0420 -0.0809 5332TIP3 H181101 8.718 2.614 2.121 -0.5363 -0.5936 1.5569 5332TIP3 H281102 8.763 2.513 2.016 -0.2423 1.4539 -0.3694 5333TIP3 OH281103 3.208 1.469 4.123 -0.2853 -0.3913 0.4891 5333TIP3 H181104 3.157 1.433 4.196 -2.1246 0.7711 -0.1405 5333TIP3 H281105 3.288 1.502 4.163 -1.1694 0.0441 1.9734 5334TIP3 OH281106 9.418 11.043 2.991 0.2781 0.6824 -0.3152 5334TIP3 H181107 9.420 10.998 3.075 0.2613 1.0477 -0.1167 5334TIP3 H281108 9.332 11.023 2.954 0.4443 0.1848 -0.4304 5335TIP3 OH281109 6.444 3.245 1.468 -0.3948 -0.1160 -0.1585 5335TIP3 H181110 6.408 3.268 1.382 1.5284 -0.3594 -1.0813 5335TIP3 H281111 6.378 3.188 1.507 -0.9289 -0.7467 -1.8779 5336TIP3 OH281112 4.316 11.030 5.143 0.0765 -0.1481 -0.2554 5336TIP3 H181113 4.389 11.088 5.162 0.1557 -0.3158 -0.0507 5336TIP3 H281114 4.252 11.049 5.212 -0.7095 1.0688 -1.2628 5337TIP3 OH281115 4.417 5.467 2.884 0.0615 0.6465 -0.0901 5337TIP3 H181116 4.378 5.407 2.947 -1.1034 0.3670 -1.0538 5337TIP3 H281117 4.500 5.426 2.859 -0.3199 -0.1437 -0.0930 5338TIP3 OH281118 4.439 2.601 13.852 -0.2222 0.0419 0.4125 5338TIP3 H181119 4.382 2.667 13.812 -0.2263 0.0590 0.4471 5338TIP3 H281120 4.394 2.518 13.836 1.0642 -0.2888 -2.0270 5339TIP3 OH281121 8.289 6.624 11.515 -0.4451 -0.0405 0.1177 5339TIP3 H181122 8.223 6.558 11.495 -0.4153 -0.0959 0.1991 5339TIP3 H281123 8.293 6.680 11.437 -0.1432 -0.4078 -0.1314 5340TIP3 OH281124 6.175 11.259 1.592 -0.3359 0.5618 -0.1758 5340TIP3 H181125 6.178 11.225 1.503 -0.2735 -0.9472 0.3766 5340TIP3 H281126 6.199 11.352 1.583 -0.3908 0.4466 -1.7183 5341TIP3 OH281127 10.886 8.302 13.878 -0.1930 0.3994 -0.2994 5341TIP3 H181128 10.800 8.322 13.842 0.0429 -0.1723 -1.2095 5341TIP3 H281129 10.867 8.258 13.961 -0.7379 1.9374 0.4417 5342TIP3 OH281130 3.426 9.875 10.703 -0.5360 0.0802 0.3702 5342TIP3 H181131 3.387 9.866 10.790 -3.1302 0.4627 -0.6840 5342TIP3 H281132 3.483 9.952 10.710 0.7399 -0.9260 2.1478 5343TIP3 OH281133 8.377 11.218 1.417 -0.0784 -0.0937 -0.2964 5343TIP3 H181134 8.390 11.168 1.337 -2.7915 1.6067 -1.9480 5343TIP3 H281135 8.416 11.304 1.399 -0.3233 0.1747 0.3982 5344TIP3 OH281136 12.015 6.984 0.044 -0.0082 -0.3364 0.4100 5344TIP3 H181137 11.983 6.905 0.088 -0.8548 -0.4483 -0.3697 5344TIP3 H281138 12.039 6.955 14.190 1.6429 -0.1114 0.7695 5345TIP3 OH281139 9.320 1.974 13.503 -0.3551 -0.1333 -0.2815 5345TIP3 H181140 9.299 1.891 13.545 -2.2127 0.1922 -0.4494 5345TIP3 H281141 9.234 2.015 13.489 0.3128 0.6094 -2.6441 5346TIP3 OH281142 6.609 7.732 2.198 0.6213 0.3019 0.0136 5346TIP3 H181143 6.559 7.810 2.220 0.4745 0.1114 0.3771 5346TIP3 H281144 6.585 7.669 2.266 -0.0999 -0.4160 -0.8757 5347TIP3 OH281145 8.761 4.170 12.894 0.0826 0.7294 0.3230 5347TIP3 H181146 8.688 4.165 12.955 0.3550 -0.3799 0.5820 5347TIP3 H281147 8.737 4.109 12.824 0.5588 0.6830 0.1992 5348TIP3 OH281148 2.162 6.296 12.595 0.1853 0.0069 -0.5185 5348TIP3 H181149 2.138 6.340 12.514 1.1894 -1.0846 -1.4570 5348TIP3 H281150 2.246 6.334 12.620 -0.2803 0.5808 0.2209 5349TIP3 OH281151 12.250 0.127 4.623 0.2402 0.0086 -0.2620 5349TIP3 H181152 0.062 0.151 4.566 0.5433 -0.5807 -0.1358 5349TIP3 H281153 12.237 0.034 4.606 -1.0867 0.3017 -0.9509 5350TIP3 OH281154 5.912 7.465 3.592 0.4498 -0.2571 -0.2254 5350TIP3 H181155 5.826 7.423 3.593 0.3050 0.0138 -1.2180 5350TIP3 H281156 5.968 7.404 3.544 0.7963 -0.3724 0.3068 5351TIP3 OH281157 5.309 12.107 8.895 -0.5321 -0.0738 -0.3949 5351TIP3 H181158 5.339 12.037 8.836 0.6661 0.0547 0.0271 5351TIP3 H281159 5.258 12.061 8.962 -2.5787 -0.1325 -1.9157 5352TIP3 OH281160 11.247 8.934 11.051 -0.5047 -0.0892 -0.0590 5352TIP3 H181161 11.333 8.934 11.092 -0.2043 0.3223 -0.6832 5352TIP3 H281162 11.205 8.854 11.084 0.5053 -0.8549 -0.5736 5353TIP3 OH281163 3.580 1.828 2.293 0.3021 -0.2286 0.7556 5353TIP3 H181164 3.584 1.740 2.256 1.0576 0.2281 -0.2927 5353TIP3 H281165 3.666 1.842 2.333 1.2474 1.0511 -1.5581 5354TIP3 OH281166 9.832 2.009 0.182 -0.5055 -0.2397 0.1485 5354TIP3 H181167 9.796 1.935 0.133 -0.7271 -0.7683 1.0782 5354TIP3 H281168 9.927 1.999 0.175 -0.5322 -0.2244 -0.2818 5355TIP3 OH281169 7.454 10.698 2.091 -0.0648 0.2176 0.1156 5355TIP3 H181170 7.532 10.674 2.040 0.7587 -0.2083 1.5297 5355TIP3 H281171 7.461 10.646 2.171 -1.2243 1.0304 0.7699 5356TIP3 OH281172 11.762 8.630 0.565 -0.1821 0.5017 0.1579 5356TIP3 H181173 11.690 8.689 0.543 -0.6762 -0.3804 -0.6752 5356TIP3 H281174 11.721 8.544 0.573 1.0441 -0.4056 -2.3875 5357TIP3 OH281175 2.340 4.693 0.355 -0.1550 -0.2133 -0.0449 5357TIP3 H181176 2.260 4.641 0.343 -0.5652 0.5333 -0.6331 5357TIP3 H281177 2.398 4.664 0.284 0.2804 -1.0722 0.6466 5358TIP3 OH281178 10.233 3.493 9.266 -0.0183 0.7482 -0.1382 5358TIP3 H181179 10.192 3.409 9.249 0.4026 0.4782 0.1578 5358TIP3 H281180 10.260 3.488 9.358 0.2072 1.1202 -0.1823 5359TIP3 OH281181 12.062 6.298 13.871 -0.3441 0.4000 -0.2671 5359TIP3 H181182 12.157 6.293 13.857 -0.4327 -2.5489 -0.5378 5359TIP3 H281183 12.027 6.330 13.788 0.3592 0.9396 -0.3647 5360TIP3 OH281184 4.714 0.604 2.610 -0.0890 -0.5714 -0.4592 5360TIP3 H181185 4.772 0.572 2.679 -1.4804 -1.7327 0.2344 5360TIP3 H281186 4.685 0.525 2.564 0.4248 0.1434 -2.1034 5361TIP3 OH281187 1.985 5.021 0.802 0.0511 0.1601 -0.0968 5361TIP3 H181188 1.956 4.945 0.853 0.0797 -0.4511 -0.9688 5361TIP3 H281189 1.922 5.026 0.729 0.9502 0.0363 -0.8966 5362TIP3 OH281190 10.073 1.657 9.399 0.4063 0.0547 -0.3812 5362TIP3 H181191 10.017 1.731 9.376 -0.5767 -1.0283 -1.6574 5362TIP3 H281192 10.129 1.645 9.322 1.5198 0.3113 0.3681 5363TIP3 OH281193 6.056 5.205 14.161 -0.4178 -0.0152 -0.4249 5363TIP3 H181194 6.068 5.111 14.177 -0.8003 -0.0515 -0.3350 5363TIP3 H281195 6.122 5.227 14.095 0.6999 -0.0155 0.6653 5364TIP3 OH281196 2.573 10.715 9.028 -0.0210 -0.4258 0.7526 5364TIP3 H181197 2.588 10.733 8.935 2.1264 0.8393 1.2947 5364TIP3 H281198 2.634 10.644 9.048 0.5210 0.2321 1.4872 5365TIP3 OH281199 10.544 4.975 4.279 -0.0169 0.6088 -0.1290 5365TIP3 H181200 10.554 4.946 4.188 0.4733 -1.1257 0.4396 5365TIP3 H281201 10.625 4.949 4.322 -0.4136 1.0310 0.9045 5366TIP3 OH281202 5.289 0.475 12.658 0.2285 0.2108 0.0804 5366TIP3 H181203 5.238 0.405 12.617 0.7054 0.3939 -0.8528 5366TIP3 H281204 5.248 0.556 12.626 0.0302 0.3647 0.7067 5367TIP3 OH281205 0.522 3.625 8.601 0.2591 -0.6142 0.1726 5367TIP3 H181206 0.518 3.720 8.592 2.1958 -0.5473 -0.4118 5367TIP3 H281207 0.430 3.598 8.606 -0.3370 1.3641 1.5400 5368TIP3 OH281208 6.749 8.238 2.554 -0.2276 0.0557 0.2803 5368TIP3 H181209 6.798 8.205 2.479 -0.0522 -0.4019 0.5952 5368TIP3 H281210 6.813 8.244 2.624 -0.5562 -0.2955 0.6191 5369TIP3 OH281211 6.252 0.412 4.421 0.6363 -0.2994 -0.4511 5369TIP3 H181212 6.198 0.401 4.499 0.2906 -1.2291 -0.8082 5369TIP3 H281213 6.196 0.456 4.358 0.6166 -0.3744 -0.4861 5370TIP3 OH281214 10.291 0.407 11.186 -0.8477 -0.9175 0.5272 5370TIP3 H181215 10.216 0.385 11.241 -2.3401 0.1641 -0.9584 5370TIP3 H281216 10.252 0.436 11.103 1.1976 0.6852 0.0530 5371TIP3 OH281217 11.237 9.815 9.496 0.1839 -0.4052 -0.0216 5371TIP3 H181218 11.208 9.889 9.549 2.1354 -0.4566 1.2088 5371TIP3 H281219 11.185 9.741 9.527 1.3850 -0.4698 2.0456 5372TIP3 OH281220 1.528 7.135 12.525 0.7132 -0.1055 -0.7278 5372TIP3 H181221 1.448 7.134 12.473 -1.2841 -2.0723 2.1021 5372TIP3 H281222 1.515 7.206 12.588 -0.8094 -2.8313 2.3067 5373TIP3 OH281223 6.073 0.609 13.733 0.1786 0.0967 -0.3539 5373TIP3 H181224 6.159 0.567 13.725 0.7506 1.1342 0.0273 5373TIP3 H281225 6.024 0.581 13.656 -0.1695 -2.7603 0.7936 5374TIP3 OH281226 6.659 8.550 3.534 0.4871 0.6573 0.0526 5374TIP3 H181227 6.618 8.521 3.617 -1.7964 -2.0846 -1.8218 5374TIP3 H281228 6.752 8.557 3.555 -0.0945 0.9750 3.0732 5375TIP3 OH281229 9.892 0.369 11.485 -0.2219 0.2731 0.0196 5375TIP3 H181230 9.926 0.330 11.404 -0.5792 2.1753 -1.1147 5375TIP3 H281231 9.964 0.358 11.548 1.0416 0.8587 -1.2539 5376TIP3 OH281232 3.541 1.270 12.987 0.2767 0.0665 -0.5048 5376TIP3 H181233 3.506 1.252 12.899 2.6416 -0.3641 -1.4537 5376TIP3 H281234 3.624 1.222 12.989 0.2061 -0.0758 2.0743 5377TIP3 OH281235 8.532 4.177 11.857 0.1427 -0.0701 -0.5640 5377TIP3 H181236 8.595 4.108 11.836 0.4041 0.6061 -2.0739 5377TIP3 H281237 8.474 4.182 11.781 -1.5495 -0.4248 0.6404 5378TIP3 OH281238 1.453 6.065 0.778 -0.3202 -0.1098 -0.4449 5378TIP3 H181239 1.411 6.038 0.696 0.8674 -0.2745 -1.0236 5378TIP3 H281240 1.398 6.027 0.846 -0.6121 -1.0807 -1.1923 5379TIP3 OH281241 12.105 4.061 10.429 0.0675 0.3252 -0.4531 5379TIP3 H181242 12.127 4.072 10.522 1.3466 0.3195 -0.7406 5379TIP3 H281243 12.090 3.968 10.418 2.1864 -0.0341 -0.6952 5380TIP3 OH281244 6.678 4.467 2.328 -0.3965 -0.1681 0.8911 5380TIP3 H181245 6.624 4.396 2.362 -0.1615 0.0432 1.7245 5380TIP3 H281246 6.740 4.486 2.398 -0.2701 0.6643 0.5673 5381TIP3 OH281247 6.950 7.902 2.244 0.1905 -0.0669 -0.3176 5381TIP3 H181248 7.037 7.937 2.229 0.9142 -0.6179 2.0111 5381TIP3 H281249 6.895 7.978 2.262 0.3000 0.2520 -1.3336 5382TIP3 OH281250 2.752 4.976 13.151 -0.5610 0.0022 0.1185 5382TIP3 H181251 2.736 5.059 13.107 0.0312 0.3041 0.4606 5382TIP3 H281252 2.798 4.923 13.085 0.9793 0.7078 0.5683 5383TIP3 OH281253 6.497 11.092 14.077 -0.4012 0.0048 -0.0682 5383TIP3 H181254 6.423 11.044 14.111 -0.4712 1.3837 1.8942 5383TIP3 H281255 6.563 11.025 14.057 -2.1274 -1.2452 -1.9543 5384TIP3 OH281256 9.123 4.969 1.560 0.4652 0.1546 -0.5727 5384TIP3 H181257 9.068 5.047 1.572 0.4152 0.1107 -0.5241 5384TIP3 H281258 9.179 4.968 1.637 -1.6900 -1.6642 1.0848 5385TIP3 OH281259 7.020 5.879 0.715 0.4543 0.0955 -0.7976 5385TIP3 H181260 7.005 5.844 0.802 0.8057 -0.9589 -1.1459 5385TIP3 H281261 7.047 5.969 0.729 -0.0007 0.0895 0.1517 5386TIP3 OH281262 7.388 12.067 10.226 0.5272 -1.0044 0.4114 5386TIP3 H181263 7.426 12.153 10.244 -0.3771 -0.5839 0.3857 5386TIP3 H281264 7.344 12.042 10.307 0.1385 -1.0878 0.1820 5387TIP3 OH281265 9.528 11.277 2.396 -0.4170 0.2516 0.4520 5387TIP3 H181266 9.454 11.236 2.352 0.2879 0.2580 -0.8049 5387TIP3 H281267 9.562 11.340 2.331 -1.4327 2.8546 2.2547 5388TIP3 OH281268 4.312 2.903 1.056 0.8160 -0.6878 -0.0591 5388TIP3 H181269 4.343 2.993 1.051 0.1557 -0.2715 2.0749 5388TIP3 H281270 4.391 2.851 1.067 1.1250 -0.2508 -0.2015 5389TIP3 OH281271 1.059 2.194 10.085 0.1477 -0.3500 -0.0461 5389TIP3 H181272 0.996 2.144 10.034 0.2864 0.2724 -0.8488 5389TIP3 H281273 1.069 2.144 10.166 -2.8130 0.4848 0.9704 5390TIP3 OH281274 11.966 0.357 12.593 0.0237 0.3262 0.7029 5390TIP3 H181275 11.966 0.450 12.572 1.8116 0.3458 0.6451 5390TIP3 H281276 11.976 0.313 12.509 -1.2108 0.0546 0.6884 5391TIP3 OH281277 7.845 11.217 0.435 -0.0349 -0.2408 0.0263 5391TIP3 H181278 7.753 11.245 0.441 -0.3441 -1.3426 0.7531 5391TIP3 H281279 7.881 11.235 0.522 0.7866 1.2456 -0.5800 5392TIP3 OH281280 1.059 4.477 3.358 -0.3577 -0.1378 0.3445 5392TIP3 H181281 1.041 4.548 3.420 -1.8231 0.4091 -0.6300 5392TIP3 H281282 1.094 4.521 3.281 -1.5707 -0.3929 -0.3858 5393TIP3 OH281283 8.425 0.883 10.070 -0.7305 0.1774 0.3914 5393TIP3 H181284 8.430 0.791 10.096 -1.7053 0.8014 3.1233 5393TIP3 H281285 8.335 0.895 10.041 -1.2259 0.6774 2.0333 5394TIP3 OH281286 11.653 1.704 3.643 -0.4178 -0.2670 -0.2708 5394TIP3 H181287 11.569 1.740 3.615 -0.8393 -0.6207 0.4930 5394TIP3 H281288 11.677 1.642 3.573 1.0880 2.5020 -2.4008 5395TIP3 OH281289 3.117 12.206 9.855 0.2251 -0.2843 -0.6418 5395TIP3 H181290 3.147 0.008 9.920 -0.1495 0.3771 -1.1055 5395TIP3 H281291 3.193 12.190 9.800 0.7107 -1.2704 0.2642 5396TIP3 OH281292 7.592 3.492 2.747 0.5332 -0.0036 -0.5327 5396TIP3 H181293 7.604 3.549 2.671 -0.0583 -1.4203 -1.7401 5396TIP3 H281294 7.673 3.441 2.751 0.2142 -0.5313 -0.7497 5397TIP3 OH281295 1.483 0.678 14.121 0.7593 -0.0204 -0.3458 5397TIP3 H181296 1.521 0.697 14.035 -0.0363 0.3667 -0.6284 5397TIP3 H281297 1.447 0.762 14.150 0.8699 -0.1875 0.2937 5398TIP3 OH281298 0.057 3.984 0.309 0.7527 -0.2541 0.3974 5398TIP3 H181299 0.007 3.907 0.284 1.6688 -0.4106 -1.1339 5398TIP3 H281300 0.113 4.001 0.233 1.7046 0.9738 1.3336 5399TIP3 OH281301 5.130 10.347 4.977 0.9576 0.2044 0.3829 5399TIP3 H181302 5.055 10.355 5.037 1.2009 -0.4859 0.7904 5399TIP3 H281303 5.206 10.338 5.034 1.2123 -0.2914 -0.0237 5400TIP3 OH281304 7.355 8.261 10.184 -0.3731 -0.2312 0.1003 5400TIP3 H181305 7.331 8.179 10.226 -2.5395 0.3563 0.1363 5400TIP3 H281306 7.396 8.313 10.253 2.0268 -1.6159 -0.1813 5401TIP3 OH281307 11.626 10.678 9.394 0.0531 -0.3490 -0.2094 5401TIP3 H181308 11.547 10.625 9.396 1.4925 -2.7731 -2.0950 5401TIP3 H281309 11.653 10.679 9.302 2.0307 0.6685 0.3142 5402TIP3 OH281310 0.745 3.324 3.384 0.3972 0.3074 0.0041 5402TIP3 H181311 0.796 3.330 3.304 1.7206 -1.6853 0.6461 5402TIP3 H281312 0.809 3.322 3.454 -0.6745 0.4053 1.0221 5403TIP3 OH281313 1.878 9.869 12.362 0.0475 -0.3462 0.5275 5403TIP3 H181314 1.866 9.911 12.447 0.3860 -1.2533 1.0413 5403TIP3 H281315 1.819 9.917 12.304 -0.3145 0.1890 1.3019 5404TIP3 OH281316 7.508 3.679 3.364 -0.3675 0.0649 0.4083 5404TIP3 H181317 7.449 3.748 3.395 1.1402 0.9698 1.4302 5404TIP3 H281318 7.453 3.601 3.357 -2.7722 1.7695 -3.1710 5405TIP3 OH281319 5.997 12.242 12.414 -0.6288 -0.0994 -0.0019 5405TIP3 H181320 5.938 12.200 12.477 0.2607 -1.6659 -0.1646 5405TIP3 H281321 5.989 12.190 12.334 -0.3675 0.7643 -0.6082 5406TIP3 OH281322 0.489 0.635 14.118 -0.3624 -0.2500 0.1975 5406TIP3 H181323 0.568 0.605 14.163 -0.4918 0.1190 0.6697 5406TIP3 H281324 0.441 0.554 14.098 1.2859 -0.7393 -2.3314 5407TIP3 OH281325 4.226 4.161 9.537 0.3676 -0.3740 0.3709 5407TIP3 H181326 4.139 4.139 9.504 0.5133 1.7596 -1.7307 5407TIP3 H281327 4.210 4.196 9.625 -0.9797 0.2907 -0.1053 5408TIP3 OH281328 8.067 1.513 13.481 0.5388 0.6052 0.2053 5408TIP3 H181329 8.101 1.456 13.551 -0.3717 -0.3762 -0.1259 5408TIP3 H281330 8.023 1.453 13.421 0.4093 1.5637 -0.6718 5409TIP3 OH281331 11.281 6.999 4.984 0.4644 -0.2070 0.0570 5409TIP3 H181332 11.351 7.056 5.016 -0.1093 1.2192 -1.1112 5409TIP3 H281333 11.323 6.947 4.915 1.0344 -1.3978 1.2496 5410TIP3 OH281334 7.549 6.823 5.546 0.1014 0.9172 -0.1163 5410TIP3 H181335 7.530 6.916 5.535 1.6852 1.2531 -0.2396 5410TIP3 H281336 7.608 6.802 5.474 -1.1750 -0.5046 -0.8053 5411TIP3 OH281337 0.210 11.421 4.025 -0.2644 -0.3322 0.4548 5411TIP3 H181338 0.279 11.397 4.087 0.8144 -0.5828 -0.8123 5411TIP3 H281339 0.204 11.348 3.964 0.9189 1.1858 -1.6141 5412TIP3 OH281340 5.467 7.763 0.390 -0.9340 -0.0567 -0.4837 5412TIP3 H181341 5.560 7.757 0.410 -0.3635 -0.0254 -2.7871 5412TIP3 H281342 5.426 7.696 0.444 0.7565 -1.7229 -1.1619 5413TIP3 OH281343 11.632 3.447 2.600 -0.1511 -0.4005 0.6129 5413TIP3 H181344 11.621 3.518 2.663 -1.6707 0.0062 -0.0615 5413TIP3 H281345 11.603 3.483 2.517 1.1175 -1.1638 -0.1967 5414TIP3 OH281346 5.789 10.838 3.347 -0.6339 0.2667 0.4049 5414TIP3 H181347 5.728 10.903 3.311 -2.0825 0.3644 2.8526 5414TIP3 H281348 5.856 10.890 3.390 0.8506 0.1415 -1.6314 5415TIP3 OH281349 11.074 4.607 4.745 0.1042 0.1172 -0.0570 5415TIP3 H181350 11.001 4.666 4.765 0.2860 -0.1024 1.3792 5415TIP3 H281351 11.107 4.638 4.661 -1.1619 0.6917 -0.3791 5416TIP3 OH281352 8.831 9.066 10.417 -0.4203 -0.5942 -0.3139 5416TIP3 H181353 8.775 9.065 10.339 -3.3523 -1.1918 1.6307 5416TIP3 H281354 8.795 9.136 10.471 1.2223 -0.5200 0.7611 5417TIP3 OH281355 3.701 8.988 9.722 0.0875 0.4970 -0.0641 5417TIP3 H181356 3.793 9.012 9.711 -0.0682 0.7954 -0.8191 5417TIP3 H281357 3.701 8.892 9.716 0.0934 0.5683 -2.6183 5418TIP3 OH281358 7.187 0.351 3.561 -0.3940 -0.1476 0.0045 5418TIP3 H181359 7.157 0.304 3.483 -0.4913 0.5643 -0.3940 5418TIP3 H281360 7.107 0.365 3.612 -0.3871 -0.2755 0.0511 5419TIP3 OH281361 5.121 0.689 13.014 0.0664 0.3217 -0.3912 5419TIP3 H181362 5.169 0.624 12.962 0.3850 0.0666 0.2076 5419TIP3 H281363 5.161 0.773 12.990 1.7542 -0.0039 1.0503 5420TIP3 OH281364 1.167 1.624 13.556 0.0638 -0.0032 0.0470 5420TIP3 H181365 1.095 1.648 13.498 0.0016 -0.8574 -0.2427 5420TIP3 H281366 1.231 1.581 13.499 -0.1862 -1.2413 0.6678 5421TIP3 OH281367 3.585 8.492 10.521 -0.9198 0.1070 -0.6442 5421TIP3 H181368 3.675 8.461 10.514 -1.4998 -1.7912 -0.1418 5421TIP3 H281369 3.563 8.523 10.433 0.1808 0.5197 -0.7866 5422TIP3 OH281370 7.993 9.119 2.806 0.1145 0.0193 -0.2298 5422TIP3 H181371 8.050 9.049 2.839 -0.3907 -0.1239 0.3617 5422TIP3 H281372 8.023 9.135 2.717 0.8029 -0.3484 -0.0708 5423TIP3 OH281373 8.447 8.789 0.467 0.3809 0.4063 0.1229 5423TIP3 H181374 8.484 8.876 0.481 -0.9494 1.3023 -1.5816 5423TIP3 H281375 8.356 8.805 0.441 0.0211 -1.5010 0.0690 5424TIP3 OH281376 6.645 5.745 2.611 -0.6853 0.1341 0.1771 5424TIP3 H181377 6.636 5.838 2.589 -0.8338 0.1073 0.1250 5424TIP3 H281378 6.564 5.705 2.580 -0.8097 0.0608 0.5862 5425TIP3 OH281379 7.518 9.146 10.620 -0.0705 0.2970 -0.1806 5425TIP3 H181380 7.539 9.106 10.704 -2.3387 2.4075 1.5069 5425TIP3 H281381 7.592 9.205 10.603 0.3902 -0.1221 0.3295 5426TIP3 OH281382 12.028 1.101 1.163 -0.1948 -0.0944 -0.0033 5426TIP3 H181383 12.075 1.174 1.123 -0.3838 -0.3696 -0.7452 5426TIP3 H281384 11.938 1.134 1.175 0.0072 0.1963 0.7776 5427TIP3 OH281385 8.194 11.535 1.194 0.4232 0.3309 -0.5657 5427TIP3 H181386 8.112 11.486 1.194 0.2671 0.5779 -1.4687 5427TIP3 H281387 8.261 11.468 1.207 0.0896 0.1066 0.0189 5428TIP3 OH281388 12.009 3.164 10.263 0.0307 0.1145 0.4059 5428TIP3 H181389 11.966 3.078 10.259 0.1068 0.0941 0.0582 5428TIP3 H281390 12.053 3.173 10.179 -0.1036 0.5613 0.3816 5429TIP3 OH281391 11.803 0.792 12.911 0.1090 0.0220 -0.4198 5429TIP3 H181392 11.860 0.724 12.875 0.2370 0.7856 -1.7528 5429TIP3 H281393 11.860 0.868 12.921 0.1511 -0.2403 1.7998 5430TIP3 OH281394 8.965 3.659 13.218 0.0520 0.2741 0.0667 5430TIP3 H181395 8.951 3.675 13.312 -1.5562 0.0237 -0.1033 5430TIP3 H281396 8.896 3.710 13.175 -0.1380 -0.7721 -0.8987 5431TIP3 OH281397 8.903 5.541 0.662 0.2535 0.4736 0.6163 5431TIP3 H181398 8.862 5.525 0.747 1.2186 -0.8351 0.8532 5431TIP3 H281399 8.883 5.463 0.610 -0.4710 1.3248 -0.4447 5432TIP3 OH281400 10.089 8.446 1.552 -0.3327 0.6878 0.3833 5432TIP3 H181401 10.126 8.514 1.496 -1.2269 2.0941 1.4281 5432TIP3 H281402 10.165 8.403 1.591 0.2629 0.6263 -0.7913 5433TIP3 OH281403 0.580 3.949 0.735 0.4624 0.1399 0.8405 5433TIP3 H181404 0.599 3.855 0.731 -0.3891 -0.0655 1.1910 5433TIP3 H281405 0.552 3.972 0.646 -0.4793 -0.2224 1.0252 5434TIP3 OH281406 2.880 6.938 11.335 -0.4053 0.1661 0.0110 5434TIP3 H181407 2.892 6.872 11.404 -0.3515 -1.2701 -1.3102 5434TIP3 H281408 2.924 6.901 11.259 -0.0252 1.9467 -0.6816 5435TIP3 OH281409 3.340 2.727 5.231 0.0382 -0.3691 0.4943 5435TIP3 H181410 3.306 2.736 5.320 0.9083 0.7922 0.7305 5435TIP3 H281411 3.433 2.749 5.239 0.7223 -2.6524 -0.2763 5436TIP3 OH281412 0.133 1.483 12.360 0.2008 -0.4052 0.5103 5436TIP3 H181413 0.063 1.548 12.361 -1.0385 -1.7014 0.9513 5436TIP3 H281414 0.131 1.446 12.272 1.9063 1.1527 -0.2323 5437TIP3 OH281415 3.274 10.209 12.777 -0.1200 -0.4846 -0.1646 5437TIP3 H181416 3.190 10.254 12.775 -0.0616 -0.3766 -0.1929 5437TIP3 H281417 3.339 10.279 12.784 -0.1314 -0.6559 2.2252 5438TIP3 OH281418 1.215 4.188 3.600 -0.2840 0.4369 -0.3667 5438TIP3 H181419 1.192 4.213 3.689 -0.1380 -0.8167 0.0317 5438TIP3 H281420 1.310 4.203 3.594 -0.1541 -0.2324 -0.0500 5439TIP3 OH281421 4.226 0.741 11.303 0.4885 -0.0957 0.4035 5439TIP3 H181422 4.270 0.704 11.379 -0.6551 -0.7180 0.7859 5439TIP3 H281423 4.296 0.760 11.240 1.5059 0.8276 1.7611 5440TIP3 OH281424 5.056 11.803 13.039 0.2446 -0.4352 -0.1988 5440TIP3 H181425 5.094 11.762 13.117 -1.7720 -0.8999 0.6230 5440TIP3 H281426 5.003 11.876 13.074 -0.6828 -0.6393 -1.1112 5441TIP3 OH281427 8.801 7.432 11.053 0.1462 0.6618 0.2520 5441TIP3 H181428 8.853 7.466 11.126 -2.1345 1.2497 1.7096 5441TIP3 H281429 8.839 7.474 10.975 0.9202 2.2201 1.3983 5442TIP3 OH281430 0.213 3.757 10.232 0.8973 0.3498 -1.2834 5442TIP3 H181431 0.136 3.721 10.189 0.6395 -0.7594 0.0464 5442TIP3 H281432 0.185 3.844 10.260 -0.1776 -0.3401 -0.1012 5443TIP3 OH281433 6.858 7.979 0.627 0.0739 -0.1080 -0.0143 5443TIP3 H181434 6.829 8.002 0.715 1.2244 0.0861 0.3232 5443TIP3 H281435 6.918 7.905 0.640 -0.3902 -0.6195 -0.7151 5444TIP3 OH281436 4.382 3.854 2.821 -0.4230 -0.5568 -0.1719 5444TIP3 H181437 4.364 3.937 2.864 -1.0933 -0.9073 0.2464 5444TIP3 H281438 4.327 3.854 2.742 -0.2862 -0.5242 -0.2672 5445TIP3 OH281439 9.080 4.507 13.124 -0.1291 -0.2337 -0.2753 5445TIP3 H181440 9.077 4.448 13.199 2.9159 -0.5527 -0.2717 5445TIP3 H281441 8.999 4.490 13.076 -1.2107 -1.4415 1.8631 5446TIP3 OH281442 7.931 7.602 1.306 0.0073 -0.0486 0.0300 5446TIP3 H181443 7.838 7.618 1.295 0.2342 2.1228 0.8104 5446TIP3 H281444 7.971 7.634 1.225 0.0953 -1.1053 -0.3642 5447TIP3 OH281445 2.021 5.475 13.900 0.2053 0.0047 0.0949 5447TIP3 H181446 2.041 5.505 13.812 0.8111 -1.0625 -0.1400 5447TIP3 H281447 1.992 5.554 13.946 -0.0137 0.5906 -1.0184 5448TIP3 OH281448 10.412 4.345 14.085 -0.0659 0.5029 0.2019 5448TIP3 H181449 10.403 4.259 14.126 0.8416 0.7252 0.9093 5448TIP3 H281450 10.502 4.346 14.051 -0.0774 1.1550 0.1731 5449TIP3 OH281451 6.505 11.893 10.334 -0.1767 0.0369 -0.1805 5449TIP3 H181452 6.589 11.851 10.314 0.2276 1.1353 -0.9010 5449TIP3 H281453 6.524 11.949 10.409 -0.2409 0.3309 -0.3810 5450TIP3 OH281454 11.802 11.337 9.909 0.3097 -0.1352 0.0234 5450TIP3 H181455 11.858 11.414 9.899 0.4201 -0.2933 -0.5913 5450TIP3 H281456 11.741 11.361 9.978 -0.4308 0.9647 -0.9842 5451TIP3 OH281457 10.257 4.802 3.083 0.1901 0.0975 -0.5510 5451TIP3 H181458 10.312 4.751 3.024 -1.6637 -0.4812 -1.8990 5451TIP3 H281459 10.217 4.737 3.142 -0.8415 0.1697 -1.1410 5452TIP3 OH281460 11.945 0.391 3.081 0.3074 -0.1502 -0.5466 5452TIP3 H181461 12.035 0.423 3.079 0.7253 -1.0798 1.0347 5452TIP3 H281462 11.946 0.312 3.027 0.2341 0.3040 -1.2132 5453TIP3 OH281463 0.916 3.262 4.548 0.0007 -0.7211 -0.2055 5453TIP3 H181464 0.933 3.350 4.582 0.9903 -0.8037 -0.4648 5453TIP3 H281465 0.850 3.226 4.606 -1.5332 0.7348 -0.9491 5454TIP3 OH281466 8.331 2.051 1.370 0.3782 0.3388 -0.0862 5454TIP3 H181467 8.422 2.065 1.346 0.9722 0.0713 1.8627 5454TIP3 H281468 8.327 2.071 1.463 -1.4238 -0.2554 0.0057 5455TIP3 OH281469 11.862 9.684 10.297 -0.1544 -0.0830 0.8633 5455TIP3 H181470 11.933 9.625 10.322 -0.9628 -1.3407 0.3595 5455TIP3 H281471 11.889 9.718 10.212 -0.1715 -0.6267 0.6306 5456TIP3 OH281472 6.722 3.904 8.857 -0.2172 0.3112 -0.2788 5456TIP3 H181473 6.766 3.821 8.879 -0.2584 0.4604 0.4091 5456TIP3 H281474 6.653 3.878 8.796 1.1266 0.1467 -1.8017 5457TIP3 OH281475 11.032 11.098 4.298 -0.6965 -0.8749 0.3736 5457TIP3 H181476 11.099 11.073 4.235 -1.5055 -0.4261 -0.7121 5457TIP3 H281477 11.019 11.192 4.283 -1.7786 -1.0200 0.3367 5458TIP3 OH281478 7.053 10.485 10.029 -0.6672 0.2055 0.0955 5458TIP3 H181479 7.014 10.471 10.116 -0.4207 1.7556 0.4729 5458TIP3 H281480 7.035 10.576 10.008 0.9963 0.4091 -0.6248 5459TIP3 OH281481 2.461 7.582 13.962 -0.3630 -0.2047 0.1795 5459TIP3 H181482 2.457 7.511 13.899 -0.1252 0.6915 -0.8747 5459TIP3 H281483 2.491 7.657 13.912 2.4828 -0.0638 1.8885 5460TIP3 OH281484 5.112 1.255 9.985 -0.2648 -0.1200 0.3245 5460TIP3 H181485 5.115 1.160 10.001 2.0306 0.1282 1.8816 5460TIP3 H281486 5.046 1.287 10.046 1.1394 -0.4396 2.1372 5461TIP3 OH281487 6.521 5.226 9.664 0.6340 0.1349 -0.1737 5461TIP3 H181488 6.516 5.141 9.708 -0.8657 0.6738 0.7547 5461TIP3 H281489 6.614 5.244 9.656 1.0311 -2.0992 -1.4002 5462TIP3 OH281490 6.549 4.708 1.946 0.2330 0.0107 0.7964 5462TIP3 H181491 6.621 4.755 1.904 -1.6387 2.4056 0.0348 5462TIP3 H281492 6.576 4.699 2.037 2.6496 -1.7089 0.0139 5463TIP3 OH281493 11.650 1.920 11.603 -0.6300 0.1526 -0.0844 5463TIP3 H181494 11.640 1.927 11.697 0.7011 -0.0456 0.0957 5463TIP3 H281495 11.567 1.883 11.572 -1.4401 1.1353 0.8738 5464TIP3 OH281496 2.493 8.799 3.459 -0.1537 -0.2106 0.5092 5464TIP3 H181497 2.461 8.879 3.416 2.5671 2.1416 2.4723 5464TIP3 H281498 2.413 8.749 3.477 -2.0861 2.2760 -0.4266 5465TIP3 OH281499 10.812 9.987 9.032 0.6848 -1.0592 0.4301 5465TIP3 H181500 10.791 10.013 9.122 2.1020 0.0674 0.4748 5465TIP3 H281501 10.816 10.069 8.984 -0.2381 -1.6708 -0.7257 5466TIP3 OH281502 4.849 3.613 1.189 -0.9501 0.1407 0.2541 5466TIP3 H181503 4.878 3.522 1.189 0.9549 0.7090 -0.8894 5466TIP3 H281504 4.892 3.652 1.265 -0.6901 0.4004 -0.0246 5467TIP3 OH281505 9.277 11.492 13.903 -0.3849 -0.6667 0.3631 5467TIP3 H181506 9.206 11.428 13.894 0.1860 -1.6632 2.2141 5467TIP3 H281507 9.266 11.552 13.830 -2.0328 -1.8573 -0.4197 5468TIP3 OH281508 6.907 11.382 9.699 -0.0080 0.3063 -0.1844 5468TIP3 H181509 6.971 11.323 9.658 0.2424 0.3639 0.1201 5468TIP3 H281510 6.950 11.412 9.779 0.7241 2.5006 -1.3180 5469TIP3 OH281511 7.992 1.650 14.044 -0.9368 -0.1999 0.5625 5469TIP3 H181512 8.019 1.591 13.974 -0.1876 -0.0583 0.7253 5469TIP3 H281513 8.050 1.628 14.117 0.7958 2.1178 -0.0090 5470TIP3 OH281514 5.963 6.384 3.874 0.0371 -0.5134 0.2878 5470TIP3 H181515 5.910 6.394 3.953 0.7174 -1.0955 0.8309 5470TIP3 H281516 6.053 6.386 3.905 0.4096 1.4181 -0.7257 5471TIP3 OH281517 2.772 9.081 0.560 0.3234 0.2785 0.4849 5471TIP3 H181518 2.722 9.006 0.526 0.4784 0.3220 0.1565 5471TIP3 H281519 2.719 9.157 0.536 0.6650 0.3399 -0.0735 5472TIP3 OH281520 1.549 9.490 0.898 0.6086 0.3944 0.1469 5472TIP3 H181521 1.605 9.412 0.908 1.5669 1.1503 1.0245 5472TIP3 H281522 1.611 9.563 0.897 -0.3669 1.3107 1.6776 5473TIP3 OH281523 6.354 8.965 9.535 0.0707 0.4192 0.3044 5473TIP3 H181524 6.337 9.047 9.489 1.7220 1.1618 0.9495 5473TIP3 H281525 6.345 8.988 9.628 -0.6147 -0.4264 0.4635 5474TIP3 OH281526 9.680 11.550 3.009 0.2216 -0.3021 0.3355 5474TIP3 H181527 9.720 11.561 3.096 0.7389 3.3485 -0.1774 5474TIP3 H281528 9.590 11.523 3.027 0.1701 0.8258 2.1119 5475TIP3 OH281529 7.207 6.940 0.779 -0.3776 -0.0776 0.3550 5475TIP3 H181530 7.207 6.985 0.863 0.2530 1.8501 -0.6239 5475TIP3 H281531 7.300 6.931 0.757 -0.5322 1.3912 -1.0879 5476TIP3 OH281532 4.344 9.001 13.320 -0.3361 -0.3309 0.5892 5476TIP3 H181533 4.275 8.938 13.339 -0.1895 -0.6137 0.1836 5476TIP3 H281534 4.358 8.995 13.226 -0.7489 0.7457 0.4392 5477TIP3 OH281535 10.682 12.132 4.854 0.5023 -0.0078 -0.3717 5477TIP3 H181536 10.704 12.197 4.921 -0.6451 0.0566 -0.0431 5477TIP3 H281537 10.744 12.061 4.868 -0.0884 -0.2587 1.1454 5478TIP3 OH281538 0.940 2.752 13.311 -0.0702 0.7980 -0.2586 5478TIP3 H181539 0.960 2.845 13.297 1.7381 0.0984 -3.2357 5478TIP3 H281540 0.877 2.731 13.242 0.5568 -0.4597 -0.4631 5479TIP3 OH281541 9.241 10.988 11.264 -0.0767 -0.7128 1.0470 5479TIP3 H181542 9.271 10.939 11.186 0.7346 2.3169 -0.7023 5479TIP3 H281543 9.322 11.011 11.309 -0.0860 1.9549 -0.1375 5480TIP3 OH281544 10.782 11.268 0.837 -0.0712 0.0009 -0.0442 5480TIP3 H181545 10.813 11.356 0.813 0.1223 -0.3654 -1.2312 5480TIP3 H281546 10.718 11.283 0.906 -1.9375 1.3280 -1.9586 5481TIP3 OH281547 0.281 1.646 4.003 -0.7800 -0.1823 -0.3535 5481TIP3 H181548 0.212 1.582 4.022 -0.7019 -0.0968 0.2178 5481TIP3 H281549 0.283 1.650 3.907 -1.1288 -0.6621 -0.3876 5482TIP3 OH281550 6.250 5.075 13.783 -0.7501 0.3821 0.5722 5482TIP3 H181551 6.335 5.115 13.765 -0.3839 0.3804 2.1518 5482TIP3 H281552 6.269 4.998 13.837 -1.6894 -0.1646 0.1671 5483TIP3 OH281553 7.396 3.211 10.336 -0.7163 -0.0831 0.0589 5483TIP3 H181554 7.329 3.280 10.337 -0.0508 0.6212 -1.0203 5483TIP3 H281555 7.357 3.140 10.285 -0.4881 0.5193 -0.9892 5484TIP3 OH281556 11.197 8.562 11.393 0.3297 -0.0010 0.0481 5484TIP3 H181557 11.218 8.641 11.344 0.1892 -0.4335 -0.7287 5484TIP3 H281558 11.211 8.585 11.484 1.6708 0.4932 -0.2658 5485TIP3 OH281559 5.149 2.192 3.644 -0.5581 -0.4526 0.1806 5485TIP3 H181560 5.224 2.250 3.654 -0.2662 -0.8076 0.0724 5485TIP3 H281561 5.095 2.209 3.722 -0.7091 0.2858 -0.0780 5486TIP3 OH281562 5.053 9.491 13.387 -0.3194 0.0425 -0.0635 5486TIP3 H181563 5.083 9.419 13.330 -0.4688 -0.8998 1.0040 5486TIP3 H281564 4.959 9.475 13.397 -0.4512 0.7051 -0.2425 5487TIP3 OH281565 12.151 1.894 0.395 0.3215 -0.6848 0.0779 5487TIP3 H181566 12.123 1.947 0.470 -1.1625 -1.7449 0.3239 5487TIP3 H281567 12.185 1.814 0.435 -0.2685 -1.1621 -0.3708 5488TIP3 OH281568 6.936 1.296 1.447 -0.1840 -0.6838 -0.0511 5488TIP3 H181569 6.934 1.316 1.541 0.7120 0.3489 -0.2342 5488TIP3 H281570 6.893 1.371 1.406 -1.0151 -1.3648 -0.4389 5489TIP3 OH281571 6.765 3.694 2.541 0.4604 -0.0682 -0.1687 5489TIP3 H181572 6.822 3.709 2.466 -0.2179 -0.9231 -0.8756 5489TIP3 H281573 6.707 3.623 2.514 -0.6149 0.4388 0.7053 5490TIP3 OH281574 3.628 11.227 2.936 0.6079 0.0445 -0.1015 5490TIP3 H181575 3.722 11.244 2.945 0.5698 0.3565 -0.2835 5490TIP3 H281576 3.619 11.134 2.955 0.6848 0.4081 1.9068 5491TIP3 OH281577 6.028 5.534 3.374 0.2525 0.3688 0.3367 5491TIP3 H181578 6.094 5.531 3.304 0.9699 -0.0495 1.0137 5491TIP3 H281579 5.965 5.467 3.351 1.1378 -0.6110 0.7072 5492TIP3 OH281580 10.107 5.057 2.362 -0.2184 0.1412 0.3834 5492TIP3 H181581 10.194 5.073 2.400 -0.7333 2.0925 0.8686 5492TIP3 H281582 10.073 5.144 2.345 -1.6478 -0.6269 -0.8635 5493TIP3 OH281583 3.097 7.806 12.986 -0.1612 0.4843 -0.5598 5493TIP3 H181584 3.082 7.817 12.892 0.0383 -0.4987 -0.7201 5493TIP3 H281585 3.185 7.770 12.992 0.4835 2.0804 0.1199 5494TIP3 OH281586 7.081 8.019 12.476 -0.3167 0.4081 0.1934 5494TIP3 H181587 7.027 8.081 12.525 -2.0711 0.7374 -1.9870 5494TIP3 H281588 7.026 7.942 12.466 0.9229 -0.5899 0.7571 5495TIP3 OH281589 7.915 4.897 12.177 -0.4462 -0.3096 0.0627 5495TIP3 H181590 7.847 4.911 12.243 -0.9256 0.7267 -0.6312 5495TIP3 H281591 7.984 4.851 12.224 -0.6977 0.5739 1.3608 5496TIP3 OH281592 5.265 3.088 13.962 -0.3446 -0.5387 0.1064 5496TIP3 H181593 5.200 3.017 13.963 0.6862 -1.5157 1.2642 5496TIP3 H281594 5.273 3.112 13.870 -1.8170 -0.8918 -0.1333 5497TIP3 OH281595 3.033 2.287 10.953 0.7413 -0.2468 -0.3232 5497TIP3 H181596 2.938 2.304 10.952 0.7221 0.1865 2.2324 5497TIP3 H281597 3.072 2.366 10.916 0.1378 -0.1787 -0.8395 5498TIP3 OH281598 6.236 0.953 14.150 0.2426 0.5972 -0.0953 5498TIP3 H181599 6.144 0.980 14.144 -0.0657 0.4050 2.5016 5498TIP3 H281600 6.262 0.977 0.006 2.0771 -1.3290 -0.0375 5499TIP3 OH281601 4.283 0.021 3.722 -0.3580 -0.3537 -0.3532 5499TIP3 H181602 4.191 12.258 3.712 -0.1509 -0.9804 -0.7863 5499TIP3 H281603 4.295 0.094 3.661 -0.9540 0.7943 0.8683 5500TIP3 OH281604 5.630 6.317 4.337 0.0118 1.0600 -0.4997 5500TIP3 H181605 5.586 6.271 4.266 -2.5680 0.2647 1.4592 5500TIP3 H281606 5.656 6.247 4.398 0.8632 1.8210 0.0341 5501TIP3 OH281607 11.062 7.543 1.439 -0.0163 -0.4219 0.1737 5501TIP3 H181608 11.043 7.635 1.455 1.8638 -0.0704 0.6102 5501TIP3 H281609 10.976 7.500 1.441 -1.0416 1.4279 -1.0272 5502TIP3 OH281610 11.896 6.172 14.187 0.0311 0.3846 0.5097 5502TIP3 H181611 11.897 6.092 14.134 1.3370 -0.7730 2.1753 5502TIP3 H281612 11.987 6.184 14.215 0.0789 3.0803 -0.5208 5503TIP3 OH281613 3.764 2.124 1.763 0.1168 -0.4410 0.2439 5503TIP3 H181614 3.788 2.190 1.828 -0.8220 0.5155 -0.3424 5503TIP3 H281615 3.775 2.040 1.808 2.1774 0.0442 0.7426 5504TIP3 OH281616 9.651 11.057 2.817 0.3288 -0.3625 0.4522 5504TIP3 H181617 9.632 11.032 2.726 2.3999 -2.2229 0.4465 5504TIP3 H281618 9.566 11.053 2.861 -0.7927 0.9919 -1.4473 5505TIP3 OH281619 1.377 7.733 11.426 -0.2939 0.3525 -0.0696 5505TIP3 H181620 1.380 7.795 11.500 1.5733 1.3044 -0.8806 5505TIP3 H281621 1.362 7.788 11.349 -1.4481 -0.5504 -0.5240 5506TIP3 OH281622 2.963 1.519 1.675 0.2708 -0.1547 -0.3245 5506TIP3 H181623 2.926 1.584 1.734 1.4906 -1.4077 1.9675 5506TIP3 H281624 2.890 1.491 1.620 -0.5311 2.2594 -0.6072 5507TIP3 OH281625 0.880 0.096 13.291 0.1575 -0.1659 0.5568 5507TIP3 H181626 0.822 0.076 13.218 0.0548 0.0135 0.5864 5507TIP3 H281627 0.833 0.066 13.369 0.3301 -0.4881 0.5369 5508TIP3 OH281628 12.230 7.133 12.623 0.9643 0.1586 0.3328 5508TIP3 H181629 12.199 7.223 12.629 0.3325 -0.0505 0.2380 5508TIP3 H281630 12.152 7.079 12.635 1.1582 -0.3629 -0.6206 5509TIP3 OH281631 7.291 3.154 14.089 0.1586 0.1166 -0.3786 5509TIP3 H181632 7.289 3.203 14.171 2.9461 -1.5162 0.7832 5509TIP3 H281633 7.323 3.217 14.024 1.0316 0.5998 0.4933 5510TIP3 OH281634 7.279 8.145 0.061 -0.1826 -0.1241 -0.4690 5510TIP3 H181635 7.266 8.089 14.218 -0.9863 -1.9672 0.9337 5510TIP3 H281636 7.373 8.142 0.077 -0.1820 -0.9384 -0.5501 5511TIP3 OH281637 5.068 0.957 10.017 -0.2312 -0.1584 -0.5620 5511TIP3 H181638 5.122 0.913 9.951 -1.5917 -2.1330 -0.4567 5511TIP3 H281639 5.108 0.933 10.100 1.0633 1.7467 -0.5792 5512TIP3 OH281640 9.800 8.866 8.749 0.2408 0.6495 -0.1623 5512TIP3 H181641 9.831 8.803 8.684 1.1070 2.1057 -1.2324 5512TIP3 H281642 9.757 8.813 8.815 1.1015 -1.0741 -0.9154 5513TIP3 OH281643 7.200 5.770 7.153 -0.0881 0.0712 0.1592 5513TIP3 H181644 7.190 5.845 7.211 0.1716 0.4927 -0.3293 5513TIP3 H281645 7.125 5.714 7.173 -2.0913 1.9049 -1.5935 5514TIP3 OH281646 11.607 5.490 11.056 -0.1529 -0.0682 -0.1138 5514TIP3 H181647 11.514 5.506 11.075 -0.5497 -1.3854 -0.8207 5514TIP3 H281648 11.616 5.505 10.962 0.4982 0.6664 0.0605 5515TIP3 OH281649 11.353 11.730 9.867 0.9768 0.2238 0.1797 5515TIP3 H181650 11.326 11.784 9.942 1.1505 1.3715 -0.5624 5515TIP3 H281651 11.448 11.720 9.878 0.7805 -1.0542 1.0081 5516TIP3 OH281652 7.245 6.647 10.286 0.3133 -0.7528 -0.1147 5516TIP3 H181653 7.307 6.662 10.357 0.1518 1.0947 -0.2976 5516TIP3 H281654 7.164 6.618 10.329 -0.2864 1.8401 0.7013 5517TIP3 OH281655 12.210 1.050 10.917 0.4377 -0.2269 0.3539 5517TIP3 H181656 0.028 1.041 10.969 0.1957 -1.1401 0.5785 5517TIP3 H281657 12.149 1.098 10.973 0.7467 0.2669 0.2685 5518TIP3 OH281658 11.836 0.798 11.260 0.3508 0.1868 0.9396 5518TIP3 H181659 11.865 0.706 11.257 -1.7918 -0.5798 1.6542 5518TIP3 H281660 11.911 0.845 11.297 0.3967 -1.8482 3.8394 5519TIP3 OH281661 5.733 5.581 12.606 0.3910 -0.4554 -0.1654 5519TIP3 H181662 5.661 5.604 12.664 1.4530 -0.5901 1.2808 5519TIP3 H281663 5.775 5.665 12.586 1.8155 -0.6464 1.7692 5520TIP3 OH281664 9.239 11.449 1.895 -0.0350 0.2653 -0.4204 5520TIP3 H181665 9.224 11.480 1.984 1.4223 2.1587 -0.7661 5520TIP3 H281666 9.191 11.367 1.889 2.2209 -1.5302 3.0710 5521TIP3 OH281667 9.491 5.597 0.321 0.3294 -0.0717 0.0297 5521TIP3 H181668 9.508 5.686 0.292 0.6402 -0.1741 -0.1073 5521TIP3 H281669 9.503 5.543 0.243 -4.4769 0.1857 -1.2105 5522TIP3 OH281670 10.208 2.731 13.669 -0.2953 0.2065 -0.0041 5522TIP3 H181671 10.234 2.809 13.718 -0.0409 0.8452 -1.1313 5522TIP3 H281672 10.123 2.707 13.706 -1.0818 1.8932 -0.6292 5523TIP3 OH281673 4.154 5.443 4.190 0.0278 -0.4203 -0.1039 5523TIP3 H181674 4.072 5.414 4.230 -0.1887 -0.4796 -0.5810 5523TIP3 H281675 4.223 5.408 4.247 -0.1051 -3.7640 -1.7516 5524TIP3 OH281676 1.488 10.170 1.986 -0.6923 -0.0474 -0.2108 5524TIP3 H181677 1.559 10.190 2.048 -1.5295 -0.2265 0.8377 5524TIP3 H281678 1.456 10.256 1.958 0.4280 0.0440 -1.3041 5525TIP3 OH281679 2.465 9.901 9.791 0.3657 0.0982 -0.0513 5525TIP3 H181680 2.474 9.840 9.864 2.4425 -0.2252 -0.5128 5525TIP3 H281681 2.436 9.983 9.831 0.9354 -0.2254 1.0556 5526TIP3 OH281682 10.662 7.838 12.184 0.2218 0.8466 -0.1451 5526TIP3 H181683 10.709 7.800 12.110 0.1989 2.6837 -1.1604 5526TIP3 H281684 10.569 7.826 12.162 0.2173 1.0938 -0.2688 5527TIP3 OH281685 0.666 6.730 4.740 0.3808 0.1891 -0.5259 5527TIP3 H181686 0.712 6.767 4.665 -0.2856 0.5945 -0.7336 5527TIP3 H281687 0.659 6.802 4.803 2.0608 -0.4613 0.4838 5528TIP3 OH281688 4.959 11.950 9.733 0.0647 -0.1263 0.7844 5528TIP3 H181689 4.949 11.984 9.644 -0.6412 -0.5270 0.7021 5528TIP3 H281690 5.040 11.899 9.731 -1.0313 -1.9387 -0.2310 5529TIP3 OH281691 1.722 7.572 10.861 -0.6942 0.9986 0.2856 5529TIP3 H181692 1.731 7.554 10.955 -0.8861 -1.0834 -0.0640 5529TIP3 H281693 1.801 7.620 10.838 -0.2465 0.7837 1.3295 5530TIP3 OH281694 5.881 0.215 1.600 -0.4126 0.3734 -0.0774 5530TIP3 H181695 5.804 0.254 1.558 0.4975 1.8494 -0.4364 5530TIP3 H281696 5.850 0.131 1.633 -2.0740 0.7568 -0.5713 5531TIP3 OH281697 0.759 10.906 2.084 -0.4010 -0.6267 0.0900 5531TIP3 H181698 0.809 10.924 2.164 0.7030 -2.8976 -0.0169 5531TIP3 H281699 0.675 10.951 2.098 -0.8636 -2.1345 3.2404 5532TIP3 OH281700 9.726 5.815 12.436 0.1033 0.6288 -0.2208 5532TIP3 H181701 9.803 5.769 12.469 0.7745 0.7381 -1.5785 5532TIP3 H281702 9.653 5.779 12.486 0.7668 -0.9685 -0.3633 5533TIP3 OH281703 1.112 5.751 9.695 1.2874 -0.1400 -0.2559 5533TIP3 H181704 1.105 5.655 9.698 1.9051 -0.1881 2.1308 5533TIP3 H281705 1.190 5.768 9.642 1.0004 -0.9528 -0.9464 5534TIP3 OH281706 4.930 6.753 11.946 0.1377 -0.5332 0.1067 5534TIP3 H181707 4.994 6.780 12.013 -0.3148 1.2160 -0.1081 5534TIP3 H281708 4.983 6.709 11.879 0.8956 -0.4847 0.6553 5535TIP3 OH281709 3.521 3.512 2.452 -0.3015 -0.3660 0.1414 5535TIP3 H181710 3.501 3.589 2.399 -0.4402 0.0401 0.7759 5535TIP3 H281711 3.533 3.546 2.540 0.3740 -0.9769 0.2972 5536TIP3 OH281712 8.392 6.926 0.810 0.3378 0.3782 0.1321 5536TIP3 H181713 8.464 6.867 0.832 -0.2742 0.4990 2.7705 5536TIP3 H281714 8.429 7.014 0.822 0.6166 0.5400 -1.6528 5537TIP3 OH281715 6.081 7.741 13.590 0.1553 0.6844 0.0136 5537TIP3 H181716 6.015 7.771 13.528 0.5183 0.3737 -0.5286 5537TIP3 H281717 6.161 7.785 13.564 0.4641 0.0207 -0.1721 5538TIP3 OH281718 5.747 8.343 0.622 -0.3779 0.0201 -0.2792 5538TIP3 H181719 5.817 8.358 0.686 0.5573 2.3110 -1.7230 5538TIP3 H281720 5.750 8.248 0.605 1.1243 -0.2188 1.0541 5539TIP3 OH281721 11.920 10.030 1.162 -0.1704 -0.1664 -0.2259 5539TIP3 H181722 11.846 10.013 1.220 -0.2393 -0.3110 -0.3554 5539TIP3 H281723 11.975 10.092 1.210 -0.0631 -0.5359 0.1320 5540TIP3 OH281724 8.388 8.243 13.288 0.1496 0.1711 -0.6094 5540TIP3 H181725 8.360 8.249 13.197 1.3177 -1.1300 -1.0911 5540TIP3 H281726 8.483 8.237 13.284 0.1859 -0.5834 0.6454 5541TIP3 OH281727 1.131 9.524 12.476 0.0294 -0.0162 -0.3271 5541TIP3 H181728 1.182 9.443 12.486 0.6576 0.3145 -0.8223 5541TIP3 H281729 1.163 9.563 12.395 -1.0671 0.1664 -0.6892 5542TIP3 OH281730 7.600 11.977 9.726 0.2407 -0.0792 -0.2234 5542TIP3 H181731 7.562 12.027 9.653 0.4963 0.1858 -0.1772 5542TIP3 H281732 7.658 11.914 9.684 2.4914 1.8086 -0.1923 5543TIP3 OH281733 10.247 7.126 8.739 0.3100 -0.2934 0.2916 5543TIP3 H181734 10.310 7.177 8.688 0.2224 -1.7229 -1.3364 5543TIP3 H281735 10.273 7.140 8.830 1.2660 1.3320 -0.1857 5544TIP3 OH281736 7.233 9.491 12.705 0.5239 -0.0442 0.4079 5544TIP3 H181737 7.201 9.570 12.748 0.4671 0.3067 -0.2668 5544TIP3 H281738 7.294 9.523 12.638 2.7946 -0.7028 2.0352 5545TIP3 OH281739 7.339 2.473 5.046 0.6422 -0.2195 -0.0304 5545TIP3 H181740 7.264 2.416 5.029 -0.6114 0.9541 1.3338 5545TIP3 H281741 7.378 2.487 4.959 -2.7110 1.8024 -1.4316 5546TIP3 OH281742 2.629 8.695 2.739 0.3748 0.4086 -0.4200 5546TIP3 H181743 2.593 8.610 2.714 0.4309 0.7015 -1.5490 5546TIP3 H281744 2.657 8.683 2.830 2.0391 -1.3394 -1.0890 5547TIP3 OH281745 1.448 10.094 3.323 0.6486 0.0142 0.0492 5547TIP3 H181746 1.509 10.087 3.249 2.0799 1.6415 0.9911 5547TIP3 H281747 1.380 10.154 3.292 0.1572 -0.8511 -0.5904 5548TIP3 OH281748 0.867 1.243 0.773 -0.7232 -0.5733 -0.6286 5548TIP3 H181749 0.937 1.305 0.790 -2.1942 0.3975 2.9004 5548TIP3 H281750 0.805 1.291 0.718 -1.3143 0.8103 1.1424 5549TIP3 OH281751 2.714 3.850 2.624 0.3029 -0.4395 0.2455 5549TIP3 H181752 2.799 3.834 2.664 -0.4984 -1.2456 1.7070 5549TIP3 H281753 2.693 3.768 2.579 0.3317 -0.2047 -0.2057 5550TIP3 OH281754 2.498 5.391 1.539 -0.1778 -0.0336 0.3564 5550TIP3 H181755 2.571 5.390 1.601 -1.1904 1.7537 1.6512 5550TIP3 H281756 2.524 5.454 1.471 0.0217 -0.3820 0.1057 5551TIP3 OH281757 2.676 3.517 12.443 0.1449 -0.1870 0.1590 5551TIP3 H181758 2.649 3.608 12.454 -0.5072 -0.2801 -0.5829 5551TIP3 H281759 2.771 3.518 12.454 0.3382 0.8374 -1.3384 5552TIP3 OH281760 5.823 4.239 10.463 -0.7803 0.3431 0.0476 5552TIP3 H181761 5.754 4.285 10.416 -0.8600 0.9879 0.7745 5552TIP3 H281762 5.844 4.296 10.537 1.4224 0.7542 -0.8294 5553TIP3 OH281763 3.058 4.838 12.698 -0.1619 -0.5320 -0.5170 5553TIP3 H181764 3.138 4.888 12.681 -0.0879 -0.9903 -1.6390 5553TIP3 H281765 3.000 4.861 12.625 -0.2173 -1.8742 -0.9182 5554TIP3 OH281766 0.062 0.028 10.014 -0.2661 -0.1642 -0.0889 5554TIP3 H181767 12.250 12.230 10.029 -0.4908 0.0945 -0.1563 5554TIP3 H281768 0.054 0.054 9.923 -2.1057 2.5113 0.7145 5555TIP3 OH281769 10.008 0.063 2.955 -0.3518 0.2175 0.3787 5555TIP3 H181770 9.954 0.134 2.990 1.7183 2.3793 -0.5053 5555TIP3 H281771 10.084 0.060 3.013 0.1518 -0.4793 -0.3042 5556TIP3 OH281772 8.516 7.775 10.191 -0.2541 0.4899 -0.2581 5556TIP3 H181773 8.497 7.757 10.099 -0.3973 0.1559 -0.1616 5556TIP3 H281774 8.437 7.749 10.238 0.2765 -0.5127 0.0965 5557TIP3 OH281775 10.165 7.705 0.840 0.1287 0.0723 0.2434 5557TIP3 H181776 10.112 7.692 0.919 -0.9884 -1.5215 -0.6958 5557TIP3 H281777 10.243 7.651 0.855 -0.3095 -0.6246 0.0847 5558TIP3 OH281778 0.107 0.467 0.523 -0.4645 -0.5760 -0.3309 5558TIP3 H181779 0.074 0.377 0.533 -0.5037 -0.5780 -0.4754 5558TIP3 H281780 0.113 0.500 0.613 -1.4401 -0.3720 -0.3264 5559TIP3 OH281781 0.067 2.668 3.744 0.1241 0.1473 -1.0191 5559TIP3 H181782 0.093 2.672 3.836 -1.6687 1.0698 -0.5207 5559TIP3 H281783 12.260 2.601 3.742 0.0487 0.2433 -1.6497 5560TIP3 OH281784 9.988 0.917 12.098 0.1995 -0.1741 0.0529 5560TIP3 H181785 10.037 0.990 12.059 -0.4135 -0.0045 -0.4148 5560TIP3 H281786 10.005 0.926 12.192 -0.8931 1.3581 0.1416 5561TIP3 OH281787 7.204 8.548 2.036 0.2104 0.2138 0.3369 5561TIP3 H181788 7.137 8.587 2.093 -1.7789 -1.6121 -0.5863 5561TIP3 H281789 7.287 8.568 2.078 -0.8733 2.7645 1.4630 5562TIP3 OH281790 1.778 7.599 1.590 0.1726 -0.2009 -0.0151 5562TIP3 H181791 1.728 7.518 1.578 -0.2686 0.3726 -2.5852 5562TIP3 H281792 1.864 7.581 1.553 0.1173 0.4555 -0.4835 5563TIP3 OH281793 9.234 6.898 9.610 -0.3415 0.1059 -0.2663 5563TIP3 H181794 9.158 6.839 9.613 0.2211 -0.6131 0.1803 5563TIP3 H281795 9.199 6.981 9.577 -0.9046 -0.8557 -2.2811 5564TIP3 OH281796 6.686 0.896 13.167 0.2266 0.0377 0.0656 5564TIP3 H181797 6.648 0.939 13.091 1.3966 -0.0770 -0.6148 5564TIP3 H281798 6.666 0.953 13.240 1.4751 1.6284 -0.7698 5565TIP3 OH281799 10.062 9.821 2.031 0.1820 -0.1890 0.2376 5565TIP3 H181800 10.072 9.877 2.108 0.9971 -0.4058 0.2969 5565TIP3 H281801 10.020 9.877 1.966 -1.4801 -0.3023 1.1655 5566TIP3 OH281802 9.239 3.809 9.897 0.0682 -0.0886 0.1136 5566TIP3 H181803 9.275 3.743 9.956 -1.2370 0.1284 1.2303 5566TIP3 H281804 9.250 3.892 9.945 -0.1479 0.2280 -0.3717 5567TIP3 OH281805 10.089 7.705 1.096 0.0423 0.0949 -0.2200 5567TIP3 H181806 10.025 7.764 1.136 0.5711 0.3964 0.1883 5567TIP3 H281807 10.142 7.674 1.170 -0.7216 -1.5189 -0.2981 5568TIP3 OH281808 10.011 1.986 13.452 -0.1157 0.3418 -0.3283 5568TIP3 H181809 9.936 2.044 13.467 -0.4636 -0.1153 -0.2550 5568TIP3 H281810 9.971 1.899 13.441 0.4241 0.0606 -0.0721 5569TIP3 OH281811 3.583 6.046 0.770 0.1523 -0.0828 0.5265 5569TIP3 H181812 3.521 5.994 0.820 -0.6788 0.4144 0.0385 5569TIP3 H281813 3.600 5.994 0.691 0.9810 -0.5824 1.0289 5570TIP3 OH281814 0.183 11.464 14.062 -0.4552 0.3696 0.1519 5570TIP3 H181815 0.213 11.454 14.152 -0.7798 0.0870 0.2307 5570TIP3 H281816 0.125 11.540 14.064 -0.1254 0.6242 0.0950 5571TIP3 OH281817 10.247 4.356 11.582 -0.5566 -0.2376 -0.1277 5571TIP3 H181818 10.217 4.397 11.663 -1.9726 0.1144 -0.8021 5571TIP3 H281819 10.216 4.414 11.512 -1.2317 -1.6290 -1.0255 5572TIP3 OH281820 3.326 1.074 0.500 -0.3732 -0.0055 0.0921 5572TIP3 H181821 3.419 1.075 0.524 0.1217 -2.2692 -1.3937 5572TIP3 H281822 3.298 0.985 0.520 -1.8312 0.2045 -0.8988 5573TIP3 OH281823 1.220 2.601 12.219 0.0658 0.4474 -0.0294 5573TIP3 H181824 1.248 2.649 12.296 -0.7595 -1.2876 1.4115 5573TIP3 H281825 1.297 2.600 12.162 0.7257 1.6576 0.8005 5574TIP3 OH281826 12.236 8.004 11.077 0.1566 -0.0762 0.1034 5574TIP3 H181827 12.149 8.043 11.065 0.1788 -0.2403 -0.6387 5574TIP3 H281828 0.002 8.034 11.163 -1.9531 -2.5167 1.7610 5575TIP3 OH281829 12.129 2.148 10.941 0.5556 0.5876 -0.1403 5575TIP3 H181830 12.128 2.243 10.949 0.7652 0.4700 1.9992 5575TIP3 H281831 12.222 2.124 10.946 0.5518 0.2874 -1.2467 5576TIP3 OH281832 2.761 5.389 2.204 0.1381 -0.1098 -0.4583 5576TIP3 H181833 2.847 5.412 2.170 -0.3685 0.7112 -1.2236 5576TIP3 H281834 2.737 5.462 2.261 0.4073 -0.8553 0.6443 5577TIP3 OH281835 4.922 7.647 12.805 -0.0015 -0.6368 -0.2717 5577TIP3 H181836 4.877 7.580 12.856 -0.6222 0.7175 1.0205 5577TIP3 H281837 4.852 7.705 12.776 0.5878 -0.2610 -0.9767 5578TIP3 OH281838 6.388 2.617 3.179 0.2221 -0.9294 -0.0401 5578TIP3 H181839 6.413 2.526 3.196 1.7629 -0.9828 -2.2280 5578TIP3 H281840 6.470 2.666 3.181 -0.3233 0.0663 -0.9249 5579TIP3 OH281841 0.431 8.754 11.059 0.2130 -0.1470 0.6098 5579TIP3 H181842 0.336 8.747 11.057 0.0889 1.2135 -2.1346 5579TIP3 H281843 0.462 8.682 11.005 0.6202 0.3987 0.0944 5580TIP3 OH281844 4.937 7.057 10.193 0.4970 0.3926 -0.7362 5580TIP3 H181845 5.011 7.087 10.246 -0.1626 1.0381 -0.1685 5580TIP3 H281846 4.956 6.964 10.176 0.4978 0.0256 1.0491 5581TIP3 OH281847 6.478 9.338 4.755 -0.4514 -0.1101 0.2464 5581TIP3 H181848 6.510 9.307 4.839 0.2053 0.8890 0.3853 5581TIP3 H281849 6.518 9.425 4.745 1.9232 -1.3200 -2.4009 5582TIP3 OH281850 8.650 1.341 11.799 -0.6583 0.0130 -0.3694 5582TIP3 H181851 8.740 1.365 11.780 -0.4017 -0.3214 0.3758 5582TIP3 H281852 8.597 1.412 11.763 -0.0018 1.0767 0.6840 5583TIP3 OH281853 6.325 12.136 10.338 -0.4273 -0.3324 0.2470 5583TIP3 H181854 6.268 12.108 10.411 -1.2980 2.7341 0.8880 5583TIP3 H281855 6.380 12.060 10.320 -1.2518 -1.7351 3.0735 5584TIP3 OH281856 11.398 1.359 13.113 0.1133 -0.0569 0.0402 5584TIP3 H181857 11.380 1.348 13.207 0.3311 -0.0657 0.0814 5584TIP3 H281858 11.341 1.431 13.086 0.3687 0.2348 0.2737 5585TIP3 OH281859 11.068 9.112 3.458 0.5881 -0.1625 0.2563 5585TIP3 H181860 11.141 9.174 3.459 0.7416 -0.3426 1.4745 5585TIP3 H281861 11.022 9.131 3.375 0.1971 2.0760 0.9020 5586TIP3 OH281862 1.178 10.348 0.301 0.9979 -0.1779 0.0900 5586TIP3 H181863 1.172 10.419 0.365 -1.5912 -1.1084 1.0041 5586TIP3 H281864 1.154 10.269 0.350 1.0031 -1.2558 -1.5619 5587TIP3 OH281865 1.559 6.033 2.153 0.7725 0.4473 0.5277 5587TIP3 H181866 1.507 6.113 2.164 0.2887 0.6039 -2.0923 5587TIP3 H281867 1.496 5.968 2.123 1.5674 -0.2496 0.3373 5588TIP3 OH281868 10.188 3.309 12.455 -0.2464 0.3463 0.2576 5588TIP3 H181869 10.201 3.320 12.361 -0.3457 0.0487 0.2082 5588TIP3 H281870 10.163 3.396 12.486 0.7756 0.6898 0.1789 5589TIP3 OH281871 4.368 0.892 3.271 0.3150 0.8772 -0.1642 5589TIP3 H181872 4.447 0.861 3.228 0.6579 -1.3228 1.8460 5589TIP3 H281873 4.399 0.948 3.343 0.0618 0.3131 0.3998 5590TIP3 OH281874 9.935 6.356 10.517 0.2283 -0.2433 -0.3709 5590TIP3 H181875 9.852 6.364 10.564 0.7614 2.9761 0.2727 5590TIP3 H281876 9.927 6.418 10.443 1.8054 -0.3331 -0.6559 5591TIP3 OH281877 0.497 8.024 4.569 0.3625 -0.1613 -0.5330 5591TIP3 H181878 0.550 8.085 4.518 1.1314 0.5505 1.0674 5591TIP3 H281879 0.409 8.031 4.529 0.7295 1.0027 -1.2104 5592TIP3 OH281880 4.712 7.568 11.294 -0.4907 -0.0984 -0.1471 5592TIP3 H181881 4.687 7.610 11.376 -0.7858 0.7462 -0.6486 5592TIP3 H281882 4.800 7.602 11.276 -0.8150 0.5092 -0.6627 5593TIP3 OH281883 0.884 9.681 10.573 0.1118 -0.2196 -0.0533 5593TIP3 H181884 0.813 9.726 10.528 -1.0800 -1.1930 0.7655 5593TIP3 H281885 0.963 9.705 10.525 -0.8082 0.6535 -1.1737 5594TIP3 OH281886 10.159 8.672 8.937 -0.0620 -0.5845 0.1395 5594TIP3 H181887 10.212 8.603 8.896 -0.5867 -0.5489 -0.6148 5594TIP3 H281888 10.134 8.729 8.864 -1.6312 -0.9267 0.3689 5595TIP3 OH281889 4.782 6.188 1.543 -0.0679 0.0396 0.1994 5595TIP3 H181890 4.812 6.276 1.518 0.7839 -0.1121 0.6521 5595TIP3 H281891 4.771 6.193 1.638 -0.4582 -0.2151 0.1679 5596TIP3 OH281892 8.538 4.576 0.997 -0.1369 -0.2993 -0.0585 5596TIP3 H181893 8.486 4.649 0.961 0.5432 -0.5101 -1.5171 5596TIP3 H281894 8.616 4.618 1.034 0.3398 -0.2851 -1.0584 5597TIP3 OH281895 9.873 2.151 1.087 -0.1233 -0.0306 -0.5033 5597TIP3 H181896 9.820 2.205 1.028 0.3858 -1.3177 -2.2126 5597TIP3 H281897 9.840 2.062 1.074 -0.2352 -0.3182 1.4597 5598TIP3 OH281898 2.231 8.368 12.962 -0.4559 -0.1912 0.6084 5598TIP3 H181899 2.273 8.452 12.982 0.7966 -0.7786 0.5177 5598TIP3 H281900 2.288 8.303 13.003 -0.5667 -1.0925 -0.6344 5599TIP3 OH281901 3.336 0.969 12.116 -0.2903 0.7174 -0.4084 5599TIP3 H181902 3.243 0.993 12.119 -0.9062 -1.3017 -1.6108 5599TIP3 H281903 3.338 0.879 12.147 0.6631 -0.6396 -3.9525 5600TIP3 OH281904 0.302 9.316 10.726 -0.4586 0.0148 0.9644 5600TIP3 H181905 0.238 9.299 10.657 -1.0823 1.7339 1.0681 5600TIP3 H281906 0.331 9.230 10.754 -1.4164 -0.7550 -0.3062 5601TIP3 OH281907 4.426 8.878 2.942 0.0465 0.4386 -0.4003 5601TIP3 H181908 4.401 8.964 2.975 0.5014 0.9808 -1.3963 5601TIP3 H281909 4.365 8.817 2.983 1.1412 0.9218 2.1059 5602TIP3 OH281910 5.064 11.497 4.956 -0.0021 -0.0341 0.2256 5602TIP3 H181911 5.022 11.505 4.870 0.1481 0.4597 0.1974 5602TIP3 H281912 5.001 11.535 5.017 0.0036 -0.1487 0.3034 5603TIP3 OH281913 2.793 0.236 12.490 0.1063 0.7521 0.5115 5603TIP3 H181914 2.774 0.327 12.510 -0.0321 0.7508 0.3849 5603TIP3 H281915 2.715 0.204 12.443 -0.1870 0.3465 1.2544 5604TIP3 OH281916 8.539 9.854 9.958 0.0280 0.7968 0.0760 5604TIP3 H181917 8.501 9.882 10.042 0.6028 -0.4748 0.7876 5604TIP3 H281918 8.629 9.829 9.980 0.0810 0.1200 -0.8656 5605TIP3 OH281919 6.668 7.886 13.936 1.0975 -0.2005 -0.2368 5605TIP3 H181920 6.743 7.945 13.948 1.3226 -0.7631 1.3959 5605TIP3 H281921 6.639 7.866 14.025 0.3658 -1.7233 -0.7844 5606TIP3 OH281922 7.892 11.478 4.788 0.4897 -0.1778 0.2976 5606TIP3 H181923 7.852 11.394 4.765 0.8401 -0.6126 1.2275 5606TIP3 H281924 7.937 11.506 4.709 -0.4947 -0.3582 -0.3387 5607TIP3 OH281925 6.682 2.127 0.536 -0.1399 0.0534 -0.4919 5607TIP3 H181926 6.754 2.087 0.586 -0.1030 0.7170 0.0149 5607TIP3 H281927 6.676 2.076 0.456 1.3826 0.4203 -0.8681 5608TIP3 OH281928 10.845 6.327 13.582 0.6130 0.2598 -0.0599 5608TIP3 H181929 10.849 6.356 13.491 1.7970 0.8111 0.1501 5608TIP3 H281930 10.864 6.405 13.633 0.1839 -0.0973 0.6531 5609TIP3 OH281931 0.594 2.647 3.016 -0.4523 0.8079 -0.4576 5609TIP3 H181932 0.671 2.704 3.012 1.9098 -2.0810 0.1902 5609TIP3 H281933 0.592 2.604 2.931 0.5240 -1.2669 0.4993 5610TIP3 OH281934 11.645 11.136 4.652 0.7711 0.4793 -0.6508 5610TIP3 H181935 11.572 11.096 4.699 0.1382 0.3097 -1.7589 5610TIP3 H281936 11.723 11.090 4.686 0.5384 1.5051 1.4415 5611TIP3 OH281937 4.789 2.379 12.477 -0.6874 0.0692 0.6728 5611TIP3 H181938 4.770 2.415 12.390 -2.3635 1.4558 1.5603 5611TIP3 H281939 4.885 2.378 12.482 -0.5727 0.7159 -0.8789 5612TIP3 OH281940 1.885 10.008 1.608 0.2197 0.5505 -0.2669 5612TIP3 H181941 1.849 9.948 1.673 -0.3391 1.3115 0.1371 5612TIP3 H281942 1.937 9.952 1.550 -1.1047 -0.4903 -0.4964 5613TIP3 OH281943 0.670 0.356 1.255 -0.0070 0.1788 -0.5356 5613TIP3 H181944 0.594 0.384 1.307 -0.2678 -1.1958 -0.1114 5613TIP3 H281945 0.703 0.436 1.215 -1.8946 0.7704 -0.9992 5614TIP3 OH281946 12.197 7.555 12.898 -0.2394 0.3050 0.2338 5614TIP3 H181947 12.121 7.511 12.860 -1.5309 0.1287 2.8385 5614TIP3 H281948 12.161 7.607 12.970 2.2138 -0.5483 2.1921 5615TIP3 OH281949 6.569 11.002 0.860 -0.0604 -0.4616 -0.1793 5615TIP3 H181950 6.537 11.092 0.864 0.4862 -0.2098 -1.1042 5615TIP3 H281951 6.662 11.011 0.837 0.0056 -1.2647 -0.2522 5616TIP3 OH281952 6.893 2.760 0.329 0.0643 0.2917 0.4565 5616TIP3 H181953 6.924 2.671 0.312 -2.1418 -0.2969 -1.0058 5616TIP3 H281954 6.958 2.817 0.288 0.1016 -0.7910 -1.0498 5617TIP3 OH281955 0.530 9.484 12.817 -0.4224 -0.1423 -0.5220 5617TIP3 H181956 0.611 9.534 12.831 -0.1527 -0.5282 -0.6844 5617TIP3 H281957 0.544 9.440 12.733 -1.0123 0.1939 -0.8004 5618TIP3 OH281958 6.689 1.088 5.064 -0.0598 -0.4866 -0.0249 5618TIP3 H181959 6.768 1.058 5.108 0.6774 0.4199 -0.6615 5618TIP3 H281960 6.675 1.024 4.994 -0.6501 -1.3653 0.8791 5619TIP3 OH281961 7.955 11.008 13.953 0.0992 0.0794 0.6519 5619TIP3 H181962 7.963 10.914 13.935 2.9487 0.4965 -0.8830 5619TIP3 H281963 7.978 11.017 14.046 -0.0046 -0.6972 0.7567 5620TIP3 OH281964 8.789 7.573 10.168 0.3365 -0.2225 0.3670 5620TIP3 H181965 8.740 7.641 10.213 -0.3765 -0.3983 -0.1161 5620TIP3 H281966 8.797 7.502 10.232 0.0360 -0.1557 0.4793 5621TIP3 OH281967 0.780 6.611 3.235 -0.5174 0.5796 0.5992 5621TIP3 H181968 0.694 6.629 3.273 -0.7461 0.3154 0.2179 5621TIP3 H281969 0.761 6.582 3.145 -0.1415 -1.0342 1.0073 5622TIP3 OH281970 7.665 4.851 10.323 -0.1232 0.0365 0.7512 5622TIP3 H181971 7.698 4.876 10.409 -2.6222 -2.4599 2.6162 5622TIP3 H281972 7.593 4.912 10.306 -0.6630 -0.4734 1.2008 5623TIP3 OH281973 5.755 0.229 14.188 0.7027 0.0694 0.2315 5623TIP3 H181974 5.695 0.196 0.021 0.0697 -1.6020 -1.0994 5623TIP3 H281975 5.739 0.174 14.111 3.2545 0.1716 -0.4843 5624TIP3 OH281976 10.852 6.243 2.586 0.1583 -0.8471 0.0633 5624TIP3 H181977 10.788 6.206 2.526 -0.6754 0.9242 -0.2130 5624TIP3 H281978 10.802 6.265 2.665 0.0953 1.5471 -0.5436 5625TIP3 OH281979 11.894 0.959 10.897 -0.7874 -0.1102 0.0247 5625TIP3 H181980 11.871 0.907 10.975 1.8459 -0.3351 0.7589 5625TIP3 H281981 11.945 1.032 10.932 -1.0614 0.7770 -1.3789 5626TIP3 OH281982 1.561 5.897 13.458 0.1292 0.2409 0.2344 5626TIP3 H181983 1.537 5.824 13.400 -1.6765 1.0660 -0.1249 5626TIP3 H281984 1.587 5.855 13.540 2.4887 -0.9445 -1.0405 5627TIP3 OH281985 7.391 0.735 13.193 0.2245 -0.8144 0.1055 5627TIP3 H181986 7.404 0.829 13.179 -1.2975 -0.8492 -1.8852 5627TIP3 H281987 7.313 0.730 13.248 0.6451 -0.9242 0.7052 5628TIP3 OH281988 9.861 0.884 14.044 0.0181 -0.4569 0.1164 5628TIP3 H181989 9.937 0.915 14.093 1.1183 -1.3127 -0.9878 5628TIP3 H281990 9.872 0.921 13.956 -0.5845 -0.9632 -0.1802 5629TIP3 OH281991 8.992 5.656 13.358 -0.1189 -0.2367 -0.2634 5629TIP3 H181992 8.945 5.607 13.425 1.1067 -2.8496 -1.1770 5629TIP3 H281993 9.082 5.662 13.390 -0.3191 1.9260 0.0311 5630TIP3 OH281994 6.782 12.022 3.280 -0.3859 0.3544 0.1298 5630TIP3 H181995 6.774 11.936 3.321 1.0721 1.1485 2.2546 5630TIP3 H281996 6.703 12.068 3.307 -0.2627 0.2992 0.5912 5631TIP3 OH281997 2.314 2.735 4.588 -0.0370 -0.2115 -0.0835 5631TIP3 H181998 2.227 2.740 4.628 0.5105 -0.5461 1.2186 5631TIP3 H281999 2.298 2.705 4.499 -1.3304 0.7421 -0.1936 5632TIP3 OH282000 1.171 8.958 2.495 0.1257 0.3097 0.0734 5632TIP3 H182001 1.189 9.017 2.422 -0.5081 2.7051 1.7148 5632TIP3 H282002 1.223 8.993 2.568 -1.1585 -0.4358 1.4096 5633TIP3 OH282003 10.156 4.650 12.713 -0.2654 -0.3357 0.1441 5633TIP3 H182004 10.237 4.614 12.678 -1.2466 -2.8734 0.3012 5633TIP3 H282005 10.112 4.689 12.637 0.4827 -0.1239 -0.1838 5634TIP3 OH282006 6.241 1.601 2.268 0.3943 -0.3849 0.1990 5634TIP3 H182007 6.234 1.506 2.278 0.9480 -0.2143 2.7319 5634TIP3 H282008 6.165 1.636 2.314 -0.2557 0.4305 -1.4066 5635TIP3 OH282009 5.446 3.799 9.400 0.7004 0.1933 0.7231 5635TIP3 H182010 5.430 3.706 9.418 0.2681 0.2324 0.5627 5635TIP3 H282011 5.459 3.838 9.487 -1.5331 0.4040 1.0241 5636TIP3 OH282012 12.001 3.359 1.542 -0.2509 0.5821 0.5235 5636TIP3 H182013 12.041 3.316 1.618 -2.4573 -0.0442 1.3892 5636TIP3 H282014 12.028 3.450 1.549 0.6529 0.2687 1.3095 5637TIP3 OH282015 9.108 7.140 9.505 0.1822 0.5084 0.0082 5637TIP3 H182016 9.027 7.164 9.460 1.3798 0.5466 -2.3098 5637TIP3 H282017 9.160 7.220 9.505 0.6500 0.2053 0.4438 5638TIP3 OH282018 11.486 0.718 13.454 0.6270 -0.3897 0.5591 5638TIP3 H182019 11.520 0.637 13.492 -0.4422 -1.4982 -0.7621 5638TIP3 H282020 11.465 0.773 13.530 -1.5824 -2.5755 1.6410 5639TIP3 OH282021 11.468 1.321 0.549 -0.0765 -0.0640 0.4576 5639TIP3 H182022 11.500 1.376 0.477 2.0007 -0.8740 0.6769 5639TIP3 H282023 11.461 1.380 0.624 -0.0903 0.3507 0.1291 5640TIP3 OH282024 5.895 8.265 2.167 -0.3448 -0.0375 0.2571 5640TIP3 H182025 5.820 8.253 2.226 0.3882 -0.0453 1.2238 5640TIP3 H282026 5.857 8.263 2.079 -1.6938 1.5362 0.7479 5641TIP3 OH282027 4.561 10.519 3.620 0.1407 -0.3827 0.0142 5641TIP3 H182028 4.468 10.543 3.624 -0.2735 -1.9072 0.1573 5641TIP3 H282029 4.605 10.599 3.591 -1.3718 0.0337 -1.3040 5642TIP3 OH282030 6.552 3.936 13.942 -0.8264 -0.1599 0.3175 5642TIP3 H182031 6.581 4.007 14.000 2.1283 0.3469 -1.5673 5642TIP3 H282032 6.522 3.981 13.863 -0.0148 -0.9101 -0.4481 5643TIP3 OH282033 0.380 5.738 13.026 0.1775 0.4351 -1.0092 5643TIP3 H182034 0.325 5.673 12.984 -1.1691 1.7013 -1.2920 5643TIP3 H282035 0.406 5.797 12.955 3.0145 -0.7880 -1.1428 5644TIP3 OH282036 1.738 2.177 0.307 0.4416 -0.1542 -0.8785 5644TIP3 H182037 1.700 2.265 0.305 0.1024 -0.2537 0.3329 5644TIP3 H282038 1.777 2.170 0.394 0.7232 -1.0996 -1.0721 5645TIP3 OH282039 8.907 8.253 0.993 0.0029 -0.1649 -0.4346 5645TIP3 H182040 8.819 8.274 0.960 -0.1185 1.1285 0.6575 5645TIP3 H282041 8.937 8.182 0.936 -0.7116 1.0912 -2.4879 5646TIP3 OH282042 9.602 5.678 11.557 0.1833 0.4364 -0.0582 5646TIP3 H182043 9.678 5.641 11.513 -1.0672 0.5940 -2.4917 5646TIP3 H282044 9.613 5.652 11.649 2.4303 -0.7107 -0.5733 5647TIP3 OH282045 4.604 11.614 11.532 0.6130 -0.0104 -0.5873 5647TIP3 H182046 4.657 11.659 11.467 0.1866 -1.1996 -1.7866 5647TIP3 H282047 4.665 11.558 11.580 0.5096 -1.2214 -1.8278 5648TIP3 OH282048 1.160 7.329 13.313 0.3256 0.7565 -0.5905 5648TIP3 H182049 1.082 7.324 13.257 -0.9283 -0.5268 1.1613 5648TIP3 H282050 1.126 7.356 13.399 2.3976 4.3483 -0.6938 5649TIP3 OH282051 11.647 0.130 3.429 0.4078 0.0216 -0.5188 5649TIP3 H182052 11.606 0.216 3.423 -2.2865 -0.9564 1.7239 5649TIP3 H282053 11.704 0.136 3.506 0.3279 -0.1444 -0.4453 5650TIP3 OH282054 11.282 8.504 2.369 0.3613 0.3936 1.0452 5650TIP3 H182055 11.237 8.549 2.441 0.8868 0.7197 1.1776 5650TIP3 H282056 11.278 8.411 2.391 -1.6483 0.2367 0.2679 5651TIP3 OH282057 5.209 10.146 3.327 0.1644 -0.0744 -0.2895 5651TIP3 H182058 5.170 10.194 3.400 -1.3850 -3.0804 1.0731 5651TIP3 H282059 5.289 10.107 3.364 -1.1005 -2.3686 0.2352 5652TIP3 OH282060 9.101 12.150 13.921 0.0270 -0.0813 0.4706 5652TIP3 H182061 9.184 12.111 13.947 -0.3744 -1.7278 -0.5659 5652TIP3 H282062 9.124 12.220 13.861 0.6660 -1.9025 -1.5440 5653TIP3 OH282063 10.807 3.782 10.563 -0.1238 0.5201 0.1598 5653TIP3 H182064 10.834 3.750 10.477 -0.0803 -1.0574 0.7268 5653TIP3 H282065 10.884 3.829 10.596 -0.3967 1.7915 -0.9501 5654TIP3 OH282066 4.023 8.438 14.149 -0.2502 0.3928 -0.1441 5654TIP3 H182067 4.052 8.353 14.115 -1.4698 -0.1926 0.2422 5654TIP3 H282068 3.940 8.419 14.193 -0.0884 1.6361 0.7282 5655TIP3 OH282069 0.818 11.952 10.711 -0.6668 -0.8359 0.2377 5655TIP3 H182070 0.748 11.921 10.654 0.5732 1.4553 -2.8417 5655TIP3 H282071 0.774 12.005 10.777 -2.0366 -1.9715 0.2703 5656TIP3 OH282072 3.290 8.407 13.650 -0.2556 -0.2798 0.3799 5656TIP3 H182073 3.323 8.340 13.590 -1.7321 -0.7915 0.1032 5656TIP3 H282074 3.196 8.409 13.634 -0.3060 1.5097 0.7624 5657TIP3 OH282075 9.589 5.017 0.806 0.2039 -0.4614 0.2675 5657TIP3 H182076 9.589 5.103 0.764 1.6758 -0.2397 0.6887 5657TIP3 H282077 9.644 5.027 0.883 1.9117 -2.2278 -0.6385 5658TIP3 OH282078 8.982 4.211 13.140 -0.1947 0.4111 0.5128 5658TIP3 H182079 8.937 4.275 13.086 0.7110 0.1805 -0.5681 5658TIP3 H282080 9.039 4.164 13.079 0.0536 -0.6104 1.4844 5659TIP3 OH282081 5.677 3.218 12.659 -0.0527 0.3079 -0.1521 5659TIP3 H182082 5.683 3.141 12.714 -1.2305 0.9442 0.9016 5659TIP3 H282083 5.586 3.220 12.628 0.0727 1.0411 -0.5144 5660TIP3 OH282084 1.155 11.706 13.625 0.0160 -0.4493 0.5652 5660TIP3 H182085 1.215 11.779 13.642 0.0826 -0.5926 0.9451 5660TIP3 H282086 1.182 11.674 13.539 0.0684 -0.1055 0.4515 5661TIP3 OH282087 8.301 3.753 1.135 -0.1963 0.0934 0.1610 5661TIP3 H182088 8.269 3.666 1.113 -1.8335 1.3366 -2.9573 5661TIP3 H282089 8.238 3.786 1.200 -0.7116 -0.3304 -0.1155 5662TIP3 OH282090 3.916 5.932 11.993 -0.0380 0.1416 -0.3615 5662TIP3 H182091 3.948 6.002 12.050 -1.4020 -0.2871 1.0224 5662TIP3 H282092 3.822 5.927 12.012 -0.1886 -1.2631 -1.3175 5663TIP3 OH282093 3.718 8.309 0.548 0.3560 -0.7291 -0.1080 5663TIP3 H182094 3.813 8.309 0.556 0.3143 -0.4994 0.4091 5663TIP3 H282095 3.691 8.228 0.592 0.3021 -0.7291 -0.1409 5664TIP3 OH282096 6.928 9.777 10.917 0.2046 -0.5445 -0.0487 5664TIP3 H182097 6.852 9.720 10.907 -0.2835 0.1747 -0.6029 5664TIP3 H282098 6.904 9.838 10.987 1.0758 -1.5485 1.1641 5665TIP3 OH282099 3.581 1.272 12.481 0.0340 -0.0424 0.3277 5665TIP3 H182100 3.601 1.364 12.459 -1.9873 0.5182 0.6476 5665TIP3 H282101 3.507 1.250 12.425 0.8838 -1.7221 -0.1967 5666TIP3 OH282102 4.427 5.752 1.737 -0.2668 -0.2731 -0.1944 5666TIP3 H182103 4.437 5.725 1.646 0.2916 -1.4889 0.2004 5666TIP3 H282104 4.450 5.674 1.788 1.5409 0.9746 1.0423 5667TIP3 OH282105 9.737 10.520 3.850 0.1282 -0.0368 -0.4904 5667TIP3 H182106 9.738 10.489 3.940 0.2378 0.3344 -0.3629 5667TIP3 H282107 9.784 10.603 3.852 -1.6489 1.0233 -0.5072 5668TIP3 OH282108 12.119 2.362 13.294 0.1402 -0.4937 0.7006 5668TIP3 H182109 12.105 2.434 13.233 -0.5419 -0.6955 0.6117 5668TIP3 H282110 12.116 2.284 13.239 -2.2739 -0.8207 1.1966 5669TIP3 OH282111 5.114 9.423 8.576 -0.1893 0.1804 -0.3109 5669TIP3 H182112 5.119 9.338 8.532 0.3353 0.5998 -1.0956 5669TIP3 H282113 5.033 9.462 8.543 0.3662 0.6299 -1.1895 5670TIP3 OH282114 11.005 8.831 14.144 0.0844 0.5651 0.2186 5670TIP3 H182115 11.074 8.895 14.163 -0.9220 1.1780 2.0275 5670TIP3 H282116 11.050 8.746 14.145 1.0322 1.0523 0.0463 5671TIP3 OH282117 8.112 6.298 12.476 0.3267 0.1984 0.1216 5671TIP3 H182118 8.109 6.363 12.546 0.4974 0.5491 -0.1906 5671TIP3 H282119 8.096 6.215 12.520 -2.2172 0.6633 0.2154 5672TIP3 OH282120 9.001 1.856 0.541 0.3907 -0.3789 -0.0827 5672TIP3 H182121 8.982 1.835 0.633 -0.9200 0.5619 -0.1030 5672TIP3 H282122 8.928 1.819 0.492 1.5503 -1.7072 -0.9064 5673TIP3 OH282123 5.180 6.884 12.082 -0.1069 -0.1586 0.2366 5673TIP3 H182124 5.203 6.974 12.106 -3.0504 0.6035 0.4892 5673TIP3 H282125 5.140 6.847 12.161 0.7974 -1.6567 0.0490 5674TIP3 OH282126 5.207 6.889 9.302 -0.3864 0.0869 0.1054 5674TIP3 H182127 5.179 6.858 9.388 1.6276 -0.6842 0.5404 5674TIP3 H282128 5.138 6.861 9.243 -1.7357 0.4955 1.4316 5675TIP3 OH282129 5.057 2.343 13.815 0.6326 -0.2455 -0.1443 5675TIP3 H182130 5.097 2.398 13.747 -0.7084 3.0760 1.5185 5675TIP3 H282131 4.974 2.315 13.776 1.9741 -2.5189 -1.5623 5676TIP3 OH282132 5.496 4.102 3.003 0.0681 -0.1379 -0.1303 5676TIP3 H182133 5.436 4.040 3.045 -0.6731 1.6693 1.6563 5676TIP3 H282134 5.443 4.143 2.935 1.7056 -4.2038 -4.3659 5677TIP3 OH282135 0.639 1.296 11.800 0.1707 -0.3697 1.2762 5677TIP3 H182136 0.671 1.211 11.770 -0.1807 -0.1741 0.3321 5677TIP3 H282137 0.547 1.281 11.819 0.1492 -0.2379 1.2707 5678TIP3 OH282138 5.621 3.713 11.888 -0.5675 0.3583 0.3602 5678TIP3 H182139 5.659 3.720 11.800 1.0035 1.0659 1.0667 5678TIP3 H282140 5.586 3.624 11.891 3.9177 -1.6908 0.6793 5679TIP3 OH282141 6.340 10.754 10.723 -0.3340 0.1019 -0.0399 5679TIP3 H182142 6.365 10.815 10.792 -0.8208 -2.4312 2.5615 5679TIP3 H282143 6.409 10.764 10.656 -0.2461 3.1569 0.3536 5680TIP3 OH282144 8.383 0.616 11.912 -0.0027 0.0813 0.7033 5680TIP3 H182145 8.437 0.694 11.899 -0.8727 0.4825 -0.5978 5680TIP3 H282146 8.356 0.621 12.004 -0.5656 1.6740 0.4827 5681TIP3 OH282147 5.642 0.264 12.669 0.5143 0.7395 -0.3400 5681TIP3 H182148 5.644 0.327 12.741 0.3735 0.6173 -0.2310 5681TIP3 H282149 5.550 0.244 12.657 0.5467 0.6678 -0.4756 5682TIP3 OH282150 1.320 6.987 0.191 0.3217 0.2949 0.4534 5682TIP3 H182151 1.394 6.944 0.147 0.0878 -1.2193 1.4687 5682TIP3 H282152 1.343 6.983 0.284 -1.8351 -1.9174 0.9879 5683TIP3 OH282153 0.974 7.807 0.435 0.0397 0.6851 0.6416 5683TIP3 H182154 0.888 7.826 0.396 0.2762 -1.1432 -0.9473 5683TIP3 H282155 0.969 7.714 0.459 1.4079 0.6791 0.9858 5684TIP3 OH282156 11.879 5.181 0.679 0.1436 0.4950 0.2563 5684TIP3 H182157 11.839 5.095 0.691 0.3568 0.3433 -0.0974 5684TIP3 H282158 11.972 5.162 0.670 0.2629 0.8173 0.7640 5685TIP3 OH282159 3.247 10.476 1.484 0.7822 -0.0598 -0.6260 5685TIP3 H182160 3.185 10.489 1.413 -0.6544 -2.4822 0.0710 5685TIP3 H282161 3.332 10.499 1.447 -0.4174 3.2408 -1.6555 5686TIP3 OH282162 2.259 7.628 4.868 -0.0437 0.1896 -0.0635 5686TIP3 H182163 2.200 7.682 4.815 -0.3868 -1.3441 -1.3003 5686TIP3 H282164 2.206 7.553 4.896 1.1304 -0.9299 -0.7216 5687TIP3 OH282165 3.324 11.797 2.676 0.0636 -0.6297 -0.3649 5687TIP3 H182166 3.303 11.888 2.658 -0.3675 0.5157 4.4901 5687TIP3 H282167 3.419 11.792 2.664 -0.0760 0.0271 -1.9509 5688TIP3 OH282168 4.183 0.310 12.069 -0.5342 -0.0368 -0.0515 5688TIP3 H182169 4.099 0.265 12.078 -1.2622 1.1961 -0.4926 5688TIP3 H282170 4.210 0.328 12.159 -0.6949 -0.4943 0.0934 5689TIP3 OH282171 2.756 2.065 14.175 -0.4751 0.7018 -0.2100 5689TIP3 H182172 2.757 2.102 0.030 0.1073 -3.1231 1.5663 5689TIP3 H282173 2.843 2.028 14.162 -1.3372 -1.1091 -1.2848 5690TIP3 OH282174 1.778 8.888 2.981 -0.0810 0.0623 0.2396 5690TIP3 H182175 1.814 8.848 3.060 1.2948 -1.0024 -0.8643 5690TIP3 H282176 1.702 8.834 2.960 -0.6286 0.5297 0.9714 5691TIP3 OH282177 7.701 10.120 0.907 -0.2171 0.9624 -0.1650 5691TIP3 H182178 7.609 10.092 0.906 0.1258 -0.2507 -1.5192 5691TIP3 H282179 7.708 10.175 0.984 -1.7348 -0.1119 0.8035 5692TIP3 OH282180 6.412 4.710 3.375 -0.1561 -0.0970 0.5570 5692TIP3 H182181 6.496 4.723 3.332 -0.1739 -1.6799 -0.0059 5692TIP3 H282182 6.348 4.714 3.304 -0.7615 2.5705 1.1547 5693TIP3 OH282183 1.584 9.602 2.380 -0.0201 -0.3580 -0.0364 5693TIP3 H182184 1.491 9.601 2.404 0.1626 0.2088 0.7309 5693TIP3 H282185 1.626 9.653 2.449 0.7047 0.3775 -1.0048 5694TIP3 OH282186 4.241 11.406 0.887 0.1153 -0.0096 0.0835 5694TIP3 H182187 4.181 11.402 0.962 0.9977 0.4338 0.8204 5694TIP3 H282188 4.313 11.461 0.916 0.4750 0.1701 -1.1003 5695TIP3 OH282189 0.470 2.446 12.100 0.0698 0.0812 -0.5604 5695TIP3 H182190 0.393 2.462 12.155 0.8905 0.3068 0.5636 5695TIP3 H282191 0.458 2.357 12.069 0.2798 -0.6109 1.2035 5696TIP3 OH282192 0.292 9.225 2.853 -0.3014 0.2524 0.3007 5696TIP3 H182193 0.231 9.153 2.838 -0.2409 0.1904 0.3485 5696TIP3 H282194 0.348 9.226 2.775 -0.3311 0.2771 0.2796 5697TIP3 OH282195 6.402 3.775 2.042 -0.6991 -0.1569 0.4539 5697TIP3 H182196 6.446 3.763 1.958 -2.0379 0.2658 -0.3209 5697TIP3 H282197 6.351 3.695 2.054 -1.2482 0.1855 0.4124 5698TIP3 OH282198 2.124 1.092 0.097 -0.1862 0.1138 -0.0200 5698TIP3 H182199 2.098 1.003 0.122 -0.0707 -0.2074 -0.9983 5698TIP3 H282200 2.198 1.112 0.154 -0.4656 -0.2685 0.4800 5699TIP3 OH282201 11.595 8.730 1.284 -0.2353 -0.1783 0.9219 5699TIP3 H182202 11.515 8.753 1.237 -0.9655 1.3896 2.7781 5699TIP3 H282203 11.569 8.658 1.342 0.1854 -0.8455 0.3062 5700TIP3 OH282204 10.653 9.059 2.973 -0.5559 -0.1004 -0.8712 5700TIP3 H182205 10.711 9.021 3.039 1.1672 0.4237 -2.0067 5700TIP3 H282206 10.655 9.153 2.990 -0.2081 0.0263 -1.5370 5701TIP3 OH282207 6.140 3.355 1.681 0.6368 0.1128 -0.1342 5701TIP3 H182208 6.095 3.278 1.713 0.6094 -0.3732 -1.2819 5701TIP3 H282209 6.218 3.362 1.736 0.2227 -0.2411 0.5107 5702TIP3 OH282210 6.817 3.233 12.056 -0.4037 -0.0080 0.2307 5702TIP3 H182211 6.822 3.142 12.025 -0.3628 -0.1430 0.6285 5702TIP3 H282212 6.908 3.262 12.058 -0.4581 0.2226 -0.4169 5703TIP3 OH282213 5.769 9.921 1.030 0.3426 0.0218 0.9474 5703TIP3 H182214 5.737 10.003 1.068 0.3862 -0.1389 1.3371 5703TIP3 H282215 5.722 9.853 1.078 -0.7616 -0.1567 -0.3410 5704TIP3 OH282216 0.365 2.684 3.688 -0.3534 0.1119 -0.2099 5704TIP3 H182217 0.373 2.647 3.776 -1.1958 -1.4132 -0.7385 5704TIP3 H282218 0.271 2.688 3.672 -0.2631 1.7114 -0.5286 5705TIP3 OH282219 0.519 4.208 5.075 -0.1612 0.4444 -0.1212 5705TIP3 H182220 0.505 4.173 5.163 -1.2597 0.2940 -0.3439 5705TIP3 H282221 0.452 4.167 5.021 -0.3036 1.4859 -0.7716 5706TIP3 OH282222 10.857 6.369 0.749 0.4244 0.0081 -0.2697 5706TIP3 H182223 10.819 6.456 0.764 -0.0412 -0.0597 -1.0581 5706TIP3 H282224 10.783 6.309 0.752 0.7782 -0.4140 0.5532 5707TIP3 OH282225 8.755 8.271 14.173 0.9569 0.3595 0.0653 5707TIP3 H182226 8.848 8.287 14.160 2.0442 -3.0154 2.2170 5707TIP3 H282227 8.714 8.294 14.090 3.4377 3.2032 -0.5233 5708TIP3 OH282228 0.634 10.445 3.819 0.0773 0.1253 0.0901 5708TIP3 H182229 0.616 10.450 3.913 0.8333 -0.5217 0.2816 5708TIP3 H282230 0.617 10.533 3.787 -0.7118 0.2223 0.7308 5709TIP3 OH282231 8.441 6.119 13.323 -0.2470 0.3067 0.0383 5709TIP3 H182232 8.532 6.097 13.342 -0.4338 -1.4130 -0.8191 5709TIP3 H282233 8.395 6.106 13.406 -0.0303 -0.8097 -0.0064 5710TIP3 OH282234 0.194 3.644 1.761 -0.7876 0.3204 -0.1075 5710TIP3 H182235 0.287 3.663 1.750 -0.9975 1.3633 -0.1667 5710TIP3 H282236 0.172 3.678 1.847 -1.2890 0.8527 -0.4310 5711TIP3 OH282237 6.853 11.435 11.692 -0.0850 -0.2071 -0.3304 5711TIP3 H182238 6.793 11.509 11.681 -0.3633 -0.3991 -0.1497 5711TIP3 H282239 6.922 11.449 11.628 -1.0060 -0.6466 -1.4574 5712TIP3 OH282240 6.474 1.518 4.506 -0.0524 -0.0439 0.1502 5712TIP3 H182241 6.479 1.487 4.596 1.3696 1.3661 0.6046 5712TIP3 H282242 6.405 1.584 4.507 0.3389 0.3681 0.3507 5713TIP3 OH282243 0.078 4.698 0.666 -0.0753 -0.4179 -0.3855 5713TIP3 H182244 12.259 4.727 0.710 -0.3347 -0.2543 -0.9433 5713TIP3 H282245 0.142 4.686 0.736 -0.5912 -0.5541 0.0667 5714TIP3 OH282246 3.220 2.126 14.182 0.1812 0.7985 -0.4622 5714TIP3 H182247 3.313 2.117 14.162 0.4455 1.3624 0.4373 5714TIP3 H282248 3.218 2.177 0.030 -0.8385 -0.8955 0.6370 5715TIP3 OH282249 11.750 1.495 9.967 0.3257 0.5122 0.0362 5715TIP3 H182250 11.789 1.529 10.048 2.7784 1.1208 -1.2931 5715TIP3 H282251 11.709 1.413 9.993 -0.6927 1.6160 2.2334 5716TIP3 OH282252 9.881 8.931 10.150 0.1778 0.1928 -0.1367 5716TIP3 H182253 9.951 8.983 10.112 0.6148 -0.7472 -0.6683 5716TIP3 H282254 9.815 8.923 10.082 0.2120 -0.1132 -0.1389 5717TIP3 OH282255 0.908 4.949 10.031 -0.0927 0.7976 -0.1930 5717TIP3 H182256 0.993 4.949 10.077 0.2843 -2.2415 -0.7181 5717TIP3 H282257 0.843 4.951 10.101 0.4446 0.0869 0.3397 5718TIP3 OH282258 10.085 4.210 4.566 0.3843 0.0520 0.5301 5718TIP3 H182259 10.122 4.122 4.566 0.7555 0.2031 1.1864 5718TIP3 H282260 10.161 4.268 4.562 0.2063 0.3581 1.4086 5719TIP3 OH282261 8.110 4.035 10.282 -0.4540 -0.5686 -0.0516 5719TIP3 H182262 8.145 4.106 10.227 -2.8158 1.0090 0.3399 5719TIP3 H282263 8.109 3.959 10.224 1.9720 -0.3335 -0.5458 5720TIP3 OH282264 6.502 6.389 10.739 -0.1681 0.7787 0.2972 5720TIP3 H182265 6.490 6.320 10.805 1.2250 0.5626 0.3458 5720TIP3 H282266 6.537 6.463 10.788 -0.6961 1.1807 0.0680 5721TIP3 OH282267 10.272 3.172 13.539 0.1642 -0.0258 0.1298 5721TIP3 H182268 10.350 3.119 13.525 0.1129 -0.0086 -0.2425 5721TIP3 H282269 10.225 3.128 13.610 1.2845 0.8382 1.4663 5722TIP3 OH282270 10.875 1.313 0.665 -0.1456 0.0998 -0.3557 5722TIP3 H182271 10.960 1.321 0.708 -0.0503 -0.2017 -0.4815 5722TIP3 H282272 10.834 1.398 0.677 0.1969 0.2661 -0.3374 5723TIP3 OH282273 0.111 0.374 13.165 0.5760 -0.4334 -0.3407 5723TIP3 H182274 0.182 0.435 13.143 -0.1761 -0.1569 -2.2224 5723TIP3 H282275 0.079 0.343 13.080 -1.1821 -0.9739 0.4644 5724TIP3 OH282276 12.112 9.824 2.778 0.1082 -0.0586 0.0016 5724TIP3 H182277 12.167 9.900 2.799 -0.8865 0.6024 0.2745 5724TIP3 H282278 12.051 9.856 2.712 -0.6952 -0.4534 0.5375 5725TIP3 OH282279 3.865 2.007 13.137 -0.0376 -0.6164 0.4986 5725TIP3 H182280 3.846 2.101 13.143 -0.9792 -0.6181 -1.5760 5725TIP3 H282281 3.950 2.003 13.092 -0.2929 -0.7580 0.0270 5726TIP3 OH282282 9.550 9.974 9.874 -0.2534 0.0622 -0.7573 5726TIP3 H182283 9.503 9.906 9.825 0.0013 0.3898 -1.4743 5726TIP3 H282284 9.482 10.035 9.902 -0.5226 -0.6183 0.1358 5727TIP3 OH282285 0.278 0.253 3.790 0.7187 -0.7526 0.1951 5727TIP3 H182286 0.276 0.173 3.739 1.5636 0.0763 -1.2107 5727TIP3 H282287 0.302 0.321 3.727 0.0254 0.6083 1.3443 5728TIP3 OH282288 1.783 0.335 11.176 -0.5077 0.7353 0.5983 5728TIP3 H182289 1.751 0.416 11.217 -2.2066 -0.3200 1.4883 5728TIP3 H282290 1.726 0.323 11.100 0.0529 0.6205 0.1935 5729TIP3 OH282291 4.223 1.763 4.642 0.7509 0.2527 -0.0603 5729TIP3 H182292 4.174 1.811 4.575 2.2537 1.1990 -0.5310 5729TIP3 H282293 4.232 1.675 4.606 1.3382 0.6878 -1.0149 5730TIP3 OH282294 6.086 11.205 13.879 -0.0063 -0.2568 0.6450 5730TIP3 H182295 6.118 11.115 13.872 -0.0338 -0.1716 -0.9901 5730TIP3 H282296 6.089 11.225 13.972 1.7478 -1.3260 0.8596 5731TIP3 OH282297 10.294 4.077 4.859 0.6523 -0.1096 -0.5074 5731TIP3 H182298 10.254 4.050 4.776 0.0213 0.8648 -0.5373 5731TIP3 H282299 10.242 4.032 4.926 1.3621 -1.1511 -0.6319 5732TIP3 OH282300 9.228 10.416 2.481 0.2706 0.1699 -0.0735 5732TIP3 H182301 9.223 10.366 2.400 -1.8024 -1.7603 1.1430 5732TIP3 H282302 9.313 10.461 2.477 0.8946 -1.0967 -2.5696 5733TIP3 OH282303 6.935 5.557 5.540 -0.7663 -0.0532 -0.5173 5733TIP3 H182304 6.991 5.601 5.477 -0.3669 1.2929 0.7197 5733TIP3 H282305 6.914 5.473 5.499 0.7093 0.1402 -1.7657 5734TIP3 OH282306 3.288 8.749 9.457 0.0174 -0.4271 -0.7092 5734TIP3 H182307 3.309 8.745 9.551 -3.3536 -1.5781 0.1591 5734TIP3 H282308 3.267 8.658 9.433 0.0902 -0.0334 -2.3876 5735TIP3 OH282309 8.723 0.041 12.412 0.4753 0.1235 -0.0300 5735TIP3 H182310 8.710 0.085 12.328 1.0634 -0.1377 -0.2646 5735TIP3 H282311 8.740 0.112 12.474 -0.7399 0.3724 0.0267 5736TIP3 OH282312 9.017 3.490 1.448 -0.3618 -0.0290 0.2943 5736TIP3 H182313 9.099 3.441 1.441 -0.4986 -0.0727 -1.1691 5736TIP3 H282314 8.982 3.466 1.534 1.3733 0.3563 1.1459 5737TIP3 OH282315 9.288 5.870 10.031 -0.3348 0.1873 0.1305 5737TIP3 H182316 9.254 5.792 10.075 -0.2951 -0.5810 -1.1545 5737TIP3 H282317 9.280 5.939 10.097 -0.9128 -0.7614 1.1061 5738TIP3 OH282318 10.960 6.973 2.242 -0.1074 0.0672 0.1919 5738TIP3 H182319 10.904 6.914 2.191 2.7280 -1.5661 -1.3013 5738TIP3 H282320 10.955 7.057 2.195 -0.2412 -0.4479 -0.7448 5739TIP3 OH282321 9.803 12.133 9.769 0.1251 0.1157 0.6006 5739TIP3 H182322 9.775 12.069 9.833 1.1298 -1.1492 -0.1752 5739TIP3 H282323 9.898 12.135 9.777 0.2214 0.3560 -0.4516 5740TIP3 OH282324 3.867 6.640 2.550 -0.0442 -0.3903 0.2677 5740TIP3 H182325 3.943 6.636 2.608 1.0979 -3.0940 -1.2119 5740TIP3 H282326 3.904 6.629 2.462 -2.1418 -1.7512 -0.5133 5741TIP3 OH282327 10.211 7.365 11.418 -0.0509 0.3917 -0.2483 5741TIP3 H182328 10.281 7.324 11.367 0.4390 -0.2251 0.8762 5741TIP3 H282329 10.134 7.312 11.400 0.4640 -0.7762 0.7899 5742TIP3 OH282330 9.513 4.319 4.206 0.5153 -0.0563 0.2957 5742TIP3 H182331 9.494 4.240 4.156 1.4461 1.0661 -2.0436 5742TIP3 H282332 9.431 4.368 4.206 0.6376 0.1699 -0.6616 5743TIP3 OH282333 8.934 2.655 5.735 -0.2683 0.4308 -0.1407 5743TIP3 H182334 9.026 2.680 5.748 -0.6253 2.0904 -0.6130 5743TIP3 H282335 8.920 2.583 5.796 1.7821 -0.9464 -1.1841 5744TIP3 OH282336 1.643 1.095 2.096 0.0735 -0.4139 0.6840 5744TIP3 H182337 1.669 1.167 2.154 0.0785 0.5512 -0.4800 5744TIP3 H282338 1.664 1.126 2.008 -0.2327 -1.7164 0.1270 5745TIP3 OH282339 8.822 8.838 12.800 -0.4026 0.2651 0.5595 5745TIP3 H182340 8.732 8.807 12.801 -0.1664 -0.4477 -0.0561 5745TIP3 H282341 8.836 8.871 12.889 -1.0382 -0.2745 0.8724 5746TIP3 OH282342 8.941 6.007 11.754 0.1364 -0.3656 -0.1265 5746TIP3 H182343 8.965 6.007 11.847 1.4985 1.5319 -0.4182 5746TIP3 H282344 8.999 5.941 11.715 -0.0841 -0.8109 0.2967 5747TIP3 OH282345 6.358 7.814 10.043 -0.6350 -0.0690 0.2737 5747TIP3 H182346 6.330 7.878 9.978 0.5828 1.0093 0.7610 5747TIP3 H282347 6.453 7.808 10.031 -0.6138 -1.1018 0.8436 5748TIP3 OH282348 0.374 2.208 2.042 -0.0939 -0.2239 -0.1937 5748TIP3 H182349 0.402 2.255 1.964 2.7374 0.4133 1.0811 5748TIP3 H282350 0.280 2.195 2.030 -0.1085 1.5755 -2.7609 5749TIP3 OH282351 9.851 12.024 1.635 0.1540 -0.3144 0.7179 5749TIP3 H182352 9.899 12.073 1.568 1.7317 -2.3215 0.2870 5749TIP3 H282353 9.905 12.033 1.714 0.6461 -1.6065 0.5444 5750TIP3 OH282354 3.805 1.074 13.147 -0.1832 -0.2449 0.3245 5750TIP3 H182355 3.879 1.095 13.204 0.4880 -1.0315 -0.2402 5750TIP3 H282356 3.743 1.146 13.161 0.6357 0.3653 0.8885 5751TIP3 OH282357 6.448 6.366 12.902 -0.0027 0.0811 -0.4403 5751TIP3 H182358 6.424 6.315 12.980 0.9454 -0.2536 -0.3484 5751TIP3 H282359 6.509 6.310 12.855 -0.1947 0.4848 -1.1821 5752TIP3 OH282360 4.653 0.402 4.548 -0.2624 -0.3328 0.3012 5752TIP3 H182361 4.705 0.322 4.562 0.5400 -0.1540 -1.4345 5752TIP3 H282362 4.708 0.456 4.491 -1.7337 0.5169 -0.3447 5753TIP3 OH282363 3.804 1.114 1.225 -0.0040 -0.0409 0.1936 5753TIP3 H182364 3.804 1.019 1.234 -1.6320 -0.2130 -1.1411 5753TIP3 H282365 3.731 1.133 1.165 0.7557 1.9851 -0.1890 5754TIP3 OH282366 1.807 9.702 3.109 0.1966 -0.6990 0.3111 5754TIP3 H182367 1.864 9.749 3.048 1.6196 -1.7435 0.7865 5754TIP3 H282368 1.779 9.768 3.172 1.5666 -0.3293 0.5487 5755TIP3 OH282369 8.530 11.245 11.421 0.3125 -0.5163 -0.3766 5755TIP3 H182370 8.494 11.278 11.339 1.1414 -0.3289 -0.6807 5755TIP3 H282371 8.454 11.228 11.476 -0.1882 2.6929 0.1075 5756TIP3 OH282372 10.718 5.180 3.750 -0.5418 0.7824 -0.8073 5756TIP3 H182373 10.755 5.171 3.662 -0.8886 -1.6772 -0.7745 5756TIP3 H282374 10.641 5.236 3.738 1.4481 3.5656 -1.3531 5757TIP3 OH282375 9.354 1.794 3.272 -0.0035 -0.9388 -0.0756 5757TIP3 H182376 9.377 1.726 3.209 1.5735 1.0211 -1.7084 5757TIP3 H282377 9.428 1.854 3.273 0.3391 -1.1033 4.1295 5758TIP3 OH282378 6.909 1.562 9.926 -0.1527 1.0107 0.3632 5758TIP3 H182379 6.883 1.554 9.834 -0.7364 2.8070 0.3462 5758TIP3 H282380 7.004 1.566 9.924 -0.1926 1.8844 -0.2580 5759TIP3 OH282381 7.889 3.189 1.340 -0.2890 0.2116 0.6067 5759TIP3 H182382 7.891 3.284 1.329 0.9278 0.3799 1.9861 5759TIP3 H282383 7.950 3.156 1.274 -0.1958 0.4282 0.5846 5760TIP3 OH282384 3.990 9.866 2.526 0.0906 -0.1325 0.0495 5760TIP3 H182385 3.947 9.822 2.599 -1.5234 2.0158 0.4868 5760TIP3 H282386 4.034 9.941 2.565 1.7819 -0.6261 -0.8196 5761TIP3 OH282387 11.023 2.980 9.628 0.1500 0.0978 0.1678 5761TIP3 H182388 10.947 2.921 9.632 0.2578 -0.0885 -0.3590 5761TIP3 H282389 11.000 3.043 9.559 0.1487 0.5133 0.5414 5762TIP3 OH282390 2.825 1.973 8.503 0.1653 0.3859 -0.4280 5762TIP3 H182391 2.869 1.905 8.453 0.2445 -0.2884 0.5313 5762TIP3 H282392 2.896 2.021 8.546 0.0377 0.2737 -0.0944 5763TIP3 OH282393 1.551 0.981 9.691 -0.3175 0.7185 0.0517 5763TIP3 H182394 1.486 1.015 9.753 1.1498 1.5513 1.1980 5763TIP3 H282395 1.526 1.018 9.607 -1.1089 1.3251 0.5429 5764TIP3 OH282396 8.101 8.783 0.880 0.0566 0.6549 -0.6876 5764TIP3 H182397 8.031 8.721 0.901 -0.0647 1.7090 2.6366 5764TIP3 H282398 8.056 8.856 0.836 0.0522 -1.0112 -3.6854 5765TIP3 OH282399 9.234 2.585 0.552 0.6224 0.8790 0.0774 5765TIP3 H182400 9.296 2.658 0.562 2.8537 -0.9564 0.3406 5765TIP3 H282401 9.287 2.506 0.565 -1.5782 -0.8505 -0.8121 5766TIP3 OH282402 7.881 10.941 12.361 0.5316 0.5690 -0.4244 5766TIP3 H182403 7.870 10.847 12.352 0.4058 0.3732 1.3192 5766TIP3 H282404 7.929 10.952 12.444 1.2752 1.9994 -1.0032 5767TIP3 OH282405 1.274 8.706 10.356 -0.5529 -0.2001 0.5278 5767TIP3 H182406 1.334 8.732 10.426 1.1030 -1.5249 -0.3104 5767TIP3 H282407 1.286 8.772 10.288 -0.7496 0.0546 0.7415 5768TIP3 OH282408 8.121 6.431 12.718 -0.1822 -0.1422 -0.7269 5768TIP3 H182409 8.032 6.464 12.706 0.5750 2.4038 0.0676 5768TIP3 H282410 8.120 6.389 12.804 -0.7622 -0.6624 -0.9860 5769TIP3 OH282411 5.817 8.446 0.121 0.5075 0.5999 -0.1133 5769TIP3 H182412 5.899 8.416 0.081 0.6079 -1.8815 1.7220 5769TIP3 H282413 5.845 8.494 0.199 0.2787 -1.2286 1.1475 5770TIP3 OH282414 4.944 5.618 12.992 0.4556 0.0747 0.4179 5770TIP3 H182415 4.880 5.688 12.977 0.4110 0.0446 0.4676 5770TIP3 H282416 4.944 5.568 12.911 0.6758 0.2832 0.2891 5771TIP3 OH282417 12.038 10.082 10.057 0.4425 -0.0265 -0.1147 5771TIP3 H182418 11.967 10.027 10.090 1.4878 -0.3939 1.6223 5771TIP3 H282419 12.085 10.110 10.135 2.4403 -0.1050 -1.2188 5772TIP3 OH282420 12.040 12.015 11.671 -0.2289 0.2637 0.7027 5772TIP3 H182421 12.042 12.109 11.686 -3.2763 0.5293 0.0646 5772TIP3 H282422 11.999 11.979 11.750 -1.5308 -0.1884 -0.1590 5773TIP3 OH282423 6.346 7.750 10.509 0.0743 -0.1971 0.4374 5773TIP3 H182424 6.278 7.815 10.525 -0.7538 -1.0063 0.3056 5773TIP3 H282425 6.301 7.666 10.517 0.1996 -0.7644 -3.0351 5774TIP3 OH282426 4.889 5.361 0.314 0.3298 -0.1167 0.0764 5774TIP3 H182427 4.802 5.400 0.305 -0.0349 -0.5212 1.6040 5774TIP3 H282428 4.904 5.316 0.231 -0.2175 1.3095 -0.8236 5775TIP3 OH282429 4.450 9.162 3.609 0.4072 -0.4376 -0.3644 5775TIP3 H182430 4.486 9.117 3.533 2.2333 -1.7851 1.2340 5775TIP3 H282431 4.526 9.197 3.655 -0.3384 -2.1366 2.3624 5776TIP3 OH282432 10.336 10.118 11.314 -0.0011 -0.2564 0.1170 5776TIP3 H182433 10.315 10.168 11.235 -2.1738 -1.0804 0.0895 5776TIP3 H282434 10.310 10.028 11.293 2.5945 -1.2132 0.6210 5777TIP3 OH282435 1.635 5.638 4.303 -0.4535 -0.2740 -0.3652 5777TIP3 H182436 1.705 5.600 4.356 1.0380 1.3368 -1.0588 5777TIP3 H282437 1.581 5.563 4.276 0.7699 -1.5259 0.5252 5778TIP3 OH282438 10.184 9.752 11.672 0.4530 -0.0048 -0.2545 5778TIP3 H182439 10.142 9.679 11.626 0.8622 -1.9724 2.2385 5778TIP3 H282440 10.273 9.721 11.690 0.0193 0.1456 2.6663 5779TIP3 OH282441 0.668 5.520 10.298 0.5213 -0.1288 0.0920 5779TIP3 H182442 0.728 5.565 10.358 1.0478 -1.4643 0.6026 5779TIP3 H282443 0.580 5.548 10.326 0.8628 1.8122 -0.6393 5780TIP3 OH282444 3.382 11.716 12.808 -0.0509 -1.2203 -0.1185 5780TIP3 H182445 3.364 11.749 12.720 -1.1587 -0.5834 0.3208 5780TIP3 H282446 3.427 11.633 12.795 -1.6378 -1.9381 -1.3133 5781TIP3 OH282447 0.939 0.054 12.373 0.5111 -0.7252 0.2286 5781TIP3 H182448 0.906 0.046 12.284 2.5378 -3.1343 -0.4394 5781TIP3 H282449 1.015 0.112 12.366 2.2706 -2.9319 -0.2446 5782TIP3 OH282450 0.369 10.865 5.355 -0.0973 -0.2205 0.4762 5782TIP3 H182451 0.289 10.910 5.331 -0.1001 0.8384 2.3167 5782TIP3 H282452 0.375 10.792 5.292 -1.0353 1.2338 -1.4196 5783TIP3 OH282453 0.456 6.855 9.209 -0.0145 0.1084 -0.1315 5783TIP3 H182454 0.389 6.895 9.153 0.9661 1.4522 -0.3897 5783TIP3 H282455 0.484 6.925 9.268 0.9716 -0.4928 0.1477 5784TIP3 OH282456 4.336 9.756 1.426 0.1121 -0.3157 0.0249 5784TIP3 H182457 4.279 9.831 1.441 0.9467 0.8452 -2.1072 5784TIP3 H282458 4.416 9.776 1.475 0.4651 0.4093 -0.8133 5785TIP3 OH282459 3.940 7.630 2.033 0.1071 0.0976 -0.3541 5785TIP3 H182460 3.859 7.588 2.063 -0.6820 0.5239 -1.8175 5785TIP3 H282461 3.984 7.658 2.114 -1.5506 0.5147 0.4379 5786TIP3 OH282462 0.342 1.377 8.873 0.2365 0.1269 -0.3082 5786TIP3 H182463 0.250 1.356 8.889 0.3128 -0.0110 -0.0428 5786TIP3 H282464 0.384 1.372 8.959 0.8684 -1.6879 -0.6683 5787TIP3 OH282465 5.651 7.697 13.895 -0.3096 -0.1370 -0.5140 5787TIP3 H182466 5.735 7.667 13.932 0.0979 -1.1020 -2.1290 5787TIP3 H282467 5.654 7.792 13.905 1.1739 -0.1100 -0.8579 5788TIP3 OH282468 8.481 7.289 10.381 0.4194 0.2692 0.3574 5788TIP3 H182469 8.545 7.357 10.362 -0.5690 0.6740 -1.8074 5788TIP3 H282470 8.472 7.240 10.299 -2.2163 0.4178 0.4555 5789TIP3 OH282471 4.186 1.175 3.564 0.2539 -0.7378 -0.0307 5789TIP3 H182472 4.213 1.093 3.605 2.0208 -1.8000 -2.9802 5789TIP3 H282473 4.253 1.238 3.590 3.7296 -2.3390 -3.9048 5790TIP3 OH282474 8.481 1.172 9.658 0.0220 -0.2795 -0.2877 5790TIP3 H182475 8.443 1.254 9.691 1.0595 0.0510 0.1170 5790TIP3 H282476 8.430 1.103 9.700 1.3315 0.1088 2.1567 5791TIP3 OH282477 3.761 7.061 4.811 0.0310 0.0626 0.0229 5791TIP3 H182478 3.828 7.117 4.850 2.2086 -1.3576 -1.4702 5791TIP3 H282479 3.799 6.973 4.813 -1.4676 -0.6811 -1.5639 5792TIP3 OH282480 11.384 0.549 0.890 -0.1651 0.1823 0.6089 5792TIP3 H182481 11.367 0.508 0.975 2.8393 -0.2948 1.0738 5792TIP3 H282482 11.379 0.477 0.827 -0.9161 0.2717 0.5523 5793TIP3 OH282483 11.923 8.474 2.600 -0.9387 0.4993 -0.0267 5793TIP3 H182484 11.960 8.551 2.557 -0.4494 1.0293 1.2776 5793TIP3 H282485 11.962 8.400 2.553 -1.0907 1.0342 -1.0275 5794TIP3 OH282486 6.558 0.460 13.420 0.0348 -0.2249 -0.1455 5794TIP3 H182487 6.640 0.414 13.438 0.8134 0.1671 -2.4217 5794TIP3 H282488 6.568 0.544 13.465 0.2700 -0.7196 0.7558 5795TIP3 OH282489 1.965 4.094 11.282 -0.0934 0.5201 0.8634 5795TIP3 H182490 1.999 4.169 11.234 -1.7328 0.2934 -0.7462 5795TIP3 H282491 1.912 4.132 11.352 -0.0319 0.8682 0.7209 5796TIP3 OH282492 0.803 8.730 1.567 -0.0295 0.7710 0.0259 5796TIP3 H182493 0.827 8.668 1.498 0.9056 1.4180 -0.2490 5796TIP3 H282494 0.707 8.727 1.570 -0.1098 1.0142 -1.5795 5797TIP3 OH282495 3.974 7.142 12.806 -0.5078 -0.0702 -0.1037 5797TIP3 H182496 4.012 7.131 12.893 -0.1561 -0.8782 -0.3491 5797TIP3 H282497 3.887 7.177 12.822 0.1046 1.2487 0.4944 5798TIP3 OH282498 7.080 11.475 4.637 -0.3126 -0.0635 0.0883 5798TIP3 H182499 7.156 11.530 4.620 0.9341 -1.3432 1.2472 5798TIP3 H282500 7.017 11.498 4.568 1.2099 0.8587 -1.0487 5799TIP3 OH282501 4.521 3.392 1.910 -0.3802 -0.2985 -0.2402 5799TIP3 H182502 4.426 3.379 1.918 -0.3866 0.2589 0.7705 5799TIP3 H282503 4.541 3.364 1.821 -1.4248 -0.8427 -0.3323 5800TIP3 OH282504 2.872 9.858 0.120 0.4395 -0.3050 -0.0049 5800TIP3 H182505 2.888 9.889 0.030 -1.7244 -0.9330 -0.6687 5800TIP3 H282506 2.792 9.904 0.147 -0.9963 -2.7635 0.2153 5801TIP3 OH282507 11.018 5.941 11.260 -0.2517 0.1238 0.1402 5801TIP3 H182508 11.088 5.963 11.321 -0.1848 2.3593 -0.6329 5801TIP3 H282509 11.049 5.974 11.176 -0.9037 -1.7259 -0.8902 5802TIP3 OH282510 6.593 11.586 12.926 -0.5178 -0.0573 0.4567 5802TIP3 H182511 6.670 11.535 12.951 1.0647 1.6090 -0.7148 5802TIP3 H282512 6.609 11.673 12.962 -1.5013 0.5078 -0.4248 5803TIP3 OH282513 12.204 2.834 13.710 -0.9602 0.1490 0.2983 5803TIP3 H182514 12.236 2.918 13.677 0.5533 -0.6159 -0.2688 5803TIP3 H282515 12.114 2.828 13.678 -0.3579 0.5655 -1.5945 5804TIP3 OH282516 0.570 5.990 2.029 -0.0518 0.2375 -0.4281 5804TIP3 H182517 0.520 5.909 2.021 -1.2598 0.6271 2.2948 5804TIP3 H282518 0.658 5.966 1.998 -0.8575 -1.5494 -1.5063 5805TIP3 OH282519 9.824 3.597 9.977 -0.1517 0.0545 0.3358 5805TIP3 H182520 9.857 3.616 10.065 0.7002 0.8948 -0.1486 5805TIP3 H282521 9.773 3.674 9.953 1.0456 0.5946 -0.5644 5806TIP3 OH282522 2.614 1.669 13.711 -0.1202 -0.0798 0.0186 5806TIP3 H182523 2.600 1.593 13.768 1.5522 -1.3381 -1.1763 5806TIP3 H282524 2.533 1.675 13.659 -1.0017 0.1034 1.3629 5807TIP3 OH282525 7.792 5.446 13.969 -0.4719 0.0758 0.7503 5807TIP3 H182526 7.747 5.504 14.030 -0.6813 0.5153 0.1777 5807TIP3 H282527 7.774 5.358 14.002 -0.0057 0.3266 1.7269 5808TIP3 OH282528 5.111 4.024 12.843 0.5493 0.2068 -0.2914 5808TIP3 H182529 5.146 4.020 12.755 -1.0815 -2.4405 -0.9332 5808TIP3 H282530 5.023 3.986 12.836 -0.0064 0.7902 2.3123 5809TIP3 OH282531 2.501 7.005 0.134 0.1211 0.5543 -0.2308 5809TIP3 H182532 2.575 6.969 0.183 -0.8158 0.7853 1.4083 5809TIP3 H282533 2.493 7.095 0.166 -1.1713 0.3833 -0.0541 5810TIP3 OH282534 0.028 9.195 11.999 -1.0017 -0.1022 -0.3852 5810TIP3 H182535 12.219 9.235 12.051 -0.4483 -0.4089 0.6159 5810TIP3 H282536 0.102 9.187 12.060 -0.4417 -0.7674 -1.1327 5811TIP3 OH282537 0.564 5.456 4.914 0.6534 0.1840 0.0933 5811TIP3 H182538 0.575 5.420 5.002 -0.8498 2.1414 1.1576 5811TIP3 H282539 0.470 5.450 4.898 0.6985 1.3518 -0.6879 5812TIP3 OH282540 0.265 6.071 11.869 0.2980 0.2903 -0.5514 5812TIP3 H182541 0.262 5.991 11.817 2.6188 -0.1592 -0.1009 5812TIP3 H282542 0.239 6.140 11.808 -0.2191 -0.5941 -1.3627 5813TIP3 OH282543 12.075 11.366 4.319 -0.4313 -0.1647 0.1474 5813TIP3 H182544 12.089 11.274 4.295 -0.3228 -0.0300 -0.3191 5813TIP3 H282545 12.028 11.362 4.402 -1.3708 -0.6634 -0.3837 5814TIP3 OH282546 4.938 7.187 14.147 0.2316 -0.2184 0.0463 5814TIP3 H182547 4.875 7.140 14.092 0.1395 -0.0554 0.0113 5814TIP3 H282548 4.997 7.119 14.180 0.6792 -0.2353 -0.7661 5815TIP3 OH282549 11.833 4.566 12.187 -0.2051 0.0789 0.4216 5815TIP3 H182550 11.805 4.547 12.097 -2.1431 0.0194 0.9868 5815TIP3 H282551 11.881 4.489 12.214 -0.0878 -0.1410 -0.3827 5816TIP3 OH282552 4.043 3.076 11.481 0.1247 -0.3293 0.2543 5816TIP3 H182553 3.997 3.146 11.436 -1.8097 -1.3288 0.5610 5816TIP3 H282554 4.135 3.088 11.458 -0.1902 2.0830 0.0474 5817TIP3 OH282555 10.407 0.831 12.173 -0.1152 0.0753 -0.3453 5817TIP3 H182556 10.452 0.825 12.089 0.4810 1.1932 -0.1352 5817TIP3 H282557 10.320 0.797 12.156 0.2674 -0.5085 -1.2048 5818TIP3 OH282558 4.858 2.259 0.838 0.0781 -0.0186 -0.1900 5818TIP3 H182559 4.793 2.317 0.875 -1.6214 -0.8807 -1.6526 5818TIP3 H282560 4.833 2.171 0.867 -0.5998 -0.5761 -2.2819 5819TIP3 OH282561 0.894 3.553 2.281 0.4053 0.3532 -0.2245 5819TIP3 H182562 0.985 3.554 2.312 0.4017 -0.5742 -0.1446 5819TIP3 H282563 0.895 3.607 2.202 0.9528 0.6252 -0.0412 5820TIP3 OH282564 10.327 11.821 0.809 0.1933 -0.1953 0.3435 5820TIP3 H182565 10.353 11.830 0.901 -1.0784 1.9113 0.5549 5820TIP3 H282566 10.251 11.763 0.811 0.1947 -0.1897 0.6102 5821TIP3 OH282567 11.111 1.387 9.127 -0.9360 -0.0799 0.4135 5821TIP3 H182568 11.078 1.367 9.040 0.4366 -0.6133 -0.0087 5821TIP3 H282569 11.206 1.391 9.117 -0.7852 0.4920 1.7599 5822TIP3 OH282570 3.402 10.762 12.858 -0.8951 -0.0380 0.1672 5822TIP3 H182571 3.420 10.706 12.934 -1.7458 0.0467 0.4413 5822TIP3 H282572 3.453 10.841 12.875 1.9213 -1.4087 -1.1705 5823TIP3 OH282573 5.442 11.924 11.846 -0.3015 -0.2917 -0.1944 5823TIP3 H182574 5.436 11.880 11.761 -0.0241 -1.4728 0.3762 5823TIP3 H282575 5.356 11.908 11.886 -0.9420 1.4382 -0.7723 5824TIP3 OH282576 8.119 2.404 0.645 -0.2398 -0.3651 -0.3373 5824TIP3 H182577 8.038 2.359 0.670 -0.2323 -0.7526 -0.9925 5824TIP3 H282578 8.095 2.452 0.565 0.2831 -0.7945 -0.7543 5825TIP3 OH282579 8.833 5.082 3.969 -0.1404 -0.0269 -0.5722 5825TIP3 H182580 8.874 5.141 3.906 -0.2640 0.3948 -0.2630 5825TIP3 H282581 8.799 5.140 4.037 0.9204 -0.5492 0.4206 5826TIP3 OH282582 2.283 7.594 11.662 0.1167 -0.9065 0.0032 5826TIP3 H182583 2.271 7.637 11.577 1.4296 -2.2627 -0.9217 5826TIP3 H282584 2.377 7.596 11.677 0.0866 -2.3131 0.5153 5827TIP3 OH282585 1.756 3.548 12.035 -0.0285 -0.4686 -0.1269 5827TIP3 H182586 1.801 3.503 11.964 -0.6193 -1.4897 0.1186 5827TIP3 H282587 1.664 3.528 12.021 -0.1741 -0.4610 0.7614 5828TIP3 OH282588 0.924 12.229 3.225 0.2616 0.0640 0.6406 5828TIP3 H182589 0.976 0.004 3.154 0.4543 0.1153 0.8061 5828TIP3 H282590 0.856 12.178 3.182 -0.1344 0.7803 0.4004 5829TIP3 OH282591 2.737 10.359 3.785 -0.3084 0.2246 0.5952 5829TIP3 H182592 2.770 10.275 3.817 -0.1210 -0.1086 -0.4410 5829TIP3 H282593 2.816 10.408 3.760 -0.4991 0.0909 -0.2851 5830TIP3 OH282594 6.340 2.528 0.568 0.2715 0.2528 -0.0823 5830TIP3 H182595 6.349 2.560 0.657 -1.2048 -0.1899 0.2599 5830TIP3 H282596 6.385 2.592 0.514 0.6033 0.8807 0.9162 5831TIP3 OH282597 7.828 5.370 12.176 -0.1116 -0.6985 -0.0484 5831TIP3 H182598 7.911 5.343 12.137 -0.2325 -0.9600 -0.1328 5831TIP3 H282599 7.835 5.464 12.186 0.5004 -0.8110 0.6567 5832TIP3 OH282600 9.969 9.540 1.190 0.4596 -0.0959 0.3904 5832TIP3 H182601 9.877 9.569 1.189 0.4860 0.3434 3.0401 5832TIP3 H282602 9.965 9.447 1.172 -0.4014 0.1075 -0.5456 5833TIP3 OH282603 2.465 3.353 13.881 0.0541 0.1326 -0.1819 5833TIP3 H182604 2.418 3.270 13.868 0.0430 0.2582 -1.0002 5833TIP3 H282605 2.412 3.418 13.835 1.0872 0.2527 -1.2360 5834TIP3 OH282606 4.678 6.848 0.020 -0.1776 -0.5407 0.1931 5834TIP3 H182607 4.716 6.859 14.166 -0.5696 0.2271 0.1131 5834TIP3 H282608 4.743 6.797 0.068 0.2695 -0.5394 -0.3963 5835TIP3 OH282609 4.102 5.353 12.254 0.8057 0.2560 -0.3159 5835TIP3 H182610 4.171 5.323 12.313 2.5182 0.1135 -2.2755 5835TIP3 H282611 4.029 5.376 12.312 2.4639 0.3860 1.8441 5836TIP3 OH282612 2.798 1.646 0.870 -0.8957 0.2704 0.0223 5836TIP3 H182613 2.733 1.701 0.826 -1.8384 0.9864 2.1661 5836TIP3 H282614 2.878 1.699 0.869 -0.4794 -0.3094 -1.9787 5837TIP3 OH282615 1.511 5.972 1.254 -0.2144 0.5628 0.3263 5837TIP3 H182616 1.439 5.929 1.301 0.4311 -0.4341 0.4420 5837TIP3 H282617 1.510 5.933 1.167 0.6316 -0.0169 0.5574 5838TIP3 OH282618 3.776 9.074 2.291 0.3913 -0.2011 0.6644 5838TIP3 H182619 3.720 9.119 2.355 -2.6293 -1.2122 -1.0450 5838TIP3 H282620 3.791 9.139 2.223 1.1858 0.0132 1.0374 5839TIP3 OH282621 10.549 3.988 0.907 0.0283 -0.9216 -0.2304 5839TIP3 H182622 10.636 3.956 0.885 -0.0615 0.4405 -2.9730 5839TIP3 H282623 10.489 3.932 0.858 -0.4755 -0.4048 -0.2215 5840TIP3 OH282624 11.342 0.728 5.419 -0.5203 -0.0179 -0.1777 5840TIP3 H182625 11.406 0.659 5.433 0.1531 0.1343 -2.1730 5840TIP3 H282626 11.257 0.684 5.424 -0.1850 -0.6159 0.3935 5841TIP3 OH282627 2.741 7.439 11.648 0.1429 -0.1101 0.1370 5841TIP3 H182628 2.802 7.381 11.693 0.1437 -2.5151 -2.6124 5841TIP3 H282629 2.663 7.440 11.704 1.0824 -0.6560 1.5146 5842TIP3 OH282630 4.742 9.673 13.614 -0.5454 0.0032 0.1827 5842TIP3 H182631 4.666 9.622 13.639 0.5399 -1.7350 0.1039 5842TIP3 H282632 4.715 9.764 13.624 -2.8319 -0.5477 -0.5025 5843TIP3 OH282633 10.978 3.906 11.493 -0.4104 0.1235 -0.4400 5843TIP3 H182634 10.937 3.960 11.560 1.9487 -0.4410 1.6299 5843TIP3 H282635 11.029 3.969 11.440 1.2215 0.2040 1.1075 5844TIP3 OH282636 9.945 8.103 2.632 -0.3432 0.3996 0.3714 5844TIP3 H182637 9.928 8.196 2.646 0.3659 0.2862 2.3356 5844TIP3 H282638 9.920 8.061 2.714 -0.1133 -1.0794 -0.2760 5845TIP3 OH282639 8.696 5.307 9.486 0.1753 -0.0728 0.1621 5845TIP3 H182640 8.694 5.212 9.471 0.8249 -0.0018 -0.3833 5845TIP3 H282641 8.774 5.321 9.539 0.3400 0.2131 -0.1561 5846TIP3 OH282642 11.873 4.742 10.598 0.7482 0.2342 0.4809 5846TIP3 H182643 11.911 4.779 10.678 1.6703 0.9561 -0.2669 5846TIP3 H282644 11.940 4.683 10.564 1.5349 1.9666 -1.1763 5847TIP3 OH282645 10.820 9.307 0.238 0.1750 0.2563 -0.1657 5847TIP3 H182646 10.821 9.211 0.235 -2.1305 0.1893 -0.5981 5847TIP3 H282647 10.774 9.333 0.159 -0.1903 1.6606 0.4745 5848TIP3 OH282648 8.507 1.940 10.240 -0.5107 -0.4958 0.3264 5848TIP3 H182649 8.561 1.884 10.296 1.8160 -0.4589 -1.7200 5848TIP3 H282650 8.555 2.022 10.235 -1.4050 -0.0051 -0.5868 5849TIP3 OH282651 3.930 3.564 12.700 -0.6573 0.4189 -0.4351 5849TIP3 H182652 3.898 3.486 12.655 -0.1956 -0.8583 1.3275 5849TIP3 H282653 4.024 3.565 12.683 -0.6841 0.6914 -0.5822 5850TIP3 OH282654 2.364 3.763 9.831 0.2178 -0.0726 -0.3440 5850TIP3 H182655 2.408 3.830 9.883 -0.9708 0.7872 -0.3903 5850TIP3 H282656 2.434 3.720 9.782 0.9554 1.5864 -0.8249 5851TIP3 OH282657 4.630 1.241 2.786 0.0911 0.4820 0.2888 5851TIP3 H182658 4.607 1.330 2.758 0.3897 0.7716 0.9545 5851TIP3 H282659 4.705 1.218 2.732 0.6469 1.0298 0.8102 5852TIP3 OH282660 1.839 3.629 10.058 -0.5348 0.0276 -0.5393 5852TIP3 H182661 1.842 3.648 10.151 -0.5607 0.5499 -0.6383 5852TIP3 H282662 1.808 3.538 10.052 -2.0155 0.4656 -0.0705 5853TIP3 OH282663 11.897 8.967 12.058 0.5542 0.3785 -0.2244 5853TIP3 H182664 11.825 8.997 12.003 -1.6017 -2.1273 1.0299 5853TIP3 H282665 11.974 8.973 12.002 -1.0343 0.7240 -2.5139 5854TIP3 OH282666 7.564 1.857 12.230 0.2404 -0.2622 -0.0989 5854TIP3 H182667 7.614 1.803 12.169 0.3251 -0.1802 -0.1027 5854TIP3 H282668 7.579 1.816 12.315 2.9801 1.6152 0.4297 5855TIP3 OH282669 4.608 1.874 11.162 -0.1044 0.0315 -0.1922 5855TIP3 H182670 4.521 1.870 11.201 -0.1964 -0.9801 -0.4728 5855TIP3 H282671 4.600 1.937 11.091 -1.1870 -1.5818 -1.5833 5856TIP3 OH282672 10.581 7.300 3.475 -0.3518 -0.5244 -0.0993 5856TIP3 H182673 10.666 7.345 3.469 -0.6128 -0.0506 -0.3137 5856TIP3 H282674 10.592 7.237 3.546 -0.0659 0.0808 0.4029 5857TIP3 OH282675 7.475 10.527 1.486 -0.7552 -0.0816 -0.4591 5857TIP3 H182676 7.455 10.530 1.580 -1.5776 0.2787 -0.6369 5857TIP3 H282677 7.536 10.600 1.472 -2.7925 1.6938 -0.6716 5858TIP3 OH282678 6.942 11.568 10.746 -0.2012 -0.2974 -0.1150 5858TIP3 H182679 6.931 11.499 10.812 1.2268 0.1879 0.6677 5858TIP3 H282680 6.857 11.573 10.702 -0.6041 -1.9132 0.4362 5859TIP3 OH282681 3.863 1.658 3.957 0.0386 0.2695 -0.1521 5859TIP3 H182682 3.930 1.590 3.957 -1.5656 -1.4874 -2.3312 5859TIP3 H282683 3.828 1.657 4.047 1.8323 0.1840 0.5913 5860TIP3 OH282684 1.517 11.685 11.436 -0.4573 0.0546 -0.2081 5860TIP3 H182685 1.590 11.746 11.431 0.2377 -0.5670 1.6112 5860TIP3 H282686 1.555 11.600 11.416 -0.1788 -0.5716 2.5285 5861TIP3 OH282687 2.387 10.143 12.641 0.0213 -0.5954 -0.3911 5861TIP3 H182688 2.336 10.062 12.636 0.3775 -0.7471 -1.8007 5861TIP3 H282689 2.454 10.125 12.706 -0.9897 -0.7871 0.6393 5862TIP3 OH282690 6.994 7.287 10.186 -0.6970 -0.0974 -0.6405 5862TIP3 H182691 7.044 7.238 10.251 -0.6046 -0.4854 -0.9955 5862TIP3 H282692 6.910 7.305 10.228 -0.2488 0.5802 -0.0329 5863TIP3 OH282693 3.210 2.482 9.790 -0.4358 -0.1779 0.5058 5863TIP3 H182694 3.286 2.426 9.773 -0.1062 0.5691 -0.5415 5863TIP3 H282695 3.174 2.501 9.703 0.5577 2.7374 0.6238 5864TIP3 OH282696 3.727 2.419 3.097 0.2445 -0.1599 -0.2287 5864TIP3 H182697 3.687 2.479 3.034 0.6763 2.0765 1.4899 5864TIP3 H282698 3.821 2.422 3.075 0.5056 1.2475 0.9224 5865TIP3 OH282699 8.996 11.125 11.206 -0.2988 0.3884 0.2988 5865TIP3 H182700 8.976 11.042 11.162 0.0158 1.6872 -2.4786 5865TIP3 H282701 9.077 11.107 11.254 -0.1658 -0.8795 -0.3511 5866TIP3 OH282702 9.780 11.675 9.222 0.0209 -0.4756 0.2766 5866TIP3 H182703 9.754 11.765 9.199 0.8018 0.2975 2.1808 5866TIP3 H282704 9.724 11.652 9.296 2.3829 0.0090 2.3489 5867TIP3 OH282705 5.320 3.293 11.176 0.2203 0.1340 0.8439 5867TIP3 H182706 5.385 3.357 11.206 -0.4357 0.9613 0.5640 5867TIP3 H282707 5.330 3.290 11.081 0.1234 -0.0398 0.8380 5868TIP3 OH282708 1.618 3.359 13.407 0.0925 0.2320 0.0002 5868TIP3 H182709 1.539 3.313 13.437 0.8264 -0.1060 1.5418 5868TIP3 H282710 1.687 3.292 13.410 0.2671 0.2130 -2.4401 5869TIP3 OH282711 1.531 2.940 10.691 0.5254 -0.1407 0.4631 5869TIP3 H182712 1.442 2.907 10.701 0.5317 0.1927 1.7516 5869TIP3 H282713 1.577 2.910 10.769 1.2873 0.4941 0.2710 5870TIP3 OH282714 0.895 7.909 14.048 -0.3221 -0.4107 -0.7332 5870TIP3 H182715 0.803 7.885 14.042 -1.1471 2.1913 -0.1161 5870TIP3 H282716 0.914 7.951 13.964 0.3886 -1.1855 -0.9635 5871TIP3 OH282717 0.380 10.531 10.496 -0.6622 -0.2058 -0.0599 5871TIP3 H182718 0.380 10.465 10.427 -0.0052 -3.5601 2.8559 5871TIP3 H282719 0.472 10.556 10.505 -0.7493 0.2409 -0.4030 5872TIP3 OH282720 12.139 3.811 13.750 -0.5619 0.0285 0.2177 5872TIP3 H182721 12.056 3.847 13.719 -0.2849 0.3331 -0.1834 5872TIP3 H282722 12.201 3.831 13.680 -0.4936 -1.6859 -0.2436 5873TIP3 OH282723 9.099 3.014 8.810 -0.2444 -0.5575 0.4026 5873TIP3 H182724 9.174 2.969 8.770 -1.5738 0.2495 -3.4682 5873TIP3 H282725 9.129 3.105 8.820 -0.5938 -0.2648 -1.0134 5874TIP3 OH282726 0.575 2.639 14.028 -0.0902 -0.2830 0.0150 5874TIP3 H182727 0.568 2.693 13.949 0.7023 0.6469 0.5424 5874TIP3 H282728 0.521 2.562 14.011 -0.2290 0.0873 -1.2743 5875TIP3 OH282729 3.552 3.487 12.510 0.5842 -0.1791 0.4902 5875TIP3 H182730 3.547 3.582 12.498 1.4112 -0.1754 0.1063 5875TIP3 H282731 3.561 3.475 12.604 3.0980 0.2751 0.3607 5876TIP3 OH282732 10.753 10.693 10.432 -0.7735 -0.2835 0.1472 5876TIP3 H182733 10.834 10.648 10.458 0.1537 1.2929 0.1684 5876TIP3 H282734 10.683 10.636 10.462 0.3240 -1.0155 1.4647 5877TIP3 OH282735 11.781 11.419 0.566 0.2069 -0.1208 -0.0829 5877TIP3 H182736 11.845 11.352 0.587 0.3934 0.6443 2.0587 5877TIP3 H282737 11.789 11.431 0.471 1.8445 -1.3939 -0.1575 5878TIP3 OH282738 7.164 0.030 11.031 -0.4210 -0.3865 -0.5700 5878TIP3 H182739 7.137 0.072 11.113 1.0568 -0.5423 0.0357 5878TIP3 H282740 7.112 0.074 10.964 -3.2268 -1.6650 0.5871 5879TIP3 OH282741 5.551 6.959 2.137 -0.1072 -0.5477 0.2131 5879TIP3 H182742 5.525 6.867 2.145 1.2879 -0.8821 1.3515 5879TIP3 H282743 5.646 6.958 2.151 -0.1401 1.1171 0.7261 5880TIP3 OH282744 5.058 10.930 2.151 -0.0503 -0.0779 -0.3913 5880TIP3 H182745 5.052 10.839 2.121 0.4673 -0.4205 0.4846 5880TIP3 H282746 4.970 10.965 2.140 -0.9157 -1.4557 1.6122 5881TIP3 OH282747 1.959 3.171 1.607 -0.0198 -0.4321 -0.0411 5881TIP3 H182748 1.943 3.082 1.574 0.5231 -1.0677 1.3300 5881TIP3 H282749 1.884 3.189 1.663 0.4155 -0.4732 0.5580 5882TIP3 OH282750 2.445 7.918 4.502 -0.4727 -0.2306 -0.0553 5882TIP3 H182751 2.454 7.898 4.408 0.8928 -1.1833 0.2519 5882TIP3 H282752 2.393 7.845 4.536 -0.2092 -0.3475 0.0916 5883TIP3 OH282753 7.346 11.875 9.712 0.0786 0.8527 0.0216 5883TIP3 H182754 7.423 11.890 9.767 0.0525 -2.6671 1.2640 5883TIP3 H282755 7.353 11.941 9.642 2.7061 2.3798 1.5526 5884TIP3 OH282756 6.850 10.210 9.239 0.1667 -0.0030 0.2686 5884TIP3 H182757 6.847 10.303 9.217 -2.6636 0.0632 0.5821 5884TIP3 H282758 6.944 10.191 9.249 0.8395 2.7480 0.0689 5885TIP3 OH282759 5.638 10.888 9.659 -0.1834 -0.0549 0.1720 5885TIP3 H182760 5.717 10.932 9.625 0.4295 -1.5138 -0.3844 5885TIP3 H282761 5.567 10.950 9.642 0.5284 0.4070 -1.3174 5886TIP3 OH282762 5.217 8.618 4.494 0.1808 -0.3088 -0.0510 5886TIP3 H182763 5.242 8.691 4.438 0.4843 -0.3494 0.0334 5886TIP3 H282764 5.280 8.619 4.566 1.4999 -1.9067 -1.1125 5887TIP3 OH282765 3.721 4.473 3.647 -0.0222 0.5201 0.1611 5887TIP3 H182766 3.765 4.544 3.694 -0.6571 0.3689 1.0143 5887TIP3 H282767 3.657 4.440 3.710 -0.2533 -0.3061 -0.5006 5888TIP3 OH282768 1.275 2.683 9.570 0.4115 -0.2268 0.9038 5888TIP3 H182769 1.293 2.596 9.533 1.4035 -0.9740 2.9941 5888TIP3 H282770 1.180 2.691 9.566 0.3921 -0.7595 -0.6288 5889TIP3 OH282771 8.218 1.287 3.311 0.0947 -0.3103 0.2247 5889TIP3 H182772 8.172 1.238 3.379 0.1713 0.3910 0.7876 5889TIP3 H282773 8.298 1.318 3.353 0.2713 -0.0852 -0.2633 5890TIP3 OH282774 7.995 0.733 13.207 0.0584 -0.3168 -0.2932 5890TIP3 H182775 8.014 0.719 13.114 0.5878 -0.7183 -0.1246 5890TIP3 H282776 7.921 0.675 13.226 0.4108 -0.7641 -0.2891 5891TIP3 OH282777 11.635 0.968 9.257 0.3542 -0.1099 -0.4326 5891TIP3 H182778 11.643 0.930 9.169 1.0744 -0.2410 -0.3185 5891TIP3 H282779 11.618 1.061 9.241 0.2565 -0.1737 -0.7097 5892TIP3 OH282780 10.852 6.957 12.300 -0.0206 0.5659 0.7912 5892TIP3 H182781 10.832 7.047 12.324 0.2054 0.8262 0.0347 5892TIP3 H282782 10.769 6.910 12.311 -1.5652 1.8573 -3.4017 5893TIP3 OH282783 1.964 7.129 11.271 0.0939 0.0836 -0.3223 5893TIP3 H182784 2.018 7.068 11.220 -0.6591 -1.6044 0.8066 5893TIP3 H282785 1.875 7.115 11.237 0.1222 1.8387 -1.2154 5894TIP3 OH282786 5.750 1.094 2.766 -0.4173 0.2853 0.1221 5894TIP3 H182787 5.767 1.001 2.755 -2.7050 -0.8148 4.0851 5894TIP3 H282788 5.802 1.120 2.842 -0.8631 1.8991 -0.0695 5895TIP3 OH282789 11.437 7.600 1.220 -0.7009 0.2649 -0.1548 5895TIP3 H182790 11.511 7.588 1.161 -0.3710 0.7611 0.1584 5895TIP3 H282791 11.472 7.581 1.307 -1.1643 -0.3811 -0.1010 5896TIP3 OH282792 4.562 3.123 9.091 -0.4764 -0.5228 -0.2064 5896TIP3 H182793 4.510 3.121 9.011 -1.3006 0.8702 0.2521 5896TIP3 H282794 4.631 3.058 9.077 1.8063 2.2881 -3.6861 5897TIP3 OH282795 1.113 9.732 3.121 0.2469 -0.4160 0.1649 5897TIP3 H182796 1.041 9.779 3.162 0.4511 -1.4283 1.7849 5897TIP3 H282797 1.111 9.645 3.162 2.1840 -0.5637 0.0289 5898TIP3 OH282798 3.723 4.544 9.524 -0.6638 0.6337 0.3760 5898TIP3 H182799 3.639 4.502 9.542 -0.6470 -0.7740 -2.2887 5898TIP3 H282800 3.702 4.636 9.508 -1.7958 0.2278 -0.6384 5899TIP3 OH282801 5.616 1.035 11.817 0.3256 -0.4870 0.1701 5899TIP3 H182802 5.661 0.951 11.805 -0.5564 -1.3337 2.3445 5899TIP3 H282803 5.533 1.012 11.859 0.7490 1.5764 2.3552 5900TIP3 OH282804 8.707 5.055 4.681 0.1023 0.7275 -0.0782 5900TIP3 H182805 8.648 5.095 4.745 -0.5272 2.4621 -1.6566 5900TIP3 H282806 8.650 5.000 4.627 0.8987 -2.2386 1.8354 5901TIP3 OH282807 5.353 6.015 0.494 -0.3190 -0.3089 -0.1595 5901TIP3 H182808 5.407 5.935 0.500 0.3937 0.1657 -0.1547 5901TIP3 H282809 5.295 5.999 0.420 0.3065 -0.5488 -0.6036 5902TIP3 OH282810 4.643 3.333 0.370 0.2758 -0.2240 -0.4700 5902TIP3 H182811 4.723 3.384 0.385 -0.0296 0.2785 -0.5239 5902TIP3 H282812 4.671 3.259 0.317 0.6349 0.1754 -0.8467 5903TIP3 OH282813 6.394 10.877 2.698 0.3489 -0.4038 -0.2981 5903TIP3 H182814 6.331 10.815 2.661 0.4542 -0.3823 -0.5140 5903TIP3 H282815 6.351 10.962 2.692 0.9763 -0.1714 -1.8055 5904TIP3 OH282816 1.089 9.052 3.691 0.2299 -0.9349 0.3167 5904TIP3 H182817 1.098 9.084 3.781 3.8398 0.6132 -0.4275 5904TIP3 H282818 1.002 9.082 3.664 0.9057 2.8901 1.8032 5905TIP3 OH282819 11.975 12.026 4.489 -0.1371 -0.4544 -0.7451 5905TIP3 H182820 11.906 12.002 4.427 0.3035 -1.5026 -0.8518 5905TIP3 H282821 11.957 11.973 4.566 -0.0253 0.0130 -0.3910 5906TIP3 OH282822 10.435 5.796 1.419 0.1674 -0.1089 -0.0411 5906TIP3 H182823 10.520 5.774 1.380 -1.2170 -1.9597 -2.2464 5906TIP3 H282824 10.408 5.715 1.462 -0.4977 0.4813 0.6712 5907TIP3 OH282825 8.610 3.915 3.830 0.2224 -0.1650 0.2088 5907TIP3 H182826 8.557 3.861 3.889 -1.8187 0.9315 -0.5231 5907TIP3 H282827 8.642 3.987 3.886 1.2299 -0.9845 0.7176 5908TIP3 OH282828 0.688 11.188 4.879 -0.0644 0.0950 0.1566 5908TIP3 H182829 0.760 11.250 4.863 -0.3168 0.7303 1.3811 5908TIP3 H282830 0.679 11.140 4.796 0.3390 1.4863 -0.7256 5909TIP3 OH282831 1.478 4.470 0.605 -0.2001 -0.2702 0.1795 5909TIP3 H182832 1.438 4.504 0.685 0.4116 1.0553 -0.0516 5909TIP3 H282833 1.405 4.441 0.551 -0.9332 2.2072 -0.2864 5910TIP3 OH282834 7.284 0.575 1.229 -0.2397 0.0956 0.2765 5910TIP3 H182835 7.329 0.562 1.313 0.7631 -1.8731 -0.5126 5910TIP3 H282836 7.291 0.491 1.184 -0.3347 1.2353 -2.0033 5911TIP3 OH282837 0.264 4.700 2.152 0.0953 0.0055 0.2411 5911TIP3 H182838 0.355 4.726 2.141 0.5610 -1.8077 -0.3941 5911TIP3 H282839 0.267 4.622 2.206 -1.1138 0.0666 0.4274 5912TIP3 OH282840 6.854 3.734 13.206 -0.2613 0.1739 0.3611 5912TIP3 H182841 6.899 3.812 13.241 -0.3886 0.3800 0.0714 5912TIP3 H282842 6.895 3.661 13.252 2.1804 0.1123 -1.6439 5913TIP3 OH282843 0.461 8.306 1.989 -0.5302 -0.3793 -0.2434 5913TIP3 H182844 0.465 8.229 2.045 -0.5796 0.3478 0.8034 5913TIP3 H282845 0.368 8.320 1.973 -0.4654 -1.3322 -1.6147 5914TIP3 OH282846 2.262 0.423 10.832 0.1542 -0.4622 0.3314 5914TIP3 H182847 2.236 0.456 10.918 -1.2574 0.2647 -0.3414 5914TIP3 H282848 2.343 0.470 10.811 -0.1218 0.2133 0.7692 5915TIP3 OH282849 7.467 1.250 11.465 -0.5192 -0.6709 -0.2132 5915TIP3 H182850 7.440 1.222 11.552 -1.1808 0.2029 -0.1332 5915TIP3 H282851 7.442 1.177 11.408 0.5530 -1.5625 0.4002 5916TIP3 OH282852 4.062 0.387 10.360 -0.0404 0.0133 0.0102 5916TIP3 H182853 4.075 0.391 10.454 0.1242 0.2204 -0.0203 5916TIP3 H282854 4.140 0.344 10.327 0.4719 1.0279 -0.1478 5917TIP3 OH282855 4.070 6.652 9.998 0.1149 0.1850 -0.2091 5917TIP3 H182856 4.042 6.673 10.087 -1.6419 -0.0956 -0.6406 5917TIP3 H282857 4.132 6.580 10.009 -1.2819 -0.9551 0.7583 5918TIP3 OH282858 2.826 2.903 12.214 -0.8655 0.2096 0.1248 5918TIP3 H182859 2.918 2.926 12.199 -0.8672 0.8647 1.0161 5918TIP3 H282860 2.778 2.950 12.146 -0.4573 -1.2203 -1.2190 5919TIP3 OH282861 0.298 4.125 2.248 0.0033 0.5363 0.1321 5919TIP3 H182862 0.260 4.208 2.275 0.0950 0.3657 0.7888 5919TIP3 H282863 0.378 4.116 2.300 0.4876 0.4765 -0.6017 5920TIP3 OH282864 0.929 6.705 10.677 -0.0159 0.0904 0.0033 5920TIP3 H182865 0.906 6.713 10.585 0.4165 1.6391 0.0050 5920TIP3 H282866 0.845 6.709 10.723 -0.2312 -0.6766 -0.3157 5921TIP3 OH282867 3.470 9.757 10.432 0.3508 0.3404 0.7828 5921TIP3 H182868 3.426 9.673 10.421 1.0821 -0.0596 0.8187 5921TIP3 H282869 3.476 9.769 10.526 -3.6238 2.5478 0.9706 5922TIP3 OH282870 10.439 7.063 2.495 0.0091 0.1094 -0.2089 5922TIP3 H182871 10.361 7.063 2.550 1.5468 -0.1973 2.0937 5922TIP3 H282872 10.427 6.988 2.437 -1.0162 -0.4835 0.7232 5923TIP3 OH282873 5.040 2.080 12.876 -0.2696 0.8105 0.4452 5923TIP3 H182874 4.983 2.156 12.884 -1.8307 -0.0452 -1.7711 5923TIP3 H282875 5.121 2.107 12.919 -1.2744 3.1579 1.0349 5924TIP3 OH282876 8.604 7.664 13.636 0.0183 -0.1951 0.0399 5924TIP3 H182877 8.567 7.583 13.601 0.3365 -0.3367 0.0289 5924TIP3 H282878 8.528 7.717 13.659 -0.2086 -0.9627 1.1254 5925TIP3 OH282879 0.120 6.821 9.358 0.3642 0.6839 0.1856 5925TIP3 H182880 0.091 6.746 9.306 1.6500 -0.0346 0.4688 5925TIP3 H282881 0.170 6.875 9.296 0.7661 0.5023 0.3463 5926TIP3 OH282882 4.242 4.054 12.650 0.2436 -0.3309 0.4173 5926TIP3 H182883 4.297 3.995 12.702 2.3006 1.6236 0.5988 5926TIP3 H282884 4.215 4.122 12.712 1.8452 1.4446 -0.7176 5927TIP3 OH282885 1.489 2.067 5.163 -0.4648 0.0426 -0.0794 5927TIP3 H182886 1.545 2.050 5.239 -0.6007 -1.8616 -0.3581 5927TIP3 H282887 1.543 2.041 5.088 -1.2958 -0.7421 -0.4243 5928TIP3 OH282888 6.323 0.251 8.725 -0.4691 -0.0175 -0.1309 5928TIP3 H182889 6.397 0.209 8.680 2.1494 3.6934 0.2433 5928TIP3 H282890 6.337 0.231 8.817 -0.9951 -0.7096 -0.1886 5929TIP3 OH282891 4.649 7.625 9.925 0.7649 -0.0844 -0.6476 5929TIP3 H182892 4.590 7.579 9.866 -0.5967 2.4326 -1.4072 5929TIP3 H282893 4.713 7.667 9.867 1.2871 -0.0850 -0.0861 5930TIP3 OH282894 9.656 5.116 11.253 -0.3239 -0.2362 0.7030 5930TIP3 H182895 9.635 5.206 11.230 1.8042 0.1240 -0.0293 5930TIP3 H282896 9.645 5.067 11.172 -2.3720 -0.8755 1.3006 5931TIP3 OH282897 2.215 9.001 1.501 0.8846 -0.3495 -1.0174 5931TIP3 H182898 2.305 8.975 1.519 0.9029 0.0896 -0.4270 5931TIP3 H282899 2.184 9.039 1.584 -0.4658 -2.2076 -0.5821 5932TIP3 OH282900 4.053 4.706 12.425 -0.1081 -0.0862 -0.2002 5932TIP3 H182901 4.134 4.733 12.467 0.7676 -0.2502 -1.7123 5932TIP3 H282902 4.050 4.611 12.435 0.3878 -0.1894 -0.9757 5933TIP3 OH282903 0.330 10.389 3.608 0.0596 -0.1448 -0.3152 5933TIP3 H182904 0.312 10.419 3.698 -3.3751 -1.7896 -0.3029 5933TIP3 H282905 0.356 10.468 3.561 1.0236 0.9232 1.8787 5934TIP3 OH282906 3.421 7.908 13.237 -0.3447 -0.7244 0.3842 5934TIP3 H182907 3.472 7.955 13.171 -1.1644 -1.1412 -0.5886 5934TIP3 H282908 3.480 7.839 13.268 0.6206 0.4892 1.3134 5935TIP3 OH282909 7.679 11.101 10.969 -0.3233 -0.2198 0.0763 5935TIP3 H182910 7.694 11.021 11.020 2.6962 -1.1629 -1.9979 5935TIP3 H282911 7.585 11.102 10.952 -0.6760 -2.4542 1.5497 5936TIP3 OH282912 1.024 5.882 12.568 0.6719 0.7249 -0.1785 5936TIP3 H182913 1.034 5.818 12.639 -2.5121 -0.6641 -0.8014 5936TIP3 H282914 1.107 5.880 12.522 2.0465 0.0110 2.1513 5937TIP3 OH282915 9.781 11.262 2.510 -0.1010 0.1160 0.2326 5937TIP3 H182916 9.736 11.321 2.570 -0.2984 0.0835 0.1150 5937TIP3 H282917 9.725 11.258 2.433 0.3785 0.5239 -0.1489 5938TIP3 OH282918 9.386 0.639 11.261 -0.2553 0.2872 -0.2359 5938TIP3 H182919 9.395 0.640 11.356 -2.5692 0.9236 0.0239 5938TIP3 H282920 9.374 0.546 11.239 0.4109 0.1249 0.0462 5939TIP3 OH282921 7.197 2.218 2.460 -0.3135 -0.7380 -0.0777 5939TIP3 H182922 7.119 2.264 2.429 -0.5271 -0.5207 0.7782 5939TIP3 H282923 7.265 2.240 2.395 -0.6712 -0.0234 -0.2108 5940TIP3 OH282924 11.096 0.032 4.525 -0.0339 -1.1423 -0.0343 5940TIP3 H182925 11.100 12.228 4.455 2.2402 0.2321 -1.3200 5940TIP3 H282926 11.164 0.096 4.502 -0.0801 0.0652 2.7725 5941TIP3 OH282927 5.911 10.026 9.452 -0.1715 0.0910 -0.0122 5941TIP3 H182928 5.816 10.014 9.459 -0.1395 -0.3790 -0.3186 5941TIP3 H282929 5.929 10.017 9.358 -0.0335 1.8890 -0.1965 5942TIP3 OH282930 10.355 6.020 10.710 0.2378 0.0016 -0.4280 5942TIP3 H182931 10.346 6.113 10.733 -0.4030 -0.2716 0.4730 5942TIP3 H282932 10.405 5.982 10.782 2.2670 0.0046 -1.7557 5943TIP3 OH282933 1.512 10.484 2.656 -0.1130 0.0234 0.9774 5943TIP3 H182934 1.552 10.537 2.725 0.6969 -2.2469 2.3492 5943TIP3 H282935 1.586 10.447 2.608 -0.6663 1.0539 -0.8049 5944TIP3 OH282936 9.261 3.735 4.474 -0.0129 -0.2207 -0.7889 5944TIP3 H182937 9.274 3.782 4.557 -0.9109 -1.1956 -0.0659 5944TIP3 H282938 9.344 3.689 4.460 0.9388 1.6427 -1.5942 5945TIP3 OH282939 8.184 1.230 2.486 -0.3003 0.2823 0.3327 5945TIP3 H182940 8.224 1.273 2.411 0.4694 -0.0543 0.5350 5945TIP3 H282941 8.163 1.142 2.454 -0.9825 0.4936 0.1967 5946TIP3 OH282942 7.520 8.673 3.446 -0.3411 -0.7106 0.0708 5946TIP3 H182943 7.446 8.614 3.436 -0.0684 -1.1323 0.5000 5946TIP3 H282944 7.596 8.620 3.419 -0.1926 -0.2939 -0.3392 5947TIP3 OH282945 0.585 10.897 11.807 -0.9360 0.0771 0.2593 5947TIP3 H182946 0.521 10.938 11.866 -1.6072 -1.6340 0.7835 5947TIP3 H282947 0.544 10.815 11.780 0.2171 -0.1177 -1.0101 5948TIP3 OH282948 5.138 8.044 10.183 0.1726 -0.2625 -0.1023 5948TIP3 H182949 5.207 8.058 10.118 1.0880 1.1194 1.1127 5948TIP3 H282950 5.170 8.086 10.262 -1.7574 -0.2286 0.7226 5949TIP3 OH282951 7.996 0.963 13.351 0.0370 -0.0939 0.6106 5949TIP3 H182952 8.001 0.880 13.304 -1.0083 0.1605 0.0335 5949TIP3 H282953 7.973 0.938 13.441 0.0675 -0.4446 0.5227 5950TIP3 OH282954 4.341 5.217 10.220 0.1212 -0.5875 -0.3965 5950TIP3 H182955 4.274 5.156 10.249 -0.5758 0.2637 -0.1810 5950TIP3 H282956 4.356 5.274 10.295 2.0274 -1.5453 0.0040 5951TIP3 OH282957 6.517 10.556 4.908 -0.0834 -0.0377 -0.0366 5951TIP3 H182958 6.446 10.510 4.864 0.5223 0.9513 -2.1514 5951TIP3 H282959 6.512 10.526 4.999 -2.1888 -1.1879 -0.4710 5952TIP3 OH282960 7.280 7.544 3.171 -0.8209 0.2181 -0.1247 5952TIP3 H182961 7.357 7.594 3.198 -1.5948 2.6441 -2.0340 5952TIP3 H282962 7.217 7.558 3.243 -1.2702 2.7420 -0.9115 5953TIP3 OH282963 6.179 7.858 14.169 -0.2809 -0.8126 0.1470 5953TIP3 H182964 6.203 7.848 14.077 1.4256 -0.2962 0.5027 5953TIP3 H282965 6.093 7.899 14.167 0.2852 0.3927 -1.2342 5954TIP3 OH282966 9.529 0.216 0.041 -0.0930 -0.1994 0.0475 5954TIP3 H182967 9.498 0.201 14.184 -0.4680 0.0917 0.1269 5954TIP3 H282968 9.610 0.266 0.030 0.7013 -1.5024 -0.1850 5955TIP3 OH282969 7.942 2.841 9.031 -0.0952 -0.2361 -0.8571 5955TIP3 H182970 7.924 2.842 9.125 0.3394 0.2950 -0.7764 5955TIP3 H282971 8.002 2.767 9.019 -0.8277 -0.8433 -0.8518 5956TIP3 OH282972 9.391 11.678 9.842 0.0873 0.5548 -0.3627 5956TIP3 H182973 9.465 11.732 9.870 1.7533 -1.2744 -0.9783 5956TIP3 H282974 9.405 11.594 9.886 -0.9927 -0.1905 -1.3706 5957TIP3 OH282975 7.173 6.891 13.479 0.1663 0.1981 0.2702 5957TIP3 H182976 7.118 6.869 13.554 -1.4772 0.4352 -0.8256 5957TIP3 H282977 7.146 6.832 13.410 -0.3797 1.8489 -1.0006 5958TIP3 OH282978 9.722 1.689 0.021 -0.2788 -0.3909 0.5082 5958TIP3 H182979 9.812 1.658 0.010 -0.7249 -1.3650 -0.6790 5958TIP3 H282980 9.673 1.612 0.049 -0.5552 0.4228 2.4240 5959TIP3 OH282981 8.266 8.596 1.624 -0.7786 -0.5309 0.0232 5959TIP3 H182982 8.311 8.518 1.591 1.6436 0.7871 -0.0048 5959TIP3 H282983 8.278 8.662 1.555 -1.6203 0.2836 0.6199 5960TIP3 OH282984 9.886 11.045 13.652 -0.0498 0.4595 0.4121 5960TIP3 H182985 9.902 11.116 13.590 -1.6682 -0.0684 -0.6497 5960TIP3 H282986 9.896 10.965 13.601 0.5934 -0.0644 1.3213 5961TIP3 OH282987 4.983 2.798 3.881 0.3820 -0.0344 0.2647 5961TIP3 H182988 5.004 2.803 3.788 0.8162 -1.1748 0.2887 5961TIP3 H282989 5.053 2.848 3.924 -0.7791 2.0233 -0.1003 5962TIP3 OH282990 1.652 9.439 13.428 -0.2620 0.4888 -0.0716 5962TIP3 H182991 1.598 9.411 13.501 -0.2088 0.6887 0.0445 5962TIP3 H282992 1.725 9.487 13.468 0.8281 -1.0469 -0.1042 5963TIP3 OH282993 1.742 0.710 4.769 0.1556 -0.2782 -0.0818 5963TIP3 H182994 1.692 0.645 4.721 -0.6668 -0.7360 1.3147 5963TIP3 H282995 1.731 0.685 4.861 -0.0006 1.6842 0.4817 5964TIP3 OH282996 2.014 5.869 13.590 -0.3897 0.4365 -0.0192 5964TIP3 H182997 1.993 5.962 13.588 -1.7385 0.1480 -1.2442 5964TIP3 H282998 1.959 5.834 13.661 -1.2169 0.3193 -0.6940 5965TIP3 OH282999 11.560 3.895 9.969 0.0709 -0.0155 0.1932 5965TIP3 H183000 11.513 3.976 9.950 0.8570 0.1473 -1.1228 5965TIP3 H283001 11.593 3.865 9.885 -0.2723 -1.7668 0.6295 5966TIP3 OH283002 1.010 6.080 10.253 0.0815 0.4854 0.2427 5966TIP3 H183003 0.963 6.048 10.330 0.6848 0.2998 0.5460 5966TIP3 H283004 1.012 6.006 10.193 1.9210 -0.2771 1.1513 5967TIP3 OH283005 4.549 4.263 11.503 -0.4207 -0.3619 0.1938 5967TIP3 H183006 4.490 4.216 11.444 0.2730 -2.6561 1.2377 5967TIP3 H283007 4.637 4.233 11.478 -0.1444 -2.2092 2.9196 5968TIP3 OH283008 0.792 2.236 0.204 0.0641 -0.5104 0.1342 5968TIP3 H183009 0.769 2.304 0.267 0.6460 -0.0360 -0.1538 5968TIP3 H283010 0.887 2.235 0.202 0.1630 1.5576 -2.8346 5969TIP3 OH283011 7.775 10.567 3.157 -0.1634 -0.2385 0.3334 5969TIP3 H183012 7.708 10.617 3.111 0.6409 0.1528 -0.4357 5969TIP3 H283013 7.754 10.476 3.138 -0.0136 -0.0928 -0.5856 5970TIP3 OH283014 0.452 6.475 3.607 -0.5712 0.0491 0.2827 5970TIP3 H183015 0.469 6.506 3.518 -1.7549 -0.4351 -0.1306 5970TIP3 H283016 0.424 6.553 3.655 0.6609 0.4338 0.4179 5971TIP3 OH283017 6.501 9.915 5.478 0.5011 0.2457 -0.0088 5971TIP3 H183018 6.451 9.910 5.560 0.1395 -1.2348 -0.2939 5971TIP3 H283019 6.443 9.877 5.412 1.3729 0.0041 -0.6571 5972TIP3 OH283020 11.754 7.857 12.710 0.9641 -0.3599 0.0813 5972TIP3 H183021 11.842 7.820 12.702 0.8356 -1.1470 1.7853 5972TIP3 H283022 11.760 7.915 12.787 1.1881 3.4173 -2.4766 5973TIP3 OH283023 3.755 8.063 13.209 0.0925 0.1052 -0.4759 5973TIP3 H183024 3.811 8.139 13.197 -1.4853 1.1964 -1.3004 5973TIP3 H283025 3.697 8.064 13.133 0.8763 -2.7304 -1.2279 5974TIP3 OH283026 9.623 7.030 11.518 -0.2891 0.2504 0.3706 5974TIP3 H183027 9.662 6.978 11.588 0.0014 -1.7182 -1.1555 5974TIP3 H283028 9.589 6.966 11.456 -1.3491 1.9102 -0.8749 5975TIP3 OH283029 0.521 1.243 8.695 0.1082 -0.0938 -0.0949 5975TIP3 H183030 0.493 1.151 8.692 1.9433 -0.6818 -0.1202 5975TIP3 H283031 0.457 1.285 8.753 -0.8265 -1.3478 -0.1684 5976TIP3 OH283032 10.723 8.863 12.157 -0.1771 -0.2407 -0.3549 5976TIP3 H183033 10.632 8.886 12.177 0.8082 2.7642 1.2994 5976TIP3 H283034 10.743 8.791 12.217 -1.2029 -0.3425 -0.1150 5977TIP3 OH283035 11.916 6.954 0.733 0.7335 0.0875 -0.5631 5977TIP3 H183036 11.847 6.905 0.688 -0.9237 0.5232 1.3317 5977TIP3 H283037 11.986 6.890 0.745 -0.2001 -1.0091 -0.6974 5978TIP3 OH283038 12.141 11.202 9.954 -0.2194 -0.1454 0.7081 5978TIP3 H183039 12.062 11.166 9.994 1.0164 -2.9310 0.8216 5978TIP3 H283040 12.177 11.261 10.021 -1.3133 -0.1311 1.3048 5979TIP3 OH283041 2.779 4.528 11.841 0.3143 0.8182 -0.0183 5979TIP3 H183042 2.706 4.591 11.842 -1.0490 -0.6658 -0.4940 5979TIP3 H283043 2.738 4.444 11.863 1.8988 -0.0682 -0.2852 5980TIP3 OH283044 1.424 10.533 4.214 -0.6260 0.2885 0.0840 5980TIP3 H183045 1.362 10.606 4.216 -1.8438 -0.7071 1.6809 5980TIP3 H283046 1.470 10.543 4.131 -0.5134 3.0369 0.3752 5981TIP3 OH283047 2.005 11.470 13.048 -0.0656 -0.3468 -0.3880 5981TIP3 H183048 1.997 11.530 13.122 -4.7560 -2.0439 0.8099 5981TIP3 H283049 1.998 11.526 12.971 0.8240 1.0723 0.5132 5982TIP3 OH283050 8.484 0.389 1.273 0.1969 -0.1024 0.6348 5982TIP3 H183051 8.493 0.407 1.367 -0.3924 -0.7024 0.8106 5982TIP3 H283052 8.519 0.468 1.231 1.4660 -0.2607 1.3311 5983TIP3 OH283053 9.251 0.860 11.702 0.4687 -0.4179 -0.1789 5983TIP3 H183054 9.234 0.887 11.792 1.5838 -0.7753 0.1644 5983TIP3 H283055 9.169 0.823 11.672 0.3208 -1.1181 1.0167 5984TIP3 OH283056 1.539 5.224 10.719 0.5197 0.2499 -0.1636 5984TIP3 H183057 1.590 5.161 10.667 -0.1110 -0.8223 0.4908 5984TIP3 H283058 1.488 5.272 10.654 0.5886 -0.2968 -0.6335 5985TIP3 OH283059 2.402 2.221 11.720 -0.5264 -0.4449 -0.4839 5985TIP3 H183060 2.378 2.306 11.756 -1.0707 -1.4610 1.6698 5985TIP3 H283061 2.318 2.178 11.701 -0.2618 -0.7062 -1.1021 5986TIP3 OH283062 3.606 6.703 11.730 -0.5118 0.6295 0.3698 5986TIP3 H183063 3.696 6.733 11.725 -0.7369 1.5220 1.1737 5986TIP3 H283064 3.610 6.610 11.709 0.4996 0.7987 -0.2382 5987TIP3 OH283065 5.798 11.670 10.336 0.4234 0.0621 0.0640 5987TIP3 H183066 5.872 11.731 10.336 -0.7416 1.5349 1.2200 5987TIP3 H283067 5.805 11.624 10.253 1.8366 1.1544 -0.4625 5988TIP3 OH283068 4.576 1.822 13.246 -0.3053 0.1645 0.2196 5988TIP3 H183069 4.583 1.917 13.256 -0.5199 0.4588 -1.9836 5988TIP3 H283070 4.665 1.790 13.259 -0.2216 0.6584 0.9465 5989TIP3 OH283071 11.109 8.103 1.794 0.3208 -0.1368 -0.6462 5989TIP3 H183072 11.050 8.040 1.752 0.9324 -0.3419 -1.2154 5989TIP3 H283073 11.174 8.123 1.727 1.4250 -0.6021 0.2491 5990TIP3 OH283074 8.886 2.573 12.619 0.3353 0.5189 0.2122 5990TIP3 H183075 8.795 2.553 12.640 0.2437 0.5913 -0.1165 5990TIP3 H283076 8.922 2.491 12.586 -0.4823 1.2189 -2.7046 5991TIP3 OH283077 10.666 7.598 9.100 -0.4042 0.4320 0.2644 5991TIP3 H183078 10.656 7.599 9.195 -0.2950 1.9796 0.2934 5991TIP3 H283079 10.699 7.686 9.079 -2.4022 0.8475 -1.3977 5992TIP3 OH283080 0.208 0.675 1.162 -0.0355 0.8791 0.6226 5992TIP3 H183081 0.232 0.700 1.251 0.6238 -0.6519 0.9133 5992TIP3 H283082 0.251 0.739 1.105 1.0886 0.7722 1.3394 5993TIP3 OH283083 11.057 8.008 8.512 0.0582 -0.0921 -0.1076 5993TIP3 H183084 11.042 8.026 8.419 -0.1765 1.9882 0.2805 5993TIP3 H283085 11.149 8.030 8.526 -0.3289 1.2565 0.4674 5994TIP3 OH283086 2.780 6.890 12.781 -0.0005 -0.3560 0.2700 5994TIP3 H183087 2.768 6.811 12.729 1.6162 -1.4364 1.4638 5994TIP3 H283088 2.757 6.864 12.871 0.8294 0.4344 0.7307 5995TIP3 OH283089 2.793 11.182 13.940 0.2734 0.4164 -0.9068 5995TIP3 H183090 2.758 11.198 14.028 -2.0253 0.1516 -1.7021 5995TIP3 H283091 2.779 11.265 13.895 0.3026 0.1753 -1.3587 5996TIP3 OH283092 6.296 2.381 4.890 0.1633 -0.5548 -0.1903 5996TIP3 H183093 6.272 2.474 4.881 -1.3333 -0.9559 -0.7189 5996TIP3 H283094 6.223 2.343 4.940 1.2937 -1.2438 0.9810 5997TIP3 OH283095 2.558 9.715 4.281 0.2689 -0.1073 -0.3458 5997TIP3 H183096 2.653 9.703 4.285 0.1243 -1.4903 -0.6884 5997TIP3 H283097 2.527 9.644 4.225 -0.9332 0.5752 -0.5792 5998TIP3 OH283098 3.953 7.191 10.168 0.6235 0.9258 0.8962 5998TIP3 H183099 3.861 7.220 10.167 0.9694 2.0999 0.0853 5998TIP3 H283100 3.998 7.257 10.220 0.5849 -1.2357 3.8790 5999TIP3 OH283101 1.955 8.110 11.556 -0.2048 -0.7895 0.0206 5999TIP3 H183102 2.020 8.179 11.571 -0.5189 -0.1338 -1.4826 5999TIP3 H283103 1.904 8.141 11.482 -1.1366 -2.1014 0.0868 6000TIP3 OH283104 11.355 2.261 9.485 0.5220 0.6494 0.0611 6000TIP3 H183105 11.301 2.190 9.451 0.7829 0.2861 0.3875 6000TIP3 H283106 11.293 2.328 9.513 0.0761 -0.5449 2.2417 6001TIP3 OH283107 4.961 8.190 1.999 -0.0310 0.2091 -0.0289 6001TIP3 H183108 4.892 8.255 1.985 -3.9234 -3.2122 1.2399 6001TIP3 H283109 4.954 8.169 2.092 0.3662 -2.5848 -0.5517 6002TIP3 OH283110 2.244 12.093 4.231 -0.7528 0.1414 -0.3539 6002TIP3 H183111 2.179 12.094 4.302 -0.7248 1.0319 -0.3325 6002TIP3 H283112 2.193 12.108 4.151 -0.6275 0.4187 -0.3821 6003TIP3 OH283113 3.060 10.884 2.075 -0.1842 -0.2902 0.0416 6003TIP3 H183114 3.120 10.815 2.103 1.0433 0.0583 -1.6071 6003TIP3 H283115 3.117 10.955 2.045 -1.3343 -0.4612 -2.8430 6004TIP3 OH283116 1.591 0.681 9.566 0.5446 -0.1125 -0.4631 6004TIP3 H183117 1.633 0.693 9.481 -1.3742 -0.2408 -1.4827 6004TIP3 H283118 1.541 0.762 9.580 -0.7818 -0.9060 -0.4499 6005TIP3 OH283119 8.506 4.909 13.886 0.6168 0.1490 -0.2432 6005TIP3 H183120 8.534 4.824 13.919 0.1573 0.0483 -0.1088 6005TIP3 H283121 8.587 4.951 13.857 1.1438 0.5445 1.6880 6006TIP3 OH283122 2.776 11.146 5.584 -0.2221 -0.0981 0.1873 6006TIP3 H183123 2.717 11.072 5.572 -0.6995 0.3879 -0.5416 6006TIP3 H283124 2.775 11.192 5.500 0.8202 0.1973 0.3178 6007TIP3 OH283125 2.815 11.225 12.259 -0.0279 -0.1142 0.4024 6007TIP3 H183126 2.790 11.139 12.294 1.0585 -0.4204 0.4659 6007TIP3 H283127 2.867 11.265 12.329 -0.9539 0.8235 0.5757 6008TIP3 OH283128 10.650 5.295 11.981 -0.1055 0.1697 -0.3147 6008TIP3 H183129 10.628 5.207 12.012 0.4437 0.7628 1.9680 6008TIP3 H283130 10.719 5.281 11.917 -0.3300 -1.0718 -0.3186 6009TIP3 OH283131 8.628 10.632 5.195 -0.6578 -0.3058 0.9111 6009TIP3 H183132 8.595 10.659 5.110 -1.1778 0.6594 1.3998 6009TIP3 H283133 8.723 10.626 5.184 -0.6430 0.6341 0.4728 6010TIP3 OH283134 6.258 0.674 3.002 0.0260 0.3450 -1.0413 6010TIP3 H183135 6.354 0.679 3.008 0.1612 0.3302 -2.7526 6010TIP3 H283136 6.227 0.751 3.050 0.7928 -0.5644 1.0253 6011TIP3 OH283137 9.290 8.612 12.971 0.6978 -0.2774 0.5836 6011TIP3 H183138 9.285 8.635 12.878 -0.8308 -1.4854 0.3239 6011TIP3 H283139 9.224 8.666 13.013 1.0389 -0.1004 0.9012 6012TIP3 OH283140 5.200 1.838 9.447 0.6287 0.1954 -0.6736 6012TIP3 H183141 5.174 1.831 9.355 -0.2235 -1.2241 -0.3627 6012TIP3 H283142 5.212 1.932 9.461 -1.3156 0.6547 -1.6874 6013TIP3 OH283143 10.184 0.534 0.606 0.4819 -0.3627 -0.3664 6013TIP3 H183144 10.096 0.570 0.622 1.1760 0.9758 0.6854 6013TIP3 H283145 10.215 0.508 0.692 0.7140 -1.8674 -0.8847 6014TIP3 OH283146 1.205 2.576 1.182 0.0462 0.2755 0.3318 6014TIP3 H183147 1.176 2.662 1.212 0.3316 1.5553 -2.7130 6014TIP3 H283148 1.124 2.528 1.165 -0.1250 0.3625 0.8739 6015TIP3 OH283149 3.886 4.566 3.098 0.5506 0.1038 -0.0087 6015TIP3 H183150 3.815 4.621 3.132 1.1283 1.1630 -0.4865 6015TIP3 H283151 3.846 4.479 3.090 -1.3775 1.0822 -2.2652 6016TIP3 OH283152 0.591 4.342 9.434 0.1954 -0.1127 -0.0182 6016TIP3 H183153 0.592 4.435 9.411 -1.9971 0.6530 2.5267 6016TIP3 H283154 0.508 4.310 9.400 1.9806 -1.9508 -3.1462 6017TIP3 OH283155 0.409 6.925 0.103 -0.2751 1.0405 -0.4980 6017TIP3 H183156 0.347 6.904 0.173 -0.2039 -0.2430 -0.8044 6017TIP3 H283157 0.370 6.888 0.024 0.5367 0.8557 -0.8203 6018TIP3 OH283158 5.555 5.234 2.702 0.0803 -0.3158 0.2406 6018TIP3 H183159 5.573 5.160 2.643 0.8010 0.3295 -0.3613 6018TIP3 H283160 5.531 5.306 2.644 -1.9214 -0.3893 0.8851 6019TIP3 OH283161 2.370 11.752 1.349 0.4487 -0.2443 -0.1458 6019TIP3 H183162 2.286 11.708 1.353 0.8185 -0.9976 -0.5221 6019TIP3 H283163 2.353 11.839 1.385 0.0099 -1.1060 1.8306 6020TIP3 OH283164 6.823 4.096 1.072 0.0650 0.1850 0.0459 6020TIP3 H183165 6.776 4.048 1.140 -0.6640 0.6131 -0.1432 6020TIP3 H283166 6.773 4.079 0.992 0.9830 -0.4207 -0.4203 6021TIP3 OH283167 5.088 7.783 9.534 -0.0958 -0.1598 -0.2896 6021TIP3 H183168 5.064 7.859 9.481 -0.9082 0.2991 0.7080 6021TIP3 H283169 5.090 7.710 9.472 1.1224 0.7274 -1.3449 6022TIP3 OH283170 4.660 0.461 0.084 -0.3432 0.2541 0.0312 6022TIP3 H183171 4.667 0.365 0.077 -1.1509 -0.0772 2.7683 6022TIP3 H283172 4.639 0.477 0.176 3.0721 3.2826 0.4744 6023TIP3 OH283173 9.520 10.243 1.699 -0.1587 -0.0361 0.7530 6023TIP3 H183174 9.530 10.166 1.643 -0.1827 0.8791 -0.5546 6023TIP3 H283175 9.576 10.225 1.774 2.2770 -0.0242 -0.9445 6024TIP3 OH283176 5.578 0.636 10.247 -0.3409 -0.2985 -0.8307 6024TIP3 H183177 5.628 0.639 10.165 -0.1756 0.9748 -0.7073 6024TIP3 H283178 5.644 0.647 10.315 -0.3498 -2.3224 -0.4295 6025TIP3 OH283179 0.693 0.239 13.770 0.2500 -0.2052 0.5770 6025TIP3 H183180 0.767 0.237 13.709 -1.0607 -0.1103 -1.1110 6025TIP3 H283181 0.647 0.320 13.748 -0.7895 -0.6602 1.0215 6026TIP3 OH283182 1.576 4.737 2.041 -0.0936 0.3082 -0.1929 6026TIP3 H183183 1.631 4.795 2.095 -0.8789 0.7424 0.1631 6026TIP3 H283184 1.622 4.732 1.957 0.2603 1.0361 -0.0539 6027TIP3 OH283185 7.637 7.282 9.582 0.2856 -0.1128 0.4272 6027TIP3 H183186 7.563 7.272 9.523 -0.1395 2.6223 0.3898 6027TIP3 H283187 7.713 7.292 9.524 0.2980 -0.2651 0.4159 6028TIP3 OH283188 2.886 9.824 3.194 0.4136 -0.3252 0.2727 6028TIP3 H183189 2.981 9.823 3.198 0.5566 -1.1340 -1.8890 6028TIP3 H283190 2.860 9.905 3.237 2.1370 0.4096 -0.0239 6029TIP3 OH283191 4.040 11.786 4.669 0.2511 0.8367 -0.8433 6029TIP3 H183192 4.123 11.780 4.716 -0.5752 -0.9585 0.5255 6029TIP3 H283193 3.984 11.839 4.726 0.0437 0.9070 -1.1100 6030TIP3 OH283194 9.038 11.461 13.115 -0.0030 -0.4892 -0.2232 6030TIP3 H183195 9.096 11.445 13.041 -0.6473 1.3975 -1.2123 6030TIP3 H283196 9.064 11.548 13.147 1.8317 -2.1517 3.3420 6031TIP3 OH283197 9.208 2.513 3.965 -0.4493 0.6441 -0.3413 6031TIP3 H183198 9.161 2.441 3.923 -2.1559 2.3049 -1.4729 6031TIP3 H283199 9.250 2.560 3.893 0.1521 1.1042 0.2972 6032TIP3 OH283200 1.824 3.484 9.657 -0.0638 0.3809 -0.2081 6032TIP3 H183201 1.862 3.438 9.732 -1.3174 0.1029 0.2828 6032TIP3 H283202 1.786 3.414 9.604 -1.3794 0.7642 0.1921 6033TIP3 OH283203 6.418 7.812 5.298 0.2636 0.1608 -0.5396 6033TIP3 H183204 6.369 7.835 5.378 -2.0772 -3.4515 -0.6668 6033TIP3 H283205 6.493 7.762 5.329 1.7219 2.2185 -0.5446 6034TIP3 OH283206 1.681 9.646 12.609 -0.2532 0.4857 -0.2298 6034TIP3 H183207 1.599 9.596 12.613 1.1316 -1.8412 1.3442 6034TIP3 H283208 1.670 9.715 12.675 -0.7628 -0.1144 0.3253 6035TIP3 OH283209 11.602 11.446 13.777 -0.6282 -0.4231 1.1902 6035TIP3 H183210 11.536 11.513 13.763 0.0977 -0.0142 -0.5854 6035TIP3 H283211 11.611 11.440 13.872 -2.6349 0.0485 1.4429 6036TIP3 OH283212 9.316 0.207 13.382 -0.1739 -0.5775 -0.1899 6036TIP3 H183213 9.364 0.267 13.439 -1.6239 -0.3755 0.8630 6036TIP3 H283214 9.225 0.233 13.391 -0.6719 -1.9828 -0.8851 6037TIP3 OH283215 7.270 10.701 11.573 0.0870 -0.1136 -0.1072 6037TIP3 H183216 7.323 10.673 11.498 -0.2889 -0.7296 -0.1465 6037TIP3 H283217 7.251 10.793 11.555 1.2742 0.1758 -0.0106 6038TIP3 OH283218 11.875 6.659 3.495 0.8126 0.4140 0.3818 6038TIP3 H183219 11.909 6.685 3.409 -0.7708 -0.4854 -0.5900 6038TIP3 H283220 11.885 6.564 3.496 -1.8414 0.0462 -0.1272 6039TIP3 OH283221 1.601 0.985 4.108 -0.3048 -0.5768 -0.6739 6039TIP3 H183222 1.515 0.996 4.068 -1.1560 -1.3301 0.8545 6039TIP3 H283223 1.583 0.980 4.202 1.2569 -2.0836 -0.4037 6040TIP3 OH283224 2.273 11.316 3.694 -0.3849 0.0309 0.4388 6040TIP3 H183225 2.189 11.274 3.676 -0.0743 -0.0436 -0.9428 6040TIP3 H283226 2.260 11.360 3.778 -1.5352 -0.6618 0.6542 6041TIP3 OH283227 6.848 0.857 3.427 0.0182 -0.2175 -0.2776 6041TIP3 H183228 6.833 0.862 3.521 0.8239 0.3894 -0.1755 6041TIP3 H283229 6.765 0.825 3.391 -0.5876 0.4052 0.5402 6042TIP3 OH283230 4.494 5.527 11.333 0.2406 -0.1068 -0.2603 6042TIP3 H183231 4.458 5.601 11.382 -0.5530 -1.0000 0.5663 6042TIP3 H283232 4.567 5.497 11.388 0.4678 -0.0279 -0.5201 6043TIP3 OH283233 6.621 2.242 4.201 0.7230 -0.4135 0.5854 6043TIP3 H183234 6.627 2.241 4.106 1.6774 1.2988 0.5782 6043TIP3 H283235 6.637 2.152 4.228 -0.4690 -1.1071 -0.8928 6044TIP3 OH283236 1.380 6.923 13.714 -0.2372 -0.1395 -0.0100 6044TIP3 H183237 1.466 6.907 13.676 -0.0365 0.5516 0.1350 6044TIP3 H283238 1.396 6.986 13.784 -0.6686 -1.0216 0.9122 6045TIP3 OH283239 4.422 7.681 10.342 0.3390 -0.7867 -0.1334 6045TIP3 H183240 4.474 7.603 10.323 1.3650 0.0121 -0.7887 6045TIP3 H283241 4.482 7.754 10.323 -0.2444 0.1508 1.4672 6046TIP3 OH283242 7.601 2.684 13.795 0.1272 -0.5064 0.2546 6046TIP3 H183243 7.688 2.717 13.773 -0.3925 0.1916 -0.7986 6046TIP3 H283244 7.540 2.749 13.761 -0.7963 -0.0382 2.5853 6047TIP3 OH283245 3.813 4.006 3.974 0.0578 0.0887 0.2590 6047TIP3 H183246 3.835 4.018 4.066 0.3136 -0.0832 0.2229 6047TIP3 H283247 3.898 4.005 3.929 -0.0288 -0.5239 0.1049 6048TIP3 OH283248 9.875 2.632 10.449 0.1815 0.4274 0.6831 6048TIP3 H183249 9.911 2.654 10.535 1.0714 0.5387 0.2846 6048TIP3 H283250 9.854 2.538 10.455 2.3818 -0.1431 0.3007 6049TIP3 OH283251 2.081 7.875 11.540 -0.1318 -0.0924 -0.0756 6049TIP3 H183252 2.035 7.958 11.554 -0.6036 -0.5434 1.1973 6049TIP3 H283253 2.168 7.889 11.577 -0.1347 -0.0989 -0.0664 6050TIP3 OH283254 11.674 11.118 9.620 0.0338 -0.1291 0.0839 6050TIP3 H183255 11.669 11.060 9.696 1.6808 0.4068 0.6480 6050TIP3 H283256 11.711 11.063 9.551 -1.1585 -0.5250 -0.2746 6051TIP3 OH283257 9.536 8.296 4.243 0.0991 0.1563 -0.0638 6051TIP3 H183258 9.536 8.248 4.160 0.1003 -0.2078 0.1425 6051TIP3 H283259 9.443 8.305 4.265 0.1094 -0.1120 0.0981 6052TIP3 OH283260 7.392 4.698 9.571 0.3546 -0.1931 -0.1638 6052TIP3 H183261 7.331 4.624 9.577 0.5181 -0.3870 -0.7641 6052TIP3 H283262 7.439 4.697 9.654 -2.4573 1.7829 1.6155 6053TIP3 OH283263 9.851 9.710 13.034 -0.4608 -0.4086 0.0572 6053TIP3 H183264 9.914 9.654 12.987 2.1137 2.1559 0.1697 6053TIP3 H283265 9.882 9.708 13.125 -1.9390 -0.8012 0.5760 6054TIP3 OH283266 0.305 11.396 4.312 -0.0131 0.4294 0.2757 6054TIP3 H183267 0.286 11.305 4.333 -0.4117 0.7423 1.3875 6054TIP3 H283268 0.377 11.420 4.370 -1.1556 1.3333 1.3937 6055TIP3 OH283269 6.176 9.790 5.009 -0.5995 -0.2416 0.2120 6055TIP3 H183270 6.173 9.742 5.091 -0.4060 1.1230 1.0432 6055TIP3 H283271 6.237 9.862 5.025 -0.1378 -0.2588 -1.3013 6056TIP3 OH283272 3.589 0.185 13.394 0.1960 0.2398 0.0729 6056TIP3 H183273 3.623 0.143 13.315 0.4571 -0.3748 0.5064 6056TIP3 H283274 3.630 0.137 13.466 -0.0216 0.8122 0.5818 6057TIP3 OH283275 4.029 2.941 3.911 0.3376 0.0300 -1.1713 6057TIP3 H183276 3.993 2.993 3.840 -2.3982 1.1929 0.8626 6057TIP3 H283277 4.003 2.988 3.991 2.4424 -1.6615 0.6575 6058TIP3 OH283278 7.902 9.051 3.604 0.2476 0.0594 -0.8745 6058TIP3 H183279 7.879 8.971 3.651 0.3548 0.8953 0.6807 6058TIP3 H283280 7.825 9.107 3.612 0.9888 0.9911 0.1316 6059TIP3 OH283281 1.830 2.245 9.133 0.1084 -0.1808 -0.4416 6059TIP3 H183282 1.842 2.214 9.043 -0.8125 1.8003 -1.3077 6059TIP3 H283283 1.738 2.229 9.152 0.6499 -2.1016 0.8115 6060TIP3 OH283284 4.760 11.224 13.957 0.6503 -0.6409 0.5726 6060TIP3 H183285 4.694 11.282 13.994 0.7139 0.6461 -1.2240 6060TIP3 H283286 4.746 11.140 14.002 -2.1424 -0.4114 0.2973 6061TIP3 OH283287 11.144 2.912 2.676 -0.3255 -0.1807 -0.2809 6061TIP3 H183288 11.128 2.859 2.754 0.1764 -0.1574 -0.1575 6061TIP3 H283289 11.172 2.997 2.710 2.2590 -0.8828 -0.4395 6062TIP3 OH283290 0.276 10.403 1.931 0.5158 0.1478 -0.3669 6062TIP3 H183291 0.250 10.459 2.004 0.2811 1.5823 -1.5038 6062TIP3 H283292 0.195 10.390 1.881 0.9288 0.2710 -1.0772 6063TIP3 OH283293 3.805 1.222 4.289 -0.0338 -0.0086 0.2420 6063TIP3 H183294 3.787 1.307 4.329 1.9123 -0.3970 2.1722 6063TIP3 H283295 3.760 1.159 4.346 -1.5941 -0.2968 -1.2637 6064TIP3 OH283296 9.342 5.562 10.710 -0.5129 0.6224 -0.4850 6064TIP3 H183297 9.367 5.654 10.721 0.5734 0.0802 2.4018 6064TIP3 H283298 9.285 5.544 10.785 -2.7713 -0.4690 -2.3564 6065TIP3 OH283299 10.723 5.495 9.899 0.5577 -0.5606 -0.4859 6065TIP3 H183300 10.629 5.496 9.878 0.3415 -0.4207 0.4605 6065TIP3 H283301 10.734 5.421 9.959 0.6285 0.7804 1.2288 6066TIP3 OH283302 8.913 0.230 4.190 -0.9673 0.6445 0.4850 6066TIP3 H183303 8.873 0.143 4.192 -0.8554 0.5813 0.1416 6066TIP3 H283304 8.984 0.225 4.254 -0.5882 0.2914 0.0429 6067TIP3 OH283305 0.237 3.746 12.095 1.0322 0.1246 -0.3552 6067TIP3 H183306 0.176 3.790 12.036 -0.7442 -0.1521 1.1704 6067TIP3 H283307 0.270 3.816 12.152 -1.1997 -0.2248 1.5611 6068TIP3 OH283308 11.672 1.050 2.200 0.0572 -0.2169 -0.2062 6068TIP3 H183309 11.752 1.034 2.250 0.3711 0.5292 -0.4476 6068TIP3 H283310 11.619 1.105 2.257 -0.5911 -1.2937 0.2349 6069TIP3 OH283311 7.284 11.678 1.199 -0.2936 -0.0372 -0.2558 6069TIP3 H183312 7.290 11.773 1.186 -0.6020 -0.0206 -0.2999 6069TIP3 H283313 7.368 11.644 1.169 -0.1571 0.2291 -0.1805 6070TIP3 OH283314 8.914 0.978 13.266 -0.5513 -0.0811 -0.1905 6070TIP3 H183315 8.950 1.016 13.186 -1.2565 0.8934 -0.0615 6070TIP3 H283316 8.820 0.994 13.260 -0.4018 2.0337 1.8429 6071TIP3 OH283317 2.018 9.698 9.938 -0.3152 0.1206 -0.4190 6071TIP3 H183318 2.098 9.655 9.967 -0.0473 0.9132 0.0457 6071TIP3 H283319 2.045 9.751 9.863 -0.4019 0.3968 -0.2565 6072TIP3 OH283320 10.162 12.188 4.515 -0.2851 -0.2617 0.3066 6072TIP3 H183321 10.221 12.252 4.477 0.1634 0.1853 1.6971 6072TIP3 H283322 10.167 12.113 4.456 1.5948 -0.1965 0.3264 6073TIP3 OH283323 10.712 3.554 2.904 -0.3376 -0.0686 0.0223 6073TIP3 H183324 10.802 3.573 2.878 -0.6425 2.6231 0.5735 6073TIP3 H283325 10.660 3.620 2.859 -1.6350 0.4117 2.0860 6074TIP3 OH283326 2.403 10.054 10.007 -0.4883 -0.0082 0.4913 6074TIP3 H183327 2.342 10.003 10.061 -0.6658 -0.1820 0.1252 6074TIP3 H283328 2.431 10.126 10.064 -0.5247 -0.3012 0.8822 6075TIP3 OH283329 4.833 5.316 3.334 -0.6535 -0.0457 0.1656 6075TIP3 H183330 4.871 5.293 3.419 -2.1031 -1.0485 0.5620 6075TIP3 H283331 4.745 5.280 3.336 -0.4905 -0.6844 -2.0378 6076TIP3 OH283332 2.978 5.523 0.258 -0.5593 0.2191 -0.0894 6076TIP3 H183333 2.901 5.522 0.315 0.1241 0.1204 0.8538 6076TIP3 H283334 3.042 5.576 0.305 0.1808 -0.2395 -0.5534 6077TIP3 OH283335 8.118 12.250 2.651 0.0028 0.0628 0.4930 6077TIP3 H183336 8.198 12.199 2.663 0.1661 -0.1247 -1.0740 6077TIP3 H283337 8.050 12.197 2.691 0.2452 -1.2230 -0.6953 6078TIP3 OH283338 5.627 12.227 12.703 -0.0763 -0.3763 0.1095 6078TIP3 H183339 5.555 12.221 12.639 0.8123 -1.3835 -0.8390 6078TIP3 H283340 5.667 0.051 12.687 0.6439 -0.9441 -1.2744 6079TIP3 OH283341 5.406 9.838 4.025 0.5281 0.3209 -0.4270 6079TIP3 H183342 5.394 9.817 3.933 1.0547 3.2160 -1.2818 6079TIP3 H283343 5.354 9.917 4.039 1.6602 0.8293 1.3344 6080TIP3 OH283344 5.538 7.652 11.104 0.0060 0.6034 0.0634 6080TIP3 H183345 5.579 7.598 11.172 -1.1601 1.1398 1.2252 6080TIP3 H283346 5.548 7.741 11.136 -1.3953 0.7976 0.0152 6081TIP3 OH283347 0.875 5.397 12.234 -0.0472 -1.1136 -0.6483 6081TIP3 H183348 0.938 5.466 12.214 -0.3082 -1.0899 -1.4231 6081TIP3 H283349 0.790 5.442 12.237 -0.4161 -1.5913 -2.5864 6082TIP3 OH283350 8.699 6.148 4.964 0.1411 0.6529 -0.0925 6082TIP3 H183351 8.732 6.139 4.875 0.0272 -0.3062 -0.0399 6082TIP3 H283352 8.643 6.226 4.960 -0.9876 -0.1854 -1.2021 6083TIP3 OH283353 4.035 0.539 0.763 -0.3102 0.2499 0.5449 6083TIP3 H183354 4.118 0.586 0.777 0.1464 -0.2940 -0.2338 6083TIP3 H283355 4.035 0.471 0.830 0.3941 -0.4160 -0.1119 6084TIP3 OH283356 12.010 4.588 11.335 -0.0661 0.1138 -0.3026 6084TIP3 H183357 12.052 4.674 11.339 -0.5494 0.3297 0.5318 6084TIP3 H283358 11.953 4.587 11.412 -0.6979 -0.6271 -0.7716 6085TIP3 OH283359 11.548 9.358 13.023 -0.0350 0.1052 -0.2903 6085TIP3 H183360 11.629 9.312 13.046 -0.2254 1.5403 4.2348 6085TIP3 H283361 11.483 9.289 13.014 0.5610 -0.8209 1.9441 6086TIP3 OH283362 8.898 8.536 9.316 0.0251 0.6299 0.3629 6086TIP3 H183363 8.885 8.594 9.240 2.0079 -1.3444 -1.6431 6086TIP3 H283364 8.873 8.450 9.284 1.0825 -0.3017 1.9259 6087TIP3 OH283365 7.947 1.011 11.797 0.0700 0.1929 0.0975 6087TIP3 H183366 7.862 0.971 11.783 -0.2566 1.1026 -0.6259 6087TIP3 H283367 7.928 1.090 11.848 0.2386 1.2720 -1.4251 6088TIP3 OH283368 10.885 11.774 9.800 -0.0751 -0.7179 0.5475 6088TIP3 H183369 10.968 11.735 9.771 -0.0222 0.5129 -1.0751 6088TIP3 H283370 10.886 11.862 9.764 -0.2087 0.8725 4.0280 6089TIP3 OH283371 5.602 2.641 5.480 0.1438 0.3477 -0.0200 6089TIP3 H183372 5.629 2.629 5.389 0.6686 1.5425 -0.0335 6089TIP3 H283373 5.675 2.686 5.522 0.0793 -0.5457 1.1157 6090TIP3 OH283374 1.373 10.439 1.862 0.0311 0.8911 0.2070 6090TIP3 H183375 1.281 10.459 1.881 -0.1769 0.3530 -0.1875 6090TIP3 H283376 1.421 10.518 1.885 -0.6957 1.6709 -0.9069 6091TIP3 OH283377 9.264 7.711 4.370 0.1450 -0.1115 0.1033 6091TIP3 H183378 9.314 7.777 4.418 3.8346 -0.9781 -2.0794 6091TIP3 H283379 9.278 7.630 4.418 -0.1319 -0.1665 0.0921 6092TIP3 OH283380 1.576 1.519 13.942 -0.1241 -0.3227 0.1732 6092TIP3 H183381 1.577 1.579 13.868 1.2513 1.2209 1.3790 6092TIP3 H283382 1.659 1.472 13.937 0.0404 -0.1141 0.7836 6093TIP3 OH283383 9.655 3.500 3.267 0.8196 0.2603 -0.6906 6093TIP3 H183384 9.642 3.540 3.353 -2.7045 -1.3119 -0.2835 6093TIP3 H283385 9.631 3.408 3.280 -0.3194 0.0680 -3.3948 6094TIP3 OH283386 2.874 5.292 14.051 0.2364 -0.3568 0.2328 6094TIP3 H183387 2.853 5.247 14.133 1.0950 -1.6407 -0.2261 6094TIP3 H283388 2.902 5.222 13.991 1.5632 0.7578 -0.5195 6095TIP3 OH283389 2.624 12.185 3.178 -0.0926 -0.4216 0.5164 6095TIP3 H183390 2.544 12.208 3.224 0.5313 1.3820 0.7846 6095TIP3 H283391 2.690 12.176 3.246 -0.1339 -2.4707 0.3530 6096TIP3 OH283392 6.093 2.561 0.444 -0.2761 0.2251 -0.1470 6096TIP3 H183393 6.174 2.558 0.495 -0.5796 -0.2245 0.3228 6096TIP3 H283394 6.114 2.615 0.368 0.3255 0.5018 0.2114 6097TIP3 OH283395 5.658 0.901 3.492 0.0307 -0.7531 -0.6361 6097TIP3 H183396 5.742 0.889 3.448 -1.3653 -1.0473 -3.4426 6097TIP3 H283397 5.620 0.979 3.451 -0.0803 0.9418 2.3897 6098TIP3 OH283398 9.747 11.315 0.455 -0.5072 -0.2203 0.0401 6098TIP3 H183399 9.705 11.360 0.381 -1.8987 -1.4724 0.0125 6098TIP3 H283400 9.761 11.226 0.424 0.6278 -0.2856 0.6736 6099TIP3 OH283401 8.400 2.332 1.852 -0.1606 0.3996 -0.3117 6099TIP3 H183402 8.430 2.371 1.769 -2.2933 0.5882 -1.0607 6099TIP3 H283403 8.345 2.400 1.891 0.1798 -0.0022 0.8807 6100TIP3 OH283404 4.915 6.479 4.125 0.4171 -0.1938 -0.1725 6100TIP3 H183405 4.849 6.437 4.070 -0.2904 -3.5167 2.8475 6100TIP3 H283406 4.865 6.543 4.177 -0.0280 -0.9623 0.3780 6101TIP3 OH283407 1.123 5.625 10.645 0.5673 0.2973 -0.1419 6101TIP3 H183408 1.140 5.532 10.631 1.9653 0.5999 -0.5699 6101TIP3 H283409 1.029 5.635 10.627 0.2244 -1.1547 0.7097 6102TIP3 OH283410 9.697 5.319 2.395 0.1663 0.7382 0.0704 6102TIP3 H183411 9.724 5.246 2.450 -0.4064 0.6208 0.2015 6102TIP3 H283412 9.701 5.284 2.306 -0.2954 0.4721 0.1443 6103TIP3 OH283413 0.198 6.764 1.079 -0.6268 -0.3547 -0.9357 6103TIP3 H183414 0.213 6.799 1.167 0.0937 -0.9724 -0.8019 6103TIP3 H283415 0.274 6.793 1.028 -1.6790 1.1530 -1.7432 6104TIP3 OH283416 4.751 2.821 13.285 0.2910 0.6406 -0.6647 6104TIP3 H183417 4.845 2.818 13.302 0.2368 -0.2349 -0.4436 6104TIP3 H283418 4.720 2.899 13.331 0.7149 0.2341 0.3501 6105TIP3 OH283419 10.456 0.691 8.747 0.0659 0.0733 -0.3433 6105TIP3 H183420 10.391 0.714 8.680 -0.0353 -1.5325 -0.8441 6105TIP3 H283421 10.426 0.607 8.781 0.0076 0.9323 1.9183 6106TIP3 OH283422 10.464 7.711 1.831 -0.0815 -0.0905 -0.8359 6106TIP3 H183423 10.469 7.764 1.910 0.5208 0.6370 -1.3470 6106TIP3 H283424 10.416 7.632 1.857 -2.1651 1.2583 -0.3677 6107TIP3 OH283425 3.556 9.550 1.267 0.0887 -0.1486 0.1743 6107TIP3 H183426 3.490 9.604 1.310 -1.1615 -0.6594 -1.0487 6107TIP3 H283427 3.578 9.596 1.187 0.2725 -0.6105 -0.0487 6108TIP3 OH283428 12.026 2.676 10.110 -0.6773 0.1763 -0.5882 6108TIP3 H183429 12.033 2.742 10.179 -0.4141 -1.4266 1.0100 6108TIP3 H283430 11.932 2.662 10.099 -0.7181 -0.3375 0.2812 6109TIP3 OH283431 1.147 11.179 4.280 0.0776 -0.9669 0.5067 6109TIP3 H183432 1.084 11.113 4.310 -1.6770 -0.6563 -2.1631 6109TIP3 H283433 1.111 11.262 4.311 -0.8437 -0.7974 -0.9455 6110TIP3 OH283434 2.717 0.125 3.353 0.0373 -0.1126 0.0490 6110TIP3 H183435 2.634 0.146 3.311 0.2319 -1.3148 -0.9831 6110TIP3 H283436 2.695 0.116 3.446 -0.8180 0.3667 -0.0935 6111TIP3 OH283437 4.069 3.344 10.526 0.0375 -0.3477 0.3774 6111TIP3 H183438 4.096 3.436 10.530 0.9848 -0.6528 1.2990 6111TIP3 H283439 3.995 3.339 10.586 0.6012 -0.3901 1.0696 6112TIP3 OH283440 5.050 9.888 14.190 0.2375 -0.2371 0.2962 6112TIP3 H183441 4.976 9.848 14.144 -1.5621 2.9807 0.0898 6112TIP3 H283442 5.114 9.906 14.121 0.0880 -0.7059 0.0310 6113TIP3 OH283443 11.126 6.172 2.581 -0.2847 -0.1730 0.0967 6113TIP3 H183444 11.119 6.171 2.485 1.2590 -1.7394 -0.0452 6113TIP3 H283445 11.053 6.228 2.609 -1.5071 -0.6339 -1.9179 6114TIP3 OH283446 10.811 4.584 2.852 -0.4259 0.3846 0.2370 6114TIP3 H183447 10.779 4.545 2.771 -1.5248 1.3909 0.1659 6114TIP3 H283448 10.748 4.557 2.919 -0.3833 0.8124 0.4574 6115TIP3 OH283449 8.891 0.387 1.706 -0.8978 0.0666 0.5491 6115TIP3 H183450 8.888 0.305 1.656 0.0666 0.0307 0.5266 6115TIP3 H283451 8.931 0.450 1.646 1.0893 -0.1944 1.4970 6116TIP3 OH283452 1.199 0.454 4.378 -0.1604 -0.3968 -0.2456 6116TIP3 H183453 1.269 0.436 4.316 1.4402 1.1504 0.9868 6116TIP3 H283454 1.208 0.387 4.445 0.0892 -0.2497 -0.1324 6117TIP3 OH283455 10.484 4.272 0.942 0.1879 0.0035 -0.1395 6117TIP3 H183456 10.505 4.185 0.976 0.3104 -0.7204 -1.9730 6117TIP3 H283457 10.413 4.257 0.879 -0.7543 1.4305 0.5270 6118TIP3 OH283458 7.830 4.465 3.979 0.5992 0.3058 0.2529 6118TIP3 H183459 7.898 4.507 4.031 1.0035 -1.1605 0.9391 6118TIP3 H283460 7.870 4.452 3.893 0.2852 1.7738 -0.1400 6119TIP3 OH283461 5.925 8.534 1.373 0.4636 -0.1243 -0.5365 6119TIP3 H183462 5.885 8.607 1.419 -1.0921 -0.9846 -0.4674 6119TIP3 H283463 5.909 8.458 1.429 0.4168 -0.8252 -1.4702 6120TIP3 OH283464 10.611 12.123 9.162 -0.7366 0.2186 -0.1127 6120TIP3 H183465 10.664 12.147 9.086 0.9229 2.1344 1.5375 6120TIP3 H283466 10.566 12.204 9.187 1.1331 0.5242 2.6857 6121TIP3 OH283467 1.879 2.446 12.296 -0.5758 0.2291 0.1648 6121TIP3 H183468 1.897 2.406 12.211 -0.3643 0.8212 -0.0692 6121TIP3 H283469 1.783 2.454 12.298 -0.4762 3.1602 -1.4100 6122TIP3 OH283470 8.374 8.973 5.134 -0.0746 -0.6803 -0.3690 6122TIP3 H183471 8.394 8.881 5.117 0.7389 -0.2249 -2.0581 6122TIP3 H283472 8.280 8.973 5.152 -0.1989 -1.7883 -0.8832 6123TIP3 OH283473 1.252 7.239 4.581 -0.5918 0.0597 -0.4385 6123TIP3 H183474 1.334 7.271 4.619 0.7236 -3.6729 0.3001 6123TIP3 H283475 1.204 7.204 4.656 -1.1449 -1.1478 -1.3266 6124TIP3 OH283476 5.074 10.564 13.791 -0.1674 -0.3165 0.1722 6124TIP3 H183477 5.002 10.573 13.730 0.1487 -0.1717 -0.1854 6124TIP3 H283478 5.145 10.525 13.740 0.1712 0.0018 0.3852 6125TIP3 OH283479 2.350 1.185 2.491 -0.0204 -0.1939 0.4121 6125TIP3 H183480 2.432 1.186 2.541 0.6957 2.7039 -0.6641 6125TIP3 H283481 2.302 1.262 2.521 -0.3019 0.7091 -2.1503 6126TIP3 OH283482 4.287 3.049 14.151 -0.8735 0.3487 -0.4673 6126TIP3 H183483 4.252 2.969 14.191 -0.9045 -1.2193 -3.3439 6126TIP3 H283484 4.380 3.047 14.171 -0.9853 -0.0424 0.0352 6127TIP3 OH283485 8.729 6.765 9.877 0.4954 0.4650 -0.4733 6127TIP3 H183486 8.744 6.777 9.970 0.7112 0.3927 -0.4986 6127TIP3 H283487 8.760 6.845 9.836 -3.4030 2.3939 -0.1398 6128TIP3 OH283488 7.752 3.316 13.532 0.8344 -0.1159 0.0043 6128TIP3 H183489 7.677 3.286 13.583 1.6087 -3.4374 -0.5873 6128TIP3 H283490 7.719 3.322 13.442 0.9309 -0.2522 -0.0414 6129TIP3 OH283491 5.488 10.871 0.134 -0.3284 -0.0559 -0.1370 6129TIP3 H183492 5.551 10.877 0.206 -1.6127 -0.4221 1.0598 6129TIP3 H283493 5.448 10.958 0.129 -0.8518 -0.2726 0.1816 6130TIP3 OH283494 6.513 8.035 4.436 0.1124 0.1613 0.1266 6130TIP3 H183495 6.522 8.126 4.405 0.5602 -0.6121 -2.2356 6130TIP3 H283496 6.603 8.002 4.439 -0.0621 -0.2740 0.7934 6131TIP3 OH283497 7.674 8.806 4.270 -0.2469 -0.4496 0.7731 6131TIP3 H183498 7.612 8.798 4.342 -0.2333 -0.8202 0.7438 6131TIP3 H283499 7.760 8.802 4.311 -0.2383 -0.9781 0.7007 6132TIP3 OH283500 1.630 4.971 10.652 0.5498 0.2268 -0.2154 6132TIP3 H183501 1.698 4.945 10.591 1.8843 -0.3606 1.4439 6132TIP3 H283502 1.643 4.914 10.728 -2.3915 -0.5700 -0.1750 6133TIP3 OH283503 4.335 9.360 11.007 0.4787 0.7787 0.1620 6133TIP3 H183504 4.312 9.333 10.919 0.1492 -0.4868 0.6101 6133TIP3 H283505 4.254 9.395 11.044 -0.2431 -1.5310 0.9563 6134TIP3 OH283506 4.079 11.159 13.932 -0.0777 0.2766 0.0826 6134TIP3 H183507 4.029 11.079 13.949 -0.5286 0.5138 -0.1320 6134TIP3 H283508 4.078 11.168 13.837 -0.8030 1.0303 0.1496 6135TIP3 OH283509 10.274 2.357 1.103 -0.4214 -0.6786 -0.3891 6135TIP3 H183510 10.296 2.405 1.023 0.0238 -0.6440 -0.2473 6135TIP3 H283511 10.209 2.413 1.147 0.2417 -0.1022 -0.1275 6136TIP3 OH283512 1.013 5.772 11.299 0.0992 0.2562 0.8115 6136TIP3 H183513 1.021 5.851 11.245 0.3653 -1.2684 -1.5187 6136TIP3 H283514 0.918 5.757 11.305 0.0709 -0.6478 -1.0478 6137TIP3 OH283515 0.276 12.112 10.133 -0.1897 -0.0233 0.4539 6137TIP3 H183516 0.276 12.066 10.049 -1.9555 0.5604 0.0993 6137TIP3 H283517 0.217 12.186 10.120 -0.7402 -0.0982 2.2974 6138TIP3 OH283518 1.444 9.189 0.357 -0.7743 0.2536 0.0109 6138TIP3 H183519 1.370 9.129 0.373 -0.7570 0.7233 2.1674 6138TIP3 H283520 1.486 9.198 0.442 0.3971 1.8373 -0.6865 6139TIP3 OH283521 8.682 1.788 10.936 -0.0812 0.0342 0.0539 6139TIP3 H183522 8.601 1.837 10.917 -0.0540 0.7887 1.6892 6139TIP3 H283523 8.738 1.852 10.980 0.4836 -1.1117 1.0529 6140TIP3 OH283524 1.019 6.804 2.814 0.0887 -0.0567 -0.6776 6140TIP3 H183525 1.061 6.723 2.843 1.1148 0.0705 -1.7324 6140TIP3 H283526 1.042 6.868 2.882 1.3458 -0.0761 -1.0572 6141TIP3 OH283527 2.140 9.952 12.318 -0.1577 -0.7612 0.0353 6141TIP3 H183528 2.052 9.916 12.311 -1.3640 0.9829 3.9179 6141TIP3 H283529 2.173 9.919 12.402 2.4003 -0.2413 -0.6634 6142TIP3 OH283530 2.999 0.600 9.756 -0.3918 -0.0122 0.5271 6142TIP3 H183531 3.034 0.687 9.740 0.1637 -0.5942 -1.7987 6142TIP3 H283532 3.075 0.549 9.785 -0.2777 -0.1731 -0.0384 6143TIP3 OH283533 3.153 3.375 1.303 0.4295 -0.1413 0.1614 6143TIP3 H183534 3.142 3.323 1.223 1.6441 0.4741 -0.4355 6143TIP3 H283535 3.176 3.310 1.370 0.3127 -0.5605 -0.1973 6144TIP3 OH283536 7.532 10.553 0.544 0.2039 0.2782 -0.5830 6144TIP3 H183537 7.595 10.619 0.571 -0.3422 0.1402 1.1574 6144TIP3 H283538 7.534 10.488 0.614 0.4666 -1.3952 -2.0803 6145TIP3 OH283539 0.601 11.608 0.662 0.8592 0.3824 -0.1449 6145TIP3 H183540 0.506 11.607 0.674 0.9106 -0.7707 0.2405 6145TIP3 H283541 0.613 11.598 0.567 0.5977 -1.9826 0.0089 6146TIP3 OH283542 5.383 2.338 11.801 -0.0315 0.2788 -0.1422 6146TIP3 H183543 5.427 2.335 11.716 -0.2268 -0.8328 -0.2221 6146TIP3 H283544 5.358 2.430 11.812 1.3006 0.7215 -0.6006 6147TIP3 OH283545 0.202 11.904 12.603 0.5265 -0.0559 -0.3256 6147TIP3 H183546 0.183 11.930 12.513 2.0653 -2.0804 -1.3039 6147TIP3 H283547 0.297 11.912 12.611 0.4059 0.2684 1.2114 6148TIP3 OH283548 10.598 10.893 12.624 0.2071 0.2254 -0.5875 6148TIP3 H183549 10.569 10.879 12.533 1.2690 -1.1380 -0.7513 6148TIP3 H283550 10.636 10.981 12.624 1.5003 -0.2915 -1.8453 6149TIP3 OH283551 11.799 2.577 10.873 0.0402 0.7121 -0.1084 6149TIP3 H183552 11.817 2.671 10.862 1.6059 0.3737 -0.6564 6149TIP3 H283553 11.779 2.546 10.785 -2.7958 0.9232 0.3668 6150TIP3 OH283554 11.535 4.911 5.014 0.4162 -0.6040 -0.0171 6150TIP3 H183555 11.612 4.881 5.062 1.3108 0.0376 -0.9975 6150TIP3 H283556 11.467 4.921 5.081 1.4158 -0.4167 1.0034 6151TIP3 OH283557 5.833 10.398 8.914 -0.0873 0.2210 0.0162 6151TIP3 H183558 5.789 10.483 8.909 1.2475 0.9148 -0.3302 6151TIP3 H283559 5.773 10.338 8.870 -1.0279 0.9959 0.2091 6152TIP3 OH283560 2.982 0.101 2.309 0.1259 -0.8178 0.0945 6152TIP3 H183561 3.005 0.193 2.317 -0.1227 -0.7127 -0.3786 6152TIP3 H283562 3.025 0.059 2.383 2.3719 -0.7342 -1.0739 6153TIP3 OH283563 5.947 6.804 13.079 -0.0274 0.3889 -0.0961 6153TIP3 H183564 5.997 6.883 13.058 2.3587 -0.6644 1.1910 6153TIP3 H283565 6.004 6.732 13.053 -1.6716 -0.9226 -0.2085 6154TIP3 OH283566 2.293 9.664 0.670 0.4116 0.0769 -0.0406 6154TIP3 H183567 2.250 9.692 0.750 -1.4386 1.6815 -1.4830 6154TIP3 H283568 2.360 9.731 0.653 -0.0399 0.4304 -0.4562 6155TIP3 OH283569 5.628 2.761 13.333 0.0622 -0.0409 0.1939 6155TIP3 H183570 5.609 2.703 13.260 0.5657 1.3241 -1.0583 6155TIP3 H283571 5.542 2.790 13.364 -0.2489 -1.9292 1.3187 6156TIP3 OH283572 5.281 5.760 1.645 -0.2306 -0.1987 0.4382 6156TIP3 H183573 5.309 5.731 1.559 -0.2404 -0.0686 0.3905 6156TIP3 H283574 5.209 5.702 1.668 0.4031 -0.8615 0.7785 6157TIP3 OH283575 3.936 8.325 2.773 -0.1157 -0.5164 0.1447 6157TIP3 H183576 3.973 8.239 2.756 2.9504 1.2388 -3.5153 6157TIP3 H283577 3.899 8.352 2.689 0.3764 2.2750 0.7280 6158TIP3 OH283578 8.144 7.124 1.141 -0.6389 0.8669 -0.2799 6158TIP3 H183579 8.128 7.155 1.230 2.5737 -2.5425 1.7358 6158TIP3 H283580 8.230 7.159 1.119 -0.2568 -0.4610 -0.9675 6159TIP3 OH283581 10.339 5.634 4.612 -0.5008 -0.0355 0.0674 6159TIP3 H183582 10.263 5.692 4.618 -0.5224 0.4830 -3.4078 6159TIP3 H283583 10.315 5.558 4.665 -1.5249 1.9407 2.6361 6160TIP3 OH283584 0.071 5.498 10.918 0.1142 0.3793 -0.3489 6160TIP3 H183585 0.041 5.414 10.885 0.0477 0.2408 0.0587 6160TIP3 H283586 0.153 5.479 10.964 -0.7466 0.2360 1.2253 6161TIP3 OH283587 6.000 7.233 9.770 0.0553 0.2067 0.5433 6161TIP3 H183588 5.906 7.238 9.753 0.2629 2.0285 -0.2979 6161TIP3 H283589 6.019 7.140 9.773 -1.4828 -0.2188 -1.0904 6162TIP3 OH283590 3.165 1.864 9.761 -0.3258 -0.0518 0.0871 6162TIP3 H183591 3.109 1.892 9.833 -2.0917 -1.1668 -0.7677 6162TIP3 H283592 3.249 1.843 9.802 -0.8217 0.7114 1.5751 6163TIP3 OH283593 0.625 0.801 2.866 0.1078 -0.0564 -0.0681 6163TIP3 H183594 0.640 0.766 2.954 -2.5846 -1.6720 -0.1211 6163TIP3 H283595 0.680 0.748 2.809 2.1273 1.2154 0.5676 6164TIP3 OH283596 1.050 11.105 9.767 0.3557 -0.4116 -0.0567 6164TIP3 H183597 1.027 11.196 9.746 -1.3277 -0.7312 0.2879 6164TIP3 H283598 1.144 11.101 9.752 0.1570 0.8343 -2.1215 6165TIP3 OH283599 8.948 0.216 11.988 -0.4051 -0.4910 -0.3564 6165TIP3 H183600 8.944 0.306 12.019 -0.9054 0.0862 -1.9710 6165TIP3 H283601 9.017 0.175 12.041 -0.4817 0.6978 0.7071 6166TIP3 OH283602 0.861 2.480 3.054 0.0517 -0.1903 -0.4890 6166TIP3 H183603 0.778 2.442 3.084 0.5329 -0.4906 0.5135 6166TIP3 H283604 0.881 2.548 3.118 0.1192 0.5289 -1.2574 6167TIP3 OH283605 3.343 8.795 3.930 0.0741 0.3620 -0.4525 6167TIP3 H183606 3.299 8.711 3.921 -0.4301 0.7546 -2.1065 6167TIP3 H283607 3.385 8.809 3.845 -0.3321 2.0225 -0.4173 6168TIP3 OH283608 4.445 1.426 1.877 -0.4897 0.1918 -0.4767 6168TIP3 H183609 4.506 1.454 1.945 -1.0171 0.9409 -0.3051 6168TIP3 H283610 4.491 1.444 1.795 0.2743 -1.0062 -0.3332 6169TIP3 OH283611 7.939 9.935 1.027 -0.3212 -0.0261 0.8180 6169TIP3 H183612 7.922 9.857 1.079 0.7794 -0.2151 0.9132 6169TIP3 H283613 7.907 10.007 1.081 1.2777 -0.1744 2.0095 6170TIP3 OH283614 10.696 5.721 13.509 0.1800 0.3868 0.0490 6170TIP3 H183615 10.693 5.643 13.565 -1.6301 1.1224 1.0686 6170TIP3 H283616 10.666 5.691 13.424 -1.4596 0.1106 0.6847 6171TIP3 OH283617 3.602 1.958 12.284 0.0649 -0.4596 0.1413 6171TIP3 H183618 3.570 1.926 12.368 0.6928 -1.8768 -0.1367 6171TIP3 H283619 3.524 1.959 12.228 0.0722 -1.8798 0.0611 6172TIP3 OH283620 10.380 3.532 12.481 0.3384 -0.2427 -0.0818 6172TIP3 H183621 10.294 3.549 12.518 0.6719 -0.3239 0.7669 6172TIP3 H283622 10.439 3.586 12.534 0.7329 0.3808 -1.1183 6173TIP3 OH283623 0.288 9.422 0.109 -0.2636 0.2054 -0.5153 6173TIP3 H183624 0.362 9.483 0.107 0.0276 -0.1150 0.1513 6173TIP3 H283625 0.232 9.450 0.037 0.1284 0.9289 -0.5474 6174TIP3 OH283626 7.321 10.737 9.660 -0.1960 0.1982 -0.4462 6174TIP3 H183627 7.385 10.714 9.727 -1.8899 -0.5568 0.9992 6174TIP3 H283628 7.368 10.728 9.577 2.0934 1.5685 0.6071 6175TIP3 OH283629 11.729 1.035 10.459 -0.2391 -0.1985 -0.0169 6175TIP3 H183630 11.716 1.088 10.380 1.2351 -0.2045 -0.2945 6175TIP3 H283631 11.820 1.053 10.484 -1.0316 0.7498 2.3974 6176TIP3 OH283632 3.701 6.894 9.283 0.2380 -0.0724 0.8685 6176TIP3 H183633 3.725 6.809 9.321 1.1476 -1.0218 -1.6087 6176TIP3 H283634 3.658 6.872 9.201 -0.0111 1.8825 0.4365 6177TIP3 OH283635 6.016 5.480 12.276 0.0912 -0.1382 -0.0252 6177TIP3 H183636 6.092 5.513 12.323 -1.3003 -0.0357 2.3252 6177TIP3 H283637 6.037 5.494 12.183 1.1023 4.0555 0.6215 6178TIP3 OH283638 7.267 10.606 12.592 -0.4001 -0.2845 0.0509 6178TIP3 H183639 7.287 10.517 12.620 1.0472 0.2740 0.9254 6178TIP3 H283640 7.346 10.656 12.614 -0.8490 1.0498 -1.2074 6179TIP3 OH283641 4.999 0.218 10.659 -0.0451 -0.3413 -0.1780 6179TIP3 H183642 4.958 0.155 10.600 -0.4615 -0.6190 0.3992 6179TIP3 H283643 5.033 0.287 10.601 0.4705 -1.1160 -0.8108 6180TIP3 OH283644 11.842 0.553 3.623 0.3285 0.7638 -0.7872 6180TIP3 H183645 11.926 0.596 3.637 1.1541 -1.2912 1.0966 6180TIP3 H283646 11.792 0.571 3.703 0.1682 -0.5500 -0.5664 6181TIP3 OH283647 2.223 2.571 9.133 -0.3103 -0.3617 0.1976 6181TIP3 H183648 2.165 2.505 9.171 0.0524 0.1550 1.7171 6181TIP3 H283649 2.311 2.536 9.146 -0.1129 0.4244 1.0646 6182TIP3 OH283650 11.018 2.045 12.386 0.2773 0.5459 0.6019 6182TIP3 H183651 11.111 2.038 12.366 0.3254 1.6331 0.3779 6182TIP3 H283652 11.006 1.993 12.465 0.9838 0.0352 0.3863 6183TIP3 OH283653 6.753 9.827 5.483 0.0677 -0.6141 -0.1476 6183TIP3 H183654 6.659 9.845 5.484 -0.1692 -1.7785 -0.0181 6183TIP3 H283655 6.794 9.913 5.495 -1.0289 -0.3843 3.2243 6184TIP3 OH283656 0.361 6.904 5.276 0.8380 0.4469 -0.0383 6184TIP3 H183657 0.275 6.891 5.318 0.4883 -0.6005 -1.0336 6184TIP3 H283658 0.405 6.968 5.332 -0.4858 0.7981 0.6514 6185TIP3 OH283659 0.701 11.228 3.340 -0.3234 -0.1041 0.2513 6185TIP3 H183660 0.781 11.250 3.293 -0.7987 -1.1225 -1.1054 6185TIP3 H283661 0.631 11.244 3.277 -1.2854 1.3275 1.5875 6186TIP3 OH283662 11.892 7.688 3.336 -0.7269 0.2845 0.5170 6186TIP3 H183663 11.876 7.776 3.303 -1.1982 0.7199 1.8462 6186TIP3 H283664 11.982 7.691 3.369 -1.3747 0.9012 2.3713 6187TIP3 OH283665 7.957 8.354 1.681 -0.9274 -0.1192 0.0920 6187TIP3 H183666 7.873 8.349 1.637 -1.6437 -2.5837 1.5455 6187TIP3 H283667 7.935 8.372 1.773 0.1077 -0.7162 0.4778 6188TIP3 OH283668 10.867 6.520 4.012 -0.4997 0.1579 0.1562 6188TIP3 H183669 10.902 6.504 4.100 -1.9335 2.9415 1.3462 6188TIP3 H283670 10.790 6.464 4.006 -1.9709 1.8550 1.8428 6189TIP3 OH283671 10.384 5.510 1.421 -0.0637 -0.4277 0.4394 6189TIP3 H183672 10.308 5.452 1.428 1.1274 -1.9664 1.4278 6189TIP3 H283673 10.447 5.473 1.483 1.4634 0.8354 -0.3039 6190TIP3 OH283674 7.824 10.267 10.117 0.4782 -0.8272 -0.4393 6190TIP3 H183675 7.783 10.188 10.151 0.9110 -0.6527 0.5391 6190TIP3 H283676 7.892 10.288 10.182 0.5715 0.1667 -0.8444 6191TIP3 OH283677 7.335 2.429 3.159 0.2741 0.2096 -0.0231 6191TIP3 H183678 7.425 2.431 3.127 1.3434 -0.8574 2.6381 6191TIP3 H283679 7.315 2.337 3.171 -0.3877 0.4925 1.3141 6192TIP3 OH283680 11.996 9.459 4.693 0.2096 0.0304 0.5215 6192TIP3 H183681 12.026 9.521 4.760 -0.7129 -1.3812 2.3513 6192TIP3 H283682 11.902 9.475 4.686 0.2374 -0.0921 -0.2029 6193TIP3 OH283683 8.071 3.491 2.395 -0.4475 -0.2070 -0.1134 6193TIP3 H183684 8.022 3.420 2.438 -0.8628 1.0830 1.6653 6193TIP3 H283685 8.162 3.471 2.414 -0.5081 -0.7542 -0.3944 6194TIP3 OH283686 11.911 6.812 4.637 -0.4966 0.3998 0.0424 6194TIP3 H183687 11.988 6.804 4.581 -0.6584 -2.8410 0.0898 6194TIP3 H283688 11.855 6.875 4.592 1.0601 0.8667 -1.3475 6195TIP3 OH283689 12.014 5.934 10.170 0.2669 0.3652 0.6980 6195TIP3 H183690 11.972 5.978 10.097 1.0303 -0.7968 -0.4813 6195TIP3 H283691 12.011 5.841 10.147 -1.0148 -0.2297 2.9579 6196TIP3 OH283692 1.826 10.198 13.860 -0.0581 0.3100 -0.6680 6196TIP3 H183693 1.745 10.148 13.856 0.1847 -0.0164 -1.8987 6196TIP3 H283694 1.841 10.212 13.954 -0.9568 -0.5579 -0.3792 6197TIP3 OH283695 0.417 11.239 10.829 0.1275 -0.6693 0.4749 6197TIP3 H183696 0.392 11.318 10.780 -2.0512 -2.7514 -2.0938 6197TIP3 H283697 0.434 11.271 10.918 0.7429 2.8411 -0.7253 6198TIP3 OH283698 9.098 9.191 0.607 -0.5404 0.4457 0.2129 6198TIP3 H183699 9.031 9.186 0.675 0.1107 1.1362 0.9113 6198TIP3 H283700 9.049 9.214 0.528 -1.1348 0.9554 0.7180 6199TIP3 OH283701 10.138 2.103 8.977 -0.0980 0.3498 -0.0613 6199TIP3 H183702 10.145 2.007 8.980 -1.0968 0.2695 0.2343 6199TIP3 H283703 10.207 2.131 8.917 0.9350 -0.4685 0.7205 6200TIP3 OH283704 5.389 0.030 10.048 -0.8093 0.3697 -0.0112 6200TIP3 H183705 5.474 12.251 10.032 -0.9677 0.3233 -0.7755 6200TIP3 H283706 5.344 12.231 10.107 -0.5418 0.0991 -0.0826 6201TIP3 OH283707 2.323 6.994 13.974 0.1840 0.1651 0.2762 6201TIP3 H183708 2.353 6.924 14.033 -0.6810 -0.0245 0.5082 6201TIP3 H283709 2.383 7.067 13.991 -0.0434 0.1085 1.3838 6202TIP3 OH283710 0.913 8.337 13.271 0.0635 -0.0842 0.7087 6202TIP3 H183711 0.838 8.280 13.290 0.8679 -1.4008 0.0948 6202TIP3 H283712 0.966 8.287 13.209 1.1663 1.0617 0.6865 6203TIP3 OH283713 6.093 4.384 12.332 -0.1025 -0.4536 0.4250 6203TIP3 H183714 6.028 4.454 12.329 0.9161 0.5019 -0.9713 6203TIP3 H283715 6.140 4.399 12.414 -0.3627 0.0590 0.4857 6204TIP3 OH283716 4.608 11.367 4.570 -0.4998 -0.3838 0.1771 6204TIP3 H183717 4.537 11.330 4.518 1.7337 -1.4819 -2.3480 6204TIP3 H283718 4.645 11.436 4.516 0.4298 0.0824 1.3495 6205TIP3 OH283719 10.408 11.379 12.677 0.3103 0.1731 0.0878 6205TIP3 H183720 10.320 11.347 12.696 0.8175 -2.5373 -1.5394 6205TIP3 H283721 10.401 11.416 12.589 0.6872 0.5505 0.2119 6206TIP3 OH283722 1.798 0.317 3.443 -0.4639 0.2012 0.0101 6206TIP3 H183723 1.829 0.230 3.418 -0.0501 0.4819 -0.4768 6206TIP3 H283724 1.852 0.377 3.392 -2.1912 0.6956 -1.3738 6207TIP3 OH283725 4.676 2.500 3.094 -0.1836 -0.0345 -0.1546 6207TIP3 H183726 4.595 2.464 3.131 0.3036 0.1539 1.1346 6207TIP3 H283727 4.737 2.504 3.167 1.6061 -1.7965 -1.4457 6208TIP3 OH283728 8.814 0.034 9.597 -0.1646 -0.1302 -0.4339 6208TIP3 H183729 8.872 0.104 9.567 -0.9492 1.5032 1.5983 6208TIP3 H283730 8.858 12.259 9.674 -0.4720 -0.8866 -0.6051 6209TIP3 OH283731 4.426 5.625 12.482 0.0247 0.0866 0.5378 6209TIP3 H183732 4.340 5.664 12.465 0.6868 1.0714 -0.7663 6209TIP3 H283733 4.443 5.573 12.403 0.9825 0.5998 0.3973 6210TIP3 OH283734 6.736 9.045 11.718 0.7153 -0.6741 -0.0543 6210TIP3 H183735 6.743 9.110 11.648 0.0040 0.5459 0.9827 6210TIP3 H283736 6.742 8.961 11.672 -2.0335 -0.0007 -1.9007 6211TIP3 OH283737 7.949 5.717 10.257 0.0902 0.1967 -0.1630 6211TIP3 H183738 8.041 5.747 10.261 0.5802 -0.8283 -2.4898 6211TIP3 H283739 7.955 5.622 10.249 -1.0775 0.2589 -2.3250 6212TIP3 OH283740 8.071 0.929 4.185 0.2103 -0.0926 0.3446 6212TIP3 H183741 8.000 0.979 4.144 0.9006 0.9888 0.4242 6212TIP3 H283742 8.042 0.917 4.275 -0.0182 0.0641 0.2938 6213TIP3 OH283743 12.125 11.960 3.830 -0.0115 -0.0981 0.0777 6213TIP3 H183744 12.127 11.957 3.925 -0.9928 1.5631 0.1825 6213TIP3 H283745 12.036 11.990 3.808 0.0986 -0.7125 -1.3759 6214TIP3 OH283746 7.996 2.254 9.979 0.3822 -0.5018 -0.2927 6214TIP3 H183747 7.913 2.302 9.987 0.1081 -1.0583 0.2724 6214TIP3 H283748 8.058 2.319 9.944 -0.8245 -0.6498 -2.9597 6215TIP3 OH283749 9.710 12.168 4.892 0.5049 0.7409 0.1291 6215TIP3 H183750 9.621 12.134 4.893 0.9576 -0.6470 -1.4983 6215TIP3 H283751 9.765 12.091 4.907 1.4958 1.1083 -1.4161 6216TIP3 OH283752 10.356 2.807 2.257 -0.3214 -0.0827 0.0894 6216TIP3 H183753 10.355 2.772 2.168 -0.1200 1.5927 -0.6088 6216TIP3 H283754 10.291 2.755 2.304 0.0244 -1.4258 -0.8447 6217TIP3 OH283755 0.895 6.766 5.658 -0.1763 -0.4941 0.2548 6217TIP3 H183756 0.811 6.761 5.612 -0.5828 0.3658 0.8716 6217TIP3 H283757 0.900 6.683 5.707 -1.5397 0.1665 1.6270 6218TIP3 OH283758 4.640 5.777 12.263 -0.1989 -0.3199 -0.5071 6218TIP3 H183759 4.546 5.791 12.250 -0.1074 -0.6240 -1.6147 6218TIP3 H283760 4.649 5.682 12.272 -0.1901 -0.1713 1.4736 6219TIP3 OH283761 11.121 5.343 4.936 0.7492 0.2317 -0.0824 6219TIP3 H183762 11.038 5.314 4.974 0.1634 1.1689 -0.6060 6219TIP3 H283763 11.097 5.379 4.851 1.7653 0.1051 -0.4363 6220TIP3 OH283764 11.511 1.128 12.999 0.0180 0.7277 0.3384 6220TIP3 H183765 11.494 1.210 13.045 -0.6000 0.5937 0.3561 6220TIP3 H283766 11.424 1.096 12.973 0.3812 1.4123 -2.0005 6221TIP3 OH283767 5.235 8.074 0.246 0.5881 0.6844 -0.2213 6221TIP3 H183768 5.176 8.140 0.209 0.9562 -0.0471 -2.2289 6221TIP3 H283769 5.181 7.996 0.255 0.6849 0.6572 0.1387 6222TIP3 OH283770 3.873 8.675 4.445 0.2862 -0.8969 0.0333 6222TIP3 H183771 3.787 8.712 4.425 0.6108 1.0475 1.8429 6222TIP3 H283772 3.935 8.735 4.402 0.7658 -1.4197 -0.0190 6223TIP3 OH283773 6.309 11.526 13.005 -0.0423 1.0534 0.3835 6223TIP3 H183774 6.265 11.442 13.018 -0.2395 1.0893 -0.0678 6223TIP3 H283775 6.389 11.504 12.958 0.4184 0.9946 1.1661 6224TIP3 OH283776 12.131 7.776 0.123 0.0596 0.0883 0.5750 6224TIP3 H183777 12.080 7.706 0.082 1.1946 -0.6576 0.3792 6224TIP3 H283778 12.104 7.774 0.215 -1.9292 1.2559 0.0778 6225TIP3 OH283779 10.235 6.942 2.719 -0.2894 -0.0736 0.3052 6225TIP3 H183780 10.234 6.865 2.661 -2.5022 -0.1709 0.3810 6225TIP3 H283781 10.190 6.912 2.799 -3.5513 1.8902 -0.6114 6226TIP3 OH283782 1.343 5.287 11.692 -0.4551 0.0670 0.3214 6226TIP3 H183783 1.249 5.282 11.676 -0.7832 2.0369 1.3025 6226TIP3 H283784 1.382 5.275 11.605 -1.6832 0.4509 -0.3166 6227TIP3 OH283785 10.609 0.862 9.714 0.5312 0.1395 -0.4389 6227TIP3 H183786 10.521 0.835 9.741 0.5948 0.6235 0.2640 6227TIP3 H283787 10.595 0.909 9.631 -0.1439 2.0948 0.7308 6228TIP3 OH283788 0.999 8.499 9.405 -0.0088 -0.4114 -0.5220 6228TIP3 H183789 0.994 8.578 9.460 1.0279 -0.2797 -0.5972 6228TIP3 H283790 0.968 8.528 9.319 0.4002 -0.0663 -0.5570 6229TIP3 OH283791 4.325 10.575 0.080 -0.2984 -0.0538 -0.2508 6229TIP3 H183792 4.369 10.518 0.143 -0.2983 0.5733 0.3307 6229TIP3 H283793 4.395 10.628 0.042 -0.1592 -1.0540 -1.4865 6230TIP3 OH283794 9.882 6.024 2.306 -0.8106 -0.0568 0.1693 6230TIP3 H183795 9.799 6.066 2.330 -0.6148 0.4230 0.0380 6230TIP3 H283796 9.933 6.023 2.386 -1.4179 -1.5296 0.5682 6231TIP3 OH283797 5.986 0.192 4.363 -0.2325 -0.3604 -0.1202 6231TIP3 H183798 6.070 0.147 4.372 -0.9815 -1.7587 0.1557 6231TIP3 H283799 5.984 0.254 4.435 1.6670 1.6383 -1.6279 6232TIP3 OH283800 1.973 11.151 3.316 0.0082 -0.1984 0.1036 6232TIP3 H183801 2.019 11.227 3.282 1.1610 -0.6663 0.5790 6232TIP3 H283802 1.957 11.171 3.408 1.0746 -0.8734 0.4458 6233TIP3 OH283803 11.303 6.032 3.025 -0.4344 0.4009 0.3364 6233TIP3 H183804 11.225 6.036 3.081 -0.9053 -0.4420 -0.2181 6233TIP3 H283805 11.326 6.123 3.008 -1.5189 0.6714 0.2300 6234TIP3 OH283806 2.699 8.713 11.293 -0.7597 0.0798 -0.0730 6234TIP3 H183807 2.619 8.671 11.325 0.3658 -1.2143 1.1645 6234TIP3 H283808 2.744 8.741 11.372 1.4327 -1.9229 -0.5170 6235TIP3 OH283809 2.311 0.655 1.481 0.0061 -0.7173 0.5688 6235TIP3 H183810 2.378 0.620 1.423 0.1522 0.8567 -0.2836 6235TIP3 H283811 2.238 0.678 1.423 0.1818 0.9511 0.9364 6236TIP3 OH283812 10.582 3.355 1.805 0.0113 -0.4533 0.6623 6236TIP3 H183813 10.534 3.437 1.791 -0.8402 -0.8567 1.1256 6236TIP3 H283814 10.622 3.337 1.720 1.9022 1.4544 1.0455 6237TIP3 OH283815 0.933 10.897 11.229 0.1635 -0.1185 -0.4395 6237TIP3 H183816 0.910 10.932 11.315 -0.2816 -2.7958 0.6468 6237TIP3 H283817 1.029 10.893 11.229 0.1596 -0.2187 -0.0239 6238TIP3 OH283818 7.934 1.395 1.066 -0.0248 -0.1916 -0.8887 6238TIP3 H183819 8.024 1.362 1.072 0.2926 0.6335 -0.8670 6238TIP3 H283820 7.879 1.318 1.075 0.6814 -0.6643 -0.5143 6239TIP3 OH283821 4.168 4.656 0.911 -0.5579 0.4127 0.4772 6239TIP3 H183822 4.195 4.726 0.970 -1.0041 0.7446 0.2954 6239TIP3 H283823 4.075 4.672 0.896 -0.8924 -0.7751 1.1713 6240TIP3 OH283824 6.493 3.638 4.681 -0.1242 -0.2476 0.1321 6240TIP3 H183825 6.450 3.615 4.763 -0.1157 -0.8494 -0.0235 6240TIP3 H283826 6.493 3.734 4.680 -0.6464 -0.2339 0.5571 6241TIP3 OH283827 4.283 4.733 11.800 -0.0626 0.3727 -0.1366 6241TIP3 H183828 4.264 4.656 11.747 -0.9077 -1.1178 2.1525 6241TIP3 H283829 4.379 4.737 11.803 -0.0068 -0.6245 -0.2532 6242TIP3 OH283830 6.617 8.427 4.988 -0.2360 0.4624 0.3619 6242TIP3 H183831 6.587 8.341 5.016 -1.2035 0.5732 -0.2562 6242TIP3 H283832 6.575 8.488 5.049 0.9430 0.4715 1.1843 6243TIP3 OH283833 10.897 1.240 12.132 -0.7028 0.2788 0.6145 6243TIP3 H183834 10.932 1.151 12.125 -0.5316 0.2484 1.6193 6243TIP3 H283835 10.929 1.285 12.054 2.5882 0.5811 1.9699 6244TIP3 OH283836 10.540 10.157 9.964 -0.2941 -0.3413 -0.3002 6244TIP3 H183837 10.588 10.218 10.021 -1.7010 0.6365 -0.1145 6244TIP3 H283838 10.487 10.213 9.908 0.4831 -1.3286 -2.0802 6245TIP3 OH283839 11.731 7.086 0.444 -0.3964 0.1240 0.2037 6245TIP3 H183840 11.688 7.167 0.471 -1.2915 -0.5800 0.9673 6245TIP3 H283841 11.754 7.043 0.527 0.9327 0.0286 -0.1855 6246TIP3 OH283842 8.045 0.648 3.452 -0.1042 0.5676 0.3982 6246TIP3 H183843 8.102 0.725 3.445 -0.6579 0.9567 0.1081 6246TIP3 H283844 7.963 0.681 3.487 -1.0388 0.4901 -1.5493 6247TIP3 OH283845 11.540 3.523 4.038 0.0060 -0.0678 -0.1925 6247TIP3 H183846 11.506 3.605 4.073 0.2458 -0.0900 0.0977 6247TIP3 H283847 11.462 3.469 4.024 -0.0977 -0.0433 0.2710 6248TIP3 OH283848 5.222 0.254 11.265 0.5608 -0.1800 -0.2248 6248TIP3 H183849 5.130 0.280 11.258 1.1975 2.2506 -0.6607 6248TIP3 H283850 5.236 0.243 11.358 -0.0853 -0.2283 -0.1243 6249TIP3 OH283851 10.603 7.966 10.256 -0.1527 -0.2537 0.4532 6249TIP3 H183852 10.689 7.979 10.216 -1.0801 -1.5404 -2.1665 6249TIP3 H283853 10.560 8.051 10.250 -0.3469 -0.4578 -1.6529 6250TIP3 OH283854 6.334 7.666 4.726 0.1049 -0.3894 -0.1034 6250TIP3 H183855 6.293 7.679 4.640 1.6590 0.6758 -0.7272 6250TIP3 H283856 6.428 7.677 4.710 0.4295 -0.1160 1.7482 6251TIP3 OH283857 5.206 11.614 0.632 0.6457 0.0836 0.2740 6251TIP3 H183858 5.214 11.695 0.684 3.4274 0.3329 -0.3607 6251TIP3 H283859 5.260 11.631 0.555 0.2955 -1.9634 -0.4636 6252TIP3 OH283860 0.780 11.004 12.291 -0.3568 0.1562 0.0998 6252TIP3 H183861 0.746 10.948 12.221 0.5225 -2.0122 1.2975 6252TIP3 H283862 0.870 11.024 12.264 -0.9046 1.7603 -0.7015 6253TIP3 OH283863 6.706 2.575 4.444 -0.8396 0.0358 -0.8461 6253TIP3 H183864 6.758 2.643 4.401 -0.6139 0.0404 -0.5729 6253TIP3 H283865 6.758 2.496 4.435 -1.0569 -0.0797 -1.0786 6254TIP3 OH283866 5.977 12.079 12.202 0.8502 -0.2833 0.0670 6254TIP3 H183867 5.978 12.017 12.129 0.9085 1.1660 -1.2245 6254TIP3 H283868 5.929 12.034 12.272 -1.8855 -0.6728 -1.8897 6255TIP3 OH283869 8.499 12.183 12.597 0.2995 0.0834 0.1095 6255TIP3 H183870 8.428 12.202 12.536 0.7446 -0.5073 -0.5954 6255TIP3 H283871 8.511 0.004 12.645 -1.2475 0.0218 0.6543 6256TIP3 OH283872 6.324 8.988 13.140 -0.2649 0.0844 0.4435 6256TIP3 H183873 6.242 8.964 13.184 -0.7606 -0.0987 -0.5496 6256TIP3 H283874 6.343 9.076 13.172 -0.7769 0.0738 0.7919 6257TIP3 OH283875 5.173 2.650 3.254 0.3573 -0.1318 0.6087 6257TIP3 H183876 5.152 2.740 3.233 2.1082 0.6456 1.8973 6257TIP3 H283877 5.089 2.605 3.256 -0.4555 1.2017 -1.0861 6258TIP3 OH283878 2.909 8.412 13.310 0.5819 -0.1611 -0.1990 6258TIP3 H183879 2.960 8.407 13.229 1.2755 -2.3909 0.2943 6258TIP3 H283880 2.856 8.491 13.301 2.0014 0.6383 -2.0099 6259TIP3 OH283881 1.104 1.346 4.191 0.6377 0.9018 -0.4374 6259TIP3 H183882 1.179 1.383 4.237 -0.2797 1.4481 0.6602 6259TIP3 H283883 1.079 1.412 4.127 1.0097 0.7741 -0.7148 6260TIP3 OH283884 10.572 3.592 2.517 -0.0964 -0.4282 -0.1581 6260TIP3 H183885 10.542 3.505 2.541 -1.5153 -0.4230 -1.7310 6260TIP3 H283886 10.616 3.580 2.433 -1.1730 0.4841 -0.8786 6261TIP3 OH283887 4.440 0.277 2.343 -0.3296 -0.4333 0.2421 6261TIP3 H183888 4.385 0.350 2.315 -0.5161 -1.6281 -2.8177 6261TIP3 H283889 4.379 0.218 2.388 -1.3499 -1.0245 -1.7806 6262TIP3 OH283890 10.859 11.638 2.341 0.1042 -0.2901 -0.1278 6262TIP3 H183891 10.782 11.679 2.381 -1.3413 -2.8987 -0.0499 6262TIP3 H283892 10.892 11.577 2.407 2.6773 1.1417 0.0566 6263TIP3 OH283893 9.497 8.736 3.021 -0.0799 0.2043 -0.2071 6263TIP3 H183894 9.467 8.704 2.936 -0.9803 1.1222 -0.2444 6263TIP3 H283895 9.591 8.752 3.008 -0.3725 1.2179 -1.3186 6264TIP3 OH283896 2.752 11.923 2.589 -0.0853 0.1568 -0.2586 6264TIP3 H183897 2.743 11.840 2.636 0.2302 0.5795 0.5577 6264TIP3 H283898 2.846 11.931 2.573 0.0118 0.8802 0.6352 6265TIP3 OH283899 0.414 5.982 3.450 -0.2199 -0.2606 0.3460 6265TIP3 H183900 0.381 6.051 3.391 -0.2963 -0.7925 -0.2423 6265TIP3 H283901 0.359 5.906 3.431 0.1338 -0.6112 0.7002 6266TIP3 OH283902 3.865 9.121 13.817 -0.3375 0.1422 -0.7889 6266TIP3 H183903 3.888 9.205 13.856 0.9280 -1.4360 2.2952 6266TIP3 H283904 3.776 9.104 13.847 0.3459 -0.7005 0.9484 6267TIP3 OH283905 7.041 6.444 1.166 0.5385 -1.0579 -0.2398 6267TIP3 H183906 7.091 6.429 1.086 1.0296 -0.4521 -0.0524 6267TIP3 H283907 6.951 6.455 1.136 1.0017 1.2760 -0.9636 6268TIP3 OH283908 4.562 3.998 1.706 -0.5337 0.5007 -0.6539 6268TIP3 H183909 4.642 3.946 1.712 -0.6598 -0.2749 -3.7650 6268TIP3 H283910 4.583 4.081 1.748 1.5406 -0.1073 -0.4221 6269TIP3 OH283911 5.379 2.617 13.731 -0.5915 0.3815 0.9838 6269TIP3 H183912 5.433 2.540 13.746 -0.6671 0.3010 0.8374 6269TIP3 H283913 5.320 2.593 13.660 0.7699 1.2683 -0.5201 6270TIP3 OH283914 6.498 9.823 1.389 -0.0806 -0.2323 0.8034 6270TIP3 H183915 6.434 9.892 1.407 0.8104 0.8457 0.0011 6270TIP3 H283916 6.492 9.810 1.294 1.1173 0.1269 0.6679 6271TIP3 OH283917 8.478 11.884 9.781 -0.0994 0.0576 0.0476 6271TIP3 H183918 8.495 11.908 9.690 -1.3085 0.8202 -0.0039 6271TIP3 H283919 8.426 11.804 9.776 -0.1718 0.1032 0.0590 6272TIP3 OH283920 6.655 7.921 3.787 0.5124 -0.5667 0.0693 6272TIP3 H183921 6.599 7.970 3.848 -1.6014 0.7869 -2.7561 6272TIP3 H283922 6.743 7.955 3.805 -0.4544 2.0553 0.3709 6273TIP3 OH283923 1.739 3.434 0.280 -0.7208 0.8370 0.1161 6273TIP3 H183924 1.827 3.404 0.303 -1.2321 -0.7667 0.0871 6273TIP3 H283925 1.685 3.355 0.280 -1.6813 1.3860 -2.2336 6274TIP3 OH283926 10.721 8.886 9.585 -0.1955 -0.3259 0.1248 6274TIP3 H183927 10.817 8.880 9.589 -0.1651 0.5404 1.9809 6274TIP3 H283928 10.692 8.861 9.673 -1.4573 1.9556 0.4558 6275TIP3 OH283929 5.403 6.696 11.461 0.6916 0.4839 -0.3548 6275TIP3 H183930 5.404 6.637 11.536 0.3301 0.2400 -0.5400 6275TIP3 H283931 5.495 6.700 11.432 0.7002 -0.0880 -0.4215 6276TIP3 OH283932 10.955 3.132 13.848 0.5366 -0.4365 0.2322 6276TIP3 H183933 10.946 3.040 13.875 1.9554 -0.8765 -0.6991 6276TIP3 H283934 11.023 3.167 13.905 -0.8605 0.4413 1.4433 6277TIP3 OH283935 7.854 7.709 0.860 -0.5348 0.9042 0.4562 6277TIP3 H183936 7.930 7.732 0.913 0.2022 -1.2342 0.3800 6277TIP3 H283937 7.847 7.781 0.797 0.4044 1.9506 1.4780 6278TIP3 OH283938 8.733 0.425 12.272 -0.0542 0.2553 -0.3267 6278TIP3 H183939 8.676 0.367 12.322 -0.3671 1.7029 1.0888 6278TIP3 H283940 8.716 0.403 12.180 -1.3609 -0.7445 0.1332 6279TIP3 OH283941 7.284 4.744 3.423 -0.8042 0.2773 0.0084 6279TIP3 H183942 7.292 4.660 3.469 0.4082 -0.1166 -0.8583 6279TIP3 H283943 7.358 4.796 3.454 -1.1278 0.7507 -0.0091 6280TIP3 OH283944 4.921 9.583 11.621 -0.5985 0.1886 0.0764 6280TIP3 H183945 4.976 9.536 11.683 -0.3242 -0.2228 -0.4734 6280TIP3 H283946 4.832 9.564 11.649 -0.4959 -0.8870 -0.2990 6281TIP3 OH283947 7.017 2.467 12.861 -0.0034 -0.0720 1.1086 6281TIP3 H183948 6.981 2.419 12.936 3.1588 0.2135 3.0238 6281TIP3 H283949 6.957 2.540 12.848 -1.8319 -1.3746 1.8731 6282TIP3 OH283950 9.792 10.466 0.978 0.0599 -0.0335 0.6232 6282TIP3 H183951 9.749 10.538 0.933 -0.2333 -2.2369 -3.1376 6282TIP3 H283952 9.724 10.398 0.983 1.1765 -1.1467 1.0190 6283TIP3 OH283953 5.895 12.180 2.292 0.3294 0.5038 -0.3815 6283TIP3 H183954 5.929 12.258 2.249 -1.2385 1.3079 -0.2571 6283TIP3 H283955 5.859 12.127 2.220 2.3422 -0.6850 -0.6011 6284TIP3 OH283956 11.950 3.480 3.781 -0.5270 -0.2624 -0.1486 6284TIP3 H183957 12.018 3.544 3.802 0.9458 0.2762 -5.1818 6284TIP3 H283958 11.980 3.399 3.822 1.3643 0.7359 0.5553 6285TIP3 OH283959 5.844 10.540 2.555 0.4483 -0.0821 -0.1842 6285TIP3 H183960 5.789 10.587 2.493 -1.0478 -0.3400 0.8921 6285TIP3 H283961 5.872 10.606 2.619 0.6875 -0.1267 -0.2388 6286TIP3 OH283962 11.731 2.650 11.393 -0.3377 -0.3515 0.1081 6286TIP3 H183963 11.722 2.709 11.319 -2.2741 -0.7272 -0.0071 6286TIP3 H283964 11.794 2.585 11.364 1.5714 1.3991 0.1065 6287TIP3 OH283965 11.493 6.324 5.539 0.4125 0.0834 -0.4599 6287TIP3 H183966 11.469 6.245 5.492 -2.1868 -0.6454 1.8784 6287TIP3 H283967 11.579 6.304 5.577 0.8076 -0.7078 -1.6918 6288TIP3 OH283968 10.891 6.080 10.968 -0.0659 -0.2252 0.0659 6288TIP3 H183969 10.822 6.131 11.010 0.6150 1.1489 -0.4199 6288TIP3 H283970 10.972 6.113 11.007 0.3644 -1.2373 0.0358 6289TIP3 OH283971 5.477 0.303 4.293 -0.6524 -0.4652 0.2293 6289TIP3 H183972 5.464 0.398 4.290 -1.2700 -0.5727 -1.0704 6289TIP3 H283973 5.565 0.293 4.330 -1.3045 0.5210 2.1799 6290TIP3 OH283974 6.309 2.459 9.971 -0.2986 -0.6169 0.4108 6290TIP3 H183975 6.386 2.404 9.986 -0.1340 -0.7477 -0.7966 6290TIP3 H283976 6.329 2.507 9.890 -1.8314 -1.3024 -0.4251 6291TIP3 OH283977 6.093 8.623 10.764 0.2518 0.2959 0.2663 6291TIP3 H183978 6.123 8.611 10.674 1.5360 0.4010 0.6666 6291TIP3 H283979 6.030 8.553 10.778 0.3563 0.0223 -0.5730 6292TIP3 OH283980 9.891 1.600 12.346 -0.2801 -0.0138 0.0323 6292TIP3 H183981 9.948 1.599 12.269 1.7470 -0.3192 1.4704 6292TIP3 H283982 9.874 1.508 12.364 -1.4754 0.0815 -0.5281 6293TIP3 OH283983 2.095 1.689 11.591 -0.4709 -0.2753 0.1690 6293TIP3 H183984 2.122 1.687 11.499 1.9319 -0.2462 0.8188 6293TIP3 H283985 2.136 1.768 11.627 -0.2056 -1.0200 1.5827 6294TIP3 OH283986 8.211 0.584 13.268 -0.3001 -0.5292 -0.1551 6294TIP3 H183987 8.181 0.503 13.310 0.9303 -0.8380 0.1433 6294TIP3 H283988 8.132 0.638 13.261 -0.6052 -0.5621 2.2950 6295TIP3 OH283989 1.812 7.496 12.801 0.2818 -0.1574 -0.6426 6295TIP3 H183990 1.737 7.528 12.751 0.3424 -0.9184 -1.2484 6295TIP3 H283991 1.828 7.409 12.765 -0.3175 -1.1680 1.4319 6296TIP3 OH283992 6.126 8.694 0.159 0.1022 -0.4063 0.3139 6296TIP3 H183993 6.093 8.750 0.229 1.7531 2.5009 -1.0210 6296TIP3 H283994 6.055 8.690 0.095 -0.3699 -0.6896 0.8437 6297TIP3 OH283995 4.669 7.914 10.501 0.2592 -0.2758 0.2045 6297TIP3 H183996 4.699 7.969 10.574 0.4323 -0.0272 -0.0548 6297TIP3 H283997 4.707 7.828 10.519 -1.8934 -0.9645 1.8686 6298TIP3 OH283998 7.438 8.824 3.217 -0.4668 0.2468 -0.3729 6298TIP3 H183999 7.469 8.766 3.286 -0.1573 0.4748 -0.3190 6298TIP3 H284000 7.459 8.912 3.248 -1.1538 0.4066 -0.3384 6299TIP3 OH284001 3.074 10.901 3.771 -0.1498 -0.3440 -0.6378 6299TIP3 H184002 3.082 10.970 3.706 1.6998 -0.5704 -0.6997 6299TIP3 H284003 3.148 10.915 3.830 -0.6405 -1.3427 0.2464 6300TIP3 OH284004 2.154 2.368 12.044 0.0096 -0.0485 0.0004 6300TIP3 H184005 2.096 2.292 12.049 1.1240 -1.0324 -1.1872 6300TIP3 H284006 2.153 2.393 11.951 2.7958 -1.2338 -0.4678 6301TIP3 OH284007 0.245 2.760 11.109 0.3549 -0.1430 -0.5855 6301TIP3 H184008 0.210 2.776 11.022 -2.0805 0.5524 0.4263 6301TIP3 H284009 0.298 2.838 11.129 0.9978 -0.3480 -1.4413 6302TIP3 OH284010 11.560 6.138 2.494 -0.2007 0.3562 -0.8478 6302TIP3 H184011 11.491 6.112 2.555 -0.3583 0.9829 -0.7500 6302TIP3 H284012 11.576 6.230 2.514 1.6864 -0.1330 0.1182 6303TIP3 OH284013 6.784 5.987 12.165 -0.1068 -0.4761 -0.3359 6303TIP3 H184014 6.850 5.989 12.095 1.6739 -0.1213 1.2509 6303TIP3 H284015 6.739 6.071 12.157 1.7346 0.6426 0.3764 6304TIP3 OH284016 9.921 5.778 10.382 0.1533 -0.1098 0.0511 6304TIP3 H184017 9.876 5.858 10.409 -1.3295 -0.3172 -1.6555 6304TIP3 H284018 9.917 5.722 10.460 -0.9090 0.5826 0.5272 6305TIP3 OH284019 11.975 6.419 9.378 -0.3076 -0.1671 -0.1564 6305TIP3 H184020 12.046 6.358 9.357 -0.4081 -0.5533 0.6035 6305TIP3 H284021 11.915 6.368 9.433 -1.3173 0.0643 -1.0017 6306TIP3 OH284022 8.716 1.058 1.184 -0.4023 0.6494 -0.3146 6306TIP3 H184023 8.644 0.997 1.164 -1.2423 0.4106 2.8290 6306TIP3 H284024 8.675 1.144 1.184 -0.4449 0.6339 0.3539 6307TIP3 OH284025 0.077 0.887 4.361 0.1909 0.1195 0.4481 6307TIP3 H184026 0.036 0.924 4.283 -0.2344 -1.0148 0.1174 6307TIP3 H284027 0.021 0.915 4.434 -1.1442 -1.3035 0.0177 6308TIP3 OH284028 8.384 10.424 14.131 0.9590 0.2518 -0.6302 6308TIP3 H184029 8.308 10.384 14.173 1.3372 -0.0478 -0.2224 6308TIP3 H284030 8.348 10.471 14.056 0.4024 -0.1173 -0.6021 6309TIP3 OH284031 7.396 9.098 5.001 -0.5574 0.7352 0.2626 6309TIP3 H184032 7.392 9.002 5.003 0.6584 0.5322 -2.4055 6309TIP3 H284033 7.453 9.121 5.074 -1.0989 -0.5320 1.1249 6310TIP3 OH284034 9.777 6.565 2.113 -0.3331 0.1499 -0.2115 6310TIP3 H184035 9.835 6.489 2.104 -1.0442 -0.6956 1.7684 6310TIP3 H284036 9.817 6.633 2.059 1.8171 -0.7895 0.1073 6311TIP3 OH284037 1.542 8.440 4.996 -0.3015 0.2820 0.0595 6311TIP3 H184038 1.518 8.353 5.030 -0.5796 -0.0209 -0.8597 6311TIP3 H284039 1.519 8.435 4.903 1.0275 0.8541 -0.3168 6312TIP3 OH284040 10.312 4.702 0.238 -0.5372 -0.6466 -0.0267 6312TIP3 H184041 10.356 4.674 0.157 0.2575 -1.2289 0.5882 6312TIP3 H284042 10.237 4.752 0.208 0.2669 -0.0503 -1.1315 6313TIP3 OH284043 5.798 10.357 2.322 -0.2068 -0.1112 0.7534 6313TIP3 H184044 5.858 10.302 2.374 -0.4731 0.3134 1.5286 6313TIP3 H284045 5.773 10.427 2.382 -1.7916 -0.4967 0.5778 6314TIP3 OH284046 5.259 9.410 0.115 -0.6386 -0.2322 0.3767 6314TIP3 H184047 5.261 9.322 0.077 -0.4031 0.4384 -1.2721 6314TIP3 H284048 5.178 9.413 0.166 -1.6706 -0.7946 -1.1492 6315TIP3 OH284049 6.447 6.087 10.643 0.4987 -0.1577 0.0138 6315TIP3 H184050 6.378 6.111 10.705 1.9003 0.8307 1.2580 6315TIP3 H284051 6.525 6.131 10.675 1.6708 -0.9907 -1.5299 6316TIP3 OH284052 2.655 7.968 13.961 0.0092 -0.1798 0.5177 6316TIP3 H184053 2.706 7.932 14.033 -0.2287 -0.2155 0.6687 6316TIP3 H284054 2.679 8.060 13.957 -0.3195 -0.0748 0.9347 6317TIP3 OH284055 9.109 0.688 5.110 0.0252 0.2004 0.3224 6317TIP3 H184056 9.040 0.747 5.081 0.5553 -0.3354 -2.2412 6317TIP3 H284057 9.107 0.616 5.048 0.9593 -1.3303 1.9773 6318TIP3 OH284058 4.939 0.539 9.109 0.3231 -0.0990 -0.2417 6318TIP3 H184059 4.950 0.461 9.055 0.9534 1.4565 -2.4945 6318TIP3 H284060 4.879 0.595 9.059 1.5189 1.7324 0.2497 6319TIP3 OH284061 11.801 8.854 3.549 0.2068 0.1372 0.4746 6319TIP3 H184062 11.787 8.807 3.467 0.8598 1.8311 -0.6703 6319TIP3 H284063 11.823 8.786 3.612 -2.5023 -1.4559 -0.1693 6320TIP3 OH284064 1.890 6.654 12.949 0.4210 0.2632 -0.1388 6320TIP3 H184065 1.835 6.590 12.903 -0.1276 0.8546 -0.3237 6320TIP3 H284066 1.955 6.601 12.995 -1.2250 -0.5757 1.3330 6321TIP3 OH284067 7.595 2.724 3.273 0.3272 0.5096 0.5517 6321TIP3 H184068 7.550 2.807 3.255 -0.0433 0.1140 -0.4296 6321TIP3 H284069 7.663 2.720 3.206 -0.3093 -0.4472 -0.0567 6322TIP3 OH284070 1.533 8.030 2.524 0.1345 0.2205 -0.3140 6322TIP3 H184071 1.513 8.062 2.612 -0.2491 1.1335 -0.7225 6322TIP3 H284072 1.466 7.963 2.507 -0.2009 0.5146 -0.1700 6323TIP3 OH284073 11.642 11.170 1.810 -0.1737 0.4586 0.3808 6323TIP3 H184074 11.595 11.243 1.769 1.4736 1.6613 0.5074 6323TIP3 H284075 11.576 11.125 1.863 -1.4594 1.2479 -0.4976 6324TIP3 OH284076 5.329 1.563 13.339 -0.3060 -0.1420 0.3950 6324TIP3 H184077 5.310 1.551 13.432 0.8534 -0.3879 0.6136 6324TIP3 H284078 5.343 1.474 13.306 1.1964 0.0496 0.4290 6325TIP3 OH284079 7.920 3.971 0.326 -0.5523 0.1283 0.2455 6325TIP3 H184080 7.920 3.959 0.231 -0.9669 -1.7679 0.4491 6325TIP3 H284081 7.829 3.959 0.352 -0.4865 0.8935 0.8775 6326TIP3 OH284082 0.148 10.629 10.533 0.2289 0.0458 0.0233 6326TIP3 H184083 0.137 10.711 10.486 -0.7051 -0.0750 -0.0003 6326TIP3 H284084 0.239 10.604 10.519 0.4244 0.8947 -0.2599 6327TIP3 OH284085 3.688 10.117 12.393 -0.0041 -0.6684 0.0737 6327TIP3 H184086 3.648 10.176 12.330 -2.2082 -1.3298 0.7539 6327TIP3 H284087 3.754 10.069 12.343 1.0716 1.5326 -0.7404 6328TIP3 OH284088 9.185 0.590 2.102 0.1976 0.9529 0.1970 6328TIP3 H184089 9.181 0.576 2.007 1.0979 2.6191 -0.1298 6328TIP3 H284090 9.259 0.537 2.131 -2.5413 -2.9938 0.7684 6329TIP3 OH284091 1.576 3.949 12.111 -0.9313 0.2376 -0.1824 6329TIP3 H184092 1.530 3.999 12.178 0.1958 1.1181 -0.0280 6329TIP3 H284093 1.625 3.883 12.161 1.4863 2.1314 0.1388 6330TIP3 OH284094 4.357 9.919 0.820 -0.6835 0.0503 0.5330 6330TIP3 H184095 4.282 9.878 0.863 2.3597 -1.4846 5.1792 6330TIP3 H284096 4.371 10.001 0.867 -0.0262 0.8718 -1.0035 6331TIP3 OH284097 3.515 0.422 14.113 0.2114 -0.3043 0.2382 6331TIP3 H184098 3.472 0.386 14.190 0.2787 2.0215 1.4462 6331TIP3 H284099 3.608 0.409 14.130 0.1895 -0.8916 -0.0556 6332TIP3 OH284100 3.933 12.143 0.277 0.0682 -0.1751 -0.0887 6332TIP3 H184101 3.886 12.179 0.352 1.4395 2.0411 -0.1935 6332TIP3 H284102 3.948 12.051 0.299 0.2059 0.3498 2.2508 6333TIP3 OH284103 0.778 6.396 12.102 -0.0610 0.0544 0.6837 6333TIP3 H184104 0.859 6.401 12.153 0.3166 -0.0248 0.1006 6333TIP3 H284105 0.778 6.308 12.065 -0.5863 -0.0664 0.9466 6334TIP3 OH284106 6.780 2.706 5.184 0.1010 0.5103 -0.1118 6334TIP3 H184107 6.781 2.650 5.106 1.4801 1.5638 -0.8942 6334TIP3 H284108 6.725 2.781 5.159 2.5719 2.1163 -1.0804 6335TIP3 OH284109 5.165 2.435 3.993 -0.4884 0.1868 0.2656 6335TIP3 H184110 5.171 2.391 4.078 -2.0064 0.0686 0.3326 6335TIP3 H284111 5.093 2.391 3.948 -0.1917 0.7518 -0.7827 6336TIP3 OH284112 7.642 10.291 1.103 -0.5368 0.4588 -0.7727 6336TIP3 H184113 7.684 10.365 1.146 -0.2413 0.4869 -1.0960 6336TIP3 H284114 7.558 10.325 1.072 -0.1559 0.8317 -1.4287 6337TIP3 OH284115 0.261 5.298 11.806 0.4649 -0.0999 0.3383 6337TIP3 H184116 0.342 5.258 11.775 1.3785 1.1061 1.0908 6337TIP3 H284117 0.229 5.350 11.732 -0.1757 -1.3629 -0.2933 6338TIP3 OH284118 9.136 12.161 2.274 0.2019 0.7370 -0.3699 6338TIP3 H184119 9.184 12.082 2.247 1.3496 1.1581 0.3501 6338TIP3 H284120 9.084 12.134 2.349 0.0422 0.4994 -0.5654 6339TIP3 OH284121 7.251 10.707 11.880 0.0358 -0.3563 -0.0640 6339TIP3 H184122 7.272 10.635 11.939 -0.1330 0.5420 1.1290 6339TIP3 H284123 7.285 10.679 11.795 2.5865 -0.6328 0.9576 6340TIP3 OH284124 7.546 11.207 11.833 -0.3205 -0.1161 0.1710 6340TIP3 H184125 7.599 11.165 11.900 -0.9964 -0.0972 0.7308 6340TIP3 H284126 7.544 11.143 11.761 -0.8965 -0.8436 0.8065 6341TIP3 OH284127 3.981 11.386 0.481 -0.1277 0.5010 -0.2148 6341TIP3 H184128 3.985 11.296 0.514 0.6447 0.6773 0.2044 6341TIP3 H284129 3.892 11.415 0.503 -1.0667 -0.7697 -2.0535 6342TIP3 OH284130 1.508 3.542 2.467 -0.6835 0.2190 0.3350 6342TIP3 H184131 1.583 3.486 2.489 -2.0546 -1.7175 0.2692 6342TIP3 H284132 1.548 3.623 2.436 1.3794 -0.4404 1.0846 6343TIP3 OH284133 3.826 7.664 13.642 -0.2529 -0.0897 -0.4637 6343TIP3 H184134 3.804 7.708 13.724 -1.5349 -2.8236 0.7936 6343TIP3 H284135 3.918 7.686 13.628 0.0731 0.3076 1.8293 6344TIP3 OH284136 9.942 5.445 3.896 -0.0703 0.1580 -0.1097 6344TIP3 H184137 10.008 5.397 3.846 -0.1435 0.2042 -0.2502 6344TIP3 H284138 9.875 5.380 3.916 -0.6588 0.4224 -1.1555 6345TIP3 OH284139 6.282 11.599 11.221 -0.1257 -0.1230 -0.3421 6345TIP3 H184140 6.226 11.542 11.273 -0.2625 0.5436 0.2553 6345TIP3 H284141 6.351 11.626 11.280 -1.0883 1.8190 -0.0232 6346TIP3 OH284142 4.319 5.099 1.227 0.5160 -0.4903 -0.4880 6346TIP3 H184143 4.285 5.175 1.180 1.3837 -1.2116 -2.3755 6346TIP3 H284144 4.253 5.032 1.214 -0.0063 -0.2356 0.7431 6347TIP3 OH284145 11.385 11.190 0.090 0.2395 0.2964 -0.3972 6347TIP3 H184146 11.448 11.221 0.155 0.2839 -0.4726 -0.0618 6347TIP3 H284147 11.345 11.269 0.056 -0.3534 0.6921 1.1305 6348TIP3 OH284148 4.024 4.971 13.002 0.1020 0.5259 -0.9478 6348TIP3 H184149 4.041 5.026 13.078 1.1246 -0.2322 -0.5911 6348TIP3 H284150 3.947 5.010 12.960 -0.3360 1.0978 0.3329 6349TIP3 OH284151 6.280 2.067 4.331 0.4893 -0.2195 -0.3069 6349TIP3 H184152 6.342 2.004 4.294 -0.5385 -2.6123 1.7401 6349TIP3 H284153 6.330 2.112 4.400 0.9201 0.4532 -1.0456 6350TIP3 OH284154 8.610 5.712 11.243 -0.0925 -0.2851 -0.1891 6350TIP3 H184155 8.682 5.694 11.182 0.3340 0.8117 -0.0434 6350TIP3 H284156 8.651 5.709 11.329 -0.0852 0.8328 -0.1319 6351TIP3 OH284157 1.674 2.580 5.638 0.1335 0.7695 -0.1096 6351TIP3 H184158 1.597 2.588 5.694 -0.3793 1.5562 -0.8891 6351TIP3 H284159 1.746 2.560 5.698 -0.2938 2.0995 0.9074 6352TIP3 OH284160 9.116 12.042 10.739 0.3838 0.0525 0.9017 6352TIP3 H184161 9.129 11.997 10.823 0.6960 0.4430 1.0644 6352TIP3 H284162 9.024 12.028 10.718 -0.2519 1.7949 2.3835 6353TIP3 OH284163 0.838 4.988 1.067 -0.3694 0.4333 0.3716 6353TIP3 H184164 0.766 4.925 1.073 -1.0010 0.9725 -1.0727 6353TIP3 H284165 0.796 5.074 1.076 -0.0621 0.7962 -1.3883 6354TIP3 OH284166 12.232 9.235 9.476 -0.5551 0.1049 -0.5984 6354TIP3 H184167 12.205 9.298 9.409 -0.1752 0.1351 -0.7224 6354TIP3 H284168 12.156 9.177 9.486 -0.4933 -0.1061 -1.2957 6355TIP3 OH284169 12.133 4.701 3.324 -0.2200 0.6195 0.1108 6355TIP3 H184170 12.177 4.619 3.347 -1.7715 -0.2975 -0.0248 6355TIP3 H284171 12.040 4.677 3.319 -0.8135 2.5715 0.9026 6356TIP3 OH284172 10.912 8.812 12.467 0.1371 -0.7999 -0.0077 6356TIP3 H184173 10.984 8.816 12.530 -0.7859 -0.1847 1.0304 6356TIP3 H284174 10.865 8.732 12.489 0.6722 -1.3771 -0.8994 6357TIP3 OH284175 10.317 9.224 1.080 0.1118 0.4946 0.1726 6357TIP3 H184176 10.394 9.169 1.089 -0.1866 0.1087 0.4315 6357TIP3 H284177 10.315 9.276 1.160 0.4422 0.9528 -0.1110 6358TIP3 OH284178 11.480 9.002 3.280 0.1416 -0.1210 0.0779 6358TIP3 H184179 11.396 9.044 3.258 0.1554 -0.3570 -0.4485 6358TIP3 H284180 11.508 8.961 3.198 -0.7895 -2.7740 0.9653 6359TIP3 OH284181 2.442 11.835 1.633 0.1926 -0.0863 0.5596 6359TIP3 H184182 2.513 11.799 1.581 -0.3220 -1.6797 0.9169 6359TIP3 H284183 2.477 11.842 1.721 0.8513 2.0095 0.2072 6360TIP3 OH284184 9.895 5.173 10.556 -0.4860 0.1506 0.7157 6360TIP3 H184185 9.980 5.160 10.598 -0.0071 0.6043 -0.1170 6360TIP3 H284186 9.838 5.107 10.598 0.5793 -1.0338 0.3727 6361TIP3 OH284187 8.864 2.239 12.045 -0.0141 0.4464 0.2322 6361TIP3 H184188 8.849 2.308 11.980 1.8195 0.4095 -0.2974 6361TIP3 H284189 8.954 2.254 12.076 0.3850 -1.5778 0.2300 6362TIP3 OH284190 11.836 11.829 3.029 0.4109 0.0558 0.1767 6362TIP3 H184191 11.814 11.746 3.073 -0.6812 0.3884 0.2842 6362TIP3 H284192 11.920 11.854 3.066 0.7570 -1.0055 0.1501 6363TIP3 OH284193 11.970 8.665 10.575 -0.3719 -0.5917 -0.6532 6363TIP3 H184194 12.016 8.703 10.500 0.1444 0.1877 0.0252 6363TIP3 H284195 12.031 8.601 10.610 -0.2629 -0.3647 -0.4214 6364TIP3 OH284196 6.068 6.339 3.068 -0.0693 -0.1800 -0.3167 6364TIP3 H184197 6.049 6.430 3.043 0.4476 -0.0392 -0.2193 6364TIP3 H284198 5.986 6.292 3.055 0.0328 0.0087 -1.7221 6365TIP3 OH284199 0.294 9.807 10.785 -0.3953 0.3820 -0.0352 6365TIP3 H184200 0.250 9.862 10.720 -2.0104 0.1906 0.8378 6365TIP3 H284201 0.241 9.727 10.789 0.6196 -0.3005 0.3402 6366TIP3 OH284202 1.235 6.190 4.491 -0.5416 -0.0819 0.5033 6366TIP3 H184203 1.225 6.126 4.561 0.0240 0.2058 0.8589 6366TIP3 H284204 1.317 6.167 4.448 1.2727 2.1122 2.5142 6367TIP3 OH284205 2.178 4.465 13.263 0.4979 0.1102 0.3216 6367TIP3 H184206 2.085 4.463 13.239 -0.1169 -0.7821 2.5234 6367TIP3 H284207 2.193 4.554 13.294 0.5333 0.4050 -0.5163 6368TIP3 OH284208 9.356 8.914 2.501 -0.0867 0.5353 0.1456 6368TIP3 H184209 9.285 8.936 2.562 0.3072 2.3433 -0.0118 6368TIP3 H284210 9.319 8.930 2.414 -0.4455 -1.4624 -0.1359 6369TIP3 OH284211 7.164 11.387 13.916 0.0067 0.0236 0.2884 6369TIP3 H184212 7.099 11.318 13.925 0.1769 -0.1228 0.4155 6369TIP3 H284213 7.137 11.454 13.979 -0.9061 0.6715 -0.7751 6370TIP3 OH284214 6.744 11.758 1.552 -0.0367 -0.3162 0.2117 6370TIP3 H184215 6.649 11.769 1.550 0.1582 1.5426 -1.5537 6370TIP3 H284216 6.778 11.845 1.569 1.3844 -0.4802 -1.4936 6371TIP3 OH284217 0.825 11.076 11.832 -0.2773 0.2102 -0.9935 6371TIP3 H184218 0.822 11.133 11.755 -0.5085 -0.1344 -1.2426 6371TIP3 H284219 0.749 11.019 11.822 -0.3666 0.2276 -0.4557 6372TIP3 OH284220 11.662 0.481 5.687 -0.5529 -0.0330 -0.3211 6372TIP3 H184221 11.718 0.458 5.613 -1.1239 -0.1246 -0.7301 6372TIP3 H284222 11.600 0.544 5.651 -1.1481 -0.4573 -0.0479 6373TIP3 OH284223 10.161 11.988 14.075 -0.3943 0.9211 -1.1037 6373TIP3 H184224 10.231 11.924 14.083 -0.6295 0.4285 -2.6413 6373TIP3 H284225 10.115 11.985 14.159 2.2474 2.3011 0.4982 6374TIP3 OH284226 4.308 10.967 1.366 0.0747 0.2943 -0.0482 6374TIP3 H184227 4.285 10.874 1.356 3.0830 -0.6616 0.7676 6374TIP3 H284228 4.346 10.992 1.282 0.3571 0.4101 0.1118 6375TIP3 OH284229 5.550 0.981 11.033 0.4174 -0.0747 0.0547 6375TIP3 H184230 5.566 1.038 11.108 1.9089 0.2607 -0.4893 6375TIP3 H284231 5.571 0.893 11.064 0.0028 -0.0820 0.3248 6376TIP3 OH284232 2.540 11.516 2.405 0.2064 -0.3881 -0.2991 6376TIP3 H184233 2.633 11.494 2.402 0.4576 0.6976 -1.5253 6376TIP3 H284234 2.533 11.585 2.471 0.0790 -1.2025 0.5600 6377TIP3 OH284235 0.614 7.406 0.639 -0.2760 -0.6225 0.3253 6377TIP3 H184236 0.689 7.464 0.644 0.3148 -1.3132 -0.2501 6377TIP3 H284237 0.644 7.333 0.584 -0.4772 -2.2100 2.1881 6378TIP3 OH284238 5.800 9.197 11.959 0.5534 0.4721 -0.1558 6378TIP3 H184239 5.847 9.154 12.030 0.0146 -2.4347 -1.4068 6378TIP3 H284240 5.852 9.178 11.881 -0.2166 1.3612 -0.9112 6379TIP3 OH284241 2.389 9.925 3.042 -0.2822 0.2513 -0.0198 6379TIP3 H184242 2.395 9.983 3.118 -1.6539 -1.0826 1.1694 6379TIP3 H284243 2.407 9.838 3.076 -3.0798 -0.6947 -0.7079 6380TIP3 OH284244 11.328 10.454 13.318 0.2057 0.3417 0.0903 6380TIP3 H184245 11.391 10.470 13.389 0.0158 2.0929 -0.0967 6380TIP3 H284246 11.247 10.494 13.349 -0.0167 0.6781 -0.9082 6381TIP3 OH284247 4.433 9.301 1.178 -0.0149 -0.8353 -0.3424 6381TIP3 H184248 4.381 9.356 1.236 -1.5039 -1.5859 -0.9270 6381TIP3 H284249 4.424 9.342 1.092 1.2651 -0.3659 -0.2740 6382TIP3 OH284250 10.906 10.947 14.060 -0.0715 -0.1274 -0.1546 6382TIP3 H184251 10.943 10.873 14.011 -0.9941 -1.0562 0.5185 6382TIP3 H284252 10.812 10.944 14.041 -0.3564 -0.1379 1.1725 6383TIP3 OH284253 3.918 9.640 8.683 0.1700 0.2178 -0.3130 6383TIP3 H184254 3.969 9.684 8.615 -0.0358 -0.8392 -1.1762 6383TIP3 H284255 3.905 9.551 8.650 -1.1457 0.0869 0.4616 6384TIP3 OH284256 1.401 8.370 0.027 0.3422 0.3294 -0.0351 6384TIP3 H184257 1.443 8.385 14.176 0.6257 0.3221 0.1054 6384TIP3 H284258 1.469 8.385 0.092 0.5124 -1.0360 0.1340 6385TIP3 OH284259 4.075 3.376 4.652 -0.2801 0.0778 0.4683 6385TIP3 H184260 4.082 3.418 4.737 -1.0870 0.3721 0.4013 6385TIP3 H284261 3.992 3.328 4.655 -0.8633 0.9837 -0.5297 6386TIP3 OH284262 5.642 5.367 1.695 -0.8328 -0.1568 -0.2015 6386TIP3 H184263 5.554 5.386 1.665 -1.0566 -1.8033 -0.6705 6386TIP3 H284264 5.653 5.420 1.774 -2.1975 0.1351 -0.1965 6387TIP3 OH284265 8.003 0.538 4.369 0.8640 0.1499 -0.0739 6387TIP3 H184266 8.025 0.555 4.277 1.2917 -0.0636 -0.0139 6387TIP3 H284267 8.080 0.568 4.417 -0.2745 2.5530 0.4382 6388TIP3 OH284268 9.852 5.262 2.672 -0.6944 -0.4923 -0.2281 6388TIP3 H184269 9.885 5.172 2.681 -0.0194 -0.3189 -0.8578 6388TIP3 H284270 9.833 5.289 2.762 -0.3227 -1.0547 0.0287 6389TIP3 OH284271 5.947 8.909 9.890 -0.3508 -0.1321 -0.7349 6389TIP3 H184272 5.986 8.862 9.964 0.1952 3.9955 1.9367 6389TIP3 H284273 5.853 8.905 9.906 -0.3272 -0.4222 -0.6593 6390TIP3 OH284274 2.773 4.765 2.578 0.0853 -0.0391 -0.0730 6390TIP3 H184275 2.778 4.858 2.557 0.4659 0.3773 1.7233 6390TIP3 H284276 2.682 4.742 2.560 0.0013 0.6508 -0.5911 6391TIP3 OH284277 9.297 2.398 1.466 0.3018 -0.0552 -0.2668 6391TIP3 H184278 9.358 2.350 1.523 1.2902 -0.6954 -1.8007 6391TIP3 H284279 9.258 2.331 1.411 0.0669 0.6460 -0.9709 6392TIP3 OH284280 9.643 7.280 13.995 -0.3133 -0.0883 0.5190 6392TIP3 H184281 9.557 7.265 14.034 -1.0605 1.0166 -0.6267 6392TIP3 H284282 9.696 7.317 14.066 -1.5116 1.5105 0.6173 6393TIP3 OH284283 12.137 2.708 9.511 -0.0640 0.2108 0.3228 6393TIP3 H184284 12.161 2.615 9.503 0.0527 0.2614 0.0887 6393TIP3 H284285 12.199 2.742 9.576 -2.3683 -0.6948 3.2451 6394TIP3 OH284286 1.754 2.258 12.549 -0.3442 -0.0087 0.0450 6394TIP3 H184287 1.801 2.287 12.628 -0.6547 2.1524 -0.5151 6394TIP3 H284288 1.820 2.210 12.499 1.0572 2.0138 -0.1988 6395TIP3 OH284289 10.312 4.829 12.301 -0.7143 -0.6513 0.0456 6395TIP3 H184290 10.325 4.908 12.353 -1.9752 0.6449 -1.5019 6395TIP3 H284291 10.227 4.795 12.331 -1.3638 0.0053 -0.9880 6396TIP3 OH284292 11.907 6.143 5.299 -0.1241 0.1579 0.0437 6396TIP3 H184293 11.927 6.066 5.353 2.0098 0.1390 -0.6731 6396TIP3 H284294 11.915 6.217 5.360 0.7547 0.0161 0.1204 6397TIP3 OH284295 7.660 10.106 10.849 -0.2996 0.0873 0.4040 6397TIP3 H184296 7.585 10.159 10.876 -0.5489 -1.5937 3.4162 6397TIP3 H284297 7.721 10.111 10.923 0.6180 -2.0363 -0.1259 6398TIP3 OH284298 3.262 0.835 2.280 0.0897 0.6446 -0.4922 6398TIP3 H184299 3.187 0.895 2.279 0.4428 1.1290 0.4385 6398TIP3 H284300 3.318 0.866 2.209 -0.0144 1.0541 -0.4015 6399TIP3 OH284301 3.870 11.489 4.841 0.3001 0.3467 0.0580 6399TIP3 H184302 3.862 11.463 4.749 -2.1726 -0.0856 0.3311 6399TIP3 H284303 3.870 11.406 4.889 3.9237 0.3873 0.4623 6400TIP3 OH284304 9.283 6.045 13.299 0.1580 -0.4294 0.0067 6400TIP3 H184305 9.377 6.027 13.309 0.1954 -2.2011 -2.4457 6400TIP3 H284306 9.240 5.983 13.358 0.5131 -0.2565 0.4500 6401TIP3 OH284307 0.926 9.052 13.339 0.3879 0.3584 0.5448 6401TIP3 H184308 0.840 9.053 13.380 0.5900 0.7979 0.9621 6401TIP3 H284309 0.979 8.997 13.396 0.9915 1.9279 1.5524 6402TIP3 OH284310 8.468 10.060 4.659 0.3805 0.1968 0.5000 6402TIP3 H184311 8.432 10.057 4.748 -0.2892 -0.2407 0.2208 6402TIP3 H284312 8.517 9.979 4.651 -0.0613 -0.0471 0.2626 6403TIP3 OH284313 2.348 0.341 5.104 -0.6507 -0.3464 0.4753 6403TIP3 H184314 2.333 0.408 5.170 -0.3638 0.5970 -0.3981 6403TIP3 H284315 2.367 0.262 5.155 2.9719 1.0661 1.6215 6404TIP3 OH284316 1.644 6.948 12.022 0.3518 0.4511 -0.4494 6404TIP3 H184317 1.698 7.027 12.023 1.5249 -0.3224 0.9567 6404TIP3 H284318 1.676 6.898 11.946 0.6965 0.6089 -0.4093 6405TIP3 OH284319 12.223 5.682 13.911 -0.0347 0.7034 0.3443 6405TIP3 H184320 0.047 5.640 13.920 0.2472 1.2378 0.1719 6405TIP3 H284321 12.161 5.609 13.910 0.4817 0.2648 -0.3013 6406TIP3 OH284322 7.466 9.860 9.719 -0.2673 -0.7112 0.0695 6406TIP3 H184323 7.447 9.837 9.628 -2.0478 -2.6385 0.8540 6406TIP3 H284324 7.561 9.872 9.722 -0.2868 0.4745 -2.2415 6407TIP3 OH284325 5.534 2.531 9.582 0.1513 -0.9105 0.2701 6407TIP3 H184326 5.564 2.570 9.500 -1.2774 1.4626 0.7949 6407TIP3 H284327 5.537 2.436 9.566 0.0370 -0.5262 -2.4573 6408TIP3 OH284328 10.571 11.858 9.247 -0.2908 -0.4926 0.2686 6408TIP3 H184329 10.648 11.802 9.253 -0.5904 -0.7993 1.6663 6408TIP3 H284330 10.605 11.946 9.235 0.2200 -0.8356 -0.8631 6409TIP3 OH284331 0.456 7.321 2.103 -0.3606 0.3203 -0.5545 6409TIP3 H184332 0.390 7.287 2.043 0.2700 -0.3331 -0.8921 6409TIP3 H284333 0.446 7.416 2.097 -2.3086 0.2349 0.6034 6410TIP3 OH284334 11.909 7.891 11.578 0.1343 0.7800 -0.4144 6410TIP3 H184335 11.921 7.872 11.485 1.2683 1.2405 -0.3763 6410TIP3 H284336 11.982 7.846 11.621 -2.0978 -2.1821 0.6580 6411TIP3 OH284337 5.389 9.521 11.846 -0.5654 0.5880 -0.3976 6411TIP3 H184338 5.438 9.442 11.867 -2.3256 -1.2643 -2.7418 6411TIP3 H284339 5.438 9.561 11.774 -0.8759 0.3875 -0.7210 6412TIP3 OH284340 11.447 5.790 13.598 -0.3505 0.4362 -0.2950 6412TIP3 H184341 11.388 5.733 13.648 -1.3217 1.1963 -0.5418 6412TIP3 H284342 11.495 5.730 13.541 -0.6971 -0.2281 0.0907 6413TIP3 OH284343 6.015 1.130 9.385 0.3548 0.0594 -0.0450 6413TIP3 H184344 6.073 1.180 9.326 -0.8047 -0.0198 -1.2888 6413TIP3 H284345 6.071 1.109 9.460 1.8435 0.2818 -1.0383 6414TIP3 OH284346 3.890 11.051 11.945 -0.0665 0.2807 -0.1952 6414TIP3 H184347 3.847 10.985 11.890 -0.5561 0.0510 0.4583 6414TIP3 H284348 3.893 11.129 11.889 0.4072 -0.2508 -0.9326 6415TIP3 OH284349 1.159 9.016 12.456 0.7967 0.0114 0.2165 6415TIP3 H184350 1.093 8.963 12.412 1.3602 -0.4646 -0.0684 6415TIP3 H284351 1.241 8.970 12.440 0.8343 -1.1448 3.2452 6416TIP3 OH284352 7.044 9.072 10.786 0.1896 -0.7813 0.1544 6416TIP3 H184353 7.058 9.128 10.709 0.5296 -2.2892 -0.9230 6416TIP3 H284354 6.950 9.060 10.791 0.1296 -0.2973 0.2779 6417TIP3 OH284355 10.572 0.733 10.660 0.2561 -0.6154 0.6992 6417TIP3 H184356 10.577 0.660 10.599 0.1236 -1.1568 1.3253 6417TIP3 H284357 10.479 0.740 10.683 0.4988 -1.5126 2.1146 6418TIP3 OH284358 0.034 7.928 13.097 -0.0474 -0.2663 0.2461 6418TIP3 H184359 0.016 8.021 13.114 -1.5466 -0.5889 0.5099 6418TIP3 H284360 0.098 7.904 13.164 1.5815 0.9487 -0.8039 6419TIP3 OH284361 8.864 4.190 1.618 -0.1082 0.2264 -0.5213 6419TIP3 H184362 8.820 4.239 1.548 0.6064 -2.0747 -2.7269 6419TIP3 H284363 8.795 4.173 1.682 -0.9202 1.9668 -0.8757 6420TIP3 OH284364 10.020 1.751 2.040 0.3801 0.2619 -0.1265 6420TIP3 H184365 9.991 1.736 1.950 0.0542 -0.3557 0.0756 6420TIP3 H284366 9.945 1.727 2.094 1.0906 -0.9212 0.3816 6421TIP3 OH284367 6.220 4.367 14.115 -0.0754 -0.0029 -0.1508 6421TIP3 H184368 6.194 4.417 14.038 -0.1125 -1.7997 -1.3650 6421TIP3 H284369 6.176 4.282 14.105 -0.1065 -0.2958 1.8778 6422TIP3 OH284370 10.975 5.929 12.442 -0.1740 0.4746 -0.3740 6422TIP3 H184371 10.911 5.981 12.490 1.3791 1.0561 1.1613 6422TIP3 H284372 11.060 5.958 12.475 0.8208 -2.4574 0.0108 6423TIP3 OH284373 3.861 5.665 12.027 0.0033 0.3477 -0.5065 6423TIP3 H184374 3.802 5.608 11.976 -1.7700 1.8792 -0.2803 6423TIP3 H284375 3.838 5.754 11.998 2.6172 1.0039 -0.7847 6424TIP3 OH284376 6.092 0.783 12.662 0.2160 -0.1591 -0.1124 6424TIP3 H184377 6.082 0.713 12.727 -0.0452 0.3401 0.3978 6424TIP3 H284378 6.044 0.857 12.700 1.5163 0.6822 -0.0528 6425TIP3 OH284379 5.229 8.665 8.738 0.1636 -0.2214 -0.0507 6425TIP3 H184380 5.270 8.597 8.792 0.3359 0.5415 0.7985 6425TIP3 H284381 5.288 8.740 8.745 0.3752 -0.2025 -1.6010 6426TIP3 OH284382 9.362 3.699 1.620 -0.4298 0.0711 -0.4059 6426TIP3 H184383 9.365 3.690 1.715 -1.1907 0.5039 -0.3376 6426TIP3 H284384 9.421 3.773 1.601 -1.8167 1.3105 -0.0731 6427TIP3 OH284385 7.962 1.376 12.965 -0.1546 0.5207 0.1991 6427TIP3 H184386 7.877 1.416 12.949 -0.3055 1.6824 3.3127 6427TIP3 H284387 7.941 1.287 12.995 -0.1834 0.3607 -0.2875 6428TIP3 OH284388 3.364 6.286 0.810 -0.0197 0.2122 0.0732 6428TIP3 H184389 3.313 6.245 0.880 0.1521 -1.1956 -0.5919 6428TIP3 H284390 3.455 6.277 0.838 -0.0346 1.6195 0.6736 6429TIP3 OH284391 5.442 11.437 9.668 0.1846 -0.0402 0.6380 6429TIP3 H184392 5.484 11.520 9.688 1.6185 -0.2202 -1.2845 6429TIP3 H284393 5.450 11.429 9.573 -0.2854 -2.1791 0.7305 6430TIP3 OH284394 5.970 4.727 9.845 0.0489 -0.4518 0.1016 6430TIP3 H184395 5.960 4.793 9.776 -0.4908 0.3211 0.9050 6430TIP3 H284396 6.005 4.650 9.799 -0.6895 -0.0962 -1.1127 6431TIP3 OH284397 11.149 10.082 4.696 -0.0370 -0.7147 0.8853 6431TIP3 H184398 11.240 10.053 4.705 -0.3601 -1.7345 0.9428 6431TIP3 H284399 11.148 10.169 4.736 0.7080 -1.0786 1.7443 6432TIP3 OH284400 9.507 2.830 4.578 0.3233 -0.2714 -0.5593 6432TIP3 H184401 9.464 2.746 4.562 -2.1808 0.8746 -0.1940 6432TIP3 H284402 9.542 2.856 4.493 -0.1103 -1.0070 -0.9712 6433TIP3 OH284403 1.762 4.267 0.205 0.3294 0.1249 0.3922 6433TIP3 H184404 1.711 4.333 0.251 1.5931 0.8411 0.8095 6433TIP3 H284405 1.760 4.295 0.113 0.4377 0.4446 0.4894 6434TIP3 OH284406 11.032 11.240 9.549 0.9212 -0.0321 -0.0244 6434TIP3 H184407 11.076 11.171 9.599 -0.1179 -1.0382 -0.4361 6434TIP3 H284408 11.082 11.245 9.467 -0.0430 -1.6274 -0.7661 6435TIP3 OH284409 3.217 9.716 3.981 -0.3446 -0.0758 -0.2253 6435TIP3 H184410 3.263 9.633 3.996 -1.0560 -0.2789 1.0841 6435TIP3 H284411 3.165 9.727 4.061 -3.1937 -0.2798 -1.9397 6436TIP3 OH284412 4.581 6.152 13.407 -0.1268 0.3814 -0.0201 6436TIP3 H184413 4.616 6.065 13.427 -1.8736 -0.3599 -0.0268 6436TIP3 H284414 4.653 6.197 13.362 0.9557 -0.8855 0.3823 6437TIP3 OH284415 8.688 2.115 0.043 0.1327 -0.5638 -0.5303 6437TIP3 H184416 8.652 2.199 0.014 -1.2385 -1.2206 -0.8296 6437TIP3 H284417 8.675 2.056 14.202 -1.4459 -1.7144 0.5685 6438TIP3 OH284418 9.915 11.384 0.144 0.5452 0.4893 -0.3427 6438TIP3 H184419 9.922 11.464 0.196 0.0511 -0.9234 2.0451 6438TIP3 H284420 9.834 11.396 0.094 -0.3221 0.9110 1.0954 6439TIP3 OH284421 4.562 5.239 9.981 0.4919 0.1511 -0.3991 6439TIP3 H184422 4.494 5.210 10.041 0.7114 -0.5816 -0.4923 6439TIP3 H284423 4.622 5.291 10.035 -1.4575 3.0519 -0.7970 6440TIP3 OH284424 1.104 6.092 2.056 0.0287 0.2898 0.4435 6440TIP3 H184425 1.020 6.135 2.040 0.7099 1.8059 0.7477 6440TIP3 H284426 1.086 6.028 2.125 -0.9097 0.4781 0.3767 6441TIP3 OH284427 7.461 8.599 2.355 0.5113 -0.1271 0.0313 6441TIP3 H184428 7.515 8.606 2.276 1.6483 1.3455 0.8959 6441TIP3 H284429 7.381 8.648 2.333 -0.5106 -2.1973 -1.1997 6442TIP3 OH284430 7.911 4.139 13.018 0.1695 -0.0248 0.3048 6442TIP3 H184431 7.921 4.066 13.078 1.7718 -0.3695 -0.3292 6442TIP3 H284432 7.961 4.210 13.057 0.7693 -0.0838 -0.3305 6443TIP3 OH284433 2.193 10.764 12.646 0.6649 -0.5872 0.5129 6443TIP3 H184434 2.124 10.799 12.702 -1.0154 -1.5829 -0.8081 6443TIP3 H284435 2.148 10.699 12.591 1.7134 1.6343 -3.3533 6444TIP3 OH284436 2.793 11.154 2.930 0.0235 0.7527 0.1255 6444TIP3 H184437 2.796 11.138 3.024 1.3303 -2.5067 -0.3058 6444TIP3 H284438 2.884 11.169 2.905 0.4903 -2.8617 -1.0349 6445TIP3 OH284439 9.874 6.128 13.607 -0.3257 0.2263 0.1864 6445TIP3 H184440 9.847 6.085 13.688 -1.6158 4.1401 2.0547 6445TIP3 H284441 9.967 6.106 13.598 -0.6404 -1.9215 1.5523 6446TIP3 OH284442 11.925 10.602 12.362 0.3266 0.4232 0.5187 6446TIP3 H184443 11.914 10.695 12.380 1.7620 1.0511 -1.5039 6446TIP3 H284444 11.929 10.596 12.266 2.4563 -1.3974 0.6283 6447TIP3 OH284445 0.213 8.243 10.849 0.0287 -0.3974 -0.0485 6447TIP3 H184446 0.256 8.249 10.763 -1.8297 0.6723 -0.9796 6447TIP3 H284447 0.187 8.151 10.856 1.3971 -0.7950 0.0111 6448TIP3 OH284448 5.649 1.559 9.775 -0.0656 0.2687 0.2493 6448TIP3 H184449 5.615 1.547 9.686 -1.3482 -0.7204 0.8478 6448TIP3 H284450 5.712 1.488 9.786 0.8874 1.0168 -0.2152 6449TIP3 OH284451 2.309 4.553 2.489 0.3920 0.2415 -0.5373 6449TIP3 H184452 2.220 4.581 2.510 0.9132 0.7467 1.2036 6449TIP3 H284453 2.302 4.459 2.472 -0.8475 0.7149 -3.0305 6450TIP3 OH284454 10.596 4.012 9.648 0.3232 0.0713 0.5118 6450TIP3 H184455 10.690 4.001 9.632 0.0732 -0.8451 -0.4337 6450TIP3 H284456 10.591 4.052 9.735 1.5153 -2.8297 2.0326 6451TIP3 OH284457 5.592 1.394 4.050 0.0165 -0.2646 -0.2692 6451TIP3 H184458 5.507 1.438 4.055 -0.1967 -0.7449 0.4818 6451TIP3 H284459 5.651 1.460 4.014 -0.9958 -0.4177 -2.3477 6452TIP3 OH284460 2.184 9.098 4.050 -0.5203 -0.2123 -0.0291 6452TIP3 H184461 2.270 9.066 4.077 -1.5559 -2.4540 0.9136 6452TIP3 H284462 2.154 9.032 3.987 -1.1463 1.0879 -1.1338 6453TIP3 OH284463 11.080 4.042 12.186 -0.5257 -0.1771 0.3909 6453TIP3 H184464 11.065 3.949 12.172 0.2361 -0.3911 0.9665 6453TIP3 H284465 11.026 4.064 12.262 0.6818 -0.5611 1.3807 6454TIP3 OH284466 11.715 1.308 5.444 -0.5426 0.2718 -0.2191 6454TIP3 H184467 11.786 1.339 5.500 0.3467 -1.9446 0.0080 6454TIP3 H284468 11.743 1.220 5.418 -2.4981 -0.0438 -1.4263 6455TIP3 OH284469 7.547 10.600 10.083 -0.1612 -0.0793 0.1283 6455TIP3 H184470 7.565 10.638 10.169 -2.8856 -3.0951 2.2863 6455TIP3 H284471 7.613 10.532 10.073 -1.2144 -1.2889 1.0453 6456TIP3 OH284472 11.397 11.085 12.238 0.0259 0.0461 -0.3015 6456TIP3 H184473 11.475 11.134 12.265 0.6501 -0.0670 -1.8008 6456TIP3 H284474 11.420 11.050 12.151 -0.5526 -2.5223 0.4985 6457TIP3 OH284475 3.736 10.592 11.405 -0.7263 -0.4722 -0.0573 6457TIP3 H184476 3.745 10.576 11.498 -0.1953 -0.9906 -0.1933 6457TIP3 H284477 3.767 10.682 11.393 -0.0889 -0.6575 0.1606 6458TIP3 OH284478 1.017 9.640 3.468 -0.2551 0.1494 -0.3953 6458TIP3 H184479 1.026 9.580 3.394 0.7834 -2.3831 1.5803 6458TIP3 H284480 0.997 9.725 3.429 1.9337 -0.6400 -3.6527 6459TIP3 OH284481 4.650 8.232 1.203 0.3464 0.4286 -0.5460 6459TIP3 H184482 4.572 8.228 1.148 -0.5851 1.9720 0.5823 6459TIP3 H284483 4.621 8.196 1.287 0.4123 2.2978 0.3091 6460TIP3 OH284484 2.843 2.292 11.886 0.2863 0.5861 -0.2138 6460TIP3 H184485 2.764 2.301 11.939 -0.3494 -0.1981 -1.0077 6460TIP3 H284486 2.817 2.236 11.813 1.1987 1.4813 -1.2521 6461TIP3 OH284487 5.537 0.513 11.409 0.7099 0.0983 -0.3774 6461TIP3 H184488 5.470 0.532 11.343 -1.6806 -0.8555 1.6209 6461TIP3 H284489 5.491 0.521 11.492 2.6415 -2.2383 1.0448 6462TIP3 OH284490 0.066 7.251 2.509 0.2219 -0.1061 -0.2721 6462TIP3 H184491 0.089 7.175 2.456 -0.8394 0.3099 -1.3602 6462TIP3 H284492 12.237 7.272 2.484 1.0482 2.5889 -1.3340 6463TIP3 OH284493 8.231 5.667 13.873 0.1550 -0.1503 -0.1071 6463TIP3 H184494 8.320 5.703 13.877 0.3878 -0.7669 0.3466 6463TIP3 H284495 8.244 5.575 13.849 -0.3516 -0.2697 0.0785 6464TIP3 OH284496 10.071 1.751 3.979 -0.6439 -0.7640 -0.4066 6464TIP3 H184497 10.108 1.745 3.891 -3.4467 -2.5405 -1.6079 6464TIP3 H284498 10.048 1.844 3.988 -0.4215 -0.5703 -1.5911 6465TIP3 OH284499 8.460 11.701 1.841 0.4530 0.6335 -0.0989 6465TIP3 H184500 8.437 11.725 1.751 1.8081 1.1522 -0.3189 6465TIP3 H284501 8.411 11.620 1.856 -0.9792 1.3229 -0.7569 6466TIP3 OH284502 6.509 2.918 13.075 0.1582 -0.3469 -0.3438 6466TIP3 H184503 6.480 2.903 12.985 3.7506 -0.9179 -1.5737 6466TIP3 H284504 6.531 3.011 13.078 0.9450 -0.5228 -0.3983 6467TIP3 OH284505 1.183 11.225 12.010 0.4748 -0.0309 0.6833 6467TIP3 H184506 1.172 11.237 11.916 0.1261 1.5269 0.8873 6467TIP3 H284507 1.253 11.286 12.034 -1.2278 1.6006 1.8036 6468TIP3 OH284508 10.890 3.140 4.914 0.0773 0.1761 -0.2944 6468TIP3 H184509 10.840 3.218 4.890 0.5940 0.1449 -1.5505 6468TIP3 H284510 10.903 3.148 5.009 -2.7148 -0.0883 0.1859 6469TIP3 OH284511 0.120 10.275 11.598 -0.4151 0.7145 -0.8815 6469TIP3 H184512 0.126 10.258 11.692 -0.4283 0.2658 -0.9610 6469TIP3 H284513 0.147 10.193 11.557 -1.0419 0.6943 -1.2674 6470TIP3 OH284514 2.439 11.955 2.661 0.3568 0.6105 -0.0993 6470TIP3 H184515 2.423 12.033 2.607 2.8645 0.9746 -0.4519 6470TIP3 H284516 2.463 11.990 2.747 -0.2491 0.1385 0.2684 6471TIP3 OH284517 8.415 10.903 5.620 0.1132 0.4023 0.2812 6471TIP3 H184518 8.495 10.953 5.600 -0.3197 1.2975 0.7220 6471TIP3 H284519 8.398 10.852 5.541 0.9797 0.3946 0.0899 6472TIP3 OH284520 1.452 12.039 2.038 0.1969 -0.4870 0.2955 6472TIP3 H184521 1.536 11.995 2.022 -1.2203 -3.5921 0.6172 6472TIP3 H284522 1.394 12.004 1.971 -1.2068 0.5386 0.9349 6473TIP3 OH284523 7.018 10.571 0.595 0.5544 -0.4786 -0.1586 6473TIP3 H184524 7.005 10.666 0.599 0.4204 -0.5084 0.1194 6473TIP3 H284525 7.113 10.560 0.594 0.6825 -0.4380 2.7334 6474TIP3 OH284526 10.631 0.889 14.029 0.0932 -0.1090 -0.1042 6474TIP3 H184527 10.548 0.937 14.019 -0.6366 -0.8929 1.6131 6474TIP3 H284528 10.671 0.928 14.107 1.1206 -0.0648 -0.6456 6475TIP3 OH284529 9.691 1.438 4.758 0.3184 0.9841 0.4250 6475TIP3 H184530 9.693 1.401 4.846 -1.5806 -0.3586 -0.0491 6475TIP3 H284531 9.762 1.393 4.712 0.2441 0.4534 0.8174 6476TIP3 OH284532 4.331 2.226 1.292 0.3851 -0.2983 0.4632 6476TIP3 H184533 4.390 2.294 1.259 -1.3549 1.1120 0.1087 6476TIP3 H284534 4.358 2.147 1.246 0.9544 0.6588 -0.9304 6477TIP3 OH284535 4.384 1.117 10.655 0.2860 -0.6629 0.0497 6477TIP3 H184536 4.373 1.179 10.582 0.3256 0.2201 0.7786 6477TIP3 H284537 4.457 1.061 10.627 1.7747 1.0370 0.2884 6478TIP3 OH284538 6.040 11.673 13.223 -0.1958 -0.7010 0.5678 6478TIP3 H184539 5.953 11.641 13.247 -0.8260 0.9965 0.6886 6478TIP3 H284540 6.053 11.750 13.278 1.7974 -1.4347 1.2194 6479TIP3 OH284541 4.166 2.841 0.054 0.1818 -0.2030 -0.1101 6479TIP3 H184542 4.117 2.767 0.019 0.0441 0.6654 -1.8255 6479TIP3 H284543 4.177 2.820 0.147 -1.8008 -1.3082 -0.0684 6480TIP3 OH284544 11.937 4.902 10.244 -0.1699 0.0230 -0.3088 6480TIP3 H184545 12.001 4.973 10.240 -0.9417 0.7116 -0.7810 6480TIP3 H284546 11.866 4.937 10.297 -0.0031 -0.8786 0.5451 6481TIP3 OH284547 0.086 0.216 12.921 0.4812 0.3511 0.5347 6481TIP3 H184548 0.062 0.132 12.882 0.6759 0.3302 0.4554 6481TIP3 H284549 0.180 0.223 12.905 0.3309 0.9397 -0.1243 6482TIP3 OH284550 2.581 9.184 11.606 -0.2148 -0.2564 -0.3544 6482TIP3 H184551 2.510 9.236 11.643 -1.2571 -1.4863 -0.5229 6482TIP3 H284552 2.637 9.247 11.561 0.6655 1.1766 2.5800 6483TIP3 OH284553 11.411 11.165 13.895 -0.3198 0.1603 -0.0742 6483TIP3 H184554 11.349 11.217 13.945 -0.4081 0.8407 -0.8688 6483TIP3 H284555 11.487 11.156 13.952 -0.1647 1.4673 -0.0524 6484TIP3 OH284556 0.833 10.177 10.398 0.5406 -0.2899 -0.8398 6484TIP3 H184557 0.833 10.116 10.471 -2.0104 -0.5188 -0.9322 6484TIP3 H284558 0.858 10.261 10.437 0.1493 -0.6057 0.1268 6485TIP3 OH284559 0.830 9.021 1.346 0.4562 -0.0028 -0.2820 6485TIP3 H184560 0.889 9.083 1.389 1.3601 -0.9809 -0.0729 6485TIP3 H284561 0.884 8.944 1.329 -0.4783 -0.5019 -1.1202 6486TIP3 OH284562 3.303 10.758 9.296 0.3447 0.5957 -0.4391 6486TIP3 H184563 3.335 10.816 9.365 -0.5278 1.0827 -0.4295 6486TIP3 H284564 3.284 10.816 9.222 1.8291 0.0153 -1.3269 6487TIP3 OH284565 3.442 1.207 10.989 -0.1398 0.5417 -0.2391 6487TIP3 H184566 3.525 1.181 10.950 0.4009 -2.0752 2.3134 6487TIP3 H284567 3.460 1.293 11.029 0.8946 0.6659 -0.9275 6488TIP3 OH284568 4.828 8.848 11.352 0.4128 -0.2492 0.2125 6488TIP3 H184569 4.775 8.873 11.277 -0.0023 0.7620 0.8233 6488TIP3 H284570 4.771 8.794 11.406 -0.5244 1.9256 1.5390 6489TIP3 OH284571 12.204 7.847 1.030 -1.5466 0.0461 -0.4632 6489TIP3 H184572 0.003 7.916 1.000 -0.3483 -0.6814 0.1821 6489TIP3 H284573 12.162 7.815 0.950 -0.3508 -0.0864 -1.0545 6490TIP3 OH284574 4.551 5.283 4.233 0.6496 -0.7204 -0.0379 6490TIP3 H184575 4.497 5.323 4.302 0.5843 0.0712 -0.5359 6490TIP3 H284576 4.627 5.340 4.227 0.4665 -0.5569 -0.9013 6491TIP3 OH284577 6.858 11.061 10.002 0.1094 0.3024 -0.5275 6491TIP3 H184578 6.902 10.992 10.051 0.6571 0.0873 -1.3068 6491TIP3 H284579 6.925 11.128 9.990 -0.4067 0.9737 0.1912 6492TIP3 OH284580 2.834 1.578 13.566 -0.0370 -0.4225 0.5147 6492TIP3 H184581 2.825 1.482 13.566 2.3198 -0.7346 2.2542 6492TIP3 H284582 2.760 1.609 13.619 -1.4309 -1.1298 -0.9282 6493TIP3 OH284583 7.675 5.335 14.225 -0.3696 -0.3002 -0.1485 6493TIP3 H184584 7.756 5.346 0.041 -0.6871 -0.5128 0.4233 6493TIP3 H284585 7.606 5.371 0.048 -0.3862 2.4133 -1.7076 6494TIP3 OH284586 9.624 5.487 0.095 -0.1125 0.3942 0.0184 6494TIP3 H184587 9.541 5.453 0.061 0.6756 -0.7359 -0.8522 6494TIP3 H284588 9.659 5.539 0.023 0.3481 0.1345 0.0542 6495TIP3 OH284589 6.091 2.825 10.218 -0.0072 0.1535 -0.4251 6495TIP3 H184590 6.092 2.828 10.314 -0.9626 -3.5452 -0.1445 6495TIP3 H284591 6.162 2.764 10.195 -0.9211 -0.4084 -1.9066 6496TIP3 OH284592 6.575 9.386 0.594 -0.3468 0.1820 0.2655 6496TIP3 H184593 6.538 9.300 0.573 1.0308 -1.0058 2.3501 6496TIP3 H284594 6.539 9.444 0.528 -2.0009 -1.8293 -0.7171 6497TIP3 OH284595 5.778 1.880 12.078 -0.0705 0.5357 0.1150 6497TIP3 H184596 5.865 1.857 12.108 0.1415 0.8435 -0.2587 6497TIP3 H284597 5.723 1.874 12.157 -0.1040 -1.5551 -0.0156 6498TIP3 OH284598 7.914 3.066 0.924 -0.0025 0.0407 0.4978 6498TIP3 H184599 7.885 2.987 0.878 -0.0219 0.0877 0.4285 6498TIP3 H284600 7.984 3.102 0.869 -0.1052 0.1605 0.4445 6499TIP3 OH284601 5.006 4.139 9.579 0.2482 0.2700 0.5802 6499TIP3 H184602 5.095 4.123 9.548 0.2882 0.7138 0.4556 6499TIP3 H284603 4.951 4.131 9.501 0.2709 0.7343 0.5128 6500TIP3 OH284604 11.285 1.540 10.971 0.5064 0.3106 0.1770 6500TIP3 H184605 11.333 1.606 11.020 2.0903 -1.1444 0.6883 6500TIP3 H284606 11.193 1.559 10.988 0.9463 0.1356 3.4461 6501TIP3 OH284607 9.444 10.822 4.055 -0.2470 -0.5773 -0.2940 6501TIP3 H184608 9.459 10.882 3.983 -0.1919 -1.6874 -1.2405 6501TIP3 H284609 9.368 10.769 4.027 0.9927 -2.3575 -0.4824 6502TIP3 OH284610 4.658 10.520 0.811 -0.5548 -0.3200 0.3714 6502TIP3 H184611 4.720 10.481 0.750 -2.0659 -1.6256 -0.3951 6502TIP3 H284612 4.624 10.597 0.765 -0.4654 -0.3459 0.2623 6503TIP3 OH284613 0.427 4.277 11.110 -0.0408 -0.1279 0.4502 6503TIP3 H184614 0.475 4.254 11.030 -3.3455 -1.7790 -1.2308 6503TIP3 H284615 0.419 4.372 11.107 0.0734 -0.1443 -1.0984 6504TIP3 OH284616 7.883 4.841 10.130 -0.8368 -0.5735 0.3284 6504TIP3 H184617 7.958 4.882 10.175 -0.8338 -1.2874 1.0002 6504TIP3 H284618 7.820 4.826 10.200 -2.2038 1.2490 -0.4387 6505TIP3 OH284619 3.383 11.449 12.501 0.3324 -0.2583 -0.3063 6505TIP3 H184620 3.433 11.373 12.470 2.1045 1.0804 -0.9262 6505TIP3 H284621 3.317 11.412 12.559 1.8858 -2.1930 0.3616 6506TIP3 OH284622 4.292 11.491 4.560 0.3824 -0.1934 0.0662 6506TIP3 H184623 4.344 11.545 4.500 0.8596 -0.9625 -0.2256 6506TIP3 H284624 4.203 11.526 4.553 0.6515 0.4370 -0.2512 6507TIP3 OH284625 0.129 0.115 4.858 0.1177 -0.0838 -0.6719 6507TIP3 H184626 0.084 0.124 4.774 0.0617 -1.0744 -0.7540 6507TIP3 H284627 0.209 0.067 4.837 0.1748 -0.2030 -0.1812 6508TIP3 OH284628 4.531 4.751 9.758 0.0203 0.0271 -0.7950 6508TIP3 H184629 4.559 4.791 9.840 0.4634 0.0149 -0.9389 6508TIP3 H284630 4.590 4.676 9.746 0.2608 0.2979 -1.3578 6509TIP3 OH284631 11.591 8.128 13.194 -0.5019 -0.1476 -0.2428 6509TIP3 H184632 11.510 8.120 13.244 -1.1055 2.0961 -0.7251 6509TIP3 H284633 11.614 8.038 13.171 -1.2883 -1.0951 2.2890 6510TIP3 OH284634 2.117 1.249 10.063 0.1738 -0.1699 0.1165 6510TIP3 H184635 2.084 1.242 10.152 -1.8555 0.3879 -0.5283 6510TIP3 H284636 2.050 1.207 10.009 0.4187 1.1460 -1.3005 6511TIP3 OH284637 10.015 6.892 4.586 0.1416 -0.1937 0.4422 6511TIP3 H184638 10.082 6.849 4.639 -0.6139 0.4198 1.9338 6511TIP3 H284639 10.034 6.863 4.496 1.0948 -1.7273 1.0920 6512TIP3 OH284640 9.657 1.030 10.937 -1.0696 -0.6489 -0.4915 6512TIP3 H184641 9.588 1.066 10.881 -0.6356 2.1166 0.5700 6512TIP3 H284642 9.611 0.973 10.999 -2.2205 0.1035 -0.6282 6513TIP3 OH284643 11.717 0.052 2.886 -0.1981 0.3273 -0.0755 6513TIP3 H184644 11.649 0.070 2.951 -0.8232 1.0595 -0.9042 6513TIP3 H284645 11.686 12.237 2.839 0.9204 -1.0746 1.3449 6514TIP3 OH284646 4.334 0.857 5.006 -0.5507 0.3020 0.2900 6514TIP3 H184647 4.365 0.903 5.084 0.6395 -0.5028 0.3145 6514TIP3 H284648 4.256 0.906 4.979 0.9899 2.7451 -0.0595 6515TIP3 OH284649 1.763 11.681 3.494 -0.1026 0.3279 -0.0753 6515TIP3 H184650 1.706 11.667 3.569 0.1968 0.6707 0.2197 6515TIP3 H284651 1.828 11.610 3.499 -0.8862 -0.4701 -0.7942 6516TIP3 OH284652 9.547 10.401 10.574 0.7034 0.0966 -0.4365 6516TIP3 H184653 9.493 10.324 10.594 1.6026 0.0098 2.0379 6516TIP3 H284654 9.484 10.471 10.556 -0.3650 0.0906 2.7050 6517TIP3 OH284655 5.994 7.474 5.053 0.4704 -0.6174 -0.3340 6517TIP3 H184656 5.928 7.406 5.062 0.1750 -0.2179 0.6032 6517TIP3 H284657 6.016 7.474 4.959 -1.9235 0.2075 -0.9867 6518TIP3 OH284658 8.373 7.915 11.986 -0.3228 -0.6912 -0.1756 6518TIP3 H184659 8.283 7.947 11.994 -0.0802 0.3381 -1.3920 6518TIP3 H284660 8.405 7.911 12.077 -2.1250 -2.7824 0.4704 6519TIP3 OH284661 9.282 1.360 13.113 -0.2805 -0.3906 0.0899 6519TIP3 H184662 9.201 1.390 13.154 -0.6520 -1.1346 -0.0743 6519TIP3 H284663 9.306 1.281 13.162 0.3833 -0.1368 0.1806 6520TIP3 OH284664 5.762 10.603 14.211 0.0395 0.4727 0.2334 6520TIP3 H184665 5.807 10.541 14.153 -0.2038 0.0943 0.4428 6520TIP3 H284666 5.813 10.602 0.058 -0.3448 0.0257 0.4790 6521TIP3 OH284667 7.612 2.986 3.108 -0.5490 -0.2385 0.3194 6521TIP3 H184668 7.626 2.905 3.059 -2.4638 0.8363 -2.2826 6521TIP3 H284669 7.516 2.995 3.112 -0.3970 1.5590 1.0487 6522TIP3 OH284670 10.234 10.470 11.709 0.1292 0.1498 -0.5887 6522TIP3 H184671 10.285 10.423 11.643 0.3917 -0.4948 0.0473 6522TIP3 H284672 10.290 10.543 11.735 0.6887 -0.4715 -0.0006 6523TIP3 OH284673 2.765 5.789 13.851 -0.2898 0.0173 0.0361 6523TIP3 H184674 2.790 5.807 13.760 -1.5115 -1.6121 -0.6666 6523TIP3 H284675 2.778 5.695 13.861 -0.5277 0.1217 1.4623 6524TIP3 OH284676 4.615 7.636 3.039 -0.0572 -0.2244 0.7734 6524TIP3 H184677 4.708 7.659 3.039 0.1382 -0.7915 -1.6610 6524TIP3 H284678 4.614 7.540 3.036 -0.6966 -0.2007 -0.1590 6525TIP3 OH284679 9.962 2.015 11.024 -0.7104 0.3695 0.2576 6525TIP3 H184680 10.037 2.005 10.966 -0.1261 1.7608 0.7152 6525TIP3 H284681 9.893 2.053 10.969 -0.5561 0.5520 0.1896 6526TIP3 OH284682 11.499 0.453 12.343 0.4626 -0.0595 0.3903 6526TIP3 H184683 11.546 0.396 12.281 1.3444 2.3984 -1.3356 6526TIP3 H284684 11.413 0.467 12.302 0.7198 0.8558 0.1498 6527TIP3 OH284685 3.970 0.810 8.907 0.2980 -0.0970 0.0734 6527TIP3 H184686 4.023 0.760 8.968 -0.4836 2.5385 3.2000 6527TIP3 H284687 3.880 0.780 8.922 0.1038 0.5239 0.1949 6528TIP3 OH284688 7.722 2.341 0.355 -0.1467 0.0435 0.3158 6528TIP3 H184689 7.685 2.290 0.283 -1.2882 0.0131 0.8824 6528TIP3 H284690 7.648 2.394 0.386 1.0228 2.0884 -0.2761 6529TIP3 OH284691 7.687 2.117 1.679 -0.4334 -0.2608 -0.0385 6529TIP3 H184692 7.659 2.044 1.734 -1.1423 -0.2003 -0.3114 6529TIP3 H284693 7.782 2.110 1.676 -0.4782 -1.0117 0.1637 6530TIP3 OH284694 7.397 3.738 4.231 0.0964 0.1122 0.4588 6530TIP3 H184695 7.470 3.694 4.188 -0.5020 -0.6160 0.1544 6530TIP3 H284696 7.332 3.751 4.162 0.0558 1.0244 0.6602 6531TIP3 OH284697 2.053 11.726 0.718 -0.1840 0.2355 -0.0017 6531TIP3 H184698 1.986 11.658 0.709 0.5817 -0.4875 -0.3136 6531TIP3 H284699 2.089 11.714 0.805 -1.6662 1.7725 0.8842 6532TIP3 OH284700 3.952 2.037 4.887 -0.0208 -0.0306 0.5412 6532TIP3 H184701 3.902 1.999 4.814 1.4965 0.3829 -0.7724 6532TIP3 H284702 3.939 1.975 4.959 0.4927 -1.8762 -0.8528 6533TIP3 OH284703 6.238 10.421 12.903 0.3063 -0.1193 -0.0639 6533TIP3 H184704 6.199 10.497 12.860 -1.8972 0.0035 1.9441 6533TIP3 H284705 6.208 10.346 12.852 -1.3434 0.0922 0.5528 6534TIP3 OH284706 2.276 0.703 11.750 0.0485 0.3882 0.2812 6534TIP3 H184707 2.307 0.622 11.790 2.7774 1.6218 0.8368 6534TIP3 H284708 2.274 0.766 11.822 -2.2039 0.8543 -0.1111 6535TIP3 OH284709 1.027 7.866 3.582 -0.3960 -0.2713 -0.3453 6535TIP3 H184710 1.026 7.860 3.678 -0.5300 -0.1429 -0.3394 6535TIP3 H284711 1.120 7.874 3.560 -0.4755 2.4293 -0.0560 6536TIP3 OH284712 9.584 2.359 1.180 0.4651 0.3747 -0.1964 6536TIP3 H184713 9.498 2.324 1.155 1.0815 -0.0994 -1.7742 6536TIP3 H284714 9.565 2.442 1.223 -0.8328 -0.2319 0.4628 6537TIP3 OH284715 8.200 6.950 13.715 -0.5551 0.5638 0.1805 6537TIP3 H184716 8.222 6.879 13.655 0.2713 -1.2852 2.5013 6537TIP3 H284717 8.269 6.948 13.781 -2.1456 1.5475 1.9758 6538TIP3 OH284718 6.598 4.918 13.139 0.7082 0.1373 -0.3863 6538TIP3 H184719 6.667 4.949 13.198 0.2023 -0.5995 0.6004 6538TIP3 H284720 6.516 4.944 13.181 0.3448 -0.3112 -0.8067 6539TIP3 OH284721 7.987 12.207 9.757 -0.5596 0.5846 -0.2471 6539TIP3 H184722 7.927 12.253 9.699 1.2505 -0.3478 -3.0815 6539TIP3 H284723 8.067 12.258 9.754 0.8226 -1.4794 -1.8267 6540TIP3 OH284724 9.962 5.770 0.184 -0.0069 -0.3630 0.2111 6540TIP3 H184725 10.038 5.792 0.237 1.2509 -2.1717 -0.7491 6540TIP3 H284726 9.898 5.736 0.247 -1.0564 3.2522 1.3677 6541TIP3 OH284727 7.654 2.002 0.248 -0.1408 0.3585 -0.0592 6541TIP3 H184728 7.674 1.956 0.166 0.2275 0.4557 -0.0259 6541TIP3 H284729 7.670 2.094 0.229 1.6234 0.2310 0.5965 6542TIP3 OH284730 9.364 5.278 11.823 0.1947 0.0449 0.1066 6542TIP3 H184731 9.335 5.293 11.733 -0.2417 -2.3530 -0.2093 6542TIP3 H284732 9.455 5.308 11.824 -0.2340 1.5173 -0.6761 6543TIP3 OH284733 0.750 5.587 10.981 0.3054 0.3103 0.6048 6543TIP3 H184734 0.785 5.676 10.969 -2.0365 1.2332 0.1611 6543TIP3 H284735 0.713 5.564 10.896 0.4411 -0.9086 0.8586 6544TIP3 OH284736 0.397 3.803 3.807 -0.5032 0.0537 -0.0265 6544TIP3 H184737 0.399 3.712 3.836 -0.9183 0.3209 0.9153 6544TIP3 H284738 0.314 3.836 3.841 0.4511 1.2705 1.2391 6545TIP3 OH284739 5.841 4.538 10.946 -0.3736 0.6293 -0.6835 6545TIP3 H184740 5.833 4.450 10.983 0.9278 0.3843 -0.9240 6545TIP3 H284741 5.751 4.566 10.932 -0.8639 -0.0086 0.9242 6546TIP3 OH284742 10.210 3.352 10.821 -0.1522 0.1249 0.4963 6546TIP3 H184743 10.131 3.315 10.861 -0.4824 0.3775 0.0890 6546TIP3 H284744 10.203 3.446 10.837 -0.7240 0.3378 -0.8693 6547TIP3 OH284745 3.861 7.627 12.088 0.8024 -0.0291 -0.3500 6547TIP3 H184746 3.777 7.587 12.110 1.5011 -0.4874 1.7269 6547TIP3 H284747 3.876 7.603 11.997 -0.9606 -0.5790 -0.5309 6548TIP3 OH284748 8.887 0.276 11.374 -0.2044 -0.1716 0.0626 6548TIP3 H184749 8.841 0.353 11.408 -0.0674 -0.1921 0.2950 6548TIP3 H284750 8.827 0.238 11.310 0.2093 0.8277 -0.9654 6549TIP3 OH284751 9.020 8.947 10.943 0.0073 -0.1798 -0.8567 6549TIP3 H184752 8.943 8.986 10.902 0.3296 -0.5527 -1.8483 6549TIP3 H284753 9.084 8.942 10.873 1.2601 0.9419 0.1679 6550TIP3 OH284754 0.417 5.383 5.418 0.2742 -0.4700 -0.4230 6550TIP3 H184755 0.328 5.408 5.393 -0.1051 0.3277 1.5799 6550TIP3 H284756 0.414 5.288 5.427 -0.9535 -0.3000 1.5343 6551TIP3 OH284757 12.056 4.903 0.470 0.0227 -0.1757 0.3668 6551TIP3 H184758 11.978 4.956 0.455 1.1644 1.8589 1.1060 6551TIP3 H284759 12.082 4.873 0.383 -1.0780 -0.1781 0.0208 6552TIP3 OH284760 10.961 10.052 1.601 0.0970 -0.4837 -0.3140 6552TIP3 H184761 10.997 10.020 1.519 -2.5628 1.2575 -2.3300 6552TIP3 H284762 11.026 10.115 1.633 1.8972 -2.3124 -0.1358 6553TIP3 OH284763 7.531 12.089 3.830 -0.0391 -0.2673 -0.0316 6553TIP3 H184764 7.484 12.131 3.902 1.2062 -0.5836 0.9928 6553TIP3 H284765 7.590 12.157 3.798 -1.4077 0.2549 -1.5765 6554TIP3 OH284766 8.623 10.203 14.169 -0.0391 -0.9389 0.1061 6554TIP3 H184767 8.548 10.259 14.148 0.8375 -0.2404 -1.3436 6554TIP3 H284768 8.598 10.116 14.139 -0.4177 -0.7918 -0.0061 6555TIP3 OH284769 11.736 3.100 4.102 0.2276 0.3198 -0.1599 6555TIP3 H184770 11.744 3.195 4.116 0.2168 0.2380 0.4153 6555TIP3 H284771 11.826 3.071 4.084 0.3085 0.3549 0.1945 6556TIP3 OH284772 11.352 3.581 11.676 -0.3368 0.2094 0.3664 6556TIP3 H184773 11.286 3.619 11.618 -0.6111 2.1695 1.8584 6556TIP3 H284774 11.425 3.642 11.671 1.6652 -2.1146 -1.5527 6557TIP3 OH284775 5.305 5.572 4.253 0.7567 -0.5822 0.3090 6557TIP3 H184776 5.340 5.633 4.188 0.2833 -0.6224 0.0113 6557TIP3 H284777 5.323 5.613 4.338 2.9888 -1.3496 0.2759 6558TIP3 OH284778 7.091 3.659 12.163 0.5176 0.4010 0.1348 6558TIP3 H184779 7.182 3.677 12.139 0.4314 0.4196 -0.1791 6558TIP3 H284780 7.047 3.744 12.158 0.2128 0.1979 -0.9074 6559TIP3 OH284781 6.682 3.781 13.014 0.6222 -0.1635 0.0143 6559TIP3 H184782 6.641 3.697 12.998 -1.3790 0.0522 3.1128 6559TIP3 H284783 6.746 3.764 13.084 -0.3589 0.9488 1.2303 6560TIP3 OH284784 11.430 4.919 13.041 0.1464 -0.1697 -0.4062 6560TIP3 H184785 11.408 4.994 12.986 1.7430 0.0047 -0.8606 6560TIP3 H284786 11.521 4.899 13.019 0.0330 -1.6773 0.3658 6561TIP3 OH284787 3.176 4.407 1.614 0.7507 0.2012 -0.3408 6561TIP3 H184788 3.195 4.444 1.528 -0.4968 -0.0459 -0.7361 6561TIP3 H284789 3.160 4.484 1.669 -1.4641 0.3342 -1.0739 6562TIP3 OH284790 8.370 0.086 4.602 0.0729 0.0051 0.7387 6562TIP3 H184791 8.452 0.044 4.630 0.8820 0.1158 -1.2286 6562TIP3 H284792 8.385 0.179 4.615 1.0628 0.1958 -1.3142 6563TIP3 OH284793 10.326 8.925 12.460 -0.0112 0.2235 0.5683 6563TIP3 H184794 10.241 8.921 12.502 -0.0149 1.5750 0.7266 6563TIP3 H284795 10.383 8.968 12.524 0.0789 1.9463 -0.6065 6564TIP3 OH284796 11.916 11.000 5.240 -0.4613 0.6485 -0.5049 6564TIP3 H184797 11.910 10.907 5.219 1.4203 0.3360 0.1394 6564TIP3 H284798 12.010 11.016 5.251 -0.7964 2.4798 0.0336 6565TIP3 OH284799 8.600 11.111 13.117 -0.2883 -0.3438 0.3801 6565TIP3 H184800 8.668 11.099 13.184 -1.3732 0.0897 1.6047 6565TIP3 H284801 8.552 11.029 13.117 -1.3364 0.2386 1.3846 6566TIP3 OH284802 9.556 5.373 11.080 0.8168 0.2998 -0.3694 6566TIP3 H184803 9.476 5.340 11.039 -0.4316 0.8424 1.5182 6566TIP3 H284804 9.538 5.465 11.098 1.7789 0.3832 0.2550 6567TIP3 OH284805 6.686 2.476 10.766 -0.1097 0.1194 -0.8164 6567TIP3 H184806 6.654 2.482 10.856 0.9534 0.1585 -0.4332 6567TIP3 H284807 6.663 2.560 10.727 0.2434 0.4511 -0.3111 6568TIP3 OH284808 0.187 6.165 12.540 0.0071 0.1420 -0.3549 6568TIP3 H184809 0.172 6.232 12.606 -2.3747 -1.2323 0.6145 6568TIP3 H284810 0.214 6.213 12.462 -0.0098 2.0443 0.7521 6569TIP3 OH284811 1.468 10.173 9.790 0.7887 -0.5841 0.1034 6569TIP3 H184812 1.536 10.174 9.857 0.3799 1.5310 0.5595 6569TIP3 H284813 1.476 10.258 9.746 -1.8622 -0.0004 0.5418 6570TIP3 OH284814 5.473 3.214 5.202 0.3561 -0.5099 0.5321 6570TIP3 H184815 5.429 3.240 5.121 0.2035 -0.9075 0.4857 6570TIP3 H284816 5.434 3.269 5.270 0.1847 -0.4744 0.4035 6571TIP3 OH284817 4.011 4.791 13.994 -0.5925 0.1927 -0.3635 6571TIP3 H184818 4.103 4.791 13.968 0.6304 -7.3100 1.7310 6571TIP3 H284819 3.964 4.759 13.917 -0.7329 -0.0315 -0.1874 6572TIP3 OH284820 3.350 2.225 9.210 0.0516 -0.0470 0.7482 6572TIP3 H184821 3.300 2.252 9.132 0.1108 -1.2306 0.2831 6572TIP3 H284822 3.407 2.300 9.228 1.0744 -0.2682 -1.2210 6573TIP3 OH284823 8.608 3.218 0.791 0.9260 0.0425 0.2880 6573TIP3 H184824 8.664 3.224 0.713 0.4424 -0.7827 -0.1427 6573TIP3 H284825 8.667 3.234 0.864 2.3497 -3.2441 0.0596 6574TIP3 OH284826 9.521 10.024 1.296 0.0837 0.0937 0.3179 6574TIP3 H184827 9.617 10.027 1.298 0.0915 0.4740 -0.2279 6574TIP3 H284828 9.493 10.087 1.362 0.2227 0.8980 -0.3708 6575TIP3 OH284829 9.715 0.763 2.376 0.2495 -0.4113 0.1848 6575TIP3 H184830 9.692 0.672 2.361 0.7191 -0.4688 -0.2084 6575TIP3 H284831 9.754 0.792 2.294 -0.6275 0.3877 0.0352 6576TIP3 OH284832 4.237 9.308 0.733 0.0753 -0.1921 -0.1775 6576TIP3 H184833 4.206 9.380 0.788 -2.7705 -1.5123 0.1175 6576TIP3 H284834 4.206 9.331 0.645 -0.8851 -1.0365 -0.0722 6577TIP3 OH284835 10.929 3.482 9.923 -0.2968 -0.1243 -0.3078 6577TIP3 H184836 10.897 3.422 9.991 0.2653 0.5722 0.6036 6577TIP3 H284837 11.007 3.521 9.962 1.3103 -1.2863 -2.2089 6578TIP3 OH284838 3.156 2.571 4.727 -0.1377 0.3092 0.1425 6578TIP3 H184839 3.223 2.545 4.664 1.6980 0.7936 1.8150 6578TIP3 H284840 3.085 2.606 4.673 1.8167 1.7612 -1.6461 6579TIP3 OH284841 5.994 10.470 0.689 -0.4588 -0.1657 0.5700 6579TIP3 H184842 6.086 10.448 0.673 -0.6654 -1.2226 0.7615 6579TIP3 H284843 5.988 10.477 0.784 -0.5049 0.2656 0.5380 6580TIP3 OH284844 4.536 12.121 12.442 -0.5017 0.2691 0.6859 6580TIP3 H184845 4.556 12.040 12.395 -2.7595 -1.1320 1.9873 6580TIP3 H284846 4.620 12.167 12.446 0.8327 -1.9105 -0.2385 6581TIP3 OH284847 4.830 0.946 0.416 -0.0139 0.8571 0.0059 6581TIP3 H184848 4.822 1.024 0.360 2.0539 1.9618 1.1337 6581TIP3 H284849 4.829 0.980 0.505 2.8751 -0.1189 0.5045 6582TIP3 OH284850 4.260 8.093 3.411 -0.2815 0.0160 0.3151 6582TIP3 H184851 4.348 8.084 3.375 -0.0208 1.4036 0.5862 6582TIP3 H284852 4.260 8.037 3.489 -0.0431 -0.9561 -0.3665 6583TIP3 OH284853 6.886 6.279 11.367 -0.6189 -0.3455 0.0673 6583TIP3 H184854 6.865 6.186 11.362 0.7227 -0.7494 1.3482 6583TIP3 H284855 6.883 6.299 11.461 1.4097 0.3164 0.0295 6584TIP3 OH284856 1.350 4.619 11.202 -0.2339 -0.4688 0.0784 6584TIP3 H184857 1.294 4.690 11.168 -0.4041 -1.4638 -1.8404 6584TIP3 H284858 1.429 4.664 11.233 -1.6607 0.8717 2.0435 6585TIP3 OH284859 8.744 1.565 12.356 0.4219 0.4627 0.6750 6585TIP3 H184860 8.782 1.559 12.269 -0.1642 2.9778 0.1826 6585TIP3 H284861 8.789 1.639 12.397 -2.2547 2.1294 0.8804 6586TIP3 OH284862 3.728 9.968 1.050 0.2843 0.1178 -0.1241 6586TIP3 H184863 3.740 9.921 0.967 0.9270 0.6826 -0.3702 6586TIP3 H284864 3.751 10.059 1.029 -0.4975 0.4586 0.4460 6587TIP3 OH284865 11.774 7.937 2.284 -0.3772 0.4156 -0.0672 6587TIP3 H184866 11.687 7.944 2.243 -1.1563 0.5807 1.5376 6587TIP3 H284867 11.767 7.862 2.343 -0.0137 1.4594 1.3688 6588TIP3 OH284868 4.080 5.539 10.965 -0.3520 0.0422 0.1512 6588TIP3 H184869 4.101 5.460 11.014 0.5658 -0.8991 -1.6622 6588TIP3 H284870 3.985 5.533 10.950 -0.0998 -1.4555 -1.1084 6589TIP3 OH284871 10.217 1.170 3.386 -0.0406 0.3422 -0.0522 6589TIP3 H184872 10.149 1.102 3.387 0.6630 -0.3618 0.8772 6589TIP3 H284873 10.233 1.186 3.293 0.2439 -1.2450 -0.3035 6590TIP3 OH284874 5.804 9.758 13.437 0.6187 -0.0988 -0.0355 6590TIP3 H184875 5.891 9.791 13.459 0.3812 1.4065 -1.1777 6590TIP3 H284876 5.809 9.736 13.344 0.0263 -0.8757 0.1028 6591TIP3 OH284877 6.149 3.880 3.100 0.3464 0.4521 -0.0094 6591TIP3 H184878 6.243 3.885 3.117 0.0604 1.5535 1.3495 6591TIP3 H284879 6.114 3.963 3.130 -1.0382 0.2038 -0.8270 6592TIP3 OH284880 4.346 4.486 11.299 -0.5849 0.4600 -0.5242 6592TIP3 H184881 4.277 4.539 11.259 -1.7629 -0.4193 0.2675 6592TIP3 H284882 4.415 4.484 11.233 -0.7310 2.4616 -0.8075 6593TIP3 OH284883 7.871 1.524 10.528 -0.1317 0.1055 0.2852 6593TIP3 H184884 7.831 1.575 10.598 0.8563 -0.5922 1.3875 6593TIP3 H284885 7.834 1.562 10.448 -0.1022 1.9631 1.0848 6594TIP3 OH284886 6.714 10.767 3.511 0.4252 -0.3840 -0.3205 6594TIP3 H184887 6.760 10.754 3.428 -0.8763 0.8934 -1.3067 6594TIP3 H284888 6.623 10.744 3.492 -0.0280 0.5891 0.5482 6595TIP3 OH284889 2.081 12.139 2.436 -0.0465 -0.5823 -1.3683 6595TIP3 H184890 2.109 12.048 2.427 -1.3232 -0.9778 -1.4463 6595TIP3 H284891 2.011 12.150 2.372 0.7271 0.7473 -2.0420 6596TIP3 OH284892 3.198 8.422 9.993 -0.2500 -0.1502 -0.1242 6596TIP3 H184893 3.110 8.404 9.960 -0.1289 -0.0336 -0.5183 6596TIP3 H284894 3.215 8.513 9.968 -0.4649 0.2063 0.9658 6597TIP3 OH284895 3.740 10.574 3.718 -0.6693 -0.3954 0.3129 6597TIP3 H184896 3.713 10.663 3.741 3.0307 0.9847 -0.0056 6597TIP3 H284897 3.761 10.579 3.625 2.5698 -0.6126 0.9313 6598TIP3 OH284898 7.647 7.719 9.759 0.5295 0.0381 0.1258 6598TIP3 H184899 7.614 7.791 9.705 1.2574 -1.2888 -2.2580 6598TIP3 H284900 7.693 7.663 9.697 1.4619 -1.6071 2.1953 6599TIP3 OH284901 0.912 12.017 5.711 -0.1445 -0.4933 -0.0873 6599TIP3 H184902 0.985 12.065 5.750 1.2375 -1.5171 -1.3160 6599TIP3 H284903 0.893 12.064 5.630 0.2115 -1.1187 -0.5429 6600TIP3 OH284904 6.469 7.720 11.528 -0.8822 0.4664 0.5876 6600TIP3 H184905 6.382 7.743 11.495 -0.2826 0.1384 -1.3385 6600TIP3 H284906 6.522 7.706 11.449 1.0908 1.2362 1.7123 6601TIP3 OH284907 8.725 1.484 3.685 0.5266 -0.2498 0.3140 6601TIP3 H184908 8.743 1.434 3.606 -0.1643 2.2323 -1.5461 6601TIP3 H284909 8.631 1.501 3.682 0.9436 2.5145 -0.1327 6602TIP3 OH284910 8.802 9.954 9.632 0.4736 -0.2722 -0.3077 6602TIP3 H184911 8.714 9.986 9.649 0.1668 -0.7202 -0.9937 6602TIP3 H284912 8.849 9.965 9.715 -0.5766 -1.1933 0.4263 6603TIP3 OH284913 10.815 3.786 4.763 -0.0993 0.1713 0.0522 6603TIP3 H184914 10.883 3.789 4.695 0.1872 -0.2164 0.3154 6603TIP3 H284915 10.766 3.868 4.752 0.1901 0.2918 -0.3677 6604TIP3 OH284916 6.224 8.400 10.921 -0.1874 0.3064 0.6043 6604TIP3 H184917 6.304 8.347 10.915 -0.7089 -0.5770 1.1746 6604TIP3 H284918 6.249 8.485 10.885 0.9824 0.0180 0.6828 6605TIP3 OH284919 2.980 1.791 1.993 0.3782 0.6312 -1.0457 6605TIP3 H184920 2.947 1.704 1.972 -0.2598 0.2804 1.1678 6605TIP3 H284921 2.971 1.840 1.912 -0.4988 -0.9846 -1.9795 6606TIP3 OH284922 6.570 8.193 12.020 -0.6203 -0.4608 -0.5015 6606TIP3 H184923 6.502 8.163 11.959 -1.7054 1.4498 -0.2893 6606TIP3 H284924 6.595 8.113 12.067 -3.1305 -1.1679 -0.1822 6607TIP3 OH284925 1.164 8.201 12.328 0.2538 0.2784 -0.6125 6607TIP3 H184926 1.154 8.127 12.269 0.7741 -1.1302 0.9833 6607TIP3 H284927 1.160 8.278 12.271 -1.0656 -0.9156 -2.2258 6608TIP3 OH284928 6.350 5.351 2.176 -0.2774 -0.3696 0.1133 6608TIP3 H184929 6.267 5.315 2.146 0.6017 -0.9854 -1.6826 6608TIP3 H284930 6.376 5.293 2.248 -1.1894 -0.4089 0.4226 6609TIP3 OH284931 5.380 6.559 13.216 -0.0192 -0.2047 0.7611 6609TIP3 H184932 5.373 6.482 13.272 0.8284 -0.7279 0.1721 6609TIP3 H284933 5.305 6.553 13.156 1.3922 -1.9801 -0.9508 6610TIP3 OH284934 10.736 10.529 11.657 0.6047 0.5271 0.4328 6610TIP3 H184935 10.689 10.610 11.677 -0.9554 -0.1471 -0.3168 6610TIP3 H284936 10.788 10.511 11.735 0.4368 1.8676 0.8774 6611TIP3 OH284937 8.794 6.403 13.274 -0.0378 0.3241 0.1590 6611TIP3 H184938 8.717 6.407 13.218 0.2118 -1.0991 -0.3361 6611TIP3 H284939 8.868 6.412 13.214 0.2260 -1.0219 0.2425 6612TIP3 OH284940 2.026 10.579 12.503 0.0989 0.7466 -0.3210 6612TIP3 H184941 1.965 10.611 12.436 0.5749 0.5703 -0.8479 6612TIP3 H284942 2.101 10.547 12.453 1.8041 3.3101 0.3578 6613TIP3 OH284943 8.133 8.964 13.129 -0.6043 -0.0585 -0.3233 6613TIP3 H184944 8.169 8.900 13.190 0.7233 -0.1837 -1.1894 6613TIP3 H284945 8.087 9.027 13.185 1.4008 0.3943 0.9581 6614TIP3 OH284946 6.991 0.041 4.137 -0.2672 0.0853 0.4224 6614TIP3 H184947 6.898 0.019 4.138 -0.4094 0.6428 0.0719 6614TIP3 H284948 7.031 12.236 4.081 -0.2152 -1.0135 1.7066 6615TIP3 OH284949 0.205 8.745 3.697 -0.0462 0.4380 -0.1528 6615TIP3 H184950 0.132 8.741 3.759 0.8199 -0.4286 0.8409 6615TIP3 H284951 0.269 8.802 3.738 0.2540 0.4133 -0.5777 6616TIP3 OH284952 8.542 9.066 13.592 0.8158 -0.3175 -1.0736 6616TIP3 H184953 8.507 8.988 13.636 1.8550 -0.0073 0.3505 6616TIP3 H284954 8.465 9.108 13.555 0.2775 -2.3093 -2.3931 6617TIP3 OH284955 10.674 6.710 1.113 -0.5539 -0.0218 -0.2602 6617TIP3 H184956 10.750 6.755 1.149 -1.8826 1.2369 1.1013 6617TIP3 H284957 10.617 6.780 1.082 -0.7169 -0.9829 -2.3161 6618TIP3 OH284958 5.575 11.809 4.538 0.1543 -0.2136 -0.2577 6618TIP3 H184959 5.547 11.850 4.620 -2.0009 0.1536 -1.0948 6618TIP3 H284960 5.512 11.738 4.525 1.6246 -1.4840 -0.6714 6619TIP3 OH284961 0.458 4.582 3.322 0.4817 -0.2054 0.1385 6619TIP3 H184962 0.500 4.507 3.279 0.5407 1.1396 -2.3091 6619TIP3 H284963 0.367 4.578 3.293 0.4806 0.6578 -0.0010 6620TIP3 OH284964 0.415 11.777 1.954 0.1281 0.2815 0.7270 6620TIP3 H184965 0.422 11.806 2.045 -0.3236 -1.1303 1.2362 6620TIP3 H284966 0.496 11.807 1.913 0.7084 0.2220 1.8016 6621TIP3 OH284967 6.430 11.968 9.311 -0.2419 0.0025 -0.0471 6621TIP3 H184968 6.464 11.881 9.290 1.5635 0.2309 1.6458 6621TIP3 H284969 6.495 12.005 9.372 -2.4763 1.3745 1.6386 6622TIP3 OH284970 11.898 1.658 11.409 0.3398 0.6976 -0.2041 6622TIP3 H184971 11.912 1.629 11.319 0.0938 -0.1498 0.0279 6622TIP3 H284972 11.894 1.754 11.402 0.8123 0.6730 -1.0206 6623TIP3 OH284973 9.222 4.600 3.265 -0.2047 0.0555 0.0563 6623TIP3 H184974 9.128 4.614 3.277 -0.0490 1.1532 0.1755 6623TIP3 H284975 9.236 4.507 3.280 -1.3014 -0.1490 -0.1561 6624TIP3 OH284976 9.187 7.974 10.318 0.3369 0.2784 0.1568 6624TIP3 H184977 9.265 8.011 10.359 -1.2219 1.1880 2.4963 6624TIP3 H284978 9.177 8.022 10.236 0.9617 1.7664 0.9238 6625TIP3 OH284979 11.553 11.817 3.207 0.7974 -0.5111 0.2017 6625TIP3 H184980 11.500 11.802 3.286 -1.1896 0.4169 -0.8826 6625TIP3 H284981 11.544 11.910 3.190 2.7209 -0.3479 -0.1428 6626TIP3 OH284982 3.219 3.874 10.451 -0.5071 0.5551 0.6313 6626TIP3 H184983 3.240 3.882 10.544 -1.5562 0.0266 0.9216 6626TIP3 H284984 3.258 3.952 10.411 1.7343 -0.2181 1.1774 6627TIP3 OH284985 6.314 1.669 3.294 0.1970 -0.3662 -0.1269 6627TIP3 H184986 6.381 1.618 3.248 1.0937 0.5013 0.1618 6627TIP3 H284987 6.364 1.738 3.338 -0.9625 0.7252 -0.4654 6628TIP3 OH284988 8.490 11.716 1.542 0.0630 0.0619 0.1107 6628TIP3 H184989 8.566 11.672 1.503 -0.4846 0.0473 -0.9857 6628TIP3 H284990 8.416 11.661 1.516 -0.4261 0.6265 0.3021 6629TIP3 OH284991 10.205 7.115 2.272 -0.2955 -0.0765 0.6703 6629TIP3 H184992 10.171 7.124 2.361 0.7482 -2.6527 1.4192 6629TIP3 H284993 10.213 7.020 2.259 2.5138 0.2736 -0.9814 6630TIP3 OH284994 6.712 3.210 0.505 -0.0231 0.9386 0.3740 6630TIP3 H184995 6.731 3.118 0.522 -1.2601 0.5454 -0.2547 6630TIP3 H284996 6.737 3.224 0.414 -2.7338 0.3339 -0.5711 6631TIP3 OH284997 9.954 9.580 4.269 0.0538 -0.0691 0.1320 6631TIP3 H184998 10.039 9.555 4.305 0.9686 1.2741 -0.9772 6631TIP3 H284999 9.901 9.600 4.346 0.9888 -0.1687 0.8257 6632TIP3 OH285000 3.370 3.578 10.167 -0.0232 0.0233 -0.5898 6632TIP3 H185001 3.294 3.608 10.217 -0.1344 2.0673 -1.8822 6632TIP3 H285002 3.341 3.579 10.076 1.6024 1.1675 -1.1430 6633TIP3 OH285003 2.687 5.409 4.177 0.1101 0.2798 0.1201 6633TIP3 H185004 2.614 5.396 4.238 -0.0379 0.7842 0.0613 6633TIP3 H285005 2.759 5.358 4.214 -0.2427 -0.1430 0.2315 6634TIP3 OH285006 9.143 8.667 1.989 0.0670 -0.0290 0.3424 6634TIP3 H185007 9.170 8.755 2.015 -0.3947 0.3316 -0.3337 6634TIP3 H285008 9.063 8.681 1.937 -0.0146 -0.8463 0.2251 6635TIP3 OH285009 11.404 9.099 8.770 0.3337 0.1115 0.5076 6635TIP3 H185010 11.371 9.012 8.792 -2.8972 0.7206 -1.2362 6635TIP3 H285011 11.422 9.095 8.676 0.2624 1.2857 0.4322 6636TIP3 OH285012 7.671 10.886 2.276 -0.0080 -0.0878 0.1915 6636TIP3 H185013 7.699 10.825 2.344 1.6142 1.9597 1.4617 6636TIP3 H285014 7.576 10.886 2.282 0.0744 -0.3443 2.1280 6637TIP3 OH285015 0.628 8.372 12.243 -0.9655 -0.1882 0.0883 6637TIP3 H185016 0.719 8.372 12.214 -0.9326 -0.4098 0.1930 6637TIP3 H285017 0.579 8.332 12.171 -0.9926 0.0059 -0.0036 6638TIP3 OH285018 6.312 7.255 2.002 -0.2105 0.0246 -0.0881 6638TIP3 H185019 6.347 7.292 2.083 0.7030 -1.6214 0.3085 6638TIP3 H285020 6.264 7.177 2.030 -2.0274 0.7921 -0.9053 6639TIP3 OH285021 10.094 5.569 2.483 0.3565 -1.1165 -0.0272 6639TIP3 H185022 10.139 5.638 2.532 0.3262 -0.5626 -0.7672 6639TIP3 H285023 10.049 5.615 2.412 -0.5699 -1.7704 0.1129 6640TIP3 OH285024 5.761 1.191 9.406 -0.0409 0.0032 -0.4457 6640TIP3 H185025 5.834 1.139 9.371 -0.3200 -0.9104 0.3007 6640TIP3 H285026 5.794 1.226 9.489 -0.2926 -0.0233 -0.3340 6641TIP3 OH285027 6.458 10.752 13.406 0.4447 -0.2419 0.5480 6641TIP3 H185028 6.434 10.684 13.469 -0.7235 -0.6457 -0.2988 6641TIP3 H285029 6.380 10.763 13.352 1.8808 -0.9999 -1.8194 6642TIP3 OH285030 11.018 2.528 11.343 -1.0017 0.7630 -0.0403 6642TIP3 H185031 10.963 2.606 11.342 -0.6731 1.0003 -0.9061 6642TIP3 H285032 10.965 2.461 11.300 -0.5041 1.0967 -1.2360 6643TIP3 OH285033 4.169 3.998 3.780 -0.3736 -0.5023 0.4465 6643TIP3 H185034 4.148 4.092 3.780 1.2725 -0.1157 0.3311 6643TIP3 H285035 4.195 3.980 3.871 1.4906 -0.3151 -0.0260 6644TIP3 OH285036 7.540 0.085 5.529 -0.5609 0.4528 0.8464 6644TIP3 H185037 7.526 0.161 5.585 0.8226 2.5155 -1.4136 6644TIP3 H285038 7.456 0.069 5.486 -1.2042 -0.1810 2.2804 6645TIP3 OH285039 0.931 7.307 12.579 0.3838 0.7673 -0.5680 6645TIP3 H185040 0.986 7.247 12.529 -0.2309 1.2538 -1.8632 6645TIP3 H285041 0.851 7.315 12.527 -0.8774 0.2007 1.1863 6646TIP3 OH285042 7.208 1.079 4.751 -0.4848 0.5978 -0.3511 6646TIP3 H185043 7.248 1.149 4.802 -1.4473 0.5166 0.5469 6646TIP3 H285044 7.114 1.095 4.758 -0.7684 -1.1681 0.4653 6647TIP3 OH285045 7.795 6.170 13.048 0.3090 0.3050 0.6822 6647TIP3 H185046 7.856 6.176 12.974 -1.0946 -1.7187 -0.7597 6647TIP3 H285047 7.729 6.238 13.029 1.5172 1.8445 1.7431 6648TIP3 OH285048 8.189 2.970 11.100 -0.4372 0.3716 0.0432 6648TIP3 H185049 8.130 2.907 11.059 -1.6693 -0.5316 2.9163 6648TIP3 H285050 8.266 2.918 11.126 -0.6038 0.4355 0.6957 6649TIP3 OH285051 11.105 0.869 9.695 0.1245 0.0240 0.2926 6649TIP3 H185052 11.110 0.940 9.758 -0.3507 0.7986 -0.5248 6649TIP3 H285053 11.087 0.791 9.748 -3.2077 1.0819 0.9396 6650TIP3 OH285054 1.214 10.513 14.014 0.0208 -0.4261 -0.6795 6650TIP3 H185055 1.180 10.591 14.058 2.7189 0.6465 -0.3170 6650TIP3 H285056 1.141 10.451 14.015 -1.4845 1.2589 1.0724 6651TIP3 OH285057 6.855 0.449 1.777 -0.5846 0.7579 -0.0233 6651TIP3 H185058 6.865 0.499 1.696 -0.6940 -2.0765 -1.9036 6651TIP3 H285059 6.808 0.370 1.751 1.9438 -1.6638 2.1611 6652TIP3 OH285060 4.077 7.092 11.591 0.3262 0.4369 0.1219 6652TIP3 H185061 3.996 7.143 11.586 -0.0150 0.0660 1.4992 6652TIP3 H285062 4.110 7.091 11.501 -0.8752 1.1070 -0.3519 6653TIP3 OH285063 10.788 2.122 2.046 0.5632 -0.0160 -0.0178 6653TIP3 H185064 10.766 2.034 2.015 0.2723 -0.3141 0.9786 6653TIP3 H285065 10.884 2.127 2.038 0.5353 -0.2310 -0.5426 6654TIP3 OH285066 3.554 6.842 12.143 -0.1166 0.3662 0.4429 6654TIP3 H185067 3.594 6.755 12.140 2.5475 1.3832 2.4833 6654TIP3 H285068 3.582 6.884 12.061 -2.0801 -0.8759 -0.9315 6655TIP3 OH285069 8.479 6.803 11.105 0.5437 1.2758 0.0246 6655TIP3 H185070 8.517 6.754 11.178 1.7326 -0.5264 -1.6870 6655TIP3 H285071 8.540 6.875 11.090 1.1919 0.7082 -0.1646 6656TIP3 OH285072 6.663 11.149 1.273 -0.7687 -0.1011 -0.5540 6656TIP3 H185073 6.570 11.144 1.252 -1.3265 0.5261 1.4939 6656TIP3 H285074 6.700 11.066 1.241 -2.2588 -0.8498 -0.4212 6657TIP3 OH285075 2.408 3.971 10.730 -0.1355 0.1250 -0.1587 6657TIP3 H185076 2.425 4.031 10.802 1.6811 -0.2173 -0.2568 6657TIP3 H285077 2.335 3.917 10.761 0.6443 -0.0581 1.4606 6658TIP3 OH285078 6.591 2.448 9.133 0.0907 -0.0989 -0.6441 6658TIP3 H185079 6.506 2.449 9.089 0.1994 -0.4012 -0.8612 6658TIP3 H285080 6.593 2.365 9.180 -0.1480 0.3438 0.1885 6659TIP3 OH285081 1.310 0.146 13.692 0.0945 -1.0191 -0.1161 6659TIP3 H185082 1.274 0.068 13.734 -1.4251 -0.8459 -1.0362 6659TIP3 H285083 1.290 0.135 13.599 -3.1910 1.9330 0.0548 6660TIP3 OH285084 3.732 6.681 13.551 -0.0562 0.1155 0.3812 6660TIP3 H185085 3.669 6.653 13.484 0.2133 -0.1244 0.2252 6660TIP3 H285086 3.690 6.656 13.634 0.0504 -0.5021 0.2552 6661TIP3 OH285087 2.614 1.843 11.641 -0.0671 -0.1339 -0.6634 6661TIP3 H185088 2.561 1.812 11.714 -0.9162 1.4648 -0.5484 6661TIP3 H285089 2.551 1.863 11.573 0.5003 0.6552 -0.9677 6662TIP3 OH285090 4.513 1.562 3.914 0.2929 -0.3222 0.3763 6662TIP3 H185091 4.448 1.554 3.844 0.3001 -1.7522 0.5019 6662TIP3 H285092 4.589 1.601 3.872 -0.1693 0.0910 -0.0893 6663TIP3 OH285093 2.236 3.555 4.486 0.1032 -0.3502 0.2047 6663TIP3 H185094 2.232 3.600 4.401 -1.2949 0.7406 0.8025 6663TIP3 H285095 2.329 3.544 4.503 0.5063 1.8949 -0.2399 6664TIP3 OH285096 7.465 3.233 3.476 -0.3698 -0.4010 0.0834 6664TIP3 H185097 7.436 3.298 3.412 -0.9383 -0.1151 0.6244 6664TIP3 H285098 7.481 3.283 3.556 -1.3570 -0.9985 0.6729 6665TIP3 OH285099 5.362 2.452 3.280 0.5619 0.3482 0.0673 6665TIP3 H185100 5.399 2.472 3.367 1.0142 2.9241 -0.6273 6665TIP3 H285101 5.288 2.512 3.272 -0.6212 -1.1547 -0.6360 6666TIP3 OH285102 6.263 5.473 1.353 -0.1632 0.1055 0.8830 6666TIP3 H185103 6.201 5.514 1.414 1.9034 2.0887 1.8223 6666TIP3 H285104 6.345 5.522 1.366 1.4048 -1.8724 -0.8336 6667TIP3 OH285105 6.238 9.107 2.969 0.5048 -0.6085 0.3985 6667TIP3 H185106 6.278 9.191 2.947 0.6371 -0.3006 1.7615 6667TIP3 H285107 6.308 9.043 2.956 0.6940 -0.3853 0.3154 6668TIP3 OH285108 3.781 3.196 2.375 0.4609 0.1599 0.1191 6668TIP3 H185109 3.767 3.158 2.288 1.5338 -0.2312 0.0982 6668TIP3 H285110 3.796 3.289 2.358 -0.7142 0.3473 0.0307 6669TIP3 OH285111 7.129 0.733 12.637 -0.0271 0.2240 -0.0746 6669TIP3 H185112 7.180 0.792 12.693 -0.2851 0.8465 -0.4864 6669TIP3 H285113 7.044 0.727 12.681 0.4409 -0.9586 0.7104 6670TIP3 OH285114 2.430 8.306 13.828 -0.6788 -1.0916 0.2241 6670TIP3 H185115 2.508 8.311 13.772 -0.5819 -1.3885 0.3290 6670TIP3 H285116 2.372 8.374 13.795 -0.6662 -1.3284 -0.3021 6671TIP3 OH285117 12.257 9.377 1.980 -0.2546 -0.2064 0.8599 6671TIP3 H185118 0.074 9.417 2.017 -0.8541 0.5351 1.3521 6671TIP3 H285119 12.218 9.446 1.927 -0.9667 -0.3275 1.2179 6672TIP3 OH285120 10.330 5.029 3.866 -0.0809 0.0429 0.0648 6672TIP3 H185121 10.309 5.115 3.901 0.7980 0.3913 -0.2480 6672TIP3 H285122 10.359 5.046 3.776 -1.3395 -0.7316 -0.5253 6673TIP3 OH285123 5.533 3.448 11.934 0.0741 -0.5328 0.7880 6673TIP3 H185124 5.441 3.474 11.931 0.7189 1.9119 -1.0139 6673TIP3 H285125 5.540 3.376 11.872 -0.5377 -0.3053 0.4476 6674TIP3 OH285126 1.624 11.341 2.112 -0.2782 0.3946 -0.3020 6674TIP3 H185127 1.690 11.403 2.142 1.3656 -2.3746 2.3221 6674TIP3 H285128 1.669 11.288 2.046 0.0514 -1.1012 1.0478 6675TIP3 OH285129 3.200 5.683 14.225 -0.9685 -0.2078 0.7872 6675TIP3 H185130 3.108 5.665 14.208 -0.8821 -0.2894 0.3691 6675TIP3 H285131 3.229 5.613 0.050 -0.7837 -1.1161 -0.3546 6676TIP3 OH285132 7.208 4.329 11.433 -0.0307 -0.1446 -0.1679 6676TIP3 H185133 7.197 4.236 11.417 0.6069 -0.2814 0.1370 6676TIP3 H285134 7.224 4.335 11.528 -1.1611 0.3854 0.0061 6677TIP3 OH285135 11.935 8.142 4.162 0.0292 -0.3674 0.0070 6677TIP3 H185136 11.887 8.060 4.155 0.7606 -0.7943 -0.1427 6677TIP3 H285137 11.911 8.177 4.248 -1.0468 -0.2357 -0.3280 6678TIP3 OH285138 4.528 0.179 12.899 -0.0256 -0.1486 0.4787 6678TIP3 H185139 4.544 0.169 12.805 0.7899 -2.3632 0.7986 6678TIP3 H285140 4.589 0.118 12.941 0.2101 1.3476 2.5267 6679TIP3 OH285141 5.677 3.716 11.163 -0.0525 -0.0303 -0.1400 6679TIP3 H185142 5.640 3.804 11.175 -2.4032 -0.8270 -0.9967 6679TIP3 H285143 5.662 3.696 11.071 1.0756 -1.0834 -0.1205 6680TIP3 OH285144 5.333 5.458 12.072 0.3624 0.0761 0.3679 6680TIP3 H185145 5.378 5.399 12.134 2.0756 2.0140 1.1005 6680TIP3 H285146 5.347 5.417 11.987 0.3023 -1.2742 0.9743 6681TIP3 OH285147 4.321 8.563 3.616 -0.0708 -0.1512 0.0367 6681TIP3 H185148 4.374 8.564 3.696 -1.0604 0.0443 0.7131 6681TIP3 H285149 4.269 8.483 3.622 -0.2552 -0.0647 -0.3435 6682TIP3 OH285150 0.360 5.153 4.568 -0.3861 0.0819 0.4655 6682TIP3 H185151 0.277 5.111 4.545 -1.5410 2.7037 -0.5313 6682TIP3 H285152 0.403 5.168 4.484 1.6881 -2.1363 1.0057 6683TIP3 OH285153 10.886 7.413 3.412 0.0471 0.1909 -0.3994 6683TIP3 H185154 10.972 7.372 3.413 0.5640 1.1945 1.3310 6683TIP3 H285155 10.853 7.399 3.324 1.4315 -1.3296 -0.7105 6684TIP3 OH285156 10.291 12.260 2.290 -0.4595 0.2010 0.1045 6684TIP3 H185157 10.292 0.094 2.279 0.0393 0.2643 0.5936 6684TIP3 H285158 10.300 12.225 2.202 0.2777 0.6247 0.0040 6685TIP3 OH285159 5.474 6.881 13.554 0.1099 -0.0455 -0.8481 6685TIP3 H185160 5.543 6.937 13.518 0.0434 1.7407 1.5957 6685TIP3 H285161 5.407 6.941 13.586 -1.3130 -1.6470 -0.6511 6686TIP3 OH285162 5.086 9.379 3.084 -0.8155 0.0861 -0.6100 6686TIP3 H185163 5.079 9.444 3.154 -1.1582 -0.4482 -0.1361 6686TIP3 H285164 5.009 9.394 3.029 -1.8728 -1.0366 0.4884 6687TIP3 OH285165 1.739 9.118 11.867 0.4663 0.2734 0.1555 6687TIP3 H185166 1.671 9.158 11.921 -0.3911 -0.2917 -0.4717 6687TIP3 H285167 1.700 9.036 11.837 1.8603 -0.6389 0.7321 6688TIP3 OH285168 1.965 7.084 11.565 0.6730 -0.1434 0.2438 6688TIP3 H185169 1.887 7.090 11.619 1.3459 -0.3474 1.2795 6688TIP3 H285170 1.934 7.097 11.476 -0.6082 -0.6745 0.5840 6689TIP3 OH285171 5.948 10.593 3.859 -0.2266 0.3075 0.2421 6689TIP3 H185172 5.872 10.585 3.916 -0.0499 0.4395 0.4950 6689TIP3 H285173 5.923 10.660 3.795 -0.7016 -0.3504 -0.2826 6690TIP3 OH285174 10.673 7.924 0.578 0.2569 0.5071 0.1100 6690TIP3 H185175 10.696 7.974 0.656 3.0576 0.6289 -0.6875 6690TIP3 H285176 10.600 7.972 0.539 -0.7667 0.8090 2.2277 6691TIP3 OH285177 6.185 10.442 2.012 -0.2713 -0.4052 0.1664 6691TIP3 H185178 6.127 10.387 2.065 1.6149 -2.4214 0.2629 6691TIP3 H285179 6.209 10.514 2.070 -2.5758 0.4626 0.1394 6692TIP3 OH285180 0.952 2.070 10.303 -0.2848 0.5957 -0.0224 6692TIP3 H185181 0.923 1.990 10.259 -0.3540 1.1231 -0.9706 6692TIP3 H285182 0.986 2.040 10.388 0.7194 -0.5832 -0.7943 6693TIP3 OH285183 12.145 0.381 4.444 0.4827 -0.1805 0.2341 6693TIP3 H185184 12.185 0.365 4.358 1.6937 -1.6912 1.0177 6693TIP3 H285185 12.150 0.296 4.488 1.3756 0.9413 2.4044 6694TIP3 OH285186 11.771 7.414 13.954 -0.5548 -0.4741 0.4445 6694TIP3 H185187 11.722 7.435 14.034 -0.4930 0.1783 0.3189 6694TIP3 H285188 11.728 7.465 13.886 0.5274 0.4132 0.3964 6695TIP3 OH285189 7.053 7.695 3.417 0.2393 0.2596 0.4639 6695TIP3 H185190 6.972 7.736 3.446 0.2359 -0.3462 1.3445 6695TIP3 H285191 7.113 7.706 3.490 0.3271 -1.0205 0.6125 6696TIP3 OH285192 1.949 4.928 11.292 -0.1922 -0.1487 0.3209 6696TIP3 H185193 1.930 4.971 11.375 1.2255 0.8707 0.1546 6696TIP3 H285194 1.932 4.995 11.226 0.4340 -0.3591 -0.0622 6697TIP3 OH285195 0.071 5.030 2.686 0.4068 -0.0045 -0.2626 6697TIP3 H185196 0.085 4.939 2.661 -1.0408 -0.0038 -1.1651 6697TIP3 H285197 12.238 5.045 2.675 0.0280 0.6819 3.0495 6698TIP3 OH285198 3.844 0.666 10.131 0.2534 -0.9768 0.0233 6698TIP3 H185199 3.828 0.653 10.038 1.8275 1.2425 -0.6375 6698TIP3 H285200 3.802 0.591 10.173 -1.2611 -1.5917 -2.3742 6699TIP3 OH285201 6.141 11.430 9.608 0.0672 0.1182 0.2735 6699TIP3 H185202 6.129 11.360 9.543 -0.0053 -0.7155 1.1654 6699TIP3 H285203 6.066 11.488 9.594 -0.2173 -0.3188 -0.0611 6700TIP3 OH285204 8.228 11.568 2.329 0.4555 -0.0870 -0.1620 6700TIP3 H185205 8.170 11.555 2.254 -0.6568 0.0208 0.6548 6700TIP3 H285206 8.270 11.653 2.312 1.0145 -0.5337 -1.1473 6701TIP3 OH285207 7.727 1.261 10.593 0.5424 -0.5694 0.0537 6701TIP3 H185208 7.782 1.340 10.593 -0.5221 0.2171 -1.1492 6701TIP3 H285209 7.638 1.295 10.602 0.1089 -1.7000 0.1356 6702TIP3 OH285210 0.478 0.886 11.828 0.1709 0.5314 0.0443 6702TIP3 H185211 0.557 0.834 11.841 -0.0696 0.2125 0.2337 6702TIP3 H285212 0.488 0.960 11.888 -0.1484 -0.0479 0.8181 6703TIP3 OH285213 10.688 7.893 11.092 0.5769 0.0771 -0.2159 6703TIP3 H185214 10.751 7.822 11.105 -1.0281 -1.4552 -0.3478 6703TIP3 H285215 10.702 7.951 11.167 1.9039 -0.3973 -0.0687 6704TIP3 OH285216 0.455 0.862 2.322 -0.1741 0.4470 -0.1508 6704TIP3 H185217 0.401 0.783 2.330 0.0476 0.3800 0.7942 6704TIP3 H285218 0.405 0.931 2.365 -1.4290 1.4204 -2.9446 6705TIP3 OH285219 2.373 11.121 1.315 0.2527 0.1303 -0.3968 6705TIP3 H185220 2.464 11.098 1.329 -0.5493 -2.5371 1.0919 6705TIP3 H285221 2.344 11.157 1.399 -0.0910 1.0491 -0.8850 6706TIP3 OH285222 4.222 7.260 4.577 0.4501 0.3968 -0.3987 6706TIP3 H185223 4.289 7.276 4.644 0.7215 0.0292 -0.5836 6706TIP3 H285224 4.220 7.165 4.567 -0.1671 0.3960 -0.3301 6707TIP3 OH285225 9.737 6.703 9.995 -0.2661 -0.2342 -0.0328 6707TIP3 H185226 9.679 6.719 9.921 0.8180 -1.0708 -1.0886 6707TIP3 H285227 9.807 6.766 9.985 -0.0786 -0.3960 0.2432 6708TIP3 OH285228 9.595 8.575 10.079 0.2135 -0.2885 0.2027 6708TIP3 H185229 9.690 8.585 10.075 0.0291 1.3772 -1.0239 6708TIP3 H285230 9.580 8.483 10.059 1.6349 -1.0587 2.2863 6709TIP3 OH285231 6.716 4.005 14.198 -0.4530 0.4050 0.4530 6709TIP3 H185232 6.706 3.986 0.058 1.2116 2.0661 1.0121 6709TIP3 H285233 6.651 4.073 14.180 -0.3341 0.5418 0.5447 6710TIP3 OH285234 5.940 10.124 9.751 0.4942 0.7989 -0.3322 6710TIP3 H185235 5.916 10.079 9.670 1.3913 -0.1105 -0.1049 6710TIP3 H285236 5.917 10.215 9.734 -0.6204 0.4047 -1.0934 6711TIP3 OH285237 7.437 2.787 10.471 -0.6472 -0.1361 -0.0107 6711TIP3 H185238 7.486 2.849 10.417 0.7773 -0.8179 0.4581 6711TIP3 H285239 7.398 2.726 10.409 -0.6668 0.2342 -0.3696 6712TIP3 OH285240 4.576 7.659 14.230 -0.0596 -0.3633 0.4016 6712TIP3 H185241 4.510 7.629 0.060 1.2807 -1.2675 1.4154 6712TIP3 H285242 4.622 7.580 14.203 0.6859 0.2665 -0.2198 6713TIP3 OH285243 8.168 5.028 3.307 -0.2210 0.3943 -0.1412 6713TIP3 H185244 8.162 5.122 3.288 -2.7295 -0.1217 -2.6803 6713TIP3 H285245 8.113 5.016 3.385 -2.6842 0.7176 -1.7188 6714TIP3 OH285246 3.618 8.497 11.750 -0.0482 0.5903 0.1666 6714TIP3 H185247 3.663 8.567 11.701 0.6986 -0.4138 -0.6173 6714TIP3 H285248 3.689 8.442 11.784 -0.6297 0.1815 0.7598 6715TIP3 OH285249 12.216 6.092 3.235 0.0237 0.4549 0.2372 6715TIP3 H185250 0.012 6.161 3.201 -0.4913 1.3173 1.0702 6715TIP3 H285251 12.225 6.098 3.330 -0.7419 -0.0104 0.3458 6716TIP3 OH285252 4.995 6.995 10.615 0.3196 0.0096 0.6246 6716TIP3 H185253 4.910 6.953 10.599 -0.4431 0.9783 1.9492 6716TIP3 H285254 5.008 6.987 10.710 2.4744 -1.4865 0.2700 6717TIP3 OH285255 3.164 8.708 4.952 0.2959 -0.1118 0.0818 6717TIP3 H185256 3.132 8.770 5.017 1.4009 0.5714 -0.0024 6717TIP3 H285257 3.249 8.743 4.925 0.7805 -1.4630 -0.2362 6718TIP3 OH285258 8.609 0.422 5.334 0.7779 -0.2094 -0.2683 6718TIP3 H185259 8.650 0.368 5.402 0.1409 -0.0882 0.2264 6718TIP3 H285260 8.682 0.457 5.283 1.6187 2.7113 2.5976 6719TIP3 OH285261 8.473 8.759 10.891 -0.7884 -0.1020 -0.1634 6719TIP3 H185262 8.561 8.726 10.909 0.4641 1.2428 -3.1026 6719TIP3 H285263 8.421 8.680 10.872 0.6074 -0.7719 -1.3579 6720TIP3 OH285264 5.074 6.239 4.205 -0.0389 0.0247 0.4136 6720TIP3 H185265 5.150 6.231 4.147 -1.6461 0.9711 -2.0073 6720TIP3 H285266 5.069 6.333 4.225 -0.4671 -0.0610 0.7201 6721TIP3 OH285267 2.066 0.165 1.992 0.6217 1.2420 0.1949 6721TIP3 H185268 1.974 0.188 2.003 0.5272 0.8243 0.2941 6721TIP3 H285269 2.103 0.239 1.944 -0.0420 0.8440 -0.9713 6722TIP3 OH285270 9.539 8.315 10.048 -0.4227 0.1053 0.5369 6722TIP3 H185271 9.600 8.290 10.117 2.3468 -0.0137 -1.7745 6722TIP3 H285272 9.475 8.244 10.045 1.8001 -2.0137 0.3370 6723TIP3 OH285273 2.179 2.704 14.051 1.0182 -0.6999 0.2378 6723TIP3 H185274 2.197 2.798 14.056 0.2450 -0.5000 -0.5139 6723TIP3 H285275 2.248 2.663 14.103 2.8353 0.1149 -1.4025 6724TIP3 OH285276 10.371 10.351 10.135 0.1269 0.3143 -0.2336 6724TIP3 H185277 10.356 10.437 10.094 0.8188 0.1216 -0.9005 6724TIP3 H285278 10.321 10.290 10.081 -0.1833 0.2559 0.1106 6725TIP3 OH285279 6.718 0.127 0.132 0.2219 -0.0692 0.7197 6725TIP3 H185280 6.734 0.038 0.162 2.4347 0.5204 1.5353 6725TIP3 H285281 6.804 0.168 0.133 -0.7585 2.1491 0.6016 6726TIP3 OH285282 11.222 0.549 11.788 -0.1019 -0.7502 -0.3885 6726TIP3 H185283 11.163 0.533 11.714 -0.5046 0.3612 -0.3245 6726TIP3 H285284 11.240 0.643 11.785 -0.6474 -0.5602 1.3201 6727TIP3 OH285285 6.461 7.118 13.732 0.5070 -0.0240 -0.1727 6727TIP3 H185286 6.492 7.030 13.755 -0.3204 -0.2940 -0.0763 6727TIP3 H285287 6.537 7.159 13.689 1.1710 -0.4860 0.5187 6728TIP3 OH285288 3.000 5.385 1.619 0.4656 -0.7198 -0.5070 6728TIP3 H185289 2.982 5.291 1.622 0.4946 -0.7517 -1.2104 6728TIP3 H285290 2.981 5.411 1.529 -1.0082 0.2544 0.0502 6729TIP3 OH285291 7.375 0.920 11.886 0.1193 -0.1510 0.5103 6729TIP3 H185292 7.305 0.986 11.883 -0.7332 -0.9949 0.9320 6729TIP3 H285293 7.403 0.921 11.978 -1.4385 -1.8700 1.0649 6730TIP3 OH285294 1.251 0.573 13.201 -0.0499 0.1060 0.3894 6730TIP3 H185295 1.170 0.540 13.242 0.9270 -0.4944 1.9203 6730TIP3 H285296 1.260 0.662 13.236 -0.0354 0.1708 0.2212 6731TIP3 OH285297 11.620 1.615 5.424 0.5615 -0.3857 0.1872 6731TIP3 H185298 11.628 1.538 5.368 -0.5159 -0.8309 0.6055 6731TIP3 H285299 11.653 1.586 5.509 0.0674 -0.4329 0.3695 6732TIP3 OH285300 5.538 0.229 0.755 0.2007 0.6769 -0.5622 6732TIP3 H185301 5.511 0.192 0.671 -1.0640 -0.0793 0.1556 6732TIP3 H285302 5.630 0.202 0.764 -0.0316 -0.3584 -1.0975 6733TIP3 OH285303 11.855 0.453 11.774 -0.7423 -0.4539 -0.2023 6733TIP3 H185304 11.840 0.367 11.814 0.8724 -0.4823 0.4345 6733TIP3 H285305 11.894 0.505 11.845 2.6427 -0.6289 -1.7629 6734TIP3 OH285306 7.134 5.938 3.044 0.1754 0.7002 0.2066 6734TIP3 H185307 7.225 5.910 3.039 -0.1824 -0.5271 0.3936 6734TIP3 H285308 7.124 6.000 2.971 1.2427 1.1228 0.4062 6735TIP3 OH285309 3.087 10.198 4.854 0.5734 0.7404 -0.4185 6735TIP3 H185310 3.037 10.241 4.923 -0.0168 0.0033 -0.3820 6735TIP3 H285311 3.171 10.244 4.854 2.1029 -1.5831 3.3857 6736TIP3 OH285312 1.312 2.588 5.160 0.2329 0.1211 -0.1311 6736TIP3 H185313 1.326 2.581 5.254 1.8593 -0.5723 -0.3778 6736TIP3 H285314 1.393 2.554 5.122 -0.9283 -0.9577 -1.7946 6737TIP3 OH285315 1.099 0.477 2.778 -0.8305 -0.1756 0.5875 6737TIP3 H185316 1.072 0.568 2.765 -0.5201 0.2499 2.5797 6737TIP3 H285317 1.017 0.428 2.777 -1.0120 0.1229 -0.3796 6738TIP3 OH285318 11.370 3.592 2.484 0.0434 -0.2845 0.3367 6738TIP3 H185319 11.332 3.571 2.570 -1.6743 -1.1429 -0.5820 6738TIP3 H285320 11.390 3.507 2.445 0.0173 0.0725 -0.4650 6739TIP3 OH285321 11.237 6.279 11.274 0.5744 0.7420 0.2805 6739TIP3 H185322 11.153 6.322 11.287 0.1192 0.5705 -1.8037 6739TIP3 H285323 11.301 6.350 11.273 0.9160 0.7422 4.2184 6740TIP3 OH285324 11.629 4.174 0.504 0.4993 0.1720 -0.2180 6740TIP3 H185325 11.695 4.134 0.559 -1.7630 -0.8606 1.9664 6740TIP3 H285326 11.552 4.117 0.512 -0.3910 0.6698 -3.5117 6741TIP3 OH285327 8.871 10.541 9.769 -0.3383 0.2514 0.4222 6741TIP3 H185328 8.933 10.542 9.696 -0.6914 -0.5150 0.1133 6741TIP3 H285329 8.859 10.634 9.790 -0.3313 0.4902 -0.5692 6742TIP3 OH285330 1.454 9.521 12.581 -0.1939 -0.5062 0.0625 6742TIP3 H185331 1.378 9.540 12.636 0.7603 0.3593 1.1314 6742TIP3 H285332 1.446 9.428 12.561 -0.6383 -0.8219 1.5909 6743TIP3 OH285333 4.806 4.760 0.096 0.1853 -0.3312 0.0217 6743TIP3 H185334 4.875 4.736 0.035 0.4977 1.5302 -0.4188 6743TIP3 H285335 4.729 4.774 0.040 0.6157 1.9537 -0.1024 6744TIP3 OH285336 0.032 12.125 1.844 0.1265 -0.0528 -0.1096 6744TIP3 H185337 12.240 12.205 1.845 1.7844 1.1034 0.1490 6744TIP3 H285338 0.059 12.113 1.935 0.8918 -0.2066 -0.3520 6745TIP3 OH285339 10.061 9.436 10.138 0.4419 0.1185 0.0622 6745TIP3 H185340 10.056 9.529 10.157 3.2263 0.5605 -0.8601 6745TIP3 H285341 10.056 9.431 10.042 0.2260 -0.6814 0.1094 6746TIP3 OH285342 2.730 10.336 1.141 -0.2312 -0.6455 -0.5084 6746TIP3 H185343 2.667 10.311 1.209 1.6849 -0.5640 1.3794 6746TIP3 H285344 2.675 10.371 1.071 -2.3610 -1.5571 0.5815 6747TIP3 OH285345 10.450 10.614 12.515 -0.3828 0.8840 -0.0470 6747TIP3 H185346 10.499 10.583 12.591 -1.1900 -1.4765 -0.4033 6747TIP3 H285347 10.404 10.693 12.546 2.0203 2.0362 0.8391 6748TIP3 OH285348 7.130 11.317 0.429 0.3703 0.2656 0.5712 6748TIP3 H185349 7.216 11.286 0.403 -0.2410 -0.1061 -1.1073 6748TIP3 H285350 7.146 11.404 0.466 1.3089 0.8598 -1.1271 6749TIP3 OH285351 10.304 7.891 2.378 -0.1426 0.4801 -0.2984 6749TIP3 H185352 10.330 7.893 2.286 1.5922 0.1486 0.1482 6749TIP3 H285353 10.375 7.844 2.422 -0.4276 1.5091 1.3625 6750TIP3 OH285354 6.593 9.257 10.975 -0.4159 -0.0920 -0.2567 6750TIP3 H185355 6.521 9.315 10.949 2.1187 2.9858 -0.9539 6750TIP3 H285356 6.588 9.254 11.070 0.1921 2.5521 -0.0621 6751TIP3 OH285357 5.364 2.029 11.138 0.2368 -0.2093 0.0988 6751TIP3 H185358 5.354 1.934 11.143 -2.7343 0.0662 1.5727 6751TIP3 H285359 5.365 2.048 11.044 -1.3343 -1.5597 -0.2328 6752TIP3 OH285360 3.991 1.133 11.601 -0.4498 -0.1710 0.5010 6752TIP3 H185361 3.966 1.208 11.655 -3.5700 -0.1975 -0.6798 6752TIP3 H285362 3.917 1.073 11.609 0.3528 -1.4939 -1.4327 6753TIP3 OH285363 8.702 1.269 12.390 0.0636 0.1719 -0.3029 6753TIP3 H185364 8.763 1.259 12.464 -0.0081 2.7279 0.1863 6753TIP3 H285365 8.745 1.333 12.333 -1.7691 1.4631 -0.3183 6754TIP3 OH285366 6.493 2.320 13.423 -0.5389 0.2173 -0.2455 6754TIP3 H185367 6.508 2.337 13.516 1.1162 1.7721 -0.7402 6754TIP3 H285368 6.398 2.312 13.416 -0.9435 2.5677 1.2545 6755TIP3 OH285369 1.408 8.883 12.490 -0.3069 0.1989 -0.5335 6755TIP3 H185370 1.489 8.905 12.444 -0.3070 -1.2557 -1.2880 6755TIP3 H285371 1.432 8.812 12.549 -1.1661 -0.7423 -1.2880 6756TIP3 OH285372 6.055 4.006 3.569 -0.5686 0.2396 0.2655 6756TIP3 H185373 6.115 3.964 3.508 -1.8791 -0.0954 -0.8508 6756TIP3 H285374 6.108 4.026 3.646 1.3579 1.4757 -1.3090 6757TIP3 OH285375 0.259 12.045 2.028 0.3356 0.5121 0.6225 6757TIP3 H185376 0.307 11.975 2.073 -0.2928 -1.9130 -2.1791 6757TIP3 H285377 0.324 12.085 1.970 0.0140 0.2116 0.0486 6758TIP3 OH285378 3.018 8.727 2.036 0.0209 0.1742 0.3505 6758TIP3 H185379 2.930 8.761 2.018 0.2042 0.3319 -0.2462 6758TIP3 H285380 3.071 8.804 2.055 -0.2405 0.0001 1.9603 6759TIP3 OH285381 11.154 9.906 12.181 0.6907 -0.1241 -0.6864 6759TIP3 H185382 11.085 9.856 12.137 -0.0668 1.7414 -1.7091 6759TIP3 H285383 11.228 9.904 12.121 1.4083 -1.7029 0.1906 6760TIP3 OH285384 11.871 11.220 4.476 -0.1350 -0.3827 -0.2117 6760TIP3 H185385 11.838 11.278 4.546 -0.3082 -0.2522 -0.3991 6760TIP3 H285386 11.922 11.154 4.522 -0.0776 -0.1778 0.0226 6761TIP3 OH285387 10.790 8.366 9.531 -0.2300 0.1235 -0.0652 6761TIP3 H185388 10.791 8.272 9.553 -0.0699 -0.0421 -0.7749 6761TIP3 H285389 10.797 8.369 9.436 -1.1994 0.8359 -0.1274 6762TIP3 OH285390 1.837 11.834 0.451 -0.5428 0.0842 0.4824 6762TIP3 H185391 1.857 11.866 0.539 1.3829 -1.6478 0.7522 6762TIP3 H285392 1.916 11.786 0.424 -0.9330 0.8118 -2.3434 6763TIP3 OH285393 2.787 6.028 11.531 0.2901 -0.3185 -0.6025 6763TIP3 H185394 2.793 6.115 11.571 -0.1284 -0.1830 -0.8316 6763TIP3 H285395 2.876 5.993 11.537 0.9997 0.9760 -2.4145 6764TIP3 OH285396 8.683 11.721 1.979 0.1000 0.1403 -0.6409 6764TIP3 H185397 8.597 11.697 1.944 0.9071 -1.8673 -1.3734 6764TIP3 H285398 8.685 11.683 2.067 0.5918 -0.7116 -1.0075 6765TIP3 OH285399 8.187 2.341 4.314 0.2221 -0.6397 -0.4197 6765TIP3 H185400 8.190 2.283 4.390 3.0873 0.7928 0.7047 6765TIP3 H285401 8.144 2.420 4.347 -0.6798 -0.8614 -1.0193 6766TIP3 OH285402 10.971 4.434 13.060 -0.6978 0.7217 -0.2904 6766TIP3 H185403 11.062 4.408 13.078 -1.5066 -1.4354 1.0234 6766TIP3 H285404 10.957 4.511 13.116 0.3173 1.1069 -0.5413 6767TIP3 OH285405 3.173 2.434 13.638 -0.4222 0.5975 -0.0971 6767TIP3 H185406 3.095 2.433 13.582 -0.1199 3.5845 -0.7494 6767TIP3 H285407 3.212 2.520 13.623 4.0601 -1.3186 -1.2031 6768TIP3 OH285408 8.069 1.038 12.141 0.1870 -0.2923 0.3114 6768TIP3 H185409 8.100 1.103 12.204 1.1349 -0.1361 -0.2888 6768TIP3 H285410 8.111 1.063 12.059 0.5835 -1.6684 0.0638 6769TIP3 OH285411 7.947 10.528 11.032 -0.0250 -0.2133 0.2382 6769TIP3 H185412 7.901 10.606 11.000 0.8183 0.1156 -0.2087 6769TIP3 H285413 8.034 10.560 11.055 0.3332 -1.0308 0.0400 6770TIP3 OH285414 7.858 7.335 4.124 -0.4108 -0.2287 -0.7756 6770TIP3 H185415 7.870 7.273 4.053 -1.3025 1.1977 -2.2404 6770TIP3 H285416 7.887 7.419 4.088 0.9186 0.2236 1.1934 6771TIP3 OH285417 7.921 8.693 10.374 0.0044 -0.2795 -0.6800 6771TIP3 H185418 7.898 8.677 10.283 -0.9252 1.4668 -0.7879 6771TIP3 H285419 7.886 8.780 10.393 0.0762 -0.6505 1.3826 6772TIP3 OH285420 10.187 1.779 3.737 -0.1624 -0.7744 -0.4067 6772TIP3 H185421 10.207 1.873 3.747 -1.4931 -0.4410 -0.6981 6772TIP3 H285422 10.236 1.754 3.658 -2.6864 0.6422 -2.5946 6773TIP3 OH285423 4.809 5.399 11.766 -0.3116 0.3064 -0.0277 6773TIP3 H185424 4.905 5.397 11.771 -0.2901 0.3622 -0.3707 6773TIP3 H285425 4.780 5.329 11.824 -0.1040 1.0418 0.9943 6774TIP3 OH285426 2.549 11.518 12.323 0.4898 0.3095 0.2234 6774TIP3 H185427 2.461 11.544 12.298 0.6824 0.2433 -0.5470 6774TIP3 H285428 2.560 11.553 12.412 -0.3460 0.2091 0.3738 6775TIP3 OH285429 7.941 11.589 2.637 -0.1449 0.0287 -0.0791 6775TIP3 H185430 7.845 11.588 2.646 -0.0394 -1.8182 1.5364 6775TIP3 H285431 7.964 11.682 2.635 -1.9599 0.5176 -0.6484 6776TIP3 OH285432 0.343 6.650 9.439 -0.1635 -0.5444 -0.4961 6776TIP3 H185433 0.293 6.615 9.513 1.0363 -0.8279 0.1971 6776TIP3 H285434 0.285 6.717 9.401 -0.6493 -0.1312 0.9196 6777TIP3 OH285435 3.315 6.848 5.278 -0.9605 0.1573 -0.3514 6777TIP3 H185436 3.379 6.831 5.347 -0.5136 -1.7938 -1.1890 6777TIP3 H285437 3.351 6.922 5.229 0.2075 -0.3397 -0.2705 6778TIP3 OH285438 4.072 0.965 0.660 0.1568 0.2911 -0.4329 6778TIP3 H185439 4.116 1.019 0.595 0.2414 -0.3496 -0.9113 6778TIP3 H285440 4.118 0.882 0.657 -2.1797 -1.0562 -2.2410 6779TIP3 OH285441 10.963 11.679 5.423 -0.4158 0.2297 -0.2952 6779TIP3 H185442 10.877 11.648 5.452 -0.3442 -0.6311 -0.9782 6779TIP3 H285443 10.985 11.624 5.348 1.9750 -1.4921 1.4901 6780TIP3 OH285444 9.750 11.830 14.079 0.0861 -0.7625 0.4116 6780TIP3 H185445 9.809 11.804 14.008 -1.1015 -1.4291 -0.3775 6780TIP3 H285446 9.751 11.926 14.076 0.3641 -0.7770 -0.2552 6781TIP3 OH285447 2.615 2.976 5.427 0.6838 0.1052 -0.1708 6781TIP3 H185448 2.578 3.057 5.392 -0.5535 -1.5327 -3.0801 6781TIP3 H285449 2.559 2.955 5.502 -0.9312 0.4753 -1.2122 6782TIP3 OH285450 1.348 2.000 1.845 -0.3140 0.7314 0.3391 6782TIP3 H185451 1.284 1.944 1.889 -0.3545 -0.1913 -0.8549 6782TIP3 H285452 1.350 1.968 1.755 1.1696 1.3421 0.1340 6783TIP3 OH285453 7.304 7.969 10.223 -0.0081 -0.7438 -0.0471 6783TIP3 H185454 7.320 7.921 10.304 -0.3424 -1.8958 -0.6528 6783TIP3 H285455 7.390 7.979 10.183 0.1420 -0.2764 0.3861 6784TIP3 OH285456 4.168 2.273 9.038 0.1775 0.1612 -0.2628 6784TIP3 H185457 4.086 2.238 9.003 0.6000 -0.2381 -0.8693 6784TIP3 H285458 4.163 2.367 9.022 -0.1312 0.1304 -0.3513 6785TIP3 OH285459 11.898 8.699 0.865 -0.7949 0.2198 -0.2904 6785TIP3 H185460 11.889 8.617 0.914 1.0370 -1.4271 -2.5312 6785TIP3 H285461 11.809 8.718 0.833 -1.3508 -0.5197 0.7599 6786TIP3 OH285462 2.109 11.487 4.226 -0.5781 0.4439 -0.3711 6786TIP3 H185463 2.039 11.535 4.181 -1.1627 0.4917 0.5719 6786TIP3 H285464 2.099 11.511 4.318 -0.7607 -1.3218 0.1059 6787TIP3 OH285465 9.597 0.330 2.783 -0.6369 -0.0951 -0.3217 6787TIP3 H185466 9.602 0.286 2.698 0.6264 -0.7611 0.0780 6787TIP3 H285467 9.504 0.350 2.794 -0.7901 0.2907 -1.9888 6788TIP3 OH285468 11.273 9.864 5.478 -0.2951 -1.1406 -0.3010 6788TIP3 H185469 11.306 9.794 5.421 0.6554 -0.6548 -0.3528 6788TIP3 H285470 11.268 9.941 5.421 -0.0683 -0.8392 0.0872 6789TIP3 OH285471 7.854 2.527 0.128 0.4426 -0.2324 -0.0968 6789TIP3 H185472 7.882 2.436 0.118 1.0681 -0.0916 0.3255 6789TIP3 H285473 7.769 2.521 0.172 0.6110 -0.6054 0.1864 6790TIP3 OH285474 3.673 0.714 2.419 0.3337 0.2142 0.6772 6790TIP3 H185475 3.644 0.628 2.447 0.4261 -0.6853 -1.7882 6790TIP3 H285476 3.593 0.760 2.395 0.4789 -0.4541 -1.2555 6791TIP3 OH285477 2.409 2.154 13.413 0.0990 -0.1606 0.1338 6791TIP3 H185478 2.336 2.111 13.368 -1.1592 1.0714 0.9219 6791TIP3 H285479 2.370 2.230 13.456 1.3145 -0.9855 2.9171 6792TIP3 OH285480 3.203 6.929 13.700 -0.0493 -0.0889 0.8503 6792TIP3 H185481 3.239 6.974 13.623 0.0580 -1.2423 0.2093 6792TIP3 H285482 3.111 6.956 13.703 -0.8479 -2.2212 -1.4057 6793TIP3 OH285483 9.672 11.191 3.227 -1.1484 0.2573 -0.3198 6793TIP3 H185484 9.742 11.140 3.188 -1.1545 1.0436 -1.4083 6793TIP3 H285485 9.609 11.127 3.258 -1.3979 -0.4108 -2.0976 6794TIP3 OH285486 3.558 3.955 2.733 0.0829 0.2203 0.0231 6794TIP3 H185487 3.540 4.038 2.689 -0.5228 0.1884 0.2130 6794TIP3 H285488 3.638 3.973 2.783 -1.0849 1.3056 1.6172 6795TIP3 OH285489 1.418 0.060 2.818 -0.2636 0.2235 0.0038 6795TIP3 H185490 1.342 0.117 2.813 0.8364 1.9931 1.8150 6795TIP3 H285491 1.425 0.037 2.911 0.7808 -0.8052 -0.2984 6796TIP3 OH285492 8.009 2.509 4.402 0.1128 0.1665 0.8007 6796TIP3 H185493 7.929 2.465 4.373 0.1824 1.2299 -1.1695 6796TIP3 H285494 8.001 2.514 4.497 -1.0768 -1.7874 0.8577 6797TIP3 OH285495 7.212 1.130 2.971 0.4632 -0.1927 0.0489 6797TIP3 H185496 7.235 1.074 3.045 0.1806 -0.8468 -0.3450 6797TIP3 H285497 7.130 1.093 2.938 -0.1937 0.9931 0.3078 6798TIP3 OH285498 1.506 3.122 4.531 0.3081 0.3802 -0.2984 6798TIP3 H185499 1.412 3.140 4.530 0.6751 2.5598 -1.6302 6798TIP3 H285500 1.527 3.097 4.442 0.8554 -1.2299 0.2448 6799TIP3 OH285501 7.896 3.948 12.611 0.1729 0.3740 -0.1125 6799TIP3 H185502 7.811 3.913 12.583 0.6709 -0.4873 -0.5965 6799TIP3 H285503 7.920 4.010 12.542 0.3531 -0.0677 -0.4555 6800TIP3 OH285504 2.194 4.259 2.489 -1.0840 0.0696 -0.1219 6800TIP3 H185505 2.206 4.238 2.396 0.7547 0.5827 -0.0391 6800TIP3 H285506 2.203 4.175 2.534 -0.3958 0.0425 -0.2986 6801TIP3 OH285507 7.624 7.409 12.349 -0.2815 -0.4971 -0.1665 6801TIP3 H185508 7.607 7.347 12.279 0.0655 -0.1141 -0.5953 6801TIP3 H285509 7.716 7.433 12.339 -0.1780 -0.5621 0.5244 6802TIP3 OH285510 11.904 9.338 5.410 -0.7376 -0.1023 0.3769 6802TIP3 H185511 11.872 9.408 5.354 1.3502 2.1397 1.8084 6802TIP3 H285512 11.998 9.332 5.390 0.2610 1.2508 3.9004 6803TIP3 OH285513 0.444 3.874 12.793 -0.2794 0.7654 0.2373 6803TIP3 H185514 0.427 3.839 12.706 0.9299 0.8629 -0.0514 6803TIP3 H285515 0.357 3.884 12.832 -0.7578 -0.7789 -0.3569 6804TIP3 OH285516 4.656 2.382 10.730 -0.0821 -0.1030 0.3002 6804TIP3 H185517 4.560 2.383 10.735 -0.1552 2.1151 -0.3678 6804TIP3 H285518 4.684 2.414 10.816 0.1616 -2.0511 0.9982 6805TIP3 OH285519 1.833 3.049 11.314 -0.6864 0.0844 -0.0780 6805TIP3 H185520 1.924 3.023 11.327 -0.3419 1.8177 1.3784 6805TIP3 H285521 1.802 3.074 11.401 -2.9571 -1.5420 -0.3343 6806TIP3 OH285522 11.399 1.962 11.456 0.1154 -0.0510 0.8148 6806TIP3 H185523 11.342 2.000 11.523 2.3961 0.3470 2.6594 6806TIP3 H285524 11.434 2.037 11.408 -0.9695 -0.2996 -0.4180 6807TIP3 OH285525 5.093 2.255 3.199 -0.7779 -0.2412 -0.4589 6807TIP3 H185526 5.059 2.344 3.195 -1.0494 -0.3118 0.1199 6807TIP3 H285527 5.029 2.202 3.152 -0.5078 -0.1048 -0.9876 6808TIP3 OH285528 6.153 4.419 13.831 0.4003 -0.3514 0.0339 6808TIP3 H185529 6.241 4.382 13.830 0.4706 -0.2856 1.7238 6808TIP3 H285530 6.155 4.488 13.765 1.4892 -0.6362 -0.2371 6809TIP3 OH285531 8.331 4.148 11.299 -0.1590 0.1186 0.1231 6809TIP3 H185532 8.419 4.109 11.302 -0.5010 -0.6815 0.0847 6809TIP3 H285533 8.284 4.105 11.370 -0.7481 -0.0387 -0.3506 6810TIP3 OH285534 9.470 0.882 12.435 0.2052 0.7126 0.4289 6810TIP3 H185535 9.426 0.845 12.358 1.1059 1.6621 -0.5730 6810TIP3 H285536 9.556 0.841 12.436 0.5778 1.4648 0.3083 6811TIP3 OH285537 1.884 4.356 12.270 -0.2584 -0.4187 0.4094 6811TIP3 H185538 1.971 4.385 12.296 0.2047 -1.7634 0.4304 6811TIP3 H285539 1.893 4.333 12.177 -0.4564 -0.9957 0.5268 6812TIP3 OH285540 7.061 2.471 10.914 -0.1732 0.2379 0.0257 6812TIP3 H185541 7.017 2.402 10.865 0.3695 -0.7919 0.9327 6812TIP3 H285542 7.096 2.530 10.847 -1.8304 0.4134 -0.7365 6813TIP3 OH285543 5.896 9.905 13.878 0.4307 0.0170 0.2319 6813TIP3 H185544 5.982 9.898 13.836 1.4968 -0.0183 2.2752 6813TIP3 H285545 5.855 9.981 13.837 0.5587 -1.1530 -2.2026 6814TIP3 OH285546 10.754 6.909 4.277 -0.0360 0.1980 0.4069 6814TIP3 H185547 10.687 6.975 4.294 -0.0780 0.0169 0.9552 6814TIP3 H285548 10.733 6.837 4.336 0.4767 0.0216 0.3827 6815TIP3 OH285549 6.526 3.339 12.351 0.1374 -0.8922 0.1999 6815TIP3 H185550 6.436 3.334 12.319 0.1431 0.3688 -0.0705 6815TIP3 H285551 6.577 3.370 12.276 0.2146 1.7452 1.2469 6816TIP3 OH285552 11.556 4.489 3.109 0.2515 0.5420 -0.0894 6816TIP3 H185553 11.617 4.417 3.094 0.4288 0.5418 0.5756 6816TIP3 H285554 11.515 4.505 3.024 0.6414 0.0502 -0.3725 6817TIP3 OH285555 1.798 10.664 3.254 0.2694 0.2303 -0.0461 6817TIP3 H185556 1.764 10.655 3.343 -1.7609 1.7871 -0.5856 6817TIP3 H285557 1.731 10.625 3.198 0.8960 0.4430 -0.9757 6818TIP3 OH285558 2.252 9.128 10.275 -0.6157 0.0128 0.1258 6818TIP3 H185559 2.211 9.185 10.340 1.8719 -0.7746 2.5142 6818TIP3 H285560 2.181 9.071 10.246 -2.0074 0.9872 1.4449 6819TIP3 OH285561 11.994 1.008 10.401 0.4432 -0.3210 -0.0330 6819TIP3 H185562 12.016 0.953 10.476 -0.6252 -2.0663 -0.9214 6819TIP3 H285563 11.955 0.947 10.338 2.3487 0.8065 -2.4975 6820TIP3 OH285564 4.491 8.317 3.288 0.4986 0.2252 0.0668 6820TIP3 H185565 4.498 8.330 3.382 -0.2864 -1.0270 0.3159 6820TIP3 H285566 4.536 8.234 3.271 1.6637 1.0000 -0.8548 6821TIP3 OH285567 9.553 4.410 10.873 -0.1506 0.7065 0.2385 6821TIP3 H185568 9.492 4.351 10.916 -0.5338 1.3376 0.5675 6821TIP3 H285569 9.535 4.496 10.910 2.3314 0.6209 1.8934 6822TIP3 OH285570 10.212 1.643 11.220 -0.1867 -0.3270 0.5236 6822TIP3 H185571 10.119 1.661 11.205 0.0558 0.1781 -0.4691 6822TIP3 H285572 10.257 1.724 11.198 0.5477 -0.7422 0.4336 6823TIP3 OH285573 4.257 2.956 4.359 -0.0341 0.0908 0.7355 6823TIP3 H185574 4.222 2.915 4.280 0.4524 -0.9433 1.0396 6823TIP3 H285575 4.351 2.967 4.342 -0.1063 0.8270 0.7732 6824TIP3 OH285576 11.371 6.005 0.321 -0.5755 0.0720 -0.2546 6824TIP3 H185577 11.357 5.959 0.403 -1.6895 0.6010 -0.1262 6824TIP3 H285578 11.329 6.090 0.333 -1.8234 -0.2761 -1.7646 6825TIP3 OH285579 12.095 1.809 10.605 0.1412 -0.0925 0.0800 6825TIP3 H185580 12.118 1.889 10.557 0.8929 -0.7261 -0.6503 6825TIP3 H285581 12.004 1.791 10.579 -0.4233 1.1228 1.1241 6826TIP3 OH285582 4.879 6.951 12.454 0.3667 0.1480 -0.1520 6826TIP3 H185583 4.861 6.919 12.366 -0.4362 -1.0707 0.4254 6826TIP3 H285584 4.795 6.942 12.501 0.6808 1.1157 0.6438 6827TIP3 OH285585 1.782 5.915 11.415 -0.3664 -0.7876 0.0764 6827TIP3 H185586 1.817 5.880 11.497 -2.1598 -1.2853 0.6845 6827TIP3 H285587 1.811 6.006 11.413 1.1375 -1.2417 0.3987 6828TIP3 OH285588 7.068 9.222 1.886 0.3269 0.4273 0.1987 6828TIP3 H185589 7.028 9.166 1.953 1.9709 -1.9486 -0.6714 6828TIP3 H285590 7.076 9.307 1.929 -0.8164 -0.3829 2.1863 6829TIP3 OH285591 7.568 11.291 3.038 0.3620 -0.1326 -0.8510 6829TIP3 H185592 7.620 11.266 2.962 1.8890 0.9727 -0.2502 6829TIP3 H285593 7.585 11.385 3.048 -0.9679 0.0373 -0.0080 6830TIP3 OH285594 2.607 9.063 4.790 0.0383 0.0821 -0.2503 6830TIP3 H185595 2.679 9.036 4.847 0.2449 -2.0689 -1.4099 6830TIP3 H285596 2.544 9.106 4.848 -0.0343 -2.4927 1.7475 6831TIP3 OH285597 7.522 0.223 1.771 -0.2848 -0.6211 -0.4154 6831TIP3 H185598 7.507 0.140 1.816 0.6439 -0.2610 0.6235 6831TIP3 H285599 7.441 0.272 1.783 0.3307 -0.0575 2.0115 6832TIP3 OH285600 1.433 1.503 12.449 -0.1373 0.2215 -0.5863 6832TIP3 H185601 1.351 1.536 12.486 0.2136 0.7296 -0.2661 6832TIP3 H285602 1.448 1.557 12.371 -0.7941 -0.7446 -1.4114 6833TIP3 OH285603 8.065 10.225 4.524 0.2375 -0.5113 0.0372 6833TIP3 H185604 8.090 10.215 4.432 -0.0321 -0.1049 -0.0893 6833TIP3 H285605 8.074 10.319 4.541 0.0550 -0.5473 0.3534 6834TIP3 OH285606 2.427 9.791 3.474 0.4315 0.4965 0.1141 6834TIP3 H185607 2.434 9.775 3.380 -0.2999 0.1232 0.1151 6834TIP3 H285608 2.338 9.764 3.497 -0.1324 2.5364 0.5306 6835TIP3 OH285609 1.149 11.105 0.642 0.1102 0.2667 0.1519 6835TIP3 H185610 1.152 11.129 0.550 0.5972 -0.4789 -0.0403 6835TIP3 H285611 1.221 11.154 0.682 1.0867 -0.7878 -0.2344 6836TIP3 OH285612 1.979 10.611 11.646 -0.4102 -0.8013 -0.1801 6836TIP3 H185613 1.944 10.523 11.662 -1.4363 -0.6902 -1.6236 6836TIP3 H285614 1.987 10.650 11.733 0.8630 -2.5970 0.5746 6837TIP3 OH285615 5.407 12.234 9.768 0.3268 -0.0046 0.2586 6837TIP3 H185616 5.463 0.044 9.734 1.9451 -0.9840 0.7809 6837TIP3 H285617 5.401 12.251 9.862 2.2506 -1.4872 0.7219 6838TIP3 OH285618 10.604 2.136 11.103 -0.4110 -0.9412 0.3204 6838TIP3 H185619 10.667 2.100 11.041 -0.8018 -0.9079 -0.0953 6838TIP3 H285620 10.640 2.112 11.189 0.7337 -0.0005 0.1336 6839TIP3 OH285621 7.852 3.801 3.250 -0.2107 -1.2870 0.3388 6839TIP3 H185622 7.946 3.786 3.257 -0.3456 -2.5141 -0.3323 6839TIP3 H285623 7.827 3.833 3.337 1.2240 1.5621 -0.1916 6840TIP3 OH285624 1.673 8.972 1.965 0.2939 0.3718 0.0224 6840TIP3 H185625 1.591 8.960 1.917 0.3134 -3.4615 0.6093 6840TIP3 H285626 1.649 9.025 2.041 -1.0730 1.3600 -1.0629 6841TIP3 OH285627 1.542 6.915 11.457 -0.3050 0.0988 0.3441 6841TIP3 H185628 1.566 6.970 11.382 -2.4019 2.3987 1.1958 6841TIP3 H285629 1.579 6.829 11.437 -0.2548 0.7589 -3.0246 6842TIP3 OH285630 6.973 7.929 10.056 0.6480 0.2448 0.7724 6842TIP3 H185631 6.978 7.910 10.150 -2.1116 1.4469 1.2414 6842TIP3 H285632 6.994 8.022 10.049 1.7127 -0.0309 0.0541 6843TIP3 OH285633 6.076 7.916 2.770 -0.5223 0.0758 -0.1255 6843TIP3 H185634 6.094 7.970 2.693 0.0175 -0.5500 -0.4359 6843TIP3 H285635 6.139 7.946 2.836 -0.0270 -0.3844 -0.3941 6844TIP3 OH285636 1.105 9.502 0.344 -0.1123 -0.1250 0.2844 6844TIP3 H185637 1.127 9.590 0.315 -0.2651 0.2572 1.2965 6844TIP3 H285638 1.157 9.445 0.288 3.0774 0.7118 2.1408 6845TIP3 OH285639 6.582 2.105 14.071 0.7708 -0.1936 0.3885 6845TIP3 H185640 6.593 2.138 13.981 -0.1774 0.1850 0.3986 6845TIP3 H285641 6.612 2.177 14.126 -0.1486 0.1999 0.3908 6846TIP3 OH285642 10.179 1.436 2.535 0.3580 0.1513 -0.5413 6846TIP3 H185643 10.246 1.482 2.484 1.7739 -0.1634 0.9240 6846TIP3 H285644 10.228 1.370 2.584 -1.2497 -1.0510 -0.4806 6847TIP3 OH285645 11.195 8.513 13.192 0.1217 -0.7928 -0.1511 6847TIP3 H185646 11.188 8.510 13.287 -0.4712 0.1296 -0.1512 6847TIP3 H285647 11.143 8.590 13.167 1.2696 -0.3128 -1.1198 6848TIP3 OH285648 8.132 2.706 13.734 -0.8352 -0.4015 -0.3553 6848TIP3 H185649 8.127 2.614 13.709 0.2536 -1.0939 1.6761 6848TIP3 H285650 8.069 2.714 13.806 0.4697 -0.0795 0.7858 6849TIP3 OH285651 0.788 8.515 14.158 -0.6686 -0.8457 -1.0804 6849TIP3 H185652 0.757 8.427 14.134 -0.4942 -0.7281 -1.7311 6849TIP3 H285653 0.883 8.511 14.147 -0.4999 -0.9715 0.1826 6850TIP3 OH285654 0.628 2.891 11.672 -0.2207 0.3986 -0.1080 6850TIP3 H185655 0.535 2.877 11.687 -0.1112 -0.2800 -0.0488 6850TIP3 H285656 0.665 2.902 11.760 -0.1160 -0.1635 -0.0797 6851TIP3 OH285657 2.568 0.109 12.399 0.2015 -0.0179 0.5472 6851TIP3 H185658 2.524 0.026 12.378 2.1289 -1.0328 0.3189 6851TIP3 H285659 2.610 0.135 12.317 -0.1840 1.0888 0.6815 6852TIP3 OH285660 1.001 8.653 11.066 0.3771 0.2272 0.3553 6852TIP3 H185661 0.994 8.635 10.972 -2.4334 -1.0443 0.7068 6852TIP3 H285662 1.092 8.680 11.079 1.3333 -1.3163 -2.4209 6853TIP3 OH285663 4.010 1.089 3.335 0.3849 -0.0920 0.3382 6853TIP3 H185664 3.916 1.105 3.337 0.3789 -0.1674 1.1480 6853TIP3 H285665 4.042 1.124 3.418 0.9236 -0.9598 0.5146 6854TIP3 OH285666 5.970 4.253 11.374 -0.7140 -0.0987 0.1258 6854TIP3 H185667 5.933 4.293 11.453 1.1168 0.3643 0.7909 6854TIP3 H285668 6.052 4.299 11.360 -0.0164 -1.5770 -0.8823 6855TIP3 OH285669 11.527 10.897 4.180 0.6124 -0.0822 0.5562 6855TIP3 H185670 11.544 10.974 4.234 0.0688 0.7451 -0.4042 6855TIP3 H285671 11.503 10.933 4.094 -3.2733 -1.1363 0.9938 6856TIP3 OH285672 6.982 3.017 2.771 -0.3609 -0.4559 -0.5485 6856TIP3 H185673 7.075 2.991 2.771 -0.2759 -0.2678 0.9684 6856TIP3 H285674 6.980 3.096 2.826 -1.4910 -0.7343 -0.1758 6857TIP3 OH285675 2.157 5.364 2.007 -0.1486 0.0756 0.0878 6857TIP3 H185676 2.117 5.329 1.927 -1.0757 0.7393 0.2368 6857TIP3 H285677 2.168 5.457 1.990 1.3008 -0.0713 0.0939 6858TIP3 OH285678 10.652 9.160 0.691 -0.0544 0.2454 -0.6615 6858TIP3 H185679 10.653 9.209 0.609 -0.2959 -0.5081 -1.1234 6858TIP3 H285680 10.740 9.172 0.727 1.4676 -2.6750 -3.0284 6859TIP3 OH285681 8.409 9.115 1.741 -0.3510 0.2399 0.0285 6859TIP3 H185682 8.377 9.195 1.783 -2.6249 -1.6065 2.1849 6859TIP3 H285683 8.501 9.109 1.768 0.2464 2.6312 -1.1739 6860TIP3 OH285684 3.692 11.755 1.090 0.2676 0.2319 -0.0665 6860TIP3 H185685 3.788 11.760 1.086 0.2968 -0.5647 -0.7415 6860TIP3 H285686 3.664 11.843 1.112 1.0885 0.8957 -1.5062 6861TIP3 OH285687 4.680 11.013 12.233 0.1930 -0.6387 -0.4893 6861TIP3 H185688 4.624 11.015 12.155 -1.5383 -1.0243 0.6832 6861TIP3 H285689 4.754 10.958 12.207 1.0733 1.4148 -2.7124 6862TIP3 OH285690 4.840 10.528 14.196 0.1152 0.1586 -0.6196 6862TIP3 H185691 4.910 10.465 14.211 0.8185 0.7480 -1.3182 6862TIP3 H285692 4.863 10.603 0.019 -0.7168 -0.1846 0.2118 6863TIP3 OH285693 12.006 6.487 0.822 0.3999 -1.2441 -0.0851 6863TIP3 H185694 12.054 6.486 0.739 -0.3350 -0.5128 -0.5312 6863TIP3 H285695 11.928 6.540 0.804 0.7792 -0.1197 1.3696 6864TIP3 OH285696 2.531 5.984 1.018 0.0328 -0.1963 -0.1236 6864TIP3 H185697 2.440 6.004 1.040 -0.2510 0.2276 -1.5776 6864TIP3 H285698 2.578 6.065 1.039 0.0962 -0.4285 0.6657 6865TIP3 OH285699 6.326 8.790 13.695 0.0291 -0.1788 0.8340 6865TIP3 H185700 6.315 8.884 13.679 -2.7354 -0.5477 -0.1246 6865TIP3 H285701 6.290 8.776 13.783 -0.5551 -0.4506 0.5604 6866TIP3 OH285702 6.186 5.576 1.662 0.4098 0.4117 0.2873 6866TIP3 H185703 6.160 5.484 1.661 -1.0694 0.8180 -0.3198 6866TIP3 H285704 6.187 5.600 1.755 0.1301 -0.0402 0.4071 6867TIP3 OH285705 11.309 10.770 2.292 -0.1613 -0.3024 -0.0330 6867TIP3 H185706 11.311 10.681 2.325 -3.1851 0.4613 2.8579 6867TIP3 H285707 11.370 10.818 2.348 -0.3946 -0.1609 0.1052 6868TIP3 OH285708 5.995 6.555 2.592 -0.2016 -0.5745 -0.2123 6868TIP3 H185709 5.953 6.579 2.674 0.3867 -1.6248 0.4122 6868TIP3 H285710 6.032 6.637 2.559 -0.0908 -0.2153 0.7714 6869TIP3 OH285711 5.233 5.447 11.305 1.0951 0.4139 -0.2152 6869TIP3 H185712 5.303 5.410 11.359 1.2283 1.5666 0.4287 6869TIP3 H285713 5.259 5.538 11.291 0.1051 0.6447 -0.6237 6870TIP3 OH285714 2.486 3.302 10.666 -0.0737 0.4646 -0.7848 6870TIP3 H185715 2.503 3.312 10.760 -2.1232 0.8421 -0.3968 6870TIP3 H285716 2.519 3.215 10.645 -0.2128 0.0944 0.4553 6871TIP3 OH285717 3.699 10.114 0.514 -0.4956 -0.0581 -0.0812 6871TIP3 H185718 3.712 10.112 0.419 0.3246 -2.2400 0.0116 6871TIP3 H285719 3.605 10.124 0.525 -0.3669 3.8308 -0.9903 6872TIP3 OH285720 9.759 5.351 4.295 -0.5384 0.2084 0.0128 6872TIP3 H185721 9.671 5.321 4.272 -0.2633 -0.2321 -0.4629 6872TIP3 H285722 9.785 5.407 4.222 -0.6642 0.8344 0.4404 6873TIP3 OH285723 11.501 6.555 5.165 -0.2362 0.3226 -0.2362 6873TIP3 H185724 11.421 6.552 5.217 -1.1563 -1.8444 -1.6245 6873TIP3 H285725 11.472 6.541 5.075 1.6877 -0.5668 -0.7739 6874TIP3 OH285726 5.843 7.706 4.874 -0.1244 0.0500 -0.9952 6874TIP3 H185727 5.829 7.615 4.900 0.2688 0.1222 -0.5195 6874TIP3 H285728 5.766 7.752 4.907 1.2392 0.5128 1.9503 6875TIP3 OH285729 0.796 5.619 5.124 -0.1818 -0.4410 0.1872 6875TIP3 H185730 0.838 5.535 5.139 0.3305 -0.1599 0.3507 6875TIP3 H285731 0.852 5.682 5.170 -1.1231 -0.1328 0.9469 6876TIP3 OH285732 1.548 5.043 10.400 -0.4182 -0.2032 0.4918 6876TIP3 H185733 1.587 5.014 10.317 0.4335 1.1980 0.3551 6876TIP3 H285734 1.567 4.972 10.461 -2.0745 -1.7949 -0.7368 6877TIP3 OH285735 4.645 8.869 13.452 -0.0892 0.1565 0.2266 6877TIP3 H185736 4.568 8.881 13.508 -0.5405 0.2998 -0.4105 6877TIP3 H285737 4.663 8.956 13.418 1.4428 0.4719 1.7436 6878TIP3 OH285738 2.887 3.331 4.055 -0.1190 0.4689 -0.0912 6878TIP3 H185739 2.885 3.418 4.015 0.9247 0.2199 -0.7502 6878TIP3 H285740 2.913 3.346 4.145 -0.4932 0.8855 -0.0503 6879TIP3 OH285741 0.489 4.753 3.112 -0.0034 -0.3232 0.5177 6879TIP3 H185742 0.583 4.759 3.098 0.1164 -0.4247 1.2297 6879TIP3 H285743 0.479 4.686 3.180 -0.4154 1.2823 2.1217 6880TIP3 OH285744 2.182 1.441 0.882 0.3935 -0.1151 -0.1512 6880TIP3 H185745 2.172 1.504 0.954 1.2242 -0.5282 0.3456 6880TIP3 H285746 2.249 1.479 0.826 1.7399 -1.0793 0.7644 6881TIP3 OH285747 7.675 1.245 0.659 0.1805 1.1290 -0.1620 6881TIP3 H185748 7.701 1.309 0.725 1.4521 -0.3186 0.7980 6881TIP3 H285749 7.757 1.216 0.619 -0.4891 1.1718 -1.6474 6882TIP3 OH285750 3.336 4.991 11.919 -0.2164 -0.2833 -1.1006 6882TIP3 H185751 3.379 4.908 11.940 -0.8813 -0.3428 0.1299 6882TIP3 H285752 3.246 4.981 11.950 0.3277 1.7863 1.5989 6883TIP3 OH285753 3.893 11.298 1.376 0.4738 -0.1666 0.2625 6883TIP3 H185754 3.943 11.281 1.456 0.7045 2.2445 0.7039 6883TIP3 H285755 3.809 11.254 1.391 1.4444 -2.0047 0.6393 6884TIP3 OH285756 7.187 0.227 3.945 0.5654 0.7216 -0.0328 6884TIP3 H185757 7.138 0.217 4.026 1.0965 -0.3714 0.1809 6884TIP3 H285758 7.122 0.218 3.876 0.3600 -0.0991 0.2575 6885TIP3 OH285759 0.194 0.621 12.655 -0.3550 0.4809 0.6298 6885TIP3 H185760 0.153 0.639 12.739 -0.3819 -0.2736 0.7873 6885TIP3 H285761 0.258 0.552 12.673 0.1004 0.7699 0.1535 6886TIP3 OH285762 2.228 2.212 4.516 0.7331 0.0442 0.3023 6886TIP3 H185763 2.221 2.265 4.437 -2.4663 -1.1933 -0.3986 6886TIP3 H285764 2.266 2.130 4.488 -2.0979 -1.1043 -0.4835 6887TIP3 OH285765 11.046 7.712 0.838 -0.0782 0.2471 0.7416 6887TIP3 H185766 11.063 7.624 0.806 -0.9551 0.1867 0.4313 6887TIP3 H285767 11.044 7.766 0.759 -2.5814 0.0473 0.6077 6888TIP3 OH285768 7.253 0.526 11.279 -0.4709 0.3613 0.0552 6888TIP3 H185769 7.303 0.495 11.354 -0.3765 -2.6216 -1.1059 6888TIP3 H285770 7.175 0.567 11.317 1.0455 1.7676 1.7871 6889TIP3 OH285771 12.254 9.695 10.929 0.4428 -0.1561 -0.1628 6889TIP3 H185772 12.172 9.703 10.881 1.0942 2.3289 -1.0321 6889TIP3 H285773 0.053 9.654 10.867 -0.1834 -2.4270 0.6369 6890TIP3 OH285774 6.353 2.005 10.601 0.3720 -0.1689 0.0822 6890TIP3 H185775 6.347 1.926 10.655 -0.2523 -0.4391 -0.3725 6890TIP3 H285776 6.263 2.035 10.593 0.6698 0.9747 0.7930 6891TIP3 OH285777 7.761 11.704 0.831 -0.1580 0.6187 -0.3620 6891TIP3 H185778 7.713 11.627 0.799 1.2784 -0.5528 0.1849 6891TIP3 H285779 7.852 11.677 0.831 0.3641 2.2902 0.0144 6892TIP3 OH285780 5.300 8.527 1.383 -0.0402 0.0043 0.7547 6892TIP3 H185781 5.379 8.474 1.398 0.6089 0.0390 -2.0456 6892TIP3 H285782 5.273 8.506 1.294 -3.0149 0.3274 1.4706 6893TIP3 OH285783 4.889 9.477 3.540 0.5044 0.1265 0.1186 6893TIP3 H185784 4.907 9.468 3.633 1.1483 -1.5105 -0.1288 6893TIP3 H285785 4.817 9.417 3.522 1.7114 -1.1121 -0.7778 6894TIP3 OH285786 8.133 3.142 4.791 -0.5709 -0.0127 0.2726 6894TIP3 H185787 8.212 3.091 4.806 -0.1100 0.9355 1.2478 6894TIP3 H285788 8.082 3.131 4.871 -0.5951 0.7846 0.3796 6895TIP3 OH285789 2.978 0.917 9.432 0.1016 0.0582 0.0282 6895TIP3 H185790 3.003 0.853 9.365 0.6353 0.8817 -0.5735 6895TIP3 H285791 2.929 0.984 9.384 0.3360 0.5689 0.4929 6896TIP3 OH285792 2.533 0.036 1.660 0.3305 0.5818 -0.3211 6896TIP3 H185793 2.518 0.007 1.570 -1.6644 -2.0132 0.7298 6896TIP3 H285794 2.462 0.098 1.678 -1.7545 -1.8815 0.5722 6897TIP3 OH285795 7.983 7.442 13.897 0.2105 0.1249 0.2482 6897TIP3 H185796 7.898 7.399 13.911 -0.6851 1.8281 0.3276 6897TIP3 H285797 8.038 7.375 13.856 -1.7744 -0.4571 -1.6485 6898TIP3 OH285798 1.014 10.628 0.305 0.2799 0.1840 -0.2370 6898TIP3 H185799 1.025 10.618 0.210 0.8299 1.6928 -0.3529 6898TIP3 H285800 0.925 10.661 0.315 0.4668 0.7203 -0.2965 6899TIP3 OH285801 2.261 5.461 0.568 -1.0597 -0.5037 -0.1742 6899TIP3 H185802 2.247 5.388 0.628 0.1154 -2.0146 -1.5982 6899TIP3 H285803 2.341 5.502 0.599 -1.5386 -0.0226 0.4363 6900TIP3 OH285804 0.168 9.117 13.325 -0.0991 -0.1167 0.5863 6900TIP3 H185805 0.224 9.092 13.398 -0.2601 -0.9670 0.4286 6900TIP3 H285806 0.142 9.207 13.345 0.6075 -0.0170 1.0985 6901TIP3 OH285807 1.331 6.652 14.134 0.0769 -0.0961 -0.2949 6901TIP3 H185808 1.288 6.720 14.185 -1.6137 -0.4178 -1.2114 6901TIP3 H285809 1.394 6.699 14.079 1.2935 0.3394 1.3899 6902TIP3 OH285810 9.856 0.784 9.323 -0.0901 0.2325 -0.0850 6902TIP3 H185811 9.901 0.787 9.239 2.3003 1.1511 1.1543 6902TIP3 H285812 9.867 0.694 9.353 -1.9989 -0.4393 -1.2204 6903TIP3 OH285813 9.682 2.836 11.860 -0.2088 0.1873 0.2031 6903TIP3 H185814 9.731 2.767 11.818 -0.3249 0.3965 -0.2853 6903TIP3 H285815 9.597 2.837 11.815 -1.0327 -0.7935 1.6438 6904TIP3 OH285816 3.604 2.231 11.944 0.6277 -0.2871 -0.3107 6904TIP3 H185817 3.511 2.208 11.951 -0.0526 2.4064 0.4580 6904TIP3 H285818 3.643 2.157 11.897 -1.9066 -1.4384 -0.7677 6905TIP3 OH285819 0.236 2.137 0.176 0.4313 -0.2224 0.6390 6905TIP3 H185820 0.305 2.073 0.197 0.3757 0.1861 2.2083 6905TIP3 H285821 0.189 2.149 0.259 -1.8564 -0.8351 -0.4756 6906TIP3 OH285822 0.592 7.355 12.541 0.3772 0.3862 -0.1113 6906TIP3 H185823 0.564 7.278 12.590 2.0200 0.7292 1.4448 6906TIP3 H285824 0.543 7.428 12.580 -1.0235 0.2233 -1.4490 6907TIP3 OH285825 6.077 9.983 4.677 -0.0812 -0.1667 -0.0247 6907TIP3 H185826 6.109 9.922 4.611 1.6997 1.0638 -0.3587 6907TIP3 H285827 5.984 9.994 4.656 0.3675 -0.0158 -2.1835 6908TIP3 OH285828 0.978 9.125 14.115 0.1707 -0.0090 0.1548 6908TIP3 H185829 0.976 9.184 14.190 -0.7404 -1.5714 1.4544 6908TIP3 H285830 0.885 9.110 14.094 0.2498 -2.2537 1.0320 6909TIP3 OH285831 5.039 9.003 12.213 0.1902 -0.2751 0.2401 6909TIP3 H185832 4.981 9.079 12.219 -1.2025 -1.2909 0.4299 6909TIP3 H285833 5.112 9.032 12.159 -1.1140 0.7335 -1.0861 6910TIP3 OH285834 3.056 1.138 10.650 -0.3015 0.1181 -0.4627 6910TIP3 H185835 3.106 1.066 10.612 -2.3369 -1.5037 -0.2623 6910TIP3 H285836 3.013 1.180 10.575 0.9840 1.2610 -0.5943 6911TIP3 OH285837 3.615 6.382 7.092 -0.3317 0.1418 0.1996 6911TIP3 H185838 3.639 6.449 7.156 -1.3787 -0.3376 1.1013 6911TIP3 H285839 3.689 6.321 7.093 0.8346 1.4455 -0.9314 6912TIP3 OH285840 0.860 11.332 10.970 -0.0766 0.4829 -0.0407 6912TIP3 H185841 0.808 11.401 10.929 -0.7881 -0.8165 -1.4281 6912TIP3 H285842 0.918 11.378 11.030 1.2697 2.5945 -2.7123 6913TIP3 OH285843 1.435 6.996 13.205 0.5900 0.2952 0.1721 6913TIP3 H185844 1.388 7.008 13.122 0.2928 1.4863 0.4875 6913TIP3 H285845 1.417 7.076 13.254 2.9120 0.8209 0.3210 6914TIP3 OH285846 4.218 4.328 0.067 -0.2435 0.0488 0.3788 6914TIP3 H185847 4.272 4.310 0.144 0.9216 0.4369 -0.3270 6914TIP3 H285848 4.187 4.242 0.038 0.7023 -0.2731 0.2972 6915TIP3 OH285849 8.592 7.102 12.286 -0.0836 0.0531 -0.1670 6915TIP3 H185850 8.504 7.084 12.252 -0.5088 -1.8737 1.7238 6915TIP3 H285851 8.641 7.022 12.269 0.4400 0.0361 1.2386 6916TIP3 OH285852 0.822 3.147 0.211 -0.3293 0.5233 -0.0699 6916TIP3 H185853 0.750 3.156 0.150 -0.2925 0.9255 -0.0573 6916TIP3 H285854 0.865 3.232 0.210 -0.2633 0.4989 0.4309 6917TIP3 OH285855 4.522 0.560 4.739 -0.5166 0.0795 0.2507 6917TIP3 H185856 4.571 0.549 4.657 0.1012 -0.7399 0.7083 6917TIP3 H285857 4.559 0.639 4.778 -1.1949 0.7895 -0.5042 6918TIP3 OH285858 0.681 11.907 4.490 0.7756 0.1406 -0.2083 6918TIP3 H185859 0.704 12.000 4.493 -0.1010 0.3709 -0.4139 6918TIP3 H285860 0.590 11.906 4.460 1.0078 -0.8226 -0.8982 6919TIP3 OH285861 2.670 6.060 13.406 0.3568 -0.0849 -0.3710 6919TIP3 H185862 2.599 6.122 13.390 -0.2145 -0.5366 0.3549 6919TIP3 H285863 2.717 6.096 13.481 0.7491 0.0794 -0.6910 6920TIP3 OH285864 8.160 7.148 12.710 -0.6041 0.1346 -0.3737 6920TIP3 H185865 8.179 7.055 12.699 -2.8047 -0.2453 -1.6681 6920TIP3 H285866 8.197 7.171 12.795 0.2890 -1.8233 -0.1845 6921TIP3 OH285867 5.877 6.558 1.245 -0.0151 -0.4310 0.0213 6921TIP3 H185868 5.921 6.637 1.278 1.2701 -1.5841 1.1938 6921TIP3 H285869 5.824 6.589 1.172 0.1816 1.5748 0.6700 6922TIP3 OH285870 6.030 8.915 10.365 -0.0572 -0.5751 0.0186 6922TIP3 H185871 6.039 8.996 10.315 0.1274 -1.0228 -0.6894 6922TIP3 H285872 6.090 8.926 10.439 -1.5578 0.7892 1.1025 6923TIP3 OH285873 1.028 4.918 3.335 0.0558 0.0747 -0.3313 6923TIP3 H185874 1.092 4.970 3.288 -2.4312 1.5938 -2.3426 6923TIP3 H285875 0.979 4.981 3.389 -0.7558 -0.7393 -0.0790 6924TIP3 OH285876 3.829 2.815 9.632 0.6441 -0.5839 -0.9866 6924TIP3 H185877 3.775 2.745 9.669 0.2242 1.1762 2.0707 6924TIP3 H285878 3.895 2.832 9.699 0.5361 2.1168 -1.4577 6925TIP3 OH285879 2.302 10.182 13.759 -0.5740 -0.1430 0.1189 6925TIP3 H185880 2.270 10.187 13.849 1.6470 1.7102 0.9177 6925TIP3 H285881 2.281 10.093 13.730 2.0670 -2.2753 3.9086 6926TIP3 OH285882 3.869 1.904 1.607 -0.1549 -0.3685 0.2765 6926TIP3 H185883 3.882 1.972 1.541 0.3580 -1.5571 -0.8763 6926TIP3 H285884 3.902 1.943 1.688 0.8335 0.4999 -0.5140 6927TIP3 OH285885 1.140 3.506 10.339 -0.1452 0.1691 -0.1737 6927TIP3 H185886 1.200 3.499 10.413 -0.7410 0.9985 0.3975 6927TIP3 H285887 1.197 3.515 10.262 0.4688 0.8923 0.3526 6928TIP3 OH285888 10.022 0.896 13.402 -0.0067 -0.3931 -0.0327 6928TIP3 H185889 9.932 0.877 13.376 0.5588 -1.0744 -1.6293 6928TIP3 H285890 10.058 0.811 13.427 1.1508 -0.7710 -2.6885 6929TIP3 OH285891 1.874 1.123 13.158 0.4921 -0.0928 0.3070 6929TIP3 H185892 1.966 1.100 13.144 0.2377 -0.1568 -1.4097 6929TIP3 H285893 1.865 1.211 13.123 -0.2194 -0.3073 -0.0705 6930TIP3 OH285894 5.051 11.504 1.764 -0.6238 -0.4344 0.1729 6930TIP3 H185895 4.985 11.515 1.832 0.3882 0.7642 1.0127 6930TIP3 H285896 5.135 11.512 1.810 0.0921 0.1017 -1.1619 6931TIP3 OH285897 7.441 5.549 14.064 0.1108 -0.0260 -0.3755 6931TIP3 H185898 7.461 5.586 13.978 -3.9700 2.6115 -0.4589 6931TIP3 H285899 7.478 5.611 14.127 0.5614 -0.3875 -0.2789 6932TIP3 OH285900 10.534 5.636 0.895 -0.1221 0.0048 0.6139 6932TIP3 H185901 10.552 5.596 0.810 1.7232 1.8008 0.0609 6932TIP3 H285902 10.447 5.674 0.886 0.0491 0.1642 -0.5094 6933TIP3 OH285903 10.537 8.336 8.273 0.4004 0.2858 0.2544 6933TIP3 H185904 10.448 8.306 8.293 0.0007 1.5012 0.3961 6933TIP3 H285905 10.525 8.408 8.211 1.1995 1.1404 1.0408 6934TIP3 OH285906 6.595 8.087 12.280 0.6973 -0.3336 0.6243 6934TIP3 H185907 6.616 8.009 12.332 1.1216 -0.0589 0.8693 6934TIP3 H285908 6.630 8.160 12.330 -1.1657 0.2009 1.2187 6935TIP3 OH285909 10.003 9.193 5.270 0.1044 -0.1209 -0.2772 6935TIP3 H185910 10.042 9.235 5.194 -2.4461 -0.5972 -1.9542 6935TIP3 H285911 10.062 9.215 5.342 3.1528 -0.4712 -2.4866 6936TIP3 OH285912 1.822 5.413 2.090 -0.5785 0.5149 0.3434 6936TIP3 H185913 1.844 5.328 2.128 0.6566 -0.5766 -2.5989 6936TIP3 H285914 1.868 5.476 2.145 -1.6951 -0.6070 2.7257 6937TIP3 OH285915 0.117 2.677 11.852 -0.3038 0.3087 0.3211 6937TIP3 H185916 0.063 2.690 11.774 -0.9131 0.2294 0.7246 6937TIP3 H285917 0.133 2.582 11.854 1.3917 0.5128 -0.7977 6938TIP3 OH285918 11.168 9.051 10.798 -0.0133 -0.2945 -0.0197 6938TIP3 H185919 11.217 9.038 10.880 -1.7163 0.5006 1.2059 6938TIP3 H285920 11.081 9.017 10.818 -0.4250 -0.2011 -1.5814 6939TIP3 OH285921 8.659 11.260 14.170 -0.1420 -0.4636 0.1963 6939TIP3 H185922 8.705 11.327 14.219 -0.5608 0.1393 -0.2280 6939TIP3 H285923 8.578 11.301 14.142 0.4713 -0.4587 -1.7794 6940TIP3 OH285924 3.716 8.900 12.016 -0.0381 -0.5928 0.5002 6940TIP3 H185925 3.773 8.884 12.091 0.9976 -0.7950 -0.3069 6940TIP3 H285926 3.682 8.814 11.992 0.9917 -0.8019 -0.2961 6941TIP3 OH285927 7.493 11.014 11.526 -0.4098 0.0137 -0.1601 6941TIP3 H185928 7.410 11.025 11.573 -1.5589 -1.2109 -1.8301 6941TIP3 H285929 7.468 10.984 11.439 1.8068 -0.4690 -0.6841 6942TIP3 OH285930 9.778 8.714 11.550 0.0919 0.3412 0.5411 6942TIP3 H185931 9.842 8.774 11.510 -0.6678 1.1579 0.5175 6942TIP3 H285932 9.756 8.756 11.633 -1.7845 1.0517 -0.2606 6943TIP3 OH285933 11.758 2.274 2.927 0.5045 -0.0116 0.8978 6943TIP3 H185934 11.818 2.309 2.861 -0.7348 0.3411 -0.1086 6943TIP3 H285935 11.812 2.258 3.004 1.7119 1.1055 0.3246 6944TIP3 OH285936 5.872 11.863 10.668 -0.2007 0.5596 0.0489 6944TIP3 H185937 5.784 11.825 10.663 0.4949 -1.2019 0.2614 6944TIP3 H285938 5.921 11.801 10.722 1.6963 0.4314 -1.7168 6945TIP3 OH285939 4.887 2.947 1.590 -0.2084 -0.3089 0.3810 6945TIP3 H185940 4.948 3.017 1.569 0.2590 -0.5608 0.8709 6945TIP3 H285941 4.932 2.895 1.657 -0.8142 -0.6998 0.4949 6946TIP3 OH285942 8.206 6.026 13.823 -0.8650 -0.3780 0.3966 6946TIP3 H185943 8.186 5.949 13.876 -1.0958 -0.2324 0.5249 6946TIP3 H285944 8.125 6.044 13.775 -0.1384 -1.5354 -1.3297 6947TIP3 OH285945 2.067 4.945 1.136 -0.3549 0.3395 -0.1970 6947TIP3 H185946 2.130 4.892 1.086 0.5158 -0.4393 1.6534 6947TIP3 H285947 2.100 5.035 1.128 0.3966 0.0777 -0.1287 6948TIP3 OH285948 2.824 8.341 0.515 -0.4221 0.3991 -0.0373 6948TIP3 H185949 2.912 8.305 0.523 -0.5440 0.4233 1.6000 6948TIP3 H285950 2.773 8.295 0.582 -1.9448 -0.3976 -1.6523 6949TIP3 OH285951 8.350 9.621 12.665 0.4594 0.2079 -0.1905 6949TIP3 H185952 8.421 9.592 12.721 0.2976 1.1921 0.5526 6949TIP3 H285953 8.358 9.567 12.586 0.8951 -0.9591 0.6276 6950TIP3 OH285954 4.696 1.534 2.773 -0.6726 0.5017 -0.1006 6950TIP3 H185955 4.669 1.610 2.722 -1.2225 0.2870 -0.1423 6950TIP3 H285956 4.789 1.548 2.792 -0.6794 0.9915 -0.4361 6951TIP3 OH285957 2.180 10.176 4.872 -0.3535 0.3620 -0.1049 6951TIP3 H185958 2.226 10.174 4.956 0.5593 -1.1202 -0.6033 6951TIP3 H285959 2.116 10.246 4.882 -1.5198 -0.9146 2.4710 6952TIP3 OH285960 2.105 8.300 0.115 0.4423 0.0656 -0.4962 6952TIP3 H185961 2.099 8.212 0.152 1.4888 -0.2252 -0.9899 6952TIP3 H285962 2.117 8.286 0.021 0.4728 0.7376 -0.5982 6953TIP3 OH285963 6.380 6.964 13.053 0.0210 0.0066 -0.0863 6953TIP3 H185964 6.302 7.011 13.022 -0.4379 -0.8810 -0.3046 6953TIP3 H285965 6.399 6.900 12.984 2.3312 1.6851 -1.1550 6954TIP3 OH285966 5.114 0.144 1.055 0.4777 0.0666 -0.0788 6954TIP3 H185967 5.025 0.124 1.027 -0.1221 0.4064 1.4862 6954TIP3 H285968 5.169 0.115 0.982 -0.8486 -0.8395 -0.7640 6955TIP3 OH285969 6.062 4.398 1.299 0.0084 0.2921 0.0572 6955TIP3 H185970 6.097 4.309 1.290 -1.4818 -0.1168 -3.6207 6955TIP3 H285971 6.014 4.397 1.381 0.3710 -2.1903 0.3140 6956TIP3 OH285972 6.149 10.615 3.267 -1.0263 0.5728 -0.5505 6956TIP3 H185973 6.144 10.620 3.363 0.9574 -0.2186 -0.3424 6956TIP3 H285974 6.166 10.522 3.250 -0.3009 0.8821 -1.5916 6957TIP3 OH285975 4.267 7.318 3.838 0.5366 0.3040 0.3833 6957TIP3 H185976 4.348 7.267 3.842 0.5645 0.4372 2.3027 6957TIP3 H285977 4.236 7.321 3.928 -1.6745 0.1848 -0.3115 6958TIP3 OH285978 3.492 9.236 4.537 0.2123 -1.1843 -1.0184 6958TIP3 H185979 3.476 9.178 4.462 0.0972 -1.6481 -0.6487 6958TIP3 H285980 3.563 9.293 4.510 -0.5210 -0.6390 -1.8658 6959TIP3 OH285981 1.628 7.013 0.175 -0.1361 -0.5372 -0.6079 6959TIP3 H185982 1.606 6.950 0.243 0.9796 -1.2325 -0.8619 6959TIP3 H285983 1.568 7.086 0.189 -0.9206 -1.3139 0.1847 6960TIP3 OH285984 6.008 1.550 3.014 -0.1960 0.8634 -0.0518 6960TIP3 H185985 6.032 1.634 3.054 2.4645 0.7435 -1.1743 6960TIP3 H285986 5.938 1.571 2.953 0.1407 2.2008 -0.0072 6961TIP3 OH285987 3.326 0.057 5.522 0.1960 0.0849 0.4824 6961TIP3 H185988 3.274 0.060 5.441 -0.7619 0.5984 1.0940 6961TIP3 H285989 3.366 12.231 5.522 2.0827 0.8559 -1.6617 6962TIP3 OH285990 5.323 8.960 11.295 0.4279 0.0230 0.2963 6962TIP3 H185991 5.401 9.011 11.317 0.2799 -0.0930 1.1285 6962TIP3 H285992 5.351 8.902 11.224 1.1806 -0.2240 0.7865 6963TIP3 OH285993 0.859 4.253 5.341 0.0959 -0.0670 -0.4432 6963TIP3 H185994 0.922 4.197 5.386 1.5033 0.9060 -1.1436 6963TIP3 H285995 0.785 4.260 5.401 0.6713 -1.1818 0.4231 6964TIP3 OH285996 5.549 0.264 13.138 -0.4863 -0.1122 0.0462 6964TIP3 H185997 5.585 0.175 13.136 6.0576 1.8735 2.2925 6964TIP3 H285998 5.587 0.307 13.061 -1.3812 1.3713 0.3967 6965TIP3 OH285999 11.344 1.586 1.552 0.4490 -0.7255 -0.1063 6965TIP3 H186000 11.326 1.581 1.458 0.7253 0.0069 -0.1978 6965TIP3 H286001 11.257 1.588 1.593 0.3127 -2.1758 -0.2714 6966TIP3 OH286002 3.134 8.138 0.840 -0.1710 0.3420 -1.1785 6966TIP3 H186003 3.218 8.092 0.840 -0.8196 -0.9098 -1.6302 6966TIP3 H286004 3.137 8.194 0.917 -0.3903 -2.5078 1.0564 6967TIP3 OH286005 1.611 1.042 0.807 0.0277 0.3677 -0.1483 6967TIP3 H186006 1.567 1.087 0.735 0.1207 -1.0977 -1.1722 6967TIP3 H286007 1.570 1.076 0.886 0.0422 2.1507 -0.8583 6968TIP3 OH286008 3.841 11.664 2.668 0.4488 -0.1798 -0.0977 6968TIP3 H186009 3.909 11.710 2.618 0.5596 1.7289 1.6865 6968TIP3 H286010 3.765 11.722 2.665 0.1593 -0.4670 1.1573 6969TIP3 OH286011 0.126 6.988 11.878 0.4278 -0.3637 0.1984 6969TIP3 H186012 0.035 6.963 11.895 0.6462 -0.5595 1.1074 6969TIP3 H286013 0.123 7.032 11.793 -0.4970 -0.4771 0.1649 6970TIP3 OH286014 10.714 4.302 14.059 -0.1565 0.0195 0.2345 6970TIP3 H186015 10.804 4.321 14.086 0.1917 -2.1365 0.7020 6970TIP3 H286016 10.723 4.251 13.978 -0.8996 -1.2099 0.8995 6971TIP3 OH286017 11.572 10.114 4.217 0.1069 -0.0704 0.0187 6971TIP3 H186018 11.558 10.128 4.311 -1.4552 -0.6870 -0.0970 6971TIP3 H286019 11.524 10.034 4.197 0.4891 0.0062 -1.3043 6972TIP3 OH286020 0.490 3.524 0.491 0.1342 0.3109 0.0597 6972TIP3 H186021 0.486 3.616 0.464 -0.3605 0.0469 -0.8177 6972TIP3 H286022 0.575 3.494 0.458 -0.6340 -0.1164 -1.6464 6973TIP3 OH286023 3.416 0.229 12.006 -0.5502 0.2738 -0.1366 6973TIP3 H186024 3.322 0.209 12.015 -0.2504 -1.8892 -1.1490 6973TIP3 H286025 3.433 0.217 11.913 0.6048 1.4138 -0.0874 6974TIP3 OH286026 5.877 11.600 13.956 -0.1353 -0.1444 -0.1299 6974TIP3 H186027 5.951 11.635 14.005 -0.1361 -0.0089 -0.2276 6974TIP3 H286028 5.916 11.565 13.876 -0.4966 2.4589 -1.5279 6975TIP3 OH286029 10.127 6.516 1.902 0.6514 -0.6475 -0.7120 6975TIP3 H186030 10.179 6.564 1.967 -0.2274 0.2422 -0.6420 6975TIP3 H286031 10.140 6.565 1.821 -1.6610 0.8344 -0.2722 6976TIP3 OH286032 9.652 1.509 8.777 -0.6744 0.5342 -0.1670 6976TIP3 H186033 9.595 1.572 8.732 -1.0249 -1.2614 -2.4610 6976TIP3 H286034 9.593 1.438 8.802 0.2629 -0.5456 -0.9751 6977TIP3 OH286035 7.752 8.042 2.122 0.5761 -0.4193 0.0173 6977TIP3 H186036 7.820 7.981 2.094 0.8244 -0.7432 1.2569 6977TIP3 H286037 7.798 8.106 2.176 0.3637 1.0538 -1.4875 6978TIP3 OH286038 1.435 9.100 12.656 0.4874 -0.6433 -0.4894 6978TIP3 H186039 1.359 9.144 12.692 0.6088 -1.2912 0.6110 6978TIP3 H286040 1.400 9.044 12.586 -0.0057 -0.7177 -0.1864 6979TIP3 OH286041 3.613 10.467 13.255 0.2045 0.0514 0.0733 6979TIP3 H186042 3.628 10.508 13.340 -2.8367 -0.1019 0.7918 6979TIP3 H286043 3.547 10.399 13.272 0.3292 -0.7437 -2.2267 6980TIP3 OH286044 0.376 8.952 10.439 -0.0750 0.2051 -0.2679 6980TIP3 H186045 0.281 8.949 10.434 -0.0336 -0.1932 -1.0886 6980TIP3 H286046 0.402 9.011 10.367 0.3300 -0.3889 -0.6194 6981TIP3 OH286047 11.781 1.591 10.233 -0.5990 0.3549 0.2216 6981TIP3 H186048 11.855 1.649 10.214 -0.3904 0.2221 0.6291 6981TIP3 H286049 11.732 1.637 10.301 0.6575 -0.8552 1.9933 6982TIP3 OH286050 4.474 2.186 0.352 -0.2666 0.3493 0.2168 6982TIP3 H186051 4.550 2.238 0.326 -0.2565 0.6097 0.7564 6982TIP3 H286052 4.502 2.095 0.339 0.9537 0.3314 2.4900 6983TIP3 OH286053 9.129 4.756 13.868 -0.0142 -0.2350 -0.5264 6983TIP3 H186054 9.161 4.708 13.944 -0.0566 -0.3393 -0.5728 6983TIP3 H286055 9.171 4.712 13.793 -1.9763 -1.8280 -0.7666 6984TIP3 OH286056 5.318 9.815 4.348 -0.6912 -0.2380 0.2497 6984TIP3 H186057 5.409 9.791 4.328 -1.2871 0.3664 -3.9797 6984TIP3 H286058 5.325 9.868 4.427 2.7315 0.2503 -0.2187 6985TIP3 OH286059 10.711 10.607 4.069 -0.4426 -0.3005 -0.1673 6985TIP3 H186060 10.687 10.560 4.149 0.1204 0.2533 0.3316 6985TIP3 H286061 10.796 10.570 4.045 0.0808 0.5499 0.3163 6986TIP3 OH286062 7.871 12.001 10.724 0.6457 0.0581 0.4593 6986TIP3 H186063 7.922 12.030 10.648 -2.3985 1.2409 -1.2866 6986TIP3 H286064 7.788 11.972 10.688 -0.5921 -0.2717 3.3010 6987TIP3 OH286065 1.293 11.059 2.189 -0.5256 -0.1350 -0.6039 6987TIP3 H186066 1.300 11.129 2.125 -0.0056 0.0735 -0.3218 6987TIP3 H286067 1.303 11.103 2.274 -0.6231 -0.4913 -0.4056 6988TIP3 OH286068 4.764 1.499 13.155 -0.0404 -0.6794 -0.3603 6988TIP3 H186069 4.779 1.584 13.114 1.4684 -0.8431 -0.1984 6988TIP3 H286070 4.821 1.499 13.232 -2.4394 -0.5728 1.5425 6989TIP3 OH286071 3.397 9.560 2.500 -0.8025 -0.0436 -0.0700 6989TIP3 H186072 3.451 9.632 2.533 -1.5867 0.5240 0.0105 6989TIP3 H286073 3.431 9.544 2.411 -0.4022 0.1974 0.0353 6990TIP3 OH286074 9.225 10.541 12.668 -0.1707 0.4266 0.2576 6990TIP3 H186075 9.271 10.473 12.716 0.9469 0.7610 -0.3094 6990TIP3 H286076 9.180 10.495 12.598 0.6081 0.2561 -0.1444 6991TIP3 OH286077 6.251 8.475 0.159 0.7474 0.3983 0.1841 6991TIP3 H186078 6.191 8.547 0.178 2.5694 1.9550 0.4113 6991TIP3 H286079 6.197 8.409 0.115 -0.8757 2.1769 -0.6386 6992TIP3 OH286080 7.722 1.309 13.636 0.4003 -0.1178 0.2499 6992TIP3 H186081 7.798 1.325 13.581 0.1378 -0.8251 -0.3233 6992TIP3 H286082 7.671 1.244 13.589 0.6994 -1.5584 1.8097 6993TIP3 OH286083 2.217 2.342 11.490 0.4553 0.2929 -0.4873 6993TIP3 H186084 2.222 2.435 11.512 1.2608 0.2339 -0.3772 6993TIP3 H286085 2.307 2.319 11.464 0.5924 -0.7575 0.7858 6994TIP3 OH286086 10.179 11.127 4.319 0.0059 -0.0289 -0.3579 6994TIP3 H186087 10.137 11.060 4.374 -0.7397 0.1313 -0.7111 6994TIP3 H286088 10.247 11.080 4.272 2.1507 0.2276 2.2434 6995TIP3 OH286089 7.791 2.306 13.704 -0.0726 1.0209 -0.0449 6995TIP3 H186090 7.746 2.225 13.726 0.3905 0.2656 -1.6890 6995TIP3 H286091 7.876 2.299 13.748 0.4400 0.0265 -1.1432 6996TIP3 OH286092 6.175 6.484 1.844 -0.0387 0.1046 -0.2351 6996TIP3 H186093 6.085 6.454 1.850 0.3116 -0.6968 2.3042 6996TIP3 H286094 6.168 6.580 1.839 -1.0385 -0.0077 -1.2071 6997TIP3 OH286095 8.219 1.535 0.913 -0.4827 -0.2100 -0.5529 6997TIP3 H186096 8.251 1.495 0.832 -0.1661 -0.1216 -0.4708 6997TIP3 H286097 8.294 1.582 0.948 -0.7353 0.0961 -0.4222 6998TIP3 OH286098 9.776 2.112 13.492 0.4747 0.2167 0.1380 6998TIP3 H186099 9.704 2.092 13.551 2.3984 -1.0066 2.2811 6998TIP3 H286100 9.774 2.207 13.481 -1.9452 0.1324 -0.6520 6999TIP3 OH286101 11.609 6.688 11.777 -0.2787 0.1382 -0.1566 6999TIP3 H186102 11.538 6.718 11.833 -0.4588 1.2939 -0.9684 6999TIP3 H286103 11.566 6.643 11.705 -0.0731 -0.8100 0.2836 7000TIP3 OH286104 8.599 3.207 4.066 0.1369 -0.5814 0.6991 7000TIP3 H186105 8.534 3.207 4.137 -0.9005 -2.5317 -0.1964 7000TIP3 H286106 8.675 3.165 4.104 0.6005 0.8453 1.4519 7001TIP3 OH286107 2.294 2.099 5.191 0.1967 -0.5474 -0.0599 7001TIP3 H186108 2.266 2.181 5.230 -0.6144 -0.4870 -0.7458 7001TIP3 H286109 2.320 2.045 5.266 0.8136 0.3515 0.3873 7002TIP3 OH286110 9.430 8.326 3.488 -0.0786 0.5854 0.5711 7002TIP3 H186111 9.349 8.276 3.485 -0.0978 0.5896 0.9377 7002TIP3 H286112 9.411 8.406 3.439 -0.2536 0.5268 0.5427 7003TIP3 OH286113 10.484 2.592 11.266 -0.4941 -0.3537 -0.2040 7003TIP3 H186114 10.511 2.667 11.319 -1.6897 2.1673 -2.8658 7003TIP3 H286115 10.389 2.586 11.280 -0.1617 -2.8708 1.6123 7004TIP3 OH286116 9.677 9.112 8.449 -0.2267 -0.1340 0.4805 7004TIP3 H186117 9.618 9.187 8.455 -0.7138 -0.3545 -1.1136 7004TIP3 H286118 9.632 9.043 8.497 -0.7342 0.0307 0.2519 7005TIP3 OH286119 2.372 11.957 13.401 -0.3652 0.0387 -0.7332 7005TIP3 H186120 2.457 11.943 13.441 -0.9453 -1.4487 0.0516 7005TIP3 H286121 2.347 12.046 13.427 0.7875 0.3625 -0.6975 7006TIP3 OH286122 6.674 11.214 3.719 0.1989 -0.0507 -0.4212 7006TIP3 H186123 6.625 11.183 3.795 -0.8481 0.0084 -1.0377 7006TIP3 H286124 6.762 11.177 3.729 -0.0296 -0.3209 0.6282 7007TIP3 OH286125 6.536 1.788 9.166 0.0548 0.2427 -0.1654 7007TIP3 H186126 6.530 1.720 9.099 3.2143 -2.6421 2.1286 7007TIP3 H286127 6.562 1.866 9.118 -2.8672 -0.2476 -2.8161 7008TIP3 OH286128 0.394 9.137 10.980 0.1039 -0.0046 0.4686 7008TIP3 H186129 0.424 9.205 11.041 -1.9841 0.5109 0.9925 7008TIP3 H286130 0.307 9.112 11.012 -0.6452 -0.4438 -1.7262 7009TIP3 OH286131 3.128 7.964 12.493 -0.3552 -0.1181 -0.2206 7009TIP3 H186132 3.106 7.923 12.577 -0.4925 -1.3384 -0.8350 7009TIP3 H286133 3.130 7.892 12.431 2.5081 0.3395 -0.7681 7010TIP3 OH286134 7.620 2.340 10.908 -0.0393 -0.5495 0.2973 7010TIP3 H186135 7.671 2.329 10.988 -0.4219 -1.4398 0.4266 7010TIP3 H286136 7.673 2.301 10.839 0.1069 -0.1469 0.1769 7011TIP3 OH286137 10.360 10.024 10.794 -0.1374 0.6684 0.1577 7011TIP3 H186138 10.291 9.986 10.849 2.1985 -1.5862 1.7448 7011TIP3 H286139 10.424 10.059 10.856 1.4265 0.2617 -1.1476 7012TIP3 OH286140 4.093 10.332 10.955 0.0135 -0.0853 -0.2431 7012TIP3 H186141 4.168 10.291 10.912 0.3014 -1.8918 1.8066 7012TIP3 H286142 4.016 10.290 10.916 0.2100 -0.5274 -0.1595 7013TIP3 OH286143 3.931 8.169 3.091 -0.2555 0.1476 0.4280 7013TIP3 H186144 4.010 8.166 3.037 -2.4040 0.7857 -3.0401 7013TIP3 H286145 3.896 8.257 3.077 -2.1061 -0.4603 0.9995 7014TIP3 OH286146 9.830 10.810 2.623 0.2073 0.8014 0.0617 7014TIP3 H186147 9.871 10.848 2.700 -0.8070 -0.1296 1.1000 7014TIP3 H286148 9.899 10.761 2.580 0.7278 1.1420 0.5052 7015TIP3 OH286149 9.767 1.483 9.944 -0.2457 -0.1830 -0.1883 7015TIP3 H186150 9.736 1.551 9.884 -1.8973 -0.1788 0.5959 7015TIP3 H286151 9.856 1.464 9.915 -0.5452 0.7008 -1.8330 7016TIP3 OH286152 2.211 0.355 10.499 -0.7800 0.4427 0.4166 7016TIP3 H186153 2.303 0.361 10.525 -0.8121 -0.4263 0.7483 7016TIP3 H286154 2.163 0.353 10.582 -0.8483 -2.9232 0.4160 7017TIP3 OH286155 9.332 5.034 13.533 0.8397 -0.1663 -0.5969 7017TIP3 H186156 9.395 5.029 13.461 1.4075 -0.7135 -0.0764 7017TIP3 H286157 9.383 5.012 13.611 -0.2427 -1.7355 -0.2921 7018TIP3 OH286158 8.419 0.157 9.220 0.0019 0.6406 -0.1772 7018TIP3 H186159 8.429 0.154 9.125 3.1416 1.6297 0.0043 7018TIP3 H286160 8.445 0.070 9.250 -2.1599 -0.0856 -0.1881 7019TIP3 OH286161 8.397 0.050 2.191 -0.1161 0.0549 -0.5199 7019TIP3 H186162 8.386 0.000 2.110 -0.1503 0.3432 -0.6943 7019TIP3 H286163 8.481 0.094 2.181 0.1125 -0.2998 -0.1850 7020TIP3 OH286164 1.018 2.794 1.514 -0.7400 -0.2701 -0.2505 7020TIP3 H186165 0.997 2.702 1.503 -1.3822 -0.1291 -0.2048 7020TIP3 H286166 0.963 2.823 1.587 -1.3289 0.4078 -0.9486 7021TIP3 OH286167 3.425 9.890 0.859 0.2236 -0.3503 0.1480 7021TIP3 H186168 3.493 9.883 0.792 0.9998 -1.4277 1.0080 7021TIP3 H286169 3.459 9.840 0.933 -1.6200 -1.1646 0.5164 7022TIP3 OH286170 0.281 3.367 0.072 0.1279 -0.1326 0.5195 7022TIP3 H186171 0.295 3.446 0.125 2.1982 -1.7277 2.5412 7022TIP3 H286172 0.189 3.347 0.084 -0.5272 2.0813 -0.2677 7023TIP3 OH286173 7.820 0.958 13.585 -0.0427 -0.0074 0.7206 7023TIP3 H186174 7.762 0.935 13.658 -0.7695 -1.3209 -0.2275 7023TIP3 H286175 7.761 0.979 13.513 0.6746 0.3458 0.2175 7024TIP3 OH286176 1.790 9.709 13.307 -0.3113 -0.2603 -0.3511 7024TIP3 H186177 1.702 9.738 13.332 -0.8131 -1.6543 -0.4192 7024TIP3 H286178 1.786 9.697 13.213 -0.0112 -0.2484 -0.3671 7025TIP3 OH286179 1.952 2.523 3.815 -0.2884 0.4380 -0.6933 7025TIP3 H186180 1.899 2.445 3.793 -0.0523 0.6315 -2.0688 7025TIP3 H286181 1.986 2.553 3.730 -3.0775 4.0414 -0.7726 7026TIP3 OH286182 7.572 0.618 2.614 0.3381 0.3872 0.2350 7026TIP3 H186183 7.573 0.713 2.623 0.0099 0.3539 0.6587 7026TIP3 H286184 7.650 0.598 2.562 0.4932 0.8744 0.2740 7027TIP3 OH286185 8.417 12.197 8.841 0.4884 0.3759 0.0203 7027TIP3 H186186 8.457 0.016 8.875 1.4702 0.6414 -1.6638 7027TIP3 H286187 8.346 12.228 8.785 -0.1323 -0.0037 0.5816 7028TIP3 OH286188 3.472 9.254 13.011 0.2377 0.4423 0.4633 7028TIP3 H186189 3.416 9.185 12.976 1.6291 -0.3471 -0.2993 7028TIP3 H286190 3.539 9.267 12.944 2.4163 -0.4131 2.3289 7029TIP3 OH286191 9.301 0.731 3.602 0.0215 -0.3256 -0.8403 7029TIP3 H186192 9.377 0.757 3.550 -0.8610 1.8023 -1.1871 7029TIP3 H286193 9.328 0.742 3.693 0.2144 0.2162 -0.9572 7030TIP3 OH286194 3.763 8.019 1.443 -0.0372 -0.3428 -0.0936 7030TIP3 H186195 3.759 7.959 1.369 -1.6371 0.5851 -0.8079 7030TIP3 H286196 3.836 7.987 1.496 1.2507 -0.9433 -2.1338 7031TIP3 OH286197 8.942 3.716 1.330 -0.6743 -0.1498 -0.1256 7031TIP3 H186198 9.020 3.770 1.338 -0.2090 -0.8195 -0.1083 7031TIP3 H286199 8.960 3.639 1.383 -0.6973 -1.0425 -1.3676 7032TIP3 OH286200 11.353 10.926 9.871 0.3995 -0.0716 0.2868 7032TIP3 H186201 11.338 10.912 9.964 0.0848 -1.6065 0.0250 7032TIP3 H286202 11.410 11.004 9.867 -1.1851 1.2240 1.6362 7033TIP3 OH286203 6.124 0.807 1.777 0.7784 0.0665 -0.5239 7033TIP3 H186204 6.079 0.800 1.693 -0.9096 1.0377 0.2602 7033TIP3 H286205 6.124 0.901 1.797 0.8903 -0.1766 0.6977 7034TIP3 OH286206 2.937 8.448 1.829 -0.1981 0.6220 -0.1655 7034TIP3 H186207 2.879 8.523 1.842 -0.5477 0.3124 0.0855 7034TIP3 H286208 3.000 8.454 1.902 -0.0483 0.8323 -0.3106 7035TIP3 OH286209 8.159 10.797 10.012 0.0703 -0.5241 -0.5812 7035TIP3 H186210 8.066 10.774 10.017 -0.9977 3.1524 -1.0610 7035TIP3 H286211 8.174 10.817 9.920 1.2066 -0.5274 -0.4102 7036TIP3 OH286212 4.603 3.380 14.045 -0.0505 -0.4472 0.1903 7036TIP3 H186213 4.644 3.293 14.039 -0.9427 -0.8473 -0.3349 7036TIP3 H286214 4.512 3.365 14.019 -1.0380 0.0910 3.0053 7037TIP3 OH286215 3.013 1.702 9.571 0.2610 -0.9666 -0.5820 7037TIP3 H186216 3.061 1.621 9.554 -0.7230 -1.7601 0.3118 7037TIP3 H286217 3.063 1.745 9.640 0.9651 -0.6387 -1.2844 7038TIP3 OH286218 10.950 1.072 2.654 0.6647 0.1877 0.5683 7038TIP3 H186219 10.968 1.096 2.563 -0.9311 1.3023 0.5082 7038TIP3 H286220 11.019 1.010 2.676 2.2103 1.3146 -0.8010 7039TIP3 OH286221 3.587 6.337 11.355 -0.0798 -0.1928 0.5898 7039TIP3 H186222 3.570 6.402 11.287 -0.6260 -1.8833 -0.9695 7039TIP3 H286223 3.673 6.361 11.390 0.5332 0.3678 -1.1813 7040TIP3 OH286224 5.882 4.833 13.789 0.7304 -0.1056 -0.2714 7040TIP3 H186225 5.849 4.871 13.870 -0.0038 -0.5884 -0.3346 7040TIP3 H286226 5.897 4.741 13.810 1.4165 -0.0337 -0.4334 7041TIP3 OH286227 10.038 9.195 9.003 0.4667 0.2906 -0.1083 7041TIP3 H186228 10.004 9.196 8.914 -0.9833 -0.6325 0.4029 7041TIP3 H286229 10.092 9.115 9.007 -1.2976 -0.9453 0.4329 7042TIP3 OH286230 0.405 10.135 9.229 -0.8143 -0.2377 0.5825 7042TIP3 H186231 0.368 10.070 9.169 0.8572 0.0560 -0.8394 7042TIP3 H286232 0.398 10.218 9.181 0.7586 -0.0321 0.6731 7043TIP3 OH286233 0.379 9.202 0.938 0.0880 -0.0473 0.3565 7043TIP3 H186234 0.353 9.238 0.854 1.0201 0.9800 0.4918 7043TIP3 H286235 0.475 9.208 0.938 0.4440 -3.6061 -0.0916 7044TIP3 OH286236 7.514 9.391 8.923 0.1906 0.2122 0.0656 7044TIP3 H186237 7.536 9.417 8.833 -2.0161 -0.1092 -0.6309 7044TIP3 H286238 7.562 9.452 8.978 -2.4251 3.9832 -1.4355 7045TIP3 OH286239 5.774 2.316 5.383 -0.6155 -0.0599 0.0232 7045TIP3 H186240 5.808 2.243 5.331 -1.2821 -0.2202 -0.1965 7045TIP3 H286241 5.849 2.374 5.395 -0.6326 0.4310 -1.9081 7046TIP3 OH286242 10.316 3.182 12.692 -0.1276 0.3105 0.1886 7046TIP3 H186243 10.305 3.235 12.614 0.5818 -0.6452 -0.5911 7046TIP3 H286244 10.239 3.201 12.746 -0.5510 1.0933 -0.6678 7047TIP3 OH286245 11.313 6.004 4.174 0.4882 -0.1610 0.2278 7047TIP3 H186246 11.226 6.026 4.207 1.1404 0.4924 1.5739 7047TIP3 H286247 11.352 6.088 4.150 0.8196 -0.4327 -0.2091 7048TIP3 OH286248 1.066 10.514 9.765 0.1222 -0.4128 -0.3203 7048TIP3 H186249 1.041 10.446 9.702 -1.9276 -0.3313 0.3340 7048TIP3 H286250 1.054 10.597 9.717 -0.7688 -0.3798 -0.0503 7049TIP3 OH286251 7.472 10.690 13.304 0.0808 0.1663 -0.4296 7049TIP3 H186252 7.394 10.690 13.247 -1.1353 -2.7656 1.0237 7049TIP3 H286253 7.437 10.674 13.392 2.2645 -0.3766 0.3919 7050TIP3 OH286254 2.074 2.494 13.734 -0.2465 -0.7198 -0.2497 7050TIP3 H186255 2.156 2.467 13.775 0.6902 0.9917 -0.9242 7050TIP3 H286256 2.075 2.453 13.648 -0.6859 -1.6597 0.1743 7051TIP3 OH286257 0.347 2.341 10.088 0.3325 -0.3134 0.2477 7051TIP3 H186258 0.418 2.403 10.106 1.4800 -1.4984 -0.1123 7051TIP3 H286259 0.388 2.269 10.041 -1.2097 -0.8078 -0.4209 7052TIP3 OH286260 4.545 11.189 14.181 0.4974 0.1670 -0.2459 7052TIP3 H186261 4.550 11.276 14.221 -0.4521 -0.4159 1.2224 7052TIP3 H286262 4.483 11.141 0.002 0.1120 -1.0820 -1.7205 7053TIP3 OH286263 3.478 2.490 2.673 -0.1737 -0.2737 0.4992 7053TIP3 H186264 3.526 2.572 2.659 1.1189 -1.2108 -0.9129 7053TIP3 H286265 3.419 2.483 2.598 -1.4008 0.0949 1.4148 7054TIP3 OH286266 2.245 8.030 10.919 -0.1540 -0.3283 -0.1896 7054TIP3 H186267 2.313 7.963 10.928 0.4201 0.1426 -0.8923 7054TIP3 H286268 2.293 8.111 10.900 -0.8521 0.2402 0.4004 7055TIP3 OH286269 10.599 4.922 1.714 -0.4996 -0.7868 0.1524 7055TIP3 H186270 10.542 4.845 1.711 -1.3052 -0.1800 -1.2581 7055TIP3 H286271 10.622 4.938 1.622 0.1309 0.3015 0.4843 7056TIP3 OH286272 9.648 0.048 2.070 -0.2931 -0.7303 -0.2634 7056TIP3 H186273 9.598 0.020 1.993 -1.8704 3.5281 -1.0595 7056TIP3 H286274 9.727 0.089 2.034 -0.6913 0.6448 0.3776 7057TIP3 OH286275 6.864 11.717 1.993 -0.2100 -0.0073 0.7035 7057TIP3 H186276 6.946 11.744 2.033 -0.5177 -0.4485 1.6602 7057TIP3 H286277 6.814 11.677 2.064 -1.3633 0.4819 0.2052 7058TIP3 OH286278 0.779 9.715 9.733 0.3700 -0.3756 0.1610 7058TIP3 H186279 0.859 9.681 9.692 0.4550 -0.0776 0.0743 7058TIP3 H286280 0.724 9.638 9.747 0.4413 -0.5135 -0.2930 7059TIP3 OH286281 4.390 4.398 2.615 0.8863 0.5046 -0.1372 7059TIP3 H186282 4.295 4.406 2.605 0.6355 -0.2960 1.3955 7059TIP3 H286283 4.425 4.437 2.535 -0.7238 0.8558 -0.7164 7060TIP3 OH286284 6.222 5.625 13.562 -0.2065 0.2258 0.4646 7060TIP3 H186285 6.270 5.584 13.490 -0.3462 -0.1229 0.5696 7060TIP3 H286286 6.135 5.584 13.560 -0.4666 0.7805 0.3408 7061TIP3 OH286287 8.239 1.239 4.463 -0.1241 0.4484 0.4435 7061TIP3 H186288 8.285 1.271 4.541 -0.6428 1.0129 0.5301 7061TIP3 H286289 8.270 1.296 4.392 0.2840 -0.0099 0.2533 7062TIP3 OH286290 2.521 8.760 0.776 -0.5659 -1.0409 -0.1899 7062TIP3 H186291 2.479 8.846 0.780 0.4107 -0.5982 1.7402 7062TIP3 H286292 2.450 8.698 0.791 -1.0548 -0.4826 -0.1535 7063TIP3 OH286293 0.345 6.497 4.237 0.1631 -0.1113 0.0343 7063TIP3 H186294 0.314 6.414 4.199 -0.0178 0.0951 -0.2682 7063TIP3 H286295 0.438 6.482 4.253 0.0458 -0.5245 0.3810 7064TIP3 OH286296 2.747 7.758 3.766 0.0100 -0.3085 -0.6435 7064TIP3 H186297 2.781 7.711 3.842 1.0528 -0.0070 -0.9109 7064TIP3 H286298 2.652 7.756 3.777 0.1479 0.0419 0.8607 7065TIP3 OH286299 6.258 5.757 12.209 -0.0786 -0.2292 0.1476 7065TIP3 H186300 6.300 5.766 12.295 -0.6993 0.9797 0.3453 7065TIP3 H286301 6.287 5.834 12.160 0.0326 -0.7578 -0.6376 7066TIP3 OH286302 11.518 3.527 10.850 0.3316 0.4440 0.2463 7066TIP3 H186303 11.551 3.462 10.911 -0.0928 0.4573 0.4954 7066TIP3 H286304 11.550 3.498 10.764 -0.1197 -0.2748 0.3093 7067TIP3 OH286305 9.656 1.306 4.462 -0.1614 0.3629 0.3559 7067TIP3 H186306 9.696 1.391 4.482 0.2347 -0.0594 1.4918 7067TIP3 H286307 9.657 1.259 4.546 -4.4824 0.8623 0.9286 7068TIP3 OH286308 0.541 4.697 0.845 -0.5264 -0.6657 -0.0894 7068TIP3 H186309 0.560 4.707 0.938 0.3823 -0.6199 -0.2761 7068TIP3 H286310 0.561 4.782 0.806 -3.5807 0.2480 0.0709 7069TIP3 OH286311 7.607 1.320 2.342 0.8893 0.8960 0.1178 7069TIP3 H186312 7.647 1.372 2.272 1.3068 -1.8409 -1.8210 7069TIP3 H286313 7.675 1.260 2.370 0.2774 0.9960 1.9703 7070TIP3 OH286314 3.790 10.234 2.518 0.0470 0.2725 -0.2298 7070TIP3 H186315 3.852 10.307 2.514 -0.6277 0.8130 -1.5490 7070TIP3 H286316 3.732 10.256 2.590 0.7003 0.3253 0.2898 7071TIP3 OH286317 0.369 6.105 10.405 0.3396 -0.1145 0.4568 7071TIP3 H186318 0.315 6.099 10.484 -0.9531 3.1454 -0.0175 7071TIP3 H286319 0.450 6.059 10.428 -0.5600 -0.5558 3.1212 7072TIP3 OH286320 7.975 7.693 2.013 -0.8848 0.2254 0.1575 7072TIP3 H186321 8.036 7.620 2.020 0.4451 1.4382 2.3433 7072TIP3 H286322 8.006 7.744 1.938 -1.5637 -1.1317 -1.1073 7073TIP3 OH286323 9.681 2.149 5.707 -0.7254 0.4080 -0.4242 7073TIP3 H186324 9.631 2.119 5.631 0.5378 0.8041 -1.4371 7073TIP3 H286325 9.685 2.244 5.697 0.3676 0.3661 -0.4475 7074TIP3 OH286326 6.317 4.822 9.481 0.3684 0.3450 -0.1434 7074TIP3 H186327 6.334 4.728 9.474 0.5099 0.3710 -0.1451 7074TIP3 H286328 6.326 4.842 9.574 0.0317 0.2982 -0.0985 7075TIP3 OH286329 1.556 7.391 2.398 -0.2823 0.1409 0.1356 7075TIP3 H186330 1.555 7.300 2.428 -1.9960 -0.8210 -2.4827 7075TIP3 H286331 1.464 7.417 2.396 -0.0079 1.1290 -1.2734 7076TIP3 OH286332 9.238 8.687 9.205 0.4457 -0.2757 0.0129 7076TIP3 H186333 9.240 8.778 9.234 -1.6160 -0.1134 -0.1670 7076TIP3 H286334 9.270 8.637 9.280 -0.3367 0.4742 0.8797 7077TIP3 OH286335 0.083 0.362 2.190 0.1586 0.1624 -0.3509 7077TIP3 H186336 0.144 0.409 2.134 -0.8475 2.8188 0.5867 7077TIP3 H286337 0.004 0.416 2.189 -1.1341 -1.5973 0.7963 7078TIP3 OH286338 11.270 3.625 9.807 -0.0109 -0.7889 0.2366 7078TIP3 H186339 11.205 3.674 9.858 -0.5050 -0.3876 -0.7522 7078TIP3 H286340 11.346 3.619 9.865 -0.3094 0.2729 0.7687 7079TIP3 OH286341 2.760 0.350 11.967 -0.1393 -0.1499 0.0848 7079TIP3 H186342 2.827 0.283 11.962 -0.5322 -0.4687 -1.4751 7079TIP3 H286343 2.680 0.306 11.939 -0.5678 0.7528 -0.1610 7080TIP3 OH286344 5.670 3.378 13.294 0.1453 1.0815 -0.2780 7080TIP3 H186345 5.613 3.455 13.283 -0.6803 0.4596 -0.4763 7080TIP3 H286346 5.712 3.391 13.378 -0.0817 1.6953 -0.2552 7081TIP3 OH286347 12.058 5.477 3.096 0.5872 -0.0252 -0.2683 7081TIP3 H186348 12.137 5.443 3.139 0.3985 -1.2185 -0.8288 7081TIP3 H286349 12.081 5.479 3.003 0.6389 1.5702 -0.2601 7082TIP3 OH286350 3.726 8.929 2.708 0.1999 0.2428 -0.2623 7082TIP3 H186351 3.806 8.941 2.657 0.3986 2.6546 0.5008 7082TIP3 H286352 3.754 8.933 2.800 -0.6192 -0.3435 0.0322 7083TIP3 OH286353 2.683 11.271 14.183 -0.2318 0.5262 -0.1342 7083TIP3 H186354 2.591 11.283 14.206 -0.7119 -2.7267 0.0109 7083TIP3 H286355 2.715 11.206 0.012 2.1342 1.3678 -0.3692 7084TIP3 OH286356 6.432 2.417 10.301 0.0612 0.9784 0.1993 7084TIP3 H186357 6.524 2.401 10.320 -0.0408 1.7163 1.4724 7084TIP3 H286358 6.405 2.343 10.247 1.4922 0.9671 -0.5582 7085TIP3 OH286359 7.802 9.200 13.612 -0.2530 0.3469 0.0156 7085TIP3 H186360 7.771 9.270 13.670 1.8212 1.1676 0.2350 7085TIP3 H286361 7.832 9.246 13.534 0.6481 -0.3505 -0.0606 7086TIP3 OH286362 6.262 2.139 11.216 -0.3037 0.2422 0.1940 7086TIP3 H186363 6.306 2.130 11.131 1.0403 -1.0103 0.9814 7086TIP3 H286364 6.170 2.120 11.197 -0.1891 0.8542 -1.1236 7087TIP3 OH286365 1.592 4.783 1.010 -0.1678 -0.5089 -0.2015 7087TIP3 H186366 1.609 4.851 1.075 -0.9020 1.0228 -1.5555 7087TIP3 H286367 1.667 4.786 0.952 0.2733 -1.5737 0.2800 7088TIP3 OH286368 11.374 8.222 2.237 -0.1897 0.5861 -0.5188 7088TIP3 H186369 11.283 8.226 2.265 -0.0716 2.0544 -0.2423 7088TIP3 H286370 11.370 8.211 2.142 -0.5908 -2.6569 -0.2515 7089TIP3 OH286371 4.508 11.276 10.119 -0.1046 -0.2807 0.4683 7089TIP3 H186372 4.463 11.232 10.047 -0.2141 0.0998 0.3005 7089TIP3 H286373 4.523 11.207 10.183 1.1044 -0.8968 -0.4361 7090TIP3 OH286374 9.825 9.669 4.492 -0.0630 0.6278 -0.4793 7090TIP3 H186375 9.777 9.749 4.513 1.2126 1.8928 -2.0945 7090TIP3 H286376 9.896 9.666 4.557 0.4843 1.3759 -1.0358 7091TIP3 OH286377 5.577 3.451 3.828 -0.2897 0.2755 -0.2737 7091TIP3 H186378 5.488 3.439 3.795 -0.3752 -0.5175 0.2159 7091TIP3 H286379 5.570 3.437 3.922 0.4472 -0.3242 -0.2994 7092TIP3 OH286380 3.377 11.105 0.291 0.7037 -0.5649 0.5738 7092TIP3 H186381 3.314 11.034 0.285 2.0749 -2.1009 2.8494 7092TIP3 H286382 3.456 11.070 0.248 0.5214 0.7556 -0.9173 7093TIP3 OH286383 7.104 5.265 13.161 -0.2446 -0.2028 0.2441 7093TIP3 H186384 7.052 5.241 13.237 -0.8394 1.2940 0.3378 7093TIP3 H286385 7.052 5.331 13.116 0.9859 0.3855 -0.3727 7094TIP3 OH286386 6.847 1.064 2.307 -0.1736 0.3431 0.5454 7094TIP3 H186387 6.887 0.980 2.288 -0.7412 0.1117 0.3550 7094TIP3 H286388 6.776 1.072 2.243 -0.2673 0.8594 0.7105 7095TIP3 OH286389 7.907 3.310 12.652 -0.0336 0.3714 0.3333 7095TIP3 H186390 7.909 3.278 12.743 1.3083 2.1277 0.9891 7095TIP3 H286391 7.999 3.312 12.626 -0.4130 -0.1491 -1.1115 7096TIP3 OH286392 4.087 7.511 12.389 0.3082 -0.2216 -0.6164 7096TIP3 H186393 4.129 7.552 12.465 -0.0397 0.4276 -0.7626 7096TIP3 H286394 4.110 7.419 12.396 -1.9295 -0.7323 1.8464 7097TIP3 OH286395 11.846 0.713 4.981 -0.1515 0.3633 -0.0332 7097TIP3 H186396 11.830 0.631 5.027 -2.7461 0.4062 -0.7227 7097TIP3 H286397 11.831 0.781 5.046 -0.1157 0.3479 -0.0086 7098TIP3 OH286398 0.600 2.670 12.707 -0.1529 -0.4065 -0.6789 7098TIP3 H186399 0.531 2.653 12.772 0.7639 0.7713 0.6547 7098TIP3 H286400 0.665 2.721 12.754 1.0035 -0.3238 -2.2979 7099TIP3 OH286401 7.429 9.891 13.750 0.0707 -0.5754 -0.3443 7099TIP3 H186402 7.488 9.885 13.825 -1.0737 -1.6025 0.5153 7099TIP3 H286403 7.342 9.881 13.787 -0.7098 1.2233 -1.5381 7100TIP3 OH286404 6.867 2.376 3.930 -0.0354 -0.5206 0.4593 7100TIP3 H186405 6.958 2.397 3.910 -0.1830 -0.2499 0.0439 7100TIP3 H286406 6.837 2.447 3.986 0.0819 -0.7433 0.8056 7101TIP3 OH286407 3.204 10.369 1.959 0.1885 -0.3190 -0.0976 7101TIP3 H186408 3.248 10.408 1.883 -1.1063 0.5423 -0.4465 7101TIP3 H286409 3.116 10.348 1.927 0.4130 -2.3361 0.4683 7102TIP3 OH286410 2.046 7.597 9.748 0.3720 0.3284 -0.4373 7102TIP3 H186411 1.998 7.670 9.709 -0.9356 -0.2840 -0.0234 7102TIP3 H286412 1.980 7.530 9.762 1.1631 -0.1816 1.0513 7103TIP3 OH286413 1.938 9.991 4.647 -0.7145 0.5521 0.3138 7103TIP3 H186414 1.918 10.016 4.737 -1.1381 0.0321 0.3615 7103TIP3 H286415 1.988 10.066 4.613 -0.5100 0.7320 0.9885 7104TIP3 OH286416 11.269 12.041 3.436 -0.3325 -0.2588 0.2562 7104TIP3 H186417 11.229 12.091 3.508 0.5732 -0.9074 1.2460 7104TIP3 H286418 11.350 12.090 3.416 -0.2378 -0.4562 0.1571 7105TIP3 OH286419 1.027 9.782 1.224 -0.0813 0.3698 -0.0560 7105TIP3 H186420 0.934 9.783 1.203 -0.1226 2.8374 0.0040 7105TIP3 H286421 1.063 9.711 1.170 -1.9306 -0.4927 -0.2242 7106TIP3 OH286422 12.144 7.578 3.466 0.3424 0.0936 0.2275 7106TIP3 H186423 12.238 7.572 3.449 0.3424 -0.6476 0.4422 7106TIP3 H286424 12.134 7.658 3.517 0.6093 1.1979 -1.3793 7107TIP3 OH286425 1.135 7.510 12.556 0.0651 0.3743 0.4152 7107TIP3 H186426 1.057 7.542 12.510 -0.7493 -0.3222 1.2666 7107TIP3 H286427 1.108 7.426 12.594 1.5624 -0.4238 -0.1762 7108TIP3 OH286428 5.902 0.165 1.911 0.3531 -0.7576 0.3276 7108TIP3 H186429 5.924 0.248 1.870 -0.8869 0.4808 2.0798 7108TIP3 H286430 5.909 0.101 1.839 0.1541 0.9994 -1.3384 7109TIP3 OH286431 9.776 5.928 2.771 0.4337 0.4082 -0.2544 7109TIP3 H186432 9.685 5.956 2.767 -0.1498 -1.4071 -0.3051 7109TIP3 H286433 9.783 5.878 2.853 1.1150 -0.3138 -0.7371 7110TIP3 OH286434 10.482 7.304 4.237 -0.0843 0.0486 -0.4369 7110TIP3 H186435 10.515 7.364 4.171 1.0443 -0.1198 -0.0497 7110TIP3 H286436 10.423 7.357 4.290 -0.0331 0.5017 -0.8286 7111TIP3 OH286437 11.309 1.330 13.433 0.1352 0.3740 0.2195 7111TIP3 H186438 11.264 1.409 13.463 0.1635 0.5228 -0.1256 7111TIP3 H286439 11.240 1.277 13.391 0.3131 0.6925 -0.4882 7112TIP3 OH286440 0.945 10.684 12.020 -0.4717 -0.0290 -0.0070 7112TIP3 H186441 1.029 10.715 12.053 -0.6444 0.3590 0.0699 7112TIP3 H286442 0.904 10.761 11.980 -0.8612 -0.1704 0.1076 7113TIP3 OH286443 1.313 11.410 2.948 -0.4564 -0.6872 -0.3624 7113TIP3 H186444 1.289 11.329 2.992 -0.8086 -1.0101 -1.1194 7113TIP3 H286445 1.229 11.448 2.921 -0.3680 0.4677 0.8865 7114TIP3 OH286446 0.096 6.623 10.587 0.3996 0.0596 0.6764 7114TIP3 H186447 0.004 6.596 10.595 -0.2745 1.1123 -2.1701 7114TIP3 H286448 0.120 6.654 10.674 -2.0044 -0.1334 1.4754 7115TIP3 OH286449 11.481 2.236 11.390 0.1450 -0.3206 -1.3389 7115TIP3 H186450 11.546 2.280 11.335 1.6282 -0.2250 0.3827 7115TIP3 H286451 11.456 2.301 11.455 -0.6426 -0.8066 -1.1358 7116TIP3 OH286452 11.945 7.421 0.306 -0.6420 -0.4082 0.2436 7116TIP3 H186453 11.971 7.387 0.221 -2.1156 -1.6154 0.2224 7116TIP3 H286454 12.000 7.498 0.320 1.6032 -1.8025 -0.5017 7117TIP3 OH286455 11.518 11.141 1.207 -0.0600 0.3225 0.0903 7117TIP3 H186456 11.490 11.229 1.184 -0.8096 0.3469 1.0108 7117TIP3 H286457 11.491 11.087 1.134 2.1160 1.1067 -1.3847 7118TIP3 OH286458 2.861 3.098 11.744 0.2629 -0.0931 0.0850 7118TIP3 H186459 2.824 3.049 11.671 1.6336 -0.9374 -0.0830 7118TIP3 H286460 2.812 3.181 11.746 0.6087 0.2119 -2.1746 7119TIP3 OH286461 6.514 7.982 2.230 0.0930 -0.0779 0.2186 7119TIP3 H186462 6.436 8.036 2.228 0.1244 0.0716 -2.9194 7119TIP3 H286463 6.586 8.042 2.209 0.5908 -0.7386 -0.0247 7120TIP3 OH286464 10.222 7.547 5.078 0.4217 -0.2928 0.1898 7120TIP3 H186465 10.166 7.515 5.149 0.9572 2.4560 2.0088 7120TIP3 H286466 10.161 7.565 5.007 -0.4035 -1.2464 0.6165 7121TIP3 OH286467 5.141 1.859 13.505 0.8399 0.0721 0.0725 7121TIP3 H186468 5.127 1.861 13.410 0.5923 2.0606 0.0955 7121TIP3 H286469 5.078 1.923 13.539 -0.0242 -1.5873 1.7499 7122TIP3 OH286470 5.785 5.190 12.875 0.1787 -0.4106 -0.5116 7122TIP3 H186471 5.776 5.277 12.838 1.0159 0.1120 0.4748 7122TIP3 H286472 5.878 5.171 12.870 0.1521 -0.7948 0.2599 7123TIP3 OH286473 5.788 1.640 11.814 0.5297 0.3587 -0.2439 7123TIP3 H186474 5.832 1.651 11.730 -0.3222 0.8472 -0.6370 7123TIP3 H286475 5.695 1.649 11.794 0.3404 1.0385 0.8406 7124TIP3 OH286476 10.425 5.927 8.950 -0.0037 0.2458 0.1333 7124TIP3 H186477 10.437 5.978 8.870 1.6310 1.4215 1.0638 7124TIP3 H286478 10.508 5.881 8.962 0.6328 1.7930 2.2484 7125TIP3 OH286479 1.532 0.294 12.666 -0.2096 -0.3298 -0.0739 7125TIP3 H186480 1.493 0.292 12.754 0.3267 -1.5470 0.1530 7125TIP3 H286481 1.521 0.206 12.633 1.3884 -0.4305 -0.4227 7126TIP3 OH286482 4.758 2.184 10.559 0.3458 -0.2819 0.1598 7126TIP3 H186483 4.715 2.250 10.614 1.0537 0.1725 0.1780 7126TIP3 H286484 4.819 2.234 10.505 0.6140 -0.8845 -0.1046 7127TIP3 OH286485 1.293 2.318 12.252 -1.1533 0.2598 0.0130 7127TIP3 H186486 1.260 2.406 12.271 0.8484 1.0225 0.1513 7127TIP3 H286487 1.265 2.301 12.162 -2.0388 0.7687 0.1748 7128TIP3 OH286488 9.497 11.577 2.281 0.1311 -0.3268 -0.1635 7128TIP3 H186489 9.574 11.623 2.248 -0.8391 1.6978 0.2804 7128TIP3 H286490 9.513 11.568 2.375 -1.0703 2.1245 0.3583 7129TIP3 OH286491 7.099 0.617 10.170 -0.0490 -0.1783 -0.0610 7129TIP3 H186492 7.173 0.605 10.229 -1.1439 -0.9298 1.2332 7129TIP3 H286493 7.129 0.680 10.104 2.1920 -1.5318 -0.4180 7130TIP3 OH286494 1.193 7.964 0.350 0.2701 -0.5917 0.6092 7130TIP3 H186495 1.126 7.905 0.314 2.8124 -2.9685 -0.6599 7130TIP3 H286496 1.200 7.939 0.442 1.6340 -2.7387 -0.0143 7131TIP3 OH286497 5.920 6.125 9.840 0.2472 0.3316 -0.6717 7131TIP3 H186498 6.008 6.088 9.851 0.2056 0.4650 0.1105 7131TIP3 H286499 5.904 6.119 9.746 1.6557 1.5765 -1.0422 7132TIP3 OH286500 3.934 7.780 12.728 0.0480 0.4016 0.5442 7132TIP3 H186501 3.951 7.854 12.669 -1.2716 1.9996 2.0398 7132TIP3 H286502 3.994 7.794 12.802 0.8164 -0.8770 0.1886 7133TIP3 OH286503 7.873 6.492 12.775 -0.2548 -0.0128 -0.6022 7133TIP3 H186504 7.801 6.540 12.735 -1.0420 -0.7575 -0.1083 7133TIP3 H286505 7.848 6.484 12.867 0.5632 -0.0880 -0.3811 7134TIP3 OH286506 0.530 0.989 2.709 -0.0926 -0.2764 0.3463 7134TIP3 H186507 0.537 0.917 2.771 1.0349 -1.3033 -0.9043 7134TIP3 H286508 0.616 1.031 2.712 -0.6330 0.8382 0.8253 7135TIP3 OH286509 3.450 10.583 13.060 0.1023 -0.7120 -0.6360 7135TIP3 H186510 3.402 10.618 13.135 0.6130 -1.4349 0.0414 7135TIP3 H286511 3.513 10.522 13.098 -0.9904 -2.6512 -1.7889 7136TIP3 OH286512 2.595 12.077 14.163 0.5338 -0.5095 0.5033 7136TIP3 H186513 2.635 11.990 14.157 -1.7527 -1.5690 -0.7305 7136TIP3 H286514 2.612 12.118 14.078 -0.0410 -0.5356 0.3714 7137TIP3 OH286515 9.660 11.950 4.300 -1.1248 0.0925 0.4301 7137TIP3 H186516 9.635 12.041 4.313 -0.2715 0.4750 -0.4552 7137TIP3 H286517 9.694 11.922 4.384 0.3693 1.1861 0.2240 7138TIP3 OH286518 4.701 2.363 0.260 0.4954 0.0715 0.2673 7138TIP3 H186519 4.742 2.397 0.340 1.3886 -1.4397 0.4737 7138TIP3 H286520 4.648 2.437 0.228 -0.0687 0.6457 2.3518 7139TIP3 OH286521 9.188 11.811 11.231 0.2415 -0.7377 -0.3144 7139TIP3 H186522 9.234 11.872 11.289 -0.3240 -1.5939 1.0969 7139TIP3 H286523 9.098 11.809 11.265 -0.2581 -0.8374 -1.5886 7140TIP3 OH286524 9.556 11.003 13.602 -0.4437 -0.2412 -0.0245 7140TIP3 H186525 9.579 10.961 13.685 1.8459 0.3735 -0.2762 7140TIP3 H286526 9.603 10.952 13.536 -1.4261 -0.1044 -0.8538 7141TIP3 OH286527 3.910 0.300 12.166 -0.1764 0.4062 0.3434 7141TIP3 H186528 3.858 0.226 12.199 0.0227 0.1493 0.0944 7141TIP3 H286529 3.887 0.373 12.223 -0.8199 0.2984 0.2365 7142TIP3 OH286530 2.799 2.903 13.335 -0.4674 -0.3296 0.0534 7142TIP3 H186531 2.749 2.827 13.305 -1.1624 0.3465 -0.5659 7142TIP3 H286532 2.855 2.870 13.405 -0.2042 -1.5527 -0.7251 7143TIP3 OH286533 1.182 1.511 12.219 -0.2679 0.1367 -0.2472 7143TIP3 H186534 1.247 1.581 12.229 1.2593 -1.3703 1.0077 7143TIP3 H286535 1.101 1.549 12.254 0.1553 1.7069 -0.8677 7144TIP3 OH286536 1.847 9.611 12.396 -0.5129 0.0262 -0.9552 7144TIP3 H186537 1.768 9.612 12.449 -0.3521 0.5308 -0.7165 7144TIP3 H286538 1.855 9.700 12.362 -0.8181 -0.3736 -2.1489 7145TIP3 OH286539 10.445 9.047 10.909 0.1335 -0.3601 0.6825 7145TIP3 H186540 10.461 9.118 10.846 -0.1728 0.4391 1.4869 7145TIP3 H286541 10.398 8.981 10.859 1.8856 -0.7601 -0.5360 7146TIP3 OH286542 9.526 10.449 13.643 0.0115 -0.2897 0.4312 7146TIP3 H186543 9.457 10.486 13.589 0.4983 -1.8004 -1.3573 7146TIP3 H286544 9.517 10.354 13.632 0.9513 -0.6117 2.0180 7147TIP3 OH286545 9.811 2.738 5.483 -0.4908 -0.0466 -0.6349 7147TIP3 H186546 9.720 2.711 5.488 -0.5198 0.2546 2.1395 7147TIP3 H286547 9.849 2.683 5.414 -2.0459 -2.4738 0.3207 7148TIP3 OH286548 8.657 10.200 1.361 -0.5179 -0.4491 -0.4510 7148TIP3 H186549 8.614 10.194 1.276 -0.4171 0.5273 -0.5865 7148TIP3 H286550 8.735 10.253 1.345 -0.0609 -0.9369 0.0963 7149TIP3 OH286551 6.621 4.464 12.707 -0.7442 -0.3780 -0.6161 7149TIP3 H186552 6.600 4.557 12.714 -0.5047 -0.3880 0.3856 7149TIP3 H286553 6.638 4.450 12.613 0.2517 0.8086 -0.6375 7150TIP3 OH286554 10.500 12.144 3.036 0.1037 0.1597 -0.2173 7150TIP3 H186555 10.558 12.218 3.058 0.7590 0.1414 -1.7812 7150TIP3 H286556 10.504 12.138 2.941 -0.7701 -1.2514 -0.1882 7151TIP3 OH286557 12.160 0.961 4.580 -0.1559 0.4314 0.1727 7151TIP3 H186558 12.216 0.989 4.653 -1.0844 -1.5454 1.7218 7151TIP3 H286559 12.094 0.905 4.620 -4.2302 3.6624 -1.3086 7152TIP3 OH286560 7.972 5.894 12.293 -0.4221 -0.0966 -0.1535 7152TIP3 H186561 8.035 5.902 12.364 -0.2297 -1.0204 -0.2099 7152TIP3 H286562 7.899 5.950 12.318 -0.0644 0.1028 0.4446 7153TIP3 OH286563 10.877 5.227 11.420 -0.0110 -0.1735 0.6050 7153TIP3 H186564 10.820 5.282 11.473 0.0177 -0.6981 1.1929 7153TIP3 H286565 10.962 5.271 11.423 -0.3321 0.5228 -0.1429 7154TIP3 OH286566 2.244 10.331 12.970 -0.2764 0.1150 0.0855 7154TIP3 H186567 2.195 10.336 12.888 2.4105 -0.5289 -1.6940 7154TIP3 H286568 2.201 10.261 13.019 -0.9840 -0.6109 -1.4983 7155TIP3 OH286569 4.060 5.210 12.021 -0.3151 0.0128 -0.0790 7155TIP3 H186570 4.047 5.258 12.102 0.6162 -0.1639 0.1868 7155TIP3 H286571 4.144 5.241 11.988 -0.2591 -0.5776 -0.5121 7156TIP3 OH286572 7.190 3.639 10.592 0.0761 0.0215 0.7088 7156TIP3 H186573 7.233 3.722 10.614 1.6652 -0.2630 -1.0446 7156TIP3 H286574 7.251 3.572 10.621 -0.3029 -0.4723 0.3716 7157TIP3 OH286575 7.675 9.215 3.596 -0.0593 0.3492 -0.3103 7157TIP3 H186576 7.729 9.294 3.609 1.3264 -0.8286 1.6910 7157TIP3 H286577 7.619 9.211 3.674 -0.2631 -0.5158 -0.4900 7158TIP3 OH286578 3.442 6.642 14.177 -0.1170 0.0843 0.5088 7158TIP3 H186579 3.535 6.662 14.192 0.0916 1.2388 -1.7698 7158TIP3 H286580 3.401 6.728 14.169 -0.7530 -0.3520 -1.5650 7159TIP3 OH286581 1.202 5.135 3.164 -0.2536 0.0982 0.4430 7159TIP3 H186582 1.142 5.198 3.124 1.2264 0.5010 -1.3078 7159TIP3 H286583 1.208 5.064 3.100 1.0694 0.0605 0.5696 7160TIP3 OH286584 5.839 3.286 3.989 0.2803 -0.6295 0.3585 7160TIP3 H186585 5.888 3.365 4.013 3.5563 -2.6758 1.1268 7160TIP3 H286586 5.834 3.289 3.893 0.8848 0.2172 0.3457 7161TIP3 OH286587 0.620 9.191 1.245 -0.5344 -0.3092 -0.2833 7161TIP3 H186588 0.684 9.141 1.297 -1.7881 -0.9115 0.7522 7161TIP3 H286589 0.564 9.124 1.205 -1.8391 0.2193 0.5912 7162TIP3 OH286590 7.552 8.822 1.590 0.3410 -0.1379 0.8005 7162TIP3 H186591 7.503 8.741 1.576 -1.0199 0.1805 3.3276 7162TIP3 H286592 7.493 8.891 1.560 0.8611 0.0480 0.1730 7163TIP3 OH286593 8.838 11.700 8.722 0.0035 0.0494 0.1820 7163TIP3 H186594 8.881 11.659 8.647 -0.9260 -0.2144 -0.2257 7163TIP3 H286595 8.910 11.724 8.780 0.6128 -2.6285 0.6888 7164TIP3 OH286596 12.207 5.421 13.436 0.8184 0.2831 -0.7555 7164TIP3 H186597 0.036 5.391 13.432 1.4334 2.1259 -1.5616 7164TIP3 H286598 12.156 5.348 13.400 2.1563 -0.0823 -1.9799 7165TIP3 OH286599 1.635 5.404 5.129 0.0040 -0.1070 0.6314 7165TIP3 H186600 1.631 5.497 5.150 -0.5272 -0.0262 0.1771 7165TIP3 H286601 1.552 5.368 5.161 -0.1164 -0.2808 0.1224 7166TIP3 OH286602 9.888 2.619 3.001 0.4370 0.7458 -0.3398 7166TIP3 H186603 9.970 2.659 2.971 0.1619 1.4150 -0.2143 7166TIP3 H286604 9.904 2.524 2.994 0.6892 0.8687 -1.7761 7167TIP3 OH286605 11.663 10.269 9.621 -0.0007 0.4293 0.0305 7167TIP3 H186606 11.679 10.216 9.543 0.4725 -2.2612 1.8040 7167TIP3 H286607 11.577 10.240 9.652 0.0275 1.0928 0.7705 7168TIP3 OH286608 5.164 7.560 4.257 -0.2141 0.2194 0.3995 7168TIP3 H186609 5.125 7.600 4.334 -0.9417 -0.6544 0.4976 7168TIP3 H286610 5.125 7.473 4.252 0.1207 0.1117 -0.7230 7169TIP3 OH286611 5.318 2.652 0.441 0.1200 0.5674 -0.1426 7169TIP3 H186612 5.223 2.653 0.446 0.1516 -0.5081 1.8783 7169TIP3 H286613 5.338 2.620 0.354 -1.3929 -0.4137 -0.1558 7170TIP3 OH286614 2.635 1.010 13.202 0.7723 -0.1441 0.1377 7170TIP3 H186615 2.694 0.984 13.131 1.5026 -1.3617 1.1580 7170TIP3 H286616 2.587 0.931 13.223 -0.8924 0.6961 -0.3018 7171TIP3 OH286617 0.029 5.342 3.229 -0.1019 0.4529 0.0781 7171TIP3 H186618 0.028 5.249 3.206 0.3949 0.8717 -1.8384 7171TIP3 H286619 0.119 5.358 3.256 -0.1703 0.4001 0.3395 7172TIP3 OH286620 7.930 3.422 10.664 -0.2645 -0.3845 0.3687 7172TIP3 H186621 7.933 3.351 10.728 0.5006 0.8286 1.7265 7172TIP3 H286622 7.954 3.500 10.713 0.3678 0.5931 -1.4087 7173TIP3 OH286623 3.584 1.776 0.419 0.2807 -0.0936 0.1014 7173TIP3 H186624 3.529 1.704 0.387 -0.4109 0.5332 -0.1397 7173TIP3 H286625 3.673 1.748 0.402 -0.0406 0.0894 -2.1179 7174TIP3 OH286626 6.543 11.699 10.688 -0.0665 -0.4798 -0.6561 7174TIP3 H186627 6.610 11.637 10.660 -1.0877 -1.4368 -1.0390 7174TIP3 H286628 6.496 11.721 10.608 0.4089 0.9688 -0.5614 7175TIP3 OH286629 3.026 11.052 13.867 0.4403 -0.0177 0.1937 7175TIP3 H186630 2.942 11.094 13.885 0.5384 0.3200 -0.1172 7175TIP3 H286631 3.004 10.977 13.812 0.0966 -1.2936 2.0106 7176TIP3 OH286632 2.943 7.807 13.375 0.2445 0.4990 -0.0951 7176TIP3 H186633 3.038 7.798 13.368 0.3398 0.7636 0.7579 7176TIP3 H286634 2.918 7.745 13.443 -0.1054 0.9092 0.1580 7177TIP3 OH286635 6.195 7.118 4.015 -0.7945 -0.2558 -0.6718 7177TIP3 H186636 6.247 7.198 4.027 0.3766 -1.0727 -0.0149 7177TIP3 H286637 6.130 7.121 4.085 -2.6649 1.4975 -2.3776 7178TIP3 OH286638 7.675 10.004 2.574 0.3427 -0.7725 -0.4411 7178TIP3 H186639 7.630 9.967 2.498 -0.7596 1.4588 -0.9526 7178TIP3 H286640 7.658 10.098 2.569 4.8797 0.2775 -0.5390 7179TIP3 OH286641 0.482 9.200 9.531 -0.3673 0.0902 -0.4914 7179TIP3 H186642 0.418 9.211 9.601 1.3543 0.8959 1.0421 7179TIP3 H286643 0.495 9.288 9.495 0.1738 0.0187 -0.4904 7180TIP3 OH286644 1.998 5.191 2.131 -0.6577 0.1060 -0.0869 7180TIP3 H186645 2.046 5.111 2.110 -0.1313 0.3277 0.2583 7180TIP3 H286646 2.047 5.260 2.088 -1.8927 0.1069 -1.5672 7181TIP3 OH286647 1.808 3.427 9.259 -0.1099 -0.1499 0.1575 7181TIP3 H186648 1.752 3.489 9.305 -1.2781 -0.9517 -0.1267 7181TIP3 H286649 1.763 3.343 9.268 -0.2589 -0.3961 -2.1784 7182TIP3 OH286650 3.285 2.048 1.522 -0.0639 -0.2259 -0.2461 7182TIP3 H186651 3.373 2.081 1.539 -0.8159 0.1269 3.8358 7182TIP3 H286652 3.293 1.953 1.530 0.0856 -0.2640 -0.8064 7183TIP3 OH286653 6.094 7.041 0.786 -0.2843 0.5597 0.0093 7183TIP3 H186654 6.026 7.037 0.719 -1.9027 2.1878 1.4535 7183TIP3 H286655 6.049 7.015 0.867 0.7427 1.8420 1.0350 7184TIP3 OH286656 0.445 3.683 1.900 0.0322 -0.6524 0.2889 7184TIP3 H186657 0.400 3.603 1.929 0.6140 -1.7916 -1.7376 7184TIP3 H286658 0.527 3.651 1.861 0.4148 0.9754 -0.2941 7185TIP3 OH286659 8.606 11.813 0.010 -0.0633 -0.1688 -0.3010 7185TIP3 H186660 8.512 11.802 0.022 0.0447 -2.3628 -0.9898 7185TIP3 H286661 8.617 11.827 14.149 0.2714 0.7123 -0.1423 7186TIP3 OH286662 11.567 0.591 12.744 0.0802 -0.4365 0.5454 7186TIP3 H186663 11.517 0.549 12.814 -0.8177 -1.5386 -0.7096 7186TIP3 H286664 11.654 0.605 12.782 -1.0930 1.5106 2.7989 7187TIP3 OH286665 10.539 9.513 12.813 0.3261 -0.3876 -0.3464 7187TIP3 H186666 10.501 9.509 12.726 0.8526 1.0542 -0.6752 7187TIP3 H286667 10.632 9.533 12.798 0.5296 -0.6264 0.5275 7188TIP3 OH286668 3.759 3.765 13.760 -0.1009 0.3493 -0.3868 7188TIP3 H186669 3.697 3.700 13.728 0.6428 -1.2507 1.2495 7188TIP3 H286670 3.845 3.733 13.733 0.2671 0.7267 0.2805 7189TIP3 OH286671 10.566 2.903 11.808 0.5295 -0.2032 -0.1086 7189TIP3 H186672 10.563 2.920 11.902 1.3034 1.1974 -0.3170 7189TIP3 H286673 10.659 2.893 11.788 0.7586 3.1076 -1.2761 7190TIP3 OH286674 0.562 6.016 5.367 0.6259 0.5116 -0.0880 7190TIP3 H186675 0.509 6.093 5.350 0.7213 0.6715 0.3285 7190TIP3 H286676 0.582 6.020 5.460 0.0532 -0.3823 0.0914 7191TIP3 OH286677 9.442 8.301 13.277 0.1595 0.3909 -0.1057 7191TIP3 H186678 9.364 8.355 13.266 -0.0104 0.1926 0.1255 7191TIP3 H286679 9.458 8.299 13.371 0.5498 0.5789 -0.1636 7192TIP3 OH286680 8.117 3.448 1.824 -0.1945 0.0364 0.2963 7192TIP3 H186681 8.143 3.382 1.760 -0.3321 -0.1616 0.4435 7192TIP3 H286682 8.197 3.469 1.872 -0.2192 -0.2704 0.4739 7193TIP3 OH286683 4.836 11.252 11.635 0.0096 -0.2898 0.0631 7193TIP3 H186684 4.760 11.250 11.578 -0.3415 -1.3121 0.5237 7193TIP3 H286685 4.876 11.166 11.624 1.2644 0.3400 -0.3818 7194TIP3 OH286686 8.469 5.877 13.522 -0.1987 -0.2680 -0.9535 7194TIP3 H186687 8.444 5.934 13.595 0.4061 -0.0677 -0.8970 7194TIP3 H286688 8.460 5.788 13.557 -1.6966 -0.2415 -1.2167 7195TIP3 OH286689 6.337 7.654 3.223 -0.2063 -0.2388 -0.1467 7195TIP3 H186690 6.247 7.662 3.256 0.1627 -0.8688 1.0680 7195TIP3 H286691 6.327 7.645 3.128 -1.5103 -1.5891 0.0765 7196TIP3 OH286692 11.969 9.037 2.662 -0.5014 0.1900 0.6383 7196TIP3 H186693 11.959 8.979 2.738 -0.1901 -2.5149 -1.2302 7196TIP3 H286694 12.058 9.021 2.632 0.4174 3.4082 1.2605 7197TIP3 OH286695 6.643 1.100 13.452 0.4639 -0.0428 -0.1888 7197TIP3 H186696 6.660 1.032 13.516 -0.1767 0.6168 0.7161 7197TIP3 H286697 6.549 1.095 13.435 0.6265 -0.2255 -1.1103 7198TIP3 OH286698 1.153 0.080 9.604 0.0644 0.3430 0.3962 7198TIP3 H186699 1.152 0.175 9.615 3.2142 0.4848 0.4774 7198TIP3 H286700 1.164 0.067 9.510 -1.1294 -0.0025 0.2906 7199TIP3 OH286701 6.205 6.370 10.111 0.0662 0.1017 0.7002 7199TIP3 H186702 6.172 6.288 10.147 -0.3317 0.4914 1.2258 7199TIP3 H286703 6.127 6.421 10.092 0.3383 1.2016 2.3340 7200TIP3 OH286704 2.839 8.958 2.777 0.2299 -0.3369 -0.3739 7200TIP3 H186705 2.814 8.930 2.690 0.2808 1.3115 -0.9504 7200TIP3 H286706 2.930 8.930 2.786 0.1795 -0.6367 -0.7796 7201TIP3 OH286707 8.067 10.148 9.859 -0.0773 0.5371 -0.8245 7201TIP3 H186708 8.142 10.113 9.811 -0.3134 -0.3226 -0.5803 7201TIP3 H286709 8.092 10.141 9.951 0.3723 2.1779 -0.7807 7202TIP3 OH286710 10.384 4.079 12.136 -0.2411 0.6396 0.1303 7202TIP3 H186711 10.417 4.126 12.212 -1.3036 1.5962 0.0203 7202TIP3 H286712 10.302 4.039 12.166 -0.5267 0.7966 -0.4240 7203TIP3 OH286713 10.760 3.639 11.124 0.6803 0.5220 0.7540 7203TIP3 H186714 10.724 3.667 11.208 -1.3262 0.7868 -0.1459 7203TIP3 H286715 10.695 3.578 11.089 1.3099 0.6943 -0.7843 7204TIP3 OH286716 9.776 2.314 12.332 0.5079 0.5966 -0.0386 7204TIP3 H186717 9.682 2.319 12.348 0.2475 -2.3221 -0.0052 7204TIP3 H286718 9.786 2.241 12.271 2.9486 -3.0894 4.0840 7205TIP3 OH286719 7.294 9.733 3.512 0.6774 0.8908 -0.6642 7205TIP3 H186720 7.308 9.789 3.588 -0.4707 1.7927 -1.0896 7205TIP3 H286721 7.236 9.663 3.543 3.6213 -1.3122 0.3911 7206TIP3 OH286722 0.342 0.835 0.026 -0.3937 -0.1250 -0.2623 7206TIP3 H186723 0.271 0.890 14.226 -2.0627 -1.3113 1.0943 7206TIP3 H286724 0.368 0.782 14.184 0.4755 1.6906 -1.2931 7207TIP3 OH286725 9.840 10.173 2.540 -0.1583 0.4295 0.3507 7207TIP3 H186726 9.867 10.091 2.581 0.4367 -0.1768 -1.1498 7207TIP3 H286727 9.746 10.178 2.556 -0.5456 -1.4575 -0.9468 7208TIP3 OH286728 9.136 5.719 1.077 -0.1402 -0.6253 0.0879 7208TIP3 H186729 9.183 5.784 1.024 -1.4098 -0.6799 -1.1646 7208TIP3 H286730 9.134 5.758 1.165 -0.8261 1.0530 -0.6166 7209TIP3 OH286731 2.820 9.967 11.737 -0.4386 -0.2602 -0.2489 7209TIP3 H186732 2.736 9.921 11.743 -0.9161 0.7424 1.3425 7209TIP3 H286733 2.885 9.898 11.736 -1.1991 -1.0336 0.8608 7210TIP3 OH286734 11.762 7.777 12.346 0.2832 0.0486 -0.4152 7210TIP3 H186735 11.726 7.833 12.277 -2.6431 0.2964 1.1486 7210TIP3 H286736 11.714 7.695 12.337 -0.7443 0.3451 1.7017 7211TIP3 OH286737 9.446 8.798 12.555 -0.1601 0.0201 0.3095 7211TIP3 H186738 9.488 8.714 12.538 3.0156 1.3223 0.7989 7211TIP3 H286739 9.359 8.791 12.518 -0.5293 -3.9197 1.5668 7212TIP3 OH286740 7.913 7.391 1.484 -0.5670 -0.1956 -0.2851 7212TIP3 H186741 7.930 7.441 1.404 -0.5399 0.7118 0.2712 7212TIP3 H286742 7.970 7.431 1.549 0.7904 -2.1173 -0.2209 7213TIP3 OH286743 5.613 7.771 5.429 -0.2494 0.3435 -0.0448 7213TIP3 H186744 5.540 7.711 5.443 0.2603 -0.1834 0.4091 7213TIP3 H286745 5.687 7.714 5.405 0.2877 0.7669 0.5653 7214TIP3 OH286746 10.185 0.039 11.392 -0.3111 0.2375 0.5978 7214TIP3 H186747 10.100 0.002 11.416 0.3654 0.5030 3.7588 7214TIP3 H286748 10.235 12.225 11.359 -0.9140 -0.4658 1.2344 7215TIP3 OH286749 8.036 9.311 10.497 -0.3228 0.0482 -0.5879 7215TIP3 H186750 8.117 9.300 10.446 -0.5680 1.8005 -1.4100 7215TIP3 H286751 8.046 9.396 10.540 -0.8873 -0.6318 0.9443 7216TIP3 OH286752 11.827 8.218 1.107 -0.3027 0.2738 0.0144 7216TIP3 H186753 11.834 8.197 1.014 -0.5162 1.2298 -0.2293 7216TIP3 H286754 11.915 8.201 1.141 -0.1349 0.2224 -0.4287 7217TIP3 OH286755 11.440 3.980 0.508 -0.3198 -0.3614 0.1017 7217TIP3 H186756 11.460 3.892 0.541 0.5891 -0.3248 -0.3153 7217TIP3 H286757 11.346 3.977 0.488 -0.5407 -0.8765 1.1407 7218TIP3 OH286758 8.418 9.604 3.046 -0.3941 -0.0558 0.1844 7218TIP3 H186759 8.421 9.583 3.140 1.2605 1.1334 0.4329 7218TIP3 H286760 8.423 9.699 3.042 0.5316 -0.1268 -1.1321 7219TIP3 OH286761 11.757 5.166 1.308 -0.7360 -0.9067 -0.4970 7219TIP3 H186762 11.765 5.091 1.249 2.5067 1.4777 -3.5176 7219TIP3 H286763 11.673 5.206 1.284 -0.3727 -1.0940 -2.2281 7220TIP3 OH286764 1.199 9.640 9.987 -0.4731 0.1107 0.2502 7220TIP3 H186765 1.224 9.704 10.054 0.4818 -2.0098 2.0284 7220TIP3 H286766 1.110 9.614 10.011 0.1676 -1.2506 1.2350 7221TIP3 OH286767 11.189 0.911 1.489 0.7254 -0.7741 0.0968 7221TIP3 H186768 11.233 0.960 1.559 0.8882 -2.0548 0.9201 7221TIP3 H286769 11.254 0.849 1.458 0.0949 -1.4210 0.0391 7222TIP3 OH286770 2.235 9.409 5.112 0.0254 -0.0051 -0.1687 7222TIP3 H186771 2.252 9.342 5.178 0.6127 -0.3706 -0.6702 7222TIP3 H286772 2.318 9.456 5.103 -0.0805 0.1108 -0.5591 7223TIP3 OH286773 0.298 3.451 10.218 -0.2685 -0.2790 0.0085 7223TIP3 H186774 0.269 3.528 10.267 1.3861 0.4242 -0.0753 7223TIP3 H286775 0.241 3.381 10.249 -2.1978 1.0634 -0.3269 7224TIP3 OH286776 11.910 10.548 4.875 0.5855 0.0850 0.0868 7224TIP3 H186777 11.911 10.567 4.782 0.8098 0.9849 0.2683 7224TIP3 H286778 11.840 10.603 4.910 1.5068 0.8935 0.6829 7225TIP3 OH286779 2.032 10.408 9.039 0.1736 -0.4902 0.0658 7225TIP3 H186780 2.079 10.401 8.955 0.9113 0.1945 0.4108 7225TIP3 H286781 1.967 10.477 9.024 3.1814 2.9014 1.2941 7226TIP3 OH286782 7.050 0.533 11.861 0.5097 -0.0433 -0.2726 7226TIP3 H186783 6.958 0.556 11.856 0.1263 -0.4333 3.1321 7226TIP3 H286784 7.090 0.579 11.787 -2.0727 1.6281 -0.7523 7227TIP3 OH286785 4.151 7.663 2.277 0.0764 0.5524 0.7297 7227TIP3 H186786 4.083 7.633 2.337 -2.0102 -1.5179 -2.4153 7227TIP3 H286787 4.130 7.756 2.264 -1.4101 0.2547 0.7675 7228TIP3 OH286788 6.688 2.059 12.911 0.8940 0.2104 0.2222 7228TIP3 H186789 6.637 2.053 12.831 0.7086 1.3059 0.2402 7228TIP3 H286790 6.657 1.986 12.965 -0.2644 0.5224 0.0133 7229TIP3 OH286791 5.709 4.770 12.557 0.3070 -0.2354 -0.0808 7229TIP3 H186792 5.757 4.690 12.580 0.2881 -0.5645 -1.1488 7229TIP3 H286793 5.642 4.778 12.626 0.0594 -1.3609 -0.1717 7230TIP3 OH286794 0.227 6.520 13.800 0.0222 0.0140 -0.0313 7230TIP3 H186795 0.294 6.452 13.801 0.3055 0.2616 1.6527 7230TIP3 H286796 0.152 6.479 13.756 0.5804 -0.9771 -0.0910 7231TIP3 OH286797 8.587 11.798 5.116 0.4209 0.1860 -0.4448 7231TIP3 H186798 8.529 11.872 5.134 0.3204 -0.1123 0.5527 7231TIP3 H286799 8.639 11.789 5.196 -1.2243 -2.3054 0.4698 7232TIP3 OH286800 8.682 7.177 1.755 -0.4990 0.0660 -0.3083 7232TIP3 H186801 8.728 7.241 1.700 -1.3288 0.7120 -0.2636 7232TIP3 H286802 8.676 7.219 1.841 -2.4933 0.6547 -0.6921 7233TIP3 OH286803 3.580 1.799 11.874 -0.0905 0.2326 0.2534 7233TIP3 H186804 3.675 1.808 11.878 0.0849 0.2178 -2.2621 7233TIP3 H286805 3.566 1.716 11.829 -1.3791 -0.8331 2.4462 7234TIP3 OH286806 0.360 1.344 9.137 -0.8633 -0.2540 -0.4143 7234TIP3 H186807 0.408 1.322 9.216 -1.4965 0.1503 0.0963 7234TIP3 H286808 0.277 1.379 9.168 -0.5449 1.3078 -1.2150 7235TIP3 OH286809 1.607 0.491 10.200 -0.3375 0.2335 -0.3359 7235TIP3 H186810 1.645 0.496 10.288 1.4157 3.0590 -1.1336 7235TIP3 H286811 1.589 0.398 10.188 -0.2876 -0.3237 2.8352 7236TIP3 OH286812 6.570 2.168 10.652 -0.1122 0.4446 -0.4502 7236TIP3 H186813 6.573 2.149 10.746 1.2076 -0.1077 -0.5763 7236TIP3 H286814 6.484 2.136 10.623 0.3864 -1.5561 0.1448 7237TIP3 OH286815 9.075 3.618 2.916 -0.4425 0.1319 -0.6118 7237TIP3 H186816 9.061 3.697 2.969 0.4457 0.4263 -0.7789 7237TIP3 H286817 9.022 3.551 2.957 0.3367 0.3157 0.7452 7238TIP3 OH286818 0.917 4.455 0.752 0.0882 0.0648 -0.4937 7238TIP3 H186819 0.978 4.529 0.757 1.0891 -0.7072 -0.7739 7238TIP3 H286820 0.901 4.444 0.658 -0.6241 0.3568 -0.4142 7239TIP3 OH286821 3.792 12.035 13.099 -0.1359 -0.3423 0.2673 7239TIP3 H186822 3.885 12.041 13.079 -0.4129 0.3102 -0.9068 7239TIP3 H286823 3.748 12.047 13.015 -1.2860 -0.5296 0.8177 7240TIP3 OH286824 0.851 6.136 2.250 -0.8016 -0.3013 -0.6630 7240TIP3 H186825 0.892 6.053 2.273 -1.6954 -0.5760 -0.0212 7240TIP3 H286826 0.790 6.154 2.321 -0.5325 0.9768 -0.7288 7241TIP3 OH286827 2.565 5.047 0.853 -0.1371 0.1660 -0.2210 7241TIP3 H186828 2.501 5.115 0.869 -1.1691 -0.8747 0.1750 7241TIP3 H286829 2.619 5.081 0.781 -1.6475 0.7111 -1.1299 7242TIP3 OH286830 8.964 4.311 1.919 -0.2654 -0.3234 -0.0641 7242TIP3 H186831 8.916 4.342 1.842 -0.3228 -0.0750 0.0680 7242TIP3 H286832 8.969 4.388 1.976 -1.5827 -0.8873 0.8685 7243TIP3 OH286833 6.863 2.973 11.952 -0.2496 0.2836 -0.0452 7243TIP3 H186834 6.894 2.883 11.965 0.0405 0.3382 -0.3327 7243TIP3 H286835 6.834 2.975 11.861 0.3570 0.6551 -0.2395 7244TIP3 OH286836 11.147 7.951 2.949 0.2456 -0.0628 0.8242 7244TIP3 H186837 11.239 7.936 2.928 0.3954 -1.7587 2.4348 7244TIP3 H286838 11.099 7.897 2.885 0.3165 1.1131 -0.2561 7245TIP3 OH286839 2.017 4.040 4.395 -0.4226 -0.1147 -0.3686 7245TIP3 H186840 2.035 4.114 4.338 -1.0858 -0.4224 -0.9842 7245TIP3 H286841 2.095 3.984 4.387 -1.1964 -0.9932 -2.3163 7246TIP3 OH286842 9.339 9.557 0.014 -0.4231 0.9670 -0.2439 7246TIP3 H186843 9.271 9.510 0.062 0.2412 0.3505 0.1100 7246TIP3 H286844 9.320 9.649 0.031 -0.9612 0.7917 0.1455 7247TIP3 OH286845 3.747 5.602 10.169 0.5576 0.3422 0.3658 7247TIP3 H186846 3.778 5.607 10.078 -1.5404 0.2432 -0.4234 7247TIP3 H286847 3.812 5.652 10.219 2.5258 -0.7741 -0.9346 7248TIP3 OH286848 5.078 4.336 12.779 0.3427 0.5436 0.4383 7248TIP3 H186849 5.112 4.392 12.710 1.0743 1.7010 1.7109 7248TIP3 H286850 5.133 4.258 12.776 -0.3423 0.0801 -0.9886 7249TIP3 OH286851 4.624 7.618 13.696 -0.5813 -0.3719 0.2318 7249TIP3 H186852 4.575 7.698 13.675 1.3080 0.6459 -0.5460 7249TIP3 H286853 4.615 7.609 13.791 -0.7985 0.7982 0.3373 7250TIP3 OH286854 5.745 11.100 5.957 -0.2488 0.2497 0.1361 7250TIP3 H186855 5.768 11.090 6.050 -1.4413 -0.6889 0.3694 7250TIP3 H286856 5.659 11.142 5.959 -0.7530 -0.7175 -0.4900 7251TIP3 OH286857 2.790 8.974 9.272 -0.3429 -0.1239 0.4251 7251TIP3 H186858 2.869 8.928 9.300 -0.3662 0.3176 1.2250 7251TIP3 H286859 2.800 9.062 9.307 -1.1687 -0.0519 0.4902 7252TIP3 OH286860 4.275 0.792 4.183 0.5283 -0.3140 0.3058 7252TIP3 H186861 4.338 0.839 4.129 0.1412 0.3584 0.4337 7252TIP3 H286862 4.315 0.706 4.197 0.5859 -0.5418 -1.1315 7253TIP3 OH286863 1.991 8.077 0.267 0.3791 -0.1690 -0.0162 7253TIP3 H186864 1.896 8.066 0.261 0.5978 -1.7777 -1.5374 7253TIP3 H286865 2.026 7.988 0.256 2.0660 0.2770 1.2033 7254TIP3 OH286866 1.419 0.205 3.156 0.1040 0.2418 0.2995 7254TIP3 H186867 1.395 0.117 3.125 -0.9824 0.6693 -0.1095 7254TIP3 H286868 1.413 0.260 3.079 0.2720 0.7781 0.6665 7255TIP3 OH286869 1.801 1.414 2.049 0.3116 -0.2021 0.8795 7255TIP3 H186870 1.751 1.382 2.124 0.8810 0.4910 1.5540 7255TIP3 H286871 1.885 1.369 2.055 0.5776 0.3141 0.9954 7256TIP3 OH286872 1.304 6.263 13.478 -0.0626 0.1787 0.2777 7256TIP3 H186873 1.307 6.227 13.567 -1.4005 0.8957 0.6355 7256TIP3 H286874 1.305 6.358 13.490 -1.6036 0.3116 -0.3774 7257TIP3 OH286875 9.584 10.800 13.091 0.1641 -0.3357 0.1708 7257TIP3 H186876 9.600 10.870 13.029 -0.6245 -0.0696 0.2650 7257TIP3 H286877 9.500 10.821 13.131 0.6631 -0.4799 1.3552 7258TIP3 OH286878 3.360 4.887 13.178 0.6231 -0.0645 -0.1499 7258TIP3 H186879 3.424 4.839 13.231 -0.0796 -0.9900 -0.1229 7258TIP3 H286880 3.277 4.844 13.195 0.4451 -0.7856 -2.4266 7259TIP3 OH286881 8.795 0.715 2.421 0.1865 0.2790 0.4521 7259TIP3 H186882 8.766 0.704 2.330 -0.3269 1.0980 0.5070 7259TIP3 H286883 8.725 0.676 2.473 0.5287 -0.2820 0.4987 7260TIP3 OH286884 7.535 11.545 1.148 -0.5713 -0.5943 0.2011 7260TIP3 H186885 7.622 11.584 1.139 -0.5464 -0.3212 1.5093 7260TIP3 H286886 7.520 11.501 1.064 -0.0946 1.1785 -0.8755 7261TIP3 OH286887 6.870 11.484 0.034 0.3740 -0.2344 -0.2558 7261TIP3 H186888 6.871 11.525 0.120 0.7825 0.3610 -0.5401 7261TIP3 H286889 6.850 11.392 0.051 -3.4739 0.5178 0.2197 7262TIP3 OH286890 1.752 12.055 10.496 0.0097 -0.6256 -0.3048 7262TIP3 H186891 1.665 12.014 10.500 -0.1975 -0.0867 3.3834 7262TIP3 H286892 1.813 11.982 10.508 -0.0063 -0.7117 -0.7131 7263TIP3 OH286893 5.368 4.442 9.515 0.2017 0.4449 0.4085 7263TIP3 H186894 5.346 4.533 9.495 0.8657 0.2653 -1.2534 7263TIP3 H286895 5.329 4.392 9.444 0.0813 -0.5667 1.1616 7264TIP3 OH286896 6.303 10.935 1.611 0.2720 0.3359 -0.0576 7264TIP3 H186897 6.379 10.985 1.580 -1.0313 1.5792 -1.4114 7264TIP3 H286898 6.279 10.976 1.694 1.5585 -0.6355 0.8407 7265TIP3 OH286899 4.316 5.011 9.903 -0.0615 0.0574 -0.4915 7265TIP3 H186900 4.262 4.944 9.862 -1.2252 0.6304 0.0878 7265TIP3 H286901 4.389 4.962 9.942 -0.2377 -0.7313 -1.1183 7266TIP3 OH286902 10.930 9.285 2.242 0.3187 0.2156 0.1858 7266TIP3 H186903 10.842 9.247 2.248 -0.5142 1.6990 -1.7529 7266TIP3 H286904 10.983 9.217 2.200 -0.3048 -0.0393 -0.1909 7267TIP3 OH286905 11.805 4.648 4.848 -0.4770 0.3367 0.3187 7267TIP3 H186906 11.840 4.568 4.808 1.0584 1.5380 -0.8563 7267TIP3 H286907 11.836 4.719 4.792 -1.5826 1.8077 1.4719 7268TIP3 OH286908 9.324 0.145 13.094 0.0551 0.4692 -0.3046 7268TIP3 H186909 9.329 0.227 13.046 0.1887 -0.0783 -1.2382 7268TIP3 H286910 9.247 0.155 13.150 0.0208 1.1885 -0.4718 7269TIP3 OH286911 9.796 0.532 10.039 -0.4551 -0.3183 0.6412 7269TIP3 H186912 9.767 0.608 9.988 0.1989 -0.2598 0.3544 7269TIP3 H286913 9.882 0.511 10.004 -0.4675 -0.9551 0.9888 7270TIP3 OH286914 0.579 5.304 11.819 -0.2643 -0.0718 0.0723 7270TIP3 H186915 0.589 5.388 11.865 4.7382 -0.6254 0.6218 7270TIP3 H286916 0.580 5.238 11.889 0.0066 -0.6781 -0.4945 7271TIP3 OH286917 12.202 1.033 2.148 0.2024 0.3928 -0.5343 7271TIP3 H186918 12.197 0.952 2.198 0.2746 1.5813 1.5175 7271TIP3 H286919 12.111 1.053 2.125 0.3265 -1.0765 -2.5280 7272TIP3 OH286920 0.939 1.897 0.902 0.2184 -0.2576 0.0815 7272TIP3 H186921 0.954 1.991 0.895 -1.0925 0.1229 1.8004 7272TIP3 H286922 0.921 1.869 0.813 -0.6395 1.3602 -0.2882 7273TIP3 OH286923 8.080 3.682 0.045 0.5404 0.4513 -0.0920 7273TIP3 H186924 8.091 3.693 14.183 -1.3495 -0.0174 -0.4121 7273TIP3 H286925 8.128 3.756 0.083 0.1429 1.4731 -1.4760 7274TIP3 OH286926 7.692 11.165 1.434 0.2185 -0.3294 0.2701 7274TIP3 H186927 7.747 11.112 1.376 -0.1788 -0.8961 0.4009 7274TIP3 H286928 7.744 11.243 1.451 0.2889 -0.0743 -0.9791 7275TIP3 OH286929 7.021 0.422 12.528 0.2960 -0.1551 0.3858 7275TIP3 H186930 7.049 0.509 12.554 1.5373 -0.2749 -0.4709 7275TIP3 H286931 6.934 0.434 12.491 -0.1772 0.4705 1.6278 7276TIP3 OH286932 4.535 4.271 1.962 -0.3475 0.1276 0.2206 7276TIP3 H186933 4.525 4.299 1.871 -3.3410 2.5833 1.1424 7276TIP3 H286934 4.551 4.352 2.011 2.7458 -1.2821 1.8233 7277TIP3 OH286935 1.531 3.726 0.014 -0.3135 -0.0642 0.0499 7277TIP3 H186936 1.540 3.690 0.102 2.2492 -1.2645 -0.6194 7277TIP3 H286937 1.488 3.811 0.027 1.1954 0.4079 2.6014 7278TIP3 OH286938 5.506 1.656 10.448 -0.3134 0.2743 0.1725 7278TIP3 H186939 5.576 1.685 10.390 0.3102 -0.2420 0.6526 7278TIP3 H286940 5.528 1.695 10.533 -0.8484 0.4697 0.2246 7279TIP3 OH286941 8.915 0.784 0.896 -0.1781 -1.1900 -0.3631 7279TIP3 H186942 8.898 0.698 0.935 2.7270 -1.4827 0.4661 7279TIP3 H286943 8.944 0.838 0.970 3.1704 -1.0750 -1.6006 7280TIP3 OH286944 1.953 1.982 9.772 -0.0277 0.5025 0.0515 7280TIP3 H186945 1.988 1.902 9.812 -1.1936 -0.4414 -0.7225 7280TIP3 H286946 1.859 1.979 9.792 -0.6794 -0.0274 -2.7084 7281TIP3 OH286947 4.221 2.131 0.260 -0.2057 0.7669 0.0761 7281TIP3 H186948 4.316 2.141 0.251 -0.0352 -0.5749 0.2335 7281TIP3 H286949 4.207 2.122 0.354 -0.3189 -0.4939 -0.0475 7282TIP3 OH286950 9.534 5.987 0.523 0.1282 -0.8534 -0.2631 7282TIP3 H186951 9.581 6.054 0.572 -0.5517 -1.6396 1.5684 7282TIP3 H286952 9.596 5.957 0.457 1.2506 -0.0468 0.3857 7283TIP3 OH286953 6.017 3.721 3.276 0.4305 0.3381 -0.0690 7283TIP3 H186954 5.933 3.755 3.308 0.3358 -1.2171 1.4710 7283TIP3 H286955 6.037 3.776 3.200 -0.8796 2.1837 0.8356 7284TIP3 OH286956 12.096 7.643 1.932 0.3964 -0.4230 -0.5926 7284TIP3 H186957 12.007 7.616 1.911 -0.2534 2.1383 -1.5682 7284TIP3 H286958 12.137 7.566 1.971 -2.3728 -1.5543 0.3032 7285TIP3 OH286959 8.525 8.742 12.745 0.2323 -0.2853 0.1706 7285TIP3 H186960 8.468 8.817 12.730 -1.1318 -1.0724 1.2139 7285TIP3 H286961 8.486 8.696 12.819 2.6266 -0.4749 1.4288 7286TIP3 OH286962 9.486 0.473 12.078 -0.2976 0.4470 -0.3464 7286TIP3 H186963 9.544 0.399 12.096 0.2243 1.0479 0.5137 7286TIP3 H286964 9.430 0.442 12.006 1.2815 -0.0581 -1.4294 7287TIP3 OH286965 10.862 6.477 2.839 -0.3968 0.4229 0.1024 7287TIP3 H186966 10.814 6.560 2.840 0.0517 0.7177 1.9149 7287TIP3 H286967 10.909 6.477 2.756 -1.5141 1.3107 -0.5629 7288TIP3 OH286968 2.804 10.458 1.396 0.3465 -0.0267 0.1404 7288TIP3 H186969 2.781 10.430 1.308 -0.1808 0.6363 0.0656 7288TIP3 H286970 2.886 10.507 1.385 0.3876 -0.1147 0.0503 7289TIP3 OH286971 4.865 11.238 0.042 0.7622 -0.0158 -0.8389 7289TIP3 H186972 4.804 11.222 0.114 -0.1855 -1.3036 -1.8702 7289TIP3 H286973 4.860 11.332 0.026 -1.3535 -0.1448 -1.2096 7290TIP3 OH286974 5.412 4.658 2.099 0.6825 0.1692 -0.0496 7290TIP3 H186975 5.422 4.727 2.165 0.5853 0.2091 -0.0771 7290TIP3 H286976 5.482 4.596 2.120 2.3976 1.4793 -1.5387 7291TIP3 OH286977 12.126 4.631 14.048 0.2056 0.0478 -0.0467 7291TIP3 H186978 12.167 4.697 13.993 1.3173 -1.5115 -1.1844 7291TIP3 H286979 12.086 4.680 14.120 0.1675 2.0057 -1.3392 7292TIP3 OH286980 3.600 11.126 3.546 0.3400 0.3996 0.1954 7292TIP3 H186981 3.595 11.188 3.472 -2.5169 -0.9995 -0.9652 7292TIP3 H286982 3.576 11.041 3.507 0.7420 -0.7764 2.3804 7293TIP3 OH286983 5.940 11.382 5.528 0.1025 -0.3417 -0.0686 7293TIP3 H186984 5.917 11.332 5.607 -1.4504 0.5481 0.0823 7293TIP3 H286985 5.934 11.473 5.555 -1.1183 0.0049 -1.3558 7294TIP3 OH286986 5.367 9.838 2.783 -0.3708 0.0191 0.2539 7294TIP3 H186987 5.337 9.830 2.874 1.9831 -3.0942 0.9096 7294TIP3 H286988 5.443 9.780 2.777 0.7730 1.5813 -3.2490 7295TIP3 OH286989 5.844 4.423 10.664 0.3970 0.4391 1.0559 7295TIP3 H186990 5.845 4.519 10.656 -0.1394 0.3055 -1.8122 7295TIP3 H286991 5.918 4.403 10.720 -0.1187 2.5654 2.6264 7296TIP3 OH286992 3.594 2.126 11.075 -0.3189 0.1649 0.1574 7296TIP3 H186993 3.556 2.050 11.119 1.2287 -0.3380 0.6946 7296TIP3 H286994 3.591 2.196 11.141 -1.2552 0.4382 -0.1594 7297TIP3 OH286995 4.178 6.929 13.969 0.5751 0.3144 0.1472 7297TIP3 H186996 4.191 6.892 14.056 -0.0457 -0.1106 0.0625 7297TIP3 H286997 4.265 6.959 13.943 0.3802 2.5309 1.8345 7298TIP3 OH286998 0.114 7.707 3.088 0.2471 0.4369 -0.6618 7298TIP3 H186999 0.082 7.686 3.000 4.0679 1.0030 -2.4099 7298TIP3 H287000 0.206 7.681 3.086 0.7204 1.3364 2.9321 7299TIP3 OH287001 1.531 7.486 1.412 -0.6737 0.2769 -0.4649 7299TIP3 H187002 1.564 7.427 1.344 -1.0346 -0.9094 0.3688 7299TIP3 H287003 1.458 7.440 1.451 -1.4397 1.6104 -0.2718 7300TIP3 OH287004 9.670 1.325 5.014 0.1956 -0.4064 -0.0070 7300TIP3 H187005 9.575 1.315 5.021 0.1996 -1.7883 -1.3477 7300TIP3 H287006 9.702 1.324 5.104 -0.9217 -1.5933 0.4060 7301TIP3 OH287007 12.016 8.395 9.495 0.0461 0.2294 -0.1197 7301TIP3 H187008 12.094 8.355 9.533 -2.7355 -2.7404 3.1017 7301TIP3 H287009 12.015 8.484 9.531 1.3140 -0.0763 0.7441 7302TIP3 OH287010 11.310 5.986 5.088 0.3087 -0.2677 -0.3354 7302TIP3 H187011 11.336 5.913 5.032 -0.6205 -1.2377 0.4528 7302TIP3 H287012 11.288 5.945 5.172 0.9560 1.0615 0.5228 7303TIP3 OH287013 8.404 7.887 1.715 0.0140 -0.3634 0.0943 7303TIP3 H187014 8.374 7.911 1.803 2.0731 -0.2026 0.8212 7303TIP3 H287015 8.392 7.966 1.663 -2.2687 -0.7882 -0.1189 7304TIP3 OH287016 5.262 3.176 2.645 -0.5386 -0.5871 0.2367 7304TIP3 H187017 5.215 3.108 2.596 -1.3915 0.3028 -0.2169 7304TIP3 H287018 5.343 3.190 2.595 -1.3408 0.2279 -0.8908 7305TIP3 OH287019 8.543 10.623 11.490 0.2854 0.4460 0.0863 7305TIP3 H187020 8.539 10.697 11.429 -0.2358 0.6356 0.3398 7305TIP3 H287021 8.636 10.608 11.505 0.3918 1.3436 0.3776 7306TIP3 OH287022 3.342 0.684 11.083 0.0359 -0.0778 -0.9154 7306TIP3 H187023 3.254 0.718 11.102 -0.0892 -1.2902 0.9967 7306TIP3 H287024 3.344 0.599 11.127 2.2360 0.0024 -0.7725 7307TIP3 OH287025 1.298 0.494 4.810 0.1738 0.1891 0.2129 7307TIP3 H187026 1.393 0.483 4.803 0.7204 2.1958 2.9506 7307TIP3 H287027 1.274 0.448 4.890 -0.9223 0.8831 0.3088 7308TIP3 OH287028 3.396 1.376 13.736 -0.1094 0.2703 0.0932 7308TIP3 H187029 3.307 1.359 13.704 1.0292 0.2276 -3.4360 7308TIP3 H287030 3.397 1.470 13.755 -1.2879 -0.0083 1.7695 7309TIP3 OH287031 6.409 1.940 0.895 0.6651 -1.2210 -0.2473 7309TIP3 H187032 6.468 1.994 0.843 -0.5376 0.6083 0.1856 7309TIP3 H287033 6.356 2.003 0.944 -2.8772 -2.6565 -1.8984 7310TIP3 OH287034 8.359 7.105 9.491 -0.3530 -0.6119 -0.2709 7310TIP3 H187035 8.400 7.077 9.573 -1.8551 0.2756 0.8333 7310TIP3 H287036 8.306 7.181 9.516 0.8804 1.0844 -2.5062 7311TIP3 OH287037 3.156 3.184 9.945 -0.2675 -0.0488 0.0438 7311TIP3 H187038 3.243 3.223 9.955 -0.1651 -0.2203 -0.1647 7311TIP3 H287039 3.173 3.091 9.933 -0.4811 -0.0824 -0.0029 7312TIP3 OH287040 4.708 12.195 5.399 0.1129 0.0810 -0.3449 7312TIP3 H187041 4.648 12.259 5.360 -1.0238 0.0772 1.2735 7312TIP3 H287042 4.681 12.111 5.362 -2.0917 -0.1681 1.5392 7313TIP3 OH287043 12.169 10.793 4.626 -0.2622 -0.2805 0.3769 7313TIP3 H187044 12.169 10.698 4.621 -0.3295 -0.2171 -1.5479 7313TIP3 H287045 12.252 10.819 4.586 -0.7748 0.4978 -0.2060 7314TIP3 OH287046 7.549 8.432 4.112 -0.0165 -0.3818 0.3584 7314TIP3 H187047 7.620 8.494 4.095 -0.3572 0.5656 2.1183 7314TIP3 H287048 7.491 8.442 4.037 0.4868 0.6478 0.0773 7315TIP3 OH287049 2.763 2.351 13.421 0.1605 0.1943 -0.0626 7315TIP3 H187050 2.783 2.410 13.348 0.7246 0.0537 -0.0263 7315TIP3 H287051 2.746 2.408 13.495 -0.2895 0.3349 -0.2684 7316TIP3 OH287052 1.922 2.321 4.133 -0.0857 0.0959 -0.1983 7316TIP3 H187053 1.995 2.279 4.179 -0.8959 0.3560 1.3857 7316TIP3 H287054 1.882 2.249 4.084 -0.0916 -0.5340 0.6920 7317TIP3 OH287055 10.853 11.769 2.957 0.1826 -0.0438 -0.4237 7317TIP3 H187056 10.797 11.771 2.879 -1.9869 1.5154 1.0527 7317TIP3 H287057 10.848 11.858 2.992 0.1943 -0.9362 2.0460 7318TIP3 OH287058 2.261 5.747 13.260 -0.1039 0.5233 -0.1224 7318TIP3 H187059 2.284 5.764 13.352 -0.3753 -1.4595 0.3631 7318TIP3 H287060 2.166 5.734 13.261 0.1143 -1.4476 -0.2905 7319TIP3 OH287061 10.753 3.559 1.538 -0.0667 0.3050 -0.2552 7319TIP3 H187062 10.725 3.651 1.540 -0.0716 0.3066 -0.4455 7319TIP3 H287063 10.675 3.510 1.512 -1.0406 -0.1079 2.9847 7320TIP3 OH287064 5.119 11.505 2.138 -0.1882 0.6790 -0.6118 7320TIP3 H187065 5.030 11.472 2.125 -0.1599 -0.9296 2.2767 7320TIP3 H287066 5.173 11.427 2.144 1.1692 1.5705 -0.7929 7321TIP3 OH287067 4.042 0.189 13.469 0.1785 -0.1176 0.1456 7321TIP3 H187068 4.028 0.144 13.386 0.2792 -0.0837 0.1105 7321TIP3 H287069 4.044 0.119 13.534 1.4044 -0.2627 -0.0313 7322TIP3 OH287070 12.178 0.406 12.815 -0.4180 -0.2408 -0.0732 7322TIP3 H187071 12.222 0.331 12.854 -1.1731 0.0581 1.4162 7322TIP3 H287072 12.138 0.372 12.735 -1.5373 -1.6598 1.0551 7323TIP3 OH287073 4.286 8.930 3.297 -0.4275 -0.2409 0.6140 7323TIP3 H187074 4.312 8.842 3.269 -2.0259 -0.5775 0.1116 7323TIP3 H287075 4.340 8.989 3.245 -1.2757 -0.9059 -1.0890 7324TIP3 OH287076 5.441 7.022 12.893 0.1021 -0.5465 0.1651 7324TIP3 H187077 5.462 6.957 12.961 1.3752 2.2949 2.7072 7324TIP3 H287078 5.526 7.048 12.858 -0.2786 0.6466 0.0958 7325TIP3 OH287079 3.281 1.517 13.966 0.0018 -0.2414 -0.2130 7325TIP3 H187080 3.268 1.603 13.927 -0.0437 -0.5317 -0.8507 7325TIP3 H287081 3.199 1.470 13.950 -0.9219 0.3743 2.2514 7326TIP3 OH287082 0.616 3.285 12.345 -0.5519 -0.1733 -0.2495 7326TIP3 H187083 0.538 3.335 12.322 -1.1352 -1.2834 -0.7933 7326TIP3 H287084 0.638 3.313 12.434 -2.2809 -0.6865 0.3791 7327TIP3 OH287085 5.620 8.247 11.293 -0.7074 -0.1406 0.1598 7327TIP3 H187086 5.556 8.224 11.360 -1.6463 0.6233 -0.4575 7327TIP3 H287087 5.690 8.292 11.342 -0.2662 -1.5961 0.9366 7328TIP3 OH287088 11.660 2.696 4.973 0.0536 0.1092 -0.5332 7328TIP3 H187089 11.748 2.667 4.997 -0.1168 -0.3465 -0.4321 7328TIP3 H287090 11.605 2.619 4.989 -0.3602 0.3882 -0.6020 7329TIP3 OH287091 11.223 12.060 13.872 0.0049 -0.4231 0.2759 7329TIP3 H187092 11.159 12.061 13.801 0.2447 -0.3706 0.0595 7329TIP3 H287093 11.260 12.148 13.873 0.6553 -0.6845 -0.1327 7330TIP3 OH287094 4.327 10.709 2.974 -0.2920 0.0506 -0.4621 7330TIP3 H187095 4.285 10.721 2.889 1.7923 -1.7469 -1.8262 7330TIP3 H287096 4.404 10.766 2.970 0.0022 -0.3092 0.1046 7331TIP3 OH287097 11.776 0.905 2.801 0.3133 0.0521 -0.5119 7331TIP3 H187098 11.713 0.933 2.869 1.4722 -0.4917 0.8333 7331TIP3 H287099 11.743 0.945 2.720 -2.9321 -1.8711 -0.3050 7332TIP3 OH287100 0.741 2.196 1.478 0.5158 0.5056 -0.4373 7332TIP3 H187101 0.686 2.127 1.440 -0.0630 1.6824 -1.8379 7332TIP3 H287102 0.805 2.149 1.531 -2.4188 -0.9196 2.2020 7333TIP3 OH287103 4.584 10.507 12.728 -0.5595 -0.0817 0.1554 7333TIP3 H187104 4.499 10.499 12.772 -2.6682 -0.4551 -3.5855 7333TIP3 H287105 4.596 10.601 12.714 0.6584 0.1410 2.2574 7334TIP3 OH287106 10.447 1.237 4.868 0.5629 -0.7369 0.0435 7334TIP3 H187107 10.352 1.227 4.868 0.2634 1.5690 -0.6433 7334TIP3 H287108 10.465 1.293 4.944 1.0559 0.9311 -1.2566 7335TIP3 OH287109 11.451 11.152 13.620 -0.0472 -0.1475 0.5200 7335TIP3 H187110 11.441 11.178 13.712 -1.3174 2.1144 -0.1764 7335TIP3 H287111 11.363 11.164 13.583 0.6866 0.0182 -1.2311 7336TIP3 OH287112 6.332 9.929 11.629 0.7082 -0.8264 -0.0056 7336TIP3 H187113 6.317 9.873 11.553 0.5689 0.3639 -0.8868 7336TIP3 H287114 6.423 9.913 11.653 1.9963 1.5263 -2.8117 7337TIP3 OH287115 4.496 1.823 11.563 0.6894 -0.0850 -0.1316 7337TIP3 H187116 4.401 1.831 11.574 0.3658 -1.3288 -1.7527 7337TIP3 H287117 4.509 1.809 11.469 2.4108 -0.8763 0.1815 7338TIP3 OH287118 0.313 1.608 3.330 0.4521 0.3376 0.2619 7338TIP3 H187119 0.315 1.613 3.234 -0.5747 0.5991 0.2452 7338TIP3 H287120 0.224 1.635 3.354 0.1981 -1.1659 1.1976 7339TIP3 OH287121 1.458 8.733 0.270 -0.3011 -0.7974 -0.4252 7339TIP3 H187122 1.428 8.666 0.332 -3.2262 -0.1115 -0.9378 7339TIP3 H287123 1.537 8.769 0.310 -2.2402 -0.0844 3.1832 7340TIP3 OH287124 5.774 2.245 5.853 -0.7573 -0.0391 0.3026 7340TIP3 H187125 5.753 2.216 5.764 -0.9057 0.7704 0.0686 7340TIP3 H287126 5.704 2.210 5.908 -0.1935 -1.2999 0.2472 7341TIP3 OH287127 5.533 5.410 13.132 0.3945 0.7629 0.0859 7341TIP3 H187128 5.543 5.344 13.201 -2.2752 -0.0823 -0.2152 7341TIP3 H287129 5.621 5.446 13.121 2.0655 -2.8154 0.1613 7342TIP3 OH287130 1.611 11.958 4.957 -0.3800 0.2399 0.1794 7342TIP3 H187131 1.594 11.970 5.050 -2.0770 0.7413 -0.1553 7342TIP3 H287132 1.626 12.047 4.924 0.7032 0.0183 0.0418 7343TIP3 OH287133 0.447 10.856 2.776 -0.1149 0.1492 0.1130 7343TIP3 H187134 0.386 10.782 2.772 1.2347 -0.9461 -2.8219 7343TIP3 H287135 0.534 10.815 2.774 0.7876 1.7490 2.2017 7344TIP3 OH287136 0.032 5.956 12.356 -0.2163 0.0452 -0.6666 7344TIP3 H187137 0.054 5.936 12.265 2.4473 -3.1392 0.4554 7344TIP3 H287138 0.098 6.021 12.382 -0.3791 0.2468 -0.7552 7345TIP3 OH287139 8.335 3.502 0.440 0.4855 0.0575 0.3277 7345TIP3 H187140 8.310 3.483 0.350 -0.4214 -0.7764 0.7424 7345TIP3 H287141 8.358 3.595 0.439 0.7128 0.0045 -0.8018 7346TIP3 OH287142 2.956 11.247 0.329 -0.0215 -0.1110 0.4169 7346TIP3 H187143 2.958 11.327 0.381 -1.5838 0.1046 0.2048 7346TIP3 H287144 2.863 11.235 0.307 -0.1087 -2.8438 1.7966 7347TIP3 OH287145 1.966 2.744 4.379 0.2294 -0.0535 -0.2140 7347TIP3 H187146 2.040 2.685 4.361 1.6454 1.6744 -0.3752 7347TIP3 H287147 1.889 2.696 4.350 1.4061 -1.4926 -1.1016 7348TIP3 OH287148 11.068 6.968 5.659 0.6581 0.7578 0.7232 7348TIP3 H187149 11.128 6.993 5.729 1.7663 -0.2730 0.1963 7348TIP3 H287150 11.125 6.945 5.586 -0.4950 3.1007 -1.0233 7349TIP3 OH287151 6.946 0.061 2.492 -0.1001 0.0685 -0.2520 7349TIP3 H187152 6.907 0.127 2.550 0.3270 -0.1299 0.2669 7349TIP3 H287153 7.015 0.108 2.446 0.3968 -0.0807 0.3300 7350TIP3 OH287154 1.602 1.909 2.990 0.1926 0.0450 -0.2458 7350TIP3 H187155 1.511 1.937 3.003 -0.6603 -2.2081 -0.8402 7350TIP3 H287156 1.611 1.832 3.047 0.5804 -1.8445 -2.7025 7351TIP3 OH287157 8.948 9.353 0.167 0.1357 0.0777 -0.2600 7351TIP3 H187158 8.911 9.380 0.083 -0.4167 -1.7001 -0.6166 7351TIP3 H287159 8.872 9.338 0.224 0.5116 1.9687 0.8385 7352TIP3 OH287160 1.476 4.363 12.064 0.6753 0.4947 0.2944 7352TIP3 H187161 1.411 4.416 12.018 -0.4296 0.0291 1.2806 7352TIP3 H287162 1.487 4.406 12.148 0.1266 -0.5479 0.9160 7353TIP3 OH287163 0.088 9.075 1.603 0.3328 -0.7896 -0.2678 7353TIP3 H187164 0.048 9.147 1.553 -1.1095 0.2515 2.1498 7353TIP3 H287165 0.175 9.108 1.627 -0.1356 0.0109 0.4181 7354TIP3 OH287166 2.804 3.985 9.212 0.4591 -0.3177 0.1210 7354TIP3 H187167 2.843 3.911 9.259 -0.0875 -0.8264 -0.2080 7354TIP3 H287168 2.712 3.985 9.239 0.4510 0.2243 0.0969 7355TIP3 OH287169 1.739 2.387 4.988 -0.5326 -0.0620 0.2415 7355TIP3 H187170 1.826 2.360 5.019 -0.8783 0.5297 1.8285 7355TIP3 H287171 1.739 2.365 4.895 -0.1214 -3.7387 0.9799 7356TIP3 OH287172 10.645 7.199 12.102 0.3074 -0.6446 0.2188 7356TIP3 H187173 10.700 7.175 12.176 1.3674 -1.2659 -0.7401 7356TIP3 H287174 10.565 7.233 12.141 2.0123 2.0318 1.7323 7357TIP3 OH287175 10.081 4.371 10.030 0.8906 -1.0461 -0.1044 7357TIP3 H187176 10.097 4.281 10.057 -1.6476 -1.7323 -0.6335 7357TIP3 H287177 10.052 4.415 10.110 0.0731 -1.2777 -0.2637 7358TIP3 OH287178 9.790 9.345 9.095 -0.0447 0.1238 0.0817 7358TIP3 H187179 9.775 9.253 9.119 -0.9799 0.0546 -0.7104 7358TIP3 H287180 9.871 9.343 9.044 1.0508 0.0411 1.7491 7359TIP3 OH287181 11.096 9.582 9.240 0.0710 0.0380 0.1538 7359TIP3 H187182 11.057 9.637 9.172 1.5159 3.0496 1.5891 7359TIP3 H287183 11.184 9.563 9.208 0.2372 0.2023 0.5063 7360TIP3 OH287184 8.948 0.934 12.712 -0.2082 -0.3378 0.3946 7360TIP3 H187185 9.012 0.899 12.773 2.3552 1.8596 -0.8321 7360TIP3 H287186 8.980 0.908 12.625 -1.6481 -0.1626 -0.2264 7361TIP3 OH287187 6.901 0.833 11.155 -0.3097 0.0925 0.1152 7361TIP3 H187188 6.826 0.779 11.127 0.1474 -1.1123 1.1255 7361TIP3 H287189 6.861 0.906 11.202 -0.8932 0.0953 -0.3612 7362TIP3 OH287190 0.084 0.716 11.594 0.0995 0.7954 -0.0266 7362TIP3 H187191 0.134 0.732 11.515 1.5712 -0.0638 0.6924 7362TIP3 H287192 0.139 0.750 11.665 -0.3978 0.0087 0.7680 7363TIP3 OH287193 7.009 5.256 5.415 0.5233 0.3365 0.1568 7363TIP3 H187194 6.914 5.247 5.405 0.3008 -2.1650 3.0615 7363TIP3 H287195 7.045 5.199 5.347 -0.0002 1.1839 -0.8683 7364TIP3 OH287196 7.399 5.637 12.968 -0.7738 1.1652 0.4182 7364TIP3 H187197 7.348 5.711 12.934 -0.3252 0.8024 -1.1380 7364TIP3 H287198 7.488 5.671 12.975 -0.3853 0.5760 -1.1524 7365TIP3 OH287199 4.690 9.847 4.393 -0.0527 -0.5879 -0.2734 7365TIP3 H187200 4.642 9.930 4.404 2.0698 0.4479 2.1049 7365TIP3 H287201 4.752 9.865 4.322 0.5023 -0.0576 0.3346 7366TIP3 OH287202 12.087 10.761 3.032 0.1004 -0.4061 -0.5608 7366TIP3 H187203 12.055 10.744 3.121 0.4838 0.4642 -0.2440 7366TIP3 H287204 12.135 10.843 3.040 -0.5092 0.0760 -1.7336 7367TIP3 OH287205 9.741 5.438 11.359 0.0655 -0.3559 -0.0621 7367TIP3 H187206 9.703 5.507 11.304 0.7259 -0.0707 -0.1721 7367TIP3 H287207 9.824 5.474 11.388 -0.2098 -0.5624 1.0248 7368TIP3 OH287208 11.013 10.849 12.140 -0.6799 -0.6120 0.1673 7368TIP3 H187209 11.083 10.788 12.162 0.0142 0.3363 0.6525 7368TIP3 H287210 11.002 10.839 12.046 0.3828 -0.4909 0.0159 7369TIP3 OH287211 2.541 9.061 13.243 -0.0832 -0.2343 0.0704 7369TIP3 H187212 2.525 9.155 13.237 0.1873 -0.0374 1.8633 7369TIP3 H287213 2.486 9.022 13.175 0.5802 1.2796 -1.3923 7370TIP3 OH287214 1.967 5.193 10.266 0.1231 0.1529 0.1446 7370TIP3 H187215 1.958 5.249 10.343 1.4901 -0.3717 0.7340 7370TIP3 H287216 2.005 5.112 10.300 0.1411 -0.3321 -0.9885 7371TIP3 OH287217 2.625 9.752 0.965 0.7158 0.3783 0.3123 7371TIP3 H187218 2.549 9.753 1.023 1.8398 0.1581 1.8576 7371TIP3 H287219 2.589 9.738 0.878 -1.0761 1.1498 0.8863 7372TIP3 OH287220 7.661 8.466 13.597 -0.3312 -0.4791 -0.3796 7372TIP3 H187221 7.617 8.468 13.512 -2.8570 -2.4485 0.7454 7372TIP3 H287222 7.617 8.534 13.648 1.1764 0.6969 -0.5740 7373TIP3 OH287223 6.629 10.982 4.476 0.2033 0.3482 0.3303 7373TIP3 H187224 6.676 11.062 4.450 0.0395 0.5952 0.7943 7373TIP3 H287225 6.548 10.985 4.426 0.7936 -0.2243 -0.6987 7374TIP3 OH287226 6.824 2.056 2.001 0.5616 -0.3526 -0.3826 7374TIP3 H187227 6.916 2.039 1.979 0.0485 -1.8759 -1.5260 7374TIP3 H287228 6.796 2.121 1.937 0.5340 -0.7438 -0.7689 7375TIP3 OH287229 6.224 11.283 13.070 0.1518 -0.0750 -0.6463 7375TIP3 H187230 6.211 11.338 13.148 0.9493 0.2165 -0.7102 7375TIP3 H287231 6.252 11.198 13.105 -0.4903 -0.2665 -0.5770 7376TIP3 OH287232 8.473 5.532 11.061 0.1408 0.1308 0.2504 7376TIP3 H187233 8.405 5.574 11.009 -0.4010 0.0734 0.8907 7376TIP3 H287234 8.502 5.599 11.123 1.1041 0.3413 -0.4129 7377TIP3 OH287235 10.525 0.001 9.613 -0.1796 -0.5938 -0.2537 7377TIP3 H187236 10.585 0.054 9.664 -1.8994 1.4057 -0.1605 7377TIP3 H287237 10.578 12.189 9.580 2.0884 0.7087 0.3461 7378TIP3 OH287238 2.510 4.242 10.116 -0.0945 0.1497 -0.2618 7378TIP3 H187239 2.534 4.265 10.206 0.5362 -0.1620 -0.3442 7378TIP3 H287240 2.478 4.324 10.078 -0.4891 0.2539 0.2817 7379TIP3 OH287241 8.380 1.958 14.103 -0.3781 -0.1595 0.1741 7379TIP3 H187242 8.370 1.871 14.065 -0.3432 0.0919 -0.4058 7379TIP3 H287243 8.404 2.015 14.030 -0.1318 0.2904 0.5945 7380TIP3 OH287244 11.785 1.499 4.793 -0.4176 -0.1265 -0.2259 7380TIP3 H187245 11.866 1.457 4.823 -0.8133 -1.6852 -1.1950 7380TIP3 H287246 11.798 1.592 4.810 1.1050 -0.4707 0.6934 7381TIP3 OH287247 2.313 4.440 0.736 -0.2143 -0.4615 0.3711 7381TIP3 H187248 2.304 4.531 0.709 1.3426 -0.5762 -0.7042 7381TIP3 H287249 2.271 4.390 0.666 0.6142 -0.6265 -0.0168 7382TIP3 OH287250 3.688 1.221 5.735 -0.4639 0.3039 -0.0220 7382TIP3 H187251 3.641 1.149 5.775 0.9213 -0.7667 -0.2426 7382TIP3 H287252 3.769 1.182 5.702 -0.1978 1.7320 -1.1840 7383TIP3 OH287253 10.060 4.486 3.921 0.4691 -0.2584 -0.2076 7383TIP3 H187254 10.102 4.543 3.986 0.8773 -0.2749 -0.4559 7383TIP3 H287255 10.100 4.511 3.838 -0.6785 0.3737 -0.5939 7384TIP3 OH287256 12.127 0.776 2.009 -0.1250 -0.9447 0.5776 7384TIP3 H187257 12.200 0.806 1.955 0.1599 -1.0794 0.8876 7384TIP3 H287258 12.132 0.680 2.005 -2.1262 -1.0513 -1.9244 7385TIP3 OH287259 6.230 11.576 1.190 0.1372 -0.2661 0.4308 7385TIP3 H187260 6.181 11.495 1.176 -1.2200 0.7949 -1.3945 7385TIP3 H287261 6.253 11.606 1.103 1.6567 0.7243 1.1371 7386TIP3 OH287262 3.703 2.948 4.983 -0.0923 0.0058 0.1946 7386TIP3 H187263 3.644 2.976 5.053 -1.1995 -0.3769 -0.5644 7386TIP3 H287264 3.783 2.998 4.999 -0.9001 1.1866 0.7444 7387TIP3 OH287265 0.556 4.741 10.540 -0.0588 -0.1534 -0.3437 7387TIP3 H187266 0.538 4.653 10.574 0.6755 -0.2658 -0.2385 7387TIP3 H287267 0.631 4.730 10.483 -0.2736 0.3244 -0.7245 7388TIP3 OH287268 7.588 12.130 13.345 -0.6022 -0.0747 0.1272 7388TIP3 H187269 7.496 12.135 13.372 -0.8341 0.4102 -0.6884 7388TIP3 H287270 7.619 12.220 13.351 -0.2285 -0.2102 0.2292 7389TIP3 OH287271 10.528 11.130 1.514 -0.6702 0.1561 0.0803 7389TIP3 H187272 10.544 11.057 1.454 -1.4144 -1.0272 1.2879 7389TIP3 H287273 10.516 11.206 1.456 1.4117 -0.3732 -1.1617 7390TIP3 OH287274 8.769 11.728 11.017 -0.0809 -0.8713 -0.5067 7390TIP3 H187275 8.695 11.787 11.005 -0.3823 -1.2281 -0.3866 7390TIP3 H287276 8.731 11.646 11.047 0.1282 -1.7485 -2.4838 7391TIP3 OH287277 6.770 6.137 1.043 0.2175 -0.2468 0.2649 7391TIP3 H187278 6.799 6.148 1.134 0.1683 -1.9414 0.5133 7391TIP3 H287279 6.682 6.174 1.042 -0.2919 -1.3497 1.2637 7392TIP3 OH287280 2.966 7.080 12.820 0.2240 -0.2913 -0.0172 7392TIP3 H187281 2.898 7.014 12.803 0.6148 -0.4379 -1.0534 7392TIP3 H287282 2.984 7.118 12.735 -0.7358 1.9284 0.7082 7393TIP3 OH287283 11.629 9.227 10.962 0.8465 0.2716 -0.4442 7393TIP3 H187284 11.640 9.143 11.006 -2.0747 0.1907 0.3307 7393TIP3 H287285 11.555 9.214 10.903 -2.3595 3.1222 2.4583 7394TIP3 OH287286 7.165 11.474 4.250 0.2529 -0.5689 -0.2040 7394TIP3 H187287 7.243 11.420 4.237 0.7996 0.1422 0.0516 7394TIP3 H287288 7.181 11.553 4.198 -1.4086 -1.4559 -2.2001 7395TIP3 OH287289 4.862 1.552 12.095 -0.3181 -0.7032 -0.0183 7395TIP3 H187290 4.948 1.511 12.095 0.2190 0.3900 0.6242 7395TIP3 H287291 4.820 1.521 12.175 -0.1384 -0.4441 0.1738 7396TIP3 OH287292 11.210 3.086 9.793 0.3029 -0.3294 -0.0734 7396TIP3 H187293 11.127 3.047 9.766 0.6339 -0.9479 -0.2035 7396TIP3 H287294 11.191 3.180 9.800 -0.7666 -0.6056 1.2164 7397TIP3 OH287295 8.617 12.145 0.981 -0.5530 -0.1944 0.1514 7397TIP3 H187296 8.587 12.201 0.910 -1.7942 -0.5123 0.3828 7397TIP3 H287297 8.670 12.077 0.938 -2.0372 -0.9124 -0.6290 7398TIP3 OH287298 2.518 4.051 12.122 -0.0083 -1.0060 0.0459 7398TIP3 H187299 2.610 4.026 12.112 -0.4027 -1.8615 -1.7994 7398TIP3 H287300 2.513 4.085 12.212 2.6764 1.7542 -0.6614 7399TIP3 OH287301 10.005 10.073 12.243 0.4762 0.2155 -0.0632 7399TIP3 H187302 10.016 9.979 12.257 1.1742 0.2814 -0.1347 7399TIP3 H287303 9.964 10.080 12.157 -1.0975 -0.0802 0.6310 7400TIP3 OH287304 6.055 3.701 11.735 -0.0308 -0.2628 0.7262 7400TIP3 H187305 6.027 3.636 11.800 0.3047 -2.8137 -1.4876 7400TIP3 H287306 6.058 3.652 11.653 -0.2672 2.7490 -1.2227 7401TIP3 OH287307 11.311 7.340 12.351 0.7634 0.0300 -0.2225 7401TIP3 H187308 11.375 7.408 12.371 1.1070 0.6623 -3.0241 7401TIP3 H287309 11.363 7.268 12.315 0.3914 -1.7853 2.5460 7402TIP3 OH287310 8.518 0.968 10.354 -0.0502 -0.1736 0.1473 7402TIP3 H187311 8.439 0.920 10.380 -0.5719 0.2917 -0.5450 7402TIP3 H287312 8.531 0.944 10.262 -0.3539 1.0435 -0.2304 7403TIP3 OH287313 0.585 4.958 13.941 0.3874 -0.0507 -0.0207 7403TIP3 H187314 0.648 4.914 13.998 -1.2771 -0.0630 1.9677 7403TIP3 H287315 0.522 4.889 13.918 -1.0560 0.7476 1.3451 7404TIP3 OH287316 1.208 8.297 1.218 -0.6801 -0.1443 -0.4051 7404TIP3 H187317 1.250 8.297 1.132 -0.2387 -0.2630 -0.1945 7404TIP3 H287318 1.145 8.368 1.214 -0.3579 0.1288 -0.6825 7405TIP3 OH287319 9.078 0.777 11.208 -0.0940 -0.6365 0.1718 7405TIP3 H187320 9.080 0.873 11.210 0.0013 -0.6142 -0.6399 7405TIP3 H287321 9.017 0.756 11.138 0.0046 -1.1724 0.2482 7406TIP3 OH287322 0.972 8.783 1.262 -0.2549 0.3825 -0.1816 7406TIP3 H187323 1.066 8.793 1.252 -0.2699 0.9621 0.2097 7406TIP3 H287324 0.945 8.728 1.188 0.4936 -0.4460 0.1448 7407TIP3 OH287325 7.046 0.706 11.639 0.0173 -0.2937 0.2310 7407TIP3 H187326 6.972 0.658 11.601 0.5536 -1.3986 0.5344 7407TIP3 H287327 7.093 0.741 11.563 0.5249 -1.6456 -0.1095 7408TIP3 OH287328 10.367 9.173 11.300 -0.5549 -0.1120 0.0926 7408TIP3 H187329 10.302 9.104 11.285 -0.7438 -0.1962 1.2281 7408TIP3 H287330 10.339 9.216 11.381 0.3604 0.3737 0.1680 7409TIP3 OH287331 0.752 3.901 10.230 0.1888 -0.2440 0.2330 7409TIP3 H187332 0.786 3.939 10.149 -1.5481 0.2947 -0.2887 7409TIP3 H287333 0.826 3.852 10.267 1.1228 -0.1856 -1.4761 7410TIP3 OH287334 11.997 4.304 3.969 0.6073 -0.4566 -0.5082 7410TIP3 H187335 11.939 4.310 3.893 -1.4676 -1.7703 0.8966 7410TIP3 H287336 12.016 4.210 3.977 1.1192 -0.2880 0.3755 7411TIP3 OH287337 4.513 6.511 12.888 -0.4150 -0.4166 -0.0639 7411TIP3 H187338 4.528 6.499 12.795 -0.5891 -0.9882 -0.0207 7411TIP3 H287339 4.548 6.432 12.929 1.8266 0.8160 0.5982 7412TIP3 OH287340 12.099 11.096 0.089 0.1070 0.3439 0.2989 7412TIP3 H187341 12.168 11.037 0.059 -1.0877 0.0910 -2.2589 7412TIP3 H287342 12.041 11.042 0.142 0.1797 -0.2792 -0.2427 7413TIP3 OH287343 3.145 5.713 0.377 0.1448 0.0681 0.1440 7413TIP3 H187344 3.211 5.669 0.323 3.0170 1.4877 2.1928 7413TIP3 H287345 3.152 5.669 0.462 -0.5986 1.1467 0.7754 7414TIP3 OH287346 4.652 7.335 13.745 -0.2394 -0.1646 -0.4621 7414TIP3 H187347 4.686 7.397 13.809 1.4269 -0.5583 -0.8993 7414TIP3 H287348 4.583 7.383 13.699 -1.7441 -0.0133 1.8360 7415TIP3 OH287349 6.717 10.709 5.439 0.2880 0.1911 -0.6355 7415TIP3 H187350 6.678 10.789 5.405 0.4069 0.3211 -0.4682 7415TIP3 H287351 6.666 10.689 5.517 1.9375 1.6140 0.8945 7416TIP3 OH287352 2.841 5.773 0.180 0.1447 -0.1365 -0.5252 7416TIP3 H187353 2.878 5.757 0.093 -0.8570 -1.2626 -0.7645 7416TIP3 H287354 2.871 5.699 0.233 -0.1390 -0.0146 -0.1920 7417TIP3 OH287355 9.212 1.810 2.734 0.2255 -0.1046 0.2944 7417TIP3 H187356 9.222 1.845 2.823 1.3129 -1.0907 0.5977 7417TIP3 H287357 9.219 1.715 2.746 -0.6063 -0.3123 -0.7404 7418TIP3 OH287358 9.829 3.746 0.983 0.6301 -0.2083 0.6189 7418TIP3 H187359 9.859 3.720 0.896 0.4748 0.5205 0.3332 7418TIP3 H287360 9.737 3.771 0.970 0.9639 1.1586 0.7057 7419TIP3 OH287361 6.053 7.273 14.111 0.1396 -0.6051 0.0517 7419TIP3 H187362 6.128 7.317 14.150 -0.5760 -0.2707 1.0670 7419TIP3 H287363 6.014 7.223 14.182 -1.2012 0.0286 -0.2199 7420TIP3 OH287364 5.446 0.756 0.630 0.1892 -0.2011 0.9534 7420TIP3 H187365 5.435 0.687 0.696 -0.1029 -0.1820 0.9237 7420TIP3 H287366 5.527 0.732 0.585 -0.4874 -1.1610 0.1973 7421TIP3 OH287367 7.357 6.679 11.343 0.2697 0.0017 -0.5227 7421TIP3 H187368 7.400 6.759 11.374 -1.0480 0.2164 0.8730 7421TIP3 H287369 7.265 6.692 11.365 0.2770 -2.6992 1.4571 7422TIP3 OH287370 0.700 4.103 12.062 -0.2884 0.0237 -0.1222 7422TIP3 H187371 0.642 4.030 12.038 0.1978 0.6344 -3.6324 7422TIP3 H287372 0.788 4.066 12.057 -0.1043 -0.5711 3.9889 7423TIP3 OH287373 8.881 7.608 1.804 -0.4464 0.1798 0.5536 7423TIP3 H187374 8.838 7.680 1.851 -0.5589 -0.1769 1.0047 7423TIP3 H287375 8.934 7.564 1.871 0.0080 0.1411 0.1700 7424TIP3 OH287376 10.180 7.201 10.286 0.0634 0.6145 -0.3380 7424TIP3 H187377 10.261 7.249 10.301 -1.3291 3.0991 -0.1094 7424TIP3 H287378 10.167 7.150 10.366 0.9119 0.9791 0.0460 7425TIP3 OH287379 1.395 3.674 13.545 -0.5553 -0.2253 0.0771 7425TIP3 H187380 1.379 3.762 13.578 2.4725 -0.0535 1.5069 7425TIP3 H287381 1.467 3.684 13.483 -0.6342 -1.6119 -0.2815 7426TIP3 OH287382 2.137 10.374 4.309 0.1246 -0.8531 0.2506 7426TIP3 H187383 2.095 10.345 4.228 -1.5821 -0.4701 0.9508 7426TIP3 H287384 2.216 10.320 4.316 1.0223 -0.0394 -2.2953 7427TIP3 OH287385 10.961 7.588 9.662 0.1330 0.6182 0.2207 7427TIP3 H187386 11.004 7.520 9.610 1.7913 0.7166 1.3975 7427TIP3 H287387 10.962 7.554 9.751 -1.5880 0.9872 0.4273 7428TIP3 OH287388 9.802 9.263 11.143 -0.0344 -0.6127 0.5199 7428TIP3 H187389 9.728 9.298 11.192 -0.0884 -1.3861 1.0132 7428TIP3 H287390 9.767 9.182 11.103 -0.2521 0.4116 -1.5098 7429TIP3 OH287391 12.102 0.678 10.427 -0.2702 0.1385 -0.0367 7429TIP3 H187392 12.062 0.607 10.477 -0.0441 -0.1975 -0.3337 7429TIP3 H287393 12.033 0.707 10.367 -0.8409 1.1396 1.0565 7430TIP3 OH287394 3.772 6.933 5.787 -0.2935 0.3099 0.4180 7430TIP3 H187395 3.813 6.870 5.847 0.6679 0.7152 0.2124 7430TIP3 H287396 3.681 6.938 5.815 0.3501 1.2989 2.5524 7431TIP3 OH287397 11.132 6.703 5.408 0.0916 -0.0575 0.1552 7431TIP3 H187398 11.210 6.676 5.458 1.1344 -1.4991 -2.0953 7431TIP3 H287399 11.164 6.768 5.346 -0.8970 0.6943 0.4148 7432TIP3 OH287400 4.246 7.266 2.092 0.4105 -0.0191 0.3610 7432TIP3 H187401 4.340 7.255 2.102 0.3685 -0.1658 0.6031 7432TIP3 H287402 4.208 7.211 2.161 0.1458 -0.0859 0.1601 7433TIP3 OH287403 7.881 5.826 9.689 0.4988 -0.2892 -0.6398 7433TIP3 H187404 7.889 5.807 9.783 0.7478 0.6241 -0.4676 7433TIP3 H287405 7.965 5.864 9.665 -0.3439 1.6424 -0.7056 7434TIP3 OH287406 9.966 5.530 11.516 0.2152 -0.2092 0.1247 7434TIP3 H187407 9.953 5.446 11.559 0.2410 -0.5461 -0.5036 7434TIP3 H287408 10.019 5.509 11.439 -1.9227 -0.0829 -1.4915 7435TIP3 OH287409 0.124 8.421 10.122 0.2215 -0.0092 0.6057 7435TIP3 H187410 0.216 8.415 10.097 0.1481 -0.0036 0.3287 7435TIP3 H287411 0.123 8.481 10.196 0.1715 1.7760 -0.7909 7436TIP3 OH287412 5.380 7.917 11.327 0.0261 0.1859 -0.3979 7436TIP3 H187413 5.331 7.880 11.254 1.7105 -0.5879 -1.1938 7436TIP3 H287414 5.424 7.841 11.367 -0.6204 0.6271 1.2694 7437TIP3 OH287415 10.366 8.992 3.669 0.3931 -0.3592 -0.5657 7437TIP3 H187416 10.453 9.008 3.632 1.0061 -0.4361 0.7939 7437TIP3 H287417 10.374 9.018 3.761 -0.6102 -1.7148 -0.0615 7438TIP3 OH287418 3.339 1.034 0.218 0.0440 0.2256 0.0899 7438TIP3 H187419 3.383 0.950 0.224 -0.2330 0.0199 -0.5848 7438TIP3 H287420 3.309 1.053 0.307 -2.5894 -1.8797 -0.2243 7439TIP3 OH287421 6.843 9.583 13.417 0.5479 0.1836 0.2505 7439TIP3 H187422 6.831 9.592 13.322 -0.1079 -0.8108 0.2320 7439TIP3 H287423 6.882 9.497 13.428 -0.6782 -0.3017 0.9771 7440TIP3 OH287424 4.525 8.301 13.360 1.1406 0.1960 -0.1336 7440TIP3 H187425 4.476 8.240 13.304 -0.8254 -0.3737 2.0142 7440TIP3 H287426 4.499 8.388 13.330 0.6995 -0.0847 -0.5797 7441TIP3 OH287427 10.042 8.272 0.217 0.1257 -0.1058 0.1005 7441TIP3 H187428 9.978 8.203 0.199 1.6775 -1.4369 -0.5714 7441TIP3 H287429 10.093 8.239 0.290 0.3329 0.7395 0.3485 7442TIP3 OH287430 1.304 8.550 4.615 -0.5769 -0.1157 0.3289 7442TIP3 H187431 1.227 8.555 4.672 -0.1563 0.8954 0.8303 7442TIP3 H287432 1.269 8.518 4.531 -1.6706 0.9576 0.3449 7443TIP3 OH287433 1.672 7.354 0.809 -0.5526 -0.1489 0.5203 7443TIP3 H187434 1.602 7.389 0.864 -2.8515 -2.4460 -0.7264 7443TIP3 H287435 1.641 7.367 0.719 -0.3488 -2.8503 -0.0290 7444TIP3 OH287436 5.901 1.667 2.606 -0.0545 -0.0830 -0.1862 7444TIP3 H187437 5.829 1.722 2.572 -0.7557 -1.1257 -0.4298 7444TIP3 H287438 5.878 1.651 2.697 0.4026 0.4231 0.0216 7445TIP3 OH287439 8.155 4.392 13.753 0.6100 0.0314 -0.2931 7445TIP3 H187440 8.092 4.375 13.823 1.4533 -1.7498 0.1036 7445TIP3 H287441 8.104 4.436 13.685 -0.9245 -0.7679 0.2855 7446TIP3 OH287442 7.822 10.598 5.647 0.6956 0.1870 -0.3375 7446TIP3 H187443 7.870 10.656 5.587 2.5421 -2.1043 -1.1931 7446TIP3 H287444 7.843 10.510 5.617 -2.5590 -0.9981 0.4949 7447TIP3 OH287445 12.009 12.176 3.589 0.7296 0.1488 -0.1146 7447TIP3 H187446 12.086 12.175 3.531 -0.0080 0.2312 -1.1235 7447TIP3 H287447 11.942 12.127 3.541 0.2631 -0.2458 0.9197 7448TIP3 OH287448 7.145 10.531 3.106 -0.2105 0.6413 0.1338 7448TIP3 H187449 7.156 10.522 3.200 -0.4723 2.7255 0.4225 7448TIP3 H287450 7.231 10.508 3.069 -0.2448 -0.6492 0.8140 7449TIP3 OH287451 5.275 5.390 9.788 0.1253 -0.4517 -0.2596 7449TIP3 H187452 5.330 5.459 9.826 1.0996 -1.5043 0.3280 7449TIP3 H287453 5.220 5.360 9.860 -0.8808 0.2456 -0.7195 7450TIP3 OH287454 6.653 9.452 11.460 -0.4082 -0.5943 -0.0446 7450TIP3 H187455 6.570 9.427 11.418 -1.1166 0.2614 0.8133 7450TIP3 H287456 6.627 9.484 11.547 0.8093 -0.1794 0.1773 7451TIP3 OH287457 6.994 8.794 2.813 0.3770 0.6166 -0.2709 7451TIP3 H187458 6.993 8.822 2.905 -0.7149 0.0883 -0.1137 7451TIP3 H287459 6.966 8.703 2.815 -1.4225 1.1140 -1.2820 7452TIP3 OH287460 2.593 0.031 12.697 -0.2916 0.4091 -0.1106 7452TIP3 H187461 2.537 0.099 12.735 0.3758 0.9875 -0.1522 7452TIP3 H287462 2.580 0.039 12.603 -1.4812 -0.6276 -0.0629 7453TIP3 OH287463 8.826 11.439 0.070 -0.0907 -0.9858 0.1290 7453TIP3 H187464 8.898 11.400 0.021 -1.2225 -1.3448 -1.3134 7453TIP3 H287465 8.833 11.401 0.158 1.9870 -0.3096 0.3050 7454TIP3 OH287466 7.525 1.329 9.855 -0.3335 0.1446 -0.0219 7454TIP3 H187467 7.439 1.369 9.846 -0.5176 -0.3841 -0.6668 7454TIP3 H287468 7.537 1.319 9.950 -1.2678 -0.4017 0.0446 7455TIP3 OH287469 7.528 6.294 11.540 0.4234 0.0480 0.1053 7455TIP3 H187470 7.602 6.318 11.596 -2.0387 0.5881 3.4984 7455TIP3 H287471 7.506 6.204 11.566 -0.5669 0.1827 -0.2061 7456TIP3 OH287472 7.568 1.511 10.900 -0.7140 -0.2984 0.1677 7456TIP3 H187473 7.560 1.489 10.807 -0.7062 0.2949 0.0196 7456TIP3 H287474 7.518 1.593 10.909 -2.3569 -1.3458 1.0772 7457TIP3 OH287475 5.179 5.425 1.891 -0.3027 0.3135 0.6791 7457TIP3 H187476 5.234 5.491 1.935 0.4778 -1.6760 2.8944 7457TIP3 H287477 5.241 5.357 1.865 -1.4048 -0.7932 0.8979 7458TIP3 OH287478 11.614 9.718 0.799 -0.4593 -0.2803 -0.2793 7458TIP3 H187479 11.539 9.725 0.740 0.1777 -0.7356 -1.1859 7458TIP3 H287480 11.682 9.771 0.757 -0.2547 0.0757 0.4898 7459TIP3 OH287481 12.011 4.116 11.654 -0.1449 -0.2889 -0.5178 7459TIP3 H187482 11.991 4.209 11.647 -1.1099 -0.5816 -2.1326 7459TIP3 H287483 11.993 4.081 11.567 -0.5834 -2.1291 0.2704 7460TIP3 OH287484 10.589 8.936 2.713 0.6782 -0.0970 0.0126 7460TIP3 H187485 10.604 8.970 2.801 -1.6651 -0.2511 0.5603 7460TIP3 H287486 10.643 8.991 2.656 2.9658 -0.5824 1.5802 7461TIP3 OH287487 0.900 8.132 2.821 -0.3914 -0.7484 0.6417 7461TIP3 H187488 0.894 8.214 2.870 -0.2545 0.2564 -0.9486 7461TIP3 H287489 0.978 8.089 2.856 1.0874 1.0468 -0.2113 7462TIP3 OH287490 9.941 0.760 4.915 -0.0439 -0.3820 -0.3211 7462TIP3 H187491 9.913 0.672 4.943 -0.9169 -0.0496 -0.1108 7462TIP3 H287492 9.886 0.820 4.966 2.0881 0.3814 1.2402 7463TIP3 OH287493 2.398 7.890 12.953 -0.8832 0.5892 0.1835 7463TIP3 H187494 2.469 7.920 13.009 0.6574 0.0846 -1.4116 7463TIP3 H287495 2.370 7.807 12.991 -1.9745 1.6718 1.9070 7464TIP3 OH287496 8.162 1.301 1.512 -0.0854 0.1192 -0.0833 7464TIP3 H187497 8.092 1.352 1.471 0.6686 0.2683 -1.2291 7464TIP3 H287498 8.118 1.251 1.581 -0.9971 1.5742 0.4356 7465TIP3 OH287499 8.046 9.048 10.423 -0.2866 -0.7978 0.6488 7465TIP3 H187500 8.012 9.131 10.458 -1.8742 -1.5251 0.9039 7465TIP3 H287501 7.971 9.007 10.381 0.3533 -2.3271 0.9285 7466TIP3 OH287502 6.701 8.945 2.231 -0.0583 -0.4373 -0.0487 7466TIP3 H187503 6.763 8.893 2.283 -0.3137 -1.2309 -0.5211 7466TIP3 H287504 6.615 8.912 2.258 -0.2824 0.6249 0.5668 7467TIP3 OH287505 11.627 1.736 2.574 0.3085 0.0661 -0.3471 7467TIP3 H187506 11.712 1.778 2.556 0.3470 -0.6952 -2.1840 7467TIP3 H287507 11.580 1.800 2.627 2.5814 -0.1154 2.0757 7468TIP3 OH287508 3.628 3.580 12.847 0.1618 -0.6204 -0.3391 7468TIP3 H187509 3.713 3.544 12.822 0.5871 -0.3994 0.7575 7468TIP3 H287510 3.627 3.577 12.942 0.3021 2.4256 -0.1488 7469TIP3 OH287511 10.575 5.375 0.522 0.0019 -0.5538 0.1747 7469TIP3 H187512 10.550 5.419 0.604 -1.7246 -0.2176 -0.4801 7469TIP3 H287513 10.644 5.430 0.486 -0.9567 0.7227 0.2062 7470TIP3 OH287514 5.232 11.612 13.731 0.5530 -0.2920 0.6575 7470TIP3 H187515 5.149 11.606 13.779 0.5272 1.4789 0.9017 7470TIP3 H287516 5.295 11.644 13.796 0.7766 1.0172 -0.1712 7471TIP3 OH287517 11.813 12.003 3.474 -0.1064 -1.3395 -0.6251 7471TIP3 H187518 11.725 12.025 3.506 0.2773 3.6939 -2.1390 7471TIP3 H287519 11.798 11.968 3.385 -0.6912 1.3726 -1.6928 7472TIP3 OH287520 1.467 9.107 13.055 0.8235 0.5327 -0.4866 7472TIP3 H187521 1.511 9.127 13.138 -0.1286 0.6865 -0.0086 7472TIP3 H287522 1.535 9.065 13.002 2.2451 2.8684 -0.6742 7473TIP3 OH287523 5.614 1.754 1.793 -0.9259 0.3595 -0.6615 7473TIP3 H187524 5.624 1.846 1.768 -2.1044 0.1805 -1.8964 7473TIP3 H287525 5.665 1.746 1.873 0.4460 1.7373 -1.3262 7474TIP3 OH287526 5.531 4.548 4.038 1.0468 0.0288 0.1122 7474TIP3 H187527 5.465 4.613 4.065 2.2203 1.9131 -1.3184 7474TIP3 H287528 5.480 4.473 4.010 -0.3685 0.2068 2.0076 7475TIP3 OH287529 9.376 9.367 10.155 0.3718 -0.3089 0.0230 7475TIP3 H187530 9.459 9.353 10.202 -0.4553 -0.8012 1.3793 7475TIP3 H287531 9.316 9.304 10.193 -0.8678 0.6218 -0.3414 7476TIP3 OH287532 0.795 1.023 10.804 0.2046 -0.9123 -0.3247 7476TIP3 H187533 0.856 0.983 10.742 0.4595 0.3304 -0.9206 7476TIP3 H287534 0.775 0.954 10.867 0.8333 -1.8681 -1.1426 7477TIP3 OH287535 6.612 10.750 2.587 -0.1212 1.0629 -0.1614 7477TIP3 H187536 6.681 10.763 2.652 0.8421 0.3906 -1.0191 7477TIP3 H287537 6.530 10.762 2.635 0.5949 2.4727 0.7508 7478TIP3 OH287538 11.415 10.190 1.595 -0.0993 0.1465 -0.4461 7478TIP3 H187539 11.403 10.285 1.606 -2.1365 -0.0520 -0.6253 7478TIP3 H287540 11.328 10.153 1.608 0.5395 -1.6659 -1.0110 7479TIP3 OH287541 4.794 10.680 12.485 0.6354 -0.2956 -0.6223 7479TIP3 H187542 4.873 10.690 12.537 -0.1138 0.5080 0.4263 7479TIP3 H287543 4.736 10.750 12.517 -0.4448 -0.7880 -1.4403 7480TIP3 OH287544 12.149 11.755 3.670 1.0635 0.1974 0.0249 7480TIP3 H187545 12.101 11.820 3.721 1.2569 2.3843 -2.3753 7480TIP3 H287546 12.240 11.765 3.700 0.7180 -1.0106 1.6159 7481TIP3 OH287547 0.690 6.207 13.413 -0.3469 -0.3968 -0.0531 7481TIP3 H187548 0.633 6.256 13.472 -0.0931 -1.8631 1.4996 7481TIP3 H287549 0.674 6.245 13.326 -0.7908 1.7850 0.9234 7482TIP3 OH287550 6.253 0.534 12.594 -1.1241 -0.3955 -0.5115 7482TIP3 H187551 6.265 0.576 12.679 0.1821 2.0079 -1.8014 7482TIP3 H287552 6.260 0.440 12.613 3.4110 0.0824 1.5226 7483TIP3 OH287553 5.826 1.324 10.182 0.6887 -0.6698 0.1765 7483TIP3 H187554 5.774 1.246 10.201 1.9014 -1.3228 0.9488 7483TIP3 H287555 5.902 1.291 10.134 0.2543 0.3141 -1.2679 7484TIP3 OH287556 11.090 5.146 1.703 0.0997 0.3378 -0.1472 7484TIP3 H187557 11.077 5.075 1.641 0.0538 0.0439 0.1937 7484TIP3 H287558 11.002 5.166 1.737 0.3389 -0.8201 1.2478 7485TIP3 OH287559 10.649 0.989 5.183 -0.1655 0.3115 0.5057 7485TIP3 H187560 10.715 0.920 5.181 -1.5454 -1.0416 0.2691 7485TIP3 H287561 10.610 0.982 5.270 -1.8467 -0.7684 -0.2698 7486TIP3 OH287562 12.107 7.542 13.888 0.8948 0.2422 -1.2190 7486TIP3 H187563 12.190 7.585 13.907 0.5872 0.8621 -1.2352 7486TIP3 H287564 12.063 7.600 13.826 0.3457 0.0492 -1.0180 7487TIP3 OH287565 7.866 3.615 12.969 0.0994 -0.5712 -0.4831 7487TIP3 H187566 7.958 3.588 12.970 0.3045 0.1099 -0.0035 7487TIP3 H287567 7.850 3.643 12.879 0.0112 -1.8167 -0.8705 7488TIP3 OH287568 2.206 11.185 1.535 -0.0808 -0.1672 -0.0928 7488TIP3 H187569 2.199 11.095 1.567 -0.7595 -0.3240 -0.6531 7488TIP3 H287570 2.250 11.232 1.605 -0.6268 -0.7230 0.6441 7489TIP3 OH287571 4.221 2.749 3.415 -0.5138 0.4052 0.2651 7489TIP3 H187572 4.296 2.691 3.426 -0.0954 0.7425 -0.7124 7489TIP3 H287573 4.174 2.744 3.499 2.3130 2.6633 2.1528 7490TIP3 OH287574 6.083 1.883 4.096 -0.1996 -0.0330 1.0120 7490TIP3 H187575 6.037 1.960 4.127 -0.1070 0.2233 0.5192 7490TIP3 H287576 6.014 1.820 4.076 -0.3067 0.1462 0.8188 7491TIP3 OH287577 11.919 7.884 13.436 0.2545 0.6674 -0.3796 7491TIP3 H187578 12.007 7.851 13.417 0.0902 -0.1108 0.1956 7491TIP3 H287579 11.910 7.961 13.379 1.2706 0.7038 -0.5073 7492TIP3 OH287580 2.276 11.589 13.027 -0.8218 0.5784 0.8422 7492TIP3 H187581 2.272 11.632 12.941 -2.1768 -0.8524 0.1359 7492TIP3 H287582 2.186 11.593 13.059 -0.7420 -0.7097 1.2557 7493TIP3 OH287583 2.366 5.454 14.213 0.1382 0.0468 -0.0456 7493TIP3 H187584 2.297 5.413 14.160 1.7429 0.3828 -2.5596 7493TIP3 H287585 2.320 5.493 0.054 -2.5784 1.3489 -2.2415 7494TIP3 OH287586 1.870 11.969 4.627 -0.2365 0.2203 -0.2738 7494TIP3 H187587 1.807 11.898 4.636 -0.2600 0.3282 0.4787 7494TIP3 H287588 1.914 11.973 4.712 0.2869 0.6137 -0.5559 7495TIP3 OH287589 7.924 3.769 12.083 0.7284 -0.1831 0.3947 7495TIP3 H187590 7.900 3.676 12.084 -0.0662 -0.0055 2.8875 7495TIP3 H287591 8.017 3.769 12.061 1.2651 -1.7737 2.3622 7496TIP3 OH287592 6.329 2.868 2.983 0.1545 -0.2043 -0.5221 7496TIP3 H187593 6.354 2.810 3.055 -1.2722 -1.4097 -0.9556 7496TIP3 H287594 6.362 2.954 3.009 -0.7288 -0.5026 1.7843 7497TIP3 OH287595 4.197 6.243 2.638 -1.0044 -0.1636 0.1789 7497TIP3 H187596 4.291 6.250 2.653 -0.7454 -0.7326 -1.0456 7497TIP3 H287597 4.182 6.150 2.618 -1.4873 0.2319 -1.5434 7498TIP3 OH287598 11.542 8.055 3.599 -0.0179 -0.4237 -0.1707 7498TIP3 H187599 11.553 8.141 3.558 -1.7170 0.4932 1.1834 7498TIP3 H287600 11.571 7.993 3.533 -1.3073 1.0547 -2.2255 7499TIP3 OH287601 4.790 11.526 9.731 0.3659 0.1451 -0.4061 7499TIP3 H187602 4.745 11.604 9.762 -1.7116 -0.7835 -0.9050 7499TIP3 H287603 4.734 11.492 9.661 -0.0195 -2.9545 1.1863 7500TIP3 OH287604 8.115 3.534 12.328 0.4769 -0.1769 -0.2088 7500TIP3 H187605 8.174 3.609 12.332 0.6077 -0.1392 -2.1479 7500TIP3 H287606 8.037 3.562 12.376 1.9071 -0.1924 2.3277 7501TIP3 OH287607 2.212 12.078 1.310 -0.6024 0.2716 -0.6405 7501TIP3 H187608 2.283 12.043 1.256 -0.3032 -0.0860 -0.0223 7501TIP3 H287609 2.198 12.011 1.377 0.1406 1.4164 0.7141 7502TIP3 OH287610 2.171 7.096 13.634 0.0801 0.2294 -0.5506 7502TIP3 H187611 2.255 7.135 13.659 0.5455 -0.7280 -0.5852 7502TIP3 H287612 2.176 7.006 13.665 -0.3735 -0.2416 -1.7666 7503TIP3 OH287613 7.520 10.106 3.394 -0.2340 0.7777 0.0150 7503TIP3 H187614 7.471 10.104 3.477 2.2839 1.2945 1.6125 7503TIP3 H287615 7.475 10.042 3.339 -3.1867 1.8239 1.0168 7504TIP3 OH287616 5.535 5.766 11.353 -0.3966 -0.1695 -0.1054 7504TIP3 H187617 5.554 5.741 11.443 -1.2076 -1.2228 -0.2051 7504TIP3 H287618 5.440 5.782 11.352 -0.0604 2.2360 -0.2357 7505TIP3 OH287619 6.951 9.219 11.132 -0.3280 0.8519 0.1471 7505TIP3 H187620 6.963 9.217 11.227 -0.3250 2.2387 0.1956 7505TIP3 H287621 6.913 9.133 11.111 0.4806 0.1978 1.2738 7506TIP3 OH287622 9.582 9.531 11.683 -0.0084 0.0616 0.2601 7506TIP3 H187623 9.528 9.578 11.747 -0.9312 0.9382 -1.1264 7506TIP3 H287624 9.546 9.443 11.681 -0.5273 0.2689 0.3310 7507TIP3 OH287625 1.967 10.061 12.083 -0.2735 0.3686 0.2295 7507TIP3 H187626 1.952 10.126 12.014 0.1266 -0.2019 -0.4033 7507TIP3 H287627 1.952 10.109 12.164 1.4379 1.6555 -0.1545 7508TIP3 OH287628 4.457 9.099 14.092 -0.0836 -0.2901 0.5311 7508TIP3 H187629 4.470 9.167 14.027 -0.1506 0.6400 1.4563 7508TIP3 H287630 4.368 9.114 14.124 0.2123 -0.2561 1.3601 7509TIP3 OH287631 12.051 10.276 1.951 -0.5058 -0.0288 -0.3810 7509TIP3 H187632 11.999 10.215 1.899 -0.7004 -0.2454 0.0658 7509TIP3 H287633 12.066 10.231 2.034 0.8874 -0.2194 -0.7037 7510TIP3 OH287634 5.479 10.850 10.313 -0.2091 -0.2241 0.5364 7510TIP3 H187635 5.384 10.833 10.316 0.1037 -2.3506 0.0863 7510TIP3 H287636 5.514 10.798 10.386 0.7798 -0.9109 -0.4042 7511TIP3 OH287637 10.743 2.655 4.519 -0.3204 0.3626 0.1396 7511TIP3 H187638 10.713 2.744 4.536 1.1123 0.5712 1.9498 7511TIP3 H287639 10.711 2.635 4.431 -1.9160 2.1029 0.2545 7512TIP3 OH287640 5.426 1.572 13.615 0.0700 -0.0219 -0.2252 7512TIP3 H187641 5.412 1.492 13.665 0.5279 0.3456 0.4948 7512TIP3 H287642 5.369 1.637 13.657 1.8037 0.7701 1.0045 7513TIP3 OH287643 7.238 8.021 1.430 0.2921 0.5688 0.0802 7513TIP3 H187644 7.187 7.985 1.503 -0.2365 2.5170 0.7596 7513TIP3 H287645 7.327 8.028 1.465 0.4430 -0.2528 -0.1316 7514TIP3 OH287646 3.863 3.030 0.122 0.0668 0.0950 0.3480 7514TIP3 H187647 3.879 2.949 0.172 1.6375 -0.0315 -0.3007 7514TIP3 H287648 3.769 3.044 0.129 -0.2860 -1.9191 0.2951 7515TIP3 OH287649 4.366 4.956 2.627 -0.0642 -0.0119 -0.1209 7515TIP3 H187650 4.283 4.908 2.625 0.9929 -1.9370 -1.2624 7515TIP3 H287651 4.383 4.978 2.536 1.1977 -0.6181 -0.0471 7516TIP3 OH287652 10.834 11.092 12.126 -0.0270 0.0572 0.4599 7516TIP3 H187653 10.813 11.168 12.180 0.6038 0.3309 0.3262 7516TIP3 H287654 10.925 11.106 12.099 -0.2636 -0.1917 -0.4896 7517TIP3 OH287655 10.328 12.250 9.108 0.2297 0.0904 0.0978 7517TIP3 H187656 10.267 12.182 9.080 -1.4258 2.2039 -1.8349 7517TIP3 H287657 10.387 0.000 9.034 1.5945 -0.3898 1.0857 7518TIP3 OH287658 7.288 6.215 12.844 -0.0477 0.5218 -0.0954 7518TIP3 H187659 7.229 6.283 12.877 -0.3524 0.0060 0.4220 7518TIP3 H287660 7.320 6.251 12.761 -0.6187 1.0734 -0.0905 7519TIP3 OH287661 11.698 8.638 5.304 -0.3310 -0.6810 -0.5397 7519TIP3 H187662 11.719 8.572 5.239 -0.8799 -0.4786 -0.9259 7519TIP3 H287663 11.651 8.591 5.373 1.4379 -1.1650 0.3983 7520TIP3 OH287664 5.769 8.637 3.229 0.1602 0.6373 -0.6129 7520TIP3 H187665 5.700 8.660 3.291 0.5858 -2.8554 1.4065 7520TIP3 H287666 5.734 8.562 3.181 2.0524 -0.4942 -0.3387 7521TIP3 OH287667 1.465 3.821 11.428 -0.2095 -0.4056 0.8329 7521TIP3 H187668 1.391 3.770 11.460 0.1694 -0.1840 2.1248 7521TIP3 H287669 1.425 3.897 11.386 -0.7251 -0.3195 1.4625 7522TIP3 OH287670 2.532 9.708 9.994 -0.6454 -0.0241 0.2920 7522TIP3 H187671 2.605 9.648 9.981 -0.7919 0.1361 -1.5358 7522TIP3 H287672 2.546 9.743 10.082 0.3625 -1.4626 0.7520 7523TIP3 OH287673 1.763 9.716 13.034 -0.0037 -0.7081 0.1228 7523TIP3 H187674 1.842 9.664 13.021 -0.7192 -1.4011 -1.8937 7523TIP3 H287675 1.691 9.657 13.011 -0.9738 0.5169 -0.1506 7524TIP3 OH287676 10.438 3.098 5.565 0.1231 -0.0078 0.0345 7524TIP3 H187677 10.502 3.169 5.573 -0.4122 0.5075 -0.2115 7524TIP3 H287678 10.353 3.140 5.576 -0.3032 -0.3111 -1.6768 7525TIP3 OH287679 4.939 5.955 11.146 0.2555 -0.4552 -0.6508 7525TIP3 H187680 4.917 6.017 11.076 -0.3511 0.9749 0.7297 7525TIP3 H287681 4.969 5.877 11.100 -0.1522 0.4042 -2.5006 7526TIP3 OH287682 4.501 6.751 11.800 0.0500 0.2341 0.4600 7526TIP3 H187683 4.454 6.828 11.832 0.0585 -0.0433 1.1527 7526TIP3 H287684 4.529 6.775 11.712 -1.3240 0.4332 0.0518 7527TIP3 OH287685 5.315 7.604 10.684 -0.0843 0.1436 0.1135 7527TIP3 H187686 5.363 7.533 10.641 -0.1807 -0.7412 1.4302 7527TIP3 H287687 5.291 7.569 10.770 -1.2596 1.3178 0.2979 7528TIP3 OH287688 0.213 2.115 8.948 0.0663 0.2862 -0.4980 7528TIP3 H187689 0.125 2.079 8.949 0.4683 -0.7398 -1.1178 7528TIP3 H287690 0.269 2.042 8.921 1.2738 0.5350 1.1617 7529TIP3 OH287691 1.477 0.706 10.725 0.2953 0.2967 0.0051 7529TIP3 H187692 1.555 0.736 10.678 0.4814 -0.8077 -0.4173 7529TIP3 H287693 1.433 0.648 10.664 1.0932 -2.0331 1.5123 7530TIP3 OH287694 9.696 7.098 12.413 0.3136 0.2889 -1.0021 7530TIP3 H187695 9.699 7.045 12.493 -3.6103 -0.2649 -1.0290 7530TIP3 H287696 9.787 7.125 12.398 1.4072 -0.6697 2.8728 7531TIP3 OH287697 7.018 11.830 4.831 -0.2747 0.2520 -0.5472 7531TIP3 H187698 7.063 11.746 4.822 -0.7100 0.0506 -0.8990 7531TIP3 H287699 7.088 11.893 4.845 0.0287 -0.2359 0.2238 7532TIP3 OH287700 10.215 1.011 11.910 0.6257 0.0985 -0.0089 7532TIP3 H187701 10.256 1.092 11.881 -1.5969 0.9519 -1.0062 7532TIP3 H287702 10.251 0.944 11.852 3.6920 -0.0688 1.8255 7533TIP3 OH287703 1.575 2.701 10.239 0.1617 0.0158 -0.1881 7533TIP3 H187704 1.560 2.796 10.245 0.2452 0.0233 -0.0917 7533TIP3 H287705 1.580 2.683 10.145 0.9881 0.2386 -0.1927 7534TIP3 OH287706 8.185 2.758 5.557 0.7645 0.3485 -0.5720 7534TIP3 H187707 8.200 2.786 5.467 2.3006 1.4274 -0.0140 7534TIP3 H287708 8.261 2.789 5.606 -0.7596 1.2215 1.4227 7535TIP3 OH287709 11.306 1.247 9.376 -0.1761 -0.0754 -0.1524 7535TIP3 H187710 11.318 1.245 9.471 1.8716 -0.2583 -0.3666 7535TIP3 H287711 11.273 1.335 9.357 1.1812 0.6248 0.5840 7536TIP3 OH287712 4.189 3.478 11.135 -0.1986 0.0027 0.1443 7536TIP3 H187713 4.241 3.559 11.133 -0.6564 0.3046 0.3817 7536TIP3 H287714 4.219 3.429 11.059 -0.3729 0.6819 -0.3693 7537TIP3 OH287715 1.017 1.846 4.899 -0.1539 1.0025 0.6589 7537TIP3 H187716 0.989 1.912 4.836 -0.1277 0.5805 0.2055 7537TIP3 H287717 1.009 1.763 4.853 -0.1244 0.6895 1.2069 7538TIP3 OH287718 4.801 6.152 0.177 -0.1420 0.3447 -0.2320 7538TIP3 H187719 4.741 6.118 0.111 -1.4003 2.9116 -0.5221 7538TIP3 H287720 4.872 6.191 0.128 0.7528 -0.8469 0.0702 7539TIP3 OH287721 9.832 9.293 9.751 -0.3150 -0.1037 0.1638 7539TIP3 H187722 9.853 9.382 9.725 0.1433 -0.4295 -0.6294 7539TIP3 H287723 9.751 9.300 9.801 -0.3448 0.7385 -0.0018 7540TIP3 OH287724 11.690 2.351 11.221 0.4892 -0.0669 -0.1061 7540TIP3 H187725 11.765 2.407 11.197 -0.1495 1.2546 0.8913 7540TIP3 H287726 11.626 2.367 11.152 0.7471 -0.4831 -0.4505 7541TIP3 OH287727 5.667 6.423 10.774 0.1078 -0.1787 0.1627 7541TIP3 H187728 5.624 6.378 10.702 -0.4419 0.7187 -0.0843 7541TIP3 H287729 5.653 6.516 10.756 0.2110 0.0640 1.2662 7542TIP3 OH287730 10.888 5.580 1.099 -0.1735 -0.1378 0.4627 7542TIP3 H187731 10.812 5.638 1.094 -0.8193 -1.0527 -0.9875 7542TIP3 H287732 10.856 5.504 1.148 0.0513 -0.1748 0.5522 7543TIP3 OH287733 10.814 5.686 10.092 -0.4047 -0.0928 0.5898 7543TIP3 H187734 10.841 5.770 10.056 -2.4943 0.9380 1.2586 7543TIP3 H287735 10.791 5.633 10.015 2.2240 -0.6176 0.0804 7544TIP3 OH287736 3.066 3.797 13.601 -0.5582 0.4731 0.2839 7544TIP3 H187737 3.145 3.782 13.548 -1.0830 1.2637 -0.7753 7544TIP3 H287738 3.048 3.891 13.590 -0.2944 0.8172 2.4675 7545TIP3 OH287739 4.933 4.007 2.868 0.1841 0.6520 0.0513 7545TIP3 H187740 4.932 4.027 2.962 1.4254 0.3263 0.1500 7545TIP3 H287741 4.940 4.092 2.825 2.1282 0.6947 0.3583 7546TIP3 OH287742 7.179 4.361 1.372 -0.1065 -0.1482 0.0623 7546TIP3 H187743 7.234 4.340 1.296 3.0879 0.9208 1.8719 7546TIP3 H287744 7.091 4.367 1.337 1.0973 -0.4309 -3.4086 7547TIP3 OH287745 10.223 1.734 12.485 0.2907 0.1210 -0.5588 7547TIP3 H187746 10.180 1.721 12.400 1.2170 0.1605 -1.0449 7547TIP3 H287747 10.206 1.653 12.533 -1.9920 0.8684 0.0386 7548TIP3 OH287748 4.334 9.326 3.780 0.2620 0.5079 -0.4285 7548TIP3 H187749 4.243 9.334 3.751 0.2287 -0.1729 -0.5400 7548TIP3 H287750 4.374 9.268 3.715 0.9938 1.4628 -0.8452 7549TIP3 OH287751 2.003 3.215 4.120 -0.3080 0.1193 0.0368 7549TIP3 H187752 2.034 3.237 4.208 1.6912 -1.1270 -0.2663 7549TIP3 H287753 2.006 3.119 4.118 -1.6353 0.0804 -0.9641 7550TIP3 OH287754 6.427 6.444 0.270 -0.1818 -0.2196 0.4454 7550TIP3 H187755 6.354 6.465 0.328 -0.3629 -1.0490 0.5330 7550TIP3 H287756 6.474 6.375 0.316 -0.1323 -0.6448 -0.2345 7551TIP3 OH287757 4.891 3.162 4.773 -0.0146 0.7070 -0.0708 7551TIP3 H187758 4.837 3.241 4.771 0.3190 0.9389 -1.4588 7551TIP3 H287759 4.887 3.131 4.863 -2.0308 1.0074 -0.0152 7552TIP3 OH287760 3.866 6.910 13.836 0.4247 0.4735 -0.0548 7552TIP3 H187761 3.801 6.843 13.859 -1.1687 1.8107 -0.4733 7552TIP3 H287762 3.949 6.875 13.869 0.2595 -3.0943 -2.8834 7553TIP3 OH287763 10.589 2.904 1.671 -0.2803 0.3018 -0.3239 7553TIP3 H187764 10.587 2.976 1.734 -0.0213 0.3741 -0.3992 7553TIP3 H287765 10.506 2.858 1.686 -1.2426 1.5901 -1.4307 7554TIP3 OH287766 8.961 9.774 2.868 -0.3335 -0.3475 0.7272 7554TIP3 H187767 8.890 9.752 2.928 -0.2210 0.0494 1.0034 7554TIP3 H287768 9.030 9.711 2.888 -0.2705 -0.1722 1.0585 7555TIP3 OH287769 8.141 4.831 10.291 -0.0114 0.6956 0.4644 7555TIP3 H187770 8.230 4.796 10.299 0.2511 0.5799 -2.2173 7555TIP3 H287771 8.146 4.897 10.223 -1.8220 1.3967 0.9384 7556TIP3 OH287772 9.376 9.476 0.615 -0.0957 -0.0682 0.2830 7556TIP3 H187773 9.291 9.508 0.585 0.4181 0.4037 -0.7209 7556TIP3 H287774 9.402 9.411 0.550 -0.4607 -1.5167 1.5256 7557TIP3 OH287775 3.833 8.393 0.276 -0.0210 -0.1084 0.1690 7557TIP3 H187776 3.866 8.338 0.347 2.2173 -0.4336 -1.0511 7557TIP3 H287777 3.770 8.338 0.230 0.4024 -0.7926 0.3982 7558TIP3 OH287778 10.786 6.114 13.776 -0.1369 0.5529 0.5230 7558TIP3 H187779 10.841 6.167 13.718 0.5747 -0.9813 -0.2558 7558TIP3 H287780 10.697 6.145 13.759 0.0956 0.4161 -1.1363 7559TIP3 OH287781 8.886 8.418 13.272 -0.4641 0.0907 -0.5230 7559TIP3 H187782 8.907 8.509 13.292 -1.5060 0.3804 -0.6975 7559TIP3 H287783 8.935 8.368 13.337 1.6493 0.6400 -1.5884 7560TIP3 OH287784 6.170 2.098 3.075 0.2572 -0.0907 -0.1491 7560TIP3 H187785 6.206 2.097 2.987 -0.3237 -0.0599 -0.3944 7560TIP3 H287786 6.113 2.020 3.078 0.9284 -0.5710 0.4816 7561TIP3 OH287787 7.530 2.803 11.365 -0.0847 0.4467 -0.1012 7561TIP3 H187788 7.518 2.709 11.358 0.9686 0.3922 -1.8728 7561TIP3 H287789 7.492 2.838 11.285 0.4311 1.4233 0.0601 7562TIP3 OH287790 3.461 2.995 2.128 0.1496 0.2726 -0.2303 7562TIP3 H187791 3.551 3.012 2.156 0.0877 2.2707 -1.0163 7562TIP3 H287792 3.460 3.020 2.035 -1.2207 0.3963 -0.2071 7563TIP3 OH287793 11.795 5.915 12.472 -0.4680 0.0502 0.4392 7563TIP3 H187794 11.868 5.869 12.431 -1.4239 0.5014 -1.9530 7563TIP3 H287795 11.809 6.007 12.449 -1.4138 0.2265 0.5313 7564TIP3 OH287796 10.924 1.152 13.552 0.7835 0.1283 0.2829 7564TIP3 H187797 10.981 1.185 13.482 0.3430 0.4011 0.0522 7564TIP3 H287798 10.837 1.152 13.514 0.3994 1.0954 1.1161 7565TIP3 OH287799 1.911 4.617 4.529 0.2424 -0.0019 -0.0559 7565TIP3 H187800 1.880 4.666 4.605 0.6091 -0.4867 0.4198 7565TIP3 H287801 1.997 4.584 4.556 0.2034 -0.5087 -0.5337 7566TIP3 OH287802 5.402 7.209 9.658 -0.7176 0.7099 0.2248 7566TIP3 H187803 5.337 7.268 9.619 -0.0401 0.8709 -0.6895 7566TIP3 H287804 5.352 7.132 9.684 -1.0841 0.2829 -1.6446 7567TIP3 OH287805 4.977 10.827 12.029 -0.0531 0.1064 0.2033 7567TIP3 H187806 4.887 10.805 12.053 -0.1402 0.9282 0.6974 7567TIP3 H287807 5.023 10.834 12.112 0.5195 -0.5074 -0.0580 7568TIP3 OH287808 2.040 6.818 9.533 -0.5395 0.1292 -0.3828 7568TIP3 H187809 2.030 6.913 9.543 -1.1212 0.0353 -0.0175 7568TIP3 H287810 2.031 6.783 9.622 0.1302 -0.2312 -0.4542 7569TIP3 OH287811 7.115 10.057 3.501 -0.1199 0.1346 1.3113 7569TIP3 H187812 7.098 9.984 3.441 -0.4843 -1.0696 2.8063 7569TIP3 H287813 7.192 10.029 3.551 -1.4941 -0.2241 3.3400 7570TIP3 OH287814 9.557 5.856 13.931 0.3574 0.5005 0.8031 7570TIP3 H187815 9.519 5.863 13.844 1.2106 0.4178 0.4131 7570TIP3 H287816 9.500 5.794 13.977 0.3560 -0.0868 0.0374 7571TIP3 OH287817 12.107 8.926 4.987 -0.1781 0.4696 0.5769 7571TIP3 H187818 12.044 8.862 5.021 0.6603 0.7071 2.7439 7571TIP3 H287819 12.153 8.958 5.065 1.4557 1.5499 -0.7568 7572TIP3 OH287820 1.464 10.453 11.824 0.0070 -0.2533 0.0611 7572TIP3 H187821 1.394 10.463 11.759 0.0926 -0.7454 -0.1122 7572TIP3 H287822 1.446 10.521 11.889 -1.2424 -1.0462 0.5761 7573TIP3 OH287823 10.714 7.614 3.501 -0.6553 -0.0597 0.1170 7573TIP3 H187824 10.715 7.665 3.419 0.1439 0.3893 0.3932 7573TIP3 H287825 10.779 7.545 3.487 1.1044 1.2960 1.1275 7574TIP3 OH287826 10.205 11.571 1.661 0.2626 0.2427 0.3146 7574TIP3 H187827 10.173 11.660 1.645 1.6968 0.9250 0.9844 7574TIP3 H287828 10.279 11.561 1.602 -0.9438 -1.2032 -1.0256 7575TIP3 OH287829 0.137 9.313 11.641 -0.6546 -0.1502 -0.3653 7575TIP3 H187830 0.193 9.290 11.567 -0.9050 -0.2918 -0.5105 7575TIP3 H287831 0.051 9.330 11.603 -0.7288 -0.0017 -0.1348 7576TIP3 OH287832 1.606 9.422 12.247 -0.2799 -0.6682 0.3958 7576TIP3 H187833 1.593 9.385 12.334 -1.9435 -1.3721 -0.1113 7576TIP3 H287834 1.572 9.511 12.253 -0.2065 -0.6486 0.5163 7577TIP3 OH287835 0.363 6.912 11.744 -0.1417 -0.2174 -0.2911 7577TIP3 H187836 0.437 6.949 11.790 0.5808 -1.6762 -0.2193 7577TIP3 H287837 0.295 6.902 11.810 -1.1065 2.7545 -0.6988 7578TIP3 OH287838 1.406 11.538 0.989 0.1833 0.3317 -0.2273 7578TIP3 H187839 1.397 11.454 1.035 1.7427 0.3737 0.2179 7578TIP3 H287840 1.434 11.599 1.057 -2.0257 1.5165 -0.3063 7579TIP3 OH287841 0.521 4.672 12.366 0.2287 -0.3710 -0.3498 7579TIP3 H187842 0.562 4.743 12.315 -1.9682 0.4295 -1.1103 7579TIP3 H287843 0.516 4.706 12.455 -0.1099 0.1353 -0.5577 7580TIP3 OH287844 10.406 6.289 13.353 0.0149 0.8711 -0.1462 7580TIP3 H187845 10.451 6.341 13.420 -1.0883 0.5207 0.9161 7580TIP3 H287846 10.319 6.329 13.347 0.3927 1.4791 -2.0874 7581TIP3 OH287847 3.757 6.386 6.031 0.3638 0.6072 -0.2821 7581TIP3 H187848 3.722 6.297 6.038 0.5846 0.5400 0.0068 7581TIP3 H287849 3.768 6.415 6.122 1.5296 0.4375 -0.3547 7582TIP3 OH287850 5.158 8.047 1.699 -0.4788 0.3529 -0.1402 7582TIP3 H187851 5.119 8.029 1.614 0.1712 1.1416 -0.6201 7582TIP3 H287852 5.121 8.131 1.725 -1.1933 -0.2026 0.6801 7583TIP3 OH287853 11.923 5.355 10.718 0.4579 0.6569 0.5148 7583TIP3 H187854 11.969 5.395 10.644 0.0621 -0.3831 -0.3317 7583TIP3 H287855 11.862 5.422 10.749 1.0484 1.3085 0.2874 7584TIP3 OH287856 2.813 5.672 10.895 -0.4266 0.0040 0.1092 7584TIP3 H187857 2.752 5.680 10.822 -1.5641 0.9279 1.1216 7584TIP3 H287858 2.759 5.647 10.969 1.0365 -3.3705 0.2037 7585TIP3 OH287859 3.138 5.111 12.982 0.2184 -0.0123 -0.0772 7585TIP3 H187860 3.084 5.164 13.041 0.9257 1.2035 -0.4722 7585TIP3 H287861 3.077 5.082 12.914 -0.1644 0.4326 0.0650 7586TIP3 OH287862 5.385 7.069 0.700 0.3113 -0.2651 0.9045 7586TIP3 H187863 5.314 7.050 0.638 1.7301 -1.9846 -0.3196 7586TIP3 H287864 5.341 7.106 0.776 -1.7313 0.0723 -0.3490 7587TIP3 OH287865 5.364 7.629 12.321 -0.1944 -0.6453 -0.3480 7587TIP3 H187866 5.405 7.544 12.337 1.4884 -0.0041 -1.0296 7587TIP3 H287867 5.338 7.660 12.408 1.3773 -0.8083 0.2121 7588TIP3 OH287868 5.317 8.771 9.042 0.3608 -0.4855 0.4300 7588TIP3 H187869 5.229 8.808 9.045 0.4572 -0.3083 1.3525 7588TIP3 H287870 5.350 8.793 8.955 -0.8106 -1.2853 -0.2405 7589TIP3 OH287871 7.647 0.171 1.291 0.1510 -0.0390 0.3446 7589TIP3 H187872 7.589 0.118 1.345 0.1518 -0.6186 -0.2043 7589TIP3 H287873 7.603 0.256 1.283 -0.8082 -0.5780 -0.3465 7590TIP3 OH287874 5.894 0.319 3.015 -0.2666 0.0755 -0.4791 7590TIP3 H187875 5.970 0.292 2.963 0.8956 1.9302 0.1440 7590TIP3 H287876 5.892 0.414 3.005 -0.8644 0.3329 1.7489 7591TIP3 OH287877 9.821 5.204 3.658 -0.1828 0.7573 -0.3901 7591TIP3 H187878 9.807 5.215 3.753 -1.0077 1.2985 -0.5559 7591TIP3 H287879 9.843 5.292 3.627 -2.5459 1.1773 -1.0872 7592TIP3 OH287880 9.049 11.176 3.034 0.0804 -0.3232 -0.4724 7592TIP3 H187881 9.023 11.156 3.124 1.2084 -1.2726 -0.3292 7592TIP3 H287882 9.045 11.271 3.028 -1.3587 -0.3224 0.1460 7593TIP3 OH287883 11.530 6.270 1.713 -0.0339 0.2801 0.3656 7593TIP3 H187884 11.532 6.176 1.693 1.7741 0.4463 -0.4482 7593TIP3 H287885 11.511 6.312 1.630 2.1304 0.7315 0.0368 7594TIP3 OH287886 1.285 4.015 13.063 -0.1745 0.1288 -0.1507 7594TIP3 H187887 1.354 4.023 13.129 -0.5589 1.8189 0.0955 7594TIP3 H287888 1.318 3.949 13.002 1.5814 0.7365 0.0745 7595TIP3 OH287889 8.334 1.003 4.381 0.7381 0.2387 0.8549 7595TIP3 H187890 8.275 0.941 4.424 0.2140 0.3059 0.2546 7595TIP3 H287891 8.290 1.088 4.390 0.4284 0.1984 -0.1234 7596TIP3 OH287892 10.626 4.690 9.407 -0.2178 0.2218 -0.4602 7596TIP3 H187893 10.718 4.671 9.427 -0.6303 -1.9567 -0.3739 7596TIP3 H287894 10.617 4.668 9.314 -0.8481 -0.4992 -0.2407 7597TIP3 OH287895 7.996 1.723 4.878 0.7294 0.4482 0.6987 7597TIP3 H187896 8.037 1.685 4.956 1.5706 -0.5767 -0.2082 7597TIP3 H287897 8.067 1.767 4.833 1.2759 -2.4015 -1.5358 7598TIP3 OH287898 11.017 3.548 2.300 0.2031 0.1187 0.3939 7598TIP3 H187899 11.043 3.621 2.356 -0.2887 0.1121 0.6449 7598TIP3 H287900 11.047 3.572 2.213 1.5183 -0.1489 0.7602 7599TIP3 OH287901 9.861 4.616 13.284 0.0061 0.5614 0.2016 7599TIP3 H187902 9.815 4.664 13.215 -0.2706 -1.3230 -0.9809 7599TIP3 H287903 9.952 4.646 13.278 0.4399 -0.9548 -2.3552 7600TIP3 OH287904 9.283 8.703 12.354 -0.1224 0.3407 0.5934 7600TIP3 H187905 9.288 8.633 12.289 0.8198 -0.9633 2.0095 7600TIP3 H287906 9.189 8.722 12.362 -0.3368 -0.2874 -0.2779 7601TIP3 OH287907 10.987 3.181 11.944 -0.0642 0.5214 -0.1677 7601TIP3 H187908 11.002 3.092 11.977 0.5563 -0.1241 -2.0675 7601TIP3 H287909 10.938 3.224 12.013 0.6869 -0.9183 1.3255 7602TIP3 OH287910 11.228 8.380 9.356 0.5026 0.7412 -0.5825 7602TIP3 H187911 11.161 8.312 9.368 -0.1431 1.6159 1.1071 7602TIP3 H287912 11.310 8.337 9.379 0.2568 0.2274 -0.6432 7603TIP3 OH287913 5.326 4.200 1.941 -0.0875 0.3939 0.2643 7603TIP3 H187914 5.243 4.204 1.988 0.6417 0.8233 1.5992 7603TIP3 H287915 5.353 4.108 1.947 -0.7681 0.1121 -0.7677 7604TIP3 OH287916 1.868 1.953 3.197 -0.5416 0.4276 0.3174 7604TIP3 H187917 1.784 1.986 3.164 -1.1524 -1.1309 0.2215 7604TIP3 H287918 1.851 1.860 3.216 1.2630 -0.0192 -0.0722 7605TIP3 OH287919 0.682 10.647 1.340 0.0163 -0.1861 0.5737 7605TIP3 H187920 0.656 10.678 1.427 -0.0565 -1.6202 1.0907 7605TIP3 H287921 0.642 10.560 1.333 0.1913 -0.1718 -0.8226 7606TIP3 OH287922 10.713 9.652 0.678 -0.6047 0.1067 -0.1385 7606TIP3 H187923 10.665 9.735 0.679 -1.8938 -0.6137 -0.4166 7606TIP3 H287924 10.803 9.676 0.701 -1.0385 1.5212 0.1657 7607TIP3 OH287925 1.390 11.087 4.384 -0.0211 0.1272 -0.0707 7607TIP3 H187926 1.307 11.115 4.346 0.2951 0.7217 -0.3386 7607TIP3 H287927 1.456 11.139 4.339 0.2739 2.0630 2.3542 7608TIP3 OH287928 10.285 7.564 5.401 0.2315 -0.0591 0.1023 7608TIP3 H187929 10.207 7.583 5.349 -0.4359 0.7513 1.3515 7608TIP3 H287930 10.289 7.468 5.404 -1.3910 -0.1277 0.9517 7609TIP3 OH287931 7.442 11.291 12.898 0.2549 0.2203 0.3795 7609TIP3 H187932 7.466 11.212 12.849 0.8164 0.1824 0.7066 7609TIP3 H287933 7.517 11.349 12.889 0.4278 0.1626 1.2925 7610TIP3 OH287934 11.582 9.460 1.688 -0.0201 0.1597 -0.1474 7610TIP3 H187935 11.500 9.413 1.680 -0.3627 0.7160 0.0116 7610TIP3 H287936 11.624 9.452 1.603 1.7848 -3.7425 0.8750 7611TIP3 OH287937 0.171 9.993 11.496 -0.5640 -0.1657 0.1880 7611TIP3 H187938 0.257 9.954 11.507 -0.5769 -0.1977 0.1758 7611TIP3 H287939 0.175 10.039 11.412 -0.4789 0.0417 0.3033 7612TIP3 OH287940 2.136 9.381 2.816 0.2431 -0.3600 0.0462 7612TIP3 H187941 2.175 9.301 2.850 0.9430 -0.3925 -0.7994 7612TIP3 H287942 2.041 9.367 2.822 0.3622 -1.0716 0.2866 7613TIP3 OH287943 11.375 7.728 12.446 0.1772 -0.0027 0.1569 7613TIP3 H187944 11.406 7.817 12.461 0.0611 -0.0653 0.7700 7613TIP3 H287945 11.453 7.680 12.418 -0.2424 0.9184 -3.0263 7614TIP3 OH287946 0.882 7.238 11.359 0.0046 0.2112 -0.0302 7614TIP3 H187947 0.934 7.158 11.367 -0.7712 -0.3974 -0.7785 7614TIP3 H287948 0.816 7.216 11.292 -0.6740 1.2327 0.2853 7615TIP3 OH287949 0.057 0.953 13.407 -0.5679 -0.4031 -0.5158 7615TIP3 H187950 0.000 0.928 13.334 -0.6728 1.1028 -0.9919 7615TIP3 H287951 0.001 0.948 13.484 -0.7462 -1.0054 -0.6801 7616TIP3 OH287952 10.871 4.823 14.181 0.4518 0.4622 0.7579 7616TIP3 H187953 10.838 4.790 0.031 1.4087 0.7663 1.2761 7616TIP3 H287954 10.890 4.915 14.197 0.8704 0.4638 0.2785 7617TIP3 OH287955 11.178 2.443 10.918 -0.1841 0.3925 0.0702 7617TIP3 H187956 11.224 2.371 10.875 -0.0177 0.8751 -0.5788 7617TIP3 H287957 11.090 2.410 10.932 0.4754 -0.7673 1.8749 7618TIP3 OH287958 0.730 9.485 10.371 0.1429 0.3104 0.2224 7618TIP3 H187959 0.811 9.440 10.395 -0.5706 -0.0269 2.1952 7618TIP3 H287960 0.755 9.576 10.357 1.2356 -0.2181 -1.6671 7619TIP3 OH287961 5.968 4.355 2.294 0.2412 -0.1712 -0.6677 7619TIP3 H187962 5.988 4.286 2.230 0.3979 -0.6232 -0.1441 7619TIP3 H287963 5.928 4.308 2.367 -1.6619 0.5682 -1.1899 7620TIP3 OH287964 11.421 6.683 2.500 0.1290 -0.4003 -0.3865 7620TIP3 H187965 11.426 6.692 2.595 2.4362 -0.5579 -0.4405 7620TIP3 H287966 11.338 6.725 2.476 -0.1591 0.2670 1.6089 7621TIP3 OH287967 3.713 6.379 10.498 0.0871 -0.7331 -0.1174 7621TIP3 H187968 3.716 6.362 10.403 2.2010 0.6432 -0.3708 7621TIP3 H287969 3.799 6.416 10.518 -0.9743 0.7730 2.0160 7622TIP3 OH287970 8.547 0.612 13.922 -0.6983 -0.1208 0.4706 7622TIP3 H187971 8.600 0.568 13.989 -0.6301 -0.3630 0.2609 7622TIP3 H287972 8.490 0.543 13.888 -0.0091 -0.2616 -0.4490 7623TIP3 OH287973 11.276 2.326 2.823 0.5486 -0.4471 0.4546 7623TIP3 H187974 11.220 2.251 2.804 0.2591 -0.2037 0.3256 7623TIP3 H287975 11.269 2.381 2.745 0.9194 -0.3833 0.4661 7624TIP3 OH287976 2.934 10.367 3.181 0.3482 0.0166 -0.5956 7624TIP3 H187977 2.848 10.408 3.170 0.5786 0.0804 -2.4290 7624TIP3 H287978 2.992 10.440 3.203 0.3429 0.3579 -1.6559 7625TIP3 OH287979 3.470 10.068 8.832 -0.1038 0.5184 0.3633 7625TIP3 H187980 3.527 10.078 8.909 -0.0226 -0.8625 0.5038 7625TIP3 H287981 3.525 10.028 8.766 -0.1606 1.7555 -0.4694 7626TIP3 OH287982 3.660 8.931 10.807 0.4997 0.2308 -0.0667 7626TIP3 H187983 3.709 8.902 10.884 -0.5287 0.8938 0.8698 7626TIP3 H287984 3.570 8.904 10.825 0.2021 0.6267 -0.9338 7627TIP3 OH287985 3.332 3.621 12.135 -0.8698 -0.0151 0.2434 7627TIP3 H187986 3.352 3.528 12.137 -0.6590 0.0328 0.3178 7627TIP3 H287987 3.417 3.664 12.134 -0.9668 0.1696 -0.1103 7628TIP3 OH287988 6.567 5.483 13.196 -0.3030 -0.7730 -0.1083 7628TIP3 H187989 6.624 5.543 13.244 1.2476 -2.3101 0.0588 7628TIP3 H287990 6.627 5.421 13.155 -1.6277 -0.2539 -3.0894 7629TIP3 OH287991 6.298 4.460 2.132 0.5470 -0.5350 -0.2039 7629TIP3 H187992 6.292 4.382 2.188 2.7896 1.0345 2.4854 7629TIP3 H287993 6.207 4.489 2.123 -0.2820 -3.0728 -0.7995 7630TIP3 OH287994 11.955 11.228 13.391 -0.6289 -0.1422 -0.0177 7630TIP3 H187995 12.040 11.189 13.412 -1.0197 -0.8086 0.3454 7630TIP3 H287996 11.895 11.190 13.454 -1.5068 -0.9063 -1.2664 7631TIP3 OH287997 11.893 2.770 10.396 0.0442 -0.1970 -0.1108 7631TIP3 H187998 11.981 2.765 10.434 0.1569 -0.2639 -0.3720 7631TIP3 H287999 11.840 2.711 10.450 -0.2090 1.0085 1.0048 7632TIP3 OH288000 2.559 2.770 5.732 0.0162 0.5144 -0.3347 7632TIP3 H188001 2.524 2.850 5.692 0.7563 1.9910 1.7870 7632TIP3 H288002 2.626 2.740 5.671 0.4609 2.1400 -0.6895 7633TIP3 OH288003 4.255 5.050 3.039 0.1947 -0.0780 -0.3058 7633TIP3 H188004 4.250 5.146 3.042 1.4600 0.0008 0.4161 7633TIP3 H288005 4.174 5.021 3.081 -0.2469 0.6745 -0.6123 7634TIP3 OH288006 8.372 9.808 13.516 -0.1508 0.2712 -0.1502 7634TIP3 H188007 8.382 9.867 13.441 -0.6324 0.0496 -0.3915 7634TIP3 H288008 8.279 9.782 13.514 0.0313 -0.4077 0.0180 7635TIP3 OH288009 0.561 3.024 9.017 0.4402 0.1817 0.2866 7635TIP3 H188010 0.624 2.963 8.979 -0.4938 -0.9384 0.4745 7635TIP3 H288011 0.591 3.110 8.989 1.1049 -0.4475 -1.0131 7636TIP3 OH288012 5.193 9.040 13.600 -0.5567 0.3039 -0.2423 7636TIP3 H188013 5.269 8.995 13.637 0.6321 2.4669 0.1512 7636TIP3 H288014 5.181 9.116 13.657 -1.4324 1.3607 -1.7717 7637TIP3 OH288015 12.038 5.769 4.335 0.1284 0.3945 0.4334 7637TIP3 H188016 12.040 5.673 4.337 -2.3340 0.2878 2.9937 7637TIP3 H288017 12.038 5.795 4.428 -2.2926 2.7073 -0.0938 7638TIP3 OH288018 10.391 7.291 1.557 -0.1476 0.4285 0.3129 7638TIP3 H188019 10.353 7.237 1.488 0.6458 -0.6381 0.6877 7638TIP3 H288020 10.316 7.320 1.610 -0.5558 -0.6473 0.3420 7639TIP3 OH288021 11.959 11.634 12.146 0.4697 0.3896 -0.4877 7639TIP3 H188022 12.006 11.653 12.227 -0.1086 -0.8521 0.1692 7639TIP3 H288023 11.988 11.702 12.085 1.5407 0.8657 0.5053 7640TIP3 OH288024 10.722 8.662 10.807 -0.1320 -0.9845 0.8697 7640TIP3 H188025 10.643 8.608 10.804 -1.7736 1.2473 -2.0333 7640TIP3 H288026 10.780 8.624 10.741 0.7125 -1.8174 2.0508 7641TIP3 OH288027 7.478 4.352 1.262 1.0610 0.0047 0.5436 7641TIP3 H188028 7.556 4.388 1.220 1.0803 0.2082 0.7518 7641TIP3 H288029 7.435 4.302 1.193 1.0661 0.3744 0.2694 7642TIP3 OH288030 7.740 9.533 4.015 -0.5719 0.0712 -0.1719 7642TIP3 H188031 7.694 9.450 4.005 2.5749 -1.8037 -0.1290 7642TIP3 H288032 7.804 9.517 4.084 -1.0637 3.1648 1.1948 7643TIP3 OH288033 2.051 0.752 13.491 0.0030 -0.2163 0.7302 7643TIP3 H188034 2.069 0.692 13.563 1.5340 -1.9987 -1.0408 7643TIP3 H288035 1.961 0.731 13.465 -0.3916 0.1118 1.7960 7644TIP3 OH288036 3.487 6.416 10.256 0.0430 -0.5521 0.0159 7644TIP3 H188037 3.514 6.332 10.294 -1.0176 -1.9402 -2.1072 7644TIP3 H288038 3.394 6.422 10.278 0.2256 0.3790 0.6066 7645TIP3 OH288039 9.595 9.970 2.812 -0.3849 0.4270 -0.0697 7645TIP3 H188040 9.531 9.969 2.883 -0.6984 -1.1183 -0.3400 7645TIP3 H288041 9.656 10.040 2.835 -0.2856 -0.2592 1.9159 7646TIP3 OH288042 8.808 9.704 4.004 0.1017 -0.1048 0.3541 7646TIP3 H188043 8.755 9.781 3.985 -0.6963 -0.4349 1.1780 7646TIP3 H288044 8.886 9.738 4.048 -1.0851 0.1020 2.3604 7647TIP3 OH288045 4.416 5.655 3.998 -0.2706 -0.1231 -0.0202 7647TIP3 H188046 4.429 5.708 3.920 -1.1800 -0.1031 -0.1698 7647TIP3 H288047 4.447 5.710 4.070 0.0151 0.0893 -0.3021 7648TIP3 OH288048 5.114 4.233 14.100 -0.4076 -0.4131 0.2534 7648TIP3 H188049 5.019 4.229 14.087 -0.2553 -0.4339 -0.8714 7648TIP3 H288050 5.150 4.178 14.031 0.3359 -2.5590 2.2079 7649TIP3 OH288051 7.839 0.132 11.679 0.2721 -0.4364 -0.1467 7649TIP3 H188052 7.878 0.062 11.627 -0.3160 -0.1511 -0.9796 7649TIP3 H288053 7.868 0.114 11.769 1.7978 -0.5868 -0.6469 7650TIP3 OH288054 4.185 9.949 5.241 -0.6705 0.0951 0.1377 7650TIP3 H188055 4.123 9.979 5.175 -0.6691 0.7372 0.4175 7650TIP3 H288056 4.149 9.866 5.272 -1.1251 0.2114 -0.0643 7651TIP3 OH288057 12.005 4.904 4.807 0.2151 -0.5128 -0.1313 7651TIP3 H188058 12.087 4.868 4.842 -0.9456 -0.5571 2.8789 7651TIP3 H288059 12.017 4.999 4.810 0.8007 -0.5281 -1.5086 7652TIP3 OH288060 1.875 3.002 2.213 -0.0811 -0.9540 0.3021 7652TIP3 H188061 1.852 2.928 2.157 0.5277 -0.6245 -0.4158 7652TIP3 H288062 1.965 2.984 2.240 0.3792 -0.0951 -0.5671 7653TIP3 OH288063 0.937 1.973 13.610 0.2642 -0.0242 -0.1455 7653TIP3 H188064 1.021 1.974 13.655 1.5213 0.3597 -2.3659 7653TIP3 H288065 0.941 1.898 13.552 -0.4130 0.7088 -1.1718 7654TIP3 OH288066 2.289 1.095 12.187 -0.2220 -0.0581 0.2821 7654TIP3 H188067 2.226 1.022 12.181 0.3659 -0.7245 1.7533 7654TIP3 H288068 2.242 1.169 12.149 -0.8583 -1.1743 -1.2220 7655TIP3 OH288069 2.215 11.713 3.888 0.2101 0.0554 -0.2872 7655TIP3 H188070 2.161 11.759 3.953 -1.6236 -0.8939 -1.0751 7655TIP3 H288071 2.198 11.760 3.806 -0.4067 -1.0093 -0.7783 7656TIP3 OH288072 1.731 5.840 4.870 0.3147 0.0421 -0.0955 7656TIP3 H188073 1.749 5.768 4.930 -2.3609 1.3706 2.5731 7656TIP3 H288074 1.813 5.890 4.868 0.6739 -0.3762 2.0042 7657TIP3 OH288075 2.478 8.719 10.528 0.2260 -0.0192 -0.9664 7657TIP3 H188076 2.464 8.770 10.608 0.2044 -0.4019 -0.7249 7657TIP3 H288077 2.422 8.762 10.463 0.4219 0.4391 -0.8434 7658TIP3 OH288078 0.543 3.247 13.474 0.6085 -0.7733 0.1720 7658TIP3 H188079 0.578 3.300 13.402 -1.9203 -0.6019 -1.0307 7658TIP3 H288080 0.596 3.273 13.550 1.0661 1.6949 -0.8626 7659TIP3 OH288081 3.651 10.611 12.750 0.6872 0.0920 -0.1418 7659TIP3 H188082 3.654 10.517 12.764 0.6394 0.3769 2.2272 7659TIP3 H288083 3.559 10.635 12.766 0.5599 0.4860 -1.3500 7660TIP3 OH288084 6.200 3.882 13.210 0.6355 -0.1268 -0.5049 7660TIP3 H188085 6.218 3.799 13.166 0.4125 -0.4962 0.0876 7660TIP3 H288086 6.110 3.876 13.239 -0.4848 1.6075 -3.1953 7661TIP3 OH288087 6.128 7.035 12.937 -0.8109 -0.3950 -0.4226 7661TIP3 H188088 6.134 7.003 12.847 2.3857 1.2153 -0.9256 7661TIP3 H288089 6.091 7.123 12.928 0.0104 -0.0272 -0.2374 7662TIP3 OH288090 11.038 9.814 0.719 -0.2990 0.3651 -0.3302 7662TIP3 H188091 11.116 9.868 0.707 -1.2933 2.5374 2.0611 7662TIP3 H288092 10.965 9.872 0.697 -1.3448 -0.6677 0.3006 7663TIP3 OH288093 10.089 0.606 10.708 -0.0965 0.0409 0.6278 7663TIP3 H188094 9.994 0.590 10.707 0.2671 -2.5204 0.0031 7663TIP3 H288095 10.123 0.540 10.769 1.3315 0.5308 0.3848 7664TIP3 OH288096 5.373 9.098 11.592 0.6382 -0.3541 0.2237 7664TIP3 H188097 5.416 9.183 11.578 -1.1734 0.8038 1.2961 7664TIP3 H288098 5.289 9.106 11.549 0.7544 -1.9524 -0.3679 7665TIP3 OH288099 10.944 5.403 10.796 0.3634 -0.0212 -0.6979 7665TIP3 H188100 10.891 5.404 10.876 -0.7262 -0.1180 -1.4013 7665TIP3 H288101 10.929 5.489 10.756 -0.2171 -0.4781 -1.4999 7666TIP3 OH288102 5.723 1.016 4.820 0.4279 -0.2850 -0.3876 7666TIP3 H188103 5.743 0.925 4.844 1.6855 0.2016 0.4715 7666TIP3 H288104 5.672 1.049 4.893 -1.3653 -0.7228 -1.3864 7667TIP3 OH288105 11.763 8.917 8.426 -0.1462 -0.2706 -0.2924 7667TIP3 H188106 11.817 8.843 8.398 1.7441 1.1185 -0.4576 7667TIP3 H288107 11.822 8.971 8.479 -1.7936 0.5751 0.7537 7668TIP3 OH288108 7.910 6.829 9.252 -0.0085 -0.4087 0.3034 7668TIP3 H188109 7.952 6.785 9.327 -1.1601 -0.5924 0.8550 7668TIP3 H288110 7.912 6.765 9.182 0.7302 -0.3757 0.2867 7669TIP3 OH288111 8.308 10.882 13.067 -0.7221 -0.2416 0.8720 7669TIP3 H188112 8.309 10.973 13.094 1.3972 0.4393 -1.1419 7669TIP3 H288113 8.267 10.883 12.981 1.5626 -0.7195 -0.2975 7670TIP3 OH288114 6.736 2.533 10.338 0.5237 -0.2832 0.2279 7670TIP3 H188115 6.778 2.513 10.422 1.2433 -0.2382 -0.1218 7670TIP3 H288116 6.763 2.463 10.280 -0.0057 -0.3313 0.0356 7671TIP3 OH288117 11.202 7.178 0.862 0.0892 -0.3920 0.5313 7671TIP3 H188118 11.119 7.133 0.849 -1.1991 1.9902 -0.0298 7671TIP3 H288119 11.240 7.185 0.775 0.8661 -1.3863 0.7739 7672TIP3 OH288120 10.606 7.655 4.533 -0.5068 -0.0885 0.0100 7672TIP3 H188121 10.547 7.666 4.459 -0.3224 -1.3578 -0.3434 7672TIP3 H288122 10.693 7.647 4.493 -0.2002 0.7313 0.4670 7673TIP3 OH288123 9.300 10.343 9.715 0.4384 0.2028 -0.2793 7673TIP3 H188124 9.337 10.300 9.793 -1.6666 0.4322 0.9047 7673TIP3 H288125 9.327 10.434 9.724 -0.0861 0.2968 0.3685 7674TIP3 OH288126 6.573 7.207 0.632 -0.3215 -0.4419 0.1405 7674TIP3 H188127 6.541 7.165 0.712 0.5438 -0.1428 0.6590 7674TIP3 H288128 6.570 7.300 0.651 -1.0955 -0.3158 -0.5660 7675TIP3 OH288129 6.330 2.022 1.490 -0.3535 -0.1698 -0.1894 7675TIP3 H188130 6.382 2.068 1.556 -0.7010 -0.7624 0.5213 7675TIP3 H288131 6.244 2.065 1.493 -1.0898 -1.5937 1.3848 7676TIP3 OH288132 4.378 0.357 4.523 0.3095 -0.5394 -0.0228 7676TIP3 H188133 4.468 0.349 4.552 1.3322 0.3569 -2.6441 7676TIP3 H288134 4.358 0.272 4.483 -0.6094 -1.2804 1.8827 7677TIP3 OH288135 5.319 6.869 3.763 0.1407 -0.0516 0.3806 7677TIP3 H188136 5.382 6.941 3.757 0.9160 -0.6734 0.8592 7677TIP3 H288137 5.256 6.886 3.693 0.2496 1.1432 0.5503 7678TIP3 OH288138 4.145 6.030 0.790 -0.3939 0.4025 -0.4612 7678TIP3 H188139 4.061 6.072 0.805 -0.3876 0.2246 0.0658 7678TIP3 H288140 4.209 6.089 0.829 -0.4524 -0.4943 1.0627 7679TIP3 OH288141 11.970 10.630 0.402 0.4506 -0.1242 -0.1743 7679TIP3 H188142 11.876 10.624 0.414 0.6175 -1.7555 0.7363 7679TIP3 H288143 11.982 10.647 0.309 -0.7557 3.0067 0.1470 7680TIP3 OH288144 0.300 7.687 0.828 0.2762 0.3976 0.1867 7680TIP3 H188145 0.345 7.710 0.746 0.9876 0.1550 0.4954 7680TIP3 H288146 0.297 7.768 0.877 1.7539 0.1303 0.7927 7681TIP3 OH288147 3.674 1.718 5.693 0.2557 -0.1071 0.2251 7681TIP3 H188148 3.613 1.785 5.725 -2.1481 -1.1600 -1.8758 7681TIP3 H288149 3.715 1.758 5.616 1.0723 0.0028 0.7036 7682TIP3 OH288150 10.490 8.049 10.022 0.1995 -0.0673 -0.2161 7682TIP3 H188151 10.467 7.956 10.032 1.8686 -0.4180 0.6057 7682TIP3 H288152 10.468 8.089 10.106 0.1093 0.1553 -0.3427 7683TIP3 OH288153 8.627 6.357 0.553 -0.0225 0.1392 0.0007 7683TIP3 H188154 8.621 6.275 0.603 -0.1871 0.1208 -0.0499 7683TIP3 H288155 8.546 6.360 0.502 -0.6027 0.9414 0.9313 7684TIP3 OH288156 6.972 4.100 2.501 0.3088 -0.7660 -0.5532 7684TIP3 H188157 6.944 4.131 2.587 1.8929 0.4417 -0.4204 7684TIP3 H288158 6.894 4.061 2.462 -1.2793 1.5276 0.1608 7685TIP3 OH288159 1.835 0.906 10.927 -0.0240 -0.2786 -0.2803 7685TIP3 H188160 1.786 0.845 10.982 0.1520 0.7945 1.1195 7685TIP3 H288161 1.796 0.992 10.946 1.6582 0.4543 0.0496 7686TIP3 OH288162 5.976 7.386 5.724 0.4455 0.5953 0.4694 7686TIP3 H188163 5.956 7.467 5.676 -1.0231 1.3360 2.2197 7686TIP3 H288164 5.915 7.387 5.798 2.0273 -0.9385 1.8539 7687TIP3 OH288165 4.792 6.964 12.049 -0.0490 -0.0874 -0.1315 7687TIP3 H188166 4.847 6.908 11.994 1.2340 0.7998 0.2281 7687TIP3 H288167 4.770 6.909 12.124 2.4860 0.3184 0.9965 7688TIP3 OH288168 1.767 2.384 1.975 -0.0469 -0.4387 -0.0870 7688TIP3 H188169 1.677 2.378 2.008 0.1145 -1.0381 0.2633 7688TIP3 H288170 1.759 2.371 1.881 -0.1334 -2.7219 0.1799 7689TIP3 OH288171 6.150 8.902 11.376 -0.2876 -0.4488 -0.0937 7689TIP3 H188172 6.230 8.933 11.419 0.1659 -0.4348 -0.9308 7689TIP3 H288173 6.093 8.979 11.372 0.4505 0.0661 -1.2790 7690TIP3 OH288174 4.604 6.896 12.312 0.4939 0.3292 -0.8444 7690TIP3 H188175 4.564 6.936 12.235 -2.9137 1.3601 1.2417 7690TIP3 H288176 4.576 6.951 12.385 0.5539 -2.5408 1.5254 7691TIP3 OH288177 3.564 3.139 3.016 0.4535 -0.1330 0.4575 7691TIP3 H188178 3.527 3.164 3.101 2.0383 -0.7279 1.3507 7691TIP3 H288179 3.655 3.116 3.035 1.0468 0.3987 -1.5244 7692TIP3 OH288180 5.386 5.345 4.407 0.7839 0.1743 -0.2457 7692TIP3 H188181 5.394 5.432 4.445 0.4370 -0.6891 1.9221 7692TIP3 H288182 5.318 5.355 4.340 -0.3255 1.2869 0.9833 7693TIP3 OH288183 11.137 7.224 8.462 0.4306 0.2526 0.3530 7693TIP3 H188184 11.147 7.215 8.557 -1.3129 -0.5578 0.4868 7693TIP3 H288185 11.191 7.300 8.440 0.7286 0.5626 2.0147 7694TIP3 OH288186 7.482 5.523 11.199 0.2236 0.5539 0.3829 7694TIP3 H188187 7.434 5.528 11.116 1.0034 0.0396 -0.1093 7694TIP3 H288188 7.417 5.547 11.265 -0.0709 2.3278 -0.4916 7695TIP3 OH288189 8.087 9.392 2.023 0.3013 0.2640 0.3391 7695TIP3 H188190 8.117 9.420 1.937 -1.0551 0.8939 0.0544 7695TIP3 H288191 8.108 9.465 2.081 -0.2434 0.5083 0.2305 7696TIP3 OH288192 11.669 11.546 3.358 -0.0275 -0.3382 0.0285 7696TIP3 H188193 11.625 11.498 3.429 -0.2114 0.0055 0.1501 7696TIP3 H288194 11.621 11.629 3.352 -0.0053 -0.3583 -0.4899 7697TIP3 OH288195 9.344 4.566 12.112 0.4360 0.1836 -0.8682 7697TIP3 H188196 9.251 4.548 12.128 0.8958 -0.5622 1.4704 7697TIP3 H288197 9.387 4.540 12.194 2.7009 0.6033 -1.8556 7698TIP3 OH288198 9.114 7.499 3.286 -0.0152 0.1596 0.0590 7698TIP3 H188199 9.086 7.587 3.310 1.4110 0.4823 0.6244 7698TIP3 H288200 9.143 7.507 3.195 1.2805 0.5942 0.4826 7699TIP3 OH288201 6.757 7.591 12.100 0.1853 -0.0754 -0.8885 7699TIP3 H188202 6.775 7.500 12.123 -0.9285 -0.3361 -0.9701 7699TIP3 H288203 6.831 7.640 12.135 0.6384 -0.9818 -0.5598 7700TIP3 OH288204 3.681 0.404 4.376 -0.4767 0.1780 -0.3790 7700TIP3 H188205 3.600 0.359 4.400 0.2756 -1.0950 -0.1668 7700TIP3 H288206 3.662 0.496 4.394 -1.2703 -0.2858 1.4430 7701TIP3 OH288207 10.104 8.779 3.013 0.4579 -0.5011 -0.0867 7701TIP3 H188208 10.095 8.859 3.064 3.5102 0.2463 -0.5644 7701TIP3 H288209 10.076 8.710 3.072 1.2335 0.5929 1.6197 7702TIP3 OH288210 10.947 10.194 1.973 -0.0595 -0.1273 -1.3800 7702TIP3 H188211 10.920 10.110 1.936 0.8035 -0.7390 -0.6563 7702TIP3 H288212 10.890 10.206 2.049 -0.8711 0.4513 -2.0542 7703TIP3 OH288213 2.381 11.876 3.306 0.9088 0.3164 0.0550 7703TIP3 H188214 2.306 11.934 3.290 0.6594 -0.7527 -3.8749 7703TIP3 H288215 2.446 11.932 3.348 -0.1282 2.8890 -1.5140 7704TIP3 OH288216 10.590 1.369 2.774 0.3140 0.2277 -0.0622 7704TIP3 H188217 10.540 1.427 2.716 0.3827 0.5589 0.2063 7704TIP3 H288218 10.672 1.353 2.727 0.1013 -0.0323 -0.3471 7705TIP3 OH288219 7.651 11.434 0.437 -0.5729 0.0601 0.2430 7705TIP3 H188220 7.652 11.414 0.343 0.1231 -0.0217 0.2680 7705TIP3 H288221 7.643 11.530 0.440 1.6816 0.3047 0.0558 7706TIP3 OH288222 7.912 1.631 4.121 -0.4776 0.0957 -0.3428 7706TIP3 H188223 7.869 1.553 4.085 1.9894 -1.5619 0.0316 7706TIP3 H288224 7.962 1.667 4.048 1.3087 -0.8961 0.3301 7707TIP3 OH288225 5.519 4.875 2.732 0.2905 0.6344 -0.3467 7707TIP3 H188226 5.573 4.840 2.802 -1.5926 -0.2930 0.7220 7707TIP3 H288227 5.455 4.931 2.777 -0.6819 0.3707 -1.3448 7708TIP3 OH288228 10.282 3.056 0.052 0.0085 0.3640 -0.0108 7708TIP3 H188229 10.369 3.017 0.057 0.0719 0.3724 -0.9316 7708TIP3 H288230 10.249 3.053 0.142 0.2112 -1.3146 0.0214 7709TIP3 OH288231 8.411 6.989 10.523 -0.2417 0.3073 -0.0228 7709TIP3 H188232 8.368 6.943 10.596 -0.0181 -0.8866 -0.6086 7709TIP3 H288233 8.482 7.039 10.565 0.9495 -1.6672 0.4683 7710TIP3 OH288234 2.581 1.282 2.593 -0.3571 -0.3238 -0.3788 7710TIP3 H188235 2.646 1.223 2.632 -0.0930 0.1877 -0.0287 7710TIP3 H288236 2.559 1.343 2.664 -1.8998 -1.0377 -0.2013 7711TIP3 OH288237 1.409 10.486 0.229 0.0064 -0.3447 -0.1075 7711TIP3 H188238 1.406 10.581 0.237 2.0160 -0.2338 -0.0854 7711TIP3 H288239 1.318 10.460 0.213 -0.7604 1.4598 0.9982 7712TIP3 OH288240 0.920 9.689 10.271 0.2262 0.3449 -0.2050 7712TIP3 H188241 1.011 9.719 10.280 0.1174 0.5733 0.1240 7712TIP3 H288242 0.872 9.765 10.240 -0.3535 1.0165 2.1099 7713TIP3 OH288243 8.605 7.898 13.370 0.2786 -0.0603 -0.3527 7713TIP3 H188244 8.538 7.919 13.435 0.7192 1.4147 -0.3320 7713TIP3 H288245 8.685 7.938 13.405 0.7639 -0.2003 -1.2697 7714TIP3 OH288246 5.518 9.517 9.809 -0.5062 0.2941 -0.0071 7714TIP3 H188247 5.452 9.463 9.765 -1.5076 -0.8735 2.7454 7714TIP3 H288248 5.600 9.469 9.796 -1.0936 -0.9986 0.8993 7715TIP3 OH288249 0.399 11.817 0.073 0.2398 -0.2876 -0.6583 7715TIP3 H188250 0.370 11.901 0.037 1.7647 1.5670 2.0746 7715TIP3 H288251 0.495 11.822 0.073 0.3874 -2.2711 -0.8989 7716TIP3 OH288252 8.106 10.508 4.820 0.0036 -0.2769 -0.2174 7716TIP3 H188253 8.129 10.482 4.731 -2.8672 -1.0438 -0.8173 7716TIP3 H288254 8.108 10.604 4.819 -1.3877 -0.2397 -1.5355 7717TIP3 OH288255 12.123 9.680 12.711 -0.3886 -0.0513 -0.7765 7717TIP3 H188256 12.159 9.710 12.628 -1.1585 -0.1857 -1.1707 7717TIP3 H288257 12.114 9.585 12.701 0.1857 -0.1685 -0.2690 7718TIP3 OH288258 1.453 0.050 4.091 0.5384 0.2929 0.2012 7718TIP3 H188259 1.404 0.048 4.173 1.1702 0.5216 0.5904 7718TIP3 H288260 1.497 12.226 4.087 -1.1024 -0.5612 -0.9209 7719TIP3 OH288261 5.385 3.786 3.179 -0.0391 0.7965 0.5584 7719TIP3 H188262 5.312 3.848 3.171 -0.5978 0.1913 0.8857 7719TIP3 H288263 5.348 3.711 3.226 1.1899 1.0927 2.0385 7720TIP3 OH288264 11.691 10.626 9.116 0.0578 0.3847 0.1109 7720TIP3 H188265 11.783 10.607 9.132 -0.0058 0.4020 0.4914 7720TIP3 H288266 11.668 10.572 9.040 0.3528 0.3063 0.0778 7721TIP3 OH288267 9.166 11.132 13.811 0.2295 0.1566 0.0333 7721TIP3 H188268 9.194 11.076 13.739 -2.1080 -0.9024 -0.1337 7721TIP3 H288269 9.107 11.195 13.771 -3.5552 -2.2756 1.2401 7722TIP3 OH288270 10.452 7.273 12.277 -0.0466 -0.3417 -0.4960 7722TIP3 H188271 10.360 7.276 12.251 -0.1110 1.8048 -0.2417 7722TIP3 H288272 10.451 7.271 12.372 0.0828 1.8845 -0.3837 7723TIP3 OH288273 2.722 1.523 13.112 0.8798 0.2068 -0.0506 7723TIP3 H188274 2.632 1.532 13.142 0.8169 0.4270 -0.3057 7723TIP3 H288275 2.747 1.610 13.083 1.5376 0.3902 1.0201 7724TIP3 OH288276 6.661 2.204 2.310 0.5424 0.0163 0.1278 7724TIP3 H188277 6.740 2.156 2.285 0.8215 0.0804 0.8714 7724TIP3 H288278 6.690 2.262 2.380 -0.0988 0.2656 0.1851 7725TIP3 OH288279 9.011 7.295 13.000 -0.0285 -0.6155 0.4906 7725TIP3 H188280 8.974 7.207 13.002 -1.6589 0.0320 0.3573 7725TIP3 H288281 9.057 7.303 13.084 -0.3013 -1.4202 0.7274 7726TIP3 OH288282 11.320 7.305 12.952 0.4852 -0.4011 -0.8513 7726TIP3 H188283 11.230 7.339 12.952 0.8149 1.0212 2.9986 7726TIP3 H288284 11.365 7.358 12.886 -1.6718 -2.2037 -4.0232 7727TIP3 OH288285 7.874 0.378 4.537 -0.2143 -0.0876 0.1795 7727TIP3 H188286 7.933 0.448 4.507 0.1255 -0.6055 -0.3879 7727TIP3 H288287 7.929 0.300 4.539 -0.6733 -0.4079 0.4899 7728TIP3 OH288288 6.121 8.070 2.550 0.0240 -0.2850 0.3892 7728TIP3 H188289 6.135 8.163 2.530 -1.1855 -0.6058 -2.5733 7728TIP3 H288290 6.195 8.026 2.508 -0.5999 -0.7736 -0.2173 7729TIP3 OH288291 7.664 7.216 10.101 0.2550 0.3895 0.4428 7729TIP3 H188292 7.604 7.288 10.084 0.8107 0.9510 0.8066 7729TIP3 H288293 7.668 7.168 10.018 -1.5581 -0.3388 0.7348 7730TIP3 OH288294 6.618 9.461 3.855 -0.1173 -0.2123 0.4988 7730TIP3 H188295 6.695 9.412 3.883 0.0860 0.4245 1.0918 7730TIP3 H288296 6.547 9.397 3.853 0.6755 -1.0991 -1.3084 7731TIP3 OH288297 9.466 4.456 2.200 -0.7640 0.5873 0.4745 7731TIP3 H188298 9.551 4.412 2.196 0.4582 2.7754 0.5652 7731TIP3 H288299 9.453 4.491 2.112 -1.8870 -0.2163 0.3003 7732TIP3 OH288300 11.033 12.196 1.634 0.5979 -0.3149 -0.0890 7732TIP3 H188301 11.000 0.001 1.695 -0.0427 -0.7802 0.0799 7732TIP3 H288302 11.089 12.245 1.574 -0.3215 0.4940 -0.3216 7733TIP3 OH288303 3.082 7.057 11.548 -0.2976 -0.1298 0.7050 7733TIP3 H188304 3.025 7.003 11.601 -1.9715 0.7564 -0.1181 7733TIP3 H288305 3.073 7.023 11.459 -0.3761 0.6785 0.3912 7734TIP3 OH288306 1.514 0.092 3.720 -0.0554 0.4318 0.1726 7734TIP3 H188307 1.503 0.159 3.653 -1.7312 -0.7694 -0.8497 7734TIP3 H288308 1.579 0.032 3.684 0.5447 0.8476 0.5470 7735TIP3 OH288309 8.737 4.690 12.908 0.0219 0.1416 0.3831 7735TIP3 H188310 8.813 4.635 12.891 0.3332 1.2897 -2.4505 7735TIP3 H288311 8.773 4.767 12.953 0.4350 0.3472 -0.2871 7736TIP3 OH288312 8.952 7.622 3.556 -0.0881 0.1431 0.0487 7736TIP3 H188313 9.011 7.569 3.611 0.1944 0.9184 0.5069 7736TIP3 H288314 9.010 7.670 3.497 -0.3864 -0.5950 -0.8738 7737TIP3 OH288315 10.128 2.917 13.130 -0.0633 0.2480 0.7095 7737TIP3 H188316 10.061 2.974 13.168 0.2851 2.5346 -1.8261 7737TIP3 H288317 10.200 2.976 13.108 1.6797 -1.7120 0.8182 7738TIP3 OH288318 7.497 11.073 1.139 0.2597 0.1479 0.3789 7738TIP3 H188319 7.472 11.102 1.051 2.2606 2.0541 0.3625 7738TIP3 H288320 7.416 11.036 1.175 -1.6685 2.7740 -0.8738 7739TIP3 OH288321 11.556 8.535 12.429 -0.2999 0.2799 0.0244 7739TIP3 H188322 11.582 8.449 12.394 1.1951 0.2012 1.2369 7739TIP3 H288323 11.617 8.551 12.501 -1.4136 1.7694 0.6830 7740TIP3 OH288324 9.859 4.540 2.817 0.0077 -0.6731 0.3462 7740TIP3 H188325 9.791 4.484 2.855 0.6431 0.3167 3.1573 7740TIP3 H288326 9.832 4.629 2.838 2.2965 -0.2652 1.9281 7741TIP3 OH288327 6.837 5.507 0.185 0.4048 0.2908 -0.5387 7741TIP3 H188328 6.790 5.455 0.250 -0.4605 -0.2395 -1.5498 7741TIP3 H288329 6.858 5.589 0.229 -1.1842 0.4054 0.0627 7742TIP3 OH288330 6.765 6.462 11.580 -0.4246 -0.7518 0.2868 7742TIP3 H188331 6.718 6.538 11.547 0.9280 0.3987 0.8546 7742TIP3 H288332 6.700 6.393 11.585 -1.7379 0.4114 -0.1283 7743TIP3 OH288333 0.255 10.276 11.859 -0.6904 0.0423 0.2883 7743TIP3 H188334 0.295 10.228 11.787 -1.8547 -0.4770 -0.0274 7743TIP3 H288335 0.278 10.226 11.937 -2.0831 -1.2046 -0.0588 7744TIP3 OH288336 0.923 8.410 3.423 0.1183 -0.5635 0.0803 7744TIP3 H188337 0.927 8.434 3.516 1.5543 0.2348 -0.1536 7744TIP3 H288338 0.974 8.329 3.418 0.6999 -0.1871 -0.1255 7745TIP3 OH288339 3.259 2.933 13.497 0.2553 0.7770 -0.2336 7745TIP3 H188340 3.222 2.926 13.409 -1.3881 -0.7041 0.5160 7745TIP3 H288341 3.349 2.900 13.487 -0.0186 0.2885 -1.3048 7746TIP3 OH288342 5.652 3.207 13.091 0.1023 0.2865 0.2913 7746TIP3 H188343 5.698 3.129 13.122 0.9988 0.7102 0.0588 7746TIP3 H288344 5.671 3.274 13.156 0.1741 0.5818 -0.0296 7747TIP3 OH288345 8.928 8.485 11.638 -0.3310 0.0307 0.4573 7747TIP3 H188346 8.860 8.429 11.674 0.1004 -0.0443 1.1772 7747TIP3 H288347 9.003 8.474 11.697 0.0604 0.6771 0.1024 7748TIP3 OH288348 6.644 8.659 13.315 0.1959 -0.3218 0.3260 7748TIP3 H188349 6.644 8.739 13.263 0.8657 -0.2021 0.4939 7748TIP3 H288350 6.632 8.688 13.405 1.8712 -0.2615 0.5585 7749TIP3 OH288351 4.318 3.837 12.427 -0.2408 -0.1659 0.1332 7749TIP3 H188352 4.398 3.886 12.445 1.0973 -1.8438 -0.9129 7749TIP3 H288353 4.266 3.895 12.370 -1.2222 2.1639 3.1494 7750TIP3 OH288354 6.834 8.995 3.260 0.0389 -0.0732 0.0202 7750TIP3 H188355 6.893 9.038 3.322 -0.1904 0.2387 0.0207 7750TIP3 H288356 6.747 9.027 3.283 -0.3991 -1.9629 1.2593 7751TIP3 OH288357 5.731 11.375 12.250 -0.5487 -0.1831 0.2511 7751TIP3 H188358 5.741 11.402 12.342 0.9568 0.9572 -0.2137 7751TIP3 H288359 5.650 11.325 12.249 -0.9091 0.2875 2.0977 7752TIP3 OH288360 4.191 1.934 1.978 0.8473 -0.3876 -0.2452 7752TIP3 H188361 4.107 1.913 2.019 1.6380 -0.9083 1.1507 7752TIP3 H288362 4.201 1.868 1.909 0.0277 -0.1971 -0.5582 7753TIP3 OH288363 3.404 6.663 1.549 -0.0284 -0.5565 -0.2747 7753TIP3 H188364 3.364 6.750 1.549 -1.1270 -1.0304 1.0475 7753TIP3 H288365 3.337 6.606 1.512 -0.9203 -1.4662 2.5147 7754TIP3 OH288366 5.185 7.829 2.695 -0.5515 0.0564 0.4886 7754TIP3 H188367 5.174 7.740 2.726 1.1334 0.3253 2.0452 7754TIP3 H288368 5.226 7.820 2.609 1.0009 -0.6917 1.2724 7755TIP3 OH288369 2.599 7.179 14.173 0.4788 -0.2771 0.4211 7755TIP3 H188370 2.567 7.177 0.030 1.3904 0.4130 0.7809 7755TIP3 H288371 2.657 7.104 14.166 1.2370 0.2650 0.7486 7756TIP3 OH288372 1.240 11.507 1.251 0.0656 -0.0474 0.0469 7756TIP3 H188373 1.272 11.431 1.203 -0.0817 1.1805 -2.1489 7756TIP3 H288374 1.317 11.561 1.265 -0.0793 0.1348 0.1450 7757TIP3 OH288375 0.122 9.214 5.393 0.8470 -0.1193 0.0706 7757TIP3 H188376 0.048 9.222 5.332 0.8469 -1.4304 -0.1359 7757TIP3 H288377 0.175 9.292 5.377 -1.1308 1.5604 1.1528 7758TIP3 OH288378 11.723 11.895 9.858 -0.0230 -0.1137 0.1165 7758TIP3 H188379 11.789 11.827 9.877 1.6210 1.3794 0.0088 7758TIP3 H288380 11.704 11.884 9.765 -0.9354 -1.3777 0.4273 7759TIP3 OH288381 9.173 2.731 13.822 -0.5081 0.0842 0.0543 7759TIP3 H188382 9.165 2.732 13.917 -1.0675 -1.9391 0.0753 7759TIP3 H288383 9.092 2.688 13.792 -0.8571 1.6887 -1.4174 7760TIP3 OH288384 1.195 5.479 8.901 0.8842 0.6179 0.2768 7760TIP3 H188385 1.257 5.509 8.967 0.8028 1.6990 -0.1226 7760TIP3 H288386 1.166 5.393 8.932 2.5756 0.0965 0.4685 7761TIP3 OH288387 9.430 0.861 3.184 0.4104 0.1296 -0.0990 7761TIP3 H188388 9.356 0.815 3.146 0.4704 -0.5395 0.5826 7761TIP3 H288389 9.469 0.908 3.110 -1.2887 1.3335 -0.2899 7762TIP3 OH288390 6.456 0.725 13.238 0.4930 -0.2279 0.1336 7762TIP3 H188391 6.524 0.681 13.289 -1.1359 -0.6023 2.1250 7762TIP3 H288392 6.403 0.654 13.202 -0.9116 -0.0099 1.6223 7763TIP3 OH288393 11.592 4.767 11.503 -0.3443 -0.3353 0.0426 7763TIP3 H188394 11.517 4.773 11.563 -1.2648 0.4556 -1.1330 7763TIP3 H288395 11.585 4.845 11.448 0.0117 -1.4126 -1.6064 7764TIP3 OH288396 11.235 10.547 0.422 -0.1397 -0.4984 -0.1090 7764TIP3 H188397 11.181 10.531 0.345 -0.8624 1.5744 -0.0930 7764TIP3 H288398 11.278 10.631 0.405 0.8316 -0.7017 1.1349 7765TIP3 OH288399 3.852 2.857 3.343 0.7760 -0.2479 0.4684 7765TIP3 H188400 3.831 2.766 3.322 1.1424 -0.7987 2.3010 7765TIP3 H288401 3.947 2.863 3.333 0.7065 0.0477 -0.0370 7766TIP3 OH288402 1.626 5.644 10.014 -0.0834 0.1275 0.0018 7766TIP3 H188403 1.624 5.661 9.919 0.3124 -0.2805 -0.0840 7766TIP3 H288404 1.716 5.665 10.040 -0.0955 -0.0879 0.2219 7767TIP3 OH288405 10.560 4.878 13.662 0.0130 0.0466 -0.2231 7767TIP3 H188406 10.500 4.951 13.646 -0.1416 0.1997 0.9104 7767TIP3 H288407 10.641 4.920 13.690 0.7883 -0.1489 -2.0808 7768TIP3 OH288408 7.270 8.897 13.423 0.0203 -0.0680 0.2015 7768TIP3 H188409 7.309 8.811 13.407 1.1615 0.4378 0.1567 7768TIP3 H288410 7.184 8.878 13.460 0.6179 -1.2230 1.0684 7769TIP3 OH288411 1.322 1.491 0.939 0.2479 -0.0310 0.1687 7769TIP3 H188412 1.310 1.486 1.034 0.1116 -1.3061 0.1047 7769TIP3 H288413 1.360 1.577 0.924 2.2297 -0.5750 1.5891 7770TIP3 OH288414 0.988 4.215 9.412 0.4307 -0.6109 -0.1504 7770TIP3 H188415 0.911 4.235 9.359 -0.6583 -1.9243 0.8903 7770TIP3 H288416 1.046 4.167 9.353 0.3147 0.0647 -0.8322 7771TIP3 OH288417 3.097 10.910 12.362 0.6050 0.7542 -0.2449 7771TIP3 H188418 3.144 10.963 12.297 2.1540 -0.6282 -0.3243 7771TIP3 H288419 3.135 10.937 12.446 1.6815 -0.4306 -0.3169 7772TIP3 OH288420 6.858 7.631 8.945 0.0250 -0.3476 -0.0169 7772TIP3 H188421 6.837 7.724 8.949 -2.4809 -0.8506 0.0580 7772TIP3 H288422 6.773 7.588 8.936 0.9918 -2.6998 1.2577 7773TIP3 OH288423 5.216 10.080 10.126 0.0871 -0.1511 0.0424 7773TIP3 H188424 5.308 10.072 10.153 0.1560 -0.9469 -0.4015 7773TIP3 H288425 5.220 10.086 10.030 -0.2894 0.4492 0.0618 7774TIP3 OH288426 10.713 1.680 3.030 -0.1721 -0.0427 -0.4621 7774TIP3 H188427 10.759 1.732 3.096 0.0210 -1.5604 0.6680 7774TIP3 H288428 10.771 1.606 3.013 -1.1091 -0.7225 -0.8150 7775TIP3 OH288429 12.167 4.351 9.629 0.6155 0.3368 0.0208 7775TIP3 H188430 12.117 4.339 9.549 1.2658 1.1259 -0.5192 7775TIP3 H288431 12.100 4.354 9.698 0.0804 -0.7255 -0.4310 7776TIP3 OH288432 1.653 3.107 0.032 0.0591 0.1635 -0.4739 7776TIP3 H188433 1.629 3.066 0.115 -0.4278 2.1101 0.4067 7776TIP3 H288434 1.579 3.092 14.208 -0.9477 1.3688 0.4489 7777TIP3 OH288435 3.638 7.546 13.450 -0.0457 0.4959 -0.1233 7777TIP3 H188436 3.627 7.521 13.358 1.1833 -0.3829 -0.0682 7777TIP3 H288437 3.654 7.640 13.448 1.4149 0.2638 -0.9876 7778TIP3 OH288438 5.404 11.220 0.728 -0.1314 0.0755 0.0695 7778TIP3 H188439 5.421 11.206 0.821 0.6295 -0.3525 -0.1309 7778TIP3 H288440 5.374 11.135 0.695 -1.5153 0.5067 0.1509 7779TIP3 OH288441 5.049 10.654 12.574 -0.0382 -0.3837 0.2323 7779TIP3 H188442 5.091 10.617 12.497 1.1219 -1.0736 1.1671 7779TIP3 H288443 5.121 10.687 12.628 -0.9163 1.6736 0.2623 7780TIP3 OH288444 9.777 1.174 10.301 0.6388 -0.0162 0.3410 7780TIP3 H188445 9.741 1.109 10.360 0.8057 0.6288 1.1678 7780TIP3 H288446 9.708 1.240 10.292 1.7281 1.5624 2.4442 7781TIP3 OH288447 6.516 1.944 11.884 0.1040 0.5956 -0.1003 7781TIP3 H188448 6.600 1.976 11.851 -0.4296 0.6143 -1.5223 7781TIP3 H288449 6.528 1.850 11.894 0.1105 0.4914 -0.9711 7782TIP3 OH288450 10.948 7.433 12.340 0.2492 0.0163 -0.2560 7782TIP3 H188451 11.014 7.398 12.280 2.3622 2.7884 0.2124 7782TIP3 H288452 10.999 7.483 12.404 -2.2257 0.7816 1.2578 7783TIP3 OH288453 8.515 8.240 10.437 -0.1640 0.2594 -0.1766 7783TIP3 H188454 8.506 8.248 10.342 -0.7656 0.7918 -0.0811 7783TIP3 H288455 8.559 8.320 10.464 0.0539 0.0839 -0.0152 7784TIP3 OH288456 7.274 11.787 10.288 0.2410 0.1056 -0.3014 7784TIP3 H188457 7.258 11.845 10.362 1.4476 -0.4026 0.3901 7784TIP3 H288458 7.240 11.702 10.317 0.6172 -0.0679 -0.3657 7785TIP3 OH288459 10.621 11.145 13.933 -0.1374 0.0989 -0.0571 7785TIP3 H188460 10.595 11.154 13.841 -1.0667 -2.4038 -0.0993 7785TIP3 H288461 10.570 11.212 13.979 -2.0631 -0.6754 -0.9679 7786TIP3 OH288462 6.210 3.561 12.663 -0.0432 -0.9651 0.1144 7786TIP3 H188463 6.145 3.626 12.692 0.8319 -0.0521 0.0923 7786TIP3 H288464 6.179 3.479 12.701 -1.8221 -0.7809 -0.8347 7787TIP3 OH288465 4.327 10.478 4.012 0.7296 0.0826 0.2837 7787TIP3 H188466 4.313 10.394 3.969 -2.3114 0.7223 -0.1868 7787TIP3 H288467 4.284 10.541 3.955 1.2523 1.7072 1.6057 7788TIP3 OH288468 3.041 8.252 12.793 0.5526 -0.0881 0.0759 7788TIP3 H188469 3.040 8.192 12.867 -1.0594 -0.9975 -0.6393 7788TIP3 H288470 2.949 8.264 12.770 0.9729 0.8216 -1.2555 7789TIP3 OH288471 10.217 6.172 9.081 0.3524 0.0802 -1.1907 7789TIP3 H188472 10.229 6.085 9.043 3.4554 -1.0478 1.7777 7789TIP3 H288473 10.300 6.190 9.126 -0.9469 3.6638 0.1413 7790TIP3 OH288474 7.685 0.998 12.377 0.4252 0.2274 0.5261 7790TIP3 H188475 7.724 0.979 12.292 1.1679 -0.9880 1.1166 7790TIP3 H288476 7.615 1.061 12.358 -0.1857 -0.8949 -1.1462 7791TIP3 OH288477 4.568 3.154 9.908 0.4019 0.6062 -0.2618 7791TIP3 H188478 4.656 3.140 9.874 0.4632 -0.1890 0.2053 7791TIP3 H288479 4.552 3.080 9.966 -1.0242 0.0900 -1.2472 7792TIP3 OH288480 2.412 1.350 12.157 -0.5592 0.2264 -0.7461 7792TIP3 H188481 2.394 1.330 12.065 0.7820 -0.3872 -0.8916 7792TIP3 H288482 2.471 1.281 12.186 -3.4873 -1.5274 1.5771 7793TIP3 OH288483 8.729 8.072 10.068 0.0478 0.5568 0.1547 7793TIP3 H188484 8.701 8.029 10.149 0.5136 -0.0338 0.0109 7793TIP3 H288485 8.752 8.000 10.010 0.5989 0.9969 -0.1810 7794TIP3 OH288486 7.662 10.946 2.913 -0.5292 -0.2975 -0.2310 7794TIP3 H188487 7.667 10.974 3.004 0.5595 -0.9579 -0.0611 7794TIP3 H288488 7.650 11.027 2.863 2.4821 0.5463 0.2326 7795TIP3 OH288489 3.186 11.732 2.914 -0.4047 -0.0193 -0.6284 7795TIP3 H188490 3.250 11.760 2.849 -0.1222 0.3224 -0.2123 7795TIP3 H288491 3.235 11.730 2.996 -1.2124 1.4838 -0.0761 7796TIP3 OH288492 5.423 0.230 5.565 -0.2350 0.0689 0.4899 7796TIP3 H188493 5.418 0.145 5.520 -2.2829 0.2719 0.2377 7796TIP3 H288494 5.483 0.215 5.638 -1.5583 -1.9888 1.2253 7797TIP3 OH288495 3.865 2.517 0.657 -0.3369 0.0528 0.8852 7797TIP3 H188496 3.929 2.568 0.607 1.6108 -2.6657 0.3232 7797TIP3 H288497 3.824 2.460 0.593 -1.2218 -0.2462 1.6936 7798TIP3 OH288498 5.730 6.077 1.573 0.4740 0.8798 0.4205 7798TIP3 H188499 5.731 6.064 1.478 0.8909 0.5304 0.4682 7798TIP3 H288500 5.640 6.059 1.599 0.9010 -1.6836 0.4284 7799TIP3 OH288501 9.576 0.671 4.037 -0.2116 -0.0187 -0.1726 7799TIP3 H188502 9.651 0.617 4.063 2.2546 2.3378 -1.8659 7799TIP3 H288503 9.571 0.739 4.104 0.2205 0.7561 -0.9183 7800TIP3 OH288504 10.494 4.408 0.432 -0.5367 0.4428 -0.3374 7800TIP3 H188505 10.520 4.392 0.523 -0.1429 -1.6785 -0.7657 7800TIP3 H288506 10.518 4.500 0.416 -0.6615 0.8713 1.6893 7801TIP3 OH288507 6.800 4.958 4.733 0.5711 -0.0137 0.8615 7801TIP3 H188508 6.755 4.983 4.652 0.6598 -0.7001 0.6015 7801TIP3 H288509 6.731 4.921 4.788 0.4808 0.5979 1.1677 7802TIP3 OH288510 6.405 9.074 5.222 0.6899 -0.2908 0.0894 7802TIP3 H188511 6.497 9.092 5.204 0.8262 0.0981 1.1354 7802TIP3 H288512 6.394 9.095 5.315 -0.1598 -1.5028 0.2854 7803TIP3 OH288513 4.003 1.854 12.779 0.3509 0.1511 -0.8340 7803TIP3 H188514 3.919 1.836 12.737 1.2036 0.9821 -3.0084 7803TIP3 H288515 4.015 1.781 12.840 -0.4778 -1.6975 -2.7615 7804TIP3 OH288516 9.719 0.301 11.833 0.9362 -0.3304 -0.3452 7804TIP3 H188517 9.729 0.396 11.825 -0.8267 0.0853 1.3554 7804TIP3 H288518 9.799 0.264 11.797 1.9257 1.8351 -0.4879 7805TIP3 OH288519 10.389 4.278 1.338 0.1982 0.5369 0.0942 7805TIP3 H188520 10.338 4.198 1.351 1.6316 -0.3788 0.3217 7805TIP3 H288521 10.333 4.334 1.285 -1.1663 -0.2816 0.6191 7806TIP3 OH288522 10.093 9.754 9.426 -0.1067 0.3563 0.0726 7806TIP3 H188523 10.100 9.849 9.433 -1.0867 0.6520 -2.1368 7806TIP3 H288524 10.096 9.736 9.331 0.7728 -1.8807 0.4438 7807TIP3 OH288525 0.524 12.009 9.171 0.0067 -0.6995 0.2903 7807TIP3 H188526 0.546 12.016 9.264 0.1257 2.1634 0.1320 7807TIP3 H288527 0.569 11.930 9.142 2.5933 0.0121 2.0139 7808TIP3 OH288528 1.938 4.279 0.973 0.1141 0.6947 -0.5715 7808TIP3 H188529 1.957 4.252 0.883 1.1012 1.0059 -0.4665 7808TIP3 H288530 2.019 4.319 1.004 0.0594 -0.1256 0.7330 7809TIP3 OH288531 10.633 5.181 10.014 0.0864 -0.2341 -0.3487 7809TIP3 H188532 10.657 5.122 10.085 -1.0177 -0.9253 -0.5262 7809TIP3 H288533 10.539 5.194 10.024 0.3008 1.5410 -0.3041 7810TIP3 OH288534 9.753 1.103 11.373 -0.5996 0.0597 0.1881 7810TIP3 H188535 9.711 1.107 11.287 2.3840 0.2190 -1.3745 7810TIP3 H288536 9.699 1.159 11.429 -1.3141 1.9057 -2.1904 7811TIP3 OH288537 8.528 11.485 12.637 -0.1531 0.7260 -0.3870 7811TIP3 H188538 8.563 11.402 12.604 -1.3531 -0.7088 1.7073 7811TIP3 H288539 8.455 11.505 12.579 -1.3883 -1.0214 0.5134 7812TIP3 OH288540 11.595 1.284 3.546 -0.2923 -0.1417 0.3714 7812TIP3 H188541 11.582 1.196 3.582 -0.3252 -0.6475 -0.8313 7812TIP3 H288542 11.667 1.321 3.598 -1.6635 -0.0490 2.3033 7813TIP3 OH288543 9.068 11.389 12.014 0.2995 -0.0102 -0.1363 7813TIP3 H188544 9.115 11.320 12.060 1.8350 1.2170 0.2231 7813TIP3 H288545 9.059 11.459 12.079 -0.3587 0.5167 -0.7755 7814TIP3 OH288546 4.272 12.132 4.859 0.6023 -0.1331 0.2378 7814TIP3 H188547 4.215 12.185 4.804 0.7520 -0.5501 -0.3265 7814TIP3 H288548 4.341 12.192 4.887 -0.5777 0.6066 1.6591 7815TIP3 OH288549 11.040 7.452 13.495 -0.5524 -0.3652 -0.1639 7815TIP3 H188550 11.131 7.479 13.506 -0.4381 -0.8004 -0.0118 7815TIP3 H288551 11.023 7.394 13.569 -1.4088 0.8663 0.6370 7816TIP3 OH288552 3.363 7.266 10.892 0.0912 0.5386 0.4983 7816TIP3 H188553 3.451 7.282 10.858 -1.0030 0.4685 -2.7381 7816TIP3 H288554 3.315 7.347 10.874 -1.0378 -0.1693 0.2141 7817TIP3 OH288555 0.271 4.738 0.882 0.2596 -0.1168 0.5233 7817TIP3 H188556 0.323 4.818 0.885 0.2735 0.1118 -2.7271 7817TIP3 H288557 0.335 4.668 0.873 0.2111 -0.5327 2.7535 7818TIP3 OH288558 2.048 7.784 4.756 -0.0809 -0.3985 -0.0067 7818TIP3 H188559 2.030 7.876 4.775 -0.2268 -0.7480 1.7574 7818TIP3 H288560 2.072 7.782 4.663 -2.1902 1.0874 -0.6356 7819TIP3 OH288561 7.077 6.388 9.453 0.2175 -0.1193 0.4963 7819TIP3 H188562 7.134 6.336 9.509 -0.6994 -0.7569 0.8689 7819TIP3 H288563 7.136 6.442 9.402 1.1474 -0.7595 0.8686 7820TIP3 OH288564 11.173 4.915 1.479 0.4532 0.1491 -0.5281 7820TIP3 H188565 11.237 4.869 1.533 -0.3891 -1.2480 -0.6719 7820TIP3 H288566 11.088 4.891 1.516 -0.0212 2.4077 -0.0015 7821TIP3 OH288567 3.733 6.045 9.644 0.4661 -0.2332 -0.6619 7821TIP3 H188568 3.678 6.016 9.718 1.3408 -0.5626 -0.1181 7821TIP3 H288569 3.711 6.137 9.632 1.1115 0.1415 0.7762 7822TIP3 OH288570 6.608 0.475 2.440 -0.6338 -0.4176 0.6858 7822TIP3 H188571 6.695 0.458 2.404 -1.8623 0.0044 -2.8157 7822TIP3 H288572 6.561 0.393 2.430 -1.9065 0.5138 -1.7276 7823TIP3 OH288573 1.908 2.357 12.732 0.1960 0.1552 0.8010 7823TIP3 H188574 1.994 2.315 12.735 1.8989 3.3421 0.7502 7823TIP3 H288575 1.891 2.384 12.822 0.6999 2.0849 0.3615 7824TIP3 OH288576 11.818 9.307 2.718 0.3978 0.9736 -0.2741 7824TIP3 H188577 11.796 9.221 2.755 -1.0881 1.1740 -0.6167 7824TIP3 H288578 11.900 9.293 2.671 -0.8299 -0.8094 -2.0522 7825TIP3 OH288579 11.851 4.059 10.035 -0.2940 -0.8204 -0.2176 7825TIP3 H188580 11.814 4.054 9.947 -1.8333 2.1021 0.1127 7825TIP3 H288581 11.782 4.100 10.087 0.5678 -2.4595 2.3863 7826TIP3 OH288582 0.362 10.956 9.839 0.0564 0.0916 0.2096 7826TIP3 H188583 0.402 10.963 9.926 -0.3125 -1.3963 0.5415 7826TIP3 H288584 0.271 10.981 9.853 0.3045 1.1800 -0.0514 7827TIP3 OH288585 11.403 9.619 4.684 -0.0838 0.0001 0.3547 7827TIP3 H188586 11.480 9.566 4.663 -0.6344 -0.3921 -0.7471 7827TIP3 H288587 11.344 9.560 4.730 -0.2888 -0.0806 -0.0077 7828TIP3 OH288588 5.578 9.556 4.981 0.2556 0.8476 -0.6775 7828TIP3 H188589 5.556 9.583 5.070 -0.4510 -0.1621 -0.5328 7828TIP3 H288590 5.571 9.461 4.982 2.5902 0.6020 -1.1959 7829TIP3 OH288591 10.606 10.822 0.380 -0.1954 -0.2867 0.0709 7829TIP3 H188592 10.544 10.758 0.346 -1.8846 0.0099 2.4104 7829TIP3 H288593 10.624 10.880 0.306 -3.9488 0.5517 -0.3771 7830TIP3 OH288594 3.436 6.265 10.841 0.1064 0.3868 -0.2235 7830TIP3 H188595 3.461 6.339 10.787 -0.4721 0.1769 -0.8007 7830TIP3 H288596 3.386 6.303 10.913 2.3226 0.8487 1.1521 7831TIP3 OH288597 1.290 1.969 10.244 0.3256 -0.2552 -0.0965 7831TIP3 H188598 1.384 1.966 10.259 0.7214 0.9309 -2.0190 7831TIP3 H288599 1.258 2.036 10.304 0.8275 -0.1699 0.0812 7832TIP3 OH288600 6.073 11.259 4.052 0.3149 -0.3735 -0.6481 7832TIP3 H188601 6.004 11.323 4.068 0.9102 0.0503 0.3303 7832TIP3 H288602 6.152 11.311 4.036 0.8692 -0.8344 0.4578 7833TIP3 OH288603 8.454 4.848 0.194 0.0842 0.3847 -0.7466 7833TIP3 H188604 8.544 4.824 0.174 0.4718 1.4878 -0.4120 7833TIP3 H288605 8.411 4.854 0.109 0.3694 0.0250 -0.9203 7834TIP3 OH288606 0.357 9.941 3.323 -0.1578 -0.3209 -0.4150 7834TIP3 H188607 0.366 9.880 3.250 -1.7903 -0.4549 -0.5308 7834TIP3 H288608 0.303 9.895 3.387 0.3996 0.1883 0.4422 7835TIP3 OH288609 8.804 8.906 11.272 -0.5492 -0.5041 -0.4339 7835TIP3 H188610 8.747 8.977 11.302 -0.0799 -0.7793 1.2158 7835TIP3 H288611 8.878 8.952 11.231 -0.2721 -0.0049 0.5727 7836TIP3 OH288612 6.690 10.107 5.512 0.1652 -0.0703 -0.3766 7836TIP3 H188613 6.677 10.140 5.601 -1.5277 0.4205 -0.7772 7836TIP3 H288614 6.621 10.042 5.500 0.8749 -0.7104 -1.0699 7837TIP3 OH288615 9.165 6.878 11.679 0.0481 -0.0714 -0.2605 7837TIP3 H188616 9.109 6.832 11.742 1.2461 0.0499 0.9310 7837TIP3 H288617 9.143 6.838 11.595 -0.4347 -1.3862 0.4547 7838TIP3 OH288618 10.708 8.149 5.127 0.1515 0.2064 0.5195 7838TIP3 H188619 10.788 8.099 5.141 0.3453 0.7079 1.2744 7838TIP3 H288620 10.657 8.096 5.066 -0.9483 -2.4373 3.4534 7839TIP3 OH288621 6.115 6.048 13.529 -0.2779 0.2020 1.1015 7839TIP3 H188622 6.074 6.130 13.502 -1.4546 -0.0229 2.0967 7839TIP3 H288623 6.043 5.985 13.531 1.0752 -1.9614 -3.3234 7840TIP3 OH288624 6.888 7.474 12.949 -0.0632 0.0529 -0.2339 7840TIP3 H188625 6.921 7.446 12.864 1.6724 1.6831 -0.1626 7840TIP3 H288626 6.848 7.395 12.986 -1.7247 -0.4587 -2.8987 7841TIP3 OH288627 10.721 10.038 10.822 0.4682 0.8317 0.7844 7841TIP3 H188628 10.767 9.961 10.856 -0.1869 -0.0102 -0.1609 7841TIP3 H288629 10.778 10.112 10.843 4.0890 -0.3973 -3.2404 7842TIP3 OH288630 7.349 8.314 0.481 0.0025 1.0005 -0.0187 7842TIP3 H188631 7.422 8.328 0.420 -1.8793 1.0028 -2.3804 7842TIP3 H288632 7.353 8.390 0.540 1.4858 1.3370 -0.5047 7843TIP3 OH288633 10.512 2.218 12.424 0.0235 0.4167 -0.1491 7843TIP3 H188634 10.454 2.239 12.497 -0.5614 2.9214 -1.2342 7843TIP3 H288635 10.565 2.145 12.456 -2.2361 -0.5538 1.6617 7844TIP3 OH288636 3.492 11.344 13.745 -0.5734 -0.4377 0.7307 7844TIP3 H188637 3.491 11.421 13.803 0.4225 0.8784 -0.8850 7844TIP3 H288638 3.401 11.314 13.743 -1.2143 1.3892 0.5671 7845TIP3 OH288639 2.247 11.927 10.824 0.4590 -0.2821 0.4080 7845TIP3 H188640 2.274 12.013 10.857 0.8900 -0.1436 -0.2861 7845TIP3 H288641 2.317 11.902 10.764 0.3276 -1.1142 0.5919 7846TIP3 OH288642 8.359 5.031 2.395 0.7194 0.0003 -0.5091 7846TIP3 H188643 8.347 5.106 2.337 1.3259 1.0140 0.6486 7846TIP3 H288644 8.270 4.995 2.404 0.8277 -1.3365 -3.4773 7847TIP3 OH288645 9.262 2.989 13.370 0.0534 0.1325 -0.1290 7847TIP3 H188646 9.228 2.902 13.387 2.1124 -0.4825 1.2549 7847TIP3 H288647 9.356 2.982 13.387 0.2704 2.6353 0.1291 7848TIP3 OH288648 8.789 9.836 10.603 -0.4415 0.0145 -0.4755 7848TIP3 H188649 8.759 9.851 10.693 -1.3166 1.6746 -1.0083 7848TIP3 H288650 8.879 9.806 10.613 -0.4726 0.3094 0.9583 7849TIP3 OH288651 0.144 1.685 2.013 0.1431 -0.0067 0.0489 7849TIP3 H188652 0.214 1.749 2.005 -1.4809 1.8498 -0.0353 7849TIP3 H288653 0.183 1.612 2.060 2.0271 1.1034 0.2847 7850TIP3 OH288654 0.847 8.144 0.305 0.1287 0.3326 -0.2401 7850TIP3 H188655 0.852 8.069 0.246 0.1018 -0.2387 0.4745 7850TIP3 H288656 0.817 8.217 0.250 -2.5386 -0.7839 -0.4087 7851TIP3 OH288657 5.461 0.375 4.735 -0.6477 -0.2797 -0.5136 7851TIP3 H188658 5.503 0.300 4.777 -2.1224 -0.9479 -0.1939 7851TIP3 H288659 5.530 0.412 4.679 0.3161 -1.4298 -0.1344 7852TIP3 OH288660 4.395 8.401 4.988 -0.3006 -0.2903 0.0652 7852TIP3 H188661 4.472 8.422 5.042 -0.7173 -0.1000 0.5962 7852TIP3 H288662 4.333 8.472 5.007 -1.0295 -1.0238 0.4843 7853TIP3 OH288663 1.445 8.953 11.320 -0.0600 -0.0292 0.0795 7853TIP3 H188664 1.419 8.905 11.398 0.4607 0.5369 0.6103 7853TIP3 H288665 1.539 8.935 11.310 0.5353 2.0543 1.1846 7854TIP3 OH288666 10.098 3.833 3.586 -0.0286 -0.0689 -0.1213 7854TIP3 H188667 10.079 3.845 3.493 -1.8915 -1.7638 -0.0488 7854TIP3 H288668 10.049 3.754 3.610 0.1923 0.4591 2.3665 7855TIP3 OH288669 7.314 5.040 3.070 0.3582 0.0371 -0.7319 7855TIP3 H188670 7.392 4.988 3.090 0.5380 -0.0996 -1.7218 7855TIP3 H288671 7.308 5.038 2.974 -1.1162 -0.3340 -0.6626 7856TIP3 OH288672 7.319 7.449 3.474 0.2183 0.0951 -0.2003 7856TIP3 H188673 7.300 7.539 3.502 -0.8565 0.4141 -1.8635 7856TIP3 H288674 7.248 7.397 3.512 -0.7652 0.4035 -1.5498 7857TIP3 OH288675 11.491 4.913 0.210 0.0830 -0.4727 -0.0941 7857TIP3 H188676 11.550 4.881 0.278 -2.5258 -2.1565 1.5754 7857TIP3 H288677 11.502 4.852 0.137 0.1871 -0.9514 0.3150 7858TIP3 OH288678 1.430 12.097 11.397 0.0801 0.3236 -0.3741 7858TIP3 H188679 1.488 12.056 11.334 -0.3672 -2.5622 0.9239 7858TIP3 H288680 1.436 12.191 11.379 2.0112 -0.1957 -2.8570 7859TIP3 OH288681 3.974 7.017 11.841 -0.1635 0.0621 0.9112 7859TIP3 H188682 4.025 7.054 11.769 0.9301 -0.8374 1.1877 7859TIP3 H288683 4.012 7.056 11.920 1.1056 -1.6757 1.2167 7860TIP3 OH288684 0.144 5.408 5.420 0.2005 -0.2334 0.5854 7860TIP3 H188685 0.137 5.485 5.477 -0.7749 0.1597 -0.0444 7860TIP3 H288686 0.073 5.350 5.448 -0.4126 0.0544 -0.3470 7861TIP3 OH288687 4.088 10.019 9.784 -0.0901 -0.7554 -0.3925 7861TIP3 H188688 4.163 10.077 9.790 0.0017 -0.7930 -1.0594 7861TIP3 H288689 4.018 10.074 9.749 -0.0906 -0.9580 -0.7210 7862TIP3 OH288690 9.306 10.004 11.130 0.2695 -0.0542 -0.3141 7862TIP3 H188691 9.340 9.915 11.120 -0.6637 -0.6971 1.6482 7862TIP3 H288692 9.221 10.001 11.087 0.1519 -0.1899 -0.0786 7863TIP3 OH288693 7.017 6.522 11.660 -0.5538 0.3852 0.0355 7863TIP3 H188694 6.930 6.489 11.638 -1.2603 2.4371 -0.4688 7863TIP3 H288695 7.064 6.445 11.692 -2.6004 -0.7470 0.5295 7864TIP3 OH288696 1.357 12.001 12.254 0.1583 -0.7044 -0.1530 7864TIP3 H188697 1.449 12.007 12.226 0.4825 1.7526 1.2090 7864TIP3 H288698 1.338 12.086 12.292 -2.3318 -1.6003 0.7718 7865TIP3 OH288699 6.716 11.673 10.308 -0.2241 -0.3235 0.6761 7865TIP3 H188700 6.664 11.629 10.240 -0.0853 -0.5108 0.6897 7865TIP3 H288701 6.797 11.699 10.264 0.9915 -2.6756 1.3192 7866TIP3 OH288702 11.159 9.275 8.669 -0.0840 0.1923 -1.0742 7866TIP3 H188703 11.224 9.219 8.711 -3.0921 -2.7154 0.2855 7866TIP3 H288704 11.154 9.353 8.724 1.4663 0.0153 -0.6391 7867TIP3 OH288705 0.984 8.092 4.021 0.2036 -0.2957 0.4028 7867TIP3 H188706 0.908 8.143 3.993 0.5364 -0.4066 -0.7597 7867TIP3 H288707 0.948 8.024 4.077 -0.3320 0.7498 1.3711 7868TIP3 OH288708 11.180 1.030 0.115 -0.3116 -0.2962 -0.1375 7868TIP3 H188709 11.220 0.944 0.127 -0.0988 -0.2420 -0.4470 7868TIP3 H288710 11.094 1.011 0.076 0.3951 -0.2948 -1.7694 7869TIP3 OH288711 8.585 3.738 0.298 0.0537 0.3501 -0.3488 7869TIP3 H188712 8.634 3.735 0.216 1.4317 1.3991 0.3799 7869TIP3 H288713 8.527 3.813 0.288 0.8763 1.0475 -0.0517 7870TIP3 OH288714 1.463 8.545 2.122 0.3557 0.2846 -0.0620 7870TIP3 H188715 1.483 8.477 2.059 -1.6841 0.0734 -0.5740 7870TIP3 H288716 1.547 8.570 2.159 1.1445 -3.8553 1.5763 7871TIP3 OH288717 3.438 2.290 3.737 -0.5312 -0.0376 0.1508 7871TIP3 H188718 3.372 2.304 3.670 -0.5294 -0.5041 0.0462 7871TIP3 H288719 3.454 2.196 3.735 0.8630 0.1875 -0.5189 7872TIP3 OH288720 0.650 7.257 9.992 0.2801 0.1012 -0.1005 7872TIP3 H188721 0.607 7.179 9.958 -1.7194 1.7598 -1.6114 7872TIP3 H288722 0.682 7.303 9.914 2.7512 0.1507 0.8401 7873TIP3 OH288723 2.004 2.171 12.147 -0.0812 -0.2601 0.2587 7873TIP3 H188724 1.942 2.144 12.214 0.9121 -1.4891 0.7085 7873TIP3 H288725 1.975 2.125 12.068 1.1510 -2.1562 0.8425 7874TIP3 OH288726 8.867 1.973 11.026 -0.3645 -0.6177 0.3271 7874TIP3 H188727 8.891 1.930 11.109 2.3859 -0.7333 -0.4116 7874TIP3 H288728 8.893 2.064 11.038 -2.3265 -0.0295 0.4208 7875TIP3 OH288729 2.686 6.315 0.486 0.0462 -0.4579 0.2148 7875TIP3 H188730 2.688 6.312 0.582 2.4839 0.2277 0.2497 7875TIP3 H288731 2.715 6.404 0.465 0.3068 -0.8498 -1.1599 7876TIP3 OH288732 9.942 5.326 13.055 -0.2301 -0.2914 0.4716 7876TIP3 H188733 9.867 5.312 12.997 0.4243 -0.3192 -0.3782 7876TIP3 H288734 9.945 5.421 13.068 -0.4569 -0.2973 0.5750 7877TIP3 OH288735 10.732 8.003 2.431 0.3164 0.0003 0.2009 7877TIP3 H188736 10.663 7.950 2.471 1.2650 -2.0667 -0.7411 7877TIP3 H288737 10.811 7.983 2.482 0.2542 2.5228 1.4241 7878TIP3 OH288738 11.114 1.435 6.101 -0.2689 -0.0460 0.2171 7878TIP3 H188739 11.033 1.387 6.083 -1.6402 2.1037 0.2942 7878TIP3 H288740 11.094 1.526 6.080 1.0333 1.1220 3.3735 7879TIP3 OH288741 7.423 1.920 9.374 0.6659 0.1595 0.3450 7879TIP3 H188742 7.489 1.852 9.383 0.4860 0.0763 1.0836 7879TIP3 H288743 7.461 1.983 9.312 2.1484 0.9423 1.9545 7880TIP3 OH288744 5.197 2.090 11.923 -0.4044 0.8742 0.4270 7880TIP3 H188745 5.248 2.155 11.874 1.4489 -1.3681 -0.8519 7880TIP3 H288746 5.130 2.141 11.969 1.8810 3.8355 0.7841 7881TIP3 OH288747 6.799 1.370 5.621 -0.2803 0.3082 0.1033 7881TIP3 H188748 6.820 1.417 5.540 -0.3795 0.8663 0.3987 7881TIP3 H288749 6.711 1.335 5.606 0.6348 -1.7513 -1.0086 7882TIP3 OH288750 2.941 8.207 5.082 -0.6201 -0.3473 0.5022 7882TIP3 H188751 2.859 8.253 5.098 -0.0788 1.2188 -0.9269 7882TIP3 H288752 2.993 8.222 5.161 -1.0453 0.1546 0.6892 7883TIP3 OH288753 3.766 1.074 11.909 -0.7382 0.2897 -0.2957 7883TIP3 H188754 3.852 1.111 11.931 -1.1193 0.8146 0.3882 7883TIP3 H288755 3.708 1.109 11.977 -0.7426 -3.3860 1.8363 7884TIP3 OH288756 9.112 2.618 9.700 0.5446 -0.3069 -0.6026 7884TIP3 H188757 9.091 2.653 9.787 0.1682 1.0897 -1.2255 7884TIP3 H288758 9.142 2.528 9.717 -2.0604 -1.0274 0.7259 7885TIP3 OH288759 11.498 9.737 12.807 0.3315 0.0337 -0.1382 7885TIP3 H188760 11.512 9.723 12.901 0.9746 -0.0038 -0.2417 7885TIP3 H288761 11.413 9.780 12.802 -0.6453 -1.7063 0.3572 7886TIP3 OH288762 5.717 1.590 10.164 -0.7610 -0.7691 0.6070 7886TIP3 H188763 5.726 1.495 10.173 -1.6614 -1.1241 -1.5098 7886TIP3 H288764 5.762 1.611 10.082 -3.2061 0.0741 -0.6428 7887TIP3 OH288765 4.611 4.311 0.017 0.1874 -0.2529 -0.4606 7887TIP3 H188766 4.635 4.380 14.188 -0.9145 2.0328 1.4985 7887TIP3 H288767 4.683 4.311 0.081 0.7912 -1.8506 -1.0829 7888TIP3 OH288768 8.585 3.054 3.237 -0.0095 0.2280 0.0310 7888TIP3 H188769 8.491 3.054 3.218 0.3687 0.6151 -2.2111 7888TIP3 H288770 8.617 3.134 3.196 1.3316 0.0198 0.6245 7889TIP3 OH288771 10.030 8.502 13.956 -0.2662 -0.6611 -0.2924 7889TIP3 H188772 10.116 8.541 13.945 -0.0348 -0.7740 0.9362 7889TIP3 H288773 10.047 8.414 13.991 -0.8418 -1.1712 -1.2643 7890TIP3 OH288774 5.299 1.666 11.625 0.2387 -0.6225 -0.6529 7890TIP3 H188775 5.251 1.590 11.657 -0.3371 -0.6257 -1.4746 7890TIP3 H288776 5.231 1.730 11.604 0.7481 0.4097 0.6914 7891TIP3 OH288777 8.453 3.709 5.185 0.1300 -0.0132 -0.4659 7891TIP3 H188778 8.398 3.715 5.107 -0.2182 -1.4521 -0.3465 7891TIP3 H288779 8.403 3.755 5.253 -0.1040 0.2138 -0.7852 7892TIP3 OH288780 8.319 4.428 11.262 -0.2246 0.4393 -0.5331 7892TIP3 H188781 8.236 4.421 11.213 -0.6971 -1.6002 0.4620 7892TIP3 H288782 8.338 4.339 11.289 0.6333 1.3150 1.9924 7893TIP3 OH288783 10.830 5.489 0.418 -0.5150 -0.2155 -0.9397 7893TIP3 H188784 10.873 5.517 0.499 -0.0360 -0.8891 -0.9531 7893TIP3 H288785 10.830 5.567 0.362 -1.6690 0.5205 0.0279 7894TIP3 OH288786 10.370 11.273 11.859 -0.0576 -0.2749 0.3282 7894TIP3 H188787 10.358 11.319 11.776 1.0620 -0.2908 0.1551 7894TIP3 H288788 10.461 11.288 11.883 -0.6717 0.7759 2.1968 7895TIP3 OH288789 5.296 9.316 12.126 0.6056 -0.2316 -0.8304 7895TIP3 H188790 5.375 9.264 12.137 0.3794 -0.3541 0.4690 7895TIP3 H288791 5.310 9.393 12.181 -0.4130 -0.5589 -0.0672 7896TIP3 OH288792 2.596 11.456 10.222 -0.5377 0.2264 0.2004 7896TIP3 H188793 2.575 11.495 10.307 2.4636 1.4949 0.4923 7896TIP3 H288794 2.637 11.372 10.243 -1.2455 -0.2065 -0.1100 7897TIP3 OH288795 6.203 10.355 10.241 0.4378 0.0846 0.4641 7897TIP3 H188796 6.151 10.320 10.313 -1.2567 -3.2690 -2.1207 7897TIP3 H288797 6.274 10.292 10.229 -0.6553 -0.7663 -2.1346 7898TIP3 OH288798 6.197 7.589 11.112 0.1326 -0.3690 -0.6933 7898TIP3 H188799 6.112 7.557 11.144 0.0209 -1.7393 -2.2350 7898TIP3 H288800 6.261 7.544 11.166 -0.0859 -1.5730 -1.3946 7899TIP3 OH288801 1.301 5.997 0.562 0.0209 -0.6259 0.0145 7899TIP3 H188802 1.339 5.970 0.478 0.2094 0.6957 -0.3486 7899TIP3 H288803 1.272 6.086 0.547 -2.4941 -1.2788 0.5388 7900TIP3 OH288804 2.632 6.174 11.720 0.0897 -0.2334 0.1367 7900TIP3 H188805 2.586 6.112 11.777 0.8254 1.7026 3.0820 7900TIP3 H288806 2.675 6.234 11.781 0.0057 2.7649 -2.5320 7901TIP3 OH288807 0.274 7.340 11.329 -0.2098 -0.2283 -0.0134 7901TIP3 H188808 0.281 7.431 11.358 -2.0467 -0.5538 1.6796 7901TIP3 H288809 0.243 7.345 11.239 -1.9546 0.8573 0.6056 7902TIP3 OH288810 3.923 1.747 11.140 0.5567 -0.9587 0.3188 7902TIP3 H188811 3.900 1.691 11.066 0.7145 0.8353 -1.1430 7902TIP3 H288812 3.844 1.749 11.194 -0.0848 -1.0818 -0.5959 7903TIP3 OH288813 10.952 6.226 12.967 -0.2309 -0.6763 -0.4868 7903TIP3 H188814 10.869 6.275 12.967 -0.3464 -0.7202 1.8702 7903TIP3 H288815 10.975 6.220 13.060 2.3232 -0.8650 -1.0764 7904TIP3 OH288816 8.760 0.557 5.146 -0.7111 -0.1393 0.3538 7904TIP3 H188817 8.739 0.650 5.152 1.1369 0.2167 2.8118 7904TIP3 H288818 8.791 0.545 5.056 -2.8351 1.1312 -0.6130 7905TIP3 OH288819 4.217 3.054 0.730 -0.5051 -0.3296 -0.2643 7905TIP3 H188820 4.297 3.106 0.722 0.1540 -1.3228 -0.3848 7905TIP3 H288821 4.234 2.994 0.803 -2.3829 1.5243 1.8617 7906TIP3 OH288822 2.274 11.788 5.255 -0.1716 -0.2628 0.2343 7906TIP3 H188823 2.210 11.853 5.281 -0.1754 -0.4048 0.5892 7906TIP3 H288824 2.342 11.791 5.323 0.1931 -0.1223 -0.1300 7907TIP3 OH288825 1.561 9.447 1.240 -0.0615 0.0814 -0.0376 7907TIP3 H188826 1.479 9.406 1.267 -0.1030 1.5010 2.1947 7907TIP3 H288827 1.541 9.490 1.156 -0.9428 -1.4098 -0.6257 7908TIP3 OH288828 6.296 11.861 0.823 -0.1589 0.5025 0.6579 7908TIP3 H188829 6.291 11.769 0.848 -1.3114 0.2172 -0.5661 7908TIP3 H288830 6.362 11.898 0.883 0.3976 -1.1188 1.0983 7909TIP3 OH288831 2.972 4.514 3.548 -0.2968 0.0477 -0.5471 7909TIP3 H188832 3.000 4.488 3.460 1.7171 1.7113 -0.4725 7909TIP3 H288833 2.975 4.610 3.546 -0.9437 0.1236 1.1212 7910TIP3 OH288834 0.025 5.240 2.443 0.3095 0.1969 -0.6550 7910TIP3 H188835 0.072 5.209 2.521 -0.5815 -0.7786 -0.4855 7910TIP3 H288836 12.196 5.210 2.456 0.0852 0.2792 -1.9191 7911TIP3 OH288837 3.034 10.610 1.338 -0.1776 -0.4075 -0.4279 7911TIP3 H188838 3.013 10.696 1.374 1.0913 -1.0482 2.1148 7911TIP3 H288839 3.084 10.628 1.259 2.7818 1.3589 1.6572 7912TIP3 OH288840 2.426 10.843 9.991 0.2966 -0.3919 0.3465 7912TIP3 H188841 2.450 10.905 9.922 -0.3219 1.0542 1.3604 7912TIP3 H288842 2.355 10.792 9.954 -1.0350 1.3500 0.3365 7913TIP3 OH288843 1.398 0.499 1.576 -0.0784 -0.1130 -0.0682 7913TIP3 H188844 1.413 0.423 1.519 -0.8822 -0.6618 0.4266 7913TIP3 H288845 1.459 0.486 1.649 -1.0125 -0.9155 0.5963 7914TIP3 OH288846 8.432 3.225 0.407 0.6461 -0.3633 -0.1187 7914TIP3 H188847 8.422 3.320 0.409 -0.2003 -0.4363 -0.3632 7914TIP3 H288848 8.503 3.209 0.345 -0.8179 0.0162 -1.9749 7915TIP3 OH288849 8.268 3.555 10.367 -0.3476 -0.2620 0.0531 7915TIP3 H188850 8.332 3.611 10.323 0.1521 -0.5082 0.4570 7915TIP3 H288851 8.228 3.505 10.296 0.9158 -1.1324 -0.0828 7916TIP3 OH288852 0.184 4.600 13.053 0.2273 -0.3133 0.2353 7916TIP3 H188853 0.131 4.573 13.129 -0.1566 -1.1178 -0.3040 7916TIP3 H288854 0.130 4.579 12.977 1.2622 -1.0121 -0.3290 7917TIP3 OH288855 9.037 2.688 0.371 0.0226 -0.2360 -0.2708 7917TIP3 H188856 8.959 2.635 0.384 0.2490 -0.2004 1.3885 7917TIP3 H288857 9.103 2.647 0.427 0.2285 1.7201 1.0082 7918TIP3 OH288858 2.386 4.979 0.075 -0.1684 1.1540 -0.3043 7918TIP3 H188859 2.468 5.014 0.108 0.0568 0.2153 0.1654 7918TIP3 H288860 2.350 4.929 0.148 -1.0475 1.3564 -0.5795 7919TIP3 OH288861 11.969 2.239 10.691 0.5076 -0.8201 -0.1302 7919TIP3 H188862 11.918 2.320 10.700 -0.8138 -1.5966 -0.3549 7919TIP3 H288863 12.048 2.254 10.743 0.0812 0.4383 0.1856 7920TIP3 OH288864 9.538 10.914 3.259 0.1482 -0.2454 -0.0265 7920TIP3 H188865 9.529 10.820 3.244 4.4620 -0.8463 -0.1331 7920TIP3 H288866 9.579 10.922 3.345 1.9098 1.2867 -0.9069 7921TIP3 OH288867 3.391 5.753 11.360 -0.3084 0.0900 0.1580 7921TIP3 H188868 3.327 5.820 11.338 0.0544 0.5370 0.4674 7921TIP3 H288869 3.442 5.741 11.279 -1.0607 -0.5938 -0.2323 7922TIP3 OH288870 7.985 10.714 1.536 -0.2828 -0.1527 -0.0917 7922TIP3 H188871 8.074 10.704 1.571 -0.5089 -0.4411 0.4138 7922TIP3 H288872 7.975 10.808 1.522 0.3827 -0.1893 -0.9126 7923TIP3 OH288873 3.580 7.861 0.093 -0.5392 0.4840 0.1866 7923TIP3 H188874 3.518 7.788 0.094 1.2046 -1.1015 -0.6835 7923TIP3 H288875 3.605 7.872 0.185 0.6701 -1.4171 0.1326 7924TIP3 OH288876 3.834 8.089 0.724 -0.2520 0.0924 0.0532 7924TIP3 H188877 3.769 8.125 0.783 0.3081 -0.7506 1.2295 7924TIP3 H288878 3.794 8.009 0.689 0.9335 -1.8111 2.6587 7925TIP3 OH288879 5.638 11.293 1.561 0.3825 -0.3017 -0.4623 7925TIP3 H188880 5.727 11.286 1.596 -0.6521 -1.9607 2.1688 7925TIP3 H288881 5.633 11.226 1.493 0.7731 -1.2272 0.3904 7926TIP3 OH288882 5.983 10.197 3.708 0.2202 -0.2170 0.3251 7926TIP3 H188883 5.908 10.179 3.764 0.4730 0.6634 0.9773 7926TIP3 H288884 5.989 10.293 3.705 1.5781 -0.2644 0.6563 7927TIP3 OH288885 11.562 3.625 9.360 -0.1218 0.5634 -0.2590 7927TIP3 H188886 11.540 3.718 9.374 -2.9396 0.2051 -1.6040 7927TIP3 H288887 11.578 3.619 9.266 1.8649 -0.0286 0.0942 7928TIP3 OH288888 3.563 8.058 11.580 -0.5045 -0.6270 -0.5293 7928TIP3 H188889 3.615 8.138 11.581 1.1628 -1.6443 -1.3026 7928TIP3 H288890 3.489 8.076 11.637 0.4352 1.0714 0.2038 7929TIP3 OH288891 5.406 2.500 10.816 0.8125 0.3858 -0.5748 7929TIP3 H188892 5.457 2.420 10.805 0.0610 -0.0977 -0.6120 7929TIP3 H288893 5.471 2.570 10.814 1.6944 -0.3136 1.1443 7930TIP3 OH288894 9.035 0.049 12.526 0.0476 0.4159 0.1617 7930TIP3 H188895 9.127 0.026 12.541 0.3018 -0.6119 -2.4143 7930TIP3 H288896 8.992 12.226 12.510 -1.0390 1.0001 -0.0599 7931TIP3 OH288897 9.489 3.811 10.679 0.4273 -0.6159 0.3968 7931TIP3 H188898 9.399 3.821 10.649 0.0482 -0.1416 1.6003 7931TIP3 H288899 9.528 3.746 10.620 -1.1049 -1.8415 0.6778 7932TIP3 OH288900 3.554 8.585 2.110 0.2833 -0.4097 0.0617 7932TIP3 H188901 3.486 8.549 2.054 1.3266 -1.8259 -0.3627 7932TIP3 H288902 3.525 8.568 2.199 -1.5613 2.1733 0.0658 7933TIP3 OH288903 7.273 9.749 1.111 -0.1215 0.0576 0.4523 7933TIP3 H188904 7.244 9.733 1.200 -0.7410 0.1691 0.2741 7933TIP3 H288905 7.366 9.725 1.111 -0.2048 -0.2734 1.0346 7934TIP3 OH288906 2.345 3.756 9.487 -0.2849 0.5641 -0.0244 7934TIP3 H188907 2.362 3.776 9.395 0.6433 0.6457 0.1558 7934TIP3 H288908 2.432 3.745 9.526 -0.6703 0.3707 0.8097 7935TIP3 OH288909 9.192 10.575 11.701 -0.1675 0.2577 0.1616 7935TIP3 H188910 9.282 10.607 11.691 0.2633 -1.3150 -1.2428 7935TIP3 H288911 9.153 10.636 11.765 1.1979 2.3248 -0.8528 7936TIP3 OH288912 10.464 5.483 9.868 0.4029 -0.1609 0.2207 7936TIP3 H188913 10.392 5.541 9.893 0.2506 0.2929 -1.2383 7936TIP3 H288914 10.424 5.396 9.864 0.0538 0.0174 -0.1176 7937TIP3 OH288915 9.369 9.045 12.252 0.3593 -0.2697 0.2025 7937TIP3 H188916 9.284 9.065 12.214 1.4100 -0.2332 -2.3544 7937TIP3 H288917 9.354 9.044 12.346 -2.1975 0.8926 -0.1113 7938TIP3 OH288918 11.427 10.569 10.253 -0.1360 0.0808 0.2283 7938TIP3 H188919 11.383 10.495 10.294 0.6400 -0.2956 0.4079 7938TIP3 H288920 11.475 10.531 10.179 -0.3596 0.5272 -0.1541 7939TIP3 OH288921 8.740 5.025 9.343 -0.2958 0.1399 -0.0127 7939TIP3 H188922 8.787 5.044 9.262 -0.9436 1.8928 -0.0219 7939TIP3 H288923 8.699 4.939 9.329 0.9083 -0.3026 -0.9038 7940TIP3 OH288924 5.980 0.578 11.211 -0.5476 -0.1774 -1.3055 7940TIP3 H188925 6.007 0.495 11.250 0.1276 0.6449 0.0523 7940TIP3 H288926 5.897 0.598 11.254 1.3255 1.9113 1.7138 7941TIP3 OH288927 2.234 11.747 4.989 0.4699 0.4891 0.5770 7941TIP3 H188928 2.160 11.689 5.005 0.0837 0.6954 -0.4035 7941TIP3 H288929 2.268 11.767 5.077 -0.8813 0.7068 1.0774 7942TIP3 OH288930 8.380 1.024 2.432 -0.0297 0.0299 0.0128 7942TIP3 H188931 8.368 0.994 2.522 3.9657 -1.3474 0.3081 7942TIP3 H288932 8.345 0.953 2.378 -1.2815 0.2778 0.4777 7943TIP3 OH288933 5.897 3.426 2.014 -0.4171 0.0739 -0.6423 7943TIP3 H188934 5.811 3.467 2.024 -1.1276 -1.6492 0.7734 7943TIP3 H288935 5.955 3.479 2.069 -0.9816 0.1018 -0.0593 7944TIP3 OH288936 9.731 2.805 10.732 0.5140 -0.5806 -0.0293 7944TIP3 H188937 9.642 2.795 10.699 1.1636 -0.9746 -1.8171 7944TIP3 H288938 9.721 2.838 10.821 -1.4233 -1.6111 0.1890 7945TIP3 OH288939 6.804 2.633 2.942 0.5382 0.0642 0.1048 7945TIP3 H188940 6.883 2.669 2.900 1.1176 0.0059 1.1037 7945TIP3 H288941 6.808 2.539 2.923 0.3191 0.1680 -0.4601 7946TIP3 OH288942 9.835 1.326 11.826 -0.1499 0.4519 -0.1357 7946TIP3 H188943 9.903 1.264 11.801 -0.7555 0.2812 -1.4958 7946TIP3 H288944 9.859 1.407 11.780 -0.4554 0.6153 -0.0087 7947TIP3 OH288945 5.051 1.914 11.477 -0.2030 -0.5284 -0.6138 7947TIP3 H188946 5.116 1.964 11.429 -0.2050 -1.7601 -1.9577 7947TIP3 H288947 4.976 1.909 11.418 -0.9477 -0.4470 0.3006 7948TIP3 OH288948 1.114 3.659 13.498 -0.3656 0.4487 -0.7092 7948TIP3 H188949 1.074 3.716 13.563 -0.1089 -0.3110 0.1375 7948TIP3 H288950 1.208 3.671 13.509 -0.3044 -0.2135 -0.4371 7949TIP3 OH288951 11.471 2.910 2.754 0.0011 -0.2342 0.3110 7949TIP3 H188952 11.504 2.948 2.836 0.6731 0.1966 -0.1468 7949TIP3 H288953 11.383 2.879 2.775 0.3477 -0.5648 1.3260 7950TIP3 OH288954 10.961 2.319 3.482 -0.0179 0.1341 -0.2092 7950TIP3 H188955 10.971 2.260 3.557 -1.4173 0.7454 0.4837 7950TIP3 H288956 10.880 2.291 3.440 1.8467 -1.6947 -2.9372 7951TIP3 OH288957 5.638 4.159 2.647 0.0150 1.0174 0.2712 7951TIP3 H188958 5.553 4.115 2.639 0.0286 1.1159 -0.5674 7951TIP3 H288959 5.683 4.112 2.717 1.3323 -2.5252 -2.6202 7952TIP3 OH288960 0.110 12.125 13.052 0.3792 -0.2413 0.2025 7952TIP3 H188961 0.201 12.136 13.081 0.3919 -0.4315 0.2394 7952TIP3 H288962 0.114 12.129 12.957 0.4243 -0.2247 0.2052 7953TIP3 OH288963 4.225 2.181 2.172 -0.5198 0.3398 0.4407 7953TIP3 H188964 4.168 2.126 2.225 -1.0022 0.5651 0.1629 7953TIP3 H288965 4.207 2.271 2.202 0.0525 0.3695 0.6962 7954TIP3 OH288966 2.353 8.119 8.884 0.2069 -0.2700 0.1138 7954TIP3 H188967 2.391 8.038 8.850 -1.2055 -1.8123 1.9871 7954TIP3 H288968 2.272 8.091 8.928 -2.6611 2.6254 -2.7140 7955TIP3 OH288969 4.902 1.421 0.837 0.1746 0.0627 -0.1077 7955TIP3 H188970 4.901 1.371 0.756 -3.9177 0.3907 -0.4520 7955TIP3 H288971 4.910 1.512 0.809 1.3051 0.0338 0.0815 7956TIP3 OH288972 9.701 7.831 0.774 0.4999 -0.6623 -0.6621 7956TIP3 H188973 9.735 7.744 0.753 -0.8439 -1.1002 -1.1301 7956TIP3 H288974 9.639 7.815 0.846 0.4375 -0.0575 -0.5771 7957TIP3 OH288975 9.138 7.276 9.199 0.4881 -0.0182 0.3246 7957TIP3 H188976 9.208 7.279 9.134 0.4136 1.1911 0.2669 7957TIP3 H288977 9.182 7.297 9.282 0.2905 0.1691 0.3823 7958TIP3 OH288978 7.474 6.858 13.815 -0.6128 0.2367 -0.3673 7958TIP3 H188979 7.457 6.944 13.855 -0.1183 0.1092 0.1307 7958TIP3 H288980 7.569 6.848 13.820 -0.2348 1.1538 -3.5014 7959TIP3 OH288981 1.123 0.668 14.082 -0.0164 -0.1666 -0.0163 7959TIP3 H188982 1.130 0.669 14.177 0.1235 1.3568 -0.0247 7959TIP3 H288983 1.082 0.751 14.060 -0.8826 -0.8806 -1.2490 7960TIP3 OH288984 2.036 0.226 11.849 -0.1452 0.0534 -0.1814 7960TIP3 H188985 2.010 0.261 11.764 1.3518 -1.0828 -1.1618 7960TIP3 H288986 2.007 0.134 11.846 -0.8535 0.2255 0.9029 7961TIP3 OH288987 1.731 4.997 3.997 0.1051 1.1642 -0.0982 7961TIP3 H188988 1.794 4.927 3.980 -1.2577 -0.0603 -0.2740 7961TIP3 H288989 1.752 5.064 3.931 0.9380 0.5886 -0.4331 7962TIP3 OH288990 2.125 8.225 12.758 -0.0361 -0.1824 0.2534 7962TIP3 H188991 2.170 8.279 12.823 -1.0340 1.2984 -0.2140 7962TIP3 H288992 2.150 8.264 12.674 1.0981 -1.9567 -0.2794 7963TIP3 OH288993 4.317 2.547 0.843 -0.2597 0.4431 -0.2029 7963TIP3 H188994 4.400 2.504 0.864 0.6760 2.6419 0.8655 7963TIP3 H288995 4.250 2.481 0.860 1.2306 -1.3553 -1.0130 7964TIP3 OH288996 7.351 3.022 1.527 0.0166 -0.4396 -0.2212 7964TIP3 H188997 7.301 2.976 1.594 1.7731 -1.8744 0.1779 7964TIP3 H288998 7.318 3.112 1.531 -0.3768 -0.6173 2.1524 7965TIP3 OH288999 7.757 2.389 11.992 -0.1767 0.1537 0.0674 7965TIP3 H189000 7.820 2.440 12.042 1.0745 0.3242 -1.5874 7965TIP3 H289001 7.671 2.414 12.027 0.6062 0.7635 1.6079 7966TIP3 OH289002 6.816 10.783 13.174 -0.5623 0.4234 -0.2543 7966TIP3 H189003 6.837 10.856 13.233 1.4439 0.1346 -0.5293 7966TIP3 H289004 6.809 10.708 13.233 -0.6361 0.5027 -0.1611 7967TIP3 OH289005 4.093 6.717 0.234 -0.3958 -0.0947 0.1288 7967TIP3 H189006 4.128 6.628 0.232 -1.1409 -0.4017 -1.3470 7967TIP3 H289007 4.146 6.765 0.170 -0.2223 0.4303 0.6640 7968TIP3 OH289008 5.376 9.717 12.456 -0.3578 -0.2360 0.1296 7968TIP3 H189009 5.396 9.802 12.416 -1.2956 -0.3330 -0.5769 7968TIP3 H289010 5.460 9.671 12.455 0.1908 0.7167 0.6431 7969TIP3 OH289011 11.077 4.801 8.821 -0.0925 -0.4840 0.6157 7969TIP3 H189012 11.170 4.818 8.803 -0.4202 -0.2220 -1.0613 7969TIP3 H289013 11.065 4.708 8.800 -0.1513 -0.5820 1.0865 7970TIP3 OH289014 3.751 1.855 4.787 -0.1152 -0.2311 0.1288 7970TIP3 H189015 3.731 1.822 4.875 0.0587 1.1188 0.7003 7970TIP3 H289016 3.665 1.873 4.749 -0.1857 2.0400 1.1918 7971TIP3 OH289017 12.150 9.446 9.284 0.0110 0.0063 0.3237 7971TIP3 H189018 12.203 9.522 9.309 0.5064 -0.5151 0.9155 7971TIP3 H289019 12.178 9.425 9.195 0.3634 0.1149 0.4072 7972TIP3 OH289020 2.695 0.677 4.549 0.2074 -0.2563 0.0823 7972TIP3 H189021 2.653 0.715 4.472 0.3045 -0.6029 -0.1433 7972TIP3 H289022 2.783 0.716 4.550 0.3658 -0.6008 -0.2443 7973TIP3 OH289023 9.975 11.783 12.361 -0.1844 -0.0107 0.1401 7973TIP3 H189024 9.967 11.859 12.304 1.6081 -0.1884 -0.4056 7973TIP3 H289025 10.027 11.814 12.435 0.2848 -0.6030 0.0685 7974TIP3 OH289026 11.407 5.941 1.925 0.5332 0.0898 -0.1017 7974TIP3 H189027 11.388 5.948 2.019 3.2283 0.0090 0.5088 7974TIP3 H289028 11.413 5.847 1.909 1.2520 0.1360 -0.0976 7975TIP3 OH289029 10.888 1.736 14.019 0.5789 -0.1935 -0.2516 7975TIP3 H189030 10.842 1.728 14.102 -0.1728 -0.4283 -0.6824 7975TIP3 H289031 10.974 1.696 14.036 0.4082 -0.3034 0.3866 7976TIP3 OH289032 0.161 9.759 0.991 -0.4435 -0.1172 -0.3739 7976TIP3 H189033 0.117 9.843 0.977 -2.5013 -0.8085 1.2649 7976TIP3 H289034 0.145 9.740 1.083 0.8572 -1.8367 -0.4683 7977TIP3 OH289035 7.328 5.759 5.617 -0.2722 -0.3290 -0.6243 7977TIP3 H189036 7.239 5.762 5.654 -0.6473 1.7548 -1.5770 7977TIP3 H289037 7.385 5.780 5.691 -0.7461 0.4856 -0.4854 7978TIP3 OH289038 5.158 10.636 13.022 -0.0802 0.6301 -0.1837 7978TIP3 H189039 5.088 10.581 12.988 0.3415 -0.0859 0.1025 7978TIP3 H289040 5.227 10.575 13.048 0.1180 1.2381 0.7737 7979TIP3 OH289041 9.395 1.656 12.086 0.8763 0.4446 0.2626 7979TIP3 H189042 9.487 1.639 12.068 0.8256 -0.4303 0.7466 7979TIP3 H289043 9.393 1.684 12.178 0.7578 1.3873 -0.0212 7980TIP3 OH289044 0.196 4.861 11.887 0.2917 -0.2475 -0.4341 7980TIP3 H189045 0.157 4.944 11.914 3.3908 1.1276 0.3090 7980TIP3 H289046 0.206 4.812 11.968 2.1488 0.4280 -0.2149 7981TIP3 OH289047 1.963 4.727 3.520 -0.3315 -0.4174 0.3210 7981TIP3 H189048 1.938 4.798 3.580 -0.9868 0.8918 -1.3960 7981TIP3 H289049 1.945 4.763 3.433 0.2743 -2.3617 -0.6531 7982TIP3 OH289050 1.700 2.341 3.765 -0.0661 -0.1856 -0.5922 7982TIP3 H189051 1.620 2.293 3.741 -0.2874 0.4799 -1.2144 7982TIP3 H289052 1.756 2.335 3.688 0.2103 -0.0736 -0.4021 7983TIP3 OH289053 5.974 10.472 12.541 0.1690 0.1255 -0.5249 7983TIP3 H189054 5.937 10.401 12.593 -1.7228 1.8150 0.5943 7983TIP3 H289055 5.918 10.478 12.464 0.1057 0.5895 -0.4477 7984TIP3 OH289056 1.216 4.075 9.318 0.2738 -0.5844 -0.1334 7984TIP3 H189057 1.180 3.987 9.328 1.1902 -0.6855 4.0520 7984TIP3 H289058 1.310 4.063 9.311 0.6045 -0.0013 2.3923 7985TIP3 OH289059 2.661 3.035 2.656 0.2130 -0.2999 0.0029 7985TIP3 H189060 2.653 2.943 2.680 1.2461 -0.1834 0.8107 7985TIP3 H289061 2.726 3.036 2.586 -1.2542 -0.3888 -1.4350 7986TIP3 OH289062 7.096 2.710 0.761 0.0367 0.1511 0.1445 7986TIP3 H189063 7.064 2.677 0.677 1.3756 -0.0296 -0.3193 7986TIP3 H289064 7.191 2.700 0.756 0.2088 0.9863 1.3234 7987TIP3 OH289065 7.814 10.279 4.461 0.1319 0.2525 -0.3605 7987TIP3 H189066 7.808 10.277 4.366 1.0169 1.0063 -0.4383 7987TIP3 H289067 7.901 10.243 4.481 1.0538 2.4898 0.0009 7988TIP3 OH289068 10.547 1.301 11.121 0.0105 0.1666 0.0962 7988TIP3 H189069 10.490 1.378 11.126 -0.0196 0.1360 0.2114 7988TIP3 H289070 10.627 1.327 11.167 -0.0528 0.0829 0.2566 7989TIP3 OH289071 4.923 1.222 11.472 -0.2551 0.1362 0.1081 7989TIP3 H189072 4.887 1.310 11.459 -2.5703 -0.6249 0.9791 7989TIP3 H289073 4.847 1.164 11.472 1.0065 -1.6477 1.5680 7990TIP3 OH289074 12.105 7.695 2.546 -0.0849 0.2944 -0.2566 7990TIP3 H189075 12.018 7.719 2.580 -0.5043 0.6852 -1.5536 7990TIP3 H289076 12.095 7.699 2.451 1.0843 -0.6732 -0.4329 7991TIP3 OH289077 3.262 4.077 2.497 -0.3581 0.1962 -0.1064 7991TIP3 H189078 3.246 4.067 2.403 -2.7169 0.7064 0.1835 7991TIP3 H289079 3.175 4.081 2.536 0.5559 -0.4957 2.1815 7992TIP3 OH289080 3.179 2.093 0.927 -0.3954 -0.0760 -0.4349 7992TIP3 H189081 3.096 2.142 0.926 -1.3975 -1.6634 0.1833 7992TIP3 H289082 3.179 2.049 1.012 2.0288 1.3707 0.3969 7993TIP3 OH289083 0.944 0.324 9.955 -0.3128 -0.8806 0.0128 7993TIP3 H189084 0.933 0.322 9.860 -0.2739 1.9714 -0.1383 7993TIP3 H289085 0.894 0.401 9.984 -0.0992 -1.5058 2.2848 7994TIP3 OH289086 2.083 3.151 12.555 -0.2500 -0.8631 -0.0070 7994TIP3 H189087 2.143 3.145 12.481 0.1968 -1.1805 0.3803 7994TIP3 H289088 2.005 3.103 12.526 -0.1708 -0.7786 -0.3652 7995TIP3 OH289089 8.040 8.488 0.195 0.3466 0.0619 -0.4573 7995TIP3 H189090 8.121 8.515 0.152 1.0935 1.0954 1.4785 7995TIP3 H289091 8.055 8.397 0.219 1.4309 0.5597 0.8795 7996TIP3 OH289092 0.593 4.136 3.361 0.1985 -0.1050 0.4777 7996TIP3 H189093 0.534 4.158 3.433 -0.5200 0.7525 -0.3443 7996TIP3 H289094 0.657 4.207 3.359 -0.5997 0.6062 -0.5750 7997TIP3 OH289095 2.381 1.571 0.724 -0.3024 -0.2074 -0.2588 7997TIP3 H189096 2.440 1.643 0.700 0.6141 -0.5664 0.8309 7997TIP3 H289097 2.417 1.494 0.681 -0.3645 -0.3021 -0.1424 7998TIP3 OH289098 8.838 4.884 0.889 0.2779 -0.2279 0.4354 7998TIP3 H189099 8.933 4.870 0.887 0.4469 0.7428 -1.7354 7998TIP3 H289100 8.828 4.977 0.908 -0.2340 -0.3475 0.7629 7999TIP3 OH289101 2.263 0.889 1.365 -0.0437 0.2087 0.0955 7999TIP3 H189102 2.355 0.917 1.360 0.6172 -1.7056 0.6539 7999TIP3 H289103 2.250 0.866 1.457 -1.2951 1.0725 0.1448 8000TIP3 OH289104 10.948 6.509 10.790 -0.2189 0.1025 0.1233 8000TIP3 H189105 10.866 6.497 10.742 0.6231 -1.3531 -1.0719 8000TIP3 H289106 10.933 6.469 10.875 -0.5400 -0.8439 -0.3634 8001TIP3 OH289107 2.442 1.794 4.149 -0.2021 0.5468 0.1696 8001TIP3 H189108 2.503 1.829 4.085 1.1512 -2.2319 -0.1877 8001TIP3 H289109 2.395 1.725 4.103 -2.3262 1.3387 1.0000 8002TIP3 OH289110 2.451 1.900 3.171 -0.1194 0.2809 -0.0956 8002TIP3 H189111 2.467 1.822 3.223 -2.1333 0.2946 0.6368 8002TIP3 H289112 2.534 1.917 3.126 -0.1210 -3.3323 -1.7655 8003TIP3 OH289113 9.652 5.361 1.807 -0.0308 -0.3553 0.1366 8003TIP3 H189114 9.594 5.399 1.872 2.5389 2.5671 0.9173 8003TIP3 H289115 9.712 5.306 1.857 0.2364 -0.3336 -0.1588 8004TIP3 OH289116 10.484 2.782 10.578 -0.2537 -0.1905 0.3198 8004TIP3 H189117 10.560 2.804 10.524 -1.6486 -0.2079 -1.7447 8004TIP3 H289118 10.469 2.860 10.632 1.6572 -0.4797 1.3731 8005TIP3 OH289119 5.464 5.986 10.661 0.1440 -0.2942 0.1705 8005TIP3 H189120 5.466 5.977 10.565 -1.8911 -0.5871 0.1096 8005TIP3 H289121 5.389 6.043 10.678 1.1164 0.6200 1.5666 8006TIP3 OH289122 4.184 10.639 11.061 -0.2516 0.8443 0.3192 8006TIP3 H189123 4.252 10.645 11.128 1.9694 -3.4804 -1.2104 8006TIP3 H289124 4.123 10.574 11.095 -2.5291 2.9407 0.5801 8007TIP3 OH289125 11.393 10.320 4.170 0.3610 -0.2949 -0.1139 8007TIP3 H189126 11.387 10.270 4.089 1.2179 0.4668 -0.6731 8007TIP3 H289127 11.486 10.339 4.180 0.2888 -0.5205 1.1451 8008TIP3 OH289128 6.004 2.634 13.829 -0.5451 -0.3606 0.1654 8008TIP3 H189129 5.947 2.620 13.904 -1.6630 0.5748 -0.4780 8008TIP3 H289130 6.065 2.560 13.831 -0.9723 -0.7070 1.5938 8009TIP3 OH289131 9.201 2.983 4.676 -0.6045 -0.5691 -0.1893 8009TIP3 H189132 9.254 2.976 4.596 -0.6968 -3.1295 -0.1194 8009TIP3 H289133 9.262 3.014 4.743 -0.0205 -0.3220 -0.8310 8010TIP3 OH289134 3.286 2.346 11.496 0.6561 0.6157 -0.0615 8010TIP3 H189135 3.294 2.267 11.551 -2.2763 0.6356 0.5493 8010TIP3 H289136 3.307 2.418 11.556 -0.9505 0.5270 0.6703 8011TIP3 OH289137 4.865 4.391 2.508 -0.2752 -0.0634 0.1954 8011TIP3 H189138 4.771 4.369 2.507 -0.9455 2.4895 0.7745 8011TIP3 H289139 4.868 4.482 2.537 2.4319 -0.1442 0.3847 8012TIP3 OH289140 10.279 7.570 9.818 0.7374 0.2000 -0.1477 8012TIP3 H189141 10.231 7.625 9.756 1.5459 0.8004 -0.2598 8012TIP3 H289142 10.225 7.569 9.897 -0.4873 -0.8544 -0.9503 8013TIP3 OH289143 9.543 5.863 12.209 0.6305 0.0849 -0.2833 8013TIP3 H189144 9.631 5.855 12.247 0.4451 -0.4144 0.0560 8013TIP3 H289145 9.516 5.773 12.192 -0.2866 0.1581 0.6963 8014TIP3 OH289146 1.099 2.502 14.222 -0.2537 0.1707 -0.5561 8014TIP3 H189147 1.064 2.488 0.077 -1.7979 -1.2546 -1.3499 8014TIP3 H289148 1.053 2.439 14.167 1.6781 0.0647 -2.1739 8015TIP3 OH289149 1.301 0.485 10.558 0.5367 -0.1816 -0.8885 8015TIP3 H189150 1.304 0.393 10.533 -0.5847 -0.7222 0.7352 8015TIP3 H289151 1.257 0.529 10.485 -1.0973 -1.3818 -0.6856 8016TIP3 OH289152 2.875 3.130 4.547 0.3010 0.5085 0.3560 8016TIP3 H189153 2.948 3.127 4.609 -1.2069 2.2620 2.3661 8016TIP3 H289154 2.797 3.125 4.602 -1.1260 1.1585 -1.4993 8017TIP3 OH289155 2.891 6.275 11.305 -0.1596 -0.4015 0.2762 8017TIP3 H189156 2.910 6.335 11.233 -0.8258 -0.6579 -0.1245 8017TIP3 H289157 2.864 6.194 11.261 0.5221 -0.9268 0.8123 8018TIP3 OH289158 8.603 4.480 8.670 0.0308 0.9356 -0.1171 8018TIP3 H189159 8.588 4.391 8.639 0.8843 0.7815 -0.1241 8018TIP3 H289160 8.698 4.485 8.681 -0.1664 1.2028 1.7804 8019TIP3 OH289161 10.793 6.491 11.883 0.0850 0.4719 -0.0663 8019TIP3 H189162 10.770 6.581 11.861 -0.9113 0.1416 -0.4355 8019TIP3 H289163 10.763 6.440 11.808 2.2539 0.0085 -0.7116 8020TIP3 OH289164 3.995 8.974 13.063 0.1166 -0.5638 -0.3290 8020TIP3 H189165 3.906 8.986 13.098 0.7821 -2.1632 2.1815 8020TIP3 H289166 4.049 9.033 13.116 0.8790 -1.4407 -0.1222 8021TIP3 OH289167 10.267 10.014 12.919 -0.1472 -0.0909 0.0533 8021TIP3 H189168 10.242 10.049 12.833 -1.5322 -0.3778 0.3079 8021TIP3 H289169 10.325 9.941 12.900 -0.8223 -0.4538 -0.6687 8022TIP3 OH289170 2.215 10.787 13.444 0.3615 -0.0410 0.3721 8022TIP3 H189171 2.230 10.804 13.351 -0.3296 0.3341 0.3252 8022TIP3 H289172 2.206 10.874 13.483 0.0417 -0.2125 0.6851 8023TIP3 OH289173 10.097 3.758 4.042 -0.4145 -0.6886 -0.3443 8023TIP3 H189174 10.043 3.793 4.112 1.7157 -0.0670 1.0918 8023TIP3 H289175 10.100 3.828 3.976 1.8980 1.0740 1.4518 8024TIP3 OH289176 0.382 2.398 3.496 -0.0085 -0.4322 -0.1203 8024TIP3 H189177 0.465 2.426 3.535 -2.4975 1.4988 4.7211 8024TIP3 H289178 0.350 2.476 3.450 -0.0233 -0.4941 -0.2141 8025TIP3 OH289179 5.105 10.345 9.938 0.5157 0.1011 -0.0125 8025TIP3 H189180 5.077 10.430 9.905 0.7875 1.0869 2.1105 8025TIP3 H289181 5.198 10.340 9.915 0.8880 1.1027 1.1051 8026TIP3 OH289182 5.311 5.822 2.449 0.5041 -0.5851 -0.0064 8026TIP3 H189183 5.331 5.915 2.464 3.7475 -1.3892 1.5753 8026TIP3 H289184 5.285 5.788 2.534 4.3450 -2.0496 0.7905 8027TIP3 OH289185 11.217 9.948 4.454 -0.5742 -0.1912 -0.7068 8027TIP3 H189186 11.168 9.986 4.528 -0.3404 -0.1848 -0.5547 8027TIP3 H289187 11.246 10.024 4.403 0.6282 -0.1079 0.0609 8028TIP3 OH289188 9.336 3.376 1.078 -0.0661 0.1928 -0.4995 8028TIP3 H189189 9.247 3.409 1.067 -0.2486 -0.3781 -0.7873 8028TIP3 H289190 9.349 3.371 1.173 -0.3373 0.2938 -0.4581 8029TIP3 OH289191 8.019 11.148 10.572 -0.1492 -0.0472 0.1388 8029TIP3 H189192 8.069 11.218 10.614 1.4160 -0.2606 -1.2728 8029TIP3 H289193 8.085 11.087 10.539 -1.2332 0.1146 -2.6308 8030TIP3 OH289194 1.975 9.130 3.151 0.1053 -0.3484 0.9526 8030TIP3 H189195 1.930 9.153 3.070 1.4113 -2.5856 -0.4977 8030TIP3 H289196 2.013 9.213 3.181 1.3289 0.2491 -1.8853 8031TIP3 OH289197 1.384 5.150 14.142 -0.0654 0.2780 0.1163 8031TIP3 H189198 1.343 5.151 14.056 0.7153 2.4353 -0.3084 8031TIP3 H289199 1.476 5.130 14.124 0.0700 0.5881 0.4439 8032TIP3 OH289200 5.789 7.032 1.346 -0.0640 -0.4734 -0.4945 8032TIP3 H189201 5.777 7.107 1.404 2.6004 -0.5050 0.2171 8032TIP3 H289202 5.760 7.064 1.260 -1.1301 0.5957 0.2254 8033TIP3 OH289203 7.237 2.484 12.503 0.0207 -0.6612 -0.4373 8033TIP3 H189204 7.309 2.503 12.563 -0.8824 -1.1774 0.8574 8033TIP3 H289205 7.163 2.532 12.538 -0.4400 -0.6326 -1.4020 8034TIP3 OH289206 11.280 4.414 14.178 0.5429 0.4951 -0.1832 8034TIP3 H189207 11.225 4.403 14.101 -2.5047 -1.8300 2.0832 8034TIP3 H289208 11.292 4.509 14.185 -3.4737 1.2345 -0.7578 8035TIP3 OH289209 3.841 6.427 11.416 -0.3665 0.0208 -0.2521 8035TIP3 H189210 3.906 6.447 11.484 -1.0171 -1.0604 0.7142 8035TIP3 H289211 3.863 6.338 11.389 -0.3984 0.2815 -1.1567 8036TIP3 OH289212 10.271 8.192 11.901 -0.0728 -0.1568 0.4465 8036TIP3 H189213 10.315 8.235 11.828 -1.9814 0.3893 -0.4396 8036TIP3 H289214 10.328 8.208 11.976 -0.1822 3.1228 -0.0295 8037TIP3 OH289215 1.300 11.239 12.414 0.5362 -0.0473 0.0240 8037TIP3 H189216 1.252 11.268 12.336 -1.2267 -1.5879 0.4624 8037TIP3 H289217 1.232 11.231 12.481 1.2949 -2.7982 0.5608 8038TIP3 OH289218 10.377 6.165 2.826 -0.3437 -0.0337 0.6424 8038TIP3 H189219 10.361 6.110 2.749 0.8099 -0.3037 0.5838 8038TIP3 H289220 10.414 6.246 2.791 0.4457 -0.2657 0.9180 8039TIP3 OH289221 5.026 9.204 1.389 -0.6697 0.1052 -0.9889 8039TIP3 H189222 5.041 9.275 1.451 1.2034 0.5334 -1.8848 8039TIP3 H289223 5.019 9.247 1.304 -2.1901 -0.5706 -1.2518 8040TIP3 OH289224 0.047 0.225 2.915 0.3341 0.0546 0.3122 8040TIP3 H189225 0.074 0.145 2.870 1.5169 -0.3768 1.7241 8040TIP3 H289226 0.100 0.294 2.876 -1.0861 0.2899 -1.3034 8041TIP3 OH289227 7.947 3.794 2.364 -0.0891 -0.1594 -0.5094 8041TIP3 H189228 7.853 3.777 2.355 -0.4105 -0.2476 2.0323 8041TIP3 H289229 7.989 3.730 2.307 -1.5459 0.1750 -2.0397 8042TIP3 OH289230 0.469 2.534 0.560 0.2892 0.2261 -0.2201 8042TIP3 H189231 0.468 2.558 0.652 -0.7961 0.7874 -0.3582 8042TIP3 H289232 0.525 2.599 0.519 -0.2230 0.7387 -0.1293 8043TIP3 OH289233 2.001 6.439 0.190 0.2260 -0.1386 -0.0063 8043TIP3 H189234 1.988 6.409 0.100 0.4560 0.0884 -0.1180 8043TIP3 H289235 1.970 6.530 0.189 -1.9870 -0.8262 0.7134 8044TIP3 OH289236 12.209 8.833 3.573 0.6100 0.2464 0.2198 8044TIP3 H189237 12.165 8.755 3.538 0.2032 1.2751 -1.7545 8044TIP3 H289238 0.025 8.800 3.617 -0.1318 -1.3442 0.3886 8045TIP3 OH289239 6.196 6.761 10.214 -0.1259 -0.4344 -0.3888 8045TIP3 H189240 6.235 6.848 10.215 0.4030 -0.6715 0.0088 8045TIP3 H289241 6.107 6.774 10.247 -0.1352 -0.0083 -0.5786 8046TIP3 OH289242 6.858 1.196 12.864 -0.0195 -0.0866 0.0691 8046TIP3 H189243 6.896 1.273 12.906 -0.8574 -0.1894 1.0411 8046TIP3 H289244 6.875 1.124 12.924 -0.7824 -0.3298 0.0107 8047TIP3 OH289245 7.542 2.521 11.333 0.7551 0.1426 -0.3951 8047TIP3 H189246 7.452 2.488 11.333 -0.0821 2.2612 -0.9659 8047TIP3 H289247 7.591 2.456 11.384 -1.3983 -0.2729 1.2889 8048TIP3 OH289248 1.132 3.801 1.422 0.4194 -0.0279 0.6273 8048TIP3 H189249 1.089 3.722 1.391 0.3248 -0.0408 0.7859 8048TIP3 H289250 1.219 3.773 1.449 -0.0781 -0.3591 1.9963 8049TIP3 OH289251 0.647 4.359 13.489 -0.5133 -0.1909 0.2148 8049TIP3 H189252 0.710 4.304 13.442 -1.4974 -0.7222 -0.5121 8049TIP3 H289253 0.682 4.365 13.578 0.7911 -0.1138 -0.2762 8050TIP3 OH289254 8.174 7.146 13.499 0.3614 -0.2945 -0.6166 8050TIP3 H189255 8.246 7.147 13.562 -1.9959 0.8683 2.3009 8050TIP3 H289256 8.127 7.065 13.518 -1.1995 0.7684 0.1910 8051TIP3 OH289257 3.649 8.425 4.475 0.2110 -0.7464 -0.1876 8051TIP3 H189258 3.637 8.417 4.569 -1.4172 -0.8587 -0.3755 8051TIP3 H289259 3.610 8.510 4.453 0.6999 -0.6578 -0.7490 8052TIP3 OH289260 9.904 8.855 10.795 0.4465 -0.2980 -0.3093 8052TIP3 H189261 9.826 8.801 10.812 0.1187 0.0920 -0.5588 8052TIP3 H289262 9.934 8.827 10.709 0.4040 -0.2360 -0.3439 8053TIP3 OH289263 10.128 10.411 0.600 0.1693 -0.4015 -0.0205 8053TIP3 H189264 10.189 10.486 0.597 0.2370 -0.4768 -2.5135 8053TIP3 H289265 10.149 10.360 0.522 -1.5027 -1.7394 0.3489 8054TIP3 OH289266 11.161 6.391 10.154 0.2861 -0.0495 0.5627 8054TIP3 H189267 11.129 6.302 10.162 -0.3782 0.3117 2.1391 8054TIP3 H289268 11.083 6.444 10.139 0.6981 0.2706 -0.6299 8055TIP3 OH289269 3.353 2.791 12.237 -0.7421 0.2689 0.0404 8055TIP3 H189270 3.402 2.849 12.295 -0.1991 0.2417 -0.3889 8055TIP3 H289271 3.419 2.737 12.193 -1.2853 -1.3561 1.1287 8056TIP3 OH289272 2.946 3.823 14.097 -0.2765 -0.0283 0.6030 8056TIP3 H189273 2.896 3.822 14.015 -1.3785 1.6836 1.2147 8056TIP3 H289274 2.904 3.754 14.150 -0.0186 -0.6526 0.0200 8057TIP3 OH289275 6.945 1.320 2.323 -0.1828 -0.0475 -0.6032 8057TIP3 H189276 6.963 1.336 2.416 -2.3923 3.1415 -0.5768 8057TIP3 H289277 6.911 1.230 2.321 0.7304 -0.5209 1.4907 8058TIP3 OH289278 5.836 1.455 4.285 -0.1614 0.4249 0.1907 8058TIP3 H189279 5.856 1.538 4.329 1.2888 0.2189 -0.0168 8058TIP3 H289280 5.751 1.469 4.244 0.0951 1.8302 0.0929 8059TIP3 OH289281 5.408 5.144 11.187 0.2216 -0.1712 -0.2157 8059TIP3 H189282 5.364 5.220 11.149 -0.1124 -0.3838 -0.2556 8059TIP3 H289283 5.446 5.098 11.112 2.2562 1.0923 -0.0170 8060TIP3 OH289284 7.631 1.934 9.578 -0.0962 -0.8389 -0.0221 8060TIP3 H189285 7.722 1.939 9.548 0.4865 -1.7516 1.4971 8060TIP3 H289286 7.612 1.840 9.578 -1.6640 -0.5905 -2.0033 8061TIP3 OH289287 10.666 10.743 2.535 -0.1370 -0.0834 -0.5241 8061TIP3 H189288 10.737 10.767 2.594 -0.7660 0.0471 0.1954 8061TIP3 H289289 10.593 10.801 2.559 -1.6123 -2.4235 1.0863 8062TIP3 OH289290 11.065 6.376 8.767 0.5982 0.4360 -0.3309 8062TIP3 H189291 11.118 6.298 8.776 -0.8614 -0.4661 0.9804 8062TIP3 H289292 11.114 6.444 8.814 0.5875 -0.3966 0.9367 8063TIP3 OH289293 10.258 0.077 3.326 0.5701 -0.3357 -0.8387 8063TIP3 H189294 10.254 12.242 3.333 -0.8905 -0.2064 0.3719 8063TIP3 H289295 10.167 0.105 3.325 0.9042 0.9696 -3.0158 8064TIP3 OH289296 2.168 5.307 11.917 -0.0259 0.4806 -0.0527 8064TIP3 H189297 2.094 5.366 11.929 0.4119 0.7808 1.3920 8064TIP3 H289298 2.244 5.359 11.943 0.4269 -0.5135 0.7028 8065TIP3 OH289299 9.631 1.899 5.075 0.3068 -0.2599 -0.3075 8065TIP3 H189300 9.701 1.963 5.089 -0.6180 0.8886 -0.7879 8065TIP3 H289301 9.562 1.925 5.136 -0.4325 -0.2552 -1.1310 8066TIP3 OH289302 10.919 3.254 2.181 -0.3834 0.4122 -0.0336 8066TIP3 H189303 10.992 3.314 2.167 0.1608 -0.6085 -1.8986 8066TIP3 H289304 10.860 3.270 2.108 -0.6582 -0.7029 -0.0779 8067TIP3 OH289305 8.318 6.938 13.128 -0.5160 -0.0298 0.4346 8067TIP3 H189306 8.349 6.939 13.038 0.5070 1.2222 0.7670 8067TIP3 H289307 8.366 6.867 13.170 -0.1830 0.0876 0.2527 8068TIP3 OH289308 2.397 8.663 4.739 -0.4242 0.3752 0.2252 8068TIP3 H189309 2.391 8.620 4.653 1.9613 -1.3350 0.8323 8068TIP3 H289310 2.332 8.616 4.793 0.9708 -1.4460 0.4199 8069TIP3 OH289311 10.356 3.204 4.021 0.1750 -0.6946 -0.1840 8069TIP3 H189312 10.260 3.200 4.027 0.0102 0.4237 -1.5663 8069TIP3 H289313 10.384 3.113 4.029 -0.9944 -1.0277 0.3246 8070TIP3 OH289314 0.273 2.634 1.210 -0.1792 0.1422 -0.2147 8070TIP3 H189315 0.340 2.693 1.244 -0.1959 0.4607 -0.7114 8070TIP3 H289316 0.245 2.582 1.285 -0.4946 1.0958 0.3351 8071TIP3 OH289317 9.928 11.139 9.984 0.6516 0.6227 -0.7241 8071TIP3 H189318 9.927 11.058 10.036 4.1223 0.5480 -0.4921 8071TIP3 H289319 9.998 11.191 10.024 -0.6971 3.2818 -1.6072 8072TIP3 OH289320 7.319 4.336 0.890 -0.2928 0.2663 0.3646 8072TIP3 H189321 7.376 4.317 0.965 -0.7789 0.5718 0.8228 8072TIP3 H289322 7.240 4.284 0.905 -0.3724 0.2872 0.0332 8073TIP3 OH289323 11.396 2.912 4.887 0.4242 -0.1968 -0.1511 8073TIP3 H189324 11.400 2.872 4.974 1.1223 0.8548 0.3196 8073TIP3 H289325 11.476 2.965 4.882 -0.0679 0.4724 -1.0789 8074TIP3 OH289326 7.044 5.309 11.250 0.4182 -0.0741 0.8970 8074TIP3 H189327 7.039 5.343 11.340 0.0129 0.2526 0.7562 8074TIP3 H289328 6.984 5.234 11.250 -0.4596 0.6146 0.6067 8075TIP3 OH289329 10.094 4.118 11.992 -0.3498 0.8226 -0.0391 8075TIP3 H189330 10.071 4.048 12.053 0.7164 0.8206 0.3829 8075TIP3 H289331 10.010 4.156 11.967 -0.8954 -0.0974 0.3318 8076TIP3 OH289332 2.151 5.576 2.729 -0.2563 0.0811 0.4168 8076TIP3 H189333 2.090 5.584 2.803 -2.9073 -0.5021 -1.5265 8076TIP3 H289334 2.159 5.664 2.694 1.6297 0.5013 1.7725 8077TIP3 OH289335 11.801 9.398 10.773 0.1043 -0.1707 0.8594 8077TIP3 H189336 11.771 9.364 10.858 1.4711 0.0727 1.4622 8077TIP3 H289337 11.796 9.323 10.714 -1.7094 -0.1248 0.9118 8078TIP3 OH289338 2.264 3.705 12.246 -0.0204 0.1002 0.3908 8078TIP3 H189339 2.189 3.650 12.222 -1.2171 2.7545 -2.7594 8078TIP3 H289340 2.340 3.648 12.239 -1.2199 -1.3169 -2.2279 8079TIP3 OH289341 1.888 6.002 0.400 0.2495 -0.0080 -0.8580 8079TIP3 H189342 1.960 6.040 0.450 -0.1459 0.3502 -0.5442 8079TIP3 H289343 1.868 6.068 0.334 -1.7886 1.3445 0.9504 8080TIP3 OH289344 5.588 4.490 2.236 -0.5269 -0.6876 0.1101 8080TIP3 H189345 5.563 4.438 2.312 -0.8912 0.0541 0.5143 8080TIP3 H289346 5.609 4.426 2.169 1.8418 -1.4248 1.4395 8081TIP3 OH289347 8.266 4.920 10.898 -0.4641 0.3434 0.7555 8081TIP3 H189348 8.274 4.975 10.976 0.2204 1.1779 0.1241 8081TIP3 H289349 8.353 4.883 10.886 -0.6371 0.0010 0.5543 8082TIP3 OH289350 3.569 1.906 2.666 -0.7293 0.4050 0.2724 8082TIP3 H189351 3.606 1.891 2.753 1.1952 -2.4370 -0.8935 8082TIP3 H289352 3.577 2.001 2.654 2.8095 0.4492 1.6719 8083TIP3 OH289353 9.645 7.446 0.882 0.1179 0.6294 -0.3039 8083TIP3 H189354 9.726 7.497 0.878 1.0470 -0.6797 0.6969 8083TIP3 H289355 9.662 7.370 0.826 -0.9153 0.9630 -1.0984 8084TIP3 OH289356 3.801 0.282 2.213 0.9412 0.7837 0.2039 8084TIP3 H189357 3.861 0.263 2.140 0.0497 3.0077 -1.2227 8084TIP3 H289358 3.737 0.212 2.211 0.9768 0.7617 -1.1551 8085TIP3 OH289359 7.935 8.533 13.493 -0.1206 0.4199 -0.3321 8085TIP3 H189360 7.908 8.442 13.506 0.2903 0.2078 -0.9068 8085TIP3 H289361 7.891 8.581 13.563 0.7896 -0.4351 0.8819 8086TIP3 OH289362 10.735 8.341 9.247 0.3341 0.7157 -0.1738 8086TIP3 H189363 10.644 8.312 9.252 0.5180 0.1482 0.0152 8086TIP3 H289364 10.730 8.436 9.254 -0.1518 0.6113 1.5519 8087TIP3 OH289365 7.546 11.924 1.676 0.2392 -0.5537 0.0486 8087TIP3 H189366 7.555 11.916 1.771 1.2757 0.6915 0.0790 8087TIP3 H289367 7.493 12.003 1.664 0.3665 -0.5348 -0.4079 8088TIP3 OH289368 6.862 10.713 13.636 -0.4855 0.1134 0.1153 8088TIP3 H189369 6.841 10.786 13.694 -0.4562 0.7019 -0.6045 8088TIP3 H289370 6.945 10.738 13.594 0.7083 -1.3090 1.4677 8089TIP3 OH289371 5.042 3.364 3.196 0.3329 -0.1452 0.0488 8089TIP3 H189372 4.963 3.338 3.244 1.0924 -1.4915 0.6244 8089TIP3 H289373 5.015 3.441 3.146 -0.4540 1.4783 2.7913 8090TIP3 OH289374 0.671 10.246 13.677 -0.4346 -0.2539 1.1739 8090TIP3 H189375 0.585 10.253 13.637 -0.0334 -0.5079 0.2463 8090TIP3 H289376 0.658 10.189 13.753 -0.8278 -1.3755 0.2872 8091TIP3 OH289377 1.156 6.244 9.756 -0.1954 -0.5400 -0.2371 8091TIP3 H189378 1.246 6.213 9.766 0.6970 1.0198 -2.6106 8091TIP3 H289379 1.132 6.219 9.667 -1.1578 1.2474 -0.5261 8092TIP3 OH289380 0.213 8.598 11.457 -0.0255 0.3973 0.7463 8092TIP3 H189381 0.253 8.545 11.527 1.0151 -1.0124 -0.8342 8092TIP3 H289382 0.287 8.640 11.414 -0.3544 -0.7240 -1.0219 8093TIP3 OH289383 6.184 9.282 10.587 0.3961 -0.1360 0.4180 8093TIP3 H189384 6.211 9.199 10.547 -0.0460 -0.5770 1.0197 8093TIP3 H289385 6.170 9.341 10.512 1.4678 -0.3585 0.0211 8094TIP3 OH289386 4.079 9.764 13.053 0.1516 0.2167 -0.5338 8094TIP3 H189387 4.154 9.817 13.080 0.1008 -0.2592 0.5764 8094TIP3 H289388 4.114 9.704 12.987 1.1025 -0.9421 0.9543 8095TIP3 OH289389 7.463 11.292 13.992 -0.1503 0.1025 0.4673 8095TIP3 H189390 7.389 11.232 13.999 1.3633 -1.7394 1.5841 8095TIP3 H289391 7.523 11.249 13.933 -0.0278 1.7007 -0.6303 8096TIP3 OH289392 2.572 3.746 4.001 -0.0951 -0.1472 0.7719 8096TIP3 H189393 2.510 3.818 3.989 -0.9047 -0.6871 1.5674 8096TIP3 H289394 2.651 3.773 3.954 -1.3306 0.0370 -1.3111 8097TIP3 OH289395 10.267 3.628 2.145 -0.0663 -0.0318 -0.2380 8097TIP3 H189396 10.195 3.691 2.141 -0.9695 -0.9487 0.8359 8097TIP3 H289397 10.237 3.554 2.091 -0.1621 -0.6111 0.5807 8098TIP3 OH289398 11.345 7.770 1.558 0.2051 -0.1876 0.5521 8098TIP3 H189399 11.360 7.676 1.555 1.2652 -0.0295 0.4461 8098TIP3 H289400 11.331 7.796 1.467 1.9665 0.0497 0.3221 8099TIP3 OH289401 0.939 1.636 1.600 -0.1659 0.1466 0.1245 8099TIP3 H189402 0.957 1.641 1.506 -0.9153 1.4384 0.0135 8099TIP3 H289403 0.891 1.554 1.611 0.4012 -0.2833 -0.5254 8100TIP3 OH289404 10.505 0.956 3.482 0.3420 0.0108 0.5130 8100TIP3 H189405 10.568 0.891 3.452 0.0529 -0.4879 0.9743 8100TIP3 H289406 10.519 1.031 3.425 -0.5588 -1.0944 -1.2390 8101TIP3 OH289407 10.463 0.020 8.602 -0.3881 -0.0276 -0.1729 8101TIP3 H189408 10.537 12.254 8.548 -0.7445 -1.3527 -0.0450 8101TIP3 H289409 10.421 0.090 8.553 -0.8799 -1.4078 -1.8128 8102TIP3 OH289410 2.185 11.061 10.921 -0.7585 0.0305 -0.1414 8102TIP3 H189411 2.090 11.071 10.921 -0.8198 -0.0256 -2.6198 8102TIP3 H289412 2.201 10.984 10.866 0.7665 0.6973 -0.6806 8103TIP3 OH289413 9.699 5.276 3.907 0.0602 -0.1828 0.3927 8103TIP3 H189414 9.614 5.320 3.918 -0.0168 -0.0060 -0.7625 8103TIP3 H289415 9.695 5.201 3.966 0.0397 1.1142 2.1096 8104TIP3 OH289416 9.865 5.278 12.165 -0.7402 -0.1953 -0.3281 8104TIP3 H189417 9.877 5.317 12.078 0.4497 -2.3587 -1.2160 8104TIP3 H289418 9.953 5.262 12.197 -1.1683 -1.4772 0.2799 8105TIP3 OH289419 6.825 1.453 12.122 0.3505 -0.0002 -0.2930 8105TIP3 H189420 6.832 1.549 12.127 1.3864 -0.0422 -0.8201 8105TIP3 H289421 6.765 1.431 12.193 1.5943 0.8790 1.1012 8106TIP3 OH289422 7.008 9.105 9.563 0.4130 -0.5779 -0.1736 8106TIP3 H189423 6.928 9.075 9.606 0.8595 -1.7452 -0.1268 8106TIP3 H289424 6.991 9.094 9.469 0.9944 -2.1018 -0.1138 8107TIP3 OH289425 11.689 7.122 0.973 0.3380 -0.2127 0.1948 8107TIP3 H189426 11.642 7.040 0.989 0.6408 0.0330 2.7038 8107TIP3 H289427 11.637 7.188 1.019 1.5146 0.5552 0.4517 8108TIP3 OH289428 3.952 3.856 12.787 0.0422 0.2860 0.0637 8108TIP3 H189429 3.948 3.930 12.726 -1.7251 0.8782 0.8434 8108TIP3 H289430 3.942 3.779 12.731 -0.2144 0.7495 -0.5481 8109TIP3 OH289431 11.329 11.354 11.521 0.4911 -0.0184 -0.0790 8109TIP3 H189432 11.409 11.314 11.554 3.6245 5.1944 -0.2319 8109TIP3 H289433 11.341 11.358 11.426 0.5155 1.4167 -0.0493 8110TIP3 OH289434 8.686 11.491 1.375 -0.0488 -0.0085 -0.5537 8110TIP3 H189435 8.749 11.551 1.336 -0.3219 0.2024 -0.6709 8110TIP3 H289436 8.736 11.410 1.389 0.4185 0.3611 -0.0480 8111TIP3 OH289437 6.798 3.151 0.877 0.0938 0.3421 0.1599 8111TIP3 H189438 6.779 3.157 0.783 -2.0011 1.4943 0.6091 8111TIP3 H289439 6.789 3.240 0.910 0.6231 -0.0724 1.5129 8112TIP3 OH289440 6.871 0.260 3.152 -0.4940 0.0901 0.4040 8112TIP3 H189441 6.777 0.245 3.149 -0.5599 0.6372 -0.4753 8112TIP3 H289442 6.907 0.204 3.083 0.0246 -1.3706 1.7873 8113TIP3 OH289443 7.366 3.736 12.083 -0.1268 -0.2802 0.0258 8113TIP3 H189444 7.370 3.818 12.132 -0.8217 1.8124 -3.1039 8113TIP3 H289445 7.454 3.725 12.047 0.8971 -2.7341 2.8327 8114TIP3 OH289446 1.752 11.248 10.181 0.1119 0.1062 0.7148 8114TIP3 H189447 1.812 11.178 10.207 0.2066 -0.2130 -0.3311 8114TIP3 H289448 1.805 11.328 10.188 1.3746 -0.3597 -2.1424 8115TIP3 OH289449 8.081 4.336 3.179 0.0863 -0.2295 -0.3239 8115TIP3 H189450 8.155 4.396 3.188 -1.6200 1.7861 1.2093 8115TIP3 H289451 8.019 4.382 3.123 -1.1668 -0.6558 0.6872 8116TIP3 OH289452 0.591 9.441 2.102 0.0172 -0.6492 -0.2311 8116TIP3 H189453 0.589 9.349 2.078 -3.0490 0.0050 -3.5211 8116TIP3 H289454 0.518 9.480 2.053 0.7407 3.4338 1.4722 8117TIP3 OH289455 4.918 10.862 4.474 0.0448 -0.3809 0.1873 8117TIP3 H189456 4.907 10.951 4.438 2.9796 -0.5843 -1.4968 8117TIP3 H289457 4.945 10.809 4.399 -1.2245 -2.6845 1.2531 8118TIP3 OH289458 11.692 5.395 5.815 -0.0953 -0.3539 0.5104 8118TIP3 H189459 11.729 5.463 5.871 1.2444 -0.9810 0.4374 8118TIP3 H289460 11.693 5.433 5.727 1.3171 -0.6963 0.3588 8119TIP3 OH289461 7.492 11.593 11.048 -0.6136 0.3147 -0.6664 8119TIP3 H189462 7.471 11.509 11.089 0.0903 1.3100 1.9476 8119TIP3 H289463 7.410 11.641 11.049 -0.2016 1.0739 1.6044 8120TIP3 OH289464 8.629 7.967 2.709 -0.1775 0.2705 0.3849 8120TIP3 H189465 8.597 7.910 2.779 0.9738 -0.3198 0.4620 8120TIP3 H289466 8.703 7.919 2.671 -0.2614 0.9545 -0.6948 8121TIP3 OH289467 1.470 0.826 11.236 -0.6861 -0.3412 0.3819 8121TIP3 H189468 1.479 0.731 11.226 0.6315 -0.3065 1.0310 8121TIP3 H289469 1.499 0.843 11.326 -0.4947 0.7265 0.1289 8122TIP3 OH289470 10.531 4.742 14.076 0.0401 -0.2765 0.4602 8122TIP3 H189471 10.465 4.687 14.118 0.8455 0.9742 3.6001 8122TIP3 H289472 10.604 4.682 14.057 -0.7307 -1.0510 -0.1364 8123TIP3 OH289473 1.001 3.563 9.841 -0.0400 0.3394 -0.4470 8123TIP3 H189474 1.005 3.594 9.931 2.9901 0.7605 -0.6377 8123TIP3 H289475 0.969 3.639 9.791 -0.4782 0.5209 0.0999 8124TIP3 OH289476 2.159 4.585 2.129 -0.1170 0.4784 0.2382 8124TIP3 H189477 2.231 4.608 2.188 -0.1000 2.0996 -0.3552 8124TIP3 H289478 2.091 4.550 2.187 -1.3547 4.8476 1.8525 8125TIP3 OH289479 10.736 12.008 10.825 0.3560 -0.0540 0.0946 8125TIP3 H189480 10.784 12.091 10.831 -0.1577 0.1452 3.1132 8125TIP3 H289481 10.647 12.029 10.852 -0.1072 -1.3797 -0.3107 8126TIP3 OH289482 6.488 9.521 1.481 -0.1580 -0.2767 -0.6974 8126TIP3 H189483 6.572 9.477 1.472 0.1472 -0.4466 2.1629 8126TIP3 H289484 6.510 9.612 1.502 -0.6976 -0.2694 -0.1400 8127TIP3 OH289485 9.283 7.975 13.940 0.7559 -0.1225 0.4585 8127TIP3 H189486 9.362 7.938 13.900 2.4581 2.2401 1.3649 8127TIP3 H289487 9.294 7.960 14.034 0.2212 0.3974 0.6102 8128TIP3 OH289488 5.791 11.802 12.608 -0.4138 -0.3530 -0.6283 8128TIP3 H189489 5.783 11.889 12.567 2.3926 0.1893 -0.2526 8128TIP3 H289490 5.722 11.800 12.674 -2.0234 0.6302 -2.1930 8129TIP3 OH289491 9.423 1.558 10.206 -0.1067 0.0780 0.0397 8129TIP3 H189492 9.347 1.517 10.165 0.4541 -1.9193 0.8666 8129TIP3 H289493 9.397 1.571 10.297 0.8216 -1.5524 0.5825 8130TIP3 OH289494 8.982 10.113 0.092 0.3080 -0.1100 -0.3890 8130TIP3 H189495 9.071 10.145 0.076 1.1167 -1.4308 1.1514 8130TIP3 H289496 8.925 10.180 0.055 1.9196 2.2317 1.0823 8131TIP3 OH289497 2.033 7.961 12.338 0.3260 0.0098 -0.3567 8131TIP3 H189498 2.078 8.003 12.264 -0.7537 -0.5705 -1.3754 8131TIP3 H289499 2.097 7.899 12.373 0.3568 -0.7731 -1.7529 8132TIP3 OH289500 6.101 8.781 10.097 -0.0706 0.5649 0.5869 8132TIP3 H189501 6.191 8.749 10.101 0.7556 2.3708 -1.4176 8132TIP3 H289502 6.082 8.812 10.186 2.0170 1.8768 0.6469 8133TIP3 OH289503 1.770 4.589 4.078 -0.5325 0.6873 -0.2480 8133TIP3 H189504 1.792 4.541 4.158 -0.9147 0.8521 -0.0399 8133TIP3 H289505 1.844 4.649 4.065 1.2575 -1.7083 -1.9560 8134TIP3 OH289506 4.807 6.705 12.632 -0.5220 0.4769 -0.1542 8134TIP3 H189507 4.861 6.648 12.686 -0.2690 0.8671 0.0073 8134TIP3 H289508 4.852 6.709 12.548 -1.7848 -1.5092 -1.0213 8135TIP3 OH289509 8.393 1.412 3.469 0.0955 0.2915 0.5852 8135TIP3 H189510 8.472 1.418 3.415 -0.0432 -0.2374 0.3099 8135TIP3 H289511 8.423 1.429 3.558 0.6367 -0.4688 0.5636 8136TIP3 OH289512 2.752 2.343 10.931 -0.4141 -0.3390 -0.2643 8136TIP3 H189513 2.680 2.287 10.959 0.6382 -1.1334 1.0036 8136TIP3 H289514 2.722 2.432 10.947 -1.5240 -0.6007 -0.8353 8137TIP3 OH289515 2.015 9.348 10.981 0.4169 -0.1459 0.1228 8137TIP3 H189516 1.977 9.382 11.061 -1.9277 -0.6844 -0.6714 8137TIP3 H289517 2.078 9.414 10.954 -0.8139 1.4187 0.9207 8138TIP3 OH289518 8.916 7.246 12.221 0.6217 -0.1818 0.1095 8138TIP3 H189519 8.945 7.168 12.174 0.7845 -0.1200 0.1067 8138TIP3 H289520 8.899 7.310 12.152 -0.2820 -0.4625 0.0550 8139TIP3 OH289521 7.059 8.861 0.987 0.0547 0.6822 -0.5373 8139TIP3 H189522 7.035 8.808 1.063 1.0866 -0.1120 -0.7461 8139TIP3 H289523 7.046 8.952 1.016 1.9678 0.4737 1.1685 8140TIP3 OH289524 6.445 10.275 12.335 0.2512 0.5446 0.1358 8140TIP3 H189525 6.413 10.365 12.332 0.8755 0.8470 1.5157 8140TIP3 H289526 6.462 10.252 12.244 -1.8436 1.0884 -0.4484 8141TIP3 OH289527 11.197 3.002 1.919 -0.2358 0.0502 -0.2951 8141TIP3 H189528 11.145 3.058 1.861 -1.3199 -1.2270 -0.5991 8141TIP3 H289529 11.138 2.980 1.990 1.1177 1.6964 1.4356 8142TIP3 OH289530 0.972 7.375 11.091 0.4346 -0.1332 -0.5728 8142TIP3 H189531 0.909 7.414 11.153 -1.0772 -0.1545 -2.0199 8142TIP3 H289532 1.055 7.418 11.111 -0.2700 0.7097 0.6898 8143TIP3 OH289533 3.636 9.115 11.825 -0.6210 -0.3445 -0.0381 8143TIP3 H189534 3.709 9.162 11.866 -0.4312 -1.2200 0.6434 8143TIP3 H289535 3.627 9.035 11.876 -0.8833 -1.0986 -1.2331 8144TIP3 OH289536 11.249 1.043 4.962 0.0340 -0.1680 0.1593 8144TIP3 H189537 11.221 0.964 4.916 -1.2721 -1.0362 2.2562 8144TIP3 H289538 11.247 1.112 4.896 -1.3499 -1.4064 -1.1606 8145TIP3 OH289539 5.522 1.436 9.538 -0.2035 -0.1258 -0.4458 8145TIP3 H189540 5.495 1.362 9.592 1.7229 0.3170 1.2773 8145TIP3 H289541 5.440 1.478 9.512 -1.2557 -0.9041 1.4066 8146TIP3 OH289542 11.025 1.764 9.557 -0.0902 0.6411 0.3569 8146TIP3 H189543 10.959 1.749 9.624 -1.3780 -2.8447 -1.4146 8146TIP3 H289544 10.975 1.783 9.478 1.1071 0.1110 -0.5656 8147TIP3 OH289545 3.243 9.900 10.963 -0.0925 0.4848 -0.0220 8147TIP3 H189546 3.329 9.937 10.983 0.1229 -0.5217 1.0008 8147TIP3 H289547 3.183 9.975 10.967 0.6996 1.1611 -0.5719 8148TIP3 OH289548 6.082 5.616 13.096 -0.2694 -0.6502 -0.6096 8148TIP3 H189549 5.992 5.646 13.084 -0.3685 -1.1304 -1.1333 8148TIP3 H289550 6.077 5.521 13.082 0.4973 -0.5406 -1.7234 8149TIP3 OH289551 1.770 2.128 3.960 -0.7210 -0.2216 0.4892 8149TIP3 H189552 1.837 2.082 3.909 -2.0198 -0.8911 -0.6781 8149TIP3 H289553 1.751 2.207 3.909 -2.7513 -1.3875 -0.6928 8150TIP3 OH289554 12.166 0.139 13.425 0.4327 0.4799 -0.1695 8150TIP3 H189555 12.094 0.082 13.397 0.5382 0.3417 -0.1596 8150TIP3 H289556 12.127 0.227 13.428 -0.0436 0.2508 0.9223 8151TIP3 OH289557 2.500 3.106 14.106 -0.1892 -0.4472 0.5494 8151TIP3 H189558 2.554 3.183 14.086 -1.6013 0.3814 -0.3345 8151TIP3 H289559 2.534 3.037 14.049 -1.1380 0.5631 -1.3352 8152TIP3 OH289560 7.234 11.122 3.838 0.2341 0.9080 -0.5711 8152TIP3 H189561 7.201 11.158 3.921 -2.1253 -1.2478 -0.4497 8152TIP3 H289562 7.221 11.192 3.774 -1.5723 1.2792 0.1581 8153TIP3 OH289563 11.255 6.125 10.570 0.5105 0.0109 0.1051 8153TIP3 H189564 11.294 6.111 10.483 -0.2159 0.5217 -0.3174 8153TIP3 H289565 11.252 6.221 10.579 0.3131 -0.0378 0.5777 8154TIP3 OH289566 5.504 5.215 1.216 -0.2292 -0.2315 0.1976 8154TIP3 H189567 5.579 5.220 1.275 0.2569 -1.7572 -0.2397 8154TIP3 H289568 5.483 5.306 1.196 -0.2107 0.3352 2.4475 8155TIP3 OH289569 3.224 4.359 11.270 -0.8244 0.0377 0.2319 8155TIP3 H189570 3.260 4.435 11.315 -0.8134 1.2715 -1.7309 8155TIP3 H289571 3.132 4.357 11.297 -1.1688 1.6080 -0.7260 8156TIP3 OH289572 2.970 11.662 2.547 0.1889 0.3210 0.1716 8156TIP3 H189573 3.056 11.623 2.567 -0.1350 -1.2839 -1.3393 8156TIP3 H289574 2.985 11.757 2.553 2.0090 0.0743 0.1647 8157TIP3 OH289575 9.382 10.274 11.358 0.2000 0.0841 0.1969 8157TIP3 H189576 9.437 10.201 11.385 -0.5363 -0.5706 -0.0305 8157TIP3 H289577 9.394 10.280 11.264 -0.7681 -0.6312 0.0115 8158TIP3 OH289578 1.682 6.159 1.054 0.0985 0.2225 -0.0610 8158TIP3 H189579 1.624 6.151 1.130 -1.1541 -0.9178 -1.0806 8158TIP3 H289580 1.667 6.078 1.004 2.0148 0.2541 -0.7676 8159TIP3 OH289581 3.347 8.695 1.545 0.3282 -0.4264 -0.2040 8159TIP3 H189582 3.282 8.693 1.615 1.7971 1.7328 1.3547 8159TIP3 H289583 3.296 8.717 1.467 -0.9613 0.0683 0.7267 8160TIP3 OH289584 5.291 7.519 11.187 -0.1590 -0.3892 0.4781 8160TIP3 H189585 5.312 7.443 11.240 1.3016 -1.6157 -1.7113 8160TIP3 H289586 5.373 7.543 11.145 -1.2858 0.2363 -1.5256 8161TIP3 OH289587 8.677 0.127 11.516 -0.1604 -0.2615 0.3705 8161TIP3 H189588 8.695 0.165 11.601 -1.0484 0.6003 0.1998 8161TIP3 H289589 8.654 0.202 11.461 -2.3405 -1.0466 0.1170 8162TIP3 OH289590 5.386 1.274 11.940 0.2588 0.2791 0.6879 8162TIP3 H189591 5.447 1.310 12.005 -0.2281 -1.4325 2.1675 8162TIP3 H289592 5.408 1.181 11.936 -0.8644 0.0376 -0.3305 8163TIP3 OH289593 11.458 3.258 1.302 -0.2178 0.0727 -0.0121 8163TIP3 H189594 11.537 3.223 1.261 -1.4648 -0.1951 -2.3743 8163TIP3 H289595 11.478 3.350 1.320 0.6185 0.0212 -0.6299 8164TIP3 OH289596 1.750 9.506 1.422 0.2683 -0.3291 -0.2118 8164TIP3 H189597 1.689 9.504 1.348 4.4836 -1.1748 -4.1496 8164TIP3 H289598 1.769 9.413 1.440 1.4977 -0.0903 -0.1823 8165TIP3 OH289599 6.340 8.042 0.840 -0.0475 -0.1938 -0.2880 8165TIP3 H189600 6.357 8.102 0.768 2.6434 -1.4632 -0.8704 8165TIP3 H289601 6.359 8.093 0.919 -3.3210 1.3017 -0.3261 8166TIP3 OH289602 6.659 11.786 5.911 -0.1608 -0.1776 -0.2079 8166TIP3 H189603 6.578 11.741 5.936 0.3220 -1.7339 -1.2373 8166TIP3 H289604 6.707 11.797 5.992 -1.2333 0.4472 0.3689 8167TIP3 OH289605 2.648 5.629 10.136 -0.9112 -0.6411 -0.0230 8167TIP3 H189606 2.742 5.648 10.131 -0.9675 0.1947 1.5913 8167TIP3 H289607 2.641 5.536 10.113 0.2588 -0.6248 -0.4986 8168TIP3 OH289608 10.210 7.737 11.083 -0.1147 -0.3905 0.0515 8168TIP3 H189609 10.289 7.684 11.078 -0.9748 -1.8902 1.1707 8168TIP3 H289610 10.165 7.722 11.000 0.8976 0.7214 -0.7171 8169TIP3 OH289611 0.261 6.006 4.684 -0.0836 -0.2293 -0.2105 8169TIP3 H189612 0.347 5.973 4.662 -0.1029 1.4252 -3.3083 8169TIP3 H289613 0.278 6.087 4.733 0.0760 -0.6570 0.4488 8170TIP3 OH289614 0.131 6.761 11.204 -0.6203 -0.2700 0.4390 8170TIP3 H189615 0.084 6.810 11.136 3.1217 2.1178 -0.7762 8170TIP3 H289616 0.202 6.820 11.231 0.6809 -2.8554 3.3400 8171TIP3 OH289617 1.718 4.509 9.533 0.6525 0.2560 -0.3140 8171TIP3 H189618 1.638 4.467 9.502 -0.1377 1.4354 0.0402 8171TIP3 H289619 1.751 4.557 9.457 0.3054 0.7986 -0.1327 8172TIP3 OH289620 9.345 9.849 12.531 0.2913 -0.1290 0.3933 8172TIP3 H189621 9.323 9.862 12.623 -0.8413 1.1800 -0.0221 8172TIP3 H289622 9.410 9.917 12.512 -0.2197 0.2633 0.0038 8173TIP3 OH289623 11.188 2.435 1.065 0.0048 0.0148 0.1037 8173TIP3 H189624 11.268 2.405 1.107 0.5405 0.5280 -0.5343 8173TIP3 H289625 11.151 2.499 1.125 -0.0202 -0.3370 0.4718 8174TIP3 OH289626 0.591 8.378 12.528 0.3794 -0.5126 -0.4101 8174TIP3 H189627 0.610 8.463 12.567 -0.4447 -0.9365 1.0235 8174TIP3 H289628 0.609 8.389 12.435 0.3701 1.1980 -0.2415 8175TIP3 OH289629 2.010 0.975 4.490 0.2309 -0.1018 -0.4788 8175TIP3 H189630 2.105 0.984 4.481 0.5588 -0.1454 2.1159 8175TIP3 H289631 1.998 0.893 4.538 -1.1198 -0.0538 -0.6968 8176TIP3 OH289632 6.431 0.541 0.676 0.0184 0.2297 0.1798 8176TIP3 H189633 6.480 0.534 0.594 0.6769 -0.8807 0.6526 8176TIP3 H289634 6.495 0.571 0.740 -0.9909 3.4001 -0.1253 8177TIP3 OH289635 10.382 12.092 1.712 0.1645 0.1279 0.3173 8177TIP3 H189636 10.459 12.037 1.702 0.7554 1.1073 -0.7999 8177TIP3 H289637 10.317 12.036 1.754 1.0585 -1.1117 0.0858 8178TIP3 OH289638 10.522 11.464 4.438 0.1183 -0.0477 -0.4536 8178TIP3 H189639 10.586 11.393 4.431 -0.3817 -0.4951 -0.6048 8178TIP3 H289640 10.448 11.434 4.385 -1.1456 -0.5622 1.4960 8179TIP3 OH289641 9.137 1.798 2.435 0.4933 0.1926 0.0185 8179TIP3 H189642 9.190 1.740 2.490 0.7984 0.5877 0.1455 8179TIP3 H289643 9.056 1.809 2.484 1.0076 1.0553 0.7185 8180TIP3 OH289644 3.960 6.648 13.243 -0.0576 -0.9156 0.1631 8180TIP3 H189645 3.970 6.718 13.179 1.4601 0.1246 1.4560 8180TIP3 H289646 3.933 6.693 13.324 0.9783 -1.7888 1.0273 8181TIP3 OH289647 3.125 7.506 12.865 0.2260 0.1463 0.4081 8181TIP3 H189648 3.154 7.426 12.821 0.9916 1.2836 -1.3119 8181TIP3 H289649 3.196 7.568 12.849 -1.5087 1.9720 -0.7699 8182TIP3 OH289650 8.047 3.599 3.629 0.0175 1.4240 0.0039 8182TIP3 H189651 8.056 3.549 3.548 0.6235 1.4852 0.0271 8182TIP3 H289652 7.970 3.654 3.615 -0.5034 0.6836 -0.1229 8183TIP3 OH289653 10.845 8.121 3.584 -0.2453 0.6618 0.4063 8183TIP3 H189654 10.760 8.081 3.602 0.7557 -1.4629 0.7276 8183TIP3 H289655 10.825 8.198 3.530 -2.1904 -1.2580 -1.7885 8184TIP3 OH289656 1.023 3.377 13.479 -0.1897 0.2909 0.4278 8184TIP3 H189657 1.091 3.332 13.530 -0.2285 0.3315 0.5168 8184TIP3 H289658 1.041 3.470 13.493 1.3662 0.3905 -1.6892 8185TIP3 OH289659 8.302 2.145 1.640 0.5846 0.7606 -0.2499 8185TIP3 H189660 8.338 2.104 1.719 0.9205 0.8482 -0.3555 8185TIP3 H289661 8.249 2.218 1.673 -0.3850 -0.0148 -0.0371 8186TIP3 OH289662 7.536 4.225 13.686 0.8304 0.8422 0.0689 8186TIP3 H189663 7.531 4.131 13.702 1.8738 0.1765 -2.8232 8186TIP3 H289664 7.621 4.237 13.643 1.0979 3.2714 1.1160 8187TIP3 OH289665 0.013 9.444 4.692 -0.4306 0.2602 0.2158 8187TIP3 H189666 12.188 9.420 4.725 -0.5940 0.7380 0.1406 8187TIP3 H289667 0.041 9.368 4.640 0.0900 -0.7529 1.9147 8188TIP3 OH289668 2.445 10.158 0.375 -0.0889 -0.4928 0.8747 8188TIP3 H189669 2.394 10.144 0.455 0.7131 2.2141 1.9876 8188TIP3 H289670 2.384 10.203 0.316 0.1476 0.1690 1.1222 8189TIP3 OH289671 5.157 8.187 11.440 0.4077 0.0823 0.5511 8189TIP3 H189672 5.082 8.233 11.478 -0.6777 -0.0181 -1.3889 8189TIP3 H289673 5.124 8.146 11.361 2.2927 -0.7970 0.1487 8190TIP3 OH289674 0.152 3.644 0.075 0.3599 0.2846 0.3220 8190TIP3 H189675 0.138 3.738 0.067 -0.1887 0.1897 0.0973 8190TIP3 H289676 0.122 3.608 14.224 2.3026 0.0938 -0.3436 8191TIP3 OH289677 3.457 7.917 2.127 -0.0417 -0.1208 0.7741 8191TIP3 H189678 3.508 7.946 2.203 2.7343 -0.7342 -0.6964 8191TIP3 H289679 3.404 7.993 2.103 -0.0006 0.5066 2.5362 8192TIP3 OH289680 0.827 1.012 12.824 0.4445 -0.0522 -0.0430 8192TIP3 H189681 0.878 1.045 12.750 0.4867 -1.3035 -0.6002 8192TIP3 H289682 0.811 0.919 12.803 0.9387 -0.5862 1.7816 8193TIP3 OH289683 5.859 6.647 0.904 0.0285 -0.0119 -0.0670 8193TIP3 H189684 5.858 6.735 0.940 -1.1691 0.5819 -1.4461 8193TIP3 H289685 5.947 6.614 0.922 0.7199 1.7252 -0.1384 8194TIP3 OH289686 5.081 3.317 4.994 0.0156 0.2443 0.0219 8194TIP3 H189687 5.036 3.371 5.060 0.8587 -1.4200 2.0757 8194TIP3 H289688 5.051 3.228 5.012 2.1568 -0.5719 -0.1821 8195TIP3 OH289689 7.652 6.136 10.390 -0.4360 -0.6021 0.0249 8195TIP3 H189690 7.684 6.168 10.305 0.7903 -0.5207 0.4929 8195TIP3 H289691 7.716 6.070 10.416 -0.4999 -0.2527 1.1192 8196TIP3 OH289692 11.472 10.022 10.061 -0.1449 -0.3971 0.1179 8196TIP3 H189693 11.463 10.112 10.092 0.3369 -0.8368 1.6284 8196TIP3 H289694 11.387 10.001 10.022 -0.3253 0.6402 -0.0736 8197TIP3 OH289695 0.153 5.385 3.826 0.5311 0.1247 0.2450 8197TIP3 H189696 0.106 5.301 3.829 -0.3589 0.6392 1.4935 8197TIP3 H289697 0.084 5.451 3.826 1.2399 0.8834 0.5189 8198TIP3 OH289698 12.037 3.878 9.310 -0.2035 0.1634 -0.4108 8198TIP3 H189699 12.108 3.940 9.294 -2.7606 3.1072 -1.2256 8198TIP3 H289700 12.027 3.831 9.227 -0.7740 1.5314 -1.1477 8199TIP3 OH289701 7.029 9.508 1.544 -0.2837 0.1546 0.0571 8199TIP3 H189702 7.040 9.415 1.567 -1.2519 0.1453 0.5157 8199TIP3 H289703 7.088 9.553 1.604 1.0962 -0.2225 -0.9618 8200TIP3 OH289704 3.209 9.784 11.260 0.6370 -0.0469 -0.0769 8200TIP3 H189705 3.283 9.751 11.310 0.3163 1.8154 1.7718 8200TIP3 H289706 3.248 9.827 11.184 1.4639 0.8416 0.8271 8201TIP3 OH289707 2.182 4.083 12.001 -0.0924 0.3573 0.0381 8201TIP3 H189708 2.225 4.106 12.084 0.2550 -1.9968 0.5735 8201TIP3 H289709 2.129 4.006 12.022 -1.9411 1.1572 -1.4060 8202TIP3 OH289710 3.938 10.739 4.774 0.0696 -0.2690 0.4598 8202TIP3 H189711 3.855 10.775 4.744 -0.0137 0.0041 1.0052 8202TIP3 H289712 3.914 10.657 4.818 0.1315 -0.3716 0.3068 8203TIP3 OH289713 0.077 12.062 3.684 0.0849 0.5901 0.0279 8203TIP3 H189714 0.009 12.031 3.743 -0.5695 0.2597 -0.8676 8203TIP3 H289715 0.137 11.987 3.675 -1.7125 -0.6989 -2.4536 8204TIP3 OH289716 2.057 3.872 0.970 -0.2885 0.1962 0.2159 8204TIP3 H189717 2.152 3.861 0.974 -0.2988 -0.4435 -0.8400 8204TIP3 H289718 2.036 3.929 1.044 0.6185 -1.5287 1.8599 8205TIP3 OH289719 2.865 1.525 12.484 -0.8107 -0.7664 0.0433 8205TIP3 H189720 2.921 1.474 12.543 1.8618 0.7856 -0.9877 8205TIP3 H289721 2.833 1.461 12.420 0.5480 -1.5753 0.1343 8206TIP3 OH289722 2.313 4.975 0.364 -0.0916 -0.3350 -0.4580 8206TIP3 H189723 2.230 4.984 0.316 0.8099 -1.8608 -2.4456 8206TIP3 H289724 2.324 4.881 0.375 1.5022 -0.1638 -0.4453 8207TIP3 OH289725 0.416 9.456 2.885 0.0743 0.3689 -0.4831 8207TIP3 H189726 0.346 9.391 2.895 -0.2848 0.7888 -0.2211 8207TIP3 H289727 0.381 9.519 2.822 0.0343 0.8178 -0.0208 8208TIP3 OH289728 1.049 10.622 5.346 -0.2809 -0.7155 0.3495 8208TIP3 H189729 1.132 10.624 5.394 -0.0943 -0.8020 0.0303 8208TIP3 H289730 0.983 10.643 5.412 0.0576 0.0172 0.4715 8209TIP3 OH289731 9.685 0.179 11.533 0.4148 0.0344 0.2599 8209TIP3 H189732 9.734 0.109 11.576 2.3419 -0.2882 -2.2139 8209TIP3 H289733 9.750 0.249 11.521 -1.0279 1.6055 1.1463 8210TIP3 OH289734 12.066 9.335 2.183 0.6829 0.4516 0.3768 8210TIP3 H189735 12.144 9.341 2.127 0.3473 0.4763 -0.0894 8210TIP3 H289736 12.100 9.309 2.269 1.2841 1.1553 0.3595 8211TIP3 OH289737 0.494 9.013 11.353 0.6015 0.1472 -0.3672 8211TIP3 H189738 0.471 8.993 11.444 -1.1710 -2.5744 -1.3101 8211TIP3 H289739 0.485 9.108 11.347 0.8341 0.4155 2.3000 8212TIP3 OH289740 2.497 1.370 12.998 0.1459 -0.5029 0.3588 8212TIP3 H189741 2.460 1.350 13.084 1.8024 -0.3072 1.1506 8212TIP3 H289742 2.421 1.392 12.944 -0.8715 0.1038 1.9628 8213TIP3 OH289743 7.280 10.969 5.269 -0.1473 -0.0626 -0.1960 8213TIP3 H189744 7.351 11.011 5.316 -0.7314 -0.2869 0.9315 8213TIP3 H289745 7.322 10.925 5.195 0.9229 -0.3767 0.5760 8214TIP3 OH289746 4.083 3.420 0.593 -0.4212 -0.1967 -0.7794 8214TIP3 H189747 4.038 3.428 0.509 0.5254 0.8362 -1.2120 8214TIP3 H289748 4.172 3.393 0.569 -0.3459 -0.6033 -0.0523 8215TIP3 OH289749 3.011 3.484 12.728 0.3540 0.2509 0.5418 8215TIP3 H189750 2.959 3.562 12.707 -0.3583 -0.3311 0.1142 8215TIP3 H289751 3.059 3.508 12.807 -0.1475 0.9942 0.6323 8216TIP3 OH289752 7.605 3.840 1.727 0.0794 -0.0665 -0.0227 8216TIP3 H189753 7.637 3.924 1.693 -0.3259 0.5811 1.1521 8216TIP3 H289754 7.681 3.802 1.771 1.1965 -1.8277 -3.1663 8217TIP3 OH289755 8.956 3.316 0.692 -0.1453 -0.6089 -0.1989 8217TIP3 H189756 9.039 3.310 0.646 0.0682 -0.1518 0.1261 8217TIP3 H289757 8.980 3.323 0.784 -0.5018 0.8624 -0.1968 8218TIP3 OH289758 9.385 1.874 12.749 0.1721 -0.3919 -0.0101 8218TIP3 H189759 9.356 1.784 12.765 1.2634 -0.9984 -1.2301 8218TIP3 H289760 9.475 1.864 12.718 0.2465 1.1196 -0.3272 8219TIP3 OH289761 4.906 0.990 0.970 -0.7107 0.4333 -0.1934 8219TIP3 H189762 4.912 1.006 1.064 -0.8454 -2.2996 0.3706 8219TIP3 H289763 4.818 0.955 0.957 -0.6952 0.7753 -1.3553 8220TIP3 OH289764 8.807 12.101 5.265 -0.2738 -0.0660 -0.0988 8220TIP3 H189765 8.817 12.172 5.328 -0.9262 -0.1291 0.0812 8220TIP3 H289766 8.752 12.138 5.196 -0.6169 -0.3918 -0.0036 8221TIP3 OH289767 6.511 2.854 12.583 0.1540 0.0386 0.3682 8221TIP3 H189768 6.534 2.906 12.660 -1.6445 -0.0015 0.9783 8221TIP3 H289769 6.463 2.914 12.527 0.4145 -0.2502 -0.1680 8222TIP3 OH289770 7.789 11.266 2.889 0.3739 -0.8354 -0.2750 8222TIP3 H189771 7.848 11.340 2.873 1.0171 -1.4615 -0.8692 8222TIP3 H289772 7.827 11.222 2.965 -0.1417 -0.4329 0.2247 8223TIP3 OH289773 10.244 2.128 14.155 -0.5424 -0.5041 -0.3630 8223TIP3 H189774 10.277 2.176 14.079 -1.1134 0.3540 -0.0894 8223TIP3 H289775 10.171 2.077 14.121 0.1792 -1.3424 -0.6931 8224TIP3 OH289776 3.834 4.211 11.404 -0.0821 0.0071 0.1177 8224TIP3 H189777 3.874 4.284 11.452 -0.0517 -0.2011 0.4157 8224TIP3 H289778 3.772 4.253 11.344 -0.0378 0.2801 0.2589 8225TIP3 OH289779 12.012 9.688 10.784 -0.5429 -0.0696 0.4119 8225TIP3 H189780 11.933 9.738 10.760 -0.8355 -0.8948 -0.4136 8225TIP3 H289781 11.981 9.624 10.848 -0.6097 -0.5623 -0.1036 8226TIP3 OH289782 1.806 6.170 2.033 0.4972 0.3366 -0.7121 8226TIP3 H189783 1.731 6.230 2.022 1.2217 1.1645 -1.2864 8226TIP3 H289784 1.766 6.084 2.042 -0.4789 0.5404 -2.6782 8227TIP3 OH289785 11.187 1.453 5.478 0.3366 0.3755 -0.2448 8227TIP3 H189786 11.213 1.528 5.424 1.8199 0.0406 -0.0338 8227TIP3 H289787 11.252 1.386 5.459 1.1853 0.4016 2.2790 8228TIP3 OH289788 4.415 5.520 2.415 -0.7700 -0.7034 0.6427 8228TIP3 H189789 4.358 5.484 2.347 -0.8865 -1.0503 0.9239 8228TIP3 H289790 4.377 5.605 2.436 -0.1674 -0.1411 -0.4403 8229TIP3 OH289791 10.230 9.883 13.842 -0.1776 -0.0991 0.2059 8229TIP3 H189792 10.211 9.922 13.757 0.7575 -1.6380 -0.7666 8229TIP3 H289793 10.325 9.875 13.845 -0.2008 -0.1247 1.3729 8230TIP3 OH289794 4.114 3.263 2.781 0.2212 0.4238 0.3144 8230TIP3 H189795 4.161 3.341 2.751 0.9082 -0.2576 -0.4406 8230TIP3 H289796 4.134 3.197 2.714 -0.3765 -0.3834 0.9258 8231TIP3 OH289797 10.503 9.194 3.381 -0.0414 -0.0310 -0.5544 8231TIP3 H189798 10.507 9.212 3.287 2.3305 -3.5114 -1.3016 8231TIP3 H289799 10.440 9.258 3.415 1.0794 3.2551 -3.9814 8232TIP3 OH289800 7.737 8.746 2.627 -0.5492 0.4729 0.1501 8232TIP3 H189801 7.754 8.821 2.683 -1.4707 -0.5052 1.8246 8232TIP3 H289802 7.647 8.719 2.649 0.6984 -2.8930 1.8239 8233TIP3 OH289803 6.182 1.830 10.381 -0.2252 0.9469 0.3859 8233TIP3 H189804 6.261 1.874 10.414 0.2956 1.0446 -0.9551 8233TIP3 H289805 6.154 1.883 10.307 1.0632 -1.4916 -2.0037 8234TIP3 OH289806 2.061 11.631 5.195 -0.4816 0.5473 -0.1893 8234TIP3 H189807 1.997 11.597 5.258 0.3652 -3.1107 -1.1298 8234TIP3 H289808 2.123 11.680 5.249 -0.3628 -1.5709 1.7265 8235TIP3 OH289809 1.768 8.430 9.993 0.7645 -0.7347 -0.9611 8235TIP3 H189810 1.804 8.424 10.082 0.1286 1.5239 -0.4696 8235TIP3 H289811 1.721 8.348 9.981 -0.4412 -0.4950 1.4381 8236TIP3 OH289812 0.395 4.474 9.230 0.2262 -0.6131 -0.5577 8236TIP3 H189813 0.426 4.475 9.139 -2.4325 1.6951 -1.5478 8236TIP3 H289814 0.307 4.438 9.225 0.0450 -0.4688 1.1283 8237TIP3 OH289815 6.343 1.379 11.037 -0.1622 0.0397 0.4089 8237TIP3 H189816 6.427 1.347 11.003 -0.5030 0.3435 -0.7743 8237TIP3 H289817 6.339 1.470 11.008 -0.1557 0.5436 1.9154 8238TIP3 OH289818 11.988 7.604 12.417 0.0754 -0.0624 -0.0910 8238TIP3 H189819 11.921 7.662 12.382 0.7025 0.2080 -0.8785 8238TIP3 H289820 12.021 7.556 12.341 -0.8792 -1.9498 0.6173 8239TIP3 OH289821 11.063 4.104 13.147 -0.0564 -0.0241 0.6307 8239TIP3 H189822 11.050 4.016 13.183 2.9650 -0.7126 0.3699 8239TIP3 H289823 11.120 4.090 13.071 1.4805 2.2378 1.2594 8240TIP3 OH289824 8.979 1.536 13.985 -0.1241 -0.7499 -0.0216 8240TIP3 H189825 8.978 1.504 14.075 -3.7661 -1.6136 -0.2291 8240TIP3 H289826 8.995 1.458 13.932 0.4715 -0.4969 -0.2335 8241TIP3 OH289827 10.479 1.207 12.348 0.0931 0.1623 -0.2693 8241TIP3 H189828 10.395 1.218 12.303 0.2266 0.5029 -0.4369 8241TIP3 H289829 10.481 1.115 12.374 -0.4533 0.2177 -0.0206 8242TIP3 OH289830 10.250 2.400 10.799 0.9452 0.2392 0.3300 8242TIP3 H189831 10.221 2.416 10.889 2.5514 0.8635 0.7721 8242TIP3 H289832 10.341 2.371 10.808 0.5716 -1.5138 -1.0003 8243TIP3 OH289833 1.104 5.991 1.530 0.4798 -0.1144 -0.8264 8243TIP3 H189834 1.052 6.072 1.528 0.3679 -0.1686 -3.0639 8243TIP3 H289835 1.043 5.924 1.562 0.8346 0.7556 1.9821 8244TIP3 OH289836 5.380 12.067 11.371 -0.7561 -0.1272 0.1134 8244TIP3 H189837 5.325 12.119 11.313 0.4970 0.2251 -0.7965 8244TIP3 H289838 5.401 11.989 11.320 -0.3099 -0.1995 0.4041 8245TIP3 OH289839 5.148 12.237 9.773 -0.2648 -0.0459 -0.1684 8245TIP3 H189840 5.236 12.239 9.734 0.7728 0.1572 2.0338 8245TIP3 H289841 5.131 0.067 9.796 0.1270 -0.4034 1.7605 8246TIP3 OH289842 3.012 5.877 6.628 -0.3340 -0.2110 -0.1336 8246TIP3 H189843 3.100 5.853 6.597 0.3203 1.4207 0.3555 8246TIP3 H289844 3.027 5.916 6.714 -1.7154 -1.1871 0.5811 8247TIP3 OH289845 8.345 7.955 4.698 -0.5066 -0.0356 -0.2491 8247TIP3 H189846 8.327 8.049 4.710 1.1178 0.3108 -0.2805 8247TIP3 H289847 8.302 7.934 4.615 -0.1084 0.9200 -0.7183 8248TIP3 OH289848 8.796 3.720 2.602 0.2507 -0.1801 -0.0276 8248TIP3 H189849 8.742 3.739 2.526 0.4961 1.1911 0.1238 8248TIP3 H289850 8.855 3.795 2.610 1.5063 -1.1714 0.4045 8249TIP3 OH289851 9.270 0.710 1.187 0.7791 -1.0599 0.1068 8249TIP3 H189852 9.271 0.655 1.108 1.1319 -1.5185 0.4215 8249TIP3 H289853 9.319 0.788 1.162 -3.3019 1.2161 -1.7559 8250TIP3 OH289854 7.445 3.583 13.195 -0.3433 -0.1230 -0.6784 8250TIP3 H189855 7.419 3.675 13.196 0.0187 0.0179 1.9823 8250TIP3 H289856 7.502 3.575 13.118 1.5231 2.4918 0.2921 8251TIP3 OH289857 8.809 11.972 1.340 -0.0547 0.3851 -0.6180 8251TIP3 H189858 8.867 11.905 1.304 0.7085 1.2916 -1.1410 8251TIP3 H289859 8.792 11.944 1.430 0.0888 -0.5935 -0.8854 8252TIP3 OH289860 7.178 6.513 0.346 -0.0006 -0.6956 0.1249 8252TIP3 H189861 7.149 6.424 0.326 1.3440 -1.0603 -0.2546 8252TIP3 H289862 7.259 6.502 0.395 -0.4222 0.3109 1.1096 8253TIP3 OH289863 6.068 7.006 2.415 0.1772 0.1483 0.0377 8253TIP3 H189864 5.992 7.062 2.432 -0.3736 -0.6922 0.3703 8253TIP3 H289865 6.127 7.023 2.489 0.3705 0.8752 -0.2734 8254TIP3 OH289866 7.434 0.176 10.826 0.6904 0.8150 -0.4363 8254TIP3 H189867 7.382 0.233 10.883 -0.0198 1.2312 -1.4766 8254TIP3 H289868 7.500 0.138 10.885 -0.1068 1.1116 0.6917 8255TIP3 OH289869 1.284 11.716 9.588 0.1661 0.0317 -1.1233 8255TIP3 H189870 1.189 11.715 9.580 0.2426 0.7326 -2.3501 8255TIP3 H289871 1.306 11.809 9.590 0.7708 -0.1103 0.1478 8256TIP3 OH289872 7.542 3.559 4.692 -0.6223 0.0836 0.2396 8256TIP3 H189873 7.602 3.602 4.631 0.6241 0.8374 1.8836 8256TIP3 H289874 7.572 3.588 4.778 -3.6472 0.8309 1.1496 8257TIP3 OH289875 7.277 11.496 12.934 0.0708 0.1850 0.7479 8257TIP3 H189876 7.332 11.556 12.984 1.1241 0.0404 -0.1877 8257TIP3 H289877 7.336 11.424 12.909 -0.3495 0.3479 -0.8388 8258TIP3 OH289878 2.694 3.554 3.788 0.3275 0.4107 -0.8623 8258TIP3 H189879 2.758 3.614 3.751 -0.6962 1.2156 -1.3697 8258TIP3 H289880 2.707 3.559 3.882 1.2339 0.2931 -0.9712 8259TIP3 OH289881 12.010 7.686 2.234 -0.3399 0.6739 -0.1688 8259TIP3 H189882 12.028 7.674 2.141 0.4700 -0.2418 0.0830 8259TIP3 H289883 11.915 7.693 2.239 -0.4310 0.2215 -1.0265 8260TIP3 OH289884 10.779 7.212 12.366 -0.2214 -0.1047 0.2795 8260TIP3 H189885 10.827 7.294 12.361 -1.0162 0.3296 -0.8414 8260TIP3 H289886 10.728 7.218 12.447 -0.0367 0.3781 0.3591 8261TIP3 OH289887 8.874 4.836 13.669 0.3972 0.4701 0.3243 8261TIP3 H189888 8.925 4.758 13.651 -1.4648 -0.4379 -1.2719 8261TIP3 H289889 8.857 4.832 13.764 0.4596 -0.9593 0.2919 8262TIP3 OH289890 5.454 8.911 10.931 -0.0367 -0.0669 0.7470 8262TIP3 H189891 5.521 8.856 10.889 -0.7563 0.0766 -0.6458 8262TIP3 H289892 5.425 8.859 11.006 1.0335 -0.4972 0.8874 8263TIP3 OH289893 0.697 10.773 12.915 -0.1748 0.1502 0.0963 8263TIP3 H189894 0.667 10.682 12.918 -0.0917 0.0864 -0.8052 8263TIP3 H289895 0.665 10.811 12.997 -1.6776 -0.2466 -0.2588 8264TIP3 OH289896 10.256 10.166 12.325 0.2421 0.3440 -0.6396 8264TIP3 H189897 10.190 10.116 12.277 0.8251 -0.4006 -0.6769 8264TIP3 H289898 10.285 10.107 12.395 1.6087 0.2685 -1.2512 8265TIP3 OH289899 10.550 8.888 11.840 -0.8376 -0.4933 0.4901 8265TIP3 H189900 10.643 8.881 11.859 -0.5795 -0.4164 -0.6758 8265TIP3 H289901 10.509 8.822 11.897 0.0449 -1.2960 0.2211 8266TIP3 OH289902 4.847 12.078 3.138 0.1385 0.0483 -0.4560 8266TIP3 H189903 4.835 12.003 3.197 0.9074 2.5296 3.2322 8266TIP3 H289904 4.759 12.096 3.103 -0.6966 -0.7084 1.1510 8267TIP3 OH289905 0.775 6.488 13.658 0.7361 0.3307 -0.4755 8267TIP3 H189906 0.782 6.580 13.683 0.8672 -0.0046 0.7904 8267TIP3 H289907 0.839 6.477 13.587 1.7567 0.8915 0.3369 8268TIP3 OH289908 6.440 8.565 3.168 -0.0131 0.0757 -0.4545 8268TIP3 H189909 6.440 8.570 3.264 -0.7665 0.6628 -0.4784 8268TIP3 H289910 6.515 8.618 3.141 -1.5102 2.4504 -0.2735 8269TIP3 OH289911 0.661 1.790 3.549 0.5326 0.1456 -0.1395 8269TIP3 H189912 0.687 1.833 3.468 0.1622 1.8635 0.6034 8269TIP3 H289913 0.568 1.769 3.536 0.2828 1.0624 0.0735 8270TIP3 OH289914 4.096 12.077 10.589 0.8593 -0.0488 -0.0359 8270TIP3 H189915 4.001 12.073 10.590 0.8484 0.1541 1.0763 8270TIP3 H289916 4.116 12.161 10.549 0.5788 -0.0897 -0.2676 8271TIP3 OH289917 11.019 1.127 11.839 0.2497 -0.0245 -0.3314 8271TIP3 H189918 11.026 1.064 11.910 -1.3603 -0.4638 -0.5153 8271TIP3 H289919 11.066 1.086 11.766 0.0262 -0.5896 -0.1632 8272TIP3 OH289920 3.501 1.031 14.103 -0.2199 -0.3600 -0.0619 8272TIP3 H189921 3.505 1.097 14.172 -1.6216 1.3079 -1.5099 8272TIP3 H289922 3.577 0.975 14.120 1.7278 2.2733 0.5458 8273TIP3 OH289923 5.484 3.512 10.526 -0.1661 0.1652 0.2730 8273TIP3 H189924 5.475 3.476 10.615 -0.4958 -0.5515 -0.0450 8273TIP3 H289925 5.481 3.607 10.539 -1.9696 0.0654 0.8744 8274TIP3 OH289926 1.980 3.569 13.151 0.1715 0.5501 0.3101 8274TIP3 H189927 2.047 3.606 13.094 1.0888 -2.5842 -0.8519 8274TIP3 H289928 1.898 3.586 13.105 0.7339 -0.3446 -1.1146 8275TIP3 OH289929 9.139 3.584 10.831 0.4090 0.1498 -0.1688 8275TIP3 H189930 9.127 3.498 10.872 -1.2238 0.2569 -0.3356 8275TIP3 H289931 9.223 3.615 10.865 0.1692 -0.7226 1.3469 8276TIP3 OH289932 11.881 5.097 3.471 -0.0388 -0.0042 0.2074 8276TIP3 H189933 11.962 5.099 3.521 -1.5400 -0.3823 2.8792 8276TIP3 H289934 11.848 5.187 3.476 -0.1731 -0.0344 -0.1403 8277TIP3 OH289935 11.802 2.764 1.569 -0.2048 0.7260 0.1622 8277TIP3 H189936 11.783 2.700 1.500 3.2179 1.2211 -1.4324 8277TIP3 H289937 11.771 2.847 1.533 -1.4432 0.5263 0.7183 8278TIP3 OH289938 6.525 7.103 12.710 0.4488 -0.3712 0.0143 8278TIP3 H189939 6.619 7.091 12.696 0.4664 -1.9277 1.2605 8278TIP3 H289940 6.492 7.016 12.733 -1.2559 0.2043 -0.0719 8279TIP3 OH289941 12.001 11.970 12.663 -0.3144 0.3139 -0.1097 8279TIP3 H189942 11.982 11.878 12.649 0.9307 -0.0856 0.6962 8279TIP3 H289943 12.050 11.997 12.586 0.1047 0.0550 0.0618 8280TIP3 OH289944 10.156 9.148 3.040 -0.2022 0.0888 -0.2566 8280TIP3 H189945 10.248 9.133 3.018 -1.0661 -3.7812 -2.0966 8280TIP3 H289946 10.152 9.139 3.136 1.2671 -0.1003 -0.1936 8281TIP3 OH289947 1.544 3.879 2.290 -0.5495 0.1875 0.0998 8281TIP3 H189948 1.593 3.798 2.272 0.5873 0.4715 1.7081 8281TIP3 H289949 1.455 3.859 2.262 -0.1640 -1.4123 -0.1303 8282TIP3 OH289950 4.706 6.051 12.597 0.2301 -0.1629 -0.2132 8282TIP3 H189951 4.643 5.980 12.609 0.1813 -0.0136 0.4488 8282TIP3 H289952 4.742 6.037 12.509 0.7764 -1.4605 0.1922 8283TIP3 OH289953 0.047 8.365 11.017 -0.2089 -0.2195 0.3477 8283TIP3 H189954 0.099 8.328 10.945 0.5746 1.0615 0.2078 8283TIP3 H289955 0.108 8.371 11.090 -0.2776 0.8047 0.3448 8284TIP3 OH289956 7.176 3.922 12.725 -0.3547 -0.0391 0.3084 8284TIP3 H189957 7.102 3.861 12.718 0.7273 -1.3630 -0.0654 8284TIP3 H289958 7.162 3.986 12.655 -0.7071 -0.7875 -0.3218 8285TIP3 OH289959 10.889 6.438 3.456 -0.3614 0.4753 -0.1619 8285TIP3 H189960 10.981 6.453 3.438 -0.3932 1.2473 0.3006 8285TIP3 H289961 10.862 6.374 3.390 0.6131 -0.1206 -0.0071 8286TIP3 OH289962 7.657 11.588 14.143 -0.0145 -0.5182 -0.0709 8286TIP3 H189963 7.732 11.529 14.144 -0.5077 -1.1701 -0.3875 8286TIP3 H289964 7.606 11.562 14.066 -0.5386 -0.0588 0.1061 8287TIP3 OH289965 11.692 11.809 11.061 -0.1579 0.8308 -0.1827 8287TIP3 H189966 11.701 11.861 10.982 -0.1176 0.0128 -0.7333 8287TIP3 H289967 11.777 11.816 11.104 -0.8436 3.0688 0.9571 8288TIP3 OH289968 3.906 10.462 12.395 -0.0943 0.4804 0.2282 8288TIP3 H189969 3.960 10.480 12.318 1.1283 -1.6385 0.5216 8288TIP3 H289970 3.904 10.546 12.443 1.8347 0.9869 -0.4800 8289TIP3 OH289971 4.186 10.620 0.411 -0.4159 0.0793 0.1890 8289TIP3 H189972 4.136 10.592 0.335 1.7315 2.0744 -2.1287 8289TIP3 H289973 4.136 10.693 0.448 -0.6397 0.1817 -0.3152 8290TIP3 OH289974 11.034 10.699 9.064 -0.4473 -0.0883 0.2662 8290TIP3 H189975 11.011 10.612 9.033 0.6287 -0.5871 0.8139 8290TIP3 H289976 11.019 10.696 9.159 -0.6149 0.3956 0.2607 8291TIP3 OH289977 4.137 3.871 3.142 -0.4800 0.2238 -0.0672 8291TIP3 H189978 4.204 3.894 3.207 -1.6868 -0.0776 1.3409 8291TIP3 H289979 4.180 3.806 3.086 0.4067 0.0291 0.8111 8292TIP3 OH289980 5.349 1.385 3.792 0.5005 0.5248 -0.7854 8292TIP3 H189981 5.264 1.416 3.761 -1.1583 -0.7515 2.0376 8292TIP3 H289982 5.367 1.437 3.870 0.4460 -1.5783 0.7337 8293TIP3 OH289983 1.106 7.620 3.211 -0.4386 -0.3103 0.1636 8293TIP3 H189984 1.185 7.575 3.239 -0.3439 -0.6740 -0.6527 8293TIP3 H289985 1.096 7.596 3.119 -2.1985 -1.3166 0.5716 8294TIP3 OH289986 9.380 2.370 13.057 0.1473 0.3897 -0.2171 8294TIP3 H189987 9.401 2.310 13.129 -0.2564 0.3076 -0.1636 8294TIP3 H289988 9.423 2.332 12.981 0.6159 0.5011 -0.0114 8295TIP3 OH289989 2.844 7.901 10.381 -0.5474 0.2649 0.2621 8295TIP3 H189990 2.830 7.882 10.474 0.5084 0.9502 0.5791 8295TIP3 H289991 2.761 7.939 10.352 -0.2496 2.0202 1.4898 8296TIP3 OH289992 10.623 11.747 0.809 -0.0596 0.4657 0.1250 8296TIP3 H189993 10.552 11.807 0.833 -1.5167 -0.6433 -1.1744 8296TIP3 H289994 10.578 11.671 0.771 1.7576 -1.1075 0.9534 8297TIP3 OH289995 3.708 0.318 9.777 -0.5272 0.2435 -0.0781 8297TIP3 H189996 3.730 0.398 9.825 -2.5789 1.3411 -0.8415 8297TIP3 H289997 3.725 0.339 9.685 0.3725 -0.7608 -0.1657 8298TIP3 OH289998 8.114 10.048 12.776 -0.0788 0.0997 -0.6691 8298TIP3 H189999 8.128 10.135 12.737 1.9607 0.2672 0.3274 8298TIP3 H290000 8.146 9.987 12.710 0.1226 0.1920 -0.6565 8299TIP3 OH290001 10.568 6.919 11.679 -0.1267 -0.1974 0.2152 8299TIP3 H190002 10.651 6.911 11.727 -1.0514 -0.7102 1.8350 8299TIP3 H290003 10.541 6.828 11.663 0.7545 -0.0702 -2.5036 8300TIP3 OH290004 8.434 8.580 2.504 0.3687 0.0241 -0.3590 8300TIP3 H190005 8.512 8.526 2.493 0.0747 -0.2658 -1.0670 8300TIP3 H290006 8.446 8.653 2.443 0.0727 -0.0437 -0.5029 8301TIP3 OH290007 5.962 5.025 3.902 0.0105 1.1719 0.6137 8301TIP3 H190008 5.873 5.019 3.868 0.4167 -1.3904 -0.2423 8301TIP3 H290009 5.973 5.117 3.926 -1.6900 2.3208 -2.4834 8302TIP3 OH290010 7.393 0.959 0.072 0.0179 -0.2483 0.6044 8302TIP3 H190011 7.443 0.880 0.091 0.5240 0.4308 2.2648 8302TIP3 H290012 7.453 1.031 0.091 -0.7749 0.5646 0.1424 8303TIP3 OH290013 7.326 4.177 4.507 0.2405 0.3833 -0.2223 8303TIP3 H190014 7.402 4.148 4.558 0.5779 1.0927 -0.3084 8303TIP3 H290015 7.344 4.149 4.417 -0.5220 -1.1941 0.0737 8304TIP3 OH290016 8.204 7.673 12.869 -0.1504 -0.4990 0.0376 8304TIP3 H190017 8.128 7.652 12.815 -1.9017 -1.7340 2.7623 8304TIP3 H290018 8.231 7.760 12.841 -1.6453 -0.6358 -2.0012 8305TIP3 OH290019 0.031 6.662 0.655 -0.6278 -0.4768 0.4438 8305TIP3 H190020 0.044 6.585 0.712 1.6218 -2.0945 -2.0175 8305TIP3 H290021 0.006 6.732 0.715 0.4159 -2.3397 3.2656 8306TIP3 OH290022 0.418 7.974 3.275 -0.4149 -0.0378 -0.3771 8306TIP3 H190023 0.487 8.038 3.260 -0.3929 0.0324 0.0284 8306TIP3 H290024 0.450 7.894 3.234 0.6977 -0.5080 1.3260 8307TIP3 OH290025 5.234 5.161 0.560 -0.2696 0.2315 -0.1695 8307TIP3 H190026 5.320 5.190 0.591 -1.0677 2.0788 0.4521 8307TIP3 H290027 5.174 5.190 0.628 -1.1339 -4.0160 1.1848 8308TIP3 OH290028 4.601 3.556 4.432 0.6206 0.2039 -0.0149 8308TIP3 H190029 4.511 3.541 4.459 0.6028 2.6457 1.6349 8308TIP3 H290030 4.611 3.506 4.350 -1.5228 -1.8183 0.8527 8309TIP3 OH290031 5.692 12.256 11.792 -0.4141 0.1196 0.7809 8309TIP3 H190032 5.656 12.208 11.867 0.4656 -2.1569 -0.1657 8309TIP3 H290033 5.664 12.206 11.715 -0.7850 2.0570 -0.4221 8310TIP3 OH290034 0.263 8.368 4.245 0.1224 -0.7282 0.0845 8310TIP3 H190035 0.275 8.274 4.250 -1.4341 -0.9327 0.2235 8310TIP3 H290036 0.246 8.396 4.335 1.3300 -0.1738 0.1742 8311TIP3 OH290037 6.361 10.622 2.965 0.2029 -0.3719 0.1432 8311TIP3 H190038 6.381 10.556 2.898 -2.1507 0.5962 -1.6478 8311TIP3 H290039 6.272 10.599 2.995 0.6443 0.0805 1.9168 8312TIP3 OH290040 6.080 7.996 0.265 -0.9755 -0.0273 -0.0716 8312TIP3 H190041 5.993 7.980 0.227 -0.1593 -0.4919 -1.8395 8312TIP3 H290042 6.084 8.091 0.275 -2.1731 -0.0831 1.3295 8313TIP3 OH290043 4.493 7.635 13.344 0.2511 0.3300 -0.5231 8313TIP3 H190044 4.561 7.700 13.361 -1.8983 2.4880 0.5942 8313TIP3 H290045 4.428 7.682 13.292 -1.0878 -1.1213 -0.2338 8314TIP3 OH290046 12.255 0.965 3.298 0.6241 -0.3176 -0.3012 8314TIP3 H190047 0.049 0.997 3.228 0.3488 2.9897 0.8222 8314TIP3 H290048 0.055 0.936 3.366 0.9674 0.4495 -0.2723 8315TIP3 OH290049 7.803 4.434 1.022 0.3300 0.2922 0.1281 8315TIP3 H190050 7.743 4.370 0.984 -0.9521 0.7603 1.3053 8315TIP3 H290051 7.805 4.411 1.115 0.9846 1.0875 0.3142 8316TIP3 OH290052 7.794 4.304 1.270 -0.1982 0.4306 -0.2920 8316TIP3 H190053 7.881 4.308 1.310 -0.1167 -0.5137 -0.3495 8316TIP3 H290054 7.761 4.217 1.293 -0.6156 0.3107 -1.2999 8317TIP3 OH290055 0.823 3.325 3.932 0.4333 -0.3154 -0.3526 8317TIP3 H190056 0.756 3.302 3.997 1.6437 -1.9623 0.3684 8317TIP3 H290057 0.808 3.264 3.860 1.5610 -1.1597 0.1093 8318TIP3 OH290058 7.744 6.677 11.306 -0.7293 -0.3832 0.3938 8318TIP3 H190059 7.700 6.595 11.281 0.6483 -1.0591 0.1132 8318TIP3 H290060 7.827 6.649 11.343 -0.5239 0.8801 0.9159 8319TIP3 OH290061 8.023 7.032 0.815 0.3324 -0.2627 0.5536 8319TIP3 H190062 8.033 6.944 0.778 0.1450 -0.8065 1.7658 8319TIP3 H290063 8.094 7.040 0.878 -0.4714 -0.0757 1.4551 8320TIP3 OH290064 1.801 1.903 2.802 -0.1004 -0.4711 0.0226 8320TIP3 H190065 1.733 1.917 2.868 0.4884 -0.7977 0.7180 8320TIP3 H290066 1.798 1.810 2.782 -1.9587 0.0037 -2.3234 8321TIP3 OH290067 2.665 12.027 13.177 0.8027 -0.1502 -0.1692 8321TIP3 H190068 2.695 12.117 13.185 1.9304 -0.6649 2.4907 8321TIP3 H290069 2.667 11.993 13.267 -1.6034 -2.2145 -0.7812 8322TIP3 OH290070 10.963 0.019 1.186 0.3036 0.5319 0.0425 8322TIP3 H190071 10.913 12.218 1.133 0.3959 1.8743 -1.6723 8322TIP3 H290072 11.029 12.226 1.230 1.8463 -0.4026 -3.1191 8323TIP3 OH290073 1.055 1.183 11.489 -0.3429 0.5783 -0.4639 8323TIP3 H190074 1.110 1.110 11.519 -0.1844 0.2917 -1.3972 8323TIP3 H290075 1.030 1.158 11.399 -0.3945 1.6122 -0.7504 8324TIP3 OH290076 9.786 5.936 0.377 0.2997 -0.3852 0.8945 8324TIP3 H190077 9.832 5.988 0.311 0.6808 0.3994 1.7521 8324TIP3 H290078 9.832 5.956 0.459 0.3778 -1.9951 1.2731 8325TIP3 OH290079 9.262 1.771 1.453 0.3460 0.4425 -0.2341 8325TIP3 H190080 9.270 1.770 1.358 -0.9739 -2.4053 -0.4236 8325TIP3 H290081 9.179 1.814 1.471 0.6290 1.0419 -0.3521 8326TIP3 OH290082 0.032 11.559 4.317 0.2190 0.3089 0.0702 8326TIP3 H190083 12.223 11.495 4.303 -1.3496 1.9862 -0.1998 8326TIP3 H290084 0.109 11.519 4.277 -0.5972 -1.5554 0.2614 8327TIP3 OH290085 4.991 0.302 4.308 -0.0147 -0.2464 -0.0433 8327TIP3 H190086 5.077 0.290 4.349 0.0610 -0.4899 -0.2642 8327TIP3 H290087 4.999 0.256 4.224 -0.1316 0.3185 -0.3696 8328TIP3 OH290088 7.839 4.552 9.534 -0.6305 0.3306 -0.2303 8328TIP3 H190089 7.807 4.631 9.491 -3.7514 -0.8831 -0.4134 8328TIP3 H290090 7.823 4.482 9.470 0.0994 -0.7372 0.7114 8329TIP3 OH290091 7.385 0.314 2.051 -0.0222 -0.2345 -0.5218 8329TIP3 H190092 7.338 0.396 2.035 -0.2282 -0.1144 0.5986 8329TIP3 H290093 7.443 0.334 2.124 -0.0146 -1.0629 -0.2889 8330TIP3 OH290094 2.738 2.179 9.947 -0.2056 0.2991 -0.0282 8330TIP3 H190095 2.683 2.160 9.871 1.0455 1.0289 -1.1550 8330TIP3 H290096 2.691 2.140 10.020 -3.3450 2.7140 -0.5564 8331TIP3 OH290097 6.103 10.489 10.011 0.1604 -0.3445 0.3554 8331TIP3 H190098 6.127 10.489 10.103 -0.7543 0.2872 0.6037 8331TIP3 H290099 6.162 10.425 9.971 1.9536 0.8116 0.9965 8332TIP3 OH290100 9.897 0.050 4.740 0.1339 0.0712 0.9016 8332TIP3 H190101 9.848 0.067 4.659 -1.2022 -1.8550 1.2425 8332TIP3 H290102 9.831 0.019 4.802 1.3676 0.1330 2.2897 8333TIP3 OH290103 8.464 4.369 4.862 -0.1933 -0.2688 -0.7213 8333TIP3 H190104 8.527 4.372 4.790 2.1468 -0.6928 1.1843 8333TIP3 H290105 8.407 4.295 4.841 0.5193 -0.4556 -2.0700 8334TIP3 OH290106 9.024 1.072 2.637 -0.0885 0.0147 -0.2515 8334TIP3 H190107 9.033 1.117 2.554 -0.3508 0.3931 -0.0729 8334TIP3 H290108 8.930 1.059 2.649 0.0328 -2.7453 -1.4564 8335TIP3 OH290109 8.917 4.324 10.423 0.1196 0.4903 0.0476 8335TIP3 H190110 8.872 4.241 10.441 1.2771 -0.4863 -1.3411 8335TIP3 H290111 8.848 4.389 10.421 -1.0545 -0.7343 -0.5722 8336TIP3 OH290112 3.316 11.608 10.074 -0.2667 -0.4115 0.3852 8336TIP3 H190113 3.394 11.639 10.118 -0.1903 0.6836 -0.4599 8336TIP3 H290114 3.245 11.660 10.111 -0.0347 1.4733 -1.6038 8337TIP3 OH290115 2.019 2.432 13.397 0.0192 0.3249 -0.4284 8337TIP3 H190116 2.028 2.458 13.305 -0.8856 0.6141 -0.4474 8337TIP3 H290117 1.928 2.401 13.403 0.6984 -1.7605 -0.1431 8338TIP3 OH290118 11.627 7.456 3.975 -0.0080 0.0402 -0.7022 8338TIP3 H190119 11.593 7.489 3.893 0.2312 -2.1610 -1.7606 8338TIP3 H290120 11.565 7.389 4.002 -0.2241 0.9016 1.0893 8339TIP3 OH290121 2.638 0.141 13.345 -0.1560 0.3084 -0.2549 8339TIP3 H190122 2.620 0.233 13.324 1.4347 0.7508 0.1982 8339TIP3 H290123 2.701 0.113 13.279 1.3504 0.3410 1.1233 8340TIP3 OH290124 2.601 11.960 11.439 -0.3998 -0.2525 -0.2236 8340TIP3 H190125 2.646 12.045 11.440 -1.6073 0.4079 0.4255 8340TIP3 H290126 2.584 11.941 11.532 2.2268 -2.5514 -0.0821 8341TIP3 OH290127 5.703 8.602 3.783 0.1961 0.3534 0.0197 8341TIP3 H190128 5.713 8.676 3.723 -0.3940 1.4864 1.2635 8341TIP3 H290129 5.612 8.606 3.810 -0.1266 -1.4810 -0.6628 8342TIP3 OH290130 5.366 12.207 5.005 -0.6342 0.6931 -0.2172 8342TIP3 H190131 5.298 12.174 4.947 0.9267 0.3843 -1.9669 8342TIP3 H290132 5.446 12.204 4.953 0.0379 5.3354 0.1031 8343TIP3 OH290133 3.734 0.544 5.233 -0.1775 0.6135 0.2304 8343TIP3 H190134 3.690 0.570 5.314 0.7740 -2.7131 2.0004 8343TIP3 H290135 3.664 0.513 5.177 -0.7973 2.5183 -0.1246 8344TIP3 OH290136 0.815 11.471 2.441 -0.1923 -0.0732 0.0354 8344TIP3 H190137 0.883 11.456 2.376 -1.4324 -2.4165 -0.8353 8344TIP3 H290138 0.811 11.566 2.450 1.0408 0.2479 -2.1732 8345TIP3 OH290139 5.716 11.030 3.661 0.2543 0.8483 -0.2035 8345TIP3 H190140 5.679 11.088 3.727 1.4894 1.1125 0.2857 8345TIP3 H290141 5.770 11.086 3.605 0.0632 0.4551 -0.8000 8346TIP3 OH290142 8.511 0.202 12.255 0.1748 -0.6088 0.1535 8346TIP3 H190143 8.452 0.248 12.196 -2.0815 -2.6750 0.6056 8346TIP3 H290144 8.508 0.252 12.336 -0.6006 -0.4338 0.0234 8347TIP3 OH290145 10.799 9.284 4.297 -0.0519 -0.1800 -0.1874 8347TIP3 H190146 10.710 9.284 4.261 -0.2978 -1.4088 0.4004 8347TIP3 H290147 10.787 9.278 4.392 0.6593 -0.9444 -0.1344 8348TIP3 OH290148 8.367 12.228 12.241 -0.2761 -0.2543 -0.6167 8348TIP3 H190149 8.431 0.038 12.239 0.3782 -0.8076 0.0697 8348TIP3 H290150 8.304 12.253 12.308 0.7330 -0.9525 0.6344 8349TIP3 OH290151 4.200 5.659 3.660 0.2953 -0.5168 0.1212 8349TIP3 H190152 4.188 5.585 3.719 0.2587 -0.3630 0.3039 8349TIP3 H290153 4.291 5.686 3.672 -0.1219 0.4857 1.2324 8350TIP3 OH290154 0.190 10.209 12.638 0.0182 -0.4782 0.3898 8350TIP3 H190155 0.135 10.141 12.676 -2.1717 1.2564 0.5533 8350TIP3 H290156 0.143 10.291 12.657 1.4372 0.8973 -1.6262 8351TIP3 OH290157 9.994 4.932 4.262 0.6547 0.1689 0.4046 8351TIP3 H190158 10.048 4.919 4.184 -0.2238 -3.0421 0.1932 8351TIP3 H290159 9.904 4.924 4.230 0.2768 -0.8866 1.6662 8352TIP3 OH290160 7.482 10.262 14.035 -0.7017 0.2780 -0.1709 8352TIP3 H190161 7.390 10.235 14.027 -0.5943 0.0775 -0.7936 8352TIP3 H290162 7.482 10.324 14.108 -1.0565 -0.9390 0.8978 8353TIP3 OH290163 8.334 10.703 4.289 -0.5128 -0.0152 0.2597 8353TIP3 H190164 8.345 10.787 4.335 -2.0751 1.3184 -1.6097 8353TIP3 H290165 8.241 10.702 4.264 -0.3891 -2.0640 -0.2757 8354TIP3 OH290166 5.111 0.288 12.583 0.1050 0.2107 -0.1440 8354TIP3 H190167 5.043 0.283 12.515 -2.0421 -0.6906 1.9246 8354TIP3 H290168 5.121 0.197 12.613 0.4989 0.6882 1.2023 8355TIP3 OH290169 1.278 3.484 3.730 -0.1251 -0.3612 0.5001 8355TIP3 H190170 1.341 3.490 3.802 0.4909 0.8766 -0.1170 8355TIP3 H290171 1.245 3.573 3.720 -0.3315 -0.5551 -0.6330 8356TIP3 OH290172 9.551 0.115 9.615 -0.2058 0.0386 0.0712 8356TIP3 H190173 9.600 0.120 9.697 -0.4328 0.1607 0.1999 8356TIP3 H290174 9.552 0.205 9.582 -1.4758 0.3146 0.7347 8357TIP3 OH290175 9.695 7.966 4.783 -0.2076 -0.1988 0.5019 8357TIP3 H190176 9.686 7.967 4.688 0.6288 -1.1867 0.3918 8357TIP3 H290177 9.612 7.931 4.815 -0.9247 1.1763 0.2268 8358TIP3 OH290178 10.693 0.453 2.524 0.6952 -0.3051 0.2380 8358TIP3 H190179 10.768 0.394 2.529 0.8836 -0.0909 0.0005 8358TIP3 H290180 10.620 0.402 2.559 1.1862 -0.1147 1.6197 8359TIP3 OH290181 9.165 10.000 11.408 0.1629 -0.1049 0.0220 8359TIP3 H190182 9.184 10.068 11.472 1.4780 1.4579 -1.9255 8359TIP3 H290183 9.234 10.008 11.343 -0.4929 -2.3562 -1.0553 8360TIP3 OH290184 9.548 6.456 12.882 0.0210 -0.6635 -0.1365 8360TIP3 H190185 9.593 6.476 12.964 -0.3595 -1.1798 0.2048 8360TIP3 H290186 9.456 6.475 12.900 -0.2741 -2.1397 0.0218 8361TIP3 OH290187 1.969 10.215 5.428 0.3663 0.6931 0.1498 8361TIP3 H190188 2.048 10.176 5.389 0.6479 -1.1757 2.3825 8361TIP3 H290189 2.002 10.270 5.499 -0.3003 0.5024 0.6150 8362TIP3 OH290190 11.926 5.332 11.798 -0.2720 0.6704 -0.2533 8362TIP3 H190191 11.926 5.428 11.806 1.0862 0.6125 1.0174 8362TIP3 H290192 11.887 5.301 11.880 2.1679 0.1629 0.8303 8363TIP3 OH290193 2.320 1.240 1.791 0.0361 0.1701 0.3894 8363TIP3 H190194 2.265 1.169 1.824 -1.9831 1.1245 -0.7094 8363TIP3 H290195 2.321 1.227 1.697 1.2205 0.5439 0.3399 8364TIP3 OH290196 6.735 2.651 13.351 0.0084 0.2228 -0.1255 8364TIP3 H190197 6.668 2.719 13.356 0.7704 1.0322 -0.6400 8364TIP3 H290198 6.782 2.670 13.270 0.7281 -0.4654 0.1219 8365TIP3 OH290199 8.331 10.098 0.318 0.3642 -0.2199 -0.3896 8365TIP3 H190200 8.262 10.094 0.384 -0.4401 0.2808 -1.1781 8365TIP3 H290201 8.406 10.138 0.363 -0.0523 -0.2181 0.3082 8366TIP3 OH290202 1.847 7.179 10.838 -0.5614 -0.2015 -0.1748 8366TIP3 H190203 1.819 7.242 10.904 0.0352 0.4976 -0.5854 8366TIP3 H290204 1.938 7.158 10.862 0.0514 0.9166 -1.4051 8367TIP3 OH290205 6.812 5.321 11.621 -0.4908 0.1103 -0.0620 8367TIP3 H190206 6.746 5.281 11.565 -0.4938 -1.4381 0.9976 8367TIP3 H290207 6.776 5.316 11.709 0.3378 0.7597 0.3303 8368TIP3 OH290208 6.490 7.478 9.810 0.4607 -0.3546 -0.0381 8368TIP3 H190209 6.424 7.494 9.877 -0.5119 0.5028 -1.1557 8368TIP3 H290210 6.499 7.562 9.764 2.3096 -0.4632 0.0603 8369TIP3 OH290211 8.712 0.441 4.167 0.7643 0.0766 -0.0434 8369TIP3 H190212 8.773 0.371 4.189 -1.2043 -1.5240 0.6171 8369TIP3 H290213 8.760 0.496 4.105 3.5231 0.0142 1.8474 8370TIP3 OH290214 7.257 0.947 3.157 -0.0630 0.6248 -0.1142 8370TIP3 H190215 7.333 0.889 3.146 0.7952 1.6973 -0.0406 8370TIP3 H290216 7.216 0.916 3.238 -2.2845 -2.7257 -2.2430 8371TIP3 OH290217 10.105 10.671 1.021 -0.6764 0.3901 -0.2816 8371TIP3 H190218 10.094 10.601 1.086 2.3557 0.1273 0.1042 8371TIP3 H290219 10.062 10.637 0.942 0.2607 -1.7245 0.0400 8372TIP3 OH290220 9.854 2.423 5.052 -0.3502 -0.2079 -0.1896 8372TIP3 H190221 9.787 2.361 5.023 0.8330 -1.1615 -1.0406 8372TIP3 H290222 9.904 2.375 5.119 -1.5844 1.1381 1.7685 8373TIP3 OH290223 3.158 1.060 3.636 0.2012 -0.2119 0.0439 8373TIP3 H190224 3.201 0.983 3.596 0.4399 0.3025 -0.7166 8373TIP3 H290225 3.083 1.077 3.579 1.1453 1.1791 -0.8412 8374TIP3 OH290226 8.987 7.510 9.192 0.3676 -0.2789 -0.4269 8374TIP3 H190227 9.032 7.428 9.215 -2.5201 -1.7751 0.4832 8374TIP3 H290228 8.988 7.513 9.097 -1.6067 -2.8482 -0.6532 8375TIP3 OH290229 11.515 11.276 5.268 0.2857 0.4361 0.3208 8375TIP3 H190230 11.484 11.360 5.302 -0.1718 -0.3366 1.9214 8375TIP3 H290231 11.594 11.257 5.319 -1.3883 -1.5899 2.3618 8376TIP3 OH290232 6.654 5.186 2.196 -0.0264 0.3993 -1.0575 8376TIP3 H190233 6.604 5.187 2.277 -1.1111 0.8322 -1.7031 8376TIP3 H290234 6.733 5.238 2.215 2.2908 -3.5166 1.1746 8377TIP3 OH290235 8.303 12.048 0.391 -0.2378 0.0622 -0.1961 8377TIP3 H190236 8.376 12.007 0.438 1.0734 1.6191 -0.7766 8377TIP3 H290237 8.267 12.112 0.452 -0.2677 0.2118 -0.3682 8378TIP3 OH290238 9.168 9.963 10.592 0.3139 0.1736 -0.5409 8378TIP3 H190239 9.131 9.965 10.504 -0.4572 -0.6744 -0.2597 8378TIP3 H290240 9.216 9.880 10.596 1.4774 0.8208 -0.5862 8379TIP3 OH290241 4.664 8.422 12.562 0.6191 0.2233 -0.1205 8379TIP3 H190242 4.686 8.372 12.483 -0.2965 -1.3359 0.5612 8379TIP3 H290243 4.651 8.355 12.629 0.2019 1.4520 1.0573 8380TIP3 OH290244 10.355 2.158 9.923 0.3428 0.7524 0.1346 8380TIP3 H190245 10.271 2.162 9.877 0.9831 0.9548 -1.0674 8380TIP3 H290246 10.419 2.189 9.859 1.3541 0.4889 0.9852 8381TIP3 OH290247 2.813 0.521 4.842 -0.2718 0.4288 -0.4705 8381TIP3 H190248 2.725 0.517 4.805 -0.7524 0.0957 0.6663 8381TIP3 H290249 2.806 0.475 4.925 1.3649 -1.0418 -1.0898 8382TIP3 OH290250 7.994 10.167 0.149 -0.2801 -0.4392 0.1030 8382TIP3 H190251 7.940 10.094 0.180 -1.8694 1.0343 1.0194 8382TIP3 H290252 8.036 10.200 0.229 -0.3472 0.2275 -0.1331 8383TIP3 OH290253 3.414 4.900 0.504 -0.0244 0.0816 -0.1732 8383TIP3 H190254 3.506 4.919 0.525 0.2055 -1.1720 0.0145 8383TIP3 H290255 3.368 4.981 0.524 0.9593 0.5573 0.2511 8384TIP3 OH290256 7.651 4.396 10.447 0.5298 0.0926 0.4451 8384TIP3 H190257 7.693 4.476 10.476 -0.7577 0.1207 2.3808 8384TIP3 H290258 7.721 4.330 10.446 1.6058 1.1834 -1.2231 8385TIP3 OH290259 9.514 7.280 11.549 -0.4354 0.1556 0.2211 8385TIP3 H190260 9.554 7.315 11.628 0.3996 -0.1220 -0.0709 8385TIP3 H290261 9.535 7.187 11.550 0.6794 0.3632 -0.9557 8386TIP3 OH290262 4.171 5.230 2.737 -0.2769 0.1998 -0.0421 8386TIP3 H190263 4.236 5.249 2.670 -0.6218 0.2627 -0.3652 8386TIP3 H290264 4.215 5.171 2.797 -0.0563 -0.0914 -0.4834 8387TIP3 OH290265 9.803 0.936 4.032 0.2826 0.4523 0.1958 8387TIP3 H190266 9.878 0.877 4.024 0.7869 1.2143 -0.9836 8387TIP3 H290267 9.827 0.997 4.102 0.5507 0.3857 0.1629 8388TIP3 OH290268 8.982 10.132 3.519 0.4908 -0.6240 -0.4261 8388TIP3 H190269 8.986 10.205 3.457 0.5561 -0.7006 -0.5126 8388TIP3 H290270 8.902 10.147 3.569 0.6669 -0.3194 -0.2281 8389TIP3 OH290271 8.524 7.144 11.412 0.4275 0.4104 0.3959 8389TIP3 H190272 8.445 7.090 11.407 -0.0384 1.1887 -0.9246 8389TIP3 H290273 8.497 7.229 11.377 0.3998 2.4650 4.6666 8390TIP3 OH290274 10.931 3.486 4.766 0.1347 0.3365 -0.3349 8390TIP3 H190275 10.911 3.571 4.804 0.2869 0.0444 0.4148 8390TIP3 H290276 10.858 3.430 4.792 0.4257 0.0388 -0.1528 8391TIP3 OH290277 8.666 8.726 4.671 0.3142 -0.0254 -0.9019 8391TIP3 H190278 8.618 8.770 4.741 -1.6103 -1.2890 -1.3431 8391TIP3 H290279 8.670 8.634 4.698 -0.0812 -0.4554 -2.2221 8392TIP3 OH290280 11.029 9.651 1.741 0.4542 -0.1789 -0.3014 8392TIP3 H190281 11.077 9.602 1.675 -0.1446 -3.3748 1.4398 8392TIP3 H290282 11.088 9.652 1.817 -1.3631 -2.6359 1.2840 8393TIP3 OH290283 9.253 7.570 2.507 -0.0662 -0.0620 0.2554 8393TIP3 H190284 9.302 7.498 2.547 -1.0238 -1.4911 -1.0511 8393TIP3 H290285 9.315 7.608 2.444 -0.1163 -0.9137 -0.3299 8394TIP3 OH290286 12.250 2.979 11.980 -0.3381 -0.5110 -0.3155 8394TIP3 H190287 0.024 2.972 11.891 -1.1821 0.5424 -0.7522 8394TIP3 H290288 12.199 2.899 11.992 -0.1168 -0.7202 -0.7355 8395TIP3 OH290289 1.609 10.062 12.511 0.9982 -0.1669 -0.1970 8395TIP3 H190290 1.630 10.065 12.418 -0.8934 0.7625 -0.6420 8395TIP3 H290291 1.692 10.081 12.555 1.5426 1.3113 -1.7669 8396TIP3 OH290292 10.679 9.947 1.508 -0.1639 -0.4170 -0.3410 8396TIP3 H190293 10.716 9.867 1.545 -0.5348 0.2089 1.5292 8396TIP3 H290294 10.742 10.015 1.531 -0.0670 -0.0900 -1.5232 8397TIP3 OH290295 4.916 10.150 11.459 0.3026 -0.2208 -0.5152 8397TIP3 H190296 4.982 10.199 11.507 -1.0323 1.7773 -0.6141 8397TIP3 H290297 4.954 10.138 11.372 0.7354 0.4702 -0.4282 8398TIP3 OH290298 7.522 2.432 12.142 0.3985 -0.0103 0.1530 8398TIP3 H190299 7.579 2.446 12.218 -0.4149 -0.1542 0.7965 8398TIP3 H290300 7.440 2.475 12.165 0.1861 0.0778 -0.7158 8399TIP3 OH290301 8.714 5.590 9.905 0.7786 0.0024 -0.3509 8399TIP3 H190302 8.713 5.626 9.994 -1.0801 -1.5822 0.3459 8399TIP3 H290303 8.780 5.521 9.908 -1.2229 -2.0063 0.7467 8400TIP3 OH290304 3.071 5.044 13.991 0.0470 -0.0486 0.8170 8400TIP3 H190305 3.139 5.079 13.934 -0.4049 -0.1966 0.1844 8400TIP3 H290306 2.998 5.023 13.933 -1.1826 1.6188 1.6562 8401TIP3 OH290307 5.604 1.243 1.450 -0.0955 -0.1078 0.3852 8401TIP3 H190308 5.559 1.173 1.497 1.1363 -1.3866 -0.2540 8401TIP3 H290309 5.643 1.200 1.374 -0.1892 1.4816 -0.6276 8402TIP3 OH290310 11.669 2.668 4.488 0.2091 -0.3439 0.1648 8402TIP3 H190311 11.661 2.634 4.398 0.0599 -0.4632 0.2224 8402TIP3 H290312 11.610 2.744 4.490 0.0130 -0.4976 0.2369 8403TIP3 OH290313 3.043 1.083 2.763 0.2021 0.6507 0.6902 8403TIP3 H190314 3.003 1.038 2.838 -2.4634 -0.2605 -1.1129 8403TIP3 H290315 3.052 1.174 2.792 -0.6951 0.3215 2.1510 8404TIP3 OH290316 9.635 4.366 12.193 -0.6189 0.6808 -0.0158 8404TIP3 H190317 9.672 4.437 12.245 -0.2830 0.2786 0.3027 8404TIP3 H290318 9.622 4.295 12.256 2.1946 -0.7472 -0.8870 8405TIP3 OH290319 2.314 8.127 2.047 0.0544 -0.0954 -0.1097 8405TIP3 H190320 2.249 8.073 2.092 0.0989 0.2481 0.3686 8405TIP3 H290321 2.289 8.121 1.954 -1.2847 0.8379 0.1516 8406TIP3 OH290322 3.144 0.146 11.977 -0.1516 -0.1775 -0.4080 8406TIP3 H190323 3.089 0.205 12.029 -0.0561 -1.1952 0.9045 8406TIP3 H290324 3.098 0.136 11.895 0.0294 2.0384 -0.8502 8407TIP3 OH290325 4.930 10.607 1.323 -0.2130 -0.4906 0.1049 8407TIP3 H190326 5.026 10.607 1.317 -0.3030 0.1153 -1.7599 8407TIP3 H290327 4.912 10.656 1.403 1.0256 0.9102 -0.4277 8408TIP3 OH290328 11.527 10.141 12.659 -0.9432 0.1702 -0.5456 8408TIP3 H190329 11.612 10.184 12.656 -0.9327 0.2812 0.6968 8408TIP3 H290330 11.522 10.090 12.578 -0.1578 1.0040 -1.1316 8409TIP3 OH290331 8.512 4.415 11.462 0.1315 -0.2696 0.1610 8409TIP3 H190332 8.562 4.367 11.396 -0.0691 2.7955 -2.4818 8409TIP3 H290333 8.433 4.444 11.416 -0.2469 1.6619 1.8665 8410TIP3 OH290334 7.961 4.736 13.108 0.1079 0.2019 0.0698 8410TIP3 H190335 7.908 4.794 13.054 0.1187 3.0599 2.8490 8410TIP3 H290336 8.051 4.767 13.096 0.4521 -0.8373 -0.1911 8411TIP3 OH290337 1.895 5.293 13.324 0.0356 0.4630 0.1822 8411TIP3 H190338 1.853 5.373 13.291 -1.5188 -0.2358 0.3870 8411TIP3 H290339 1.931 5.319 13.409 1.5164 1.5096 -0.7194 8412TIP3 OH290340 9.861 1.814 12.571 0.0434 0.1063 -0.0874 8412TIP3 H190341 9.893 1.892 12.526 -0.1202 0.0508 -0.3011 8412TIP3 H290342 9.852 1.748 12.502 -0.5535 0.1292 -0.0383 8413TIP3 OH290343 8.457 10.638 10.873 0.3478 -0.0707 0.2640 8413TIP3 H190344 8.463 10.716 10.817 0.6988 -0.9402 -0.9727 8413TIP3 H290345 8.469 10.671 10.962 -2.8685 1.7570 0.1748 8414TIP3 OH290346 7.361 8.969 4.436 0.2242 -0.1094 0.1288 8414TIP3 H190347 7.329 9.018 4.512 0.7430 -0.4508 0.5823 8414TIP3 H290348 7.438 8.922 4.469 0.5388 -0.1568 -0.6454 8415TIP3 OH290349 5.743 8.291 2.920 0.0710 -0.1597 0.2898 8415TIP3 H190350 5.782 8.213 2.881 0.2022 0.3948 -0.7216 8415TIP3 H290351 5.812 8.357 2.916 -0.3249 0.2599 0.3136 8416TIP3 OH290352 9.125 6.475 0.845 -0.0670 0.0277 -0.1363 8416TIP3 H190353 9.032 6.467 0.823 0.1969 -0.2506 -1.2199 8416TIP3 H290354 9.134 6.426 0.927 -0.6195 -1.2066 -0.7863 8417TIP3 OH290355 9.508 2.212 12.339 0.1842 0.4867 -0.0227 8417TIP3 H190356 9.432 2.166 12.302 1.0630 -0.6070 -0.5079 8417TIP3 H290357 9.509 2.186 12.431 2.5150 -3.1979 -0.9090 8418TIP3 OH290358 8.600 0.797 5.389 0.4403 -0.5150 -0.6880 8418TIP3 H190359 8.655 0.787 5.311 1.2886 0.3452 -0.2232 8418TIP3 H290360 8.543 0.871 5.368 1.4169 0.4335 -0.1006 8419TIP3 OH290361 0.611 3.155 2.409 0.2213 0.3001 -0.2490 8419TIP3 H190362 0.555 3.177 2.335 -1.3371 0.5775 0.9665 8419TIP3 H290363 0.633 3.063 2.396 -0.9475 0.0494 -0.4793 8420TIP3 OH290364 7.312 4.633 12.370 0.6399 -0.3725 -0.0352 8420TIP3 H190365 7.275 4.715 12.402 1.3311 0.3320 -0.9739 8420TIP3 H290366 7.407 4.642 12.382 0.6806 -1.3609 0.5575 8421TIP3 OH290367 3.594 6.559 11.122 -0.0694 0.0778 -0.3954 8421TIP3 H190368 3.688 6.540 11.123 -0.3626 -1.4906 -0.1786 8421TIP3 H290369 3.568 6.545 11.031 -0.3211 -0.7809 -0.1996 8422TIP3 OH290370 3.285 4.102 3.276 0.5002 -0.8257 -0.3353 8422TIP3 H190371 3.347 4.044 3.232 0.9165 -0.3723 -0.3569 8422TIP3 H290372 3.296 4.187 3.232 -0.3533 -0.8167 -0.5413 8423TIP3 OH290373 7.770 0.187 13.132 0.2006 -0.1369 -0.1123 8423TIP3 H190374 7.854 0.218 13.097 0.0348 -0.2294 -0.6031 8423TIP3 H290375 7.775 0.091 13.125 1.2139 -0.3463 2.5443 8424TIP3 OH290376 5.105 12.099 13.146 0.4276 0.4035 0.6756 8424TIP3 H190377 5.045 12.095 13.220 1.8162 0.3067 1.8287 8424TIP3 H290378 5.157 12.178 13.161 0.4710 0.6148 -0.4343 8425TIP3 OH290379 10.111 12.235 9.601 -0.0335 0.2853 0.0566 8425TIP3 H190380 10.053 0.030 9.654 -0.0360 -1.5329 2.1499 8425TIP3 H290381 10.131 12.161 9.659 3.0895 0.0248 -1.1724 8426TIP3 OH290382 8.864 0.630 1.212 -0.3288 0.1438 0.2509 8426TIP3 H190383 8.919 0.559 1.245 -1.0813 -1.3773 -1.5637 8426TIP3 H290384 8.775 0.597 1.222 -1.0323 2.4099 2.7896 8427TIP3 OH290385 10.180 7.578 13.929 0.2969 0.4528 -0.4064 8427TIP3 H190386 10.245 7.532 13.875 -1.3037 -2.3248 -0.1011 8427TIP3 H290387 10.151 7.514 13.993 0.8046 3.1044 2.7662 8428TIP3 OH290388 10.067 5.545 11.860 -0.0770 -0.1745 -0.2650 8428TIP3 H190389 10.099 5.508 11.942 -0.2704 1.0655 0.3998 8428TIP3 H290390 10.106 5.632 11.856 -1.5867 0.5311 -0.5141 8429TIP3 OH290391 4.910 8.759 10.526 0.1809 0.6367 0.1568 8429TIP3 H190392 4.845 8.827 10.545 0.2187 0.0212 2.9393 8429TIP3 H290393 4.862 8.677 10.533 0.7137 0.2779 -0.3813 8430TIP3 OH290394 10.118 9.360 2.036 0.4610 0.0339 0.3494 8430TIP3 H190395 10.209 9.356 2.068 0.3752 0.2575 0.6323 8430TIP3 H290396 10.088 9.269 2.039 -0.1130 0.2291 2.6347 8431TIP3 OH290397 5.581 4.623 3.727 -0.5708 0.0375 -0.0388 8431TIP3 H190398 5.665 4.632 3.770 -1.3095 -2.3080 2.1331 8431TIP3 H290399 5.595 4.557 3.659 -0.8990 -1.5364 1.3462 8432TIP3 OH290400 1.070 10.804 9.722 -0.0363 -0.7479 0.6026 8432TIP3 H190401 1.108 10.890 9.737 0.3264 -0.8942 0.5382 8432TIP3 H290402 1.143 10.751 9.691 -0.3310 -0.9905 0.3187 8433TIP3 OH290403 5.191 5.852 4.075 0.1476 -0.5160 -0.5458 8433TIP3 H190404 5.102 5.882 4.092 0.7745 0.5812 1.0313 8433TIP3 H290405 5.181 5.781 4.012 -1.9565 -1.3355 0.6115 8434TIP3 OH290406 10.575 10.310 4.493 0.3596 0.4911 0.4300 8434TIP3 H190407 10.485 10.327 4.523 0.4092 -0.7897 1.3803 8434TIP3 H290408 10.629 10.324 4.571 0.8369 -0.0106 0.1945 8435TIP3 OH290409 8.576 1.508 10.577 -0.2878 -0.0016 0.2647 8435TIP3 H190410 8.573 1.514 10.482 0.8354 1.2564 0.2827 8435TIP3 H290411 8.519 1.434 10.598 -1.3408 0.3178 -1.3074 8436TIP3 OH290412 1.257 7.776 1.160 0.0325 0.1970 -0.1992 8436TIP3 H190413 1.260 7.681 1.161 -0.8649 0.1545 0.6742 8436TIP3 H290414 1.328 7.803 1.103 2.2009 -0.9091 1.8146 8437TIP3 OH290415 6.634 8.125 11.453 -0.2557 0.1927 0.5157 8437TIP3 H190416 6.557 8.145 11.400 -0.5065 0.8637 1.1271 8437TIP3 H290417 6.607 8.052 11.509 -0.5448 0.6285 0.9453 8438TIP3 OH290418 6.654 7.882 14.220 0.0726 -0.8659 -0.1479 8438TIP3 H190419 6.663 7.978 14.214 0.0252 -0.9187 -1.2660 8438TIP3 H290420 6.562 7.868 0.009 -0.5004 -0.6840 -2.1800 8439TIP3 OH290421 8.952 7.874 11.295 -0.2401 0.2834 -0.7459 8439TIP3 H190422 8.986 7.922 11.370 -0.1629 -0.4764 -0.2819 8439TIP3 H290423 8.866 7.845 11.322 -0.6956 0.9821 -1.3899 8440TIP3 OH290424 5.524 10.187 11.329 0.2771 0.6298 0.0620 8440TIP3 H190425 5.457 10.202 11.261 -0.1938 0.4977 0.4889 8440TIP3 H290426 5.561 10.102 11.307 -1.4780 -0.5125 1.2595 8441TIP3 OH290427 2.962 3.741 13.260 0.0113 0.5823 0.6431 8441TIP3 H190428 2.950 3.655 13.221 0.5157 1.5683 -1.8883 8441TIP3 H290429 2.995 3.723 13.348 -3.1313 -1.8190 1.5251 8442TIP3 OH290430 4.567 8.747 1.278 -0.3501 0.2307 0.1482 8442TIP3 H190431 4.554 8.702 1.362 0.9119 -2.8854 -1.1500 8442TIP3 H290432 4.651 8.715 1.246 -1.4058 0.1466 -2.9258 8443TIP3 OH290433 1.987 0.350 12.405 -0.2682 -0.6539 -0.1578 8443TIP3 H190434 2.000 0.291 12.330 0.3313 -1.2182 0.3801 8443TIP3 H290435 1.893 0.350 12.420 -0.4108 -0.4421 -0.9839 8444TIP3 OH290436 7.836 9.265 11.558 0.3911 -0.7692 -0.4922 8444TIP3 H190437 7.749 9.228 11.572 -0.1821 0.7361 0.1006 8444TIP3 H290438 7.844 9.275 11.463 0.2717 -1.7099 -0.6066 8445TIP3 OH290439 11.379 5.039 4.832 -0.0596 0.2873 -0.2913 8445TIP3 H190440 11.421 5.001 4.909 -0.3806 -0.9530 -0.7081 8445TIP3 H290441 11.328 4.967 4.794 -0.4108 1.0456 -1.3073 8446TIP3 OH290442 0.064 3.999 1.735 0.1951 -0.0662 0.5852 8446TIP3 H190443 0.119 3.974 1.809 0.1965 0.5780 0.8068 8446TIP3 H290444 0.116 4.063 1.686 0.8731 -1.6623 -0.9042 8447TIP3 OH290445 11.052 9.864 1.384 -0.0156 0.5391 -0.2212 8447TIP3 H190446 10.965 9.837 1.413 0.9720 -1.6857 0.9430 8447TIP3 H290447 11.052 9.849 1.290 -1.0151 0.9377 -0.2900 8448TIP3 OH290448 10.461 11.852 11.064 0.0226 -0.7426 0.3972 8448TIP3 H190449 10.395 11.919 11.046 0.1957 -0.7757 -0.4214 8448TIP3 H290450 10.420 11.770 11.036 0.8040 -0.6262 -1.2366 8449TIP3 OH290451 3.522 3.644 2.720 0.6241 0.3387 0.0553 8449TIP3 H190452 3.511 3.738 2.731 -0.1736 -0.0065 3.3069 8449TIP3 H290453 3.616 3.633 2.703 0.7212 1.7134 -0.4462 8450TIP3 OH290454 1.082 2.327 2.009 0.6071 0.4412 -0.3484 8450TIP3 H190455 1.063 2.412 1.970 -0.6511 -0.4990 -1.9153 8450TIP3 H290456 1.004 2.306 2.061 0.2946 -0.3627 -1.1227 8451TIP3 OH290457 11.737 8.608 13.727 0.2137 0.7353 -0.2697 8451TIP3 H190458 11.686 8.688 13.739 -1.3774 -0.4509 1.6515 8451TIP3 H290459 11.675 8.537 13.745 2.0447 -0.8720 0.1228 8452TIP3 OH290460 5.476 7.525 1.686 -0.0557 0.2646 -0.7547 8452TIP3 H190461 5.385 7.542 1.712 0.3462 0.5251 0.5659 8452TIP3 H290462 5.507 7.609 1.652 0.0725 0.5450 0.0281 8453TIP3 OH290463 6.663 4.712 2.807 -0.3584 -0.1949 0.1070 8453TIP3 H190464 6.591 4.759 2.849 -0.4639 -1.0284 0.8795 8453TIP3 H290465 6.623 4.672 2.729 0.0125 1.9956 -1.2769 8454TIP3 OH290466 2.935 4.183 1.969 -0.3210 0.3235 0.8605 8454TIP3 H190467 2.980 4.252 2.017 -0.0156 0.0162 1.0213 8454TIP3 H290468 2.979 4.180 1.884 -1.8737 1.9318 -0.0602 8455TIP3 OH290469 4.409 9.541 3.215 0.3224 -0.1027 -0.0434 8455TIP3 H190470 4.412 9.453 3.254 1.3655 -0.4237 -0.8190 8455TIP3 H290471 4.377 9.527 3.126 -0.6320 0.4580 0.1973 8456TIP3 OH290472 10.922 4.922 3.350 0.2230 -0.0616 0.2335 8456TIP3 H190473 10.846 4.979 3.357 0.5643 0.6797 -1.5044 8456TIP3 H290474 10.921 4.891 3.259 1.2162 -1.1558 0.5584 8457TIP3 OH290475 9.983 3.915 10.991 -0.3422 -0.6621 -0.1646 8457TIP3 H190476 9.944 3.828 10.996 0.4938 -1.2152 -2.2559 8457TIP3 H290477 9.915 3.969 10.951 -0.0008 -0.9845 -1.2285 8458TIP3 OH290478 1.501 3.868 10.051 0.3146 -0.7868 0.0625 8458TIP3 H190479 1.463 3.908 10.130 -0.5428 0.4514 -0.9187 8458TIP3 H290480 1.431 3.812 10.016 0.1889 -0.2882 -0.5154 8459TIP3 OH290481 1.888 5.519 2.628 0.0933 0.1842 -0.0689 8459TIP3 H190482 1.815 5.552 2.576 0.3615 2.2829 0.7831 8459TIP3 H290483 1.960 5.579 2.609 0.7089 -0.0542 1.3691 8460TIP3 OH290484 11.122 0.496 13.225 -0.0451 0.5537 0.4902 8460TIP3 H190485 11.052 0.510 13.160 0.0342 -0.5138 0.1660 8460TIP3 H290486 11.083 0.526 13.308 -0.9878 -0.2401 0.3611 8461TIP3 OH290487 0.082 8.015 12.805 -0.2771 -0.4612 0.5687 8461TIP3 H190488 0.086 7.966 12.723 -0.1201 -0.9876 0.8863 8461TIP3 H290489 0.045 7.954 12.868 -0.9311 0.1216 0.7653 8462TIP3 OH290490 1.108 9.736 2.130 -0.3228 0.3081 0.3207 8462TIP3 H190491 1.085 9.648 2.100 -1.6199 0.3770 1.0822 8462TIP3 H290492 1.048 9.794 2.084 -0.9885 0.5877 1.5146 8463TIP3 OH290493 7.650 3.836 2.737 0.1784 -0.1937 -0.4425 8463TIP3 H190494 7.679 3.801 2.652 0.3452 1.3686 -1.0630 8463TIP3 H290495 7.730 3.868 2.778 -0.0479 0.0005 -0.1532 8464TIP3 OH290496 4.450 5.172 0.948 -0.0439 -0.3654 0.7509 8464TIP3 H190497 4.383 5.132 0.894 -0.4644 1.7550 -0.4386 8464TIP3 H290498 4.405 5.241 0.996 0.9631 -0.0085 1.2249 8465TIP3 OH290499 9.489 2.914 10.478 -0.5024 0.1318 0.4572 8465TIP3 H190500 9.510 2.883 10.390 -0.3539 0.9768 0.1784 8465TIP3 H290501 9.472 2.835 10.528 -0.7057 -0.3607 -0.3622 8466TIP3 OH290502 5.656 11.302 5.380 0.2446 0.1955 -0.2325 8466TIP3 H190503 5.684 11.351 5.457 -0.9338 0.4207 0.0718 8466TIP3 H290504 5.576 11.257 5.407 -0.6075 0.8604 -1.5257 8467TIP3 OH290505 3.698 9.645 12.094 -0.4746 -0.2966 0.4302 8467TIP3 H190506 3.785 9.668 12.062 0.2134 -2.0099 0.9141 8467TIP3 H290507 3.681 9.706 12.166 1.4304 -1.4392 1.9541 8468TIP3 OH290508 3.655 9.238 9.421 -0.5682 0.5539 0.2367 8468TIP3 H190509 3.746 9.260 9.402 0.0840 -2.6799 -1.1154 8468TIP3 H290510 3.634 9.287 9.500 2.5835 0.9129 0.9894 8469TIP3 OH290511 5.095 6.534 1.107 -0.1168 -0.1091 0.3863 8469TIP3 H190512 5.146 6.466 1.151 -0.0686 -0.5166 -0.2914 8469TIP3 H290513 5.060 6.587 1.179 -2.0775 -2.1773 1.0753 8470TIP3 OH290514 10.849 4.795 2.267 -0.2315 -0.0458 -0.3049 8470TIP3 H190515 10.866 4.850 2.190 -0.6405 1.3369 0.5400 8470TIP3 H290516 10.767 4.750 2.246 -0.5821 0.6681 -0.5148 8471TIP3 OH290517 3.821 2.201 8.696 0.5015 0.0696 -0.5460 8471TIP3 H190518 3.879 2.155 8.636 -0.7032 -2.0948 -0.1679 8471TIP3 H290519 3.760 2.134 8.726 -1.3070 1.9268 0.1602 8472TIP3 OH290520 5.482 10.051 2.362 -0.4044 0.2796 0.1298 8472TIP3 H190521 5.503 10.094 2.444 -0.6051 -0.6116 0.6630 8472TIP3 H290522 5.559 9.998 2.342 -1.1156 -1.0677 0.8076 8473TIP3 OH290523 9.198 7.605 13.896 0.7396 0.4542 -0.1465 8473TIP3 H190524 9.141 7.667 13.852 -0.0156 1.6975 2.4205 8473TIP3 H290525 9.285 7.644 13.891 0.4537 1.1805 0.5006 8474TIP3 OH290526 10.476 11.934 2.044 0.4324 -0.3078 0.0113 8474TIP3 H190527 10.416 11.894 2.107 1.7735 2.6109 3.4905 8474TIP3 H290528 10.536 11.863 2.021 -2.1646 -2.3859 -0.9122 8475TIP3 OH290529 11.986 0.000 12.788 -0.3890 0.1840 0.0562 8475TIP3 H190530 11.952 12.242 12.701 0.0803 -0.9381 0.1111 8475TIP3 H290531 11.943 12.199 12.846 0.0182 0.2912 0.4825 8476TIP3 OH290532 8.082 4.466 2.662 -0.0494 0.0964 -0.3608 8476TIP3 H190533 8.121 4.536 2.715 4.6345 -0.4314 -2.5938 8476TIP3 H290534 8.095 4.494 2.572 0.7288 -2.9269 -1.3102 8477TIP3 OH290535 2.217 5.757 10.307 -0.7495 -0.1877 0.3082 8477TIP3 H190536 2.142 5.698 10.318 -1.3010 0.3116 -0.6887 8477TIP3 H290537 2.182 5.844 10.326 -0.1375 -0.0706 0.9443 8478TIP3 OH290538 6.635 4.264 1.341 0.2052 -0.6977 -0.4079 8478TIP3 H190539 6.551 4.232 1.309 -1.5507 2.0059 1.1383 8478TIP3 H290540 6.655 4.339 1.285 0.7108 -0.2640 0.3456 8479TIP3 OH290541 3.919 5.139 0.510 0.0940 0.4414 0.4726 8479TIP3 H190542 3.858 5.152 0.437 0.5492 0.2827 0.0637 8479TIP3 H290543 3.897 5.053 0.544 1.6283 -0.6656 -1.1668 8480TIP3 OH290544 4.050 10.545 4.566 -0.5000 -0.2378 -0.3543 8480TIP3 H190545 3.991 10.529 4.639 1.5692 1.8941 1.9743 8480TIP3 H290546 4.105 10.467 4.562 -0.1018 -0.0414 0.9647 8481TIP3 OH290547 2.454 10.396 13.411 -0.1756 -0.0610 0.6006 8481TIP3 H190548 2.486 10.421 13.325 0.2959 -2.3742 0.0212 8481TIP3 H290549 2.373 10.445 13.422 -1.3497 -1.1957 -2.0852 8482TIP3 OH290550 2.323 5.522 11.707 -0.1602 0.1684 0.2093 8482TIP3 H190551 2.231 5.501 11.722 -0.4372 -0.9296 -2.5523 8482TIP3 H290552 2.324 5.614 11.684 -0.6883 0.0203 -0.4313 8483TIP3 OH290553 9.172 3.651 12.600 -0.1849 0.0382 0.8576 8483TIP3 H190554 9.250 3.654 12.545 -1.2060 0.2198 -0.6668 8483TIP3 H290555 9.108 3.706 12.553 -0.6666 1.4124 2.9886 8484TIP3 OH290556 12.013 10.313 12.791 0.6101 0.2601 0.3540 8484TIP3 H190557 11.969 10.228 12.799 1.4050 -0.2278 -0.2910 8484TIP3 H290558 11.947 10.371 12.753 0.1952 -0.1772 0.3960 8485TIP3 OH290559 4.887 10.092 13.992 -0.0680 0.2046 -0.0574 8485TIP3 H190560 4.982 10.084 13.985 0.0596 1.0245 0.5547 8485TIP3 H290561 4.853 10.041 13.918 0.8394 -0.1743 -0.2256 8486TIP3 OH290562 3.410 0.694 4.763 -0.3266 -0.0206 -0.0830 8486TIP3 H190563 3.464 0.706 4.841 -0.5886 -1.1367 0.2901 8486TIP3 H290564 3.444 0.615 4.721 -0.3281 0.4455 -0.9956 8487TIP3 OH290565 0.043 2.229 1.182 -1.2844 -0.0732 0.0252 8487TIP3 H190566 0.014 2.282 1.257 -0.7748 0.5019 -0.1757 8487TIP3 H290567 0.078 2.149 1.221 -0.8177 0.3151 0.4250 8488TIP3 OH290568 3.558 7.851 11.877 0.3350 -0.3316 0.0042 8488TIP3 H190569 3.573 7.827 11.969 0.3635 0.0242 0.0964 8488TIP3 H290570 3.646 7.860 11.840 0.3314 -0.0787 0.0520 8489TIP3 OH290571 10.171 10.738 3.020 0.2301 0.2982 -0.2497 8489TIP3 H190572 10.093 10.771 3.065 -1.4131 -1.2873 -1.7263 8489TIP3 H290573 10.160 10.767 2.929 1.0621 -0.4114 -0.5882 8490TIP3 OH290574 2.121 1.058 2.194 0.0457 0.0037 -0.5273 8490TIP3 H190575 2.093 0.990 2.256 -0.2964 -0.1139 -0.8010 8490TIP3 H290576 2.070 1.039 2.115 1.8043 -0.9902 -1.4985 8491TIP3 OH290577 8.565 3.425 11.312 0.1183 -0.0384 -0.8562 8491TIP3 H190578 8.541 3.400 11.402 1.9928 -1.2074 -0.6165 8491TIP3 H290579 8.534 3.515 11.303 1.4376 0.7578 1.6120 8492TIP3 OH290580 5.158 2.345 1.572 -0.2515 -0.1997 0.1936 8492TIP3 H190581 5.127 2.413 1.512 -2.1896 0.1596 1.4994 8492TIP3 H290582 5.191 2.276 1.515 0.2893 1.1617 -1.2072 8493TIP3 OH290583 8.548 4.177 13.115 -0.0748 0.0280 -0.6766 8493TIP3 H190584 8.538 4.253 13.172 -0.8082 -0.5052 -0.0665 8493TIP3 H290585 8.509 4.105 13.165 1.9836 -1.0928 -0.5788 8494TIP3 OH290586 8.868 2.633 13.421 0.4358 0.7520 0.0541 8494TIP3 H190587 8.779 2.640 13.455 0.0275 0.8163 -0.9716 8494TIP3 H290588 8.870 2.694 13.347 1.6150 1.4165 0.6114 8495TIP3 OH290589 11.647 1.090 1.913 -0.0139 -0.6229 0.0668 8495TIP3 H190590 11.662 1.136 1.996 -1.2322 1.6890 -0.8935 8495TIP3 H290591 11.666 0.998 1.933 3.0846 0.2870 1.9637 8496TIP3 OH290592 11.663 9.740 10.976 0.3857 0.0238 0.2638 8496TIP3 H190593 11.623 9.808 11.030 0.3128 0.5968 -0.4956 8496TIP3 H290594 11.664 9.663 11.033 -0.5320 0.3592 0.7655 8497TIP3 OH290595 8.810 5.542 1.978 -0.0517 0.1342 0.6276 8497TIP3 H190596 8.893 5.578 2.010 -0.2853 1.6619 -0.3830 8497TIP3 H290597 8.830 5.451 1.956 1.1320 0.2361 1.1977 8498TIP3 OH290598 9.337 7.291 14.046 -0.8495 -0.1531 -0.3786 8498TIP3 H190599 9.368 7.212 14.091 -1.0527 -0.4780 -0.7995 8498TIP3 H290600 9.245 7.273 14.028 -0.5419 -0.4377 -1.7744 8499TIP3 OH290601 6.396 3.189 2.198 -0.0518 0.3416 0.3592 8499TIP3 H190602 6.312 3.183 2.244 0.5810 0.4379 1.5510 8499TIP3 H290603 6.409 3.101 2.163 -0.9843 0.5084 -0.4841 8500TIP3 OH290604 5.564 2.750 0.980 0.6073 0.4722 -1.2889 8500TIP3 H190605 5.525 2.788 1.059 1.7580 0.6029 -0.7662 8500TIP3 H290606 5.506 2.778 0.909 -1.9019 -1.7366 -0.2719 8501TIP3 OH290607 4.753 4.694 2.850 -0.2644 0.4771 0.1328 8501TIP3 H190608 4.671 4.648 2.870 -0.4299 0.7941 0.1846 8501TIP3 H290609 4.737 4.784 2.877 -0.2289 0.7483 -0.7300 8502TIP3 OH290610 1.632 0.528 0.296 0.2526 -0.5307 0.1558 8502TIP3 H190611 1.630 0.539 0.201 -0.7029 -1.3079 0.0623 8502TIP3 H290612 1.550 0.483 0.317 0.5098 -0.5052 1.3360 8503TIP3 OH290613 5.038 8.636 4.744 -1.0185 -0.5137 0.8008 8503TIP3 H190614 5.056 8.620 4.651 -1.6337 -0.6342 0.6949 8503TIP3 H290615 5.090 8.714 4.765 -2.4282 0.7632 -0.2021 8504TIP3 OH290616 10.426 0.292 2.593 0.1480 -0.0472 -0.6073 8504TIP3 H190617 10.374 0.302 2.673 -0.0456 -0.9804 -0.6063 8504TIP3 H290618 10.456 0.201 2.595 -1.2405 -0.6078 -2.4253 8505TIP3 OH290619 3.975 2.266 11.648 -0.0787 0.0929 -0.1896 8505TIP3 H190620 4.007 2.346 11.606 -0.5231 1.6482 2.2823 8505TIP3 H290621 3.886 2.255 11.616 -0.5107 1.4113 0.5224 8506TIP3 OH290622 6.952 4.033 1.687 0.1084 -0.1454 -0.1858 8506TIP3 H190623 6.969 4.122 1.658 -0.1457 0.0941 0.3719 8506TIP3 H290624 6.875 4.040 1.743 -1.3463 -1.0671 -1.9579 8507TIP3 OH290625 9.338 10.471 3.848 -0.3428 0.3179 0.9933 8507TIP3 H190626 9.319 10.446 3.939 0.5964 0.5275 1.2665 8507TIP3 H290627 9.347 10.388 3.802 -0.9674 0.2110 1.0578 8508TIP3 OH290628 5.177 1.587 9.063 0.0600 -0.4582 -0.3526 8508TIP3 H190629 5.253 1.584 9.005 1.3247 -0.7003 1.2490 8508TIP3 H290630 5.109 1.632 9.012 0.5365 -2.1469 -2.6184 8509TIP3 OH290631 9.932 8.138 3.555 0.2801 0.4473 0.3931 8509TIP3 H190632 9.874 8.064 3.576 -0.9811 1.0346 -0.8213 8509TIP3 H290633 9.958 8.173 3.639 0.1859 -0.8474 0.9869 8510TIP3 OH290634 8.415 10.589 13.845 -0.3712 0.5667 0.1853 8510TIP3 H190635 8.425 10.500 13.812 0.7929 0.8405 -0.2629 8510TIP3 H290636 8.471 10.593 13.923 -1.8094 0.4051 1.2470 8511TIP3 OH290637 11.669 6.444 10.321 0.1696 0.6779 -0.3107 8511TIP3 H190638 11.720 6.364 10.310 -2.1477 -0.9964 0.4086 8511TIP3 H290639 11.726 6.501 10.372 1.1184 -1.3502 1.0413 8512TIP3 OH290640 8.902 9.581 13.155 0.1089 0.5817 0.2492 8512TIP3 H190641 8.958 9.655 13.130 -1.2266 1.1160 -1.3100 8512TIP3 H290642 8.821 9.594 13.106 0.5431 -2.9847 -1.8003 8513TIP3 OH290643 9.848 1.414 3.553 -0.5368 -0.3825 -0.2536 8513TIP3 H190644 9.768 1.381 3.511 -1.2031 -0.9118 1.3412 8513TIP3 H290645 9.880 1.482 3.494 -2.4673 0.2212 -0.6773 8514TIP3 OH290646 6.360 6.555 10.303 0.1313 0.3392 0.1433 8514TIP3 H190647 6.310 6.634 10.281 0.6155 0.5431 -0.2484 8514TIP3 H290648 6.293 6.490 10.326 -0.2421 1.1047 1.2907 8515TIP3 OH290649 5.138 7.678 9.293 0.6088 0.3152 -0.7402 8515TIP3 H190650 5.086 7.652 9.217 -0.3263 0.3806 -0.1445 8515TIP3 H290651 5.225 7.699 9.257 0.4939 -0.6606 -1.6338 8516TIP3 OH290652 4.390 12.065 2.923 -0.2621 -0.3008 0.1040 8516TIP3 H190653 4.385 11.985 2.871 -0.1735 -0.4033 0.2511 8516TIP3 H290654 4.393 12.035 3.014 -2.2509 -0.0777 0.2903 8517TIP3 OH290655 9.566 3.643 10.506 -0.0398 0.0146 0.4765 8517TIP3 H190656 9.648 3.612 10.466 -0.6713 0.2633 -1.1107 8517TIP3 H290657 9.514 3.564 10.518 -0.9902 0.1626 -2.0174 8518TIP3 OH290658 6.582 10.631 10.069 0.2148 -0.1027 0.1855 8518TIP3 H190659 6.509 10.586 10.027 0.8438 0.5868 -1.7730 8518TIP3 H290660 6.541 10.699 10.122 -0.5914 0.0661 -0.6355 8519TIP3 OH290661 2.541 9.747 13.218 -0.3076 0.1134 -0.3416 8519TIP3 H190662 2.456 9.759 13.260 -0.6619 -0.4394 -0.8927 8519TIP3 H290663 2.520 9.733 13.126 0.1623 -2.9870 -0.0708 8520TIP3 OH290664 11.206 10.850 3.387 -0.4125 0.3175 -0.5868 8520TIP3 H190665 11.298 10.823 3.387 -0.5739 -0.2559 0.0510 8520TIP3 H290666 11.209 10.944 3.369 0.2995 0.3125 -0.5238 8521TIP3 OH290667 3.727 9.823 12.304 0.3528 -0.0995 -0.3579 8521TIP3 H190668 3.813 9.791 12.277 -0.2889 -1.2206 -1.1400 8521TIP3 H290669 3.705 9.772 12.382 -0.2010 -0.8059 -0.9696 8522TIP3 OH290670 3.714 8.210 1.994 -0.0607 0.5109 -0.0563 8522TIP3 H190671 3.697 8.291 1.946 0.7051 0.5711 -0.2455 8522TIP3 H290672 3.716 8.142 1.927 -1.0314 0.2705 0.1394 8523TIP3 OH290673 9.900 5.512 2.050 0.5393 -0.5746 0.4217 8523TIP3 H190674 9.864 5.581 2.106 -0.6939 -0.2616 -0.7204 8523TIP3 H290675 9.943 5.559 1.979 -1.2368 -0.9076 -0.9517 8524TIP3 OH290676 4.037 7.478 4.178 0.1392 0.2227 0.1448 8524TIP3 H190677 3.972 7.442 4.238 0.0334 -0.7971 -0.5628 8524TIP3 H290678 4.116 7.427 4.195 0.4458 0.7071 0.2103 8525TIP3 OH290679 2.467 2.104 11.066 -0.2734 -0.2787 0.0769 8525TIP3 H190680 2.524 2.087 11.141 -1.3650 -0.7235 0.8173 8525TIP3 H290681 2.392 2.151 11.102 -1.1818 -1.1792 -0.5917 8526TIP3 OH290682 8.503 4.145 2.777 0.1356 -0.4935 0.2993 8526TIP3 H190683 8.546 4.115 2.696 -0.5484 1.2222 -0.7418 8526TIP3 H290684 8.491 4.239 2.765 -0.4054 -0.2683 2.2271 8527TIP3 OH290685 3.272 10.677 2.085 -0.0411 -0.3339 -0.2768 8527TIP3 H190686 3.238 10.650 2.000 0.2730 0.3312 -0.6193 8527TIP3 H290687 3.234 10.615 2.147 -1.0031 -0.2682 -0.7819 8528TIP3 OH290688 3.242 8.473 9.436 -0.2232 0.0766 0.9289 8528TIP3 H190689 3.294 8.433 9.506 -1.7134 -2.3026 0.8043 8528TIP3 H290690 3.192 8.400 9.399 -0.2929 1.4499 -1.9334 8529TIP3 OH290691 7.203 8.037 2.164 -0.2705 -0.8987 0.4046 8529TIP3 H190692 7.271 8.073 2.221 0.7230 -2.1304 0.0386 8529TIP3 H290693 7.169 8.112 2.116 1.9091 -0.4462 -0.5216 8530TIP3 OH290694 8.312 8.306 5.178 -0.1776 0.3817 -0.1654 8530TIP3 H190695 8.378 8.345 5.121 0.0249 1.5731 0.8490 8530TIP3 H290696 8.338 8.331 5.266 -0.9804 -0.6702 0.3971 8531TIP3 OH290697 10.089 10.584 0.223 0.6538 -0.0416 0.6256 8531TIP3 H190698 10.128 10.658 0.269 0.1431 -0.5200 1.8555 8531TIP3 H290699 10.147 10.510 0.242 1.4235 0.0986 -0.9781 8532TIP3 OH290700 7.448 5.025 10.267 -0.0835 -0.4974 0.3500 8532TIP3 H190701 7.497 5.105 10.288 -1.0312 -0.0986 1.1352 8532TIP3 H290702 7.382 5.054 10.204 0.9891 -1.1418 -1.1309 8533TIP3 OH290703 8.251 11.651 11.861 -0.1927 -0.1996 -0.8973 8533TIP3 H190704 8.224 11.661 11.952 0.4491 1.3512 -0.8457 8533TIP3 H290705 8.267 11.557 11.850 0.0997 -0.3455 0.6882 8534TIP3 OH290706 12.135 8.784 14.219 0.3931 0.3633 0.1004 8534TIP3 H190707 12.183 8.771 14.137 -1.3618 2.9380 -1.4919 8534TIP3 H290708 12.056 8.732 14.209 0.7484 -0.3307 0.7699 8535TIP3 OH290709 9.054 11.140 3.547 -0.3291 0.1970 -0.0103 8535TIP3 H190710 8.969 11.164 3.584 -1.0500 -0.5188 -1.1442 8535TIP3 H290711 9.109 11.125 3.623 -1.1984 0.7241 0.7499 8536TIP3 OH290712 0.896 6.434 4.341 -0.6175 0.0451 -0.3673 8536TIP3 H190713 0.941 6.474 4.267 0.0215 1.5418 0.7634 8536TIP3 H290714 0.963 6.425 4.409 -1.5066 0.1613 0.5613 8537TIP3 OH290715 8.581 11.878 4.091 0.3096 -0.8235 -0.1647 8537TIP3 H190716 8.606 11.956 4.141 2.0775 -1.1189 -0.4944 8537TIP3 H290717 8.544 11.912 4.010 0.7528 -0.3053 -0.1581 8538TIP3 OH290718 2.391 11.772 13.823 -0.7230 0.2151 0.3236 8538TIP3 H190719 2.307 11.732 13.801 0.4786 -0.4350 -4.0845 8538TIP3 H290720 2.377 11.866 13.807 -1.0373 0.3709 1.4192 8539TIP3 OH290721 8.545 3.320 3.367 -0.2352 0.4388 0.1385 8539TIP3 H190722 8.511 3.331 3.455 -0.7124 1.3996 -0.1484 8539TIP3 H290723 8.467 3.322 3.310 0.0027 -0.8111 -0.2669 8540TIP3 OH290724 11.658 4.075 3.876 -0.5658 -0.0153 0.2065 8540TIP3 H190725 11.704 4.137 3.819 -1.1478 1.4695 1.2793 8540TIP3 H290726 11.608 4.019 3.816 0.7252 -0.0952 -0.8386 8541TIP3 OH290727 10.451 7.606 3.197 -0.1987 -1.2907 -0.1379 8541TIP3 H190728 10.361 7.630 3.217 -0.7394 -2.3865 -1.1611 8541TIP3 H290729 10.475 7.545 3.267 0.0150 -0.4745 0.5270 8542TIP3 OH290730 0.025 10.606 0.284 0.3692 -0.1033 -0.3574 8542TIP3 H190731 0.051 10.610 0.192 -1.1874 -0.9306 -0.8833 8542TIP3 H290732 12.261 10.515 0.298 0.4384 0.0451 0.8499 8543TIP3 OH290733 1.936 11.896 1.284 0.2522 0.0377 0.0945 8543TIP3 H190734 2.027 11.882 1.256 0.1710 0.4094 -0.3544 8543TIP3 H290735 1.921 11.989 1.271 0.0798 0.1445 0.9952 8544TIP3 OH290736 0.910 7.667 0.849 0.3846 0.1967 0.3964 8544TIP3 H190737 0.821 7.671 0.884 0.1720 -0.0225 -0.1095 8544TIP3 H290738 0.937 7.576 0.863 0.0030 -0.1072 -0.6961 8545TIP3 OH290739 10.385 5.744 13.162 0.2399 0.1627 -0.5361 8545TIP3 H190740 10.301 5.751 13.209 -0.4167 -0.9963 -1.4792 8545TIP3 H290741 10.404 5.834 13.134 0.6061 0.8828 1.8113 8546TIP3 OH290742 4.901 1.317 13.336 -0.5702 0.3818 -0.0966 8546TIP3 H190743 4.894 1.243 13.396 -0.3323 -0.6067 -1.2445 8546TIP3 H290744 4.954 1.381 13.384 -0.2445 -0.4407 0.6816 8547TIP3 OH290745 10.400 6.364 4.430 -0.5624 -0.0175 -0.0404 8547TIP3 H190746 10.306 6.370 4.442 -0.3991 1.5419 0.7105 8547TIP3 H290747 10.437 6.380 4.517 0.4230 2.0840 -0.7683 8548TIP3 OH290748 10.176 9.485 0.411 -0.8249 -0.5356 0.0978 8548TIP3 H190749 10.162 9.560 0.469 -0.6545 -0.0138 -0.5273 8548TIP3 H290750 10.266 9.459 0.427 -0.0848 0.9013 -1.3824 8549TIP3 OH290751 7.892 3.997 2.516 0.2350 0.1413 -0.1074 8549TIP3 H190752 7.924 3.961 2.599 1.5941 0.5913 -0.3980 8549TIP3 H290753 7.921 3.934 2.450 0.9488 0.7792 -0.4213 8550TIP3 OH290754 8.226 3.313 14.194 -0.1587 -0.0372 -0.4737 8550TIP3 H190755 8.218 3.359 14.110 0.7697 1.5087 0.2350 8550TIP3 H290756 8.142 3.267 14.204 -0.6911 0.5862 -1.7570 8551TIP3 OH290757 2.254 8.269 12.530 1.1416 -0.3419 0.1197 8551TIP3 H190758 2.224 8.293 12.442 0.8958 1.5217 0.6751 8551TIP3 H290759 2.346 8.296 12.532 0.0267 4.1480 1.8628 8552TIP3 OH290760 6.530 0.703 3.108 -0.0882 -0.0887 0.0636 8552TIP3 H190761 6.562 0.793 3.103 1.1581 -0.5156 -0.0847 8552TIP3 H290762 6.577 0.658 3.038 -2.1818 -0.4437 -1.1804 8553TIP3 OH290763 3.156 7.684 10.874 0.0995 0.7075 -0.4953 8553TIP3 H190764 3.079 7.679 10.817 -2.0172 -0.0462 2.2252 8553TIP3 H290765 3.165 7.776 10.895 -0.0513 0.7960 -0.8097 8554TIP3 OH290766 1.451 10.817 12.553 -0.2539 0.0576 -0.6149 8554TIP3 H190767 1.438 10.892 12.495 0.0956 -0.3478 -1.2243 8554TIP3 H290768 1.363 10.782 12.568 -0.6695 1.7128 1.2237 8555TIP3 OH290769 9.640 3.445 13.498 -0.0111 0.3197 0.1181 8555TIP3 H190770 9.558 3.462 13.451 -0.1274 0.2114 0.2823 8555TIP3 H290771 9.619 3.460 13.590 -0.2440 -1.1843 0.3334 8556TIP3 OH290772 5.453 1.853 13.033 0.0895 0.3384 0.3376 8556TIP3 H190773 5.538 1.896 13.024 0.6017 -0.9478 -1.6329 8556TIP3 H290774 5.469 1.782 13.095 -0.4193 2.0223 2.5162 8557TIP3 OH290775 7.371 11.697 4.300 0.6296 0.2223 -0.0948 8557TIP3 H190776 7.447 11.692 4.359 0.7978 0.5471 -0.2792 8557TIP3 H290777 7.368 11.789 4.273 1.1737 -0.1113 -1.3857 8558TIP3 OH290778 0.968 1.972 10.612 -0.1408 0.4306 0.1012 8558TIP3 H190779 1.043 1.964 10.671 0.4207 0.3026 -0.6226 8558TIP3 H290780 0.907 2.029 10.659 1.1848 2.0781 -0.0785 8559TIP3 OH290781 4.278 6.232 13.647 0.4351 0.3143 0.3096 8559TIP3 H190782 4.319 6.296 13.588 -1.2104 1.3552 0.2207 8559TIP3 H290783 4.240 6.286 13.717 -0.3133 -0.6391 0.6562 8560TIP3 OH290784 6.596 0.848 11.973 0.2965 -0.3710 0.6412 8560TIP3 H190785 6.503 0.835 11.957 0.4609 -3.0104 1.2572 8560TIP3 H290786 6.600 0.913 12.043 -1.1855 -1.2937 1.6353 8561TIP3 OH290787 1.575 5.286 4.753 -0.1629 -0.3212 -0.1309 8561TIP3 H190788 1.506 5.245 4.806 0.0631 0.6172 0.9237 8561TIP3 H290789 1.542 5.281 4.663 -1.5763 0.0264 0.3352 8562TIP3 OH290790 10.427 12.039 11.725 -0.3139 -0.2431 0.2562 8562TIP3 H190791 10.367 11.969 11.754 1.1250 -1.3264 0.7664 8562TIP3 H290792 10.464 12.073 11.807 -0.6389 0.8115 -0.0214 8563TIP3 OH290793 3.237 6.425 11.764 0.3634 -0.4977 -0.0497 8563TIP3 H190794 3.315 6.463 11.803 -0.0315 -0.9920 1.2868 8563TIP3 H290795 3.270 6.373 11.690 1.1120 0.6135 -0.5160 8564TIP3 OH290796 3.852 2.417 2.334 0.3660 -0.1068 -0.1026 8564TIP3 H190797 3.761 2.389 2.339 0.1169 0.6439 -0.2487 8564TIP3 H290798 3.875 2.410 2.242 0.7406 -1.1369 0.0592 8565TIP3 OH290799 6.405 3.374 3.304 0.3081 0.1375 0.0312 8565TIP3 H190800 6.363 3.359 3.388 2.0906 -0.7435 0.8239 8565TIP3 H290801 6.402 3.469 3.292 2.3381 0.6196 2.4287 8566TIP3 OH290802 1.654 1.285 3.173 0.9258 -0.6053 0.0944 8566TIP3 H190803 1.720 1.307 3.107 -0.5740 -1.2448 -1.7295 8566TIP3 H290804 1.664 1.351 3.241 1.3007 1.3118 -1.7200 8567TIP3 OH290805 10.753 9.562 11.381 -0.3500 -0.4673 0.5260 8567TIP3 H190806 10.832 9.515 11.407 -0.0211 -0.1238 0.1594 8567TIP3 H290807 10.686 9.495 11.375 0.3596 -1.0939 -1.0648 8568TIP3 OH290808 12.202 11.188 0.910 0.6547 0.9845 -0.2533 8568TIP3 H190809 12.207 11.244 0.988 0.3782 0.5081 0.1086 8568TIP3 H290810 12.233 11.244 0.839 0.2221 1.6597 0.0770 8569TIP3 OH290811 9.673 2.612 2.808 0.2884 -0.5535 0.1526 8569TIP3 H190812 9.732 2.605 2.883 -1.4736 -0.6558 1.6086 8569TIP3 H290813 9.645 2.703 2.807 0.8990 -0.3627 -0.8941 8570TIP3 OH290814 9.505 5.325 12.726 0.0607 -0.3717 0.1423 8570TIP3 H190815 9.435 5.307 12.789 0.0830 2.3769 1.1218 8570TIP3 H290816 9.470 5.395 12.671 0.6129 -1.7062 -2.0109 8571TIP3 OH290817 7.609 11.936 1.935 0.6409 -0.5516 0.5164 8571TIP3 H190818 7.669 11.873 1.974 0.2465 -1.2631 -0.0135 8571TIP3 H290819 7.636 12.020 1.971 2.8204 -0.6533 -0.7074 8572TIP3 OH290820 3.256 6.501 0.104 0.6516 0.0526 -0.3358 8572TIP3 H190821 3.277 6.540 0.019 3.7273 0.5633 0.5056 8572TIP3 H290822 3.204 6.424 0.083 2.0444 -0.3429 -2.7987 8573TIP3 OH290823 11.485 7.537 12.902 -0.1195 0.3587 -0.4954 8573TIP3 H190824 11.453 7.610 12.956 -0.3953 -1.6226 2.2210 8573TIP3 H290825 11.447 7.554 12.815 -0.6672 3.0816 0.1631 8574TIP3 OH290826 8.934 9.362 13.938 0.0927 -0.1584 0.0287 8574TIP3 H190827 9.010 9.328 13.985 -0.5721 0.0666 1.2879 8574TIP3 H290828 8.956 9.349 13.845 1.7218 0.0308 0.3601 8575TIP3 OH290829 9.896 7.571 4.029 0.6094 0.3576 -0.0916 8575TIP3 H190830 9.948 7.493 4.049 -0.4356 -1.1091 -2.6055 8575TIP3 H290831 9.959 7.632 3.991 0.7296 -1.1294 -2.4626 8576TIP3 OH290832 9.413 2.679 13.174 0.1891 0.5385 -0.4542 8576TIP3 H190833 9.317 2.683 13.176 -0.1199 -3.3923 0.5544 8576TIP3 H290834 9.434 2.655 13.084 0.4663 3.2597 -1.1842 8577TIP3 OH290835 6.762 2.611 3.205 0.0390 0.4285 0.2592 8577TIP3 H190836 6.789 2.615 3.113 -0.3272 -0.5702 0.0932 8577TIP3 H290837 6.782 2.522 3.232 1.2692 1.0480 1.5288 8578TIP3 OH290838 8.615 11.206 11.707 0.2198 -0.6136 0.5609 8578TIP3 H190839 8.574 11.272 11.652 0.9226 0.6419 1.5066 8578TIP3 H290840 8.579 11.221 11.794 3.2282 1.1090 1.6310 8579TIP3 OH290841 4.415 11.954 10.745 0.8754 -0.0495 -0.2192 8579TIP3 H190842 4.365 11.934 10.824 1.9171 2.2101 1.1005 8579TIP3 H290843 4.349 11.953 10.675 -0.8540 1.6914 1.2777 8580TIP3 OH290844 4.964 11.803 5.436 -0.0754 0.4212 0.4037 8580TIP3 H190845 4.980 11.761 5.520 0.6054 -0.3893 -0.1172 8580TIP3 H290846 4.868 11.810 5.431 -0.2789 -1.8904 0.1333 8581TIP3 OH290847 12.164 10.501 13.877 0.1415 0.3770 0.1193 8581TIP3 H190848 12.111 10.539 13.807 2.8985 0.7614 -1.9232 8581TIP3 H290849 12.221 10.572 13.906 -0.1934 -0.0831 2.0586 8582TIP3 OH290850 1.041 1.141 2.862 0.1555 0.3488 -0.4213 8582TIP3 H190851 1.075 1.155 2.774 0.6279 0.6352 -0.1971 8582TIP3 H290852 1.067 1.051 2.883 -1.4813 -0.3455 -1.2383 8583TIP3 OH290853 2.180 9.494 13.770 0.0400 0.2854 0.3988 8583TIP3 H190854 2.192 9.495 13.676 1.3440 -0.3613 0.5371 8583TIP3 H290855 2.093 9.457 13.784 0.2879 -0.6463 -0.5070 8584TIP3 OH290856 9.679 9.871 3.216 0.2176 -0.1476 -0.6030 8584TIP3 H190857 9.747 9.929 3.251 -0.3603 1.7367 -2.3474 8584TIP3 H290858 9.725 9.816 3.152 0.5099 -0.6104 -0.0026 8585TIP3 OH290859 8.314 9.279 13.075 0.0178 0.4122 -0.2252 8585TIP3 H190860 8.308 9.351 13.138 -0.9680 -0.2167 0.4336 8585TIP3 H290861 8.224 9.248 13.066 0.3585 -0.4281 -0.8748 8586TIP3 OH290862 2.198 11.575 10.385 -0.2418 -0.2677 -0.0965 8586TIP3 H190863 2.107 11.605 10.384 -0.0455 0.9962 3.8549 8586TIP3 H290864 2.197 11.497 10.440 1.1981 0.5756 1.1958 8587TIP3 OH290865 10.362 0.663 0.979 -0.4343 0.0575 -0.1682 8587TIP3 H190866 10.292 0.616 0.935 -0.8832 1.3845 -0.9246 8587TIP3 H290867 10.391 0.729 0.915 1.6696 -0.6092 0.0178 8588TIP3 OH290868 0.260 6.108 1.602 -0.1665 0.0914 0.2515 8588TIP3 H190869 0.257 6.017 1.574 -1.7397 0.4135 -0.7169 8588TIP3 H290870 0.307 6.106 1.685 0.8149 -1.4427 -0.3096 8589TIP3 OH290871 10.963 0.673 4.932 -0.0824 -0.5610 0.3457 8589TIP3 H190872 10.979 0.755 4.886 1.8223 0.3072 2.3786 8589TIP3 H290873 10.910 0.698 5.008 -1.0291 -1.5566 0.0449 8590TIP3 OH290874 11.152 8.194 11.216 -0.2501 0.2038 0.1665 8590TIP3 H190875 11.175 8.286 11.208 -0.0874 0.1497 -0.0283 8590TIP3 H290876 11.211 8.159 11.282 1.0081 -0.1773 -1.1007 8591TIP3 OH290877 1.402 7.990 3.652 -0.1225 -0.0818 -0.1984 8591TIP3 H190878 1.471 8.036 3.605 1.0590 -1.8818 -0.3310 8591TIP3 H290879 1.382 8.046 3.726 1.6730 0.3966 -0.0268 8592TIP3 OH290880 9.523 6.426 13.958 -0.3204 -0.3928 -0.2930 8592TIP3 H190881 9.518 6.382 13.873 -0.4575 -1.8728 0.4493 8592TIP3 H290882 9.452 6.490 13.956 -2.3677 -2.5419 -0.1497 8593TIP3 OH290883 0.307 9.142 9.737 0.3615 -0.3191 0.2033 8593TIP3 H190884 0.329 9.051 9.761 -0.6492 -0.9297 -1.0550 8593TIP3 H290885 0.218 9.154 9.770 0.6194 0.3430 0.6692 8594TIP3 OH290886 11.224 10.193 10.127 -0.6366 1.1886 0.1120 8594TIP3 H190887 11.280 10.172 10.202 0.8935 2.3665 -0.6505 8594TIP3 H290888 11.168 10.264 10.159 -1.1500 0.5704 0.6211 8595TIP3 OH290889 0.471 7.450 1.643 -0.5043 -0.3088 -0.1670 8595TIP3 H190890 0.491 7.542 1.662 0.9834 -0.4587 -0.8137 8595TIP3 H290891 0.502 7.403 1.720 -2.2055 -0.2111 0.6157 8596TIP3 OH290892 2.084 8.538 1.247 0.2733 0.3320 -0.4690 8596TIP3 H190893 2.006 8.496 1.209 1.2638 -1.3169 -0.7662 8596TIP3 H290894 2.116 8.597 1.179 0.7063 -0.8756 -1.3429 8597TIP3 OH290895 0.323 6.921 1.301 0.1998 0.1564 0.2186 8597TIP3 H190896 0.361 6.942 1.387 1.2902 -0.2907 -0.1287 8597TIP3 H290897 0.345 6.995 1.246 -2.5670 1.5820 0.8653 8598TIP3 OH290898 10.158 9.239 3.967 0.1160 -0.3249 0.1182 8598TIP3 H190899 10.108 9.160 3.990 -1.3476 0.5169 -0.0110 8598TIP3 H290900 10.102 9.285 3.903 1.2475 0.4789 -0.3269 8599TIP3 OH290901 4.202 5.696 2.537 -0.2186 -0.4013 -0.4328 8599TIP3 H190902 4.128 5.654 2.493 -0.2963 -0.3410 -0.3594 8599TIP3 H290903 4.244 5.748 2.469 0.2057 -1.0299 -0.6621 8600TIP3 OH290904 2.268 9.582 10.029 0.0640 0.3501 -0.0856 8600TIP3 H190905 2.307 9.661 9.989 0.6987 0.0473 -0.0799 8600TIP3 H290906 2.326 9.562 10.103 0.0337 -0.2468 -0.2191 8601TIP3 OH290907 5.428 8.154 11.450 -0.4552 0.3560 -0.1691 8601TIP3 H190908 5.333 8.158 11.456 -0.5870 -1.1439 -0.9045 8601TIP3 H290909 5.446 8.074 11.401 1.2249 0.0745 0.8423 8602TIP3 OH290910 4.593 7.719 12.991 0.3196 0.1387 0.3917 8602TIP3 H190911 4.604 7.676 12.906 -0.6095 1.8323 -0.6419 8602TIP3 H290912 4.501 7.705 13.013 -0.4109 2.7459 -0.6897 8603TIP3 OH290913 1.455 0.121 0.197 -0.4516 -0.4878 -0.3516 8603TIP3 H190914 1.399 0.197 0.210 -0.5013 -0.1773 -2.0622 8603TIP3 H290915 1.529 0.135 0.256 -1.3185 -0.0345 0.6590 8604TIP3 OH290916 10.160 11.241 0.524 -0.2631 0.3806 -0.1843 8604TIP3 H190917 10.140 11.218 0.434 -1.4943 0.9104 -0.0622 8604TIP3 H290918 10.107 11.182 0.577 -1.4380 1.6932 0.1501 8605TIP3 OH290919 3.831 1.668 12.193 -0.0012 -0.1845 -0.2768 8605TIP3 H190920 3.767 1.720 12.241 -0.0282 0.7345 -1.2820 8605TIP3 H290921 3.791 1.581 12.186 0.0668 -0.4017 1.4675 8606TIP3 OH290922 8.707 1.232 12.812 -0.6125 0.5582 1.0594 8606TIP3 H190923 8.668 1.153 12.849 -1.0435 -0.1975 -0.8923 8606TIP3 H290924 8.658 1.304 12.852 -1.8659 -0.2580 1.0391 8607TIP3 OH290925 10.853 6.498 4.323 0.2331 -0.0497 0.0530 8607TIP3 H190926 10.821 6.414 4.357 0.5984 0.2326 1.1255 8607TIP3 H290927 10.948 6.493 4.333 0.4872 -0.4157 -2.0432 8608TIP3 OH290928 5.441 8.345 11.119 -0.4548 -0.4282 0.2786 8608TIP3 H190929 5.365 8.369 11.171 0.7995 1.1348 1.4863 8608TIP3 H290930 5.498 8.298 11.179 0.4213 0.2197 -0.0199 8609TIP3 OH290931 3.966 6.652 2.301 -0.2427 0.1596 0.3184 8609TIP3 H190932 3.887 6.654 2.246 0.0170 1.1972 -0.0415 8609TIP3 H290933 4.014 6.575 2.270 -0.6350 0.0950 -0.1524 8610TIP3 OH290934 1.600 11.276 9.957 0.3700 -0.6371 1.4819 8610TIP3 H190935 1.665 11.273 10.028 0.5975 0.2225 1.3208 8610TIP3 H290936 1.519 11.304 9.999 -0.0071 -2.0655 1.7490 8611TIP3 OH290937 7.832 10.290 4.180 -0.0059 -0.9823 -0.1682 8611TIP3 H190938 7.738 10.308 4.179 0.0654 -0.3556 1.3219 8611TIP3 H290939 7.839 10.195 4.173 -0.8307 -1.1484 1.0442 8612TIP3 OH290940 10.698 0.841 13.764 0.4702 0.1879 0.4316 8612TIP3 H190941 10.634 0.775 13.737 0.5576 0.2063 0.1784 8612TIP3 H290942 10.672 0.864 13.853 -1.1777 1.7638 -0.3963 8613TIP3 OH290943 1.341 5.744 9.533 0.1333 -0.3122 0.1315 8613TIP3 H190944 1.411 5.679 9.530 0.5754 0.0470 1.6392 8613TIP3 H290945 1.369 5.811 9.470 1.0784 -0.2672 0.5687 8614TIP3 OH290946 10.406 1.502 1.660 -0.4771 -0.3524 0.2594 8614TIP3 H190947 10.443 1.447 1.591 -1.6369 -0.1470 -0.5606 8614TIP3 H290948 10.371 1.578 1.614 0.0506 0.5192 1.2486 8615TIP3 OH290949 4.895 9.013 2.795 -0.5686 -0.0484 0.9415 8615TIP3 H190950 4.869 8.968 2.875 -0.9067 -2.6231 -0.5358 8615TIP3 H290951 4.819 9.007 2.738 -0.1136 1.2203 0.1476 8616TIP3 OH290952 4.011 10.272 3.202 0.0106 0.1734 -0.9368 8616TIP3 H190953 4.102 10.296 3.216 0.3618 -0.4010 -2.1261 8616TIP3 H290954 4.003 10.262 3.107 -1.1438 -0.3542 -0.8031 8617TIP3 OH290955 11.270 5.857 2.564 0.3512 0.4302 -0.4244 8617TIP3 H190956 11.238 5.809 2.640 1.3865 0.2781 -0.0666 8617TIP3 H290957 11.314 5.934 2.600 -1.5525 1.8635 -1.0055 8618TIP3 OH290958 0.845 9.921 9.910 -0.3206 -0.1668 -0.1772 8618TIP3 H190959 0.937 9.905 9.889 -0.5761 -0.5119 -1.1153 8618TIP3 H290960 0.798 9.854 9.861 -1.0188 -0.6820 1.1556 8619TIP3 OH290961 5.673 10.792 12.842 0.0178 -0.3286 0.1727 8619TIP3 H190962 5.627 10.839 12.773 -0.6814 -1.3748 -0.1117 8619TIP3 H290963 5.647 10.835 12.923 0.3409 0.5072 -0.1626 8620TIP3 OH290964 7.106 8.093 13.014 -0.7384 -0.0879 -0.2755 8620TIP3 H190965 7.148 8.138 12.941 -1.4682 -1.5627 -1.6741 8620TIP3 H290966 7.013 8.108 13.002 -1.0750 -2.4455 -1.2243 8621TIP3 OH290967 11.167 2.491 3.973 -0.1747 0.6727 -0.2512 8621TIP3 H190968 11.158 2.488 3.878 -0.5845 0.3738 -0.2090 8621TIP3 H290969 11.209 2.408 3.995 -1.4405 0.0569 -0.0468 8622TIP3 OH290970 5.887 10.351 10.116 0.0728 0.3505 -0.1582 8622TIP3 H190971 5.833 10.295 10.059 0.1297 -0.3350 0.4453 8622TIP3 H290972 5.963 10.374 10.062 0.8129 -1.4304 0.0651 8623TIP3 OH290973 3.697 9.210 2.508 0.0279 0.4885 -0.4868 8623TIP3 H190974 3.769 9.271 2.526 1.6366 -1.6986 1.0569 8623TIP3 H290975 3.639 9.219 2.584 1.3108 -1.2333 0.7587 8624TIP3 OH290976 0.641 0.793 9.912 -0.1189 -0.3735 -0.0381 8624TIP3 H190977 0.585 0.870 9.906 1.2749 0.6598 -0.2191 8624TIP3 H290978 0.581 0.719 9.902 -1.3712 0.6934 -0.6981 8625TIP3 OH290979 3.215 8.950 11.956 0.0196 0.0368 -0.4164 8625TIP3 H190980 3.230 8.940 11.862 -0.3227 1.9195 -0.7071 8625TIP3 H290981 3.222 8.861 11.991 0.3461 -0.6720 -2.1823 8626TIP3 OH290982 6.521 2.292 10.018 -0.3998 -0.1508 0.3863 8626TIP3 H190983 6.489 2.202 10.011 -0.7796 0.0053 0.1308 8626TIP3 H290984 6.587 2.288 10.088 -1.3377 -0.3684 1.2835 8627TIP3 OH290985 4.689 4.239 1.279 -0.9669 0.1645 0.7091 8627TIP3 H190986 4.771 4.246 1.328 -0.8398 2.7215 0.2553 8627TIP3 H290987 4.715 4.204 1.194 -1.0337 -3.1829 1.8961 8628TIP3 OH290988 5.636 1.469 3.692 -0.3721 0.0711 0.3538 8628TIP3 H190989 5.542 1.455 3.693 -0.1982 -1.5198 -0.9481 8628TIP3 H290990 5.652 1.525 3.616 -0.1552 -1.0418 -0.4546 8629TIP3 OH290991 10.430 10.962 2.602 -0.3563 0.7844 -0.1609 8629TIP3 H190992 10.353 10.938 2.550 0.5954 -0.3575 -1.1061 8629TIP3 H290993 10.435 10.895 2.669 0.5296 0.0872 -0.8965 8630TIP3 OH290994 2.977 3.226 10.599 0.1770 -0.1730 0.3940 8630TIP3 H190995 3.045 3.165 10.571 0.5861 0.6512 -0.4457 8630TIP3 H290996 2.895 3.177 10.588 0.5940 -1.0529 1.0951 8631TIP3 OH290997 11.947 1.400 11.020 0.2505 -0.0610 -0.6735 8631TIP3 H190998 11.888 1.458 11.068 0.9042 0.6486 -0.7301 8631TIP3 H290999 11.916 1.404 10.929 -2.2604 -2.9175 -0.1316 8632TIP3 OH291000 4.284 7.686 1.573 -0.3659 -0.5091 0.1170 8632TIP3 H191001 4.272 7.733 1.656 1.8824 2.4543 -1.0687 8632TIP3 H291002 4.372 7.649 1.579 -0.4368 -0.8179 -0.7231 8633TIP3 OH291003 1.406 11.006 12.325 -0.0919 0.7331 0.5274 8633TIP3 H191004 1.368 11.089 12.354 -0.2841 0.5909 0.6813 8633TIP3 H291005 1.492 11.030 12.290 0.7509 0.7249 2.4879 8634TIP3 OH291006 6.192 11.055 10.852 -0.0844 0.6182 0.0043 8634TIP3 H191007 6.283 11.044 10.822 -1.0316 -1.3389 -2.4555 8634TIP3 H291008 6.147 11.097 10.779 -1.4261 0.5252 0.7431 8635TIP3 OH291009 12.071 3.141 4.672 0.0486 -0.3215 -0.1458 8635TIP3 H191010 12.039 3.051 4.677 0.1408 -0.3596 -0.2400 8635TIP3 H291011 12.018 3.181 4.603 -0.2882 -0.1811 0.1932 8636TIP3 OH291012 6.189 6.410 13.322 -0.4789 0.1914 0.6394 8636TIP3 H191013 6.125 6.360 13.373 -1.9379 0.4623 -0.8509 8636TIP3 H291014 6.223 6.475 13.383 -0.5576 -0.8767 1.8546 8637TIP3 OH291015 9.839 9.962 0.841 0.3930 0.2531 -0.3209 8637TIP3 H191016 9.803 10.000 0.921 0.2193 -1.3590 0.4075 8637TIP3 H291017 9.771 9.978 0.775 -0.8301 -1.0029 0.5708 8638TIP3 OH291018 5.901 0.868 1.083 0.4226 -0.1373 -0.5737 8638TIP3 H191019 5.891 0.940 1.145 -1.6380 -0.2339 -0.7420 8638TIP3 H291020 5.995 0.863 1.067 1.0316 0.0570 2.3582 8639TIP3 OH291021 7.032 1.524 3.305 -0.6122 0.4205 0.4172 8639TIP3 H191022 7.111 1.568 3.271 -0.2265 -0.3188 0.3353 8639TIP3 H291023 7.014 1.456 3.241 0.2648 -1.1612 1.7866 8640TIP3 OH291024 11.282 8.158 4.377 0.1776 -0.0460 0.0814 8640TIP3 H191025 11.189 8.146 4.360 0.0669 0.9724 -0.0714 8640TIP3 H291026 11.304 8.241 4.334 1.0505 -0.0529 0.4948 8641TIP3 OH291027 5.192 2.425 9.445 0.2392 -0.5005 -0.0073 8641TIP3 H191028 5.261 2.391 9.388 -0.0511 0.0319 -0.6914 8641TIP3 H291029 5.202 2.376 9.527 1.1904 -0.6874 -0.2260 8642TIP3 OH291030 0.019 11.469 2.291 -0.2177 0.0195 0.3631 8642TIP3 H191031 0.105 11.488 2.254 -0.2011 -0.1006 0.3400 8642TIP3 H291032 12.241 11.555 2.305 -0.6648 0.0472 -0.9432 8643TIP3 OH291033 11.000 8.458 4.331 -0.4226 0.1942 -0.0521 8643TIP3 H191034 10.967 8.524 4.392 -1.8455 -0.1971 -0.3537 8643TIP3 H291035 11.019 8.382 4.385 -3.2106 -0.7227 -0.1763 8644TIP3 OH291036 12.150 10.350 10.009 -0.4992 -0.2048 0.3630 8644TIP3 H191037 12.060 10.358 9.978 -1.1951 -2.7907 1.5054 8644TIP3 H291038 12.142 10.327 10.101 1.3318 -0.4100 0.5002 8645TIP3 OH291039 6.144 4.397 2.740 -0.7311 0.6283 -0.6163 8645TIP3 H191040 6.129 4.341 2.816 -1.1891 -0.5509 -1.5452 8645TIP3 H291041 6.079 4.466 2.748 0.5104 1.6938 1.1026 8646TIP3 OH291042 6.932 9.875 0.043 -0.2629 -0.1115 0.2419 8646TIP3 H191043 6.968 9.847 0.127 -0.8217 0.2523 0.6067 8646TIP3 H291044 6.971 9.961 0.027 -0.3390 -0.0766 0.2438 8647TIP3 OH291045 8.679 2.178 2.145 -0.4319 -0.7622 -0.0441 8647TIP3 H191046 8.752 2.222 2.101 -1.1268 -2.2381 -2.9126 8647TIP3 H291047 8.707 2.087 2.155 -1.5119 -1.1467 -0.3401 8648TIP3 OH291048 8.746 6.031 12.583 0.0499 -0.2585 0.7127 8648TIP3 H191049 8.786 5.953 12.543 0.0534 0.4960 -0.8550 8648TIP3 H291050 8.820 6.087 12.606 0.0041 -0.1529 0.6051 8649TIP3 OH291051 4.537 3.488 1.266 0.9685 -0.0209 0.1069 8649TIP3 H191052 4.468 3.546 1.298 0.9958 -0.0768 0.2693 8649TIP3 H291053 4.570 3.445 1.345 1.9266 0.7951 0.1561 8650TIP3 OH291054 3.074 8.940 11.320 0.4543 0.5462 0.2853 8650TIP3 H191055 3.145 8.875 11.325 -1.3167 -1.6879 -1.4359 8650TIP3 H291056 3.002 8.901 11.369 -1.3594 0.0650 -2.5197 8651TIP3 OH291057 3.728 9.344 12.118 -0.4140 0.0953 0.0143 8651TIP3 H191058 3.688 9.431 12.128 -1.6850 -0.4760 0.1059 8651TIP3 H291059 3.785 9.335 12.194 -0.9086 0.5265 0.4501 8652TIP3 OH291060 7.272 3.846 4.491 0.6699 -0.0699 0.5283 8652TIP3 H191061 7.297 3.800 4.411 -2.3933 0.9168 -1.1884 8652TIP3 H291062 7.317 3.930 4.486 0.7242 -0.1292 -0.0307 8653TIP3 OH291063 2.642 10.850 3.757 -0.1035 0.0487 0.7747 8653TIP3 H191064 2.649 10.798 3.677 0.9772 -1.4434 1.7899 8653TIP3 H291065 2.659 10.940 3.729 0.5724 -0.4895 -0.6141 8654TIP3 OH291066 8.631 7.814 4.435 -0.1883 -0.0035 -0.4853 8654TIP3 H191067 8.655 7.868 4.511 0.2356 -0.9222 0.0535 8654TIP3 H291068 8.553 7.766 4.463 0.0525 -0.4517 -0.5690 8655TIP3 OH291069 9.984 0.531 10.356 -0.5226 0.3854 0.6197 8655TIP3 H191070 10.002 0.611 10.306 0.2420 0.2806 0.7150 8655TIP3 H291071 9.937 0.562 10.434 -0.6801 0.6841 0.4065 8656TIP3 OH291072 11.714 6.283 0.799 -0.4243 0.1594 -0.2327 8656TIP3 H191073 11.700 6.265 0.892 -0.8683 2.0586 0.1115 8656TIP3 H291074 11.694 6.200 0.756 -0.7704 -0.6068 1.3078 8657TIP3 OH291075 4.361 2.320 2.806 -0.4076 -0.3378 0.4193 8657TIP3 H191076 4.455 2.307 2.816 -0.4595 0.6323 2.9491 8657TIP3 H291077 4.321 2.257 2.866 -1.1171 2.1618 2.7698 8658TIP3 OH291078 5.933 2.052 1.111 -0.0797 -0.0680 0.4628 8658TIP3 H191079 5.911 2.145 1.106 0.3014 -0.0166 -0.7732 8658TIP3 H291080 6.026 2.051 1.135 0.3200 -0.0559 -0.9766 8659TIP3 OH291081 11.264 5.064 2.969 -0.2367 -0.1897 -0.0393 8659TIP3 H191082 11.330 5.134 2.971 -1.2249 0.8056 -0.9809 8659TIP3 H291083 11.293 5.007 2.897 -0.7942 0.6779 -0.9776 8660TIP3 OH291084 9.669 10.669 11.934 0.1241 0.2007 0.7731 8660TIP3 H191085 9.710 10.754 11.947 -0.0092 0.2553 0.8346 8660TIP3 H291086 9.684 10.623 12.017 1.6955 -0.4734 0.1675 8661TIP3 OH291087 1.960 7.708 10.784 -0.3152 -0.0604 0.1752 8661TIP3 H191088 1.999 7.668 10.706 0.1136 0.6799 0.0022 8661TIP3 H291089 2.034 7.744 10.833 -0.6097 -0.2597 0.7802 8662TIP3 OH291090 3.105 8.183 10.790 0.5319 -0.5746 0.4645 8662TIP3 H191091 3.107 8.122 10.717 1.5427 1.0065 -0.9009 8662TIP3 H291092 3.057 8.259 10.758 -0.3959 -0.4664 2.0008 8663TIP3 OH291093 3.053 1.296 9.232 0.0720 -0.7066 -0.2560 8663TIP3 H191094 2.972 1.266 9.273 0.6165 -0.7466 0.8390 8663TIP3 H291095 3.028 1.321 9.143 -1.6293 1.4653 0.7461 8664TIP3 OH291096 2.973 6.202 1.454 0.0525 -0.0958 0.5178 8664TIP3 H191097 3.019 6.123 1.424 0.8998 -0.5316 2.7656 8664TIP3 H291098 3.018 6.274 1.409 -0.7467 -0.8317 -1.5847 8665TIP3 OH291099 5.045 0.628 4.761 0.8246 0.0796 0.1564 8665TIP3 H191100 5.055 0.600 4.670 -0.2139 1.9624 -0.5978 8665TIP3 H291101 5.117 0.586 4.807 2.0393 -0.0283 -1.7464 8666TIP3 OH291102 4.695 6.131 12.106 -0.1329 -0.1382 0.0192 8666TIP3 H191103 4.666 6.065 12.043 1.2346 -0.9348 0.1828 8666TIP3 H291104 4.722 6.206 12.053 0.2936 -0.5174 -0.3039 8667TIP3 OH291105 5.133 9.224 10.060 -0.0740 -0.1265 0.7076 8667TIP3 H191106 5.150 9.162 9.989 1.1569 0.0463 0.8159 8667TIP3 H291107 5.095 9.300 10.018 -0.0733 -0.3309 0.3367 8668TIP3 OH291108 9.163 1.594 5.065 0.5770 0.2486 0.2385 8668TIP3 H191109 9.210 1.655 5.122 -0.2733 0.8271 0.3484 8668TIP3 H291110 9.093 1.647 5.027 -0.2989 -0.7113 0.4809 8669TIP3 OH291111 3.548 7.137 9.324 -0.1216 -0.4979 -0.3884 8669TIP3 H191112 3.571 7.044 9.318 1.6241 -0.0565 -1.1923 8669TIP3 H291113 3.625 7.183 9.290 0.2018 1.3556 2.4592 8670TIP3 OH291114 3.269 8.696 12.115 -0.2649 -0.6186 0.3495 8670TIP3 H191115 3.296 8.612 12.152 -0.9897 -0.7437 0.6143 8670TIP3 H291116 3.315 8.762 12.166 0.3971 -0.8543 0.0674 8671TIP3 OH291117 8.099 7.150 10.736 -0.3310 0.6622 0.1082 8671TIP3 H191118 8.005 7.142 10.719 -0.2824 1.1361 -0.4322 8671TIP3 H291119 8.119 7.079 10.797 -0.9107 0.1360 -0.3004 8672TIP3 OH291120 6.508 4.656 13.087 -0.8444 -0.5475 0.0396 8672TIP3 H191121 6.428 4.658 13.034 0.5013 -0.3953 -2.1109 8672TIP3 H291122 6.537 4.748 13.091 -1.4783 -0.3796 2.0453 8673TIP3 OH291123 5.482 10.356 10.232 -0.2527 -0.1474 0.8856 8673TIP3 H191124 5.571 10.385 10.253 -0.6667 1.1154 0.9583 8673TIP3 H291125 5.467 10.282 10.290 1.6420 -2.0010 -0.8418 8674TIP3 OH291126 10.686 2.654 1.134 -0.2346 0.3036 0.3900 8674TIP3 H191127 10.595 2.671 1.160 -0.0550 -0.3352 1.5423 8674TIP3 H291128 10.679 2.603 1.054 -0.9037 0.2579 0.4668 8675TIP3 OH291129 5.814 3.481 9.222 0.1045 -0.0106 0.1473 8675TIP3 H191130 5.799 3.434 9.140 -2.0390 -0.9495 1.0200 8675TIP3 H291131 5.838 3.413 9.284 -0.8077 0.3380 0.8952 8676TIP3 OH291132 3.469 10.299 9.901 -0.0306 -0.2688 -0.2812 8676TIP3 H191133 3.501 10.302 9.991 1.4126 -1.6810 -0.7102 8676TIP3 H291134 3.435 10.211 9.890 1.6139 -0.7929 -1.6587 8677TIP3 OH291135 7.556 4.965 11.347 -0.1436 -0.7449 -0.1507 8677TIP3 H191136 7.533 4.872 11.338 -0.9990 -0.5241 -0.3175 8677TIP3 H291137 7.486 5.002 11.402 -0.2066 -0.0527 -0.6881 8678TIP3 OH291138 12.006 3.419 12.007 -0.4558 0.0807 -0.5052 8678TIP3 H191139 12.056 3.433 12.087 -2.0279 -1.1085 0.7438 8678TIP3 H291140 12.063 3.366 11.952 0.6602 0.9494 -0.2187 8679TIP3 OH291141 10.167 5.839 13.557 -0.2692 -0.2502 -0.2967 8679TIP3 H191142 10.158 5.829 13.462 -2.2673 0.7864 -0.2623 8679TIP3 H291143 10.153 5.932 13.573 0.6177 -0.3052 0.9942 8680TIP3 OH291144 1.279 12.173 3.694 -0.2014 0.1651 -0.0597 8680TIP3 H191145 1.229 12.254 3.686 -0.3015 0.2735 1.4561 8680TIP3 H291146 1.368 12.201 3.715 0.7799 0.0039 -3.4750 8681TIP3 OH291147 5.565 3.828 3.758 -0.3659 -0.2035 0.1478 8681TIP3 H191148 5.595 3.824 3.849 -0.3474 -0.2748 0.1387 8681TIP3 H291149 5.572 3.738 3.727 0.6692 0.0048 -0.2676 8682TIP3 OH291150 0.824 8.086 11.759 -0.5114 -0.0211 1.1702 8682TIP3 H191151 0.759 8.031 11.803 -0.6643 -0.1212 0.8263 8682TIP3 H291152 0.804 8.175 11.787 -2.8579 0.3993 -1.3297 8683TIP3 OH291153 11.228 6.065 11.435 0.4681 -0.0540 -0.3531 8683TIP3 H191154 11.246 6.133 11.369 1.5815 -0.9436 -1.0011 8683TIP3 H291155 11.314 6.042 11.470 -0.1461 0.7962 1.8677 8684TIP3 OH291156 10.408 0.533 2.418 0.1157 -0.3736 -0.5280 8684TIP3 H191157 10.443 0.465 2.475 -0.1829 0.7504 1.0836 8684TIP3 H291158 10.424 0.614 2.466 -2.6909 0.3792 -0.6957 8685TIP3 OH291159 5.582 10.810 3.535 -0.1175 -0.2240 -0.5151 8685TIP3 H191160 5.645 10.804 3.463 0.9188 -1.9095 0.4646 8685TIP3 H291161 5.617 10.879 3.592 0.4051 -0.5825 -0.3939 8686TIP3 OH291162 2.408 10.411 14.169 0.4201 0.0279 0.1078 8686TIP3 H191163 2.378 10.346 14.233 3.0228 -0.0905 1.3202 8686TIP3 H291164 2.374 10.494 14.201 -1.1567 -0.4231 -0.2970 8687TIP3 OH291165 5.263 4.276 8.963 -0.5650 -0.3815 0.2223 8687TIP3 H191166 5.245 4.190 9.003 -0.2988 -0.6470 -0.2188 8687TIP3 H291167 5.329 4.257 8.896 0.3047 0.3468 0.8515 8688TIP3 OH291168 1.833 5.249 2.668 -0.0859 0.2395 -0.2032 8688TIP3 H191169 1.869 5.337 2.664 -1.6553 0.9365 0.2533 8688TIP3 H291170 1.858 5.208 2.586 0.5717 1.1475 -0.4599 8689TIP3 OH291171 0.368 10.019 3.885 -0.0294 0.3103 -0.0522 8689TIP3 H191172 0.318 10.033 3.805 -0.8640 -0.0066 0.4046 8689TIP3 H291173 0.305 10.032 3.956 -0.2699 -2.9244 0.4836 8690TIP3 OH291174 2.568 2.974 1.817 -0.1623 -0.4888 -0.1093 8690TIP3 H191175 2.623 2.900 1.791 -0.0899 -1.1043 1.6499 8690TIP3 H291176 2.622 3.024 1.879 -0.7928 0.1389 -0.0523 8691TIP3 OH291177 2.523 0.285 11.789 -0.1502 0.8647 -0.3944 8691TIP3 H191178 2.514 0.343 11.865 0.5338 1.8164 -1.0306 8691TIP3 H291179 2.460 0.318 11.725 -1.3689 -0.4723 0.0447 8692TIP3 OH291180 0.541 0.317 9.856 0.0821 -0.1483 0.2414 8692TIP3 H191181 0.463 0.270 9.825 0.0233 -1.3276 2.0528 8692TIP3 H291182 0.579 0.260 9.922 2.4845 0.4436 -0.5380 8693TIP3 OH291183 11.292 3.116 3.662 0.1053 0.2303 0.0614 8693TIP3 H191184 11.377 3.158 3.674 0.0666 0.2692 0.1962 8693TIP3 H291185 11.300 3.033 3.709 0.8480 -0.8124 -1.8017 8694TIP3 OH291186 2.212 12.218 10.150 0.8713 0.0849 -0.1573 8694TIP3 H191187 2.262 12.184 10.075 0.1926 -0.5654 -0.3263 8694TIP3 H291188 2.214 0.052 10.139 -0.1985 -0.0339 -1.6642 8695TIP3 OH291189 5.625 9.343 4.540 -0.5052 0.0678 0.1244 8695TIP3 H191190 5.661 9.289 4.610 0.8670 0.9170 0.1137 8695TIP3 H291191 5.666 9.309 4.460 1.1337 1.6868 0.2257 8696TIP3 OH291192 3.251 1.169 4.183 -0.4292 -0.0191 0.2500 8696TIP3 H191193 3.310 1.233 4.223 0.3234 -1.3810 1.4295 8696TIP3 H291194 3.180 1.160 4.247 -0.5631 -0.3074 0.0580 8697TIP3 OH291195 9.179 10.802 4.845 0.4092 -0.6285 -0.0523 8697TIP3 H191196 9.214 10.750 4.772 2.4368 -0.3906 0.6795 8697TIP3 H291197 9.128 10.739 4.896 -0.6328 -0.9107 -1.3792 8698TIP3 OH291198 11.611 1.234 4.058 -0.0488 -0.2377 0.4507 8698TIP3 H191199 11.641 1.194 4.140 0.9527 0.1102 0.2750 8698TIP3 H291200 11.622 1.165 3.992 0.9402 0.0613 0.2863 8699TIP3 OH291201 9.111 11.406 0.507 -0.3258 -0.4468 -0.3350 8699TIP3 H191202 9.146 11.441 0.425 1.6685 1.6949 1.2823 8699TIP3 H291203 9.018 11.425 0.504 -0.3437 -0.6249 -2.1483 8700TIP3 OH291204 0.176 8.550 9.524 -0.0728 -0.1904 0.0673 8700TIP3 H191205 0.160 8.506 9.440 1.4546 -0.0880 -0.3023 8700TIP3 H291206 0.115 8.507 9.584 0.9552 -2.4857 -0.3966 8701TIP3 OH291207 5.502 1.291 14.025 -0.2406 0.2444 0.2680 8701TIP3 H191208 5.531 1.262 14.112 -1.7479 -3.2164 -0.2222 8701TIP3 H291209 5.568 1.257 13.965 -1.4298 -1.2262 -0.2459 8702TIP3 OH291210 8.257 7.655 11.031 -0.1689 -0.6808 -0.3932 8702TIP3 H191211 8.273 7.746 11.004 1.1953 -0.5140 0.8369 8702TIP3 H291212 8.173 7.658 11.077 0.5690 0.2979 0.9660 8703TIP3 OH291213 8.955 8.891 1.157 -0.1181 0.2261 0.4070 8703TIP3 H191214 8.882 8.876 1.218 -0.8342 -1.4504 -0.7722 8703TIP3 H291215 9.016 8.946 1.206 -1.0601 -0.3112 2.3059 8704TIP3 OH291216 4.678 0.738 0.297 -0.0823 0.0927 0.4954 8704TIP3 H191217 4.675 0.777 0.210 -1.8311 -0.4724 0.2745 8704TIP3 H291218 4.730 0.799 0.349 -1.3158 1.8550 -0.2588 8705TIP3 OH291219 8.689 12.027 2.061 -0.2011 0.2430 -0.2949 8705TIP3 H191220 8.740 11.947 2.053 -0.2936 0.0244 1.0354 8705TIP3 H291221 8.683 12.042 2.156 -1.7574 0.7944 -0.4517 8706TIP3 OH291222 4.870 8.449 13.464 0.1434 0.2968 -0.7946 8706TIP3 H191223 4.869 8.379 13.399 1.5483 0.5374 -1.1035 8706TIP3 H291224 4.867 8.529 13.413 -3.4254 0.5781 -0.4140 8707TIP3 OH291225 10.210 8.232 1.786 -0.0211 0.1842 -0.1863 8707TIP3 H191226 10.276 8.266 1.846 -1.7140 -0.3365 2.1192 8707TIP3 H291227 10.137 8.294 1.792 -1.2750 -1.2721 0.4413 8708TIP3 OH291228 5.091 4.403 11.882 1.0718 -0.7628 0.5961 8708TIP3 H191229 5.096 4.446 11.968 -2.3072 0.2773 0.4268 8708TIP3 H291230 5.053 4.470 11.825 -1.1256 -2.8341 -0.5347 8709TIP3 OH291231 4.513 2.149 12.039 0.2952 0.2715 -0.2795 8709TIP3 H191232 4.478 2.140 12.128 -0.6615 0.5432 -0.6144 8709TIP3 H291233 4.558 2.233 12.039 0.8535 -0.0251 0.1273 8710TIP3 OH291234 2.026 2.674 4.637 0.2284 -0.2008 0.5780 8710TIP3 H191235 2.006 2.711 4.552 -0.9608 2.2916 1.8572 8710TIP3 H291236 1.951 2.695 4.692 -0.2361 -3.9468 1.7159 8711TIP3 OH291237 0.441 9.718 4.616 0.1805 0.1737 0.1466 8711TIP3 H191238 0.396 9.733 4.533 0.8835 -0.8938 -0.4584 8711TIP3 H291239 0.532 9.698 4.591 0.4692 0.1084 1.1864 8712TIP3 OH291240 9.914 6.798 9.619 0.1280 -0.0654 -0.2748 8712TIP3 H191241 9.823 6.825 9.609 0.3254 0.9790 0.5184 8712TIP3 H291242 9.914 6.738 9.693 0.2752 1.0940 0.6909 8713TIP3 OH291243 1.503 2.694 3.967 -0.0930 -0.4523 0.3228 8713TIP3 H191244 1.409 2.676 3.971 -0.1646 -0.0636 0.4025 8713TIP3 H291245 1.538 2.623 3.913 -0.4436 -0.5480 0.2135 8714TIP3 OH291246 5.260 0.676 10.588 -0.4535 -0.5935 0.2722 8714TIP3 H191247 5.239 0.763 10.555 -0.1193 -0.4101 0.5281 8714TIP3 H291248 5.295 0.691 10.676 0.9492 -0.8378 -0.2023 8715TIP3 OH291249 2.042 0.704 10.774 0.5158 0.4431 -0.4262 8715TIP3 H191250 1.995 0.666 10.848 -1.4033 0.2506 -1.6745 8715TIP3 H291251 2.123 0.738 10.812 -1.1694 1.9450 2.0902 8716TIP3 OH291252 11.547 1.624 10.894 0.2615 -0.0807 0.5317 8716TIP3 H191253 11.527 1.535 10.865 -0.2236 0.0311 0.5119 8716TIP3 H291254 11.633 1.618 10.934 0.9320 -0.2635 -0.8826 8717TIP3 OH291255 7.371 9.944 12.292 -0.2795 -0.3629 -0.6076 8717TIP3 H191256 7.304 9.928 12.225 -0.9032 0.7874 -0.2846 8717TIP3 H291257 7.412 10.026 12.266 2.3726 -1.9477 -1.8580 8718TIP3 OH291258 9.581 12.054 3.365 0.4268 -0.3169 0.1893 8718TIP3 H191259 9.513 11.987 3.368 -0.0196 0.1607 1.8628 8718TIP3 H291260 9.547 12.126 3.419 2.3871 -0.2177 1.3877 8719TIP3 OH291261 9.053 2.396 0.115 0.0915 0.5461 -0.2535 8719TIP3 H191262 9.055 2.304 0.090 0.1415 0.3874 0.3163 8719TIP3 H291263 8.962 2.424 0.099 0.1497 0.4765 -0.7011 8720TIP3 OH291264 3.501 0.649 3.219 0.5871 0.3654 -0.3614 8720TIP3 H191265 3.428 0.707 3.240 1.5620 1.5061 0.0699 8720TIP3 H291266 3.544 0.692 3.145 1.2953 0.1711 -0.0697 8721TIP3 OH291267 10.697 8.281 11.814 0.1240 -0.5100 0.3873 8721TIP3 H191268 10.615 8.317 11.778 -0.2733 -0.0228 1.7306 8721TIP3 H291269 10.676 8.190 11.833 0.7195 -1.1537 -1.7232 8722TIP3 OH291270 9.765 8.977 2.563 -0.6446 -0.3211 -0.4511 8722TIP3 H191271 9.829 8.981 2.634 0.2671 -1.2092 -1.2035 8722TIP3 H291272 9.808 8.927 2.494 -0.8431 1.9491 -2.3475 8723TIP3 OH291273 7.748 0.965 11.548 0.5163 0.9227 0.0981 8723TIP3 H191274 7.720 1.051 11.517 -0.7541 1.4121 2.3797 8723TIP3 H291275 7.667 0.917 11.563 1.1631 -0.1298 0.3292 8724TIP3 OH291276 6.503 8.411 11.750 -0.4082 0.0923 -0.2816 8724TIP3 H191277 6.448 8.332 11.744 -1.1492 0.5433 0.4449 8724TIP3 H291278 6.492 8.441 11.840 2.9706 -1.1707 0.7149 8725TIP3 OH291279 5.455 9.485 2.154 0.1405 0.1355 -0.0875 8725TIP3 H191280 5.436 9.400 2.114 -1.0872 0.4647 -0.2440 8725TIP3 H291281 5.398 9.489 2.231 0.9002 0.4220 0.4661 8726TIP3 OH291282 5.187 10.138 1.538 -0.2369 -0.3315 0.0089 8726TIP3 H191283 5.166 10.219 1.492 -1.8508 -1.6175 -1.6955 8726TIP3 H291284 5.171 10.157 1.630 0.6103 1.5888 -0.1908 8727TIP3 OH291285 3.048 4.361 0.407 0.1357 0.2031 -0.1121 8727TIP3 H191286 3.038 4.270 0.436 -1.0372 0.7558 1.3772 8727TIP3 H291287 2.962 4.400 0.422 -0.0312 1.0327 -2.8199 8728TIP3 OH291288 1.281 5.952 12.752 -0.1643 -0.7311 0.0288 8728TIP3 H191289 1.355 5.929 12.809 -0.8490 0.5513 1.5396 8728TIP3 H291290 1.218 5.882 12.765 0.0910 -0.9566 0.0650 8729TIP3 OH291291 10.851 9.782 13.498 -0.1438 0.1956 0.0583 8729TIP3 H191292 10.761 9.814 13.485 0.3135 1.8349 0.6132 8729TIP3 H291293 10.860 9.775 13.593 0.5178 0.7084 0.0380 8730TIP3 OH291294 0.947 0.331 4.897 -0.0091 -0.2648 -0.1509 8730TIP3 H191295 0.997 0.249 4.899 0.1539 -0.1506 0.5181 8730TIP3 H291296 0.855 0.302 4.894 -0.0402 -0.5084 1.8762 8731TIP3 OH291297 0.378 11.276 1.922 0.5898 -0.0924 0.7517 8731TIP3 H191298 0.445 11.212 1.896 2.9517 2.5057 -0.0743 8731TIP3 H291299 0.316 11.276 1.849 1.1343 -0.6842 0.2788 8732TIP3 OH291300 11.297 3.452 12.978 -0.3355 0.3256 -0.1246 8732TIP3 H191301 11.372 3.490 13.022 0.5085 1.9656 -2.7713 8732TIP3 H291302 11.328 3.431 12.890 -2.0071 -2.4435 -0.1876 8733TIP3 OH291303 8.955 5.534 14.222 -0.5584 -0.4403 -0.2751 8733TIP3 H191304 8.886 5.471 0.012 0.3844 -0.3763 3.2724 8733TIP3 H291305 9.032 5.480 14.205 -0.0399 -0.3830 1.6618 8734TIP3 OH291306 0.056 5.855 13.034 0.2349 0.1938 0.5359 8734TIP3 H191307 0.030 5.766 13.058 0.6669 -0.2043 -0.4107 8734TIP3 H291308 0.107 5.844 12.953 1.5408 1.1514 1.1912 8735TIP3 OH291309 1.199 4.753 3.735 -0.5797 -0.4729 0.6103 8735TIP3 H191310 1.243 4.769 3.651 -0.9852 1.0097 0.6643 8735TIP3 H291311 1.146 4.675 3.719 -0.5227 -0.3116 -0.4634 8736TIP3 OH291312 3.820 9.312 4.092 0.3107 0.7661 -0.0329 8736TIP3 H191313 3.807 9.406 4.080 -0.9224 0.4939 -1.0526 8736TIP3 H291314 3.863 9.304 4.177 -3.3537 2.0189 2.1453 8737TIP3 OH291315 1.349 8.476 3.274 0.5517 -0.3415 -0.3537 8737TIP3 H191316 1.376 8.529 3.350 -0.8209 0.3012 -0.2846 8737TIP3 H291317 1.429 8.432 3.246 1.5883 1.1892 0.0563 8738TIP3 OH291318 7.857 2.853 1.675 -0.1000 -0.2098 0.4536 8738TIP3 H191319 7.862 2.761 1.702 -1.4089 -0.0069 1.4754 8738TIP3 H291320 7.775 2.859 1.627 -1.2093 0.8765 2.3813 8739TIP3 OH291321 0.858 4.341 0.499 -0.1326 0.2571 0.5057 8739TIP3 H191322 0.775 4.364 0.541 -1.1866 0.5374 -1.6104 8739TIP3 H291323 0.840 4.259 0.454 0.9431 0.0075 0.5140 8740TIP3 OH291324 6.393 1.022 4.595 -0.5369 0.5817 0.2281 8740TIP3 H191325 6.319 1.071 4.631 -0.3937 -0.8588 2.7129 8740TIP3 H291326 6.354 0.942 4.561 -0.1702 -0.1107 1.4010 8741TIP3 OH291327 2.622 10.223 1.761 0.3589 -0.6590 -0.1962 8741TIP3 H191328 2.684 10.209 1.690 0.0182 -0.1757 -0.5970 8741TIP3 H291329 2.543 10.178 1.733 -0.2270 0.6675 -0.7661 8742TIP3 OH291330 1.262 8.986 12.899 -0.0200 -1.0196 -0.3834 8742TIP3 H191331 1.352 9.019 12.910 -0.3526 0.1760 -1.0087 8742TIP3 H291332 1.218 9.010 12.980 -0.1001 -0.4070 -0.5968 8743TIP3 OH291333 2.952 11.628 12.423 0.0544 0.3688 -0.4360 8743TIP3 H191334 2.968 11.633 12.329 -0.7518 -2.9852 -0.8886 8743TIP3 H291335 2.883 11.692 12.439 -0.1940 0.6160 -2.2465 8744TIP3 OH291336 12.075 2.667 3.547 -0.0345 0.3467 -0.0183 8744TIP3 H191337 12.043 2.617 3.472 1.4193 1.1962 -1.2601 8744TIP3 H291338 12.107 2.601 3.608 0.1858 -0.3165 -0.8280 8745TIP3 OH291339 3.029 1.446 1.099 -0.0154 -0.1435 0.3404 8745TIP3 H191340 3.097 1.510 1.119 1.1166 -1.3704 0.6029 8745TIP3 H291341 3.045 1.421 1.008 0.4268 -1.0425 0.6523 8746TIP3 OH291342 3.692 8.515 0.949 0.0915 -0.1547 1.1388 8746TIP3 H191343 3.652 8.538 1.033 3.1645 -0.0288 2.7149 8746TIP3 H291344 3.622 8.471 0.900 -2.0615 0.5278 3.3853 8747TIP3 OH291345 12.188 8.154 0.495 -0.1496 0.1927 0.2069 8747TIP3 H191346 12.100 8.119 0.508 0.0820 0.1997 2.1779 8747TIP3 H291347 12.193 8.227 0.557 0.9242 0.8127 -0.5762 8748TIP3 OH291348 3.741 2.031 9.508 -0.0186 0.4193 -0.3194 8748TIP3 H191349 3.782 1.945 9.494 1.0957 1.0956 -1.3897 8748TIP3 H291350 3.696 2.049 9.425 0.2459 1.1130 -0.3164 8749TIP3 OH291351 4.471 5.535 0.461 0.6993 0.6264 -1.0519 8749TIP3 H191352 4.498 5.621 0.492 1.2242 0.6528 -1.5650 8749TIP3 H291353 4.530 5.474 0.505 -1.0425 0.3215 0.9812 8750TIP3 OH291354 12.163 2.555 12.027 0.2888 -0.3530 -0.2150 8750TIP3 H191355 12.149 2.477 12.081 2.2807 0.2926 1.3777 8750TIP3 H291356 12.230 2.605 12.074 -0.5886 2.1238 -1.4088 8751TIP3 OH291357 1.230 8.183 12.605 -0.1729 0.1980 0.2309 8751TIP3 H191358 1.227 8.271 12.644 0.2840 0.7393 -0.9208 8751TIP3 H291359 1.201 8.195 12.515 0.7707 -0.6794 -0.2115 8752TIP3 OH291360 4.389 4.904 0.223 -0.3207 0.2419 0.6033 8752TIP3 H191361 4.402 4.932 0.132 1.0991 -0.4217 0.5748 8752TIP3 H291362 4.311 4.848 0.219 0.2277 -0.4863 -0.3780 8753TIP3 OH291363 7.481 0.374 2.368 -0.5447 0.2066 0.1405 8753TIP3 H191364 7.524 0.290 2.349 -0.7480 -0.0421 0.7396 8753TIP3 H291365 7.447 0.363 2.457 0.4213 1.3421 0.6665 8754TIP3 OH291366 0.682 2.298 0.516 -0.5744 -0.0158 -0.1114 8754TIP3 H191367 0.726 2.344 0.445 1.1282 0.6929 1.3180 8754TIP3 H291368 0.609 2.355 0.541 1.4026 1.9345 1.5154 8755TIP3 OH291369 7.412 10.746 10.681 0.8536 -0.3807 0.6703 8755TIP3 H191370 7.359 10.685 10.732 0.5725 0.4893 1.4452 8755TIP3 H291371 7.500 10.739 10.719 0.9961 -0.8281 0.2743 8756TIP3 OH291372 4.855 7.594 1.561 -0.4712 -0.0306 0.5948 8756TIP3 H191373 4.815 7.631 1.640 -0.4452 -1.0991 1.1178 8756TIP3 H291374 4.936 7.552 1.592 -1.1294 -1.6246 0.2280 8757TIP3 OH291375 10.269 9.214 11.553 0.1324 0.4614 -0.2765 8757TIP3 H191376 10.192 9.158 11.546 0.4470 -0.2184 1.3173 8757TIP3 H291377 10.329 9.167 11.610 2.4011 0.3005 -2.5957 8758TIP3 OH291378 9.862 5.187 10.225 0.3882 -0.0015 0.4334 8758TIP3 H191379 9.845 5.094 10.237 0.7145 0.0517 1.3419 8758TIP3 H291380 9.812 5.230 10.295 -0.0443 0.5335 -0.1891 8759TIP3 OH291381 0.308 5.822 1.993 -0.5440 0.1499 -0.0541 8759TIP3 H191382 0.231 5.829 2.049 0.5219 0.3776 1.4356 8759TIP3 H291383 0.281 5.761 1.925 -1.1688 -2.0764 2.0291 8760TIP3 OH291384 11.107 8.990 8.913 -0.5124 -0.1205 -0.0393 8760TIP3 H191385 11.142 9.078 8.926 -2.3169 0.6620 -0.1939 8760TIP3 H291386 11.164 8.934 8.964 0.8667 1.0853 -0.1700 8761TIP3 OH291387 8.019 6.035 10.499 -0.2486 -0.1733 -0.1013 8761TIP3 H191388 7.985 6.101 10.560 -1.1862 -0.1500 -0.6366 8761TIP3 H291389 8.108 6.066 10.479 -0.5845 0.8111 -0.1640 8762TIP3 OH291390 2.957 3.748 2.137 -0.3087 -0.2584 0.3121 8762TIP3 H191391 3.036 3.789 2.101 1.4448 1.0519 4.8758 8762TIP3 H291392 2.885 3.790 2.091 1.5664 0.6977 -1.9931 8763TIP3 OH291393 2.894 5.244 1.959 0.1778 0.2651 -0.3775 8763TIP3 H191394 2.807 5.234 1.998 0.6200 1.0115 0.8615 8763TIP3 H291395 2.937 5.309 2.014 1.4400 0.0867 -1.1259 8764TIP3 OH291396 6.020 9.465 9.711 -0.0729 0.1527 0.1280 8764TIP3 H191397 6.004 9.525 9.638 1.0054 -0.1145 -0.3463 8764TIP3 H291398 6.046 9.383 9.669 0.2997 -0.0821 0.8056 8765TIP3 OH291399 5.081 2.889 13.915 0.4635 -0.0321 0.3645 8765TIP3 H191400 5.001 2.874 13.965 0.7902 -0.8437 0.6546 8765TIP3 H291401 5.058 2.865 13.826 0.4191 -0.3895 0.4709 8766TIP3 OH291402 5.871 10.935 0.774 -0.2240 -0.2838 -0.1461 8766TIP3 H191403 5.814 10.864 0.743 -1.7257 0.8617 -0.1024 8766TIP3 H291404 5.922 10.959 0.697 -0.5772 -0.6054 -0.4924 8767TIP3 OH291405 5.584 4.003 11.126 -0.3415 -0.2401 -0.3421 8767TIP3 H191406 5.540 4.042 11.050 0.6566 -0.1525 -0.8845 8767TIP3 H291407 5.650 4.067 11.151 0.7993 -1.2283 -0.7598 8768TIP3 OH291408 3.535 8.900 9.386 0.2602 -0.2587 0.4743 8768TIP3 H191409 3.478 8.831 9.422 -0.6526 -0.3934 -1.1058 8768TIP3 H291410 3.474 8.963 9.347 1.1624 -0.0639 -0.6730 8769TIP3 OH291411 11.221 1.826 4.086 -0.2472 -0.2128 0.2362 8769TIP3 H191412 11.252 1.861 4.170 -0.2054 -0.0463 0.1535 8769TIP3 H291413 11.237 1.732 4.091 -0.2678 -0.2072 0.4243 8770TIP3 OH291414 8.105 1.590 2.145 0.8630 0.5792 0.3325 8770TIP3 H191415 8.057 1.632 2.073 1.6527 1.3916 0.2611 8770TIP3 H291416 8.050 1.604 2.222 -0.6647 -1.4705 -0.2802 8771TIP3 OH291417 0.101 7.385 5.366 0.6039 1.0584 -0.4037 8771TIP3 H191418 0.022 7.331 5.377 0.0224 1.5105 -2.0520 8771TIP3 H291419 0.105 7.436 5.447 0.8415 -0.9728 0.9505 8772TIP3 OH291420 0.667 5.638 12.783 0.0362 0.1056 0.5082 8772TIP3 H191421 0.721 5.680 12.716 -0.0703 -0.3433 0.1419 8772TIP3 H291422 0.583 5.622 12.740 -0.4116 0.8154 1.0815 8773TIP3 OH291423 4.570 2.755 4.136 -0.1338 0.2725 0.0212 8773TIP3 H191424 4.532 2.669 4.151 0.1714 0.4049 1.8015 8773TIP3 H291425 4.641 2.740 4.074 0.4245 -0.8846 0.9151 8774TIP3 OH291426 11.324 7.441 10.047 -0.1944 -1.4236 0.2367 8774TIP3 H191427 11.256 7.489 10.094 0.2269 0.2250 -0.7636 8774TIP3 H291428 11.332 7.358 10.095 -0.9956 -0.5397 2.0013 8775TIP3 OH291429 10.548 4.239 11.139 0.1916 0.8590 0.1988 8775TIP3 H191430 10.555 4.247 11.044 0.2966 -0.0550 0.1190 8775TIP3 H291431 10.595 4.157 11.159 1.2712 1.6810 1.1739 8776TIP3 OH291432 4.275 11.587 1.855 -0.2380 0.6650 -0.1958 8776TIP3 H191433 4.367 11.604 1.874 0.7224 -2.5043 -1.4592 8776TIP3 H291434 4.268 11.591 1.760 -0.6235 -1.9963 -0.3684 8777TIP3 OH291435 1.857 2.182 1.665 0.0436 -0.1375 0.4554 8777TIP3 H191436 1.845 2.275 1.687 -0.8707 -0.2690 0.5786 8777TIP3 H291437 1.773 2.156 1.628 0.2916 -0.9232 0.4329 8778TIP3 OH291438 9.099 8.753 11.319 0.4986 -0.2310 0.1472 8778TIP3 H191439 9.033 8.786 11.380 2.6791 0.6117 2.2051 8778TIP3 H291440 9.144 8.831 11.287 -0.5040 -0.6576 -2.5898 8779TIP3 OH291441 4.767 10.990 2.121 -0.7164 0.0593 -0.1746 8779TIP3 H191442 4.780 10.915 2.064 0.9853 -0.2604 0.5900 8779TIP3 H291443 4.687 10.969 2.170 -0.3870 -1.1431 -0.1251 8780TIP3 OH291444 1.620 5.051 13.352 -0.8004 0.2438 0.0162 8780TIP3 H191445 1.536 5.018 13.384 -1.2576 1.1343 -0.2314 8780TIP3 H291446 1.596 5.117 13.287 0.0976 -1.0696 -1.7416 8781TIP3 OH291447 5.058 6.647 12.457 -0.0207 0.2045 -0.3483 8781TIP3 H191448 5.004 6.568 12.454 -0.0493 0.2182 -0.2148 8781TIP3 H291449 5.105 6.641 12.539 -1.2626 1.1218 0.4756 8782TIP3 OH291450 5.871 0.183 1.241 -0.3391 -0.1286 0.7755 8782TIP3 H191451 5.790 0.132 1.248 -1.1768 1.0859 0.3065 8782TIP3 H291452 5.852 0.248 1.173 0.6302 0.9065 1.4651 8783TIP3 OH291453 6.820 4.574 11.741 -0.5385 0.8035 -0.1417 8783TIP3 H191454 6.747 4.588 11.680 -0.4050 -1.8637 -1.0885 8783TIP3 H291455 6.855 4.488 11.715 1.5491 1.0299 1.7046 8784TIP3 OH291456 11.490 4.411 12.070 -0.0296 0.2324 0.1929 8784TIP3 H191457 11.584 4.394 12.070 -0.1253 -0.3187 0.4208 8784TIP3 H291458 11.480 4.493 12.118 0.3261 0.2560 0.2275 8785TIP3 OH291459 7.045 5.661 10.771 0.1075 -0.7419 -0.1618 8785TIP3 H191460 7.007 5.625 10.851 0.9080 -1.9630 -0.2900 8785TIP3 H291461 6.970 5.692 10.720 -0.3840 0.4137 1.2062 8786TIP3 OH291462 3.892 0.381 10.991 -0.2454 -0.3021 -0.4971 8786TIP3 H191463 3.943 0.321 11.045 0.8102 0.8354 -0.1686 8786TIP3 H291464 3.842 0.325 10.932 -0.1015 -1.5093 0.5035 8787TIP3 OH291465 5.834 1.925 14.140 0.2665 0.6009 -0.2523 8787TIP3 H191466 5.815 1.952 14.230 -0.6800 -1.1696 0.1305 8787TIP3 H291467 5.815 1.832 14.138 0.7813 0.4824 -2.1729 8788TIP3 OH291468 4.603 2.806 2.605 -0.1220 0.0043 -0.4588 8788TIP3 H191469 4.543 2.788 2.677 -0.1121 1.1859 -0.1389 8788TIP3 H291470 4.679 2.847 2.646 0.1199 0.1900 -1.0840 8789TIP3 OH291471 5.700 1.851 2.562 -0.3333 0.1039 -0.0509 8789TIP3 H191472 5.662 1.891 2.483 -0.6567 1.2573 0.6727 8789TIP3 H291473 5.625 1.814 2.608 -0.2199 -0.0111 0.0418 8790TIP3 OH291474 4.788 3.375 11.584 -0.4794 -0.1413 -0.1117 8790TIP3 H191475 4.737 3.382 11.665 0.3058 -1.7030 0.5642 8790TIP3 H291476 4.723 3.375 11.514 -1.2106 0.5729 0.5468 8791TIP3 OH291477 1.220 1.321 0.530 -0.6319 0.1182 -0.4321 8791TIP3 H191478 1.302 1.319 0.579 -1.7337 0.1465 1.5268 8791TIP3 H291479 1.242 1.366 0.449 1.3810 -0.2943 -0.1704 8792TIP3 OH291480 11.188 11.880 13.627 0.4561 -0.3114 0.1169 8792TIP3 H191481 11.275 11.909 13.653 -0.3866 1.0685 1.5191 8792TIP3 H291482 11.162 11.818 13.695 0.4659 -1.0202 -0.5057 8793TIP3 OH291483 6.862 1.114 11.225 0.1586 -0.3853 -0.2812 8793TIP3 H191484 6.947 1.157 11.216 -0.6695 1.0454 -1.9249 8793TIP3 H291485 6.815 1.137 11.145 -1.2470 -2.4106 -0.1075 8794TIP3 OH291486 0.880 8.517 12.152 -0.3697 -0.4363 0.4697 8794TIP3 H191487 0.958 8.471 12.123 -0.8758 -0.5805 -0.7320 8794TIP3 H291488 0.910 8.606 12.173 0.1153 -0.4942 0.0210 8795TIP3 OH291489 10.257 7.984 11.267 -0.8287 -0.7817 -0.1767 8795TIP3 H191490 10.191 7.977 11.336 0.6604 -0.7793 1.3198 8795TIP3 H291491 10.293 7.896 11.257 1.1235 -0.2516 1.3683 8796TIP3 OH291492 2.245 8.868 12.675 0.3829 0.2779 -0.0206 8796TIP3 H191493 2.285 8.828 12.752 1.6258 -0.3970 -0.9866 8796TIP3 H291494 2.319 8.896 12.621 -0.4709 1.3271 -0.6876 8797TIP3 OH291495 4.847 9.561 2.238 0.4778 0.3185 -0.4551 8797TIP3 H191496 4.934 9.524 2.253 1.5272 2.3612 -1.1026 8797TIP3 H291497 4.830 9.546 2.145 0.3466 0.2987 -0.4275 8798TIP3 OH291498 0.189 4.165 12.689 -0.3635 -0.1906 0.1921 8798TIP3 H191499 0.269 4.185 12.641 -0.4155 -1.3275 -0.3963 8798TIP3 H291500 0.146 4.250 12.701 0.5193 0.3224 -0.2238 8799TIP3 OH291501 2.938 2.735 4.620 -0.2796 -0.2041 -0.4055 8799TIP3 H191502 2.998 2.786 4.566 0.1865 -1.2023 -0.8624 8799TIP3 H291503 2.947 2.771 4.708 0.4753 0.1055 -0.6055 8800TIP3 OH291504 1.374 10.687 11.916 -0.2081 0.1001 -0.4690 8800TIP3 H191505 1.313 10.704 11.845 0.5854 1.5722 -0.8259 8800TIP3 H291506 1.397 10.774 11.950 0.0802 -0.5253 1.0364 8801TIP3 OH291507 11.449 9.786 1.794 0.0806 -0.0781 0.0413 8801TIP3 H191508 11.455 9.877 1.766 0.6804 -0.4647 -1.1312 8801TIP3 H291509 11.400 9.742 1.724 0.2910 -0.7674 0.3159 8802TIP3 OH291510 5.655 6.514 11.204 -0.2143 0.7214 0.3381 8802TIP3 H191511 5.616 6.439 11.159 -0.9216 0.4268 1.4079 8802TIP3 H291512 5.741 6.525 11.163 -1.0765 0.8852 -1.5271 8803TIP3 OH291513 12.185 12.124 0.180 0.5450 0.0784 -0.4151 8803TIP3 H191514 12.145 12.047 0.139 -2.4729 0.3209 1.7436 8803TIP3 H291515 12.250 12.087 0.241 -1.8950 -1.0436 1.7052 8804TIP3 OH291516 10.776 10.599 13.599 0.2038 0.4811 0.2677 8804TIP3 H191517 10.716 10.558 13.536 1.0764 -1.8146 0.8315 8804TIP3 H291518 10.733 10.586 13.683 0.5495 0.6399 0.4677 8805TIP3 OH291519 10.127 9.900 10.866 0.2526 0.2580 0.4641 8805TIP3 H191520 10.104 9.844 10.792 1.5580 -0.5502 0.6301 8805TIP3 H291521 10.053 9.894 10.926 -0.7078 0.7079 -0.6284 8806TIP3 OH291522 2.371 3.475 12.319 -0.1066 0.2176 -0.0595 8806TIP3 H191523 2.332 3.387 12.314 -1.0903 0.6945 -1.3584 8806TIP3 H291524 2.395 3.485 12.411 -2.2722 -0.4594 0.6415 8807TIP3 OH291525 5.342 8.725 2.757 -0.0610 0.9536 -0.1588 8807TIP3 H191526 5.286 8.727 2.679 -0.7617 -3.3750 -0.0335 8807TIP3 H291527 5.297 8.782 2.820 -2.2165 0.6945 -1.3629 8808TIP3 OH291528 12.243 0.851 12.763 0.1939 0.0437 0.0862 8808TIP3 H191529 12.248 0.783 12.830 2.2047 -0.0046 -0.0489 8808TIP3 H291530 12.251 0.933 12.812 -0.4263 0.1081 0.0845 8809TIP3 OH291531 0.814 1.723 4.395 0.0381 0.1257 -0.5284 8809TIP3 H191532 0.898 1.748 4.356 -0.2099 2.5451 0.3196 8809TIP3 H291533 0.835 1.647 4.448 1.3851 -0.2155 -1.4819 8810TIP3 OH291534 5.237 4.108 11.774 0.2980 -0.1131 0.1079 8810TIP3 H191535 5.291 4.125 11.851 0.8034 -1.8347 0.1788 8810TIP3 H291536 5.299 4.079 11.707 -0.4320 -1.6224 0.0297 8811TIP3 OH291537 8.905 10.609 4.295 0.0916 -0.3012 -0.4677 8811TIP3 H191538 8.947 10.654 4.221 0.5427 0.5635 0.3033 8811TIP3 H291539 8.838 10.553 4.254 1.4813 -1.1544 -1.6698 8812TIP3 OH291540 3.160 10.565 3.408 0.2896 0.3260 0.7066 8812TIP3 H191541 3.168 10.602 3.320 -1.7617 0.0892 0.3496 8812TIP3 H291542 3.097 10.623 3.452 0.4725 -0.1757 1.6426 8813TIP3 OH291543 3.297 1.197 3.346 -0.2826 -0.1799 -0.0495 8813TIP3 H191544 3.357 1.243 3.405 -1.8408 2.8042 -0.5875 8813TIP3 H291545 3.339 1.202 3.260 0.4695 -1.6259 0.2079 8814TIP3 OH291546 0.865 9.882 12.717 -0.5371 0.1975 0.7421 8814TIP3 H191547 0.844 9.800 12.674 -0.9497 0.8812 -0.3829 8814TIP3 H291548 0.944 9.914 12.672 -0.5588 0.5730 0.9626 8815TIP3 OH291549 4.671 2.705 13.840 -0.0358 0.5847 0.4484 8815TIP3 H191550 4.717 2.658 13.771 -1.3167 -0.4625 0.2753 8815TIP3 H291551 4.595 2.650 13.860 -0.7639 1.8560 1.2922 8816TIP3 OH291552 9.430 9.034 10.792 -0.2111 0.4751 0.2153 8816TIP3 H191553 9.350 8.986 10.773 0.1558 0.5317 -1.6827 8816TIP3 H291554 9.425 9.113 10.738 0.3120 1.3806 1.4372 8817TIP3 OH291555 2.289 1.191 1.509 -0.4668 0.2904 -0.1412 8817TIP3 H191556 2.235 1.156 1.438 -3.0603 1.4610 1.1044 8817TIP3 H291557 2.264 1.284 1.513 1.8248 0.9378 0.4213 8818TIP3 OH291558 8.159 2.968 12.204 0.2402 -0.2120 0.5312 8818TIP3 H191559 8.247 2.988 12.172 -0.5856 2.0163 -0.5642 8818TIP3 H291560 8.101 3.009 12.141 -1.6123 -1.5108 1.3072 8819TIP3 OH291561 4.692 8.311 3.784 0.2304 0.3080 0.2212 8819TIP3 H191562 4.746 8.391 3.787 -0.2549 0.7074 -0.8889 8819TIP3 H291563 4.614 8.334 3.834 0.9279 -0.1678 1.5752 8820TIP3 OH291564 2.347 7.594 8.775 -0.2112 0.0946 -0.3061 8820TIP3 H191565 2.424 7.545 8.747 0.4136 -0.6244 2.3765 8820TIP3 H291566 2.326 7.559 8.862 -0.8418 3.3486 0.9986 8821TIP3 OH291567 4.581 4.632 14.125 -0.2231 -0.7953 0.6246 8821TIP3 H191568 4.661 4.581 14.113 -1.1184 -3.4272 4.0781 8821TIP3 H291569 4.609 4.723 14.112 2.7927 -1.7246 -0.3974 8822TIP3 OH291570 7.922 0.866 0.399 -0.1134 0.2906 0.0030 8822TIP3 H191571 7.922 0.779 0.440 0.2849 0.7962 1.1092 8822TIP3 H291572 7.884 0.851 0.313 1.4506 -1.2923 -0.4834 8823TIP3 OH291573 10.292 4.912 4.123 0.4845 -0.0702 0.5935 8823TIP3 H191574 10.362 4.942 4.181 0.0353 -0.0406 1.1357 8823TIP3 H291575 10.315 4.946 4.037 -0.0093 1.8736 1.1821 8824TIP3 OH291576 7.911 1.716 13.619 0.3721 -0.0137 0.7077 8824TIP3 H191577 8.000 1.724 13.654 0.2668 0.2036 0.9308 8824TIP3 H291578 7.913 1.634 13.568 1.0870 0.7049 -0.4716 8825TIP3 OH291579 0.191 7.070 3.985 -0.1363 0.1747 -0.1102 8825TIP3 H191580 0.194 7.120 4.066 -2.0656 0.2464 -0.0354 8825TIP3 H291581 0.282 7.041 3.971 0.4427 1.1233 1.4378 8826TIP3 OH291582 0.929 10.053 3.553 0.1751 0.4390 0.0761 8826TIP3 H191583 0.997 10.119 3.537 0.6317 0.0671 0.4253 8826TIP3 H291584 0.849 10.103 3.563 0.1870 0.8049 -1.4651 8827TIP3 OH291585 11.549 5.986 10.890 -0.2144 -0.0859 -0.4494 8827TIP3 H191586 11.486 6.050 10.856 0.7969 1.1166 -0.0920 8827TIP3 H291587 11.533 5.984 10.984 -0.0185 -0.1171 -0.4176 8828TIP3 OH291588 0.232 10.875 3.352 -0.1510 0.3438 0.1834 8828TIP3 H191589 0.273 10.899 3.269 0.0335 1.0500 0.4710 8828TIP3 H291590 0.302 10.887 3.417 -0.7092 1.2472 0.6350 8829TIP3 OH291591 3.612 6.056 13.353 0.2573 0.0995 0.3421 8829TIP3 H191592 3.674 6.105 13.299 -1.4842 -0.3101 -2.2065 8829TIP3 H291593 3.660 5.977 13.379 1.6337 1.0385 0.7235 8830TIP3 OH291594 10.675 0.589 4.235 0.2233 -0.3193 0.4477 8830TIP3 H191595 10.733 0.642 4.179 -1.5829 0.8562 -0.3899 8830TIP3 H291596 10.622 0.653 4.281 -0.9093 -1.3761 0.6411 8831TIP3 OH291597 10.218 7.821 13.143 -0.0863 0.3453 -0.0625 8831TIP3 H191598 10.245 7.811 13.051 -1.1936 0.9543 -0.4670 8831TIP3 H291599 10.136 7.772 13.150 -0.6220 1.2703 0.3010 8832TIP3 OH291600 1.495 3.143 2.082 0.4515 -0.3044 0.4199 8832TIP3 H191601 1.549 3.119 2.157 -0.5209 -0.4631 1.0940 8832TIP3 H291602 1.479 3.060 2.037 0.9548 -0.2240 0.0942 8833TIP3 OH291603 11.887 11.128 10.059 0.0262 -0.5905 -0.0756 8833TIP3 H191604 11.884 11.222 10.043 3.8636 -0.2425 0.4084 8833TIP3 H291605 11.889 11.120 10.155 -0.8804 -1.2368 -0.0970 8834TIP3 OH291606 4.364 0.588 3.313 -0.5329 0.6939 -0.6515 8834TIP3 H191607 4.372 0.493 3.315 -1.5794 0.5570 2.1672 8834TIP3 H291608 4.317 0.607 3.232 1.4410 -0.9488 -2.2913 8835TIP3 OH291609 8.522 10.066 1.090 -0.6522 0.6525 -0.4474 8835TIP3 H191610 8.507 9.992 1.149 0.5391 1.5406 1.0166 8835TIP3 H291611 8.612 10.055 1.061 -0.2636 1.8768 0.2786 8836TIP3 OH291612 9.041 11.193 10.423 -0.3123 0.5403 0.2383 8836TIP3 H191613 8.962 11.246 10.417 -0.6091 0.2026 1.0003 8836TIP3 H291614 9.012 11.110 10.461 0.7916 1.3334 3.0805 8837TIP3 OH291615 0.520 4.741 1.735 -0.7500 -0.5150 -0.3861 8837TIP3 H191616 0.549 4.658 1.774 -0.6485 -1.4257 -2.2771 8837TIP3 H291617 0.591 4.802 1.753 0.3952 -1.5638 -1.1822 8838TIP3 OH291618 12.200 5.975 4.244 -0.1098 0.0674 0.0795 8838TIP3 H191619 12.171 5.891 4.281 -1.1059 0.6387 0.6280 8838TIP3 H291620 12.193 6.036 4.316 1.4310 0.4668 -0.0884 8839TIP3 OH291621 9.732 6.298 4.044 -0.4653 0.2535 0.1463 8839TIP3 H191622 9.684 6.381 4.046 -2.7063 -0.8520 -2.1299 8839TIP3 H291623 9.664 6.232 4.033 1.3224 -1.8474 1.0286 8840TIP3 OH291624 3.332 0.339 11.572 0.3812 -0.0016 0.0364 8840TIP3 H191625 3.383 0.416 11.547 -0.9903 0.8034 -0.3816 8840TIP3 H291626 3.259 0.374 11.623 -1.9208 -0.6180 -2.5840 8841TIP3 OH291627 4.439 6.066 12.748 0.4406 0.3514 -0.2066 8841TIP3 H191628 4.499 6.076 12.822 0.5165 -0.8386 -0.0810 8841TIP3 H291629 4.467 5.985 12.706 -1.2066 -0.3621 -0.0114 8842TIP3 OH291630 4.590 11.685 12.149 -0.2918 0.5041 0.2264 8842TIP3 H191631 4.522 11.652 12.090 1.2308 0.7039 -1.7286 8842TIP3 H291632 4.607 11.611 12.208 -1.5015 0.1195 0.1329 8843TIP3 OH291633 8.204 3.761 12.006 0.0043 -0.4489 -0.2420 8843TIP3 H191634 8.238 3.747 12.094 -1.2269 0.3664 0.3857 8843TIP3 H291635 8.178 3.673 11.977 -1.2401 -0.5064 0.9322 8844TIP3 OH291636 0.742 11.421 12.823 -0.3914 0.3834 0.2666 8844TIP3 H191637 0.674 11.354 12.824 0.4733 -0.5655 -1.0593 8844TIP3 H291638 0.823 11.373 12.842 0.0359 1.3432 0.9537 8845TIP3 OH291639 1.964 7.735 12.798 -0.4287 -0.2008 -0.2529 8845TIP3 H191640 2.015 7.665 12.757 0.5507 -0.5354 1.4176 8845TIP3 H291641 1.892 7.690 12.843 -1.4296 0.1483 -1.4627 8846TIP3 OH291642 1.378 4.973 13.509 0.0001 0.9336 -0.2906 8846TIP3 H191643 1.417 4.918 13.577 -0.4393 0.6398 -0.2733 8846TIP3 H291644 1.384 4.920 13.430 -1.5496 0.3386 -0.0346 8847TIP3 OH291645 12.218 9.886 11.942 -0.4061 -0.1872 -0.2908 8847TIP3 H191646 0.014 9.893 11.866 -0.9674 -0.9727 -0.8007 8847TIP3 H291647 12.164 9.809 11.924 -2.4094 1.1566 -0.3635 8848TIP3 OH291648 8.654 11.695 4.710 0.1322 0.4285 0.1807 8848TIP3 H191649 8.625 11.642 4.784 -2.1511 -0.0569 -0.9620 8848TIP3 H291650 8.704 11.634 4.656 1.2443 0.6165 0.9659 8849TIP3 OH291651 7.291 0.083 3.636 0.1937 -0.3988 0.1682 8849TIP3 H191652 7.231 0.146 3.676 0.6519 1.6538 -2.0971 8849TIP3 H291653 7.372 0.090 3.687 -0.1256 0.0216 0.6192 8850TIP3 OH291654 0.561 0.152 1.060 0.2158 0.2010 -0.7513 8850TIP3 H191655 0.622 0.175 1.130 -2.2309 0.3043 1.5083 8850TIP3 H291656 0.603 0.078 1.016 2.8241 1.4814 -0.6266 8851TIP3 OH291657 11.890 11.590 5.362 0.4195 0.1665 0.3515 8851TIP3 H191658 11.870 11.683 5.351 0.2866 -0.0431 -1.6647 8851TIP3 H291659 11.968 11.587 5.417 -0.3266 1.3974 1.5148 8852TIP3 OH291660 8.865 7.212 10.038 -0.4005 -0.2750 0.1341 8852TIP3 H191661 8.952 7.172 10.042 -1.1244 -1.9636 -0.4509 8852TIP3 H291662 8.854 7.234 9.945 -0.6910 -0.2656 0.1718 8853TIP3 OH291663 10.643 2.578 12.437 -0.0240 0.5006 0.0808 8853TIP3 H191664 10.625 2.670 12.453 -1.2431 0.0771 1.3670 8853TIP3 H291665 10.561 2.543 12.402 -0.3965 -0.5668 1.8783 8854TIP3 OH291666 6.651 9.946 10.730 -0.1595 -0.0784 0.0526 8854TIP3 H191667 6.730 9.911 10.688 -0.0913 -0.8461 0.7860 8854TIP3 H291668 6.595 9.973 10.657 0.2692 -0.6803 -0.5165 8855TIP3 OH291669 3.291 0.085 13.390 -0.1369 -0.3272 -0.1600 8855TIP3 H191670 3.354 0.038 13.445 -0.2153 -1.5790 -1.0869 8855TIP3 H291671 3.295 0.175 13.420 0.4638 -0.8043 1.2951 8856TIP3 OH291672 10.113 8.859 1.577 1.1163 0.1540 -0.2358 8856TIP3 H191673 10.080 8.849 1.487 0.5401 2.4103 -0.3142 8856TIP3 H291674 10.208 8.849 1.568 0.9633 -0.9013 -0.8740 8857TIP3 OH291675 11.363 12.163 3.014 0.1087 -0.2466 0.3633 8857TIP3 H191676 11.317 12.141 3.095 1.8877 -1.2917 1.1479 8857TIP3 H291677 11.405 12.247 3.033 -0.0953 -0.1162 0.2410 8858TIP3 OH291678 5.842 8.324 3.526 -0.4247 -0.0717 -0.3909 8858TIP3 H191679 5.887 8.254 3.574 -1.5302 0.1699 1.0711 8858TIP3 H291680 5.750 8.297 3.526 -0.8011 1.1745 -0.1572 8859TIP3 OH291681 9.100 10.239 9.956 0.0194 -0.9087 0.5819 8859TIP3 H191682 9.107 10.334 9.950 0.5373 -0.9771 -0.0186 8859TIP3 H291683 9.026 10.224 10.016 -0.5494 -0.1355 0.0929 8860TIP3 OH291684 1.730 4.719 12.035 -0.5021 -0.0630 -0.5267 8860TIP3 H191685 1.805 4.774 12.013 -0.5104 0.9130 1.6343 8860TIP3 H291686 1.662 4.745 11.973 0.4230 0.1969 -1.4613 8861TIP3 OH291687 2.778 9.876 2.614 0.1846 -0.0406 0.3652 8861TIP3 H191688 2.797 9.966 2.641 2.7065 0.0164 -1.2868 8861TIP3 H291689 2.723 9.885 2.536 0.9993 0.1268 -0.2034 8862TIP3 OH291690 5.940 8.378 10.023 -0.3839 0.3330 -0.1273 8862TIP3 H191691 6.019 8.419 9.988 0.6406 -0.8399 0.6949 8862TIP3 H291692 5.973 8.302 10.071 -1.7506 1.3008 2.5509 8863TIP3 OH291693 11.980 3.206 9.481 0.1935 -0.1323 0.1783 8863TIP3 H191694 11.905 3.223 9.538 -0.1219 0.5698 -0.4189 8863TIP3 H291695 11.972 3.114 9.457 -0.9626 0.1324 -0.5393 8864TIP3 OH291696 10.897 2.177 3.719 -0.5677 0.9095 -0.6323 8864TIP3 H191697 10.837 2.243 3.755 -0.8203 0.6258 -0.5267 8864TIP3 H291698 10.890 2.103 3.780 2.8013 2.2371 1.6558 8865TIP3 OH291699 10.704 0.350 12.583 -0.3507 0.6267 -0.0859 8865TIP3 H191700 10.648 0.342 12.505 -0.1799 0.7550 -0.2233 8865TIP3 H291701 10.779 0.401 12.553 -0.1458 0.4324 0.0903 8866TIP3 OH291702 0.051 2.192 1.453 0.1487 0.2001 0.3451 8866TIP3 H191703 12.249 2.127 1.485 -1.7958 2.1384 0.6555 8866TIP3 H291704 0.019 2.275 1.487 2.0415 1.4632 -0.7893 8867TIP3 OH291705 6.339 5.443 3.539 -0.0368 0.3980 0.1953 8867TIP3 H191706 6.348 5.461 3.445 0.0567 0.2761 0.1816 8867TIP3 H291707 6.251 5.476 3.560 -0.2371 0.0173 -0.0310 8868TIP3 OH291708 10.714 6.425 1.866 0.1536 -0.4621 0.7211 8868TIP3 H191709 10.695 6.449 1.956 1.8832 0.2158 0.9404 8868TIP3 H291710 10.771 6.494 1.833 2.1549 -2.2510 0.1462 8869TIP3 OH291711 8.130 3.262 12.252 0.1117 0.3240 -0.4125 8869TIP3 H191712 8.215 3.241 12.290 -0.3613 -0.0746 0.4547 8869TIP3 H291713 8.125 3.358 12.256 0.6643 0.3713 -0.8024 8870TIP3 OH291714 8.687 0.572 0.843 -0.1188 -0.1785 0.0412 8870TIP3 H191715 8.595 0.549 0.831 -0.2449 -0.4011 1.2792 8870TIP3 H291716 8.687 0.668 0.851 -0.2250 -0.1619 -0.1651 8871TIP3 OH291717 8.606 9.549 9.989 -0.1666 -0.0393 0.5339 8871TIP3 H191718 8.660 9.606 10.044 2.4678 -2.2041 0.3814 8871TIP3 H291719 8.627 9.575 9.899 -1.4813 0.8534 0.4462 8872TIP3 OH291720 9.767 2.988 4.488 0.5797 0.2209 -0.0347 8872TIP3 H191721 9.771 2.981 4.393 1.2845 1.3051 -0.1034 8872TIP3 H291722 9.833 2.925 4.519 2.5149 1.9478 -0.4085 8873TIP3 OH291723 4.701 10.582 13.264 0.2290 -0.5333 0.6351 8873TIP3 H191724 4.733 10.545 13.181 1.3869 4.1576 -1.3499 8873TIP3 H291725 4.616 10.620 13.242 -0.3771 -0.8963 2.2038 8874TIP3 OH291726 3.135 0.581 4.654 0.0649 0.5494 -0.3680 8874TIP3 H191727 3.094 0.653 4.606 1.8153 1.3393 -0.7405 8874TIP3 H291728 3.226 0.608 4.665 0.4203 -0.9739 0.7654 8875TIP3 OH291729 8.345 2.239 12.892 0.3282 0.2296 0.6353 8875TIP3 H191730 8.257 2.202 12.901 -0.8428 2.1875 -1.4835 8875TIP3 H291731 8.333 2.333 12.906 1.6908 0.7829 -1.4741 8876TIP3 OH291732 11.304 6.843 1.683 -0.1741 0.0555 -0.0047 8876TIP3 H191733 11.296 6.749 1.670 0.7544 0.0842 -0.8984 8876TIP3 H291734 11.295 6.855 1.778 0.6347 -1.0236 0.2249 8877TIP3 OH291735 7.204 10.617 14.196 0.0268 0.6053 0.2704 8877TIP3 H191736 7.207 10.572 0.048 -2.1891 2.0984 1.2374 8877TIP3 H291737 7.286 10.666 14.192 -0.2257 1.2597 2.0490 8878TIP3 OH291738 8.127 2.119 2.631 0.0405 0.2788 0.6229 8878TIP3 H191739 8.057 2.061 2.602 -0.1633 1.2934 -1.0672 8878TIP3 H291740 8.201 2.062 2.648 -0.6517 -0.6265 0.6654 8879TIP3 OH291741 7.527 12.096 12.202 0.2420 -0.2557 -0.6266 8879TIP3 H191742 7.512 12.176 12.252 1.6789 -0.1848 -0.2412 8879TIP3 H291743 7.467 12.032 12.240 0.3638 0.1576 0.2982 8880TIP3 OH291744 3.689 4.632 12.809 -0.4600 0.5581 0.1686 8880TIP3 H191745 3.696 4.648 12.714 1.0545 -1.7529 -0.2039 8880TIP3 H291746 3.745 4.698 12.849 0.5372 0.2994 -0.7465 8881TIP3 OH291747 9.649 2.042 1.864 -0.5104 -0.5430 -0.3474 8881TIP3 H191748 9.739 2.028 1.891 -0.2106 0.4880 -0.7412 8881TIP3 H291749 9.607 1.957 1.874 -0.1234 -0.5045 2.1739 8882TIP3 OH291750 0.729 7.923 13.686 0.8586 0.1974 0.1166 8882TIP3 H191751 0.757 7.913 13.595 0.0254 1.4349 -0.2997 8882TIP3 H291752 0.737 8.016 13.704 -0.9061 0.2811 0.6486 8883TIP3 OH291753 6.201 10.165 2.657 -0.5913 0.0214 -0.1635 8883TIP3 H191754 6.224 10.114 2.735 0.0113 -0.8827 -0.9084 8883TIP3 H291755 6.106 10.163 2.655 -0.5918 -1.7051 -0.5417 8884TIP3 OH291756 2.468 11.273 2.461 0.2345 -0.1421 -0.4269 8884TIP3 H191757 2.484 11.367 2.449 -0.9029 0.0272 -0.8455 8884TIP3 H291758 2.483 11.257 2.554 -0.6510 0.7025 -0.1203 8885TIP3 OH291759 10.875 0.128 9.272 -0.4532 0.1088 -0.1456 8885TIP3 H191760 10.925 0.197 9.316 0.0412 -0.8436 0.8286 8885TIP3 H291761 10.926 0.109 9.193 -0.6475 0.9133 -0.4799 8886TIP3 OH291762 6.867 8.459 9.126 -0.4756 0.3835 0.0012 8886TIP3 H191763 6.923 8.528 9.088 0.0159 -0.5833 -1.0872 8886TIP3 H291764 6.928 8.392 9.155 -0.9566 0.3804 1.0409 8887TIP3 OH291765 4.646 10.451 10.128 0.1465 0.0817 -0.9972 8887TIP3 H191766 4.637 10.449 10.224 0.5867 0.1033 -0.9566 8887TIP3 H291767 4.727 10.405 10.111 0.3856 0.6137 -1.3216 8888TIP3 OH291768 3.793 10.649 10.959 0.3196 0.0953 -0.1141 8888TIP3 H191769 3.698 10.660 10.968 0.0621 -1.9939 0.4260 8888TIP3 H291770 3.830 10.694 11.034 0.0307 3.1759 -1.6699 8889TIP3 OH291771 9.518 7.284 12.696 -0.0956 -0.2273 -0.7266 8889TIP3 H191772 9.465 7.355 12.734 0.4044 0.0746 -0.5768 8889TIP3 H291773 9.518 7.302 12.602 1.6678 1.1486 -0.5190 8890TIP3 OH291774 1.435 8.950 9.586 -0.5341 -0.6185 0.1807 8890TIP3 H191775 1.423 8.950 9.491 1.8714 0.3884 -0.1806 8890TIP3 H291776 1.492 9.024 9.604 1.4975 -2.4705 2.0539 8891TIP3 OH291777 2.976 6.372 13.847 -0.4804 -0.0755 -0.2399 8891TIP3 H191778 2.994 6.297 13.790 -1.5073 -0.3384 -0.2290 8891TIP3 H291779 2.968 6.446 13.788 0.4253 0.0292 -0.2598 8892TIP3 OH291780 10.710 10.510 0.687 -0.3370 0.0351 -0.8008 8892TIP3 H191781 10.621 10.496 0.654 -0.4352 -1.3459 -0.0401 8892TIP3 H291782 10.741 10.422 0.710 0.2708 0.7341 1.2980 8893TIP3 OH291783 9.991 10.605 9.750 0.7381 -0.2977 0.0007 8893TIP3 H191784 9.982 10.526 9.803 1.0946 0.6750 1.5551 8893TIP3 H291785 10.037 10.575 9.671 0.6853 -1.6682 0.4598 8894TIP3 OH291786 9.952 4.578 2.419 0.5104 0.1296 -0.2650 8894TIP3 H191787 9.980 4.666 2.444 3.0017 -0.5389 -0.4545 8894TIP3 H291788 9.859 4.588 2.397 1.0781 3.0236 -1.8464 8895TIP3 OH291789 6.003 1.284 3.735 0.0506 0.1143 -0.2914 8895TIP3 H191790 5.986 1.236 3.816 -0.0157 0.0100 -0.3683 8895TIP3 H291791 6.051 1.362 3.764 -2.0798 1.3396 0.1698 8896TIP3 OH291792 6.710 9.433 8.587 -0.4664 -0.0365 0.3394 8896TIP3 H191793 6.640 9.369 8.595 -0.1730 -0.4591 -0.3771 8896TIP3 H291794 6.791 9.382 8.596 -0.1762 -0.0660 -1.8499 8897TIP3 OH291795 7.024 9.353 13.487 -0.1416 -0.5639 -0.0703 8897TIP3 H191796 7.042 9.384 13.576 0.3032 0.1922 -0.4178 8897TIP3 H291797 7.092 9.289 13.470 0.1540 -0.2500 -0.0926 8898TIP3 OH291798 5.478 5.995 1.144 0.1059 0.2857 -0.6746 8898TIP3 H191799 5.518 6.080 1.163 0.9950 -0.0509 -1.0018 8898TIP3 H291800 5.517 5.935 1.206 0.4966 -0.1502 -1.3313 8899TIP3 OH291801 6.518 11.807 0.101 -0.0761 0.2819 0.6277 8899TIP3 H191802 6.439 11.771 0.060 -0.1150 -0.2350 1.1560 8899TIP3 H291803 6.521 11.768 0.188 1.3783 -0.5896 0.2161 8900TIP3 OH291804 7.385 2.429 1.953 -0.1778 -0.2521 -0.1884 8900TIP3 H191805 7.428 2.499 2.003 -0.7143 -0.4255 0.5348 8900TIP3 H291806 7.434 2.350 1.976 1.0226 -0.0069 -1.7232 8901TIP3 OH291807 3.800 5.178 14.117 -0.6820 0.2788 -0.1315 8901TIP3 H191808 3.884 5.161 14.159 0.3435 -0.3165 -2.2782 8901TIP3 H291809 3.740 5.196 14.190 1.0890 -0.1075 1.5091 8902TIP3 OH291810 7.067 9.594 8.955 0.1580 0.1922 -0.2766 8902TIP3 H191811 7.153 9.593 8.911 0.2348 -0.1207 -0.1270 8902TIP3 H291812 7.004 9.588 8.883 0.3070 -1.4251 -0.3154 8903TIP3 OH291813 0.008 6.343 1.966 0.4895 0.4496 0.0937 8903TIP3 H191814 0.097 6.364 1.936 -0.1579 3.2327 -0.1428 8903TIP3 H291815 12.220 6.330 1.886 0.9714 -3.0609 0.2166 8904TIP3 OH291816 0.281 2.322 9.693 -0.2358 -0.3659 0.0988 8904TIP3 H191817 0.346 2.364 9.749 1.6131 0.4841 -2.4845 8904TIP3 H291818 0.206 2.382 9.694 -0.1791 -0.2910 1.4470 8905TIP3 OH291819 4.601 4.216 9.894 0.2251 0.1097 0.1897 8905TIP3 H191820 4.687 4.176 9.899 0.6638 0.8043 -1.1830 8905TIP3 H291821 4.543 4.146 9.863 0.2363 -0.4023 1.2806 8906TIP3 OH291822 4.575 7.753 12.295 0.0007 0.6003 -0.3911 8906TIP3 H191823 4.501 7.799 12.255 -0.7799 -0.7175 -0.5130 8906TIP3 H291824 4.601 7.688 12.230 2.3315 2.0532 -1.0333 8907TIP3 OH291825 5.633 4.607 1.799 0.3323 0.1575 0.2933 8907TIP3 H191826 5.621 4.688 1.850 -1.6236 -0.4431 0.8933 8907TIP3 H291827 5.637 4.538 1.866 -0.6116 -0.4716 -0.2685 8908TIP3 OH291828 6.291 10.897 0.793 -0.0907 0.2023 0.4293 8908TIP3 H191829 6.284 10.812 0.836 1.2372 -1.1751 -1.8389 8908TIP3 H291830 6.371 10.935 0.828 -0.0446 -0.0251 0.5736 8909TIP3 OH291831 8.130 0.603 10.241 -0.5308 0.1461 -0.2853 8909TIP3 H191832 8.153 0.633 10.153 0.9853 -0.4229 -0.1095 8909TIP3 H291833 8.183 0.525 10.254 -0.8442 0.1476 1.0925 8910TIP3 OH291834 4.494 8.105 1.705 0.4738 -0.0366 -0.3834 8910TIP3 H191835 4.417 8.062 1.668 -0.7279 0.0660 1.8565 8910TIP3 H291836 4.471 8.197 1.708 -1.7279 -0.3737 5.0263 8911TIP3 OH291837 2.577 1.069 10.940 -0.0706 0.4016 -0.1798 8911TIP3 H191838 2.519 1.123 10.887 0.8801 0.5389 -1.1361 8911TIP3 H291839 2.597 0.994 10.884 -0.6875 -0.5165 0.8029 8912TIP3 OH291840 12.079 6.996 8.564 0.2316 -0.0158 0.6180 8912TIP3 H191841 12.000 7.041 8.534 -1.3627 -2.2606 1.1695 8912TIP3 H291842 12.133 7.065 8.603 -1.3642 1.6228 0.0792 8913TIP3 OH291843 6.949 1.025 1.281 -0.1861 -0.5948 -0.2210 8913TIP3 H191844 6.981 1.111 1.308 -0.4390 -0.7118 0.4702 8913TIP3 H291845 7.012 0.963 1.317 1.8277 -0.6017 -3.3889 8914TIP3 OH291846 9.470 10.205 5.266 0.6114 0.3643 0.9152 8914TIP3 H191847 9.437 10.131 5.316 0.0322 0.5522 0.8150 8914TIP3 H291848 9.532 10.166 5.204 -1.4910 -0.4162 -0.8344 8915TIP3 OH291849 0.947 12.238 0.851 0.2378 0.1145 0.4488 8915TIP3 H191850 0.973 0.030 0.926 0.2435 1.1151 -0.2442 8915TIP3 H291851 0.996 12.156 0.861 0.8907 0.5734 1.0719 8916TIP3 OH291852 4.180 3.800 13.036 0.2879 -0.2443 0.7997 8916TIP3 H191853 4.219 3.829 12.954 1.1981 -1.7101 0.6736 8916TIP3 H291854 4.108 3.742 13.010 -0.3311 0.4095 1.0396 8917TIP3 OH291855 4.789 10.463 2.998 -0.0289 -0.4151 -0.5673 8917TIP3 H191856 4.818 10.554 3.004 1.2855 -0.8478 -0.1319 8917TIP3 H291857 4.699 10.469 2.966 -0.7590 1.1523 1.5744 8918TIP3 OH291858 0.752 1.161 2.664 0.3136 0.1998 0.2081 8918TIP3 H191859 0.837 1.155 2.619 -0.4448 -2.1342 -1.0832 8918TIP3 H291860 0.764 1.230 2.729 2.6986 1.0265 -0.9984 8919TIP3 OH291861 7.245 11.988 10.462 0.0358 -0.2656 0.0342 8919TIP3 H191862 7.156 11.962 10.486 0.7996 -1.8798 1.3453 8919TIP3 H291863 7.263 12.064 10.517 -1.0388 1.0870 -1.3880 8920TIP3 OH291864 2.147 9.070 1.063 -0.1161 -0.1019 0.1463 8920TIP3 H191865 2.151 9.155 1.107 0.6589 -0.3653 0.6008 8920TIP3 H291866 2.202 9.012 1.116 -0.2390 -0.7698 -0.4276 8921TIP3 OH291867 1.360 2.371 2.818 -0.9755 -0.6435 -0.0586 8921TIP3 H191868 1.413 2.336 2.748 1.1714 1.4804 0.3905 8921TIP3 H291869 1.340 2.295 2.874 0.7528 -1.6708 -0.7821 8922TIP3 OH291870 11.815 6.220 11.432 -1.0602 -0.7537 -1.0800 8922TIP3 H191871 11.842 6.251 11.519 -0.7379 -0.7816 -1.1691 8922TIP3 H291872 11.807 6.125 11.443 -3.2387 -0.5591 -0.4784 8923TIP3 OH291873 10.153 6.794 3.237 0.1027 0.0398 0.3429 8923TIP3 H191874 10.178 6.715 3.285 2.4030 -1.2229 -2.5911 8923TIP3 H291875 10.070 6.770 3.195 -0.3729 0.0642 1.2385 8924TIP3 OH291876 4.497 1.949 14.063 0.3730 0.4097 0.1101 8924TIP3 H191877 4.506 1.923 14.155 -1.4349 0.1030 0.2267 8924TIP3 H291878 4.540 2.034 14.059 3.4319 -0.9482 0.4634 8925TIP3 OH291879 1.693 6.483 0.153 0.6141 0.5821 -0.1393 8925TIP3 H191880 1.684 6.523 0.239 -0.7820 1.0152 -0.4624 8925TIP3 H291881 1.603 6.462 0.127 1.1253 -0.7795 -0.9108 8926TIP3 OH291882 9.858 7.008 12.636 -0.1167 0.1696 0.0311 8926TIP3 H191883 9.934 7.048 12.680 -0.2025 0.4647 -0.0824 8926TIP3 H291884 9.865 6.915 12.656 1.3733 -0.1215 -1.6076 8927TIP3 OH291885 7.757 2.954 13.469 -1.1502 0.2563 -0.6271 8927TIP3 H191886 7.704 2.992 13.539 2.4969 -0.4356 2.8829 8927TIP3 H291887 7.712 2.873 13.446 -2.8534 0.8701 0.3529 8928TIP3 OH291888 2.988 11.175 1.351 -0.4652 -0.1809 0.6490 8928TIP3 H191889 2.947 11.245 1.400 0.2387 0.7165 -0.0053 8928TIP3 H291890 3.019 11.216 1.270 0.4302 -1.1194 0.4794 8929TIP3 OH291891 0.797 8.775 2.996 -0.0624 0.0474 0.1963 8929TIP3 H191892 0.721 8.817 3.036 0.8954 0.8075 1.2825 8929TIP3 H291893 0.819 8.830 2.921 0.5669 0.9253 1.0132 8930TIP3 OH291894 2.964 10.390 13.474 -0.2335 0.3918 0.8462 8930TIP3 H191895 2.881 10.410 13.517 0.4257 -0.9917 2.9049 8930TIP3 H291896 3.022 10.364 13.545 2.2149 1.9623 -0.4618 8931TIP3 OH291897 11.507 6.850 9.894 -0.5604 0.5731 -0.4615 8931TIP3 H191898 11.552 6.794 9.958 -1.6811 1.5910 1.2972 8931TIP3 H291899 11.578 6.885 9.840 0.6284 0.8758 1.1966 8932TIP3 OH291900 9.027 11.716 2.167 -0.3769 0.0135 -0.0016 8932TIP3 H191901 9.091 11.733 2.098 -0.3982 0.5183 0.0994 8932TIP3 H291902 9.041 11.624 2.190 0.7504 0.2756 0.4608 8933TIP3 OH291903 7.030 1.104 0.802 -0.3472 -0.0283 -0.3304 8933TIP3 H191904 6.999 1.169 0.865 1.7183 -0.1125 0.8946 8933TIP3 H291905 7.063 1.033 0.857 -0.4106 -1.0621 -1.5955 8934TIP3 OH291906 6.071 7.538 4.157 -0.1662 -0.0431 0.1863 8934TIP3 H191907 6.105 7.455 4.189 2.1319 0.0761 -1.7230 8934TIP3 H291908 6.073 7.596 4.233 3.9899 -0.0820 0.3206 8935TIP3 OH291909 3.960 1.450 2.804 -0.1344 -0.1819 -0.1260 8935TIP3 H191910 3.914 1.394 2.866 -1.7088 0.9294 -0.2337 8935TIP3 H291911 4.052 1.422 2.810 -0.8416 -2.7994 -0.2625 8936TIP3 OH291912 4.972 3.731 1.427 0.5406 0.1112 0.5645 8936TIP3 H191913 4.980 3.703 1.519 -0.3756 0.7903 0.8601 8936TIP3 H291914 4.885 3.769 1.421 -0.3111 -1.9109 -1.1519 8937TIP3 OH291915 6.669 0.853 12.808 -0.1804 0.0342 0.0879 8937TIP3 H191916 6.669 0.897 12.723 -1.6719 -1.4571 -0.7534 8937TIP3 H291917 6.586 0.879 12.849 0.9455 1.4988 1.5633 8938TIP3 OH291918 2.002 7.061 12.638 1.2298 0.7060 -0.4417 8938TIP3 H191919 1.938 7.012 12.690 1.4336 1.6540 0.7505 8938TIP3 H291920 1.968 7.151 12.636 2.0337 1.0184 -0.6139 8939TIP3 OH291921 1.367 11.602 13.997 0.2657 -0.1743 -0.1860 8939TIP3 H191922 1.389 11.521 14.043 -1.3245 -1.2353 -1.2047 8939TIP3 H291923 1.341 11.662 14.067 -0.8180 -1.3194 0.4321 8940TIP3 OH291924 6.143 2.932 12.658 -0.7750 -0.3939 0.2651 8940TIP3 H191925 6.142 2.990 12.582 -0.7870 1.3159 1.4952 8940TIP3 H291926 6.074 2.967 12.715 1.3916 0.4836 2.5245 8941TIP3 OH291927 11.167 0.695 11.461 -0.6454 0.1431 0.2686 8941TIP3 H191928 11.154 0.784 11.427 0.6200 -0.0147 -0.6831 8941TIP3 H291929 11.235 0.704 11.528 -2.5096 0.3079 2.2691 8942TIP3 OH291930 4.319 0.825 9.917 0.3090 -0.3335 0.6082 8942TIP3 H191931 4.394 0.766 9.914 1.5335 1.1921 -0.8849 8942TIP3 H291932 4.357 0.912 9.930 -1.3354 0.3100 1.4525 8943TIP3 OH291933 7.807 7.076 9.349 0.1333 -0.3786 0.1281 8943TIP3 H191934 7.728 7.102 9.301 -0.3239 -2.0715 -0.0833 8943TIP3 H291935 7.833 6.993 9.310 2.2602 0.3197 -0.0531 8944TIP3 OH291936 11.978 11.816 0.476 0.0829 -0.4493 -0.5733 8944TIP3 H191937 11.985 11.799 0.570 0.2878 -0.9551 -0.6777 8944TIP3 H291938 12.008 11.907 0.466 1.2234 -0.7698 -0.2944 8945TIP3 OH291939 0.917 7.517 5.351 -0.1345 -0.6779 -0.1529 8945TIP3 H191940 0.994 7.563 5.317 0.2923 -1.5879 -0.4305 8945TIP3 H291941 0.899 7.560 5.434 -1.2642 1.6729 -1.5039 8946TIP3 OH291942 1.791 8.961 3.963 0.5597 0.6573 -0.1133 8946TIP3 H191943 1.719 8.951 4.025 0.3085 1.1309 -0.3201 8946TIP3 H291944 1.754 9.014 3.892 1.2477 1.3413 0.0168 8947TIP3 OH291945 0.245 4.121 10.440 -0.7954 0.3368 -0.3120 8947TIP3 H191946 0.206 4.104 10.354 0.7139 -2.2508 -0.5822 8947TIP3 H291947 0.184 4.080 10.502 -0.5914 -0.0475 -0.3670 8948TIP3 OH291948 10.084 11.147 13.844 0.3035 -0.1151 0.0863 8948TIP3 H191949 10.014 11.122 13.784 1.0486 -0.9173 -0.4820 8948TIP3 H291950 10.120 11.063 13.874 0.0623 0.2732 1.5379 8949TIP3 OH291951 6.114 1.839 0.264 0.0119 -0.2096 -0.3140 8949TIP3 H191952 6.187 1.890 0.298 -0.6188 -0.5201 1.5967 8949TIP3 H291953 6.041 1.857 0.323 -1.4800 0.0416 -2.1190 8950TIP3 OH291954 9.598 10.611 13.402 -0.7714 0.3012 -0.4261 8950TIP3 H191955 9.582 10.519 13.381 -0.5634 -0.0815 0.9404 8950TIP3 H291956 9.549 10.660 13.336 2.1239 -0.6785 -3.6069 8951TIP3 OH291957 2.335 6.115 13.342 -0.0145 0.4792 0.4775 8951TIP3 H191958 2.369 6.043 13.288 -0.5404 2.0335 -2.1246 8951TIP3 H291959 2.240 6.106 13.336 -0.1628 2.4551 -1.6428 8952TIP3 OH291960 7.175 11.404 12.428 -0.1921 0.0939 -0.0770 8952TIP3 H191961 7.200 11.477 12.484 2.8381 -1.3440 0.6474 8952TIP3 H291962 7.156 11.333 12.489 -1.1683 -0.2993 -0.8133 8953TIP3 OH291963 4.279 7.310 12.910 0.0457 0.5654 -0.2646 8953TIP3 H191964 4.371 7.327 12.932 0.2635 1.3257 -1.6367 8953TIP3 H291965 4.252 7.242 12.972 1.0085 1.5513 1.3201 8954TIP3 OH291966 11.951 6.280 10.216 0.1629 -0.3036 -0.0855 8954TIP3 H191967 12.015 6.223 10.258 0.0930 -1.6713 -1.7425 8954TIP3 H291968 11.902 6.223 10.158 0.2317 1.4787 -2.0206 8955TIP3 OH291969 0.320 6.430 0.725 -0.6098 0.6019 -0.3360 8955TIP3 H191970 0.391 6.386 0.679 1.0119 0.2685 2.2521 8955TIP3 H291971 0.356 6.515 0.750 -1.1242 0.4708 0.9385 8956TIP3 OH291972 4.743 2.050 3.602 0.6787 0.2515 -0.0730 8956TIP3 H191973 4.672 2.043 3.539 -0.6462 1.7153 1.1575 8956TIP3 H291974 4.814 2.093 3.555 0.7517 -1.1248 -1.2858 8957TIP3 OH291975 1.287 11.414 4.035 0.0025 -0.3273 0.1227 8957TIP3 H191976 1.304 11.321 4.017 -0.8184 -0.5888 0.6582 8957TIP3 H291977 1.269 11.417 4.129 -1.2695 0.1686 -0.1180 8958TIP3 OH291978 7.248 5.304 11.030 0.2274 0.2738 -0.2393 8958TIP3 H191979 7.278 5.214 11.044 0.0739 0.2850 0.1566 8958TIP3 H291980 7.192 5.323 11.105 -2.4516 -0.4533 -1.9093 8959TIP3 OH291981 4.811 6.420 0.489 0.2404 0.3963 -0.3351 8959TIP3 H191982 4.751 6.441 0.560 0.4794 2.5644 -0.7097 8959TIP3 H291983 4.861 6.344 0.521 -0.7184 0.3557 1.1431 8960TIP3 OH291984 9.819 3.816 1.423 0.0309 0.2618 0.1258 8960TIP3 H191985 9.791 3.902 1.454 1.5194 0.3771 1.2894 8960TIP3 H291986 9.867 3.834 1.342 -1.8915 0.2058 -1.0900 8961TIP3 OH291987 0.738 7.330 9.747 -0.5316 0.8342 -0.8142 8961TIP3 H191988 0.812 7.272 9.729 1.2304 2.4583 0.7669 8961TIP3 H291989 0.724 7.377 9.664 0.4827 0.7859 -1.0273 8962TIP3 OH291990 11.536 7.139 1.663 0.3044 -0.3170 0.5330 8962TIP3 H191991 11.537 7.047 1.686 0.8184 0.0378 2.0442 8962TIP3 H291992 11.446 7.168 1.683 0.5754 -0.1537 1.5714 8963TIP3 OH291993 0.117 5.663 12.032 0.5781 0.0848 -0.5178 8963TIP3 H191994 0.062 5.734 12.064 2.9047 0.7970 2.4169 8963TIP3 H291995 0.097 5.656 11.939 -4.3859 0.1743 0.2848 8964TIP3 OH291996 5.929 8.933 9.605 0.5020 -0.2052 0.7997 8964TIP3 H191997 5.973 8.928 9.690 0.4645 1.6229 0.9509 8964TIP3 H291998 5.998 8.956 9.543 -0.1144 2.6690 1.0355 8965TIP3 OH291999 8.970 11.013 4.822 -0.1926 0.4439 -0.1452 8965TIP3 H192000 8.929 10.930 4.844 1.1586 -0.1816 0.1003 8965TIP3 H292001 9.058 11.008 4.860 -0.8479 2.9518 2.0044 8966TIP3 OH292002 5.746 1.202 4.371 0.2527 -0.2077 -0.1488 8966TIP3 H192003 5.810 1.268 4.345 1.6022 -0.6880 1.7336 8966TIP3 H292004 5.673 1.252 4.408 1.4638 0.3005 1.7027 8967TIP3 OH292005 1.545 4.284 2.452 -0.1731 0.0173 0.0532 8967TIP3 H192006 1.593 4.206 2.480 -1.1703 -0.4241 0.5750 8967TIP3 H292007 1.501 4.258 2.371 -0.3520 0.0985 0.1234 8968TIP3 OH292008 12.135 2.135 12.287 0.2802 0.6518 0.2389 8968TIP3 H192009 12.116 2.051 12.245 -2.1602 1.3896 -0.2958 8968TIP3 H292010 12.116 2.121 12.380 1.8736 0.1086 0.5251 8969TIP3 OH292011 4.960 3.364 1.177 0.3858 0.4980 -0.1216 8969TIP3 H192012 4.947 3.276 1.142 0.4997 0.4937 -0.1546 8969TIP3 H292013 5.029 3.402 1.122 -0.2950 0.9396 -0.6829 8970TIP3 OH292014 4.067 9.417 13.049 0.1286 0.0735 -0.3905 8970TIP3 H192015 4.132 9.462 13.103 0.8687 -2.1849 0.7066 8970TIP3 H292016 4.117 9.380 12.977 -0.2055 -0.3544 -0.4050 8971TIP3 OH292017 7.076 4.067 1.280 -0.5405 0.1255 -0.0825 8971TIP3 H192018 7.023 3.990 1.261 -1.0351 0.4917 -0.1972 8971TIP3 H292019 7.089 4.064 1.375 1.2884 -1.2798 -0.3120 8972TIP3 OH292020 4.340 11.349 1.380 -0.2159 0.2471 -1.0754 8972TIP3 H192021 4.291 11.274 1.414 -0.7464 0.6145 -1.0069 8972TIP3 H292022 4.404 11.312 1.320 0.1722 -0.3436 -0.3152 8973TIP3 OH292023 7.306 8.641 12.267 -0.7829 -0.1426 0.6521 8973TIP3 H192024 7.388 8.670 12.227 -1.0591 1.4255 1.1473 8973TIP3 H292025 7.323 8.552 12.295 0.9214 0.3182 1.1758 8974TIP3 OH292026 1.054 0.797 1.412 0.4175 0.7316 0.4426 8974TIP3 H192027 0.980 0.740 1.434 0.7744 -0.1669 -0.6133 8974TIP3 H292028 1.079 0.836 1.495 -1.4867 1.3550 0.7605 8975TIP3 OH292029 6.745 9.837 13.142 -0.4984 -0.1866 0.0976 8975TIP3 H192030 6.742 9.790 13.058 -1.6312 -0.4755 0.2731 8975TIP3 H292031 6.718 9.926 13.120 1.5437 0.3983 -0.2159 8976TIP3 OH292032 0.582 7.177 3.502 0.0242 0.4551 0.5911 8976TIP3 H192033 0.526 7.254 3.499 -0.3567 0.1736 -1.2438 8976TIP3 H292034 0.633 7.182 3.420 -1.3611 -2.1551 -0.5510 8977TIP3 OH292035 0.887 11.597 12.500 0.0457 -0.8310 -0.7998 8977TIP3 H192036 0.858 11.512 12.467 0.5274 -1.0204 -0.7489 8977TIP3 H292037 0.819 11.658 12.471 -1.2433 -1.4870 0.6788 8978TIP3 OH292038 2.028 3.093 4.728 0.3035 -0.9146 -0.5614 8978TIP3 H192039 2.065 3.007 4.748 -3.5847 -3.3440 -2.5070 8978TIP3 H292040 2.003 3.128 4.814 0.3914 -2.5534 0.1788 8979TIP3 OH292041 4.883 4.837 0.345 -0.2821 0.1924 0.2787 8979TIP3 H192042 4.873 4.836 0.250 -0.4419 0.7921 0.2857 8979TIP3 H292043 4.903 4.928 0.367 0.1038 -0.0038 0.7871 8980TIP3 OH292044 0.344 11.425 0.071 -0.1992 -0.4873 -0.6877 8980TIP3 H192045 0.293 11.361 0.120 3.0565 -1.7141 1.4345 8980TIP3 H292046 0.401 11.465 0.136 0.6110 1.7724 -2.6575 8981TIP3 OH292047 2.349 0.834 11.987 0.3805 0.5939 0.7326 8981TIP3 H192048 2.308 0.839 12.074 -1.8146 -3.2002 0.1478 8981TIP3 H292049 2.442 0.818 12.005 0.3259 1.7512 2.2699 8982TIP3 OH292050 6.242 6.501 3.368 0.2744 -0.1985 -0.3572 8982TIP3 H192051 6.242 6.410 3.338 0.6768 0.1262 -1.4138 8982TIP3 H292052 6.291 6.548 3.300 0.5955 0.7105 0.4797 8983TIP3 OH292053 11.077 2.245 2.121 0.1885 0.1210 -0.3643 8983TIP3 H192054 11.169 2.224 2.135 0.1150 -1.4107 -1.8037 8983TIP3 H292055 11.030 2.164 2.143 -1.0411 1.3733 2.0229 8984TIP3 OH292056 1.353 7.657 10.155 0.1556 0.8343 0.7949 8984TIP3 H192057 1.277 7.684 10.104 -0.6027 -0.4920 1.1608 8984TIP3 H292058 1.323 7.660 10.246 0.6028 0.4956 0.9573 8985TIP3 OH292059 1.729 1.798 2.404 -0.2224 0.2428 -0.9938 8985TIP3 H192060 1.735 1.711 2.443 1.0676 0.9299 0.4455 8985TIP3 H292061 1.649 1.835 2.439 0.9344 0.8657 1.1657 8986TIP3 OH292062 11.142 3.369 9.758 0.8244 -0.2947 0.0533 8986TIP3 H192063 11.210 3.436 9.751 1.9770 -1.5048 -0.7215 8986TIP3 H292064 11.065 3.417 9.791 1.8833 1.2003 0.4749 8987TIP3 OH292065 10.939 1.631 12.233 0.1022 -0.0494 -0.3098 8987TIP3 H192066 10.990 1.553 12.214 0.5216 0.2700 -0.4967 8987TIP3 H292067 11.002 1.693 12.270 -0.4526 -0.2217 0.9732 8988TIP3 OH292068 4.676 0.782 2.389 0.2130 0.6295 -0.0011 8988TIP3 H192069 4.715 0.707 2.434 -0.7831 0.3414 0.3980 8988TIP3 H292070 4.632 0.744 2.313 -1.4900 0.6038 0.9536 8989TIP3 OH292071 1.437 5.041 1.797 0.3544 0.0702 -0.1563 8989TIP3 H192072 1.391 5.124 1.814 1.4832 0.5087 0.9332 8989TIP3 H292073 1.368 4.979 1.776 -0.6697 0.8911 0.6929 8990TIP3 OH292074 9.201 2.432 11.276 -0.1845 -0.1051 0.4541 8990TIP3 H192075 9.128 2.390 11.322 -0.6273 1.8544 1.6763 8990TIP3 H292076 9.196 2.523 11.303 2.1078 0.2872 -0.2767 8991TIP3 OH292077 9.918 6.749 0.733 -0.0767 -0.3173 -0.6190 8991TIP3 H192078 10.014 6.756 0.733 -0.1325 0.7184 0.4144 8991TIP3 H292079 9.902 6.655 0.738 0.9569 -0.4653 2.1775 8992TIP3 OH292080 10.845 9.176 14.188 0.1136 0.2475 0.3536 8992TIP3 H192081 10.900 9.142 14.117 -1.4734 -2.0791 0.1284 8992TIP3 H292082 10.830 9.267 14.164 2.4195 0.4881 -0.4518 8993TIP3 OH292083 1.354 9.240 2.578 -0.4092 0.1212 0.1495 8993TIP3 H192084 1.409 9.294 2.635 1.2665 0.4199 -1.6431 8993TIP3 H292085 1.286 9.300 2.547 0.0117 0.5744 0.0767 8994TIP3 OH292086 1.720 10.896 10.229 0.0082 -0.1705 0.1974 8994TIP3 H192087 1.693 10.848 10.306 -2.2719 1.0393 0.2304 8994TIP3 H292088 1.803 10.937 10.253 -0.8571 0.5130 2.1832 8995TIP3 OH292089 9.471 7.068 10.686 -0.4406 0.4892 0.6499 8995TIP3 H192090 9.513 6.983 10.678 -1.2592 0.2120 -1.0677 8995TIP3 H292091 9.543 7.129 10.703 0.1052 -0.5679 2.3513 8996TIP3 OH292092 6.173 10.474 3.784 -0.1146 -0.3898 -0.2392 8996TIP3 H192093 6.098 10.523 3.819 0.1746 0.2442 -0.5022 8996TIP3 H292094 6.178 10.396 3.840 -0.0613 0.2928 0.7257 8997TIP3 OH292095 1.290 7.181 14.073 -0.1636 0.1188 -0.5534 8997TIP3 H192096 1.248 7.265 14.092 -1.2401 -0.5495 0.1197 8997TIP3 H292097 1.218 7.123 14.047 0.2671 -1.1285 0.8790 8998TIP3 OH292098 4.954 4.106 4.722 0.7214 0.1348 0.1475 8998TIP3 H192099 5.002 4.079 4.800 0.4643 0.2592 0.3501 8998TIP3 H292100 4.865 4.072 4.735 0.4891 0.7646 0.2408 8999TIP3 OH292101 6.696 11.062 12.015 0.2582 0.5349 0.1771 8999TIP3 H192102 6.760 11.054 12.086 2.4347 0.6302 -1.6381 8999TIP3 H292103 6.632 10.993 12.033 1.0816 0.1365 1.8750 9000TIP3 OH292104 10.459 12.169 12.285 -0.7671 0.1001 0.5365 9000TIP3 H192105 10.502 12.203 12.207 -0.1484 2.8360 1.9314 9000TIP3 H292106 10.367 12.159 12.259 -0.0355 -2.5099 -1.4702 9001TIP3 OH292107 2.663 1.847 5.215 0.1287 0.5176 -0.2140 9001TIP3 H192108 2.648 1.887 5.300 -0.8492 0.1143 -0.1861 9001TIP3 H292109 2.728 1.904 5.172 -1.6336 2.4865 -0.4142 9002TIP3 OH292110 9.893 6.122 11.672 -0.2104 -0.3793 0.3331 9002TIP3 H192111 9.920 6.205 11.711 -0.8313 -0.0263 0.0339 9002TIP3 H292112 9.839 6.147 11.597 -0.1459 -1.0516 0.0526 9003TIP3 OH292113 1.637 1.640 14.200 0.1298 0.3932 -0.0737 9003TIP3 H192114 1.721 1.670 0.001 0.8734 -1.6746 0.0568 9003TIP3 H292115 1.652 1.626 14.106 0.3191 -1.1615 0.1700 9004TIP3 OH292116 4.977 4.509 13.924 -0.4907 0.5950 -0.2114 9004TIP3 H192117 4.953 4.422 13.891 0.3109 -0.1053 0.9535 9004TIP3 H292118 5.053 4.535 13.871 -0.0216 0.0555 0.1753 9005TIP3 OH292119 11.794 8.901 8.997 -0.2189 -0.4079 0.6102 9005TIP3 H192120 11.868 8.859 9.041 -1.6526 -3.9243 0.0110 9005TIP3 H292121 11.809 8.886 8.904 -0.5567 0.9711 0.3085 9006TIP3 OH292122 4.654 1.563 10.547 -0.4448 -0.8352 -0.1180 9006TIP3 H192123 4.615 1.477 10.563 -2.0162 -0.2676 -0.6481 9006TIP3 H292124 4.585 1.612 10.501 1.4750 -0.2787 -2.6074 9007TIP3 OH292125 7.394 1.928 2.882 -0.4522 0.0878 0.5463 9007TIP3 H192126 7.467 1.900 2.828 -0.3502 -0.3602 0.9049 9007TIP3 H292127 7.342 1.849 2.896 -0.8158 0.3281 0.5821 9008TIP3 OH292128 5.459 1.462 2.885 -0.4295 -0.2841 -0.3939 9008TIP3 H192129 5.500 1.501 2.808 0.9549 -1.9925 -0.5903 9008TIP3 H292130 5.372 1.501 2.888 0.5253 2.1006 -1.0420 9009TIP3 OH292131 4.881 4.936 10.143 -0.2074 -0.2948 -0.3615 9009TIP3 H192132 4.958 4.985 10.170 0.7286 -2.2112 0.6201 9009TIP3 H292133 4.811 5.002 10.142 1.2529 1.3382 -0.5645 9010TIP3 OH292134 8.096 9.745 13.609 0.0976 0.3286 -0.3117 9010TIP3 H192135 8.077 9.822 13.556 0.7022 1.0641 0.5264 9010TIP3 H292136 8.144 9.778 13.684 0.8651 -0.9429 -0.2162 9011TIP3 OH292137 12.137 0.581 12.184 -0.6216 0.2143 -0.6853 9011TIP3 H192138 12.106 0.580 12.274 -0.4897 -0.7304 -0.6314 9011TIP3 H292139 12.218 0.633 12.186 -0.0753 -0.6283 -0.0528 9012TIP3 OH292140 6.402 5.464 9.940 -0.1383 0.2476 -0.1080 9012TIP3 H192141 6.450 5.412 9.876 -0.0004 2.1792 -1.6626 9012TIP3 H292142 6.441 5.440 10.024 2.3489 0.4110 -1.1206 9013TIP3 OH292143 1.822 3.171 13.433 0.2065 -0.5775 -0.6175 9013TIP3 H192144 1.901 3.121 13.412 -0.0279 -0.8053 -0.9661 9013TIP3 H292145 1.804 3.150 13.525 1.4731 0.7499 -0.0344 9014TIP3 OH292146 11.053 1.321 0.879 -0.2234 0.1630 0.2652 9014TIP3 H192147 10.993 1.325 0.953 -0.8600 -0.1348 -0.2189 9014TIP3 H292148 11.139 1.340 0.916 -0.7687 1.7657 0.7924 9015TIP3 OH292149 2.967 5.316 13.744 0.6309 0.4546 -0.0264 9015TIP3 H192150 2.925 5.229 13.745 -1.6961 1.4460 -1.3698 9015TIP3 H292151 2.959 5.344 13.653 2.6111 1.5455 0.0948 9016TIP3 OH292152 7.755 7.277 13.892 0.1685 0.4160 0.9996 9016TIP3 H192153 7.679 7.321 13.854 0.5793 -0.0429 -0.4016 9016TIP3 H292154 7.787 7.220 13.822 2.6856 1.6705 1.0213 9017TIP3 OH292155 1.478 10.244 3.953 -0.3417 0.0075 0.0324 9017TIP3 H192156 1.558 10.204 3.986 -1.2477 -1.1563 0.8901 9017TIP3 H292157 1.496 10.338 3.954 1.2038 -0.2572 -0.3505 9018TIP3 OH292158 6.368 3.954 0.205 0.1273 -0.5839 0.1015 9018TIP3 H192159 6.324 3.922 0.283 0.1003 -1.6712 -0.3435 9018TIP3 H292160 6.311 3.927 0.133 0.1234 0.4522 -0.2982 9019TIP3 OH292161 8.553 0.102 13.028 0.2148 0.3475 0.3047 9019TIP3 H192162 8.549 0.197 13.036 -1.4521 0.3095 0.4286 9019TIP3 H292163 8.646 0.081 13.022 0.6761 1.8759 1.5669 9020TIP3 OH292164 1.002 0.708 11.016 -0.3869 -0.2410 -0.2592 9020TIP3 H192165 0.934 0.649 11.047 -0.4677 -0.2416 -0.4373 9020TIP3 H292166 1.041 0.743 11.096 -0.3207 -0.5547 -0.1543 9021TIP3 OH292167 7.993 1.947 13.945 0.1259 0.2616 -0.1203 9021TIP3 H192168 8.033 1.988 13.868 2.7590 1.9241 1.9654 9021TIP3 H292169 8.032 1.860 13.949 -1.2574 -0.4885 -1.4482 9022TIP3 OH292170 4.108 0.835 3.252 -0.2437 0.3603 0.4366 9022TIP3 H192171 4.072 0.914 3.292 0.4388 1.3336 -0.8058 9022TIP3 H292172 4.203 0.851 3.248 -0.3113 0.4865 -1.8546 9023TIP3 OH292173 1.934 12.134 14.001 -0.4813 0.4057 -0.7573 9023TIP3 H192174 1.927 12.185 14.082 1.6560 1.6244 -1.2504 9023TIP3 H292175 1.966 12.048 14.029 1.4630 1.2086 -0.3518 9024TIP3 OH292176 8.256 11.396 8.976 -0.2240 0.2892 -0.2217 9024TIP3 H192177 8.208 11.333 8.923 0.7630 -0.6003 -0.0804 9024TIP3 H292178 8.346 11.364 8.977 0.2043 1.4431 0.2488 9025TIP3 OH292179 2.529 1.191 11.249 -0.9477 0.5893 -0.5524 9025TIP3 H192180 2.512 1.253 11.178 -0.5089 1.4849 0.1050 9025TIP3 H292181 2.613 1.218 11.285 -0.3772 -0.8723 -0.7365 9026TIP3 OH292182 9.148 10.439 11.435 0.1145 0.2568 -0.1049 9026TIP3 H192183 9.229 10.394 11.411 0.5492 1.6060 -1.3267 9026TIP3 H292184 9.178 10.514 11.488 -0.1992 1.3853 -1.4692 9027TIP3 OH292185 10.916 0.991 11.265 -0.0310 -0.6788 0.4039 9027TIP3 H192186 10.833 1.002 11.313 -1.7241 -0.3423 -2.3639 9027TIP3 H292187 10.919 0.898 11.243 0.3112 -0.6788 0.4451 9028TIP3 OH292188 10.800 4.443 10.097 -0.0348 -0.5669 0.0159 9028TIP3 H192189 10.755 4.483 10.171 -1.1596 -2.6238 0.5253 9028TIP3 H292190 10.737 4.447 10.025 0.8990 1.0531 -0.7623 9029TIP3 OH292191 9.342 8.749 4.659 -0.4904 -0.2441 0.4306 9029TIP3 H192192 9.312 8.801 4.585 -0.3622 -0.4210 0.2511 9029TIP3 H292193 9.265 8.700 4.688 -0.3346 -0.8608 -0.1662 9030TIP3 OH292194 1.935 10.861 9.826 -0.2608 -0.2365 -0.0257 9030TIP3 H192195 1.950 10.890 9.736 2.7656 -0.4451 0.3144 9030TIP3 H292196 1.932 10.941 9.877 1.1919 -0.2154 0.0518 9031TIP3 OH292197 0.899 1.676 0.681 -0.2562 -0.1699 -0.2789 9031TIP3 H192198 0.810 1.641 0.681 -0.8949 1.3786 0.2118 9031TIP3 H292199 0.926 1.672 0.589 -0.8378 -0.6162 -0.4366 9032TIP3 OH292200 1.075 3.207 12.083 0.0967 -0.0747 -0.3306 9032TIP3 H192201 1.011 3.237 12.148 0.2798 1.4076 -0.7959 9032TIP3 H292202 1.028 3.208 12.000 0.4415 0.0118 -0.5260 9033TIP3 OH292203 0.191 0.462 3.353 0.1635 0.1348 -0.4435 9033TIP3 H192204 0.245 0.539 3.339 -0.4354 0.1946 -2.9732 9033TIP3 H292205 0.249 0.388 3.330 -0.6974 0.2028 -3.2167 9034TIP3 OH292206 9.519 11.636 1.870 -0.0911 -0.5148 0.7791 9034TIP3 H192207 9.514 11.543 1.893 0.6344 -0.5221 0.9274 9034TIP3 H292208 9.609 11.661 1.892 -0.7896 0.6784 2.4783 9035TIP3 OH292209 7.614 7.535 1.757 -0.5077 0.5182 0.4917 9035TIP3 H192210 7.632 7.513 1.666 0.7911 1.3578 0.5302 9035TIP3 H292211 7.563 7.461 1.789 1.1952 -1.0534 -0.2186 9036TIP3 OH292212 8.774 4.278 4.189 0.0069 0.1852 0.5359 9036TIP3 H192213 8.846 4.341 4.189 0.4663 -0.2848 -1.2017 9036TIP3 H292214 8.752 4.267 4.282 1.9521 0.6014 1.1014 9037TIP3 OH292215 6.453 10.099 4.647 -0.2914 0.0543 -0.5002 9037TIP3 H192216 6.374 10.148 4.622 -0.3023 -0.1311 -0.8351 9037TIP3 H292217 6.520 10.166 4.659 -0.5665 0.2373 0.0500 9038TIP3 OH292218 9.289 1.195 9.520 -0.0491 -0.1903 0.8664 9038TIP3 H192219 9.371 1.151 9.496 -0.0321 -0.6067 1.6693 9038TIP3 H292220 9.268 1.248 9.443 1.0188 -0.0048 0.6847 9039TIP3 OH292221 0.847 5.258 9.984 0.0586 -0.3429 0.0744 9039TIP3 H192222 0.904 5.182 9.996 1.7132 0.9055 0.5270 9039TIP3 H292223 0.792 5.260 10.063 1.5037 0.1149 1.1167 9040TIP3 OH292224 8.890 9.794 10.887 0.1058 -0.4957 -0.0317 9040TIP3 H192225 8.913 9.717 10.835 1.3280 -1.0206 1.2323 9040TIP3 H292226 8.803 9.774 10.921 0.3967 -1.3249 0.2609 9041TIP3 OH292227 2.160 6.843 13.287 -0.1407 0.4863 -0.8971 9041TIP3 H192228 2.170 6.782 13.214 1.7735 0.4098 -0.6308 9041TIP3 H292229 2.185 6.793 13.364 -0.6560 1.0104 -0.3827 9042TIP3 OH292230 6.808 10.725 2.795 -0.6638 0.0316 0.5600 9042TIP3 H192231 6.878 10.748 2.857 -0.6771 1.4729 0.0733 9042TIP3 H292232 6.850 10.665 2.733 -0.1194 0.1502 0.8081 9043TIP3 OH292233 2.863 4.870 10.212 0.4908 0.0732 0.3984 9043TIP3 H192234 2.784 4.838 10.255 0.7867 -1.9498 -0.4887 9043TIP3 H292235 2.846 4.964 10.199 -0.6976 0.2106 2.4431 9044TIP3 OH292236 11.513 2.757 13.425 -0.3421 -0.3660 -0.0898 9044TIP3 H192237 11.572 2.777 13.352 0.3987 1.9718 1.0596 9044TIP3 H292238 11.458 2.835 13.433 1.6348 0.8611 3.6911 9045TIP3 OH292239 6.987 0.459 9.940 -0.4860 -0.1185 -0.0215 9045TIP3 H192240 7.054 0.501 9.994 -1.7085 0.3906 1.1631 9045TIP3 H292241 6.967 0.523 9.872 -0.9835 0.4524 0.6491 9046TIP3 OH292242 10.181 3.685 0.427 0.4350 0.0767 0.0675 9046TIP3 H192243 10.130 3.605 0.411 -0.3704 0.3217 1.2532 9046TIP3 H292244 10.248 3.685 0.359 0.5738 -1.7140 0.1629 9047TIP3 OH292245 9.906 2.353 3.078 -0.4357 0.3422 -0.0211 9047TIP3 H192246 9.973 2.292 3.048 0.5631 1.9012 -1.1076 9047TIP3 H292247 9.895 2.333 3.171 0.3062 -1.0333 -0.1987 9048TIP3 OH292248 4.259 5.818 0.301 0.0355 0.0169 0.7786 9048TIP3 H192249 4.195 5.807 0.371 1.8023 -1.8815 2.2085 9048TIP3 H292250 4.255 5.737 0.251 -1.0005 1.2315 -1.2627 9049TIP3 OH292251 7.553 10.341 1.929 0.1034 0.0507 0.0725 9049TIP3 H192252 7.498 10.322 2.006 -0.0081 4.1632 1.2592 9049TIP3 H292253 7.633 10.379 1.966 1.4477 -0.7976 -1.8280 9050TIP3 OH292254 0.997 12.203 0.553 -0.2633 0.3027 -0.6489 9050TIP3 H192255 0.930 0.005 0.528 0.0625 0.9214 0.0150 9050TIP3 H292256 0.976 12.182 0.644 0.1858 0.1577 -0.5804 9051TIP3 OH292257 9.601 10.113 9.184 0.4353 0.1453 -0.1420 9051TIP3 H192258 9.527 10.081 9.132 -0.7742 1.5939 0.6104 9051TIP3 H292259 9.572 10.198 9.216 1.5984 -0.1916 1.9508 9052TIP3 OH292260 1.850 1.432 3.023 0.1047 -0.0454 0.3229 9052TIP3 H192261 1.781 1.463 2.964 0.6814 0.7746 0.0676 9052TIP3 H292262 1.931 1.449 2.977 0.4904 -0.9683 0.6473 9053TIP3 OH292263 0.307 9.479 9.270 -0.4473 0.4785 -0.0285 9053TIP3 H192264 0.239 9.426 9.228 -0.1713 0.7808 -0.8794 9053TIP3 H292265 0.388 9.451 9.229 -0.2292 1.1484 -0.0606 9054TIP3 OH292266 8.436 0.358 4.662 0.3959 0.3004 -0.0498 9054TIP3 H192267 8.386 0.390 4.738 -0.1764 -0.8025 0.0538 9054TIP3 H292268 8.509 0.419 4.655 -0.2486 1.1838 0.5961 9055TIP3 OH292269 7.894 11.562 1.847 -0.2804 -0.8416 0.0448 9055TIP3 H192270 7.919 11.632 1.787 -2.7436 -1.1714 -1.4769 9055TIP3 H292271 7.946 11.487 1.820 -1.0735 -0.8709 -1.4702 9056TIP3 OH292272 1.871 8.611 0.970 -0.2250 0.1995 -0.5742 9056TIP3 H192273 1.844 8.699 0.993 -0.0374 0.5477 -1.6237 9056TIP3 H292274 1.819 8.589 0.893 0.6403 -0.1027 -1.0941 9057TIP3 OH292275 4.119 8.845 9.270 0.2583 -0.3426 -0.0214 9057TIP3 H192276 4.041 8.857 9.217 1.5879 -0.3217 -2.1075 9057TIP3 H292277 4.143 8.753 9.259 1.1611 -0.0798 -0.4065 9058TIP3 OH292278 4.121 4.959 4.585 -0.3173 0.0406 -0.2580 9058TIP3 H192279 4.097 5.031 4.643 -0.1727 -0.8529 0.9208 9058TIP3 H292280 4.058 4.890 4.603 0.3545 -0.6271 -0.4127 9059TIP3 OH292281 4.726 6.417 10.882 -0.2473 0.0338 0.1529 9059TIP3 H192282 4.768 6.498 10.852 0.6465 1.6958 5.0834 9059TIP3 H292283 4.795 6.369 10.928 -1.1682 -2.9094 -1.2696 9060TIP3 OH292284 4.079 8.614 12.461 -0.7805 -0.4329 0.1961 9060TIP3 H192285 4.161 8.564 12.463 -0.2160 0.2133 -2.6281 9060TIP3 H292286 4.106 8.703 12.438 -2.2365 -0.0804 -0.2343 9061TIP3 OH292287 6.962 4.238 13.330 0.0216 -0.1507 -0.1859 9061TIP3 H192288 6.968 4.232 13.235 1.6153 -0.6603 -0.0698 9061TIP3 H292289 7.004 4.322 13.351 -1.3093 0.5018 0.0150 9062TIP3 OH292290 6.887 3.183 1.798 -0.0623 0.1382 0.2996 9062TIP3 H192291 6.962 3.243 1.797 0.2750 -0.1988 1.9629 9062TIP3 H292292 6.889 3.141 1.712 0.5110 1.5153 -0.3893 9063TIP3 OH292293 5.777 5.125 2.154 -0.0877 0.4489 0.0487 9063TIP3 H192294 5.816 5.057 2.210 -0.0614 2.0851 2.1426 9063TIP3 H292295 5.851 5.163 2.108 -0.0677 -0.7129 -0.9263 9064TIP3 OH292296 1.507 12.081 9.775 0.3207 0.5041 -0.1948 9064TIP3 H192297 1.546 12.044 9.855 -0.3337 -0.4267 -0.2905 9064TIP3 H292298 1.470 12.164 9.803 1.6300 1.0123 0.0790 9065TIP3 OH292299 9.991 9.007 5.056 -0.4613 -0.6303 -0.5474 9065TIP3 H192300 10.072 9.045 5.021 -0.5788 -0.8322 -1.0496 9065TIP3 H292301 9.976 9.055 5.138 0.1871 -0.6174 -0.4268 9066TIP3 OH292302 9.827 10.677 13.178 0.2818 0.2567 0.5239 9066TIP3 H192303 9.872 10.751 13.137 0.5071 -0.3650 -0.3784 9066TIP3 H292304 9.733 10.698 13.168 0.3347 1.1119 1.5908 9067TIP3 OH292305 0.341 4.131 13.350 -0.4300 -0.7503 -0.0959 9067TIP3 H192306 0.361 4.223 13.333 1.4759 -1.2402 -0.7310 9067TIP3 H292307 0.313 4.129 13.441 -0.7101 0.4820 -0.1400 9068TIP3 OH292308 10.967 10.901 10.915 0.1632 -0.2909 -0.2671 9068TIP3 H192309 10.932 10.933 10.998 2.1781 1.3278 0.0420 9068TIP3 H292310 11.032 10.836 10.940 2.8304 2.1973 -0.2953 9069TIP3 OH292311 7.661 9.010 9.785 -0.2858 0.2172 -0.3465 9069TIP3 H192312 7.604 9.054 9.722 1.4876 1.3959 -1.2397 9069TIP3 H292313 7.714 9.080 9.823 -1.1325 -0.4810 2.3846 9070TIP3 OH292314 0.024 5.533 11.709 0.2791 0.2900 0.1784 9070TIP3 H192315 0.028 5.607 11.649 -1.0673 -0.9346 -1.5455 9070TIP3 H292316 0.066 5.461 11.663 -0.1669 -0.5170 0.9770 9071TIP3 OH292317 8.051 4.720 3.700 -0.1318 -0.2115 0.1017 9071TIP3 H192318 8.115 4.681 3.640 0.1597 2.2337 -1.3339 9071TIP3 H292319 8.084 4.701 3.787 0.0128 -2.9801 -0.4616 9072TIP3 OH292320 0.033 8.704 8.947 -0.6765 0.1576 -0.2264 9072TIP3 H192321 0.113 8.666 8.910 0.7575 1.3512 1.4788 9072TIP3 H292322 0.045 8.799 8.935 -0.5747 0.5339 2.3037 9073TIP3 OH292323 2.625 4.957 12.704 -0.5315 -0.1217 0.0112 9073TIP3 H192324 2.543 4.978 12.661 -1.1717 -0.2290 1.1278 9073TIP3 H292325 2.601 4.897 12.775 0.6962 -1.2923 -0.5094 9074TIP3 OH292326 0.531 3.704 10.121 -0.1296 0.1299 -0.4340 9074TIP3 H192327 0.615 3.740 10.150 0.5078 -0.5487 -1.3980 9074TIP3 H292328 0.477 3.703 10.200 0.9063 0.1673 0.2923 9075TIP3 OH292329 7.358 7.080 3.521 -0.2933 0.4504 0.3987 9075TIP3 H192330 7.357 7.069 3.616 -0.6015 -0.0520 0.3436 9075TIP3 H292331 7.447 7.056 3.495 0.4802 2.6654 0.7687 9076TIP3 OH292332 1.394 3.046 2.449 0.1961 -0.1731 0.0486 9076TIP3 H192333 1.463 3.080 2.393 0.5926 -0.7236 0.1879 9076TIP3 H292334 1.431 3.048 2.537 -0.6109 1.1699 0.3771 9077TIP3 OH292335 5.063 11.169 0.852 -0.4860 -0.2393 -0.3535 9077TIP3 H192336 4.986 11.181 0.907 0.0530 -0.0869 0.3957 9077TIP3 H292337 5.101 11.257 0.845 -0.0881 -0.3974 -0.2556 9078TIP3 OH292338 6.615 11.221 0.069 0.5320 0.3633 -0.2486 9078TIP3 H192339 6.680 11.151 0.079 1.5287 1.1338 -1.0818 9078TIP3 H292340 6.567 11.197 14.223 1.6188 1.1678 -1.1777 9079TIP3 OH292341 4.468 11.621 11.092 0.5356 0.2238 -0.2908 9079TIP3 H192342 4.487 11.709 11.057 1.6401 0.4520 0.7974 9079TIP3 H292343 4.464 11.565 11.014 3.1931 0.6629 -0.8645 9080TIP3 OH292344 11.005 0.592 0.348 -0.3426 0.5509 -0.1336 9080TIP3 H192345 10.923 0.554 0.316 -1.0946 0.8228 1.3399 9080TIP3 H292346 11.059 0.516 0.372 -0.9565 0.3690 0.7239 9081TIP3 OH292347 1.686 10.067 12.253 -0.5392 0.5137 -0.6454 9081TIP3 H192348 1.610 10.029 12.209 -0.1553 -0.5929 -0.3781 9081TIP3 H292349 1.698 10.153 12.212 -0.4881 -0.2850 -2.3464 9082TIP3 OH292350 1.791 7.445 2.793 -0.3861 0.7907 -0.3808 9082TIP3 H192351 1.834 7.505 2.855 0.0610 0.8106 -0.7098 9082TIP3 H292352 1.859 7.423 2.730 -0.0738 -1.3568 0.6376 9083TIP3 OH292353 7.246 5.536 7.756 -0.1476 -0.0285 0.0965 9083TIP3 H192354 7.184 5.569 7.690 -0.5558 1.3217 1.1146 9083TIP3 H292355 7.332 5.557 7.721 -0.3226 -0.2230 -0.4615 9084TIP3 OH292356 3.241 8.236 4.532 -0.2967 0.6180 0.0083 9084TIP3 H192357 3.273 8.224 4.442 -1.4873 1.0678 -0.5059 9084TIP3 H292358 3.267 8.156 4.577 -0.0129 0.2035 -0.8539 9085TIP3 OH292359 11.328 0.678 13.214 0.1438 -0.8967 0.1734 9085TIP3 H192360 11.243 0.634 13.205 -0.7517 0.7275 0.2131 9085TIP3 H292361 11.355 0.660 13.304 0.6778 -2.7730 -0.3060 9086TIP3 OH292362 11.475 0.903 4.140 0.1405 -0.3719 0.0359 9086TIP3 H192363 11.430 0.862 4.214 0.4242 0.1938 0.5326 9086TIP3 H292364 11.550 0.947 4.180 0.1794 0.1144 -0.5670 9087TIP3 OH292365 4.966 8.751 12.252 -0.4023 0.2587 -0.2058 9087TIP3 H192366 5.004 8.836 12.227 -1.8885 0.6175 -1.3754 9087TIP3 H292367 4.935 8.765 12.342 -1.2695 1.1965 -0.6281 9088TIP3 OH292368 9.869 8.559 2.375 0.6232 -0.0622 0.3659 9088TIP3 H192369 9.941 8.554 2.437 1.6063 -1.4714 -0.8256 9088TIP3 H292370 9.793 8.525 2.423 0.8505 0.9015 1.4461 9089TIP3 OH292371 1.262 11.393 0.688 0.5144 0.1296 -0.0783 9089TIP3 H192372 1.175 11.405 0.727 0.0500 0.5158 -1.1964 9089TIP3 H292373 1.301 11.480 0.687 1.2107 -0.1426 1.0293 9090TIP3 OH292374 1.254 2.596 9.871 0.1996 -0.1938 -0.6307 9090TIP3 H192375 1.262 2.671 9.931 -1.1200 1.8785 -2.8378 9090TIP3 H292376 1.289 2.629 9.788 -0.4224 -2.0736 -1.6921 9091TIP3 OH292377 5.714 2.723 10.231 0.1000 -0.1155 0.8657 9091TIP3 H192378 5.671 2.637 10.231 0.0451 -0.0902 1.3378 9091TIP3 H292379 5.716 2.748 10.323 -0.9021 0.8985 0.6322 9092TIP3 OH292380 12.093 0.659 3.523 0.5026 0.8175 -0.0753 9092TIP3 H192381 12.116 0.599 3.452 2.0906 2.0682 -0.6711 9092TIP3 H292382 12.139 0.625 3.600 2.4377 1.8903 -0.6942 9093TIP3 OH292383 6.349 7.846 1.947 0.1423 0.4585 1.2825 9093TIP3 H192384 6.303 7.923 1.979 -0.2957 0.9493 -0.4303 9093TIP3 H292385 6.438 7.876 1.930 0.3096 0.2607 1.7935 9094TIP3 OH292386 11.066 11.463 13.102 0.3385 0.0318 -0.0809 9094TIP3 H192387 11.045 11.495 13.014 0.1209 0.1486 0.0110 9094TIP3 H292388 10.995 11.402 13.122 -0.3111 0.9548 0.5160 9095TIP3 OH292389 8.112 11.707 11.181 -0.3318 0.1002 0.2341 9095TIP3 H192390 8.101 11.706 11.086 2.6998 -2.6828 -0.2870 9095TIP3 H292391 8.166 11.784 11.198 -1.1333 0.7764 -0.2517 9096TIP3 OH292392 11.674 6.314 9.767 -0.0989 0.0682 0.7674 9096TIP3 H192393 11.741 6.270 9.819 1.6433 0.3526 -1.0875 9096TIP3 H292394 11.628 6.244 9.722 0.4130 -0.0437 0.4070 9097TIP3 OH292395 8.665 12.040 3.608 0.1940 0.3852 0.3573 9097TIP3 H192396 8.646 11.973 3.543 1.6909 1.2554 -1.0511 9097TIP3 H292397 8.601 12.109 3.591 -0.9473 -0.3543 1.4113 9098TIP3 OH292398 6.929 7.770 12.207 0.4318 0.3553 0.8350 9098TIP3 H192399 6.937 7.862 12.184 0.7787 0.6122 1.9488 9098TIP3 H292400 6.945 7.767 12.301 1.3141 -0.9646 0.6616 9099TIP3 OH292401 11.290 5.522 5.208 -0.2309 0.4012 -0.1106 9099TIP3 H192402 11.202 5.557 5.223 -0.7417 -1.6488 2.7614 9099TIP3 H292403 11.279 5.458 5.139 -0.9944 0.2834 0.1097 9100TIP3 OH292404 9.807 3.162 13.977 0.0083 -0.1151 -0.3602 9100TIP3 H192405 9.792 3.255 13.966 -0.2684 0.1907 2.0181 9100TIP3 H292406 9.720 3.125 13.992 0.2085 -0.6177 -0.4032 9101TIP3 OH292407 4.545 4.514 0.649 -0.0407 0.0914 -0.9375 9101TIP3 H192408 4.640 4.521 0.654 -0.1250 0.7016 0.0466 9101TIP3 H292409 4.518 4.588 0.595 0.1661 -1.2473 -3.0073 9102TIP3 OH292410 0.922 8.730 13.156 -0.3364 0.0080 0.8667 9102TIP3 H192411 0.958 8.737 13.068 -1.8398 1.3258 0.2943 9102TIP3 H292412 0.993 8.692 13.208 1.1760 0.7551 -0.5442 9103TIP3 OH292413 0.663 9.008 3.207 -0.2347 0.0791 0.0484 9103TIP3 H192414 0.613 9.044 3.281 2.1901 1.3067 1.1937 9103TIP3 H292415 0.598 9.000 3.137 -2.1954 0.8377 1.6716 9104TIP3 OH292416 1.851 7.121 11.876 0.2161 -0.5755 0.4514 9104TIP3 H192417 1.825 7.176 11.801 0.5864 -1.2644 -0.2025 9104TIP3 H292418 1.865 7.183 11.947 -0.2199 0.0962 -0.0304 9105TIP3 OH292419 7.929 5.111 10.301 0.6372 -0.1162 -0.5025 9105TIP3 H192420 7.863 5.131 10.235 -0.6010 -1.3860 0.2780 9105TIP3 H292421 8.004 5.079 10.252 0.8092 1.6183 -1.4305 9106TIP3 OH292422 11.662 4.645 13.731 0.3178 -0.2135 0.3454 9106TIP3 H192423 11.730 4.651 13.798 0.0217 -0.7727 0.7077 9106TIP3 H292424 11.582 4.676 13.775 0.6198 1.9869 -0.5474 9107TIP3 OH292425 0.423 11.788 1.034 0.8206 -0.1010 0.5083 9107TIP3 H192426 0.460 11.858 1.088 0.0436 -0.1599 1.1498 9107TIP3 H292427 0.340 11.767 1.077 -0.3621 0.5793 -1.3110 9108TIP3 OH292428 2.559 4.384 10.334 0.0592 0.6212 0.4003 9108TIP3 H192429 2.584 4.397 10.426 0.2710 -0.8451 0.5627 9108TIP3 H292430 2.463 4.383 10.335 0.0498 1.2558 0.5024 9109TIP3 OH292431 5.287 9.208 3.034 -0.0710 0.5413 0.0821 9109TIP3 H192432 5.273 9.180 2.943 1.2759 -0.0222 0.0267 9109TIP3 H292433 5.227 9.282 3.045 0.5065 1.3308 -1.6124 9110TIP3 OH292434 6.311 4.566 1.579 -0.0515 0.9050 -0.4746 9110TIP3 H192435 6.296 4.614 1.498 -2.5704 -1.0521 -1.3100 9110TIP3 H292436 6.231 4.578 1.630 -0.6081 -1.8776 -0.5266 9111TIP3 OH292437 11.345 0.640 4.665 0.3189 0.3912 -0.9255 9111TIP3 H192438 11.322 0.572 4.728 -2.0250 -1.0310 -3.1331 9111TIP3 H292439 11.331 0.599 4.579 -0.1221 3.3191 -2.3768 9112TIP3 OH292440 0.169 4.783 3.914 -0.4657 0.0999 0.1580 9112TIP3 H192441 0.099 4.845 3.931 -1.2338 -0.5674 -0.4761 9112TIP3 H292442 0.124 4.704 3.884 0.5920 0.0767 -1.4980 9113TIP3 OH292443 3.578 9.164 3.250 -0.7709 -0.1069 0.4473 9113TIP3 H192444 3.576 9.259 3.257 0.9497 -0.0911 1.4015 9113TIP3 H292445 3.487 9.136 3.258 -1.1941 1.3978 1.1181 9114TIP3 OH292446 11.414 6.810 3.770 0.5834 -0.2080 -0.1805 9114TIP3 H192447 11.421 6.855 3.854 2.4917 -0.4721 -0.1482 9114TIP3 H292448 11.497 6.828 3.726 0.1066 -1.0717 -1.5173 9115TIP3 OH292449 9.837 5.544 4.141 -0.3631 -0.1228 0.1223 9115TIP3 H192450 9.775 5.616 4.127 -1.3314 -0.3850 2.5167 9115TIP3 H292451 9.860 5.514 4.053 0.4320 3.3640 -1.0159 9116TIP3 OH292452 8.723 0.360 13.586 -0.1836 -0.1324 0.0940 9116TIP3 H192453 8.637 0.401 13.595 0.1577 0.7687 -0.6046 9116TIP3 H292454 8.753 0.386 13.500 1.2223 0.3953 0.7227 9117TIP3 OH292455 2.069 2.981 1.878 -0.3639 -0.1710 -0.1517 9117TIP3 H192456 2.090 3.005 1.788 1.2195 -1.2866 -0.1308 9117TIP3 H292457 2.153 2.988 1.925 -1.1301 0.2520 1.2078 9118TIP3 OH292458 11.549 3.116 10.621 -0.0894 0.4970 0.1123 9118TIP3 H192459 11.467 3.120 10.572 0.1969 -0.1667 -0.4394 9118TIP3 H292460 11.611 3.073 10.562 0.3718 0.0322 0.9039 9119TIP3 OH292461 12.098 5.785 1.495 0.6266 -0.5094 -0.1256 9119TIP3 H192462 12.122 5.735 1.417 1.1053 -0.4196 -0.0374 9119TIP3 H292463 12.021 5.739 1.530 1.2118 -1.3534 0.1057 9120TIP3 OH292464 4.116 9.466 3.422 0.7796 0.0179 0.4767 9120TIP3 H192465 4.192 9.433 3.374 1.1459 0.8159 0.4814 9120TIP3 H292466 4.150 9.487 3.509 -0.1058 -2.4231 1.4853 9121TIP3 OH292467 11.106 9.333 4.530 0.8230 0.2854 0.2165 9121TIP3 H192468 11.196 9.324 4.562 1.1121 0.0306 -0.6116 9121TIP3 H292469 11.090 9.252 4.482 0.1897 0.3803 0.2607 9122TIP3 OH292470 6.633 9.999 9.701 -0.0761 -0.2557 -0.0871 9122TIP3 H192471 6.646 10.069 9.637 0.5553 0.1099 0.4303 9122TIP3 H292472 6.647 10.041 9.786 -0.9735 -0.7164 0.3046 9123TIP3 OH292473 8.978 6.094 1.002 -0.1678 0.5020 0.4025 9123TIP3 H192474 8.943 6.157 1.065 1.5915 2.8250 -0.7998 9123TIP3 H292475 8.903 6.070 0.948 -1.0382 0.9416 1.3882 9124TIP3 OH292476 7.039 7.322 11.614 -0.8647 -0.3268 0.5164 9124TIP3 H192477 7.070 7.393 11.670 0.8995 -0.8289 0.2319 9124TIP3 H292478 6.948 7.309 11.641 -0.9954 1.4848 1.1227 9125TIP3 OH292479 9.968 3.832 1.196 0.1063 0.5078 0.5565 9125TIP3 H192480 9.925 3.817 1.112 0.2163 0.1772 0.5591 9125TIP3 H292481 10.044 3.887 1.174 -0.1907 0.9068 0.5226 9126TIP3 OH292482 0.139 5.865 4.093 -0.1970 0.2198 0.7097 9126TIP3 H192483 0.081 5.900 4.160 -1.1267 2.4829 -1.1292 9126TIP3 H292484 0.169 5.942 4.045 0.4672 -1.2781 -1.4355 9127TIP3 OH292485 9.662 5.608 11.807 0.0923 0.2161 -0.0294 9127TIP3 H192486 9.646 5.525 11.852 -0.8350 0.7490 0.6590 9127TIP3 H292487 9.728 5.652 11.861 -0.5290 0.5656 0.4635 9128TIP3 OH292488 2.137 0.728 3.371 -0.2024 0.2838 -0.3442 9128TIP3 H192489 2.206 0.775 3.326 -0.7021 -0.1810 -1.6393 9128TIP3 H292490 2.056 0.767 3.337 -0.6588 -1.9901 -2.0948 9129TIP3 OH292491 10.823 10.984 0.873 -0.8152 -0.2258 0.0338 9129TIP3 H192492 10.803 11.078 0.869 1.3661 0.2635 -0.9087 9129TIP3 H292493 10.830 10.957 0.781 1.5871 -0.5531 0.2692 9130TIP3 OH292494 3.876 2.102 5.158 0.5008 0.0781 0.4564 9130TIP3 H192495 3.914 2.080 5.243 0.1077 -2.1378 0.1254 9130TIP3 H292496 3.904 2.192 5.142 -0.9337 1.2716 3.7423 9131TIP3 OH292497 11.228 2.869 12.793 -0.7495 -0.0196 0.1648 9131TIP3 H192498 11.213 2.945 12.736 0.6146 0.6834 0.6977 9131TIP3 H292499 11.140 2.845 12.823 -1.2197 1.3351 -0.0288 9132TIP3 OH292500 0.880 2.244 12.563 0.1448 -0.5934 0.1066 9132TIP3 H192501 0.817 2.316 12.552 0.4136 -0.2958 0.5178 9132TIP3 H292502 0.937 2.251 12.486 0.0553 -0.4896 0.0489 9133TIP3 OH292503 8.420 9.587 12.061 -0.0806 0.2123 0.0465 9133TIP3 H192504 8.412 9.540 11.978 0.5584 0.6024 -0.2516 9133TIP3 H292505 8.448 9.675 12.035 0.4689 0.2389 0.6939 9134TIP3 OH292506 3.056 7.191 10.489 0.6833 -0.1134 -0.2472 9134TIP3 H192507 2.992 7.241 10.439 1.6261 0.6718 -0.7104 9134TIP3 H292508 3.012 7.168 10.570 -0.9106 -1.4545 -1.4245 9135TIP3 OH292509 1.706 3.178 10.668 0.4326 0.4611 -0.2239 9135TIP3 H192510 1.635 3.115 10.655 -0.8759 1.5859 1.1130 9135TIP3 H292511 1.783 3.124 10.686 -0.3162 -0.7706 -0.6134 9136TIP3 OH292512 4.745 0.858 0.011 0.0386 -0.2102 -0.3075 9136TIP3 H192513 4.819 0.816 0.054 -0.3030 1.3038 1.9441 9136TIP3 H292514 4.784 0.928 14.191 0.3686 -1.2753 -1.5321 9137TIP3 OH292515 1.286 5.273 11.323 -0.4960 -0.3960 -0.1102 9137TIP3 H192516 1.332 5.314 11.249 0.1424 -3.9081 -1.9061 9137TIP3 H292517 1.217 5.335 11.346 -1.6317 0.4063 -4.6593 9138TIP3 OH292518 1.843 3.013 5.323 -0.1650 -0.1969 -0.1379 9138TIP3 H192519 1.770 2.952 5.316 -0.3967 0.0102 0.4072 9138TIP3 H292520 1.831 3.073 5.250 0.1972 -0.9388 -0.8170 9139TIP3 OH292521 4.132 8.842 12.282 -0.5542 -0.5420 0.2303 9139TIP3 H192522 4.158 8.795 12.203 -0.9581 0.6131 -0.6055 9139TIP3 H292523 4.136 8.934 12.258 -2.7979 -0.2119 0.8560 9140TIP3 OH292524 2.325 9.615 4.065 -0.5017 0.1705 0.4103 9140TIP3 H192525 2.384 9.600 3.991 0.7498 2.7565 0.7920 9140TIP3 H292526 2.289 9.528 4.084 2.7831 -1.5023 -0.1859 9141TIP3 OH292527 1.825 4.162 1.187 0.1482 -0.0747 -0.4439 9141TIP3 H192528 1.809 4.222 1.260 -1.2391 0.4688 -1.1672 9141TIP3 H292529 1.855 4.218 1.116 -3.3315 0.2068 -1.8596 9142TIP3 OH292530 5.989 11.069 0.261 -0.5026 0.2158 0.9497 9142TIP3 H192531 5.974 10.982 0.223 -0.3081 0.3581 0.5388 9142TIP3 H292532 5.985 11.129 0.186 -0.0680 0.4981 1.1480 9143TIP3 OH292533 2.596 2.858 3.567 -0.8111 -0.0322 0.0572 9143TIP3 H192534 2.570 2.912 3.492 1.0640 -1.4294 -1.7044 9143TIP3 H292535 2.609 2.771 3.531 5.0538 0.1528 0.7422 9144TIP3 OH292536 10.628 10.782 13.283 0.5666 0.1105 0.1174 9144TIP3 H192537 10.650 10.839 13.209 1.1989 -0.0458 0.1741 9144TIP3 H292538 10.645 10.836 13.360 2.5992 -0.5762 0.2247 9145TIP3 OH292539 2.119 3.031 12.204 -0.2296 -0.1447 -0.3857 9145TIP3 H192540 2.127 2.990 12.117 -2.7690 -1.9780 0.1368 9145TIP3 H292541 2.143 2.961 12.265 1.1031 0.9983 0.4723 9146TIP3 OH292542 9.234 8.164 11.663 0.8140 -0.0444 -0.5961 9146TIP3 H192543 9.227 8.127 11.752 -1.8288 -0.2838 -0.8166 9146TIP3 H292544 9.324 8.146 11.637 0.9124 -2.4706 1.0129 9147TIP3 OH292545 8.455 10.622 0.101 0.1229 -0.0797 -0.2473 9147TIP3 H192546 8.435 10.535 0.065 0.1472 0.1015 -0.7154 9147TIP3 H292547 8.457 10.679 0.024 1.9935 -0.0068 -0.1825 9148TIP3 OH292548 6.938 6.857 13.701 0.7332 -0.0666 -0.5143 9148TIP3 H192549 6.881 6.784 13.725 0.1780 0.3406 -0.5569 9148TIP3 H292550 7.010 6.853 13.764 2.7749 -2.8966 -2.7747 9149TIP3 OH292551 9.996 7.293 3.378 -0.0076 -0.3687 0.4628 9149TIP3 H192552 10.053 7.218 3.358 -0.8069 -0.3291 -2.3596 9149TIP3 H292553 9.908 7.258 3.370 -0.3845 0.7085 -0.2654 9150TIP3 OH292554 4.095 2.570 4.075 -0.0420 -0.0405 0.3325 9150TIP3 H192555 4.015 2.601 4.118 -0.9641 -1.2588 -0.4668 9150TIP3 H292556 4.141 2.521 4.143 -1.1669 -1.3805 0.1657 9151TIP3 OH292557 4.813 2.195 5.814 -0.0440 -0.3705 0.5702 9151TIP3 H192558 4.799 2.285 5.786 -0.0917 0.2517 2.4733 9151TIP3 H292559 4.733 2.149 5.787 -0.5813 0.4534 0.7294 9152TIP3 OH292560 10.737 10.500 3.005 -0.8897 -0.6887 -0.5826 9152TIP3 H192561 10.807 10.524 3.065 0.0971 -0.1774 -1.9081 9152TIP3 H292562 10.713 10.411 3.030 -0.6095 -0.4322 0.6469 9153TIP3 OH292563 5.035 1.616 11.410 -0.1000 0.4771 -0.5538 9153TIP3 H192564 5.020 1.705 11.440 0.4205 0.6857 -0.8933 9153TIP3 H292565 4.961 1.566 11.443 -0.6883 1.1499 -0.8347 9154TIP3 OH292566 8.477 6.650 10.694 -0.7163 -0.3350 -0.0724 9154TIP3 H192567 8.445 6.741 10.693 -1.2496 -0.4933 1.3619 9154TIP3 H292568 8.398 6.597 10.681 -0.3382 -0.6119 -1.4500 9155TIP3 OH292569 3.540 2.929 10.033 0.6492 -0.5228 -0.1724 9155TIP3 H192570 3.446 2.936 10.050 0.3058 -0.1523 -2.0277 9155TIP3 H292571 3.552 2.837 10.009 0.9252 -0.7715 0.8837 9156TIP3 OH292572 8.465 11.374 2.214 0.0278 -0.0864 0.1190 9156TIP3 H192573 8.519 11.324 2.153 -1.1285 1.0578 -1.9355 9156TIP3 H292574 8.376 11.346 2.195 -0.3970 0.6018 1.0119 9157TIP3 OH292575 6.302 5.254 1.909 0.8282 0.0163 -0.3397 9157TIP3 H192576 6.296 5.163 1.941 -1.8109 0.0019 -0.6755 9157TIP3 H292577 6.327 5.304 1.987 -1.4787 -0.5436 0.8472 9158TIP3 OH292578 5.931 1.838 0.929 0.2799 -0.2948 -0.4864 9158TIP3 H192579 5.913 1.908 0.991 -0.9973 0.0323 -1.1964 9158TIP3 H292580 5.926 1.881 0.843 -1.7691 -1.4502 -1.0108 9159TIP3 OH292581 1.516 5.319 3.745 0.4611 -0.3457 -0.0798 9159TIP3 H192582 1.485 5.323 3.836 1.9868 -0.1272 0.4618 9159TIP3 H292583 1.517 5.411 3.716 1.8387 -0.1892 0.3770 9160TIP3 OH292584 0.736 8.204 4.470 -0.7324 -0.1145 0.4817 9160TIP3 H192585 0.698 8.130 4.423 -0.0093 -0.4761 0.4449 9160TIP3 H292586 0.813 8.167 4.513 -0.5683 0.5400 0.7541 9161TIP3 OH292587 10.824 6.870 11.791 -0.8008 0.5694 0.1402 9161TIP3 H192588 10.847 6.958 11.765 -0.4370 1.0871 2.0357 9161TIP3 H292589 10.886 6.848 11.860 -1.8196 -0.5754 0.7396 9162TIP3 OH292590 0.694 0.561 0.279 0.5239 -0.2083 -0.8911 9162TIP3 H192591 0.735 0.512 0.351 -0.1604 1.8417 1.0456 9162TIP3 H292592 0.640 0.627 0.324 0.4878 1.5385 -3.3054 9163TIP3 OH292593 2.135 11.661 0.986 0.0242 -0.7391 0.3105 9163TIP3 H192594 2.106 11.713 1.061 0.1586 -0.8659 0.4501 9163TIP3 H292595 2.089 11.578 0.996 -0.8503 -0.3580 -0.3682 9164TIP3 OH292596 6.649 11.136 11.440 0.1973 0.0552 0.1344 9164TIP3 H192597 6.592 11.074 11.485 -0.1032 1.1950 1.3918 9164TIP3 H292598 6.623 11.130 11.348 -1.2324 -0.2101 0.5243 9165TIP3 OH292599 4.703 11.583 2.797 0.2558 -0.0539 0.1405 9165TIP3 H192600 4.738 11.656 2.745 0.7432 -0.8886 -0.7358 9165TIP3 H292601 4.651 11.626 2.865 0.8781 1.1302 -0.0870 9166TIP3 OH292602 10.182 5.792 0.312 -0.8712 0.1740 0.5820 9166TIP3 H192603 10.247 5.726 0.336 -1.3694 0.0855 1.8151 9166TIP3 H292604 10.232 5.864 0.276 -0.1469 -0.1528 0.9181 9167TIP3 OH292605 8.243 7.237 0.556 -0.2272 0.2244 -0.5239 9167TIP3 H192606 8.169 7.219 0.613 -1.1153 -0.8272 -1.9406 9167TIP3 H292607 8.320 7.221 0.611 -1.0067 -3.0727 -0.1889 9168TIP3 OH292608 10.769 11.083 1.668 -0.1823 -0.0815 0.8545 9168TIP3 H192609 10.783 11.156 1.729 -0.9214 -0.8818 2.0417 9168TIP3 H292610 10.684 11.100 1.629 0.9848 1.2842 -1.2622 9169TIP3 OH292611 0.369 9.137 13.958 -0.7007 -0.4756 -0.2528 9169TIP3 H192612 0.321 9.152 13.876 0.3556 -0.6566 -0.9289 9169TIP3 H292613 0.423 9.060 13.941 -2.1197 -1.9014 1.3978 9170TIP3 OH292614 1.410 1.486 2.997 0.0689 0.1682 0.0723 9170TIP3 H192615 1.401 1.580 3.015 -0.1356 0.2693 -0.5596 9170TIP3 H292616 1.350 1.469 2.925 0.0766 -0.4597 0.2087 9171TIP3 OH292617 6.512 0.199 4.352 -0.8735 0.3521 -0.3400 9171TIP3 H192618 6.489 0.265 4.286 1.4584 1.2421 -0.3474 9171TIP3 H292619 6.595 0.163 4.322 1.1327 1.9045 2.8000 9172TIP3 OH292620 1.387 8.011 1.391 0.6609 -0.1260 -0.2691 9172TIP3 H192621 1.448 7.949 1.352 0.5717 0.7674 -1.9431 9172TIP3 H292622 1.415 8.096 1.358 -1.4714 0.3113 -1.1128 9173TIP3 OH292623 7.926 8.571 9.440 -0.0380 -0.3383 0.2835 9173TIP3 H192624 8.002 8.584 9.383 0.7053 0.0855 1.3370 9173TIP3 H292625 7.851 8.602 9.390 0.7565 1.1321 -0.0159 9174TIP3 OH292626 1.918 11.417 12.496 0.0854 0.3800 0.3233 9174TIP3 H192627 1.839 11.387 12.451 -0.3790 -0.0809 1.4012 9174TIP3 H292628 1.890 11.496 12.544 0.0476 -0.2394 1.3524 9175TIP3 OH292629 4.960 4.313 0.852 0.6307 -0.2458 0.4943 9175TIP3 H192630 4.989 4.361 0.929 2.4320 -0.3991 -0.0462 9175TIP3 H292631 4.894 4.252 0.885 2.4356 -1.3778 2.2239 9176TIP3 OH292632 3.664 8.853 13.936 -0.2664 0.2853 -0.1020 9176TIP3 H192633 3.731 8.837 13.870 -0.4351 0.5850 -0.3497 9176TIP3 H292634 3.586 8.809 13.903 -0.3593 0.4587 -0.1173 9177TIP3 OH292635 3.244 8.395 2.554 -0.0170 -0.0807 0.6670 9177TIP3 H192636 3.275 8.389 2.645 1.2358 0.1891 0.2735 9177TIP3 H292637 3.216 8.486 2.544 0.2840 0.0121 0.6523 9178TIP3 OH292638 1.268 4.491 2.874 -0.3430 -0.2932 -0.0082 9178TIP3 H192639 1.202 4.525 2.935 1.0072 -0.6109 1.7119 9178TIP3 H292640 1.283 4.563 2.812 -1.3120 0.2741 0.4008 9179TIP3 OH292641 9.471 3.884 1.118 0.1307 -0.5654 -0.3480 9179TIP3 H192642 9.500 3.971 1.091 -1.7973 -0.0457 -0.8955 9179TIP3 H292643 9.475 3.887 1.214 -0.4366 0.3328 -0.3374 9180TIP3 OH292644 9.380 10.761 12.088 -0.6459 -0.0199 0.1820 9180TIP3 H192645 9.413 10.677 12.056 1.6417 0.6369 0.6940 9180TIP3 H292646 9.403 10.762 12.180 -2.0164 0.5606 0.5413 9181TIP3 OH292647 4.860 3.534 12.705 -0.5557 0.7629 -0.1889 9181TIP3 H192648 4.803 3.457 12.699 0.2436 0.0051 1.2820 9181TIP3 H292649 4.830 3.580 12.783 0.4649 0.6423 0.2952 9182TIP3 OH292650 6.080 3.524 11.508 -0.0276 0.4820 0.1388 9182TIP3 H192651 6.023 3.556 11.438 0.3034 -0.3022 -0.5092 9182TIP3 H292652 6.089 3.430 11.490 1.9575 0.6763 -0.1522 9183TIP3 OH292653 1.618 0.257 2.138 -0.0859 0.8901 -0.1381 9183TIP3 H192654 1.661 0.234 2.220 0.2155 -0.6012 -0.6786 9183TIP3 H292655 1.535 0.210 2.139 0.1466 0.4330 -0.8926 9184TIP3 OH292656 3.587 5.699 11.175 0.1857 0.2914 0.1511 9184TIP3 H192657 3.671 5.654 11.186 0.3927 0.8387 0.8845 9184TIP3 H292658 3.525 5.629 11.157 0.2686 -0.4642 2.4900 9185TIP3 OH292659 7.229 11.309 2.302 -0.1649 0.3957 -0.5974 9185TIP3 H192660 7.239 11.373 2.232 -0.5505 -0.1248 -1.1393 9185TIP3 H292661 7.161 11.346 2.358 -2.3478 -0.7215 -2.3385 9186TIP3 OH292662 4.262 4.881 11.119 -0.2564 -0.5011 -0.0302 9186TIP3 H192663 4.169 4.900 11.105 -0.1750 0.2611 0.4317 9186TIP3 H292664 4.277 4.799 11.071 -0.9807 -0.2309 -0.7378 9187TIP3 OH292665 6.718 4.523 12.442 0.1061 -0.2407 -0.7136 9187TIP3 H192666 6.724 4.445 12.386 -0.2556 -1.4574 0.8712 9187TIP3 H292667 6.798 4.522 12.494 -0.1488 0.1306 -0.3078 9188TIP3 OH292668 7.848 4.485 13.046 0.5500 0.3394 -0.1259 9188TIP3 H192669 7.893 4.569 13.043 1.1611 0.0518 0.6117 9188TIP3 H292670 7.918 4.419 13.042 -0.0128 -0.2243 -2.9251 9189TIP3 OH292671 8.490 10.277 3.983 -0.1456 0.0974 0.0130 9189TIP3 H192672 8.522 10.300 4.070 0.3505 0.6699 -0.3169 9189TIP3 H292673 8.418 10.216 3.999 1.4817 -1.7111 0.7538 9190TIP3 OH292674 4.100 8.325 1.352 -0.1312 -0.0412 0.1324 9190TIP3 H192675 4.093 8.378 1.273 0.9272 0.7604 0.5482 9190TIP3 H292676 4.138 8.384 1.417 0.3595 -1.0879 0.8285 9191TIP3 OH292677 6.533 2.025 2.603 0.1667 0.1595 -0.4077 9191TIP3 H192678 6.607 2.054 2.549 0.3217 0.6135 0.0469 9191TIP3 H292679 6.467 2.094 2.594 -0.4671 -0.5321 -1.3042 9192TIP3 OH292680 7.064 11.637 3.934 0.1998 0.3726 0.4286 9192TIP3 H192681 6.988 11.681 3.896 0.2271 -0.0795 -0.1618 9192TIP3 H292682 7.137 11.660 3.877 0.4367 0.5095 0.7863 9193TIP3 OH292683 3.508 1.205 13.543 0.2987 -0.2848 0.1834 9193TIP3 H192684 3.489 1.270 13.610 -1.4860 -1.2929 0.7304 9193TIP3 H292685 3.424 1.193 13.497 1.1472 -0.5984 -1.3520 9194TIP3 OH292686 12.196 1.956 3.499 0.2572 -0.3757 0.0773 9194TIP3 H192687 0.015 2.003 3.476 0.3164 -0.9109 -0.8764 9194TIP3 H292688 12.193 1.958 3.595 1.5421 -0.5661 0.1357 9195TIP3 OH292689 5.348 3.136 3.178 -0.5213 -0.1619 -0.4202 9195TIP3 H192690 5.431 3.170 3.145 -0.2834 0.4640 0.7850 9195TIP3 H292691 5.282 3.167 3.115 0.2056 -1.2392 -1.7652 9196TIP3 OH292692 3.425 12.011 2.945 0.1520 -0.2995 -0.3854 9196TIP3 H192693 3.482 11.935 2.957 -0.6475 -0.9934 -0.8413 9196TIP3 H292694 3.405 12.041 3.033 2.3145 0.8374 -0.1957 9197TIP3 OH292695 8.771 10.249 9.714 0.1794 -0.5247 0.1964 9197TIP3 H192696 8.823 10.241 9.634 -0.2156 1.1840 -0.2839 9197TIP3 H292697 8.804 10.330 9.755 0.1719 -1.2230 1.6168 9198TIP3 OH292698 1.605 2.244 10.681 -0.0592 0.7192 -0.0545 9198TIP3 H192699 1.582 2.152 10.694 -0.3201 0.4656 -1.9888 9198TIP3 H292700 1.642 2.247 10.593 -1.5807 2.7178 -0.7124 9199TIP3 OH292701 6.979 9.575 0.255 0.2092 0.2436 0.0054 9199TIP3 H192702 7.010 9.574 0.164 2.0380 1.5625 0.5644 9199TIP3 H292703 6.894 9.530 0.251 -1.2145 2.7346 -2.8699 9200TIP3 OH292704 12.143 9.373 9.877 -0.2523 0.0874 -0.5419 9200TIP3 H192705 12.097 9.425 9.943 -0.8981 -0.8154 -0.2611 9200TIP3 H292706 12.083 9.301 9.857 1.2038 -1.3621 0.1326 9201TIP3 OH292707 4.499 3.421 13.709 0.3994 -0.3724 -0.1320 9201TIP3 H192708 4.436 3.483 13.746 -1.3876 -1.3626 -1.3415 9201TIP3 H292709 4.454 3.336 13.713 2.0544 -1.2946 -0.1746 9202TIP3 OH292710 5.634 4.580 11.661 0.1825 0.1615 0.1079 9202TIP3 H192711 5.539 4.586 11.649 0.2398 -0.3122 -0.6687 9202TIP3 H292712 5.646 4.506 11.721 0.0815 -0.0583 -0.1420 9203TIP3 OH292713 7.359 7.209 10.311 0.1143 -0.1059 0.2835 9203TIP3 H192714 7.360 7.293 10.266 0.7303 -0.0669 0.3505 9203TIP3 H292715 7.268 7.194 10.333 0.2993 2.0795 3.1387 9204TIP3 OH292716 2.965 0.262 12.200 0.1693 -0.3582 -0.2831 9204TIP3 H192717 2.961 0.334 12.262 1.1508 -0.1803 -0.4131 9204TIP3 H292718 3.005 0.190 12.250 1.4104 -0.0692 -0.8143 9205TIP3 OH292719 8.534 5.464 2.710 -0.0852 0.5623 -0.5166 9205TIP3 H192720 8.531 5.376 2.748 0.9791 -0.3357 -2.4016 9205TIP3 H292721 8.443 5.486 2.692 -0.3421 -0.1910 -0.1483 9206TIP3 OH292722 7.711 7.964 3.302 0.5784 0.6131 -0.0939 9206TIP3 H192723 7.788 7.997 3.348 -0.8600 0.8844 2.2842 9206TIP3 H292724 7.642 8.028 3.322 -0.9940 -1.1293 0.3235 9207TIP3 OH292725 2.390 3.776 0.330 -0.5994 0.1422 0.3940 9207TIP3 H192726 2.377 3.704 0.391 -1.6162 1.5016 1.8884 9207TIP3 H292727 2.305 3.821 0.327 0.2773 1.9125 0.4149 9208TIP3 OH292728 3.411 9.734 4.880 -0.7469 0.0575 -0.3928 9208TIP3 H192729 3.415 9.730 4.976 -2.0849 0.0683 -0.3228 9208TIP3 H292730 3.357 9.659 4.855 0.3429 -0.4756 -1.2158 9209TIP3 OH292731 8.354 8.445 11.158 0.0386 -0.1078 -0.1516 9209TIP3 H192732 8.410 8.511 11.198 0.0018 -0.7424 0.9974 9209TIP3 H292733 8.325 8.391 11.232 2.5345 -3.3240 -1.3011 9210TIP3 OH292734 7.536 9.521 13.437 0.3152 0.2380 -0.0174 9210TIP3 H192735 7.576 9.457 13.379 -0.7406 0.4086 -0.9759 9210TIP3 H292736 7.530 9.601 13.384 -0.3131 0.5089 0.4495 9211TIP3 OH292737 1.882 7.753 1.090 -0.5362 -0.5998 0.0362 9211TIP3 H192738 1.891 7.731 0.997 -0.3140 -0.3823 0.0083 9211TIP3 H292739 1.829 7.832 1.091 -2.0171 -1.5508 0.1716 9212TIP3 OH292740 8.756 9.733 14.231 0.0638 0.4133 0.1911 9212TIP3 H192741 8.691 9.802 14.223 0.7886 1.0937 0.1273 9212TIP3 H292742 8.710 9.661 0.042 -1.3647 0.0532 -1.7780 9213TIP3 OH292743 5.479 3.573 10.034 0.3300 0.2573 0.0740 9213TIP3 H192744 5.480 3.515 10.110 0.5270 0.1790 0.0123 9213TIP3 H292745 5.555 3.545 9.982 -0.2873 -0.2635 -0.5718 9214TIP3 OH292746 0.605 3.230 9.632 -0.0518 -0.1935 0.2689 9214TIP3 H192747 0.560 3.233 9.548 -1.9177 -1.1996 1.1622 9214TIP3 H292748 0.659 3.309 9.633 -3.6794 2.5456 0.0697 9215TIP3 OH292749 5.209 6.128 10.630 0.4978 0.8571 0.3902 9215TIP3 H192750 5.134 6.115 10.572 -0.2167 -0.0030 1.4514 9215TIP3 H292751 5.171 6.161 10.711 1.4707 2.0082 0.3994 9216TIP3 OH292752 6.010 1.074 1.424 0.0606 -0.7439 0.0333 9216TIP3 H192753 6.066 1.090 1.349 -0.5799 -0.6653 -0.4304 9216TIP3 H292754 6.010 1.156 1.473 1.0027 -0.9984 0.4792 9217TIP3 OH292755 11.819 6.528 0.019 0.1486 -0.5559 0.8213 9217TIP3 H192756 11.784 6.460 0.077 -1.0240 -1.3329 -0.7373 9217TIP3 H292757 11.858 6.479 14.180 -3.0876 0.2753 -1.7370 9218TIP3 OH292758 6.313 10.639 11.957 -0.0900 -0.1892 0.0903 9218TIP3 H192759 6.221 10.647 11.981 -0.1149 -0.6074 0.1508 9218TIP3 H292760 6.352 10.723 11.983 -0.0293 -0.7454 2.0029 9219TIP3 OH292761 6.611 2.549 9.506 -0.3407 -0.5591 0.4208 9219TIP3 H192762 6.645 2.620 9.561 -0.9557 1.4330 -1.6111 9219TIP3 H292763 6.679 2.483 9.507 0.8178 0.5951 1.4430 9220TIP3 OH292764 1.420 8.648 4.319 -0.7638 0.2298 0.4537 9220TIP3 H192765 1.425 8.711 4.391 -0.1988 -0.8000 1.3466 9220TIP3 H292766 1.342 8.597 4.338 0.1039 -0.9019 1.0855 9221TIP3 OH292767 11.388 6.515 0.358 -0.3660 -0.5069 -0.7316 9221TIP3 H192768 11.380 6.610 0.345 0.3424 -0.5585 -1.6603 9221TIP3 H292769 11.410 6.506 0.451 0.1580 0.2837 -0.7642 9222TIP3 OH292770 1.797 10.791 14.146 0.0643 -0.1397 0.0234 9222TIP3 H192771 1.842 10.874 14.133 -1.2154 0.5754 0.0418 9222TIP3 H292772 1.704 10.811 14.134 -0.4100 -1.2518 1.4570 9223TIP3 OH292773 0.046 0.492 1.294 0.2910 0.3464 0.1361 9223TIP3 H192774 0.087 0.573 1.262 -0.7657 0.3932 -1.2074 9223TIP3 H292775 0.118 0.442 1.332 1.1648 1.4288 -0.0398 9224TIP3 OH292776 3.786 0.520 13.863 -0.1878 0.0711 0.5313 9224TIP3 H192777 3.735 0.455 13.815 0.5786 -0.6977 0.7434 9224TIP3 H292778 3.750 0.604 13.834 -0.0207 -0.3834 -1.1032 9225TIP3 OH292779 4.882 3.521 2.418 -0.0587 0.0807 0.6467 9225TIP3 H192780 4.862 3.495 2.328 0.8190 1.3259 0.0575 9225TIP3 H292781 4.952 3.461 2.445 1.1447 1.0126 -0.2849 9226TIP3 OH292782 0.337 2.405 6.126 -0.2003 0.1078 -0.2112 9226TIP3 H192783 0.349 2.403 6.031 1.4118 -1.8685 -0.0329 9226TIP3 H292784 0.412 2.455 6.158 0.3948 -0.9646 0.1162 9227TIP3 OH292785 11.200 10.530 11.987 0.7244 0.0966 -0.2617 9227TIP3 H192786 11.115 10.511 12.027 1.4274 -1.7532 0.4664 9227TIP3 H292787 11.256 10.556 12.060 1.0178 0.4699 -0.6125 9228TIP3 OH292788 9.554 4.421 2.665 -0.3812 0.0075 -0.1122 9228TIP3 H192789 9.603 4.427 2.747 0.9956 1.9995 -0.9944 9228TIP3 H292790 9.465 4.447 2.688 -0.4824 -1.2347 1.0498 9229TIP3 OH292791 7.080 7.563 11.762 0.4202 0.3281 0.2267 9229TIP3 H192792 7.039 7.548 11.847 -1.4522 -0.5299 -0.7647 9229TIP3 H292793 7.110 7.654 11.765 -1.0681 0.8241 1.2293 9230TIP3 OH292794 6.444 6.603 11.270 0.1938 -0.3773 0.3310 9230TIP3 H192795 6.395 6.547 11.209 0.1771 -1.9195 1.6830 9230TIP3 H292796 6.516 6.548 11.301 -0.2424 0.0591 2.2565 9231TIP3 OH292797 4.382 7.738 2.029 -0.0054 -0.0257 -0.3196 9231TIP3 H192798 4.317 7.803 2.054 0.6328 0.9557 -1.1126 9231TIP3 H292799 4.336 7.655 2.032 -1.6530 0.7572 -1.9791 9232TIP3 OH292800 5.568 11.172 3.842 0.1736 0.0298 -0.0101 9232TIP3 H192801 5.573 11.262 3.873 1.0899 -0.4821 1.4517 9232TIP3 H292802 5.515 11.176 3.763 -0.7514 1.6820 0.6584 9233TIP3 OH292803 10.727 4.120 11.552 -0.4598 -0.9979 -0.4287 9233TIP3 H192804 10.654 4.170 11.589 -1.4140 -3.4184 1.1940 9233TIP3 H292805 10.779 4.185 11.505 -1.7382 1.4389 1.3132 9234TIP3 OH292806 1.787 7.542 11.162 0.0058 0.4950 -0.8082 9234TIP3 H192807 1.718 7.560 11.226 0.1080 -0.5335 -0.3976 9234TIP3 H292808 1.856 7.499 11.212 -1.0642 -2.9730 -2.0139 9235TIP3 OH292809 5.009 0.973 4.284 -0.1046 -0.5916 -0.3150 9235TIP3 H192810 4.993 1.055 4.237 0.2255 -0.6116 -0.4704 9235TIP3 H292811 5.103 0.976 4.304 -0.3380 -0.3617 0.7653 9236TIP3 OH292812 10.253 8.153 1.192 -0.2382 0.0167 -0.3579 9236TIP3 H192813 10.257 8.059 1.174 -0.4480 0.1241 -1.0030 9236TIP3 H292814 10.302 8.164 1.273 -2.3704 -1.0116 1.1719 9237TIP3 OH292815 8.896 11.618 3.695 0.2385 0.1927 0.1620 9237TIP3 H192816 8.826 11.623 3.630 -1.4377 0.1359 1.8590 9237TIP3 H292817 8.925 11.708 3.707 -0.5887 0.4257 0.4879 9238TIP3 OH292818 6.313 4.686 3.865 0.0799 0.3813 0.3096 9238TIP3 H192819 6.371 4.686 3.941 -0.6828 0.0592 0.9079 9238TIP3 H292820 6.295 4.778 3.848 2.1582 0.6072 -0.9945 9239TIP3 OH292821 9.615 10.475 4.959 0.3613 -0.1286 0.0803 9239TIP3 H192822 9.582 10.463 5.048 -0.4223 -0.5164 -0.2509 9239TIP3 H292823 9.644 10.566 4.956 -0.0550 0.0235 0.5922 9240TIP3 OH292824 6.000 4.354 3.491 -0.4650 0.1532 0.6249 9240TIP3 H192825 6.073 4.299 3.462 -0.5743 0.5047 -0.3482 9240TIP3 H292826 5.942 4.359 3.415 -1.6470 -0.3380 1.4639 9241TIP3 OH292827 5.419 11.163 12.772 0.0044 -0.4757 0.3484 9241TIP3 H192828 5.391 11.227 12.837 2.0537 0.5320 0.3429 9241TIP3 H292829 5.348 11.099 12.768 -1.0288 0.4822 2.1500 9242TIP3 OH292830 2.969 4.361 13.028 -0.1139 -0.0763 0.3863 9242TIP3 H192831 2.957 4.289 12.966 0.6603 -1.2700 1.5533 9242TIP3 H292832 3.062 4.382 13.021 -0.3494 0.8969 -0.0017 9243TIP3 OH292833 8.567 10.264 9.501 0.8852 0.1405 -0.0012 9243TIP3 H192834 8.624 10.288 9.574 -0.1238 -1.6798 1.4623 9243TIP3 H292835 8.479 10.288 9.530 0.5850 0.5352 -1.1567 9244TIP3 OH292836 1.880 1.881 10.045 -0.2538 0.0572 -0.2628 9244TIP3 H192837 1.855 1.971 10.064 0.5800 0.6408 -1.7322 9244TIP3 H292838 1.808 1.828 10.079 -1.5437 1.3923 -0.8018 9245TIP3 OH292839 3.250 6.712 12.034 -0.3801 0.3369 -0.3193 9245TIP3 H192840 3.286 6.798 12.014 -0.1878 0.2950 -0.1526 9245TIP3 H292841 3.162 6.731 12.067 -0.2283 0.4885 -0.0008 9246TIP3 OH292842 1.983 8.288 0.718 0.2940 0.0485 0.2536 9246TIP3 H192843 1.997 8.375 0.680 1.7866 0.9397 2.6196 9246TIP3 H292844 1.992 8.228 0.644 -1.3298 1.8924 -1.5459 9247TIP3 OH292845 2.482 4.981 10.834 -0.3300 0.3996 -0.2871 9247TIP3 H192846 2.555 5.007 10.778 0.9035 -0.4981 0.8518 9247TIP3 H292847 2.480 5.045 10.905 -0.0772 -0.0675 0.1533 9248TIP3 OH292848 7.863 8.958 12.802 0.7671 -0.0305 -0.1954 9248TIP3 H192849 7.881 8.876 12.848 3.3839 -0.5633 -1.9606 9248TIP3 H292850 7.857 9.024 12.871 2.8336 -1.0622 1.0596 9249TIP3 OH292851 4.778 0.008 11.169 -0.2828 0.3788 -0.9356 9249TIP3 H192852 4.842 12.238 11.105 0.3961 -2.1485 0.8297 9249TIP3 H292853 4.695 12.232 11.140 -0.4630 1.3740 -1.7235 9250TIP3 OH292854 4.764 9.179 9.818 0.4924 -0.2402 -0.1531 9250TIP3 H192855 4.759 9.195 9.724 -1.7108 -1.2850 -0.2715 9250TIP3 H292856 4.796 9.090 9.826 0.5918 -0.1836 0.0752 9251TIP3 OH292857 5.255 2.696 10.455 0.2092 0.3430 0.3052 9251TIP3 H192858 5.207 2.663 10.532 -1.1386 -1.6525 -1.2723 9251TIP3 H292859 5.186 2.720 10.393 1.2643 0.6378 -0.7784 9252TIP3 OH292860 3.558 7.980 13.833 -0.4938 -0.1253 0.1114 9252TIP3 H192861 3.480 7.941 13.871 0.0656 -0.3987 1.0296 9252TIP3 H292862 3.591 8.039 13.900 0.4412 -0.5027 0.0131 9253TIP3 OH292863 1.021 8.727 12.260 -0.2363 0.1377 -0.4312 9253TIP3 H192864 0.976 8.730 12.345 1.9078 1.3959 0.7426 9253TIP3 H292865 1.011 8.815 12.224 0.7501 0.2659 -0.4190 9254TIP3 OH292866 5.661 7.512 9.805 -0.3764 0.3773 -0.6062 9254TIP3 H192867 5.586 7.569 9.788 -1.3007 -0.3369 0.8681 9254TIP3 H292868 5.714 7.560 9.869 -0.3478 0.2587 -0.5406 9255TIP3 OH292869 1.139 5.051 11.297 -0.3019 -0.1178 0.5724 9255TIP3 H192870 1.151 5.014 11.384 0.3926 -0.0343 0.5119 9255TIP3 H292871 1.207 5.117 11.288 -0.6846 0.2353 0.1570 9256TIP3 OH292872 5.985 10.082 1.302 0.0374 -0.5130 -0.3328 9256TIP3 H192873 5.895 10.114 1.309 0.9384 1.7812 2.4119 9256TIP3 H292874 6.038 10.161 1.293 1.9522 -1.6212 0.5924 9257TIP3 OH292875 10.769 1.791 1.455 -0.3895 -0.1928 -0.0976 9257TIP3 H192876 10.852 1.813 1.498 -0.5513 -0.3826 0.3135 9257TIP3 H292877 10.784 1.813 1.363 0.7435 -1.9256 -0.3758 9258TIP3 OH292878 9.603 8.283 13.049 0.9571 -0.1702 -0.3155 9258TIP3 H192879 9.553 8.282 13.131 -0.1802 -0.3655 -0.9951 9258TIP3 H292880 9.600 8.374 13.020 1.0381 -0.1756 -0.3433 9259TIP3 OH292881 4.174 2.144 9.524 0.5891 -0.3210 0.1183 9259TIP3 H192882 4.119 2.159 9.601 0.1941 0.7024 -0.3291 9259TIP3 H292883 4.156 2.054 9.497 -0.4769 -0.1692 0.2964 9260TIP3 OH292884 5.312 11.727 9.955 -0.0240 -0.6711 -0.3876 9260TIP3 H192885 5.387 11.711 9.898 1.2421 -1.4188 1.4052 9260TIP3 H292886 5.237 11.691 9.907 0.9272 -0.9253 -1.7242 9261TIP3 OH292887 8.143 1.390 12.658 0.1336 0.2843 0.1569 9261TIP3 H192888 8.227 1.400 12.704 0.2562 1.4859 -0.2952 9261TIP3 H292889 8.154 1.312 12.604 -0.4192 -1.9263 2.9935 9262TIP3 OH292890 9.952 2.345 9.876 0.9275 -0.2126 0.0032 9262TIP3 H192891 9.871 2.374 9.835 0.5292 -0.7011 0.4174 9262TIP3 H292892 9.993 2.425 9.909 1.5371 0.2720 -1.7848 9263TIP3 OH292893 0.779 8.309 11.903 -0.9234 -0.0735 -0.1751 9263TIP3 H192894 0.804 8.354 11.984 -2.1444 -0.2187 0.3118 9263TIP3 H292895 0.712 8.365 11.864 -0.7299 -0.2756 -0.8063 9264TIP3 OH292896 1.166 1.450 12.620 -0.0775 -0.4578 -0.3582 9264TIP3 H192897 1.116 1.418 12.545 -1.2865 -1.0714 0.6804 9264TIP3 H292898 1.134 1.539 12.634 -1.1248 -0.9370 0.4638 9265TIP3 OH292899 10.928 9.310 10.070 -0.0366 0.2999 -0.4413 9265TIP3 H192900 10.870 9.328 10.144 0.9844 -1.1689 0.7868 9265TIP3 H292901 10.976 9.391 10.057 -1.4193 1.1233 -0.6460 9266TIP3 OH292902 12.209 1.383 5.261 -0.5048 0.1122 0.0790 9266TIP3 H192903 12.155 1.458 5.288 -0.6674 0.1020 -0.2146 9266TIP3 H292904 0.034 1.403 5.297 -0.3769 0.7798 -0.5795 9267TIP3 OH292905 7.707 11.969 13.578 -0.0618 0.2315 -0.4135 9267TIP3 H192906 7.782 12.028 13.591 0.5448 -0.5537 -0.2463 9267TIP3 H292907 7.672 11.992 13.492 0.4587 0.5249 -0.5491 9268TIP3 OH292908 9.317 3.069 4.439 -0.4876 0.8028 -0.2853 9268TIP3 H192909 9.305 3.016 4.360 1.2618 0.3933 -0.3127 9268TIP3 H292910 9.263 3.147 4.424 -0.7977 0.3763 -1.5409 9269TIP3 OH292911 4.467 0.275 0.213 0.3124 0.1857 -0.2217 9269TIP3 H192912 4.472 0.355 0.264 -2.3865 0.0326 0.4119 9269TIP3 H292913 4.507 0.208 0.269 2.7306 1.0095 -0.8204 9270TIP3 OH292914 3.426 12.155 11.001 0.2205 0.6263 0.2896 9270TIP3 H192915 3.457 12.067 11.023 1.4888 0.8886 -0.3229 9270TIP3 H292916 3.344 12.141 10.955 0.6472 -0.2936 -0.2204 9271TIP3 OH292917 11.426 8.569 10.685 0.1777 -0.1969 -0.0479 9271TIP3 H192918 11.385 8.499 10.634 -0.6921 0.8430 -0.8188 9271TIP3 H292919 11.520 8.560 10.667 -0.0665 -0.1723 -1.4459 9272TIP3 OH292920 12.203 4.688 10.061 0.2955 0.1177 -0.0924 9272TIP3 H192921 12.209 4.703 10.156 0.2144 3.3668 -0.4739 9272TIP3 H292922 12.113 4.659 10.047 -0.0821 0.8343 0.7347 9273TIP3 OH292923 10.245 5.330 13.154 0.5471 0.1825 -0.2857 9273TIP3 H192924 10.180 5.365 13.215 1.1508 0.5738 0.1590 9273TIP3 H292925 10.310 5.289 13.211 0.4622 -0.6007 -0.7477 9274TIP3 OH292926 3.396 3.128 11.337 -0.5078 0.1950 0.4116 9274TIP3 H192927 3.334 3.055 11.338 -0.0756 -0.1749 0.6004 9274TIP3 H292928 3.343 3.205 11.354 -0.6716 -0.3097 2.4544 9275TIP3 OH292929 5.025 9.122 3.619 -0.1585 0.4540 0.2360 9275TIP3 H192930 5.062 9.147 3.534 1.4589 -0.7026 0.5321 9275TIP3 H292931 4.951 9.066 3.597 0.8317 -0.6482 -0.4794 9276TIP3 OH292932 2.193 1.663 12.701 -0.0013 -0.3704 -0.1796 9276TIP3 H192933 2.162 1.703 12.782 0.1065 -0.8211 0.0843 9276TIP3 H292934 2.115 1.660 12.644 -0.2113 -0.5894 0.1187 9277TIP3 OH292935 11.351 2.725 0.971 0.4678 0.4053 0.7513 9277TIP3 H192936 11.308 2.667 1.033 0.5624 -1.0287 -0.4703 9277TIP3 H292937 11.385 2.797 1.025 -0.5761 -0.1176 2.1573 9278TIP3 OH292938 10.713 10.557 10.842 0.6680 -0.0731 -0.2757 9278TIP3 H192939 10.795 10.603 10.822 0.0904 1.2405 0.2420 9278TIP3 H292940 10.721 10.535 10.935 0.7964 -0.7362 -0.4400 9279TIP3 OH292941 2.653 2.098 13.534 -0.1476 0.0158 -0.1311 9279TIP3 H192942 2.566 2.099 13.495 -0.5189 -0.1193 0.6788 9279TIP3 H292943 2.700 2.169 13.491 0.0398 -1.2308 -2.1122 9280TIP3 OH292944 6.825 1.689 1.448 0.0434 0.9040 0.2589 9280TIP3 H192945 6.885 1.763 1.442 -1.1596 1.9083 0.3547 9280TIP3 H292946 6.738 1.726 1.433 -0.6676 -0.3472 1.0651 9281TIP3 OH292947 6.672 4.806 3.628 0.2526 0.0503 0.1753 9281TIP3 H192948 6.709 4.761 3.552 -3.0379 -0.9282 -1.0068 9281TIP3 H292949 6.640 4.889 3.593 1.4456 1.0000 1.2268 9282TIP3 OH292950 5.745 4.516 13.338 0.1222 0.7398 0.2516 9282TIP3 H192951 5.743 4.466 13.256 0.0440 1.3325 -0.1127 9282TIP3 H292952 5.835 4.547 13.345 0.1894 0.4967 0.5164 9283TIP3 OH292953 6.673 5.594 3.566 -0.3810 -0.1828 -0.1710 9283TIP3 H192954 6.744 5.655 3.547 -0.1729 0.1706 1.5649 9283TIP3 H292955 6.601 5.623 3.510 -0.6304 2.3423 1.3002 9284TIP3 OH292956 1.148 5.807 12.103 -0.2846 -0.3135 0.2162 9284TIP3 H192957 1.110 5.843 12.023 -0.9809 0.0030 0.6758 9284TIP3 H292958 1.183 5.722 12.077 -0.5418 -0.2319 -0.4183 9285TIP3 OH292959 8.625 9.426 9.470 0.2381 -0.1954 -0.2381 9285TIP3 H192960 8.716 9.440 9.443 0.4172 -0.1891 0.3616 9285TIP3 H292961 8.579 9.504 9.440 -0.3040 -1.6138 -3.6570 9286TIP3 OH292962 2.154 3.868 2.856 0.0328 0.2156 0.2163 9286TIP3 H192963 2.136 3.847 2.765 -0.3005 2.1614 -0.2084 9286TIP3 H292964 2.176 3.784 2.896 1.8722 -0.4699 -2.0220 9287TIP3 OH292965 9.977 7.438 9.816 0.8522 0.4088 -0.0233 9287TIP3 H192966 9.996 7.457 9.908 1.9427 0.8579 -0.3342 9287TIP3 H292967 10.020 7.355 9.799 2.0300 1.0956 -0.5406 9288TIP3 OH292968 3.135 10.519 12.074 -0.1941 0.1140 -0.0561 9288TIP3 H192969 3.172 10.538 12.160 -0.8480 1.1995 -0.0079 9288TIP3 H292970 3.103 10.603 12.042 0.0140 -0.2768 -1.3594 9289TIP3 OH292971 9.948 6.377 3.216 -0.0336 0.4194 -0.3504 9289TIP3 H192972 9.976 6.452 3.269 0.5911 -0.1062 0.0892 9289TIP3 H292973 9.935 6.413 3.129 1.9142 0.7528 -0.5592 9290TIP3 OH292974 5.214 10.753 10.348 0.3338 -0.6985 0.4789 9290TIP3 H192975 5.136 10.738 10.295 0.5572 0.0732 -0.0850 9290TIP3 H292976 5.180 10.779 10.434 -0.0389 -0.2027 0.1882 9291TIP3 OH292977 4.195 7.978 13.279 -0.3622 0.2216 0.4904 9291TIP3 H192978 4.175 8.052 13.336 -2.5745 -1.4366 2.0402 9291TIP3 H292979 4.120 7.919 13.289 0.4703 -1.4308 -2.0499 9292TIP3 OH292980 9.710 8.495 3.100 -0.0438 0.3437 -0.3837 9292TIP3 H192981 9.617 8.512 3.087 0.0560 1.4064 0.1274 9292TIP3 H292982 9.752 8.579 3.080 0.6998 0.1747 0.4169 9293TIP3 OH292983 2.097 4.874 1.453 0.5217 0.4562 0.4824 9293TIP3 H192984 2.040 4.927 1.397 1.7323 1.0139 -0.2634 9293TIP3 H292985 2.175 4.859 1.399 1.0058 -0.4261 1.4183 9294TIP3 OH292986 5.152 6.067 4.408 -0.7027 0.3191 0.6179 9294TIP3 H192987 5.123 6.153 4.379 0.8096 0.9712 0.9634 9294TIP3 H292988 5.245 6.065 4.387 -1.1997 -2.3886 -2.1874 9295TIP3 OH292989 3.221 7.404 10.665 0.7446 0.0143 0.4791 9295TIP3 H192990 3.199 7.498 10.666 0.6110 0.0368 -1.3087 9295TIP3 H292991 3.139 7.361 10.640 0.9731 -0.5191 0.6476 9296TIP3 OH292992 6.386 1.118 13.097 -0.2178 0.3297 0.1174 9296TIP3 H192993 6.374 1.068 13.178 -1.0176 0.0649 -0.1499 9296TIP3 H292994 6.309 1.096 13.044 0.8662 -0.3928 -1.1934 9297TIP3 OH292995 4.050 5.132 14.224 0.3874 0.5837 -0.0295 9297TIP3 H192996 4.115 5.169 14.165 -0.6829 0.4520 -1.3338 9297TIP3 H292997 4.063 5.037 14.219 2.4482 0.6224 2.5212 9298TIP3 OH292998 9.525 6.702 1.861 -0.6240 -0.1983 0.3209 9298TIP3 H192999 9.469 6.738 1.930 -0.7533 -1.0877 0.6917 9298TIP3 H293000 9.472 6.708 1.782 -1.1343 -0.7302 0.6110 9299TIP3 OH293001 6.365 0.981 13.334 -0.8176 0.1987 -0.3809 9299TIP3 H193002 6.388 0.890 13.314 4.0939 1.1653 -0.4673 9299TIP3 H293003 6.380 0.989 13.428 -1.5230 0.9038 -0.3207 9300TIP3 OH293004 4.210 12.007 14.059 0.1190 -0.3683 0.2409 9300TIP3 H193005 4.158 12.082 14.088 0.2836 0.2955 -1.0953 9300TIP3 H293006 4.150 11.932 14.063 0.0521 -0.2564 1.9201 9301TIP3 OH293007 6.837 9.565 2.929 -0.1102 0.0195 0.3563 9301TIP3 H193008 6.884 9.647 2.948 -0.1973 0.9384 -2.8039 9301TIP3 H293009 6.863 9.543 2.839 -2.7927 -1.4852 -0.1597 9302TIP3 OH293010 1.201 4.859 2.145 -0.2292 -0.8070 -0.7363 9302TIP3 H193011 1.257 4.908 2.205 0.5806 0.8611 -2.7575 9302TIP3 H293012 1.146 4.806 2.203 0.4165 0.7787 1.4814 9303TIP3 OH293013 7.237 9.194 13.426 -0.0856 0.3694 0.3539 9303TIP3 H193014 7.220 9.100 13.421 1.6873 -0.0961 1.6430 9303TIP3 H293015 7.318 9.206 13.376 -0.5610 1.3114 -0.2082 9304TIP3 OH293016 5.606 9.802 5.199 0.1808 -0.0641 -0.5117 9304TIP3 H193017 5.606 9.804 5.295 2.0470 0.0627 -0.4739 9304TIP3 H293018 5.514 9.789 5.175 -0.0431 -2.7719 1.3516 9305TIP3 OH293019 6.349 9.274 10.803 -0.5181 0.7359 0.2567 9305TIP3 H193020 6.433 9.287 10.760 -0.8426 0.2042 -0.5745 9305TIP3 H293021 6.284 9.282 10.732 -1.1309 0.7229 0.8054 9306TIP3 OH293022 11.811 9.341 4.382 0.0450 -0.0503 0.5732 9306TIP3 H193023 11.807 9.419 4.327 -0.0699 0.1938 0.9191 9306TIP3 H293024 11.900 9.308 4.371 -0.2097 -0.4393 -0.3406 9307TIP3 OH293025 11.696 5.510 5.559 1.1080 -0.3008 -0.6126 9307TIP3 H193026 11.605 5.527 5.537 0.2547 -1.2924 1.8140 9307TIP3 H293027 11.746 5.576 5.510 -1.0984 2.0341 0.0989 9308TIP3 OH293028 4.158 3.348 1.054 -1.0113 0.3706 -0.0675 9308TIP3 H193029 4.176 3.441 1.039 -0.8558 0.4392 0.5062 9308TIP3 H293030 4.063 3.339 1.041 -0.8620 0.3841 -1.2308 9309TIP3 OH293031 7.608 10.641 4.876 -0.4293 -0.0480 -0.4380 9309TIP3 H193032 7.627 10.727 4.915 -1.8461 0.7729 -1.4747 9309TIP3 H293033 7.688 10.591 4.891 0.6569 1.6317 -0.2863 9310TIP3 OH293034 2.807 4.309 13.342 0.5926 0.0980 0.2212 9310TIP3 H193035 2.836 4.376 13.404 1.0363 0.1018 0.0190 9310TIP3 H293036 2.833 4.342 13.256 -0.8247 0.5104 -0.0705 9311TIP3 OH293037 5.698 3.715 9.305 -0.0299 0.4021 -0.1073 9311TIP3 H193038 5.614 3.707 9.350 0.4056 0.9021 0.8164 9311TIP3 H293039 5.714 3.628 9.268 -1.4858 0.5950 -1.2945 9312TIP3 OH293040 0.442 7.148 9.623 -0.0478 0.0974 0.3013 9312TIP3 H193041 0.437 7.221 9.684 -2.6830 0.6599 -0.4499 9312TIP3 H293042 0.351 7.123 9.608 0.6627 -1.8794 -1.2075 9313TIP3 OH293043 11.259 8.028 12.653 -0.1931 0.4014 -0.2706 9313TIP3 H193044 11.194 8.053 12.719 -0.9493 2.5753 -1.7291 9313TIP3 H293045 11.319 8.102 12.651 1.0671 -0.6053 -0.5360 9314TIP3 OH293046 6.730 0.920 13.648 0.4886 -0.4118 -0.4604 9314TIP3 H193047 6.691 0.967 13.722 -0.5279 -1.5248 -0.2548 9314TIP3 H293048 6.808 0.879 13.685 -0.1888 -1.2331 0.1176 9315TIP3 OH293049 5.008 9.476 4.432 0.1586 -0.0177 0.4529 9315TIP3 H193050 4.946 9.432 4.374 -0.0482 0.2476 0.4714 9315TIP3 H293051 5.051 9.405 4.479 0.4174 -0.2458 -0.1155 9316TIP3 OH293052 10.169 4.446 11.812 -0.0887 -0.0087 -0.1091 9316TIP3 H193053 10.144 4.537 11.827 0.7140 0.0800 0.8386 9316TIP3 H293054 10.213 4.420 11.894 -2.1341 -1.8916 0.4830 9317TIP3 OH293055 11.485 7.502 11.068 -0.1247 -0.2416 0.3972 9317TIP3 H193056 11.569 7.459 11.053 -0.0012 0.3970 -0.9348 9317TIP3 H293057 11.425 7.459 11.007 -0.8115 -0.7758 1.4244 9318TIP3 OH293058 2.792 11.209 13.559 0.1922 0.5307 -0.0762 9318TIP3 H193059 2.730 11.281 13.571 2.3366 2.5749 -0.5139 9318TIP3 H293060 2.878 11.251 13.560 1.6614 -2.2231 1.0775 9319TIP3 OH293061 2.902 11.733 11.800 -0.5523 -0.6380 0.1384 9319TIP3 H193062 2.836 11.779 11.851 -0.1849 -0.6743 0.6533 9319TIP3 H293063 2.873 11.642 11.797 0.2657 -0.9881 1.7205 9320TIP3 OH293064 9.675 10.106 11.838 0.2917 -0.0993 0.8787 9320TIP3 H193065 9.600 10.113 11.896 -0.4940 0.2616 -0.1529 9320TIP3 H293066 9.747 10.080 11.895 -0.4052 0.4358 2.0382 9321TIP3 OH293067 10.923 0.229 4.620 -0.0191 -0.4596 -0.2602 9321TIP3 H193068 10.962 0.143 4.601 0.5741 -0.0216 -1.1092 9321TIP3 H293069 10.938 0.242 4.713 -0.7076 -1.5703 0.0221 9322TIP3 OH293070 9.756 6.603 10.671 -0.6769 0.1504 -0.0834 9322TIP3 H193071 9.792 6.518 10.693 -2.0183 -0.2607 0.6524 9322TIP3 H293072 9.832 6.660 10.663 0.2673 -1.1564 -0.8593 9323TIP3 OH293073 3.981 10.758 2.087 -0.1923 0.1937 -1.2366 9323TIP3 H193074 4.011 10.751 1.997 0.6317 -1.1697 -0.8893 9323TIP3 H293075 4.043 10.820 2.128 0.2123 -0.1650 -1.3010 9324TIP3 OH293076 6.471 4.845 0.627 0.1253 0.1408 0.4421 9324TIP3 H193077 6.424 4.810 0.703 -0.5220 0.7900 0.3454 9324TIP3 H293078 6.486 4.769 0.571 -0.6236 -0.1048 0.5654 9325TIP3 OH293079 12.063 9.004 3.714 -0.2379 0.0108 -0.4836 9325TIP3 H193080 12.155 9.026 3.705 -0.1153 -0.1915 0.2489 9325TIP3 H293081 12.047 8.937 3.647 0.8192 -1.9939 1.1697 9326TIP3 OH293082 6.620 6.347 11.300 0.7327 -0.0203 0.3384 9326TIP3 H193083 6.675 6.314 11.229 0.5463 -0.0135 0.1877 9326TIP3 H293084 6.675 6.344 11.377 1.3538 1.1262 -0.0245 9327TIP3 OH293085 5.473 9.403 3.940 0.3376 -0.0715 0.8622 9327TIP3 H193086 5.489 9.389 3.847 0.2525 -0.9756 0.9704 9327TIP3 H293087 5.377 9.403 3.949 0.3362 0.6302 0.8652 9328TIP3 OH293088 8.036 7.522 0.682 -0.1971 -0.0723 0.2422 9328TIP3 H193089 8.014 7.530 0.775 -0.2456 3.3140 0.0472 9328TIP3 H293090 8.131 7.515 0.680 -0.2039 -0.2789 0.5524 9329TIP3 OH293091 1.267 8.576 4.033 -0.4485 0.0680 -0.0079 9329TIP3 H193092 1.275 8.521 3.955 -1.1463 0.5404 -0.4266 9329TIP3 H293093 1.357 8.590 4.062 -0.2654 -3.1583 1.4867 9330TIP3 OH293094 6.437 10.048 4.001 0.3124 -0.0439 -0.5490 9330TIP3 H193095 6.470 10.080 3.917 -0.2770 -0.9662 -1.1499 9330TIP3 H293096 6.384 9.972 3.978 -0.6455 0.2636 0.5743 9331TIP3 OH293097 7.494 9.371 4.002 -0.2387 0.0613 -0.5173 9331TIP3 H193098 7.433 9.321 4.056 0.6824 -0.2578 0.2641 9331TIP3 H293099 7.472 9.462 4.020 -1.7587 -0.0265 -1.7534 9332TIP3 OH293100 2.291 2.297 10.815 -0.2610 -0.2323 0.7832 9332TIP3 H193101 2.212 2.316 10.764 0.2721 -0.7193 -0.2677 9332TIP3 H293102 2.281 2.207 10.843 -0.1945 -0.2205 0.8456 9333TIP3 OH293103 1.916 12.025 11.021 -0.3901 0.0715 -1.0498 9333TIP3 H193104 1.875 12.102 11.060 -1.5429 -0.7312 -0.6375 9333TIP3 H293105 2.006 12.026 11.055 -0.1589 1.5971 -1.6094 9334TIP3 OH293106 8.446 11.630 13.222 -0.4929 0.1234 -0.5722 9334TIP3 H193107 8.502 11.708 13.214 -1.9486 1.1502 -1.3407 9334TIP3 H293108 8.461 11.582 13.141 0.1493 -0.2321 -0.2506 9335TIP3 OH293109 4.784 1.383 3.134 0.1106 -0.2176 0.8569 9335TIP3 H193110 4.754 1.457 3.082 1.2177 -0.2401 0.1574 9335TIP3 H293111 4.765 1.306 3.080 -0.6286 -0.4131 1.3888 9336TIP3 OH293112 7.541 2.155 3.139 -0.2794 -0.5056 0.4045 9336TIP3 H193113 7.446 2.144 3.146 -0.4593 1.3454 1.3803 9336TIP3 H293114 7.574 2.134 3.226 0.3486 -2.1264 -0.1954 9337TIP3 OH293115 5.592 1.081 4.591 0.0575 -0.0272 0.0018 9337TIP3 H193116 5.644 1.076 4.671 0.4404 -1.8411 -0.3186 9337TIP3 H293117 5.657 1.089 4.521 -0.1073 -1.3850 -0.3316 9338TIP3 OH293118 10.762 1.966 2.428 -0.1543 0.4355 -0.0757 9338TIP3 H193119 10.760 1.898 2.360 -1.9472 0.3036 0.0811 9338TIP3 H293120 10.856 1.981 2.443 0.2786 -0.9221 -1.1778 9339TIP3 OH293121 1.964 0.581 2.976 -0.2093 0.1771 0.3575 9339TIP3 H193122 2.032 0.521 2.944 0.0018 -0.4015 1.7969 9339TIP3 H293123 2.011 0.645 3.028 -0.8173 -0.7995 2.1898 9340TIP3 OH293124 5.080 1.494 3.068 0.6969 -0.4793 0.0983 9340TIP3 H193125 4.989 1.470 3.087 -1.3085 3.2350 -3.2273 9340TIP3 H293126 5.114 1.420 3.017 -1.8109 -0.5193 -1.7177 9341TIP3 OH293127 6.450 7.283 3.967 -0.1310 0.1791 0.2408 9341TIP3 H193128 6.485 7.199 3.998 -1.4365 -0.2629 0.5673 9341TIP3 H293129 6.425 7.266 3.876 -0.8461 0.0709 0.4550 9342TIP3 OH293130 5.882 9.724 12.472 0.9264 0.1348 -0.6612 9342TIP3 H193131 5.893 9.807 12.425 -0.9662 1.2705 0.7931 9342TIP3 H293132 5.793 9.697 12.452 1.1960 -1.0565 -0.3091 9343TIP3 OH293133 10.822 12.164 13.321 0.3934 0.6937 0.1051 9343TIP3 H193134 10.770 12.241 13.345 -1.7155 -0.6905 0.2059 9343TIP3 H293135 10.877 12.148 13.398 0.9917 2.1926 0.0080 9344TIP3 OH293136 7.630 2.760 2.931 -0.2899 0.1303 -0.0291 9344TIP3 H193137 7.587 2.681 2.964 0.7529 -0.3675 0.1886 9344TIP3 H293138 7.706 2.727 2.883 -0.1573 0.9866 -0.4233 9345TIP3 OH293139 7.303 8.001 13.604 0.0231 0.4021 -0.2162 9345TIP3 H193140 7.289 7.943 13.679 -0.2957 1.1837 0.3446 9345TIP3 H293141 7.381 7.966 13.561 0.1423 -0.1272 0.4097 9346TIP3 OH293142 6.897 5.834 13.498 -0.1865 0.5569 0.0853 9346TIP3 H193143 6.955 5.910 13.491 -0.3403 0.5265 -2.5252 9346TIP3 H293144 6.830 5.861 13.561 0.5773 2.0417 0.3074 9347TIP3 OH293145 3.611 2.767 11.549 0.1688 0.6701 -0.2002 9347TIP3 H193146 3.701 2.764 11.582 -0.0086 -1.4319 0.1871 9347TIP3 H293147 3.614 2.721 11.465 -0.4244 1.2565 -0.5582 9348TIP3 OH293148 1.973 8.424 3.604 0.4904 0.2595 -0.8948 9348TIP3 H193149 1.999 8.347 3.553 -0.2110 -1.7900 1.6166 9348TIP3 H293150 2.051 8.447 3.655 0.6675 1.2286 -1.5596 9349TIP3 OH293151 6.362 6.350 11.761 0.6626 0.0342 0.1128 9349TIP3 H193152 6.414 6.285 11.809 0.1437 0.3518 1.1350 9349TIP3 H293153 6.349 6.312 11.674 -0.9862 -2.0061 1.1674 9350TIP3 OH293154 2.756 3.123 2.931 -0.1026 -0.5010 -0.3772 9350TIP3 H193155 2.750 3.029 2.946 -1.7374 -0.1847 1.5160 9350TIP3 H293156 2.750 3.134 2.836 -0.2949 -2.2803 -0.5956 9351TIP3 OH293157 1.535 0.240 3.480 -0.3901 -0.9294 0.4795 9351TIP3 H193158 1.629 0.258 3.478 -0.5256 -0.2107 0.4305 9351TIP3 H293159 1.515 0.210 3.391 -0.3643 -0.2632 0.2482 9352TIP3 OH293160 0.515 7.964 11.900 0.5339 0.1893 0.1646 9352TIP3 H193161 0.528 7.871 11.923 1.8875 0.6403 1.3903 9352TIP3 H293162 0.545 7.970 11.810 -0.1184 -0.6670 -0.1307 9353TIP3 OH293163 0.890 8.074 4.648 0.4582 -0.2484 0.1816 9353TIP3 H193164 0.864 8.130 4.721 2.1977 0.6271 0.1648 9353TIP3 H293165 0.837 7.995 4.658 -0.2378 0.3786 1.6485 9354TIP3 OH293166 8.407 10.282 0.758 -0.7249 0.3805 0.2525 9354TIP3 H193167 8.501 10.293 0.775 -0.3986 -2.0164 0.3505 9354TIP3 H293168 8.367 10.279 0.845 -0.6738 -0.2209 0.2539 9355TIP3 OH293169 9.458 1.707 4.936 -0.0782 0.9838 -0.5332 9355TIP3 H193170 9.428 1.657 5.012 1.1939 0.2497 -0.4973 9355TIP3 H293171 9.509 1.779 4.973 1.4124 0.0395 -0.7000 9356TIP3 OH293172 9.401 0.382 11.778 -0.0007 -0.1585 -0.3947 9356TIP3 H193173 9.493 0.364 11.762 -0.1973 -0.2015 -1.6178 9356TIP3 H293174 9.362 0.387 11.690 -0.8987 1.2481 0.0354 9357TIP3 OH293175 1.585 3.477 5.689 -0.5514 -0.3633 -0.6495 9357TIP3 H193176 1.605 3.389 5.721 1.4645 0.4549 0.4813 9357TIP3 H293177 1.605 3.535 5.762 -2.2294 1.0497 -1.2369 9358TIP3 OH293178 0.820 9.009 10.724 -0.5041 -0.6172 -0.7967 9358TIP3 H193179 0.731 9.037 10.705 -0.7412 -0.3364 0.6036 9358TIP3 H293180 0.816 8.914 10.724 -0.8734 -0.6044 -0.4847 9359TIP3 OH293181 9.137 0.556 3.439 -0.3933 -0.4892 -0.2878 9359TIP3 H193182 9.065 0.619 3.444 -0.6278 -0.4934 -2.6314 9359TIP3 H293183 9.210 0.600 3.484 -1.1065 0.6079 -0.1506 9360TIP3 OH293184 10.471 3.973 4.504 -0.3520 -0.5911 -0.1681 9360TIP3 H193185 10.416 3.921 4.562 1.2328 -2.8147 -0.5166 9360TIP3 H293186 10.410 4.031 4.458 -1.9273 -0.4981 1.8882 9361TIP3 OH293187 8.625 9.571 11.804 0.4157 0.2008 0.5345 9361TIP3 H193188 8.624 9.493 11.749 2.0504 1.2071 -1.0149 9361TIP3 H293189 8.687 9.550 11.873 0.0643 -0.2323 0.7274 9362TIP3 OH293190 9.952 12.133 10.201 0.0059 -0.0368 0.1734 9362TIP3 H193191 10.015 12.179 10.257 0.5085 1.2355 -1.3564 9362TIP3 H293192 10.005 12.093 10.133 -0.7357 0.1398 -0.5211 9363TIP3 OH293193 4.627 5.439 13.096 -0.4986 0.2386 -0.0296 9363TIP3 H193194 4.590 5.356 13.125 -1.3999 1.1140 1.5091 9363TIP3 H293195 4.718 5.436 13.124 -0.6987 0.0212 0.6118 9364TIP3 OH293196 5.516 11.359 9.397 1.0694 -0.1849 -0.3332 9364TIP3 H193197 5.533 11.269 9.427 0.1400 -0.5146 -0.7770 9364TIP3 H293198 5.466 11.349 9.317 -0.8201 0.7262 0.6613 9365TIP3 OH293199 1.912 10.413 14.098 0.2934 -0.5838 -0.2560 9365TIP3 H193200 1.853 10.481 14.065 0.4466 -1.7509 -3.1825 9365TIP3 H293201 1.955 10.454 14.174 -1.8913 1.4028 0.0269 9366TIP3 OH293202 2.837 4.362 3.888 0.0542 0.0467 0.2603 9366TIP3 H193203 2.801 4.432 3.834 -0.0746 -0.9566 -0.9878 9366TIP3 H293204 2.889 4.309 3.828 -1.0956 -1.8119 0.8295 9367TIP3 OH293205 2.768 0.972 11.146 0.2665 -0.4519 0.4039 9367TIP3 H193206 2.715 1.016 11.080 0.5923 -1.2718 -0.4277 9367TIP3 H293207 2.856 0.968 11.107 1.0120 1.0109 1.8089 9368TIP3 OH293208 0.905 1.653 13.097 0.4975 -0.1432 0.6246 9368TIP3 H193209 0.991 1.650 13.055 -0.0909 -1.1801 -0.5819 9368TIP3 H293210 0.846 1.686 13.029 -0.1639 0.0123 1.2577 9369TIP3 OH293211 9.569 8.281 11.136 -0.7938 0.4203 0.2154 9369TIP3 H193212 9.475 8.286 11.120 -1.4464 -1.4650 2.8788 9369TIP3 H293213 9.595 8.195 11.101 -0.3262 0.3745 0.6623 9370TIP3 OH293214 10.855 10.132 3.154 -0.0136 0.1563 0.0648 9370TIP3 H193215 10.885 10.157 3.067 -0.4342 0.1458 -0.0881 9370TIP3 H293216 10.884 10.041 3.164 -2.0332 -0.6721 -1.0555 9371TIP3 OH293217 1.862 9.995 11.622 0.1129 0.3973 0.3274 9371TIP3 H193218 1.942 10.048 11.621 -0.0686 0.6859 -0.6776 9371TIP3 H293219 1.838 9.988 11.714 1.1724 0.4956 0.6194 9372TIP3 OH293220 3.457 10.267 9.586 0.7933 -0.5795 0.4706 9372TIP3 H193221 3.371 10.307 9.589 1.8204 1.8176 0.1222 9372TIP3 H293222 3.440 10.173 9.574 -1.7170 0.0873 -2.2460 9373TIP3 OH293223 9.944 4.727 1.721 0.8857 -0.1413 0.5332 9373TIP3 H193224 9.976 4.682 1.799 1.4022 -1.2939 -0.3260 9373TIP3 H293225 10.017 4.784 1.695 1.5135 -1.2676 -0.2567 9374TIP3 OH293226 3.482 8.110 11.876 -0.2540 0.3016 -0.3943 9374TIP3 H193227 3.419 8.111 11.948 0.9495 0.0372 0.6933 9374TIP3 H293228 3.503 8.018 11.863 1.0227 0.4795 0.2772 9375TIP3 OH293229 0.133 3.932 13.288 0.3778 -0.1369 -0.0025 9375TIP3 H193230 0.165 3.881 13.214 0.1630 1.0572 -0.9527 9375TIP3 H293231 0.190 4.010 13.289 -0.9599 0.8851 -0.2646 9376TIP3 OH293232 11.151 0.448 1.993 0.2144 -0.1203 -0.3895 9376TIP3 H193233 11.205 0.462 2.070 0.7081 -3.9829 0.1674 9376TIP3 H293234 11.061 0.444 2.027 0.2682 -0.1578 -0.2519 9377TIP3 OH293235 10.279 8.362 2.640 0.0001 -0.3280 -0.4440 9377TIP3 H193236 10.270 8.289 2.701 -1.4056 0.3294 0.1949 9377TIP3 H293237 10.320 8.431 2.692 0.1977 -0.2586 -0.6917 9378TIP3 OH293238 4.245 10.828 0.068 -0.9692 -0.4268 -0.1081 9378TIP3 H193239 4.297 10.833 14.221 -0.6495 0.8499 0.1530 9378TIP3 H293240 4.240 10.734 0.088 0.6450 -0.6443 -0.5313 9379TIP3 OH293241 0.848 8.350 9.992 0.0717 0.7171 -0.2058 9379TIP3 H193242 0.861 8.352 9.898 0.6414 -0.6934 -0.1769 9379TIP3 H293243 0.757 8.379 10.005 -0.9790 -1.7548 -1.4262 9380TIP3 OH293244 3.008 11.962 5.266 -0.0217 0.3961 -0.1427 9380TIP3 H193245 2.993 11.894 5.332 -1.1669 -0.4590 -1.2322 9380TIP3 H293246 3.082 11.930 5.215 0.2782 0.6067 0.1612 9381TIP3 OH293247 1.588 11.567 4.435 -0.0077 0.0777 0.2721 9381TIP3 H193248 1.639 11.486 4.429 -1.1333 -0.6464 0.1943 9381TIP3 H293249 1.638 11.631 4.385 0.4916 -0.7807 -0.3530 9382TIP3 OH293250 5.569 8.524 13.367 -0.2517 -0.3610 -0.1201 9382TIP3 H193251 5.483 8.515 13.325 -0.8230 -1.6377 1.2450 9382TIP3 H293252 5.555 8.589 13.436 0.9065 2.4229 -2.2968 9383TIP3 OH293253 9.815 4.416 3.832 -0.4567 0.5613 0.5372 9383TIP3 H193254 9.881 4.463 3.882 0.0640 0.7627 -0.3334 9383TIP3 H293255 9.737 4.471 3.838 -0.3890 0.6037 1.0841 9384TIP3 OH293256 12.041 7.725 10.920 1.0918 -0.0490 0.2538 9384TIP3 H193257 11.973 7.782 10.883 0.6797 -0.2058 0.7536 9384TIP3 H293258 12.088 7.781 10.982 0.5047 -0.3169 0.9564 9385TIP3 OH293259 9.534 11.269 12.757 -0.0020 -0.1009 0.7061 9385TIP3 H193260 9.476 11.332 12.716 0.9787 -0.0822 -0.7043 9385TIP3 H293261 9.548 11.201 12.691 2.5193 0.4959 0.5262 9386TIP3 OH293262 0.896 8.036 12.497 0.2397 0.1886 -0.2451 9386TIP3 H193263 0.854 7.999 12.419 1.1384 0.6189 -0.9433 9386TIP3 H293264 0.987 8.049 12.472 0.7913 -0.5907 1.2022 9387TIP3 OH293265 6.754 10.579 0.053 -0.4979 -0.1994 0.4686 9387TIP3 H193266 6.785 10.582 0.144 1.6257 0.3265 -0.2134 9387TIP3 H293267 6.741 10.671 0.030 2.4251 0.0370 -0.7627 9388TIP3 OH293268 0.274 6.568 5.035 -0.5005 0.0977 -0.4439 9388TIP3 H193269 0.208 6.574 5.104 -0.9617 1.1816 -0.9637 9388TIP3 H293270 0.223 6.558 4.954 -0.0565 1.2662 -0.8860 9389TIP3 OH293271 7.036 10.886 0.083 0.3000 -0.2746 -0.1255 9389TIP3 H193272 7.103 10.944 0.120 -1.2792 -0.3396 3.2560 9389TIP3 H293273 7.066 10.798 0.106 0.0654 -0.4359 -0.4368 9390TIP3 OH293274 3.878 11.212 12.506 0.4395 0.1253 0.0537 9390TIP3 H193275 3.935 11.136 12.493 -1.8591 -1.5392 -0.9961 9390TIP3 H293276 3.910 11.277 12.444 1.1422 -0.8191 -0.6134 9391TIP3 OH293277 7.482 3.359 13.398 0.4422 -0.7667 0.1887 9391TIP3 H193278 7.467 3.436 13.343 2.4901 0.1793 0.8497 9391TIP3 H293279 7.531 3.392 13.473 1.5285 -2.7436 0.4259 9392TIP3 OH293280 6.984 4.297 1.193 0.0387 -0.1731 0.0533 9392TIP3 H193281 7.015 4.210 1.219 -1.2039 -0.9324 -0.8610 9392TIP3 H293282 6.915 4.279 1.129 2.6578 1.5031 -3.6278 9393TIP3 OH293283 1.855 5.162 0.372 -0.3343 0.0614 -0.6782 9393TIP3 H193284 1.767 5.189 0.345 -0.2991 1.7133 0.6930 9393TIP3 H293285 1.907 5.242 0.370 0.8123 -0.6369 -0.1868 9394TIP3 OH293286 4.778 1.495 3.381 -0.2601 -0.0211 0.4419 9394TIP3 H193287 4.763 1.437 3.307 -1.4510 -1.0067 1.4004 9394TIP3 H293288 4.764 1.583 3.346 0.7157 -0.3483 -0.8348 9395TIP3 OH293289 0.117 7.197 3.449 0.4268 -0.1091 -0.0355 9395TIP3 H193290 0.127 7.205 3.544 -0.3029 -1.0404 0.1419 9395TIP3 H293291 0.200 7.161 3.419 1.0528 1.1865 0.1006 9396TIP3 OH293292 10.529 6.231 12.486 0.3635 0.0174 -0.0310 9396TIP3 H193293 10.543 6.225 12.392 0.7151 0.1697 0.0101 9396TIP3 H293294 10.437 6.207 12.498 1.0838 -3.1722 -0.0902 9397TIP3 OH293295 5.598 4.175 9.732 -0.3013 -0.5431 0.5095 9397TIP3 H193296 5.607 4.147 9.823 0.6811 -1.8642 0.0412 9397TIP3 H293297 5.529 4.242 9.734 0.3567 0.1403 2.3512 9398TIP3 OH293298 8.692 5.491 1.302 -0.2386 0.0305 -0.2525 9398TIP3 H193299 8.682 5.586 1.294 -0.8617 -0.1425 -1.8164 9398TIP3 H293300 8.749 5.467 1.228 1.4050 -0.6203 1.1470 9399TIP3 OH293301 10.038 6.478 4.011 0.5465 -0.2149 -0.1154 9399TIP3 H193302 10.096 6.551 3.990 -0.8882 1.2075 0.7010 9399TIP3 H293303 9.990 6.506 4.088 -0.5615 -1.7473 -0.1869 9400TIP3 OH293304 3.952 0.772 3.025 0.7383 -0.2871 0.4039 9400TIP3 H193305 4.009 0.799 3.098 -0.4595 0.4243 1.1067 9400TIP3 H293306 3.977 0.829 2.953 1.8854 -0.9436 0.2532 9401TIP3 OH293307 5.765 5.480 1.909 0.3126 -0.6436 -0.1696 9401TIP3 H193308 5.809 5.398 1.889 1.0938 -0.2308 -0.1639 9401TIP3 H293309 5.809 5.513 1.987 -0.7373 -0.7653 0.4995 9402TIP3 OH293310 4.765 9.681 2.785 -0.1128 0.0766 0.0759 9402TIP3 H193311 4.789 9.728 2.704 1.3379 1.0133 0.9902 9402TIP3 H293312 4.684 9.723 2.813 -0.2132 0.2809 -0.4899 9403TIP3 OH293313 10.149 12.133 12.769 0.4448 0.0643 0.3315 9403TIP3 H193314 10.078 12.105 12.827 -0.3009 0.3389 -0.4271 9403TIP3 H293315 10.216 12.065 12.778 0.5175 0.3136 1.8114 9404TIP3 OH293316 10.548 7.076 3.749 0.1617 -0.0821 -0.0691 9404TIP3 H193317 10.634 7.116 3.765 -0.2211 0.1284 1.6927 9404TIP3 H293318 10.564 6.982 3.763 0.5375 -0.3222 -1.8623 9405TIP3 OH293319 1.079 2.373 0.907 -0.3703 -0.2308 0.2726 9405TIP3 H193320 1.167 2.409 0.905 -0.3040 -0.3749 0.4876 9405TIP3 H293321 1.032 2.426 0.971 -1.1728 1.4638 -1.6212 9406TIP3 OH293322 0.483 1.528 13.061 0.1286 0.3498 0.1135 9406TIP3 H193323 0.451 1.591 13.125 0.7598 0.2240 0.5562 9406TIP3 H293324 0.437 1.550 12.980 -0.1950 0.9111 0.4494 9407TIP3 OH293325 9.558 4.045 13.068 -0.0357 -0.0313 -0.4258 9407TIP3 H193326 9.562 3.985 12.994 1.1648 -1.4086 0.6918 9407TIP3 H293327 9.565 3.989 13.145 -0.5888 1.4139 0.7202 9408TIP3 OH293328 11.814 6.485 4.983 0.3784 0.3245 0.0065 9408TIP3 H193329 11.848 6.396 4.990 1.7574 0.8261 -0.1681 9408TIP3 H293330 11.817 6.506 4.890 -1.0835 0.1503 -0.1124 9409TIP3 OH293331 0.824 12.100 5.459 0.4371 0.0740 0.3236 9409TIP3 H193332 0.768 12.030 5.428 2.3591 -2.1091 1.4388 9409TIP3 H293333 0.857 12.142 5.380 1.7300 -2.4390 -0.5753 9410TIP3 OH293334 9.219 2.016 13.907 -0.3120 -0.2457 0.3235 9410TIP3 H193335 9.168 2.087 13.866 -0.6551 -0.3060 0.6368 9410TIP3 H293336 9.173 1.999 13.990 0.8696 0.4848 1.1735 9411TIP3 OH293337 9.658 3.005 11.607 -0.7637 0.3219 0.3295 9411TIP3 H193338 9.588 2.948 11.574 0.2170 -0.5503 -0.2679 9411TIP3 H293339 9.736 2.979 11.560 -0.2755 2.2190 -0.0205 9412TIP3 OH293340 8.198 4.203 10.808 0.2954 -0.2384 0.2333 9412TIP3 H193341 8.201 4.148 10.730 -0.7831 1.1625 -0.8464 9412TIP3 H293342 8.118 4.255 10.798 -0.3056 -0.5710 2.6740 9413TIP3 OH293343 0.388 11.576 12.808 0.1770 0.3206 -0.0834 9413TIP3 H193344 0.415 11.538 12.892 1.3282 2.7382 0.7299 9413TIP3 H293345 0.469 11.606 12.768 -0.3211 -1.0277 -2.2673 9414TIP3 OH293346 6.744 10.726 4.444 -0.8309 -0.3909 0.1688 9414TIP3 H193347 6.669 10.670 4.463 -2.2855 1.1594 -0.6595 9414TIP3 H293348 6.708 10.815 4.445 1.1882 0.4749 0.5612 9415TIP3 OH293349 3.807 1.709 1.147 -0.3323 0.0391 -1.1654 9415TIP3 H193350 3.777 1.753 1.226 2.5066 -0.7015 0.4804 9415TIP3 H293351 3.760 1.626 1.146 1.5872 -1.2420 1.5024 9416TIP3 OH293352 8.588 10.357 1.822 0.0625 -0.0849 -0.4155 9416TIP3 H193353 8.617 10.424 1.885 -2.1484 -0.0057 0.5886 9416TIP3 H293354 8.618 10.274 1.859 1.0190 0.1616 -0.6114 9417TIP3 OH293355 8.931 10.430 13.660 -0.0409 0.1672 -0.1466 9417TIP3 H193356 8.866 10.439 13.591 0.6105 2.0688 -0.5557 9417TIP3 H293357 8.896 10.361 13.717 -0.5118 -1.6026 -2.4165 9418TIP3 OH293358 2.676 7.438 10.131 -0.1269 0.1657 -0.0621 9418TIP3 H193359 2.709 7.518 10.171 0.4521 -0.6695 1.1958 9418TIP3 H293360 2.594 7.420 10.177 -1.2190 0.9794 -1.5908 9419TIP3 OH293361 11.754 10.812 3.993 0.3416 0.8625 0.2201 9419TIP3 H193362 11.676 10.841 4.039 0.5515 2.3077 -0.2820 9419TIP3 H293363 11.811 10.888 3.991 0.6165 0.6727 -1.8120 9420TIP3 OH293364 8.460 4.611 0.428 -0.0941 -0.6592 0.3282 9420TIP3 H193365 8.544 4.648 0.403 0.4904 -1.7304 0.6318 9420TIP3 H293366 8.395 4.671 0.393 0.8042 0.3275 0.3281 9421TIP3 OH293367 11.204 11.330 14.055 -0.8838 -0.0164 -0.1417 9421TIP3 H193368 11.171 11.389 14.122 2.1304 -0.6524 2.1028 9421TIP3 H293369 11.127 11.282 14.025 -2.6358 1.6168 1.4863 9422TIP3 OH293370 5.142 3.140 3.489 -0.1691 -0.2676 0.1842 9422TIP3 H193371 5.148 3.181 3.403 -1.3744 0.5501 0.4542 9422TIP3 H293372 5.180 3.053 3.478 1.7022 0.6008 -0.6089 9423TIP3 OH293373 10.700 2.698 2.582 -0.1962 -0.0046 -0.0593 9423TIP3 H193374 10.777 2.685 2.638 1.0255 0.8801 -1.4763 9423TIP3 H293375 10.708 2.632 2.514 -1.1776 -0.4629 0.2495 9424TIP3 OH293376 6.081 2.758 13.603 -0.4742 0.2995 -0.0325 9424TIP3 H193377 6.174 2.757 13.626 -0.3708 -0.5739 -0.4833 9424TIP3 H293378 6.036 2.725 13.681 -0.3772 0.2967 0.0226 9425TIP3 OH293379 1.477 1.574 4.398 -0.8254 -0.0014 1.2142 9425TIP3 H193380 1.383 1.585 4.385 -0.6462 0.1481 -0.0689 9425TIP3 H293381 1.499 1.493 4.352 0.0688 1.2751 -0.7370 9426TIP3 OH293382 9.497 8.084 1.192 0.0972 -0.6914 0.3981 9426TIP3 H193383 9.416 8.033 1.188 0.9367 -2.1789 1.1924 9426TIP3 H293384 9.481 8.160 1.136 -1.4918 -1.4309 -0.2133 9427TIP3 OH293385 7.105 3.334 11.484 -0.0893 0.5764 0.3585 9427TIP3 H193386 7.142 3.248 11.467 -0.2859 -0.0049 2.5756 9427TIP3 H293387 7.031 3.318 11.543 1.0507 2.3669 2.4361 9428TIP3 OH293388 1.037 8.917 12.767 0.4115 0.0261 -0.7301 9428TIP3 H193389 1.013 9.000 12.726 0.1549 0.0071 -0.6221 9428TIP3 H293390 1.118 8.936 12.813 -0.9848 0.9714 1.5332 9429TIP3 OH293391 1.449 1.762 13.339 -0.0529 -0.4218 -0.2441 9429TIP3 H193392 1.423 1.817 13.412 -0.5586 -1.5910 0.4961 9429TIP3 H293393 1.450 1.673 13.375 2.5099 -0.7427 -0.8975 9430TIP3 OH293394 0.190 8.707 13.763 -0.0981 0.2141 -0.5188 9430TIP3 H193395 0.196 8.679 13.855 0.1386 0.6065 -0.4124 9430TIP3 H293396 0.280 8.703 13.731 0.2201 2.2976 -0.0621 9431TIP3 OH293397 11.787 9.777 12.919 0.5786 -0.0664 -0.2369 9431TIP3 H193398 11.834 9.816 12.845 1.3953 -2.0655 -0.8270 9431TIP3 H293399 11.695 9.796 12.900 0.6358 -1.6037 -2.5190 9432TIP3 OH293400 7.271 8.044 0.945 0.8264 0.4504 -0.2959 9432TIP3 H193401 7.292 8.020 1.035 -1.3099 -2.4548 -0.4471 9432TIP3 H293402 7.329 7.989 0.892 -0.6553 -0.8301 -0.6507 9433TIP3 OH293403 11.650 11.341 3.804 -0.1652 -0.1791 -0.1858 9433TIP3 H193404 11.616 11.377 3.886 1.6296 -1.4384 1.2004 9433TIP3 H293405 11.743 11.363 3.804 -0.0685 -0.4592 -1.7482 9434TIP3 OH293406 4.463 1.269 3.052 0.4021 0.6421 -0.2666 9434TIP3 H193407 4.535 1.208 3.040 0.7924 0.6174 1.8733 9434TIP3 H293408 4.485 1.344 2.996 0.7842 -0.3991 -1.5683 9435TIP3 OH293409 8.276 4.086 13.719 0.7201 0.0763 -0.1315 9435TIP3 H193410 8.182 4.103 13.715 0.9854 1.6232 -0.4651 9435TIP3 H293411 8.304 4.127 13.800 0.8021 -2.2604 1.1019 9436TIP3 OH293412 7.537 8.375 4.420 -0.0755 0.0619 -0.1651 9436TIP3 H193413 7.494 8.406 4.340 0.6464 -0.2462 -0.6889 9436TIP3 H293414 7.593 8.449 4.446 -1.6959 0.8959 1.1423 9437TIP3 OH293415 8.070 2.985 2.393 0.5851 0.0517 -0.1998 9437TIP3 H193416 8.009 2.921 2.432 -0.4344 -0.6373 -2.6990 9437TIP3 H293417 8.047 3.068 2.435 -0.0536 -0.7152 1.0434 9438TIP3 OH293418 12.247 4.102 3.266 -0.3678 -0.0912 0.0016 9438TIP3 H193419 12.232 4.193 3.293 -0.3899 0.1028 -0.6495 9438TIP3 H293420 0.070 4.104 3.220 -0.3389 -0.4142 0.0372 9439TIP3 OH293421 7.199 0.815 9.991 -0.1337 0.4231 -0.5219 9439TIP3 H193422 7.120 0.795 9.942 0.1637 0.2152 -0.9219 9439TIP3 H293423 7.216 0.908 9.973 0.6827 0.0389 -1.8583 9440TIP3 OH293424 11.691 4.251 10.147 -0.3275 -0.4239 -0.0069 9440TIP3 H193425 11.697 4.250 10.243 -0.9752 1.8803 0.1040 9440TIP3 H293426 11.603 4.219 10.129 -0.6103 0.1968 0.2419 9441TIP3 OH293427 0.039 1.153 0.314 -0.0224 0.2745 0.2319 9441TIP3 H193428 0.060 1.124 0.225 0.5286 -0.1003 0.4796 9441TIP3 H293429 12.212 1.119 0.329 -1.0509 2.2277 -0.9710 9442TIP3 OH293430 11.572 7.314 12.561 -0.1244 0.7383 0.1873 9442TIP3 H193431 11.605 7.374 12.494 -0.0418 -0.2687 -0.7033 9442TIP3 H293432 11.500 7.361 12.602 0.9172 2.0614 0.5867 9443TIP3 OH293433 4.241 3.704 4.008 0.2898 -0.1767 0.3265 9443TIP3 H193434 4.328 3.743 4.000 -0.3002 0.7404 -3.0529 9443TIP3 H293435 4.211 3.693 3.918 -3.6845 0.9714 1.3060 9444TIP3 OH293436 9.815 10.421 13.539 -0.1285 -0.3899 -0.0936 9444TIP3 H193437 9.769 10.356 13.591 -0.5430 1.2943 1.7834 9444TIP3 H293438 9.807 10.502 13.589 2.8382 0.5056 -0.8476 9445TIP3 OH293439 10.251 9.604 11.923 -0.6297 0.4540 -0.4950 9445TIP3 H193440 10.179 9.583 11.864 -2.7341 0.9404 1.7662 9445TIP3 H293441 10.210 9.617 12.008 2.3914 -1.7849 1.5301 9446TIP3 OH293442 0.858 9.773 14.104 0.3818 0.0083 -0.5822 9446TIP3 H193443 0.882 9.844 14.163 2.6344 0.0817 -1.4839 9446TIP3 H293444 0.860 9.813 14.017 0.1386 -0.8040 -0.9740 9447TIP3 OH293445 2.896 10.928 11.409 -0.1126 0.7732 -0.4357 9447TIP3 H193446 2.853 10.992 11.466 0.0916 -1.2952 2.2550 9447TIP3 H293447 2.824 10.876 11.372 -0.1523 0.0016 0.6788 9448TIP3 OH293448 7.367 10.360 10.733 -0.2821 -0.2656 -0.3309 9448TIP3 H193449 7.312 10.433 10.760 0.1616 -0.5561 1.4972 9448TIP3 H293450 7.334 10.285 10.784 0.8234 -0.7777 -0.3350 9449TIP3 OH293451 9.350 8.861 3.885 0.2661 -0.6336 0.1640 9449TIP3 H193452 9.430 8.809 3.892 0.7306 -0.2187 -1.6035 9449TIP3 H293453 9.362 8.931 3.949 0.8669 -1.1327 0.6170 9450TIP3 OH293454 5.750 9.713 1.936 -0.3547 -0.1626 -0.1688 9450TIP3 H193455 5.704 9.716 2.021 -0.0573 -0.0190 -0.0118 9450TIP3 H293456 5.810 9.639 1.944 -0.8530 -0.6192 -0.5322 9451TIP3 OH293457 8.026 1.904 2.218 -0.5117 0.2577 -0.0292 9451TIP3 H193458 8.022 1.868 2.307 -1.6008 -1.3608 -0.6835 9451TIP3 H293459 7.953 1.863 2.172 0.7896 0.0595 -2.0397 9452TIP3 OH293460 7.183 9.908 12.110 0.1440 0.3414 0.0706 9452TIP3 H193461 7.141 9.957 12.039 -0.7958 0.5742 0.7650 9452TIP3 H293462 7.186 9.818 12.079 -2.0537 0.0708 0.4729 9453TIP3 OH293463 5.825 11.578 2.015 0.1343 0.0546 0.1428 9453TIP3 H193464 5.775 11.505 1.979 0.8073 -1.4198 1.9853 9453TIP3 H293465 5.766 11.653 2.010 -0.7939 -0.7328 -1.2935 9454TIP3 OH293466 5.176 9.792 4.641 0.4447 -0.2194 0.1904 9454TIP3 H193467 5.149 9.863 4.583 1.7107 -0.2153 -0.4380 9454TIP3 H293468 5.242 9.832 4.698 1.8486 -1.0842 -0.7747 9455TIP3 OH293469 4.265 6.310 1.955 0.2839 0.1786 -0.4592 9455TIP3 H193470 4.303 6.385 2.001 -1.3500 0.8041 -0.0484 9455TIP3 H293471 4.271 6.238 2.019 -0.4541 0.6174 0.1149 9456TIP3 OH293472 3.231 7.205 13.695 -0.0975 -0.1061 -0.6244 9456TIP3 H193473 3.184 7.288 13.686 -0.4965 0.0819 2.2956 9456TIP3 H293474 3.198 7.168 13.777 0.3509 -3.0029 -1.6263 9457TIP3 OH293475 11.789 4.646 2.121 -0.2515 -0.2478 0.1817 9457TIP3 H193476 11.868 4.614 2.165 0.1284 2.0748 1.3548 9457TIP3 H293477 11.719 4.588 2.152 0.4333 -0.2069 1.8778 9458TIP3 OH293478 3.794 2.195 0.579 -0.2508 -0.5223 -0.2552 9458TIP3 H193479 3.755 2.239 0.503 0.5584 -1.1334 -1.0577 9458TIP3 H293480 3.851 2.129 0.540 0.1396 -0.8795 0.9057 9459TIP3 OH293481 4.852 2.414 11.255 -0.0925 0.3284 0.0441 9459TIP3 H193482 4.830 2.386 11.344 1.1799 0.4520 0.4224 9459TIP3 H293483 4.778 2.385 11.202 0.4556 -2.5115 0.6256 9460TIP3 OH293484 8.234 10.329 3.608 0.4804 -0.7294 0.1567 9460TIP3 H193485 8.267 10.350 3.520 0.1406 -0.5070 0.0810 9460TIP3 H293486 8.306 10.353 3.666 0.2222 0.3782 0.0448 9461TIP3 OH293487 10.778 11.151 0.413 -0.1708 1.0493 0.1576 9461TIP3 H193488 10.689 11.166 0.382 -0.1938 0.9454 0.1721 9461TIP3 H293489 10.832 11.158 0.335 -0.4010 -0.7761 -0.2022 9462TIP3 OH293490 5.566 10.748 11.118 0.2604 0.2336 0.0702 9462TIP3 H193491 5.504 10.742 11.190 -0.7181 0.8137 -0.6829 9462TIP3 H293492 5.616 10.667 11.122 -0.5841 -0.2750 0.6740 9463TIP3 OH293493 11.414 10.516 9.439 -0.2075 -0.0090 -0.4554 9463TIP3 H193494 11.438 10.456 9.367 -0.4838 1.2830 -1.6665 9463TIP3 H293495 11.350 10.467 9.490 -0.0847 -0.9276 -1.1528 9464TIP3 OH293496 4.184 7.649 9.686 -0.2942 0.2787 -0.2456 9464TIP3 H193497 4.099 7.659 9.730 -0.1685 1.6167 -0.2741 9464TIP3 H293498 4.218 7.566 9.719 -1.8440 -0.5559 -0.6358 9465TIP3 OH293499 1.447 10.298 8.942 -0.0982 0.5120 0.1496 9465TIP3 H193500 1.403 10.329 9.021 -0.8436 -3.2754 1.4358 9465TIP3 H293501 1.381 10.306 8.873 -0.8887 0.1299 0.8370 9466TIP3 OH293502 11.928 12.120 10.825 -0.2544 0.1085 -0.3384 9466TIP3 H193503 12.019 12.099 10.804 0.0747 -0.8583 1.7955 9466TIP3 H293504 11.884 12.036 10.835 -0.6270 0.4596 1.4996 9467TIP3 OH293505 5.722 9.314 1.449 -0.4869 0.7553 -0.1915 9467TIP3 H193506 5.730 9.406 1.473 -0.4608 0.5063 0.8287 9467TIP3 H293507 5.736 9.312 1.355 -2.3771 2.0243 -0.5583 9468TIP3 OH293508 5.546 4.346 13.502 -0.0032 0.3299 -0.0491 9468TIP3 H193509 5.523 4.289 13.429 -2.3191 0.7355 0.2925 9468TIP3 H293510 5.616 4.402 13.468 2.2778 -2.5028 -0.4356 9469TIP3 OH293511 1.793 10.376 10.593 -0.4518 0.5588 -0.9501 9469TIP3 H193512 1.830 10.309 10.651 0.7398 -0.7651 -3.1128 9469TIP3 H293513 1.705 10.344 10.572 -0.4566 0.4670 -0.7902 9470TIP3 OH293514 7.683 2.514 5.261 0.0485 0.1861 0.1135 9470TIP3 H193515 7.749 2.560 5.311 -1.5015 1.0189 1.5039 9470TIP3 H293516 7.669 2.432 5.308 1.0355 -0.6344 -0.9622 9471TIP3 OH293517 3.796 0.147 4.241 -0.7401 -0.4589 -0.2149 9471TIP3 H193518 3.736 0.156 4.315 0.0098 -0.5362 0.4114 9471TIP3 H293519 3.878 0.119 4.280 0.0215 0.6679 -0.9337 9472TIP3 OH293520 12.060 8.514 1.952 0.7269 0.1573 -0.0617 9472TIP3 H193521 12.078 8.549 1.864 0.6833 0.2008 -0.0539 9472TIP3 H293522 12.130 8.452 1.968 0.1149 -0.7014 -0.5976 9473TIP3 OH293523 7.548 9.496 11.507 0.1532 0.4710 -0.2978 9473TIP3 H193524 7.585 9.529 11.425 -0.5123 1.1902 -0.3211 9473TIP3 H293525 7.578 9.558 11.574 0.1641 0.2533 -0.0990 9474TIP3 OH293526 6.875 0.523 5.739 -0.2533 -0.0853 0.7545 9474TIP3 H193527 6.913 0.586 5.800 1.8321 0.2314 -0.7622 9474TIP3 H293528 6.834 0.576 5.671 -1.7377 -0.4349 1.3300 9475TIP3 OH293529 8.859 7.010 13.309 0.6926 -0.0379 0.5178 9475TIP3 H193530 8.899 6.928 13.337 -0.1709 -0.2338 1.2206 9475TIP3 H293531 8.786 6.983 13.253 1.2117 0.2955 -0.3225 9476TIP3 OH293532 8.235 2.598 3.780 0.0236 0.2935 0.4035 9476TIP3 H193533 8.180 2.524 3.753 -0.0246 0.6451 -0.4996 9476TIP3 H293534 8.173 2.671 3.791 0.2283 0.5380 -0.0288 9477TIP3 OH293535 3.701 5.861 12.208 -0.2216 0.2124 -0.1525 9477TIP3 H193536 3.674 5.923 12.276 -0.8020 0.7577 -0.8518 9477TIP3 H293537 3.739 5.788 12.255 0.3466 1.0438 0.7088 9478TIP3 OH293538 8.268 7.516 0.482 0.4880 -0.2662 -0.5779 9478TIP3 H193539 8.324 7.494 0.557 -0.0455 0.7218 0.1312 9478TIP3 H293540 8.192 7.460 0.492 0.4444 -0.1792 -0.4042 9479TIP3 OH293541 10.960 8.789 2.877 0.4791 0.1642 -0.1467 9479TIP3 H193542 10.877 8.752 2.848 0.0280 1.0999 -0.0726 9479TIP3 H293543 10.977 8.748 2.962 0.7521 -0.9955 -0.7313 9480TIP3 OH293544 2.268 10.477 4.522 0.1581 -0.0023 0.0686 9480TIP3 H193545 2.294 10.411 4.587 -0.6572 1.0314 1.4958 9480TIP3 H293546 2.227 10.426 4.452 1.6033 -1.2017 0.0469 9481TIP3 OH293547 4.307 4.663 12.134 -0.2692 0.2700 0.0245 9481TIP3 H193548 4.254 4.718 12.077 1.9791 0.5856 -1.9158 9481TIP3 H293549 4.296 4.575 12.101 1.4370 0.5162 -1.3608 9482TIP3 OH293550 4.006 1.152 1.022 -0.4255 -0.0966 0.2838 9482TIP3 H193551 3.940 1.164 1.090 -1.1626 -1.2667 -0.1947 9482TIP3 H293552 3.955 1.142 0.941 0.3587 -0.5477 -0.1632 9483TIP3 OH293553 2.084 11.623 9.399 -0.0909 -0.1898 -0.3962 9483TIP3 H193554 2.079 11.548 9.458 0.7003 0.6914 0.8145 9483TIP3 H293555 2.174 11.654 9.406 -0.2116 0.4511 -1.4344 9484TIP3 OH293556 4.491 1.677 12.848 0.0707 -0.4081 -0.4887 9484TIP3 H193557 4.454 1.636 12.926 2.2171 -0.2578 0.6906 9484TIP3 H293558 4.415 1.695 12.792 -1.3510 -2.1553 0.7559 9485TIP3 OH293559 3.338 9.814 1.471 0.1641 -0.3655 0.2715 9485TIP3 H193560 3.251 9.852 1.483 -0.2146 -1.5975 1.8528 9485TIP3 H293561 3.321 9.726 1.437 0.8658 -0.2189 -0.4845 9486TIP3 OH293562 2.154 9.761 2.078 -0.4757 -0.5022 0.4631 9486TIP3 H193563 2.081 9.720 2.031 -1.1135 0.1175 0.8853 9486TIP3 H293564 2.174 9.839 2.028 -0.3989 -0.4356 0.5965 9487TIP3 OH293565 10.935 2.206 12.990 0.2961 0.5188 0.5395 9487TIP3 H193566 10.840 2.201 12.979 0.5124 -0.6638 -1.1316 9487TIP3 H293567 10.950 2.187 13.082 -1.0981 1.0825 0.9070 9488TIP3 OH293568 9.123 9.612 12.716 0.0736 -0.0252 -0.3639 9488TIP3 H193569 9.144 9.562 12.795 0.0329 1.6234 0.7472 9488TIP3 H293570 9.048 9.666 12.741 0.2815 0.7964 -1.4131 9489TIP3 OH293571 8.252 9.393 0.223 0.3152 -0.2990 0.7581 9489TIP3 H193572 8.250 9.368 0.130 0.3065 -1.6163 1.0942 9489TIP3 H293573 8.292 9.480 0.223 -0.1354 -0.0601 -0.5246 9490TIP3 OH293574 2.173 2.758 11.190 0.2152 -0.4197 -0.3075 9490TIP3 H193575 2.266 2.751 11.168 0.6011 1.9041 0.3229 9490TIP3 H293576 2.141 2.829 11.134 -0.2457 1.3663 2.0571 9491TIP3 OH293577 7.199 3.680 11.848 0.0635 -0.2623 0.1432 9491TIP3 H193578 7.233 3.701 11.936 -0.5263 0.9051 0.1181 9491TIP3 H293579 7.272 3.637 11.804 0.6441 -0.1266 0.9402 9492TIP3 OH293580 5.109 2.919 3.182 -0.4968 0.2739 -0.0455 9492TIP3 H193581 5.133 3.000 3.137 1.3859 -0.0465 0.2745 9492TIP3 H293582 5.031 2.888 3.137 -1.1501 2.1587 -0.2928 9493TIP3 OH293583 9.380 10.566 4.644 0.0429 0.2110 -0.1028 9493TIP3 H193584 9.303 10.565 4.587 0.5912 0.7429 -0.8748 9493TIP3 H293585 9.417 10.654 4.633 1.0621 -0.2176 -0.1525 9494TIP3 OH293586 0.031 7.021 3.133 0.0656 -0.0573 0.0486 9494TIP3 H193587 0.065 7.000 3.220 -0.4887 1.7342 0.7522 9494TIP3 H293588 0.109 7.046 3.082 0.4919 -1.8647 -0.2570 9495TIP3 OH293589 1.060 9.357 10.929 -0.1163 0.0278 0.7180 9495TIP3 H193590 1.126 9.407 10.977 -0.4365 0.2150 0.9740 9495TIP3 H293591 1.000 9.423 10.894 -0.5492 -0.1694 1.0678 9496TIP3 OH293592 5.342 5.701 1.961 -0.2560 -0.9768 0.7153 9496TIP3 H193593 5.311 5.738 1.878 0.0023 -2.2180 0.0408 9496TIP3 H293594 5.315 5.765 2.027 1.6984 1.3338 -0.5299 9497TIP3 OH293595 5.668 7.993 12.329 0.2125 0.0387 -0.5057 9497TIP3 H193596 5.714 8.056 12.272 -0.7103 0.8292 -0.4047 9497TIP3 H293597 5.631 7.929 12.268 1.1677 -0.4220 -0.6106 9498TIP3 OH293598 7.843 3.822 11.084 0.7447 0.4284 0.0369 9498TIP3 H193599 7.838 3.868 11.167 1.1485 1.0302 -0.2654 9498TIP3 H293600 7.901 3.748 11.101 -0.5538 -0.4674 0.7389 9499TIP3 OH293601 2.549 11.065 1.705 0.2448 0.0946 0.3899 9499TIP3 H193602 2.551 10.973 1.680 0.0232 -0.2520 1.6299 9499TIP3 H293603 2.518 11.066 1.795 2.6876 1.1757 1.3169 9500TIP3 OH293604 6.015 1.386 2.452 0.4708 0.3886 0.1567 9500TIP3 H193605 5.969 1.469 2.439 0.1182 0.2433 0.4450 9500TIP3 H293606 5.948 1.327 2.487 0.9556 0.2535 0.8745 9501TIP3 OH293607 10.306 10.807 12.709 -0.1649 -0.2108 0.9197 9501TIP3 H193608 10.285 10.806 12.802 0.4319 -2.4704 1.0785 9501TIP3 H293609 10.222 10.824 12.666 -1.0840 -2.2302 1.7937 9502TIP3 OH293610 0.979 10.229 11.052 0.6325 -0.3159 0.2579 9502TIP3 H193611 0.959 10.148 11.099 -0.4717 -0.3141 -0.1853 9502TIP3 H293612 0.952 10.211 10.962 -0.3210 0.7814 0.3032 9503TIP3 OH293613 10.255 9.257 9.721 0.0922 0.3707 0.4253 9503TIP3 H193614 10.209 9.173 9.714 1.0835 -0.1756 0.3913 9503TIP3 H293615 10.311 9.260 9.644 1.2330 0.3302 1.2289 9504TIP3 OH293616 1.057 5.927 2.274 0.7283 -0.0344 -0.0301 9504TIP3 H193617 0.981 5.880 2.308 0.4818 -0.9871 -1.7593 9504TIP3 H293618 1.122 5.924 2.345 -0.9767 1.2634 1.6900 9505TIP3 OH293619 2.973 4.588 10.207 0.3934 -0.2599 -0.1653 9505TIP3 H193620 2.986 4.642 10.128 2.0184 -0.1187 0.1703 9505TIP3 H293621 2.878 4.585 10.218 0.1985 2.9596 0.0510 9506TIP3 OH293622 0.079 11.274 0.680 0.9473 -0.5327 0.6525 9506TIP3 H193623 0.049 11.332 0.610 -1.7632 0.7035 2.6731 9506TIP3 H293624 0.146 11.324 0.726 -0.4308 0.5305 1.5733 9507TIP3 OH293625 4.410 1.484 14.088 0.0156 0.7476 -0.3645 9507TIP3 H193626 4.331 1.436 14.064 -0.4707 1.9453 -1.2703 9507TIP3 H293627 4.477 1.452 14.027 -0.2979 1.1774 -0.9438 9508TIP3 OH293628 8.131 8.413 10.673 -0.2285 0.5503 0.2912 9508TIP3 H193629 8.134 8.325 10.637 -0.7236 1.0326 -0.9934 9508TIP3 H293630 8.199 8.461 10.626 -2.1769 1.7052 -1.5406 9509TIP3 OH293631 10.159 11.980 13.628 -0.0294 -0.1068 -0.1093 9509TIP3 H193632 10.074 11.936 13.638 -0.5920 1.0498 0.4770 9509TIP3 H293633 10.140 12.072 13.649 1.4093 0.1358 0.2112 9510TIP3 OH293634 6.994 10.864 12.199 -0.0575 0.2389 -0.0093 9510TIP3 H193635 6.908 10.836 12.230 0.7571 -0.2292 1.8969 9510TIP3 H293636 6.988 10.856 12.103 -1.8412 -0.5969 0.1327 9511TIP3 OH293637 9.177 7.451 12.311 -0.3319 -0.0712 0.6078 9511TIP3 H193638 9.147 7.540 12.291 -1.3387 -0.5902 -0.3250 9511TIP3 H293639 9.197 7.413 12.225 1.2977 -0.3684 1.0774 9512TIP3 OH293640 7.408 4.823 3.730 0.1594 0.4996 0.0587 9512TIP3 H193641 7.460 4.743 3.736 -0.5018 0.1311 1.0874 9512TIP3 H293642 7.449 4.873 3.660 1.3727 -0.1672 0.2654 9513TIP3 OH293643 4.091 2.250 10.340 0.7996 0.2862 0.1084 9513TIP3 H193644 4.056 2.189 10.406 3.1573 -0.9671 0.3380 9513TIP3 H293645 4.106 2.195 10.263 3.2332 0.4471 0.4058 9514TIP3 OH293646 3.984 8.471 11.591 -0.1133 0.3192 -0.5497 9514TIP3 H193647 3.957 8.458 11.501 -2.2172 1.3990 -0.1318 9514TIP3 H293648 4.057 8.534 11.586 -2.2682 2.9500 -1.3924 9515TIP3 OH293649 12.123 3.985 12.866 -0.0333 0.2502 -0.0876 9515TIP3 H193650 12.035 3.998 12.831 -0.4813 0.5404 1.1193 9515TIP3 H293651 12.118 3.901 12.912 -0.2057 1.1184 1.5326 9516TIP3 OH293652 8.019 10.889 9.644 0.2183 0.0348 -0.0817 9516TIP3 H193653 8.080 10.913 9.714 -1.5945 -0.4047 1.7497 9516TIP3 H293654 7.996 10.798 9.663 -2.3557 0.7059 0.4373 9517TIP3 OH293655 9.347 6.400 9.426 -0.2208 -0.0707 0.2928 9517TIP3 H193656 9.315 6.331 9.484 0.4368 0.1065 0.8862 9517TIP3 H293657 9.373 6.471 9.485 1.0895 -0.1397 -0.1504 9518TIP3 OH293658 11.971 10.130 11.990 -0.8795 0.5163 0.4839 9518TIP3 H193659 12.007 10.125 11.902 -0.7596 0.7228 0.5201 9518TIP3 H293660 12.044 10.160 12.044 -0.5695 -0.8837 0.8822 9519TIP3 OH293661 12.062 7.361 10.271 0.5809 -0.2361 -0.0971 9519TIP3 H193662 12.113 7.343 10.349 1.6482 0.5282 -0.5852 9519TIP3 H293663 11.987 7.302 10.276 1.3816 -1.2012 0.7768 9520TIP3 OH293664 3.273 2.887 10.216 -0.4218 -0.0398 0.1280 9520TIP3 H193665 3.234 2.973 10.228 2.1779 1.2308 0.2145 9520TIP3 H293666 3.239 2.856 10.132 -0.6378 1.5159 -0.3797 9521TIP3 OH293667 11.812 4.938 12.260 -0.1152 -0.5927 0.0541 9521TIP3 H193668 11.725 4.974 12.243 0.6272 1.4468 0.3354 9521TIP3 H293669 11.833 4.968 12.348 1.7517 0.8323 -0.8232 9522TIP3 OH293670 6.165 8.629 4.050 -0.2853 -0.0290 0.3402 9522TIP3 H193671 6.200 8.718 4.054 1.2088 -0.4659 -1.6189 9522TIP3 H293672 6.077 8.639 4.014 0.1110 0.6096 -0.4702 9523TIP3 OH293673 6.785 9.347 3.334 0.2281 0.0934 -0.1120 9523TIP3 H193674 6.858 9.285 3.338 0.6252 0.5787 0.3588 9523TIP3 H293675 6.773 9.376 3.424 0.4248 1.1195 -0.3993 9524TIP3 OH293676 6.553 3.197 13.650 0.1079 0.4696 0.0232 9524TIP3 H193677 6.614 3.200 13.724 -0.9171 1.3811 0.8628 9524TIP3 H293678 6.475 3.156 13.686 0.1670 -0.5960 -1.0183 9525TIP3 OH293679 3.036 9.014 5.148 -0.1758 -0.5146 -0.6155 9525TIP3 H193680 3.114 9.010 5.092 0.3025 -2.1796 0.0780 9525TIP3 H293681 3.071 9.035 5.235 -1.0590 3.6288 -1.0588 9526TIP3 OH293682 2.745 1.419 3.364 -0.1732 0.8754 0.2046 9526TIP3 H193683 2.681 1.382 3.425 -0.2509 -0.9738 -0.8869 9526TIP3 H293684 2.814 1.455 3.419 -0.7150 0.1607 1.3810 9527TIP3 OH293685 2.703 4.363 12.112 -0.4127 -0.0131 -0.5528 9527TIP3 H193686 2.645 4.300 12.155 -0.2691 -0.1274 -0.5272 9527TIP3 H293687 2.647 4.439 12.096 -0.2095 0.4322 0.7747 9528TIP3 OH293688 11.282 6.869 1.364 -0.1369 0.0641 -0.4599 9528TIP3 H193689 11.294 6.778 1.389 -0.9728 0.0491 -0.0670 9528TIP3 H293690 11.222 6.904 1.431 0.6535 1.0606 -0.2511 9529TIP3 OH293691 11.630 3.764 2.215 -0.0544 -0.1114 0.2684 9529TIP3 H193692 11.537 3.743 2.226 0.5227 -3.1638 0.2203 9529TIP3 H293693 11.664 3.769 2.304 0.1723 -1.4677 0.2742 9530TIP3 OH293694 3.559 9.833 13.223 -0.1189 0.1015 -0.4676 9530TIP3 H193695 3.586 9.921 13.196 -0.0903 0.6030 1.0639 9530TIP3 H293696 3.464 9.833 13.213 -0.3391 0.9680 1.1950 9531TIP3 OH293697 7.421 2.863 12.751 0.6317 0.2020 0.6932 9531TIP3 H193698 7.328 2.842 12.740 0.3344 0.0939 2.9686 9531TIP3 H293699 7.422 2.947 12.797 1.6758 0.2895 0.5444 9532TIP3 OH293700 2.082 9.771 4.582 -0.4287 0.3004 0.3652 9532TIP3 H193701 2.174 9.777 4.609 -0.0339 2.2289 -1.1769 9532TIP3 H293702 2.047 9.859 4.597 -1.4887 0.1062 -0.8003 9533TIP3 OH293703 5.291 1.444 2.547 -0.7395 -0.1675 -0.7675 9533TIP3 H193704 5.248 1.450 2.632 1.1026 -1.9895 0.3653 9533TIP3 H293705 5.324 1.533 2.530 -1.2642 0.2474 0.3114 9534TIP3 OH293706 7.641 2.265 0.118 0.1619 -0.1208 -0.0187 9534TIP3 H193707 7.607 2.326 0.052 0.3780 0.5846 0.5132 9534TIP3 H293708 7.729 2.243 0.086 1.4023 2.3803 1.3708 9535TIP3 OH293709 0.781 8.204 11.519 -0.4968 0.1256 -0.2047 9535TIP3 H193710 0.688 8.224 11.504 -0.9224 -1.1522 0.5338 9535TIP3 H293711 0.780 8.122 11.569 1.0749 -0.7207 -1.4533 9536TIP3 OH293712 3.570 7.751 1.415 0.1815 -0.2454 0.4204 9536TIP3 H193713 3.633 7.689 1.451 -0.5339 -0.8960 0.5860 9536TIP3 H293714 3.613 7.786 1.337 1.1528 0.0858 1.0872 9537TIP3 OH293715 0.186 11.322 13.227 -0.2044 0.5418 -0.0549 9537TIP3 H193716 0.238 11.277 13.293 -1.6142 0.1555 0.8329 9537TIP3 H293717 0.116 11.364 13.276 -0.1559 1.9294 -1.1067 9538TIP3 OH293718 2.304 1.174 11.389 -0.2646 0.1491 0.2994 9538TIP3 H193719 2.240 1.109 11.363 0.4923 -1.0425 1.3110 9538TIP3 H293720 2.383 1.152 11.339 -0.0621 0.4022 0.4990 9539TIP3 OH293721 4.575 2.965 10.571 0.5005 -0.4106 -0.2566 9539TIP3 H193722 4.504 2.984 10.509 0.5477 0.3416 -0.0933 9539TIP3 H293723 4.642 3.030 10.551 0.4803 -0.0998 0.6381 9540TIP3 OH293724 8.434 12.040 13.102 0.0199 -0.1009 -0.4920 9540TIP3 H193725 8.359 11.979 13.102 0.1201 -0.2388 -1.6008 9540TIP3 H293726 8.404 12.114 13.050 1.0138 -0.6351 -1.8772 9541TIP3 OH293727 0.390 6.159 2.950 -0.4759 -0.0144 0.0447 9541TIP3 H193728 0.484 6.142 2.964 -0.3380 1.0280 0.4371 9541TIP3 H293729 0.382 6.254 2.955 -1.5129 -0.0752 -0.3117 9542TIP3 OH293730 1.343 8.511 1.606 -0.3730 -0.0037 0.0549 9542TIP3 H193731 1.325 8.598 1.641 -1.0154 0.6060 -1.6933 9542TIP3 H293732 1.264 8.489 1.556 -0.3322 -1.7133 0.6949 9543TIP3 OH293733 11.668 4.816 14.126 0.4443 0.0642 0.2335 9543TIP3 H193734 11.696 4.734 14.086 -1.3610 -0.1632 -0.6584 9543TIP3 H293735 11.572 4.813 14.122 0.3338 2.1572 0.2916 9544TIP3 OH293736 11.892 3.003 11.929 -0.1566 0.0671 0.1373 9544TIP3 H193737 11.973 3.054 11.920 0.7740 -1.4085 -0.1845 9544TIP3 H293738 11.922 2.917 11.958 -1.6765 -0.3705 0.4704 9545TIP3 OH293739 10.761 7.425 11.089 -0.2349 -0.2113 0.5908 9545TIP3 H193740 10.770 7.372 11.168 1.0437 0.5164 0.9581 9545TIP3 H293741 10.811 7.378 11.022 -1.2524 -0.7862 0.2011 9546TIP3 OH293742 2.267 9.072 2.646 -0.4037 -0.0318 0.2374 9546TIP3 H193743 2.208 9.054 2.719 -1.6519 -1.2174 -0.9943 9546TIP3 H293744 2.351 9.035 2.673 0.0181 2.1320 2.2312 9547TIP3 OH293745 3.832 11.478 13.809 -0.5878 -0.4360 0.4322 9547TIP3 H193746 3.917 11.446 13.778 -1.3842 -1.9626 -0.2794 9547TIP3 H293747 3.829 11.454 13.901 -0.5617 -1.0857 0.2677 9548TIP3 OH293748 6.624 6.729 3.885 -0.2948 -0.3169 -0.1107 9548TIP3 H193749 6.669 6.692 3.809 1.6472 2.5197 -0.5272 9548TIP3 H293750 6.547 6.674 3.897 0.3886 -2.0775 -2.8837 9549TIP3 OH293751 8.242 10.519 3.061 0.0500 -0.3587 0.5570 9549TIP3 H193752 8.270 10.481 3.144 -1.2377 -0.8944 0.7685 9549TIP3 H293753 8.323 10.529 3.011 1.2060 1.9819 2.6272 9550TIP3 OH293754 9.293 4.936 11.755 0.1022 -0.0396 -0.4036 9550TIP3 H193755 9.315 4.843 11.767 -0.0014 -0.1918 -1.3388 9550TIP3 H293756 9.328 4.958 11.669 1.9881 1.3693 0.6421 9551TIP3 OH293757 8.642 2.880 9.046 0.3849 0.2913 0.1783 9551TIP3 H193758 8.558 2.926 9.058 0.0284 0.0749 -1.3613 9551TIP3 H293759 8.706 2.950 9.037 -0.1363 0.5585 -1.9993 9552TIP3 OH293760 10.927 5.236 9.112 -0.0951 -0.7787 -0.0708 9552TIP3 H193761 10.901 5.159 9.163 -0.9060 -0.7008 -0.3473 9552TIP3 H293762 11.000 5.273 9.161 0.5110 -1.8912 -0.0914 9553TIP3 OH293763 6.548 10.469 3.831 0.2635 0.3459 -0.0077 9553TIP3 H193764 6.604 10.401 3.793 0.6438 1.2142 -1.0568 9553TIP3 H293765 6.605 10.546 3.838 -0.0151 0.4301 1.6477 9554TIP3 OH293766 11.049 6.744 2.019 -0.1068 -0.6529 0.4762 9554TIP3 H193767 11.135 6.743 2.061 0.2876 -0.2130 -0.3100 9554TIP3 H293768 10.990 6.706 2.085 0.5219 -0.1368 1.3594 9555TIP3 OH293769 1.283 4.746 3.455 0.4756 0.2080 -0.2578 9555TIP3 H193770 1.256 4.830 3.418 -0.9506 0.1276 0.5299 9555TIP3 H293771 1.201 4.698 3.470 0.9258 0.2112 2.8960 9556TIP3 OH293772 5.120 1.345 1.036 -0.1842 0.6920 -0.2743 9556TIP3 H193773 5.063 1.372 0.963 -0.4169 1.7778 0.2893 9556TIP3 H293774 5.208 1.350 0.999 -0.3625 0.2254 -0.7840 9557TIP3 OH293775 5.548 0.938 12.784 0.1887 0.0588 0.3940 9557TIP3 H193776 5.538 0.882 12.707 -1.3563 1.0099 -0.1545 9557TIP3 H293777 5.510 1.022 12.758 1.3763 1.0148 1.5792 9558TIP3 OH293778 0.031 11.856 5.591 0.5900 -0.4880 -0.1655 9558TIP3 H193779 0.106 11.797 5.582 0.7161 -0.8353 2.5154 9558TIP3 H293780 0.065 11.941 5.560 1.4364 -1.0630 -0.8773 9559TIP3 OH293781 10.816 11.020 5.028 -0.5415 0.2844 1.0930 9559TIP3 H193782 10.791 11.097 4.976 1.2214 0.5390 0.5423 9559TIP3 H293783 10.828 11.054 5.117 -1.8316 0.1988 1.3196 9560TIP3 OH293784 0.523 4.777 4.530 -0.1200 0.4205 -0.0181 9560TIP3 H193785 0.554 4.853 4.480 2.9921 0.3487 1.5609 9560TIP3 H293786 0.577 4.777 4.609 -1.6696 -2.1147 1.1610 9561TIP3 OH293787 6.607 10.140 0.068 0.0195 0.5241 -0.0234 9561TIP3 H193788 6.570 10.186 14.226 -3.9628 0.0240 1.3844 9561TIP3 H293789 6.649 10.063 0.032 -1.1421 0.6712 -1.8055 9562TIP3 OH293790 9.448 6.876 13.973 -0.4181 0.7875 -0.4388 9562TIP3 H193791 9.528 6.869 14.025 -2.0103 -3.3743 1.9649 9562TIP3 H293792 9.390 6.930 14.026 0.1096 2.2550 -1.3004 9563TIP3 OH293793 7.975 7.141 12.396 0.3653 -0.2325 0.0374 9563TIP3 H193794 7.951 7.214 12.339 -0.5768 -0.2939 0.3330 9563TIP3 H293795 7.995 7.069 12.336 -3.3942 -1.2075 -0.3423 9564TIP3 OH293796 11.110 11.881 12.244 0.2216 -0.2774 0.5148 9564TIP3 H193797 11.061 11.889 12.326 0.0104 -0.0198 0.3655 9564TIP3 H293798 11.195 11.846 12.270 -0.6495 -2.5336 0.5895 9565TIP3 OH293799 7.209 5.184 10.278 -0.1074 -0.5188 0.6880 9565TIP3 H193800 7.181 5.164 10.367 -2.0398 0.9176 0.4778 9565TIP3 H293801 7.127 5.189 10.228 0.7726 0.6860 -0.7190 9566TIP3 OH293802 3.847 3.248 9.334 0.2986 -0.8784 0.1253 9566TIP3 H193803 3.768 3.277 9.379 0.1233 -1.2788 0.0863 9566TIP3 H293804 3.919 3.280 9.388 0.1992 1.5599 -1.0683 9567TIP3 OH293805 0.012 4.881 1.123 -0.0272 -0.6118 -0.2238 9567TIP3 H193806 0.084 4.840 1.170 -0.6110 -0.6820 0.6278 9567TIP3 H293807 12.198 4.824 1.140 -0.3586 -0.3730 -0.8464 9568TIP3 OH293808 8.603 10.847 4.971 0.6023 -0.4268 0.8126 9568TIP3 H193809 8.630 10.938 4.981 0.3837 -0.2846 0.2002 9568TIP3 H293810 8.682 10.802 4.941 0.6056 -0.3544 0.7104 9569TIP3 OH293811 6.074 10.468 5.816 -0.6597 -0.4848 0.5508 9569TIP3 H193812 6.070 10.564 5.808 1.3901 -0.4315 -0.5319 9569TIP3 H293813 5.997 10.445 5.868 -2.0501 1.6054 -0.4188 9570TIP3 OH293814 3.415 9.792 3.253 0.3220 0.0969 -0.3512 9570TIP3 H193815 3.338 9.767 3.303 -1.5492 -0.5830 -3.3017 9570TIP3 H293816 3.487 9.791 3.317 -2.0872 1.1011 2.6026 9571TIP3 OH293817 1.926 7.863 9.008 -0.8204 0.5346 -0.0701 9571TIP3 H193818 1.907 7.857 9.101 1.1323 -0.6781 0.2967 9571TIP3 H293819 1.902 7.953 8.984 -1.4553 0.8190 1.5454 9572TIP3 OH293820 7.892 3.270 0.662 -0.8894 -0.2365 1.1003 9572TIP3 H193821 7.966 3.315 0.623 -0.7413 -1.5939 -0.2823 9572TIP3 H293822 7.816 3.297 0.610 -0.9486 -0.8226 0.8715 9573TIP3 OH293823 1.203 6.828 1.637 -0.8451 0.2701 0.0528 9573TIP3 H193824 1.154 6.769 1.579 -0.3270 -0.4155 0.2874 9573TIP3 H293825 1.253 6.884 1.578 -1.1216 0.2745 -0.1770 9574TIP3 OH293826 1.967 7.942 10.437 -0.0987 -0.7123 -0.2319 9574TIP3 H193827 1.882 7.979 10.463 0.2752 -1.5943 2.6082 9574TIP3 H293828 1.960 7.849 10.459 1.3454 -0.9576 -0.7302 9575TIP3 OH293829 9.574 3.156 4.544 0.2972 -0.0228 -0.2331 9575TIP3 H193830 9.488 3.116 4.534 0.3481 0.1691 -1.6593 9575TIP3 H293831 9.633 3.082 4.557 0.1814 -0.3380 -1.3439 9576TIP3 OH293832 3.300 5.940 0.448 -0.5934 0.0423 0.3088 9576TIP3 H193833 3.325 5.971 0.361 1.0972 -1.1013 0.3390 9576TIP3 H293834 3.244 5.864 0.431 -0.8546 0.2485 0.2355 9577TIP3 OH293835 8.034 2.322 1.768 -0.0468 -0.6266 0.1677 9577TIP3 H193836 7.976 2.395 1.793 -0.7706 -1.7463 1.9690 9577TIP3 H293837 8.106 2.364 1.721 -0.9022 1.1531 0.3580 9578TIP3 OH293838 6.619 0.326 10.043 0.7558 0.1339 -0.1729 9578TIP3 H193839 6.567 0.246 10.053 0.6776 0.3328 1.3324 9578TIP3 H293840 6.707 0.295 10.024 0.3746 -0.2467 -1.3584 9579TIP3 OH293841 9.061 7.872 0.572 -0.7550 -0.5660 -0.3619 9579TIP3 H193842 9.021 7.906 0.492 -0.8701 -2.3782 -1.1196 9579TIP3 H293843 9.142 7.830 0.543 -0.6514 -0.9992 0.5147 9580TIP3 OH293844 9.117 1.625 1.711 0.0699 -0.5461 -0.0367 9580TIP3 H193845 9.073 1.540 1.719 -1.1481 0.1402 1.2027 9580TIP3 H293846 9.098 1.654 1.622 0.9103 -1.7721 -0.6344 9581TIP3 OH293847 0.275 4.113 1.952 -0.1196 0.0060 -0.3538 9581TIP3 H193848 0.316 4.195 1.926 2.0050 -0.3073 1.6543 9581TIP3 H293849 0.242 4.130 2.041 -0.5592 -1.0234 -0.3081 9582TIP3 OH293850 5.683 11.084 12.409 0.2147 -0.1469 0.0620 9582TIP3 H193851 5.684 11.080 12.313 -0.9287 0.8197 0.0015 9582TIP3 H293852 5.596 11.115 12.432 0.4962 -0.2885 1.4275 9583TIP3 OH293853 8.192 1.220 3.010 -0.1912 0.0273 -0.6195 9583TIP3 H193854 8.177 1.173 2.928 -1.4119 0.5427 -0.7062 9583TIP3 H293855 8.222 1.307 2.982 2.1720 -0.6636 -0.4593 9584TIP3 OH293856 7.632 6.145 11.828 -0.5317 0.1956 -0.3596 9584TIP3 H193857 7.623 6.147 11.923 0.4755 2.4729 -0.2619 9584TIP3 H293858 7.662 6.232 11.804 2.6272 -1.2630 -2.4437 9585TIP3 OH293859 9.305 9.604 12.451 0.5500 0.3710 -0.4341 9585TIP3 H193860 9.325 9.622 12.359 0.6964 -0.7759 -0.6347 9585TIP3 H293861 9.312 9.690 12.493 0.8336 0.8576 -1.4216 9586TIP3 OH293862 0.127 8.117 13.737 0.0470 0.4955 0.2801 9586TIP3 H193863 0.083 8.121 13.652 -0.0112 -1.3803 0.1802 9586TIP3 H293864 0.154 8.025 13.746 0.1088 0.6628 2.2697 9587TIP3 OH293865 11.927 9.367 13.952 0.2544 0.6126 -0.2924 9587TIP3 H193866 11.874 9.302 13.998 -0.6258 0.8649 -0.9021 9587TIP3 H293867 11.950 9.431 14.019 -0.6760 0.7757 -0.1113 9588TIP3 OH293868 5.879 5.122 13.217 -0.0931 0.1837 -0.3983 9588TIP3 H193869 5.925 5.038 13.211 -0.4611 -0.0635 0.1079 9588TIP3 H293870 5.789 5.102 13.189 -0.5386 0.0909 0.9943 9589TIP3 OH293871 4.692 9.583 5.023 -0.0742 0.1221 -0.5873 9589TIP3 H193872 4.637 9.619 5.092 1.3028 -0.6672 0.9954 9589TIP3 H293873 4.679 9.488 5.028 0.1930 0.0377 -1.2821 9590TIP3 OH293874 7.810 7.828 10.032 -0.2985 -0.2901 -0.3033 9590TIP3 H193875 7.798 7.900 9.970 -1.8064 -0.5402 -0.3339 9590TIP3 H293876 7.724 7.785 10.035 0.6126 -2.2101 -0.4363 9591TIP3 OH293877 3.651 4.496 3.382 -0.2436 0.1323 0.3700 9591TIP3 H193878 3.634 4.508 3.475 1.1768 -0.8420 0.7906 9591TIP3 H293879 3.680 4.405 3.374 -0.4115 0.1768 -1.0351 9592TIP3 OH293880 0.156 4.265 9.811 -0.1321 0.4325 0.4914 9592TIP3 H193881 0.063 4.288 9.810 0.1760 2.0167 -2.6409 9592TIP3 H293882 0.198 4.338 9.856 -0.2995 0.1442 1.1231 9593TIP3 OH293883 1.320 1.562 3.949 -0.6179 0.1792 0.5391 9593TIP3 H193884 1.231 1.571 3.983 -1.4511 -1.8342 -0.9385 9593TIP3 H293885 1.333 1.468 3.940 1.2427 0.4827 -0.3795 9594TIP3 OH293886 2.156 9.103 10.874 0.2033 -0.5039 0.1674 9594TIP3 H193887 2.121 9.101 10.785 2.0064 -0.7394 -0.5945 9594TIP3 H293888 2.112 9.177 10.916 -0.4651 -0.2026 -1.0200 9595TIP3 OH293889 0.500 9.601 0.097 -0.4895 -0.6888 -0.2991 9595TIP3 H193890 0.532 9.690 0.112 0.3031 -0.9560 -0.3554 9595TIP3 H293891 0.571 9.545 0.127 -1.4716 -1.3323 0.9197 9596TIP3 OH293892 8.665 1.763 11.440 -0.0138 0.2125 0.0358 9596TIP3 H193893 8.637 1.833 11.499 0.3375 0.9607 -0.6648 9596TIP3 H293894 8.584 1.733 11.398 0.0852 1.7610 -1.3313 9597TIP3 OH293895 7.698 11.804 10.965 0.1301 -0.4454 -0.4816 9597TIP3 H193896 7.634 11.740 10.995 -1.8776 1.0459 -1.3697 9597TIP3 H293897 7.727 11.770 10.880 -0.5370 -0.4515 -0.7132 9598TIP3 OH293898 8.640 0.019 11.268 -0.1862 -0.7667 0.5112 9598TIP3 H193899 8.662 0.045 11.357 0.0796 0.3686 0.1265 9598TIP3 H293900 8.565 12.221 11.278 -2.7252 2.3202 1.3086 9599TIP3 OH293901 11.989 2.996 4.287 0.3344 0.6554 0.0499 9599TIP3 H193902 12.042 3.071 4.315 1.1707 0.6102 -1.3096 9599TIP3 H293903 12.042 2.952 4.220 -0.7409 -0.3428 -0.1955 9600TIP3 OH293904 3.061 9.853 4.178 0.0347 -0.1314 -0.5658 9600TIP3 H193905 3.025 9.941 4.175 -0.2951 -0.2880 -1.4391 9600TIP3 H293906 3.087 9.841 4.269 -2.9202 -0.3214 0.3605 9601TIP3 OH293907 9.166 10.881 11.663 -0.0724 -0.4459 -0.0295 9601TIP3 H193908 9.115 10.956 11.632 -0.5450 -0.2542 1.1711 9601TIP3 H293909 9.205 10.844 11.584 -1.1732 0.0739 -0.8334 9602TIP3 OH293910 0.124 8.907 12.299 0.2097 0.2256 -0.1032 9602TIP3 H193911 0.102 8.952 12.380 0.2636 -1.8395 1.1268 9602TIP3 H293912 0.191 8.843 12.325 -0.0916 -0.7739 -1.6786 9603TIP3 OH293913 0.862 3.091 2.661 0.5608 -0.5416 0.0290 9603TIP3 H193914 0.899 3.178 2.675 -0.5712 -0.0554 0.0330 9603TIP3 H293915 0.888 3.068 2.572 -0.5347 0.5211 -0.5992 9604TIP3 OH293916 1.613 7.027 10.163 -0.3479 -0.1036 -0.0468 9604TIP3 H193917 1.669 7.074 10.225 0.8928 0.2238 -1.3546 9604TIP3 H293918 1.567 6.962 10.217 -0.5974 1.2719 1.4724 9605TIP3 OH293919 4.551 7.365 12.951 -0.3555 0.0726 -0.7649 9605TIP3 H193920 4.589 7.380 13.038 0.5714 -0.0286 -1.1389 9605TIP3 H293921 4.551 7.270 12.940 -0.2794 0.0950 -0.9607 9606TIP3 OH293922 10.846 1.269 10.027 -0.1843 0.3297 -0.4037 9606TIP3 H193923 10.827 1.190 9.977 1.6258 1.1805 -2.6066 9606TIP3 H293924 10.840 1.241 10.119 -1.4694 -1.8553 -1.0838 9607TIP3 OH293925 11.283 2.970 13.434 0.7042 0.4858 -0.6564 9607TIP3 H193926 11.320 3.041 13.381 0.8953 -0.1678 -1.4090 9607TIP3 H293927 11.252 2.906 13.370 0.4865 -0.0889 0.0176 9608TIP3 OH293928 1.448 0.234 10.921 0.4844 -0.0601 0.3746 9608TIP3 H193929 1.527 0.205 10.967 0.6694 0.5206 0.4201 9608TIP3 H293930 1.418 0.310 10.971 -0.7683 -0.9746 1.0712 9609TIP3 OH293931 10.339 1.496 12.040 0.1454 0.0506 -0.2347 9609TIP3 H193932 10.429 1.470 12.060 0.3948 1.3787 0.5204 9609TIP3 H293933 10.289 1.414 12.042 1.1865 -0.5957 0.1814 9610TIP3 OH293934 5.613 11.492 11.863 -0.5547 -0.2211 -0.1223 9610TIP3 H193935 5.677 11.564 11.865 1.5068 -1.9499 -0.6113 9610TIP3 H293936 5.662 11.416 11.894 -2.3891 -1.6535 -0.5991 9611TIP3 OH293937 3.082 8.714 12.789 -0.1594 0.5226 -0.3017 9611TIP3 H193938 3.140 8.643 12.759 1.0485 -0.0442 2.8953 9611TIP3 H293939 2.996 8.673 12.794 0.0158 0.0465 -0.9121 9612TIP3 OH293940 6.307 8.370 10.223 0.0086 0.4857 0.1510 9612TIP3 H193941 6.395 8.336 10.204 -0.0883 0.7680 -0.8752 9612TIP3 H293942 6.247 8.305 10.188 -0.2688 -0.7123 2.6190 9613TIP3 OH293943 1.252 6.795 12.477 0.0144 -0.7770 -0.4767 9613TIP3 H193944 1.202 6.728 12.431 -0.4458 0.4570 -1.8865 9613TIP3 H293945 1.185 6.854 12.513 0.4038 -1.1100 0.8485 9614TIP3 OH293946 1.880 0.407 4.104 -0.2530 0.2014 -0.2872 9614TIP3 H193947 1.808 0.351 4.075 0.4693 -1.3840 0.7672 9614TIP3 H293948 1.884 0.477 4.040 -2.0890 -0.2104 -0.9160 9615TIP3 OH293949 11.713 5.813 2.119 -0.3297 0.1763 0.3103 9615TIP3 H193950 11.648 5.751 2.151 -0.0580 0.6397 1.8241 9615TIP3 H293951 11.677 5.899 2.140 0.6807 0.4447 1.0628 9616TIP3 OH293952 12.226 1.482 14.181 -0.6206 0.1402 0.9608 9616TIP3 H193953 0.056 1.507 14.171 -0.9702 1.2894 0.4362 9616TIP3 H293954 12.199 1.452 14.094 -0.8839 0.3304 0.9749 9617TIP3 OH293955 9.116 7.673 0.885 -0.1649 0.0262 0.3084 9617TIP3 H193956 9.158 7.621 0.954 1.6178 1.1484 0.1522 9617TIP3 H293957 9.159 7.759 0.892 -1.0903 0.6322 -1.1771 9618TIP3 OH293958 10.641 10.576 11.329 0.0510 -0.1351 0.0225 9618TIP3 H193959 10.574 10.620 11.382 0.6936 1.0798 -0.1448 9618TIP3 H293960 10.598 10.560 11.245 0.2437 1.5240 -0.4243 9619TIP3 OH293961 0.518 8.074 3.841 -0.0894 0.2880 0.5214 9619TIP3 H193962 0.430 8.092 3.806 0.4193 0.8854 -0.4850 9619TIP3 H293963 0.531 7.981 3.827 -0.7818 0.0690 1.2138 9620TIP3 OH293964 8.545 5.860 9.559 0.3447 -0.1022 -0.4934 9620TIP3 H193965 8.566 5.950 9.535 0.7635 0.1078 0.6073 9620TIP3 H293966 8.546 5.859 9.654 1.0409 -1.4216 -0.4782 9621TIP3 OH293967 1.459 8.142 4.963 -0.3677 -0.3209 -0.5568 9621TIP3 H193968 1.429 8.161 4.875 0.6985 -2.3510 -1.4243 9621TIP3 H293969 1.539 8.090 4.951 1.0655 1.1757 1.6141 9622TIP3 OH293970 2.759 0.751 0.628 0.4810 0.8306 -0.2376 9622TIP3 H193971 2.751 0.771 0.535 2.2691 -1.6002 -1.0331 9622TIP3 H293972 2.845 0.787 0.652 0.5587 0.3869 0.1529 9623TIP3 OH293973 1.842 0.568 13.133 -0.1520 0.3836 -0.7590 9623TIP3 H193974 1.810 0.652 13.167 -0.4395 0.3727 -1.0014 9623TIP3 H293975 1.931 0.562 13.166 0.3664 1.4288 -1.8658 9624TIP3 OH293976 11.828 5.354 13.647 -0.1024 -0.6660 -0.0974 9624TIP3 H193977 11.911 5.325 13.685 -0.8119 -0.1817 1.9036 9624TIP3 H293978 11.853 5.421 13.584 1.0882 -1.3234 -0.3644 9625TIP3 OH293979 7.317 9.049 10.434 -0.8891 0.1403 0.5323 9625TIP3 H193980 7.372 9.034 10.357 -2.7060 1.0913 -1.0449 9625TIP3 H293981 7.374 9.095 10.496 -0.0892 1.8237 -1.3414 9626TIP3 OH293982 6.956 11.086 2.696 -0.0122 0.1708 -0.5046 9626TIP3 H193983 6.931 11.066 2.606 1.5082 -0.9625 -0.7187 9626TIP3 H293984 7.041 11.043 2.707 0.3166 1.1659 1.1487 9627TIP3 OH293985 8.457 3.857 10.762 0.7467 0.6230 0.1263 9627TIP3 H193986 8.396 3.822 10.697 0.1911 -1.2206 1.5456 9627TIP3 H293987 8.543 3.824 10.735 0.5902 0.2776 0.0384 9628TIP3 OH293988 1.304 6.075 12.030 -0.0394 -0.5369 0.3779 9628TIP3 H193989 1.222 6.113 12.000 0.6484 0.6075 -0.1370 9628TIP3 H293990 1.279 6.017 12.102 -1.0633 1.7404 1.9594 9629TIP3 OH293991 6.987 4.564 10.142 -0.5026 -0.1375 0.1871 9629TIP3 H193992 7.048 4.637 10.142 -0.1831 -0.3976 0.5908 9629TIP3 H293993 6.990 4.529 10.053 -0.4442 0.1655 0.0706 9630TIP3 OH293994 10.385 10.680 4.758 0.7366 0.0537 0.0924 9630TIP3 H193995 10.392 10.626 4.679 2.1294 0.1462 0.1147 9630TIP3 H293996 10.452 10.644 4.817 -0.8735 -0.5823 1.6028 9631TIP3 OH293997 7.412 1.574 10.387 0.3533 -1.0388 0.4724 9631TIP3 H193998 7.489 1.606 10.340 0.2439 -1.8797 -0.3174 9631TIP3 H293999 7.357 1.651 10.398 1.5618 -0.3043 1.5863 9632TIP3 OH294000 2.397 3.823 8.955 -0.3007 -0.2173 -0.3945 9632TIP3 H194001 2.437 3.909 8.972 0.3977 -0.9357 2.0912 9632TIP3 H294002 2.445 3.788 8.880 0.2729 1.0349 -0.6346 9633TIP3 OH294003 10.382 5.818 12.817 -0.1867 -0.8425 -0.3724 9633TIP3 H194004 10.371 5.895 12.761 -0.0341 -2.0922 -2.1934 9633TIP3 H294005 10.453 5.768 12.776 0.2017 -1.6258 1.1714 9634TIP3 OH294006 8.261 10.083 9.663 -0.2270 0.5785 -0.1493 9634TIP3 H194007 8.254 9.994 9.628 -0.3252 0.3393 0.4688 9634TIP3 H294008 8.233 10.139 9.591 0.6894 0.1618 -0.8508 9635TIP3 OH294009 2.329 6.026 10.441 -0.1476 -0.6972 -0.6925 9635TIP3 H194010 2.350 6.118 10.429 -2.0476 -0.2498 -0.8355 9635TIP3 H294011 2.412 5.980 10.427 0.2538 0.7158 -3.6704 9636TIP3 OH294012 1.014 10.043 4.442 0.8063 -0.5953 -0.4606 9636TIP3 H194013 0.930 10.001 4.462 0.0411 0.6923 -0.8652 9636TIP3 H294014 1.053 9.988 4.375 -0.2149 -0.6294 -1.0430 9637TIP3 OH294015 4.363 1.352 2.181 -0.5071 0.3568 0.5905 9637TIP3 H194016 4.429 1.334 2.248 -0.6640 -2.6330 0.0820 9637TIP3 H294017 4.411 1.344 2.098 -1.1533 -0.3361 0.2693 9638TIP3 OH294018 1.089 7.261 2.570 -0.4247 0.2317 0.3955 9638TIP3 H194019 1.148 7.210 2.626 1.4750 1.9158 0.0446 9638TIP3 H294020 1.021 7.199 2.543 2.0279 -2.2803 -0.4518 9639TIP3 OH294021 12.109 4.068 11.911 0.5996 -0.3935 0.1169 9639TIP3 H194022 12.055 4.086 11.834 0.6929 0.0712 0.1612 9639TIP3 H294023 12.128 3.974 11.905 -0.9630 -0.7616 0.5726 9640TIP3 OH294024 4.271 4.989 13.820 -0.2887 0.0469 0.8003 9640TIP3 H194025 4.257 4.979 13.726 -1.8216 1.0883 0.8815 9640TIP3 H294026 4.280 4.900 13.852 -0.9238 -0.3932 -0.1796 9641TIP3 OH294027 5.912 5.157 13.805 0.4366 0.9692 -0.0854 9641TIP3 H194028 5.947 5.078 13.846 0.3050 1.0488 0.1890 9641TIP3 H294029 5.863 5.200 13.875 -0.8117 0.4936 -0.6384 9642TIP3 OH294030 9.127 8.558 0.825 0.0985 0.1935 -0.2998 9642TIP3 H194031 9.054 8.568 0.886 -0.9106 1.9508 -1.6902 9642TIP3 H294032 9.086 8.534 0.742 1.4232 -1.9376 -0.4104 9643TIP3 OH294033 4.558 1.788 10.833 -0.3214 0.3795 -0.0734 9643TIP3 H194034 4.613 1.718 10.868 -0.5917 -0.7351 -1.7576 9643TIP3 H294035 4.481 1.743 10.799 -1.7448 1.7834 1.1137 9644TIP3 OH294036 10.726 3.306 1.200 -0.4227 0.0705 0.0890 9644TIP3 H194037 10.643 3.313 1.249 0.3872 -0.4290 1.5955 9644TIP3 H294038 10.735 3.213 1.181 -0.5965 0.2288 -0.8109 9645TIP3 OH294039 0.295 10.365 4.119 -1.0440 0.0454 0.3456 9645TIP3 H194040 0.219 10.320 4.155 -1.5737 0.9619 0.4049 9645TIP3 H294041 0.283 10.456 4.144 0.3252 0.1416 0.7767 9646TIP3 OH294042 0.948 3.052 2.409 -0.0956 0.4031 -0.2936 9646TIP3 H194043 0.907 3.095 2.335 -2.7881 -1.4274 -0.0064 9646TIP3 H294044 0.918 2.962 2.404 3.0617 -0.8530 0.6911 9647TIP3 OH294045 10.947 8.544 10.672 -1.1421 -0.1423 0.4701 9647TIP3 H194046 10.981 8.602 10.604 0.1425 -0.5763 0.7047 9647TIP3 H294047 10.921 8.464 10.625 -0.1551 -0.4853 0.4616 9648TIP3 OH294048 1.830 2.344 0.545 -0.0353 -0.2997 -0.0502 9648TIP3 H194049 1.886 2.400 0.600 2.5276 -0.8165 -1.9549 9648TIP3 H294050 1.841 2.257 0.582 2.5099 -0.8308 -1.7969 9649TIP3 OH294051 0.166 8.607 14.015 -0.0683 0.2170 -0.2584 9649TIP3 H194052 0.118 8.556 14.080 -0.2026 0.9084 0.1999 9649TIP3 H294053 0.231 8.656 14.066 0.1872 0.3561 -0.7098 9650TIP3 OH294054 6.084 4.320 13.015 0.4311 -0.3617 0.4081 9650TIP3 H194055 6.031 4.327 13.094 -1.0355 0.8520 -0.6113 9650TIP3 H294056 6.137 4.399 13.013 -1.6585 1.1136 -1.1972 9651TIP3 OH294057 3.485 0.530 3.971 -0.5923 0.5508 -0.1326 9651TIP3 H194058 3.515 0.607 3.922 2.0552 -1.1202 -1.3916 9651TIP3 H294059 3.513 0.456 3.917 0.0309 -1.3583 2.6256 9652TIP3 OH294060 8.849 3.532 10.976 0.1343 0.0784 -0.1504 9652TIP3 H194061 8.782 3.475 11.014 -0.9173 -1.0267 -3.2756 9652TIP3 H294062 8.927 3.476 10.970 0.0084 -0.0704 -0.4503 9653TIP3 OH294063 1.467 0.962 13.028 -0.3330 -0.3385 0.8485 9653TIP3 H194064 1.472 0.868 13.008 -0.5409 -0.2235 0.2348 9653TIP3 H294065 1.549 0.998 12.994 -0.9407 -0.0466 -0.3666 9654TIP3 OH294066 6.202 2.154 1.949 0.5257 0.0007 -0.3255 9654TIP3 H194067 6.236 2.065 1.940 0.1304 -0.2282 0.3501 9654TIP3 H294068 6.272 2.210 1.917 1.1894 -0.5105 0.2009 9655TIP3 OH294069 11.592 4.197 4.597 -0.6629 -0.1701 0.4309 9655TIP3 H194070 11.586 4.227 4.688 -0.0511 0.1074 0.3884 9655TIP3 H294071 11.686 4.194 4.580 -0.7248 -1.5606 0.2339 9656TIP3 OH294072 2.051 11.998 11.707 -0.3247 0.0448 0.5410 9656TIP3 H194073 2.135 11.953 11.699 -0.0729 0.4175 1.0911 9656TIP3 H294074 2.002 11.972 11.628 0.6805 0.6260 -0.3002 9657TIP3 OH294075 9.781 5.968 4.074 0.3626 -0.4853 0.0509 9657TIP3 H194076 9.836 5.910 4.022 -0.4552 -2.7340 1.5406 9657TIP3 H294077 9.693 5.957 4.038 0.4917 1.5361 -1.0138 9658TIP3 OH294078 4.807 9.285 11.899 -0.1864 -0.7297 -0.2156 9658TIP3 H194079 4.743 9.297 11.969 -0.0321 0.0040 -0.1909 9658TIP3 H294080 4.885 9.253 11.944 0.5947 1.6772 0.2977 9659TIP3 OH294081 0.950 6.678 1.832 -0.0917 -0.0106 -0.2708 9659TIP3 H194082 0.899 6.717 1.903 0.6727 0.0038 0.2868 9659TIP3 H294083 0.899 6.695 1.753 -0.8129 0.2275 0.2411 9660TIP3 OH294084 6.685 11.557 10.036 -0.4666 0.2642 0.1962 9660TIP3 H194085 6.719 11.635 9.993 1.0338 0.5522 1.7987 9660TIP3 H294086 6.702 11.486 9.974 -2.5156 1.2220 -1.5989 9661TIP3 OH294087 12.144 6.021 1.339 0.4991 -0.4529 -0.1181 9661TIP3 H194088 12.113 5.947 1.392 -1.8394 -0.4762 -1.3910 9661TIP3 H294089 12.176 5.981 1.258 0.5959 -0.1713 -0.2186 9662TIP3 OH294090 4.323 6.246 12.361 0.0599 0.0878 -0.1315 9662TIP3 H194091 4.289 6.233 12.449 1.5731 -0.7865 0.3489 9662TIP3 H294092 4.369 6.165 12.340 -1.2932 -0.2227 -2.2255 9663TIP3 OH294093 7.880 10.033 1.815 -0.4724 0.0628 -1.1525 9663TIP3 H194094 7.872 10.009 1.723 -1.3845 -0.1941 -1.0110 9663TIP3 H294095 7.901 10.126 1.813 0.3402 -0.1160 -1.6323 9664TIP3 OH294096 5.919 9.362 3.056 -0.1338 0.7010 0.0659 9664TIP3 H194097 5.827 9.353 3.030 -0.1012 -0.1758 0.2001 9664TIP3 H294098 5.954 9.429 2.998 -0.1775 -0.8668 -1.8692 9665TIP3 OH294099 0.066 10.682 1.147 -0.4156 -0.0496 -0.4955 9665TIP3 H194100 0.058 10.733 1.066 1.1089 2.0193 0.5584 9665TIP3 H294101 0.153 10.643 1.144 -0.3320 0.0633 0.1469 9666TIP3 OH294102 6.277 4.341 0.312 0.7076 0.2721 -0.1018 9666TIP3 H194103 6.225 4.277 0.264 2.7031 -0.5520 -1.3145 9666TIP3 H294104 6.215 4.411 0.334 -1.5268 -1.9816 1.2149 9667TIP3 OH294105 9.351 1.141 12.889 0.0420 0.5729 0.0351 9667TIP3 H194106 9.263 1.134 12.852 0.1528 0.3332 -0.1847 9667TIP3 H294107 9.353 1.228 12.929 0.5431 1.6755 -2.2222 9668TIP3 OH294108 3.032 8.619 2.420 0.5873 -0.1494 -0.4352 9668TIP3 H194109 3.001 8.528 2.425 1.4064 -0.3952 0.8104 9668TIP3 H294110 2.976 8.660 2.355 0.0868 -1.5068 -0.9033 9669TIP3 OH294111 5.161 6.127 12.836 0.2949 0.0794 0.0180 9669TIP3 H194112 5.178 6.066 12.764 -1.0442 0.6984 -0.8514 9669TIP3 H294113 5.147 6.212 12.793 -0.9688 0.3725 0.9677 9670TIP3 OH294114 6.202 10.302 1.774 0.2108 -0.8544 -0.1644 9670TIP3 H194115 6.204 10.345 1.859 -0.4577 -1.6338 0.2652 9670TIP3 H294116 6.293 10.303 1.744 0.2350 0.6752 -0.0980 9671TIP3 OH294117 9.823 2.645 11.702 -0.1835 -0.2078 -0.0830 9671TIP3 H194118 9.858 2.639 11.613 -0.5138 0.4536 -0.2587 9671TIP3 H294119 9.793 2.556 11.721 -1.3703 -0.0805 -1.1580 9672TIP3 OH294120 7.192 2.260 13.603 -0.1351 0.7084 0.1038 9672TIP3 H194121 7.282 2.288 13.615 0.8876 -1.9848 -0.5942 9672TIP3 H294122 7.173 2.208 13.681 -0.7208 0.4023 -0.2384 9673TIP3 OH294123 2.670 4.513 1.590 -0.4604 0.4342 -0.6184 9673TIP3 H194124 2.698 4.473 1.508 0.2622 -0.7536 0.1639 9673TIP3 H294125 2.577 4.492 1.597 -0.3418 -0.1806 -0.7596 9674TIP3 OH294126 7.952 3.551 13.422 -0.3927 0.3504 -0.3474 9674TIP3 H194127 8.024 3.491 13.443 1.1227 1.9005 -0.8084 9674TIP3 H294128 7.899 3.504 13.358 -0.0757 -1.0290 0.3788 9675TIP3 OH294129 9.810 2.641 4.551 -0.0908 -0.0479 -0.2314 9675TIP3 H194130 9.823 2.550 4.578 1.1295 -0.4673 -2.0067 9675TIP3 H294131 9.739 2.637 4.487 -2.2799 0.7847 1.9817 9676TIP3 OH294132 6.324 11.512 2.506 0.2547 -0.3005 -0.1972 9676TIP3 H194133 6.263 11.451 2.464 2.3326 -3.0231 0.4441 9676TIP3 H294134 6.274 11.551 2.577 -1.4430 -0.4388 -1.2405 9677TIP3 OH294135 10.637 3.685 9.722 0.1915 -0.1877 0.0104 9677TIP3 H194136 10.545 3.657 9.727 0.2383 -0.3083 0.1914 9677TIP3 H294137 10.666 3.655 9.635 0.0496 -0.1190 -0.0610 9678TIP3 OH294138 5.810 2.468 11.506 0.2779 0.4339 0.4804 9678TIP3 H194139 5.816 2.562 11.524 -3.3562 0.3980 2.8851 9678TIP3 H294140 5.838 2.426 11.587 0.1411 -0.4954 0.0527 9679TIP3 OH294141 9.885 1.403 13.583 0.4275 -0.8635 0.1400 9679TIP3 H194142 9.854 1.401 13.493 0.3450 -2.6659 0.1691 9679TIP3 H294143 9.970 1.447 13.578 0.4004 -0.8939 -0.8023 9680TIP3 OH294144 0.730 1.921 4.801 -0.2879 -0.3120 0.5815 9680TIP3 H194145 0.675 1.917 4.723 2.1518 -0.0115 -1.2929 9680TIP3 H294146 0.730 1.831 4.835 -0.3278 -0.7781 -0.5974 9681TIP3 OH294147 0.458 0.572 9.908 -0.2086 0.0621 -0.2958 9681TIP3 H194148 0.364 0.584 9.921 -0.4320 -0.6138 -1.1822 9681TIP3 H294149 0.467 0.482 9.879 0.9614 -0.6183 1.9199 9682TIP3 OH294150 9.768 8.778 3.063 -0.3203 -0.1083 -0.8469 9682TIP3 H194151 9.846 8.770 3.009 -0.5607 -0.5851 -1.1261 9682TIP3 H294152 9.787 8.851 3.122 -0.0787 0.4473 -1.6041 9683TIP3 OH294153 4.215 3.840 11.123 -0.1730 -0.2915 0.2230 9683TIP3 H194154 4.159 3.881 11.189 1.1359 0.6582 0.7888 9683TIP3 H294155 4.154 3.810 11.055 -1.2991 1.5641 0.3435 9684TIP3 OH294156 12.119 11.509 5.489 -0.1759 -0.8368 0.3675 9684TIP3 H194157 12.101 11.416 5.503 -0.5855 -0.9662 -0.8784 9684TIP3 H294158 12.175 11.534 5.562 -2.4153 -1.3267 2.3621 9685TIP3 OH294159 8.777 9.753 10.067 -0.0792 -0.1538 0.7191 9685TIP3 H194160 8.869 9.740 10.046 -0.4583 -0.0488 -1.1971 9685TIP3 H294161 8.777 9.803 10.148 1.5386 -0.4478 0.9210 9686TIP3 OH294162 3.040 3.440 0.158 -0.1192 -0.1929 -0.2924 9686TIP3 H194163 2.976 3.370 0.165 0.3610 -0.8243 -1.7717 9686TIP3 H294164 3.066 3.439 0.066 2.0537 -0.0062 0.2700 9687TIP3 OH294165 0.822 5.098 10.504 -0.1921 0.9960 0.0779 9687TIP3 H194166 0.869 5.073 10.584 -0.6177 0.0415 0.0451 9687TIP3 H294167 0.730 5.095 10.530 -0.4514 -1.0180 -0.8681 9688TIP3 OH294168 2.523 2.129 1.420 0.0926 -0.1081 0.2203 9688TIP3 H194169 2.577 2.183 1.362 -0.4028 1.7426 1.3638 9688TIP3 H294170 2.469 2.193 1.468 -2.0578 -1.7743 0.1770 9689TIP3 OH294171 0.801 6.627 9.424 0.3407 -0.4304 0.1576 9689TIP3 H194172 0.821 6.721 9.430 -0.2963 -0.3288 0.7486 9689TIP3 H294173 0.791 6.611 9.330 -0.1420 0.2310 0.0859 9690TIP3 OH294174 9.951 3.984 11.253 -0.7606 0.5239 0.1090 9690TIP3 H194175 10.034 3.982 11.301 -1.1746 -0.1431 0.8134 9690TIP3 H294176 9.975 3.962 11.163 -0.1178 0.7457 0.2186 9691TIP3 OH294177 3.641 8.204 13.554 0.0401 0.2121 -0.5879 9691TIP3 H194178 3.722 8.154 13.552 0.6417 1.1623 -0.7576 9691TIP3 H294179 3.644 8.252 13.636 -1.0452 -0.8233 0.0876 9692TIP3 OH294180 2.975 10.441 12.350 0.1167 0.1239 -0.2337 9692TIP3 H194181 2.910 10.441 12.280 0.9930 -0.4734 -1.0701 9692TIP3 H294182 3.011 10.530 12.349 -1.3312 0.7675 0.8876 9693TIP3 OH294183 10.758 5.170 3.325 -0.4564 0.1199 -0.4894 9693TIP3 H194184 10.811 5.193 3.402 0.1297 -2.7778 0.0978 9693TIP3 H294185 10.671 5.204 3.345 0.1399 1.1464 0.5403 9694TIP3 OH294186 6.949 2.285 2.669 0.0534 0.0073 -0.7085 9694TIP3 H194187 6.990 2.300 2.584 -1.7087 0.1158 -1.5678 9694TIP3 H294188 6.947 2.190 2.679 -0.6570 -0.0431 -1.2698 9695TIP3 OH294189 11.767 8.625 9.354 -0.2318 -0.5107 0.3878 9695TIP3 H194190 11.802 8.570 9.284 0.3704 -0.3483 0.5523 9695TIP3 H294191 11.705 8.568 9.400 -1.7404 -0.1639 -1.1354 9696TIP3 OH294192 9.558 0.857 11.120 0.4403 0.0613 0.4842 9696TIP3 H194193 9.531 0.767 11.142 0.3031 0.1730 0.7789 9696TIP3 H294194 9.508 0.912 11.180 1.8828 0.2486 1.5711 9697TIP3 OH294195 8.841 12.190 1.162 -0.0720 -0.0005 -0.1758 9697TIP3 H194196 8.750 12.204 1.134 0.4881 -2.0245 -3.5587 9697TIP3 H294197 8.841 12.101 1.198 0.4151 0.3422 0.6810 9698TIP3 OH294198 5.584 3.925 3.330 -0.1999 0.2514 0.0316 9698TIP3 H194199 5.668 3.925 3.285 -0.1188 0.3363 0.1803 9698TIP3 H294200 5.524 3.883 3.269 0.3806 -1.7184 0.7330 9699TIP3 OH294201 8.873 3.650 11.567 -0.1258 0.1516 0.2913 9699TIP3 H194202 8.954 3.603 11.584 -0.6395 -0.4008 1.3460 9699TIP3 H294203 8.804 3.585 11.581 -0.9441 1.4713 3.2199 9700TIP3 OH294204 1.657 3.747 8.823 -0.4948 -0.0134 -0.0859 9700TIP3 H194205 1.672 3.672 8.881 -3.0958 -0.7616 -0.2397 9700TIP3 H294206 1.699 3.723 8.740 -1.6649 -1.5598 -0.2743 9701TIP3 OH294207 2.304 5.911 12.181 0.1071 -0.5842 0.0079 9701TIP3 H194208 2.359 5.872 12.249 1.8182 -0.3468 -1.1602 9701TIP3 H294209 2.301 6.004 12.203 0.5607 -0.5265 -0.1617 9702TIP3 OH294210 4.241 3.684 12.184 0.4814 0.3709 -0.0854 9702TIP3 H194211 4.194 3.623 12.240 0.9721 1.4591 1.5716 9702TIP3 H294212 4.299 3.629 12.132 -0.6222 -0.7361 -0.1981 9703TIP3 OH294213 10.243 12.052 3.281 0.5184 -0.6147 -0.6314 9703TIP3 H194214 10.223 12.005 3.362 2.7721 2.0104 1.6992 9703TIP3 H294215 10.301 11.994 3.233 0.2919 -1.6836 0.3524 9704TIP3 OH294216 6.262 10.541 0.324 0.6941 0.0515 -0.0613 9704TIP3 H194217 6.255 10.553 0.418 0.4578 -1.7639 0.1859 9704TIP3 H294218 6.356 10.543 0.306 0.6879 1.8023 -0.0214 9705TIP3 OH294219 6.973 0.920 8.733 -0.1856 0.4359 0.2771 9705TIP3 H194220 7.027 0.918 8.654 -1.7364 0.7021 -0.8142 9705TIP3 H294221 6.899 0.863 8.714 0.2251 -0.8407 2.1901 9706TIP3 OH294222 10.454 8.850 10.196 0.3947 -0.0733 -0.0905 9706TIP3 H194223 10.475 8.918 10.132 -1.0026 1.5025 1.0457 9706TIP3 H294224 10.502 8.874 10.274 0.1331 -0.5674 0.2346 9707TIP3 OH294225 6.615 3.552 10.573 -0.0479 0.0573 -0.4657 9707TIP3 H194226 6.705 3.583 10.586 -0.4559 0.9622 0.3305 9707TIP3 H294227 6.598 3.497 10.649 -0.0118 -0.5275 -0.8699 9708TIP3 OH294228 1.212 10.839 12.712 -0.5084 -0.2426 -0.3308 9708TIP3 H194229 1.179 10.818 12.799 1.1597 -2.3125 -0.1398 9708TIP3 H294230 1.133 10.843 12.657 -1.3376 -2.1296 0.6464 9709TIP3 OH294231 11.415 10.438 13.594 -0.4381 -0.1116 -0.0080 9709TIP3 H194232 11.463 10.363 13.626 0.0528 -0.1101 -0.7137 9709TIP3 H294233 11.330 10.433 13.637 -0.3634 -0.9976 0.0466 9710TIP3 OH294234 2.729 7.573 0.196 0.1521 0.0280 0.3211 9710TIP3 H194235 2.650 7.530 0.229 -0.5713 0.0694 -1.2591 9710TIP3 H294236 2.724 7.662 0.230 -2.0347 0.9172 -2.0484 9711TIP3 OH294237 9.739 6.836 9.270 -0.5365 0.1235 -0.3507 9711TIP3 H194238 9.666 6.895 9.249 -0.8814 -0.2247 -0.1345 9711TIP3 H294239 9.805 6.893 9.309 -1.1751 0.2546 0.5840 9712TIP3 OH294240 7.391 4.737 12.076 0.4557 0.3818 0.3667 9712TIP3 H194241 7.416 4.818 12.120 0.3160 0.5844 0.0714 9712TIP3 H294242 7.332 4.694 12.138 0.6471 0.4301 0.5880 9713TIP3 OH294243 6.661 0.458 13.112 -0.2650 0.5983 -0.3993 9713TIP3 H194244 6.667 0.505 13.028 2.3145 -2.3337 -2.0884 9713TIP3 H294245 6.700 0.518 13.176 1.0331 1.5564 -2.0151 9714TIP3 OH294246 10.862 9.412 12.691 0.1991 -0.0189 1.2208 9714TIP3 H194247 10.901 9.460 12.763 3.4951 -1.3403 0.4908 9714TIP3 H294248 10.902 9.325 12.695 -0.8571 -0.6978 -1.1212 9715TIP3 OH294249 8.829 3.095 10.584 -0.0235 -0.4027 -0.3268 9715TIP3 H194250 8.744 3.137 10.567 -0.5679 -1.4882 -0.3261 9715TIP3 H294251 8.853 3.054 10.501 0.3658 -0.3599 -0.2387 9716TIP3 OH294252 9.301 4.470 4.196 -1.2784 -0.1320 -0.6106 9716TIP3 H194253 9.356 4.545 4.171 -1.3343 0.2143 0.2772 9716TIP3 H294254 9.219 4.484 4.149 -0.0651 -1.5927 -3.4089 9717TIP3 OH294255 9.270 6.552 12.990 0.2756 -1.0535 0.0950 9717TIP3 H194256 9.184 6.510 13.002 1.2525 -2.5972 2.3817 9717TIP3 H294257 9.298 6.576 13.078 1.9232 0.0434 -0.6802 9718TIP3 OH294258 3.121 8.486 10.860 0.1807 0.0490 -0.0619 9718TIP3 H194259 3.165 8.430 10.924 2.4812 1.1286 -0.5814 9718TIP3 H294260 3.055 8.429 10.819 0.6277 -1.4792 1.2425 9719TIP3 OH294261 9.062 2.919 9.073 0.2294 -0.0916 0.1648 9719TIP3 H194262 9.134 2.858 9.085 0.6288 0.5560 1.1915 9719TIP3 H294263 9.078 2.959 8.987 1.2376 0.2326 0.4930 9720TIP3 OH294264 2.271 5.964 1.235 -0.6770 -0.1481 -0.4909 9720TIP3 H194265 2.254 5.911 1.157 -0.1832 -0.6761 -0.2481 9720TIP3 H294266 2.192 5.955 1.288 -1.3468 0.8663 -1.2809 9721TIP3 OH294267 9.783 3.783 2.080 0.1214 0.4622 -0.3159 9721TIP3 H194268 9.696 3.785 2.119 -0.7750 -0.5115 -2.1786 9721TIP3 H294269 9.771 3.810 1.989 1.4963 -1.1335 -1.0348 9722TIP3 OH294270 6.693 9.455 3.573 0.5257 -1.0297 0.0442 9722TIP3 H194271 6.676 9.473 3.665 0.7724 2.0435 -0.4269 9722TIP3 H294272 6.615 9.409 3.542 -1.9371 2.3774 0.6631 9723TIP3 OH294273 11.645 11.631 14.231 0.4721 0.0325 -0.0008 9723TIP3 H194274 11.610 11.720 0.006 1.2246 0.3515 -0.0802 9723TIP3 H294275 11.600 11.581 0.065 -0.0445 0.4530 -0.0291 9724TIP3 OH294276 5.822 5.192 12.038 0.0542 -0.2241 -0.1653 9724TIP3 H194277 5.872 5.201 12.119 0.7892 -1.1017 -0.5123 9724TIP3 H294278 5.778 5.107 12.046 -1.0507 0.3354 -0.0618 9725TIP3 OH294279 11.993 6.255 2.241 0.3170 0.1653 -0.5125 9725TIP3 H194280 11.976 6.187 2.175 -0.4191 0.2678 -0.4307 9725TIP3 H294281 11.961 6.218 2.323 0.1830 0.5000 -0.4138 9726TIP3 OH294282 7.404 8.978 10.175 0.2687 0.0677 -0.0799 9726TIP3 H194283 7.389 8.884 10.184 -1.5087 0.4278 1.2969 9726TIP3 H294284 7.323 9.012 10.136 1.0016 0.9992 -0.8378 9727TIP3 OH294285 12.159 7.007 11.292 0.1663 0.2071 0.5905 9727TIP3 H194286 12.081 7.063 11.298 1.5660 2.5905 -1.3875 9727TIP3 H294287 12.141 6.950 11.217 1.5025 3.1544 -2.2351 9728TIP3 OH294288 9.651 11.848 11.084 0.1563 0.0994 -0.0141 9728TIP3 H194289 9.603 11.884 11.159 0.5766 -2.2453 1.4631 9728TIP3 H294290 9.594 11.778 11.050 1.1459 -0.6399 -0.1938 9729TIP3 OH294291 5.293 11.134 2.516 -0.8430 -0.2088 -0.0540 9729TIP3 H194292 5.349 11.066 2.479 1.3211 2.0560 -1.2320 9729TIP3 H294293 5.224 11.086 2.563 2.6064 -3.2350 2.4768 9730TIP3 OH294294 9.058 5.543 11.403 -0.3687 0.2223 -0.4151 9730TIP3 H194295 8.997 5.500 11.463 0.6451 -1.0317 -0.2525 9730TIP3 H294296 9.131 5.571 11.459 -0.9159 2.0539 -0.5432 9731TIP3 OH294297 11.192 4.707 2.799 0.2772 0.6526 0.1248 9731TIP3 H194298 11.158 4.628 2.842 -0.5265 0.7811 -0.2512 9731TIP3 H294299 11.114 4.759 2.781 0.6871 0.9832 -0.7241 9732TIP3 OH294300 4.808 2.943 13.906 1.1209 0.4000 -0.0109 9732TIP3 H194301 4.769 3.005 13.844 -0.2008 0.6206 1.0028 9732TIP3 H294302 4.758 2.862 13.894 2.0277 -0.1183 -0.4459 9733TIP3 OH294303 1.827 4.171 12.453 -0.2137 -0.3098 0.2028 9733TIP3 H194304 1.829 4.225 12.374 -0.4474 -0.4779 0.0785 9733TIP3 H294305 1.746 4.196 12.497 -0.9248 -1.3795 -0.4527 9734TIP3 OH294306 6.817 4.596 10.793 0.4449 -0.0759 -0.2199 9734TIP3 H194307 6.896 4.558 10.832 -0.3795 1.1353 2.8899 9734TIP3 H294308 6.845 4.683 10.765 0.5378 -0.1995 -0.5233 9735TIP3 OH294309 2.494 5.050 1.439 0.4492 0.1288 0.0138 9735TIP3 H194310 2.583 5.077 1.462 0.1753 0.6978 0.4489 9735TIP3 H294311 2.462 5.120 1.381 -0.6176 1.3378 1.9360 9736TIP3 OH294312 1.993 8.990 13.062 -0.3192 -0.3145 0.7373 9736TIP3 H194313 1.989 8.919 12.998 1.0387 -0.6046 0.9360 9736TIP3 H294314 2.049 8.956 13.132 -0.5498 0.5491 1.3510 9737TIP3 OH294315 4.611 9.441 1.665 0.1281 0.3139 0.2720 9737TIP3 H194316 4.587 9.430 1.573 -0.7071 -1.2221 0.6399 9737TIP3 H294317 4.649 9.357 1.690 0.7744 0.8698 1.2124 9738TIP3 OH294318 4.172 11.248 12.615 -0.0098 -0.0478 0.3996 9738TIP3 H194319 4.087 11.207 12.597 1.1739 -2.1610 -0.8541 9738TIP3 H294320 4.164 11.284 12.703 -1.8249 -1.2220 0.7577 9739TIP3 OH294321 11.232 4.249 5.133 0.0350 0.1768 -0.5057 9739TIP3 H194322 11.160 4.187 5.135 -0.2113 0.4516 0.9443 9739TIP3 H294323 11.307 4.199 5.100 0.4368 -1.6468 2.7414 9740TIP3 OH294324 4.893 10.750 0.165 0.3428 0.6772 0.1963 9740TIP3 H194325 4.982 10.783 0.154 0.8533 -0.4758 0.6214 9740TIP3 H294326 4.837 10.828 0.166 1.3791 1.4294 0.2086 9741TIP3 OH294327 5.868 10.857 3.806 -0.1820 -0.2594 0.4471 9741TIP3 H194328 5.895 10.923 3.870 -0.1531 -0.1838 0.3571 9741TIP3 H294329 5.801 10.901 3.753 1.1000 0.2976 -0.7654 9742TIP3 OH294330 8.522 7.518 1.131 0.1448 0.5270 -0.0619 9742TIP3 H194331 8.614 7.521 1.159 -0.3281 -0.8069 1.8082 9742TIP3 H294332 8.472 7.529 1.211 -1.3119 -2.8579 -0.3536 9743TIP3 OH294333 6.686 2.144 1.177 0.0069 0.4738 -0.0853 9743TIP3 H194334 6.632 2.217 1.208 0.2910 1.2198 -1.2646 9743TIP3 H294335 6.776 2.172 1.192 0.1881 1.2225 -2.2239 9744TIP3 OH294336 6.412 0.335 9.485 -0.0106 0.0330 0.2580 9744TIP3 H194337 6.323 0.329 9.521 -1.1982 1.0035 -2.3018 9744TIP3 H294338 6.418 0.263 9.422 0.9185 0.1878 0.1519 9745TIP3 OH294339 10.645 10.877 3.779 -0.7152 0.0698 -0.1926 9745TIP3 H194340 10.643 10.972 3.770 3.3568 0.3001 -0.8653 9745TIP3 H294341 10.677 10.861 3.868 -2.6664 -0.7906 0.4045 9746TIP3 OH294342 0.642 10.245 10.857 -0.3704 0.1076 -0.0354 9746TIP3 H194343 0.677 10.297 10.930 -3.4483 0.0726 1.6483 9746TIP3 H294344 0.595 10.174 10.900 -0.1962 -1.3712 -2.1889 9747TIP3 OH294345 8.168 2.957 2.962 0.0466 0.3041 0.4403 9747TIP3 H194346 8.095 3.015 2.981 -0.4686 -0.4221 0.7424 9747TIP3 H294347 8.178 2.962 2.867 -0.5132 0.2843 0.3756 9748TIP3 OH294348 3.486 1.947 3.916 -0.2472 -0.1575 -0.0338 9748TIP3 H194349 3.484 1.947 3.820 -0.3502 0.7197 -0.0381 9748TIP3 H294350 3.475 1.855 3.940 1.2802 -0.6091 -0.8827 9749TIP3 OH294351 4.039 4.909 13.673 0.2599 -0.0498 -0.2078 9749TIP3 H194352 4.074 4.867 13.594 -1.9360 -0.7476 -0.8924 9749TIP3 H294353 3.978 4.845 13.708 -0.1258 0.9903 1.0646 9750TIP3 OH294354 10.029 9.798 2.910 0.0685 -0.0180 -0.3865 9750TIP3 H194355 9.986 9.723 2.870 0.7468 -0.9322 0.5541 9750TIP3 H294356 10.123 9.780 2.902 0.2413 -0.1369 1.3566 9751TIP3 OH294357 5.065 7.032 2.716 0.1099 -0.9184 -0.1127 9751TIP3 H194358 5.158 7.015 2.700 0.6596 0.2986 1.4962 9751TIP3 H294359 5.051 7.120 2.681 -0.0922 -0.5658 0.8332 9752TIP3 OH294360 10.148 1.749 2.710 0.7537 -0.2879 0.2685 9752TIP3 H194361 10.085 1.816 2.736 0.0842 -0.9562 0.3898 9752TIP3 H294362 10.232 1.781 2.745 0.8330 1.4689 -1.3827 9753TIP3 OH294363 2.178 0.954 1.833 -0.6016 0.4178 0.4167 9753TIP3 H194364 2.253 0.895 1.839 0.3296 1.4965 -0.3540 9753TIP3 H294365 2.111 0.912 1.887 -0.0921 -1.5220 -0.3756 9754TIP3 OH294366 10.595 9.924 13.498 0.2002 0.7216 -0.0964 9754TIP3 H194367 10.566 10.005 13.456 -2.1745 0.2535 0.5018 9754TIP3 H294368 10.533 9.858 13.468 0.1275 -0.1938 1.9132 9755TIP3 OH294369 2.381 4.350 3.793 0.1115 0.3262 -0.4384 9755TIP3 H194370 2.469 4.384 3.775 0.1742 -0.1153 -1.0182 9755TIP3 H294371 2.338 4.351 3.707 0.0244 -0.7834 -0.4176 9756TIP3 OH294372 3.082 4.883 1.422 0.2393 0.3366 -0.0139 9756TIP3 H194373 3.040 4.964 1.396 0.2975 -0.4014 -2.7057 9756TIP3 H294374 3.014 4.816 1.414 0.3542 -0.0354 1.5916 9757TIP3 OH294375 2.171 10.702 9.370 -0.0040 -1.0148 -0.0215 9757TIP3 H194376 2.081 10.721 9.343 0.1083 -2.3705 -1.5271 9757TIP3 H294377 2.219 10.693 9.287 2.4393 3.3463 0.6309 9758TIP3 OH294378 2.696 3.178 1.050 0.1313 0.2064 0.0962 9758TIP3 H194379 2.701 3.102 1.108 0.6154 0.8524 0.9148 9758TIP3 H294380 2.617 3.225 1.078 1.2090 1.3717 1.3387 9759TIP3 OH294381 6.837 3.966 12.880 -0.0100 -0.0559 0.2055 9759TIP3 H194382 6.922 3.942 12.916 0.1446 1.8700 1.2140 9759TIP3 H294383 6.780 3.892 12.903 1.1400 -0.9444 0.3321 9760TIP3 OH294384 0.786 8.962 12.172 -0.0931 0.7850 0.6216 9760TIP3 H194385 0.877 8.984 12.151 0.1282 1.1578 1.9179 9760TIP3 H294386 0.776 8.985 12.264 -0.7162 -1.7687 1.2860 9761TIP3 OH294387 5.018 7.581 1.005 0.3778 0.3540 -0.2701 9761TIP3 H194388 4.940 7.622 1.043 0.2198 -0.5231 0.3740 9761TIP3 H294389 5.091 7.635 1.035 0.2690 -0.3555 1.3801 9762TIP3 OH294390 3.748 11.040 4.514 0.7172 -0.6576 0.4796 9762TIP3 H194391 3.724 11.048 4.422 -1.7621 0.8500 1.1570 9762TIP3 H294392 3.830 11.088 4.522 0.3510 0.2227 -0.7669 9763TIP3 OH294393 7.379 1.410 2.201 0.3604 -0.5278 0.7917 9763TIP3 H194394 7.429 1.437 2.124 -0.2309 -4.5427 -1.2669 9763TIP3 H294395 7.443 1.367 2.258 0.0091 -2.2487 -0.0439 9764TIP3 OH294396 3.315 2.505 10.579 0.2649 -0.1521 -0.4364 9764TIP3 H194397 3.337 2.580 10.522 0.5709 1.3205 1.5083 9764TIP3 H294398 3.220 2.496 10.571 -0.1422 2.0378 1.0549 9765TIP3 OH294399 6.669 1.555 13.206 0.1206 0.1871 -0.5297 9765TIP3 H194400 6.672 1.492 13.278 0.9361 -1.5474 -1.9980 9765TIP3 H294401 6.601 1.522 13.148 0.4525 0.7418 -1.2542 9766TIP3 OH294402 3.509 6.530 10.718 0.3847 -0.0972 -0.0611 9766TIP3 H194403 3.594 6.489 10.701 0.5123 0.3612 -0.5808 9766TIP3 H294404 3.527 6.624 10.716 -0.3607 0.0526 -1.5344 9767TIP3 OH294405 5.144 9.160 8.479 0.3254 -0.3646 -0.4320 9767TIP3 H194406 5.147 9.092 8.412 2.0798 -0.6313 -0.1254 9767TIP3 H294407 5.138 9.112 8.561 -4.4224 -0.0532 -0.3105 9768TIP3 OH294408 1.729 5.701 10.770 -0.5917 0.0066 0.1902 9768TIP3 H194409 1.669 5.689 10.696 -0.1500 0.1123 -0.1868 9768TIP3 H294410 1.774 5.617 10.777 1.4218 0.8586 -1.4913 9769TIP3 OH294411 11.921 7.334 13.687 0.0525 0.8321 -0.0327 9769TIP3 H194412 11.871 7.387 13.749 -0.6126 -0.1575 0.3114 9769TIP3 H294413 11.978 7.280 13.742 -1.4592 -0.9846 -0.1449 9770TIP3 OH294414 2.599 8.441 2.679 0.3145 -0.1567 0.0847 9770TIP3 H194415 2.591 8.407 2.590 -0.0320 -0.1404 0.1081 9770TIP3 H294416 2.568 8.369 2.734 -0.1424 0.0836 0.1500 9771TIP3 OH294417 3.176 3.358 3.571 -0.0636 -0.0161 -0.6408 9771TIP3 H194418 3.091 3.379 3.610 0.9860 1.9709 0.7822 9771TIP3 H294419 3.195 3.431 3.513 1.0874 0.1013 -0.1515 9772TIP3 OH294420 1.167 9.102 2.877 0.2326 0.8935 0.4576 9772TIP3 H194421 1.131 9.023 2.838 -1.7452 1.7410 0.4043 9772TIP3 H294422 1.253 9.113 2.835 -0.5171 0.1337 -1.4126 9773TIP3 OH294423 12.101 10.532 9.697 -0.6146 -0.1344 -0.5098 9773TIP3 H194424 12.157 10.538 9.774 0.1047 -0.3579 -1.0078 9773TIP3 H294425 12.036 10.465 9.719 0.8862 -1.7902 -0.8953 9774TIP3 OH294426 8.656 9.245 2.873 0.1661 -0.0376 -0.4577 9774TIP3 H194427 8.605 9.188 2.815 -0.6226 2.6312 -2.6095 9774TIP3 H294428 8.594 9.312 2.900 0.8254 -0.5798 2.7145 9775TIP3 OH294429 7.240 9.458 10.125 0.4949 -0.6878 -0.3062 9775TIP3 H194430 7.260 9.388 10.187 -1.7516 -0.8949 0.2801 9775TIP3 H294431 7.315 9.517 10.130 2.0603 -2.5945 -0.1855 9776TIP3 OH294432 9.826 3.821 3.215 -0.0203 -0.1054 0.3488 9776TIP3 H194433 9.905 3.875 3.214 0.3027 -0.5508 0.8382 9776TIP3 H294434 9.784 3.842 3.299 -1.4617 1.5709 -0.7296 9777TIP3 OH294435 2.674 10.895 13.937 0.1314 0.5151 0.2229 9777TIP3 H194436 2.655 10.930 13.850 -1.9247 0.3503 0.5498 9777TIP3 H294437 2.687 10.972 13.992 2.2572 0.6200 -0.3325 9778TIP3 OH294438 9.290 3.881 0.278 0.0730 -0.3173 0.3620 9778TIP3 H194439 9.244 3.880 0.362 0.1908 -0.6579 0.4249 9778TIP3 H294440 9.367 3.826 0.292 -0.3575 -1.0936 -0.2161 9779TIP3 OH294441 8.680 8.387 13.609 -0.0180 -0.5477 -0.7906 9779TIP3 H194442 8.766 8.430 13.605 -0.0036 -0.5885 -0.9398 9779TIP3 H294443 8.653 8.380 13.518 -0.4283 -0.0445 -0.7117 9780TIP3 OH294444 6.651 8.528 13.685 -0.4595 0.0339 -0.4289 9780TIP3 H194445 6.606 8.611 13.665 -1.7889 -0.7231 -0.6677 9780TIP3 H294446 6.687 8.541 13.772 0.8565 1.4877 -1.1483 9781TIP3 OH294447 10.505 3.740 3.355 0.5563 0.4988 0.4848 9781TIP3 H194448 10.563 3.813 3.334 1.9992 -0.3072 1.5222 9781TIP3 H294449 10.552 3.663 3.323 0.1073 -0.1871 1.4489 9782TIP3 OH294450 10.637 4.519 11.551 0.0319 0.5928 0.1702 9782TIP3 H194451 10.624 4.510 11.456 2.2318 0.1921 -0.1410 9782TIP3 H294452 10.603 4.437 11.587 0.4317 0.1376 -0.4440 9783TIP3 OH294453 3.377 9.341 2.809 -0.0818 -0.8316 -0.1511 9783TIP3 H194454 3.355 9.296 2.891 1.3428 -1.0758 0.1082 9783TIP3 H294455 3.428 9.278 2.760 -1.0228 -0.7261 -1.3081 9784TIP3 OH294456 1.783 11.657 12.544 -0.5425 -0.3357 -0.0693 9784TIP3 H194457 1.697 11.655 12.500 0.3289 1.8360 -2.0720 9784TIP3 H294458 1.784 11.740 12.590 -0.3025 -1.3325 1.8062 9785TIP3 OH294459 5.115 11.655 0.061 -0.8653 0.2210 -0.0133 9785TIP3 H194460 5.142 11.599 0.134 -1.1501 -4.0176 -2.8032 9785TIP3 H294461 5.022 11.638 0.051 -0.7751 0.4554 -1.5356 9786TIP3 OH294462 4.294 0.856 10.778 -0.0293 0.2469 0.4230 9786TIP3 H194463 4.327 0.853 10.688 -0.1270 1.5231 0.3262 9786TIP3 H294464 4.275 0.948 10.793 0.7410 0.1736 2.0271 9787TIP3 OH294465 7.351 8.126 10.568 -0.3806 -0.4250 -0.5905 9787TIP3 H194466 7.401 8.057 10.523 2.5529 1.7990 -1.0177 9787TIP3 H294467 7.278 8.145 10.508 -1.6491 -3.4107 -0.1933 9788TIP3 OH294468 10.796 12.124 1.478 0.0496 0.4506 -0.7894 9788TIP3 H194469 10.872 12.122 1.536 -1.2011 -1.4576 0.8950 9788TIP3 H294470 10.726 12.162 1.531 -1.4042 -2.3402 -0.5612 9789TIP3 OH294471 5.272 6.413 2.925 0.3768 0.9206 0.2187 9789TIP3 H194472 5.339 6.358 2.883 1.2088 1.3402 0.9668 9789TIP3 H294473 5.227 6.456 2.852 -1.3712 -1.8912 -0.5386 9790TIP3 OH294474 11.294 10.080 5.295 -0.1060 -0.7031 0.0451 9790TIP3 H194475 11.199 10.088 5.288 -0.2178 0.1846 2.1609 9790TIP3 H294476 11.327 10.124 5.217 -1.4044 -0.9130 -0.6595 9791TIP3 OH294477 6.890 0.089 11.896 -0.2225 -0.5032 -0.1451 9791TIP3 H194478 6.903 0.040 11.815 -1.2103 0.3446 -0.8399 9791TIP3 H294479 6.799 0.070 11.922 -0.9725 1.6683 -0.9651 9792TIP3 OH294480 6.502 9.158 0.435 0.2338 0.5680 -0.1829 9792TIP3 H194481 6.546 9.146 0.350 0.0156 -3.1649 0.0696 9792TIP3 H294482 6.411 9.174 0.413 0.1976 -0.2803 -0.6915 9793TIP3 OH294483 8.517 3.824 1.903 0.4412 -0.6775 -0.5261 9793TIP3 H194484 8.564 3.741 1.896 1.9155 0.2077 -1.6948 9793TIP3 H294485 8.428 3.803 1.873 0.4370 -2.0713 0.3509 9794TIP3 OH294486 0.377 9.027 12.135 0.1107 -0.5542 -0.3021 9794TIP3 H194487 0.379 8.938 12.170 1.6620 -0.6524 -0.5961 9794TIP3 H294488 0.448 9.029 12.071 1.4060 1.4622 1.1141 9795TIP3 OH294489 6.795 0.890 10.025 -0.0829 0.7025 -0.0645 9795TIP3 H194490 6.873 0.840 9.999 0.6130 1.3338 0.7384 9795TIP3 H294491 6.830 0.964 10.076 -1.2064 1.0591 0.2204 9796TIP3 OH294492 4.168 4.276 12.468 0.7769 -0.5951 -0.2021 9796TIP3 H194493 4.181 4.199 12.524 2.1652 0.1372 0.5090 9796TIP3 H294494 4.246 4.279 12.413 -0.2197 -0.8637 -1.7153 9797TIP3 OH294495 10.190 5.511 4.035 0.2676 0.5387 -0.5379 9797TIP3 H194496 10.103 5.515 3.995 -0.1854 1.5500 0.4982 9797TIP3 H294497 10.221 5.423 4.014 -0.7048 0.3926 -1.5177 9798TIP3 OH294498 10.060 5.613 1.862 0.3922 -0.2745 0.1532 9798TIP3 H194499 10.144 5.568 1.871 1.3905 1.4053 -0.3243 9798TIP3 H294500 10.030 5.591 1.774 0.4947 -0.6038 0.1989 9799TIP3 OH294501 11.813 6.160 3.827 -0.2122 -0.2495 0.7436 9799TIP3 H194502 11.807 6.215 3.749 0.4592 0.4176 1.1446 9799TIP3 H294503 11.894 6.110 3.815 0.8798 1.1848 1.8215 9800TIP3 OH294504 2.996 5.572 11.386 0.1275 0.0542 -0.0010 9800TIP3 H194505 2.969 5.510 11.318 4.3758 -3.5005 1.0535 9800TIP3 H294506 3.033 5.646 11.338 1.4961 -1.6020 -1.6533 9801TIP3 OH294507 0.473 9.006 13.003 0.2776 -0.3138 -0.0867 9801TIP3 H194508 0.438 8.919 12.982 0.0734 -0.6291 1.4452 9801TIP3 H294509 0.568 8.995 13.000 0.3133 -1.2701 2.4665 9802TIP3 OH294510 2.755 6.849 11.026 -0.3715 0.0499 0.3684 9802TIP3 H194511 2.755 6.904 11.105 0.8212 1.6134 -0.6675 9802TIP3 H294512 2.683 6.787 11.041 -2.5409 2.5318 1.1568 9803TIP3 OH294513 5.360 4.244 3.606 -0.4858 -0.1703 -0.3868 9803TIP3 H194514 5.381 4.204 3.690 -2.4048 1.3232 0.9031 9803TIP3 H294515 5.377 4.176 3.541 1.5515 -1.1960 1.1196 9804TIP3 OH294516 8.511 1.725 3.420 -0.3884 0.1083 0.5122 9804TIP3 H194517 8.528 1.633 3.441 -2.0588 -0.5275 -0.7034 9804TIP3 H294518 8.597 1.767 3.424 0.5171 -1.6447 0.4028 9805TIP3 OH294519 3.100 9.399 3.666 -0.1870 -0.2889 0.8589 9805TIP3 H194520 3.152 9.475 3.692 -0.8075 0.6183 -0.4099 9805TIP3 H294521 3.162 9.340 3.623 -0.2049 0.9287 -0.9380 9806TIP3 OH294522 7.421 8.409 13.840 -0.0539 0.4604 0.3649 9806TIP3 H194523 7.516 8.406 13.852 -0.0251 -0.9672 -0.0418 9806TIP3 H294524 7.407 8.478 13.776 0.6199 1.3318 1.1282 9807TIP3 OH294525 5.196 7.692 14.053 -0.2138 -0.1878 -0.0098 9807TIP3 H194526 5.172 7.777 14.090 -0.7154 -0.8570 1.2695 9807TIP3 H294527 5.208 7.635 14.130 0.9526 -1.0585 -0.7991 9808TIP3 OH294528 0.533 2.960 13.388 -0.1299 -0.2007 -0.5024 9808TIP3 H194529 0.447 2.955 13.430 -0.8797 0.8015 -1.8400 9808TIP3 H294530 0.555 3.053 13.390 1.7278 -0.6118 1.2967 9809TIP3 OH294531 6.482 8.690 1.030 0.3907 -0.0796 -0.1286 9809TIP3 H194532 6.444 8.738 0.956 -0.9698 -0.2791 0.4162 9809TIP3 H294533 6.440 8.728 1.107 1.1438 -0.4758 0.4867 9810TIP3 OH294534 2.280 2.263 3.664 -0.1013 0.0395 0.8355 9810TIP3 H194535 2.364 2.273 3.708 0.1402 -0.8334 0.6037 9810TIP3 H294536 2.269 2.168 3.655 -0.7091 0.1666 0.1105 9811TIP3 OH294537 7.301 4.740 11.282 -0.3855 -0.3559 -0.0269 9811TIP3 H194538 7.255 4.807 11.332 -0.6394 -0.2015 -0.4549 9811TIP3 H294539 7.235 4.673 11.267 -0.2927 -0.4320 -0.0928 9812TIP3 OH294540 7.205 4.447 4.539 -0.0119 0.6399 0.0986 9812TIP3 H194541 7.217 4.458 4.633 0.1998 -0.1209 0.1711 9812TIP3 H294542 7.257 4.369 4.518 -1.2789 -0.1126 -0.3714 9813TIP3 OH294543 7.884 1.240 0.048 0.1578 -0.5863 0.3986 9813TIP3 H194544 7.876 1.196 14.197 2.7345 -0.8781 0.2307 9813TIP3 H294545 7.909 1.329 0.026 -0.2375 -0.3603 0.8493 9814TIP3 OH294546 0.384 5.243 0.244 -0.1970 -0.0022 0.1203 9814TIP3 H194547 0.423 5.180 0.304 1.0765 -0.7975 -1.4656 9814TIP3 H294548 0.313 5.195 0.202 -0.7822 0.4042 0.6301 9815TIP3 OH294549 11.776 9.177 9.817 0.3431 0.3220 0.1378 9815TIP3 H194550 11.790 9.270 9.798 -0.0051 0.4126 0.3136 9815TIP3 H294551 11.723 9.177 9.897 -1.5085 0.0148 -1.0344 9816TIP3 OH294552 6.614 0.748 10.773 0.1467 -0.0874 0.2804 9816TIP3 H194553 6.628 0.739 10.867 -0.2088 -2.0784 0.1851 9816TIP3 H294554 6.702 0.741 10.735 0.2307 0.1455 0.4336 9817TIP3 OH294555 7.943 5.256 3.187 0.3560 -0.5166 -1.0061 9817TIP3 H194556 7.918 5.317 3.256 -0.1375 -0.3886 -1.2933 9817TIP3 H294557 8.039 5.256 3.188 0.3673 0.4102 -1.1267 9818TIP3 OH294558 1.302 5.132 13.871 -0.6251 -0.1653 -0.7521 9818TIP3 H194559 1.279 5.215 13.829 -2.4225 -0.1110 0.2176 9818TIP3 H294560 1.320 5.072 13.799 -0.9659 0.6278 -1.5111 9819TIP3 OH294561 6.715 1.589 10.782 0.0732 0.2000 0.0969 9819TIP3 H194562 6.794 1.535 10.781 0.5957 0.8830 -2.2255 9819TIP3 H294563 6.745 1.677 10.761 -1.3303 0.3422 -1.5956 9820TIP3 OH294564 12.186 9.587 1.788 0.1057 -0.0686 -0.6427 9820TIP3 H194565 12.227 9.673 1.787 1.8696 -0.7325 1.8211 9820TIP3 H294566 12.244 9.532 1.735 0.3792 -0.2392 -0.1734 9821TIP3 OH294567 12.006 8.699 2.480 0.0148 -0.1665 0.5389 9821TIP3 H194568 12.092 8.722 2.445 -0.6356 -0.5234 -1.4779 9821TIP3 H294569 12.002 8.741 2.566 1.8195 0.6554 0.2646 9822TIP3 OH294570 12.040 9.845 1.759 -0.3221 0.0655 -0.1121 9822TIP3 H194571 12.027 9.913 1.694 -1.1310 0.1964 0.1687 9822TIP3 H294572 11.968 9.783 1.744 1.2001 -1.4903 -1.2879 9823TIP3 OH294573 1.862 12.075 4.139 0.0125 -0.4938 -0.1649 9823TIP3 H194574 1.942 12.115 4.106 -0.0870 -0.2571 -0.1186 9823TIP3 H294575 1.791 12.119 4.092 -0.1755 0.4365 0.9436 9824TIP3 OH294576 6.760 7.752 9.470 -0.2296 0.0913 0.1782 9824TIP3 H194577 6.723 7.729 9.385 0.2731 -2.1376 0.5008 9824TIP3 H294578 6.751 7.672 9.522 0.4268 1.0823 1.8800 9825TIP3 OH294579 8.333 11.485 1.836 -0.0269 0.0950 0.0076 9825TIP3 H194580 8.390 11.411 1.816 -0.3616 -0.4479 0.9901 9825TIP3 H294581 8.244 11.450 1.834 -0.1966 0.4754 0.3985 9826TIP3 OH294582 2.508 1.412 3.927 -0.5489 0.3600 0.0320 9826TIP3 H194583 2.559 1.423 3.847 -0.1195 0.4171 0.3111 9826TIP3 H294584 2.558 1.349 3.979 -1.2358 -0.2990 -0.0888 9827TIP3 OH294585 0.434 9.896 14.086 0.2865 0.2214 -0.2885 9827TIP3 H194586 0.440 9.809 14.047 -1.2597 -1.0351 2.0737 9827TIP3 H294587 0.341 9.917 14.085 0.3484 0.7171 1.4237 9828TIP3 OH294588 9.037 7.862 2.214 -0.0737 0.1017 -0.2420 9828TIP3 H194589 8.959 7.807 2.219 0.1930 -0.2296 0.5890 9828TIP3 H294590 9.005 7.952 2.221 -0.7543 0.2793 -4.0085 9829TIP3 OH294591 3.725 6.588 14.189 -0.5141 -0.3989 0.3014 9829TIP3 H194592 3.709 6.510 0.009 -2.3312 -0.3156 -0.0365 9829TIP3 H294593 3.764 6.651 0.017 1.3895 -1.6647 0.4731 9830TIP3 OH294594 3.444 1.906 5.762 0.1762 -0.7678 0.2713 9830TIP3 H194595 3.382 1.846 5.721 -0.6274 -0.1638 0.5771 9830TIP3 H294596 3.419 1.906 5.855 0.4834 -0.3367 0.3559 9831TIP3 OH294597 8.867 2.235 1.245 -0.7986 -0.9540 0.2018 9831TIP3 H194598 8.875 2.211 1.152 -0.1250 -0.6390 0.1707 9831TIP3 H294599 8.773 2.246 1.259 -0.9082 -0.9974 -0.4473 9832TIP3 OH294600 12.072 4.755 0.711 0.0550 -0.4120 0.1232 9832TIP3 H194601 12.103 4.777 0.623 1.8533 -0.1782 0.7835 9832TIP3 H294602 11.992 4.705 0.696 -1.0387 1.6435 -1.5820 9833TIP3 OH294603 11.362 7.080 12.680 -0.8529 0.0133 -0.3269 9833TIP3 H194604 11.293 7.073 12.614 -1.1005 -1.7072 0.0614 9833TIP3 H294605 11.443 7.059 12.632 -0.6152 1.5905 -0.6808 9834TIP3 OH294606 4.091 11.663 5.197 0.0217 0.3556 -0.0984 9834TIP3 H194607 4.022 11.611 5.239 -1.7276 2.8535 0.3553 9834TIP3 H294608 4.162 11.666 5.262 -1.0631 0.9421 1.1107 9835TIP3 OH294609 0.618 8.889 4.949 -0.0942 -0.2228 0.7955 9835TIP3 H194610 0.629 8.812 5.006 -2.0507 -1.2472 -0.1088 9835TIP3 H294611 0.538 8.930 4.980 -0.7148 -0.3045 -0.6398 9836TIP3 OH294612 5.572 4.720 13.452 0.1938 -0.0418 -0.3413 9836TIP3 H194613 5.497 4.665 13.430 -0.1502 0.8255 -1.4270 9836TIP3 H294614 5.649 4.664 13.436 -0.1691 -0.4109 -0.8375 9837TIP3 OH294615 11.362 5.534 9.643 -0.3854 -0.1860 -0.1500 9837TIP3 H194616 11.414 5.614 9.631 -1.6767 0.5157 -1.2611 9837TIP3 H294617 11.338 5.507 9.555 -0.5810 -1.4058 0.2591 9838TIP3 OH294618 8.160 9.065 12.847 0.4193 0.6634 -0.0398 9838TIP3 H194619 8.154 9.003 12.920 -0.5234 0.7550 -0.0245 9838TIP3 H294620 8.082 9.119 12.856 -0.1845 0.1052 -1.6341 9839TIP3 OH294621 2.519 11.036 1.984 -0.2450 0.2841 0.1561 9839TIP3 H194622 2.519 11.099 2.056 1.5530 -1.1581 1.4839 9839TIP3 H294623 2.552 10.955 2.022 1.2098 -0.4225 -2.3864 9840TIP3 OH294624 3.374 11.292 3.791 0.0395 -0.5390 -0.0681 9840TIP3 H194625 3.386 11.336 3.707 0.6494 -1.1373 -0.3018 9840TIP3 H294626 3.412 11.205 3.778 0.5451 -0.4831 0.9623 9841TIP3 OH294627 10.254 10.225 8.303 -0.1949 -0.3297 0.4862 9841TIP3 H194628 10.312 10.215 8.379 0.9452 -1.6227 -0.5113 9841TIP3 H294629 10.299 10.289 8.247 0.0041 -0.9187 -0.0360 9842TIP3 OH294630 9.795 6.262 0.950 -0.5914 0.5351 0.5144 9842TIP3 H194631 9.869 6.233 1.003 0.7225 0.3415 -1.3297 9842TIP3 H294632 9.741 6.184 0.940 0.3026 -0.0122 -0.2369 9843TIP3 OH294633 1.517 3.639 0.267 0.3284 0.2513 -0.7735 9843TIP3 H194634 1.472 3.649 0.350 -1.4847 -0.0692 -1.6741 9843TIP3 H294635 1.532 3.544 0.259 -0.3148 0.1833 -1.2124 9844TIP3 OH294636 4.005 10.053 0.461 -0.0385 -0.3332 0.3407 9844TIP3 H194637 3.987 10.134 0.509 1.4003 0.7732 -0.8775 9844TIP3 H294638 4.069 10.007 0.515 0.4674 0.1999 0.2030 9845TIP3 OH294639 12.159 8.590 4.772 0.0931 -0.2843 0.1909 9845TIP3 H194640 12.195 8.514 4.726 0.8510 0.3067 -0.2262 9845TIP3 H294641 12.064 8.577 4.769 0.1583 -0.6180 -0.9299 9846TIP3 OH294642 2.154 0.352 2.944 0.2723 0.1691 -0.0003 9846TIP3 H194643 2.141 0.336 3.038 0.3191 1.8344 0.3148 9846TIP3 H294644 2.249 0.355 2.933 0.2702 0.8899 0.0924 9847TIP3 OH294645 7.177 11.728 8.471 -0.0015 0.7961 0.2899 9847TIP3 H194646 7.219 11.762 8.393 0.1660 -1.6575 -0.7984 9847TIP3 H294647 7.088 11.763 8.468 -0.2936 -0.0046 -1.5638 9848TIP3 OH294648 10.416 6.269 11.116 -0.2493 0.0735 0.1480 9848TIP3 H194649 10.395 6.308 11.031 -0.1552 0.7209 0.4168 9848TIP3 H294650 10.384 6.179 11.109 -0.1080 0.0715 -0.6230 9849TIP3 OH294651 4.289 1.837 10.585 0.2206 0.3444 0.2732 9849TIP3 H194652 4.249 1.880 10.510 -0.6868 -2.2557 -0.8285 9849TIP3 H294653 4.328 1.757 10.550 1.9777 0.2567 2.1912 9850TIP3 OH294654 6.225 11.505 12.318 -0.2394 0.0665 0.3538 9850TIP3 H194655 6.237 11.588 12.364 1.2393 0.0476 0.0533 9850TIP3 H294656 6.311 11.486 12.281 -0.6113 -1.5214 0.2652 9851TIP3 OH294657 2.606 1.444 13.858 0.5079 -0.1717 0.7326 9851TIP3 H194658 2.651 1.454 13.942 0.3643 -0.7216 0.8819 9851TIP3 H294659 2.516 1.421 13.883 0.4938 -0.4491 0.4274 9852TIP3 OH294660 3.707 2.808 2.174 -0.1170 -0.1178 0.5635 9852TIP3 H194661 3.677 2.813 2.265 1.0190 0.2405 0.9348 9852TIP3 H294662 3.759 2.727 2.170 3.4851 1.9495 1.4316 9853TIP3 OH294663 8.278 2.713 11.598 0.2973 -0.1929 0.1039 9853TIP3 H194664 8.277 2.649 11.669 -0.1894 -1.1420 -0.7279 9853TIP3 H294665 8.200 2.693 11.547 0.9388 0.0810 -1.0276 9854TIP3 OH294666 2.606 9.951 13.409 -0.7774 0.1236 0.0515 9854TIP3 H194667 2.563 10.031 13.438 -2.9587 -1.2173 0.7534 9854TIP3 H294668 2.543 9.910 13.349 -0.0308 -1.4111 0.2657 9855TIP3 OH294669 5.587 10.616 9.633 0.5226 0.2751 0.6195 9855TIP3 H194670 5.600 10.591 9.725 1.2872 -0.4559 0.3336 9855TIP3 H294671 5.576 10.711 9.635 -1.1903 0.0926 1.6297 9856TIP3 OH294672 9.018 1.915 1.390 -0.2648 -0.0774 0.2660 9856TIP3 H194673 9.022 1.840 1.331 0.5128 -0.4633 0.7834 9856TIP3 H294674 8.987 1.988 1.336 -1.6166 -0.9023 -0.0995 9857TIP3 OH294675 6.274 9.944 12.744 0.4939 -0.3134 -0.0453 9857TIP3 H194676 6.367 9.927 12.760 -0.1001 -3.7863 0.5783 9857TIP3 H294677 6.250 9.881 12.676 -1.5879 -0.2147 0.5281 9858TIP3 OH294678 0.089 11.306 11.056 0.4092 0.4081 0.2428 9858TIP3 H194679 0.180 11.336 11.053 0.6937 -0.2732 1.5649 9858TIP3 H294680 0.091 11.226 11.108 -0.9576 0.3919 0.3085 9859TIP3 OH294681 5.362 4.520 0.217 0.4729 0.4061 0.1069 9859TIP3 H194682 5.296 4.498 0.283 -0.5195 0.0582 -0.9664 9859TIP3 H294683 5.402 4.436 0.194 0.3698 0.4384 -0.1932 9860TIP3 OH294684 4.027 3.780 2.186 -0.0037 0.1464 0.2582 9860TIP3 H194685 4.086 3.730 2.130 2.4937 0.8044 2.1617 9860TIP3 H294686 4.022 3.867 2.145 -0.9261 -0.3276 -0.7047 9861TIP3 OH294687 2.160 8.531 4.831 0.3680 0.2086 -0.0783 9861TIP3 H194688 2.138 8.559 4.920 0.0959 -0.5242 0.0969 9861TIP3 H294689 2.100 8.458 4.813 1.1646 -0.3768 -0.4357 9862TIP3 OH294690 0.914 9.857 3.359 -0.1727 -0.5993 -0.3546 9862TIP3 H194691 0.908 9.936 3.413 -0.0244 -0.8364 0.0156 9862TIP3 H294692 0.834 9.808 3.378 0.3822 -1.2080 0.5035 9863TIP3 OH294693 2.766 4.541 12.355 0.3654 -0.0165 0.3254 9863TIP3 H194694 2.758 4.473 12.288 0.5083 0.3327 -0.0519 9863TIP3 H294695 2.786 4.494 12.435 -0.8963 -0.5437 0.3553 9864TIP3 OH294696 11.140 5.621 12.519 -0.7015 -0.2695 -0.1453 9864TIP3 H194697 11.188 5.572 12.587 -2.8222 -1.2750 0.7148 9864TIP3 H294698 11.208 5.656 12.462 1.0370 -1.8058 0.8826 9865TIP3 OH294699 9.031 8.773 12.378 0.4203 -0.3175 -0.1368 9865TIP3 H194700 9.042 8.792 12.472 0.3158 0.8260 -0.3388 9865TIP3 H294701 8.997 8.855 12.341 -0.3471 -1.0254 -1.0390 9866TIP3 OH294702 4.212 4.021 10.278 -0.7346 -0.0560 0.5008 9866TIP3 H194703 4.173 4.083 10.215 -1.3200 -0.3122 0.6050 9866TIP3 H294704 4.252 3.954 10.223 -1.4212 -0.3875 0.3900 9867TIP3 OH294705 4.095 10.113 2.529 -0.3319 0.1556 0.0789 9867TIP3 H194706 4.010 10.155 2.513 0.0497 0.5881 -0.8988 9867TIP3 H294707 4.157 10.163 2.475 -0.0855 -2.6027 -2.4811 9868TIP3 OH294708 0.299 0.733 3.009 -0.6453 0.7234 -0.2064 9868TIP3 H194709 0.209 0.765 2.994 -0.5740 0.8443 -0.3822 9868TIP3 H294710 0.352 0.813 3.015 -0.6973 0.6843 0.8950 9869TIP3 OH294711 11.588 4.751 10.595 -0.2519 -0.5581 -0.0029 9869TIP3 H194712 11.551 4.834 10.626 1.8929 0.2711 0.5019 9869TIP3 H294713 11.670 4.742 10.643 0.8136 -1.6810 -1.9111 9870TIP3 OH294714 10.838 4.730 10.852 -0.1232 -0.4086 -0.3887 9870TIP3 H194715 10.932 4.739 10.865 0.2007 0.2900 -2.7652 9870TIP3 H294716 10.810 4.815 10.819 -1.5187 -0.7264 -0.0663 9871TIP3 OH294717 2.181 5.349 12.394 -0.3748 -0.4886 0.0346 9871TIP3 H194718 2.212 5.275 12.342 -0.6818 -0.4453 -0.2118 9871TIP3 H294719 2.121 5.396 12.336 -0.8074 -0.5020 0.4615 9872TIP3 OH294720 11.536 0.281 4.306 0.2435 0.3103 -0.0892 9872TIP3 H194721 11.619 0.310 4.345 0.1178 -0.7604 1.0265 9872TIP3 H294722 11.489 0.362 4.288 0.7346 0.8782 1.0637 9873TIP3 OH294723 10.432 8.291 11.697 -0.0835 0.1041 0.0804 9873TIP3 H194724 10.426 8.364 11.636 -4.0348 -0.8555 -0.9511 9873TIP3 H294725 10.458 8.217 11.642 -3.3018 -0.6825 -0.6182 9874TIP3 OH294726 8.480 10.980 13.897 0.1270 -0.1297 0.0346 9874TIP3 H194727 8.574 10.988 13.881 0.5372 -3.3744 0.0815 9874TIP3 H294728 8.444 10.956 13.812 -0.1625 -1.7356 0.5833 9875TIP3 OH294729 2.524 10.955 2.511 0.4732 1.0619 -0.1150 9875TIP3 H194730 2.604 10.947 2.562 0.8193 2.4333 -0.4085 9875TIP3 H294731 2.535 11.035 2.460 0.2503 -0.3571 -2.5530 9876TIP3 OH294732 0.158 7.825 9.567 -0.3824 0.1841 -0.2943 9876TIP3 H194733 0.109 7.760 9.617 2.6310 0.5415 3.5613 9876TIP3 H294734 0.101 7.902 9.567 -1.1117 -0.2924 1.4114 9877TIP3 OH294735 10.860 8.264 4.565 0.0897 -0.0652 -0.3491 9877TIP3 H194736 10.933 8.265 4.627 0.6803 2.4944 -0.9622 9877TIP3 H294737 10.798 8.328 4.601 -1.7715 -1.9451 -0.0192 9878TIP3 OH294738 7.624 1.198 4.903 0.0688 -0.5326 0.0571 9878TIP3 H194739 7.534 1.186 4.934 0.7057 -1.5139 1.6321 9878TIP3 H294740 7.667 1.250 4.971 0.7699 -0.2994 -0.5467 9879TIP3 OH294741 3.107 7.325 11.485 0.1544 -0.3359 -0.3074 9879TIP3 H194742 3.151 7.337 11.401 1.9153 -0.5428 0.5450 9879TIP3 H294743 3.134 7.238 11.514 -1.2934 -0.7099 0.0091 9880TIP3 OH294744 2.825 7.614 9.800 -0.4612 0.1376 -0.8968 9880TIP3 H194745 2.888 7.552 9.762 -1.3585 -0.4810 -1.4132 9880TIP3 H294746 2.847 7.616 9.893 -0.5374 -1.1240 -0.8278 9881TIP3 OH294747 8.501 8.567 9.695 -0.1603 0.3398 0.0649 9881TIP3 H194748 8.466 8.536 9.779 0.5332 -0.2400 0.1558 9881TIP3 H294749 8.561 8.638 9.719 -0.8152 0.9404 -0.0431 9882TIP3 OH294750 5.253 6.986 11.820 0.2132 0.0247 -0.2145 9882TIP3 H194751 5.211 6.957 11.901 0.9498 0.5695 0.3805 9882TIP3 H294752 5.182 6.995 11.758 -0.3438 -0.5852 0.3154 9883TIP3 OH294753 8.658 11.456 12.883 -0.7079 0.3475 0.0498 9883TIP3 H194754 8.618 11.433 12.800 1.4954 0.7233 -1.1994 9883TIP3 H294755 8.698 11.541 12.868 2.6688 -1.0387 0.2941 9884TIP3 OH294756 5.234 6.154 13.581 0.8959 -0.1839 -0.8950 9884TIP3 H194757 5.184 6.096 13.638 -1.2117 1.9117 -0.4636 9884TIP3 H294758 5.270 6.096 13.514 -1.4379 -1.9699 -0.7449 9885TIP3 OH294759 2.221 12.236 11.607 0.0461 -0.0257 0.4678 9885TIP3 H194760 2.148 12.203 11.660 0.6330 -0.2817 1.1398 9885TIP3 H294761 2.216 12.188 11.525 -1.2537 0.8200 0.0235 9886TIP3 OH294762 12.067 5.472 12.053 -0.3164 0.1904 -0.4052 9886TIP3 H194763 12.114 5.556 12.058 -1.3783 0.8558 -1.3807 9886TIP3 H294764 12.134 5.409 12.026 0.7105 0.5167 1.2352 9887TIP3 OH294765 9.709 0.027 11.017 -0.1868 0.7336 -0.3372 9887TIP3 H194766 9.670 0.025 10.930 0.4953 1.7671 -0.6912 9887TIP3 H294767 9.803 0.018 11.002 -0.0076 1.5053 0.2271 9888TIP3 OH294768 3.873 2.809 9.929 0.0860 -0.4381 0.4239 9888TIP3 H194769 3.938 2.768 9.986 -0.8270 -3.0040 -0.2555 9888TIP3 H294770 3.821 2.736 9.895 -2.2720 1.3957 -0.1619 9889TIP3 OH294771 5.540 7.725 10.180 0.5623 0.0315 -0.5029 9889TIP3 H194772 5.497 7.730 10.095 -1.2971 3.2216 0.4498 9889TIP3 H294773 5.591 7.806 10.186 1.5426 -0.6483 1.0155 9890TIP3 OH294774 11.182 5.493 11.815 -0.0274 -0.0635 0.7394 9890TIP3 H194775 11.192 5.506 11.721 0.0784 -2.6179 0.3035 9890TIP3 H294776 11.253 5.544 11.855 0.1919 0.7030 -0.5848 9891TIP3 OH294777 8.703 1.556 5.013 0.4604 0.4933 -0.0902 9891TIP3 H194778 8.624 1.538 4.961 -1.1917 1.6845 1.8308 9891TIP3 H294779 8.713 1.479 5.069 0.2384 0.6142 0.1212 9892TIP3 OH294780 11.072 1.709 6.005 0.5881 0.7649 -0.0976 9892TIP3 H194781 10.985 1.681 6.034 0.7388 -1.1709 -1.3132 9892TIP3 H294782 11.057 1.793 5.961 -0.4351 1.1008 0.8534 9893TIP3 OH294783 1.571 11.356 11.557 0.0108 -0.1334 -0.3507 9893TIP3 H194784 1.624 11.386 11.483 2.1905 0.7268 1.4461 9893TIP3 H294785 1.599 11.265 11.570 -0.7163 -0.4377 -0.8214 9894TIP3 OH294786 9.922 10.489 11.086 -0.3291 0.3605 0.1957 9894TIP3 H194787 9.990 10.438 11.130 0.4517 1.0428 -0.1918 9894TIP3 H294788 9.847 10.485 11.145 -0.0457 -0.6253 0.5082 9895TIP3 OH294789 10.018 9.193 3.284 0.5131 0.3558 0.3434 9895TIP3 H194790 10.028 9.287 3.273 -0.2249 0.3794 -0.2335 9895TIP3 H294791 10.044 9.176 3.375 0.4009 1.1549 0.5308 9896TIP3 OH294792 4.185 0.810 9.575 -0.4650 -0.1533 -0.1249 9896TIP3 H194793 4.178 0.850 9.489 -1.0008 -0.9148 -0.4500 9896TIP3 H294794 4.275 0.828 9.603 -0.3168 0.1790 -0.8001 9897TIP3 OH294795 12.082 11.911 3.138 0.1378 0.2584 0.0794 9897TIP3 H194796 12.115 11.876 3.221 2.0929 0.8169 -0.4091 9897TIP3 H294797 12.150 11.971 3.109 0.1262 -0.8703 -2.5628 9898TIP3 OH294798 6.073 8.512 2.687 -0.2411 0.3788 0.1917 9898TIP3 H194799 6.094 8.478 2.774 -1.2649 -0.8745 -0.0126 9898TIP3 H294800 6.155 8.547 2.654 0.6887 -1.1372 0.7978 9899TIP3 OH294801 11.725 7.316 11.749 -0.2563 -0.3844 -0.7546 9899TIP3 H194802 11.815 7.349 11.757 -0.5807 0.5293 -0.7233 9899TIP3 H294803 11.709 7.268 11.830 -0.4206 1.0550 0.1084 9900TIP3 OH294804 9.265 2.191 4.014 -0.0105 -0.4330 0.1887 9900TIP3 H194805 9.360 2.192 4.013 0.0216 -1.9637 0.4583 9900TIP3 H294806 9.240 2.127 3.947 -0.8241 -0.7913 0.8136 9901TIP3 OH294807 9.870 3.833 12.513 0.3438 0.4086 0.3693 9901TIP3 H194808 9.834 3.758 12.561 -2.3274 0.5464 -1.1896 9901TIP3 H294809 9.837 3.821 12.423 3.2107 1.3705 -0.9170 9902TIP3 OH294810 5.142 3.425 10.036 0.2868 -0.1589 0.6258 9902TIP3 H194811 5.181 3.361 9.977 -1.0011 -0.6145 0.2355 9902TIP3 H294812 5.200 3.500 10.033 0.8493 -0.6235 -0.3217 9903TIP3 OH294813 7.967 6.928 12.562 -0.2977 0.2059 -0.1719 9903TIP3 H194814 8.034 6.870 12.525 0.8605 0.5144 1.3495 9903TIP3 H294815 7.960 6.999 12.498 -0.3417 -0.6111 -1.1175 9904TIP3 OH294816 1.451 8.916 2.715 0.1076 -0.3168 -0.4567 9904TIP3 H194817 1.543 8.893 2.703 0.4372 0.6790 0.0007 9904TIP3 H294818 1.425 8.870 2.795 1.2245 2.0345 1.3787 9905TIP3 OH294819 0.090 2.544 1.410 -0.4061 -0.0922 0.2984 9905TIP3 H194820 12.257 2.553 1.424 -0.3027 -0.3648 1.2335 9905TIP3 H294821 0.124 2.518 1.495 0.2889 -1.6425 -0.4028 9906TIP3 OH294822 6.405 5.420 11.226 -0.1067 -0.5144 0.2755 9906TIP3 H194823 6.417 5.380 11.313 5.0066 -0.0598 0.0832 9906TIP3 H294824 6.463 5.370 11.169 1.1919 2.7922 -1.5193 9907TIP3 OH294825 9.096 8.044 12.965 0.0548 0.5719 0.5462 9907TIP3 H194826 9.087 7.987 13.041 1.4552 1.9171 1.8035 9907TIP3 H294827 9.050 8.125 12.990 1.1053 1.2807 0.2679 9908TIP3 OH294828 6.238 10.940 2.955 0.3957 0.2938 0.2655 9908TIP3 H194829 6.166 10.941 2.891 0.7917 -2.1827 -0.2921 9908TIP3 H294830 6.314 10.908 2.906 1.1208 -0.1053 1.5934 9909TIP3 OH294831 7.050 2.374 11.392 -0.0341 -0.3424 -0.2288 9909TIP3 H194832 6.984 2.443 11.383 0.5606 0.1334 -1.1909 9909TIP3 H294833 7.017 2.318 11.462 -0.2578 1.2362 0.9925 9910TIP3 OH294834 10.311 5.797 13.795 0.0595 -0.3460 0.3158 9910TIP3 H194835 10.368 5.872 13.777 0.8835 -0.9341 0.4237 9910TIP3 H294836 10.254 5.791 13.719 1.0881 -0.6000 -0.4552 9911TIP3 OH294837 5.363 4.997 12.264 -0.3941 0.7485 0.4701 9911TIP3 H194838 5.282 5.045 12.248 -0.8095 -0.4635 -1.4760 9911TIP3 H294839 5.334 4.906 12.273 0.6626 0.4449 0.8638 9912TIP3 OH294840 8.777 9.770 13.634 -0.1010 -0.0996 -0.1488 9912TIP3 H194841 8.796 9.676 13.632 0.4963 -0.1291 2.5916 9912TIP3 H294842 8.858 9.811 13.603 -0.2096 -0.4706 -0.9343 9913TIP3 OH294843 8.832 0.972 1.869 0.0292 -0.3142 -0.3061 9913TIP3 H194844 8.925 0.960 1.850 0.4801 0.9885 0.8876 9913TIP3 H294845 8.831 1.019 1.952 -1.7196 -0.9063 0.0451 9914TIP3 OH294846 1.318 8.585 12.336 -0.1404 -0.3991 -0.4536 9914TIP3 H194847 1.259 8.660 12.348 1.3158 0.9033 -1.1581 9914TIP3 H294848 1.394 8.621 12.291 0.9915 -2.1411 -0.0241 9915TIP3 OH294849 3.163 0.453 11.240 0.5558 -0.1000 0.3717 9915TIP3 H194850 3.142 0.537 11.198 -0.0658 -0.4548 -0.0335 9915TIP3 H294851 3.127 0.461 11.328 -0.4860 -0.3465 -0.0169 9916TIP3 OH294852 1.347 11.587 2.002 -0.2036 -0.7301 -0.0491 9916TIP3 H194853 1.414 11.633 1.952 1.6426 -1.2059 1.8867 9916TIP3 H294854 1.328 11.643 2.077 -0.2377 -1.6679 0.6669 9917TIP3 OH294855 11.795 9.801 12.424 -0.2329 0.9461 -0.2429 9917TIP3 H194856 11.718 9.755 12.458 0.9701 -0.0432 1.2213 9917TIP3 H294857 11.802 9.772 12.334 -1.1810 0.5452 -0.2010 9918TIP3 OH294858 3.339 0.546 10.045 0.4098 -0.3475 -0.5605 9918TIP3 H194859 3.338 0.482 9.974 1.6943 -0.0565 -0.8738 9918TIP3 H294860 3.373 0.498 10.121 0.1490 -0.3611 -0.4512 9919TIP3 OH294861 3.171 1.511 9.702 -0.0707 -0.3351 -0.8793 9919TIP3 H194862 3.241 1.569 9.671 0.2433 1.0671 2.0347 9919TIP3 H294863 3.205 1.423 9.689 2.5217 0.3055 0.7704 9920TIP3 OH294864 3.532 4.900 4.088 0.7243 0.7075 -0.1771 9920TIP3 H194865 3.504 4.830 4.031 0.7443 -0.1941 0.8847 9920TIP3 H294866 3.566 4.856 4.166 0.4347 1.8831 0.6526 9921TIP3 OH294867 8.525 10.417 11.689 -0.2072 -0.6245 0.7513 9921TIP3 H194868 8.600 10.447 11.740 0.5284 -2.1708 0.6582 9921TIP3 H294869 8.512 10.484 11.623 2.5104 -1.2917 -0.5981 9922TIP3 OH294870 1.320 6.206 12.381 -0.3619 0.1209 0.5340 9922TIP3 H194871 1.244 6.263 12.381 -0.7750 -0.3987 1.7305 9922TIP3 H294872 1.285 6.119 12.359 -0.2605 -0.2596 1.7718 9923TIP3 OH294873 9.266 7.126 13.012 -0.5530 0.0623 -0.4658 9923TIP3 H194874 9.227 7.038 13.014 -0.7593 0.1464 -0.6555 9923TIP3 H294875 9.348 7.118 13.061 -0.5058 -0.2667 -0.6017 9924TIP3 OH294876 9.854 8.833 13.944 -0.2511 -0.1559 -0.1101 9924TIP3 H194877 9.782 8.776 13.971 -0.8671 -0.1534 -1.6310 9924TIP3 H294878 9.829 8.919 13.976 -0.6537 -0.2505 -0.1588 9925TIP3 OH294879 6.107 6.429 13.608 -0.2057 -0.0471 0.0466 9925TIP3 H194880 6.023 6.428 13.654 0.1556 -3.9021 0.9789 9925TIP3 H294881 6.170 6.455 13.674 -0.4417 1.1581 -0.1881 9926TIP3 OH294882 6.035 6.113 0.742 0.0465 -0.1054 0.0983 9926TIP3 H194883 6.085 6.134 0.663 -3.1971 -1.0187 -2.3959 9926TIP3 H294884 6.011 6.199 0.778 0.4171 0.3322 -0.6598 9927TIP3 OH294885 7.208 4.479 9.577 -0.2027 0.5937 0.5048 9927TIP3 H194886 7.211 4.395 9.623 -1.4356 -0.8504 -1.8291 9927TIP3 H294887 7.126 4.477 9.529 0.5975 2.3406 -1.0758 9928TIP3 OH294888 10.783 2.390 4.290 0.3100 0.5944 0.2115 9928TIP3 H194889 10.861 2.428 4.329 1.9238 -1.4461 -0.8035 9928TIP3 H294890 10.800 2.392 4.196 0.7925 -2.8984 0.0794 9929TIP3 OH294891 9.472 7.955 12.543 0.1803 -0.2918 0.1846 9929TIP3 H194892 9.462 8.048 12.521 -0.7172 -0.7044 -1.2781 9929TIP3 H294893 9.527 7.955 12.621 0.7749 1.4397 -0.1829 9930TIP3 OH294894 1.407 3.943 1.509 0.5354 0.0395 -0.4071 9930TIP3 H194895 1.450 3.876 1.562 2.5043 1.5159 -0.0378 9930TIP3 H294896 1.462 4.020 1.518 0.0168 0.8656 -3.2852 9931TIP3 OH294897 11.734 7.489 2.845 -0.0490 0.2671 0.0773 9931TIP3 H194898 11.792 7.511 2.918 0.7383 -1.0450 -0.1208 9931TIP3 H294899 11.771 7.408 2.809 -1.3213 0.0614 -0.8099 9932TIP3 OH294900 1.434 0.543 12.880 0.0743 -0.3514 0.8413 9932TIP3 H194901 1.460 0.453 12.901 -0.4647 -0.7488 -0.1171 9932TIP3 H294902 1.510 0.596 12.903 -0.4361 -0.7348 3.6656 9933TIP3 OH294903 6.187 11.751 5.034 -0.2905 0.2230 0.1968 9933TIP3 H194904 6.161 11.701 5.110 0.5075 -1.0007 -0.3043 9933TIP3 H294905 6.282 11.759 5.042 -0.0078 -1.1462 -1.3555 9934TIP3 OH294906 5.659 3.953 0.290 -0.4451 -0.0689 0.5083 9934TIP3 H194907 5.636 3.873 0.338 -1.6206 1.2152 2.1754 9934TIP3 H294908 5.706 4.007 0.353 1.3561 0.1337 -0.9392 9935TIP3 OH294909 10.678 7.764 4.977 -0.1530 -0.4811 0.4369 9935TIP3 H194910 10.596 7.718 4.991 0.1811 -0.6276 2.0829 9935TIP3 H294911 10.673 7.795 4.887 -0.9829 -2.5168 -0.2778 9936TIP3 OH294912 9.730 8.199 0.196 0.2677 -0.9971 -0.0741 9936TIP3 H194913 9.681 8.208 0.278 0.3768 1.9798 -0.2478 9936TIP3 H294914 9.682 8.131 0.148 -1.2782 -1.0341 1.4167 9937TIP3 OH294915 3.466 4.200 11.006 -0.3278 0.3213 0.7194 9937TIP3 H194916 3.462 4.187 11.100 0.6287 3.7984 1.3797 9937TIP3 H294917 3.375 4.188 10.976 -0.5144 -1.5460 1.8892 9938TIP3 OH294918 1.681 7.034 1.126 0.5480 0.2172 0.3814 9938TIP3 H194919 1.591 7.025 1.157 0.3132 1.9155 0.2918 9938TIP3 H294920 1.734 6.988 1.191 -0.3864 -0.9728 0.3211 9939TIP3 OH294921 10.383 4.959 11.615 0.3859 -0.0182 0.5214 9939TIP3 H194922 10.391 4.926 11.526 -2.4110 0.8120 -0.1293 9939TIP3 H294923 10.403 5.053 11.608 -0.5874 0.2041 0.5969 9940TIP3 OH294924 11.432 4.140 10.197 -0.2507 -0.4060 0.0018 9940TIP3 H194925 11.389 4.140 10.112 -0.5557 -0.4897 0.1517 9940TIP3 H294926 11.398 4.062 10.241 -3.0297 1.5372 1.6233 9941TIP3 OH294927 1.878 2.984 10.238 -0.0147 -0.4863 -0.4240 9941TIP3 H194928 1.912 2.903 10.276 -1.4932 -2.1305 -2.4032 9941TIP3 H294929 1.900 3.052 10.302 1.8583 -2.3108 0.9933 9942TIP3 OH294930 6.315 9.985 13.575 0.6607 -0.1800 -0.0055 9942TIP3 H194931 6.329 10.078 13.592 -0.8253 0.0049 0.3839 9942TIP3 H294932 6.384 9.940 13.624 -0.3968 0.5941 2.3581 9943TIP3 OH294933 6.863 4.177 2.160 0.2640 -0.8076 0.1597 9943TIP3 H194934 6.900 4.247 2.106 -0.5319 -1.8724 -1.8914 9943TIP3 H294935 6.769 4.196 2.162 0.0594 -1.7224 -0.3113 9944TIP3 OH294936 2.558 0.803 4.372 -0.0186 0.3611 -0.2663 9944TIP3 H194937 2.463 0.790 4.378 0.0671 0.0095 0.3539 9944TIP3 H294938 2.568 0.887 4.326 -0.6296 0.6012 0.0365 9945TIP3 OH294939 5.605 2.115 0.453 0.0215 -0.4448 -0.5646 9945TIP3 H194940 5.697 2.135 0.472 0.1368 -1.3276 -0.1046 9945TIP3 H294941 5.585 2.165 0.374 0.8484 -0.1105 -0.5726 9946TIP3 OH294942 9.299 1.521 10.773 0.0923 0.3650 -0.2466 9946TIP3 H194943 9.264 1.432 10.775 1.5204 -0.2206 -0.3687 9946TIP3 H294944 9.252 1.567 10.843 -0.7563 -0.4423 -0.2792 9947TIP3 OH294945 9.483 5.548 2.994 0.4634 0.0119 -0.3176 9947TIP3 H194946 9.479 5.622 3.055 0.9668 -0.6508 0.5517 9947TIP3 H294947 9.559 5.498 3.023 -0.1648 -1.1133 -0.5672 9948TIP3 OH294948 11.669 5.860 4.053 -0.5854 -0.5597 -1.1424 9948TIP3 H194949 11.761 5.834 4.060 -0.5737 -1.1053 -2.9236 9948TIP3 H294950 11.621 5.783 4.084 -0.4992 0.4135 1.7447 9949TIP3 OH294951 8.064 6.214 11.663 0.8010 -0.0659 -0.0186 9949TIP3 H194952 8.068 6.184 11.753 2.3087 0.4510 0.1071 9949TIP3 H294953 8.122 6.155 11.615 -0.5815 -0.8335 -0.8349 9950TIP3 OH294954 5.634 0.066 1.924 0.1957 0.2851 -0.3309 9950TIP3 H194955 5.610 0.152 1.889 1.1162 0.2866 -1.0092 9950TIP3 H294956 5.730 0.068 1.927 0.1856 0.1601 1.9596 9951TIP3 OH294957 5.805 11.131 5.151 -0.0077 0.3088 0.9148 9951TIP3 H194958 5.864 11.059 5.127 0.4393 0.9049 0.1790 9951TIP3 H294959 5.815 11.140 5.246 2.0907 1.2358 0.6626 9952TIP3 OH294960 4.121 4.894 10.164 -0.8159 -0.3090 0.4960 9952TIP3 H194961 4.109 4.873 10.071 -0.0967 -1.4485 0.6513 9952TIP3 H294962 4.192 4.838 10.193 1.0715 2.1649 1.0017 9953TIP3 OH294963 3.069 0.744 12.931 0.9207 0.4182 -0.1213 9953TIP3 H194964 3.128 0.779 12.865 0.2323 0.4063 -0.7538 9953TIP3 H294965 3.114 0.760 13.014 0.8128 2.4624 -0.4090 9954TIP3 OH294966 5.221 9.211 10.473 -0.5085 -0.3371 -0.1234 9954TIP3 H194967 5.218 9.115 10.468 -2.6531 -0.2559 -1.2144 9954TIP3 H294968 5.185 9.230 10.560 -0.5395 -0.4965 -0.0994 9955TIP3 OH294969 9.649 2.499 3.605 0.0126 -0.1729 0.1916 9955TIP3 H194970 9.588 2.427 3.592 1.7855 -1.4851 -1.6419 9955TIP3 H294971 9.633 2.557 3.530 -0.2306 0.4445 0.7163 9956TIP3 OH294972 8.915 9.383 2.900 0.2356 0.2626 0.3259 9956TIP3 H194973 8.991 9.325 2.898 2.1055 2.5772 0.2116 9956TIP3 H294974 8.839 9.323 2.898 1.9611 -2.2242 2.6381 9957TIP3 OH294975 6.990 10.280 5.302 -0.5250 0.3802 0.2664 9957TIP3 H194976 7.060 10.235 5.350 1.2046 -1.2027 -3.3520 9957TIP3 H294977 7.032 10.359 5.267 -1.0789 0.4141 -0.3572 9958TIP3 OH294978 7.035 4.420 2.869 0.0807 0.1852 -0.6184 9958TIP3 H194979 6.978 4.361 2.820 0.8482 -0.2940 -0.9353 9958TIP3 H294980 6.976 4.491 2.897 -0.9474 -0.9508 0.1823 9959TIP3 OH294981 8.870 11.962 0.913 -0.8701 0.0744 -0.0014 9959TIP3 H194982 8.927 12.028 0.874 -2.1339 1.0824 -0.2127 9959TIP3 H294983 8.928 11.909 0.967 0.3772 0.6118 -0.7642 9960TIP3 OH294984 7.728 10.667 2.461 0.6431 -0.3212 -0.2790 9960TIP3 H194985 7.703 10.584 2.419 3.2512 -1.9783 1.1660 9960TIP3 H294986 7.684 10.665 2.546 1.6844 -0.9024 0.2728 9961TIP3 OH294987 2.115 6.740 0.760 0.4880 0.4581 -0.2741 9961TIP3 H194988 2.046 6.783 0.710 -0.7798 0.1302 1.1275 9961TIP3 H294989 2.111 6.780 0.846 1.3712 -0.2884 0.1276 9962TIP3 OH294990 1.398 5.914 4.027 -0.5063 -0.3341 0.3373 9962TIP3 H194991 1.395 6.001 3.988 -1.0084 -0.1114 0.8597 9962TIP3 H294992 1.310 5.879 4.013 -0.9676 0.0915 2.0241 9963TIP3 OH294993 1.895 10.993 9.529 0.5118 -0.2884 0.5529 9963TIP3 H194994 1.891 11.048 9.450 -0.1726 0.8385 1.3386 9963TIP3 H294995 1.810 10.949 9.532 0.2333 0.2642 1.0520 9964TIP3 OH294996 1.147 4.148 12.424 -0.2815 -0.5617 0.8301 9964TIP3 H194997 1.119 4.240 12.420 -1.7974 -1.0426 -0.9405 9964TIP3 H294998 1.162 4.132 12.517 -2.2336 0.8687 1.4517 9965TIP3 OH294999 5.992 4.362 0.593 -0.1041 0.2571 -0.1992 9965TIP3 H195000 5.920 4.374 0.532 -0.2928 -1.4702 -0.3641 9965TIP3 H295001 6.022 4.272 0.578 1.6029 0.6776 0.3810 9966TIP3 OH295002 12.138 2.349 11.242 0.1654 -0.2124 -0.1044 9966TIP3 H195003 12.128 2.368 11.149 -0.9878 -2.8155 -0.5969 9966TIP3 H295004 12.213 2.402 11.270 0.4771 0.6964 -2.4659 9967TIP3 OH295005 10.322 6.720 2.579 -0.7949 -0.3988 -0.5832 9967TIP3 H195006 10.274 6.644 2.609 -0.4324 -0.2450 0.4150 9967TIP3 H295007 10.409 6.712 2.619 -0.0127 -0.6069 -2.2435 9968TIP3 OH295008 5.797 0.128 12.109 -0.2450 -0.1374 0.5619 9968TIP3 H195009 5.759 0.090 12.188 -0.4594 -0.6395 0.2196 9968TIP3 H295010 5.741 0.098 12.038 0.0828 0.1174 0.1895 9969TIP3 OH295011 0.084 10.795 1.519 0.0591 0.3300 -0.2513 9969TIP3 H195012 0.035 10.737 1.578 1.4259 -0.2647 0.3532 9969TIP3 H295013 0.176 10.775 1.537 0.5314 1.0893 -1.6637 9970TIP3 OH295014 2.612 11.654 4.585 -0.1886 0.4964 0.3225 9970TIP3 H195015 2.671 11.658 4.660 0.3674 2.0313 -0.1567 9970TIP3 H295016 2.666 11.683 4.511 -0.6661 -1.1673 -0.7375 9971TIP3 OH295017 3.783 3.858 3.005 -0.3202 -0.0137 -0.0887 9971TIP3 H195018 3.796 3.930 2.943 -0.7635 -0.2364 -0.4486 9971TIP3 H295019 3.809 3.779 2.956 -2.7390 -0.4561 -0.7793 9972TIP3 OH295020 6.688 5.489 3.180 -0.4101 0.1313 0.1942 9972TIP3 H195021 6.709 5.477 3.088 0.4898 1.3421 0.2091 9972TIP3 H295022 6.757 5.547 3.213 0.1334 -1.4334 1.9924 9973TIP3 OH295023 8.373 1.960 2.555 -0.7802 0.6051 0.0053 9973TIP3 H195024 8.416 1.971 2.640 -1.4637 2.3126 0.1754 9973TIP3 H295025 8.438 1.991 2.492 -0.9509 1.1389 0.0830 9974TIP3 OH295026 4.192 1.809 11.082 -0.3139 -0.0066 -0.1266 9974TIP3 H195027 4.096 1.806 11.093 -0.5925 0.6313 -2.0522 9974TIP3 H295028 4.205 1.829 10.990 1.6678 1.8575 0.4828 9975TIP3 OH295029 4.226 2.865 2.810 -0.1847 -0.0466 0.6448 9975TIP3 H195030 4.140 2.883 2.849 -1.4199 -0.2254 -1.7723 9975TIP3 H295031 4.214 2.885 2.717 1.5747 -2.7854 -0.2880 9976TIP3 OH295032 11.630 10.306 0.656 0.2477 -0.9307 -0.5879 9976TIP3 H195033 11.595 10.261 0.579 1.0631 -0.3917 -1.2917 9976TIP3 H295034 11.587 10.392 0.654 -0.8043 -1.4064 0.3776 9977TIP3 OH295035 5.970 0.738 10.979 -0.2381 0.0660 -0.2628 9977TIP3 H195036 5.945 0.662 10.927 -1.2805 0.0972 0.1759 9977TIP3 H295037 5.992 0.702 11.065 2.7392 -0.1521 -1.0087 9978TIP3 OH295038 0.348 4.718 4.183 -0.6238 -0.6331 0.5119 9978TIP3 H195039 0.309 4.636 4.154 -1.0344 -0.4788 0.6186 9978TIP3 H295040 0.280 4.759 4.236 -0.9755 0.4524 -0.7260 9979TIP3 OH295041 7.597 10.994 3.909 0.3663 0.1680 0.2905 9979TIP3 H195042 7.673 10.935 3.912 2.9281 3.2579 0.7682 9979TIP3 H295043 7.601 11.035 3.823 -0.5171 0.7211 0.4901 9980TIP3 OH295044 1.997 4.291 0.345 -0.4498 -0.1548 -0.0574 9980TIP3 H195045 2.054 4.314 0.271 -0.2062 0.3765 0.2844 9980TIP3 H295046 1.909 4.290 0.309 -0.3897 0.6566 -0.2380 9981TIP3 OH295047 1.827 7.526 1.225 0.2313 0.2748 0.0474 9981TIP3 H195048 1.840 7.614 1.190 1.2050 0.1179 -0.0184 9981TIP3 H295049 1.845 7.536 1.319 -1.1959 0.4490 0.3314 9982TIP3 OH295050 8.684 7.609 10.561 0.2592 0.2910 0.6923 9982TIP3 H195051 8.774 7.638 10.547 -0.4375 2.0762 -0.6179 9982TIP3 H295052 8.684 7.516 10.538 1.3718 0.7358 -1.3861 9983TIP3 OH295053 11.570 9.028 9.683 0.0241 -0.4976 -0.4049 9983TIP3 H195054 11.515 8.984 9.747 -0.8357 -0.0452 -0.8107 9983TIP3 H295055 11.617 9.094 9.733 -0.1447 -0.5871 -0.1238 9984TIP3 OH295056 1.970 0.248 14.024 0.4154 1.2128 -0.0801 9984TIP3 H195057 2.063 0.222 14.028 -0.0206 -1.1813 -2.3549 9984TIP3 H295058 1.923 0.169 14.050 -0.9823 1.3937 -1.9047 9985TIP3 OH295059 10.516 7.423 4.713 0.4860 0.5364 0.2958 9985TIP3 H195060 10.565 7.470 4.646 1.4690 0.5198 0.9883 9985TIP3 H295061 10.542 7.332 4.703 -0.0281 0.4034 0.1420 9986TIP3 OH295062 4.594 6.199 10.781 0.0648 -0.1569 -0.3993 9986TIP3 H195063 4.646 6.272 10.814 0.1437 -0.2444 -0.3286 9986TIP3 H295064 4.585 6.140 10.856 -1.0398 0.3566 -0.1126 9987TIP3 OH295065 3.594 3.200 11.128 0.2329 -0.0372 -0.0559 9987TIP3 H195066 3.546 3.178 11.208 1.0450 0.3861 0.5566 9987TIP3 H295067 3.533 3.254 11.077 -0.1999 -0.1097 0.3798 9988TIP3 OH295068 8.584 4.082 1.732 0.4598 0.1731 -0.3501 9988TIP3 H195069 8.596 4.022 1.806 1.1889 -0.5297 -1.0277 9988TIP3 H295070 8.534 4.031 1.668 1.8550 -0.0324 -1.2964 9989TIP3 OH295071 11.913 9.654 11.951 -0.0366 0.1596 -0.0587 9989TIP3 H195072 11.829 9.675 11.912 0.6749 0.9503 -1.2427 9989TIP3 H295073 11.973 9.649 11.877 0.7712 -1.4350 0.6560 9990TIP3 OH295074 8.830 5.477 12.121 0.3462 -0.0450 0.3808 9990TIP3 H195075 8.802 5.416 12.189 1.8559 -1.2998 -0.0739 9990TIP3 H295076 8.759 5.475 12.056 -0.3957 0.0055 1.1774 9991TIP3 OH295077 6.544 7.334 13.978 0.2259 -0.3442 -0.3172 9991TIP3 H195078 6.503 7.387 14.046 -2.5153 -2.8980 0.1771 9991TIP3 H295079 6.512 7.371 13.896 -0.2128 -0.1053 -0.0414 9992TIP3 OH295080 8.123 2.855 1.465 0.0990 -0.7211 -0.0150 9992TIP3 H195081 8.070 2.811 1.399 2.3935 -3.0319 -0.4740 9992TIP3 H295082 8.073 2.845 1.546 -1.6026 -0.0139 -0.9289 9993TIP3 OH295083 0.619 5.052 12.015 0.4555 -0.3179 -0.4532 9993TIP3 H195084 0.541 5.001 11.993 -0.3555 1.3850 -1.7854 9993TIP3 H295085 0.685 5.022 11.952 0.8002 -1.4954 0.4334 9994TIP3 OH295086 7.596 3.747 12.270 0.9499 -0.3598 -0.5130 9994TIP3 H195087 7.599 3.747 12.174 5.0642 -0.6203 -0.5844 9994TIP3 H295088 7.547 3.668 12.292 0.5749 -0.7140 -2.4024 9995TIP3 OH295089 5.451 0.715 3.187 -0.2048 0.1032 1.2244 9995TIP3 H195090 5.485 0.673 3.108 0.5080 -0.4380 1.8015 9995TIP3 H295091 5.505 0.793 3.199 -2.0109 1.6780 -0.2672 9996TIP3 OH295092 6.307 11.266 11.372 0.0921 0.0588 0.1522 9996TIP3 H195093 6.331 11.296 11.284 0.1124 -1.0770 -0.2421 9996TIP3 H295094 6.345 11.332 11.431 1.4148 0.0155 -0.6206 9997TIP3 OH295095 6.821 5.217 12.806 0.0189 0.4008 -0.4559 9997TIP3 H195096 6.910 5.221 12.771 0.0415 -0.3315 -0.5028 9997TIP3 H295097 6.773 5.283 12.757 0.4730 0.6096 -0.6242 9998TIP3 OH295098 4.789 1.027 2.116 0.1919 -0.3533 0.6988 9998TIP3 H195099 4.841 0.962 2.163 -2.0562 -0.7521 2.8613 9998TIP3 H295100 4.725 0.975 2.067 -0.5373 0.1478 1.0988 9999TIP3 OH295101 0.459 5.796 2.518 0.3672 -0.0432 -0.6719 9999TIP3 H195102 0.529 5.751 2.566 0.0406 0.7349 0.5963 9999TIP3 H295103 0.378 5.759 2.553 0.1179 0.7625 -0.3573 10000TIP3 OH295104 9.342 8.043 4.415 -0.2129 0.0313 0.2409 10000TIP3 H195105 9.252 8.069 4.434 -0.1921 -0.3982 0.9728 10000TIP3 H295106 9.372 8.106 4.350 -0.7370 0.7671 0.6920 10001TIP3 OH295107 3.928 1.194 4.894 0.3336 -0.0594 -0.3057 10001TIP3 H195108 3.990 1.250 4.941 -0.6576 0.6740 0.1594 10001TIP3 H295109 3.847 1.199 4.945 -0.1745 -0.8443 -1.0082 10002TIP3 OH295110 10.764 7.203 4.902 -0.3277 -0.0276 -0.6098 10002TIP3 H195111 10.708 7.171 4.832 -0.8340 0.6724 -0.5321 10002TIP3 H295112 10.705 7.215 4.977 0.2243 -0.8657 -0.0229 10003TIP3 OH295113 10.574 8.100 3.335 0.7177 0.4677 0.4564 10003TIP3 H195114 10.541 8.158 3.266 -0.0577 -0.2340 0.2236 10003TIP3 H295115 10.615 8.159 3.398 1.6569 1.1131 -0.7138 10004TIP3 OH295116 11.414 9.974 2.977 -0.4603 -0.2104 0.0168 10004TIP3 H195117 11.463 10.009 3.051 1.0877 -0.2526 -0.9210 10004TIP3 H295118 11.402 9.881 2.997 -0.0579 -0.2196 0.2195 10005TIP3 OH295119 8.861 5.808 12.412 -0.2650 -0.5367 0.1469 10005TIP3 H195120 8.871 5.830 12.320 1.0273 -0.6121 0.2592 10005TIP3 H295121 8.886 5.716 12.418 -1.2386 -0.7935 0.4314 10006TIP3 OH295122 7.988 11.059 0.018 -0.2601 -0.1571 -0.2484 10006TIP3 H195123 8.069 11.100 0.051 1.2236 -1.2543 -2.3281 10006TIP3 H295124 7.930 11.058 0.094 1.2524 1.6848 1.0488 10007TIP3 OH295125 1.704 9.527 0.070 -0.4196 0.1280 0.0841 10007TIP3 H195126 1.678 9.581 14.229 2.1233 -0.3848 -1.2771 10007TIP3 H295127 1.721 9.441 0.033 1.9106 0.1136 0.9818 10008TIP3 OH295128 12.032 2.064 9.495 0.1499 0.1634 -0.0583 10008TIP3 H195129 12.113 2.115 9.486 -0.0189 0.0721 -2.7380 10008TIP3 H295130 11.983 2.110 9.564 2.7444 -0.2357 2.2134 10009TIP3 OH295131 2.283 3.641 10.393 -0.3222 -0.2204 -0.0258 10009TIP3 H195132 2.310 3.549 10.396 -0.4693 -0.2405 2.4285 10009TIP3 H295133 2.252 3.660 10.481 -0.2751 2.2067 -0.4648 10010TIP3 OH295134 11.649 0.973 4.715 -0.1977 -0.3512 0.1242 10010TIP3 H195135 11.641 0.879 4.696 0.6503 0.0590 -2.8314 10010TIP3 H295136 11.565 1.010 4.688 0.1361 -0.0365 -0.4873 10011TIP3 OH295137 6.995 8.777 11.284 -0.0273 0.0269 -0.0182 10011TIP3 H195138 6.950 8.698 11.254 -1.8674 0.8663 0.3990 10011TIP3 H295139 7.073 8.782 11.229 -1.6274 -0.2496 -2.4991 10012TIP3 OH295140 10.539 0.352 0.071 0.1139 -0.0735 -0.2540 10012TIP3 H195141 10.484 0.420 0.033 0.5676 -0.3647 -1.4819 10012TIP3 H295142 10.495 0.328 0.153 -1.2246 0.1683 -0.8735 10013TIP3 OH295143 5.749 5.463 3.870 0.7353 -0.3299 0.0419 10013TIP3 H195144 5.767 5.556 3.858 0.7335 -0.1719 1.2291 10013TIP3 H295145 5.740 5.451 3.964 -2.2534 -0.9756 -0.2189 10014TIP3 OH295146 8.938 3.887 12.120 -0.2707 0.0614 -0.0462 10014TIP3 H195147 8.949 3.873 12.026 -2.1363 -1.2254 -0.1079 10014TIP3 H295148 8.859 3.839 12.143 0.9298 -0.9081 2.4775 10015TIP3 OH295149 8.258 5.000 0.943 -0.3321 0.4504 0.4229 10015TIP3 H195150 8.216 4.961 1.019 -0.4116 0.6571 0.4851 10015TIP3 H295151 8.187 5.013 0.880 -0.0245 -1.2132 -0.3275 10016TIP3 OH295152 1.194 5.343 3.614 0.2207 0.5806 0.7999 10016TIP3 H195153 1.099 5.332 3.621 0.0584 0.7704 -0.6942 10016TIP3 H295154 1.229 5.262 3.651 -0.5579 0.2107 0.7679 10017TIP3 OH295155 5.033 7.281 9.407 -0.1458 -0.1563 -0.9872 10017TIP3 H195156 5.053 7.214 9.472 0.4932 0.5794 -0.4086 10017TIP3 H295157 4.969 7.239 9.348 0.7763 -1.5114 -1.0720 10018TIP3 OH295158 8.395 4.876 3.669 -0.1005 -0.4013 0.4653 10018TIP3 H195159 8.436 4.855 3.753 0.6100 0.7569 0.4344 10018TIP3 H295160 8.322 4.933 3.691 0.1638 0.0096 0.3067 10019TIP3 OH295161 10.171 2.958 9.066 0.7840 0.6418 0.3415 10019TIP3 H195162 10.080 2.936 9.047 0.1322 -0.0738 3.5631 10019TIP3 H295163 10.213 2.873 9.081 1.3408 1.0535 1.2209 10020TIP3 OH295164 5.828 6.978 2.157 0.3342 -0.1167 -0.2165 10020TIP3 H195165 5.876 6.964 2.075 0.6398 2.8660 -0.6394 10020TIP3 H295166 5.864 6.912 2.217 1.3159 -1.2572 -1.9452 10021TIP3 OH295167 4.388 4.364 11.710 0.3665 0.4636 -0.0512 10021TIP3 H195168 4.458 4.375 11.645 -0.1946 -0.2851 -0.8077 10021TIP3 H295169 4.319 4.423 11.680 -0.7103 -1.3401 -1.3512 10022TIP3 OH295170 4.271 10.134 10.849 0.4107 -0.2336 0.0489 10022TIP3 H195171 4.307 10.115 10.936 -0.0544 -1.0130 0.0814 10022TIP3 H295172 4.283 10.054 10.799 0.4721 0.1384 -0.5480 10023TIP3 OH295173 3.896 7.568 11.818 0.5863 0.3740 -0.9203 10023TIP3 H195174 3.846 7.567 11.736 -1.0165 -0.4628 0.0102 10023TIP3 H295175 3.982 7.535 11.794 -0.2622 -1.1728 -2.0526 10024TIP3 OH295176 7.052 2.990 1.391 -0.6127 -0.3496 0.0606 10024TIP3 H195177 7.121 3.038 1.438 -1.9600 -0.1163 1.9250 10024TIP3 H295178 7.089 2.903 1.376 0.7131 0.2968 -0.5637 10025TIP3 OH295179 8.097 6.742 11.122 -0.1041 -0.1636 0.7192 10025TIP3 H195180 8.152 6.820 11.120 3.1028 -2.1758 1.0897 10025TIP3 H295181 8.082 6.725 11.215 -0.3660 -0.2531 0.6622 10026TIP3 OH295182 1.640 12.167 1.559 -0.2414 0.2812 0.2487 10026TIP3 H195183 1.601 12.208 1.637 -0.5160 0.9093 -0.2133 10026TIP3 H295184 1.705 12.230 1.529 -0.3465 0.1757 -0.2039 10027TIP3 OH295185 8.505 0.591 5.571 0.7789 0.2874 -0.8124 10027TIP3 H195186 8.522 0.679 5.540 -1.5721 0.6631 -1.2165 10027TIP3 H295187 8.526 0.534 5.497 -0.2367 0.7782 -1.5067 10028TIP3 OH295188 10.895 8.378 11.212 0.1193 0.0660 0.4308 10028TIP3 H195189 10.990 8.383 11.216 0.1051 0.4814 0.2286 10028TIP3 H295190 10.867 8.464 11.181 -0.3413 0.0518 0.8014 10029TIP3 OH295191 8.777 10.447 13.441 0.0151 -0.9919 0.0917 10029TIP3 H195192 8.744 10.369 13.397 1.3050 -0.2381 -2.4052 10029TIP3 H295193 8.732 10.520 13.397 -0.6731 -0.2548 1.9308 10030TIP3 OH295194 5.980 9.244 13.862 0.4620 0.5884 0.4563 10030TIP3 H195195 6.007 9.172 13.919 1.5112 0.7621 0.1911 10030TIP3 H295196 6.009 9.323 13.908 -0.2919 0.8308 0.5329 10031TIP3 OH295197 11.524 2.686 4.055 0.3787 -0.2466 0.0720 10031TIP3 H195198 11.513 2.612 3.995 1.1485 -0.6059 0.3602 10031TIP3 H295199 11.442 2.734 4.048 -0.1804 -1.1795 -0.0480 10032TIP3 OH295200 9.294 10.075 2.518 -0.7711 0.2389 -0.2435 10032TIP3 H195201 9.260 9.992 2.552 -0.9415 0.7717 0.9289 10032TIP3 H295202 9.221 10.136 2.526 0.3581 1.3890 2.2930 10033TIP3 OH295203 9.952 1.759 10.777 -0.0991 0.4591 -0.3437 10033TIP3 H195204 10.002 1.679 10.761 -0.9378 -0.2489 0.4661 10033TIP3 H295205 9.864 1.739 10.747 -1.1211 -0.0803 2.6375 10034TIP3 OH295206 7.358 8.595 13.654 -0.7117 -0.7810 -0.3648 10034TIP3 H195207 7.373 8.624 13.564 0.1796 -1.8100 -0.5680 10034TIP3 H295208 7.280 8.644 13.682 0.5018 1.5148 -0.7744 10035TIP3 OH295209 4.667 10.819 1.872 -0.3263 -0.0609 -0.2715 10035TIP3 H195210 4.602 10.816 1.802 -2.3675 -0.1855 1.4974 10035TIP3 H295211 4.724 10.892 1.850 -1.3769 0.3737 -1.6622 10036TIP3 OH295212 10.230 12.024 5.678 0.3464 -0.6040 0.3631 10036TIP3 H195213 10.313 11.975 5.679 0.4132 -0.5305 -0.5759 10036TIP3 H295214 10.162 11.958 5.684 0.4589 -0.7440 0.1072 10037TIP3 OH295215 4.307 1.968 10.323 0.5763 0.0566 0.2034 10037TIP3 H195216 4.256 1.994 10.247 0.3283 1.5920 0.8433 10037TIP3 H295217 4.359 1.894 10.294 2.1241 1.9168 -2.1310 10038TIP3 OH295218 1.021 10.192 9.735 -0.0774 0.2005 -0.3805 10038TIP3 H195219 1.016 10.176 9.640 -4.4081 -1.6683 -0.1064 10038TIP3 H295220 1.057 10.111 9.771 -1.3777 -0.4055 -0.3508 10039TIP3 OH295221 8.068 4.119 13.284 -0.5144 -0.1527 -0.4602 10039TIP3 H195222 8.051 4.033 13.323 -0.7628 0.2187 0.2715 10039TIP3 H295223 8.006 4.178 13.327 0.3401 0.5852 -0.1939 10040TIP3 OH295224 9.852 0.727 12.614 0.4150 -0.4873 0.4728 10040TIP3 H195225 9.843 0.786 12.689 -0.5147 -2.7062 2.2134 10040TIP3 H295226 9.872 0.642 12.652 1.8328 -1.3544 -1.9509 10041TIP3 OH295227 1.759 5.629 13.984 0.4154 0.7605 -0.0857 10041TIP3 H195228 1.725 5.547 14.019 1.5189 0.0109 -0.7274 10041TIP3 H295229 1.835 5.649 14.039 1.3471 0.2869 -1.1649 10042TIP3 OH295230 1.874 11.824 11.842 0.8213 -0.4313 0.2674 10042TIP3 H195231 1.937 11.895 11.846 -0.0105 0.3773 -0.4810 10042TIP3 H295232 1.907 11.758 11.903 1.4244 0.7473 1.2434 10043TIP3 OH295233 6.557 1.503 9.756 0.1298 -0.0002 -0.2103 10043TIP3 H195234 6.486 1.507 9.692 0.3604 -0.1258 -0.4740 10043TIP3 H295235 6.523 1.551 9.832 0.2444 1.0469 -0.7974 10044TIP3 OH295236 6.194 0.527 11.826 -0.8575 -0.2145 -0.0774 10044TIP3 H195237 6.144 0.468 11.883 1.5028 -2.4144 -0.1342 10044TIP3 H295238 6.183 0.490 11.738 1.2548 -1.1332 -0.0163 10045TIP3 OH295239 7.589 10.225 0.099 0.2325 0.1231 0.2264 10045TIP3 H195240 7.656 10.229 0.031 -0.7543 -0.3720 -0.8158 10045TIP3 H295241 7.545 10.141 0.083 0.1464 -0.1170 1.6458 10046TIP3 OH295242 2.724 11.715 12.166 0.2196 0.3223 0.0393 10046TIP3 H195243 2.816 11.688 12.162 -0.1015 -0.8321 0.3341 10046TIP3 H295244 2.677 11.638 12.196 -0.5531 1.6301 2.4583 10047TIP3 OH295245 4.227 3.512 4.212 -0.3064 -0.2838 0.7034 10047TIP3 H195246 4.318 3.487 4.199 -0.3496 -0.9210 1.5627 10047TIP3 H295247 4.214 3.588 4.155 0.5907 -0.5536 0.1254 10048TIP3 OH295248 0.962 1.898 11.988 0.3734 0.0106 0.1491 10048TIP3 H195249 0.883 1.851 12.013 0.1699 0.1532 -0.2230 10048TIP3 H295250 1.019 1.891 12.065 -0.4607 0.9428 0.8734 10049TIP3 OH295251 7.871 4.014 12.190 -0.3807 -0.1253 -0.1359 10049TIP3 H195252 7.946 4.070 12.169 -1.3079 0.3710 -2.4014 10049TIP3 H295253 7.895 3.928 12.156 -0.7284 -0.0214 -0.6533 10050TIP3 OH295254 11.622 10.450 2.833 0.2162 -0.2881 0.0614 10050TIP3 H195255 11.579 10.523 2.789 -0.1142 -1.7482 -2.2107 10050TIP3 H295256 11.703 10.436 2.783 0.4232 -1.2843 0.6365 10051TIP3 OH295257 2.788 2.361 10.480 -0.1659 0.2811 -0.1222 10051TIP3 H195258 2.781 2.310 10.561 0.3808 -1.5624 -1.1883 10051TIP3 H295259 2.734 2.314 10.417 0.5639 0.8750 -1.2259 10052TIP3 OH295260 11.643 9.436 0.149 -0.4593 0.5659 0.1208 10052TIP3 H195261 11.572 9.500 0.153 0.6988 1.9258 -0.1217 10052TIP3 H295262 11.677 9.434 0.238 -1.5019 -0.9612 0.5205 10053TIP3 OH295263 6.597 8.884 13.119 -0.1478 0.6928 -0.0842 10053TIP3 H195264 6.582 8.844 13.033 0.2520 0.5409 -0.0861 10053TIP3 H295265 6.509 8.905 13.151 -0.2397 2.6607 -1.4362 10054TIP3 OH295266 4.205 7.594 3.426 -0.2496 0.3747 0.2849 10054TIP3 H195267 4.215 7.662 3.493 -1.7894 0.9328 -0.0212 10054TIP3 H295268 4.243 7.633 3.347 -0.2647 0.4972 0.3384 10055TIP3 OH295269 9.672 11.319 3.498 -0.3989 -0.3648 0.4609 10055TIP3 H195270 9.740 11.262 3.462 -1.0221 0.4542 -2.2101 10055TIP3 H295271 9.590 11.276 3.477 -0.8352 0.8919 -0.5414 10056TIP3 OH295272 7.689 0.444 1.711 -0.1059 -0.4569 0.3071 10056TIP3 H195273 7.620 0.376 1.714 -1.3930 0.7941 -0.0209 10056TIP3 H295274 7.670 0.499 1.787 -0.9709 1.2846 -1.1058 10057TIP3 OH295275 2.027 8.013 13.835 0.2891 -0.3774 -0.0575 10057TIP3 H195276 2.043 8.101 13.801 -0.4709 0.4614 1.6435 10057TIP3 H295277 2.112 7.969 13.827 1.1487 1.0723 0.5902 10058TIP3 OH295278 4.661 7.899 0.970 -0.3047 0.3970 -0.5400 10058TIP3 H195279 4.599 7.916 1.041 2.0810 -0.3480 1.9266 10058TIP3 H295280 4.707 7.982 0.958 -0.5171 0.4463 -1.0024 10059TIP3 OH295281 7.061 3.636 11.524 0.1817 -0.0314 -0.1062 10059TIP3 H195282 6.965 3.634 11.524 0.1865 -1.6959 -0.1362 10059TIP3 H295283 7.087 3.544 11.523 1.7908 0.3885 -1.1018 10060TIP3 OH295284 0.074 7.369 0.309 -0.0846 -0.6249 0.2698 10060TIP3 H195285 0.004 7.409 0.361 1.8433 0.4224 2.2253 10060TIP3 H295286 0.125 7.318 0.372 0.8564 -1.4682 -1.1210 10061TIP3 OH295287 10.315 0.045 9.406 0.4243 -0.0517 -0.1000 10061TIP3 H195288 10.242 0.033 9.467 -0.0092 2.3046 -0.0487 10061TIP3 H295289 10.393 0.048 9.462 0.0158 2.2276 0.4365 10062TIP3 OH295290 7.805 4.121 4.313 -0.7631 -0.0617 -0.8246 10062TIP3 H195291 7.875 4.131 4.378 0.6276 -1.3862 -2.0416 10062TIP3 H295292 7.795 4.208 4.274 0.6599 0.0110 -1.0629 10063TIP3 OH295293 1.188 8.496 4.362 -0.7545 -0.2597 -0.1013 10063TIP3 H195294 1.094 8.492 4.380 -1.2057 1.8610 -1.7066 10063TIP3 H295295 1.202 8.433 4.291 -1.0932 -0.1087 -0.3040 10064TIP3 OH295296 0.929 2.327 14.102 -0.2693 0.1776 -0.5310 10064TIP3 H195297 0.866 2.333 14.031 0.2873 0.3518 -1.0151 10064TIP3 H295298 0.907 2.246 14.148 -0.3451 -0.1731 -1.1777 10065TIP3 OH295299 5.105 4.863 12.499 0.3350 0.1757 0.5449 10065TIP3 H195300 5.200 4.854 12.506 0.3304 1.2912 2.7439 10065TIP3 H295301 5.078 4.901 12.582 -1.9561 0.7209 -0.3742 10066TIP3 OH295302 11.416 8.359 10.523 -0.5944 0.1103 -0.3846 10066TIP3 H195303 11.416 8.316 10.609 -0.3700 0.8544 -0.0016 10066TIP3 H295304 11.493 8.324 10.479 0.6354 1.4422 0.6191 10067TIP3 OH295305 5.712 8.052 0.937 -0.3571 -0.3348 -0.2471 10067TIP3 H195306 5.670 8.001 1.006 -1.5192 -0.1085 -0.7551 10067TIP3 H295307 5.651 8.046 0.863 -0.8622 2.2756 -0.1391 10068TIP3 OH295308 11.134 8.478 10.846 0.1565 0.6272 0.2582 10068TIP3 H195309 11.049 8.461 10.805 1.2733 -0.8640 -1.6113 10068TIP3 H295310 11.162 8.562 10.809 0.1612 0.3773 -0.3138 10069TIP3 OH295311 1.795 1.408 13.658 0.1664 -0.3381 0.0997 10069TIP3 H195312 1.791 1.326 13.708 -1.1460 0.1212 0.7853 10069TIP3 H295313 1.805 1.476 13.724 -1.1881 0.2429 -0.2718 10070TIP3 OH295314 8.164 7.958 10.365 -0.0299 0.3049 0.2434 10070TIP3 H195315 8.181 7.933 10.274 -0.6082 1.4797 -0.2081 10070TIP3 H295316 8.101 7.894 10.396 1.2181 -0.9594 0.2907 10071TIP3 OH295317 10.420 0.010 1.228 -0.0191 0.1766 0.2357 10071TIP3 H195318 10.452 0.094 1.262 -0.3889 -0.0250 1.1169 10071TIP3 H295319 10.423 0.020 1.133 -1.9675 1.9753 0.2722 10072TIP3 OH295320 6.283 2.076 11.829 -0.5483 -0.1678 -0.0274 10072TIP3 H195321 6.352 2.013 11.809 -0.7628 0.0046 -1.3533 10072TIP3 H295322 6.308 2.155 11.781 -0.7696 0.4745 0.8769 10073TIP3 OH295323 6.415 2.990 10.186 0.6177 -0.2815 -0.6337 10073TIP3 H195324 6.446 3.001 10.276 -2.0029 2.9823 0.0749 10073TIP3 H295325 6.418 2.895 10.171 4.0812 -0.7139 1.6702 10074TIP3 OH295326 2.329 4.041 10.314 0.3856 -0.0402 0.1703 10074TIP3 H195327 2.264 3.983 10.354 -1.0186 2.0161 1.0880 10074TIP3 H295328 2.380 3.985 10.256 -2.3619 -1.7554 -0.7726 10075TIP3 OH295329 8.279 10.562 4.010 0.1359 0.2340 0.2464 10075TIP3 H195330 8.326 10.543 4.091 1.8787 -2.3705 -1.2416 10075TIP3 H295331 8.249 10.477 3.979 1.9956 0.6468 -3.2295 10076TIP3 OH295332 9.833 6.982 0.136 0.1535 -0.5357 -0.7796 10076TIP3 H195333 9.899 6.978 0.206 -0.0518 -0.9659 -0.6017 10076TIP3 H295334 9.767 7.042 0.169 0.0699 -0.7185 -0.6110 10077TIP3 OH295335 1.955 0.691 11.985 0.0104 -0.2964 -0.2467 10077TIP3 H195336 1.982 0.719 11.897 1.1143 -1.9384 -0.4913 10077TIP3 H295337 1.869 0.650 11.971 0.0968 -0.3846 -0.5314 10078TIP3 OH295338 0.083 2.771 3.482 0.5671 0.5558 -0.0315 10078TIP3 H195339 0.079 2.745 3.574 -0.9409 0.7870 0.0004 10078TIP3 H295340 0.093 2.867 3.485 -0.4234 0.6678 -0.0887 10079TIP3 OH295341 8.934 4.994 10.211 -0.1623 0.6772 0.3212 10079TIP3 H195342 8.899 5.066 10.160 1.7211 1.3137 -0.1533 10079TIP3 H295343 8.941 5.029 10.300 -1.4604 0.2620 0.6112 10080TIP3 OH295344 5.623 10.638 1.279 0.4575 -0.3759 0.2782 10080TIP3 H195345 5.666 10.625 1.364 2.5206 0.2345 -0.6065 10080TIP3 H295346 5.531 10.649 1.301 1.0559 0.9568 2.5756 10081TIP3 OH295347 7.449 11.832 13.448 0.2925 0.7336 0.1134 10081TIP3 H195348 7.405 11.855 13.366 1.0458 3.0219 0.2693 10081TIP3 H295349 7.511 11.763 13.423 -0.4115 0.4687 -0.9721 10082TIP3 OH295350 0.218 2.982 10.538 0.1733 -0.9947 0.2049 10082TIP3 H195351 0.126 3.009 10.545 -0.2018 -2.2975 0.5530 10082TIP3 H295352 0.215 2.897 10.494 1.2596 -0.8466 -0.2007 10083TIP3 OH295353 2.624 11.968 0.305 0.0350 -0.4081 0.2214 10083TIP3 H195354 2.626 11.986 0.399 1.2425 -0.4961 0.2298 10083TIP3 H295355 2.566 12.035 0.269 0.9202 0.7317 0.8231 10084TIP3 OH295356 5.897 5.208 0.301 0.3359 0.2294 -0.6990 10084TIP3 H195357 5.850 5.247 0.376 -0.1443 -0.9186 -0.3799 10084TIP3 H295358 5.987 5.196 0.333 0.2749 0.2816 -0.5026 10085TIP3 OH295359 1.647 9.477 9.244 0.0056 0.1876 0.1968 10085TIP3 H195360 1.572 9.515 9.290 -0.0533 -0.7742 0.9135 10085TIP3 H295361 1.723 9.515 9.287 -0.0471 -0.7408 1.1546 10086TIP3 OH295362 3.921 12.069 2.076 0.0063 0.5511 0.0733 10086TIP3 H195363 3.828 12.090 2.087 0.5177 1.5761 3.4721 10086TIP3 H295364 3.961 12.149 2.042 -0.2844 0.2128 -1.0851 10087TIP3 OH295365 7.072 11.709 13.643 -0.5574 0.3187 0.0128 10087TIP3 H195366 7.102 11.795 13.672 -2.2478 0.7934 0.4934 10087TIP3 H295367 7.073 11.714 13.548 1.8392 -0.0802 -0.0373 10088TIP3 OH295368 0.617 0.388 4.746 -0.0567 -0.1678 -0.2029 10088TIP3 H195369 0.664 0.353 4.822 -1.0777 -1.4657 -0.1422 10088TIP3 H295370 0.571 0.465 4.780 -0.8291 -0.9717 0.6109 10089TIP3 OH295371 5.678 7.613 12.468 1.1616 -0.4307 -0.2936 10089TIP3 H195372 5.768 7.583 12.479 1.0841 -0.8341 -0.7301 10089TIP3 H295373 5.626 7.533 12.459 0.7838 -0.1972 -0.2194 10090TIP3 OH295374 8.230 6.186 10.770 -0.1791 -0.1945 -0.0803 10090TIP3 H195375 8.135 6.175 10.774 -0.0864 -0.6819 2.9444 10090TIP3 H295376 8.264 6.128 10.838 2.2369 0.6069 -0.5027 10091TIP3 OH295377 1.349 8.320 10.526 -0.2042 0.0344 -0.1133 10091TIP3 H195378 1.352 8.350 10.617 -1.5544 1.1770 -0.4061 10091TIP3 H295379 1.312 8.231 10.531 0.1659 -0.0935 0.4766 10092TIP3 OH295380 7.754 8.984 2.842 0.1680 -0.8439 0.1608 10092TIP3 H195381 7.769 8.950 2.930 1.6189 0.3735 0.4269 10092TIP3 H295382 7.836 9.028 2.819 -0.5311 -0.2827 -1.4079 10093TIP3 OH295383 0.047 7.000 2.406 0.3756 -0.0048 -0.4729 10093TIP3 H195384 0.041 6.935 2.337 1.3779 -0.1356 -0.4532 10093TIP3 H295385 0.095 6.956 2.477 -0.2309 0.2749 0.1199 10094TIP3 OH295386 4.983 0.328 2.593 -0.5522 0.0341 0.2578 10094TIP3 H195387 4.947 0.416 2.603 1.9266 1.0409 1.0206 10094TIP3 H295388 5.055 0.339 2.530 -0.5275 -1.5586 -0.0272 10095TIP3 OH295389 1.056 9.183 1.431 0.2136 0.1108 0.3305 10095TIP3 H195390 1.092 9.218 1.349 0.5503 -0.2197 0.3349 10095TIP3 H295391 1.037 9.260 1.484 -0.7209 0.3693 -0.3517 10096TIP3 OH295392 11.748 5.919 12.742 -0.2334 0.5928 -0.5434 10096TIP3 H195393 11.766 5.919 12.648 1.0058 2.2158 -0.3558 10096TIP3 H295394 11.832 5.900 12.783 -0.3914 1.5290 0.2507 10097TIP3 OH295395 0.234 12.083 1.692 0.8739 -0.0873 0.0775 10097TIP3 H195396 0.156 12.098 1.746 0.6901 2.0562 -0.6712 10097TIP3 H295397 0.226 11.992 1.664 0.0193 -0.7100 2.1055 10098TIP3 OH295398 3.244 0.395 13.028 0.4266 -0.3356 -0.1942 10098TIP3 H195399 3.189 0.398 13.106 -0.5633 -0.2675 -0.8794 10098TIP3 H295400 3.328 0.361 13.059 -0.4232 -1.7900 0.6202 10099TIP3 OH295401 9.092 7.918 2.479 -0.1192 0.6393 0.0652 10099TIP3 H195402 9.107 8.012 2.478 1.7118 0.4126 -2.0329 10099TIP3 H295403 9.097 7.892 2.387 1.3220 -1.7390 0.7214 10100TIP3 OH295404 6.373 1.980 9.592 0.1625 -0.3011 -0.1325 10100TIP3 H195405 6.400 2.064 9.627 -1.9526 -0.1440 1.2317 10100TIP3 H295406 6.429 1.916 9.636 0.9728 0.2698 -0.3097 10101TIP3 OH295407 4.504 2.389 12.697 -0.7454 0.2321 0.3669 10101TIP3 H195408 4.444 2.408 12.625 -0.4936 -1.8634 -0.4809 10101TIP3 H295409 4.589 2.373 12.655 -0.7407 -1.7080 1.0029 10102TIP3 OH295410 10.700 2.176 0.960 -0.3742 0.4623 -0.1194 10102TIP3 H195411 10.648 2.110 1.006 1.6060 -0.4133 0.9611 10102TIP3 H295412 10.773 2.196 1.019 1.1246 0.8538 -1.9892 10103TIP3 OH295413 9.170 5.021 12.499 -0.0204 -0.0550 -0.3627 10103TIP3 H195414 9.132 4.954 12.556 1.9581 -0.1461 0.9412 10103TIP3 H295415 9.224 4.973 12.437 0.3192 0.2456 -0.3018 10104TIP3 OH295416 6.548 2.105 3.658 0.4837 -0.1964 -0.5984 10104TIP3 H195417 6.469 2.141 3.697 0.3442 0.7698 -1.7005 10104TIP3 H295418 6.520 2.025 3.613 0.4114 -0.6127 0.1799 10105TIP3 OH295419 7.127 2.594 13.562 0.5286 -0.4135 0.4407 10105TIP3 H195420 7.216 2.577 13.532 1.6125 1.1235 2.4671 10105TIP3 H295421 7.115 2.689 13.552 0.3239 -0.0897 2.9164 10106TIP3 OH295422 5.165 3.453 13.880 -0.0584 -0.0573 0.6255 10106TIP3 H195423 5.134 3.374 13.835 -0.8397 1.1104 -1.0026 10106TIP3 H295424 5.104 3.466 13.952 -0.1667 -0.7108 0.6557 10107TIP3 OH295425 8.127 5.200 11.710 -0.1247 0.2598 -0.2894 10107TIP3 H195426 8.205 5.255 11.704 0.5896 -0.7735 -0.7667 10107TIP3 H295427 8.096 5.192 11.620 -1.6429 1.8259 0.0491 10108TIP3 OH295428 8.521 11.520 3.337 -0.4668 -0.0392 0.3427 10108TIP3 H195429 8.474 11.476 3.408 -0.7525 -1.4192 -0.6397 10108TIP3 H295430 8.578 11.583 3.380 0.2646 -1.6705 1.9036 10109TIP3 OH295431 1.239 2.515 4.726 -0.1574 0.3743 -0.1424 10109TIP3 H195432 1.211 2.431 4.691 -1.4990 -0.4183 2.5118 10109TIP3 H295433 1.334 2.508 4.734 -0.1810 -0.6129 -0.6540 10110TIP3 OH295434 8.830 7.853 4.981 0.3314 -0.2338 0.4595 10110TIP3 H195435 8.782 7.928 4.948 1.7564 0.8035 0.6937 10110TIP3 H295436 8.915 7.857 4.939 1.9034 0.6464 3.4724 10111TIP3 OH295437 0.252 3.424 3.294 0.1185 -0.0494 -0.2763 10111TIP3 H195438 0.319 3.406 3.227 2.0687 -1.0287 1.8225 10111TIP3 H295439 0.197 3.345 3.294 -1.6943 1.0807 -2.5735 10112TIP3 OH295440 2.219 11.545 9.150 -0.8496 0.1652 -0.2699 10112TIP3 H195441 2.186 11.461 9.119 -1.7384 0.4321 -0.0694 10112TIP3 H295442 2.145 11.584 9.197 -0.3646 0.9470 -0.1417 10113TIP3 OH295443 11.610 3.863 14.213 0.0246 -0.2444 -0.0187 10113TIP3 H195444 11.637 3.828 14.128 -1.4364 0.1030 -0.6609 10113TIP3 H295445 11.530 3.912 14.194 -0.7452 -0.7691 1.6662 10114TIP3 OH295446 10.630 10.303 3.193 0.4202 -0.6158 0.2539 10114TIP3 H195447 10.654 10.392 3.218 -0.3799 -0.2533 -0.2577 10114TIP3 H295448 10.707 10.251 3.215 0.9233 0.2109 0.4899 10115TIP3 OH295449 9.318 2.591 11.749 0.1352 -0.3126 1.1167 10115TIP3 H195450 9.365 2.653 11.805 0.6146 1.0727 -0.7282 10115TIP3 H295451 9.365 2.593 11.666 -1.2142 -1.4435 0.2760 10116TIP3 OH295452 1.336 0.991 2.132 0.1988 0.1079 0.7938 10116TIP3 H195453 1.430 1.004 2.118 -0.2548 0.8114 -2.3273 10116TIP3 H295454 1.325 0.895 2.132 0.9067 0.0104 1.5536 10117TIP3 OH295455 0.712 2.073 13.705 -0.1877 -0.3878 -0.2016 10117TIP3 H195456 0.790 2.041 13.660 -1.0266 0.3441 -2.3058 10117TIP3 H295457 0.655 2.105 13.635 -1.6936 0.6150 1.3894 10118TIP3 OH295458 3.496 5.703 10.139 -0.3327 -0.2420 0.2079 10118TIP3 H195459 3.589 5.724 10.152 0.2813 -2.4464 -0.2166 10118TIP3 H295460 3.492 5.607 10.144 -2.5871 -0.2045 0.1273 10119TIP3 OH295461 0.900 5.340 11.701 0.4576 0.5544 0.3939 10119TIP3 H195462 0.947 5.423 11.692 -0.0604 0.7871 -0.2989 10119TIP3 H295463 0.837 5.355 11.771 -0.9993 1.4384 -1.0177 10120TIP3 OH295464 7.730 5.906 11.046 0.3227 0.4306 0.0060 10120TIP3 H195465 7.807 5.896 10.989 0.1779 -2.3017 0.1890 10120TIP3 H295466 7.656 5.887 10.989 -0.1481 1.5889 0.2035 10121TIP3 OH295467 3.443 3.160 1.422 0.1187 -0.6309 -0.1011 10121TIP3 H195468 3.437 3.180 1.329 -0.0592 1.9571 0.3838 10121TIP3 H295469 3.353 3.165 1.454 0.3401 0.1088 0.4549 10122TIP3 OH295470 0.291 5.411 1.801 0.3573 -0.3942 -0.0741 10122TIP3 H195471 0.311 5.473 1.731 -0.4880 3.1574 2.5563 10122TIP3 H295472 0.214 5.364 1.770 2.6885 -2.4576 -3.3686 10123TIP3 OH295473 11.360 3.491 11.205 -0.3950 0.1388 -0.0202 10123TIP3 H195474 11.366 3.397 11.193 -0.3686 0.2390 -0.8386 10123TIP3 H295475 11.371 3.504 11.299 0.9311 -0.5747 -0.0427 10124TIP3 OH295476 11.963 2.292 1.780 0.4957 0.0098 -1.0207 10124TIP3 H195477 11.894 2.358 1.790 -0.8883 -1.0827 -2.7274 10124TIP3 H295478 11.954 2.238 1.859 0.6477 0.9523 -0.3369 10125TIP3 OH295479 9.488 9.959 2.358 -0.2260 0.0713 0.0771 10125TIP3 H195480 9.410 9.984 2.408 0.3846 -1.3168 1.8416 10125TIP3 H295481 9.560 9.999 2.406 0.2135 0.8606 -1.2084 10126TIP3 OH295482 1.293 2.220 0.770 -0.0630 -0.1221 -0.1554 10126TIP3 H195483 1.338 2.303 0.756 0.5553 -0.4441 -0.1193 10126TIP3 H295484 1.225 2.240 0.834 -0.1667 0.4344 -0.4321 10127TIP3 OH295485 7.280 2.950 9.806 0.0105 0.0092 -0.1862 10127TIP3 H195486 7.313 2.902 9.882 1.7391 2.3742 0.6646 10127TIP3 H295487 7.338 2.922 9.734 -0.9741 -1.4503 -0.4540 10128TIP3 OH295488 0.055 7.997 5.148 -0.3503 0.7516 0.4915 10128TIP3 H195489 0.088 7.993 5.237 -2.0378 0.3491 1.1470 10128TIP3 H295490 12.260 8.074 5.147 -2.1128 -0.4531 0.4885 10129TIP3 OH295491 9.708 11.698 12.338 0.9317 0.1071 -0.0877 10129TIP3 H195492 9.714 11.742 12.253 0.4673 2.3325 0.9520 10129TIP3 H295493 9.798 11.678 12.361 0.9860 -1.8352 -1.6758 10130TIP3 OH295494 3.497 6.155 11.828 0.5091 -0.6472 -0.1217 10130TIP3 H195495 3.496 6.180 11.736 1.3860 -0.9680 -0.2244 10130TIP3 H295496 3.584 6.118 11.843 -0.2005 -2.2133 0.4152 10131TIP3 OH295497 9.114 2.817 3.522 0.1364 -0.3541 0.5267 10131TIP3 H195498 9.027 2.786 3.546 -0.1210 1.1920 1.7716 10131TIP3 H295499 9.111 2.827 3.427 -0.8676 -0.8220 0.4988 10132TIP3 OH295500 9.442 2.887 11.461 0.1635 0.3330 0.4328 10132TIP3 H195501 9.355 2.926 11.450 -0.2259 -1.0519 -2.4061 10132TIP3 H295502 9.499 2.939 11.405 0.3602 -0.8870 -0.5545 10133TIP3 OH295503 4.079 9.992 9.427 -0.9888 0.6099 -0.0696 10133TIP3 H195504 4.139 10.019 9.357 -1.6151 0.2026 -0.7649 10133TIP3 H295505 4.052 9.904 9.403 -1.3397 0.5299 0.6007 10134TIP3 OH295506 9.069 11.853 1.081 0.2881 -0.1804 0.0578 10134TIP3 H195507 9.137 11.900 1.034 0.3650 -0.4568 -0.1122 10134TIP3 H295508 9.092 11.760 1.070 -2.1712 -0.5732 -3.2955 10135TIP3 OH295509 0.093 5.901 5.757 -0.2476 0.6987 -0.1556 10135TIP3 H195510 0.055 5.919 5.671 0.8407 -1.3591 -1.1340 10135TIP3 H295511 0.172 5.954 5.760 -0.5016 1.0895 -0.2168 10136TIP3 OH295512 9.395 6.866 2.270 -0.3220 -0.0049 -0.2423 10136TIP3 H195513 9.487 6.841 2.286 -0.1818 -0.0883 -1.1446 10136TIP3 H295514 9.399 6.959 2.250 -0.4752 0.0582 0.0148 10137TIP3 OH295515 10.104 8.709 13.335 0.0972 0.0809 -0.4334 10137TIP3 H195516 10.026 8.680 13.288 0.3491 -1.2087 -0.0957 10137TIP3 H295517 10.080 8.796 13.369 -0.9354 0.0030 -0.9067 10138TIP3 OH295518 0.463 10.992 10.092 0.0511 -0.4904 0.0717 10138TIP3 H195519 0.450 10.903 10.125 0.6240 0.1359 2.1228 10138TIP3 H295520 0.382 11.038 10.116 -0.8356 -0.7604 -2.2192 10139TIP3 OH295521 9.351 7.203 4.042 -0.3810 -0.2255 -0.5841 10139TIP3 H195522 9.383 7.290 4.068 -1.2508 -0.5313 1.7018 10139TIP3 H295523 9.324 7.162 4.124 -0.9922 -2.2699 -1.7507 10140TIP3 OH295524 10.517 8.143 3.908 -0.0429 -0.1443 0.0662 10140TIP3 H195525 10.449 8.201 3.874 0.6604 1.1546 0.7613 10140TIP3 H295526 10.549 8.096 3.832 -1.2504 -0.2821 -0.3715 10141TIP3 OH295527 7.358 0.305 12.788 0.1197 0.2575 -0.0216 10141TIP3 H195528 7.272 0.318 12.828 0.9962 0.8739 1.7444 10141TIP3 H295529 7.359 0.366 12.713 -0.5263 1.1428 0.6679 10142TIP3 OH295530 5.916 9.521 10.580 -0.1484 0.1981 0.2978 10142TIP3 H195531 5.881 9.600 10.539 -1.7618 -0.3852 0.4882 10142TIP3 H295532 6.010 9.537 10.587 0.1867 0.4941 -3.2061 10143TIP3 OH295533 0.833 4.461 4.786 0.0560 -0.5972 -0.2130 10143TIP3 H195534 0.850 4.371 4.761 2.9980 0.2997 -1.9028 10143TIP3 H295535 0.868 4.468 4.875 -1.6998 -1.4354 0.6031 10144TIP3 OH295536 3.922 2.786 13.039 -0.1234 -0.0908 0.5653 10144TIP3 H195537 3.948 2.704 12.995 0.9664 1.4383 -1.8910 10144TIP3 H295538 3.828 2.778 13.050 -0.5829 -0.5057 -2.5488 10145TIP3 OH295539 9.783 10.816 0.954 -0.3855 0.3935 0.5931 10145TIP3 H195540 9.815 10.899 0.990 -1.1035 0.5363 0.9236 10145TIP3 H295541 9.705 10.796 1.005 0.2862 -0.9671 1.1445 10146TIP3 OH295542 9.207 7.621 10.864 -0.0193 0.1603 -0.1939 10146TIP3 H195543 9.186 7.684 10.932 1.5771 0.9899 -0.4161 10146TIP3 H295544 9.215 7.674 10.784 0.5793 -0.4303 -0.5361 10147TIP3 OH295545 1.667 0.507 1.091 0.3317 0.3771 0.4029 10147TIP3 H195546 1.692 0.560 1.015 -0.0239 0.3051 0.2299 10147TIP3 H295547 1.635 0.425 1.053 -0.6770 0.6717 0.5741 10148TIP3 OH295548 0.336 4.517 3.648 0.2065 0.1025 -0.8450 10148TIP3 H195549 0.285 4.568 3.585 1.3141 1.5844 -0.6194 10148TIP3 H295550 0.397 4.581 3.685 -0.9640 -0.4739 2.3956 10149TIP3 OH295551 11.524 4.914 13.329 -0.2030 -0.3350 0.8172 10149TIP3 H195552 11.449 4.917 13.388 0.8067 -1.9807 2.2803 10149TIP3 H295553 11.600 4.900 13.386 1.5777 3.2322 -0.3806 10150TIP3 OH295554 11.996 10.005 11.019 0.5732 -0.0121 -0.4326 10150TIP3 H195555 12.077 9.980 10.975 1.0614 0.5972 0.0941 10150TIP3 H295556 12.023 10.073 11.081 -0.7720 2.4335 -2.3261 10151TIP3 OH295557 10.309 10.347 13.211 -0.3240 0.0744 0.3689 10151TIP3 H195558 10.226 10.330 13.168 -0.3155 0.0470 0.3640 10151TIP3 H295559 10.372 10.360 13.140 -0.5543 1.2813 0.3666 10152TIP3 OH295560 8.232 10.925 2.951 -0.2836 0.1446 -0.7268 10152TIP3 H195561 8.241 10.972 2.868 -0.2867 -0.0356 -0.8290 10152TIP3 H295562 8.319 10.928 2.990 0.0818 -1.0119 -1.4023 10153TIP3 OH295563 2.670 1.483 9.421 0.3442 0.0874 0.0311 10153TIP3 H195564 2.656 1.441 9.506 0.5275 0.1776 0.1052 10153TIP3 H295565 2.661 1.412 9.358 -0.4262 0.1311 0.0763 10154TIP3 OH295566 11.386 9.931 4.685 -0.0245 0.1325 0.6919 10154TIP3 H195567 11.450 9.863 4.706 0.1614 0.0919 0.0173 10154TIP3 H295568 11.376 9.926 4.590 -0.1318 0.9482 0.6566 10155TIP3 OH295569 7.889 10.774 10.116 0.1530 0.1195 0.0370 10155TIP3 H195570 7.934 10.692 10.093 0.2555 -0.0945 0.9905 10155TIP3 H295571 7.832 10.791 10.040 0.1631 -0.8069 -0.1980 10156TIP3 OH295572 3.157 10.714 8.945 0.1118 0.2489 -0.2928 10156TIP3 H195573 3.150 10.763 8.863 1.4623 1.8959 0.5219 10156TIP3 H295574 3.195 10.776 9.007 -0.1197 -1.2042 1.3778 10157TIP3 OH295575 6.593 5.905 12.863 -0.6160 0.4793 -0.5502 10157TIP3 H195576 6.677 5.919 12.819 -0.3131 -0.4642 -0.2943 10157TIP3 H295577 6.597 5.814 12.893 -2.4059 -0.1425 -1.9952 10158TIP3 OH295578 3.504 11.352 0.407 -0.0352 0.1032 0.0409 10158TIP3 H195579 3.422 11.348 0.456 -0.3169 1.6837 -0.2480 10158TIP3 H295580 3.508 11.270 0.359 -2.0362 0.4557 -0.8197 10159TIP3 OH295581 0.119 11.867 4.050 -0.3718 0.4951 0.2248 10159TIP3 H195582 0.062 11.792 4.035 0.8908 -0.2995 -0.7988 10159TIP3 H295583 0.184 11.836 4.113 -0.2663 0.9650 0.3561 10160TIP3 OH295584 5.679 5.287 1.398 -0.1982 -0.0935 -0.4227 10160TIP3 H195585 5.758 5.312 1.446 0.3620 0.3753 -1.5509 10160TIP3 H295586 5.608 5.336 1.442 -0.0568 -1.2559 1.2055 10161TIP3 OH295587 3.908 0.783 13.566 -0.9658 -0.6300 0.3985 10161TIP3 H195588 3.836 0.846 13.573 -0.8484 -0.1137 -1.9273 10161TIP3 H295589 3.872 0.701 13.599 -1.3118 0.4629 2.9713 10162TIP3 OH295590 0.207 9.736 0.105 0.1366 0.2175 0.3278 10162TIP3 H195591 0.284 9.770 0.151 -0.1455 1.0168 0.2256 10162TIP3 H295592 0.229 9.645 0.086 2.0287 0.9828 -1.6919 10163TIP3 OH295593 4.911 11.155 12.619 -0.5642 0.0249 -0.0773 10163TIP3 H195594 4.837 11.202 12.583 0.0396 0.3907 -0.8564 10163TIP3 H295595 4.910 11.176 12.712 -0.8622 0.8099 -0.2526 10164TIP3 OH295596 9.121 6.085 0.421 0.1313 -0.1406 -0.1782 10164TIP3 H195597 9.178 6.111 0.348 0.0698 0.5963 0.0266 10164TIP3 H295598 9.049 6.038 0.379 0.0777 0.3093 -0.6006 10165TIP3 OH295599 6.470 0.210 13.430 -0.4725 -0.0420 0.5863 10165TIP3 H195600 6.486 0.293 13.386 -2.4609 -0.0979 -0.3371 10165TIP3 H295601 6.546 0.156 13.409 -0.4768 0.5934 -1.2133 10166TIP3 OH295602 7.468 12.208 1.860 0.4318 0.3969 -0.2235 10166TIP3 H195603 7.434 12.161 1.784 -0.5762 -0.1483 0.5391 10166TIP3 H295604 7.560 12.182 1.865 -0.0612 -1.4340 0.0986 10167TIP3 OH295605 9.982 4.814 10.019 -0.3613 -0.5296 -0.0183 10167TIP3 H195606 10.006 4.786 10.108 -1.2559 -1.0516 0.0718 10167TIP3 H295607 10.013 4.743 9.963 -1.1395 -0.9244 0.0389 10168TIP3 OH295608 6.001 10.745 1.745 0.5910 -0.2550 0.4890 10168TIP3 H195609 6.013 10.782 1.658 -0.9800 0.5115 0.5629 10168TIP3 H295610 5.982 10.652 1.730 -2.3633 0.3669 -0.2527 10169TIP3 OH295611 11.956 7.972 12.412 -0.7683 0.2119 0.4214 10169TIP3 H195612 11.917 8.053 12.379 -0.7354 -0.5510 -1.6191 10169TIP3 H295613 11.883 7.911 12.419 -0.2797 -0.7126 -1.7983 10170TIP3 OH295614 9.497 11.923 4.068 -0.2584 -0.0606 0.2390 10170TIP3 H195615 9.579 11.971 4.058 2.0561 -3.4018 1.3182 10170TIP3 H295616 9.506 11.879 4.153 -2.7731 -1.3272 -0.0710 10171TIP3 OH295617 8.832 10.472 3.296 -0.9845 0.4365 0.0646 10171TIP3 H195618 8.751 10.494 3.343 -0.9500 -1.9033 1.3543 10171TIP3 H295619 8.810 10.394 3.245 0.3016 0.0972 -0.0006 10172TIP3 OH295620 3.929 4.786 12.823 -0.3773 0.7676 0.0849 10172TIP3 H195621 3.972 4.853 12.770 0.8233 -0.7587 -0.9671 10172TIP3 H295622 3.981 4.706 12.807 0.1216 0.2171 3.6247 10173TIP3 OH295623 2.783 10.829 0.768 -0.2554 0.0428 0.0980 10173TIP3 H195624 2.758 10.910 0.723 -0.5490 -0.5089 -0.7532 10173TIP3 H295625 2.844 10.786 0.708 0.4743 -0.0244 0.8724 10174TIP3 OH295626 2.209 12.121 12.511 -0.0559 0.0059 0.0113 10174TIP3 H195627 2.117 12.100 12.529 -0.1179 -0.0116 -0.3217 10174TIP3 H295628 2.221 12.210 12.544 -0.5572 0.5317 -1.1977 10175TIP3 OH295629 9.346 6.822 2.826 0.2188 0.2257 -0.0387 10175TIP3 H195630 9.358 6.854 2.737 -1.3119 -0.2354 -0.4527 10175TIP3 H295631 9.390 6.738 2.828 0.3859 0.3069 -0.3213 10176TIP3 OH295632 5.244 11.263 2.198 0.0067 -0.2397 -0.4715 10176TIP3 H195633 5.308 11.295 2.262 -0.8642 -0.3248 0.4629 10176TIP3 H295634 5.293 11.201 2.144 0.3709 -1.4340 1.1775 10177TIP3 OH295635 5.503 12.068 3.776 -0.0838 -0.5811 -0.0084 10177TIP3 H195636 5.485 11.997 3.838 -0.2691 -1.2935 -0.8589 10177TIP3 H295637 5.531 12.023 3.696 -0.5770 0.2819 -0.6839 10178TIP3 OH295638 10.318 4.539 11.333 -0.1908 0.0403 -0.1021 10178TIP3 H195639 10.230 4.573 11.318 0.3717 1.2548 -0.7959 10178TIP3 H295640 10.316 4.450 11.298 -1.0045 0.2156 -0.5149 10179TIP3 OH295641 7.806 10.033 9.876 -0.1886 -0.3795 -0.6955 10179TIP3 H195642 7.867 10.102 9.851 -0.1771 -0.8033 -1.9393 10179TIP3 H295643 7.785 10.051 9.967 2.6600 -0.8451 0.1695 10180TIP3 OH295644 8.743 1.682 0.909 0.0559 -0.3617 -0.3478 10180TIP3 H195645 8.685 1.608 0.930 -0.3773 -0.3566 -1.4509 10180TIP3 H295646 8.693 1.759 0.938 0.0832 -0.4379 -0.0954 10181TIP3 OH295647 9.793 5.660 1.564 -0.1125 0.2709 0.6022 10181TIP3 H195648 9.799 5.756 1.566 -0.0089 0.2643 0.6101 10181TIP3 H295649 9.707 5.643 1.528 -0.1233 0.3678 0.5788 10182TIP3 OH295650 11.431 10.731 0.828 -0.3179 0.7593 0.3535 10182TIP3 H195651 11.360 10.668 0.840 1.2643 -0.9807 1.0584 10182TIP3 H295652 11.415 10.770 0.742 -1.4717 -0.4489 -0.0075 10183TIP3 OH295653 1.742 7.939 11.721 -0.0710 -0.7353 0.2873 10183TIP3 H195654 1.692 7.898 11.650 1.4473 -1.4730 -0.4064 10183TIP3 H295655 1.792 8.009 11.678 -1.2759 0.7154 1.1528 10184TIP3 OH295656 3.552 2.608 12.134 -0.3246 0.6056 -0.0731 10184TIP3 H195657 3.563 2.645 12.222 -0.4872 0.7287 -0.1020 10184TIP3 H295658 3.512 2.523 12.149 1.7943 -0.4163 0.1138 10185TIP3 OH295659 4.327 5.296 11.986 -0.5520 0.0482 0.4564 10185TIP3 H195660 4.387 5.349 12.039 0.8827 -0.5556 -0.5073 10185TIP3 H295661 4.383 5.254 11.921 -1.7299 -2.1226 0.7528 10186TIP3 OH295662 1.986 9.122 0.011 -0.6316 0.0953 0.5046 10186TIP3 H195663 2.011 9.029 0.015 -1.0527 -0.0406 0.0145 10186TIP3 H295664 2.069 9.169 0.015 -0.4059 -0.3048 0.6249 10187TIP3 OH295665 1.580 4.670 12.254 -0.5481 -0.1387 -0.2266 10187TIP3 H195666 1.646 4.689 12.188 1.0031 -1.1443 0.9817 10187TIP3 H295667 1.497 4.668 12.205 0.1727 1.8688 -1.6477 10188TIP3 OH295668 11.265 4.004 0.196 0.2075 -0.5998 0.5098 10188TIP3 H195669 11.317 4.073 0.238 0.5358 -0.2788 -0.4104 10188TIP3 H295670 11.188 3.996 0.253 -0.5119 1.5071 -0.0723 10189TIP3 OH295671 2.870 7.881 13.116 0.0373 0.2540 0.6404 10189TIP3 H195672 2.940 7.842 13.064 0.4878 -0.0437 1.4576 10189TIP3 H295673 2.895 7.863 13.207 -1.0671 0.1801 0.9435 10190TIP3 OH295674 10.164 1.491 2.848 0.2622 -0.2874 0.1835 10190TIP3 H195675 10.205 1.574 2.823 0.1910 -0.3521 -0.1542 10190TIP3 H295676 10.179 1.433 2.774 -0.1443 -0.4157 0.1989 10191TIP3 OH295677 11.460 8.271 0.860 -0.2065 0.0119 0.5652 10191TIP3 H195678 11.486 8.277 0.951 0.1399 -0.1215 0.4733 10191TIP3 H295679 11.542 8.271 0.811 -0.4077 1.8455 0.1526 10192TIP3 OH295680 9.581 10.390 5.535 -0.4772 -0.5167 0.3662 10192TIP3 H195681 9.565 10.314 5.591 -1.7895 -0.0131 0.7276 10192TIP3 H295682 9.675 10.405 5.541 -0.2649 -1.8200 0.6567 10193TIP3 OH295683 11.414 4.990 10.653 0.3161 0.1870 0.1613 10193TIP3 H195684 11.494 5.032 10.685 0.1277 0.0980 0.7568 10193TIP3 H295685 11.345 5.054 10.671 0.2094 0.1319 -0.0588 10194TIP3 OH295686 5.716 2.567 14.230 0.4923 -0.2723 0.0374 10194TIP3 H195687 5.681 2.484 14.198 0.9067 -0.6462 0.5303 10194TIP3 H295688 5.688 2.632 14.165 -0.7580 -0.6161 0.2225 10195TIP3 OH295689 6.421 11.553 10.191 -0.8544 -0.1457 0.0831 10195TIP3 H195690 6.371 11.492 10.137 -1.7974 1.1125 -0.4905 10195TIP3 H295691 6.466 11.610 10.129 0.8709 -0.8570 0.5981 10196TIP3 OH295692 12.122 2.668 11.253 0.2688 0.8903 -0.0411 10196TIP3 H195693 12.173 2.668 11.173 1.0199 2.3961 0.4049 10196TIP3 H295694 12.181 2.632 11.319 0.5724 2.0481 0.3450 10197TIP3 OH295695 11.981 2.913 11.295 -0.3924 -0.2118 -0.0764 10197TIP3 H195696 11.907 2.882 11.347 0.0389 0.2862 0.8655 10197TIP3 H295697 12.026 2.833 11.267 -0.8329 -0.4957 0.0244 10198TIP3 OH295698 6.491 5.492 12.073 -0.0448 -0.3087 -0.9380 10198TIP3 H195699 6.443 5.414 12.046 1.9695 -1.3889 -1.6305 10198TIP3 H295700 6.437 5.531 12.142 -1.7624 -1.5494 -1.5143 10199TIP3 OH295701 6.535 4.475 1.691 0.0081 0.9222 0.6579 10199TIP3 H195702 6.571 4.490 1.603 0.3040 -0.1418 0.5876 10199TIP3 H295703 6.451 4.521 1.690 -0.0197 0.8762 -0.2055 10200TIP3 OH295704 6.101 6.118 10.145 0.5138 -0.4875 -0.9228 10200TIP3 H195705 6.100 6.041 10.088 0.3835 0.1598 -1.8271 10200TIP3 H295706 6.008 6.140 10.156 0.5104 -0.9345 0.0108 10201TIP3 OH295707 3.476 8.000 12.204 -0.0571 0.0338 -0.0838 10201TIP3 H195708 3.493 7.913 12.169 -1.1083 0.9819 -3.3192 10201TIP3 H295709 3.381 8.011 12.196 0.2427 2.1727 -1.7886 10202TIP3 OH295710 3.436 4.184 10.452 0.2521 0.6656 0.6467 10202TIP3 H195711 3.435 4.274 10.484 0.8395 0.8367 0.1951 10202TIP3 H295712 3.456 4.131 10.529 4.5937 1.2827 0.1781 10203TIP3 OH295713 1.557 2.675 2.054 -0.5539 0.2425 -0.2720 10203TIP3 H195714 1.560 2.581 2.071 1.2659 0.3533 0.2004 10203TIP3 H295715 1.482 2.707 2.104 -0.3509 -0.7444 0.6867 10204TIP3 OH295716 3.906 7.421 13.502 -0.0857 0.1594 -0.0355 10204TIP3 H195717 3.841 7.491 13.512 -0.2604 -0.1296 0.9586 10204TIP3 H295718 3.924 7.393 13.592 1.0695 -0.0811 -0.3307 10205TIP3 OH295719 10.941 3.639 3.223 0.1934 -0.1174 0.0878 10205TIP3 H195720 11.025 3.670 3.190 -0.8096 0.1628 -2.4723 10205TIP3 H295721 10.944 3.544 3.212 0.2757 -0.1437 0.3190 10206TIP3 OH295722 5.080 11.900 10.505 0.4660 0.3733 0.1289 10206TIP3 H195723 5.055 11.986 10.472 -0.6451 0.2524 0.6048 10206TIP3 H295724 5.110 11.852 10.428 0.1509 0.8662 -0.3020 10207TIP3 OH295725 8.206 0.024 11.572 -0.3490 -0.4887 -0.7404 10207TIP3 H195726 8.162 0.109 11.565 1.4158 0.4750 -0.5889 10207TIP3 H295727 8.194 12.260 11.664 1.1251 0.7883 -0.1402 10208TIP3 OH295728 8.308 11.074 11.977 0.0362 0.1248 0.2803 10208TIP3 H195729 8.374 11.130 11.936 -0.1162 -0.0529 -0.2066 10208TIP3 H295730 8.269 11.129 12.045 1.5133 -0.1530 1.4072 10209TIP3 OH295731 5.482 7.346 0.479 0.1728 -0.2127 -0.2776 10209TIP3 H195732 5.529 7.363 0.397 0.2119 2.5009 0.2179 10209TIP3 H295733 5.456 7.254 0.473 2.3902 -0.8237 -2.1762 10210TIP3 OH295734 9.805 1.753 13.482 1.0820 -0.1165 -0.0123 10210TIP3 H195735 9.730 1.792 13.438 1.4655 -0.5300 -1.0886 10210TIP3 H295736 9.817 1.668 13.438 1.3624 -0.6510 1.0444 10211TIP3 OH295737 6.030 2.915 3.908 0.3203 0.1193 -0.2096 10211TIP3 H195738 6.009 2.969 3.832 1.6179 -0.7608 -1.2295 10211TIP3 H295739 5.999 2.827 3.884 -0.5919 0.1225 0.8953 10212TIP3 OH295740 3.004 3.632 10.577 -0.0983 -0.1685 0.0978 10212TIP3 H195741 2.974 3.703 10.520 -0.6640 -0.9128 -0.5554 10212TIP3 H295742 2.927 3.577 10.590 -0.2504 0.4637 2.3795 10213TIP3 OH295743 8.919 1.786 13.805 0.6443 0.2649 0.4987 10213TIP3 H195744 8.865 1.862 13.829 0.9025 1.2216 -1.7046 10213TIP3 H295745 8.861 1.711 13.817 -0.2199 0.9814 0.9492 10214TIP3 OH295746 10.122 7.989 12.562 -0.1380 0.1022 -0.1183 10214TIP3 H195747 10.123 7.902 12.601 -0.5278 0.0935 -0.1290 10214TIP3 H295748 10.207 8.027 12.587 -1.0212 0.7343 2.2007 10215TIP3 OH295749 11.296 1.513 9.332 -0.4042 0.1422 -0.1343 10215TIP3 H195750 11.302 1.559 9.416 0.3355 0.3540 -0.2958 10215TIP3 H295751 11.226 1.558 9.285 -0.8018 0.0425 0.3495 10216TIP3 OH295752 3.177 11.889 5.021 -0.0110 -0.1097 0.0457 10216TIP3 H195753 3.174 11.794 5.006 0.3871 -0.2084 0.5695 10216TIP3 H295754 3.191 11.926 4.934 -0.2964 -0.5252 -0.1814 10217TIP3 OH295755 3.167 7.998 1.827 -0.1797 0.5921 0.1367 10217TIP3 H195756 3.093 8.055 1.847 -1.0877 0.8133 -3.2483 10217TIP3 H295757 3.244 8.055 1.831 -0.6354 1.2012 0.2763 10218TIP3 OH295758 9.479 7.112 1.953 0.2738 -0.1121 0.0487 10218TIP3 H195759 9.523 7.087 2.035 1.7301 -0.4000 -0.7791 10218TIP3 H295760 9.427 7.189 1.976 1.5142 0.4724 1.0184 10219TIP3 OH295761 11.688 4.869 3.477 0.3323 -0.2082 0.3788 10219TIP3 H195762 11.687 4.885 3.572 0.2338 -1.0684 0.5302 10219TIP3 H295763 11.739 4.941 3.441 -1.0771 1.1046 0.8950 10220TIP3 OH295764 4.722 10.721 12.990 0.1350 -0.1771 0.0841 10220TIP3 H195765 4.698 10.749 12.902 -1.3033 -0.4194 0.3780 10220TIP3 H295766 4.724 10.626 12.986 2.2728 -0.1547 -0.2153 10221TIP3 OH295767 11.389 6.333 0.577 -0.7582 0.0048 -0.5399 10221TIP3 H195768 11.295 6.342 0.596 -0.9260 0.5680 -1.5635 10221TIP3 H295769 11.419 6.265 0.638 -1.3636 1.2960 1.2771 10222TIP3 OH295770 10.937 9.431 1.129 0.5748 -0.4053 -0.1301 10222TIP3 H195771 10.923 9.337 1.113 -0.9818 -0.4340 1.1054 10222TIP3 H295772 10.912 9.473 1.047 2.2814 -1.0998 -1.0529 10223TIP3 OH295773 0.972 0.372 5.196 0.8188 0.5129 0.1525 10223TIP3 H195774 0.980 0.338 5.107 -1.3497 1.4697 -0.4939 10223TIP3 H295775 0.912 0.446 5.188 0.0393 0.2422 2.5131 10224TIP3 OH295776 1.062 11.107 4.894 -0.1875 -0.0863 -0.1575 10224TIP3 H195777 1.098 11.137 4.977 -0.2089 1.3948 -0.6542 10224TIP3 H295778 1.003 11.177 4.866 -2.9040 -2.0430 0.2265 10225TIP3 OH295779 5.606 6.882 5.136 0.0393 0.0699 0.6910 10225TIP3 H195780 5.551 6.848 5.065 0.6979 -2.2608 1.2012 10225TIP3 H295781 5.680 6.922 5.091 -1.3515 2.0541 0.0302 10226TIP3 OH295782 4.180 8.832 10.708 0.5433 -0.2164 0.1248 10226TIP3 H195783 4.172 8.792 10.621 1.3892 0.9914 -0.5340 10226TIP3 H295784 4.111 8.790 10.760 0.3486 -1.3209 -0.9804 10227TIP3 OH295785 10.191 3.280 3.203 -0.0047 0.2167 -0.0014 10227TIP3 H195786 10.279 3.318 3.195 0.4258 -0.7776 -0.1771 10227TIP3 H295787 10.165 3.298 3.293 1.4313 -1.6085 0.8503 10228TIP3 OH295788 1.962 3.441 13.395 -0.1615 -0.8236 -0.3443 10228TIP3 H195789 1.919 3.355 13.395 -2.2323 0.1742 -0.2015 10228TIP3 H295790 1.961 3.468 13.303 0.1941 -0.7890 -0.3403 10229TIP3 OH295791 1.120 7.689 10.020 -0.3885 -0.2779 0.4085 10229TIP3 H195792 1.039 7.638 10.011 -1.5230 1.6105 -0.6737 10229TIP3 H295793 1.090 7.779 10.033 1.5447 0.4594 0.0207 10230TIP3 OH295794 10.814 1.806 9.715 -0.0279 -0.0850 -0.1465 10230TIP3 H195795 10.755 1.868 9.671 -2.1411 0.1530 2.7595 10230TIP3 H295796 10.778 1.720 9.694 0.0837 -0.0835 -0.3504 10231TIP3 OH295797 2.136 9.462 13.488 0.6213 0.1379 -0.6565 10231TIP3 H195798 2.177 9.387 13.445 0.9100 0.2420 -0.5658 10231TIP3 H295799 2.059 9.482 13.434 -0.7916 -1.6456 0.5682 10232TIP3 OH295800 9.057 10.705 10.362 0.6844 0.0905 0.4323 10232TIP3 H195801 9.032 10.706 10.455 -1.4239 -1.1265 -0.0585 10232TIP3 H295802 9.117 10.779 10.353 1.2874 0.0072 2.8419 10233TIP3 OH295803 12.052 0.407 13.382 -0.3738 -0.2520 -0.1818 10233TIP3 H195804 12.036 0.369 13.296 -1.4810 0.2046 -0.1886 10233TIP3 H295805 11.970 0.451 13.405 0.4330 1.0165 0.3880 10234TIP3 OH295806 4.905 0.394 1.228 0.0394 -0.3099 -0.0192 10234TIP3 H195807 4.847 0.455 1.274 1.1919 2.6932 -2.2264 10234TIP3 H295808 4.858 0.311 1.231 -2.5432 1.0544 1.6341 10235TIP3 OH295809 4.294 1.224 1.200 -0.1769 -0.1650 0.2674 10235TIP3 H195810 4.214 1.186 1.166 -0.3019 -1.1749 1.6032 10235TIP3 H295811 4.301 1.190 1.290 1.0760 0.9099 0.6161 10236TIP3 OH295812 1.624 3.831 4.139 -0.7420 -0.2281 0.1027 10236TIP3 H195813 1.621 3.747 4.093 0.2044 0.9469 -2.2127 10236TIP3 H295814 1.715 3.857 4.135 -1.1797 1.3626 -0.0422 10237TIP3 OH295815 11.944 7.884 1.129 -0.2093 0.3079 0.8138 10237TIP3 H195816 11.959 7.844 1.214 -0.8045 -1.9614 -0.0653 10237TIP3 H295817 12.028 7.920 1.103 0.1880 0.2295 1.9654 10238TIP3 OH295818 0.826 3.688 9.698 -0.3415 -0.0916 -0.0057 10238TIP3 H195819 0.754 3.747 9.675 0.6305 1.5021 0.9301 10238TIP3 H295820 0.869 3.670 9.614 -1.0474 -0.0450 -0.3917 10239TIP3 OH295821 8.453 3.671 0.021 -0.3082 0.0521 -0.6679 10239TIP3 H195822 8.421 3.743 0.077 0.0007 0.4680 -1.0163 10239TIP3 H295823 8.545 3.691 0.006 0.1264 -1.1256 0.2966 10240TIP3 OH295824 6.555 3.146 3.781 -0.4764 -0.1203 0.0629 10240TIP3 H195825 6.479 3.090 3.794 0.1203 -1.1208 -0.6266 10240TIP3 H295826 6.624 3.105 3.834 -0.0537 0.0150 -0.3752 10241TIP3 OH295827 10.505 10.324 0.291 -0.0857 -0.1911 0.5122 10241TIP3 H195828 10.542 10.251 0.341 -1.2911 -0.1949 1.4700 10241TIP3 H295829 10.575 10.388 0.286 -0.1819 0.2272 3.1241 10242TIP3 OH295830 10.360 2.726 1.401 0.7124 0.0480 -0.1558 10242TIP3 H195831 10.453 2.738 1.418 0.5797 -0.7016 1.2716 10242TIP3 H295832 10.328 2.675 1.476 -0.9088 0.5702 -0.4409 10243TIP3 OH295833 5.801 8.997 8.405 -0.0286 0.0917 0.0384 10243TIP3 H195834 5.734 9.016 8.339 -0.4647 1.6173 0.8657 10243TIP3 H295835 5.783 8.907 8.433 0.3677 -0.7201 -2.0996 10244TIP3 OH295836 10.169 1.463 11.716 -0.1307 -0.1037 -0.0918 10244TIP3 H195837 10.176 1.550 11.755 0.0527 -0.5193 0.8193 10244TIP3 H295838 10.192 1.477 11.624 0.0661 0.7807 0.0783 10245TIP3 OH295839 6.861 8.216 13.073 0.4948 -0.0010 -0.3566 10245TIP3 H195840 6.816 8.147 13.122 0.4266 0.7869 0.7492 10245TIP3 H295841 6.833 8.297 13.116 0.7703 0.6991 -1.4616 10246TIP3 OH295842 1.597 1.175 13.989 0.3737 0.0973 0.1089 10246TIP3 H195843 1.630 1.169 13.900 0.9071 -1.7824 0.3913 10246TIP3 H295844 1.508 1.139 13.984 -0.2898 1.6689 0.0368 10247TIP3 OH295845 5.023 11.874 4.592 -0.4546 -0.0939 0.0712 10247TIP3 H195846 5.013 11.963 4.559 1.0764 0.1092 0.0509 10247TIP3 H295847 5.015 11.882 4.687 0.3180 0.1890 0.1196 10248TIP3 OH295848 2.320 1.548 3.130 -0.0696 -0.0114 0.6666 10248TIP3 H195849 2.296 1.558 3.038 -1.7683 -2.7569 0.6812 10248TIP3 H295850 2.291 1.629 3.172 0.2010 1.0416 -1.0942 10249TIP3 OH295851 5.212 0.949 12.566 0.4057 -0.5311 0.1295 10249TIP3 H195852 5.216 1.037 12.602 0.5538 -0.4982 0.0343 10249TIP3 H295853 5.300 0.934 12.530 1.1440 -1.5919 2.2169 10250TIP3 OH295854 8.963 9.075 2.422 -0.7672 0.0966 0.2235 10250TIP3 H195855 8.979 9.122 2.341 -1.5203 -1.1598 -0.7059 10250TIP3 H295856 8.975 8.983 2.399 -2.4871 -0.4053 1.1256 10251TIP3 OH295857 7.372 3.436 9.653 0.4860 0.1953 0.0278 10251TIP3 H195858 7.467 3.433 9.649 0.5448 -0.8404 1.4782 10251TIP3 H295859 7.344 3.345 9.654 -0.4919 0.4792 0.1912 10252TIP3 OH295860 3.296 9.600 13.324 0.3569 0.3173 0.4400 10252TIP3 H195861 3.370 9.587 13.383 0.7222 -1.3783 -0.3504 10252TIP3 H295862 3.327 9.569 13.239 -0.9169 0.5962 -0.1513 10253TIP3 OH295863 7.707 7.681 0.107 0.1683 -0.0216 -0.0336 10253TIP3 H195864 7.646 7.721 0.167 -0.1327 -0.0337 -0.3280 10253TIP3 H295865 7.687 7.587 0.111 0.0898 -0.0131 -0.2164 10254TIP3 OH295866 3.877 3.091 12.074 0.2420 -0.4755 -0.3091 10254TIP3 H195867 3.860 3.099 12.168 -1.6648 3.1152 -0.7747 10254TIP3 H295868 3.819 3.021 12.044 -0.9043 -0.0250 0.8275 10255TIP3 OH295869 11.318 5.137 0.443 -0.0170 -0.0541 0.4566 10255TIP3 H195870 11.394 5.089 0.474 -0.8211 -2.5807 -1.1452 10255TIP3 H295871 11.248 5.115 0.505 -0.7688 -2.3790 -1.0652 10256TIP3 OH295872 0.075 0.816 0.171 -0.2746 -0.4149 -0.0826 10256TIP3 H195873 12.251 0.784 0.142 -1.0759 1.1595 0.3894 10256TIP3 H295874 0.100 0.880 0.105 1.2624 -1.8907 -0.9877 10257TIP3 OH295875 2.967 1.023 1.590 0.2681 0.1621 0.1019 10257TIP3 H195876 3.009 1.097 1.547 0.5791 1.2648 2.1736 10257TIP3 H295877 2.879 1.054 1.612 -0.1999 -0.6930 -0.4772 10258TIP3 OH295878 6.356 7.864 5.574 -0.3030 0.3795 1.0565 10258TIP3 H195879 6.299 7.940 5.564 1.3650 1.6421 0.6547 10258TIP3 H295880 6.336 7.829 5.660 -1.6772 0.7771 0.9097 10259TIP3 OH295881 6.610 4.370 0.759 -0.1581 -0.6580 -0.0934 10259TIP3 H195882 6.602 4.455 0.801 -0.2047 0.0486 -1.4705 10259TIP3 H295883 6.543 4.370 0.690 0.5113 -1.3946 -0.7741 10260TIP3 OH295884 2.613 7.965 13.082 0.3482 0.0047 -0.6294 10260TIP3 H195885 2.585 7.893 13.139 -0.5461 2.1644 1.8771 10260TIP3 H295886 2.708 7.967 13.092 0.4430 -1.1371 -1.1683 10261TIP3 OH295887 10.734 0.555 5.201 -0.1164 0.2734 -0.6417 10261TIP3 H195888 10.753 0.540 5.293 -0.4224 -0.9969 -0.7717 10261TIP3 H295889 10.760 0.474 5.157 -2.1455 -0.0335 -1.3610 10262TIP3 OH295890 6.863 9.663 14.070 0.2110 0.6954 -0.3740 10262TIP3 H195891 6.908 9.670 13.986 1.0439 -0.8270 -0.0852 10262TIP3 H295892 6.933 9.654 14.134 -0.4587 -1.2816 0.1337 10263TIP3 OH295893 3.379 10.633 0.100 0.5019 0.5731 0.3016 10263TIP3 H195894 3.454 10.604 0.152 -0.3865 -0.5380 0.9952 10263TIP3 H295895 3.319 10.558 0.099 -0.3616 1.2485 -0.6975 10264TIP3 OH295896 4.907 7.359 2.849 -0.1007 0.2504 0.8508 10264TIP3 H195897 4.957 7.293 2.898 1.3848 1.0821 0.5396 10264TIP3 H295898 4.912 7.329 2.758 0.5113 0.7267 0.7195 10265TIP3 OH295899 7.041 1.847 2.324 0.4852 -0.5114 -0.0339 10265TIP3 H195900 7.110 1.845 2.391 1.2157 0.1554 -0.7317 10265TIP3 H295901 7.089 1.852 2.241 -0.3521 2.1924 -0.4546 10266TIP3 OH295902 3.539 8.891 1.420 -0.2641 0.2620 -0.2475 10266TIP3 H195903 3.530 8.837 1.342 0.1348 -1.2916 0.7493 10266TIP3 H295904 3.450 8.920 1.440 -0.3719 0.6329 -1.2324 10267TIP3 OH295905 5.716 9.088 4.979 0.6323 -0.4513 0.3132 10267TIP3 H195906 5.641 9.035 5.003 -0.4887 0.8038 -0.3116 10267TIP3 H295907 5.761 9.104 5.062 1.2358 -2.6348 0.4790 10268TIP3 OH295908 10.213 2.635 10.268 -0.4433 0.5375 0.1616 10268TIP3 H195909 10.204 2.638 10.363 -0.0593 -0.0397 0.2213 10268TIP3 H295910 10.132 2.674 10.235 -1.1873 -0.4719 0.7193 10269TIP3 OH295911 5.014 7.444 1.811 -0.7778 0.5373 -0.4131 10269TIP3 H195912 5.039 7.536 1.814 0.0617 0.2935 1.2232 10269TIP3 H295913 5.079 7.400 1.866 0.0312 -1.3476 -2.7039 10270TIP3 OH295914 7.118 4.145 9.563 0.1206 0.2463 -0.2995 10270TIP3 H195915 7.147 4.145 9.472 0.6077 -1.7404 -0.2028 10270TIP3 H295916 7.065 4.066 9.571 -0.6260 0.8502 0.9430 10271TIP3 OH295917 5.359 4.492 11.792 0.0465 0.6546 0.2308 10271TIP3 H195918 5.396 4.404 11.778 -0.4368 0.2040 1.6437 10271TIP3 H295919 5.265 4.477 11.798 -0.2983 1.6074 -1.8865 10272TIP3 OH295920 4.882 3.584 3.281 -0.2009 -0.0675 -0.5454 10272TIP3 H195921 4.860 3.533 3.359 -1.2389 -1.6593 -1.8124 10272TIP3 H295922 4.940 3.653 3.313 1.3930 -2.1150 1.2569 10273TIP3 OH295923 3.471 0.719 13.491 -0.1040 0.1187 -0.1511 10273TIP3 H195924 3.507 0.630 13.494 -0.2396 0.0523 -0.5317 10273TIP3 H295925 3.387 0.709 13.447 0.9661 0.8124 -2.5149 10274TIP3 OH295926 9.451 3.443 4.461 0.5417 -0.0051 -0.0417 10274TIP3 H195927 9.409 3.429 4.376 -0.1836 -1.2832 0.4942 10274TIP3 H295928 9.540 3.410 4.449 -0.0817 -1.8813 0.1627 10275TIP3 OH295929 11.737 11.030 9.074 -0.2237 -0.4491 0.3340 10275TIP3 H195930 11.756 10.965 9.005 -1.9298 0.3483 -0.9626 10275TIP3 H295931 11.813 11.026 9.132 -0.3161 -3.7140 0.4207 10276TIP3 OH295932 4.219 5.986 12.254 0.1123 -0.5027 -0.3764 10276TIP3 H195933 4.183 6.050 12.315 2.8647 -0.5458 1.5029 10276TIP3 H295934 4.221 6.031 12.170 -2.7033 -0.0076 -0.2463 10277TIP3 OH295935 7.668 7.684 1.225 0.4814 0.0561 0.0151 10277TIP3 H195936 7.668 7.778 1.204 -0.7440 0.4388 1.5612 10277TIP3 H295937 7.618 7.678 1.306 -0.2574 -2.0653 -0.5541 10278TIP3 OH295938 6.614 5.651 10.444 -0.0034 -0.2400 -0.2204 10278TIP3 H195939 6.575 5.708 10.378 -1.0883 -2.2259 -1.4061 10278TIP3 H295940 6.543 5.594 10.471 0.8524 -0.5526 1.4854 10279TIP3 OH295941 5.318 7.895 2.974 0.1929 0.4346 -0.3316 10279TIP3 H195942 5.347 7.969 2.922 0.9304 0.3119 -0.1143 10279TIP3 H295943 5.269 7.839 2.913 -0.1674 0.9845 -0.5457 10280TIP3 OH295944 10.535 7.523 9.357 -0.2026 -0.0809 -0.3983 10280TIP3 H195945 10.449 7.555 9.386 0.9792 1.6062 1.5520 10280TIP3 H295946 10.588 7.522 9.437 2.0382 0.4450 -1.7844 10281TIP3 OH295947 11.387 0.770 11.629 -0.3300 0.9939 0.0044 10281TIP3 H195948 11.425 0.850 11.666 -1.0143 1.7976 -0.9856 10281TIP3 H295949 11.461 0.728 11.583 -0.4059 2.1730 -1.2820 10282TIP3 OH295950 11.975 12.009 12.951 -0.1870 -0.0525 -0.0998 10282TIP3 H195951 11.997 11.926 12.993 -2.0928 -0.9097 -0.6664 10282TIP3 H295952 11.997 11.997 12.859 -0.0483 0.2387 -0.1058 10283TIP3 OH295953 4.513 8.398 0.122 -0.3469 -0.2118 0.1218 10283TIP3 H195954 4.555 8.347 0.053 -0.2394 -1.0590 0.7901 10283TIP3 H295955 4.421 8.372 0.119 -0.3913 -0.0554 0.1327 10284TIP3 OH295956 1.051 7.445 12.058 -0.0481 0.3150 -0.4935 10284TIP3 H195957 1.020 7.362 12.022 1.0405 0.0811 -0.9402 10284TIP3 H295958 0.979 7.475 12.114 -0.2552 -1.2080 0.1256 10285TIP3 OH295959 3.302 10.390 4.836 0.2213 -0.4830 0.2642 10285TIP3 H195960 3.296 10.481 4.865 2.6621 -0.2682 0.2643 10285TIP3 H295961 3.386 10.384 4.791 -1.7867 -1.6942 -3.7629 10286TIP3 OH295962 11.804 6.317 1.830 -0.4601 -0.1400 0.0104 10286TIP3 H195963 11.747 6.240 1.841 -1.4354 0.8416 2.6269 10286TIP3 H295964 11.744 6.386 1.802 -0.1217 0.3151 0.4028 10287TIP3 OH295965 12.014 8.460 3.842 0.0918 0.0448 1.0484 10287TIP3 H195966 11.923 8.432 3.833 0.3081 -1.0057 1.9014 10287TIP3 H295967 12.065 8.379 3.835 1.0421 0.7177 -0.2925 10288TIP3 OH295968 7.119 1.462 4.252 0.1741 -0.0018 -0.3778 10288TIP3 H195969 7.070 1.426 4.179 0.2392 0.9925 -0.9333 10288TIP3 H295970 7.095 1.408 4.327 0.2571 -1.1551 -1.1718 10289TIP3 OH295971 2.486 11.025 9.789 -0.2638 -0.2133 -0.0139 10289TIP3 H195972 2.504 11.115 9.817 -1.2473 -0.9205 3.3444 10289TIP3 H295973 2.391 11.022 9.779 -0.5286 -1.3822 2.2678 10290TIP3 OH295974 10.815 3.420 13.129 -0.4081 0.4327 -0.2846 10290TIP3 H195975 10.878 3.369 13.078 1.1995 2.1926 -0.1656 10290TIP3 H295976 10.757 3.354 13.167 2.5404 -1.5264 1.2207 10291TIP3 OH295977 7.440 9.963 10.224 -0.0639 0.0171 0.6800 10291TIP3 H195978 7.423 9.960 10.130 -1.2641 0.9921 0.8400 10291TIP3 H295979 7.444 10.057 10.245 -2.0377 -0.1414 1.9555 10292TIP3 OH295980 0.460 1.598 11.578 -0.4204 -0.2015 0.4931 10292TIP3 H195981 0.445 1.601 11.483 0.2769 -1.4017 0.3226 10292TIP3 H295982 0.545 1.555 11.588 -0.2697 0.3264 1.6596 10293TIP3 OH295983 0.512 2.698 9.560 0.2984 0.2376 -0.5908 10293TIP3 H195984 0.519 2.768 9.625 -0.6578 -0.2393 0.0543 10293TIP3 H295985 0.432 2.718 9.512 0.9949 0.5819 -1.6447 10294TIP3 OH295986 9.543 5.034 11.928 0.2182 0.7449 -0.0646 10294TIP3 H195987 9.461 5.081 11.914 0.6419 1.6142 0.2734 10294TIP3 H295988 9.516 4.944 11.949 -0.5723 0.6045 -1.5533 10295TIP3 OH295989 6.119 8.349 0.596 0.2569 0.3499 -0.3674 10295TIP3 H195990 6.103 8.365 0.689 0.5875 0.9855 -0.4178 10295TIP3 H295991 6.052 8.285 0.572 0.3131 0.0020 0.3597 10296TIP3 OH295992 3.383 0.985 11.306 -0.0907 -0.3634 0.1460 10296TIP3 H195993 3.291 0.980 11.333 -0.1404 1.7561 0.5391 10296TIP3 H295994 3.382 0.958 11.214 -1.1127 -0.2710 0.1154 10297TIP3 OH295995 5.010 3.493 11.933 -0.2467 -0.1919 0.4376 10297TIP3 H195996 5.039 3.579 11.904 0.5319 -0.6278 -0.1389 10297TIP3 H295997 5.042 3.433 11.865 0.7677 -1.1461 1.7009 10298TIP3 OH295998 7.589 9.764 12.322 -0.0009 -0.0285 0.4821 10298TIP3 H195999 7.497 9.767 12.349 -0.3721 -0.5414 -0.6528 10298TIP3 H296000 7.638 9.780 12.403 -1.0715 -0.2764 1.2108 10299TIP3 OH296001 3.742 4.390 2.547 0.3141 -0.2120 -0.4932 10299TIP3 H196002 3.818 4.355 2.501 0.7953 -0.4943 0.4844 10299TIP3 H296003 3.719 4.469 2.499 3.2187 1.7079 0.9989 10300TIP3 OH296004 4.718 10.443 13.821 -0.6328 0.5341 -0.4104 10300TIP3 H196005 4.748 10.523 13.866 -2.3192 0.1007 1.6225 10300TIP3 H296006 4.685 10.387 13.891 -1.4979 -1.0676 -2.0234 10301TIP3 OH296007 5.040 11.222 2.018 -0.3313 0.6629 0.1399 10301TIP3 H196008 5.121 11.237 2.067 -0.9065 -0.0183 1.3367 10301TIP3 H296009 5.060 11.148 1.961 0.1263 0.9921 -0.1284 10302TIP3 OH296010 0.642 10.732 3.172 0.3640 -0.3333 0.2406 10302TIP3 H196011 0.672 10.823 3.171 2.0589 -0.8669 0.2349 10302TIP3 H296012 0.551 10.737 3.142 0.7989 1.2259 -0.9686 10303TIP3 OH296013 8.119 2.999 10.154 -0.1342 -0.4178 -0.0590 10303TIP3 H196014 8.171 3.003 10.234 1.8479 0.7151 -1.3265 10303TIP3 H296015 8.058 3.073 10.161 0.2957 -0.0904 0.2225 10304TIP3 OH296016 8.729 2.703 13.990 0.1834 -0.2151 -0.3822 10304TIP3 H196017 8.717 2.766 14.061 1.2263 -0.6001 0.1584 10304TIP3 H296018 8.764 2.755 13.918 0.6678 -0.1007 -0.0682 10305TIP3 OH296019 10.996 0.644 11.954 -0.1460 -0.5353 -0.0927 10305TIP3 H196020 11.087 0.637 11.923 0.2207 0.9302 0.5718 10305TIP3 H296021 10.992 0.729 11.999 -1.5903 -1.0149 0.7593 10306TIP3 OH296022 1.589 11.654 12.039 -0.0424 0.1966 0.1108 10306TIP3 H196023 1.575 11.633 11.947 -0.9163 -1.3793 0.5759 10306TIP3 H296024 1.504 11.685 12.070 0.3937 1.2969 0.2734 10307TIP3 OH296025 4.950 2.334 10.371 -0.3162 0.2173 -0.3375 10307TIP3 H196026 4.942 2.384 10.290 -0.7906 -0.0422 -0.4542 10307TIP3 H296027 4.965 2.399 10.439 1.9871 0.3371 -0.8785 10308TIP3 OH296028 4.974 9.459 9.394 0.5223 -0.3868 0.1755 10308TIP3 H196029 5.010 9.424 9.476 0.1630 -2.3490 -0.4320 10308TIP3 H296030 4.913 9.527 9.421 -0.6236 -1.9182 1.6836 10309TIP3 OH296031 5.123 3.277 12.865 0.8164 0.2240 0.1859 10309TIP3 H196032 5.032 3.249 12.860 0.5064 0.7758 2.0551 10309TIP3 H296033 5.119 3.369 12.891 1.9067 -0.0325 1.3753 10310TIP3 OH296034 1.401 3.021 11.971 -0.2769 -0.1042 0.4751 10310TIP3 H196035 1.328 3.079 11.949 -0.0767 -0.8011 -2.5323 10310TIP3 H296036 1.479 3.077 11.964 -0.2950 -0.0554 0.6525 10311TIP3 OH296037 9.921 7.472 2.898 -0.3768 -0.4560 -0.2137 10311TIP3 H196038 9.950 7.484 2.989 -0.8371 -2.1438 0.1863 10311TIP3 H296039 9.862 7.546 2.882 1.8725 1.4877 -0.1347 10312TIP3 OH296040 2.365 6.283 0.816 0.3485 -0.4841 -0.1155 10312TIP3 H196041 2.296 6.349 0.819 1.0223 0.2909 -0.9166 10312TIP3 H296042 2.353 6.240 0.731 0.2344 -1.0530 0.1814 10313TIP3 OH296043 3.560 7.437 13.702 -0.3802 0.7603 0.0009 10313TIP3 H196044 3.583 7.485 13.623 -2.8373 1.8738 -0.1192 10313TIP3 H296045 3.555 7.346 13.674 0.2972 0.9478 -0.7536 10314TIP3 OH296046 10.495 10.291 3.566 -0.0349 0.1103 0.1889 10314TIP3 H196047 10.588 10.310 3.582 0.2243 -0.5915 -0.3921 10314TIP3 H296048 10.475 10.338 3.485 1.0947 -3.2287 -2.2703 10315TIP3 OH296049 4.293 9.066 1.360 0.1162 -0.9085 0.1875 10315TIP3 H196050 4.255 9.064 1.448 0.2382 -2.2947 0.2178 10315TIP3 H296051 4.368 9.125 1.368 -1.3095 0.9758 0.3934 10316TIP3 OH296052 4.553 2.543 4.784 0.4579 0.7078 0.1401 10316TIP3 H196053 4.626 2.519 4.842 -0.7996 1.0326 1.9463 10316TIP3 H296054 4.479 2.493 4.817 -0.8022 2.5134 0.2043 10317TIP3 OH296055 3.684 9.379 10.447 0.2181 0.0668 0.2798 10317TIP3 H196056 3.615 9.367 10.381 0.5779 0.9172 -0.2687 10317TIP3 H296057 3.648 9.442 10.509 1.2465 2.2045 -1.1737 10318TIP3 OH296058 5.826 0.348 12.375 -0.4945 -0.0865 -0.0544 10318TIP3 H196059 5.825 0.258 12.344 0.6161 0.6732 -2.5871 10318TIP3 H296060 5.818 0.341 12.470 -1.0641 -2.7907 -0.2232 10319TIP3 OH296061 2.024 11.662 12.840 0.1942 0.5034 1.1508 10319TIP3 H196062 2.056 11.666 12.750 -1.5307 -0.7062 0.4369 10319TIP3 H296063 2.026 11.753 12.870 -0.4237 1.1129 -0.5598 10320TIP3 OH296064 3.535 9.550 2.208 0.3356 0.7081 0.2612 10320TIP3 H196065 3.484 9.480 2.167 0.1965 0.3811 0.9772 10320TIP3 H296066 3.617 9.508 2.233 0.7997 1.1286 -0.4960 10321TIP3 OH296067 3.388 1.984 2.463 -0.7804 0.1987 0.4819 10321TIP3 H196068 3.461 1.951 2.515 -0.5251 2.0020 1.3323 10321TIP3 H296069 3.412 1.966 2.373 0.2076 -0.1891 0.8142 10322TIP3 OH296070 0.889 2.194 4.364 0.0181 -0.0166 0.3633 10322TIP3 H196071 0.896 2.132 4.436 1.2888 0.2209 0.4818 10322TIP3 H296072 0.960 2.257 4.380 0.1306 0.2182 -0.9212 10323TIP3 OH296073 5.515 2.267 10.590 0.1490 0.2673 0.2525 10323TIP3 H196074 5.486 2.358 10.579 2.2828 1.0767 0.6473 10323TIP3 H296075 5.585 2.257 10.526 1.2399 -0.4405 1.4978 10324TIP3 OH296076 1.192 3.271 11.560 -0.5548 0.5901 0.2163 10324TIP3 H196077 1.288 3.262 11.556 -0.4424 1.4749 0.7413 10324TIP3 H296078 1.164 3.259 11.469 0.0565 0.3371 0.0522 10325TIP3 OH296079 7.384 10.647 10.410 -0.0740 -0.0616 0.4026 10325TIP3 H196080 7.399 10.683 10.497 0.5544 -0.3265 0.4089 10325TIP3 H296081 7.470 10.613 10.383 -0.4137 -0.5737 -0.0468 10326TIP3 OH296082 3.428 5.331 9.541 0.4267 0.1545 0.0080 10326TIP3 H196083 3.424 5.344 9.446 1.4661 1.5544 0.1278 10326TIP3 H296084 3.513 5.290 9.556 0.3715 0.1699 0.3678 10327TIP3 OH296085 6.440 8.095 10.429 -0.2827 -0.4354 -0.8508 10327TIP3 H196086 6.461 8.050 10.510 0.2304 0.0053 -0.7303 10327TIP3 H296087 6.346 8.083 10.418 -0.2238 -1.1544 -0.5988 10328TIP3 OH296088 2.986 2.502 10.774 0.0414 -0.2261 -0.2639 10328TIP3 H196089 3.012 2.482 10.684 0.5732 0.9559 -0.4011 10328TIP3 H296090 2.891 2.515 10.769 0.0877 -0.0221 -0.6905 10329TIP3 OH296091 3.535 3.269 12.320 0.1627 0.8114 0.9087 10329TIP3 H196092 3.518 3.331 12.391 -0.4017 -0.0753 1.5766 10329TIP3 H296093 3.462 3.280 12.260 -0.7607 -0.2256 1.7872 10330TIP3 OH296094 8.455 6.938 12.899 0.1893 0.6908 -0.0713 10330TIP3 H196095 8.471 7.020 12.851 0.6173 -0.0507 -1.2297 10330TIP3 H296096 8.541 6.899 12.910 -0.1269 -0.1964 -0.6310 10331TIP3 OH296097 3.352 9.678 2.788 -0.0048 -0.2174 -0.7550 10331TIP3 H196098 3.409 9.716 2.855 0.6288 -1.5661 -0.5087 10331TIP3 H296099 3.296 9.751 2.760 1.0504 0.8451 -0.1727 10332TIP3 OH296100 4.492 9.709 4.225 0.0270 -0.3497 -0.4283 10332TIP3 H196101 4.480 9.614 4.230 -1.8690 -0.1016 0.1915 10332TIP3 H296102 4.569 9.725 4.280 -0.8519 -1.3262 1.1673 10333TIP3 OH296103 7.486 6.412 13.449 0.0883 0.1972 -0.2413 10333TIP3 H196104 7.460 6.494 13.408 -1.2263 -0.1820 -0.2183 10333TIP3 H296105 7.511 6.355 13.377 1.2307 0.6718 -0.2430 10334TIP3 OH296106 1.628 8.628 0.041 -0.2972 -0.2615 -0.6001 10334TIP3 H196107 1.587 8.643 0.127 0.9237 0.8675 -0.1704 10334TIP3 H296108 1.715 8.595 0.062 0.5815 1.4549 -1.3132 10335TIP3 OH296109 3.770 11.770 2.326 0.4470 0.1661 0.3386 10335TIP3 H196110 3.817 11.713 2.266 -0.4139 -0.2672 0.0583 10335TIP3 H296111 3.803 11.858 2.306 1.2614 -0.1463 0.2815 10336TIP3 OH296112 6.422 3.636 2.792 -0.1234 0.7668 0.1598 10336TIP3 H196113 6.453 3.627 2.702 -1.3387 -0.4573 -0.1701 10336TIP3 H296114 6.343 3.689 2.785 0.8758 2.4171 0.7874 10337TIP3 OH296115 3.863 0.128 12.989 -0.2821 -0.2048 0.7029 10337TIP3 H196116 3.867 0.221 13.011 -1.8761 0.1483 -0.3758 10337TIP3 H296117 3.936 0.114 12.929 0.6992 0.0549 1.8029 10338TIP3 OH296118 0.784 9.350 4.448 -0.3325 0.0282 -0.1146 10338TIP3 H196119 0.871 9.314 4.431 -0.4158 -0.6527 0.8475 10338TIP3 H296120 0.743 9.354 4.362 0.6680 0.4278 -0.5952 10339TIP3 OH296121 3.029 9.964 1.239 -0.3538 0.5192 -0.1065 10339TIP3 H196122 2.982 10.016 1.174 -0.2490 1.6379 0.6801 10339TIP3 H296123 3.116 9.951 1.203 -0.3678 0.9374 -0.2849 10340TIP3 OH296124 9.230 4.108 2.543 -0.0517 0.4672 0.4612 10340TIP3 H196125 9.164 4.170 2.573 0.3031 0.9539 0.2519 10340TIP3 H296126 9.302 4.163 2.511 -0.4378 -0.0008 -1.3363 10341TIP3 OH296127 3.277 6.482 10.919 -0.3014 0.1396 0.1903 10341TIP3 H196128 3.296 6.543 10.990 -1.8532 0.8944 0.0047 10341TIP3 H296129 3.266 6.538 10.842 0.3731 -0.5838 -0.4485 10342TIP3 OH296130 1.706 0.517 11.962 0.1058 0.0887 -0.0043 10342TIP3 H196131 1.695 0.505 12.057 1.7416 -0.1043 0.1886 10342TIP3 H296132 1.632 0.572 11.936 -1.2188 -1.1171 1.1014 10343TIP3 OH296133 6.880 5.546 4.361 0.4598 0.1301 -0.0681 10343TIP3 H196134 6.916 5.613 4.304 -1.8890 1.0831 -0.5379 10343TIP3 H296135 6.875 5.587 4.448 0.4427 0.0228 -0.0177 10344TIP3 OH296136 12.254 3.060 13.142 0.3395 -0.1826 -0.1619 10344TIP3 H196137 12.213 2.996 13.200 1.4097 -1.2587 -0.5467 10344TIP3 H296138 0.078 3.077 13.182 0.8474 -0.4899 -1.1027 10345TIP3 OH296139 5.795 11.973 3.461 -0.4821 0.3720 0.1052 10345TIP3 H196140 5.798 11.881 3.433 -1.7536 0.0325 0.9796 10345TIP3 H296141 5.823 11.971 3.552 -1.9541 0.6041 0.5913 10346TIP3 OH296142 1.601 8.060 0.453 -0.1420 -0.5672 0.1338 10346TIP3 H196143 1.627 8.047 0.544 0.6687 4.8134 1.0580 10346TIP3 H296144 1.539 8.133 0.456 1.2068 1.0171 -3.6109 10347TIP3 OH296145 1.955 0.073 2.648 0.2359 0.5150 0.5816 10347TIP3 H196146 2.009 0.012 2.597 1.5667 1.4884 0.7913 10347TIP3 H296147 1.902 0.016 2.704 0.7714 -0.4880 0.0984 10348TIP3 OH296148 10.685 0.748 1.446 -0.1469 0.3245 0.4113 10348TIP3 H196149 10.651 0.797 1.371 0.7950 0.6145 0.1641 10348TIP3 H296150 10.771 0.717 1.418 0.7414 1.4554 1.7698 10349TIP3 OH296151 4.743 2.812 0.346 0.6267 0.3416 1.1066 10349TIP3 H196152 4.672 2.875 0.339 0.2553 0.1543 2.7541 10349TIP3 H296153 4.817 2.862 0.381 1.1244 0.3991 -0.0009 10350TIP3 OH296154 10.098 6.676 2.208 0.0797 0.3359 0.2609 10350TIP3 H196155 10.179 6.648 2.166 -0.0483 1.2739 -0.6509 10350TIP3 H296156 10.029 6.628 2.163 0.0473 0.3446 0.3020 10351TIP3 OH296157 5.295 7.199 10.657 0.4450 0.8207 0.5578 10351TIP3 H196158 5.342 7.126 10.616 -0.6101 0.9319 -0.8975 10351TIP3 H296159 5.324 7.276 10.608 -0.8751 0.9484 -0.0537 10352TIP3 OH296160 0.329 8.265 9.966 -0.2938 -0.1317 0.0935 10352TIP3 H196161 0.406 8.249 10.019 -0.9803 -0.3939 1.0342 10352TIP3 H296162 0.291 8.178 9.953 0.0560 -0.1193 -1.1375 10353TIP3 OH296163 9.052 8.427 5.605 0.5398 -0.1692 -0.7940 10353TIP3 H196164 8.956 8.424 5.601 0.4206 -1.2332 1.1752 10353TIP3 H296165 9.074 8.520 5.600 -0.6699 0.1549 -0.4613 10354TIP3 OH296166 2.008 8.516 0.531 -0.4733 0.1658 0.6770 10354TIP3 H196167 1.997 8.608 0.555 -0.7597 -0.0115 1.2326 10354TIP3 H296168 2.068 8.518 0.456 -0.4661 0.8000 0.6933 10355TIP3 OH296169 9.066 11.870 10.100 0.4261 0.1693 -0.3520 10355TIP3 H196170 9.154 11.859 10.136 0.3597 -0.7571 -0.4507 10355TIP3 H296171 9.046 11.785 10.061 -0.6850 0.2388 0.0486 10356TIP3 OH296172 2.270 1.454 1.607 -0.3034 -0.7572 -0.0209 10356TIP3 H196173 2.255 1.533 1.555 1.8988 -1.0961 -1.2963 10356TIP3 H296174 2.357 1.466 1.644 -1.0315 -1.4340 2.0150 10357TIP3 OH296175 2.655 11.775 9.639 0.6316 -0.1866 -0.2442 10357TIP3 H196176 2.717 11.803 9.572 -0.5815 1.6743 -0.6537 10357TIP3 H296177 2.580 11.834 9.630 -0.5354 -1.3326 1.2785 10358TIP3 OH296178 2.557 11.460 13.565 -0.1468 0.1623 -0.6423 10358TIP3 H196179 2.567 11.509 13.647 1.9900 -1.1560 -0.0278 10358TIP3 H296180 2.522 11.524 13.503 0.7414 1.9493 0.6042 10359TIP3 OH296181 10.890 1.134 0.439 0.0137 -0.1970 0.3437 10359TIP3 H196182 10.867 1.191 0.512 -0.6400 -0.5878 0.4521 10359TIP3 H296183 10.966 1.084 0.470 0.4497 0.4406 0.3283 10360TIP3 OH296184 6.775 4.974 10.223 -0.0131 0.8269 -0.4176 10360TIP3 H196185 6.766 4.906 10.156 -2.2748 1.2447 -0.6260 10360TIP3 H296186 6.857 4.953 10.268 -0.7833 -2.2468 -0.2448 10361TIP3 OH296187 6.312 5.789 11.676 0.0543 -0.4694 -0.2287 10361TIP3 H196188 6.262 5.711 11.650 0.3183 -0.2425 -1.4858 10361TIP3 H296189 6.303 5.848 11.601 -0.7332 1.0217 0.9953 10362TIP3 OH296190 2.263 1.936 2.707 -0.3660 -0.2731 -0.1806 10362TIP3 H196191 2.301 1.996 2.643 1.0954 0.1817 1.0315 10362TIP3 H296192 2.176 1.970 2.724 0.2539 1.2382 0.1025 10363TIP3 OH296193 10.104 5.113 0.135 -0.3251 -0.0700 0.1057 10363TIP3 H196194 10.027 5.060 0.153 -0.3441 0.9214 3.8157 10363TIP3 H296195 10.153 5.113 0.218 2.2776 1.5263 -1.2935 10364TIP3 OH296196 0.929 0.628 13.867 -0.1118 0.7270 0.0158 10364TIP3 H196197 0.978 0.591 13.941 1.5410 -0.4308 -1.5856 10364TIP3 H296198 0.980 0.604 13.790 -2.1580 1.2753 -1.5893 10365TIP3 OH296199 8.381 4.765 0.886 -0.6481 -0.1600 0.0580 10365TIP3 H196200 8.410 4.762 0.795 -1.5088 -1.2803 -0.2080 10365TIP3 H296201 8.345 4.853 0.897 -1.1696 -0.2352 -0.9120 10366TIP3 OH296202 7.639 10.310 11.595 -0.2592 0.0636 -0.0214 10366TIP3 H196203 7.640 10.401 11.624 -0.5234 -0.2592 1.0162 10366TIP3 H296204 7.731 10.285 11.590 -0.1701 0.5128 -0.7311 10367TIP3 OH296205 1.910 2.734 13.609 -0.0692 0.0704 0.0678 10367TIP3 H196206 1.966 2.812 13.609 -1.3194 1.0327 1.4860 10367TIP3 H296207 1.951 2.675 13.672 -0.2169 0.4366 0.5092 10368TIP3 OH296208 5.010 10.914 4.719 -0.1578 -0.0153 -0.4573 10368TIP3 H196209 4.993 10.899 4.626 -0.9850 0.6005 -0.4249 10368TIP3 H296210 5.069 10.989 4.721 -0.4954 0.2549 -0.4835 10369TIP3 OH296211 3.177 11.948 9.966 0.7708 -0.4733 0.0244 10369TIP3 H196212 3.105 11.989 9.918 0.8651 1.1111 1.1513 10369TIP3 H296213 3.163 11.854 9.953 -2.0976 -0.2984 0.9972 10370TIP3 OH296214 2.457 6.927 10.985 -0.3962 -0.0877 -0.0734 10370TIP3 H196215 2.401 6.932 11.063 -0.2823 -1.1925 0.0868 10370TIP3 H296216 2.419 6.991 10.925 -0.8572 0.3378 0.6507 10371TIP3 OH296217 6.697 6.597 10.992 -0.2275 0.6859 0.2876 10371TIP3 H196218 6.708 6.561 11.080 -0.4471 -1.1993 -0.3964 10371TIP3 H296219 6.634 6.668 11.003 -1.2163 -0.3199 1.5070 10372TIP3 OH296220 6.856 7.399 13.951 0.2520 -0.2935 0.1108 10372TIP3 H196221 6.763 7.380 13.949 -0.0798 1.3023 -1.0802 10372TIP3 H296222 6.862 7.494 13.944 2.0264 -0.4991 -2.4217 10373TIP3 OH296223 7.910 2.506 12.239 0.1251 0.2316 0.2167 10373TIP3 H196224 7.939 2.423 12.278 -1.4198 -0.3789 0.1184 10373TIP3 H296225 7.961 2.573 12.284 -0.2218 -0.6089 1.9263 10374TIP3 OH296226 0.577 0.816 1.473 0.2787 0.3434 0.0179 10374TIP3 H196227 0.528 0.884 1.519 -1.8976 -1.0262 -0.1367 10374TIP3 H296228 0.668 0.830 1.499 -0.5501 1.0363 2.9629 10375TIP3 OH296229 6.388 2.452 3.477 0.3790 -0.3641 0.1778 10375TIP3 H196230 6.457 2.396 3.441 -0.8119 -0.3737 -2.2723 10375TIP3 H296231 6.325 2.391 3.515 0.0139 -0.6234 -0.7976 10376TIP3 OH296232 0.712 5.463 1.445 -0.4660 -0.0305 -0.2989 10376TIP3 H196233 0.683 5.482 1.534 2.7355 -0.0329 0.8620 10376TIP3 H296234 0.693 5.370 1.433 -1.2174 0.0427 0.2153 10377TIP3 OH296235 1.736 7.971 1.040 0.2340 -0.0578 -0.2640 10377TIP3 H196236 1.726 7.979 0.945 -1.0355 0.6016 -0.0902 10377TIP3 H296237 1.681 8.041 1.076 0.8783 -0.1515 0.9576 10378TIP3 OH296238 2.228 10.007 1.175 0.3430 -0.3580 -0.2864 10378TIP3 H196239 2.179 10.062 1.236 0.6145 -0.7641 0.3007 10378TIP3 H296240 2.224 10.055 1.092 -2.7682 -1.3069 -0.8277 10379TIP3 OH296241 0.499 7.311 4.688 -0.0852 -0.5444 0.5468 10379TIP3 H196242 0.529 7.373 4.754 -0.4351 -0.9317 1.0730 10379TIP3 H296243 0.511 7.225 4.729 2.3747 -1.0035 -0.9119 10380TIP3 OH296244 10.871 1.746 2.300 -0.2496 0.0790 -0.7832 10380TIP3 H196245 10.914 1.694 2.368 -1.3554 2.2006 1.7062 10380TIP3 H296246 10.807 1.685 2.261 0.3035 -1.1529 0.1556 10381TIP3 OH296247 6.898 9.665 11.995 0.2140 0.0850 -0.5822 10381TIP3 H196248 6.851 9.619 11.926 -0.0055 0.1229 -0.4597 10381TIP3 H296249 6.852 9.748 12.005 -2.1325 -1.3386 2.1234 10382TIP3 OH296250 2.069 10.494 9.813 -0.0276 -0.0613 -0.3534 10382TIP3 H196251 1.998 10.528 9.867 1.1433 1.9417 -0.0028 10382TIP3 H296252 2.034 10.494 9.724 -0.7645 0.0293 -0.0667 10383TIP3 OH296253 9.644 4.253 11.126 -0.0677 -0.7249 0.3854 10383TIP3 H196254 9.710 4.314 11.159 -0.6518 0.4632 -0.5797 10383TIP3 H296255 9.694 4.176 11.099 0.8727 -0.0324 0.0952 10384TIP3 OH296256 5.330 10.890 3.649 0.0856 -0.1432 0.4726 10384TIP3 H196257 5.389 10.849 3.585 -0.2835 0.2108 -0.1102 10384TIP3 H296258 5.333 10.833 3.725 0.7929 -0.3997 0.2620 10385TIP3 OH296259 9.793 2.118 0.501 -0.2182 0.0133 0.5164 10385TIP3 H196260 9.780 2.051 0.568 0.2643 -0.6470 -0.0314 10385TIP3 H296261 9.888 2.117 0.486 -0.4672 -0.8952 -1.2064 10386TIP3 OH296262 3.532 3.662 3.973 0.2590 -0.1052 -0.2656 10386TIP3 H196263 3.605 3.713 3.937 0.9371 -0.5443 0.4413 10386TIP3 H296264 3.492 3.620 3.896 1.5828 -0.9007 -0.5615 10387TIP3 OH296265 3.616 10.120 13.133 0.0762 -0.5228 0.5368 10387TIP3 H196266 3.632 10.178 13.208 0.0642 -0.7772 0.7396 10387TIP3 H296267 3.539 10.156 13.090 -1.1051 -1.4555 1.7613 10388TIP3 OH296268 2.909 2.115 11.371 -0.4912 0.1144 0.0224 10388TIP3 H196269 2.875 2.039 11.419 0.2274 -0.3128 -0.1433 10388TIP3 H296270 3.002 2.097 11.359 -0.8660 -0.4205 -2.7148 10389TIP3 OH296271 8.098 5.158 13.061 -0.4586 0.6333 0.2922 10389TIP3 H196272 8.155 5.119 13.128 -0.5357 -4.5738 -2.1811 10389TIP3 H296273 8.146 5.236 13.031 2.6223 -0.3834 2.0820 10390TIP3 OH296274 11.638 8.510 9.568 0.2804 -0.0347 -0.3362 10390TIP3 H196275 11.550 8.531 9.536 0.2722 2.0267 0.8641 10390TIP3 H296276 11.650 8.418 9.546 -2.1096 -0.3318 -0.6792 10391TIP3 OH296277 6.315 4.560 4.164 -0.1815 0.4509 0.2298 10391TIP3 H196278 6.224 4.538 4.183 -0.0953 0.4561 0.6668 10391TIP3 H296279 6.322 4.653 4.184 0.1534 0.2380 1.1245 10392TIP3 OH296280 0.379 9.930 2.088 -0.2600 0.0220 -0.1358 10392TIP3 H196281 0.405 10.013 2.047 1.9878 -1.6999 -2.5677 10392TIP3 H296282 0.322 9.889 2.023 0.5263 -1.2873 -0.0236 10393TIP3 OH296283 11.287 0.648 1.607 -0.3686 0.5047 0.0685 10393TIP3 H196284 11.265 0.629 1.516 0.8436 -0.1955 -0.1158 10393TIP3 H296285 11.358 0.712 1.601 -0.0791 0.2322 0.4918 10394TIP3 OH296286 9.863 1.932 3.717 0.1158 -0.0758 -0.9116 10394TIP3 H196287 9.949 1.932 3.674 -1.4511 0.0078 -4.4141 10394TIP3 H296288 9.837 2.024 3.718 -0.5051 -0.2380 -1.2795 10395TIP3 OH296289 10.885 1.674 13.660 0.1801 -0.0368 -0.3811 10395TIP3 H196290 10.945 1.732 13.707 0.7426 0.7430 -1.9747 10395TIP3 H296291 10.937 1.595 13.643 0.3055 0.0849 -0.5644 10396TIP3 OH296292 2.473 9.689 13.783 -0.3330 0.2155 0.2300 10396TIP3 H196293 2.391 9.725 13.750 -1.3916 -0.7729 1.6552 10396TIP3 H296294 2.540 9.753 13.758 -1.3803 0.6379 -1.7018 10397TIP3 OH296295 11.101 11.353 4.826 -0.3665 -0.4018 0.1218 10397TIP3 H196296 11.078 11.402 4.905 -2.8482 -0.4635 -0.4567 10397TIP3 H296297 11.089 11.262 4.850 0.1537 -0.4974 0.0274 10398TIP3 OH296298 6.043 4.671 11.127 -0.2914 -0.0588 -0.2307 10398TIP3 H196299 6.005 4.755 11.101 -1.5708 -0.8552 -1.0275 10398TIP3 H296300 5.981 4.606 11.096 1.6249 -1.4301 -1.3845 10399TIP3 OH296301 9.053 10.214 4.204 -1.0401 0.2581 -0.3145 10399TIP3 H196302 9.134 10.191 4.160 -1.1474 -1.1284 0.1831 10399TIP3 H296303 9.001 10.259 4.137 -1.2299 -1.8433 -1.6705 10400TIP3 OH296304 10.236 9.162 4.356 -0.4821 -0.0595 0.5034 10400TIP3 H196305 10.297 9.235 4.368 0.8486 -0.8424 -1.0177 10400TIP3 H296306 10.149 9.201 4.364 0.1749 1.8367 -0.9096 10401TIP3 OH296307 8.919 1.909 3.806 0.0304 -0.5505 -0.2862 10401TIP3 H196308 8.878 1.967 3.741 -2.3484 -2.3798 -0.5805 10401TIP3 H296309 8.889 1.942 3.890 1.4761 0.6083 -0.1782 10402TIP3 OH296310 3.918 8.866 3.324 -0.5195 0.4131 0.7231 10402TIP3 H196311 3.995 8.865 3.381 -0.4664 0.9428 0.6736 10402TIP3 H296312 3.904 8.959 3.305 0.0608 0.2084 -0.9145 10403TIP3 OH296313 8.685 3.088 1.950 0.0409 -0.4932 0.6005 10403TIP3 H196314 8.619 3.131 1.896 0.9975 -1.2964 -1.2779 10403TIP3 H296315 8.763 3.142 1.940 0.3077 -0.8078 0.9530 10404TIP3 OH296316 10.311 3.403 4.844 -0.0378 -0.2791 -0.2702 10404TIP3 H196317 10.301 3.468 4.913 1.0235 -0.6137 0.2063 10404TIP3 H296318 10.232 3.350 4.849 -0.4303 0.3209 0.0124 10405TIP3 OH296319 1.496 1.173 12.689 -0.5425 -0.2957 0.0669 10405TIP3 H196320 1.455 1.258 12.701 2.1348 1.1600 -0.1769 10405TIP3 H296321 1.430 1.120 12.645 -2.9882 0.9833 1.9954 10406TIP3 OH296322 10.688 1.693 11.616 -0.0584 0.0651 -0.3112 10406TIP3 H196323 10.753 1.746 11.569 -1.3410 0.6173 -1.5623 10406TIP3 H296324 10.739 1.625 11.659 1.4564 1.1551 -0.2865 10407TIP3 OH296325 5.147 10.082 9.494 -0.8104 0.1554 0.8107 10407TIP3 H196326 5.058 10.051 9.513 -0.7791 -0.3200 0.2395 10407TIP3 H296327 5.136 10.175 9.476 -1.0884 0.2461 1.4074 10408TIP3 OH296328 1.071 5.301 13.807 0.2829 -0.1170 0.0647 10408TIP3 H196329 1.023 5.241 13.749 0.6043 0.0579 -0.3869 10408TIP3 H296330 1.078 5.253 13.889 -0.5855 -0.1824 0.1096 10409TIP3 OH296331 4.512 6.411 10.432 -0.1811 -0.2233 0.5897 10409TIP3 H196332 4.468 6.493 10.411 0.2681 -0.2960 -0.7178 10409TIP3 H296333 4.479 6.387 10.519 0.7090 2.0503 1.6482 10410TIP3 OH296334 3.023 10.344 11.870 -0.2551 0.1031 0.0813 10410TIP3 H196335 2.984 10.425 11.838 -1.3204 0.4932 2.2397 10410TIP3 H296336 3.059 10.366 11.955 1.3930 -1.1981 -0.2282 10411TIP3 OH296337 0.565 9.507 3.119 0.7624 -0.3352 -0.1677 10411TIP3 H196338 0.549 9.498 3.025 -1.7177 2.3759 -0.1453 10411TIP3 H296339 0.580 9.601 3.131 0.2464 -0.5046 2.2428 10412TIP3 OH296340 9.589 0.502 2.278 0.1281 -0.6735 0.1296 10412TIP3 H196341 9.523 0.458 2.331 1.0184 1.0979 2.9445 10412TIP3 H296342 9.540 0.543 2.207 -2.2493 2.1501 3.1258 10413TIP3 OH296343 8.230 1.633 2.902 0.1826 -0.1451 -0.3321 10413TIP3 H196344 8.179 1.554 2.885 0.5397 -0.2954 -0.7273 10413TIP3 H296345 8.219 1.650 2.996 -0.7054 -0.0888 -0.4410 10414TIP3 OH296346 4.815 5.714 10.256 1.0666 0.0644 0.7920 10414TIP3 H196347 4.813 5.631 10.209 -1.7528 1.1352 -1.2276 10414TIP3 H296348 4.787 5.692 10.345 -0.7362 -1.0657 0.0045 10415TIP3 OH296349 6.930 5.389 9.583 0.6286 -0.0012 0.6207 10415TIP3 H196350 6.852 5.422 9.538 -0.2343 -2.2219 0.3511 10415TIP3 H296351 6.896 5.326 9.647 2.1726 -0.6649 0.8409 10416TIP3 OH296352 11.226 9.017 13.233 -0.2161 0.2861 -0.1042 10416TIP3 H196353 11.228 8.929 13.196 -0.6514 -0.1238 0.8242 10416TIP3 H296354 11.133 9.035 13.246 -0.2026 1.2709 -1.1614 10417TIP3 OH296355 3.828 1.560 10.515 -0.0429 0.4911 -0.0367 10417TIP3 H196356 3.805 1.614 10.439 0.3669 0.1878 -0.3818 10417TIP3 H296357 3.884 1.616 10.568 -0.0720 0.5979 -0.1177 10418TIP3 OH296358 8.931 3.855 4.929 0.6465 -0.2785 -0.0246 10418TIP3 H196359 8.844 3.856 4.969 1.0327 -0.6996 0.8431 10418TIP3 H296360 8.967 3.770 4.953 1.2640 -0.1438 -0.4674 10419TIP3 OH296361 7.342 2.523 13.300 -0.2839 0.7282 -0.0719 10419TIP3 H196362 7.248 2.523 13.318 -0.2836 -0.0944 -0.0018 10419TIP3 H296363 7.351 2.479 13.216 0.0374 0.8295 -0.0942 10420TIP3 OH296364 10.526 7.479 2.581 -0.1775 0.2430 -0.1560 10420TIP3 H196365 10.540 7.403 2.525 1.1200 0.9207 -0.8008 10420TIP3 H296366 10.539 7.446 2.670 1.4843 -0.0871 -0.4926 10421TIP3 OH296367 10.406 1.393 3.329 -0.4057 -0.3473 0.3696 10421TIP3 H196368 10.453 1.321 3.287 0.1223 -0.0885 0.5031 10421TIP3 H296369 10.375 1.357 3.412 0.9746 -0.0661 1.0293 10422TIP3 OH296370 4.635 3.716 4.023 -0.4272 0.2200 -0.0187 10422TIP3 H196371 4.624 3.623 4.043 -0.9700 -0.0041 -1.2502 10422TIP3 H296372 4.635 3.759 4.109 -1.9536 -0.7438 0.5192 10423TIP3 OH296373 10.074 10.652 12.087 -0.2079 -0.4666 -0.3967 10423TIP3 H196374 10.135 10.578 12.090 0.9397 0.4707 0.0152 10423TIP3 H296375 10.010 10.628 12.020 -0.0492 -1.9730 -0.0447 10424TIP3 OH296376 5.684 4.421 13.060 0.5116 0.0216 0.3735 10424TIP3 H196377 5.631 4.384 12.989 0.0502 0.8368 0.2771 10424TIP3 H296378 5.757 4.464 13.015 -0.0982 1.0478 0.3438 10425TIP3 OH296379 5.282 4.747 0.637 -0.5131 -0.1976 -0.3315 10425TIP3 H196380 5.343 4.773 0.568 1.2934 0.3855 1.3823 10425TIP3 H296381 5.288 4.652 0.641 -0.1215 -0.1829 -0.5441 10426TIP3 OH296382 4.477 3.418 2.864 -0.1959 0.0497 -0.6580 10426TIP3 H196383 4.472 3.398 2.957 0.6973 0.7763 -0.4354 10426TIP3 H296384 4.408 3.365 2.824 0.2339 -1.2249 0.2478 10427TIP3 OH296385 4.466 5.564 14.165 -0.7417 -0.4634 0.1753 10427TIP3 H196386 4.440 5.515 0.010 2.0147 -2.4859 -0.0371 10427TIP3 H296387 4.397 5.629 14.154 -2.0348 -1.0969 3.3745 10428TIP3 OH296388 12.033 1.837 1.945 -0.0688 0.5460 0.4350 10428TIP3 H196389 11.990 1.766 1.992 1.3658 -0.9818 -0.4439 10428TIP3 H296390 11.975 1.856 1.872 -0.7816 0.7556 1.0469 10429TIP3 OH296391 9.953 8.566 10.888 0.5142 0.7453 0.4039 10429TIP3 H196392 9.885 8.546 10.952 1.4492 0.9045 1.4820 10429TIP3 H296393 9.964 8.485 10.838 0.2647 0.3938 0.9161 10430TIP3 OH296394 10.568 6.758 14.175 -0.3796 -1.0895 0.3190 10430TIP3 H196395 10.550 6.688 0.005 -0.4919 -2.1523 -0.8540 10430TIP3 H296396 10.644 6.803 14.210 -0.3261 -1.7781 1.1180 10431TIP3 OH296397 1.576 0.343 10.631 -0.2587 0.8245 0.5959 10431TIP3 H196398 1.637 0.273 10.655 -0.2829 1.0763 1.4482 10431TIP3 H296399 1.496 0.298 10.606 1.1582 0.2504 -3.8436 10432TIP3 OH296400 8.952 4.587 0.647 0.3168 -0.3594 0.4399 10432TIP3 H196401 9.020 4.641 0.687 -0.8022 0.7638 0.9236 10432TIP3 H296402 8.882 4.585 0.713 -1.4273 1.2085 -1.2580 10433TIP3 OH296403 10.956 11.949 1.985 -0.6336 -0.2809 0.2601 10433TIP3 H196404 11.021 11.995 1.933 0.4097 -1.6715 0.2738 10433TIP3 H296405 10.890 11.920 1.922 -2.0104 2.2023 0.3911 10434TIP3 OH296406 8.341 2.535 13.415 0.2388 0.0193 -0.1976 10434TIP3 H196407 8.368 2.444 13.404 0.6665 -0.1165 1.6509 10434TIP3 H296408 8.249 2.536 13.387 0.2625 -0.9508 -0.3477 10435TIP3 OH296409 4.892 6.518 11.137 -0.3173 -0.4626 -0.1327 10435TIP3 H196410 4.870 6.425 11.145 0.4512 -0.5930 0.6229 10435TIP3 H296411 4.970 6.519 11.081 0.4659 -0.3993 0.9292 10436TIP3 OH296412 8.070 10.716 3.019 0.6303 -0.4251 0.3725 10436TIP3 H196413 8.134 10.647 3.002 2.8124 1.0542 1.8942 10436TIP3 H296414 8.113 10.796 2.989 -0.4258 0.6411 1.5772 10437TIP3 OH296415 1.145 1.232 9.918 0.1245 0.6611 0.2031 10437TIP3 H196416 1.114 1.238 10.009 -0.0897 2.7101 0.0524 10437TIP3 H296417 1.133 1.320 9.883 -0.7324 -0.3166 -2.1543 10438TIP3 OH296418 6.601 2.661 0.477 -0.4162 0.6824 -0.3795 10438TIP3 H196419 6.599 2.625 0.388 0.6972 0.2666 -0.2469 10438TIP3 H296420 6.570 2.751 0.466 -0.6100 0.5343 -1.1368 10439TIP3 OH296421 1.935 3.958 13.594 -0.2818 -0.1222 -0.0471 10439TIP3 H196422 1.900 3.906 13.667 -1.3796 1.4699 0.6232 10439TIP3 H296423 1.957 3.893 13.527 -3.3784 -1.3948 -0.0217 10440TIP3 OH296424 4.818 8.207 2.487 0.1790 0.0335 -0.1227 10440TIP3 H196425 4.779 8.294 2.497 2.0485 0.9921 -0.5900 10440TIP3 H296426 4.842 8.181 2.576 -1.4924 -0.6037 0.1809 10441TIP3 OH296427 10.715 0.850 12.532 0.5833 -0.7847 0.6489 10441TIP3 H196428 10.687 0.764 12.565 -2.7248 -0.5137 -0.9740 10441TIP3 H296429 10.759 0.831 12.449 0.6020 -0.9967 0.7087 10442TIP3 OH296430 1.220 9.670 12.273 -0.0946 -0.0871 0.0761 10442TIP3 H196431 1.208 9.688 12.179 0.6675 2.0951 0.3523 10442TIP3 H296432 1.314 9.657 12.283 -0.0507 0.6283 0.6748 10443TIP3 OH296433 6.966 9.515 2.685 -0.2093 0.5100 0.2739 10443TIP3 H196434 6.969 9.421 2.669 0.8780 0.1442 2.2385 10443TIP3 H296435 7.043 9.532 2.741 0.1569 2.7226 -0.7893 10444TIP3 OH296436 8.079 5.628 12.240 -0.2636 0.3407 -0.6220 10444TIP3 H196437 8.024 5.702 12.261 -0.1958 0.3805 -0.5860 10444TIP3 H296438 8.168 5.663 12.237 -0.2822 0.3597 -1.0730 10445TIP3 OH296439 7.220 4.558 1.745 0.5888 0.3183 -0.1190 10445TIP3 H196440 7.236 4.517 1.830 -0.8429 -1.2288 -0.5524 10445TIP3 H296441 7.234 4.651 1.761 2.2390 -0.1096 1.3259 10446TIP3 OH296442 4.985 12.028 11.185 -0.4721 0.1640 -0.3362 10446TIP3 H196443 4.982 12.084 11.107 0.0844 1.0811 0.2911 10446TIP3 H296444 4.917 11.963 11.170 -0.3035 0.2626 -1.6422 10447TIP3 OH296445 4.197 0.453 0.207 -0.4635 0.4137 0.3610 10447TIP3 H196446 4.240 0.521 0.259 1.9847 -0.6296 -0.1723 10447TIP3 H296447 4.224 0.371 0.247 -1.2728 -0.3187 -0.5497 10448TIP3 OH296448 5.218 10.573 10.982 -0.0801 0.7546 -0.2296 10448TIP3 H196449 5.146 10.511 10.993 2.6446 -2.3963 1.9091 10448TIP3 H296450 5.268 10.540 10.908 1.1700 0.6097 0.6414 10449TIP3 OH296451 0.366 7.502 13.502 -0.1362 0.0284 0.2497 10449TIP3 H196452 0.317 7.542 13.430 0.2910 1.3692 0.6676 10449TIP3 H296453 0.316 7.423 13.523 -1.3128 0.5846 -0.3033 10450TIP3 OH296454 6.172 7.511 12.460 -0.0587 -0.7214 -0.5365 10450TIP3 H196455 6.158 7.484 12.369 2.4817 0.1528 -1.2692 10450TIP3 H296456 6.142 7.602 12.463 -0.0029 -0.7038 -0.5280 10451TIP3 OH296457 8.396 8.193 9.778 -0.2672 0.4669 -0.3050 10451TIP3 H196458 8.351 8.146 9.848 1.1122 0.0705 0.3522 10451TIP3 H296459 8.419 8.125 9.714 0.6216 0.4318 0.0421 10452TIP3 OH296460 6.030 2.548 1.231 -0.1470 -0.4145 0.6065 10452TIP3 H196461 6.068 2.632 1.207 1.1130 -0.5700 1.8818 10452TIP3 H296462 5.942 2.549 1.195 0.7183 0.3891 -1.6190 10453TIP3 OH296463 9.624 8.196 0.454 -0.4690 0.6325 -0.3769 10453TIP3 H196464 9.604 8.118 0.505 -0.0980 0.4961 -0.4364 10453TIP3 H296465 9.676 8.251 0.513 0.0341 0.4360 -0.6289 10454TIP3 OH296466 1.977 3.295 2.562 -0.0621 -0.5112 0.1230 10454TIP3 H196467 2.064 3.259 2.544 -0.1771 -1.1216 0.7581 10454TIP3 H296468 1.916 3.230 2.526 -0.2618 -0.5451 0.5223 10455TIP3 OH296469 9.782 4.199 1.155 -0.2033 -0.1569 -0.7272 10455TIP3 H196470 9.857 4.148 1.125 0.7780 -1.0896 2.8768 10455TIP3 H296471 9.818 4.285 1.177 -0.3049 -0.4013 0.4161 10456TIP3 OH296472 6.918 11.971 13.319 0.9270 -0.2745 0.0048 10456TIP3 H196473 6.825 11.974 13.340 0.7064 -0.1550 -0.9444 10456TIP3 H296474 6.941 12.061 13.294 1.3935 -0.2169 0.6272 10457TIP3 OH296475 12.030 6.957 3.119 -0.0708 -0.1544 0.1745 10457TIP3 H196476 12.113 7.005 3.116 -0.7032 1.1172 1.5269 10457TIP3 H296477 11.994 6.966 3.030 1.6276 -1.5378 -0.7055 10458TIP3 OH296478 7.173 3.925 0.407 -0.0387 0.1356 -0.1864 10458TIP3 H196479 7.187 3.991 0.476 2.2769 -0.1462 -0.3254 10458TIP3 H296480 7.137 3.850 0.454 0.3313 0.3837 0.5165 10459TIP3 OH296481 7.126 0.485 13.174 -0.3333 0.5291 0.1957 10459TIP3 H196482 7.165 0.564 13.212 -0.7474 0.8629 -0.0564 10459TIP3 H296483 7.032 0.498 13.187 -0.4174 0.1956 -0.0884 10460TIP3 OH296484 7.283 1.875 0.909 -0.0413 -0.0813 0.1717 10460TIP3 H196485 7.291 1.918 0.824 1.6419 2.6992 1.5583 10460TIP3 H296486 7.213 1.812 0.898 -0.1386 0.4244 -3.1518 10461TIP3 OH296487 7.263 10.307 4.362 -0.1185 0.5261 -0.3950 10461TIP3 H196488 7.307 10.336 4.441 -1.6872 1.1422 0.3027 10461TIP3 H296489 7.215 10.384 4.330 -0.5705 -0.0529 -1.1895 10462TIP3 OH296490 10.965 9.826 9.749 -0.0246 -0.5103 0.0255 10462TIP3 H196491 10.917 9.748 9.722 0.7876 -1.4494 1.1676 10462TIP3 H296492 10.914 9.863 9.821 -0.2963 -0.1068 -0.3716 10463TIP3 OH296493 4.862 12.243 11.822 0.9392 0.6262 -0.3669 10463TIP3 H196494 4.797 12.178 11.848 1.2067 -0.1383 -1.5419 10463TIP3 H296495 4.816 0.065 11.826 0.4799 0.3360 0.7803 10464TIP3 OH296496 3.927 8.007 1.152 0.1982 -0.7330 -0.3408 10464TIP3 H196497 3.932 8.100 1.129 -0.9690 -0.4569 0.4033 10464TIP3 H296498 4.015 7.984 1.181 0.5823 0.0557 -0.8636 10465TIP3 OH296499 6.240 1.676 4.480 -0.5303 -0.8671 0.3595 10465TIP3 H196500 6.263 1.715 4.564 0.5061 -1.4453 0.3605 10465TIP3 H296501 6.149 1.702 4.465 -0.9173 -1.2373 1.9250 10466TIP3 OH296502 2.337 1.642 1.044 -0.0551 -0.1464 0.6903 10466TIP3 H196503 2.419 1.594 1.027 0.2766 0.8879 -0.8488 10466TIP3 H296504 2.348 1.676 1.132 1.1898 -0.0367 0.5177 10467TIP3 OH296505 5.254 4.073 10.586 0.2929 0.0864 -0.6930 10467TIP3 H196506 5.233 3.986 10.551 -1.3966 0.4888 -0.7552 10467TIP3 H296507 5.315 4.111 10.523 0.4804 -0.7609 -1.0366 10468TIP3 OH296508 2.332 6.491 11.118 0.4148 -0.1487 -0.2117 10468TIP3 H196509 2.264 6.557 11.103 -0.5378 -1.0473 0.0785 10468TIP3 H296510 2.287 6.418 11.160 2.0866 0.3715 2.7344 10469TIP3 OH296511 4.771 11.006 12.925 -0.1655 -0.3184 0.2456 10469TIP3 H196512 4.734 10.935 12.977 -0.7522 0.2159 0.5881 10469TIP3 H296513 4.735 10.993 12.837 0.1966 -0.7709 0.1596 10470TIP3 OH296514 4.270 4.552 13.077 -0.1214 0.4920 -0.1377 10470TIP3 H196515 4.197 4.610 13.059 -0.6374 -0.7165 -2.2780 10470TIP3 H296516 4.347 4.596 13.040 0.5325 2.1984 2.9184 10471TIP3 OH296517 10.129 10.938 12.494 -0.2440 0.1553 -0.0703 10471TIP3 H196518 10.035 10.954 12.495 -0.2919 -0.1115 0.3862 10471TIP3 H296519 10.159 10.971 12.410 -0.2494 3.0384 0.9448 10472TIP3 OH296520 4.678 6.226 3.118 0.6183 -0.1671 0.1439 10472TIP3 H196521 4.768 6.226 3.085 0.6509 1.9902 0.0875 10472TIP3 H296522 4.624 6.246 3.041 0.0013 -1.9490 0.0722 10473TIP3 OH296523 1.682 0.832 12.023 0.4224 -0.6557 0.3309 10473TIP3 H196524 1.646 0.789 12.100 -0.3431 -1.8969 -0.6630 10473TIP3 H296525 1.777 0.818 12.030 0.4914 0.3682 1.6672 10474TIP3 OH296526 3.605 9.210 10.737 -0.5416 0.0819 -0.3120 10474TIP3 H196527 3.638 9.121 10.740 0.7010 0.4910 -0.8677 10474TIP3 H296528 3.595 9.230 10.644 -2.3707 0.0086 -0.1776 10475TIP3 OH296529 6.928 12.147 0.713 0.1156 -0.2108 -0.3891 10475TIP3 H196530 6.999 12.123 0.773 -0.2376 -1.9089 -0.5964 10475TIP3 H296531 6.933 12.083 0.642 -2.0093 -0.8559 -0.0587 10476TIP3 OH296532 3.827 0.574 12.190 -0.5450 -0.5264 0.1611 10476TIP3 H196533 3.765 0.616 12.131 0.0293 -0.7283 -0.5888 10476TIP3 H296534 3.818 0.623 12.272 -0.3354 0.6614 -0.5027 10477TIP3 OH296535 5.808 9.634 3.446 -0.0570 0.1797 0.2321 10477TIP3 H196536 5.753 9.577 3.392 -0.4496 -1.5317 2.3034 10477TIP3 H296537 5.785 9.723 3.418 -0.1222 -0.6116 -2.4477 10478TIP3 OH296538 11.831 5.363 13.300 -0.8192 -0.1323 0.1341 10478TIP3 H196539 11.898 5.296 13.289 -0.3287 0.2758 0.5608 10478TIP3 H296540 11.748 5.316 13.294 -0.5176 -0.5296 -1.1678 10479TIP3 OH296541 0.140 10.055 4.020 0.0829 0.0644 -0.2439 10479TIP3 H196542 0.078 10.033 3.950 -0.2296 -1.6917 0.5106 10479TIP3 H296543 0.098 10.126 4.068 -0.6154 -0.0442 -0.6791 10480TIP3 OH296544 5.913 8.280 3.272 -0.3169 0.1888 0.2584 10480TIP3 H196545 5.903 8.301 3.365 1.6314 -0.1830 0.5872 10480TIP3 H296546 5.865 8.350 3.227 0.3072 1.4783 1.5120 10481TIP3 OH296547 8.191 7.693 2.973 0.1120 -0.1843 -0.2569 10481TIP3 H196548 8.229 7.689 2.885 0.1215 0.2802 -0.2786 10481TIP3 H296549 8.162 7.604 2.991 0.2999 -0.3268 -0.6478 10482TIP3 OH296550 10.472 6.494 1.202 0.2683 -0.3425 0.5823 10482TIP3 H196551 10.419 6.521 1.277 -2.2814 0.2073 -1.2798 10482TIP3 H296552 10.553 6.544 1.210 0.2865 -0.6542 3.1557 10483TIP3 OH296553 7.881 1.047 1.353 -0.3674 -0.2071 -0.1695 10483TIP3 H196554 7.840 1.010 1.431 0.7741 -0.3467 0.3765 10483TIP3 H296555 7.933 0.976 1.317 -1.1107 -0.2337 -1.2468 10484TIP3 OH296556 2.247 5.350 11.471 -0.0214 -0.1427 -0.3490 10484TIP3 H196557 2.294 5.388 11.397 1.4784 1.5413 1.3615 10484TIP3 H296558 2.258 5.413 11.542 -0.7552 -2.0241 1.5547 10485TIP3 OH296559 11.671 10.079 13.549 0.1061 0.1206 0.3431 10485TIP3 H196560 11.639 10.147 13.608 -0.4492 -0.6465 0.9528 10485TIP3 H296561 11.682 10.122 13.465 2.6793 1.7289 1.3732 10486TIP3 OH296562 4.980 7.285 12.289 0.0135 -0.1922 -0.4242 10486TIP3 H196563 5.008 7.375 12.275 -0.4400 0.0301 0.0514 10486TIP3 H296564 5.046 7.247 12.348 -0.4824 0.2264 0.4217 10487TIP3 OH296565 3.744 12.023 4.951 -0.1470 -0.5916 -0.5256 10487TIP3 H196566 3.725 11.930 4.937 0.5106 -0.6388 -1.1677 10487TIP3 H296567 3.662 12.067 4.928 -1.0865 -1.1190 1.5984 10488TIP3 OH296568 6.262 10.135 12.526 -0.0626 -0.1457 -0.0570 10488TIP3 H196569 6.342 10.179 12.498 0.3815 -0.2101 1.0474 10488TIP3 H296570 6.290 10.078 12.598 -1.1003 -0.1908 0.3295 10489TIP3 OH296571 7.455 7.853 14.191 -0.2475 -0.4427 0.0564 10489TIP3 H196572 7.479 7.794 0.029 -0.8338 -2.3638 -1.2627 10489TIP3 H296573 7.528 7.915 14.186 0.1530 -0.7293 1.8134 10490TIP3 OH296574 7.797 10.002 3.415 0.4050 -0.3446 0.3321 10490TIP3 H196575 7.833 9.975 3.330 2.6025 1.0327 0.7349 10490TIP3 H296576 7.716 10.048 3.393 2.4327 2.7486 -1.4550 10491TIP3 OH296577 12.194 8.029 9.475 0.0267 -0.0186 0.2188 10491TIP3 H196578 12.238 7.985 9.403 0.6145 0.0229 0.5447 10491TIP3 H296579 12.101 8.014 9.459 0.1851 -0.7330 -0.0845 10492TIP3 OH296580 2.931 7.416 12.665 -0.0738 -0.3702 -0.1331 10492TIP3 H196581 3.026 7.412 12.678 -0.1381 0.9440 0.9882 10492TIP3 H296582 2.910 7.336 12.617 1.3723 -1.5545 1.0954 10493TIP3 OH296583 1.377 5.341 1.470 0.5354 -0.1024 0.4033 10493TIP3 H196584 1.361 5.248 1.457 -0.3995 -0.0102 0.8351 10493TIP3 H296585 1.473 5.349 1.473 0.6301 -0.9780 -0.0711 10494TIP3 OH296586 1.798 11.298 10.747 -0.5551 0.4688 0.1737 10494TIP3 H196587 1.735 11.302 10.819 -0.7051 -0.3108 0.0937 10494TIP3 H296588 1.857 11.372 10.764 -0.8741 0.5919 0.8215 10495TIP3 OH296589 10.265 11.739 11.763 -0.3357 -0.3193 0.3412 10495TIP3 H196590 10.289 11.669 11.823 -0.3099 -0.5259 0.0954 10495TIP3 H296591 10.344 11.753 11.710 0.0160 0.6365 1.0928 10496TIP3 OH296592 2.260 7.393 0.022 -0.0133 0.2529 0.0765 10496TIP3 H196593 2.225 7.308 0.047 0.3251 0.2141 0.4361 10496TIP3 H296594 2.190 7.435 14.205 -0.3417 -0.0596 0.2724 10497TIP3 OH296595 4.457 10.635 13.917 0.1948 0.1937 0.6275 10497TIP3 H196596 4.480 10.551 13.958 0.4310 0.2953 0.7017 10497TIP3 H296597 4.538 10.686 13.918 0.7128 -0.4594 -1.6339 10498TIP3 OH296598 7.512 10.872 0.392 -0.0026 0.3368 0.6096 10498TIP3 H196599 7.601 10.838 0.378 -1.4520 -2.3675 -3.9842 10498TIP3 H296600 7.509 10.954 0.343 -0.6218 -0.8503 -1.4225 10499TIP3 OH296601 2.505 0.224 3.232 -0.8348 0.6076 -0.4601 10499TIP3 H196602 2.563 0.280 3.180 1.2529 -0.2075 0.8525 10499TIP3 H296603 2.447 0.285 3.277 0.2811 1.6222 -0.3432 10500TIP3 OH296604 12.149 4.827 13.367 0.3967 0.5282 0.2123 10500TIP3 H196605 12.061 4.837 13.331 0.7187 1.5016 -0.3379 10500TIP3 H296606 12.169 4.734 13.355 -0.2916 0.4368 -0.2838 10501TIP3 OH296607 7.834 11.328 9.030 -1.0752 -0.3124 0.6224 10501TIP3 H196608 7.855 11.416 8.998 0.4461 -0.6734 0.5331 10501TIP3 H296609 7.744 11.312 9.001 -0.9142 0.7131 -0.4978 10502TIP3 OH296610 2.109 1.110 13.803 0.1561 -0.4569 0.1531 10502TIP3 H196611 2.082 1.018 13.809 -1.9348 0.1495 0.8259 10502TIP3 H296612 2.122 1.137 13.894 -1.8180 0.5663 0.1962 10503TIP3 OH296613 12.035 7.644 1.617 -0.1900 0.1374 -0.2456 10503TIP3 H196614 12.088 7.723 1.607 -0.3676 0.3178 0.2016 10503TIP3 H296615 11.953 7.676 1.656 -0.2167 -0.2867 0.0422 10504TIP3 OH296616 5.679 9.964 0.462 0.7169 0.1154 0.3874 10504TIP3 H196617 5.691 9.963 0.557 0.2811 -2.5191 0.4910 10504TIP3 H296618 5.769 9.966 0.427 0.8899 0.6616 0.8512 10505TIP3 OH296619 6.589 3.770 13.362 0.2229 -0.6400 -0.2890 10505TIP3 H196620 6.663 3.810 13.317 0.3335 0.7973 1.0666 10505TIP3 H296621 6.526 3.841 13.372 0.2072 -0.8714 1.7587 10506TIP3 OH296622 9.420 10.674 2.354 -0.1703 0.2958 0.4145 10506TIP3 H196623 9.404 10.751 2.298 0.5322 -0.8148 -1.3974 10506TIP3 H296624 9.364 10.606 2.318 1.6130 -0.9623 -0.1196 10507TIP3 OH296625 0.043 11.938 2.194 -0.3604 -0.1502 -0.7548 10507TIP3 H196626 0.119 11.991 2.170 0.8262 -0.9613 0.9769 10507TIP3 H296627 0.064 11.850 2.161 0.4790 -0.8607 1.4539 10508TIP3 OH296628 7.017 2.400 13.806 0.1000 0.9092 -0.0490 10508TIP3 H196629 7.098 2.359 13.836 -0.7577 -1.4004 -0.6520 10508TIP3 H296630 6.987 2.452 13.880 0.7881 -0.3458 1.1513 10509TIP3 OH296631 8.665 9.116 4.112 -0.4820 -0.1427 0.0511 10509TIP3 H196632 8.640 9.165 4.190 0.7955 0.3033 0.2049 10509TIP3 H296633 8.704 9.181 4.054 1.8652 -1.0006 0.5385 10510TIP3 OH296634 9.134 6.314 13.333 -0.8442 0.0653 -0.6264 10510TIP3 H196635 9.176 6.232 13.309 0.3772 0.5410 -0.2207 10510TIP3 H296636 9.101 6.349 13.250 0.8648 0.3555 -1.2171 10511TIP3 OH296637 10.719 5.876 13.128 -0.9545 0.2552 0.3109 10511TIP3 H196638 10.758 5.860 13.214 0.3568 -0.9344 -0.4559 10511TIP3 H296639 10.687 5.790 13.100 -1.8505 0.7307 -0.1863 10512TIP3 OH296640 9.798 2.331 4.099 0.3130 -0.3164 -0.6759 10512TIP3 H196641 9.858 2.326 4.174 1.6561 -0.3209 -1.7036 10512TIP3 H296642 9.767 2.422 4.100 0.2561 -0.3395 -0.0618 10513TIP3 OH296643 11.050 2.770 1.421 0.1310 -1.0270 -0.4346 10513TIP3 H196644 10.975 2.740 1.473 0.1020 -3.3199 -1.6665 10513TIP3 H296645 11.060 2.862 1.444 -0.8134 -1.5453 2.4587 10514TIP3 OH296646 5.766 2.298 1.879 0.0511 -0.0854 -0.1050 10514TIP3 H196647 5.746 2.236 1.950 1.2070 -0.1090 0.2199 10514TIP3 H296648 5.860 2.311 1.885 0.3919 -0.9813 -2.3540 10515TIP3 OH296649 8.909 7.826 1.507 0.4690 0.1436 -0.1351 10515TIP3 H196650 8.814 7.833 1.523 0.0914 -0.5961 -1.9035 10515TIP3 H296651 8.918 7.829 1.412 2.4008 1.9030 0.0314 10516TIP3 OH296652 9.988 9.094 2.092 0.3854 -0.0715 -0.0378 10516TIP3 H196653 9.894 9.112 2.102 0.0304 -2.0738 0.6498 10516TIP3 H296654 9.994 9.047 2.008 1.0670 1.6621 -1.0119 10517TIP3 OH296655 11.029 6.869 0.217 -0.2661 0.0282 0.1535 10517TIP3 H196656 11.084 6.928 0.269 0.8168 -0.7453 -0.0746 10517TIP3 H296657 10.971 6.828 0.281 0.3032 -0.0943 0.5998 10518TIP3 OH296658 11.863 2.475 11.883 -0.2293 0.5055 0.3379 10518TIP3 H196659 11.894 2.397 11.929 1.0741 1.4819 1.1626 10518TIP3 H296660 11.917 2.479 11.804 0.2158 0.9846 0.6675 10519TIP3 OH296661 4.200 1.868 10.820 -0.4338 0.2313 -0.3086 10519TIP3 H196662 4.173 1.960 10.820 0.8311 0.6499 1.3717 10519TIP3 H296663 4.243 1.856 10.736 -0.0672 1.3681 -0.3025 10520TIP3 OH296664 5.049 9.203 0.684 -0.0027 0.1185 -0.0940 10520TIP3 H196665 5.028 9.125 0.735 -1.8234 -1.2317 -2.7122 10520TIP3 H296666 4.972 9.259 0.693 0.5859 0.8752 0.3690 10521TIP3 OH296667 3.822 9.519 0.528 -0.5095 -0.0754 0.0934 10521TIP3 H196668 3.814 9.568 0.446 -2.2585 -2.0357 -0.9821 10521TIP3 H296669 3.906 9.474 0.522 -0.2701 0.3994 -0.2231 10522TIP3 OH296670 4.849 10.278 1.452 0.1914 -0.0308 0.3189 10522TIP3 H196671 4.791 10.334 1.399 0.6490 0.7622 0.6481 10522TIP3 H296672 4.789 10.220 1.499 -0.3285 0.6239 0.4762 10523TIP3 OH296673 3.421 9.539 0.469 -0.1935 -0.2615 -0.1134 10523TIP3 H196674 3.424 9.503 0.381 -2.0562 -0.6055 -0.0772 10523TIP3 H296675 3.480 9.614 0.467 2.3217 -2.1424 -0.7088 10524TIP3 OH296676 4.095 3.635 10.480 -0.5744 0.4873 0.0179 10524TIP3 H196677 4.044 3.636 10.399 -0.7161 -1.1981 0.0543 10524TIP3 H296678 4.031 3.646 10.549 -1.1546 -2.5605 0.1273 10525TIP3 OH296679 9.365 4.562 8.964 -0.0804 -0.1670 -0.1797 10525TIP3 H196680 9.332 4.613 9.038 0.6246 -0.5252 0.3882 10525TIP3 H296681 9.378 4.474 8.998 0.7784 -0.2052 -0.5728 10526TIP3 OH296682 8.597 4.700 12.482 -0.4733 -0.2239 -0.6134 10526TIP3 H196683 8.588 4.743 12.397 0.2355 -1.3615 -1.2885 10526TIP3 H296684 8.673 4.643 12.472 -0.9635 -1.1013 0.4787 10527TIP3 OH296685 2.524 10.437 3.990 0.1868 -0.3345 0.3319 10527TIP3 H196686 2.608 10.465 4.026 0.3893 -3.3004 2.5544 10527TIP3 H296687 2.467 10.430 4.066 -0.7877 -2.4541 -0.5174 10528TIP3 OH296688 7.259 1.089 11.625 0.0964 -0.6740 -0.0654 10528TIP3 H196689 7.175 1.061 11.662 -0.0005 -0.9225 -0.4629 10528TIP3 H296690 7.309 1.008 11.615 -1.0938 -1.1375 -3.5312 10529TIP3 OH296691 8.997 7.392 13.687 -0.5114 0.2230 0.1092 10529TIP3 H196692 9.092 7.383 13.683 -0.2865 1.8064 0.9614 10529TIP3 H296693 8.975 7.379 13.779 -1.0257 0.5455 0.0354 10530TIP3 OH296694 11.955 3.524 11.274 0.1556 -0.2664 -0.0195 10530TIP3 H196695 11.861 3.537 11.272 0.3239 0.9733 -1.6800 10530TIP3 H296696 11.992 3.612 11.280 1.2256 -0.3904 -3.1721 10531TIP3 OH296697 9.023 3.674 13.564 -0.0486 0.0213 -0.3480 10531TIP3 H196698 9.044 3.581 13.553 -0.5048 0.1105 -2.2468 10531TIP3 H296699 8.948 3.675 13.622 0.4624 -0.7364 0.3453 10532TIP3 OH296700 0.347 2.991 6.147 -0.8950 -0.4726 -0.3291 10532TIP3 H196701 0.431 2.948 6.164 -0.9952 -1.3751 -1.9938 10532TIP3 H296702 0.291 2.965 6.221 -0.0241 -0.6484 0.2826 10533TIP3 OH296703 4.062 5.119 4.075 -0.0337 -0.0194 -0.1774 10533TIP3 H196704 4.015 5.144 4.155 0.6491 -1.3901 0.6937 10533TIP3 H296705 4.147 5.088 4.107 -0.8432 -3.6014 -1.0531 10534TIP3 OH296706 10.970 3.175 5.156 0.2716 -0.1346 -0.0549 10534TIP3 H196707 11.013 3.100 5.197 1.3884 0.6953 0.3430 10534TIP3 H296708 10.979 3.246 5.219 -2.5634 -0.1162 0.4931 10535TIP3 OH296709 2.483 2.298 12.297 -0.0314 -0.6189 0.2297 10535TIP3 H196710 2.461 2.387 12.321 0.1182 -0.1770 -1.1419 10535TIP3 H296711 2.399 2.252 12.293 -0.0982 -0.5663 1.0282 10536TIP3 OH296712 8.476 0.863 1.339 -0.2631 -0.1173 0.8353 10536TIP3 H196713 8.405 0.926 1.354 -0.0532 0.5705 -0.9171 10536TIP3 H296714 8.445 0.782 1.381 -2.2565 0.0612 -0.1696 10537TIP3 OH296715 8.311 4.419 11.896 0.5789 0.0181 0.1161 10537TIP3 H196716 8.353 4.503 11.910 -0.4586 0.4578 0.6701 10537TIP3 H296717 8.305 4.380 11.983 -1.5441 0.6559 0.3090 10538TIP3 OH296718 6.809 4.752 13.113 0.4293 0.2923 -0.2812 10538TIP3 H196719 6.717 4.760 13.086 0.4321 1.1037 -0.0473 10538TIP3 H296720 6.845 4.839 13.102 0.6368 0.4816 1.6083 10539TIP3 OH296721 1.449 2.019 11.520 -0.4332 0.2168 -0.4429 10539TIP3 H196722 1.506 2.078 11.569 -0.8562 0.1516 0.1366 10539TIP3 H296723 1.503 1.942 11.503 -0.9161 -0.6931 1.8223 10540TIP3 OH296724 4.987 11.758 9.475 -0.0371 0.3677 0.3543 10540TIP3 H196725 4.923 11.803 9.530 -1.2042 0.8188 -1.3009 10540TIP3 H296726 4.990 11.809 9.394 1.6237 -0.2738 -0.0384 10541TIP3 OH296727 11.989 5.513 10.426 -0.4656 -0.1537 0.0704 10541TIP3 H196728 11.967 5.449 10.358 -0.9237 -0.7582 0.7709 10541TIP3 H296729 12.021 5.590 10.378 0.2797 -0.9768 -0.7742 10542TIP3 OH296730 5.816 11.415 11.658 0.0125 -0.5631 -0.0822 10542TIP3 H196731 5.802 11.497 11.706 2.5496 -0.8020 1.2545 10542TIP3 H296732 5.902 11.385 11.687 -0.4240 -3.2360 -1.2569 10543TIP3 OH296733 10.486 10.963 9.882 -0.2656 0.0398 -0.1163 10543TIP3 H196734 10.550 10.962 9.953 0.1026 0.4709 -0.4407 10543TIP3 H296735 10.525 11.019 9.815 -1.3595 1.0698 0.0597 10544TIP3 OH296736 4.311 1.931 13.095 -0.7686 0.2869 0.2077 10544TIP3 H196737 4.248 1.914 13.165 1.2470 -1.7629 1.6690 10544TIP3 H296738 4.386 1.971 13.138 0.0136 0.2103 -1.0243 10545TIP3 OH296739 7.067 1.976 11.414 -0.5297 -0.3665 0.1121 10545TIP3 H196740 7.129 1.952 11.483 0.7975 -0.6267 -1.1245 10545TIP3 H296741 7.107 2.050 11.369 -1.0743 -0.5842 -0.7658 10546TIP3 OH296742 7.561 8.764 2.075 0.7825 0.2201 -0.0446 10546TIP3 H196743 7.478 8.811 2.074 0.3014 -0.5971 -1.3248 10546TIP3 H296744 7.571 8.730 1.986 1.7894 -0.9025 0.4620 10547TIP3 OH296745 7.261 11.604 13.285 0.5282 0.3886 -0.6676 10547TIP3 H196746 7.290 11.675 13.343 0.9247 -0.1413 -0.2090 10547TIP3 H296747 7.338 11.548 13.274 -0.1944 -0.8572 0.2898 10548TIP3 OH296748 1.001 11.693 9.515 0.3162 -0.1151 -0.1465 10548TIP3 H196749 0.941 11.634 9.561 -0.2903 -1.5097 -2.5394 10548TIP3 H296750 0.980 11.681 9.422 2.8741 0.9658 -0.9560 10549TIP3 OH296751 1.527 6.605 10.596 0.7299 -0.2681 -0.4729 10549TIP3 H196752 1.593 6.554 10.551 0.8682 0.3794 -1.0177 10549TIP3 H296753 1.530 6.575 10.687 0.5642 -1.4607 -0.8510 10550TIP3 OH296754 9.382 4.143 4.014 -0.2614 -0.2828 -0.4464 10550TIP3 H196755 9.337 4.221 3.981 -1.2127 0.5419 2.4979 10550TIP3 H296756 9.325 4.070 3.990 -0.0309 0.0268 -2.0678 10551TIP3 OH296757 5.808 1.318 8.714 -0.2016 0.3991 -0.5411 10551TIP3 H196758 5.798 1.312 8.619 -0.5102 2.7012 -0.7255 10551TIP3 H296759 5.729 1.364 8.742 0.2845 0.4803 0.7224 10552TIP3 OH296760 1.145 6.188 9.470 -0.4987 0.2347 0.4081 10552TIP3 H196761 1.140 6.093 9.454 -0.7354 0.1614 0.9160 10552TIP3 H296762 1.109 6.226 9.390 -0.0143 -0.0899 0.0225 10553TIP3 OH296763 4.374 10.453 13.483 -0.4737 -0.5901 0.0870 10553TIP3 H196764 4.466 10.447 13.509 -0.7236 -2.3978 0.7181 10553TIP3 H296765 4.364 10.386 13.414 -1.2629 -0.2844 -0.1119 10554TIP3 OH296766 4.920 0.169 2.814 -0.6190 -1.1258 -0.0957 10554TIP3 H196767 4.934 0.209 2.728 -2.3233 -2.2376 -0.9531 10554TIP3 H296768 4.934 0.240 2.876 -1.5516 0.2941 -1.4367 10555TIP3 OH296769 0.719 7.202 9.290 0.0174 0.0149 -0.0755 10555TIP3 H196770 0.695 7.253 9.212 0.2043 0.1738 -0.0304 10555TIP3 H296771 0.806 7.169 9.270 0.6911 1.2702 0.6606 10556TIP3 OH296772 2.935 3.834 11.584 -0.3929 -0.1149 -0.2689 10556TIP3 H196773 3.002 3.892 11.619 1.7670 -2.5353 -0.0880 10556TIP3 H296774 2.983 3.768 11.534 -2.7942 -1.1098 -1.4609 10557TIP3 OH296775 9.095 1.494 0.281 -0.2393 -0.0640 0.6599 10557TIP3 H196776 9.094 1.421 0.343 1.7089 1.0281 2.0843 10557TIP3 H296777 9.109 1.572 0.335 1.5057 0.9570 -1.1111 10558TIP3 OH296778 4.706 8.909 10.619 -0.2824 0.0449 0.0817 10558TIP3 H196779 4.629 8.963 10.631 -0.4416 -0.0336 -0.5839 10558TIP3 H296780 4.745 8.903 10.707 -2.3310 -1.8916 0.9354 10559TIP3 OH296781 2.606 5.620 1.404 -0.1470 -0.2186 0.1014 10559TIP3 H196782 2.610 5.659 1.492 -0.0218 -2.9238 1.3886 10559TIP3 H296783 2.618 5.694 1.345 0.7143 1.5856 2.3719 10560TIP3 OH296784 7.465 1.390 5.141 0.1648 0.2657 0.4291 10560TIP3 H196785 7.484 1.335 5.218 -0.7581 0.2112 0.6254 10560TIP3 H296786 7.483 1.479 5.170 -1.0806 0.3455 1.0292 10561TIP3 OH296787 1.572 1.339 10.516 -0.0734 -0.2678 -0.3385 10561TIP3 H196788 1.635 1.378 10.577 1.1933 -2.3733 -0.2195 10561TIP3 H296789 1.537 1.414 10.468 -0.4673 1.3869 2.3020 10562TIP3 OH296790 11.225 7.004 11.380 -1.3150 0.0461 0.1105 10562TIP3 H196791 11.301 6.961 11.341 0.1955 1.8836 0.8646 10562TIP3 H296792 11.152 6.979 11.324 0.1186 -0.4505 -1.6429 10563TIP3 OH296793 5.015 11.627 13.488 -0.0869 0.1709 -0.6222 10563TIP3 H196794 5.040 11.719 13.487 0.8507 -0.0690 0.3711 10563TIP3 H296795 5.090 11.581 13.451 -1.0963 -0.1066 -2.4898 10564TIP3 OH296796 0.478 1.351 11.359 -0.1265 0.4709 0.5281 10564TIP3 H196797 0.567 1.385 11.363 0.3795 -0.6427 -0.5035 10564TIP3 H296798 0.425 1.423 11.326 0.5398 0.8928 0.3813 10565TIP3 OH296799 0.191 5.679 1.104 -0.1837 -0.4738 -0.2210 10565TIP3 H196800 0.278 5.641 1.111 -1.5001 -3.7092 0.6191 10565TIP3 H296801 0.170 5.677 1.011 0.3917 -0.1800 -0.3621 10566TIP3 OH296802 11.271 5.738 10.624 0.0971 0.0325 -0.4500 10566TIP3 H196803 11.188 5.691 10.632 -0.2229 0.8778 1.7458 10566TIP3 H296804 11.299 5.720 10.534 -1.0583 -2.5494 -0.3855 10567TIP3 OH296805 1.128 5.883 11.829 0.3541 0.2402 0.0076 10567TIP3 H196806 1.094 5.847 11.747 1.7912 -1.6595 0.1932 10567TIP3 H296807 1.200 5.940 11.802 0.7880 -0.3373 -0.0725 10568TIP3 OH296808 3.483 2.744 1.191 -0.0555 -0.0677 0.2145 10568TIP3 H196809 3.543 2.740 1.265 1.2515 -1.4478 -0.8476 10568TIP3 H296810 3.535 2.783 1.121 -0.2776 -1.5294 -0.8088 10569TIP3 OH296811 3.132 11.231 3.915 0.1993 0.3858 0.4003 10569TIP3 H196812 3.213 11.232 3.864 -0.5671 -0.8866 -0.9196 10569TIP3 H296813 3.148 11.165 3.983 0.5356 0.6806 0.6088 10570TIP3 OH296814 3.077 0.287 13.985 0.2668 -0.0226 0.3794 10570TIP3 H196815 3.169 0.264 13.986 0.8606 1.9493 -1.5032 10570TIP3 H296816 3.072 0.368 14.037 -0.7310 -0.9662 1.8480 10571TIP3 OH296817 5.829 5.944 1.022 0.6054 -0.1707 0.4653 10571TIP3 H196818 5.880 6.003 0.966 -0.5798 0.7291 0.3098 10571TIP3 H296819 5.751 5.923 0.971 0.2263 -0.5541 1.1816 10572TIP3 OH296820 9.735 2.645 0.545 0.5118 0.1886 0.1996 10572TIP3 H196821 9.765 2.559 0.575 1.6587 0.3085 -0.5127 10572TIP3 H296822 9.647 2.629 0.511 1.4358 -1.1572 -1.7607 10573TIP3 OH296823 1.976 0.106 5.595 -0.4273 0.2252 0.4564 10573TIP3 H196824 2.065 0.075 5.579 -0.5633 0.4332 -0.8224 10573TIP3 H296825 1.921 0.029 5.586 -0.5472 0.4180 -0.5760 10574TIP3 OH296826 6.376 2.932 11.832 -0.0131 0.2769 0.4707 10574TIP3 H196827 6.351 2.981 11.753 1.1036 -1.6099 -1.1508 10574TIP3 H296828 6.443 2.871 11.802 -1.0633 -2.0034 2.4437 10575TIP3 OH296829 2.871 8.712 12.155 -0.4041 0.7670 0.0172 10575TIP3 H196830 2.851 8.702 12.248 -1.3040 3.0861 0.1402 10575TIP3 H296831 2.959 8.751 12.153 -1.1725 2.6128 0.0428 10576TIP3 OH296832 11.706 7.721 1.073 0.1017 -0.0066 0.1401 10576TIP3 H196833 11.762 7.798 1.083 -0.6933 0.3986 1.9588 10576TIP3 H296834 11.764 7.647 1.093 0.8725 0.0673 -1.6421 10577TIP3 OH296835 3.274 5.699 1.012 0.1615 -0.2934 0.0923 10577TIP3 H196836 3.352 5.670 1.058 0.5068 -1.2136 -1.0288 10577TIP3 H296837 3.201 5.664 1.064 0.3967 1.9931 2.0759 10578TIP3 OH296838 10.765 7.522 0.263 -0.1488 0.0967 0.4603 10578TIP3 H196839 10.700 7.591 0.275 0.8078 0.8650 1.4663 10578TIP3 H296840 10.728 7.465 0.196 -1.7769 0.5916 0.8943 10579TIP3 OH296841 9.349 9.100 4.069 0.6042 -0.3757 0.3325 10579TIP3 H196842 9.371 9.170 4.008 -1.3494 0.6803 0.7412 10579TIP3 H296843 9.390 9.126 4.151 2.3509 -1.2610 -0.2265 10580TIP3 OH296844 3.674 5.288 11.497 -0.1988 0.5325 0.6828 10580TIP3 H196845 3.681 5.382 11.516 2.4038 0.1569 2.0298 10580TIP3 H296846 3.602 5.258 11.552 -0.0714 1.4870 1.3984 10581TIP3 OH296847 0.522 6.706 12.673 0.1559 0.7264 0.3199 10581TIP3 H196848 0.615 6.727 12.660 -0.2329 2.2058 -0.3381 10581TIP3 H296849 0.506 6.722 12.766 0.5672 0.4265 0.4432 10582TIP3 OH296850 2.021 2.405 1.758 -0.6179 0.1788 0.1328 10582TIP3 H196851 2.097 2.386 1.704 -1.2708 0.2991 -0.8619 10582TIP3 H296852 2.056 2.422 1.845 0.2579 -2.6163 0.4160 10583TIP3 OH296853 1.096 4.541 12.188 -0.8121 0.3672 0.4471 10583TIP3 H196854 1.102 4.452 12.155 0.2770 0.6976 -0.3148 10583TIP3 H296855 1.159 4.591 12.135 -0.8531 1.4320 1.3523 10584TIP3 OH296856 10.202 2.578 11.343 -0.1672 0.2469 -0.2078 10584TIP3 H196857 10.235 2.534 11.421 -0.3217 0.4663 -0.0177 10584TIP3 H296858 10.194 2.508 11.278 -0.6999 -0.0671 0.1849 10585TIP3 OH296859 6.589 7.740 3.327 0.0779 -0.2506 0.2545 10585TIP3 H196860 6.515 7.692 3.290 0.0658 -1.8316 2.2099 10585TIP3 H296861 6.657 7.732 3.260 -0.8085 -0.5958 -0.6480 10586TIP3 OH296862 11.470 5.825 3.731 -0.2946 -0.3772 -0.0929 10586TIP3 H196863 11.506 5.881 3.662 -1.1817 -0.5047 -0.6839 10586TIP3 H296864 11.496 5.868 3.813 -0.9851 0.9334 -0.5301 10587TIP3 OH296865 5.179 5.215 3.080 0.0311 0.1403 0.0601 10587TIP3 H196866 5.166 5.296 3.129 -1.3218 -0.1636 0.2379 10587TIP3 H296867 5.223 5.242 3.000 -0.8713 1.1420 -0.1156 10588TIP3 OH296868 11.882 2.139 4.331 -0.0931 -0.2925 -0.6201 10588TIP3 H196869 11.863 2.179 4.416 -0.4312 -0.7218 -0.4923 10588TIP3 H296870 11.949 2.074 4.349 0.2465 0.0080 -0.7821 10589TIP3 OH296871 2.058 10.307 11.174 -0.4857 0.4351 0.0465 10589TIP3 H196872 2.120 10.371 11.139 -0.5330 1.3221 1.5009 10589TIP3 H296873 2.057 10.237 11.109 2.3509 0.1773 0.1192 10590TIP3 OH296874 2.729 0.118 0.860 -0.0544 0.1737 -0.0289 10590TIP3 H196875 2.782 0.041 0.841 -0.7811 0.1753 -2.3090 10590TIP3 H296876 2.790 0.181 0.897 0.8680 -0.9148 0.3580 10591TIP3 OH296877 1.588 2.134 4.327 -0.3640 -0.4314 0.5465 10591TIP3 H196878 1.662 2.075 4.309 0.2684 0.4076 0.3235 10591TIP3 H296879 1.630 2.219 4.345 -1.2495 -0.0815 1.0025 10592TIP3 OH296880 9.960 0.795 11.519 -0.2173 0.4680 -0.1013 10592TIP3 H196881 9.924 0.740 11.449 -0.5075 0.8026 -0.2226 10592TIP3 H296882 9.946 0.885 11.488 2.5720 0.6484 -1.1168 10593TIP3 OH296883 4.050 1.777 3.251 -0.1357 -0.1878 -0.0814 10593TIP3 H196884 4.010 1.795 3.336 -0.0905 -1.5096 0.2404 10593TIP3 H296885 4.130 1.729 3.273 1.3245 1.8140 -0.7449 10594TIP3 OH296886 6.917 5.594 0.833 -0.1400 -0.0957 -0.1047 10594TIP3 H196887 6.951 5.657 0.898 -0.0189 -0.0483 -0.2141 10594TIP3 H296888 6.901 5.647 0.755 0.3111 -0.2681 -0.3150 10595TIP3 OH296889 9.661 0.515 1.527 -0.5599 -0.0717 -0.2477 10595TIP3 H196890 9.578 0.469 1.536 -1.4596 1.4259 -0.5233 10595TIP3 H296891 9.638 0.608 1.530 0.9836 0.3915 -1.3015 10596TIP3 OH296892 3.526 2.581 13.987 0.0610 0.0869 -0.3587 10596TIP3 H196893 3.616 2.574 14.020 0.6347 0.6401 -1.7540 10596TIP3 H296894 3.534 2.568 13.893 -1.0723 2.0643 -0.7650 10597TIP3 OH296895 5.610 7.255 11.445 0.4133 0.1391 -0.4356 10597TIP3 H196896 5.678 7.211 11.395 -0.5546 -1.7269 -0.2252 10597TIP3 H296897 5.650 7.273 11.530 0.1458 -2.7363 0.3917 10598TIP3 OH296898 5.898 1.022 12.003 -0.3381 -0.0985 -0.4945 10598TIP3 H196899 5.908 1.004 11.910 -0.1376 -1.5486 -0.2049 10598TIP3 H296900 5.821 0.972 12.030 1.1226 -1.8262 0.6499 10599TIP3 OH296901 1.784 0.644 1.998 0.0189 0.4734 -0.2095 10599TIP3 H196902 1.870 0.680 1.977 -0.9163 2.0315 -1.5942 10599TIP3 H296903 1.747 0.705 2.062 -0.7410 0.7964 -0.9441 10600TIP3 OH296904 8.381 11.457 5.341 0.1470 -0.1860 0.3075 10600TIP3 H196905 8.361 11.365 5.358 1.1583 -0.3412 0.7525 10600TIP3 H296906 8.378 11.498 5.428 -0.9515 0.3476 0.0333 10601TIP3 OH296907 0.140 3.464 12.636 0.1300 -0.3272 -0.1510 10601TIP3 H196908 0.191 3.460 12.717 1.0707 -1.9927 -0.7593 10601TIP3 H296909 0.159 3.381 12.592 -1.8755 -0.3092 -1.1837 10602TIP3 OH296910 11.051 6.601 10.462 -0.2704 -0.3034 0.5466 10602TIP3 H196911 10.995 6.525 10.450 0.0572 -0.4305 -0.2459 10602TIP3 H296912 11.015 6.667 10.403 0.7110 -0.5627 -0.3798 10603TIP3 OH296913 10.185 8.920 12.871 -0.3836 0.2006 -0.3010 10603TIP3 H196914 10.181 8.954 12.961 -2.3518 -1.1272 0.1775 10603TIP3 H296915 10.278 8.905 12.855 0.2662 2.8780 0.5393 10604TIP3 OH296916 11.654 1.405 2.133 -0.2714 0.5782 0.3521 10604TIP3 H196917 11.693 1.353 2.203 1.4136 -2.5475 -2.6179 10604TIP3 H296918 11.564 1.373 2.127 -0.3673 0.7222 0.9244 10605TIP3 OH296919 6.932 2.864 10.576 0.1033 0.3454 -0.0756 10605TIP3 H196920 6.892 2.887 10.492 -0.1069 0.5724 0.0871 10605TIP3 H296921 7.023 2.893 10.567 -0.6792 3.5050 0.9881 10606TIP3 OH296922 0.526 1.421 0.093 -0.4174 0.2566 -0.2177 10606TIP3 H196923 0.477 1.374 0.161 0.5231 0.6543 0.7527 10606TIP3 H296924 0.618 1.406 0.115 -0.0878 -0.1109 -1.7608 10607TIP3 OH296925 1.950 12.106 12.629 -0.0208 0.1399 -0.2650 10607TIP3 H196926 1.888 12.035 12.646 -2.4164 1.8074 -1.4826 10607TIP3 H296927 1.986 12.128 12.715 0.0732 -1.8788 0.2633 10608TIP3 OH296928 2.527 1.040 9.972 0.4193 -0.2230 -0.1781 10608TIP3 H196929 2.449 1.023 10.026 -0.6029 0.0866 -1.5023 10608TIP3 H296930 2.552 1.129 9.994 1.2461 -0.7759 1.2454 10609TIP3 OH296931 7.067 9.588 12.340 0.3182 -0.7236 -0.6415 10609TIP3 H196932 6.991 9.635 12.307 0.2399 -0.8472 -0.6389 10609TIP3 H296933 7.031 9.528 12.405 0.5866 0.2789 0.4816 10610TIP3 OH296934 11.536 2.219 13.976 0.1610 0.4063 0.4150 10610TIP3 H196935 11.617 2.172 13.996 -1.3139 -1.8647 1.4689 10610TIP3 H296936 11.544 2.303 14.021 1.2051 -0.4975 1.9827 10611TIP3 OH296937 3.507 11.104 4.820 0.1401 0.0842 -0.5319 10611TIP3 H196938 3.449 11.083 4.893 -0.0939 -0.8689 -0.9789 10611TIP3 H296939 3.526 11.197 4.831 -0.1028 0.0187 0.5859 10612TIP3 OH296940 2.881 6.671 0.196 -0.1273 0.0390 0.3744 10612TIP3 H196941 2.877 6.766 0.183 -4.7523 0.1391 0.7287 10612TIP3 H296942 2.871 6.660 0.291 0.8049 -0.8226 0.3797 10613TIP3 OH296943 1.233 0.335 0.727 -0.5171 0.3283 -0.7759 10613TIP3 H196944 1.307 0.375 0.682 1.1042 -1.1187 0.4541 10613TIP3 H296945 1.227 0.247 0.689 -0.4113 -0.1946 0.3594 10614TIP3 OH296946 3.433 3.735 3.105 -0.0634 0.0297 -0.0475 10614TIP3 H196947 3.428 3.643 3.079 0.4735 -1.2695 3.7062 10614TIP3 H296948 3.342 3.765 3.105 -0.4374 -1.0572 0.2680 10615TIP3 OH296949 2.961 6.681 11.996 0.2185 0.3295 0.3238 10615TIP3 H196950 2.908 6.628 12.056 0.0684 1.1243 0.9009 10615TIP3 H296951 2.947 6.640 11.911 -1.2455 0.4435 0.4737 10616TIP3 OH296952 9.903 2.885 9.027 0.0383 -0.1490 -0.3014 10616TIP3 H196953 9.845 2.810 9.041 0.4332 -0.1502 1.5410 10616TIP3 H296954 9.861 2.957 9.074 0.8460 0.1935 -0.0903 10617TIP3 OH296955 11.843 10.304 2.242 0.4179 -0.0690 -0.5706 10617TIP3 H196956 11.763 10.330 2.196 0.9517 0.4182 -1.2609 10617TIP3 H296957 11.850 10.366 2.315 1.7925 1.9843 -2.3299 10618TIP3 OH296958 9.989 8.438 3.788 0.3401 0.0112 -0.0665 10618TIP3 H196959 10.047 8.462 3.716 0.8143 0.2943 0.4023 10618TIP3 H296960 9.995 8.343 3.794 -1.3582 -0.2720 -1.7797 10619TIP3 OH296961 5.423 3.964 3.535 -0.1347 0.3319 0.1468 10619TIP3 H196962 5.460 3.898 3.593 2.6617 1.5064 -0.1035 10619TIP3 H296963 5.486 3.971 3.463 -0.1574 3.3471 0.2792 10620TIP3 OH296964 10.996 7.335 10.556 -0.5217 -0.0536 0.2756 10620TIP3 H196965 10.949 7.359 10.477 0.4925 -1.5946 -0.8570 10620TIP3 H296966 11.089 7.342 10.532 -0.1452 1.0403 1.8504 10621TIP3 OH296967 12.177 11.738 5.290 0.1165 -0.2908 0.0957 10621TIP3 H196968 12.247 11.800 5.310 -0.2206 -0.5342 2.2810 10621TIP3 H296969 12.196 11.662 5.345 -1.7271 -0.4341 0.6081 10622TIP3 OH296970 1.212 10.510 2.231 0.0990 0.0165 -0.4669 10622TIP3 H196971 1.216 10.606 2.223 1.1642 0.0078 -0.2407 10622TIP3 H296972 1.237 10.492 2.321 1.6934 -0.5362 -0.9741 10623TIP3 OH296973 10.053 10.346 0.907 0.2731 0.5619 0.0868 10623TIP3 H196974 10.103 10.287 0.850 0.8264 0.8363 0.2760 10623TIP3 H296975 10.062 10.308 0.995 -3.9566 -2.2351 -0.3817 10624TIP3 OH296976 6.234 8.362 3.325 0.8738 0.2713 0.1677 10624TIP3 H196977 6.195 8.444 3.355 1.2388 -0.0129 1.4774 10624TIP3 H296978 6.231 8.304 3.402 -2.1440 -2.0428 -1.4409 10625TIP3 OH296979 10.113 6.842 8.999 0.0186 0.1491 0.2372 10625TIP3 H196980 10.103 6.822 8.906 0.4154 -0.6901 0.3606 10625TIP3 H296981 10.167 6.770 9.033 -1.4758 -0.4474 1.4466 10626TIP3 OH296982 10.899 10.187 13.432 0.3256 0.4245 0.4895 10626TIP3 H196983 10.962 10.118 13.449 0.7829 1.5786 4.4654 10626TIP3 H296984 10.835 10.180 13.503 -0.7652 2.8363 -0.1307 10627TIP3 OH296985 11.378 0.099 0.568 -0.3458 0.3929 0.0046 10627TIP3 H196986 11.282 0.103 0.569 -0.3150 2.9978 0.3981 10627TIP3 H296987 11.401 0.102 0.475 -0.6509 0.2849 -0.0746 10628TIP3 OH296988 6.333 4.987 10.889 0.0537 0.2616 0.6336 10628TIP3 H196989 6.380 5.067 10.864 1.9854 -1.0888 -0.2019 10628TIP3 H296990 6.313 4.943 10.807 1.7412 -1.6081 1.1712 10629TIP3 OH296991 2.742 0.934 0.929 0.4664 -0.2643 0.1346 10629TIP3 H196992 2.796 1.010 0.954 0.3152 -0.6143 1.6025 10629TIP3 H296993 2.738 0.939 0.834 0.9221 1.2624 0.1560 10630TIP3 OH296994 11.905 9.756 4.042 0.0554 0.2670 -0.0460 10630TIP3 H196995 11.879 9.700 4.115 2.1832 0.9675 1.3231 10630TIP3 H296996 11.865 9.841 4.062 0.7230 0.4860 0.3662 10631TIP3 OH296997 4.984 0.422 3.971 0.1027 0.1343 0.0395 10631TIP3 H196998 4.889 0.412 3.969 0.0479 0.5323 -2.4285 10631TIP3 H296999 5.015 0.347 4.022 -1.4652 -0.6573 -0.1159 10632TIP3 OH297000 3.421 0.226 1.941 -0.1435 0.2021 -0.2040 10632TIP3 H197001 3.510 0.198 1.919 0.8465 2.8069 0.0412 10632TIP3 H297002 3.393 0.168 2.011 0.3165 -2.2901 -1.9627 10633TIP3 OH297003 4.279 3.977 14.106 -0.4183 0.0515 0.4010 10633TIP3 H197004 4.212 3.965 14.174 0.0204 0.7090 0.9638 10633TIP3 H297005 4.362 3.963 14.152 -0.1322 0.0526 -0.1082 10634TIP3 OH297006 3.922 0.794 2.416 0.5533 0.0517 -0.5459 10634TIP3 H197007 3.935 0.886 2.440 2.1270 -0.1812 -0.3442 10634TIP3 H297008 3.829 0.778 2.430 0.6491 1.0180 1.5724 10635TIP3 OH297009 0.113 0.298 9.820 -0.5402 0.6357 0.1155 10635TIP3 H197010 0.035 0.251 9.789 -0.8573 2.0406 -1.3672 10635TIP3 H297011 0.102 0.387 9.787 0.4053 1.5979 2.1914 10636TIP3 OH297012 10.056 0.218 0.526 0.3002 0.2962 0.4743 10636TIP3 H197013 10.079 0.153 0.459 -2.2987 0.8197 -1.0693 10636TIP3 H297014 10.133 0.224 0.582 1.2446 -2.9026 -0.2876 10637TIP3 OH297015 6.412 5.703 0.073 -0.1800 0.1864 0.0794 10637TIP3 H197016 6.412 5.608 0.061 -0.7862 0.1277 0.4600 10637TIP3 H297017 6.502 5.730 0.058 0.0009 -0.4536 -0.0054 10638TIP3 OH297018 1.574 11.315 3.175 -0.3457 -0.1371 -0.2533 10638TIP3 H197019 1.627 11.392 3.155 -0.8574 0.6493 1.1867 10638TIP3 H297020 1.537 11.334 3.262 0.4353 -2.5166 0.6826 10639TIP3 OH297021 4.791 3.592 0.577 -0.3668 -0.7921 -0.2809 10639TIP3 H197022 4.769 3.645 0.654 1.0080 -0.7462 0.1118 10639TIP3 H297023 4.749 3.638 0.504 -1.6039 -0.7760 0.4048 10640TIP3 OH297024 6.147 5.282 1.644 0.2839 -0.1552 0.1503 10640TIP3 H197025 6.169 5.230 1.567 1.9902 2.5342 -1.3563 10640TIP3 H297026 6.202 5.247 1.714 0.7886 -0.8764 -0.5964 10641TIP3 OH297027 7.891 10.730 0.881 -0.6158 -0.3189 0.1958 10641TIP3 H197028 7.974 10.768 0.851 0.4691 -2.9369 -0.4197 10641TIP3 H297029 7.844 10.709 0.800 -1.8166 0.8976 0.5425 10642TIP3 OH297030 3.770 9.808 1.585 -0.5577 0.0183 0.0288 10642TIP3 H197031 3.785 9.865 1.661 -0.9948 1.1588 -0.7131 10642TIP3 H297032 3.857 9.771 1.566 0.3673 2.4572 -1.0122 10643TIP3 OH297033 10.636 9.089 9.414 0.0326 -0.1699 0.4347 10643TIP3 H197034 10.666 9.048 9.333 1.5370 0.1521 0.8045 10643TIP3 H297035 10.671 9.035 9.484 -1.9096 -0.8967 0.9159 10644TIP3 OH297036 8.788 6.031 11.052 0.5221 -0.0700 -0.5862 10644TIP3 H197037 8.802 6.019 11.146 0.6527 0.9718 -0.4653 10644TIP3 H297038 8.694 6.043 11.043 0.4749 -0.4654 -0.6261 10645TIP3 OH297039 10.500 0.172 3.258 -0.1840 0.2438 -0.6907 10645TIP3 H197040 10.564 0.104 3.276 -0.5522 0.6188 2.5817 10645TIP3 H297041 10.415 0.131 3.275 -0.5136 1.0236 -0.4026 10646TIP3 OH297042 8.821 10.463 2.085 -0.4611 -0.3546 0.1081 10646TIP3 H197043 8.756 10.525 2.051 0.4218 0.5856 0.0816 10646TIP3 H297044 8.793 10.446 2.175 -0.3082 0.6865 0.3628 10647TIP3 OH297045 3.728 9.956 12.010 -0.0898 -0.2400 -0.0283 10647TIP3 H197046 3.808 9.914 11.980 -0.0906 -0.1251 -0.1874 10647TIP3 H297047 3.735 9.954 12.106 1.1052 1.6951 -0.0285 10648TIP3 OH297048 7.194 1.428 12.426 -0.6139 -0.0115 -0.3666 10648TIP3 H197049 7.270 1.477 12.394 -1.1630 0.7009 -0.6090 10648TIP3 H297050 7.224 1.337 12.431 -0.4256 -0.1448 -2.7312 10649TIP3 OH297051 10.888 1.661 11.858 -0.2475 0.9976 -0.4135 10649TIP3 H197052 10.964 1.714 11.835 0.6269 0.4646 1.0986 10649TIP3 H297053 10.925 1.576 11.883 -1.5503 -0.1034 -2.0137 10650TIP3 OH297054 3.501 10.988 2.322 -0.0617 -0.2222 -0.4148 10650TIP3 H197055 3.422 11.024 2.362 1.1075 1.8970 0.1358 10650TIP3 H297056 3.480 10.981 2.229 -1.4309 -1.2963 -0.0596 10651TIP3 OH297057 8.746 5.894 10.573 -0.2239 -0.4631 0.3229 10651TIP3 H197058 8.727 5.978 10.614 0.0652 0.5311 -1.4713 10651TIP3 H297059 8.663 5.865 10.538 0.0378 0.0975 -0.8116 10652TIP3 OH297060 0.067 2.176 4.569 -0.1111 -0.7328 0.3864 10652TIP3 H197061 12.261 2.244 4.576 -0.4504 -1.0874 0.6044 10652TIP3 H297062 0.111 2.194 4.486 -1.7770 -1.6465 -0.7556 10653TIP3 OH297063 2.746 6.782 14.101 0.4460 0.1698 -0.4001 10653TIP3 H197064 2.652 6.765 14.106 0.7431 -1.1693 2.1553 10653TIP3 H297065 2.778 6.719 14.036 -0.3669 0.6145 -1.2647 10654TIP3 OH297066 1.983 0.740 4.621 0.2266 0.0894 0.6690 10654TIP3 H197067 2.015 0.668 4.567 0.1495 -0.4117 1.2809 10654TIP3 H297068 1.896 0.712 4.650 -1.0691 1.6578 -1.4040 10655TIP3 OH297069 9.201 2.616 4.779 -0.6964 -0.1836 -0.1652 10655TIP3 H197070 9.170 2.671 4.707 -1.5679 -0.4718 -0.0328 10655TIP3 H297071 9.244 2.676 4.840 -0.0058 0.0693 -0.8928 10656TIP3 OH297072 5.195 1.378 12.510 0.2288 -0.3477 -1.0305 10656TIP3 H197073 5.238 1.325 12.442 0.1648 -0.7497 -0.7596 10656TIP3 H297074 5.162 1.455 12.463 -1.9959 -1.7810 -1.9563 10657TIP3 OH297075 8.216 11.994 11.087 -0.4622 0.2660 0.5909 10657TIP3 H197076 8.182 11.940 11.016 -0.2185 1.0683 -0.1483 10657TIP3 H297077 8.194 12.084 11.062 -0.8153 0.5359 1.7752 10658TIP3 OH297078 0.410 10.159 11.666 -0.2107 0.1071 0.0415 10658TIP3 H197079 0.453 10.244 11.654 1.3025 -0.6134 0.0770 10658TIP3 H297080 0.437 10.109 11.589 -1.0736 -0.3501 0.0362 10659TIP3 OH297081 6.194 4.732 0.075 0.0295 0.5169 0.0698 10659TIP3 H197082 6.217 4.704 14.219 -0.4407 1.0219 -0.2207 10659TIP3 H297083 6.247 4.811 0.090 1.3002 -0.4473 0.8578 10660TIP3 OH297084 3.052 9.970 9.010 0.5439 -0.3082 -0.0103 10660TIP3 H197085 3.123 10.031 9.030 0.9974 -0.0699 -2.1342 10660TIP3 H297086 3.092 9.903 8.955 -1.0438 0.4325 -2.1989 10661TIP3 OH297087 4.479 0.576 9.982 0.3495 -0.2381 -0.1774 10661TIP3 H197088 4.417 0.523 10.033 -0.8015 -0.4495 -1.7134 10661TIP3 H297089 4.560 0.573 10.032 -0.6144 -0.7470 1.4271 10662TIP3 OH297090 10.708 7.638 5.353 0.1443 -0.2940 -0.0703 10662TIP3 H197091 10.786 7.656 5.301 1.7302 -1.1869 1.8640 10662TIP3 H297092 10.696 7.543 5.345 -3.2130 0.1925 -3.5197 10663TIP3 OH297093 8.932 6.686 13.129 -0.5725 0.0365 -0.0131 10663TIP3 H197094 8.877 6.688 13.050 1.7650 3.1112 -1.8268 10663TIP3 H297095 8.969 6.598 13.131 -3.5105 -1.3201 -0.1017 10664TIP3 OH297096 5.946 2.689 9.816 -0.2314 -0.1050 -0.1014 10664TIP3 H197097 5.961 2.659 9.906 1.1397 -1.0687 -0.6125 10664TIP3 H297098 5.851 2.683 9.805 -0.3662 -0.5438 1.0908 10665TIP3 OH297099 1.459 7.595 3.987 -0.4138 -0.1154 0.3459 10665TIP3 H197100 1.385 7.602 4.047 -0.6053 -1.4561 0.3034 10665TIP3 H297101 1.487 7.504 3.995 1.1014 0.3181 0.2013 10666TIP3 OH297102 5.517 3.609 1.469 0.4925 0.0613 -0.0404 10666TIP3 H197103 5.423 3.589 1.475 0.4272 0.6203 1.0037 10666TIP3 H297104 5.560 3.532 1.507 0.4349 0.0794 0.0612 10667TIP3 OH297105 1.792 3.406 12.468 0.0049 0.0493 -0.0396 10667TIP3 H197106 1.833 3.357 12.396 -0.6287 0.5406 -0.7457 10667TIP3 H297107 1.845 3.484 12.477 -0.9193 0.8537 -1.1840 10668TIP3 OH297108 1.319 2.827 5.018 -0.3266 -0.4840 -0.3126 10668TIP3 H197109 1.330 2.738 5.054 -3.2673 -0.3964 1.0493 10668TIP3 H297110 1.342 2.885 5.091 0.6245 -0.1068 -0.8926 10669TIP3 OH297111 4.248 9.168 9.826 0.6985 -0.0821 0.2033 10669TIP3 H197112 4.196 9.110 9.881 -0.9680 0.8773 -0.2678 10669TIP3 H297113 4.308 9.111 9.778 -1.4703 -1.5416 -0.9008 10670TIP3 OH297114 8.880 7.346 12.677 0.0183 0.4849 -0.1845 10670TIP3 H197115 8.963 7.300 12.669 0.0101 0.5202 -0.5093 10670TIP3 H297116 8.836 7.329 12.593 -0.7259 -0.3652 0.3556 10671TIP3 OH297117 5.254 8.237 9.747 0.2260 -0.2034 -0.1192 10671TIP3 H197118 5.265 8.205 9.837 -1.7852 -2.2364 -0.5001 10671TIP3 H297119 5.166 8.272 9.745 1.0293 1.9075 -0.7870 10672TIP3 OH297120 4.981 2.061 13.649 0.3642 -0.0386 -0.7415 10672TIP3 H197121 4.895 2.030 13.624 0.3046 -1.5300 1.0854 10672TIP3 H297122 5.003 2.128 13.584 -1.9463 0.0468 -1.5024 10673TIP3 OH297123 2.960 10.765 0.121 0.4858 -1.1330 -0.1912 10673TIP3 H197124 3.012 10.777 0.042 2.3232 -3.6057 0.4933 10673TIP3 H297125 3.013 10.705 0.175 -0.0780 1.3211 3.4650 10674TIP3 OH297126 11.753 9.051 3.076 -0.5332 -0.4143 -0.3183 10674TIP3 H197127 11.800 9.104 3.140 -2.3501 0.6970 0.1714 10674TIP3 H297128 11.821 9.021 3.015 0.5934 2.4889 -0.6388 10675TIP3 OH297129 5.096 6.003 11.353 -0.1749 -0.2110 -0.3731 10675TIP3 H197130 5.167 6.053 11.312 -1.4345 1.5317 -0.5512 10675TIP3 H297131 5.040 5.977 11.279 1.1291 -3.1916 -0.4665 10676TIP3 OH297132 0.937 12.146 1.531 0.1634 0.0197 -0.5210 10676TIP3 H197133 0.911 12.220 1.476 -1.0492 1.6383 2.0576 10676TIP3 H297134 0.875 12.077 1.507 -2.7880 1.8547 1.1679 10677TIP3 OH297135 4.420 8.134 10.200 0.1215 0.3393 -0.3596 10677TIP3 H197136 4.434 8.229 10.206 -0.2386 0.3959 -0.3321 10677TIP3 H297137 4.502 8.095 10.229 0.0412 0.6378 0.2933 10678TIP3 OH297138 4.397 7.190 2.920 0.2838 -0.1407 -0.3414 10678TIP3 H197139 4.331 7.230 2.863 0.4007 1.4045 0.5425 10678TIP3 H297140 4.376 7.223 3.008 2.1546 0.3209 -0.0276 10679TIP3 OH297141 0.600 1.289 3.086 -0.1976 0.8879 -0.4519 10679TIP3 H197142 0.532 1.283 3.019 0.3626 -0.7027 -0.9349 10679TIP3 H297143 0.559 1.337 3.158 -1.8635 -0.0523 -0.7075 10680TIP3 OH297144 1.537 9.786 4.026 0.2233 0.1188 -0.4207 10680TIP3 H197145 1.581 9.724 3.967 2.5987 1.6640 -0.4079 10680TIP3 H297146 1.488 9.844 3.968 -0.5561 -0.6576 -0.5580 10681TIP3 OH297147 4.256 4.530 4.949 -0.3116 -0.0900 -0.2030 10681TIP3 H197148 4.256 4.477 4.869 -0.9403 -0.1758 -0.1498 10681TIP3 H297149 4.334 4.502 4.996 0.2430 0.1961 -0.9405 10682TIP3 OH297150 4.797 8.522 10.546 -0.0543 -0.4890 0.1775 10682TIP3 H197151 4.722 8.469 10.573 1.1597 -1.4139 1.9931 10682TIP3 H297152 4.838 8.471 10.476 -0.3359 -0.7153 0.1756 10683TIP3 OH297153 2.882 10.132 1.072 -0.0415 -0.1382 -0.5578 10683TIP3 H197154 2.834 10.209 1.101 0.9808 0.4187 -0.2701 10683TIP3 H297155 2.821 10.086 1.014 -1.0903 0.2432 0.2179 10684TIP3 OH297156 4.708 2.475 3.542 0.0865 0.0522 0.0634 10684TIP3 H197157 4.745 2.561 3.560 1.0839 -0.4514 0.5409 10684TIP3 H297158 4.772 2.433 3.484 -1.2160 0.2398 -1.5610 10685TIP3 OH297159 0.639 9.182 0.879 0.3606 -0.0413 -0.1572 10685TIP3 H197160 0.634 9.121 0.806 0.4190 -0.5753 0.2778 10685TIP3 H297161 0.689 9.135 0.946 0.9282 0.7105 -0.0403 10686TIP3 OH297162 3.922 3.362 12.029 0.0875 0.1729 -0.0485 10686TIP3 H197163 3.901 3.270 12.040 -0.0409 0.1344 -0.5917 10686TIP3 H297164 4.010 3.372 12.066 0.1950 -0.2165 -0.1921 10687TIP3 OH297165 5.404 7.210 14.189 -0.0921 -0.2777 0.2103 10687TIP3 H197166 5.439 7.298 14.185 0.8492 -0.5936 0.9278 10687TIP3 H297167 5.397 7.181 14.098 -1.8509 1.0478 -0.1353 10688TIP3 OH297168 11.594 0.658 2.671 0.1560 -0.3331 0.6449 10688TIP3 H197169 11.647 0.652 2.591 -0.4341 3.3067 -0.1783 10688TIP3 H297170 11.656 0.689 2.738 0.0103 -0.4551 0.8366 10689TIP3 OH297171 0.698 8.870 2.115 -0.7249 -0.2200 -0.3911 10689TIP3 H197172 0.731 8.786 2.148 0.8584 0.0084 -1.2625 10689TIP3 H297173 0.777 8.917 2.089 -1.6786 1.0551 -1.0582 10690TIP3 OH297174 4.792 2.869 10.044 -0.0649 -1.4231 -1.0058 10690TIP3 H197175 4.716 2.844 9.991 1.1533 -2.1094 -2.4863 10690TIP3 H297176 4.860 2.890 9.980 1.0946 -1.1359 0.2853 10691TIP3 OH297177 7.356 9.109 12.744 -0.2502 0.3113 0.1603 10691TIP3 H197178 7.376 9.024 12.784 -1.6703 -0.1386 -0.0082 10691TIP3 H297179 7.357 9.171 12.817 1.2401 0.2574 0.2191 10692TIP3 OH297180 8.650 7.227 1.396 -0.4691 -0.4828 -0.4735 10692TIP3 H197181 8.629 7.195 1.484 -1.5169 -0.2818 -0.6343 10692TIP3 H297182 8.745 7.217 1.389 -0.3105 -0.1338 0.8210 10693TIP3 OH297183 0.873 11.071 10.895 0.0837 -0.1893 0.3070 10693TIP3 H197184 0.951 11.048 10.845 0.5322 1.0647 0.4035 10693TIP3 H297185 0.889 11.160 10.926 -1.3344 0.0560 0.4211 10694TIP3 OH297186 8.324 5.398 10.787 -0.2717 0.0060 0.5840 10694TIP3 H197187 8.390 5.338 10.821 0.5511 -0.6028 -1.8434 10694TIP3 H297188 8.241 5.355 10.805 0.2326 -1.1373 0.2916 10695TIP3 OH297189 5.911 8.224 13.823 0.5268 -0.4823 0.5985 10695TIP3 H197190 5.941 8.198 13.736 1.6831 -0.9491 1.1197 10695TIP3 H297191 5.845 8.292 13.806 2.4956 1.2608 -0.6126 10696TIP3 OH297192 9.422 2.185 13.296 -0.5140 -0.3683 0.0130 10696TIP3 H197193 9.410 2.118 13.364 -1.3090 0.2902 0.5383 10696TIP3 H297194 9.453 2.262 13.344 2.6393 -0.9711 -0.8619 10697TIP3 OH297195 2.085 2.948 2.374 0.2586 0.2094 0.0155 10697TIP3 H197196 2.016 2.893 2.412 -0.5747 0.4800 -1.0629 10697TIP3 H297197 2.142 2.968 2.448 0.2073 -1.5304 0.5884 10698TIP3 OH297198 5.131 10.112 0.146 -0.2676 -0.1974 0.0510 10698TIP3 H197199 5.136 10.020 0.123 3.4367 -1.2529 3.9606 10698TIP3 H297200 5.218 10.147 0.128 -0.5990 1.6768 1.6468 10699TIP3 OH297201 0.745 7.400 2.540 -0.2902 0.6620 -0.4034 10699TIP3 H197202 0.777 7.313 2.514 1.1027 1.2639 -0.8258 10699TIP3 H297203 0.719 7.441 2.458 -0.5824 0.7836 -0.2495 10700TIP3 OH297204 8.359 1.640 4.493 -0.3100 0.2065 -0.1510 10700TIP3 H197205 8.425 1.571 4.491 -0.0244 0.4629 0.1267 10700TIP3 H297206 8.355 1.673 4.404 -0.4988 -0.2193 -0.2982 10701TIP3 OH297207 11.633 11.160 9.303 0.5929 0.0001 0.1792 10701TIP3 H197208 11.723 11.160 9.337 -0.2029 -0.6886 2.4412 10701TIP3 H297209 11.637 11.105 9.225 1.8878 -1.1311 1.0010 10702TIP3 OH297210 11.710 2.296 4.015 -0.7329 -0.0612 0.0251 10702TIP3 H197211 11.770 2.224 4.036 -0.2770 -0.0031 -0.9867 10702TIP3 H297212 11.625 2.266 4.045 -0.1420 0.0637 1.9821 10703TIP3 OH297213 4.609 5.096 1.242 -0.0952 0.2236 0.1133 10703TIP3 H197214 4.516 5.115 1.228 -0.0293 1.1816 0.8642 10703TIP3 H297215 4.632 5.035 1.172 -1.2206 0.1939 -0.2462 10704TIP3 OH297216 1.322 12.046 5.049 -0.3803 0.5153 -0.3050 10704TIP3 H197217 1.322 12.112 4.980 -0.8130 0.4023 -0.4190 10704TIP3 H297218 1.403 12.062 5.097 -0.2642 0.8443 -0.6006 10705TIP3 OH297219 6.495 4.097 2.476 -0.0069 0.1529 -0.4308 10705TIP3 H197220 6.516 4.044 2.553 0.2488 0.5121 -0.2549 10705TIP3 H297221 6.569 4.082 2.416 -0.1885 -0.0980 -0.5970 10706TIP3 OH297222 1.208 6.265 1.331 -0.6239 0.4111 0.2378 10706TIP3 H197223 1.262 6.259 1.252 -3.8414 -2.8730 -2.0521 10706TIP3 H297224 1.262 6.226 1.400 1.1844 0.5167 -1.0393 10707TIP3 OH297225 10.602 7.977 8.476 0.2709 -0.4338 1.1864 10707TIP3 H197226 10.584 7.991 8.383 -0.0056 -0.3219 1.2566 10707TIP3 H297227 10.517 7.985 8.519 0.4829 0.1002 1.5184 10708TIP3 OH297228 3.727 4.746 0.224 0.1225 -0.0271 -0.1452 10708TIP3 H197229 3.724 4.840 0.243 3.3239 0.1126 0.2528 10708TIP3 H297230 3.748 4.742 0.130 -0.1495 -0.3694 -0.1932 10709TIP3 OH297231 7.960 0.497 3.921 0.4658 -0.4661 -0.3873 10709TIP3 H197232 7.912 0.512 3.840 -1.6959 -0.5612 0.7978 10709TIP3 H297233 7.997 0.409 3.911 0.1584 -0.5048 -1.2373 10710TIP3 OH297234 4.944 7.667 0.720 -0.6518 -0.5005 -0.0347 10710TIP3 H197235 4.965 7.625 0.803 -0.6187 0.5156 0.4852 10710TIP3 H297236 5.025 7.710 0.693 -1.3540 1.4883 0.8212 10711TIP3 OH297237 1.239 3.575 5.036 0.2144 -0.2412 -0.0581 10711TIP3 H197238 1.276 3.649 4.987 -1.0819 0.6106 0.1840 10711TIP3 H297239 1.227 3.609 5.125 0.5097 -1.0655 0.3052 10712TIP3 OH297240 6.995 9.021 11.817 -0.2073 -0.4339 0.1814 10712TIP3 H197241 6.906 9.027 11.782 -0.4215 -1.2194 0.5714 10712TIP3 H297242 7.051 9.054 11.747 -0.6509 -1.6678 -0.7966 10713TIP3 OH297243 3.523 4.477 1.066 -0.0610 -0.0465 -0.0069 10713TIP3 H197244 3.580 4.549 1.036 2.3441 -1.7597 0.2016 10713TIP3 H297245 3.572 4.398 1.044 -2.7049 -1.6739 -0.3633 10714TIP3 OH297246 0.826 0.346 3.244 0.1536 0.7419 -0.3396 10714TIP3 H197247 0.787 0.371 3.160 -0.5264 0.7006 -0.0382 10714TIP3 H297248 0.769 0.385 3.310 -0.3198 -0.6922 0.1282 10715TIP3 OH297249 0.574 1.160 2.262 0.1325 -0.1431 -0.2354 10715TIP3 H197250 0.626 1.116 2.195 -0.9748 0.3500 -1.4652 10715TIP3 H297251 0.488 1.174 2.221 -0.5133 0.3794 1.2097 10716TIP3 OH297252 8.594 8.738 11.212 0.0437 -0.4276 0.8836 10716TIP3 H197253 8.522 8.799 11.226 -0.8848 -0.8435 -1.5845 10716TIP3 H297254 8.673 8.792 11.217 -0.6347 0.5970 0.6214 10717TIP3 OH297255 1.244 1.727 11.380 -0.3073 -0.0478 -0.3745 10717TIP3 H197256 1.185 1.672 11.431 0.4802 0.2894 0.9553 10717TIP3 H297257 1.194 1.807 11.362 -0.0902 0.5093 1.3023 10718TIP3 OH297258 7.023 7.934 2.987 -0.3393 -0.3358 0.6020 10718TIP3 H197259 6.957 7.899 2.927 0.6316 0.4380 -0.9831 10718TIP3 H297260 7.096 7.872 2.982 -0.0806 -0.0391 0.6500 10719TIP3 OH297261 2.846 7.740 11.402 0.6850 0.1221 0.4194 10719TIP3 H197262 2.902 7.761 11.327 0.2835 -0.9335 -0.1985 10719TIP3 H297263 2.838 7.645 11.400 -1.0429 0.2378 0.5492 10720TIP3 OH297264 6.174 11.560 11.464 -0.2995 0.6788 -0.1647 10720TIP3 H197265 6.229 11.523 11.532 -0.8005 0.8111 0.3245 10720TIP3 H297266 6.109 11.612 11.511 -0.7572 0.6389 -0.7359 10721TIP3 OH297267 7.232 5.753 10.575 0.1823 0.2540 -0.1443 10721TIP3 H197268 7.203 5.720 10.659 0.8144 1.8137 0.7417 10721TIP3 H297269 7.152 5.766 10.524 -0.4210 1.3115 1.0193 10722TIP3 OH297270 1.561 7.453 12.028 -0.1946 0.1849 -0.9248 10722TIP3 H197271 1.587 7.531 12.077 -0.9650 0.0827 -0.3248 10722TIP3 H297272 1.466 7.459 12.022 -0.4971 -1.6117 0.7871 10723TIP3 OH297273 1.829 4.523 0.919 0.7140 -0.3195 0.5327 10723TIP3 H197274 1.869 4.436 0.924 -0.4498 -0.9413 -0.4720 10723TIP3 H297275 1.741 4.511 0.953 0.2862 0.2910 -0.3305 10724TIP3 OH297276 2.410 3.201 3.744 -0.3164 0.2721 -0.0967 10724TIP3 H197277 2.357 3.134 3.701 -0.2147 -0.6978 1.2240 10724TIP3 H297278 2.347 3.264 3.777 -0.5993 -0.3330 0.5563 10725TIP3 OH297279 5.605 11.406 0.764 -0.4129 -0.3885 -0.8277 10725TIP3 H197280 5.540 11.342 0.737 -2.0550 1.5146 -1.6623 10725TIP3 H297281 5.557 11.468 0.818 0.7918 0.8298 -1.0901 10726TIP3 OH297282 11.168 10.091 4.225 -0.3601 0.9546 -0.4880 10726TIP3 H197283 11.119 10.168 4.255 -0.6832 0.5136 0.1415 10726TIP3 H297284 11.109 10.017 4.242 0.5827 0.3883 0.4535 10727TIP3 OH297285 4.436 7.590 2.710 0.2396 -0.4854 -0.0676 10727TIP3 H197286 4.440 7.562 2.801 1.0862 -0.5051 -0.1051 10727TIP3 H297287 4.393 7.517 2.664 0.1201 -0.6186 0.2561 10728TIP3 OH297288 4.394 10.784 12.903 -0.1173 -0.4152 -0.2776 10728TIP3 H197289 4.445 10.799 12.823 -0.8733 1.6755 -0.4108 10728TIP3 H297290 4.313 10.832 12.889 -0.5277 -0.5481 1.4887 10729TIP3 OH297291 11.932 1.288 0.787 0.4516 0.0670 0.3264 10729TIP3 H197292 11.983 1.226 0.838 1.5849 0.0896 -0.7469 10729TIP3 H297293 11.866 1.321 0.849 -0.8761 -2.9100 0.6602 10730TIP3 OH297294 0.253 3.323 0.846 0.0417 0.4394 0.1798 10730TIP3 H197295 0.206 3.240 0.845 -0.2218 0.5352 1.7371 10730TIP3 H297296 0.184 3.389 0.855 0.3335 0.7125 0.4432 10731TIP3 OH297297 11.361 2.076 4.593 -0.2313 -0.3089 -0.0375 10731TIP3 H197298 11.456 2.068 4.581 -0.5367 -1.0535 -2.5921 10731TIP3 H297299 11.339 2.002 4.649 0.6961 -0.1604 0.5464 10732TIP3 OH297300 10.631 10.079 5.053 -0.0923 0.0509 0.6919 10732TIP3 H197301 10.555 10.133 5.074 -0.1805 0.5047 -0.6550 10732TIP3 H297302 10.684 10.079 5.132 -0.9221 0.7000 1.2682 10733TIP3 OH297303 0.372 2.389 11.541 -0.0521 -0.0604 0.4975 10733TIP3 H197304 0.455 2.346 11.562 -0.5008 -2.4097 -2.0124 10733TIP3 H297305 0.395 2.453 11.473 0.1210 1.5470 2.0129 10734TIP3 OH297306 5.387 8.999 12.424 0.2127 -0.4774 0.7880 10734TIP3 H197307 5.435 8.918 12.410 -0.4021 -0.4892 -1.8926 10734TIP3 H297308 5.298 8.972 12.445 0.5832 -0.4392 2.5981 10735TIP3 OH297309 11.019 5.349 10.320 0.1296 -0.1465 0.4024 10735TIP3 H197310 11.022 5.410 10.246 -2.1092 -1.7886 -1.1735 10735TIP3 H297311 11.110 5.337 10.345 0.8817 1.3064 -1.3827 10736TIP3 OH297312 6.942 8.280 4.575 0.6793 -0.3489 -0.5365 10736TIP3 H197313 6.914 8.311 4.489 1.4655 2.6685 0.1577 10736TIP3 H297314 6.871 8.305 4.633 0.8257 -0.9694 -0.0870 10737TIP3 OH297315 4.107 8.949 1.912 0.0300 -0.3157 0.1545 10737TIP3 H197316 4.063 8.901 1.842 -0.8932 1.8298 -0.8338 10737TIP3 H297317 4.193 8.909 1.918 -1.1453 -3.0298 0.4549 10738TIP3 OH297318 9.810 9.727 0.575 0.2545 0.1389 -0.2590 10738TIP3 H197319 9.749 9.787 0.618 -1.9318 -0.0369 -2.8713 10738TIP3 H297320 9.792 9.642 0.616 -0.3647 0.3164 -0.1575 10739TIP3 OH297321 5.499 8.771 12.360 -0.0577 0.1225 0.0392 10739TIP3 H197322 5.571 8.734 12.411 1.4577 0.8244 -1.5138 10739TIP3 H297323 5.449 8.695 12.331 0.0812 -0.3795 1.0525 10740TIP3 OH297324 2.427 1.761 11.819 0.1280 0.0724 0.0425 10740TIP3 H197325 2.394 1.688 11.870 -0.6332 -1.1825 -2.1070 10740TIP3 H297326 2.364 1.832 11.836 -0.4547 -0.5078 0.3599 10741TIP3 OH297327 10.188 3.199 9.715 0.1067 -0.0078 0.1498 10741TIP3 H197328 10.115 3.234 9.664 0.3605 -0.8973 -0.8459 10741TIP3 H297329 10.146 3.158 9.791 -0.4042 -0.1347 -0.1930 10742TIP3 OH297330 4.051 9.006 2.218 0.0522 -0.1021 -0.0983 10742TIP3 H197331 3.958 8.987 2.214 -0.1855 1.1943 -1.7642 10742TIP3 H297332 4.085 8.978 2.133 1.0143 0.1763 0.1797 10743TIP3 OH297333 11.672 3.344 1.752 0.2630 -1.1238 -0.1085 10743TIP3 H197334 11.617 3.287 1.806 -0.5735 1.1255 1.5317 10743TIP3 H297335 11.617 3.419 1.731 1.3664 -0.8111 -2.1239 10744TIP3 OH297336 11.237 6.825 3.550 -0.1566 0.4103 -0.4722 10744TIP3 H197337 11.244 6.914 3.514 -0.1113 0.5237 -0.1878 10744TIP3 H297338 11.293 6.827 3.628 -1.7207 0.7079 0.6745 10745TIP3 OH297339 3.545 7.823 13.631 0.0330 0.4001 0.0114 10745TIP3 H197340 3.620 7.841 13.573 0.9328 -0.9319 0.7101 10745TIP3 H297341 3.556 7.884 13.703 1.5258 -0.9686 1.0181 10746TIP3 OH297342 8.293 3.639 2.719 -0.1022 -0.2331 -0.3356 10746TIP3 H197343 8.381 3.600 2.709 -0.3138 -0.7489 -0.2374 10746TIP3 H297344 8.234 3.565 2.707 -0.5142 0.0428 0.0138 10747TIP3 OH297345 5.876 6.317 3.374 0.7183 -0.1117 -0.1725 10747TIP3 H197346 5.787 6.352 3.373 0.9344 0.6667 2.4609 10747TIP3 H297347 5.866 6.226 3.344 -0.9165 0.0498 -0.1974 10748TIP3 OH297348 1.684 10.210 12.841 0.5275 -0.0119 0.1664 10748TIP3 H197349 1.734 10.284 12.875 -0.1441 -0.0756 1.3949 10748TIP3 H297350 1.720 10.134 12.887 2.0448 -0.6738 -1.9862 10749TIP3 OH297351 8.785 12.090 3.979 0.0853 0.3710 -0.1578 10749TIP3 H197352 8.712 12.148 3.955 -1.9456 -2.1844 -0.5124 10749TIP3 H297353 8.801 12.110 4.071 -1.7425 0.3394 0.2084 10750TIP3 OH297354 0.026 5.714 2.068 0.0712 -0.0109 0.3401 10750TIP3 H197355 0.041 5.628 2.028 2.5546 0.6761 -0.3428 10750TIP3 H297356 12.227 5.758 2.008 2.1315 0.2441 -1.6614 10751TIP3 OH297357 4.463 0.972 5.251 -0.2392 0.1886 -0.1588 10751TIP3 H197358 4.528 1.023 5.203 -0.3423 2.0088 1.5028 10751TIP3 H297359 4.495 0.973 5.342 -1.7995 -0.2232 0.4211 10752TIP3 OH297360 10.724 6.018 0.283 0.3005 0.1259 0.2764 10752TIP3 H197361 10.644 6.022 0.336 0.7176 -3.8366 1.4914 10752TIP3 H297362 10.695 5.983 0.198 0.1753 3.2066 -1.0949 10753TIP3 OH297363 5.069 8.495 4.230 -0.0257 -0.2902 0.3473 10753TIP3 H197364 5.089 8.556 4.301 -0.5678 -0.0508 0.2987 10753TIP3 H297365 5.128 8.521 4.159 -0.9379 0.8435 -0.0344 10754TIP3 OH297366 6.588 5.341 11.008 0.9725 0.5603 -0.0814 10754TIP3 H197367 6.591 5.279 10.935 -0.0131 1.3142 -0.7801 10754TIP3 H297368 6.619 5.424 10.970 0.6279 0.9148 0.4062 10755TIP3 OH297369 0.278 4.856 0.199 0.1397 0.7521 -0.3752 10755TIP3 H197370 0.295 4.780 0.255 -1.7705 0.2764 -0.3971 10755TIP3 H297371 0.208 4.904 0.243 -0.2620 1.2601 -1.5180 10756TIP3 OH297372 3.212 0.199 11.366 -0.0657 0.6029 0.1854 10756TIP3 H197373 3.255 0.255 11.430 0.0034 1.4059 -0.5458 10756TIP3 H297374 3.150 0.257 11.321 -1.1005 -0.2630 0.4388 10757TIP3 OH297375 1.725 3.872 11.281 0.6670 0.2813 0.0604 10757TIP3 H197376 1.780 3.861 11.358 2.0035 -0.5333 -0.9600 10757TIP3 H297377 1.636 3.854 11.311 1.0552 0.7410 1.5538 10758TIP3 OH297378 1.270 5.456 2.663 -0.4897 -0.0664 -0.6535 10758TIP3 H197379 1.362 5.434 2.648 0.3052 1.9422 0.7884 10758TIP3 H297380 1.241 5.493 2.579 0.5789 0.8716 -0.6422 10759TIP3 OH297381 3.322 8.152 1.224 0.2070 -0.6928 0.7035 10759TIP3 H197382 3.387 8.124 1.159 -0.9977 0.3078 -1.0130 10759TIP3 H297383 3.278 8.071 1.250 -0.2658 -0.9715 -0.8519 10760TIP3 OH297384 7.979 5.459 10.353 0.2055 0.0268 0.2933 10760TIP3 H197385 8.035 5.393 10.394 0.2641 0.2749 0.6289 10760TIP3 H297386 7.987 5.535 10.412 1.2589 0.8201 -0.8194 10761TIP3 OH297387 0.523 11.925 10.094 -0.2616 -0.0113 -0.0655 10761TIP3 H197388 0.445 11.949 10.043 -1.5845 0.0925 1.9122 10761TIP3 H297389 0.559 12.009 10.122 -0.5288 -0.1074 0.5727 10762TIP3 OH297390 10.320 2.470 4.417 -0.4993 0.0680 -0.2549 10762TIP3 H197391 10.256 2.399 4.425 -0.1626 -0.9196 -3.9828 10762TIP3 H297392 10.277 2.535 4.362 0.4688 1.0411 0.1137 10763TIP3 OH297393 9.184 11.693 12.131 0.4052 -0.4651 -0.3399 10763TIP3 H197394 9.191 11.624 12.196 2.8522 -0.0242 -0.0442 10763TIP3 H297395 9.172 11.774 12.182 0.8049 -0.2991 -0.5050 10764TIP3 OH297396 9.442 4.166 3.041 -0.1153 -0.0376 -0.6176 10764TIP3 H197397 9.487 4.224 3.102 -0.0021 1.6550 -2.2234 10764TIP3 H297398 9.512 4.120 2.995 -0.1913 -0.9887 0.1777 10765TIP3 OH297399 3.229 6.889 11.361 -0.0384 -0.2001 0.1555 10765TIP3 H197400 3.324 6.889 11.358 -0.0346 0.4526 0.0460 10765TIP3 H297401 3.203 6.920 11.274 -0.3610 -0.9358 -0.0138 10766TIP3 OH297402 11.555 4.158 9.551 -0.0275 0.0325 0.1751 10766TIP3 H197403 11.542 4.085 9.612 -0.6726 -1.5487 -1.7478 10766TIP3 H297404 11.467 4.188 9.529 0.1464 -0.0669 -0.7050 10767TIP3 OH297405 8.288 5.859 11.701 0.0694 -0.3895 -0.0011 10767TIP3 H197406 8.203 5.818 11.687 0.2662 -0.3794 -1.3450 10767TIP3 H297407 8.286 5.938 11.647 1.0802 -0.6049 -0.3786 10768TIP3 OH297408 1.254 9.135 3.442 -0.0046 0.3447 0.2153 10768TIP3 H197409 1.244 9.059 3.499 -0.0291 -1.2656 -1.7890 10768TIP3 H297410 1.347 9.138 3.422 0.2776 1.8804 1.5147 10769TIP3 OH297411 1.713 6.801 12.480 0.0969 0.5139 0.9576 10769TIP3 H197412 1.770 6.801 12.558 0.4801 -1.1975 0.7186 10769TIP3 H297413 1.758 6.744 12.418 -2.3719 -1.8359 1.1651 10770TIP3 OH297414 4.903 1.179 3.583 0.3839 -0.1741 -0.2263 10770TIP3 H197415 4.859 1.166 3.499 -0.1653 -0.4935 0.0998 10770TIP3 H297416 4.839 1.228 3.635 1.2682 1.2891 -0.4557 10771TIP3 OH297417 12.029 11.198 10.522 0.1628 -0.1023 -0.3062 10771TIP3 H197418 11.991 11.116 10.555 0.1506 -0.1364 -0.4020 10771TIP3 H297419 12.119 11.197 10.555 0.6452 -0.8869 -1.5431 10772TIP3 OH297420 7.891 0.208 3.624 0.8824 0.4835 0.3971 10772TIP3 H197421 7.938 0.243 3.699 0.6260 1.3796 0.1472 10772TIP3 H297422 7.920 0.117 3.618 0.6201 0.2867 1.7994 10773TIP3 OH297423 5.994 8.775 8.581 -0.9444 -0.1361 0.3704 10773TIP3 H197424 5.939 8.779 8.502 1.8827 -0.5378 -1.8097 10773TIP3 H297425 6.060 8.843 8.566 0.6747 -1.3805 1.5628 10774TIP3 OH297426 0.615 5.521 11.588 0.4018 -0.4746 -0.5340 10774TIP3 H197427 0.639 5.438 11.630 0.5362 -0.8323 -1.3089 10774TIP3 H297428 0.558 5.564 11.652 -2.9885 -2.9206 -1.6427 10775TIP3 OH297429 1.569 5.372 13.943 -0.1527 -0.3347 0.5161 10775TIP3 H197430 1.578 5.303 13.878 -0.3848 0.8148 -0.7770 10775TIP3 H297431 1.481 5.407 13.930 -0.1771 -0.0322 1.4046 10776TIP3 OH297432 10.234 7.799 11.820 -0.6322 0.0556 -0.4857 10776TIP3 H197433 10.325 7.769 11.817 -0.9263 -1.0838 0.6744 10776TIP3 H297434 10.203 7.772 11.907 -2.0186 0.5865 -0.7855 10777TIP3 OH297435 5.659 11.851 10.033 0.3802 -0.2363 0.0954 10777TIP3 H197436 5.581 11.904 10.048 0.9027 0.4040 0.5450 10777TIP3 H297437 5.704 11.895 9.961 0.0075 -0.9688 -0.6042 10778TIP3 OH297438 0.363 5.106 5.361 -0.6557 0.3373 -0.1516 10778TIP3 H197439 0.268 5.112 5.347 -0.5679 2.4457 -0.1669 10778TIP3 H297440 0.372 5.044 5.433 -1.8828 -1.4791 -1.4734 10779TIP3 OH297441 11.038 7.562 11.192 0.1706 0.9280 -0.5381 10779TIP3 H197442 11.093 7.484 11.200 0.6365 0.9763 -2.6278 10779TIP3 H297443 11.058 7.597 11.105 -0.8464 2.7615 -0.0956 10780TIP3 OH297444 7.143 5.669 1.661 -0.6183 0.3952 1.2436 10780TIP3 H197445 7.235 5.693 1.673 0.4232 -1.3878 -1.7968 10780TIP3 H297446 7.095 5.751 1.670 1.8054 2.2983 -1.1952 10781TIP3 OH297447 11.682 0.040 2.259 0.2192 -0.1209 -0.1158 10781TIP3 H197448 11.777 0.034 2.270 0.3479 0.0944 -1.0626 10781TIP3 H297449 11.670 0.069 2.169 -0.7832 -1.4352 -0.4357 10782TIP3 OH297450 7.310 4.299 13.480 0.2376 0.3981 0.1528 10782TIP3 H197451 7.319 4.219 13.428 -1.9476 0.0776 0.2090 10782TIP3 H297452 7.329 4.271 13.570 -0.6772 -0.0953 0.1958 10783TIP3 OH297453 8.495 1.501 12.427 -0.0507 -0.0289 -0.1977 10783TIP3 H197454 8.487 1.560 12.501 -0.6827 -0.6067 0.2051 10783TIP3 H297455 8.580 1.522 12.388 0.6750 -0.3020 1.2003 10784TIP3 OH297456 3.489 6.841 0.822 -0.1451 0.3159 -0.3117 10784TIP3 H197457 3.548 6.900 0.868 -3.2047 4.6692 -1.3517 10784TIP3 H297458 3.514 6.848 0.730 -1.6824 1.6439 -0.6730 10785TIP3 OH297459 5.540 6.718 2.893 0.0054 0.0947 -0.2787 10785TIP3 H197460 5.602 6.697 2.823 1.2864 -0.8603 1.0739 10785TIP3 H297461 5.565 6.659 2.965 -2.1657 0.0462 0.4948 10786TIP3 OH297462 0.688 8.217 13.616 -0.6350 0.4469 0.2731 10786TIP3 H197463 0.684 8.294 13.559 0.8361 0.2247 -0.1692 10786TIP3 H297464 0.781 8.195 13.620 -0.9811 -1.0105 0.8097 10787TIP3 OH297465 2.155 5.191 13.104 -0.1193 0.2391 -0.0417 10787TIP3 H197466 2.098 5.171 13.030 0.5851 0.6571 -0.7170 10787TIP3 H297467 2.101 5.176 13.182 -1.1866 0.7749 -0.6634 10788TIP3 OH297468 6.369 6.956 3.872 0.0074 0.2631 -0.0605 10788TIP3 H197469 6.438 6.905 3.915 -1.2346 -2.0700 -0.6593 10788TIP3 H297470 6.331 7.008 3.943 1.1385 0.1574 0.6541 10789TIP3 OH297471 10.710 6.344 0.194 -0.4142 0.1740 0.2337 10789TIP3 H197472 10.702 6.292 0.274 -0.0765 1.8476 1.3980 10789TIP3 H297473 10.804 6.359 0.185 -0.6247 2.3463 1.1430 10790TIP3 OH297474 6.105 7.416 0.764 -0.0744 0.0776 0.0531 10790TIP3 H197475 6.170 7.355 0.728 -0.1723 -0.2643 0.4647 10790TIP3 H297476 6.117 7.411 0.858 -0.4756 0.2715 0.1132 10791TIP3 OH297477 10.345 8.489 1.410 -0.0925 -0.0742 0.0585 10791TIP3 H197478 10.381 8.517 1.494 -0.3514 -1.5414 0.6787 10791TIP3 H297479 10.382 8.551 1.347 0.6009 0.6739 1.1639 10792TIP3 OH297480 7.614 10.795 3.381 -0.2374 0.4483 0.1198 10792TIP3 H197481 7.632 10.701 3.387 -0.9195 0.3481 0.7897 10792TIP3 H297482 7.555 10.803 3.306 0.1669 0.3995 -0.2046 10793TIP3 OH297483 1.988 0.375 13.267 0.2107 0.1215 0.2130 10793TIP3 H197484 2.030 0.316 13.204 1.6031 0.5633 0.6786 10793TIP3 H297485 2.050 0.380 13.340 -1.9854 -1.5658 2.3774 10794TIP3 OH297486 6.664 5.775 0.297 -0.1758 -0.1462 0.2885 10794TIP3 H197487 6.712 5.854 0.319 0.1547 -0.7468 1.8607 10794TIP3 H297488 6.676 5.765 0.202 0.7281 1.0492 0.2583 10795TIP3 OH297489 0.510 6.531 12.106 0.2846 0.4026 0.1908 10795TIP3 H197490 0.524 6.604 12.046 -2.0239 0.1251 -0.7954 10795TIP3 H297491 0.562 6.459 12.069 -0.0656 0.6088 -0.7323 10796TIP3 OH297492 3.235 2.800 4.855 0.9057 -0.5311 0.2667 10796TIP3 H197493 3.245 2.736 4.785 0.6597 0.1393 -0.3896 10796TIP3 H297494 3.174 2.759 4.917 0.1962 -0.6400 -0.4962 10797TIP3 OH297495 0.495 8.141 10.930 0.7237 -0.5384 0.0146 10797TIP3 H197496 0.431 8.120 10.861 -1.8905 -0.0109 2.1095 10797TIP3 H297497 0.448 8.200 10.989 3.7278 1.1792 0.9146 10798TIP3 OH297498 12.185 4.378 10.012 0.2351 -0.0731 -0.1277 10798TIP3 H197499 12.142 4.345 10.091 0.4948 -2.6497 -0.9867 10798TIP3 H297500 12.232 4.456 10.042 -0.9897 -0.0240 1.8784 10799TIP3 OH297501 12.079 3.711 3.050 -0.0380 0.7022 -0.3092 10799TIP3 H197502 12.067 3.761 2.969 1.2890 1.0944 -0.2740 10799TIP3 H297503 12.052 3.771 3.120 0.2653 0.8969 -0.3587 10800TIP3 OH297504 4.648 7.922 10.877 -0.0535 -0.1187 -0.2454 10800TIP3 H197505 4.719 7.871 10.839 -1.2711 -0.5028 -2.1240 10800TIP3 H297506 4.655 8.008 10.835 1.6738 1.2455 2.5264 10801TIP3 OH297507 0.145 5.895 2.206 0.2889 0.0606 -0.0243 10801TIP3 H197508 0.111 5.961 2.146 -0.6868 0.1729 0.6332 10801TIP3 H297509 0.091 5.817 2.191 -2.1441 1.0134 2.8373 10802TIP3 OH297510 7.533 7.650 12.212 0.2729 -0.2035 -0.1595 10802TIP3 H197511 7.521 7.720 12.276 -0.1330 1.0312 -1.5560 10802TIP3 H297512 7.550 7.695 12.129 -0.3226 -1.7472 -1.1557 10803TIP3 OH297513 9.056 2.199 9.692 0.0040 -0.1517 -0.3318 10803TIP3 H197514 8.990 2.146 9.736 1.2689 -2.8289 -1.4110 10803TIP3 H297515 9.100 2.246 9.763 -0.0670 -1.9188 0.9456 10804TIP3 OH297516 10.654 6.295 11.694 -0.3980 -0.2341 1.0670 10804TIP3 H197517 10.677 6.319 11.604 -0.1613 -0.8516 0.9628 10804TIP3 H297518 10.569 6.338 11.708 -0.6516 -0.4931 0.3976 10805TIP3 OH297519 5.882 11.302 0.841 -0.7932 0.1271 -0.5748 10805TIP3 H197520 5.882 11.227 0.781 -2.2104 0.1094 -0.5975 10805TIP3 H297521 5.811 11.358 0.810 -0.7010 0.7656 0.3121 10806TIP3 OH297522 2.375 6.715 0.235 0.4961 -0.1829 -0.2209 10806TIP3 H197523 2.398 6.806 0.215 -1.7387 0.4381 -0.3018 10806TIP3 H297524 2.300 6.696 0.179 -0.1908 -1.4757 1.0514 10807TIP3 OH297525 5.403 6.333 9.493 0.2027 0.4181 -0.5233 10807TIP3 H197526 5.374 6.388 9.420 1.1243 1.4428 -0.1388 10807TIP3 H297527 5.328 6.333 9.554 0.2493 1.4049 -0.4477 10808TIP3 OH297528 4.838 8.637 2.709 -0.3065 -0.3435 -0.1725 10808TIP3 H197529 4.888 8.673 2.782 1.4621 1.7827 -2.2674 10808TIP3 H297530 4.894 8.569 2.672 -0.7134 -0.6467 -0.2440 10809TIP3 OH297531 2.789 5.486 13.570 0.0559 -0.0013 -0.3403 10809TIP3 H197532 2.800 5.522 13.658 1.0593 0.0304 -0.4655 10809TIP3 H297533 2.696 5.463 13.564 -0.2653 1.0651 0.3146 10810TIP3 OH297534 4.428 4.016 9.848 0.9610 0.0683 -0.4538 10810TIP3 H197535 4.484 3.994 9.774 0.5956 -0.9831 -0.4353 10810TIP3 H297536 4.389 3.932 9.875 -1.2537 0.8575 -0.9768 10811TIP3 OH297537 3.163 1.469 3.413 0.7769 0.3887 0.4898 10811TIP3 H197538 3.190 1.412 3.485 1.3895 -1.5001 -1.1458 10811TIP3 H297539 3.209 1.434 3.336 1.5752 3.4074 -0.5352 10812TIP3 OH297540 10.726 0.768 12.126 0.8910 0.0039 -0.7223 10812TIP3 H197541 10.675 0.783 12.046 0.3161 2.1722 -0.0180 10812TIP3 H297542 10.801 0.827 12.119 1.3502 -0.4774 -0.0700 10813TIP3 OH297543 0.877 6.074 13.803 0.1574 0.2112 0.1919 10813TIP3 H197544 0.959 6.113 13.832 0.0522 1.5481 -1.1943 10813TIP3 H297545 0.903 6.010 13.736 0.1454 -0.3396 0.7021 10814TIP3 OH297546 9.030 3.734 10.434 0.0700 -0.1824 0.0604 10814TIP3 H197547 9.109 3.763 10.389 -0.6161 2.3185 0.3402 10814TIP3 H297548 9.018 3.796 10.506 -2.6983 0.2159 -0.5996 10815TIP3 OH297549 4.967 12.207 10.991 -0.0261 -0.4071 0.2226 10815TIP3 H197550 4.947 0.033 10.958 0.7758 -0.5570 -0.6747 10815TIP3 H297551 5.000 12.159 10.916 0.7306 -1.1066 0.9699 10816TIP3 OH297552 6.915 0.685 12.815 -0.3840 -0.3547 -0.1881 10816TIP3 H197553 6.854 0.716 12.749 1.3343 -0.2359 -1.8175 10816TIP3 H297554 6.880 0.601 12.844 -0.8832 -0.6894 -1.7095 10817TIP3 OH297555 0.939 8.964 2.008 -0.3280 0.5282 0.0298 10817TIP3 H197556 0.924 8.918 1.925 0.2300 0.3522 0.0228 10817TIP3 H297557 1.027 8.938 2.034 -1.1673 -0.8629 1.6215 10818TIP3 OH297558 0.818 0.635 1.233 0.1387 -0.2110 0.5115 10818TIP3 H197559 0.830 0.621 1.327 2.2558 -0.8045 0.2095 10818TIP3 H297560 0.786 0.725 1.225 -1.4145 -0.6012 1.8365 10819TIP3 OH297561 6.303 6.429 1.161 -0.0558 -0.3248 0.4371 10819TIP3 H197562 6.265 6.490 1.225 -1.1801 1.2282 -1.5774 10819TIP3 H297563 6.233 6.366 1.144 0.3559 -0.9296 0.9517 10820TIP3 OH297564 0.526 1.440 5.404 -0.1000 0.5881 0.4002 10820TIP3 H197565 0.533 1.525 5.361 -0.0873 -0.0101 -0.8369 10820TIP3 H297566 0.559 1.377 5.339 -3.6266 -0.8057 -0.2999 10821TIP3 OH297567 8.957 5.976 1.266 0.4639 -0.2127 0.5247 10821TIP3 H197568 8.914 6.055 1.298 2.3551 0.8109 0.7028 10821TIP3 H297569 8.978 5.996 1.174 -0.9008 -1.3629 -0.0782 10822TIP3 OH297570 0.191 0.980 11.843 -0.5589 -0.6896 -0.5498 10822TIP3 H197571 0.188 1.047 11.911 -1.9273 0.0214 -1.2605 10822TIP3 H297572 0.284 0.967 11.826 -0.2422 0.2546 0.3502 10823TIP3 OH297573 12.061 5.314 9.998 0.0019 -0.3747 0.5292 10823TIP3 H197574 11.984 5.260 9.982 0.3311 -0.6171 -0.2932 10823TIP3 H297575 12.120 5.294 9.925 0.1193 1.1433 0.1863 10824TIP3 OH297576 11.830 3.802 2.830 -0.9036 0.2220 -0.0887 10824TIP3 H197577 11.762 3.735 2.835 -1.9917 1.3607 1.2201 10824TIP3 H297578 11.797 3.874 2.884 1.0093 1.1272 -0.0346 10825TIP3 OH297579 8.403 4.008 13.307 -0.1817 -0.0311 -0.0378 10825TIP3 H197580 8.341 3.995 13.236 0.8612 -0.1199 -0.9556 10825TIP3 H297581 8.387 3.935 13.367 -2.0808 0.8612 0.6085 10826TIP3 OH297582 12.096 4.031 9.734 -0.4472 0.3164 0.1360 10826TIP3 H197583 12.125 4.114 9.772 -0.3456 -0.1545 1.1082 10826TIP3 H297584 12.000 4.038 9.733 -0.5530 -0.4358 2.3038 10827TIP3 OH297585 5.084 10.682 0.634 0.5904 -0.2517 -0.1159 10827TIP3 H197586 5.083 10.771 0.668 3.2251 -0.0723 -0.3284 10827TIP3 H297587 5.057 10.690 0.543 -2.9425 -0.2615 0.8050 10828TIP3 OH297588 8.211 9.947 3.393 0.2449 -0.2536 -0.0271 10828TIP3 H197589 8.284 9.982 3.444 0.9116 -0.0136 -1.1158 10828TIP3 H297590 8.191 10.015 3.329 -2.7558 0.8933 1.8854 10829TIP3 OH297591 0.558 5.344 13.313 -0.0117 -0.2178 0.5053 10829TIP3 H197592 0.494 5.333 13.383 -1.5559 -1.0344 -0.9639 10829TIP3 H297593 0.551 5.264 13.261 1.5355 0.0960 -0.2639 10830TIP3 OH297594 1.251 8.872 3.960 0.3587 0.0348 -0.6052 10830TIP3 H197595 1.186 8.916 4.015 -0.0438 -1.9741 0.6434 10830TIP3 H297596 1.205 8.794 3.927 1.6187 -0.5062 -1.1333 10831TIP3 OH297597 3.957 0.034 13.236 -0.1782 0.0272 -0.1606 10831TIP3 H197598 3.994 12.227 13.180 1.4286 2.0324 -1.6741 10831TIP3 H297599 3.923 0.100 13.175 -0.5462 1.1889 1.2364 10832TIP3 OH297600 11.487 0.757 11.063 0.3647 -0.1026 -0.0760 10832TIP3 H197601 11.436 0.818 11.009 -0.8333 -0.2669 0.8257 10832TIP3 H297602 11.513 0.809 11.139 1.5993 -0.0174 -0.5394 10833TIP3 OH297603 0.742 1.315 13.532 0.5097 0.5251 0.4704 10833TIP3 H197604 0.653 1.343 13.511 0.3162 0.0993 0.7280 10833TIP3 H297605 0.732 1.252 13.603 0.7519 -1.6385 -1.2878 10834TIP3 OH297606 2.217 9.034 13.666 0.3721 -0.0046 -0.3339 10834TIP3 H197607 2.212 8.957 13.723 1.4775 -0.2266 -0.5212 10834TIP3 H297608 2.232 9.107 13.725 -1.7195 0.2539 -0.0490 10835TIP3 OH297609 9.493 8.341 10.449 0.5836 -0.5962 0.1278 10835TIP3 H197610 9.400 8.359 10.465 0.4209 -0.9210 -0.4155 10835TIP3 H297611 9.539 8.412 10.493 0.1002 -0.6687 0.7860 10836TIP3 OH297612 8.588 3.213 13.334 -0.2040 0.6709 0.2909 10836TIP3 H197613 8.607 3.140 13.394 -1.5842 0.4539 0.5104 10836TIP3 H297614 8.511 3.184 13.285 -0.7681 1.9711 0.3678 10837TIP3 OH297615 9.956 3.149 4.634 -0.9741 0.6006 0.1141 10837TIP3 H197616 9.866 3.127 4.610 0.0390 -2.9948 -0.8891 10837TIP3 H297617 10.009 3.115 4.562 1.3625 0.6170 1.7193 10838TIP3 OH297618 0.847 5.156 3.414 0.0021 -0.3356 0.0590 10838TIP3 H197619 0.761 5.161 3.371 -0.9560 1.4216 1.9818 10838TIP3 H297620 0.895 5.231 3.378 -0.5497 0.7153 1.4182 10839TIP3 OH297621 8.041 9.581 9.300 -0.4038 0.1205 -0.3000 10839TIP3 H197622 8.080 9.605 9.216 -0.4842 0.9464 -0.1131 10839TIP3 H297623 7.950 9.610 9.293 -0.8630 -1.3151 -0.5353 10840TIP3 OH297624 2.566 9.792 9.235 0.1075 -0.6479 -0.1476 10840TIP3 H197625 2.656 9.817 9.218 -0.6724 1.6883 -1.3215 10840TIP3 H297626 2.537 9.749 9.155 -0.8403 2.0335 -1.3804 10841TIP3 OH297627 9.071 8.368 10.794 0.4590 -0.4826 0.1674 10841TIP3 H197628 8.994 8.358 10.850 0.3257 0.6105 0.1968 10841TIP3 H297629 9.061 8.454 10.754 1.3763 -0.5726 -0.2915 10842TIP3 OH297630 4.040 6.659 11.852 0.0174 0.2332 0.4158 10842TIP3 H197631 4.103 6.696 11.791 0.6716 0.6910 1.3395 10842TIP3 H297632 4.076 6.573 11.875 -0.4863 -0.1517 -0.2211 10843TIP3 OH297633 8.126 9.609 9.018 0.0827 0.3093 -0.0380 10843TIP3 H197634 8.204 9.618 8.963 0.5384 -1.0237 0.3480 10843TIP3 H297635 8.053 9.627 8.959 0.6697 2.4321 -0.2069 10844TIP3 OH297636 3.053 3.590 3.138 -0.2940 -0.0878 -0.5547 10844TIP3 H197637 3.107 3.654 3.091 0.8057 0.0197 0.7986 10844TIP3 H297638 3.060 3.510 3.087 0.2518 0.2326 -0.9851 10845TIP3 OH297639 5.282 0.626 2.205 -0.2197 -0.0656 0.0848 10845TIP3 H197640 5.251 0.696 2.147 -0.3100 -0.7536 -0.7212 10845TIP3 H297641 5.363 0.596 2.165 -0.3736 -0.6662 0.2193 10846TIP3 OH297642 9.207 12.183 4.278 0.4114 -0.1599 -0.7715 10846TIP3 H197643 9.216 12.092 4.307 -0.2031 -0.1932 -0.6805 10846TIP3 H297644 9.148 12.223 4.341 1.6686 0.6561 -0.0683 10847TIP3 OH297645 11.636 1.133 3.217 -0.2429 0.1809 -0.7916 10847TIP3 H197646 11.562 1.107 3.272 -0.3847 0.0842 -1.0253 10847TIP3 H297647 11.713 1.101 3.263 -0.4210 -0.8777 -1.1926 10848TIP3 OH297648 7.896 11.220 10.036 0.9799 -0.4898 0.0484 10848TIP3 H197649 7.897 11.176 9.951 3.8840 -1.7255 0.6014 10848TIP3 H297650 7.892 11.313 10.014 0.1917 -0.8057 -1.3377 10849TIP3 OH297651 9.357 1.047 13.702 -0.5441 -0.3035 0.0520 10849TIP3 H197652 9.421 0.999 13.754 -0.8785 -1.6576 -0.7372 10849TIP3 H297653 9.281 1.055 13.760 -0.2731 -0.2035 0.3955 10850TIP3 OH297654 1.485 10.760 3.348 0.4795 0.5045 -0.0589 10850TIP3 H197655 1.543 10.835 3.360 -1.3173 2.0222 -0.4084 10850TIP3 H297656 1.461 10.734 3.437 3.3496 -1.5980 0.2198 10851TIP3 OH297657 7.142 4.675 3.182 -0.6639 -0.2348 -0.0508 10851TIP3 H197658 7.198 4.716 3.248 0.4286 -1.6677 -0.0094 10851TIP3 H297659 7.096 4.606 3.229 -0.2804 -0.9205 -0.6537 10852TIP3 OH297660 11.967 2.410 3.460 0.6001 0.2092 0.2813 10852TIP3 H197661 11.995 2.320 3.441 0.0583 0.3010 -1.0464 10852TIP3 H297662 11.961 2.413 3.556 2.9413 -0.4523 0.5238 10853TIP3 OH297663 6.987 8.757 1.241 0.3948 0.0148 0.0906 10853TIP3 H197664 6.947 8.688 1.295 0.4094 0.3952 0.5948 10853TIP3 H297665 6.966 8.838 1.287 1.3816 0.2595 0.1290 10854TIP3 OH297666 6.151 5.745 2.278 0.3004 -0.1590 -0.1268 10854TIP3 H197667 6.142 5.694 2.197 1.2484 -1.0205 0.2805 10854TIP3 H297668 6.071 5.797 2.283 -1.0812 -2.1941 -0.1627 10855TIP3 OH297669 7.739 11.524 3.955 0.1073 0.0130 0.2014 10855TIP3 H197670 7.671 11.572 4.003 0.0385 -1.4531 1.6338 10855TIP3 H297671 7.713 11.533 3.863 -2.0119 -0.4353 0.7013 10856TIP3 OH297672 5.767 6.628 2.236 -0.0392 -0.3882 -0.0648 10856TIP3 H197673 5.853 6.590 2.216 -1.1830 -3.3944 0.2138 10856TIP3 H297674 5.705 6.576 2.184 -1.9479 -0.1817 1.8704 10857TIP3 OH297675 8.460 9.703 9.559 0.1366 -0.4507 0.4886 10857TIP3 H197676 8.472 9.789 9.599 -1.5848 0.0609 0.0024 10857TIP3 H297677 8.439 9.645 9.632 1.0217 -0.4217 0.7830 10858TIP3 OH297678 1.872 1.042 1.475 -0.2389 0.2246 -0.2035 10858TIP3 H197679 1.879 1.040 1.380 0.4823 -1.1071 -0.1497 10858TIP3 H297680 1.787 1.001 1.494 0.4692 -1.3224 -0.2331 10859TIP3 OH297681 11.663 6.484 4.550 -0.4617 0.2032 -0.1920 10859TIP3 H197682 11.573 6.468 4.524 0.1011 -2.1740 -0.8534 10859TIP3 H297683 11.668 6.456 4.642 -0.6621 1.5360 0.2483 10860TIP3 OH297684 8.340 6.888 2.301 -0.1816 -0.1235 0.2176 10860TIP3 H197685 8.350 6.944 2.378 -1.3496 1.9807 -1.0763 10860TIP3 H297686 8.248 6.862 2.302 0.0672 -1.0562 0.1255 10861TIP3 OH297687 5.186 2.711 4.371 -0.1531 1.2046 -0.4822 10861TIP3 H197688 5.240 2.785 4.399 2.2860 -0.6259 -0.0267 10861TIP3 H297689 5.096 2.742 4.382 0.7354 4.0838 -0.3544 10862TIP3 OH297690 6.754 6.174 11.088 0.7192 -0.0484 0.3282 10862TIP3 H197691 6.831 6.183 11.031 0.5673 -2.4441 -0.3568 10862TIP3 H297692 6.790 6.158 11.175 0.9599 0.7001 0.3753 10863TIP3 OH297693 2.476 11.354 9.228 0.1324 -0.2596 -0.0370 10863TIP3 H197694 2.561 11.312 9.243 1.4601 1.1863 -2.6602 10863TIP3 H297695 2.429 11.292 9.172 1.0746 0.4912 -1.7649 10864TIP3 OH297696 9.244 5.966 4.043 -0.3853 0.3418 0.2420 10864TIP3 H197697 9.302 6.022 3.990 -0.4876 -0.9980 -1.3845 10864TIP3 H297698 9.271 5.877 4.022 -0.3892 -0.2761 2.5797 10865TIP3 OH297699 6.723 7.675 0.241 -0.4171 0.0943 -0.1122 10865TIP3 H197700 6.724 7.770 0.251 -2.0664 0.0932 0.3775 10865TIP3 H297701 6.778 7.642 0.312 -1.0216 0.6262 0.6100 10866TIP3 OH297702 4.911 7.319 13.508 0.0216 -0.0131 -0.7991 10866TIP3 H197703 4.904 7.265 13.430 -1.1176 -0.0577 -0.6798 10866TIP3 H297704 4.911 7.257 13.581 0.8593 0.0414 -0.7311 10867TIP3 OH297705 4.407 7.715 11.791 0.3322 -0.2125 0.4332 10867TIP3 H197706 4.449 7.712 11.705 0.8972 0.8555 0.6619 10867TIP3 H297707 4.429 7.631 11.831 1.3191 -0.1096 0.1212 10868TIP3 OH297708 8.592 6.294 12.582 0.4909 -0.1869 0.1200 10868TIP3 H197709 8.544 6.290 12.500 0.1409 -0.6671 0.3445 10868TIP3 H297710 8.636 6.209 12.590 2.4879 0.6915 -0.7250 10869TIP3 OH297711 7.666 1.321 13.258 -0.2622 0.2099 0.2756 10869TIP3 H197712 7.592 1.371 13.293 -1.6162 -0.6036 -1.2701 10869TIP3 H297713 7.691 1.369 13.179 0.3278 0.0324 0.3554 10870TIP3 OH297714 9.905 1.257 4.037 0.1302 0.2297 0.4067 10870TIP3 H197715 9.864 1.236 3.953 -1.0134 -0.3334 1.0879 10870TIP3 H297716 9.858 1.204 4.101 2.0756 -0.6040 1.2127 10871TIP3 OH297717 2.818 9.378 3.726 0.1692 -0.4120 0.1868 10871TIP3 H197718 2.908 9.384 3.694 -0.0282 2.5607 -0.1653 10871TIP3 H297719 2.802 9.285 3.738 2.8482 -1.1134 -0.9907 10872TIP3 OH297720 11.277 3.908 5.324 0.1919 -0.0298 0.0249 10872TIP3 H197721 11.346 3.843 5.338 1.3493 1.1567 -0.0922 10872TIP3 H297722 11.254 3.900 5.232 0.8536 0.2246 -0.1654 10873TIP3 OH297723 3.975 0.792 11.227 -0.3647 -0.3237 -0.4534 10873TIP3 H197724 4.062 0.751 11.221 -0.5828 -1.2144 1.6966 10873TIP3 H297725 3.948 0.804 11.136 2.2882 0.6339 -1.2171 10874TIP3 OH297726 0.621 2.635 1.487 0.5376 0.0726 0.0070 10874TIP3 H197727 0.585 2.572 1.423 0.1917 0.4487 -0.1729 10874TIP3 H297728 0.678 2.582 1.542 -0.9422 -0.7404 0.8454 10875TIP3 OH297729 10.825 0.534 11.515 -0.2202 -0.1173 0.2104 10875TIP3 H197730 10.770 0.467 11.475 -0.7547 0.2887 0.2659 10875TIP3 H297731 10.908 0.489 11.533 -0.4392 -0.6572 -0.1157 10876TIP3 OH297732 6.201 9.863 3.509 -0.3053 -0.0586 0.4001 10876TIP3 H197733 6.167 9.854 3.598 -0.3341 -1.4836 0.2702 10876TIP3 H297734 6.293 9.840 3.516 -0.2963 -0.1220 0.0672 10877TIP3 OH297735 7.143 1.050 2.427 0.2451 -0.0695 -0.2471 10877TIP3 H197736 7.094 1.095 2.358 0.1837 -1.2345 -0.9936 10877TIP3 H297737 7.221 1.104 2.441 -0.5704 1.0671 -0.0207 10878TIP3 OH297738 8.678 3.609 0.513 -0.2266 -0.9200 -0.2186 10878TIP3 H197739 8.765 3.646 0.528 -1.3673 2.0169 -0.0651 10878TIP3 H297740 8.641 3.664 0.445 -2.4646 -1.1888 0.7081 10879TIP3 OH297741 11.497 3.400 4.381 -0.1770 1.0094 0.4152 10879TIP3 H197742 11.582 3.421 4.341 -0.1442 2.0959 1.0072 10879TIP3 H297743 11.459 3.486 4.400 -0.6937 0.5138 1.6438 10880TIP3 OH297744 10.549 2.843 9.695 -0.6829 -0.2605 -0.4834 10880TIP3 H197745 10.536 2.930 9.734 -1.1007 -0.2077 -0.7326 10880TIP3 H297746 10.467 2.797 9.714 1.0866 -2.2064 3.6821 10881TIP3 OH297747 4.960 7.543 2.519 0.3545 1.1213 0.3628 10881TIP3 H197748 4.986 7.569 2.431 -1.7516 -2.0033 -1.4318 10881TIP3 H297749 4.879 7.591 2.536 0.3910 1.2142 0.2708 10882TIP3 OH297750 8.198 8.714 10.411 0.6798 0.3304 0.5816 10882TIP3 H197751 8.110 8.714 10.373 1.0264 1.8881 -0.3037 10882TIP3 H297752 8.221 8.621 10.418 -0.0092 -0.0573 -1.6279 10883TIP3 OH297753 5.501 9.084 4.427 0.5347 -0.0899 -0.4222 10883TIP3 H197754 5.585 9.114 4.392 0.7191 2.3185 1.7128 10883TIP3 H297755 5.519 9.064 4.519 -1.0429 -0.4610 -0.1544 10884TIP3 OH297756 11.136 6.438 4.251 -0.0566 0.1042 -0.2382 10884TIP3 H197757 11.185 6.373 4.301 0.9729 0.5004 -0.7089 10884TIP3 H297758 11.168 6.429 4.161 -3.2260 -1.9338 -1.3464 10885TIP3 OH297759 2.307 11.023 0.836 -0.3912 0.5296 -0.4772 10885TIP3 H197760 2.346 11.102 0.797 0.4725 0.1483 -0.3854 10885TIP3 H297761 2.259 11.056 0.912 1.6694 0.7366 0.7806 10886TIP3 OH297762 1.976 5.903 0.849 -0.6476 -0.4164 -0.2521 10886TIP3 H197763 2.013 5.954 0.921 -1.4304 -0.0094 -0.1266 10886TIP3 H297764 1.898 5.952 0.822 0.2749 0.1022 -2.1719 10887TIP3 OH297765 1.132 8.589 4.808 0.2631 -0.2258 0.0733 10887TIP3 H197766 1.177 8.563 4.889 0.1536 1.3199 0.6565 10887TIP3 H297767 1.065 8.651 4.836 0.7020 0.9213 -1.2716 10888TIP3 OH297768 3.049 7.616 12.475 -0.5780 -0.0928 0.7284 10888TIP3 H197769 3.012 7.694 12.435 1.2194 0.2651 -0.3495 10888TIP3 H297770 3.024 7.621 12.567 -2.4399 0.5215 0.2259 10889TIP3 OH297771 7.654 9.398 5.408 -0.0653 0.2782 -0.6547 10889TIP3 H197772 7.705 9.477 5.426 0.8599 -1.0248 3.5493 10889TIP3 H297773 7.563 9.427 5.406 0.1297 1.3867 2.3084 10890TIP3 OH297774 11.423 1.832 0.610 -0.5492 -0.0158 0.5870 10890TIP3 H197775 11.443 1.808 0.700 0.3853 0.3678 0.4921 10890TIP3 H297776 11.486 1.900 0.589 1.3742 -2.2549 -1.3997 10891TIP3 OH297777 7.458 10.637 9.110 0.0705 0.5320 -0.1735 10891TIP3 H197778 7.460 10.673 9.198 -1.2752 -1.1300 0.6060 10891TIP3 H297779 7.365 10.618 9.094 0.6255 -2.2211 -0.6045 10892TIP3 OH297780 0.458 1.445 2.678 -0.1175 0.5507 -0.0695 10892TIP3 H197781 0.499 1.381 2.619 -0.3192 -0.4855 0.8961 10892TIP3 H297782 0.425 1.393 2.751 -1.6680 1.5695 -0.0022 10893TIP3 OH297783 9.644 5.335 0.913 0.5303 -0.2553 -0.6106 10893TIP3 H197784 9.564 5.320 0.963 0.0416 -1.2660 -1.6383 10893TIP3 H297785 9.635 5.279 0.836 1.5725 0.7098 -1.4808 10894TIP3 OH297786 11.646 5.762 10.519 0.3952 -0.6810 -0.0771 10894TIP3 H197787 11.659 5.741 10.427 -0.9069 -0.7496 -0.2708 10894TIP3 H297788 11.714 5.826 10.539 1.4845 -1.5952 -0.7292 10895TIP3 OH297789 2.281 3.390 11.671 -0.1944 0.3583 -0.1957 10895TIP3 H197790 2.326 3.471 11.696 0.1829 -0.1001 0.6531 10895TIP3 H297791 2.241 3.359 11.752 0.4007 -0.7577 -0.3150 10896TIP3 OH297792 5.406 5.082 11.659 0.7940 -0.0819 0.2798 10896TIP3 H197793 5.403 4.988 11.642 2.8289 -0.2873 0.7842 10896TIP3 H297794 5.492 5.109 11.626 -0.4271 1.9866 -1.5012 10897TIP3 OH297795 3.394 0.633 13.863 -0.1480 0.3143 -0.5211 10897TIP3 H197796 3.453 0.570 13.821 0.2092 0.2903 0.0065 10897TIP3 H297797 3.432 0.646 13.950 -1.2748 -0.1822 0.0603 10898TIP3 OH297798 1.986 11.345 9.376 -0.5977 -0.6239 -0.5975 10898TIP3 H197799 2.026 11.335 9.290 -0.7769 1.2495 -0.9514 10898TIP3 H297800 1.907 11.396 9.359 0.9197 2.5144 0.9684 10899TIP3 OH297801 4.738 2.596 1.306 -0.1377 -0.1056 -0.1509 10899TIP3 H197802 4.657 2.560 1.270 -0.0231 0.3551 -0.8989 10899TIP3 H297803 4.808 2.555 1.255 0.1490 -1.0994 1.0223 10900TIP3 OH297804 6.124 11.697 13.620 0.1351 0.4101 -0.3761 10900TIP3 H197805 6.163 11.623 13.574 -1.0960 -0.0978 -0.6521 10900TIP3 H297806 6.143 11.682 13.712 -0.6125 -0.5690 -0.3761 10901TIP3 OH297807 9.582 10.023 12.112 -0.0961 0.1658 -0.1137 10901TIP3 H197808 9.505 9.968 12.102 -0.1835 -0.0793 1.5604 10901TIP3 H297809 9.647 9.967 12.153 0.4105 0.8217 0.0043 10902TIP3 OH297810 2.445 5.032 11.222 -0.1958 0.1058 -0.0211 10902TIP3 H197811 2.371 5.006 11.276 -1.3996 1.5588 -0.8759 10902TIP3 H297812 2.511 5.063 11.284 -0.5543 -0.6064 0.7287 10903TIP3 OH297813 9.969 11.158 9.704 0.1997 0.8748 -0.5155 10903TIP3 H197814 9.952 11.178 9.797 1.0781 -1.9263 0.3375 10903TIP3 H297815 10.063 11.141 9.700 0.5447 2.7806 -2.3741 10904TIP3 OH297816 5.880 11.570 9.515 -0.0099 0.9095 0.1458 10904TIP3 H197817 5.862 11.581 9.609 3.4215 -0.6130 1.1691 10904TIP3 H297818 5.913 11.656 9.488 -0.9162 1.3282 0.3232 10905TIP3 OH297819 7.749 9.949 4.536 0.6840 0.4951 -0.5250 10905TIP3 H197820 7.741 9.990 4.449 -0.2254 0.6242 -0.3931 10905TIP3 H297821 7.763 9.856 4.517 -0.7967 0.3000 -0.8323 10906TIP3 OH297822 12.172 11.687 13.287 -0.3575 0.0130 -0.0567 10906TIP3 H197823 12.097 11.632 13.307 -1.4424 0.3026 -2.8757 10906TIP3 H297824 12.150 11.772 13.325 -0.8502 -0.2441 0.2364 10907TIP3 OH297825 0.751 7.922 11.341 0.4240 -0.1652 1.2803 10907TIP3 H197826 0.718 7.952 11.256 0.9864 -1.4373 0.5787 10907TIP3 H297827 0.843 7.951 11.342 0.7530 -1.1689 0.9260 10908TIP3 OH297828 11.700 10.299 13.367 0.0555 0.3651 -0.4302 10908TIP3 H197829 11.669 10.387 13.388 2.1568 0.9478 0.5814 10908TIP3 H297830 11.718 10.301 13.273 -0.4381 0.8441 -0.5151 10909TIP3 OH297831 2.459 5.337 4.334 -0.2588 -0.2982 -0.6266 10909TIP3 H197832 2.436 5.260 4.386 0.0184 0.7226 1.1021 10909TIP3 H297833 2.376 5.385 4.325 0.3082 1.7624 2.8605 10910TIP3 OH297834 9.809 0.568 11.847 -0.0956 -0.2558 0.1804 10910TIP3 H197835 9.889 0.597 11.802 -0.0015 1.7632 1.5525 10910TIP3 H297836 9.835 0.558 11.939 -0.6616 -2.8202 0.1477 10911TIP3 OH297837 9.728 2.914 3.731 -0.1140 -0.2171 0.7857 10911TIP3 H197838 9.765 2.881 3.649 -3.4744 -0.4763 -0.8198 10911TIP3 H297839 9.713 2.836 3.783 -0.0128 -0.2937 0.7018 10912TIP3 OH297840 4.382 8.346 10.887 -0.7204 -0.1953 0.5013 10912TIP3 H197841 4.458 8.305 10.847 -1.5227 0.0459 -1.3878 10912TIP3 H297842 4.416 8.427 10.925 0.1558 -0.6467 0.7033 10913TIP3 OH297843 1.527 9.999 11.248 -0.7091 -0.1102 0.2502 10913TIP3 H197844 1.516 10.015 11.154 -1.3569 1.6988 0.5937 10913TIP3 H297845 1.479 9.918 11.264 0.8608 -1.4117 -1.2451 10914TIP3 OH297846 0.903 1.378 11.596 -0.3068 -0.3117 0.0683 10914TIP3 H197847 0.950 1.301 11.565 0.2064 -0.1002 0.2966 10914TIP3 H297848 0.928 1.387 11.687 0.1981 0.5166 -0.1334 10915TIP3 OH297849 0.820 5.524 3.669 0.3973 0.1960 -0.0858 10915TIP3 H197850 0.737 5.522 3.718 0.0315 0.5243 -0.6754 10915TIP3 H297851 0.800 5.478 3.588 0.6826 0.6158 -0.3949 10916TIP3 OH297852 11.972 6.087 2.730 0.0043 0.0753 -0.0936 10916TIP3 H197853 12.067 6.098 2.716 -0.1530 0.1687 -1.2134 10916TIP3 H297854 11.961 6.096 2.824 0.7178 3.2346 -0.1857 10917TIP3 OH297855 6.895 5.874 1.776 -0.4912 0.7486 0.6931 10917TIP3 H197856 6.987 5.890 1.793 -0.5265 1.2285 0.4262 10917TIP3 H297857 6.880 5.907 1.688 -0.8120 0.2486 0.5552 10918TIP3 OH297858 4.987 10.013 3.194 -0.2501 0.2367 -0.6439 10918TIP3 H197859 5.044 9.995 3.119 -0.4711 -0.2876 -0.6909 10918TIP3 H297860 5.038 10.073 3.249 0.5635 -0.6088 -0.4347 10919TIP3 OH297861 2.994 9.299 9.863 0.0854 0.0760 0.4665 10919TIP3 H197862 2.903 9.321 9.841 0.3300 1.3521 0.6707 10919TIP3 H297863 2.986 9.243 9.940 -0.5491 -0.2011 0.2110 10920TIP3 OH297864 9.370 8.661 3.640 0.1400 -0.4581 -0.4160 10920TIP3 H197865 9.351 8.569 3.621 -1.6241 -0.3239 0.4650 10920TIP3 H297866 9.294 8.691 3.690 1.5943 0.9342 1.0907 10921TIP3 OH297867 11.723 1.735 3.921 0.0916 -0.4067 0.5096 10921TIP3 H197868 11.715 1.645 3.953 1.7341 -0.4770 0.8521 10921TIP3 H297869 11.691 1.731 3.831 -0.8356 -1.0915 0.8491 10922TIP3 OH297870 9.915 3.076 10.309 -0.3788 -0.1418 -0.0170 10922TIP3 H197871 9.995 3.042 10.270 0.6447 0.6439 1.2855 10922TIP3 H297872 9.890 3.010 10.374 -0.6092 -0.2408 -0.2068 10923TIP3 OH297873 8.064 2.055 13.678 -0.3793 -1.0179 -0.7872 10923TIP3 H197874 8.003 2.090 13.613 1.8267 0.6113 -2.0773 10923TIP3 H297875 8.128 2.005 13.627 0.1687 -1.5459 0.3867 10924TIP3 OH297876 7.683 11.254 2.472 0.2744 0.3068 -0.1180 10924TIP3 H197877 7.620 11.224 2.407 -0.5390 -1.9621 1.5743 10924TIP3 H297878 7.767 11.219 2.442 0.5206 1.9581 -1.5199 10925TIP3 OH297879 9.342 4.778 3.685 -0.0039 -0.0858 -0.0957 10925TIP3 H197880 9.258 4.797 3.727 -0.0034 -0.6372 0.1552 10925TIP3 H297881 9.318 4.758 3.594 -0.0377 0.7524 -0.2861 10926TIP3 OH297882 6.409 9.991 0.428 -0.0424 0.2507 0.0834 10926TIP3 H197883 6.485 9.938 0.404 -0.2310 0.6112 -1.4163 10926TIP3 H297884 6.443 10.080 0.435 -0.3078 0.4127 -0.5873 10927TIP3 OH297885 10.196 4.294 12.418 -0.3755 -0.2763 -0.2548 10927TIP3 H197886 10.278 4.316 12.463 0.6747 -1.0530 -1.7033 10927TIP3 H297887 10.196 4.350 12.341 -2.5201 1.5791 0.9672 10928TIP3 OH297888 8.604 0.549 0.519 0.2074 -0.8587 -0.4799 10928TIP3 H197889 8.595 0.460 0.555 2.7579 -0.5742 1.1159 10928TIP3 H297890 8.687 0.548 0.472 0.0796 0.5796 -0.7808 10929TIP3 OH297891 1.341 3.360 8.791 0.7941 -0.0279 0.2290 10929TIP3 H197892 1.314 3.345 8.700 0.4870 -0.2429 0.3542 10929TIP3 H297893 1.425 3.315 8.799 1.0247 0.3379 -0.0619 10930TIP3 OH297894 11.911 10.958 10.593 0.7352 0.3910 0.2727 10930TIP3 H197895 11.829 10.913 10.574 0.3479 1.3035 -0.2468 10930TIP3 H297896 11.936 10.927 10.680 -0.6034 0.7638 0.8016 10931TIP3 OH297897 2.056 11.766 11.385 0.6388 0.0124 -0.3080 10931TIP3 H197898 1.984 11.725 11.433 -2.0592 -0.8537 -4.6054 10931TIP3 H297899 2.118 11.695 11.370 -0.7208 -0.9203 -1.8427 10932TIP3 OH297900 1.736 3.245 4.087 -0.3871 0.2201 0.2381 10932TIP3 H197901 1.703 3.271 4.000 -1.2480 -1.9642 -0.1712 10932TIP3 H297902 1.830 3.256 4.081 -0.6739 3.5420 0.3035 10933TIP3 OH297903 11.665 12.244 1.602 -0.1259 -0.2050 0.1813 10933TIP3 H197904 11.577 12.235 1.640 -0.5482 -0.0015 -0.7402 10933TIP3 H297905 11.657 0.053 1.538 0.5142 -0.7077 -0.4699 10934TIP3 OH297906 9.432 1.701 5.214 0.1872 -0.3272 0.3393 10934TIP3 H197907 9.509 1.663 5.256 -0.4786 0.0501 1.9780 10934TIP3 H297908 9.440 1.795 5.231 -0.1388 -0.1686 -0.3446 10935TIP3 OH297909 11.584 11.435 13.317 0.3696 0.2904 0.2932 10935TIP3 H197910 11.622 11.369 13.375 -0.2120 -0.2119 0.1175 10935TIP3 H297911 11.537 11.384 13.251 1.4487 0.8393 -0.9345 10936TIP3 OH297912 4.456 1.037 12.248 -0.2000 0.1708 0.1533 10936TIP3 H197913 4.459 0.983 12.169 -1.1356 0.9700 -0.4456 10936TIP3 H297914 4.372 1.016 12.288 -0.3391 0.7971 0.1931 10937TIP3 OH297915 2.468 7.910 13.479 0.4164 -0.1578 -0.8908 10937TIP3 H197916 2.486 7.846 13.410 0.1041 -1.0082 -0.1914 10937TIP3 H297917 2.376 7.896 13.502 0.0821 1.1413 -1.3329 10938TIP3 OH297918 6.140 9.419 1.131 0.3070 -0.1942 -0.6076 10938TIP3 H197919 6.160 9.477 1.204 0.2887 1.4861 -1.8775 10938TIP3 H297920 6.221 9.418 1.079 0.0726 -0.7360 -0.9646 10939TIP3 OH297921 7.108 4.823 12.912 -0.4099 -0.1202 -0.0382 10939TIP3 H197922 7.021 4.862 12.917 -0.7714 -0.4636 -2.4828 10939TIP3 H297923 7.121 4.784 12.999 -2.5775 0.1309 0.4730 10940TIP3 OH297924 5.735 10.670 2.322 0.3810 0.4161 -0.4751 10940TIP3 H197925 5.686 10.640 2.245 0.4633 1.6166 -1.0199 10940TIP3 H297926 5.739 10.765 2.312 -0.3189 0.6905 1.4572 10941TIP3 OH297927 2.188 0.169 10.848 0.1553 -0.1713 -0.8368 10941TIP3 H197928 2.123 0.168 10.778 -0.7531 -0.1013 -0.0192 10941TIP3 H297929 2.223 0.259 10.848 -0.1139 -0.0679 -0.9520 10942TIP3 OH297930 1.635 2.891 13.585 0.4877 0.4964 -0.8118 10942TIP3 H197931 1.718 2.844 13.576 1.2344 1.2812 1.1612 10942TIP3 H297932 1.585 2.839 13.647 -0.3257 0.2666 -1.6498 10943TIP3 OH297933 1.991 1.104 2.592 -0.5885 0.3726 -0.0300 10943TIP3 H197934 2.004 1.152 2.673 1.0773 0.6687 -0.4398 10943TIP3 H297935 1.963 1.171 2.529 -0.9438 0.3076 0.0542 10944TIP3 OH297936 8.974 8.442 14.118 0.3859 0.0658 0.0563 10944TIP3 H197937 8.990 8.461 14.211 1.1738 1.7673 -0.3881 10944TIP3 H297938 8.989 8.525 14.074 -0.0672 -0.6982 -1.6094 10945TIP3 OH297939 5.508 5.020 2.512 0.5452 0.0469 0.8172 10945TIP3 H197940 5.486 4.951 2.575 0.5781 -0.8442 -0.1099 10945TIP3 H297941 5.527 4.972 2.431 0.2955 1.1752 0.0744 10946TIP3 OH297942 3.613 0.495 13.137 0.2006 -0.4002 -0.3400 10946TIP3 H197943 3.545 0.542 13.089 -1.0710 -2.7385 -0.9905 10946TIP3 H297944 3.590 0.402 13.127 2.3415 -1.1835 1.1803 10947TIP3 OH297945 0.206 6.962 9.117 0.0641 0.1184 -0.1908 10947TIP3 H197946 0.173 6.894 9.058 -0.1892 0.3129 -0.2787 10947TIP3 H297947 0.242 7.029 9.059 -0.7899 0.6193 -0.1602 10948TIP3 OH297948 10.010 11.724 9.693 0.0447 -0.1762 0.2815 10948TIP3 H197949 9.941 11.782 9.725 0.2860 -0.6654 1.7974 10948TIP3 H297950 9.964 11.647 9.660 -0.2115 0.3295 -0.5730 10949TIP3 OH297951 9.937 12.247 0.923 0.2466 -0.3886 -0.6547 10949TIP3 H197952 9.984 12.164 0.925 1.1846 0.1218 -0.9944 10949TIP3 H297953 9.943 0.015 0.832 -0.0777 0.0532 -0.5393 10950TIP3 OH297954 8.454 11.301 4.843 0.0487 0.7162 -0.0870 10950TIP3 H197955 8.369 11.295 4.888 -0.3592 0.9110 -0.8091 10950TIP3 H297956 8.432 11.298 4.750 0.9655 -0.9026 -0.2845 10951TIP3 OH297957 11.152 0.958 11.399 0.0423 -0.5089 -0.0869 10951TIP3 H197958 11.138 0.964 11.493 -0.8408 -0.5444 -0.2049 10951TIP3 H297959 11.063 0.959 11.362 0.4025 0.3372 -0.9578 10952TIP3 OH297960 11.603 2.513 13.825 -0.6131 0.0792 -0.0226 10952TIP3 H197961 11.601 2.598 13.781 -0.8715 0.5869 0.9369 10952TIP3 H297962 11.692 2.481 13.813 -0.7329 0.1142 -1.0653 10953TIP3 OH297963 4.876 0.635 13.483 0.3969 0.5546 0.3914 10953TIP3 H197964 4.888 0.600 13.395 -0.3635 1.3833 -0.0635 10953TIP3 H297965 4.853 0.560 13.536 0.4283 0.1080 -0.2163 10954TIP3 OH297966 0.222 6.737 12.748 -0.0831 -0.5861 0.3182 10954TIP3 H197967 0.242 6.765 12.837 -1.4153 -1.6814 0.9919 10954TIP3 H297968 0.271 6.655 12.737 1.7412 0.5767 -0.7336 10955TIP3 OH297969 12.071 7.424 9.516 0.2694 -0.3576 0.1597 10955TIP3 H197970 12.075 7.501 9.459 -0.4398 -0.1341 0.3973 10955TIP3 H297971 11.986 7.432 9.561 0.1968 -1.2698 0.1985 10956TIP3 OH297972 1.774 4.754 13.230 -0.2465 -0.5105 0.2389 10956TIP3 H197973 1.694 4.759 13.177 -0.7797 -1.3595 0.9440 10956TIP3 H297974 1.822 4.834 13.208 -1.1606 -0.1187 -0.3972 10957TIP3 OH297975 10.978 6.760 3.550 0.2169 0.1628 0.7381 10957TIP3 H197976 11.071 6.772 3.530 0.2263 -1.6826 -0.5403 10957TIP3 H297977 10.976 6.706 3.629 0.2339 -0.1337 0.5356 10958TIP3 OH297978 12.236 1.076 10.275 0.3470 -0.4309 0.1814 10958TIP3 H197979 12.231 1.165 10.310 1.1158 0.5426 -1.9925 10958TIP3 H297980 12.156 1.033 10.307 -0.2452 1.1427 0.9468 10959TIP3 OH297981 3.187 1.361 12.992 0.0237 -0.2667 -0.3483 10959TIP3 H197982 3.256 1.418 12.960 1.6084 -1.5469 0.5806 10959TIP3 H297983 3.223 1.323 13.073 -2.4799 0.3639 1.1952 10960TIP3 OH297984 11.476 11.866 13.957 -0.2867 -0.4799 -0.1507 10960TIP3 H197985 11.516 11.912 13.883 0.2895 2.5158 1.8193 10960TIP3 H297986 11.548 11.816 13.995 -0.0745 -0.4057 -0.4480 10961TIP3 OH297987 10.682 1.239 10.624 0.1055 -0.5998 0.1706 10961TIP3 H197988 10.607 1.296 10.605 0.3378 -0.6504 -0.9640 10961TIP3 H297989 10.671 1.215 10.716 -1.1936 -0.4894 0.0666 10962TIP3 OH297990 10.187 3.678 1.325 -0.2557 0.1261 -0.1439 10962TIP3 H197991 10.119 3.734 1.286 -2.5171 -1.9659 0.5103 10962TIP3 H297992 10.217 3.727 1.401 -2.3023 0.4519 0.5355 10963TIP3 OH297993 9.512 3.810 3.108 -0.1442 0.1702 -0.1621 10963TIP3 H197994 9.517 3.855 3.024 -0.0587 0.9193 0.2338 10963TIP3 H297995 9.600 3.777 3.124 -0.2485 -0.3018 -0.5371 10964TIP3 OH297996 7.799 9.102 4.526 -0.0079 -0.8654 -0.5993 10964TIP3 H197997 7.708 9.134 4.530 0.2234 -0.2521 -0.0625 10964TIP3 H297998 7.848 9.175 4.490 0.5106 -0.6313 0.5381 10965TIP3 OH297999 7.620 2.129 12.113 0.4222 1.1225 0.5844 10965TIP3 H198000 7.693 2.099 12.166 0.7528 1.1658 0.1563 10965TIP3 H298001 7.640 2.221 12.093 -0.3859 1.5335 1.5566 10966TIP3 OH298002 10.658 6.730 0.593 0.0913 -0.0675 -0.1784 10966TIP3 H198003 10.733 6.725 0.652 1.0520 -1.1766 -1.4593 10966TIP3 H298004 10.677 6.805 0.537 -0.9510 1.1543 1.0310 10967TIP3 OH298005 11.264 11.472 4.047 0.4403 -0.3400 -0.6921 10967TIP3 H198006 11.216 11.472 3.965 0.9039 -2.8807 -1.0239 10967TIP3 H298007 11.203 11.511 4.110 -0.4869 0.2227 -1.8920 10968TIP3 OH298008 2.491 7.230 12.016 -0.1208 0.0204 -0.4221 10968TIP3 H198009 2.463 7.139 12.026 0.0201 -0.0325 -0.4906 10968TIP3 H298010 2.571 7.236 12.069 -0.5262 0.2968 0.1619 10969TIP3 OH298011 2.093 4.185 4.172 0.3240 0.1214 -0.0508 10969TIP3 H198012 2.181 4.185 4.137 0.0689 -3.5992 -1.1185 10969TIP3 H298013 2.037 4.204 4.097 0.1014 -1.9523 -0.4937 10970TIP3 OH298014 0.373 4.570 11.364 0.5140 0.5396 -0.1352 10970TIP3 H198015 0.331 4.642 11.411 -1.6317 0.8531 -2.3055 10970TIP3 H298016 0.308 4.500 11.365 0.4265 0.5118 -2.3803 10971TIP3 OH298017 7.439 3.205 1.769 -0.2390 -0.6514 0.1641 10971TIP3 H198018 7.525 3.170 1.792 0.3887 -0.8113 -2.1767 10971TIP3 H298019 7.451 3.244 1.682 -2.1582 0.7769 0.4656 10972TIP3 OH298020 2.275 6.302 5.181 -0.1176 -0.1558 -0.1296 10972TIP3 H198021 2.341 6.360 5.142 -0.4925 -0.9172 -2.0461 10972TIP3 H298022 2.320 6.217 5.188 -0.2848 -0.1977 0.4735 10973TIP3 OH298023 7.497 1.162 12.615 -0.3701 -0.2308 -0.1198 10973TIP3 H198024 7.550 1.235 12.649 -0.0029 0.5450 -2.2003 10973TIP3 H298025 7.553 1.085 12.626 1.1413 0.5314 -1.9887 10974TIP3 OH298026 5.978 7.230 1.243 -0.2868 0.3934 0.4195 10974TIP3 H198027 6.048 7.296 1.250 -1.3046 1.4380 1.0593 10974TIP3 H298028 5.931 7.236 1.326 -0.8438 -0.6390 0.1895 10975TIP3 OH298029 2.716 1.006 12.458 0.1611 -0.4100 -0.0641 10975TIP3 H198030 2.676 1.092 12.450 -0.1447 -0.7553 -3.8497 10975TIP3 H298031 2.808 1.024 12.476 0.7353 0.9650 -3.6292 10976TIP3 OH298032 2.705 9.521 13.831 -0.1157 -0.2998 -0.8037 10976TIP3 H198033 2.761 9.591 13.799 1.6382 -0.7502 1.0960 10976TIP3 H298034 2.616 9.553 13.816 0.6112 2.5034 0.3222 10977TIP3 OH298035 9.187 6.086 1.374 -0.1021 -0.1070 -0.0928 10977TIP3 H198036 9.268 6.058 1.332 -0.6414 -0.5133 -0.8698 10977TIP3 H298037 9.123 6.019 1.352 -1.4136 1.6295 -1.9163 10978TIP3 OH298038 7.358 4.430 11.934 0.4243 0.1168 0.1360 10978TIP3 H198039 7.366 4.522 11.910 -0.8598 0.8637 2.2141 10978TIP3 H298040 7.305 4.431 12.014 1.5866 -2.3333 1.0363 10979TIP3 OH298041 3.012 10.333 0.327 -0.4039 0.2747 0.2713 10979TIP3 H198042 2.916 10.328 0.320 -0.3624 0.4388 -0.5208 10979TIP3 H298043 3.044 10.291 0.247 0.1947 0.1290 0.5805 10980TIP3 OH298044 7.314 11.741 11.581 0.2284 0.1374 0.3423 10980TIP3 H198045 7.223 11.770 11.578 -0.2213 -1.1103 1.1934 10980TIP3 H298046 7.320 11.687 11.659 1.0826 -1.7363 -0.9382 10981TIP3 OH298047 7.949 8.229 1.943 0.0101 -0.4862 0.1095 10981TIP3 H198048 7.980 8.283 2.015 -0.0198 -0.7570 0.3288 10981TIP3 H298049 7.973 8.139 1.968 -1.1520 -0.7317 0.4073 10982TIP3 OH298050 9.755 7.272 3.812 -0.3940 0.2542 0.4439 10982TIP3 H198051 9.744 7.177 3.803 -1.4881 0.5348 -1.5879 10982TIP3 H298052 9.849 7.286 3.804 -0.2521 -0.6243 0.4889 10983TIP3 OH298053 9.390 7.772 10.020 0.0835 -0.1137 0.2010 10983TIP3 H198054 9.471 7.757 10.068 1.0228 -1.2167 -1.5973 10983TIP3 H298055 9.419 7.803 9.934 -1.4130 -0.1301 -0.3355 10984TIP3 OH298056 11.960 11.017 9.208 -0.1424 0.3461 -0.5600 10984TIP3 H198057 12.016 10.943 9.229 1.3495 1.5214 -0.2317 10984TIP3 H298058 11.981 11.083 9.274 1.6871 2.6223 -3.2085 10985TIP3 OH298059 8.731 8.617 14.100 -0.1872 -0.0605 0.8868 10985TIP3 H198060 8.737 8.526 14.072 -0.4436 -0.0904 0.9220 10985TIP3 H298061 8.730 8.614 14.196 -2.6953 -0.2265 0.9242 10986TIP3 OH298062 6.280 8.583 2.498 0.2102 0.1524 0.9332 10986TIP3 H198063 6.356 8.566 2.443 0.7883 1.6378 1.2123 10986TIP3 H298064 6.229 8.647 2.449 -0.9936 -0.9870 0.6546 10987TIP3 OH298065 7.120 4.193 0.196 -0.2881 -0.6598 -0.2879 10987TIP3 H198066 7.026 4.200 0.181 -0.2220 0.5517 -0.2273 10987TIP3 H298067 7.151 4.137 0.124 -0.6812 1.1645 -1.9663 10988TIP3 OH298068 3.142 10.231 1.570 0.0938 0.2589 0.2452 10988TIP3 H198069 3.060 10.275 1.591 0.5269 1.0661 0.3054 10988TIP3 H298070 3.203 10.303 1.550 1.0325 -0.2603 1.1142 10989TIP3 OH298071 5.650 1.686 11.182 0.3801 1.1881 0.3911 10989TIP3 H198072 5.648 1.616 11.117 -0.2063 -0.9109 2.5661 10989TIP3 H298073 5.561 1.721 11.182 0.2542 0.8680 0.4298 10990TIP3 OH298074 1.413 0.157 1.607 0.3240 0.2828 0.1905 10990TIP3 H198075 1.330 0.110 1.603 0.3261 0.3553 -0.8197 10990TIP3 H298076 1.432 0.182 1.517 2.5395 -1.6604 0.0224 10991TIP3 OH298077 10.014 11.096 0.779 0.0838 -0.7110 0.0969 10991TIP3 H198078 9.989 11.185 0.803 -0.8786 -1.4274 1.9246 10991TIP3 H298079 10.070 11.067 0.851 1.4485 -1.1713 -1.1126 10992TIP3 OH298080 4.332 10.112 2.701 -0.0475 0.4718 0.0096 10992TIP3 H198081 4.381 10.135 2.781 1.1243 1.1208 -0.8658 10992TIP3 H298082 4.383 10.150 2.630 -1.6155 0.7691 -0.9942 10993TIP3 OH298083 7.705 8.044 9.898 0.4602 0.1584 -0.1921 10993TIP3 H198084 7.793 8.054 9.861 -0.2132 0.0138 -1.9374 10993TIP3 H298085 7.694 8.121 9.953 1.2971 0.7274 -0.7828 10994TIP3 OH298086 1.167 0.236 12.607 0.3025 0.2940 -0.5785 10994TIP3 H198087 1.254 0.196 12.610 0.4771 0.6679 -0.5498 10994TIP3 H298088 1.154 0.260 12.516 2.0416 4.0959 -0.0193 10995TIP3 OH298089 7.249 8.998 0.021 -0.3336 -0.8103 0.2448 10995TIP3 H198090 7.338 8.993 14.220 -0.4165 -0.2410 -0.0621 10995TIP3 H298091 7.192 8.983 14.178 -0.5075 -0.3148 0.2719 10996TIP3 OH298092 10.565 11.700 4.862 -0.4524 -0.8403 -0.2572 10996TIP3 H198093 10.520 11.673 4.782 0.1086 -0.1276 -0.8212 10996TIP3 H298094 10.556 11.625 4.921 -2.2158 -0.7898 -0.4121 10997TIP3 OH298095 11.484 0.634 0.003 0.4702 -0.2705 -0.1691 10997TIP3 H198096 11.401 0.609 0.044 1.0268 0.1283 1.2903 10997TIP3 H298097 11.465 0.718 14.194 0.3258 0.2601 0.9059 10998TIP3 OH298098 9.893 6.701 10.334 0.2269 0.3863 -0.1174 10998TIP3 H198099 9.970 6.725 10.283 0.7679 -0.2343 0.3953 10998TIP3 H298100 9.907 6.742 10.420 0.9258 -1.2589 0.6062 10999TIP3 OH298101 0.567 0.545 1.007 0.0576 -0.3676 -0.3867 10999TIP3 H198102 0.473 0.561 1.014 -0.3341 -2.7269 1.0222 10999TIP3 H298103 0.605 0.594 1.080 -0.2306 -0.2703 -0.3012 11000TIP3 OH298104 1.285 10.834 9.353 0.1375 0.3050 0.0496 11000TIP3 H198105 1.310 10.923 9.328 -1.1487 0.5012 -0.6704 11000TIP3 H298106 1.298 10.830 9.447 2.2374 0.5511 -0.1862 11001TIP3 OH298107 2.717 0.794 1.360 -0.0051 -0.1290 -0.0042 11001TIP3 H198108 2.733 0.783 1.454 -1.3305 1.5226 0.4626 11001TIP3 H298109 2.727 0.888 1.345 0.9175 -0.4684 -1.6888 11002TIP3 OH298110 3.914 10.139 11.218 0.6240 1.0231 -0.2821 11002TIP3 H198111 3.959 10.087 11.151 -1.3619 -1.0959 -0.0816 11002TIP3 H298112 3.920 10.086 11.298 -1.2553 1.1706 -0.0057 11003TIP3 OH298113 6.734 8.313 4.762 0.3523 0.4620 0.3560 11003TIP3 H198114 6.655 8.312 4.708 -0.7009 -1.5172 1.7861 11003TIP3 H298115 6.704 8.344 4.848 1.8716 2.9977 0.0885 11004TIP3 OH298116 8.466 8.156 2.547 0.7467 -0.5426 0.7284 11004TIP3 H198117 8.385 8.172 2.500 0.9256 -3.4675 -0.7955 11004TIP3 H298118 8.438 8.129 2.635 0.2646 1.5216 1.2448 11005TIP3 OH298119 2.157 5.787 11.967 0.6731 -0.9763 -0.5306 11005TIP3 H198120 2.068 5.771 11.996 0.1892 -0.0624 -1.4222 11005TIP3 H298121 2.189 5.857 12.024 0.4968 -0.6833 -0.7901 11006TIP3 OH298122 11.654 10.950 10.444 0.0081 -0.0635 -0.1620 11006TIP3 H198123 11.676 10.939 10.351 -1.0078 -0.0853 -0.4030 11006TIP3 H298124 11.649 11.044 10.456 -1.4765 -0.0760 -0.5288 11007TIP3 OH298125 1.513 8.690 12.184 0.0283 -0.6041 0.2618 11007TIP3 H198126 1.478 8.756 12.124 1.8715 0.6774 0.5111 11007TIP3 H298127 1.551 8.623 12.127 0.1894 -0.2890 -0.0009 11008TIP3 OH298128 0.334 6.248 1.368 -0.5496 -0.0394 0.6817 11008TIP3 H198129 0.362 6.202 1.289 1.1567 2.0467 -0.0149 11008TIP3 H298130 0.353 6.187 1.439 0.8284 -0.7882 -0.2813 11009TIP3 OH298131 4.220 0.940 3.699 -0.1682 0.3515 0.6282 11009TIP3 H198132 4.181 0.903 3.779 -0.4971 0.6373 0.6017 11009TIP3 H298133 4.251 0.864 3.650 -1.4306 0.0567 0.2634 11010TIP3 OH298134 6.336 1.628 10.933 0.7561 0.4523 0.5836 11010TIP3 H198135 6.424 1.666 10.940 0.2046 2.3279 -1.4279 11010TIP3 H298136 6.306 1.654 10.846 -1.3234 -1.2363 0.7080 11011TIP3 OH298137 1.286 7.311 13.611 -0.7602 -0.6615 0.8125 11011TIP3 H198138 1.218 7.324 13.677 -0.9251 -0.4813 0.6088 11011TIP3 H298139 1.362 7.282 13.660 -1.3863 -2.2268 0.8932 11012TIP3 OH298140 10.745 6.141 1.920 0.0067 -0.1056 -0.3033 11012TIP3 H198141 10.741 6.103 1.833 0.0372 -1.6859 0.3554 11012TIP3 H298142 10.732 6.235 1.906 -0.5412 -0.3994 -1.9409 11013TIP3 OH298143 4.717 4.968 2.926 -0.4144 -0.3844 0.0022 11013TIP3 H198144 4.659 5.027 2.878 0.3503 -0.4399 -1.0211 11013TIP3 H298145 4.788 5.024 2.957 -0.6207 -0.4511 0.6155 11014TIP3 OH298146 7.490 5.231 13.326 -0.1553 0.2765 0.3706 11014TIP3 H198147 7.488 5.245 13.232 -1.0007 2.8932 0.6896 11014TIP3 H298148 7.568 5.178 13.341 -0.9402 -1.6851 -1.9085 11015TIP3 OH298149 9.283 8.914 3.524 0.2023 -0.0043 -0.8059 11015TIP3 H198150 9.327 8.829 3.528 -2.0772 -1.2623 -0.5725 11015TIP3 H298151 9.308 8.950 3.439 0.7602 -1.1800 -1.1588 11016TIP3 OH298152 1.365 4.543 1.429 0.0453 0.4732 0.0289 11016TIP3 H198153 1.410 4.487 1.492 -0.7873 1.6622 1.7943 11016TIP3 H298154 1.272 4.530 1.448 -0.2870 0.0029 -1.7817 11017TIP3 OH298155 2.040 1.897 5.899 -0.4909 0.1114 0.3360 11017TIP3 H198156 2.107 1.928 5.960 -0.8181 0.0111 0.7525 11017TIP3 H298157 1.971 1.963 5.903 -0.2402 0.4145 -0.3898 11018TIP3 OH298158 1.363 2.469 0.254 0.1600 0.2041 -0.1364 11018TIP3 H198159 1.299 2.398 0.248 0.6696 -0.2191 -0.8299 11018TIP3 H298160 1.375 2.484 0.348 -2.4303 1.6703 0.0367 11019TIP3 OH298161 8.207 3.137 1.989 0.5199 -0.1869 -0.6453 11019TIP3 H198162 8.288 3.140 1.938 1.4178 -0.4079 0.7030 11019TIP3 H298163 8.186 3.044 1.995 -0.3998 -0.0677 -1.8206 11020TIP3 OH298164 4.839 2.747 10.288 0.2542 -0.6384 -0.3683 11020TIP3 H198165 4.818 2.777 10.200 0.7637 -0.9763 -0.6106 11020TIP3 H298166 4.908 2.682 10.276 -2.3952 -3.7647 -0.1006 11021TIP3 OH298167 5.094 3.987 2.240 0.4179 0.0771 -0.3270 11021TIP3 H198168 5.114 4.074 2.204 -0.8120 1.0708 1.2154 11021TIP3 H298169 5.019 4.002 2.298 -1.6373 -2.5201 -2.0945 11022TIP3 OH298170 11.403 11.891 10.578 -0.2242 -0.5852 -0.8019 11022TIP3 H198171 11.495 11.864 10.571 -0.1981 -0.9295 0.5732 11022TIP3 H298172 11.353 11.810 10.567 -0.1339 -1.5151 3.7355 11023TIP3 OH298173 5.833 0.612 1.157 0.1010 -0.0826 0.1220 11023TIP3 H198174 5.924 0.585 1.147 0.1371 0.0194 0.1734 11023TIP3 H298175 5.837 0.707 1.159 0.0376 -0.0858 0.5420 11024TIP3 OH298176 4.158 2.847 4.958 -0.7648 -0.0205 -0.1608 11024TIP3 H198177 4.192 2.935 4.969 -0.7551 0.0010 -0.3690 11024TIP3 H298178 4.083 2.843 5.017 -0.4540 -0.0421 0.2382 11025TIP3 OH298179 1.122 5.106 1.101 0.3111 -0.8928 -0.2419 11025TIP3 H198180 1.029 5.104 1.124 -0.6695 1.2409 -3.3732 11025TIP3 H298181 1.138 5.024 1.056 -0.3141 -0.8746 -0.5041 11026TIP3 OH298182 11.528 2.082 10.367 0.2098 -0.0230 -0.3897 11026TIP3 H198183 11.620 2.074 10.391 0.2386 -1.6095 -0.9394 11026TIP3 H298184 11.482 2.023 10.427 -0.5908 1.4253 0.4894 11027TIP3 OH298185 3.759 1.172 12.864 -0.4234 0.0338 -0.0500 11027TIP3 H198186 3.783 1.264 12.879 -0.3034 -0.0149 0.0605 11027TIP3 H298187 3.823 1.123 12.916 -1.0174 -0.0807 0.5881 11028TIP3 OH298188 2.867 5.328 10.043 0.3872 -0.4416 -0.1559 11028TIP3 H198189 2.821 5.406 10.010 1.1902 0.1741 0.1708 11028TIP3 H298190 2.960 5.349 10.035 0.6240 -0.5980 1.7240 11029TIP3 OH298191 6.331 9.554 13.102 -0.3452 0.1102 -0.0779 11029TIP3 H198192 6.376 9.615 13.161 0.4186 -0.7462 0.2533 11029TIP3 H298193 6.240 9.583 13.102 -0.2937 0.3331 1.2705 11030TIP3 OH298194 2.780 4.268 13.929 -0.2928 0.5650 0.1355 11030TIP3 H198195 2.769 4.198 13.995 -1.8155 1.5686 1.0041 11030TIP3 H298196 2.810 4.222 13.851 -0.0934 -0.9096 1.0290 11031TIP3 OH298197 12.118 5.329 12.910 -0.5276 -0.2638 0.4659 11031TIP3 H198198 12.156 5.364 12.991 -1.2017 -0.5516 0.9190 11031TIP3 H298199 12.186 5.270 12.876 -0.6775 -1.0367 1.4424 11032TIP3 OH298200 4.605 0.776 4.285 0.2474 -0.1528 -0.1951 11032TIP3 H198201 4.571 0.702 4.235 -0.0210 -1.7656 2.2012 11032TIP3 H298202 4.698 0.781 4.261 0.1304 -0.8929 -0.8340 11033TIP3 OH298203 3.752 7.014 5.534 0.3757 0.7378 -0.1211 11033TIP3 H198204 3.791 7.101 5.529 -0.2295 1.0962 1.0651 11033TIP3 H298205 3.777 6.981 5.620 1.1800 -0.5632 -0.8241 11034TIP3 OH298206 5.164 0.263 1.529 0.1990 0.6950 0.1820 11034TIP3 H198207 5.113 0.214 1.464 1.9758 -0.0538 -0.7069 11034TIP3 H298208 5.106 0.268 1.605 -0.4593 -1.9620 -0.0165 11035TIP3 OH298209 2.841 2.296 11.568 0.1224 -0.6963 -0.1425 11035TIP3 H198210 2.884 2.248 11.498 -1.6937 -1.1721 -1.0100 11035TIP3 H298211 2.777 2.234 11.604 -2.1325 0.8736 -1.1471 11036TIP3 OH298212 1.365 6.960 11.953 -0.5217 -0.6298 0.0586 11036TIP3 H198213 1.345 6.929 11.865 -1.3221 -2.7790 0.9452 11036TIP3 H298214 1.447 6.917 11.976 0.6681 1.3398 -0.2625 11037TIP3 OH298215 8.935 10.961 10.543 -0.5841 -0.1147 -0.0264 11037TIP3 H198216 8.883 10.880 10.544 0.7600 -1.0282 -1.0815 11037TIP3 H298217 8.979 10.963 10.628 -1.4268 0.0919 0.4263 11038TIP3 OH298218 10.847 1.344 12.383 -0.1734 -0.0155 -0.0729 11038TIP3 H198219 10.862 1.313 12.294 1.0923 -0.5356 0.3076 11038TIP3 H298220 10.929 1.326 12.429 -1.7388 -2.6621 2.0223 11039TIP3 OH298221 5.712 5.162 9.780 0.5110 0.2827 0.0094 11039TIP3 H198222 5.744 5.076 9.755 -1.3584 -0.6283 0.5917 11039TIP3 H298223 5.712 5.213 9.699 -0.3065 -0.9219 -0.7760 11040TIP3 OH298224 10.421 11.133 11.082 0.5063 -0.4234 -0.1307 11040TIP3 H198225 10.441 11.129 10.988 -1.6611 -1.0878 -0.6191 11040TIP3 H298226 10.419 11.226 11.102 0.3859 -0.2507 -0.8976 11041TIP3 OH298227 12.077 7.866 5.156 0.0329 0.5523 -0.1287 11041TIP3 H198228 12.006 7.920 5.119 0.1486 1.1919 0.5739 11041TIP3 H298229 12.155 7.921 5.150 0.4152 -0.0225 -0.5728 11042TIP3 OH298230 11.675 1.995 5.024 1.3047 0.0252 0.1453 11042TIP3 H198231 11.637 1.926 5.079 -0.4627 2.4615 2.1824 11042TIP3 H298232 11.725 2.049 5.084 -0.0749 2.3528 -0.6629 11043TIP3 OH298233 3.151 10.305 3.534 0.1280 0.2724 0.2831 11043TIP3 H198234 3.224 10.358 3.502 0.6408 -0.3322 0.4384 11043TIP3 H298235 3.192 10.229 3.575 -0.6020 -0.4078 -0.2149 11044TIP3 OH298236 9.581 10.559 11.315 0.5517 0.8442 -0.0631 11044TIP3 H198237 9.599 10.476 11.270 1.8039 0.9513 0.2129 11044TIP3 H298238 9.492 10.582 11.287 0.6452 0.0263 -1.0970 11045TIP3 OH298239 3.470 9.228 3.996 0.0555 -0.6406 -0.0744 11045TIP3 H198240 3.431 9.169 3.932 -0.9114 0.4941 -0.5792 11045TIP3 H298241 3.556 9.249 3.959 -0.5678 0.1598 -1.1589 11046TIP3 OH298242 7.678 2.685 11.145 0.0522 -0.2076 -0.0034 11046TIP3 H198243 7.614 2.716 11.081 -0.3307 -0.4567 0.2517 11046TIP3 H298244 7.626 2.637 11.210 0.4716 -0.2343 0.3216 11047TIP3 OH298245 8.938 9.673 13.870 -0.4259 -0.0302 0.7058 11047TIP3 H198246 8.908 9.614 13.938 -1.6177 -1.0810 -0.6562 11047TIP3 H298247 8.938 9.620 13.790 -2.2097 1.9375 -0.7232 11048TIP3 OH298248 0.839 1.504 4.553 0.0596 -0.1641 0.4276 11048TIP3 H198249 0.852 1.445 4.479 -1.0297 0.1425 -0.0305 11048TIP3 H298250 0.773 1.460 4.607 1.4357 -0.7816 1.6679 11049TIP3 OH298251 7.049 0.397 4.387 -0.2193 -0.7893 0.2343 11049TIP3 H198252 7.121 0.428 4.333 1.1742 -1.6073 1.5484 11049TIP3 H298253 7.013 0.476 4.427 0.5104 -0.4487 0.2244 11050TIP3 OH298254 0.133 7.725 10.718 -0.2767 -0.6850 0.3449 11050TIP3 H198255 0.061 7.737 10.656 -0.0589 0.0961 0.2358 11050TIP3 H298256 0.095 7.743 10.804 -0.4563 -1.2874 0.3989 11051TIP3 OH298257 8.330 8.924 12.687 0.5047 -0.2607 -0.0782 11051TIP3 H198258 8.296 8.858 12.626 0.6042 0.2918 -0.7465 11051TIP3 H298259 8.251 8.964 12.724 0.4275 -1.6498 1.3575 11052TIP3 OH298260 3.227 0.656 13.423 0.3154 -0.5117 -0.4249 11052TIP3 H198261 3.184 0.687 13.343 0.3334 -1.6632 -0.9081 11052TIP3 H298262 3.231 0.561 13.412 2.7315 -0.4883 -0.2763 11053TIP3 OH298263 10.321 6.862 1.246 -0.0607 -0.4938 0.1060 11053TIP3 H198264 10.288 6.813 1.170 -1.2246 -0.1434 0.3674 11053TIP3 H298265 10.252 6.854 1.311 -1.5480 3.5275 -0.6755 11054TIP3 OH298266 7.421 3.651 9.097 0.0119 0.4153 -0.2247 11054TIP3 H198267 7.455 3.570 9.134 0.3015 -0.4783 -2.3208 11054TIP3 H298268 7.331 3.656 9.128 -0.3866 -1.3496 -0.9995 11055TIP3 OH298269 4.882 6.114 10.932 0.3328 -0.1206 -0.2262 11055TIP3 H198270 4.957 6.171 10.914 -0.6204 1.2582 0.0564 11055TIP3 H298271 4.860 6.075 10.847 1.6651 -0.9532 -0.2221 11056TIP3 OH298272 11.668 8.445 4.551 -0.3750 0.2640 -0.6617 11056TIP3 H198273 11.621 8.430 4.633 1.2964 0.2125 0.3501 11056TIP3 H298274 11.720 8.524 4.568 -0.7020 0.7857 -2.0095 11057TIP3 OH298275 5.840 3.626 11.361 0.1248 0.1481 0.1717 11057TIP3 H198276 5.819 3.700 11.418 0.4523 -0.0797 0.5912 11057TIP3 H298277 5.774 3.630 11.292 -2.0386 -1.1715 2.0186 11058TIP3 OH298278 12.046 9.507 12.357 -0.0031 0.0876 -0.1403 11058TIP3 H198279 11.962 9.461 12.350 -0.2983 0.4982 0.5963 11058TIP3 H298280 12.087 9.470 12.434 -0.2573 1.0586 0.4803 11059TIP3 OH298281 1.597 3.591 10.188 -0.5381 -0.3800 0.0611 11059TIP3 H198282 1.653 3.662 10.158 -1.7557 1.1552 1.3048 11059TIP3 H298283 1.617 3.581 10.281 -2.0583 -0.0271 0.4487 11060TIP3 OH298284 6.879 12.244 3.450 0.3981 0.7096 0.0615 11060TIP3 H198285 6.945 12.223 3.516 0.8430 1.8757 -0.0045 11060TIP3 H298286 6.855 12.158 3.413 -0.4212 -0.0550 2.2279 11061TIP3 OH298287 3.761 10.388 3.255 0.1399 -0.4008 -0.2835 11061TIP3 H198288 3.729 10.352 3.173 -1.5918 -3.9049 1.6998 11061TIP3 H298289 3.853 10.363 3.259 0.5290 0.7318 -1.5421 11062TIP3 OH298290 9.003 5.529 10.541 0.0137 -0.0056 -0.0590 11062TIP3 H198291 8.953 5.505 10.463 -0.2702 -0.1331 0.1595 11062TIP3 H298292 9.089 5.488 10.528 -0.3678 -0.9070 0.1767 11063TIP3 OH298293 8.012 10.919 12.624 0.1361 0.1353 0.7388 11063TIP3 H198294 8.015 10.833 12.665 1.3511 0.7283 1.9960 11063TIP3 H298295 8.100 10.955 12.638 -0.1825 1.3592 -0.2425 11064TIP3 OH298296 10.902 10.240 11.740 0.2635 -0.1580 -0.2095 11064TIP3 H198297 10.946 10.322 11.720 -0.3176 -0.1600 -1.6385 11064TIP3 H298298 10.889 10.241 11.834 2.0538 0.4710 0.0656 11065TIP3 OH298299 4.056 11.734 2.489 -0.1519 -0.3360 0.6524 11065TIP3 H198300 3.976 11.770 2.450 -1.2545 -2.2509 1.0074 11065TIP3 H298301 4.099 11.688 2.417 0.3850 0.2776 0.5766 11066TIP3 OH298302 11.362 9.719 3.057 0.6748 -0.0199 -0.0483 11066TIP3 H198303 11.296 9.679 2.999 0.4961 -0.7534 0.6324 11066TIP3 H298304 11.403 9.644 3.100 -0.8014 0.5160 2.5192 11067TIP3 OH298305 7.352 3.388 4.601 -0.6470 -0.2921 0.3072 11067TIP3 H198306 7.346 3.421 4.512 -0.6725 1.2221 0.8425 11067TIP3 H298307 7.425 3.435 4.640 1.6925 -3.4120 0.1353 11068TIP3 OH298308 4.730 10.447 1.278 0.2634 0.7818 0.4739 11068TIP3 H198309 4.793 10.515 1.304 -0.1793 1.1588 0.5647 11068TIP3 H298310 4.751 10.431 1.186 0.6881 0.6906 0.5814 11069TIP3 OH298311 11.162 7.001 4.391 -0.6047 -0.2208 0.6274 11069TIP3 H198312 11.150 6.912 4.360 1.6482 -0.0306 -0.9563 11069TIP3 H298313 11.196 7.049 4.316 0.9705 1.2846 2.2081 11070TIP3 OH298314 3.561 10.837 1.303 -0.0002 -0.3287 -0.1308 11070TIP3 H198315 3.531 10.846 1.394 -0.3518 -0.0072 -0.2741 11070TIP3 H298316 3.574 10.927 1.274 -2.1263 -0.2807 -1.1299 11071TIP3 OH298317 5.242 4.047 9.443 -0.2508 0.2527 0.4587 11071TIP3 H198318 5.316 4.049 9.381 -0.7322 -0.5977 -0.1700 11071TIP3 H298319 5.282 4.024 9.527 0.0881 -1.5208 -0.1268 11072TIP3 OH298320 5.945 10.832 1.035 -0.0922 0.5850 -0.0225 11072TIP3 H198321 5.943 10.866 0.945 0.9835 0.1964 -0.2035 11072TIP3 H298322 5.868 10.872 1.077 -1.7696 -0.7215 -1.6537 11073TIP3 OH298323 10.352 11.106 12.140 0.3267 0.4096 0.4676 11073TIP3 H198324 10.385 11.040 12.078 -2.8102 -0.3086 -0.6180 11073TIP3 H298325 10.395 11.187 12.114 2.8237 -0.7831 0.5881 11074TIP3 OH298326 3.100 8.706 12.380 -0.1523 -0.3591 0.3389 11074TIP3 H198327 3.101 8.613 12.358 -2.0657 -0.2002 -0.5502 11074TIP3 H298328 3.180 8.718 12.432 0.8587 -2.1979 -0.6591 11075TIP3 OH298329 9.093 7.634 1.596 -0.0903 0.8831 0.2532 11075TIP3 H198330 9.088 7.622 1.691 -0.9047 -0.9693 0.0093 11075TIP3 H298331 9.029 7.702 1.577 -2.3139 -0.9508 0.7271 11076TIP3 OH298332 4.857 0.572 3.330 -0.1510 -0.4240 -0.6823 11076TIP3 H198333 4.929 0.627 3.360 -0.9693 0.6133 -0.5804 11076TIP3 H298334 4.779 0.627 3.337 -0.5719 -0.4104 -3.7461 11077TIP3 OH298335 4.918 8.441 2.239 -0.2503 -0.4136 0.2100 11077TIP3 H198336 4.897 8.441 2.146 -0.1998 -3.5625 0.0872 11077TIP3 H298337 4.836 8.465 2.282 -1.0651 -1.5893 -0.6153 11078TIP3 OH298338 0.989 4.364 12.434 0.5193 0.1209 -0.1846 11078TIP3 H198339 0.916 4.394 12.379 0.8642 0.1189 -0.6440 11078TIP3 H298340 0.964 4.390 12.523 -0.9974 -1.6384 -0.0235 11079TIP3 OH298341 3.697 2.232 11.527 0.0947 -0.3632 -0.2576 11079TIP3 H198342 3.713 2.317 11.565 0.2129 -0.5044 0.0065 11079TIP3 H298343 3.662 2.179 11.598 1.9178 -1.1332 0.1207 11080TIP3 OH298344 10.407 3.764 13.355 -0.2728 0.1357 0.0804 11080TIP3 H198345 10.463 3.720 13.419 -0.9360 -1.2642 -0.2709 11080TIP3 H298346 10.349 3.695 13.322 -0.4034 0.9746 -1.5395 11081TIP3 OH298347 6.145 2.497 12.657 -0.3206 0.2135 -0.1466 11081TIP3 H198348 6.163 2.438 12.583 0.6600 -0.7859 0.8489 11081TIP3 H298349 6.084 2.448 12.712 -0.1533 0.4831 0.2773 11082TIP3 OH298350 8.520 7.910 0.410 0.4533 0.0767 -0.1744 11082TIP3 H198351 8.492 7.977 0.348 1.5796 0.3496 -0.3985 11082TIP3 H298352 8.473 7.831 0.383 -2.2086 1.1041 1.0959 11083TIP3 OH298353 0.637 4.686 9.117 0.3264 0.3196 0.0371 11083TIP3 H198354 0.574 4.633 9.069 -2.2199 -0.8320 4.0919 11083TIP3 H298355 0.623 4.775 9.086 -3.2517 0.0620 0.4982 11084TIP3 OH298356 10.900 5.633 13.254 -0.3617 -0.0222 -0.6811 11084TIP3 H198357 10.936 5.636 13.343 -1.1344 0.2902 -0.3638 11084TIP3 H298358 10.956 5.690 13.203 -0.1140 0.0639 -0.3134 11085TIP3 OH298359 0.137 5.972 12.110 0.1864 -0.2544 0.0206 11085TIP3 H198360 0.174 5.999 12.026 -0.9127 -1.0769 -0.7524 11085TIP3 H298361 0.213 5.941 12.160 0.6438 -1.5284 -1.3627 11086TIP3 OH298362 8.580 8.348 3.157 0.4704 -0.2066 -0.3375 11086TIP3 H198363 8.509 8.411 3.144 0.5896 -0.1386 -0.6806 11086TIP3 H298364 8.550 8.268 3.113 0.5113 -0.2459 -0.2945 11087TIP3 OH298365 11.135 10.662 14.231 -0.1933 -0.4468 0.3546 11087TIP3 H198366 11.063 10.670 14.169 -0.5860 -0.8362 0.7597 11087TIP3 H298367 11.102 10.604 0.066 0.9662 -1.7293 -0.1356 11088TIP3 OH298368 7.355 7.214 4.284 0.2660 0.1687 0.8312 11088TIP3 H198369 7.268 7.250 4.300 1.4594 3.0901 1.2719 11088TIP3 H298370 7.411 7.256 4.350 2.4561 0.3630 -1.0415 11089TIP3 OH298371 2.678 3.907 1.100 -0.2739 0.5592 0.3803 11089TIP3 H198372 2.607 3.958 1.140 -0.1708 0.7936 0.2643 11089TIP3 H298373 2.748 3.970 1.087 -0.7175 0.7385 -1.2486 11090TIP3 OH298374 9.780 9.848 12.193 0.0383 -0.0381 0.2795 11090TIP3 H198375 9.797 9.774 12.251 0.5128 0.1045 0.3299 11090TIP3 H298376 9.861 9.857 12.142 -0.6413 -0.6547 -0.9625 11091TIP3 OH298377 3.927 6.939 0.791 0.6061 -0.3619 -0.0540 11091TIP3 H198378 3.939 6.993 0.714 -2.0314 -0.3985 -0.5707 11091TIP3 H298379 3.906 6.852 0.756 -1.8450 -0.1039 0.5834 11092TIP3 OH298380 4.019 10.305 12.960 -0.0637 -0.9706 0.3542 11092TIP3 H198381 3.939 10.345 12.994 0.0179 0.7362 -1.3058 11092TIP3 H298382 3.992 10.220 12.925 -1.0428 -0.6402 0.2915 11093TIP3 OH298383 8.698 8.527 2.099 0.1921 0.2246 -0.2541 11093TIP3 H198384 8.604 8.529 2.114 0.2842 1.4042 0.3512 11093TIP3 H298385 8.708 8.529 2.004 -0.3830 -1.2960 -0.3715 11094TIP3 OH298386 10.382 11.514 2.327 0.0639 -0.1608 0.0722 11094TIP3 H198387 10.454 11.474 2.375 0.5347 1.0510 0.4249 11094TIP3 H298388 10.337 11.441 2.285 1.6914 -0.9187 -0.4278 11095TIP3 OH298389 1.128 1.751 13.317 -0.4386 0.2912 -0.4513 11095TIP3 H198390 1.206 1.776 13.267 0.1729 0.1398 0.4092 11095TIP3 H298391 1.055 1.772 13.258 0.2493 0.1895 -1.3747 11096TIP3 OH298392 5.037 0.891 2.630 -0.3225 0.0893 0.2370 11096TIP3 H198393 5.061 0.798 2.633 -0.7103 0.0029 0.6753 11096TIP3 H298394 5.074 0.922 2.547 -0.7084 -0.6027 -0.2041 11097TIP3 OH298395 6.912 6.899 11.656 -0.0634 -0.6759 0.7156 11097TIP3 H198396 6.932 6.918 11.564 2.1703 0.0133 1.2818 11097TIP3 H298397 6.828 6.942 11.671 0.6143 1.1967 -0.4380 11098TIP3 OH298398 1.840 0.087 1.411 -0.0763 -0.5890 0.2810 11098TIP3 H198399 1.771 0.115 1.351 -1.9784 -0.3432 2.4425 11098TIP3 H298400 1.911 0.058 1.354 -1.5342 0.1382 -2.0546 11099TIP3 OH298401 7.269 8.291 3.639 -0.0990 0.2386 -0.0680 11099TIP3 H198402 7.343 8.232 3.653 0.9944 0.9107 -2.5043 11099TIP3 H298403 7.208 8.242 3.584 -0.7559 0.2641 0.6101 11100TIP3 OH298404 0.301 2.774 9.405 -0.7579 -0.0974 -0.2817 11100TIP3 H198405 0.250 2.715 9.350 0.7675 -0.4307 -1.4125 11100TIP3 H298406 0.327 2.845 9.346 2.1903 -1.2100 -0.4853 11101TIP3 OH298407 10.592 8.640 1.325 -0.0838 -0.5688 -0.2339 11101TIP3 H198408 10.621 8.614 1.238 2.8395 0.2585 0.3533 11101TIP3 H298409 10.565 8.732 1.315 -2.8351 -1.3449 -0.7846 11102TIP3 OH298410 9.812 8.085 9.918 0.0559 -0.5272 0.5115 11102TIP3 H198411 9.765 8.108 9.998 -0.2528 1.0799 -0.1017 11102TIP3 H298412 9.896 8.131 9.926 -0.3439 0.4117 -0.4899 11103TIP3 OH298413 0.295 8.582 3.403 0.0694 -0.0093 -0.6416 11103TIP3 H198414 0.345 8.505 3.429 0.3492 0.8408 1.6341 11103TIP3 H298415 0.203 8.555 3.412 0.1476 -0.4729 -1.2028 11104TIP3 OH298416 12.252 2.579 10.285 -0.2628 -0.4707 0.0308 11104TIP3 H198417 0.059 2.512 10.280 0.4334 0.2133 0.1124 11104TIP3 H298418 12.194 2.560 10.211 0.6130 -0.4441 -0.6879 11105TIP3 OH298419 4.963 7.563 11.312 0.1309 0.1765 -0.0496 11105TIP3 H198420 4.991 7.531 11.226 -2.9629 0.2496 -1.2241 11105TIP3 H298421 5.039 7.611 11.345 1.6523 -0.3585 -2.4549 11106TIP3 OH298422 5.165 2.862 2.552 0.7080 -0.2981 -0.7539 11106TIP3 H198423 5.213 2.780 2.537 1.0620 -0.2166 -0.0896 11106TIP3 H298424 5.099 2.863 2.483 -0.7442 -2.2373 0.4794 11107TIP3 OH298425 7.138 0.414 12.921 -0.2720 -0.3249 -0.1289 11107TIP3 H198426 7.048 0.434 12.896 -0.2729 0.6656 0.5648 11107TIP3 H298427 7.150 0.461 13.004 1.8065 2.1656 -1.6598 11108TIP3 OH298428 9.852 9.950 8.689 -0.1379 -0.4193 -0.4979 11108TIP3 H198429 9.909 9.887 8.645 -1.0152 -0.9362 -0.9170 11108TIP3 H298430 9.874 10.034 8.650 1.2243 -0.4076 0.2403 11109TIP3 OH298431 8.806 4.045 3.505 0.3310 -0.0492 0.5796 11109TIP3 H198432 8.786 4.093 3.586 0.0417 -1.4979 1.3884 11109TIP3 H298433 8.747 4.084 3.440 -0.7128 -0.0483 1.4859 11110TIP3 OH298434 2.930 8.592 10.504 -0.0385 0.3936 -0.6340 11110TIP3 H198435 2.835 8.596 10.502 -0.0618 1.6059 1.0834 11110TIP3 H298436 2.959 8.673 10.461 0.1616 0.9628 0.5376 11111TIP3 OH298437 11.016 10.359 11.013 0.5885 -0.5639 -0.5295 11111TIP3 H198438 11.025 10.264 11.021 0.0629 -0.8497 -2.8534 11111TIP3 H298439 10.925 10.373 10.987 1.1638 0.3995 -2.1793 11112TIP3 OH298440 3.618 6.376 0.105 -0.2027 -0.5946 -0.2848 11112TIP3 H198441 3.647 6.286 0.086 -3.2551 -1.9097 0.7191 11112TIP3 H298442 3.523 6.373 0.094 -0.3560 2.6840 -0.6297 11113TIP3 OH298443 3.486 9.553 1.558 0.9814 0.0474 -0.4803 11113TIP3 H198444 3.511 9.483 1.497 1.8103 -0.2949 0.2387 11113TIP3 H298445 3.542 9.540 1.634 1.1147 1.4732 -0.3064 11114TIP3 OH298446 11.113 1.329 12.689 -0.4782 -0.0979 -0.1483 11114TIP3 H198447 11.123 1.267 12.761 0.8197 -0.8254 -0.9028 11114TIP3 H298448 11.158 1.408 12.718 -1.5043 0.2593 0.5250 11115TIP3 OH298449 2.092 5.199 1.034 -0.3315 0.1079 -0.2966 11115TIP3 H198450 2.119 5.288 1.013 -1.0721 0.3295 -0.3396 11115TIP3 H298451 2.059 5.164 0.951 2.4742 -1.1776 -0.9787 11116TIP3 OH298452 9.481 9.104 1.856 0.4017 0.4380 0.1064 11116TIP3 H198453 9.507 9.018 1.824 2.1340 0.4688 1.3005 11116TIP3 H298454 9.492 9.163 1.782 -1.9236 -0.4827 -1.0824 11117TIP3 OH298455 10.484 9.183 11.853 -0.3783 -0.3228 0.1345 11117TIP3 H198456 10.514 9.095 11.876 1.4324 0.1042 -0.4692 11117TIP3 H298457 10.525 9.202 11.769 -3.1880 -0.0538 -1.2872 11118TIP3 OH298458 1.060 6.045 5.624 -0.0179 0.0319 -0.4485 11118TIP3 H198459 1.069 6.137 5.600 -0.1140 0.0622 -0.3701 11118TIP3 H298460 1.010 6.047 5.706 2.4091 0.0968 1.1233 11119TIP3 OH298461 4.989 7.697 3.623 0.3090 0.0123 0.1911 11119TIP3 H198462 4.952 7.772 3.669 -2.4793 0.8458 -3.0009 11119TIP3 H298463 5.071 7.729 3.586 0.8299 0.3807 1.6167 11120TIP3 OH298464 12.074 5.448 4.841 -0.1328 -0.0220 -0.7634 11120TIP3 H198465 12.051 5.499 4.919 1.7318 0.9019 -0.7735 11120TIP3 H298466 12.167 5.430 4.851 0.2715 0.5483 -3.0125 11121TIP3 OH298467 8.499 2.216 4.555 0.1047 -0.3389 -0.0787 11121TIP3 H198468 8.538 2.248 4.473 1.1981 0.8900 0.8727 11121TIP3 H298469 8.574 2.190 4.609 -0.2706 2.2707 1.8889 11122TIP3 OH298470 9.878 6.272 1.428 0.1499 0.3390 0.3480 11122TIP3 H198471 9.808 6.214 1.396 1.3497 -0.9690 -0.0141 11122TIP3 H298472 9.904 6.234 1.512 0.7945 0.4990 0.2234 11123TIP3 OH298473 1.346 4.478 10.780 0.2788 0.0170 -0.1534 11123TIP3 H198474 1.266 4.488 10.831 1.4010 1.9346 1.3747 11123TIP3 H298475 1.385 4.397 10.813 -0.6376 -0.5476 -0.4074 11124TIP3 OH298476 0.755 9.814 4.169 -0.2146 0.5238 0.0637 11124TIP3 H198477 0.741 9.769 4.086 1.9329 0.7349 -0.4663 11124TIP3 H298478 0.748 9.907 4.148 3.6589 0.7995 -0.7501 11125TIP3 OH298479 7.313 7.956 0.521 0.4255 -0.2212 0.0226 11125TIP3 H198480 7.272 7.945 0.606 0.7707 1.1817 0.3921 11125TIP3 H298481 7.259 8.021 0.476 1.3731 0.5374 -0.0526 11126TIP3 OH298482 9.694 11.568 12.935 -0.1091 0.1480 0.2535 11126TIP3 H198483 9.712 11.528 12.850 -0.1217 -0.9206 0.7378 11126TIP3 H298484 9.652 11.499 12.986 -2.1044 1.4356 0.4335 11127TIP3 OH298485 11.795 7.879 10.892 -0.0753 0.1778 -0.2108 11127TIP3 H198486 11.776 7.971 10.874 -0.0024 0.5310 1.3783 11127TIP3 H298487 11.778 7.868 10.986 2.7787 -0.6727 0.3160 11128TIP3 OH298488 10.828 4.950 8.827 0.0370 0.0776 -0.0726 11128TIP3 H198489 10.782 4.866 8.819 0.8520 -0.4218 0.3143 11128TIP3 H298490 10.921 4.926 8.829 0.4641 1.2127 -2.8574 11129TIP3 OH298491 8.470 12.230 3.650 -0.1950 0.0955 0.5448 11129TIP3 H198492 8.545 12.239 3.708 1.0755 1.4886 -1.2029 11129TIP3 H298493 8.425 0.053 3.654 -1.9682 -0.8480 1.8751 11130TIP3 OH298494 1.491 3.470 11.930 -0.3912 -0.0663 0.1096 11130TIP3 H198495 1.444 3.440 11.852 0.3514 -0.6040 -0.1397 11130TIP3 H298496 1.457 3.416 12.001 -1.4718 0.7935 0.2902 11131TIP3 OH298497 2.992 5.897 13.278 0.0124 0.1982 0.5030 11131TIP3 H198498 2.899 5.894 13.254 0.4977 0.7990 -1.6953 11131TIP3 H298499 3.030 5.821 13.233 0.6592 0.1712 1.0816 11132TIP3 OH298500 11.437 6.791 0.367 0.7079 0.3344 0.2743 11132TIP3 H198501 11.390 6.789 0.451 1.3327 -0.5253 0.6201 11132TIP3 H298502 11.419 6.878 0.332 1.4357 1.1849 1.8868 11133TIP3 OH298503 9.797 8.643 10.389 0.4520 -0.0898 0.4747 11133TIP3 H198504 9.708 8.677 10.376 0.6102 0.1644 0.0209 11133TIP3 H298505 9.840 8.657 10.305 0.5369 -1.4214 0.2793 11134TIP3 OH298506 9.549 9.492 14.071 -0.8729 -0.4565 -0.0573 11134TIP3 H198507 9.499 9.519 13.994 -1.2668 0.1822 0.4205 11134TIP3 H298508 9.491 9.508 14.145 0.2461 0.8970 0.5749 11135TIP3 OH298509 6.102 8.026 11.571 0.6735 0.1448 -0.2349 11135TIP3 H198510 6.058 8.039 11.487 0.1162 0.8444 0.1607 11135TIP3 H298511 6.032 8.024 11.636 1.0691 -0.7535 0.1919 11136TIP3 OH298512 7.710 7.757 2.622 0.3553 -0.4822 0.2633 11136TIP3 H198513 7.655 7.832 2.601 -1.7823 -2.7132 -3.0637 11136TIP3 H298514 7.799 7.792 2.618 -0.5640 2.0309 -0.4255 11137TIP3 OH298515 2.121 10.029 9.209 -0.9462 -0.0222 0.0040 11137TIP3 H198516 2.122 9.936 9.232 -2.5530 -0.2164 -0.5380 11137TIP3 H298517 2.208 10.061 9.231 -0.3500 -1.6693 0.1500 11138TIP3 OH298518 5.076 10.833 3.644 0.3240 0.5991 0.3995 11138TIP3 H198519 5.030 10.854 3.725 -3.6471 0.7037 -1.6147 11138TIP3 H298520 5.160 10.880 3.651 -0.9916 2.8865 3.2375 11139TIP3 OH298521 7.856 0.939 4.384 0.0820 -0.1579 0.3390 11139TIP3 H198522 7.802 0.912 4.459 -1.5513 -0.2908 -0.8406 11139TIP3 H298523 7.821 1.025 4.360 -0.8679 -1.0297 -1.5743 11140TIP3 OH298524 11.125 0.926 2.816 0.5195 0.1767 -0.4097 11140TIP3 H198525 11.072 0.973 2.881 0.3437 1.6785 -1.5823 11140TIP3 H298526 11.195 0.886 2.867 -0.6261 -0.2018 0.9269 11141TIP3 OH298527 2.344 10.468 0.585 -0.6566 -0.1391 0.2435 11141TIP3 H198528 2.379 10.546 0.542 -2.4948 0.3106 -0.5292 11141TIP3 H298529 2.361 10.482 0.678 2.6631 -0.7542 -0.1260 11142TIP3 OH298530 7.319 10.724 2.843 0.2602 -0.5643 -0.2587 11142TIP3 H198531 7.345 10.672 2.920 -2.1006 -2.3685 -0.5888 11142TIP3 H298532 7.399 10.730 2.791 1.0276 -2.4678 0.6021 11143TIP3 OH298533 0.359 10.624 12.105 0.3611 0.2991 0.4689 11143TIP3 H198534 0.305 10.594 12.178 -0.8276 1.4657 0.1039 11143TIP3 H298535 0.447 10.632 12.142 -0.3217 1.4754 1.9733 11144TIP3 OH298536 5.754 6.150 0.632 0.6769 0.5878 -0.2210 11144TIP3 H198537 5.803 6.221 0.591 0.6812 1.7830 1.7532 11144TIP3 H298538 5.726 6.185 0.716 -1.8084 -0.7812 -0.3862 11145TIP3 OH298539 11.083 11.701 12.924 -0.0199 0.7652 -0.0274 11145TIP3 H198540 11.104 11.743 12.841 -0.1588 -0.5046 -0.7239 11145TIP3 H298541 10.989 11.682 12.918 0.7296 -3.4677 -1.6061 11146TIP3 OH298542 8.905 11.656 13.378 0.0402 0.4099 0.9828 11146TIP3 H198543 8.883 11.749 13.372 0.0820 0.4481 1.4154 11146TIP3 H298544 8.987 11.647 13.328 0.2026 0.6610 1.2024 11147TIP3 OH298545 2.631 2.725 4.300 -0.1100 0.1947 -0.6687 11147TIP3 H198546 2.569 2.713 4.228 -1.8743 1.1606 0.6030 11147TIP3 H298547 2.619 2.815 4.328 1.2274 0.1267 0.2353 11148TIP3 OH298548 11.494 5.212 0.191 0.2132 0.0862 -0.3582 11148TIP3 H198549 11.572 5.156 0.188 0.9331 0.6468 3.1781 11148TIP3 H298550 11.528 5.299 0.213 -1.2325 1.0078 -1.5688 11149TIP3 OH298551 9.753 3.922 3.479 -0.0047 0.1706 0.5521 11149TIP3 H198552 9.793 3.948 3.562 0.1542 -0.6591 0.7415 11149TIP3 H298553 9.670 3.881 3.504 -0.8785 1.6352 0.1785 11150TIP3 OH298554 7.315 3.327 2.028 0.4347 -1.0850 0.1228 11150TIP3 H198555 7.391 3.381 2.005 0.0801 -0.8750 -0.6044 11150TIP3 H298556 7.268 3.316 1.945 -0.6988 -0.6288 0.6793 11151TIP3 OH298557 5.866 6.984 0.168 0.4581 0.1083 1.0203 11151TIP3 H198558 5.917 6.985 0.087 -0.1901 -0.1965 0.6055 11151TIP3 H298559 5.829 6.896 0.173 -1.9147 0.9656 0.0982 11152TIP3 OH298560 9.046 10.990 9.776 -0.0289 -0.0139 -0.1286 11152TIP3 H198561 9.019 10.905 9.810 -0.4631 0.2326 0.1539 11152TIP3 H298562 8.990 11.053 9.822 0.4760 0.4452 -0.1332 11153TIP3 OH298563 2.267 6.663 13.481 0.6935 -0.6260 -0.5013 11153TIP3 H198564 2.275 6.568 13.477 1.4233 -0.6323 0.7161 11153TIP3 H298565 2.336 6.691 13.541 -0.1088 0.5807 -0.0948 11154TIP3 OH298566 6.810 8.970 0.274 -0.4174 0.0955 -0.7968 11154TIP3 H198567 6.787 8.908 0.205 0.0875 0.3199 -1.1767 11154TIP3 H298568 6.738 9.033 0.275 0.3585 1.0565 -2.2820 11155TIP3 OH298569 0.494 3.762 0.387 0.0942 0.3237 -0.7737 11155TIP3 H198570 0.436 3.830 0.421 0.9537 0.1386 1.1882 11155TIP3 H298571 0.577 3.808 0.372 -0.0585 0.2383 -2.0027 11156TIP3 OH298572 0.087 4.615 5.462 0.3832 -0.5239 0.5237 11156TIP3 H198573 0.154 4.651 5.519 0.2819 1.3186 -0.4572 11156TIP3 H298574 0.125 4.532 5.431 2.2455 0.4601 -0.0058 11157TIP3 OH298575 5.517 2.460 0.915 -0.4259 -0.1962 0.2363 11157TIP3 H198576 5.527 2.546 0.955 3.0431 -0.5239 0.3890 11157TIP3 H298577 5.474 2.476 0.831 -1.5248 1.3758 1.0529 11158TIP3 OH298578 7.575 3.206 2.904 -0.1725 -0.1121 -0.3587 11158TIP3 H198579 7.649 3.167 2.949 -0.3067 -1.0023 -0.8826 11158TIP3 H298580 7.593 3.300 2.904 0.8164 -0.2921 -0.2421 11159TIP3 OH298581 5.785 6.476 13.419 -0.1751 0.7523 -0.6802 11159TIP3 H198582 5.691 6.457 13.418 -0.0573 0.1623 -1.5197 11159TIP3 H298583 5.797 6.533 13.495 -1.0028 -0.3155 0.3047 11160TIP3 OH298584 0.851 3.705 11.832 0.0848 0.2391 0.5351 11160TIP3 H198585 0.832 3.675 11.921 -0.2864 1.2474 0.8027 11160TIP3 H298586 0.840 3.626 11.778 -1.2772 -0.0258 1.1595 11161TIP3 OH298587 9.891 4.083 2.076 0.0742 0.6722 -0.0472 11161TIP3 H198588 9.912 4.160 2.128 -1.7862 1.2577 -0.0800 11161TIP3 H298589 9.975 4.051 2.045 0.9549 2.1825 0.6763 11162TIP3 OH298590 4.627 0.730 13.583 -0.5402 -0.3217 -0.4764 11162TIP3 H198591 4.583 0.708 13.501 1.7741 1.3629 -2.3079 11162TIP3 H298592 4.717 0.699 13.571 0.0597 0.6858 1.0924 11163TIP3 OH298593 8.857 2.170 11.619 -0.1554 0.4326 -0.3601 11163TIP3 H198594 8.814 2.113 11.554 -1.1179 1.1959 -0.4088 11163TIP3 H298595 8.799 2.168 11.694 -0.1204 1.2438 -0.3072 11164TIP3 OH298596 12.166 4.547 8.985 -0.2492 -0.0918 -0.0593 11164TIP3 H198597 12.089 4.572 9.037 -0.8258 -0.2857 -0.7935 11164TIP3 H298598 12.132 4.483 8.922 0.5993 -0.4624 -0.1433 11165TIP3 OH298599 11.288 2.051 10.952 0.6478 -0.8647 -0.3948 11165TIP3 H198600 11.227 2.037 10.880 1.6439 0.7860 -1.6353 11165TIP3 H298601 11.367 2.085 10.911 1.0872 0.6238 1.4972 11166TIP3 OH298602 1.218 4.484 5.172 -0.4103 -0.4663 -0.3710 11166TIP3 H198603 1.236 4.457 5.262 -0.0138 0.1001 -0.2699 11166TIP3 H298604 1.256 4.416 5.117 -1.1549 -1.1035 -0.1039 11167TIP3 OH298605 10.326 7.319 5.294 -0.1462 -0.7585 -0.5799 11167TIP3 H198606 10.261 7.300 5.227 0.1243 0.7170 -1.3058 11167TIP3 H298607 10.409 7.289 5.255 -0.1676 -1.1444 -0.3327 11168TIP3 OH298608 10.138 8.465 3.566 0.1667 -0.3462 0.2692 11168TIP3 H198609 10.072 8.448 3.499 0.4876 -0.1627 -0.0985 11168TIP3 H298610 10.222 8.447 3.523 0.4454 0.8628 0.2584 11169TIP3 OH298611 5.477 5.227 14.057 -0.1828 0.2237 0.6489 11169TIP3 H198612 5.536 5.300 14.037 -0.5684 0.5531 0.6819 11169TIP3 H298613 5.524 5.175 14.122 0.2827 0.1992 0.3007 11170TIP3 OH298614 9.601 10.603 8.727 0.3793 -0.9775 0.1824 11170TIP3 H198615 9.617 10.515 8.693 -0.6407 -0.6108 -1.3211 11170TIP3 H298616 9.506 10.609 8.736 0.3675 0.2827 -0.6312 11171TIP3 OH298617 1.302 2.472 11.104 -0.6840 -0.6477 -0.1063 11171TIP3 H198618 1.287 2.498 11.013 0.1927 -0.6420 -0.2607 11171TIP3 H298619 1.386 2.513 11.127 -1.1330 -0.2299 0.8702 11172TIP3 OH298620 4.821 3.787 2.070 0.0927 1.0404 0.4247 11172TIP3 H198621 4.819 3.782 2.166 -0.6289 -1.1505 0.3398 11172TIP3 H298622 4.733 3.761 2.043 0.1773 1.9910 -0.8497 11173TIP3 OH298623 8.070 3.451 13.939 0.7455 -0.6432 -0.0395 11173TIP3 H198624 7.990 3.426 13.985 0.3682 1.9201 0.8317 11173TIP3 H298625 8.040 3.489 13.857 1.0442 0.1970 0.2271 11174TIP3 OH298626 10.544 1.828 10.990 -0.2223 0.1814 -0.7151 11174TIP3 H198627 10.591 1.845 10.909 0.6333 1.4466 0.0183 11174TIP3 H298628 10.612 1.806 11.054 -0.7978 0.1306 -0.1027 11175TIP3 OH298629 5.729 4.064 12.657 0.5668 -0.6035 0.2083 11175TIP3 H198630 5.810 4.013 12.658 1.6760 1.0958 0.3119 11175TIP3 H298631 5.732 4.114 12.576 0.9260 1.4296 1.4150 11176TIP3 OH298632 1.613 9.115 2.178 -0.1433 -0.1003 -0.3925 11176TIP3 H198633 1.668 9.194 2.176 0.4886 -0.5145 0.1933 11176TIP3 H298634 1.618 9.085 2.269 0.7901 -1.6156 -0.9067 11177TIP3 OH298635 6.164 0.922 11.039 -0.8446 -0.4442 0.7074 11177TIP3 H198636 6.235 0.859 11.049 -0.9869 -1.0891 -1.7129 11177TIP3 H298637 6.105 0.881 10.976 -0.7956 2.2023 -1.2101 11178TIP3 OH298638 3.469 1.242 3.123 -0.5220 -0.4644 0.1131 11178TIP3 H198639 3.501 1.333 3.120 -1.1264 -0.2664 -0.8436 11178TIP3 H298640 3.510 1.200 3.047 0.6541 -1.3208 1.1926 11179TIP3 OH298641 6.023 0.304 10.376 0.0813 -0.0255 -0.1070 11179TIP3 H198642 6.109 0.344 10.364 0.5796 -1.2670 -0.9453 11179TIP3 H298643 6.037 0.236 10.442 0.2308 -1.5147 -1.6040 11180TIP3 OH298644 8.425 10.781 11.895 0.2075 -0.2079 -0.4603 11180TIP3 H198645 8.429 10.835 11.816 -1.7550 0.2307 -0.3185 11180TIP3 H298646 8.365 10.828 11.953 0.6428 -1.1553 0.7928 11181TIP3 OH298647 7.744 9.907 13.063 0.2242 0.9413 -0.1933 11181TIP3 H198648 7.690 9.880 12.988 -1.0900 -0.6303 1.2155 11181TIP3 H298649 7.834 9.898 13.031 -0.2864 0.2213 -1.5686 11182TIP3 OH298650 2.491 10.621 3.731 -0.5207 -0.0911 0.8432 11182TIP3 H198651 2.547 10.697 3.747 0.6684 -0.6013 -0.5725 11182TIP3 H298652 2.435 10.648 3.658 -0.7759 -0.2254 0.9913 11183TIP3 OH298653 1.112 2.276 0.433 0.5122 -0.4820 0.3834 11183TIP3 H198654 1.197 2.236 0.449 0.8266 -0.5987 -1.3812 11183TIP3 H298655 1.118 2.363 0.473 1.8212 -0.1228 -0.5352 11184TIP3 OH298656 1.856 5.937 11.714 0.4227 -0.5387 -0.3233 11184TIP3 H198657 1.832 5.845 11.721 -0.9182 -0.1634 0.3480 11184TIP3 H298658 1.773 5.982 11.695 0.8788 0.6341 0.3605 11185TIP3 OH298659 9.053 10.779 0.740 0.3255 -0.2929 -0.3932 11185TIP3 H198660 9.073 10.690 0.770 1.7200 -0.0037 -0.3902 11185TIP3 H298661 9.037 10.770 0.646 -0.7483 -0.7122 -0.1819 11186TIP3 OH298662 4.645 11.653 1.290 -0.0076 0.3915 -0.4996 11186TIP3 H198663 4.552 11.636 1.277 -0.1279 0.3560 0.3595 11186TIP3 H298664 4.654 11.748 1.280 -0.7275 0.8927 2.6557 11187TIP3 OH298665 1.834 7.990 10.861 0.1997 -0.2485 0.1538 11187TIP3 H198666 1.871 7.902 10.861 -1.0258 -0.7868 -0.3773 11187TIP3 H298667 1.791 7.999 10.946 -0.3054 -0.4446 -0.0782 11188TIP3 OH298668 2.807 3.754 11.059 -0.8945 0.3246 0.1876 11188TIP3 H198669 2.764 3.765 10.974 -0.8033 -0.0412 0.0957 11188TIP3 H298670 2.857 3.673 11.051 -0.9209 0.2666 0.6072 11189TIP3 OH298671 3.948 6.704 10.242 0.1865 0.4020 -0.0707 11189TIP3 H198672 3.930 6.786 10.288 -0.8193 -1.0532 2.3303 11189TIP3 H298673 3.958 6.639 10.312 -1.1650 -1.9480 -1.8924 11190TIP3 OH298674 9.065 2.288 8.719 -0.8376 0.0004 -0.1177 11190TIP3 H198675 9.123 2.320 8.651 -0.9067 -0.3994 -0.3680 11190TIP3 H298676 9.090 2.196 8.730 -0.2850 0.2628 0.9558 11191TIP3 OH298677 12.255 8.381 1.202 0.6050 0.5771 -0.0147 11191TIP3 H198678 0.030 8.431 1.275 0.9871 0.2584 0.0209 11191TIP3 H298679 0.030 8.422 1.124 2.0164 -0.4619 0.0595 11192TIP3 OH298680 1.961 9.359 13.153 0.0203 0.3323 0.1834 11192TIP3 H198681 1.897 9.314 13.098 -0.5555 2.6038 -1.1331 11192TIP3 H298682 1.954 9.317 13.239 -1.5043 -1.0476 -0.5773 11193TIP3 OH298683 7.789 8.369 9.636 0.1081 -0.3970 -0.1472 11193TIP3 H198684 7.862 8.429 9.623 -0.2818 0.2501 0.5172 11193TIP3 H298685 7.751 8.397 9.720 0.3939 -2.0737 0.5766 11194TIP3 OH298686 1.067 9.225 3.250 0.0909 -0.3580 0.0296 11194TIP3 H198687 1.100 9.169 3.320 0.3805 1.4579 1.4237 11194TIP3 H298688 1.145 9.265 3.212 0.1143 -2.7151 -2.6815 11195TIP3 OH298689 6.244 9.254 11.645 -0.6384 0.4205 -0.3128 11195TIP3 H198690 6.246 9.242 11.740 1.0530 1.7783 -0.1358 11195TIP3 H298691 6.328 9.219 11.615 -0.9247 0.5100 -1.2341 11196TIP3 OH298692 2.431 10.017 0.081 0.4494 0.6743 -0.5258 11196TIP3 H198693 2.461 10.040 0.170 0.1233 0.2134 -0.2944 11196TIP3 H298694 2.360 9.954 0.095 -0.8262 1.9462 -1.0581 11197TIP3 OH298695 10.083 8.315 11.349 0.0123 0.0950 0.4033 11197TIP3 H198696 10.099 8.388 11.290 0.8481 -0.2645 0.1739 11197TIP3 H298697 10.116 8.346 11.434 -0.0103 0.1297 0.3998 11198TIP3 OH298698 9.228 11.758 2.870 0.0962 0.2808 -0.1609 11198TIP3 H198699 9.263 11.671 2.855 0.1136 0.0330 1.1544 11198TIP3 H298700 9.203 11.758 2.963 0.5999 1.8414 0.0106 11199TIP3 OH298701 1.364 9.794 9.851 0.5316 -0.1117 0.5677 11199TIP3 H198702 1.317 9.717 9.883 -0.4165 0.1584 -0.1391 11199TIP3 H298703 1.430 9.758 9.791 -0.1942 -0.3594 -0.0986 11200TIP3 OH298704 3.680 9.565 0.762 0.0837 -0.1208 0.5751 11200TIP3 H198705 3.721 9.544 0.678 1.5390 -0.7292 1.3920 11200TIP3 H298706 3.606 9.622 0.740 0.6035 -0.0518 -1.0863 11201TIP3 OH298707 1.278 10.021 0.684 -0.2622 -0.3165 0.2391 11201TIP3 H198708 1.259 10.115 0.694 -1.0890 -0.2610 -1.4228 11201TIP3 H298709 1.216 9.978 0.742 0.9451 0.1576 1.9737 11202TIP3 OH298710 8.126 9.481 11.569 -0.7612 0.3721 0.4860 11202TIP3 H198711 8.058 9.503 11.632 0.7654 1.6765 1.7921 11202TIP3 H298712 8.198 9.446 11.622 0.9991 2.5262 -0.2926 11203TIP3 OH298713 9.049 1.091 10.265 1.3837 0.0402 -0.0011 11203TIP3 H198714 9.055 1.149 10.189 1.7984 0.2103 0.1600 11203TIP3 H298715 9.117 1.122 10.324 3.4192 -2.1849 -0.9906 11204TIP3 OH298716 1.789 12.017 1.746 0.2126 -0.1038 -0.3814 11204TIP3 H198717 1.881 12.022 1.719 0.2527 0.8330 -0.0949 11204TIP3 H298718 1.741 12.060 1.675 0.2317 1.5362 0.5569 11205TIP3 OH298719 2.657 3.432 14.128 0.6187 -0.0885 -0.4970 11205TIP3 H198720 2.571 3.429 14.085 0.0893 -2.5730 0.5759 11205TIP3 H298721 2.708 3.493 14.075 -1.8956 1.7974 -0.9473 11206TIP3 OH298722 0.637 10.775 13.699 -0.6984 0.0144 0.1987 11206TIP3 H198723 0.690 10.749 13.774 -2.0277 -0.4575 1.0039 11206TIP3 H298724 0.692 10.755 13.623 1.1042 1.4824 1.0253 11207TIP3 OH298725 3.029 8.164 3.334 0.0908 1.0047 -0.5954 11207TIP3 H198726 3.016 8.206 3.419 -2.8717 -1.2125 0.2512 11207TIP3 H298727 3.124 8.152 3.327 0.4204 -0.2630 3.2856 11208TIP3 OH298728 3.537 0.701 10.828 0.2501 0.2998 -0.0325 11208TIP3 H198729 3.509 0.655 10.907 -0.9249 0.2688 -0.4561 11208TIP3 H298730 3.456 0.721 10.782 0.9509 -0.2466 -1.5540 11209TIP3 OH298731 8.364 3.249 2.211 -0.7411 -0.0695 0.0405 11209TIP3 H198732 8.299 3.236 2.142 1.2799 -1.8941 -1.6693 11209TIP3 H298733 8.375 3.162 2.249 0.6128 0.2387 0.3817 11210TIP3 OH298734 4.231 10.939 11.704 0.1982 -0.6758 -0.2693 11210TIP3 H198735 4.238 11.003 11.775 -1.4336 -1.2682 0.4608 11210TIP3 H298736 4.201 10.990 11.628 2.5868 0.0893 -0.7974 11211TIP3 OH298737 5.443 12.015 3.188 -0.0118 -0.1925 -0.4402 11211TIP3 H198738 5.378 11.999 3.256 -0.7906 0.9543 -0.8786 11211TIP3 H298739 5.509 12.070 3.230 -0.7548 0.9500 -0.7105 11212TIP3 OH298740 3.253 1.025 2.065 -0.5989 0.1401 0.1675 11212TIP3 H198741 3.255 0.973 1.984 -0.2005 0.2183 0.1245 11212TIP3 H298742 3.174 1.079 2.056 -1.4247 -0.9625 0.5386 11213TIP3 OH298743 9.464 11.683 0.854 0.2834 -0.5087 -0.0770 11213TIP3 H198744 9.469 11.771 0.815 0.3412 -0.2511 0.5037 11213TIP3 H298745 9.403 11.635 0.798 -1.4967 0.5679 0.8372 11214TIP3 OH298746 11.343 10.361 2.110 0.3298 -0.3325 -0.1019 11214TIP3 H198747 11.316 10.285 2.162 0.6708 0.7250 1.7273 11214TIP3 H298748 11.291 10.434 2.145 -0.5175 0.2056 -2.2956 11215TIP3 OH298749 10.730 1.350 3.647 -0.6045 -0.3751 -0.5978 11215TIP3 H198750 10.789 1.276 3.632 1.2578 0.9709 -0.2399 11215TIP3 H298751 10.756 1.384 3.733 -2.3134 -0.0749 -0.1609 11216TIP3 OH298752 10.729 4.457 12.922 0.1359 0.0538 0.0760 11216TIP3 H198753 10.792 4.415 12.980 0.9315 2.0085 0.6970 11216TIP3 H298754 10.709 4.541 12.964 -1.0358 0.5269 -1.3279 11217TIP3 OH298755 0.932 1.624 0.417 0.1699 0.1675 0.2771 11217TIP3 H198756 0.933 1.658 0.327 0.9061 -0.6493 -0.0337 11217TIP3 H298757 0.897 1.536 0.409 0.4895 -0.0059 0.7589 11218TIP3 OH298758 11.824 2.853 14.067 0.1668 -0.0966 -0.0913 11218TIP3 H198759 11.781 2.909 14.003 0.4114 0.0550 -0.1268 11218TIP3 H298760 11.885 2.911 14.113 0.5625 -0.3740 -0.2621 11219TIP3 OH298761 8.426 1.748 13.564 -0.4678 -0.3153 -1.1914 11219TIP3 H198762 8.407 1.717 13.653 -2.8831 1.4601 -0.9868 11219TIP3 H298763 8.445 1.668 13.515 -0.6873 -1.5115 0.5700 11220TIP3 OH298764 6.223 10.122 4.888 0.8446 -0.4158 -0.6728 11220TIP3 H198765 6.315 10.100 4.897 1.0943 0.7316 -0.2517 11220TIP3 H298766 6.189 10.059 4.824 1.7907 -1.1676 -0.4569 11221TIP3 OH298767 7.390 3.868 3.789 -0.0154 0.0917 0.4130 11221TIP3 H198768 7.387 3.952 3.835 1.2566 0.4121 -0.0579 11221TIP3 H298769 7.366 3.803 3.856 -2.1899 0.8958 0.5009 11222TIP3 OH298770 4.824 7.409 0.844 -0.2034 0.0666 0.1515 11222TIP3 H198771 4.865 7.425 0.929 0.9642 -1.3387 -0.1041 11222TIP3 H298772 4.793 7.495 0.816 -1.0096 0.4967 2.1804 11223TIP3 OH298773 11.689 6.779 11.040 -0.3446 0.6034 0.1412 11223TIP3 H198774 11.677 6.686 11.061 -0.4519 0.6638 0.3457 11223TIP3 H298775 11.784 6.790 11.034 -0.3373 -0.1260 -2.5762 11224TIP3 OH298776 10.990 3.376 3.172 0.7062 -0.0167 -0.0899 11224TIP3 H198777 11.056 3.323 3.216 1.6565 0.9725 -0.2743 11224TIP3 H298778 10.976 3.332 3.088 2.3053 0.5933 -0.7092 11225TIP3 OH298779 0.747 2.910 0.333 -0.0089 0.1197 -0.5545 11225TIP3 H198780 0.755 2.989 0.280 2.7707 0.7483 0.5924 11225TIP3 H298781 0.838 2.888 0.356 -0.8392 -2.3046 0.7603 11226TIP3 OH298782 4.138 4.825 2.562 -0.2785 -0.4147 -0.0470 11226TIP3 H198783 4.207 4.775 2.517 2.3116 2.3755 0.4869 11226TIP3 H298784 4.081 4.855 2.491 -0.2053 -1.6901 -0.6703 11227TIP3 OH298785 4.624 7.367 14.196 0.1661 0.0431 -0.2096 11227TIP3 H198786 4.562 7.299 14.169 0.4579 -0.5055 0.4627 11227TIP3 H298787 4.672 7.327 0.035 0.4093 0.9364 0.1298 11228TIP3 OH298788 7.266 11.795 8.987 0.2835 -0.3194 -0.0059 11228TIP3 H198789 7.299 11.762 8.904 -1.1850 0.3585 -0.9007 11228TIP3 H298790 7.211 11.724 9.021 -0.4650 0.0334 -0.4574 11229TIP3 OH298791 7.576 3.023 3.816 0.0365 -0.0475 -0.4386 11229TIP3 H198792 7.548 2.942 3.773 1.1179 0.4443 -2.1384 11229TIP3 H298793 7.499 3.081 3.811 -0.1171 -0.2935 -0.9503 11230TIP3 OH298794 7.147 4.265 2.419 -0.6318 -0.0365 0.3889 11230TIP3 H198795 7.071 4.209 2.432 -1.4508 1.2509 1.4600 11230TIP3 H298796 7.150 4.320 2.497 2.0310 -0.7245 0.8723 11231TIP3 OH298797 2.697 4.578 3.754 -0.3238 0.2821 0.0692 11231TIP3 H198798 2.680 4.593 3.661 0.1507 -0.1293 -0.0853 11231TIP3 H298799 2.771 4.635 3.775 0.2208 -0.3608 -0.0538 11232TIP3 OH298800 1.992 1.514 4.766 -0.3942 -0.3698 -0.3437 11232TIP3 H198801 2.033 1.580 4.822 -0.8620 -1.0219 0.7996 11232TIP3 H298802 2.008 1.431 4.812 -2.8415 -0.6715 0.0885 11233TIP3 OH298803 10.670 10.070 2.036 -0.2378 0.3132 0.2678 11233TIP3 H198804 10.617 10.146 2.017 -0.0598 0.3347 -0.1396 11233TIP3 H298805 10.723 10.056 1.958 0.2650 0.2157 0.6190 11234TIP3 OH298806 10.460 6.041 13.815 -0.1913 0.0001 -0.9569 11234TIP3 H198807 10.495 6.112 13.760 1.4177 -0.2188 -0.2805 11234TIP3 H298808 10.427 6.085 13.893 2.1786 -0.0307 0.1507 11235TIP3 OH298809 4.249 7.781 0.957 -0.3690 -0.1866 -0.3056 11235TIP3 H198810 4.295 7.751 0.878 -2.7874 0.9350 -2.3006 11235TIP3 H298811 4.239 7.875 0.944 -2.8377 -0.3255 0.1477 11236TIP3 OH298812 8.965 6.533 3.486 0.3438 0.0108 0.2484 11236TIP3 H198813 9.028 6.549 3.557 -0.1190 -1.6644 1.0897 11236TIP3 H298814 8.960 6.437 3.480 -1.1842 0.1203 -0.6495 11237TIP3 OH298815 5.996 7.937 0.821 -0.0579 -0.6980 -0.3740 11237TIP3 H198816 6.015 7.986 0.901 0.3543 -0.5088 -0.5871 11237TIP3 H298817 6.075 7.886 0.804 0.8679 1.1590 -2.0398 11238TIP3 OH298818 5.648 9.688 11.836 0.9004 -0.3868 -0.3225 11238TIP3 H198819 5.701 9.758 11.872 0.0380 -0.6876 1.6815 11238TIP3 H298820 5.582 9.733 11.782 0.8666 0.2676 0.2545 11239TIP3 OH298821 2.236 6.954 12.901 0.5837 -0.3288 0.5498 11239TIP3 H198822 2.149 6.986 12.925 0.2444 -1.0849 0.3347 11239TIP3 H298823 2.235 6.861 12.925 1.3078 -0.3602 0.4791 11240TIP3 OH298824 1.490 1.616 5.137 0.1892 0.2628 -0.5248 11240TIP3 H198825 1.519 1.538 5.090 -1.2552 0.6411 -2.1312 11240TIP3 H298826 1.397 1.625 5.115 0.0244 1.7790 0.5768 11241TIP3 OH298827 11.463 8.740 3.787 -0.0737 -0.3025 -0.2674 11241TIP3 H198828 11.463 8.764 3.694 0.6457 0.2217 -0.1450 11241TIP3 H298829 11.520 8.805 3.828 1.6754 -2.0223 0.1589 11242TIP3 OH298830 0.446 12.093 0.103 -0.1546 0.2151 -0.0384 11242TIP3 H198831 0.537 12.112 0.124 0.5409 -1.1543 -1.5894 11242TIP3 H298832 0.396 12.134 0.173 1.7430 -0.4137 1.7812 11243TIP3 OH298833 1.902 9.410 3.127 -0.4375 0.6024 -0.1399 11243TIP3 H198834 1.898 9.506 3.125 0.1227 0.6309 -0.1679 11243TIP3 H298835 1.913 9.385 3.036 2.3727 0.6871 0.0707 11244TIP3 OH298836 4.319 4.353 4.723 0.0838 0.0055 -0.0879 11244TIP3 H198837 4.258 4.313 4.661 -1.1279 -0.0756 1.1125 11244TIP3 H298838 4.374 4.281 4.753 -0.6043 -0.3412 0.3642 11245TIP3 OH298839 10.961 8.738 11.431 0.2696 0.7738 -0.2768 11245TIP3 H198840 10.889 8.727 11.494 -0.8161 -0.6767 -1.6695 11245TIP3 H298841 11.032 8.685 11.467 -0.4935 -0.4103 -0.4212 11246TIP3 OH298842 2.596 2.006 10.123 0.3706 0.1159 0.4168 11246TIP3 H198843 2.641 1.928 10.154 2.8737 0.8563 -1.0892 11246TIP3 H298844 2.509 1.975 10.098 0.4427 -1.6656 2.1383 11247TIP3 OH298845 8.740 7.725 11.425 0.0055 0.4518 0.6094 11247TIP3 H198846 8.675 7.794 11.420 -0.9694 -0.4997 -0.1938 11247TIP3 H298847 8.709 7.668 11.495 0.9173 0.9032 1.4129 11248TIP3 OH298848 3.301 10.491 8.813 0.3452 -0.2739 0.2284 11248TIP3 H198849 3.242 10.428 8.772 -2.4247 1.6110 1.0113 11248TIP3 H298850 3.245 10.540 8.874 3.2826 0.0549 2.9402 11249TIP3 OH298851 10.709 3.957 1.726 -0.1756 -0.0427 -0.2707 11249TIP3 H198852 10.729 4.049 1.714 -0.5265 0.0491 -0.1707 11249TIP3 H298853 10.786 3.920 1.768 -0.2395 0.3109 0.1556 11250TIP3 OH298854 11.129 0.394 10.047 0.0079 0.3713 -0.0155 11250TIP3 H198855 11.069 0.320 10.040 -0.1673 0.3868 1.0672 11250TIP3 H298856 11.210 0.363 10.007 0.0053 -0.4907 0.6199 11251TIP3 OH298857 11.530 0.326 2.445 -0.7123 -0.5129 0.0492 11251TIP3 H198858 11.491 0.389 2.506 0.7259 -1.4953 2.0834 11251TIP3 H298859 11.459 0.264 2.426 -1.5930 0.6111 -0.5141 11252TIP3 OH298860 7.590 1.055 3.864 0.3033 -0.4598 0.4928 11252TIP3 H198861 7.572 1.023 3.953 1.1744 -1.7124 0.2597 11252TIP3 H298862 7.504 1.063 3.824 -0.1840 1.1488 1.7562 11253TIP3 OH298863 2.535 10.937 12.253 -0.0720 0.3487 0.4363 11253TIP3 H198864 2.483 10.927 12.332 1.4777 1.2073 1.6173 11253TIP3 H298865 2.503 11.017 12.212 -0.2043 0.4391 0.7178 11254TIP3 OH298866 5.392 4.685 11.266 -0.3182 0.0631 -0.1843 11254TIP3 H198867 5.371 4.641 11.349 0.0890 -0.9302 -0.5841 11254TIP3 H298868 5.335 4.642 11.202 0.2317 -0.0363 -0.6181 11255TIP3 OH298869 0.807 9.806 1.547 0.4200 0.2005 0.5851 11255TIP3 H198870 0.840 9.776 1.632 -1.9016 -0.5141 1.3221 11255TIP3 H298871 0.778 9.725 1.503 -1.0972 0.8455 0.3657 11256TIP3 OH298872 7.265 3.015 2.729 0.0180 0.1896 -0.2477 11256TIP3 H198873 7.337 2.954 2.737 -0.8528 -0.9690 -0.9920 11256TIP3 H298874 7.250 3.024 2.635 -1.2226 -0.1020 -0.1003 11257TIP3 OH298875 11.877 8.683 3.735 0.6659 0.6817 -0.0879 11257TIP3 H198876 11.807 8.619 3.722 1.1136 0.2433 -0.4066 11257TIP3 H298877 11.956 8.629 3.748 0.6548 1.1223 2.0990 11258TIP3 OH298878 4.682 4.780 4.291 -0.1101 0.0353 -0.2065 11258TIP3 H198879 4.743 4.752 4.223 1.6788 -0.7712 1.6355 11258TIP3 H298880 4.682 4.875 4.287 -1.6029 0.0149 -2.5946 11259TIP3 OH298881 0.075 5.266 12.753 -0.7861 -0.2224 -0.1041 11259TIP3 H198882 0.114 5.179 12.757 2.9565 1.2354 -1.0737 11259TIP3 H298883 0.076 5.289 12.660 2.2232 2.2972 0.3830 11260TIP3 OH298884 5.974 1.999 12.266 -0.5835 0.1801 0.2452 11260TIP3 H198885 5.963 2.065 12.197 0.2878 -0.1592 -0.2244 11260TIP3 H298886 6.068 1.984 12.270 -0.5808 0.4829 1.7948 11261TIP3 OH298887 10.126 2.170 13.777 0.1150 -0.0688 0.5842 11261TIP3 H198888 10.166 2.235 13.835 -0.7114 1.2963 -0.3233 11261TIP3 H298889 10.045 2.145 13.821 -0.8645 1.4832 -0.2204 11262TIP3 OH298890 1.488 7.819 9.479 0.1659 0.7422 -0.3236 11262TIP3 H198891 1.568 7.854 9.519 -0.2904 1.1911 0.2215 11262TIP3 H298892 1.462 7.885 9.415 -0.6136 1.3716 0.6009 11263TIP3 OH298893 7.385 0.916 12.489 0.5276 0.6876 -0.0706 11263TIP3 H198894 7.319 0.880 12.549 0.6440 -0.4672 -0.6013 11263TIP3 H298895 7.349 1.000 12.462 -0.7639 0.0707 -0.3706 11264TIP3 OH298896 1.379 9.775 4.300 0.5321 -0.6304 -0.0213 11264TIP3 H198897 1.337 9.744 4.220 -0.4257 -0.0437 0.2414 11264TIP3 H298898 1.407 9.695 4.344 -0.4300 -1.0507 -0.1486 11265TIP3 OH298899 11.142 12.171 3.644 0.0889 -0.1432 0.0049 11265TIP3 H198900 11.073 12.237 3.634 0.9729 0.8633 0.3004 11265TIP3 H298901 11.204 12.211 3.705 1.6176 -0.4282 -1.2968 11266TIP3 OH298902 2.312 4.145 3.118 -0.1106 -0.3978 -0.4850 11266TIP3 H198903 2.230 4.138 3.070 -0.4722 0.5805 -0.0592 11266TIP3 H298904 2.330 4.057 3.149 -0.6910 -0.7332 -1.0843 11267TIP3 OH298905 1.409 10.524 9.391 -0.0446 0.0672 -0.1471 11267TIP3 H198906 1.368 10.455 9.339 0.6964 0.0898 -0.7933 11267TIP3 H298907 1.452 10.580 9.326 1.2091 -0.1011 0.5072 11268TIP3 OH298908 1.709 10.363 0.251 -0.6306 0.8135 -0.4885 11268TIP3 H198909 1.688 10.282 0.205 -1.3577 -0.4147 1.8410 11268TIP3 H298910 1.693 10.432 0.187 -3.1793 -0.6665 -1.5933 11269TIP3 OH298911 0.016 11.726 1.007 0.1863 0.3428 -0.1194 11269TIP3 H198912 0.031 11.770 0.924 -0.5261 1.4810 0.3315 11269TIP3 H298913 12.237 11.792 1.063 -1.9856 -1.1534 0.2455 11270TIP3 OH298914 4.676 0.636 9.719 0.3222 0.6815 -0.5939 11270TIP3 H198915 4.670 0.713 9.775 -0.1089 0.6912 -0.6478 11270TIP3 H298916 4.624 0.569 9.764 -1.0975 1.0590 -1.5703 11271TIP3 OH298917 3.332 0.239 12.694 0.0356 0.1804 -0.8349 11271TIP3 H198918 3.249 0.211 12.655 -2.5890 1.4109 3.1879 11271TIP3 H298919 3.369 0.159 12.733 -0.2355 -0.0574 -1.0643 11272TIP3 OH298920 0.824 7.768 2.958 -0.0330 -0.5780 -0.4049 11272TIP3 H198921 0.781 7.823 2.892 0.7887 -1.1656 -1.4572 11272TIP3 H298922 0.892 7.722 2.910 1.0883 -0.4588 1.0191 11273TIP3 OH298923 6.891 5.322 10.696 0.6525 0.0470 -0.0022 11273TIP3 H198924 6.961 5.274 10.740 -0.3702 -0.6971 0.8871 11273TIP3 H298925 6.835 5.253 10.659 -0.9446 0.4876 1.4562 11274TIP3 OH298926 5.787 1.101 3.317 0.6870 0.5874 -0.5641 11274TIP3 H198927 5.850 1.030 3.330 1.9507 1.3572 -2.1479 11274TIP3 H298928 5.794 1.154 3.396 -0.3864 -1.0863 0.7108 11275TIP3 OH298929 10.429 9.309 12.100 -0.1490 0.1575 0.0434 11275TIP3 H198930 10.382 9.234 12.137 -0.1100 0.1748 0.1318 11275TIP3 H298931 10.472 9.274 12.022 -0.5396 0.2132 -0.1956 11276TIP3 OH298932 4.715 8.461 9.640 -0.0159 0.2165 0.0313 11276TIP3 H198933 4.755 8.455 9.553 0.3905 0.6461 0.1788 11276TIP3 H298934 4.633 8.413 9.633 0.6243 -0.8700 -0.2217 11277TIP3 OH298935 1.297 7.894 11.198 0.4880 -0.2961 -0.1759 11277TIP3 H198936 1.339 7.858 11.120 1.2506 1.0229 -0.4180 11277TIP3 H298937 1.317 7.988 11.194 1.9719 -0.4169 2.4502 11278TIP3 OH298938 0.812 7.692 0.033 0.1641 0.4420 0.1683 11278TIP3 H198939 0.740 7.655 14.214 0.0084 0.5545 0.3046 11278TIP3 H298940 0.887 7.636 0.012 0.2486 0.8260 -0.6281 11279TIP3 OH298941 3.236 5.307 14.195 0.3661 -0.0197 0.6498 11279TIP3 H198942 3.238 5.349 14.109 -3.3088 -0.9348 -0.0946 11279TIP3 H298943 3.265 5.218 14.178 -1.1787 -0.4509 0.0869 11280TIP3 OH298944 2.567 7.912 3.994 0.0675 -0.3132 -0.0811 11280TIP3 H198945 2.628 7.850 4.035 3.8635 2.8701 -0.2357 11280TIP3 H298946 2.546 7.873 3.910 2.2822 -1.4531 -0.1783 11281TIP3 OH298947 3.157 0.141 4.658 -0.3093 -0.1527 0.1604 11281TIP3 H198948 3.091 0.206 4.682 -1.8278 -1.8685 0.8241 11281TIP3 H298949 3.185 0.167 4.570 -2.0774 0.4694 -0.2555 11282TIP3 OH298950 5.596 7.116 4.187 0.6287 -0.3062 -0.2574 11282TIP3 H198951 5.617 7.207 4.164 2.9702 0.0334 2.5860 11282TIP3 H298952 5.611 7.067 4.106 1.8640 1.5231 -1.2175 11283TIP3 OH298953 11.474 7.058 12.341 -0.1948 0.2039 0.2583 11283TIP3 H198954 11.396 7.045 12.288 0.3139 -0.5913 -0.3269 11283TIP3 H298955 11.520 7.131 12.299 -0.7146 0.8009 0.7203 11284TIP3 OH298956 0.813 6.911 2.662 0.1373 1.0044 0.0755 11284TIP3 H198957 0.743 6.848 2.678 -0.7147 1.5543 -1.3734 11284TIP3 H298958 0.883 6.884 2.722 -0.8297 -0.3028 0.6653 11285TIP3 OH298959 5.293 0.447 4.042 -0.7558 -0.2893 0.0547 11285TIP3 H198960 5.292 0.475 4.133 -0.4081 -0.2434 0.0456 11285TIP3 H298961 5.305 0.352 4.046 0.5086 -0.1502 0.0382 11286TIP3 OH298962 5.915 2.353 10.421 0.4805 -0.1972 -0.1803 11286TIP3 H198963 5.909 2.404 10.340 0.9612 -1.1982 -0.8676 11286TIP3 H298964 5.958 2.412 10.483 -0.1747 0.6912 -0.5607 11287TIP3 OH298965 11.290 7.797 5.625 -0.7761 -0.0965 -0.4083 11287TIP3 H198966 11.365 7.853 5.604 0.2910 -1.2680 0.1308 11287TIP3 H298967 11.227 7.813 5.555 -0.5265 1.7762 -0.2584 11288TIP3 OH298968 0.403 6.890 11.198 0.2282 0.3392 -0.0059 11288TIP3 H198969 0.331 6.939 11.159 -0.6810 1.6918 3.1434 11288TIP3 H298970 0.449 6.953 11.253 1.8811 -1.2915 0.5960 11289TIP3 OH298971 7.987 5.058 3.513 0.5279 0.1030 0.3779 11289TIP3 H198972 8.019 5.038 3.601 -0.7303 -1.1194 0.5946 11289TIP3 H298973 7.892 5.058 3.522 0.2844 -2.1220 -1.3681 11290TIP3 OH298974 7.929 11.372 4.475 0.2678 0.2193 -0.6363 11290TIP3 H198975 7.986 11.349 4.402 1.0733 -2.2985 0.6751 11290TIP3 H298976 7.978 11.439 4.523 -0.5696 2.4223 -2.6528 11291TIP3 OH298977 9.690 2.692 5.171 0.3991 0.1618 -0.4659 11291TIP3 H198978 9.607 2.724 5.207 -0.2204 -2.2639 0.4062 11291TIP3 H298979 9.753 2.761 5.193 -1.2102 1.7041 -0.4878 11292TIP3 OH298980 9.951 5.207 4.761 -0.0240 0.0777 -0.9111 11292TIP3 H198981 9.958 5.157 4.680 0.7184 -0.4982 -0.5020 11292TIP3 H298982 10.026 5.180 4.813 -1.1446 -0.4792 0.4922 11293TIP3 OH298983 2.209 9.867 10.898 -0.1607 -0.3106 0.3232 11293TIP3 H198984 2.203 9.793 10.837 -0.9812 -1.4943 1.7642 11293TIP3 H298985 2.296 9.858 10.937 1.3925 1.8558 -2.2590 11294TIP3 OH298986 6.312 2.969 1.801 -0.6168 0.9770 0.3943 11294TIP3 H198987 6.222 2.954 1.772 0.2858 -1.1826 -1.6514 11294TIP3 H298988 6.354 2.884 1.793 1.7309 2.0172 0.8750 11295TIP3 OH298989 4.088 2.822 10.586 -0.2788 -0.5770 -0.3009 11295TIP3 H198990 4.062 2.764 10.658 0.1122 -1.6128 -0.9665 11295TIP3 H298991 4.008 2.834 10.535 -0.4814 -0.1003 0.1178 11296TIP3 OH298992 0.592 2.376 3.092 0.5966 -0.3250 0.7316 11296TIP3 H198993 0.513 2.332 3.124 0.8462 -1.3654 -0.0297 11296TIP3 H298994 0.581 2.467 3.119 -3.3545 0.8988 -3.5825 11297TIP3 OH298995 8.663 9.534 10.351 0.3144 0.0413 -0.0870 11297TIP3 H198996 8.700 9.615 10.318 -1.2236 2.5552 3.6574 11297TIP3 H298997 8.568 9.547 10.344 0.0258 -1.9276 -0.3270 11298TIP3 OH298998 5.755 0.747 2.729 -0.2752 -0.2741 0.1902 11298TIP3 H198999 5.709 0.663 2.737 -1.2902 0.2171 -0.2558 11298TIP3 H299000 5.840 0.731 2.769 -1.6322 -0.5780 3.3354 11299TIP3 OH299001 1.006 2.755 10.065 -0.4645 0.4176 0.3567 11299TIP3 H199002 1.030 2.711 10.146 -1.4426 3.7343 2.6505 11299TIP3 H299003 0.991 2.684 10.003 2.1589 -2.2319 2.4566 11300TIP3 OH299004 1.893 3.985 1.439 0.4213 -0.1001 0.2810 11300TIP3 H199005 1.843 4.005 1.518 -0.4353 -0.3612 -0.1813 11300TIP3 H299006 1.841 4.021 1.367 -0.1347 -2.1112 -0.3870 11301TIP3 OH299007 6.122 3.660 13.076 0.1311 -0.3924 -0.0277 11301TIP3 H199008 6.137 3.651 12.982 0.6721 -3.6631 0.2468 11301TIP3 H299009 6.060 3.590 13.097 0.0678 0.2225 2.0624 11302TIP3 OH299010 0.804 2.295 3.298 -0.2747 -0.1642 -0.4665 11302TIP3 H199011 0.791 2.250 3.381 -1.3550 -1.5551 -1.3395 11302TIP3 H299012 0.759 2.240 3.233 0.1895 1.0791 -1.9150 11303TIP3 OH299013 1.624 1.311 2.235 -0.1780 0.2577 0.2284 11303TIP3 H199014 1.542 1.301 2.283 -0.2076 1.2713 0.4155 11303TIP3 H299015 1.692 1.302 2.301 -0.2366 2.2771 0.6040 11304TIP3 OH299016 8.624 8.813 10.100 0.1053 -0.1090 -0.0275 11304TIP3 H199017 8.550 8.792 10.157 1.2422 -2.1355 0.7859 11304TIP3 H299018 8.644 8.904 10.120 -1.0809 -0.0460 0.9993 11305TIP3 OH299019 5.980 1.338 12.706 -0.2087 0.0642 -0.3987 11305TIP3 H199020 6.041 1.280 12.753 -0.5146 0.5194 0.5852 11305TIP3 H299021 6.035 1.403 12.664 0.0952 -0.5654 -1.0027 11306TIP3 OH299022 8.823 9.100 3.709 0.2648 0.8842 -0.5380 11306TIP3 H199023 8.786 9.055 3.633 1.2148 1.7885 -1.5676 11306TIP3 H299024 8.842 9.029 3.771 -0.2765 0.0988 -1.2432 11307TIP3 OH299025 3.307 9.307 0.641 0.1447 0.2863 -0.1323 11307TIP3 H199026 3.344 9.339 0.724 0.0642 0.9400 -0.3397 11307TIP3 H299027 3.302 9.385 0.586 1.7539 -0.4160 -1.3584 11308TIP3 OH299028 2.653 5.224 2.707 0.1144 -0.1805 -0.3587 11308TIP3 H199029 2.748 5.236 2.700 0.0745 0.5490 0.1411 11308TIP3 H299030 2.618 5.313 2.699 -0.3828 -0.1770 1.3426 11309TIP3 OH299031 4.044 2.308 11.224 -0.6647 -0.1106 -0.7372 11309TIP3 H199032 4.102 2.308 11.300 -0.9679 1.2863 -0.4801 11309TIP3 H299033 3.956 2.300 11.262 -0.8606 1.1982 -0.8694 11310TIP3 OH299034 11.404 1.357 3.383 0.0354 0.3667 0.3651 11310TIP3 H199035 11.489 1.341 3.422 -0.4264 -2.0202 0.5061 11310TIP3 H299036 11.376 1.441 3.420 2.3886 1.3226 0.1210 11311TIP3 OH299037 5.768 10.912 5.764 0.2049 0.4480 -0.3853 11311TIP3 H199038 5.726 10.953 5.689 1.4844 1.2683 -0.6959 11311TIP3 H299039 5.757 10.974 5.835 -0.0847 0.1488 -0.1643 11312TIP3 OH299040 8.057 1.389 0.239 0.1873 -0.1887 -0.5447 11312TIP3 H199041 8.129 1.449 0.261 0.2511 -0.5853 0.3621 11312TIP3 H299042 8.100 1.306 0.221 -0.0137 -0.3079 -0.4678 11313TIP3 OH299043 10.324 2.291 12.982 0.1180 -0.2507 -0.3525 11313TIP3 H199044 10.306 2.211 13.031 3.0081 -0.1141 1.1864 11313TIP3 H299045 10.285 2.361 13.034 -0.0396 -0.4164 -0.2484 11314TIP3 OH299046 7.623 4.592 0.183 0.2010 0.2165 -0.3028 11314TIP3 H199047 7.708 4.600 0.227 0.6872 0.0563 -1.1852 11314TIP3 H299048 7.615 4.499 0.164 0.6519 0.4644 -1.7928 11315TIP3 OH299049 1.504 8.488 11.892 0.0134 -0.2182 0.3130 11315TIP3 H199050 1.587 8.469 11.937 -0.9333 0.4949 2.5188 11315TIP3 H299051 1.502 8.426 11.819 2.6433 -0.0040 -0.0655 11316TIP3 OH299052 8.502 1.497 13.451 -0.2992 0.2150 0.6599 11316TIP3 H199053 8.429 1.479 13.393 -0.0502 1.5969 -0.1194 11316TIP3 H299054 8.571 1.436 13.423 -0.9662 -0.7684 1.0963 11317TIP3 OH299055 10.055 1.916 3.394 -0.4410 0.2081 -0.5571 11317TIP3 H199056 10.024 1.945 3.479 0.8284 -1.9068 0.7220 11317TIP3 H299057 10.106 1.837 3.412 -0.9901 -0.9341 -3.3899 11318TIP3 OH299058 9.701 1.668 12.984 0.4045 -0.2504 0.1182 11318TIP3 H199059 9.627 1.615 13.012 -0.1616 1.0546 1.1768 11318TIP3 H299060 9.664 1.730 12.921 1.1588 -1.3803 -1.5148 11319TIP3 OH299061 1.814 6.402 12.395 0.1688 -0.5119 -0.5642 11319TIP3 H199062 1.839 6.481 12.443 0.5560 0.8317 -2.8264 11319TIP3 H299063 1.729 6.378 12.430 0.6913 0.0266 1.1820 11320TIP3 OH299064 3.225 1.048 13.536 -0.4234 0.2632 0.6903 11320TIP3 H199065 3.177 0.984 13.483 0.4053 0.7626 -0.7149 11320TIP3 H299066 3.283 0.995 13.591 1.6167 -0.2659 -1.7574 11321TIP3 OH299067 1.593 7.691 3.587 -0.4259 -0.2372 -0.0598 11321TIP3 H199068 1.501 7.698 3.562 -1.0504 -1.7227 1.6236 11321TIP3 H299069 1.638 7.751 3.528 -2.7202 2.3219 0.6126 11322TIP3 OH299070 7.746 0.151 2.586 0.1274 -0.4684 -0.3803 11322TIP3 H199071 7.660 0.179 2.556 -0.2752 1.1221 1.9760 11322TIP3 H299072 7.801 0.155 2.508 -1.6570 -0.4721 -1.7156 11323TIP3 OH299073 4.755 9.399 2.610 0.1464 -0.1252 0.5659 11323TIP3 H199074 4.849 9.390 2.622 0.3778 0.7996 -0.4127 11323TIP3 H299075 4.745 9.479 2.558 -0.9555 -1.8742 -2.1430 11324TIP3 OH299076 7.868 2.670 14.115 0.0656 0.0906 0.4876 11324TIP3 H199077 7.846 2.649 14.206 1.3596 0.6056 0.9468 11324TIP3 H299078 7.961 2.693 14.118 0.1306 0.0843 -0.9779 11325TIP3 OH299079 5.567 9.733 3.757 0.3263 -0.2302 0.6122 11325TIP3 H199080 5.652 9.721 3.800 2.2373 0.5960 -2.6585 11325TIP3 H299081 5.579 9.808 3.699 -3.2011 0.9600 1.1850 11326TIP3 OH299082 1.210 1.571 11.008 0.2329 -0.7090 0.0172 11326TIP3 H199083 1.297 1.589 10.973 0.7671 -0.0139 1.6085 11326TIP3 H299084 1.165 1.524 10.938 2.1342 -1.7772 -0.5584 11327TIP3 OH299085 6.402 7.899 0.074 0.3380 -0.2653 0.2121 11327TIP3 H199086 6.332 7.896 0.009 -0.2985 1.1556 0.7897 11327TIP3 H299087 6.364 7.861 0.153 -0.5411 2.4223 1.1541 11328TIP3 OH299088 9.843 9.940 4.571 -0.3314 -0.6561 -1.0736 11328TIP3 H199089 9.837 10.032 4.598 -0.7174 -0.7833 -0.7252 11328TIP3 H299090 9.936 9.927 4.550 -0.2392 -0.2453 -0.9202 11329TIP3 OH299091 12.092 4.872 0.169 -0.1400 -0.5425 -0.3186 11329TIP3 H199092 12.013 4.848 0.121 0.6048 -1.4154 -1.1485 11329TIP3 H299093 12.143 4.924 0.107 -0.2822 0.4613 0.3886 11330TIP3 OH299094 9.874 2.499 5.353 0.2582 0.5051 0.0114 11330TIP3 H199095 9.856 2.427 5.413 -1.8596 1.5837 0.7869 11330TIP3 H299096 9.943 2.466 5.296 0.3917 -1.5734 1.2651 11331TIP3 OH299097 7.265 8.316 9.925 -0.2367 0.4021 0.2864 11331TIP3 H199098 7.314 8.257 9.867 -1.3729 0.0793 -0.3598 11331TIP3 H299099 7.312 8.311 10.008 0.2165 -0.7077 -0.0152 11332TIP3 OH299100 1.881 11.380 2.197 -0.0210 -0.1612 0.0356 11332TIP3 H199101 1.939 11.373 2.273 -1.2601 0.6395 1.1090 11332TIP3 H299102 1.940 11.395 2.123 1.2117 -0.8037 0.8477 11333TIP3 OH299103 9.336 2.711 12.899 0.4619 -0.2085 0.1502 11333TIP3 H199104 9.386 2.727 12.819 -0.0249 1.4391 0.1314 11333TIP3 H299105 9.245 2.702 12.870 0.5893 -2.2926 0.2733 11334TIP3 OH299106 8.865 10.623 10.903 -0.0441 0.3535 0.4244 11334TIP3 H199107 8.819 10.608 10.985 0.0735 -0.8351 0.2868 11334TIP3 H299108 8.842 10.713 10.879 -0.0469 0.7274 1.7654 11335TIP3 OH299109 1.643 2.432 11.468 -0.1664 -0.0256 0.2177 11335TIP3 H199110 1.681 2.500 11.412 1.9167 0.5701 2.2114 11335TIP3 H299111 1.564 2.405 11.422 -0.4072 2.8573 -1.2930 11336TIP3 OH299112 10.921 4.636 9.510 0.1306 -0.4983 1.1774 11336TIP3 H199113 11.007 4.637 9.468 0.1149 1.5261 1.1232 11336TIP3 H299114 10.916 4.719 9.558 -3.3396 1.5310 -2.1040 11337TIP3 OH299115 6.951 10.475 13.047 0.4121 0.1531 0.1109 11337TIP3 H199116 7.021 10.475 13.112 0.6468 -1.2034 -0.1161 11337TIP3 H299117 6.872 10.451 13.097 1.0901 -4.0152 -0.5002 11338TIP3 OH299118 2.792 5.830 13.581 -0.6911 -0.2050 -0.0982 11338TIP3 H199119 2.760 5.920 13.575 0.4988 0.2042 -0.5230 11338TIP3 H299120 2.722 5.778 13.540 -1.3828 0.5189 0.1335 11339TIP3 OH299121 10.118 9.971 1.022 0.1683 0.0962 -0.2836 11339TIP3 H199122 10.173 9.904 0.981 1.4443 0.5384 0.6541 11339TIP3 H299123 10.039 9.974 0.967 0.8592 -0.9028 -1.3766 11340TIP3 OH299124 5.157 3.896 10.038 -0.5387 0.2272 0.2401 11340TIP3 H199125 5.212 3.966 10.073 0.8257 -0.7806 0.2059 11340TIP3 H299126 5.210 3.856 9.968 -2.2265 0.6372 -1.3637 11341TIP3 OH299127 12.130 4.247 4.329 -0.4950 0.0206 0.0327 11341TIP3 H199128 12.046 4.288 4.348 -0.5770 0.3800 -1.0622 11341TIP3 H299129 12.172 4.305 4.265 1.3841 0.8120 1.8511 11342TIP3 OH299130 10.700 9.684 2.019 -0.3429 0.2636 0.1499 11342TIP3 H199131 10.682 9.596 2.053 2.6290 -0.7837 -0.6396 11342TIP3 H299132 10.785 9.707 2.056 -0.8216 2.6046 -0.0939 11343TIP3 OH299133 10.635 5.793 3.442 -0.4694 0.6626 0.0838 11343TIP3 H199134 10.607 5.794 3.533 0.1709 0.7630 0.2910 11343TIP3 H299135 10.623 5.703 3.414 -0.0596 0.4816 0.4726 11344TIP3 OH299136 8.388 8.936 3.555 0.1443 -0.1390 0.3319 11344TIP3 H199137 8.471 8.936 3.506 -1.0332 0.8045 -1.7679 11344TIP3 H299138 8.394 8.857 3.610 0.4787 -2.9556 -3.3317 11345TIP3 OH299139 4.538 9.146 9.161 0.6767 -0.2763 0.3679 11345TIP3 H199140 4.608 9.123 9.100 -0.2860 -2.7838 0.0926 11345TIP3 H299141 4.524 9.067 9.213 1.5547 1.7699 4.0906 11346TIP3 OH299142 4.470 10.012 11.998 -0.4130 -0.6268 0.3421 11346TIP3 H199143 4.561 10.017 12.029 -0.5577 1.0999 0.5715 11346TIP3 H299144 4.451 10.100 11.967 -2.3187 -0.7281 1.1245 11347TIP3 OH299145 3.645 10.152 11.116 -0.2533 -0.0799 -0.1563 11347TIP3 H199146 3.736 10.150 11.147 0.3612 0.7810 -1.7697 11347TIP3 H299147 3.601 10.213 11.175 1.1233 2.2677 -1.3903 11348TIP3 OH299148 4.206 4.673 2.826 -0.4914 0.3615 -0.0085 11348TIP3 H199149 4.121 4.694 2.788 -0.2630 -1.3644 -1.6396 11348TIP3 H299150 4.258 4.753 2.814 -0.6838 0.1689 -2.7423 11349TIP3 OH299151 4.929 8.351 11.613 -0.0691 0.4561 0.4280 11349TIP3 H199152 4.902 8.378 11.701 -0.0705 0.5075 0.4115 11349TIP3 H299153 4.848 8.321 11.571 0.1420 -0.8494 0.9001 11350TIP3 OH299154 9.760 1.838 3.072 0.5311 0.3450 -0.1481 11350TIP3 H199155 9.772 1.770 3.138 0.2920 -0.1880 -0.6391 11350TIP3 H299156 9.824 1.905 3.095 0.2982 0.2776 0.7558 11351TIP3 OH299157 10.633 3.201 3.838 -0.6633 0.3679 -0.2002 11351TIP3 H199158 10.593 3.276 3.883 0.2526 0.5960 0.2637 11351TIP3 H299159 10.625 3.129 3.901 -0.4196 0.3984 -0.1319 11352TIP3 OH299160 3.937 1.223 3.620 0.3209 -0.1674 0.7776 11352TIP3 H199161 4.032 1.236 3.624 0.1433 1.0663 1.5296 11352TIP3 H299162 3.921 1.146 3.675 0.6699 1.0007 2.5858 11353TIP3 OH299163 1.178 10.292 12.098 -0.3353 -0.1924 -0.4707 11353TIP3 H199164 1.260 10.340 12.110 -0.1796 -0.2118 -1.4074 11353TIP3 H299165 1.167 10.242 12.179 0.4636 -0.0217 -0.2523 11354TIP3 OH299166 5.211 0.231 9.774 0.0083 0.3666 -0.3219 11354TIP3 H199167 5.268 0.271 9.841 -0.1563 -0.6643 0.4585 11354TIP3 H299168 5.203 0.298 9.706 1.5263 0.8308 -0.0829 11355TIP3 OH299169 7.894 6.699 6.172 -0.1845 0.0178 0.4373 11355TIP3 H199170 7.891 6.793 6.154 1.0809 -0.1649 -0.8945 11355TIP3 H299171 7.854 6.690 6.259 -0.6860 1.7239 0.4165 11356TIP3 OH299172 10.827 4.958 0.709 -0.2358 0.4627 0.3373 11356TIP3 H199173 10.739 4.994 0.724 -1.6049 -2.5067 0.3887 11356TIP3 H299174 10.848 4.915 0.792 0.1021 -0.9763 -0.4646 11357TIP3 OH299175 12.233 2.835 10.226 -0.1107 0.3399 -0.7760 11357TIP3 H199176 12.243 2.747 10.260 0.9714 0.8929 0.4090 11357TIP3 H299177 0.051 2.850 10.174 -0.4229 0.5078 -1.2053 11358TIP3 OH299178 11.836 5.584 10.861 0.2999 -0.3679 -0.4789 11358TIP3 H199179 11.904 5.592 10.794 0.8866 1.4307 0.2589 11358TIP3 H299180 11.814 5.675 10.883 -1.3541 -0.9255 0.2902 11359TIP3 OH299181 5.232 2.880 9.091 -0.0250 -0.2590 0.3502 11359TIP3 H199182 5.141 2.879 9.120 -0.4642 1.1067 -0.8604 11359TIP3 H299183 5.280 2.923 9.162 -0.4223 -0.4313 0.7251 11360TIP3 OH299184 6.310 5.188 3.870 0.3255 0.4513 0.1967 11360TIP3 H199185 6.279 5.273 3.901 0.2492 0.5035 -0.0227 11360TIP3 H299186 6.405 5.193 3.879 0.3626 0.7571 -0.3012 11361TIP3 OH299187 0.349 9.633 1.968 0.5415 0.6816 -0.0263 11361TIP3 H199188 0.300 9.715 1.964 2.3981 1.7870 -0.7667 11361TIP3 H299189 0.438 9.656 1.944 0.9910 -1.6735 -0.8775 11362TIP3 OH299190 7.162 10.922 11.032 0.1738 0.0822 -0.2655 11362TIP3 H199191 7.090 10.975 11.067 0.3175 -0.7215 1.3103 11362TIP3 H299192 7.122 10.872 10.960 -0.0839 1.8843 -1.4570 11363TIP3 OH299193 8.005 11.586 13.657 -0.3623 -0.3175 -0.1385 11363TIP3 H199194 8.003 11.681 13.665 -2.0621 -0.4539 1.8083 11363TIP3 H299195 8.062 11.556 13.727 -0.7732 -0.7827 0.0033 11364TIP3 OH299196 10.974 6.075 13.286 -0.2912 -0.6671 -0.4955 11364TIP3 H199197 10.909 6.142 13.309 -0.5966 -1.3538 0.7362 11364TIP3 H299198 11.051 6.125 13.258 -1.0532 0.1668 -1.1655 11365TIP3 OH299199 10.147 4.683 12.009 -0.2274 -0.1839 -0.3004 11365TIP3 H199200 10.237 4.714 12.004 0.2932 -1.2762 1.4195 11365TIP3 H299201 10.123 4.693 12.101 -2.2063 0.9231 -0.8767 11366TIP3 OH299202 4.290 1.695 13.859 0.0848 -0.3368 0.2166 11366TIP3 H199203 4.206 1.670 13.819 0.8092 -0.9402 -0.9845 11366TIP3 H299204 4.316 1.619 13.910 0.1580 -0.3605 0.1448 11367TIP3 OH299205 2.923 0.271 11.038 0.0240 -0.2639 -0.4606 11367TIP3 H199206 2.839 0.315 11.056 0.8450 1.1656 0.0336 11367TIP3 H299207 2.962 0.323 10.968 1.7910 0.9148 1.2916 11368TIP3 OH299208 3.221 10.497 10.836 -0.6199 -0.1936 -0.4230 11368TIP3 H199209 3.264 10.552 10.902 -1.2905 -1.5785 1.2590 11368TIP3 H299210 3.221 10.550 10.757 0.8774 1.2712 0.4865 11369TIP3 OH299211 10.268 6.113 11.889 0.5444 0.0288 0.0994 11369TIP3 H199212 10.264 6.141 11.797 0.8879 0.4183 0.2043 11369TIP3 H299213 10.353 6.145 11.920 0.9024 -1.0262 0.2511 11370TIP3 OH299214 4.212 3.679 1.996 0.1035 -0.2559 0.5314 11370TIP3 H199215 4.248 3.594 1.970 -2.5169 -1.7001 1.2605 11370TIP3 H299216 4.142 3.696 1.932 -0.0083 0.9057 0.9446 11371TIP3 OH299217 6.721 8.215 14.215 0.0866 0.7102 0.0528 11371TIP3 H199218 6.695 8.221 0.074 0.3292 -1.1883 0.2831 11371TIP3 H299219 6.720 8.305 14.184 0.0730 1.4006 1.9366 11372TIP3 OH299220 0.799 3.187 4.322 0.5504 0.5220 -0.4800 11372TIP3 H199221 0.747 3.109 4.345 1.4183 0.2028 0.4646 11372TIP3 H299222 0.843 3.211 4.404 1.8561 0.8156 -1.2509 11373TIP3 OH299223 6.119 7.071 12.644 0.4682 0.4207 -0.1307 11373TIP3 H199224 6.029 7.061 12.611 -0.5262 -0.1377 2.4631 11373TIP3 H299225 6.129 7.165 12.659 0.4548 0.5242 -0.7512 11374TIP3 OH299226 9.411 11.081 12.239 0.2102 -0.6711 0.0524 11374TIP3 H199227 9.347 11.061 12.170 0.0974 -0.4333 0.0892 11374TIP3 H299228 9.413 11.001 12.292 -2.9205 0.5870 2.3491 11375TIP3 OH299229 9.977 3.532 3.441 0.8159 0.6248 0.2099 11375TIP3 H199230 9.916 3.578 3.384 0.5005 0.6885 0.5973 11375TIP3 H299231 9.935 3.532 3.527 0.6476 -0.7153 0.1404 11376TIP3 OH299232 6.660 1.569 2.458 0.1060 -0.3135 -0.0884 11376TIP3 H199233 6.593 1.629 2.424 0.0391 -0.7404 -0.7307 11376TIP3 H299234 6.734 1.580 2.398 -0.5754 -2.2282 -1.3951 11377TIP3 OH299235 0.876 4.823 4.931 0.0756 -1.0945 -0.2010 11377TIP3 H199236 0.884 4.907 4.976 -1.2871 -0.9142 -0.2649 11377TIP3 H299237 0.908 4.758 4.994 1.2219 -0.5336 -0.1853 11378TIP3 OH299238 1.752 7.424 12.397 0.2173 0.4689 -0.2087 11378TIP3 H199239 1.775 7.504 12.349 1.1058 0.4692 0.1972 11378TIP3 H299240 1.677 7.450 12.450 0.8859 1.2328 0.3924 11379TIP3 OH299241 7.484 4.179 11.330 -0.0590 0.4952 -0.1924 11379TIP3 H199242 7.445 4.265 11.313 -0.2773 0.6950 1.1332 11379TIP3 H299243 7.476 4.131 11.248 0.5625 1.9351 -1.1168 11380TIP3 OH299244 0.315 9.451 12.175 0.2579 -0.4137 -0.3202 11380TIP3 H199245 0.262 9.526 12.204 0.4699 -1.1061 2.1113 11380TIP3 H299246 0.257 9.376 12.185 1.1830 -1.0007 0.9734 11381TIP3 OH299247 11.062 6.075 4.574 0.1619 0.3550 0.1619 11381TIP3 H199248 11.099 6.012 4.635 -0.3721 0.2281 0.3555 11381TIP3 H299249 10.996 6.122 4.624 -0.6270 -0.0851 -0.4468 11382TIP3 OH299250 1.795 8.333 10.400 -0.1158 0.8165 -0.9483 11382TIP3 H199251 1.760 8.422 10.403 -0.7546 0.5534 1.6094 11382TIP3 H299252 1.887 8.345 10.377 -0.4158 2.0610 -1.5697 11383TIP3 OH299253 0.348 0.190 11.027 -0.0155 -0.7392 0.9594 11383TIP3 H199254 0.439 0.198 10.998 -0.2984 0.3396 0.3097 11383TIP3 H299255 0.296 0.211 10.949 -0.8225 -1.2162 1.3588 11384TIP3 OH299256 10.085 5.601 9.792 0.2326 -0.1484 -0.4243 11384TIP3 H199257 10.155 5.663 9.814 0.3901 0.1378 -1.6750 11384TIP3 H299258 10.039 5.587 9.875 0.9586 0.6842 0.1407 11385TIP3 OH299259 1.015 7.960 9.993 -0.6473 0.7258 -0.0939 11385TIP3 H199260 0.935 8.001 10.026 -0.3279 1.3310 -0.0683 11385TIP3 H299261 0.994 7.936 9.903 -0.6530 1.4798 -0.3031 11386TIP3 OH299262 4.709 0.598 10.130 0.2187 0.7584 -0.1762 11386TIP3 H199263 4.765 0.663 10.171 -0.1484 -0.1766 1.9005 11386TIP3 H299264 4.766 0.522 10.115 0.5426 1.3379 -2.2064 11387TIP3 OH299265 10.968 5.751 3.182 0.5915 0.2559 0.1812 11387TIP3 H199266 11.018 5.684 3.137 -0.1600 0.0614 -0.3909 11387TIP3 H299267 10.876 5.728 3.165 0.2478 -0.2852 2.4591 11388TIP3 OH299268 2.806 8.714 1.090 0.0985 0.2400 -0.0025 11388TIP3 H199269 2.733 8.774 1.106 -1.3338 -1.5957 0.6030 11388TIP3 H299270 2.769 8.642 1.039 1.4802 -0.7359 0.2955 11389TIP3 OH299271 11.313 8.802 0.845 0.2039 -0.3005 0.3457 11389TIP3 H199272 11.404 8.790 0.873 0.1083 -2.7048 -0.1957 11389TIP3 H299273 11.294 8.726 0.790 -2.0997 0.2172 0.3098 11390TIP3 OH299274 9.918 6.534 4.249 -0.1424 0.0446 0.0388 11390TIP3 H199275 9.837 6.575 4.219 0.6218 0.9137 -0.8971 11390TIP3 H299276 9.895 6.442 4.261 -0.5742 -0.3706 -3.1090 11391TIP3 OH299277 2.246 9.351 4.091 0.1370 0.1759 0.3333 11391TIP3 H199278 2.261 9.356 4.186 -3.7401 2.1124 1.0448 11391TIP3 H299279 2.211 9.262 4.077 -0.1297 0.1844 0.9080 11392TIP3 OH299280 10.896 2.426 9.431 0.3639 0.7324 -0.2062 11392TIP3 H199281 10.955 2.436 9.356 3.4648 0.5192 2.0036 11392TIP3 H299282 10.861 2.514 9.445 1.6973 1.3383 -0.4783 11393TIP3 OH299283 1.441 10.550 3.921 0.0394 0.0111 -0.4517 11393TIP3 H199284 1.418 10.639 3.894 1.0220 0.1899 -0.7435 11393TIP3 H299285 1.399 10.493 3.857 0.4143 0.3312 -0.9912 11394TIP3 OH299286 11.030 1.021 14.058 0.6888 -0.2117 -0.1335 11394TIP3 H199287 11.034 1.108 14.097 0.1239 -0.7286 1.1421 11394TIP3 H299288 10.983 1.034 13.975 0.3807 0.6582 0.1657 11395TIP3 OH299289 0.334 7.676 12.153 0.4573 0.4080 0.0363 11395TIP3 H199290 0.391 7.622 12.208 0.5075 0.0263 -0.3805 11395TIP3 H299291 0.270 7.615 12.117 -1.4393 1.1046 1.9792 11396TIP3 OH299292 6.732 9.129 13.153 0.3063 0.0905 0.1553 11396TIP3 H199293 6.764 9.143 13.242 -0.5589 0.4083 0.4182 11396TIP3 H299294 6.700 9.038 13.153 0.2156 0.1236 0.1891 11397TIP3 OH299295 6.832 10.240 3.269 0.0692 0.2991 0.2727 11397TIP3 H199296 6.916 10.246 3.222 1.0274 -0.4295 1.7950 11397TIP3 H299297 6.803 10.331 3.275 -0.0801 0.4177 -1.6528 11398TIP3 OH299298 9.274 8.988 9.323 -0.2356 -0.1313 0.9881 11398TIP3 H199299 9.369 8.995 9.319 -0.1476 -0.6394 1.9415 11398TIP3 H299300 9.247 9.056 9.386 -0.6279 0.8063 -0.1459 11399TIP3 OH299301 5.320 10.415 13.020 0.1770 -0.8836 -0.0234 11399TIP3 H199302 5.415 10.422 13.027 -0.0293 1.1045 1.8678 11399TIP3 H299303 5.304 10.404 12.926 2.2331 -0.0107 -0.5329 11400TIP3 OH299304 11.224 8.874 2.864 -0.6361 -0.0545 -0.3894 11400TIP3 H199305 11.258 8.793 2.827 -1.3507 -0.5661 0.0731 11400TIP3 H299306 11.130 8.861 2.870 -0.4872 -0.4496 2.6339 11401TIP3 OH299307 7.327 1.859 0.070 -0.2255 -0.7444 0.4081 11401TIP3 H199308 7.408 1.821 0.039 -0.6410 -0.0218 -1.7062 11401TIP3 H299309 7.262 1.790 0.060 -0.2210 -0.7372 0.3267 11402TIP3 OH299310 7.048 7.533 1.883 0.1058 -0.0212 -0.1287 11402TIP3 H199311 6.989 7.541 1.808 0.2589 -0.4839 -0.3058 11402TIP3 H299312 7.006 7.581 1.953 0.3970 1.1956 -0.7672 11403TIP3 OH299313 11.185 4.707 10.833 -0.0498 -0.5098 -0.5319 11403TIP3 H199314 11.208 4.716 10.741 0.4268 -2.1181 -0.5851 11403TIP3 H299315 11.259 4.746 10.880 0.2640 -0.7719 -0.8031 11404TIP3 OH299316 8.531 11.773 13.797 0.1586 -0.0779 -0.0810 11404TIP3 H199317 8.492 11.841 13.852 1.7457 0.0441 0.9713 11404TIP3 H299318 8.593 11.819 13.740 -0.0053 -0.4408 -0.5637 11405TIP3 OH299319 9.171 10.529 0.535 -0.0655 -0.4464 0.3927 11405TIP3 H199320 9.114 10.486 0.471 -2.1164 -0.2458 1.9762 11405TIP3 H299321 9.143 10.494 0.620 2.3470 -0.4755 1.2720 11406TIP3 OH299322 0.708 1.098 1.254 0.0109 0.6109 -0.5362 11406TIP3 H199323 0.643 1.165 1.273 0.3358 0.9824 -0.7354 11406TIP3 H299324 0.789 1.130 1.292 -0.2937 -0.7329 1.4133 11407TIP3 OH299325 8.674 1.686 4.630 0.1840 0.5957 -0.6603 11407TIP3 H199326 8.623 1.762 4.657 0.7184 0.7991 -0.2006 11407TIP3 H299327 8.646 1.616 4.690 -0.8064 0.2318 -1.5227 11408TIP3 OH299328 0.012 1.697 12.080 0.0613 -0.4758 0.0370 11408TIP3 H199329 0.046 1.608 12.069 -0.4607 -0.7946 0.9530 11408TIP3 H299330 0.028 1.739 11.995 -0.1589 -1.5915 -0.5695 11409TIP3 OH299331 1.011 3.276 11.064 -0.2254 0.3965 -0.1493 11409TIP3 H199332 0.997 3.218 10.989 -0.1241 -1.8515 1.4746 11409TIP3 H299333 0.924 3.290 11.101 -0.1214 0.3843 0.1016 11410TIP3 OH299334 6.056 2.384 0.911 -0.0011 0.3053 -0.6127 11410TIP3 H199335 6.038 2.414 0.822 -0.4210 1.4214 -0.1613 11410TIP3 H299336 5.978 2.406 0.961 0.8306 1.1276 0.3739 11411TIP3 OH299337 2.068 7.995 11.841 -0.2111 -0.1961 -0.1369 11411TIP3 H199338 2.071 8.039 11.756 -1.6513 0.5067 0.1390 11411TIP3 H299339 2.103 7.908 11.824 -0.2637 0.0103 -1.4078 11412TIP3 OH299340 1.410 9.078 3.856 0.2088 0.5480 -0.2885 11412TIP3 H199341 1.409 9.145 3.924 0.1161 1.6029 -1.2911 11412TIP3 H299342 1.372 9.001 3.897 0.0875 1.1812 0.8238 11413TIP3 OH299343 2.805 8.001 13.590 -0.1105 0.5399 -0.8170 11413TIP3 H199344 2.789 8.053 13.510 0.0253 0.6621 -0.7651 11413TIP3 H299345 2.804 7.910 13.560 0.6247 0.6169 -1.0764 11414TIP3 OH299346 10.700 10.949 10.348 -0.1139 -0.6623 0.3204 11414TIP3 H199347 10.736 10.865 10.376 -0.9188 -1.8715 -2.0020 11414TIP3 H299348 10.636 10.926 10.280 -0.4806 1.8223 -0.2677 11415TIP3 OH299349 2.813 2.503 2.389 -0.1738 0.4503 -0.2347 11415TIP3 H199350 2.788 2.418 2.425 0.1285 -0.3980 -1.9156 11415TIP3 H299351 2.760 2.567 2.438 -0.1326 -0.6406 1.3136 11416TIP3 OH299352 11.264 11.743 2.767 0.5368 0.2881 0.0599 11416TIP3 H199353 11.278 11.775 2.678 1.7753 -1.4978 -0.4518 11416TIP3 H299354 11.343 11.692 2.786 -0.5968 -1.0661 1.3792 11417TIP3 OH299355 9.720 4.048 1.580 -0.5390 0.4731 0.4294 11417TIP3 H199356 9.696 4.139 1.569 -0.1402 0.8235 2.1343 11417TIP3 H299357 9.776 4.047 1.658 0.3667 -1.0737 -0.1861 11418TIP3 OH299358 5.683 1.485 12.732 -0.3253 -0.2522 -0.1453 11418TIP3 H199359 5.726 1.445 12.657 0.2823 -0.6848 0.4122 11418TIP3 H299360 5.734 1.455 12.807 -0.8116 0.3107 0.4249 11419TIP3 OH299361 1.796 5.892 1.867 -0.1421 -0.2047 0.2013 11419TIP3 H199362 1.807 5.917 1.775 0.1350 -2.2009 -0.3558 11419TIP3 H299363 1.710 5.849 1.870 -1.1120 1.6870 1.3573 11420TIP3 OH299364 0.721 7.020 5.250 -0.1138 0.0966 -0.0311 11420TIP3 H199365 0.656 7.039 5.318 1.1652 -1.1439 1.6484 11420TIP3 H299366 0.803 7.010 5.299 1.1760 0.6898 -1.9704 11421TIP3 OH299367 6.884 1.530 0.275 -0.5643 -0.3294 1.0197 11421TIP3 H199368 6.809 1.482 0.310 -0.5848 0.1979 1.7291 11421TIP3 H299369 6.908 1.591 0.345 -0.6387 0.8005 0.0992 11422TIP3 OH299370 4.535 3.771 11.640 -0.1656 -0.6117 0.2620 11422TIP3 H199371 4.470 3.826 11.595 -0.5049 1.0156 2.5708 11422TIP3 H299372 4.619 3.814 11.623 0.1113 -1.6332 -1.1259 11423TIP3 OH299373 8.868 0.795 0.371 -0.3963 0.3315 -0.2508 11423TIP3 H199374 8.937 0.859 0.388 -0.4929 0.4816 -0.4338 11423TIP3 H299375 8.874 0.734 0.445 1.1414 -0.7187 -1.1847 11424TIP3 OH299376 12.039 9.117 13.620 0.6265 0.2099 0.0903 11424TIP3 H199377 11.959 9.170 13.622 0.2946 -0.2829 2.0696 11424TIP3 H299378 12.044 9.085 13.530 0.3796 2.8600 -0.9492 11425TIP3 OH299379 5.845 5.413 9.409 0.3007 -0.3354 0.4891 11425TIP3 H199380 5.878 5.455 9.488 -0.8552 -1.2807 1.5036 11425TIP3 H299381 5.922 5.406 9.352 1.0860 0.6367 1.3955 11426TIP3 OH299382 6.620 8.464 2.688 -0.3001 -0.3815 -0.4443 11426TIP3 H199383 6.643 8.376 2.661 -0.1220 -0.5051 0.0940 11426TIP3 H299384 6.525 8.469 2.677 -0.4573 -0.9983 0.5138 11427TIP3 OH299385 5.637 5.310 4.315 -0.3152 -0.1979 0.1287 11427TIP3 H199386 5.552 5.332 4.352 -0.1164 0.9926 -0.1026 11427TIP3 H299387 5.692 5.293 4.391 -0.5225 -0.1080 0.3005 11428TIP3 OH299388 6.851 0.448 2.330 0.0507 -0.1054 -0.2809 11428TIP3 H199389 6.943 0.467 2.316 0.4138 -0.4853 1.3559 11428TIP3 H299390 6.813 0.446 2.242 1.5245 0.3452 -0.9625 11429TIP3 OH299391 11.108 7.895 0.600 0.1852 -0.3485 -0.6514 11429TIP3 H199392 11.075 7.963 0.658 1.3308 -0.8377 0.6456 11429TIP3 H299393 11.196 7.876 0.634 1.2301 -0.1224 -3.0314 11430TIP3 OH299394 7.902 1.421 2.499 0.2757 0.4247 0.3002 11430TIP3 H199395 7.836 1.374 2.550 -2.0134 1.2494 -1.7430 11430TIP3 H299396 7.942 1.354 2.443 2.1731 -0.3095 2.3595 11431TIP3 OH299397 7.491 4.818 0.795 -0.6836 -0.1582 -0.2830 11431TIP3 H199398 7.442 4.810 0.877 0.7476 -0.1423 0.6185 11431TIP3 H299399 7.469 4.906 0.763 -2.5179 -0.7665 -0.8070 11432TIP3 OH299400 4.035 1.779 2.608 -0.1161 0.6534 0.0244 11432TIP3 H199401 4.101 1.731 2.658 -0.6485 -0.4947 -0.3387 11432TIP3 H299402 4.084 1.828 2.542 0.4427 0.6495 0.4379 11433TIP3 OH299403 11.798 7.223 3.929 0.3595 0.2288 -0.1389 11433TIP3 H199404 11.831 7.281 3.860 -0.3440 -1.2966 -1.8322 11433TIP3 H299405 11.849 7.246 4.006 -1.4575 4.8406 0.0491 11434TIP3 OH299406 1.669 4.019 0.063 0.0226 0.0920 -0.2149 11434TIP3 H199407 1.580 4.056 0.063 -0.0015 0.0851 -1.8102 11434TIP3 H299408 1.721 4.085 0.110 -0.8847 -0.1528 1.2276 11435TIP3 OH299409 3.966 7.230 1.084 0.0866 0.7995 0.4369 11435TIP3 H199410 3.889 7.190 1.124 1.3996 -0.9256 1.3659 11435TIP3 H299411 3.936 7.317 1.058 -2.4413 -0.1435 -0.1422 11436TIP3 OH299412 9.169 2.072 3.376 -0.4343 0.5485 0.1063 11436TIP3 H199413 9.226 2.047 3.304 -0.2027 -0.6356 0.6878 11436TIP3 H299414 9.228 2.114 3.439 -0.4700 0.6638 0.0640 11437TIP3 OH299415 9.672 11.025 11.008 -0.8749 0.2990 0.2524 11437TIP3 H199416 9.694 10.932 11.014 1.7747 0.6528 -1.8341 11437TIP3 H299417 9.605 11.029 10.939 0.3120 0.0397 -0.9518 11438TIP3 OH299418 0.757 11.928 12.754 -0.3153 -1.1022 -0.5165 11438TIP3 H199419 0.801 12.013 12.754 0.3542 -1.4142 -2.4864 11438TIP3 H299420 0.711 11.926 12.838 0.3088 0.8503 -0.0661 11439TIP3 OH299421 2.160 7.935 10.167 -0.0751 0.1740 -0.0682 11439TIP3 H199422 2.112 7.961 10.088 -0.9061 0.5798 0.5617 11439TIP3 H299423 2.093 7.904 10.227 0.6116 -0.6764 0.2839 11440TIP3 OH299424 6.501 8.926 2.628 -0.3762 0.2147 0.4380 11440TIP3 H199425 6.573 8.873 2.594 0.3545 1.1460 0.4873 11440TIP3 H299426 6.430 8.864 2.644 0.8102 -0.9328 1.4914 11441TIP3 OH299427 3.657 9.543 9.776 0.0059 -0.3624 -0.1915 11441TIP3 H199428 3.581 9.536 9.835 1.4240 -1.1717 1.6535 11441TIP3 H299429 3.703 9.621 9.805 0.0079 0.0002 -1.1529 11442TIP3 OH299430 11.893 0.773 2.189 0.7432 -0.1891 0.0217 11442TIP3 H199431 11.951 0.742 2.119 -2.0261 -1.7295 -1.7787 11442TIP3 H299432 11.808 0.784 2.146 -0.7404 0.3149 2.8599 11443TIP3 OH299433 4.456 10.464 1.306 0.2037 -0.1740 -0.7811 11443TIP3 H199434 4.433 10.518 1.229 1.3127 0.2615 -0.8358 11443TIP3 H299435 4.551 10.452 1.298 0.0511 -1.7186 -0.4760 11444TIP3 OH299436 10.993 5.611 10.567 -0.7368 -0.0008 0.1523 11444TIP3 H199437 11.021 5.625 10.476 -0.2765 -3.9520 -0.4980 11444TIP3 H299438 10.950 5.693 10.591 1.1938 2.0948 -2.7728 11445TIP3 OH299439 11.959 1.008 12.412 -0.0604 -0.0267 -0.1742 11445TIP3 H199440 11.949 1.100 12.437 -1.5489 -0.2365 0.0884 11445TIP3 H299441 11.969 0.961 12.495 1.0853 -0.0811 -0.3239 11446TIP3 OH299442 8.957 9.739 0.257 -0.5194 0.3566 -0.0001 11446TIP3 H199443 9.005 9.758 0.176 -1.5046 1.5679 -0.3396 11446TIP3 H299444 8.887 9.680 0.229 -1.0203 0.9848 -0.1085 11447TIP3 OH299445 0.685 8.482 13.164 -0.4032 -0.2318 0.4091 11447TIP3 H199446 0.657 8.444 13.081 -2.7291 -1.3489 1.5948 11447TIP3 H299447 0.745 8.417 13.201 -1.4369 -1.0214 0.7453 11448TIP3 OH299448 0.979 5.696 2.974 -0.0002 -0.5536 -0.3643 11448TIP3 H199449 0.887 5.677 2.989 0.6447 -3.8452 0.1011 11448TIP3 H299450 1.017 5.704 3.061 0.3672 -0.4729 -0.5277 11449TIP3 OH299451 1.665 3.296 2.741 0.4543 0.0933 -0.2811 11449TIP3 H199452 1.586 3.287 2.793 -0.1322 0.7281 -1.0457 11449TIP3 H299453 1.713 3.368 2.782 -0.0706 0.6819 -0.6749 11450TIP3 OH299454 7.449 6.939 11.393 0.4312 -0.1406 -0.3402 11450TIP3 H199455 7.458 6.979 11.307 -0.4360 0.8439 -0.0014 11450TIP3 H299456 7.381 6.992 11.437 0.9956 -0.4928 1.0076 11451TIP3 OH299457 4.998 9.564 10.375 0.4637 -0.2605 0.0203 11451TIP3 H199458 5.031 9.566 10.465 0.8562 1.0331 -0.1271 11451TIP3 H299459 5.000 9.472 10.350 1.1447 -0.5385 1.0491 11452TIP3 OH299460 10.346 8.216 0.870 0.2209 0.1908 0.2219 11452TIP3 H199461 10.274 8.155 0.887 1.1546 -1.0957 -0.3195 11452TIP3 H299462 10.352 8.268 0.950 -0.9231 -0.0659 0.5001 11453TIP3 OH299463 4.486 4.894 10.085 0.7220 -0.6314 -0.1194 11453TIP3 H199464 4.526 4.952 10.150 0.1941 1.2697 -1.4142 11453TIP3 H299465 4.430 4.836 10.136 0.3178 0.7999 1.1397 11454TIP3 OH299466 11.252 1.660 5.326 0.1673 0.3237 0.9663 11454TIP3 H199467 11.175 1.679 5.273 1.3362 -0.7990 -1.2628 11454TIP3 H299468 11.274 1.743 5.368 -1.0476 1.1452 0.0377 11455TIP3 OH299469 4.390 7.669 11.295 0.0134 0.0922 -0.2659 11455TIP3 H199470 4.359 7.578 11.294 -0.0647 0.1167 -0.0932 11455TIP3 H299471 4.434 7.678 11.380 0.3355 0.1110 -0.4327 11456TIP3 OH299472 2.449 8.789 0.218 0.0721 0.3819 0.1207 11456TIP3 H199473 2.455 8.742 0.135 0.1488 1.2508 -0.3804 11456TIP3 H299474 2.430 8.721 0.283 -0.0822 -0.2966 -0.6172 11457TIP3 OH299475 6.505 0.952 10.615 0.9645 -0.4009 0.7954 11457TIP3 H199476 6.436 0.960 10.681 0.3987 -1.6705 0.3676 11457TIP3 H299477 6.546 0.867 10.634 -0.1907 -1.5175 -1.3939 11458TIP3 OH299478 5.015 5.272 13.561 -0.2117 -0.2736 -0.2175 11458TIP3 H199479 5.077 5.235 13.624 0.4961 0.5338 -0.4212 11458TIP3 H299480 5.034 5.226 13.479 -1.6146 -1.8400 0.2798 11459TIP3 OH299481 11.003 8.503 0.755 -0.0471 0.7443 -0.3184 11459TIP3 H199482 11.022 8.429 0.811 -0.3274 0.0064 -1.1706 11459TIP3 H299483 10.907 8.506 0.750 -0.0329 -0.4004 -2.2587 11460TIP3 OH299484 2.100 2.677 5.624 -0.4770 0.2343 -0.1976 11460TIP3 H199485 2.082 2.761 5.581 0.9548 0.1093 -1.1445 11460TIP3 H299486 2.183 2.649 5.585 -0.8032 -1.5026 0.2936 11461TIP3 OH299487 6.671 3.502 1.861 0.3790 -0.2149 -0.3974 11461TIP3 H199488 6.647 3.416 1.826 -0.4679 0.4619 -1.5208 11461TIP3 H299489 6.645 3.498 1.953 0.0624 -1.0452 -0.5143 11462TIP3 OH299490 7.716 5.657 12.468 0.1104 0.1537 0.4673 11462TIP3 H199491 7.806 5.673 12.498 0.8222 -3.1562 0.4466 11462TIP3 H299492 7.662 5.670 12.546 0.9598 -0.5309 1.1897 11463TIP3 OH299493 1.558 4.700 13.063 0.3055 -0.5655 -0.2021 11463TIP3 H199494 1.497 4.626 13.059 -0.9170 0.4245 -0.5116 11463TIP3 H299495 1.599 4.702 12.976 -0.6124 -0.1166 -0.6403 11464TIP3 OH299496 6.383 5.564 2.849 0.5735 0.1799 -0.2538 11464TIP3 H199497 6.423 5.534 2.768 2.0769 -0.5253 0.7156 11464TIP3 H299498 6.443 5.629 2.884 0.0546 0.3142 0.4167 11465TIP3 OH299499 0.553 1.123 10.428 -0.5192 -0.4195 -0.3102 11465TIP3 H199500 0.624 1.065 10.455 -0.2290 0.8488 1.8606 11465TIP3 H299501 0.597 1.196 10.383 -0.6246 -0.5525 -0.6288 11466TIP3 OH299502 11.557 11.113 0.748 0.0476 -0.0273 -0.1269 11466TIP3 H199503 11.562 11.077 0.659 1.8944 0.5689 -0.2980 11466TIP3 H299504 11.534 11.039 0.803 1.0146 -0.8805 -0.8423 11467TIP3 OH299505 0.099 8.009 10.220 -0.4524 -0.1009 -0.0986 11467TIP3 H199506 0.082 7.941 10.284 -0.8453 -0.6301 -0.7481 11467TIP3 H299507 0.018 8.060 10.216 -0.4374 -0.0824 -0.1910 11468TIP3 OH299508 3.811 9.455 10.150 0.4246 0.2276 -0.2384 11468TIP3 H199509 3.755 9.522 10.189 0.5876 -0.1762 0.7145 11468TIP3 H299510 3.877 9.503 10.102 0.1149 0.7376 -0.1585 11469TIP3 OH299511 5.750 5.341 3.393 -0.2545 0.5768 0.3468 11469TIP3 H199512 5.674 5.334 3.451 -1.9369 1.1396 -1.6263 11469TIP3 H299513 5.760 5.435 3.378 -0.0538 0.4295 -0.4887 11470TIP3 OH299514 1.945 6.601 12.551 -0.2061 0.7025 -0.3605 11470TIP3 H199515 1.954 6.565 12.639 -0.0713 0.1897 -0.5854 11470TIP3 H299516 2.034 6.624 12.525 0.0840 -1.2956 -1.2731 11471TIP3 OH299517 0.193 3.128 10.157 -0.1837 -0.0723 0.1207 11471TIP3 H199518 0.170 3.174 10.238 0.4770 1.0014 -0.2851 11471TIP3 H299519 0.110 3.122 10.109 -0.4662 -0.2141 0.6111 11472TIP3 OH299520 10.716 9.763 3.843 -0.3550 0.0332 -0.4619 11472TIP3 H199521 10.789 9.816 3.811 0.7376 -0.4752 1.0237 11472TIP3 H299522 10.717 9.685 3.787 2.3436 -1.4531 1.3980 11473TIP3 OH299523 0.367 0.247 3.070 0.3218 -0.3741 0.1153 11473TIP3 H199524 0.348 0.274 3.159 1.3360 -0.8226 0.4817 11473TIP3 H299525 0.374 0.152 3.075 1.0868 -0.3450 -0.2969 11474TIP3 OH299526 5.841 6.615 3.374 -0.1216 -0.5110 -0.8496 11474TIP3 H199527 5.918 6.558 3.369 0.0594 -0.2912 -0.5508 11474TIP3 H299528 5.851 6.663 3.456 -1.7904 -2.2216 0.4582 11475TIP3 OH299529 4.138 5.741 0.560 -0.4099 -0.0287 0.0456 11475TIP3 H199530 4.136 5.651 0.528 -0.2823 -0.6833 1.8025 11475TIP3 H299531 4.168 5.734 0.650 -0.8568 1.7319 0.3651 11476TIP3 OH299532 9.413 1.006 3.413 -0.1132 0.0115 0.8619 11476TIP3 H199533 9.417 0.931 3.354 -0.5425 -0.5376 1.5219 11476TIP3 H299534 9.434 1.081 3.358 -4.2234 0.0804 -0.9855 11477TIP3 OH299535 10.194 4.435 4.498 -0.0531 0.2087 0.1146 11477TIP3 H199536 10.154 4.475 4.575 -0.2753 1.1135 -0.4508 11477TIP3 H299537 10.165 4.491 4.425 1.9777 0.7136 -0.3576 11478TIP3 OH299538 0.806 1.396 0.330 0.0739 -0.2530 0.1461 11478TIP3 H199539 0.804 1.334 0.257 -1.4195 1.1875 -1.1128 11478TIP3 H299540 0.773 1.346 0.405 -0.7378 -1.1078 -0.7509 11479TIP3 OH299541 10.365 6.988 1.599 -0.3536 0.2040 -0.0371 11479TIP3 H199542 10.321 6.932 1.663 -0.0511 0.1025 0.0827 11479TIP3 H299543 10.445 7.016 1.643 0.0582 -0.1950 -0.5196 11480TIP3 OH299544 5.081 8.293 0.154 0.2177 0.0866 -0.4497 11480TIP3 H199545 5.155 8.294 0.093 0.5655 0.7426 -0.0254 11480TIP3 H299546 5.026 8.365 0.126 -0.1052 -0.2073 -0.5720 11481TIP3 OH299547 2.076 2.002 0.911 -0.4625 0.7315 -0.2944 11481TIP3 H199548 2.000 2.017 0.967 1.0892 0.4439 2.0593 11481TIP3 H299549 2.068 1.910 0.885 -1.1742 0.8495 -0.5294 11482TIP3 OH299550 7.488 10.546 0.828 -0.2033 -0.0869 0.3961 11482TIP3 H199551 7.579 10.517 0.836 0.3825 0.1075 -3.4031 11482TIP3 H299552 7.445 10.510 0.905 3.1577 0.3638 2.7156 11483TIP3 OH299553 6.347 7.059 3.403 -0.0153 -0.6730 -0.3354 11483TIP3 H199554 6.432 7.037 3.440 0.6399 0.3887 -1.1266 11483TIP3 H299555 6.367 7.116 3.328 -1.5127 3.8564 2.3008 11484TIP3 OH299556 9.909 5.333 3.417 0.3891 0.4983 0.4368 11484TIP3 H199557 10.000 5.308 3.400 -0.0645 -1.0230 0.0487 11484TIP3 H299558 9.858 5.255 3.393 -1.0508 1.4340 0.3061 11485TIP3 OH299559 5.892 3.518 2.901 0.3643 -0.2159 0.5952 11485TIP3 H199560 5.846 3.510 2.984 -0.5265 -0.8990 0.0541 11485TIP3 H299561 5.843 3.462 2.841 0.6140 0.7569 -0.5552 11486TIP3 OH299562 3.559 4.634 2.900 0.4510 0.4156 -0.5067 11486TIP3 H199563 3.573 4.687 2.822 1.2123 1.0871 0.0718 11486TIP3 H299564 3.610 4.677 2.968 -0.5641 0.1001 0.4828 11487TIP3 OH299565 8.869 7.418 0.346 -0.0909 -0.5144 0.0795 11487TIP3 H199566 8.884 7.387 0.257 -0.2583 -3.1207 0.8835 11487TIP3 H299567 8.955 7.445 0.378 0.1218 -0.4486 -0.5427 11488TIP3 OH299568 4.683 4.480 10.600 0.1064 -0.3032 0.3801 11488TIP3 H199569 4.763 4.466 10.651 1.2016 -0.3715 -1.2645 11488TIP3 H299570 4.687 4.415 10.531 0.0519 1.4402 -1.3544 11489TIP3 OH299571 4.752 3.860 10.435 0.1399 -0.0654 -0.3741 11489TIP3 H199572 4.810 3.922 10.392 0.7693 -1.0607 -1.0197 11489TIP3 H299573 4.788 3.774 10.412 -1.9188 -0.7488 -1.2947 11490TIP3 OH299574 5.836 5.712 4.294 0.0329 -0.2531 0.0446 11490TIP3 H199575 5.876 5.713 4.381 -1.7913 0.7062 0.9394 11490TIP3 H299576 5.896 5.763 4.240 0.3730 0.5994 1.1725 11491TIP3 OH299577 10.679 5.510 3.291 -0.5701 0.1365 -0.2304 11491TIP3 H199578 10.730 5.461 3.226 1.2208 0.9901 0.4410 11491TIP3 H299579 10.649 5.444 3.353 0.7855 -0.3012 0.0063 11492TIP3 OH299580 0.950 10.286 9.982 0.4456 -0.2296 -0.4782 11492TIP3 H199581 0.993 10.280 9.896 -1.0793 0.1356 -1.3041 11492TIP3 H299582 0.857 10.297 9.961 0.1859 1.1482 1.1964 11493TIP3 OH299583 2.714 12.137 3.575 0.8743 0.9901 0.0966 11493TIP3 H199584 2.773 12.200 3.615 0.6448 1.8137 -0.8182 11493TIP3 H299585 2.628 12.179 3.576 -0.0497 -0.7233 2.6222 11494TIP3 OH299586 10.275 7.950 10.775 0.2567 0.8308 0.1995 11494TIP3 H199587 10.361 7.990 10.762 -0.1870 2.2603 1.4040 11494TIP3 H299588 10.241 7.991 10.855 -1.1178 -0.4579 0.3145 11495TIP3 OH299589 5.279 10.923 3.178 0.3252 -0.4413 0.3512 11495TIP3 H199590 5.295 10.845 3.230 -2.2505 -0.1154 1.8402 11495TIP3 H299591 5.293 10.996 3.239 0.6545 0.1530 -0.4154 11496TIP3 OH299592 6.486 12.255 12.979 -0.1641 -0.3339 -0.2238 11496TIP3 H199593 6.391 12.243 12.987 -0.4532 0.6477 -1.6915 11496TIP3 H299594 6.501 0.086 13.001 0.0208 0.2666 -2.5172 11497TIP3 OH299595 6.549 1.951 5.504 0.0497 -0.0116 0.1288 11497TIP3 H199596 6.611 1.882 5.527 0.1923 -0.5767 -1.7714 11497TIP3 H299597 6.532 1.938 5.411 -3.2416 -0.1313 0.6102 11498TIP3 OH299598 5.870 11.085 5.444 -0.3530 0.1826 -0.6083 11498TIP3 H199599 5.776 11.100 5.447 -0.3071 0.3794 -0.2335 11498TIP3 H299600 5.907 11.170 5.419 -0.1426 0.5671 0.9393 11499TIP3 OH299601 8.360 8.883 11.222 -0.2684 -0.0606 -0.4057 11499TIP3 H199602 8.284 8.920 11.179 -1.1610 -2.2686 -0.8810 11499TIP3 H299603 8.326 8.809 11.274 1.2714 0.1955 1.0977 11500TIP3 OH299604 10.167 1.227 4.832 0.7319 0.7065 -0.2706 11500TIP3 H199605 10.079 1.240 4.866 1.6036 1.4839 1.8942 11500TIP3 H299606 10.156 1.168 4.757 -1.6006 0.8304 -0.0911 11501TIP3 OH299607 2.501 5.187 11.921 0.6359 0.0961 0.8119 11501TIP3 H199608 2.572 5.215 11.863 1.3123 0.2190 1.6707 11501TIP3 H299609 2.461 5.268 11.952 -0.6126 0.0250 -0.5009 11502TIP3 OH299610 5.143 3.150 3.000 0.4767 -0.3963 0.7859 11502TIP3 H199611 5.089 3.226 2.979 0.7451 -0.2476 0.6414 11502TIP3 H299612 5.114 3.082 2.939 -1.1438 -1.0438 2.1765 11503TIP3 OH299613 5.258 1.001 4.423 0.0599 0.2017 0.1614 11503TIP3 H199614 5.287 0.910 4.428 -0.8455 -0.1053 -0.0303 11503TIP3 H299615 5.336 1.049 4.398 0.8937 -0.3238 1.6493 11504TIP3 OH299616 5.053 10.924 9.683 -0.5120 0.1721 0.0565 11504TIP3 H199617 4.990 10.986 9.647 -0.8211 0.2064 0.6303 11504TIP3 H299618 5.021 10.907 9.772 0.2327 0.1038 0.3211 11505TIP3 OH299619 11.874 11.216 9.414 -0.1239 0.3227 0.1743 11505TIP3 H199620 11.889 11.309 9.429 -0.8654 0.6090 -0.7345 11505TIP3 H299621 11.903 11.173 9.495 -0.2592 1.3840 0.8053 11506TIP3 OH299622 2.124 2.809 0.451 0.7776 0.3110 0.0114 11506TIP3 H199623 2.142 2.724 0.492 -1.2272 0.7311 1.9924 11506TIP3 H299624 2.043 2.839 0.494 -0.5646 1.6376 -3.1272 11507TIP3 OH299625 2.837 10.964 12.320 0.1896 0.2151 0.0234 11507TIP3 H199626 2.910 10.914 12.357 -0.3717 -0.2395 0.5179 11507TIP3 H299627 2.767 10.958 12.385 -1.3882 -1.8863 -1.7152 11508TIP3 OH299628 6.003 8.306 12.596 -0.3324 -0.0213 0.4220 11508TIP3 H199629 6.050 8.374 12.547 -0.9066 0.5985 0.7196 11508TIP3 H299630 5.916 8.342 12.609 -0.1446 -0.1084 2.0441 11509TIP3 OH299631 5.347 3.945 0.212 0.1989 -0.1200 0.1923 11509TIP3 H199632 5.339 3.892 0.133 -0.6186 -0.8861 0.7676 11509TIP3 H299633 5.429 3.915 0.252 0.1563 -0.3756 0.0922 11510TIP3 OH299634 9.343 9.224 8.918 -0.0499 -0.0758 -0.1923 11510TIP3 H199635 9.298 9.150 8.877 0.6181 -1.4281 1.3825 11510TIP3 H299636 9.293 9.241 8.997 0.9727 -0.2220 0.5018 11511TIP3 OH299637 3.755 10.869 11.774 -0.7337 -0.0147 0.0823 11511TIP3 H199638 3.741 10.807 11.846 -0.6498 0.6672 0.6970 11511TIP3 H299639 3.772 10.814 11.698 3.1748 -0.8231 1.3191 11512TIP3 OH299640 1.079 9.688 1.477 0.4531 0.1362 0.7249 11512TIP3 H199641 1.072 9.742 1.398 1.7044 -0.4410 0.1832 11512TIP3 H299642 1.052 9.601 1.449 1.0604 -0.1077 0.8849 11513TIP3 OH299643 7.266 11.240 2.012 0.4098 0.1384 0.4029 11513TIP3 H199644 7.304 11.166 2.059 0.9522 -1.8938 -2.8668 11513TIP3 H299645 7.339 11.301 1.999 0.4038 0.4036 1.5396 11514TIP3 OH299646 9.256 0.729 10.308 -0.0193 0.4777 0.2913 11514TIP3 H199647 9.334 0.682 10.278 -0.3035 1.0041 -1.4156 11514TIP3 H299648 9.286 0.782 10.381 0.7139 -0.9403 1.0624 11515TIP3 OH299649 6.308 6.399 11.151 0.0117 -0.0112 0.4725 11515TIP3 H199650 6.340 6.391 11.061 0.1504 1.2804 0.3943 11515TIP3 H299651 6.281 6.310 11.174 1.7116 -0.7478 -0.1873 11516TIP3 OH299652 3.543 1.278 11.393 0.3745 -0.7008 -0.2905 11516TIP3 H199653 3.487 1.277 11.470 -0.9113 1.0490 -1.1325 11516TIP3 H299654 3.579 1.189 11.388 0.3644 -0.9110 2.1788 11517TIP3 OH299655 2.618 3.681 0.151 0.2532 -0.6742 -0.3678 11517TIP3 H199656 2.607 3.748 0.084 1.7138 -0.7116 -0.6751 11517TIP3 H299657 2.573 3.716 0.228 -0.3829 -0.0856 -1.0006 11518TIP3 OH299658 10.361 7.991 0.199 0.3206 -0.2807 0.2345 11518TIP3 H199659 10.328 8.069 0.154 0.6714 -0.2068 0.1046 11518TIP3 H299660 10.355 7.922 0.133 -0.1342 -0.4016 0.3971 11519TIP3 OH299661 9.286 6.814 10.507 -0.4997 0.3044 0.1023 11519TIP3 H199662 9.207 6.762 10.500 -0.7598 0.4415 1.6077 11519TIP3 H299663 9.357 6.749 10.514 -0.4916 0.1841 -0.9437 11520TIP3 OH299664 10.507 11.368 3.548 -0.1077 0.3873 0.7652 11520TIP3 H199665 10.461 11.284 3.558 2.3479 -1.4538 -1.5914 11520TIP3 H299666 10.478 11.401 3.463 0.3078 0.9666 0.8422 11521TIP3 OH299667 8.309 11.578 12.453 -0.4833 0.0151 0.4547 11521TIP3 H199668 8.321 11.594 12.359 -0.8803 0.6112 0.4975 11521TIP3 H299669 8.260 11.496 12.457 -0.6285 0.0837 0.1340 11522TIP3 OH299670 11.168 2.027 11.657 0.2692 0.0545 -0.2593 11522TIP3 H199671 11.209 2.076 11.728 -3.4990 0.0364 2.2751 11522TIP3 H299672 11.118 2.092 11.608 -0.2046 -0.4235 -0.4326 11523TIP3 OH299673 8.990 10.654 11.299 0.3502 0.1874 -1.3394 11523TIP3 H199674 9.071 10.692 11.333 -0.5744 0.6748 0.4596 11523TIP3 H299675 8.966 10.587 11.362 -0.3170 -0.4258 -2.2098 11524TIP3 OH299676 8.725 11.514 10.218 0.1273 -0.1451 -0.6880 11524TIP3 H199677 8.638 11.518 10.180 -0.0312 -1.2311 -0.4538 11524TIP3 H299678 8.717 11.452 10.290 0.6021 1.3010 0.6601 11525TIP3 OH299679 2.533 10.553 9.746 -0.3804 0.6159 -0.1279 11525TIP3 H199680 2.502 10.627 9.694 -1.3882 -0.8584 -1.7760 11525TIP3 H299681 2.527 10.478 9.686 -0.3673 -0.9754 1.7433 11526TIP3 OH299682 5.191 3.392 12.363 0.0189 -0.0784 0.0377 11526TIP3 H199683 5.211 3.374 12.455 -2.1047 -0.1208 0.5294 11526TIP3 H299684 5.275 3.418 12.325 1.3382 -1.9413 1.5071 11527TIP3 OH299685 8.416 2.945 4.550 -0.1842 -0.4824 0.5226 11527TIP3 H199686 8.335 2.901 4.524 -0.3263 -1.4820 2.4212 11527TIP3 H299687 8.477 2.873 4.568 0.3184 0.1669 1.4942 11528TIP3 OH299688 9.846 9.895 3.443 0.3291 0.3684 0.8050 11528TIP3 H199689 9.866 9.986 3.420 -1.5818 0.6004 -0.1265 11528TIP3 H299690 9.790 9.902 3.521 -2.1569 0.2383 -0.8531 11529TIP3 OH299691 4.681 9.672 0.453 0.1197 -0.0408 -0.3884 11529TIP3 H199692 4.674 9.754 0.404 0.4453 1.7213 2.2918 11529TIP3 H299693 4.601 9.625 0.431 -0.0533 0.9315 -2.0509 11530TIP3 OH299694 0.138 8.909 12.932 -0.1632 -0.4170 -0.3624 11530TIP3 H199695 0.194 8.837 12.901 -0.3188 -1.0151 0.6725 11530TIP3 H299696 0.140 8.974 12.862 -0.2721 -1.5707 -1.4635 11531TIP3 OH299697 1.014 3.618 4.330 0.3623 0.4003 0.0379 11531TIP3 H199698 1.007 3.630 4.236 -0.4600 0.6631 0.1231 11531TIP3 H299699 1.025 3.523 4.341 -3.7998 -0.3068 -0.1803 11532TIP3 OH299700 11.661 3.759 3.421 -0.3475 0.0194 -0.1785 11532TIP3 H199701 11.657 3.666 3.401 0.0602 -0.1012 0.3063 11532TIP3 H299702 11.619 3.801 3.345 -1.3854 -0.6016 0.0302 11533TIP3 OH299703 1.156 11.930 0.918 -0.2967 -0.0852 -0.0332 11533TIP3 H199704 1.137 11.957 1.008 -0.0824 0.8721 -0.2653 11533TIP3 H299705 1.139 11.836 0.918 -0.1239 -0.1405 1.0586 11534TIP3 OH299706 5.199 7.896 11.757 0.7679 -0.2791 -0.2768 11534TIP3 H199707 5.105 7.889 11.739 0.6691 1.6304 -0.7025 11534TIP3 H299708 5.236 7.814 11.725 -0.8989 -1.6255 1.0487 11535TIP3 OH299709 8.666 8.905 8.838 0.0168 0.7368 0.2657 11535TIP3 H199710 8.622 8.863 8.912 -0.8691 1.0418 -0.0720 11535TIP3 H299711 8.648 8.998 8.850 -1.0166 0.7152 -0.8660 11536TIP3 OH299712 0.006 3.294 12.055 0.4164 0.3448 -0.4597 11536TIP3 H199713 0.014 3.202 12.029 -0.9884 0.1868 -0.4313 11536TIP3 H299714 0.094 3.319 12.082 0.3701 -1.7435 2.0746 11537TIP3 OH299715 10.579 1.506 13.954 -0.3281 0.4782 0.2581 11537TIP3 H199716 10.513 1.558 13.908 0.7510 1.4311 -0.2358 11537TIP3 H299717 10.555 1.514 14.046 0.3309 2.6179 0.2910 11538TIP3 OH299718 4.323 0.562 5.423 0.2933 0.5789 0.0847 11538TIP3 H199719 4.332 0.547 5.517 -0.3211 -1.4937 -0.1278 11538TIP3 H299720 4.322 0.657 5.414 -0.6106 0.8403 2.2574 11539TIP3 OH299721 6.801 0.200 2.684 0.2369 0.0738 -0.2357 11539TIP3 H199722 6.735 0.159 2.741 0.1157 0.5671 -0.0154 11539TIP3 H299723 6.840 0.268 2.739 0.8893 -0.1793 -0.3863 11540TIP3 OH299724 5.685 7.914 13.006 -0.4419 0.0196 0.0924 11540TIP3 H199725 5.754 7.873 13.058 -2.3172 -3.1629 0.3248 11540TIP3 H299726 5.729 7.943 12.926 1.2211 -1.7773 0.2903 11541TIP3 OH299727 0.046 11.282 3.416 0.2547 -0.0750 -0.1742 11541TIP3 H199728 0.018 11.353 3.474 -0.3744 0.7834 -1.4597 11541TIP3 H299729 0.117 11.238 3.463 0.1126 0.9161 1.0017 11542TIP3 OH299730 3.625 2.777 2.449 -0.3635 0.4180 0.4010 11542TIP3 H199731 3.689 2.715 2.484 0.0332 0.8559 0.4661 11542TIP3 H299732 3.577 2.808 2.525 -0.3657 0.4117 0.4022 11543TIP3 OH299733 10.644 1.116 12.600 -0.1876 -0.3990 -0.0340 11543TIP3 H199734 10.617 1.116 12.692 4.2161 -0.6863 1.4894 11543TIP3 H299735 10.677 1.028 12.585 0.2491 -0.0093 -1.5307 11544TIP3 OH299736 6.626 11.672 5.643 0.4604 -0.3280 0.2528 11544TIP3 H199737 6.643 11.726 5.720 -0.2034 -0.5647 0.5703 11544TIP3 H299738 6.704 11.684 5.588 0.3312 0.9283 0.3245 11545TIP3 OH299739 5.840 7.952 3.799 0.3851 -0.5203 0.0786 11545TIP3 H199740 5.869 7.890 3.866 1.1482 -2.1478 -1.6413 11545TIP3 H299741 5.793 7.898 3.735 -1.3127 1.1468 -0.1654 11546TIP3 OH299742 5.941 4.609 12.357 0.3620 0.0733 0.2283 11546TIP3 H199743 5.896 4.597 12.274 0.1514 -0.1889 0.3809 11546TIP3 H299744 5.914 4.697 12.386 0.1128 0.0017 0.2172 11547TIP3 OH299745 7.197 9.026 4.644 0.3627 0.0157 0.0777 11547TIP3 H199746 7.198 9.099 4.705 1.9900 0.0487 0.0473 11547TIP3 H299747 7.126 8.969 4.676 -0.7130 1.4192 0.2726 11548TIP3 OH299748 8.847 8.991 0.059 -0.2475 0.3595 -0.4711 11548TIP3 H199749 8.803 9.007 14.208 -1.6347 0.1031 0.1728 11548TIP3 H299750 8.934 9.031 0.048 0.6695 -1.9965 -2.9740 11549TIP3 OH299751 10.752 7.244 12.827 0.3093 0.3235 0.3594 11549TIP3 H199752 10.837 7.279 12.800 -0.2066 0.7788 -0.7318 11549TIP3 H299753 10.702 7.321 12.856 0.0649 0.1419 0.4237 11550TIP3 OH299754 6.272 6.684 1.587 0.4384 -0.2726 0.1126 11550TIP3 H199755 6.333 6.616 1.617 1.3915 0.8859 0.8731 11550TIP3 H299756 6.328 6.746 1.540 -0.5310 -0.3559 -1.2087 11551TIP3 OH299757 7.631 5.453 13.208 -0.0917 0.6225 0.2417 11551TIP3 H199758 7.584 5.394 13.148 0.7497 0.8050 -0.6200 11551TIP3 H299759 7.566 5.518 13.233 -1.2178 -0.9496 1.6638 11552TIP3 OH299760 8.378 5.136 13.757 -0.3234 0.1910 -0.2720 11552TIP3 H199761 8.459 5.139 13.706 -0.5401 -1.2086 -0.7349 11552TIP3 H299762 8.310 5.120 13.692 -0.6223 -1.4662 0.4038 11553TIP3 OH299763 4.224 6.388 2.398 0.2769 -0.3837 -0.1814 11553TIP3 H199764 4.191 6.362 2.484 0.9041 1.1292 0.5540 11553TIP3 H299765 4.182 6.327 2.337 -2.0177 -0.0602 0.9420 11554TIP3 OH299766 5.951 10.757 2.023 -0.3037 0.3904 -0.0827 11554TIP3 H199767 5.972 10.734 1.933 0.0399 -2.5928 0.6429 11554TIP3 H299768 6.032 10.795 2.058 -0.2812 1.0864 -0.8797 11555TIP3 OH299769 10.982 3.654 0.359 0.6114 -0.5191 -0.2781 11555TIP3 H199770 11.067 3.698 0.347 -0.5643 1.9611 -0.1724 11555TIP3 H299771 10.927 3.720 0.402 -1.1962 -2.2926 0.2692 11556TIP3 OH299772 1.118 1.439 3.648 -0.3715 0.7180 -0.0697 11556TIP3 H199773 1.055 1.432 3.720 -0.5588 -1.3505 -0.3716 11556TIP3 H299774 1.125 1.533 3.631 -1.0925 1.1888 1.9567 11557TIP3 OH299775 7.512 0.951 9.771 0.3034 -0.0496 0.1754 11557TIP3 H199776 7.436 0.990 9.813 0.8232 2.9183 -1.3820 11557TIP3 H299777 7.578 0.945 9.841 -0.8558 -1.3578 1.2031 11558TIP3 OH299778 10.977 11.645 1.665 0.6031 0.6731 -0.0631 11558TIP3 H199779 11.033 11.567 1.670 -0.1200 0.1976 0.7676 11558TIP3 H299780 10.933 11.637 1.580 -1.4587 -1.2420 1.0974 11559TIP3 OH299781 5.429 0.845 3.659 -0.5556 -0.2900 -0.9584 11559TIP3 H199782 5.504 0.861 3.601 -0.5674 1.2888 -0.5720 11559TIP3 H299783 5.440 0.754 3.687 1.7913 0.1599 -0.1455 11560TIP3 OH299784 11.367 5.508 12.636 -0.5236 0.2136 -0.5073 11560TIP3 H199785 11.463 5.507 12.634 -0.4529 -1.4641 1.0711 11560TIP3 H299786 11.343 5.416 12.627 -1.8526 0.2410 2.0595 11561TIP3 OH299787 7.374 8.831 0.584 0.3152 0.3903 -0.3933 11561TIP3 H199788 7.344 8.740 0.589 -0.1206 0.4410 -1.7665 11561TIP3 H299789 7.383 8.857 0.676 0.3896 -1.0080 0.0307 11562TIP3 OH299790 4.023 10.099 1.409 0.0110 0.1763 -0.1686 11562TIP3 H199791 4.097 10.073 1.464 -1.4058 -0.9265 1.3283 11562TIP3 H299792 3.999 10.020 1.361 -1.3556 -0.0308 0.7998 11563TIP3 OH299793 6.883 12.145 12.983 -0.6047 -0.3323 -0.4007 11563TIP3 H199794 6.888 12.066 12.930 -0.0644 -0.5703 -0.0014 11563TIP3 H299795 6.971 12.155 13.021 0.0345 1.6909 -2.2132 11564TIP3 OH299796 9.884 3.649 1.622 0.2683 -0.3652 -0.2971 11564TIP3 H199797 9.894 3.711 1.550 0.6403 -0.3681 -0.2503 11564TIP3 H299798 9.948 3.678 1.687 1.0984 -1.3445 -0.6613 11565TIP3 OH299799 9.315 6.268 0.841 0.3325 0.7316 0.5935 11565TIP3 H199800 9.324 6.352 0.796 2.8435 0.0252 -0.4143 11565TIP3 H299801 9.251 6.219 0.790 1.8957 0.5779 -1.3493 11566TIP3 OH299802 7.156 1.519 10.087 -0.2975 -0.6201 0.0300 11566TIP3 H199803 7.245 1.547 10.067 0.3283 -1.9686 0.7522 11566TIP3 H299804 7.156 1.425 10.068 -1.5684 -0.6432 0.0641 11567TIP3 OH299805 5.021 12.160 12.085 -0.1445 -0.5285 -0.3691 11567TIP3 H199806 5.055 12.078 12.120 3.3134 0.8500 -0.0621 11567TIP3 H299807 5.014 12.145 11.991 0.7027 -1.1329 -0.3500 11568TIP3 OH299808 11.130 2.844 4.791 -0.0544 0.0900 0.4225 11568TIP3 H199809 11.133 2.857 4.696 1.0615 -0.2843 0.3945 11568TIP3 H299810 11.215 2.875 4.822 0.2709 -1.3974 1.0810 11569TIP3 OH299811 3.389 11.811 11.657 -0.2536 0.5008 0.6691 11569TIP3 H199812 3.411 11.827 11.748 0.5859 0.6441 0.4472 11569TIP3 H299813 3.371 11.899 11.622 -2.5845 0.2838 1.1798 11570TIP3 OH299814 9.141 6.194 12.854 -0.4335 0.1121 0.3245 11570TIP3 H199815 9.110 6.113 12.896 1.3895 0.2291 2.0441 11570TIP3 H299816 9.105 6.264 12.908 -0.0318 0.3564 0.2800 11571TIP3 OH299817 10.031 4.194 3.439 0.4695 -0.1814 0.2548 11571TIP3 H199818 9.945 4.236 3.438 -0.5784 -2.1897 0.3023 11571TIP3 H299819 10.058 4.195 3.531 -0.8649 -2.0566 0.7114 11572TIP3 OH299820 9.057 5.282 13.663 -0.0832 -0.7051 -0.5594 11572TIP3 H199821 9.032 5.215 13.598 -0.4326 -0.6562 -0.4788 11572TIP3 H299822 8.979 5.337 13.671 0.0407 -0.5749 -0.2648 11573TIP3 OH299823 0.358 11.152 4.462 0.4335 0.5413 0.3448 11573TIP3 H199824 0.296 11.083 4.439 -0.2961 0.7386 1.5753 11573TIP3 H299825 0.350 11.159 4.557 3.8328 -0.7909 0.8432 11574TIP3 OH299826 0.373 9.876 0.258 0.0167 0.1918 -0.5332 11574TIP3 H199827 0.372 9.817 0.334 0.7543 0.1771 -0.5282 11574TIP3 H299828 0.463 9.908 0.255 -0.2195 0.8127 -0.9273 11575TIP3 OH299829 4.249 8.710 13.151 -0.0376 -0.2987 0.6731 11575TIP3 H199830 4.339 8.742 13.155 0.6876 -2.1876 0.5657 11575TIP3 H299831 4.207 8.747 13.228 1.4583 -1.1005 1.9350 11576TIP3 OH299832 6.812 2.898 13.742 0.4138 0.1630 -0.0444 11576TIP3 H199833 6.770 2.891 13.827 -1.7514 -1.2373 -1.1368 11576TIP3 H299834 6.859 2.815 13.731 -1.4202 -0.7874 -1.1874 11577TIP3 OH299835 7.355 2.707 0.929 0.0444 -0.1410 0.1785 11577TIP3 H199836 7.358 2.689 0.835 -0.2269 1.9949 -0.2982 11577TIP3 H299837 7.417 2.645 0.967 0.7147 -0.5633 -1.5044 11578TIP3 OH299838 10.560 0.450 11.273 -0.5455 0.2467 0.4520 11578TIP3 H199839 10.477 0.448 11.227 0.5628 1.2792 -1.7569 11578TIP3 H299840 10.624 0.476 11.206 1.2253 1.5891 2.5205 11579TIP3 OH299841 10.688 10.487 2.214 0.2621 0.1939 -0.4698 11579TIP3 H199842 10.715 10.497 2.123 -0.4319 2.6738 -0.4737 11579TIP3 H299843 10.769 10.494 2.265 0.5157 -0.0644 -0.8361 11580TIP3 OH299844 11.038 3.923 13.903 -0.2252 0.1449 -0.4577 11580TIP3 H199845 11.010 3.904 13.814 -1.9208 -0.4860 0.1644 11580TIP3 H299846 11.049 4.018 13.906 -2.9699 0.5589 -0.6459 11581TIP3 OH299847 9.319 1.521 3.415 0.0899 0.4532 -0.2498 11581TIP3 H199848 9.255 1.559 3.354 1.3289 -0.1069 -1.9529 11581TIP3 H299849 9.303 1.427 3.411 0.0402 0.4259 0.4814 11582TIP3 OH299850 7.702 1.464 2.109 -0.1230 -0.0384 -0.4108 11582TIP3 H199851 7.629 1.465 2.048 0.0017 -1.0132 -0.5813 11582TIP3 H299852 7.773 1.421 2.061 -0.6456 -2.8024 1.1046 11583TIP3 OH299853 10.491 6.805 0.337 0.1832 0.4059 -0.2892 11583TIP3 H199854 10.575 6.840 0.367 -0.2353 0.9110 0.3200 11583TIP3 H299855 10.513 6.719 0.300 1.0622 0.8158 -0.7717 11584TIP3 OH299856 10.532 10.709 12.024 -0.4933 -0.5895 -0.2625 11584TIP3 H199857 10.465 10.700 12.092 -0.1958 0.1762 0.1460 11584TIP3 H299858 10.607 10.747 12.069 -0.9437 1.8048 -1.3817 11585TIP3 OH299859 0.656 4.770 9.883 0.6682 0.0258 0.1403 11585TIP3 H199860 0.716 4.721 9.828 0.1476 -1.3631 0.7687 11585TIP3 H299861 0.674 4.740 9.972 -0.2604 0.3398 0.4466 11586TIP3 OH299862 5.605 9.695 0.316 0.1714 0.4593 0.0074 11586TIP3 H199863 5.577 9.716 0.227 -0.1311 -1.5949 -0.4218 11586TIP3 H299864 5.556 9.616 0.339 2.8189 -1.1270 0.6429 11587TIP3 OH299865 12.225 10.005 13.830 0.0701 -0.2903 -0.1170 11587TIP3 H199866 12.211 10.091 13.790 -0.2636 -0.5256 -0.5147 11587TIP3 H299867 12.174 9.944 13.775 -0.7444 -0.5651 0.9143 11588TIP3 OH299868 4.769 9.551 11.200 0.4031 -0.7557 -0.2375 11588TIP3 H199869 4.726 9.566 11.116 -0.6401 0.3787 0.4670 11588TIP3 H299870 4.732 9.469 11.232 0.3813 -0.8952 -0.6144 11589TIP3 OH299871 11.989 7.697 12.672 -0.6818 0.1708 -0.2564 11589TIP3 H199872 12.074 7.733 12.646 0.9305 -2.2840 1.2360 11589TIP3 H299873 11.957 7.654 12.592 -0.1331 0.4176 -0.6205 11590TIP3 OH299874 3.564 6.202 12.238 -0.5340 0.0925 0.1099 11590TIP3 H199875 3.659 6.197 12.251 -0.4742 -0.4027 -0.4899 11590TIP3 H299876 3.553 6.249 12.156 -0.8571 1.4075 0.8817 11591TIP3 OH299877 5.349 10.002 5.226 -0.1924 -0.0559 -0.1245 11591TIP3 H199878 5.321 9.938 5.160 -4.0345 0.5404 0.7269 11591TIP3 H299879 5.334 9.958 5.310 1.5770 0.3794 0.4781 11592TIP3 OH299880 0.082 2.011 8.649 0.2418 0.0650 0.5590 11592TIP3 H199881 0.160 1.957 8.662 0.4247 0.4127 0.9090 11592TIP3 H299882 0.115 2.093 8.613 -0.1353 -0.4168 -0.9355 11593TIP3 OH299883 11.626 1.755 5.906 0.8824 0.8930 0.3470 11593TIP3 H199884 11.706 1.706 5.925 0.5170 0.9464 2.2971 11593TIP3 H299885 11.592 1.778 5.993 -2.5593 -1.2494 -0.2279 11594TIP3 OH299886 5.256 9.683 0.377 0.2138 -0.0485 -0.1694 11594TIP3 H199887 5.310 9.616 0.335 -0.7103 0.2055 -1.9089 11594TIP3 H299888 5.318 9.743 0.417 1.1844 -0.3013 -1.2400 11595TIP3 OH299889 2.786 8.208 10.510 -0.1891 -0.4485 -0.3968 11595TIP3 H199890 2.836 8.227 10.590 0.0510 -0.0829 -0.6314 11595TIP3 H299891 2.695 8.223 10.535 -0.0644 0.2964 -0.3669 11596TIP3 OH299892 6.273 10.273 10.550 -0.1804 0.0652 -0.4951 11596TIP3 H199893 6.320 10.352 10.523 -0.4162 1.2377 2.1885 11596TIP3 H299894 6.192 10.274 10.499 -0.0587 1.4206 -0.7088 11597TIP3 OH299895 9.440 1.565 3.121 0.0777 0.0140 0.0010 11597TIP3 H199896 9.516 1.519 3.084 -0.5287 -0.3687 -0.8057 11597TIP3 H299897 9.368 1.502 3.111 -0.8667 1.2733 -1.5090 11598TIP3 OH299898 3.009 7.493 3.934 -0.2574 -0.3113 1.0539 11598TIP3 H199899 3.023 7.526 3.845 0.1451 0.1151 1.2659 11598TIP3 H299900 2.919 7.519 3.955 -0.3120 -0.3030 0.8157 11599TIP3 OH299901 2.419 4.480 12.463 -0.5156 -0.0652 -0.5530 11599TIP3 H199902 2.372 4.397 12.465 -0.7255 0.0479 -0.8409 11599TIP3 H299903 2.506 4.459 12.498 -0.3270 -0.5575 -1.3015 11600TIP3 OH299904 8.930 12.253 1.963 -0.0782 -0.5755 0.3953 11600TIP3 H199905 8.899 12.219 2.047 0.3293 -3.1588 -0.4138 11600TIP3 H299906 8.861 12.230 1.901 -0.5581 1.6547 0.0423 11601TIP3 OH299907 8.465 12.208 0.197 -0.0660 0.1997 -0.1037 11601TIP3 H199908 8.422 0.013 0.252 2.0338 0.8103 0.9203 11601TIP3 H299909 8.520 12.159 0.258 -1.1366 -2.1776 -0.9482 11602TIP3 OH299910 7.088 2.089 13.061 0.5781 0.2345 0.0735 11602TIP3 H199911 7.056 2.052 13.144 0.5227 0.3422 0.1016 11602TIP3 H299912 7.101 2.182 13.081 -0.5717 0.5048 -0.3644 11603TIP3 OH299913 7.634 10.338 3.115 -0.2253 0.0263 0.2778 11603TIP3 H199914 7.546 10.350 3.151 0.3903 -0.9278 2.2088 11603TIP3 H299915 7.648 10.244 3.117 0.9715 0.1959 0.2885 11604TIP3 OH299916 3.119 8.129 13.401 0.2239 -0.1647 -0.3801 11604TIP3 H199917 3.182 8.159 13.467 -0.1629 1.9025 -0.8793 11604TIP3 H299918 3.033 8.138 13.443 0.1109 -1.1635 -0.3606 11605TIP3 OH299919 1.332 6.211 1.056 0.2579 0.3819 -0.5614 11605TIP3 H199920 1.263 6.199 0.991 1.2370 -0.6170 -1.4441 11605TIP3 H299921 1.352 6.123 1.086 0.0278 0.8044 0.9132 11606TIP3 OH299922 1.103 8.864 2.767 -0.2023 0.0016 -0.2909 11606TIP3 H199923 1.026 8.808 2.758 -2.4640 3.0122 -1.7026 11606TIP3 H299924 1.131 8.881 2.677 1.2411 0.1086 0.1535 11607TIP3 OH299925 7.273 0.685 13.748 0.1007 -0.1653 -0.3744 11607TIP3 H199926 7.196 0.739 13.766 -0.2763 -1.3248 1.9430 11607TIP3 H299927 7.328 0.740 13.692 -1.6565 1.3414 -0.7352 11608TIP3 OH299928 2.701 4.172 13.649 0.6145 0.3782 -0.5964 11608TIP3 H199929 2.721 4.235 13.579 1.3644 0.0021 -0.7383 11608TIP3 H299930 2.640 4.110 13.608 0.9561 0.2281 -0.8898 11609TIP3 OH299931 2.303 7.660 3.204 0.7940 0.4942 -0.1938 11609TIP3 H199932 2.248 7.666 3.282 -0.2505 0.6406 -0.9156 11609TIP3 H299933 2.361 7.736 3.209 -0.1124 1.1967 -0.1838 11610TIP3 OH299934 5.842 9.743 8.649 0.6479 -0.1643 -0.0568 11610TIP3 H199935 5.763 9.791 8.672 -1.2319 -1.3192 -3.3870 11610TIP3 H299936 5.882 9.794 8.579 0.6424 -1.5353 -1.0948 11611TIP3 OH299937 11.446 10.725 10.489 0.4567 -0.2127 -0.2011 11611TIP3 H199938 11.442 10.674 10.408 -0.0944 0.2734 -0.4772 11611TIP3 H299939 11.498 10.802 10.466 -0.2914 0.2759 -0.2891 11612TIP3 OH299940 9.490 11.493 1.139 -0.0652 0.2636 -0.1032 11612TIP3 H199941 9.491 11.576 1.093 -0.9599 1.0817 1.2467 11612TIP3 H299942 9.517 11.428 1.074 1.0835 1.6511 -1.0644 11613TIP3 OH299943 11.728 1.552 11.086 -0.4523 0.0304 -0.0460 11613TIP3 H199944 11.653 1.567 11.144 -1.2696 0.5174 -1.2104 11613TIP3 H299945 11.725 1.458 11.067 -0.0469 -0.1793 0.8488 11614TIP3 OH299946 1.382 10.023 12.915 0.5170 0.0397 0.0677 11614TIP3 H199947 1.328 10.102 12.922 -2.2847 -1.8358 1.9223 11614TIP3 H299948 1.451 10.035 12.980 -0.6691 0.4861 1.2990 11615TIP3 OH299949 4.377 12.050 1.254 0.0469 -0.6888 -0.5689 11615TIP3 H199950 4.431 11.983 1.295 1.2959 -0.9218 -2.4829 11615TIP3 H299951 4.317 12.079 1.324 1.1759 -1.9629 0.9955 11616TIP3 OH299952 9.615 9.349 11.306 0.9203 0.2380 -0.1387 11616TIP3 H199953 9.681 9.397 11.356 0.0414 1.7122 -0.3258 11616TIP3 H299954 9.564 9.302 11.372 0.5710 1.1464 0.2511 11617TIP3 OH299955 3.413 11.296 1.587 0.8526 0.6098 -0.2483 11617TIP3 H199956 3.395 11.334 1.501 1.9753 0.7872 -0.4192 11617TIP3 H299957 3.433 11.371 1.643 1.2962 0.4135 -0.1375 11618TIP3 OH299958 7.061 0.186 3.326 -0.0252 0.4546 0.2973 11618TIP3 H199959 7.014 0.109 3.357 0.5061 0.2223 0.5351 11618TIP3 H299960 6.999 0.229 3.267 -0.8079 0.5646 1.1794 11619TIP3 OH299961 2.188 2.418 2.462 -0.9911 0.0145 0.1191 11619TIP3 H199962 2.246 2.448 2.532 -0.0570 -0.8020 -0.2679 11619TIP3 H299963 2.116 2.481 2.461 0.4769 1.7716 -0.1584 11620TIP3 OH299964 4.763 2.350 2.368 0.2167 0.6745 0.3338 11620TIP3 H199965 4.784 2.257 2.354 0.6289 0.7841 0.2083 11620TIP3 H299966 4.814 2.375 2.445 1.1808 1.1453 -0.4297 11621TIP3 OH299967 3.513 1.778 9.790 -0.1962 -0.6134 -0.1446 11621TIP3 H199968 3.597 1.804 9.829 0.6836 -2.8759 -0.4042 11621TIP3 H299969 3.470 1.861 9.769 0.0835 0.7494 3.8482 11622TIP3 OH299970 9.776 4.508 2.102 -0.3842 -0.3025 0.1257 11622TIP3 H199971 9.792 4.587 2.051 0.3370 -0.9589 -0.7013 11622TIP3 H299972 9.765 4.439 2.037 1.5845 -1.3567 0.8170 11623TIP3 OH299973 2.265 0.493 8.963 -0.2430 -0.1864 -0.4338 11623TIP3 H199974 2.183 0.512 8.917 -1.5021 1.5785 2.2305 11623TIP3 H299975 2.267 0.398 8.971 -1.3449 -0.3449 -1.7167 11624TIP3 OH299976 6.933 11.014 13.317 0.5209 -0.3886 0.1299 11624TIP3 H199977 6.941 11.007 13.412 -2.0376 -1.8615 0.3073 11624TIP3 H299978 6.875 11.088 13.303 -2.1243 -2.3400 -0.0002 11625TIP3 OH299979 3.441 4.562 11.630 -0.7137 0.0150 0.2426 11625TIP3 H199980 3.433 4.540 11.723 -2.2098 -0.1534 0.1004 11625TIP3 H299981 3.483 4.648 11.629 0.5577 -0.5637 1.0000 11626TIP3 OH299982 0.962 2.315 12.300 -0.1620 -0.2848 -0.1936 11626TIP3 H199983 1.017 2.241 12.274 1.0486 0.5422 -0.0152 11626TIP3 H299984 0.902 2.327 12.226 0.6808 -0.4334 -0.9183 11627TIP3 OH299985 7.571 2.137 4.714 -0.2868 0.2730 0.0466 11627TIP3 H199986 7.638 2.069 4.722 -1.8315 -1.3862 -0.2973 11627TIP3 H299987 7.549 2.138 4.621 0.1300 1.6979 -0.0522 11628TIP3 OH299988 8.781 6.795 0.081 0.2430 -0.2164 -0.2666 11628TIP3 H199989 8.797 6.787 14.220 -0.9274 -0.6768 -0.4316 11628TIP3 H299990 8.857 6.754 0.122 1.3559 1.0449 -0.9782 11629TIP3 OH299991 10.277 5.752 3.458 -0.2829 0.0193 0.1118 11629TIP3 H199992 10.342 5.774 3.525 0.7714 0.0004 -0.8776 11629TIP3 H299993 10.245 5.666 3.483 1.7479 -1.0079 -0.5944 11630TIP3 OH299994 11.862 7.533 3.085 -0.0790 0.1862 0.1381 11630TIP3 H199995 11.868 7.596 3.157 -1.8925 1.5973 -0.8383 11630TIP3 H299996 11.827 7.453 3.125 0.5901 0.3647 1.1003 11631TIP3 OH299997 10.820 4.818 10.025 -0.3830 -0.4557 -0.3952 11631TIP3 H199998 10.827 4.727 9.997 -0.7557 -0.8359 0.7267 11631TIP3 H299999 10.873 4.823 10.104 0.3976 0.5332 -0.9598 11632TIP3 OH2 0 0.374 6.334 2.641 -0.2628 -0.2186 0.0334 11632TIP3 H1 1 0.319 6.366 2.570 1.0144 1.8060 -0.1284 11632TIP3 H2 2 0.357 6.240 2.645 -2.1389 0.0172 -1.3528 11633TIP3 OH2 3 0.201 1.402 10.089 0.8345 -0.0706 -0.2480 11633TIP3 H1 4 0.151 1.375 10.011 -0.0888 -0.7069 0.5372 11633TIP3 H2 5 0.257 1.326 10.108 0.5355 -0.2056 0.1142 11634TIP3 OH2 6 3.436 11.735 4.249 -0.6007 0.6323 -0.5798 11634TIP3 H1 7 3.480 11.745 4.334 -1.2245 -0.8816 -0.0420 11634TIP3 H2 8 3.507 11.738 4.185 -0.0311 1.0151 0.0529 11635TIP3 OH2 9 5.701 0.529 3.537 0.4252 0.1034 -0.5977 11635TIP3 H1 10 5.629 0.466 3.530 -0.8133 1.2454 0.9927 11635TIP3 H2 11 5.749 0.520 3.455 -1.1624 -1.1618 -1.4421 11636TIP3 OH2 12 11.774 1.546 2.694 -0.8176 0.2424 0.0658 11636TIP3 H1 13 11.708 1.600 2.652 -0.9259 0.0005 -0.0784 11636TIP3 H2 14 11.830 1.608 2.741 0.2250 0.6969 -1.6643 11637TIP3 OH2 15 12.256 6.326 2.519 0.6582 0.6667 -0.8314 11637TIP3 H1 16 12.244 6.318 2.424 -1.6953 -0.3322 -0.5259 11637TIP3 H2 17 12.216 6.411 2.540 3.1103 1.9317 -0.9279 11638TIP3 OH2 18 2.323 4.292 11.073 0.1671 -0.2589 -0.2012 11638TIP3 H1 19 2.235 4.262 11.094 0.7927 -1.6969 0.5041 11638TIP3 H2 20 2.356 4.331 11.154 -0.0997 1.0399 -0.6970 11639TIP3 OH2 21 5.124 3.836 4.517 -0.7095 0.9470 -0.1356 11639TIP3 H1 22 5.152 3.770 4.582 2.6556 0.7303 -1.5683 11639TIP3 H2 23 5.030 3.845 4.531 -0.6964 -1.4701 2.5662 11640TIP3 OH2 24 4.172 9.854 2.327 -0.5881 -0.4957 0.0388 11640TIP3 H1 25 4.091 9.866 2.377 0.0137 0.0516 0.9039 11640TIP3 H2 26 4.222 9.789 2.376 -0.3493 -0.5842 -0.3158 11641TIP3 OH2 27 1.638 0.972 1.561 0.4246 0.2117 -0.1282 11641TIP3 H1 28 1.607 0.889 1.524 -2.3148 1.3440 -0.5643 11641TIP3 H2 29 1.561 1.011 1.601 1.1448 3.4367 -1.5688 11642TIP3 OH2 30 2.978 6.188 10.452 0.5919 -0.5595 -0.0863 11642TIP3 H1 31 2.898 6.241 10.441 0.9280 -0.2355 -1.0404 11642TIP3 H2 32 3.002 6.162 10.364 1.9658 -0.0175 0.0980 11643TIP3 OH2 33 10.157 11.079 1.057 -0.2223 -0.2979 -0.1545 11643TIP3 H1 34 10.195 11.151 1.107 0.1660 -0.2949 -0.4479 11643TIP3 H2 35 10.162 11.003 1.115 1.5368 -0.6300 -0.6803 11644TIP3 OH2 36 6.706 2.298 0.878 -0.0067 -0.2111 0.5447 11644TIP3 H1 37 6.689 2.377 0.828 -1.8744 0.3910 2.0069 11644TIP3 H2 38 6.746 2.329 0.959 -1.9349 -0.5420 1.6980 11645TIP3 OH2 39 10.073 2.370 2.730 -0.1347 0.4353 0.0944 11645TIP3 H1 40 10.057 2.462 2.707 0.2767 0.0079 -2.0304 11645TIP3 H2 41 10.093 2.327 2.647 1.3135 -1.2633 1.2473 11646TIP3 OH2 42 8.084 11.589 4.614 -0.5850 0.0788 -0.0744 11646TIP3 H1 43 8.179 11.581 4.620 -0.5136 -0.9134 -1.8005 11646TIP3 H2 44 8.070 11.643 4.536 -1.4409 -0.6407 -0.4277 11647TIP3 OH2 45 6.559 10.746 3.101 1.1724 0.2763 0.2203 11647TIP3 H1 46 6.510 10.728 3.020 1.0424 2.0193 -0.1429 11647TIP3 H2 47 6.510 10.700 3.169 0.1211 0.3859 -0.4247 11648TIP3 OH2 48 4.044 10.918 3.820 -0.3871 0.8349 0.1675 11648TIP3 H1 49 3.973 10.876 3.771 -0.1607 1.6499 -0.8967 11648TIP3 H2 50 4.069 10.994 3.767 1.4257 0.4499 0.3903 11649TIP3 OH2 51 8.216 0.105 12.465 -0.4300 -0.5573 -0.1408 11649TIP3 H1 52 8.199 0.180 12.408 0.3761 0.0681 0.4302 11649TIP3 H2 53 8.216 0.141 12.553 -0.6806 -1.3482 0.1929 11650TIP3 OH2 54 6.186 11.738 10.761 -0.3303 0.6705 -0.4328 11650TIP3 H1 55 6.274 11.721 10.728 0.3062 1.3901 0.8002 11650TIP3 H2 56 6.162 11.658 10.808 -0.3652 0.4426 -0.8389 11651TIP3 OH2 57 4.436 7.463 3.556 0.5299 -0.6605 -0.1662 11651TIP3 H1 58 4.491 7.392 3.522 -1.2179 -1.7139 -0.9706 11651TIP3 H2 59 4.369 7.476 3.488 -0.8128 -0.1479 1.1782 11652TIP3 OH2 60 11.065 5.068 0.602 0.0764 0.1928 0.5282 11652TIP3 H1 61 11.032 5.109 0.522 0.3288 -3.1518 -1.5308 11652TIP3 H2 62 10.994 5.011 0.631 0.3919 0.5677 2.1007 11653TIP3 OH2 63 1.828 8.238 9.324 -0.4183 0.1776 -0.5075 11653TIP3 H1 64 1.867 8.245 9.411 3.6022 0.8429 -2.1180 11653TIP3 H2 65 1.841 8.324 9.285 -1.6058 -0.2693 -1.9936 11654TIP3 OH2 66 9.357 3.487 2.895 0.6633 -0.3171 0.4004 11654TIP3 H1 67 9.271 3.501 2.933 0.5797 -0.2910 0.2023 11654TIP3 H2 68 9.342 3.487 2.800 0.5299 -2.5094 0.3681 11655TIP3 OH2 69 4.376 9.314 3.330 -0.1441 -0.2379 0.3130 11655TIP3 H1 70 4.452 9.272 3.290 0.6593 1.3002 0.1242 11655TIP3 H2 71 4.378 9.287 3.421 -0.8585 -2.2107 -0.2047 11656TIP3 OH2 72 11.969 3.388 2.578 -0.2202 -0.5107 0.0542 11656TIP3 H1 73 11.923 3.318 2.625 0.1114 -0.5469 0.3293 11656TIP3 H2 74 12.015 3.437 2.647 -0.1693 -0.2318 -0.1748 11657TIP3 OH2 75 7.443 0.538 0.649 0.7171 0.1504 -0.3021 11657TIP3 H1 76 7.518 0.570 0.598 0.8020 0.7369 0.1825 11657TIP3 H2 77 7.470 0.550 0.740 0.3817 -0.4626 -0.1250 11658TIP3 OH2 78 1.202 3.829 4.475 0.1868 -0.1262 0.3945 11658TIP3 H1 79 1.122 3.870 4.441 0.7417 0.5123 -0.1665 11658TIP3 H2 80 1.273 3.878 4.434 0.8792 -1.4108 -0.0117 11659TIP3 OH2 81 6.812 3.422 10.234 0.0143 -0.0669 -0.4521 11659TIP3 H1 82 6.820 3.367 10.312 1.5937 -1.3379 -1.4189 11659TIP3 H2 83 6.864 3.500 10.253 -0.1172 -0.0932 0.0079 11660TIP3 OH2 84 1.876 10.634 10.662 0.5452 -0.5222 0.5855 11660TIP3 H1 85 1.828 10.563 10.619 -1.0322 0.7436 0.1505 11660TIP3 H2 86 1.824 10.654 10.740 0.9240 0.1931 0.6590 11661TIP3 OH2 87 11.297 8.949 12.417 -0.0205 0.4291 0.1488 11661TIP3 H1 88 11.381 8.906 12.398 -0.4723 0.3069 -1.7143 11661TIP3 H2 89 11.233 8.899 12.367 -1.3845 -0.0288 2.2313 11662TIP3 OH2 90 6.662 3.675 1.153 0.0506 0.0007 -0.6542 11662TIP3 H1 91 6.627 3.599 1.105 0.7064 -0.0372 -1.0890 11662TIP3 H2 92 6.743 3.643 1.192 -0.2027 0.1914 0.0328 11663TIP3 OH2 93 3.659 5.105 1.721 0.6452 -0.1790 -0.3727 11663TIP3 H1 94 3.671 5.071 1.810 3.1472 0.3786 -0.4035 11663TIP3 H2 95 3.627 5.194 1.734 1.5475 0.1033 0.0347 11664TIP3 OH2 96 10.731 4.618 8.846 0.5879 -0.2101 -0.1976 11664TIP3 H1 97 10.749 4.613 8.940 -1.0210 0.2295 0.1675 11664TIP3 H2 98 10.640 4.589 8.838 -0.1444 2.1887 -1.3044 11665TIP3 OH2 99 0.843 0.245 13.020 -0.6232 0.3076 0.2450 11665TIP3 H1 100 0.934 0.222 12.998 -0.7860 0.7241 -0.9115 11665TIP3 H2 101 0.813 0.171 13.074 0.2257 -0.0999 0.1883 11666TIP3 OH2 102 0.854 7.440 13.993 -0.0625 -0.4001 -0.7798 11666TIP3 H1 103 0.760 7.431 14.012 0.3161 -2.1909 0.5543 11666TIP3 H2 104 0.870 7.376 13.923 0.5654 -1.9612 0.7203 11667TIP3 OH2 105 10.551 10.173 13.105 -0.2883 -0.0170 -0.1511 11667TIP3 H1 106 10.552 10.132 13.191 -1.0194 -0.3800 -0.3056 11667TIP3 H2 107 10.607 10.250 13.114 1.8672 -1.5047 -0.1003 11668TIP3 OH2 108 9.022 8.025 11.507 -0.8447 0.1992 -0.0218 11668TIP3 H1 109 9.004 7.997 11.597 -1.6090 0.0734 -0.2138 11668TIP3 H2 110 9.077 8.103 11.517 -0.7670 0.0741 0.5509 11669TIP3 OH2 111 8.436 8.432 0.966 0.0949 0.3273 -0.3475 11669TIP3 H1 112 8.387 8.446 0.885 0.3682 2.2225 -0.2257 11669TIP3 H2 113 8.514 8.384 0.939 -1.7286 -2.8016 -0.5409 11670TIP3 OH2 114 11.734 1.685 0.471 -0.1309 -0.1144 0.1189 11670TIP3 H1 115 11.721 1.596 0.439 -0.9103 -0.4050 1.1963 11670TIP3 H2 116 11.788 1.674 0.550 -1.1908 0.2479 0.9106 11671TIP3 OH2 117 1.767 9.873 4.181 0.1628 -0.2580 -0.0776 11671TIP3 H1 118 1.841 9.846 4.126 0.0197 -2.3197 0.6596 11671TIP3 H2 119 1.693 9.822 4.148 -0.5011 0.3719 0.4160 11672TIP3 OH2 120 0.733 7.136 0.619 -0.0282 -0.2124 0.1358 11672TIP3 H1 121 0.791 7.063 0.599 -1.2775 -0.7278 -1.8807 11672TIP3 H2 122 0.653 7.095 0.653 0.5533 0.4624 2.4791 11673TIP3 OH2 123 4.263 10.437 9.315 -0.3535 -0.7945 -0.2439 11673TIP3 H1 124 4.209 10.487 9.254 0.3682 1.2138 0.6975 11673TIP3 H2 125 4.305 10.370 9.260 1.3285 1.7488 -2.3035 11674TIP3 OH2 126 9.760 2.101 5.378 -1.1409 0.3011 0.1951 11674TIP3 H1 127 9.678 2.136 5.413 0.0136 0.6421 2.7988 11674TIP3 H2 128 9.782 2.028 5.435 0.7466 0.6999 0.0427 11675TIP3 OH2 129 3.234 8.101 13.162 0.1445 -0.4850 0.6301 11675TIP3 H1 130 3.293 8.026 13.168 1.0656 0.2083 0.3037 11675TIP3 H2 131 3.185 8.099 13.244 1.8210 -0.0758 1.6835 11676TIP3 OH2 132 10.654 6.596 12.701 0.1729 0.1215 0.3607 11676TIP3 H1 133 10.737 6.548 12.709 -0.5615 -1.1475 0.5729 11676TIP3 H2 134 10.592 6.531 12.667 -0.4381 1.4033 -1.0642 11677TIP3 OH2 135 0.095 1.765 4.372 -0.2174 -0.8258 0.9016 11677TIP3 H1 136 0.016 1.711 4.370 0.0127 -1.1545 -0.3396 11677TIP3 H2 137 0.167 1.703 4.359 -0.0104 -0.1761 -1.6637 11678TIP3 OH2 138 9.473 8.144 10.754 0.1041 -0.0539 0.2247 11678TIP3 H1 139 9.382 8.136 10.784 -0.0150 -0.4244 -0.2237 11678TIP3 H2 140 9.471 8.218 10.693 -0.0470 -0.4830 -0.3092 11679TIP3 OH2 141 7.157 8.538 4.039 0.0117 -0.0119 0.0303 11679TIP3 H1 142 7.125 8.588 4.115 0.7789 1.8588 -0.8080 11679TIP3 H2 143 7.250 8.526 4.056 0.0253 -0.3043 -0.2392 11680TIP3 OH2 144 9.426 1.587 11.632 0.6524 -0.2843 0.1699 11680TIP3 H1 145 9.484 1.610 11.559 0.0798 -0.8784 -0.4850 11680TIP3 H2 146 9.422 1.492 11.631 -1.0158 -0.2454 -0.3651 11681TIP3 OH2 147 11.332 3.705 10.490 -0.5020 0.1403 0.1304 11681TIP3 H1 148 11.420 3.743 10.492 -0.5399 0.2995 -0.7499 11681TIP3 H2 149 11.274 3.781 10.489 -0.6650 0.0339 0.9525 11682TIP3 OH2 150 4.945 5.734 10.795 0.4068 -0.0453 -0.4661 11682TIP3 H1 151 4.903 5.817 10.771 1.9949 0.8756 -0.2216 11682TIP3 H2 152 4.873 5.678 10.822 -1.2564 -0.2148 -4.4649 11683TIP3 OH2 153 0.649 1.398 9.928 0.5158 0.2361 0.2005 11683TIP3 H1 154 0.645 1.416 10.022 -0.0007 -0.3817 0.2985 11683TIP3 H2 155 0.701 1.318 9.921 -0.4274 -0.3693 0.0486 11684TIP3 OH2 156 0.079 0.580 10.839 0.1628 0.2677 -0.2182 11684TIP3 H1 157 0.003 0.638 10.842 0.9474 1.3372 -0.3885 11684TIP3 H2 158 0.146 0.630 10.792 1.1100 -0.4902 0.2848 11685TIP3 OH2 159 11.240 10.002 0.615 0.1345 -0.0671 -0.4904 11685TIP3 H1 160 11.323 9.991 0.662 0.5211 -0.3797 -1.2415 11685TIP3 H2 161 11.201 10.081 0.654 0.4578 -0.3024 0.3360 11686TIP3 OH2 162 7.462 4.849 12.592 -0.5415 0.0261 0.0641 11686TIP3 H1 163 7.371 4.820 12.602 -0.4031 -0.5825 -0.4005 11686TIP3 H2 164 7.461 4.941 12.620 -1.1307 -0.2194 0.8615 11687TIP3 OH2 165 1.654 5.921 4.303 0.3839 -0.4625 0.5570 11687TIP3 H1 166 1.720 5.949 4.239 0.4958 -0.4178 0.6918 11687TIP3 H2 167 1.653 5.826 4.296 0.0174 -0.4315 0.1112 11688TIP3 OH2 168 0.417 0.067 4.803 0.1527 0.1645 0.0659 11688TIP3 H1 169 0.437 12.242 4.841 -3.3941 -0.8146 0.0755 11688TIP3 H2 170 0.482 0.125 4.841 1.3988 -2.1367 1.7532 11689TIP3 OH2 171 9.694 2.897 2.790 -0.2337 0.3120 -0.7416 11689TIP3 H1 172 9.659 2.985 2.774 0.6648 0.5937 -1.1954 11689TIP3 H2 173 9.773 2.912 2.842 -0.0604 -0.2324 -0.8425 11690TIP3 OH2 174 7.016 7.159 4.552 -0.1267 -0.5687 0.0885 11690TIP3 H1 175 6.921 7.148 4.542 -0.5450 1.3623 1.3777 11690TIP3 H2 176 7.026 7.209 4.633 1.7261 2.5926 -1.8771 11691TIP3 OH2 177 1.838 5.657 4.615 0.3184 0.1855 -0.1505 11691TIP3 H1 178 1.916 5.605 4.596 -0.7957 -1.0524 -1.6747 11691TIP3 H2 179 1.813 5.632 4.704 0.6969 -0.7148 -0.2852 11692TIP3 OH2 180 9.654 1.248 11.580 0.0609 -0.7149 -0.1593 11692TIP3 H1 181 9.677 1.191 11.653 1.4245 -0.8518 -0.6774 11692TIP3 H2 182 9.562 1.269 11.595 0.2807 -0.8172 1.5373 11693TIP3 OH2 183 0.035 4.799 13.816 -0.2453 -0.0672 0.1697 11693TIP3 H1 184 0.051 4.893 13.817 0.9082 -0.2022 -1.5481 11693TIP3 H2 185 0.122 4.760 13.808 -0.8005 -1.2342 -0.4090 11694TIP3 OH2 186 0.200 0.027 0.603 -0.5716 0.0152 -0.1469 11694TIP3 H1 187 0.209 12.194 0.612 -1.3613 0.0439 1.2749 11694TIP3 H2 188 0.279 0.063 0.642 -0.0735 -0.0384 -1.0622 11695TIP3 OH2 189 4.392 5.062 4.487 -0.0705 0.8887 -0.1508 11695TIP3 H1 190 4.300 5.046 4.510 0.7156 1.2738 3.8493 11695TIP3 H2 191 4.432 4.976 4.488 -0.2498 0.7677 -1.5046 11696TIP3 OH2 192 8.434 10.310 4.858 0.4411 -0.0348 -0.2341 11696TIP3 H1 193 8.388 10.313 4.774 -2.6292 0.0461 1.3211 11696TIP3 H2 194 8.395 10.236 4.904 0.6899 1.0458 1.8309 11697TIP3 OH2 195 6.455 1.404 12.032 -0.9209 0.0597 -0.5574 11697TIP3 H1 196 6.452 1.324 11.978 -1.6287 -0.0093 -0.4210 11697TIP3 H2 197 6.430 1.374 12.120 -1.1061 0.4204 -0.4881 11698TIP3 OH2 198 9.313 9.132 9.790 -0.1688 0.4933 0.0097 11698TIP3 H1 199 9.311 9.187 9.711 2.0076 2.6617 1.3099 11698TIP3 H2 200 9.239 9.162 9.842 0.8099 2.1088 0.5590 11699TIP3 OH2 201 10.799 6.228 3.266 0.0876 0.8999 -0.2444 11699TIP3 H1 202 10.771 6.140 3.290 -2.0460 1.8244 0.9592 11699TIP3 H2 203 10.797 6.229 3.170 -0.0466 -0.2992 -0.2619 11700TIP3 OH2 204 4.082 7.956 12.399 0.0592 0.6908 0.1726 11700TIP3 H1 205 4.027 7.938 12.323 -0.0398 0.1474 0.3667 11700TIP3 H2 206 4.025 8.005 12.459 -0.5868 -0.8161 0.8427 11701TIP3 OH2 207 6.579 5.241 3.362 -0.2631 -0.2561 0.3015 11701TIP3 H1 208 6.555 5.333 3.346 -0.6483 -0.4876 -0.4962 11701TIP3 H2 209 6.495 5.196 3.373 -0.0524 -0.3699 1.6121 11702TIP3 OH2 210 7.169 4.185 5.347 0.3107 0.3571 -0.3781 11702TIP3 H1 211 7.165 4.165 5.253 -0.2454 -1.1771 -0.0582 11702TIP3 H2 212 7.259 4.165 5.372 0.0005 -0.9483 -0.2504 11703TIP3 OH2 213 4.880 10.837 8.899 -0.2862 -0.3303 -0.1908 11703TIP3 H1 214 4.863 10.770 8.833 0.2840 -0.0382 -0.6422 11703TIP3 H2 215 4.862 10.920 8.854 0.8858 -0.0888 -0.2404 11704TIP3 OH2 216 5.387 0.799 0.269 0.4976 -0.1180 0.1322 11704TIP3 H1 217 5.300 0.776 0.235 0.3533 0.7304 -0.1071 11704TIP3 H2 218 5.372 0.818 0.362 0.4300 -0.0172 0.1015 11705TIP3 OH2 219 12.006 1.406 9.864 -0.3692 -0.2861 0.0941 11705TIP3 H1 220 11.992 1.337 9.929 -0.3239 -1.1195 -0.7505 11705TIP3 H2 221 11.932 1.465 9.876 -0.2796 -0.3379 1.0007 11706TIP3 OH2 222 5.663 1.578 5.327 -0.4210 0.0323 -0.2253 11706TIP3 H1 223 5.707 1.497 5.300 -1.1365 -0.1006 -1.0294 11706TIP3 H2 224 5.606 1.552 5.398 1.0262 0.2711 1.0789 11707TIP3 OH2 225 10.927 6.043 2.839 0.1897 -0.2578 -0.1024 11707TIP3 H1 226 10.958 6.052 2.749 3.1684 2.0998 0.9737 11707TIP3 H2 227 10.974 5.967 2.874 2.6647 1.4543 0.6039 11708TIP3 OH2 228 10.027 9.058 11.627 -0.0441 0.2930 0.0366 11708TIP3 H1 229 10.048 9.022 11.713 -2.0649 -0.2308 0.3767 11708TIP3 H2 230 9.938 9.026 11.608 -0.1518 1.4247 -1.6765 11709TIP3 OH2 231 0.819 7.956 2.257 0.1768 0.3709 0.1185 11709TIP3 H1 232 0.820 7.886 2.323 1.7532 0.2905 0.0527 11709TIP3 H2 233 0.909 7.988 2.256 -0.3479 1.9025 -0.4016 11710TIP3 OH2 234 5.200 10.055 14.009 -0.1801 0.2407 -0.0914 11710TIP3 H1 235 5.285 10.059 13.966 1.3707 -0.3560 2.6669 11710TIP3 H2 236 5.210 10.108 14.088 -2.0478 -0.6247 0.8109 11711TIP3 OH2 237 4.123 1.091 11.324 0.5467 -0.3687 0.1180 11711TIP3 H1 238 4.181 1.016 11.340 -0.3107 -0.8829 0.9133 11711TIP3 H2 239 4.060 1.087 11.396 -1.0443 -0.3801 -1.2508 11712TIP3 OH2 240 4.491 10.155 10.110 0.2743 -0.3287 -0.1743 11712TIP3 H1 241 4.555 10.084 10.113 0.7463 0.0599 -0.6241 11712TIP3 H2 242 4.520 10.216 10.178 0.0787 -0.3970 -0.0297 11713TIP3 OH2 243 2.909 9.093 2.168 -0.0785 -0.5740 0.8715 11713TIP3 H1 244 2.881 9.185 2.166 0.2248 -0.4855 -0.2275 11713TIP3 H2 245 2.847 9.048 2.110 0.1363 -0.9513 0.9345 11714TIP3 OH2 246 6.909 5.101 13.664 -0.3336 -0.4790 -0.5846 11714TIP3 H1 247 6.964 5.137 13.734 0.1363 0.3012 -1.3472 11714TIP3 H2 248 6.966 5.036 13.621 -0.1552 0.0074 -1.0893 11715TIP3 OH2 249 6.014 9.462 13.326 -0.2174 -0.1511 -0.4611 11715TIP3 H1 250 5.970 9.406 13.261 0.7709 -0.7979 -0.5891 11715TIP3 H2 251 5.978 9.434 13.410 1.7732 -2.5256 -0.2873 11716TIP3 OH2 252 4.272 9.604 5.505 0.5115 0.4147 -0.0738 11716TIP3 H1 253 4.193 9.655 5.483 0.0870 -0.3814 -0.4458 11716TIP3 H2 254 4.344 9.653 5.465 -0.0390 0.0382 -1.5771 11717TIP3 OH2 255 12.221 8.245 5.159 -0.1027 0.1518 -0.7705 11717TIP3 H1 256 12.179 8.297 5.091 -0.3214 -0.6153 -1.2352 11717TIP3 H2 257 12.242 8.308 5.228 -3.0661 0.4499 0.0106 11718TIP3 OH2 258 6.066 3.979 10.684 -0.1922 0.5462 0.4253 11718TIP3 H1 259 6.095 4.070 10.696 -0.8336 0.6122 1.6549 11718TIP3 H2 260 5.981 3.976 10.728 -0.2920 -0.5939 0.1688 11719TIP3 OH2 261 10.344 3.444 4.447 0.1940 0.3825 -0.1948 11719TIP3 H1 262 10.431 3.414 4.421 -0.5974 -1.6290 -0.6779 11719TIP3 H2 263 10.337 3.420 4.540 0.7026 1.9984 0.3061 11720TIP3 OH2 264 7.505 11.040 12.225 -0.1784 -0.2152 -0.1305 11720TIP3 H1 265 7.558 11.070 12.151 1.7233 -1.6871 0.5755 11720TIP3 H2 266 7.441 11.111 12.238 2.3786 2.2974 -0.1959 11721TIP3 OH2 267 11.976 2.116 9.756 -0.2461 -0.2884 -0.3199 11721TIP3 H1 268 11.986 2.211 9.766 1.2186 -0.4160 -0.3814 11721TIP3 H2 269 12.018 2.079 9.834 -0.2838 -0.9084 -0.5873 11722TIP3 OH2 270 6.811 2.340 4.366 0.0262 0.4422 -0.1354 11722TIP3 H1 271 6.747 2.327 4.296 -1.5153 1.2185 1.0803 11722TIP3 H2 272 6.871 2.266 4.357 0.0547 0.6609 -2.4283 11723TIP3 OH2 273 3.190 0.777 3.838 0.2999 0.1240 0.2395 11723TIP3 H1 274 3.195 0.787 3.743 0.9467 -0.3040 0.2218 11723TIP3 H2 275 3.206 0.865 3.873 -0.2717 0.3441 -0.0538 11724TIP3 OH2 276 8.076 12.059 11.374 0.1014 -0.1326 0.1269 11724TIP3 H1 277 8.104 12.135 11.425 0.5022 -0.1287 -0.0887 11724TIP3 H2 278 8.101 12.081 11.284 -2.4456 0.7677 -0.4427 11725TIP3 OH2 279 7.623 9.116 11.245 0.3305 -0.0159 -0.2900 11725TIP3 H1 280 7.650 9.182 11.309 -1.0872 1.2118 -0.8887 11725TIP3 H2 281 7.597 9.167 11.169 -0.7758 -1.2892 -0.7889 11726TIP3 OH2 282 6.817 1.761 4.659 0.1933 0.5065 0.5915 11726TIP3 H1 283 6.758 1.691 4.689 -1.1905 1.7735 0.9162 11726TIP3 H2 284 6.862 1.790 4.738 1.2866 -0.4339 0.3496 11727TIP3 OH2 285 7.103 11.842 14.032 0.1322 0.5747 0.3231 11727TIP3 H1 286 7.052 11.903 13.978 -3.3386 -2.7145 -0.5705 11727TIP3 H2 287 7.073 11.858 14.121 -2.4695 -1.1049 -0.1580 11728TIP3 OH2 288 9.544 7.933 9.863 -0.6848 -0.1385 0.5255 11728TIP3 H1 289 9.505 8.000 9.919 -0.8734 0.6610 -0.5355 11728TIP3 H2 290 9.638 7.946 9.873 -0.7145 1.0073 -0.4849 11729TIP3 OH2 291 8.302 6.468 10.765 0.3293 -0.0729 -0.2926 11729TIP3 H1 292 8.258 6.392 10.804 1.2005 -0.0111 0.8631 11729TIP3 H2 293 8.304 6.533 10.835 0.9513 0.4555 -0.7912 11730TIP3 OH2 294 4.794 9.177 10.433 0.0663 -0.0995 -0.3156 11730TIP3 H1 295 4.875 9.176 10.381 0.0546 -1.0215 -0.3243 11730TIP3 H2 296 4.729 9.218 10.375 -0.0091 -1.3519 -1.1638 11731TIP3 OH2 297 7.496 7.615 11.190 0.4635 -0.4972 0.1454 11731TIP3 H1 298 7.477 7.709 11.189 2.7046 0.0215 -0.4212 11731TIP3 H2 299 7.429 7.576 11.134 -1.9054 0.4037 2.1990 11732TIP3 OH2 300 8.070 6.438 11.510 -0.5168 -0.1087 -0.2180 11732TIP3 H1 301 8.100 6.361 11.558 -0.2238 0.7628 1.0586 11732TIP3 H2 302 8.026 6.403 11.433 1.2004 -1.4978 -0.6312 11733TIP3 OH2 303 10.145 0.836 5.841 -0.0075 0.8746 -0.1153 11733TIP3 H1 304 10.168 0.907 5.781 -3.9876 4.2577 1.8080 11733TIP3 H2 305 10.212 0.839 5.910 0.6088 1.8637 -0.7378 11734TIP3 OH2 306 0.948 7.941 11.125 0.0904 -0.1695 -0.0444 11734TIP3 H1 307 0.911 7.948 11.036 1.6826 -1.1391 -0.8329 11734TIP3 H2 308 0.939 8.029 11.162 -1.7610 -0.0454 -0.6575 11735TIP3 OH2 309 9.895 0.406 12.190 -0.1106 -0.2890 -0.8321 11735TIP3 H1 310 9.883 0.500 12.176 -0.1574 -0.0481 0.6912 11735TIP3 H2 311 9.990 0.394 12.195 -0.0472 0.5133 3.6685 11736TIP3 OH2 312 1.493 0.501 3.548 0.2204 -0.3236 0.0939 11736TIP3 H1 313 1.571 0.553 3.531 0.4382 -0.6718 0.0224 11736TIP3 H2 314 1.523 0.410 3.547 -0.0430 -0.4258 0.8325 11737TIP3 OH2 315 8.613 0.814 1.794 0.3825 -0.2673 -0.0435 11737TIP3 H1 316 8.665 0.740 1.762 -0.0226 -0.0770 -1.1963 11737TIP3 H2 317 8.676 0.874 1.832 0.6318 -1.6074 1.7429 11738TIP3 OH2 318 11.971 5.442 2.274 0.1305 0.1915 0.2274 11738TIP3 H1 319 11.877 5.460 2.276 0.1895 0.5097 0.2838 11738TIP3 H2 320 11.983 5.385 2.198 -0.0200 0.6772 -0.1664 11739TIP3 OH2 321 1.930 9.461 2.115 -0.4320 -0.0638 0.1771 11739TIP3 H1 322 1.932 9.543 2.065 0.0355 -0.2770 -0.1608 11739TIP3 H2 323 1.949 9.393 2.050 -0.4804 -0.4084 0.5215 11740TIP3 OH2 324 2.794 12.204 10.463 0.0757 -0.2619 0.3728 11740TIP3 H1 325 2.785 12.260 10.386 3.0014 0.6957 0.5803 11740TIP3 H2 326 2.760 12.119 10.436 -0.1307 0.3948 -1.5427 11741TIP3 OH2 327 5.094 10.242 13.002 -0.2602 -0.0130 -0.0823 11741TIP3 H1 328 5.144 10.311 12.958 0.5407 -1.0219 -0.8136 11741TIP3 H2 329 5.061 10.187 12.931 -0.4503 -0.6756 0.5043 11742TIP3 OH2 330 2.131 2.651 2.984 0.6309 0.0229 0.0620 11742TIP3 H1 331 2.217 2.673 3.020 0.4913 1.5783 -0.4868 11742TIP3 H2 332 2.074 2.644 3.060 0.9773 0.2104 0.3419 11743TIP3 OH2 333 6.235 2.722 10.871 0.3752 -0.1182 -0.3416 11743TIP3 H1 334 6.223 2.661 10.944 -1.1913 -1.6862 -1.8235 11743TIP3 H2 335 6.329 2.741 10.872 0.9248 -2.4512 0.2935 11744TIP3 OH2 336 9.012 7.523 14.082 -0.7638 -0.2458 -0.3833 11744TIP3 H1 337 9.011 7.600 14.140 -1.6886 0.2204 -0.9885 11744TIP3 H2 338 9.087 7.537 14.025 -0.1696 -0.4376 0.3261 11745TIP3 OH2 339 5.792 8.803 2.912 0.4592 0.0652 -0.2558 11745TIP3 H1 340 5.792 8.899 2.912 1.6893 0.0755 -0.4391 11745TIP3 H2 341 5.880 8.779 2.939 -0.1889 -1.0360 0.9822 11746TIP3 OH2 342 11.753 3.103 5.470 -0.3582 -0.0911 -0.0757 11746TIP3 H1 343 11.677 3.072 5.420 0.9355 1.6029 -3.4312 11746TIP3 H2 344 11.761 3.195 5.446 2.0284 0.1183 1.1929 11747TIP3 OH2 345 8.453 1.291 10.744 -0.2317 0.3429 0.3096 11747TIP3 H1 346 8.398 1.366 10.765 1.5114 1.5115 0.9788 11747TIP3 H2 347 8.491 1.265 10.828 -0.4542 -1.0327 0.0136 11748TIP3 OH2 348 5.057 8.708 9.792 0.3767 0.0267 0.5721 11748TIP3 H1 349 5.015 8.633 9.833 1.6962 -1.1173 -0.0710 11748TIP3 H2 350 5.109 8.748 9.862 -0.2817 0.3274 0.9013 11749TIP3 OH2 351 5.279 2.925 3.393 0.2813 -0.3441 -0.2891 11749TIP3 H1 352 5.338 2.851 3.384 0.3672 -0.2852 -0.2104 11749TIP3 H2 353 5.243 2.938 3.306 0.3959 -0.3694 -0.3400 11750TIP3 OH2 354 9.085 4.178 13.406 0.3306 0.6394 -0.4688 11750TIP3 H1 355 9.088 4.213 13.317 0.5848 -0.5451 -0.9400 11750TIP3 H2 356 9.105 4.085 13.396 0.9533 0.6058 0.8925 11751TIP3 OH2 357 9.790 4.325 1.541 -0.4755 -0.1637 0.1079 11751TIP3 H1 358 9.736 4.335 1.462 -1.2755 -1.0864 0.5174 11751TIP3 H2 359 9.778 4.407 1.588 -0.6896 0.0488 -0.3052 11752TIP3 OH2 360 11.042 1.868 1.858 -0.1266 0.5532 -0.9331 11752TIP3 H1 361 11.040 1.853 1.953 3.0331 2.1418 -0.4810 11752TIP3 H2 362 11.035 1.963 1.849 -0.5920 0.4043 -2.3180 11753TIP3 OH2 363 0.473 8.804 10.785 -0.1140 0.3163 0.4992 11753TIP3 H1 364 0.391 8.785 10.831 -0.1656 0.6131 0.5327 11753TIP3 H2 365 0.477 8.899 10.781 0.3059 0.3058 0.6328 11754TIP3 OH2 366 4.443 6.079 13.953 -0.1972 -0.2666 -0.0054 11754TIP3 H1 367 4.400 6.097 14.037 0.0352 -0.2966 0.1236 11754TIP3 H2 368 4.372 6.063 13.892 -0.3670 -3.5126 0.8724 11755TIP3 OH2 369 8.728 9.080 10.116 0.7111 0.5136 0.3976 11755TIP3 H1 370 8.681 9.150 10.071 0.4327 -0.5464 -1.0449 11755TIP3 H2 371 8.819 9.091 10.091 0.6515 0.3094 0.0837 11756TIP3 OH2 372 11.691 6.040 12.033 0.4165 0.6061 -0.0614 11756TIP3 H1 373 11.693 6.052 11.938 0.6882 -2.3841 -0.5323 11756TIP3 H2 374 11.610 6.081 12.061 -0.4169 0.2477 -1.8332 11757TIP3 OH2 375 7.398 0.793 0.340 -0.4760 0.5107 -0.1612 11757TIP3 H1 376 7.422 0.754 0.255 -2.1013 -1.5071 0.2087 11757TIP3 H2 377 7.436 0.734 0.405 -0.6037 1.1318 0.4875 11758TIP3 OH2 378 5.107 11.405 3.633 0.0646 0.9809 0.7568 11758TIP3 H1 379 5.109 11.318 3.593 1.5447 0.8599 1.0515 11758TIP3 H2 380 5.047 11.396 3.707 1.6074 -0.3270 1.9224 11759TIP3 OH2 381 2.917 4.775 3.514 -0.0144 -0.9416 0.2488 11759TIP3 H1 382 2.969 4.853 3.496 -0.2099 -0.5216 1.4072 11759TIP3 H2 383 2.851 4.773 3.444 -1.5548 1.3317 1.4909 11760TIP3 OH2 384 4.521 4.329 12.013 0.6351 -0.5738 0.4011 11760TIP3 H1 385 4.509 4.281 11.932 0.9090 -1.1587 0.7043 11760TIP3 H2 386 4.433 4.361 12.036 0.5236 -0.5906 -0.0087 11761TIP3 OH2 387 10.349 1.539 4.908 -0.3201 0.3353 -0.7930 11761TIP3 H1 388 10.345 1.618 4.962 0.0655 0.5136 -1.0208 11761TIP3 H2 389 10.437 1.505 4.922 -1.3650 -1.6987 1.6067 11762TIP3 OH2 390 8.849 3.044 10.282 0.1722 0.1510 0.4226 11762TIP3 H1 391 8.764 3.042 10.240 0.7296 -1.3219 -0.7173 11762TIP3 H2 392 8.905 3.093 10.222 0.2694 0.6640 0.9183 11763TIP3 OH2 393 3.382 3.465 3.011 -0.3589 -0.4914 -0.0884 11763TIP3 H1 394 3.403 3.494 2.922 -0.2906 -0.6286 -0.1174 11763TIP3 H2 395 3.395 3.370 3.009 -0.4544 -0.5079 0.0408 11764TIP3 OH2 396 10.329 0.695 0.176 -0.6766 -0.0207 0.2403 11764TIP3 H1 397 10.379 0.748 0.238 0.3801 -2.6634 1.8287 11764TIP3 H2 398 10.283 0.631 0.231 -1.1314 -1.3566 -1.6099 11765TIP3 OH2 399 10.851 4.463 1.580 -0.5157 -0.1958 0.0624 11765TIP3 H1 400 10.915 4.526 1.547 -0.1468 0.5495 2.0905 11765TIP3 H2 401 10.769 4.488 1.537 -0.5544 2.2185 1.3717 11766TIP3 OH2 402 3.291 5.197 0.536 0.7686 -0.3170 0.1775 11766TIP3 H1 403 3.247 5.203 0.621 0.8123 -0.1467 0.1891 11766TIP3 H2 404 3.221 5.180 0.473 0.9706 -2.9481 0.5388 11767TIP3 OH2 405 11.992 5.977 12.101 0.9154 0.1505 0.3693 11767TIP3 H1 406 12.000 5.952 12.193 0.3128 0.4792 0.5181 11767TIP3 H2 407 11.900 6.005 12.092 0.5025 -1.4181 -0.7129 11768TIP3 OH2 408 3.285 9.015 12.993 0.1973 0.0332 -0.2623 11768TIP3 H1 409 3.328 8.933 12.969 2.1647 0.8892 0.1178 11768TIP3 H2 410 3.282 9.013 13.089 -0.0823 0.2526 -0.2649 11769TIP3 OH2 411 8.680 4.750 0.383 0.0536 0.0265 0.0715 11769TIP3 H1 412 8.697 4.791 0.468 1.9517 0.0267 -0.2657 11769TIP3 H2 413 8.679 4.822 0.321 -0.0035 -0.1073 -0.0836 11770TIP3 OH2 414 1.869 9.806 11.115 0.2234 0.1466 0.5473 11770TIP3 H1 415 1.869 9.887 11.064 -0.4634 0.5964 1.2551 11770TIP3 H2 416 1.936 9.819 11.182 0.5540 -0.1287 0.2795 11771TIP3 OH2 417 5.929 1.891 4.885 -0.0936 -0.1771 -0.4303 11771TIP3 H1 418 5.851 1.947 4.885 -0.2763 -0.4095 0.8947 11771TIP3 H2 419 5.947 1.874 4.978 0.1732 -2.0091 -0.7721 11772TIP3 OH2 420 9.553 3.576 1.234 -0.1985 0.3248 0.3622 11772TIP3 H1 421 9.550 3.618 1.148 -0.1012 -0.0343 0.1818 11772TIP3 H2 422 9.470 3.600 1.275 0.7272 2.4687 1.1133 11773TIP3 OH2 423 10.357 0.518 11.556 0.0515 0.2207 -0.2132 11773TIP3 H1 424 10.428 0.535 11.495 -0.2286 -1.7351 -1.1607 11773TIP3 H2 425 10.308 0.446 11.517 -3.6623 2.6320 -0.6050 11774TIP3 OH2 426 11.281 5.936 2.197 0.1435 -0.2781 0.9543 11774TIP3 H1 427 11.271 5.849 2.234 -0.5043 0.1615 1.8499 11774TIP3 H2 428 11.201 5.983 2.222 -0.3505 0.0522 -1.0224 11775TIP3 OH2 429 8.960 1.421 3.277 -0.1593 0.2945 0.2177 11775TIP3 H1 430 9.022 1.397 3.208 -0.8326 0.0073 -0.3024 11775TIP3 H2 431 8.900 1.482 3.235 -0.5265 0.1830 0.5687 11776TIP3 OH2 432 8.228 2.464 9.452 -0.0841 0.8600 0.7849 11776TIP3 H1 433 8.225 2.472 9.357 0.2460 0.1205 0.7097 11776TIP3 H2 434 8.165 2.530 9.483 -1.7983 -0.3252 -0.0190 11777TIP3 OH2 435 4.685 11.177 3.046 -0.3855 0.1359 -0.6375 11777TIP3 H1 436 4.732 11.245 3.094 0.4322 -0.4266 -0.6035 11777TIP3 H2 437 4.645 11.223 2.973 -1.0867 0.8934 0.1973 11778TIP3 OH2 438 3.259 6.145 10.639 0.2041 -0.0026 0.1465 11778TIP3 H1 439 3.280 6.052 10.632 -1.7219 -0.4057 -0.8563 11778TIP3 H2 440 3.302 6.173 10.720 0.8646 -1.7253 0.4354 11779TIP3 OH2 441 2.776 9.124 3.261 0.2518 -0.1348 0.0896 11779TIP3 H1 442 2.817 9.185 3.200 0.4058 -0.7660 -0.4580 11779TIP3 H2 443 2.686 9.115 3.229 -0.0512 0.5118 0.7236 11780TIP3 OH2 444 6.075 1.841 2.504 -0.2392 0.6986 0.0821 11780TIP3 H1 445 6.011 1.904 2.472 -1.6153 -1.3671 -1.5606 11780TIP3 H2 446 6.022 1.770 2.541 1.1755 -0.0599 0.7504 11781TIP3 OH2 447 8.912 3.152 10.000 0.2983 -0.2714 0.4202 11781TIP3 H1 448 8.843 3.089 10.022 0.0296 0.1648 0.8588 11781TIP3 H2 449 8.896 3.226 10.059 1.0601 -0.1077 0.4303 11782TIP3 OH2 450 2.795 9.365 11.508 0.4019 0.6547 -0.7147 11782TIP3 H1 451 2.886 9.343 11.526 -0.4078 -1.3710 1.3252 11782TIP3 H2 452 2.770 9.310 11.434 0.3814 -0.0883 -0.1659 11783TIP3 OH2 453 10.252 5.488 8.993 -0.1345 -0.2023 -0.7821 11783TIP3 H1 454 10.171 5.442 9.015 1.1846 -1.3480 2.0779 11783TIP3 H2 455 10.226 5.581 8.989 -1.5643 -0.5235 0.2460 11784TIP3 OH2 456 6.355 8.400 13.762 -0.1464 0.4682 -0.3595 11784TIP3 H1 457 6.286 8.354 13.714 -0.4590 0.4898 0.0722 11784TIP3 H2 458 6.427 8.405 13.699 -0.2074 -0.3601 -0.5062 11785TIP3 OH2 459 2.894 11.017 4.114 -0.2196 -0.3621 -0.0616 11785TIP3 H1 460 2.884 10.945 4.051 0.3961 -2.1555 1.7645 11785TIP3 H2 461 2.962 10.986 4.174 -2.1833 0.3047 2.6892 11786TIP3 OH2 462 9.239 11.543 11.008 -0.0902 -0.3093 -0.7981 11786TIP3 H1 463 9.254 11.487 10.932 -1.3653 -0.4810 -0.9513 11786TIP3 H2 464 9.153 11.582 10.992 -0.6127 -0.7288 0.7670 11787TIP3 OH2 465 8.184 11.701 8.878 -0.1565 -0.1617 0.1380 11787TIP3 H1 466 8.106 11.738 8.837 0.8902 2.0102 -0.0585 11787TIP3 H2 467 8.158 11.613 8.906 -2.3973 0.1990 -0.6411 11788TIP3 OH2 468 0.758 11.968 2.728 -0.1435 -0.0737 -0.4249 11788TIP3 H1 469 0.755 12.063 2.725 1.9042 0.0321 -1.2954 11788TIP3 H2 470 0.851 11.947 2.719 -0.4966 -2.1476 0.2438 11789TIP3 OH2 471 9.596 4.889 2.333 0.6800 -0.5354 0.3882 11789TIP3 H1 472 9.680 4.930 2.312 0.5129 0.9758 2.4333 11789TIP3 H2 473 9.617 4.825 2.402 0.2123 -0.3767 0.6844 11790TIP3 OH2 474 4.308 11.591 13.822 -0.5339 -0.1433 0.2981 11790TIP3 H1 475 4.284 11.567 13.911 -1.1916 0.5759 0.3278 11790TIP3 H2 476 4.396 11.628 13.829 -0.0872 -1.2003 0.4552 11791TIP3 OH2 477 0.256 11.695 13.784 -0.1192 -0.0245 -0.7425 11791TIP3 H1 478 0.351 11.701 13.792 0.0764 0.0341 -2.5615 11791TIP3 H2 479 0.238 11.601 13.782 -0.0599 -0.0366 -0.7247 11792TIP3 OH2 480 3.818 9.300 1.477 -0.4654 -0.2167 0.5698 11792TIP3 H1 481 3.727 9.324 1.496 -1.3186 -2.5117 -0.2400 11792TIP3 H2 482 3.829 9.214 1.519 1.0360 -0.3758 -0.1020 11793TIP3 OH2 483 10.024 0.989 9.868 0.8526 -0.1897 -0.3142 11793TIP3 H1 484 10.050 1.074 9.834 1.0390 -0.0397 0.1940 11793TIP3 H2 485 9.994 1.007 9.957 1.1959 -0.6996 -0.0907 11794TIP3 OH2 486 1.436 1.327 1.329 0.4337 -0.2885 0.0863 11794TIP3 H1 487 1.510 1.379 1.361 -0.7190 -0.1316 2.7557 11794TIP3 H2 488 1.473 1.241 1.310 1.3627 -0.1094 1.0250 11795TIP3 OH2 489 0.850 9.238 2.081 0.1814 -0.1013 0.1483 11795TIP3 H1 490 0.764 9.201 2.059 0.7189 -1.0815 -0.3921 11795TIP3 H2 491 0.910 9.163 2.076 1.1685 0.6875 -0.0991 11796TIP3 OH2 492 0.881 6.164 13.067 0.2481 0.1664 -0.4634 11796TIP3 H1 493 0.921 6.236 13.019 0.2123 0.0927 -0.6035 11796TIP3 H2 494 0.802 6.202 13.106 -0.0162 0.0868 -0.9158 11797TIP3 OH2 495 3.129 3.901 3.459 -0.0772 0.9457 -0.1110 11797TIP3 H1 496 3.048 3.949 3.476 -1.2779 0.0549 -2.7258 11797TIP3 H2 497 3.184 3.963 3.412 0.7740 1.5139 1.5653 11798TIP3 OH2 498 10.482 7.367 12.903 0.5154 0.1495 -0.0799 11798TIP3 H1 499 10.393 7.337 12.917 0.8333 -1.2560 -0.9190 11798TIP3 H2 500 10.492 7.442 12.962 -1.0869 0.1027 0.2773 11799TIP3 OH2 501 8.458 5.682 13.103 -0.0874 -0.2635 0.0324 11799TIP3 H1 502 8.501 5.766 13.113 0.8538 -0.8384 1.0191 11799TIP3 H2 503 8.529 5.619 13.095 -0.7422 -1.1668 1.0408 11800TIP3 OH2 504 6.248 5.313 14.012 -0.1925 -0.0449 -0.2050 11800TIP3 H1 505 6.261 5.368 13.935 -1.0337 -0.9053 -0.9927 11800TIP3 H2 506 6.304 5.237 13.998 -0.8479 -0.5185 -0.2989 11801TIP3 OH2 507 8.775 2.627 10.177 -0.1231 -0.0166 -0.5202 11801TIP3 H1 508 8.768 2.688 10.104 2.6399 0.0718 -0.8438 11801TIP3 H2 509 8.827 2.554 10.143 -4.8242 -3.7021 -0.7304 11802TIP3 OH2 510 8.842 1.049 9.246 -0.1722 0.5539 0.1007 11802TIP3 H1 511 8.915 1.048 9.307 1.4424 -1.2032 -1.7012 11802TIP3 H2 512 8.867 1.113 9.179 0.0264 -0.4373 -0.8067 11803TIP3 OH2 513 0.278 4.640 10.661 0.4668 0.0114 -0.2288 11803TIP3 H1 514 0.271 4.721 10.610 2.1520 0.2019 -0.2117 11803TIP3 H2 515 0.240 4.662 10.746 -1.0959 0.1005 -0.9242 11804TIP3 OH2 516 1.886 3.059 0.472 0.8199 0.6993 -0.2170 11804TIP3 H1 517 1.883 3.094 0.561 -0.5355 -1.7868 0.8210 11804TIP3 H2 518 1.799 3.079 0.436 0.6992 0.0901 -0.2804 11805TIP3 OH2 519 6.608 2.964 9.295 1.0052 -0.1589 0.1841 11805TIP3 H1 520 6.562 2.882 9.277 -0.7030 0.9661 -0.8914 11805TIP3 H2 521 6.647 2.989 9.211 -0.1596 1.0650 -0.0385 11806TIP3 OH2 522 12.100 8.976 13.387 0.2205 -0.0287 0.5055 11806TIP3 H1 523 12.029 8.922 13.354 0.4656 1.0961 -2.0456 11806TIP3 H2 524 12.180 8.930 13.362 0.4161 0.3177 0.4832 11807TIP3 OH2 525 4.684 1.881 4.090 -0.8181 -0.2662 -0.0520 11807TIP3 H1 526 4.596 1.876 4.055 -1.4057 1.9428 0.9019 11807TIP3 H2 527 4.691 1.970 4.125 1.8824 -0.2785 -0.3246 11808TIP3 OH2 528 8.719 6.918 4.488 -0.2396 -0.2920 -0.2913 11808TIP3 H1 529 8.770 6.896 4.409 0.1384 0.7781 -0.3538 11808TIP3 H2 530 8.782 6.910 4.560 -0.6434 -1.5072 -0.0362 11809TIP3 OH2 531 9.103 9.080 12.165 0.0176 0.3450 0.6252 11809TIP3 H1 532 9.064 9.081 12.252 -1.8391 2.2198 -0.1384 11809TIP3 H2 533 9.049 9.017 12.116 0.4707 -0.0090 0.5756 11810TIP3 OH2 534 2.517 2.515 2.564 0.2141 0.0520 0.6942 11810TIP3 H1 535 2.562 2.432 2.550 -0.1925 0.1652 -1.6474 11810TIP3 H2 536 2.515 2.526 2.660 1.9180 -1.6903 0.9823 11811TIP3 OH2 537 11.141 1.328 5.739 0.2465 0.0065 -0.0705 11811TIP3 H1 538 11.077 1.365 5.799 0.2375 -1.1882 0.6795 11811TIP3 H2 539 11.130 1.379 5.658 -0.9452 0.4790 0.3666 11812TIP3 OH2 540 5.448 11.492 11.646 1.0399 0.0295 0.1943 11812TIP3 H1 541 5.498 11.443 11.580 0.9291 -1.1171 0.9385 11812TIP3 H2 542 5.488 11.469 11.729 -1.3097 -1.7831 0.9349 11813TIP3 OH2 543 6.551 5.552 2.102 0.1509 -0.3471 0.2123 11813TIP3 H1 544 6.501 5.487 2.150 -0.6745 1.1878 1.5214 11813TIP3 H2 545 6.551 5.629 2.158 2.4620 0.3032 -0.5556 11814TIP3 OH2 546 0.669 7.357 13.134 -0.0458 0.0888 -0.0561 11814TIP3 H1 547 0.639 7.332 13.222 -1.7773 1.2208 -0.2781 11814TIP3 H2 548 0.629 7.293 13.076 0.6578 -0.3324 -0.0908 11815TIP3 OH2 549 6.071 10.697 1.238 -0.0058 -0.0944 0.4449 11815TIP3 H1 550 6.019 10.730 1.165 0.1640 -2.1015 -0.6750 11815TIP3 H2 551 6.158 10.736 1.226 0.2963 -1.1348 -1.0448 11816TIP3 OH2 552 3.335 8.431 11.575 0.3121 0.2365 0.2208 11816TIP3 H1 553 3.408 8.490 11.595 -0.5619 1.5679 -0.3525 11816TIP3 H2 554 3.271 8.448 11.643 -0.2954 0.5858 -0.4184 11817TIP3 OH2 555 0.770 4.838 3.082 0.1221 -0.2073 0.4318 11817TIP3 H1 556 0.793 4.929 3.062 -0.1289 -0.2319 0.0172 11817TIP3 H2 557 0.853 4.791 3.083 0.1288 -0.2718 -0.9302 11818TIP3 OH2 558 8.236 5.159 12.688 -0.4303 0.0515 0.2371 11818TIP3 H1 559 8.267 5.132 12.775 -0.0878 1.7535 0.6897 11818TIP3 H2 560 8.146 5.129 12.684 0.0730 -1.6068 0.4461 11819TIP3 OH2 561 0.899 7.292 3.965 -0.3180 0.1494 -0.0489 11819TIP3 H1 562 0.962 7.336 3.908 -0.1182 1.5594 1.1917 11819TIP3 H2 563 0.824 7.274 3.908 0.1027 0.9692 -0.8965 11820TIP3 OH2 564 4.420 5.297 0.032 -0.2066 0.6617 0.1730 11820TIP3 H1 565 4.361 5.272 0.104 0.3045 0.8843 0.6786 11820TIP3 H2 566 4.416 5.223 14.205 0.0712 0.0438 0.8892 11821TIP3 OH2 567 9.463 4.964 0.554 -0.2448 0.1236 0.3268 11821TIP3 H1 568 9.529 4.902 0.522 -0.3070 1.6611 -3.3187 11821TIP3 H2 569 9.478 4.969 0.648 1.6289 -3.1887 0.3571 11822TIP3 OH2 570 0.043 3.130 10.804 0.0559 0.4754 -0.1601 11822TIP3 H1 571 0.126 3.083 10.815 0.7971 1.7382 -0.0541 11822TIP3 H2 572 12.261 3.122 10.889 -0.3166 -0.8822 -0.4689 11823TIP3 OH2 573 9.031 6.446 0.478 -0.3076 -0.2576 -0.0017 11823TIP3 H1 574 9.048 6.404 0.393 0.7538 2.4823 -1.2364 11823TIP3 H2 575 9.117 6.448 0.521 -0.3698 0.5506 0.0838 11824TIP3 OH2 576 5.507 4.483 4.711 -0.1962 0.2704 0.5132 11824TIP3 H1 577 5.503 4.575 4.687 0.6538 -0.1390 -1.4718 11824TIP3 H2 578 5.587 4.475 4.763 0.7965 0.3872 -0.9212 11825TIP3 OH2 579 7.819 11.667 10.748 -0.3431 -0.0280 -0.2356 11825TIP3 H1 580 7.814 11.701 10.658 -0.8531 0.6575 0.0477 11825TIP3 H2 581 7.907 11.629 10.753 -0.4131 -0.3538 -1.1182 11826TIP3 OH2 582 10.506 1.480 1.064 -0.0753 -0.4157 -0.0658 11826TIP3 H1 583 10.520 1.387 1.043 0.9170 -0.0265 -1.2233 11826TIP3 H2 584 10.566 1.497 1.137 -1.1366 -0.9510 0.9801 11827TIP3 OH2 585 5.983 2.035 10.965 -0.0757 0.3247 0.0454 11827TIP3 H1 586 5.890 2.050 10.948 -0.2867 0.7130 1.4455 11827TIP3 H2 587 5.986 1.952 11.014 0.2584 0.6312 0.5493 11828TIP3 OH2 588 5.218 6.463 12.894 0.1173 0.2131 0.1946 11828TIP3 H1 589 5.231 6.491 12.803 0.1767 -1.6147 -0.4048 11828TIP3 H2 590 5.303 6.478 12.936 -0.2951 2.3642 0.3683 11829TIP3 OH2 591 6.709 3.278 4.052 0.2997 -0.2984 0.0972 11829TIP3 H1 592 6.736 3.352 3.998 1.2942 1.2984 2.5743 11829TIP3 H2 593 6.777 3.213 4.039 0.2576 -0.1549 -0.9205 11830TIP3 OH2 594 5.420 8.705 11.116 0.0970 -0.5021 -0.4222 11830TIP3 H1 595 5.501 8.655 11.123 0.5279 0.1173 -0.9487 11830TIP3 H2 596 5.351 8.640 11.129 0.6839 -0.8467 1.1335 11831TIP3 OH2 597 0.087 3.186 12.549 0.1062 -1.1127 -0.3572 11831TIP3 H1 598 0.046 3.223 12.471 1.4997 -1.3105 -1.2063 11831TIP3 H2 599 0.130 3.106 12.519 -0.7604 -2.1429 0.9660 11832TIP3 OH2 600 5.688 1.206 0.331 -0.2201 0.1981 0.2439 11832TIP3 H1 601 5.774 1.229 0.297 -0.8484 2.3765 -0.0236 11832TIP3 H2 602 5.704 1.134 0.392 1.6530 -0.0086 -0.4424 11833TIP3 OH2 603 0.472 11.858 12.638 0.6609 -0.4896 -0.2905 11833TIP3 H1 604 0.555 11.815 12.657 0.6647 -0.5237 -0.3836 11833TIP3 H2 605 0.496 11.941 12.597 0.6714 -0.0893 0.5003 11834TIP3 OH2 606 4.228 2.202 0.795 -0.1359 0.2487 -0.3829 11834TIP3 H1 607 4.166 2.276 0.792 0.4093 0.7040 -0.6928 11834TIP3 H2 608 4.309 2.240 0.828 0.2359 -0.1529 -0.8208 11835TIP3 OH2 609 12.128 3.816 11.471 0.1099 0.2737 0.0559 11835TIP3 H1 610 12.210 3.769 11.456 -0.7688 -0.9885 -1.0636 11835TIP3 H2 611 12.148 3.877 11.542 1.6178 -1.0163 0.8153 11836TIP3 OH2 612 10.495 8.840 0.670 -0.1762 -0.1523 -0.4678 11836TIP3 H1 613 10.556 8.793 0.612 2.2291 -0.4115 2.0752 11836TIP3 H2 614 10.550 8.904 0.715 -2.3364 1.3643 0.1517 11837TIP3 OH2 615 3.697 0.863 9.866 0.2587 -0.2312 0.1650 11837TIP3 H1 616 3.782 0.820 9.849 0.8019 0.5856 0.7451 11837TIP3 H2 617 3.691 0.931 9.799 -0.5367 -1.0749 -0.6605 11838TIP3 OH2 618 5.118 5.181 2.032 0.2960 -0.3152 0.4338 11838TIP3 H1 619 5.134 5.251 1.968 0.1148 0.8486 1.6079 11838TIP3 H2 620 5.175 5.110 2.005 0.3346 0.1971 -0.9288 11839TIP3 OH2 621 11.218 4.097 10.980 -0.4158 0.7353 0.0740 11839TIP3 H1 622 11.134 4.140 10.997 -1.5303 -1.7918 1.5474 11839TIP3 H2 623 11.224 4.092 10.885 -4.4383 -3.2330 -0.2790 11840TIP3 OH2 624 10.837 0.448 3.533 0.3143 -0.1145 -0.1415 11840TIP3 H1 625 10.878 0.521 3.486 -1.4983 0.5122 -0.8598 11840TIP3 H2 626 10.749 0.442 3.495 -0.0667 -1.7568 0.9092 11841TIP3 OH2 627 5.671 4.155 12.061 -0.4819 -0.1136 -0.1415 11841TIP3 H1 628 5.619 4.227 12.098 -0.8776 -0.1250 -0.6607 11841TIP3 H2 629 5.646 4.153 11.969 2.8312 1.9846 -1.2618 11842TIP3 OH2 630 4.552 3.689 3.011 0.2157 0.0777 0.6916 11842TIP3 H1 631 4.507 3.769 2.984 -0.5593 -0.3997 0.5512 11842TIP3 H2 632 4.606 3.716 3.086 2.4291 1.4323 -1.2616 11843TIP3 OH2 633 4.195 1.528 1.879 0.3092 -0.1081 -0.4621 11843TIP3 H1 634 4.172 1.464 1.812 1.2494 -1.1568 0.1804 11843TIP3 H2 635 4.281 1.500 1.910 0.4354 1.0741 0.3282 11844TIP3 OH2 636 3.562 0.941 1.104 0.3897 -0.1719 0.4663 11844TIP3 H1 637 3.523 0.987 1.030 1.3616 0.6353 0.4342 11844TIP3 H2 638 3.639 0.897 1.067 0.2759 -0.6487 0.7876 11845TIP3 OH2 639 10.652 1.425 12.104 0.0278 0.2188 -0.4784 11845TIP3 H1 640 10.661 1.333 12.078 0.0160 0.3430 -0.9249 11845TIP3 H2 641 10.742 1.457 12.110 0.0576 0.0237 0.2616 11846TIP3 OH2 642 2.418 7.304 10.993 -0.6551 0.1015 -0.2105 11846TIP3 H1 643 2.421 7.285 10.899 -0.2568 1.2016 -0.4282 11846TIP3 H2 644 2.502 7.345 11.012 -0.6943 -0.1992 0.6567 11847TIP3 OH2 645 9.450 9.429 11.958 0.5850 0.0204 -0.2053 11847TIP3 H1 646 9.512 9.379 12.012 -1.8218 -1.3192 1.5092 11847TIP3 H2 647 9.412 9.363 11.900 0.0936 0.6448 -0.5958 11848TIP3 OH2 648 2.924 4.305 10.836 -0.1131 -0.1260 0.5071 11848TIP3 H1 649 2.918 4.335 10.927 -0.3544 0.2898 0.3592 11848TIP3 H2 650 2.909 4.384 10.784 -2.0756 -0.7233 0.0994 11849TIP3 OH2 651 0.556 8.542 11.812 0.0956 0.5043 0.1364 11849TIP3 H1 652 0.480 8.518 11.760 1.3967 0.5598 -1.9121 11849TIP3 H2 653 0.526 8.614 11.868 -1.3686 0.4361 -0.5308 11850TIP3 OH2 654 11.253 7.759 0.170 0.0627 -0.3404 0.0259 11850TIP3 H1 655 11.249 7.831 0.233 0.2493 -0.3332 0.0303 11850TIP3 H2 656 11.178 7.703 0.191 0.4042 -0.5973 0.5698 11851TIP3 OH2 657 8.245 2.834 4.034 -0.5339 0.2919 -0.1337 11851TIP3 H1 658 8.309 2.862 3.968 -0.4191 -0.3827 -0.3106 11851TIP3 H2 659 8.171 2.800 3.983 -0.7647 0.4682 0.0785 11852TIP3 OH2 660 9.911 3.376 1.861 0.6579 -0.0628 0.1266 11852TIP3 H1 661 9.851 3.451 1.857 -0.7030 -1.1432 -0.6229 11852TIP3 H2 662 9.891 3.333 1.944 1.5288 0.4463 0.6168 11853TIP3 OH2 663 6.758 8.277 12.412 0.3983 -0.0069 0.0189 11853TIP3 H1 664 6.835 8.295 12.358 0.6746 -1.4186 -0.1149 11853TIP3 H2 665 6.793 8.234 12.490 -0.2335 -0.5551 0.0106 11854TIP3 OH2 666 11.333 3.263 13.569 -0.0273 0.1600 -0.3561 11854TIP3 H1 667 11.409 3.284 13.514 -0.3599 -1.0712 -1.3312 11854TIP3 H2 668 11.336 3.168 13.578 -0.3822 0.2707 1.2162 11855TIP3 OH2 669 12.137 10.276 10.268 -0.2885 0.7458 1.1100 11855TIP3 H1 670 12.207 10.295 10.331 0.6091 0.8444 0.0966 11855TIP3 H2 671 12.067 10.239 10.322 0.9238 -0.3282 2.0205 11856TIP3 OH2 672 12.177 8.058 5.970 -0.6023 -0.2883 -0.2384 11856TIP3 H1 673 12.094 8.033 6.009 -0.3417 -0.1662 0.4146 11856TIP3 H2 674 12.226 8.097 6.042 -0.8061 1.6618 -1.0841 11857TIP3 OH2 675 4.304 11.785 10.236 0.4716 0.1946 0.4876 11857TIP3 H1 676 4.350 11.706 10.207 0.3792 0.8162 -1.4553 11857TIP3 H2 677 4.358 11.857 10.204 -0.8928 0.9276 -0.2153 11858TIP3 OH2 678 9.926 1.038 3.586 0.5841 -0.3993 0.2038 11858TIP3 H1 679 9.908 1.050 3.493 0.8281 0.3265 0.2475 11858TIP3 H2 680 9.996 0.973 3.589 0.9993 0.0272 -0.1528 11859TIP3 OH2 681 8.944 5.936 13.274 -0.1073 -0.4453 -0.3376 11859TIP3 H1 682 8.928 5.897 13.188 -0.0979 -0.1707 -0.4646 11859TIP3 H2 683 8.968 5.863 13.330 -2.4377 -1.0181 0.0282 11860TIP3 OH2 684 7.388 6.084 12.090 0.1894 0.2458 -0.6559 11860TIP3 H1 685 7.475 6.102 12.124 -0.1448 0.1345 0.2852 11860TIP3 H2 686 7.350 6.171 12.076 0.7003 0.3115 -1.7834 11861TIP3 OH2 687 8.216 6.163 0.139 -0.0297 0.1214 0.0774 11861TIP3 H1 688 8.299 6.200 0.111 0.1260 0.7270 1.2786 11861TIP3 H2 689 8.232 6.133 0.229 -1.1913 0.5383 0.4394 11862TIP3 OH2 690 1.999 11.656 10.007 -0.7179 -0.0003 -0.7666 11862TIP3 H1 691 2.004 11.578 9.951 0.8197 -0.5014 -0.0027 11862TIP3 H2 692 2.068 11.713 9.974 -0.8694 0.3948 -0.4051 11863TIP3 OH2 693 11.587 3.656 2.769 0.6319 0.6280 0.0886 11863TIP3 H1 694 11.526 3.721 2.803 -1.1654 -0.2404 -1.2619 11863TIP3 H2 695 11.608 3.600 2.844 -2.8000 -0.9316 0.1022 11864TIP3 OH2 696 4.312 10.728 9.936 0.1693 0.2277 0.4244 11864TIP3 H1 697 4.290 10.756 9.847 -0.3752 0.1274 0.5286 11864TIP3 H2 698 4.249 10.659 9.955 -0.1805 0.7481 1.1664 11865TIP3 OH2 699 4.549 0.857 12.008 -0.2502 0.0934 -0.1292 11865TIP3 H1 700 4.487 0.829 12.075 0.7945 1.0924 1.3182 11865TIP3 H2 701 4.512 0.939 11.974 -1.1501 -0.7745 -1.3587 11866TIP3 OH2 702 8.643 4.138 3.997 -0.7519 0.6643 -0.1418 11866TIP3 H1 703 8.685 4.196 4.061 0.2433 -0.4106 0.2040 11866TIP3 H2 704 8.602 4.070 4.050 0.3409 -0.4090 -0.6315 11867TIP3 OH2 705 8.655 3.219 3.030 -0.0315 -0.2807 -0.5628 11867TIP3 H1 706 8.673 3.301 2.983 1.1977 -0.3544 -0.2527 11867TIP3 H2 707 8.714 3.155 2.989 -0.1677 -0.7371 -0.0550 11868TIP3 OH2 708 5.901 11.199 1.629 -0.6930 -0.3094 -0.0325 11868TIP3 H1 709 5.876 11.179 1.539 1.7647 1.1781 -1.1529 11868TIP3 H2 710 5.995 11.214 1.625 -0.6285 0.5832 2.6671 11869TIP3 OH2 711 3.305 7.750 11.480 -0.3057 -0.8157 -0.9425 11869TIP3 H1 712 3.345 7.774 11.564 -3.2082 2.4559 -0.2573 11869TIP3 H2 713 3.235 7.689 11.504 -0.5465 -0.6013 -1.0964 11870TIP3 OH2 714 2.625 9.554 13.402 -0.3279 0.4016 0.1599 11870TIP3 H1 715 2.582 9.639 13.397 0.3418 0.9219 2.2179 11870TIP3 H2 716 2.683 9.552 13.327 -1.8176 0.8865 -1.0550 11871TIP3 OH2 717 10.652 1.844 12.438 0.3673 -0.4087 -0.0823 11871TIP3 H1 718 10.636 1.846 12.344 -0.6515 0.1069 0.0864 11871TIP3 H2 719 10.711 1.918 12.454 -1.9623 1.5393 0.0753 11872TIP3 OH2 720 3.957 3.938 5.399 -0.0248 -0.2865 0.2091 11872TIP3 H1 721 3.930 3.846 5.392 0.9742 -0.5370 -0.5375 11872TIP3 H2 722 3.902 3.984 5.335 -0.8708 -0.2657 0.9272 11873TIP3 OH2 723 7.756 11.497 10.308 -0.0193 -0.3078 -0.2631 11873TIP3 H1 724 7.729 11.453 10.227 -1.2358 1.3675 -0.8242 11873TIP3 H2 725 7.846 11.469 10.321 0.6165 0.2340 -2.8365 11874TIP3 OH2 726 0.488 0.248 13.223 -0.0387 -0.1160 -0.0039 11874TIP3 H1 727 0.553 0.232 13.292 0.3868 -1.2799 -0.6376 11874TIP3 H2 728 0.474 0.343 13.225 0.0169 -0.1106 1.6151 11875TIP3 OH2 729 5.931 9.742 9.880 -0.6688 -0.7427 -0.0326 11875TIP3 H1 730 5.936 9.733 9.785 -0.7185 -1.3930 0.0200 11875TIP3 H2 731 5.943 9.653 9.913 -0.3706 -0.4804 0.5812 11876TIP3 OH2 732 9.511 1.701 13.932 -0.3756 0.1150 -0.5693 11876TIP3 H1 733 9.470 1.623 13.969 1.2373 0.0341 1.2037 11876TIP3 H2 734 9.486 1.700 13.840 -0.3779 -2.5216 -0.6077 11877TIP3 OH2 735 7.870 10.821 10.918 0.5215 0.9154 -0.1442 11877TIP3 H1 736 7.940 10.819 10.853 0.9116 1.2094 0.2608 11877TIP3 H2 737 7.890 10.897 10.973 -0.2059 1.1011 -0.1229 11878TIP3 OH2 738 10.888 8.630 8.296 -0.2667 0.3647 -0.3380 11878TIP3 H1 739 10.908 8.539 8.319 -2.3823 -0.4206 -1.4184 11878TIP3 H2 740 10.965 8.659 8.246 0.5377 -0.7365 0.2072 11879TIP3 OH2 741 7.211 5.517 5.625 0.2649 0.0254 -0.2924 11879TIP3 H1 742 7.119 5.543 5.617 -0.2505 -1.0083 1.6438 11879TIP3 H2 743 7.259 5.599 5.624 -0.8463 0.7191 0.4978 11880TIP3 OH2 744 8.782 4.434 3.196 -0.5406 0.0687 0.3686 11880TIP3 H1 745 8.698 4.477 3.177 -0.5421 0.3861 1.0591 11880TIP3 H2 746 8.809 4.397 3.113 0.4587 3.1168 -0.8072 11881TIP3 OH2 747 3.462 11.412 8.900 -0.4750 0.0654 -0.3717 11881TIP3 H1 748 3.481 11.320 8.922 -0.6762 0.4924 1.8252 11881TIP3 H2 749 3.508 11.462 8.968 -0.6491 1.5888 -1.3402 11882TIP3 OH2 750 8.546 10.767 2.408 0.4516 -0.6367 -0.8478 11882TIP3 H1 751 8.580 10.775 2.319 0.6402 1.5627 -0.6445 11882TIP3 H2 752 8.614 10.804 2.463 -0.7353 0.5442 -0.0975 11883TIP3 OH2 753 0.469 10.302 13.976 0.7700 0.4196 -0.1380 11883TIP3 H1 754 0.511 10.317 14.061 -0.9695 -0.7067 0.9945 11883TIP3 H2 755 0.513 10.224 13.941 -0.2691 -0.7348 1.0216 11884TIP3 OH2 756 4.199 8.647 3.956 0.1890 0.5871 0.2511 11884TIP3 H1 757 4.121 8.626 3.904 1.9263 -0.7063 -1.9962 11884TIP3 H2 758 4.204 8.743 3.952 -0.8722 0.6454 -0.1970 11885TIP3 OH2 759 9.831 8.598 4.150 -0.2408 0.8040 -0.0422 11885TIP3 H1 760 9.813 8.640 4.234 -1.1374 -0.7943 0.6003 11885TIP3 H2 761 9.921 8.624 4.129 0.5085 0.1635 2.0998 11886TIP3 OH2 762 11.534 8.473 11.271 -0.0347 -0.7048 -0.3845 11886TIP3 H1 763 11.584 8.394 11.291 0.2199 -0.4653 -0.0605 11886TIP3 H2 764 11.597 8.545 11.283 -0.3076 -0.4416 -0.5147 11887TIP3 OH2 765 8.721 10.176 11.355 -0.3422 0.1634 -0.0141 11887TIP3 H1 766 8.703 10.154 11.447 1.0862 -1.2101 -0.0212 11887TIP3 H2 767 8.810 10.143 11.339 0.0756 1.8064 -1.4577 11888TIP3 OH2 768 8.254 4.627 11.464 -0.2779 0.4310 -0.0329 11888TIP3 H1 769 8.250 4.574 11.384 -0.4319 -0.5310 0.5910 11888TIP3 H2 770 8.163 4.653 11.480 -1.0315 -2.8040 1.9999 11889TIP3 OH2 771 4.080 2.796 3.644 0.7167 -0.2933 -0.2776 11889TIP3 H1 772 4.143 2.862 3.670 0.0873 0.1018 0.2973 11889TIP3 H2 773 3.995 2.841 3.648 0.2718 -1.1430 0.2002 11890TIP3 OH2 774 10.920 10.653 14.021 -0.1940 0.0980 -0.7762 11890TIP3 H1 775 10.917 10.561 13.993 0.9555 -0.5362 0.9806 11890TIP3 H2 776 10.963 10.699 13.949 2.0889 -1.3417 -0.4594 11891TIP3 OH2 777 6.190 8.882 12.537 -0.2262 0.7084 -0.1424 11891TIP3 H1 778 6.104 8.852 12.566 0.3713 -0.9298 0.0762 11891TIP3 H2 779 6.176 8.910 12.446 -1.1863 1.5132 0.2294 11892TIP3 OH2 780 11.685 10.733 0.042 -0.9087 0.0719 0.0530 11892TIP3 H1 781 11.612 10.676 0.017 -1.3068 0.2927 0.6848 11892TIP3 H2 782 11.758 10.673 0.058 -1.1587 -0.2138 0.1362 11893TIP3 OH2 783 6.948 6.954 0.719 -0.5381 -0.1879 -0.2889 11893TIP3 H1 784 7.035 6.933 0.752 -1.4856 -3.2574 0.5150 11893TIP3 H2 785 6.951 7.049 0.704 2.4915 0.0231 0.9202 11894TIP3 OH2 786 6.913 5.617 12.138 0.0703 -0.2122 -0.0465 11894TIP3 H1 787 6.889 5.635 12.047 -0.5485 -1.4985 -0.1461 11894TIP3 H2 788 6.876 5.531 12.157 -1.1778 0.6884 1.9187 11895TIP3 OH2 789 7.688 7.233 13.469 0.1340 0.2122 -0.5630 11895TIP3 H1 790 7.594 7.228 13.452 -0.0606 -1.2276 0.6156 11895TIP3 H2 791 7.695 7.288 13.547 0.3559 1.0400 -1.1640 11896TIP3 OH2 792 4.952 0.927 13.222 -0.7494 0.3531 0.3209 11896TIP3 H1 793 4.967 0.833 13.208 -2.1453 0.3104 -1.2911 11896TIP3 H2 794 5.028 0.969 13.184 0.0504 -0.1169 1.3539 11897TIP3 OH2 795 7.416 0.074 12.922 0.1275 0.1365 0.0152 11897TIP3 H1 796 7.421 0.100 13.014 -1.6435 -0.5872 0.3542 11897TIP3 H2 797 7.411 0.156 12.874 -0.1766 0.4974 0.6594 11898TIP3 OH2 798 2.925 4.070 3.495 -0.1787 0.5226 -0.0916 11898TIP3 H1 799 2.858 4.048 3.560 -0.8116 1.3332 -0.4471 11898TIP3 H2 800 2.878 4.071 3.412 0.7162 -0.9804 -0.6631 11899TIP3 OH2 801 7.520 8.159 3.705 0.6510 -0.0220 -0.0394 11899TIP3 H1 802 7.598 8.110 3.732 1.0493 0.1848 -0.7868 11899TIP3 H2 803 7.540 8.250 3.727 0.8016 0.0879 -0.6246 11900TIP3 OH2 804 4.152 6.072 13.904 -0.1512 -0.0176 -0.0005 11900TIP3 H1 805 4.107 6.023 13.973 0.9819 -1.4691 -0.2313 11900TIP3 H2 806 4.105 6.155 13.899 -1.1877 -0.4633 1.4865 11901TIP3 OH2 807 3.181 5.492 11.058 -1.0196 0.5111 -0.4639 11901TIP3 H1 808 3.180 5.443 10.975 -0.7718 -0.3452 0.0224 11901TIP3 H2 809 3.094 5.478 11.095 -0.7487 -0.0745 -0.0382 11902TIP3 OH2 810 7.648 10.514 3.397 0.6547 -0.2101 0.6866 11902TIP3 H1 811 7.601 10.501 3.315 1.6777 2.5523 -0.4417 11902TIP3 H2 812 7.727 10.460 3.387 0.0048 -1.1796 0.6018 11903TIP3 OH2 813 5.792 7.049 0.641 0.9281 -0.2419 0.0655 11903TIP3 H1 814 5.751 7.063 0.555 -1.0768 1.4204 1.1952 11903TIP3 H2 815 5.819 7.136 0.669 3.6905 -1.0455 0.2249 11904TIP3 OH2 816 6.301 9.925 10.411 -0.5821 0.6755 -0.2044 11904TIP3 H1 817 6.249 9.898 10.335 -0.3182 -0.4450 -0.0090 11904TIP3 H2 818 6.346 10.005 10.383 -0.1435 0.0394 -1.3955 11905TIP3 OH2 819 10.194 12.007 10.066 0.0744 -0.1026 0.1350 11905TIP3 H1 820 10.197 11.912 10.070 -0.3105 -0.0826 1.1571 11905TIP3 H2 821 10.280 12.036 10.097 0.4601 -0.1196 -0.8839 11906TIP3 OH2 822 1.245 5.886 2.462 0.3306 -0.4273 -0.1019 11906TIP3 H1 823 1.322 5.943 2.461 -1.2696 1.9172 -0.7831 11906TIP3 H2 824 1.203 5.903 2.546 -1.1988 1.0377 -1.0835 11907TIP3 OH2 825 8.677 6.496 11.920 0.2090 -0.5096 -0.3132 11907TIP3 H1 826 8.674 6.521 12.012 -0.4895 -1.1712 -0.1529 11907TIP3 H2 827 8.698 6.578 11.874 1.9248 -0.4331 0.5220 11908TIP3 OH2 828 5.143 1.623 4.351 -0.3904 -0.4133 -0.0844 11908TIP3 H1 829 5.075 1.617 4.418 0.2554 -1.4650 0.4939 11908TIP3 H2 830 5.205 1.686 4.386 -1.0242 0.5335 -0.6045 11909TIP3 OH2 831 0.854 11.468 10.036 -0.1466 -0.1174 -0.2885 11909TIP3 H1 832 0.911 11.500 9.966 2.0259 0.2758 1.5424 11909TIP3 H2 833 0.817 11.547 10.075 0.5025 -0.1715 0.4589 11910TIP3 OH2 834 10.802 1.035 4.104 -0.3838 -0.1525 0.6827 11910TIP3 H1 835 10.745 1.110 4.086 -0.4978 -0.2099 0.8065 11910TIP3 H2 836 10.878 1.072 4.150 1.2844 0.4808 -2.2998 11911TIP3 OH2 837 1.732 0.424 13.390 -0.3846 -0.2941 0.8272 11911TIP3 H1 838 1.668 0.436 13.320 -0.1198 -2.3056 0.1828 11911TIP3 H2 839 1.810 0.388 13.346 1.1528 1.8552 1.6208 11912TIP3 OH2 840 9.471 11.813 2.649 -0.1536 0.3018 -0.2005 11912TIP3 H1 841 9.435 11.882 2.592 0.6831 1.6142 0.8227 11912TIP3 H2 842 9.437 11.834 2.736 -1.7023 -1.8897 -0.1937 11913TIP3 OH2 843 8.072 8.449 9.174 -0.1851 -0.4694 0.2476 11913TIP3 H1 844 8.101 8.529 9.217 1.0391 -1.2072 0.8681 11913TIP3 H2 845 7.995 8.475 9.123 -0.9639 0.6977 1.9273 11914TIP3 OH2 846 11.229 6.168 8.797 0.0904 -0.2978 -0.1583 11914TIP3 H1 847 11.223 6.086 8.748 2.2212 -0.5612 -0.0612 11914TIP3 H2 848 11.321 6.194 8.790 0.4269 -0.1107 3.3165 11915TIP3 OH2 849 4.807 7.075 4.239 -0.9393 -0.6898 -0.2699 11915TIP3 H1 850 4.815 7.052 4.147 1.0379 -0.3368 -0.2286 11915TIP3 H2 851 4.867 7.015 4.284 0.1665 0.8693 0.4515 11916TIP3 OH2 852 2.511 11.054 1.039 -0.2756 0.4665 -0.4517 11916TIP3 H1 853 2.537 11.110 1.112 -0.8719 -0.8008 0.8055 11916TIP3 H2 854 2.565 11.082 0.966 0.6412 1.5237 0.5885 11917TIP3 OH2 855 2.582 6.994 0.591 -0.9218 -0.4749 0.7270 11917TIP3 H1 856 2.510 6.935 0.615 -0.0349 -1.4975 0.9260 11917TIP3 H2 857 2.652 6.972 0.652 0.1176 -0.6003 -0.4962 11918TIP3 OH2 858 1.617 8.239 9.904 -0.3443 -0.4749 0.2838 11918TIP3 H1 859 1.565 8.309 9.866 1.3336 1.1408 0.7698 11918TIP3 H2 860 1.559 8.197 9.968 -1.9769 -0.7981 -1.3317 11919TIP3 OH2 861 5.692 5.913 12.423 0.2392 0.3124 0.1506 11919TIP3 H1 862 5.633 5.917 12.498 -0.0540 0.6479 -0.0937 11919TIP3 H2 863 5.772 5.872 12.457 0.3530 1.0616 0.8082 11920TIP3 OH2 864 0.947 9.017 10.333 -0.0466 0.1944 -0.2570 11920TIP3 H1 865 0.994 9.008 10.250 1.1913 -0.3804 0.4665 11920TIP3 H2 866 1.017 9.027 10.398 -0.8930 -1.3361 0.9430 11921TIP3 OH2 867 11.036 8.857 0.604 0.0324 0.2910 -0.8489 11921TIP3 H1 868 10.987 8.936 0.580 1.8179 1.5701 -0.5246 11921TIP3 H2 869 10.990 8.786 0.560 -3.5669 0.9882 1.3681 11922TIP3 OH2 870 11.756 11.728 12.393 -0.1961 0.3400 0.7997 11922TIP3 H1 871 11.668 11.691 12.391 -0.9676 2.0064 2.0131 11922TIP3 H2 872 11.811 11.656 12.424 -1.1352 -0.6693 0.2012 11923TIP3 OH2 873 9.590 4.092 2.048 -0.4717 -0.1962 -0.0122 11923TIP3 H1 874 9.569 4.168 1.992 -1.3521 -0.8763 -0.6287 11923TIP3 H2 875 9.686 4.089 2.047 -0.4352 0.5472 -0.4817 11924TIP3 OH2 876 8.325 10.727 2.223 -0.3708 -0.2398 -0.6653 11924TIP3 H1 877 8.357 10.655 2.278 1.0787 -0.1974 -1.4010 11924TIP3 H2 878 8.289 10.790 2.284 -0.1908 -0.8809 0.1233 11925TIP3 OH2 879 8.768 11.579 12.529 0.3311 -0.1786 -0.0966 11925TIP3 H1 880 8.674 11.592 12.543 0.5145 0.8610 0.2963 11925TIP3 H2 881 8.776 11.488 12.501 -0.8443 -0.1292 -0.6603 11926TIP3 OH2 882 8.701 9.696 12.241 0.2693 0.1123 -1.0115 11926TIP3 H1 883 8.756 9.643 12.183 1.5941 0.2412 0.0621 11926TIP3 H2 884 8.622 9.645 12.253 0.9360 -0.9727 -1.1295 11927TIP3 OH2 885 11.829 3.424 13.847 0.1591 -0.6232 -0.0653 11927TIP3 H1 886 11.848 3.340 13.807 -0.0020 0.4358 -2.5606 11927TIP3 H2 887 11.758 3.407 13.908 -0.8979 -2.0548 -1.6392 11928TIP3 OH2 888 8.679 10.911 1.847 -0.0991 -0.2031 0.3112 11928TIP3 H1 889 8.614 10.870 1.790 0.7045 -1.8876 0.5502 11928TIP3 H2 890 8.679 11.003 1.822 -3.1813 0.0505 0.8779 11929TIP3 OH2 891 1.695 3.571 13.607 0.6649 -0.2802 0.4916 11929TIP3 H1 892 1.605 3.555 13.634 0.6776 -0.9590 0.1305 11929TIP3 H2 893 1.707 3.519 13.527 1.0108 0.7212 -0.1380 11930TIP3 OH2 894 11.553 2.751 0.455 0.4637 0.4353 0.3559 11930TIP3 H1 895 11.592 2.665 0.442 0.9164 0.6313 0.3925 11930TIP3 H2 896 11.464 2.743 0.421 0.7018 0.1283 -0.1952 11931TIP3 OH2 897 2.174 1.666 2.591 -0.7042 -0.0305 -0.4060 11931TIP3 H1 898 2.201 1.735 2.653 -0.8881 -0.1572 -0.1841 11931TIP3 H2 899 2.124 1.712 2.525 -1.1431 -0.0046 -0.0575 11932TIP3 OH2 900 1.585 11.104 1.821 -0.3190 -0.4087 0.5138 11932TIP3 H1 901 1.539 11.057 1.752 0.0584 -0.0240 -0.0160 11932TIP3 H2 902 1.570 11.196 1.801 0.0344 -0.2922 0.7709 11933TIP3 OH2 903 10.944 0.454 4.450 -0.2138 -0.4665 -0.0316 11933TIP3 H1 904 10.948 0.373 4.501 1.3661 -1.9379 -2.2765 11933TIP3 H2 905 10.859 0.452 4.407 0.1638 -1.4163 -0.7596 11934TIP3 OH2 906 7.655 9.558 0.033 -0.2630 0.2281 0.4390 11934TIP3 H1 907 7.649 9.548 0.128 -3.4632 -0.5453 0.2676 11934TIP3 H2 908 7.628 9.473 14.231 -0.1005 0.8120 -1.1855 11935TIP3 OH2 909 3.901 2.585 2.078 0.0126 -0.4734 0.5271 11935TIP3 H1 910 3.952 2.617 2.152 -1.4622 0.7579 1.0383 11935TIP3 H2 911 3.949 2.616 2.001 2.1834 -2.7015 0.8222 11936TIP3 OH2 912 2.864 7.336 10.375 -0.0665 -0.2950 0.1845 11936TIP3 H1 913 2.792 7.394 10.396 0.7370 1.0769 -0.7011 11936TIP3 H2 914 2.826 7.269 10.318 -0.8680 -0.3001 0.7139 11937TIP3 OH2 915 1.302 3.711 14.039 0.5601 0.0090 0.0479 11937TIP3 H1 916 1.312 3.707 14.134 1.1894 -0.1294 -0.0180 11937TIP3 H2 917 1.217 3.671 14.021 -0.1456 1.1949 0.6542 11938TIP3 OH2 918 2.108 4.663 12.041 0.3372 0.6267 -0.2634 11938TIP3 H1 919 2.152 4.644 11.958 0.0991 -0.2718 -0.1974 11938TIP3 H2 920 2.117 4.583 12.092 -2.4918 -0.1531 -0.7636 11939TIP3 OH2 921 10.139 0.770 13.937 0.5929 0.1994 -0.6991 11939TIP3 H1 922 10.080 0.845 13.938 -0.5946 -0.6888 -0.5486 11939TIP3 H2 923 10.141 0.739 14.027 1.0088 0.0082 -0.7707 11940TIP3 OH2 924 10.525 8.182 4.893 -0.7887 -0.5332 0.6068 11940TIP3 H1 925 10.440 8.158 4.856 0.0326 -0.3359 -1.4917 11940TIP3 H2 926 10.505 8.251 4.956 -2.2691 -1.1264 0.8268 11941TIP3 OH2 927 5.300 3.663 11.680 -0.3784 -0.5946 0.0194 11941TIP3 H1 928 5.215 3.670 11.637 -1.0562 1.4900 1.5532 11941TIP3 H2 929 5.299 3.576 11.720 -0.8621 -1.4498 -1.7361 11942TIP3 OH2 930 2.747 8.224 11.881 -0.2685 -0.2841 0.5150 11942TIP3 H1 931 2.723 8.316 11.884 -2.5635 -0.8546 2.2338 11942TIP3 H2 932 2.704 8.190 11.802 1.6933 0.2884 -0.9042 11943TIP3 OH2 933 11.446 12.189 10.432 0.5792 -0.3252 -0.1245 11943TIP3 H1 934 11.412 12.189 10.522 -0.4276 1.4927 -0.4572 11943TIP3 H2 935 11.368 12.199 10.377 1.4585 3.5341 -0.9401 11944TIP3 OH2 936 10.863 0.184 13.629 -0.5793 0.1949 0.3132 11944TIP3 H1 937 10.946 0.137 13.637 0.0456 0.7624 -1.9681 11944TIP3 H2 938 10.873 0.260 13.686 0.7549 0.5671 -0.3590 11945TIP3 OH2 939 4.630 11.446 10.605 0.3101 -0.6786 -0.2707 11945TIP3 H1 940 4.716 11.457 10.645 -0.3058 1.1765 0.6320 11945TIP3 H2 941 4.649 11.408 10.519 2.1120 0.5989 -0.4865 11946TIP3 OH2 942 5.127 1.143 5.322 -0.9053 -0.3303 -0.0142 11946TIP3 H1 943 5.082 1.060 5.337 0.0286 -0.9411 -0.5064 11946TIP3 H2 944 5.068 1.209 5.358 -2.7443 -0.9966 -1.6316 11947TIP3 OH2 945 6.525 10.514 1.546 -0.0551 0.1651 -0.3712 11947TIP3 H1 946 6.467 10.589 1.530 0.3597 0.7461 0.7434 11947TIP3 H2 947 6.585 10.545 1.614 0.6709 -0.9007 -0.5129 11948TIP3 OH2 948 8.433 9.008 4.035 -0.4609 0.1658 -0.0485 11948TIP3 H1 949 8.390 9.002 4.120 -0.5975 0.1958 -0.1141 11948TIP3 H2 950 8.526 9.022 4.055 -0.1755 -1.6590 0.1221 11949TIP3 OH2 951 12.104 5.527 2.850 0.1274 -0.1883 0.6842 11949TIP3 H1 952 12.053 5.608 2.850 -0.2600 -0.4202 1.7841 11949TIP3 H2 953 12.179 5.546 2.794 -0.9781 0.2655 -0.7070 11950TIP3 OH2 954 5.245 10.549 2.388 -0.2829 -0.0659 -0.1493 11950TIP3 H1 955 5.170 10.584 2.340 1.3873 1.2376 -1.9996 11950TIP3 H2 956 5.264 10.615 2.454 -0.2504 0.0317 -0.2555 11951TIP3 OH2 957 0.355 8.219 10.606 0.5340 -0.6460 0.6125 11951TIP3 H1 958 0.319 8.263 10.530 0.9678 -0.5010 0.4890 11951TIP3 H2 959 0.421 8.279 10.641 -0.1967 -0.3650 1.5630 11952TIP3 OH2 960 10.684 10.445 12.052 -0.2501 -1.4346 0.5924 11952TIP3 H1 961 10.649 10.516 11.997 1.6185 -1.4278 -0.6867 11952TIP3 H2 962 10.632 10.449 12.132 0.1712 1.8186 0.8389 11953TIP3 OH2 963 0.562 3.900 10.437 -0.2739 0.0037 -0.3603 11953TIP3 H1 964 0.578 3.951 10.357 -0.8898 2.3275 0.9143 11953TIP3 H2 965 0.642 3.909 10.487 -0.9614 1.2040 0.5929 11954TIP3 OH2 966 6.745 0.759 5.086 -0.5665 -0.4591 0.6041 11954TIP3 H1 967 6.808 0.800 5.027 -0.7068 -0.0516 0.7347 11954TIP3 H2 968 6.785 0.768 5.173 -0.9899 0.1666 0.7372 11955TIP3 OH2 969 3.879 4.522 2.764 0.3344 0.8266 -0.2111 11955TIP3 H1 970 3.931 4.482 2.695 -0.0072 1.8709 -1.0969 11955TIP3 H2 971 3.788 4.498 2.742 0.3969 -2.3060 2.1559 11956TIP3 OH2 972 7.447 9.254 0.912 -0.1535 0.0858 0.4095 11956TIP3 H1 973 7.358 9.284 0.893 0.1119 0.2223 -0.6830 11956TIP3 H2 974 7.498 9.335 0.923 0.0896 0.0270 -0.2430 11957TIP3 OH2 975 6.819 5.066 14.095 -0.8324 0.1151 -0.1840 11957TIP3 H1 976 6.857 5.065 14.182 -0.1544 1.6512 -0.4277 11957TIP3 H2 977 6.861 4.993 14.049 0.0477 0.3234 0.2762 11958TIP3 OH2 978 3.316 8.324 12.748 -0.2049 0.1008 -0.0682 11958TIP3 H1 979 3.228 8.321 12.785 -0.0588 1.2801 0.4279 11958TIP3 H2 980 3.315 8.258 12.678 -0.9867 -0.9993 0.9511 11959TIP3 OH2 981 2.161 2.889 12.692 -0.1108 -0.5379 0.2175 11959TIP3 H1 982 2.147 2.981 12.672 -1.6470 -0.8633 -0.3350 11959TIP3 H2 983 2.102 2.870 12.765 1.0891 -0.8103 1.1527 11960TIP3 OH2 984 11.819 0.257 12.814 0.3820 -0.0413 0.0865 11960TIP3 H1 985 11.856 0.172 12.788 -1.8986 -0.4637 -2.1838 11960TIP3 H2 986 11.842 0.316 12.742 -2.2865 -0.0723 -0.8881 11961TIP3 OH2 987 11.208 3.602 14.231 0.0362 -0.2292 0.1135 11961TIP3 H1 988 11.158 3.612 14.149 -1.6888 -2.7701 0.7306 11961TIP3 H2 989 11.141 3.588 0.065 1.4388 1.2707 1.9425 11962TIP3 OH2 990 0.426 1.337 3.305 0.2669 -0.0926 0.0471 11962TIP3 H1 991 0.481 1.287 3.365 0.9140 0.6604 0.0986 11962TIP3 H2 992 0.438 1.429 3.331 0.7154 0.2741 -1.3397 11963TIP3 OH2 993 9.493 1.170 1.519 0.4020 -0.3537 0.7871 11963TIP3 H1 994 9.565 1.200 1.574 1.3336 0.3279 -0.7463 11963TIP3 H2 995 9.477 1.080 1.547 2.8922 -1.0649 0.1564 11964TIP3 OH2 996 6.055 6.221 11.325 -0.1120 -0.4968 0.6548 11964TIP3 H1 997 6.005 6.145 11.297 -0.4215 -0.3597 0.8256 11964TIP3 H2 998 6.024 6.239 11.414 -0.5119 0.2125 0.3798 11965TIP3 OH2 999 7.067 2.884 2.306 0.4731 -0.2174 0.4131 11965TIP3 H1 1000 7.106 2.950 2.363 -0.3009 2.5335 -1.9648 11965TIP3 H2 1001 6.976 2.878 2.334 -0.1701 1.8822 -1.0002 11966TIP3 OH2 1002 0.308 4.590 12.705 0.0947 -0.1667 -0.1620 11966TIP3 H1 1003 0.340 4.524 12.643 -2.7758 -2.1203 0.3114 11966TIP3 H2 1004 0.361 4.577 12.783 -1.0127 -2.6519 0.2660 11967TIP3 OH2 1005 7.644 10.643 10.328 -0.0237 -0.2232 -0.3876 11967TIP3 H1 1006 7.687 10.568 10.368 -0.5848 -0.4069 -0.1229 11967TIP3 H2 1007 7.709 10.714 10.335 -0.2411 -0.1470 1.1779 11968TIP3 OH2 1008 2.674 0.932 13.636 0.0914 -0.1714 0.1278 11968TIP3 H1 1009 2.666 1.014 13.685 -0.0456 -0.6584 0.9414 11968TIP3 H2 1010 2.766 0.930 13.608 0.6898 -0.7381 1.9519 11969TIP3 OH2 1011 9.986 3.399 10.374 0.0528 0.1153 -0.2299 11969TIP3 H1 1012 9.992 3.304 10.364 0.9041 -0.0862 1.7609 11969TIP3 H2 1013 10.072 3.432 10.347 0.1248 0.2028 0.1012 11970TIP3 OH2 1014 4.322 10.188 10.380 -0.3312 0.7141 0.3328 11970TIP3 H1 1015 4.277 10.103 10.369 -0.2282 0.5097 1.3549 11970TIP3 H2 1016 4.393 10.186 10.316 -0.8367 0.3870 -0.2360 11971TIP3 OH2 1017 10.191 11.647 3.229 0.0186 -0.2852 -0.3155 11971TIP3 H1 1018 10.200 11.727 3.280 3.3971 0.2330 -1.4686 11971TIP3 H2 1019 10.189 11.676 3.138 -0.0703 -1.4704 -0.7166 11972TIP3 OH2 1020 4.961 10.350 3.242 0.3294 0.3054 0.3187 11972TIP3 H1 1021 4.881 10.395 3.269 0.6388 1.5684 -0.7819 11972TIP3 H2 1022 5.016 10.418 3.205 0.9017 -0.9374 -1.2496 11973TIP3 OH2 1023 3.295 9.642 4.621 -0.5305 -0.4492 -0.2837 11973TIP3 H1 1024 3.253 9.683 4.546 -1.0844 -0.3168 0.0886 11973TIP3 H2 1025 3.373 9.696 4.637 -0.8069 -0.0304 -0.3162 11974TIP3 OH2 1026 3.414 7.886 3.575 0.3850 -0.4242 -0.5504 11974TIP3 H1 1027 3.346 7.939 3.616 0.8825 -2.1866 2.9372 11974TIP3 H2 1028 3.375 7.855 3.494 -2.3275 0.0082 0.4872 11975TIP3 OH2 1029 7.294 7.080 12.693 0.1646 -0.4884 -0.3714 11975TIP3 H1 1030 7.245 7.148 12.740 -1.9793 -0.9105 -1.8675 11975TIP3 H2 1031 7.337 7.127 12.622 0.1952 -0.4303 -0.3150 11976TIP3 OH2 1032 7.274 0.444 11.997 0.2524 0.1408 -0.5192 11976TIP3 H1 1033 7.331 0.425 11.923 -0.3238 1.5681 -1.3730 11976TIP3 H2 1034 7.201 0.494 11.959 0.4216 1.7309 1.1221 11977TIP3 OH2 1035 9.063 4.827 11.224 0.4802 -0.2949 0.1468 11977TIP3 H1 1036 9.062 4.899 11.287 1.1352 1.1206 -1.3929 11977TIP3 H2 1037 9.038 4.750 11.275 -1.0790 1.1510 1.6838 11978TIP3 OH2 1038 1.444 11.017 11.647 -0.2677 0.3326 -0.2444 11978TIP3 H1 1039 1.531 11.043 11.618 0.3483 -0.0599 1.1986 11978TIP3 H2 1040 1.442 10.922 11.637 -0.2400 0.2528 0.4724 11979TIP3 OH2 1041 4.314 10.771 4.194 -0.1334 0.3724 0.3358 11979TIP3 H1 1042 4.382 10.832 4.221 -1.6468 1.8224 1.1031 11979TIP3 H2 1043 4.281 10.733 4.275 0.0004 -0.6122 -0.0506 11980TIP3 OH2 1044 10.148 7.800 11.553 0.1898 -0.2406 0.2316 11980TIP3 H1 1045 10.201 7.750 11.616 0.6878 -0.1996 -0.1466 11980TIP3 H2 1046 10.141 7.743 11.477 -1.1364 -0.6381 0.6271 11981TIP3 OH2 1047 5.815 1.783 12.730 0.5270 0.1254 0.2295 11981TIP3 H1 1048 5.775 1.817 12.650 1.4529 -1.4112 -0.9346 11981TIP3 H2 1049 5.743 1.737 12.774 0.3887 -0.4731 -0.5904 11982TIP3 OH2 1050 11.162 6.588 4.543 0.3144 0.0654 0.0202 11982TIP3 H1 1051 11.125 6.594 4.455 1.3867 1.0177 -0.3802 11982TIP3 H2 1052 11.151 6.676 4.580 0.3596 -0.1855 0.6531 11983TIP3 OH2 1053 9.735 11.540 13.514 -0.3054 0.2953 0.3898 11983TIP3 H1 1054 9.747 11.626 13.475 -0.3406 -0.1766 -0.7034 11983TIP3 H2 1055 9.668 11.499 13.460 -1.1934 0.0331 1.6618 11984TIP3 OH2 1056 1.365 1.074 9.890 -0.1734 -0.5525 0.3901 11984TIP3 H1 1057 1.433 1.113 9.945 0.6576 0.0867 -1.0239 11984TIP3 H2 1058 1.286 1.122 9.911 0.3224 0.2612 0.4155 11985TIP3 OH2 1059 2.462 5.403 13.160 0.3882 0.1233 -0.6743 11985TIP3 H1 1060 2.452 5.488 13.118 -0.2576 0.6500 0.5156 11985TIP3 H2 1061 2.480 5.423 13.252 -4.2265 -0.9153 0.7185 11986TIP3 OH2 1062 10.177 0.522 10.971 -0.2271 0.2455 0.7929 11986TIP3 H1 1063 10.236 0.593 10.944 -0.0795 -0.2185 -0.1511 11986TIP3 H2 1064 10.090 0.561 10.969 -0.0855 0.5743 0.9073 11987TIP3 OH2 1065 10.945 12.203 9.466 -0.6815 0.1460 0.0825 11987TIP3 H1 1066 10.903 0.013 9.418 -1.1046 -0.1979 -0.0722 11987TIP3 H2 1067 10.872 12.155 9.505 -0.3364 0.4531 1.1196 11988TIP3 OH2 1068 8.852 0.152 3.758 0.3326 0.0815 0.9718 11988TIP3 H1 1069 8.760 0.180 3.753 0.6832 1.2984 0.9860 11988TIP3 H2 1070 8.902 0.231 3.739 1.3864 -0.6470 0.6338 11989TIP3 OH2 1071 0.323 11.687 13.492 -0.2692 -0.5145 -0.3548 11989TIP3 H1 1072 0.324 11.610 13.435 -2.3631 0.6421 -2.1108 11989TIP3 H2 1073 0.255 11.668 13.557 -0.3362 -0.3965 -0.3910 11990TIP3 OH2 1074 2.746 9.176 13.421 0.3767 -0.0588 0.1062 11990TIP3 H1 1075 2.701 9.130 13.351 0.3708 2.2553 -1.5143 11990TIP3 H2 1076 2.688 9.167 13.497 0.6746 -3.1299 0.0575 11991TIP3 OH2 1077 11.981 8.728 8.457 0.1051 -0.6672 0.1824 11991TIP3 H1 1078 12.014 8.818 8.457 -0.8136 -0.3246 0.0265 11991TIP3 H2 1079 12.055 8.676 8.425 2.0369 -0.5313 3.9059 11992TIP3 OH2 1080 8.195 10.466 11.167 0.6440 -0.2479 -0.2629 11992TIP3 H1 1081 8.225 10.460 11.258 -0.8138 -2.5539 0.1363 11992TIP3 H2 1082 8.135 10.541 11.167 0.9416 0.0094 0.5669 11993TIP3 OH2 1083 5.318 11.573 3.733 0.5655 -0.5886 -0.3172 11993TIP3 H1 1084 5.279 11.634 3.670 0.2564 -0.0496 0.3747 11993TIP3 H2 1085 5.258 11.499 3.735 -0.7514 0.4601 1.1212 11994TIP3 OH2 1086 4.440 11.027 13.961 -0.8199 -0.0251 -0.2922 11994TIP3 H1 1087 4.485 11.053 14.041 -0.4389 0.6314 -0.7076 11994TIP3 H2 1088 4.367 10.972 13.990 -0.5961 0.0893 0.4872 11995TIP3 OH2 1089 3.362 3.221 3.210 -0.3026 0.3576 0.2310 11995TIP3 H1 1090 3.363 3.316 3.205 -0.5842 0.2954 -1.3093 11995TIP3 H2 1091 3.425 3.201 3.280 -0.1419 1.6529 0.4876 11996TIP3 OH2 1092 9.491 2.264 9.636 -0.2671 -0.3748 0.2195 11996TIP3 H1 1093 9.434 2.195 9.603 1.0127 -0.5329 -1.8199 11996TIP3 H2 1094 9.575 2.220 9.654 0.3465 0.4978 -0.4303 11997TIP3 OH2 1095 7.092 3.572 12.476 0.2768 -0.1864 -0.2137 11997TIP3 H1 1096 7.127 3.636 12.415 1.1757 -1.4232 -1.0476 11997TIP3 H2 1097 7.073 3.495 12.422 -2.0226 -0.2172 0.5262 11998TIP3 OH2 1098 2.316 0.200 1.581 -0.0778 -0.1520 0.2535 11998TIP3 H1 1099 2.236 0.154 1.606 -1.1988 -0.1312 -2.8398 11998TIP3 H2 1100 2.349 0.150 1.506 2.9149 -0.1788 1.4545 11999TIP3 OH2 1101 8.694 2.310 1.521 -0.5293 -0.7145 0.3722 11999TIP3 H1 1102 8.764 2.375 1.510 -0.2811 -0.9845 0.3474 11999TIP3 H2 1103 8.630 2.332 1.453 -0.0142 -1.0588 -0.2368 12000TIP3 OH2 1104 5.009 8.163 3.127 0.0635 0.1557 -0.3690 12000TIP3 H1 1105 5.024 8.202 3.041 3.1731 -0.5498 -0.2443 12000TIP3 H2 1106 5.092 8.122 3.150 -1.4060 -1.7731 1.9458 12001TIP3 OH2 1107 5.743 6.255 10.469 -0.6969 0.1270 0.0568 12001TIP3 H1 1108 5.757 6.162 10.485 -0.7152 0.3353 1.3596 12001TIP3 H2 1109 5.830 6.295 10.480 -1.1243 0.6075 2.2651 12002TIP3 OH2 1110 3.893 11.148 13.418 -0.4564 0.3692 0.3633 12002TIP3 H1 1111 3.806 11.178 13.446 -0.4880 -0.3621 1.0899 12002TIP3 H2 1112 3.885 11.140 13.323 -1.4860 -0.5695 0.5004 12003TIP3 OH2 1113 9.827 6.001 0.640 0.2684 0.0653 -0.2677 12003TIP3 H1 1114 9.899 5.939 0.632 1.2865 0.8149 2.0980 12003TIP3 H2 1115 9.800 5.995 0.732 -0.9229 1.6916 -0.4612 12004TIP3 OH2 1116 10.425 1.999 0.865 -0.0435 0.5579 -0.2322 12004TIP3 H1 1117 10.468 1.976 0.948 0.0507 -0.4512 -0.5500 12004TIP3 H2 1118 10.450 2.091 0.850 0.8340 0.4186 0.3071 12005TIP3 OH2 1119 12.188 6.673 9.818 -0.0533 0.2954 -0.8592 12005TIP3 H1 1120 12.171 6.726 9.740 1.8267 1.2067 -0.7084 12005TIP3 H2 1121 12.102 6.652 9.853 -0.8747 1.6370 -2.0196 12006TIP3 OH2 1122 4.423 9.595 0.409 -0.3817 0.1407 0.2623 12006TIP3 H1 1123 4.366 9.647 0.466 -1.9046 -0.4917 -0.6103 12006TIP3 H2 1124 4.366 9.524 0.377 0.8282 -0.3487 -0.8938 12007TIP3 OH2 1125 2.561 9.485 2.590 0.2499 0.1036 0.2594 12007TIP3 H1 1126 2.640 9.528 2.557 -0.2275 -1.1418 -2.9281 12007TIP3 H2 1127 2.538 9.422 2.522 -1.8069 -1.7561 2.4680 12008TIP3 OH2 1128 10.207 1.044 11.565 -0.5498 -0.3273 0.1575 12008TIP3 H1 1129 10.156 1.103 11.621 0.8880 1.7242 -0.5940 12008TIP3 H2 1130 10.141 0.995 11.516 -1.8042 0.0991 1.3391 12009TIP3 OH2 1131 6.720 6.651 1.589 0.1255 -0.1563 0.2205 12009TIP3 H1 1132 6.716 6.746 1.598 3.1473 -0.0429 1.7969 12009TIP3 H2 1133 6.770 6.637 1.508 0.1559 -0.3752 0.2767 12010TIP3 OH2 1134 4.202 5.299 11.606 0.0617 -0.3883 0.4490 12010TIP3 H1 1135 4.149 5.222 11.587 1.8639 -1.6761 0.4003 12010TIP3 H2 1136 4.238 5.325 11.521 -1.1474 1.0069 0.3390 12011TIP3 OH2 1137 1.809 0.137 12.025 -0.2897 -0.3940 0.0303 12011TIP3 H1 1138 1.811 0.224 11.986 1.1743 -0.6600 -0.5675 12011TIP3 H2 1139 1.859 0.145 12.106 1.6325 -1.0861 -1.0293 12012TIP3 OH2 1140 12.187 6.609 9.309 0.6177 0.2627 -0.0456 12012TIP3 H1 1141 12.121 6.554 9.351 0.1230 1.5530 0.9288 12012TIP3 H2 1142 12.180 6.587 9.216 -0.6895 -0.1520 0.1274 12013TIP3 OH2 1143 5.285 4.606 5.722 0.4305 0.2602 0.3111 12013TIP3 H1 1144 5.349 4.550 5.678 0.9216 -0.5568 2.0069 12013TIP3 H2 1145 5.327 4.692 5.725 -0.3057 0.7952 -2.2602 12014TIP3 OH2 1146 0.193 10.893 4.645 0.5223 0.5694 0.1716 12014TIP3 H1 1147 0.210 10.983 4.674 1.8062 -0.1025 1.6530 12014TIP3 H2 1148 0.279 10.851 4.644 0.0026 -0.5472 -0.9337 12015TIP3 OH2 1149 6.756 1.759 11.627 0.1119 -0.0547 0.3260 12015TIP3 H1 1150 6.762 1.668 11.595 -1.1413 -0.2274 0.5124 12015TIP3 H2 1151 6.757 1.751 11.722 -0.9569 0.0229 0.3578 12016TIP3 OH2 1152 9.640 2.955 10.966 -0.1085 0.1633 -0.2130 12016TIP3 H1 1153 9.621 3.046 10.988 -0.3124 0.5071 -1.7432 12016TIP3 H2 1154 9.556 2.911 10.971 -0.2048 0.3023 -0.5413 12017TIP3 OH2 1155 4.087 8.784 11.079 -0.3218 0.1657 -0.0559 12017TIP3 H1 1156 4.148 8.857 11.065 2.7842 -1.8505 1.6625 12017TIP3 H2 1157 4.047 8.802 11.163 0.6221 -0.1418 0.4802 12018TIP3 OH2 1158 0.180 9.936 14.003 0.0317 0.2733 0.5168 12018TIP3 H1 1159 0.130 9.905 14.078 -0.3758 1.9798 0.9717 12018TIP3 H2 1160 0.114 9.952 13.935 0.0107 1.8969 0.9015 12019TIP3 OH2 1161 0.504 3.065 1.144 0.1238 -0.2585 0.0530 12019TIP3 H1 1162 0.441 2.994 1.157 -0.4432 -0.0967 -1.5407 12019TIP3 H2 1163 0.461 3.143 1.180 -0.9600 -0.0076 -1.6725 12020TIP3 OH2 1164 2.513 6.558 14.116 -0.6012 0.1236 0.1148 12020TIP3 H1 1165 2.478 6.645 14.134 0.8965 0.5565 1.1258 12020TIP3 H2 1166 2.439 6.509 14.082 -1.4537 1.8259 -0.6098 12021TIP3 OH2 1167 5.158 5.631 4.691 -0.4792 -0.0899 -0.2604 12021TIP3 H1 1168 5.115 5.565 4.637 2.2609 -2.5702 0.3368 12021TIP3 H2 1169 5.173 5.704 4.631 -0.4032 -1.4476 -1.9931 12022TIP3 OH2 1170 6.124 0.065 4.633 0.2391 -0.7569 0.1515 12022TIP3 H1 1171 6.184 0.050 4.560 -0.4810 0.6654 -0.7985 12022TIP3 H2 1172 6.111 0.160 4.633 -0.1099 -0.7840 1.8792 12023TIP3 OH2 1173 6.666 11.195 12.911 -0.1875 0.0387 0.1244 12023TIP3 H1 1174 6.711 11.254 12.972 0.4114 0.6768 -0.8920 12023TIP3 H2 1175 6.714 11.112 12.918 -1.2370 -0.4844 1.8049 12024TIP3 OH2 1176 8.158 8.331 3.660 0.1150 0.3314 0.3483 12024TIP3 H1 1177 8.176 8.401 3.723 0.9164 -0.4081 0.9741 12024TIP3 H2 1178 8.168 8.372 3.574 2.2729 0.6204 0.6781 12025TIP3 OH2 1179 4.389 8.640 12.723 0.6605 -0.1636 0.5963 12025TIP3 H1 1180 4.324 8.670 12.786 0.2388 0.7988 -0.2613 12025TIP3 H2 1181 4.443 8.578 12.771 -1.0257 -1.1734 1.2752 12026TIP3 OH2 1182 0.452 5.614 5.131 0.2232 0.4656 -0.0261 12026TIP3 H1 1183 0.414 5.661 5.205 -2.6885 -0.3025 -0.8887 12026TIP3 H2 1184 0.498 5.540 5.170 0.7584 1.3616 1.0958 12027TIP3 OH2 1185 0.240 9.833 12.955 0.7287 0.0760 0.2994 12027TIP3 H1 1186 0.251 9.925 12.980 0.4072 0.5442 -1.2096 12027TIP3 H2 1187 0.146 9.820 12.950 0.7413 0.4936 -2.2609 12028TIP3 OH2 1188 8.733 7.659 0.429 -0.1416 0.5790 0.1999 12028TIP3 H1 1189 8.773 7.572 0.428 -1.0032 0.1722 -0.3343 12028TIP3 H2 1190 8.783 7.709 0.365 -1.2697 -0.3230 -1.4748 12029TIP3 OH2 1191 10.807 7.732 14.081 0.1722 0.1577 -0.1302 12029TIP3 H1 1192 10.795 7.796 14.151 -1.6367 0.0673 -0.3160 12029TIP3 H2 1193 10.738 7.750 14.019 0.5890 -0.9840 -0.9680 12030TIP3 OH2 1194 9.129 9.805 3.192 -0.2214 -0.3826 -0.5238 12030TIP3 H1 1195 9.119 9.713 3.168 -0.5714 -1.0613 1.9104 12030TIP3 H2 1196 9.191 9.804 3.265 -0.7418 1.2399 -0.0178 12031TIP3 OH2 1197 3.436 6.785 7.732 -0.0245 -0.0966 0.0117 12031TIP3 H1 1198 3.498 6.848 7.770 -0.6408 0.0252 0.8395 12031TIP3 H2 1199 3.470 6.700 7.760 0.7080 -0.1458 -0.9595 12032TIP3 OH2 1200 11.022 6.689 12.558 -0.2203 0.6353 0.4513 12032TIP3 H1 1201 11.017 6.681 12.463 -0.0836 -1.0569 0.5557 12032TIP3 H2 1202 10.971 6.614 12.591 -1.0996 1.7431 1.7228 12033TIP3 OH2 1203 4.833 8.926 11.924 -0.8104 0.0190 0.3458 12033TIP3 H1 1204 4.871 8.838 11.919 -0.1041 0.2823 0.8924 12033TIP3 H2 1205 4.780 8.934 11.845 -0.0280 -0.4961 -0.2404 12034TIP3 OH2 1206 10.985 5.510 12.011 0.2517 0.1488 -0.0016 12034TIP3 H1 1207 10.942 5.595 12.011 -1.3772 -0.6323 0.0531 12034TIP3 H2 1208 11.039 5.509 11.932 1.7740 1.9042 0.9396 12035TIP3 OH2 1209 8.584 10.545 4.587 0.7873 -0.5187 -1.0294 12035TIP3 H1 1210 8.505 10.592 4.613 1.0549 0.0132 -1.1635 12035TIP3 H2 1211 8.627 10.603 4.524 1.7274 -0.4107 -0.3060 12036TIP3 OH2 1212 11.428 8.340 14.088 -0.2442 0.1667 0.1187 12036TIP3 H1 1213 11.368 8.409 14.115 -0.1380 -0.2179 1.3906 12036TIP3 H2 1214 11.493 8.335 14.158 1.3673 0.6589 -1.2783 12037TIP3 OH2 1215 6.634 11.907 0.509 -0.1509 -0.3381 -0.0008 12037TIP3 H1 1216 6.623 11.926 0.602 1.1154 -1.2637 0.3659 12037TIP3 H2 1217 6.723 11.935 0.488 -0.2475 -0.5921 -0.8208 12038TIP3 OH2 1218 1.555 9.701 4.532 -0.4492 -0.0115 0.0346 12038TIP3 H1 1219 1.499 9.747 4.594 0.8114 1.6468 0.0048 12038TIP3 H2 1220 1.634 9.755 4.525 -0.2233 -0.5266 -2.4359 12039TIP3 OH2 1221 9.873 3.614 0.244 -0.4678 0.4372 -0.3064 12039TIP3 H1 1222 9.941 3.549 0.264 -0.2794 -0.1488 -2.5440 12039TIP3 H2 1223 9.797 3.587 0.295 0.7477 0.7388 1.7669 12040TIP3 OH2 1224 1.222 6.899 3.218 0.4778 -0.4355 -0.0897 12040TIP3 H1 1225 1.200 6.814 3.254 -0.0092 0.2544 1.3020 12040TIP3 H2 1226 1.315 6.892 3.195 0.3423 -1.4464 -0.3542 12041TIP3 OH2 1227 0.970 1.360 3.381 0.0924 -0.0407 0.0485 12041TIP3 H1 1228 0.978 1.407 3.297 -2.6090 0.8841 0.1913 12041TIP3 H2 1229 1.035 1.401 3.438 1.0621 0.2217 -1.1998 12042TIP3 OH2 1230 5.962 7.646 1.288 -0.5275 -0.2239 0.1704 12042TIP3 H1 1231 5.938 7.602 1.370 0.2055 -0.9199 0.0252 12042TIP3 H2 1232 5.912 7.600 1.221 -1.2481 0.4485 0.2334 12043TIP3 OH2 1233 9.321 1.051 11.901 0.0735 -0.5096 -0.3985 12043TIP3 H1 1234 9.400 1.097 11.930 -0.3929 -0.2504 0.4753 12043TIP3 H2 1235 9.256 1.120 11.887 -0.2502 -0.7930 -0.3122 12044TIP3 OH2 1236 4.088 9.476 0.316 0.8080 0.6485 0.1166 12044TIP3 H1 1237 4.083 9.402 0.376 -3.0812 1.2461 0.7592 12044TIP3 H2 1238 4.080 9.437 0.229 -0.4408 0.1976 0.4100 12045TIP3 OH2 1239 0.432 10.010 0.926 -0.1465 0.1365 -0.6873 12045TIP3 H1 1240 0.394 9.926 0.900 -0.0869 -0.5248 1.1975 12045TIP3 H2 1241 0.512 10.017 0.872 1.1208 -2.1887 0.7124 12046TIP3 OH2 1242 7.196 0.285 0.896 0.5865 -0.0864 0.4720 12046TIP3 H1 1243 7.107 0.320 0.885 1.6881 2.5406 -1.0482 12046TIP3 H2 1244 7.207 0.224 0.824 0.8742 1.6429 -1.0075 12047TIP3 OH2 1245 7.237 0.449 8.310 0.3607 0.0001 -0.6373 12047TIP3 H1 1246 7.267 0.474 8.223 -0.8436 0.5722 -0.9080 12047TIP3 H2 1247 7.309 0.473 8.368 0.9663 0.0777 -1.4064 12048TIP3 OH2 1248 9.746 0.042 9.163 0.3543 0.0582 -0.6764 12048TIP3 H1 1249 9.810 0.022 9.095 0.5705 0.8857 -0.7270 12048TIP3 H2 1250 9.682 0.099 9.120 0.1230 0.0384 -0.3664 12049TIP3 OH2 1251 3.893 8.882 4.048 -0.5155 0.2032 -0.2449 12049TIP3 H1 1252 3.809 8.911 4.014 0.2216 0.9142 -1.5510 12049TIP3 H2 1253 3.876 8.795 4.084 -1.7823 0.3036 -0.5546 12050TIP3 OH2 1254 11.747 1.340 14.132 -0.7038 0.1567 0.1909 12050TIP3 H1 1255 11.797 1.271 14.174 -0.4260 -0.2587 -0.7990 12050TIP3 H2 1256 11.670 1.296 14.097 -0.7322 0.4171 -0.0805 12051TIP3 OH2 1257 2.768 8.891 2.008 0.5112 0.4871 -0.0765 12051TIP3 H1 1258 2.802 8.940 1.933 -1.5365 1.6764 -0.2952 12051TIP3 H2 1259 2.674 8.886 1.993 0.2541 -0.5990 1.6615 12052TIP3 OH2 1260 3.727 10.383 4.166 0.0935 0.6054 0.1043 12052TIP3 H1 1261 3.795 10.428 4.216 -1.3839 1.6599 1.2690 12052TIP3 H2 1262 3.652 10.380 4.226 -0.3407 -2.1835 -0.4538 12053TIP3 OH2 1263 7.771 2.422 10.074 -0.4893 0.2868 0.2358 12053TIP3 H1 1264 7.770 2.484 10.001 1.0547 -2.5309 -2.4230 12053TIP3 H2 1265 7.687 2.376 10.067 -1.0500 1.0825 1.3558 12054TIP3 OH2 1266 11.476 10.172 3.173 -0.0565 -0.2431 -0.0807 12054TIP3 H1 1267 11.559 10.221 3.176 -0.3753 0.2880 0.2320 12054TIP3 H2 1268 11.409 10.239 3.161 -0.5288 -0.5757 0.6298 12055TIP3 OH2 1269 8.812 11.497 2.262 0.2978 0.2286 -0.1022 12055TIP3 H1 1270 8.784 11.453 2.182 -0.5101 -1.3277 0.9758 12055TIP3 H2 1271 8.759 11.577 2.266 -0.4050 -0.2061 -0.5942 12056TIP3 OH2 1272 10.753 8.377 12.221 -0.2382 -0.6501 -0.7782 12056TIP3 H1 1273 10.822 8.401 12.160 1.1495 -0.9858 0.5776 12056TIP3 H2 1274 10.688 8.446 12.213 0.1326 -0.4482 -2.2678 12057TIP3 OH2 1275 7.267 7.631 13.543 0.1499 -0.2146 0.1139 12057TIP3 H1 1276 7.190 7.663 13.497 0.7716 -0.3187 -1.0317 12057TIP3 H2 1277 7.250 7.652 13.635 -1.3919 -0.5515 -0.0596 12058TIP3 OH2 1278 0.992 8.228 10.339 0.8946 0.6125 0.3061 12058TIP3 H1 1279 1.006 8.291 10.410 1.9298 1.5162 -0.6493 12058TIP3 H2 1280 1.076 8.226 10.293 -0.3390 1.7162 -2.1853 12059TIP3 OH2 1281 8.341 1.809 4.882 0.0528 0.4790 0.0223 12059TIP3 H1 1282 8.272 1.791 4.818 -0.2213 2.5893 -0.3399 12059TIP3 H2 1283 8.407 1.859 4.834 0.9242 0.1525 0.8450 12060TIP3 OH2 1284 9.439 10.415 0.536 -0.6773 -0.0403 0.1948 12060TIP3 H1 1285 9.363 10.472 0.546 -1.1639 -0.9450 2.0351 12060TIP3 H2 1286 9.456 10.415 0.441 -2.9191 0.2425 -0.2706 12061TIP3 OH2 1287 11.653 8.898 0.309 -0.3425 -0.4284 -0.5280 12061TIP3 H1 1288 11.734 8.848 0.300 -0.6251 -0.7508 -1.4069 12061TIP3 H2 1289 11.602 8.850 0.374 0.2290 -0.1273 0.1610 12062TIP3 OH2 1290 4.590 1.830 0.058 -0.1108 -0.2503 0.0600 12062TIP3 H1 1291 4.516 1.770 0.065 -1.5643 1.6081 2.3515 12062TIP3 H2 1292 4.664 1.783 0.096 -0.4340 -1.6175 -0.9313 12063TIP3 OH2 1293 1.136 2.415 12.023 -0.6770 0.3676 0.9153 12063TIP3 H1 1294 1.064 2.450 11.971 -0.3286 -0.3897 -0.1271 12063TIP3 H2 1295 1.134 2.465 12.104 -0.2912 2.6835 -0.4214 12064TIP3 OH2 1296 5.180 3.776 12.176 -0.5157 -0.1592 0.1416 12064TIP3 H1 1297 5.180 3.867 12.147 2.4008 0.1914 0.8976 12064TIP3 H2 1298 5.273 3.752 12.178 -1.1034 -2.6236 1.5940 12065TIP3 OH2 1299 8.817 10.746 13.678 0.4366 -0.0854 -0.1174 12065TIP3 H1 1300 8.850 10.657 13.669 -0.4205 -0.5222 0.8619 12065TIP3 H2 1301 8.876 10.787 13.741 -0.5768 -0.7470 1.3316 12066TIP3 OH2 1302 3.522 9.113 2.716 -0.4213 0.5268 0.4135 12066TIP3 H1 1303 3.465 9.063 2.775 -1.1963 -0.4992 -1.1193 12066TIP3 H2 1304 3.606 9.067 2.718 -0.3399 0.7033 0.9851 12067TIP3 OH2 1305 2.917 4.735 1.809 -0.7312 -0.1685 -0.1349 12067TIP3 H1 1306 2.851 4.751 1.741 0.1258 0.3934 -0.8516 12067TIP3 H2 1307 2.929 4.820 1.851 -1.7343 -0.6405 1.2067 12068TIP3 OH2 1308 10.902 7.420 10.295 -0.5214 0.2678 0.2780 12068TIP3 H1 1309 10.923 7.512 10.277 2.4790 -0.1988 0.7911 12068TIP3 H2 1310 10.821 7.404 10.246 0.1527 2.5473 -1.8300 12069TIP3 OH2 1311 0.592 11.056 13.404 0.1793 0.1445 0.3206 12069TIP3 H1 1312 0.684 11.065 13.431 0.3908 0.1515 -0.3795 12069TIP3 H2 1313 0.559 10.982 13.455 0.7005 -0.1371 0.2566 12070TIP3 OH2 1314 4.883 10.434 10.435 0.6262 -0.6129 0.0159 12070TIP3 H1 1315 4.916 10.345 10.443 -0.2219 -0.8614 0.9898 12070TIP3 H2 1316 4.934 10.473 10.364 1.5868 -1.6023 0.1476 12071TIP3 OH2 1317 8.268 1.386 11.966 0.4619 0.1216 0.2371 12071TIP3 H1 1318 8.260 1.474 12.004 3.1354 1.8805 -2.8056 12071TIP3 H2 1319 8.214 1.389 11.887 -0.9639 -1.7314 1.0612 12072TIP3 OH2 1320 6.633 10.504 8.976 0.3075 0.1387 -0.2851 12072TIP3 H1 1321 6.642 10.599 8.963 -0.1535 0.4605 1.4218 12072TIP3 H2 1322 6.542 10.485 8.953 -0.2455 0.5449 1.3827 12073TIP3 OH2 1323 2.089 2.235 1.377 0.3520 0.1870 0.3044 12073TIP3 H1 1324 2.141 2.202 1.303 -0.4892 -0.7750 0.1259 12073TIP3 H2 1325 2.098 2.330 1.372 -1.1808 0.2641 -2.1565 12074TIP3 OH2 1326 11.532 8.935 11.093 -0.1392 -0.1410 -0.0101 12074TIP3 H1 1327 11.566 8.870 11.031 -0.1603 -0.5250 0.3804 12074TIP3 H2 1328 11.521 8.887 11.175 -1.6191 -0.0220 -0.1180 12075TIP3 OH2 1329 9.140 6.775 12.488 -0.2658 -0.1109 0.1824 12075TIP3 H1 1330 9.112 6.776 12.579 -0.5127 2.5423 0.1476 12075TIP3 H2 1331 9.059 6.762 12.438 -0.2208 -0.9002 0.3041 12076TIP3 OH2 1332 7.186 2.789 1.128 0.1422 -0.3026 0.5353 12076TIP3 H1 1333 7.249 2.822 1.192 0.5837 0.8239 -0.4313 12076TIP3 H2 1334 7.240 2.761 1.054 -0.4232 -0.4407 0.1688 12077TIP3 OH2 1335 1.034 11.742 1.141 -0.4826 -0.9490 -0.0231 12077TIP3 H1 1336 1.089 11.695 1.079 0.8606 -1.0274 1.1791 12077TIP3 H2 1337 1.023 11.681 1.214 1.1904 0.4887 1.5178 12078TIP3 OH2 1338 5.967 3.188 3.379 -0.4955 0.7952 -0.0657 12078TIP3 H1 1339 6.036 3.131 3.345 -0.0853 0.8211 0.6996 12078TIP3 H2 1340 5.982 3.272 3.336 2.5992 2.0949 3.0580 12079TIP3 OH2 1341 10.434 10.950 11.855 -0.3302 -0.1024 0.3002 12079TIP3 H1 1342 10.489 10.964 11.778 -1.1063 -2.1144 -0.6877 12079TIP3 H2 1343 10.375 11.026 11.856 -1.6571 -0.9622 -2.3589 12080TIP3 OH2 1344 1.473 10.329 0.498 -0.0883 -0.2477 -0.2622 12080TIP3 H1 1345 1.454 10.398 0.435 -2.1046 0.9690 1.5360 12080TIP3 H2 1346 1.533 10.370 0.560 0.9524 -1.0605 -0.7080 12081TIP3 OH2 1347 5.410 8.020 1.158 0.2582 0.3218 0.1625 12081TIP3 H1 1348 5.435 8.086 1.223 -0.2315 -0.6272 1.3532 12081TIP3 H2 1349 5.459 7.942 1.183 -1.5355 -0.6912 0.7246 12082TIP3 OH2 1350 0.725 6.056 9.452 -0.0345 0.4970 0.0266 12082TIP3 H1 1351 0.756 6.003 9.378 0.0715 0.3000 0.2109 12082TIP3 H2 1352 0.776 6.025 9.527 -1.4395 -0.6321 0.5790 12083TIP3 OH2 1353 9.659 7.283 10.605 -0.0415 -0.2761 0.6260 12083TIP3 H1 1354 9.654 7.378 10.607 -1.6800 -0.3474 1.5420 12083TIP3 H2 1355 9.595 7.257 10.539 1.6987 -0.7197 -0.9710 12084TIP3 OH2 1356 4.890 3.395 0.734 -0.0641 -0.2378 -0.1918 12084TIP3 H1 1357 4.907 3.472 0.789 0.5706 -1.3993 1.3247 12084TIP3 H2 1358 4.856 3.431 0.652 -2.4129 1.5177 1.4310 12085TIP3 OH2 1359 5.976 2.300 4.540 -0.0380 0.4891 -0.3546 12085TIP3 H1 1360 5.972 2.342 4.626 -0.6909 -1.3026 0.5296 12085TIP3 H2 1361 6.051 2.242 4.544 -0.9106 -0.6773 -0.4740 12086TIP3 OH2 1362 9.142 10.380 12.131 -0.0697 -0.1178 -0.0264 12086TIP3 H1 1363 9.058 10.427 12.132 -0.3912 -0.6807 1.3635 12086TIP3 H2 1364 9.129 10.310 12.067 0.0562 1.0009 -1.3235 12087TIP3 OH2 1365 0.989 11.637 3.092 -0.3416 0.2999 -0.1768 12087TIP3 H1 1366 0.979 11.548 3.059 1.2609 0.2159 -0.5309 12087TIP3 H2 1367 1.083 11.647 3.108 -0.4767 1.9305 -0.1454 12088TIP3 OH2 1368 9.682 2.569 4.312 -0.5507 -0.3288 0.1972 12088TIP3 H1 1369 9.656 2.539 4.224 -1.2926 0.9710 -0.0572 12088TIP3 H2 1370 9.655 2.661 4.315 0.2170 -0.1169 1.5037 12089TIP3 OH2 1371 11.120 6.450 4.821 0.1880 -0.4955 -0.2515 12089TIP3 H1 1372 11.211 6.427 4.840 0.2936 -0.7382 -1.0362 12089TIP3 H2 1373 11.122 6.485 4.732 -0.3979 0.0507 -0.0638 12090TIP3 OH2 1374 8.385 5.932 10.002 0.2326 -0.8097 0.1898 12090TIP3 H1 1375 8.373 6.023 9.973 -1.5182 -1.7359 -2.4094 12090TIP3 H2 1376 8.441 5.938 10.079 -0.0277 2.4773 0.2458 12091TIP3 OH2 1377 7.085 7.292 2.726 -0.6573 0.3385 0.5154 12091TIP3 H1 1378 6.996 7.322 2.747 -0.3573 0.6491 1.3894 12091TIP3 H2 1379 7.136 7.373 2.722 -0.4960 0.1937 -0.4183 12092TIP3 OH2 1380 5.430 8.207 13.449 -0.2887 0.4665 0.7021 12092TIP3 H1 1381 5.341 8.244 13.445 -0.6842 -0.5827 -0.5732 12092TIP3 H2 1382 5.474 8.242 13.372 -0.3260 -0.8345 0.0732 12093TIP3 OH2 1383 0.115 5.761 13.395 0.0749 -0.4327 -0.4107 12093TIP3 H1 1384 0.114 5.669 13.369 -0.8256 -0.9203 1.1874 12093TIP3 H2 1385 0.196 5.796 13.358 1.3906 -2.3477 0.5191 12094TIP3 OH2 1386 12.142 4.543 0.952 0.3997 -0.3207 -0.1411 12094TIP3 H1 1387 12.066 4.601 0.947 1.8847 1.6305 -1.5736 12094TIP3 H2 1388 12.141 4.496 0.869 -0.3948 -1.9408 0.7267 12095TIP3 OH2 1389 7.072 11.366 11.513 0.6164 -0.2474 -0.3195 12095TIP3 H1 1390 7.117 11.421 11.448 0.1805 1.0500 0.4279 12095TIP3 H2 1391 7.013 11.312 11.462 1.4972 -0.4633 -1.1388 12096TIP3 OH2 1392 4.254 1.855 9.557 0.1016 -0.0217 -0.3153 12096TIP3 H1 1393 4.339 1.869 9.599 -1.0074 1.7243 1.5518 12096TIP3 H2 1394 4.202 1.810 9.624 -1.8121 3.1052 0.5625 12097TIP3 OH2 1395 7.875 11.720 10.475 0.4814 -0.2823 -0.3211 12097TIP3 H1 1396 7.894 11.780 10.403 0.9189 -0.1298 -0.0822 12097TIP3 H2 1397 7.783 11.695 10.462 1.0978 -1.8545 -2.1251 12098TIP3 OH2 1398 3.985 3.244 1.299 0.1859 -0.4021 0.1434 12098TIP3 H1 1399 3.984 3.200 1.383 2.1792 1.1540 1.0629 12098TIP3 H2 1400 4.049 3.195 1.247 0.8899 0.1705 0.4588 12099TIP3 OH2 1401 9.840 2.868 11.445 0.0281 -0.6728 -0.1471 12099TIP3 H1 1402 9.881 2.782 11.446 -0.5710 -0.9780 1.6736 12099TIP3 H2 1403 9.776 2.864 11.374 -0.1590 -1.8115 0.0791 12100TIP3 OH2 1404 7.427 9.130 0.526 -0.3984 -0.6640 -0.1965 12100TIP3 H1 1405 7.372 9.148 0.602 -0.4799 -2.4691 0.2335 12100TIP3 H2 1406 7.437 9.034 0.527 3.9849 -0.4021 0.6497 12101TIP3 OH2 1407 0.492 8.121 0.018 0.3528 -0.2367 0.4659 12101TIP3 H1 1408 0.529 8.038 14.220 3.9941 1.6209 -0.6554 12101TIP3 H2 1409 0.470 8.104 0.110 -2.4286 -3.3372 -0.5572 12102TIP3 OH2 1410 6.646 1.681 2.103 -0.1224 0.2378 -0.1462 12102TIP3 H1 1411 6.741 1.695 2.107 -0.0388 1.9322 -3.8339 12102TIP3 H2 1412 6.608 1.762 2.136 -0.2005 0.4822 -0.8199 12103TIP3 OH2 1413 11.993 3.841 5.076 0.3051 0.8616 0.0870 12103TIP3 H1 1414 12.066 3.855 5.136 0.3052 0.2844 0.2265 12103TIP3 H2 1415 11.927 3.904 5.102 -0.4890 -0.6431 1.9685 12104TIP3 OH2 1416 6.550 3.263 9.311 -0.2231 0.0190 -0.1225 12104TIP3 H1 1417 6.619 3.265 9.378 -0.1025 3.0202 -0.2271 12104TIP3 H2 1418 6.558 3.176 9.272 3.5013 0.1787 -0.0706 12105TIP3 OH2 1419 1.914 9.359 13.746 -0.4474 0.1894 0.5719 12105TIP3 H1 1420 1.914 9.301 13.670 -1.0666 0.8131 0.0741 12105TIP3 H2 1421 1.912 9.300 13.821 2.1788 -0.4961 0.2063 12106TIP3 OH2 1422 11.280 7.574 11.729 0.2305 0.0378 0.0508 12106TIP3 H1 1423 11.319 7.645 11.679 -0.6046 -0.5081 -1.4344 12106TIP3 H2 1424 11.312 7.587 11.818 -1.1536 3.2535 0.2352 12107TIP3 OH2 1425 0.379 10.351 9.067 0.9382 0.2121 -0.2167 12107TIP3 H1 1426 0.467 10.387 9.074 0.4877 1.4290 -0.6230 12107TIP3 H2 1427 0.344 10.388 8.986 -0.0646 0.0124 0.1103 12108TIP3 OH2 1428 4.499 1.047 3.452 -0.4465 -0.4162 -0.3083 12108TIP3 H1 1429 4.594 1.055 3.444 -0.4733 -0.6446 -0.9087 12108TIP3 H2 1430 4.480 1.072 3.542 0.3371 -1.7481 0.2503 12109TIP3 OH2 1431 1.593 9.135 0.136 0.5235 0.5418 -0.0314 12109TIP3 H1 1432 1.543 9.145 0.055 0.4842 1.1647 0.0702 12109TIP3 H2 1433 1.535 9.165 0.205 0.3099 -0.6028 0.3210 12110TIP3 OH2 1434 11.419 2.742 14.149 -0.0187 -0.4450 0.1067 12110TIP3 H1 1435 11.429 2.836 14.142 1.8657 -0.5434 0.8450 12110TIP3 H2 1436 11.419 2.725 0.011 -1.1782 -1.1147 0.0009 12111TIP3 OH2 1437 7.039 11.441 2.461 0.0893 0.1337 -0.2599 12111TIP3 H1 1438 6.993 11.523 2.443 1.1996 0.7335 -0.5045 12111TIP3 H2 1439 7.005 11.412 2.545 0.0651 1.1342 0.0839 12112TIP3 OH2 1440 9.695 4.933 10.242 -0.0278 -0.6569 -0.0379 12112TIP3 H1 1441 9.663 4.869 10.306 0.1613 0.3155 1.0769 12112TIP3 H2 1442 9.662 4.902 10.158 -2.4140 -0.6668 0.8145 12113TIP3 OH2 1443 10.009 6.342 2.477 -0.3117 0.3931 -0.5227 12113TIP3 H1 1444 10.024 6.357 2.384 1.3126 -0.4648 -0.4235 12113TIP3 H2 1445 10.064 6.267 2.499 -2.6936 -1.1536 0.5579 12114TIP3 OH2 1446 0.304 1.200 14.026 -0.1354 -0.1596 -0.4435 12114TIP3 H1 1447 0.393 1.165 14.032 0.1325 0.0438 -2.3409 12114TIP3 H2 1448 0.254 1.152 14.092 1.0194 -1.4677 -0.4749 12115TIP3 OH2 1449 3.521 4.494 12.156 -0.2223 0.0293 0.8071 12115TIP3 H1 1450 3.545 4.571 12.206 -1.2438 0.1069 1.1979 12115TIP3 H2 1451 3.588 4.429 12.177 1.3089 1.1399 -0.4135 12116TIP3 OH2 1452 11.540 8.385 9.817 0.0508 0.5990 -0.6496 12116TIP3 H1 1453 11.595 8.463 9.816 2.1129 -0.7725 -0.1345 12116TIP3 H2 1454 11.523 8.366 9.724 1.1474 0.6048 -0.8643 12117TIP3 OH2 1455 10.237 5.398 3.039 -0.2365 -0.5807 0.8761 12117TIP3 H1 1456 10.329 5.380 3.020 0.2915 2.6572 -0.4085 12117TIP3 H2 1457 10.198 5.413 2.954 -0.7851 2.4642 1.5362 12118TIP3 OH2 1458 4.225 1.617 1.560 -0.4609 -0.8679 -0.3793 12118TIP3 H1 1459 4.157 1.653 1.503 -2.5410 -0.6857 2.0863 12118TIP3 H2 1460 4.190 1.532 1.588 1.0361 -1.4627 -0.2195 12119TIP3 OH2 1461 8.106 1.223 9.824 0.3819 0.1578 0.1687 12119TIP3 H1 1462 8.107 1.140 9.777 -1.5391 1.3235 -2.1379 12119TIP3 H2 1463 8.191 1.262 9.806 -0.0214 0.2213 -1.7897 12120TIP3 OH2 1464 4.104 7.788 11.854 0.1726 -0.1033 -0.1052 12120TIP3 H1 1465 4.107 7.776 11.949 -0.7125 -0.8203 -0.1476 12120TIP3 H2 1466 4.185 7.749 11.823 0.1941 -0.4041 0.3127 12121TIP3 OH2 1467 11.681 10.374 12.183 0.3404 -0.2948 -0.0601 12121TIP3 H1 1468 11.705 10.406 12.096 -0.6249 1.6041 0.3341 12121TIP3 H2 1469 11.683 10.278 12.174 -2.3274 -0.2406 -2.9316 12122TIP3 OH2 1470 2.212 10.089 5.737 -0.2143 0.7368 -0.4704 12122TIP3 H1 1471 2.298 10.088 5.695 0.0763 -3.9414 -0.2085 12122TIP3 H2 1472 2.151 10.066 5.667 -0.7887 0.5269 0.0943 12123TIP3 OH2 1473 11.882 8.616 4.637 -0.2055 -0.1657 0.0836 12123TIP3 H1 1474 11.850 8.705 4.654 -1.5273 -1.0479 2.7147 12123TIP3 H2 1475 11.932 8.624 4.556 -0.7467 2.8549 -0.0719 12124TIP3 OH2 1476 5.407 11.418 3.954 0.1648 -0.5108 0.2778 12124TIP3 H1 1477 5.332 11.359 3.961 -1.4157 1.3931 0.2482 12124TIP3 H2 1478 5.380 11.483 3.889 2.0412 0.0024 -0.0537 12125TIP3 OH2 1479 0.826 12.039 12.434 -0.4843 0.4560 0.4578 12125TIP3 H1 1480 0.876 12.120 12.419 1.5429 -0.2549 2.7473 12125TIP3 H2 1481 0.767 12.061 12.506 -2.3153 0.7519 -1.0466 12126TIP3 OH2 1482 6.824 4.181 0.228 0.2617 0.0156 0.0690 12126TIP3 H1 1483 6.838 4.271 0.198 0.7408 -0.1622 -0.2557 12126TIP3 H2 1484 6.730 4.175 0.244 0.4864 1.2869 2.3987 12127TIP3 OH2 1485 3.488 0.548 11.462 0.1890 -0.5330 0.5005 12127TIP3 H1 1486 3.559 0.604 11.432 -0.7512 -0.1998 -1.1857 12127TIP3 H2 1487 3.416 0.608 11.480 -0.8134 -1.1297 -1.2783 12128TIP3 OH2 1488 8.519 9.219 10.326 0.0157 0.1148 0.5012 12128TIP3 H1 1489 8.461 9.143 10.335 3.7987 -2.9094 2.3512 12128TIP3 H2 1490 8.525 9.234 10.232 -2.4918 -0.3683 0.1805 12129TIP3 OH2 1491 6.685 11.862 12.088 -0.0434 0.0648 0.3653 12129TIP3 H1 1492 6.597 11.888 12.114 -0.5302 -0.3354 -0.7855 12129TIP3 H2 1493 6.741 11.933 12.119 -1.1582 1.8951 -1.4994 12130TIP3 OH2 1494 0.799 0.175 1.408 0.4911 0.2170 -0.3430 12130TIP3 H1 1495 0.723 0.159 1.464 1.4329 -0.9043 0.6519 12130TIP3 H2 1496 0.768 0.240 1.344 -1.7658 -1.2979 -0.9075 12131TIP3 OH2 1497 5.613 5.235 13.369 -0.1379 0.7169 0.2594 12131TIP3 H1 1498 5.693 5.251 13.419 0.0522 0.1526 0.1403 12131TIP3 H2 1499 5.542 5.244 13.433 0.0728 0.4443 0.5297 12132TIP3 OH2 1500 11.977 10.015 1.561 -0.0742 0.2407 0.3044 12132TIP3 H1 1501 11.970 9.935 1.509 1.0113 0.5323 -0.3329 12132TIP3 H2 1502 11.962 10.086 1.498 0.0973 0.5678 0.6259 12133TIP3 OH2 1503 1.388 8.780 0.017 0.4845 -0.2154 -0.5386 12133TIP3 H1 1504 1.398 8.763 0.110 0.6699 -0.4088 -0.5930 12133TIP3 H2 1505 1.474 8.761 14.213 0.0346 -1.5295 -0.9539 12134TIP3 OH2 1506 0.905 1.148 13.382 -0.6470 -0.9546 -0.0028 12134TIP3 H1 1507 0.923 1.151 13.288 -0.1136 -1.9805 0.0566 12134TIP3 H2 1508 0.851 1.226 13.398 -0.5764 -0.6546 -1.1151 12135TIP3 OH2 1509 5.587 4.477 3.501 -0.3283 -0.1674 0.4152 12135TIP3 H1 1510 5.554 4.389 3.518 -0.6381 -0.0277 0.5416 12135TIP3 H2 1511 5.638 4.468 3.420 -1.0197 -0.3038 -0.0135 12136TIP3 OH2 1512 0.399 11.448 1.066 -0.3335 -0.1043 0.4115 12136TIP3 H1 1513 0.470 11.387 1.084 -0.9917 -0.5380 1.6471 12136TIP3 H2 1514 0.423 11.528 1.114 0.5659 0.6742 -1.2644 12137TIP3 OH2 1515 7.067 11.178 1.395 -0.2654 -0.3024 -0.1113 12137TIP3 H1 1516 7.064 11.196 1.489 3.1644 -1.6389 0.3972 12137TIP3 H2 1517 7.108 11.092 1.388 0.6496 0.2606 -2.8444 12138TIP3 OH2 1518 3.746 0.792 0.977 0.3393 -0.4205 -0.0207 12138TIP3 H1 1519 3.749 0.717 1.036 0.6742 0.0058 0.5120 12138TIP3 H2 1520 3.813 0.774 0.911 1.8344 0.3136 1.2217 12139TIP3 OH2 1521 6.873 8.581 1.616 -0.0139 -0.0406 0.2809 12139TIP3 H1 1522 6.957 8.584 1.570 -0.1422 -3.1425 -0.4304 12139TIP3 H2 1523 6.827 8.660 1.588 2.1576 1.1071 -0.2846 12140TIP3 OH2 1524 10.412 1.039 10.502 -0.2343 0.0882 -0.2234 12140TIP3 H1 1525 10.349 1.108 10.523 0.1690 0.8336 -1.3485 12140TIP3 H2 1526 10.452 1.068 10.419 1.7162 -0.2571 0.5434 12141TIP3 OH2 1527 7.108 4.463 13.397 -0.3243 0.0364 0.1967 12141TIP3 H1 1528 7.172 4.533 13.410 0.8347 -1.4192 3.4284 12141TIP3 H2 1529 7.144 4.389 13.446 -3.0579 -1.8061 -0.3760 12142TIP3 OH2 1530 6.300 5.246 10.283 -0.0004 -0.7346 -0.1706 12142TIP3 H1 1531 6.288 5.208 10.370 -1.0463 -2.3002 -0.9703 12142TIP3 H2 1532 6.226 5.305 10.272 0.7215 0.3230 0.3959 12143TIP3 OH2 1533 7.547 7.978 12.299 -0.3090 -0.0041 -0.4132 12143TIP3 H1 1534 7.531 8.000 12.207 2.4032 -0.5935 -1.1207 12143TIP3 H2 1535 7.642 7.978 12.308 -0.4684 -0.4876 2.2950 12144TIP3 OH2 1536 7.324 7.702 14.026 0.2638 0.2872 0.2581 12144TIP3 H1 1537 7.235 7.709 14.059 0.4781 -2.6438 1.8154 12144TIP3 H2 1538 7.373 7.768 14.076 -0.5293 -0.0497 1.5312 12145TIP3 OH2 1539 4.663 9.013 1.783 -0.2468 0.1952 0.5566 12145TIP3 H1 1540 4.741 8.996 1.835 0.2396 0.2074 -0.1576 12145TIP3 H2 1541 4.692 9.071 1.713 -0.9727 0.4909 0.4885 12146TIP3 OH2 1542 6.522 8.288 4.609 0.3519 -0.0913 -0.0858 12146TIP3 H1 1543 6.445 8.245 4.648 0.0273 -0.5340 -1.1843 12146TIP3 H2 1544 6.498 8.303 4.518 1.4824 -0.0169 -0.3870 12147TIP3 OH2 1545 1.703 5.075 11.318 -0.3777 0.0259 -0.5343 12147TIP3 H1 1546 1.756 5.112 11.248 0.5779 -1.3711 -0.5905 12147TIP3 H2 1547 1.665 4.996 11.280 -1.9124 0.5834 -0.2448 12148TIP3 OH2 1548 2.926 1.542 13.285 0.0024 0.5429 0.1096 12148TIP3 H1 1549 2.877 1.500 13.214 -0.2143 1.5550 -0.3479 12148TIP3 H2 1550 2.869 1.532 13.362 0.3377 -0.7527 0.2172 12149TIP3 OH2 1551 8.034 0.524 12.754 0.0434 0.0654 -0.5936 12149TIP3 H1 1552 8.018 0.467 12.829 0.0090 -0.1565 -0.7657 12149TIP3 H2 1553 7.996 0.476 12.680 -1.6696 1.1522 -0.4723 12150TIP3 OH2 1554 12.213 8.655 5.766 -0.5194 0.1385 -0.2152 12150TIP3 H1 1555 12.238 8.636 5.676 -0.1722 1.1782 -0.3558 12150TIP3 H2 1556 12.231 8.748 5.777 -1.4914 0.2494 0.6303 12151TIP3 OH2 1557 4.579 11.211 1.290 0.6651 0.0343 -0.0276 12151TIP3 H1 1558 4.546 11.157 1.219 0.7284 -1.4662 1.0324 12151TIP3 H2 1559 4.674 11.209 1.279 0.8713 -2.2817 1.4479 12152TIP3 OH2 1560 10.317 4.592 4.790 0.7507 -0.7681 -0.2520 12152TIP3 H1 1561 10.357 4.637 4.865 -0.6613 -0.8632 0.5969 12152TIP3 H2 1562 10.364 4.626 4.714 0.5254 1.2629 0.4536 12153TIP3 OH2 1563 8.167 1.992 4.300 -0.1195 -0.0720 -0.5043 12153TIP3 H1 1564 8.125 2.046 4.233 -1.7287 -1.3346 -0.5599 12153TIP3 H2 1565 8.117 1.911 4.301 0.6622 -0.5834 1.3612 12154TIP3 OH2 1566 8.148 8.866 13.628 -0.2694 0.2152 0.5513 12154TIP3 H1 1567 8.227 8.909 13.661 0.6423 -0.2039 -1.0383 12154TIP3 H2 1568 8.142 8.785 13.678 2.1098 -1.2909 -1.3948 12155TIP3 OH2 1569 10.680 5.704 3.110 0.1558 0.0845 -0.6705 12155TIP3 H1 1570 10.631 5.654 3.175 -0.2291 1.2976 0.0042 12155TIP3 H2 1571 10.613 5.748 3.058 0.4942 1.1803 -0.2063 12156TIP3 OH2 1572 5.017 10.296 2.925 0.1694 -0.0825 0.2501 12156TIP3 H1 1573 4.953 10.366 2.942 -0.0083 -0.5308 1.4785 12156TIP3 H2 1574 5.093 10.318 2.978 -0.4402 -1.5583 1.8554 12157TIP3 OH2 1575 11.127 10.753 11.493 -0.7247 0.4798 0.2855 12157TIP3 H1 1576 11.186 10.813 11.449 -1.1095 1.1726 0.6885 12157TIP3 H2 1577 11.041 10.796 11.488 -1.1230 -0.3180 0.0569 12158TIP3 OH2 1578 10.939 8.732 9.039 0.0889 0.1802 -0.4889 12158TIP3 H1 1579 11.018 8.758 8.992 -0.6199 -1.9165 -3.0833 12158TIP3 H2 1580 10.875 8.800 9.018 0.7941 1.2537 0.6571 12159TIP3 OH2 1581 7.158 0.716 2.757 0.4652 0.0399 -0.1617 12159TIP3 H1 1582 7.070 0.685 2.739 0.9848 0.0287 -3.0392 12159TIP3 H2 1583 7.153 0.811 2.744 1.0969 -0.0957 -1.5707 12160TIP3 OH2 1584 8.120 0.805 13.636 0.3242 -0.0659 -0.4988 12160TIP3 H1 1585 8.152 0.830 13.722 0.0906 3.4699 -1.2875 12160TIP3 H2 1586 8.189 0.834 13.575 -0.4882 -0.4494 -1.6409 12161TIP3 OH2 1587 4.038 6.813 3.447 0.0927 0.0330 -0.1527 12161TIP3 H1 1588 4.116 6.801 3.500 -0.9143 0.4015 1.4722 12161TIP3 H2 1589 4.071 6.817 3.357 1.6744 -2.3960 0.2250 12162TIP3 OH2 1590 3.259 0.175 8.788 -0.3995 0.2188 0.3976 12162TIP3 H1 1591 3.281 0.265 8.814 -2.4088 1.2038 -0.9399 12162TIP3 H2 1592 3.340 0.126 8.797 1.6596 2.9019 -1.8205 12163TIP3 OH2 1593 4.872 2.910 4.226 -0.0166 0.1773 0.1146 12163TIP3 H1 1594 4.785 2.950 4.224 -0.2907 -0.2666 1.8090 12163TIP3 H2 1595 4.931 2.978 4.192 -1.2066 -0.1861 -3.0174 12164TIP3 OH2 1596 6.305 9.356 1.659 -0.6716 0.1219 -0.7650 12164TIP3 H1 1597 6.352 9.379 1.739 -2.7782 -0.2099 0.6447 12164TIP3 H2 1598 6.318 9.432 1.602 -0.8047 1.2889 0.6923 12165TIP3 OH2 1599 9.072 8.304 13.828 0.2321 0.1718 -0.8526 12165TIP3 H1 1600 9.014 8.312 13.904 0.8871 0.5682 -0.3879 12165TIP3 H2 1601 9.154 8.344 13.856 1.0889 -1.3218 -1.1435 12166TIP3 OH2 1602 4.769 6.465 13.661 -0.0182 0.2236 -0.2173 12166TIP3 H1 1603 4.694 6.421 13.699 0.5865 -1.1540 -0.5556 12166TIP3 H2 1604 4.845 6.425 13.703 0.5505 2.2612 0.8389 12167TIP3 OH2 1605 9.286 0.781 12.665 0.5084 -0.2240 -0.2170 12167TIP3 H1 1606 9.233 0.706 12.638 -1.1400 0.3959 1.1353 12167TIP3 H2 1607 9.285 0.839 12.588 -0.5329 -0.3702 -0.3368 12168TIP3 OH2 1608 3.487 7.640 2.077 -0.0332 0.0990 -0.3269 12168TIP3 H1 1609 3.480 7.724 2.123 -3.4035 -1.5472 2.7228 12168TIP3 H2 1610 3.563 7.597 2.116 -0.8559 0.1053 1.4149 12169TIP3 OH2 1611 6.828 7.569 10.860 -0.4241 0.0583 0.1190 12169TIP3 H1 1612 6.862 7.594 10.946 1.0012 -0.8815 -0.1370 12169TIP3 H2 1613 6.883 7.495 10.833 -0.2948 0.8436 -1.9414 12170TIP3 OH2 1614 10.988 7.517 1.967 0.0946 -0.1260 0.0775 12170TIP3 H1 1615 10.929 7.580 1.927 -0.0710 0.4968 1.2498 12170TIP3 H2 1616 11.053 7.498 1.899 -1.8841 -1.4985 -1.5478 12171TIP3 OH2 1617 0.626 6.157 3.970 0.0756 -0.5436 -0.4496 12171TIP3 H1 1618 0.575 6.143 4.050 -0.0032 -1.1044 -0.5887 12171TIP3 H2 1619 0.702 6.208 3.999 -1.5131 2.0449 -0.5811 12172TIP3 OH2 1620 7.630 2.747 13.181 -0.6402 0.7089 0.1697 12172TIP3 H1 1621 7.631 2.652 13.171 -0.0453 0.4691 2.0466 12172TIP3 H2 1622 7.542 2.767 13.213 -0.8495 0.8281 -0.4728 12173TIP3 OH2 1623 7.243 3.485 3.493 -0.1892 -0.0517 0.0533 12173TIP3 H1 1624 7.227 3.566 3.540 -1.1538 0.0986 -0.5239 12173TIP3 H2 1625 7.161 3.465 3.449 -0.0337 -1.4391 0.3326 12174TIP3 OH2 1626 3.828 12.024 3.111 -0.1495 0.4881 -0.0973 12174TIP3 H1 1627 3.892 12.065 3.054 -0.0300 0.0024 -0.3159 12174TIP3 H2 1628 3.826 11.932 3.083 0.3658 0.1001 1.0796 12175TIP3 OH2 1629 7.013 1.346 9.403 -0.1602 -0.0364 -0.4537 12175TIP3 H1 1630 7.078 1.293 9.356 -0.6391 0.7192 -2.0383 12175TIP3 H2 1631 6.946 1.364 9.337 -1.6397 -0.2067 0.9583 12176TIP3 OH2 1632 9.653 11.941 3.762 0.1491 -0.0474 -1.1212 12176TIP3 H1 1633 9.709 12.014 3.735 -0.2891 0.9639 0.5375 12176TIP3 H2 1634 9.692 11.909 3.843 0.6481 -2.0841 -2.0886 12177TIP3 OH2 1635 2.989 9.589 4.727 -0.1489 0.2236 0.0327 12177TIP3 H1 1636 3.026 9.631 4.649 2.3685 -0.4811 0.7503 12177TIP3 H2 1637 2.928 9.654 4.763 -0.5771 0.9638 -1.9135 12178TIP3 OH2 1638 10.612 3.266 12.039 0.2591 -0.3248 0.1553 12178TIP3 H1 1639 10.623 3.335 11.974 2.0418 -1.4422 -0.8131 12178TIP3 H2 1640 10.563 3.197 11.993 0.9528 -0.8496 0.1824 12179TIP3 OH2 1641 4.422 9.313 4.458 -0.4672 0.0269 0.3378 12179TIP3 H1 1642 4.482 9.269 4.519 -0.7157 0.5921 1.0081 12179TIP3 H2 1643 4.352 9.346 4.514 -0.1622 1.4904 -0.0989 12180TIP3 OH2 1644 1.646 7.791 13.969 -0.5208 0.3614 0.3543 12180TIP3 H1 1645 1.622 7.763 14.058 -2.3787 0.3042 -0.1159 12180TIP3 H2 1646 1.603 7.727 13.912 0.4301 0.5574 -0.6044 12181TIP3 OH2 1647 2.357 0.377 9.717 -0.0858 -0.0797 -0.0902 12181TIP3 H1 1648 2.312 0.294 9.732 -0.1861 -0.1163 -0.5888 12181TIP3 H2 1649 2.393 0.370 9.629 -1.2569 0.9223 -0.6984 12182TIP3 OH2 1650 10.996 11.368 9.795 0.2633 0.5529 0.1685 12182TIP3 H1 1651 11.062 11.328 9.852 2.0398 0.7329 -1.6609 12182TIP3 H2 1652 11.028 11.352 9.707 -2.5291 0.0506 -0.8637 12183TIP3 OH2 1653 9.431 10.658 13.843 0.1042 0.3430 0.4034 12183TIP3 H1 1654 9.431 10.565 13.820 -0.0175 0.5138 -0.3152 12183TIP3 H2 1655 9.489 10.699 13.778 -0.4281 0.8729 0.2501 12184TIP3 OH2 1656 1.874 9.762 9.143 0.3070 0.0330 -0.2011 12184TIP3 H1 1657 1.898 9.739 9.053 0.5264 -1.7955 0.2906 12184TIP3 H2 1658 1.903 9.687 9.196 -2.7477 -0.4800 0.9786 12185TIP3 OH2 1659 10.605 9.215 1.033 0.9608 0.0113 -0.2218 12185TIP3 H1 1660 10.538 9.277 1.004 -0.4683 -1.3817 -0.0756 12185TIP3 H2 1661 10.627 9.244 1.122 -1.6689 -1.1110 0.9240 12186TIP3 OH2 1662 11.245 11.471 4.394 -0.0671 0.6914 0.2813 12186TIP3 H1 1663 11.174 11.423 4.437 0.9171 -0.0006 1.2163 12186TIP3 H2 1664 11.313 11.478 4.462 0.4292 2.0774 -0.3196 12187TIP3 OH2 1665 4.324 10.235 0.064 -0.3940 -0.2928 0.2188 12187TIP3 H1 1666 4.325 10.290 14.219 0.3453 -0.9042 -0.2164 12187TIP3 H2 1667 4.281 10.154 0.035 -2.3521 0.3535 1.0945 12188TIP3 OH2 1668 8.762 5.663 9.602 -0.2253 -0.4957 0.0553 12188TIP3 H1 1669 8.704 5.723 9.555 -0.3613 -0.1530 0.6442 12188TIP3 H2 1670 8.745 5.682 9.695 3.2089 2.0521 0.3500 12189TIP3 OH2 1671 5.122 11.706 2.330 0.3055 0.3856 0.4806 12189TIP3 H1 1672 5.040 11.754 2.344 0.6491 0.7292 1.3658 12189TIP3 H2 1673 5.106 11.654 2.251 -1.3536 -0.7884 1.5030 12190TIP3 OH2 1674 4.791 8.132 2.226 -0.2177 0.1650 -0.1467 12190TIP3 H1 1675 4.752 8.051 2.260 0.0511 0.1554 0.1371 12190TIP3 H2 1676 4.806 8.186 2.303 -0.1371 0.3748 -0.3089 12191TIP3 OH2 1677 9.676 10.589 2.322 -0.0663 -1.1372 0.5273 12191TIP3 H1 1678 9.703 10.613 2.233 -0.2326 -0.9916 0.5133 12191TIP3 H2 1679 9.595 10.639 2.336 -0.3357 -1.5734 0.5599 12192TIP3 OH2 1680 8.157 12.190 9.981 0.0378 0.2205 0.1325 12192TIP3 H1 1681 8.079 12.181 9.926 0.0320 0.1674 0.1488 12192TIP3 H2 1682 8.178 12.100 10.006 -0.1104 0.2656 0.4244 12193TIP3 OH2 1683 4.235 6.477 0.281 0.0793 -0.2153 -0.3694 12193TIP3 H1 1684 4.250 6.398 0.333 1.2340 0.2368 0.0270 12193TIP3 H2 1685 4.182 6.448 0.207 -2.0728 -0.7832 1.2928 12194TIP3 OH2 1686 10.924 6.565 0.975 0.6187 0.0740 -0.3851 12194TIP3 H1 1687 10.966 6.483 0.999 0.5866 0.0265 -0.4881 12194TIP3 H2 1688 10.936 6.622 1.051 -1.3801 -0.7705 0.6194 12195TIP3 OH2 1689 2.487 3.408 10.402 0.1639 0.0939 -0.2212 12195TIP3 H1 1690 2.494 3.382 10.494 0.6587 0.4583 -0.1534 12195TIP3 H2 1691 2.506 3.328 10.353 -0.8484 -0.2888 -0.0128 12196TIP3 OH2 1692 3.925 10.054 12.234 -0.5935 -0.2025 -0.2316 12196TIP3 H1 1693 3.918 10.147 12.255 0.0742 -0.0250 -0.7570 12196TIP3 H2 1694 3.986 10.051 12.160 0.4629 -1.1740 0.6463 12197TIP3 OH2 1695 10.507 10.054 3.075 0.4553 -0.2915 -0.3627 12197TIP3 H1 1696 10.464 9.973 3.099 0.7728 0.0293 1.4417 12197TIP3 H2 1697 10.593 10.049 3.119 0.3828 1.0957 -0.0213 12198TIP3 OH2 1698 11.097 4.610 11.426 0.0002 -0.3260 0.1847 12198TIP3 H1 1699 11.030 4.568 11.371 -1.0406 0.9954 0.3789 12198TIP3 H2 1700 11.055 4.619 11.512 0.2232 0.9206 0.1924 12199TIP3 OH2 1701 11.110 9.852 12.636 0.6106 -0.3856 -0.7024 12199TIP3 H1 1702 11.140 9.927 12.585 0.5002 0.3038 0.2213 12199TIP3 H2 1703 11.041 9.887 12.692 0.8731 -1.0640 0.0738 12200TIP3 OH2 1704 11.318 10.129 3.978 -0.5106 -0.3720 -0.1545 12200TIP3 H1 1705 11.379 10.055 3.986 -2.0528 -1.6273 0.5674 12200TIP3 H2 1706 11.260 10.121 4.054 -1.4222 0.9257 -0.6725 12201TIP3 OH2 1707 9.133 2.916 10.754 0.2789 0.0775 0.0578 12201TIP3 H1 1708 9.223 2.936 10.778 0.6070 0.8623 -1.6406 12201TIP3 H2 1709 9.123 2.822 10.773 0.2210 0.6877 3.7352 12202TIP3 OH2 1710 5.164 1.915 9.147 -0.2809 -0.2382 -0.2059 12202TIP3 H1 1711 5.258 1.922 9.133 -0.1044 -2.7425 -0.6302 12202TIP3 H2 1712 5.125 1.952 9.067 0.2738 1.4090 0.2476 12203TIP3 OH2 1713 4.663 4.902 14.121 -0.1864 0.3444 -0.0451 12203TIP3 H1 1714 4.576 4.918 14.156 0.2685 2.3579 0.2780 12203TIP3 H2 1715 4.709 4.986 14.130 1.8312 -0.6806 -0.0778 12204TIP3 OH2 1716 3.800 11.098 0.484 0.3284 -0.0820 0.0136 12204TIP3 H1 1717 3.748 11.137 0.554 -0.7862 -1.9290 0.2964 12204TIP3 H2 1718 3.887 11.088 0.522 0.4003 1.2730 0.2276 12205TIP3 OH2 1719 5.689 1.062 5.477 -0.4261 -0.0590 -0.4966 12205TIP3 H1 1720 5.636 1.135 5.509 -1.1404 -0.5753 -0.4973 12205TIP3 H2 1721 5.685 0.997 5.547 -1.8678 -1.1396 -1.5373 12206TIP3 OH2 1722 8.746 1.463 8.839 -0.3197 -0.2400 -0.0403 12206TIP3 H1 1723 8.794 1.506 8.910 0.2454 -0.1847 -0.4504 12206TIP3 H2 1724 8.814 1.423 8.785 -0.6444 0.9425 -1.3687 12207TIP3 OH2 1725 0.637 0.368 2.991 -0.0924 -0.1759 0.9128 12207TIP3 H1 1726 0.699 0.368 2.919 2.6328 -1.0476 3.0637 12207TIP3 H2 1727 0.569 0.307 2.965 0.7124 -0.3275 -0.9851 12208TIP3 OH2 1728 8.691 2.177 9.587 -0.0643 0.3505 -0.0914 12208TIP3 H1 1729 8.742 2.170 9.506 -1.5468 2.5954 -1.3334 12208TIP3 H2 1730 8.640 2.097 9.591 0.7244 -0.2105 -0.8909 12209TIP3 OH2 1731 3.271 5.434 3.988 -0.6039 0.2111 -0.3419 12209TIP3 H1 1732 3.314 5.457 3.906 -0.7739 0.7273 -0.2872 12209TIP3 H2 1733 3.243 5.343 3.976 0.3707 -0.0914 -0.4329 12210TIP3 OH2 1734 9.213 7.364 11.840 0.1475 -0.1712 -0.2990 12210TIP3 H1 1735 9.236 7.273 11.825 1.1918 -0.3118 1.7885 12210TIP3 H2 1736 9.267 7.390 11.916 -1.9605 1.4145 0.7513 12211TIP3 OH2 1737 8.829 1.912 12.227 0.2722 0.3489 0.2563 12211TIP3 H1 1738 8.738 1.923 12.200 0.7167 -0.9898 -2.0910 12211TIP3 H2 1739 8.876 1.891 12.146 2.2968 -1.0588 1.6783 12212TIP3 OH2 1740 3.240 10.834 11.192 0.3803 -0.5186 -0.2502 12212TIP3 H1 1741 3.173 10.895 11.161 -1.8865 -2.0630 1.3744 12212TIP3 H2 1742 3.250 10.771 11.121 -1.5863 -1.5340 0.3004 12213TIP3 OH2 1743 10.582 0.191 9.919 -1.0968 0.3508 0.2227 12213TIP3 H1 1744 10.601 0.151 10.004 -0.0097 1.2730 0.4294 12213TIP3 H2 1745 10.634 0.142 9.856 -0.9739 0.4409 0.2550 12214TIP3 OH2 1746 3.261 4.616 11.404 0.4759 0.6874 0.1881 12214TIP3 H1 1747 3.286 4.664 11.326 1.0190 0.9070 0.4952 12214TIP3 H2 1748 3.341 4.608 11.455 0.1575 0.4244 0.6591 12215TIP3 OH2 1749 9.336 2.275 0.081 0.3307 0.0347 0.4913 12215TIP3 H1 1750 9.311 2.334 0.151 0.5567 0.0273 0.5820 12215TIP3 H2 1751 9.278 2.199 0.090 1.4397 -0.7209 1.7146 12216TIP3 OH2 1752 11.105 11.697 8.763 -0.5017 -0.6049 0.9850 12216TIP3 H1 1753 11.020 11.662 8.789 -0.1308 -2.2877 0.0682 12216TIP3 H2 1754 11.159 11.620 8.748 1.2112 0.4233 1.5614 12217TIP3 OH2 1755 11.375 11.075 1.868 -0.5861 -0.0186 -0.7037 12217TIP3 H1 1756 11.335 11.009 1.811 -2.6089 1.1768 -0.7658 12217TIP3 H2 1757 11.307 11.141 1.880 0.8853 1.3734 0.5047 12218TIP3 OH2 1758 6.397 2.370 12.715 0.4904 0.2713 0.2354 12218TIP3 H1 1759 6.388 2.464 12.700 -2.6231 -0.0102 -0.2837 12218TIP3 H2 1760 6.419 2.333 12.629 1.6922 0.4777 0.4357 12219TIP3 OH2 1761 5.569 11.455 3.686 0.4252 0.1229 0.1060 12219TIP3 H1 1762 5.507 11.510 3.734 -0.3712 0.5470 -1.3309 12219TIP3 H2 1763 5.556 11.480 3.594 2.5067 -0.0068 -0.2759 12220TIP3 OH2 1764 1.517 12.013 11.655 -0.3272 -0.0471 0.4944 12220TIP3 H1 1765 1.467 12.017 11.736 -1.0950 -1.4391 0.1232 12220TIP3 H2 1766 1.454 12.037 11.587 0.1012 0.3437 0.2313 12221TIP3 OH2 1767 9.635 10.222 0.766 0.3846 0.7506 -0.7084 12221TIP3 H1 1768 9.589 10.243 0.848 0.7553 2.2764 -0.8556 12221TIP3 H2 1769 9.566 10.220 0.700 0.3015 1.2757 -0.6419 12222TIP3 OH2 1770 1.351 4.490 0.856 0.0076 -0.1727 0.5759 12222TIP3 H1 1771 1.352 4.399 0.883 3.1363 -0.2901 0.3666 12222TIP3 H2 1772 1.317 4.538 0.932 1.6281 -1.2024 1.9980 12223TIP3 OH2 1773 1.766 1.386 1.763 -0.1740 -0.1579 0.0100 12223TIP3 H1 1774 1.758 1.411 1.855 -0.6120 1.1302 -0.3517 12223TIP3 H2 1775 1.859 1.395 1.744 0.1313 -1.7351 0.6615 12224TIP3 OH2 1776 1.338 0.228 2.545 -0.3078 -0.0340 -0.5806 12224TIP3 H1 1777 1.246 0.229 2.572 -0.3781 3.0266 -0.5949 12224TIP3 H2 1778 1.339 0.174 2.466 -1.6382 -1.9935 0.6586 12225TIP3 OH2 1779 9.703 1.281 2.498 0.3361 -0.5696 0.3381 12225TIP3 H1 1780 9.715 1.187 2.505 -0.3443 -0.5705 1.6791 12225TIP3 H2 1781 9.771 1.309 2.436 1.6955 -1.6829 1.2693 12226TIP3 OH2 1782 2.810 11.103 9.756 0.5171 0.6383 0.5759 12226TIP3 H1 1783 2.773 11.171 9.700 -0.4710 2.2929 3.0776 12226TIP3 H2 1784 2.895 11.138 9.783 1.1414 -0.3022 -0.0874 12227TIP3 OH2 1785 0.988 5.716 3.611 -0.3803 -0.1436 0.4573 12227TIP3 H1 1786 0.932 5.643 3.640 0.3389 -0.7754 0.2783 12227TIP3 H2 1787 0.964 5.788 3.669 -3.4838 0.5420 -1.4042 12228TIP3 OH2 1788 4.446 6.515 9.533 -0.3030 0.1127 -0.0610 12228TIP3 H1 1789 4.488 6.579 9.590 -1.9643 -1.4314 3.1837 12228TIP3 H2 1790 4.433 6.438 9.589 -0.6298 -2.1867 -3.0393 12229TIP3 OH2 1791 8.757 3.313 11.668 0.1799 -0.2447 0.1473 12229TIP3 H1 1792 8.741 3.225 11.634 -0.3727 -0.3957 0.7853 12229TIP3 H2 1793 8.766 3.302 11.763 -1.2295 0.5411 0.4073 12230TIP3 OH2 1794 9.521 1.865 0.013 -0.4164 0.1969 -0.4310 12230TIP3 H1 1795 9.587 1.804 0.045 -1.0272 0.3690 1.2334 12230TIP3 H2 1796 9.446 1.810 14.223 -1.1741 0.3084 1.5995 12231TIP3 OH2 1797 10.634 7.970 2.150 0.2153 0.1048 0.3240 12231TIP3 H1 1798 10.658 7.960 2.242 -1.3022 -0.3986 0.7027 12231TIP3 H2 1799 10.717 7.976 2.103 1.2119 -4.2965 1.1672 12232TIP3 OH2 1800 11.224 1.020 2.502 -0.5428 -0.8472 -0.0304 12232TIP3 H1 1801 11.233 0.935 2.545 0.3107 -2.3695 -2.9247 12232TIP3 H2 1802 11.140 1.015 2.456 -0.4896 -0.1388 -0.2163 12233TIP3 OH2 1803 10.332 6.736 9.794 0.1891 -0.9412 0.0468 12233TIP3 H1 1804 10.374 6.718 9.710 1.6001 0.7006 0.3499 12233TIP3 H2 1805 10.398 6.784 9.844 -1.1087 -0.6792 1.5815 12234TIP3 OH2 1806 1.062 4.146 2.298 0.7574 0.1841 0.5394 12234TIP3 H1 1807 1.003 4.072 2.289 0.5670 0.0989 2.1613 12234TIP3 H2 1808 1.025 4.197 2.370 1.9806 0.7927 0.7549 12235TIP3 OH2 1809 10.741 9.329 4.852 0.1939 -0.2467 0.4699 12235TIP3 H1 1810 10.783 9.316 4.937 0.1281 0.2287 0.5758 12235TIP3 H2 1811 10.772 9.415 4.823 0.0099 -0.2927 0.1323 12236TIP3 OH2 1812 6.287 9.719 3.094 0.0338 -0.1478 0.7566 12236TIP3 H1 1813 6.247 9.795 3.051 -0.9533 -0.2796 1.4127 12236TIP3 H2 1814 6.229 9.700 3.168 0.5642 -1.2058 0.9197 12237TIP3 OH2 1815 9.211 8.141 13.665 0.8717 0.7190 0.4824 12237TIP3 H1 1816 9.236 8.112 13.752 0.5523 -2.1831 -0.2740 12237TIP3 H2 1817 9.122 8.175 13.675 0.6360 -0.0814 1.2448 12238TIP3 OH2 1818 10.176 5.360 3.739 0.6586 -0.0710 -0.5019 12238TIP3 H1 1819 10.161 5.277 3.693 0.1988 0.0888 -0.6452 12238TIP3 H2 1820 10.188 5.424 3.669 -0.8727 0.3297 -0.4257 12239TIP3 OH2 1821 6.330 12.200 13.925 0.0241 -0.3441 0.0993 12239TIP3 H1 1822 6.358 12.175 14.013 0.9608 -0.1384 -0.1274 12239TIP3 H2 1823 6.395 12.161 13.867 -0.8231 -0.8467 -0.5453 12240TIP3 OH2 1824 5.225 0.067 13.988 0.8655 -0.0668 -0.2550 12240TIP3 H1 1825 5.236 0.125 14.063 -0.2924 -0.2855 0.0925 12240TIP3 H2 1826 5.245 12.241 14.022 -1.3967 -0.4212 0.2941 12241TIP3 OH2 1827 7.319 2.170 13.328 0.1344 -0.3434 -0.0376 12241TIP3 H1 1828 7.274 2.209 13.403 -2.7425 -0.7936 -1.3889 12241TIP3 H2 1829 7.357 2.245 13.282 0.7234 0.0685 1.0721 12242TIP3 OH2 1830 8.236 4.806 0.369 -0.0908 -0.2732 -0.4791 12242TIP3 H1 1831 8.239 4.883 0.426 1.8101 -0.3093 -0.4744 12242TIP3 H2 1832 8.306 4.820 0.306 -0.8541 -1.1985 -1.5761 12243TIP3 OH2 1833 2.394 10.826 1.112 -0.3522 -0.0270 -0.1265 12243TIP3 H1 1834 2.478 10.782 1.114 1.0063 2.4128 0.9103 12243TIP3 H2 1835 2.412 10.912 1.074 -2.6675 0.0898 -1.1550 12244TIP3 OH2 1836 4.530 0.166 11.355 -0.5955 -0.7323 0.6078 12244TIP3 H1 1837 4.462 0.112 11.315 -1.8705 0.0749 1.6277 12244TIP3 H2 1838 4.502 0.177 11.445 -0.5884 1.9353 0.3537 12245TIP3 OH2 1839 8.671 5.551 10.406 0.2721 -0.2309 0.2536 12245TIP3 H1 1840 8.731 5.512 10.343 -0.4159 0.0294 -0.5902 12245TIP3 H2 1841 8.694 5.512 10.489 0.3553 -1.5663 -0.3737 12246TIP3 OH2 1842 4.969 8.253 9.701 0.0609 0.0717 0.2883 12246TIP3 H1 1843 4.915 8.233 9.625 -0.4921 -0.2894 0.7718 12246TIP3 H2 1844 4.928 8.205 9.774 -0.1422 1.3677 1.0637 12247TIP3 OH2 1845 5.610 7.321 12.471 0.3731 0.4481 0.3254 12247TIP3 H1 1846 5.690 7.301 12.519 -0.1948 -1.3640 0.5875 12247TIP3 H2 1847 5.640 7.349 12.385 1.3044 0.9530 0.7951 12248TIP3 OH2 1848 7.694 2.064 11.849 0.3210 -0.8252 0.4078 12248TIP3 H1 1849 7.616 2.010 11.857 -0.9611 0.8031 -0.3435 12248TIP3 H2 1850 7.676 2.140 11.905 1.6755 -0.7423 0.7531 12249TIP3 OH2 1851 4.204 10.519 2.000 0.4096 0.6316 0.4512 12249TIP3 H1 1852 4.136 10.584 1.987 -2.1100 -1.8488 0.3157 12249TIP3 H2 1853 4.273 10.543 1.939 -1.3488 1.9678 -1.0975 12250TIP3 OH2 1854 5.037 3.364 1.880 0.0239 0.2719 -0.3183 12250TIP3 H1 1855 5.082 3.283 1.856 -1.7448 -0.7386 -0.4299 12250TIP3 H2 1856 5.094 3.434 1.847 2.5226 -0.8136 1.3892 12251TIP3 OH2 1857 4.296 4.799 10.552 -0.0479 0.3710 0.0042 12251TIP3 H1 1858 4.363 4.822 10.617 -1.8791 1.1162 1.7104 12251TIP3 H2 1859 4.213 4.811 10.597 -1.3600 -2.0743 -1.5499 12252TIP3 OH2 1860 8.399 7.232 14.094 0.1835 -0.9122 0.3526 12252TIP3 H1 1861 8.472 7.277 14.136 0.6446 -0.8822 -0.4483 12252TIP3 H2 1862 8.336 7.218 14.164 -0.3877 1.7902 0.4973 12253TIP3 OH2 1863 8.804 4.146 12.086 -0.2910 -0.3263 -0.2485 12253TIP3 H1 1864 8.829 4.233 12.119 0.6799 -0.8179 0.3784 12253TIP3 H2 1865 8.854 4.135 12.006 -1.1369 0.0649 -0.8397 12254TIP3 OH2 1866 10.878 10.605 12.842 -0.3979 0.2340 0.0293 12254TIP3 H1 1867 10.916 10.567 12.921 -0.9349 -1.0287 -0.2936 12254TIP3 H2 1868 10.842 10.689 12.870 0.9004 0.5831 0.7502 12255TIP3 OH2 1869 11.772 7.935 5.275 0.2710 -0.1355 0.0041 12255TIP3 H1 1870 11.705 7.987 5.319 0.0546 -0.2719 -0.1644 12255TIP3 H2 1871 11.812 7.996 5.212 0.4688 0.0125 0.2707 12256TIP3 OH2 1872 0.793 3.577 0.357 -1.0970 0.4032 -0.0659 12256TIP3 H1 1873 0.763 3.486 0.359 -2.1028 0.7163 -0.4553 12256TIP3 H2 1874 0.802 3.602 0.449 0.5702 -0.5085 0.0735 12257TIP3 OH2 1875 6.593 4.947 3.848 0.3645 -0.3436 -0.7126 12257TIP3 H1 1876 6.615 4.878 3.786 1.1303 -1.8546 1.1209 12257TIP3 H2 1877 6.552 4.901 3.921 -0.1153 1.2997 0.1023 12258TIP3 OH2 1878 1.814 4.892 10.861 0.4676 0.4175 -0.4319 12258TIP3 H1 1879 1.853 4.963 10.810 2.8441 -1.3519 -1.2491 12258TIP3 H2 1880 1.889 4.848 10.901 -0.9392 -1.5472 0.1713 12259TIP3 OH2 1881 9.863 7.469 12.616 0.8025 -0.0789 0.4467 12259TIP3 H1 1882 9.798 7.404 12.644 0.9014 0.5991 2.4554 12259TIP3 H2 1883 9.813 7.533 12.566 0.4138 -0.8460 -0.1831 12260TIP3 OH2 1884 10.438 6.227 9.212 -0.4050 -0.3616 0.0577 12260TIP3 H1 1885 10.530 6.202 9.210 -0.4321 -0.4494 -1.4584 12260TIP3 H2 1886 10.437 6.319 9.186 -0.9027 -1.1438 -3.2008 12261TIP3 OH2 1887 10.488 8.361 12.045 0.1208 0.3503 -0.3405 12261TIP3 H1 1888 10.474 8.383 12.137 -1.7521 -2.0315 0.0650 12261TIP3 H2 1889 10.566 8.306 12.044 0.2924 0.5916 -0.2224 12262TIP3 OH2 1890 4.465 2.516 4.211 0.0275 -0.0584 0.2375 12262TIP3 H1 1891 4.508 2.453 4.154 -0.2817 0.0541 -0.1220 12262TIP3 H2 1892 4.374 2.487 4.215 -0.3458 0.9101 -0.7145 12263TIP3 OH2 1893 11.634 11.886 11.401 0.2229 0.2968 0.3955 12263TIP3 H1 1894 11.606 11.930 11.481 -0.4936 -1.3011 1.0677 12263TIP3 H2 1895 11.729 11.877 11.411 -0.0010 -1.0107 1.7038 12264TIP3 OH2 1896 2.889 9.747 13.813 0.6719 -0.2326 -0.3625 12264TIP3 H1 1897 2.861 9.834 13.841 0.3431 -0.1772 -0.8540 12264TIP3 H2 1898 2.977 9.738 13.848 -0.0294 -0.5008 1.3965 12265TIP3 OH2 1899 5.008 10.743 11.496 0.5914 0.1148 0.0731 12265TIP3 H1 1900 5.027 10.718 11.405 0.0747 0.2256 -0.0685 12265TIP3 H2 1901 5.049 10.674 11.549 -0.1174 -0.5905 -0.2828 12266TIP3 OH2 1902 0.347 1.907 2.041 0.1133 -0.1401 0.0980 12266TIP3 H1 1903 0.354 2.001 2.023 0.5408 -0.2395 -0.2830 12266TIP3 H2 1904 0.417 1.890 2.104 -0.8517 0.0517 1.2545 12267TIP3 OH2 1905 0.764 0.608 3.358 -0.2980 0.0374 -0.3293 12267TIP3 H1 1906 0.842 0.613 3.413 -0.3784 -0.8067 -0.1269 12267TIP3 H2 1907 0.698 0.659 3.405 -0.7609 -1.7534 1.0482 12268TIP3 OH2 1908 4.790 1.759 1.641 -0.8388 -0.4960 0.3293 12268TIP3 H1 1909 4.774 1.667 1.619 1.8238 -0.8025 -0.6994 12268TIP3 H2 1910 4.844 1.756 1.720 1.4695 -0.0357 -1.1191 12269TIP3 OH2 1911 11.978 4.051 0.118 -0.3608 -0.9525 -0.1109 12269TIP3 H1 1912 11.983 4.088 0.207 3.4013 1.6857 -1.1625 12269TIP3 H2 1913 12.035 3.975 0.121 -1.7571 -2.0204 0.1215 12270TIP3 OH2 1914 9.543 6.504 4.323 -0.7713 0.1071 -0.2712 12270TIP3 H1 1915 9.485 6.457 4.383 -0.9296 -1.5844 -1.6801 12270TIP3 H2 1916 9.520 6.472 4.236 2.1536 -0.5768 -0.9156 12271TIP3 OH2 1917 8.328 1.512 14.116 -0.4071 0.1830 -0.2887 12271TIP3 H1 1918 8.334 1.583 14.053 0.0319 1.7480 1.4445 12271TIP3 H2 1919 8.258 1.536 14.176 -0.3583 -0.9050 0.2520 12272TIP3 OH2 1920 11.058 11.942 14.118 -0.4469 -0.1507 0.0671 12272TIP3 H1 1921 11.047 12.002 14.192 0.7308 -0.7720 0.7686 12272TIP3 H2 1922 10.988 11.967 14.057 -0.4815 1.3990 0.6886 12273TIP3 OH2 1923 6.451 6.322 2.231 -0.1291 0.2515 0.2320 12273TIP3 H1 1924 6.460 6.378 2.309 0.1248 -1.6694 1.6594 12273TIP3 H2 1925 6.536 6.280 2.222 0.2400 1.3636 -1.8802 12274TIP3 OH2 1926 2.113 5.227 9.690 -0.2507 0.6185 0.1568 12274TIP3 H1 1927 2.194 5.219 9.640 -0.8072 -0.6928 -0.5703 12274TIP3 H2 1928 2.122 5.165 9.762 -1.4570 -1.2379 -1.1803 12275TIP3 OH2 1929 10.155 11.148 4.783 -0.0823 -0.4173 -0.6620 12275TIP3 H1 1930 10.183 11.060 4.810 2.8306 0.2475 -1.1775 12275TIP3 H2 1931 10.145 11.196 4.865 0.8634 -0.5824 -0.4304 12276TIP3 OH2 1932 2.634 7.981 3.287 -0.2132 0.0717 0.5100 12276TIP3 H1 1933 2.633 7.932 3.369 0.2176 -2.5306 -0.9285 12276TIP3 H2 1934 2.545 8.013 3.276 -0.4044 -0.0087 1.6939 12277TIP3 OH2 1935 11.493 6.951 4.541 -0.5456 0.4317 0.2580 12277TIP3 H1 1936 11.588 6.939 4.542 -0.6209 -0.1795 0.9394 12277TIP3 H2 1937 11.463 6.898 4.467 -0.7245 -2.6725 2.3721 12278TIP3 OH2 1938 0.926 10.385 1.425 -0.4945 -0.8439 0.0513 12278TIP3 H1 1939 0.855 10.365 1.486 -2.3329 0.5311 -1.5072 12278TIP3 H2 1940 0.884 10.434 1.354 1.8797 -0.7121 -1.3851 12279TIP3 OH2 1941 4.291 10.637 3.542 -0.2006 0.2705 -0.3834 12279TIP3 H1 1942 4.291 10.664 3.450 -0.1900 -2.4437 -1.2743 12279TIP3 H2 1943 4.201 10.611 3.560 -0.3202 1.2718 0.5659 12280TIP3 OH2 1944 5.359 7.362 2.220 0.2472 0.7307 0.0198 12280TIP3 H1 1945 5.329 7.452 2.234 -2.8774 0.6960 -4.3119 12280TIP3 H2 1946 5.438 7.371 2.167 0.1478 0.9467 -0.0922 12281TIP3 OH2 1947 5.876 4.341 12.695 -0.2139 0.0018 0.1731 12281TIP3 H1 1948 5.847 4.307 12.780 -0.2148 -0.1464 0.1141 12281TIP3 H2 1949 5.918 4.266 12.653 0.6592 0.3334 0.4388 12282TIP3 OH2 1950 4.452 1.631 3.278 0.1520 -0.3146 0.0457 12282TIP3 H1 1951 4.458 1.722 3.252 0.8084 -0.0420 1.1044 12282TIP3 H2 1952 4.504 1.583 3.214 0.1652 0.0967 -0.2516 12283TIP3 OH2 1953 6.434 11.857 12.714 0.2841 -0.0770 0.2744 12283TIP3 H1 1954 6.363 11.803 12.678 0.1908 0.2658 -0.0706 12283TIP3 H2 1955 6.482 11.888 12.637 1.0685 -0.6432 0.5258 12284TIP3 OH2 1956 3.559 2.103 1.594 -0.0335 -0.4409 0.1719 12284TIP3 H1 1957 3.646 2.108 1.633 0.3370 2.5670 -0.8212 12284TIP3 H2 1958 3.507 2.053 1.658 1.8023 -0.1910 1.9638 12285TIP3 OH2 1959 2.750 11.431 1.155 -0.0898 -0.2190 0.5892 12285TIP3 H1 1960 2.673 11.467 1.198 0.1927 0.2319 0.7213 12285TIP3 H2 1961 2.806 11.507 1.137 -1.3491 0.0600 -3.0082 12286TIP3 OH2 1962 2.752 9.191 12.286 -0.4271 -0.4531 0.6968 12286TIP3 H1 1963 2.703 9.116 12.250 -1.8641 0.3994 0.7736 12286TIP3 H2 1964 2.745 9.181 12.381 -1.3639 0.2038 0.7134 12287TIP3 OH2 1965 0.766 8.759 4.721 -0.3767 0.6957 0.3867 12287TIP3 H1 1966 0.797 8.738 4.633 -0.2100 -0.8307 0.7805 12287TIP3 H2 1967 0.670 8.758 4.714 -0.4387 -1.7313 0.6600 12288TIP3 OH2 1968 6.577 7.141 11.423 0.2417 -0.0636 -0.4290 12288TIP3 H1 1969 6.629 7.212 11.385 0.6271 -1.4556 -2.6533 12288TIP3 H2 1970 6.593 7.066 11.366 -3.3832 -0.8767 -0.5910 12289TIP3 OH2 1971 5.028 11.913 5.180 -0.0660 -0.4105 -0.3616 12289TIP3 H1 1972 4.968 11.894 5.252 -0.4568 0.3012 -0.4902 12289TIP3 H2 1973 5.013 12.005 5.160 -1.5416 -1.0667 -2.7774 12290TIP3 OH2 1974 0.529 5.092 2.647 0.0609 -0.1451 -0.1054 12290TIP3 H1 1975 0.467 5.135 2.588 -0.0582 1.5535 1.1830 12290TIP3 H2 1976 0.474 5.035 2.701 -0.2704 0.6491 0.4099 12291TIP3 OH2 1977 3.255 11.314 12.184 0.3281 0.0035 -0.0483 12291TIP3 H1 1978 3.277 11.407 12.194 -0.1737 0.3505 -1.8578 12291TIP3 H2 1979 3.191 11.312 12.113 -0.1903 -1.6752 0.4255 12292TIP3 OH2 1980 1.435 6.113 13.836 0.1845 -0.0810 0.7730 12292TIP3 H1 1981 1.396 6.200 13.840 0.2786 0.1206 -1.4885 12292TIP3 H2 1982 1.366 6.058 13.799 0.2211 -0.9355 1.9212 12293TIP3 OH2 1983 7.458 0.888 0.801 -0.5756 -0.0907 -0.3843 12293TIP3 H1 1984 7.408 0.931 0.731 -1.3382 0.5520 0.5339 12293TIP3 H2 1985 7.462 0.953 0.871 1.1722 -0.2965 -0.2404 12294TIP3 OH2 1986 7.113 4.140 0.911 -0.0911 -0.7243 -0.5392 12294TIP3 H1 1987 7.077 4.052 0.903 0.9807 -1.0487 -2.2837 12294TIP3 H2 1988 7.036 4.198 0.908 -0.8324 -1.5545 0.9605 12295TIP3 OH2 1989 10.525 1.374 1.430 0.0093 -0.3585 -0.0435 12295TIP3 H1 1990 10.537 1.279 1.424 -0.1198 -0.3148 -1.4925 12295TIP3 H2 1991 10.601 1.411 1.385 -0.6815 0.1669 -0.8241 12296TIP3 OH2 1992 8.134 1.421 3.657 -0.4045 -0.4166 -0.5657 12296TIP3 H1 1993 8.053 1.422 3.606 0.8727 -0.0767 -2.7376 12296TIP3 H2 1994 8.188 1.353 3.616 0.8016 0.0918 0.1032 12297TIP3 OH2 1995 4.527 9.177 4.683 -0.6359 -0.6852 0.4209 12297TIP3 H1 1996 4.547 9.100 4.630 1.2365 0.2683 -0.3348 12297TIP3 H2 1997 4.595 9.177 4.751 0.6493 1.3467 -0.7736 12298TIP3 OH2 1998 11.876 8.787 10.900 -0.0081 -0.4934 0.4697 12298TIP3 H1 1999 11.937 8.844 10.948 0.7363 -0.3548 -0.6212 12298TIP3 H2 2000 11.810 8.763 10.966 0.3697 0.5891 1.2823 12299TIP3 OH2 2001 3.990 0.510 3.081 -0.4686 -0.0742 0.5186 12299TIP3 H1 2002 3.968 0.602 3.068 -1.0426 0.2006 3.0055 12299TIP3 H2 2003 4.086 0.508 3.079 -0.4464 0.0721 -2.1675 12300TIP3 OH2 2004 4.053 0.504 13.762 -0.2079 -0.0941 -0.7299 12300TIP3 H1 2005 3.978 0.492 13.821 0.0316 -0.2158 -0.4442 12300TIP3 H2 2006 4.019 0.486 13.675 -0.0540 -2.1287 -0.4193 12301TIP3 OH2 2007 2.706 2.165 3.790 0.0749 0.2818 0.0878 12301TIP3 H1 2008 2.650 2.243 3.792 -0.8850 -0.3970 0.5897 12301TIP3 H2 2009 2.648 2.095 3.760 0.8009 -0.3387 0.0981 12302TIP3 OH2 2010 0.179 8.378 0.973 0.5366 0.1315 0.2342 12302TIP3 H1 2011 0.129 8.458 0.959 -0.1313 -0.3071 0.0446 12302TIP3 H2 2012 0.271 8.405 0.969 0.4114 1.4988 3.4908 12303TIP3 OH2 2013 8.157 2.671 10.129 0.8497 0.4138 0.2167 12303TIP3 H1 2014 8.146 2.745 10.070 -0.3820 1.4636 1.7055 12303TIP3 H2 2015 8.076 2.667 10.179 1.8913 -0.3609 1.9416 12304TIP3 OH2 2016 7.868 8.934 11.665 -0.5480 0.6523 -0.0047 12304TIP3 H1 2017 7.910 9.014 11.697 2.6598 -0.5582 -0.8108 12304TIP3 H2 2018 7.813 8.962 11.592 -0.6699 2.2475 0.6666 12305TIP3 OH2 2019 1.280 5.446 4.700 0.3087 -0.4034 0.9166 12305TIP3 H1 2020 1.263 5.537 4.723 -1.2357 -0.3763 -0.1611 12305TIP3 H2 2021 1.277 5.399 4.783 -2.3645 0.0514 1.1695 12306TIP3 OH2 2022 9.407 6.320 13.723 0.6047 0.0967 -0.3099 12306TIP3 H1 2023 9.333 6.267 13.752 -0.5730 1.5734 -0.4906 12306TIP3 H2 2024 9.464 6.259 13.677 -0.2385 -1.1829 0.2876 12307TIP3 OH2 2025 3.919 1.195 1.699 0.0904 -0.4624 0.4832 12307TIP3 H1 2026 3.923 1.132 1.770 1.6277 -0.6334 0.2876 12307TIP3 H2 2027 3.826 1.212 1.686 -0.2540 -1.2518 1.7941 12308TIP3 OH2 2028 9.556 6.133 11.179 0.8990 -0.0437 -0.4395 12308TIP3 H1 2029 9.533 6.226 11.190 -0.0215 0.0192 -2.4265 12308TIP3 H2 2030 9.579 6.126 11.087 -0.0073 -1.9937 -0.5572 12309TIP3 OH2 2031 10.390 11.838 2.915 -0.5088 -0.1226 0.3006 12309TIP3 H1 2032 10.383 11.930 2.889 1.0030 1.0283 3.3888 12309TIP3 H2 2033 10.302 11.802 2.901 -1.0400 1.6295 -1.3488 12310TIP3 OH2 2034 1.512 0.558 8.902 0.0888 0.0925 0.2241 12310TIP3 H1 2035 1.550 0.642 8.928 1.2316 -0.0582 -0.8970 12310TIP3 H2 2036 1.427 0.556 8.947 0.5443 1.3092 1.2120 12311TIP3 OH2 2037 6.204 5.407 0.762 0.6011 -0.1576 0.2809 12311TIP3 H1 2038 6.155 5.342 0.712 0.6664 1.4745 -2.0375 12311TIP3 H2 2039 6.139 5.474 0.783 0.5886 -0.7591 2.4292 12312TIP3 OH2 2040 5.411 1.137 5.375 0.1029 -0.4743 -0.5945 12312TIP3 H1 2041 5.426 1.185 5.456 0.4624 -0.3179 -0.7539 12312TIP3 H2 2042 5.316 1.139 5.364 0.1174 0.2586 -0.6368 12313TIP3 OH2 2043 9.576 7.864 10.731 -0.2530 -0.8807 -0.6678 12313TIP3 H1 2044 9.669 7.889 10.724 -0.3179 -0.3805 0.0967 12313TIP3 H2 2045 9.540 7.925 10.796 -0.7533 -2.0510 0.1917 12314TIP3 OH2 2046 10.225 6.490 11.933 1.0558 -0.4430 0.4731 12314TIP3 H1 2047 10.210 6.578 11.968 2.3240 0.4609 -1.1081 12314TIP3 H2 2048 10.147 6.440 11.957 -0.5565 1.6257 -0.2067 12315TIP3 OH2 2049 0.758 3.093 5.435 0.2313 -0.0994 -0.0273 12315TIP3 H1 2050 0.775 3.182 5.403 -1.0944 -0.0350 -0.6323 12315TIP3 H2 2051 0.840 3.065 5.475 1.0977 0.8737 -1.0688 12316TIP3 OH2 2052 3.191 2.507 9.257 -0.8510 0.3381 0.4265 12316TIP3 H1 2053 3.270 2.556 9.235 0.8427 -0.9477 3.1341 12316TIP3 H2 2054 3.182 2.444 9.186 1.3317 -0.2864 0.6305 12317TIP3 OH2 2055 0.953 10.153 13.217 -0.1894 -0.2977 -0.2361 12317TIP3 H1 2056 1.046 10.147 13.196 -0.0740 0.4920 0.0267 12317TIP3 H2 2057 0.951 10.185 13.307 -0.7196 0.5388 -0.5332 12318TIP3 OH2 2058 2.000 6.899 11.940 -0.1235 -0.4016 0.2114 12318TIP3 H1 2059 1.955 6.982 11.926 0.8624 0.1504 0.2441 12318TIP3 H2 2060 2.024 6.869 11.853 -0.8001 -0.8387 0.1731 12319TIP3 OH2 2061 7.035 1.164 4.130 -0.0851 -0.7165 -0.6611 12319TIP3 H1 2062 6.953 1.207 4.156 -1.3315 -2.8387 -0.8949 12319TIP3 H2 2063 7.075 1.137 4.213 -0.5374 -1.2638 -0.6166 12320TIP3 OH2 2064 10.872 7.275 3.923 0.2205 0.3551 0.1263 12320TIP3 H1 2065 10.803 7.223 3.963 1.0815 -0.2286 0.9102 12320TIP3 H2 2066 10.948 7.260 3.979 0.9516 1.0727 -0.6473 12321TIP3 OH2 2067 8.917 5.361 9.636 -0.0627 0.2822 -0.3209 12321TIP3 H1 2068 8.908 5.455 9.623 2.1905 0.5833 -0.0627 12321TIP3 H2 2069 8.926 5.350 9.730 -0.0354 -0.1694 -0.3730 12322TIP3 OH2 2070 9.998 0.837 9.623 -0.1997 -0.0516 0.1780 12322TIP3 H1 2071 10.018 0.888 9.702 -1.9436 -1.9367 1.9749 12322TIP3 H2 2072 9.921 0.879 9.586 -0.3032 -0.0587 0.3819 12323TIP3 OH2 2073 5.881 3.796 10.285 0.3048 0.2031 -0.1053 12323TIP3 H1 2074 5.825 3.759 10.352 2.2289 1.4692 2.3692 12323TIP3 H2 2075 5.946 3.728 10.267 2.2083 1.2167 2.4299 12324TIP3 OH2 2076 3.332 5.912 10.212 0.2670 -0.5466 0.1510 12324TIP3 H1 2077 3.404 5.968 10.242 -0.3089 -0.3212 1.1454 12324TIP3 H2 2078 3.372 5.854 10.147 0.9426 0.8133 -0.6805 12325TIP3 OH2 2079 1.471 1.714 11.194 0.1235 0.2014 -0.6114 12325TIP3 H1 2080 1.396 1.730 11.136 1.4184 0.2827 -2.3267 12325TIP3 H2 2081 1.546 1.748 11.146 1.3383 -0.2298 0.9088 12326TIP3 OH2 2082 7.954 6.395 13.526 0.5678 -0.2194 -0.9063 12326TIP3 H1 2083 7.894 6.461 13.560 3.0640 1.5964 0.2665 12326TIP3 H2 2084 7.913 6.312 13.550 -0.8359 0.9360 1.0105 12327TIP3 OH2 2085 9.990 4.739 10.664 0.7809 -0.5772 -0.3319 12327TIP3 H1 2086 10.027 4.676 10.603 1.0360 -0.4852 -0.2764 12327TIP3 H2 2087 10.065 4.791 10.692 0.7018 -0.7589 0.2274 12328TIP3 OH2 2088 1.116 0.860 1.136 -0.1914 -0.2026 0.0438 12328TIP3 H1 2089 1.059 0.820 1.202 -1.4733 0.5008 -0.5863 12328TIP3 H2 2090 1.170 0.921 1.185 -0.7191 -0.1219 0.5402 12329TIP3 OH2 2091 10.806 3.140 12.987 -0.5309 -0.3196 -0.2718 12329TIP3 H1 2092 10.730 3.099 13.028 -0.3307 0.7470 1.2342 12329TIP3 H2 2093 10.881 3.096 13.027 -0.3356 0.4596 0.2381 12330TIP3 OH2 2094 2.719 4.117 12.892 0.5915 -0.6174 -0.0062 12330TIP3 H1 2095 2.683 4.205 12.879 1.6400 -0.3677 -1.5199 12330TIP3 H2 2096 2.814 4.131 12.896 0.7035 -1.5745 0.8350 12331TIP3 OH2 2097 2.078 0.489 2.673 0.3332 0.0506 -0.1638 12331TIP3 H1 2098 2.108 0.417 2.728 0.9892 -0.1809 -0.8073 12331TIP3 H2 2099 2.003 0.454 2.626 0.4291 -0.0904 -0.2111 12332TIP3 OH2 2100 0.875 2.734 4.456 0.1800 -0.1882 0.3137 12332TIP3 H1 2101 0.837 2.650 4.430 -1.4079 1.1065 -1.8447 12332TIP3 H2 2102 0.962 2.734 4.414 0.0858 -0.6550 0.1089 12333TIP3 OH2 2103 2.434 1.873 1.473 0.3956 -0.4755 0.2462 12333TIP3 H1 2104 2.428 1.968 1.465 0.7400 -0.4119 0.6791 12333TIP3 H2 2105 2.346 1.845 1.498 -0.2856 -0.5194 -2.0350 12334TIP3 OH2 2106 1.162 0.762 10.573 0.3262 -0.1319 0.0675 12334TIP3 H1 2107 1.150 0.856 10.561 1.1744 0.0538 0.5419 12334TIP3 H2 2108 1.235 0.740 10.515 0.2148 -0.4665 0.0548 12335TIP3 OH2 2109 10.889 8.179 2.696 -0.1355 -0.2891 0.0385 12335TIP3 H1 2110 10.912 8.229 2.617 2.8064 -1.3031 0.1368 12335TIP3 H2 2111 10.957 8.201 2.759 -1.3868 -0.9356 1.6928 12336TIP3 OH2 2112 1.715 2.307 1.191 0.3735 -0.0401 0.4513 12336TIP3 H1 2113 1.751 2.345 1.271 0.7942 -1.1612 0.8066 12336TIP3 H2 2114 1.783 2.247 1.160 0.1346 0.2252 -0.6391 12337TIP3 OH2 2115 10.226 12.207 3.062 -0.4204 -0.0379 1.0203 12337TIP3 H1 2116 10.321 12.190 3.056 0.0579 2.6033 -0.6508 12337TIP3 H2 2117 10.197 12.157 3.138 1.8668 -2.7230 0.3035 12338TIP3 OH2 2118 5.119 5.017 11.208 -0.1042 -0.2654 -0.5603 12338TIP3 H1 2119 5.194 4.990 11.262 0.2995 -1.2537 -1.5838 12338TIP3 H2 2120 5.125 5.112 11.205 0.4648 -0.2563 0.2733 12339TIP3 OH2 2121 4.210 10.718 1.312 0.3782 -0.1311 -0.1911 12339TIP3 H1 2122 4.134 10.660 1.318 1.1662 -1.1697 0.0413 12339TIP3 H2 2123 4.254 10.690 1.232 1.0059 -0.1633 0.1626 12340TIP3 OH2 2124 1.165 9.166 2.316 0.6102 0.1347 -0.2494 12340TIP3 H1 2125 1.076 9.192 2.340 0.8853 1.9507 -1.0405 12340TIP3 H2 2126 1.157 9.130 2.228 0.4029 -1.5365 0.4161 12341TIP3 OH2 2127 10.219 5.676 9.236 -0.0619 0.1753 -0.1069 12341TIP3 H1 2128 10.310 5.702 9.224 0.2974 -0.5365 0.9654 12341TIP3 H2 2129 10.177 5.697 9.152 1.0866 0.4749 -0.6268 12342TIP3 OH2 2130 5.188 8.960 4.601 -0.4718 -0.0781 0.1704 12342TIP3 H1 2131 5.135 8.881 4.598 -1.4866 0.5628 0.7070 12342TIP3 H2 2132 5.186 8.986 4.693 -0.0055 0.4755 0.0261 12343TIP3 OH2 2133 10.999 12.144 4.939 -0.0917 0.1682 0.3487 12343TIP3 H1 2134 11.084 12.115 4.906 -0.7942 1.4876 -3.0193 12343TIP3 H2 2135 10.992 12.103 5.025 2.8313 -2.0608 -0.2977 12344TIP3 OH2 2136 1.468 6.747 0.999 0.6811 -0.6948 -0.0254 12344TIP3 H1 2137 1.559 6.744 0.970 1.2371 0.9903 1.3911 12344TIP3 H2 2138 1.452 6.660 1.036 1.5992 -1.1163 -0.5980 12345TIP3 OH2 2139 11.225 11.029 11.826 0.0621 0.0218 -0.1930 12345TIP3 H1 2140 11.203 11.074 11.908 -0.9466 -1.8757 0.6629 12345TIP3 H2 2141 11.197 10.938 11.841 0.2648 -0.4805 -2.4919 12346TIP3 OH2 2142 12.207 10.862 3.261 0.7246 0.2449 -0.5980 12346TIP3 H1 2143 0.031 10.848 3.219 0.8758 -1.7096 0.2230 12346TIP3 H2 2144 12.218 10.826 3.349 -0.2079 2.3425 0.4455 12347TIP3 OH2 2145 1.657 4.672 5.242 0.3024 0.5916 0.9434 12347TIP3 H1 2146 1.664 4.613 5.317 -0.7283 -1.7838 -0.7462 12347TIP3 H2 2147 1.727 4.645 5.183 -0.8762 0.2752 -0.3461 12348TIP3 OH2 2148 5.583 12.020 12.408 -0.4324 -0.3040 0.0504 12348TIP3 H1 2149 5.555 11.938 12.367 -0.8005 -1.8177 3.0728 12348TIP3 H2 2150 5.510 12.046 12.464 0.7719 0.4816 1.3439 12349TIP3 OH2 2151 9.409 2.930 1.387 -0.1978 0.2028 0.0536 12349TIP3 H1 2152 9.486 2.920 1.442 0.4404 0.6727 -0.7356 12349TIP3 H2 2153 9.437 2.988 1.316 -1.2435 0.3012 -0.3031 12350TIP3 OH2 2154 11.150 9.817 11.544 -0.5088 -0.4118 -0.4552 12350TIP3 H1 2155 11.105 9.901 11.541 -0.9372 -0.6700 -1.6369 12350TIP3 H2 2156 11.157 9.797 11.638 -0.7297 0.7529 -0.1788 12351TIP3 OH2 2157 7.087 4.448 5.365 -0.0337 0.1266 0.1192 12351TIP3 H1 2158 7.133 4.492 5.293 -0.6153 -1.0566 -1.0295 12351TIP3 H2 2159 7.122 4.359 5.364 -0.3715 -0.0284 1.0418 12352TIP3 OH2 2160 11.147 7.861 8.719 -0.2886 0.1714 0.7716 12352TIP3 H1 2161 11.198 7.925 8.769 0.3511 0.1768 0.1323 12352TIP3 H2 2162 11.077 7.913 8.680 0.1912 0.4820 0.3030 12353TIP3 OH2 2163 1.660 0.454 4.674 0.4299 -0.5428 -0.8324 12353TIP3 H1 2164 1.667 0.380 4.736 -2.3860 0.0541 0.3777 12353TIP3 H2 2165 1.666 0.413 4.588 1.6759 -1.7804 -0.2171 12354TIP3 OH2 2166 12.031 3.594 11.635 0.1259 0.1215 0.0232 12354TIP3 H1 2167 12.108 3.575 11.582 0.7280 0.8843 0.6131 12354TIP3 H2 2168 12.021 3.517 11.691 0.9091 0.3369 0.4709 12355TIP3 OH2 2169 11.197 0.304 5.399 0.3863 -0.3971 0.1622 12355TIP3 H1 2170 11.117 0.262 5.431 -0.3385 -0.1860 -1.2995 12355TIP3 H2 2171 11.174 0.396 5.392 0.6167 -0.4016 -0.6913 12356TIP3 OH2 2172 0.529 11.512 1.610 0.1977 0.0468 0.0122 12356TIP3 H1 2173 0.597 11.499 1.676 0.1419 1.1786 0.3129 12356TIP3 H2 2174 0.574 11.502 1.526 0.8525 1.1754 0.2008 12357TIP3 OH2 2175 11.566 5.111 3.009 0.0060 0.3458 0.4192 12357TIP3 H1 2176 11.612 5.083 3.088 3.5606 1.7990 -0.9330 12357TIP3 H2 2177 11.588 5.045 2.943 2.4462 2.3098 -0.8936 12358TIP3 OH2 2178 10.028 3.316 13.099 0.4529 -0.3630 0.2567 12358TIP3 H1 2179 10.045 3.404 13.131 -0.5589 0.4476 -1.3416 12358TIP3 H2 2180 9.935 3.315 13.078 0.2948 -2.0362 0.8563 12359TIP3 OH2 2181 1.851 0.095 4.718 -0.2664 0.0749 0.3216 12359TIP3 H1 2182 1.927 0.038 4.731 0.6640 0.9772 -0.8864 12359TIP3 H2 2183 1.866 0.134 4.632 -2.6116 -0.4854 -0.4004 12360TIP3 OH2 2184 5.935 0.169 12.718 0.3494 0.3234 0.0238 12360TIP3 H1 2185 5.840 0.157 12.708 0.2685 -0.2037 1.2262 12360TIP3 H2 2186 5.967 0.082 12.741 1.2750 0.3040 -1.2299 12361TIP3 OH2 2187 0.728 9.448 1.178 0.4672 -0.2899 0.3865 12361TIP3 H1 2188 0.717 9.353 1.180 -0.5798 -0.1817 2.5000 12361TIP3 H2 2189 0.734 9.469 1.085 -0.9804 -2.2487 -0.2254 12362TIP3 OH2 2190 6.575 4.891 13.846 0.0860 -0.5887 0.0651 12362TIP3 H1 2191 6.545 4.804 13.818 0.9107 -0.4165 -1.4473 12362TIP3 H2 2192 6.671 4.885 13.842 0.2169 -0.1388 1.6952 12363TIP3 OH2 2193 1.638 0.824 1.106 0.0115 -0.5380 0.1641 12363TIP3 H1 2194 1.582 0.762 1.058 -0.9192 -0.6438 1.3417 12363TIP3 H2 2195 1.606 0.910 1.080 -0.1443 -0.5899 0.1796 12364TIP3 OH2 2196 8.541 8.230 12.882 -0.0972 -0.5701 0.4816 12364TIP3 H1 2197 8.593 8.239 12.802 -2.4342 -2.4968 -1.4513 12364TIP3 H2 2198 8.599 8.183 12.943 1.3912 0.0031 -0.4312 12365TIP3 OH2 2199 5.524 6.290 2.842 0.3618 0.0371 -0.5490 12365TIP3 H1 2200 5.600 6.324 2.795 0.6373 -0.7719 -0.7070 12365TIP3 H2 2201 5.555 6.279 2.932 0.3487 -0.0332 -0.5532 12366TIP3 OH2 2202 10.438 11.328 13.228 0.3393 -0.1818 0.4316 12366TIP3 H1 2203 10.502 11.263 13.200 0.4035 0.5734 -1.3094 12366TIP3 H2 2204 10.371 11.326 13.160 -0.1003 0.9288 0.8136 12367TIP3 OH2 2205 7.186 2.679 10.782 -0.3592 -0.6067 -0.1013 12367TIP3 H1 2206 7.213 2.769 10.769 -1.0873 -0.5283 -1.2467 12367TIP3 H2 2207 7.256 2.639 10.833 -0.7610 0.9996 1.8391 12368TIP3 OH2 2208 6.441 8.754 4.423 0.3893 -0.3119 -0.0499 12368TIP3 H1 2209 6.485 8.834 4.395 0.8313 1.4743 4.7998 12368TIP3 H2 2210 6.511 8.690 4.434 0.7679 0.1977 0.5755 12369TIP3 OH2 2211 6.329 11.834 3.838 0.1293 0.1522 -0.5910 12369TIP3 H1 2212 6.326 11.868 3.928 -2.5820 3.0260 -1.5984 12369TIP3 H2 2213 6.372 11.903 3.787 -0.5215 -0.3620 -1.8766 12370TIP3 OH2 2214 10.147 2.293 1.980 0.0359 -0.2463 0.0725 12370TIP3 H1 2215 10.219 2.346 2.014 0.5839 -0.4972 -0.6730 12370TIP3 H2 2216 10.156 2.209 2.024 1.4730 -0.9804 -1.5076 12371TIP3 OH2 2217 8.394 9.650 11.089 -0.2740 -0.3292 -0.0131 12371TIP3 H1 2218 8.333 9.585 11.124 2.0105 -2.1230 0.8734 12371TIP3 H2 2219 8.394 9.721 11.153 -2.5889 0.5361 -0.8548 12372TIP3 OH2 2220 10.482 10.509 8.991 0.1594 -0.3462 0.4146 12372TIP3 H1 2221 10.447 10.475 9.073 -0.7062 0.0438 0.2218 12372TIP3 H2 2222 10.436 10.460 8.923 0.4018 -0.2220 0.1579 12373TIP3 OH2 2223 4.353 10.082 3.396 -0.2881 -0.1598 -0.8960 12373TIP3 H1 2224 4.393 9.997 3.416 -0.9790 -0.2648 0.1708 12373TIP3 H2 2225 4.405 10.145 3.446 -1.4725 -0.3139 0.6141 12374TIP3 OH2 2226 9.556 1.204 2.716 0.5083 -0.2688 -0.3552 12374TIP3 H1 2227 9.499 1.139 2.675 0.7198 0.1255 -1.2878 12374TIP3 H2 2228 9.606 1.241 2.644 0.2295 1.1011 0.1256 12375TIP3 OH2 2229 0.437 10.167 5.015 0.3231 0.2665 -0.1730 12375TIP3 H1 2230 0.356 10.118 5.034 0.0625 0.2185 -1.3245 12375TIP3 H2 2231 0.427 10.249 5.062 -0.2619 0.1286 -0.0469 12376TIP3 OH2 2232 7.320 10.161 4.907 0.1575 -0.1512 -0.7204 12376TIP3 H1 2233 7.342 10.242 4.952 -1.1732 0.0522 -0.4056 12376TIP3 H2 2234 7.224 10.158 4.906 0.1709 -1.5772 -0.9784 12377TIP3 OH2 2235 7.209 0.672 13.402 0.5166 -0.2854 0.2471 12377TIP3 H1 2236 7.273 0.737 13.429 0.7683 -0.5935 0.3907 12377TIP3 H2 2237 7.125 0.719 13.404 0.2666 -0.6808 3.1432 12378TIP3 OH2 2238 2.433 9.575 0.431 0.3012 0.0740 0.4211 12378TIP3 H1 2239 2.405 9.592 0.522 -0.4468 -0.7528 0.3625 12378TIP3 H2 2240 2.513 9.523 0.440 -0.7396 -1.5938 0.6690 12379TIP3 OH2 2241 6.207 2.305 1.514 -0.5703 -0.3592 0.1078 12379TIP3 H1 2242 6.139 2.354 1.560 1.1124 1.4357 0.7867 12379TIP3 H2 2243 6.200 2.336 1.423 -0.9630 -0.5480 0.0696 12380TIP3 OH2 2244 6.617 1.109 2.069 0.3782 -0.3327 0.1867 12380TIP3 H1 2245 6.637 1.199 2.094 2.2248 -0.3537 -1.0231 12380TIP3 H2 2246 6.589 1.115 1.977 -1.4016 -0.8057 0.6591 12381TIP3 OH2 2247 5.119 11.025 13.785 -0.5631 -0.0887 -0.2114 12381TIP3 H1 2248 5.112 11.029 13.690 2.0628 -1.2118 -0.5162 12381TIP3 H2 2249 5.058 10.956 13.811 -0.3215 -0.6928 -1.2106 12382TIP3 OH2 2250 6.362 0.975 5.045 0.0552 -0.2735 -0.4685 12382TIP3 H1 2251 6.354 0.912 5.117 2.0955 -1.8618 -1.5289 12382TIP3 H2 2252 6.456 0.992 5.038 -0.3643 2.3872 -0.7243 12383TIP3 OH2 2253 6.691 1.866 10.703 -0.2128 -0.0347 0.0207 12383TIP3 H1 2254 6.688 1.811 10.624 -0.0301 0.4635 -0.3374 12383TIP3 H2 2255 6.783 1.890 10.712 -0.3804 0.6768 -0.1513 12384TIP3 OH2 2256 4.877 10.755 4.189 -0.2297 -1.3241 -0.8565 12384TIP3 H1 2257 4.871 10.739 4.095 0.6114 -0.6928 -1.0309 12384TIP3 H2 2258 4.967 10.784 4.203 -0.2600 -1.6883 0.1935 12385TIP3 OH2 2259 9.913 1.588 3.830 0.4190 -0.4984 0.2269 12385TIP3 H1 2260 9.963 1.651 3.882 -1.1280 -0.3896 1.6532 12385TIP3 H2 2261 9.830 1.579 3.876 -0.3723 -1.6950 -1.3331 12386TIP3 OH2 2262 3.582 12.010 2.399 -0.1058 0.5993 -0.1547 12386TIP3 H1 2263 3.500 11.984 2.357 0.4090 -1.3274 -0.0757 12386TIP3 H2 2264 3.628 11.927 2.415 1.6956 1.6059 0.1416 12387TIP3 OH2 2265 1.734 11.478 9.333 0.4868 -0.2021 0.2886 12387TIP3 H1 2266 1.674 11.404 9.345 0.4096 -0.0610 0.7957 12387TIP3 H2 2267 1.691 11.533 9.267 -0.2581 0.2177 1.1066 12388TIP3 OH2 2268 5.416 5.733 13.396 0.3196 0.2282 0.4028 12388TIP3 H1 2269 5.412 5.827 13.414 0.5088 0.4117 -0.4661 12388TIP3 H2 2270 5.332 5.712 13.355 -0.1623 -0.2124 1.5593 12389TIP3 OH2 2271 12.015 3.500 13.486 0.1389 -0.1615 -0.2999 12389TIP3 H1 2272 12.021 3.547 13.570 4.7919 0.9840 -0.9988 12389TIP3 H2 2273 11.929 3.525 13.451 0.1245 3.5237 1.8095 12390TIP3 OH2 2274 12.083 7.938 4.822 0.4669 0.1846 -0.5975 12390TIP3 H1 2275 12.145 7.875 4.859 -0.7288 -1.0669 -0.5922 12390TIP3 H2 2276 12.137 8.004 4.780 1.8325 0.3897 1.3361 12391TIP3 OH2 2277 5.359 9.530 1.224 -0.5566 -0.0415 -0.4018 12391TIP3 H1 2278 5.404 9.480 1.156 0.5026 0.8540 -0.3754 12391TIP3 H2 2279 5.428 9.553 1.287 -1.0169 1.4442 -0.4086 12392TIP3 OH2 2280 4.709 3.773 10.762 0.0287 -0.2141 -0.7562 12392TIP3 H1 2281 4.695 3.865 10.740 1.3425 0.6971 1.8811 12392TIP3 H2 2282 4.784 3.773 10.821 1.4937 -3.2421 -2.3429 12393TIP3 OH2 2283 11.176 9.371 12.145 -0.7796 -0.1827 -0.2125 12393TIP3 H1 2284 11.102 9.382 12.204 0.7364 1.7022 1.4623 12393TIP3 H2 2285 11.190 9.457 12.107 0.9076 -0.3293 -0.0088 12394TIP3 OH2 2286 6.645 11.261 11.668 0.0826 -0.4789 -0.8029 12394TIP3 H1 2287 6.642 11.230 11.577 -1.0380 -0.8671 -0.6514 12394TIP3 H2 2288 6.730 11.304 11.676 1.5221 -3.0096 -1.2185 12395TIP3 OH2 2289 9.232 11.013 3.388 0.3279 0.0481 -0.0640 12395TIP3 H1 2290 9.311 11.022 3.441 0.2356 -3.1017 0.8235 12395TIP3 H2 2291 9.161 11.042 3.446 0.5938 0.3726 0.1006 12396TIP3 OH2 2292 4.189 9.144 4.704 0.3953 -0.1678 0.2196 12396TIP3 H1 2293 4.100 9.117 4.727 0.3175 0.0316 0.1545 12396TIP3 H2 2294 4.239 9.128 4.784 0.3063 -0.3008 0.2499 12397TIP3 OH2 2295 2.311 5.118 4.044 -0.6954 0.1432 -0.1785 12397TIP3 H1 2296 2.392 5.167 4.025 -0.8838 0.7261 0.4786 12397TIP3 H2 2297 2.305 5.054 3.973 1.8547 -1.8617 1.2044 12398TIP3 OH2 2298 1.794 5.511 0.875 -0.0205 0.0704 0.1319 12398TIP3 H1 2299 1.792 5.594 0.828 -1.0426 -0.8363 -1.5237 12398TIP3 H2 2300 1.750 5.529 0.958 -0.2707 1.1675 -0.2271 12399TIP3 OH2 2301 7.819 11.704 13.863 0.3856 -0.2829 -0.1906 12399TIP3 H1 2302 7.843 11.781 13.916 0.9175 0.8681 -2.0077 12399TIP3 H2 2303 7.895 11.647 13.867 1.3231 0.8254 -1.4588 12400TIP3 OH2 2304 0.964 9.450 1.319 -0.2964 0.1597 0.0066 12400TIP3 H1 2305 1.019 9.478 1.245 -0.4564 -1.1685 -0.6385 12400TIP3 H2 2306 0.874 9.460 1.288 -0.3633 -0.5225 -0.0383 12401TIP3 OH2 2307 5.370 0.987 11.928 -0.4403 -0.3728 -0.2048 12401TIP3 H1 2308 5.333 1.029 12.005 -2.8007 2.1779 -2.4932 12401TIP3 H2 2309 5.294 0.948 11.884 0.8690 -1.9939 -1.1535 12402TIP3 OH2 2310 10.284 6.802 5.368 -0.0551 0.2708 0.2064 12402TIP3 H1 2311 10.223 6.856 5.318 0.6119 -0.4769 -1.4794 12402TIP3 H2 2312 10.341 6.763 5.302 2.1327 0.7624 1.7024 12403TIP3 OH2 2313 11.295 1.587 2.678 0.6767 0.6049 -0.1173 12403TIP3 H1 2314 11.329 1.550 2.760 0.0028 -0.9654 -0.4962 12403TIP3 H2 2315 11.364 1.571 2.614 -0.6233 -2.7767 -0.9353 12404TIP3 OH2 2316 0.053 10.308 2.115 0.5341 -0.3600 0.0327 12404TIP3 H1 2317 0.107 10.387 2.116 -0.4112 0.3231 -1.0885 12404TIP3 H2 2318 0.101 10.248 2.057 0.3730 0.0561 -0.5483 12405TIP3 OH2 2319 3.075 10.258 5.197 0.2154 -0.3896 -0.1006 12405TIP3 H1 2320 3.158 10.305 5.193 0.5779 -1.0061 0.0983 12405TIP3 H2 2321 3.090 10.187 5.258 -1.3268 1.1565 2.2659 12406TIP3 OH2 2322 5.532 8.127 13.131 -0.3004 0.1491 -0.6169 12406TIP3 H1 2323 5.440 8.102 13.130 -0.5072 0.8350 0.0145 12406TIP3 H2 2324 5.573 8.070 13.066 -0.7690 -1.6392 0.5766 12407TIP3 OH2 2325 11.957 10.314 9.504 0.6106 0.6061 -0.1429 12407TIP3 H1 2326 11.907 10.357 9.435 1.5089 1.3015 -0.3753 12407TIP3 H2 2327 11.900 10.319 9.581 0.5766 1.9860 -0.2301 12408TIP3 OH2 2328 8.756 8.209 3.299 0.2553 0.4216 0.0927 12408TIP3 H1 2329 8.717 8.273 3.240 1.7422 1.9550 0.6886 12408TIP3 H2 2330 8.687 8.190 3.363 -0.1559 1.5939 0.0151 12409TIP3 OH2 2331 7.458 8.732 0.338 -0.0488 -0.3868 0.2179 12409TIP3 H1 2332 7.390 8.741 0.271 1.2300 2.3688 -0.8561 12409TIP3 H2 2333 7.424 8.783 0.413 0.1716 -0.2588 0.2314 12410TIP3 OH2 2334 5.637 6.209 2.006 -0.3479 -0.1698 0.3408 12410TIP3 H1 2335 5.599 6.123 2.021 0.2346 -0.2210 1.6829 12410TIP3 H2 2336 5.720 6.192 1.961 -0.8979 -0.2043 -0.6704 12411TIP3 OH2 2337 6.975 3.044 3.215 0.3885 -0.2268 0.4805 12411TIP3 H1 2338 6.899 3.028 3.159 -0.9720 1.8535 1.6089 12411TIP3 H2 2339 6.996 2.958 3.252 -3.1840 -0.4979 2.2563 12412TIP3 OH2 2340 8.930 5.230 2.590 -0.3730 0.1876 0.1830 12412TIP3 H1 2341 8.887 5.310 2.620 1.1458 0.1724 2.6569 12412TIP3 H2 2342 9.023 5.244 2.607 0.0381 -1.7165 -0.2609 12413TIP3 OH2 2343 5.044 1.794 1.452 -0.5695 -0.1561 -0.2570 12413TIP3 H1 2344 5.002 1.726 1.399 -0.2508 -0.5487 -0.0075 12413TIP3 H2 2345 4.980 1.815 1.520 -0.8414 0.1059 -0.5852 12414TIP3 OH2 2346 4.321 2.599 11.965 -0.6457 -0.3665 0.0892 12414TIP3 H1 2347 4.242 2.653 11.962 -1.5832 -1.6868 -2.7554 12414TIP3 H2 2348 4.289 2.510 11.959 1.0006 -1.1604 1.9839 12415TIP3 OH2 2349 5.583 0.868 0.042 -0.6557 0.1080 -0.4295 12415TIP3 H1 2350 5.556 0.793 14.223 -0.0995 0.5628 -1.3802 12415TIP3 H2 2351 5.585 0.835 0.132 -3.1946 -0.2759 -0.4310 12416TIP3 OH2 2352 10.170 6.690 9.991 0.1310 0.5188 0.3555 12416TIP3 H1 2353 10.169 6.596 10.009 3.8761 0.8325 3.7112 12416TIP3 H2 2354 10.230 6.701 9.917 1.1379 0.3018 1.1197 12417TIP3 OH2 2355 2.364 3.096 1.644 -0.5323 -0.2947 -0.0727 12417TIP3 H1 2356 2.435 3.040 1.674 1.7438 2.0434 -0.6649 12417TIP3 H2 2357 2.348 3.156 1.717 -2.0475 -0.8612 0.0966 12418TIP3 OH2 2358 10.894 8.523 13.564 0.1114 -0.0826 0.1687 12418TIP3 H1 2359 10.948 8.446 13.547 1.1300 0.0977 2.2541 12418TIP3 H2 2360 10.823 8.491 13.620 0.5795 0.4892 1.1014 12419TIP3 OH2 2361 11.896 1.050 12.942 -0.0698 -0.0658 -0.4266 12419TIP3 H1 2362 11.961 1.120 12.949 -0.2765 0.0139 1.0432 12419TIP3 H2 2363 11.814 1.090 12.970 -0.3972 -0.6320 -0.5512 12420TIP3 OH2 2364 6.058 11.142 4.464 0.1960 0.2432 0.2533 12420TIP3 H1 2365 6.098 11.190 4.392 0.0422 0.6876 0.4594 12420TIP3 H2 2366 5.964 11.144 4.445 0.0514 1.2569 0.9848 12421TIP3 OH2 2367 12.058 9.289 4.466 -0.2202 0.2495 -0.6018 12421TIP3 H1 2368 12.091 9.378 4.472 -1.2676 0.6297 -0.1517 12421TIP3 H2 2369 12.040 9.263 4.556 -0.7991 -0.0624 -0.7944 12422TIP3 OH2 2370 12.025 2.462 0.231 0.2450 0.0531 -0.1575 12422TIP3 H1 2371 11.981 2.519 0.294 0.3125 1.2380 -1.1451 12422TIP3 H2 2372 12.087 2.412 0.284 -2.3847 -1.8800 1.3271 12423TIP3 OH2 2373 0.859 6.351 3.848 -0.0758 -0.2161 0.3872 12423TIP3 H1 2374 0.767 6.373 3.856 -0.3438 -0.6916 -0.9768 12423TIP3 H2 2375 0.881 6.307 3.930 -1.5129 -1.5568 0.1052 12424TIP3 OH2 2376 7.360 11.891 4.682 -0.1815 0.0730 0.0108 12424TIP3 H1 2377 7.448 11.920 4.703 -0.3220 -0.3322 1.2624 12424TIP3 H2 2378 7.305 11.926 4.753 -0.9264 -0.1407 -0.4432 12425TIP3 OH2 2379 9.136 10.937 2.094 0.2843 0.7047 0.0786 12425TIP3 H1 2380 9.051 10.900 2.070 0.4816 -0.7061 1.4107 12425TIP3 H2 2381 9.123 10.971 2.183 1.4482 -0.8119 0.8733 12426TIP3 OH2 2382 2.471 6.744 11.808 0.3314 -0.3634 0.6261 12426TIP3 H1 2383 2.434 6.707 11.728 -1.4591 0.5460 0.9872 12426TIP3 H2 2384 2.550 6.790 11.780 -1.0221 1.1675 -0.8859 12427TIP3 OH2 2385 6.110 0.597 12.924 0.1431 -0.3206 -0.2402 12427TIP3 H1 2386 6.044 0.649 12.970 0.8963 0.3118 0.1498 12427TIP3 H2 2387 6.062 0.523 12.888 -0.9831 0.6974 -0.9032 12428TIP3 OH2 2388 1.015 2.444 3.415 -0.2616 0.3684 0.7233 12428TIP3 H1 2389 1.078 2.481 3.352 -1.1180 1.7914 0.6742 12428TIP3 H2 2390 0.947 2.404 3.360 -0.7470 1.1595 0.7446 12429TIP3 OH2 2391 11.621 6.180 1.065 0.8092 -0.1270 -0.8953 12429TIP3 H1 2392 11.554 6.153 1.128 -1.1441 -3.2808 -3.9249 12429TIP3 H2 2393 11.671 6.101 1.047 2.2539 1.0234 -2.2313 12430TIP3 OH2 2394 10.698 1.507 10.260 0.4504 0.0018 -0.5482 12430TIP3 H1 2395 10.780 1.531 10.216 0.4959 -0.2987 -0.6318 12430TIP3 H2 2396 10.630 1.552 10.209 0.4335 -0.9771 -1.4256 12431TIP3 OH2 2397 6.693 0.580 2.883 0.3076 -0.0503 0.1802 12431TIP3 H1 2398 6.623 0.524 2.850 -0.6334 0.2513 1.6131 12431TIP3 H2 2399 6.770 0.523 2.885 -0.2992 -0.8873 0.2590 12432TIP3 OH2 2400 7.801 0.489 11.445 -0.3372 0.1557 -0.1166 12432TIP3 H1 2401 7.821 0.514 11.354 0.7214 -0.6863 -0.1268 12432TIP3 H2 2402 7.755 0.406 11.438 -1.3648 0.6868 0.0726 12433TIP3 OH2 2403 5.510 0.218 2.159 0.1196 -0.1288 0.3082 12433TIP3 H1 2404 5.546 0.148 2.106 -0.9492 -0.5478 0.1201 12433TIP3 H2 2405 5.487 0.287 2.096 -0.3064 -0.2610 0.3139 12434TIP3 OH2 2406 9.079 10.480 9.607 -0.0645 -0.2530 0.0413 12434TIP3 H1 2407 9.121 10.561 9.580 -0.5903 1.2689 3.3389 12434TIP3 H2 2408 9.151 10.424 9.636 0.1276 -0.1003 -0.1362 12435TIP3 OH2 2409 4.665 7.499 13.960 0.6603 0.1483 0.0964 12435TIP3 H1 2410 4.644 7.450 14.039 0.1226 0.7749 0.3555 12435TIP3 H2 2411 4.761 7.502 13.957 0.6872 -0.3482 0.4230 12436TIP3 OH2 2412 6.540 7.265 4.311 0.0263 -0.0006 0.0296 12436TIP3 H1 2413 6.556 7.197 4.245 -0.7303 0.0911 -0.2526 12436TIP3 H2 2414 6.627 7.302 4.329 0.7888 -2.3094 1.5877 12437TIP3 OH2 2415 6.949 9.314 3.063 -0.3466 0.9247 0.1054 12437TIP3 H1 2416 7.001 9.368 3.003 0.4266 1.2781 1.0685 12437TIP3 H2 2417 7.013 9.257 3.105 -0.8234 0.9425 0.8676 12438TIP3 OH2 2418 3.011 9.473 1.554 -0.7011 0.5841 0.7792 12438TIP3 H1 2419 3.018 9.537 1.483 -1.2485 0.9821 1.0699 12438TIP3 H2 2420 3.066 9.508 1.624 -0.4589 0.3838 0.6901 12439TIP3 OH2 2421 8.206 3.420 13.183 -0.3721 -0.4115 -0.0603 12439TIP3 H1 2422 8.215 3.496 13.126 -1.9489 1.5816 2.1430 12439TIP3 H2 2423 8.114 3.394 13.174 -1.1682 1.0290 2.6197 12440TIP3 OH2 2424 11.990 1.642 11.845 -0.3833 0.4133 0.1092 12440TIP3 H1 2425 11.951 1.582 11.782 0.9945 0.0602 -0.4581 12440TIP3 H2 2426 11.995 1.592 11.927 -1.3972 0.5838 0.2897 12441TIP3 OH2 2427 10.894 8.069 9.516 0.2715 -0.6893 0.3005 12441TIP3 H1 2428 10.980 8.055 9.557 0.7602 0.5740 -0.2276 12441TIP3 H2 2429 10.914 8.118 9.436 -0.8059 -1.8089 -0.6904 12442TIP3 OH2 2430 10.159 7.681 12.059 0.1917 -0.2437 -0.3214 12442TIP3 H1 2431 10.098 7.718 12.122 0.8250 -1.3355 0.9864 12442TIP3 H2 2432 10.112 7.607 12.021 -0.9144 1.5336 -2.6223 12443TIP3 OH2 2433 1.857 10.149 1.087 0.0945 -0.2167 -0.0535 12443TIP3 H1 2434 1.900 10.114 1.164 -2.0653 0.4058 1.5383 12443TIP3 H2 2435 1.766 10.119 1.094 -1.1089 2.9111 -0.2569 12444TIP3 OH2 2436 6.709 11.357 0.323 -0.2646 0.4700 0.0042 12444TIP3 H1 2437 6.660 11.320 0.250 -3.1358 -0.0901 2.0565 12444TIP3 H2 2438 6.776 11.292 0.343 -1.5844 -0.9427 -0.0373 12445TIP3 OH2 2439 1.662 10.150 4.534 0.4929 0.3245 -0.1825 12445TIP3 H1 2440 1.741 10.099 4.554 0.2670 0.2509 0.5830 12445TIP3 H2 2441 1.595 10.085 4.516 1.0037 0.3891 -2.6314 12446TIP3 OH2 2442 3.407 2.784 2.297 -0.2917 -0.6459 -0.2461 12446TIP3 H1 2443 3.486 2.771 2.350 -0.6769 1.4805 0.9765 12446TIP3 H2 2444 3.436 2.834 2.221 -0.5790 1.2420 0.8209 12447TIP3 OH2 2445 1.710 6.462 8.894 -0.0157 -0.4496 0.0148 12447TIP3 H1 2446 1.655 6.411 8.954 -1.1455 0.9391 0.2119 12447TIP3 H2 2447 1.649 6.524 8.853 1.3072 0.7374 -0.2107 12448TIP3 OH2 2448 11.977 7.997 14.182 0.0692 -0.3071 -0.2658 12448TIP3 H1 2449 12.037 8.005 0.024 1.2270 -0.9343 -1.0853 12448TIP3 H2 2450 11.968 7.902 14.170 -2.8132 -0.3039 1.1306 12449TIP3 OH2 2451 5.189 8.785 1.604 -0.2494 0.3765 -0.6291 12449TIP3 H1 2452 5.206 8.838 1.682 -1.6825 0.5212 -0.3874 12449TIP3 H2 2453 5.167 8.849 1.536 -2.5809 0.1500 -0.1849 12450TIP3 OH2 2454 9.619 10.868 12.684 -0.1255 0.0241 -0.2791 12450TIP3 H1 2455 9.560 10.829 12.747 -0.7586 1.4823 0.0659 12450TIP3 H2 2456 9.664 10.937 12.732 3.6185 -2.4298 0.1432 12451TIP3 OH2 2457 3.632 3.626 3.623 0.5108 0.4325 0.0583 12451TIP3 H1 2458 3.540 3.643 3.604 0.9340 0.2631 -2.4996 12451TIP3 H2 2459 3.658 3.699 3.679 -0.4350 2.3398 -1.8274 12452TIP3 OH2 2460 11.526 10.280 11.068 0.4028 -0.2625 0.1205 12452TIP3 H1 2461 11.559 10.369 11.055 -0.4954 -0.0094 -0.4658 12452TIP3 H2 2462 11.437 10.282 11.034 -0.8982 -0.4937 3.1951 12453TIP3 OH2 2463 2.947 11.511 3.200 0.0035 0.1644 0.3736 12453TIP3 H1 2464 2.931 11.602 3.224 -0.8000 0.1679 -0.1450 12453TIP3 H2 2465 2.947 11.511 3.104 -0.5220 -0.4640 0.3637 12454TIP3 OH2 2466 0.765 1.045 1.974 -0.0179 -0.0146 0.2120 12454TIP3 H1 2467 0.717 1.033 1.892 -3.1631 5.0383 0.8553 12454TIP3 H2 2468 0.712 0.998 2.039 -0.0747 -0.2921 -0.0315 12455TIP3 OH2 2469 4.295 6.005 0.543 0.4668 -0.4212 -0.1082 12455TIP3 H1 2470 4.291 5.918 0.503 -1.6471 -1.1713 1.5893 12455TIP3 H2 2471 4.254 5.994 0.628 -0.5032 2.4183 -0.1360 12456TIP3 OH2 2472 4.829 8.467 0.430 -0.8971 -0.2510 -0.5554 12456TIP3 H1 2473 4.885 8.449 0.505 -1.0653 0.2512 -0.3095 12456TIP3 H2 2474 4.743 8.485 0.467 -0.9227 0.2581 -0.8472 12457TIP3 OH2 2475 9.280 0.627 9.705 0.3862 -0.1750 -0.2323 12457TIP3 H1 2476 9.262 0.719 9.726 -1.4104 -0.3777 -0.6876 12457TIP3 H2 2477 9.305 0.628 9.612 -1.9526 -0.3180 -0.9439 12458TIP3 OH2 2478 5.086 3.974 4.980 -0.2418 -0.1832 0.0970 12458TIP3 H1 2479 5.016 3.966 5.045 0.1398 0.4714 0.6119 12458TIP3 H2 2480 5.132 4.055 5.005 0.9220 -0.7940 0.0055 12459TIP3 OH2 2481 4.397 0.058 9.611 0.0513 0.5482 0.2090 12459TIP3 H1 2482 4.343 12.242 9.599 0.0184 0.7321 -0.9511 12459TIP3 H2 2483 4.486 0.029 9.587 -0.0399 0.9710 -0.6895 12460TIP3 OH2 2484 8.117 2.121 3.454 -0.3640 0.2628 -0.1348 12460TIP3 H1 2485 8.194 2.066 3.451 -1.6553 -1.7516 1.1540 12460TIP3 H2 2486 8.109 2.158 3.366 0.9671 -1.0215 -0.8196 12461TIP3 OH2 2487 5.007 6.433 0.037 -0.1951 -0.0660 0.0725 12461TIP3 H1 2488 5.094 6.438 14.230 -0.2252 -0.5126 -0.0550 12461TIP3 H2 2489 4.959 6.373 14.214 -1.0763 1.3456 -0.7649 12462TIP3 OH2 2490 5.344 4.493 13.098 -0.2673 0.1771 -0.2514 12462TIP3 H1 2491 5.364 4.556 13.167 0.3284 0.7268 -0.9071 12462TIP3 H2 2492 5.329 4.547 13.020 -2.0304 -0.3640 -0.3210 12463TIP3 OH2 2493 10.389 5.591 10.210 0.4929 -0.0200 0.1622 12463TIP3 H1 2494 10.446 5.647 10.262 0.9622 -1.0650 0.8028 12463TIP3 H2 2495 10.306 5.590 10.258 0.2220 0.7353 -0.2673 12464TIP3 OH2 2496 7.148 11.282 9.206 0.2658 -0.1042 0.4675 12464TIP3 H1 2497 7.085 11.250 9.141 0.1224 0.4084 0.3517 12464TIP3 H2 2498 7.153 11.212 9.271 1.0450 -1.0130 -0.5164 12465TIP3 OH2 2499 2.030 12.094 4.434 0.5083 -0.0484 -0.3015 12465TIP3 H1 2500 1.976 12.149 4.378 -0.7395 -1.3002 -0.4188 12465TIP3 H2 2501 1.967 12.053 4.494 1.5451 -0.3732 0.6093 12466TIP3 OH2 2502 11.827 0.222 0.557 0.1323 0.2657 -0.6479 12466TIP3 H1 2503 11.886 0.247 0.486 0.0388 -0.4363 -0.9854 12466TIP3 H2 2504 11.749 0.275 0.543 -0.0441 -0.1604 -1.3208 12467TIP3 OH2 2505 10.572 0.457 1.049 -0.0759 0.3365 -0.5419 12467TIP3 H1 2506 10.502 0.516 1.020 -0.0354 1.0782 0.7830 12467TIP3 H2 2507 10.599 0.410 0.969 -0.3725 1.8270 -1.5536 12468TIP3 OH2 2508 3.809 2.605 3.278 0.4828 0.0688 -0.4687 12468TIP3 H1 2509 3.779 2.551 3.205 1.4562 1.8716 -2.2904 12468TIP3 H2 2510 3.811 2.545 3.353 -1.6929 -1.5448 -1.6106 12469TIP3 OH2 2511 6.528 1.512 12.788 0.2900 0.1621 0.2624 12469TIP3 H1 2512 6.581 1.528 12.865 1.2521 -1.4509 -0.0153 12469TIP3 H2 2513 6.471 1.439 12.813 0.1878 0.0206 -0.3621 12470TIP3 OH2 2514 11.824 3.505 2.366 0.1993 0.0551 0.2062 12470TIP3 H1 2515 11.818 3.597 2.394 -0.0385 -0.2246 1.1135 12470TIP3 H2 2516 11.852 3.458 2.445 0.4140 -0.6441 -0.2736 12471TIP3 OH2 2517 0.019 10.395 1.847 0.4875 0.0957 -0.4183 12471TIP3 H1 2518 12.233 10.336 1.906 -0.1541 -1.2830 -2.2330 12471TIP3 H2 2519 12.218 10.466 1.830 0.2729 -0.0612 -0.2911 12472TIP3 OH2 2520 11.314 7.612 12.009 0.0613 -0.2179 0.0146 12472TIP3 H1 2521 11.263 7.670 12.065 0.6998 -0.8879 1.3283 12472TIP3 H2 2522 11.279 7.525 12.026 0.2628 -0.4330 -0.6456 12473TIP3 OH2 2523 7.390 2.899 13.254 -0.5205 0.2371 -0.0975 12473TIP3 H1 2524 7.340 2.901 13.336 1.2947 -0.9932 1.1209 12473TIP3 H2 2525 7.410 2.991 13.236 0.9567 0.4305 2.1386 12474TIP3 OH2 2526 1.930 4.025 9.659 -0.4118 0.0767 -0.0933 12474TIP3 H1 2527 2.019 3.990 9.651 0.8270 3.0825 -1.0851 12474TIP3 H2 2528 1.875 3.948 9.673 1.8770 -2.3769 -2.9905 12475TIP3 OH2 2529 0.567 4.661 0.380 0.4223 0.6184 -0.6562 12475TIP3 H1 2530 0.508 4.603 0.331 -2.2385 3.0928 -0.6820 12475TIP3 H2 2531 0.579 4.736 0.322 0.8619 1.6426 0.7162 12476TIP3 OH2 2532 0.122 6.573 2.035 -0.0760 -0.0029 0.0992 12476TIP3 H1 2533 0.182 6.576 2.109 -1.5951 0.8579 1.3739 12476TIP3 H2 2534 0.059 6.504 2.058 -0.2563 -0.0972 -0.6503 12477TIP3 OH2 2535 8.942 2.990 11.988 -0.3797 0.2274 0.6534 12477TIP3 H1 2536 8.950 2.954 11.899 -2.3318 4.1022 -1.3568 12477TIP3 H2 2537 8.848 2.985 12.006 0.0839 -1.3097 3.0049 12478TIP3 OH2 2538 8.126 4.912 0.107 -0.4165 0.1737 -0.0181 12478TIP3 H1 2539 8.139 4.877 0.195 -0.9684 1.3444 0.5619 12478TIP3 H2 2540 8.169 4.998 0.108 1.4545 -0.6756 -1.5901 12479TIP3 OH2 2541 11.732 5.518 10.076 -0.0822 -0.4884 0.2006 12479TIP3 H1 2542 11.689 5.432 10.076 -1.3478 0.1149 -0.0244 12479TIP3 H2 2543 11.706 5.558 10.160 -1.7156 0.6859 -0.7959 12480TIP3 OH2 2544 1.044 7.501 11.730 0.1548 0.6207 0.7149 12480TIP3 H1 2545 1.084 7.420 11.698 0.1959 1.0906 -0.4490 12480TIP3 H2 2546 0.976 7.522 11.667 -0.3260 1.1338 1.3849 12481TIP3 OH2 2547 11.798 9.776 8.629 -0.5196 0.3727 0.2654 12481TIP3 H1 2548 11.791 9.863 8.588 0.3173 0.6673 0.7239 12481TIP3 H2 2549 11.855 9.726 8.570 -0.8181 0.2030 0.1189 12482TIP3 OH2 2550 11.707 6.705 4.361 0.1021 1.3747 0.4763 12482TIP3 H1 2551 11.802 6.702 4.349 -0.1010 -2.2248 -1.4307 12482TIP3 H2 2552 11.689 6.643 4.431 -1.0024 -0.9781 -1.7387 12483TIP3 OH2 2553 10.783 2.424 1.700 0.0048 -0.3316 -0.2118 12483TIP3 H1 2554 10.743 2.411 1.786 1.3067 -0.8324 0.3480 12483TIP3 H2 2555 10.817 2.514 1.702 -0.3648 -0.1877 -0.3762 12484TIP3 OH2 2556 1.265 9.131 0.661 -0.1017 -0.4514 -0.1062 12484TIP3 H1 2557 1.289 9.044 0.630 -0.2965 -1.3117 2.0053 12484TIP3 H2 2558 1.331 9.189 0.623 2.4312 -2.0740 1.5047 12485TIP3 OH2 2559 0.388 9.712 13.638 -0.0282 -0.1363 0.0309 12485TIP3 H1 2560 0.399 9.617 13.634 -0.8812 -0.2774 0.8320 12485TIP3 H2 2561 0.461 9.746 13.585 0.8599 -1.1957 0.5158 12486TIP3 OH2 2562 1.643 5.780 3.266 -0.0118 0.6629 -0.1183 12486TIP3 H1 2563 1.691 5.714 3.316 0.1370 0.7915 -0.0894 12486TIP3 H2 2564 1.705 5.853 3.258 0.8002 -0.1940 -2.4212 12487TIP3 OH2 2565 8.744 4.355 13.832 -0.4243 -0.4135 0.4164 12487TIP3 H1 2566 8.804 4.281 13.834 0.4437 0.2952 1.0120 12487TIP3 H2 2567 8.711 4.357 13.742 0.2242 -0.9699 0.1627 12488TIP3 OH2 2568 9.785 0.298 10.677 -0.5238 -0.0024 -0.1691 12488TIP3 H1 2569 9.811 0.278 10.587 0.1372 -0.9489 0.2136 12488TIP3 H2 2570 9.837 0.238 10.731 -0.9262 0.5331 0.8459 12489TIP3 OH2 2571 8.880 1.020 11.164 0.3431 -0.4983 -0.3364 12489TIP3 H1 2572 8.827 0.970 11.226 0.9906 1.1058 1.6226 12489TIP3 H2 2573 8.857 1.111 11.180 0.0183 -0.0239 -3.0120 12490TIP3 OH2 2574 5.539 10.295 0.517 0.0493 -0.0016 0.0969 12490TIP3 H1 2575 5.529 10.219 0.460 0.6388 -0.3057 0.3882 12490TIP3 H2 2576 5.500 10.367 0.468 -0.3387 -0.4555 -0.2629 12491TIP3 OH2 2577 3.152 8.404 4.707 0.4760 0.6673 0.3163 12491TIP3 H1 2578 3.105 8.346 4.766 0.9084 1.2977 1.3044 12491TIP3 H2 2579 3.185 8.346 4.638 1.6730 -0.4455 1.7525 12492TIP3 OH2 2580 6.868 3.097 3.664 -0.6096 -0.4363 -0.0647 12492TIP3 H1 2581 6.817 3.031 3.617 0.6031 -0.2172 -1.7736 12492TIP3 H2 2582 6.865 3.069 3.755 -1.2461 -2.0959 -0.5626 12493TIP3 OH2 2583 1.658 4.565 11.064 0.4138 0.0922 0.1649 12493TIP3 H1 2584 1.742 4.604 11.085 0.5678 0.2496 -0.7010 12493TIP3 H2 2585 1.653 4.569 10.968 -0.7725 0.4966 0.2307 12494TIP3 OH2 2586 3.687 6.316 13.237 0.0427 0.0877 0.4624 12494TIP3 H1 2587 3.609 6.277 13.197 0.8091 -0.3493 -0.6755 12494TIP3 H2 2588 3.749 6.325 13.164 0.3038 2.4252 0.9062 12495TIP3 OH2 2589 10.235 9.683 1.470 0.0362 -0.0315 -0.5106 12495TIP3 H1 2590 10.230 9.667 1.376 0.5036 0.2161 -0.5803 12495TIP3 H2 2591 10.148 9.714 1.494 -0.1519 -0.3195 -0.8179 12496TIP3 OH2 2592 7.521 0.997 1.042 -0.0105 0.0434 -0.0653 12496TIP3 H1 2593 7.458 0.989 1.114 1.0046 0.9007 0.9502 12496TIP3 H2 2594 7.592 0.938 1.067 -0.0416 -0.3269 -0.8248 12497TIP3 OH2 2595 1.490 5.771 12.008 -0.2625 -0.5610 0.0450 12497TIP3 H1 2596 1.472 5.830 11.935 -2.5603 -1.5896 -0.2930 12497TIP3 H2 2597 1.467 5.822 12.086 -0.9105 -0.5251 -0.1620 12498TIP3 OH2 2598 0.440 10.469 12.497 -0.1037 -0.2856 -0.5278 12498TIP3 H1 2599 0.411 10.480 12.588 2.0994 -0.7540 0.2815 12498TIP3 H2 2600 0.359 10.472 12.446 -1.3615 0.4031 1.3972 12499TIP3 OH2 2601 4.186 5.384 1.996 0.4776 0.3311 0.6724 12499TIP3 H1 2602 4.187 5.412 2.087 -0.4670 1.7126 0.2888 12499TIP3 H2 2603 4.099 5.347 1.983 0.8593 -0.5282 0.5082 12500TIP3 OH2 2604 11.700 1.034 2.578 0.0301 -0.7366 0.3765 12500TIP3 H1 2605 11.653 1.116 2.563 -0.2160 -0.6385 1.5669 12500TIP3 H2 2606 11.648 0.967 2.533 -2.2735 -0.9029 3.0235 12501TIP3 OH2 2607 5.088 10.134 2.680 -0.1068 -0.0790 0.4910 12501TIP3 H1 2608 5.009 10.148 2.628 0.4252 -1.3748 -0.7547 12501TIP3 H2 2609 5.102 10.216 2.725 -2.1680 0.1838 0.7559 12502TIP3 OH2 2610 1.477 11.100 2.970 0.3083 -0.0229 -0.4653 12502TIP3 H1 2611 1.534 11.027 2.946 -0.3636 -0.8963 0.5063 12502TIP3 H2 2612 1.529 11.152 3.032 0.3905 -0.3053 -0.2957 12503TIP3 OH2 2613 0.072 5.684 10.693 0.1345 -0.1733 -0.1967 12503TIP3 H1 2614 0.093 5.633 10.771 0.7566 2.5066 1.5355 12503TIP3 H2 2615 0.155 5.691 10.646 0.4668 0.6662 0.4929 12504TIP3 OH2 2616 11.273 3.988 11.594 -0.0294 0.1858 0.0568 12504TIP3 H1 2617 11.246 4.080 11.594 1.6214 0.7107 1.0708 12504TIP3 H2 2618 11.250 3.956 11.507 -0.9055 1.4642 -0.2111 12505TIP3 OH2 2619 7.747 10.703 11.237 0.4109 -0.6576 -0.5800 12505TIP3 H1 2620 7.835 10.678 11.266 0.1761 -0.3741 0.4003 12505TIP3 H2 2621 7.707 10.620 11.209 0.0931 -1.2308 1.4239 12506TIP3 OH2 2622 5.293 1.769 12.841 -0.4017 0.7373 0.2952 12506TIP3 H1 2623 5.339 1.805 12.917 -0.0604 -0.1715 0.5327 12506TIP3 H2 2624 5.202 1.759 12.869 -0.4820 1.3235 0.2531 12507TIP3 OH2 2625 1.974 10.695 4.747 0.2785 -0.2211 0.2887 12507TIP3 H1 2626 1.951 10.604 4.734 0.8684 -0.2351 -0.6913 12507TIP3 H2 2627 2.050 10.710 4.691 -1.2857 1.5150 -1.5142 12508TIP3 OH2 2628 5.078 7.024 1.064 -0.2240 0.3861 0.5689 12508TIP3 H1 2629 5.049 6.940 1.027 -0.7284 0.4755 0.7570 12508TIP3 H2 2630 5.081 7.082 0.988 -1.0372 0.5071 0.6135 12509TIP3 OH2 2631 9.032 1.322 3.528 0.2210 0.0703 -0.0004 12509TIP3 H1 2632 9.107 1.274 3.495 0.7608 1.3803 -0.7629 12509TIP3 H2 2633 8.987 1.354 3.450 1.0596 2.5449 0.4443 12510TIP3 OH2 2634 7.091 9.769 10.287 -0.6897 0.2826 0.3206 12510TIP3 H1 2635 7.145 9.711 10.341 0.4491 0.6740 -0.3669 12510TIP3 H2 2636 7.026 9.711 10.247 0.0719 -0.4179 0.0892 12511TIP3 OH2 2637 7.431 5.389 0.088 -0.2417 0.1478 0.8428 12511TIP3 H1 2638 7.387 5.454 0.034 0.5721 -0.2602 -0.3344 12511TIP3 H2 2639 7.362 5.324 0.106 -0.4937 0.2265 0.1949 12512TIP3 OH2 2640 10.887 0.076 14.062 -0.3392 0.4889 -0.2143 12512TIP3 H1 2641 10.975 0.094 14.029 -0.1943 -0.7689 -0.5556 12512TIP3 H2 2642 10.895 0.087 14.157 0.0620 0.8474 -0.2833 12513TIP3 OH2 2643 10.072 3.275 4.866 1.0346 -0.0690 -0.5369 12513TIP3 H1 2644 10.001 3.334 4.890 0.3180 -1.3967 0.8033 12513TIP3 H2 2645 10.038 3.225 4.792 -0.4994 -2.3394 1.5185 12514TIP3 OH2 2646 9.416 10.891 14.000 0.7686 -0.3558 0.1502 12514TIP3 H1 2647 9.410 10.811 13.948 -0.4734 -1.0035 1.2372 12514TIP3 H2 2648 9.495 10.935 13.967 1.5248 -2.0504 -0.4095 12515TIP3 OH2 2649 8.765 4.877 1.763 -0.0232 -0.7553 0.0082 12515TIP3 H1 2650 8.814 4.946 1.719 -2.1663 0.7884 -0.1467 12515TIP3 H2 2651 8.763 4.805 1.700 0.0582 0.0310 -0.9174 12516TIP3 OH2 2652 2.804 1.823 11.383 0.1634 -0.1286 0.1483 12516TIP3 H1 2653 2.876 1.760 11.391 0.5940 0.3898 0.4941 12516TIP3 H2 2654 2.725 1.771 11.391 0.5142 -0.6269 0.4452 12517TIP3 OH2 2655 2.547 2.447 9.724 1.3689 -0.0117 -0.1006 12517TIP3 H1 2656 2.593 2.500 9.660 -0.5253 1.6600 -0.1604 12517TIP3 H2 2657 2.501 2.381 9.673 1.0238 0.4163 -0.3464 12518TIP3 OH2 2658 7.214 6.450 13.992 0.3479 -0.1136 -0.7149 12518TIP3 H1 2659 7.174 6.470 13.907 -3.2936 3.4326 1.5035 12518TIP3 H2 2660 7.299 6.494 13.990 -0.3766 1.3063 -1.9897 12519TIP3 OH2 2661 9.316 12.202 12.594 0.0783 0.1569 -0.3463 12519TIP3 H1 2662 9.374 12.192 12.519 -1.2678 0.6965 -1.5183 12519TIP3 H2 2663 9.356 0.009 12.647 0.5435 0.5027 -1.1202 12520TIP3 OH2 2664 9.916 1.349 2.314 -0.3340 -0.1444 0.0029 12520TIP3 H1 2665 9.995 1.307 2.350 -0.1542 0.2217 0.0463 12520TIP3 H2 2666 9.941 1.373 2.225 -0.5321 -0.3894 -0.1170 12521TIP3 OH2 2667 0.984 11.805 3.370 -0.7726 -0.5494 -0.1253 12521TIP3 H1 2668 1.038 11.728 3.353 -1.4857 -0.5984 -2.5228 12521TIP3 H2 2669 0.894 11.773 3.372 -0.9227 -0.1344 1.5754 12522TIP3 OH2 2670 4.077 3.201 12.920 0.3678 0.2880 0.4991 12522TIP3 H1 2671 4.155 3.206 12.975 0.5006 -1.5887 0.5285 12522TIP3 H2 2672 4.110 3.172 12.835 0.1266 2.8381 -0.5593 12523TIP3 OH2 2673 9.574 6.116 9.962 0.0381 0.1130 -0.4360 12523TIP3 H1 2674 9.567 6.191 9.903 -0.6101 0.7952 0.4799 12523TIP3 H2 2675 9.664 6.121 9.995 0.1551 0.1890 -0.7536 12524TIP3 OH2 2676 5.617 1.234 12.953 0.2841 0.5755 0.4430 12524TIP3 H1 2677 5.695 1.287 12.969 0.5215 0.1005 0.8869 12524TIP3 H2 2678 5.584 1.265 12.868 1.1809 0.5068 0.0559 12525TIP3 OH2 2679 5.586 9.624 13.236 -0.2487 -0.4434 0.0523 12525TIP3 H1 2680 5.673 9.632 13.198 0.2597 -1.9845 0.7927 12525TIP3 H2 2681 5.540 9.703 13.209 1.5019 0.5903 -0.0328 12526TIP3 OH2 2682 12.064 7.620 9.254 -0.1956 0.1885 0.0329 12526TIP3 H1 2683 12.068 7.706 9.211 -2.3676 0.6709 0.6668 12526TIP3 H2 2684 12.073 7.557 9.182 -0.8154 0.9720 -0.7558 12527TIP3 OH2 2685 1.681 3.427 2.075 0.6397 0.1746 0.6533 12527TIP3 H1 2686 1.660 3.334 2.062 1.4628 -0.0236 0.7147 12527TIP3 H2 2687 1.776 3.429 2.086 0.6018 1.0034 0.8773 12528TIP3 OH2 2688 10.210 10.730 11.136 0.3309 0.2667 0.2768 12528TIP3 H1 2689 10.214 10.822 11.162 -1.1329 -0.1764 2.2990 12528TIP3 H2 2690 10.117 10.710 11.130 0.6217 -1.0393 -0.4106 12529TIP3 OH2 2691 5.092 8.401 3.290 0.1129 -0.5273 0.1259 12529TIP3 H1 2692 5.028 8.336 3.262 0.8461 -0.9305 -0.6937 12529TIP3 H2 2693 5.170 8.350 3.313 -0.0574 -0.0997 1.7294 12530TIP3 OH2 2694 11.676 7.411 13.531 -0.1431 0.1087 0.1485 12530TIP3 H1 2695 11.764 7.404 13.495 -0.5325 0.6042 -0.9419 12530TIP3 H2 2696 11.677 7.493 13.581 -0.1064 0.3771 -0.2789 12531TIP3 OH2 2697 2.035 10.470 2.056 0.2821 0.1529 -0.2554 12531TIP3 H1 2698 2.127 10.448 2.072 0.1363 -0.6914 -0.5087 12531TIP3 H2 2699 2.035 10.519 1.975 0.6138 1.0622 0.2828 12532TIP3 OH2 2700 1.969 9.683 12.025 -0.4754 -0.0843 0.2248 12532TIP3 H1 2701 2.046 9.715 12.072 -0.7306 1.7478 -0.5377 12532TIP3 H2 2702 1.919 9.635 12.091 -0.4220 1.7119 1.6486 12533TIP3 OH2 2703 11.629 8.189 4.177 -0.0140 0.1025 -0.3536 12533TIP3 H1 2704 11.548 8.240 4.177 1.3552 2.4368 -0.1261 12533TIP3 H2 2705 11.695 8.250 4.145 1.8601 -1.3804 0.5085 12534TIP3 OH2 2706 5.248 5.833 2.187 -0.1302 0.0296 0.4880 12534TIP3 H1 2707 5.277 5.832 2.278 0.6340 -3.8001 0.3619 12534TIP3 H2 2708 5.153 5.823 2.192 -0.1502 0.3941 0.8671 12535TIP3 OH2 2709 3.821 12.215 10.138 0.1992 -0.0093 -0.1876 12535TIP3 H1 2710 3.844 0.040 10.105 -1.1281 0.4485 0.0314 12535TIP3 H2 2711 3.899 12.187 10.187 1.1961 0.4136 -1.4572 12536TIP3 OH2 2712 1.913 8.476 2.041 0.5925 0.5322 -0.0690 12536TIP3 H1 2713 1.946 8.491 1.952 1.3833 -0.3830 0.0525 12536TIP3 H2 2714 1.989 8.443 2.089 -0.3032 -0.9289 0.4047 12537TIP3 OH2 2715 3.624 0.675 4.417 -0.1667 0.1529 0.3737 12537TIP3 H1 2716 3.633 0.765 4.447 0.7482 0.1865 0.0281 12537TIP3 H2 2717 3.583 0.683 4.331 4.1293 0.6795 -1.9209 12538TIP3 OH2 2718 0.854 6.057 4.735 -0.3127 -0.2140 -0.0827 12538TIP3 H1 2719 0.857 6.135 4.790 -1.8007 -0.9634 1.1299 12538TIP3 H2 2720 0.896 6.084 4.653 1.4388 1.0994 1.1777 12539TIP3 OH2 2721 5.285 7.287 4.646 0.0528 1.1356 -0.1849 12539TIP3 H1 2722 5.199 7.260 4.614 -0.2072 -1.6856 2.4970 12539TIP3 H2 2723 5.347 7.238 4.593 -0.3020 -1.6596 1.7767 12540TIP3 OH2 2724 0.674 9.461 0.883 -0.3973 0.5818 -0.3844 12540TIP3 H1 2725 0.743 9.397 0.869 -1.1047 -1.1705 3.0931 12540TIP3 H2 2726 0.603 9.432 0.827 -0.1583 -0.8390 0.0008 12541TIP3 OH2 2727 10.212 10.673 2.284 0.3057 0.0003 0.2266 12541TIP3 H1 2728 10.274 10.617 2.238 0.7947 1.7090 -1.3301 12541TIP3 H2 2729 10.131 10.665 2.235 0.9894 2.2929 -1.4954 12542TIP3 OH2 2730 3.614 7.120 9.590 -0.1848 0.2618 -0.5074 12542TIP3 H1 2731 3.580 7.151 9.506 0.9563 0.3455 -0.9481 12542TIP3 H2 2732 3.659 7.038 9.570 0.6372 0.6006 -0.0895 12543TIP3 OH2 2733 8.948 8.983 1.804 -0.5714 -0.5198 -0.2563 12543TIP3 H1 2734 9.032 8.992 1.849 -0.2698 0.2580 -0.9549 12543TIP3 H2 2735 8.966 9.008 1.714 -1.3586 -1.2482 -0.6276 12544TIP3 OH2 2736 3.403 2.397 12.197 -0.1537 0.0189 0.1345 12544TIP3 H1 2737 3.435 2.374 12.284 0.5188 0.8211 0.1068 12544TIP3 H2 2738 3.398 2.313 12.151 -0.4922 -0.4079 0.9282 12545TIP3 OH2 2739 7.211 4.467 2.613 0.6471 -0.4666 -0.2949 12545TIP3 H1 2740 7.127 4.461 2.658 0.4440 1.2823 -0.3943 12545TIP3 H2 2741 7.270 4.506 2.678 1.0604 -0.5049 -0.6405 12546TIP3 OH2 2742 1.034 5.411 1.977 -0.4163 0.2129 -0.0369 12546TIP3 H1 2743 1.118 5.444 1.946 0.0191 -0.6377 0.2103 12546TIP3 H2 2744 0.990 5.488 2.014 0.8300 0.4269 1.0696 12547TIP3 OH2 2745 10.877 1.287 4.711 0.4304 0.4433 0.4199 12547TIP3 H1 2746 10.901 1.377 4.733 1.4476 0.5021 -0.8191 12547TIP3 H2 2747 10.784 1.292 4.688 0.8415 1.5283 -1.2179 12548TIP3 OH2 2748 5.988 6.856 13.759 -0.5303 -0.5491 -0.5720 12548TIP3 H1 2749 6.045 6.921 13.718 -1.1964 -0.8166 -1.9791 12548TIP3 H2 2750 6.048 6.797 13.804 0.3222 -0.7550 -1.9162 12549TIP3 OH2 2751 3.332 10.944 3.927 0.6809 0.7430 0.0001 12549TIP3 H1 2752 3.341 10.987 4.012 2.6594 -0.5350 0.4854 12549TIP3 H2 2753 3.414 10.964 3.881 0.9144 -1.0133 -0.4231 12550TIP3 OH2 2754 11.107 12.081 1.295 0.3053 0.2589 0.2821 12550TIP3 H1 2755 11.070 12.001 1.333 -0.0039 0.4031 0.2876 12550TIP3 H2 2756 11.197 12.083 1.327 1.1799 -1.4496 -1.7927 12551TIP3 OH2 2757 1.132 6.414 4.761 0.1516 -0.1035 0.5219 12551TIP3 H1 2758 1.180 6.354 4.819 -0.2853 0.6954 1.7621 12551TIP3 H2 2759 1.055 6.440 4.813 0.1902 1.3009 -0.0971 12552TIP3 OH2 2760 10.088 2.407 14.173 -0.1371 -0.0158 -0.1990 12552TIP3 H1 2761 10.109 2.500 14.165 0.0402 -0.1136 -0.9997 12552TIP3 H2 2762 10.004 2.398 14.128 -0.3662 -0.1690 0.2603 12553TIP3 OH2 2763 10.422 7.733 3.900 -0.4459 -0.2788 -0.2324 12553TIP3 H1 2764 10.397 7.641 3.892 -1.0723 -0.1421 0.1032 12553TIP3 H2 2765 10.442 7.760 3.811 1.3610 -1.1807 -0.1452 12554TIP3 OH2 2766 11.774 3.200 0.490 -0.3582 -0.6038 -0.6920 12554TIP3 H1 2767 11.769 3.295 0.499 0.8430 -0.5863 0.1364 12554TIP3 H2 2768 11.701 3.177 0.433 0.2950 0.9960 -2.2968 12555TIP3 OH2 2769 10.112 5.286 11.468 -0.6555 -0.4610 -0.3692 12555TIP3 H1 2770 10.104 5.324 11.380 0.8231 -0.2304 -0.4399 12555TIP3 H2 2771 10.198 5.317 11.499 -0.4398 -1.8664 0.5000 12556TIP3 OH2 2772 6.496 1.760 0.364 -0.0917 0.0037 -0.5345 12556TIP3 H1 2773 6.546 1.699 0.418 -0.7235 -0.6162 -0.6397 12556TIP3 H2 2774 6.463 1.825 0.425 1.0173 0.5531 -0.4920 12557TIP3 OH2 2775 0.220 8.175 1.318 0.2738 0.1099 0.5686 12557TIP3 H1 2776 0.159 8.153 1.247 -0.1620 2.4301 0.1551 12557TIP3 H2 2777 0.305 8.185 1.275 0.0583 1.2679 0.3939 12558TIP3 OH2 2778 2.141 8.685 3.652 -0.1280 0.7587 0.2318 12558TIP3 H1 2779 2.056 8.720 3.681 -0.8709 -0.4328 -0.4331 12558TIP3 H2 2780 2.163 8.618 3.717 -0.8974 -0.6158 -0.8639 12559TIP3 OH2 2781 9.859 0.422 2.781 -0.1628 0.0795 -0.0684 12559TIP3 H1 2782 9.778 0.375 2.761 -0.3031 1.0272 -2.0368 12559TIP3 H2 2783 9.929 0.364 2.749 -0.0786 -0.4964 1.1270 12560TIP3 OH2 2784 5.980 4.472 3.037 -0.1676 -0.9559 0.9828 12560TIP3 H1 2785 6.011 4.384 3.017 2.1216 -0.0814 0.4001 12560TIP3 H2 2786 6.040 4.530 2.991 -1.2896 0.9370 1.7841 12561TIP3 OH2 2787 10.877 8.667 2.293 -0.1368 -1.0433 0.1828 12561TIP3 H1 2788 10.840 8.626 2.371 1.7940 -1.1341 1.1193 12561TIP3 H2 2789 10.849 8.758 2.298 -0.0642 -1.0558 0.9825 12562TIP3 OH2 2790 5.166 4.313 3.856 -0.1647 0.0773 0.2719 12562TIP3 H1 2791 5.139 4.222 3.842 -1.7565 0.4328 0.8471 12562TIP3 H2 2792 5.226 4.331 3.783 -0.0588 -1.3326 -0.0220 12563TIP3 OH2 2793 7.669 10.727 4.297 0.6341 -0.6221 -0.2584 12563TIP3 H1 2794 7.645 10.726 4.205 0.9872 0.3999 -0.3812 12563TIP3 H2 2795 7.688 10.819 4.315 0.9032 -0.8645 0.7460 12564TIP3 OH2 2796 5.751 1.316 2.593 0.2282 0.6279 0.3862 12564TIP3 H1 2797 5.777 1.295 2.683 -0.8720 -0.5218 0.4643 12564TIP3 H2 2798 5.746 1.231 2.550 -2.3753 0.8462 0.1217 12565TIP3 OH2 2799 5.344 4.296 4.059 -0.3792 0.2861 0.1319 12565TIP3 H1 2800 5.279 4.301 3.989 0.3050 -0.7068 -0.6020 12565TIP3 H2 2801 5.391 4.214 4.043 0.7926 0.7808 0.8768 12566TIP3 OH2 2802 4.062 9.128 1.230 -0.0885 0.1085 0.5627 12566TIP3 H1 2803 4.144 9.102 1.273 0.6788 -0.0434 -0.9298 12566TIP3 H2 2804 4.022 9.046 1.202 2.0075 0.2127 -3.5537 12567TIP3 OH2 2805 3.454 10.401 4.265 0.6278 -0.2438 -0.0255 12567TIP3 H1 2806 3.418 10.315 4.283 -0.4800 0.1339 -0.3593 12567TIP3 H2 2807 3.444 10.449 4.347 -1.4094 0.4441 -0.6110 12568TIP3 OH2 2808 1.961 8.807 11.011 -0.2510 -0.3020 -0.1841 12568TIP3 H1 2809 1.886 8.863 11.029 0.3621 0.4536 0.0796 12568TIP3 H2 2810 2.037 8.859 11.039 0.6061 0.0167 -2.8597 12569TIP3 OH2 2811 0.206 4.145 4.972 -0.3758 -0.1958 -1.3216 12569TIP3 H1 2812 0.180 4.106 5.056 -1.4709 0.5803 -1.2726 12569TIP3 H2 2813 0.177 4.236 4.978 2.6656 0.8829 -1.1790 12570TIP3 OH2 2814 10.695 11.299 5.421 -0.8622 0.1429 -0.2365 12570TIP3 H1 2815 10.769 11.292 5.481 0.0842 -0.7975 -1.4519 12570TIP3 H2 2816 10.627 11.345 5.471 -0.0689 -0.4704 1.4889 12571TIP3 OH2 2817 0.069 7.108 10.147 -0.2259 0.1565 -0.9137 12571TIP3 H1 2818 12.253 7.067 10.186 -0.4737 0.5889 -0.9497 12571TIP3 H2 2819 0.038 7.144 10.064 -0.1886 1.0528 -0.5545 12572TIP3 OH2 2820 2.444 1.104 0.060 0.0035 0.0790 0.0801 12572TIP3 H1 2821 2.502 1.066 0.127 0.5462 0.9543 0.1247 12572TIP3 H2 2822 2.434 1.034 14.228 -0.0212 -0.5673 0.7613 12573TIP3 OH2 2823 5.181 6.927 8.949 -0.0675 -0.0378 -0.1568 12573TIP3 H1 2824 5.246 6.956 8.885 -0.3925 0.1104 -0.4202 12573TIP3 H2 2825 5.168 7.003 9.006 -0.9504 0.3611 -0.8730 12574TIP3 OH2 2826 5.481 8.056 9.351 -0.8083 0.3383 0.3528 12574TIP3 H1 2827 5.433 8.030 9.273 -1.6191 -0.9329 1.2307 12574TIP3 H2 2828 5.416 8.052 9.421 0.0641 0.7728 1.2024 12575TIP3 OH2 2829 1.322 0.732 2.175 -0.3015 -0.1191 0.2094 12575TIP3 H1 2830 1.242 0.687 2.202 0.3872 -0.8229 1.1533 12575TIP3 H2 2831 1.389 0.701 2.236 0.7353 0.3243 -0.6598 12576TIP3 OH2 2832 2.932 3.578 0.968 -0.1301 -0.1478 -0.1269 12576TIP3 H1 2833 2.879 3.519 1.022 -1.1281 0.3789 -0.5026 12576TIP3 H2 2834 3.009 3.596 1.021 1.0490 -3.0851 -0.6329 12577TIP3 OH2 2835 10.730 7.135 9.715 0.0044 -0.0725 -0.7594 12577TIP3 H1 2836 10.727 7.183 9.797 0.8412 -1.3580 0.0664 12577TIP3 H2 2837 10.666 7.178 9.659 0.0418 1.3762 0.2577 12578TIP3 OH2 2838 8.629 10.265 13.287 0.6876 -0.6951 0.2764 12578TIP3 H1 2839 8.636 10.324 13.212 0.3293 -0.2404 0.5927 12578TIP3 H2 2840 8.600 10.181 13.250 0.0627 -0.3420 -0.0389 12579TIP3 OH2 2841 8.447 2.144 13.890 -0.2792 -0.1825 0.0308 12579TIP3 H1 2842 8.500 2.222 13.905 -1.0792 0.7973 -1.8315 12579TIP3 H2 2843 8.446 2.134 13.795 -2.5589 -0.7206 0.0361 12580TIP3 OH2 2844 7.884 11.577 3.279 -0.2578 0.0475 0.0990 12580TIP3 H1 2845 7.809 11.552 3.225 -1.3598 -3.8240 2.9911 12580TIP3 H2 2846 7.944 11.503 3.272 2.1796 1.9059 -0.0284 12581TIP3 OH2 2847 7.796 5.491 8.673 -0.0698 -0.3929 0.2394 12581TIP3 H1 2848 7.722 5.429 8.676 0.0048 -0.4538 1.8571 12581TIP3 H2 2849 7.869 5.442 8.711 -0.0565 0.7170 1.7260 12582TIP3 OH2 2850 5.411 11.961 10.077 -0.1854 0.8132 -0.2274 12582TIP3 H1 2851 5.392 11.972 10.170 -3.8970 0.2694 -0.7608 12582TIP3 H2 2852 5.358 11.885 10.051 0.6719 1.0049 -2.8278 12583TIP3 OH2 2853 6.399 1.770 1.670 0.4541 -0.6288 -0.5839 12583TIP3 H1 2854 6.489 1.745 1.689 0.4335 -1.5918 -1.6961 12583TIP3 H2 2855 6.405 1.860 1.637 1.2909 -1.4323 -2.7801 12584TIP3 OH2 2856 11.987 0.036 12.002 0.0424 0.1469 0.1198 12584TIP3 H1 2857 12.044 0.112 12.012 -0.2186 0.4801 -0.8155 12584TIP3 H2 2858 12.003 0.006 11.913 0.6978 -1.3704 0.7301 12585TIP3 OH2 2859 9.293 9.271 12.830 -0.1266 -0.4263 -0.3429 12585TIP3 H1 2860 9.256 9.354 12.862 -0.4039 -0.2720 -1.0485 12585TIP3 H2 2861 9.386 9.290 12.815 0.0377 -0.5325 0.4510 12586TIP3 OH2 2862 8.984 5.081 0.497 -0.3586 -0.3622 0.0218 12586TIP3 H1 2863 9.045 5.045 0.433 0.1279 0.1201 0.2039 12586TIP3 H2 2864 9.018 5.052 0.582 0.6668 1.3946 0.2474 12587TIP3 OH2 2865 11.291 4.206 12.289 -0.3562 -0.2694 -0.0500 12587TIP3 H1 2866 11.250 4.191 12.374 1.8083 0.3338 1.1803 12587TIP3 H2 2867 11.228 4.173 12.226 -2.8436 0.9244 1.6678 12588TIP3 OH2 2868 6.901 9.182 4.923 0.3849 -0.5874 0.5622 12588TIP3 H1 2869 6.889 9.089 4.903 -1.1517 -0.0782 -1.1330 12588TIP3 H2 2870 6.996 9.196 4.916 0.3743 -1.3482 -2.8631 12589TIP3 OH2 2871 6.611 6.386 3.895 -0.4232 0.1477 -0.1582 12589TIP3 H1 2872 6.560 6.440 3.955 -0.4876 1.3645 -1.2662 12589TIP3 H2 2873 6.634 6.445 3.823 -0.7828 -1.3849 -1.5909 12590TIP3 OH2 2874 7.429 2.945 11.101 -0.0021 0.3645 -0.2892 12590TIP3 H1 2875 7.464 3.021 11.054 0.7914 -0.3527 -0.8899 12590TIP3 H2 2876 7.423 2.876 11.035 -1.1186 0.0132 0.1529 12591TIP3 OH2 2877 0.271 5.071 12.753 -0.0818 -0.1164 -0.2418 12591TIP3 H1 2878 0.281 4.987 12.708 6.7560 -0.0684 0.0915 12591TIP3 H2 2879 0.259 5.047 12.845 -0.2818 -0.6560 -0.4021 12592TIP3 OH2 2880 5.256 5.716 11.276 0.1928 0.5234 0.5069 12592TIP3 H1 2881 5.169 5.738 11.309 -0.7359 -2.2860 0.1954 12592TIP3 H2 2882 5.253 5.739 11.183 -1.9008 -3.3639 -0.6219 12593TIP3 OH2 2883 8.741 11.841 14.003 -0.5506 0.3078 -0.0599 12593TIP3 H1 2884 8.699 11.783 13.940 2.4629 -0.0773 -1.9028 12593TIP3 H2 2885 8.771 11.916 13.951 0.7323 0.6970 1.1843 12594TIP3 OH2 2886 2.080 6.294 13.527 -0.2063 0.1711 0.3000 12594TIP3 H1 2887 2.169 6.322 13.547 -0.4970 0.6058 1.0093 12594TIP3 H2 2888 2.089 6.238 13.450 0.6083 0.6774 0.0229 12595TIP3 OH2 2889 10.508 8.493 2.789 0.4030 -0.2328 -0.2215 12595TIP3 H1 2890 10.547 8.425 2.733 -0.7969 -0.4857 -0.7641 12595TIP3 H2 2891 10.526 8.575 2.744 1.8007 -0.1554 0.4021 12596TIP3 OH2 2892 12.118 11.078 3.648 0.1001 -0.4621 0.9145 12596TIP3 H1 2893 12.157 11.089 3.562 0.0187 -2.3099 0.6064 12596TIP3 H2 2894 12.025 11.094 3.635 0.1055 -0.6267 0.6790 12597TIP3 OH2 2895 1.878 11.585 13.801 -0.3259 -0.1988 0.2162 12597TIP3 H1 2896 1.798 11.616 13.843 0.1746 1.8650 -0.2260 12597TIP3 H2 2897 1.880 11.630 13.716 0.3936 -1.6484 -0.5772 12598TIP3 OH2 2898 0.266 6.021 2.731 0.4819 0.6144 0.5772 12598TIP3 H1 2899 0.172 6.039 2.734 0.6011 1.3575 0.1877 12598TIP3 H2 2900 0.301 6.063 2.810 0.1715 -1.8492 2.1332 12599TIP3 OH2 2901 11.476 10.522 12.100 -0.1566 -0.3234 0.1661 12599TIP3 H1 2902 11.537 10.513 12.173 1.3239 -0.6288 -1.0719 12599TIP3 H2 2903 11.451 10.432 12.078 -1.8971 -0.1701 1.2968 12600TIP3 OH2 2904 11.080 10.518 3.721 -0.3933 0.5385 0.1411 12600TIP3 H1 2905 11.157 10.469 3.750 -1.5202 -0.0404 2.3276 12600TIP3 H2 2906 11.005 10.467 3.753 -1.6745 1.8145 -0.6890 12601TIP3 OH2 2907 2.176 9.634 2.868 -0.2690 -0.3097 -0.0954 12601TIP3 H1 2908 2.251 9.679 2.828 0.8043 -0.5058 1.5645 12601TIP3 H2 2909 2.188 9.542 2.845 1.1075 -0.6313 1.6724 12602TIP3 OH2 2910 0.924 7.592 13.200 0.1206 0.4686 0.2307 12602TIP3 H1 2911 0.856 7.648 13.237 1.2152 0.5239 2.3115 12602TIP3 H2 2912 0.927 7.615 13.108 -0.8417 2.4021 0.6336 12603TIP3 OH2 2913 9.540 10.114 12.803 0.2044 -0.1420 0.4822 12603TIP3 H1 2914 9.628 10.150 12.799 0.1376 -0.0702 -2.7424 12603TIP3 H2 2915 9.552 10.025 12.837 1.5905 -0.2242 -0.1642 12604TIP3 OH2 2916 8.416 4.266 2.171 -0.0895 -0.6345 -0.4385 12604TIP3 H1 2917 8.398 4.180 2.135 0.6642 -0.7107 -0.6447 12604TIP3 H2 2918 8.501 4.257 2.215 -0.2278 -0.1217 -0.0547 12605TIP3 OH2 2919 5.646 6.904 2.403 0.2446 0.3804 -0.1744 12605TIP3 H1 2920 5.587 6.858 2.463 0.7166 0.4161 0.3288 12605TIP3 H2 2921 5.675 6.838 2.341 1.1672 -0.0888 0.7330 12606TIP3 OH2 2922 6.456 0.876 1.634 0.2172 0.0525 -0.0520 12606TIP3 H1 2923 6.389 0.934 1.598 -1.4514 -1.5413 0.2910 12606TIP3 H2 2924 6.467 0.808 1.568 0.1042 -0.6997 0.6830 12607TIP3 OH2 2925 6.734 3.141 12.478 0.1640 0.0442 0.0774 12607TIP3 H1 2926 6.722 3.157 12.571 1.2562 -1.5644 0.5400 12607TIP3 H2 2927 6.671 3.199 12.435 -2.3226 -1.1084 1.9017 12608TIP3 OH2 2928 6.498 10.282 12.893 -0.9892 -0.1984 0.1670 12608TIP3 H1 2929 6.445 10.344 12.842 -2.2507 -1.5756 -0.2625 12608TIP3 H2 2930 6.542 10.337 12.958 -0.3883 1.4320 -1.5187 12609TIP3 OH2 2931 5.034 6.377 13.654 -0.5356 -0.4904 0.4446 12609TIP3 H1 2932 5.097 6.430 13.703 -1.8057 -0.0213 1.6388 12609TIP3 H2 2933 5.085 6.301 13.625 0.8211 0.3703 0.4560 12610TIP3 OH2 2934 3.818 4.722 3.403 0.4511 0.9321 -0.0743 12610TIP3 H1 2935 3.739 4.757 3.444 -0.2317 -1.3725 0.6864 12610TIP3 H2 2936 3.786 4.657 3.340 1.7267 -0.6600 0.8591 12611TIP3 OH2 2937 11.288 1.160 10.975 0.3857 -0.6227 -0.0096 12611TIP3 H1 2938 11.313 1.075 10.939 -0.0737 -0.9103 0.3484 12611TIP3 H2 2939 11.369 1.195 11.011 0.1860 -1.8185 1.6866 12612TIP3 OH2 2940 3.809 10.321 11.614 0.6495 0.1088 0.0020 12612TIP3 H1 2941 3.783 10.283 11.530 -1.3299 -0.5999 0.8805 12612TIP3 H2 2942 3.789 10.254 11.679 2.2051 0.6180 1.0824 12613TIP3 OH2 2943 1.677 2.176 3.340 0.1666 -0.7138 -0.1944 12613TIP3 H1 2944 1.581 2.168 3.343 0.3046 -3.3409 -0.2684 12613TIP3 H2 2945 1.697 2.192 3.248 -0.2008 0.8243 -0.0385 12614TIP3 OH2 2946 0.018 3.381 13.174 -0.4172 -0.6508 -0.3323 12614TIP3 H1 2947 0.041 3.453 13.233 -1.4249 -0.4207 -0.2022 12614TIP3 H2 2948 0.102 3.349 13.142 0.1219 -0.4743 0.8589 12615TIP3 OH2 2949 10.047 1.055 2.185 -0.6362 0.1254 -0.0133 12615TIP3 H1 2950 10.020 1.065 2.276 -0.2283 -2.7174 0.5128 12615TIP3 H2 2951 10.121 1.115 2.175 -1.1958 1.0805 1.2395 12616TIP3 OH2 2952 10.916 3.900 14.223 0.3865 0.1287 -0.4155 12616TIP3 H1 2953 10.963 3.982 14.208 1.0402 -0.1088 0.2791 12616TIP3 H2 2954 10.960 3.836 14.166 -2.5709 1.0062 -4.0510 12617TIP3 OH2 2955 10.265 7.751 0.030 0.0051 0.1010 0.6706 12617TIP3 H1 2956 10.265 7.675 0.088 0.7341 -0.2911 0.1763 12617TIP3 H2 2957 10.172 7.770 0.014 -0.2021 -1.6445 -0.4205 12618TIP3 OH2 2958 3.619 5.398 2.414 0.0400 -0.0919 0.1452 12618TIP3 H1 2959 3.591 5.306 2.412 -2.5393 0.6383 -1.3789 12618TIP3 H2 2960 3.556 5.441 2.471 0.5519 0.9531 -0.0602 12619TIP3 OH2 2961 1.791 7.940 3.896 0.0134 0.5571 -0.1444 12619TIP3 H1 2962 1.790 8.034 3.879 -2.1575 0.6518 0.2413 12619TIP3 H2 2963 1.703 7.910 3.872 1.0895 -1.6667 -1.6695 12620TIP3 OH2 2964 2.605 4.860 14.043 -0.2161 0.1625 -0.2721 12620TIP3 H1 2965 2.529 4.807 14.019 -1.0490 1.2097 0.0215 12620TIP3 H2 2966 2.586 4.891 14.131 1.0292 -0.3993 0.2152 12621TIP3 OH2 2967 7.061 12.139 2.141 -0.5459 -0.1337 -0.3394 12621TIP3 H1 2968 7.049 12.135 2.236 -1.6717 -0.6189 -0.4895 12621TIP3 H2 2969 7.103 12.056 2.118 0.2778 0.2348 -0.2050 12622TIP3 OH2 2970 0.860 5.986 0.401 -0.3618 0.9985 -0.3101 12622TIP3 H1 2971 0.868 5.929 0.324 -1.7562 0.7736 -0.3039 12622TIP3 H2 2972 0.894 5.934 0.473 -0.5776 0.5922 -0.4983 12623TIP3 OH2 2973 6.510 4.735 11.168 -0.0707 -0.4495 0.4941 12623TIP3 H1 2974 6.512 4.729 11.072 -1.0119 -1.2157 0.5085 12623TIP3 H2 2975 6.427 4.779 11.187 0.8067 1.0902 0.9209 12624TIP3 OH2 2976 3.189 5.549 13.413 0.0930 -0.3076 0.3109 12624TIP3 H1 2977 3.276 5.563 13.378 -0.1639 0.3112 -0.0832 12624TIP3 H2 2978 3.194 5.580 13.504 0.2247 -0.0644 0.2205 12625TIP3 OH2 2979 0.640 5.296 0.501 -0.2882 -0.2129 0.4936 12625TIP3 H1 2980 0.592 5.224 0.459 0.0923 0.3075 -0.8954 12625TIP3 H2 2981 0.725 5.257 0.524 0.9396 0.3492 -2.6030 12626TIP3 OH2 2982 1.335 6.080 13.125 -0.0144 0.4435 -0.3531 12626TIP3 H1 2983 1.368 6.117 13.043 0.3988 -0.7655 -0.7432 12626TIP3 H2 2984 1.411 6.085 13.185 0.2365 -0.3370 -0.5979 12627TIP3 OH2 2985 12.089 3.550 2.259 0.2199 0.1650 -0.2312 12627TIP3 H1 2986 11.997 3.540 2.282 0.4242 -2.7547 -0.3181 12627TIP3 H2 2987 12.123 3.613 2.323 -1.0406 -1.5024 2.2356 12628TIP3 OH2 2988 4.850 6.070 12.356 -0.0054 0.1572 -0.2566 12628TIP3 H1 2989 4.808 6.077 12.270 0.2484 -0.0532 -0.4041 12628TIP3 H2 2990 4.910 5.995 12.346 -0.4774 -0.3029 0.3200 12629TIP3 OH2 2991 11.144 8.003 1.488 -1.0082 -0.7510 0.0181 12629TIP3 H1 2992 11.191 8.025 1.408 1.1834 -1.1049 1.1101 12629TIP3 H2 2993 11.161 8.077 1.547 -1.6036 -1.0221 0.5508 12630TIP3 OH2 2994 8.569 1.003 13.447 0.3406 -0.0195 -0.4217 12630TIP3 H1 2995 8.635 1.033 13.384 0.9733 -2.9762 -1.3153 12630TIP3 H2 2996 8.604 0.922 13.482 -1.8691 -0.5534 0.7214 12631TIP3 OH2 2997 9.565 3.075 11.316 -0.2381 -0.0891 0.0699 12631TIP3 H1 2998 9.655 3.107 11.318 0.3935 -1.5988 -1.5181 12631TIP3 H2 2999 9.532 3.101 11.229 -1.0362 -0.2921 0.2987 12632TIP3 OH2 3000 6.073 9.688 4.763 -0.2958 0.2880 0.2339 12632TIP3 H1 3001 6.002 9.628 4.785 -1.3152 0.8857 -1.2571 12632TIP3 H2 3002 6.101 9.724 4.848 -1.9523 0.2340 0.8472 12633TIP3 OH2 3003 0.065 2.766 1.978 -0.0560 0.4018 0.4026 12633TIP3 H1 3004 0.070 2.673 2.003 -2.0442 0.1504 0.0796 12633TIP3 H2 3005 0.155 2.792 1.962 0.4986 -1.6750 -0.1367 12634TIP3 OH2 3006 9.621 12.223 10.765 -0.5057 -0.0898 -0.0779 12634TIP3 H1 3007 9.546 12.169 10.790 -0.4339 -0.0054 0.3211 12634TIP3 H2 3008 9.660 12.176 10.691 -1.8238 0.6288 -1.2815 12635TIP3 OH2 3009 5.513 5.829 4.722 -0.1584 0.2496 0.5061 12635TIP3 H1 3010 5.605 5.845 4.705 -0.1837 0.5268 0.6201 12635TIP3 H2 3011 5.471 5.914 4.706 -0.4628 0.0029 -0.0320 12636TIP3 OH2 3012 11.828 3.454 1.946 -0.2927 -0.3111 -0.0837 12636TIP3 H1 3013 11.808 3.414 1.861 1.5964 0.5236 -0.9718 12636TIP3 H2 3014 11.865 3.539 1.925 0.8033 -0.3366 1.5613 12637TIP3 OH2 3015 10.654 4.865 9.720 -0.0663 0.3864 0.4079 12637TIP3 H1 3016 10.719 4.898 9.783 1.1143 -1.5886 0.2863 12637TIP3 H2 3017 10.607 4.797 9.768 -2.5951 2.2198 0.7184 12638TIP3 OH2 3018 11.184 2.435 3.686 -0.0994 -0.0457 -0.2612 12638TIP3 H1 3019 11.092 2.439 3.657 0.2343 2.1205 -1.2331 12638TIP3 H2 3020 11.235 2.453 3.607 1.2052 -1.3566 0.2443 12639TIP3 OH2 3021 6.824 3.029 11.453 0.1050 -0.2256 -0.3629 12639TIP3 H1 3022 6.844 3.118 11.482 -0.9502 0.3955 -1.4544 12639TIP3 H2 3023 6.824 3.034 11.358 -3.1727 -0.5741 -0.4932 12640TIP3 OH2 3024 11.997 2.754 2.058 -0.4220 0.1405 0.1500 12640TIP3 H1 3025 12.019 2.816 2.128 0.2055 0.9798 -0.7665 12640TIP3 H2 3026 11.976 2.809 1.983 -0.8145 -0.7570 -0.4140 12641TIP3 OH2 3027 0.420 6.529 10.242 0.1915 0.5931 -0.1615 12641TIP3 H1 3028 0.371 6.596 10.290 1.6262 0.7357 1.1980 12641TIP3 H2 3029 0.389 6.446 10.278 0.5963 0.6596 0.3391 12642TIP3 OH2 3030 4.560 10.879 4.189 -0.2747 0.0574 -0.4982 12642TIP3 H1 3031 4.576 10.908 4.099 0.5655 2.0343 0.2169 12642TIP3 H2 3032 4.625 10.810 4.204 1.2551 1.3843 -0.6961 12643TIP3 OH2 3033 10.660 4.521 1.361 0.6753 -0.8640 0.1047 12643TIP3 H1 3034 10.611 4.537 1.281 -1.6195 0.2105 1.6032 12643TIP3 H2 3035 10.729 4.586 1.361 0.4262 -0.5856 -0.7905 12644TIP3 OH2 3036 3.005 9.075 8.795 -0.5228 -0.3461 -0.3463 12644TIP3 H1 3037 2.980 9.167 8.795 -0.5992 -0.3666 -0.3828 12644TIP3 H2 3038 3.016 9.054 8.888 1.7352 0.2908 -0.4021 12645TIP3 OH2 3039 0.524 10.498 2.873 -0.0406 -0.0292 0.5885 12645TIP3 H1 3040 0.580 10.450 2.935 0.2373 -1.6413 -0.8566 12645TIP3 H2 3041 0.574 10.578 2.855 1.5705 -1.1519 -0.2060 12646TIP3 OH2 3042 11.212 6.811 2.343 0.2255 -0.6243 0.1682 12646TIP3 H1 3043 11.141 6.865 2.310 0.9816 -0.6711 -1.6767 12646TIP3 H2 3044 11.236 6.755 2.269 3.3842 0.6817 0.0406 12647TIP3 OH2 3045 1.330 2.551 13.547 -0.3572 -0.0013 -0.5305 12647TIP3 H1 3046 1.257 2.601 13.582 0.8472 1.2940 0.2383 12647TIP3 H2 3047 1.292 2.468 13.520 -2.1016 0.6514 -0.1865 12648TIP3 OH2 3048 2.944 7.232 10.764 -0.5976 -0.1480 0.1590 12648TIP3 H1 3049 2.859 7.215 10.724 -0.4726 2.8159 -1.6424 12648TIP3 H2 3050 2.923 7.277 10.846 -0.8686 1.9818 -1.0040 12649TIP3 OH2 3051 1.395 11.098 4.733 0.7605 -0.5879 -0.2144 12649TIP3 H1 3052 1.470 11.139 4.691 -0.6397 2.8735 0.3376 12649TIP3 H2 3053 1.405 11.117 4.826 -0.6031 -0.3750 -0.0817 12650TIP3 OH2 3054 0.676 8.603 3.438 0.1532 0.1503 0.4814 12650TIP3 H1 3055 0.613 8.592 3.509 -0.3121 -0.1543 0.0246 12650TIP3 H2 3056 0.737 8.670 3.471 -1.1580 1.4337 0.3985 12651TIP3 OH2 3057 7.705 10.981 11.217 0.2522 1.3411 -0.7970 12651TIP3 H1 3058 7.739 10.893 11.232 0.5867 0.7488 -4.0929 12651TIP3 H2 3059 7.619 10.982 11.258 0.8915 0.0715 0.6735 12652TIP3 OH2 3060 10.913 9.980 2.190 0.5035 0.4557 -0.0728 12652TIP3 H1 3061 10.872 9.907 2.236 2.6660 -0.3778 0.6488 12652TIP3 H2 3062 10.843 10.018 2.139 -1.2991 -0.4986 1.5531 12653TIP3 OH2 3063 0.450 10.773 4.668 0.1884 -0.2657 -0.2267 12653TIP3 H1 3064 0.476 10.813 4.585 -2.7696 -0.6980 -1.4773 12653TIP3 H2 3065 0.469 10.679 4.656 2.0997 -0.0297 0.6266 12654TIP3 OH2 3066 8.545 2.972 10.668 0.0628 0.0510 0.3008 12654TIP3 H1 3067 8.544 2.911 10.595 -1.5525 0.6368 -0.1932 12654TIP3 H2 3068 8.487 3.043 10.642 -0.3164 0.4308 2.0143 12655TIP3 OH2 3069 0.752 4.634 3.300 -0.8289 0.2183 0.8636 12655TIP3 H1 3070 0.681 4.635 3.364 -1.7473 1.3264 -0.1165 12655TIP3 H2 3071 0.795 4.719 3.311 -1.4168 0.7126 -0.3846 12656TIP3 OH2 3072 9.237 7.750 9.695 -0.1659 0.4733 0.6789 12656TIP3 H1 3073 9.250 7.796 9.778 -0.6040 -0.1031 1.0805 12656TIP3 H2 3074 9.294 7.795 9.633 1.5423 -0.1882 1.7061 12657TIP3 OH2 3075 2.782 7.695 10.182 -0.3664 -0.0202 0.3344 12657TIP3 H1 3076 2.740 7.746 10.112 -2.2599 1.1776 2.2152 12657TIP3 H2 3077 2.804 7.760 10.249 2.6730 -0.9270 0.3821 12658TIP3 OH2 3078 6.376 10.189 5.514 -0.1870 0.1672 -0.6352 12658TIP3 H1 3079 6.371 10.265 5.572 -2.3926 -1.3033 1.2896 12658TIP3 H2 3080 6.470 10.171 5.507 0.2514 1.6697 0.7443 12659TIP3 OH2 3081 7.484 2.162 11.177 -0.2176 0.0225 0.1850 12659TIP3 H1 3082 7.417 2.217 11.216 -0.0777 0.3061 0.0259 12659TIP3 H2 3083 7.563 2.217 11.175 -0.0345 -0.2356 0.1780 12660TIP3 OH2 3084 1.533 11.692 2.294 -0.0768 -0.3191 -0.4145 12660TIP3 H1 3085 1.460 11.753 2.303 -0.5592 -1.0189 0.5537 12660TIP3 H2 3086 1.591 11.714 2.367 0.4654 -0.0658 -0.9141 12661TIP3 OH2 3087 11.621 3.103 10.035 -0.1034 -0.2589 -0.5080 12661TIP3 H1 3088 11.577 3.083 9.953 -0.8745 -0.0436 -0.1522 12661TIP3 H2 3089 11.629 3.019 10.080 -0.4968 -0.2367 -0.4003 12662TIP3 OH2 3090 0.022 3.416 0.141 -0.1331 0.1410 1.0935 12662TIP3 H1 3091 0.056 3.504 0.156 -1.5708 0.9377 -0.0368 12662TIP3 H2 3092 12.235 3.395 0.220 0.5305 0.2157 1.5205 12663TIP3 OH2 3093 0.407 7.672 3.090 0.4372 0.9865 0.0476 12663TIP3 H1 3094 0.458 7.655 3.169 -0.5963 -1.7580 0.2556 12663TIP3 H2 3095 0.466 7.649 3.018 0.7014 1.4642 0.1086 12664TIP3 OH2 3096 5.408 8.462 8.923 0.3079 -0.1384 -0.5292 12664TIP3 H1 3097 5.405 8.367 8.935 -1.3609 -0.2858 -1.8039 12664TIP3 H2 3098 5.496 8.487 8.953 1.7759 -2.4267 -2.5801 12665TIP3 OH2 3099 0.999 10.735 1.289 -0.3144 -0.1338 0.0393 12665TIP3 H1 3100 0.960 10.760 1.373 0.5303 0.5813 0.2298 12665TIP3 H2 3101 0.928 10.748 1.226 0.2337 3.7219 -0.0273 12666TIP3 OH2 3102 2.935 12.223 0.320 0.2716 -0.2845 0.3970 12666TIP3 H1 3103 2.961 12.178 0.240 0.7397 1.7251 -0.6477 12666TIP3 H2 3104 2.915 12.153 0.382 0.6115 -1.8918 -1.2357 12667TIP3 OH2 3105 3.254 9.543 1.065 -0.1386 0.0619 0.0141 12667TIP3 H1 3106 3.304 9.489 1.003 0.6022 0.7843 -0.0378 12667TIP3 H2 3107 3.163 9.519 1.049 0.0538 0.0838 -1.2214 12668TIP3 OH2 3108 2.191 7.123 0.060 0.2353 0.5584 0.4744 12668TIP3 H1 3109 2.244 7.049 0.090 -0.0294 0.6363 1.1494 12668TIP3 H2 3110 2.101 7.090 0.061 -0.1417 1.4578 2.7293 12669TIP3 OH2 3111 11.665 5.089 10.718 -0.2900 -0.0416 -0.0785 12669TIP3 H1 3112 11.723 5.066 10.791 1.1171 -0.5365 -1.3245 12669TIP3 H2 3113 11.697 5.175 10.690 0.4688 -0.7171 -1.3536 12670TIP3 OH2 3114 7.434 4.970 0.286 -0.3310 -0.4121 -0.1749 12670TIP3 H1 3115 7.480 4.981 0.203 -0.1366 -0.2086 -0.0391 12670TIP3 H2 3116 7.376 5.047 0.292 -2.5824 -1.8607 -1.5524 12671TIP3 OH2 3117 0.041 6.997 1.482 0.1076 -0.3983 -0.1413 12671TIP3 H1 3118 12.235 6.928 1.482 -0.1074 -0.2707 2.4151 12671TIP3 H2 3119 0.124 6.950 1.474 -0.0989 -0.8622 0.4140 12672TIP3 OH2 3120 6.963 3.015 4.700 -0.1686 0.2550 0.4406 12672TIP3 H1 3121 6.950 2.926 4.733 -1.9304 -0.2327 -1.3803 12672TIP3 H2 3122 7.041 3.047 4.747 0.1901 -2.0264 1.5316 12673TIP3 OH2 3123 5.001 0.699 11.271 -0.5852 -0.6832 0.4821 12673TIP3 H1 3124 5.042 0.706 11.185 2.2505 -0.3455 1.7233 12673TIP3 H2 3125 4.908 0.689 11.253 -0.0986 -0.6739 -2.5949 12674TIP3 OH2 3126 6.777 3.102 13.215 -0.7234 0.0927 0.3932 12674TIP3 H1 3127 6.849 3.043 13.192 -0.6470 -0.2430 1.4225 12674TIP3 H2 3128 6.738 3.062 13.293 -2.7085 -0.3131 -0.7305 12675TIP3 OH2 3129 7.922 11.719 0.523 0.3483 0.0104 0.1990 12675TIP3 H1 3130 8.014 11.746 0.533 0.3794 1.3841 -2.6222 12675TIP3 H2 3131 7.872 11.798 0.543 -0.1011 -0.2178 -0.0103 12676TIP3 OH2 3132 2.037 8.762 2.835 0.4174 0.2345 0.3131 12676TIP3 H1 3133 1.975 8.760 2.909 -0.4576 0.3746 -0.4011 12676TIP3 H2 3134 2.013 8.841 2.787 0.8747 0.0540 -0.2134 12677TIP3 OH2 3135 1.805 0.715 12.496 -0.2357 -0.1906 0.3670 12677TIP3 H1 3136 1.778 0.799 12.533 -1.0267 0.4133 -1.4662 12677TIP3 H2 3137 1.770 0.650 12.557 0.0505 0.7866 1.6129 12678TIP3 OH2 3138 0.299 9.642 10.035 0.4094 -0.7125 0.2858 12678TIP3 H1 3139 0.363 9.689 10.089 3.5228 -1.3879 -2.5017 12678TIP3 H2 3140 0.295 9.554 10.073 -0.4485 -0.1172 1.6391 12679TIP3 OH2 3141 3.341 3.102 2.370 -0.7257 -0.2627 0.1905 12679TIP3 H1 3142 3.329 3.195 2.350 0.5734 0.0216 0.6343 12679TIP3 H2 3143 3.321 3.057 2.288 -4.4331 0.0893 0.7347 12680TIP3 OH2 3144 8.767 8.745 3.367 -0.4549 -0.0823 -0.2698 12680TIP3 H1 3145 8.749 8.652 3.379 -0.4971 0.0875 1.1318 12680TIP3 H2 3146 8.862 8.753 3.380 -0.7190 0.3326 1.6675 12681TIP3 OH2 3147 6.036 10.098 9.997 0.2586 0.7476 -0.2404 12681TIP3 H1 3148 5.997 10.101 9.909 1.2581 1.1103 -0.6897 12681TIP3 H2 3149 5.961 10.085 10.055 -0.4933 1.0228 -1.0992 12682TIP3 OH2 3150 5.345 0.176 14.214 -0.0713 -0.0058 -0.5644 12682TIP3 H1 3151 5.439 0.179 14.230 -0.0195 -0.4308 -0.7674 12682TIP3 H2 3152 5.311 0.120 0.051 -0.3841 1.3630 0.4149 12683TIP3 OH2 3153 6.916 11.185 0.352 0.2538 -0.2230 -0.4852 12683TIP3 H1 3154 6.910 11.110 0.411 1.2478 -0.6387 -0.8938 12683TIP3 H2 3155 6.990 11.236 0.387 -0.5799 0.7250 -0.0468 12684TIP3 OH2 3156 11.857 10.904 13.738 -0.4662 0.5186 0.6265 12684TIP3 H1 3157 11.834 10.839 13.804 -1.0014 -0.1794 -0.2175 12684TIP3 H2 3158 11.779 10.911 13.683 -0.0408 1.0822 0.0778 12685TIP3 OH2 3159 0.429 2.713 10.747 0.0733 -0.7658 -0.1900 12685TIP3 H1 3160 0.522 2.733 10.759 0.4143 -1.1240 -2.0326 12685TIP3 H2 3161 0.405 2.758 10.666 -1.8545 0.8050 1.1466 12686TIP3 OH2 3162 0.582 6.082 0.438 -0.7827 -0.2157 0.0908 12686TIP3 H1 3163 0.667 6.041 0.424 -1.2966 -1.2872 0.0445 12686TIP3 H2 3164 0.528 6.051 0.366 -0.9678 1.2087 -0.4181 12687TIP3 OH2 3165 3.823 9.611 4.269 0.3732 -0.0571 0.4266 12687TIP3 H1 3166 3.851 9.627 4.178 1.2170 1.6412 0.9401 12687TIP3 H2 3167 3.739 9.656 4.276 0.0583 -0.6233 0.3659 12688TIP3 OH2 3168 10.316 0.901 4.527 -0.0361 -0.0703 -0.4863 12688TIP3 H1 3169 10.378 0.953 4.576 -1.2158 0.8026 0.1344 12688TIP3 H2 3170 10.251 0.964 4.495 -2.1011 -1.2210 1.1991 12689TIP3 OH2 3171 10.990 0.116 12.752 0.1253 0.4371 0.5654 12689TIP3 H1 3172 11.005 0.188 12.692 0.1141 0.2743 0.3659 12689TIP3 H2 3173 11.067 0.114 12.808 0.6923 -0.1746 -0.2222 12690TIP3 OH2 3174 0.379 9.250 12.905 -0.3770 -0.0235 -0.3068 12690TIP3 H1 3175 0.457 9.293 12.871 -1.3982 3.6704 1.4540 12690TIP3 H2 3176 0.408 9.162 12.929 2.5821 0.4033 -1.8357 12691TIP3 OH2 3177 4.130 5.812 11.908 -0.1119 -0.1427 -0.4210 12691TIP3 H1 3178 4.076 5.733 11.911 0.6048 -0.6866 -1.1114 12691TIP3 H2 3179 4.068 5.884 11.898 -0.6750 -0.8786 -2.8836 12692TIP3 OH2 3180 5.705 0.125 10.528 0.2533 0.5080 0.0902 12692TIP3 H1 3181 5.797 0.108 10.508 0.7801 1.9925 1.1105 12692TIP3 H2 3182 5.689 0.074 10.608 -0.4173 -1.3687 -1.1900 12693TIP3 OH2 3183 10.996 5.459 1.786 -0.5043 -0.0704 -0.2892 12693TIP3 H1 3184 10.944 5.384 1.813 0.9382 -1.0610 -0.1610 12693TIP3 H2 3185 10.953 5.535 1.827 -0.6037 -1.0829 1.5831 12694TIP3 OH2 3186 3.058 1.320 0.251 0.5320 -0.2476 0.0901 12694TIP3 H1 3187 2.995 1.273 0.196 0.2430 -1.8852 1.7087 12694TIP3 H2 3188 3.039 1.290 0.340 3.7805 -1.0508 0.6342 12695TIP3 OH2 3189 9.608 12.032 12.230 -0.7734 0.1186 -0.3331 12695TIP3 H1 3190 9.530 12.052 12.280 -0.7740 1.8515 -0.9390 12695TIP3 H2 3191 9.591 11.947 12.190 -1.0082 -1.0251 2.0405 12696TIP3 OH2 3192 1.641 0.822 2.158 -0.9382 -0.2486 -0.3548 12696TIP3 H1 3193 1.656 0.823 2.252 -0.5746 0.3748 -0.4188 12696TIP3 H2 3194 1.649 0.913 2.131 1.9861 -0.7239 -1.4589 12697TIP3 OH2 3195 9.073 4.009 4.417 0.5182 0.3465 -0.2323 12697TIP3 H1 3196 9.072 4.003 4.512 1.0376 1.2738 -0.1621 12697TIP3 H2 3197 9.165 4.027 4.395 0.5435 -0.5671 -0.9629 12698TIP3 OH2 3198 2.753 9.096 10.367 0.0189 -0.2696 0.3351 12698TIP3 H1 3199 2.733 9.022 10.425 0.4221 0.0865 0.9331 12698TIP3 H2 3200 2.667 9.128 10.339 -0.2106 -0.0219 1.2859 12699TIP3 OH2 3201 11.068 8.349 1.883 0.1519 0.4060 0.7548 12699TIP3 H1 3202 11.053 8.394 1.800 1.4205 -0.1873 0.1771 12699TIP3 H2 3203 11.054 8.256 1.863 1.4341 0.1544 0.9345 12700TIP3 OH2 3204 10.999 10.573 1.200 -0.2979 -0.2346 0.8302 12700TIP3 H1 3205 10.957 10.590 1.116 -0.0282 -2.0538 0.2625 12700TIP3 H2 3206 11.057 10.648 1.214 0.4701 -0.3809 -1.1632 12701TIP3 OH2 3207 4.501 8.553 2.084 -0.2051 0.4596 0.0966 12701TIP3 H1 3208 4.579 8.503 2.062 0.8174 1.3611 1.5403 12701TIP3 H2 3209 4.522 8.643 2.061 -0.6262 0.7855 0.9403 12702TIP3 OH2 3210 3.470 3.292 10.516 -0.2147 -0.0880 -0.5843 12702TIP3 H1 3211 3.492 3.259 10.603 0.4162 -0.7969 -1.0068 12702TIP3 H2 3212 3.384 3.334 10.528 0.1849 0.4647 0.5302 12703TIP3 OH2 3213 4.349 4.513 14.055 0.0779 -0.2149 -0.2311 12703TIP3 H1 3214 4.433 4.552 14.082 0.5599 -0.7204 -0.9458 12703TIP3 H2 3215 4.364 4.419 14.062 -0.7955 -0.2933 0.6706 12704TIP3 OH2 3216 3.744 4.684 10.796 0.1318 0.7146 0.5232 12704TIP3 H1 3217 3.772 4.677 10.705 0.8124 0.1471 0.7683 12704TIP3 H2 3218 3.779 4.768 10.826 2.8170 -0.5503 1.2152 12705TIP3 OH2 3219 6.226 7.153 10.933 -0.0789 0.2124 0.2433 12705TIP3 H1 3220 6.285 7.224 10.958 -0.1247 -0.5974 2.9817 12705TIP3 H2 3221 6.139 7.190 10.940 -0.0906 1.2905 -3.4176 12706TIP3 OH2 3222 7.229 11.921 2.016 0.0062 -0.6540 0.2028 12706TIP3 H1 3223 7.288 11.858 1.975 1.1303 0.1458 0.5162 12706TIP3 H2 3224 7.279 11.956 2.090 -1.1019 -0.3806 0.8487 12707TIP3 OH2 3225 5.470 5.234 12.927 -0.4722 -0.4369 -0.3517 12707TIP3 H1 3226 5.477 5.291 13.003 -1.3885 1.2675 -1.4831 12707TIP3 H2 3227 5.561 5.216 12.902 -0.1338 1.2466 -0.4560 12708TIP3 OH2 3228 10.620 8.573 14.197 0.0863 -0.1360 0.1080 12708TIP3 H1 3229 10.575 8.629 14.134 -0.1276 -1.2035 -0.7278 12708TIP3 H2 3230 10.685 8.630 0.005 -0.0976 0.7101 -0.7355 12709TIP3 OH2 3231 10.339 12.202 0.260 -0.0452 -0.1351 -0.9686 12709TIP3 H1 3232 10.319 12.109 0.248 0.7637 -0.6331 1.1660 12709TIP3 H2 3233 10.430 12.210 0.231 0.3611 -0.3352 0.2244 12710TIP3 OH2 3234 0.006 9.804 12.455 0.0041 0.1630 0.0055 12710TIP3 H1 3235 0.101 9.795 12.455 0.1216 0.4852 2.7130 12710TIP3 H2 3236 12.252 9.898 12.441 0.1520 0.2613 0.4710 12711TIP3 OH2 3237 3.871 4.629 4.403 0.8888 -0.0856 0.2146 12711TIP3 H1 3238 3.911 4.569 4.340 4.6032 1.1926 1.1342 12711TIP3 H2 3239 3.883 4.586 4.487 0.0412 0.2513 0.5188 12712TIP3 OH2 3240 5.482 11.601 0.906 -0.3175 0.0080 -0.0700 12712TIP3 H1 3241 5.497 11.685 0.862 0.8738 0.6710 1.4869 12712TIP3 H2 3242 5.387 11.592 0.909 -0.4512 0.9557 -0.8776 12713TIP3 OH2 3243 5.643 7.987 14.194 0.0218 -0.4192 0.2326 12713TIP3 H1 3244 5.553 7.978 14.224 -0.0254 -0.0016 0.2275 12713TIP3 H2 3245 5.635 8.001 14.099 0.2002 -2.3637 -0.1007 12714TIP3 OH2 3246 6.196 3.767 10.564 -0.1617 0.2113 -0.3270 12714TIP3 H1 3247 6.287 3.775 10.594 1.0510 1.3683 -3.8205 12714TIP3 H2 3248 6.152 3.843 10.601 1.1064 1.2865 -0.9483 12715TIP3 OH2 3249 10.272 11.297 2.215 0.2297 -0.2861 -0.2218 12715TIP3 H1 3250 10.261 11.256 2.301 -2.2819 0.3133 -0.1827 12715TIP3 H2 3251 10.281 11.223 2.155 -3.9123 -1.1382 -0.1119 12716TIP3 OH2 3252 7.939 6.173 11.051 -0.5531 -0.6258 -0.1782 12716TIP3 H1 3253 7.919 6.080 11.064 0.9921 -1.0645 -0.7772 12716TIP3 H2 3254 7.929 6.187 10.957 0.7942 -0.6071 -0.3370 12717TIP3 OH2 3255 0.857 1.839 12.870 0.4382 0.4071 -0.1101 12717TIP3 H1 3256 0.895 1.920 12.836 -3.6363 2.6758 0.2143 12717TIP3 H2 3257 0.812 1.800 12.795 -1.7662 1.1421 0.7678 12718TIP3 OH2 3258 8.498 6.340 10.600 -0.2177 -0.2776 -0.3133 12718TIP3 H1 3259 8.436 6.344 10.673 -0.4373 -3.0697 -0.2181 12718TIP3 H2 3260 8.533 6.428 10.593 -3.8196 1.3540 -0.0543 12719TIP3 OH2 3261 1.479 7.523 0.928 0.0779 0.4845 0.0760 12719TIP3 H1 3262 1.423 7.501 0.853 0.4059 -0.8024 0.1860 12719TIP3 H2 3263 1.429 7.494 1.004 0.8799 -0.7011 0.1748 12720TIP3 OH2 3264 5.156 4.083 4.152 -0.4169 -0.1247 0.0654 12720TIP3 H1 3265 5.105 4.021 4.204 -1.0186 0.1314 -0.2129 12720TIP3 H2 3266 5.178 4.153 4.213 -2.5981 1.0523 -0.3720 12721TIP3 OH2 3267 11.799 7.409 11.079 0.4793 0.6031 -0.1169 12721TIP3 H1 3268 11.858 7.440 11.147 0.4170 -0.0977 0.2696 12721TIP3 H2 3269 11.833 7.322 11.056 -1.2745 -0.5034 1.2304 12722TIP3 OH2 3270 4.176 2.534 10.674 -0.2270 0.3508 -0.1126 12722TIP3 H1 3271 4.125 2.523 10.593 -1.4330 0.6880 0.5693 12722TIP3 H2 3272 4.114 2.573 10.735 0.9648 1.0593 0.6711 12723TIP3 OH2 3273 11.558 7.472 4.471 0.2564 -0.1473 0.3004 12723TIP3 H1 3274 11.517 7.558 4.458 -0.5580 -0.7504 -1.4537 12723TIP3 H2 3275 11.488 7.410 4.453 1.0548 -1.1922 0.7310 12724TIP3 OH2 3276 7.076 10.769 3.666 0.3147 -0.2768 0.4927 12724TIP3 H1 3277 7.032 10.846 3.703 1.0006 0.0984 0.5420 12724TIP3 H2 3278 7.060 10.776 3.572 1.0239 0.3569 0.4086 12725TIP3 OH2 3279 11.139 9.473 13.286 0.1690 0.1615 0.1443 12725TIP3 H1 3280 11.172 9.397 13.238 -0.5073 0.0662 -0.1835 12725TIP3 H2 3281 11.217 9.521 13.313 0.5722 0.1775 -1.0013 12726TIP3 OH2 3282 3.993 1.709 1.902 0.4789 -0.7485 -0.2170 12726TIP3 H1 3283 4.068 1.657 1.874 2.3304 0.6339 1.7936 12726TIP3 H2 3284 4.003 1.717 1.997 0.1342 2.8866 -0.3485 12727TIP3 OH2 3285 6.893 3.647 11.853 0.2192 -0.2139 -0.3100 12727TIP3 H1 3286 6.977 3.622 11.891 -0.9795 -1.2409 1.9093 12727TIP3 H2 3287 6.868 3.727 11.899 -0.5900 -0.6321 -0.0059 12728TIP3 OH2 3288 1.658 10.408 9.116 0.1196 0.3259 -0.0251 12728TIP3 H1 3289 1.707 10.470 9.063 -0.2048 0.4559 -0.1696 12728TIP3 H2 3290 1.586 10.379 9.060 -2.1075 2.8072 1.3375 12729TIP3 OH2 3291 7.954 4.428 12.413 -0.4036 0.1414 -0.3763 12729TIP3 H1 3292 7.897 4.351 12.416 -1.0725 0.6191 -0.5113 12729TIP3 H2 3293 7.999 4.429 12.498 -1.3246 0.2896 0.1218 12730TIP3 OH2 3294 8.277 8.232 4.725 0.2568 0.0425 0.2421 12730TIP3 H1 3295 8.319 8.317 4.741 -2.0238 1.9307 -2.7706 12730TIP3 H2 3296 8.225 8.216 4.805 0.0030 1.9924 0.5147 12731TIP3 OH2 3297 2.679 2.615 0.734 1.0950 -0.5208 -0.0232 12731TIP3 H1 3298 2.657 2.553 0.803 -1.1805 1.1598 0.8442 12731TIP3 H2 3299 2.748 2.669 0.772 -1.0186 1.2321 1.5637 12732TIP3 OH2 3300 7.379 9.481 13.648 0.4791 0.1736 -0.1048 12732TIP3 H1 3301 7.451 9.456 13.591 0.8732 1.6241 -0.2998 12732TIP3 H2 3302 7.398 9.438 13.731 1.3011 0.1305 -0.3066 12733TIP3 OH2 3303 10.910 8.628 1.708 -0.2044 -0.2990 -0.1213 12733TIP3 H1 3304 10.943 8.539 1.692 0.7833 -0.1083 0.7602 12733TIP3 H2 3305 10.980 8.671 1.756 -0.7405 0.9264 -0.4083 12734TIP3 OH2 3306 3.320 3.376 2.362 0.5022 0.6287 -0.0015 12734TIP3 H1 3307 3.266 3.450 2.333 -0.2372 0.7184 1.4942 12734TIP3 H2 3308 3.383 3.415 2.422 -0.4835 -0.0390 1.5277 12735TIP3 OH2 3309 0.758 9.937 4.450 0.5139 0.6515 -0.2829 12735TIP3 H1 3310 0.723 9.902 4.369 -4.2312 1.1005 1.2502 12735TIP3 H2 3311 0.775 9.860 4.505 0.6810 0.4673 -0.5929 12736TIP3 OH2 3312 7.031 11.716 2.636 0.1995 -0.0478 -0.3144 12736TIP3 H1 3313 6.969 11.717 2.564 1.7274 2.7795 -1.7674 12736TIP3 H2 3314 6.978 11.704 2.715 -2.0465 1.1068 -1.5739 12737TIP3 OH2 3315 2.753 8.170 13.390 0.2954 0.6323 0.0728 12737TIP3 H1 3316 2.797 8.251 13.366 0.6011 0.6374 0.6255 12737TIP3 H2 3317 2.663 8.181 13.359 0.0777 1.5757 0.9862 12738TIP3 OH2 3318 11.435 9.232 13.428 0.5338 0.6077 0.0725 12738TIP3 H1 3319 11.454 9.143 13.459 -2.0505 -0.2739 -0.6392 12738TIP3 H2 3320 11.458 9.289 13.501 2.7590 -0.5470 0.3527 12739TIP3 OH2 3321 10.653 3.923 0.060 0.4627 0.0653 -0.0392 12739TIP3 H1 3322 10.740 3.892 0.035 0.6768 1.4235 -1.1366 12739TIP3 H2 3323 10.654 4.016 0.038 -1.1967 0.1601 0.1544 12740TIP3 OH2 3324 11.148 7.084 10.998 0.2744 -0.1678 -0.5826 12740TIP3 H1 3325 11.211 7.135 10.947 0.7849 -0.0460 0.1587 12740TIP3 H2 3326 11.161 6.994 10.969 -2.4095 0.2573 -3.8485 12741TIP3 OH2 3327 5.838 5.867 13.116 -0.5950 -0.0673 -0.1009 12741TIP3 H1 3328 5.880 5.953 13.111 -0.0254 -0.3604 -0.5454 12741TIP3 H2 3329 5.858 5.836 13.204 -1.3790 0.5349 0.3017 12742TIP3 OH2 3330 5.689 0.396 12.927 0.2748 -0.3980 -0.0124 12742TIP3 H1 3331 5.648 0.477 12.895 0.0497 -0.8636 -0.9268 12742TIP3 H2 3332 5.781 0.419 12.938 -0.1343 0.5934 1.8436 12743TIP3 OH2 3333 0.157 10.371 11.073 -0.1654 -0.3774 0.2501 12743TIP3 H1 3334 0.222 10.418 11.021 0.0597 -0.6353 0.2976 12743TIP3 H2 3335 0.117 10.439 11.128 -0.2378 -0.1460 -0.0856 12744TIP3 OH2 3336 0.825 9.986 2.258 -0.3591 -0.0847 -0.0977 12744TIP3 H1 3337 0.898 9.972 2.317 0.3766 0.5826 -0.8232 12744TIP3 H2 3338 0.793 10.074 2.280 -2.1771 -1.0777 1.4947 12745TIP3 OH2 3339 9.621 5.308 11.781 0.2181 0.5893 -0.3651 12745TIP3 H1 3340 9.660 5.250 11.846 0.7056 0.2317 -0.9649 12745TIP3 H2 3341 9.638 5.266 11.697 -0.6553 0.8989 -0.7141 12746TIP3 OH2 3342 6.734 6.402 13.857 0.2016 0.0525 0.1803 12746TIP3 H1 3343 6.810 6.344 13.848 1.0780 1.0892 0.7604 12746TIP3 H2 3344 6.691 6.372 13.937 -0.8922 -1.5144 -0.9422 12747TIP3 OH2 3345 3.626 5.607 2.242 -0.0012 -0.2027 -0.2671 12747TIP3 H1 3346 3.623 5.567 2.155 -0.4673 0.4388 -0.5497 12747TIP3 H2 3347 3.609 5.534 2.302 -0.4906 -0.5044 -0.7581 12748TIP3 OH2 3348 9.829 2.127 11.409 0.3207 -0.1578 0.8470 12748TIP3 H1 3349 9.852 2.118 11.502 -3.4569 0.5127 2.0447 12748TIP3 H2 3350 9.812 2.037 11.380 -3.1305 -0.1904 2.3963 12749TIP3 OH2 3351 0.304 6.221 4.152 -0.0153 -0.1332 -0.4149 12749TIP3 H1 3352 0.386 6.190 4.188 -0.1688 -0.3315 -0.2336 12749TIP3 H2 3353 0.290 6.169 4.074 -0.1141 -0.3037 -0.2846 12750TIP3 OH2 3354 6.217 3.569 2.003 -0.3484 -0.7178 0.1867 12750TIP3 H1 3355 6.203 3.631 1.930 -0.5681 -0.9144 0.0612 12750TIP3 H2 3356 6.210 3.483 1.963 1.6406 -0.8469 0.0325 12751TIP3 OH2 3357 5.715 10.352 3.471 -0.4137 -0.0094 0.6409 12751TIP3 H1 3358 5.639 10.351 3.528 0.8533 -2.2197 2.4694 12751TIP3 H2 3359 5.763 10.431 3.495 -0.4386 -0.3725 1.9317 12752TIP3 OH2 3360 10.757 3.783 0.802 0.2427 0.2368 0.1507 12752TIP3 H1 3361 10.779 3.806 0.712 -1.1142 -0.0630 -0.2668 12752TIP3 H2 3362 10.840 3.753 0.839 0.9400 0.8957 -0.8172 12753TIP3 OH2 3363 7.305 2.374 1.548 -0.1775 -1.0697 -0.3175 12753TIP3 H1 3364 7.391 2.382 1.589 0.0596 -0.1905 -0.9726 12753TIP3 H2 3365 7.316 2.304 1.483 0.3301 -0.3037 -1.0813 12754TIP3 OH2 3366 0.493 12.243 13.602 0.5545 0.6488 -0.8158 12754TIP3 H1 3367 0.441 12.163 13.607 1.7455 -0.3986 -3.5614 12754TIP3 H2 3368 0.528 12.254 13.691 -0.5874 -1.1677 -0.0865 12755TIP3 OH2 3369 3.812 11.181 1.867 -0.2017 0.3144 -0.0981 12755TIP3 H1 3370 3.773 11.267 1.885 0.9187 1.1587 -1.4998 12755TIP3 H2 3371 3.817 11.139 1.953 -2.2660 0.9545 0.4050 12756TIP3 OH2 3372 2.536 1.593 0.213 0.9093 0.3290 0.1125 12756TIP3 H1 3373 2.487 1.517 0.245 1.2922 -0.1367 -0.3701 12756TIP3 H2 3374 2.628 1.567 0.223 1.0379 0.5287 -0.5072 12757TIP3 OH2 3375 0.224 11.037 2.500 -0.6365 -0.0631 0.1797 12757TIP3 H1 3376 0.252 10.961 2.449 0.6799 -1.5649 2.9190 12757TIP3 H2 3377 0.300 11.095 2.500 -1.3837 0.9719 -1.2836 12758TIP3 OH2 3378 11.720 12.026 14.154 0.2019 0.0423 -0.5138 12758TIP3 H1 3379 11.800 11.993 14.114 0.2535 -0.4019 -0.0598 12758TIP3 H2 3380 11.665 11.948 14.165 0.6865 -0.0869 1.3952 12759TIP3 OH2 3381 11.519 11.997 12.280 -0.2882 -0.9121 0.1692 12759TIP3 H1 3382 11.514 11.946 12.199 1.4925 -0.1219 -0.4983 12759TIP3 H2 3383 11.612 11.995 12.304 -0.3263 1.0705 0.6982 12760TIP3 OH2 3384 1.566 3.252 3.093 -0.3907 -0.4276 0.0972 12760TIP3 H1 3385 1.595 3.303 3.017 0.7587 0.7031 1.2440 12760TIP3 H2 3386 1.516 3.314 3.146 0.2862 -0.7148 1.0973 12761TIP3 OH2 3387 1.110 8.061 1.292 -0.2869 0.1717 0.0544 12761TIP3 H1 3388 1.186 8.007 1.315 -0.3588 -0.5356 -1.2437 12761TIP3 H2 3389 1.148 8.145 1.265 0.3412 -0.9470 -2.9724 12762TIP3 OH2 3390 4.215 0.351 2.078 -0.2160 -0.4605 -0.2730 12762TIP3 H1 3391 4.194 0.262 2.052 -0.3856 -0.0033 -1.7743 12762TIP3 H2 3392 4.130 0.395 2.087 -0.1415 -0.4633 0.5881 12763TIP3 OH2 3393 6.993 10.751 11.351 0.6558 -0.0976 0.2191 12763TIP3 H1 3394 6.981 10.738 11.445 -1.9466 1.2040 0.1681 12763TIP3 H2 3395 6.913 10.795 11.322 2.5732 2.2416 -2.0858 12764TIP3 OH2 3396 3.393 11.805 1.638 -0.1470 0.1127 0.0360 12764TIP3 H1 3397 3.403 11.836 1.728 0.5651 0.4983 -0.1695 12764TIP3 H2 3398 3.466 11.845 1.590 1.8669 -3.1342 0.0641 12765TIP3 OH2 3399 6.216 3.659 10.272 -0.2961 -0.1605 0.0636 12765TIP3 H1 3400 6.238 3.695 10.358 -0.7586 2.5123 -0.8322 12765TIP3 H2 3401 6.187 3.735 10.221 0.8481 -1.4647 -2.7543 12766TIP3 OH2 3402 6.463 10.929 10.890 -0.1679 0.3198 0.6734 12766TIP3 H1 3403 6.556 10.949 10.882 0.2349 -1.4302 0.6053 12766TIP3 H2 3404 6.453 10.897 10.980 -1.0436 1.9984 1.2197 12767TIP3 OH2 3405 5.357 0.153 1.743 0.1701 -0.0899 0.6152 12767TIP3 H1 3406 5.292 0.175 1.676 -0.0453 -1.0105 0.5081 12767TIP3 H2 3407 5.407 0.080 1.705 1.6493 0.9585 0.4545 12768TIP3 OH2 3408 6.582 2.687 10.083 0.3317 -0.0065 0.0961 12768TIP3 H1 3409 6.643 2.720 10.149 1.9876 0.8282 -1.7492 12768TIP3 H2 3410 6.633 2.622 10.035 -1.4457 -2.0223 0.7506 12769TIP3 OH2 3411 10.078 1.385 3.731 0.4193 0.7549 -0.1548 12769TIP3 H1 3412 10.015 1.455 3.748 -0.0885 0.3662 -0.3965 12769TIP3 H2 3413 10.024 1.311 3.703 0.9923 0.4524 -0.4809 12770TIP3 OH2 3414 5.824 7.220 4.413 -0.3368 0.4650 -0.5183 12770TIP3 H1 3415 5.861 7.225 4.325 -2.0360 -1.8284 -1.4517 12770TIP3 H2 3416 5.899 7.196 4.469 0.3430 -0.2891 -1.7058 12771TIP3 OH2 3417 8.075 2.622 9.076 -0.1218 -0.1421 -0.3314 12771TIP3 H1 3418 8.027 2.585 9.150 -0.5844 -1.5514 -1.2910 12771TIP3 H2 3419 8.167 2.607 9.097 -0.2483 -0.4945 -0.0096 12772TIP3 OH2 3420 2.986 0.947 0.673 0.1631 0.2218 -0.2313 12772TIP3 H1 3421 3.026 1.031 0.699 1.3079 1.2894 -4.6534 12772TIP3 H2 3422 3.058 0.897 0.634 -1.5260 -0.3325 -2.9211 12773TIP3 OH2 3423 10.409 2.279 4.034 -0.1018 0.2632 -0.5247 12773TIP3 H1 3424 10.407 2.189 4.065 0.3901 -0.1198 -1.5648 12773TIP3 H2 3425 10.487 2.284 3.978 -1.2507 0.7566 -2.1587 12774TIP3 OH2 3426 4.897 0.884 3.290 0.0584 0.2725 -0.3210 12774TIP3 H1 3427 4.938 0.837 3.362 1.2334 1.0908 -0.4342 12774TIP3 H2 3428 4.966 0.940 3.255 -0.6353 0.2750 -1.7578 12775TIP3 OH2 3429 3.090 4.425 2.710 0.1204 0.2607 0.1865 12775TIP3 H1 3430 3.167 4.453 2.660 -0.4067 0.3678 -0.5758 12775TIP3 H2 3431 3.098 4.473 2.793 1.7428 -0.9799 0.8003 12776TIP3 OH2 3432 4.518 11.414 0.685 0.1812 0.3216 -0.3849 12776TIP3 H1 3433 4.464 11.336 0.699 0.1514 0.5202 0.6578 12776TIP3 H2 3434 4.484 11.451 0.603 -1.5153 0.6239 0.4135 12777TIP3 OH2 3435 3.773 8.700 11.622 0.6368 -0.2265 -0.6395 12777TIP3 H1 3436 3.825 8.758 11.677 -0.5161 -0.9045 1.2762 12777TIP3 H2 3437 3.834 8.631 11.596 1.1365 -0.0747 0.0934 12778TIP3 OH2 3438 3.370 0.217 3.386 -0.2741 -0.2540 -0.2393 12778TIP3 H1 3439 3.321 0.209 3.468 -0.8983 -1.0340 -0.6721 12778TIP3 H2 3440 3.417 0.133 3.378 0.8424 0.3323 -0.0228 12779TIP3 OH2 3441 8.928 7.947 12.336 -0.5679 -0.1689 0.1882 12779TIP3 H1 3442 8.857 7.981 12.391 -0.1447 0.5910 0.2796 12779TIP3 H2 3443 8.892 7.947 12.247 -0.3366 1.2355 0.0772 12780TIP3 OH2 3444 2.501 10.820 3.997 0.1450 0.1170 -0.0270 12780TIP3 H1 3445 2.438 10.750 3.982 1.5053 -1.0822 -0.3312 12780TIP3 H2 3446 2.558 10.818 3.920 0.8630 0.8561 0.4660 12781TIP3 OH2 3447 0.080 9.847 3.390 -0.7615 0.2661 -0.2641 12781TIP3 H1 3448 0.129 9.766 3.401 -0.9150 0.2242 0.1256 12781TIP3 H2 3449 0.069 9.855 3.295 0.3756 0.5085 -0.3870 12782TIP3 OH2 3450 3.263 9.736 12.201 0.4285 0.6255 0.1750 12782TIP3 H1 3451 3.323 9.787 12.256 -0.0934 -0.8811 2.2723 12782TIP3 H2 3452 3.319 9.669 12.161 0.8148 1.7453 -1.2714 12783TIP3 OH2 3453 5.094 6.453 9.916 0.4012 0.0140 -0.1233 12783TIP3 H1 3454 5.112 6.466 10.009 -2.5499 0.1568 0.5251 12783TIP3 H2 3455 5.132 6.368 9.896 1.4055 0.1439 1.1198 12784TIP3 OH2 3456 4.377 9.588 11.835 0.4043 0.3970 0.1888 12784TIP3 H1 3457 4.408 9.540 11.912 1.2860 0.6626 0.0025 12784TIP3 H2 3458 4.328 9.523 11.785 -0.7002 0.3629 1.2539 12785TIP3 OH2 3459 8.976 6.162 1.927 -0.1936 -0.3173 0.2322 12785TIP3 H1 3460 8.892 6.136 1.965 0.7568 -1.7728 1.4774 12785TIP3 H2 3461 9.024 6.201 2.000 0.5457 -0.3217 -0.2385 12786TIP3 OH2 3462 8.587 11.561 11.137 0.1400 -0.1530 0.7776 12786TIP3 H1 3463 8.499 11.564 11.172 -0.8458 -1.4063 -1.3860 12786TIP3 H2 3464 8.597 11.472 11.103 1.4550 0.5540 -0.8582 12787TIP3 OH2 3465 8.112 1.141 3.550 -0.1223 -0.1582 0.5355 12787TIP3 H1 3466 8.051 1.084 3.597 -1.2266 0.7146 0.1918 12787TIP3 H2 3467 8.197 1.098 3.561 -0.9764 -2.1875 -0.1791 12788TIP3 OH2 3468 8.173 5.808 13.075 -0.2344 -0.4036 -0.0138 12788TIP3 H1 3469 8.265 5.821 13.052 -0.3247 2.4090 0.9384 12788TIP3 H2 3470 8.176 5.741 13.143 1.2702 0.6399 1.0081 12789TIP3 OH2 3471 11.528 5.240 1.007 -0.1339 -0.2716 -0.0864 12789TIP3 H1 3472 11.553 5.150 0.987 0.5952 0.1339 -1.0910 12789TIP3 H2 3473 11.443 5.251 0.964 -0.9293 -0.8963 1.2538 12790TIP3 OH2 3474 4.475 5.717 3.742 0.0815 0.7243 -0.0902 12790TIP3 H1 3475 4.462 5.811 3.756 2.0245 1.2745 -1.4874 12790TIP3 H2 3476 4.539 5.712 3.671 1.3408 -1.6268 1.0725 12791TIP3 OH2 3477 0.041 4.259 11.975 -0.0507 0.1417 -0.2663 12791TIP3 H1 3478 0.026 4.336 12.029 0.9543 0.4460 -0.4052 12791TIP3 H2 3479 12.225 4.204 11.989 -1.3885 1.7343 -1.1504 12792TIP3 OH2 3480 2.974 5.494 4.565 -0.5332 -0.1102 0.0352 12792TIP3 H1 3481 2.972 5.490 4.470 0.8848 0.4943 -0.0377 12792TIP3 H2 3482 3.061 5.528 4.586 -1.1650 0.6731 1.5100 12793TIP3 OH2 3483 0.474 10.337 1.596 -0.6891 0.1328 -0.3690 12793TIP3 H1 3484 0.389 10.297 1.610 -0.9484 0.9325 0.3800 12793TIP3 H2 3485 0.537 10.265 1.607 -1.1577 -0.1079 0.7917 12794TIP3 OH2 3486 5.185 9.571 11.344 0.1793 0.0605 0.4855 12794TIP3 H1 3487 5.263 9.606 11.387 1.2078 -1.8195 0.2860 12794TIP3 H2 3488 5.174 9.484 11.382 -2.0618 0.3989 0.7476 12795TIP3 OH2 3489 7.211 2.729 13.073 -0.5763 0.0940 0.0500 12795TIP3 H1 3490 7.263 2.805 13.098 1.1733 -1.7176 2.3051 12795TIP3 H2 3491 7.275 2.664 13.045 -1.9410 -0.9935 -0.6645 12796TIP3 OH2 3492 11.164 11.504 13.371 0.5402 -0.5694 0.5300 12796TIP3 H1 3493 11.244 11.556 13.380 -0.2147 0.4140 2.1307 12796TIP3 H2 3494 11.149 11.498 13.277 2.3609 -0.6000 0.2021 12797TIP3 OH2 3495 11.136 7.268 12.602 -0.4495 -0.0852 0.8301 12797TIP3 H1 3496 11.157 7.302 12.515 0.7540 2.2185 1.9294 12797TIP3 H2 3497 11.116 7.176 12.587 0.3456 0.0749 -1.7813 12798TIP3 OH2 3498 10.724 6.386 12.961 0.1199 -0.2484 -0.1280 12798TIP3 H1 3499 10.680 6.420 13.039 0.0889 0.0327 -0.2650 12798TIP3 H2 3500 10.653 6.361 12.903 0.1406 -0.0563 -0.2372 12799TIP3 OH2 3501 9.077 0.274 13.152 0.2476 -0.3342 0.2746 12799TIP3 H1 3502 9.032 0.350 13.117 -1.3079 -1.2922 0.1072 12799TIP3 H2 3503 9.057 0.275 13.246 0.0988 -0.6187 0.2457 12800TIP3 OH2 3504 6.311 1.028 11.977 -0.3177 0.3245 0.2108 12800TIP3 H1 3505 6.293 0.941 11.943 2.7731 -0.3167 -0.0745 12800TIP3 H2 3506 6.355 1.013 12.061 -0.4999 1.6495 0.5736 12801TIP3 OH2 3507 10.442 3.896 3.906 0.3115 0.4736 0.1601 12801TIP3 H1 3508 10.445 3.851 3.822 0.6286 0.7474 0.0186 12801TIP3 H2 3509 10.402 3.834 3.966 -2.9860 1.3871 -0.8737 12802TIP3 OH2 3510 2.405 2.768 2.468 0.5550 -0.0619 -0.0940 12802TIP3 H1 3511 2.428 2.679 2.492 -2.1653 -0.9422 -0.4008 12802TIP3 H2 3512 2.321 2.783 2.511 -0.0170 1.6186 -1.6727 12803TIP3 OH2 3513 3.815 10.107 0.258 -0.9737 0.9245 -0.3808 12803TIP3 H1 3514 3.887 10.077 0.314 -1.1419 0.6420 -0.3092 12803TIP3 H2 3515 3.856 10.126 0.174 -0.5716 2.2361 0.1020 12804TIP3 OH2 3516 9.533 9.420 10.841 -0.0783 -0.2980 0.0422 12804TIP3 H1 3517 9.474 9.387 10.773 1.1830 -2.9187 0.0983 12804TIP3 H2 3518 9.620 9.392 10.812 0.5127 -1.3597 2.6237 12805TIP3 OH2 3519 4.701 11.922 11.734 0.5201 -0.0240 -0.2863 12805TIP3 H1 3520 4.736 11.983 11.668 1.6206 -2.0623 -1.6796 12805TIP3 H2 3521 4.758 11.846 11.729 -2.1913 -2.2249 -0.3889 12806TIP3 OH2 3522 4.041 10.064 12.485 -0.0602 0.4643 0.2815 12806TIP3 H1 3523 3.972 10.120 12.519 -1.8496 -0.9191 -0.8691 12806TIP3 H2 3524 4.018 10.050 12.393 1.7343 -0.0986 -0.1236 12807TIP3 OH2 3525 12.161 4.065 13.238 0.2225 0.4614 0.0852 12807TIP3 H1 3526 12.235 4.012 13.271 -1.1089 -0.3350 1.9934 12807TIP3 H2 3527 12.198 4.152 13.225 1.9881 -0.4036 -1.1135 12808TIP3 OH2 3528 6.617 7.833 13.421 -0.8372 0.6775 -0.1091 12808TIP3 H1 3529 6.657 7.885 13.491 0.9774 -0.5197 -0.1965 12808TIP3 H2 3530 6.588 7.753 13.464 0.9199 -0.3738 -0.7804 12809TIP3 OH2 3531 6.780 8.305 10.256 -0.3983 -0.2052 0.2816 12809TIP3 H1 3532 6.851 8.357 10.219 -0.4136 -0.7642 -0.5590 12809TIP3 H2 3533 6.823 8.230 10.296 -0.5516 -1.1619 -1.2540 12810TIP3 OH2 3534 7.034 9.422 12.930 0.6463 -0.2543 -0.4408 12810TIP3 H1 3535 7.066 9.345 12.883 0.9426 -1.3506 1.4737 12810TIP3 H2 3536 7.105 9.485 12.925 1.4379 -1.0766 0.1323 12811TIP3 OH2 3537 12.119 7.274 13.126 0.2097 -0.7745 0.5707 12811TIP3 H1 3538 12.163 7.338 13.071 0.0656 -1.7877 -0.7630 12811TIP3 H2 3539 12.040 7.319 13.156 -0.9707 -0.9510 -2.0304 12812TIP3 OH2 3540 4.583 11.424 12.272 -0.2770 -0.8067 -0.2210 12812TIP3 H1 3541 4.553 11.425 12.363 -0.9894 0.3451 -0.4422 12812TIP3 H2 3542 4.658 11.365 12.272 1.1370 0.8732 1.5794 12813TIP3 OH2 3543 10.272 7.567 12.500 0.2976 -0.6196 0.7406 12813TIP3 H1 3544 10.327 7.637 12.465 0.7419 -0.6966 1.2774 12813TIP3 H2 3545 10.320 7.535 12.577 0.1827 -1.6098 0.4170 12814TIP3 OH2 3546 10.215 4.485 12.190 0.2218 -0.4985 0.6905 12814TIP3 H1 3547 10.196 4.420 12.122 -0.2807 2.1016 -1.8402 12814TIP3 H2 3548 10.294 4.529 12.159 -1.8418 2.9916 -0.1334 12815TIP3 OH2 3549 1.264 7.496 11.060 -0.1145 0.2842 0.2582 12815TIP3 H1 3550 1.203 7.568 11.048 -0.4572 0.3838 2.2459 12815TIP3 H2 3551 1.307 7.486 10.975 -0.5813 2.3264 -0.2636 12816TIP3 OH2 3552 8.722 10.667 13.104 -0.1923 0.0679 -0.4558 12816TIP3 H1 3553 8.671 10.670 13.185 -1.3720 0.6239 -1.2045 12816TIP3 H2 3554 8.810 10.693 13.131 -0.5785 0.2908 0.6503 12817TIP3 OH2 3555 5.201 11.805 3.202 0.1703 0.1640 -0.7590 12817TIP3 H1 3556 5.230 11.883 3.154 2.6139 -0.1838 0.0243 12817TIP3 H2 3557 5.263 11.736 3.176 -1.1818 -1.2232 -0.4857 12818TIP3 OH2 3558 6.212 6.785 12.626 -0.1071 0.8794 -0.1329 12818TIP3 H1 3559 6.163 6.866 12.641 0.8848 1.5970 -0.6771 12818TIP3 H2 3560 6.230 6.785 12.532 1.6838 1.0990 0.1749 12819TIP3 OH2 3561 7.144 1.119 9.314 0.3198 -0.4681 -0.7621 12819TIP3 H1 3562 7.208 1.099 9.246 0.2749 0.0767 -0.9680 12819TIP3 H2 3563 7.059 1.104 9.272 0.2572 0.9688 -1.2008 12820TIP3 OH2 3564 5.154 8.492 10.725 -0.3963 -0.6923 -0.0861 12820TIP3 H1 3565 5.076 8.506 10.778 0.6039 0.0704 1.2633 12820TIP3 H2 3566 5.162 8.572 10.672 1.3604 0.9697 2.4051 12821TIP3 OH2 3567 2.616 12.076 2.397 -0.2772 0.3986 -0.1482 12821TIP3 H1 3568 2.659 12.014 2.455 1.4315 -1.2194 -2.9210 12821TIP3 H2 3569 2.658 12.160 2.416 1.2956 -0.3835 -0.0384 12822TIP3 OH2 3570 9.952 6.928 13.648 0.1361 -0.4428 -0.2784 12822TIP3 H1 3571 9.890 6.954 13.716 -0.0462 -0.1942 -0.5374 12822TIP3 H2 3572 9.899 6.918 13.570 0.6183 1.2356 -0.8677 12823TIP3 OH2 3573 5.180 9.788 3.411 0.2307 -0.4808 -0.2514 12823TIP3 H1 3574 5.228 9.871 3.409 -1.5850 0.6666 1.0343 12823TIP3 H2 3575 5.233 9.731 3.465 1.1049 0.0992 -0.4718 12824TIP3 OH2 3576 11.834 2.277 12.334 -0.3165 -0.7262 0.1848 12824TIP3 H1 3577 11.761 2.283 12.272 -0.3432 -0.0568 0.2814 12824TIP3 H2 3578 11.793 2.259 12.418 -0.3214 -1.0491 0.1144 12825TIP3 OH2 3579 0.791 2.846 9.236 -0.2134 -0.5638 -0.1817 12825TIP3 H1 3580 0.751 2.928 9.267 2.4271 0.7991 -0.0488 12825TIP3 H2 3581 0.765 2.841 9.144 -1.4311 -0.2759 0.1201 12826TIP3 OH2 3582 4.645 8.264 4.257 -0.3304 -0.6375 -0.0766 12826TIP3 H1 3583 4.687 8.180 4.238 1.5726 0.2456 -0.0265 12826TIP3 H2 3584 4.626 8.260 4.350 0.4466 -0.7524 0.0908 12827TIP3 OH2 3585 4.081 5.893 13.492 0.4219 -0.0906 -0.3489 12827TIP3 H1 3586 4.154 5.879 13.552 0.7040 2.3889 0.0081 12827TIP3 H2 3587 4.009 5.921 13.548 -0.3244 -0.9696 -0.8580 12828TIP3 OH2 3588 10.810 7.158 0.424 -0.6859 0.2857 -0.1215 12828TIP3 H1 3589 10.773 7.231 0.474 -2.0713 -0.4880 0.0432 12828TIP3 H2 3590 10.869 7.199 0.361 -0.3116 1.4269 0.9284 12829TIP3 OH2 3591 1.027 1.336 12.411 0.6835 -0.0035 0.3307 12829TIP3 H1 3592 1.043 1.292 12.328 -0.6415 -1.3470 0.7327 12829TIP3 H2 3593 0.941 1.378 12.400 0.3387 -0.4687 1.0949 12830TIP3 OH2 3594 11.871 10.455 10.083 0.4479 -0.0423 0.6540 12830TIP3 H1 3595 11.841 10.546 10.087 3.2676 0.9579 1.8058 12830TIP3 H2 3596 11.846 10.417 10.167 2.1472 0.7665 1.5824 12831TIP3 OH2 3597 2.941 6.686 11.500 -0.3782 0.1625 0.5838 12831TIP3 H1 3598 2.973 6.629 11.430 -0.3718 1.7425 -0.7349 12831TIP3 H2 3599 3.016 6.694 11.559 -0.6247 -1.8126 1.2613 12832TIP3 OH2 3600 5.246 10.093 4.027 0.2965 -0.2958 0.3876 12832TIP3 H1 3601 5.169 10.088 3.970 1.5439 -0.9494 -1.3297 12832TIP3 H2 3602 5.292 10.172 3.998 0.8643 -0.5452 0.5843 12833TIP3 OH2 3603 0.464 4.093 9.977 -0.6762 0.4076 -0.5017 12833TIP3 H1 3604 0.507 4.146 9.910 -1.7843 1.6555 -0.2806 12833TIP3 H2 3605 0.467 4.004 9.943 1.0882 0.6010 -0.9700 12834TIP3 OH2 3606 6.641 6.180 12.902 -0.1779 0.5406 0.4014 12834TIP3 H1 3607 6.676 6.091 12.910 -1.9187 -0.5362 -2.4529 12834TIP3 H2 3608 6.716 6.231 12.871 0.5032 -0.2223 0.7255 12835TIP3 OH2 3609 9.465 6.073 2.624 -0.3445 0.0751 0.1516 12835TIP3 H1 3610 9.404 6.132 2.579 -0.9589 0.3435 1.2886 12835TIP3 H2 3611 9.423 5.987 2.620 -1.2510 0.4067 1.6513 12836TIP3 OH2 3612 9.447 4.164 0.558 -0.0382 -1.1570 0.2965 12836TIP3 H1 3613 9.355 4.187 0.568 0.0597 -0.2851 -0.6432 12836TIP3 H2 3614 9.454 4.134 0.467 0.2083 -3.2492 0.9386 12837TIP3 OH2 3615 9.175 6.249 9.892 0.0177 0.2624 -0.0879 12837TIP3 H1 3616 9.243 6.300 9.937 -0.0910 0.8771 -0.6193 12837TIP3 H2 3617 9.172 6.167 9.941 0.8427 0.3967 0.2108 12838TIP3 OH2 3618 1.549 2.802 4.210 0.1499 0.5199 0.1511 12838TIP3 H1 3619 1.454 2.805 4.210 0.1449 0.8423 -1.2783 12838TIP3 H2 3620 1.573 2.762 4.127 1.2593 -0.4545 0.8935 12839TIP3 OH2 3621 0.492 10.679 2.388 0.3337 -0.8659 -0.2314 12839TIP3 H1 3622 0.498 10.775 2.385 0.1127 -0.7420 1.8029 12839TIP3 H2 3623 0.575 10.649 2.350 0.6035 0.1311 -0.4781 12840TIP3 OH2 3624 7.586 1.458 0.249 0.0850 0.6964 0.0088 12840TIP3 H1 3625 7.510 1.442 0.193 1.3965 -2.4883 -1.0971 12840TIP3 H2 3626 7.619 1.543 0.221 -2.2641 1.5448 -0.3926 12841TIP3 OH2 3627 5.707 5.264 10.299 -0.1750 0.4151 0.0036 12841TIP3 H1 3628 5.776 5.330 10.293 -1.5159 1.7957 -1.2251 12841TIP3 H2 3629 5.627 5.310 10.273 -1.4884 -1.2499 0.8569 12842TIP3 OH2 3630 7.433 4.045 1.587 0.3284 0.0446 -0.2210 12842TIP3 H1 3631 7.366 4.105 1.621 1.0916 0.1069 1.2672 12842TIP3 H2 3632 7.422 3.965 1.638 -0.8456 -1.2401 -2.3646 12843TIP3 OH2 3633 6.779 9.930 13.846 -0.0296 0.2874 0.2574 12843TIP3 H1 3634 6.835 9.988 13.899 -0.9309 3.3623 -1.9127 12843TIP3 H2 3635 6.836 9.900 13.775 0.2756 -1.1722 1.0660 12844TIP3 OH2 3636 1.852 7.934 11.980 0.8244 -0.1720 -0.0710 12844TIP3 H1 3637 1.794 7.945 11.905 0.7115 1.3521 0.2200 12844TIP3 H2 3638 1.938 7.962 11.948 1.2104 -1.4222 -0.1913 12845TIP3 OH2 3639 9.807 6.108 9.444 0.1498 -0.2332 -0.8289 12845TIP3 H1 3640 9.847 6.145 9.366 -1.4246 2.3377 -0.5554 12845TIP3 H2 3641 9.719 6.145 9.445 0.0606 -0.3017 2.0459 12846TIP3 OH2 3642 4.274 9.779 14.087 0.3548 0.0491 -0.3522 12846TIP3 H1 3643 4.280 9.718 14.161 2.1014 0.3612 -0.1876 12846TIP3 H2 3644 4.290 9.724 14.010 -0.7802 -0.1569 -0.4497 12847TIP3 OH2 3645 6.916 10.962 11.584 0.6092 0.0670 0.3539 12847TIP3 H1 3646 6.839 10.914 11.553 0.4380 -0.0857 0.9988 12847TIP3 H2 3647 6.882 11.020 11.653 0.6009 1.9629 -1.1404 12848TIP3 OH2 3648 0.783 2.125 12.994 -0.6475 -0.1562 0.0715 12848TIP3 H1 3649 0.833 2.088 12.921 -1.3287 0.5997 -0.8008 12848TIP3 H2 3650 0.812 2.216 12.999 -2.0959 0.3821 -0.6422 12849TIP3 OH2 3651 5.615 11.352 9.102 0.4287 0.4902 0.2022 12849TIP3 H1 3652 5.521 11.353 9.122 0.2337 1.5700 -0.6281 12849TIP3 H2 3653 5.645 11.440 9.125 1.0401 0.4375 -0.3511 12850TIP3 OH2 3654 2.976 9.532 11.284 -0.2622 -0.1555 -0.6039 12850TIP3 H1 3655 3.048 9.469 11.276 2.1404 2.6226 -2.7400 12850TIP3 H2 3656 2.995 9.579 11.365 -2.0337 -1.9309 0.9666 12851TIP3 OH2 3657 0.243 9.206 10.284 -0.0536 0.2318 -0.2293 12851TIP3 H1 3658 0.224 9.233 10.194 0.6729 0.1588 -0.4050 12851TIP3 H2 3659 0.239 9.288 10.334 4.1557 1.1818 -1.0760 12852TIP3 OH2 3660 11.437 5.619 12.198 0.3094 -0.2217 -0.1981 12852TIP3 H1 3661 11.512 5.587 12.249 1.1206 1.6169 -0.1266 12852TIP3 H2 3662 11.375 5.649 12.264 0.9438 1.2525 -0.2215 12853TIP3 OH2 3663 7.974 2.375 5.166 0.3768 -0.7843 -0.1147 12853TIP3 H1 3664 7.949 2.344 5.253 2.3408 0.4871 0.9755 12853TIP3 H2 3665 7.988 2.469 5.177 0.1759 -0.4894 -1.9519 12854TIP3 OH2 3666 4.598 11.407 1.606 0.5473 0.5217 0.1730 12854TIP3 H1 3667 4.594 11.352 1.528 2.6559 1.5964 -0.7713 12854TIP3 H2 3668 4.583 11.346 1.679 -0.4923 -0.6757 -1.0043 12855TIP3 OH2 3669 9.076 5.485 13.922 0.1537 -0.0502 -0.3600 12855TIP3 H1 3670 9.011 5.445 13.864 -0.6588 0.7984 -0.0648 12855TIP3 H2 3671 9.074 5.432 14.002 -0.7215 0.3984 -0.0725 12856TIP3 OH2 3672 1.723 11.806 11.608 -0.0311 0.2641 -0.6030 12856TIP3 H1 3673 1.646 11.862 11.601 -0.2493 0.1703 0.7683 12856TIP3 H2 3674 1.764 11.831 11.691 1.1326 -0.0547 -1.0544 12857TIP3 OH2 3675 10.585 5.074 0.292 -0.3990 -0.2454 0.0432 12857TIP3 H1 3676 10.591 4.979 0.301 -1.1216 -0.4497 -1.4748 12857TIP3 H2 3677 10.610 5.107 0.379 1.5668 -1.7384 0.1186 12858TIP3 OH2 3678 4.755 3.705 3.509 -0.2621 -0.1782 -0.7852 12858TIP3 H1 3679 4.732 3.776 3.569 1.0333 -2.0203 2.0904 12858TIP3 H2 3680 4.849 3.714 3.496 -0.3126 -0.5941 -1.5021 12859TIP3 OH2 3681 4.808 0.460 11.016 -0.1982 0.5567 -0.2419 12859TIP3 H1 3682 4.720 0.439 10.985 -0.9750 0.2032 2.0007 12859TIP3 H2 3683 4.794 0.520 11.089 1.4326 0.5573 0.1145 12860TIP3 OH2 3684 0.855 6.388 11.603 0.1815 -0.0610 -0.2503 12860TIP3 H1 3685 0.803 6.396 11.523 0.5158 1.4213 -0.3356 12860TIP3 H2 3686 0.802 6.431 11.671 -0.2163 -1.5211 0.4244 12861TIP3 OH2 3687 0.457 8.186 13.920 0.3032 0.2121 0.2002 12861TIP3 H1 3688 0.440 8.191 14.014 0.6247 -1.1597 0.3511 12861TIP3 H2 3689 0.426 8.099 13.894 1.8396 -0.1443 -0.5943 12862TIP3 OH2 3690 3.298 11.958 2.352 0.3584 0.0585 -0.2161 12862TIP3 H1 3691 3.302 11.877 2.403 1.1993 1.5997 2.3606 12862TIP3 H2 3692 3.206 11.969 2.332 0.1675 -1.2712 -0.1918 12863TIP3 OH2 3693 8.413 7.133 10.158 -0.1516 0.1257 -0.2933 12863TIP3 H1 3694 8.331 7.097 10.123 -0.8806 1.7674 -0.3714 12863TIP3 H2 3695 8.452 7.180 10.085 2.3507 -2.8488 -1.1073 12864TIP3 OH2 3696 7.781 3.673 10.573 0.5023 -0.3652 -0.4344 12864TIP3 H1 3697 7.798 3.580 10.589 -2.8272 -0.9014 0.8763 12864TIP3 H2 3698 7.810 3.716 10.654 -1.1551 -0.8259 0.4565 12865TIP3 OH2 3699 0.132 8.362 4.754 -0.0565 -0.8200 -0.3693 12865TIP3 H1 3700 0.139 8.295 4.823 -0.9409 -1.4180 -0.8397 12865TIP3 H2 3701 0.085 8.319 4.683 -1.7847 0.6468 -0.2063 12866TIP3 OH2 3702 7.776 9.752 11.506 0.5697 0.1096 0.4766 12866TIP3 H1 3703 7.802 9.810 11.577 0.7330 0.6138 0.0094 12866TIP3 H2 3704 7.684 9.774 11.490 -0.2784 -1.8224 2.2726 12867TIP3 OH2 3705 4.863 0.762 8.963 0.0649 0.6580 0.0103 12867TIP3 H1 3706 4.894 0.763 8.873 -1.1133 0.3125 -0.4208 12867TIP3 H2 3707 4.889 0.847 8.999 2.7382 -0.1435 0.1590 12868TIP3 OH2 3708 0.082 3.738 4.631 -0.7361 -0.2154 -0.2471 12868TIP3 H1 3709 0.089 3.723 4.725 1.8140 0.6912 -0.2038 12868TIP3 H2 3710 0.083 3.651 4.592 1.3214 -0.5781 0.4914 12869TIP3 OH2 3711 0.328 6.224 3.658 0.2195 -0.0669 0.0262 12869TIP3 H1 3712 0.415 6.184 3.654 -0.4083 -1.4436 -0.6944 12869TIP3 H2 3713 0.340 6.312 3.623 1.2389 -0.4077 -0.5206 12870TIP3 OH2 3714 7.647 5.941 9.608 -0.1532 0.2226 -0.3069 12870TIP3 H1 3715 7.741 5.951 9.624 0.6039 -2.5068 -2.1317 12870TIP3 H2 3716 7.625 5.858 9.650 -1.3157 0.0157 -1.2641 12871TIP3 OH2 3717 5.933 4.957 9.086 -0.3066 0.4393 0.0339 12871TIP3 H1 3718 5.970 4.883 9.135 -1.6783 -0.9579 -0.9727 12871TIP3 H2 3719 5.983 4.958 9.004 -2.1406 -1.2449 -1.1869 12872TIP3 OH2 3720 2.545 0.358 1.598 -0.1205 -0.1689 -0.1125 12872TIP3 H1 3721 2.536 0.413 1.519 0.0373 -0.0136 -0.0240 12872TIP3 H2 3722 2.463 0.310 1.603 -0.0103 -0.4034 -0.5431 12873TIP3 OH2 3723 9.235 8.913 1.956 -0.3688 0.0577 -0.1483 12873TIP3 H1 3724 9.280 8.989 1.993 0.5965 -0.8634 0.6500 12873TIP3 H2 3725 9.295 8.880 1.889 -0.3014 -0.5992 0.2295 12874TIP3 OH2 3726 1.536 2.495 10.796 0.2030 -0.1477 0.1638 12874TIP3 H1 3727 1.610 2.550 10.768 -0.0145 -0.0819 -0.2853 12874TIP3 H2 3728 1.559 2.407 10.766 -0.2968 0.0245 -0.7365 12875TIP3 OH2 3729 6.728 2.686 9.162 -0.3063 -0.3024 -0.2719 12875TIP3 H1 3730 6.691 2.599 9.153 -0.5609 -0.0387 -2.0192 12875TIP3 H2 3731 6.819 2.676 9.134 0.6284 -0.6249 2.5446 12876TIP3 OH2 3732 7.670 8.646 0.528 -0.1620 -0.1620 -0.2060 12876TIP3 H1 3733 7.603 8.598 0.479 -0.2591 -1.9687 1.5435 12876TIP3 H2 3734 7.621 8.705 0.585 -0.2424 -0.7591 0.3543 12877TIP3 OH2 3735 5.907 5.888 0.115 -0.1436 0.2544 0.3972 12877TIP3 H1 3736 5.997 5.865 0.091 -0.5481 -1.7588 0.6496 12877TIP3 H2 3737 5.916 5.932 0.200 0.6402 0.6066 0.1410 12878TIP3 OH2 3738 4.646 6.148 14.135 -0.4007 -0.4297 -0.1976 12878TIP3 H1 3739 4.564 6.172 14.178 0.1552 2.7604 -0.6838 12878TIP3 H2 3740 4.622 6.137 14.043 -0.1466 1.8664 -0.5890 12879TIP3 OH2 3741 7.207 7.249 12.433 0.0615 0.8602 -0.3845 12879TIP3 H1 3742 7.151 7.283 12.363 1.1704 0.7766 -1.3407 12879TIP3 H2 3743 7.187 7.156 12.436 -0.7234 1.0266 0.1341 12880TIP3 OH2 3744 4.128 2.069 10.144 -0.1061 0.4081 -0.1023 12880TIP3 H1 3745 4.175 2.054 10.062 -0.4333 0.2910 -0.2669 12880TIP3 H2 3746 4.038 2.040 10.127 -0.2577 0.6929 0.1914 12881TIP3 OH2 3747 11.052 4.516 9.960 -0.2214 0.7141 0.2112 12881TIP3 H1 3748 10.977 4.513 10.020 -0.4424 -1.5044 -0.1074 12881TIP3 H2 3749 11.017 4.489 9.876 0.4240 2.2901 -0.6082 12882TIP3 OH2 3750 4.798 7.396 11.502 0.3679 -0.1810 -0.2580 12882TIP3 H1 3751 4.888 7.396 11.534 1.0623 1.6719 -1.9597 12882TIP3 H2 3752 4.803 7.445 11.419 -2.5688 2.0066 0.7105 12883TIP3 OH2 3753 12.126 10.874 10.260 0.2524 -0.2117 -0.0863 12883TIP3 H1 3754 12.099 10.917 10.341 -3.1726 -2.3052 0.0717 12883TIP3 H2 3755 12.110 10.781 10.275 -0.1723 -0.7181 -3.0397 12884TIP3 OH2 3756 6.335 2.213 3.776 -0.0082 -0.0616 -0.3817 12884TIP3 H1 3757 6.291 2.293 3.807 0.5643 0.8317 -1.7354 12884TIP3 H2 3758 6.307 2.145 3.836 0.1072 1.3121 1.3094 12885TIP3 OH2 3759 7.249 3.068 0.858 -0.5828 -0.2712 -0.1373 12885TIP3 H1 3760 7.344 3.052 0.862 -0.6021 -0.8724 -1.6019 12885TIP3 H2 3761 7.211 2.989 0.897 -0.4981 0.6984 2.0868 12886TIP3 OH2 3762 0.533 6.881 12.460 -0.6703 -0.2512 0.5918 12886TIP3 H1 3763 0.512 6.826 12.535 1.8110 -2.1800 -0.0091 12886TIP3 H2 3764 0.478 6.847 12.389 -0.2658 -0.9711 0.6159 12887TIP3 OH2 3765 9.894 11.002 9.309 -0.1802 0.4448 -0.1769 12887TIP3 H1 3766 9.849 10.960 9.383 -0.5966 1.1180 -0.0415 12887TIP3 H2 3767 9.892 11.095 9.330 -1.6990 0.8153 -1.7617 12888TIP3 OH2 3768 0.881 4.914 11.265 -0.4489 0.2802 -0.0947 12888TIP3 H1 3769 0.964 4.962 11.264 -0.7921 0.9419 1.2173 12888TIP3 H2 3770 0.901 4.832 11.310 -0.6497 0.7597 0.8981 12889TIP3 OH2 3771 10.018 12.006 11.716 0.5158 -0.7198 -0.7891 12889TIP3 H1 3772 10.063 12.016 11.800 1.0576 -0.9378 -1.0406 12889TIP3 H2 3773 10.006 12.095 11.684 -0.2307 -0.6090 -0.2056 12890TIP3 OH2 3774 3.516 3.889 4.375 -0.6013 0.4627 0.0159 12890TIP3 H1 3775 3.599 3.862 4.413 -0.5686 0.5265 -0.0111 12890TIP3 H2 3776 3.524 3.866 4.282 0.0313 1.9947 -0.3253 12891TIP3 OH2 3777 9.757 4.146 12.646 -0.3006 -0.1840 -0.0799 12891TIP3 H1 3778 9.811 4.157 12.567 -0.6379 0.8039 -0.1831 12891TIP3 H2 3779 9.813 4.177 12.717 -0.1179 -0.7610 0.0295 12892TIP3 OH2 3780 11.710 10.568 4.378 0.2376 0.5215 0.2952 12892TIP3 H1 3781 11.623 10.608 4.381 1.4384 3.7404 -1.9680 12892TIP3 H2 3782 11.707 10.513 4.299 -0.1630 -0.6952 1.1268 12893TIP3 OH2 3783 11.559 1.249 9.249 0.3287 0.2441 0.0884 12893TIP3 H1 3784 11.496 1.248 9.321 0.1221 -0.1512 -0.0922 12893TIP3 H2 3785 11.504 1.257 9.170 0.4616 -0.7359 -0.1110 12894TIP3 OH2 3786 7.030 0.856 0.970 -0.4418 0.0399 0.1439 12894TIP3 H1 3787 6.970 0.822 1.036 -2.0562 0.6805 -0.9355 12894TIP3 H2 3788 7.061 0.779 0.923 -1.1294 -0.2433 0.1442 12895TIP3 OH2 3789 11.704 7.139 13.931 -0.6864 0.1204 0.1543 12895TIP3 H1 3790 11.788 7.182 13.913 -0.4555 0.1873 1.3232 12895TIP3 H2 3791 11.672 7.181 14.011 -0.2779 -2.0963 1.5563 12896TIP3 OH2 3792 6.318 3.344 2.574 0.2599 -0.0613 -0.3057 12896TIP3 H1 3793 6.247 3.408 2.574 1.0901 0.8987 -0.5100 12896TIP3 H2 3794 6.309 3.298 2.658 -0.0694 0.6531 0.0614 12897TIP3 OH2 3795 8.716 3.396 0.365 -0.0655 -0.4277 0.3958 12897TIP3 H1 3796 8.646 3.399 0.299 0.7723 2.3751 -0.4913 12897TIP3 H2 3797 8.685 3.452 0.436 0.7902 -0.0952 0.5179 12898TIP3 OH2 3798 8.618 11.931 12.557 0.1397 0.4737 -0.3073 12898TIP3 H1 3799 8.524 11.912 12.553 0.1292 -0.1856 1.7198 12898TIP3 H2 3800 8.623 12.027 12.556 -0.7115 0.5669 1.0773 12899TIP3 OH2 3801 0.227 2.036 2.325 -0.0574 0.1722 0.1314 12899TIP3 H1 3802 0.188 2.063 2.242 0.6912 1.1907 0.0783 12899TIP3 H2 3803 0.166 1.973 2.362 -0.1070 -0.7909 -1.4877 12900TIP3 OH2 3804 1.655 5.312 1.744 -0.1846 -0.2661 0.0220 12900TIP3 H1 3805 1.722 5.244 1.750 0.0641 -0.2601 -1.9016 12900TIP3 H2 3806 1.697 5.391 1.779 0.1346 -0.7004 0.6252 12901TIP3 OH2 3807 0.832 1.492 11.197 0.3374 -0.3670 0.2693 12901TIP3 H1 3808 0.842 1.515 11.105 -3.3098 -0.9274 -0.4216 12901TIP3 H2 3809 0.843 1.397 11.200 3.2549 -0.0939 1.0105 12902TIP3 OH2 3810 5.105 6.900 2.304 0.3639 -0.0796 0.7591 12902TIP3 H1 3811 5.120 6.808 2.280 -0.1458 0.2537 -0.9247 12902TIP3 H2 3812 5.168 6.949 2.252 -0.6520 0.6607 0.1880 12903TIP3 OH2 3813 0.405 11.982 10.805 -0.6957 -0.0941 -0.9270 12903TIP3 H1 3814 0.427 11.926 10.880 -0.9244 0.9676 -0.0267 12903TIP3 H2 3815 0.358 12.056 10.845 -1.6699 0.0208 -2.2417 12904TIP3 OH2 3816 7.321 4.457 9.849 0.2592 -0.3131 -0.0669 12904TIP3 H1 3817 7.376 4.535 9.853 -0.5409 0.3708 -1.6919 12904TIP3 H2 3818 7.237 4.485 9.885 0.3236 -0.7713 0.4557 12905TIP3 OH2 3819 5.451 11.853 12.672 -0.5876 -0.0828 0.9468 12905TIP3 H1 3820 5.360 11.829 12.691 -0.5352 0.5957 2.1614 12905TIP3 H2 3821 5.499 11.822 12.749 0.5227 -2.0872 -0.4680 12906TIP3 OH2 3822 5.166 1.630 11.172 -0.1713 0.5839 0.4534 12906TIP3 H1 3823 5.159 1.536 11.153 0.9451 0.5315 0.2411 12906TIP3 H2 3824 5.111 1.643 11.249 -0.8257 -0.1302 0.1187 12907TIP3 OH2 3825 9.380 8.354 1.466 -0.8724 -0.4378 -0.1338 12907TIP3 H1 3826 9.465 8.310 1.463 -0.6493 -0.0079 -0.2871 12907TIP3 H2 3827 9.316 8.283 1.467 -0.4898 -0.7757 0.9254 12908TIP3 OH2 3828 9.573 8.445 11.935 -0.2975 0.3437 -0.7439 12908TIP3 H1 3829 9.594 8.365 11.983 0.9210 1.5392 0.8450 12908TIP3 H2 3830 9.487 8.429 11.897 0.0141 -1.7824 -0.6567 12909TIP3 OH2 3831 11.256 8.315 8.099 0.2050 -0.0051 0.3139 12909TIP3 H1 3832 11.294 8.396 8.132 -0.3876 0.1909 0.5133 12909TIP3 H2 3833 11.327 8.251 8.105 0.4539 0.3197 0.8473 12910TIP3 OH2 3834 0.193 8.523 8.802 -0.6427 0.2267 -0.0416 12910TIP3 H1 3835 0.217 8.431 8.797 0.4333 0.5038 -0.1612 12910TIP3 H2 3836 0.248 8.559 8.871 -0.6909 0.8881 -0.3418 12911TIP3 OH2 3837 8.267 2.132 11.221 0.4082 -0.0445 -0.4613 12911TIP3 H1 3838 8.284 2.042 11.192 0.3519 -0.4027 0.5726 12911TIP3 H2 3839 8.253 2.181 11.140 -0.1751 -1.0906 -1.0223 12912TIP3 OH2 3840 10.588 2.508 12.143 -0.3684 0.6318 -0.1052 12912TIP3 H1 3841 10.586 2.412 12.141 -0.6358 0.6517 -0.8417 12912TIP3 H2 3842 10.611 2.534 12.054 -0.0103 1.2530 0.1580 12913TIP3 OH2 3843 6.636 5.385 12.659 0.2506 -0.4449 -0.1833 12913TIP3 H1 3844 6.541 5.373 12.660 0.3969 -2.2033 1.9540 12913TIP3 H2 3845 6.648 5.474 12.627 -2.0346 -0.5089 -1.4922 12914TIP3 OH2 3846 11.708 9.758 11.800 -0.6306 -0.0594 0.2890 12914TIP3 H1 3847 11.773 9.824 11.775 -1.2663 0.1802 -0.7876 12914TIP3 H2 3848 11.681 9.718 11.718 -0.6615 -1.3040 0.8724 12915TIP3 OH2 3849 6.591 10.089 11.051 -0.4178 -0.0207 -0.1421 12915TIP3 H1 3850 6.560 9.999 11.046 -1.3396 0.1470 1.8017 12915TIP3 H2 3851 6.536 10.137 10.988 0.4766 -0.8689 -1.6282 12916TIP3 OH2 3852 10.527 3.299 12.471 0.6382 -0.6498 -0.0008 12916TIP3 H1 3853 10.463 3.369 12.462 0.0501 -1.1523 0.1524 12916TIP3 H2 3854 10.491 3.227 12.419 1.8709 -0.4234 -1.2227 12917TIP3 OH2 3855 10.367 5.993 11.120 -0.2303 0.0694 0.0813 12917TIP3 H1 3856 10.412 5.943 11.051 0.0365 -1.6048 1.4066 12917TIP3 H2 3857 10.289 5.942 11.139 1.1556 -1.1924 3.0445 12918TIP3 OH2 3858 0.975 6.422 13.438 -0.0511 -0.4756 -1.1311 12918TIP3 H1 3859 0.966 6.340 13.389 -2.1426 -0.6437 -0.5739 12918TIP3 H2 3860 1.064 6.452 13.419 0.6816 -2.7273 -1.5628 12919TIP3 OH2 3861 2.157 0.542 3.572 1.1364 0.0483 0.4210 12919TIP3 H1 3862 2.159 0.629 3.532 1.7886 -0.0701 0.1757 12919TIP3 H2 3863 2.069 0.533 3.608 1.0207 0.7513 0.3166 12920TIP3 OH2 3864 0.241 5.644 9.650 0.3755 -0.0328 -0.8082 12920TIP3 H1 3865 0.291 5.674 9.726 -0.3565 -0.7550 -0.0210 12920TIP3 H2 3866 0.308 5.619 9.587 1.0290 -0.6062 0.0760 12921TIP3 OH2 3867 4.422 11.978 9.292 -0.0234 0.0584 0.4963 12921TIP3 H1 3868 4.491 12.000 9.353 -0.3184 1.1208 0.4694 12921TIP3 H2 3869 4.351 12.040 9.312 -1.1915 -1.3452 0.8945 12922TIP3 OH2 3870 10.942 3.302 3.884 0.1186 0.2234 -0.4601 12922TIP3 H1 3871 11.030 3.308 3.847 0.3824 -3.2497 -0.7313 12922TIP3 H2 3872 10.943 3.364 3.957 2.1718 1.5525 -1.4998 12923TIP3 OH2 3873 11.311 10.009 13.989 -0.2006 -0.1386 -0.1514 12923TIP3 H1 3874 11.383 9.946 13.982 -0.3263 -0.4286 0.9266 12923TIP3 H2 3875 11.353 10.089 14.021 -0.0520 0.3249 -1.4631 12924TIP3 OH2 3876 3.561 0.298 10.806 0.7270 -0.1488 0.4264 12924TIP3 H1 3877 3.606 0.274 10.887 2.1893 -0.4734 -0.4601 12924TIP3 H2 3878 3.470 0.272 10.821 0.8905 0.1204 2.0906 12925TIP3 OH2 3879 3.463 4.977 12.253 0.1969 0.0213 -0.4478 12925TIP3 H1 3880 3.517 4.905 12.285 0.4282 -0.0536 -1.0074 12925TIP3 H2 3881 3.525 5.048 12.239 0.4628 -0.6326 -2.8886 12926TIP3 OH2 3882 11.755 2.649 12.046 -0.2694 0.0603 -0.2358 12926TIP3 H1 3883 11.798 2.632 12.130 -2.2277 -1.2516 0.5767 12926TIP3 H2 3884 11.784 2.577 11.990 -0.1822 0.0666 -0.2001 12927TIP3 OH2 3885 9.106 7.038 1.901 -0.3081 0.0133 -0.0511 12927TIP3 H1 3886 9.126 7.109 1.962 0.5511 0.2653 -0.6011 12927TIP3 H2 3887 9.020 7.006 1.927 1.2369 -1.9646 3.3226 12928TIP3 OH2 3888 8.394 0.527 11.448 -0.0776 -0.1246 -0.2728 12928TIP3 H1 3889 8.385 0.492 11.537 -0.6130 -0.5136 -0.4767 12928TIP3 H2 3890 8.316 0.581 11.435 2.0622 3.6910 1.1144 12929TIP3 OH2 3891 12.110 6.763 1.560 -0.6211 -0.0803 -0.2516 12929TIP3 H1 3892 12.041 6.717 1.609 0.8336 -2.3473 -0.1959 12929TIP3 H2 3893 12.131 6.705 1.487 0.7072 0.9237 -0.7184 12930TIP3 OH2 3894 5.434 8.126 12.337 0.3710 0.1326 -0.2051 12930TIP3 H1 3895 5.395 8.078 12.265 -0.9887 -0.1797 0.6989 12930TIP3 H2 3896 5.506 8.071 12.368 1.2908 0.5081 -1.6100 12931TIP3 OH2 3897 11.888 6.542 4.728 0.1698 0.4431 0.3736 12931TIP3 H1 3898 11.899 6.632 4.696 -2.2171 0.2612 -1.2005 12931TIP3 H2 3899 11.825 6.503 4.668 1.1007 -2.3059 1.0589 12932TIP3 OH2 3900 9.237 6.658 10.244 0.3493 -0.3695 -0.3281 12932TIP3 H1 3901 9.304 6.641 10.311 -0.3043 -1.0699 0.1595 12932TIP3 H2 3902 9.154 6.643 10.288 -0.1819 1.1263 -0.7533 12933TIP3 OH2 3903 3.093 0.873 9.866 -0.1457 -0.2892 0.0257 12933TIP3 H1 3904 3.024 0.938 9.858 0.2494 0.0634 -0.5970 12933TIP3 H2 3905 3.147 0.905 9.939 -0.6817 -0.6163 0.5769 12934TIP3 OH2 3906 5.410 5.731 5.364 -0.6563 -0.7560 0.2354 12934TIP3 H1 3907 5.400 5.743 5.269 2.4350 0.6416 -0.0601 12934TIP3 H2 3908 5.452 5.646 5.372 1.3885 0.1705 0.0429 12935TIP3 OH2 3909 11.580 8.361 0.090 -0.5536 -0.5747 0.1776 12935TIP3 H1 3910 11.491 8.342 0.121 0.3388 -0.9581 2.7019 12935TIP3 H2 3911 11.592 8.454 0.107 0.1814 -0.9281 1.7488 12936TIP3 OH2 3912 9.359 6.237 1.121 -0.2477 0.2101 0.7410 12936TIP3 H1 3913 9.454 6.254 1.120 -0.5881 2.4519 0.3054 12936TIP3 H2 3914 9.337 6.218 1.030 -0.3662 0.8717 0.6224 12937TIP3 OH2 3915 9.147 7.000 11.222 -0.0435 0.1250 -0.5405 12937TIP3 H1 3916 9.084 7.057 11.178 0.2527 -0.0438 -1.1814 12937TIP3 H2 3917 9.230 7.048 11.219 -0.3658 0.9471 1.4488 12938TIP3 OH2 3918 6.576 5.829 12.077 -0.6341 0.7190 -0.0610 12938TIP3 H1 3919 6.658 5.870 12.107 -0.7295 -0.0445 1.3688 12938TIP3 H2 3920 6.604 5.746 12.040 -0.8073 -0.0553 1.4511 12939TIP3 OH2 3921 10.405 6.989 12.619 -0.2541 0.0957 -0.0790 12939TIP3 H1 3922 10.365 7.074 12.641 -0.2074 0.3847 -1.0500 12939TIP3 H2 3923 10.361 6.963 12.537 2.1602 0.8861 -1.7371 12940TIP3 OH2 3924 2.189 2.114 9.200 -0.0889 -0.2417 -0.3080 12940TIP3 H1 3925 2.133 2.036 9.202 0.7706 -0.8998 -1.1299 12940TIP3 H2 3926 2.231 2.110 9.114 2.1770 -0.4591 0.7466 12941TIP3 OH2 3927 11.669 7.597 13.755 0.4792 -0.1348 -0.2375 12941TIP3 H1 3928 11.578 7.624 13.753 0.0149 -1.5962 -0.0161 12941TIP3 H2 3929 11.719 7.678 13.740 -0.7777 0.9473 1.1407 12942TIP3 OH2 3930 6.825 4.803 5.021 0.1110 -0.0229 -0.2638 12942TIP3 H1 3931 6.783 4.777 5.103 1.0138 3.0881 1.3397 12942TIP3 H2 3932 6.752 4.825 4.963 -0.6109 1.6479 1.1787 12943TIP3 OH2 3933 8.767 11.229 1.563 -0.7367 0.4280 0.3401 12943TIP3 H1 3934 8.818 11.309 1.576 -1.0209 0.8358 -0.9237 12943TIP3 H2 3935 8.799 11.193 1.481 -1.2424 -0.2887 0.4446 12944TIP3 OH2 3936 5.695 6.325 0.989 -0.0232 0.1101 0.1717 12944TIP3 H1 3937 5.604 6.349 0.970 0.4433 3.0742 1.2285 12944TIP3 H2 3938 5.694 6.295 1.080 -0.0163 -0.5761 -0.0436 12945TIP3 OH2 3939 9.024 3.625 0.717 -0.8077 -0.0752 -0.4640 12945TIP3 H1 3940 9.007 3.533 0.700 1.1659 -0.6251 0.2585 12945TIP3 H2 3941 8.937 3.665 0.723 -1.7218 -2.0550 0.1974 12946TIP3 OH2 3942 5.115 7.079 11.599 0.8881 0.2971 0.5142 12946TIP3 H1 3943 5.080 7.148 11.544 1.0878 -0.3915 -0.4966 12946TIP3 H2 3944 5.165 7.024 11.540 2.4793 0.4383 1.6672 12947TIP3 OH2 3945 8.173 3.409 13.452 -0.1739 0.1121 -0.2146 12947TIP3 H1 3946 8.253 3.434 13.497 -0.5028 -1.4157 1.3258 12947TIP3 H2 3947 8.199 3.397 13.361 1.3845 -0.4605 0.2778 12948TIP3 OH2 3948 10.153 6.807 10.362 0.0489 0.5076 -0.1458 12948TIP3 H1 3949 10.204 6.812 10.282 -1.5807 0.1610 -1.2502 12948TIP3 H2 3950 10.168 6.891 10.406 2.6672 -0.1203 0.3299 12949TIP3 OH2 3951 6.286 1.554 1.535 0.7024 0.5514 0.2855 12949TIP3 H1 3952 6.323 1.642 1.539 -0.9340 1.4550 -2.2211 12949TIP3 H2 3953 6.192 1.566 1.554 -0.3027 0.0458 -3.5948 12950TIP3 OH2 3954 12.212 9.538 4.420 -0.4405 -0.0713 0.1821 12950TIP3 H1 3955 0.032 9.518 4.373 0.7631 -1.6959 2.7067 12950TIP3 H2 3956 12.242 9.564 4.507 -2.6104 1.0966 0.6338 12951TIP3 OH2 3957 1.718 4.538 10.789 -0.0537 -0.8520 -0.2870 12951TIP3 H1 3958 1.678 4.461 10.749 1.6157 -1.5643 -0.6334 12951TIP3 H2 3959 1.787 4.564 10.728 0.3610 0.0405 0.5415 12952TIP3 OH2 3960 8.904 2.492 2.352 -0.1220 0.4276 -0.3874 12952TIP3 H1 3961 8.861 2.500 2.267 -0.1655 -1.0263 -0.5242 12952TIP3 H2 3962 8.836 2.513 2.416 -0.0943 1.5052 -0.7014 12953TIP3 OH2 3963 8.496 5.066 0.455 0.1863 0.2539 0.3304 12953TIP3 H1 3964 8.556 5.033 0.388 -0.4024 0.5360 -0.3354 12953TIP3 H2 3965 8.553 5.109 0.518 0.8274 -0.7237 0.4475 12954TIP3 OH2 3966 5.650 3.579 4.163 0.3955 0.0535 -0.0807 12954TIP3 H1 3967 5.700 3.593 4.243 1.7724 -2.7565 -0.3098 12954TIP3 H2 3968 5.683 3.646 4.102 1.1431 0.6349 0.9348 12955TIP3 OH2 3969 8.519 1.706 12.954 -0.1776 -0.3890 -0.2123 12955TIP3 H1 3970 8.577 1.782 12.947 0.4010 -0.8372 -0.3038 12955TIP3 H2 3971 8.505 1.695 13.048 1.0662 -1.1592 -0.0971 12956TIP3 OH2 3972 0.748 8.220 3.924 -0.1951 0.0122 0.0785 12956TIP3 H1 3973 0.778 8.257 3.841 -0.5108 -1.0988 -0.5409 12956TIP3 H2 3974 0.693 8.145 3.900 -0.5139 -0.1736 1.2802 12957TIP3 OH2 3975 4.887 9.588 1.575 0.4331 -0.0083 -0.2294 12957TIP3 H1 3976 4.923 9.672 1.547 0.1994 -0.0870 -0.7892 12957TIP3 H2 3977 4.821 9.568 1.509 1.0307 -1.0013 -0.5442 12958TIP3 OH2 3978 0.900 7.886 13.469 -0.1465 0.2789 -0.0636 12958TIP3 H1 3979 0.838 7.914 13.401 0.1014 -1.5361 -1.1076 12958TIP3 H2 3980 0.981 7.866 13.421 0.0018 -1.1657 0.7217 12959TIP3 OH2 3981 11.680 12.254 12.765 -0.1920 0.0699 -0.0126 12959TIP3 H1 3982 11.596 0.036 12.750 0.3072 1.4763 1.0569 12959TIP3 H2 3983 11.657 12.169 12.802 -1.1558 0.7791 1.0827 12960TIP3 OH2 3984 4.044 4.316 9.699 0.4708 0.4463 -0.3893 12960TIP3 H1 3985 4.038 4.243 9.761 0.5148 -0.2416 -1.1825 12960TIP3 H2 3986 3.974 4.376 9.726 -0.4947 -0.5606 -0.5839 12961TIP3 OH2 3987 1.590 2.894 0.791 0.3094 -0.6343 -0.0313 12961TIP3 H1 3988 1.605 2.854 0.877 2.3342 -0.2784 -0.1841 12961TIP3 H2 3989 1.495 2.905 0.786 0.1442 -0.7790 2.1029 12962TIP3 OH2 3990 6.921 10.534 4.517 0.2544 0.2034 0.0682 12962TIP3 H1 3991 6.914 10.468 4.449 0.4181 0.7605 -0.4959 12962TIP3 H2 3992 6.846 10.591 4.504 -0.0270 -0.0102 0.7130 12963TIP3 OH2 3993 6.704 9.376 8.910 -0.5201 0.0522 -0.7048 12963TIP3 H1 3994 6.630 9.330 8.951 0.3012 -1.3281 -0.6763 12963TIP3 H2 3995 6.746 9.309 8.856 0.4042 0.9466 -1.1270 12964TIP3 OH2 3996 3.699 0.636 0.348 -0.4403 0.2504 0.3091 12964TIP3 H1 3997 3.751 0.673 0.419 -1.1198 -0.9912 1.5327 12964TIP3 H2 3998 3.624 0.595 0.393 0.1347 -2.3530 -0.8882 12965TIP3 OH2 3999 8.168 0.993 0.372 0.1722 0.3199 -0.0473 12965TIP3 H1 4000 8.078 0.961 0.361 -0.6554 2.2426 0.6937 12965TIP3 H2 4001 8.192 1.027 0.285 0.4824 -0.8510 -0.4355 12966TIP3 OH2 4002 7.945 9.492 14.176 -0.4300 0.1103 0.1690 12966TIP3 H1 4003 7.857 9.529 14.178 -0.5795 0.0218 -2.1104 12966TIP3 H2 4004 7.948 9.430 0.015 -2.4780 -0.3843 -0.1318 12967TIP3 OH2 4005 2.590 9.332 11.919 0.2909 -0.0326 0.9201 12967TIP3 H1 4006 2.507 9.337 11.872 0.0051 1.1452 1.5005 12967TIP3 H2 4007 2.578 9.390 11.994 1.7065 0.3360 0.8906 12968TIP3 OH2 4008 1.156 9.369 2.909 -0.4162 0.5709 -0.4737 12968TIP3 H1 4009 1.075 9.391 2.863 0.5633 -0.1973 -2.7145 12968TIP3 H2 4010 1.162 9.274 2.902 0.4724 0.5815 0.0155 12969TIP3 OH2 4011 9.571 7.040 12.827 -0.4321 -0.3560 0.5236 12969TIP3 H1 4012 9.599 6.991 12.750 2.8808 -0.6297 1.7509 12969TIP3 H2 4013 9.559 7.130 12.794 0.2455 -0.6063 -0.4618 12970TIP3 OH2 4014 8.138 4.947 13.970 1.1386 0.4048 -0.0655 12970TIP3 H1 4015 8.084 5.009 13.921 0.3519 0.4317 0.8198 12970TIP3 H2 4016 8.076 4.888 14.012 1.7758 0.6395 1.2464 12971TIP3 OH2 4017 7.580 7.704 4.431 -0.3365 -0.3095 -0.3646 12971TIP3 H1 4018 7.522 7.757 4.486 1.8355 0.2826 1.4812 12971TIP3 H2 4019 7.544 7.616 4.437 -1.1751 0.0750 0.5208 12972TIP3 OH2 4020 11.886 10.565 0.698 -0.4477 -0.1404 0.0804 12972TIP3 H1 4021 11.933 10.491 0.736 0.5267 -0.2041 -1.1859 12972TIP3 H2 4022 11.883 10.547 0.604 -0.5803 1.2092 -0.2037 12973TIP3 OH2 4023 10.017 9.240 0.010 -0.4658 0.4764 0.1180 12973TIP3 H1 4024 10.108 9.229 14.218 -0.4674 -0.0849 0.3470 12973TIP3 H2 4025 10.021 9.286 0.094 -0.3632 -0.2528 0.5186 12974TIP3 OH2 4026 0.531 8.144 1.200 0.2204 0.2372 -0.1367 12974TIP3 H1 4027 0.615 8.189 1.190 1.0263 -0.6677 1.9278 12974TIP3 H2 4028 0.554 8.053 1.218 -1.1953 0.0177 0.7288 12975TIP3 OH2 4029 1.006 3.925 3.256 -0.1373 -0.2395 -0.3483 12975TIP3 H1 4030 0.997 3.835 3.288 -0.7533 0.3778 1.3150 12975TIP3 H2 4031 0.917 3.957 3.248 0.0447 0.0261 -1.6502 12976TIP3 OH2 4032 11.457 2.738 10.412 0.6194 -0.0375 0.0068 12976TIP3 H1 4033 11.485 2.767 10.498 -0.4973 -0.9601 0.7054 12976TIP3 H2 4034 11.420 2.817 10.371 1.3122 0.4395 0.2892 12977TIP3 OH2 4035 10.010 12.065 4.713 -0.5680 -0.6183 -0.2504 12977TIP3 H1 4036 9.963 12.147 4.726 2.9628 1.5729 0.1437 12977TIP3 H2 4037 10.079 12.087 4.650 3.1235 -1.9911 2.8993 12978TIP3 OH2 4038 2.847 2.368 0.054 -0.4161 0.0227 -0.3180 12978TIP3 H1 4039 2.763 2.405 0.029 0.1086 1.8948 0.5145 12978TIP3 H2 4040 2.895 2.360 14.204 -0.9715 0.1061 -0.6479 12979TIP3 OH2 4041 8.111 0.318 1.501 -0.3701 -0.7389 -0.3549 12979TIP3 H1 4042 8.061 0.337 1.421 -0.1410 0.6162 -0.2033 12979TIP3 H2 4043 8.155 0.236 1.482 -2.9216 -2.2258 -0.3748 12980TIP3 OH2 4044 8.672 8.297 13.911 -0.1869 -0.3388 -0.0125 12980TIP3 H1 4045 8.609 8.225 13.911 0.2438 -0.7390 -1.1141 12980TIP3 H2 4046 8.677 8.325 13.820 1.4367 -0.5101 -0.0134 12981TIP3 OH2 4047 5.611 6.636 5.583 0.2482 -0.5852 0.3188 12981TIP3 H1 4048 5.569 6.703 5.529 1.7027 0.2398 0.1675 12981TIP3 H2 4049 5.595 6.554 5.536 1.6584 0.1282 -1.5551 12982TIP3 OH2 4050 10.664 1.418 5.918 -0.0981 0.1066 -0.0654 12982TIP3 H1 4051 10.649 1.467 5.837 -0.3960 0.2941 0.1011 12982TIP3 H2 4052 10.595 1.448 5.977 2.1715 2.6662 1.5193 12983TIP3 OH2 4053 4.479 2.046 12.765 0.1051 0.4459 1.1592 12983TIP3 H1 4054 4.479 2.104 12.689 2.5670 1.7057 2.0150 12983TIP3 H2 4055 4.462 2.103 12.840 1.6037 -0.0172 1.9166 12984TIP3 OH2 4056 8.707 9.181 9.588 -0.3367 -0.0842 -0.1213 12984TIP3 H1 4057 8.675 9.270 9.571 -0.7434 0.3052 2.2905 12984TIP3 H2 4058 8.798 9.183 9.557 0.2822 1.8321 1.5406 12985TIP3 OH2 4059 10.341 1.795 2.350 0.4909 -0.2915 0.1675 12985TIP3 H1 4060 10.347 1.823 2.259 1.6434 -1.4325 -0.1311 12985TIP3 H2 4061 10.260 1.836 2.382 -0.3179 -0.4336 -1.5676 12986TIP3 OH2 4062 6.444 0.235 1.051 -0.0380 0.1819 -0.9228 12986TIP3 H1 4063 6.513 0.225 1.117 -0.0741 -0.6605 -0.9994 12986TIP3 H2 4064 6.489 0.268 0.973 0.0771 0.7588 -0.6129 12987TIP3 OH2 4065 2.259 1.442 10.905 -0.2762 -0.6526 -0.0064 12987TIP3 H1 4066 2.172 1.407 10.884 -1.2426 1.7913 -0.4292 12987TIP3 H2 4067 2.304 1.444 10.821 -1.1579 1.3930 -0.4891 12988TIP3 OH2 4068 2.836 10.448 13.237 0.1017 0.1456 0.3077 12988TIP3 H1 4069 2.747 10.434 13.269 -0.3788 -0.4489 -1.2198 12988TIP3 H2 4070 2.886 10.470 13.316 -1.1681 -0.5201 1.3461 12989TIP3 OH2 4071 11.940 9.690 1.222 0.4939 -0.5594 0.2267 12989TIP3 H1 4072 11.995 9.614 1.203 -0.2454 -0.9120 -0.6193 12989TIP3 H2 4073 12.001 9.762 1.234 1.1490 -0.5480 -2.4324 12990TIP3 OH2 4074 4.116 3.694 14.014 0.7101 0.0594 -0.4692 12990TIP3 H1 4075 4.202 3.733 14.025 2.4168 -3.5685 0.5871 12990TIP3 H2 4076 4.090 3.666 14.101 -2.0280 1.7495 -0.6113 12991TIP3 OH2 4077 0.912 4.069 2.746 0.0977 -0.5749 0.1843 12991TIP3 H1 4078 0.868 4.039 2.666 -0.3394 -0.6679 0.4570 12991TIP3 H2 4079 0.894 4.163 2.749 -1.5189 -0.8629 1.1547 12992TIP3 OH2 4080 4.134 11.531 0.675 -0.8877 -0.4125 0.0534 12992TIP3 H1 4081 4.068 11.486 0.623 0.1650 -2.9314 0.7831 12992TIP3 H2 4082 4.158 11.469 0.743 2.7121 0.0839 -0.5742 12993TIP3 OH2 4083 5.688 4.485 10.358 -0.1189 -0.4899 -0.4403 12993TIP3 H1 4084 5.761 4.548 10.355 0.1238 -0.7283 0.2802 12993TIP3 H2 4085 5.614 4.536 10.390 -0.5668 0.0164 -2.1718 12994TIP3 OH2 4086 5.936 2.368 4.276 0.1041 0.2791 -0.7415 12994TIP3 H1 4087 5.854 2.409 4.247 0.4204 0.1314 -1.9013 12994TIP3 H2 4088 5.933 2.374 4.371 -0.6935 1.3726 -0.8145 12995TIP3 OH2 4089 3.671 9.013 11.064 -0.4966 1.0142 -0.6665 12995TIP3 H1 4090 3.600 9.060 11.021 -1.1988 -0.0023 -0.6605 12995TIP3 H2 4091 3.626 8.953 11.124 0.4267 1.6591 0.7137 12996TIP3 OH2 4092 10.172 11.989 1.897 -0.0912 0.0905 0.5483 12996TIP3 H1 4093 10.174 11.897 1.870 2.6849 -0.1717 1.2722 12996TIP3 H2 4094 10.094 11.996 1.952 0.1120 -2.1016 1.2384 12997TIP3 OH2 4095 10.606 0.426 3.366 -0.1557 -0.4652 -0.4703 12997TIP3 H1 4096 10.544 0.424 3.439 -0.7727 1.4897 -0.8896 12997TIP3 H2 4097 10.581 0.349 3.313 -1.4441 -0.4060 0.0027 12998TIP3 OH2 4098 10.486 11.175 10.238 0.0065 -0.1718 -0.2240 12998TIP3 H1 4099 10.549 11.103 10.235 0.0659 -0.3510 2.5902 12998TIP3 H2 4100 10.540 11.254 10.247 -0.1242 0.0897 -1.4607 12999TIP3 OH2 4101 10.777 5.337 3.090 -0.2403 -0.3200 -0.2098 12999TIP3 H1 4102 10.842 5.298 3.032 0.6776 -1.2737 1.3604 12999TIP3 H2 4103 10.761 5.270 3.157 -0.9801 0.8371 0.8357 13000TIP3 OH2 4104 11.070 10.881 12.531 0.3112 0.4118 -0.9361 13000TIP3 H1 4105 10.994 10.896 12.586 0.9159 0.5913 -0.1418 13000TIP3 H2 4106 11.081 10.963 12.482 1.8155 1.6155 1.2155 13001TIP3 OH2 4107 9.364 7.758 13.405 -0.2368 -0.1269 -0.2606 13001TIP3 H1 4108 9.402 7.676 13.437 0.0257 -0.7282 -2.0209 13001TIP3 H2 4109 9.300 7.731 13.339 0.8843 1.0908 -1.9158 13002TIP3 OH2 4110 3.816 11.894 5.332 0.1382 0.3420 0.2730 13002TIP3 H1 4111 3.842 11.918 5.243 -2.5684 0.5829 -0.5494 13002TIP3 H2 4112 3.764 11.814 5.321 -0.4457 0.5163 1.5887 13003TIP3 OH2 4113 4.991 8.950 0.765 0.0510 0.6512 0.4307 13003TIP3 H1 4114 5.010 8.888 0.835 -0.3310 -0.9954 -0.8762 13003TIP3 H2 4115 4.915 8.999 0.796 0.3751 0.5203 1.4827 13004TIP3 OH2 4116 9.160 1.028 13.883 0.2936 -0.2041 -0.2343 13004TIP3 H1 4117 9.077 0.994 13.916 0.4922 -0.3107 0.1586 13004TIP3 H2 4118 9.222 1.013 13.954 0.9237 -1.2487 -0.9671 13005TIP3 OH2 4119 3.675 5.814 13.453 0.6538 0.4642 0.2792 13005TIP3 H1 4120 3.677 5.778 13.364 -0.3987 -0.3053 0.5448 13005TIP3 H2 4121 3.717 5.747 13.507 0.6797 0.6280 0.4639 13006TIP3 OH2 4122 1.685 7.994 4.942 0.2619 -0.3635 0.0310 13006TIP3 H1 4123 1.715 7.906 4.918 0.9744 -0.2915 0.6309 13006TIP3 H2 4124 1.766 8.043 4.957 -0.1500 -0.0176 1.1715 13007TIP3 OH2 4125 6.825 9.481 13.177 0.3972 -0.0686 0.5765 13007TIP3 H1 4126 6.892 9.429 13.133 -0.8535 0.4509 -2.1493 13007TIP3 H2 4127 6.742 9.448 13.142 -0.7648 0.0366 3.0229 13008TIP3 OH2 4128 0.112 7.631 11.624 -0.0943 -0.2925 0.1373 13008TIP3 H1 4129 0.056 7.600 11.553 0.7799 0.6895 -1.0200 13008TIP3 H2 4130 0.177 7.687 11.581 0.9600 -0.3260 1.6092 13009TIP3 OH2 4131 7.362 10.191 12.188 -0.5185 0.6058 0.8003 13009TIP3 H1 4132 7.424 10.259 12.214 0.8521 -0.3323 0.1685 13009TIP3 H2 4133 7.276 10.225 12.213 0.2822 1.7648 2.1330 13010TIP3 OH2 4134 1.121 7.003 1.840 -0.0281 0.2689 0.0479 13010TIP3 H1 4135 1.161 6.940 1.780 1.8763 0.2568 1.2609 13010TIP3 H2 4136 1.150 6.975 1.927 2.3209 3.6849 0.5569 13011TIP3 OH2 4137 8.750 4.214 3.722 0.6158 -0.7815 -0.5415 13011TIP3 H1 4138 8.719 4.180 3.805 1.2832 -3.8519 -1.3896 13011TIP3 H2 4139 8.690 4.285 3.700 -0.0575 -0.4426 2.1280 13012TIP3 OH2 4140 6.952 9.202 0.330 0.3011 0.6111 -0.1044 13012TIP3 H1 4141 6.925 9.111 0.320 1.1941 0.3710 -0.4326 13012TIP3 H2 4142 7.022 9.213 0.265 0.1077 1.5687 -0.1619 13013TIP3 OH2 4143 2.099 11.797 13.835 -0.4379 -0.1577 0.4334 13013TIP3 H1 4144 2.081 11.827 13.924 -1.1394 -0.6406 0.4618 13013TIP3 H2 4145 2.043 11.721 13.823 -0.6847 0.1596 -0.5773 13014TIP3 OH2 4146 5.266 11.573 1.474 -0.2430 0.4621 -0.5203 13014TIP3 H1 4147 5.231 11.655 1.510 0.8767 1.4582 -1.6048 13014TIP3 H2 4148 5.206 11.551 1.403 -2.3345 -1.3933 1.6440 13015TIP3 OH2 4149 7.215 2.067 0.388 0.6778 0.1140 0.2869 13015TIP3 H1 4150 7.175 2.155 0.386 1.1229 0.3358 1.0160 13015TIP3 H2 4151 7.251 2.056 0.300 1.7380 1.1948 0.5486 13016TIP3 OH2 4152 6.643 8.781 0.629 0.4520 0.0794 -0.0931 13016TIP3 H1 4153 6.600 8.735 0.557 -0.0731 0.3794 0.0259 13016TIP3 H2 4154 6.575 8.790 0.695 0.0571 2.5048 -0.7571 13017TIP3 OH2 4155 8.177 11.778 14.087 0.3158 -0.0902 0.0706 13017TIP3 H1 4156 8.104 11.825 14.127 0.0211 -1.3108 1.0412 13017TIP3 H2 4157 8.137 11.726 14.017 0.5422 0.5871 -0.5726 13018TIP3 OH2 4158 8.552 10.004 0.780 0.0136 -0.1518 0.0420 13018TIP3 H1 4159 8.462 9.985 0.807 -0.6163 1.7717 -0.5314 13018TIP3 H2 4160 8.581 10.073 0.840 1.1259 -0.7682 0.2316 13019TIP3 OH2 4161 5.645 5.868 2.244 -0.6762 -0.5052 -0.1985 13019TIP3 H1 4162 5.604 5.904 2.165 -0.7916 -0.3232 -0.0570 13019TIP3 H2 4163 5.683 5.943 2.288 -0.0132 -0.6985 -0.4238 13020TIP3 OH2 4164 11.701 11.099 11.771 0.4037 -0.0086 0.1615 13020TIP3 H1 4165 11.738 11.117 11.684 1.5251 2.2397 1.0153 13020TIP3 H2 4166 11.773 11.119 11.831 -0.6941 -0.4607 1.6617 13021TIP3 OH2 4167 0.880 9.496 10.790 -0.8036 -0.2351 0.7047 13021TIP3 H1 4168 0.835 9.555 10.850 -0.0609 0.6660 0.4080 13021TIP3 H2 4169 0.868 9.536 10.704 -0.0619 -0.3669 0.5332 13022TIP3 OH2 4170 1.702 0.124 2.373 0.2213 0.0580 -0.1614 13022TIP3 H1 4171 1.711 0.033 2.344 -0.4494 -0.3540 0.8781 13022TIP3 H2 4172 1.700 0.118 2.469 1.2083 1.2659 -0.0481 13023TIP3 OH2 4173 8.080 9.579 0.859 -0.0130 -0.1109 -0.1503 13023TIP3 H1 4174 8.157 9.544 0.815 0.3409 -1.2285 1.2726 13023TIP3 H2 4175 8.053 9.654 0.806 1.8255 0.0692 -0.8780 13024TIP3 OH2 4176 4.093 7.162 1.869 -0.2764 0.0586 0.0805 13024TIP3 H1 4177 4.163 7.130 1.926 -0.0567 -1.4112 -0.9412 13024TIP3 H2 4178 4.137 7.218 1.805 -0.2000 0.0605 0.1360 13025TIP3 OH2 4179 5.333 11.544 11.113 0.0263 -0.8518 -0.0147 13025TIP3 H1 4180 5.387 11.467 11.132 0.8161 0.0875 1.7971 13025TIP3 H2 4181 5.244 11.515 11.130 0.3201 -1.3593 0.7213 13026TIP3 OH2 4182 3.462 9.676 11.369 0.1539 0.6609 -0.2414 13026TIP3 H1 4183 3.521 9.729 11.315 -0.0435 0.9261 -0.1997 13026TIP3 H2 4184 3.510 9.661 11.450 0.2881 0.6112 -0.3300 13027TIP3 OH2 4185 4.997 6.064 4.861 -0.0218 -0.5697 0.1564 13027TIP3 H1 4186 4.912 6.049 4.903 -0.6083 1.2224 -0.3454 13027TIP3 H2 4187 4.980 6.058 4.767 0.7044 -1.5601 0.0629 13028TIP3 OH2 4188 8.461 0.852 0.292 -0.4318 -0.1252 0.5339 13028TIP3 H1 4189 8.389 0.911 0.272 0.9464 1.2759 -0.4988 13028TIP3 H2 4190 8.511 0.898 0.360 -0.1402 -0.7848 0.7737 13029TIP3 OH2 4191 8.201 2.462 1.605 0.0558 0.3306 0.1707 13029TIP3 H1 4192 8.215 2.442 1.513 -0.6880 -2.6366 0.6048 13029TIP3 H2 4193 8.287 2.489 1.637 0.5835 0.2639 -1.1154 13030TIP3 OH2 4194 2.673 4.647 0.783 0.1021 0.2245 0.2625 13030TIP3 H1 4195 2.740 4.715 0.772 0.2339 0.5934 2.8223 13030TIP3 H2 4196 2.590 4.695 0.781 0.1866 0.4781 1.8869 13031TIP3 OH2 4197 6.955 10.720 2.996 -0.1814 -0.0628 -0.0577 13031TIP3 H1 4198 6.919 10.751 3.078 -2.4247 -2.0144 -0.2059 13031TIP3 H2 4199 7.004 10.641 3.019 0.0035 -0.0793 -0.4831 13032TIP3 OH2 4200 1.036 5.881 0.597 -0.3066 -0.6110 0.4511 13032TIP3 H1 4201 1.060 5.793 0.568 -0.1187 -0.5650 0.4650 13032TIP3 H2 4202 1.112 5.935 0.577 -1.2366 0.0135 -1.5997 13033TIP3 OH2 4203 0.918 0.291 0.881 0.2833 -0.7537 -0.1482 13033TIP3 H1 4204 0.990 0.236 0.851 0.2582 -1.6553 1.3420 13033TIP3 H2 4205 0.940 0.315 0.970 -0.5010 0.3266 -0.2141 13034TIP3 OH2 4206 7.948 7.484 9.185 0.3155 -0.0080 0.4811 13034TIP3 H1 4207 7.917 7.565 9.144 -0.3863 -0.0175 0.9781 13034TIP3 H2 4208 7.953 7.421 9.113 -2.3019 -0.4448 0.5770 13035TIP3 OH2 4209 4.542 9.898 2.403 -0.1270 -0.5329 0.3659 13035TIP3 H1 4210 4.489 9.976 2.422 -1.2463 -0.7454 -1.5959 13035TIP3 H2 4211 4.540 9.891 2.307 0.5378 -2.5719 0.4626 13036TIP3 OH2 4212 1.214 12.256 12.065 0.1336 0.4930 -0.4636 13036TIP3 H1 4213 1.171 0.080 12.060 -0.4622 0.1659 -0.9394 13036TIP3 H2 4214 1.167 12.209 12.134 -0.0116 0.2825 -0.7051 13037TIP3 OH2 4215 11.134 1.298 12.388 0.5676 -0.1763 -0.5515 13037TIP3 H1 4216 11.117 1.304 12.482 0.1645 0.3650 -0.6504 13037TIP3 H2 4217 11.163 1.208 12.374 -0.1216 -0.4898 -0.0282 13038TIP3 OH2 4218 8.141 8.204 10.467 -0.5662 -0.6276 -0.5402 13038TIP3 H1 4219 8.082 8.268 10.429 1.7826 0.6443 -2.2994 13038TIP3 H2 4220 8.142 8.131 10.404 -0.5187 -0.8050 -0.3370 13039TIP3 OH2 4221 9.623 9.378 3.205 -0.3393 0.3309 0.1423 13039TIP3 H1 4222 9.666 9.376 3.120 -0.4533 1.2063 0.0603 13039TIP3 H2 4223 9.531 9.396 3.186 -0.1303 1.9881 0.5040 13040TIP3 OH2 4224 1.780 3.876 11.907 -0.2974 -0.7336 -0.1047 13040TIP3 H1 4225 1.859 3.890 11.960 0.4269 -1.5221 -0.9275 13040TIP3 H2 4226 1.707 3.889 11.967 0.4833 -0.6229 0.8321 13041TIP3 OH2 4227 6.529 10.672 2.144 0.0990 -0.0098 -0.3976 13041TIP3 H1 4228 6.579 10.734 2.090 0.4259 0.3215 0.2592 13041TIP3 H2 4229 6.578 10.669 2.227 -1.1045 0.5357 0.3690 13042TIP3 OH2 4230 7.534 4.102 3.432 0.1750 -0.2788 0.1863 13042TIP3 H1 4231 7.551 4.187 3.391 -0.1187 0.1245 0.8838 13042TIP3 H2 4232 7.507 4.046 3.360 0.3448 0.2251 -0.2799 13043TIP3 OH2 4233 8.470 10.620 1.250 -0.2265 0.5503 -0.3222 13043TIP3 H1 4234 8.404 10.598 1.183 -0.3724 0.7577 -0.2476 13043TIP3 H2 4235 8.455 10.557 1.320 -2.0083 2.1155 0.8132 13044TIP3 OH2 4236 3.823 7.671 1.458 -0.4703 -0.5238 -0.3867 13044TIP3 H1 4237 3.787 7.589 1.425 -2.9517 -0.1862 1.1969 13044TIP3 H2 4238 3.877 7.645 1.533 -1.7133 -0.7151 0.4667 13045TIP3 OH2 4239 4.926 3.741 2.569 0.2054 0.6491 -0.3112 13045TIP3 H1 4240 4.915 3.705 2.657 1.4919 0.2116 -0.3071 13045TIP3 H2 4241 4.929 3.664 2.512 -1.1317 0.9490 -0.8176 13046TIP3 OH2 4242 2.203 1.677 13.503 -1.1250 0.6336 -0.8754 13046TIP3 H1 4243 2.182 1.584 13.501 -2.0662 0.8408 -2.6819 13046TIP3 H2 4244 2.133 1.717 13.554 -0.6237 0.3609 0.0545 13047TIP3 OH2 4245 9.118 2.607 12.766 0.0150 0.0839 -0.0244 13047TIP3 H1 4246 9.155 2.519 12.768 -0.8310 -0.2685 1.5820 13047TIP3 H2 4247 9.032 2.596 12.727 -0.0305 0.2322 0.0343 13048TIP3 OH2 4248 3.913 5.993 9.997 0.0773 -0.2817 0.0083 13048TIP3 H1 4249 3.933 5.899 10.004 1.7875 0.0789 0.3877 13048TIP3 H2 4250 3.985 6.029 9.945 0.4442 1.1027 1.3868 13049TIP3 OH2 4251 7.023 9.643 3.812 0.6274 -0.1705 0.5937 13049TIP3 H1 4252 7.117 9.645 3.792 0.4835 1.0421 -0.0469 13049TIP3 H2 4253 6.985 9.589 3.743 0.6719 0.6067 -0.0564 13050TIP3 OH2 4254 7.141 5.479 5.282 -0.0809 -0.1221 0.1250 13050TIP3 H1 4255 7.142 5.400 5.228 1.4341 0.2264 -0.3998 13050TIP3 H2 4256 7.156 5.447 5.371 -0.2103 -0.4801 0.0225 13051TIP3 OH2 4257 0.777 1.673 12.657 -0.1528 0.0189 0.2866 13051TIP3 H1 4258 0.719 1.640 12.589 0.1887 0.7258 -0.3715 13051TIP3 H2 4259 0.776 1.606 12.725 0.0120 -1.0071 -0.7033 13052TIP3 OH2 4260 10.649 2.458 0.918 -0.1804 0.0268 0.4295 13052TIP3 H1 4261 10.647 2.364 0.934 -0.4739 0.2435 1.7973 13052TIP3 H2 4262 10.559 2.481 0.897 0.0896 -0.1528 -1.0023 13053TIP3 OH2 4263 11.194 10.398 13.957 -0.4419 -0.4700 0.2046 13053TIP3 H1 4264 11.205 10.493 13.958 -0.7094 -0.3405 -2.0961 13053TIP3 H2 4265 11.282 10.362 13.969 -0.3526 0.0397 1.1641 13054TIP3 OH2 4266 0.416 7.941 12.200 0.5125 -0.3477 0.7049 13054TIP3 H1 4267 0.400 7.989 12.118 -0.3920 2.1721 2.2362 13054TIP3 H2 4268 0.363 7.862 12.192 -0.5921 0.4816 -0.6357 13055TIP3 OH2 4269 0.397 12.013 1.433 -0.0095 0.7236 0.2295 13055TIP3 H1 4270 0.407 11.932 1.484 -0.3252 0.3737 -0.2610 13055TIP3 H2 4271 0.315 12.001 1.385 -0.3183 1.5451 0.5351 13056TIP3 OH2 4272 1.967 4.927 2.483 0.1495 0.2675 -0.5030 13056TIP3 H1 4273 1.939 5.013 2.450 1.1207 1.2841 1.1407 13056TIP3 H2 4274 1.900 4.904 2.547 0.9162 0.7870 0.5132 13057TIP3 OH2 4275 4.291 7.022 11.249 -0.4020 -0.0889 0.1914 13057TIP3 H1 4276 4.319 6.982 11.166 1.2358 -0.2671 0.7851 13057TIP3 H2 4277 4.196 7.013 11.249 -0.3931 -0.6165 -1.3988 13058TIP3 OH2 4278 0.195 3.525 9.728 0.5387 -0.3328 -0.1770 13058TIP3 H1 4279 0.197 3.473 9.808 -0.1279 -0.8322 -0.4788 13058TIP3 H2 4280 0.283 3.563 9.722 0.9767 -1.2522 0.1647 13059TIP3 OH2 4281 8.048 7.709 1.083 -0.1188 0.2838 -0.0538 13059TIP3 H1 4282 8.141 7.727 1.068 0.6705 -1.9127 1.6094 13059TIP3 H2 4283 8.029 7.634 1.027 0.4306 -2.1332 2.7110 13060TIP3 OH2 4284 4.709 10.642 10.909 -0.1731 -0.2408 -0.2145 13060TIP3 H1 4285 4.613 10.634 10.909 -0.2296 0.2961 -0.7347 13060TIP3 H2 4286 4.725 10.731 10.938 0.3508 -1.4384 3.7397 13061TIP3 OH2 4287 2.579 2.884 3.853 -0.2393 -0.0580 0.3030 13061TIP3 H1 4288 2.585 2.878 3.757 1.8678 -1.4808 0.4463 13061TIP3 H2 4289 2.621 2.968 3.874 2.3178 -1.1594 0.0658 13062TIP3 OH2 4290 11.541 2.584 0.839 -0.1500 -0.5098 -0.7910 13062TIP3 H1 4291 11.475 2.591 0.908 1.6733 0.7833 0.9343 13062TIP3 H2 4292 11.545 2.671 0.800 1.1442 -0.3171 -0.2590 13063TIP3 OH2 4293 1.150 9.349 3.638 -0.5567 0.2239 -0.1088 13063TIP3 H1 4294 1.178 9.291 3.567 1.6334 1.6612 -0.5333 13063TIP3 H2 4295 1.177 9.304 3.718 0.2027 0.1768 -0.3841 13064TIP3 OH2 4296 4.504 6.105 10.539 0.6374 -0.9901 -0.2333 13064TIP3 H1 4297 4.547 6.124 10.622 -1.4592 -0.5580 0.8021 13064TIP3 H2 4298 4.513 6.010 10.530 -0.4399 -1.2661 1.2821 13065TIP3 OH2 4299 4.673 2.848 12.816 0.2535 -0.5278 0.1485 13065TIP3 H1 4300 4.617 2.831 12.740 0.5231 0.9774 -0.4186 13065TIP3 H2 4301 4.694 2.761 12.850 1.1787 -1.3315 -2.2544 13066TIP3 OH2 4302 11.196 2.295 0.745 0.4418 0.2775 -0.4024 13066TIP3 H1 4303 11.151 2.370 0.784 0.4659 0.7553 -1.2894 13066TIP3 H2 4304 11.171 2.296 0.653 2.0315 0.3885 -0.8610 13067TIP3 OH2 4305 2.797 2.675 9.825 -0.3280 -0.7252 0.2924 13067TIP3 H1 4306 2.780 2.768 9.837 -1.2881 -1.0619 1.8398 13067TIP3 H2 4307 2.796 2.663 9.730 0.4229 0.9243 0.0363 13068TIP3 OH2 4308 11.552 5.603 2.913 0.0504 0.6086 -0.2021 13068TIP3 H1 4309 11.628 5.560 2.875 -0.2265 0.8000 -1.0044 13068TIP3 H2 4310 11.565 5.598 3.007 1.3368 1.1424 -0.3310 13069TIP3 OH2 4311 10.881 2.335 10.470 -0.3777 -0.2535 -0.5674 13069TIP3 H1 4312 10.833 2.252 10.468 0.1903 -0.5978 -0.0813 13069TIP3 H2 4313 10.912 2.343 10.560 -1.7597 1.2658 -0.1843 13070TIP3 OH2 4314 11.705 5.381 4.162 0.4029 0.6010 0.4592 13070TIP3 H1 4315 11.645 5.326 4.112 -1.8194 1.7054 1.7412 13070TIP3 H2 4316 11.716 5.334 4.245 0.5219 0.8671 0.5952 13071TIP3 OH2 4317 5.134 2.044 13.935 0.3714 0.7587 -0.3201 13071TIP3 H1 4318 5.130 2.021 13.842 1.4771 1.5375 -0.5869 13071TIP3 H2 4319 5.043 2.062 13.959 -0.1797 -1.2351 -0.7502 13072TIP3 OH2 4320 8.482 2.289 3.801 -0.2097 0.2711 -0.1017 13072TIP3 H1 4321 8.389 2.300 3.780 -0.3711 -1.1432 -0.2493 13072TIP3 H2 4322 8.519 2.248 3.723 0.2398 -0.4606 0.4890 13073TIP3 OH2 4323 9.654 4.939 12.999 0.0911 -0.3159 0.5545 13073TIP3 H1 4324 9.707 4.951 12.921 0.2453 -0.4223 0.6438 13073TIP3 H2 4325 9.626 5.028 13.023 -0.5186 -0.3424 -0.0123 13074TIP3 OH2 4326 7.429 0.763 3.423 0.4105 0.6914 -0.1633 13074TIP3 H1 4327 7.492 0.772 3.495 -0.4050 1.4068 0.4839 13074TIP3 H2 4328 7.344 0.781 3.464 0.0266 2.1016 -1.4909 13075TIP3 OH2 4329 2.922 10.181 13.238 0.4401 0.2646 0.0937 13075TIP3 H1 4330 2.897 10.193 13.147 0.0490 0.7256 0.2588 13075TIP3 H2 4331 2.879 10.252 13.285 0.1689 -0.3027 0.7242 13076TIP3 OH2 4332 6.932 1.633 13.963 -0.4656 -0.0314 -0.0613 13076TIP3 H1 4333 6.891 1.624 14.049 -0.1387 0.5684 0.1599 13076TIP3 H2 4334 6.865 1.676 13.910 0.1533 1.7737 0.5418 13077TIP3 OH2 4335 8.261 1.574 0.295 -0.2842 -0.0302 0.0818 13077TIP3 H1 4336 8.341 1.563 0.347 -0.5034 0.0750 0.4452 13077TIP3 H2 4337 8.242 1.667 0.299 -0.2816 -0.0156 -0.2236 13078TIP3 OH2 4338 6.734 10.494 3.280 0.3299 -0.5001 -0.2396 13078TIP3 H1 4339 6.738 10.531 3.191 0.0208 0.2141 0.0387 13078TIP3 H2 4340 6.640 10.484 3.297 0.3481 0.2784 0.3757 13079TIP3 OH2 4341 4.188 2.835 1.992 0.2448 -0.4349 0.4321 13079TIP3 H1 4342 4.181 2.862 1.901 0.6022 -0.0460 0.5163 13079TIP3 H2 4343 4.201 2.740 1.989 -2.0712 -0.8002 0.1657 13080TIP3 OH2 4344 7.629 11.785 9.552 -0.3483 0.1603 0.0301 13080TIP3 H1 4345 7.548 11.757 9.595 -0.3696 -0.4017 -0.3698 13080TIP3 H2 4346 7.622 11.750 9.463 0.3205 0.1275 -0.0111 13081TIP3 OH2 4347 8.868 10.549 4.642 0.3697 -0.8983 0.3942 13081TIP3 H1 4348 8.891 10.569 4.551 -0.9854 -0.1603 0.1937 13081TIP3 H2 4349 8.774 10.562 4.647 -0.0913 -3.7346 1.2013 13082TIP3 OH2 4350 1.542 6.955 12.734 0.2539 -0.2800 -0.1351 13082TIP3 H1 4351 1.470 6.972 12.794 0.0939 -1.1001 -0.0769 13082TIP3 H2 4352 1.555 7.037 12.686 -2.0766 -0.6654 -1.5813 13083TIP3 OH2 4353 7.157 6.010 13.915 -0.2681 -0.3165 -0.2026 13083TIP3 H1 4354 7.190 6.077 13.855 0.3565 0.8776 1.4118 13083TIP3 H2 4355 7.236 5.973 13.954 -0.6624 -1.1787 -0.1994 13084TIP3 OH2 4356 10.833 0.374 0.521 -0.2266 0.4335 -0.2988 13084TIP3 H1 4357 10.766 0.420 0.469 -0.6145 -1.1281 -1.2637 13084TIP3 H2 4358 10.895 0.341 0.455 -0.1069 -0.6208 0.3213 13085TIP3 OH2 4359 11.434 2.671 12.805 0.1608 -0.1767 0.0472 13085TIP3 H1 4360 11.489 2.735 12.760 0.6217 -0.9686 -0.5343 13085TIP3 H2 4361 11.353 2.719 12.826 0.6697 0.7118 0.0143 13086TIP3 OH2 4362 0.800 7.540 0.309 0.4032 -0.1278 0.2938 13086TIP3 H1 4363 0.803 7.514 0.402 -1.5239 -0.6802 0.2345 13086TIP3 H2 4364 0.875 7.494 0.270 0.8687 -0.3984 1.4551 13087TIP3 OH2 4365 10.421 9.973 8.331 0.0025 -0.3143 0.1641 13087TIP3 H1 4366 10.340 9.922 8.335 -0.1450 -0.2211 -1.1110 13087TIP3 H2 4367 10.394 10.058 8.295 0.3635 0.4217 1.5592 13088TIP3 OH2 4368 3.819 5.079 10.402 -0.3954 0.1344 0.2441 13088TIP3 H1 4369 3.811 5.174 10.390 -0.3664 0.0133 -0.8833 13088TIP3 H2 4370 3.912 5.062 10.387 -0.5363 -0.1596 -0.3170 13089TIP3 OH2 4371 0.794 5.853 3.307 -0.4310 -0.1892 0.1966 13089TIP3 H1 4372 0.767 5.941 3.332 -0.4841 -0.2633 0.3952 13089TIP3 H2 4373 0.718 5.798 3.323 -0.3999 -0.2716 0.0663 13090TIP3 OH2 4374 2.950 10.934 13.010 0.5033 -0.4734 -1.4438 13090TIP3 H1 4375 2.963 10.846 13.043 -2.1963 -0.0819 1.1336 13090TIP3 H2 4376 2.978 10.991 13.081 0.8538 0.7266 -2.4975 13091TIP3 OH2 4377 12.098 5.490 5.591 0.6272 0.1232 -0.5834 13091TIP3 H1 4378 12.149 5.547 5.649 2.2028 0.1737 -1.9730 13091TIP3 H2 4379 12.142 5.405 5.595 0.0947 -0.1728 -0.8708 13092TIP3 OH2 4380 10.784 6.018 9.462 0.5401 0.1227 -0.0363 13092TIP3 H1 4381 10.846 5.962 9.508 0.2355 0.7915 1.2369 13092TIP3 H2 4382 10.728 6.054 9.532 -0.3455 0.6629 -0.9992 13093TIP3 OH2 4383 4.752 1.093 5.571 0.3639 -0.2952 0.9264 13093TIP3 H1 4384 4.728 1.171 5.621 -0.6731 -0.1603 0.2537 13093TIP3 H2 4385 4.742 1.021 5.633 -0.2709 -0.0568 1.1163 13094TIP3 OH2 4386 5.488 7.872 3.517 0.6331 0.2745 0.2844 13094TIP3 H1 4387 5.483 7.964 3.542 -1.6354 0.1235 0.6411 13094TIP3 H2 4388 5.492 7.873 3.421 -2.1166 0.8128 0.0782 13095TIP3 OH2 4389 10.574 7.603 5.614 0.4476 0.0083 0.0734 13095TIP3 H1 4390 10.584 7.508 5.620 0.6200 0.0348 0.1979 13095TIP3 H2 4391 10.602 7.624 5.524 0.2740 -0.0755 -0.0001 13096TIP3 OH2 4392 11.043 3.359 0.149 0.1197 -0.6494 0.5316 13096TIP3 H1 4393 11.132 3.331 0.127 0.1966 -0.5156 0.6693 13096TIP3 H2 4394 11.043 3.367 0.245 -0.4271 -1.9611 0.6613 13097TIP3 OH2 4395 6.608 11.870 5.431 0.1229 0.0090 0.3510 13097TIP3 H1 4396 6.632 11.962 5.421 -1.0632 0.3500 0.3895 13097TIP3 H2 4397 6.691 11.823 5.439 0.7339 1.1116 0.6400 13098TIP3 OH2 4398 10.923 1.029 13.791 0.1585 -0.1239 0.0031 13098TIP3 H1 4399 10.873 0.948 13.779 0.8646 -0.5443 -0.1323 13098TIP3 H2 4400 10.937 1.062 13.702 2.7763 -1.6486 -0.2535 13099TIP3 OH2 4401 11.463 0.899 12.082 -0.4230 0.4086 0.0452 13099TIP3 H1 4402 11.510 0.816 12.075 -0.1367 0.4842 0.9607 13099TIP3 H2 4403 11.480 0.929 12.171 -0.3696 1.5441 -0.3335 13100TIP3 OH2 4404 6.222 5.130 3.605 -0.0437 -0.7053 0.0253 13100TIP3 H1 4405 6.235 5.152 3.697 -1.0396 2.1674 -0.4150 13100TIP3 H2 4406 6.129 5.148 3.589 -0.1085 -2.0452 -1.3375 13101TIP3 OH2 4407 2.390 5.941 2.694 -0.0643 0.0727 -0.1751 13101TIP3 H1 4408 2.330 6.013 2.714 -0.6618 -0.4852 0.1001 13101TIP3 H2 4409 2.340 5.885 2.634 0.0403 -0.5826 0.3372 13102TIP3 OH2 4410 0.314 11.062 1.273 -0.4996 -0.4811 0.3711 13102TIP3 H1 4411 0.326 11.015 1.191 -2.8636 1.0908 -0.9733 13102TIP3 H2 4412 0.273 11.144 1.248 -1.1457 0.1279 3.1239 13103TIP3 OH2 4413 6.604 4.548 13.860 -0.4420 0.3276 0.1696 13103TIP3 H1 4414 6.638 4.532 13.948 -0.6526 -2.8530 -0.2163 13103TIP3 H2 4415 6.514 4.577 13.874 -0.6957 -0.8149 0.9993 13104TIP3 OH2 4416 11.958 8.775 5.151 0.2622 0.0617 1.0458 13104TIP3 H1 4417 11.917 8.688 5.143 0.5863 -0.0035 -0.0984 13104TIP3 H2 4418 12.022 8.764 5.221 -0.2734 -0.4003 1.4717 13105TIP3 OH2 4419 5.457 3.902 11.737 -0.0216 -0.6930 0.0559 13105TIP3 H1 4420 5.507 3.871 11.813 -0.0964 0.8484 0.7733 13105TIP3 H2 4421 5.418 3.823 11.701 2.1847 -1.8427 -0.0032 13106TIP3 OH2 4422 3.356 0.366 12.430 -0.3875 -0.9250 0.3002 13106TIP3 H1 4423 3.421 0.424 12.391 0.4399 -3.0897 -1.8125 13106TIP3 H2 4424 3.392 0.344 12.516 0.2604 0.0715 0.2953 13107TIP3 OH2 4425 7.414 0.977 5.354 0.3665 -0.4165 -0.2652 13107TIP3 H1 4426 7.432 0.965 5.447 3.2950 -1.5823 -0.8804 13107TIP3 H2 4427 7.348 0.911 5.333 -0.7476 0.2198 1.0146 13108TIP3 OH2 4428 0.746 2.681 11.493 -0.0758 0.7357 0.3446 13108TIP3 H1 4429 0.711 2.673 11.405 1.1217 0.9934 -0.1760 13108TIP3 H2 4430 0.710 2.763 11.527 1.3548 1.9118 -0.8376 13109TIP3 OH2 4431 6.278 9.605 2.794 0.1927 0.3980 0.0004 13109TIP3 H1 4432 6.365 9.635 2.767 0.8956 0.1444 1.8329 13109TIP3 H2 4433 6.238 9.682 2.835 -0.0925 0.2584 -0.0123 13110TIP3 OH2 4434 11.280 8.912 1.834 -0.3538 -0.5309 0.1686 13110TIP3 H1 4435 11.352 8.939 1.891 0.0069 -2.1430 0.5285 13110TIP3 H2 4436 11.234 8.994 1.812 -0.3536 0.1836 2.5543 13111TIP3 OH2 4437 0.175 5.214 0.655 0.3058 0.5265 -0.9288 13111TIP3 H1 4438 0.192 5.124 0.626 1.0744 -0.0904 1.2418 13111TIP3 H2 4439 0.132 5.204 0.740 0.5218 2.2116 -0.5824 13112TIP3 OH2 4440 2.424 4.881 10.542 -0.3095 0.2275 0.2487 13112TIP3 H1 4441 2.347 4.907 10.492 -0.4521 0.8431 0.7683 13112TIP3 H2 4442 2.388 4.841 10.622 -0.1202 1.6402 1.0716 13113TIP3 OH2 4443 0.189 9.193 12.220 -0.0176 -0.0012 0.4475 13113TIP3 H1 4444 0.241 9.119 12.190 0.4312 0.0855 0.9955 13113TIP3 H2 4445 0.150 9.164 12.302 -0.0957 0.2570 0.5046 13114TIP3 OH2 4446 11.460 5.246 2.738 0.2351 0.1554 0.0373 13114TIP3 H1 4447 11.516 5.266 2.813 1.9025 -2.0880 -0.4980 13114TIP3 H2 4448 11.520 5.234 2.665 -1.0066 -1.2656 -0.8250 13115TIP3 OH2 4449 8.818 1.415 10.279 0.1622 0.3167 -0.6378 13115TIP3 H1 4450 8.779 1.476 10.216 -0.7870 0.3778 -0.0144 13115TIP3 H2 4451 8.743 1.379 10.327 0.8917 0.7726 0.9141 13116TIP3 OH2 4452 7.567 2.711 2.422 -0.2961 0.3036 -0.3269 13116TIP3 H1 4453 7.597 2.801 2.432 1.6584 -0.3861 0.4973 13116TIP3 H2 4454 7.631 2.659 2.471 -2.7465 -1.3393 1.3294 13117TIP3 OH2 4455 9.454 11.953 0.756 0.4250 -0.0696 -0.1601 13117TIP3 H1 4456 9.519 11.958 0.686 0.2614 0.8935 -0.2592 13117TIP3 H2 4457 9.434 12.045 0.776 -1.5405 -0.3125 -0.7369 13118TIP3 OH2 4458 8.211 8.818 13.336 0.4418 -0.4073 -0.0590 13118TIP3 H1 4459 8.230 8.850 13.424 -0.5292 -0.1097 0.0528 13118TIP3 H2 4460 8.203 8.723 13.347 0.4348 -0.3835 0.1515 13119TIP3 OH2 4461 4.565 4.111 11.740 0.0588 0.6532 0.5611 13119TIP3 H1 4462 4.535 4.171 11.673 1.0520 2.1708 1.4211 13119TIP3 H2 4463 4.653 4.085 11.712 -0.5666 -0.9244 -0.1019 13120TIP3 OH2 4464 8.713 0.178 1.635 0.1664 -0.1478 -0.2255 13120TIP3 H1 4465 8.673 0.110 1.689 -0.7824 -0.3342 -1.1352 13120TIP3 H2 4466 8.785 0.133 1.590 0.5017 -0.1679 0.3191 13121TIP3 OH2 4467 6.598 8.202 13.872 -0.2797 0.2620 -0.4502 13121TIP3 H1 4468 6.572 8.281 13.919 -1.1471 -0.5028 0.4056 13121TIP3 H2 4469 6.586 8.223 13.780 0.4096 1.4366 -0.2839 13122TIP3 OH2 4470 11.545 10.825 12.358 0.0497 -0.0060 0.3091 13122TIP3 H1 4471 11.478 10.884 12.324 -0.5570 -1.3412 -0.9296 13122TIP3 H2 4472 11.604 10.811 12.284 -0.9317 -2.4846 -0.1063 13123TIP3 OH2 4473 10.875 10.030 4.656 -0.2298 0.0245 0.3007 13123TIP3 H1 4474 10.969 10.026 4.674 -0.0733 -1.1967 -0.6657 13123TIP3 H2 4475 10.869 10.026 4.560 -1.3101 -1.5602 0.3946 13124TIP3 OH2 4476 11.033 3.715 11.818 0.0129 -0.5222 -0.2444 13124TIP3 H1 4477 11.058 3.808 11.814 1.9085 -1.0338 -1.5127 13124TIP3 H2 4478 11.100 3.675 11.872 0.4641 -1.4895 -1.4741 13125TIP3 OH2 4479 9.314 9.216 3.398 -0.3777 0.0269 0.5960 13125TIP3 H1 4480 9.361 9.223 3.315 0.4051 1.4897 1.1370 13125TIP3 H2 4481 9.243 9.154 3.380 0.2273 -0.2609 -0.9426 13126TIP3 OH2 4482 0.848 6.659 10.073 0.3697 -0.3176 -0.3360 13126TIP3 H1 4483 0.779 6.635 10.135 0.5927 -0.0017 0.0373 13126TIP3 H2 4484 0.811 6.639 9.987 -0.3056 0.1471 -0.1582 13127TIP3 OH2 4485 4.600 11.875 2.033 0.6529 0.2353 0.1582 13127TIP3 H1 4486 4.607 11.927 2.113 -0.4144 0.1699 0.2953 13127TIP3 H2 4487 4.542 11.926 1.976 1.0527 0.0678 -0.4135 13128TIP3 OH2 4488 4.695 5.586 2.431 -0.4364 -0.0055 0.5225 13128TIP3 H1 4489 4.720 5.499 2.403 -1.3174 -0.2043 0.3350 13128TIP3 H2 4490 4.599 5.586 2.429 -0.4659 1.5113 -1.1942 13129TIP3 OH2 4491 9.729 1.537 13.745 0.3284 0.1525 0.6630 13129TIP3 H1 4492 9.653 1.522 13.689 -1.2356 2.0538 2.1202 13129TIP3 H2 4493 9.801 1.492 13.701 -1.6696 -2.0043 -0.6273 13130TIP3 OH2 4494 0.418 1.357 13.827 -0.2230 -0.5149 0.3507 13130TIP3 H1 4495 0.460 1.412 13.893 -1.3699 1.9485 -0.8600 13130TIP3 H2 4496 0.365 1.295 13.878 0.1084 0.3293 1.7627 13131TIP3 OH2 4497 6.859 7.858 1.791 -0.0603 1.1211 -0.4943 13131TIP3 H1 4498 6.824 7.868 1.703 -0.8237 2.6732 -0.0485 13131TIP3 H2 4499 6.954 7.854 1.779 -0.1640 1.2407 -1.4022 13132TIP3 OH2 4500 3.664 0.428 0.872 0.4679 -0.3840 -0.3675 13132TIP3 H1 4501 3.578 0.389 0.890 0.7638 -2.3462 -2.7584 13132TIP3 H2 4502 3.694 0.460 0.958 -1.6088 -1.7634 0.9644 13133TIP3 OH2 4503 7.043 10.748 3.366 0.6308 0.4911 -0.0805 13133TIP3 H1 4504 7.076 10.836 3.349 0.0718 0.6198 -0.5182 13133TIP3 H2 4505 6.957 10.746 3.323 0.6504 -0.2738 -0.0880 13134TIP3 OH2 4506 7.632 9.536 2.622 -0.5222 0.1017 -0.5938 13134TIP3 H1 4507 7.619 9.491 2.705 -0.3737 2.5072 0.8073 13134TIP3 H2 4508 7.594 9.476 2.557 -0.9977 -1.6689 1.2032 13135TIP3 OH2 4509 1.504 8.500 0.979 0.1137 -0.4643 0.2583 13135TIP3 H1 4510 1.414 8.517 0.952 -0.3600 -3.9102 -0.9083 13135TIP3 H2 4511 1.558 8.532 0.907 -0.2053 0.9388 0.6246 13136TIP3 OH2 4512 6.787 3.631 5.079 0.5502 0.4734 -0.3727 13136TIP3 H1 4513 6.841 3.692 5.129 -0.0676 -0.3239 1.3496 13136TIP3 H2 4514 6.831 3.547 5.089 -0.0538 0.1484 -0.4195 13137TIP3 OH2 4515 1.090 10.040 1.300 -0.3240 -0.3272 0.4924 13137TIP3 H1 4516 1.055 10.109 1.243 -0.7354 -1.2202 -0.3592 13137TIP3 H2 4517 1.058 9.959 1.262 0.3180 -1.0127 1.3724 13138TIP3 OH2 4518 8.970 7.319 2.426 0.1581 0.2905 -0.5582 13138TIP3 H1 4519 8.920 7.237 2.415 0.2492 0.1167 0.3008 13138TIP3 H2 4520 8.967 7.337 2.520 0.1801 1.2593 -0.7351 13139TIP3 OH2 4521 5.964 5.407 0.111 0.0110 -0.1406 0.3534 13139TIP3 H1 4522 6.000 5.353 0.042 -0.1745 0.2684 -0.0701 13139TIP3 H2 4523 5.931 5.345 0.176 -3.6905 -0.7407 -1.8230 13140TIP3 OH2 4524 10.856 5.767 1.627 -0.4902 -0.1175 0.5562 13140TIP3 H1 4525 10.790 5.836 1.642 -1.5161 -1.2367 1.3505 13140TIP3 H2 4526 10.877 5.735 1.714 -0.7143 -1.4319 0.1453 13141TIP3 OH2 4527 8.857 6.378 0.223 0.0589 0.2025 0.0708 13141TIP3 H1 4528 8.853 6.338 0.136 1.2752 -1.4910 0.7321 13141TIP3 H2 4529 8.791 6.446 0.221 2.1280 2.4079 -3.2293 13142TIP3 OH2 4530 4.139 11.192 10.854 0.2056 -0.3191 -0.4912 13142TIP3 H1 4531 4.150 11.110 10.902 -0.6702 -0.7368 -0.9946 13142TIP3 H2 4532 4.046 11.210 10.858 0.4066 0.7354 -0.2725 13143TIP3 OH2 4533 11.304 7.786 13.284 -0.2706 -0.0355 -0.4370 13143TIP3 H1 4534 11.278 7.813 13.372 -1.5956 0.1454 -0.8672 13143TIP3 H2 4535 11.270 7.855 13.227 0.3702 -0.2712 -1.1279 13144TIP3 OH2 4536 7.770 12.172 13.055 -1.0317 -0.1770 -0.1471 13144TIP3 H1 4537 7.833 12.120 13.004 0.2762 1.7501 -0.5797 13144TIP3 H2 4538 7.689 12.167 13.005 -0.8561 -1.5118 -0.3404 13145TIP3 OH2 4539 8.507 5.456 9.345 -0.5176 0.3404 -0.4121 13145TIP3 H1 4540 8.530 5.433 9.255 0.2856 -1.6238 0.2521 13145TIP3 H2 4541 8.563 5.401 9.399 0.2842 2.7491 1.3513 13146TIP3 OH2 4542 8.722 0.682 0.148 0.3114 -0.8380 -0.3301 13146TIP3 H1 4543 8.627 0.678 0.157 0.0176 0.6887 -2.0930 13146TIP3 H2 4544 8.755 0.703 0.235 -1.0635 -0.2677 0.0712 13147TIP3 OH2 4545 10.488 11.313 3.968 -0.3616 0.4410 0.1780 13147TIP3 H1 4546 10.469 11.306 4.061 0.2968 0.6575 0.3330 13147TIP3 H2 4547 10.410 11.354 3.930 -0.9181 -0.2843 0.5167 13148TIP3 OH2 4548 7.874 3.612 9.724 -0.5516 -0.0821 -0.2755 13148TIP3 H1 4549 7.922 3.665 9.787 -0.9972 1.0604 -0.8611 13148TIP3 H2 4550 7.848 3.674 9.655 -1.2416 -1.0305 -0.9019 13149TIP3 OH2 4551 4.102 9.759 10.690 0.0477 -0.0855 -0.0592 13149TIP3 H1 4552 4.147 9.813 10.756 -0.7823 -0.2326 0.6531 13149TIP3 H2 4553 4.064 9.687 10.741 -1.1582 0.1450 -0.5993 13150TIP3 OH2 4554 12.183 9.199 3.424 0.1364 -0.1226 0.5850 13150TIP3 H1 4555 12.143 9.115 3.403 1.4301 -0.5259 -0.3881 13150TIP3 H2 4556 12.232 9.184 3.505 -0.2872 -0.0698 0.8572 13151TIP3 OH2 4557 1.661 8.510 12.772 0.0837 0.0136 -0.0219 13151TIP3 H1 4558 1.688 8.583 12.827 1.8621 -1.0617 0.6276 13151TIP3 H2 4559 1.640 8.440 12.835 0.5732 -0.7237 -0.6615 13152TIP3 OH2 4560 8.141 7.095 4.369 0.2284 -0.3750 -0.2501 13152TIP3 H1 4561 8.144 7.014 4.419 0.6971 -0.3889 -0.3014 13152TIP3 H2 4562 8.187 7.076 4.288 0.0208 -0.1666 -0.4185 13153TIP3 OH2 4563 11.375 11.348 12.399 -0.0440 -0.2737 -0.5461 13153TIP3 H1 4564 11.461 11.318 12.369 0.4181 -0.5662 0.9821 13153TIP3 H2 4565 11.313 11.285 12.362 0.4533 -0.3858 -1.2020 13154TIP3 OH2 4566 7.488 6.296 0.455 0.4612 -0.1580 -0.2421 13154TIP3 H1 4567 7.544 6.273 0.529 0.3885 -0.0215 -0.1456 13154TIP3 H2 4568 7.446 6.378 0.481 -0.9623 -1.0375 0.3246 13155TIP3 OH2 4569 4.750 6.572 10.447 0.2708 0.1194 0.1334 13155TIP3 H1 4570 4.805 6.532 10.515 0.0868 -3.1960 -1.4501 13155TIP3 H2 4571 4.663 6.533 10.462 0.2652 -0.8119 -1.9968 13156TIP3 OH2 4572 1.343 12.171 10.126 0.0304 -0.2590 0.3731 13156TIP3 H1 4573 1.402 12.195 10.054 -0.5376 -1.2256 -0.4540 13156TIP3 H2 4574 1.256 12.190 10.092 -0.4028 -2.7030 -0.0732 13157TIP3 OH2 4575 8.312 8.051 11.262 -0.5157 -0.6790 0.2608 13157TIP3 H1 4576 8.335 8.100 11.184 -0.2499 -1.9048 -0.4583 13157TIP3 H2 4577 8.262 8.112 11.316 0.0568 0.4501 -0.4637 13158TIP3 OH2 4578 0.891 6.280 1.826 -0.5429 0.1559 0.1681 13158TIP3 H1 4579 0.837 6.233 1.889 -0.9618 0.2007 -0.1546 13158TIP3 H2 4580 0.830 6.338 1.781 -0.3049 -0.0946 -0.4855 13159TIP3 OH2 4581 8.138 1.983 1.932 0.1533 -0.4867 -0.1747 13159TIP3 H1 4582 8.060 1.937 1.903 -0.2814 -0.8217 1.4180 13159TIP3 H2 4583 8.210 1.942 1.884 -0.5617 -0.6933 -1.0870 13160TIP3 OH2 4584 10.279 7.607 12.920 -0.1352 0.3663 -0.0764 13160TIP3 H1 4585 10.345 7.669 12.889 -0.0689 -0.3111 -1.3719 13160TIP3 H2 4586 10.210 7.610 12.853 -2.5517 2.6637 2.2583 13161TIP3 OH2 4587 9.733 9.128 2.184 -0.4213 -0.7025 0.1474 13161TIP3 H1 4588 9.654 9.183 2.186 0.6844 0.9793 -0.2962 13161TIP3 H2 4589 9.780 9.151 2.265 0.2229 -0.7346 -0.2099 13162TIP3 OH2 4590 11.341 1.394 4.582 -0.1966 0.0896 -0.4594 13162TIP3 H1 4591 11.409 1.417 4.645 2.2217 -0.7671 -2.5745 13162TIP3 H2 4592 11.284 1.333 4.630 1.6054 -0.6299 0.8819 13163TIP3 OH2 4593 6.366 10.104 4.280 -0.4508 0.4202 0.4224 13163TIP3 H1 4594 6.380 10.186 4.326 -0.0497 0.5508 0.0715 13163TIP3 H2 4595 6.426 10.107 4.206 -0.4556 -0.1718 0.3855 13164TIP3 OH2 4596 6.927 8.704 13.411 0.1563 0.0661 0.3003 13164TIP3 H1 4597 6.837 8.684 13.386 0.0874 0.9047 -0.1265 13164TIP3 H2 4598 6.953 8.629 13.465 -0.3677 -0.7890 -0.6006 13165TIP3 OH2 4599 7.049 0.963 0.554 0.0231 0.0078 -0.0753 13165TIP3 H1 4600 7.082 0.991 0.639 1.4152 0.4745 -0.7379 13165TIP3 H2 4601 6.960 0.998 0.549 -0.6646 -1.3043 1.7793 13166TIP3 OH2 4602 8.771 8.708 9.130 -0.1993 -0.4532 -0.6623 13166TIP3 H1 4603 8.812 8.788 9.162 -2.1132 -0.2097 1.4102 13166TIP3 H2 4604 8.690 8.737 9.089 -1.1106 -1.3087 0.4518 13167TIP3 OH2 4605 3.190 10.577 10.349 0.1117 0.1240 -0.0289 13167TIP3 H1 4606 3.137 10.533 10.282 -2.1558 0.7779 1.2447 13167TIP3 H2 4607 3.280 10.550 10.329 -0.7866 -2.0820 -1.5113 13168TIP3 OH2 4608 1.005 7.288 8.523 0.0848 -0.2740 0.1609 13168TIP3 H1 4609 1.080 7.332 8.483 -0.0758 -0.3791 -0.2577 13168TIP3 H2 4610 1.027 7.195 8.519 -0.6379 -0.4075 -1.1632 13169TIP3 OH2 4611 10.200 3.902 1.068 0.0133 0.2675 -0.0654 13169TIP3 H1 4612 10.184 3.810 1.050 0.8485 0.1621 -0.3367 13169TIP3 H2 4613 10.260 3.930 0.999 -0.4743 1.1022 -0.1740 13170TIP3 OH2 4614 6.891 10.477 13.754 0.2021 -0.5352 -0.2606 13170TIP3 H1 4615 6.871 10.492 13.846 -1.2103 -1.2144 -0.4348 13170TIP3 H2 4616 6.884 10.564 13.713 2.0545 -0.0099 0.4534 13171TIP3 OH2 4617 10.011 8.049 11.432 -0.0897 -0.5280 0.3757 13171TIP3 H1 4618 10.034 8.140 11.450 0.5042 -1.1354 3.2742 13171TIP3 H2 4619 10.022 8.005 11.516 -1.5966 -3.0412 -0.6251 13172TIP3 OH2 4620 6.234 7.193 9.338 0.8739 -0.4343 -0.0058 13172TIP3 H1 4621 6.178 7.198 9.260 -1.4647 -0.2923 1.5765 13172TIP3 H2 4622 6.259 7.101 9.343 -1.7340 -1.1885 0.8028 13173TIP3 OH2 4623 11.857 9.690 2.620 0.3117 -0.1053 -0.8398 13173TIP3 H1 4624 11.878 9.783 2.605 0.9385 0.1988 1.4529 13173TIP3 H2 4625 11.902 9.644 2.549 3.3857 1.0911 0.1392 13174TIP3 OH2 4626 5.520 4.033 10.288 0.0921 0.2961 -0.3113 13174TIP3 H1 4627 5.603 4.030 10.336 0.5948 1.9598 -1.0070 13174TIP3 H2 4628 5.537 3.985 10.207 0.5503 1.0862 -0.6880 13175TIP3 OH2 4629 1.039 5.685 3.329 -0.3859 0.0239 -0.4151 13175TIP3 H1 4630 1.030 5.683 3.425 0.3654 0.9838 -0.3019 13175TIP3 H2 4631 0.989 5.762 3.302 1.7636 1.4992 -0.4535 13176TIP3 OH2 4632 6.005 3.069 1.177 -0.5392 -0.0956 0.3530 13176TIP3 H1 4633 5.981 3.141 1.235 -1.0076 -0.0854 0.1519 13176TIP3 H2 4634 5.957 2.994 1.212 -0.1821 -0.2775 0.4628 13177TIP3 OH2 4635 3.448 2.660 4.181 -0.1958 0.3985 0.2354 13177TIP3 H1 4636 3.393 2.705 4.245 -0.4854 1.6623 -0.8373 13177TIP3 H2 4637 3.536 2.694 4.198 -0.0125 -0.3881 0.9003 13178TIP3 OH2 4638 1.217 2.136 11.414 -0.2812 0.5781 0.3059 13178TIP3 H1 4639 1.283 2.085 11.460 0.4012 2.9008 2.0396 13178TIP3 H2 4640 1.161 2.070 11.373 1.8449 -1.4946 0.5239 13179TIP3 OH2 4641 6.274 11.410 4.567 0.5252 0.5191 0.2974 13179TIP3 H1 4642 6.304 11.444 4.483 -1.9971 -0.0112 -0.9185 13179TIP3 H2 4643 6.189 11.452 4.581 0.3763 -0.2519 2.0595 13180TIP3 OH2 4644 11.022 6.717 3.204 0.4148 -0.2516 -0.5668 13180TIP3 H1 4645 11.066 6.799 3.226 -1.3364 1.0657 -1.7075 13180TIP3 H2 4646 11.086 6.669 3.151 2.0802 -0.4441 1.4725 13181TIP3 OH2 4647 7.525 7.734 10.027 -0.0108 0.1593 -0.4549 13181TIP3 H1 4648 7.549 7.743 9.935 -0.9786 2.7028 -0.5434 13181TIP3 H2 4649 7.432 7.714 10.027 0.0880 -0.3468 -0.0061 13182TIP3 OH2 4650 10.868 1.310 1.459 -0.3647 -0.1181 -0.4319 13182TIP3 H1 4651 10.822 1.227 1.469 -1.1688 0.0231 -2.4901 13182TIP3 H2 4652 10.954 1.285 1.424 0.5774 -0.2475 1.7885 13183TIP3 OH2 4653 11.417 0.093 4.090 0.2026 0.1585 -0.1690 13183TIP3 H1 4654 11.511 0.074 4.084 0.3088 0.1769 1.0869 13183TIP3 H2 4655 11.385 0.034 4.159 -0.3619 1.3342 0.6139 13184TIP3 OH2 4656 5.356 9.880 5.484 -0.6317 -0.5062 0.1902 13184TIP3 H1 4657 5.446 9.852 5.498 -0.0589 1.4906 0.8347 13184TIP3 H2 4658 5.303 9.817 5.533 0.2649 -2.5569 -1.3854 13185TIP3 OH2 4659 1.353 8.033 3.240 0.0760 0.2783 0.4383 13185TIP3 H1 4660 1.265 8.004 3.215 0.0083 0.4956 0.4300 13185TIP3 H2 4661 1.410 7.962 3.210 0.0754 0.8502 -0.9946 13186TIP3 OH2 4662 2.920 10.532 2.361 0.2080 -0.2606 0.3747 13186TIP3 H1 4663 3.013 10.510 2.372 0.7327 0.3928 -2.1735 13186TIP3 H2 4664 2.887 10.464 2.302 0.3193 1.9924 -2.5323 13187TIP3 OH2 4665 1.221 5.281 12.375 -0.0269 0.4184 0.3318 13187TIP3 H1 4666 1.192 5.371 12.367 -0.1502 0.3480 0.0075 13187TIP3 H2 4667 1.144 5.228 12.355 -0.5711 0.2295 2.6476 13188TIP3 OH2 4668 4.351 1.878 11.286 -0.0576 -0.0880 -0.2429 13188TIP3 H1 4669 4.313 1.948 11.338 1.0215 0.4377 -0.1211 13188TIP3 H2 4670 4.277 1.837 11.242 -0.9687 -0.3994 1.5136 13189TIP3 OH2 4671 7.519 10.037 1.487 0.1398 -0.6570 -0.1089 13189TIP3 H1 4672 7.607 9.999 1.489 1.0747 1.4237 1.1241 13189TIP3 H2 4673 7.517 10.099 1.559 -2.3811 -0.6396 -0.0761 13190TIP3 OH2 4674 4.176 12.228 11.033 0.7568 -0.5555 -0.1562 13190TIP3 H1 4675 4.152 12.143 10.997 0.0355 -1.0074 1.2943 13190TIP3 H2 4676 4.194 0.022 10.957 -0.4001 -1.5296 -1.1644 13191TIP3 OH2 4677 9.063 7.044 1.208 -0.0758 -0.5624 -0.3955 13191TIP3 H1 4678 9.058 7.013 1.298 -0.9711 1.2557 0.2366 13191TIP3 H2 4679 9.121 6.982 1.164 1.3050 -0.8454 1.7084 13192TIP3 OH2 4680 0.591 9.038 9.094 0.3019 0.3689 -0.4243 13192TIP3 H1 4681 0.575 9.026 9.000 1.7304 -3.1954 -0.3599 13192TIP3 H2 4682 0.682 9.068 9.100 -0.1812 1.8517 -0.1731 13193TIP3 OH2 4683 10.541 7.355 10.614 0.1574 -0.2023 -0.0931 13193TIP3 H1 4684 10.632 7.383 10.614 0.0810 0.0540 -0.8647 13193TIP3 H2 4685 10.492 7.431 10.646 0.3657 -0.9386 2.2047 13194TIP3 OH2 4686 3.214 0.089 2.818 -0.3861 0.2644 0.3197 13194TIP3 H1 4687 3.159 0.059 2.890 0.6318 -0.0202 1.0012 13194TIP3 H2 4688 3.266 0.160 2.856 -0.1143 0.3748 -0.2432 13195TIP3 OH2 4689 5.020 10.254 3.523 -0.7358 -0.9041 -0.1684 13195TIP3 H1 4690 5.013 10.281 3.432 -0.4048 1.8364 0.5241 13195TIP3 H2 4691 4.934 10.219 3.545 -1.8739 1.3480 -0.7315 13196TIP3 OH2 4692 8.441 9.315 3.663 -0.9648 0.2182 -0.7591 13196TIP3 H1 4693 8.424 9.267 3.744 0.4334 2.4504 0.9955 13196TIP3 H2 4694 8.359 9.359 3.643 -0.2733 3.1626 2.0785 13197TIP3 OH2 4695 7.657 10.046 0.385 -0.3254 0.2391 -0.3023 13197TIP3 H1 4696 7.664 9.955 0.358 0.7538 0.5430 -1.1044 13197TIP3 H2 4697 7.746 10.080 0.379 -0.6869 1.3048 0.1414 13198TIP3 OH2 4698 3.964 6.594 13.641 -0.0514 0.5841 -1.1589 13198TIP3 H1 4699 4.013 6.551 13.571 0.2837 1.5744 -1.5483 13198TIP3 H2 4700 3.885 6.627 13.598 0.7234 2.2654 -1.3702 13199TIP3 OH2 4701 12.210 2.263 9.397 -0.7817 -0.3105 0.2797 13199TIP3 H1 4702 12.223 2.324 9.325 0.7750 -1.4109 -0.4427 13199TIP3 H2 4703 12.187 2.318 9.472 -0.1041 1.0804 -0.4921 13200TIP3 OH2 4704 8.524 5.223 12.170 -0.5431 -0.2920 -0.3519 13200TIP3 H1 4705 8.509 5.135 12.205 3.0914 -1.1966 -0.5871 13200TIP3 H2 4706 8.553 5.208 12.080 0.5933 1.0707 -0.2464 13201TIP3 OH2 4707 8.361 4.153 3.895 -0.1419 0.4752 0.2257 13201TIP3 H1 4708 8.314 4.236 3.888 0.4564 0.9729 1.7111 13201TIP3 H2 4709 8.449 4.178 3.923 1.0031 -0.4345 -2.2542 13202TIP3 OH2 4710 4.134 9.361 9.691 0.0623 0.0602 -0.2106 13202TIP3 H1 4711 4.176 9.302 9.753 0.6471 -0.5019 -1.1180 13202TIP3 H2 4712 4.041 9.341 9.698 -0.1852 1.6503 2.1711 13203TIP3 OH2 4713 5.254 6.612 2.560 0.2877 0.4541 0.5224 13203TIP3 H1 4714 5.254 6.614 2.464 -0.2520 0.2943 0.5137 13203TIP3 H2 4715 5.169 6.650 2.584 -0.1032 -0.6256 0.9025 13204TIP3 OH2 4716 2.168 1.855 10.662 -0.2822 0.2204 -0.2449 13204TIP3 H1 4717 2.240 1.898 10.709 -0.0456 -0.4907 0.0585 13204TIP3 H2 4718 2.111 1.927 10.634 0.4669 0.7771 -0.3573 13205TIP3 OH2 4719 4.458 1.708 5.368 -0.4912 0.5690 -0.5807 13205TIP3 H1 4720 4.413 1.729 5.450 0.3571 -0.3174 0.1418 13205TIP3 H2 4721 4.451 1.613 5.359 2.6310 0.0907 0.5174 13206TIP3 OH2 4722 2.233 0.165 3.514 -0.4183 -0.3509 -0.8021 13206TIP3 H1 4723 2.164 0.178 3.579 1.4187 -2.0106 1.6493 13206TIP3 H2 4724 2.247 0.070 3.512 2.2928 -0.0336 -0.5840 13207TIP3 OH2 4725 10.237 4.766 13.008 -0.0974 -0.0676 0.0567 13207TIP3 H1 4726 10.228 4.757 12.913 -0.0104 -0.5818 0.0966 13207TIP3 H2 4727 10.292 4.844 13.019 0.3073 -0.2919 -0.3306 13208TIP3 OH2 4728 4.463 2.890 0.371 -0.2014 -0.0019 -0.2275 13208TIP3 H1 4729 4.459 2.958 0.303 -1.1346 0.8268 0.6343 13208TIP3 H2 4730 4.377 2.849 0.369 -2.0727 3.1201 3.4803 13209TIP3 OH2 4731 3.709 10.586 10.377 0.4349 0.4303 0.3182 13209TIP3 H1 4732 3.643 10.592 10.308 0.4007 0.0080 0.3075 13209TIP3 H2 4733 3.792 10.579 10.331 0.2079 -3.3479 0.1319 13210TIP3 OH2 4734 6.069 6.606 12.151 0.2791 0.6499 0.2806 13210TIP3 H1 4735 6.060 6.513 12.130 -1.8093 0.7078 0.6971 13210TIP3 H2 4736 6.087 6.648 12.067 -0.5889 0.0566 -0.2206 13211TIP3 OH2 4737 7.936 0.434 12.490 0.5954 0.3061 0.6383 13211TIP3 H1 4738 7.884 0.508 12.457 2.7186 1.4407 -0.3116 13211TIP3 H2 4739 7.878 0.359 12.481 -0.8689 1.4970 -0.4229 13212TIP3 OH2 4740 6.515 1.194 1.817 -0.0399 0.3011 0.8541 13212TIP3 H1 4741 6.451 1.132 1.784 0.7340 0.3449 -0.8227 13212TIP3 H2 4742 6.478 1.280 1.797 0.8058 0.3305 -0.8079 13213TIP3 OH2 4743 7.864 11.255 3.693 0.4934 -0.1340 -0.3500 13213TIP3 H1 4744 7.918 11.330 3.671 -0.1175 -0.1347 -2.0101 13213TIP3 H2 4745 7.790 11.260 3.632 -0.0626 -1.5340 0.1595 13214TIP3 OH2 4746 2.222 10.816 4.511 0.6204 0.5521 -0.3136 13214TIP3 H1 4747 2.311 10.843 4.490 0.9833 -0.4547 -0.1747 13214TIP3 H2 4748 2.195 10.761 4.437 0.3191 0.4273 -0.1156 13215TIP3 OH2 4749 5.723 8.865 13.254 -0.5420 0.2482 -0.4182 13215TIP3 H1 4750 5.716 8.790 13.194 0.2726 -0.3723 0.2305 13215TIP3 H2 4751 5.643 8.860 13.307 0.8212 -2.0672 1.6866 13216TIP3 OH2 4752 3.478 10.132 4.589 0.2427 0.4713 0.2316 13216TIP3 H1 4753 3.471 10.227 4.589 -0.0365 0.4751 -1.3842 13216TIP3 H2 4754 3.388 10.100 4.597 0.1540 0.3785 -0.9324 13217TIP3 OH2 4755 7.006 0.155 0.408 -0.3731 0.4530 -0.1885 13217TIP3 H1 4756 6.997 0.144 0.313 -0.0340 -0.0714 -0.1668 13217TIP3 H2 4757 7.038 0.070 0.438 -0.5461 0.5977 0.4066 13218TIP3 OH2 4758 8.384 2.697 2.742 0.4555 -0.4164 0.3808 13218TIP3 H1 4759 8.362 2.605 2.758 0.3398 -0.5559 -0.5023 13218TIP3 H2 4760 8.311 2.731 2.690 0.1657 0.3774 1.2737 13219TIP3 OH2 4761 0.131 1.660 5.394 0.5092 -0.3618 -0.5959 13219TIP3 H1 4762 0.188 1.586 5.372 2.8578 1.2660 -0.2661 13219TIP3 H2 4763 0.180 1.737 5.366 -0.5200 1.2672 1.8147 13220TIP3 OH2 4764 9.714 9.256 2.624 1.1343 -0.1542 0.1284 13220TIP3 H1 4765 9.734 9.309 2.546 -0.8024 -1.8493 -1.6257 13220TIP3 H2 4766 9.772 9.180 2.616 0.1375 -0.8922 -0.3456 13221TIP3 OH2 4767 11.001 0.360 11.762 -0.0823 0.2027 0.2868 13221TIP3 H1 4768 11.073 0.329 11.708 1.0761 1.2563 1.1578 13221TIP3 H2 4769 11.016 0.321 11.848 1.2774 2.7988 1.3421 13222TIP3 OH2 4770 10.008 2.059 4.137 0.3106 0.0795 0.0271 13222TIP3 H1 4771 10.053 2.106 4.207 0.1179 0.4447 -0.0910 13222TIP3 H2 4772 9.941 2.008 4.181 -1.5146 2.2518 -0.0673 13223TIP3 OH2 4773 5.107 1.096 11.843 0.0618 -0.3159 0.5866 13223TIP3 H1 4774 5.144 1.041 11.773 1.8705 0.2254 1.0593 13223TIP3 H2 4775 5.058 1.164 11.797 0.9615 -0.1514 -0.1612 13224TIP3 OH2 4776 10.978 6.508 13.341 1.0497 -0.3048 0.5167 13224TIP3 H1 4777 10.946 6.442 13.280 -0.1237 -0.2935 1.0880 13224TIP3 H2 4778 10.904 6.569 13.351 2.3272 1.5540 -0.5738 13225TIP3 OH2 4779 1.714 11.497 5.098 -0.2184 -0.0590 0.1234 13225TIP3 H1 4780 1.742 11.419 5.049 -0.4703 -0.2776 0.3249 13225TIP3 H2 4781 1.782 11.562 5.079 1.1134 -0.9546 1.5930 13226TIP3 OH2 4782 6.976 3.285 12.596 -0.1387 0.3750 -0.1006 13226TIP3 H1 4783 7.049 3.224 12.600 -0.7027 -0.3288 -0.3181 13226TIP3 H2 4784 6.902 3.232 12.565 -1.2932 0.5214 2.1993 13227TIP3 OH2 4785 7.429 1.623 0.399 0.0459 0.2517 -0.3937 13227TIP3 H1 4786 7.366 1.598 0.466 -1.3014 -0.8865 -2.0167 13227TIP3 H2 4787 7.496 1.554 0.402 0.1640 0.3782 -0.0269 13228TIP3 OH2 4788 9.030 8.406 0.609 -0.3127 0.0863 -0.0729 13228TIP3 H1 4789 8.951 8.355 0.588 -1.3971 1.0821 1.3321 13228TIP3 H2 4790 9.064 8.434 0.524 -0.6367 -1.5495 -0.7876 13229TIP3 OH2 4791 0.266 12.112 3.977 0.1506 -0.1483 -0.8150 13229TIP3 H1 4792 0.215 12.186 3.943 0.2562 0.4085 0.2249 13229TIP3 H2 4793 0.217 12.035 3.947 -1.0232 0.3638 -0.3069 13230TIP3 OH2 4794 7.414 0.149 0.355 -0.3466 0.1948 -0.2569 13230TIP3 H1 4795 7.377 0.086 0.293 -0.0259 0.7400 -1.0232 13230TIP3 H2 4796 7.339 0.178 0.407 -1.1505 1.6963 -2.1389 13231TIP3 OH2 4797 6.962 9.890 12.625 0.0320 0.3335 -0.9947 13231TIP3 H1 4798 6.940 9.797 12.614 -0.6690 0.5597 -1.6453 13231TIP3 H2 4799 7.019 9.910 12.551 1.1027 0.1708 -0.2457 13232TIP3 OH2 4800 1.935 4.927 1.953 0.6994 -0.6665 0.2993 13232TIP3 H1 4801 1.963 4.923 2.044 1.0624 -0.8450 0.1815 13232TIP3 H2 4802 2.016 4.919 1.902 0.4101 -1.4949 -0.0492 13233TIP3 OH2 4803 9.151 5.462 0.797 -0.1293 0.1420 0.0760 13233TIP3 H1 4804 9.238 5.501 0.797 0.0582 -0.2470 -0.9608 13233TIP3 H2 4805 9.105 5.505 0.725 -0.1307 -1.0485 -0.6734 13234TIP3 OH2 4806 7.157 8.148 3.422 -0.7184 0.0551 -0.4155 13234TIP3 H1 4807 7.068 8.132 3.454 -1.4219 -0.7121 -2.6079 13234TIP3 H2 4808 7.145 8.186 3.335 1.1177 0.5691 -0.4792 13235TIP3 OH2 4809 0.591 2.792 2.662 0.1467 -0.2006 -0.3266 13235TIP3 H1 4810 0.574 2.706 2.700 0.2974 -0.6146 -1.1672 13235TIP3 H2 4811 0.545 2.853 2.719 0.0166 -0.8377 0.2669 13236TIP3 OH2 4812 1.264 5.512 12.048 -0.0639 0.2132 -0.2360 13236TIP3 H1 4813 1.242 5.503 11.955 0.7130 -2.0125 -0.2558 13236TIP3 H2 4814 1.360 5.509 12.050 -0.0892 -0.3049 0.6670 13237TIP3 OH2 4815 2.232 7.911 9.655 0.2180 -0.1923 0.1563 13237TIP3 H1 4816 2.250 7.868 9.571 -1.8557 -1.0128 0.0709 13237TIP3 H2 4817 2.251 7.843 9.720 0.5780 0.0155 0.2686 13238TIP3 OH2 4818 10.094 2.335 4.234 -0.3157 -0.0294 0.0031 13238TIP3 H1 4819 10.166 2.273 4.245 0.4591 0.8360 0.0013 13238TIP3 H2 4820 10.117 2.385 4.155 -0.3789 0.9425 0.5837 13239TIP3 OH2 4821 2.637 0.336 11.527 -0.0804 -0.2248 -0.6462 13239TIP3 H1 4822 2.562 0.363 11.474 1.0744 0.8340 -1.8201 13239TIP3 H2 4823 2.600 0.279 11.594 -2.2404 1.8179 0.0547 13240TIP3 OH2 4824 5.722 4.301 13.841 0.3684 0.3605 0.1391 13240TIP3 H1 4825 5.699 4.222 13.794 -1.1782 1.0204 -0.2772 13240TIP3 H2 4826 5.739 4.272 13.931 -2.0772 -0.2736 0.4842 13241TIP3 OH2 4827 0.666 4.486 0.696 0.0166 -0.3717 0.3411 13241TIP3 H1 4828 0.622 4.557 0.743 -0.5078 -0.6376 0.2598 13241TIP3 H2 4829 0.753 4.480 0.736 0.0987 0.3774 0.2832 13242TIP3 OH2 4830 5.209 8.519 5.472 -0.6144 0.0847 0.7075 13242TIP3 H1 4831 5.263 8.597 5.480 -0.2913 -0.1883 1.3207 13242TIP3 H2 4832 5.272 8.447 5.466 -0.8978 -0.2174 1.2531 13243TIP3 OH2 4833 10.910 3.362 0.811 -0.5548 -0.0616 -0.3962 13243TIP3 H1 4834 10.945 3.431 0.754 0.4162 -0.4668 -0.3131 13243TIP3 H2 4835 10.976 3.353 0.881 -0.6058 -1.1459 -0.4702 13244TIP3 OH2 4836 1.849 6.849 0.678 -0.5049 0.3490 -0.9965 13244TIP3 H1 4837 1.790 6.904 0.729 0.7309 0.6033 0.2018 13244TIP3 H2 4838 1.889 6.910 0.615 -0.3502 0.4886 -0.7626 13245TIP3 OH2 4839 9.631 7.562 9.948 -0.2905 0.0159 0.0144 13245TIP3 H1 4840 9.701 7.624 9.968 -0.6670 0.5323 -0.2454 13245TIP3 H2 4841 9.618 7.513 10.029 0.0642 0.2212 0.1981 13246TIP3 OH2 4842 2.816 3.088 13.541 -0.2728 0.2951 0.0713 13246TIP3 H1 4843 2.853 3.172 13.515 -0.4100 0.5905 0.7942 13246TIP3 H2 4844 2.782 3.050 13.460 -1.3880 1.5332 -0.0650 13247TIP3 OH2 4845 9.404 6.048 14.097 0.1831 0.0643 -0.2059 13247TIP3 H1 4846 9.474 6.071 14.158 1.4363 0.5938 -1.7602 13247TIP3 H2 4847 9.446 6.052 14.011 -1.7734 0.3884 -1.1942 13248TIP3 OH2 4848 4.200 11.815 11.879 0.0245 0.2383 0.2253 13248TIP3 H1 4849 4.257 11.877 11.833 0.0815 -0.2624 -0.4006 13248TIP3 H2 4850 4.199 11.845 11.970 -0.2735 1.3960 -0.1399 13249TIP3 OH2 4851 1.381 9.526 10.508 -0.0396 -0.1453 0.0934 13249TIP3 H1 4852 1.431 9.608 10.500 -2.3034 1.4502 1.1779 13249TIP3 H2 4853 1.410 9.489 10.591 1.0569 -0.5114 -0.4393 13250TIP3 OH2 4854 10.656 7.639 2.086 0.1476 -0.1442 -0.0486 13250TIP3 H1 4855 10.686 7.718 2.131 0.6890 -0.4271 0.0875 13250TIP3 H2 4856 10.700 7.641 2.001 0.4239 -0.4729 0.0852 13251TIP3 OH2 4857 3.309 10.320 2.618 0.4470 0.5082 -0.4785 13251TIP3 H1 4858 3.314 10.292 2.710 0.7082 -0.8420 -0.8890 13251TIP3 H2 4859 3.216 10.340 2.605 0.1811 -0.5224 -0.2592 13252TIP3 OH2 4860 1.132 3.723 3.714 0.5010 -0.0096 -0.1777 13252TIP3 H1 4861 1.098 3.754 3.798 -1.5645 -0.4812 -0.7821 13252TIP3 H2 4862 1.147 3.802 3.662 -0.5027 0.1964 -0.1724 13253TIP3 OH2 4863 11.159 4.022 1.844 -0.1504 0.5590 -0.4697 13253TIP3 H1 4864 11.095 4.036 1.774 0.4516 2.8938 -0.6320 13253TIP3 H2 4865 11.115 4.055 1.923 0.2247 0.5990 -0.2765 13254TIP3 OH2 4866 5.125 7.925 14.176 0.5975 0.7889 0.5602 13254TIP3 H1 4867 5.078 7.996 14.133 -0.7929 0.3077 1.2000 13254TIP3 H2 4868 5.055 7.870 14.214 1.5732 -1.2723 -0.4449 13255TIP3 OH2 4869 9.466 2.125 11.990 -0.3675 -0.1582 0.4494 13255TIP3 H1 4870 9.440 2.150 11.901 0.8888 0.1036 0.1315 13255TIP3 H2 4871 9.507 2.204 12.025 -0.1177 -0.5133 0.9674 13256TIP3 OH2 4872 7.766 0.854 1.802 0.1130 0.4106 0.7712 13256TIP3 H1 4873 7.683 0.866 1.848 -0.4281 0.1191 -0.0888 13256TIP3 H2 4874 7.740 0.844 1.710 1.1234 0.5659 0.4592 13257TIP3 OH2 4875 5.569 2.758 3.406 0.3848 0.1761 -0.2177 13257TIP3 H1 4876 5.648 2.742 3.353 -1.4858 -0.1737 -3.1065 13257TIP3 H2 4877 5.559 2.678 3.458 2.5705 0.7329 1.1944 13258TIP3 OH2 4878 12.086 10.080 9.588 -0.7233 -0.5477 -0.0022 13258TIP3 H1 4879 12.165 10.108 9.635 0.1420 -0.4696 -1.4379 13258TIP3 H2 4880 12.041 10.162 9.567 -1.0584 -0.5776 0.5597 13259TIP3 OH2 4881 6.666 0.325 8.419 -0.4648 0.1254 0.7918 13259TIP3 H1 4882 6.605 0.260 8.454 1.3014 -1.6596 0.7481 13259TIP3 H2 4883 6.663 0.311 8.324 0.8512 -0.8588 0.8570 13260TIP3 OH2 4884 6.740 2.078 11.800 0.0325 0.4679 1.0270 13260TIP3 H1 4885 6.702 2.146 11.745 2.8319 1.4678 0.1224 13260TIP3 H2 4886 6.788 2.126 11.868 5.2498 -0.0708 -1.7263 13261TIP3 OH2 4887 5.088 4.771 3.853 -0.1006 -0.1096 -0.3776 13261TIP3 H1 4888 5.175 4.746 3.820 0.1094 0.7974 -0.5338 13261TIP3 H2 4889 5.102 4.785 3.947 -0.4125 -1.4042 -0.1174 13262TIP3 OH2 4890 4.301 4.099 1.998 0.4200 0.5265 -0.0289 13262TIP3 H1 4891 4.342 4.044 2.064 0.4673 1.3359 0.6272 13262TIP3 H2 4892 4.371 4.154 1.964 0.2399 0.6592 -0.1948 13263TIP3 OH2 4893 3.326 0.736 1.458 -0.1939 -0.3941 0.1146 13263TIP3 H1 4894 3.318 0.682 1.379 -0.4616 0.8373 -0.7422 13263TIP3 H2 4895 3.237 0.742 1.492 -0.0472 -1.0866 0.6341 13264TIP3 OH2 4896 1.620 5.275 0.270 -0.0372 0.6089 0.7416 13264TIP3 H1 4897 1.553 5.246 0.331 0.2729 1.1048 1.3281 13264TIP3 H2 4898 1.573 5.292 0.188 -0.2388 -1.4416 0.3974 13265TIP3 OH2 4899 8.793 9.973 0.666 0.0816 0.4060 -0.2777 13265TIP3 H1 4900 8.733 9.923 0.722 -0.8623 0.7338 -0.9734 13265TIP3 H2 4901 8.811 9.913 0.593 -0.3135 0.7280 -0.6429 13266TIP3 OH2 4902 7.482 4.171 11.960 -0.4179 0.0263 0.8464 13266TIP3 H1 4903 7.490 4.264 11.939 1.5967 -0.0122 1.2507 13266TIP3 H2 4904 7.444 4.168 12.048 0.0964 0.4977 1.0867 13267TIP3 OH2 4905 6.011 11.447 13.765 -0.1763 0.2864 0.0992 13267TIP3 H1 4906 6.095 11.490 13.782 1.6471 -2.3011 -1.6293 13267TIP3 H2 4907 6.023 11.358 13.799 -1.9258 -0.3746 -0.8969 13268TIP3 OH2 4908 6.572 5.319 1.472 -0.0842 0.0910 -0.0804 13268TIP3 H1 4909 6.531 5.405 1.484 -2.1360 -0.4216 -2.4868 13268TIP3 H2 4910 6.565 5.277 1.558 -2.8118 0.8643 0.1712 13269TIP3 OH2 4911 3.186 0.930 9.602 0.8464 -0.7200 0.6117 13269TIP3 H1 4912 3.120 0.926 9.532 1.8810 -1.8347 -0.3379 13269TIP3 H2 4913 3.149 0.879 9.674 -0.4632 0.8749 1.1391 13270TIP3 OH2 4914 2.842 2.944 3.647 -0.1719 0.2054 -0.6205 13270TIP3 H1 4915 2.748 2.935 3.633 -0.3885 1.0600 0.1690 13270TIP3 H2 4916 2.850 2.995 3.728 0.9746 -0.3731 -0.3341 13271TIP3 OH2 4917 7.172 1.870 3.311 -0.0083 -0.5763 -0.5881 13271TIP3 H1 4918 7.237 1.858 3.380 -0.6433 0.6895 0.2657 13271TIP3 H2 4919 7.196 1.806 3.244 1.4026 -0.9337 0.2229 13272TIP3 OH2 4920 0.905 5.664 0.303 -0.3073 -0.2165 0.5983 13272TIP3 H1 4921 0.956 5.585 0.290 1.6342 0.8999 1.0299 13272TIP3 H2 4922 0.860 5.651 0.387 -1.0078 -1.3440 0.0598 13273TIP3 OH2 4923 9.591 7.672 11.784 -0.2502 -0.6335 0.0617 13273TIP3 H1 4924 9.591 7.704 11.874 0.0039 0.6672 -0.3763 13273TIP3 H2 4925 9.593 7.751 11.730 -1.1808 -1.3609 -1.1056 13274TIP3 OH2 4926 5.905 6.388 13.990 -0.3371 -0.0790 0.0826 13274TIP3 H1 4927 5.828 6.433 14.025 -0.7720 -0.5380 -0.2667 13274TIP3 H2 4928 5.979 6.440 14.020 -0.7503 0.0552 0.9088 13275TIP3 OH2 4929 4.767 1.521 0.340 0.3322 -0.3469 -0.3127 13275TIP3 H1 4930 4.850 1.561 0.366 -0.6760 1.2316 0.6313 13275TIP3 H2 4931 4.768 1.526 0.244 -0.8223 4.5844 -0.3046 13276TIP3 OH2 4932 6.352 12.054 2.196 -0.5407 -0.5935 0.2210 13276TIP3 H1 4933 6.313 11.977 2.156 2.4213 -0.6916 -2.9204 13276TIP3 H2 4934 6.318 12.128 2.146 1.5050 -0.5192 -1.1816 13277TIP3 OH2 4935 0.749 0.331 1.789 -0.4635 -0.4962 -0.2802 13277TIP3 H1 4936 0.731 0.263 1.854 -1.4239 1.0477 1.1393 13277TIP3 H2 4937 0.711 0.298 1.708 -0.7283 -1.7314 0.3275 13278TIP3 OH2 4938 11.925 0.848 12.143 -0.2484 0.1507 0.3296 13278TIP3 H1 4939 11.832 0.834 12.158 -0.4823 2.0989 1.0788 13278TIP3 H2 4940 11.957 0.887 12.225 0.7966 1.2341 -0.5509 13279TIP3 OH2 4941 1.384 6.323 0.657 -0.1465 0.1004 0.2762 13279TIP3 H1 4942 1.382 6.308 0.562 -0.9820 1.6839 0.0167 13279TIP3 H2 4943 1.421 6.242 0.692 -2.1154 -1.5556 -1.1811 13280TIP3 OH2 4944 6.087 3.152 3.069 -0.0467 0.2135 0.2187 13280TIP3 H1 4945 6.095 3.244 3.097 0.7734 0.7893 -1.7497 13280TIP3 H2 4946 6.176 3.126 3.046 -0.7035 0.0579 -2.4869 13281TIP3 OH2 4947 1.539 10.896 0.515 0.0866 -0.0373 -0.0160 13281TIP3 H1 4948 1.584 10.980 0.505 0.9416 -0.5341 -0.5100 13281TIP3 H2 4949 1.558 10.869 0.605 -2.1670 1.3769 0.9720 13282TIP3 OH2 4950 8.505 3.692 9.297 0.2254 -0.0641 0.3633 13282TIP3 H1 4951 8.497 3.603 9.263 1.3806 0.3460 -1.1059 13282TIP3 H2 4952 8.570 3.686 9.367 0.0643 -0.4313 0.4807 13283TIP3 OH2 4953 11.763 3.718 13.102 0.0998 0.0273 0.1132 13283TIP3 H1 4954 11.791 3.633 13.134 -1.4187 -0.0845 1.2771 13283TIP3 H2 4955 11.684 3.738 13.152 0.9103 2.5453 0.5505 13284TIP3 OH2 4956 2.026 6.211 0.769 0.2406 0.1557 -0.0033 13284TIP3 H1 4957 2.043 6.165 0.686 -2.0473 -2.4397 0.7820 13284TIP3 H2 4958 2.085 6.170 0.832 -0.1358 -0.0469 0.2246 13285TIP3 OH2 4959 9.359 1.043 4.203 -0.3147 -0.2766 0.3003 13285TIP3 H1 4960 9.379 1.047 4.109 0.2018 -0.1848 0.4101 13285TIP3 H2 4961 9.264 1.052 4.208 -0.5154 -1.9009 -0.3033 13286TIP3 OH2 4962 10.628 0.327 13.766 0.2469 0.1553 0.1500 13286TIP3 H1 4963 10.711 0.371 13.753 -0.1492 1.1954 0.9318 13286TIP3 H2 4964 10.582 0.336 13.682 0.7692 -0.1140 -0.1697 13287TIP3 OH2 4965 4.969 2.888 11.994 0.1341 -0.1519 -0.0566 13287TIP3 H1 4966 4.914 2.966 11.995 0.8778 0.3854 0.2913 13287TIP3 H2 4967 4.961 2.851 12.082 -1.0956 -1.1268 -0.5453 13288TIP3 OH2 4968 1.314 6.651 13.803 -0.4093 -0.4958 -0.3165 13288TIP3 H1 4969 1.318 6.676 13.711 -2.8071 -0.4915 -0.4698 13288TIP3 H2 4970 1.365 6.718 13.849 0.8038 -0.4931 -1.5972 13289TIP3 OH2 4971 7.901 4.744 2.588 -0.6205 1.1343 0.0236 13289TIP3 H1 4972 7.958 4.735 2.664 -1.0308 -0.3740 0.1868 13289TIP3 H2 4973 7.883 4.837 2.583 1.5358 1.6178 0.1866 13290TIP3 OH2 4974 8.896 10.523 12.014 0.2517 0.4099 0.2585 13290TIP3 H1 4975 8.829 10.541 11.949 -0.1236 -1.4129 0.0655 13290TIP3 H2 4976 8.938 10.607 12.030 0.3625 0.9294 -2.3275 13291TIP3 OH2 4977 10.950 0.459 12.195 0.3131 -0.1854 0.2694 13291TIP3 H1 4978 10.925 0.471 12.103 2.0195 -1.8071 -0.4715 13291TIP3 H2 4979 10.969 0.548 12.226 -4.2172 0.9910 0.4165 13292TIP3 OH2 4980 11.177 0.536 5.219 -0.0408 0.8957 -0.0317 13292TIP3 H1 4981 11.108 0.471 5.204 2.0437 -1.7800 1.2216 13292TIP3 H2 4982 11.152 0.579 5.301 -0.4325 0.2237 0.2097 13293TIP3 OH2 4983 10.966 3.442 10.539 0.5053 0.1435 0.4245 13293TIP3 H1 4984 10.969 3.493 10.620 -0.3855 0.2481 0.4033 13293TIP3 H2 4985 10.952 3.352 10.568 -1.0713 0.3429 0.3654 13294TIP3 OH2 4986 1.228 8.712 13.359 0.1964 0.0227 0.1075 13294TIP3 H1 4987 1.245 8.643 13.424 1.3405 1.5499 1.5271 13294TIP3 H2 4988 1.227 8.666 13.275 1.4789 -1.6512 0.9355 13295TIP3 OH2 4989 5.768 6.009 1.324 -0.0206 0.0017 -0.4573 13295TIP3 H1 4990 5.754 6.004 1.230 2.6176 0.9859 -0.9804 13295TIP3 H2 4991 5.863 6.013 1.335 -0.2529 0.3824 2.2244 13296TIP3 OH2 4992 9.054 5.388 2.981 0.0983 0.0823 -0.3905 13296TIP3 H1 4993 9.118 5.407 3.049 -1.5847 0.6610 1.1221 13296TIP3 H2 4994 9.063 5.460 2.918 2.1764 -0.8525 -1.2573 13297TIP3 OH2 4995 6.088 11.819 12.077 0.0487 -0.4894 -0.0276 13297TIP3 H1 4996 6.151 11.816 12.005 0.4777 -2.0097 0.3681 13297TIP3 H2 4997 6.004 11.800 12.036 0.0925 -0.0995 -0.3061 13298TIP3 OH2 4998 8.698 8.805 12.150 0.0534 -0.1586 0.0817 13298TIP3 H1 4999 8.729 8.715 12.143 -2.2242 -0.9530 -0.8340 13298TIP3 H2 5000 8.604 8.796 12.169 0.0559 2.0492 1.4663 13299TIP3 OH2 5001 6.872 6.325 2.906 -0.2045 -0.8848 -0.1920 13299TIP3 H1 5002 6.803 6.261 2.889 -0.9830 0.0717 -0.7349 13299TIP3 H2 5003 6.862 6.346 2.999 -0.3718 -1.0490 -0.1698 13300TIP3 OH2 5004 11.459 8.877 3.017 -0.3207 0.8203 0.1163 13300TIP3 H1 5005 11.519 8.930 2.965 -0.2314 -0.8394 -1.5878 13300TIP3 H2 5006 11.381 8.867 2.961 -0.9117 0.3430 0.9966 13301TIP3 OH2 5007 5.945 11.050 11.995 -0.1649 0.0693 0.0636 13301TIP3 H1 5008 5.957 11.006 11.911 -1.6795 1.4375 -0.9518 13301TIP3 H2 5009 6.032 11.080 12.020 0.5472 -1.6442 -0.2516 13302TIP3 OH2 5010 2.407 3.052 11.142 0.4610 0.4384 0.3363 13302TIP3 H1 5011 2.425 2.967 11.101 0.9631 -0.5074 2.3990 13302TIP3 H2 5012 2.485 3.104 11.124 0.4551 0.2215 -0.3351 13303TIP3 OH2 5013 9.905 1.522 0.550 0.1446 0.0674 0.2761 13303TIP3 H1 5014 9.862 1.466 0.486 0.0751 0.0526 0.3347 13303TIP3 H2 5015 9.992 1.539 0.514 0.7105 -1.2559 0.9321 13304TIP3 OH2 5016 6.396 5.991 12.306 0.0799 0.1191 0.3360 13304TIP3 H1 5017 6.388 6.024 12.396 -0.8271 -0.5065 0.5009 13304TIP3 H2 5018 6.489 5.968 12.297 0.2012 0.2869 1.0828 13305TIP3 OH2 5019 9.066 9.140 9.929 -0.2156 0.6249 0.1797 13305TIP3 H1 5020 9.025 9.213 9.882 -0.8173 -0.4625 -1.0501 13305TIP3 H2 5021 9.042 9.154 10.021 -1.7796 1.0458 -0.2626 13306TIP3 OH2 5022 1.251 2.038 4.415 -0.0707 0.1721 -0.7283 13306TIP3 H1 5023 1.313 2.007 4.480 -1.9242 -2.1912 0.0443 13306TIP3 H2 5024 1.284 2.124 4.390 2.0589 0.1152 1.5006 13307TIP3 OH2 5025 1.159 7.547 2.952 -0.4764 0.1884 0.2253 13307TIP3 H1 5026 1.101 7.500 2.892 -1.2840 -1.1668 1.9563 13307TIP3 H2 5027 1.241 7.497 2.949 -0.0393 0.9279 -0.7247 13308TIP3 OH2 5028 6.420 9.105 2.025 -0.1030 0.4438 -0.2763 13308TIP3 H1 5029 6.462 9.101 2.112 0.7020 0.5823 -0.6453 13308TIP3 H2 5030 6.491 9.086 1.964 -0.6530 0.4186 -0.9134 13309TIP3 OH2 5031 9.136 6.087 1.662 -0.0342 -0.4447 -0.4216 13309TIP3 H1 5032 9.134 6.126 1.575 -0.3320 0.1583 -0.1503 13309TIP3 H2 5033 9.055 6.116 1.704 -0.0906 -1.0670 -0.0903 13310TIP3 OH2 5034 2.868 10.083 9.369 0.1700 -0.2083 0.4178 13310TIP3 H1 5035 2.856 9.988 9.362 1.4976 -0.3356 -0.8295 13310TIP3 H2 5036 2.780 10.119 9.359 -0.0579 -1.2255 -2.1943 13311TIP3 OH2 5037 6.400 0.396 0.125 0.0242 -0.0334 0.8268 13311TIP3 H1 5038 6.391 0.302 0.140 -1.3655 -0.1014 -0.2335 13311TIP3 H2 5039 6.457 0.403 0.048 0.3304 0.0027 1.0563 13312TIP3 OH2 5040 5.958 8.582 3.907 -0.1271 -0.3306 0.2862 13312TIP3 H1 5041 5.999 8.495 3.913 0.0023 -0.4015 -1.2336 13312TIP3 H2 5042 5.867 8.564 3.885 -0.9387 -0.1513 3.1832 13313TIP3 OH2 5043 1.447 3.469 13.703 0.5565 -0.1359 -0.3802 13313TIP3 H1 5044 1.371 3.411 13.710 0.7885 -0.4143 -0.1347 13313TIP3 H2 5045 1.420 3.537 13.641 0.0888 -0.2028 -0.2520 13314TIP3 OH2 5046 0.227 4.222 1.618 -0.1932 -0.1209 0.3188 13314TIP3 H1 5047 0.164 4.293 1.623 -0.6697 -0.3189 -1.9612 13314TIP3 H2 5048 0.313 4.265 1.612 -0.5878 0.4236 -2.9488 13315TIP3 OH2 5049 11.208 10.023 11.198 -0.3940 -0.2655 -0.2153 13315TIP3 H1 5050 11.155 10.091 11.239 0.0736 -0.7988 1.3284 13315TIP3 H2 5051 11.264 9.990 11.268 1.6009 -0.1022 -1.6661 13316TIP3 OH2 5052 9.776 3.033 5.011 -0.0092 0.1399 0.0624 13316TIP3 H1 5053 9.771 2.961 4.948 -1.3107 -0.2912 0.6352 13316TIP3 H2 5054 9.832 2.999 5.081 -0.3651 -0.2012 0.1825 13317TIP3 OH2 5055 2.443 8.861 12.895 -0.3345 -0.3203 -0.2926 13317TIP3 H1 5056 2.515 8.918 12.868 -0.0076 -0.6303 -0.0868 13317TIP3 H2 5057 2.409 8.902 12.974 -0.9539 0.3043 -0.8665 13318TIP3 OH2 5058 11.857 10.532 2.396 0.2966 0.3055 -0.3499 13318TIP3 H1 5059 11.814 10.616 2.413 0.7950 0.7383 -1.1811 13318TIP3 H2 5060 11.939 10.537 2.444 -0.0031 -0.0228 0.2151 13319TIP3 OH2 5061 11.410 1.572 2.166 0.0556 -0.4598 -0.0388 13319TIP3 H1 5062 11.456 1.622 2.098 0.9398 -2.0869 -0.6871 13319TIP3 H2 5063 11.358 1.508 2.118 -0.2394 -0.8669 0.7969 13320TIP3 OH2 5064 2.568 12.026 8.928 -0.5616 0.3492 -0.0474 13320TIP3 H1 5065 2.475 12.020 8.904 -0.4962 2.9612 -1.2947 13320TIP3 H2 5066 2.614 11.989 8.853 -0.5606 1.0263 -0.3876 13321TIP3 OH2 5067 7.104 3.028 12.122 -0.3291 0.5059 -0.2855 13321TIP3 H1 5068 7.131 2.969 12.192 0.4892 -0.6489 -1.5151 13321TIP3 H2 5069 7.018 2.995 12.094 0.6336 -0.8782 -1.7402 13322TIP3 OH2 5070 7.208 3.138 4.507 0.4248 -0.0776 -0.3023 13322TIP3 H1 5071 7.160 3.218 4.488 0.7346 0.2393 0.2236 13322TIP3 H2 5072 7.235 3.147 4.599 0.4449 -0.7886 -0.2304 13323TIP3 OH2 5073 5.759 11.207 1.077 0.5059 0.0722 -0.1000 13323TIP3 H1 5074 5.812 11.211 0.998 -1.1674 -2.2642 -1.4582 13323TIP3 H2 5075 5.723 11.296 1.086 1.2613 0.5596 -1.5655 13324TIP3 OH2 5076 1.061 11.719 4.151 0.6894 0.1197 -0.2706 13324TIP3 H1 5077 1.027 11.734 4.063 1.3976 -1.7451 -0.9262 13324TIP3 H2 5078 0.986 11.686 4.201 0.5215 0.2087 -0.4634 13325TIP3 OH2 5079 9.899 7.906 13.648 0.2281 0.5209 0.0189 13325TIP3 H1 5080 9.955 7.829 13.661 -0.8200 -0.0896 1.2275 13325TIP3 H2 5081 9.906 7.926 13.555 -0.7943 -2.1361 -0.7210 13326TIP3 OH2 5082 7.408 10.128 2.616 0.3192 -0.1021 0.3705 13326TIP3 H1 5083 7.332 10.184 2.633 1.1243 0.3537 2.8460 13326TIP3 H2 5084 7.376 10.063 2.553 -2.2032 -0.0661 1.4794 13327TIP3 OH2 5085 7.924 10.518 11.936 0.0068 0.1684 -0.4734 13327TIP3 H1 5086 7.976 10.450 11.893 1.6163 -1.1928 3.2273 13327TIP3 H2 5087 7.868 10.471 11.997 -1.2313 2.0021 -0.1102 13328TIP3 OH2 5088 2.566 7.633 12.497 -0.0841 0.2359 0.1269 13328TIP3 H1 5089 2.550 7.695 12.568 2.0024 -1.0353 1.8347 13328TIP3 H2 5090 2.545 7.548 12.535 -3.8058 -0.2428 -2.4558 13329TIP3 OH2 5091 4.039 12.240 13.664 0.1277 0.6305 -0.9128 13329TIP3 H1 5092 4.089 12.178 13.716 -1.4820 -1.9694 -2.2455 13329TIP3 H2 5093 3.960 12.256 13.715 0.3523 1.2940 -0.7640 13330TIP3 OH2 5094 4.041 8.316 12.158 -0.6157 -0.5133 -0.1517 13330TIP3 H1 5095 4.005 8.243 12.108 -0.8939 1.8782 -3.7994 13330TIP3 H2 5096 4.117 8.279 12.203 1.4770 -2.4543 -4.6825 13331TIP3 OH2 5097 4.900 2.502 10.593 -0.1179 -0.2958 -0.5845 13331TIP3 H1 5098 4.822 2.460 10.631 -0.8109 1.8882 0.5632 13331TIP3 H2 5099 4.963 2.504 10.665 -0.8489 2.3816 0.1081 13332TIP3 OH2 5100 7.191 8.737 3.299 0.4178 0.0232 0.5453 13332TIP3 H1 5101 7.255 8.724 3.228 0.1077 0.9571 0.0817 13332TIP3 H2 5102 7.221 8.678 3.368 0.2083 -1.6452 -0.7002 13333TIP3 OH2 5103 1.978 10.965 10.730 -0.6353 -0.4323 -0.4567 13333TIP3 H1 5104 1.891 10.948 10.694 -1.5259 -0.6111 1.6358 13333TIP3 H2 5105 1.961 11.005 10.816 1.1832 -3.6993 1.6740 13334TIP3 OH2 5106 7.678 8.148 2.434 -0.3442 -0.0188 0.1940 13334TIP3 H1 5107 7.773 8.140 2.438 -0.3604 0.2494 1.3203 13334TIP3 H2 5108 7.659 8.238 2.462 -0.9374 -0.0565 -0.0497 13335TIP3 OH2 5109 12.183 6.147 12.060 -0.2491 -0.5167 0.1154 13335TIP3 H1 5110 12.118 6.076 12.062 -0.0320 -0.8772 4.3120 13335TIP3 H2 5111 0.005 6.103 12.042 -0.6110 -0.6909 -1.1871 13336TIP3 OH2 5112 12.123 0.280 12.076 -0.2760 0.6262 -0.1753 13336TIP3 H1 5113 12.202 0.286 12.024 -0.5628 2.0306 -0.5146 13336TIP3 H2 5114 12.078 0.364 12.061 -2.0230 -0.2743 -0.3214 13337TIP3 OH2 5115 1.167 0.688 12.941 0.4505 0.1017 0.4878 13337TIP3 H1 5116 1.254 0.709 12.905 -0.4410 1.5416 -0.9592 13337TIP3 H2 5117 1.186 0.643 13.023 2.5716 0.0959 0.0666 13338TIP3 OH2 5118 6.697 2.395 1.976 0.0760 0.2280 0.3477 13338TIP3 H1 5119 6.717 2.334 1.904 -2.5585 -0.0017 -0.2903 13338TIP3 H2 5120 6.729 2.479 1.945 1.4317 -0.3497 0.1141 13339TIP3 OH2 5121 9.898 2.061 1.994 0.2982 1.1794 -0.2787 13339TIP3 H1 5122 9.940 1.982 2.028 -0.4605 0.7129 -0.4157 13339TIP3 H2 5123 9.877 2.113 2.072 -0.2049 0.7332 -0.1113 13340TIP3 OH2 5124 10.346 4.117 3.634 0.3343 0.1312 0.0661 13340TIP3 H1 5125 10.254 4.142 3.646 0.5587 0.8563 0.2833 13340TIP3 H2 5126 10.342 4.022 3.617 -0.5071 0.2588 -0.5804 13341TIP3 OH2 5127 11.346 0.244 1.929 0.5348 0.2146 -0.3880 13341TIP3 H1 5128 11.369 0.259 1.838 2.7122 1.7361 0.3105 13341TIP3 H2 5129 11.265 0.292 1.942 0.4458 0.3572 -1.4109 13342TIP3 OH2 5130 2.916 2.378 0.305 0.1425 0.5826 -0.5548 13342TIP3 H1 5131 2.996 2.334 0.335 -0.1787 1.1950 1.3710 13342TIP3 H2 5132 2.914 2.363 0.211 0.9098 -2.0879 -0.2326 13343TIP3 OH2 5133 0.041 4.431 9.242 -0.1096 -0.4897 0.0742 13343TIP3 H1 5134 12.260 4.496 9.185 1.5324 2.0157 1.5178 13343TIP3 H2 5135 0.094 4.378 9.182 0.1654 0.8965 -0.9567 13344TIP3 OH2 5136 10.182 9.834 8.340 0.3475 -0.1079 -1.1077 13344TIP3 H1 5137 10.119 9.870 8.278 -0.9128 -0.2418 0.0410 13344TIP3 H2 5138 10.149 9.746 8.359 0.4502 0.0932 0.0710 13345TIP3 OH2 5139 4.533 10.630 11.615 -0.3469 -0.0132 0.0508 13345TIP3 H1 5140 4.498 10.719 11.624 -1.4746 -0.2702 -1.4778 13345TIP3 H2 5141 4.599 10.637 11.546 -0.8591 -0.4615 -0.4951 13346TIP3 OH2 5142 9.898 8.792 12.930 -0.1684 -0.5389 0.6091 13346TIP3 H1 5143 9.990 8.793 12.904 -0.1451 -1.2096 0.6465 13346TIP3 H2 5144 9.862 8.714 12.888 -0.5717 -0.6098 1.0765 13347TIP3 OH2 5145 6.740 6.927 0.088 0.1597 -0.3688 0.6796 13347TIP3 H1 5146 6.751 6.948 0.180 2.0577 -0.5849 0.5390 13347TIP3 H2 5147 6.766 7.007 0.041 -2.1885 0.2572 0.3037 13348TIP3 OH2 5148 5.818 3.963 10.827 -0.4093 0.1126 0.0959 13348TIP3 H1 5149 5.793 3.874 10.802 -0.9453 0.5021 -0.7948 13348TIP3 H2 5150 5.790 3.971 10.919 -0.7025 -0.5059 0.0651 13349TIP3 OH2 5151 9.184 10.674 12.442 0.1006 -0.0674 -0.3577 13349TIP3 H1 5152 9.254 10.623 12.400 0.2778 0.8011 -1.1322 13349TIP3 H2 5153 9.206 10.672 12.535 0.0822 -1.4330 -0.3490 13350TIP3 OH2 5154 3.285 5.780 9.149 0.0436 -0.0634 0.3694 13350TIP3 H1 5155 3.328 5.766 9.065 -0.7767 1.0263 -0.2636 13350TIP3 H2 5156 3.298 5.698 9.197 1.1107 -0.4537 -0.5466 13351TIP3 OH2 5157 9.476 4.158 2.727 0.1733 0.1797 -0.3140 13351TIP3 H1 5158 9.507 4.243 2.696 0.1924 -0.1227 -1.1630 13351TIP3 H2 5159 9.381 4.163 2.719 0.2239 -0.1874 -1.2187 13352TIP3 OH2 5160 11.394 10.229 11.342 0.4678 -0.2458 0.2290 13352TIP3 H1 5161 11.445 10.237 11.262 1.2983 -0.0216 0.7679 13352TIP3 H2 5162 11.375 10.319 11.368 0.9411 -0.2905 0.7417 13353TIP3 OH2 5163 10.167 4.259 1.928 0.1259 -0.0784 -0.4425 13353TIP3 H1 5164 10.103 4.312 1.881 -1.1781 0.8607 2.1938 13353TIP3 H2 5165 10.220 4.324 1.976 1.8172 -0.9550 -1.0286 13354TIP3 OH2 5166 0.077 9.289 11.029 -0.1767 -0.3025 0.2938 13354TIP3 H1 5167 0.162 9.329 11.048 -0.2098 0.2757 -0.7306 13354TIP3 H2 5168 0.091 9.195 11.038 0.8071 -0.2689 -0.7460 13355TIP3 OH2 5169 5.371 6.076 0.776 -0.4363 0.5286 -0.6000 13355TIP3 H1 5170 5.341 6.165 0.795 -2.6692 -0.3558 0.3462 13355TIP3 H2 5171 5.353 6.064 0.682 -0.4451 0.9432 -0.6535 13356TIP3 OH2 5172 6.896 7.993 3.871 -0.1256 0.3377 -0.2612 13356TIP3 H1 5173 6.872 7.943 3.950 2.1130 1.3503 1.1645 13356TIP3 H2 5174 6.991 7.986 3.867 -0.1154 1.1388 -2.3702 13357TIP3 OH2 5175 10.458 5.581 13.698 0.0563 -0.1192 -0.2467 13357TIP3 H1 5176 10.438 5.664 13.740 -1.0016 -0.0288 -0.8895 13357TIP3 H2 5177 10.386 5.524 13.723 1.0140 -1.0208 0.5863 13358TIP3 OH2 5178 0.866 4.303 3.888 0.4201 0.1494 -0.3879 13358TIP3 H1 5179 0.953 4.328 3.919 -0.2010 1.5490 0.3114 13358TIP3 H2 5180 0.882 4.234 3.824 2.0873 0.8535 -0.7757 13359TIP3 OH2 5181 10.634 3.321 0.914 0.1916 -0.3245 -0.0617 13359TIP3 H1 5182 10.710 3.357 0.869 0.6601 -0.8061 0.3378 13359TIP3 H2 5183 10.658 3.320 1.006 0.4728 -2.2829 -0.1193 13360TIP3 OH2 5184 1.359 1.674 3.420 0.2575 -0.4005 -0.0943 13360TIP3 H1 5185 1.447 1.699 3.447 0.9251 -0.6965 -1.8239 13360TIP3 H2 5186 1.373 1.626 3.338 -1.5021 -0.6271 -0.2904 13361TIP3 OH2 5187 8.654 9.133 11.346 -0.4542 -0.3951 -0.5206 13361TIP3 H1 5188 8.569 9.175 11.359 0.1498 0.9086 -0.6770 13361TIP3 H2 5189 8.705 9.196 11.295 0.9836 -0.6552 0.5092 13362TIP3 OH2 5190 10.229 0.846 0.501 0.1488 -0.3300 -0.3352 13362TIP3 H1 5191 10.307 0.834 0.448 -0.6222 0.7282 -1.7671 13362TIP3 H2 5192 10.233 0.775 0.566 1.6209 -1.0623 -1.1809 13363TIP3 OH2 5193 1.919 0.211 12.661 -0.2528 -0.3475 -0.1391 13363TIP3 H1 5194 1.924 0.195 12.566 -0.0967 -1.7446 0.0851 13363TIP3 H2 5195 1.889 0.302 12.668 2.5188 0.8090 -1.5441 13364TIP3 OH2 5196 3.475 9.099 4.259 0.1083 -0.0123 -0.3004 13364TIP3 H1 5197 3.485 9.151 4.179 1.8821 -1.6470 -1.2182 13364TIP3 H2 5198 3.488 9.008 4.230 -1.0472 -0.8338 1.5557 13365TIP3 OH2 5199 5.600 2.813 13.820 -0.2012 0.1836 0.4696 13365TIP3 H1 5200 5.540 2.843 13.752 0.6535 0.0150 -0.3837 13365TIP3 H2 5201 5.646 2.739 13.780 -0.3281 -0.5196 1.5660 13366TIP3 OH2 5202 3.825 10.172 13.986 0.3414 0.4989 -0.2282 13366TIP3 H1 5203 3.814 10.136 13.897 -0.8559 -0.6879 0.3692 13366TIP3 H2 5204 3.737 10.170 14.024 1.0420 -0.2814 1.4486 13367TIP3 OH2 5205 4.302 8.935 4.134 -0.2974 0.2293 -0.1927 13367TIP3 H1 5206 4.348 9.006 4.179 0.8300 -0.8060 0.3388 13367TIP3 H2 5207 4.285 8.969 4.046 -0.4438 1.4114 0.2653 13368TIP3 OH2 5208 11.769 4.789 5.079 0.2857 0.1125 0.1307 13368TIP3 H1 5209 11.860 4.783 5.109 0.3071 1.1801 0.3083 13368TIP3 H2 5210 11.767 4.742 4.996 0.7019 -1.0480 0.7489 13369TIP3 OH2 5211 0.661 10.999 10.467 0.1335 -0.3526 0.4226 13369TIP3 H1 5212 0.681 11.050 10.388 -0.2599 1.6426 1.5488 13369TIP3 H2 5213 0.567 11.011 10.480 -0.6307 -3.8401 -0.8774 13370TIP3 OH2 5214 10.390 5.169 12.532 0.0714 0.2854 -0.2335 13370TIP3 H1 5215 10.435 5.166 12.617 1.8561 -0.5359 -1.1426 13370TIP3 H2 5216 10.330 5.094 12.534 0.2411 0.1589 0.2425 13371TIP3 OH2 5217 3.673 0.775 11.990 0.2411 -0.0399 0.1290 13371TIP3 H1 5218 3.645 0.725 11.914 0.1482 1.0328 -0.5691 13371TIP3 H2 5219 3.711 0.855 11.954 2.5454 -0.6079 1.1135 13372TIP3 OH2 5220 12.209 3.844 9.889 0.0978 -0.0888 0.1892 13372TIP3 H1 5221 0.038 3.877 9.891 -0.1521 0.6519 2.9644 13372TIP3 H2 5222 12.160 3.912 9.842 0.5248 0.9644 1.2018 13373TIP3 OH2 5223 5.265 11.936 1.321 -0.3937 -0.2122 0.6213 13373TIP3 H1 5224 5.243 12.024 1.292 0.8189 0.0800 0.5775 13373TIP3 H2 5225 5.194 11.881 1.286 0.2506 0.3304 -1.6694 13374TIP3 OH2 5226 5.559 10.654 4.250 -0.9653 0.2609 0.4456 13374TIP3 H1 5227 5.590 10.661 4.340 -0.5383 1.3169 0.2391 13374TIP3 H2 5228 5.542 10.745 4.224 -0.2937 0.0465 -0.7984 13375TIP3 OH2 5229 4.803 12.111 0.058 0.7523 0.1389 0.5843 13375TIP3 H1 5230 4.770 12.165 14.219 1.6050 1.3843 1.0927 13375TIP3 H2 5231 4.736 12.044 0.070 -0.7664 1.5553 0.4459 13376TIP3 OH2 5232 3.764 10.033 13.749 -0.1505 0.7212 0.2678 13376TIP3 H1 5233 3.699 9.976 13.707 -0.7471 0.5797 1.3456 13376TIP3 H2 5234 3.848 10.005 13.711 -0.4064 -1.0026 0.8530 13377TIP3 OH2 5235 4.858 5.446 0.760 0.1597 -0.0879 0.7325 13377TIP3 H1 5236 4.780 5.474 0.808 0.0649 0.0433 0.5021 13377TIP3 H2 5237 4.824 5.403 0.682 0.2786 -1.4979 1.4199 13378TIP3 OH2 5238 8.595 9.094 2.629 -0.6573 -0.4547 -0.2165 13378TIP3 H1 5239 8.618 9.004 2.605 0.3121 -0.7299 1.5967 13378TIP3 H2 5240 8.588 9.139 2.545 0.0317 -1.9284 -1.1184 13379TIP3 OH2 5241 8.053 2.631 5.149 0.1362 -0.2607 -0.2289 13379TIP3 H1 5242 8.025 2.704 5.093 -2.4266 1.0755 2.5220 13379TIP3 H2 5243 8.124 2.668 5.202 -1.4688 0.5172 1.4877 13380TIP3 OH2 5244 8.183 8.858 1.163 0.2046 0.2484 -0.5502 13380TIP3 H1 5245 8.103 8.878 1.210 0.2504 -0.4433 -0.1657 13380TIP3 H2 5246 8.154 8.844 1.072 -0.2904 -1.0827 -0.2160 13381TIP3 OH2 5247 6.950 11.371 10.986 0.3088 0.1920 -0.4313 13381TIP3 H1 5248 6.861 11.351 11.015 1.4213 -1.4858 2.1625 13381TIP3 H2 5249 6.975 11.296 10.933 0.6311 0.0406 -0.0645 13382TIP3 OH2 5250 7.286 8.811 11.711 0.8119 0.5793 0.1740 13382TIP3 H1 5251 7.267 8.828 11.804 0.4211 -1.6613 0.5513 13382TIP3 H2 5252 7.380 8.793 11.709 0.6873 -0.1239 0.2870 13383TIP3 OH2 5253 12.060 2.675 5.687 0.0354 0.7690 -0.4899 13383TIP3 H1 5254 12.153 2.676 5.708 -0.3037 1.4376 1.1894 13383TIP3 H2 5255 12.029 2.591 5.721 -0.1677 1.0389 0.0072 13384TIP3 OH2 5256 11.448 6.343 1.448 0.0112 -0.2090 -0.1498 13384TIP3 H1 5257 11.531 6.320 1.406 0.2467 2.0663 -1.0733 13384TIP3 H2 5258 11.408 6.259 1.470 1.9419 -1.3812 -0.8957 13385TIP3 OH2 5259 4.433 0.124 12.255 0.0652 -0.5198 -0.5468 13385TIP3 H1 5260 4.406 0.152 12.167 -1.0774 -0.2440 -0.1265 13385TIP3 H2 5261 4.490 0.049 12.240 0.6908 0.1349 -1.5707 13386TIP3 OH2 5262 0.028 3.099 1.127 -1.1716 0.4065 0.4184 13386TIP3 H1 5263 0.020 3.191 1.101 -0.1814 0.5289 0.5128 13386TIP3 H2 5264 0.118 3.076 1.105 -1.1792 -0.3104 1.1183 13387TIP3 OH2 5265 7.045 6.099 0.968 0.1545 -0.4086 0.0645 13387TIP3 H1 5266 6.951 6.115 0.969 -0.1942 -1.9808 -2.0287 13387TIP3 H2 5267 7.056 6.009 0.999 1.1102 0.1253 1.3920 13388TIP3 OH2 5268 3.941 12.051 1.147 0.4575 0.4392 -0.3765 13388TIP3 H1 5269 3.891 12.051 1.228 -0.0333 0.9050 -0.6761 13388TIP3 H2 5270 3.987 12.135 1.147 -0.9453 1.2492 -1.4221 13389TIP3 OH2 5271 7.510 4.181 14.066 -0.0115 0.9233 -0.0384 13389TIP3 H1 5272 7.468 4.239 14.130 -2.4176 -0.4853 -0.1963 13389TIP3 H2 5273 7.443 4.168 13.999 1.5468 0.3354 -1.5518 13390TIP3 OH2 5274 7.062 11.967 0.071 0.3275 -0.4812 -0.3837 13390TIP3 H1 5275 7.050 11.891 0.127 -0.8273 0.7605 1.1264 13390TIP3 H2 5276 6.974 11.993 0.045 0.5766 1.1464 0.2725 13391TIP3 OH2 5277 1.100 3.902 12.244 0.7032 0.1256 0.0068 13391TIP3 H1 5278 1.144 3.964 12.302 0.6570 -0.8821 1.1811 13391TIP3 H2 5279 1.029 3.952 12.204 -0.4921 0.4445 2.3277 13392TIP3 OH2 5280 9.786 10.945 4.774 -0.5539 -0.4083 -0.1436 13392TIP3 H1 5281 9.701 10.984 4.798 -1.0193 -0.4596 -1.6169 13392TIP3 H2 5282 9.847 10.981 4.838 -1.4716 0.6076 0.1989 13393TIP3 OH2 5283 12.092 10.841 13.598 -0.1553 -0.6182 0.1667 13393TIP3 H1 5284 12.154 10.858 13.528 -1.1617 -1.7663 -1.0766 13393TIP3 H2 5285 12.008 10.871 13.564 -0.8783 -2.3181 0.3515 13394TIP3 OH2 5286 4.123 0.187 14.009 0.3016 -0.3966 -0.1182 13394TIP3 H1 5287 4.119 0.277 14.043 2.2959 -1.1983 2.5920 13394TIP3 H2 5288 4.187 0.192 13.938 -0.6006 0.5122 -0.9127 13395TIP3 OH2 5289 11.736 0.030 11.259 0.3505 0.5019 0.1918 13395TIP3 H1 5290 11.788 0.069 11.189 -0.3313 3.1838 1.0552 13395TIP3 H2 5291 11.788 12.217 11.289 2.3152 1.3754 -0.8605 13396TIP3 OH2 5292 3.980 5.950 13.252 0.4950 0.0303 -0.6569 13396TIP3 H1 5293 4.024 6.029 13.222 1.0586 -0.0981 -0.1897 13396TIP3 H2 5294 4.026 5.926 13.333 -3.3043 2.6338 2.7404 13397TIP3 OH2 5295 1.842 12.214 9.380 0.1874 0.1117 -0.6191 13397TIP3 H1 5296 1.857 12.185 9.291 2.2698 -3.2838 0.6301 13397TIP3 H2 5297 1.752 12.189 9.399 0.5006 -1.4890 -1.0753 13398TIP3 OH2 5298 11.450 5.313 12.052 0.4360 0.0211 -0.0752 13398TIP3 H1 5299 11.358 5.290 12.038 0.0490 2.3643 -2.3091 13398TIP3 H2 5300 11.446 5.392 12.106 1.1543 -0.0373 0.0636 13399TIP3 OH2 5301 5.002 5.794 12.602 -0.2377 -0.5519 0.2707 13399TIP3 H1 5302 4.964 5.821 12.518 0.3032 -1.5974 -0.3398 13399TIP3 H2 5303 5.088 5.836 12.603 -0.5877 0.1654 0.7133 13400TIP3 OH2 5304 10.755 11.852 5.310 0.6619 0.5768 0.1355 13400TIP3 H1 5305 10.685 11.815 5.364 0.6800 -0.1421 -0.3191 13400TIP3 H2 5306 10.807 11.777 5.283 1.1883 1.0298 -0.1242 13401TIP3 OH2 5307 0.686 4.523 3.050 0.2854 0.0803 0.1670 13401TIP3 H1 5308 0.597 4.490 3.060 -0.1745 0.9527 -0.7472 13401TIP3 H2 5309 0.706 4.564 3.134 -0.1244 -0.2448 0.4267 13402TIP3 OH2 5310 1.947 6.287 10.315 -0.3579 -0.5705 -0.1008 13402TIP3 H1 5311 1.858 6.317 10.293 -0.5212 -0.4416 0.6943 13402TIP3 H2 5312 1.960 6.315 10.405 0.7557 -0.0100 -0.4229 13403TIP3 OH2 5313 9.289 7.738 1.849 -0.3133 0.2281 -0.0165 13403TIP3 H1 5314 9.231 7.786 1.791 -0.6023 0.1595 0.2162 13403TIP3 H2 5315 9.248 7.744 1.935 -0.1186 -0.0522 0.0985 13404TIP3 OH2 5316 6.379 6.380 12.136 0.0641 -0.3452 -0.4022 13404TIP3 H1 5317 6.404 6.348 12.222 -1.5051 1.0058 0.6187 13404TIP3 H2 5318 6.283 6.381 12.137 0.0073 -0.5351 -2.2594 13405TIP3 OH2 5319 6.217 1.620 11.224 -0.2698 0.3312 -0.5028 13405TIP3 H1 5320 6.266 1.682 11.277 0.9451 -0.6189 -0.4764 13405TIP3 H2 5321 6.260 1.620 11.139 0.4563 -1.2603 -0.1705 13406TIP3 OH2 5322 8.401 7.972 1.003 -0.2759 0.1257 0.7211 13406TIP3 H1 5323 8.386 7.878 1.007 -1.7463 0.3298 0.6042 13406TIP3 H2 5324 8.315 8.011 1.016 0.3621 1.4737 1.1319 13407TIP3 OH2 5325 11.554 10.621 4.712 0.2208 -0.4372 -0.7448 13407TIP3 H1 5326 11.566 10.529 4.734 0.0435 -0.9114 -2.4889 13407TIP3 H2 5327 11.459 10.634 4.716 0.0200 -0.9901 -2.8065 13408TIP3 OH2 5328 5.791 9.667 3.883 0.5014 0.4427 -0.0796 13408TIP3 H1 5329 5.822 9.590 3.835 2.0629 1.0252 -0.0824 13408TIP3 H2 5330 5.735 9.631 3.952 2.8265 -0.9615 1.2418 13409TIP3 OH2 5331 9.068 6.348 13.926 0.4271 0.5754 0.3432 13409TIP3 H1 5332 9.080 6.277 13.989 2.1368 1.4364 1.0675 13409TIP3 H2 5333 8.975 6.348 13.907 0.0176 -0.3360 2.1513 13410TIP3 OH2 5334 8.371 9.194 13.904 -0.0649 -0.2101 -0.0558 13410TIP3 H1 5335 8.377 9.289 13.912 1.1894 -0.3982 1.7918 13410TIP3 H2 5336 8.283 9.179 13.869 -0.4578 1.6054 0.0519 13411TIP3 OH2 5337 11.762 4.326 13.979 0.1868 0.1619 -0.1376 13411TIP3 H1 5338 11.714 4.279 13.910 -1.1995 2.5392 -0.8864 13411TIP3 H2 5339 11.707 4.317 14.057 0.1226 0.1993 -0.1784 13412TIP3 OH2 5340 8.717 10.795 2.180 0.4130 -0.1594 0.1489 13412TIP3 H1 5341 8.777 10.869 2.182 1.9534 -1.3083 -1.2344 13412TIP3 H2 5342 8.704 10.777 2.086 0.3219 -1.8203 0.4478 13413TIP3 OH2 5343 1.743 11.684 4.703 -0.5084 -0.0414 0.2379 13413TIP3 H1 5344 1.663 11.702 4.752 -0.5749 0.6574 -0.1162 13413TIP3 H2 5345 1.714 11.632 4.628 -0.5755 -0.1180 0.3168 13414TIP3 OH2 5346 2.175 6.531 8.805 -0.5650 -0.2762 0.2798 13414TIP3 H1 5347 2.109 6.529 8.875 -0.3821 1.7053 0.5786 13414TIP3 H2 5348 2.198 6.439 8.791 -2.8781 -0.9767 0.6345 13415TIP3 OH2 5349 6.453 3.459 12.598 0.1672 0.1611 -0.3913 13415TIP3 H1 5350 6.365 3.497 12.602 0.2431 0.2665 0.4856 13415TIP3 H2 5351 6.455 3.414 12.514 -0.9588 -0.4072 -0.1352 13416TIP3 OH2 5352 11.866 6.489 8.619 -0.5134 0.1050 0.2837 13416TIP3 H1 5353 11.934 6.517 8.680 0.1728 1.5631 -1.0934 13416TIP3 H2 5354 11.834 6.407 8.656 0.9925 0.1068 1.7265 13417TIP3 OH2 5355 11.397 7.196 11.163 0.3594 -0.0074 0.2714 13417TIP3 H1 5356 11.367 7.163 11.078 2.8211 2.0960 -1.5721 13417TIP3 H2 5357 11.328 7.256 11.191 -0.8257 -1.2789 0.1806 13418TIP3 OH2 5358 4.169 6.548 1.579 -0.2551 0.0257 0.4676 13418TIP3 H1 5359 4.229 6.500 1.636 -1.3659 -0.6949 1.0680 13418TIP3 H2 5360 4.145 6.626 1.629 -0.2107 0.0600 0.4358 13419TIP3 OH2 5361 10.808 5.525 11.776 0.1657 -0.2848 0.1369 13419TIP3 H1 5362 10.797 5.447 11.831 -0.9474 0.4857 1.0713 13419TIP3 H2 5363 10.826 5.595 11.839 -1.2799 0.6520 -0.4435 13420TIP3 OH2 5364 5.938 3.490 11.086 0.0726 0.3725 0.1811 13420TIP3 H1 5365 5.996 3.464 11.157 -0.0467 0.6580 0.3840 13420TIP3 H2 5366 5.985 3.560 11.041 -0.4592 1.1901 0.8511 13421TIP3 OH2 5367 0.942 4.522 12.846 -0.1504 0.1546 -0.6035 13421TIP3 H1 5368 0.879 4.490 12.781 -1.4678 1.9431 -0.2814 13421TIP3 H2 5369 0.894 4.589 12.894 1.0857 -0.4750 1.6387 13422TIP3 OH2 5370 1.005 3.422 1.730 -0.0207 -0.2422 0.5455 13422TIP3 H1 5371 0.986 3.335 1.765 -0.1359 -0.2183 0.5415 13422TIP3 H2 5372 0.966 3.482 1.793 0.0514 -0.1932 0.5436 13423TIP3 OH2 5373 2.515 1.867 0.249 0.0998 -0.4626 0.0955 13423TIP3 H1 5374 2.603 1.872 0.210 0.8726 0.3679 1.8334 13423TIP3 H2 5375 2.498 1.774 0.258 1.1666 -0.6248 0.5056 13424TIP3 OH2 5376 0.841 5.153 13.672 0.1421 0.5155 0.1644 13424TIP3 H1 5377 0.892 5.102 13.734 -0.7511 0.5096 0.9247 13424TIP3 H2 5378 0.879 5.133 13.587 -0.2102 -1.4773 0.4266 13425TIP3 OH2 5379 12.212 10.318 0.563 -0.0488 -0.1056 -0.3087 13425TIP3 H1 5380 12.152 10.314 0.488 -1.3502 0.3796 0.6675 13425TIP3 H2 5381 12.155 10.317 0.639 1.2092 0.3035 0.6734 13426TIP3 OH2 5382 5.592 5.438 10.553 -0.2402 -0.3528 -0.2849 13426TIP3 H1 5383 5.558 5.521 10.585 0.1995 -0.6812 1.1412 13426TIP3 H2 5384 5.675 5.426 10.601 -0.0560 -1.3744 -0.8190 13427TIP3 OH2 5385 9.584 9.462 4.504 0.2982 -0.1454 0.4862 13427TIP3 H1 5386 9.542 9.488 4.422 -2.1160 -0.4568 1.5399 13427TIP3 H2 5387 9.651 9.528 4.518 0.9682 -0.2427 -1.8545 13428TIP3 OH2 5388 5.474 12.173 0.860 -0.5345 0.4367 -0.0582 13428TIP3 H1 5389 5.560 12.184 0.820 -0.3253 -3.8389 -1.2483 13428TIP3 H2 5390 5.484 12.101 0.922 -3.1436 0.1601 0.1881 13429TIP3 OH2 5391 1.243 4.860 12.402 0.5633 -0.4313 -0.2812 13429TIP3 H1 5392 1.214 4.882 12.491 0.3122 0.2430 -0.5180 13429TIP3 H2 5393 1.256 4.766 12.403 2.0441 -0.2422 0.9016 13430TIP3 OH2 5394 4.118 7.076 0.929 0.2663 -0.0986 -0.3220 13430TIP3 H1 5395 4.051 7.008 0.917 -0.0982 0.5400 -2.2510 13430TIP3 H2 5396 4.072 7.147 0.973 0.7226 -1.1360 1.9938 13431TIP3 OH2 5397 2.299 9.579 11.858 0.6724 -0.5470 -0.4507 13431TIP3 H1 5398 2.337 9.569 11.946 0.7176 0.4529 -0.3364 13431TIP3 H2 5399 2.336 9.662 11.826 -0.4365 -0.1887 -0.8405 13432TIP3 OH2 5400 11.368 5.241 3.823 -0.0182 0.0275 -0.0848 13432TIP3 H1 5401 11.328 5.228 3.737 1.0467 -1.1260 -0.4320 13432TIP3 H2 5402 11.461 5.225 3.809 -0.0225 -1.8490 1.6090 13433TIP3 OH2 5403 5.718 0.834 12.132 -1.6428 -0.1634 -0.1180 13433TIP3 H1 5404 5.650 0.887 12.172 -0.8015 0.1502 0.9481 13433TIP3 H2 5405 5.709 0.748 12.172 0.3797 0.6293 2.2996 13434TIP3 OH2 5406 0.496 11.088 12.426 0.2703 0.6402 -0.0625 13434TIP3 H1 5407 0.489 11.011 12.370 1.9478 0.2724 0.1715 13434TIP3 H2 5408 0.590 11.106 12.430 -0.0280 2.2172 0.5471 13435TIP3 OH2 5409 2.760 10.306 12.167 0.2783 -0.2931 0.3262 13435TIP3 H1 5410 2.774 10.236 12.103 -0.5928 1.0700 -1.4726 13435TIP3 H2 5411 2.693 10.271 12.226 -0.6594 -0.7836 -0.9589 13436TIP3 OH2 5412 12.110 6.586 1.915 -0.5590 -0.7319 0.0358 13436TIP3 H1 5413 12.164 6.520 1.957 -1.2638 -0.5204 1.3233 13436TIP3 H2 5414 12.111 6.563 1.822 4.0268 0.8844 -0.5531 13437TIP3 OH2 5415 9.806 8.607 14.101 -0.1855 -0.5165 -0.1595 13437TIP3 H1 5416 9.885 8.630 14.052 -0.3515 -1.4496 -0.8850 13437TIP3 H2 5417 9.827 8.524 14.143 -0.6961 -0.6458 -0.1546 13438TIP3 OH2 5418 6.913 0.109 2.943 0.5910 0.3101 0.1180 13438TIP3 H1 5419 6.948 0.048 2.878 -0.9860 1.4774 -1.9416 13438TIP3 H2 5420 6.831 0.070 2.971 0.1004 0.9123 -0.4217 13439TIP3 OH2 5421 11.161 3.175 2.480 0.1657 0.2478 -0.8073 13439TIP3 H1 5422 11.101 3.241 2.516 -0.3449 0.0360 -1.2471 13439TIP3 H2 5423 11.103 3.102 2.455 0.2644 0.9909 -3.5175 13440TIP3 OH2 5424 7.180 12.217 0.489 0.2805 0.2021 -0.0476 13440TIP3 H1 5425 7.175 12.124 0.513 -0.0486 -0.0813 -1.1377 13440TIP3 H2 5426 7.237 12.219 0.412 -0.4133 0.7854 -0.5590 13441TIP3 OH2 5427 11.931 10.077 12.439 0.2486 0.0855 -0.5768 13441TIP3 H1 5428 11.894 10.089 12.351 -1.8279 -1.0219 0.0723 13441TIP3 H2 5429 11.930 9.983 12.453 0.1108 0.2696 0.7854 13442TIP3 OH2 5430 8.297 10.277 12.005 0.2237 0.3044 -0.3373 13442TIP3 H1 5431 8.386 10.241 12.013 0.5993 1.2349 -0.2103 13442TIP3 H2 5432 8.244 10.222 12.063 1.4039 1.9419 2.5355 13443TIP3 OH2 5433 4.566 7.701 11.509 0.0740 -0.3089 -0.0220 13443TIP3 H1 5434 4.599 7.634 11.570 0.0528 -0.1971 0.1110 13443TIP3 H2 5435 4.612 7.781 11.534 2.9490 -0.9835 -2.4867 13444TIP3 OH2 5436 11.457 9.150 10.766 1.0152 0.1769 0.0923 13444TIP3 H1 5437 11.442 9.196 10.684 2.7822 1.0951 0.2187 13444TIP3 H2 5438 11.403 9.197 10.830 2.1443 1.6233 0.0487 13445TIP3 OH2 5439 0.887 1.652 2.322 -0.3693 -0.0247 0.1213 13445TIP3 H1 5440 0.942 1.698 2.384 1.5442 -1.9297 -0.0412 13445TIP3 H2 5441 0.824 1.604 2.376 -0.6489 0.6399 0.3997 13446TIP3 OH2 5442 0.079 0.915 11.162 0.1245 -0.5662 -0.0236 13446TIP3 H1 5443 0.123 0.937 11.244 -1.5713 -0.2324 0.8320 13446TIP3 H2 5444 0.148 0.922 11.095 1.5554 -0.9341 1.3543 13447TIP3 OH2 5445 8.577 1.871 12.376 -0.6318 0.1624 -0.0341 13447TIP3 H1 5446 8.597 1.945 12.434 -1.6876 -0.1957 0.8218 13447TIP3 H2 5447 8.608 1.794 12.424 -0.3569 -0.0406 -0.5260 13448TIP3 OH2 5448 11.895 2.267 0.821 0.1249 0.1320 0.6972 13448TIP3 H1 5449 11.886 2.242 0.729 2.4185 -0.8451 0.6813 13448TIP3 H2 5450 11.851 2.352 0.827 -1.6076 -0.5860 -0.8823 13449TIP3 OH2 5451 7.993 10.578 3.967 -1.2867 0.4028 -0.0060 13449TIP3 H1 5452 8.051 10.618 4.031 -0.6372 1.4828 -1.2319 13449TIP3 H2 5453 7.978 10.489 4.000 -1.0152 0.9439 1.6386 13450TIP3 OH2 5454 12.132 0.734 0.734 0.2831 -0.0407 -0.6061 13450TIP3 H1 5455 12.138 0.781 0.651 1.9562 -0.0719 -0.5423 13450TIP3 H2 5456 12.042 0.747 0.763 0.3490 2.0804 -1.2019 13451TIP3 OH2 5457 4.516 6.274 2.885 0.0404 0.0957 -0.0249 13451TIP3 H1 5458 4.518 6.311 2.797 0.6178 -0.0425 -0.0725 13451TIP3 H2 5459 4.445 6.321 2.929 0.0821 0.5223 -0.4072 13452TIP3 OH2 5460 5.192 5.193 13.291 0.4603 0.0894 -0.8850 13452TIP3 H1 5461 5.278 5.152 13.301 1.0468 1.7805 2.3084 13452TIP3 H2 5462 5.205 5.260 13.223 0.8527 -1.4351 -2.3823 13453TIP3 OH2 5463 1.535 7.623 2.906 0.2662 -0.1485 0.2252 13453TIP3 H1 5464 1.611 7.598 2.959 -0.0041 -1.3881 0.0544 13453TIP3 H2 5465 1.478 7.546 2.907 -1.2865 0.9669 0.8351 13454TIP3 OH2 5466 4.408 3.868 1.148 0.4333 0.3196 -0.0548 13454TIP3 H1 5467 4.317 3.873 1.119 0.2166 2.2187 0.7472 13454TIP3 H2 5468 4.409 3.799 1.214 -0.2620 -0.1978 -0.5774 13455TIP3 OH2 5469 3.430 11.279 10.253 0.4151 -0.0794 0.0348 13455TIP3 H1 5470 3.338 11.253 10.259 -0.0220 1.5632 1.0331 13455TIP3 H2 5471 3.457 11.251 10.165 -0.8676 -1.0641 -0.0758 13456TIP3 OH2 5472 5.900 10.050 11.400 -0.0422 0.1484 -0.0383 13456TIP3 H1 5473 5.808 10.029 11.385 0.1456 -0.1125 -0.8373 13456TIP3 H2 5474 5.902 10.146 11.406 -0.3462 0.1600 -0.1000 13457TIP3 OH2 5475 11.539 5.898 2.994 -0.1777 -0.2884 0.1834 13457TIP3 H1 5476 11.458 5.943 3.020 -0.3545 -0.3120 -0.3182 13457TIP3 H2 5477 11.511 5.808 2.976 0.3153 -0.8512 2.0194 13458TIP3 OH2 5478 8.456 11.976 3.828 -0.2949 -0.5763 -0.3969 13458TIP3 H1 5479 8.508 12.040 3.779 -0.4626 -0.1486 -0.0268 13458TIP3 H2 5480 8.464 11.895 3.778 -0.7349 -0.0727 -1.3172 13459TIP3 OH2 5481 9.421 8.071 10.408 -0.0015 0.0866 0.5060 13459TIP3 H1 5482 9.462 8.157 10.415 0.6237 0.3244 -3.4152 13459TIP3 H2 5483 9.494 8.010 10.410 -0.1064 -0.0539 0.1680 13460TIP3 OH2 5484 1.339 3.792 12.916 -0.0851 -0.2946 -0.2461 13460TIP3 H1 5485 1.338 3.696 12.925 -0.0618 -0.2526 0.2088 13460TIP3 H2 5486 1.422 3.810 12.871 -0.1436 -0.4970 -0.4394 13461TIP3 OH2 5487 5.654 10.115 11.847 0.2621 1.1469 -0.2807 13461TIP3 H1 5488 5.592 10.087 11.780 1.3582 -0.8102 -0.5410 13461TIP3 H2 5489 5.660 10.210 11.835 -2.7637 1.4670 -0.0997 13462TIP3 OH2 5490 12.027 11.384 0.432 -0.4415 0.0559 0.1838 13462TIP3 H1 5491 12.030 11.315 0.498 1.0520 0.2751 0.3659 13462TIP3 H2 5492 12.089 11.450 0.462 -0.6339 0.7316 -0.8246 13463TIP3 OH2 5493 3.460 8.730 0.755 -0.1051 0.2371 0.3405 13463TIP3 H1 5494 3.394 8.749 0.821 0.4441 -0.3594 1.0830 13463TIP3 H2 5495 3.514 8.809 0.751 -0.9713 0.8132 -0.4316 13464TIP3 OH2 5496 8.337 9.050 10.445 0.0001 -0.6060 -0.6292 13464TIP3 H1 5497 8.243 9.052 10.429 -0.1092 -0.1245 0.0378 13464TIP3 H2 5498 8.345 9.048 10.540 0.6632 -0.5029 -0.6805 13465TIP3 OH2 5499 10.002 4.780 12.544 0.1263 0.2386 -0.3380 13465TIP3 H1 5500 9.925 4.836 12.538 0.6576 0.8832 -1.6372 13465TIP3 H2 5501 9.998 4.725 12.466 -0.3663 -1.5617 0.8961 13466TIP3 OH2 5502 0.286 2.848 5.047 0.3025 -0.4501 -0.1822 13466TIP3 H1 5503 0.348 2.781 5.017 0.8286 -0.2528 0.4400 13466TIP3 H2 5504 0.340 2.924 5.068 -0.2343 -0.0043 -0.3746 13467TIP3 OH2 5505 0.202 5.802 3.366 0.1993 0.0634 -0.2694 13467TIP3 H1 5506 0.179 5.808 3.273 -2.2683 -0.9895 0.2088 13467TIP3 H2 5507 0.240 5.715 3.375 -0.9757 -0.4450 -0.0535 13468TIP3 OH2 5508 2.338 10.903 12.447 0.4031 0.1923 0.0695 13468TIP3 H1 5509 2.355 10.925 12.539 0.5324 1.2589 -0.1998 13468TIP3 H2 5510 2.257 10.851 12.451 0.5608 -0.0167 0.8132 13469TIP3 OH2 5511 10.346 11.771 9.974 -1.0500 0.3890 0.4155 13469TIP3 H1 5512 10.331 11.803 9.885 -1.6452 -2.5045 -0.6408 13469TIP3 H2 5513 10.433 11.730 9.969 -1.1927 -0.0002 1.0975 13470TIP3 OH2 5514 3.229 6.186 1.040 0.1676 -0.1737 0.2928 13470TIP3 H1 5515 3.315 6.155 1.069 0.4356 -0.6338 -0.9265 13470TIP3 H2 5516 3.212 6.263 1.093 1.0734 -0.4178 0.9622 13471TIP3 OH2 5517 10.593 6.839 12.356 0.2870 0.1251 0.1624 13471TIP3 H1 5518 10.644 6.831 12.436 -0.3327 1.2579 0.6796 13471TIP3 H2 5519 10.504 6.857 12.385 0.1831 1.2464 -0.7750 13472TIP3 OH2 5520 1.292 8.981 13.378 0.8838 -0.0537 -0.5436 13472TIP3 H1 5521 1.230 8.968 13.450 0.2800 -0.5313 -1.1354 13472TIP3 H2 5522 1.301 8.894 13.339 -0.4359 0.5585 -2.3524 13473TIP3 OH2 5523 10.100 12.043 9.794 -0.2526 0.3225 0.3389 13473TIP3 H1 5524 10.189 12.012 9.809 -0.0537 0.6329 -0.1712 13473TIP3 H2 5525 10.051 12.012 9.870 0.1604 -0.3529 0.3380 13474TIP3 OH2 5526 5.481 10.126 11.606 0.4175 0.0105 -0.1444 13474TIP3 H1 5527 5.391 10.123 11.638 0.7785 -1.7142 0.8453 13474TIP3 H2 5528 5.475 10.102 11.513 0.0648 -3.2726 0.5957 13475TIP3 OH2 5529 9.429 1.735 9.265 0.1115 0.1472 -0.1809 13475TIP3 H1 5530 9.510 1.747 9.315 0.3308 -2.4718 0.2726 13475TIP3 H2 5531 9.422 1.640 9.255 -1.2473 0.4437 -3.0125 13476TIP3 OH2 5532 8.575 3.320 2.534 -0.2842 0.5138 -0.0681 13476TIP3 H1 5533 8.591 3.358 2.621 -0.4862 2.2872 -0.7753 13476TIP3 H2 5534 8.656 3.338 2.486 0.2059 -1.3144 -0.0024 13477TIP3 OH2 5535 4.455 1.733 12.009 -0.4331 -0.2383 -0.3291 13477TIP3 H1 5536 4.366 1.696 12.013 -1.3227 1.4117 -2.6234 13477TIP3 H2 5537 4.498 1.683 11.939 -0.1873 0.1516 -0.4614 13478TIP3 OH2 5538 8.472 11.401 10.326 0.1918 -0.1727 -0.7439 13478TIP3 H1 5539 8.456 11.495 10.337 0.4818 -0.2155 0.1080 13478TIP3 H2 5540 8.550 11.384 10.378 0.3738 -0.8134 -1.2209 13479TIP3 OH2 5541 11.113 4.582 3.144 -0.1447 -0.1374 0.3934 13479TIP3 H1 5542 11.069 4.525 3.081 -0.3702 1.5685 -1.0427 13479TIP3 H2 5543 11.056 4.580 3.221 -0.6494 -1.0471 0.0200 13480TIP3 OH2 5544 5.042 11.858 4.918 -0.3979 0.3100 0.1418 13480TIP3 H1 5545 4.955 11.830 4.889 -0.6706 0.4295 0.8236 13480TIP3 H2 5546 5.036 11.858 5.013 -0.7794 3.7035 0.2485 13481TIP3 OH2 5547 10.604 7.080 0.792 0.3876 -0.5405 -0.1004 13481TIP3 H1 5548 10.526 7.129 0.764 -0.6271 -1.3408 1.2061 13481TIP3 H2 5549 10.604 7.002 0.736 0.0210 -0.7217 0.1443 13482TIP3 OH2 5550 5.047 3.822 11.832 0.3343 -0.0098 -0.0338 13482TIP3 H1 5551 5.115 3.876 11.792 0.9085 -0.7875 -0.1183 13482TIP3 H2 5552 5.029 3.866 11.916 0.0834 0.8613 -0.5307 13483TIP3 OH2 5553 11.039 4.677 5.275 0.2182 0.2649 0.1337 13483TIP3 H1 5554 10.950 4.640 5.281 0.7312 -0.8276 1.2978 13483TIP3 H2 5555 11.096 4.605 5.301 1.6591 0.1556 -2.8982 13484TIP3 OH2 5556 5.839 0.606 1.635 -0.2898 -0.1146 -0.3902 13484TIP3 H1 5557 5.799 0.602 1.548 1.5763 0.0753 -1.3002 13484TIP3 H2 5558 5.901 0.678 1.631 -0.7623 0.4554 1.3997 13485TIP3 OH2 5559 3.498 11.483 0.732 0.8055 0.6376 0.4459 13485TIP3 H1 5560 3.438 11.431 0.678 0.2305 0.7910 0.9295 13485TIP3 H2 5561 3.449 11.561 0.755 1.1161 0.6680 1.0285 13486TIP3 OH2 5562 6.109 6.101 1.743 -0.1738 -0.1600 0.2121 13486TIP3 H1 5563 6.089 6.032 1.680 0.3914 -1.0138 0.9469 13486TIP3 H2 5564 6.154 6.056 1.814 1.6980 1.2239 -0.0445 13487TIP3 OH2 5565 1.925 4.007 3.092 0.1293 -0.1479 -0.5972 13487TIP3 H1 5566 1.998 3.980 3.148 -0.9072 -2.4426 -0.2146 13487TIP3 H2 5567 1.853 4.023 3.154 -1.0341 -2.7237 -1.1588 13488TIP3 OH2 5568 7.271 1.742 12.606 -0.2128 -0.2937 -0.5816 13488TIP3 H1 5569 7.201 1.789 12.561 -0.4988 -0.8509 -0.7176 13488TIP3 H2 5570 7.273 1.656 12.565 0.9803 -0.0794 -1.0382 13489TIP3 OH2 5571 9.114 2.828 12.311 -0.3891 -0.5307 0.4473 13489TIP3 H1 5572 9.035 2.808 12.261 0.2341 -0.4516 -0.6064 13489TIP3 H2 5573 9.087 2.821 12.402 -1.4294 -1.2278 0.1066 13490TIP3 OH2 5574 8.317 1.839 10.672 -0.1149 -0.4043 0.7329 13490TIP3 H1 5575 8.296 1.919 10.622 1.9391 -0.0374 0.3893 13490TIP3 H2 5576 8.231 1.805 10.698 -1.0496 2.3681 1.6367 13491TIP3 OH2 5577 10.967 7.510 2.237 -0.0078 -0.5799 0.0344 13491TIP3 H1 5578 10.953 7.512 2.143 -0.9326 0.9195 0.1658 13491TIP3 H2 5579 10.898 7.452 2.270 -0.3428 -0.2863 -0.1355 13492TIP3 OH2 5580 11.595 4.014 1.223 0.0700 -0.5157 0.0457 13492TIP3 H1 5581 11.542 4.090 1.199 0.9367 0.2752 0.5455 13492TIP3 H2 5582 11.538 3.962 1.280 -0.4544 -0.1128 -0.1052 13493TIP3 OH2 5583 10.151 10.143 10.637 -0.4438 0.4176 -0.0418 13493TIP3 H1 5584 10.121 10.104 10.555 -0.7206 1.4924 -0.4600 13493TIP3 H2 5585 10.224 10.087 10.664 -1.4830 -1.0074 -0.0737 13494TIP3 OH2 5586 7.902 2.520 11.090 -0.2734 -0.5845 0.0450 13494TIP3 H1 5587 7.849 2.582 11.139 0.6892 0.3106 0.0057 13494TIP3 H2 5588 7.905 2.556 11.001 2.4920 0.8862 0.6099 13495TIP3 OH2 5589 6.364 7.710 3.730 0.0562 0.2015 -0.3350 13495TIP3 H1 5590 6.288 7.663 3.764 0.2225 -0.6345 -1.1122 13495TIP3 H2 5591 6.336 7.802 3.729 -0.2601 0.1612 1.2187 13496TIP3 OH2 5592 6.686 7.216 12.332 -0.5385 0.1227 -0.0333 13496TIP3 H1 5593 6.719 7.128 12.315 -1.6311 -0.0651 -1.3382 13496TIP3 H2 5594 6.598 7.202 12.368 -0.2720 0.6693 0.8553 13497TIP3 OH2 5595 6.188 1.236 10.867 -0.3094 0.0100 -0.2189 13497TIP3 H1 5596 6.202 1.284 10.785 -0.5108 -0.2390 -0.3982 13497TIP3 H2 5597 6.234 1.289 10.933 0.0285 0.1044 -0.5235 13498TIP3 OH2 5598 11.446 1.361 10.799 0.0647 0.3213 -0.4506 13498TIP3 H1 5599 11.495 1.314 10.866 -0.0262 -0.4063 -0.8827 13498TIP3 H2 5600 11.376 1.406 10.847 0.7543 0.8549 0.0912 13499TIP3 OH2 5601 10.256 4.663 13.990 -0.6378 0.7547 0.2150 13499TIP3 H1 5602 10.290 4.722 13.924 -0.0845 -0.1085 -0.2745 13499TIP3 H2 5603 10.263 4.713 14.072 -0.7165 1.5756 -0.2663 13500TIP3 OH2 5604 7.190 10.026 0.634 0.2376 -1.1353 0.6176 13500TIP3 H1 5605 7.102 10.038 0.669 1.0041 -1.2930 2.7560 13500TIP3 H2 5606 7.224 9.948 0.679 1.1194 -1.7087 -0.9484 13501TIP3 OH2 5607 9.054 8.205 13.349 -0.3943 -0.2454 0.1616 13501TIP3 H1 5608 8.999 8.164 13.416 0.7729 -0.9902 0.6953 13501TIP3 H2 5609 9.134 8.152 13.348 -0.2531 -0.0472 -1.6070 13502TIP3 OH2 5610 6.219 10.237 3.928 0.0844 0.0555 0.2620 13502TIP3 H1 5611 6.302 10.193 3.948 0.6900 1.4081 0.8968 13502TIP3 H2 5612 6.154 10.189 3.980 0.5480 -0.7086 0.1556 13503TIP3 OH2 5613 3.776 3.488 11.363 -0.0498 -0.5911 -1.0517 13503TIP3 H1 5614 3.753 3.405 11.405 -0.3184 -0.6636 -1.3446 13503TIP3 H2 5615 3.782 3.550 11.435 3.0015 -1.4461 -0.4174 13504TIP3 OH2 5616 7.921 2.374 5.416 -0.0277 0.0239 -0.0089 13504TIP3 H1 5617 7.834 2.340 5.440 0.9494 -1.3598 1.8932 13504TIP3 H2 5618 7.948 2.427 5.491 0.7275 0.5262 -0.6211 13505TIP3 OH2 5619 12.089 2.969 0.619 -0.0845 -0.8101 0.5477 13505TIP3 H1 5620 12.143 2.926 0.686 0.2233 -0.8098 0.3025 13505TIP3 H2 5621 12.148 2.983 0.545 -0.0385 0.5157 0.8066 13506TIP3 OH2 5622 0.755 1.078 10.055 -0.1164 -0.2598 -0.3903 13506TIP3 H1 5623 0.819 1.115 9.995 0.4885 -0.6624 -0.0030 13506TIP3 H2 5624 0.677 1.063 10.002 -0.4181 1.6304 -0.5458 13507TIP3 OH2 5625 10.827 9.555 9.737 -0.2942 0.2507 0.0865 13507TIP3 H1 5626 10.862 9.511 9.814 -0.5099 0.4862 0.3184 13507TIP3 H2 5627 10.850 9.497 9.664 2.6617 1.4651 -0.1149 13508TIP3 OH2 5628 0.716 4.195 13.198 0.2677 -0.3545 0.4760 13508TIP3 H1 5629 0.764 4.182 13.116 0.0652 0.1541 0.2763 13508TIP3 H2 5630 0.779 4.171 13.266 1.1493 1.2173 0.2651 13509TIP3 OH2 5631 5.970 8.621 12.380 0.4070 -0.0839 0.8967 13509TIP3 H1 5632 5.961 8.694 12.319 1.0529 -0.6354 0.1026 13509TIP3 H2 5633 6.064 8.617 12.398 0.4140 -0.8738 0.7223 13510TIP3 OH2 5634 1.361 9.244 12.249 -0.6758 0.1992 -0.3652 13510TIP3 H1 5635 1.279 9.235 12.200 0.7547 -1.5493 -2.5756 13510TIP3 H2 5636 1.426 9.271 12.184 0.4593 2.2137 1.4623 13511TIP3 OH2 5637 3.109 7.406 12.289 -0.2176 0.3376 0.0108 13511TIP3 H1 5638 3.088 7.322 12.330 2.0205 -0.4093 -0.2202 13511TIP3 H2 5639 3.111 7.468 12.361 0.9276 -0.4096 0.6574 13512TIP3 OH2 5640 5.885 5.421 4.397 -0.3170 -0.0444 0.2321 13512TIP3 H1 5641 5.951 5.368 4.442 0.5955 0.7119 -0.1753 13512TIP3 H2 5642 5.895 5.509 4.435 -1.8321 -0.1354 0.9272 13513TIP3 OH2 5643 9.819 12.203 12.393 0.1873 -0.0279 -0.0663 13513TIP3 H1 5644 9.784 0.017 12.346 0.8075 1.2821 1.4687 13513TIP3 H2 5645 9.873 12.241 12.462 2.7986 -1.8915 -0.9078 13514TIP3 OH2 5646 5.439 8.564 0.945 0.1327 -0.5557 -0.6944 13514TIP3 H1 5647 5.479 8.651 0.946 0.6476 -0.7790 -1.2309 13514TIP3 H2 5648 5.510 8.505 0.973 -0.6448 -0.6487 1.2576 13515TIP3 OH2 5649 10.439 6.622 4.393 -0.1747 -0.5995 -0.0847 13515TIP3 H1 5650 10.433 6.535 4.354 2.7461 -0.1127 -1.9366 13515TIP3 H2 5651 10.531 6.646 4.385 -1.1557 3.5859 -1.8044 13516TIP3 OH2 5652 2.826 9.932 0.883 0.3879 0.4360 -0.5070 13516TIP3 H1 5653 2.898 9.880 0.848 -0.2650 0.5162 -2.0841 13516TIP3 H2 5654 2.769 9.869 0.927 2.5742 0.6737 3.0314 13517TIP3 OH2 5655 10.576 1.021 4.553 0.2801 0.2878 0.5552 13517TIP3 H1 5656 10.602 1.096 4.606 1.1695 0.2523 0.1806 13517TIP3 H2 5657 10.558 1.058 4.466 -1.1762 0.3488 0.8471 13518TIP3 OH2 5658 3.106 5.943 13.964 -0.1719 -0.3157 0.2543 13518TIP3 H1 5659 3.147 5.895 14.035 0.9379 0.8054 0.4182 13518TIP3 H2 5660 3.176 5.999 13.930 -0.5651 -1.0923 -1.9816 13519TIP3 OH2 5661 2.469 1.272 4.760 -0.3174 -0.1062 0.1022 13519TIP3 H1 5662 2.552 1.319 4.751 -0.8559 0.9957 0.6620 13519TIP3 H2 5663 2.412 1.311 4.693 0.2782 -2.4679 -1.8913 13520TIP3 OH2 5664 7.938 9.382 1.050 -0.0715 0.0829 -0.2826 13520TIP3 H1 5665 8.020 9.334 1.045 -0.0769 0.1958 -3.0404 13520TIP3 H2 5666 7.939 9.439 0.974 -1.9324 1.4241 0.6157 13521TIP3 OH2 5667 6.418 3.338 10.337 -0.0323 -0.3333 -0.0545 13521TIP3 H1 5668 6.484 3.407 10.327 0.0272 0.2310 3.1376 13521TIP3 H2 5669 6.394 3.314 10.248 0.5156 3.2702 -1.3076 13522TIP3 OH2 5670 7.727 0.566 12.354 -0.2807 -0.0545 0.4759 13522TIP3 H1 5671 7.632 0.569 12.363 -0.2639 2.2136 0.4888 13522TIP3 H2 5672 7.742 0.523 12.270 -1.4173 1.2243 -0.4285 13523TIP3 OH2 5673 6.362 2.691 2.622 -0.2464 0.2880 0.3828 13523TIP3 H1 5674 6.283 2.684 2.569 -0.9063 0.2147 1.3486 13523TIP3 H2 5675 6.379 2.602 2.653 1.3098 -0.0667 -1.3049 13524TIP3 OH2 5676 11.681 11.110 4.316 -0.5451 0.3622 0.5208 13524TIP3 H1 5677 11.763 11.146 4.348 0.0901 -0.5626 -0.0192 13524TIP3 H2 5678 11.619 11.125 4.387 -0.4957 3.0236 0.1166 13525TIP3 OH2 5679 7.476 11.563 4.725 -0.4718 -0.3550 -0.4889 13525TIP3 H1 5680 7.396 11.594 4.682 -1.8346 -2.5973 0.2474 13525TIP3 H2 5681 7.446 11.528 4.809 1.5700 0.3163 0.5754 13526TIP3 OH2 5682 11.748 8.145 10.762 0.6364 0.6212 -0.4326 13526TIP3 H1 5683 11.786 8.226 10.797 -1.0380 1.4073 -0.3250 13526TIP3 H2 5684 11.675 8.174 10.707 -1.1872 -0.8209 1.0635 13527TIP3 OH2 5685 1.938 11.564 8.980 -0.0576 -0.6339 0.3511 13527TIP3 H1 5686 2.002 11.625 8.944 -0.9574 0.6839 0.8793 13527TIP3 H2 5687 1.987 11.484 8.998 0.8123 -0.6871 -1.9410 13528TIP3 OH2 5688 0.924 1.084 8.978 -0.6811 -0.0297 0.5084 13528TIP3 H1 5689 0.875 1.007 9.006 -0.2104 -0.2498 0.7376 13528TIP3 H2 5690 0.914 1.146 9.051 -0.7097 -0.0333 0.5077 13529TIP3 OH2 5691 5.505 8.084 1.650 -0.4496 1.0458 0.0909 13529TIP3 H1 5692 5.463 8.164 1.681 1.1633 1.2368 1.9900 13529TIP3 H2 5693 5.565 8.060 1.720 1.8810 0.2796 -2.0079 13530TIP3 OH2 5694 8.880 4.437 2.442 0.6123 -0.9630 0.1996 13530TIP3 H1 5695 8.856 4.519 2.400 0.1607 -0.2700 1.7402 13530TIP3 H2 5696 8.796 4.394 2.460 0.5330 0.1516 3.0290 13531TIP3 OH2 5697 10.007 4.193 2.992 0.2019 -0.1771 0.0660 13531TIP3 H1 5698 10.003 4.151 2.907 1.1149 -0.8730 0.3440 13531TIP3 H2 5699 10.021 4.121 3.054 -0.2067 0.3394 0.7727 13532TIP3 OH2 5700 1.618 9.734 11.064 -0.4329 0.4109 -0.5978 13532TIP3 H1 5701 1.712 9.745 11.083 -0.6603 2.0431 -0.3264 13532TIP3 H2 5702 1.588 9.822 11.041 -1.6602 -0.3058 -1.8194 13533TIP3 OH2 5703 8.792 2.472 9.178 -0.4816 0.1482 -0.3149 13533TIP3 H1 5704 8.797 2.467 9.083 -0.4192 -0.0240 -0.3014 13533TIP3 H2 5705 8.707 2.514 9.195 -0.3680 0.4377 -0.4506 13534TIP3 OH2 5706 8.574 1.113 10.006 0.5561 0.0101 -0.4138 13534TIP3 H1 5707 8.636 1.126 10.078 0.5547 -0.7465 -0.2618 13534TIP3 H2 5708 8.516 1.043 10.038 -1.1708 1.5525 -0.0267 13535TIP3 OH2 5709 2.234 7.391 9.500 -0.0454 -0.9089 -0.9325 13535TIP3 H1 5710 2.289 7.388 9.421 0.5684 2.3597 -0.7750 13535TIP3 H2 5711 2.145 7.387 9.466 0.2241 -0.7730 -1.6920 13536TIP3 OH2 5712 12.195 8.362 2.124 0.0344 0.4368 -0.5422 13536TIP3 H1 5713 12.198 8.294 2.192 1.0021 -0.1419 -1.1372 13536TIP3 H2 5714 12.237 8.438 2.164 -0.1775 0.3782 -0.2034 13537TIP3 OH2 5715 4.087 5.107 10.326 -0.4274 -0.2581 -0.7134 13537TIP3 H1 5716 4.082 5.038 10.259 -1.8235 -3.4993 2.3672 13537TIP3 H2 5717 4.149 5.074 10.390 -1.5430 1.0804 1.1630 13538TIP3 OH2 5718 10.666 4.730 12.020 0.2667 0.2020 0.4413 13538TIP3 H1 5719 10.737 4.701 12.077 1.4565 -0.3911 -1.2660 13538TIP3 H2 5720 10.690 4.699 11.933 -1.3571 1.2879 -0.4613 13539TIP3 OH2 5721 6.858 10.039 11.738 -0.3417 0.2075 -0.4940 13539TIP3 H1 5722 6.796 9.996 11.797 -1.6020 0.1639 -1.7984 13539TIP3 H2 5723 6.825 10.019 11.651 1.3732 0.4279 -1.2233 13540TIP3 OH2 5724 4.099 7.797 14.142 0.7161 0.1453 -0.3570 13540TIP3 H1 5725 4.183 7.803 14.187 0.1509 -1.9063 1.1243 13540TIP3 H2 5726 4.108 7.722 14.083 -0.5331 -1.1939 1.0553 13541TIP3 OH2 5727 2.064 4.587 0.413 -0.2982 0.0661 -0.1116 13541TIP3 H1 5728 2.014 4.540 0.347 0.8099 -2.8919 0.9719 13541TIP3 H2 5729 2.010 4.583 0.492 0.4358 -0.7746 0.3700 13542TIP3 OH2 5730 10.556 7.172 9.444 0.3663 -0.2913 -0.3746 13542TIP3 H1 5731 10.612 7.176 9.367 0.9808 -0.1105 0.0783 13542TIP3 H2 5732 10.467 7.174 9.408 0.6371 0.7609 -1.0386 13543TIP3 OH2 5733 6.280 7.307 2.926 -0.0958 -0.3633 0.1744 13543TIP3 H1 5734 6.292 7.230 2.870 -0.0628 -0.2356 0.0062 13543TIP3 H2 5735 6.224 7.365 2.875 2.1786 0.9916 -0.9413 13544TIP3 OH2 5736 8.183 4.010 11.445 0.2811 -0.2084 0.1309 13544TIP3 H1 5737 8.175 3.973 11.533 0.9202 -1.9655 -0.5152 13544TIP3 H2 5738 8.134 3.951 11.388 -0.4018 1.0831 -0.6898 13545TIP3 OH2 5739 10.754 12.140 11.785 0.6205 -0.4964 0.1578 13545TIP3 H1 5740 10.844 12.169 11.799 0.9811 -1.1596 -0.6740 13545TIP3 H2 5741 10.720 12.197 11.717 0.6888 -0.7673 -0.1063 13546TIP3 OH2 5742 11.677 4.226 11.685 -0.8428 -0.0978 0.6672 13546TIP3 H1 5743 11.695 4.136 11.655 -1.1197 -0.2499 0.9518 13546TIP3 H2 5744 11.699 4.281 11.609 0.4716 -0.2996 0.8753 13547TIP3 OH2 5745 12.232 11.065 12.537 -0.4501 -0.5678 0.1198 13547TIP3 H1 5746 0.006 10.980 12.510 -0.2092 -0.2362 -0.6364 13547TIP3 H2 5747 0.042 11.106 12.586 -0.1528 -0.3331 -0.5007 13548TIP3 OH2 5748 7.134 11.586 0.495 0.1477 -0.1723 -0.3209 13548TIP3 H1 5749 7.205 11.573 0.558 -0.9039 -1.2756 0.6682 13548TIP3 H2 5750 7.060 11.617 0.547 -0.2744 0.4455 -1.2596 13549TIP3 OH2 5751 3.969 1.821 11.542 0.2892 -0.0905 -0.1280 13549TIP3 H1 5752 3.934 1.821 11.631 -1.4768 -3.3174 -0.6835 13549TIP3 H2 5753 3.922 1.892 11.498 -1.1882 -0.5064 0.7147 13550TIP3 OH2 5754 5.343 11.909 4.689 -0.2047 -0.0284 0.4952 13550TIP3 H1 5755 5.401 11.985 4.690 0.4919 -0.4865 -1.4523 13550TIP3 H2 5756 5.258 11.944 4.717 0.5828 1.0022 1.7106 13551TIP3 OH2 5757 7.082 5.745 14.041 -0.1677 0.1141 -0.8606 13551TIP3 H1 5758 7.069 5.803 13.966 -1.0891 -1.4847 -2.0093 13551TIP3 H2 5759 7.113 5.663 14.002 -0.8856 -0.8223 0.4839 13552TIP3 OH2 5760 2.968 0.923 0.257 0.3655 -0.1943 0.0420 13552TIP3 H1 5761 2.997 0.974 0.182 -0.5720 -0.0198 -0.2125 13552TIP3 H2 5762 3.032 0.852 0.264 -0.2901 -1.0176 -1.7776 13553TIP3 OH2 5763 10.760 5.483 13.078 0.0035 -0.7869 -0.2348 13553TIP3 H1 5764 10.813 5.547 13.126 -0.0659 1.1861 -2.5966 13553TIP3 H2 5765 10.672 5.492 13.114 0.0951 0.1012 -0.2177 13554TIP3 OH2 5766 9.485 9.989 10.708 -0.0942 0.4464 -0.6762 13554TIP3 H1 5767 9.513 9.979 10.617 -1.7816 -0.0327 -1.1726 13554TIP3 H2 5768 9.466 9.900 10.738 -1.5466 0.7787 -0.5405 13555TIP3 OH2 5769 7.331 2.393 12.808 -0.2888 0.0333 0.1476 13555TIP3 H1 5770 7.361 2.341 12.733 2.4113 1.0592 0.4070 13555TIP3 H2 5771 7.236 2.400 12.796 -0.1510 -1.2081 -2.2667 13556TIP3 OH2 5772 11.330 3.902 13.687 0.2812 -0.4905 -0.9558 13556TIP3 H1 5773 11.298 3.922 13.775 3.2506 1.9358 -0.2574 13556TIP3 H2 5774 11.251 3.894 13.634 -1.6040 3.7120 0.8076 13557TIP3 OH2 5775 6.288 4.912 12.934 0.4519 -0.4147 -0.2242 13557TIP3 H1 5776 6.204 4.956 12.922 -0.3590 -1.7905 0.1344 13557TIP3 H2 5777 6.265 4.819 12.943 1.9241 -0.6927 1.0123 13558TIP3 OH2 5778 6.614 2.410 0.197 0.0645 0.5228 0.5387 13558TIP3 H1 5779 6.548 2.343 0.211 0.5911 -0.2253 -0.3913 13558TIP3 H2 5780 6.683 2.389 0.260 0.7309 -0.5345 -0.4793 13559TIP3 OH2 5781 1.146 4.948 13.119 -0.0963 -0.1036 -0.6220 13559TIP3 H1 5782 1.116 5.033 13.150 0.8463 0.0686 -0.1424 13559TIP3 H2 5783 1.117 4.943 13.029 -1.5251 0.0607 -0.1885 13560TIP3 OH2 5784 4.898 1.043 12.503 -0.4508 0.6438 0.2731 13560TIP3 H1 5785 4.983 0.999 12.503 0.3322 2.0939 -0.2763 13560TIP3 H2 5786 4.870 1.041 12.595 0.2867 0.3806 0.4958 13561TIP3 OH2 5787 3.163 4.075 1.838 0.3178 -0.5078 -0.0611 13561TIP3 H1 5788 3.229 4.137 1.869 -0.0362 0.0760 -0.4564 13561TIP3 H2 5789 3.142 4.104 1.750 0.3049 -1.3306 -0.3317 13562TIP3 OH2 5790 11.068 4.996 12.447 0.5027 0.0464 -0.0087 13562TIP3 H1 5791 11.125 4.936 12.495 0.0479 -0.3259 0.0728 13562TIP3 H2 5792 10.979 4.974 12.477 0.3513 0.9251 0.2047 13563TIP3 OH2 5793 11.780 5.465 3.042 -0.2422 0.4317 0.3046 13563TIP3 H1 5794 11.718 5.497 3.107 1.6458 -0.5564 2.7375 13563TIP3 H2 5795 11.861 5.451 3.091 0.9653 -1.4903 -2.0289 13564TIP3 OH2 5796 5.733 0.935 0.451 0.5904 -0.4873 0.4505 13564TIP3 H1 5797 5.738 0.867 0.518 -2.1098 -1.2592 -0.0106 13564TIP3 H2 5798 5.806 0.916 0.392 0.9908 -1.8484 1.3367 13565TIP3 OH2 5799 4.298 1.459 10.235 -0.2854 0.1016 0.1512 13565TIP3 H1 5800 4.373 1.456 10.175 2.1185 0.6665 2.8671 13565TIP3 H2 5801 4.265 1.369 10.237 0.2371 -0.1464 -1.1682 13566TIP3 OH2 5802 1.911 5.136 12.406 -0.2883 0.2749 0.2201 13566TIP3 H1 5803 1.992 5.105 12.447 1.3768 1.7167 -1.7667 13566TIP3 H2 5804 1.915 5.103 12.316 -0.2907 2.8992 -0.8371 13567TIP3 OH2 5805 3.913 5.115 1.194 -0.8381 0.4315 0.2412 13567TIP3 H1 5806 3.916 5.080 1.283 -0.7644 2.2777 1.0105 13567TIP3 H2 5807 3.972 5.191 1.196 -1.1989 0.7923 -1.2633 13568TIP3 OH2 5808 9.215 2.653 10.774 -0.4500 0.1737 0.3975 13568TIP3 H1 5809 9.235 2.573 10.823 0.5372 0.4846 0.5270 13568TIP3 H2 5810 9.212 2.625 10.683 -1.2633 -0.2160 0.5336 13569TIP3 OH2 5811 7.245 4.921 0.985 -0.0431 -0.2524 0.0385 13569TIP3 H1 5812 7.270 4.999 1.034 4.4317 -2.3349 1.5855 13569TIP3 H2 5813 7.237 4.951 0.895 -0.1147 2.2315 0.7990 13570TIP3 OH2 5814 10.381 3.189 14.081 -0.2727 0.6545 0.1453 13570TIP3 H1 5815 10.339 3.129 14.143 0.2212 0.1559 0.0052 13570TIP3 H2 5816 10.424 3.132 14.018 1.2460 1.1426 0.7014 13571TIP3 OH2 5817 2.705 6.587 13.890 -0.6111 0.1323 -0.2993 13571TIP3 H1 5818 2.613 6.582 13.916 -1.3564 1.3774 -2.4037 13571TIP3 H2 5819 2.724 6.501 13.853 -0.7541 -0.2972 0.5963 13572TIP3 OH2 5820 8.223 6.903 0.084 0.1829 -0.2046 -0.2160 13572TIP3 H1 5821 8.185 6.925 14.232 -0.9698 1.2707 0.6127 13572TIP3 H2 5822 8.242 6.988 0.124 -0.4839 -0.7978 1.4846 13573TIP3 OH2 5823 11.882 12.042 1.542 -0.1910 0.3975 -0.3249 13573TIP3 H1 5824 11.798 12.086 1.549 -1.1392 -1.0430 -1.8796 13573TIP3 H2 5825 11.935 12.099 1.486 0.7131 2.3810 2.3650 13574TIP3 OH2 5826 6.377 9.667 2.165 -0.0656 0.1799 0.2108 13574TIP3 H1 5827 6.438 9.624 2.105 1.1824 -0.9225 2.1376 13574TIP3 H2 5828 6.290 9.640 2.136 0.5821 -1.6529 -0.1480 13575TIP3 OH2 5829 4.899 4.347 12.981 -0.3960 -0.3098 -0.1181 13575TIP3 H1 5830 4.869 4.257 12.993 -0.7307 -0.4445 -1.8139 13575TIP3 H2 5831 4.966 4.342 12.913 -0.5467 0.7536 -0.3670 13576TIP3 OH2 5832 12.147 2.477 3.776 0.3444 -0.7701 0.0950 13576TIP3 H1 5833 12.171 2.489 3.868 2.1491 -0.6807 -0.3465 13576TIP3 H2 5834 12.080 2.409 3.778 0.5962 -1.0127 1.4606 13577TIP3 OH2 5835 1.039 9.845 13.300 -0.7521 -0.8066 0.3104 13577TIP3 H1 5836 1.062 9.925 13.252 1.7265 -1.5163 0.1516 13577TIP3 H2 5837 1.067 9.774 13.242 -3.3177 -1.8593 0.2497 13578TIP3 OH2 5838 5.045 1.885 11.753 0.7767 -0.1169 0.4293 13578TIP3 H1 5839 5.079 1.963 11.797 -1.5351 1.2300 -0.0205 13578TIP3 H2 5840 5.061 1.901 11.660 -0.0391 0.0037 0.3065 13579TIP3 OH2 5841 2.297 4.025 9.553 -0.2516 -0.3260 -0.8233 13579TIP3 H1 5842 2.236 4.044 9.482 -1.5642 -0.1300 0.3211 13579TIP3 H2 5843 2.304 3.929 9.554 0.6876 -0.2981 -1.9210 13580TIP3 OH2 5844 4.502 8.179 2.691 0.3105 -0.5385 0.0216 13580TIP3 H1 5845 4.466 8.207 2.607 -0.4962 -2.6237 -0.3845 13580TIP3 H2 5846 4.588 8.220 2.695 -0.7243 1.8323 -0.5348 13581TIP3 OH2 5847 3.199 5.450 12.211 -0.3758 0.2853 0.0197 13581TIP3 H1 5848 3.138 5.513 12.174 -1.8160 0.3240 2.3006 13581TIP3 H2 5849 3.285 5.478 12.180 -1.0004 3.1576 0.6432 13582TIP3 OH2 5850 3.876 11.203 11.021 0.3991 0.5020 0.1125 13582TIP3 H1 5851 3.832 11.119 11.033 -0.2983 0.7440 -0.6719 13582TIP3 H2 5852 3.807 11.263 10.993 1.1528 0.9721 -0.8019 13583TIP3 OH2 5853 3.293 4.343 10.087 0.8145 0.2014 -0.4165 13583TIP3 H1 5854 3.236 4.290 10.142 1.1902 -0.4689 -0.6714 13583TIP3 H2 5855 3.284 4.432 10.122 -0.5683 0.1587 -0.5935 13584TIP3 OH2 5856 5.283 4.566 11.493 -0.7583 -0.4086 -0.3106 13584TIP3 H1 5857 5.219 4.636 11.504 -1.0235 -0.6871 -0.0627 13584TIP3 H2 5858 5.231 4.490 11.467 -0.2419 0.0620 -3.0487 13585TIP3 OH2 5859 2.414 6.281 10.369 -0.1635 0.0852 0.2315 13585TIP3 H1 5860 2.501 6.290 10.410 -0.4835 -1.2033 1.2505 13585TIP3 H2 5861 2.366 6.358 10.399 0.3104 0.2977 0.4662 13586TIP3 OH2 5862 10.547 8.388 4.339 -0.0321 0.4418 0.0341 13586TIP3 H1 5863 10.473 8.354 4.288 -0.4286 2.2515 -0.6881 13586TIP3 H2 5864 10.614 8.321 4.332 -1.2524 -0.8128 -0.1219 13587TIP3 OH2 5865 6.500 8.176 9.620 -0.2674 0.2377 0.2481 13587TIP3 H1 5866 6.420 8.123 9.621 -0.4098 0.3248 -2.1189 13587TIP3 H2 5867 6.571 8.112 9.613 -0.1882 0.2318 0.9727 13588TIP3 OH2 5868 4.816 0.855 13.775 -0.1242 0.0665 0.6478 13588TIP3 H1 5869 4.730 0.827 13.806 -0.5388 0.0569 -0.4769 13588TIP3 H2 5870 4.821 0.948 13.799 -1.5813 0.8011 -1.5707 13589TIP3 OH2 5871 3.549 0.449 13.705 0.2713 -0.3297 -0.3574 13589TIP3 H1 5872 3.566 0.357 13.726 -1.0399 -0.4850 0.1186 13589TIP3 H2 5873 3.561 0.455 13.610 2.0378 -0.5921 -0.1803 13590TIP3 OH2 5874 5.187 6.938 1.405 -0.9846 0.0373 0.2752 13590TIP3 H1 5875 5.156 6.941 1.496 0.0465 1.4917 0.6226 13590TIP3 H2 5876 5.264 6.995 1.405 -0.3764 -0.7265 -1.3056 13591TIP3 OH2 5877 2.354 3.457 2.374 -0.4946 0.2087 0.0276 13591TIP3 H1 5878 2.333 3.512 2.450 -1.8663 0.3918 -0.4477 13591TIP3 H2 5879 2.329 3.368 2.401 1.5636 -0.2214 0.7342 13592TIP3 OH2 5880 5.842 1.494 3.405 -0.2275 0.4657 -0.2185 13592TIP3 H1 5881 5.926 1.529 3.435 -0.2803 -0.7352 1.4407 13592TIP3 H2 5882 5.841 1.403 3.436 -0.8938 -0.4924 -2.7547 13593TIP3 OH2 5883 5.860 6.359 13.693 -0.0231 0.5166 0.3138 13593TIP3 H1 5884 5.858 6.360 13.788 -1.9912 -0.7709 0.3434 13593TIP3 H2 5885 5.808 6.283 13.668 -0.8389 1.6764 -1.8181 13594TIP3 OH2 5886 10.502 8.570 3.081 0.2523 0.0597 -0.4098 13594TIP3 H1 5887 10.518 8.548 2.989 -0.3786 1.6811 -0.9385 13594TIP3 H2 5888 10.408 8.586 3.086 0.2277 -0.3367 0.5991 13595TIP3 OH2 5889 9.197 1.477 4.571 -0.1755 0.5244 0.6284 13595TIP3 H1 5890 9.287 1.490 4.599 -0.5376 1.4789 1.4231 13595TIP3 H2 5891 9.148 1.467 4.653 -0.8685 0.6231 0.2312 13596TIP3 OH2 5892 10.170 9.961 9.837 -0.5870 -0.0232 0.6072 13596TIP3 H1 5893 10.248 9.957 9.782 -0.8423 0.1705 0.2253 13596TIP3 H2 5894 10.143 9.870 9.848 -1.6382 0.0239 -1.2002 13597TIP3 OH2 5895 10.102 11.225 11.930 0.3862 -0.0414 -0.1614 13597TIP3 H1 5896 10.195 11.239 11.951 0.0785 0.9032 0.6989 13597TIP3 H2 5897 10.088 11.132 11.943 0.9866 -0.0182 0.7423 13598TIP3 OH2 5898 1.895 7.355 13.950 -0.1101 0.0980 0.4164 13598TIP3 H1 5899 1.894 7.397 13.864 -0.8108 0.8683 0.7811 13598TIP3 H2 5900 1.954 7.281 13.940 -2.4654 -1.6602 -1.6073 13599TIP3 OH2 5901 7.167 9.703 1.368 -0.3038 -0.6582 -0.1968 13599TIP3 H1 5902 7.126 9.622 1.400 1.4798 -1.0840 1.1460 13599TIP3 H2 5903 7.175 9.758 1.446 0.1167 0.0953 -0.7637 13600TIP3 OH2 5904 10.953 4.476 9.718 -0.4719 -0.4568 -0.0062 13600TIP3 H1 5905 10.866 4.438 9.734 -1.4049 2.3175 2.4230 13600TIP3 H2 5906 10.946 4.516 9.631 -0.3961 -3.1051 -1.3340 13601TIP3 OH2 5907 6.231 10.817 13.224 0.4597 -0.1312 -0.0660 13601TIP3 H1 5908 6.135 10.810 13.216 0.3958 -0.2101 0.6942 13601TIP3 H2 5909 6.263 10.732 13.194 0.4425 0.5655 -2.2695 13602TIP3 OH2 5910 1.242 4.873 1.666 0.0165 0.0683 -1.1107 13602TIP3 H1 5911 1.156 4.889 1.705 -0.1510 0.4527 -1.6362 13602TIP3 H2 5912 1.234 4.786 1.626 1.0147 -1.5889 1.9804 13603TIP3 OH2 5913 11.349 8.016 12.331 0.0327 0.4661 -0.4491 13603TIP3 H1 5914 11.436 7.982 12.351 -0.8487 -1.3024 0.5594 13603TIP3 H2 5915 11.314 8.043 12.416 -0.7743 0.2528 -0.7086 13604TIP3 OH2 5916 1.467 11.312 13.441 0.2281 -0.4770 -0.0801 13604TIP3 H1 5917 1.505 11.227 13.464 0.6981 0.0164 0.9947 13604TIP3 H2 5918 1.485 11.368 13.516 -0.2761 0.5221 -0.6862 13605TIP3 OH2 5919 11.513 12.205 2.471 -0.4864 -0.1910 -0.3666 13605TIP3 H1 5920 11.426 12.245 2.461 -1.0380 -1.6870 -1.9900 13605TIP3 H2 5921 11.561 12.233 2.393 -0.1577 -0.9024 -0.4264 13606TIP3 OH2 5922 7.314 0.335 0.533 -0.0986 -0.0648 0.4831 13606TIP3 H1 5923 7.343 0.388 0.608 2.4215 -0.6616 0.0129 13606TIP3 H2 5924 7.346 0.383 0.457 2.5504 -2.2907 0.0518 13607TIP3 OH2 5925 8.071 6.721 0.276 -0.1771 -0.7910 -0.1647 13607TIP3 H1 5926 8.128 6.767 0.215 -0.1843 -0.4241 0.1032 13607TIP3 H2 5927 8.013 6.669 0.220 -0.0624 -0.6013 -0.4607 13608TIP3 OH2 5928 0.696 3.830 2.592 0.3949 0.2298 -0.1307 13608TIP3 H1 5929 0.630 3.891 2.624 1.5995 1.7213 -0.3537 13608TIP3 H2 5930 0.649 3.772 2.532 -1.0649 -0.0040 1.1781 13609TIP3 OH2 5931 4.628 7.145 10.222 0.0489 0.2261 0.1460 13609TIP3 H1 5932 4.715 7.140 10.182 -1.1339 0.4659 -2.7426 13609TIP3 H2 5933 4.627 7.075 10.288 1.9671 -0.6807 -0.7088 13610TIP3 OH2 5934 10.617 2.505 11.551 -0.3677 0.4115 0.2539 13610TIP3 H1 5935 10.690 2.554 11.512 -0.3806 -0.0128 -0.3246 13610TIP3 H2 5936 10.659 2.436 11.602 -0.3470 -0.5351 -0.9940 13611TIP3 OH2 5937 0.744 8.968 9.982 0.3101 -0.1797 -0.1259 13611TIP3 H1 5938 0.815 8.909 10.007 0.9171 -0.0292 -1.3993 13611TIP3 H2 5939 0.667 8.932 10.026 1.2773 0.1143 1.9498 13612TIP3 OH2 5940 5.541 0.666 5.080 0.0784 0.3721 0.2637 13612TIP3 H1 5941 5.509 0.745 5.124 0.7772 0.4322 0.6868 13612TIP3 H2 5942 5.524 0.595 5.143 3.8185 0.8452 2.0911 13613TIP3 OH2 5943 11.966 0.709 13.233 0.1603 0.4069 0.0587 13613TIP3 H1 5944 11.878 0.714 13.195 -0.0440 -0.1468 0.4414 13613TIP3 H2 5945 11.964 0.629 13.286 1.2246 -0.2018 -0.7911 13614TIP3 OH2 5946 0.686 11.998 1.554 0.1348 -0.4339 0.4504 13614TIP3 H1 5947 0.691 12.091 1.577 0.6522 -0.6152 1.0867 13614TIP3 H2 5948 0.595 11.985 1.527 0.4779 0.6635 -1.4289 13615TIP3 OH2 5949 2.051 12.194 4.817 -0.4517 0.1225 -0.3963 13615TIP3 H1 5950 2.037 12.115 4.869 -2.5968 0.7526 0.0570 13615TIP3 H2 5951 2.143 12.216 4.833 0.3972 -2.5607 -0.9960 13616TIP3 OH2 5952 10.257 9.202 1.673 -0.3492 -0.7138 0.2601 13616TIP3 H1 5953 10.292 9.247 1.750 1.8073 1.9883 -2.0657 13616TIP3 H2 5954 10.165 9.227 1.671 -0.2883 -0.2807 1.6089 13617TIP3 OH2 5955 4.212 4.184 1.404 0.6946 -0.6359 -0.0038 13617TIP3 H1 5956 4.279 4.179 1.472 0.5255 0.2370 0.2331 13617TIP3 H2 5957 4.144 4.240 1.441 1.8457 2.2645 -1.8888 13618TIP3 OH2 5958 1.445 4.729 10.692 -0.0061 0.2355 0.1082 13618TIP3 H1 5959 1.402 4.648 10.720 1.0911 -0.0930 0.8880 13618TIP3 H2 5960 1.419 4.793 10.758 -0.0692 0.2737 0.0465 13619TIP3 OH2 5961 3.695 2.412 12.953 0.2550 -0.1168 0.4768 13619TIP3 H1 5962 3.623 2.404 13.016 -0.1006 0.4134 0.1501 13619TIP3 H2 5963 3.723 2.322 12.937 0.8849 -0.2137 1.9929 13620TIP3 OH2 5964 1.065 5.323 9.326 -0.0824 -0.1564 0.0209 13620TIP3 H1 5965 1.040 5.409 9.358 0.2198 0.0778 -0.3604 13620TIP3 H2 5966 1.069 5.268 9.404 0.9889 0.4876 0.4351 13621TIP3 OH2 5967 5.443 3.135 4.756 -0.2798 0.5705 -1.1273 13621TIP3 H1 5968 5.350 3.124 4.736 -0.1527 -0.9698 -1.0076 13621TIP3 H2 5969 5.445 3.205 4.822 -1.5209 -0.3763 -0.0092 13622TIP3 OH2 5970 12.142 7.416 12.186 -0.6608 -0.2770 -0.0443 13622TIP3 H1 5971 12.218 7.473 12.176 -0.8654 0.0326 0.1290 13622TIP3 H2 5972 12.176 7.337 12.228 -0.1210 -0.8635 -1.5385 13623TIP3 OH2 5973 6.895 8.212 2.823 -0.1920 0.3553 0.0059 13623TIP3 H1 5974 6.862 8.142 2.879 -0.6620 0.5988 0.0410 13623TIP3 H2 5975 6.990 8.211 2.836 -0.0678 -1.0563 -0.9058 13624TIP3 OH2 5976 5.653 9.884 4.892 -1.0295 0.3285 0.1598 13624TIP3 H1 5977 5.580 9.843 4.845 -0.2642 -2.0709 0.8889 13624TIP3 H2 5978 5.617 9.903 4.979 -1.2559 0.7571 -0.0262 13625TIP3 OH2 5979 11.758 4.289 4.165 -0.1756 0.3007 -0.1639 13625TIP3 H1 5980 11.830 4.318 4.109 -0.8643 -0.1827 -1.3125 13625TIP3 H2 5981 11.750 4.196 4.149 -0.8189 0.2760 0.2554 13626TIP3 OH2 5982 5.272 10.803 9.898 0.0309 0.1660 -0.3558 13626TIP3 H1 5983 5.188 10.840 9.925 0.0009 -0.4545 0.4412 13626TIP3 H2 5984 5.264 10.709 9.915 1.0412 0.1593 0.2128 13627TIP3 OH2 5985 3.502 6.174 10.392 0.0917 0.1763 0.0346 13627TIP3 H1 5986 3.563 6.139 10.327 0.4807 0.6829 0.1200 13627TIP3 H2 5987 3.543 6.155 10.476 0.0546 0.3702 0.0981 13628TIP3 OH2 5988 10.436 11.897 1.050 0.0409 0.7371 -0.0880 13628TIP3 H1 5989 10.457 11.966 0.988 2.1007 -0.4351 -0.7951 13628TIP3 H2 5990 10.416 11.943 1.132 -1.7478 2.2623 -1.3165 13629TIP3 OH2 5991 8.535 0.362 13.019 -0.3111 -0.3282 0.3635 13629TIP3 H1 5992 8.482 0.435 13.051 -2.0553 -0.9546 -0.9146 13629TIP3 H2 5993 8.536 0.373 12.924 0.2926 -1.3788 0.2292 13630TIP3 OH2 5994 8.360 8.285 12.671 0.3734 0.3108 -0.2685 13630TIP3 H1 5995 8.417 8.265 12.745 0.0883 0.5395 0.0152 13630TIP3 H2 5996 8.410 8.258 12.594 0.8249 0.4225 -0.0170 13631TIP3 OH2 5997 12.037 0.583 1.354 -0.2203 -0.1113 0.4108 13631TIP3 H1 5998 12.117 0.560 1.308 1.0612 0.4213 2.2425 13631TIP3 H2 5999 12.025 0.513 1.418 -1.1495 -0.1019 0.2702 13632TIP3 OH2 6000 1.270 7.874 1.600 0.0905 0.1636 0.5740 13632TIP3 H1 6001 1.331 7.849 1.669 0.2576 0.5620 0.5779 13632TIP3 H2 6002 1.323 7.927 1.540 0.4858 -1.8437 -0.9601 13633TIP3 OH2 6003 8.838 0.182 0.993 -0.0914 0.0024 -0.5664 13633TIP3 H1 6004 8.932 0.184 1.011 -0.4315 -2.1009 2.0642 13633TIP3 H2 6005 8.813 0.092 1.010 -2.6266 0.5243 -1.1738 13634TIP3 OH2 6006 9.089 0.492 10.666 -0.2615 -0.3860 -0.2564 13634TIP3 H1 6007 9.149 0.497 10.741 -0.7154 0.2146 0.0771 13634TIP3 H2 6008 9.128 0.426 10.609 1.4053 0.8919 -0.6661 13635TIP3 OH2 6009 0.653 3.040 10.635 0.1951 -0.0989 0.3110 13635TIP3 H1 6010 0.676 3.103 10.567 -0.4181 -0.6255 -0.4101 13635TIP3 H2 6011 0.599 2.975 10.589 1.0773 -1.3169 0.9713 13636TIP3 OH2 6012 4.701 1.547 13.510 -0.0355 -0.5488 -0.6249 13636TIP3 H1 6013 4.712 1.641 13.498 -0.9510 -0.5649 -1.7122 13636TIP3 H2 6014 4.739 1.530 13.596 -0.0874 0.8552 -0.2946 13637TIP3 OH2 6015 12.065 6.762 2.789 0.4319 0.0702 -0.2255 13637TIP3 H1 6016 12.065 6.696 2.858 2.0937 -0.1827 -0.4044 13637TIP3 H2 6017 12.006 6.830 2.820 -1.1160 -1.3453 0.0986 13638TIP3 OH2 6018 10.610 2.976 0.726 0.8633 -0.6162 0.1630 13638TIP3 H1 6019 10.532 3.031 0.716 0.5378 -0.7070 1.8065 13638TIP3 H2 6020 10.683 3.033 0.699 0.3557 -0.0453 -0.0228 13639TIP3 OH2 6021 6.594 1.059 2.800 -0.1942 -0.1470 0.7682 13639TIP3 H1 6022 6.600 1.025 2.711 -0.1586 -2.7040 1.6509 13639TIP3 H2 6023 6.535 1.134 2.794 1.2217 0.8980 -1.6517 13640TIP3 OH2 6024 0.848 10.585 12.777 0.6176 -0.1781 -0.0733 13640TIP3 H1 6025 0.767 10.575 12.726 1.0253 0.1393 -0.8079 13640TIP3 H2 6026 0.832 10.662 12.832 -0.2336 -1.1579 1.1077 13641TIP3 OH2 6027 3.123 11.623 10.620 0.0933 0.0695 0.6015 13641TIP3 H1 6028 3.176 11.544 10.629 -2.0730 -1.3964 1.4164 13641TIP3 H2 6029 3.085 11.636 10.707 -2.3993 -0.1445 -0.3830 13642TIP3 OH2 6030 5.006 4.642 11.735 -0.2002 0.4115 0.9014 13642TIP3 H1 6031 5.043 4.679 11.654 -1.1116 2.5822 1.4038 13642TIP3 H2 6032 4.967 4.717 11.779 0.5143 -0.6761 3.5315 13643TIP3 OH2 6033 4.377 5.617 2.090 -0.2709 0.5844 0.0214 13643TIP3 H1 6034 4.312 5.562 2.135 -0.1923 0.5372 0.0781 13643TIP3 H2 6035 4.445 5.555 2.063 -1.3624 0.2556 -2.1465 13644TIP3 OH2 6036 10.457 3.397 10.439 -0.3161 -0.1998 0.2283 13644TIP3 H1 6037 10.433 3.335 10.508 -2.5770 1.8163 1.4364 13644TIP3 H2 6038 10.520 3.456 10.480 0.7802 -0.8437 -0.4829 13645TIP3 OH2 6039 7.957 10.087 3.895 -0.0638 -0.0900 0.6328 13645TIP3 H1 6040 7.892 10.041 3.947 0.0879 -3.2859 -1.7082 13645TIP3 H2 6041 8.029 10.024 3.885 0.9717 1.2877 -1.3124 13646TIP3 OH2 6042 0.652 1.590 0.668 0.0257 -0.3083 -0.1844 13646TIP3 H1 6043 0.669 1.507 0.623 1.5783 0.3346 -0.8479 13646TIP3 H2 6044 0.566 1.617 0.637 0.6690 -0.3281 -2.1211 13647TIP3 OH2 6045 11.482 9.840 10.330 -0.0305 0.1545 0.1697 13647TIP3 H1 6046 11.454 9.851 10.420 -0.8199 -2.1555 0.2916 13647TIP3 H2 6047 11.413 9.880 10.278 -0.7513 -0.5101 0.5855 13648TIP3 OH2 6048 6.854 9.965 3.184 -0.0677 0.2204 0.4825 13648TIP3 H1 6049 6.928 9.947 3.242 0.7860 -1.1347 -0.9370 13648TIP3 H2 6050 6.829 10.055 3.204 2.3749 0.9443 0.6082 13649TIP3 OH2 6051 3.245 3.270 9.134 0.4458 -0.3564 -0.1815 13649TIP3 H1 6052 3.171 3.330 9.123 -1.6019 -2.9939 -2.0028 13649TIP3 H2 6053 3.302 3.287 9.059 0.6632 0.2700 0.1160 13650TIP3 OH2 6054 9.238 11.075 10.931 0.3069 0.2432 -0.0218 13650TIP3 H1 6055 9.248 11.120 11.015 1.3372 -0.4585 0.2528 13650TIP3 H2 6056 9.305 11.114 10.875 -0.2731 0.5984 -0.4780 13651TIP3 OH2 6057 4.712 8.950 3.017 -0.6586 0.2558 0.3794 13651TIP3 H1 6058 4.746 8.973 3.103 -1.3306 2.7753 0.0299 13651TIP3 H2 6059 4.627 8.910 3.034 -0.4378 -0.0138 0.8888 13652TIP3 OH2 6060 0.527 6.313 0.581 0.1556 -0.0324 0.5079 13652TIP3 H1 6061 0.562 6.226 0.562 3.0823 0.2995 3.5090 13652TIP3 H2 6062 0.581 6.373 0.530 -1.7815 0.1683 -1.4625 13653TIP3 OH2 6063 3.129 3.539 2.224 0.5381 0.2846 -0.4193 13653TIP3 H1 6064 3.117 3.569 2.314 0.9235 -1.2145 0.1668 13653TIP3 H2 6065 3.054 3.574 2.176 -0.3863 0.0169 0.7878 13654TIP3 OH2 6066 5.232 2.266 9.639 -0.5661 0.1863 -0.0926 13654TIP3 H1 6067 5.278 2.266 9.723 -1.6687 0.4118 0.5278 13654TIP3 H2 6068 5.141 2.246 9.661 -1.2948 2.2533 -0.9689 13655TIP3 OH2 6069 9.921 8.202 1.953 -0.0295 0.9041 0.5518 13655TIP3 H1 6070 9.889 8.260 2.022 0.5604 1.5380 0.3097 13655TIP3 H2 6071 10.013 8.185 1.976 0.9642 3.0925 -1.2649 13656TIP3 OH2 6072 1.614 9.187 13.266 0.2440 -0.5455 -0.0491 13656TIP3 H1 6073 1.626 9.270 13.311 -0.5256 0.3071 -1.3716 13656TIP3 H2 6074 1.676 9.190 13.193 0.2195 -1.1522 -0.1014 13657TIP3 OH2 6075 8.978 1.607 4.151 0.4768 -0.5274 0.0682 13657TIP3 H1 6076 8.985 1.512 4.141 -3.3490 -0.9897 0.3487 13657TIP3 H2 6077 8.968 1.640 4.062 0.2470 -0.5666 0.0800 13658TIP3 OH2 6078 11.396 7.226 10.208 -0.2372 0.4451 -0.1504 13658TIP3 H1 6079 11.492 7.231 10.206 -0.2226 0.4083 -2.2592 13658TIP3 H2 6080 11.378 7.132 10.200 -0.4480 0.4918 -0.2131 13659TIP3 OH2 6081 8.650 9.468 2.455 0.2068 -0.0542 0.3381 13659TIP3 H1 6082 8.630 9.561 2.445 -0.3706 -0.2008 0.0867 13659TIP3 H2 6083 8.734 9.466 2.500 0.1513 0.5885 0.4723 13660TIP3 OH2 6084 9.584 6.208 1.415 -1.3166 -0.4216 0.1402 13660TIP3 H1 6085 9.602 6.219 1.322 0.3375 1.6049 0.6455 13660TIP3 H2 6086 9.573 6.297 1.448 -4.0908 -1.1670 1.5274 13661TIP3 OH2 6087 6.380 5.249 12.485 -0.7622 0.9765 -0.1121 13661TIP3 H1 6088 6.373 5.282 12.575 -0.1008 1.4344 -0.2231 13661TIP3 H2 6089 6.375 5.154 12.494 -0.4927 1.0108 0.4256 13662TIP3 OH2 6090 3.043 10.448 10.167 -0.8410 -0.4630 0.4544 13662TIP3 H1 6091 2.989 10.398 10.227 -2.6182 1.5925 0.7115 13662TIP3 H2 6092 3.024 10.411 10.081 -0.8042 -1.3026 0.7976 13663TIP3 OH2 6093 5.632 7.439 10.181 0.8194 -0.1012 0.0042 13663TIP3 H1 6094 5.604 7.530 10.190 0.4751 -0.3129 1.3673 13663TIP3 H2 6095 5.584 7.393 10.250 0.0848 -1.5331 -1.4296 13664TIP3 OH2 6096 3.002 11.613 10.855 0.3559 0.0976 -0.2439 13664TIP3 H1 6097 2.928 11.631 10.913 1.0446 1.7850 0.1579 13664TIP3 H2 6098 3.043 11.535 10.892 -0.5737 -0.2148 0.1648 13665TIP3 OH2 6099 8.094 0.534 11.386 0.2418 0.0713 0.5374 13665TIP3 H1 6100 8.029 0.508 11.320 1.0699 -0.8018 0.0277 13665TIP3 H2 6101 8.079 0.627 11.400 -0.7631 -0.0048 0.0353 13666TIP3 OH2 6102 9.045 6.953 0.028 -0.2745 0.3611 0.1987 13666TIP3 H1 6103 9.057 7.013 14.187 3.4295 -0.8961 -0.4056 13666TIP3 H2 6104 9.007 6.874 14.222 -0.6181 0.5533 0.1339 13667TIP3 OH2 6105 4.425 2.486 13.153 0.8955 0.4482 0.1145 13667TIP3 H1 6106 4.333 2.499 13.129 0.5072 -1.5143 0.4070 13667TIP3 H2 6107 4.474 2.512 13.075 -0.0316 -0.3409 -0.7536 13668TIP3 OH2 6108 3.470 2.083 10.343 -0.6074 -0.1964 -0.2178 13668TIP3 H1 6109 3.433 2.009 10.391 0.8526 0.1962 1.6461 13668TIP3 H2 6110 3.564 2.077 10.360 0.0356 -0.0220 -3.1257 13669TIP3 OH2 6111 3.223 9.608 1.693 0.0364 0.3872 -0.1159 13669TIP3 H1 6112 3.194 9.697 1.674 0.1127 0.3736 -0.3019 13669TIP3 H2 6113 3.311 9.603 1.656 0.6592 0.7231 1.2445 13670TIP3 OH2 6114 3.197 4.226 4.388 -0.6103 -0.0587 0.4398 13670TIP3 H1 6115 3.109 4.261 4.403 -1.5789 -1.8606 -0.6491 13670TIP3 H2 6116 3.229 4.275 4.312 -0.7405 0.4697 0.7158 13671TIP3 OH2 6117 0.580 7.864 1.901 0.2335 -0.1177 -0.0663 13671TIP3 H1 6118 0.503 7.921 1.897 2.2470 2.8104 -0.6134 13671TIP3 H2 6119 0.587 7.828 1.813 -1.2877 -1.6303 0.3899 13672TIP3 OH2 6120 10.536 4.422 0.722 0.3485 0.0139 0.3715 13672TIP3 H1 6121 10.597 4.482 0.765 1.3769 -0.1821 -0.7734 13672TIP3 H2 6122 10.529 4.348 0.781 1.3635 -0.0385 0.4404 13673TIP3 OH2 6123 9.987 3.562 4.887 0.4346 -0.1097 -0.1151 13673TIP3 H1 6124 10.063 3.525 4.843 0.5704 0.0835 -0.0427 13673TIP3 H2 6125 10.016 3.578 4.977 0.1711 -0.4609 0.0335 13674TIP3 OH2 6126 12.053 2.433 2.121 -0.3323 0.2266 -0.3818 13674TIP3 H1 6127 12.117 2.399 2.058 -0.0625 0.7123 -0.3824 13674TIP3 H2 6128 12.061 2.528 2.113 -0.9786 0.2871 -0.2962 13675TIP3 OH2 6129 2.121 11.430 11.522 0.6896 0.2478 0.6124 13675TIP3 H1 6130 2.187 11.449 11.455 1.4221 -1.1471 0.8794 13675TIP3 H2 6131 2.051 11.493 11.506 1.0287 0.2235 -1.2104 13676TIP3 OH2 6132 2.847 9.628 10.029 0.4728 -0.2470 -0.1890 13676TIP3 H1 6133 2.820 9.613 9.938 1.2749 0.0883 -0.4895 13676TIP3 H2 6134 2.819 9.549 10.075 2.3566 -1.6173 -1.2383 13677TIP3 OH2 6135 10.406 9.221 13.760 -0.2603 -0.6027 0.4396 13677TIP3 H1 6136 10.346 9.195 13.830 -0.2077 0.6239 0.9715 13677TIP3 H2 6137 10.371 9.304 13.728 0.4345 -0.5209 -0.1387 13678TIP3 OH2 6138 8.080 4.160 12.133 -0.6014 -0.1967 0.9949 13678TIP3 H1 6139 8.174 4.150 12.125 -0.0314 1.8046 3.6557 13678TIP3 H2 6140 8.056 4.225 12.067 0.0162 -0.1965 0.7689 13679TIP3 OH2 6141 9.872 3.115 11.951 -0.0542 0.3368 -0.4677 13679TIP3 H1 6142 9.878 3.182 12.019 1.4424 1.3518 -1.5208 13679TIP3 H2 6143 9.963 3.096 11.928 -0.5071 0.7075 -2.8151 13680TIP3 OH2 6144 11.995 1.525 0.382 -0.2732 -0.2755 0.0072 13680TIP3 H1 6145 12.038 1.564 0.458 -1.4646 -1.1148 1.1548 13680TIP3 H2 6146 12.067 1.499 0.324 0.7125 -0.4495 1.2641 13681TIP3 OH2 6147 5.136 3.739 0.936 -0.2334 0.5531 0.2054 13681TIP3 H1 6148 5.119 3.828 0.967 2.3051 0.9704 0.6367 13681TIP3 H2 6149 5.050 3.702 0.920 -1.4409 2.3446 2.1121 13682TIP3 OH2 6150 3.132 11.782 1.638 0.4804 -0.2787 0.0037 13682TIP3 H1 6151 3.103 11.783 1.547 1.8662 -1.2286 -0.4796 13682TIP3 H2 6152 3.219 11.741 1.636 2.0159 2.6097 1.3313 13683TIP3 OH2 6153 5.832 2.485 12.346 0.2578 0.4149 0.1898 13683TIP3 H1 6154 5.786 2.403 12.324 3.5663 -1.8926 1.0958 13683TIP3 H2 6155 5.782 2.553 12.301 -1.9984 -2.2265 -1.6589 13684TIP3 OH2 6156 2.708 3.809 13.419 -0.2182 0.0209 -0.0819 13684TIP3 H1 6157 2.787 3.836 13.373 0.6488 1.4488 2.0770 13684TIP3 H2 6158 2.651 3.886 13.416 -0.5968 -0.2384 0.2852 13685TIP3 OH2 6159 8.465 6.024 13.741 -0.1090 0.1775 0.0412 13685TIP3 H1 6160 8.484 6.118 13.746 -1.1804 0.4633 -0.6733 13685TIP3 H2 6161 8.375 6.017 13.773 0.0034 -0.6330 0.1989 13686TIP3 OH2 6162 10.214 11.478 10.290 -0.3459 0.2818 0.2003 13686TIP3 H1 6163 10.193 11.405 10.233 1.6694 -0.6417 0.5606 13686TIP3 H2 6164 10.140 11.483 10.352 -2.4875 1.2022 -2.2513 13687TIP3 OH2 6165 11.180 7.626 10.727 -0.0438 0.1819 -0.0460 13687TIP3 H1 6166 11.199 7.623 10.633 3.4595 1.4439 0.4882 13687TIP3 H2 6167 11.209 7.541 10.759 2.4526 1.0930 0.3445 13688TIP3 OH2 6168 6.353 9.650 4.832 -0.0064 0.1493 0.2746 13688TIP3 H1 6169 6.427 9.705 4.805 0.7892 -0.3451 1.4154 13688TIP3 H2 6170 6.297 9.709 4.883 0.2871 0.1915 0.5525 13689TIP3 OH2 6171 7.256 3.908 10.691 -0.3789 0.7076 -0.0409 13689TIP3 H1 6172 7.177 3.924 10.741 -0.1855 -0.1596 0.5644 13689TIP3 H2 6173 7.236 3.941 10.603 -1.6447 -0.0800 -0.0769 13690TIP3 OH2 6174 10.780 9.702 1.318 -0.2696 0.4916 -0.9975 13690TIP3 H1 6175 10.747 9.647 1.389 0.4710 -0.2553 -1.2175 13690TIP3 H2 6176 10.820 9.641 1.257 0.7565 1.2955 -1.1509 13691TIP3 OH2 6177 1.153 8.976 1.602 -0.9883 -0.3922 -0.7745 13691TIP3 H1 6178 1.153 9.048 1.538 -0.8181 0.0107 -0.3295 13691TIP3 H2 6179 1.236 8.931 1.587 -1.0520 -0.4388 -0.9917 13692TIP3 OH2 6180 10.674 10.027 11.367 -0.2894 0.0579 0.0715 13692TIP3 H1 6181 10.653 10.078 11.445 -1.8892 0.7272 -0.7590 13692TIP3 H2 6182 10.589 10.005 11.329 0.4498 1.0135 -2.3072 13693TIP3 OH2 6183 11.613 6.789 5.669 0.7226 0.5508 -0.4191 13693TIP3 H1 6184 11.595 6.748 5.754 1.3350 0.5365 -0.2976 13693TIP3 H2 6185 11.682 6.852 5.687 1.1952 0.2054 -1.0027 13694TIP3 OH2 6186 9.541 3.524 3.605 0.4162 -0.0977 0.5412 13694TIP3 H1 6187 9.519 3.431 3.614 1.2494 -0.3235 0.2384 13694TIP3 H2 6188 9.601 3.542 3.677 -0.0880 0.3237 0.8681 13695TIP3 OH2 6189 10.999 6.778 4.057 -0.0321 -0.3035 -0.3981 13695TIP3 H1 6190 10.944 6.700 4.064 -0.0518 -0.4322 -1.6521 13695TIP3 H2 6191 11.064 6.768 4.126 -0.2631 -1.2412 -0.2997 13696TIP3 OH2 6192 1.128 12.119 14.007 -0.5284 0.5558 0.2299 13696TIP3 H1 6193 1.176 12.129 13.925 0.2670 0.9869 0.7305 13696TIP3 H2 6194 1.039 12.096 13.981 0.0506 -0.7228 -0.7157 13697TIP3 OH2 6195 11.891 4.962 4.242 0.5881 0.0097 0.1733 13697TIP3 H1 6196 11.933 4.882 4.210 1.0410 0.2768 0.0880 13697TIP3 H2 6197 11.964 5.016 4.275 0.1553 -0.1812 1.4906 13698TIP3 OH2 6198 8.326 7.958 9.014 -0.0444 -0.2447 -0.0149 13698TIP3 H1 6199 8.260 7.892 8.992 -1.6190 1.2057 0.1104 13698TIP3 H2 6200 8.354 7.993 8.929 -1.6222 1.1280 -0.0193 13699TIP3 OH2 6201 3.503 6.358 12.019 0.2014 -0.0313 0.0890 13699TIP3 H1 6202 3.494 6.307 11.938 -0.0298 0.0601 0.0563 13699TIP3 H2 6203 3.487 6.448 11.993 -2.0272 -0.2263 0.5967 13700TIP3 OH2 6204 7.385 5.241 8.879 -0.0927 0.4218 0.0185 13700TIP3 H1 6205 7.338 5.189 8.814 -0.6143 1.1037 -0.1567 13700TIP3 H2 6206 7.460 5.277 8.832 -0.5508 1.0362 -0.2554 13701TIP3 OH2 6207 7.302 7.615 4.349 -0.5533 0.4674 0.2598 13701TIP3 H1 6208 7.335 7.542 4.401 -1.9436 -0.2813 0.1363 13701TIP3 H2 6209 7.367 7.684 4.360 0.0492 -0.2790 1.5813 13702TIP3 OH2 6210 6.347 7.366 4.920 -0.0064 0.4560 -0.3170 13702TIP3 H1 6211 6.317 7.441 4.971 -0.3285 1.0328 -1.3257 13702TIP3 H2 6212 6.417 7.401 4.865 0.5976 -0.2426 -0.0105 13703TIP3 OH2 6213 1.941 10.599 12.225 0.4437 -0.2912 -0.5763 13703TIP3 H1 6214 1.879 10.663 12.189 -0.5162 -0.6882 0.3164 13703TIP3 H2 6215 1.972 10.550 12.149 -1.6503 -1.2152 -0.9147 13704TIP3 OH2 6216 0.181 4.933 2.273 0.3842 0.3312 0.1018 13704TIP3 H1 6217 0.234 4.907 2.349 0.6100 -1.8137 -0.7089 13704TIP3 H2 6218 0.191 4.860 2.212 -0.6894 1.5080 -1.5381 13705TIP3 OH2 6219 5.283 0.045 13.141 0.1733 -0.3267 -0.1168 13705TIP3 H1 6220 5.241 0.130 13.155 0.9931 0.2463 -1.0039 13705TIP3 H2 6221 5.343 0.060 13.068 1.0461 -1.4221 0.3467 13706TIP3 OH2 6222 10.611 2.941 13.146 0.6757 0.1536 -0.2660 13706TIP3 H1 6223 10.556 2.924 13.071 -0.8709 -0.3103 0.9268 13706TIP3 H2 6224 10.675 2.870 13.146 0.7286 0.1904 -1.1502 13707TIP3 OH2 6225 1.508 1.933 10.830 0.1800 0.0660 0.1995 13707TIP3 H1 6226 1.461 1.933 10.746 -0.3598 1.3514 0.4765 13707TIP3 H2 6227 1.597 1.906 10.808 -0.0736 -0.0564 -0.7135 13708TIP3 OH2 6228 7.139 7.580 1.004 -0.0931 0.5434 0.1955 13708TIP3 H1 6229 7.153 7.667 1.041 2.1066 0.5225 -0.4849 13708TIP3 H2 6230 7.224 7.537 1.011 -0.0287 -0.0957 -3.1687 13709TIP3 OH2 6231 0.407 4.868 2.428 -0.2102 -0.1226 0.6438 13709TIP3 H1 6232 0.464 4.945 2.426 -1.4572 0.8380 1.0205 13709TIP3 H2 6233 0.464 4.797 2.458 1.0415 0.5682 -0.0269 13710TIP3 OH2 6234 9.180 9.094 0.285 -0.1595 -0.3322 -0.0503 13710TIP3 H1 6235 9.219 9.009 0.301 1.5580 -0.2497 -2.9428 13710TIP3 H2 6236 9.234 9.133 0.216 -2.9784 1.5833 -1.4285 13711TIP3 OH2 6237 0.176 11.737 10.943 -0.3229 -0.1693 0.8470 13711TIP3 H1 6238 0.269 11.721 10.964 -0.4529 -1.6845 0.3769 13711TIP3 H2 6239 0.148 11.658 10.896 -0.8166 1.8305 -2.5683 13712TIP3 OH2 6240 0.727 7.913 1.239 -0.3760 0.4319 -0.3211 13712TIP3 H1 6241 0.670 7.836 1.239 1.5689 -1.0729 0.6412 13712TIP3 H2 6242 0.815 7.878 1.231 0.5442 2.6183 -0.4238 13713TIP3 OH2 6243 12.192 0.479 2.996 0.2773 -0.3330 0.1611 13713TIP3 H1 6244 12.261 0.412 2.995 0.6675 0.0646 -0.1172 13713TIP3 H2 6245 12.230 0.552 3.045 0.4568 0.2868 -0.8519 13714TIP3 OH2 6246 0.926 8.277 3.142 -0.4893 0.7986 -0.3025 13714TIP3 H1 6247 0.931 8.223 3.221 -1.6323 -0.4928 -1.0717 13714TIP3 H2 6248 0.860 8.342 3.162 -1.3129 0.0208 -0.4281 13715TIP3 OH2 6249 0.486 6.405 4.614 -0.7445 -0.0303 0.0149 13715TIP3 H1 6250 0.553 6.359 4.564 -1.8438 -0.4739 -1.1209 13715TIP3 H2 6251 0.480 6.491 4.572 -0.7282 0.0838 0.2476 13716TIP3 OH2 6252 4.443 6.128 11.010 0.1192 -0.0670 -0.3685 13716TIP3 H1 6253 4.348 6.122 11.025 0.2201 1.3443 1.1930 13716TIP3 H2 6254 4.471 6.200 11.067 2.1101 -0.3270 -0.9575 13717TIP3 OH2 6255 1.252 8.005 13.308 0.5642 -0.4249 -0.2206 13717TIP3 H1 6256 1.182 7.946 13.279 -0.0590 0.1190 0.1406 13717TIP3 H2 6257 1.326 7.985 13.250 -0.5685 0.5170 -2.1031 13718TIP3 OH2 6258 5.115 9.173 12.620 0.7272 -0.2494 -0.9963 13718TIP3 H1 6259 5.100 9.086 12.584 -1.5362 0.1734 -1.2697 13718TIP3 H2 6260 5.061 9.175 12.699 0.1928 1.1050 -1.3677 13719TIP3 OH2 6261 10.451 10.280 2.046 0.2878 -0.2178 -0.3166 13719TIP3 H1 6262 10.475 10.372 2.058 0.7367 0.0172 -2.5857 13719TIP3 H2 6263 10.410 10.255 2.129 2.6048 1.2041 1.3622 13720TIP3 OH2 6264 8.937 2.506 10.732 0.2168 0.2571 -0.3284 13720TIP3 H1 6265 9.006 2.479 10.672 1.7157 1.8271 0.5972 13720TIP3 H2 6266 8.877 2.558 10.679 0.5036 0.0436 -0.8634 13721TIP3 OH2 6267 9.922 5.586 13.109 -0.0477 0.0712 0.6430 13721TIP3 H1 6268 9.862 5.620 13.042 1.6588 2.5570 0.2665 13721TIP3 H2 6269 9.894 5.629 13.190 -0.0145 -0.3526 0.8859 13722TIP3 OH2 6270 5.755 5.463 0.392 -0.7694 -0.2724 -0.6600 13722TIP3 H1 6271 5.667 5.501 0.397 0.0156 1.8348 -1.6323 13722TIP3 H2 6272 5.813 5.533 0.421 0.6347 -1.5154 -0.3469 13723TIP3 OH2 6273 1.725 1.962 12.116 -0.2903 0.3727 0.4180 13723TIP3 H1 6274 1.633 1.985 12.110 -0.9268 -1.6262 1.4644 13723TIP3 H2 6275 1.743 1.956 12.210 0.0879 -1.9734 0.2732 13724TIP3 OH2 6276 7.405 0.587 14.081 -0.1803 0.0231 0.5729 13724TIP3 H1 6277 7.471 0.549 14.024 -0.0385 0.9327 0.1063 13724TIP3 H2 6278 7.324 0.541 14.059 0.3229 -1.2717 1.3242 13725TIP3 OH2 6279 3.654 2.152 4.847 -0.2870 -0.3763 0.3737 13725TIP3 H1 6280 3.698 2.070 4.827 0.8622 0.1796 0.5015 13725TIP3 H2 6281 3.564 2.128 4.867 -0.2377 -1.4828 -0.6283 13726TIP3 OH2 6282 1.212 0.681 3.935 -0.3193 0.3873 -0.3317 13726TIP3 H1 6283 1.257 0.624 3.998 -0.5406 -0.7333 -1.1644 13726TIP3 H2 6284 1.261 0.670 3.854 -1.4645 -0.0513 -0.9809 13727TIP3 OH2 6285 9.164 1.325 1.104 -0.1085 -0.3282 0.2888 13727TIP3 H1 6286 9.114 1.298 1.181 -2.4004 1.3249 -0.4891 13727TIP3 H2 6287 9.151 1.254 1.041 1.7594 -1.6747 1.3348 13728TIP3 OH2 6288 8.948 6.917 13.848 -0.3255 0.3596 -0.0273 13728TIP3 H1 6289 8.991 6.924 13.763 -2.3322 1.3457 -1.0333 13728TIP3 H2 6290 8.865 6.963 13.837 -0.4851 0.8772 2.6014 13729TIP3 OH2 6291 1.068 6.732 13.047 -0.8949 0.2866 0.0042 13729TIP3 H1 6292 0.976 6.758 13.041 -0.9293 0.1413 -0.0753 13729TIP3 H2 6293 1.105 6.793 13.111 -0.9253 0.6839 -0.3489 13730TIP3 OH2 6294 1.033 10.824 2.823 -0.7663 0.1485 0.4540 13730TIP3 H1 6295 1.084 10.897 2.788 0.2253 -1.4006 -1.4945 13730TIP3 H2 6296 1.091 10.783 2.887 0.1258 -1.0192 -1.0459 13731TIP3 OH2 6297 8.358 0.736 1.647 0.5351 -0.4329 0.1242 13731TIP3 H1 6298 8.349 0.651 1.689 4.6390 -2.5625 -2.7171 13731TIP3 H2 6299 8.434 0.776 1.690 0.2061 0.6832 -0.3027 13732TIP3 OH2 6300 10.586 10.984 11.256 -0.2897 -0.2010 0.5578 13732TIP3 H1 6301 10.554 11.046 11.190 0.9489 -0.5225 -0.3894 13732TIP3 H2 6302 10.507 10.945 11.292 -1.0083 -0.5795 -1.3052 13733TIP3 OH2 6303 8.382 1.149 3.867 0.0901 0.2410 -0.5578 13733TIP3 H1 6304 8.358 1.083 3.933 0.6348 0.9077 0.3348 13733TIP3 H2 6305 8.470 1.124 3.840 0.1486 0.3891 -0.5011 13734TIP3 OH2 6306 3.285 9.050 10.716 -0.3526 0.0106 0.0080 13734TIP3 H1 6307 3.259 9.071 10.627 -0.8783 1.0436 0.3857 13734TIP3 H2 6308 3.321 8.961 10.711 -2.0289 -0.6567 -0.8963 13735TIP3 OH2 6309 2.447 7.860 10.957 0.2395 -0.3800 -0.4338 13735TIP3 H1 6310 2.418 7.772 10.933 0.9576 -0.9545 0.7335 13735TIP3 H2 6311 2.534 7.848 10.995 -0.4945 0.5522 1.7010 13736TIP3 OH2 6312 2.070 2.340 10.682 -0.1021 0.5562 0.6080 13736TIP3 H1 6313 1.998 2.403 10.690 -1.1716 -0.4158 -0.8480 13736TIP3 H2 6314 2.027 2.256 10.668 1.3123 -0.1093 0.0427 13737TIP3 OH2 6315 0.023 10.040 12.773 0.0253 -0.2255 -0.2721 13737TIP3 H1 6316 0.103 10.057 12.822 0.6139 1.1110 -1.6360 13737TIP3 H2 6317 12.217 10.028 12.840 0.9087 0.9711 0.8667 13738TIP3 OH2 6318 6.194 10.907 5.204 -0.7068 0.2949 0.5362 13738TIP3 H1 6319 6.274 10.913 5.152 -1.3821 1.8405 -0.3939 13738TIP3 H2 6320 6.219 10.938 5.291 -0.3087 0.8354 0.2323 13739TIP3 OH2 6321 0.338 1.353 1.093 -0.6961 -0.4545 0.1829 13739TIP3 H1 6322 0.377 1.362 1.180 1.0016 -1.1428 -0.4582 13739TIP3 H2 6323 0.409 1.317 1.039 -2.3289 -2.0955 -0.9856 13740TIP3 OH2 6324 4.067 4.705 4.681 -0.4369 -0.4225 0.2900 13740TIP3 H1 6325 4.074 4.704 4.776 2.0013 -0.1918 0.1713 13740TIP3 H2 6326 4.042 4.616 4.657 -1.8149 -0.3008 1.1330 13741TIP3 OH2 6327 7.570 3.440 11.571 -0.0818 0.0854 -0.3021 13741TIP3 H1 6328 7.637 3.473 11.511 0.2116 -0.3002 -0.1860 13741TIP3 H2 6329 7.488 3.474 11.535 0.0590 -0.3990 -1.0997 13742TIP3 OH2 6330 11.565 5.095 12.196 -0.6045 -0.2266 0.4535 13742TIP3 H1 6331 11.519 5.166 12.151 -0.7390 -1.0646 -0.7717 13742TIP3 H2 6332 11.532 5.099 12.286 0.3427 2.0485 0.7639 13743TIP3 OH2 6333 11.106 9.328 10.404 -0.0585 0.6856 -0.4331 13743TIP3 H1 6334 11.093 9.306 10.496 0.1272 0.1981 -0.5216 13743TIP3 H2 6335 11.072 9.417 10.396 0.6087 1.0124 0.2627 13744TIP3 OH2 6336 0.412 10.473 10.982 0.5694 0.3090 0.5033 13744TIP3 H1 6337 0.460 10.398 10.949 1.7826 1.6342 -0.9261 13744TIP3 H2 6338 0.439 10.545 10.925 -1.6154 1.5397 0.9398 13745TIP3 OH2 6339 6.311 9.919 0.931 0.1174 -0.8592 0.9001 13745TIP3 H1 6340 6.364 9.882 1.001 -0.8507 -0.3064 1.9800 13745TIP3 H2 6341 6.222 9.923 0.968 -0.7783 -2.1362 -0.9826 13746TIP3 OH2 6342 6.691 1.246 13.822 0.1348 0.2635 0.5296 13746TIP3 H1 6343 6.635 1.286 13.756 -1.4217 -0.8301 1.1253 13746TIP3 H2 6344 6.658 1.157 13.830 1.9068 -0.3886 1.0145 13747TIP3 OH2 6345 8.598 10.851 1.163 0.4270 0.2062 -0.6006 13747TIP3 H1 6346 8.575 10.758 1.162 -1.3553 0.6162 -0.6170 13747TIP3 H2 6347 8.663 10.859 1.233 -0.6801 -0.7818 0.5891 13748TIP3 OH2 6348 10.273 11.695 5.215 0.4422 -0.0408 -0.2719 13748TIP3 H1 6349 10.188 11.736 5.196 -0.8620 -1.6596 1.6342 13748TIP3 H2 6350 10.287 11.711 5.308 2.1495 -0.0127 -0.5178 13749TIP3 OH2 6351 9.767 2.841 3.110 -0.6546 -0.4972 0.2469 13749TIP3 H1 6352 9.698 2.874 3.053 1.4830 1.4173 -1.3945 13749TIP3 H2 6353 9.799 2.762 3.067 -1.1241 -0.8224 0.4858 13750TIP3 OH2 6354 11.550 7.954 1.407 0.2071 -0.2781 0.6959 13750TIP3 H1 6355 11.519 8.045 1.409 -0.4910 -0.3995 -1.6747 13750TIP3 H2 6356 11.481 7.906 1.362 0.8569 -1.8714 1.3347 13751TIP3 OH2 6357 5.990 1.503 10.834 0.1224 0.1317 -0.6939 13751TIP3 H1 6358 6.085 1.510 10.844 -0.0443 0.6511 0.7450 13751TIP3 H2 6359 5.967 1.423 10.879 -0.2615 0.6725 0.0886 13752TIP3 OH2 6360 7.903 8.937 3.085 0.1180 0.0754 -0.1334 13752TIP3 H1 6361 7.964 9.000 3.046 -0.1616 -0.1967 -1.0216 13752TIP3 H2 6362 7.901 8.961 3.178 0.1258 1.2814 -0.4278 13753TIP3 OH2 6363 2.494 2.112 4.916 0.1119 0.6334 -0.3059 13753TIP3 H1 6364 2.474 2.095 4.824 -1.6482 1.4471 -0.1234 13753TIP3 H2 6365 2.409 2.136 4.955 0.9430 1.0546 1.3506 13754TIP3 OH2 6366 6.264 8.308 3.066 -0.4108 0.5303 -0.1406 13754TIP3 H1 6367 6.227 8.221 3.051 0.3516 0.1547 0.0889 13754TIP3 H2 6368 6.256 8.321 3.160 -0.2627 0.5885 -0.1369 13755TIP3 OH2 6369 11.998 2.147 2.584 0.6237 -0.8572 0.0949 13755TIP3 H1 6370 12.052 2.071 2.605 0.6560 -1.4663 -1.9319 13755TIP3 H2 6371 12.022 2.169 2.494 0.0200 1.0644 0.3522 13756TIP3 OH2 6372 3.059 3.623 11.255 -0.1911 -0.0516 -0.4462 13756TIP3 H1 6373 2.986 3.572 11.292 0.8728 -1.0205 0.3836 13756TIP3 H2 6374 3.068 3.591 11.166 0.5110 -1.4084 0.0902 13757TIP3 OH2 6375 1.271 9.327 4.390 -0.3091 -0.2485 -0.0777 13757TIP3 H1 6376 1.324 9.248 4.405 0.5059 -0.2609 -2.5229 13757TIP3 H2 6377 1.334 9.391 4.358 -1.6018 -0.0109 -2.3339 13758TIP3 OH2 6378 6.871 6.880 10.860 0.5343 0.5422 -0.1502 13758TIP3 H1 6379 6.935 6.926 10.914 0.3025 -0.0056 0.6134 13758TIP3 H2 6380 6.790 6.929 10.871 0.6426 0.8108 -0.5322 13759TIP3 OH2 6381 7.339 0.840 3.943 0.3682 0.0273 0.3200 13759TIP3 H1 6382 7.339 0.924 3.990 -0.5066 0.5049 -0.5078 13759TIP3 H2 6383 7.247 0.816 3.936 0.6366 -1.4044 1.1923 13760TIP3 OH2 6384 0.318 9.351 3.512 0.2980 -1.0113 -0.2461 13760TIP3 H1 6385 0.354 9.322 3.428 0.7446 -0.1951 -0.3426 13760TIP3 H2 6386 0.269 9.431 3.491 -1.2165 -1.8459 -0.0425 13761TIP3 OH2 6387 9.389 7.621 0.772 -0.1073 0.2804 -0.3545 13761TIP3 H1 6388 9.395 7.530 0.743 -0.3107 -0.1469 0.9204 13761TIP3 H2 6389 9.467 7.634 0.825 -0.7944 0.4124 0.6391 13762TIP3 OH2 6390 10.123 2.178 3.910 0.1170 0.3584 0.2077 13762TIP3 H1 6391 10.076 2.136 3.982 -0.2360 0.1634 -0.1321 13762TIP3 H2 6392 10.139 2.267 3.940 1.3293 -0.1459 1.1545 13763TIP3 OH2 6393 0.508 11.313 11.603 -0.5389 -0.4183 -0.0805 13763TIP3 H1 6394 0.412 11.306 11.609 -0.4327 -3.1672 -0.3846 13763TIP3 H2 6395 0.530 11.264 11.524 1.1531 0.0805 0.0532 13764TIP3 OH2 6396 6.529 0.017 2.022 0.3700 0.0985 -0.4682 13764TIP3 H1 6397 6.534 0.102 2.065 1.8992 0.1351 -0.6656 13764TIP3 H2 6398 6.435 0.003 2.007 0.0747 1.6329 -0.2169 13765TIP3 OH2 6399 4.073 3.741 13.744 0.4150 -0.0574 0.2534 13765TIP3 H1 6400 4.084 3.746 13.839 0.2909 0.2080 0.2550 13765TIP3 H2 6401 4.122 3.663 13.718 0.5269 -0.0778 0.5232 13766TIP3 OH2 6402 6.700 0.043 12.518 -0.7626 -0.0456 -0.2225 13766TIP3 H1 6403 6.782 0.017 12.560 -1.3285 -2.8323 -0.7035 13766TIP3 H2 6404 6.633 0.030 12.586 -1.0893 0.0986 -0.5118 13767TIP3 OH2 6405 9.405 9.636 0.369 0.1626 0.1747 0.2018 13767TIP3 H1 6406 9.342 9.569 0.345 1.6334 -1.2167 0.0778 13767TIP3 H2 6407 9.369 9.677 0.447 -0.8232 -0.6712 0.2023 13768TIP3 OH2 6408 8.125 9.118 12.450 -0.4218 0.0467 0.2646 13768TIP3 H1 6409 8.084 9.181 12.390 0.1795 0.4818 0.3037 13768TIP3 H2 6410 8.128 9.164 12.534 0.0421 -0.0271 0.2856 13769TIP3 OH2 6411 4.712 1.205 10.600 -0.2394 -0.0213 0.1285 13769TIP3 H1 6412 4.806 1.213 10.612 0.0430 -1.5293 -0.7624 13769TIP3 H2 6413 4.674 1.248 10.676 1.1492 1.1028 0.2256 13770TIP3 OH2 6414 2.319 1.393 3.532 -0.2667 0.1943 0.3141 13770TIP3 H1 6415 2.252 1.461 3.529 0.2167 0.8107 2.2019 13770TIP3 H2 6416 2.362 1.398 3.447 -1.2593 1.1976 -0.1527 13771TIP3 OH2 6417 4.592 4.345 3.220 0.5204 -0.6910 0.2726 13771TIP3 H1 6418 4.574 4.439 3.224 0.4038 -0.6748 -0.4604 13771TIP3 H2 6419 4.589 4.316 3.311 -0.4988 -0.1775 0.4209 13772TIP3 OH2 6420 8.200 3.480 1.444 0.4094 0.7420 0.2498 13772TIP3 H1 6421 8.157 3.439 1.519 1.1730 -0.5522 0.0036 13772TIP3 H2 6422 8.273 3.423 1.423 -0.2017 0.6475 -1.9458 13773TIP3 OH2 6423 10.381 1.878 0.629 0.9154 0.4969 0.1994 13773TIP3 H1 6424 10.340 1.933 0.561 1.2329 -0.5434 -0.8722 13773TIP3 H2 6425 10.373 1.930 0.709 0.3839 1.7056 -0.5916 13774TIP3 OH2 6426 9.389 4.882 13.842 -0.2906 -0.4819 -0.1695 13774TIP3 H1 6427 9.378 4.903 13.935 1.8068 -0.1373 0.0573 13774TIP3 H2 6428 9.337 4.804 13.828 0.6594 -1.5237 1.7240 13775TIP3 OH2 6429 7.419 3.923 9.914 0.1471 0.3886 0.7867 13775TIP3 H1 6430 7.354 3.982 9.875 1.5415 1.1942 -0.4365 13775TIP3 H2 6431 7.442 3.863 9.844 0.8322 0.2105 1.1584 13776TIP3 OH2 6432 9.262 1.759 9.668 -0.1752 -0.2247 0.4867 13776TIP3 H1 6433 9.344 1.728 9.629 -0.8486 -0.6814 -0.6165 13776TIP3 H2 6434 9.263 1.724 9.757 1.3673 0.7811 0.9235 13777TIP3 OH2 6435 11.621 7.669 1.432 -0.1671 0.1851 -0.3114 13777TIP3 H1 6436 11.653 7.758 1.414 -0.9678 0.6834 0.6280 13777TIP3 H2 6437 11.695 7.624 1.472 0.6395 0.0260 -1.8924 13778TIP3 OH2 6438 11.056 9.986 13.847 -0.6342 0.1171 -0.3771 13778TIP3 H1 6439 11.141 9.989 13.891 -0.4734 -0.5792 -0.6315 13778TIP3 H2 6440 10.992 9.991 13.918 -0.4176 1.9539 -0.2510 13779TIP3 OH2 6441 1.712 3.000 9.325 0.4392 -0.2099 -0.3256 13779TIP3 H1 6442 1.704 2.959 9.411 1.5764 0.0692 -0.0755 13779TIP3 H2 6443 1.706 2.927 9.263 2.0134 -0.7307 0.0968 13780TIP3 OH2 6444 8.229 2.935 1.018 -0.2293 -0.1880 0.2898 13780TIP3 H1 6445 8.314 2.968 1.045 -0.2870 1.1410 -1.0214 13780TIP3 H2 6446 8.168 3.008 1.033 -1.3536 -1.3944 2.0264 13781TIP3 OH2 6447 8.289 1.610 1.325 -0.0388 0.6043 0.4098 13781TIP3 H1 6448 8.213 1.664 1.306 0.7529 1.9614 0.9708 13781TIP3 H2 6449 8.363 1.671 1.324 0.8027 -0.3284 1.7347 13782TIP3 OH2 6450 1.035 8.687 3.386 -0.3181 -0.2810 0.2280 13782TIP3 H1 6451 1.078 8.719 3.466 0.0531 -0.8753 0.2734 13782TIP3 H2 6452 1.032 8.592 3.397 -0.9142 -0.3079 -0.1477 13783TIP3 OH2 6453 0.152 3.688 0.544 -0.0197 -0.2614 -0.0628 13783TIP3 H1 6454 0.171 3.599 0.515 -2.4385 -0.9283 0.1427 13783TIP3 H2 6455 0.127 3.734 0.464 -3.3910 -1.1828 0.2589 13784TIP3 OH2 6456 3.218 1.410 5.786 0.0915 0.1946 -0.2141 13784TIP3 H1 6457 3.309 1.419 5.813 0.1576 3.9686 -1.1300 13784TIP3 H2 6458 3.181 1.498 5.796 -2.9900 -0.7947 -1.5268 13785TIP3 OH2 6459 8.602 9.132 9.849 0.0265 -0.1600 -0.2440 13785TIP3 H1 6460 8.578 9.039 9.857 0.9325 -0.6510 -2.4183 13785TIP3 H2 6461 8.610 9.146 9.755 0.6911 1.9543 0.0804 13786TIP3 OH2 6462 11.961 8.871 12.614 0.0388 -0.2198 -0.0754 13786TIP3 H1 6463 12.041 8.890 12.661 0.0083 -0.2936 0.0055 13786TIP3 H2 6464 11.910 8.816 12.674 -0.3327 0.3235 0.1141 13787TIP3 OH2 6465 3.126 5.654 13.162 -0.5884 1.3606 -0.3456 13787TIP3 H1 6466 3.105 5.599 13.238 -1.0353 0.6955 -0.9406 13787TIP3 H2 6467 3.194 5.714 13.194 -0.2689 0.6274 0.3827 13788TIP3 OH2 6468 5.328 11.893 13.289 0.4891 0.2911 -0.0558 13788TIP3 H1 6469 5.338 11.933 13.202 -1.8847 0.3105 -0.3752 13788TIP3 H2 6470 5.335 11.799 13.273 -0.4114 0.2694 -0.3640 13789TIP3 OH2 6471 7.402 10.928 4.771 -0.1152 -0.1564 0.1032 13789TIP3 H1 6472 7.404 11.019 4.742 2.4557 0.0402 0.6861 13789TIP3 H2 6473 7.359 10.881 4.700 -2.9231 1.6431 0.4442 13790TIP3 OH2 6474 2.375 5.158 13.307 -0.4655 -0.0579 -0.0383 13790TIP3 H1 6475 2.306 5.185 13.246 -0.8959 -0.1188 0.4207 13790TIP3 H2 6476 2.425 5.237 13.324 -2.0384 0.6209 1.7253 13791TIP3 OH2 6477 8.838 11.457 0.897 0.0481 -0.0289 -0.4184 13791TIP3 H1 6478 8.920 11.486 0.936 -0.8725 1.3895 0.6137 13791TIP3 H2 6479 8.819 11.522 0.830 -0.1577 -0.4186 -0.7388 13792TIP3 OH2 6480 7.596 9.052 11.586 0.1570 -0.8039 -0.0510 13792TIP3 H1 6481 7.528 9.115 11.562 -0.2212 -0.8492 0.8657 13792TIP3 H2 6482 7.607 9.064 11.680 1.6998 -0.5366 -0.2456 13793TIP3 OH2 6483 7.488 5.732 9.718 -0.3504 -0.4780 -0.3100 13793TIP3 H1 6484 7.394 5.746 9.729 -0.1607 0.7879 -0.1426 13793TIP3 H2 6485 7.495 5.673 9.643 -1.2355 0.5625 -1.2450 13794TIP3 OH2 6486 7.314 8.023 9.500 -0.6700 0.1867 0.4700 13794TIP3 H1 6487 7.284 8.113 9.485 -1.0736 0.1652 1.1444 13794TIP3 H2 6488 7.371 8.029 9.576 0.8471 0.1767 -0.6169 13795TIP3 OH2 6489 1.578 11.823 13.624 0.1313 0.1636 -1.2479 13795TIP3 H1 6490 1.624 11.907 13.619 -0.1088 0.6769 2.3813 13795TIP3 H2 6491 1.644 11.758 13.602 1.6310 1.0954 0.2932 13796TIP3 OH2 6492 1.009 1.324 9.443 0.5025 0.1002 -0.0203 13796TIP3 H1 6493 1.013 1.407 9.492 0.4386 1.2704 -1.8727 13796TIP3 H2 6494 1.092 1.281 9.461 0.3537 0.3517 1.3319 13797TIP3 OH2 6495 4.565 0.250 9.788 -0.0226 0.1939 0.3995 13797TIP3 H1 6496 4.597 0.296 9.710 2.1761 -0.6613 0.7359 13797TIP3 H2 6497 4.495 0.194 9.755 0.2367 0.5459 -0.7977 13798TIP3 OH2 6498 9.831 9.916 1.908 -0.3713 -0.0433 0.1159 13798TIP3 H1 6499 9.893 9.979 1.871 -0.4905 0.0247 0.0326 13798TIP3 H2 6500 9.760 9.970 1.943 0.0447 -0.0657 1.0333 13799TIP3 OH2 6501 1.737 3.801 0.310 0.5921 -0.8037 0.3726 13799TIP3 H1 6502 1.675 3.737 0.275 1.0240 -0.2767 -1.4652 13799TIP3 H2 6503 1.810 3.749 0.341 0.5214 -1.2786 -0.2200 13800TIP3 OH2 6504 9.769 5.688 11.154 0.5457 -0.0860 -0.2734 13800TIP3 H1 6505 9.715 5.754 11.112 1.5615 1.9170 1.3619 13800TIP3 H2 6506 9.809 5.639 11.082 -0.0341 1.2710 -1.5522 13801TIP3 OH2 6507 8.709 11.271 0.389 0.1108 0.1351 0.0259 13801TIP3 H1 6508 8.719 11.240 0.480 0.2152 2.9619 1.0594 13801TIP3 H2 6509 8.798 11.275 0.356 0.1898 0.4187 0.2706 13802TIP3 OH2 6510 11.241 4.666 2.210 0.1064 -0.5532 0.9954 13802TIP3 H1 6511 11.209 4.709 2.289 -2.5275 -0.3238 -0.0886 13802TIP3 H2 6512 11.217 4.725 2.139 2.2873 -0.8215 -0.0391 13803TIP3 OH2 6513 8.815 6.209 1.322 0.2810 0.0194 -0.0679 13803TIP3 H1 6514 8.723 6.183 1.310 0.6110 -1.3556 0.1662 13803TIP3 H2 6515 8.834 6.265 1.247 -1.0425 1.2157 0.4377 13804TIP3 OH2 6516 8.533 9.755 13.730 0.2072 -0.0844 0.2968 13804TIP3 H1 6517 8.624 9.769 13.704 -0.1757 1.8799 -0.1038 13804TIP3 H2 6518 8.482 9.774 13.652 -0.7271 2.2815 1.3932 13805TIP3 OH2 6519 8.381 0.480 1.757 -0.4402 -0.6331 -0.5766 13805TIP3 H1 6520 8.340 0.452 1.839 -0.8192 -1.5443 -1.0697 13805TIP3 H2 6521 8.387 0.401 1.704 -0.2838 -0.0439 -1.4673 13806TIP3 OH2 6522 1.583 6.855 11.762 -0.2662 0.0180 -0.3169 13806TIP3 H1 6523 1.543 6.768 11.765 -0.0585 -0.0661 0.0564 13806TIP3 H2 6524 1.565 6.886 11.674 -1.1588 -0.0160 -0.1532 13807TIP3 OH2 6525 1.313 5.941 0.080 -0.2547 -0.2085 0.0127 13807TIP3 H1 6526 1.363 6.021 0.066 -0.0947 -0.2646 0.2539 13807TIP3 H2 6527 1.280 5.917 14.227 0.8272 -0.6255 -0.2964 13808TIP3 OH2 6528 0.291 9.788 9.282 -0.1885 -0.2245 0.2005 13808TIP3 H1 6529 0.314 9.710 9.232 -0.0177 -0.8093 1.1686 13808TIP3 H2 6530 0.279 9.856 9.215 1.2552 -0.6643 -0.5578 13809TIP3 OH2 6531 1.599 1.663 13.656 0.3797 -0.4002 -0.0493 13809TIP3 H1 6532 1.612 1.739 13.600 0.1133 0.7950 1.4652 13809TIP3 H2 6533 1.643 1.591 13.610 1.4160 0.8487 -1.0604 13810TIP3 OH2 6534 10.837 11.211 3.450 -0.1297 0.5109 -0.3476 13810TIP3 H1 6535 10.816 11.274 3.519 -0.2184 -0.4530 0.5332 13810TIP3 H2 6536 10.754 11.167 3.432 -0.1262 0.8112 -1.1482 13811TIP3 OH2 6537 9.987 2.698 2.177 -0.2412 -0.2411 -0.4422 13811TIP3 H1 6538 10.077 2.674 2.154 -0.5757 -0.2861 -1.7430 13811TIP3 H2 6539 9.959 2.756 2.107 -0.5867 1.3533 0.9504 13812TIP3 OH2 6540 10.112 6.810 4.128 0.0580 1.0941 -0.1733 13812TIP3 H1 6541 10.191 6.804 4.075 0.8915 2.1149 0.8905 13812TIP3 H2 6542 10.135 6.768 4.211 -2.0693 -2.9298 -1.3731 13813TIP3 OH2 6543 11.090 3.643 1.530 -0.7827 0.0266 -0.1953 13813TIP3 H1 6544 11.061 3.646 1.440 1.3278 -0.5154 -0.9696 13813TIP3 H2 6545 11.116 3.733 1.551 -0.8616 0.0691 -0.2835 13814TIP3 OH2 6546 0.399 3.036 0.108 -0.2982 -0.0004 0.4366 13814TIP3 H1 6547 0.365 2.947 0.120 -1.6980 0.1447 -1.8886 13814TIP3 H2 6548 0.456 3.029 0.031 0.8718 0.8349 1.1961 13815TIP3 OH2 6549 6.378 4.972 12.510 -0.4182 -0.1158 0.0755 13815TIP3 H1 6550 6.337 4.912 12.572 -0.3841 -0.6369 -0.3877 13815TIP3 H2 6551 6.460 4.998 12.551 -0.7059 0.0753 0.5346 13816TIP3 OH2 6552 1.128 3.716 3.030 0.0032 -0.2119 -0.3943 13816TIP3 H1 6553 1.215 3.677 3.038 0.4228 0.7686 0.0056 13816TIP3 H2 6554 1.075 3.672 3.097 -0.4183 -2.3397 -2.0530 13817TIP3 OH2 6555 5.263 1.938 1.567 -0.1080 0.0618 0.1454 13817TIP3 H1 6556 5.239 1.925 1.658 -1.2104 0.5126 -0.0706 13817TIP3 H2 6557 5.205 1.879 1.518 -0.6474 0.9939 -0.3687 13818TIP3 OH2 6558 11.180 7.803 4.457 -0.2755 -0.0155 0.2385 13818TIP3 H1 6559 11.138 7.755 4.386 2.1039 -1.9532 0.0086 13818TIP3 H2 6560 11.158 7.753 4.536 -1.7834 1.3586 0.7342 13819TIP3 OH2 6561 11.252 4.613 5.580 -0.3060 -0.0903 -0.0268 13819TIP3 H1 6562 11.215 4.527 5.562 -1.4718 -0.0452 1.8982 13819TIP3 H2 6563 11.201 4.647 5.653 3.0806 0.2536 2.4295 13820TIP3 OH2 6564 10.045 10.549 4.535 0.7195 0.2998 0.7265 13820TIP3 H1 6565 10.081 10.625 4.489 -1.3839 0.3929 -0.9143 13820TIP3 H2 6566 9.982 10.585 4.597 0.1602 -0.0233 0.3703 13821TIP3 OH2 6567 4.647 10.443 13.498 0.4125 0.1938 -0.3152 13821TIP3 H1 6568 4.676 10.510 13.436 1.3156 2.4586 2.3120 13821TIP3 H2 6569 4.692 10.364 13.471 1.9918 1.4637 -1.6092 13822TIP3 OH2 6570 11.437 10.068 14.226 -0.3243 -0.1091 -0.0630 13822TIP3 H1 6571 11.435 10.161 0.014 -1.4902 -0.4521 1.5136 13822TIP3 H2 6572 11.527 10.051 14.198 0.1788 1.2796 0.6241 13823TIP3 OH2 6573 0.887 8.374 6.112 -0.0295 -0.1785 0.7362 13823TIP3 H1 6574 0.885 8.404 6.021 -0.2153 -0.1578 0.7471 13823TIP3 H2 6575 0.859 8.450 6.163 1.3400 0.2315 0.9220 13824TIP3 OH2 6576 4.989 7.568 4.814 0.0570 0.1243 -0.1901 13824TIP3 H1 6577 4.928 7.636 4.786 1.0828 0.4726 -1.6808 13824TIP3 H2 6578 5.010 7.590 4.905 0.7171 2.0728 -0.7872 13825TIP3 OH2 6579 8.110 2.270 4.796 0.6020 -0.4106 -0.1144 13825TIP3 H1 6580 8.166 2.331 4.843 0.7338 -2.6077 2.8224 13825TIP3 H2 6581 8.022 2.305 4.807 0.9478 0.9195 -1.3006 13826TIP3 OH2 6582 0.395 4.471 0.502 -0.3461 0.6872 -0.3281 13826TIP3 H1 6583 0.477 4.517 0.522 -0.0687 0.5957 -1.2120 13826TIP3 H2 6584 0.399 4.455 0.408 -0.1506 -1.7106 0.0349 13827TIP3 OH2 6585 2.130 5.349 11.156 0.7176 -0.5754 -0.5790 13827TIP3 H1 6586 2.183 5.308 11.225 0.2834 0.8348 0.6345 13827TIP3 H2 6587 2.088 5.424 11.199 -1.4918 -1.0550 -1.7345 13828TIP3 OH2 6588 12.250 9.010 2.219 0.6456 -0.3407 -0.4064 13828TIP3 H1 6589 12.251 8.964 2.303 -0.7978 2.1639 1.1270 13828TIP3 H2 6590 12.196 8.955 2.162 0.2279 -1.2713 0.8399 13829TIP3 OH2 6591 6.127 3.091 10.430 -0.1486 -0.0527 -0.2223 13829TIP3 H1 6592 6.179 3.138 10.495 0.1462 -0.0758 -0.4440 13829TIP3 H2 6593 6.109 3.006 10.471 -1.0854 0.4188 0.3819 13830TIP3 OH2 6594 9.926 4.475 10.264 -0.2985 0.5689 -0.0555 13830TIP3 H1 6595 9.861 4.535 10.225 0.1774 1.2909 0.2403 13830TIP3 H2 6596 9.883 4.389 10.262 -0.5736 0.7019 -1.5007 13831TIP3 OH2 6597 1.072 10.892 13.865 -0.0558 0.2094 -0.2496 13831TIP3 H1 6598 1.061 10.981 13.897 -0.6135 -0.4020 1.3219 13831TIP3 H2 6599 0.992 10.847 13.890 1.5445 -1.6015 2.0631 13832TIP3 OH2 6600 7.797 10.883 10.342 0.4774 0.1126 0.8895 13832TIP3 H1 6601 7.852 10.836 10.280 -1.3033 -0.9330 0.0246 13832TIP3 H2 6602 7.755 10.951 10.289 -0.9714 -0.7146 0.9322 13833TIP3 OH2 6603 7.913 11.245 4.029 0.2147 0.2702 -0.0501 13833TIP3 H1 6604 7.926 11.178 3.962 -3.2801 -0.6736 0.0119 13833TIP3 H2 6605 7.889 11.323 3.979 -2.6807 -0.5096 -0.0495 13834TIP3 OH2 6606 6.786 2.901 11.683 0.1511 0.5102 -0.1349 13834TIP3 H1 6607 6.717 2.835 11.688 0.0866 0.5829 -0.0664 13834TIP3 H2 6608 6.777 2.938 11.595 -0.4180 1.0815 0.1515 13835TIP3 OH2 6609 5.018 9.010 9.557 -0.1024 0.0852 -0.4058 13835TIP3 H1 6610 5.097 8.965 9.589 -1.1768 -0.8828 0.9991 13835TIP3 H2 6611 4.951 8.942 9.556 -0.7657 0.7152 -2.3101 13836TIP3 OH2 6612 10.049 6.378 0.531 0.3263 0.1700 0.4637 13836TIP3 H1 6613 10.144 6.393 0.537 0.9099 -2.3582 -0.7833 13836TIP3 H2 6614 10.042 6.290 0.495 -2.4720 1.7443 -3.5201 13837TIP3 OH2 6615 7.099 7.366 13.546 -0.9245 -0.4252 -0.0254 13837TIP3 H1 6616 7.183 7.397 13.511 -1.3800 2.8415 1.4105 13837TIP3 H2 6617 7.048 7.342 13.469 0.7669 -1.0334 -1.0099 13838TIP3 OH2 6618 9.222 1.742 13.608 -0.2569 -0.4262 0.0720 13838TIP3 H1 6619 9.200 1.651 13.586 1.0380 -0.0635 -3.0935 13838TIP3 H2 6620 9.185 1.753 13.696 -3.2067 -3.0462 -0.6092 13839TIP3 OH2 6621 11.193 0.214 9.518 0.1933 0.9539 0.2713 13839TIP3 H1 6622 11.152 0.192 9.601 0.4228 -0.8499 -0.0436 13839TIP3 H2 6623 11.204 0.130 9.474 -0.4553 1.9050 -1.8475 13840TIP3 OH2 6624 9.239 5.121 10.749 -0.1041 -0.1080 0.1596 13840TIP3 H1 6625 9.333 5.101 10.752 -0.3396 -1.2691 0.7490 13840TIP3 H2 6626 9.234 5.208 10.711 1.2643 0.3047 0.8511 13841TIP3 OH2 6627 8.909 9.443 11.054 -0.2065 -1.1265 -0.1522 13841TIP3 H1 6628 8.995 9.485 11.061 -0.2614 -1.1872 1.1170 13841TIP3 H2 6629 8.892 9.439 10.960 -1.4035 4.1357 -0.4669 13842TIP3 OH2 6630 2.360 0.161 12.132 0.6411 -0.1950 0.2887 13842TIP3 H1 6631 2.405 0.089 12.178 1.6620 -0.8766 -1.6296 13842TIP3 H2 6632 2.308 0.117 12.065 -3.7145 0.5020 2.8176 13843TIP3 OH2 6633 3.330 9.506 3.225 -0.3986 0.4181 -0.2162 13843TIP3 H1 6634 3.291 9.533 3.308 -1.1699 2.3001 -1.1081 13843TIP3 H2 6635 3.371 9.586 3.191 3.8173 -1.2786 0.3336 13844TIP3 OH2 6636 10.593 7.192 12.606 0.2167 -0.2400 0.2534 13844TIP3 H1 6637 10.658 7.212 12.674 1.9102 -0.2038 -1.3007 13844TIP3 H2 6638 10.601 7.097 12.593 2.4203 0.1708 -2.2014 13845TIP3 OH2 6639 2.005 11.836 5.531 -1.0652 0.2750 -0.6774 13845TIP3 H1 6640 2.066 11.880 5.471 -0.1875 2.3975 1.5866 13845TIP3 H2 6641 2.061 11.795 5.597 -1.9449 2.0019 1.2744 13846TIP3 OH2 6642 5.013 2.455 4.409 -0.0559 -0.1889 0.1087 13846TIP3 H1 6643 4.956 2.499 4.472 -1.2496 -0.6739 -0.6135 13846TIP3 H2 6644 5.068 2.398 4.464 -1.3504 -0.9070 0.7075 13847TIP3 OH2 6645 1.124 4.344 12.972 -0.4918 -0.3964 0.2376 13847TIP3 H1 6646 1.053 4.396 12.935 -0.9159 -0.1689 1.3580 13847TIP3 H2 6647 1.089 4.310 13.054 1.2685 1.2736 1.7946 13848TIP3 OH2 6648 4.187 4.015 1.763 -0.4868 0.3984 -0.0458 13848TIP3 H1 6649 4.250 4.056 1.704 -0.2986 -0.4553 -0.4410 13848TIP3 H2 6650 4.212 4.047 1.850 -0.5921 1.4374 -0.3842 13849TIP3 OH2 6651 2.121 8.932 3.109 0.3307 0.0090 -0.0804 13849TIP3 H1 6652 2.063 8.858 3.129 -0.7416 0.5907 -0.9243 13849TIP3 H2 6653 2.067 9.009 3.124 1.0387 0.5892 -0.4409 13850TIP3 OH2 6654 10.320 3.541 12.211 0.3941 -0.5514 0.3376 13850TIP3 H1 6655 10.369 3.598 12.151 1.0739 -1.1718 0.2813 13850TIP3 H2 6656 10.361 3.555 12.296 -1.0269 0.8569 0.8338 13851TIP3 OH2 6657 7.817 10.859 4.889 0.2749 -0.4708 -0.2231 13851TIP3 H1 6658 7.905 10.821 4.886 1.1931 1.3562 1.2311 13851TIP3 H2 6659 7.803 10.897 4.802 1.0747 -0.4860 -0.3627 13852TIP3 OH2 6660 5.565 12.258 2.339 0.0774 1.2202 -0.1236 13852TIP3 H1 6661 5.542 12.201 2.266 -2.4802 1.0089 0.7524 13852TIP3 H2 6662 5.561 12.202 2.416 3.0093 1.3746 0.2642 13853TIP3 OH2 6663 8.468 2.948 12.779 0.3698 -0.2320 0.3919 13853TIP3 H1 6664 8.524 3.009 12.731 -0.3469 -0.2578 -0.4930 13853TIP3 H2 6665 8.379 2.981 12.766 0.0893 -0.7161 1.0120 13854TIP3 OH2 6666 9.135 3.476 10.389 0.1205 0.5558 0.5239 13854TIP3 H1 6667 9.105 3.562 10.421 -1.2103 -0.2977 1.6677 13854TIP3 H2 6668 9.084 3.413 10.439 1.2669 -0.9282 -0.1184 13855TIP3 OH2 6669 5.607 11.074 2.932 0.2553 -0.7103 -0.1919 13855TIP3 H1 6670 5.547 11.051 2.862 -0.5832 -1.3043 0.6950 13855TIP3 H2 6671 5.588 11.166 2.951 1.1353 -0.2618 -1.3364 13856TIP3 OH2 6672 5.724 10.894 1.181 -0.4660 0.2456 -0.6948 13856TIP3 H1 6673 5.679 10.815 1.210 -0.3324 -0.8909 -3.3269 13856TIP3 H2 6674 5.666 10.933 1.116 -0.2486 2.0332 0.1201 13857TIP3 OH2 6675 3.805 4.413 13.291 0.2371 0.0769 0.2187 13857TIP3 H1 6676 3.711 4.400 13.283 0.3603 -0.3087 -0.7287 13857TIP3 H2 6677 3.815 4.469 13.368 -0.6160 -1.6616 1.6707 13858TIP3 OH2 6678 7.998 1.731 12.753 -0.0462 -0.1926 -0.0801 13858TIP3 H1 6679 8.070 1.703 12.810 0.7519 0.5146 -0.7109 13858TIP3 H2 6680 7.959 1.650 12.721 0.0137 -0.5887 0.8348 13859TIP3 OH2 6681 0.294 0.499 4.077 -0.9067 0.5188 0.5283 13859TIP3 H1 6682 0.293 0.516 3.983 0.1347 -0.3167 0.3413 13859TIP3 H2 6683 0.342 0.574 4.114 0.8542 -0.3522 0.0867 13860TIP3 OH2 6684 4.126 3.485 1.302 -0.5467 -0.2331 -0.5837 13860TIP3 H1 6685 4.189 3.455 1.237 -0.0381 0.3330 -0.3589 13860TIP3 H2 6686 4.064 3.412 1.311 -0.4361 -0.4423 -1.4524 13861TIP3 OH2 6687 8.853 9.446 0.547 0.0244 0.2712 -0.1688 13861TIP3 H1 6688 8.870 9.402 0.464 -0.4870 0.6232 -0.4715 13861TIP3 H2 6689 8.830 9.375 0.607 2.7720 -0.2722 0.3704 13862TIP3 OH2 6690 8.810 1.705 11.922 -0.3865 0.4005 -0.0614 13862TIP3 H1 6691 8.863 1.663 11.990 -0.1072 -0.8177 -0.9839 13862TIP3 H2 6692 8.832 1.798 11.928 0.2126 0.2077 0.9972 13863TIP3 OH2 6693 12.153 5.825 8.506 0.2053 -0.6753 -0.3249 13863TIP3 H1 6694 12.153 5.741 8.552 -0.5359 -0.1413 0.7025 13863TIP3 H2 6695 12.098 5.810 8.429 1.5963 -1.6313 -1.1772 13864TIP3 OH2 6696 10.280 3.315 2.794 -0.0389 0.1113 0.2702 13864TIP3 H1 6697 10.375 3.310 2.807 -0.1649 1.4772 2.1381 13864TIP3 H2 6698 10.269 3.371 2.718 0.6305 -0.5185 -0.3160 13865TIP3 OH2 6699 6.370 7.918 11.051 0.0139 0.0441 -0.2070 13865TIP3 H1 6700 6.433 7.990 11.063 0.8499 -0.5245 -1.0823 13865TIP3 H2 6701 6.424 7.840 11.043 -0.8620 -0.6040 0.0596 13866TIP3 OH2 6702 8.783 5.125 10.689 -0.1056 0.0844 0.0145 13866TIP3 H1 6703 8.749 5.039 10.713 1.2978 -0.9589 -1.5559 13866TIP3 H2 6704 8.795 5.122 10.594 1.8758 1.2664 0.1552 13867TIP3 OH2 6705 11.797 8.172 0.171 -0.3012 0.5037 0.1169 13867TIP3 H1 6706 11.764 8.106 0.110 -1.4350 1.4816 -0.3652 13867TIP3 H2 6707 11.733 8.243 0.167 1.4438 2.1535 -0.2440 13868TIP3 OH2 6708 9.805 4.450 0.023 0.0733 0.2651 0.4964 13868TIP3 H1 6709 9.884 4.502 0.005 -0.3201 0.6469 -0.1885 13868TIP3 H2 6710 9.733 4.502 14.219 -0.3496 -0.6921 -0.0788 13869TIP3 OH2 6711 3.534 4.254 2.886 0.1566 -0.6356 0.4189 13869TIP3 H1 6712 3.449 4.258 2.929 0.1373 1.8835 0.2724 13869TIP3 H2 6713 3.515 4.259 2.793 0.3753 -2.8500 0.2056 13870TIP3 OH2 6714 10.990 5.615 13.801 0.1232 0.3123 -0.1383 13870TIP3 H1 6715 10.969 5.698 13.759 -0.8906 0.8304 1.3010 13870TIP3 H2 6716 10.966 5.629 13.893 -0.8693 -1.8498 -0.0235 13871TIP3 OH2 6717 3.347 9.790 5.174 -0.2732 -0.0846 -0.1245 13871TIP3 H1 6718 3.286 9.862 5.192 0.4263 0.6602 -0.6441 13871TIP3 H2 6719 3.325 9.723 5.238 1.6591 2.1028 3.1001 13872TIP3 OH2 6720 0.602 11.911 5.346 -0.3159 -0.0383 0.1951 13872TIP3 H1 6721 0.516 11.937 5.312 -1.3573 1.7687 3.6229 13872TIP3 H2 6722 0.583 11.842 5.409 0.5171 1.0420 1.7158 13873TIP3 OH2 6723 6.665 6.929 11.272 0.0940 -0.3936 -0.4078 13873TIP3 H1 6724 6.581 6.917 11.228 -0.3272 0.4184 0.1574 13873TIP3 H2 6725 6.717 6.981 11.211 0.6049 -1.8223 -1.2436 13874TIP3 OH2 6726 5.876 7.190 11.401 -0.2056 -0.2120 0.3482 13874TIP3 H1 6727 5.905 7.115 11.453 -1.6924 -0.1998 1.2588 13874TIP3 H2 6728 5.940 7.258 11.419 -0.4294 -0.3605 1.8071 13875TIP3 OH2 6729 7.725 2.535 10.588 0.2034 0.6301 -0.2495 13875TIP3 H1 6730 7.637 2.524 10.621 0.4934 -1.6878 -0.0780 13875TIP3 H2 6731 7.718 2.520 10.493 0.6032 -1.1568 -0.0287 13876TIP3 OH2 6732 0.997 3.357 4.175 -0.4638 0.1291 -0.2208 13876TIP3 H1 6733 0.926 3.301 4.208 -1.6394 2.0078 0.6261 13876TIP3 H2 6734 0.974 3.373 4.084 -0.8181 0.2612 -0.1108 13877TIP3 OH2 6735 8.194 3.886 2.556 0.5812 0.0722 0.0647 13877TIP3 H1 6736 8.229 3.807 2.597 1.6331 0.1397 -0.6736 13877TIP3 H2 6737 8.120 3.856 2.504 -0.0944 -0.1677 1.1371 13878TIP3 OH2 6738 1.301 11.901 2.798 -0.2719 0.4447 0.5599 13878TIP3 H1 6739 1.365 11.830 2.794 -0.2553 0.4937 -0.4248 13878TIP3 H2 6740 1.352 11.979 2.776 -0.6658 0.4736 -0.2954 13879TIP3 OH2 6741 2.755 11.436 2.866 -0.2889 -0.6191 -1.0945 13879TIP3 H1 6742 2.841 11.436 2.908 -0.5082 -0.9026 -0.6448 13879TIP3 H2 6743 2.741 11.344 2.843 -1.3870 -0.9396 0.7135 13880TIP3 OH2 6744 5.994 1.615 13.825 -0.1817 -0.0172 0.2658 13880TIP3 H1 6745 5.906 1.597 13.857 0.2228 1.9501 2.7759 13880TIP3 H2 6746 5.982 1.679 13.755 -0.8391 -1.6052 -1.1442 13881TIP3 OH2 6747 5.554 2.252 3.193 -0.3137 0.7028 -0.1722 13881TIP3 H1 6748 5.519 2.328 3.239 -0.3601 0.6156 -0.0601 13881TIP3 H2 6749 5.480 2.193 3.184 -0.1711 0.4673 0.1712 13882TIP3 OH2 6750 1.159 4.794 12.661 -0.2943 0.0378 0.8263 13882TIP3 H1 6751 1.221 4.720 12.667 -1.0586 -0.6684 0.2254 13882TIP3 H2 6752 1.076 4.753 12.638 -0.9812 0.9912 1.5512 13883TIP3 OH2 6753 7.125 1.703 3.685 0.2873 0.0542 0.1768 13883TIP3 H1 6754 7.125 1.796 3.707 0.8443 0.2814 -0.7360 13883TIP3 H2 6755 7.064 1.696 3.612 0.5900 -0.2250 -0.0496 13884TIP3 OH2 6756 3.456 4.537 10.870 -0.5161 -0.2989 0.4649 13884TIP3 H1 6757 3.530 4.597 10.878 -0.4870 -0.3408 0.5137 13884TIP3 H2 6758 3.450 4.519 10.776 -0.2588 -0.5495 0.4936 13885TIP3 OH2 6759 0.710 9.870 11.413 0.5248 0.4715 -0.3614 13885TIP3 H1 6760 0.737 9.831 11.496 0.7372 1.0937 -0.1348 13885TIP3 H2 6761 0.680 9.958 11.437 -1.5383 -0.1099 -0.6107 13886TIP3 OH2 6762 9.998 4.719 13.889 -0.0988 -0.6862 0.2595 13886TIP3 H1 6763 10.039 4.636 13.867 -0.8208 -0.9875 0.0052 13886TIP3 H2 6764 9.907 4.710 13.859 0.4212 1.1381 -2.2249 13887TIP3 OH2 6765 9.972 7.781 3.114 -0.3992 -0.0883 -0.0078 13887TIP3 H1 6766 9.924 7.851 3.160 -0.3790 0.7807 -1.2555 13887TIP3 H2 6767 10.052 7.770 3.166 -0.0086 1.4163 -0.2246 13888TIP3 OH2 6768 8.695 5.492 11.872 -0.7996 0.3539 0.6742 13888TIP3 H1 6769 8.617 5.528 11.828 1.0991 1.0227 -2.4641 13888TIP3 H2 6770 8.669 5.404 11.898 -2.5231 0.4400 -0.5783 13889TIP3 OH2 6771 7.312 1.229 5.620 -0.1362 0.1985 -0.5431 13889TIP3 H1 6772 7.312 1.133 5.620 2.5426 0.1155 -0.7816 13889TIP3 H2 6773 7.273 1.253 5.704 -0.1498 -1.1144 -0.1481 13890TIP3 OH2 6774 6.228 11.540 1.644 0.4463 0.3920 0.4155 13890TIP3 H1 6775 6.315 11.512 1.672 0.0358 0.4456 1.8462 13890TIP3 H2 6776 6.182 11.559 1.726 -1.2910 -0.7711 -0.2273 13891TIP3 OH2 6777 8.080 5.120 2.359 -0.8107 -0.1822 -0.0055 13891TIP3 H1 6778 8.068 5.183 2.288 -2.0512 -0.7190 -0.2986 13891TIP3 H2 6779 8.110 5.040 2.316 1.4553 0.3602 0.4394 13892TIP3 OH2 6780 10.420 0.750 1.240 0.3097 0.8773 -0.4954 13892TIP3 H1 6781 10.381 0.716 1.159 -1.2097 -1.4014 1.0825 13892TIP3 H2 6782 10.359 0.817 1.270 0.8600 1.7047 -1.1809 13893TIP3 OH2 6783 8.189 10.945 1.086 -0.4899 0.1042 0.1986 13893TIP3 H1 6784 8.226 10.902 1.008 -0.5517 -0.6102 0.5533 13893TIP3 H2 6785 8.264 10.961 1.142 -0.3373 1.3113 -0.3143 13894TIP3 OH2 6786 10.042 0.284 11.273 -0.1057 0.4490 0.3895 13894TIP3 H1 6787 10.095 0.207 11.294 -2.7496 -1.1344 1.7518 13894TIP3 H2 6788 9.990 0.257 11.197 -0.4769 1.1607 0.3861 13895TIP3 OH2 6789 2.792 12.153 12.853 -0.4171 0.2919 -0.2412 13895TIP3 H1 6790 2.829 12.117 12.772 1.2268 3.4248 -1.0295 13895TIP3 H2 6791 2.720 12.209 12.824 -0.5634 0.5381 0.5705 13896TIP3 OH2 6792 5.135 5.469 12.499 -0.3821 -0.5823 -0.5020 13896TIP3 H1 6793 5.202 5.533 12.475 -1.2942 -0.2597 -2.4393 13896TIP3 H2 6794 5.097 5.501 12.580 0.2886 0.4594 -0.5929 13897TIP3 OH2 6795 3.825 2.960 13.488 -0.5450 0.1333 0.7131 13897TIP3 H1 6796 3.883 2.976 13.563 -0.4578 -1.4937 1.0162 13897TIP3 H2 6797 3.841 2.869 13.464 -1.5608 0.2408 -0.4444 13898TIP3 OH2 6798 5.644 9.016 13.947 -0.0147 -0.5891 -0.7018 13898TIP3 H1 6799 5.723 8.974 13.911 -1.1379 -3.0857 -0.4981 13898TIP3 H2 6800 5.635 8.976 14.034 -0.5273 1.0401 0.0235 13899TIP3 OH2 6801 10.661 4.062 13.062 -0.2238 -0.1120 0.0853 13899TIP3 H1 6802 10.705 3.977 13.072 1.3237 0.5447 -0.9080 13899TIP3 H2 6803 10.699 4.116 13.131 -1.2574 -0.2091 0.7575 13900TIP3 OH2 6804 8.637 4.167 3.334 0.9366 -0.8354 -0.2526 13900TIP3 H1 6805 8.653 4.197 3.244 0.7208 -0.7523 -0.2648 13900TIP3 H2 6806 8.544 4.186 3.349 1.5205 1.4951 0.8707 13901TIP3 OH2 6807 1.562 6.562 11.457 0.3470 -0.2118 0.0668 13901TIP3 H1 6808 1.591 6.480 11.416 1.2318 -0.5241 1.2642 13901TIP3 H2 6809 1.638 6.592 11.507 0.4923 2.0579 -1.3883 13902TIP3 OH2 6810 3.922 10.223 0.020 -0.5019 -0.1267 -0.4957 13902TIP3 H1 6811 3.860 10.207 14.182 -0.6292 4.4298 -1.7148 13902TIP3 H2 6812 4.007 10.198 14.218 -0.9895 -1.4747 -0.7647 13903TIP3 OH2 6813 0.811 5.227 10.268 0.1180 0.3578 -0.2656 13903TIP3 H1 6814 0.851 5.176 10.338 -1.5710 -0.5604 0.0886 13903TIP3 H2 6815 0.791 5.312 10.309 -0.0849 0.1242 0.1333 13904TIP3 OH2 6816 10.040 5.924 14.213 0.2065 0.3512 -0.0199 13904TIP3 H1 6817 10.057 5.887 0.066 0.8115 2.1555 0.6753 13904TIP3 H2 6818 9.946 5.912 14.199 -0.1552 1.2306 1.4927 13905TIP3 OH2 6819 7.585 8.297 0.330 -0.4850 -0.1475 -0.3963 13905TIP3 H1 6820 7.614 8.236 0.262 0.0443 -0.8221 0.4045 13905TIP3 H2 6821 7.634 8.378 0.313 -0.3520 -0.3154 -0.8132 13906TIP3 OH2 6822 9.886 0.523 4.526 -0.2065 -0.1252 0.5189 13906TIP3 H1 6823 9.968 0.552 4.486 -1.0891 -0.6359 -1.8116 13906TIP3 H2 6824 9.848 0.462 4.463 -2.4504 0.1716 1.4812 13907TIP3 OH2 6825 7.788 4.888 9.794 -0.9082 -0.7376 -0.3470 13907TIP3 H1 6826 7.766 4.795 9.792 -2.5069 -0.4793 1.8872 13907TIP3 H2 6827 7.711 4.931 9.757 -0.8977 -0.2208 0.2217 13908TIP3 OH2 6828 8.427 1.427 13.740 -0.4522 0.3731 -0.3769 13908TIP3 H1 6829 8.437 1.498 13.804 -0.1093 -0.1974 0.2107 13908TIP3 H2 6830 8.479 1.455 13.665 -0.7709 1.0027 -0.3692 13909TIP3 OH2 6831 1.709 3.280 3.438 -0.1487 0.0669 -0.0079 13909TIP3 H1 6832 1.727 3.266 3.345 -0.1183 -0.3289 0.0524 13909TIP3 H2 6833 1.687 3.372 3.445 -3.1078 -0.4840 -0.8905 13910TIP3 OH2 6834 0.021 6.746 13.770 -0.3603 0.4442 0.0335 13910TIP3 H1 6835 12.246 6.728 13.857 -2.1190 -0.7885 -0.9097 13910TIP3 H2 6836 12.243 6.680 13.713 1.7256 0.4315 -1.5018 13911TIP3 OH2 6837 10.707 3.271 13.877 -0.3903 -0.3584 0.1242 13911TIP3 H1 6838 10.711 3.274 13.973 1.0929 -0.8334 0.0937 13911TIP3 H2 6839 10.786 3.224 13.851 0.2123 1.3751 -1.4150 13912TIP3 OH2 6840 7.023 4.787 13.556 -0.0879 0.0770 0.3035 13912TIP3 H1 6841 7.102 4.733 13.551 2.4755 3.5730 -0.6107 13912TIP3 H2 6842 6.988 4.786 13.467 -0.4854 -0.5862 0.4576 13913TIP3 OH2 6843 1.026 12.021 1.175 0.2844 -0.6173 0.6339 13913TIP3 H1 6844 0.979 12.080 1.234 0.4776 0.4366 -0.2289 13913TIP3 H2 6845 0.996 11.933 1.200 -0.6446 -0.1047 1.3980 13914TIP3 OH2 6846 5.143 1.491 13.824 -0.7458 -0.0584 -0.1402 13914TIP3 H1 6847 5.149 1.577 13.783 1.0993 -0.3340 -0.5096 13914TIP3 H2 6848 5.220 1.485 13.880 0.1688 -2.1260 -1.4860 13915TIP3 OH2 6849 9.616 10.383 12.636 0.3980 -0.0880 0.2128 13915TIP3 H1 6850 9.585 10.382 12.727 -0.0216 -2.5194 0.0965 13915TIP3 H2 6851 9.691 10.324 12.635 1.1991 0.9006 -0.8049 13916TIP3 OH2 6852 0.342 5.515 3.193 -0.5313 -0.8748 0.1866 13916TIP3 H1 6853 0.409 5.534 3.127 -0.5549 1.3551 0.7081 13916TIP3 H2 6854 0.317 5.425 3.177 0.1356 -0.6975 -2.2455 13917TIP3 OH2 6855 4.581 7.565 11.054 0.0835 -0.3639 0.0746 13917TIP3 H1 6856 4.550 7.477 11.030 -0.3326 0.0502 -0.9594 13917TIP3 H2 6857 4.642 7.550 11.126 0.5438 -1.5721 -0.5376 13918TIP3 OH2 6858 10.422 2.774 2.782 -0.3960 0.6293 0.3512 13918TIP3 H1 6859 10.406 2.842 2.848 3.4763 1.4601 0.6802 13918TIP3 H2 6860 10.486 2.716 2.823 0.5838 0.0083 -1.9379 13919TIP3 OH2 6861 1.638 5.049 14.044 0.7497 0.2028 0.2325 13919TIP3 H1 6862 1.671 5.134 14.015 1.6073 -0.5517 -1.1241 13919TIP3 H2 6863 1.662 4.989 13.973 -0.2476 -1.0877 0.9484 13920TIP3 OH2 6864 10.947 6.700 12.297 0.1383 0.1619 -0.2393 13920TIP3 H1 6865 10.866 6.654 12.318 0.3629 -0.4013 -0.6080 13920TIP3 H2 6866 10.917 6.784 12.260 -0.2671 0.1444 0.0340 13921TIP3 OH2 6867 6.214 2.780 13.172 -0.0196 -0.0226 0.0237 13921TIP3 H1 6868 6.291 2.729 13.197 -0.0176 0.2731 0.6364 13921TIP3 H2 6869 6.198 2.755 13.081 0.6552 -0.2629 -0.0389 13922TIP3 OH2 6870 0.706 5.427 11.208 0.0783 -0.5733 0.0101 13922TIP3 H1 6871 0.677 5.345 11.167 -1.1713 -0.3396 0.4035 13922TIP3 H2 6872 0.724 5.485 11.134 -2.0572 -0.1941 -0.2533 13923TIP3 OH2 6873 8.046 8.142 11.013 0.1228 0.0774 -0.0170 13923TIP3 H1 6874 8.137 8.172 11.005 -0.0041 0.1197 -1.4553 13923TIP3 H2 6875 7.997 8.223 11.029 0.3423 0.0385 0.9073 13924TIP3 OH2 6876 8.376 5.704 12.767 0.1125 0.4383 0.2716 13924TIP3 H1 6877 8.410 5.664 12.847 -0.3019 1.4125 0.9707 13924TIP3 H2 6878 8.409 5.794 12.770 1.9609 -0.1082 -1.8211 13925TIP3 OH2 6879 3.993 11.762 10.642 -0.2606 -0.3355 -0.5570 13925TIP3 H1 6880 3.962 11.682 10.599 0.3911 -0.5888 -0.5622 13925TIP3 H2 6881 4.010 11.823 10.570 -1.9904 0.2807 -0.4948 13926TIP3 OH2 6882 10.621 1.178 4.333 0.2596 0.0785 0.5003 13926TIP3 H1 6883 10.583 1.258 4.297 -1.1404 -0.0525 1.6288 13926TIP3 H2 6884 10.716 1.190 4.323 0.0184 1.2292 -0.6612 13927TIP3 OH2 6885 0.391 6.096 1.140 -0.0958 -0.6903 -1.0012 13927TIP3 H1 6886 0.461 6.035 1.118 1.3938 0.4917 0.3015 13927TIP3 H2 6887 0.403 6.169 1.079 2.3655 1.3355 1.6528 13928TIP3 OH2 6888 0.374 0.440 4.979 0.0025 0.0520 0.0394 13928TIP3 H1 6889 0.459 0.473 5.008 0.2877 0.4026 -1.1135 13928TIP3 H2 6890 0.350 0.374 5.043 1.4955 -0.5751 -0.0174 13929TIP3 OH2 6891 0.029 11.660 14.004 -0.3028 -0.1251 0.6869 13929TIP3 H1 6892 0.101 11.704 13.959 -1.2745 2.6440 1.6155 13929TIP3 H2 6893 12.224 11.646 13.936 -0.2679 0.6009 0.4902 13930TIP3 OH2 6894 12.227 6.230 9.308 0.0623 0.5845 0.8615 13930TIP3 H1 6895 12.211 6.136 9.314 2.3331 0.1958 1.9549 13930TIP3 H2 6896 12.246 6.246 9.216 -1.2846 0.1860 0.4917 13931TIP3 OH2 6897 2.992 9.435 0.204 -0.2520 -0.3713 -0.1102 13931TIP3 H1 6898 3.048 9.391 0.268 1.7801 0.5509 -1.1702 13931TIP3 H2 6899 2.989 9.375 0.130 -2.6414 -1.4579 0.7310 13932TIP3 OH2 6900 2.145 11.926 11.158 -0.1675 0.2882 -0.1462 13932TIP3 H1 6901 2.239 11.936 11.143 0.0167 -1.3830 -0.3132 13932TIP3 H2 6902 2.137 11.849 11.215 -1.4838 -0.4822 -1.2826 13933TIP3 OH2 6903 9.459 1.351 11.332 0.4273 0.5147 -0.2523 13933TIP3 H1 6904 9.481 1.317 11.245 -0.0425 -2.4987 0.7079 13933TIP3 H2 6905 9.363 1.349 11.335 0.3696 -3.3814 1.5921 13934TIP3 OH2 6906 9.440 10.913 1.559 0.1925 0.1193 0.2174 13934TIP3 H1 6907 9.471 10.855 1.629 -0.3181 0.4556 0.7192 13934TIP3 H2 6908 9.346 10.896 1.552 0.2845 -0.1332 -0.6003 13935TIP3 OH2 6909 10.474 6.966 8.901 -0.2074 -0.1656 -0.3753 13935TIP3 H1 6910 10.487 6.885 8.949 -0.9574 0.1060 0.3072 13935TIP3 H2 6911 10.419 6.942 8.827 -1.0448 -0.1494 0.2369 13936TIP3 OH2 6912 9.615 7.777 14.124 -0.4596 0.6819 -0.2093 13936TIP3 H1 6913 9.560 7.800 14.049 -1.0962 1.5772 0.5226 13936TIP3 H2 6914 9.567 7.708 14.169 0.0987 -0.1191 -0.8128 13937TIP3 OH2 6915 10.069 6.727 4.376 0.1827 0.0083 -0.0190 13937TIP3 H1 6916 10.012 6.662 4.335 -0.7052 -0.4764 1.8814 13937TIP3 H2 6917 10.139 6.675 4.416 0.3172 0.3557 0.1975 13938TIP3 OH2 6918 8.604 11.777 11.931 0.2996 0.0346 0.5995 13938TIP3 H1 6919 8.547 11.715 11.976 1.2244 -1.6553 -0.4766 13938TIP3 H2 6920 8.623 11.736 11.847 3.1946 0.4701 0.9595 13939TIP3 OH2 6921 6.852 7.424 2.753 0.4257 0.1907 0.1360 13939TIP3 H1 6922 6.808 7.507 2.735 -2.6214 -0.8307 2.1392 13939TIP3 H2 6923 6.871 7.427 2.847 -0.5477 -1.6738 0.4284 13940TIP3 OH2 6924 8.023 10.378 11.554 -0.0978 0.5729 0.6054 13940TIP3 H1 6925 8.017 10.364 11.649 0.0429 -0.5171 0.4621 13940TIP3 H2 6926 8.101 10.433 11.543 0.4574 -0.1082 1.0496 13941TIP3 OH2 6927 6.624 11.368 4.079 0.0343 -0.5181 -0.1229 13941TIP3 H1 6928 6.657 11.279 4.083 0.4342 -0.3555 0.3631 13941TIP3 H2 6929 6.610 11.393 4.171 0.9028 0.2652 -0.1864 13942TIP3 OH2 6930 6.310 9.060 11.023 0.4514 0.0248 -0.0036 13942TIP3 H1 6931 6.322 9.075 11.117 0.2459 -0.2668 0.0698 13942TIP3 H2 6932 6.352 9.136 10.982 -1.1026 1.1345 0.3827 13943TIP3 OH2 6933 10.179 7.187 0.775 0.3144 -0.1942 0.2521 13943TIP3 H1 6934 10.124 7.171 0.852 -0.8827 -2.4339 -0.9725 13943TIP3 H2 6935 10.157 7.117 0.714 1.2978 1.4247 -2.1307 13944TIP3 OH2 6936 1.712 6.517 1.260 -0.0571 -0.0204 -0.2707 13944TIP3 H1 6937 1.661 6.446 1.299 -0.3444 -0.0753 -0.7469 13944TIP3 H2 6938 1.744 6.482 1.177 -1.4233 0.8834 -1.2202 13945TIP3 OH2 6939 6.325 1.777 1.300 0.2525 -0.0069 0.1409 13945TIP3 H1 6940 6.307 1.849 1.359 1.8953 -0.7245 1.6115 13945TIP3 H2 6941 6.239 1.747 1.270 -0.6237 0.4528 2.0986 13946TIP3 OH2 6942 4.375 8.792 11.548 0.5793 -0.6442 -0.0178 13946TIP3 H1 6943 4.406 8.874 11.508 0.7793 -1.1941 -1.0362 13946TIP3 H2 6944 4.451 8.734 11.545 0.3074 -1.0184 0.2691 13947TIP3 OH2 6945 2.262 2.603 11.547 0.3135 -0.2168 -0.2423 13947TIP3 H1 6946 2.281 2.620 11.639 0.7780 0.3908 -0.4391 13947TIP3 H2 6947 2.338 2.639 11.500 -0.9909 1.7138 -1.0208 13948TIP3 OH2 6948 1.484 2.356 5.087 -0.4567 -0.2783 -0.5178 13948TIP3 H1 6949 1.572 2.374 5.055 -0.2929 1.2095 0.6350 13948TIP3 H2 6950 1.484 2.262 5.105 1.2998 -0.1300 0.5515 13949TIP3 OH2 6951 5.016 2.830 0.762 0.6112 -0.2858 0.1502 13949TIP3 H1 6952 5.101 2.793 0.785 0.6502 -1.0582 -1.1439 13949TIP3 H2 6953 4.954 2.760 0.778 0.2032 0.2431 0.9921 13950TIP3 OH2 6954 3.085 8.824 2.594 1.1075 0.6161 -0.2827 13950TIP3 H1 6955 3.066 8.796 2.504 2.9871 -1.1649 -0.1897 13950TIP3 H2 6956 3.077 8.920 2.591 -1.4303 0.4515 -1.6744 13951TIP3 OH2 6957 7.224 5.033 1.288 -0.9615 -0.4181 0.3869 13951TIP3 H1 6958 7.228 5.060 1.379 3.5061 1.0967 -0.0438 13951TIP3 H2 6959 7.266 4.947 1.287 -0.2308 -0.0648 -0.2946 13952TIP3 OH2 6960 10.245 3.389 11.430 0.2198 0.3834 0.1583 13952TIP3 H1 6961 10.252 3.325 11.501 0.3810 -0.7726 -0.8731 13952TIP3 H2 6962 10.158 3.374 11.393 -0.7601 2.4751 1.4693 13953TIP3 OH2 6963 4.718 1.463 12.308 -0.4157 0.1631 0.3804 13953TIP3 H1 6964 4.659 1.391 12.287 -0.4852 0.4316 -0.3556 13953TIP3 H2 6965 4.759 1.437 12.390 1.8669 -2.1569 -1.3605 13954TIP3 OH2 6966 5.007 7.118 1.316 -0.1660 0.3643 -0.3147 13954TIP3 H1 6967 4.948 7.071 1.257 -0.6738 0.9228 -0.2572 13954TIP3 H2 6968 5.074 7.053 1.339 0.2364 0.2094 -1.7575 13955TIP3 OH2 6969 4.019 9.450 11.866 0.4239 -0.3404 0.4779 13955TIP3 H1 6970 4.112 9.445 11.842 0.4979 1.1215 0.3570 13955TIP3 H2 6971 4.016 9.422 11.957 0.9553 -0.6347 0.4074 13956TIP3 OH2 6972 4.965 0.973 1.790 -0.0534 0.7490 1.0537 13956TIP3 H1 6973 5.034 1.026 1.829 0.9003 -0.1153 0.6110 13956TIP3 H2 6974 4.964 0.892 1.841 0.0486 0.2995 0.3697 13957TIP3 OH2 6975 2.469 1.737 13.477 -0.1762 0.2161 0.1900 13957TIP3 H1 6976 2.471 1.769 13.387 -0.9148 -1.2989 -0.4126 13957TIP3 H2 6977 2.377 1.715 13.492 -0.1460 0.8929 1.4957 13958TIP3 OH2 6978 8.347 8.442 0.109 0.5561 0.5710 0.3505 13958TIP3 H1 6979 8.379 8.376 0.170 0.4049 0.8360 0.7230 13958TIP3 H2 6980 8.423 8.497 0.091 0.1755 1.6616 1.8321 13959TIP3 OH2 6981 12.078 8.191 1.267 0.1870 0.7366 0.1781 13959TIP3 H1 6982 12.126 8.273 1.254 1.7398 -0.1286 0.1731 13959TIP3 H2 6983 12.123 8.149 1.340 -0.3613 -0.2723 -0.0581 13960TIP3 OH2 6984 8.625 10.610 1.961 0.3411 -0.0253 -0.5475 13960TIP3 H1 6985 8.634 10.656 1.878 -0.1520 1.6614 0.2956 13960TIP3 H2 6986 8.534 10.624 1.987 -0.3952 -3.0720 -1.1131 13961TIP3 OH2 6987 4.856 6.927 2.447 0.0155 -0.2737 0.6277 13961TIP3 H1 6988 4.799 7.004 2.448 -0.1419 -0.3870 1.5424 13961TIP3 H2 6989 4.939 6.959 2.411 -0.7865 -0.2501 -1.3006 13962TIP3 OH2 6990 8.277 3.667 2.139 0.5263 -0.4630 -0.5731 13962TIP3 H1 6991 8.286 3.618 2.057 -0.0771 1.4808 -1.8847 13962TIP3 H2 6992 8.183 3.679 2.149 0.6214 -0.3271 0.2156 13963TIP3 OH2 6993 8.851 5.452 11.561 -0.0251 0.2413 -0.4797 13963TIP3 H1 6994 8.783 5.423 11.501 -0.1482 -0.7165 0.0936 13963TIP3 H2 6995 8.804 5.468 11.644 0.3514 0.1256 -0.2420 13964TIP3 OH2 6996 5.622 5.742 9.839 -0.7967 0.2008 -0.2249 13964TIP3 H1 6997 5.675 5.667 9.814 -0.5511 0.7543 -1.4372 13964TIP3 H2 6998 5.684 5.803 9.879 -0.5646 0.7140 -1.3499 13965TIP3 OH2 6999 0.370 0.649 3.265 -0.3586 0.5120 0.2450 13965TIP3 H1 7000 0.456 0.654 3.224 0.0718 0.5986 1.1378 13965TIP3 H2 7001 0.309 0.675 3.196 0.2789 -0.0526 -0.5495 13966TIP3 OH2 7002 6.145 5.647 12.525 0.6497 -0.1794 -0.0833 13966TIP3 H1 7003 6.167 5.612 12.611 1.1353 -0.0339 -0.1454 13966TIP3 H2 7004 6.230 5.659 12.482 0.5955 2.2647 0.3952 13967TIP3 OH2 7005 5.469 1.554 10.829 -0.1932 0.0788 -0.5259 13967TIP3 H1 7006 5.460 1.478 10.771 -2.4963 0.1324 -0.2971 13967TIP3 H2 7007 5.535 1.526 10.893 1.5954 -0.3870 -2.4539 13968TIP3 OH2 7008 8.225 11.135 10.808 0.1639 0.0374 0.3137 13968TIP3 H1 7009 8.265 11.160 10.724 -0.5404 -0.1226 -0.0794 13968TIP3 H2 7010 8.242 11.209 10.866 1.4807 -0.2432 0.3147 13969TIP3 OH2 7011 9.216 9.856 13.270 0.2830 0.2121 0.1874 13969TIP3 H1 7012 9.233 9.927 13.331 -2.6116 0.1452 1.2259 13969TIP3 H2 7013 9.212 9.777 13.325 -2.3010 0.1457 0.0244 13970TIP3 OH2 7014 4.648 9.597 11.655 0.1122 0.6621 0.0738 13970TIP3 H1 7015 4.627 9.689 11.671 2.1317 0.7881 2.6468 13970TIP3 H2 7016 4.598 9.550 11.721 -1.4570 -0.2469 -1.6697 13971TIP3 OH2 7017 9.213 4.004 10.951 0.3021 -0.1249 -0.1863 13971TIP3 H1 7018 9.143 3.940 10.953 -0.6082 0.8546 0.2458 13971TIP3 H2 7019 9.253 3.999 11.038 -1.8887 2.1162 1.0672 13972TIP3 OH2 7020 11.468 9.214 0.383 -0.1072 0.5589 0.3079 13972TIP3 H1 7021 11.561 9.202 0.400 0.0954 0.8743 -0.5418 13972TIP3 H2 7022 11.453 9.308 0.396 -0.4593 0.4065 1.1055 13973TIP3 OH2 7023 0.209 1.471 12.637 0.5338 0.4322 -0.7664 13973TIP3 H1 7024 0.181 1.391 12.592 -0.8974 -0.4471 1.5506 13973TIP3 H2 7025 0.175 1.542 12.583 -3.1289 -0.5789 -0.0641 13974TIP3 OH2 7026 6.454 8.023 10.715 -0.4404 -0.0489 0.8602 13974TIP3 H1 7027 6.426 8.113 10.733 0.1537 -0.1878 2.7128 13974TIP3 H2 7028 6.373 7.977 10.692 -0.9545 0.6607 1.1972 13975TIP3 OH2 7029 4.601 2.124 2.589 0.0304 0.0038 1.0384 13975TIP3 H1 7030 4.691 2.144 2.615 0.3683 -1.2828 0.8998 13975TIP3 H2 7031 4.610 2.059 2.519 -1.0416 -1.3362 2.1064 13976TIP3 OH2 7032 9.173 3.067 9.908 0.1987 0.9921 -0.1075 13976TIP3 H1 7033 9.204 2.990 9.956 -0.3913 2.0399 2.1025 13976TIP3 H2 7034 9.082 3.079 9.937 -0.1595 1.7701 -1.4370 13977TIP3 OH2 7035 7.508 11.057 5.382 -0.4009 -0.1256 -0.4195 13977TIP3 H1 7036 7.562 10.987 5.419 -0.6485 -0.3681 -0.5119 13977TIP3 H2 7037 7.555 11.137 5.402 0.5895 -0.4148 -1.5134 13978TIP3 OH2 7038 6.343 7.530 10.056 0.3223 -0.3858 0.2811 13978TIP3 H1 7039 6.376 7.619 10.070 -1.8743 0.3834 1.1297 13978TIP3 H2 7040 6.355 7.487 10.140 0.8699 -0.7236 0.0344 13979TIP3 OH2 7041 6.046 1.060 2.632 0.4414 -0.1337 -0.5545 13979TIP3 H1 7042 5.972 1.046 2.573 -0.4817 0.9442 0.3194 13979TIP3 H2 7043 6.116 1.091 2.575 -0.4963 1.0924 -1.0776 13980TIP3 OH2 7044 6.764 10.624 13.392 -0.1747 0.1861 -0.0275 13980TIP3 H1 7045 6.669 10.621 13.406 -0.2924 1.8814 -0.2781 13980TIP3 H2 7046 6.799 10.657 13.475 0.0979 0.4906 -0.2639 13981TIP3 OH2 7047 4.108 1.214 2.198 -0.1089 -0.0083 -0.1241 13981TIP3 H1 7048 4.156 1.141 2.158 -0.7550 -0.2627 -0.4639 13981TIP3 H2 7049 4.176 1.274 2.229 0.5128 -1.7593 2.1115 13982TIP3 OH2 7050 2.765 11.822 12.546 0.1228 0.2365 0.6909 13982TIP3 H1 7051 2.758 11.887 12.476 2.0298 -0.8149 -0.5637 13982TIP3 H2 7052 2.828 11.858 12.607 1.9803 -0.7527 -0.5245 13983TIP3 OH2 7053 5.593 9.608 4.066 -0.2711 0.0037 0.3764 13983TIP3 H1 7054 5.553 9.526 4.039 0.0047 0.2261 -0.7724 13983TIP3 H2 7055 5.527 9.675 4.044 0.2204 0.2512 -0.3909 13984TIP3 OH2 7056 3.698 12.135 1.714 -0.1002 -0.0396 0.2989 13984TIP3 H1 7057 3.680 12.187 1.792 -1.9962 -0.1656 -0.0044 13984TIP3 H2 7058 3.629 12.160 1.653 -1.4646 -3.2549 0.3365 13985TIP3 OH2 7059 4.585 7.069 1.365 0.0280 -0.4881 -0.1724 13985TIP3 H1 7060 4.554 7.003 1.426 -0.2634 -1.4945 -1.3787 13985TIP3 H2 7061 4.671 7.094 1.398 0.7953 -2.5628 -0.5251 13986TIP3 OH2 7062 7.201 0.734 9.333 -0.3816 -0.3616 -0.0341 13986TIP3 H1 7063 7.277 0.751 9.277 -0.6257 0.6153 -0.0900 13986TIP3 H2 7064 7.127 0.728 9.272 -1.0830 3.2553 0.2515 13987TIP3 OH2 7065 0.059 6.250 13.012 -0.5005 -0.0273 0.0001 13987TIP3 H1 7066 0.001 6.229 13.085 -1.0052 -1.5821 -0.7875 13987TIP3 H2 7067 0.112 6.171 13.000 -0.4001 0.2047 -1.2543 13988TIP3 OH2 7068 7.160 10.429 13.244 -0.4860 0.5117 0.2461 13988TIP3 H1 7069 7.101 10.427 13.320 0.3630 2.4245 1.0110 13988TIP3 H2 7070 7.186 10.521 13.236 1.5056 -0.0876 -0.7685 13989TIP3 OH2 7071 6.519 12.074 0.108 -0.0281 0.4770 -0.6853 13989TIP3 H1 7072 6.532 11.980 0.097 1.1299 0.5656 -0.1641 13989TIP3 H2 7073 6.545 12.112 0.025 0.6391 0.4276 -0.5050 13990TIP3 OH2 7074 5.259 11.629 13.180 -0.1418 0.1729 0.5530 13990TIP3 H1 7075 5.308 11.581 13.114 -2.8870 -1.3523 -0.5677 13990TIP3 H2 7076 5.276 11.582 13.262 -0.1257 -0.6515 0.0901 13991TIP3 OH2 7077 10.441 9.940 10.146 -0.5256 -0.1350 -0.3004 13991TIP3 H1 7078 10.454 10.016 10.089 0.0236 -0.7335 -0.9970 13991TIP3 H2 7079 10.530 9.909 10.167 -0.7172 0.0677 0.8859 13992TIP3 OH2 7080 9.030 1.654 2.977 -0.2399 -0.0192 -0.0737 13992TIP3 H1 7081 8.959 1.623 2.920 0.6931 1.5508 -2.2468 13992TIP3 H2 7082 8.987 1.714 3.038 -0.9878 -0.1028 -0.4980 13993TIP3 OH2 7083 6.267 2.452 10.989 0.2766 0.0360 -0.3207 13993TIP3 H1 7084 6.293 2.361 10.982 -0.7821 -0.2393 -0.8783 13993TIP3 H2 7085 6.235 2.462 11.079 -1.4896 -0.6821 -0.8285 13994TIP3 OH2 7086 7.269 5.129 9.646 -0.7734 0.0330 0.7488 13994TIP3 H1 7087 7.303 5.094 9.564 -0.2640 -0.2743 1.0830 13994TIP3 H2 7088 7.337 5.189 9.676 -0.4902 -0.6242 1.4521 13995TIP3 OH2 7089 11.882 10.405 2.755 0.4816 0.3018 -0.0970 13995TIP3 H1 7090 11.858 10.333 2.696 0.7150 0.5277 -0.4705 13995TIP3 H2 7091 11.969 10.383 2.787 0.2601 0.0633 0.3494 13996TIP3 OH2 7092 0.852 8.065 9.601 -0.8595 -0.2963 0.7871 13996TIP3 H1 7093 0.945 8.067 9.580 -1.1734 1.1551 -0.7158 13996TIP3 H2 7094 0.825 8.157 9.596 -2.0443 -0.4666 2.9158 13997TIP3 OH2 7095 5.933 1.935 1.760 0.0238 -0.3453 0.3854 13997TIP3 H1 7096 5.838 1.948 1.761 0.2784 2.1247 -0.6271 13997TIP3 H2 7097 5.965 1.980 1.838 0.4100 -0.8162 0.5070 13998TIP3 OH2 7098 9.074 2.441 1.126 -0.2111 0.2864 0.0850 13998TIP3 H1 7099 9.001 2.390 1.161 0.4274 0.2598 1.4260 13998TIP3 H2 7100 9.042 2.531 1.126 0.2288 0.4758 2.0594 13999TIP3 OH2 7101 5.578 10.163 1.863 -0.4973 0.1052 -0.2317 13999TIP3 H1 7102 5.487 10.178 1.888 -0.9354 -1.1878 -0.9296 13999TIP3 H2 7103 5.629 10.180 1.942 -1.2209 1.8658 -0.1097 14000TIP3 OH2 7104 8.174 10.653 14.155 -0.1780 0.1759 0.0045 14000TIP3 H1 7105 8.249 10.711 14.139 -0.3810 0.3167 -0.4302 14000TIP3 H2 7106 8.129 10.647 14.071 -0.4687 -0.1800 0.1810 14001TIP3 OH2 7107 5.302 8.437 1.125 0.5766 0.2534 0.0504 14001TIP3 H1 7108 5.369 8.478 1.071 0.1422 -0.6596 -1.2225 14001TIP3 H2 7109 5.303 8.345 1.100 -1.2672 0.2472 -0.1623 14002TIP3 OH2 7110 5.734 10.713 0.395 -0.0512 0.4394 0.3339 14002TIP3 H1 7111 5.688 10.797 0.393 2.2860 1.7997 0.1158 14002TIP3 H2 7112 5.754 10.698 0.488 -0.0598 0.3487 0.3219 14003TIP3 OH2 7113 4.629 4.016 3.288 0.2852 1.1852 -0.0723 14003TIP3 H1 7114 4.635 4.036 3.195 -1.7119 -0.1301 -0.5295 14003TIP3 H2 7115 4.695 3.948 3.302 -1.6783 -1.1144 -1.3432 14004TIP3 OH2 7116 0.675 4.142 13.873 0.4446 0.5106 -0.0567 14004TIP3 H1 7117 0.659 4.073 13.938 1.7825 -1.2983 -1.5452 14004TIP3 H2 7118 0.590 4.185 13.862 -0.4885 -1.0147 0.8018 14005TIP3 OH2 7119 8.664 2.928 0.592 0.4078 1.1427 -0.0425 14005TIP3 H1 7120 8.634 2.897 0.506 -1.6171 0.5448 0.8291 14005TIP3 H2 7121 8.682 3.021 0.578 -3.2824 1.9601 -0.4254 14006TIP3 OH2 7122 2.634 4.134 3.970 -0.4732 0.3942 -0.5402 14006TIP3 H1 7123 2.668 4.045 3.959 -2.3322 -0.1951 -2.0429 14006TIP3 H2 7124 2.642 4.174 3.884 -0.2754 1.4630 -0.0372 14007TIP3 OH2 7125 9.911 3.981 4.719 0.1849 -0.8664 0.1824 14007TIP3 H1 7126 9.896 4.011 4.808 1.7958 -0.7013 0.4276 14007TIP3 H2 7127 9.856 4.038 4.664 2.2069 1.8148 0.7292 14008TIP3 OH2 7128 3.685 10.683 14.035 -0.9140 -0.3449 -0.3544 14008TIP3 H1 7129 3.732 10.599 14.040 -2.3761 -1.3329 -1.8975 14008TIP3 H2 7130 3.686 10.716 14.124 -1.1997 -2.5618 0.5451 14009TIP3 OH2 7131 6.725 5.906 11.018 -0.0352 0.3805 0.1215 14009TIP3 H1 7132 6.712 6.001 11.010 -1.6244 0.0821 -1.4938 14009TIP3 H2 7133 6.818 5.896 11.036 -0.2338 2.3534 3.1402 14010TIP3 OH2 7134 3.557 2.038 11.658 -0.0204 -0.3419 0.7780 14010TIP3 H1 7135 3.631 1.997 11.703 -0.5647 -0.1488 1.8591 14010TIP3 H2 7136 3.504 1.964 11.627 0.9831 -0.4996 -0.6607 14011TIP3 OH2 7137 3.576 10.876 13.034 -0.2302 0.4289 0.0008 14011TIP3 H1 7138 3.594 10.820 13.110 -0.7929 -0.0303 -0.2040 14011TIP3 H2 7139 3.663 10.897 13.000 0.1143 1.8724 1.6450 14012TIP3 OH2 7140 9.094 10.735 12.079 0.7090 -0.0616 0.0837 14012TIP3 H1 7141 9.183 10.706 12.095 0.5581 -0.6312 -0.0998 14012TIP3 H2 7142 9.074 10.792 12.154 0.5451 -1.4958 1.1765 14013TIP3 OH2 7143 2.228 2.125 1.165 -0.4766 -0.5847 0.3155 14013TIP3 H1 7144 2.316 2.090 1.179 -0.5526 -0.8218 0.2037 14013TIP3 H2 7145 2.192 2.071 1.095 -0.8398 -0.7135 0.6014 14014TIP3 OH2 7146 1.114 7.754 13.327 -0.5383 0.6659 0.0273 14014TIP3 H1 7147 1.189 7.695 13.335 -0.1466 1.1906 0.3152 14014TIP3 H2 7148 1.053 7.707 13.271 1.1609 1.3306 -2.5948 14015TIP3 OH2 7149 1.839 1.054 11.706 -0.6478 0.5488 -0.7455 14015TIP3 H1 7150 1.884 1.137 11.718 -1.4064 0.6697 1.7235 14015TIP3 H2 7151 1.748 1.072 11.727 -1.0004 -0.7337 -1.0296 14016TIP3 OH2 7152 10.233 7.276 3.540 0.5753 -0.2669 -0.1219 14016TIP3 H1 7153 10.284 7.235 3.610 1.7394 -0.9199 -1.3158 14016TIP3 H2 7154 10.250 7.222 3.463 -1.3204 -0.0452 -0.7588 14017TIP3 OH2 7155 6.034 11.066 2.313 -0.2759 -0.5599 0.5700 14017TIP3 H1 7156 6.120 11.036 2.282 -0.1693 -0.6946 0.9838 14017TIP3 H2 7157 5.973 11.039 2.245 0.1510 0.5574 -0.2827 14018TIP3 OH2 7158 6.483 11.784 4.823 0.5850 -0.1437 -0.0545 14018TIP3 H1 7159 6.573 11.751 4.818 0.7840 0.5385 -1.7949 14018TIP3 H2 7160 6.430 11.706 4.840 1.3487 -0.8699 -0.8434 14019TIP3 OH2 7161 7.312 9.951 3.681 0.2299 0.0324 0.0878 14019TIP3 H1 7162 7.261 9.946 3.762 1.1769 -0.4824 0.6849 14019TIP3 H2 7163 7.338 10.043 3.675 -0.2821 0.1761 0.0934 14020TIP3 OH2 7164 11.524 1.586 14.073 -0.0234 -0.2196 -0.3601 14020TIP3 H1 7165 11.508 1.626 14.158 0.9692 0.9389 -0.6943 14020TIP3 H2 7166 11.617 1.562 14.074 -0.2237 -1.0723 -0.7756 14021TIP3 OH2 7167 7.441 10.045 0.936 -0.4290 0.0773 0.0490 14021TIP3 H1 7168 7.437 9.956 0.901 -0.9106 0.1292 -0.0334 14021TIP3 H2 7169 7.363 10.053 0.991 0.9500 -0.4317 2.2213 14022TIP3 OH2 7170 11.040 9.849 14.228 0.2845 -0.1395 -0.1016 14022TIP3 H1 7171 11.081 9.921 0.043 -2.2654 -0.0841 2.2796 14022TIP3 H2 7172 10.964 9.889 14.185 -0.6717 -1.1917 0.5547 14023TIP3 OH2 7173 0.588 2.533 3.598 -0.8452 0.1195 -0.5754 14023TIP3 H1 7174 0.652 2.591 3.640 0.3512 -0.9651 -0.8593 14023TIP3 H2 7175 0.506 2.582 3.601 -0.1242 1.3145 0.2907 14024TIP3 OH2 7176 0.872 11.132 4.408 -0.2964 0.0034 -0.0176 14024TIP3 H1 7177 0.889 11.226 4.415 1.7760 -0.3045 -0.2989 14024TIP3 H2 7178 0.793 11.126 4.355 -0.1213 1.5839 -0.5134 14025TIP3 OH2 7179 11.806 8.080 1.971 0.3460 -0.3229 0.3499 14025TIP3 H1 7180 11.893 8.085 2.011 1.1748 -1.5486 -1.1759 14025TIP3 H2 7181 11.779 7.989 1.983 -0.0012 -0.3590 -0.5750 14026TIP3 OH2 7182 0.838 2.952 1.194 0.4291 -0.2548 -0.1661 14026TIP3 H1 7183 0.882 3.014 1.136 1.8097 -0.8196 0.2254 14026TIP3 H2 7184 0.782 2.901 1.136 -2.2455 2.5012 -0.2727 14027TIP3 OH2 7185 11.280 3.192 0.348 0.1966 0.2114 0.6239 14027TIP3 H1 7186 11.185 3.184 0.350 0.0977 1.1804 0.5961 14027TIP3 H2 7187 11.299 3.229 0.261 0.4319 1.6501 1.2626 14028TIP3 OH2 7188 9.249 8.663 11.968 -0.0547 -0.3083 0.0174 14028TIP3 H1 7189 9.301 8.616 12.033 -0.7471 0.7571 1.3744 14028TIP3 H2 7190 9.300 8.742 11.949 -0.6109 0.1675 0.4766 14029TIP3 OH2 7191 1.810 10.857 13.029 0.4223 -0.0400 -0.2679 14029TIP3 H1 7192 1.776 10.946 13.019 -0.2231 -0.1157 1.0393 14029TIP3 H2 7193 1.879 10.864 13.094 0.8268 -0.3934 -0.6557 14030TIP3 OH2 7194 5.626 0.016 13.471 -0.5225 0.2136 -0.3012 14030TIP3 H1 7195 5.541 12.248 13.439 -1.5369 2.8259 -0.2188 14030TIP3 H2 7196 5.618 0.111 13.480 2.5957 0.6689 -0.8874 14031TIP3 OH2 7197 10.597 11.136 13.166 0.2337 0.4689 0.4953 14031TIP3 H1 7198 10.646 11.089 13.234 1.2997 0.7677 -0.0395 14031TIP3 H2 7199 10.562 11.067 13.110 -0.3971 0.2331 1.1676 14032TIP3 OH2 7200 10.211 10.816 0.337 -0.5189 0.1957 -0.7670 14032TIP3 H1 7201 10.283 10.774 0.290 -0.8280 -0.2323 -0.8646 14032TIP3 H2 7202 10.247 10.900 0.366 0.7922 -0.9557 1.1908 14033TIP3 OH2 7203 0.928 6.969 4.007 -0.1184 0.3727 -0.8506 14033TIP3 H1 7204 0.833 6.981 3.997 0.0242 0.8328 -1.8164 14033TIP3 H2 7205 0.937 6.887 4.056 -0.9993 -0.3337 -1.8242 14034TIP3 OH2 7206 6.180 6.389 2.487 0.0391 -0.4514 0.4138 14034TIP3 H1 7207 6.129 6.465 2.516 -1.6217 -0.5248 -2.0082 14034TIP3 H2 7208 6.271 6.416 2.496 -0.4788 1.0378 1.5596 14035TIP3 OH2 7209 6.748 5.815 2.304 -0.3088 -0.4818 -0.6111 14035TIP3 H1 7210 6.745 5.906 2.335 0.8118 -0.4965 -0.4308 14035TIP3 H2 7211 6.657 5.794 2.284 -0.4365 1.1041 -1.9060 14036TIP3 OH2 7212 6.808 0.025 11.534 0.2054 0.3713 -0.4653 14036TIP3 H1 7213 6.813 0.054 11.442 1.1464 0.5021 -0.3824 14036TIP3 H2 7214 6.736 0.075 11.571 -1.4829 -1.0933 -1.6252 14037TIP3 OH2 7215 2.054 5.726 14.066 -0.6482 0.2398 0.1088 14037TIP3 H1 7216 2.087 5.776 14.141 0.1183 0.4318 -0.3456 14037TIP3 H2 7217 2.132 5.706 14.014 -0.7017 -2.5903 0.9398 14038TIP3 OH2 7218 7.919 11.151 10.856 0.0406 0.2326 0.0080 14038TIP3 H1 7219 7.994 11.105 10.893 -0.3444 0.2147 0.7956 14038TIP3 H2 7220 7.856 11.156 10.928 -0.6207 0.4568 -0.5682 14039TIP3 OH2 7221 0.885 5.885 9.633 -0.0005 -0.1666 -0.7598 14039TIP3 H1 7222 0.840 5.814 9.585 -0.4705 0.6321 -1.5343 14039TIP3 H2 7223 0.972 5.850 9.650 0.5550 -0.1391 -3.1469 14040TIP3 OH2 7224 1.998 3.759 13.406 0.0890 0.0481 0.2565 14040TIP3 H1 7225 2.040 3.780 13.323 0.6720 -1.1466 0.2325 14040TIP3 H2 7226 1.963 3.670 13.394 -2.2282 0.8695 0.3675 14041TIP3 OH2 7227 5.946 2.234 13.081 -0.2464 -0.3074 0.9157 14041TIP3 H1 7228 5.863 2.204 13.118 -0.9600 0.4607 -0.0127 14041TIP3 H2 7229 5.923 2.263 12.992 0.7392 1.3105 1.1589 14042TIP3 OH2 7230 6.191 4.084 9.941 0.8928 -0.7499 0.1097 14042TIP3 H1 7231 6.245 4.148 9.986 1.3003 -1.0524 0.0592 14042TIP3 H2 7232 6.154 4.132 9.867 1.6215 -0.7004 -0.2373 14043TIP3 OH2 7233 11.900 7.435 13.176 0.0288 0.0010 -0.0667 14043TIP3 H1 7234 11.824 7.416 13.120 0.3916 -0.3829 -0.4364 14043TIP3 H2 7235 11.871 7.507 13.232 -0.9619 -0.8352 0.5169 14044TIP3 OH2 7236 11.994 9.762 2.024 -0.2868 0.0703 -0.2100 14044TIP3 H1 7237 12.023 9.767 1.933 -0.9382 -0.7223 -0.4695 14044TIP3 H2 7238 11.943 9.681 2.029 -0.9716 0.5433 0.6604 14045TIP3 OH2 7239 4.549 0.748 3.734 0.4674 -0.1816 -0.0646 14045TIP3 H1 7240 4.462 0.786 3.750 -0.0097 -0.9700 -0.6745 14045TIP3 H2 7241 4.601 0.820 3.700 0.1748 0.3996 0.6895 14046TIP3 OH2 7242 5.574 3.299 4.075 -0.8043 -0.2403 0.0288 14046TIP3 H1 7243 5.659 3.281 4.035 -0.1367 -0.7433 1.5918 14046TIP3 H2 7244 5.594 3.357 4.149 -2.2548 2.4756 -1.5399 14047TIP3 OH2 7245 0.800 1.428 2.174 -0.5896 0.0867 0.0666 14047TIP3 H1 7246 0.852 1.350 2.196 -0.7374 0.1629 0.7203 14047TIP3 H2 7247 0.816 1.488 2.246 -0.7210 0.5451 -0.2817 14048TIP3 OH2 7248 9.411 2.240 11.321 -0.3310 -0.4491 0.2071 14048TIP3 H1 7249 9.330 2.193 11.341 -0.2759 -0.1235 1.2582 14048TIP3 H2 7250 9.382 2.326 11.290 -0.4028 -0.0313 1.3665 14049TIP3 OH2 7251 0.724 10.400 11.071 -0.0668 -0.9915 -0.0363 14049TIP3 H1 7252 0.707 10.487 11.108 -1.3810 -1.7359 1.2171 14049TIP3 H2 7253 0.807 10.374 11.110 -0.3318 -0.8338 0.6543 14050TIP3 OH2 7254 0.384 10.170 4.410 0.0826 -0.1343 0.1007 14050TIP3 H1 7255 0.392 10.142 4.501 -2.0817 2.7810 1.3511 14050TIP3 H2 7256 0.291 10.189 4.399 -0.0271 -1.9313 -3.3145 14051TIP3 OH2 7257 10.459 12.132 10.876 -0.7874 0.0212 -0.3355 14051TIP3 H1 7258 10.518 12.208 10.875 -1.6326 0.6987 -0.1193 14051TIP3 H2 7259 10.442 12.114 10.783 0.9437 -1.1494 -0.4652 14052TIP3 OH2 7260 12.100 6.556 10.941 -0.6645 -0.4752 -0.0615 14052TIP3 H1 7261 12.123 6.527 11.029 -0.0009 -0.4440 -0.2186 14052TIP3 H2 7262 12.097 6.652 10.947 -0.8899 -0.4842 -0.0115 14053TIP3 OH2 7263 0.316 8.612 0.746 0.5076 0.0506 -0.6632 14053TIP3 H1 7264 0.336 8.558 0.822 -1.7854 1.3270 0.9811 14053TIP3 H2 7265 0.360 8.695 0.763 1.0226 -0.0662 -1.3778 14054TIP3 OH2 7266 0.802 2.245 2.146 0.3862 -0.2935 -0.0493 14054TIP3 H1 7267 0.808 2.338 2.124 0.4061 -0.3306 -0.2027 14054TIP3 H2 7268 0.754 2.207 2.073 1.9195 -0.7152 -0.8903 14055TIP3 OH2 7269 4.316 1.334 3.809 -0.1967 -0.0672 0.1447 14055TIP3 H1 7270 4.261 1.282 3.868 0.7322 0.5740 1.6281 14055TIP3 H2 7271 4.389 1.275 3.787 -0.5368 -0.3020 -0.3835 14056TIP3 OH2 7272 0.863 1.899 12.424 0.5766 -0.0445 -0.0406 14056TIP3 H1 7273 0.787 1.884 12.368 0.3471 -2.7622 0.8831 14056TIP3 H2 7274 0.829 1.953 12.496 -0.0903 0.0250 -0.3957 14057TIP3 OH2 7275 5.967 9.885 4.119 0.4869 0.4713 0.4563 14057TIP3 H1 7276 5.990 9.800 4.082 -1.5300 -0.3012 0.8534 14057TIP3 H2 7277 5.871 9.885 4.121 0.4502 1.4386 3.4642 14058TIP3 OH2 7278 1.848 7.502 13.414 0.0393 0.0484 0.2088 14058TIP3 H1 7279 1.922 7.505 13.354 0.0240 -0.6221 0.1519 14058TIP3 H2 7280 1.820 7.410 13.414 -0.4617 0.1945 0.6274 14059TIP3 OH2 7281 8.116 2.664 0.159 0.0985 0.7529 0.2392 14059TIP3 H1 7282 8.042 2.605 0.168 -1.1696 2.1009 -0.7844 14059TIP3 H2 7283 8.108 2.725 0.232 1.8932 -0.7671 1.7960 14060TIP3 OH2 7284 9.661 10.870 3.507 -0.0517 -0.1808 -0.2941 14060TIP3 H1 7285 9.648 10.778 3.532 1.5157 -0.6410 -1.0906 14060TIP3 H2 7286 9.604 10.918 3.567 -0.2215 -1.6050 0.7560 14061TIP3 OH2 7287 1.138 7.054 8.561 0.1790 -0.2623 0.3932 14061TIP3 H1 7288 1.122 6.960 8.569 0.9007 -0.4214 0.0741 14061TIP3 H2 7289 1.218 7.060 8.508 1.5008 0.4543 2.3656 14062TIP3 OH2 7290 2.964 1.030 5.348 0.4182 -0.3963 -0.1976 14062TIP3 H1 7291 2.966 1.066 5.436 -4.3823 -0.3111 0.1391 14062TIP3 H2 7292 2.912 0.950 5.356 0.3338 -0.6949 -2.8616 14063TIP3 OH2 7293 0.832 10.506 4.788 -0.5380 -0.5074 0.0166 14063TIP3 H1 7294 0.806 10.535 4.701 0.8126 1.7014 0.2741 14063TIP3 H2 7295 0.919 10.545 4.802 -1.3114 0.4503 2.8985 14064TIP3 OH2 7296 9.423 5.893 0.780 0.0514 0.2050 -0.1528 14064TIP3 H1 7297 9.364 5.884 0.704 -1.4093 2.7645 0.5510 14064TIP3 H2 7298 9.505 5.924 0.742 -0.1197 -0.1382 -0.8351 14065TIP3 OH2 7299 8.408 3.539 10.934 -0.5113 0.2197 0.5253 14065TIP3 H1 7300 8.475 3.498 10.989 1.2225 0.6006 -1.1982 14065TIP3 H2 7301 8.392 3.624 10.974 -1.7498 -0.7570 2.2660 14066TIP3 OH2 7302 8.942 2.290 3.518 -0.1505 -0.2746 -0.3162 14066TIP3 H1 7303 8.965 2.330 3.602 -1.4153 -0.7688 0.2825 14066TIP3 H2 7304 9.027 2.265 3.480 0.5529 1.3918 0.0629 14067TIP3 OH2 7305 8.707 3.783 5.082 -0.0974 -0.7253 -0.2242 14067TIP3 H1 7306 8.739 3.839 5.153 0.3915 0.6421 -1.4805 14067TIP3 H2 7307 8.638 3.731 5.123 -0.1342 0.3333 1.1527 14068TIP3 OH2 7308 10.093 0.857 3.467 -0.5628 0.1259 0.1133 14068TIP3 H1 7309 10.169 0.874 3.523 0.6435 -1.0520 -1.0788 14068TIP3 H2 7310 10.124 0.875 3.378 -1.8243 0.0412 -0.3677 14069TIP3 OH2 7311 1.875 2.152 2.339 -0.6065 0.7540 -0.2390 14069TIP3 H1 7312 1.825 2.094 2.396 0.3141 1.0884 0.9387 14069TIP3 H2 7313 1.964 2.152 2.376 -0.2314 1.7429 -1.0931 14070TIP3 OH2 7314 9.207 1.396 3.826 -0.2669 -0.4413 0.6578 14070TIP3 H1 7315 9.258 1.317 3.811 1.0699 0.7213 -1.4278 14070TIP3 H2 7316 9.144 1.399 3.754 -2.0187 -0.8207 2.0935 14071TIP3 OH2 7317 5.878 7.918 13.720 -0.0849 0.9014 0.5028 14071TIP3 H1 7318 5.800 7.903 13.666 -1.3585 0.5947 2.3203 14071TIP3 H2 7319 5.917 7.997 13.684 -0.5601 0.4073 -1.1925 14072TIP3 OH2 7320 2.907 9.308 5.638 0.3819 0.0632 0.0876 14072TIP3 H1 7321 2.844 9.240 5.615 -0.3142 0.9416 -0.6651 14072TIP3 H2 7322 2.992 9.267 5.625 -0.0087 -0.1577 -2.0479 14073TIP3 OH2 7323 11.711 9.655 3.270 -0.3064 -0.3482 0.1227 14073TIP3 H1 7324 11.740 9.719 3.205 0.2063 -1.2340 -0.5455 14073TIP3 H2 7325 11.716 9.571 3.225 -2.7927 -0.6952 0.3652 14074TIP3 OH2 7326 9.509 11.138 10.448 -0.3562 -0.2532 -0.1287 14074TIP3 H1 7327 9.439 11.192 10.413 -1.0295 -0.2744 1.1443 14074TIP3 H2 7328 9.588 11.172 10.406 -0.9055 0.9594 -0.2205 14075TIP3 OH2 7329 4.952 7.541 13.251 -0.5495 1.0256 0.1076 14075TIP3 H1 7330 4.945 7.577 13.339 -2.0437 -0.4599 0.6537 14075TIP3 H2 7331 5.034 7.576 13.217 0.6675 0.7446 2.5173 14076TIP3 OH2 7332 6.425 3.761 3.786 -0.1173 0.0535 -0.0603 14076TIP3 H1 7333 6.476 3.763 3.867 0.4909 -0.3567 -0.4220 14076TIP3 H2 7334 6.376 3.679 3.790 -2.8763 1.6173 1.5221 14077TIP3 OH2 7335 0.945 0.039 12.084 0.0385 -0.2212 0.5784 14077TIP3 H1 7336 0.944 12.214 12.043 -2.3469 0.4441 -1.0051 14077TIP3 H2 7337 0.921 0.100 12.013 0.6833 1.6224 1.8619 14078TIP3 OH2 7338 9.750 9.597 10.208 1.0323 0.4713 0.0583 14078TIP3 H1 7339 9.819 9.593 10.141 0.7538 1.8154 -0.3426 14078TIP3 H2 7340 9.707 9.681 10.192 -1.2259 -0.6734 -0.2061 14079TIP3 OH2 7341 5.124 9.565 2.799 -0.1308 0.5950 0.0591 14079TIP3 H1 7342 5.162 9.623 2.865 -0.1666 1.7705 -0.9231 14079TIP3 H2 7343 5.048 9.526 2.841 -0.8183 2.2038 0.3567 14080TIP3 OH2 7344 4.202 5.470 0.495 0.4697 -0.0870 0.0416 14080TIP3 H1 7345 4.188 5.377 0.510 -0.9438 -0.1384 -1.3310 14080TIP3 H2 7346 4.296 5.479 0.479 0.5678 -1.3175 -0.0949 14081TIP3 OH2 7347 9.023 8.898 11.987 0.3715 -0.0577 0.1569 14081TIP3 H1 7348 8.991 8.827 11.932 -0.1545 0.6900 -0.5380 14081TIP3 H2 7349 9.078 8.951 11.929 -1.2139 1.4512 -0.0457 14082TIP3 OH2 7350 3.053 4.576 12.783 0.0528 0.1238 0.4772 14082TIP3 H1 7351 3.076 4.653 12.730 -0.2195 -0.1668 -0.0814 14082TIP3 H2 7352 3.062 4.502 12.722 -0.8513 -0.1545 0.6711 14083TIP3 OH2 7353 3.715 4.231 10.314 1.0027 -0.1502 -0.1878 14083TIP3 H1 7354 3.625 4.263 10.316 0.8959 -0.4504 -0.0712 14083TIP3 H2 7355 3.764 4.298 10.268 0.3343 -0.9471 -2.1741 14084TIP3 OH2 7356 11.764 1.305 2.843 -0.0095 0.3853 -0.7689 14084TIP3 H1 7357 11.771 1.390 2.799 0.7268 0.9516 0.3723 14084TIP3 H2 7358 11.817 1.315 2.922 0.0949 -1.1505 -0.6097 14085TIP3 OH2 7359 3.662 0.739 11.146 0.1967 -0.3250 0.2786 14085TIP3 H1 7360 3.733 0.724 11.084 0.7044 -1.5754 1.1190 14085TIP3 H2 7361 3.614 0.656 11.148 0.0203 -0.2111 1.3310 14086TIP3 OH2 7362 10.081 0.727 9.904 0.2962 0.0648 0.5979 14086TIP3 H1 7363 10.082 0.817 9.871 1.4708 -0.1452 0.0086 14086TIP3 H2 7364 10.169 0.694 9.885 -0.0904 -1.1728 0.9003 14087TIP3 OH2 7365 7.716 3.416 4.117 0.5112 -0.1490 -0.0256 14087TIP3 H1 7366 7.674 3.498 4.093 1.9799 0.8429 0.6806 14087TIP3 H2 7367 7.657 3.377 4.181 0.6386 1.2365 0.9789 14088TIP3 OH2 7368 3.062 11.847 0.015 -0.2349 0.0097 0.2718 14088TIP3 H1 7369 2.977 11.881 0.042 0.1835 0.5607 0.9180 14088TIP3 H2 7370 3.117 11.851 0.093 -0.2058 -2.3912 0.4552 14089TIP3 OH2 7371 9.633 4.226 9.683 0.2004 -0.0742 1.0780 14089TIP3 H1 7372 9.632 4.317 9.653 -1.1770 0.0010 1.2849 14089TIP3 H2 7373 9.710 4.219 9.739 -0.5558 1.4196 2.3764 14090TIP3 OH2 7374 2.888 11.031 4.648 0.3523 0.4657 0.2409 14090TIP3 H1 7375 2.836 11.001 4.722 -1.4751 0.7083 -0.8841 14090TIP3 H2 7376 2.835 11.100 4.609 1.9090 1.2833 -0.5112 14091TIP3 OH2 7377 6.981 5.485 13.015 -0.2632 -0.7113 0.0811 14091TIP3 H1 7378 7.007 5.486 12.923 0.1530 -0.3834 0.1994 14091TIP3 H2 7379 6.932 5.566 13.027 -1.1244 -1.1986 -0.0743 14092TIP3 OH2 7380 0.096 3.737 3.165 -0.2189 -0.1032 0.5302 14092TIP3 H1 7381 0.147 3.764 3.089 1.9143 -1.9230 1.2122 14092TIP3 H2 7382 0.018 3.696 3.129 -0.3072 0.9804 -0.5814 14093TIP3 OH2 7383 1.084 10.712 10.749 0.0025 -0.1206 -0.4197 14093TIP3 H1 7384 1.028 10.723 10.672 2.1241 3.8495 -1.6833 14093TIP3 H2 7385 1.023 10.714 10.823 -1.8475 -0.6513 -1.8483 14094TIP3 OH2 7386 0.303 7.469 4.539 -0.1036 0.1135 0.3102 14094TIP3 H1 7387 0.376 7.426 4.584 0.6694 1.1565 0.0984 14094TIP3 H2 7388 0.310 7.561 4.566 0.4315 0.7990 -1.9654 14095TIP3 OH2 7389 9.673 7.632 12.501 0.0473 -0.1008 -0.1203 14095TIP3 H1 7390 9.663 7.656 12.409 0.7843 -3.2844 -1.1283 14095TIP3 H2 7391 9.583 7.621 12.533 -0.1878 -0.0633 -0.7529 14096TIP3 OH2 7392 6.482 8.933 11.999 -0.0559 -0.2803 -0.4764 14096TIP3 H1 7393 6.523 8.953 12.083 -1.7439 -1.7140 0.7653 14096TIP3 H2 7394 6.548 8.883 11.952 0.7457 0.1306 0.1888 14097TIP3 OH2 7395 3.570 11.218 11.267 -0.1821 -0.4260 0.0988 14097TIP3 H1 7396 3.633 11.289 11.274 -0.0632 -0.2175 -2.3108 14097TIP3 H2 7397 3.620 11.139 11.290 0.2126 0.0154 0.7988 14098TIP3 OH2 7398 7.641 11.373 10.086 0.0882 -0.4523 0.5396 14098TIP3 H1 7399 7.686 11.400 10.006 1.0324 0.4588 1.3343 14098TIP3 H2 7400 7.551 11.355 10.059 -0.0016 1.2618 -0.4822 14099TIP3 OH2 7401 11.071 7.417 2.502 -0.4756 0.6881 -0.0483 14099TIP3 H1 7402 11.009 7.444 2.435 -2.8965 -0.3034 1.6578 14099TIP3 H2 7403 11.114 7.339 2.467 1.6990 2.6718 -2.2166 14100TIP3 OH2 7404 1.804 3.933 10.811 -0.3265 -0.5288 0.4132 14100TIP3 H1 7405 1.740 4.000 10.835 1.2885 1.4709 -0.6219 14100TIP3 H2 7406 1.864 3.928 10.886 0.2545 0.0870 -0.0040 14101TIP3 OH2 7407 11.226 9.815 3.270 0.4137 0.2017 0.8252 14101TIP3 H1 7408 11.294 9.879 3.293 0.8862 -0.5305 1.5289 14101TIP3 H2 7409 11.255 9.776 3.188 0.1783 0.8050 0.4510 14102TIP3 OH2 7410 4.605 8.076 1.410 0.2213 -0.5404 -0.1957 14102TIP3 H1 7411 4.591 8.014 1.481 0.5120 -0.0466 0.3038 14102TIP3 H2 7412 4.612 8.161 1.453 1.4868 -0.3607 -0.7013 14103TIP3 OH2 7413 10.163 7.983 0.917 0.3058 -0.1099 0.1166 14103TIP3 H1 7414 10.173 7.894 0.949 1.0626 -0.0936 -0.0661 14103TIP3 H2 7415 10.085 8.016 0.962 0.2728 -0.7146 0.5103 14104TIP3 OH2 7416 10.666 0.126 4.361 -0.3265 0.1656 -0.2347 14104TIP3 H1 7417 10.640 0.216 4.381 -1.6718 0.0312 -1.3176 14104TIP3 H2 7418 10.761 0.131 4.348 -0.5250 1.6002 -1.2355 14105TIP3 OH2 7419 11.330 4.287 1.749 -0.0242 -0.3079 -0.2724 14105TIP3 H1 7420 11.398 4.333 1.700 0.6856 -1.4734 -0.4128 14105TIP3 H2 7421 11.369 4.269 1.835 -0.7719 0.5045 0.2577 14106TIP3 OH2 7422 3.721 11.031 2.497 0.0246 -0.6160 -0.0798 14106TIP3 H1 7423 3.649 11.018 2.435 -1.7035 -0.8322 1.9043 14106TIP3 H2 7424 3.748 10.943 2.523 1.7719 -0.5837 -1.5639 14107TIP3 OH2 7425 8.384 4.520 12.254 0.3688 0.3524 -0.5030 14107TIP3 H1 7426 8.405 4.607 12.221 0.4413 0.5951 0.1695 14107TIP3 H2 7427 8.310 4.491 12.201 1.6015 -0.0166 -2.0886 14108TIP3 OH2 7428 10.323 6.851 10.149 -0.0033 0.0737 0.0903 14108TIP3 H1 7429 10.271 6.788 10.099 1.5826 -1.2488 0.0090 14108TIP3 H2 7430 10.375 6.897 10.084 -1.3321 1.7349 0.1227 14109TIP3 OH2 7431 6.135 0.651 0.817 0.6207 0.0911 0.4400 14109TIP3 H1 7432 6.212 0.665 0.761 -2.0650 3.6442 -2.9067 14109TIP3 H2 7433 6.120 0.735 0.859 -2.7677 0.4522 -1.1400 14110TIP3 OH2 7434 4.576 6.500 3.176 -0.0034 -0.5689 -0.6007 14110TIP3 H1 7435 4.594 6.515 3.269 2.5676 1.1725 -1.2577 14110TIP3 H2 7436 4.573 6.405 3.168 -3.3462 -0.8153 1.6627 14111TIP3 OH2 7437 2.848 1.351 10.036 0.0843 -0.6877 -0.6277 14111TIP3 H1 7438 2.911 1.296 9.990 4.4699 0.9133 2.7299 14111TIP3 H2 7439 2.902 1.406 10.094 -4.3179 2.8023 0.7484 14112TIP3 OH2 7440 2.924 10.269 5.480 0.2767 -0.3186 -0.0017 14112TIP3 H1 7441 2.867 10.336 5.519 0.3074 -0.2004 -0.1597 14112TIP3 H2 7442 2.879 10.243 5.400 0.4121 -0.2724 -0.0932 14113TIP3 OH2 7443 2.673 5.235 12.192 -0.1501 -0.3027 -0.6290 14113TIP3 H1 7444 2.746 5.176 12.178 -0.9189 -1.4201 -0.0666 14113TIP3 H2 7445 2.600 5.195 12.145 -0.8230 -0.1165 0.2348 14114TIP3 OH2 7446 1.269 3.870 4.156 0.0196 -0.2647 0.3814 14114TIP3 H1 7447 1.301 3.781 4.171 -0.1537 -0.4213 -0.1863 14114TIP3 H2 7448 1.336 3.926 4.196 0.8151 -0.6026 -0.4501 14115TIP3 OH2 7449 2.337 5.844 10.061 -0.5517 -0.5485 0.0191 14115TIP3 H1 7450 2.279 5.807 10.128 0.4420 1.5712 2.2133 14115TIP3 H2 7451 2.348 5.936 10.087 0.1322 0.3034 -2.9508 14116TIP3 OH2 7452 11.936 8.073 0.495 -0.5190 0.3526 0.2778 14116TIP3 H1 7453 11.899 8.127 0.564 0.0064 2.0034 -0.6913 14116TIP3 H2 7454 11.873 8.081 0.423 -0.1069 0.1980 -0.1000 14117TIP3 OH2 7455 2.754 9.117 12.560 0.1801 0.0591 -0.1430 14117TIP3 H1 7456 2.828 9.058 12.572 -0.7506 -0.9705 0.7601 14117TIP3 H2 7457 2.779 9.197 12.607 0.2310 -0.7370 1.2566 14118TIP3 OH2 7458 12.242 0.267 12.399 0.4800 0.5504 0.2898 14118TIP3 H1 7459 12.165 0.289 12.347 1.3144 -2.1717 -2.3302 14118TIP3 H2 7460 0.039 0.342 12.389 0.5044 0.2346 -2.6234 14119TIP3 OH2 7461 2.349 10.054 13.235 -0.2256 -0.5024 0.2517 14119TIP3 H1 7462 2.274 10.080 13.181 0.0523 -0.5753 -0.1763 14119TIP3 H2 7463 2.324 10.078 13.324 -0.2997 0.5169 -0.0293 14120TIP3 OH2 7464 11.773 11.054 0.029 -0.2529 0.1844 -0.1874 14120TIP3 H1 7465 11.745 10.988 0.091 0.7001 0.0168 0.0849 14120TIP3 H2 7466 11.773 11.136 0.079 -1.1816 0.3482 -0.4531 14121TIP3 OH2 7467 1.518 5.764 13.840 -0.0761 -0.0086 0.1003 14121TIP3 H1 7468 1.440 5.768 13.785 0.1972 -1.1089 -0.3907 14121TIP3 H2 7469 1.545 5.672 13.837 2.2199 0.6134 -1.1500 14122TIP3 OH2 7470 3.251 2.977 0.002 0.0381 -0.4525 0.3282 14122TIP3 H1 7471 3.184 3.030 14.191 -1.0993 -0.1294 2.3257 14122TIP3 H2 7472 3.309 2.950 14.165 -1.6313 0.0787 -1.3606 14123TIP3 OH2 7473 2.688 11.424 9.921 0.0382 -0.1536 -0.8498 14123TIP3 H1 7474 2.783 11.422 9.917 0.1034 0.4630 0.0621 14123TIP3 H2 7475 2.668 11.504 9.970 -0.8684 -1.3161 0.7915 14124TIP3 OH2 7476 7.191 9.961 3.966 0.0866 0.0062 0.1748 14124TIP3 H1 7477 7.144 10.019 4.025 -0.9030 0.2383 -0.8015 14124TIP3 H2 7478 7.122 9.914 3.919 0.7738 0.7733 -1.6996 14125TIP3 OH2 7479 4.767 6.283 12.768 -0.0628 -0.6408 -0.1151 14125TIP3 H1 7480 4.748 6.203 12.720 0.0585 -0.9142 0.2974 14125TIP3 H2 7481 4.702 6.287 12.837 -0.8979 0.2896 -0.9108 14126TIP3 OH2 7482 7.377 11.229 0.356 -0.4282 0.5765 0.0519 14126TIP3 H1 7483 7.448 11.187 0.307 -1.5836 -1.3449 -0.0914 14126TIP3 H2 7484 7.415 11.246 0.443 0.1102 -0.8193 0.1223 14127TIP3 OH2 7485 6.115 10.284 10.797 -0.3774 -0.0163 0.8536 14127TIP3 H1 7486 6.031 10.308 10.758 -0.9789 -2.3160 0.6084 14127TIP3 H2 7487 6.177 10.287 10.724 -0.7111 -0.4784 0.5471 14128TIP3 OH2 7488 5.066 9.227 2.000 0.1567 0.6078 -0.5414 14128TIP3 H1 7489 5.053 9.307 1.949 -0.3637 0.9177 0.0715 14128TIP3 H2 7490 5.152 9.239 2.040 0.0888 0.8492 -0.4655 14129TIP3 OH2 7491 6.923 7.612 9.247 -0.4993 0.5806 -0.3635 14129TIP3 H1 7492 6.976 7.689 9.224 -0.1505 1.1441 2.0333 14129TIP3 H2 7493 6.834 7.636 9.220 -0.1724 1.2634 -0.8759 14130TIP3 OH2 7494 5.585 3.887 0.744 -0.0822 0.8786 0.3649 14130TIP3 H1 7495 5.531 3.828 0.797 0.8713 -0.8117 -0.4422 14130TIP3 H2 7496 5.669 3.841 0.736 -0.1102 1.1646 -2.3866 14131TIP3 OH2 7497 10.723 5.796 2.344 -0.1151 -0.2395 -0.1217 14131TIP3 H1 7498 10.691 5.864 2.284 1.7571 -0.0575 -0.9897 14131TIP3 H2 7499 10.755 5.844 2.420 -0.8349 -0.3383 0.2520 14132TIP3 OH2 7500 0.345 8.805 14.147 0.0339 -0.5827 -0.1587 14132TIP3 H1 7501 0.417 8.769 14.198 -0.2748 -0.3570 0.4469 14132TIP3 H2 7502 0.385 8.871 14.091 0.3174 -0.5464 0.0869 14133TIP3 OH2 7503 6.140 8.982 2.449 0.7241 -0.8872 -0.7782 14133TIP3 H1 7504 6.059 8.992 2.499 1.0815 -2.1812 0.1077 14133TIP3 H2 7505 6.125 9.031 2.368 0.4623 2.1382 0.9593 14134TIP3 OH2 7506 4.723 8.747 4.724 -0.0003 -0.2999 0.0517 14134TIP3 H1 7507 4.775 8.673 4.756 3.4718 0.9303 -2.1821 14134TIP3 H2 7508 4.743 8.818 4.784 0.7226 0.0971 -0.6403 14135TIP3 OH2 7509 11.567 7.936 12.500 0.4958 0.3955 -0.0199 14135TIP3 H1 7510 11.613 7.879 12.439 -0.4898 -1.7622 1.1539 14135TIP3 H2 7511 11.619 7.932 12.580 -0.4074 -0.1189 0.5545 14136TIP3 OH2 7512 8.202 4.061 3.048 -0.0039 1.0759 0.1601 14136TIP3 H1 7513 8.257 3.992 3.011 0.9105 1.8988 -0.0383 14136TIP3 H2 7514 8.187 4.121 2.975 -1.4071 0.7401 0.1379 14137TIP3 OH2 7515 11.664 2.769 11.141 0.2823 0.0544 0.0948 14137TIP3 H1 7516 11.569 2.759 11.134 0.4067 -0.5250 -1.2431 14137TIP3 H2 7517 11.698 2.724 11.063 1.6649 0.0742 0.6566 14138TIP3 OH2 7518 9.355 11.660 4.279 -0.3697 0.6331 -0.1772 14138TIP3 H1 7519 9.410 11.711 4.339 -1.9769 1.7933 0.3873 14138TIP3 H2 7520 9.355 11.572 4.315 -0.1555 0.9877 0.7183 14139TIP3 OH2 7521 4.304 8.621 9.253 -0.2521 0.2491 -0.1539 14139TIP3 H1 7522 4.341 8.661 9.332 2.2192 -0.2977 -0.9444 14139TIP3 H2 7523 4.282 8.532 9.280 2.4125 -0.5867 -0.4566 14140TIP3 OH2 7524 4.121 0.050 10.444 -0.0141 0.1151 0.3451 14140TIP3 H1 7525 4.164 0.124 10.402 0.6580 -0.8573 -0.7404 14140TIP3 H2 7526 4.097 12.253 10.373 -1.7241 -0.1385 1.0699 14141TIP3 OH2 7527 1.320 4.709 2.729 0.0303 0.3008 0.1034 14141TIP3 H1 7528 1.411 4.717 2.701 -0.1201 -0.7354 -0.7541 14141TIP3 H2 7529 1.288 4.799 2.733 1.1002 0.6746 0.4638 14142TIP3 OH2 7530 5.913 8.643 0.642 0.2548 0.3967 -0.4841 14142TIP3 H1 7531 5.933 8.576 0.708 1.7843 -0.0013 -1.3065 14142TIP3 H2 7532 5.841 8.692 0.680 0.9772 0.0824 1.4282 14143TIP3 OH2 7533 12.159 4.918 2.140 -0.5852 0.0563 -0.0281 14143TIP3 H1 7534 12.237 4.928 2.195 -0.2373 2.9477 -0.8890 14143TIP3 H2 7535 12.164 4.829 2.107 2.1270 0.0003 0.3314 14144TIP3 OH2 7536 3.369 8.872 5.556 0.2268 0.3777 0.2116 14144TIP3 H1 7537 3.357 8.962 5.525 0.4491 0.3844 0.1453 14144TIP3 H2 7538 3.290 8.853 5.607 0.5497 0.8912 0.9138 14145TIP3 OH2 7539 1.246 7.030 13.487 0.4885 -0.1593 -0.1122 14145TIP3 H1 7540 1.296 6.976 13.549 2.0184 -0.5516 -1.6080 14145TIP3 H2 7541 1.252 7.119 13.523 -0.4727 -0.6580 1.3879 14146TIP3 OH2 7542 6.431 2.293 11.718 -0.2647 -0.0300 -0.4412 14146TIP3 H1 7543 6.502 2.347 11.683 -0.3531 0.7664 0.5881 14146TIP3 H2 7544 6.386 2.261 11.640 0.7716 0.0501 -1.0981 14147TIP3 OH2 7545 9.824 6.453 8.635 0.4238 0.3716 -0.1791 14147TIP3 H1 7546 9.798 6.544 8.643 0.3444 0.3879 -0.5935 14147TIP3 H2 7547 9.842 6.441 8.542 1.0450 0.1278 -0.0308 14148TIP3 OH2 7548 0.047 0.262 10.557 -0.6119 0.2676 0.3812 14148TIP3 H1 7549 0.076 0.172 10.571 -1.1394 0.2603 1.5094 14148TIP3 H2 7550 0.080 0.284 10.470 -1.4853 -1.4164 -0.4215 14149TIP3 OH2 7551 11.574 2.081 10.781 0.1191 0.6889 0.1541 14149TIP3 H1 7552 11.640 2.056 10.716 -1.3565 -0.6128 -0.9075 14149TIP3 H2 7553 11.613 2.156 10.827 1.4471 1.2714 -1.8110 14150TIP3 OH2 7554 1.151 6.952 14.032 0.4046 -0.1150 0.2965 14150TIP3 H1 7555 1.164 6.898 14.110 -2.8300 -1.8903 -0.2056 14150TIP3 H2 7556 1.184 6.898 13.960 -2.2086 -1.3020 -0.1278 14151TIP3 OH2 7557 6.106 7.995 9.402 0.4064 -0.1325 0.7061 14151TIP3 H1 7558 6.019 7.956 9.414 -0.1645 0.5384 -0.9791 14151TIP3 H2 7559 6.141 7.952 9.324 1.0692 0.5149 0.6347 14152TIP3 OH2 7560 7.091 8.061 4.503 0.0285 0.5490 0.3531 14152TIP3 H1 7561 7.096 8.035 4.595 -2.2347 -0.4013 0.2773 14152TIP3 H2 7562 7.054 8.150 4.506 -2.9916 -0.5824 0.3935 14153TIP3 OH2 7563 8.154 11.241 4.856 -0.9783 0.0044 -0.1885 14153TIP3 H1 7564 8.128 11.328 4.885 -3.7092 -0.7518 -0.0504 14153TIP3 H2 7565 8.130 11.183 4.928 0.5823 -0.9308 -0.3677 14154TIP3 OH2 7566 1.743 9.062 2.690 0.0009 -0.1067 -0.2741 14154TIP3 H1 7567 1.693 9.087 2.613 0.0188 -1.9923 -0.9393 14154TIP3 H2 7568 1.708 9.117 2.760 -2.2603 -0.5693 -0.9450 14155TIP3 OH2 7569 6.696 8.776 10.280 -0.1345 0.3448 -0.8712 14155TIP3 H1 7570 6.634 8.823 10.224 -2.3325 -0.0570 1.0471 14155TIP3 H2 7571 6.649 8.697 10.307 0.7238 0.5926 1.6092 14156TIP3 OH2 7572 9.029 11.281 13.333 0.3518 0.2359 0.1166 14156TIP3 H1 7573 9.067 11.343 13.395 -0.0842 0.6039 0.0258 14156TIP3 H2 7574 9.008 11.335 13.256 1.8854 -0.3958 -0.7982 14157TIP3 OH2 7575 8.052 1.863 1.207 -0.7187 -0.4070 -0.7901 14157TIP3 H1 7576 8.102 1.861 1.125 -0.3856 -0.2646 -0.5897 14157TIP3 H2 7577 7.982 1.799 1.194 0.0103 -1.2171 -0.7526 14158TIP3 OH2 7578 4.193 4.343 2.886 -0.3899 0.1437 0.4478 14158TIP3 H1 7579 4.225 4.302 2.805 -1.5903 -0.9205 0.4799 14158TIP3 H2 7580 4.148 4.422 2.856 0.5276 0.6045 0.2361 14159TIP3 OH2 7581 8.175 11.577 10.466 -0.2113 0.1604 1.0175 14159TIP3 H1 7582 8.163 11.547 10.376 -1.0804 1.7240 0.5596 14159TIP3 H2 7583 8.098 11.632 10.483 0.4011 0.6336 2.3894 14160TIP3 OH2 7584 4.864 10.477 4.313 -0.1248 0.2733 0.0947 14160TIP3 H1 7585 4.831 10.560 4.277 -0.0759 -0.0886 -0.7942 14160TIP3 H2 7586 4.957 10.475 4.287 -0.4043 -0.5927 -0.9016 14161TIP3 OH2 7587 11.354 0.196 10.888 -0.6236 0.2678 -0.0990 14161TIP3 H1 7588 11.304 0.195 10.969 -1.0764 -1.1256 -0.3717 14161TIP3 H2 7589 11.445 0.212 10.915 -0.9133 0.7923 0.5738 14162TIP3 OH2 7590 9.736 5.730 10.667 0.2584 0.4779 0.5573 14162TIP3 H1 7591 9.722 5.810 10.617 -0.4075 0.8176 1.2663 14162TIP3 H2 7592 9.666 5.730 10.733 -0.2145 -1.0651 0.1006 14163TIP3 OH2 7593 11.544 6.642 8.731 1.0289 0.2324 -0.4618 14163TIP3 H1 7594 11.553 6.561 8.782 0.1102 0.1166 -0.4629 14163TIP3 H2 7595 11.450 6.649 8.715 0.8011 2.3900 1.3203 14164TIP3 OH2 7596 2.957 9.724 13.548 -0.0672 -0.9347 -0.2159 14164TIP3 H1 7597 2.932 9.724 13.640 3.0166 1.1263 0.7671 14164TIP3 H2 7598 2.932 9.811 13.516 1.6096 -0.5003 -0.4233 14165TIP3 OH2 7599 4.945 5.573 14.049 -0.2719 -0.0522 -0.6368 14165TIP3 H1 7600 4.952 5.493 14.101 0.6833 -0.4115 -1.2844 14165TIP3 H2 7601 4.864 5.562 13.999 -0.4430 -0.3556 -0.2997 14166TIP3 OH2 7602 3.632 10.846 10.474 1.0103 -0.4028 -0.2439 14166TIP3 H1 7603 3.647 10.752 10.464 -1.2906 -1.0125 1.2629 14166TIP3 H2 7604 3.587 10.855 10.558 3.5494 2.3838 1.0343 14167TIP3 OH2 7605 1.293 8.636 0.780 -0.1495 0.0387 0.8288 14167TIP3 H1 7606 1.214 8.633 0.835 -0.3485 -0.3477 0.5231 14167TIP3 H2 7607 1.287 8.720 0.735 -1.0508 -0.5331 -0.1576 14168TIP3 OH2 7608 10.849 7.047 9.981 0.0097 0.5713 -0.3670 14168TIP3 H1 7609 10.820 7.056 10.072 -0.9922 1.5651 -0.7716 14168TIP3 H2 7610 10.890 7.130 9.960 -1.0075 0.8705 -1.2523 14169TIP3 OH2 7611 2.415 3.145 0.133 0.4252 0.5774 -0.1730 14169TIP3 H1 7612 2.443 3.103 0.052 0.2961 -1.3978 0.7592 14169TIP3 H2 7613 2.490 3.138 0.191 -0.0507 0.4547 0.4363 14170TIP3 OH2 7614 7.087 10.853 0.538 0.1592 -0.7245 0.1229 14170TIP3 H1 7615 7.150 10.924 0.549 0.4159 -1.0566 0.8884 14170TIP3 H2 7616 7.141 10.777 0.517 -0.0626 -0.8346 -0.0600 14171TIP3 OH2 7617 3.939 10.474 4.861 0.1367 0.0799 0.1834 14171TIP3 H1 7618 3.994 10.423 4.920 -2.0532 -1.0226 1.3964 14171TIP3 H2 7619 3.890 10.409 4.810 -0.5771 0.9820 -0.3352 14172TIP3 OH2 7620 10.961 4.861 10.617 -0.5329 0.0068 0.3585 14172TIP3 H1 7621 11.041 4.810 10.605 0.2370 0.5168 2.7769 14172TIP3 H2 7622 10.988 4.952 10.605 -1.2943 0.0677 -1.1331 14173TIP3 OH2 7623 5.078 11.657 9.832 -0.2213 0.4891 -0.1051 14173TIP3 H1 7624 5.078 11.575 9.784 0.2508 1.4892 -1.8880 14173TIP3 H2 7625 5.029 11.638 9.912 0.1030 -1.5744 -0.3401 14174TIP3 OH2 7626 0.115 4.335 13.296 0.6335 0.0535 0.4242 14174TIP3 H1 7627 0.178 4.327 13.225 0.1331 0.9880 -0.1544 14174TIP3 H2 7628 0.030 4.340 13.252 -0.0755 -3.0015 1.2645 14175TIP3 OH2 7629 8.512 0.128 12.759 0.1413 -0.2739 -0.3201 14175TIP3 H1 7630 8.601 0.159 12.774 -0.3824 2.1078 -1.5547 14175TIP3 H2 7631 8.486 0.087 12.841 1.5385 1.1830 0.9167 14176TIP3 OH2 7632 1.593 3.709 1.511 -0.6593 -0.5823 -0.3410 14176TIP3 H1 7633 1.566 3.623 1.545 -0.6101 -0.3421 0.3240 14176TIP3 H2 7634 1.687 3.701 1.498 -0.5166 -0.3800 0.5031 14177TIP3 OH2 7635 12.161 0.020 12.476 0.0558 0.1242 -0.2192 14177TIP3 H1 7636 12.195 0.110 12.470 -0.4284 0.3794 0.6331 14177TIP3 H2 7637 12.067 0.031 12.488 -0.1018 -0.5265 -0.8352 14178TIP3 OH2 7638 1.463 1.715 1.267 -0.1722 -0.3535 0.5055 14178TIP3 H1 7639 1.530 1.651 1.294 0.8417 -0.0140 -1.0492 14178TIP3 H2 7640 1.493 1.798 1.305 1.3966 0.1762 -1.7129 14179TIP3 OH2 7641 5.673 8.656 10.543 -0.2017 0.5861 -0.9565 14179TIP3 H1 7642 5.734 8.670 10.470 -0.9080 -0.1139 -1.7016 14179TIP3 H2 7643 5.597 8.615 10.503 -1.5983 2.3423 -0.2283 14180TIP3 OH2 7644 4.271 10.361 12.112 -0.0844 -0.4395 0.5813 14180TIP3 H1 7645 4.293 10.345 12.204 -0.5411 -0.6823 0.6539 14180TIP3 H2 7646 4.199 10.425 12.116 0.8546 0.6672 0.3402 14181TIP3 OH2 7647 12.134 5.397 1.398 0.0532 -0.2338 0.0406 14181TIP3 H1 7648 12.090 5.365 1.477 -0.1196 0.4199 0.2142 14181TIP3 H2 7649 12.076 5.374 1.326 -0.0628 -0.3243 0.1633 14182TIP3 OH2 7650 8.964 11.444 5.354 -0.0800 0.2655 -0.4443 14182TIP3 H1 7651 8.982 11.384 5.281 -0.3583 -0.4424 0.0591 14182TIP3 H2 7652 8.906 11.510 5.317 -0.7265 -0.4392 -0.7239 14183TIP3 OH2 7653 10.698 5.776 9.290 -0.0303 0.1872 0.4077 14183TIP3 H1 7654 10.701 5.806 9.199 2.2985 0.2153 0.4449 14183TIP3 H2 7655 10.714 5.856 9.341 -0.9672 0.1054 0.8498 14184TIP3 OH2 7656 6.309 11.126 3.145 -0.7304 -0.1257 0.2400 14184TIP3 H1 7657 6.229 11.103 3.192 -0.4938 -1.5852 -0.0520 14184TIP3 H2 7658 6.315 11.063 3.074 -0.2196 1.0449 -0.7923 14185TIP3 OH2 7659 1.023 8.752 9.513 -0.0324 0.7519 0.1260 14185TIP3 H1 7660 0.997 8.837 9.479 0.7680 1.2671 0.7689 14185TIP3 H2 7661 1.056 8.770 9.601 1.0257 -0.0700 -0.0719 14186TIP3 OH2 7662 4.136 7.096 13.044 -0.3239 -0.0838 0.0075 14186TIP3 H1 7663 4.108 7.136 13.126 1.3112 -0.0832 0.6115 14186TIP3 H2 7664 4.190 7.022 13.071 0.6043 0.1701 -1.0539 14187TIP3 OH2 7665 9.813 6.201 2.730 -0.6365 0.3418 -0.6866 14187TIP3 H1 7666 9.795 6.108 2.739 -0.8275 0.4333 -0.0859 14187TIP3 H2 7667 9.869 6.208 2.653 -0.9079 -0.2332 -0.9368 14188TIP3 OH2 7668 9.644 8.477 10.681 0.1240 0.1727 -0.1253 14188TIP3 H1 7669 9.739 8.469 10.680 0.1267 0.0185 -1.7391 14188TIP3 H2 7670 9.627 8.570 10.692 0.4224 0.1062 1.0381 14189TIP3 OH2 7671 7.802 9.971 0.715 0.2387 0.1694 0.4563 14189TIP3 H1 7672 7.760 10.033 0.773 1.7170 0.7131 0.9843 14189TIP3 H2 7673 7.835 10.024 0.643 0.7283 -0.1339 0.4556 14190TIP3 OH2 7674 11.211 7.419 2.931 0.0030 -0.1224 0.0545 14190TIP3 H1 7675 11.247 7.335 2.901 -1.3380 -0.0952 -1.8081 14190TIP3 H2 7676 11.122 7.398 2.961 -1.0201 0.8513 -2.1224 14191TIP3 OH2 7677 5.274 11.177 2.845 0.1126 0.2270 -0.1481 14191TIP3 H1 7678 5.199 11.128 2.879 0.7793 -0.6966 0.0596 14191TIP3 H2 7679 5.266 11.172 2.750 0.9448 -1.6005 -0.1677 14192TIP3 OH2 7680 1.369 3.694 9.894 -0.5971 0.7122 -0.3067 14192TIP3 H1 7681 1.450 3.650 9.871 -1.1813 -0.7128 0.2598 14192TIP3 H2 7682 1.321 3.701 9.812 -0.3052 0.6908 -0.4784 14193TIP3 OH2 7683 8.102 9.771 11.766 -0.7249 0.1907 -0.0946 14193TIP3 H1 7684 8.198 9.770 11.774 -0.6100 -2.7697 -0.8033 14193TIP3 H2 7685 8.071 9.786 11.856 0.3864 0.4562 0.2618 14194TIP3 OH2 7686 0.213 1.369 5.329 0.6841 0.0269 0.6037 14194TIP3 H1 7687 0.240 1.348 5.418 2.2824 -2.0364 -0.2878 14194TIP3 H2 7688 0.263 1.309 5.274 -1.0646 0.4909 -1.6307 14195TIP3 OH2 7689 11.453 5.166 9.230 0.3435 -0.5627 -0.6368 14195TIP3 H1 7690 11.476 5.099 9.165 -0.3396 -2.4582 0.9592 14195TIP3 H2 7691 11.386 5.124 9.284 2.7254 -0.1327 2.9681 14196TIP3 OH2 7692 0.108 3.033 3.530 0.4458 0.1216 -0.1910 14196TIP3 H1 7693 0.031 3.041 3.587 0.6030 -0.7557 0.1617 14196TIP3 H2 7694 0.181 3.057 3.586 0.6111 -0.8324 0.0287 14197TIP3 OH2 7695 1.361 9.931 1.301 0.1720 -0.4418 0.4806 14197TIP3 H1 7696 1.427 9.985 1.346 2.5344 -0.5965 -2.4270 14197TIP3 H2 7697 1.278 9.977 1.316 1.6177 2.3494 0.7123 14198TIP3 OH2 7698 0.565 4.188 10.858 0.1715 -0.7538 0.0578 14198TIP3 H1 7699 0.558 4.095 10.837 -0.7670 -1.2027 2.0787 14198TIP3 H2 7700 0.498 4.230 10.804 1.3853 -1.0366 -1.7406 14199TIP3 OH2 7701 9.835 6.283 9.790 0.1909 0.6202 0.2187 14199TIP3 H1 7702 9.851 6.334 9.711 -1.1945 2.4485 1.0291 14199TIP3 H2 7703 9.888 6.204 9.779 0.9618 1.3612 -1.9639 14200TIP3 OH2 7704 4.935 5.100 3.029 0.2725 0.3651 -0.6915 14200TIP3 H1 7705 5.026 5.102 3.058 0.1512 -2.1077 0.1248 14200TIP3 H2 7706 4.887 5.070 3.106 -1.2734 1.6609 -1.1056 14201TIP3 OH2 7707 4.760 1.922 1.437 -0.4221 -0.2935 0.5062 14201TIP3 H1 7708 4.772 1.870 1.516 0.5791 0.9721 1.2400 14201TIP3 H2 7709 4.665 1.924 1.423 -0.5533 -1.2423 1.1762 14202TIP3 OH2 7710 11.876 0.756 0.863 -0.0246 -0.0441 -0.1011 14202TIP3 H1 7711 11.781 0.753 0.854 0.0402 -0.2577 -0.8021 14202TIP3 H2 7712 11.892 0.743 0.956 -0.5880 -2.1572 -0.2436 14203TIP3 OH2 7713 1.006 11.112 1.450 0.2711 0.4666 0.1088 14203TIP3 H1 7714 1.100 11.098 1.448 0.2733 0.3482 0.7486 14203TIP3 H2 7715 0.969 11.028 1.475 0.0542 0.7074 0.6261 14204TIP3 OH2 7716 4.569 1.304 4.694 -0.3933 -0.5225 0.1180 14204TIP3 H1 7717 4.576 1.396 4.669 -0.2585 -1.1184 -2.1848 14204TIP3 H2 7718 4.626 1.296 4.771 -0.0168 1.2113 0.0496 14205TIP3 OH2 7719 3.714 11.759 11.900 0.3233 -0.4125 0.3238 14205TIP3 H1 7720 3.646 11.712 11.851 -0.6327 0.7463 0.5104 14205TIP3 H2 7721 3.698 11.736 11.992 0.6973 -0.7663 0.3068 14206TIP3 OH2 7722 10.161 0.689 13.491 0.0910 -0.0273 -0.1567 14206TIP3 H1 7723 10.251 0.685 13.524 0.8643 -1.4312 -2.1982 14206TIP3 H2 7724 10.124 0.603 13.511 -1.1901 0.8603 1.5222 14207TIP3 OH2 7725 5.054 10.864 8.648 0.0059 -0.0512 0.2668 14207TIP3 H1 7726 5.134 10.910 8.672 0.2822 -0.7523 0.7421 14207TIP3 H2 7727 4.984 10.919 8.683 0.2379 0.8889 -0.7010 14208TIP3 OH2 7728 6.889 8.993 12.378 0.5024 0.6029 -0.2387 14208TIP3 H1 7729 6.952 8.929 12.345 0.1147 -0.0788 0.3147 14208TIP3 H2 7730 6.892 9.065 12.315 -0.1632 -0.6291 -1.7408 14209TIP3 OH2 7731 3.316 1.067 4.472 0.2300 0.2153 -0.3473 14209TIP3 H1 7732 3.377 1.128 4.512 0.0756 0.4418 -0.4583 14209TIP3 H2 7733 3.294 1.005 4.542 1.4364 -0.5233 -0.5937 14210TIP3 OH2 7734 1.490 8.341 13.490 -0.3768 0.3582 0.0376 14210TIP3 H1 7735 1.415 8.296 13.529 0.5407 -1.7433 -0.4945 14210TIP3 H2 7736 1.467 8.350 13.398 -0.0564 -0.1947 -0.1055 14211TIP3 OH2 7737 0.401 5.391 12.147 0.2965 0.8577 0.3632 14211TIP3 H1 7738 0.321 5.375 12.097 1.1390 -0.0386 -0.7487 14211TIP3 H2 7739 0.427 5.480 12.124 -0.6402 1.3550 1.1458 14212TIP3 OH2 7740 6.814 1.521 11.496 0.1183 0.7790 -0.6945 14212TIP3 H1 7741 6.890 1.516 11.554 -0.2752 -0.0542 -0.2440 14212TIP3 H2 7742 6.851 1.509 11.408 0.1920 -3.1976 -0.2820 14213TIP3 OH2 7743 5.039 9.806 0.250 -0.1069 -0.3660 0.0366 14213TIP3 H1 7744 5.129 9.786 0.274 0.4446 0.3353 -1.3544 14213TIP3 H2 7745 5.034 9.788 0.156 -0.8713 1.4217 -0.3031 14214TIP3 OH2 7746 10.343 6.892 4.389 0.3095 0.2603 0.7856 14214TIP3 H1 7747 10.391 6.825 4.437 0.5722 0.5156 0.8765 14214TIP3 H2 7748 10.397 6.970 4.394 -0.3544 0.7029 1.3441 14215TIP3 OH2 7749 12.047 8.339 2.389 0.8688 -0.2828 0.4761 14215TIP3 H1 7750 12.109 8.267 2.381 0.5214 -0.3331 -3.0632 14215TIP3 H2 7751 11.963 8.302 2.362 0.7211 1.4052 -1.6120 14216TIP3 OH2 7752 6.286 5.882 12.628 0.2420 0.1264 -0.5393 14216TIP3 H1 7753 6.333 5.956 12.668 1.3937 -0.7731 -0.1748 14216TIP3 H2 7754 6.270 5.822 12.701 -2.2209 0.7233 -0.4921 14217TIP3 OH2 7755 5.176 9.788 13.323 -0.3489 -0.0938 -0.0877 14217TIP3 H1 7756 5.212 9.762 13.408 -0.9889 0.2627 0.3041 14217TIP3 H2 7757 5.252 9.815 13.272 0.0003 0.1249 0.5387 14218TIP3 OH2 7758 11.489 9.712 13.728 -0.1018 0.2031 -0.0410 14218TIP3 H1 7759 11.523 9.761 13.653 0.6601 0.5377 0.5139 14218TIP3 H2 7760 11.561 9.712 13.792 -0.2433 -1.2430 0.1593 14219TIP3 OH2 7761 9.411 3.954 13.364 -1.1242 -0.8535 -0.2765 14219TIP3 H1 7762 9.464 3.901 13.304 0.5593 2.2665 -1.8386 14219TIP3 H2 7763 9.321 3.927 13.348 -0.5946 -1.2824 -3.1566 14220TIP3 OH2 7764 11.119 7.429 14.023 -0.1832 0.3424 -0.4186 14220TIP3 H1 7765 11.188 7.384 14.072 0.2291 1.2464 -0.1499 14220TIP3 H2 7766 11.050 7.445 14.087 -2.7274 -4.4321 -1.5040 14221TIP3 OH2 7767 5.460 8.787 2.149 -0.6775 0.6789 0.1855 14221TIP3 H1 7768 5.461 8.692 2.148 0.5478 0.6682 -0.9196 14221TIP3 H2 7769 5.374 8.811 2.114 0.0530 -0.0634 -2.2947 14222TIP3 OH2 7770 3.660 1.852 5.060 -0.6375 -0.0231 -0.1479 14222TIP3 H1 7771 3.746 1.893 5.070 0.7408 -2.5562 -0.6793 14222TIP3 H2 7772 3.648 1.802 5.140 -1.7265 0.4210 -0.0182 14223TIP3 OH2 7773 9.205 0.791 1.471 -0.5583 0.3555 -0.1270 14223TIP3 H1 7774 9.291 0.814 1.504 -0.3363 2.2521 -1.8460 14223TIP3 H2 7775 9.215 0.787 1.376 -2.2933 0.3450 -0.3527 14224TIP3 OH2 7776 7.346 12.215 11.776 0.8394 0.0622 -0.2672 14224TIP3 H1 7777 7.316 0.024 11.718 -0.1399 -0.3596 -0.3015 14224TIP3 H2 7778 7.397 12.157 11.719 -0.6213 -0.6756 -0.8926 14225TIP3 OH2 7779 9.739 6.413 10.014 0.6405 0.6683 0.0411 14225TIP3 H1 7780 9.729 6.508 10.005 0.3773 0.5360 -1.1761 14225TIP3 H2 7781 9.794 6.387 9.940 1.0327 -0.0835 0.5874 14226TIP3 OH2 7782 7.662 8.706 0.120 1.0487 -0.6824 0.2155 14226TIP3 H1 7783 7.579 8.734 0.159 0.0030 -1.7263 -1.1042 14226TIP3 H2 7784 7.713 8.786 0.110 -0.2687 0.1700 0.0521 14227TIP3 OH2 7785 2.768 0.066 1.480 -0.0050 0.4781 0.1794 14227TIP3 H1 7786 2.710 0.036 1.550 0.4129 -0.3286 0.1950 14227TIP3 H2 7787 2.786 0.157 1.501 -0.3283 0.4002 0.8203 14228TIP3 OH2 7788 9.824 8.656 3.454 0.1564 0.3343 -0.8108 14228TIP3 H1 7789 9.821 8.560 3.449 -0.4681 0.1935 1.2937 14228TIP3 H2 7790 9.736 8.684 3.431 1.0168 0.6749 -4.2212 14229TIP3 OH2 7791 4.792 10.293 12.783 -0.2583 -0.1826 -0.1359 14229TIP3 H1 7792 4.711 10.337 12.757 -0.6771 -0.4509 0.6925 14229TIP3 H2 7793 4.832 10.266 12.701 -1.2342 -0.4496 -0.5311 14230TIP3 OH2 7794 11.979 1.707 11.128 0.1025 -0.1926 -0.3343 14230TIP3 H1 7795 12.011 1.765 11.058 1.2679 1.2573 1.3085 14230TIP3 H2 7796 11.885 1.722 11.131 0.2849 1.0451 -0.4474 14231TIP3 OH2 7797 11.587 1.264 4.377 -0.0816 0.2840 -0.0403 14231TIP3 H1 7798 11.639 1.284 4.454 0.0113 1.0835 -0.3067 14231TIP3 H2 7799 11.561 1.349 4.342 2.6283 0.1402 -2.8010 14232TIP3 OH2 7800 1.520 2.560 3.666 -0.6257 -0.2243 0.3478 14232TIP3 H1 7801 1.588 2.514 3.716 1.8004 1.3834 -1.2609 14232TIP3 H2 7802 1.568 2.616 3.606 -3.4148 -0.4222 -2.3074 14233TIP3 OH2 7803 5.133 5.819 4.955 -0.2150 -0.4639 0.0983 14233TIP3 H1 7804 5.105 5.898 4.909 0.6158 -0.0549 0.2744 14233TIP3 H2 7805 5.177 5.767 4.888 -0.2409 -0.5091 0.1163 14234TIP3 OH2 7806 1.277 9.633 2.875 0.5064 -0.3734 -0.3985 14234TIP3 H1 7807 1.212 9.659 2.940 -0.4863 0.4732 -1.6792 14234TIP3 H2 7808 1.280 9.537 2.880 -0.6799 -0.4037 -0.1717 14235TIP3 OH2 7809 2.933 3.120 0.950 -0.2833 0.0178 -0.3698 14235TIP3 H1 7810 2.843 3.110 0.981 0.3679 -1.5856 1.1586 14235TIP3 H2 7811 2.979 3.164 1.022 0.4697 -0.5391 -0.4907 14236TIP3 OH2 7812 8.962 2.166 9.052 0.0254 -0.6802 0.3269 14236TIP3 H1 7813 8.914 2.242 9.018 0.8599 -0.3159 -0.0569 14236TIP3 H2 7814 8.919 2.091 9.011 1.4668 -0.2266 -2.2167 14237TIP3 OH2 7815 7.646 6.764 10.426 -0.7089 0.7866 0.0278 14237TIP3 H1 7816 7.661 6.692 10.486 2.2404 1.8528 0.7537 14237TIP3 H2 7817 7.647 6.724 10.339 1.2668 -0.0961 0.3944 14238TIP3 OH2 7818 6.043 5.081 12.918 -0.2657 -0.5445 0.6590 14238TIP3 H1 7819 5.984 5.053 12.848 -1.4117 0.7881 1.0524 14238TIP3 H2 7820 6.006 5.043 12.997 -1.5044 1.4525 1.1149 14239TIP3 OH2 7821 11.275 9.652 0.911 -0.3074 -0.0521 -0.3495 14239TIP3 H1 7822 11.285 9.609 0.826 -1.8402 -0.6599 -0.2573 14239TIP3 H2 7823 11.273 9.581 0.974 0.9199 0.4048 0.2358 14240TIP3 OH2 7824 4.131 12.092 9.102 0.7874 -0.2140 -0.4455 14240TIP3 H1 7825 4.056 12.106 9.044 0.1051 -1.5400 0.0764 14240TIP3 H2 7826 4.195 12.046 9.048 0.3356 -1.0382 -0.2953 14241TIP3 OH2 7827 2.069 1.187 14.081 -0.0203 -0.8653 -0.7568 14241TIP3 H1 7828 1.985 1.229 14.099 0.6476 -0.0157 0.5555 14241TIP3 H2 7829 2.088 1.137 14.160 0.5563 -1.3170 -1.1749 14242TIP3 OH2 7830 9.353 8.850 4.248 0.3998 0.4966 -0.4790 14242TIP3 H1 7831 9.297 8.882 4.319 0.9213 -0.5468 0.4370 14242TIP3 H2 7832 9.414 8.922 4.231 -0.5584 1.2579 -0.7914 14243TIP3 OH2 7833 3.106 11.282 5.990 -0.0105 -0.2115 0.3400 14243TIP3 H1 7834 3.183 11.244 5.949 0.3097 1.0529 -0.3099 14243TIP3 H2 7835 3.039 11.280 5.921 0.0637 0.5217 0.2371 14244TIP3 OH2 7836 11.254 9.066 0.803 -0.7329 0.0487 -0.2556 14244TIP3 H1 7837 11.261 8.971 0.806 -1.1023 0.0552 1.6378 14244TIP3 H2 7838 11.341 9.097 0.830 -1.0810 0.2348 0.6663 14245TIP3 OH2 7839 0.302 5.511 0.858 -0.0723 0.4318 -0.1196 14245TIP3 H1 7840 0.383 5.527 0.810 -0.2482 -2.3474 -1.5377 14245TIP3 H2 7841 0.325 5.444 0.922 -0.2749 2.8191 2.6187 14246TIP3 OH2 7842 5.323 9.351 0.636 -0.6892 -0.2167 -0.5663 14246TIP3 H1 7843 5.347 9.435 0.676 -3.0624 -0.0685 0.7077 14246TIP3 H2 7844 5.237 9.331 0.672 -0.5437 -2.8250 -1.4810 14247TIP3 OH2 7845 6.963 11.133 13.054 -0.2655 -0.1470 0.0754 14247TIP3 H1 7846 6.973 11.108 13.145 -0.5187 0.3319 0.2382 14247TIP3 H2 7847 7.034 11.195 13.037 -1.1943 1.0514 0.4293 14248TIP3 OH2 7848 1.832 0.347 2.006 0.5653 0.4913 -0.4390 14248TIP3 H1 7849 1.753 0.317 2.052 0.4143 0.2602 -0.8402 14248TIP3 H2 7850 1.821 0.442 2.000 0.2246 0.4456 -0.6420 14249TIP3 OH2 7851 3.861 5.888 0.326 0.5977 0.3309 -0.5504 14249TIP3 H1 7852 3.897 5.814 0.276 -3.7000 -2.5154 0.0813 14249TIP3 H2 7853 3.806 5.935 0.264 0.6038 0.9532 -0.0988 14250TIP3 OH2 7854 4.902 11.270 12.860 1.0475 -0.2185 0.1372 14250TIP3 H1 7855 4.933 11.358 12.884 -1.7800 0.9102 0.0656 14250TIP3 H2 7856 4.865 11.235 12.942 0.0019 -0.3193 -0.3601 14251TIP3 OH2 7857 9.063 0.305 11.737 0.0419 0.0221 0.8516 14251TIP3 H1 7858 8.978 0.268 11.713 -0.0234 0.9407 -0.3854 14251TIP3 H2 7859 9.104 0.328 11.654 1.3165 0.0227 1.4596 14252TIP3 OH2 7860 1.891 0.337 1.283 0.0832 -0.1733 0.2250 14252TIP3 H1 7861 1.855 0.311 1.368 -2.1014 0.4499 -0.4663 14252TIP3 H2 7862 1.923 0.426 1.298 0.1627 -0.2465 0.5090 14253TIP3 OH2 7863 1.960 8.206 10.788 -0.2708 -0.0641 -0.0948 14253TIP3 H1 7864 1.903 8.266 10.740 -0.3507 -1.3921 -1.7629 14253TIP3 H2 7865 1.907 8.127 10.800 0.5367 -0.5809 0.1543 14254TIP3 OH2 7866 1.047 7.089 11.057 0.0127 0.4621 -0.1276 14254TIP3 H1 7867 1.010 7.056 10.975 0.4989 0.1458 -0.2239 14254TIP3 H2 7868 1.022 7.181 11.059 2.2738 1.2092 -1.9576 14255TIP3 OH2 7869 5.029 10.586 0.923 0.4537 0.7485 0.0593 14255TIP3 H1 7870 5.024 10.588 0.828 -0.2919 -2.1238 -0.0440 14255TIP3 H2 7871 5.118 10.556 0.942 0.3224 0.4666 0.2370 14256TIP3 OH2 7872 11.194 7.047 14.228 0.1125 -0.1955 0.2090 14256TIP3 H1 7873 11.158 7.037 14.140 -0.5783 -0.0390 0.4682 14256TIP3 H2 7874 11.191 6.958 0.031 -1.7066 0.0891 0.8602 14257TIP3 OH2 7875 2.321 8.232 4.248 0.3405 -0.0911 0.2080 14257TIP3 H1 7876 2.415 8.252 4.242 0.1113 1.3330 0.9994 14257TIP3 H2 7877 2.306 8.213 4.340 -0.2600 0.2159 0.1743 14258TIP3 OH2 7878 11.929 10.889 3.261 0.2335 0.3843 -0.3260 14258TIP3 H1 7879 11.883 10.958 3.212 -0.0964 -1.1167 -2.2426 14258TIP3 H2 7880 12.018 10.921 3.270 0.6759 0.1842 -3.1619 14259TIP3 OH2 7881 0.317 5.684 0.034 -0.5956 -0.6209 0.0262 14259TIP3 H1 7882 0.337 5.709 14.177 -1.6571 -0.3728 -0.1548 14259TIP3 H2 7883 0.369 5.605 0.048 -0.0916 -0.4263 -0.6603 14260TIP3 OH2 7884 6.033 12.026 2.688 0.1026 0.6106 0.0310 14260TIP3 H1 7885 6.105 12.041 2.626 1.2427 -0.8560 0.9284 14260TIP3 H2 7886 6.076 12.025 2.774 -1.1336 0.5310 0.6707 14261TIP3 OH2 7887 8.772 10.810 11.341 0.3082 0.2944 -0.0689 14261TIP3 H1 7888 8.788 10.795 11.434 0.2940 0.7160 0.0029 14261TIP3 H2 7889 8.828 10.747 11.296 0.4189 0.1859 0.2206 14262TIP3 OH2 7890 9.878 3.158 11.155 0.0983 0.2549 0.0802 14262TIP3 H1 7891 9.946 3.104 11.195 -1.0668 0.4535 2.5310 14262TIP3 H2 7892 9.836 3.202 11.228 -0.9747 2.1818 -1.5886 14263TIP3 OH2 7893 3.542 0.450 3.436 0.1377 0.6854 0.3631 14263TIP3 H1 7894 3.569 0.508 3.365 -0.2183 2.2356 1.4454 14263TIP3 H2 7895 3.483 0.387 3.396 0.0498 1.4512 -0.7264 14264TIP3 OH2 7896 10.477 0.827 0.389 0.2938 0.0241 0.6482 14264TIP3 H1 7897 10.550 0.782 0.431 -0.0099 0.7201 1.9599 14264TIP3 H2 7898 10.509 0.917 0.376 0.8173 -0.4360 -1.7478 14265TIP3 OH2 7899 10.635 6.738 12.098 -0.1411 0.3346 -0.1729 14265TIP3 H1 7900 10.615 6.805 12.164 0.5059 0.0225 0.3563 14265TIP3 H2 7901 10.599 6.657 12.133 -0.6666 0.3419 -0.6777 14266TIP3 OH2 7902 11.826 5.721 11.266 -0.0716 -0.5398 0.5001 14266TIP3 H1 7903 11.866 5.685 11.345 -0.4457 -1.7685 0.1566 14266TIP3 H2 7904 11.767 5.652 11.236 -0.8223 0.3768 -0.1993 14267TIP3 OH2 7905 8.465 10.858 10.706 0.5036 0.3417 0.7482 14267TIP3 H1 7906 8.437 10.949 10.692 0.4022 0.2949 0.6468 14267TIP3 H2 7907 8.495 10.829 10.619 0.0344 0.1068 0.6640 14268TIP3 OH2 7908 6.843 4.029 13.708 -0.2586 -0.0501 -0.0273 14268TIP3 H1 7909 6.825 4.113 13.750 -0.6647 -0.2584 0.2160 14268TIP3 H2 7910 6.860 3.969 13.780 -2.3280 -0.7401 -0.0642 14269TIP3 OH2 7911 3.916 4.830 9.636 0.3569 -0.1783 0.4893 14269TIP3 H1 7912 3.843 4.813 9.577 0.1062 0.6605 0.5363 14269TIP3 H2 7913 3.876 4.842 9.722 0.7589 -1.7668 0.9195 14270TIP3 OH2 7914 8.106 7.854 2.399 0.7484 -0.1773 0.6633 14270TIP3 H1 7915 8.058 7.936 2.391 -0.1476 -0.7901 -0.7640 14270TIP3 H2 7916 8.129 7.830 2.309 -1.4190 -2.8283 0.6751 14271TIP3 OH2 7917 9.856 6.859 4.050 -0.5060 0.0362 -0.4370 14271TIP3 H1 7918 9.809 6.777 4.065 -1.3516 0.9054 2.1495 14271TIP3 H2 7919 9.947 6.839 4.071 -0.6433 -0.3280 -0.1664 14272TIP3 OH2 7920 10.463 1.626 9.591 1.0447 0.1781 0.1290 14272TIP3 H1 7921 10.475 1.638 9.497 0.0532 0.6742 0.0440 14272TIP3 H2 7922 10.538 1.575 9.620 0.1693 -2.0959 -1.3607 14273TIP3 OH2 7923 11.243 2.312 4.584 -0.0165 0.3097 0.1935 14273TIP3 H1 7924 11.283 2.229 4.609 -1.3131 -0.4553 -0.1780 14273TIP3 H2 7925 11.261 2.320 4.490 1.1709 1.0822 0.4633 14274TIP3 OH2 7926 10.320 2.933 12.579 0.6669 -0.2754 0.3272 14274TIP3 H1 7927 10.255 3.000 12.601 1.8671 0.9025 0.4058 14274TIP3 H2 7928 10.379 2.931 12.655 0.6387 -1.4610 0.3370 14275TIP3 OH2 7929 11.323 2.560 9.075 0.9466 -0.6394 0.2605 14275TIP3 H1 7930 11.295 2.520 8.992 0.6316 -3.0825 1.4659 14275TIP3 H2 7931 11.290 2.649 9.070 -0.2265 -1.1140 -1.6980 14276TIP3 OH2 7932 10.125 0.053 10.332 0.3144 -0.2604 -0.2349 14276TIP3 H1 7933 10.180 0.044 10.410 0.1292 1.4252 0.1287 14276TIP3 H2 7934 10.115 0.148 10.321 -1.7567 -0.5106 -0.8226 14277TIP3 OH2 7935 11.285 2.390 5.641 0.5357 0.4941 -0.3504 14277TIP3 H1 7936 11.278 2.304 5.682 0.3256 0.8011 0.2663 14277TIP3 H2 7937 11.194 2.415 5.622 0.4425 1.3553 1.1107 14278TIP3 OH2 7938 1.896 3.700 10.314 -0.6388 -0.4258 -0.5270 14278TIP3 H1 7939 1.950 3.627 10.344 1.8287 1.2768 -0.5401 14278TIP3 H2 7940 1.850 3.729 10.393 0.9469 0.0474 0.2700 14279TIP3 OH2 7941 4.820 5.127 3.868 0.2941 0.2584 -0.2184 14279TIP3 H1 7942 4.735 5.143 3.827 1.0247 -0.2938 -2.0351 14279TIP3 H2 7943 4.812 5.039 3.906 0.2299 -0.0288 -0.8867 14280TIP3 OH2 7944 0.489 9.799 9.035 -0.2459 -0.1210 -0.0773 14280TIP3 H1 7945 0.550 9.866 9.006 -1.8352 1.7929 0.7793 14280TIP3 H2 7946 0.404 9.843 9.039 -1.3512 -2.1474 0.6993 14281TIP3 OH2 7947 11.527 3.201 1.922 0.3327 0.1803 -0.2075 14281TIP3 H1 7948 11.495 3.169 2.007 0.0623 -0.8787 -0.6949 14281TIP3 H2 7949 11.448 3.208 1.868 0.4911 0.9484 -0.3474 14282TIP3 OH2 7950 3.918 1.426 3.244 0.3326 -0.2366 -0.1565 14282TIP3 H1 7951 3.916 1.450 3.336 -1.2425 0.0130 -0.2416 14282TIP3 H2 7952 4.007 1.393 3.230 0.3928 -0.8740 1.5886 14283TIP3 OH2 7953 2.526 4.584 11.944 -0.1180 0.5514 0.2315 14283TIP3 H1 7954 2.480 4.501 11.954 3.3430 -1.6984 -0.9032 14283TIP3 H2 7955 2.501 4.635 12.021 -2.8179 -1.2396 0.6720 14284TIP3 OH2 7956 3.444 12.057 9.882 -0.0643 -0.2051 0.1018 14284TIP3 H1 7957 3.434 11.970 9.843 0.9603 -1.1759 1.8823 14284TIP3 H2 7958 3.378 12.059 9.951 0.1712 0.2809 0.3125 14285TIP3 OH2 7959 11.659 11.425 14.062 0.5325 0.1892 -0.1916 14285TIP3 H1 7960 11.616 11.490 14.118 0.0730 1.1195 -1.5717 14285TIP3 H2 7961 11.614 11.343 14.081 2.0893 -0.1349 2.6925 14286TIP3 OH2 7962 3.703 12.131 10.854 0.0210 0.1139 0.0576 14286TIP3 H1 7963 3.632 12.144 10.917 0.9941 2.1027 0.8444 14286TIP3 H2 7964 3.777 12.103 10.908 0.1458 -0.8883 -0.6108 14287TIP3 OH2 7965 4.320 5.271 2.229 -0.4446 0.2029 -0.0130 14287TIP3 H1 7966 4.265 5.210 2.180 2.0169 -1.3867 -0.9769 14287TIP3 H2 7967 4.280 5.357 2.215 -2.8148 -0.8696 -0.3631 14288TIP3 OH2 7968 1.974 4.294 2.053 -0.0783 0.4236 -0.2124 14288TIP3 H1 7969 2.014 4.325 1.972 -0.1352 0.0650 -0.3782 14288TIP3 H2 7970 1.901 4.354 2.069 1.2714 1.8686 0.7688 14289TIP3 OH2 7971 0.299 2.113 1.430 -0.5293 -0.0844 0.1667 14289TIP3 H1 7972 0.213 2.155 1.434 -0.2748 0.4749 -0.1723 14289TIP3 H2 7973 0.298 2.049 1.501 -1.0672 0.2224 0.4381 14290TIP3 OH2 7974 0.317 9.386 5.350 0.1967 -0.2212 -0.5147 14290TIP3 H1 7975 0.377 9.312 5.351 1.2154 0.5662 -1.1256 14290TIP3 H2 7976 0.372 9.463 5.364 -0.7605 0.4763 -0.4017 14291TIP3 OH2 7977 1.947 8.947 0.878 0.6768 1.0463 -0.3449 14291TIP3 H1 7978 1.973 9.039 0.870 3.1736 0.4259 -0.1159 14291TIP3 H2 7979 1.984 8.919 0.961 0.1021 -0.2220 -0.5001 14292TIP3 OH2 7980 8.773 10.307 3.581 -0.1030 -0.1229 0.0938 14292TIP3 H1 7981 8.727 10.380 3.540 -1.3238 -0.1633 1.3128 14292TIP3 H2 7982 8.708 10.267 3.638 1.2456 -0.6874 1.2871 14293TIP3 OH2 7983 12.152 8.800 2.013 -0.4996 -0.5814 0.0029 14293TIP3 H1 7984 12.147 8.711 2.047 -0.7564 -1.7556 -2.8374 14293TIP3 H2 7985 12.062 8.823 1.991 -0.4356 0.4178 0.6957 14294TIP3 OH2 7986 7.369 8.512 11.727 -0.1890 0.4523 0.3713 14294TIP3 H1 7987 7.392 8.427 11.765 -0.3632 0.1606 -0.1677 14294TIP3 H2 7988 7.376 8.574 11.800 -2.6134 -0.4178 1.4398 14295TIP3 OH2 7989 6.459 0.766 2.719 -0.1419 -0.3372 -0.1775 14295TIP3 H1 7990 6.522 0.807 2.778 -1.3305 1.4868 -0.1009 14295TIP3 H2 7991 6.379 0.818 2.728 -0.9561 -1.1670 -1.9876 14296TIP3 OH2 7992 1.042 1.317 0.087 -0.3552 -0.7543 -0.3062 14296TIP3 H1 7993 1.073 1.336 0.175 2.2442 -1.7273 -0.8992 14296TIP3 H2 7994 0.951 1.292 0.098 -0.4520 0.3157 1.9201 14297TIP3 OH2 7995 9.751 3.296 4.993 -0.4933 -0.2961 0.5441 14297TIP3 H1 7996 9.751 3.201 4.989 -0.7505 -0.2755 -0.0665 14297TIP3 H2 7997 9.722 3.324 4.906 -0.5160 0.3372 0.7475 14298TIP3 OH2 7998 11.510 9.837 3.587 -0.0486 0.5869 0.1105 14298TIP3 H1 7999 11.575 9.773 3.614 -1.1618 -0.8199 -0.4547 14298TIP3 H2 8000 11.481 9.808 3.501 -0.4824 1.9435 -0.2322 14299TIP3 OH2 8001 6.800 9.648 8.726 -0.3913 0.0853 -0.3497 14299TIP3 H1 8002 6.759 9.576 8.678 0.9637 -1.5405 0.8053 14299TIP3 H2 8003 6.888 9.655 8.689 0.3403 -0.5609 1.1529 14300TIP3 OH2 8004 1.763 8.404 10.718 0.3351 -0.0179 -0.4384 14300TIP3 H1 8005 1.744 8.447 10.635 -0.9470 -0.2156 -0.2587 14300TIP3 H2 8006 1.821 8.465 10.764 -1.4686 1.5961 -0.1686 14301TIP3 OH2 8007 2.310 4.175 3.979 -0.1252 0.2112 -0.0984 14301TIP3 H1 8008 2.346 4.220 3.902 0.6754 0.2841 0.3024 14301TIP3 H2 8009 2.387 4.147 4.028 -0.6278 -0.0594 0.5501 14302TIP3 OH2 8010 0.308 5.472 11.041 -0.7256 -0.4246 0.1237 14302TIP3 H1 8011 0.375 5.540 11.032 -2.1748 1.3349 1.5918 14302TIP3 H2 8012 0.317 5.441 11.130 0.0252 -2.3693 -0.5869 14303TIP3 OH2 8013 11.836 4.335 2.344 0.4021 0.8111 0.0581 14303TIP3 H1 8014 11.889 4.405 2.307 1.6215 0.8578 1.7898 14303TIP3 H2 8015 11.881 4.255 2.317 -0.2521 0.7080 -0.8015 14304TIP3 OH2 8016 2.857 6.099 13.955 -0.2585 0.3923 -0.1905 14304TIP3 H1 8017 2.932 6.040 13.950 -0.4332 0.2602 -3.7249 14304TIP3 H2 8018 2.781 6.042 13.949 -0.5462 0.7546 -0.0511 14305TIP3 OH2 8019 6.533 11.720 9.108 0.5784 -0.4573 0.2708 14305TIP3 H1 8020 6.471 11.779 9.066 1.1445 0.5214 0.7694 14305TIP3 H2 8021 6.513 11.634 9.071 -0.2583 0.0409 -0.4815 14306TIP3 OH2 8022 5.391 5.905 0.129 -0.5438 -0.1150 0.2145 14306TIP3 H1 8023 5.459 5.971 0.111 -1.4715 0.8747 0.2546 14306TIP3 H2 8024 5.440 5.830 0.163 0.7476 -0.2048 -1.6620 14307TIP3 OH2 8025 4.493 11.622 4.410 0.7876 -0.3694 0.0320 14307TIP3 H1 8026 4.459 11.705 4.377 0.4308 -0.3212 0.5102 14307TIP3 H2 8027 4.534 11.581 4.334 0.0726 -0.2209 -0.4400 14308TIP3 OH2 8028 9.148 10.610 1.312 0.4677 0.8507 0.1927 14308TIP3 H1 8029 9.211 10.550 1.352 0.4174 1.2697 0.9235 14308TIP3 H2 8030 9.201 10.677 1.269 0.5202 0.8022 0.1827 14309TIP3 OH2 8031 10.977 2.812 8.802 0.1017 -0.0051 0.4614 14309TIP3 H1 8032 11.047 2.868 8.767 -1.1599 0.9727 -0.6088 14309TIP3 H2 8033 10.920 2.873 8.849 -1.3612 -0.3618 -0.8086 14310TIP3 OH2 8034 9.059 9.156 1.277 0.2025 0.0456 0.3456 14310TIP3 H1 8035 9.128 9.222 1.285 -0.5983 0.9666 -0.0319 14310TIP3 H2 8036 9.081 9.090 1.342 0.6258 1.0669 1.2679 14311TIP3 OH2 8037 4.432 7.456 10.028 -0.0900 0.3043 -0.3153 14311TIP3 H1 8038 4.388 7.540 10.016 1.4756 1.1635 -0.1999 14311TIP3 H2 8039 4.442 7.447 10.123 -0.5985 -0.2084 -0.3044 14312TIP3 OH2 8040 9.372 4.586 3.860 0.0649 -0.5959 -0.3581 14312TIP3 H1 8041 9.364 4.654 3.793 -0.8188 -0.7649 -0.4293 14312TIP3 H2 8042 9.358 4.504 3.813 -1.1224 -0.6827 0.1214 14313TIP3 OH2 8043 5.272 1.312 12.942 -0.3357 -0.0930 0.0846 14313TIP3 H1 8044 5.348 1.366 12.925 -0.1477 -0.6978 -1.0939 14313TIP3 H2 8045 5.301 1.249 13.008 -0.1580 0.3761 0.4589 14314TIP3 OH2 8046 3.446 7.035 0.250 0.1470 -0.1480 0.6036 14314TIP3 H1 8047 3.394 6.955 0.246 1.1689 -0.7836 -0.8306 14314TIP3 H2 8048 3.421 7.085 0.172 1.4535 -0.3448 0.0252 14315TIP3 OH2 8049 5.993 6.009 12.676 0.6176 -0.1180 0.4985 14315TIP3 H1 8050 5.969 5.939 12.616 -1.6227 0.6653 0.3892 14315TIP3 H2 8051 6.048 6.068 12.624 1.2359 -0.9761 0.1542 14316TIP3 OH2 8052 11.930 0.773 2.583 0.0271 0.4905 -0.0685 14316TIP3 H1 8053 11.984 0.721 2.643 0.3098 -0.6054 -1.2154 14316TIP3 H2 8054 11.899 0.846 2.635 -0.5185 -0.9199 1.6690 14317TIP3 OH2 8055 1.682 2.368 4.401 0.6967 -0.7503 0.5761 14317TIP3 H1 8056 1.684 2.454 4.359 -0.4123 -1.2723 -0.5994 14317TIP3 H2 8057 1.758 2.368 4.458 1.1946 0.6916 -0.0357 14318TIP3 OH2 8058 11.445 4.053 1.905 0.0077 -0.0690 -0.1324 14318TIP3 H1 8059 11.351 4.045 1.888 0.0827 -1.3452 -0.0312 14318TIP3 H2 8060 11.469 3.970 1.947 1.2352 0.1239 -0.4127 14319TIP3 OH2 8061 10.395 3.481 1.290 0.2643 -0.0314 -0.2990 14319TIP3 H1 8062 10.317 3.537 1.293 -0.2471 -0.7008 -0.7470 14319TIP3 H2 8063 10.468 3.541 1.306 -0.3516 0.5783 0.2788 14320TIP3 OH2 8064 1.769 0.693 3.638 0.9197 0.2496 0.1254 14320TIP3 H1 8065 1.732 0.723 3.555 1.6053 -0.8097 -0.5900 14320TIP3 H2 8066 1.808 0.771 3.677 -2.2941 1.5448 1.1256 14321TIP3 OH2 8067 5.956 6.259 13.453 -0.2843 -0.0583 0.1713 14321TIP3 H1 8068 5.892 6.319 13.415 -0.6921 0.4250 1.5855 14321TIP3 H2 8069 6.009 6.313 13.511 0.3577 -0.7715 0.2742 14322TIP3 OH2 8070 6.346 10.951 2.350 0.0044 0.5849 -0.0547 14322TIP3 H1 8071 6.402 11.008 2.297 1.1786 -0.2394 0.2506 14322TIP3 H2 8072 6.325 10.878 2.291 -0.1517 0.5422 0.0548 14323TIP3 OH2 8073 2.438 1.902 11.441 -0.0059 -0.4563 -0.4793 14323TIP3 H1 8074 2.492 1.902 11.362 1.1030 2.0009 0.1754 14323TIP3 H2 8075 2.357 1.858 11.416 -0.0916 1.1081 -3.2699 14324TIP3 OH2 8076 5.049 6.545 0.400 -0.0017 0.3863 -0.3875 14324TIP3 H1 8077 5.099 6.468 0.373 0.9808 1.2855 -1.2356 14324TIP3 H2 8078 4.977 6.510 0.452 0.7232 -1.0583 -0.3061 14325TIP3 OH2 8079 7.741 0.217 2.034 -0.5569 -0.0280 0.0665 14325TIP3 H1 8080 7.773 0.129 2.010 -0.0751 -0.2043 1.2854 14325TIP3 H2 8081 7.698 0.249 1.955 -0.0593 -1.0552 -0.6459 14326TIP3 OH2 8082 1.163 4.477 12.662 0.0638 0.7434 0.7908 14326TIP3 H1 8083 1.240 4.494 12.717 -1.2421 0.0871 2.9556 14326TIP3 H2 8084 1.089 4.491 12.721 -1.5128 1.6313 -1.3014 14327TIP3 OH2 8085 3.067 0.352 9.506 0.0564 0.0261 0.3885 14327TIP3 H1 8086 3.037 0.417 9.444 2.6262 0.8109 -0.1352 14327TIP3 H2 8087 3.020 0.373 9.587 -0.5303 1.3500 -0.2620 14328TIP3 OH2 8088 1.354 3.536 12.931 -0.1000 0.1690 0.7596 14328TIP3 H1 8089 1.273 3.496 12.898 -0.0171 1.1609 -0.7475 14328TIP3 H2 8090 1.407 3.461 12.961 -1.2992 -0.5411 1.1864 14329TIP3 OH2 8091 9.476 0.840 0.283 0.4105 -0.2520 0.6434 14329TIP3 H1 8092 9.550 0.898 0.265 0.8044 -0.4856 1.4392 14329TIP3 H2 8093 9.428 0.835 0.200 0.4932 1.0160 0.5052 14330TIP3 OH2 8094 10.706 1.422 1.829 0.7038 -0.6954 -0.4586 14330TIP3 H1 8095 10.795 1.456 1.837 -0.1193 1.5124 0.0970 14330TIP3 H2 8096 10.663 1.479 1.765 -0.6563 -0.8940 0.2222 14331TIP3 OH2 8097 1.621 5.241 4.247 -0.2166 0.1773 0.1823 14331TIP3 H1 8098 1.543 5.294 4.262 -0.5908 -0.0444 -0.9044 14331TIP3 H2 8099 1.688 5.279 4.304 0.2130 3.2972 -2.1481 14332TIP3 OH2 8100 9.245 4.341 1.907 0.2665 0.2506 0.4142 14332TIP3 H1 8101 9.246 4.250 1.878 1.7511 0.0680 0.9483 14332TIP3 H2 8102 9.176 4.344 1.972 -0.3142 -0.3082 -0.1617 14333TIP3 OH2 8103 0.290 9.033 4.611 0.2070 0.0453 0.3816 14333TIP3 H1 8104 0.343 9.066 4.538 0.0070 0.0897 0.2563 14333TIP3 H2 8105 0.354 9.004 4.676 0.4649 -2.4678 -0.8757 14334TIP3 OH2 8106 5.202 8.253 12.350 0.7512 0.7068 -0.3317 14334TIP3 H1 8107 5.143 8.223 12.281 -0.5957 0.0033 1.0855 14334TIP3 H2 8108 5.286 8.212 12.328 0.3843 0.5622 -1.5851 14335TIP3 OH2 8109 8.239 2.285 3.626 -0.2560 -0.0075 0.0555 14335TIP3 H1 8110 8.180 2.281 3.551 -0.6272 0.9117 0.2893 14335TIP3 H2 8111 8.182 2.270 3.702 -0.1681 0.7409 0.2729 14336TIP3 OH2 8112 10.279 10.497 2.075 0.6987 -0.4924 0.6921 14336TIP3 H1 8113 10.222 10.431 2.113 1.5652 -2.1478 -0.7225 14336TIP3 H2 8114 10.304 10.461 1.990 0.1318 2.2886 -0.7832 14337TIP3 OH2 8115 5.525 1.086 9.452 -0.8553 -0.4437 -0.3235 14337TIP3 H1 8116 5.614 1.122 9.451 -1.6016 1.6586 0.6469 14337TIP3 H2 8117 5.536 0.992 9.462 1.2862 -0.0661 1.7483 14338TIP3 OH2 8118 4.162 2.177 5.050 -0.1461 0.0736 0.0982 14338TIP3 H1 8119 4.102 2.248 5.073 -0.6311 -1.1769 3.2091 14338TIP3 H2 8120 4.109 2.118 4.997 -0.6776 0.5455 0.0877 14339TIP3 OH2 8121 7.745 6.365 6.913 -0.2284 0.2546 0.6316 14339TIP3 H1 8122 7.794 6.432 6.960 1.4369 -0.4526 -0.0113 14339TIP3 H2 8123 7.657 6.367 6.952 -0.4021 3.1238 0.2875 14340TIP3 OH2 8124 2.785 9.144 0.204 -0.5811 -0.3470 0.3515 14340TIP3 H1 8125 2.819 9.217 0.152 1.1649 -0.4605 1.2636 14340TIP3 H2 8126 2.769 9.075 0.140 -4.2739 1.3424 -0.8806 14341TIP3 OH2 8127 9.102 8.968 10.465 0.3319 -0.2009 0.0306 14341TIP3 H1 8128 9.112 8.877 10.438 1.7477 -0.0765 0.0847 14341TIP3 H2 8129 9.011 8.989 10.444 0.6992 -0.8048 -2.5085 14342TIP3 OH2 8130 11.393 0.470 2.623 0.3119 0.3334 -0.0368 14342TIP3 H1 8131 11.349 0.550 2.593 1.6390 1.0281 -0.1893 14342TIP3 H2 8132 11.462 0.502 2.681 1.0442 -0.6936 -0.3326 14343TIP3 OH2 8133 2.649 3.316 11.777 0.0168 -0.2848 -0.0487 14343TIP3 H1 8134 2.587 3.362 11.833 1.7316 0.7412 1.1281 14343TIP3 H2 8135 2.650 3.366 11.695 -0.3991 -0.0744 0.0734 14344TIP3 OH2 8136 10.511 9.359 13.365 0.6657 0.4255 0.1025 14344TIP3 H1 8137 10.568 9.325 13.434 0.7119 -1.3176 -0.7414 14344TIP3 H2 8138 10.424 9.324 13.387 0.5125 0.5810 -0.2523 14345TIP3 OH2 8139 8.003 10.523 10.038 -0.0056 0.2102 -0.3361 14345TIP3 H1 8140 8.094 10.499 10.056 -0.1693 -1.8251 -1.9024 14345TIP3 H2 8141 7.956 10.440 10.038 -1.2054 0.7886 -2.9638 14346TIP3 OH2 8142 3.002 0.181 1.777 -0.4259 0.1335 -0.1506 14346TIP3 H1 8143 3.022 0.263 1.824 2.2059 0.9517 -2.4055 14346TIP3 H2 8144 2.961 0.210 1.695 -1.2889 -0.9915 -0.1418 14347TIP3 OH2 8145 9.538 3.079 12.074 -0.6290 -0.1525 0.0087 14347TIP3 H1 8146 9.457 3.028 12.064 -1.4516 0.8771 1.1268 14347TIP3 H2 8147 9.548 3.123 11.989 -1.0041 -0.6356 -0.2923 14348TIP3 OH2 8148 1.172 11.636 0.927 -0.2593 0.1583 -0.2401 14348TIP3 H1 8149 1.263 11.608 0.936 0.4245 1.7386 -1.7738 14348TIP3 H2 8150 1.129 11.564 0.881 -0.3188 -1.4383 2.1016 14349TIP3 OH2 8151 1.906 9.138 11.585 -0.3977 0.0396 0.1473 14349TIP3 H1 8152 1.867 9.062 11.542 -0.4845 0.6264 -0.8447 14349TIP3 H2 8153 1.833 9.181 11.629 -0.6347 0.3814 -0.5662 14350TIP3 OH2 8154 5.889 0.320 1.000 0.2219 -0.8146 -0.4914 14350TIP3 H1 8155 5.866 0.295 0.911 0.5389 -1.0199 -0.5169 14350TIP3 H2 8156 5.984 0.331 0.997 0.1944 -0.5154 -0.2554 14351TIP3 OH2 8157 10.346 9.765 14.110 -0.0245 -0.0594 0.8583 14351TIP3 H1 8158 10.392 9.729 14.035 -2.1440 0.7250 -0.9148 14351TIP3 H2 8159 10.285 9.695 14.136 -0.6935 0.4082 0.5573 14352TIP3 OH2 8160 0.418 4.863 11.381 0.2590 0.3125 0.0933 14352TIP3 H1 8161 0.513 4.878 11.387 0.3436 -0.7945 2.8736 14352TIP3 H2 8162 0.380 4.923 11.445 -0.8247 -0.1028 -0.1351 14353TIP3 OH2 8163 9.996 10.110 11.505 0.2689 -0.3121 0.2357 14353TIP3 H1 8164 10.084 10.090 11.539 0.5639 1.1890 0.4286 14353TIP3 H2 8165 10.008 10.117 11.411 0.4334 0.1666 0.2866 14354TIP3 OH2 8166 7.224 9.386 4.305 0.7622 -0.2197 -0.1414 14354TIP3 H1 8167 7.135 9.369 4.334 0.4662 1.6121 0.1835 14354TIP3 H2 8168 7.279 9.348 4.373 0.2168 -0.9022 -0.0735 14355TIP3 OH2 8169 5.063 4.002 0.231 -0.0412 -0.1668 0.1423 14355TIP3 H1 8170 5.158 4.010 0.220 0.0533 1.5234 1.6010 14355TIP3 H2 8171 5.048 3.908 0.240 1.3857 -0.5253 -0.8421 14356TIP3 OH2 8172 6.340 2.570 9.017 -0.2204 0.7365 -0.5306 14356TIP3 H1 8173 6.310 2.604 9.101 -0.6637 -0.1682 -0.3060 14356TIP3 H2 8174 6.274 2.598 8.954 0.0935 1.3856 -0.5746 14357TIP3 OH2 8175 11.251 3.740 4.130 0.3801 0.1653 -0.3218 14357TIP3 H1 8176 11.241 3.694 4.047 0.3189 1.1230 -0.8607 14357TIP3 H2 8177 11.315 3.809 4.111 1.9985 -0.9023 0.9851 14358TIP3 OH2 8178 9.470 2.495 13.825 0.5313 -0.6871 0.6219 14358TIP3 H1 8179 9.505 2.420 13.777 5.2205 1.6741 -0.2893 14358TIP3 H2 8180 9.469 2.468 13.916 0.4070 -2.4017 0.1347 14359TIP3 OH2 8181 10.647 1.817 5.033 0.2206 0.2569 -0.0549 14359TIP3 H1 8182 10.569 1.864 5.063 -0.3227 -0.4021 -0.3976 14359TIP3 H2 8183 10.651 1.739 5.090 -0.3985 -0.6242 -1.1821 14360TIP3 OH2 8184 6.740 11.726 13.479 0.1312 0.4714 0.1335 14360TIP3 H1 8185 6.811 11.662 13.486 -0.2161 -0.1070 -1.2676 14360TIP3 H2 8186 6.689 11.697 13.403 -0.6431 1.8271 0.1057 14361TIP3 OH2 8187 2.378 10.662 14.041 -0.0909 -0.2960 0.5676 14361TIP3 H1 8188 2.457 10.608 14.035 0.6105 0.7284 0.3840 14361TIP3 H2 8189 2.341 10.662 13.953 2.3111 3.0119 -0.6300 14362TIP3 OH2 8190 9.817 7.499 10.799 0.6746 -0.5712 -0.0724 14362TIP3 H1 8191 9.747 7.538 10.746 1.3013 -1.6050 -1.7513 14362TIP3 H2 8192 9.848 7.571 10.853 -2.3217 -0.3086 1.5115 14363TIP3 OH2 8193 9.854 9.296 4.552 0.3457 -0.1701 -0.1707 14363TIP3 H1 8194 9.902 9.246 4.486 -0.6879 2.8795 -3.5458 14363TIP3 H2 8195 9.792 9.349 4.502 -3.1359 -0.2042 3.5908 14364TIP3 OH2 8196 2.768 11.651 12.777 -0.7874 -0.0177 -0.6722 14364TIP3 H1 8197 2.706 11.578 12.765 -1.6921 0.6551 -0.2235 14364TIP3 H2 8198 2.737 11.719 12.717 -0.2668 0.1956 -0.7012 14365TIP3 OH2 8199 5.314 5.411 2.257 0.0083 -0.3425 -0.0778 14365TIP3 H1 8200 5.367 5.463 2.196 1.1939 1.1243 2.0641 14365TIP3 H2 8201 5.310 5.324 2.216 3.9444 -0.5236 -0.5458 14366TIP3 OH2 8202 4.245 2.455 2.586 -0.0240 0.5523 -0.5239 14366TIP3 H1 8203 4.308 2.442 2.515 -0.4870 0.6528 -0.9602 14366TIP3 H2 8204 4.293 2.431 2.665 0.5444 0.5708 -0.8543 14367TIP3 OH2 8205 11.043 1.999 4.841 0.0667 -0.0038 -0.4437 14367TIP3 H1 8206 11.098 2.070 4.873 -0.5369 0.6652 -0.8602 14367TIP3 H2 8207 10.955 2.036 4.837 -0.8201 -1.6354 2.0736 14368TIP3 OH2 8208 1.569 7.080 2.336 0.3911 0.0156 0.1219 14368TIP3 H1 8209 1.475 7.063 2.344 0.1784 0.3253 -1.3347 14368TIP3 H2 8210 1.605 6.997 2.304 0.1432 0.6852 -2.0467 14369TIP3 OH2 8211 9.175 5.071 4.249 0.3739 0.3140 -0.4351 14369TIP3 H1 8212 9.137 5.159 4.245 -0.7989 -0.1061 0.7775 14369TIP3 H2 8213 9.116 5.022 4.306 1.3890 -1.0815 -0.5350 14370TIP3 OH2 8214 9.527 2.421 0.866 0.4519 0.3564 -0.1214 14370TIP3 H1 8215 9.617 2.450 0.881 0.6017 1.5334 -2.7171 14370TIP3 H2 8216 9.476 2.502 0.866 0.0641 0.1773 -2.5022 14371TIP3 OH2 8217 4.269 9.904 3.778 0.5462 -0.0961 -0.4207 14371TIP3 H1 8218 4.176 9.899 3.799 0.4014 2.2348 -0.2224 14371TIP3 H2 8219 4.286 9.825 3.726 -1.3985 -0.8544 0.0015 14372TIP3 OH2 8220 1.668 10.527 1.986 0.2556 0.6877 -0.3426 14372TIP3 H1 8221 1.672 10.594 2.055 -0.3144 0.6924 -0.3148 14372TIP3 H2 8222 1.706 10.449 2.027 0.5529 0.8780 -0.2470 14373TIP3 OH2 8223 2.160 8.452 2.198 0.3744 -0.3424 0.3331 14373TIP3 H1 8224 2.206 8.386 2.250 -1.0292 -1.2797 0.4412 14373TIP3 H2 8225 2.115 8.507 2.261 -1.6965 -1.7526 0.1976 14374TIP3 OH2 8226 9.779 3.434 14.172 1.0729 -0.2478 -0.6687 14374TIP3 H1 8227 9.702 3.477 14.208 0.6570 -1.2092 -0.3748 14374TIP3 H2 8228 9.842 3.434 0.011 1.6632 1.2312 -1.1421 14375TIP3 OH2 8229 11.770 4.957 10.446 0.2101 -0.3730 0.4372 14375TIP3 H1 8230 11.803 4.875 10.481 2.0295 0.4066 0.6985 14375TIP3 H2 8231 11.753 5.012 10.523 1.4414 0.3350 0.2401 14376TIP3 OH2 8232 12.037 5.081 11.382 -0.7868 0.0914 -0.2807 14376TIP3 H1 8233 11.982 5.159 11.375 -0.7253 0.3313 1.4613 14376TIP3 H2 8234 11.984 5.018 11.431 -0.7216 -0.8828 -1.4190 14377TIP3 OH2 8235 4.062 8.610 13.514 0.2988 -0.0792 -0.2232 14377TIP3 H1 8236 4.081 8.572 13.600 1.8313 -0.1160 -0.5401 14377TIP3 H2 8237 4.031 8.537 13.462 -1.0867 0.0298 0.4002 14378TIP3 OH2 8238 11.515 1.967 3.539 0.1834 0.0784 0.2060 14378TIP3 H1 8239 11.502 1.974 3.633 2.0656 -0.6119 0.5691 14378TIP3 H2 8240 11.465 1.890 3.513 0.8081 -0.5767 0.9124 14379TIP3 OH2 8241 4.941 6.774 12.237 0.3419 0.2040 -0.4838 14379TIP3 H1 8242 4.970 6.753 12.326 -2.5650 2.1392 1.0515 14379TIP3 H2 8243 4.866 6.716 12.222 1.2491 -0.6431 -2.0696 14380TIP3 OH2 8244 1.623 7.323 9.768 0.1981 0.1987 0.5815 14380TIP3 H1 8245 1.560 7.267 9.814 0.9352 -0.9480 0.2407 14380TIP3 H2 8246 1.569 7.384 9.718 -0.6675 -1.2464 -0.3081 14381TIP3 OH2 8247 12.189 7.910 11.654 -0.4521 0.1838 0.3274 14381TIP3 H1 8248 12.234 7.987 11.689 -0.4050 -0.1850 1.1001 14381TIP3 H2 8249 12.255 7.863 11.604 -0.4585 0.5923 -0.0768 14382TIP3 OH2 8250 5.993 6.580 4.358 0.0737 0.3288 -0.0511 14382TIP3 H1 8251 6.007 6.513 4.291 -3.0832 -0.5184 -0.0545 14382TIP3 H2 8252 5.985 6.662 4.309 -0.3886 -0.0007 -0.5395 14383TIP3 OH2 8253 9.025 7.593 4.056 -0.1616 0.2854 -0.2492 14383TIP3 H1 8254 9.073 7.542 4.121 -1.0964 0.0692 0.2915 14383TIP3 H2 8255 9.053 7.558 3.972 -0.1919 -0.5799 0.0965 14384TIP3 OH2 8256 5.481 5.700 10.576 0.4212 0.1137 0.0586 14384TIP3 H1 8257 5.401 5.702 10.628 1.0800 -0.7775 1.1557 14384TIP3 H2 8258 5.500 5.792 10.558 -0.5321 0.3624 0.2619 14385TIP3 OH2 8259 11.761 4.879 0.660 0.0576 -0.1058 0.5420 14385TIP3 H1 8260 11.693 4.906 0.722 0.0704 0.3250 0.3748 14385TIP3 H2 8261 11.821 4.827 0.713 1.2664 2.0718 1.4587 14386TIP3 OH2 8262 11.615 9.088 10.077 0.6238 -0.0710 0.0526 14386TIP3 H1 8263 11.561 9.018 10.114 -0.5617 -0.9001 -2.9168 14386TIP3 H2 8264 11.553 9.158 10.059 1.0472 0.0954 -0.7945 14387TIP3 OH2 8265 1.703 8.006 9.316 -0.1568 -0.2185 0.1730 14387TIP3 H1 8266 1.756 8.082 9.292 0.4773 -0.5901 0.3907 14387TIP3 H2 8267 1.756 7.930 9.292 -0.2290 -0.5921 1.1419 14388TIP3 OH2 8268 5.714 3.814 11.639 0.4457 0.5314 0.6125 14388TIP3 H1 8269 5.676 3.850 11.559 0.3070 -0.2439 0.3136 14388TIP3 H2 8270 5.787 3.871 11.659 0.8491 0.3987 -0.4098 14389TIP3 OH2 8271 5.102 12.137 12.466 0.1176 -0.2008 0.6195 14389TIP3 H1 8272 5.021 12.111 12.423 0.2132 -0.6689 0.7185 14389TIP3 H2 8273 5.171 12.111 12.406 0.1329 1.9489 -0.3644 14390TIP3 OH2 8274 3.392 7.887 0.492 0.0439 0.0381 0.5055 14390TIP3 H1 8275 3.344 7.911 0.571 -0.9376 -1.9475 0.5800 14390TIP3 H2 8276 3.330 7.833 0.442 1.7970 -1.7211 0.0924 14391TIP3 OH2 8277 3.991 0.732 13.042 0.7853 0.1065 -0.2897 14391TIP3 H1 8278 3.927 0.753 13.110 0.1175 -2.6789 0.0836 14391TIP3 H2 8279 3.946 0.753 12.960 -0.5632 -1.4911 -0.0137 14392TIP3 OH2 8280 11.003 2.754 4.336 -0.2624 0.3770 0.4010 14392TIP3 H1 8281 10.915 2.715 4.334 0.1920 -0.6953 -0.7242 14392TIP3 H2 8282 11.062 2.679 4.347 0.5728 0.9042 -0.3038 14393TIP3 OH2 8283 10.212 9.431 8.839 0.1281 -0.2351 0.0535 14393TIP3 H1 8284 10.162 9.350 8.832 0.5193 -0.4852 0.1282 14393TIP3 H2 8285 10.298 9.404 8.870 0.7004 0.0481 -1.2230 14394TIP3 OH2 8286 5.042 8.250 0.410 -0.5928 -0.5859 -0.6076 14394TIP3 H1 8287 5.092 8.281 0.335 0.1611 1.4841 0.6406 14394TIP3 H2 8288 4.956 8.291 0.401 -0.3665 0.0076 -0.1641 14395TIP3 OH2 8289 3.878 9.999 11.491 -0.1941 0.3154 0.2104 14395TIP3 H1 8290 3.927 9.917 11.494 0.1591 0.3620 -2.1362 14395TIP3 H2 8291 3.790 9.977 11.521 -0.1182 -0.9481 -0.4509 14396TIP3 OH2 8292 11.427 2.274 3.702 0.0946 -0.1945 -0.1936 14396TIP3 H1 8293 11.343 2.316 3.720 -0.3351 -1.0316 -0.2006 14396TIP3 H2 8294 11.421 2.248 3.610 1.5324 2.3615 -1.1169 14397TIP3 OH2 8295 9.177 9.809 11.665 0.3878 -0.0447 -0.4164 14397TIP3 H1 8296 9.207 9.867 11.595 0.4718 -1.6315 -1.7543 14397TIP3 H2 8297 9.256 9.759 11.690 -0.0053 -0.6539 -0.3709 14398TIP3 OH2 8298 0.530 8.221 12.026 0.1398 -0.2642 0.0159 14398TIP3 H1 8299 0.522 8.132 11.992 1.5440 -0.8521 1.1005 14398TIP3 H2 8300 0.451 8.266 11.996 -0.3872 -1.7441 -0.9151 14399TIP3 OH2 8301 4.359 10.892 5.435 -0.2510 0.5632 -0.3694 14399TIP3 H1 8302 4.301 10.964 5.409 -0.6047 0.5148 0.2662 14399TIP3 H2 8303 4.361 10.896 5.530 -0.2332 -0.2352 -0.3316 14400TIP3 OH2 8304 10.821 10.313 10.809 0.8757 0.1328 -0.0283 14400TIP3 H1 8305 10.797 10.406 10.809 -1.1103 -0.2910 1.6569 14400TIP3 H2 8306 10.833 10.291 10.717 -1.9145 1.3370 -0.7812 14401TIP3 OH2 8307 8.369 2.207 4.186 0.7105 0.5515 -1.0516 14401TIP3 H1 8308 8.332 2.136 4.239 1.9014 -0.9175 -2.0734 14401TIP3 H2 8309 8.315 2.283 4.205 -0.5302 -0.5991 0.2184 14402TIP3 OH2 8310 7.472 7.776 1.394 0.1537 0.5441 -0.3099 14402TIP3 H1 8311 7.527 7.807 1.466 1.9692 -0.7748 -1.0415 14402TIP3 H2 8312 7.416 7.710 1.433 2.0053 -1.0953 -0.2622 14403TIP3 OH2 8313 9.673 2.999 0.174 0.6738 -0.8765 -0.2113 14403TIP3 H1 8314 9.632 2.929 0.123 0.6798 -1.4527 0.5522 14403TIP3 H2 8315 9.762 3.006 0.138 0.9051 -1.7540 0.1699 14404TIP3 OH2 8316 12.207 0.784 2.293 0.0311 0.0732 -0.0205 14404TIP3 H1 8317 12.255 0.716 2.339 1.5894 -0.2082 -1.9236 14404TIP3 H2 8318 12.171 0.740 2.216 0.1841 1.1592 -0.7372 14405TIP3 OH2 8319 10.990 7.337 10.934 0.1434 0.2772 0.4936 14405TIP3 H1 8320 11.079 7.330 10.898 0.0853 -1.2572 0.5979 14405TIP3 H2 8321 10.946 7.258 10.903 -0.5709 0.0138 2.1245 14406TIP3 OH2 8322 5.046 6.781 10.288 0.5569 0.1561 0.4188 14406TIP3 H1 8323 5.117 6.773 10.352 -0.2178 1.0418 1.4403 14406TIP3 H2 8324 4.983 6.840 10.330 -0.2982 0.2151 -0.8948 14407TIP3 OH2 8325 7.034 11.393 12.848 0.3621 -0.1654 0.0740 14407TIP3 H1 8326 7.111 11.435 12.887 -0.0986 -0.5729 1.4370 14407TIP3 H2 8327 7.070 11.337 12.779 1.3273 -0.7131 1.0107 14408TIP3 OH2 8328 3.627 8.886 4.540 -0.0816 -0.7599 -0.5657 14408TIP3 H1 8329 3.556 8.932 4.585 0.2464 0.4246 -1.1861 14408TIP3 H2 8330 3.680 8.957 4.501 1.1884 -1.6281 -0.4847 14409TIP3 OH2 8331 7.450 5.410 9.998 0.3434 -0.7841 -0.0936 14409TIP3 H1 8332 7.494 5.490 10.026 -0.4907 -0.5096 0.4924 14409TIP3 H2 8333 7.520 5.348 9.980 0.9682 -0.5276 1.3232 14410TIP3 OH2 8334 8.078 2.727 11.027 0.0030 0.7521 0.2176 14410TIP3 H1 8335 8.147 2.664 11.047 0.0393 0.8335 0.3483 14410TIP3 H2 8336 7.998 2.684 11.056 0.2408 1.6475 2.3573 14411TIP3 OH2 8337 0.031 12.000 12.792 0.3851 -0.5993 0.3002 14411TIP3 H1 8338 12.235 11.926 12.812 0.3653 -0.0523 2.4447 14411TIP3 H2 8339 0.094 11.965 12.729 -0.7907 -1.8878 -0.2030 14412TIP3 OH2 8340 9.523 2.085 3.763 0.1073 -0.0447 -0.0003 14412TIP3 H1 8341 9.489 2.003 3.798 0.8230 -0.2701 0.1890 14412TIP3 H2 8342 9.611 2.092 3.799 0.4466 0.2768 -0.8584 14413TIP3 OH2 8343 7.392 6.374 12.653 0.3540 0.2299 0.2867 14413TIP3 H1 8344 7.437 6.450 12.688 -1.9847 0.6890 2.6646 14413TIP3 H2 8345 7.328 6.410 12.591 -1.3090 0.4309 2.0032 14414TIP3 OH2 8346 8.373 9.033 2.332 0.2088 -0.4090 -0.2847 14414TIP3 H1 8347 8.294 9.072 2.295 0.2467 0.0255 0.0845 14414TIP3 H2 8348 8.441 9.099 2.317 0.7586 -1.2233 -1.5843 14415TIP3 OH2 8349 11.656 0.018 13.540 0.1378 -0.0601 -0.6833 14415TIP3 H1 8350 11.688 0.085 13.479 2.2789 -1.5361 -1.3256 14415TIP3 H2 8351 11.688 0.047 13.626 -0.1869 0.4467 -0.7288 14416TIP3 OH2 8352 5.376 4.601 14.126 -0.6463 0.3319 0.3323 14416TIP3 H1 8353 5.372 4.507 14.148 0.3315 0.2192 0.0431 14416TIP3 H2 8354 5.436 4.606 14.052 -0.2296 1.2580 0.7248 14417TIP3 OH2 8355 7.383 0.158 11.564 0.0726 0.3910 0.0658 14417TIP3 H1 8356 7.458 0.159 11.505 -0.1540 0.3293 -0.2279 14417TIP3 H2 8357 7.307 0.143 11.507 -0.0820 -0.3292 0.4463 14418TIP3 OH2 8358 4.412 2.307 3.480 0.2763 -0.4698 -0.0886 14418TIP3 H1 8359 4.395 2.217 3.506 0.7560 -0.6907 -0.5204 14418TIP3 H2 8360 4.436 2.351 3.561 -1.6099 -0.3062 0.4257 14419TIP3 OH2 8361 7.825 5.970 8.740 -0.0265 -0.2975 -0.3582 14419TIP3 H1 8362 7.850 6.009 8.656 -0.4639 -0.9477 -0.8004 14419TIP3 H2 8363 7.803 6.045 8.795 -1.3912 0.0876 -1.3715 14420TIP3 OH2 8364 1.432 9.553 1.565 -0.1637 -0.7213 -0.5250 14420TIP3 H1 8365 1.447 9.458 1.558 -0.7981 -1.0055 1.3215 14420TIP3 H2 8366 1.503 9.583 1.622 0.2086 -0.0074 -1.3430 14421TIP3 OH2 8367 7.605 10.076 3.056 -0.3373 0.0616 0.1156 14421TIP3 H1 8368 7.553 10.011 3.104 -1.8319 -0.2055 -1.7583 14421TIP3 H2 8369 7.687 10.032 3.037 -0.2933 -0.3338 1.1220 14422TIP3 OH2 8370 10.273 12.132 3.577 0.1238 0.2447 0.1093 14422TIP3 H1 8371 10.305 12.220 3.559 0.6953 0.2660 1.1661 14422TIP3 H2 8372 10.342 12.074 3.544 -0.0839 0.1967 -0.2479 14423TIP3 OH2 8373 3.154 1.310 13.599 -0.4951 -0.2648 -0.0387 14423TIP3 H1 8374 3.061 1.310 13.622 -0.1102 0.0017 1.6215 14423TIP3 H2 8375 3.172 1.222 13.568 -0.6727 -1.2775 2.4963 14424TIP3 OH2 8376 10.091 1.573 10.106 -0.7508 0.2115 0.0640 14424TIP3 H1 8377 10.126 1.583 10.195 -2.1222 0.0564 0.6556 14424TIP3 H2 8378 10.044 1.490 10.108 -0.1654 -0.1651 -1.0525 14425TIP3 OH2 8379 7.361 11.307 12.241 0.5922 0.0607 -0.0596 14425TIP3 H1 8380 7.289 11.339 12.295 -0.2317 -2.0222 0.1642 14425TIP3 H2 8381 7.428 11.375 12.248 -1.0696 1.7733 0.2446 14426TIP3 OH2 8382 0.271 9.443 11.865 -0.1537 -0.5963 0.2195 14426TIP3 H1 8383 0.230 9.374 11.813 0.7930 0.6436 -2.3217 14426TIP3 H2 8384 0.351 9.403 11.899 -0.0841 -1.0209 -0.4410 14427TIP3 OH2 8385 3.871 11.729 3.049 0.0390 0.0977 0.1225 14427TIP3 H1 8386 3.941 11.702 2.989 -0.4016 -1.8208 0.4152 14427TIP3 H2 8387 3.917 11.757 3.128 0.5015 -1.7001 0.5323 14428TIP3 OH2 8388 0.357 5.691 12.194 0.4602 -0.0531 -0.2256 14428TIP3 H1 8389 0.386 5.781 12.207 -1.6166 0.4325 1.5024 14428TIP3 H2 8390 0.287 5.697 12.130 -0.3799 -0.2586 0.6472 14429TIP3 OH2 8391 0.236 10.210 13.822 -0.0374 0.1043 0.0918 14429TIP3 H1 8392 0.278 10.125 13.809 -0.5890 -0.2405 0.5527 14429TIP3 H2 8393 0.298 10.258 13.877 -0.2571 -0.4247 0.8213 14430TIP3 OH2 8394 6.816 1.281 4.243 -0.1210 -0.0702 -1.0250 14430TIP3 H1 8395 6.784 1.363 4.279 -0.1230 0.0824 -1.3741 14430TIP3 H2 8396 6.737 1.228 4.231 -0.3834 0.6571 -2.7928 14431TIP3 OH2 8397 8.022 4.046 3.349 0.1545 -0.2044 -0.3877 14431TIP3 H1 8398 7.975 4.082 3.424 0.3316 -0.1010 -0.3257 14431TIP3 H2 8399 7.954 4.021 3.287 -0.0729 -1.5190 0.3613 14432TIP3 OH2 8400 9.244 10.103 3.157 0.7197 0.1166 0.3392 14432TIP3 H1 8401 9.241 10.011 3.185 2.6754 -0.6757 -1.7713 14432TIP3 H2 8402 9.153 10.132 3.162 0.4007 -0.9967 3.7527 14433TIP3 OH2 8403 1.225 5.954 1.856 0.5646 0.2731 0.5354 14433TIP3 H1 8404 1.207 6.023 1.920 -0.4704 0.9068 -0.4121 14433TIP3 H2 8405 1.177 5.878 1.889 0.3483 0.4808 0.6992 14434TIP3 OH2 8406 6.496 11.680 1.246 0.1004 0.0067 -0.1126 14434TIP3 H1 8407 6.526 11.690 1.337 -0.7845 -2.4111 0.5262 14434TIP3 H2 8408 6.410 11.638 1.254 -0.8234 1.4051 -2.0621 14435TIP3 OH2 8409 2.340 1.257 13.236 -0.3398 0.6126 0.2060 14435TIP3 H1 8410 2.417 1.269 13.292 0.0487 0.6899 -0.3373 14435TIP3 H2 8411 2.290 1.188 13.280 -0.3833 1.1359 1.0028 14436TIP3 OH2 8412 3.043 1.835 2.525 0.7617 0.0042 -0.3672 14436TIP3 H1 8413 2.950 1.846 2.505 0.4299 -1.9215 -0.1314 14436TIP3 H2 8414 3.088 1.855 2.443 -0.0619 -1.3681 -1.1909 14437TIP3 OH2 8415 7.637 8.681 1.800 -0.0797 0.0556 0.7258 14437TIP3 H1 8416 7.629 8.747 1.731 2.4364 0.8088 1.0233 14437TIP3 H2 8417 7.601 8.601 1.762 2.9074 -0.0739 -2.2836 14438TIP3 OH2 8418 1.749 8.342 11.724 0.1174 -0.0207 0.0777 14438TIP3 H1 8419 1.728 8.382 11.640 0.4407 -1.7207 -0.8615 14438TIP3 H2 8420 1.845 8.347 11.730 0.1849 -0.8728 -0.1806 14439TIP3 OH2 8421 7.802 0.792 12.521 -0.0550 0.4928 0.4377 14439TIP3 H1 8422 7.775 0.709 12.480 -0.8982 0.9293 0.0680 14439TIP3 H2 8423 7.761 0.859 12.467 -2.0466 1.0923 2.5291 14440TIP3 OH2 8424 9.120 10.136 4.487 -0.4900 -0.4638 0.1577 14440TIP3 H1 8425 9.215 10.146 4.479 -0.4349 -0.6723 0.5288 14440TIP3 H2 8426 9.085 10.173 4.406 -0.3113 2.7922 1.4081 14441TIP3 OH2 8427 1.117 11.756 0.555 0.4768 0.3272 0.6231 14441TIP3 H1 8428 1.080 11.826 0.503 -1.2340 -0.9378 0.0430 14441TIP3 H2 8429 1.155 11.696 0.491 1.3553 0.3940 1.0675 14442TIP3 OH2 8430 5.273 0.872 13.569 -0.6854 -0.0600 -0.3852 14442TIP3 H1 8431 5.300 0.872 13.661 0.5856 -0.0930 -0.7456 14442TIP3 H2 8432 5.179 0.852 13.572 -0.6236 -0.2526 0.8879 14443TIP3 OH2 8433 9.302 9.712 10.613 -0.3954 0.0498 0.1168 14443TIP3 H1 8434 9.371 9.711 10.680 0.5508 -1.0782 -0.8240 14443TIP3 H2 8435 9.344 9.675 10.536 -1.9833 -0.3431 -0.5852 14444TIP3 OH2 8436 7.924 3.368 11.160 0.0771 0.6414 -0.0097 14444TIP3 H1 8437 8.011 3.408 11.158 -0.3164 1.5175 -1.3529 14444TIP3 H2 8438 7.939 3.278 11.189 1.0433 1.5846 2.7676 14445TIP3 OH2 8439 6.874 8.243 11.563 0.2349 0.5836 0.5679 14445TIP3 H1 8440 6.823 8.182 11.509 1.9662 -0.7996 0.3610 14445TIP3 H2 8441 6.827 8.326 11.558 -0.7110 -0.0118 -1.4843 14446TIP3 OH2 8442 5.884 9.406 11.442 0.1922 -0.0670 0.6442 14446TIP3 H1 8443 5.978 9.403 11.424 -0.0381 1.0176 -0.9780 14446TIP3 H2 8444 5.862 9.317 11.468 1.3447 -0.8483 -0.8725 14447TIP3 OH2 8445 3.167 6.487 0.700 -0.1425 -0.6831 0.2558 14447TIP3 H1 8446 3.114 6.515 0.775 -1.0084 -0.0053 -0.5843 14447TIP3 H2 8447 3.245 6.448 0.739 -0.1687 0.4569 1.5047 14448TIP3 OH2 8448 3.339 3.898 1.089 -0.1771 -0.4571 -0.2319 14448TIP3 H1 8449 3.305 3.912 1.001 -1.3021 -0.4537 0.1822 14448TIP3 H2 8450 3.295 3.818 1.119 0.5207 -0.7019 0.1676 14449TIP3 OH2 8451 11.916 7.306 4.156 -0.3634 -0.2114 -0.1154 14449TIP3 H1 8452 11.899 7.329 4.247 0.2269 3.0826 -0.7339 14449TIP3 H2 8453 12.011 7.315 4.147 -0.3168 -1.2862 -0.8982 14450TIP3 OH2 8454 5.431 11.740 13.855 -0.1295 -0.2972 -0.2751 14450TIP3 H1 8455 5.524 11.751 13.832 -0.2410 1.5159 0.0181 14450TIP3 H2 8456 5.384 11.794 13.791 -1.0970 -1.9250 -1.0044 14451TIP3 OH2 8457 4.090 4.027 0.134 0.0134 -0.3897 -0.4493 14451TIP3 H1 8458 3.999 3.999 0.137 0.0096 -0.2929 0.6960 14451TIP3 H2 8459 4.134 3.974 0.200 0.7919 -0.4288 -0.9854 14452TIP3 OH2 8460 10.719 1.452 1.259 0.3030 0.3278 0.1908 14452TIP3 H1 8461 10.742 1.360 1.250 1.3619 0.2244 2.9431 14452TIP3 H2 8462 10.803 1.498 1.264 -0.1989 1.3129 -0.0809 14453TIP3 OH2 8463 9.786 5.883 10.080 0.4841 -0.3819 -0.1693 14453TIP3 H1 8464 9.825 5.969 10.092 0.4571 0.2789 -3.6521 14453TIP3 H2 8465 9.860 5.822 10.082 0.8184 0.0289 0.0193 14454TIP3 OH2 8466 6.523 9.238 9.094 0.1263 0.1536 0.0412 14454TIP3 H1 8467 6.441 9.190 9.109 -1.1290 2.6024 1.7188 14454TIP3 H2 8468 6.569 9.234 9.178 0.2861 1.2789 0.0262 14455TIP3 OH2 8469 0.610 5.483 9.980 -0.2588 -0.1357 0.2730 14455TIP3 H1 8470 0.632 5.482 10.073 -1.3551 -0.7591 0.5453 14455TIP3 H2 8471 0.544 5.415 9.971 -1.5641 1.1991 -0.6254 14456TIP3 OH2 8472 1.310 9.783 0.905 -0.4750 -0.4396 -0.9061 14456TIP3 H1 8473 1.220 9.752 0.897 -1.0374 1.0009 -0.4210 14456TIP3 H2 8474 1.349 9.725 0.971 -1.5371 -0.0662 0.0810 14457TIP3 OH2 8475 9.801 7.218 10.880 0.0942 -0.1348 -0.5306 14457TIP3 H1 8476 9.740 7.284 10.914 0.6944 -0.6779 1.7357 14457TIP3 H2 8477 9.879 7.268 10.856 -0.2501 0.2286 -0.9286 14458TIP3 OH2 8478 0.583 7.780 1.647 0.9329 0.6193 0.2914 14458TIP3 H1 8479 0.500 7.790 1.601 1.7419 -1.8283 -1.9497 14458TIP3 H2 8480 0.642 7.842 1.604 0.9222 0.5069 0.1145 14459TIP3 OH2 8481 3.712 9.412 11.055 -0.1176 -0.5469 0.4193 14459TIP3 H1 8482 3.633 9.364 11.079 -1.6685 2.3068 1.5232 14459TIP3 H2 8483 3.784 9.357 11.085 -1.7711 -1.8944 2.1386 14460TIP3 OH2 8484 4.070 8.056 12.018 -1.0810 0.3057 0.4407 14460TIP3 H1 8485 4.002 8.076 11.953 -2.1435 1.5560 1.8678 14460TIP3 H2 8486 4.034 7.984 12.069 -0.0011 -1.0651 -0.6453 14461TIP3 OH2 8487 1.372 3.288 0.941 0.2277 0.2079 -0.0660 14461TIP3 H1 8488 1.354 3.351 1.011 0.3579 -0.7555 0.8468 14461TIP3 H2 8489 1.451 3.243 0.969 -0.8678 -1.6281 0.1820 14462TIP3 OH2 8490 2.971 2.010 2.934 -0.4821 -0.3365 -0.2441 14462TIP3 H1 8491 2.898 1.956 2.904 0.4511 -2.2273 0.7357 14462TIP3 H2 8492 3.045 1.983 2.880 -0.2151 0.7193 -0.4276 14463TIP3 OH2 8493 11.612 8.702 9.921 -0.5317 -0.3701 -0.1676 14463TIP3 H1 8494 11.536 8.758 9.905 -0.3818 -0.4231 -1.1083 14463TIP3 H2 8495 11.644 8.679 9.834 2.2022 1.8103 0.1288 14464TIP3 OH2 8496 9.240 10.158 13.905 0.2963 -0.0576 0.3059 14464TIP3 H1 8497 9.334 10.159 13.886 0.3144 1.3690 0.3946 14464TIP3 H2 8498 9.210 10.247 13.884 -1.0387 -0.4926 0.2805 14465TIP3 OH2 8499 3.837 9.683 11.234 -0.5385 -0.8692 -0.3684 14465TIP3 H1 8500 3.752 9.726 11.248 -0.2898 -1.0125 2.1223 14465TIP3 H2 8501 3.823 9.593 11.263 0.9217 -0.3726 2.1999 14466TIP3 OH2 8502 6.849 5.394 12.319 0.5173 0.1980 -0.4062 14466TIP3 H1 8503 6.772 5.437 12.355 0.3525 -0.3477 -0.1000 14466TIP3 H2 8504 6.816 5.312 12.283 1.1260 -0.5569 0.7209 14467TIP3 OH2 8505 1.662 9.451 11.060 0.1555 0.4660 0.0540 14467TIP3 H1 8506 1.605 9.411 10.995 -0.4230 0.5376 0.5172 14467TIP3 H2 8507 1.624 9.537 11.077 2.0351 1.7595 -1.8063 14468TIP3 OH2 8508 1.606 2.524 9.187 0.5233 0.3873 -0.2009 14468TIP3 H1 8509 1.580 2.600 9.135 -1.2677 0.3961 0.6219 14468TIP3 H2 8510 1.647 2.464 9.124 -0.6929 0.8005 -1.4425 14469TIP3 OH2 8511 2.423 3.307 8.735 -0.3052 0.4702 -0.5146 14469TIP3 H1 8512 2.404 3.303 8.829 0.4867 1.4119 -0.3031 14469TIP3 H2 8513 2.517 3.323 8.730 -0.6887 2.7683 -1.4196 14470TIP3 OH2 8514 12.161 7.548 0.977 -0.2400 0.6186 0.1567 14470TIP3 H1 8515 12.075 7.585 0.997 -0.4119 1.7814 -2.3193 14470TIP3 H2 8516 12.157 7.458 1.009 -1.8470 1.0863 1.3683 14471TIP3 OH2 8517 4.676 1.150 11.639 0.0479 0.2102 0.5674 14471TIP3 H1 8518 4.626 1.226 11.610 1.1156 0.7259 -0.0029 14471TIP3 H2 8519 4.614 1.098 11.690 -1.8700 -0.5723 -2.3465 14472TIP3 OH2 8520 8.683 1.456 13.209 -0.4860 0.2115 -0.7624 14472TIP3 H1 8521 8.587 1.451 13.212 -0.5100 0.8948 -0.1155 14472TIP3 H2 8522 8.705 1.441 13.117 -1.2953 1.1482 -1.1175 14473TIP3 OH2 8523 11.237 1.753 11.224 0.0342 0.1888 -0.7469 14473TIP3 H1 8524 11.195 1.831 11.188 0.2638 -0.5440 -2.7529 14473TIP3 H2 8525 11.173 1.716 11.284 -1.1795 0.4861 -1.8164 14474TIP3 OH2 8526 0.000 6.515 3.239 0.8395 -0.2329 0.1227 14474TIP3 H1 8527 12.226 6.566 3.312 -0.3801 1.2076 -1.4042 14474TIP3 H2 8528 0.073 6.569 3.206 1.8907 -1.2452 0.7015 14475TIP3 OH2 8529 0.556 8.274 5.978 0.2384 0.0252 -0.0317 14475TIP3 H1 8530 0.482 8.306 6.031 -0.0638 -0.3219 -0.2456 14475TIP3 H2 8531 0.517 8.210 5.919 1.0156 -1.5502 1.1163 14476TIP3 OH2 8532 5.844 6.491 1.500 -0.0184 -0.0662 -0.6734 14476TIP3 H1 8533 5.821 6.481 1.408 -0.1563 0.7116 -0.7293 14476TIP3 H2 8534 5.894 6.412 1.521 -0.3677 -0.4612 -1.2898 14477TIP3 OH2 8535 1.447 1.032 0.514 0.0525 0.0700 -0.1470 14477TIP3 H1 8536 1.469 1.107 0.568 -1.3377 -0.1850 0.8057 14477TIP3 H2 8537 1.461 1.062 0.424 -2.9575 2.3710 0.0351 14478TIP3 OH2 8538 10.389 9.308 9.247 0.7070 -0.0787 0.9059 14478TIP3 H1 8539 10.380 9.322 9.341 -2.0888 1.2770 0.5280 14478TIP3 H2 8540 10.318 9.247 9.224 0.3929 0.7721 -0.5161 14479TIP3 OH2 8541 4.220 1.304 11.166 -0.1853 -0.2609 0.2026 14479TIP3 H1 8542 4.186 1.231 11.218 -2.4254 2.6112 3.1329 14479TIP3 H2 8543 4.267 1.359 11.228 -1.5754 2.5268 -1.0177 14480TIP3 OH2 8544 0.475 12.223 9.920 0.4530 0.3750 0.1128 14480TIP3 H1 8545 0.464 12.237 10.014 0.8818 -0.2353 0.2654 14480TIP3 H2 8546 0.570 12.210 9.909 0.1639 -2.2438 0.0258 14481TIP3 OH2 8547 11.094 9.750 13.029 -0.4032 -0.2703 0.2856 14481TIP3 H1 8548 11.183 9.749 13.064 -0.7205 1.1233 1.2139 14481TIP3 H2 8549 11.040 9.717 13.100 -0.7421 -0.1779 0.0724 14482TIP3 OH2 8550 7.651 5.342 13.642 -0.1576 0.3113 0.8196 14482TIP3 H1 8551 7.640 5.412 13.706 0.4187 0.2236 1.0185 14482TIP3 H2 8552 7.703 5.380 13.571 0.2484 0.0615 0.9777 14483TIP3 OH2 8553 11.736 2.637 2.689 0.2713 -0.2507 0.0169 14483TIP3 H1 8554 11.822 2.608 2.717 -0.1011 -1.2902 0.1443 14483TIP3 H2 8555 11.676 2.607 2.757 -0.3860 -0.9901 -0.8610 14484TIP3 OH2 8556 11.831 1.147 12.683 0.3022 0.3649 -0.5395 14484TIP3 H1 8557 11.875 1.199 12.616 2.0347 -0.5914 -0.1928 14484TIP3 H2 8558 11.882 1.161 12.763 -0.3534 -0.3353 0.0190 14485TIP3 OH2 8559 1.294 4.918 9.511 -0.2554 0.0904 -0.2451 14485TIP3 H1 8560 1.200 4.902 9.515 -0.1688 -0.3066 0.3615 14485TIP3 H2 8561 1.328 4.847 9.458 -0.2031 -0.2371 0.2173 14486TIP3 OH2 8562 8.646 1.022 12.003 0.4033 0.0997 -0.3208 14486TIP3 H1 8563 8.602 1.105 12.020 -0.6077 -0.3691 -0.5594 14486TIP3 H2 8564 8.594 0.957 12.051 1.2999 -0.3784 0.0389 14487TIP3 OH2 8565 8.367 8.960 12.076 -0.0709 -0.4294 0.0767 14487TIP3 H1 8566 8.378 8.961 12.171 1.0927 -0.0615 -0.0466 14487TIP3 H2 8567 8.277 8.931 12.062 -1.0341 1.6951 1.3743 14488TIP3 OH2 8568 10.683 1.534 13.543 0.5362 0.1412 0.0385 14488TIP3 H1 8569 10.596 1.574 13.555 -0.0557 -0.6688 -1.3265 14488TIP3 H2 8570 10.736 1.571 13.613 -0.8483 0.8549 0.7539 14489TIP3 OH2 8571 11.325 5.048 14.204 0.0837 0.0778 1.2248 14489TIP3 H1 8572 11.293 5.064 14.116 3.5474 -0.0059 -0.1876 14489TIP3 H2 8573 11.323 4.953 14.214 -0.4677 0.0973 1.3347 14490TIP3 OH2 8574 10.631 10.837 0.998 -0.3041 0.1917 0.1068 14490TIP3 H1 8575 10.559 10.788 0.958 0.8622 -0.5363 -1.1736 14490TIP3 H2 8576 10.688 10.861 0.924 1.8899 -1.1132 1.2860 14491TIP3 OH2 8577 8.763 12.098 11.448 0.1302 -0.3312 -0.0522 14491TIP3 H1 8578 8.749 12.174 11.391 -0.4532 -0.3451 0.0671 14491TIP3 H2 8579 8.858 12.089 11.453 0.2235 -1.4792 -2.5805 14492TIP3 OH2 8580 11.200 7.054 3.924 -0.1192 0.5672 0.2228 14492TIP3 H1 8581 11.249 7.007 3.992 -0.8723 0.1848 0.5112 14492TIP3 H2 8582 11.183 6.988 3.857 2.4279 1.4016 -1.3916 14493TIP3 OH2 8583 10.203 9.530 3.826 0.0172 -0.2933 0.2585 14493TIP3 H1 8584 10.213 9.610 3.878 0.7919 -0.6225 0.6296 14493TIP3 H2 8585 10.200 9.560 3.736 1.6880 0.0775 0.2882 14494TIP3 OH2 8586 6.895 11.687 2.392 -0.4386 -0.3507 0.4241 14494TIP3 H1 8587 6.956 11.748 2.350 0.2189 0.6208 2.6408 14494TIP3 H2 8588 6.819 11.686 2.334 -0.5237 2.6863 0.3552 14495TIP3 OH2 8589 0.752 1.548 11.847 -0.1682 -0.0589 0.0734 14495TIP3 H1 8590 0.837 1.506 11.837 -1.0070 -1.2818 -2.7123 14495TIP3 H2 8591 0.690 1.476 11.853 -1.2320 0.7802 -0.5083 14496TIP3 OH2 8592 0.194 1.793 10.175 0.0492 0.5346 -1.1999 14496TIP3 H1 8593 0.237 1.759 10.097 0.8938 -0.9837 -0.1397 14496TIP3 H2 8594 0.262 1.843 10.220 -0.4611 1.4866 -1.4490 14497TIP3 OH2 8595 1.800 5.335 11.500 -0.6068 0.4621 0.1277 14497TIP3 H1 8596 1.753 5.326 11.583 -1.2494 -1.8244 -0.4199 14497TIP3 H2 8597 1.731 5.353 11.436 -0.1239 2.1072 0.0074 14498TIP3 OH2 8598 10.328 7.274 2.068 0.1135 -0.0935 -0.5295 14498TIP3 H1 8599 10.365 7.194 2.031 1.3936 -0.8607 2.1814 14498TIP3 H2 8600 10.278 7.245 2.144 0.8614 1.6329 0.7047 14499TIP3 OH2 8601 2.346 3.521 0.923 0.6069 0.2647 -0.5074 14499TIP3 H1 8602 2.411 3.541 0.991 0.7968 -1.0269 -0.2784 14499TIP3 H2 8603 2.397 3.516 0.842 0.7800 -0.6401 -0.3451 14500TIP3 OH2 8604 4.147 2.646 1.274 0.1302 0.0834 0.5495 14500TIP3 H1 8605 4.192 2.587 1.335 1.0911 -0.6528 -0.8199 14500TIP3 H2 8606 4.214 2.708 1.246 -0.1466 0.0743 -0.1656 14501TIP3 OH2 8607 6.661 7.637 2.813 0.1675 -0.1788 -0.2055 14501TIP3 H1 8608 6.587 7.695 2.798 0.6390 0.6706 0.6788 14501TIP3 H2 8609 6.623 7.549 2.811 -0.7783 0.2215 -0.2352 14502TIP3 OH2 8610 6.283 3.832 10.955 0.1349 0.1493 -0.3467 14502TIP3 H1 8611 6.348 3.874 11.012 -0.9327 2.1827 -0.5334 14502TIP3 H2 8612 6.331 3.816 10.873 1.0295 -0.6125 0.3061 14503TIP3 OH2 8613 11.696 8.776 4.423 0.0625 0.1735 0.0692 14503TIP3 H1 8614 11.755 8.728 4.366 1.1822 1.8377 -0.2667 14503TIP3 H2 8615 11.741 8.860 4.438 -2.3701 1.6797 -0.5078 14504TIP3 OH2 8616 10.083 0.903 12.348 0.4298 0.1314 0.1984 14504TIP3 H1 8617 10.015 0.913 12.415 -1.4705 2.5561 -1.8978 14504TIP3 H2 8618 10.128 0.987 12.347 1.5176 -0.4320 -0.4789 14505TIP3 OH2 8619 0.259 2.968 0.639 -0.3485 -0.0475 -0.3908 14505TIP3 H1 8620 0.167 2.952 0.664 -0.9548 -0.0607 -2.4349 14505TIP3 H2 8621 0.309 2.945 0.717 -2.1233 0.5540 0.9882 14506TIP3 OH2 8622 1.657 2.385 8.961 0.2974 0.3285 -0.2223 14506TIP3 H1 8623 1.739 2.434 8.967 0.5732 -0.1546 -0.0225 14506TIP3 H2 8624 1.661 2.343 8.875 -0.7426 2.0617 -1.1762 14507TIP3 OH2 8625 6.394 0.818 5.268 0.0843 -0.0711 -0.5563 14507TIP3 H1 8626 6.306 0.785 5.286 0.5333 -0.0262 2.2547 14507TIP3 H2 8627 6.445 0.739 5.250 0.2801 -0.6359 2.0344 14508TIP3 OH2 8628 4.802 8.955 3.554 0.1990 0.2714 0.0425 14508TIP3 H1 8629 4.707 8.947 3.555 0.3124 -1.5878 -1.0948 14508TIP3 H2 8630 4.834 8.868 3.576 1.6641 1.1025 1.3641 14509TIP3 OH2 8631 12.197 9.726 3.135 -0.5055 0.1332 0.2556 14509TIP3 H1 8632 12.241 9.798 3.089 0.6930 -0.9127 -0.3237 14509TIP3 H2 8633 0.006 9.665 3.155 -1.5789 -1.1718 0.1718 14510TIP3 OH2 8634 12.066 1.653 5.042 -1.0754 0.1880 0.2531 14510TIP3 H1 8635 12.041 1.745 5.043 -2.8455 -0.1651 -1.8579 14510TIP3 H2 8636 12.113 1.639 5.124 -0.2842 3.0627 0.3816 14511TIP3 OH2 8637 4.494 4.904 11.271 -0.0211 0.0472 -0.0504 14511TIP3 H1 8638 4.535 4.817 11.267 -0.5072 -0.1361 -1.2085 14511TIP3 H2 8639 4.404 4.890 11.243 -0.3872 0.7732 0.6989 14512TIP3 OH2 8640 3.113 10.339 1.156 -0.4018 0.1383 -0.6140 14512TIP3 H1 8641 3.139 10.258 1.200 -1.9060 0.8452 1.8121 14512TIP3 H2 8642 3.024 10.321 1.124 -0.4731 0.6067 -0.6878 14513TIP3 OH2 8643 7.824 0.492 14.181 -0.0037 0.6504 0.5928 14513TIP3 H1 8644 7.888 0.460 14.117 2.6523 1.6502 2.5890 14513TIP3 H2 8645 7.753 0.428 14.177 2.2467 -2.0233 0.0215 14514TIP3 OH2 8646 8.924 8.606 4.396 0.1368 -0.1539 0.3054 14514TIP3 H1 8647 8.969 8.677 4.350 1.3175 -0.8703 0.3399 14514TIP3 H2 8648 8.846 8.589 4.342 0.1489 0.7637 -0.0212 14515TIP3 OH2 8649 3.956 6.853 2.990 -0.1883 0.7036 -0.2404 14515TIP3 H1 8650 3.970 6.944 2.964 0.8438 0.4349 -0.6878 14515TIP3 H2 8651 3.995 6.802 2.920 -1.4181 -0.1095 -0.3582 14516TIP3 OH2 8652 3.484 4.631 0.443 0.1751 -0.5272 0.4104 14516TIP3 H1 8653 3.497 4.609 0.535 -3.3290 -1.9407 0.7011 14516TIP3 H2 8654 3.470 4.726 0.443 -0.1075 -0.5566 1.3915 14517TIP3 OH2 8655 10.383 3.559 1.685 0.4153 -0.6011 0.0703 14517TIP3 H1 8656 10.313 3.546 1.749 -0.1070 -0.9195 -0.5562 14517TIP3 H2 8657 10.366 3.495 1.616 0.5400 0.2239 -0.7555 14518TIP3 OH2 8658 7.615 2.711 0.085 0.0190 0.4282 0.0078 14518TIP3 H1 8659 7.649 2.795 0.054 2.3113 -0.7792 -1.0365 14518TIP3 H2 8660 7.626 2.652 0.010 1.3199 -1.4840 1.5924 14519TIP3 OH2 8661 1.509 8.112 12.939 0.4651 -0.1156 0.8184 14519TIP3 H1 8662 1.556 8.137 12.859 2.1894 0.0919 1.8438 14519TIP3 H2 8663 1.420 8.093 12.910 1.2935 -0.9999 -1.2910 14520TIP3 OH2 8664 10.035 7.749 1.937 0.3756 0.3072 0.3432 14520TIP3 H1 8665 9.993 7.708 2.013 1.0433 0.7378 0.9556 14520TIP3 H2 8666 10.128 7.754 1.961 0.6757 0.0151 -0.6998 14521TIP3 OH2 8667 8.915 7.986 10.871 0.1535 0.3721 -0.6439 14521TIP3 H1 8668 8.967 7.991 10.951 0.6308 -1.0781 -0.8359 14521TIP3 H2 8669 8.904 8.077 10.844 2.5869 0.7581 -0.5750 14522TIP3 OH2 8670 7.353 4.370 11.181 0.0396 -0.1582 -0.3243 14522TIP3 H1 8671 7.313 4.351 11.096 0.2700 1.1035 -0.7269 14522TIP3 H2 8672 7.279 4.395 11.237 0.2513 3.1333 -1.3315 14523TIP3 OH2 8673 9.617 7.102 11.127 0.3055 -0.1380 -0.1626 14523TIP3 H1 8674 9.627 7.159 11.051 1.2555 1.6586 1.2342 14523TIP3 H2 8675 9.679 7.137 11.191 1.3023 -3.0565 0.6246 14524TIP3 OH2 8676 2.980 11.265 4.445 0.1794 0.6362 0.1554 14524TIP3 H1 8677 3.058 11.250 4.500 0.5623 -0.2326 -0.5971 14524TIP3 H2 8678 2.954 11.177 4.418 -1.5248 0.8471 0.9903 14525TIP3 OH2 8679 1.484 11.024 13.453 0.2055 0.1138 0.5414 14525TIP3 H1 8680 1.426 11.052 13.524 -1.2547 1.5879 -1.1096 14525TIP3 H2 8681 1.447 10.941 13.423 -0.5294 0.5710 0.1316 14526TIP3 OH2 8682 6.957 1.281 3.154 0.0275 -0.0181 -0.4472 14526TIP3 H1 8683 6.913 1.206 3.196 -0.6411 1.4468 1.6714 14526TIP3 H2 8684 6.919 1.285 3.067 -1.0929 -1.2279 -0.0531 14527TIP3 OH2 8685 9.437 6.819 9.974 0.4723 -0.2938 0.1657 14527TIP3 H1 8686 9.476 6.902 10.001 -0.8453 0.2740 0.3648 14527TIP3 H2 8687 9.405 6.781 10.056 -1.0004 0.0984 -0.2115 14528TIP3 OH2 8688 2.271 8.290 0.643 -0.1697 0.2007 -0.1006 14528TIP3 H1 8689 2.287 8.200 0.613 -0.5505 0.3855 -0.9030 14528TIP3 H2 8690 2.193 8.283 0.698 2.4673 -0.7248 3.9605 14529TIP3 OH2 8691 9.399 0.049 12.855 -0.3666 0.4394 0.6909 14529TIP3 H1 8692 9.400 12.215 12.868 0.3383 0.3257 -0.1412 14529TIP3 H2 8693 9.415 0.085 12.942 0.8554 -0.2458 0.7786 14530TIP3 OH2 8694 11.347 11.404 2.961 -0.7159 0.0250 0.2701 14530TIP3 H1 8695 11.392 11.476 3.005 0.2584 1.2444 -2.5023 14530TIP3 H2 8696 11.410 11.332 2.963 -0.1188 0.5183 -0.2977 14531TIP3 OH2 8697 11.536 9.621 13.089 -0.3360 0.0772 -0.4553 14531TIP3 H1 8698 11.625 9.645 13.112 -0.3812 -0.8627 0.8149 14531TIP3 H2 8699 11.543 9.536 13.046 -0.7599 -1.1034 1.6763 14532TIP3 OH2 8700 7.115 9.316 14.038 -0.4412 0.2235 0.3166 14532TIP3 H1 8701 7.206 9.315 14.007 0.3284 -0.8322 2.4506 14532TIP3 H2 8702 7.089 9.224 14.040 -1.0559 0.4071 1.0855 14533TIP3 OH2 8703 0.300 1.834 2.832 0.4354 -0.3008 -0.1645 14533TIP3 H1 8704 0.337 1.869 2.751 0.0538 -0.2853 -0.3320 14533TIP3 H2 8705 0.210 1.812 2.810 0.2574 -0.0670 0.3227 14534TIP3 OH2 8706 11.097 3.663 2.082 0.7751 0.2248 0.3012 14534TIP3 H1 8707 11.073 3.671 1.990 0.7925 -1.2261 0.1472 14534TIP3 H2 8708 11.115 3.753 2.110 0.5797 0.7083 -1.0488 14535TIP3 OH2 8709 9.944 5.878 12.173 -0.0496 -0.1748 0.3170 14535TIP3 H1 8710 9.903 5.885 12.087 -2.6735 -1.7635 1.3347 14535TIP3 H2 8711 9.935 5.786 12.196 -1.0767 0.5425 3.0597 14536TIP3 OH2 8712 6.399 10.472 8.824 -0.0901 -0.4979 -0.0606 14536TIP3 H1 8713 6.436 10.513 8.745 1.3354 -1.5155 0.0350 14536TIP3 H2 8714 6.335 10.536 8.856 2.0109 1.7157 0.0785 14537TIP3 OH2 8715 6.523 6.580 0.997 -0.3270 -0.2495 -0.1855 14537TIP3 H1 8716 6.433 6.554 1.017 -0.1730 -0.3278 0.4134 14537TIP3 H2 8717 6.543 6.534 0.915 -1.0246 0.2243 -0.6312 14538TIP3 OH2 8718 2.572 1.361 3.653 -0.4871 -0.3438 -0.2016 14538TIP3 H1 8719 2.564 1.268 3.632 -0.1180 -0.8161 1.5439 14538TIP3 H2 8720 2.490 1.400 3.623 -3.0184 -2.1943 3.5075 14539TIP3 OH2 8721 5.773 11.325 11.998 -0.7419 -0.1339 0.0320 14539TIP3 H1 8722 5.866 11.343 11.990 -0.9608 0.4638 -1.4959 14539TIP3 H2 8723 5.755 11.333 12.091 0.6441 0.1891 0.2929 14540TIP3 OH2 8724 5.845 10.849 12.448 0.3188 0.3499 0.0903 14540TIP3 H1 8725 5.807 10.933 12.420 1.7589 0.7020 -0.8951 14540TIP3 H2 8726 5.870 10.865 12.540 0.1504 0.8383 0.0574 14541TIP3 OH2 8727 4.274 0.437 2.746 0.4074 0.3156 -0.9738 14541TIP3 H1 8728 4.203 0.393 2.699 -0.3058 1.6000 -1.1657 14541TIP3 H2 8729 4.243 0.527 2.756 0.4088 0.0703 2.2437 14542TIP3 OH2 8730 11.769 10.146 11.258 0.3659 -0.3644 0.1047 14542TIP3 H1 8731 11.810 10.202 11.193 -0.7453 -0.6016 -0.8333 14542TIP3 H2 8732 11.750 10.205 11.331 0.0293 0.2923 -0.5016 14543TIP3 OH2 8733 5.122 11.066 1.805 0.3373 0.1783 -0.3845 14543TIP3 H1 8734 5.146 11.129 1.738 0.8223 -1.3099 -1.6638 14543TIP3 H2 8735 5.205 11.034 1.840 0.0987 0.2734 0.3064 14544TIP3 OH2 8736 2.473 11.452 11.102 -0.2115 0.4618 -0.8709 14544TIP3 H1 8737 2.528 11.510 11.050 1.1706 -0.9462 -1.0193 14544TIP3 H2 8738 2.443 11.508 11.174 2.5500 0.9747 0.0119 14545TIP3 OH2 8739 0.182 9.908 4.769 -0.5698 0.4004 0.4552 14545TIP3 H1 8740 0.246 9.867 4.826 -0.3631 -0.2753 -0.2391 14545TIP3 H2 8741 0.109 9.846 4.766 -1.2619 1.1466 1.2167 14546TIP3 OH2 8742 4.605 8.835 12.084 -0.3304 0.2943 0.1356 14546TIP3 H1 8743 4.691 8.875 12.099 0.5221 -0.6263 -1.9044 14546TIP3 H2 8744 4.577 8.870 11.999 -0.9660 -1.0618 -0.2384 14547TIP3 OH2 8745 11.161 0.230 9.083 -0.4546 0.3644 0.3060 14547TIP3 H1 8746 11.101 0.168 9.041 -0.8936 1.3622 -0.5718 14547TIP3 H2 8747 11.235 0.176 9.110 -1.5857 -0.8383 1.1350 14548TIP3 OH2 8748 9.834 9.505 13.843 0.4963 -0.0600 0.5462 14548TIP3 H1 8749 9.799 9.594 13.845 0.4180 -0.0689 -0.1743 14548TIP3 H2 8750 9.759 9.450 13.866 0.6102 0.0727 1.2594 14549TIP3 OH2 8751 3.336 10.191 13.049 0.1632 -0.0797 -0.1258 14549TIP3 H1 8752 3.247 10.176 13.081 -0.6093 1.2736 -1.5189 14549TIP3 H2 8753 3.330 10.184 12.954 1.8826 -1.4603 -0.1970 14550TIP3 OH2 8754 12.226 5.937 2.445 0.0842 0.5230 0.3243 14550TIP3 H1 8755 12.137 5.907 2.428 0.7418 -0.5084 -1.5212 14550TIP3 H2 8756 0.005 5.944 2.359 1.6700 1.4030 1.0915 14551TIP3 OH2 8757 6.625 4.502 4.211 -0.1128 -0.4378 -0.6998 14551TIP3 H1 8758 6.545 4.470 4.252 -0.2845 1.3279 0.4440 14551TIP3 H2 8759 6.695 4.475 4.270 -0.1610 0.3679 -0.2569 14552TIP3 OH2 8760 1.214 6.403 3.207 0.2425 0.2786 -0.0122 14552TIP3 H1 8761 1.299 6.415 3.165 -0.3477 1.5869 -0.8760 14552TIP3 H2 8762 1.177 6.325 3.166 0.5540 0.3561 -0.4454 14553TIP3 OH2 8763 10.185 5.748 8.973 -0.4364 0.4783 0.9467 14553TIP3 H1 8764 10.262 5.804 8.975 1.0529 -1.4819 1.6115 14553TIP3 H2 8765 10.153 5.755 8.883 1.0801 0.6119 0.3933 14554TIP3 OH2 8766 2.987 5.123 1.324 0.2064 -0.4594 0.0746 14554TIP3 H1 8767 2.956 5.130 1.234 -1.7176 0.6154 0.7561 14554TIP3 H2 8768 3.058 5.188 1.330 -1.7339 1.7891 0.0926 14555TIP3 OH2 8769 5.057 7.006 0.297 -0.1475 -0.2748 0.5267 14555TIP3 H1 8770 5.081 7.093 0.263 0.5748 -0.7499 -0.2176 14555TIP3 H2 8771 4.965 6.996 0.273 0.1038 -0.2200 -0.5127 14556TIP3 OH2 8772 5.695 10.541 9.882 -0.4113 0.7382 -0.2161 14556TIP3 H1 8773 5.643 10.590 9.946 -0.6274 -1.1092 1.0821 14556TIP3 H2 8774 5.783 10.579 9.889 -0.9054 1.9679 -0.3903 14557TIP3 OH2 8775 0.087 7.950 2.802 -0.0038 0.3297 0.9212 14557TIP3 H1 8776 0.174 7.949 2.841 0.9768 1.7631 -1.0447 14557TIP3 H2 8777 0.027 7.944 2.876 1.7186 -1.7990 2.2647 14558TIP3 OH2 8778 8.463 8.211 12.440 -0.0639 0.3092 -0.0491 14558TIP3 H1 8779 8.500 8.124 12.460 0.9579 1.1972 2.4115 14558TIP3 H2 8780 8.486 8.226 12.349 0.9614 -1.4481 -0.1405 14559TIP3 OH2 8781 0.931 8.346 9.704 0.1453 0.1687 -0.0225 14559TIP3 H1 8782 0.975 8.424 9.738 0.9050 -1.7516 4.0290 14559TIP3 H2 8783 0.997 8.277 9.709 -0.7366 -1.0237 -2.7468 14560TIP3 OH2 8784 9.508 0.940 0.534 0.1968 0.7183 0.0825 14560TIP3 H1 8785 9.510 0.906 0.444 1.8630 0.9912 -0.0178 14560TIP3 H2 8786 9.575 0.889 0.580 2.3394 3.3653 0.0982 14561TIP3 OH2 8787 8.486 3.069 11.655 0.0013 -0.1783 0.2148 14561TIP3 H1 8788 8.501 3.148 11.604 1.6045 0.1110 1.0667 14561TIP3 H2 8789 8.419 3.021 11.607 -0.7008 1.4982 -0.5308 14562TIP3 OH2 8790 8.041 3.692 1.705 0.0648 0.6250 -0.8029 14562TIP3 H1 8791 8.081 3.677 1.619 1.7842 -0.1544 0.0981 14562TIP3 H2 8792 8.067 3.617 1.758 -2.4826 0.1465 -0.0702 14563TIP3 OH2 8793 8.754 1.087 2.702 0.2044 -0.3519 -0.3331 14563TIP3 H1 8794 8.714 1.033 2.633 0.1904 -1.1722 0.2995 14563TIP3 H2 8795 8.732 1.042 2.783 2.2119 -0.7010 0.0719 14564TIP3 OH2 8796 12.117 4.375 8.775 0.0074 -0.6398 -0.3973 14564TIP3 H1 8797 12.157 4.290 8.794 -1.0901 -0.9315 0.7188 14564TIP3 H2 8798 12.125 4.385 8.680 3.3275 -0.3619 -0.1994 14565TIP3 OH2 8799 8.187 4.256 0.731 0.4405 0.0165 -0.4219 14565TIP3 H1 8800 8.218 4.253 0.641 0.4366 0.5557 -0.4464 14565TIP3 H2 8801 8.243 4.320 0.774 1.2114 -1.0871 0.2709 14566TIP3 OH2 8802 1.199 9.719 10.806 1.1210 -0.3079 -0.3434 14566TIP3 H1 8803 1.182 9.653 10.873 0.7260 0.8405 0.7044 14566TIP3 H2 8804 1.293 9.736 10.813 1.2570 -0.8806 -0.7375 14567TIP3 OH2 8805 9.809 3.249 11.394 -0.1745 0.0670 -0.5337 14567TIP3 H1 8806 9.803 3.251 11.490 -1.1295 0.7631 -0.5923 14567TIP3 H2 8807 9.885 3.304 11.373 -0.2877 0.3577 -0.1930 14568TIP3 OH2 8808 7.998 7.339 4.481 0.2710 0.2433 0.1604 14568TIP3 H1 8809 7.919 7.363 4.434 0.2092 0.2501 0.2677 14568TIP3 H2 8810 8.041 7.274 4.425 0.6387 0.8843 -0.3219 14569TIP3 OH2 8811 12.137 4.923 12.632 0.3207 0.3865 -0.1588 14569TIP3 H1 8812 12.198 4.926 12.558 1.0356 0.9757 0.4348 14569TIP3 H2 8813 12.193 4.909 12.709 -0.4069 -0.1968 0.2868 14570TIP3 OH2 8814 1.651 9.184 13.722 1.0177 0.3979 -0.0136 14570TIP3 H1 8815 1.697 9.104 13.697 -1.2143 -1.6315 1.9325 14570TIP3 H2 8816 1.634 9.229 13.639 1.3956 -1.6512 -1.2746 14571TIP3 OH2 8817 8.871 3.600 14.038 -0.3630 -0.2291 0.0084 14571TIP3 H1 8818 8.853 3.692 14.056 -0.9730 -0.4895 0.8466 14571TIP3 H2 8819 8.798 3.553 14.080 0.6623 -1.1698 0.8015 14572TIP3 OH2 8820 3.640 4.688 8.434 -0.0317 0.1684 -0.4658 14572TIP3 H1 8821 3.628 4.697 8.339 -3.1040 0.1675 -0.1581 14572TIP3 H2 8822 3.613 4.772 8.470 -1.4409 -0.6729 0.5384 14573TIP3 OH2 8823 5.626 0.758 11.177 -0.0371 -0.1960 0.0972 14573TIP3 H1 8824 5.574 0.682 11.203 -0.2262 -0.7340 -1.7328 14573TIP3 H2 8825 5.698 0.761 11.241 -0.1961 -1.7362 0.3746 14574TIP3 OH2 8826 1.422 7.743 1.839 -0.0971 0.5679 -0.1910 14574TIP3 H1 8827 1.496 7.742 1.780 0.6390 0.8387 0.7059 14574TIP3 H2 8828 1.377 7.660 1.823 0.5589 0.2786 -0.5366 14575TIP3 OH2 8829 3.649 4.417 12.500 0.1027 -0.3431 0.5598 14575TIP3 H1 8830 3.642 4.411 12.595 -2.3022 0.5047 0.5120 14575TIP3 H2 8831 3.702 4.495 12.484 -0.6869 0.3499 1.2443 14576TIP3 OH2 8832 3.169 12.044 11.864 0.0047 -0.1873 -0.2054 14576TIP3 H1 8833 3.165 12.107 11.792 -0.0424 0.8032 0.6427 14576TIP3 H2 8834 3.262 12.036 11.883 -0.0737 0.9614 0.8008 14577TIP3 OH2 8835 9.546 4.355 1.913 -0.3018 -0.6600 0.3228 14577TIP3 H1 8836 9.451 4.357 1.903 -0.1340 -0.2510 -1.5093 14577TIP3 H2 8837 9.580 4.377 1.827 1.4671 0.6492 1.2800 14578TIP3 OH2 8838 3.098 11.726 10.202 -0.2233 0.0455 -0.4631 14578TIP3 H1 8839 3.040 11.676 10.259 -0.1989 0.7726 0.2365 14578TIP3 H2 8840 3.060 11.814 10.201 -0.5725 -0.1094 -2.1030 14579TIP3 OH2 8841 11.861 1.769 2.431 -0.5567 0.6321 0.2353 14579TIP3 H1 8842 11.782 1.803 2.389 -1.8416 -1.0587 1.1560 14579TIP3 H2 8843 11.871 1.681 2.395 -1.2394 -0.5597 2.7311 14580TIP3 OH2 8844 4.967 10.290 2.256 -0.0458 -0.6053 0.0979 14580TIP3 H1 8845 4.971 10.254 2.167 -1.0052 -2.6902 0.8347 14580TIP3 H2 8846 4.991 10.382 2.245 1.3925 -1.1562 -2.0787 14581TIP3 OH2 8847 1.344 4.695 9.718 -0.4865 -0.3831 0.3391 14581TIP3 H1 8848 1.367 4.732 9.632 1.1251 2.1441 1.7506 14581TIP3 H2 8849 1.253 4.666 9.707 -0.5781 0.5419 -2.0206 14582TIP3 OH2 8850 5.291 3.059 12.804 -0.3255 -0.1271 -0.1356 14582TIP3 H1 8851 5.248 3.143 12.824 -0.2496 -0.7563 3.0923 14582TIP3 H2 8852 5.243 3.026 12.728 -2.5988 1.2982 0.5745 14583TIP3 OH2 8853 6.479 6.907 0.288 0.4250 -0.0831 0.1552 14583TIP3 H1 8854 6.510 6.816 0.281 0.9429 0.0797 0.2996 14583TIP3 H2 8855 6.531 6.945 0.358 0.3580 0.3917 -0.0485 14584TIP3 OH2 8856 3.681 1.228 1.011 0.3007 -0.5921 -0.2014 14584TIP3 H1 8857 3.601 1.281 1.008 1.0397 0.5012 -0.9675 14584TIP3 H2 8858 3.684 1.185 0.926 0.9651 0.0298 -0.4954 14585TIP3 OH2 8859 1.112 11.832 13.310 0.8205 0.6322 0.5256 14585TIP3 H1 8860 1.033 11.805 13.357 1.6024 -3.6812 -0.2474 14585TIP3 H2 8861 1.082 11.846 13.220 0.5263 1.6839 0.7794 14586TIP3 OH2 8862 8.393 2.148 13.619 0.0500 -0.3542 0.0560 14586TIP3 H1 8863 8.323 2.204 13.586 -2.1678 -2.1023 1.4834 14586TIP3 H2 8864 8.378 2.063 13.577 -1.5018 -2.0109 3.5540 14587TIP3 OH2 8865 10.945 10.650 10.736 -0.1672 -0.1743 0.8083 14587TIP3 H1 8866 11.032 10.646 10.776 0.8039 -1.9460 -1.2780 14587TIP3 H2 8867 10.958 10.696 10.653 -0.9013 -1.5392 -0.1170 14588TIP3 OH2 8868 9.709 11.549 3.890 -0.0379 0.0964 0.4021 14588TIP3 H1 8869 9.793 11.596 3.895 -1.4162 2.7049 1.0681 14588TIP3 H2 8870 9.691 11.543 3.796 0.9204 -0.5604 0.2521 14589TIP3 OH2 8871 1.099 7.405 0.552 0.2992 -0.2087 0.1209 14589TIP3 H1 8872 1.076 7.339 0.487 1.4020 0.2214 -0.7455 14589TIP3 H2 8873 1.150 7.470 0.503 1.0491 0.1927 1.3793 14590TIP3 OH2 8874 3.062 8.069 10.549 0.6532 -0.2166 0.3430 14590TIP3 H1 8875 3.028 8.134 10.488 -0.2040 1.7285 2.7431 14590TIP3 H2 8876 3.033 7.985 10.513 -0.9226 0.9175 -1.2018 14591TIP3 OH2 8877 6.532 2.026 12.666 -0.5769 0.2990 0.1929 14591TIP3 H1 8878 6.543 2.076 12.585 1.8232 -0.7361 -0.2223 14591TIP3 H2 8879 6.487 1.946 12.639 -1.3459 0.7163 0.2224 14592TIP3 OH2 8880 11.601 3.928 13.624 -0.3774 0.1521 0.3631 14592TIP3 H1 8881 11.528 3.879 13.663 -0.9424 -0.3904 -1.2903 14592TIP3 H2 8882 11.558 4.001 13.579 0.1251 0.0408 -0.3031 14593TIP3 OH2 8883 11.516 8.206 2.764 0.0015 0.3376 -0.5144 14593TIP3 H1 8884 11.474 8.248 2.839 0.9375 -0.1562 0.3174 14593TIP3 H2 8885 11.598 8.255 2.752 -0.1669 0.4546 -1.2712 14594TIP3 OH2 8886 6.556 10.881 3.879 -0.1915 -0.4789 -0.4148 14594TIP3 H1 8887 6.488 10.949 3.879 0.7774 0.5311 -0.8746 14594TIP3 H2 8888 6.547 10.839 3.965 -0.0770 1.0266 0.3899 14595TIP3 OH2 8889 3.974 0.508 11.248 -0.1106 0.4321 -0.2690 14595TIP3 H1 8890 3.956 0.602 11.253 1.5848 0.7520 0.9633 14595TIP3 H2 8891 3.994 0.492 11.156 2.8094 2.0290 -0.0545 14596TIP3 OH2 8892 10.107 7.650 12.714 -0.3514 -0.1117 0.6746 14596TIP3 H1 8893 10.020 7.689 12.719 -0.8131 -1.2163 1.8177 14596TIP3 H2 8894 10.118 7.627 12.622 -1.2631 0.0535 0.5123 14597TIP3 OH2 8895 10.092 11.449 2.621 0.0074 -0.4554 0.3043 14597TIP3 H1 8896 10.039 11.440 2.701 0.3246 0.0656 0.5732 14597TIP3 H2 8897 10.160 11.512 2.644 0.5702 -0.8909 -0.1360 14598TIP3 OH2 8898 9.785 7.057 3.480 -0.2587 0.2918 0.2370 14598TIP3 H1 8899 9.786 7.015 3.566 -1.2583 -0.6250 -0.1802 14598TIP3 H2 8900 9.704 7.108 3.478 0.8339 2.1322 0.6514 14599TIP3 OH2 8901 1.664 1.185 4.331 -0.4954 -0.3578 0.2972 14599TIP3 H1 8902 1.699 1.251 4.390 -0.4366 0.5212 -0.6855 14599TIP3 H2 8903 1.739 1.156 4.279 -0.5263 -1.1960 0.6960 14600TIP3 OH2 8904 8.437 9.218 0.315 0.1794 0.1605 0.3734 14600TIP3 H1 8905 8.374 9.287 0.295 -1.1548 -1.7255 -2.7171 14600TIP3 H2 8906 8.396 9.166 0.385 -0.4759 0.4603 0.2154 14601TIP3 OH2 8907 5.838 6.392 12.398 -0.3361 0.3608 -0.1558 14601TIP3 H1 8908 5.846 6.454 12.470 0.4717 -0.7302 0.7369 14601TIP3 H2 8909 5.752 6.410 12.359 0.1750 2.4819 -0.3873 14602TIP3 OH2 8910 5.810 2.965 13.420 -0.0352 0.4959 0.2365 14602TIP3 H1 8911 5.723 2.927 13.407 0.8109 -1.5548 0.2162 14602TIP3 H2 8912 5.864 2.924 13.353 0.9685 1.7495 0.2515 14603TIP3 OH2 8913 0.999 11.328 2.951 0.2881 0.1280 -0.6453 14603TIP3 H1 8914 0.917 11.348 2.907 -0.5132 -1.0909 0.2473 14603TIP3 H2 8915 1.049 11.279 2.886 0.1126 0.4311 -1.0144 14604TIP3 OH2 8916 2.843 8.036 3.125 -0.4273 -0.7919 -0.0228 14604TIP3 H1 8917 2.772 8.009 3.183 -0.4770 0.0121 0.3080 14604TIP3 H2 8918 2.911 8.069 3.184 -1.5395 2.6122 -0.4318 14605TIP3 OH2 8919 10.535 5.337 13.614 0.5719 0.9814 -1.2546 14605TIP3 H1 8920 10.540 5.428 13.643 0.0825 1.0633 -1.4300 14605TIP3 H2 8921 10.619 5.322 13.570 1.5521 0.7029 0.5968 14606TIP3 OH2 8922 9.292 0.469 3.812 -0.1405 0.5246 -0.4776 14606TIP3 H1 8923 9.362 0.483 3.749 -0.0465 -0.3529 -0.5853 14606TIP3 H2 8924 9.213 0.460 3.758 -0.6456 3.0520 -0.2918 14607TIP3 OH2 8925 6.839 3.055 1.556 0.0875 -0.1270 0.2847 14607TIP3 H1 8926 6.777 2.983 1.554 1.0123 -0.9266 -0.7440 14607TIP3 H2 8927 6.913 3.025 1.504 0.2132 1.8150 -0.7782 14608TIP3 OH2 8928 7.419 2.178 11.927 -0.1385 0.0040 0.4035 14608TIP3 H1 8929 7.447 2.185 12.018 1.0132 -0.2594 0.0804 14608TIP3 H2 8930 7.395 2.086 11.917 -1.7590 0.3477 0.8388 14609TIP3 OH2 8931 10.616 6.980 5.036 0.1681 0.0719 0.6855 14609TIP3 H1 8932 10.600 6.975 4.941 -1.3041 0.6650 0.8673 14609TIP3 H2 8933 10.632 6.889 5.062 -2.6882 -0.6345 0.3303 14610TIP3 OH2 8934 11.220 3.732 11.424 -0.4175 0.1167 0.4762 14610TIP3 H1 8935 11.145 3.768 11.470 -0.5448 -0.2729 0.5747 14610TIP3 H2 8936 11.186 3.709 11.337 -0.0692 1.2959 0.0053 14611TIP3 OH2 8937 0.069 6.356 13.328 0.0182 -0.0368 -0.0455 14611TIP3 H1 8938 12.237 6.362 13.352 -0.0070 -2.7359 0.8021 14611TIP3 H2 8939 0.112 6.321 13.406 1.8106 1.2662 -0.3920 14612TIP3 OH2 8940 4.593 11.810 10.890 -0.6027 -0.1458 0.6341 14612TIP3 H1 8941 4.543 11.729 10.883 -0.6062 -0.0897 -0.0920 14612TIP3 H2 8942 4.548 11.871 10.831 0.3465 -0.1151 -0.0838 14613TIP3 OH2 8943 11.605 8.584 8.381 0.3508 -0.0967 -0.6401 14613TIP3 H1 8944 11.531 8.582 8.442 0.4948 0.0883 -0.4557 14613TIP3 H2 8945 11.676 8.540 8.428 0.0059 -1.4231 -1.3064 14614TIP3 OH2 8946 5.550 4.639 1.272 0.2165 -0.4233 -0.6786 14614TIP3 H1 8947 5.565 4.615 1.364 0.0301 -0.3139 -0.6195 14614TIP3 H2 8948 5.634 4.676 1.243 -0.2968 1.3943 0.0234 14615TIP3 OH2 8949 0.439 11.491 11.793 0.7039 0.6009 0.1790 14615TIP3 H1 8950 0.512 11.534 11.837 1.0092 -2.0550 2.5689 14615TIP3 H2 8951 0.479 11.429 11.733 0.5096 -0.6678 1.2956 14616TIP3 OH2 8952 11.131 9.172 11.943 -0.1551 0.0057 0.0672 14616TIP3 H1 8953 11.155 9.230 12.016 0.2117 -0.3788 0.2574 14616TIP3 H2 8954 11.148 9.224 11.865 0.7765 -0.0608 0.2176 14617TIP3 OH2 8955 3.581 1.405 3.518 -0.1000 0.1493 0.2374 14617TIP3 H1 8956 3.501 1.377 3.562 0.7176 0.5883 2.1013 14617TIP3 H2 8957 3.636 1.442 3.587 1.1960 1.0807 -1.1944 14618TIP3 OH2 8958 5.684 5.965 3.372 0.4748 -0.1240 0.0549 14618TIP3 H1 8959 5.673 5.900 3.442 0.9218 0.2710 0.5059 14618TIP3 H2 8960 5.779 5.969 3.359 0.3985 -0.1258 -0.5122 14619TIP3 OH2 8961 11.998 6.697 3.235 -0.1353 0.2184 -0.4560 14619TIP3 H1 8962 12.037 6.649 3.162 -0.8704 -0.1968 -0.5840 14619TIP3 H2 8963 11.974 6.782 3.198 3.9814 2.0095 0.4797 14620TIP3 OH2 8964 7.136 0.601 1.563 0.3811 -0.3137 0.2672 14620TIP3 H1 8965 7.229 0.579 1.553 0.0609 -0.9234 -1.7458 14620TIP3 H2 8966 7.093 0.516 1.571 -0.1393 -0.0846 -0.1231 14621TIP3 OH2 8967 2.790 1.865 12.723 -0.2614 0.5147 0.3017 14621TIP3 H1 8968 2.863 1.846 12.665 -0.8571 -1.6882 0.1967 14621TIP3 H2 8969 2.712 1.851 12.669 -0.7948 0.6599 1.0125 14622TIP3 OH2 8970 8.024 11.004 11.074 -0.2294 0.0076 -0.3166 14622TIP3 H1 8971 8.111 11.015 11.113 -0.3794 -0.8160 0.2797 14622TIP3 H2 8972 7.980 11.087 11.091 0.4871 0.4961 -0.7680 14623TIP3 OH2 8973 1.638 6.981 0.842 -0.3360 -0.6064 -0.0261 14623TIP3 H1 8974 1.655 7.075 0.841 -3.6912 0.1077 -0.0304 14623TIP3 H2 8975 1.636 6.958 0.935 0.0184 -0.5696 -0.0093 14624TIP3 OH2 8976 0.529 5.709 1.826 -0.2205 0.2987 0.1360 14624TIP3 H1 8977 0.441 5.730 1.796 0.0246 -1.0466 -1.6836 14624TIP3 H2 8978 0.518 5.686 1.919 -1.6203 0.9963 0.1687 14625TIP3 OH2 8979 3.243 6.311 12.442 0.0526 -0.0909 0.3359 14625TIP3 H1 8980 3.154 6.301 12.473 -0.2472 0.0787 -0.4433 14625TIP3 H2 8981 3.246 6.260 12.360 0.8701 -0.6970 0.7226 14626TIP3 OH2 8982 6.588 11.339 13.978 0.5019 0.0915 -0.0839 14626TIP3 H1 8983 6.555 11.250 13.992 -0.3856 0.5822 1.2393 14626TIP3 H2 8984 6.529 11.377 13.912 1.0345 -0.3774 -0.8292 14627TIP3 OH2 8985 10.633 9.077 10.672 0.0783 0.0767 0.6274 14627TIP3 H1 8986 10.608 8.996 10.628 0.7773 0.5198 -0.6386 14627TIP3 H2 8987 10.575 9.143 10.634 0.4759 0.4149 0.6058 14628TIP3 OH2 8988 5.382 9.242 5.355 -0.1892 -0.4592 0.2903 14628TIP3 H1 8989 5.477 9.249 5.364 -0.1045 -0.6545 -0.3829 14628TIP3 H2 8990 5.369 9.201 5.270 -0.9162 1.7609 -0.7678 14629TIP3 OH2 8991 1.598 3.525 3.448 -0.3983 -0.4316 0.0338 14629TIP3 H1 8992 1.564 3.603 3.493 0.2757 1.3803 -2.3704 14629TIP3 H2 8993 1.615 3.555 3.359 -0.4634 -3.4870 -1.1171 14630TIP3 OH2 8994 8.485 10.176 2.153 0.0980 0.4475 -0.0845 14630TIP3 H1 8995 8.561 10.158 2.098 -0.1743 1.1485 -0.7187 14630TIP3 H2 8996 8.454 10.091 2.182 -0.1891 0.0079 -1.6254 14631TIP3 OH2 8997 6.581 4.717 4.432 0.3169 0.0619 -0.3495 14631TIP3 H1 8998 6.493 4.752 4.450 0.8829 2.3781 -1.6841 14631TIP3 H2 8999 6.631 4.736 4.511 0.2534 1.0936 -0.5412 14632TIP3 OH2 9000 4.509 4.732 13.129 0.3358 -0.5282 -0.1486 14632TIP3 H1 9001 4.580 4.697 13.076 0.9856 -1.4845 1.2931 14632TIP3 H2 9002 4.517 4.687 13.213 -0.6576 0.9248 0.7727 14633TIP3 OH2 9003 0.568 7.521 8.426 0.2799 -0.0129 -0.2253 14633TIP3 H1 9004 0.628 7.448 8.416 1.2122 0.9139 -1.7587 14633TIP3 H2 9005 0.607 7.576 8.494 -0.1646 -0.6671 0.5726 14634TIP3 OH2 9006 5.910 0.092 4.886 -0.1163 -0.0853 -0.8723 14634TIP3 H1 9007 5.904 0.039 4.965 -2.0957 0.5960 -0.4911 14634TIP3 H2 9008 6.003 0.113 4.877 0.1768 -0.3188 1.1742 14635TIP3 OH2 9009 2.992 6.007 12.092 -0.1047 -0.2440 0.4365 14635TIP3 H1 9010 3.002 5.959 12.010 -3.0066 -0.3022 0.0364 14635TIP3 H2 9011 2.914 5.970 12.132 1.5985 -0.7309 3.6746 14636TIP3 OH2 9012 5.787 10.127 13.716 0.3932 -0.5385 0.3317 14636TIP3 H1 9013 5.861 10.181 13.689 1.2551 -0.8926 1.8850 14636TIP3 H2 9014 5.727 10.188 13.760 0.4510 -0.5116 0.3734 14637TIP3 OH2 9015 10.610 12.214 3.770 -0.1687 -0.0578 0.0827 14637TIP3 H1 9016 10.556 12.254 3.702 1.2207 -0.4554 -1.3239 14637TIP3 H2 9017 10.649 0.027 3.816 0.4481 0.2441 -0.8887 14638TIP3 OH2 9018 10.570 0.111 0.927 0.4363 -0.6329 0.4237 14638TIP3 H1 9019 10.635 0.142 0.990 -0.7269 -0.6233 1.6675 14638TIP3 H2 9020 10.553 0.186 0.871 0.6041 -0.2483 0.8737 14639TIP3 OH2 9021 8.903 7.513 11.312 0.2081 0.4240 0.2026 14639TIP3 H1 9022 8.998 7.527 11.309 0.2101 0.2168 -2.0074 14639TIP3 H2 9023 8.868 7.593 11.351 1.0882 2.0022 -2.0287 14640TIP3 OH2 9024 11.585 1.449 1.370 -0.5410 -0.1116 0.6679 14640TIP3 H1 9025 11.574 1.492 1.285 0.3797 -2.0875 -0.5205 14640TIP3 H2 9026 11.616 1.519 1.428 0.9176 0.8469 -1.1647 14641TIP3 OH2 9027 10.894 0.571 0.953 0.4312 -0.6466 0.3235 14641TIP3 H1 9028 10.852 0.503 0.899 0.8683 -0.4349 -0.2966 14641TIP3 H2 9029 10.946 0.621 0.891 2.0294 -1.2093 1.1532 14642TIP3 OH2 9030 6.807 1.620 14.226 -0.1084 0.2960 -0.0403 14642TIP3 H1 9031 6.712 1.631 14.223 0.0382 1.4755 -0.5047 14642TIP3 H2 9032 6.827 1.605 0.086 -0.5774 1.6971 0.3043 14643TIP3 OH2 9033 7.918 10.129 0.543 -0.0160 0.2553 0.1621 14643TIP3 H1 9034 8.012 10.140 0.557 0.5490 1.0915 -3.2226 14643TIP3 H2 9035 7.882 10.218 0.547 -0.0328 0.3753 -1.6613 14644TIP3 OH2 9036 6.113 5.318 11.607 -0.1457 0.4098 -0.4031 14644TIP3 H1 9037 6.184 5.368 11.568 -0.9059 1.3313 -0.6303 14644TIP3 H2 9038 6.131 5.320 11.701 0.7918 -0.4236 -0.5434 14645TIP3 OH2 9039 7.061 2.661 2.796 0.1502 -0.0666 0.3346 14645TIP3 H1 9040 7.112 2.581 2.813 1.4852 1.0916 2.2558 14645TIP3 H2 9041 7.118 2.732 2.827 -0.3346 1.8104 -2.7333 14646TIP3 OH2 9042 8.344 2.490 10.190 0.1321 -0.5670 -0.5483 14646TIP3 H1 9043 8.384 2.456 10.110 1.6134 1.7619 -0.8808 14646TIP3 H2 9044 8.264 2.534 10.160 -1.3518 -2.8856 -0.2144 14647TIP3 OH2 9045 6.671 12.195 10.344 0.2464 -0.2572 0.2626 14647TIP3 H1 9046 6.729 12.253 10.393 -0.9412 0.8193 0.4623 14647TIP3 H2 9047 6.632 12.138 10.410 0.2234 -0.2173 0.2844 14648TIP3 OH2 9048 4.550 9.122 2.333 -0.6026 -0.4588 0.2212 14648TIP3 H1 9049 4.645 9.125 2.332 -0.5048 -1.7237 1.8472 14648TIP3 H2 9050 4.528 9.033 2.305 -1.2949 -0.3650 0.4464 14649TIP3 OH2 9051 7.868 11.317 12.786 0.0351 0.0387 0.5546 14649TIP3 H1 9052 7.797 11.337 12.726 -0.0260 -1.2762 0.1521 14649TIP3 H2 9053 7.941 11.370 12.756 0.2425 -1.1593 -1.2145 14650TIP3 OH2 9054 8.846 11.891 2.909 0.3233 0.4945 -0.1348 14650TIP3 H1 9055 8.790 11.888 2.987 2.8979 0.3103 1.8605 14650TIP3 H2 9056 8.845 11.802 2.876 -1.5018 0.7640 -0.9365 14651TIP3 OH2 9057 0.681 5.336 13.047 0.8693 0.2404 0.5698 14651TIP3 H1 9058 0.740 5.314 12.974 2.7960 -0.4764 2.2568 14651TIP3 H2 9059 0.630 5.257 13.061 0.9116 0.1779 0.3792 14652TIP3 OH2 9060 8.478 9.712 3.332 -0.1240 0.3925 -0.5315 14652TIP3 H1 9061 8.558 9.693 3.381 -0.2145 -0.8168 -0.8157 14652TIP3 H2 9062 8.501 9.783 3.272 1.0181 -0.5956 -1.2976 14653TIP3 OH2 9063 3.992 2.643 12.048 -0.3139 0.2306 0.2339 14653TIP3 H1 9064 3.993 2.574 11.982 -1.5305 0.2397 0.1719 14653TIP3 H2 9065 4.040 2.715 12.008 -3.0705 1.1408 -1.7339 14654TIP3 OH2 9066 3.652 3.274 5.073 -0.4698 0.4229 0.2780 14654TIP3 H1 9067 3.604 3.213 5.129 0.2460 0.5571 1.0601 14654TIP3 H2 9068 3.592 3.294 5.002 -0.1191 -2.5889 -1.0284 14655TIP3 OH2 9069 7.458 12.107 13.644 0.2364 0.1767 0.7677 14655TIP3 H1 9070 7.542 12.153 13.655 0.8890 -0.0995 -2.1884 14655TIP3 H2 9071 7.402 12.170 13.598 -1.1073 0.2002 2.3202 14656TIP3 OH2 9072 6.106 5.277 13.671 -0.5494 -0.1215 -0.2252 14656TIP3 H1 9073 6.156 5.200 13.700 -0.5852 -0.5978 -1.3688 14656TIP3 H2 9074 6.024 5.272 13.720 -0.6928 -1.0157 -0.5346 14657TIP3 OH2 9075 8.515 2.737 1.813 0.1493 0.0546 0.1406 14657TIP3 H1 9076 8.529 2.802 1.882 0.9475 -0.7054 0.7243 14657TIP3 H2 9077 8.557 2.657 1.847 0.2176 -0.4373 -1.0574 14658TIP3 OH2 9078 0.544 6.561 13.883 0.2976 -0.3650 0.5091 14658TIP3 H1 9079 0.520 6.468 13.881 -0.6481 -0.1579 -2.2836 14658TIP3 H2 9080 0.637 6.561 13.904 0.1761 -1.8866 1.2030 14659TIP3 OH2 9081 6.915 2.654 3.820 -0.6521 -0.4636 0.0357 14659TIP3 H1 9082 6.976 2.710 3.772 -1.2948 0.8785 0.7537 14659TIP3 H2 9083 6.860 2.615 3.752 -1.5243 1.3816 -0.3627 14660TIP3 OH2 9084 5.202 8.722 10.560 -0.3552 0.7366 -0.7510 14660TIP3 H1 9085 5.116 8.762 10.559 0.0831 1.7288 -2.1646 14660TIP3 H2 9086 5.253 8.772 10.496 0.9897 -0.4180 -0.6510 14661TIP3 OH2 9087 6.928 5.047 1.667 0.0899 1.2022 0.5547 14661TIP3 H1 9088 6.957 5.126 1.714 -2.5031 1.9541 1.0307 14661TIP3 H2 9089 6.869 5.080 1.599 -1.3290 -0.3290 0.9964 14662TIP3 OH2 9090 4.066 12.181 12.675 0.5701 0.1246 0.8688 14662TIP3 H1 9091 3.974 12.157 12.663 0.4672 0.4641 0.9757 14662TIP3 H2 9092 4.115 12.109 12.635 0.2868 2.0764 -3.4573 14663TIP3 OH2 9093 2.643 2.754 12.408 -0.3962 -0.2451 -0.5455 14663TIP3 H1 9094 2.574 2.808 12.446 1.0959 0.4367 1.4045 14663TIP3 H2 9095 2.703 2.817 12.367 -0.4430 -0.7454 -1.3982 14664TIP3 OH2 9096 5.697 11.374 1.873 0.6533 0.4611 -0.0516 14664TIP3 H1 9097 5.650 11.316 1.812 0.1463 -1.0276 1.6547 14664TIP3 H2 9098 5.784 11.334 1.880 0.6449 0.5025 0.3169 14665TIP3 OH2 9099 3.651 11.801 4.056 -0.0963 0.6132 0.3578 14665TIP3 H1 9100 3.707 11.817 4.131 -1.2500 1.5159 1.0528 14665TIP3 H2 9101 3.692 11.850 3.984 0.7299 0.1572 0.5065 14666TIP3 OH2 9102 6.567 9.934 11.845 -0.0246 0.1647 -0.3063 14666TIP3 H1 9103 6.522 10.008 11.887 1.6732 -0.0328 2.0778 14666TIP3 H2 9104 6.522 9.857 11.878 0.1191 0.0639 -0.3432 14667TIP3 OH2 9105 9.236 0.128 3.629 0.0039 0.1372 -0.3059 14667TIP3 H1 9106 9.251 0.174 3.546 1.3308 2.5342 1.1227 14667TIP3 H2 9107 9.299 0.056 3.629 -1.8670 -1.6409 -2.4511 14668TIP3 OH2 9108 6.109 11.146 2.577 -0.0154 0.1540 0.2858 14668TIP3 H1 9109 6.066 11.205 2.516 0.0588 2.2680 2.1441 14668TIP3 H2 9110 6.094 11.058 2.541 -1.4830 1.1705 -1.7563 14669TIP3 OH2 9111 7.203 2.784 4.779 0.2477 -0.0816 -0.0213 14669TIP3 H1 9112 7.259 2.835 4.838 -0.0644 0.4606 -0.1850 14669TIP3 H2 9113 7.123 2.769 4.828 -0.2522 0.8913 -0.5070 14670TIP3 OH2 9114 11.166 4.231 12.521 -0.0338 -0.5003 0.2146 14670TIP3 H1 9115 11.193 4.270 12.604 0.3718 -0.9536 0.2985 14670TIP3 H2 9116 11.078 4.267 12.505 0.9153 1.7039 -0.5180 14671TIP3 OH2 9117 2.038 9.606 13.038 0.4625 0.2693 0.2079 14671TIP3 H1 9118 2.118 9.605 12.985 1.0085 1.3067 0.9855 14671TIP3 H2 9119 2.021 9.514 13.058 1.8148 0.0849 0.5596 14672TIP3 OH2 9120 2.363 1.827 14.214 0.1939 0.2816 -0.1405 14672TIP3 H1 9121 2.440 1.804 0.033 0.4472 0.3909 -0.4636 14672TIP3 H2 9122 2.390 1.811 14.123 -0.0528 0.6292 -0.2760 14673TIP3 OH2 9123 7.244 1.993 4.473 0.1167 -0.3888 0.0982 14673TIP3 H1 9124 7.261 1.989 4.567 -0.1445 0.3353 0.1878 14673TIP3 H2 9125 7.173 1.930 4.458 0.6304 -1.0106 0.2686 14674TIP3 OH2 9126 6.033 4.273 13.278 -0.1520 -0.0707 -0.0444 14674TIP3 H1 9127 6.010 4.186 13.310 -0.1123 -0.1751 -0.2987 14674TIP3 H2 9128 6.060 4.321 13.357 1.6006 -0.8436 -0.1194 14675TIP3 OH2 9129 3.215 4.136 10.305 -0.5280 -0.6991 -0.1331 14675TIP3 H1 9130 3.295 4.171 10.345 -0.3936 0.3295 -1.2400 14675TIP3 H2 9131 3.147 4.148 10.372 -0.2571 0.7628 -0.0939 14676TIP3 OH2 9132 2.160 1.702 1.530 0.4725 -0.6044 -0.2721 14676TIP3 H1 9133 2.142 1.796 1.533 1.8313 -0.3213 -0.3243 14676TIP3 H2 9134 2.086 1.665 1.483 0.1466 0.5019 -0.6692 14677TIP3 OH2 9135 11.250 1.834 2.819 -0.1079 -0.6052 0.2654 14677TIP3 H1 9136 11.268 1.739 2.817 0.3263 -0.5221 -1.3999 14677TIP3 H2 9137 11.155 1.840 2.821 -0.1755 -1.0929 -0.8171 14678TIP3 OH2 9138 5.263 1.016 1.395 -0.1107 0.1753 0.1061 14678TIP3 H1 9139 5.207 1.036 1.320 -2.1862 0.4121 1.6433 14678TIP3 H2 9140 5.262 0.920 1.401 0.7426 0.1040 -0.6178 14679TIP3 OH2 9141 2.195 5.460 0.955 -0.0537 -0.2208 -0.3201 14679TIP3 H1 9142 2.169 5.532 0.898 -2.0190 0.1015 0.8782 14679TIP3 H2 9143 2.261 5.497 1.013 -0.4280 0.3968 -0.2781 14680TIP3 OH2 9144 12.163 2.422 1.069 0.0858 -0.0199 -0.0013 14680TIP3 H1 9145 12.096 2.372 1.024 -0.0125 0.5608 -0.5206 14680TIP3 H2 9146 12.240 2.365 1.071 -0.6570 -1.0435 1.3894 14681TIP3 OH2 9147 4.653 5.616 0.798 0.0809 -0.0221 0.1718 14681TIP3 H1 9148 4.627 5.693 0.848 -2.7668 0.9025 -2.4727 14681TIP3 H2 9149 4.571 5.569 0.782 0.7975 -0.2820 -3.4870 14682TIP3 OH2 9150 7.081 5.750 5.011 -0.3840 0.3540 0.0725 14682TIP3 H1 9151 6.996 5.789 5.028 -0.6258 -0.7742 1.7128 14682TIP3 H2 9152 7.071 5.706 4.926 -1.2471 0.7107 -0.0173 14683TIP3 OH2 9153 0.310 9.263 1.632 0.5577 0.7574 -0.5252 14683TIP3 H1 9154 0.340 9.290 1.545 -1.0408 1.9912 -0.7411 14683TIP3 H2 9155 0.262 9.338 1.665 -0.3972 -0.3403 0.6859 14684TIP3 OH2 9156 2.772 2.456 4.015 0.0087 0.0179 0.6164 14684TIP3 H1 9157 2.760 2.519 3.944 -0.0863 -0.3850 0.2656 14684TIP3 H2 9158 2.683 2.428 4.037 0.0615 -0.1182 0.6549 14685TIP3 OH2 9159 6.084 1.015 5.019 0.2888 -0.1516 -0.3669 14685TIP3 H1 9160 6.174 0.983 5.025 0.8791 1.4661 -0.1639 14685TIP3 H2 9161 6.092 1.111 5.017 -1.5068 0.0773 1.0239 14686TIP3 OH2 9162 10.934 4.154 12.827 0.3589 -0.1674 0.4738 14686TIP3 H1 9163 10.843 4.149 12.800 0.8926 -2.3446 -1.2185 14686TIP3 H2 9164 10.935 4.119 12.917 -0.6042 1.1238 1.0107 14687TIP3 OH2 9165 0.580 2.829 6.127 -0.6965 0.2627 0.0826 14687TIP3 H1 9166 0.674 2.841 6.121 -0.5786 -0.6222 0.0222 14687TIP3 H2 9167 0.550 2.828 6.036 -0.9835 2.0158 0.1195 14688TIP3 OH2 9168 8.702 9.198 10.996 0.0235 -0.1900 -0.4069 14688TIP3 H1 9169 8.647 9.128 10.959 0.4724 -0.1011 -1.2710 14688TIP3 H2 9170 8.639 9.262 11.028 -0.4984 -2.0533 2.7241 14689TIP3 OH2 9171 7.254 6.626 10.906 0.2526 -0.0949 -0.3005 14689TIP3 H1 9172 7.340 6.610 10.945 -0.3024 -2.7555 0.0051 14689TIP3 H2 9173 7.207 6.676 10.973 1.0958 0.2049 0.0888 14690TIP3 OH2 9174 9.129 0.916 0.371 -0.3127 -0.7595 0.0371 14690TIP3 H1 9175 9.132 0.955 0.458 -0.7866 -0.9352 0.1349 14690TIP3 H2 9176 9.175 0.832 0.381 -1.4992 -1.3861 0.4456 14691TIP3 OH2 9177 11.844 5.567 1.268 0.0338 0.1806 -0.3920 14691TIP3 H1 9178 11.926 5.600 1.302 0.1442 0.1609 -0.6402 14691TIP3 H2 9179 11.867 5.486 1.222 -0.2724 -0.4179 0.4688 14692TIP3 OH2 9180 3.529 2.226 2.659 -0.0758 -0.1828 -0.9796 14692TIP3 H1 9181 3.537 2.318 2.683 -2.1026 0.0748 -1.0483 14692TIP3 H2 9182 3.617 2.199 2.634 1.2017 0.8378 2.0640 14693TIP3 OH2 9183 2.878 6.449 10.465 -0.0697 -0.6768 -0.6773 14693TIP3 H1 9184 2.922 6.446 10.380 0.3380 -0.5074 -0.4738 14693TIP3 H2 9185 2.944 6.483 10.525 -0.6024 -0.0657 -0.4366 14694TIP3 OH2 9186 1.943 8.865 2.003 0.3799 0.3743 -0.2898 14694TIP3 H1 9187 1.970 8.921 2.075 1.1007 0.7036 -0.7969 14694TIP3 H2 9188 1.850 8.882 1.992 0.7505 2.1316 -0.9841 14695TIP3 OH2 9189 6.212 12.129 4.810 -0.2488 0.6369 -0.0896 14695TIP3 H1 9190 6.168 12.205 4.771 0.4343 0.9229 -0.3149 14695TIP3 H2 9191 6.289 12.166 4.853 0.0238 0.0836 -0.0952 14696TIP3 OH2 9192 9.118 0.016 1.311 -0.0428 0.3012 -0.4179 14696TIP3 H1 9193 9.059 12.236 1.248 0.8507 0.0187 -1.0966 14696TIP3 H2 9194 9.184 12.210 1.328 0.8496 1.0827 -0.7330 14697TIP3 OH2 9195 0.420 6.120 12.692 0.7382 0.4323 -0.4904 14697TIP3 H1 9196 0.367 6.131 12.613 -0.1690 -1.2675 -0.1842 14697TIP3 H2 9197 0.436 6.209 12.724 -1.9108 1.0560 -0.6479 14698TIP3 OH2 9198 8.328 10.375 2.081 -0.3756 0.4880 -0.5671 14698TIP3 H1 9199 8.373 10.293 2.100 0.2658 0.9113 -0.2079 14698TIP3 H2 9200 8.353 10.433 2.153 -2.1639 0.4958 0.0997 14699TIP3 OH2 9201 9.143 10.132 12.539 0.1994 -0.0637 0.1312 14699TIP3 H1 9202 9.137 10.224 12.513 -0.3898 0.1109 0.8640 14699TIP3 H2 9203 9.173 10.135 12.630 -1.2320 -0.5288 0.6401 14700TIP3 OH2 9204 8.146 10.343 14.185 -0.2982 0.0647 0.2892 14700TIP3 H1 9205 8.105 10.400 14.121 -0.1027 -0.0118 0.0932 14700TIP3 H2 9206 8.074 10.301 14.232 -0.4446 -0.3520 -0.3007 14701TIP3 OH2 9207 6.173 4.799 11.614 -0.3762 0.6435 -0.0595 14701TIP3 H1 9208 6.269 4.805 11.616 -0.3494 0.7424 -1.1169 14701TIP3 H2 9209 6.144 4.890 11.607 -0.5082 0.5534 -0.7308 14702TIP3 OH2 9210 3.328 9.257 3.552 -0.0468 0.4238 -0.4844 14702TIP3 H1 9211 3.419 9.285 3.552 -0.3971 1.7306 1.0129 14702TIP3 H2 9212 3.317 9.209 3.634 -0.5856 -0.2076 -0.9156 14703TIP3 OH2 9213 0.420 7.059 4.526 0.3753 0.1535 -0.5395 14703TIP3 H1 9214 0.472 7.030 4.602 1.8390 0.1533 -1.5044 14703TIP3 H2 9215 0.390 7.147 4.550 -2.4269 -1.2059 1.5826 14704TIP3 OH2 9216 5.628 5.862 13.642 -0.3487 -0.3111 0.0454 14704TIP3 H1 9217 5.559 5.870 13.707 -0.0000 -0.8815 0.4984 14704TIP3 H2 9218 5.597 5.794 13.582 0.1381 -1.0930 0.6696 14705TIP3 OH2 9219 10.326 5.664 3.103 0.7177 0.2063 0.6438 14705TIP3 H1 9220 10.293 5.578 3.077 1.7355 -0.8338 2.5160 14705TIP3 H2 9221 10.380 5.692 3.029 -1.6483 0.4790 -1.0841 14706TIP3 OH2 9222 7.589 4.785 1.959 0.3455 -0.4465 -0.0492 14706TIP3 H1 9223 7.625 4.824 2.038 0.4117 -1.7358 0.5672 14706TIP3 H2 9224 7.547 4.704 1.988 1.0042 -1.3229 -1.4253 14707TIP3 OH2 9225 7.727 6.533 0.657 0.1460 -0.3726 0.0686 14707TIP3 H1 9226 7.685 6.591 0.593 2.8252 -0.2530 -1.7665 14707TIP3 H2 9227 7.763 6.462 0.605 -0.8881 -2.4036 1.9910 14708TIP3 OH2 9228 3.363 7.908 9.200 -0.3187 -0.2736 0.6660 14708TIP3 H1 9229 3.325 7.993 9.177 -0.2884 -0.2693 0.6298 14708TIP3 H2 9230 3.318 7.845 9.142 0.1246 -0.1938 0.2269 14709TIP3 OH2 9231 9.754 1.314 1.649 -0.0229 -0.1290 -0.3916 14709TIP3 H1 9232 9.711 1.371 1.584 1.4485 0.7357 -0.6491 14709TIP3 H2 9233 9.714 1.339 1.732 -1.9036 -1.2158 -0.9103 14710TIP3 OH2 9234 2.461 4.126 0.210 -0.0987 -0.1272 -0.0966 14710TIP3 H1 9235 2.473 4.051 0.152 0.6689 0.6042 -0.9230 14710TIP3 H2 9236 2.540 4.127 0.264 0.1297 0.3634 -0.4309 14711TIP3 OH2 9237 0.068 7.797 12.208 0.6177 -0.1282 0.4568 14711TIP3 H1 9238 0.074 7.884 12.168 0.2289 -0.2004 0.2335 14711TIP3 H2 9239 0.159 7.769 12.220 0.8108 1.0321 2.1287 14712TIP3 OH2 9240 2.546 10.326 1.358 -0.3361 0.0141 0.0842 14712TIP3 H1 9241 2.585 10.395 1.412 1.4417 -0.2754 -0.7412 14712TIP3 H2 9242 2.452 10.333 1.373 -0.0215 1.1186 1.7820 14713TIP3 OH2 9243 0.379 6.487 1.261 -0.4355 0.0442 -0.2876 14713TIP3 H1 9244 0.361 6.404 1.304 1.2224 -1.2194 -1.8589 14713TIP3 H2 9245 0.310 6.496 1.195 -1.9227 1.0931 1.3322 14714TIP3 OH2 9246 3.844 8.852 5.106 -0.1825 -0.0898 -0.3803 14714TIP3 H1 9247 3.899 8.774 5.095 0.4116 0.3924 -0.9436 14714TIP3 H2 9248 3.889 8.904 5.172 0.0532 0.3116 -0.8492 14715TIP3 OH2 9249 5.289 3.408 1.349 0.0022 0.4432 -0.3443 14715TIP3 H1 9250 5.291 3.331 1.406 -0.0458 -0.2475 -1.2502 14715TIP3 H2 9251 5.375 3.408 1.306 -0.6028 -0.0812 -1.5939 14716TIP3 OH2 9252 0.476 8.000 0.279 -0.2935 -0.2950 -0.8726 14716TIP3 H1 9253 0.419 7.954 0.341 1.0458 -0.5000 0.2407 14716TIP3 H2 9254 0.557 7.950 0.279 0.5853 1.0873 -0.9410 14717TIP3 OH2 9255 11.430 2.749 13.094 -0.4212 -0.2291 -0.3887 14717TIP3 H1 9256 11.501 2.730 13.032 0.9149 1.0496 0.6632 14717TIP3 H2 9257 11.408 2.664 13.131 -0.9194 -0.9551 -2.2243 14718TIP3 OH2 9258 6.067 0.232 2.835 0.6742 0.0455 -0.2716 14718TIP3 H1 9259 6.026 0.258 2.753 -1.0089 -2.0300 -0.1801 14718TIP3 H2 9260 6.118 0.154 2.813 1.3864 0.3096 0.3908 14719TIP3 OH2 9261 6.449 8.983 9.840 0.1365 0.2694 -0.1803 14719TIP3 H1 9262 6.401 9.054 9.882 -0.0237 -0.6783 1.2967 14719TIP3 H2 9263 6.382 8.917 9.819 0.3304 0.3855 -1.2316 14720TIP3 OH2 9264 7.212 0.033 2.652 -0.4999 0.4943 0.3031 14720TIP3 H1 9265 7.125 0.003 2.677 -0.3695 0.7244 1.0502 14720TIP3 H2 9266 7.223 0.116 2.698 -0.2142 0.8889 -0.4560 14721TIP3 OH2 9267 4.830 7.442 12.946 -0.2113 0.2764 0.0161 14721TIP3 H1 9268 4.778 7.415 13.022 0.6994 0.4075 0.7015 14721TIP3 H2 9269 4.914 7.398 12.959 -0.4141 -0.6363 -1.5208 14722TIP3 OH2 9270 11.435 1.327 8.986 0.5647 0.1416 -0.3483 14722TIP3 H1 9271 11.441 1.423 8.984 -1.3259 0.3352 0.7634 14722TIP3 H2 9272 11.364 1.307 8.925 1.2470 -0.6026 -0.9079 14723TIP3 OH2 9273 5.597 8.523 12.951 0.1276 -0.0778 0.6047 14723TIP3 H1 9274 5.584 8.428 12.946 -2.3641 0.2555 -1.8691 14723TIP3 H2 9275 5.677 8.539 12.901 -0.1326 -0.7915 -0.0615 14724TIP3 OH2 9276 7.840 4.938 0.001 0.5891 -0.1509 0.3049 14724TIP3 H1 9277 7.901 4.876 14.195 -0.5671 -1.6760 0.8308 14724TIP3 H2 9278 7.854 4.930 0.095 -0.8899 -1.0953 0.4880 14725TIP3 OH2 9279 7.116 9.513 3.526 0.4803 -0.2634 0.1950 14725TIP3 H1 9280 7.138 9.461 3.603 1.3554 2.2118 1.7484 14725TIP3 H2 9281 7.026 9.542 3.541 0.1885 -0.8268 -0.3949 14726TIP3 OH2 9282 4.415 8.325 1.517 -0.8156 0.2255 -0.1885 14726TIP3 H1 9283 4.371 8.255 1.468 2.0832 -0.5897 -1.8901 14726TIP3 H2 9284 4.422 8.397 1.454 -2.2729 1.4727 1.0130 14727TIP3 OH2 9285 7.382 1.343 14.171 0.1978 0.3501 0.0135 14727TIP3 H1 9286 7.294 1.351 14.209 0.5540 1.7894 0.6156 14727TIP3 H2 9287 7.376 1.389 14.087 -0.3794 -2.1516 -1.4130 14728TIP3 OH2 9288 1.595 3.922 9.546 -0.2727 0.1469 0.0053 14728TIP3 H1 9289 1.676 3.874 9.561 0.6808 1.6733 -0.0702 14728TIP3 H2 9290 1.567 3.894 9.459 -0.5013 -1.2620 0.4881 14729TIP3 OH2 9291 2.844 1.102 12.698 -0.4190 0.2407 -0.2457 14729TIP3 H1 9292 2.770 1.162 12.690 1.3292 2.6830 0.7055 14729TIP3 H2 9293 2.833 1.062 12.784 0.7644 2.8016 1.2188 14730TIP3 OH2 9294 10.381 2.082 10.418 -0.6477 -0.7571 0.3602 14730TIP3 H1 9295 10.329 2.161 10.405 0.4123 0.2875 2.0949 14730TIP3 H2 9296 10.403 2.052 10.330 0.4816 1.9422 -0.3527 14731TIP3 OH2 9297 6.386 11.513 9.535 -0.2308 -0.3921 0.3107 14731TIP3 H1 9298 6.306 11.484 9.579 -0.6531 0.8134 0.3706 14731TIP3 H2 9299 6.432 11.565 9.601 0.6162 -1.0971 0.2812 14732TIP3 OH2 9300 2.785 8.751 10.766 -0.3625 0.0073 0.0719 14732TIP3 H1 9301 2.763 8.753 10.859 -1.1660 0.9017 -0.1192 14732TIP3 H2 9302 2.877 8.777 10.763 -0.2398 -0.3551 0.6446 14733TIP3 OH2 9303 0.180 8.780 5.887 -0.6083 -0.5332 0.6180 14733TIP3 H1 9304 0.249 8.845 5.875 -2.2199 1.1884 0.2262 14733TIP3 H2 9305 0.179 8.764 5.982 -0.3384 0.1522 0.7385 14734TIP3 OH2 9306 2.580 6.284 1.004 0.0293 0.5263 -0.3352 14734TIP3 H1 9307 2.529 6.336 1.066 0.0414 -0.3464 0.4330 14734TIP3 H2 9308 2.520 6.267 0.932 -2.0222 -3.2152 1.9504 14735TIP3 OH2 9309 1.316 7.544 13.433 0.1098 0.4938 -0.2616 14735TIP3 H1 9310 1.315 7.603 13.508 -0.0417 -1.3015 1.2008 14735TIP3 H2 9311 1.321 7.457 13.471 -2.1363 -0.6165 -2.2596 14736TIP3 OH2 9312 5.130 8.740 12.845 0.1700 -0.3435 -0.4487 14736TIP3 H1 9313 5.071 8.702 12.780 -1.0009 0.2900 0.2010 14736TIP3 H2 9314 5.187 8.668 12.871 0.5471 -0.6461 -2.0345 14737TIP3 OH2 9315 4.887 11.917 2.735 0.6736 -0.6847 -0.3086 14737TIP3 H1 9316 4.953 11.978 2.767 0.2732 -0.9917 1.1764 14737TIP3 H2 9317 4.914 11.832 2.769 0.8961 -1.2693 -1.8561 14738TIP3 OH2 9318 5.196 7.267 1.606 -0.3501 0.2961 0.1075 14738TIP3 H1 9319 5.151 7.279 1.689 1.2099 1.4714 0.8253 14738TIP3 H2 9320 5.193 7.173 1.590 -1.4391 0.1570 1.0251 14739TIP3 OH2 9321 4.369 5.664 10.046 -0.7880 -0.0045 -0.8069 14739TIP3 H1 9322 4.356 5.610 9.967 2.3371 0.9380 -2.1066 14739TIP3 H2 9323 4.412 5.743 10.014 2.1090 -0.2767 1.9788 14740TIP3 OH2 9324 1.239 0.192 11.572 -0.2058 0.3064 0.2988 14740TIP3 H1 9325 1.300 0.232 11.510 -1.7587 -1.4933 -2.6546 14740TIP3 H2 9326 1.295 0.140 11.630 1.2159 0.2356 -1.0631 14741TIP3 OH2 9327 10.084 9.872 4.469 0.0924 0.0077 -0.0200 14741TIP3 H1 9328 10.171 9.835 4.483 -0.0321 -0.5846 -0.7401 14741TIP3 H2 9329 10.098 9.941 4.404 0.3008 1.1788 1.2094 14742TIP3 OH2 9330 4.041 2.163 1.937 0.0673 -0.4305 0.2211 14742TIP3 H1 9331 4.125 2.172 1.984 -0.5348 0.2107 1.2121 14742TIP3 H2 9332 4.034 2.068 1.921 2.0880 -0.3013 -2.0493 14743TIP3 OH2 9333 3.582 1.511 1.207 0.2100 -0.4437 -0.2527 14743TIP3 H1 9334 3.532 1.557 1.274 -0.9529 0.8334 -1.8893 14743TIP3 H2 9335 3.598 1.424 1.243 -0.3076 0.2240 1.6703 14744TIP3 OH2 9336 8.126 9.505 2.269 -0.0835 0.2784 -0.0266 14744TIP3 H1 9337 8.105 9.481 2.359 -1.6245 3.3668 0.5449 14744TIP3 H2 9338 8.154 9.596 2.273 0.3866 0.3387 -2.6255 14745TIP3 OH2 9339 6.838 11.418 13.797 0.2980 0.1648 0.2628 14745TIP3 H1 9340 6.878 11.482 13.856 -2.2552 0.4653 1.8035 14745TIP3 H2 9341 6.767 11.379 13.847 -0.0634 -1.8494 -1.6183 14746TIP3 OH2 9342 1.249 1.073 4.150 0.4905 -0.1550 0.8972 14746TIP3 H1 9343 1.201 1.110 4.224 1.6558 1.5851 0.8486 14746TIP3 H2 9344 1.296 0.998 4.186 0.3396 0.1431 1.7229 14747TIP3 OH2 9345 9.799 10.129 4.246 0.2789 0.3360 -0.2430 14747TIP3 H1 9346 9.741 10.166 4.313 -1.3652 -1.0793 -0.8104 14747TIP3 H2 9347 9.778 10.036 4.244 -0.1815 0.3855 -3.0735 14748TIP3 OH2 9348 1.601 10.291 12.052 -0.9870 0.5738 0.2263 14748TIP3 H1 9349 1.621 10.382 12.030 -0.0601 0.3480 0.0728 14748TIP3 H2 9350 1.667 10.240 12.005 -0.6038 -0.0851 1.4449 14749TIP3 OH2 9351 11.014 8.478 8.090 -0.2253 0.5165 0.4322 14749TIP3 H1 9352 11.037 8.571 8.084 0.4492 0.3108 -0.3318 14749TIP3 H2 9353 11.098 8.432 8.080 -0.5453 -0.1773 0.8340 14750TIP3 OH2 9354 4.564 5.674 3.090 -0.6220 0.1444 -0.1302 14750TIP3 H1 9355 4.636 5.628 3.133 -0.3787 -0.1407 -0.8324 14750TIP3 H2 9356 4.494 5.608 3.085 -0.0424 -0.3862 -1.7433 14751TIP3 OH2 9357 1.528 8.862 0.547 0.4430 0.0704 0.3838 14751TIP3 H1 9358 1.586 8.865 0.623 0.1098 -0.7551 0.6782 14751TIP3 H2 9359 1.583 8.894 0.474 1.0256 0.0425 0.8023 14752TIP3 OH2 9360 2.620 3.806 9.484 -0.0284 0.1394 0.0318 14752TIP3 H1 9361 2.596 3.870 9.417 -0.6451 0.0796 0.1897 14752TIP3 H2 9362 2.662 3.857 9.553 0.6908 0.1932 -0.4229 14753TIP3 OH2 9363 6.948 0.657 4.450 0.0396 -0.6983 -0.3747 14753TIP3 H1 9364 6.962 0.741 4.493 0.0214 -0.8741 -0.0226 14753TIP3 H2 9365 6.979 0.670 4.361 -0.9249 -0.0020 -0.6273 14754TIP3 OH2 9366 4.984 5.035 13.169 0.4464 0.3487 0.2274 14754TIP3 H1 9367 5.043 5.043 13.244 1.7626 1.4099 -0.8732 14754TIP3 H2 9368 5.041 5.017 13.095 -0.6231 1.1773 -0.8463 14755TIP3 OH2 9369 2.431 10.060 11.229 -0.4816 0.1343 -0.1044 14755TIP3 H1 9370 2.401 10.064 11.139 -0.9793 1.0462 0.0900 14755TIP3 H2 9371 2.525 10.042 11.223 -0.0455 2.3462 -0.8881 14756TIP3 OH2 9372 11.846 11.793 1.371 -0.6360 -0.0262 -0.4820 14756TIP3 H1 9373 11.879 11.858 1.433 -0.8066 -1.3016 1.0047 14756TIP3 H2 9374 11.906 11.798 1.297 2.0173 -1.1019 1.4264 14757TIP3 OH2 9375 7.075 11.725 12.347 -0.0282 0.3114 -0.2327 14757TIP3 H1 9376 7.159 11.703 12.388 -0.0783 0.3315 -0.1197 14757TIP3 H2 9377 7.022 11.646 12.357 -0.0217 0.2978 -0.3083 14758TIP3 OH2 9378 4.662 9.826 8.703 0.4511 -0.3145 -0.7214 14758TIP3 H1 9379 4.596 9.879 8.747 1.2729 -1.4966 2.1289 14758TIP3 H2 9380 4.620 9.741 8.690 1.0743 -0.7943 0.2869 14759TIP3 OH2 9381 11.988 3.039 5.589 -0.1849 0.5131 -0.2454 14759TIP3 H1 9382 11.912 3.078 5.546 0.0082 0.5826 -0.5277 14759TIP3 H2 9383 12.041 3.114 5.617 -1.5719 0.5854 2.4977 14760TIP3 OH2 9384 2.642 6.865 0.311 0.3884 -0.4117 -0.0956 14760TIP3 H1 9385 2.631 6.875 0.405 -0.9127 -2.1933 0.0021 14760TIP3 H2 9386 2.672 6.774 0.300 2.3150 0.2991 -1.3185 14761TIP3 OH2 9387 9.470 1.898 11.014 0.0053 -0.1688 -0.0999 14761TIP3 H1 9388 9.451 1.944 10.932 -2.4506 0.7398 0.8930 14761TIP3 H2 9389 9.463 1.966 11.082 0.1635 -1.2530 1.0471 14762TIP3 OH2 9390 9.481 0.471 9.820 0.6219 0.4352 0.0612 14762TIP3 H1 9391 9.432 0.389 9.828 2.4846 -0.7535 -0.2670 14762TIP3 H2 9392 9.418 0.533 9.783 -0.3689 -1.2855 -1.2612 14763TIP3 OH2 9393 10.723 5.017 12.360 -0.0422 -0.1963 0.0169 14763TIP3 H1 9394 10.685 4.990 12.443 -2.1812 -0.5864 -1.0217 14763TIP3 H2 9395 10.682 5.102 12.342 -1.6396 -1.2993 -1.8395 14764TIP3 OH2 9396 10.637 0.046 10.506 -0.4613 -0.4674 0.1458 14764TIP3 H1 9397 10.718 12.257 10.520 -1.1665 -1.3988 1.0358 14764TIP3 H2 9398 10.641 0.116 10.572 -0.2179 -0.2706 -0.0702 14765TIP3 OH2 9399 11.634 9.642 11.570 0.5324 0.5188 -0.3668 14765TIP3 H1 9400 11.711 9.601 11.530 1.2144 0.2029 1.2005 14765TIP3 H2 9401 11.634 9.731 11.536 -0.2021 -0.3275 -2.7838 14766TIP3 OH2 9402 9.537 8.582 4.381 0.3566 0.0677 -0.3789 14766TIP3 H1 9403 9.471 8.642 4.347 1.6436 1.0793 -1.2191 14766TIP3 H2 9404 9.555 8.522 4.308 0.9211 0.3043 -0.4386 14767TIP3 OH2 9405 11.982 11.676 1.918 -0.8739 -0.1845 0.4930 14767TIP3 H1 9406 12.024 11.752 1.877 -1.2049 -0.3353 -0.1467 14767TIP3 H2 9407 11.919 11.645 1.852 -0.7813 -0.9816 0.7679 14768TIP3 OH2 9408 2.176 3.006 2.824 -0.3642 -0.5620 -0.2532 14768TIP3 H1 9409 2.245 2.954 2.866 -1.5940 -0.8378 1.5602 14768TIP3 H2 9410 2.216 3.092 2.811 -0.0142 -0.3350 1.9152 14769TIP3 OH2 9411 4.661 4.460 9.712 0.2129 0.5186 -0.5660 14769TIP3 H1 9412 4.642 4.408 9.790 1.4456 1.9314 0.7497 14769TIP3 H2 9413 4.656 4.397 9.639 -0.5081 -0.9408 0.6895 14770TIP3 OH2 9414 1.515 3.456 1.514 0.3241 -0.3605 -0.0019 14770TIP3 H1 9415 1.424 3.428 1.526 -0.3381 1.9300 0.8763 14770TIP3 H2 9416 1.548 3.468 1.603 1.0667 0.1044 -0.3347 14771TIP3 OH2 9417 1.305 6.390 10.802 0.4043 -0.1700 0.4200 14771TIP3 H1 9418 1.346 6.328 10.862 0.1058 -0.4087 0.3788 14771TIP3 H2 9419 1.309 6.347 10.716 -2.0250 -1.2597 0.7736 14772TIP3 OH2 9420 11.697 10.822 11.765 -0.2794 -0.2878 -0.3832 14772TIP3 H1 9421 11.783 10.848 11.798 -0.0817 -0.8275 -0.4650 14772TIP3 H2 9422 11.655 10.904 11.738 -0.0237 0.0415 0.2074 14773TIP3 OH2 9423 9.357 11.076 10.111 -0.4751 0.4726 0.1035 14773TIP3 H1 9424 9.372 10.982 10.102 -3.3303 0.0593 -1.4408 14773TIP3 H2 9425 9.410 11.116 10.042 0.2803 -0.0230 0.3838 14774TIP3 OH2 9426 2.539 2.679 3.159 0.5217 0.2759 -0.3355 14774TIP3 H1 9427 2.581 2.698 3.075 1.6530 0.8854 0.3383 14774TIP3 H2 9428 2.602 2.623 3.204 0.3620 0.7351 0.4761 14775TIP3 OH2 9429 3.967 9.698 10.955 0.5884 -0.7536 0.2662 14775TIP3 H1 9430 3.996 9.608 10.940 -0.9179 -1.3894 0.9301 14775TIP3 H2 9431 3.927 9.695 11.042 2.3969 1.0621 1.2260 14776TIP3 OH2 9432 8.728 0.234 10.288 -0.3183 -0.6401 0.2084 14776TIP3 H1 9433 8.659 0.212 10.227 -1.0542 -0.7006 1.0438 14776TIP3 H2 9434 8.682 0.260 10.368 0.5906 -3.7746 1.9032 14777TIP3 OH2 9435 8.418 10.620 10.501 0.3349 -0.1356 -0.0296 14777TIP3 H1 9436 8.455 10.583 10.580 1.6661 -1.1858 -1.1007 14777TIP3 H2 9437 8.336 10.572 10.488 -0.8907 1.3523 1.6828 14778TIP3 OH2 9438 0.188 7.909 1.462 0.2747 0.4536 0.0990 14778TIP3 H1 9439 0.243 7.980 1.496 0.8432 -0.0248 0.1934 14778TIP3 H2 9440 0.099 7.940 1.475 0.5108 1.4084 -0.3973 14779TIP3 OH2 9441 9.763 9.464 13.339 0.0194 -0.0091 0.1350 14779TIP3 H1 9442 9.739 9.523 13.410 -0.4610 0.0269 -0.0507 14779TIP3 H2 9443 9.832 9.409 13.375 -0.5996 -0.3610 0.8138 14780TIP3 OH2 9444 7.392 10.215 4.623 -0.1467 -1.1130 0.8041 14780TIP3 H1 9445 7.466 10.269 4.650 1.3605 -2.5894 -0.1324 14780TIP3 H2 9446 7.362 10.173 4.703 0.2632 -0.7609 1.1486 14781TIP3 OH2 9447 1.903 3.544 1.818 -0.0197 -0.1913 0.5566 14781TIP3 H1 9448 1.921 3.508 1.905 -1.3972 1.9868 1.8287 14781TIP3 H2 9449 1.814 3.515 1.798 0.4343 -1.0147 -0.3498 14782TIP3 OH2 9450 6.744 0.683 0.310 0.5910 0.9050 0.0877 14782TIP3 H1 9451 6.810 0.652 0.248 0.6977 1.1094 0.1013 14782TIP3 H2 9452 6.721 0.605 0.361 -0.1316 0.5284 -0.7843 14783TIP3 OH2 9453 5.002 5.294 9.573 0.1580 0.3966 -0.5474 14783TIP3 H1 9454 5.074 5.230 9.576 1.0273 1.2212 -2.3119 14783TIP3 H2 9455 4.993 5.324 9.664 2.9605 1.2087 -0.4435 14784TIP3 OH2 9456 9.791 3.023 12.280 -0.2948 0.0232 -0.1901 14784TIP3 H1 9457 9.800 2.998 12.372 0.0970 -0.9272 -0.4861 14784TIP3 H2 9458 9.807 3.118 12.280 -0.2230 0.0212 0.7050 14785TIP3 OH2 9459 11.154 11.471 2.187 -0.0312 0.0299 -0.1320 14785TIP3 H1 9460 11.209 11.546 2.208 0.2695 -0.0628 -0.5678 14785TIP3 H2 9461 11.091 11.504 2.123 1.5390 -0.5950 -2.1157 14786TIP3 OH2 9462 4.161 10.530 9.082 -0.0311 -0.3570 -0.2060 14786TIP3 H1 9463 4.138 10.618 9.052 -0.2852 -0.3353 0.0607 14786TIP3 H2 9464 4.140 10.474 9.008 1.4278 -0.0382 -0.9165 14787TIP3 OH2 9465 11.343 3.224 12.722 -0.4007 -0.2759 0.4118 14787TIP3 H1 9466 11.388 3.160 12.777 1.0525 -0.5791 -1.0593 14787TIP3 H2 9467 11.400 3.301 12.722 -0.6745 -0.0650 -0.2007 14788TIP3 OH2 9468 10.277 6.848 2.342 -0.8782 0.0081 -0.1809 14788TIP3 H1 9469 10.195 6.807 2.317 -0.4829 0.7367 -2.9586 14788TIP3 H2 9470 10.299 6.808 2.426 -3.1322 -1.5184 -0.2342 14789TIP3 OH2 9471 11.828 6.520 2.389 -0.3794 -0.1541 -0.4618 14789TIP3 H1 9472 11.916 6.506 2.353 -0.4609 -0.1165 -0.6803 14789TIP3 H2 9473 11.842 6.532 2.483 -0.1607 -0.2439 -0.4821 14790TIP3 OH2 9474 11.624 8.411 0.565 -0.2868 0.2452 0.1181 14790TIP3 H1 9475 11.689 8.348 0.595 0.0458 1.1791 1.4140 14790TIP3 H2 9476 11.549 8.357 0.538 1.1355 -0.8807 -1.8562 14791TIP3 OH2 9477 0.554 1.513 10.154 0.4537 -0.1549 -0.0898 14791TIP3 H1 9478 0.481 1.541 10.209 0.7966 -0.3814 0.4808 14791TIP3 H2 9479 0.574 1.591 10.101 -1.0287 -0.4686 -1.1905 14792TIP3 OH2 9480 6.834 1.129 12.567 0.3361 0.4338 0.1105 14792TIP3 H1 9481 6.867 1.214 12.597 -0.0180 1.1836 -1.5042 14792TIP3 H2 9482 6.900 1.066 12.594 0.2638 1.0973 1.9765 14793TIP3 OH2 9483 0.590 11.894 0.608 -0.7529 -0.5040 -0.2320 14793TIP3 H1 9484 0.617 11.816 0.655 0.4878 -0.6090 -1.0846 14793TIP3 H2 9485 0.658 11.909 0.543 -0.0384 2.2465 0.9701 14794TIP3 OH2 9486 10.106 8.918 12.615 0.2157 0.1476 -0.3104 14794TIP3 H1 9487 10.052 8.996 12.623 1.5910 1.0273 1.1185 14794TIP3 H2 9488 10.130 8.897 12.706 -0.0689 -1.9273 -0.6582 14795TIP3 OH2 9489 5.984 7.737 1.717 0.2341 0.2833 -0.1978 14795TIP3 H1 9490 5.915 7.700 1.772 0.1820 0.1802 -0.3324 14795TIP3 H2 9491 5.938 7.791 1.652 0.2656 0.0318 -0.4289 14796TIP3 OH2 9492 1.945 7.880 9.274 -0.2713 0.8458 -0.6598 14796TIP3 H1 9493 1.992 7.797 9.273 -0.4400 0.7532 -1.2867 14796TIP3 H2 9494 1.907 7.886 9.362 1.0593 1.0114 -0.0749 14797TIP3 OH2 9495 10.927 2.716 4.947 -0.2518 -0.0455 0.5954 14797TIP3 H1 9496 10.880 2.799 4.959 -0.8012 -0.3919 0.8736 14797TIP3 H2 9497 11.005 2.740 4.897 -0.6797 0.5561 0.1950 14798TIP3 OH2 9498 7.347 11.650 1.907 0.4638 0.2948 -0.2800 14798TIP3 H1 9499 7.397 11.572 1.929 0.1097 0.0695 -0.2646 14798TIP3 H2 9500 7.376 11.673 1.819 -0.1843 -0.4633 -0.7006 14799TIP3 OH2 9501 4.826 7.560 12.511 0.4963 -0.1232 0.5105 14799TIP3 H1 9502 4.747 7.541 12.561 -1.2967 2.7537 -0.9481 14799TIP3 H2 9503 4.860 7.640 12.551 1.2955 -0.0098 -0.3756 14800TIP3 OH2 9504 9.932 3.412 3.016 0.1786 0.4973 -0.4264 14800TIP3 H1 9505 9.981 3.471 2.958 -0.8299 -0.1956 -2.0458 14800TIP3 H2 9506 9.846 3.453 3.024 0.2810 0.5356 0.5188 14801TIP3 OH2 9507 0.088 4.414 12.764 0.0271 0.9586 -0.1741 14801TIP3 H1 9508 0.033 4.442 12.690 0.5954 1.5399 -0.3865 14801TIP3 H2 9509 0.163 4.474 12.762 0.2320 0.7374 0.6515 14802TIP3 OH2 9510 7.311 1.427 11.328 -0.3705 -0.3149 0.4972 14802TIP3 H1 9511 7.378 1.386 11.383 -0.2334 1.0148 1.3757 14802TIP3 H2 9512 7.354 1.504 11.292 -1.0345 -0.1652 0.0163 14803TIP3 OH2 9513 0.072 0.297 11.904 -0.0590 -0.1173 -0.0965 14803TIP3 H1 9514 0.040 0.384 11.878 -0.9687 -0.2608 0.4945 14803TIP3 H2 9515 0.046 0.240 11.831 1.3111 0.2312 -0.8997 14804TIP3 OH2 9516 4.391 12.016 12.717 -0.1898 0.4129 -0.2732 14804TIP3 H1 9517 4.370 12.028 12.809 0.4821 0.6443 -0.1465 14804TIP3 H2 9518 4.487 12.023 12.712 -0.2481 0.8140 -1.0461 14805TIP3 OH2 9519 2.716 1.373 1.910 0.3528 -0.2464 -0.3778 14805TIP3 H1 9520 2.648 1.381 1.843 -0.7318 0.2262 0.7427 14805TIP3 H2 9521 2.668 1.347 1.990 1.5389 -0.2964 0.3397 14806TIP3 OH2 9522 10.780 5.538 2.257 -0.3853 0.4221 0.1199 14806TIP3 H1 9523 10.767 5.625 2.295 0.0878 0.4239 0.2862 14806TIP3 H2 9524 10.746 5.545 2.168 -1.4210 0.4493 0.4951 14807TIP3 OH2 9525 6.891 10.393 13.344 0.4270 0.2433 -0.3123 14807TIP3 H1 9526 6.840 10.465 13.380 0.1890 -0.3507 0.5678 14807TIP3 H2 9527 6.830 10.347 13.286 0.6994 0.9684 -1.2117 14808TIP3 OH2 9528 11.982 1.177 3.094 -0.7839 0.0167 -0.0886 14808TIP3 H1 9529 12.057 1.189 3.152 1.3620 -1.6625 -2.2857 14808TIP3 H2 9530 11.957 1.265 3.066 -0.7642 0.7112 1.9399 14809TIP3 OH2 9531 2.150 10.944 3.443 0.2676 0.2410 -0.3340 14809TIP3 H1 9532 2.124 10.996 3.367 -3.1533 -0.1209 0.4460 14809TIP3 H2 9533 2.129 10.998 3.519 -1.1720 -1.2958 0.4321 14810TIP3 OH2 9534 0.780 7.880 9.784 0.0826 0.0533 0.6510 14810TIP3 H1 9535 0.818 7.812 9.729 -1.5867 0.1551 -0.6969 14810TIP3 H2 9536 0.803 7.962 9.739 1.1002 0.3407 1.6478 14811TIP3 OH2 9537 1.667 1.551 2.558 -0.4343 -0.6038 -0.0975 14811TIP3 H1 9538 1.719 1.595 2.625 -1.3029 1.3000 -0.5938 14811TIP3 H2 9539 1.576 1.562 2.587 -0.8063 0.0487 -1.4097 14812TIP3 OH2 9540 0.449 3.974 1.406 -0.5014 -0.7562 0.4311 14812TIP3 H1 9541 0.446 3.988 1.501 -1.3908 1.0494 0.1824 14812TIP3 H2 9542 0.371 4.019 1.373 -0.3809 -1.6214 -1.1440 14813TIP3 OH2 9543 0.332 1.698 10.599 0.4638 0.1267 0.3576 14813TIP3 H1 9544 0.397 1.676 10.666 0.3840 -1.1630 0.0249 14813TIP3 H2 9545 0.333 1.623 10.539 1.1571 1.6011 -1.5897 14814TIP3 OH2 9546 8.763 2.087 1.650 0.4723 -0.0646 0.1261 14814TIP3 H1 9547 8.858 2.096 1.654 0.3627 0.4657 2.2907 14814TIP3 H2 9548 8.731 2.175 1.631 0.3937 -0.1986 -0.3727 14815TIP3 OH2 9549 8.403 0.184 14.197 -0.0816 0.7334 -0.0092 14815TIP3 H1 9550 8.497 0.167 14.203 -0.0777 0.6161 -0.3486 14815TIP3 H2 9551 8.366 0.140 0.040 0.2633 1.7701 0.7671 14816TIP3 OH2 9552 8.852 2.057 4.039 -0.2334 0.5458 0.2882 14816TIP3 H1 9553 8.905 2.135 4.057 0.6759 0.1224 -0.4816 14816TIP3 H2 9554 8.762 2.090 4.035 0.2486 1.8225 -1.3550 14817TIP3 OH2 9555 11.928 5.865 0.190 -0.2832 0.2076 0.1327 14817TIP3 H1 9556 11.882 5.911 0.259 -0.4588 -1.3688 1.1207 14817TIP3 H2 9557 11.862 5.849 0.123 -1.6030 -2.8363 1.9260 14818TIP3 OH2 9558 10.189 1.307 13.008 0.2123 0.9859 -0.5920 14818TIP3 H1 9559 10.192 1.211 13.001 1.3217 1.0087 -0.5944 14818TIP3 H2 9560 10.119 1.324 13.071 0.8911 0.1022 0.4491 14819TIP3 OH2 9561 4.806 5.002 3.268 0.4778 -0.5496 -0.1355 14819TIP3 H1 9562 4.791 4.971 3.357 -1.8960 -0.7472 -0.5182 14819TIP3 H2 9563 4.718 5.004 3.229 1.3627 0.2631 -2.2278 14820TIP3 OH2 9564 7.898 3.040 12.067 -0.3812 -0.4622 -0.1475 14820TIP3 H1 9565 7.805 3.031 12.085 -1.3410 3.3913 -1.9270 14820TIP3 H2 9566 7.911 2.995 11.983 -0.7299 -0.7213 -0.0622 14821TIP3 OH2 9567 5.875 1.106 12.533 0.3098 -0.6722 -0.0573 14821TIP3 H1 9568 5.956 1.141 12.497 -0.1777 0.0218 -0.5126 14821TIP3 H2 9569 5.868 1.017 12.499 2.2802 -1.8081 2.2196 14822TIP3 OH2 9570 6.328 2.797 3.442 -0.4119 -0.4311 -0.0373 14822TIP3 H1 9571 6.399 2.767 3.499 -1.3666 0.7518 1.9027 14822TIP3 H2 9572 6.340 2.749 3.361 1.7853 -1.2708 0.7088 14823TIP3 OH2 9573 2.361 0.803 9.672 0.6026 -0.4875 -0.1026 14823TIP3 H1 9574 2.318 0.801 9.587 -0.3373 0.3945 0.3321 14823TIP3 H2 9575 2.290 0.814 9.735 1.3261 -0.6421 0.7637 14824TIP3 OH2 9576 6.542 5.017 1.357 -0.1247 -0.4835 0.2222 14824TIP3 H1 9577 6.490 5.013 1.276 -0.9463 -2.1317 0.7628 14824TIP3 H2 9578 6.558 5.110 1.371 -0.3942 -0.1234 -1.5547 14825TIP3 OH2 9579 2.638 9.759 0.352 -0.0368 0.3832 0.1037 14825TIP3 H1 9580 2.553 9.721 0.331 -0.3535 0.8276 0.5379 14825TIP3 H2 9581 2.622 9.854 0.352 0.6181 0.4987 -0.4862 14826TIP3 OH2 9582 2.636 0.108 2.591 0.1784 0.0387 -0.6043 14826TIP3 H1 9583 2.567 0.105 2.658 0.9572 -1.0778 0.1853 14826TIP3 H2 9584 2.589 0.127 2.510 -1.3587 -2.3225 -0.3922 14827TIP3 OH2 9585 9.363 11.273 4.572 -0.0875 0.2740 0.1178 14827TIP3 H1 9586 9.290 11.243 4.626 0.3619 0.6846 0.9820 14827TIP3 H2 9587 9.419 11.196 4.561 -0.0859 0.2329 0.4087 14828TIP3 OH2 9588 7.758 4.422 3.498 0.0027 -0.1605 0.3966 14828TIP3 H1 9589 7.688 4.412 3.433 1.4033 0.1985 -1.2583 14828TIP3 H2 9590 7.743 4.508 3.536 -0.6459 -0.2262 0.3022 14829TIP3 OH2 9591 5.288 7.739 1.699 0.2997 0.5048 0.0795 14829TIP3 H1 9592 5.298 7.806 1.632 0.9686 2.3883 1.9587 14829TIP3 H2 9593 5.355 7.760 1.764 0.0174 -1.5535 1.1134 14830TIP3 OH2 9594 4.892 9.183 12.778 0.1510 -0.1817 -0.4355 14830TIP3 H1 9595 4.931 9.191 12.865 1.6119 -0.6101 -1.0113 14830TIP3 H2 9596 4.812 9.133 12.792 -1.5531 2.7044 1.1397 14831TIP3 OH2 9597 1.202 4.217 11.047 0.0389 0.3328 0.1231 14831TIP3 H1 9598 1.272 4.205 10.984 1.4763 -0.1478 1.7304 14831TIP3 H2 9599 1.242 4.264 11.120 -1.0417 -0.7399 1.4775 14832TIP3 OH2 9600 8.947 7.159 2.162 0.0153 -0.1482 0.0933 14832TIP3 H1 9601 8.900 7.089 2.208 -0.1143 -0.2762 -0.2250 14832TIP3 H2 9602 8.880 7.223 2.141 0.0077 -0.2548 -0.2195 14833TIP3 OH2 9603 11.959 0.605 12.514 0.3843 0.1150 0.1058 14833TIP3 H1 9604 12.031 0.667 12.501 1.4009 -1.2313 -0.8885 14833TIP3 H2 9605 11.893 0.631 12.449 0.6263 0.4063 -0.0265 14834TIP3 OH2 9606 11.294 8.463 4.352 0.1611 -0.0572 0.4627 14834TIP3 H1 9607 11.335 8.459 4.265 -0.1887 0.0384 0.2908 14834TIP3 H2 9608 11.342 8.531 4.399 0.0762 0.1885 0.1958 14835TIP3 OH2 9609 7.587 3.415 2.076 -0.0161 -0.2624 -0.1236 14835TIP3 H1 9610 7.664 3.429 2.131 -0.3546 -1.9883 0.8454 14835TIP3 H2 9611 7.622 3.412 1.987 0.9990 -0.7417 0.2729 14836TIP3 OH2 9612 2.372 8.456 11.009 -0.1325 -0.0345 -0.7567 14836TIP3 H1 9613 2.405 8.434 11.096 0.2808 1.0249 -0.6284 14836TIP3 H2 9614 2.279 8.430 11.011 0.5201 -2.7016 -1.0010 14837TIP3 OH2 9615 3.789 5.643 11.585 0.0284 -0.2213 -0.0921 14837TIP3 H1 9616 3.793 5.676 11.495 0.6508 -1.6116 -0.6126 14837TIP3 H2 9617 3.697 5.623 11.599 -0.2184 0.8612 -0.0739 14838TIP3 OH2 9618 0.842 9.224 12.076 -0.1012 0.8914 0.3275 14838TIP3 H1 9619 0.789 9.302 12.095 -0.2048 0.2965 2.8548 14838TIP3 H2 9620 0.780 9.152 12.082 0.0717 0.5132 -1.6308 14839TIP3 OH2 9621 10.251 9.424 10.802 -0.1265 -0.5280 0.1040 14839TIP3 H1 9622 10.265 9.371 10.724 -0.8779 0.4055 -0.6972 14839TIP3 H2 9623 10.162 9.458 10.791 0.3802 0.9891 0.5237 14840TIP3 OH2 9624 9.207 8.795 11.602 -0.6683 0.1192 0.3269 14840TIP3 H1 9625 9.144 8.727 11.627 -0.8101 0.5640 1.2070 14840TIP3 H2 9626 9.222 8.780 11.508 -0.7853 -1.0491 0.4828 14841TIP3 OH2 9627 6.816 5.153 3.751 -0.1028 0.4687 -0.0490 14841TIP3 H1 9628 6.727 5.118 3.745 0.2379 -0.2340 -1.9101 14841TIP3 H2 9629 6.805 5.248 3.748 -0.8011 0.3811 -0.5147 14842TIP3 OH2 9630 8.139 1.459 10.062 -0.4001 0.3527 -0.8992 14842TIP3 H1 9631 8.051 1.451 10.027 -0.2718 0.2306 -1.1948 14842TIP3 H2 9632 8.165 1.370 10.084 -0.3017 0.3752 -0.9243 14843TIP3 OH2 9633 8.709 1.959 14.048 0.5948 0.0807 -0.8225 14843TIP3 H1 9634 8.773 1.892 14.071 -1.2789 -0.8925 2.0845 14843TIP3 H2 9635 8.631 1.910 14.023 -0.2110 1.2002 -0.5792 14844TIP3 OH2 9636 0.115 1.425 9.257 -0.2514 0.3212 -0.0504 14844TIP3 H1 9637 0.032 1.386 9.284 -0.9130 -0.7177 -3.2364 14844TIP3 H2 9638 0.091 1.511 9.223 0.3778 1.0321 1.2145 14845TIP3 OH2 9639 7.605 0.187 12.036 0.6418 0.2761 -0.3704 14845TIP3 H1 9640 7.516 0.153 12.045 0.1319 1.4342 -0.7720 14845TIP3 H2 9641 7.593 0.282 12.027 1.8732 0.3824 -1.0914 14846TIP3 OH2 9642 7.905 3.911 4.141 -0.1401 -0.3421 -0.3412 14846TIP3 H1 9643 7.914 4.000 4.173 -0.6744 0.8056 -3.0622 14846TIP3 H2 9644 7.927 3.855 4.216 1.1425 2.0522 1.1796 14847TIP3 OH2 9645 6.957 7.069 13.509 0.7655 0.5053 -0.4511 14847TIP3 H1 9646 6.970 7.030 13.595 0.4078 1.4312 0.0386 14847TIP3 H2 9647 7.040 7.055 13.463 1.2576 0.7283 0.3471 14848TIP3 OH2 9648 7.232 8.210 12.801 -0.8454 0.3888 -0.1499 14848TIP3 H1 9649 7.252 8.204 12.708 1.0073 -0.0819 0.2317 14848TIP3 H2 9650 7.317 8.199 12.844 -1.7146 0.2185 1.6017 14849TIP3 OH2 9651 0.601 6.177 14.149 0.0944 0.0526 0.8101 14849TIP3 H1 9652 0.555 6.190 14.232 1.2613 1.0776 1.3408 14849TIP3 H2 9653 0.673 6.240 14.152 0.1187 0.1724 -1.0294 14850TIP3 OH2 9654 9.753 0.639 11.053 -0.0613 -0.2496 -0.0938 14850TIP3 H1 9655 9.748 0.627 11.148 -1.0032 0.7429 -0.0095 14850TIP3 H2 9656 9.665 0.620 11.021 0.2092 -0.4241 -0.7580 14851TIP3 OH2 9657 1.358 8.029 9.355 -0.1291 -0.1356 -0.1919 14851TIP3 H1 9658 1.360 8.111 9.307 0.7030 0.3572 0.6462 14851TIP3 H2 9659 1.282 7.983 9.320 0.8258 -0.1247 -2.4460 14852TIP3 OH2 9660 0.191 10.175 3.705 0.1429 0.1182 0.2231 14852TIP3 H1 9661 0.106 10.200 3.742 -0.4049 -1.7646 0.3370 14852TIP3 H2 9662 0.224 10.255 3.664 -0.1342 1.7636 3.0218 14853TIP3 OH2 9663 1.182 4.988 10.455 -0.3249 0.0442 -0.6218 14853TIP3 H1 9664 1.186 4.992 10.551 1.5697 -1.7948 -0.5712 14853TIP3 H2 9665 1.243 5.055 10.426 0.1258 -0.3162 -0.5122 14854TIP3 OH2 9666 7.183 7.520 4.125 0.7630 0.4520 -0.1924 14854TIP3 H1 9667 7.233 7.578 4.182 0.3967 -0.0697 0.6747 14854TIP3 H2 9668 7.185 7.435 4.168 -2.0445 0.7041 0.6650 14855TIP3 OH2 9669 7.940 10.971 12.986 0.2549 -0.2072 0.2750 14855TIP3 H1 9670 7.979 10.911 13.050 0.5634 -0.9616 -0.5916 14855TIP3 H2 9671 7.918 10.915 12.912 -0.5578 0.5732 -0.0832 14856TIP3 OH2 9672 9.827 9.809 2.333 0.2792 -0.2144 0.5832 14856TIP3 H1 9673 9.788 9.722 2.318 -2.9616 1.2770 -0.7809 14856TIP3 H2 9674 9.758 9.870 2.305 3.2547 2.8210 -0.7172 14857TIP3 OH2 9675 0.938 5.424 10.431 0.3262 0.3415 0.0639 14857TIP3 H1 9676 0.951 5.434 10.337 -0.4502 -0.4516 -0.1441 14857TIP3 H2 9677 0.896 5.505 10.458 0.4430 0.5238 -0.2890 14858TIP3 OH2 9678 5.566 11.521 2.905 -0.4226 -0.2564 0.2182 14858TIP3 H1 9679 5.645 11.482 2.867 0.6681 2.3543 -0.3883 14858TIP3 H2 9680 5.503 11.522 2.833 -0.0107 0.2718 -0.1397 14859TIP3 OH2 9681 4.877 2.802 2.416 0.4957 -0.7076 0.3569 14859TIP3 H1 9682 4.956 2.824 2.367 -0.5723 -0.3017 -1.2595 14859TIP3 H2 9683 4.907 2.741 2.484 1.9663 -1.7101 -1.1113 14860TIP3 OH2 9684 4.378 10.535 9.711 0.2001 -0.3230 0.3647 14860TIP3 H1 9685 4.328 10.564 9.788 0.7337 1.9453 -0.0836 14860TIP3 H2 9686 4.457 10.496 9.748 -1.1614 -2.6409 1.0327 14861TIP3 OH2 9687 10.874 4.423 2.351 -0.5198 -0.8658 0.3017 14861TIP3 H1 9688 10.919 4.500 2.317 0.5469 -1.9910 -0.9086 14861TIP3 H2 9689 10.809 4.459 2.412 2.2568 0.8283 2.5185 14862TIP3 OH2 9690 3.239 8.527 12.967 0.2931 -0.2149 0.0831 14862TIP3 H1 9691 3.148 8.512 12.992 -0.0480 -1.0436 -1.4985 14862TIP3 H2 9692 3.286 8.449 12.997 0.5688 0.3560 1.1882 14863TIP3 OH2 9693 8.074 9.464 13.719 0.2934 -0.4324 -0.7168 14863TIP3 H1 9694 8.058 9.478 13.813 0.3914 -1.7881 -0.4696 14863TIP3 H2 9695 8.064 9.550 13.680 1.9009 0.4988 0.7645 14864TIP3 OH2 9696 6.525 5.643 12.841 -0.0903 -0.5405 -0.0609 14864TIP3 H1 9697 6.453 5.704 12.858 -0.3863 -0.3827 -1.6487 14864TIP3 H2 9698 6.486 5.557 12.855 -0.7951 -0.4812 -1.3790 14865TIP3 OH2 9699 1.377 9.018 9.312 0.1574 0.3753 -0.3745 14865TIP3 H1 9700 1.401 9.108 9.292 0.1718 1.1685 2.7204 14865TIP3 H2 9701 1.283 9.022 9.329 0.6475 0.6151 2.9626 14866TIP3 OH2 9702 0.349 6.089 12.991 0.1617 0.2417 0.4646 14866TIP3 H1 9703 0.341 6.068 13.084 1.2302 0.6713 0.6636 14866TIP3 H2 9704 0.405 6.019 12.956 0.4323 0.5351 0.3117 14867TIP3 OH2 9705 3.320 11.402 10.547 0.1082 0.0016 -0.1650 14867TIP3 H1 9706 3.397 11.385 10.492 -0.1120 -2.6987 0.2505 14867TIP3 H2 9707 3.305 11.320 10.594 -1.6644 1.1991 1.5271 14868TIP3 OH2 9708 9.514 6.038 10.919 -0.0308 -0.0296 0.0287 14868TIP3 H1 9709 9.438 5.986 10.946 -0.4410 -0.0040 -1.0319 14868TIP3 H2 9710 9.484 6.086 10.842 1.6253 -1.4911 -1.6225 14869TIP3 OH2 9711 7.322 2.970 1.871 -0.0010 -0.2838 0.3344 14869TIP3 H1 9712 7.372 3.050 1.857 -0.7869 0.6077 2.1708 14869TIP3 H2 9713 7.382 2.899 1.848 0.8208 0.8029 -1.0209 14870TIP3 OH2 9714 0.569 8.692 0.059 -0.2396 -0.8342 0.3377 14870TIP3 H1 9715 0.611 8.626 0.003 0.5567 -0.4962 0.5280 14870TIP3 H2 9716 0.529 8.641 0.130 2.3865 -1.0055 1.8029 14871TIP3 OH2 9717 2.412 11.856 4.505 -0.5838 0.4776 0.2797 14871TIP3 H1 9718 2.463 11.776 4.509 -0.0568 0.8062 0.2225 14871TIP3 H2 9719 2.360 11.857 4.585 0.0916 0.5347 0.7167 14872TIP3 OH2 9720 2.209 1.476 13.121 -0.7200 -0.8485 -0.1617 14872TIP3 H1 9721 2.231 1.392 13.161 -0.8459 -0.5107 0.6362 14872TIP3 H2 9722 2.166 1.454 13.039 -0.8930 -1.5669 0.1203 14873TIP3 OH2 9723 6.689 6.187 10.268 -0.1161 0.4161 0.2870 14873TIP3 H1 9724 6.640 6.247 10.324 -0.0099 -0.4901 1.3928 14873TIP3 H2 9725 6.644 6.191 10.184 -0.0761 2.0615 0.3066 14874TIP3 OH2 9726 7.098 9.941 2.650 0.1353 -1.0193 0.3322 14874TIP3 H1 9727 7.045 9.922 2.727 0.3746 0.5287 0.9159 14874TIP3 H2 9728 7.179 9.891 2.663 0.6627 0.1375 1.6993 14875TIP3 OH2 9729 7.264 5.362 12.555 0.0395 -0.0444 0.4394 14875TIP3 H1 9730 7.301 5.443 12.591 -1.2630 0.7949 -0.0295 14875TIP3 H2 9731 7.171 5.382 12.542 -0.5272 -1.9325 1.1854 14876TIP3 OH2 9732 2.378 11.215 10.640 -0.1482 0.4082 -0.3015 14876TIP3 H1 9733 2.374 11.264 10.722 -0.7353 1.5780 -1.0114 14876TIP3 H2 9734 2.392 11.281 10.572 0.1883 -0.5225 -1.1749 14877TIP3 OH2 9735 0.919 4.609 5.092 0.0033 0.1686 0.3341 14877TIP3 H1 9736 0.997 4.555 5.103 0.3815 -0.4210 -3.7306 14877TIP3 H2 9737 0.847 4.547 5.088 -0.0487 0.2609 -0.4082 14878TIP3 OH2 9738 3.423 9.541 12.068 0.5835 -0.5611 -0.2655 14878TIP3 H1 9739 3.513 9.566 12.046 0.9985 -0.3952 1.5285 14878TIP3 H2 9740 3.399 9.479 11.999 1.5458 0.4577 -1.5912 14879TIP3 OH2 9741 9.813 4.308 3.573 0.0401 0.2396 -0.6983 14879TIP3 H1 9742 9.720 4.288 3.559 -0.0421 1.0043 -1.3307 14879TIP3 H2 9743 9.824 4.310 3.668 -0.0165 -2.4108 -0.5698 14880TIP3 OH2 9744 0.770 5.972 10.940 -0.4261 -0.5026 -0.4932 14880TIP3 H1 9745 0.847 5.916 10.951 -1.4702 -1.9747 -0.4296 14880TIP3 H2 9746 0.744 5.994 11.029 -0.1199 -0.0438 -0.5143 14881TIP3 OH2 9747 10.080 3.549 4.257 -0.4822 -0.1751 -0.0949 14881TIP3 H1 9748 10.082 3.627 4.313 1.8013 -0.1572 -0.0857 14881TIP3 H2 9749 10.151 3.563 4.194 -0.4395 -1.9642 -0.4949 14882TIP3 OH2 9750 9.454 4.282 5.201 0.8567 -0.1654 0.2343 14882TIP3 H1 9751 9.437 4.281 5.295 0.3861 -0.0733 0.1522 14882TIP3 H2 9752 9.547 4.260 5.193 0.6424 -1.2767 0.6647 14883TIP3 OH2 9753 6.229 0.050 11.806 -0.3845 -0.4304 -0.3205 14883TIP3 H1 9754 6.182 0.034 11.887 1.1274 -0.8516 0.5217 14883TIP3 H2 9755 6.191 12.250 11.743 -1.3239 -0.3496 0.1527 14884TIP3 OH2 9756 7.507 9.942 2.779 0.2725 -0.5880 -0.2407 14884TIP3 H1 9757 7.481 10.016 2.724 -1.5781 -0.5278 0.6391 14884TIP3 H2 9758 7.597 9.962 2.807 0.2003 0.7568 -0.9210 14885TIP3 OH2 9759 1.002 5.835 11.569 0.0004 0.1034 -0.5881 14885TIP3 H1 9760 1.030 5.815 11.480 0.5827 0.1275 -0.4156 14885TIP3 H2 9761 0.936 5.903 11.559 0.2364 0.2775 -0.9867 14886TIP3 OH2 9762 11.664 11.204 3.572 -0.6242 0.6537 0.0557 14886TIP3 H1 9763 11.602 11.233 3.506 0.5178 1.4277 -0.7184 14886TIP3 H2 9764 11.653 11.266 3.644 -1.2768 0.3158 0.2576 14887TIP3 OH2 9765 4.340 1.764 4.365 -0.2158 0.0380 -0.6412 14887TIP3 H1 9766 4.280 1.838 4.367 0.7734 0.8570 0.1813 14887TIP3 H2 9767 4.415 1.792 4.418 0.0989 -1.6357 -0.1161 14888TIP3 OH2 9768 11.449 6.233 4.150 -0.5880 0.4285 0.0082 14888TIP3 H1 9769 11.398 6.296 4.099 -0.5820 0.8860 0.5593 14888TIP3 H2 9770 11.513 6.197 4.087 -2.5914 -1.3880 -1.1525 14889TIP3 OH2 9771 0.694 3.383 12.576 -0.0176 0.0246 -0.1184 14889TIP3 H1 9772 0.736 3.467 12.558 1.4009 -0.5567 0.3842 14889TIP3 H2 9773 0.766 3.321 12.587 -0.9460 -0.8112 1.7756 14890TIP3 OH2 9774 10.442 1.559 5.174 -0.6199 0.1295 0.4220 14890TIP3 H1 9775 10.469 1.578 5.263 1.5097 -0.3235 -0.0678 14890TIP3 H2 9776 10.471 1.469 5.159 -0.0233 0.5363 -1.0317 14891TIP3 OH2 9777 10.350 8.758 11.071 0.1509 -0.5693 0.0606 14891TIP3 H1 9778 10.409 8.829 11.044 0.8174 -1.2753 -0.3610 14891TIP3 H2 9779 10.385 8.729 11.155 -0.8820 0.4355 0.8800 14892TIP3 OH2 9780 4.894 2.470 2.053 -0.5391 0.1988 0.8987 14892TIP3 H1 9781 4.883 2.468 2.148 -1.4714 -1.0704 0.7799 14892TIP3 H2 9782 4.806 2.483 2.019 -0.6602 -2.1847 0.1520 14893TIP3 OH2 9783 2.429 2.555 12.381 0.4073 0.0388 -0.2317 14893TIP3 H1 9784 2.374 2.571 12.457 1.7416 -1.6404 1.1586 14893TIP3 H2 9785 2.508 2.606 12.397 0.1609 0.7826 -1.2157 14894TIP3 OH2 9786 4.120 10.962 2.815 -0.3985 -0.3503 0.7511 14894TIP3 H1 9787 4.033 10.930 2.839 -1.1376 0.0209 -1.2399 14894TIP3 H2 9788 4.103 11.027 2.746 1.4801 -0.4565 0.1507 14895TIP3 OH2 9789 9.469 11.453 11.942 0.1239 -0.5422 -0.1305 14895TIP3 H1 9790 9.462 11.497 12.026 2.1366 -3.2576 1.6076 14895TIP3 H2 9791 9.544 11.495 11.899 1.2923 -1.4574 0.9870 14896TIP3 OH2 9792 7.009 9.423 12.060 -0.7810 -0.0241 0.2900 14896TIP3 H1 9793 7.010 9.399 11.967 -2.2517 -1.4078 0.5789 14896TIP3 H2 9794 6.967 9.508 12.062 1.2412 1.0676 -0.4602 14897TIP3 OH2 9795 6.703 11.230 10.770 -0.0253 -0.0362 0.7195 14897TIP3 H1 9796 6.779 11.171 10.776 -1.0227 -1.3053 1.5930 14897TIP3 H2 9797 6.677 11.226 10.678 0.4919 -0.2242 0.5783 14898TIP3 OH2 9798 2.043 8.044 0.545 -0.0761 0.2216 -0.3440 14898TIP3 H1 9799 1.967 7.986 0.556 0.8713 -1.2542 -1.1993 14898TIP3 H2 9800 2.044 8.065 0.452 2.4465 -2.6351 -1.1153 14899TIP3 OH2 9801 9.418 3.241 0.297 0.1566 -0.6522 -0.1420 14899TIP3 H1 9802 9.397 3.328 0.330 0.9551 -0.3925 -0.2876 14899TIP3 H2 9803 9.427 3.251 0.203 -1.5512 -1.2810 -0.4047 14900TIP3 OH2 9804 1.259 9.211 1.768 -0.4439 -0.7636 -0.1169 14900TIP3 H1 9805 1.166 9.190 1.782 -0.5821 1.0958 2.3546 14900TIP3 H2 9806 1.303 9.173 1.843 0.5470 -0.0837 -0.3383 14901TIP3 OH2 9807 4.249 2.182 12.609 0.6581 -0.2936 0.1863 14901TIP3 H1 9808 4.324 2.175 12.550 0.0168 1.0709 -0.8246 14901TIP3 H2 9809 4.177 2.211 12.553 -0.5860 -1.3510 1.1843 14902TIP3 OH2 9810 6.628 8.410 1.615 -0.0228 -0.3187 0.3736 14902TIP3 H1 9811 6.688 8.484 1.621 0.8719 -0.8766 -1.2523 14902TIP3 H2 9812 6.678 8.335 1.647 -0.5425 -0.4448 0.9189 14903TIP3 OH2 9813 1.079 5.600 2.515 0.2517 0.5023 0.4788 14903TIP3 H1 9814 0.998 5.645 2.540 -0.0152 0.1382 0.2704 14903TIP3 H2 9815 1.134 5.669 2.478 -0.3501 0.5755 -0.2969 14904TIP3 OH2 9816 6.063 9.369 10.837 0.3320 0.4068 -0.1919 14904TIP3 H1 9817 6.124 9.341 10.905 0.1361 0.5640 0.0497 14904TIP3 H2 9818 6.111 9.356 10.755 -0.1064 -1.6287 -0.1791 14905TIP3 OH2 9819 9.440 6.839 12.676 0.3035 0.3544 -0.5284 14905TIP3 H1 9820 9.420 6.848 12.769 0.5123 1.2555 -0.5621 14905TIP3 H2 9821 9.407 6.920 12.637 -0.1935 -0.2149 -1.3132 14906TIP3 OH2 9822 10.163 11.773 11.266 0.1517 -0.3362 -0.0497 14906TIP3 H1 9823 10.127 11.799 11.351 1.3699 -1.5090 0.8698 14906TIP3 H2 9824 10.087 11.743 11.216 -0.6360 0.7096 0.4842 14907TIP3 OH2 9825 0.251 11.035 10.863 0.3192 0.0067 -0.1584 14907TIP3 H1 9826 0.264 10.949 10.824 -0.9758 -0.9600 1.4149 14907TIP3 H2 9827 0.294 11.095 10.803 0.3024 -1.6086 -1.8785 14908TIP3 OH2 9828 11.051 9.054 5.041 -0.0968 0.1840 0.1811 14908TIP3 H1 9829 11.040 9.030 5.133 1.6580 -0.5830 0.2395 14908TIP3 H2 9830 11.096 8.978 5.002 3.5214 2.2641 -0.1747 14909TIP3 OH2 9831 2.987 3.701 5.240 0.1663 -0.2668 -0.2636 14909TIP3 H1 9832 3.047 3.717 5.313 -0.4045 1.7624 -0.2006 14909TIP3 H2 9833 3.021 3.754 5.169 -1.7953 1.3576 -0.0675 14910TIP3 OH2 9834 7.160 5.445 0.973 0.0094 0.2816 0.1403 14910TIP3 H1 9835 7.095 5.435 0.904 -2.4037 0.1832 2.2966 14910TIP3 H2 9836 7.146 5.533 1.008 2.5793 1.1255 -0.7495 14911TIP3 OH2 9837 4.427 6.830 3.335 0.3447 0.3763 -0.1019 14911TIP3 H1 9838 4.453 6.755 3.388 -0.4770 0.9336 1.1399 14911TIP3 H2 9839 4.423 6.796 3.246 -1.1793 -1.4024 0.5767 14912TIP3 OH2 9840 3.100 12.131 2.150 0.4736 -0.3224 0.1342 14912TIP3 H1 9841 3.035 12.193 2.183 -0.0037 -1.1656 0.8030 14912TIP3 H2 9842 3.071 12.046 2.182 0.6226 -1.0344 -1.5341 14913TIP3 OH2 9843 8.485 10.593 0.388 0.2010 -0.1550 -0.4024 14913TIP3 H1 9844 8.444 10.609 0.303 1.2686 0.9377 -0.7404 14913TIP3 H2 9845 8.579 10.595 0.370 0.4872 1.7319 1.0575 14914TIP3 OH2 9846 9.633 4.755 4.266 -0.0269 0.0409 0.1017 14914TIP3 H1 9847 9.608 4.813 4.339 0.1249 0.8988 -0.5122 14914TIP3 H2 9848 9.550 4.733 4.223 -0.2885 -1.6559 1.3682 14915TIP3 OH2 9849 3.672 2.679 13.070 0.1049 0.6796 0.2590 14915TIP3 H1 9850 3.639 2.631 12.994 -2.2459 3.1719 -0.4648 14915TIP3 H2 9851 3.652 2.622 13.145 0.7482 -0.9934 -0.7973 14916TIP3 OH2 9852 0.983 3.838 1.040 0.0243 0.3724 0.0102 14916TIP3 H1 9853 0.922 3.911 1.053 -0.2378 0.1532 0.0105 14916TIP3 H2 9854 1.054 3.876 0.988 0.3853 0.8889 0.8485 14917TIP3 OH2 9855 9.670 3.072 12.571 0.2650 0.3520 0.2870 14917TIP3 H1 9856 9.602 3.085 12.505 1.1678 2.9648 -0.2566 14917TIP3 H2 9857 9.631 3.102 12.653 0.7409 1.9828 -0.0502 14918TIP3 OH2 9858 2.865 9.439 13.508 -0.3705 0.8870 0.2619 14918TIP3 H1 9859 2.852 9.346 13.486 1.8949 1.0074 -2.1272 14918TIP3 H2 9860 2.778 9.478 13.500 -0.8907 -0.5052 -1.8474 14919TIP3 OH2 9861 10.748 3.034 4.269 -0.4925 0.1049 -0.9697 14919TIP3 H1 9862 10.699 3.103 4.225 -0.5064 -1.1002 -2.9357 14919TIP3 H2 9863 10.840 3.054 4.250 -0.2583 1.1683 0.9453 14920TIP3 OH2 9864 8.368 7.344 1.918 0.0231 -0.1314 0.0215 14920TIP3 H1 9865 8.446 7.399 1.919 -0.9864 1.3694 -0.2571 14920TIP3 H2 9866 8.382 7.281 1.988 1.2153 0.4841 0.3687 14921TIP3 OH2 9867 8.921 6.634 12.346 0.8051 0.1423 0.0487 14921TIP3 H1 9868 8.963 6.664 12.265 -0.4195 1.1347 -0.2580 14921TIP3 H2 9869 8.863 6.563 12.318 2.5760 -1.5656 0.5458 14922TIP3 OH2 9870 7.340 7.511 8.863 -0.1559 0.1728 0.8444 14922TIP3 H1 9871 7.279 7.542 8.931 -1.7130 0.0072 -0.3991 14922TIP3 H2 9872 7.387 7.589 8.836 -2.6085 1.1878 -0.8388 14923TIP3 OH2 9873 1.019 8.717 11.676 0.6128 0.0734 -0.0642 14923TIP3 H1 9874 1.078 8.714 11.751 -0.5568 -1.1843 0.8465 14923TIP3 H2 9875 0.978 8.803 11.681 -0.4765 -0.5135 1.5791 14924TIP3 OH2 9876 3.063 11.425 11.732 -0.5266 0.5578 -0.0136 14924TIP3 H1 9877 3.109 11.495 11.685 -2.0950 1.7331 0.0996 14924TIP3 H2 9878 2.973 11.429 11.698 -0.3224 -2.5280 -1.2147 14925TIP3 OH2 9879 10.329 1.282 2.689 -0.2175 -0.0197 -0.7094 14925TIP3 H1 9880 10.418 1.303 2.719 -0.1317 1.3079 -1.8433 14925TIP3 H2 9881 10.310 1.197 2.730 1.8106 -0.6372 -0.9646 14926TIP3 OH2 9882 9.710 2.436 1.657 -0.0744 -0.2032 -0.2711 14926TIP3 H1 9883 9.778 2.388 1.704 -1.6241 -2.3891 -0.0938 14926TIP3 H2 9884 9.700 2.388 1.574 -1.4944 -0.0413 -0.2116 14927TIP3 OH2 9885 12.210 1.192 3.585 0.5958 -0.1875 0.2419 14927TIP3 H1 9886 12.148 1.119 3.582 -1.5110 1.4972 -2.3540 14927TIP3 H2 9887 0.026 1.160 3.538 -0.8869 -0.4168 -2.2567 14928TIP3 OH2 9888 6.588 11.008 13.386 0.4500 -0.5160 0.1949 14928TIP3 H1 9889 6.532 10.931 13.396 -0.1497 -0.0289 0.7344 14928TIP3 H2 9890 6.556 11.051 13.306 0.2258 -0.3893 0.3488 14929TIP3 OH2 9891 5.461 1.116 4.265 0.4000 0.5032 0.0748 14929TIP3 H1 9892 5.476 1.211 4.270 1.3315 0.4365 -1.1466 14929TIP3 H2 9893 5.531 1.083 4.209 0.6085 -1.0484 1.1701 14930TIP3 OH2 9894 3.651 9.950 3.159 0.5955 -0.2449 0.2602 14930TIP3 H1 9895 3.732 9.934 3.111 1.3959 -1.1265 1.8525 14930TIP3 H2 9896 3.679 9.980 3.245 -0.8032 0.3549 0.5401 14931TIP3 OH2 9897 9.834 4.398 1.861 -0.4377 -0.2313 -0.2320 14931TIP3 H1 9898 9.767 4.430 1.801 -0.4113 -0.8119 -0.5845 14931TIP3 H2 9899 9.835 4.303 1.847 1.1033 -0.1486 -0.9382 14932TIP3 OH2 9900 10.738 1.353 2.278 -0.5554 -0.3343 0.7522 14932TIP3 H1 9901 10.817 1.314 2.239 -1.3233 -1.0358 -0.1396 14932TIP3 H2 9902 10.742 1.327 2.371 1.0233 0.9121 1.0746 14933TIP3 OH2 9903 4.881 0.976 11.932 -0.1479 -0.1756 -0.2991 14933TIP3 H1 9904 4.849 1.053 11.978 -1.1489 0.0335 -1.3014 14933TIP3 H2 9905 4.953 1.008 11.878 -0.1828 -0.0540 -0.2739 14934TIP3 OH2 9906 5.626 7.123 13.284 -0.6857 0.2802 -0.7165 14934TIP3 H1 9907 5.580 7.157 13.361 0.6550 0.7014 -0.0755 14934TIP3 H2 9908 5.575 7.157 13.209 -0.3442 2.3626 -0.0653 14935TIP3 OH2 9909 2.246 6.576 5.290 0.5174 0.0138 -0.0262 14935TIP3 H1 9910 2.276 6.614 5.208 1.0160 1.1180 0.6400 14935TIP3 H2 9911 2.246 6.482 5.275 -0.3409 0.2384 -1.5932 14936TIP3 OH2 9912 0.702 2.113 3.114 0.3738 -0.6950 -0.5426 14936TIP3 H1 9913 0.779 2.069 3.076 1.3325 0.7227 -0.3244 14936TIP3 H2 9914 0.687 2.188 3.056 0.0636 -0.1313 0.2582 14937TIP3 OH2 9915 8.893 3.964 12.746 0.1100 0.4585 -0.2187 14937TIP3 H1 9916 8.916 3.891 12.803 1.2239 1.8276 1.1629 14937TIP3 H2 9917 8.900 4.041 12.802 0.5287 1.7936 -2.0206 14938TIP3 OH2 9918 9.515 8.500 2.846 0.7696 0.1797 -0.2297 14938TIP3 H1 9919 9.589 8.539 2.893 0.4310 -0.5782 0.9713 14938TIP3 H2 9920 9.553 8.426 2.798 0.7486 -0.4167 0.6544 14939TIP3 OH2 9921 1.045 11.966 0.412 0.1467 0.2005 -1.1120 14939TIP3 H1 9922 1.030 11.981 0.319 0.1165 0.4312 -1.0714 14939TIP3 H2 9923 1.051 12.054 0.450 1.0191 0.1067 -1.0329 14940TIP3 OH2 9924 7.996 8.702 11.906 0.1137 -0.1053 0.2078 14940TIP3 H1 9925 8.001 8.796 11.925 -1.3927 0.0333 0.0409 14940TIP3 H2 9926 8.073 8.665 11.948 -0.1090 0.9922 1.6460 14941TIP3 OH2 9927 7.268 0.062 2.027 0.1136 0.0710 0.3439 14941TIP3 H1 9928 7.332 12.261 1.993 -0.9296 -1.4158 1.0244 14941TIP3 H2 9929 7.314 0.146 2.025 0.8350 -0.3054 -2.5781 14942TIP3 OH2 9930 8.798 7.404 1.622 -0.2421 0.1675 0.3780 14942TIP3 H1 9931 8.847 7.472 1.668 -1.6205 1.1550 0.4768 14942TIP3 H2 9932 8.844 7.392 1.539 1.0634 -0.1113 1.1288 14943TIP3 OH2 9933 5.244 1.193 3.508 -0.1909 0.2591 0.2138 14943TIP3 H1 9934 5.186 1.269 3.513 -0.0310 0.7215 -2.9588 14943TIP3 H2 9935 5.311 1.218 3.444 1.2064 -1.7346 0.8039 14944TIP3 OH2 9936 1.868 7.748 13.755 0.4507 -0.4093 -0.0145 14944TIP3 H1 9937 1.913 7.829 13.732 1.6313 -0.9833 0.1682 14944TIP3 H2 9938 1.833 7.764 13.843 -1.2105 0.6303 -0.8207 14945TIP3 OH2 9939 0.801 2.294 13.879 0.3701 0.0274 0.0643 14945TIP3 H1 9940 0.792 2.198 13.881 -1.4345 0.1391 -0.3369 14945TIP3 H2 9941 0.716 2.324 13.846 0.6199 1.8157 0.9645 14946TIP3 OH2 9942 9.501 9.165 5.417 0.2026 -0.6353 -0.2166 14946TIP3 H1 9943 9.593 9.143 5.403 -0.1170 -1.6170 -0.8105 14946TIP3 H2 9944 9.503 9.232 5.486 1.4247 0.1124 -0.9262 14947TIP3 OH2 9945 8.198 0.580 2.610 -0.5474 -0.2542 0.4535 14947TIP3 H1 9946 8.116 0.533 2.595 0.2284 -1.2261 -1.0333 14947TIP3 H2 9947 8.266 0.513 2.606 0.4377 0.7102 0.3205 14948TIP3 OH2 9948 7.849 5.898 9.388 -0.2341 0.6664 0.1873 14948TIP3 H1 9949 7.760 5.866 9.403 -0.1486 1.0942 1.6566 14948TIP3 H2 9950 7.905 5.835 9.432 0.0556 1.6417 1.2532 14949TIP3 OH2 9951 9.640 2.567 11.302 -0.1982 -0.7721 0.7143 14949TIP3 H1 9952 9.576 2.526 11.244 -0.5775 0.0167 0.5607 14949TIP3 H2 9953 9.654 2.654 11.265 2.1202 -1.4393 -0.1457 14950TIP3 OH2 9954 4.296 10.202 13.062 0.2211 0.1037 -0.6332 14950TIP3 H1 9955 4.388 10.223 13.045 0.4943 0.4093 1.0280 14950TIP3 H2 9956 4.254 10.207 12.977 1.9575 -1.2213 -1.6388 14951TIP3 OH2 9957 3.382 2.697 9.887 -0.5104 -0.2900 0.0616 14951TIP3 H1 9958 3.428 2.688 9.803 -1.8536 1.0398 -0.8820 14951TIP3 H2 9959 3.306 2.640 9.879 -0.4415 -0.4529 0.5368 14952TIP3 OH2 9960 8.525 11.044 2.218 -0.6640 -0.1513 0.9403 14952TIP3 H1 9961 8.442 10.999 2.203 -1.4091 0.8890 1.7537 14952TIP3 H2 9962 8.592 10.984 2.185 -1.7727 -0.7476 -0.2773 14953TIP3 OH2 9963 7.423 6.743 0.188 0.0362 0.0661 0.0298 14953TIP3 H1 9964 7.380 6.737 0.102 -0.9530 -1.4969 0.5883 14953TIP3 H2 9965 7.433 6.652 0.216 2.0694 0.4753 0.7726 14954TIP3 OH2 9966 6.678 11.994 13.558 -0.3860 -0.2943 -0.2387 14954TIP3 H1 9967 6.605 11.963 13.505 0.9415 -1.0602 -1.7121 14954TIP3 H2 9968 6.720 11.915 13.590 -0.5733 0.1491 1.1867 14955TIP3 OH2 9969 5.494 2.040 12.320 -0.5813 -0.1153 0.3180 14955TIP3 H1 9970 5.590 2.049 12.321 -0.6659 0.9323 1.5498 14955TIP3 H2 9971 5.477 1.976 12.251 0.8683 1.4189 -1.5840 14956TIP3 OH2 9972 5.374 7.391 8.927 -0.1151 -0.9025 -0.0465 14956TIP3 H1 9973 5.298 7.406 8.870 0.3651 0.0663 -0.4647 14956TIP3 H2 9974 5.435 7.462 8.904 0.0221 -0.3687 1.8104 14957TIP3 OH2 9975 7.136 5.706 13.465 0.2045 -0.4032 0.0160 14957TIP3 H1 9976 7.136 5.635 13.530 -1.7180 -1.1359 -0.7017 14957TIP3 H2 9977 7.048 5.743 13.471 0.7973 1.1401 -0.4870 14958TIP3 OH2 9978 8.479 4.026 10.233 0.1622 -0.0751 0.2843 14958TIP3 H1 9979 8.544 4.005 10.166 -1.5623 -0.2923 -1.4195 14958TIP3 H2 9980 8.432 3.944 10.248 -0.0706 0.1961 1.0816 14959TIP3 OH2 9981 3.942 7.472 12.774 -0.0825 0.1603 -0.1095 14959TIP3 H1 9982 3.903 7.386 12.791 0.6235 -0.2491 -0.4919 14959TIP3 H2 9983 3.875 7.535 12.800 -0.9261 -0.5201 -0.5988 14960TIP3 OH2 9984 2.979 3.047 0.679 0.0614 0.3886 -0.0014 14960TIP3 H1 9985 2.959 3.086 0.764 -0.0135 3.4974 -1.3276 14960TIP3 H2 9986 2.896 3.048 0.631 0.0283 -1.6217 -0.0790 14961TIP3 OH2 9987 1.179 2.176 10.790 -0.6118 -0.4274 -0.3546 14961TIP3 H1 9988 1.182 2.081 10.780 -0.6683 -0.5047 0.3213 14961TIP3 H2 9989 1.254 2.196 10.847 0.3010 0.0998 -1.6752 14962TIP3 OH2 9990 10.853 2.142 9.299 -0.1680 0.4836 0.0571 14962TIP3 H1 9991 10.924 2.204 9.288 -0.0784 0.1438 -1.4920 14962TIP3 H2 9992 10.817 2.130 9.211 -0.9113 -0.7878 0.4959 14963TIP3 OH2 9993 10.591 5.804 10.024 0.6937 0.1697 -0.1440 14963TIP3 H1 9994 10.648 5.739 10.066 -1.2432 -0.6504 1.3459 14963TIP3 H2 9995 10.617 5.887 10.063 -0.9147 -0.5402 2.7021 14964TIP3 OH2 9996 11.041 6.194 3.956 -0.4431 -0.4450 -0.3818 14964TIP3 H1 9997 10.998 6.180 4.040 -1.4001 0.0508 -0.7750 14964TIP3 H2 9998 10.991 6.140 3.895 0.2823 -0.8457 -0.6292 14965TIP3 OH2 9999 1.016 0.876 3.889 -0.7104 -0.0094 0.1591 14965TIP3 H110000 0.964 0.829 3.823 -0.8313 -1.1512 1.0299 14965TIP3 H210001 1.088 0.816 3.909 0.8225 1.4131 -0.7976 14966TIP3 OH210002 10.670 1.484 4.793 -0.7349 -0.0844 -0.1435 14966TIP3 H110003 10.644 1.439 4.713 0.7648 -0.6245 -0.3535 14966TIP3 H210004 10.698 1.571 4.763 -3.7626 1.1817 0.2748 14967TIP3 OH210005 0.020 4.175 13.493 0.4139 -0.7898 -0.1335 14967TIP3 H110006 0.048 4.240 13.428 -1.6650 -1.4707 -1.8701 14967TIP3 H210007 12.240 4.227 13.562 0.8169 -0.1394 -0.3737 14968TIP3 OH210008 9.602 3.228 11.012 0.2088 0.0635 -0.0026 14968TIP3 H110009 9.667 3.277 10.962 -1.9729 2.8852 -0.3122 14968TIP3 H210010 9.521 3.237 10.962 -0.6252 -3.0004 0.5688 14969TIP3 OH210011 0.347 7.703 2.296 0.1906 -0.3450 -0.5051 14969TIP3 H110012 0.276 7.703 2.361 0.8936 -1.8801 0.3352 14969TIP3 H210013 0.416 7.755 2.336 0.7479 -1.5558 0.1902 14970TIP3 OH210014 8.317 2.095 11.846 -0.3122 0.0463 0.0081 14970TIP3 H110015 8.268 2.115 11.766 -0.8622 -0.8500 0.1085 14970TIP3 H210016 8.407 2.124 11.827 -0.4053 -0.2990 -0.9899 14971TIP3 OH210017 0.093 7.547 0.747 0.1159 0.3242 0.5336 14971TIP3 H110018 0.022 7.557 0.811 -0.5505 -1.1591 0.0786 14971TIP3 H210019 0.168 7.590 0.788 -0.3629 -0.3391 2.2109 14972TIP3 OH210020 3.331 12.192 12.089 -0.3088 -0.7671 -0.3292 14972TIP3 H110021 3.400 12.238 12.137 0.1065 -0.6975 -0.9715 14972TIP3 H210022 3.272 0.000 12.059 -0.0161 -0.7074 -0.7752 14973TIP3 OH210023 6.029 5.616 14.096 0.5071 0.4332 -0.1379 14973TIP3 H110024 6.025 5.549 14.164 -2.3468 0.3995 -0.2337 14973TIP3 H210025 6.038 5.567 14.014 1.7967 0.3831 0.0069 14974TIP3 OH210026 9.779 8.916 0.281 0.3703 -0.0413 0.0042 14974TIP3 H110027 9.751 8.991 0.334 -0.3003 0.1882 -0.6596 14974TIP3 H210028 9.874 8.913 0.294 0.1174 -0.6361 2.0282 14975TIP3 OH210029 6.083 5.394 10.209 -0.4272 -0.4284 0.2451 14975TIP3 H110030 6.050 5.482 10.197 -0.9395 -0.8395 -2.0080 14975TIP3 H210031 6.073 5.353 10.122 0.1981 -2.5454 1.0969 14976TIP3 OH210032 5.474 1.143 0.906 0.1495 0.0824 -0.2903 14976TIP3 H110033 5.441 1.232 0.889 0.9539 0.4542 0.0713 14976TIP3 H210034 5.447 1.125 0.996 -0.2442 -0.1465 -0.4528 14977TIP3 OH210035 2.593 10.030 12.783 -0.0511 -0.4095 -0.1797 14977TIP3 H110036 2.608 10.080 12.863 -1.5813 0.5684 -0.4513 14977TIP3 H210037 2.680 10.006 12.752 0.7901 2.2879 -0.1337 14978TIP3 OH210038 8.226 5.559 9.096 -0.2538 -0.0253 -0.0338 14978TIP3 H110039 8.294 5.604 9.146 0.4611 -1.2658 0.1381 14978TIP3 H210040 8.243 5.466 9.110 -1.5819 -0.3690 -0.5415 14979TIP3 OH210041 8.923 11.685 3.286 -0.2853 0.7178 0.2570 14979TIP3 H110042 8.934 11.604 3.336 0.7260 0.1279 -0.8652 14979TIP3 H210043 8.837 11.718 3.312 -0.9398 -0.9863 0.3793 14980TIP3 OH210044 3.172 0.443 10.660 -0.0975 -0.4668 0.1511 14980TIP3 H110045 3.203 0.353 10.657 0.4403 -0.2892 0.3845 14980TIP3 H210046 3.109 0.445 10.732 0.2971 -0.5302 0.4996 14981TIP3 OH210047 3.175 3.665 13.919 -0.1209 -0.1170 0.1185 14981TIP3 H110048 3.137 3.681 13.832 1.7222 1.1423 -0.5285 14981TIP3 H210049 3.125 3.723 13.978 0.2249 0.9047 -0.5594 14982TIP3 OH210050 0.683 7.490 2.280 -0.0062 -0.0774 0.2951 14982TIP3 H110051 0.702 7.418 2.220 0.9687 -0.3542 0.9007 14982TIP3 H210052 0.670 7.566 2.223 1.5782 -0.1890 -0.2663 14983TIP3 OH210053 3.408 5.539 1.819 -0.5427 0.5892 -0.5773 14983TIP3 H110054 3.319 5.566 1.797 -0.3740 0.1579 -1.9173 14983TIP3 H210055 3.457 5.621 1.824 -0.5516 0.7173 -2.1447 14984TIP3 OH210056 4.908 11.540 13.813 -0.2314 -0.3690 -0.6349 14984TIP3 H110057 4.981 11.533 13.875 -1.6222 0.0132 1.1307 14984TIP3 H210058 4.868 11.624 13.834 -0.5165 -0.0408 -2.3705 14985TIP3 OH210059 9.433 11.671 3.097 0.3936 0.1083 0.5257 14985TIP3 H110060 9.400 11.722 3.171 0.8326 2.8205 -1.0216 14985TIP3 H210061 9.373 11.597 3.091 -0.9296 0.9561 2.2770 14986TIP3 OH210062 3.172 0.418 9.817 0.0028 0.0093 0.1528 14986TIP3 H110063 3.104 0.356 9.842 -2.4792 1.9839 -1.2277 14986TIP3 H210064 3.251 0.365 9.809 -1.7810 -2.8142 -0.1314 14987TIP3 OH210065 6.860 2.022 12.055 -0.2265 0.3487 -0.4540 14987TIP3 H110066 6.833 2.113 12.053 1.2445 0.7995 -1.8449 14987TIP3 H210067 6.952 2.024 12.081 0.6305 -0.4556 -3.1256 14988TIP3 OH210068 6.471 12.118 9.943 0.5276 -0.7696 0.1868 14988TIP3 H110069 6.532 12.078 10.005 1.6769 1.4795 0.6075 14988TIP3 H210070 6.415 12.174 9.997 -0.4187 -1.0750 -0.4667 14989TIP3 OH210071 6.908 9.988 10.157 0.3566 -0.2187 -0.1183 14989TIP3 H110072 6.948 10.074 10.145 0.7020 -0.2521 0.7327 14989TIP3 H210073 6.982 9.929 10.174 0.1070 -0.6469 -0.4969 14990TIP3 OH210074 2.592 3.817 12.799 0.1314 0.0785 -0.0410 14990TIP3 H110075 2.599 3.857 12.886 2.1491 3.5200 -1.5644 14990TIP3 H210076 2.530 3.872 12.752 -1.1774 -1.9217 -0.7586 14991TIP3 OH210077 3.549 4.399 12.836 -0.1021 0.0035 0.6769 14991TIP3 H110078 3.587 4.363 12.916 -0.1489 -1.0515 0.2453 14991TIP3 H210079 3.580 4.489 12.832 0.0557 0.0031 1.7801 14992TIP3 OH210080 8.300 0.895 12.793 0.4881 -0.0622 -0.5320 14992TIP3 H110081 8.244 0.848 12.731 0.9903 1.0634 -1.8752 14992TIP3 H210082 8.383 0.846 12.792 0.5772 0.0960 -0.9359 14993TIP3 OH210083 1.339 4.557 13.947 0.2038 -0.5686 0.4619 14993TIP3 H110084 1.335 4.567 14.042 2.2401 -3.0205 0.9018 14993TIP3 H210085 1.427 4.585 13.923 -0.4526 0.5393 -0.8571 14994TIP3 OH210086 10.717 11.954 0.022 -0.4920 0.3763 0.2688 14994TIP3 H110087 10.765 11.871 0.020 0.4854 0.9275 0.5973 14994TIP3 H210088 10.678 11.961 14.168 -2.3608 -1.4282 0.8570 14995TIP3 OH210089 9.358 1.601 10.473 -0.5767 0.1874 0.1660 14995TIP3 H110090 9.264 1.608 10.458 -0.3002 2.3848 -0.9304 14995TIP3 H210091 9.367 1.604 10.568 -1.6746 -1.6745 0.3685 14996TIP3 OH210092 2.808 11.474 13.349 0.3623 -0.1616 -0.1857 14996TIP3 H110093 2.716 11.478 13.378 0.6586 0.4243 0.7190 14996TIP3 H210094 2.811 11.527 13.270 -0.6055 -2.3186 -1.7790 14997TIP3 OH210095 1.682 10.169 2.240 -0.5621 0.3621 -0.2336 14997TIP3 H110096 1.626 10.097 2.268 1.9860 -1.1346 1.4675 14997TIP3 H210097 1.665 10.239 2.304 -0.9291 0.1764 -0.1244 14998TIP3 OH210098 5.271 6.257 11.850 0.0316 -0.1173 -0.7432 14998TIP3 H110099 5.272 6.292 11.939 -1.3882 1.6027 -1.3343 14998TIP3 H210100 5.182 6.274 11.818 0.4226 -0.9223 -2.4096 14999TIP3 OH210101 7.296 7.338 0.212 -0.3358 -0.4656 0.7612 14999TIP3 H110102 7.298 7.395 0.289 -1.8062 -0.1531 0.5983 14999TIP3 H210103 7.283 7.398 0.139 -0.4879 -0.8881 0.4396 15000TIP3 OH210104 10.332 0.412 2.852 -0.4405 0.4229 -0.4585 15000TIP3 H110105 10.382 0.349 2.903 -2.2358 -0.7620 -0.0859 15000TIP3 H210106 10.372 0.497 2.873 0.8745 -0.3746 0.4201 15001TIP3 OH210107 1.851 1.767 10.401 0.5578 -0.3874 -0.3573 15001TIP3 H110108 1.937 1.796 10.433 0.1192 -0.9590 1.4786 15001TIP3 H210109 1.853 1.672 10.413 -0.7963 -0.2848 1.0100 15002TIP3 OH210110 2.487 0.350 10.585 0.0265 0.5440 -0.0798 15002TIP3 H110111 2.478 0.263 10.626 1.5095 0.0959 -0.6412 15002TIP3 H210112 2.487 0.411 10.659 0.5777 -0.0708 0.4439 15003TIP3 OH210113 11.482 1.849 1.385 0.2137 0.3529 0.0158 15003TIP3 H110114 11.527 1.917 1.335 -0.5090 -0.0365 -1.1949 15003TIP3 H210115 11.439 1.794 1.319 0.0841 -0.7897 1.0070 15004TIP3 OH210116 9.862 3.526 11.063 0.1986 0.0845 1.2358 15004TIP3 H110117 9.955 3.511 11.080 0.5215 0.5800 0.0240 15004TIP3 H210118 9.824 3.541 11.149 1.3220 0.3360 1.7062 15005TIP3 OH210119 4.130 7.080 10.394 0.8034 -0.5071 0.0700 15005TIP3 H110120 4.102 7.171 10.401 1.0923 -0.3318 -0.8199 15005TIP3 H210121 4.049 7.030 10.382 0.6897 -0.2929 -0.0528 15006TIP3 OH210122 1.840 11.685 1.459 -0.3278 -0.2159 -0.3260 15006TIP3 H110123 1.870 11.738 1.385 0.7112 -0.7125 -0.2823 15006TIP3 H210124 1.757 11.648 1.431 -0.1390 -0.0684 -1.0840 15007TIP3 OH210125 10.052 4.597 9.848 0.4214 0.0353 -0.1672 15007TIP3 H110126 10.098 4.531 9.899 3.3250 1.4899 -0.6886 15007TIP3 H210127 10.121 4.641 9.799 -1.6490 2.0708 -1.4416 15008TIP3 OH210128 2.673 9.409 10.111 -0.1778 0.0288 0.1541 15008TIP3 H110129 2.609 9.345 10.142 0.6462 -0.6556 0.4678 15008TIP3 H210130 2.755 9.360 10.105 0.3782 0.9598 0.0051 15009TIP3 OH210131 10.683 1.891 0.377 -0.0258 -0.4174 0.6092 15009TIP3 H110132 10.667 1.847 0.461 -1.4863 0.0637 0.6198 15009TIP3 H210133 10.615 1.958 0.373 0.9546 0.5595 -0.2905 15010TIP3 OH210134 6.790 2.492 1.095 -0.0538 -0.1367 0.6844 15010TIP3 H110135 6.830 2.564 1.145 1.3030 -0.1351 -0.3501 15010TIP3 H210136 6.698 2.517 1.088 0.3742 1.4877 0.3980 15011TIP3 OH210137 0.030 5.318 3.531 0.8633 -0.0872 0.0010 15011TIP3 H110138 0.123 5.339 3.544 0.6238 -0.0650 1.8395 15011TIP3 H210139 12.248 5.402 3.522 1.1223 -0.1121 -1.9701 15012TIP3 OH210140 1.383 1.483 14.133 -0.0841 -0.2591 -0.1592 15012TIP3 H110141 1.462 1.517 14.090 0.3615 -0.6109 0.3605 15012TIP3 H210142 1.414 1.450 14.217 -0.4771 -2.0110 -0.6516 15013TIP3 OH210143 0.668 2.801 10.982 0.3906 0.0127 0.0416 15013TIP3 H110144 0.676 2.722 11.037 -0.8997 -0.4273 -0.3701 15013TIP3 H210145 0.670 2.767 10.892 -0.9234 0.3588 -0.1307 15014TIP3 OH210146 8.655 9.518 4.189 0.1029 0.0835 -0.5949 15014TIP3 H110147 8.687 9.481 4.107 0.4753 -0.9581 -0.0095 15014TIP3 H210148 8.608 9.597 4.164 1.4140 0.5414 -1.6629 15015TIP3 OH210149 0.237 4.395 1.994 0.0130 0.1727 0.6779 15015TIP3 H110150 0.319 4.433 1.964 0.3798 -1.5079 -0.6251 15015TIP3 H210151 0.229 4.421 2.086 0.6305 2.5890 0.1068 15016TIP3 OH210152 7.799 4.409 2.035 -0.6222 0.0486 0.6135 15016TIP3 H110153 7.882 4.449 2.062 -0.6538 0.9952 -0.6212 15016TIP3 H210154 7.825 4.328 1.992 -0.3168 0.3896 0.1401 15017TIP3 OH210155 4.014 6.231 3.870 -0.8137 -0.6670 -0.5963 15017TIP3 H110156 4.017 6.237 3.775 -0.9560 -0.9621 -0.6200 15017TIP3 H210157 4.101 6.199 3.895 -0.0368 1.4278 -0.4672 15018TIP3 OH210158 6.518 5.367 10.183 0.4435 -0.0700 -0.0321 15018TIP3 H110159 6.586 5.342 10.245 -0.6087 -0.9584 0.7913 15018TIP3 H210160 6.443 5.311 10.205 -0.0694 -0.1774 -1.8820 15019TIP3 OH210161 6.142 2.667 9.628 0.2965 -0.4715 -0.0688 15019TIP3 H110162 6.071 2.666 9.564 0.1357 -1.8551 0.0883 15019TIP3 H210163 6.098 2.677 9.712 0.3369 -0.6183 -0.0290 15020TIP3 OH210164 6.569 3.544 13.228 -0.3004 -0.1597 -0.2503 15020TIP3 H110165 6.582 3.630 13.267 -0.5510 -0.1156 -0.2595 15020TIP3 H210166 6.633 3.487 13.271 0.3818 0.1947 -0.7772 15021TIP3 OH210167 5.230 11.955 0.524 -0.1884 -0.2907 0.0997 15021TIP3 H110168 5.301 11.905 0.565 1.6554 -0.1027 -2.6326 15021TIP3 H210169 5.195 11.896 0.457 -0.6636 0.6539 -0.5017 15022TIP3 OH210170 9.344 10.814 13.211 -0.2107 0.6524 -0.3753 15022TIP3 H110171 9.358 10.823 13.305 1.9131 3.4869 -0.8135 15022TIP3 H210172 9.260 10.857 13.195 -0.8291 -0.2907 0.2406 15023TIP3 OH210173 11.454 4.561 9.727 -0.6048 0.0217 0.5730 15023TIP3 H110174 11.471 4.584 9.636 0.0826 -2.0691 0.1149 15023TIP3 H210175 11.526 4.601 9.776 -0.4218 0.3223 0.0605 15024TIP3 OH210176 8.606 4.442 11.106 0.1313 0.4007 -0.5352 15024TIP3 H110177 8.660 4.401 11.173 -1.5392 0.4936 0.9566 15024TIP3 H210178 8.590 4.372 11.043 1.7772 0.3259 -0.9039 15025TIP3 OH210179 7.745 11.951 9.338 -0.7864 -0.1061 -0.2113 15025TIP3 H110180 7.677 11.916 9.395 -0.0050 -2.3304 -0.5453 15025TIP3 H210181 7.717 11.928 9.250 0.4158 -1.1384 -0.3467 15026TIP3 OH210182 2.149 0.261 11.561 0.0500 -0.1579 0.6819 15026TIP3 H110183 2.059 0.244 11.534 0.2948 1.4450 -1.3686 15026TIP3 H210184 2.186 0.175 11.578 -1.1200 -1.0379 -1.0216 15027TIP3 OH210185 12.026 8.656 3.454 -0.2360 -0.8127 -0.4461 15027TIP3 H110186 12.005 8.576 3.502 1.0726 -1.6496 -1.2170 15027TIP3 H210187 11.990 8.642 3.367 -0.9075 -0.1129 -0.2916 15028TIP3 OH210188 8.344 10.728 8.795 -0.1190 -0.3039 -0.4407 15028TIP3 H110189 8.386 10.674 8.729 -1.1373 -0.0400 -1.3445 15028TIP3 H210190 8.370 10.817 8.773 -2.7266 0.1212 -2.3669 15029TIP3 OH210191 6.247 2.173 0.636 0.6287 0.0016 -0.1715 15029TIP3 H110192 6.260 2.234 0.564 1.9014 -1.3068 -1.1045 15029TIP3 H210193 6.332 2.171 0.682 -0.3780 1.4389 1.9337 15030TIP3 OH210194 5.996 5.930 2.615 0.3192 0.7409 -0.1380 15030TIP3 H110195 6.071 5.966 2.566 -0.0671 -1.0504 -2.2257 15030TIP3 H210196 5.976 5.848 2.570 -1.1317 -0.2531 2.1316 15031TIP3 OH210197 7.715 7.856 13.581 0.3973 0.3537 0.2090 15031TIP3 H110198 7.659 7.850 13.503 -0.6002 -0.8648 0.9846 15031TIP3 H210199 7.665 7.812 13.650 2.2570 -0.6674 0.9669 15032TIP3 OH210200 3.871 9.339 3.443 0.4329 -0.0043 0.1290 15032TIP3 H110201 3.932 9.411 3.453 -0.5479 0.9420 -0.4793 15032TIP3 H210202 3.915 9.276 3.386 1.5746 -0.2319 1.2342 15033TIP3 OH210203 10.038 0.218 11.970 0.1946 -0.3855 -0.5144 15033TIP3 H110204 9.977 0.280 12.011 -0.1256 -0.7262 -0.4691 15033TIP3 H210205 10.124 0.256 11.984 0.0614 -0.3249 0.1805 15034TIP3 OH210206 7.902 2.471 3.462 0.0838 -0.0013 -0.7870 15034TIP3 H110207 7.987 2.486 3.421 0.3500 -1.0944 -0.6615 15034TIP3 H210208 7.919 2.407 3.531 -0.8287 -0.1824 -0.7174 15035TIP3 OH210209 3.999 7.843 2.602 -0.0184 0.3766 -0.6386 15035TIP3 H110210 4.043 7.855 2.518 1.9980 2.7570 0.6236 15035TIP3 H210211 4.069 7.822 2.664 -1.3877 -0.8852 0.5963 15036TIP3 OH210212 9.610 11.303 3.951 0.1248 -0.3240 -0.0603 15036TIP3 H110213 9.517 11.314 3.931 -0.0027 1.5007 1.3046 15036TIP3 H210214 9.650 11.385 3.924 1.3804 -1.0888 -0.6279 15037TIP3 OH210215 6.766 3.365 13.281 0.4261 0.0522 0.0422 15037TIP3 H110216 6.768 3.282 13.232 0.3929 -0.9843 1.7264 15037TIP3 H210217 6.856 3.399 13.274 0.3214 0.1455 -1.0613 15038TIP3 OH210218 6.404 4.476 0.033 -0.2457 0.0466 -0.1015 15038TIP3 H110219 6.371 4.467 0.122 -0.4725 -0.4172 -0.2253 15038TIP3 H210220 6.333 4.444 14.211 0.5807 -1.4590 -0.3514 15039TIP3 OH210221 5.750 4.422 0.474 -0.5378 0.1148 0.5009 15039TIP3 H110222 5.665 4.392 0.506 -1.1202 0.4813 -0.6518 15039TIP3 H210223 5.745 4.411 0.379 0.3334 1.0691 0.3288 15040TIP3 OH210224 2.877 11.501 2.160 -0.3025 -0.4638 -0.2319 15040TIP3 H110225 2.844 11.493 2.250 -1.2236 -3.2796 -0.7215 15040TIP3 H210226 2.815 11.560 2.117 0.2105 1.0031 0.9470 15041TIP3 OH210227 2.859 3.099 3.923 -0.1913 0.1314 0.0278 15041TIP3 H110228 2.888 3.188 3.944 -1.3265 0.6565 -0.5179 15041TIP3 H210229 2.816 3.068 4.003 -0.6108 0.4380 -0.0736 15042TIP3 OH210230 7.314 7.113 13.846 0.0426 0.2182 -0.3551 15042TIP3 H110231 7.362 7.159 13.915 -0.5577 1.0453 -0.4735 15042TIP3 H210232 7.227 7.152 13.847 0.1430 0.5385 -1.8437 15043TIP3 OH210233 0.114 9.320 10.513 -0.0568 -0.1685 -0.6052 15043TIP3 H110234 0.051 9.338 10.583 1.1671 0.5974 0.3540 15043TIP3 H210235 0.068 9.341 10.432 -0.3088 2.6806 0.1850 15044TIP3 OH210236 1.811 5.189 11.753 -0.7792 -0.2554 -0.0455 15044TIP3 H110237 1.731 5.229 11.789 -0.7558 -0.2040 -0.0498 15044TIP3 H210238 1.882 5.240 11.791 -0.7964 1.0028 -1.5937 15045TIP3 OH210239 1.080 4.694 9.586 -0.2089 -0.5078 -0.0013 15045TIP3 H110240 1.008 4.693 9.524 -0.7347 3.4980 0.2551 15045TIP3 H210241 1.039 4.705 9.672 0.6442 -0.9997 0.4885 15046TIP3 OH210242 5.301 0.835 9.851 0.3408 -0.2322 0.2292 15046TIP3 H110243 5.320 0.742 9.857 0.1276 -0.2243 1.1695 15046TIP3 H210244 5.263 0.846 9.763 2.6913 -0.5730 -0.9067 15047TIP3 OH210245 0.375 1.426 9.865 0.2214 0.7593 -0.3115 15047TIP3 H110246 0.461 1.418 9.906 0.1722 -1.7382 -0.5126 15047TIP3 H210247 0.313 1.433 9.938 0.3083 -1.6302 0.0786 15048TIP3 OH210248 7.593 11.683 4.503 0.0533 0.2353 0.1062 15048TIP3 H110249 7.645 11.611 4.467 -1.0383 -0.6047 0.1727 15048TIP3 H210250 7.552 11.647 4.582 -1.1289 0.6714 -0.2869 15049TIP3 OH210251 10.704 1.534 10.774 0.0355 0.0045 0.1100 15049TIP3 H110252 10.742 1.453 10.739 -0.1067 0.2097 -0.5333 15049TIP3 H210253 10.682 1.513 10.865 1.0827 -0.3236 0.3058 15050TIP3 OH210254 3.156 11.936 13.801 0.7974 -0.0363 0.2068 15050TIP3 H110255 3.169 11.931 13.896 2.7780 0.3847 0.0010 15050TIP3 H210256 3.241 11.912 13.764 -0.3307 -1.6310 -1.5250 15051TIP3 OH210257 6.335 11.588 1.946 -0.6690 0.2903 0.1598 15051TIP3 H110258 6.324 11.540 2.028 -0.1059 2.9667 1.9219 15051TIP3 H210259 6.246 11.612 1.920 -0.8844 -0.9139 -0.3034 15052TIP3 OH210260 0.007 7.009 2.695 -0.2213 -0.5048 -0.1745 15052TIP3 H110261 12.208 6.967 2.757 0.7795 -0.6660 0.7020 15052TIP3 H210262 0.020 7.097 2.730 0.0579 -0.4718 -0.3630 15053TIP3 OH210263 10.743 0.330 5.076 0.2014 0.4314 -0.0891 15053TIP3 H110264 10.724 0.239 5.100 2.4766 -0.2822 -0.6839 15053TIP3 H210265 10.690 0.346 4.998 -0.0388 -0.4834 -0.1232 15054TIP3 OH210266 11.901 8.729 1.934 -0.1179 0.0081 -0.5078 15054TIP3 H110267 11.961 8.657 1.951 0.2260 -0.0426 -1.8121 15054TIP3 H210268 11.815 8.687 1.925 -0.2827 0.0207 0.8009 15055TIP3 OH210269 11.323 5.540 2.732 -0.0421 0.7249 0.5222 15055TIP3 H110270 11.352 5.450 2.721 1.4096 0.9438 2.1647 15055TIP3 H210271 11.381 5.576 2.798 -0.4540 2.9537 -0.2516 15056TIP3 OH210272 8.639 3.902 2.130 0.0893 -0.3319 -0.1586 15056TIP3 H110273 8.715 3.960 2.131 -0.2238 0.0686 1.0202 15056TIP3 H210274 8.612 3.901 2.038 0.3669 1.0392 -0.2836 15057TIP3 OH210275 5.822 5.723 12.872 -0.0109 0.3720 -0.2103 15057TIP3 H110276 5.820 5.774 12.953 -0.4141 1.0217 -0.6254 15057TIP3 H210277 5.730 5.712 12.849 0.1173 1.6920 -1.5095 15058TIP3 OH210278 4.479 11.121 12.749 -0.1948 -0.0527 0.8620 15058TIP3 H110279 4.482 11.122 12.845 -1.2060 -2.0083 0.9532 15058TIP3 H210280 4.527 11.041 12.725 1.7097 1.3754 -0.3967 15059TIP3 OH210281 5.294 3.566 3.318 0.5496 -0.7724 -0.0197 15059TIP3 H110282 5.206 3.544 3.346 -0.0566 0.7074 -0.6308 15059TIP3 H210283 5.310 3.510 3.242 -0.3176 -0.3148 -0.5672 15060TIP3 OH210284 11.441 8.920 9.448 -0.3834 -0.1416 0.1228 15060TIP3 H110285 11.478 8.962 9.526 1.3015 -0.0467 -0.6792 15060TIP3 H210286 11.516 8.876 9.407 -1.1836 0.0229 -1.5930 15061TIP3 OH210287 0.191 8.009 9.961 -0.6641 -0.9348 -0.3192 15061TIP3 H110288 0.133 8.023 10.037 0.3923 -1.7758 0.6727 15061TIP3 H210289 0.239 7.929 9.982 0.8846 -0.2464 -1.0952 15062TIP3 OH210290 10.816 0.181 2.584 -0.6847 0.1695 -0.2324 15062TIP3 H110291 10.766 0.155 2.507 -2.5084 0.3995 0.8205 15062TIP3 H210292 10.889 0.120 2.588 -0.7796 -0.0874 -1.9034 15063TIP3 OH210293 5.285 8.638 11.526 -0.4043 -0.3384 0.4477 15063TIP3 H110294 5.206 8.672 11.485 -0.2896 -0.4344 0.1433 15063TIP3 H210295 5.254 8.571 11.587 -0.6586 0.5571 1.3251 15064TIP3 OH210296 4.395 4.892 2.099 0.3050 0.2177 -0.1659 15064TIP3 H110297 4.312 4.932 2.126 -0.4336 0.0320 -2.0429 15064TIP3 H210298 4.382 4.868 2.008 2.0407 -0.9047 -0.1688 15065TIP3 OH210299 9.336 6.696 9.240 0.2360 -0.0324 -1.3498 15065TIP3 H110300 9.411 6.726 9.188 -0.0569 1.5463 -0.9025 15065TIP3 H210301 9.331 6.602 9.222 2.2313 -0.1544 -1.5072 15066TIP3 OH210302 6.938 2.318 9.836 -0.4853 -0.7032 -0.0553 15066TIP3 H110303 6.964 2.241 9.888 -1.5427 -0.0015 1.5560 15066TIP3 H210304 7.021 2.361 9.816 0.0153 -1.4899 0.2433 15067TIP3 OH210305 9.421 1.347 10.533 -0.0005 -0.0834 -0.0280 15067TIP3 H110306 9.383 1.433 10.515 -1.0495 -0.3402 0.8340 15067TIP3 H210307 9.510 1.352 10.498 0.1359 1.5347 0.4479 15068TIP3 OH210308 6.107 4.129 0.061 0.4332 -0.3927 0.1224 15068TIP3 H110309 6.098 4.104 14.202 -1.8051 0.6300 -0.0123 15068TIP3 H210310 6.141 4.051 0.104 -0.9826 -1.7881 -1.1713 15069TIP3 OH210311 1.932 3.649 2.370 0.6274 -0.2023 0.1207 15069TIP3 H110312 1.973 3.622 2.452 2.0712 -0.0594 -0.5167 15069TIP3 H210313 1.950 3.743 2.364 -2.1933 0.5004 1.1149 15070TIP3 OH210314 9.886 5.762 11.647 0.1000 0.3809 -0.0465 15070TIP3 H110315 9.855 5.817 11.575 -1.5991 0.8924 1.0064 15070TIP3 H210316 9.918 5.683 11.605 -0.8216 0.6857 -1.3869 15071TIP3 OH210317 6.585 9.742 12.413 0.1767 -0.2089 0.4290 15071TIP3 H110318 6.569 9.831 12.381 -2.9909 -0.3072 1.3631 15071TIP3 H210319 6.555 9.685 12.342 -1.4046 -0.4602 1.2634 15072TIP3 OH210320 8.388 4.295 3.179 -0.1424 0.0286 0.2680 15072TIP3 H110321 8.430 4.232 3.120 -0.4491 -0.9737 1.0875 15072TIP3 H210322 8.435 4.377 3.164 0.3372 -0.4109 -0.7504 15073TIP3 OH210323 6.207 9.793 4.534 -0.0950 -0.3762 0.2319 15073TIP3 H110324 6.159 9.774 4.614 0.1129 -0.2656 0.3825 15073TIP3 H210325 6.206 9.711 4.485 -1.0025 -0.1947 -0.0613 15074TIP3 OH210326 9.586 8.873 8.541 0.1381 -0.0857 0.1452 15074TIP3 H110327 9.619 8.791 8.504 0.1158 0.5998 -1.4391 15074TIP3 H210328 9.593 8.860 8.636 2.0386 -1.1580 -0.0816 15075TIP3 OH210329 11.300 1.917 12.817 0.5054 0.8103 0.3579 15075TIP3 H110330 11.353 1.855 12.866 0.0087 0.4727 0.4788 15075TIP3 H210331 11.277 1.985 12.881 0.5165 0.7839 0.3897 15076TIP3 OH210332 6.150 9.796 1.470 0.4175 -0.2116 0.1889 15076TIP3 H110333 6.194 9.772 1.551 1.0556 -3.1788 -0.9119 15076TIP3 H210334 6.138 9.891 1.476 1.4278 -0.1820 3.2148 15077TIP3 OH210335 11.037 3.621 14.013 0.3295 0.3522 -0.3726 15077TIP3 H110336 11.039 3.704 13.965 -0.6294 -0.1831 -1.3903 15077TIP3 H210337 10.947 3.591 14.006 0.7608 -1.0192 -0.4550 15078TIP3 OH210338 3.031 4.631 1.213 0.0707 -0.1755 -0.0216 15078TIP3 H110339 2.940 4.657 1.225 0.4115 1.0047 0.1088 15078TIP3 H210340 3.050 4.651 1.121 0.6059 0.9297 0.3173 15079TIP3 OH210341 11.664 6.771 3.628 0.4330 0.6226 0.1509 15079TIP3 H110342 11.743 6.742 3.583 0.1654 0.3019 -0.1059 15079TIP3 H210343 11.691 6.851 3.674 1.5474 -0.7257 1.9879 15080TIP3 OH210344 6.762 8.559 11.316 0.4229 -0.1034 -0.5943 15080TIP3 H110345 6.740 8.493 11.381 -0.4432 -0.6704 -1.4344 15080TIP3 H210346 6.691 8.623 11.320 0.0105 -0.4899 -1.4200 15081TIP3 OH210347 6.591 1.356 3.606 0.1506 -0.4879 -0.4049 15081TIP3 H110348 6.610 1.435 3.555 -1.6954 -1.4771 -2.8285 15081TIP3 H210349 6.549 1.388 3.685 -0.4720 1.0073 -1.3011 15082TIP3 OH210350 6.378 8.253 3.914 -0.6542 -0.6064 0.3832 15082TIP3 H110351 6.465 8.279 3.943 -0.3421 -0.7495 -0.3835 15082TIP3 H210352 6.358 8.174 3.964 -0.7434 -0.0520 1.2372 15083TIP3 OH210353 6.695 0.923 14.129 0.2686 0.2927 0.1634 15083TIP3 H110354 6.778 0.897 14.170 0.3979 -1.8234 -1.3098 15083TIP3 H210355 6.642 0.843 14.129 0.0818 0.2879 -3.2187 15084TIP3 OH210356 3.038 4.122 2.666 -0.3403 -0.0840 0.0041 15084TIP3 H110357 2.980 4.080 2.729 -1.8399 1.3754 -0.3518 15084TIP3 H210358 3.015 4.214 2.669 0.2699 0.1885 -1.9229 15085TIP3 OH210359 7.204 1.333 13.808 -0.7022 -0.3261 0.3002 15085TIP3 H110360 7.119 1.302 13.777 -0.9016 0.4382 0.0702 15085TIP3 H210361 7.192 1.427 13.820 -0.0237 -0.2893 0.7261 15086TIP3 OH210362 0.555 2.369 13.715 -0.2992 -0.3728 0.3076 15086TIP3 H110363 0.640 2.392 13.678 1.0658 -0.2295 3.2320 15086TIP3 H210364 0.496 2.438 13.683 1.2810 1.0075 0.2127 15087TIP3 OH210365 7.279 1.080 9.877 -0.2394 -1.0370 0.0641 15087TIP3 H110366 7.255 1.108 9.789 0.5144 -2.3007 -0.5692 15087TIP3 H210367 7.278 1.160 9.929 -0.1478 -0.1838 -1.2113 15088TIP3 OH210368 5.231 7.160 12.373 0.4389 0.5404 0.3852 15088TIP3 H110369 5.296 7.124 12.312 0.9296 0.0776 1.1614 15088TIP3 H210370 5.187 7.083 12.410 0.6379 0.7781 1.1349 15089TIP3 OH210371 11.379 0.622 10.321 0.2345 0.2757 -0.8389 15089TIP3 H110372 11.463 0.600 10.361 1.1144 0.2493 -2.5834 15089TIP3 H210373 11.390 0.598 10.229 -1.6595 0.3774 -1.1231 15090TIP3 OH210374 8.186 2.279 0.882 0.5096 -0.3077 0.0859 15090TIP3 H110375 8.091 2.285 0.897 0.4839 0.1772 -0.2640 15090TIP3 H210376 8.201 2.330 0.803 1.3146 1.1347 1.1229 15091TIP3 OH210377 6.352 6.494 9.102 0.5030 0.5693 -0.5031 15091TIP3 H110378 6.265 6.459 9.083 1.0987 -1.3555 0.1343 15091TIP3 H210379 6.340 6.546 9.182 0.0571 -0.2202 -0.0480 15092TIP3 OH210380 4.779 5.380 13.441 -0.2720 -0.0370 0.1350 15092TIP3 H110381 4.784 5.295 13.398 0.4131 0.1197 -0.1111 15092TIP3 H210382 4.813 5.442 13.376 -2.1592 0.6579 -0.2621 15093TIP3 OH210383 6.978 10.538 2.663 -0.2964 0.1805 0.1687 15093TIP3 H110384 7.057 10.506 2.619 -0.3251 1.5849 -0.9794 15093TIP3 H210385 6.968 10.481 2.739 1.2327 -0.6812 -0.2363 15094TIP3 OH210386 9.634 7.552 3.933 -0.2856 -0.1213 -0.2407 15094TIP3 H110387 9.728 7.547 3.921 -0.2490 -0.7835 0.2769 15094TIP3 H210388 9.601 7.470 3.896 -0.5004 -0.6114 1.0118 15095TIP3 OH210389 4.268 0.602 3.049 -0.1315 -0.9764 0.2275 15095TIP3 H110390 4.258 0.691 3.014 0.3433 -1.1202 -0.2908 15095TIP3 H210391 4.348 0.570 3.008 -0.6615 -1.8918 -0.1059 15096TIP3 OH210392 5.138 2.405 0.974 -0.4581 -0.0711 0.3927 15096TIP3 H110393 5.227 2.389 0.944 -1.3094 1.8451 -3.9915 15096TIP3 H210394 5.087 2.334 0.936 -1.1443 0.2771 0.6471 15097TIP3 OH210395 8.669 6.566 0.220 -1.0163 0.1643 0.6759 15097TIP3 H110396 8.582 6.538 0.191 0.2104 -1.7896 -1.5042 15097TIP3 H210397 8.688 6.643 0.166 -1.0549 0.0691 0.5250 15098TIP3 OH210398 10.859 11.763 13.785 0.3326 0.0894 -0.4186 15098TIP3 H110399 10.860 11.786 13.692 -1.7642 3.1341 0.1826 15098TIP3 H210400 10.786 11.702 13.794 0.5404 -0.2157 -0.7323 15099TIP3 OH210401 5.269 7.385 1.363 0.5406 -0.4467 0.1686 15099TIP3 H110402 5.201 7.438 1.322 0.1400 -2.3630 -1.8616 15099TIP3 H210403 5.238 7.371 1.452 -0.2195 1.1537 0.1947 15100TIP3 OH210404 9.562 8.926 2.763 0.4269 -0.1560 0.0049 15100TIP3 H110405 9.619 8.960 2.694 1.3007 -1.3808 0.0908 15100TIP3 H210406 9.480 8.904 2.718 0.3892 0.6120 -0.3174 15101TIP3 OH210407 2.034 9.598 11.788 0.6449 0.1025 -0.1086 15101TIP3 H110408 1.996 9.626 11.871 -0.3163 -0.2617 -0.4128 15101TIP3 H210409 2.125 9.578 11.809 0.4527 0.1685 0.8227 15102TIP3 OH210410 7.218 1.950 4.746 -0.1707 -0.3179 0.1349 15102TIP3 H110411 7.298 1.909 4.777 0.6363 -0.7536 -2.3550 15102TIP3 H210412 7.148 1.897 4.784 0.7844 -1.5936 0.1682 15103TIP3 OH210413 7.231 2.632 13.810 0.0532 0.7200 0.6189 15103TIP3 H110414 7.313 2.657 13.767 0.5113 0.4117 1.2884 15103TIP3 H210415 7.176 2.598 13.739 0.4436 1.0749 0.1411 15104TIP3 OH210416 2.202 4.807 4.515 -0.7102 0.3627 -0.0957 15104TIP3 H110417 2.285 4.770 4.484 -0.5905 0.8251 -0.3398 15104TIP3 H210418 2.144 4.732 4.526 -0.3133 0.0534 -0.0919 15105TIP3 OH210419 6.407 10.310 1.391 -0.1018 0.5308 -0.0077 15105TIP3 H110420 6.322 10.342 1.361 -0.7223 -0.7369 0.3071 15105TIP3 H210421 6.446 10.383 1.439 -0.9887 1.1414 -0.2082 15106TIP3 OH210422 11.087 9.792 1.078 -0.1251 0.6558 0.2357 15106TIP3 H110423 11.164 9.785 1.021 0.5527 -2.3178 1.3218 15106TIP3 H210424 11.027 9.725 1.045 -0.9035 0.7833 1.3446 15107TIP3 OH210425 6.199 4.438 12.598 -0.4312 0.8233 -0.4207 15107TIP3 H110426 6.214 4.466 12.689 0.3195 0.3840 -0.4045 15107TIP3 H210427 6.257 4.494 12.546 0.0309 0.2563 -0.5163 15108TIP3 OH210428 11.024 8.994 12.112 -0.7781 0.1787 0.0864 15108TIP3 H110429 11.053 9.060 12.050 -0.1239 0.5640 0.7838 15108TIP3 H210430 10.931 9.010 12.123 -0.7203 0.6701 -0.1304 15109TIP3 OH210431 1.064 11.334 9.438 0.1038 -0.2516 -0.0029 15109TIP3 H110432 1.037 11.375 9.520 0.1486 -0.2880 0.0304 15109TIP3 H210433 0.986 11.335 9.383 0.4407 1.0449 -0.4867 15110TIP3 OH210434 0.144 10.160 0.387 -0.0622 0.8507 -0.1565 15110TIP3 H110435 0.146 10.214 0.466 0.5364 -0.0907 0.4952 15110TIP3 H210436 0.053 10.131 0.380 -0.1522 1.0620 0.1052 15111TIP3 OH210437 3.491 1.554 0.949 0.3399 0.1417 0.2338 15111TIP3 H110438 3.516 1.547 1.041 -0.1325 -0.0879 0.3433 15111TIP3 H210439 3.550 1.621 0.914 1.4989 -0.7771 0.3610 15112TIP3 OH210440 2.130 3.863 10.398 0.5845 -0.2615 -0.4633 15112TIP3 H110441 2.193 3.808 10.352 1.1201 1.2391 -1.6273 15112TIP3 H210442 2.045 3.826 10.377 0.9821 -1.3638 -0.1886 15113TIP3 OH210443 3.277 6.417 9.201 -0.1017 0.0484 -0.0073 15113TIP3 H110444 3.227 6.489 9.162 -2.3659 -1.5620 -0.2581 15113TIP3 H210445 3.366 6.431 9.170 -0.4713 2.6528 -0.1350 15114TIP3 OH210446 4.211 5.697 12.740 0.5814 0.0661 -0.1298 15114TIP3 H110447 4.198 5.740 12.825 1.4420 1.9585 -0.9169 15114TIP3 H210448 4.157 5.747 12.679 2.5703 0.9179 -1.2959 15115TIP3 OH210449 5.622 7.948 13.603 0.1713 -0.6156 0.6552 15115TIP3 H110450 5.667 7.993 13.532 0.0979 0.3787 1.2243 15115TIP3 H210451 5.534 7.933 13.570 -0.3376 1.2304 1.0685 15116TIP3 OH210452 9.781 2.878 0.669 -0.5060 0.0281 0.1525 15116TIP3 H110453 9.731 2.802 0.639 0.8365 -1.0089 0.4620 15116TIP3 H210454 9.742 2.952 0.622 -0.9059 -1.0453 -1.2726 15117TIP3 OH210455 2.944 10.654 2.843 0.0436 0.2929 -0.0466 15117TIP3 H110456 2.978 10.649 2.754 0.4944 0.3303 0.1203 15117TIP3 H210457 2.868 10.597 2.844 -0.8421 1.4099 -0.8538 15118TIP3 OH210458 3.667 4.055 13.962 0.7999 0.1035 -0.0054 15118TIP3 H110459 3.719 4.033 14.039 -0.0694 1.2227 0.9341 15118TIP3 H210460 3.646 4.147 13.972 -1.3256 -0.2849 -0.3453 15119TIP3 OH210461 11.468 2.428 3.914 0.0269 -0.0102 -0.1244 15119TIP3 H110462 11.489 2.398 3.826 1.0572 -0.8227 0.3736 15119TIP3 H210463 11.412 2.359 3.950 -0.8532 0.5810 -0.3052 15120TIP3 OH210464 2.292 2.189 13.099 -0.4202 -0.3698 0.5297 15120TIP3 H110465 2.305 2.094 13.092 1.0749 -0.2307 0.9645 15120TIP3 H210466 2.367 2.227 13.054 -0.8982 0.6127 0.5354 15121TIP3 OH210467 7.984 6.869 12.893 -0.4130 -0.0310 -0.1172 15121TIP3 H110468 8.036 6.806 12.944 -0.9741 -0.8586 -0.5434 15121TIP3 H210469 8.038 6.890 12.817 -0.2772 -0.1070 -0.0413 15122TIP3 OH210470 3.636 5.099 2.667 0.5670 -0.2269 -0.1921 15122TIP3 H110471 3.596 5.120 2.751 0.9171 0.5527 -0.2153 15122TIP3 H210472 3.700 5.169 2.652 -0.1796 0.1906 -1.5674 15123TIP3 OH210473 0.134 7.663 3.525 -0.9942 -0.4173 0.8391 15123TIP3 H110474 0.124 7.608 3.447 0.3834 -0.6013 0.7718 15123TIP3 H210475 0.208 7.626 3.572 -1.4778 0.0168 1.9770 15124TIP3 OH210476 5.814 3.718 10.699 -0.2964 -0.4489 0.0605 15124TIP3 H110477 5.772 3.710 10.613 1.1466 -0.2039 -0.6908 15124TIP3 H210478 5.903 3.685 10.686 0.0517 -0.1047 1.3831 15125TIP3 OH210479 5.254 0.700 13.328 0.0107 0.3819 -0.0131 15125TIP3 H110480 5.210 0.634 13.382 0.1033 0.9732 0.8095 15125TIP3 H210481 5.252 0.779 13.381 1.3332 0.6307 -0.2993 15126TIP3 OH210482 1.906 1.098 2.867 -0.0581 -0.2526 0.3969 15126TIP3 H110483 1.853 1.029 2.829 2.3368 -0.9687 -1.9108 15126TIP3 H210484 1.949 1.057 2.942 1.1490 -1.2759 -0.8084 15127TIP3 OH210485 10.147 8.075 13.041 -0.6805 -0.7741 0.0034 15127TIP3 H110486 10.191 8.156 13.065 1.9163 -1.5140 -1.7512 15127TIP3 H210487 10.165 8.014 13.113 1.0706 -0.9879 -0.5788 15128TIP3 OH210488 4.356 8.432 1.137 -0.6132 0.5026 0.1998 15128TIP3 H110489 4.331 8.484 1.060 0.2610 -0.8668 -1.0540 15128TIP3 H210490 4.413 8.363 1.103 -1.7283 -1.3185 1.7733 15129TIP3 OH210491 0.699 11.331 13.511 -0.3700 -0.0654 0.3931 15129TIP3 H110492 0.776 11.344 13.566 -1.2171 0.0131 1.5950 15129TIP3 H210493 0.703 11.238 13.488 0.2762 0.0183 0.1269 15130TIP3 OH210494 6.296 8.156 13.902 0.1419 -0.5874 0.1850 15130TIP3 H110495 6.382 8.197 13.915 -0.0017 0.8114 -2.5181 15130TIP3 H210496 6.313 8.062 13.905 1.4661 -0.3456 1.2282 15131TIP3 OH210497 6.314 0.714 3.986 -0.3705 -0.1007 0.6094 15131TIP3 H110498 6.385 0.663 4.024 -1.0820 -0.4092 1.5967 15131TIP3 H210499 6.290 0.776 4.055 -0.3696 0.7041 -0.0970 15132TIP3 OH210500 0.733 9.337 13.067 -0.5116 0.0870 0.4826 15132TIP3 H110501 0.790 9.270 13.029 -0.3674 0.0757 0.7207 15132TIP3 H210502 0.763 9.419 13.027 1.2080 0.4206 2.2960 15133TIP3 OH210503 1.072 10.801 13.053 -0.1526 -0.1909 -0.2086 15133TIP3 H110504 1.050 10.843 13.135 1.3587 -1.8799 1.1468 15133TIP3 H210505 1.035 10.713 13.060 -0.5771 -0.1519 -1.6261 15134TIP3 OH210506 0.193 5.936 12.787 -0.7443 0.4766 -0.7857 15134TIP3 H110507 0.148 5.970 12.710 -1.0955 0.2556 -0.6825 15134TIP3 H210508 0.261 6.000 12.805 -0.6100 0.4949 -1.3226 15135TIP3 OH210509 1.304 2.474 10.563 -0.0720 0.4988 0.4407 15135TIP3 H110510 1.321 2.456 10.655 0.8778 -0.3244 0.1180 15135TIP3 H210511 1.357 2.551 10.543 -0.6338 0.9579 0.6837 15136TIP3 OH210512 2.312 2.411 13.524 0.2641 -0.1320 -0.2891 15136TIP3 H110513 2.387 2.470 13.524 -0.3944 0.7722 1.4349 15136TIP3 H210514 2.242 2.463 13.483 -0.3665 0.4164 1.4008 15137TIP3 OH210515 2.062 2.499 4.849 0.6062 0.2455 0.4574 15137TIP3 H110516 2.043 2.549 4.769 -1.1540 -2.1072 -0.7439 15137TIP3 H210517 1.984 2.511 4.903 1.1731 0.6504 1.1988 15138TIP3 OH210518 7.257 10.521 2.644 0.1255 -0.0534 0.0293 15138TIP3 H110519 7.259 10.586 2.714 -1.6842 -0.7481 0.7931 15138TIP3 H210520 7.347 10.514 2.614 0.7130 1.2181 1.3980 15139TIP3 OH210521 9.694 2.386 12.059 -0.5451 0.2098 -0.1846 15139TIP3 H110522 9.738 2.436 12.128 1.5024 -3.0793 1.1439 15139TIP3 H210523 9.602 2.384 12.087 -0.0548 0.3864 1.5902 15140TIP3 OH210524 0.462 8.447 10.241 -0.7117 0.4517 0.2231 15140TIP3 H110525 0.382 8.428 10.290 -0.1435 0.2887 1.1138 15140TIP3 H210526 0.495 8.361 10.215 1.3243 0.0917 3.3948 15141TIP3 OH210527 5.072 11.015 5.432 -0.1215 -0.5565 0.2160 15141TIP3 H110528 5.118 11.051 5.357 0.3161 -0.1843 0.6584 15141TIP3 H210529 5.088 11.078 5.502 -1.1500 -0.5058 0.4265 15142TIP3 OH210530 10.007 8.824 9.109 0.6148 -0.1175 -0.3421 15142TIP3 H110531 10.048 8.774 9.039 -0.8484 -1.2531 -0.4207 15142TIP3 H210532 10.073 8.828 9.178 0.9928 -1.6267 -0.5847 15143TIP3 OH210533 10.411 0.893 4.091 0.3060 -0.2210 -0.4510 15143TIP3 H110534 10.460 0.919 4.012 -2.0724 -1.9429 -2.6445 15143TIP3 H210535 10.382 0.976 4.129 0.6715 0.6512 -1.9742 15144TIP3 OH210536 4.719 6.885 10.036 0.0386 -0.2628 0.5577 15144TIP3 H110537 4.763 6.932 10.107 0.8545 0.9785 -0.7117 15144TIP3 H210538 4.781 6.888 9.963 -0.9426 -1.1308 -0.3439 15145TIP3 OH210539 8.465 9.372 11.287 -0.4308 -0.0677 0.3433 15145TIP3 H110540 8.558 9.377 11.268 -0.6743 1.1153 -0.6925 15145TIP3 H210541 8.435 9.463 11.284 -1.8296 -0.5244 -0.5725 15146TIP3 OH210542 0.058 4.010 10.275 0.2963 0.2427 -0.1684 15146TIP3 H110543 12.244 4.033 10.330 -0.1492 3.2997 -1.8484 15146TIP3 H210544 0.041 4.052 10.191 3.2889 -0.0601 -1.0594 15147TIP3 OH210545 6.014 0.137 9.760 0.1848 -0.6224 -0.2999 15147TIP3 H110546 5.939 0.078 9.754 0.1516 -0.4415 -2.3963 15147TIP3 H210547 6.039 0.135 9.852 -1.5530 -1.7249 0.1902 15148TIP3 OH210548 3.990 9.659 12.617 -0.6693 -0.1861 -0.2696 15148TIP3 H110549 4.041 9.589 12.656 0.6220 -0.7133 -2.6778 15148TIP3 H210550 4.053 9.729 12.599 -1.2122 0.1026 -1.1719 15149TIP3 OH210551 8.231 10.836 4.027 0.3282 0.8040 0.5039 15149TIP3 H110552 8.261 10.745 4.023 1.3163 1.0554 1.6298 15149TIP3 H210553 8.152 10.833 4.080 -0.8237 0.3482 -1.1709 15150TIP3 OH210554 1.435 5.082 13.019 0.0295 0.4820 -0.1072 15150TIP3 H110555 1.390 5.012 13.066 -0.2873 0.2047 -0.8181 15150TIP3 H210556 1.506 5.039 12.973 0.5379 0.8030 0.3576 15151TIP3 OH210557 0.682 11.796 12.371 0.2038 0.0204 0.0772 15151TIP3 H110558 0.666 11.793 12.277 1.7920 -0.2971 -0.2086 15151TIP3 H210559 0.709 11.887 12.388 1.0897 -0.2181 -0.0006 15152TIP3 OH210560 2.653 1.677 12.102 -0.0166 0.0802 -0.3115 15152TIP3 H110561 2.734 1.627 12.114 0.1054 0.3844 0.1589 15152TIP3 H210562 2.600 1.657 12.180 0.5015 1.5436 0.4554 15153TIP3 OH210563 6.429 2.548 5.121 -0.0138 -0.4393 0.4622 15153TIP3 H110564 6.377 2.606 5.065 -0.7203 1.3402 2.7956 15153TIP3 H210565 6.516 2.548 5.081 -0.2601 1.4555 -0.1778 15154TIP3 OH210566 6.028 10.881 1.498 0.3812 0.6147 0.4105 15154TIP3 H110567 6.116 10.891 1.535 0.5294 -1.5693 0.7847 15154TIP3 H210568 6.043 10.866 1.405 0.4910 -0.6300 0.6160 15155TIP3 OH210569 1.520 8.285 13.778 0.5826 0.3942 -0.1175 15155TIP3 H110570 1.446 8.225 13.776 0.9456 -0.0434 -0.5315 15155TIP3 H210571 1.481 8.371 13.795 -0.0220 0.1783 -0.3939 15156TIP3 OH210572 0.952 2.290 4.925 -0.2881 -0.2966 -0.2241 15156TIP3 H110573 1.043 2.317 4.914 -0.1180 -0.6397 0.3189 15156TIP3 H210574 0.922 2.268 4.837 0.2007 -0.3376 -0.3788 15157TIP3 OH210575 11.239 6.151 1.839 -0.2874 0.4981 0.4847 15157TIP3 H110576 11.295 6.166 1.763 -0.5783 1.7339 0.4998 15157TIP3 H210577 11.287 6.088 1.893 0.4236 0.4620 -0.1837 15158TIP3 OH210578 8.085 9.596 3.019 0.2506 0.0634 -0.0555 15158TIP3 H110579 8.058 9.536 3.088 0.3883 -0.5061 -0.4943 15158TIP3 H210580 8.170 9.630 3.049 0.3454 -0.2400 0.0200 15159TIP3 OH210581 5.506 4.304 13.230 0.5858 0.4092 -0.0974 15159TIP3 H110582 5.575 4.285 13.167 -1.0532 0.5128 -2.0070 15159TIP3 H210583 5.443 4.357 13.182 -1.5878 -0.9502 1.0549 15160TIP3 OH210584 12.038 11.239 12.440 -0.0884 0.4240 -0.5730 15160TIP3 H110585 12.099 11.169 12.466 -1.0510 -0.1750 0.1293 15160TIP3 H210586 12.093 11.317 12.436 0.7964 -0.1601 -0.2453 15161TIP3 OH210587 9.682 6.288 2.972 0.0966 -0.2779 0.3812 15161TIP3 H110588 9.638 6.206 2.993 -4.9039 1.1395 -2.8862 15161TIP3 H210589 9.734 6.268 2.895 -1.0574 -0.4903 -0.3674 15162TIP3 OH210590 1.664 11.427 3.998 0.2320 -0.6307 -0.3058 15162TIP3 H110591 1.628 11.347 4.037 1.5876 -1.3400 -0.4502 15162TIP3 H210592 1.730 11.396 3.936 2.3065 0.6011 1.1605 15163TIP3 OH210593 6.670 9.820 4.345 0.5802 -0.2884 0.2445 15163TIP3 H110594 6.574 9.820 4.344 0.5513 -2.3313 0.3059 15163TIP3 H210595 6.695 9.824 4.253 0.4740 0.9974 0.2527 15164TIP3 OH210596 2.497 5.401 10.381 -0.5317 -0.2649 0.1208 15164TIP3 H110597 2.413 5.387 10.423 -0.8517 0.4986 -0.2512 15164TIP3 H210598 2.551 5.327 10.409 -1.0632 -0.3217 1.0134 15165TIP3 OH210599 0.585 3.921 11.548 0.2146 0.6370 -0.2239 15165TIP3 H110600 0.656 3.985 11.558 2.0948 -1.5435 1.5667 15165TIP3 H210601 0.506 3.971 11.568 1.4654 2.6543 0.0749 15166TIP3 OH210602 10.128 2.175 13.258 0.0285 -0.1730 0.2080 15166TIP3 H110603 10.060 2.235 13.230 0.7452 0.4738 -0.1747 15166TIP3 H210604 10.082 2.107 13.307 -1.1088 -0.6811 -1.4928 15167TIP3 OH210605 11.692 4.989 3.210 -0.5404 -0.1139 -0.3915 15167TIP3 H110606 11.673 4.954 3.296 -0.6112 -0.6534 -0.6217 15167TIP3 H210607 11.749 4.923 3.169 0.4518 0.6772 -0.3290 15168TIP3 OH210608 6.737 8.864 9.509 0.1583 0.1185 -0.4589 15168TIP3 H110609 6.726 8.769 9.517 1.4484 0.0739 1.4962 15168TIP3 H210610 6.666 8.892 9.451 -0.4089 -1.9969 -0.8638 15169TIP3 OH210611 2.111 6.567 11.577 -0.1198 -0.2273 0.6474 15169TIP3 H110612 2.094 6.617 11.657 1.6943 1.0954 0.2770 15169TIP3 H210613 2.174 6.620 11.528 -2.0354 -0.4029 -2.2496 15170TIP3 OH210614 9.005 3.043 11.707 -0.5158 -0.1056 -0.3879 15170TIP3 H110615 9.044 2.957 11.694 -0.2141 -0.4697 2.3188 15170TIP3 H210616 8.997 3.079 11.619 4.1421 -0.7557 -1.3508 15171TIP3 OH210617 0.083 12.029 11.597 0.7910 -0.0224 0.6027 15171TIP3 H110618 0.042 12.071 11.673 -1.2886 2.5476 -1.6871 15171TIP3 H210619 0.012 11.979 11.556 0.6017 1.8711 -1.6699 15172TIP3 OH210620 4.609 7.840 1.559 -0.3124 -0.0504 -0.0535 15172TIP3 H110621 4.645 7.862 1.645 3.0851 -1.7831 -0.8770 15172TIP3 H210622 4.576 7.751 1.569 2.2858 -1.2217 -0.9735 15173TIP3 OH210623 9.695 11.533 12.553 -0.0536 0.1103 -0.1589 15173TIP3 H110624 9.701 11.598 12.483 -0.0080 0.5956 0.2929 15173TIP3 H210625 9.627 11.472 12.524 -0.2816 0.5075 -0.4582 15174TIP3 OH210626 5.662 4.653 0.028 0.1843 -0.5777 -0.0275 15174TIP3 H110627 5.708 4.650 14.177 -0.0157 0.0625 -0.1663 15174TIP3 H210628 5.664 4.562 0.059 0.9615 -0.6762 -0.3369 15175TIP3 OH210629 10.956 11.351 4.175 0.5667 -0.3379 0.4700 15175TIP3 H110630 10.883 11.370 4.116 0.8693 0.2790 0.2804 15175TIP3 H210631 11.026 11.320 4.118 1.9267 3.1100 -0.0132 15176TIP3 OH210632 5.974 8.122 9.622 0.0986 0.0051 0.3500 15176TIP3 H110633 5.996 8.079 9.539 -0.7959 -0.2129 0.2110 15176TIP3 H210634 6.034 8.196 9.628 -1.1807 1.3033 -1.5486 15177TIP3 OH210635 3.549 9.247 13.938 -0.5054 0.2138 0.2427 15177TIP3 H110636 3.565 9.166 13.986 -0.1816 -0.8994 -1.6562 15177TIP3 H210637 3.454 9.246 13.921 -0.3238 -0.3936 -0.8047 15178TIP3 OH210638 5.969 0.868 10.623 0.1288 0.2258 0.8094 15178TIP3 H110639 6.014 0.788 10.653 -0.2180 0.1013 1.0107 15178TIP3 H210640 5.908 0.888 10.694 1.5238 1.7493 1.6324 15179TIP3 OH210641 4.619 3.257 1.155 -0.2655 -0.2742 0.0040 15179TIP3 H110642 4.613 3.347 1.189 1.6072 -0.0577 -0.1429 15179TIP3 H210643 4.660 3.267 1.069 1.7129 -1.3987 0.7665 15180TIP3 OH210644 8.967 11.967 9.479 0.2118 -0.0550 0.0706 15180TIP3 H110645 8.989 11.947 9.569 -1.5152 -1.6849 0.1783 15180TIP3 H210646 9.003 11.895 9.428 -2.0784 -1.1804 -0.0675 15181TIP3 OH210647 11.126 8.655 4.582 -0.0264 -0.2869 0.0787 15181TIP3 H110648 11.147 8.716 4.653 -1.2801 -0.2346 0.4332 15181TIP3 H210649 11.177 8.686 4.507 -0.4425 1.0523 0.3211 15182TIP3 OH210650 4.867 10.508 0.317 0.0108 0.0154 -0.8236 15182TIP3 H110651 4.925 10.558 0.260 0.5409 0.3351 -0.0119 15182TIP3 H210652 4.827 10.442 0.259 -0.6702 1.3224 -1.8942 15183TIP3 OH210653 1.836 5.483 0.007 -0.1662 0.3369 -0.2818 15183TIP3 H110654 1.924 5.475 0.043 -0.9612 -0.2169 1.6802 15183TIP3 H210655 1.799 5.560 0.050 -0.8602 0.1836 -0.5821 15184TIP3 OH210656 6.855 9.040 2.705 0.8963 0.9265 0.2375 15184TIP3 H110657 6.886 9.008 2.791 -0.6348 0.2548 0.5720 15184TIP3 H210658 6.765 9.069 2.721 0.4202 0.3529 -1.2408 15185TIP3 OH210659 0.701 0.248 12.567 -0.1506 0.0586 -0.0103 15185TIP3 H110660 0.749 0.318 12.522 -0.1644 1.1325 1.5731 15185TIP3 H210661 0.699 0.177 12.503 -1.3965 1.9473 -2.2754 15186TIP3 OH210662 3.327 8.772 2.724 -0.2401 0.0570 -0.0313 15186TIP3 H110663 3.238 8.784 2.692 -0.5715 -0.7337 0.5541 15186TIP3 H210664 3.383 8.787 2.648 -0.9222 -0.1975 -0.5906 15187TIP3 OH210665 2.897 8.047 10.959 0.6010 -0.0006 0.5950 15187TIP3 H110666 2.815 8.044 10.909 -0.0319 -1.2163 1.6527 15187TIP3 H210667 2.940 8.128 10.930 -1.1919 0.9227 0.3823 15188TIP3 OH210668 1.193 7.051 9.067 -0.8527 -0.7701 0.0200 15188TIP3 H110669 1.247 7.130 9.058 -0.2843 -1.1053 0.3736 15188TIP3 H210670 1.256 6.983 9.092 -1.2565 -1.4480 -0.7756 15189TIP3 OH210671 9.355 10.159 9.974 0.2008 0.1296 0.5924 15189TIP3 H110672 9.263 10.141 9.957 0.0922 0.3972 0.8770 15189TIP3 H210673 9.359 10.253 9.993 0.4900 0.0751 0.8301 15190TIP3 OH210674 0.079 5.866 11.180 0.0183 -0.5908 0.1554 15190TIP3 H110675 0.168 5.864 11.144 0.0394 -3.5235 0.1657 15190TIP3 H210676 0.031 5.800 11.130 -2.4238 1.3980 -0.3233 15191TIP3 OH210677 8.245 4.927 2.751 0.1804 0.2214 0.1170 15191TIP3 H110678 8.226 5.007 2.701 -0.1239 -0.7103 -1.3148 15191TIP3 H210679 8.266 4.959 2.838 0.0118 1.8727 -0.3951 15192TIP3 OH210680 8.156 1.341 13.679 -0.7176 -0.1146 -0.1993 15192TIP3 H110681 8.160 1.251 13.646 0.4466 -0.5157 0.9670 15192TIP3 H210682 8.246 1.372 13.673 -0.7870 0.3597 1.0579 15193TIP3 OH210683 11.155 8.911 4.756 -0.1013 0.6111 -0.4107 15193TIP3 H110684 11.154 8.862 4.838 -2.1054 -0.4386 -1.0070 15193TIP3 H210685 11.091 8.981 4.768 0.2425 1.0041 -0.7954 15194TIP3 OH210686 8.083 2.406 10.901 0.3101 0.5052 0.2026 15194TIP3 H110687 8.055 2.454 10.823 -1.8155 -1.1705 -0.1565 15194TIP3 H210688 8.021 2.432 10.969 0.6607 0.1125 0.6821 15195TIP3 OH210689 1.526 11.017 10.049 -0.2133 -0.2456 0.1815 15195TIP3 H110690 1.606 10.971 10.075 -0.3615 -2.1103 -2.3207 15195TIP3 H210691 1.557 11.100 10.014 0.6002 -0.7093 -0.2390 15196TIP3 OH210692 9.396 11.111 0.790 0.5135 -0.4395 0.3603 15196TIP3 H110693 9.313 11.088 0.831 1.1282 -1.4465 1.0781 15196TIP3 H210694 9.440 11.028 0.775 0.8161 -0.0066 -1.2927 15197TIP3 OH210695 6.508 1.359 0.299 0.0251 0.0424 -0.1298 15197TIP3 H110696 6.454 1.279 0.305 -0.2245 0.2414 0.3894 15197TIP3 H210697 6.556 1.361 0.382 -1.5407 1.5196 0.8237 15198TIP3 OH210698 1.570 2.625 5.025 0.1947 -0.4900 -0.0249 15198TIP3 H110699 1.586 2.715 5.054 1.7254 -0.1593 -1.7134 15198TIP3 H210700 1.657 2.585 5.021 -0.3677 -1.7490 -0.2898 15199TIP3 OH210701 4.926 4.321 1.851 0.3617 -0.1902 0.1758 15199TIP3 H110702 4.883 4.335 1.766 0.3327 0.6285 0.3134 15199TIP3 H210703 4.899 4.233 1.877 -1.7243 0.4993 0.5357 15200TIP3 OH210704 3.681 11.378 5.109 0.0227 0.0935 0.1700 15200TIP3 H110705 3.750 11.320 5.078 0.5450 1.4529 -1.3783 15200TIP3 H210706 3.607 11.361 5.051 -0.2354 0.1134 0.4910 15201TIP3 OH210707 9.531 11.120 1.748 -0.0590 -0.0216 0.3506 15201TIP3 H110708 9.467 11.089 1.811 -0.5985 -0.7510 -0.5415 15201TIP3 H210709 9.527 11.057 1.676 1.6443 -0.0882 0.2593 15202TIP3 OH210710 0.165 5.266 13.422 0.7538 -0.2112 0.0527 15202TIP3 H110711 0.151 5.198 13.487 1.0653 -1.1487 -0.8189 15202TIP3 H210712 0.247 5.308 13.448 0.3976 0.0465 0.7722 15203TIP3 OH210713 1.696 3.267 12.169 -0.0528 0.2348 -0.0544 15203TIP3 H110714 1.791 3.280 12.175 -0.2437 1.2818 1.1552 15203TIP3 H210715 1.686 3.173 12.156 1.1538 0.0827 -0.0092 15204TIP3 OH210716 2.804 11.491 2.427 -0.2835 0.3199 0.4428 15204TIP3 H110717 2.861 11.564 2.449 0.7870 -0.7834 1.4482 15204TIP3 H210718 2.831 11.421 2.486 -2.2398 -0.4556 0.4835 15205TIP3 OH210719 6.039 4.665 1.345 -0.0604 -0.1609 -0.0778 15205TIP3 H110720 5.949 4.690 1.328 0.7671 2.3689 -1.1502 15205TIP3 H210721 6.044 4.573 1.319 -2.3995 -0.4830 0.4389 15206TIP3 OH210722 9.362 3.602 10.997 -0.8516 0.2508 -0.2525 15206TIP3 H110723 9.384 3.687 11.037 -0.0534 -0.3732 0.6735 15206TIP3 H210724 9.445 3.569 10.964 -1.0502 -0.4613 -0.0500 15207TIP3 OH210725 1.132 9.903 13.028 0.0673 -0.3991 0.0350 15207TIP3 H110726 1.176 9.827 13.068 -0.0493 -0.6873 -0.3804 15207TIP3 H210727 1.204 9.959 12.999 0.1549 -0.2899 0.4489 15208TIP3 OH210728 4.177 9.377 2.489 0.1252 -0.7597 0.1960 15208TIP3 H110729 4.204 9.285 2.490 1.4886 -0.3915 0.4870 15208TIP3 H210730 4.194 9.406 2.399 1.3132 -0.3891 0.5093 15209TIP3 OH210731 0.053 11.997 10.400 0.6717 -0.0158 -0.7217 15209TIP3 H110732 0.023 12.086 10.420 3.5760 1.3783 -1.9675 15209TIP3 H210733 0.125 11.981 10.462 -0.7389 -2.1906 0.4972 15210TIP3 OH210734 9.159 1.546 0.909 -0.4923 -0.2730 -0.3063 15210TIP3 H110735 9.124 1.510 0.991 -0.6813 -2.3502 -1.2334 15210TIP3 H210736 9.234 1.491 0.889 -0.2735 0.3979 -1.3817 15211TIP3 OH210737 4.681 0.573 8.826 0.3346 0.7330 0.0766 15211TIP3 H110738 4.636 0.647 8.868 -1.3638 0.3080 -0.8914 15211TIP3 H210739 4.663 0.584 8.732 1.5363 0.0336 -0.2659 15212TIP3 OH210740 7.475 6.569 13.959 0.1050 -0.0163 0.6487 15212TIP3 H110741 7.424 6.548 13.881 -0.1325 0.1645 0.7565 15212TIP3 H210742 7.553 6.513 13.953 0.5733 0.7055 -0.2344 15213TIP3 OH210743 11.539 1.666 11.262 0.1455 0.3044 0.6754 15213TIP3 H110744 11.593 1.734 11.222 -1.0368 -0.0322 -1.6414 15213TIP3 H210745 11.450 1.699 11.257 -0.3374 -0.9631 0.4324 15214TIP3 OH210746 9.760 10.902 3.068 -0.1983 -0.7184 0.3702 15214TIP3 H110747 9.669 10.929 3.084 -0.3176 -0.5643 -0.5061 15214TIP3 H210748 9.752 10.816 3.029 -0.1175 0.2196 -1.8553 15215TIP3 OH210749 3.603 6.002 13.659 -0.7591 0.1405 -0.3476 15215TIP3 H110750 3.697 6.008 13.674 -0.8422 0.6335 0.0209 15215TIP3 H210751 3.594 5.955 13.577 -0.1515 1.0785 -0.9715 15216TIP3 OH210752 8.591 0.349 11.352 0.2273 0.3305 -0.4924 15216TIP3 H110753 8.507 0.374 11.391 0.1314 1.5103 -1.4012 15216TIP3 H210754 8.643 0.429 11.353 0.9700 -0.1405 -0.8671 15217TIP3 OH210755 12.172 1.655 12.387 -0.0170 0.2365 0.0023 15217TIP3 H110756 12.135 1.710 12.318 0.5639 -0.1554 -0.6365 15217TIP3 H210757 12.101 1.596 12.412 0.3921 -1.1177 -1.8474 15218TIP3 OH210758 2.713 10.561 4.447 0.1577 0.9849 -0.3893 15218TIP3 H110759 2.794 10.552 4.497 0.0314 1.3066 -0.1264 15218TIP3 H210760 2.730 10.514 4.366 -0.0793 -0.6489 0.4683 15219TIP3 OH210761 12.116 3.587 4.407 -0.0411 0.6808 -0.4246 15219TIP3 H110762 12.199 3.556 4.442 0.0639 1.1696 -0.2301 15219TIP3 H210763 12.052 3.523 4.437 0.0615 1.0255 0.5778 15220TIP3 OH210764 0.428 11.741 2.373 -0.0869 -0.6305 -0.0701 15220TIP3 H110765 0.373 11.763 2.449 0.7375 -1.0901 0.6876 15220TIP3 H210766 0.435 11.646 2.376 1.5954 -0.5152 0.4768 15221TIP3 OH210767 2.263 8.799 0.519 -0.1667 0.1492 -0.0454 15221TIP3 H110768 2.324 8.735 0.481 -0.1644 -0.6643 1.2740 15221TIP3 H210769 2.297 8.815 0.607 -0.6649 1.3301 -0.0537 15222TIP3 OH210770 4.774 6.597 9.512 0.6220 0.2090 -0.2790 15222TIP3 H110771 4.828 6.565 9.584 2.8854 2.1889 -0.9787 15222TIP3 H210772 4.714 6.660 9.554 0.5327 -0.1616 0.1575 15223TIP3 OH210773 5.104 6.522 10.939 0.2136 -0.1158 0.5672 15223TIP3 H110774 5.179 6.482 10.895 0.7368 -0.1891 1.5017 15223TIP3 H210775 5.120 6.617 10.931 -0.4886 -0.0870 -0.7279 15224TIP3 OH210776 10.593 9.698 11.083 -0.2230 -0.4771 0.2985 15224TIP3 H110777 10.516 9.734 11.038 0.2282 -0.3541 -0.3982 15224TIP3 H210778 10.573 9.708 11.176 0.0210 1.9251 0.1589 15225TIP3 OH210779 10.784 5.284 1.553 0.0905 0.0845 -0.6951 15225TIP3 H110780 10.780 5.364 1.606 0.6021 -1.9006 2.6514 15225TIP3 H210781 10.693 5.263 1.534 -0.1534 0.5030 -0.0085 15226TIP3 OH210782 8.798 2.554 0.373 0.3698 -0.5451 -0.1916 15226TIP3 H110783 8.723 2.613 0.372 0.6081 -0.2367 -0.1019 15226TIP3 H210784 8.790 2.503 0.293 0.3466 -0.1624 -0.4314 15227TIP3 OH210785 10.478 11.479 0.725 0.0714 -0.2189 0.3136 15227TIP3 H110786 10.388 11.452 0.704 -0.0683 -0.4901 1.1906 15227TIP3 H210787 10.483 11.469 0.820 1.1705 -0.6359 0.2191 15228TIP3 OH210788 7.739 4.768 13.707 -0.4409 -0.3700 0.7762 15228TIP3 H110789 7.648 4.792 13.724 -0.7202 -0.3313 -0.6029 15228TIP3 H210790 7.744 4.675 13.728 -0.7894 -0.3582 0.9124 15229TIP3 OH210791 1.842 11.040 4.708 0.2164 -0.7136 -0.0866 15229TIP3 H110792 1.934 11.023 4.688 -0.1248 -3.3446 0.1815 15229TIP3 H210793 1.845 11.091 4.790 1.4248 -0.3511 -0.3348 15230TIP3 OH210794 10.456 3.278 9.742 -0.0065 0.1822 0.5440 15230TIP3 H110795 10.370 3.238 9.749 -0.9074 1.2268 -2.7280 15230TIP3 H210796 10.440 3.372 9.754 0.2349 0.6265 -2.0701 15231TIP3 OH210797 10.165 1.828 1.010 0.6765 0.2459 0.2635 15231TIP3 H110798 10.226 1.811 0.938 0.4487 0.9284 -0.0985 15231TIP3 H210799 10.148 1.742 1.048 0.7624 -0.1282 -0.5247 15232TIP3 OH210800 3.623 7.351 11.434 -0.3305 -0.0387 -0.4927 15232TIP3 H110801 3.677 7.416 11.389 3.2153 -0.9877 1.9395 15232TIP3 H210802 3.648 7.268 11.394 0.6338 -0.5559 1.0704 15233TIP3 OH210803 0.883 9.015 4.735 -0.2629 -0.1511 -0.6023 15233TIP3 H110804 0.849 9.072 4.804 0.3037 1.2879 -1.4638 15233TIP3 H210805 0.847 8.928 4.755 -0.3081 0.2794 1.3375 15234TIP3 OH210806 9.671 8.886 9.967 0.3665 0.3712 -0.2642 15234TIP3 H110807 9.627 8.801 9.964 0.7933 0.0892 0.8664 15234TIP3 H210808 9.601 8.950 9.961 0.0372 -0.0493 -1.1182 15235TIP3 OH210809 8.062 3.810 9.549 0.2427 0.7245 -0.8109 15235TIP3 H110810 8.026 3.789 9.635 2.2857 -0.9709 -0.2777 15235TIP3 H210811 8.112 3.732 9.525 -1.5710 0.4570 -4.3294 15236TIP3 OH210812 4.803 7.754 13.913 -0.0034 -0.5222 -0.3814 15236TIP3 H110813 4.817 7.758 13.818 -1.2372 1.0818 -0.5439 15236TIP3 H210814 4.800 7.845 13.941 -0.1594 -0.9625 1.1269 15237TIP3 OH210815 5.152 5.251 1.180 0.0616 -0.4725 0.0672 15237TIP3 H110816 5.168 5.220 1.269 -1.2427 1.4120 1.0226 15237TIP3 H210817 5.066 5.292 1.184 1.0403 1.9253 -1.3986 15238TIP3 OH210818 11.294 0.843 12.971 0.4971 -0.1979 -0.0449 15238TIP3 H110819 11.243 0.833 13.051 0.4572 2.2587 0.3256 15238TIP3 H210820 11.385 0.831 12.999 0.3553 -1.2774 -0.0360 15239TIP3 OH210821 8.606 1.236 3.217 0.5125 -1.3780 -0.3309 15239TIP3 H110822 8.551 1.178 3.164 0.5977 0.0002 -2.0123 15239TIP3 H210823 8.652 1.290 3.153 0.0538 0.9083 1.1658 15240TIP3 OH210824 9.762 3.934 4.404 0.4458 0.7901 -0.1014 15240TIP3 H110825 9.694 3.954 4.340 1.8650 0.5095 -1.8089 15240TIP3 H210826 9.740 3.987 4.480 -2.2832 -0.1700 -0.1285 15241TIP3 OH210827 2.046 10.933 1.380 0.0799 -0.2352 -0.4864 15241TIP3 H110828 2.048 10.923 1.475 1.4242 1.3156 -0.3029 15241TIP3 H210829 2.040 11.028 1.366 -0.3273 -0.4469 -1.9625 15242TIP3 OH210830 0.870 2.239 9.178 0.4908 0.6459 0.5830 15242TIP3 H110831 0.849 2.311 9.119 -1.1456 -0.1204 0.1766 15242TIP3 H210832 0.911 2.173 9.122 -0.7011 0.0825 0.3344 15243TIP3 OH210833 4.667 11.503 9.504 -0.7852 0.3957 -0.1255 15243TIP3 H110834 4.674 11.425 9.450 -0.3284 1.1273 -1.1533 15243TIP3 H210835 4.596 11.554 9.465 0.9459 1.9413 -1.4045 15244TIP3 OH210836 8.940 3.405 3.439 0.0184 0.1533 -0.0769 15244TIP3 H110837 9.006 3.340 3.413 0.7073 1.3128 -1.3838 15244TIP3 H210838 8.990 3.478 3.474 -0.4504 1.3938 -1.8324 15245TIP3 OH210839 11.719 2.818 11.835 -0.3105 0.0001 -0.0458 15245TIP3 H110840 11.737 2.762 11.910 -0.4980 0.3476 0.2613 15245TIP3 H210841 11.766 2.899 11.853 -1.4350 0.5954 0.3566 15246TIP3 OH210842 6.333 8.769 5.238 0.2370 -0.8836 -0.2082 15246TIP3 H110843 6.389 8.830 5.286 0.0065 -1.3579 0.6779 15246TIP3 H210844 6.250 8.770 5.286 -0.1397 -1.0553 -0.8415 15247TIP3 OH210845 11.189 10.771 11.866 0.3556 0.6460 -0.4509 15247TIP3 H110846 11.097 10.778 11.841 0.2345 0.2522 -0.1278 15247TIP3 H210847 11.193 10.692 11.919 0.7166 1.1512 0.2854 15248TIP3 OH210848 10.991 2.618 1.814 -0.0295 -0.1175 0.2960 15248TIP3 H110849 11.048 2.541 1.812 0.6494 0.3691 -1.1360 15248TIP3 H210850 11.012 2.661 1.896 -0.7743 -1.6855 1.3648 15249TIP3 OH210851 8.102 10.946 3.580 -0.0965 0.0027 -0.5119 15249TIP3 H110852 8.197 10.950 3.594 0.0771 -0.4422 -1.4768 15249TIP3 H210853 8.086 10.854 3.557 -0.8598 -0.0717 0.3067 15250TIP3 OH210854 9.668 0.957 1.806 0.4607 -0.1161 -0.3362 15250TIP3 H110855 9.649 0.961 1.712 0.5284 0.6200 -0.3197 15250TIP3 H210856 9.652 0.865 1.829 -0.0677 -0.1895 -0.9582 15251TIP3 OH210857 9.231 8.158 3.867 -0.1144 -0.4503 0.3352 15251TIP3 H110858 9.143 8.122 3.878 0.2021 -0.7271 2.3503 15251TIP3 H210859 9.288 8.100 3.918 0.9969 0.6159 0.3602 15252TIP3 OH210860 12.165 6.666 5.177 -0.1937 0.3890 0.1839 15252TIP3 H110861 12.191 6.742 5.125 0.9393 0.7616 1.2739 15252TIP3 H210862 12.246 6.630 5.210 -0.6554 -1.7277 -0.8434 15253TIP3 OH210863 6.619 8.430 12.755 -0.1800 0.2473 -0.5025 15253TIP3 H110864 6.708 8.401 12.731 0.2091 -0.8487 1.9697 15253TIP3 H210865 6.584 8.358 12.807 -2.6105 0.6242 -1.4860 15254TIP3 OH210866 0.574 10.543 12.944 -0.3545 0.4030 0.5298 15254TIP3 H110867 0.507 10.492 12.899 0.1373 0.1480 0.0659 15254TIP3 H210868 0.576 10.508 13.033 -2.8687 2.3623 1.4820 15255TIP3 OH210869 5.594 9.707 9.142 0.1297 0.3035 -0.2398 15255TIP3 H110870 5.529 9.690 9.210 -0.3360 -3.2255 -1.3669 15255TIP3 H210871 5.673 9.731 9.191 -0.8945 0.5876 1.3674 15256TIP3 OH210872 11.423 4.405 10.213 -0.0217 -0.2172 -0.5795 15256TIP3 H110873 11.511 4.410 10.252 0.0097 -1.4352 -0.4572 15256TIP3 H210874 11.402 4.312 10.214 -1.8952 0.1761 0.6491 15257TIP3 OH210875 1.510 2.712 2.973 0.0853 0.2531 -0.2228 15257TIP3 H110876 1.426 2.747 2.942 -0.2948 2.2306 2.6688 15257TIP3 H210877 1.541 2.657 2.901 -4.1528 -1.4442 -1.0215 15258TIP3 OH210878 8.331 4.235 13.488 0.2626 -0.8706 -0.1988 15258TIP3 H110879 8.324 4.179 13.411 -1.4607 -0.7896 -0.1306 15258TIP3 H210880 8.316 4.176 13.562 -1.1518 -0.4177 -0.1040 15259TIP3 OH210881 1.768 1.003 4.689 0.0305 0.4931 0.6942 15259TIP3 H110882 1.861 1.023 4.684 0.1557 -0.3295 -0.8802 15259TIP3 H210883 1.762 0.910 4.665 -1.4958 1.4460 -3.5602 15260TIP3 OH210884 4.199 10.922 2.524 0.2745 0.0830 0.1940 15260TIP3 H110885 4.147 10.995 2.558 -0.2887 0.0589 -0.5871 15260TIP3 H210886 4.290 10.948 2.538 0.0634 0.1517 1.5430 15261TIP3 OH210887 11.962 6.499 5.441 -0.6494 0.4855 0.3884 15261TIP3 H110888 11.904 6.522 5.514 -0.1148 -0.0469 0.9955 15261TIP3 H210889 11.914 6.527 5.363 -1.1492 1.2366 0.9501 15262TIP3 OH210890 11.067 6.449 3.685 -0.0132 -0.4207 -0.2544 15262TIP3 H110891 11.002 6.485 3.624 0.9309 -0.3463 -1.2293 15262TIP3 H210892 11.075 6.357 3.661 3.2719 0.3959 -3.0127 15263TIP3 OH210893 3.808 2.012 10.947 0.0899 0.0664 -0.2856 15263TIP3 H110894 3.840 1.936 10.997 2.1545 1.3271 0.4795 15263TIP3 H210895 3.726 2.036 10.990 -1.4734 -2.6190 -1.5496 15264TIP3 OH210896 3.992 1.409 2.065 -0.0508 0.3384 -0.1774 15264TIP3 H110897 4.009 1.333 2.121 -1.9196 0.9242 1.2962 15264TIP3 H210898 4.069 1.415 2.009 1.7737 -0.5413 2.0551 15265TIP3 OH210899 0.737 5.785 5.416 0.2470 -0.2585 -0.4015 15265TIP3 H110900 0.674 5.714 5.430 1.1314 -1.5920 -2.5924 15265TIP3 H210901 0.691 5.864 5.445 -1.5824 -1.4294 0.1065 15266TIP3 OH210902 4.031 1.848 0.682 -0.2771 -0.4897 0.1063 15266TIP3 H110903 4.004 1.857 0.590 -0.5148 -1.0664 0.1156 15266TIP3 H210904 3.982 1.772 0.714 -1.2533 0.5229 1.1154 15267TIP3 OH210905 10.416 6.652 13.049 -0.4174 -0.1054 0.2165 15267TIP3 H110906 10.356 6.664 13.122 -0.7058 0.6436 -0.1304 15267TIP3 H210907 10.472 6.730 13.051 -0.3858 -0.1093 -0.3129 15268TIP3 OH210908 5.152 0.386 11.691 0.4110 0.0770 0.2804 15268TIP3 H110909 5.096 0.370 11.615 0.7644 0.1585 -0.0046 15268TIP3 H210910 5.103 0.448 11.745 0.1318 -0.0249 0.1456 15269TIP3 OH210911 8.430 1.957 4.423 -0.8767 -0.1068 0.0812 15269TIP3 H110912 8.340 1.970 4.395 -0.9559 0.2994 0.5067 15269TIP3 H210913 8.461 2.044 4.447 -0.8958 -0.4441 1.4529 15270TIP3 OH210914 1.113 7.879 13.673 0.6117 0.2498 -0.1088 15270TIP3 H110915 1.040 7.873 13.612 0.3612 -0.1742 0.2284 15270TIP3 H210916 1.108 7.798 13.724 1.3280 0.2115 -0.0965 15271TIP3 OH210917 4.914 3.350 0.321 0.0037 0.1717 -0.1961 15271TIP3 H110918 4.949 3.265 0.293 -1.1717 -0.0919 -0.9667 15271TIP3 H210919 4.990 3.408 0.323 0.6520 -0.6311 -0.7422 15272TIP3 OH210920 7.219 4.466 12.173 0.6675 0.2043 -0.0178 15272TIP3 H110921 7.247 4.505 12.256 1.0094 -0.6781 0.3025 15272TIP3 H210922 7.128 4.442 12.188 0.3508 1.1801 -0.3370 15273TIP3 OH210923 9.613 1.291 2.116 -0.2051 -0.0094 0.3562 15273TIP3 H110924 9.677 1.337 2.061 -1.3501 -0.2290 -1.2432 15273TIP3 H210925 9.559 1.361 2.152 -0.7127 0.0489 -0.4782 15274TIP3 OH210926 11.616 10.825 2.884 0.0531 0.2503 0.4917 15274TIP3 H110927 11.652 10.914 2.878 1.1108 -0.2071 -0.2761 15274TIP3 H210928 11.689 10.772 2.915 -0.3930 -0.4624 0.3430 15275TIP3 OH210929 11.276 11.127 12.747 0.2523 -0.0072 0.2173 15275TIP3 H110930 11.284 11.041 12.787 -0.5409 0.5619 1.6837 15275TIP3 H210931 11.364 11.164 12.749 0.4886 -0.5614 0.0884 15276TIP3 OH210932 10.259 7.610 9.399 0.7945 0.2397 0.5573 15276TIP3 H110933 10.212 7.584 9.320 1.5180 -0.5340 0.3704 15276TIP3 H210934 10.288 7.700 9.380 0.8187 0.1217 0.0083 15277TIP3 OH210935 0.008 0.102 11.727 0.4061 0.0437 0.0822 15277TIP3 H110936 0.009 0.013 11.762 0.9080 0.6439 1.6998 15277TIP3 H210937 0.094 0.113 11.687 0.3204 -0.2102 -0.1752 15278TIP3 OH210938 4.009 1.071 9.532 0.0466 0.0101 0.2173 15278TIP3 H110939 4.058 1.132 9.476 1.4525 0.6157 2.0140 15278TIP3 H210940 4.027 0.985 9.495 3.9200 0.0176 1.6583 15279TIP3 OH210941 5.143 8.352 1.752 -0.6059 0.1760 -0.8174 15279TIP3 H110942 5.160 8.427 1.810 -0.1185 0.5383 -1.4270 15279TIP3 H210943 5.053 8.326 1.773 -0.9610 1.2492 -0.9530 15280TIP3 OH210944 10.771 11.429 11.957 -0.5112 -0.3884 0.4354 15280TIP3 H110945 10.851 11.390 11.921 -0.7079 0.6232 -1.1821 15280TIP3 H210946 10.776 11.410 12.051 1.8898 0.0838 0.4774 15281TIP3 OH210947 12.166 6.757 1.163 -0.0040 0.4297 -0.0485 15281TIP3 H110948 12.260 6.739 1.158 -0.0899 -0.1010 0.1850 15281TIP3 H210949 12.126 6.672 1.185 -0.5673 0.5732 -0.4896 15282TIP3 OH210950 8.583 10.887 9.901 -0.1524 -0.1594 -0.5256 15282TIP3 H110951 8.504 10.904 9.850 -0.1197 0.2236 -0.4530 15282TIP3 H210952 8.552 10.873 9.990 -0.1035 0.4910 -0.3989 15283TIP3 OH210953 11.285 4.386 9.839 -0.2780 0.8082 -0.2914 15283TIP3 H110954 11.357 4.448 9.826 -0.7360 1.0644 -1.8352 15283TIP3 H210955 11.217 4.437 9.884 0.1597 0.8065 0.3873 15284TIP3 OH210956 0.277 12.089 2.937 0.1193 0.0863 -0.4974 15284TIP3 H110957 0.320 12.149 2.998 0.4179 -0.0129 -0.6066 15284TIP3 H210958 0.184 12.095 2.959 0.2873 -0.4821 0.4420 15285TIP3 OH210959 4.653 0.342 5.558 0.7629 -0.3404 -0.4882 15285TIP3 H110960 4.592 0.338 5.632 -0.3900 2.5445 -1.1553 15285TIP3 H210961 4.733 0.378 5.594 0.8506 -0.7287 -0.2924 15286TIP3 OH210962 9.133 9.565 2.983 0.2750 -0.1338 -0.0383 15286TIP3 H110963 9.064 9.499 2.994 0.1863 0.1282 1.0388 15286TIP3 H210964 9.209 9.515 2.955 -0.6057 -0.3082 -2.3834 15287TIP3 OH210965 0.626 1.326 0.624 0.6740 -0.2248 -0.3742 15287TIP3 H110966 0.560 1.312 0.556 0.9424 0.1325 -0.7039 15287TIP3 H210967 0.587 1.285 0.702 0.4461 -0.7956 -0.7757 15288TIP3 OH210968 0.136 11.145 12.154 -0.1216 0.4433 -0.3805 15288TIP3 H110969 0.147 11.205 12.228 -0.4099 -0.2920 0.2669 15288TIP3 H210970 0.188 11.185 12.084 -0.5788 1.6246 -0.0781 15289TIP3 OH210971 6.440 6.156 1.448 0.6605 -0.0472 -0.3726 15289TIP3 H110972 6.507 6.224 1.449 -0.3572 1.0262 -1.2897 15289TIP3 H210973 6.370 6.191 1.503 0.9824 -1.3301 0.9126 15290TIP3 OH210974 3.250 9.872 1.104 0.2636 -0.3306 -0.3535 15290TIP3 H110975 3.300 9.804 1.058 -0.5208 -0.1603 -1.5189 15290TIP3 H210976 3.316 9.936 1.131 0.7861 -0.5270 -1.1029 15291TIP3 OH210977 0.481 4.714 13.582 0.1799 0.4041 -0.5592 15291TIP3 H110978 0.538 4.783 13.617 -0.7550 -0.0315 2.0120 15291TIP3 H210979 0.448 4.668 13.659 -2.7282 -0.1245 -1.9727 15292TIP3 OH210980 1.333 11.969 4.674 -0.5960 -0.5915 0.0103 15292TIP3 H110981 1.306 12.023 4.600 1.2530 -1.7386 -1.6240 15292TIP3 H210982 1.406 12.017 4.714 0.1024 -1.1541 -0.5536 15293TIP3 OH210983 5.031 0.357 14.205 0.7618 -0.2539 0.2890 15293TIP3 H110984 4.983 0.428 0.015 0.6806 -0.6614 0.8700 15293TIP3 H210985 5.022 0.283 0.031 2.8303 -0.1220 0.8308 15294TIP3 OH210986 7.248 0.231 13.379 -0.1368 -0.1123 0.3391 15294TIP3 H110987 7.223 0.314 13.420 1.3980 -0.2899 1.7580 15294TIP3 H210988 7.244 0.248 13.285 -0.3599 1.4159 0.5989 15295TIP3 OH210989 6.060 9.143 2.203 -0.3309 -0.1163 0.3890 15295TIP3 H110990 6.083 9.107 2.117 0.9689 0.9544 0.2621 15295TIP3 H210991 6.107 9.226 2.208 -0.7934 0.0825 1.9354 15296TIP3 OH210992 0.891 11.569 9.288 -0.0735 -0.0097 0.0483 15296TIP3 H110993 0.865 11.598 9.201 -0.5862 0.5505 0.3865 15296TIP3 H210994 0.878 11.474 9.287 -0.0102 -0.0105 -0.5070 15297TIP3 OH210995 12.108 12.161 13.678 0.2239 -0.6565 -0.2714 15297TIP3 H110996 12.122 12.240 13.731 0.2861 -0.6194 -0.3429 15297TIP3 H210997 12.196 12.130 13.657 0.1995 -0.8271 -0.1244 15298TIP3 OH210998 12.097 8.902 12.895 -0.0212 0.3321 0.2048 15298TIP3 H110999 12.060 8.983 12.930 2.9274 1.4209 1.0900 15298TIP3 H211000 12.187 8.924 12.874 -0.1871 -1.7292 -3.3132 15299TIP3 OH211001 2.737 0.771 12.618 -0.2715 0.2421 0.2852 15299TIP3 H111002 2.653 0.757 12.660 -0.0920 1.2352 1.0026 15299TIP3 H211003 2.726 0.853 12.569 0.4219 0.6497 0.7924 15300TIP3 OH211004 8.548 7.753 4.700 0.4399 0.5536 -0.0326 15300TIP3 H111005 8.469 7.803 4.720 0.1026 -0.0634 0.1897 15300TIP3 H211006 8.619 7.817 4.708 0.3057 0.4720 2.8293 15301TIP3 OH211007 10.179 6.695 0.727 0.4156 -0.1209 0.9423 15301TIP3 H111008 10.247 6.735 0.672 -1.4617 1.2304 -0.5537 15301TIP3 H211009 10.210 6.607 0.745 1.9168 -0.0004 -0.8497 15302TIP3 OH211010 8.955 5.658 9.325 -0.1990 0.1130 0.0345 15302TIP3 H111011 9.041 5.677 9.362 -0.1041 1.8876 -0.9918 15302TIP3 H211012 8.893 5.688 9.390 -0.1373 -2.4948 1.4376 15303TIP3 OH211013 0.087 1.566 13.083 -0.0486 -0.4982 -0.0223 15303TIP3 H111014 0.143 1.640 13.058 0.6248 -0.3605 1.7541 15303TIP3 H211015 0.009 1.607 13.119 -0.4122 -0.6748 -0.6072 15304TIP3 OH211016 9.650 3.323 1.199 -0.3331 0.0329 0.1735 15304TIP3 H111017 9.710 3.371 1.142 -2.2051 0.7176 -1.3483 15304TIP3 H211018 9.604 3.391 1.248 0.3543 -0.4975 1.5979 15305TIP3 OH211019 5.934 0.027 10.468 -0.1855 -0.5421 -0.1317 15305TIP3 H111020 5.948 0.048 10.376 0.8406 -1.4754 -0.2103 15305TIP3 H211021 5.957 12.196 10.476 1.3706 -0.0904 1.3627 15306TIP3 OH211022 1.062 6.583 11.268 0.5841 0.5265 -0.2132 15306TIP3 H111023 1.154 6.605 11.278 0.5090 0.9570 -0.4609 15306TIP3 H211024 1.040 6.609 11.178 -0.0701 1.4916 0.2060 15307TIP3 OH211025 8.193 3.451 9.625 0.1048 0.1774 0.0268 15307TIP3 H111026 8.131 3.503 9.676 -2.3288 0.0732 -2.5743 15307TIP3 H211027 8.138 3.401 9.565 2.7115 -0.4848 -1.9836 15308TIP3 OH211028 9.200 9.492 5.180 -0.1372 -0.9711 0.3758 15308TIP3 H111029 9.151 9.411 5.167 1.0309 -1.4793 -1.1237 15308TIP3 H211030 9.287 9.464 5.207 0.1377 -0.2055 0.3216 15309TIP3 OH211031 3.447 9.336 11.857 0.3595 -0.3123 0.4287 15309TIP3 H111032 3.369 9.287 11.881 0.4030 -1.2416 -1.1776 15309TIP3 H211033 3.513 9.269 11.841 0.9531 0.3648 -0.0144 15310TIP3 OH211034 12.022 8.961 3.368 -0.2315 -0.4030 0.5930 15310TIP3 H111035 12.059 8.883 3.409 -0.4351 -0.2520 1.0816 15310TIP3 H211036 11.927 8.948 3.372 -0.2710 -0.0896 0.7680 15311TIP3 OH211037 2.343 0.092 3.060 0.2021 -0.5725 -0.5666 15311TIP3 H111038 2.412 0.098 3.126 -0.7034 -1.9685 0.5853 15311TIP3 H211039 2.264 0.119 3.106 -0.3905 -1.2594 -1.1577 15312TIP3 OH211040 9.677 10.967 2.114 0.1698 -0.2515 0.2509 15312TIP3 H111041 9.593 10.922 2.123 -0.1558 0.1835 -0.5159 15312TIP3 H211042 9.681 11.026 2.188 -0.2916 -0.1346 0.1850 15313TIP3 OH211043 4.052 8.226 9.613 0.3962 0.0708 0.0203 15313TIP3 H111044 4.058 8.175 9.533 -2.2087 0.0767 -0.2723 15313TIP3 H211045 4.064 8.161 9.683 1.4476 -0.1415 -0.3340 15314TIP3 OH211046 5.803 2.040 3.500 -0.3599 0.2635 0.3346 15314TIP3 H111047 5.840 1.968 3.450 2.0119 1.4325 0.2592 15314TIP3 H211048 5.796 2.112 3.437 1.1094 1.2580 1.2430 15315TIP3 OH211049 9.653 6.161 2.387 -0.2920 -0.4284 -0.6750 15315TIP3 H111050 9.577 6.119 2.427 0.1984 -1.5767 -0.9002 15315TIP3 H211051 9.615 6.225 2.326 -1.0721 -0.6725 -0.4662 15316TIP3 OH211052 5.890 2.339 11.723 0.3768 -0.2054 0.4260 15316TIP3 H111053 5.832 2.263 11.726 -1.6286 1.2029 -0.3564 15316TIP3 H211054 5.866 2.391 11.800 -1.2245 1.5478 -1.1194 15317TIP3 OH211055 1.937 9.674 1.943 -0.2029 0.2946 -0.3235 15317TIP3 H111056 1.955 9.671 1.850 -0.3411 -0.0139 -0.3429 15317TIP3 H211057 1.861 9.731 1.951 -0.0269 0.5345 -0.3726 15318TIP3 OH211058 0.703 3.606 13.492 0.4323 0.3884 0.2077 15318TIP3 H111059 0.639 3.673 13.516 -0.3673 0.1038 -1.0319 15318TIP3 H211060 0.735 3.572 13.576 -0.3837 1.1442 0.8437 15319TIP3 OH211061 10.399 9.456 1.501 -0.0099 -0.1317 -0.1503 15319TIP3 H111062 10.346 9.393 1.453 -1.6340 1.5372 -0.6838 15319TIP3 H211063 10.341 9.531 1.516 1.5284 0.8757 1.2872 15320TIP3 OH211064 10.231 2.904 2.624 0.0980 0.1972 -0.1284 15320TIP3 H111065 10.252 2.877 2.534 2.6240 0.1010 0.4040 15320TIP3 H211066 10.294 2.856 2.678 0.0149 1.8176 1.5013 15321TIP3 OH211067 0.758 10.281 14.172 0.0407 -0.8235 0.3313 15321TIP3 H111068 0.792 10.196 14.201 -0.3817 -0.9844 0.3627 15321TIP3 H211069 0.678 10.294 14.224 0.5916 0.0212 0.9896 15322TIP3 OH211070 1.776 10.740 10.910 0.1278 0.1294 0.0875 15322TIP3 H111071 1.728 10.822 10.921 0.7059 0.5825 -0.6716 15322TIP3 H211072 1.733 10.678 10.969 -1.8334 0.3244 -1.0664 15323TIP3 OH211073 3.591 10.575 13.543 -0.0730 0.0614 -0.4676 15323TIP3 H111074 3.629 10.641 13.486 -2.7587 3.0664 0.9244 15323TIP3 H211075 3.648 10.574 13.620 0.7607 -0.3447 -1.0753 15324TIP3 OH211076 0.868 8.089 1.075 0.2805 -0.1478 0.9115 15324TIP3 H111077 0.804 8.034 1.120 -0.4354 -0.8431 -0.8661 15324TIP3 H211078 0.947 8.084 1.129 -0.8236 -0.0869 2.6103 15325TIP3 OH211079 10.486 5.413 2.013 -0.1467 0.6460 -0.3139 15325TIP3 H111080 10.459 5.499 2.044 -1.2046 0.0658 0.4186 15325TIP3 H211081 10.467 5.354 2.086 0.5732 -0.2117 -0.8011 15326TIP3 OH211082 4.494 8.772 3.586 0.1028 -1.0271 0.7520 15326TIP3 H111083 4.448 8.807 3.662 -2.6364 1.7094 -1.8500 15326TIP3 H211084 4.444 8.693 3.562 -2.7500 1.1881 -1.2647 15327TIP3 OH211085 3.510 8.842 2.513 0.1266 0.1509 0.6778 15327TIP3 H111086 3.492 8.918 2.457 1.2329 -0.5424 -0.6662 15327TIP3 H211087 3.596 8.860 2.549 0.6221 -0.6810 -0.0598 15328TIP3 OH211088 6.176 6.146 11.110 -0.6094 -0.4220 0.0357 15328TIP3 H111089 6.128 6.161 11.191 1.0859 -1.4696 1.3106 15328TIP3 H211090 6.204 6.054 11.116 1.4266 0.1120 -0.6687 15329TIP3 OH211091 4.598 8.424 10.669 0.1364 0.2211 0.1290 15329TIP3 H111092 4.567 8.469 10.747 0.8758 -0.5916 0.9118 15329TIP3 H211093 4.546 8.461 10.598 -0.1801 1.3519 0.9238 15330TIP3 OH211094 5.821 7.286 13.338 0.1470 0.9066 0.3774 15330TIP3 H111095 5.805 7.315 13.428 0.1084 -0.1094 0.7074 15330TIP3 H211096 5.757 7.216 13.323 -0.0439 1.2604 -0.5464 15331TIP3 OH211097 6.254 0.466 3.879 -0.4979 -0.4118 0.0303 15331TIP3 H111098 6.248 0.556 3.912 -1.7290 -0.0203 -1.1737 15331TIP3 H211099 6.216 0.412 3.949 -1.7471 0.2473 -0.1160 15332TIP3 OH211100 6.183 7.472 9.145 0.4404 -0.3013 -0.1640 15332TIP3 H111101 6.133 7.527 9.085 0.0096 0.8649 1.2078 15332TIP3 H211102 6.142 7.385 9.137 1.4783 -0.6402 -2.7577 15333TIP3 OH211103 6.246 10.997 4.160 -0.2852 0.2615 0.5152 15333TIP3 H111104 6.251 10.905 4.135 0.2761 -0.0462 1.6975 15333TIP3 H211105 6.153 11.020 4.149 -0.8288 -1.0124 2.0942 15334TIP3 OH211106 7.919 0.242 4.217 -0.3773 -0.7225 0.4543 15334TIP3 H111107 7.996 0.237 4.274 0.0715 0.4651 -0.0198 15334TIP3 H211108 7.881 0.327 4.235 0.2688 0.0648 -1.6193 15335TIP3 OH211109 2.292 9.080 3.654 0.6834 0.0999 -0.1480 15335TIP3 H111110 2.377 9.110 3.687 0.9667 -0.9368 0.0913 15335TIP3 H211111 2.312 9.039 3.570 0.2986 0.5995 -0.4843 15336TIP3 OH211112 5.157 2.671 2.113 0.2661 0.1436 0.1997 15336TIP3 H111113 5.237 2.700 2.070 0.1147 -1.3079 -1.1878 15336TIP3 H211114 5.170 2.577 2.125 -0.8337 0.0616 0.8519 15337TIP3 OH211115 0.409 3.265 12.555 -0.5188 -0.2301 0.2022 15337TIP3 H111116 0.503 3.253 12.563 -0.6851 -2.7677 -0.7600 15337TIP3 H211117 0.371 3.184 12.589 -2.1221 -0.9324 -2.8734 15338TIP3 OH211118 6.754 10.323 10.778 0.1567 -0.2806 -0.1340 15338TIP3 H111119 6.776 10.235 10.807 0.3387 0.6657 2.9823 15338TIP3 H211120 6.825 10.378 10.811 -1.1579 1.3209 0.1686 15339TIP3 OH211121 8.567 10.007 11.577 0.0940 0.6311 0.0976 15339TIP3 H111122 8.644 10.034 11.627 -0.7377 2.8989 0.2639 15339TIP3 H211123 8.599 9.938 11.520 1.8240 0.2653 1.4231 15340TIP3 OH211124 11.066 8.143 10.496 0.2085 0.2844 0.0794 15340TIP3 H111125 11.069 8.134 10.591 -0.9011 0.0408 0.1023 15340TIP3 H211126 11.107 8.064 10.462 -0.8196 -0.3840 0.3562 15341TIP3 OH211127 11.549 7.726 3.525 0.2313 -0.0217 0.1387 15341TIP3 H111128 11.509 7.661 3.467 -0.8437 0.3640 0.4135 15341TIP3 H211129 11.610 7.774 3.470 0.6301 -0.8910 -0.2029 15342TIP3 OH211130 5.721 8.308 4.441 0.3445 1.0389 0.0490 15342TIP3 H111131 5.684 8.250 4.373 0.7539 0.9143 -0.0706 15342TIP3 H211132 5.710 8.396 4.405 -2.9027 1.3431 1.4432 15343TIP3 OH211133 9.150 11.230 12.914 0.2940 -0.4070 0.0740 15343TIP3 H111134 9.153 11.311 12.862 0.7357 0.6105 1.5985 15343TIP3 H211135 9.240 11.215 12.940 0.3046 -1.7382 -0.6407 15344TIP3 OH211136 7.802 2.619 11.452 0.0538 0.0364 -0.2085 15344TIP3 H111137 7.752 2.618 11.534 -0.9606 -1.8131 -0.7917 15344TIP3 H211138 7.742 2.654 11.387 0.3913 0.1742 -0.4502 15345TIP3 OH211139 5.256 6.093 2.374 -0.2301 0.1735 0.8189 15345TIP3 H111140 5.284 6.181 2.348 0.3442 -0.0768 0.5760 15345TIP3 H211141 5.193 6.067 2.307 0.7261 -0.1928 0.0519 15346TIP3 OH211142 11.931 4.104 3.112 0.3447 -0.0664 0.1436 15346TIP3 H111143 11.935 4.024 3.164 -1.3894 1.0591 2.1340 15346TIP3 H211144 11.867 4.084 3.043 -0.3930 -0.2718 0.8767 15347TIP3 OH211145 4.269 1.201 4.822 -0.7361 0.1812 -0.1747 15347TIP3 H111146 4.301 1.207 4.732 1.6635 -0.2706 0.5857 15347TIP3 H211147 4.252 1.108 4.835 -1.3180 0.2767 -0.2109 15348TIP3 OH211148 5.210 9.717 3.831 0.3810 -1.0220 0.2012 15348TIP3 H111149 5.125 9.745 3.796 1.1626 1.0799 -0.1667 15348TIP3 H211150 5.188 9.663 3.907 -1.2891 -1.4110 -0.5235 15349TIP3 OH211151 6.238 6.752 11.971 0.4310 -0.7260 -0.0782 15349TIP3 H111152 6.302 6.822 11.961 -1.5797 1.1867 -0.2185 15349TIP3 H211153 6.278 6.676 11.929 2.6348 0.3289 -0.0098 15350TIP3 OH211154 0.185 3.503 13.639 -0.2049 0.1366 0.1891 15350TIP3 H111155 0.171 3.415 13.607 0.4341 0.8462 -2.2161 15350TIP3 H211156 0.219 3.491 13.728 1.1951 -2.0817 -0.5798 15351TIP3 OH211157 3.236 10.347 12.496 0.2947 -0.3423 0.3643 15351TIP3 H111158 3.157 10.385 12.456 1.7947 1.2175 -1.3047 15351TIP3 H211159 3.266 10.414 12.558 -0.2790 -1.4371 1.8957 15352TIP3 OH211160 1.050 11.191 1.191 -0.5443 0.0407 -0.5747 15352TIP3 H111161 1.019 11.185 1.281 -0.2213 -0.8457 -0.5110 15352TIP3 H211162 0.976 11.161 1.138 -0.8499 0.8850 -0.6287 15353TIP3 OH211163 6.999 6.134 10.965 0.1569 0.5825 0.5025 15353TIP3 H111164 7.048 6.053 10.950 0.1646 0.7042 -0.1635 15353TIP3 H211165 7.054 6.203 10.927 0.9318 1.1388 2.5001 15354TIP3 OH211166 2.370 11.619 0.850 0.3664 -0.0079 -0.1786 15354TIP3 H111167 2.372 11.702 0.803 2.7209 -0.4047 -0.9511 15354TIP3 H211168 2.285 11.617 0.894 -0.3962 2.0587 -1.4362 15355TIP3 OH211169 9.051 2.101 4.386 0.5097 -0.1968 -0.0890 15355TIP3 H111170 9.130 2.057 4.355 0.2121 0.5233 -2.0207 15355TIP3 H211171 8.984 2.033 4.386 0.4551 -0.1696 -1.3920 15356TIP3 OH211172 4.021 6.011 2.472 -0.0057 0.4032 0.2355 15356TIP3 H111173 3.927 6.025 2.478 -0.4510 -2.2110 0.7520 15356TIP3 H211174 4.042 6.028 2.380 -0.9858 0.9688 0.1023 15357TIP3 OH211175 8.008 6.791 13.225 -0.4625 -0.5641 0.3626 15357TIP3 H111176 8.050 6.847 13.159 -0.5116 -1.6001 -0.5839 15357TIP3 H211177 7.945 6.848 13.269 -0.0450 0.2887 -0.1240 15358TIP3 OH211178 6.372 7.413 2.619 0.3449 0.0142 -0.5625 15358TIP3 H111179 6.358 7.320 2.639 0.7953 -0.0869 -0.7240 15358TIP3 H211180 6.347 7.458 2.700 -0.5677 -0.1879 -0.7134 15359TIP3 OH211181 1.537 11.213 10.367 -0.1060 -0.5258 0.8818 15359TIP3 H111182 1.565 11.231 10.277 3.1820 -1.0532 1.6544 15359TIP3 H211183 1.487 11.131 10.361 -1.2362 0.2302 -0.6006 15360TIP3 OH211184 2.111 1.280 3.159 0.5857 0.7671 0.5926 15360TIP3 H111185 2.144 1.360 3.117 -1.0340 1.7637 1.1471 15360TIP3 H211186 2.054 1.240 3.093 -0.0447 1.0533 0.9528 15361TIP3 OH211187 4.134 4.779 4.955 0.6062 0.0586 0.0167 15361TIP3 H111188 4.076 4.770 5.030 -0.1396 -0.4767 -0.6190 15361TIP3 H211189 4.179 4.695 4.949 -1.7239 -1.1611 -2.0737 15362TIP3 OH211190 6.123 7.476 13.653 -0.5346 -0.2802 0.0680 15362TIP3 H111191 6.091 7.477 13.743 -1.1192 -1.5710 -0.1114 15362TIP3 H211192 6.108 7.566 13.622 -0.9838 -0.0093 1.0169 15363TIP3 OH211193 2.903 11.377 12.525 -0.6690 0.9880 0.2500 15363TIP3 H111194 2.987 11.340 12.496 -0.7962 -0.7966 1.9318 15363TIP3 H211195 2.899 11.463 12.483 2.7611 1.8505 1.3484 15364TIP3 OH211196 0.111 10.188 3.370 -0.0598 0.2381 0.3232 15364TIP3 H111197 0.162 10.268 3.357 0.9205 -0.0358 2.1235 15364TIP3 H211198 0.175 10.117 3.367 -0.9468 -0.5491 -1.4448 15365TIP3 OH211199 0.657 4.455 10.896 0.0236 -0.4853 0.2743 15365TIP3 H111200 0.684 4.442 10.805 -1.6443 -2.0072 -0.0661 15365TIP3 H211201 0.634 4.367 10.926 -0.0879 0.0976 1.9501 15366TIP3 OH211202 6.607 9.355 13.034 0.5927 0.7733 0.0303 15366TIP3 H111203 6.518 9.364 13.067 0.2008 -0.1317 -0.7426 15366TIP3 H211204 6.645 9.285 13.086 1.2161 1.8433 1.0627 15367TIP3 OH211205 3.943 0.412 1.623 -0.6158 -0.4971 0.1217 15367TIP3 H111206 3.964 0.396 1.715 0.1953 1.6009 0.3613 15367TIP3 H211207 3.858 0.371 1.610 -0.5804 -1.1332 1.7205 15368TIP3 OH211208 11.596 4.605 3.415 0.0277 0.3145 -0.3618 15368TIP3 H111209 11.628 4.681 3.464 -0.0322 -0.6733 1.2899 15368TIP3 H211210 11.530 4.641 3.355 -0.6752 1.4622 1.0393 15369TIP3 OH211211 3.838 4.747 14.194 0.0923 -0.7627 -0.3859 15369TIP3 H111212 3.886 4.769 14.115 2.7884 1.7452 1.7288 15369TIP3 H211213 3.875 4.664 14.223 1.1136 -0.3083 -0.3455 15370TIP3 OH211214 3.628 6.007 10.212 -0.3015 0.0624 0.1511 15370TIP3 H111215 3.706 6.027 10.159 -0.2523 -1.6597 -0.4928 15370TIP3 H211216 3.663 5.962 10.289 -0.6651 -1.3306 -0.4643 15371TIP3 OH211217 6.921 11.965 12.380 -0.3917 -0.7107 0.0764 15371TIP3 H111218 6.972 11.987 12.458 1.3046 -0.6014 -1.0109 15371TIP3 H211219 6.974 11.900 12.334 -1.3363 -0.7453 -1.0055 15372TIP3 OH211220 1.211 1.712 5.837 -0.1359 0.3904 0.0868 15372TIP3 H111221 1.298 1.701 5.876 -0.1766 1.8759 0.6539 15372TIP3 H211222 1.155 1.653 5.887 0.4370 -0.1591 0.0948 15373TIP3 OH211223 1.422 2.107 12.992 0.5248 -0.0045 -0.5405 15373TIP3 H111224 1.353 2.172 12.982 0.4092 -0.3306 -2.0403 15373TIP3 H211225 1.466 2.104 12.907 2.4255 0.2074 0.3683 15374TIP3 OH211226 1.695 2.298 3.081 0.7786 0.3021 0.1803 15374TIP3 H111227 1.683 2.305 2.987 1.3338 0.5040 0.1167 15374TIP3 H211228 1.627 2.354 3.119 0.4552 0.0936 -0.0965 15375TIP3 OH211229 6.527 11.817 0.986 0.1434 -0.2115 0.0822 15375TIP3 H111230 6.571 11.878 1.046 -1.0591 0.4116 0.3709 15375TIP3 H211231 6.505 11.741 1.040 -2.1334 0.8960 0.8606 15376TIP3 OH211232 9.239 4.310 2.922 0.2761 -0.1774 0.1887 15376TIP3 H111233 9.283 4.381 2.876 1.9771 -0.6866 0.9120 15376TIP3 H211234 9.311 4.261 2.963 -0.7627 -2.6879 -0.7865 15377TIP3 OH211235 3.677 9.061 1.251 -0.0554 -0.3511 -0.3159 15377TIP3 H111236 3.628 9.017 1.182 -0.6207 -0.2866 0.0394 15377TIP3 H211237 3.640 9.027 1.332 -0.4956 0.7547 -0.0370 15378TIP3 OH211238 6.736 7.341 9.820 0.2871 -0.0195 -0.2895 15378TIP3 H111239 6.681 7.419 9.823 -2.8976 -1.9133 -2.5401 15378TIP3 H211240 6.773 7.341 9.732 2.0648 -0.0231 0.4135 15379TIP3 OH211241 0.960 8.693 12.858 0.3131 0.3662 0.2821 15379TIP3 H111242 1.037 8.647 12.825 0.4028 0.5032 0.2958 15379TIP3 H211243 0.969 8.782 12.822 1.4886 1.1363 2.2855 15380TIP3 OH211244 3.033 1.199 4.370 -0.0537 -0.3703 -0.3208 15380TIP3 H111245 3.073 1.246 4.443 0.9390 -1.7806 0.0895 15380TIP3 H211246 2.953 1.160 4.406 0.0798 -0.5007 -0.1664 15381TIP3 OH211247 1.471 6.716 2.321 -0.1317 0.4132 0.1441 15381TIP3 H111248 1.481 6.624 2.348 -0.5347 0.3674 0.1388 15381TIP3 H211249 1.466 6.713 2.226 0.0948 0.4640 0.1302 15382TIP3 OH211250 11.056 8.319 13.003 -0.3972 -0.1613 0.0206 15382TIP3 H111251 11.116 8.362 13.064 -0.2294 0.3211 -0.4809 15382TIP3 H211252 10.994 8.387 12.978 -0.1263 -0.1980 -0.7825 15383TIP3 OH211253 10.485 11.026 1.130 -0.4107 0.6767 0.3760 15383TIP3 H111254 10.525 10.973 1.061 -0.0725 0.9065 0.3921 15383TIP3 H211255 10.409 11.065 1.089 0.1584 1.3391 -0.0702 15384TIP3 OH211256 6.520 9.562 3.186 0.1189 -1.1527 0.5318 15384TIP3 H111257 6.439 9.605 3.159 0.9985 0.8730 0.9072 15384TIP3 H211258 6.518 9.563 3.281 0.1727 -1.9734 0.5521 15385TIP3 OH211259 1.979 11.615 11.980 0.8648 -0.4194 0.8915 15385TIP3 H111260 1.996 11.564 12.059 -0.1417 -1.3216 0.5518 15385TIP3 H211261 2.053 11.597 11.922 1.6374 0.2984 1.6375 15386TIP3 OH211262 3.773 2.944 0.897 0.4825 0.7933 -0.2962 15386TIP3 H111263 3.822 2.923 0.977 2.7380 -2.1634 -2.2376 15386TIP3 H211264 3.704 2.878 0.893 1.4685 -0.2324 -1.5375 15387TIP3 OH211265 0.600 8.861 12.480 0.1895 0.3543 -0.3054 15387TIP3 H111266 0.657 8.806 12.532 -1.2124 -0.5887 0.2773 15387TIP3 H211267 0.567 8.927 12.541 2.4235 2.4260 -1.1419 15388TIP3 OH211268 6.117 4.560 8.877 0.1364 -0.1059 0.0769 15388TIP3 H111269 6.076 4.640 8.911 1.3427 0.2561 0.7155 15388TIP3 H211270 6.099 4.494 8.944 2.1951 0.5181 1.3108 15389TIP3 OH211271 5.052 10.976 11.813 -0.2199 -0.0878 -0.8075 15389TIP3 H111272 5.031 10.922 11.889 0.6053 0.4280 -0.1874 15389TIP3 H211273 5.031 11.065 11.841 0.9734 0.2199 -0.8202 15390TIP3 OH211274 3.742 5.748 9.613 0.2838 0.6385 0.2624 15390TIP3 H111275 3.808 5.794 9.563 -0.2937 -0.9491 -2.1437 15390TIP3 H211276 3.725 5.804 9.689 3.6528 1.5298 0.4891 15391TIP3 OH211277 11.317 5.414 0.351 -0.4027 -0.5562 0.9546 15391TIP3 H111278 11.340 5.418 0.258 -0.4800 1.1986 0.9720 15391TIP3 H211279 11.304 5.321 0.368 1.1588 -1.0895 -0.4025 15392TIP3 OH211280 3.812 3.309 2.736 0.6569 0.8321 0.9294 15392TIP3 H111281 3.822 3.225 2.691 -1.0274 0.6684 0.7845 15392TIP3 H211282 3.891 3.318 2.789 2.4907 0.8072 -1.6596 15393TIP3 OH211283 4.641 4.262 2.656 0.1115 -0.3070 -0.1067 15393TIP3 H111284 4.643 4.278 2.750 0.6243 -3.3214 0.4860 15393TIP3 H211285 4.563 4.309 2.626 -0.0851 0.6931 1.8138 15394TIP3 OH211286 9.204 5.675 9.455 0.7681 0.7423 0.0154 15394TIP3 H111287 9.168 5.763 9.462 -2.9652 -0.6877 0.7859 15394TIP3 H211288 9.216 5.646 9.545 0.3829 -0.1327 -0.2054 15395TIP3 OH211289 7.820 2.081 9.053 0.0850 0.0156 -0.2550 15395TIP3 H111290 7.859 2.131 9.124 3.4316 -2.1300 -0.3776 15395TIP3 H211291 7.818 1.991 9.085 -0.4740 -0.6569 -2.0444 15396TIP3 OH211292 10.140 11.597 4.620 -0.6384 -0.0253 0.1900 15396TIP3 H111293 10.097 11.548 4.691 0.6632 -0.3017 0.8141 15396TIP3 H211294 10.104 11.685 4.627 1.9428 0.9550 3.5149 15397TIP3 OH211295 10.800 2.879 9.873 -0.0483 0.7812 -0.4798 15397TIP3 H111296 10.725 2.851 9.821 -0.6120 0.4306 0.5021 15397TIP3 H211297 10.840 2.949 9.821 0.7917 -1.0660 -2.4950 15398TIP3 OH211298 8.650 9.533 0.173 -0.3387 0.2059 -0.3265 15398TIP3 H111299 8.595 9.561 0.246 -0.4785 -0.2527 -0.2509 15398TIP3 H211300 8.611 9.450 0.144 0.7771 -0.5571 0.2592 15399TIP3 OH211301 3.303 5.143 8.603 0.3757 -0.4510 -0.5343 15399TIP3 H111302 3.396 5.159 8.590 0.9329 0.7735 3.4937 15399TIP3 H211303 3.260 5.225 8.577 0.4659 -0.7966 -1.8021 15400TIP3 OH211304 5.806 0.499 3.294 0.3061 -0.2942 -0.1931 15400TIP3 H111305 5.901 0.494 3.285 0.3499 -1.0870 0.6154 15400TIP3 H211306 5.784 0.590 3.272 1.3339 0.1085 0.3898 15401TIP3 OH211307 11.794 10.033 2.942 0.2384 0.3893 0.0485 15401TIP3 H111308 11.720 10.010 2.886 -0.4340 0.4418 0.8996 15401TIP3 H211309 11.758 10.098 3.003 0.7152 -0.3412 1.1259 15402TIP3 OH211310 11.860 5.879 3.569 0.4576 -0.2592 0.1342 15402TIP3 H111311 11.777 5.910 3.606 0.2517 -0.4807 -0.1397 15402TIP3 H211312 11.917 5.868 3.645 -0.0722 -1.0394 0.4363 15403TIP3 OH211313 7.615 5.209 2.601 -0.0928 0.6805 0.2177 15403TIP3 H111314 7.596 5.162 2.682 -3.9915 1.9467 0.2536 15403TIP3 H211315 7.687 5.268 2.624 1.0434 -1.1848 1.7612 15404TIP3 OH211316 7.070 1.701 0.857 0.0408 -0.4968 0.0710 15404TIP3 H111317 7.042 1.692 0.948 2.4991 1.6960 1.1956 15404TIP3 H211318 6.991 1.726 0.809 -1.3764 -2.0169 1.4857 15405TIP3 OH211319 1.168 8.019 10.227 0.3831 0.2214 0.2710 15405TIP3 H111320 1.098 8.026 10.163 0.1395 1.7703 0.6699 15405TIP3 H211321 1.248 8.019 10.175 0.1540 -2.2288 -0.2383 15406TIP3 OH211322 4.387 7.735 0.716 -0.1739 0.1982 -0.3796 15406TIP3 H111323 4.473 7.705 0.743 -0.2333 0.0723 -0.3289 15406TIP3 H211324 4.395 7.749 0.622 -0.3485 -0.6910 -0.5360 15407TIP3 OH211325 11.763 9.186 12.486 0.1325 -0.2106 0.2881 15407TIP3 H111326 11.691 9.249 12.496 -0.6337 -1.0310 0.0095 15407TIP3 H211327 11.732 9.123 12.422 1.9171 0.5532 -1.4097 15408TIP3 OH211328 3.848 1.236 4.635 0.0415 -0.1849 0.1722 15408TIP3 H111329 3.776 1.298 4.630 1.4507 1.4100 -1.7481 15408TIP3 H211330 3.867 1.229 4.729 -4.5770 -3.2396 1.1929 15409TIP3 OH211331 9.328 2.613 14.055 -0.1000 0.5573 -0.1068 15409TIP3 H111332 9.357 2.522 14.062 -1.9174 -0.1110 -0.7680 15409TIP3 H211333 9.354 2.640 13.967 0.7592 0.8304 0.2137 15410TIP3 OH211334 3.363 8.131 12.553 0.5561 0.2416 -0.2364 15410TIP3 H111335 3.387 8.190 12.482 -1.8111 1.3023 -0.2751 15410TIP3 H211336 3.297 8.073 12.514 -0.0152 0.1608 0.8162 15411TIP3 OH211337 8.564 6.802 11.414 0.1816 -0.6306 0.6702 15411TIP3 H111338 8.479 6.843 11.399 0.7870 0.2576 -0.4316 15411TIP3 H211339 8.611 6.864 11.471 0.4832 -0.5906 0.3823 15412TIP3 OH211340 3.072 6.394 10.272 -0.2905 -0.1597 -0.3275 15412TIP3 H111341 3.099 6.477 10.234 -2.9479 2.7148 3.3502 15412TIP3 H211342 3.149 6.361 10.317 0.7056 0.3940 -1.5779 15413TIP3 OH211343 10.149 11.453 8.712 0.2443 -0.1559 0.0124 15413TIP3 H111344 10.084 11.390 8.743 2.6724 -3.2542 -0.7023 15413TIP3 H211345 10.185 11.412 8.633 2.2160 2.0134 -0.2926 15414TIP3 OH211346 1.315 10.074 9.583 -0.0711 0.2021 -0.3739 15414TIP3 H111347 1.307 10.141 9.514 1.6624 -0.3584 -1.1717 15414TIP3 H211348 1.362 10.119 9.653 -1.5182 0.6627 0.3476 15415TIP3 OH211349 6.502 11.736 2.492 0.1580 0.6410 -0.0678 15415TIP3 H111350 6.434 11.679 2.457 0.2081 0.7476 -0.3358 15415TIP3 H211351 6.543 11.776 2.416 2.2175 -1.3148 -0.0994 15416TIP3 OH211352 8.641 8.319 1.910 -0.7145 0.7308 -0.0394 15416TIP3 H111353 8.554 8.283 1.929 0.2233 -2.2270 -0.7660 15416TIP3 H211354 8.635 8.347 1.819 -0.6804 -0.4228 -0.4193 15417TIP3 OH211355 11.532 6.923 13.973 -0.2172 0.1771 0.3418 15417TIP3 H111356 11.573 6.873 14.043 0.0517 0.4520 0.3821 15417TIP3 H211357 11.599 6.986 13.946 -0.3806 0.1927 -0.0388 15418TIP3 OH211358 9.097 3.510 12.312 0.4949 0.2758 0.2597 15418TIP3 H111359 9.184 3.548 12.313 -0.1855 1.9033 0.4001 15418TIP3 H211360 9.048 3.560 12.378 -0.7116 -0.1831 -0.2547 15419TIP3 OH211361 4.743 8.036 3.165 -0.3649 0.5193 0.2079 15419TIP3 H111362 4.825 8.074 3.132 -0.7059 -0.2097 -1.5691 15419TIP3 H211363 4.697 8.006 3.086 -2.2949 0.7930 1.1695 15420TIP3 OH211364 0.329 12.169 11.061 0.3641 0.2010 -0.5439 15420TIP3 H111365 0.318 12.157 11.155 -1.5177 0.6322 -0.6738 15420TIP3 H211366 0.312 0.001 11.047 2.1424 0.4769 -1.1510 15421TIP3 OH211367 8.026 10.340 10.290 -0.4589 -0.1849 -0.3883 15421TIP3 H111368 8.086 10.414 10.288 -0.5208 -0.1206 -0.0716 15421TIP3 H211369 8.031 10.308 10.381 -0.2830 -0.6913 -0.5742 15422TIP3 OH211370 0.031 10.262 4.200 0.1789 0.0218 0.7261 15422TIP3 H111371 0.003 10.237 4.288 0.3966 1.1184 1.1198 15422TIP3 H211372 12.259 10.351 4.189 -1.3793 -0.6989 -0.9859 15423TIP3 OH211373 2.156 8.803 9.920 -0.3838 0.3741 0.4378 15423TIP3 H111374 2.089 8.741 9.950 -1.2837 1.2219 0.2548 15423TIP3 H211375 2.110 8.856 9.855 0.8034 0.2439 -0.5270 15424TIP3 OH211376 5.457 12.196 2.785 0.3946 0.6393 0.4883 15424TIP3 H111377 5.456 12.224 2.693 -0.9191 2.0737 0.8891 15424TIP3 H211378 5.516 12.257 2.828 0.5925 0.3071 0.6855 15425TIP3 OH211379 4.814 4.697 13.685 -0.1775 0.5093 0.7657 15425TIP3 H111380 4.750 4.634 13.718 0.2409 -1.4569 -1.8369 15425TIP3 H211381 4.885 4.643 13.650 0.6661 2.4420 -0.7056 15426TIP3 OH211382 2.714 0.376 3.098 -0.9617 0.0365 -0.2295 15426TIP3 H111383 2.753 0.451 3.143 -3.2978 0.4421 1.3204 15426TIP3 H211384 2.696 0.407 3.009 1.8696 -0.1238 -0.9680 15427TIP3 OH211385 8.557 10.361 8.973 -0.3137 0.8382 -0.2526 15427TIP3 H111386 8.586 10.355 8.882 -0.6205 0.5841 -0.3360 15427TIP3 H211387 8.631 10.400 9.019 0.0656 0.4349 -0.5066 15428TIP3 OH211388 6.471 8.167 1.058 0.2230 0.8711 -0.6033 15428TIP3 H111389 6.434 8.237 1.112 0.9518 1.2444 -0.5750 15428TIP3 H211390 6.556 8.202 1.029 1.3777 -0.6553 0.7948 15429TIP3 OH211391 12.168 1.351 10.322 0.0226 -0.5438 0.2436 15429TIP3 H111392 12.141 1.403 10.398 1.5547 -0.4698 0.7649 15429TIP3 H211393 12.226 1.410 10.272 1.2671 -1.5205 0.5059 15430TIP3 OH211394 1.151 7.147 4.826 0.3633 -0.0389 1.3825 15430TIP3 H111395 1.132 7.170 4.917 -1.2985 -0.4238 1.1824 15430TIP3 H211396 1.096 7.070 4.809 1.1849 -0.4107 0.2587 15431TIP3 OH211397 9.456 4.599 13.117 -0.6918 0.4682 0.2390 15431TIP3 H111398 9.540 4.594 13.163 2.3020 -0.1081 -4.5390 15431TIP3 H211399 9.416 4.513 13.132 -0.6715 0.8243 2.7808 15432TIP3 OH211400 8.074 0.603 1.332 -0.0290 0.4248 -0.3267 15432TIP3 H111401 8.098 0.560 1.251 1.6664 0.0951 0.3034 15432TIP3 H211402 7.986 0.572 1.351 0.4187 -1.2802 -0.8745 15433TIP3 OH211403 11.775 11.653 0.971 0.4555 0.8000 0.0634 15433TIP3 H111404 11.758 11.707 0.893 -1.5290 -0.3150 -0.3589 15433TIP3 H211405 11.821 11.576 0.937 -0.3544 0.3436 -0.0276 15434TIP3 OH211406 5.938 3.404 12.965 0.2106 0.0294 -1.0085 15434TIP3 H111407 6.026 3.368 12.969 0.5890 0.9536 -0.7130 15434TIP3 H211408 5.881 3.332 12.991 1.0131 -0.0827 0.5458 15435TIP3 OH211409 10.901 3.309 4.426 0.3603 -0.4359 0.2950 15435TIP3 H111410 10.868 3.396 4.447 2.1476 -0.1463 2.2947 15435TIP3 H211411 10.833 3.249 4.456 -0.4896 0.2378 -0.2593 15436TIP3 OH211412 7.329 8.318 1.572 0.1904 -1.0550 -0.6218 15436TIP3 H111413 7.258 8.359 1.622 1.0428 0.0489 -0.2710 15436TIP3 H211414 7.301 8.228 1.560 -1.1886 -0.6895 -0.3337 15437TIP3 OH211415 8.332 10.144 11.184 0.0357 -0.5433 -0.0508 15437TIP3 H111416 8.280 10.128 11.263 0.7864 0.7651 0.7545 15437TIP3 H211417 8.283 10.210 11.136 -0.6354 -1.6445 -0.9334 15438TIP3 OH211418 3.393 8.219 13.490 -0.4803 0.3888 0.1713 15438TIP3 H111419 3.488 8.207 13.502 -0.8579 -3.1362 0.7034 15438TIP3 H211420 3.379 8.210 13.396 -0.3406 0.4712 0.1424 15439TIP3 OH211421 0.234 5.180 12.337 -0.4823 0.0279 -0.6527 15439TIP3 H111422 0.251 5.086 12.345 -1.5372 -0.2999 -1.8575 15439TIP3 H211423 0.320 5.220 12.333 0.0431 -0.5817 2.5583 15440TIP3 OH211424 11.353 2.304 5.260 0.7023 0.4039 -0.1325 15440TIP3 H111425 11.257 2.302 5.264 0.5871 1.4046 -1.4922 15440TIP3 H211426 11.381 2.262 5.341 -0.8900 1.0166 0.8022 15441TIP3 OH211427 4.211 1.011 2.056 0.1679 0.1164 0.1203 15441TIP3 H111428 4.167 0.931 2.084 0.7224 -0.8058 -1.4939 15441TIP3 H211429 4.184 1.022 1.965 0.2186 1.7058 0.2711 15442TIP3 OH211430 2.526 2.325 4.191 -0.1539 0.2816 -0.4248 15442TIP3 H111431 2.483 2.406 4.218 1.4819 1.4182 -1.1089 15442TIP3 H211432 2.583 2.303 4.265 -0.2535 -0.0203 -0.4338 15443TIP3 OH211433 12.240 6.133 9.783 0.0899 0.3015 -0.0015 15443TIP3 H111434 0.045 6.196 9.755 0.3767 -0.1567 -0.3867 15443TIP3 H211435 0.015 6.095 9.864 -0.7253 1.6026 1.0078 15444TIP3 OH211436 2.705 0.983 2.155 -0.4070 -0.4845 0.1496 15444TIP3 H111437 2.666 1.050 2.100 0.7540 0.3018 0.2326 15444TIP3 H211438 2.638 0.963 2.220 -0.6263 0.9523 0.4093 15445TIP3 OH211439 4.223 5.069 4.937 -0.0076 1.0891 -0.1847 15445TIP3 H111440 4.172 5.004 4.985 2.3170 -0.3930 0.3906 15445TIP3 H211441 4.168 5.090 4.861 -1.2695 -0.7786 0.1330 15446TIP3 OH211442 6.827 11.410 13.515 -0.4265 0.0815 0.5980 15446TIP3 H111443 6.841 11.425 13.609 0.5243 -1.3585 0.7202 15446TIP3 H211444 6.916 11.406 13.478 -0.7397 -0.8857 -0.0889 15447TIP3 OH211445 1.941 10.272 11.880 -0.1115 0.3933 -0.4556 15447TIP3 H111446 2.010 10.282 11.815 1.2220 -0.2972 0.7949 15447TIP3 H211447 1.947 10.351 11.934 0.5477 -0.2127 0.3912 15448TIP3 OH211448 10.217 2.123 2.198 -0.7556 0.3407 -0.4257 15448TIP3 H111449 10.177 2.040 2.226 -1.4402 1.0323 0.6859 15448TIP3 H211450 10.309 2.100 2.181 -1.2092 -0.8966 -1.3399 15449TIP3 OH211451 6.038 3.376 0.410 -0.5306 0.3764 -0.3907 15449TIP3 H111452 6.020 3.349 0.500 -0.2188 2.3353 0.3251 15449TIP3 H211453 6.120 3.332 0.388 0.4494 1.3696 1.0431 15450TIP3 OH211454 11.381 6.625 1.438 -0.6789 -0.1421 -0.4563 15450TIP3 H111455 11.415 6.537 1.423 2.4102 1.0403 -0.9826 15450TIP3 H211456 11.445 6.667 1.495 -3.0310 1.2690 1.3812 15451TIP3 OH211457 9.125 10.642 3.809 0.0733 -0.4951 -0.1480 15451TIP3 H111458 9.191 10.577 3.834 -0.6911 -0.8923 0.9459 15451TIP3 H211459 9.069 10.648 3.886 -1.6787 -0.8206 -1.3459 15452TIP3 OH211460 4.238 5.402 13.892 -0.4436 0.0005 -0.3122 15452TIP3 H111461 4.217 5.435 13.805 0.3796 -0.9178 -0.8888 15452TIP3 H211462 4.326 5.435 13.910 0.5511 -2.0100 -1.0515 15453TIP3 OH211463 0.178 10.528 12.325 -0.6013 -0.5589 -0.2072 15453TIP3 H111464 0.181 10.605 12.381 1.5668 -0.7095 -0.0460 15453TIP3 H211465 0.107 10.546 12.263 -0.9358 1.0079 0.5899 15454TIP3 OH211466 0.136 5.388 12.047 -0.1735 0.0275 -0.3156 15454TIP3 H111467 0.143 5.481 12.069 -1.2234 0.7643 -2.7274 15454TIP3 H211468 0.177 5.380 11.961 -0.4496 -1.6633 -0.3358 15455TIP3 OH211469 11.901 2.912 3.302 0.3543 0.3020 0.7045 15455TIP3 H111470 11.845 2.870 3.236 -0.9750 0.4662 1.6772 15455TIP3 H211471 11.979 2.857 3.306 1.6202 1.6057 -2.7143 15456TIP3 OH211472 4.922 10.940 12.423 -0.3345 -0.1228 0.4607 15456TIP3 H111473 4.946 11.023 12.463 -2.1228 1.3216 -1.2882 15456TIP3 H211474 4.955 10.874 12.485 2.2204 1.7714 1.3241 15457TIP3 OH211475 2.141 2.758 3.923 -0.0803 0.0376 -0.3640 15457TIP3 H111476 2.167 2.843 3.887 1.8853 -0.4679 -0.2656 15457TIP3 H211477 2.158 2.696 3.853 -1.2653 -0.3430 -0.3412 15458TIP3 OH211478 11.269 10.854 10.677 0.2262 0.9261 -0.0575 15458TIP3 H111479 11.258 10.942 10.643 1.1018 0.5410 -1.4272 15458TIP3 H211480 11.324 10.810 10.612 -0.7359 -0.8306 0.2636 15459TIP3 OH211481 11.840 9.546 11.432 -0.0845 -0.3652 -0.0172 15459TIP3 H111482 11.884 9.600 11.367 1.2163 -0.4364 0.7772 15459TIP3 H211483 11.809 9.470 11.382 -0.4711 0.3014 -0.8256 15460TIP3 OH211484 1.841 6.198 0.225 -0.4487 0.0185 -0.1316 15460TIP3 H111485 1.797 6.187 0.140 -0.3388 -0.3545 -0.1442 15460TIP3 H211486 1.867 6.290 0.227 0.9475 -0.2995 -1.2034 15461TIP3 OH211487 5.444 2.013 10.403 0.4274 -0.3795 -0.4898 15461TIP3 H111488 5.467 2.049 10.489 -0.4159 -0.3850 -0.2537 15461TIP3 H211489 5.517 2.038 10.346 2.3990 -2.7918 0.8267 15462TIP3 OH211490 8.120 0.095 10.411 0.5679 0.4286 0.0889 15462TIP3 H111491 8.212 0.118 10.424 0.3793 0.1235 2.3049 15462TIP3 H211492 8.073 0.147 10.476 -0.5624 -1.2123 0.6356 15463TIP3 OH211493 7.362 4.956 9.413 0.2218 0.1321 -0.2630 15463TIP3 H111494 7.325 4.869 9.424 -0.1362 0.3799 0.6005 15463TIP3 H211495 7.449 4.951 9.453 0.5108 -0.0269 -0.8970 15464TIP3 OH211496 4.728 7.060 13.229 0.0315 0.2197 0.4118 15464TIP3 H111497 4.808 7.048 13.280 -0.9111 -1.8360 1.5517 15464TIP3 H211498 4.661 7.080 13.294 -0.6353 0.5772 -0.3646 15465TIP3 OH211499 7.853 4.467 3.064 -0.3199 -0.0132 -0.2303 15465TIP3 H111500 7.761 4.470 3.090 -0.5508 2.7171 -1.0869 15465TIP3 H211501 7.851 4.458 2.969 0.2628 0.4968 -0.3002 15466TIP3 OH211502 5.734 9.692 8.375 -0.2236 0.4189 0.2045 15466TIP3 H111503 5.696 9.718 8.292 0.2226 0.5851 0.0522 15466TIP3 H211504 5.776 9.771 8.409 -0.5718 0.4067 0.6886 15467TIP3 OH211505 4.720 9.805 3.651 -0.5066 -0.0100 0.2219 15467TIP3 H111506 4.815 9.807 3.645 -0.5031 -1.5670 -1.0117 15467TIP3 H211507 4.701 9.823 3.743 1.0684 -1.0928 0.8069 15468TIP3 OH211508 7.664 11.882 0.151 0.2825 0.1734 0.1761 15468TIP3 H111509 7.725 11.811 0.167 0.5647 0.5648 0.8590 15468TIP3 H211510 7.590 11.841 0.106 1.4704 -0.1316 -1.6151 15469TIP3 OH211511 1.279 11.559 2.373 -0.5592 0.4711 -0.0905 15469TIP3 H111512 1.367 11.573 2.336 0.1652 1.2129 1.7668 15469TIP3 H211513 1.246 11.647 2.388 -0.0475 0.2700 2.6483 15470TIP3 OH211514 3.148 8.562 3.372 0.7246 0.0693 -0.4193 15470TIP3 H111515 3.069 8.614 3.359 0.6639 0.0020 -0.3227 15470TIP3 H211516 3.166 8.524 3.286 1.1013 0.7137 -0.6369 15471TIP3 OH211517 5.572 8.444 11.765 0.1955 0.1335 0.3053 15471TIP3 H111518 5.545 8.423 11.676 -0.6989 -1.6631 0.9428 15471TIP3 H211519 5.616 8.529 11.758 -0.7197 0.4997 -1.6732 15472TIP3 OH211520 11.621 1.995 4.349 0.1157 -0.5140 -0.2058 15472TIP3 H111521 11.616 1.971 4.256 0.3250 1.2621 -0.7132 15472TIP3 H211522 11.619 2.090 4.349 1.2667 -0.4417 1.5502 15473TIP3 OH211523 8.539 10.170 4.235 0.4738 -0.0032 -0.2324 15473TIP3 H111524 8.480 10.212 4.297 -2.2583 -0.7300 -2.1593 15473TIP3 H211525 8.518 10.077 4.241 2.2104 -0.4374 -0.2749 15474TIP3 OH211526 11.570 7.222 1.398 -0.3542 -0.4587 0.1176 15474TIP3 H111527 11.582 7.179 1.483 1.5803 -1.3801 -0.5777 15474TIP3 H211528 11.570 7.151 1.334 0.0856 0.3627 -0.8193 15475TIP3 OH211529 9.136 3.145 12.854 -0.1620 0.1016 -0.5205 15475TIP3 H111530 9.165 3.117 12.767 1.9187 0.4423 0.0002 15475TIP3 H211531 9.199 3.105 12.914 -1.8360 -0.5250 0.9117 15476TIP3 OH211532 2.584 10.442 13.796 0.1595 0.4594 -0.0464 15476TIP3 H111533 2.559 10.393 13.874 1.1956 0.0048 0.0118 15476TIP3 H211534 2.615 10.526 13.830 2.1425 -0.3143 0.2131 15477TIP3 OH211535 11.133 1.986 11.971 0.2276 -0.5087 -0.4894 15477TIP3 H111536 11.096 2.074 11.977 -1.8161 -1.3719 0.4307 15477TIP3 H211537 11.073 1.937 11.915 0.5626 -1.6600 0.1056 15478TIP3 OH211538 9.459 4.683 1.933 -0.0425 0.0436 0.5600 15478TIP3 H111539 9.538 4.659 1.884 1.1624 -0.8738 2.8347 15478TIP3 H211540 9.411 4.740 1.873 1.7430 -0.3278 -1.3535 15479TIP3 OH211541 4.319 8.724 10.050 0.5075 0.3616 -0.0486 15479TIP3 H111542 4.269 8.805 10.062 -0.3295 -0.0952 -0.3552 15479TIP3 H211543 4.265 8.656 10.090 1.5230 0.0423 0.8265 15480TIP3 OH211544 0.539 7.583 0.202 -0.5626 -0.3479 -0.6229 15480TIP3 H111545 0.619 7.547 0.241 0.6173 2.3155 -0.3710 15480TIP3 H211546 0.549 7.568 0.108 0.5378 0.4903 -0.6510 15481TIP3 OH211547 11.720 4.841 12.850 0.2661 0.1491 -0.5743 15481TIP3 H111548 11.756 4.790 12.922 0.6621 1.4557 0.1751 15481TIP3 H211549 11.767 4.924 12.852 -2.5732 1.8843 0.3311 15482TIP3 OH211550 7.697 4.153 11.487 -0.1862 -0.5334 -0.0207 15482TIP3 H111551 7.658 4.213 11.551 -2.8267 -2.7670 0.6338 15482TIP3 H211552 7.637 4.154 11.413 0.9173 -0.7343 -0.9481 15483TIP3 OH211553 7.385 0.400 9.132 -0.0028 -0.6846 0.3056 15483TIP3 H111554 7.373 0.433 9.042 0.2180 0.0127 0.5296 15483TIP3 H211555 7.478 0.411 9.150 -0.2561 0.3350 1.0651 15484TIP3 OH211556 7.308 3.138 13.480 -0.0833 0.0738 -0.0768 15484TIP3 H111557 7.344 3.208 13.426 -0.4736 -0.2654 -0.7824 15484TIP3 H211558 7.287 3.180 13.563 0.6805 0.5596 -0.1203 15485TIP3 OH211559 0.762 8.820 5.613 -0.0540 0.0376 -0.3765 15485TIP3 H111560 0.720 8.903 5.636 -2.9979 -1.0393 -1.3690 15485TIP3 H211561 0.811 8.839 5.533 0.1105 1.0433 -0.0404 15486TIP3 OH211562 6.839 11.791 13.799 0.7129 -0.0695 0.2741 15486TIP3 H111563 6.760 11.754 13.760 0.2764 2.4331 -1.5036 15486TIP3 H211564 6.910 11.757 13.745 0.4342 0.5947 -0.5493 15487TIP3 OH211565 11.607 5.597 4.861 -0.5181 -0.4206 -0.0926 15487TIP3 H111566 11.522 5.561 4.838 0.6658 -4.2367 0.7420 15487TIP3 H211567 11.661 5.584 4.783 -0.3177 0.7234 -0.1629 15488TIP3 OH211568 7.242 3.452 10.343 0.3223 0.2403 0.4958 15488TIP3 H111569 7.228 3.461 10.437 0.1277 0.3364 0.4577 15488TIP3 H211570 7.273 3.539 10.315 -1.4726 0.8111 0.1473 15489TIP3 OH211571 11.523 3.684 12.309 -0.2546 0.6909 -0.3590 15489TIP3 H111572 11.576 3.654 12.235 -0.7057 -2.6834 0.5089 15489TIP3 H211573 11.451 3.732 12.269 -0.0759 -0.3974 -2.1076 15490TIP3 OH211574 9.478 6.957 10.358 -0.1805 0.1844 -0.1345 15490TIP3 H111575 9.541 6.885 10.350 0.7311 1.0142 -0.5942 15490TIP3 H211576 9.424 6.933 10.434 -0.0951 -1.1239 -0.4523 15491TIP3 OH211577 6.633 8.312 3.705 -0.0228 0.0982 -0.1526 15491TIP3 H111578 6.724 8.329 3.681 0.2185 -0.5407 0.2740 15491TIP3 H211579 6.627 8.337 3.797 0.0358 -0.9684 0.1533 15492TIP3 OH211580 5.335 7.338 12.562 -0.1718 -0.4728 0.1628 15492TIP3 H111581 5.426 7.336 12.534 -0.1251 -1.1558 0.3550 15492TIP3 H211582 5.288 7.290 12.494 -0.2776 -0.7895 0.4585 15493TIP3 OH211583 9.324 8.543 10.644 0.2000 0.3365 -0.3858 15493TIP3 H111584 9.268 8.465 10.636 0.0745 0.4281 -0.4010 15493TIP3 H211585 9.393 8.516 10.705 0.9509 -0.2297 -1.4661 15494TIP3 OH211586 10.580 11.469 5.036 0.0203 0.0479 -0.3795 15494TIP3 H111587 10.671 11.439 5.045 -0.3384 -1.3335 -1.0849 15494TIP3 H211588 10.556 11.500 5.123 -0.5285 -4.5951 1.3702 15495TIP3 OH211589 9.809 8.880 9.391 -0.2642 -0.0110 0.0293 15495TIP3 H111590 9.857 8.961 9.409 -0.5260 0.2900 -0.6143 15495TIP3 H211591 9.830 8.859 9.300 -1.5328 0.2609 -0.3491 15496TIP3 OH211592 3.082 1.700 13.633 -0.5995 -0.5409 -0.1469 15496TIP3 H111593 3.063 1.788 13.598 -2.6302 -0.2186 1.5597 15496TIP3 H211594 3.009 1.646 13.603 -0.7667 -0.9739 0.9848 15497TIP3 OH211595 2.632 2.680 11.932 0.0692 -0.7501 0.1390 15497TIP3 H111596 2.584 2.681 12.015 1.0061 0.8019 0.6978 15497TIP3 H211597 2.722 2.660 11.956 0.7429 1.6179 -0.2264 15498TIP3 OH211598 2.239 0.192 14.035 0.3204 0.5026 -0.4625 15498TIP3 H111599 2.293 0.270 14.045 1.2325 -0.2872 1.2754 15498TIP3 H211600 2.296 0.129 13.990 0.6037 -0.0672 0.6607 15499TIP3 OH211601 9.764 3.622 4.726 -0.7064 0.9312 0.2422 15499TIP3 H111602 9.805 3.700 4.689 0.6497 0.4946 0.7886 15499TIP3 H211603 9.827 3.589 4.789 -1.0300 -0.9098 -0.3440 15500TIP3 OH211604 7.607 1.585 12.531 -0.3390 0.0510 -0.0820 15500TIP3 H111605 7.541 1.557 12.467 -2.0070 0.4917 1.3481 15500TIP3 H211606 7.667 1.639 12.480 -1.6294 0.4225 -1.3046 15501TIP3 OH211607 10.024 6.498 1.010 -0.1356 0.1152 -0.3297 15501TIP3 H111608 9.960 6.499 0.939 0.2244 -0.3657 -0.6710 15501TIP3 H211609 9.998 6.425 1.065 0.3086 -0.2983 -0.6565 15502TIP3 OH211610 12.137 10.709 2.776 -0.6339 0.1223 0.2063 15502TIP3 H111611 12.098 10.791 2.744 -0.4899 -0.4623 -1.5588 15502TIP3 H211612 12.093 10.693 2.859 -0.5704 2.0590 0.6662 15503TIP3 OH211613 9.708 7.178 10.041 -0.2330 -0.0742 -0.5900 15503TIP3 H111614 9.711 7.257 10.095 0.8497 -0.7673 0.3862 15503TIP3 H211615 9.626 7.135 10.067 -1.2604 1.1003 -1.7197 15504TIP3 OH211616 5.603 1.912 3.642 -0.4955 0.4830 0.2610 15504TIP3 H111617 5.684 1.948 3.605 -1.2703 1.2710 -0.7449 15504TIP3 H211618 5.593 1.827 3.599 -1.2468 1.2750 -1.1967 15505TIP3 OH211619 11.994 10.127 3.984 0.2902 0.2953 0.0021 15505TIP3 H111620 11.923 10.069 4.011 0.1958 0.3624 -0.1011 15505TIP3 H211621 12.028 10.086 3.904 -0.4860 0.9591 -0.6929 15506TIP3 OH211622 10.233 2.589 2.389 -0.0718 -0.0662 0.0124 15506TIP3 H111623 10.210 2.499 2.411 -0.2774 0.0849 0.4347 15506TIP3 H211624 10.297 2.614 2.455 1.8567 -0.6950 -1.5355 15507TIP3 OH211625 1.743 10.236 3.838 -0.6302 -0.0792 -0.8002 15507TIP3 H111626 1.801 10.299 3.794 -1.0759 0.3915 -0.7164 15507TIP3 H211627 1.675 10.218 3.774 0.0375 -1.2622 -1.2089 15508TIP3 OH211628 5.040 5.132 1.712 -0.0143 -0.0814 0.3014 15508TIP3 H111629 5.109 5.074 1.746 -0.2769 -0.4292 0.2438 15508TIP3 H211630 5.039 5.116 1.618 0.1121 0.2387 0.2419 15509TIP3 OH211631 10.172 9.545 14.122 -0.5089 -0.2257 0.5436 15509TIP3 H111632 10.179 9.556 14.027 -0.5942 -0.0726 0.5549 15509TIP3 H211633 10.210 9.458 14.139 -0.4674 -0.2405 0.3750 15510TIP3 OH211634 1.079 6.107 0.979 0.1135 0.2381 -0.0216 15510TIP3 H111635 1.073 6.140 0.889 -1.2120 -1.1423 -0.4731 15510TIP3 H211636 1.081 6.012 0.970 -0.4945 0.0620 1.4399 15511TIP3 OH211637 8.099 10.247 2.191 0.1490 -0.0878 0.4436 15511TIP3 H111638 8.172 10.309 2.187 -0.2084 0.3557 0.6797 15511TIP3 H211639 8.058 10.254 2.105 0.4208 -0.3805 0.2901 15512TIP3 OH211640 0.394 10.671 2.023 0.2869 0.3818 0.4640 15512TIP3 H111641 0.436 10.755 2.009 -0.2116 0.2929 -1.9431 15512TIP3 H211642 0.422 10.617 1.949 -2.1843 -0.4118 0.0262 15513TIP3 OH211643 8.310 4.332 14.211 -0.5272 -0.5745 -0.6960 15513TIP3 H111644 8.330 4.287 0.060 -1.1816 0.6780 0.1753 15513TIP3 H211645 8.377 4.400 14.205 -1.9716 0.9758 0.1306 15514TIP3 OH211646 8.300 8.242 10.968 -1.3158 -0.0378 0.3780 15514TIP3 H111647 8.341 8.199 10.893 -1.8779 -3.1539 1.7164 15514TIP3 H211648 8.372 8.290 11.010 -0.6452 0.3635 -1.1718 15515TIP3 OH211649 11.090 3.101 11.696 0.0643 0.0724 -0.1174 15515TIP3 H111650 11.053 3.133 11.778 -0.1273 1.2610 -0.6457 15515TIP3 H211651 11.184 3.098 11.712 -0.0538 -0.6977 0.4712 15516TIP3 OH211652 1.856 10.914 11.181 -0.2306 -0.1652 0.3208 15516TIP3 H111653 1.899 10.981 11.235 -0.1938 -0.4250 0.6189 15516TIP3 H211654 1.926 10.851 11.162 0.5077 1.3163 -2.4001 15517TIP3 OH211655 10.824 3.178 9.844 0.1139 0.3312 0.4028 15517TIP3 H111656 10.834 3.253 9.785 2.1367 1.2534 1.7642 15517TIP3 H211657 10.830 3.217 9.932 -2.7886 -0.9771 1.2953 15518TIP3 OH211658 11.301 3.024 13.986 -0.1177 -0.5458 -0.2892 15518TIP3 H111659 11.257 3.109 13.979 -0.2754 -0.6356 -0.3925 15518TIP3 H211660 11.285 2.982 13.902 -0.4703 -0.8837 -0.0535 15519TIP3 OH211661 2.946 6.861 12.523 0.5582 -0.3938 -0.2563 15519TIP3 H111662 3.025 6.902 12.488 0.9910 -1.7558 -0.9202 15519TIP3 H211663 2.947 6.772 12.489 -0.0278 -1.1844 1.6342 15520TIP3 OH211664 6.353 0.667 10.802 0.0968 0.8936 -0.4397 15520TIP3 H111665 6.440 0.697 10.777 0.6645 1.2262 1.6789 15520TIP3 H211666 6.355 0.665 10.898 -2.2182 0.8416 -0.3258 15521TIP3 OH211667 1.090 10.505 1.945 0.5889 0.3635 -0.1547 15521TIP3 H111668 1.102 10.509 2.040 -0.1444 1.4899 -0.0845 15521TIP3 H211669 0.995 10.516 1.933 0.4355 -1.5997 -0.9490 15522TIP3 OH211670 4.333 2.367 10.371 -0.1394 -0.0763 -0.0516 15522TIP3 H111671 4.326 2.442 10.311 -2.2148 0.3554 0.6490 15522TIP3 H211672 4.247 2.325 10.367 0.3824 -1.3188 1.0061 15523TIP3 OH211673 7.634 7.430 0.163 -0.6060 0.9404 -0.3368 15523TIP3 H111674 7.542 7.427 0.138 -0.4997 0.1076 -0.6395 15523TIP3 H211675 7.672 7.352 0.124 0.6383 2.2098 -1.8241 15524TIP3 OH211676 5.367 1.533 12.199 0.0374 -0.0702 0.1656 15524TIP3 H111677 5.311 1.581 12.261 1.1042 0.4395 0.7526 15524TIP3 H211678 5.350 1.576 12.115 -2.2893 -1.4971 -0.1901 15525TIP3 OH211679 10.518 11.322 12.094 0.7835 0.0314 0.2888 15525TIP3 H111680 10.592 11.328 12.155 1.4867 -0.7733 -0.4621 15525TIP3 H211681 10.501 11.413 12.070 2.0210 0.1917 -0.0911 15526TIP3 OH211682 10.379 5.600 2.190 0.2959 -0.0465 -0.2695 15526TIP3 H111683 10.315 5.532 2.210 0.2359 0.1948 0.3602 15526TIP3 H211684 10.340 5.681 2.221 0.1156 0.3766 -1.5463 15527TIP3 OH211685 9.032 4.226 11.964 -0.1381 0.5334 0.2874 15527TIP3 H111686 9.023 4.311 11.920 -2.1447 0.8212 1.1444 15527TIP3 H211687 9.110 4.187 11.925 -0.5309 1.7442 -1.8663 15528TIP3 OH211688 4.001 2.437 9.998 0.1794 0.3037 0.2131 15528TIP3 H111689 3.964 2.479 10.075 -0.8730 -0.9991 0.4606 15528TIP3 H211690 4.094 2.428 10.017 -0.2505 -1.1489 1.9435 15529TIP3 OH211691 5.044 8.365 10.059 -0.1669 -0.3182 0.8831 15529TIP3 H111692 5.000 8.280 10.061 0.8977 -0.9272 -0.4093 15529TIP3 H211693 4.988 8.419 10.003 0.6651 -1.0903 -0.7603 15530TIP3 OH211694 9.005 9.636 1.441 0.0389 -0.0964 -0.3235 15530TIP3 H111695 8.944 9.708 1.426 0.5565 0.1888 -1.1280 15530TIP3 H211696 9.083 9.659 1.389 0.7726 -0.5255 0.5518 15531TIP3 OH211697 10.523 7.273 2.343 0.2744 -0.0490 0.0607 15531TIP3 H111698 10.453 7.264 2.279 0.5539 0.3775 -0.3115 15531TIP3 H211699 10.517 7.194 2.396 -0.2568 -0.1854 -0.1969 15532TIP3 OH211700 3.987 7.706 11.467 0.0284 0.7418 -0.2113 15532TIP3 H111701 4.027 7.715 11.380 0.7095 -3.0843 -0.4693 15532TIP3 H211702 4.028 7.775 11.519 1.2779 1.7402 -2.3595 15533TIP3 OH211703 8.292 2.777 12.900 -0.2615 0.2885 0.6926 15533TIP3 H111704 8.336 2.803 12.981 1.9521 -0.5349 -0.1709 15533TIP3 H211705 8.278 2.858 12.852 0.3372 0.5656 0.9818 15534TIP3 OH211706 2.582 6.988 12.336 -0.2584 -0.1630 -0.1573 15534TIP3 H111707 2.607 6.898 12.352 5.4129 0.7990 -1.3793 15534TIP3 H211708 2.581 7.030 12.422 -1.5492 -1.0032 0.2657 15535TIP3 OH211709 3.285 9.070 0.272 0.8894 0.9030 -0.6317 15535TIP3 H111710 3.354 9.010 0.300 0.2368 0.1706 -0.5360 15535TIP3 H211711 3.327 9.127 0.208 1.2416 -0.4601 -1.6591 15536TIP3 OH211712 11.681 6.546 12.260 0.2326 0.7258 0.3779 15536TIP3 H111713 11.601 6.494 12.256 -0.7391 2.2167 -0.8394 15536TIP3 H211714 11.708 6.554 12.168 2.8850 -1.2783 0.8527 15537TIP3 OH211715 7.806 3.619 4.841 -0.8218 0.0542 -0.6621 15537TIP3 H111716 7.836 3.670 4.765 -0.3639 1.8812 0.6885 15537TIP3 H211717 7.884 3.611 4.896 -1.5996 0.4937 0.5326 15538TIP3 OH211718 9.165 3.925 13.062 0.3782 0.2100 -0.1520 15538TIP3 H111719 9.208 3.903 13.145 0.1564 0.3440 -0.0028 15538TIP3 H211720 9.207 4.006 13.035 2.1783 -1.0613 -1.3865 15539TIP3 OH211721 0.738 4.569 10.129 0.1190 0.1492 0.0883 15539TIP3 H111722 0.664 4.621 10.162 0.4314 0.7426 -0.1346 15539TIP3 H211723 0.803 4.573 10.200 0.6103 1.0507 -0.3890 15540TIP3 OH211724 11.723 9.090 11.389 0.3805 -0.4429 0.6718 15540TIP3 H111725 11.719 9.147 11.467 -0.9168 -0.0586 0.3487 15540TIP3 H211726 11.648 9.031 11.399 -0.5614 0.4378 -0.8968 15541TIP3 OH211727 7.784 10.439 2.332 -0.7405 -0.2696 0.6873 15541TIP3 H111728 7.708 10.383 2.313 -0.7998 -0.2284 0.8021 15541TIP3 H211729 7.830 10.394 2.403 0.0230 -0.9239 -0.2016 15542TIP3 OH211730 9.518 9.898 1.905 -0.3635 -0.1106 -0.0689 15542TIP3 H111731 9.530 9.958 1.979 0.0639 1.2073 -1.1669 15542TIP3 H211732 9.548 9.814 1.938 1.2128 0.7503 0.8444 15543TIP3 OH211733 4.287 7.821 12.231 0.2719 -0.3380 -0.1794 15543TIP3 H111734 4.217 7.843 12.292 0.8273 -0.2408 0.4322 15543TIP3 H211735 4.253 7.746 12.182 -0.6780 0.3652 -0.6339 15544TIP3 OH211736 2.357 8.442 9.712 -0.4406 0.2620 -0.1500 15544TIP3 H111737 2.373 8.481 9.626 -2.3189 -1.4395 -1.3829 15544TIP3 H211738 2.307 8.362 9.693 0.3216 -0.9489 2.4435 15545TIP3 OH211739 0.497 8.928 13.799 0.2772 0.5443 -0.6081 15545TIP3 H111740 0.492 8.833 13.782 0.7448 0.5394 -0.7431 15545TIP3 H211741 0.589 8.949 13.784 0.5276 0.7192 1.0121 15546TIP3 OH211742 3.516 7.738 12.531 -0.1802 0.0082 0.2522 15546TIP3 H111743 3.587 7.798 12.511 0.0900 -0.3772 0.0405 15546TIP3 H211744 3.539 7.702 12.617 1.4655 -2.3442 -1.0475 15547TIP3 OH211745 10.700 5.778 12.548 0.1545 -0.9143 -0.0012 15547TIP3 H111746 10.618 5.738 12.575 -0.9370 -0.0793 -1.9076 15547TIP3 H211747 10.676 5.839 12.478 2.2699 0.0848 0.0548 15548TIP3 OH211748 0.142 2.968 11.728 -0.4043 0.2104 0.2378 15548TIP3 H111749 0.168 2.984 11.638 1.7686 0.2563 0.8027 15548TIP3 H211750 0.194 2.892 11.755 -0.2676 0.7855 1.7242 15549TIP3 OH211751 9.274 9.224 4.501 -0.0267 0.7217 -0.1858 15549TIP3 H111752 9.195 9.279 4.495 0.0363 0.7777 -0.5021 15549TIP3 H211753 9.324 9.263 4.572 0.4492 1.6448 -1.0044 15550TIP3 OH211754 12.260 2.676 14.036 -0.4788 0.0002 -0.3439 15550TIP3 H111755 12.252 2.595 14.086 0.4357 0.1200 0.0126 15550TIP3 H211756 0.054 2.733 14.089 1.4393 -0.2609 -1.9363 15551TIP3 OH211757 11.149 3.447 10.350 0.0340 -0.1237 -0.0589 15551TIP3 H111758 11.067 3.425 10.392 -0.0955 0.2860 -0.0927 15551TIP3 H211759 11.198 3.496 10.416 0.1898 -0.2355 -0.0894 15552TIP3 OH211760 10.291 4.210 9.215 0.0804 0.1794 0.2572 15552TIP3 H111761 10.370 4.257 9.188 -0.1082 -0.7406 -2.1871 15552TIP3 H211762 10.322 4.122 9.234 -0.2189 0.0678 0.2208 15553TIP3 OH211763 0.453 3.837 9.890 0.1619 -0.3700 0.6830 15553TIP3 H111764 0.483 3.808 9.977 -0.4015 -0.8463 0.7265 15553TIP3 H211765 0.442 3.756 9.841 1.6179 -0.0382 -0.2267 15554TIP3 OH211766 2.675 7.946 12.141 0.2186 0.3051 -0.1287 15554TIP3 H111767 2.627 7.874 12.183 0.0366 0.4505 -0.0912 15554TIP3 H211768 2.626 7.964 12.060 -0.1532 0.8838 0.2246 15555TIP3 OH211769 7.700 11.341 11.484 -0.1090 0.1453 -0.0145 15555TIP3 H111770 7.651 11.326 11.403 -0.6004 -1.3848 0.5331 15555TIP3 H211771 7.690 11.260 11.534 4.6079 -1.0703 -0.6510 15556TIP3 OH211772 7.749 6.611 13.607 0.1999 -0.0801 -1.0406 15556TIP3 H111773 7.712 6.611 13.519 -3.2342 0.2112 0.2421 15556TIP3 H211774 7.779 6.701 13.620 -0.2371 0.1475 -1.5702 15557TIP3 OH211775 11.270 3.753 12.960 -0.4892 -0.3658 0.0979 15557TIP3 H111776 11.197 3.691 12.958 -2.7379 2.0694 0.5678 15557TIP3 H211777 11.307 3.744 13.048 -2.2840 0.4936 0.9828 15558TIP3 OH211778 0.562 0.283 10.855 0.1152 -0.5517 -0.9354 15558TIP3 H111779 0.564 0.272 10.760 -0.1096 -1.0239 -0.8896 15558TIP3 H211780 0.647 0.322 10.876 0.4369 -1.0555 -1.2615 15559TIP3 OH211781 2.799 8.457 1.356 0.5006 -0.0344 0.0853 15559TIP3 H111782 2.808 8.419 1.443 1.4220 -0.3151 -0.1197 15559TIP3 H211783 2.776 8.383 1.300 -2.6959 0.5501 0.4740 15560TIP3 OH211784 1.905 9.222 0.717 0.0156 -0.6255 0.0622 15560TIP3 H111785 1.985 9.181 0.684 -0.0449 0.5887 -1.7401 15560TIP3 H211786 1.864 9.260 0.640 -1.8116 -0.3655 1.1118 15561TIP3 OH211787 4.453 3.196 0.676 0.4116 -0.7966 0.2395 15561TIP3 H111788 4.535 3.146 0.672 1.3638 0.5067 1.9058 15561TIP3 H211789 4.481 3.287 0.681 -0.9442 -0.4137 3.5132 15562TIP3 OH211790 0.635 1.631 0.329 -0.0176 0.2260 -0.1403 15562TIP3 H111791 0.692 1.704 0.304 -0.2009 0.2013 -0.6484 15562TIP3 H211792 0.686 1.552 0.310 -0.3427 0.1942 -0.9420 15563TIP3 OH211793 12.176 3.781 11.989 0.0568 0.0301 -0.4751 15563TIP3 H111794 12.121 3.704 11.973 0.0806 0.0577 -0.6954 15563TIP3 H211795 12.146 3.815 12.073 0.4620 -0.5718 -0.0821 15564TIP3 OH211796 8.644 10.596 11.868 0.1842 0.1906 -0.3776 15564TIP3 H111797 8.566 10.651 11.866 0.8767 1.3356 1.3116 15564TIP3 H211798 8.658 10.578 11.961 1.5243 -0.6013 -0.7032 15565TIP3 OH211799 3.059 5.084 1.617 0.8689 -0.0903 0.2580 15565TIP3 H111800 3.027 5.082 1.708 0.1619 -0.1084 0.0136 15565TIP3 H211801 3.067 4.992 1.593 -1.9816 -0.2036 -0.7184 15566TIP3 OH211802 0.939 1.956 13.144 0.1461 -0.7527 -0.0376 15566TIP3 H111803 0.931 1.872 13.100 1.3232 -0.7066 -0.3767 15566TIP3 H211804 0.887 2.016 13.091 1.2788 -0.7691 -1.2043 15567TIP3 OH211805 11.825 2.513 3.854 -0.4651 -0.1016 0.4486 15567TIP3 H111806 11.839 2.478 3.766 -0.4222 -0.2872 0.5294 15567TIP3 H211807 11.799 2.437 3.906 1.9263 -0.4846 1.1904 15568TIP3 OH211808 11.813 0.071 14.192 -0.2698 0.6127 -0.1121 15568TIP3 H111809 11.877 0.080 0.029 -0.1054 1.3701 -0.3501 15568TIP3 H211810 11.753 0.002 14.223 -0.0616 0.7640 0.6584 15569TIP3 OH211811 6.832 1.187 2.697 -0.0582 -0.3985 0.0577 15569TIP3 H111812 6.743 1.151 2.694 -0.2779 0.0965 0.5696 15569TIP3 H211813 6.888 1.110 2.708 -0.1795 -1.0174 -2.8162 15570TIP3 OH211814 11.464 3.011 14.192 0.3896 -0.4165 -0.3229 15570TIP3 H111815 11.416 3.015 14.109 0.2114 -1.8567 -0.3168 15570TIP3 H211816 11.531 3.079 14.184 0.6242 -0.7719 -1.8222 15571TIP3 OH211817 4.059 10.638 12.252 -0.6718 -0.1084 0.7472 15571TIP3 H111818 4.000 10.712 12.240 -2.0790 -1.3897 -0.8227 15571TIP3 H211819 4.097 10.623 12.165 -1.0252 -1.6743 0.8345 15572TIP3 OH211820 8.800 11.685 0.153 -0.0149 -0.1797 -0.1775 15572TIP3 H111821 8.743 11.741 0.099 -1.7937 -0.3057 1.4309 15572TIP3 H211822 8.789 11.597 0.117 -0.8200 -0.1907 0.0778 15573TIP3 OH211823 5.336 2.381 3.014 0.4721 0.5529 0.2792 15573TIP3 H111824 5.265 2.316 3.015 -1.8005 2.8940 0.0464 15573TIP3 H211825 5.356 2.396 3.107 0.3211 0.2551 0.3622 15574TIP3 OH211826 2.955 4.448 0.856 0.3446 0.5196 0.9682 15574TIP3 H111827 2.954 4.517 0.923 1.9523 -1.3466 3.0568 15574TIP3 H211828 3.037 4.462 0.809 -0.0695 0.9197 0.3435 15575TIP3 OH211829 3.800 6.891 9.558 -0.2923 0.4475 0.0318 15575TIP3 H111830 3.839 6.960 9.612 2.8501 -0.8051 -0.4018 15575TIP3 H211831 3.838 6.904 9.471 0.8883 -2.0704 0.0700 15576TIP3 OH211832 2.052 11.940 4.909 0.0517 0.1193 0.2766 15576TIP3 H111833 1.994 11.942 4.985 0.6833 0.9990 0.7613 15576TIP3 H211834 2.122 11.880 4.934 0.2362 0.3754 0.3833 15577TIP3 OH211835 11.291 8.948 14.216 -0.3855 -0.0696 0.1081 15577TIP3 H111836 11.287 8.998 14.134 -2.2931 2.4123 1.5721 15577TIP3 H211837 11.286 9.014 0.051 0.8101 -2.0950 2.2879 15578TIP3 OH211838 11.713 6.982 3.828 0.0549 -0.1154 -0.0814 15578TIP3 H111839 11.750 7.067 3.851 0.3021 0.0272 -0.9724 15578TIP3 H211840 11.789 6.925 3.816 -0.1427 -0.9186 2.1291 15579TIP3 OH211841 10.433 4.045 12.928 0.0792 0.3655 -0.0094 15579TIP3 H111842 10.523 4.059 12.957 1.2698 -2.1103 -2.1426 15579TIP3 H211843 10.393 3.994 12.998 1.0101 -0.3523 0.0093 15580TIP3 OH211844 9.564 0.173 5.363 0.0917 0.3763 -0.3285 15580TIP3 H111845 9.615 0.252 5.379 1.8373 -0.5910 -0.8887 15580TIP3 H211846 9.561 0.128 5.447 -1.1050 1.1001 0.0503 15581TIP3 OH211847 8.941 0.996 10.897 -0.5994 0.0718 -0.7315 15581TIP3 H111848 8.933 0.901 10.889 -1.2675 0.0671 -0.1086 15581TIP3 H211849 8.914 1.015 10.987 3.4714 0.4469 0.5861 15582TIP3 OH211850 0.022 5.080 1.475 -0.6266 -0.3259 -0.2579 15582TIP3 H111851 0.016 5.153 1.537 -0.7097 -0.7311 0.2201 15582TIP3 H211852 0.033 5.122 1.390 -1.0569 0.2510 -0.0374 15583TIP3 OH211853 4.012 1.580 0.791 0.0493 0.6996 0.1931 15583TIP3 H111854 3.953 1.517 0.832 -0.8074 0.5814 -1.1448 15583TIP3 H211855 4.071 1.608 0.861 0.3193 -1.4198 0.8782 15584TIP3 OH211856 8.562 0.774 3.703 0.1596 -1.0628 -0.2753 15584TIP3 H111857 8.590 0.821 3.625 2.6265 -1.8105 0.0692 15584TIP3 H211858 8.621 0.805 3.772 -2.2964 -0.0147 1.4939 15585TIP3 OH211859 3.784 9.860 2.232 -0.3960 -0.0515 -0.1608 15585TIP3 H111860 3.814 9.913 2.158 -0.6406 1.7513 0.9698 15585TIP3 H211861 3.861 9.808 2.257 -0.1955 -0.3849 -1.3959 15586TIP3 OH211862 5.239 10.086 11.703 0.4083 0.0648 -0.5339 15586TIP3 H111863 5.169 10.039 11.657 -0.6068 2.2672 -1.3900 15586TIP3 H211864 5.231 10.057 11.794 -0.8499 -0.6073 -0.8324 15587TIP3 OH211865 10.897 5.916 13.568 0.3740 -0.1813 -0.2761 15587TIP3 H111866 10.838 5.845 13.543 -0.5555 1.1025 -1.9327 15587TIP3 H211867 10.863 5.948 13.651 0.9830 -1.8066 0.6602 15588TIP3 OH211868 0.724 0.850 2.486 0.3077 -0.0694 0.5243 15588TIP3 H111869 0.633 0.831 2.465 0.4063 -0.4983 0.4939 15588TIP3 H211870 0.720 0.934 2.533 0.2916 2.4562 -3.4823 15589TIP3 OH211871 6.444 8.190 12.813 -0.3074 -0.4760 -0.2368 15589TIP3 H111872 6.353 8.217 12.804 -0.5147 -1.1430 -0.2040 15589TIP3 H211873 6.463 8.197 12.907 -0.1916 0.0570 -0.2940 15590TIP3 OH211874 10.024 10.343 10.510 -0.1084 -0.3814 -0.1754 15590TIP3 H111875 10.083 10.285 10.558 -1.0085 -0.7866 0.4683 15590TIP3 H211876 9.936 10.315 10.536 -0.5726 1.2915 0.1787 15591TIP3 OH211877 0.441 4.023 1.035 0.3914 0.9910 0.7470 15591TIP3 H111878 0.491 4.094 1.076 1.1463 0.0488 1.4948 15591TIP3 H211879 0.507 3.970 0.990 -0.1497 0.7026 0.2764 15592TIP3 OH211880 3.024 7.358 0.330 0.2251 0.9512 -0.1021 15592TIP3 H111881 3.093 7.376 0.267 0.5185 1.1136 0.2653 15592TIP3 H211882 2.968 7.294 0.286 0.6595 0.7467 -0.3657 15593TIP3 OH211883 1.581 0.422 1.342 0.0345 -0.1194 -0.1510 15593TIP3 H111884 1.630 0.466 1.272 0.8444 -1.7242 -0.6466 15593TIP3 H211885 1.595 0.477 1.419 1.2251 0.3567 -0.6777 15594TIP3 OH211886 4.380 4.126 2.930 0.3324 -0.3499 -0.0574 15594TIP3 H111887 4.470 4.140 2.903 0.6639 -0.8559 0.7473 15594TIP3 H211888 4.347 4.214 2.951 0.9760 -0.2696 0.6576 15595TIP3 OH211889 2.745 3.291 4.885 -0.6601 -0.4156 0.2820 15595TIP3 H111890 2.761 3.384 4.898 -3.4686 0.3245 -0.9261 15595TIP3 H211891 2.717 3.259 4.970 3.5388 -1.0981 1.6610 15596TIP3 OH211892 0.731 1.531 12.913 0.2311 -0.1937 -0.1524 15596TIP3 H111893 0.811 1.522 12.965 -0.3009 -0.2722 0.6661 15596TIP3 H211894 0.660 1.523 12.976 -0.4196 1.3280 -0.6307 15597TIP3 OH211895 4.428 8.548 10.486 0.2317 0.2140 0.5250 15597TIP3 H111896 4.362 8.617 10.480 0.1045 0.0559 0.0916 15597TIP3 H211897 4.478 8.555 10.405 0.3990 -0.0223 0.6070 15598TIP3 OH211898 4.889 0.538 2.797 0.1814 -0.8716 -1.0755 15598TIP3 H111899 4.982 0.536 2.773 0.2892 -1.5005 -0.6519 15598TIP3 H211900 4.890 0.548 2.893 -0.1406 -2.3294 -0.8975 15599TIP3 OH211901 6.342 7.339 4.495 0.4785 0.0646 0.6137 15599TIP3 H111902 6.391 7.336 4.577 -0.3862 1.5333 1.2309 15599TIP3 H211903 6.395 7.290 4.433 1.9458 0.2740 1.6594 15600TIP3 OH211904 1.626 5.981 10.780 -0.1320 0.4893 -0.2773 15600TIP3 H111905 1.544 5.975 10.828 0.1716 1.3084 0.3733 15600TIP3 H211906 1.666 5.894 10.790 -0.6895 0.2393 -0.1853 15601TIP3 OH211907 0.024 5.984 4.585 0.1373 0.3438 0.4263 15601TIP3 H111908 0.021 6.059 4.525 0.1651 -0.0576 -0.0860 15601TIP3 H211909 0.114 5.985 4.619 0.9385 -0.8586 -1.4407 15602TIP3 OH211910 4.430 2.061 1.975 -0.0458 -0.1368 -0.1427 15602TIP3 H111911 4.335 2.047 1.979 -0.0621 -0.1456 -0.4982 15602TIP3 H211912 4.456 2.076 2.066 -0.7094 1.9826 -0.2479 15603TIP3 OH211913 10.656 10.517 12.691 0.2042 0.2079 -0.0515 15603TIP3 H111914 10.678 10.457 12.620 -0.7541 0.0005 -0.1859 15603TIP3 H211915 10.739 10.556 12.716 0.6212 -0.0702 -0.9679 15604TIP3 OH211916 4.296 4.280 3.319 -0.0604 -0.9034 0.4825 15604TIP3 H111917 4.237 4.321 3.257 1.4848 -0.1612 -0.5650 15604TIP3 H211918 4.379 4.271 3.271 0.7991 -1.5134 2.0077 15605TIP3 OH211919 0.903 10.803 10.970 -0.3710 -0.3157 -0.5780 15605TIP3 H111920 0.932 10.838 11.055 -1.7283 -1.6006 0.4839 15605TIP3 H211921 0.909 10.878 10.910 0.3983 0.7017 0.7025 15606TIP3 OH211922 7.264 0.410 4.241 -0.5061 -0.3682 -0.3777 15606TIP3 H111923 7.304 0.439 4.159 -0.6522 -0.1739 -0.3802 15606TIP3 H211924 7.319 0.337 4.270 -0.2440 -0.2038 -0.4604 15607TIP3 OH211925 4.582 11.199 11.980 0.0935 -0.4409 0.1219 15607TIP3 H111926 4.544 11.240 11.903 0.7258 1.7882 0.9069 15607TIP3 H211927 4.506 11.172 12.032 -0.3644 -0.0849 -0.3474 15608TIP3 OH211928 5.122 3.148 0.378 0.3862 0.0969 -0.1931 15608TIP3 H111929 5.194 3.194 0.333 1.1595 -0.9259 -0.0269 15608TIP3 H211930 5.123 3.060 0.340 -1.8887 0.5445 -1.4217 15609TIP3 OH211931 10.109 8.018 14.097 0.5637 -0.7955 -0.7824 15609TIP3 H111932 10.135 7.992 14.008 0.3088 -1.4401 -0.6802 15609TIP3 H211933 10.067 7.939 14.133 -0.0970 -0.2749 -0.3879 15610TIP3 OH211934 11.757 3.020 8.645 -0.0968 -0.4527 -0.3979 15610TIP3 H111935 11.744 2.933 8.683 -0.0917 -0.3166 -0.0757 15610TIP3 H211936 11.696 3.077 8.693 -0.6303 -0.4113 -1.1095 15611TIP3 OH211937 6.263 4.272 3.612 -0.5473 0.1451 -0.6055 15611TIP3 H111938 6.281 4.186 3.651 -2.9844 -0.9951 -1.7373 15611TIP3 H211939 6.348 4.304 3.582 0.6506 -1.1398 1.2205 15612TIP3 OH211940 1.432 4.270 0.963 0.4243 0.5849 0.5633 15612TIP3 H111941 1.518 4.303 0.938 1.1012 -1.5039 0.0175 15612TIP3 H211942 1.446 4.226 1.047 0.0990 -0.5570 0.0363 15613TIP3 OH211943 2.526 9.943 2.787 0.3400 -0.3519 -0.2296 15613TIP3 H111944 2.504 9.918 2.876 1.2108 -1.2218 -0.2363 15613TIP3 H211945 2.618 9.919 2.778 0.3239 -0.0608 -1.2874 15614TIP3 OH211946 1.143 1.138 2.016 0.1127 0.3403 0.0140 15614TIP3 H111947 1.228 1.108 2.049 0.4715 -1.4172 -2.2353 15614TIP3 H211948 1.162 1.175 1.930 -1.4039 -0.4500 -0.7098 15615TIP3 OH211949 7.002 10.568 9.664 -0.3815 -0.3387 0.2728 15615TIP3 H111950 7.008 10.492 9.606 -0.8246 0.4877 -0.9010 15615TIP3 H211951 6.908 10.588 9.668 -0.3217 -0.1634 0.9876 15616TIP3 OH211952 0.490 7.090 12.638 -0.8580 0.7910 -0.2931 15616TIP3 H111953 0.505 7.041 12.557 0.8344 -1.6568 1.3360 15616TIP3 H211954 0.397 7.078 12.657 -1.0506 0.5452 -1.3284 15617TIP3 OH211955 1.880 4.968 10.514 0.3405 0.1939 -0.3343 15617TIP3 H111956 1.836 5.053 10.505 -0.2767 -0.3192 -3.4455 15617TIP3 H211957 1.954 4.973 10.454 0.4938 -1.3273 -0.3050 15618TIP3 OH211958 4.901 3.020 3.343 -0.3443 -0.3348 0.0381 15618TIP3 H111959 4.929 2.943 3.294 -2.1651 -1.3894 0.5519 15618TIP3 H211960 4.950 3.015 3.425 1.2342 0.3476 -0.8237 15619TIP3 OH211961 11.324 7.146 9.365 0.5309 0.3964 -0.3526 15619TIP3 H111962 11.288 7.205 9.299 0.6008 0.2158 -0.5557 15619TIP3 H211963 11.386 7.091 9.316 -0.6173 -0.8455 -0.4780 15620TIP3 OH211964 1.898 8.816 4.185 -0.2671 -0.2092 -0.4390 15620TIP3 H111965 1.847 8.855 4.113 -0.9203 0.1182 0.1842 15620TIP3 H211966 1.838 8.753 4.225 -0.2744 0.3310 0.4350 15621TIP3 OH211967 4.287 5.431 12.685 -0.7579 0.0337 0.5119 15621TIP3 H111968 4.286 5.526 12.696 0.2791 0.1056 0.1264 15621TIP3 H211969 4.380 5.410 12.674 -0.9199 -1.1074 1.2476 15622TIP3 OH211970 4.325 3.389 12.620 0.2487 0.0215 -0.2239 15622TIP3 H111971 4.281 3.448 12.681 1.4271 1.3274 -0.5907 15622TIP3 H211972 4.368 3.447 12.557 -0.5224 -1.2648 -2.0326 15623TIP3 OH211973 8.345 2.569 10.599 0.0532 -0.2252 0.4648 15623TIP3 H111974 8.354 2.498 10.536 0.1473 -0.6832 0.9873 15623TIP3 H211975 8.419 2.557 10.659 -0.0704 0.1666 0.7000 15624TIP3 OH211976 0.125 7.509 12.088 -0.2306 0.2479 0.4244 15624TIP3 H111977 0.162 7.445 12.027 -0.0545 1.1503 -0.4376 15624TIP3 H211978 0.075 7.569 12.033 -0.0053 1.1339 1.1574 15625TIP3 OH211979 7.391 2.192 10.902 -0.8275 -0.0067 0.1954 15625TIP3 H111980 7.458 2.261 10.895 -0.3712 -0.4585 0.0339 15625TIP3 H211981 7.395 2.165 10.993 -0.2806 -0.5272 0.0252 15626TIP3 OH211982 4.906 8.714 9.539 -0.0515 -0.0658 -0.6128 15626TIP3 H111983 4.896 8.620 9.524 -0.8527 -0.4249 1.6452 15626TIP3 H211984 4.962 8.720 9.616 -1.1045 1.2187 0.1065 15627TIP3 OH211985 5.039 5.425 8.838 0.4237 -0.0588 0.6829 15627TIP3 H111986 5.054 5.514 8.808 1.2968 0.4868 2.6058 15627TIP3 H211987 4.945 5.410 8.825 0.3378 1.0052 0.0151 15628TIP3 OH211988 12.103 4.341 13.230 0.0470 -0.1618 0.0047 15628TIP3 H111989 12.053 4.304 13.303 -0.9845 -1.9489 -1.5006 15628TIP3 H211990 12.052 4.317 13.152 0.9624 1.8877 -1.3147 15629TIP3 OH211991 5.789 1.527 13.409 0.1792 -0.0495 0.0874 15629TIP3 H111992 5.830 1.441 13.416 -1.4266 -0.9576 -1.1432 15629TIP3 H211993 5.739 1.538 13.490 -2.0385 -1.6436 -0.9797 15630TIP3 OH211994 2.568 3.081 2.239 0.2464 0.1688 0.1788 15630TIP3 H111995 2.476 3.101 2.222 0.4462 -0.5142 -2.0072 15630TIP3 H211996 2.617 3.151 2.195 0.7820 -0.7181 -0.6885 15631TIP3 OH211997 5.413 0.630 13.108 0.5526 -0.7328 0.4721 15631TIP3 H111998 5.344 0.658 13.168 -0.5903 -1.0531 -0.6579 15631TIP3 H211999 5.384 0.546 13.074 -0.0601 0.4714 -2.3111 15632TIP3 OH212000 11.671 6.530 0.501 -0.2640 0.4319 0.0636 15632TIP3 H112001 11.620 6.474 0.442 -1.2237 0.7385 0.5776 15632TIP3 H212002 11.757 6.488 0.506 -0.1690 0.3713 -1.4994 15633TIP3 OH212003 11.870 5.452 0.475 0.2572 -0.2920 -0.0376 15633TIP3 H112004 11.917 5.417 0.399 1.8552 -1.6463 1.4700 15633TIP3 H212005 11.894 5.544 0.478 1.5615 -0.6025 -0.2407 15634TIP3 OH212006 2.948 8.480 13.933 0.7017 0.5622 0.0106 15634TIP3 H112007 2.980 8.566 13.960 -0.5498 0.4954 1.9076 15634TIP3 H212008 2.902 8.496 13.851 1.5664 1.4498 -0.3305 15635TIP3 OH212009 12.104 9.177 10.583 0.2071 0.0823 -0.2525 15635TIP3 H112010 12.035 9.117 10.610 0.4424 -0.6709 -1.2698 15635TIP3 H212011 12.109 9.166 10.488 -1.7847 3.8483 -1.0046 15636TIP3 OH212012 9.444 3.295 11.437 -0.2848 0.3540 -0.0774 15636TIP3 H112013 9.512 3.234 11.408 -0.1946 -0.6935 2.0687 15636TIP3 H212014 9.447 3.290 11.533 -2.1070 1.7441 0.1188 15637TIP3 OH212015 4.608 8.433 4.046 -0.5782 -0.4077 0.2225 15637TIP3 H112016 4.617 8.359 4.107 0.5023 1.0491 1.9120 15637TIP3 H212017 4.697 8.453 4.018 -0.9340 -0.1761 -0.7878 15638TIP3 OH212018 11.029 10.854 10.519 0.2234 0.0115 0.2616 15638TIP3 H112019 11.099 10.911 10.551 -0.0936 -0.1432 1.2367 15638TIP3 H212020 10.948 10.899 10.542 -0.0168 -0.3059 0.0585 15639TIP3 OH212021 0.774 12.240 2.673 0.2542 0.1517 0.6774 15639TIP3 H112022 0.807 0.009 2.589 -0.4790 -0.6376 0.0943 15639TIP3 H212023 0.708 0.044 2.698 0.2194 0.1952 0.4704 15640TIP3 OH212024 0.807 6.237 4.939 0.0532 0.6995 -0.2421 15640TIP3 H112025 0.727 6.237 4.991 0.2967 -3.6014 0.4933 15640TIP3 H212026 0.875 6.268 4.998 -0.5270 0.9878 0.2786 15641TIP3 OH212027 11.190 4.856 9.260 -0.1922 -0.2108 -0.3142 15641TIP3 H112028 11.188 4.923 9.192 -0.2036 0.0721 -0.0350 15641TIP3 H212029 11.119 4.880 9.319 0.9300 0.5446 0.7580 15642TIP3 OH212030 10.031 6.473 1.293 -0.0079 -0.2890 -0.0904 15642TIP3 H112031 9.989 6.412 1.353 -1.3526 -0.6776 -1.3620 15642TIP3 H212032 9.963 6.538 1.272 0.7011 0.3414 -0.5085 15643TIP3 OH212033 1.845 12.125 5.559 0.1388 0.0336 -0.5307 15643TIP3 H112034 1.765 12.096 5.515 -0.7217 -0.0615 1.0205 15643TIP3 H212035 1.913 12.066 5.526 -0.7251 -0.8563 -0.7668 15644TIP3 OH212036 9.509 2.148 5.442 0.0427 0.3621 -0.6803 15644TIP3 H112037 9.435 2.209 5.449 -1.2600 -1.1329 -0.8194 15644TIP3 H212038 9.499 2.108 5.356 0.1656 -0.8864 -0.1336 15645TIP3 OH212039 12.080 9.685 9.606 0.2375 -0.1151 -0.3477 15645TIP3 H112040 12.163 9.668 9.651 0.3317 -0.3129 -0.5954 15645TIP3 H212041 12.105 9.702 9.515 0.0229 0.0338 -0.3791 15646TIP3 OH212042 5.810 12.225 9.874 0.2538 -0.3405 -0.0686 15646TIP3 H112043 5.843 12.136 9.861 0.0688 -0.8276 2.3576 15646TIP3 H212044 5.773 12.224 9.962 -0.6660 1.8853 -0.3709 15647TIP3 OH212045 1.118 10.469 3.307 -0.3991 -0.3932 -1.0297 15647TIP3 H112046 1.045 10.528 3.288 -0.3083 0.4491 1.0176 15647TIP3 H212047 1.196 10.525 3.303 -0.1977 -0.5933 -0.1463 15648TIP3 OH212048 8.433 0.651 12.817 -0.5396 -0.0658 -1.0650 15648TIP3 H112049 8.378 0.616 12.887 1.0866 -1.4182 -0.3857 15648TIP3 H212050 8.427 0.588 12.746 1.0818 -0.9358 -0.4864 15649TIP3 OH212051 9.072 0.837 4.217 -0.0806 -0.4089 -0.0054 15649TIP3 H112052 9.107 0.781 4.286 0.8300 0.5222 0.3100 15649TIP3 H212053 9.071 0.924 4.256 -1.1009 -0.1234 -0.6235 15650TIP3 OH212054 5.928 10.228 1.018 -0.7327 0.2753 -0.4844 15650TIP3 H112055 5.842 10.269 1.008 -1.1063 -0.4514 -0.3286 15650TIP3 H212056 5.911 10.135 1.007 -0.1408 0.0298 0.5950 15651TIP3 OH212057 12.025 0.521 2.384 -0.4203 0.2549 -0.4840 15651TIP3 H112058 12.009 0.438 2.430 0.7040 0.1977 -0.1540 15651TIP3 H212059 12.080 0.571 2.445 0.7036 0.3695 -1.5592 15652TIP3 OH212060 9.352 1.348 0.119 -0.4407 0.0801 0.1223 15652TIP3 H112061 9.289 1.417 0.097 -0.6109 -0.0458 0.2129 15652TIP3 H212062 9.338 1.332 0.213 1.8110 2.1942 0.9315 15653TIP3 OH212063 3.321 4.746 12.038 -0.1210 0.0465 0.2633 15653TIP3 H112064 3.255 4.719 12.102 -1.0397 0.3272 -0.5443 15653TIP3 H212065 3.403 4.712 12.072 -0.6351 -0.0379 1.4558 15654TIP3 OH212066 5.812 2.376 1.610 -0.2676 -0.2834 -0.2694 15654TIP3 H112067 5.770 2.326 1.680 -0.3472 0.6214 0.3455 15654TIP3 H212068 5.784 2.466 1.625 0.7316 0.1185 -0.7258 15655TIP3 OH212069 8.270 11.457 5.095 0.2463 -0.1306 0.2139 15655TIP3 H112070 8.307 11.481 5.180 0.1241 0.2119 0.1729 15655TIP3 H212071 8.299 11.367 5.080 0.3815 -0.1430 0.5549 15656TIP3 OH212072 7.022 12.206 14.173 0.6905 0.6357 -0.4148 15656TIP3 H112073 7.010 12.145 14.101 -0.6424 0.3297 0.0371 15656TIP3 H212074 7.075 12.159 0.004 -1.2399 -0.5176 0.4197 15657TIP3 OH212075 9.402 10.530 12.343 0.5620 0.0846 0.0142 15657TIP3 H112076 9.479 10.576 12.309 0.0379 2.8184 2.2054 15657TIP3 H212077 9.435 10.443 12.367 3.5128 1.6541 2.4308 15658TIP3 OH212078 5.372 2.398 2.046 -0.5877 -0.2885 0.3655 15658TIP3 H112079 5.351 2.326 2.105 -1.1780 -0.9651 -0.6394 15658TIP3 H212080 5.311 2.387 1.973 1.0668 -0.3321 -1.0529 15659TIP3 OH212081 1.034 10.204 2.050 -0.0616 0.8152 0.4054 15659TIP3 H112082 1.071 10.274 1.997 -0.7153 0.6391 -0.3051 15659TIP3 H212083 1.096 10.193 2.123 -0.3339 2.6261 0.9441 15660TIP3 OH212084 6.225 2.469 2.240 0.1538 -0.3936 -0.3369 15660TIP3 H112085 6.317 2.485 2.218 -0.1703 -0.5923 -1.9295 15660TIP3 H212086 6.220 2.374 2.256 0.8788 0.0201 3.2813 15661TIP3 OH212087 10.129 10.010 13.620 -0.1101 0.1737 1.0008 15661TIP3 H112088 10.053 10.018 13.678 -1.5066 0.5851 -0.7770 15661TIP3 H212089 10.126 10.090 13.566 0.0457 -1.0027 -0.8245 15662TIP3 OH212090 6.068 4.003 8.636 0.1026 0.1893 0.1881 15662TIP3 H112091 6.108 4.077 8.680 -0.3244 -0.0397 0.9754 15662TIP3 H212092 6.010 3.964 8.701 -1.9083 0.8903 -1.1074 15663TIP3 OH212093 2.445 1.969 1.184 0.9739 0.2078 -0.0143 15663TIP3 H112094 2.438 1.875 1.201 0.2876 0.5058 1.5311 15663TIP3 H212095 2.526 1.978 1.134 1.3956 -1.1377 0.3762 15664TIP3 OH212096 11.221 2.729 11.399 -0.7026 0.7928 0.1774 15664TIP3 H112097 11.227 2.823 11.415 0.4020 1.0126 -1.3276 15664TIP3 H212098 11.127 2.712 11.390 -0.9104 1.7605 0.3994 15665TIP3 OH212099 8.417 0.198 11.096 0.1209 -0.2230 0.8896 15665TIP3 H112100 8.387 0.235 11.180 0.4866 -0.2191 1.0175 15665TIP3 H212101 8.445 0.109 11.118 -0.2394 -0.3925 0.6810 15666TIP3 OH212102 5.294 3.730 11.126 -0.0006 -0.4001 -0.0049 15666TIP3 H112103 5.381 3.762 11.102 0.0341 0.7883 1.5855 15666TIP3 H212104 5.303 3.701 11.217 -1.3999 0.3038 0.3757 15667TIP3 OH212105 8.642 8.404 3.987 -0.4809 0.2940 -0.2421 15667TIP3 H112106 8.627 8.363 3.902 -1.0036 0.0169 -0.0175 15667TIP3 H212107 8.627 8.498 3.971 -2.1511 0.0740 -0.1094 15668TIP3 OH212108 10.511 3.172 11.739 -0.1635 -0.0467 0.1746 15668TIP3 H112109 10.464 3.163 11.656 1.7243 -0.4190 -0.9348 15668TIP3 H212110 10.537 3.083 11.762 -1.3033 -0.0409 1.6023 15669TIP3 OH212111 8.702 7.868 9.790 0.8652 -0.7765 -0.1571 15669TIP3 H112112 8.697 7.800 9.857 0.5773 -0.2442 0.3595 15669TIP3 H212113 8.612 7.884 9.764 0.8959 -0.2844 0.0301 15670TIP3 OH212114 10.091 5.734 12.905 -0.0617 -0.2800 -0.2616 15670TIP3 H112115 10.182 5.755 12.884 0.0086 -0.4365 -0.1100 15670TIP3 H212116 10.096 5.672 12.978 -0.3340 0.9565 0.8359 15671TIP3 OH212117 7.768 1.861 13.811 -0.2107 0.1298 0.2870 15671TIP3 H112118 7.850 1.898 13.843 -0.3013 1.0344 -0.4889 15671TIP3 H212119 7.794 1.800 13.743 -0.1886 0.8211 -0.3424 15672TIP3 OH212120 6.518 9.497 0.317 0.3419 -0.1544 0.6291 15672TIP3 H112121 6.489 9.586 0.298 -0.5040 -0.0676 2.1800 15672TIP3 H212122 6.608 9.493 0.282 0.0005 0.9211 -0.4546 15673TIP3 OH212123 7.912 9.180 3.934 -0.4484 0.0700 0.2023 15673TIP3 H112124 7.855 9.152 3.863 -1.3670 2.1487 0.0441 15673TIP3 H212125 7.864 9.160 4.014 0.7293 -2.5830 0.3437 15674TIP3 OH212126 1.679 11.890 3.922 0.2049 -0.4532 1.1756 15674TIP3 H112127 1.718 11.964 3.875 -0.5005 -0.7893 0.0206 15674TIP3 H212128 1.730 11.814 3.895 0.5356 -0.4907 1.8806 15675TIP3 OH212129 7.822 2.913 11.373 0.1039 -0.2440 0.6150 15675TIP3 H112130 7.832 2.886 11.281 -1.1760 0.6683 0.1868 15675TIP3 H212131 7.735 2.953 11.377 0.2679 0.0076 2.1679 15676TIP3 OH212132 0.068 2.737 12.475 -0.4485 0.0474 -0.6453 15676TIP3 H112133 0.064 2.743 12.379 -1.4654 0.7555 -0.5752 15676TIP3 H212134 0.135 2.670 12.492 -2.7614 -2.8365 -1.9290 15677TIP3 OH212135 8.033 1.416 13.896 -0.2284 -0.2935 -0.1484 15677TIP3 H112136 8.079 1.381 13.820 2.1739 0.5099 0.8257 15677TIP3 H212137 8.018 1.341 13.952 -3.3283 -1.1685 -1.8873 15678TIP3 OH212138 10.313 5.478 13.463 0.0362 0.3662 -0.2380 15678TIP3 H112139 10.400 5.440 13.447 0.2579 -0.2360 2.1057 15678TIP3 H212140 10.330 5.559 13.512 -0.6921 0.7040 -0.5246 15679TIP3 OH212141 7.361 6.899 1.278 -0.1896 0.0982 -0.7603 15679TIP3 H112142 7.368 6.895 1.374 2.1233 -3.4635 -0.9059 15679TIP3 H212143 7.283 6.847 1.258 -0.0588 -0.0584 -0.8595 15680TIP3 OH212144 2.932 2.391 2.706 0.1686 0.4737 -0.0270 15680TIP3 H112145 2.995 2.361 2.771 0.9336 0.8260 -0.5816 15680TIP3 H212146 2.948 2.485 2.699 0.5811 0.3361 -1.2069 15681TIP3 OH212147 11.687 0.066 12.337 -0.9656 -0.2317 0.2505 15681TIP3 H112148 11.620 0.004 12.365 -1.6889 0.1768 -0.5055 15681TIP3 H212149 11.763 0.048 12.392 -1.8681 -0.3721 1.4674 15682TIP3 OH212150 3.898 3.747 3.208 -0.2004 0.0021 -0.7673 15682TIP3 H112151 3.849 3.799 3.145 -0.0301 0.4601 -0.5279 15682TIP3 H212152 3.989 3.755 3.179 -0.2124 -0.4659 -0.9428 15683TIP3 OH212153 1.920 0.796 11.726 0.1670 -0.6051 -0.3654 15683TIP3 H112154 1.888 0.886 11.727 0.7313 -0.3744 -1.4543 15683TIP3 H212155 1.858 0.749 11.669 0.8857 -0.4980 -1.2451 15684TIP3 OH212156 5.209 10.612 4.094 0.0457 0.3439 -0.7387 15684TIP3 H112157 5.209 10.562 4.176 -0.0331 1.2400 -0.1804 15684TIP3 H212158 5.165 10.556 4.031 1.6321 -1.1093 -0.6325 15685TIP3 OH212159 11.865 2.911 10.167 -0.2385 0.2812 -0.8642 15685TIP3 H112160 11.855 2.844 10.236 1.7040 0.9429 0.1303 15685TIP3 H212161 11.817 2.875 10.093 -1.8034 -0.8102 0.5838 15686TIP3 OH212162 4.805 0.370 8.959 -0.7177 -0.0592 0.5455 15686TIP3 H112163 4.753 0.428 8.903 -0.1170 -0.1849 -0.1628 15686TIP3 H212164 4.816 0.291 8.906 0.4631 0.0890 0.5484 15687TIP3 OH212165 3.845 1.009 1.936 -0.2911 0.4382 0.0274 15687TIP3 H112166 3.778 0.941 1.936 -0.7645 0.8850 1.0889 15687TIP3 H212167 3.902 0.986 2.010 -1.6049 2.2544 1.6929 15688TIP3 OH212168 9.754 5.980 14.176 0.2793 -0.2428 0.0557 15688TIP3 H112169 9.777 6.044 14.109 3.4702 1.1336 2.1679 15688TIP3 H212170 9.685 6.022 14.227 0.6015 0.4531 -0.0706 15689TIP3 OH212171 1.057 5.400 3.299 -0.0903 -0.1361 0.6010 15689TIP3 H112172 1.024 5.490 3.296 0.2168 0.0962 2.5933 15689TIP3 H212173 1.152 5.409 3.301 0.0283 -0.6278 -1.0979 15690TIP3 OH212174 7.183 11.547 0.225 -0.4058 0.1286 -0.3827 15690TIP3 H112175 7.190 11.522 0.316 -0.2974 2.0091 0.1768 15690TIP3 H212176 7.127 11.625 0.226 -1.1081 -0.3183 -2.0127 15691TIP3 OH212177 7.781 7.732 14.079 0.3874 -0.1583 -0.2772 15691TIP3 H112178 7.760 7.673 14.151 1.5802 0.3587 0.5293 15691TIP3 H212179 7.731 7.811 14.096 2.0317 0.6663 1.0503 15692TIP3 OH212180 7.745 9.890 9.651 -0.3686 -0.1014 -0.8238 15692TIP3 H112181 7.818 9.898 9.590 -0.6997 1.2081 -1.0756 15692TIP3 H212182 7.778 9.926 9.733 0.6022 -3.2338 0.3368 15693TIP3 OH212183 0.137 6.597 5.294 -0.4518 -0.3580 -0.0781 15693TIP3 H112184 0.212 6.558 5.339 1.2223 -0.1434 -2.5290 15693TIP3 H212185 0.138 6.689 5.321 0.2216 -0.3376 -0.1587 15694TIP3 OH212186 6.120 1.629 1.181 0.5213 0.1718 -0.2559 15694TIP3 H112187 6.077 1.549 1.213 -0.5252 1.6591 2.3850 15694TIP3 H212188 6.062 1.661 1.112 0.9838 -1.3343 -1.3916 15695TIP3 OH212189 4.212 7.415 9.805 -0.2391 0.1999 -0.9472 15695TIP3 H112190 4.147 7.356 9.845 -0.2877 -0.5753 -2.1082 15695TIP3 H212191 4.280 7.425 9.871 -0.2588 -1.1403 -0.6932 15696TIP3 OH212192 4.408 10.917 11.265 -0.7100 0.3092 -0.8675 15696TIP3 H112193 4.386 10.921 11.358 0.3596 3.3353 -0.6292 15696TIP3 H212194 4.450 10.832 11.253 -2.6444 -0.9803 0.9414 15697TIP3 OH212195 3.031 4.037 1.197 0.4898 0.3894 -0.9007 15697TIP3 H112196 2.976 4.078 1.130 0.4481 -0.2871 -1.2880 15697TIP3 H212197 3.119 4.071 1.180 0.0658 2.3263 0.3815 15698TIP3 OH212198 8.559 10.942 11.591 -0.3502 0.7465 -0.3041 15698TIP3 H112199 8.635 10.893 11.625 -1.2902 0.0421 0.8690 15698TIP3 H212200 8.575 11.032 11.619 0.4849 0.7848 -0.8597 15699TIP3 OH212201 8.027 4.810 10.522 0.0072 -0.4842 0.5861 15699TIP3 H112202 8.068 4.739 10.572 0.1990 -1.2529 -0.6134 15699TIP3 H212203 8.066 4.804 10.435 0.3267 1.3783 0.5641 15700TIP3 OH212204 2.471 6.215 13.076 0.0972 -0.1564 0.2223 15700TIP3 H112205 2.541 6.153 13.099 1.3331 1.4425 0.9155 15700TIP3 H212206 2.392 6.161 13.072 1.4802 -2.2537 -1.6868 15701TIP3 OH212207 11.055 8.315 14.148 -0.3612 0.1500 -0.4383 15701TIP3 H112208 11.087 8.240 14.198 -0.8718 -1.0070 -1.7568 15701TIP3 H212209 11.055 8.284 14.057 -1.6857 1.3619 -0.8873 15702TIP3 OH212210 3.734 6.764 9.984 0.4712 -0.6141 -0.2270 15702TIP3 H112211 3.679 6.687 10.001 -0.0694 -0.0203 0.7849 15702TIP3 H212212 3.817 6.743 10.026 0.7251 -1.1204 -0.9574 15703TIP3 OH212213 11.718 4.649 2.821 0.1495 0.3126 0.4601 15703TIP3 H112214 11.635 4.611 2.852 0.5183 -0.1260 0.9327 15703TIP3 H212215 11.708 4.743 2.833 -1.0575 0.4803 -1.3798 15704TIP3 OH212216 11.486 2.702 10.099 -0.0313 -0.1279 -0.0609 15704TIP3 H112217 11.431 2.745 10.165 0.4089 -0.8607 0.7949 15704TIP3 H212218 11.452 2.735 10.015 -0.5036 0.9225 0.5224 15705TIP3 OH212219 11.498 5.915 12.506 -0.4740 0.0348 -0.6805 15705TIP3 H112220 11.469 5.948 12.591 -1.1273 -0.7065 -0.6000 15705TIP3 H212221 11.586 5.950 12.495 -0.0143 -0.6233 0.7369 15706TIP3 OH212222 8.076 1.226 14.088 0.6875 0.4507 -0.7215 15706TIP3 H112223 8.168 1.247 14.076 0.5032 0.6278 -1.9584 15706TIP3 H212224 8.070 1.132 14.068 0.6349 0.3740 -0.3639 15707TIP3 OH212225 7.920 10.195 2.423 -0.1738 -0.3402 -0.5699 15707TIP3 H112226 7.936 10.102 2.436 -1.3939 -0.3865 0.8770 15707TIP3 H212227 7.984 10.222 2.356 1.2886 -1.8430 0.1648 15708TIP3 OH212228 8.637 3.257 10.505 0.1837 -0.0825 0.2986 15708TIP3 H112229 8.609 3.323 10.569 1.9817 2.3519 -1.2336 15708TIP3 H212230 8.558 3.236 10.456 -0.2875 1.7126 0.2134 15709TIP3 OH212231 9.266 2.460 3.224 0.3058 -0.1542 -0.4554 15709TIP3 H112232 9.294 2.542 3.182 -0.7928 0.7698 0.5237 15709TIP3 H212233 9.240 2.403 3.152 -2.0231 1.5691 -1.1070 15710TIP3 OH212234 9.680 8.248 8.399 -0.6811 0.3962 -0.2477 15710TIP3 H112235 9.728 8.326 8.428 0.0459 0.3918 -1.3989 15710TIP3 H212236 9.724 8.175 8.443 1.0775 0.2848 -2.0379 15711TIP3 OH212237 8.067 8.881 9.486 -0.0408 0.0956 -0.3119 15711TIP3 H112238 7.985 8.852 9.525 -1.1346 1.5642 -1.3993 15711TIP3 H212239 8.100 8.948 9.547 -1.0874 1.4545 -1.1676 15712TIP3 OH212240 3.274 8.372 0.962 0.1376 0.3433 0.1017 15712TIP3 H112241 3.235 8.387 1.048 -1.2940 -1.6127 -0.1312 15712TIP3 H212242 3.238 8.443 0.908 -1.5101 -0.1903 0.4167 15713TIP3 OH212243 4.389 3.886 10.884 -0.6870 -0.1529 -0.4972 15713TIP3 H112244 4.367 3.853 10.971 0.8663 0.8392 0.3175 15713TIP3 H212245 4.483 3.872 10.876 -0.8856 -0.7553 -2.2792 15714TIP3 OH212246 9.409 8.491 9.294 0.2002 0.0347 0.3671 15714TIP3 H112247 9.368 8.465 9.212 -0.2260 0.7466 0.3453 15714TIP3 H212248 9.373 8.431 9.359 -2.0247 1.5022 0.6116 15715TIP3 OH212249 9.933 10.325 12.240 -0.3003 -0.1427 -0.6692 15715TIP3 H112250 9.982 10.244 12.256 -0.2907 0.0465 0.3369 15715TIP3 H212251 9.956 10.349 12.150 0.3062 -0.8438 -0.7153 15716TIP3 OH212252 4.978 2.248 3.860 -0.1356 -0.5735 0.1707 15716TIP3 H112253 4.885 2.263 3.841 -0.1296 0.8697 1.0910 15716TIP3 H212254 4.978 2.170 3.916 -0.6406 -1.4108 -0.9448 15717TIP3 OH212255 3.585 1.435 5.440 0.1566 0.1427 0.1096 15717TIP3 H112256 3.538 1.426 5.523 -0.8284 -1.2399 -0.5451 15717TIP3 H212257 3.640 1.357 5.436 2.8649 1.8963 1.0074 15718TIP3 OH212258 10.341 8.180 12.357 -0.3846 -0.4986 0.2855 15718TIP3 H112259 10.322 8.134 12.275 1.8067 -1.4204 0.2084 15718TIP3 H212260 10.399 8.120 12.405 1.8217 1.7255 0.5974 15719TIP3 OH212261 1.150 0.182 3.655 0.1490 -0.3176 0.5690 15719TIP3 H112262 1.101 0.256 3.690 -0.7547 -0.4492 -0.3873 15719TIP3 H212263 1.137 0.186 3.560 0.7494 -1.2315 0.4272 15720TIP3 OH212264 0.485 4.055 11.282 -0.5822 0.0489 -0.2788 15720TIP3 H112265 0.465 4.132 11.228 -1.4615 -0.4946 -0.7604 15720TIP3 H212266 0.575 4.068 11.310 -1.0833 1.8833 0.6999 15721TIP3 OH212267 8.427 9.483 13.364 -0.2577 0.3024 0.5481 15721TIP3 H112268 8.332 9.496 13.357 -0.0843 1.8563 0.5936 15721TIP3 H212269 8.446 9.494 13.457 0.0653 0.9577 0.4139 15722TIP3 OH212270 3.013 2.923 13.735 -0.4598 -0.3105 0.1667 15722TIP3 H112271 3.006 2.855 13.668 -0.5593 -0.4367 0.3059 15722TIP3 H212272 2.960 2.996 13.701 -0.2022 -0.2322 -0.0667 15723TIP3 OH212273 5.013 0.615 11.784 0.6968 0.1238 -0.2578 15723TIP3 H112274 5.025 0.559 11.861 0.1828 -0.7307 -0.7870 15723TIP3 H212275 4.918 0.627 11.778 0.6022 -0.9904 -1.5608 15724TIP3 OH212276 5.284 7.383 9.424 0.0185 0.1104 0.4774 15724TIP3 H112277 5.323 7.338 9.348 1.5384 1.1897 0.5724 15724TIP3 H212278 5.191 7.359 9.421 0.4215 -1.4845 -0.5571 15725TIP3 OH212279 11.971 10.945 4.318 0.8495 0.4009 -0.4767 15725TIP3 H112280 11.887 10.909 4.346 0.0557 1.7418 -1.0108 15725TIP3 H212281 12.001 10.886 4.249 0.2313 0.0490 -0.4510 15726TIP3 OH212282 4.240 6.189 12.605 -0.3015 -0.3145 0.7004 15726TIP3 H112283 4.190 6.255 12.652 0.2244 1.5165 -1.1577 15726TIP3 H212284 4.309 6.162 12.667 1.3386 3.1421 0.5918 15727TIP3 OH212285 1.265 8.686 2.231 0.6376 -0.7539 0.1383 15727TIP3 H112286 1.303 8.608 2.190 -0.8083 -2.8654 2.5116 15727TIP3 H212287 1.296 8.683 2.322 -1.0976 0.2563 0.8245 15728TIP3 OH212288 9.138 11.753 3.121 -0.7917 -0.4271 0.5712 15728TIP3 H112289 9.153 11.846 3.137 -0.8204 0.4490 -3.3431 15728TIP3 H212290 9.055 11.733 3.164 -0.9504 1.4320 1.1932 15729TIP3 OH212291 9.608 8.757 2.442 -0.3087 -0.4104 0.0501 15729TIP3 H112292 9.521 8.795 2.452 -0.2572 -0.2721 -0.0253 15729TIP3 H212293 9.666 8.833 2.434 -0.3557 -0.5024 -1.4293 15730TIP3 OH212294 5.796 4.817 11.629 -0.5324 0.6886 -0.2667 15730TIP3 H112295 5.733 4.872 11.582 -0.5744 0.3404 -0.6218 15730TIP3 H212296 5.757 4.730 11.629 -0.1834 0.5294 -0.2328 15731TIP3 OH212297 11.982 10.607 13.675 0.3848 -0.7049 0.8674 15731TIP3 H112298 12.034 10.681 13.647 -1.4271 0.8394 1.3470 15731TIP3 H212299 11.973 10.552 13.597 0.7512 0.2122 0.1707 15732TIP3 OH212300 9.045 9.979 10.345 -0.4566 0.5231 0.1343 15732TIP3 H112301 8.966 9.926 10.349 0.5601 -1.0438 0.3343 15732TIP3 H212302 9.077 9.969 10.256 -1.3737 2.5743 -0.4874 15733TIP3 OH212303 6.305 1.705 12.795 -0.1016 -0.3092 -0.1025 15733TIP3 H112304 6.396 1.690 12.822 -0.1942 -0.2409 0.2560 15733TIP3 H212305 6.261 1.732 12.876 0.0403 1.7939 -0.6815 15734TIP3 OH212306 0.340 0.047 2.043 0.3482 -0.0813 -0.4186 15734TIP3 H112307 0.302 0.125 2.004 -0.5187 1.5714 3.3304 15734TIP3 H212308 0.266 12.258 2.076 1.0131 -1.5264 -1.0228 15735TIP3 OH212309 11.247 8.413 4.641 0.0878 0.2971 0.1199 15735TIP3 H112310 11.287 8.422 4.554 -0.6887 1.4404 -0.1485 15735TIP3 H212311 11.184 8.486 4.646 -1.6590 -1.1700 0.6815 15736TIP3 OH212312 9.473 3.474 13.747 -0.7930 0.3780 0.2890 15736TIP3 H112313 9.498 3.413 13.817 0.2434 -0.0471 -0.4156 15736TIP3 H212314 9.381 3.495 13.764 -2.0338 -3.3938 -0.8785 15737TIP3 OH212315 3.993 9.110 10.748 0.0685 0.1578 0.0793 15737TIP3 H112316 4.050 9.157 10.688 0.1688 0.0718 0.1065 15737TIP3 H212317 3.972 9.028 10.703 1.4294 -0.6350 0.7949 15738TIP3 OH212318 3.941 8.983 2.529 -0.2704 -0.2774 -0.0797 15738TIP3 H112319 3.926 9.041 2.454 -0.8983 -1.9751 -1.3468 15738TIP3 H212320 4.036 8.975 2.534 -0.2210 -0.1155 -0.6696 15739TIP3 OH212321 1.463 9.577 0.203 0.0385 0.5903 -0.2022 15739TIP3 H112322 1.491 9.664 0.234 -0.1132 1.1136 -1.4797 15739TIP3 H212323 1.534 9.548 0.146 0.0645 -0.1130 0.1864 15740TIP3 OH212324 6.943 2.739 12.021 -0.3377 0.0203 -0.4610 15740TIP3 H112325 6.924 2.711 12.110 -2.0105 -0.7627 -1.0214 15740TIP3 H212326 7.037 2.726 12.011 -0.2210 -0.3860 1.0104 15741TIP3 OH212327 9.868 3.922 12.824 -0.5358 0.1452 -0.5178 15741TIP3 H112328 9.858 4.014 12.796 0.5604 0.1578 -0.9323 15741TIP3 H212329 9.785 3.901 12.867 -0.3543 1.7204 0.7184 15742TIP3 OH212330 1.578 6.740 0.333 -0.0506 0.3424 0.1468 15742TIP3 H112331 1.559 6.708 0.421 0.2108 -0.7976 -0.2006 15742TIP3 H212332 1.672 6.723 0.321 -0.1005 0.4197 -0.3844 15743TIP3 OH212333 0.182 4.358 1.184 -0.4912 -0.1472 0.7507 15743TIP3 H112334 0.171 4.443 1.141 1.2301 0.4505 1.4171 15743TIP3 H212335 0.110 4.304 1.150 -1.9050 1.7104 0.6819 15744TIP3 OH212336 2.306 0.117 3.867 -0.4077 -0.6736 -0.0603 15744TIP3 H112337 2.324 0.211 3.861 1.1547 -0.9941 -1.0589 15744TIP3 H212338 2.221 0.106 3.825 -0.6434 0.3050 0.1402 15745TIP3 OH212339 8.940 5.194 1.513 0.2834 0.4554 0.0476 15745TIP3 H112340 8.937 5.286 1.541 0.1263 0.6712 -0.6811 15745TIP3 H212341 8.891 5.192 1.432 -0.7697 -0.5090 0.6833 15746TIP3 OH212342 7.321 8.533 4.274 0.6558 0.1073 0.1002 15746TIP3 H112343 7.299 8.612 4.322 1.8885 -0.5827 1.8938 15746TIP3 H212344 7.399 8.556 4.224 1.3440 -0.1090 1.0555 15747TIP3 OH212345 7.967 10.556 3.702 -0.5794 -0.2584 -1.0033 15747TIP3 H112346 7.932 10.468 3.717 -0.6827 -0.1847 -0.8200 15747TIP3 H212347 8.001 10.583 3.787 2.5580 -1.4866 -1.6929 15748TIP3 OH212348 5.721 4.794 0.990 0.4460 -0.1795 0.1649 15748TIP3 H112349 5.710 4.832 0.903 0.9826 -0.8935 -0.2324 15748TIP3 H212350 5.633 4.791 1.027 0.3419 1.0843 0.0673 15749TIP3 OH212351 3.665 8.206 11.233 0.2939 -0.8440 0.1205 15749TIP3 H112352 3.746 8.257 11.226 0.3930 -1.1585 -1.2927 15749TIP3 H212353 3.654 8.166 11.147 -0.8595 -1.5929 0.5905 15750TIP3 OH212354 9.366 11.449 10.542 -0.5266 -0.8469 0.0347 15750TIP3 H112355 9.361 11.404 10.457 -2.4612 -0.6944 0.0267 15750TIP3 H212356 9.454 11.487 10.543 0.3647 -2.7402 -0.9109 15751TIP3 OH212357 5.931 9.824 10.125 0.1300 0.8419 0.3762 15751TIP3 H112358 5.902 9.803 10.037 2.1715 -1.1789 0.0996 15751TIP3 H212359 5.955 9.740 10.163 0.0354 1.7573 2.6120 15752TIP3 OH212360 10.298 4.301 12.010 -0.1464 0.2950 0.4518 15752TIP3 H112361 10.379 4.255 12.033 0.6613 1.6811 0.4504 15752TIP3 H212362 10.233 4.231 12.002 0.7926 -0.7486 1.5115 15753TIP3 OH212363 6.923 9.892 3.843 -0.0007 0.1759 0.4727 15753TIP3 H112364 6.873 9.886 3.762 1.9553 -0.8495 -0.7285 15753TIP3 H212365 6.950 9.802 3.861 1.3688 0.6884 1.0927 15754TIP3 OH212366 3.048 11.236 2.969 0.0515 -0.2080 0.2297 15754TIP3 H112367 3.112 11.165 2.963 1.6035 1.0682 0.7765 15754TIP3 H212368 3.075 11.298 2.900 -1.5156 -0.3075 -0.5107 15755TIP3 OH212369 5.060 8.121 0.816 0.1309 0.1733 -0.4276 15755TIP3 H112370 5.103 8.175 0.751 1.4400 -1.6524 -1.1841 15755TIP3 H212371 5.106 8.141 0.898 0.3394 0.4837 -0.6182 15756TIP3 OH212372 10.999 12.200 11.454 -0.0598 -0.5003 -0.1116 15756TIP3 H112373 10.982 0.033 11.448 -0.5000 -0.6028 -0.5116 15756TIP3 H212374 11.029 12.176 11.366 0.7234 -0.6053 0.1783 15757TIP3 OH212375 12.211 10.933 12.269 0.0320 0.6700 0.2030 15757TIP3 H112376 12.250 10.884 12.341 0.3258 1.8939 0.9063 15757TIP3 H212377 0.015 10.999 12.247 -0.1686 0.4851 -1.0142 15758TIP3 OH212378 0.293 3.844 2.960 -0.1484 -0.2648 -0.2367 15758TIP3 H112379 0.332 3.758 2.946 -1.3202 -0.8302 -0.1444 15758TIP3 H212380 0.284 3.880 2.871 1.7016 0.4197 -0.1919 15759TIP3 OH212381 5.922 10.649 9.843 -0.2580 0.0287 -0.2141 15759TIP3 H112382 5.955 10.653 9.933 1.4708 -1.2337 -0.7275 15759TIP3 H212383 5.962 10.726 9.801 1.4170 -0.9974 -0.6011 15760TIP3 OH212384 3.965 2.036 3.669 0.1354 -0.2900 0.4391 15760TIP3 H112385 3.906 1.999 3.735 -1.8360 1.7300 -0.0866 15760TIP3 H212386 3.908 2.064 3.598 1.7316 1.7298 -0.1273 15761TIP3 OH212387 9.733 3.110 13.705 -0.0536 -0.3254 -0.1538 15761TIP3 H112388 9.754 3.115 13.798 -0.6761 -0.5772 0.0071 15761TIP3 H212389 9.787 3.038 13.672 1.8170 1.1500 -0.4722 15762TIP3 OH212390 11.514 8.489 12.013 0.3247 0.0189 0.5725 15762TIP3 H112391 11.479 8.411 12.056 2.0160 -0.9608 0.2587 15762TIP3 H212392 11.588 8.457 11.962 -0.4806 1.4229 -1.6330 15763TIP3 OH212393 9.546 2.843 9.715 0.7091 -0.3084 0.0395 15763TIP3 H112394 9.627 2.793 9.723 0.7056 -0.0727 2.0320 15763TIP3 H212395 9.477 2.784 9.745 -0.2420 -1.2071 -3.4657 15764TIP3 OH212396 5.885 5.334 1.569 -0.1560 0.3699 0.2719 15764TIP3 H112397 5.960 5.330 1.629 0.4620 0.6107 -0.4606 15764TIP3 H212398 5.810 5.351 1.626 0.4666 0.9809 0.9411 15765TIP3 OH212399 5.363 8.694 4.736 -0.3000 0.6273 0.8706 15765TIP3 H112400 5.425 8.767 4.735 2.9879 -1.9213 -1.1012 15765TIP3 H212401 5.384 8.645 4.815 -2.3710 1.5279 2.0834 15766TIP3 OH212402 6.763 12.142 12.251 -0.8604 0.0249 -0.1378 15766TIP3 H112403 6.805 12.077 12.307 0.4335 1.6715 0.9039 15766TIP3 H212404 6.825 12.216 12.250 -0.4856 -0.1144 -4.2485 15767TIP3 OH212405 1.172 9.970 13.952 -0.0534 0.1598 0.8795 15767TIP3 H112406 1.152 9.889 13.905 -1.8620 1.2813 -0.4054 15767TIP3 H212407 1.136 9.956 14.040 -0.1549 -0.5017 0.7401 15768TIP3 OH212408 8.860 5.950 10.252 -0.7493 0.6075 0.4439 15768TIP3 H112409 8.893 6.035 10.280 -0.9515 0.4985 1.0088 15768TIP3 H212410 8.896 5.888 10.315 -0.7199 0.2874 0.1168 15769TIP3 OH212411 10.453 2.476 9.814 0.3271 -0.3632 -0.0576 15769TIP3 H112412 10.544 2.504 9.817 0.1641 0.2104 -0.2716 15769TIP3 H212413 10.423 2.481 9.904 0.9798 -2.2195 0.3126 15770TIP3 OH212414 10.944 5.843 9.582 -0.6681 0.8423 0.3365 15770TIP3 H112415 11.020 5.788 9.603 -0.8141 1.1566 1.8459 15770TIP3 H212416 10.869 5.792 9.613 -1.0473 0.7388 -0.7173 15771TIP3 OH212417 3.014 6.974 13.069 -0.5958 -0.2799 0.1448 15771TIP3 H112418 3.045 6.887 13.046 2.4770 1.1002 -1.4798 15771TIP3 H212419 3.004 7.019 12.985 0.6797 1.7732 1.0298 15772TIP3 OH212420 5.575 5.412 3.655 0.2021 0.2686 0.7588 15772TIP3 H112421 5.648 5.451 3.704 0.1238 0.3375 0.8211 15772TIP3 H212422 5.550 5.335 3.706 -0.2453 0.6510 1.1303 15773TIP3 OH212423 3.325 11.495 4.178 -0.4048 0.1821 -0.0413 15773TIP3 H112424 3.238 11.493 4.218 0.0060 -2.6296 0.9603 15773TIP3 H212425 3.373 11.561 4.227 -0.4826 -1.8820 3.0572 15774TIP3 OH212426 2.979 10.014 12.261 0.2654 -0.3795 -0.1188 15774TIP3 H112427 2.891 10.040 12.289 1.1029 0.6310 1.7279 15774TIP3 H212428 2.992 9.928 12.301 0.4659 -0.1099 0.4004 15775TIP3 OH212429 3.665 2.294 9.915 0.2272 -0.4976 0.1556 15775TIP3 H112430 3.651 2.361 9.982 1.3576 -1.2546 1.2068 15775TIP3 H212431 3.578 2.275 9.881 -0.3756 -0.0730 1.4028 15776TIP3 OH212432 0.795 6.522 13.079 -0.2854 -0.0756 0.2482 15776TIP3 H112433 0.741 6.579 13.025 -1.1766 1.4569 2.6052 15776TIP3 H212434 0.858 6.483 13.018 -0.0770 2.8961 -1.5981 15777TIP3 OH212435 0.862 6.623 3.927 0.1481 0.9043 -0.1657 15777TIP3 H112436 0.887 6.645 3.837 -1.7767 -0.4734 -1.1109 15777TIP3 H212437 0.856 6.527 3.927 0.5928 0.8442 1.6032 15778TIP3 OH212438 1.227 5.651 12.518 0.6083 -0.3165 0.1666 15778TIP3 H112439 1.203 5.644 12.610 0.6902 1.5137 0.3561 15778TIP3 H212440 1.322 5.664 12.519 0.7068 -0.9285 -0.2349 15779TIP3 OH212441 5.334 3.709 13.218 -0.5990 1.0017 -0.0388 15779TIP3 H112442 5.262 3.722 13.157 0.0238 1.6924 -0.6466 15779TIP3 H212443 5.296 3.658 13.290 -1.5621 0.9458 -0.5729 15780TIP3 OH212444 0.997 1.225 13.114 0.1839 0.1926 0.2843 15780TIP3 H112445 1.075 1.184 13.150 -0.9498 -0.1868 2.4735 15780TIP3 H212446 1.028 1.275 13.038 2.3106 -0.9569 0.3457 15781TIP3 OH212447 2.098 10.796 2.161 -0.6336 -0.1039 0.6087 15781TIP3 H112448 2.098 10.740 2.239 2.4387 -0.7988 0.2554 15781TIP3 H212449 2.110 10.885 2.196 1.0345 -0.4409 1.0080 15782TIP3 OH212450 5.101 11.742 1.237 0.2150 0.1280 0.7152 15782TIP3 H112451 5.075 11.705 1.321 -2.0566 0.1219 0.0753 15782TIP3 H212452 5.040 11.703 1.174 0.7944 1.4000 -0.6861 15783TIP3 OH212453 7.141 4.045 3.916 -0.5618 0.2385 -0.2037 15783TIP3 H112454 7.127 4.128 3.870 -0.1916 1.3337 1.5628 15783TIP3 H212455 7.233 4.046 3.940 -0.0277 -1.6707 -1.8770 15784TIP3 OH212456 5.615 9.545 3.183 -0.1668 -0.3916 -0.8662 15784TIP3 H112457 5.660 9.598 3.117 -2.2112 0.1492 -1.8941 15784TIP3 H212458 5.683 9.485 3.216 2.0678 2.3185 -0.1447 15785TIP3 OH212459 5.312 10.354 9.585 0.4827 0.0524 -0.3439 15785TIP3 H112460 5.239 10.343 9.524 -1.3007 1.4923 1.3917 15785TIP3 H212461 5.318 10.449 9.597 2.0023 -0.1091 0.3482 15786TIP3 OH212462 10.475 6.540 12.447 0.4994 0.1307 -0.0068 15786TIP3 H112463 10.452 6.449 12.429 0.6717 0.1713 -0.4345 15786TIP3 H212464 10.415 6.566 12.518 -0.8643 0.2641 -1.1690 15787TIP3 OH212465 11.435 6.774 4.336 -0.0794 -0.0218 -0.4724 15787TIP3 H112466 11.510 6.772 4.277 -2.2752 -1.6530 -3.4807 15787TIP3 H212467 11.446 6.697 4.392 1.3570 0.7750 0.3720 15788TIP3 OH212468 1.242 6.256 4.958 -0.1279 -0.1572 0.5990 15788TIP3 H112469 1.204 6.309 5.027 1.1598 1.0828 0.4127 15788TIP3 H212470 1.325 6.224 4.995 0.5869 0.5434 -0.3463 15789TIP3 OH212471 9.024 7.456 2.686 0.3555 -0.3579 -0.1913 15789TIP3 H112472 9.027 7.496 2.773 -0.6887 -0.0426 -0.2865 15789TIP3 H212473 9.096 7.498 2.638 0.1567 0.3771 0.1401 15790TIP3 OH212474 2.833 11.357 1.669 0.2278 -0.2659 0.0757 15790TIP3 H112475 2.780 11.289 1.629 -0.5385 0.9128 -0.9710 15790TIP3 H212476 2.902 11.376 1.605 1.5652 -1.3032 1.1357 15791TIP3 OH212477 1.208 11.149 11.280 -0.4049 -0.9401 -0.2847 15791TIP3 H112478 1.267 11.221 11.260 1.5417 -1.5060 2.6786 15791TIP3 H212479 1.194 11.105 11.196 0.3030 1.4200 -1.7288 15792TIP3 OH212480 11.774 11.725 1.689 0.3309 0.2803 -0.4569 15792TIP3 H112481 11.725 11.798 1.727 -0.1534 -0.1414 -0.2373 15792TIP3 H212482 11.767 11.737 1.595 -0.0618 0.3229 -0.4264 15793TIP3 OH212483 9.924 3.889 13.350 -0.1135 -0.3377 -0.1935 15793TIP3 H112484 9.834 3.857 13.352 -0.5055 0.7386 0.5977 15793TIP3 H212485 9.973 3.828 13.404 -0.8305 0.2987 1.2251 15794TIP3 OH212486 2.681 11.185 0.298 0.2395 0.6550 -0.2324 15794TIP3 H112487 2.597 11.221 0.325 1.2392 2.5571 0.5149 15794TIP3 H212488 2.659 11.099 0.262 -1.5476 -1.2455 4.5083 15795TIP3 OH212489 1.731 10.445 10.275 -0.1727 -0.1251 0.0717 15795TIP3 H112490 1.710 10.375 10.337 1.8629 -0.9571 -0.0668 15795TIP3 H212491 1.657 10.448 10.216 -2.3313 0.8932 2.6316 15796TIP3 OH212492 9.123 11.105 0.955 -0.7146 0.1654 0.0818 15796TIP3 H112493 9.031 11.083 0.968 -0.0850 -1.9514 1.3643 15796TIP3 H212494 9.169 11.056 1.023 1.3043 1.8651 0.0390 15797TIP3 OH212495 4.067 10.208 10.106 0.3366 0.1922 0.6121 15797TIP3 H112496 4.042 10.233 10.195 1.1037 1.5691 0.4835 15797TIP3 H212497 3.993 10.159 10.072 -0.9144 1.5490 1.2662 15798TIP3 OH212498 3.929 2.144 9.669 -0.0752 0.4035 -0.2040 15798TIP3 H112499 3.853 2.114 9.619 -0.9420 -0.6636 1.6605 15798TIP3 H212500 3.906 2.127 9.760 1.1067 3.0641 0.6733 15799TIP3 OH212501 7.476 3.518 5.137 0.0003 -0.0290 -0.2948 15799TIP3 H112502 7.522 3.587 5.089 -0.0960 -1.2516 -2.2401 15799TIP3 H212503 7.388 3.554 5.151 0.2903 0.6893 -0.2816 15800TIP3 OH212504 4.717 7.667 1.780 0.3332 -0.3381 0.1137 15800TIP3 H112505 4.657 7.630 1.844 -1.0642 1.1959 -0.2465 15800TIP3 H212506 4.736 7.755 1.813 -0.0605 0.3132 -1.3425 15801TIP3 OH212507 7.365 5.669 7.370 -0.3093 0.4271 -0.2638 15801TIP3 H112508 7.309 5.712 7.306 -0.1396 1.1852 0.0713 15801TIP3 H212509 7.326 5.692 7.455 -0.7225 -0.8407 -0.1010 15802TIP3 OH212510 0.019 3.729 4.201 -0.2167 -0.0502 0.6893 15802TIP3 H112511 12.238 3.667 4.260 -0.9173 0.7400 1.0270 15802TIP3 H212512 12.255 3.815 4.234 -1.3579 0.4182 -1.2582 15803TIP3 OH212513 11.265 5.089 13.895 -0.0805 -0.4873 0.4376 15803TIP3 H112514 11.236 5.003 13.865 0.6678 0.1798 -2.4649 15803TIP3 H212515 11.199 5.150 13.863 1.6520 0.4537 -1.6411 15804TIP3 OH212516 11.415 3.149 13.274 -0.5386 -0.3860 0.1385 15804TIP3 H112517 11.378 3.236 13.262 0.4590 0.3309 1.9589 15804TIP3 H212518 11.418 3.112 13.186 -3.6612 0.2596 -0.3674 15805TIP3 OH212519 2.611 8.910 3.833 -0.0065 -0.4853 0.2404 15805TIP3 H112520 2.659 8.855 3.772 0.4318 -0.1892 0.3151 15805TIP3 H212521 2.590 8.852 3.906 0.7766 -0.4686 0.4888 15806TIP3 OH212522 5.993 10.561 0.949 0.0899 -0.1065 0.5704 15806TIP3 H112523 5.983 10.656 0.953 -0.6349 -0.1747 0.3895 15806TIP3 H212524 5.948 10.528 1.027 -0.7713 -0.3836 -0.0276 15807TIP3 OH212525 3.402 2.277 4.986 -0.2634 0.6642 -0.2277 15807TIP3 H112526 3.455 2.357 4.991 7.6138 -3.4753 -0.7038 15807TIP3 H212527 3.402 2.243 5.076 -1.7257 0.1309 -0.4006 15808TIP3 OH212528 9.219 7.169 4.298 0.4116 -0.1296 0.4884 15808TIP3 H112529 9.251 7.190 4.385 -1.4534 0.8927 0.9809 15808TIP3 H212530 9.161 7.093 4.311 0.1078 0.0408 0.1686 15809TIP3 OH212531 8.513 9.937 9.691 0.2290 -0.1904 -0.0956 15809TIP3 H112532 8.426 9.978 9.691 0.0216 -0.5888 1.0286 15809TIP3 H212533 8.526 9.909 9.781 1.0111 -1.2325 -0.5098 15810TIP3 OH212534 5.290 2.351 4.524 -0.5734 0.2281 0.0613 15810TIP3 H112535 5.351 2.279 4.541 0.6004 1.3387 0.7543 15810TIP3 H212536 5.232 2.352 4.600 -0.1750 0.4159 0.3662 15811TIP3 OH212537 10.413 7.707 12.147 0.0597 -0.5847 -0.1330 15811TIP3 H112538 10.393 7.719 12.240 -0.2594 0.2319 -0.2951 15811TIP3 H212539 10.329 7.681 12.109 0.2097 -0.9983 -0.1796 15812TIP3 OH212540 9.828 7.697 12.936 0.2107 0.1258 -0.0743 15812TIP3 H112541 9.755 7.755 12.958 0.4155 0.2770 0.2257 15812TIP3 H212542 9.852 7.720 12.847 -0.6065 -0.4602 -0.4560 15813TIP3 OH212543 3.738 2.632 11.003 0.0320 0.2239 -0.3944 15813TIP3 H112544 3.691 2.662 10.925 -0.6098 1.9468 0.6000 15813TIP3 H212545 3.673 2.584 11.053 1.0238 -2.9516 -1.9133 15814TIP3 OH212546 9.438 2.303 1.696 0.1868 0.4928 -0.2288 15814TIP3 H112547 9.416 2.299 1.789 0.7662 -0.3832 -0.1168 15814TIP3 H212548 9.526 2.339 1.693 0.4654 -0.1875 -0.3821 15815TIP3 OH212549 0.817 8.264 10.818 -0.6222 -0.0823 0.1078 15815TIP3 H112550 0.901 8.268 10.773 -0.5914 1.4256 0.2538 15815TIP3 H212551 0.836 8.291 10.908 -1.3223 0.7631 0.0201 15816TIP3 OH212552 0.405 11.615 12.114 0.0173 0.1422 0.1892 15816TIP3 H112553 0.452 11.623 12.197 -0.1898 -0.3885 0.3642 15816TIP3 H212554 0.470 11.585 12.051 -0.1871 -1.1578 0.5605 15817TIP3 OH212555 3.093 0.497 12.392 0.2280 0.0556 0.4321 15817TIP3 H112556 3.073 0.514 12.299 0.6174 -0.5481 0.2340 15817TIP3 H212557 3.184 0.467 12.392 0.5871 1.0765 1.1359 15818TIP3 OH212558 10.073 10.103 1.475 -0.1781 0.1773 1.0868 15818TIP3 H112559 10.073 10.032 1.412 -0.3557 0.6326 0.5642 15818TIP3 H212560 10.138 10.165 1.442 -0.9846 0.8952 0.7911 15819TIP3 OH212561 10.444 0.356 10.327 0.2225 -0.5053 -0.1135 15819TIP3 H112562 10.461 0.266 10.298 -0.2402 -0.3240 -0.9869 15819TIP3 H212563 10.360 0.351 10.372 -0.8047 -0.1875 -1.9015 15820TIP3 OH212564 7.154 8.248 3.925 -0.4542 -0.4956 0.1186 15820TIP3 H112565 7.145 8.154 3.906 0.1802 -0.7988 1.2445 15820TIP3 H212566 7.197 8.251 4.010 1.3874 0.8219 -0.8052 15821TIP3 OH212567 5.185 6.040 3.207 0.0861 0.7501 0.6625 15821TIP3 H112568 5.276 6.057 3.232 0.1962 -0.7277 1.3468 15821TIP3 H212569 5.135 6.060 3.286 -0.0059 0.0730 0.7812 15822TIP3 OH212570 5.188 11.255 3.932 0.0878 0.0560 0.3233 15822TIP3 H112571 5.100 11.289 3.946 0.8556 1.3617 2.5963 15822TIP3 H212572 5.192 11.235 3.839 -1.3167 3.8577 -0.7448 15823TIP3 OH212573 10.741 8.895 4.198 0.5687 -0.4068 -1.3136 15823TIP3 H112574 10.736 8.804 4.172 -0.1677 0.2026 -3.5478 15823TIP3 H212575 10.713 8.944 4.120 -0.2951 1.6748 0.1934 15824TIP3 OH212576 8.612 10.250 8.726 0.5660 0.2770 0.3116 15824TIP3 H112577 8.611 10.177 8.664 2.7448 2.3139 -2.3905 15824TIP3 H212578 8.522 10.282 8.727 -0.2894 -2.0017 1.0874 15825TIP3 OH212579 6.305 12.068 11.222 -0.0086 0.5481 -0.4070 15825TIP3 H112580 6.287 12.012 11.146 -1.5155 -0.5133 0.6888 15825TIP3 H212581 6.295 12.011 11.297 0.2847 1.8677 0.6693 15826TIP3 OH212582 1.054 2.410 2.573 0.5094 -0.2982 -0.3898 15826TIP3 H112583 0.988 2.448 2.515 1.6323 0.8418 -0.9690 15826TIP3 H212584 1.015 2.416 2.660 0.2290 1.2733 -0.5929 15827TIP3 OH212585 3.214 7.113 11.792 -0.3886 0.1578 -0.5680 15827TIP3 H112586 3.289 7.135 11.737 -0.0491 -1.3831 -0.7682 15827TIP3 H212587 3.142 7.100 11.730 -0.8955 1.7476 -0.3694 15828TIP3 OH212588 12.235 5.508 1.860 -0.4706 0.1459 0.1500 15828TIP3 H112589 12.144 5.478 1.855 -0.8016 1.1585 -0.1588 15828TIP3 H212590 0.008 5.497 1.771 -0.0066 -1.0398 0.4524 15829TIP3 OH212591 3.558 6.503 1.332 -0.5723 0.2707 -0.5152 15829TIP3 H112592 3.644 6.460 1.332 0.1209 1.6031 -0.2253 15829TIP3 H212593 3.558 6.557 1.411 -2.6327 -1.4821 0.7729 15830TIP3 OH212594 7.854 5.429 11.575 -0.2501 0.3227 0.0617 15830TIP3 H112595 7.808 5.480 11.508 -4.3869 1.4282 3.3037 15830TIP3 H212596 7.850 5.339 11.542 -0.3320 1.0241 -2.0344 15831TIP3 OH212597 11.898 11.826 4.654 -0.1200 -0.1338 0.1861 15831TIP3 H112598 11.889 11.806 4.747 -0.6334 -0.9130 -0.0129 15831TIP3 H212599 11.810 11.852 4.627 0.7391 3.8367 0.6881 15832TIP3 OH212600 3.532 7.458 9.562 -0.4325 0.6765 -0.3366 15832TIP3 H112601 3.527 7.552 9.545 -0.4536 0.6754 -0.3364 15832TIP3 H212602 3.447 7.436 9.599 0.2505 1.0339 1.5501 15833TIP3 OH212603 3.604 1.020 10.879 -0.0886 -0.2017 0.1563 15833TIP3 H112604 3.566 0.932 10.871 0.7155 -0.4702 -1.0353 15833TIP3 H212605 3.689 1.007 10.921 -1.0496 0.3480 2.4112 15834TIP3 OH212606 1.376 2.113 10.977 0.1700 -0.1802 0.0448 15834TIP3 H112607 1.452 2.160 11.012 0.0871 -0.2778 0.3580 15834TIP3 H212608 1.413 2.042 10.925 0.3072 0.6506 -1.0305 15835TIP3 OH212609 10.301 9.052 0.026 0.3147 0.0558 0.5335 15835TIP3 H112610 10.397 9.048 0.029 0.3230 -0.7710 -0.4311 15835TIP3 H212611 10.273 8.997 0.100 0.5884 -1.3445 -0.3727 15836TIP3 OH212612 6.769 11.644 1.257 0.1856 -0.1372 -0.3175 15836TIP3 H112613 6.680 11.672 1.238 0.1551 -0.0592 -0.0629 15836TIP3 H212614 6.815 11.649 1.173 0.4501 1.6533 -0.1051 15837TIP3 OH212615 4.224 5.258 9.976 -0.1078 0.0773 0.2131 15837TIP3 H112616 4.247 5.176 9.932 -2.6838 -1.3016 1.2082 15837TIP3 H212617 4.265 5.251 10.062 0.5480 0.3450 -0.0706 15838TIP3 OH212618 4.114 8.214 2.487 0.0893 0.3511 -0.2603 15838TIP3 H112619 4.071 8.260 2.414 1.4131 1.2508 -0.5047 15838TIP3 H212620 4.143 8.131 2.449 0.2730 0.5717 -0.6051 15839TIP3 OH212621 0.146 9.520 11.376 -0.4944 -0.8073 0.0263 15839TIP3 H112622 0.072 9.580 11.368 -0.5601 -0.7858 0.7212 15839TIP3 H212623 0.217 9.574 11.410 -0.1762 -0.8428 -0.5794 15840TIP3 OH212624 9.565 8.483 13.996 -0.5356 0.4130 0.7421 15840TIP3 H112625 9.619 8.562 14.003 -0.8704 0.7393 -0.2186 15840TIP3 H212626 9.603 8.434 13.923 -1.3462 0.5048 0.2435 15841TIP3 OH212627 4.048 11.824 10.335 0.3384 0.0832 0.0692 15841TIP3 H112628 4.136 11.793 10.311 0.5194 0.0512 0.7559 15841TIP3 H212629 4.050 11.918 10.316 0.4689 0.0521 -0.0725 15842TIP3 OH212630 4.655 2.019 11.853 0.9789 0.0351 0.4218 15842TIP3 H112631 4.593 2.000 11.783 1.3533 0.6613 -0.0886 15842TIP3 H212632 4.600 2.036 11.930 0.5404 0.0890 0.1006 15843TIP3 OH212633 0.781 10.484 1.864 0.2415 0.1116 -0.1916 15843TIP3 H112634 0.759 10.426 1.937 3.0788 2.6824 3.1049 15843TIP3 H212635 0.703 10.539 1.853 0.1465 0.4516 1.8275 15844TIP3 OH212636 10.790 7.705 2.807 0.3346 0.3087 0.2336 15844TIP3 H112637 10.788 7.798 2.829 -0.5553 0.0588 1.4005 15844TIP3 H212638 10.711 7.670 2.850 -0.3561 -0.6606 -1.7137 15845TIP3 OH212639 5.394 10.304 3.947 0.4676 -0.4864 -0.1301 15845TIP3 H112640 5.431 10.281 3.862 -1.7801 1.7138 -1.8577 15845TIP3 H212641 5.453 10.371 3.981 0.0788 0.4237 -1.1828 15846TIP3 OH212642 4.918 2.822 12.247 0.7588 0.3480 0.7890 15846TIP3 H112643 4.905 2.728 12.257 0.5992 0.4581 1.6967 15846TIP3 H212644 4.830 2.859 12.254 0.1984 0.2954 -3.5050 15847TIP3 OH212645 9.715 8.393 12.311 0.2056 0.5609 0.3776 15847TIP3 H112646 9.689 8.471 12.359 0.1701 -0.3938 2.0021 15847TIP3 H212647 9.798 8.415 12.271 -0.4343 1.8500 -0.2864 15848TIP3 OH212648 6.442 1.238 11.504 0.5843 0.1462 -0.5446 15848TIP3 H112649 6.390 1.277 11.434 2.0624 0.4573 -1.5267 15848TIP3 H212650 6.495 1.172 11.460 2.3729 1.1324 0.0365 15849TIP3 OH212651 5.521 3.415 1.162 -0.1979 -0.3907 0.1105 15849TIP3 H112652 5.572 3.493 1.184 0.3468 -0.4494 -0.8777 15849TIP3 H212653 5.565 3.344 1.210 -0.7393 -0.0919 1.0695 15850TIP3 OH212654 5.239 9.122 4.378 -0.2676 0.2590 -0.4577 15850TIP3 H112655 5.334 9.116 4.391 -0.2134 -0.4115 -1.1240 15850TIP3 H212656 5.207 9.035 4.398 -0.4903 -0.0895 -2.1996 15851TIP3 OH212657 11.126 8.743 12.893 0.1103 0.0039 -0.4106 15851TIP3 H112658 11.106 8.805 12.823 -0.3553 0.4170 0.0791 15851TIP3 H212659 11.042 8.728 12.936 0.4511 0.0251 0.2791 15852TIP3 OH212660 1.006 7.206 0.736 0.1031 -0.2556 0.6279 15852TIP3 H112661 0.915 7.178 0.741 -0.4191 1.1040 -0.5054 15852TIP3 H212662 1.006 7.277 0.671 1.5318 1.5572 2.4847 15853TIP3 OH212663 7.083 0.335 1.501 0.2064 0.4393 0.1467 15853TIP3 H112664 7.026 0.259 1.496 -0.7293 1.1111 0.4253 15853TIP3 H212665 7.170 0.301 1.481 -0.2564 -0.6303 -0.0972 15854TIP3 OH212666 11.575 7.710 10.793 0.2268 -0.4312 0.0293 15854TIP3 H112667 11.635 7.779 10.767 -0.8465 0.4590 -0.1610 15854TIP3 H212668 11.631 7.641 10.829 1.4994 -0.3732 -1.7266 15855TIP3 OH212669 2.369 6.715 8.757 0.0305 -0.2575 0.3631 15855TIP3 H112670 2.308 6.642 8.764 -0.3974 0.1785 1.3226 15855TIP3 H212671 2.355 6.749 8.668 -0.7389 -0.4957 0.3873 15856TIP3 OH212672 11.238 0.465 4.419 -0.7861 -0.5726 -0.2287 15856TIP3 H112673 11.249 0.423 4.334 -2.0956 0.2414 -0.8253 15856TIP3 H212674 11.145 0.487 4.424 -0.3662 1.2558 0.5181 15857TIP3 OH212675 2.612 11.272 1.530 0.0629 0.2744 0.2065 15857TIP3 H112676 2.545 11.337 1.551 -0.5813 0.2064 -1.5147 15857TIP3 H212677 2.598 11.202 1.594 -0.7549 0.7798 0.5979 15858TIP3 OH212678 6.542 6.818 10.277 -0.0729 0.2449 -0.3095 15858TIP3 H112679 6.558 6.725 10.261 0.5898 0.6978 -2.6914 15858TIP3 H212680 6.625 6.851 10.311 -0.2574 0.0166 0.3801 15859TIP3 OH212681 9.599 3.854 12.886 -0.3037 -0.2187 -0.3602 15859TIP3 H112682 9.549 3.827 12.809 0.9545 -0.4473 -1.1301 15859TIP3 H212683 9.635 3.773 12.921 -0.9440 -0.1265 0.5407 15860TIP3 OH212684 0.301 0.724 11.433 0.4405 0.4796 0.2477 15860TIP3 H112685 0.357 0.673 11.491 1.3755 0.9042 -0.2699 15860TIP3 H212686 0.330 0.701 11.345 -3.0690 -2.6710 -0.3555 15861TIP3 OH212687 1.061 9.074 13.685 0.0415 -0.3332 1.1398 15861TIP3 H112688 1.029 9.010 13.621 -0.6154 0.2280 0.8986 15861TIP3 H212689 1.024 9.046 13.768 -1.0924 0.3014 0.8659 15862TIP3 OH212690 6.010 0.328 14.209 -0.1531 0.2209 -0.0471 15862TIP3 H112691 6.058 0.263 14.157 -1.5994 -1.2324 0.3418 15862TIP3 H212692 5.919 0.298 14.206 -0.4145 0.4466 2.7321 15863TIP3 OH212693 4.171 0.566 11.006 0.3314 -0.1438 -0.4493 15863TIP3 H112694 4.263 0.591 10.996 -0.2041 2.0549 -0.3293 15863TIP3 H212695 4.141 0.550 10.916 0.9609 -1.5010 -0.4404 15864TIP3 OH212696 1.278 2.894 4.138 -0.2361 -0.1198 0.1151 15864TIP3 H112697 1.216 2.919 4.206 -1.2356 -0.1357 -0.7753 15864TIP3 H212698 1.230 2.904 4.056 0.6333 -1.0607 -0.5325 15865TIP3 OH212699 0.547 12.227 1.365 -0.2140 -0.3737 -0.5275 15865TIP3 H112700 0.488 12.184 1.427 2.0168 -2.1721 0.5108 15865TIP3 H212701 0.629 12.237 1.414 0.4610 1.7632 -1.9871 15866TIP3 OH212702 2.382 2.637 14.221 -0.3172 0.3649 0.2797 15866TIP3 H112703 2.477 2.627 14.212 -0.4320 0.5948 -1.6167 15866TIP3 H212704 2.349 2.548 14.231 0.0358 0.1978 -0.0114 15867TIP3 OH212705 4.360 5.449 1.800 0.1677 0.6050 -0.2392 15867TIP3 H112706 4.279 5.479 1.758 -0.5241 -1.0059 -0.1348 15867TIP3 H212707 4.334 5.426 1.889 0.1524 -2.1134 -0.8575 15868TIP3 OH212708 3.250 5.080 2.548 -0.0242 0.0917 -0.1716 15868TIP3 H112709 3.164 5.041 2.531 0.5557 -0.9785 -0.7924 15868TIP3 H212710 3.297 5.070 2.465 0.6477 0.7931 0.1183 15869TIP3 OH212711 12.184 9.967 3.845 -0.6381 0.0967 0.4521 15869TIP3 H112712 12.143 9.883 3.865 0.4935 -0.3663 0.9108 15869TIP3 H212713 12.178 9.973 3.749 0.7403 -1.3178 0.2294 15870TIP3 OH212714 5.169 0.688 5.185 -0.3348 0.0625 -0.0163 15870TIP3 H112715 5.186 0.782 5.184 0.2482 -0.0229 1.1092 15870TIP3 H212716 5.133 0.670 5.272 -1.6912 -0.5543 -0.6711 15871TIP3 OH212717 6.322 10.400 11.318 0.1157 -0.0067 -0.1945 15871TIP3 H112718 6.348 10.491 11.328 -0.1292 0.2465 -1.6525 15871TIP3 H212719 6.265 10.383 11.393 2.2944 0.2091 1.5794 15872TIP3 OH212720 12.195 3.273 3.729 -0.6665 -0.4298 0.3398 15872TIP3 H112721 12.256 3.345 3.714 -1.1728 -0.1171 -0.3015 15872TIP3 H212722 12.154 3.259 3.643 -0.8868 -1.1906 0.5627 15873TIP3 OH212723 1.110 11.980 2.219 0.4013 0.2997 -0.0820 15873TIP3 H112724 1.037 11.957 2.275 0.9278 1.3778 1.1140 15873TIP3 H212725 1.078 11.968 2.130 -1.2134 0.7015 0.4172 15874TIP3 OH212726 2.027 10.773 3.220 -0.5048 -0.0356 0.1148 15874TIP3 H112727 2.064 10.732 3.298 -1.7195 -0.3408 0.5573 15874TIP3 H212728 1.938 10.739 3.215 -0.6487 0.4576 -1.0654 15875TIP3 OH212729 1.329 6.148 2.788 -0.2886 -0.7482 0.1417 15875TIP3 H112730 1.316 6.233 2.829 0.4330 -2.2050 3.7573 15875TIP3 H212731 1.241 6.112 2.778 -0.7015 0.6689 -2.4011 15876TIP3 OH212732 9.758 12.007 13.713 -0.6223 -0.5881 0.3180 15876TIP3 H112733 9.820 11.935 13.703 -0.3774 -0.2781 -0.4048 15876TIP3 H212734 9.792 12.077 13.658 -1.7469 -0.4991 -0.2879 15877TIP3 OH212735 2.284 0.607 14.136 0.0192 0.5307 0.1343 15877TIP3 H112736 2.344 0.536 14.114 -0.9974 -0.9934 1.9612 15877TIP3 H212737 2.335 0.665 14.194 -0.3575 -1.0969 2.2051 15878TIP3 OH212738 6.138 2.319 12.139 -0.0012 0.0842 -0.2660 15878TIP3 H112739 6.133 2.384 12.208 0.7949 0.5280 -0.6041 15878TIP3 H212740 6.195 2.359 12.073 0.4914 -0.9454 -0.4872 15879TIP3 OH212741 6.432 7.451 3.414 -0.1547 0.5775 -0.3618 15879TIP3 H112742 6.398 7.391 3.347 -0.7968 1.8270 -1.2113 15879TIP3 H212743 6.413 7.538 3.379 0.5104 1.2783 0.9543 15880TIP3 OH212744 9.301 0.445 1.280 -0.8821 0.3566 -0.1182 15880TIP3 H112745 9.221 0.420 1.233 -0.7129 0.3296 -0.3939 15880TIP3 H212746 9.299 0.540 1.283 -1.2859 0.3316 0.5119 15881TIP3 OH212747 3.613 9.676 5.182 0.0158 0.3537 0.1005 15881TIP3 H112748 3.536 9.713 5.224 0.8405 1.0238 1.0947 15881TIP3 H212749 3.687 9.716 5.229 0.9599 -0.5428 -0.5734 15882TIP3 OH212750 3.382 12.189 3.761 1.0339 -0.6424 0.2632 15882TIP3 H112751 3.316 12.119 3.755 -0.8472 0.8271 2.2686 15882TIP3 H212752 3.436 12.164 3.836 1.2507 -0.6202 0.1163 15883TIP3 OH212753 7.560 9.491 2.149 -0.6914 -0.1218 -0.0409 15883TIP3 H112754 7.519 9.557 2.093 1.5519 1.3545 -0.0538 15883TIP3 H212755 7.620 9.540 2.204 1.1381 -2.1516 -0.0867 15884TIP3 OH212756 0.446 8.245 2.729 -0.7009 0.0026 -0.0286 15884TIP3 H112757 0.497 8.191 2.669 -2.9291 -0.2032 -1.8512 15884TIP3 H212758 0.459 8.204 2.815 -0.1346 -1.7701 -0.9062 15885TIP3 OH212759 8.818 6.684 12.589 0.3273 0.2523 -0.2823 15885TIP3 H112760 8.858 6.676 12.503 0.3155 0.6312 -0.3257 15885TIP3 H212761 8.876 6.635 12.647 -0.9829 -2.2118 -0.8968 15886TIP3 OH212762 4.050 4.696 2.134 0.3127 0.2774 -0.2899 15886TIP3 H112763 3.978 4.744 2.176 0.9964 1.1367 -0.0603 15886TIP3 H212764 4.010 4.655 2.058 -0.8227 -0.7844 0.8283 15887TIP3 OH212765 4.094 7.886 2.093 0.2340 -0.1929 -0.5688 15887TIP3 H112766 4.004 7.918 2.096 0.4040 0.3049 2.4007 15887TIP3 H212767 4.148 7.964 2.105 1.0106 -0.6747 -0.8593 15888TIP3 OH212768 10.908 10.852 11.867 -0.0235 0.6485 -0.5627 15888TIP3 H112769 10.831 10.795 11.864 -0.3913 1.1356 -0.4611 15888TIP3 H212770 10.879 10.934 11.828 0.6758 0.5754 -1.2425 15889TIP3 OH212771 11.276 1.226 2.683 0.2639 -0.2161 -0.3768 15889TIP3 H112772 11.364 1.250 2.653 0.6224 0.2738 1.0035 15889TIP3 H212773 11.260 1.139 2.646 0.6880 0.3341 -1.9200 15890TIP3 OH212774 2.078 8.702 0.156 -0.7666 0.2878 0.8015 15890TIP3 H112775 2.127 8.706 0.074 -0.5025 -1.6346 0.8253 15890TIP3 H212776 2.141 8.669 0.220 -2.1196 -2.8561 0.6968 15891TIP3 OH212777 4.060 12.190 12.213 0.2522 -0.7365 0.3842 15891TIP3 H112778 4.111 12.179 12.133 1.5776 -2.2137 1.3730 15891TIP3 H212779 3.971 12.165 12.188 0.9154 -2.5497 -0.3443 15892TIP3 OH212780 7.531 0.051 9.364 0.0492 0.4192 0.0966 15892TIP3 H112781 7.464 0.060 9.432 0.3185 0.1669 0.3923 15892TIP3 H212782 7.489 12.260 9.295 -0.6085 1.5994 -0.4376 15893TIP3 OH212783 8.183 11.904 4.229 -0.1462 0.4895 0.4142 15893TIP3 H112784 8.154 11.990 4.200 -0.6300 0.3033 0.3295 15893TIP3 H212785 8.268 11.919 4.270 -0.9907 1.2793 1.9765 15894TIP3 OH212786 5.544 5.657 12.767 0.5159 -0.6136 -0.2691 15894TIP3 H112787 5.507 5.738 12.803 0.2358 0.4534 -2.7454 15894TIP3 H212788 5.477 5.591 12.781 0.4073 -0.2651 1.0488 15895TIP3 OH212789 6.691 1.492 0.883 0.4019 0.1223 0.1293 15895TIP3 H112790 6.637 1.555 0.930 1.1837 -0.0411 1.2911 15895TIP3 H212791 6.631 1.451 0.821 -0.1619 1.8834 -0.5551 15896TIP3 OH212792 4.729 3.790 1.717 -0.0142 0.0241 -0.0755 15896TIP3 H112793 4.669 3.763 1.787 -0.7747 1.8879 0.0385 15896TIP3 H212794 4.815 3.762 1.748 -0.8417 -4.3231 -1.0329 15897TIP3 OH212795 5.155 10.990 10.098 0.1363 -0.0000 0.4329 15897TIP3 H112796 5.232 10.955 10.142 0.8905 1.4728 0.3504 15897TIP3 H212797 5.082 10.937 10.130 1.3205 -2.3748 -0.5502 15898TIP3 OH212798 1.707 4.379 3.514 -0.2625 0.4207 -0.0617 15898TIP3 H112799 1.716 4.391 3.419 -0.2131 1.9195 0.1022 15898TIP3 H212800 1.789 4.336 3.540 -0.0791 0.4115 -0.6292 15899TIP3 OH212801 10.540 12.012 14.038 0.7904 -0.0186 0.2468 15899TIP3 H112802 10.477 12.056 14.095 1.3228 0.0540 0.7897 15899TIP3 H212803 10.486 11.958 13.980 0.2828 -1.9901 2.3627 15900TIP3 OH212804 6.753 10.265 2.300 0.4902 0.2056 0.0235 15900TIP3 H112805 6.667 10.283 2.260 1.2211 0.5887 -1.4461 15900TIP3 H212806 6.733 10.207 2.374 -1.0492 0.4215 -0.1792 15901TIP3 OH212807 11.549 3.004 0.932 -0.1360 -0.2341 1.3592 15901TIP3 H112808 11.561 2.917 0.970 0.5628 0.3594 2.5784 15901TIP3 H212809 11.545 2.989 0.838 0.9237 -1.4998 1.4821 15902TIP3 OH212810 0.372 7.170 2.539 -0.3263 0.5380 -0.1234 15902TIP3 H112811 0.337 7.215 2.462 -0.7554 1.4191 0.5581 15902TIP3 H212812 0.428 7.235 2.582 1.9094 -0.7313 -0.9768 15903TIP3 OH212813 9.711 3.235 10.246 -0.8253 -0.2543 0.5538 15903TIP3 H112814 9.699 3.235 10.151 -0.0940 1.8087 0.4226 15903TIP3 H212815 9.793 3.186 10.259 -1.9439 -2.3224 0.3536 15904TIP3 OH212816 5.826 9.266 0.460 0.6548 -0.2309 0.3641 15904TIP3 H112817 5.905 9.229 0.498 0.2880 -1.7656 -0.2919 15904TIP3 H212818 5.788 9.319 0.531 1.8093 -0.1611 0.9492 15905TIP3 OH212819 4.367 5.729 12.204 0.4108 -0.2800 0.1067 15905TIP3 H112820 4.362 5.661 12.138 -2.1461 -0.5290 0.4762 15905TIP3 H212821 4.287 5.780 12.194 1.1053 1.1946 1.4215 15906TIP3 OH212822 0.384 3.473 2.248 0.2893 0.2399 0.5055 15906TIP3 H112823 0.294 3.460 2.279 0.5492 -1.2572 0.7127 15906TIP3 H212824 0.400 3.566 2.261 -0.3460 0.0878 2.8893 15907TIP3 OH212825 10.334 2.235 6.015 -0.0115 -0.1477 0.0329 15907TIP3 H112826 10.358 2.148 6.046 2.3132 -0.1038 -1.4291 15907TIP3 H212827 10.248 2.223 5.975 -0.1699 -1.5345 0.7227 15908TIP3 OH212828 10.874 6.973 13.715 -0.3558 -0.3254 0.1391 15908TIP3 H112829 10.834 7.022 13.786 1.6280 0.4572 0.7662 15908TIP3 H212830 10.853 6.881 13.735 -0.5312 -0.0529 1.2496 15909TIP3 OH212831 0.444 1.822 3.379 0.2343 0.6393 -0.0616 15909TIP3 H112832 0.491 1.828 3.295 0.6940 -0.4037 0.1028 15909TIP3 H212833 0.373 1.759 3.362 -0.0219 0.8655 0.1730 15910TIP3 OH212834 10.916 7.084 13.452 -0.1702 -0.2162 -0.0370 15910TIP3 H112835 10.845 7.132 13.410 0.3227 -1.2915 -2.2557 15910TIP3 H212836 10.877 7.045 13.529 -1.1304 1.8723 0.6097 15911TIP3 OH212837 4.020 4.038 3.497 -0.3627 0.0882 0.4036 15911TIP3 H112838 3.999 4.080 3.414 -0.0699 0.1954 0.3811 15911TIP3 H212839 4.005 4.107 3.563 -0.0085 0.1896 0.3796 15912TIP3 OH212840 10.339 8.323 3.378 -0.2620 -0.2900 0.2300 15912TIP3 H112841 10.417 8.340 3.431 0.5521 -1.6729 -0.4818 15912TIP3 H212842 10.372 8.305 3.291 -1.4926 0.4608 -0.4234 15913TIP3 OH212843 8.424 6.819 0.293 -0.2392 0.1303 0.1163 15913TIP3 H112844 8.493 6.881 0.270 0.6372 -1.1407 -0.8110 15913TIP3 H212845 8.342 6.867 0.277 0.4123 0.9369 -0.8946 15914TIP3 OH212846 3.986 9.498 14.171 -0.5321 -0.3388 -0.8234 15914TIP3 H112847 3.968 9.581 14.216 1.7543 0.3539 -1.0842 15914TIP3 H212848 3.944 9.432 14.225 0.5639 0.6499 1.3449 15915TIP3 OH212849 5.705 5.654 11.162 -0.9499 -0.8139 -0.1403 15915TIP3 H112850 5.681 5.561 11.164 -0.9781 -0.8062 1.1093 15915TIP3 H212851 5.645 5.694 11.225 -1.1944 0.1267 -0.9494 15916TIP3 OH212852 8.905 2.224 0.958 -0.2376 -0.3148 -0.6509 15916TIP3 H112853 8.859 2.156 0.909 0.6771 -0.8572 -0.7826 15916TIP3 H212854 8.904 2.300 0.900 -0.9594 -0.3113 -0.6481 15917TIP3 OH212855 1.722 8.885 11.717 -0.0346 0.4076 0.0396 15917TIP3 H112856 1.812 8.863 11.740 -0.7121 -1.9715 0.6811 15917TIP3 H212857 1.721 8.885 11.622 -0.0642 -3.2489 -0.0735 15918TIP3 OH212858 5.756 8.576 11.416 0.2511 -0.2287 -0.1461 15918TIP3 H112859 5.664 8.550 11.409 0.7513 -2.0750 -0.3736 15918TIP3 H212860 5.790 8.525 11.489 1.0303 0.7282 0.1936 15919TIP3 OH212861 6.623 2.794 8.931 -0.6108 0.2619 0.2913 15919TIP3 H112862 6.683 2.744 8.987 -2.0466 -1.2279 0.5758 15919TIP3 H212863 6.537 2.783 8.971 -1.1853 1.9675 -0.3585 15920TIP3 OH212864 2.082 10.127 10.951 0.3222 0.0568 0.1286 15920TIP3 H112865 2.136 10.050 10.937 0.0431 -0.4068 1.4794 15920TIP3 H212866 2.126 10.196 10.900 0.2247 -1.0959 -1.6137 15921TIP3 OH212867 6.493 7.539 4.071 0.6518 0.0129 -0.0418 15921TIP3 H112868 6.478 7.600 3.999 1.4407 0.7697 0.4152 15921TIP3 H212869 6.496 7.453 4.029 0.7044 0.4001 -0.8556 15922TIP3 OH212870 1.617 8.877 14.069 0.2970 0.3667 0.1934 15922TIP3 H112871 1.663 8.960 14.078 1.3034 -0.1976 0.4821 15922TIP3 H212872 1.681 8.811 14.097 -0.4559 -0.5089 -0.0839 15923TIP3 OH212873 11.884 12.118 2.530 0.4894 -0.0663 0.0923 15923TIP3 H112874 11.942 12.042 2.521 0.1471 -0.2092 -0.9637 15923TIP3 H212875 11.928 12.187 2.481 0.3194 0.1516 0.2465 15924TIP3 OH212876 3.912 9.976 10.307 0.5280 -0.0219 0.5411 15924TIP3 H112877 3.909 9.962 10.212 -0.1734 -0.1391 0.5725 15924TIP3 H212878 3.826 9.947 10.338 1.0475 -0.7541 1.3239 15925TIP3 OH212879 3.088 11.967 1.924 0.3715 0.3173 -0.1781 15925TIP3 H112880 3.054 12.055 1.909 -0.2954 0.0596 -0.1957 15925TIP3 H212881 3.043 11.937 2.003 -1.6012 -1.0995 -1.7474 15926TIP3 OH212882 11.045 9.886 4.003 -0.0910 0.2569 -0.4195 15926TIP3 H112883 10.954 9.882 4.031 -0.2161 -0.2062 -0.8767 15926TIP3 H212884 11.055 9.975 3.968 -0.2804 0.4121 -0.0799 15927TIP3 OH212885 8.573 8.428 11.598 -0.8123 0.2722 -0.2478 15927TIP3 H112886 8.629 8.351 11.602 -0.5192 0.5017 0.1913 15927TIP3 H212887 8.548 8.445 11.689 -1.8026 0.0269 -0.4591 15928TIP3 OH212888 9.218 5.689 1.354 0.1803 0.5057 -0.0359 15928TIP3 H112889 9.253 5.754 1.415 -0.5388 -0.4235 1.4310 15928TIP3 H212890 9.259 5.606 1.382 -0.8072 -0.0685 -0.2574 15929TIP3 OH212891 10.021 9.196 4.786 -0.9657 0.3407 -0.2270 15929TIP3 H112892 9.997 9.269 4.728 0.7320 1.4961 0.4262 15929TIP3 H212893 10.067 9.135 4.729 0.3160 1.2703 -0.2422 15930TIP3 OH212894 10.915 12.070 5.214 -0.1810 -0.1676 -1.0385 15930TIP3 H112895 11.007 12.045 5.225 -0.0882 0.8128 0.5709 15930TIP3 H212896 10.867 11.988 5.227 0.3183 -0.2017 0.8721 15931TIP3 OH212897 3.834 0.059 11.192 -0.0530 -0.2421 -0.2133 15931TIP3 H112898 3.774 0.045 11.265 -1.1060 -0.8343 -1.1717 15931TIP3 H212899 3.853 12.232 11.160 1.5166 -0.0849 0.1913 15932TIP3 OH212900 7.305 7.300 0.898 0.8082 -0.0901 0.3419 15932TIP3 H112901 7.366 7.233 0.867 1.0325 -1.7284 3.7861 15932TIP3 H212902 7.361 7.373 0.923 0.8608 0.2306 -0.6758 15933TIP3 OH212903 1.364 11.771 0.739 -0.1193 0.0910 -0.5573 15933TIP3 H112904 1.269 11.764 0.728 -0.0186 -1.0734 -0.7409 15933TIP3 H212905 1.397 11.800 0.654 -0.4267 1.9657 -0.0951 15934TIP3 OH212906 6.327 11.680 13.276 -0.3722 -0.0466 0.2614 15934TIP3 H112907 6.337 11.597 13.228 1.0478 -0.1130 0.6302 15934TIP3 H212908 6.257 11.726 13.229 0.8200 -0.1924 -1.8013 15935TIP3 OH212909 3.490 2.338 13.616 0.2625 0.2439 -0.7775 15935TIP3 H112910 3.449 2.253 13.630 -1.4543 1.3639 1.9961 15935TIP3 H212911 3.425 2.388 13.565 -0.5209 1.0232 0.9001 15936TIP3 OH212912 8.489 11.855 4.873 0.2996 -0.0840 -0.0013 15936TIP3 H112913 8.533 11.816 4.948 -1.3142 0.2424 1.1733 15936TIP3 H212914 8.538 11.824 4.797 0.8025 -2.0094 1.0570 15937TIP3 OH212915 9.568 11.061 4.909 -0.1977 -0.7799 0.0018 15937TIP3 H112916 9.481 11.068 4.948 0.0838 -0.3601 0.5668 15937TIP3 H212917 9.613 11.142 4.935 0.3384 -0.9632 -0.3340 15938TIP3 OH212918 5.480 1.826 2.740 0.3636 0.3778 -0.1248 15938TIP3 H112919 5.529 1.891 2.789 -1.4449 1.9264 -0.2590 15938TIP3 H212920 5.389 1.852 2.749 -0.5548 -2.5750 0.4261 15939TIP3 OH212921 4.565 2.729 12.596 -0.6998 -0.4160 -0.1898 15939TIP3 H112922 4.473 2.752 12.577 -1.3853 -1.3289 1.7948 15939TIP3 H212923 4.572 2.636 12.574 -0.2714 -0.3841 -0.1970 15940TIP3 OH212924 9.578 8.089 3.394 -0.1496 0.5876 0.1320 15940TIP3 H112925 9.626 8.149 3.337 0.1808 -0.4222 -0.6773 15940TIP3 H212926 9.502 8.140 3.423 -0.4900 1.0602 -1.4464 15941TIP3 OH212927 10.499 1.259 3.774 0.4458 0.0712 -0.1927 15941TIP3 H112928 10.574 1.292 3.725 -0.5790 1.0475 -1.1442 15941TIP3 H212929 10.424 1.274 3.717 -0.4903 -0.8464 0.7583 15942TIP3 OH212930 5.672 11.285 13.563 0.0727 0.3842 0.0524 15942TIP3 H112931 5.604 11.341 13.599 -0.8511 -0.7991 0.1827 15942TIP3 H212932 5.744 11.345 13.543 -0.9066 1.6196 0.1269 15943TIP3 OH212933 10.340 2.140 0.511 0.0633 -0.3477 -0.5330 15943TIP3 H112934 10.388 2.165 0.432 -0.9692 1.5351 -0.6309 15943TIP3 H212935 10.325 2.222 0.557 -1.5146 -1.0891 0.3718 15944TIP3 OH212936 6.133 0.887 3.175 -0.6870 0.3299 -0.5693 15944TIP3 H112937 6.143 0.825 3.247 1.0303 -0.3887 -1.3691 15944TIP3 H212938 6.104 0.968 3.218 -0.3789 -0.2698 0.8401 15945TIP3 OH212939 11.363 5.893 0.035 -0.3206 0.1163 -0.1312 15945TIP3 H112940 11.416 5.855 14.197 -1.3485 -0.4456 -0.6191 15945TIP3 H212941 11.351 5.985 0.009 1.3432 0.5831 0.5618 15946TIP3 OH212942 6.992 10.672 11.640 0.2319 0.1146 -0.2467 15946TIP3 H112943 7.075 10.708 11.671 0.5406 0.5986 -1.5709 15946TIP3 H212944 7.010 10.579 11.625 -0.4062 -0.5578 2.6111 15947TIP3 OH212945 6.839 9.209 4.219 0.0376 0.1812 -0.3586 15947TIP3 H112946 6.919 9.180 4.176 0.1878 1.5925 -1.1063 15947TIP3 H212947 6.866 9.231 4.308 -0.0405 -1.6471 0.1584 15948TIP3 OH212948 4.401 0.638 5.693 -0.7258 -0.4376 -0.0995 15948TIP3 H112949 4.492 0.669 5.690 -0.4310 -1.3059 -2.4665 15948TIP3 H212950 4.405 0.555 5.740 -0.3714 -0.3076 0.1086 15949TIP3 OH212951 10.376 1.822 4.410 -0.2732 0.0217 0.8939 15949TIP3 H112952 10.291 1.850 4.443 -0.9666 1.3499 -1.7057 15949TIP3 H212953 10.429 1.902 4.407 -0.2088 -0.0438 -0.8916 15950TIP3 OH212954 1.958 2.643 11.784 -0.3432 -0.1441 -0.1133 15950TIP3 H112955 1.967 2.551 11.809 -0.3972 0.0422 0.6183 15950TIP3 H212956 2.047 2.677 11.786 -0.5456 0.4916 2.3705 15951TIP3 OH212957 9.477 1.607 13.377 0.2798 0.0280 0.0157 15951TIP3 H112958 9.400 1.657 13.352 -0.3234 -0.6774 0.4092 15951TIP3 H212959 9.517 1.581 13.293 -0.0746 0.1550 -0.1958 15952TIP3 OH212960 7.624 5.794 14.038 0.0487 -0.4875 0.1065 15952TIP3 H112961 7.686 5.783 13.966 1.1871 -0.3635 1.0399 15952TIP3 H212962 7.663 5.746 14.111 1.0293 2.6591 1.8654 15953TIP3 OH212963 4.806 7.182 1.516 0.0665 -0.2448 -0.6625 15953TIP3 H112964 4.840 7.169 1.604 -0.2175 0.3621 -0.4593 15953TIP3 H212965 4.863 7.128 1.460 -0.6414 -1.7925 0.0381 15954TIP3 OH212966 6.223 9.476 9.239 -0.3786 -0.3604 0.0999 15954TIP3 H112967 6.129 9.496 9.243 -0.2559 0.0599 1.1635 15954TIP3 H212968 6.230 9.407 9.173 -1.6789 -1.7458 1.3325 15955TIP3 OH212969 0.453 5.083 3.991 0.2092 -0.2548 -0.1367 15955TIP3 H112970 0.407 5.029 3.927 0.9680 -0.1668 -0.7855 15955TIP3 H212971 0.485 5.021 4.057 1.9542 -0.7792 -1.4089 15956TIP3 OH212972 7.326 6.376 12.091 0.1746 0.0803 -0.6612 15956TIP3 H112973 7.388 6.417 12.151 0.7617 0.5191 -1.5592 15956TIP3 H212974 7.358 6.397 12.004 -1.3083 0.4267 -1.1526 15957TIP3 OH212975 3.523 5.563 12.907 0.0314 -0.5103 0.5816 15957TIP3 H112976 3.574 5.520 12.838 -3.7815 -1.4885 -1.9534 15957TIP3 H212977 3.442 5.512 12.912 -1.9645 2.5421 2.2140 15958TIP3 OH212978 4.195 2.964 2.533 -0.3091 0.8189 -0.0567 15958TIP3 H112979 4.213 2.919 2.451 -0.0685 0.6106 0.1100 15958TIP3 H212980 4.274 3.016 2.550 0.7585 -1.0950 1.3468 15959TIP3 OH212981 11.562 3.885 9.361 0.2905 -0.2221 0.6342 15959TIP3 H112982 11.551 3.956 9.424 0.5319 0.6091 -0.2372 15959TIP3 H212983 11.521 3.917 9.281 1.4980 -0.5457 -0.1447 15960TIP3 OH212984 10.004 2.217 5.500 0.6561 -0.6293 0.2772 15960TIP3 H112985 9.949 2.198 5.575 -0.1266 -0.6972 -0.3074 15960TIP3 H212986 9.969 2.163 5.429 2.4026 -1.8418 0.2638 15961TIP3 OH212987 3.272 5.748 11.083 -0.2157 0.1360 0.0417 15961TIP3 H112988 3.265 5.763 10.989 -0.9528 -2.0333 -0.3135 15961TIP3 H212989 3.248 5.656 11.094 -0.8074 0.5165 2.4373 15962TIP3 OH212990 3.036 8.619 0.363 0.4691 0.3456 0.2540 15962TIP3 H112991 3.096 8.662 0.423 1.6394 -0.3275 -0.4027 15962TIP3 H212992 3.047 8.667 0.281 1.7595 -1.1163 -0.4770 15963TIP3 OH212993 12.057 5.236 4.436 -0.5732 -0.5641 -0.1058 15963TIP3 H112994 11.964 5.235 4.412 -1.5149 -2.1601 3.0771 15963TIP3 H212995 12.103 5.234 4.352 -3.3140 1.8888 -1.8639 15964TIP3 OH212996 8.559 1.869 9.898 -0.0278 0.1035 0.5179 15964TIP3 H112997 8.510 1.942 9.935 -1.2500 -0.3347 -0.1820 15964TIP3 H212998 8.579 1.813 9.973 -1.6496 -0.3041 0.6693 15965TIP3 OH212999 1.618 1.902 4.027 -0.2295 -0.2341 -0.0054 15965TIP3 H113000 1.542 1.913 3.969 1.1400 -2.3076 -2.3801 15965TIP3 H213001 1.665 1.985 4.019 -0.1771 -0.3868 -1.8219 15966TIP3 OH213002 6.396 10.755 3.672 -0.3863 -0.2838 0.1821 15966TIP3 H113003 6.481 10.756 3.715 0.8368 -0.2204 -2.1011 15966TIP3 H213004 6.336 10.793 3.736 1.4183 0.3091 1.5877 15967TIP3 OH213005 0.805 2.050 14.208 0.4251 -0.1008 0.3987 15967TIP3 H113006 0.790 2.112 0.046 1.8173 0.6375 0.0765 15967TIP3 H213007 0.717 2.022 14.183 -0.1546 0.5827 1.5653 15968TIP3 OH213008 0.772 5.336 1.876 -0.4299 -0.3997 0.2073 15968TIP3 H113009 0.864 5.351 1.857 -0.8922 -0.5081 -2.5087 15968TIP3 H213010 0.767 5.243 1.899 -0.0350 -0.7115 -0.9431 15969TIP3 OH213011 10.327 2.791 1.712 -0.2304 0.8137 0.0405 15969TIP3 H113012 10.284 2.706 1.701 0.8432 0.4719 -2.3452 15969TIP3 H213013 10.256 2.853 1.726 -1.4339 0.0440 -2.1780 15970TIP3 OH213014 1.906 9.569 3.755 -0.3442 0.1633 0.2438 15970TIP3 H113015 1.902 9.564 3.660 0.9974 2.0134 0.0420 15970TIP3 H213016 1.975 9.508 3.780 -0.7989 -0.4340 0.0573 15971TIP3 OH213017 10.478 11.992 11.439 -0.1072 0.1901 -0.5588 15971TIP3 H113018 10.569 11.985 11.466 -0.5024 -1.3486 0.5223 15971TIP3 H213019 10.428 11.979 11.520 -1.3099 2.0373 -0.9276 15972TIP3 OH213020 1.887 5.404 11.946 0.1053 -0.0378 -0.4125 15972TIP3 H113021 1.828 5.375 12.016 0.5245 0.5110 0.1830 15972TIP3 H213022 1.850 5.488 11.917 0.4560 0.1832 -0.2129 15973TIP3 OH213023 1.486 8.910 13.836 -0.9559 -0.1444 0.0632 15973TIP3 H113024 1.537 8.913 13.917 -1.6072 -1.6434 0.5711 15973TIP3 H213025 1.437 8.992 13.836 -1.9598 -0.6652 1.9264 15974TIP3 OH213026 5.288 0.878 12.870 -0.7756 0.0667 0.4656 15974TIP3 H113027 5.267 0.881 12.776 -0.7069 0.4083 0.4588 15974TIP3 H213028 5.379 0.907 12.875 -0.8582 0.2955 0.6615 15975TIP3 OH213029 0.889 7.845 12.718 0.2108 0.3245 0.1516 15975TIP3 H113030 0.938 7.913 12.672 0.6914 0.1702 0.4262 15975TIP3 H213031 0.823 7.815 12.656 1.5837 -0.7000 -0.8699 15976TIP3 OH213032 10.322 8.493 8.601 -0.0132 0.0430 0.3877 15976TIP3 H113033 10.334 8.398 8.613 0.3587 -0.0575 -0.6680 15976TIP3 H213034 10.227 8.505 8.609 -0.0814 -0.4386 0.3866 15977TIP3 OH213035 8.874 3.090 2.942 -0.0476 0.1952 0.3258 15977TIP3 H113036 8.898 3.121 3.029 -1.2868 1.5781 0.2045 15977TIP3 H213037 8.938 3.021 2.923 0.5584 0.2185 2.1009 15978TIP3 OH213038 1.044 8.774 4.391 0.4916 0.1421 -0.1963 15978TIP3 H113039 1.041 8.727 4.308 1.6863 -0.0813 -0.1356 15978TIP3 H213040 1.064 8.706 4.456 -1.2902 0.1623 0.4298 15979TIP3 OH213041 9.676 0.367 3.937 -0.4681 -0.1940 -0.1669 15979TIP3 H113042 9.636 0.349 4.022 2.0340 -1.5256 0.8501 15979TIP3 H213043 9.616 0.327 3.874 -2.1461 0.4115 0.9536 15980TIP3 OH213044 11.890 5.098 9.485 -0.4358 0.0261 -0.1516 15980TIP3 H113045 11.846 5.183 9.475 -0.7677 0.0670 1.4839 15980TIP3 H213046 11.965 5.116 9.541 -0.1031 -0.6405 -0.3771 15981TIP3 OH213047 12.029 4.886 14.104 -0.1694 0.0687 0.1682 15981TIP3 H113048 12.116 4.926 14.110 -0.2021 0.2138 -0.3391 15981TIP3 H213049 11.973 4.942 14.158 -0.0785 0.3312 -0.0115 15982TIP3 OH213050 1.397 5.307 4.490 0.1383 0.2136 -0.2241 15982TIP3 H113051 1.342 5.352 4.553 -0.0103 2.8460 -2.0609 15982TIP3 H213052 1.338 5.246 4.446 -0.5726 0.7610 -0.0500 15983TIP3 OH213053 0.828 5.522 9.110 0.0766 0.0132 0.3015 15983TIP3 H113054 0.910 5.557 9.145 0.2911 -2.1947 2.2208 15983TIP3 H213055 0.761 5.580 9.145 0.6114 0.1305 1.1822 15984TIP3 OH213056 10.029 12.206 11.935 -0.3131 0.3258 0.2866 15984TIP3 H113057 10.049 0.032 11.966 -2.6564 0.7075 0.9236 15984TIP3 H213058 9.949 12.181 11.981 -0.4940 -1.5792 -0.9165 15985TIP3 OH213059 1.670 11.189 0.485 0.4453 0.3052 0.1214 15985TIP3 H113060 1.745 11.168 0.541 -0.1059 0.4763 0.9482 15985TIP3 H213061 1.642 11.275 0.515 1.1531 1.1486 -1.5556 15986TIP3 OH213062 1.390 10.006 3.885 0.3443 0.4447 -0.2636 15986TIP3 H113063 1.384 9.999 3.790 -0.2578 -0.3638 -0.1720 15986TIP3 H213064 1.420 10.096 3.901 1.7537 0.1807 -1.2579 15987TIP3 OH213065 2.412 9.598 1.403 -0.0367 -0.5697 -0.1970 15987TIP3 H113066 2.455 9.595 1.318 0.0622 -2.0783 -0.1215 15987TIP3 H213067 2.427 9.512 1.441 -2.3026 -0.8559 0.2307 15988TIP3 OH213068 5.977 4.373 10.262 -0.0085 -0.3010 -0.5966 15988TIP3 H113069 6.025 4.445 10.302 -0.9730 1.7749 -2.9338 15988TIP3 H213070 5.910 4.351 10.327 0.8573 0.2824 0.5285 15989TIP3 OH213071 1.409 8.756 11.017 0.0833 0.2084 0.5525 15989TIP3 H113072 1.344 8.765 11.086 -1.4646 -0.9886 -0.6927 15989TIP3 H213073 1.374 8.690 10.958 1.4827 0.9721 -1.2541 15990TIP3 OH213074 10.041 7.478 3.160 0.2100 -0.1330 -0.3526 15990TIP3 H113075 10.045 7.418 3.234 -2.6151 -1.0110 -0.7947 15990TIP3 H213076 10.039 7.565 3.199 -0.4811 -0.5514 0.5921 15991TIP3 OH213077 11.276 5.254 12.328 -0.0336 0.2190 0.0929 15991TIP3 H113078 11.367 5.286 12.324 0.8376 -2.1484 -1.1714 15991TIP3 H213079 11.223 5.333 12.322 1.9074 1.7591 1.6166 15992TIP3 OH213080 1.339 8.901 11.557 0.4539 0.3691 -0.6374 15992TIP3 H113081 1.381 8.979 11.595 2.3885 -1.4800 1.3217 15992TIP3 H213082 1.388 8.827 11.594 -1.7275 -1.8299 -1.8592 15993TIP3 OH213083 8.688 6.279 11.243 -0.0963 -0.3149 -0.2405 15993TIP3 H113084 8.615 6.338 11.262 0.0251 -0.3038 0.2101 15993TIP3 H213085 8.681 6.262 11.149 1.0800 2.0453 -0.8390 15994TIP3 OH213086 0.099 5.755 0.854 0.6124 -1.0101 -0.2426 15994TIP3 H113087 0.023 5.799 0.816 0.8315 0.4442 0.9217 15994TIP3 H213088 0.097 5.667 0.816 -0.1274 -0.1896 -2.2707 15995TIP3 OH213089 5.724 2.488 2.284 0.1742 0.2162 0.0504 15995TIP3 H113090 5.718 2.413 2.344 2.1222 -0.1066 -0.0883 15995TIP3 H213091 5.816 2.513 2.287 -0.3495 2.3185 -0.2925 15996TIP3 OH213092 1.810 2.729 11.059 0.2233 -0.6075 0.4491 15996TIP3 H113093 1.861 2.678 10.996 -0.1109 -0.0528 -0.2919 15996TIP3 H213094 1.874 2.790 11.097 0.1292 0.0664 -0.4545 15997TIP3 OH213095 9.603 9.034 0.077 -0.0319 -0.0694 0.3781 15997TIP3 H113096 9.661 9.057 0.005 0.0713 1.6257 0.9433 15997TIP3 H213097 9.662 9.021 0.152 -0.2890 1.0282 0.8015 15998TIP3 OH213098 9.098 3.229 1.675 -0.4363 -0.0841 0.2094 15998TIP3 H113099 9.017 3.200 1.633 0.3601 -0.8903 -0.8390 15998TIP3 H213100 9.150 3.265 1.603 -0.3614 1.6412 1.0750 15999TIP3 OH213101 2.039 1.704 13.199 0.2793 0.6454 0.0338 15999TIP3 H113102 1.956 1.679 13.239 0.3549 3.1222 1.9781 15999TIP3 H213103 2.095 1.627 13.211 -1.7519 -1.2669 -1.7560 16000TIP3 OH213104 11.686 6.759 8.101 0.3065 -0.0199 0.1685 16000TIP3 H113105 11.735 6.706 8.039 0.4843 -0.3091 0.5539 16000TIP3 H213106 11.638 6.696 8.155 -0.7371 0.2665 -0.3948 16001TIP3 OH213107 0.295 2.444 4.647 -0.0504 0.6301 -0.1057 16001TIP3 H113108 0.275 2.352 4.633 0.5615 0.7337 -1.8232 16001TIP3 H213109 0.259 2.489 4.572 0.2632 1.7136 0.3696 16002TIP3 OH213110 1.321 7.470 12.909 -0.0387 0.2270 -0.0387 16002TIP3 H113111 1.367 7.484 12.992 0.2055 1.5878 -0.3713 16002TIP3 H213112 1.291 7.558 12.884 1.2817 0.1129 -2.2091 16003TIP3 OH213113 0.025 1.021 2.792 -0.5741 0.6441 0.5607 16003TIP3 H113114 0.048 0.942 2.743 -1.1936 0.8743 -0.1149 16003TIP3 H213115 12.200 1.002 2.829 -1.0249 1.2431 -0.1603 16004TIP3 OH213116 7.863 0.647 13.628 -0.3672 0.4350 0.2943 16004TIP3 H113117 7.943 0.698 13.614 0.8029 -0.6533 2.3910 16004TIP3 H213118 7.822 0.641 13.542 1.4510 1.6332 -0.7182 16005TIP3 OH213119 0.711 12.187 5.039 0.2747 0.1182 -0.3466 16005TIP3 H113120 0.620 12.162 5.027 -0.2381 1.4268 0.6152 16005TIP3 H213121 0.751 12.114 5.086 -0.4884 -0.1051 -0.0354 16006TIP3 OH213122 9.042 5.775 0.068 0.4173 0.3357 -0.5314 16006TIP3 H113123 8.986 5.707 0.031 1.0232 1.0455 -2.9327 16006TIP3 H213124 8.995 5.804 0.147 0.0797 -2.6929 0.5048 16007TIP3 OH213125 7.459 0.008 2.541 -0.1941 0.0767 -0.6531 16007TIP3 H113126 7.375 0.013 2.586 0.4153 -1.4806 0.7773 16007TIP3 H213127 7.508 12.201 2.588 1.8242 0.8270 -1.5161 16008TIP3 OH213128 3.912 7.010 12.586 -0.2854 -0.0704 0.1980 16008TIP3 H113129 3.940 7.059 12.663 -0.9978 1.7617 -0.6466 16008TIP3 H213130 3.993 6.976 12.548 0.2605 0.7058 0.6597 16009TIP3 OH213131 11.120 6.715 13.655 0.1392 -0.4680 -0.6531 16009TIP3 H113132 11.204 6.717 13.701 0.0108 -0.5660 -0.4115 16009TIP3 H213133 11.136 6.764 13.575 0.4250 -0.4788 -0.6043 16010TIP3 OH213134 5.747 12.194 10.858 0.1924 0.2382 0.2153 16010TIP3 H113135 5.741 12.169 10.766 -0.3893 0.4320 0.1951 16010TIP3 H213136 5.726 12.113 10.906 0.4125 0.1594 0.1818 16011TIP3 OH213137 7.344 8.535 0.952 -0.1909 0.0464 0.0580 16011TIP3 H113138 7.341 8.581 1.035 1.4491 0.7347 -0.2282 16011TIP3 H213139 7.288 8.458 0.965 0.0143 0.1533 1.7796 16012TIP3 OH213140 6.427 9.007 3.591 -0.4904 0.5983 -0.2765 16012TIP3 H113141 6.401 8.966 3.508 -1.8854 1.9814 -0.5815 16012TIP3 H213142 6.354 8.989 3.651 0.4449 -0.2737 0.6385 16013TIP3 OH213143 7.257 8.902 3.730 -0.6957 0.1293 -0.1131 16013TIP3 H113144 7.340 8.863 3.705 -1.0256 -0.2281 -0.6631 16013TIP3 H213145 7.269 8.928 3.822 -0.7721 -2.1443 0.6063 16014TIP3 OH213146 5.265 0.554 10.924 -0.1115 -0.7897 0.0296 16014TIP3 H113147 5.280 0.465 10.955 0.9189 -1.5085 -2.3160 16014TIP3 H213148 5.342 0.574 10.871 -1.3852 0.5964 -1.3982 16015TIP3 OH213149 9.905 10.722 9.514 0.3551 -0.2424 -0.3302 16015TIP3 H113150 9.857 10.804 9.511 1.3082 0.3403 -3.5145 16015TIP3 H213151 9.989 10.745 9.553 -0.3152 -0.3077 1.1875 16016TIP3 OH213152 10.873 9.820 10.846 0.3366 0.1447 0.5892 16016TIP3 H113153 10.967 9.807 10.840 0.3148 -0.1290 0.8115 16016TIP3 H213154 10.836 9.732 10.839 0.0877 0.2711 0.3192 16017TIP3 OH213155 3.814 4.141 0.764 -0.2216 -0.1074 -0.3970 16017TIP3 H113156 3.866 4.174 0.691 -0.4468 0.9596 -0.0888 16017TIP3 H213157 3.865 4.068 0.798 0.1282 -0.3016 -1.3027 16018TIP3 OH213158 12.001 8.670 4.373 -0.2010 -0.6115 0.0339 16018TIP3 H113159 12.077 8.727 4.361 -1.0134 0.6924 0.7978 16018TIP3 H213160 12.037 8.587 4.404 0.8719 0.2898 1.3240 16019TIP3 OH213161 3.994 5.531 13.705 -0.8511 -0.6505 0.2123 16019TIP3 H113162 4.034 5.589 13.770 -2.5035 0.2952 0.4280 16019TIP3 H213163 3.937 5.474 13.756 0.5312 -2.3472 -0.0337 16020TIP3 OH213164 0.306 10.009 12.431 -0.0161 0.1834 0.0017 16020TIP3 H113165 0.335 10.083 12.379 -0.6047 1.4166 1.3499 16020TIP3 H213166 0.250 10.047 12.499 0.3146 -1.3919 1.2416 16021TIP3 OH213167 11.412 2.863 0.197 0.6406 -0.1038 -0.0141 16021TIP3 H113168 11.448 2.916 0.126 0.4066 -0.4348 -0.3901 16021TIP3 H213169 11.392 2.925 0.267 1.3332 0.1612 -0.0531 16022TIP3 OH213170 7.615 10.341 3.842 0.0907 -0.5894 -0.5959 16022TIP3 H113171 7.600 10.248 3.826 -0.5523 -0.5043 -0.5087 16022TIP3 H213172 7.616 10.349 3.937 -0.6412 -0.3884 -0.6008 16023TIP3 OH213173 7.438 2.514 2.719 0.1878 -0.3421 0.3335 16023TIP3 H113174 7.362 2.488 2.772 0.2258 -2.7787 -0.6536 16023TIP3 H213175 7.499 2.440 2.727 1.1257 0.2002 -1.3199 16024TIP3 OH213176 10.266 10.485 2.459 0.0852 -0.5224 0.0122 16024TIP3 H113177 10.350 10.491 2.505 -0.1037 -0.9970 0.4430 16024TIP3 H213178 10.249 10.573 2.428 0.2344 -0.1814 0.8551 16025TIP3 OH213179 7.134 4.748 0.470 -0.3864 0.2204 -0.0037 16025TIP3 H113180 7.138 4.656 0.493 0.9895 -0.1353 -1.4611 16025TIP3 H213181 7.223 4.781 0.486 -1.2346 1.7467 2.0548 16026TIP3 OH213182 1.335 2.843 10.993 -0.4334 -0.0171 0.4853 16026TIP3 H113183 1.319 2.853 11.087 1.4016 -2.8910 1.2317 16026TIP3 H213184 1.414 2.894 10.976 -0.1352 -0.3821 0.7648 16027TIP3 OH213185 0.861 7.675 1.977 -0.6749 -0.4786 0.5165 16027TIP3 H113186 0.896 7.611 1.914 -1.7619 1.2310 -1.9920 16027TIP3 H213187 0.920 7.668 2.052 2.1529 -1.0907 -1.5376 16028TIP3 OH213188 9.497 7.781 11.415 -0.1635 0.1153 -0.5834 16028TIP3 H113189 9.521 7.823 11.333 -0.2407 0.4065 -0.4568 16028TIP3 H213190 9.580 7.751 11.452 -0.1465 -0.1725 -0.8506 16029TIP3 OH213191 6.553 10.669 13.038 -0.3754 -0.6122 -0.1062 16029TIP3 H113192 6.579 10.590 13.086 -0.3383 0.7028 2.1583 16029TIP3 H213193 6.630 10.726 13.043 0.6450 -1.3002 -4.0533 16030TIP3 OH213194 11.652 12.198 10.681 0.7403 -0.0397 0.4329 16030TIP3 H113195 11.661 12.164 10.592 -2.1977 -1.3815 0.5056 16030TIP3 H213196 11.563 12.234 10.684 1.0655 0.7332 2.5821 16031TIP3 OH213197 5.704 3.132 10.607 0.0546 -0.0839 -0.1652 16031TIP3 H113198 5.749 3.130 10.522 -0.0631 -2.2961 -0.2399 16031TIP3 H213199 5.649 3.210 10.603 1.4050 0.8721 -1.3790 16032TIP3 OH213200 2.228 1.235 5.242 0.6515 0.0221 -0.3826 16032TIP3 H113201 2.262 1.158 5.195 1.5328 0.1297 0.0472 16032TIP3 H213202 2.257 1.222 5.333 3.1834 2.1288 -0.7722 16033TIP3 OH213203 9.506 8.425 8.279 0.2490 0.1753 -0.5457 16033TIP3 H113204 9.429 8.399 8.228 0.9465 1.0596 -2.1145 16033TIP3 H213205 9.557 8.344 8.288 -0.6902 -0.3625 0.2872 16034TIP3 OH213206 12.261 4.565 3.867 0.1754 0.2287 0.0345 16034TIP3 H113207 0.047 4.482 3.864 -1.0307 -0.4840 0.1096 16034TIP3 H213208 12.231 4.578 3.777 -0.1524 0.2591 0.1453 16035TIP3 OH213209 10.363 11.702 12.220 0.3580 0.3025 -0.1426 16035TIP3 H113210 10.401 11.774 12.168 -0.1041 0.6118 -0.0635 16035TIP3 H213211 10.424 11.629 12.208 0.6812 0.6172 -0.4681 16036TIP3 OH213212 9.254 1.984 0.114 0.0214 -0.5515 0.1042 16036TIP3 H113213 9.176 1.928 0.105 0.5800 -1.5906 1.3464 16036TIP3 H213214 9.327 1.922 0.116 0.6697 0.2201 1.4611 16037TIP3 OH213215 5.133 4.234 0.652 0.1341 0.1796 -0.3798 16037TIP3 H113216 5.137 4.150 0.697 0.5037 0.9261 1.0640 16037TIP3 H213217 5.072 4.286 0.704 1.5072 1.4755 0.0064 16038TIP3 OH213218 10.044 4.661 12.296 0.4210 -0.6096 0.1943 16038TIP3 H113219 9.988 4.663 12.218 -0.2672 1.3023 0.6679 16038TIP3 H213220 10.113 4.599 12.274 1.2470 1.1225 -2.6850 16039TIP3 OH213221 8.487 11.192 13.385 0.2262 -0.0110 0.6472 16039TIP3 H113222 8.507 11.286 13.385 0.7928 -0.1256 1.4402 16039TIP3 H213223 8.564 11.151 13.423 1.3202 -1.1159 -2.4278 16040TIP3 OH213224 8.577 1.442 12.926 0.5262 -0.1523 -0.2387 16040TIP3 H113225 8.594 1.536 12.915 0.4983 0.0871 1.5175 16040TIP3 H213226 8.483 1.433 12.913 0.5185 0.0783 -0.3504 16041TIP3 OH213227 6.487 8.781 9.404 0.0356 0.2309 -0.1788 16041TIP3 H113228 6.472 8.794 9.310 0.3902 0.9634 -0.1393 16041TIP3 H213229 6.450 8.859 9.445 -1.6746 -0.8515 0.4551 16042TIP3 OH213230 9.310 7.371 13.431 0.1785 -0.5257 0.4177 16042TIP3 H113231 9.291 7.426 13.506 0.0900 0.7346 -0.4926 16042TIP3 H213232 9.344 7.290 13.468 -0.3831 -0.1463 1.8233 16043TIP3 OH213233 9.577 2.077 2.442 -0.4579 0.0799 0.2192 16043TIP3 H113234 9.667 2.054 2.467 -0.8623 -0.6250 1.0811 16043TIP3 H213235 9.553 2.148 2.502 -1.2372 -1.2410 1.5325 16044TIP3 OH213236 6.236 6.439 10.874 0.0079 0.0340 0.3027 16044TIP3 H113237 6.312 6.384 10.857 -0.0257 -0.3852 1.3878 16044TIP3 H213238 6.167 6.377 10.899 -1.3364 0.2079 -2.6237 16045TIP3 OH213239 8.048 1.793 10.701 0.3751 -0.1906 -0.1306 16045TIP3 H113240 7.994 1.727 10.658 -0.3763 1.1686 -1.3328 16045TIP3 H213241 8.038 1.872 10.648 0.3941 1.2247 1.8629 16046TIP3 OH213242 11.447 7.089 0.063 0.0188 -0.4054 0.2387 16046TIP3 H113243 11.363 7.060 0.030 -0.4011 -0.1927 1.0903 16046TIP3 H213244 11.431 7.111 0.155 0.8772 0.1329 0.2780 16047TIP3 OH213245 8.150 3.002 4.228 0.0981 0.5777 -0.3097 16047TIP3 H113246 8.174 2.958 4.146 -0.5246 3.3361 -2.1293 16047TIP3 H213247 8.055 3.003 4.228 0.0991 1.6195 -0.1832 16048TIP3 OH213248 11.309 7.418 3.904 1.3858 0.6970 0.3662 16048TIP3 H113249 11.230 7.398 3.956 0.3969 3.2448 -0.0255 16048TIP3 H213250 11.347 7.332 3.885 -0.4659 -0.5397 1.8343 16049TIP3 OH213251 11.394 6.071 1.203 0.4761 0.4757 -0.1372 16049TIP3 H113252 11.426 5.988 1.239 -1.1566 -0.3496 -0.5177 16049TIP3 H213253 11.325 6.046 1.142 1.0240 2.0391 -1.4815 16050TIP3 OH213254 10.709 6.920 9.566 0.3966 0.6899 -0.1984 16050TIP3 H113255 10.724 6.991 9.628 -0.2404 1.6810 -1.1515 16050TIP3 H213256 10.668 6.962 9.490 -0.6956 -0.7919 -0.4842 16051TIP3 OH213257 5.227 8.292 12.918 -0.1661 0.0241 -0.5824 16051TIP3 H113258 5.237 8.377 12.876 -1.5855 0.0740 -0.8784 16051TIP3 H213259 5.301 8.240 12.887 -0.3210 0.5576 -1.8950 16052TIP3 OH213260 4.200 11.072 13.186 0.1144 0.3546 -0.5893 16052TIP3 H113261 4.140 11.003 13.159 1.0631 -0.9936 0.6196 16052TIP3 H213262 4.273 11.066 13.124 0.0671 0.4869 -0.6599 16053TIP3 OH213263 8.445 3.668 2.375 -0.1340 0.4113 -0.2230 16053TIP3 H113264 8.389 3.674 2.298 -0.4119 -0.3365 -0.0927 16053TIP3 H213265 8.415 3.589 2.420 -0.7917 1.4823 1.2924 16054TIP3 OH213266 0.029 11.180 5.013 0.5344 0.1654 -0.4329 16054TIP3 H113267 12.251 11.119 5.075 0.3976 0.5597 -0.1290 16054TIP3 H213268 12.215 11.224 4.972 0.6192 -0.1701 -0.9584 16055TIP3 OH213269 1.256 8.571 13.603 0.4979 0.7469 0.0803 16055TIP3 H113270 1.187 8.518 13.643 2.3261 -0.4841 1.8657 16055TIP3 H213271 1.325 8.575 13.670 2.1468 1.9518 -1.5599 16056TIP3 OH213272 12.073 7.456 9.926 -0.2602 0.6134 0.1475 16056TIP3 H113273 12.025 7.381 9.962 0.8183 0.1727 0.7115 16056TIP3 H213274 12.161 7.449 9.964 0.1033 1.6999 -0.4464 16057TIP3 OH213275 10.888 4.809 3.707 0.0944 0.1111 -0.2416 16057TIP3 H113276 10.870 4.888 3.758 -1.2356 -0.1900 -0.2217 16057TIP3 H213277 10.836 4.819 3.628 -1.0628 -1.2932 0.3037 16058TIP3 OH213278 5.200 11.392 2.478 0.0043 0.5689 -0.2103 16058TIP3 H113279 5.166 11.402 2.389 -0.8783 -1.2339 -0.1363 16058TIP3 H213280 5.221 11.299 2.485 1.0322 0.8730 1.1413 16059TIP3 OH213281 9.757 8.845 1.364 -0.3423 0.1100 -0.0154 16059TIP3 H113282 9.811 8.879 1.293 -2.7907 0.9384 -1.5813 16059TIP3 H213283 9.792 8.757 1.379 1.7042 0.7503 -0.6091 16060TIP3 OH213284 3.170 10.644 12.323 -0.0552 0.5002 -0.0656 16060TIP3 H113285 3.217 10.649 12.407 -0.4568 0.1587 0.1822 16060TIP3 H213286 3.116 10.723 12.321 0.3082 0.7481 -0.2201 16061TIP3 OH213287 11.305 4.158 0.705 0.8463 -0.1054 0.1451 16061TIP3 H113288 11.251 4.141 0.628 -0.0807 0.9120 0.5433 16061TIP3 H213289 11.360 4.080 0.713 -0.1006 -0.8930 -0.6581 16062TIP3 OH213290 6.200 1.321 2.254 0.2226 -0.0074 0.2275 16062TIP3 H113291 6.132 1.300 2.318 -1.1766 -0.6365 -1.3819 16062TIP3 H213292 6.254 1.242 2.249 -0.5482 -0.5112 -0.3993 16063TIP3 OH213293 5.125 3.674 2.956 0.2009 0.2184 -0.0430 16063TIP3 H113294 5.193 3.728 2.916 0.8529 -0.9692 -0.6071 16063TIP3 H213295 5.172 3.616 3.016 -0.2983 -0.6114 -0.4268 16064TIP3 OH213296 11.102 8.252 8.342 -0.6252 0.7833 -0.2161 16064TIP3 H113297 11.139 8.230 8.256 1.1702 0.2431 0.6328 16064TIP3 H213298 11.015 8.287 8.323 0.1790 1.7945 -2.3424 16065TIP3 OH213299 7.698 6.058 12.346 0.2584 -0.0174 0.0814 16065TIP3 H113300 7.696 5.978 12.398 0.4901 -1.2475 -1.7100 16065TIP3 H213301 7.708 6.128 12.410 2.5040 -1.5660 1.5914 16066TIP3 OH213302 5.649 10.868 9.053 -0.9738 0.0410 -0.4558 16066TIP3 H113303 5.711 10.897 8.986 -0.2416 -1.0451 -0.2656 16066TIP3 H213304 5.618 10.950 9.093 -0.1835 0.6336 -1.0104 16067TIP3 OH213305 8.864 0.130 0.165 -0.1454 -0.0800 -0.2608 16067TIP3 H113306 8.911 0.103 0.243 0.0076 1.3529 0.1815 16067TIP3 H213307 8.914 0.092 0.092 -1.5646 -3.3567 0.3164 16068TIP3 OH213308 2.893 11.696 4.863 0.0052 0.1757 0.1781 16068TIP3 H113309 2.965 11.700 4.800 -2.3471 -1.8547 -2.9419 16068TIP3 H213310 2.911 11.617 4.915 0.4328 0.1727 0.0327 16069TIP3 OH213311 9.838 8.967 1.091 -0.4340 -0.3223 0.1334 16069TIP3 H113312 9.753 9.008 1.078 -0.0226 0.1965 -1.0387 16069TIP3 H213313 9.835 8.888 1.036 0.2943 0.3789 -0.9433 16070TIP3 OH213314 4.122 1.176 3.958 -0.2006 -0.0090 0.1842 16070TIP3 H113315 4.079 1.117 3.895 0.7847 -0.0318 -0.4940 16070TIP3 H213316 4.117 1.129 4.041 0.8205 -1.2147 -0.3965 16071TIP3 OH213317 2.152 3.546 2.866 -0.2837 -0.1295 0.3971 16071TIP3 H113318 2.244 3.565 2.885 -0.1935 0.1054 -0.2532 16071TIP3 H213319 2.117 3.515 2.949 0.2427 0.3184 0.7986 16072TIP3 OH213320 9.113 10.217 13.103 0.1473 -0.2769 -0.0408 16072TIP3 H113321 9.051 10.273 13.055 0.6100 0.0164 -0.3096 16072TIP3 H213322 9.065 10.187 13.179 0.2896 1.5997 0.8574 16073TIP3 OH213323 6.668 4.086 3.124 -0.2156 0.1197 0.8125 16073TIP3 H113324 6.671 4.166 3.177 -0.4318 0.6156 0.1009 16073TIP3 H213325 6.710 4.019 3.178 -0.0632 0.7082 1.4361 16074TIP3 OH213326 4.259 9.037 0.747 0.1159 0.1281 -0.2934 16074TIP3 H113327 4.260 8.995 0.833 0.8630 1.0627 0.1800 16074TIP3 H213328 4.256 9.131 0.767 1.4887 0.3971 -1.2666 16075TIP3 OH213329 2.183 8.663 14.128 0.0232 0.2528 -0.0890 16075TIP3 H113330 2.275 8.668 14.153 0.1427 0.8647 -0.6209 16075TIP3 H213331 2.171 8.572 14.101 0.6082 0.2908 -0.5012 16076TIP3 OH213332 4.339 7.320 11.670 0.0525 -0.2135 -0.9953 16076TIP3 H113333 4.408 7.381 11.697 -1.4732 0.9499 0.5051 16076TIP3 H213334 4.374 7.277 11.592 2.6177 0.0303 -0.0694 16077TIP3 OH213335 0.268 5.151 2.827 -0.3995 0.7136 -0.0067 16077TIP3 H113336 0.187 5.112 2.793 -0.7309 0.4190 1.0661 16077TIP3 H213337 0.296 5.091 2.895 -0.3689 1.8341 1.0037 16078TIP3 OH213338 10.076 8.883 2.552 0.2302 -0.3170 0.0089 16078TIP3 H113339 10.033 8.860 2.634 1.8426 -0.4009 0.8535 16078TIP3 H213340 10.169 8.871 2.568 0.7327 1.3802 -1.2707 16079TIP3 OH213341 10.501 4.304 11.635 0.1934 0.0892 -0.0068 16079TIP3 H113342 10.492 4.372 11.702 1.6878 1.2016 -0.8542 16079TIP3 H213343 10.414 4.300 11.594 -0.1184 1.0081 0.5169 16080TIP3 OH213344 4.382 2.440 3.747 -0.0120 0.5564 0.2265 16080TIP3 H113345 4.474 2.433 3.771 -0.0155 1.0943 0.4037 16080TIP3 H213346 4.355 2.526 3.780 -0.2107 1.0189 -1.0919 16081TIP3 OH213347 4.626 9.670 5.766 0.5336 -0.7064 0.4580 16081TIP3 H113348 4.622 9.697 5.858 1.1312 0.3234 0.1982 16081TIP3 H213349 4.552 9.611 5.755 0.2723 -0.5967 1.5275 16082TIP3 OH213350 7.448 5.319 10.572 -0.0797 0.2321 -0.5409 16082TIP3 H113351 7.458 5.317 10.477 0.3965 -0.2863 -0.4843 16082TIP3 H213352 7.359 5.350 10.586 0.2666 1.5557 -1.1299 16083TIP3 OH213353 5.588 3.607 3.074 -0.1216 -0.6906 -0.4566 16083TIP3 H113354 5.565 3.656 2.996 0.8009 0.1761 -0.2050 16083TIP3 H213355 5.506 3.569 3.104 -0.4136 -1.4870 -2.1340 16084TIP3 OH213356 8.595 4.691 3.886 0.3812 0.0758 -0.4071 16084TIP3 H113357 8.589 4.600 3.855 0.4946 0.3125 -1.1493 16084TIP3 H213358 8.510 4.708 3.927 0.9546 -0.8963 1.2726 16085TIP3 OH213359 11.477 10.847 3.405 0.1932 -0.5791 0.3252 16085TIP3 H113360 11.537 10.813 3.339 1.4331 -1.7230 1.9582 16085TIP3 H213361 11.517 10.930 3.432 1.1328 -1.3380 1.4090 16086TIP3 OH213362 1.759 0.764 10.678 0.0824 0.5711 0.1647 16086TIP3 H113363 1.759 0.797 10.768 0.5277 0.6082 0.1521 16086TIP3 H213364 1.795 0.675 10.685 -2.5170 -0.5704 0.4235 16087TIP3 OH213365 7.142 7.305 12.771 -0.3135 0.0132 -0.1211 16087TIP3 H113366 7.206 7.376 12.768 -0.3358 -0.0051 -1.5393 16087TIP3 H213367 7.060 7.345 12.740 -0.0086 -0.9285 -2.2593 16088TIP3 OH213368 6.554 10.825 11.807 -0.3202 -0.8926 0.2692 16088TIP3 H113369 6.473 10.779 11.828 0.0383 -1.1601 1.1188 16088TIP3 H213370 6.563 10.890 11.877 -0.8130 0.4775 -0.9052 16089TIP3 OH213371 7.058 6.333 12.566 0.3417 -0.3055 -0.6811 16089TIP3 H113372 6.974 6.378 12.572 0.9606 0.7336 0.9608 16089TIP3 H213373 7.121 6.402 12.546 1.0935 -0.6603 0.3376 16090TIP3 OH213374 1.465 9.285 14.148 0.1871 -0.4588 -0.7330 16090TIP3 H113375 1.435 9.367 14.188 0.5970 -0.5830 -0.1618 16090TIP3 H213376 1.480 9.308 14.056 -0.9652 -0.2213 -0.8888 16091TIP3 OH213377 10.924 8.231 10.931 0.0633 0.7180 -0.2852 16091TIP3 H113378 10.917 8.288 11.008 1.4988 -0.4829 0.8032 16091TIP3 H213379 10.835 8.201 10.914 -0.5014 2.2190 -0.0556 16092TIP3 OH213380 0.622 5.697 4.592 0.3621 -0.5344 -0.8277 16092TIP3 H113381 0.699 5.685 4.536 -0.1647 0.5720 -1.8242 16092TIP3 H213382 0.551 5.654 4.545 0.0646 -0.2320 -0.6554 16093TIP3 OH213383 6.411 9.122 13.486 0.0519 -0.0004 -0.1708 16093TIP3 H113384 6.340 9.072 13.445 -0.1981 -0.4901 0.8305 16093TIP3 H213385 6.375 9.209 13.499 -0.2030 -0.1120 -0.1152 16094TIP3 OH213386 5.718 6.869 11.641 0.1543 0.1507 -0.7449 16094TIP3 H113387 5.694 6.807 11.572 -1.0466 -0.4280 0.1538 16094TIP3 H213388 5.642 6.927 11.650 0.3666 0.3410 -0.0527 16095TIP3 OH213389 9.780 2.203 10.924 -0.4251 -0.3490 0.2893 16095TIP3 H113390 9.748 2.292 10.908 -0.1879 -0.2722 0.2438 16095TIP3 H213391 9.733 2.174 11.002 -2.6335 -1.2299 -1.2493 16096TIP3 OH213392 5.670 5.574 10.848 0.3897 -0.5489 -0.1258 16096TIP3 H113393 5.616 5.506 10.887 0.0589 -0.8244 -1.0172 16096TIP3 H213394 5.739 5.527 10.801 0.9825 -0.2191 0.4013 16097TIP3 OH213395 10.956 5.302 14.000 -0.1245 0.5394 0.1736 16097TIP3 H113396 10.869 5.340 14.009 -0.5289 0.1284 -1.6604 16097TIP3 H213397 10.964 5.241 14.074 -2.2275 -0.9540 -0.7334 16098TIP3 OH213398 0.852 2.973 12.215 -0.3008 0.0995 0.2965 16098TIP3 H113399 0.819 3.054 12.178 -2.0268 0.2409 1.9549 16098TIP3 H213400 0.937 2.996 12.252 -0.1630 0.8095 -0.4515 16099TIP3 OH213401 11.332 0.170 11.447 0.0282 -0.6753 -0.5902 16099TIP3 H113402 11.262 0.161 11.383 0.3988 -0.8714 -0.9711 16099TIP3 H213403 11.296 0.230 11.513 0.5817 1.7122 -2.3155 16100TIP3 OH213404 10.830 2.929 11.670 -0.4579 -0.1177 -0.2763 16100TIP3 H113405 10.843 3.011 11.622 2.0021 -0.5078 -0.3808 16100TIP3 H213406 10.915 2.910 11.710 -1.7947 -0.9950 2.4141 16101TIP3 OH213407 9.429 1.859 11.346 0.4667 0.4195 -1.0187 16101TIP3 H113408 9.417 1.897 11.433 -1.9624 -2.0072 -0.1330 16101TIP3 H213409 9.520 1.830 11.344 1.0302 2.0410 0.0309 16102TIP3 OH213410 0.894 5.999 10.517 0.2192 0.1673 0.1547 16102TIP3 H113411 0.857 5.911 10.513 -1.6192 0.9359 -0.4376 16102TIP3 H213412 0.824 6.053 10.554 1.4289 1.3405 0.8263 16103TIP3 OH213413 1.960 11.007 13.786 -0.0409 0.3095 -0.1968 16103TIP3 H113414 2.010 11.070 13.734 -1.1812 0.7330 -0.8273 16103TIP3 H213415 1.875 11.002 13.742 -0.1647 -1.2736 0.1603 16104TIP3 OH213416 10.422 5.571 0.063 -0.6273 -0.4429 -0.3015 16104TIP3 H113417 10.397 5.478 0.067 0.0650 -0.6472 -0.5972 16104TIP3 H213418 10.343 5.615 0.033 -1.1255 -0.8644 0.3436 16105TIP3 OH213419 11.650 3.238 12.659 -0.1617 0.3960 -0.0977 16105TIP3 H113420 11.696 3.295 12.721 -0.8045 0.1692 0.5955 16105TIP3 H213421 11.577 3.291 12.627 1.0355 1.0749 -1.8717 16106TIP3 OH213422 3.608 2.534 2.136 -0.2689 -0.3016 0.8669 16106TIP3 H113423 3.693 2.526 2.092 -1.8087 -2.8827 -2.1237 16106TIP3 H213424 3.614 2.477 2.212 0.4179 -1.1498 0.1897 16107TIP3 OH213425 5.314 3.854 2.307 0.2316 -0.1857 0.3831 16107TIP3 H113426 5.227 3.885 2.280 0.6719 0.5077 -0.2685 16107TIP3 H213427 5.301 3.825 2.398 -0.8536 -0.8210 0.0534 16108TIP3 OH213428 9.203 1.277 10.838 -0.6039 -0.4028 -0.0496 16108TIP3 H113429 9.171 1.276 10.928 2.3210 -0.7151 1.0881 16108TIP3 H213430 9.252 1.196 10.829 2.5191 1.3925 -0.5150 16109TIP3 OH213431 1.137 8.284 4.190 0.4995 0.2646 -0.1637 16109TIP3 H113432 1.193 8.208 4.209 0.0702 -0.1946 -0.7064 16109TIP3 H213433 1.081 8.255 4.118 -0.4174 0.7357 0.3463 16110TIP3 OH213434 8.552 1.235 0.457 0.2960 -0.3306 -0.1858 16110TIP3 H113435 8.532 1.203 0.544 0.0123 -1.1780 -0.5488 16110TIP3 H213436 8.635 1.193 0.435 1.1770 1.0833 0.2638 16111TIP3 OH213437 9.892 5.988 1.623 0.1178 0.2353 0.2394 16111TIP3 H113438 9.924 5.960 1.709 0.1447 -0.0800 0.1266 16111TIP3 H213439 9.825 6.053 1.642 -0.0275 0.0087 0.5038 16112TIP3 OH213440 9.419 5.374 14.195 -0.2543 -0.1131 1.1883 16112TIP3 H113441 9.324 5.371 14.205 -0.2248 -1.4612 1.3250 16112TIP3 H213442 9.441 5.291 14.151 0.8705 0.1035 1.3020 16113TIP3 OH213443 2.098 4.466 9.421 -0.1235 0.2563 -0.3830 16113TIP3 H113444 2.075 4.417 9.342 1.1004 -1.2864 0.1551 16113TIP3 H213445 2.061 4.415 9.493 -1.7606 1.9766 0.0519 16114TIP3 OH213446 3.575 0.925 1.862 -0.2238 -0.5442 -0.0851 16114TIP3 H113447 3.488 0.916 1.901 -0.2887 -0.5120 -0.2194 16114TIP3 H213448 3.580 0.855 1.798 -0.0833 -0.6519 0.0447 16115TIP3 OH213449 8.373 4.036 0.667 0.2878 -0.0811 0.3514 16115TIP3 H113450 8.408 4.064 0.751 -0.7577 1.3849 0.3365 16115TIP3 H213451 8.278 4.046 0.676 0.1330 -0.2894 -0.8696 16116TIP3 OH213452 8.977 0.367 13.719 -0.8197 -0.0164 0.5233 16116TIP3 H113453 9.037 0.439 13.738 0.1185 0.1889 -2.5213 16116TIP3 H213454 8.900 0.409 13.681 -1.1045 -0.4926 0.5667 16117TIP3 OH213455 4.464 6.923 9.922 -0.1943 -0.2414 0.6028 16117TIP3 H113456 4.440 7.014 9.937 0.9260 0.2572 -0.4212 16117TIP3 H213457 4.541 6.908 9.977 1.0716 0.1863 -0.9789 16118TIP3 OH213458 5.828 3.406 9.611 0.0049 0.0825 -0.3882 16118TIP3 H113459 5.736 3.379 9.623 -0.7465 1.7655 -1.8494 16118TIP3 H213460 5.862 3.345 9.545 -0.0241 -0.5819 0.1964 16119TIP3 OH213461 3.382 1.641 9.594 0.0660 0.6034 0.1207 16119TIP3 H113462 3.436 1.705 9.640 1.6522 -2.1702 2.4466 16119TIP3 H213463 3.429 1.625 9.512 1.2028 0.4375 0.7780 16120TIP3 OH213464 10.688 9.602 9.451 -0.0766 0.7464 -0.2145 16120TIP3 H113465 10.757 9.550 9.492 0.5400 2.8391 1.6232 16120TIP3 H213466 10.608 9.553 9.470 0.6470 -0.5589 -0.3701 16121TIP3 OH213467 7.479 1.231 10.876 -0.3318 -0.0624 -0.2525 16121TIP3 H113468 7.413 1.218 10.943 1.8153 -1.7324 1.7387 16121TIP3 H213469 7.507 1.322 10.885 -1.0087 0.0988 0.1935 16122TIP3 OH213470 8.398 9.685 0.829 0.8046 0.1487 -0.3762 16122TIP3 H113471 8.351 9.728 0.901 0.3258 1.9372 -1.7013 16122TIP3 H213472 8.487 9.673 0.863 0.2170 -0.4416 1.0403 16123TIP3 OH213473 1.354 1.281 3.979 0.2758 0.4756 -0.2102 16123TIP3 H113474 1.379 1.247 3.893 -1.2845 0.2534 -0.6138 16123TIP3 H213475 1.323 1.204 4.026 0.7807 0.6593 0.4307 16124TIP3 OH213476 2.722 0.996 3.372 -1.0587 -0.0395 -0.1564 16124TIP3 H113477 2.792 0.956 3.423 0.1160 0.8426 -1.0101 16124TIP3 H213478 2.705 0.935 3.300 0.7823 0.9360 -1.5030 16125TIP3 OH213479 1.385 0.781 9.879 -0.5255 0.6270 -0.1531 16125TIP3 H113480 1.466 0.743 9.911 -0.1453 1.1343 -0.4963 16125TIP3 H213481 1.401 0.875 9.878 -1.0940 0.7296 -0.2917 16126TIP3 OH213482 0.523 11.269 4.031 -0.0404 0.3430 0.0386 16126TIP3 H113483 0.551 11.224 4.111 -0.3042 0.5974 0.2735 16126TIP3 H213484 0.497 11.198 3.973 -0.5240 0.1883 0.4371 16127TIP3 OH213485 7.069 2.425 13.285 0.2087 0.2618 -0.4117 16127TIP3 H113486 7.010 2.499 13.270 0.9366 1.0060 0.3125 16127TIP3 H213487 7.021 2.349 13.251 -1.4922 0.7198 0.8182 16128TIP3 OH213488 6.285 4.710 1.915 0.4642 0.4646 0.1491 16128TIP3 H113489 6.273 4.660 1.996 1.8769 -0.8824 -0.4205 16128TIP3 H213490 6.380 4.717 1.905 0.3857 -0.7386 -2.1440 16129TIP3 OH213491 10.788 9.306 10.617 -0.1104 -0.4163 -0.1639 16129TIP3 H113492 10.694 9.313 10.633 -0.6589 -1.8555 -2.2183 16129TIP3 H213493 10.811 9.218 10.647 0.1172 -0.8145 -1.4272 16130TIP3 OH213494 4.034 0.453 0.475 0.1905 0.4463 -0.5038 16130TIP3 H113495 4.035 0.485 0.565 -1.6647 -1.1915 0.1846 16130TIP3 H213496 4.104 0.387 0.473 0.1077 0.3437 -0.1892 16131TIP3 OH213497 7.064 1.026 2.679 -0.0665 0.1490 -0.4374 16131TIP3 H113498 7.157 1.018 2.700 -0.1973 -1.6984 -0.4063 16131TIP3 H213499 7.061 1.033 2.584 0.1638 1.6181 -0.3474 16132TIP3 OH213500 0.629 7.015 1.529 -0.3757 -0.4599 0.1324 16132TIP3 H113501 0.685 7.076 1.577 -0.9795 0.2105 0.0006 16132TIP3 H213502 0.604 7.063 1.450 -1.7260 -0.4650 0.5381 16133TIP3 OH213503 1.361 6.030 3.071 -0.4252 -1.1551 -0.1149 16133TIP3 H113504 1.293 6.097 3.080 1.4316 1.2287 -2.2672 16133TIP3 H213505 1.372 6.019 2.977 1.8754 -1.6947 0.1546 16134TIP3 OH213506 1.177 9.356 11.861 0.2576 -0.0591 -0.1611 16134TIP3 H113507 1.173 9.441 11.818 2.8710 -1.0590 -2.7135 16134TIP3 H213508 1.263 9.321 11.838 -0.7527 -3.4978 0.6325 16135TIP3 OH213509 1.167 5.202 8.844 0.3871 -0.1309 0.2002 16135TIP3 H113510 1.163 5.109 8.822 -1.7607 -0.7937 2.8813 16135TIP3 H213511 1.102 5.243 8.787 0.3297 -0.5059 -0.0060 16136TIP3 OH213512 0.387 8.405 3.960 -0.7802 0.3794 0.5211 16136TIP3 H113513 0.305 8.420 4.008 0.2235 -0.1659 2.5111 16136TIP3 H213514 0.436 8.343 4.015 0.7915 0.3556 -0.8332 16137TIP3 OH213515 7.840 4.623 4.383 -0.5363 0.2436 0.1315 16137TIP3 H113516 7.773 4.680 4.420 -0.0992 1.2175 -0.5363 16137TIP3 H213517 7.916 4.680 4.371 -0.1557 -0.4206 -0.7437 16138TIP3 OH213518 11.830 5.143 1.561 0.2647 0.0749 -0.2384 16138TIP3 H113519 11.893 5.214 1.578 0.3506 0.2970 -1.4082 16138TIP3 H213520 11.814 5.148 1.467 -1.0278 -0.3945 -0.0529 16139TIP3 OH213521 4.951 4.171 0.412 0.0110 -0.3301 -0.1328 16139TIP3 H113522 4.968 4.119 0.333 -2.9372 0.2581 -1.2882 16139TIP3 H213523 5.026 4.231 0.418 -0.1334 0.3033 -3.1517 16140TIP3 OH213524 4.582 6.548 11.061 0.3296 0.1774 -0.1559 16140TIP3 H113525 4.634 6.488 11.008 -0.4114 0.8412 -1.6975 16140TIP3 H213526 4.499 6.556 11.014 -1.0400 -0.5056 1.9982 16141TIP3 OH213527 11.482 3.173 9.751 -0.4970 0.2437 0.3477 16141TIP3 H113528 11.392 3.160 9.723 -0.0940 0.7025 -1.3092 16141TIP3 H213529 11.489 3.266 9.770 -0.1742 0.3737 -0.3660 16142TIP3 OH213530 8.441 11.070 12.844 0.1525 -0.2066 0.2293 16142TIP3 H113531 8.429 11.129 12.918 1.3191 -0.1650 0.4097 16142TIP3 H213532 8.469 10.987 12.884 1.9158 0.1419 -0.1887 16143TIP3 OH213533 6.420 9.577 13.771 -0.0893 -0.2450 -0.1320 16143TIP3 H113534 6.513 9.598 13.786 -0.4617 0.1670 1.9650 16143TIP3 H213535 6.383 9.658 13.737 -0.1408 0.3889 1.3721 16144TIP3 OH213536 10.609 6.736 11.012 -0.0981 -0.0671 -0.1393 16144TIP3 H113537 10.655 6.819 10.998 0.5611 -0.4081 -0.0028 16144TIP3 H213538 10.659 6.691 11.080 -0.8106 -0.3136 0.2365 16145TIP3 OH213539 5.102 6.913 4.845 0.4308 -0.0501 0.3924 16145TIP3 H113540 5.067 6.824 4.843 1.7015 -0.5669 -0.5325 16145TIP3 H213541 5.052 6.959 4.777 1.0437 -0.5978 -0.4574 16146TIP3 OH213542 0.380 7.603 8.792 0.2508 0.3702 0.2484 16146TIP3 H113543 0.375 7.527 8.850 -1.0333 1.1312 1.1835 16146TIP3 H213544 0.473 7.610 8.770 0.8035 0.0880 2.2938 16147TIP3 OH213545 1.578 7.252 2.807 0.0798 0.2231 -0.1484 16147TIP3 H113546 1.618 7.168 2.785 -0.7785 -0.2468 0.0452 16147TIP3 H213547 1.649 7.302 2.848 0.8170 -0.0889 -1.0220 16148TIP3 OH213548 8.424 2.577 11.320 -0.2081 0.0650 -0.0819 16148TIP3 H113549 8.364 2.560 11.248 -0.7164 2.1751 -0.2088 16148TIP3 H213550 8.383 2.536 11.396 -0.9937 0.0812 -0.4948 16149TIP3 OH213551 1.204 2.892 0.252 -0.1600 0.1044 0.1071 16149TIP3 H113552 1.166 2.827 0.192 -1.2294 -0.4581 1.3298 16149TIP3 H213553 1.181 2.859 0.339 0.4551 1.4366 0.7942 16150TIP3 OH213554 8.216 1.088 13.295 0.3962 0.2339 0.0408 16150TIP3 H113555 8.136 1.037 13.302 1.6243 -2.0200 -1.1706 16150TIP3 H213556 8.283 1.034 13.338 1.5732 1.2689 -0.4313 16151TIP3 OH213557 8.099 8.054 11.903 0.2957 -0.1185 -0.0759 16151TIP3 H113558 8.044 8.030 11.977 -0.3239 -3.1121 -1.3969 16151TIP3 H213559 8.038 8.075 11.833 0.8008 -1.6275 -1.0029 16152TIP3 OH213560 5.636 5.783 3.573 0.0333 0.5518 -0.3581 16152TIP3 H113561 5.690 5.752 3.646 -0.7912 0.2222 0.1325 16152TIP3 H213562 5.635 5.711 3.511 -1.7790 -0.4326 0.7247 16153TIP3 OH213563 4.982 11.866 10.887 -0.1382 0.5382 -0.0769 16153TIP3 H113564 5.059 11.818 10.855 -0.1745 1.0488 -0.9640 16153TIP3 H213565 4.941 11.900 10.808 -0.0653 2.0846 0.5218 16154TIP3 OH213566 10.488 12.104 0.889 0.1483 0.6439 0.3506 16154TIP3 H113567 10.502 12.084 0.797 -1.8315 -1.4217 0.4167 16154TIP3 H213568 10.516 12.195 0.899 -2.9394 2.2074 -3.1342 16155TIP3 OH213569 10.630 4.466 0.077 0.5019 0.0741 0.2516 16155TIP3 H113570 10.691 4.460 0.003 -0.6473 -2.2761 -0.6120 16155TIP3 H213571 10.638 4.381 0.121 -2.2490 -0.4081 -0.0269 16156TIP3 OH213572 10.744 8.478 10.357 0.1664 0.3577 -0.0442 16156TIP3 H113573 10.662 8.527 10.361 -0.9198 -1.2044 -1.4923 16156TIP3 H213574 10.774 8.489 10.267 -0.5823 -2.2338 -0.7039 16157TIP3 OH213575 10.169 6.502 2.657 -0.2313 -0.1378 -0.4468 16157TIP3 H113576 10.151 6.439 2.588 -0.4441 1.0354 -1.5081 16157TIP3 H213577 10.099 6.567 2.650 0.5700 0.8016 -0.1247 16158TIP3 OH213578 0.306 10.153 10.198 -0.9069 -0.3723 -0.0703 16158TIP3 H113579 0.287 10.069 10.239 -1.4680 -2.1455 -3.5953 16158TIP3 H213580 0.400 10.168 10.215 -0.1023 -3.1414 -1.5536 16159TIP3 OH213581 3.126 9.995 11.651 -0.7312 -0.3192 0.0144 16159TIP3 H113582 3.094 9.910 11.680 -0.3589 -0.0032 1.4247 16159TIP3 H213583 3.169 10.032 11.728 -0.4463 0.9332 -0.7196 16160TIP3 OH213584 4.795 5.114 13.347 -0.3801 0.0715 0.2461 16160TIP3 H113585 4.858 5.110 13.275 0.1987 0.4149 0.7256 16160TIP3 H213586 4.807 5.031 13.394 -0.0783 0.2591 0.5041 16161TIP3 OH213587 8.272 7.588 11.462 -0.7487 -0.0343 -0.0898 16161TIP3 H113588 8.302 7.601 11.552 0.1497 0.6407 -0.4747 16161TIP3 H213589 8.246 7.676 11.432 -0.5416 -0.1620 -0.6606 16162TIP3 OH213590 4.531 3.576 1.008 0.0224 -0.0188 0.8603 16162TIP3 H113591 4.565 3.554 1.095 1.7870 -0.7153 0.0534 16162TIP3 H213592 4.440 3.546 1.010 -0.2503 0.7597 2.7166 16163TIP3 OH213593 2.168 3.916 13.900 -0.2013 0.3256 -0.9881 16163TIP3 H113594 2.199 3.842 13.953 1.8183 2.3282 0.8053 16163TIP3 H213595 2.168 3.882 13.810 1.4227 -1.6333 -0.3240 16164TIP3 OH213596 2.375 1.418 12.721 -0.3890 0.7070 0.1502 16164TIP3 H113597 2.293 1.455 12.688 -0.9231 0.7606 1.4761 16164TIP3 H213598 2.438 1.489 12.715 -0.2418 0.4720 -1.5082 16165TIP3 OH213599 0.199 10.839 11.988 -0.1720 0.0233 0.0171 16165TIP3 H113600 0.233 10.754 12.016 0.5658 0.2039 -0.2887 16165TIP3 H213601 0.264 10.902 12.020 -2.0278 0.7755 2.6382 16166TIP3 OH213602 3.631 9.992 4.293 0.0577 0.2814 -0.7142 16166TIP3 H113603 3.665 9.939 4.365 -2.2793 -0.1580 0.1495 16166TIP3 H213604 3.709 10.033 4.255 1.7487 -2.1764 -0.1569 16167TIP3 OH213605 4.938 8.775 13.776 0.4131 0.7608 -0.2031 16167TIP3 H113606 4.861 8.827 13.797 1.0984 0.9240 2.1257 16167TIP3 H213607 4.949 8.786 13.682 -3.5221 -0.8474 -1.0726 16168TIP3 OH213608 9.158 11.990 1.323 0.3738 0.0597 -0.4810 16168TIP3 H113609 9.200 11.970 1.239 0.9687 0.6139 -0.3259 16168TIP3 H213610 9.127 11.905 1.355 0.5990 -0.2311 -1.0204 16169TIP3 OH213611 8.466 9.385 1.493 -0.0631 0.4657 -0.4444 16169TIP3 H113612 8.537 9.449 1.500 0.4636 -0.2736 3.1540 16169TIP3 H213613 8.388 9.438 1.479 0.8234 1.4994 -1.7396 16170TIP3 OH213614 3.936 4.500 1.237 0.0331 0.2445 -0.0796 16170TIP3 H113615 3.949 4.454 1.154 -1.1116 0.6050 -0.4853 16170TIP3 H213616 3.846 4.479 1.262 -0.7782 2.6948 -0.6127 16171TIP3 OH213617 6.706 8.317 1.016 0.0799 0.1137 -0.1099 16171TIP3 H113618 6.685 8.401 0.975 -1.2866 -0.3374 -0.3616 16171TIP3 H213619 6.757 8.341 1.093 -1.6993 1.3216 0.7635 16172TIP3 OH213620 7.455 2.846 0.291 0.8372 0.1721 0.8059 16172TIP3 H113621 7.476 2.858 0.198 -0.2521 -0.0344 0.5223 16172TIP3 H213622 7.383 2.907 0.307 -0.3223 -1.2012 0.9948 16173TIP3 OH213623 10.742 3.214 3.005 -0.7086 0.8383 -0.5134 16173TIP3 H113624 10.717 3.307 3.001 0.1151 1.0377 -1.1996 16173TIP3 H213625 10.684 3.177 3.072 -0.3623 2.0622 0.5213 16174TIP3 OH213626 12.140 5.114 9.257 0.0816 -0.3588 -0.1293 16174TIP3 H113627 12.053 5.078 9.275 -0.8761 1.2531 -1.2208 16174TIP3 H213628 12.124 5.181 9.190 2.0489 0.6110 0.3143 16175TIP3 OH213629 1.776 4.987 13.559 -0.7437 0.0832 -0.0030 16175TIP3 H113630 1.735 4.901 13.554 1.2793 -0.8550 -1.5506 16175TIP3 H213631 1.738 5.037 13.487 -0.4168 -0.2158 -0.3851 16176TIP3 OH213632 8.289 2.030 10.371 0.3686 -1.0615 -0.0690 16176TIP3 H113633 8.364 1.999 10.320 0.4637 2.2538 -2.2999 16176TIP3 H213634 8.328 2.089 10.436 -0.1689 -0.3591 -0.3718 16177TIP3 OH213635 5.192 10.829 4.279 0.2651 -0.0396 0.0096 16177TIP3 H113636 5.154 10.890 4.216 1.3386 0.8162 0.1713 16177TIP3 H213637 5.232 10.761 4.225 -1.2546 -0.8555 -0.1654 16178TIP3 OH213638 11.575 6.058 3.896 -0.3946 -0.1759 -0.0348 16178TIP3 H113639 11.585 5.996 3.968 -2.3767 -1.3306 -0.6873 16178TIP3 H213640 11.664 6.074 3.865 0.4235 -0.3320 2.0692 16179TIP3 OH213641 4.551 5.009 3.140 -0.3688 -0.2703 0.2998 16179TIP3 H113642 4.457 4.998 3.127 -0.4978 -0.2792 1.2017 16179TIP3 H213643 4.589 4.988 3.055 -1.2577 0.8873 -0.4047 16180TIP3 OH213644 8.587 1.096 1.634 -0.2583 0.6811 0.4343 16180TIP3 H113645 8.610 1.009 1.665 -2.5323 -0.2074 -0.1901 16180TIP3 H213646 8.558 1.083 1.544 0.5718 2.3036 -0.1092 16181TIP3 OH213647 0.285 9.539 13.913 0.3281 0.6265 0.6298 16181TIP3 H113648 0.353 9.471 13.919 0.2010 0.5730 1.8161 16181TIP3 H213649 0.333 9.621 13.904 0.5907 0.6282 1.8431 16182TIP3 OH213650 3.106 10.421 2.899 -0.1637 -0.0226 0.1047 16182TIP3 H113651 3.090 10.416 2.805 -1.6464 1.2302 0.2609 16182TIP3 H213652 3.102 10.330 2.929 0.0313 -0.4036 -0.9733 16183TIP3 OH213653 8.615 10.788 3.091 -0.3312 -0.4016 -0.2330 16183TIP3 H113654 8.693 10.832 3.125 -0.3796 1.0341 -1.8344 16183TIP3 H213655 8.555 10.859 3.069 -1.2887 -1.3888 -0.9226 16184TIP3 OH213656 4.127 8.695 11.553 -0.3442 -0.5736 -0.0039 16184TIP3 H113657 4.104 8.736 11.636 -2.1255 0.0151 -0.7411 16184TIP3 H213658 4.217 8.723 11.537 -0.6918 1.0777 0.6980 16185TIP3 OH213659 2.256 3.104 0.517 0.1367 0.8464 0.6874 16185TIP3 H113660 2.299 3.050 0.584 0.2480 0.4757 0.3231 16185TIP3 H213661 2.191 3.155 0.565 -0.3027 0.0387 0.9738 16186TIP3 OH213662 6.506 1.558 12.487 0.3948 -0.4019 -0.1286 16186TIP3 H113663 6.460 1.485 12.444 0.5600 -0.9977 0.6667 16186TIP3 H213664 6.487 1.545 12.580 0.4372 0.5812 0.0186 16187TIP3 OH213665 2.152 10.210 9.833 0.0667 0.4786 -0.0769 16187TIP3 H113666 2.058 10.211 9.846 0.1379 -1.2935 0.8894 16187TIP3 H213667 2.180 10.300 9.850 -1.1241 0.4491 2.5880 16188TIP3 OH213668 7.895 7.636 3.262 -0.5802 -0.3261 0.2453 16188TIP3 H113669 7.811 7.676 3.240 -0.1846 0.9719 0.9668 16188TIP3 H213670 7.922 7.681 3.342 1.1734 -0.1626 -0.4045 16189TIP3 OH213671 10.634 1.245 13.915 0.2414 -0.5609 -0.0920 16189TIP3 H113672 10.707 1.230 13.975 -0.5901 -0.2623 1.0308 16189TIP3 H213673 10.627 1.340 13.909 2.2223 -0.4724 -3.1139 16190TIP3 OH213674 5.233 3.718 1.396 0.8272 0.6202 0.0204 16190TIP3 H113675 5.140 3.740 1.393 0.5591 0.0426 2.4000 16190TIP3 H213676 5.235 3.624 1.376 0.8081 0.4764 0.6762 16191TIP3 OH213677 11.860 3.252 3.081 0.4045 -0.1267 -0.0092 16191TIP3 H113678 11.918 3.180 3.058 -1.1155 -1.6983 0.8143 16191TIP3 H213679 11.808 3.268 3.002 0.0764 -0.6337 0.0969 16192TIP3 OH213680 9.483 12.029 11.218 -0.3507 0.1353 0.1513 16192TIP3 H113681 9.450 11.989 11.299 -0.2610 0.6142 0.4256 16192TIP3 H213682 9.405 12.065 11.175 -0.5073 -0.7727 -0.3515 16193TIP3 OH213683 7.878 9.946 11.725 -0.8955 0.3332 0.5777 16193TIP3 H113684 7.860 10.005 11.798 0.7837 -0.6548 1.8794 16193TIP3 H213685 7.945 9.886 11.759 0.9411 0.6368 -2.1747 16194TIP3 OH213686 0.879 7.897 4.183 0.2910 0.2181 -0.1215 16194TIP3 H113687 0.909 7.806 4.178 -3.2077 -1.0722 -0.4175 16194TIP3 H213688 0.925 7.934 4.258 1.3771 -1.9514 0.3532 16195TIP3 OH213689 7.938 4.889 9.407 0.2637 -0.5470 0.0637 16195TIP3 H113690 7.990 4.820 9.367 0.1755 -0.9981 0.7071 16195TIP3 H213691 7.959 4.883 9.501 -1.2859 -1.0573 0.4039 16196TIP3 OH213692 3.240 9.818 10.016 0.5448 -0.5387 -0.0851 16196TIP3 H113693 3.146 9.813 10.034 0.6368 -1.5861 0.1622 16196TIP3 H213694 3.279 9.757 10.078 1.0231 -3.1110 -2.7174 16197TIP3 OH213695 1.230 4.296 2.593 -0.0831 -0.0229 0.1575 16197TIP3 H113696 1.270 4.361 2.536 -0.5572 0.4275 0.3363 16197TIP3 H213697 1.211 4.343 2.674 1.8592 -0.9830 1.2429 16198TIP3 OH213698 9.633 9.465 9.292 0.3115 0.2606 0.0943 16198TIP3 H113699 9.683 9.434 9.216 2.0002 -2.4622 2.1693 16198TIP3 H213700 9.602 9.386 9.335 -2.4836 1.7835 1.1686 16199TIP3 OH213701 0.057 2.049 12.885 0.2214 0.0765 -0.7870 16199TIP3 H113702 12.239 2.059 12.833 0.3576 1.3321 -0.7803 16199TIP3 H213703 0.054 2.121 12.948 0.8794 -0.4476 -0.1383 16200TIP3 OH213704 1.605 5.631 2.258 -0.6261 -0.2912 -0.0827 16200TIP3 H113705 1.666 5.568 2.298 -0.0347 0.1464 -0.2907 16200TIP3 H213706 1.660 5.688 2.206 -1.4476 -1.2490 -2.1079 16201TIP3 OH213707 9.409 9.726 13.089 0.2817 -0.3907 -0.0225 16201TIP3 H113708 9.350 9.790 13.129 1.3800 -0.7899 2.4150 16201TIP3 H213709 9.397 9.647 13.141 0.6610 -1.4655 -1.5115 16202TIP3 OH213710 7.821 0.303 0.453 -0.0718 -0.3966 0.3374 16202TIP3 H113711 7.757 0.259 0.398 -1.0759 0.4862 0.7627 16202TIP3 H213712 7.824 0.250 0.533 0.0525 -0.6765 0.1484 16203TIP3 OH213713 7.782 11.518 12.072 -0.1495 -0.1351 0.6209 16203TIP3 H113714 7.809 11.452 12.008 -1.8799 1.6259 -2.1934 16203TIP3 H213715 7.786 11.601 12.023 -1.7450 1.3128 2.7731 16204TIP3 OH213716 11.180 2.134 9.176 -0.1901 -0.2013 -0.3421 16204TIP3 H113717 11.101 2.095 9.140 0.4738 -1.4582 -0.5178 16204TIP3 H213718 11.238 2.059 9.192 0.2704 0.4828 1.5238 16205TIP3 OH213719 4.759 0.221 11.869 0.2728 0.7631 -0.2045 16205TIP3 H113720 4.714 0.249 11.789 1.1400 -0.8334 -1.2984 16205TIP3 H213721 4.760 0.300 11.924 -1.9202 1.4239 -1.0016 16206TIP3 OH213722 7.416 6.689 12.363 0.3303 0.1459 -0.1813 16206TIP3 H113723 7.492 6.715 12.311 -0.2734 0.7592 -0.7780 16206TIP3 H213724 7.409 6.756 12.431 1.2367 -0.7611 0.8560 16207TIP3 OH213725 9.382 10.236 4.844 0.4912 0.4343 -0.0659 16207TIP3 H113726 9.363 10.174 4.914 -3.7868 1.3732 -0.1821 16207TIP3 H213727 9.347 10.319 4.874 2.2869 1.8783 -1.6865 16208TIP3 OH213728 8.443 3.707 11.300 0.2317 0.1190 -0.1585 16208TIP3 H113729 8.466 3.773 11.365 -0.8563 -0.3271 0.7095 16208TIP3 H213730 8.413 3.758 11.224 0.1183 0.6327 0.2220 16209TIP3 OH213731 5.864 11.029 9.571 0.1195 0.1469 -0.1852 16209TIP3 H113732 5.896 11.118 9.577 0.4560 0.2401 -2.4065 16209TIP3 H213733 5.943 10.974 9.578 0.0725 0.0974 -0.0532 16210TIP3 OH213734 6.599 8.086 11.069 -0.0236 -0.3007 0.2449 16210TIP3 H113735 6.693 8.070 11.081 0.9326 3.3586 -0.9580 16210TIP3 H213736 6.571 8.126 11.151 0.3708 1.6549 -0.5175 16211TIP3 OH213737 2.038 2.346 5.143 -0.0920 0.1645 0.7996 16211TIP3 H113738 2.117 2.370 5.095 -0.1494 -0.8073 0.1831 16211TIP3 H213739 2.052 2.382 5.231 1.9024 -1.5280 1.2699 16212TIP3 OH213740 9.076 8.725 13.645 -0.3407 0.2874 -0.4054 16212TIP3 H113741 9.105 8.706 13.556 -0.2802 -1.9698 0.0556 16212TIP3 H213742 9.121 8.807 13.667 1.7446 -0.4651 -1.5348 16213TIP3 OH213743 3.063 1.976 9.991 -0.2216 -0.4694 -0.0484 16213TIP3 H113744 3.147 1.935 10.010 0.2685 1.1231 1.5396 16213TIP3 H213745 3.082 2.070 9.993 -1.8082 -0.0998 -0.9009 16214TIP3 OH213746 5.657 7.867 4.954 0.3387 -0.0700 0.1632 16214TIP3 H113747 5.665 7.916 4.872 0.5042 1.0685 0.8535 16214TIP3 H213748 5.600 7.920 5.009 1.9309 0.2434 1.5813 16215TIP3 OH213749 1.454 6.876 10.597 -0.2122 0.0703 0.2182 16215TIP3 H113750 1.491 6.788 10.606 -1.3605 -0.4010 0.4795 16215TIP3 H213751 1.360 6.862 10.588 -0.5316 1.3314 1.2613 16216TIP3 OH213752 2.579 1.444 10.372 0.0462 -0.0432 0.6671 16216TIP3 H113753 2.538 1.496 10.303 0.6302 -1.2523 -0.6222 16216TIP3 H213754 2.592 1.506 10.444 -0.0942 1.3661 -0.4845 16217TIP3 OH213755 7.723 5.124 0.234 -0.0550 -0.4131 -0.3438 16217TIP3 H113756 7.671 5.107 0.156 0.7139 -2.1828 -0.4945 16217TIP3 H213757 7.751 5.038 0.264 0.9695 0.3518 0.9941 16218TIP3 OH213758 9.877 8.421 10.543 0.3743 0.4759 -0.1825 16218TIP3 H113759 9.886 8.512 10.513 -1.5530 0.6840 -0.2540 16218TIP3 H213760 9.886 8.369 10.463 2.1403 0.5363 -0.0455 16219TIP3 OH213761 0.979 6.918 4.780 -0.0708 0.2509 0.1254 16219TIP3 H113762 0.923 6.870 4.719 -1.4308 2.2500 -0.3029 16219TIP3 H213763 1.018 6.850 4.834 -0.5067 -1.4489 -1.5576 16220TIP3 OH213764 9.435 11.047 12.575 0.0347 0.0712 -0.0286 16220TIP3 H113765 9.496 10.982 12.541 -1.5596 -1.6013 0.1604 16220TIP3 H213766 9.425 11.025 12.667 -2.0941 -0.8047 -0.4027 16221TIP3 OH213767 11.986 11.427 13.071 0.1696 0.6140 0.4686 16221TIP3 H113768 11.911 11.369 13.090 1.4972 -1.1898 0.5220 16221TIP3 H213769 11.952 11.491 13.010 -1.1311 -0.9338 -0.5256 16222TIP3 OH213770 0.837 6.769 12.671 0.2414 -0.6347 0.2779 16222TIP3 H113771 0.872 6.694 12.623 2.1191 0.7050 -0.5766 16222TIP3 H213772 0.876 6.845 12.628 -1.2035 0.8239 1.4263 16223TIP3 OH213773 5.081 3.118 11.155 0.2446 -0.1492 -0.0207 16223TIP3 H113774 5.161 3.168 11.167 1.0244 -1.3842 0.0898 16223TIP3 H213775 5.010 3.181 11.170 1.1758 0.5464 1.7375 16224TIP3 OH213776 9.481 6.994 1.732 -0.0775 -0.5258 0.3630 16224TIP3 H113777 9.494 7.030 1.819 -1.5720 -0.1857 0.4767 16224TIP3 H213778 9.489 7.069 1.673 -2.5005 -0.0623 0.5401 16225TIP3 OH213779 4.220 1.836 13.570 -0.0153 -0.0559 0.7137 16225TIP3 H113780 4.191 1.824 13.479 1.6590 -3.1614 0.4479 16225TIP3 H213781 4.167 1.775 13.620 1.9071 -1.5790 1.0588 16226TIP3 OH213782 10.063 7.237 10.797 -0.6280 0.1377 -0.0237 16226TIP3 H113783 10.105 7.322 10.815 0.7146 -0.3845 -0.5482 16226TIP3 H213784 10.051 7.199 10.884 -1.6388 1.0275 0.2511 16227TIP3 OH213785 1.250 5.074 10.018 -0.5552 0.3165 -0.0276 16227TIP3 H113786 1.299 5.006 9.970 0.9096 0.3579 1.3399 16227TIP3 H213787 1.207 5.027 10.089 1.2294 0.8958 1.4969 16228TIP3 OH213788 6.368 8.877 9.190 0.4514 -0.6025 -0.3556 16228TIP3 H113789 6.352 8.951 9.131 -0.9853 0.7100 1.5454 16228TIP3 H213790 6.297 8.815 9.171 0.2154 -0.3562 -0.2813 16229TIP3 OH213791 11.615 11.844 4.619 -0.2028 0.3112 -0.1657 16229TIP3 H113792 11.566 11.867 4.697 0.5882 -0.0389 0.4510 16229TIP3 H213793 11.553 11.794 4.565 -0.9379 1.0936 -0.0614 16230TIP3 OH213794 4.776 0.970 11.435 -0.0347 0.4706 0.0020 16230TIP3 H113795 4.801 0.883 11.404 2.4101 1.5134 -1.1821 16230TIP3 H213796 4.756 0.957 11.528 1.7296 -1.1158 0.2257 16231TIP3 OH213797 1.549 9.002 0.929 -0.5515 0.1982 -0.2920 16231TIP3 H113798 1.492 8.980 1.002 0.5443 0.5610 0.7060 16231TIP3 H213799 1.533 9.095 0.914 0.4037 0.5396 0.6137 16232TIP3 OH213800 2.763 0.787 1.630 -0.1353 -0.2231 0.5827 16232TIP3 H113801 2.791 0.719 1.691 1.6823 -0.4061 -0.3806 16232TIP3 H213802 2.824 0.860 1.647 0.9037 -0.5559 -1.4714 16233TIP3 OH213803 4.231 5.011 12.444 0.6298 0.0578 -0.2849 16233TIP3 H113804 4.262 4.926 12.474 0.0074 -0.4510 -1.0377 16233TIP3 H213805 4.225 5.002 12.349 -0.8775 0.4558 -0.2483 16234TIP3 OH213806 11.641 12.129 11.008 -1.5487 0.2269 -0.2010 16234TIP3 H113807 11.561 12.104 10.963 -1.0156 -1.2448 -0.3677 16234TIP3 H213808 11.620 12.120 11.101 -0.7640 -3.0205 -0.2494 16235TIP3 OH213809 0.192 9.735 1.260 0.1627 0.5357 -0.4786 16235TIP3 H113810 0.195 9.659 1.318 -0.0506 0.9453 0.0775 16235TIP3 H213811 0.148 9.803 1.311 0.2918 1.0147 -0.9922 16236TIP3 OH213812 1.630 12.095 3.643 -0.4029 0.4182 -0.3690 16236TIP3 H113813 1.725 12.087 3.641 -0.5246 -1.6247 -0.0824 16236TIP3 H213814 1.601 12.065 3.557 -0.8757 -1.5789 0.4167 16237TIP3 OH213815 10.589 9.356 9.578 -0.4107 -0.6270 -0.2396 16237TIP3 H113816 10.514 9.372 9.521 0.1960 -0.4215 -0.9967 16237TIP3 H213817 10.646 9.299 9.528 -0.2979 -1.2223 0.5444 16238TIP3 OH213818 11.051 8.952 11.790 0.0278 0.1109 -0.3936 16238TIP3 H113819 11.070 8.992 11.875 0.8879 -1.2832 0.1146 16238TIP3 H213820 10.985 8.885 11.809 0.7807 -0.7303 -0.6657 16239TIP3 OH213821 2.682 11.709 2.799 0.1030 0.6751 -0.0153 16239TIP3 H113822 2.681 11.620 2.833 0.6083 0.7994 0.3271 16239TIP3 H213823 2.744 11.756 2.854 -2.7214 2.1824 2.1217 16240TIP3 OH213824 9.052 3.885 1.965 0.6959 -0.6746 -0.0528 16240TIP3 H113825 9.049 3.877 1.869 1.5740 -0.3261 -0.1186 16240TIP3 H213826 9.142 3.861 1.988 0.4483 -0.8911 0.7010 16241TIP3 OH213827 4.753 4.881 9.422 -0.0775 -0.2497 0.0746 16241TIP3 H113828 4.805 4.952 9.383 0.1046 -0.2845 0.2528 16241TIP3 H213829 4.776 4.883 9.515 0.3843 -0.9302 -0.0219 16242TIP3 OH213830 0.836 10.469 1.165 0.1747 -0.5459 0.3608 16242TIP3 H113831 0.753 10.431 1.136 0.0683 0.0121 -0.0870 16242TIP3 H213832 0.827 10.563 1.147 0.9589 -0.4978 0.1721 16243TIP3 OH213833 7.379 10.489 2.977 0.0436 -0.3428 0.5497 16243TIP3 H113834 7.468 10.521 2.993 0.0942 -1.0333 1.7222 16243TIP3 H213835 7.385 10.394 2.988 -1.1804 -0.2562 2.4480 16244TIP3 OH213836 0.173 8.614 4.411 0.0400 0.0271 -0.3865 16244TIP3 H113837 0.104 8.680 4.405 0.2136 0.1970 -0.5671 16244TIP3 H213838 0.225 8.641 4.487 -1.4744 -1.4579 1.2383 16245TIP3 OH213839 8.017 4.543 3.397 -0.1756 0.6920 -0.0311 16245TIP3 H113840 8.026 4.468 3.338 1.7079 1.3537 -0.6658 16245TIP3 H213841 7.937 4.526 3.446 -1.1844 -0.4442 -1.9729 16246TIP3 OH213842 5.595 10.255 9.946 0.6320 0.2207 0.0647 16246TIP3 H113843 5.655 10.318 9.905 -1.0757 2.6915 1.1257 16246TIP3 H213844 5.571 10.296 10.029 -3.2871 -0.0844 -0.7303 16247TIP3 OH213845 2.646 2.729 0.073 -0.3045 0.1808 0.1188 16247TIP3 H113846 2.688 2.691 0.150 -1.3744 -0.2094 0.5242 16247TIP3 H213847 2.677 2.675 0.000 -0.6079 -0.5126 0.4971 16248TIP3 OH213848 10.546 7.695 12.807 0.0625 0.3084 0.0678 16248TIP3 H113849 10.540 7.608 12.767 -0.0186 1.0318 -1.5685 16248TIP3 H213850 10.550 7.755 12.733 -0.2091 1.7366 1.1720 16249TIP3 OH213851 4.519 11.568 2.008 0.0771 -0.1425 0.1652 16249TIP3 H113852 4.511 11.648 2.060 0.3065 -1.2672 2.0359 16249TIP3 H213853 4.603 11.577 1.963 0.1843 0.6005 0.4967 16250TIP3 OH213854 7.319 5.203 1.004 0.0844 0.3587 0.1400 16250TIP3 H113855 7.251 5.268 1.023 -0.4224 -0.3616 0.8594 16250TIP3 H213856 7.317 5.195 0.909 -1.1846 0.0133 0.1663 16251TIP3 OH213857 0.010 0.970 10.661 0.2600 0.3103 0.1698 16251TIP3 H113858 12.225 0.888 10.647 1.5425 -0.3120 -0.5422 16251TIP3 H213859 12.248 0.995 10.751 -3.0617 1.1077 -0.7403 16252TIP3 OH213860 2.245 11.464 13.361 -0.1723 -0.8691 -0.3266 16252TIP3 H113861 2.269 11.397 13.425 -2.1810 0.4249 1.9356 16252TIP3 H213862 2.168 11.429 13.317 -0.4261 -0.5999 -0.0962 16253TIP3 OH213863 9.793 0.521 9.415 -0.6514 0.7872 0.0735 16253TIP3 H113864 9.820 0.434 9.386 0.0974 1.2172 -0.5687 16253TIP3 H213865 9.765 0.509 9.506 0.8809 0.1589 0.4814 16254TIP3 OH213866 3.999 10.831 12.743 -0.1140 0.5255 0.2032 16254TIP3 H113867 4.084 10.868 12.720 -0.1601 -0.2566 -1.3482 16254TIP3 H213868 3.996 10.748 12.696 -1.6584 0.4570 0.3844 16255TIP3 OH213869 5.323 12.253 3.133 -0.0030 -0.0695 -0.3514 16255TIP3 H113870 5.265 0.013 3.059 3.3784 1.4116 -2.8364 16255TIP3 H213871 5.361 12.168 3.109 -0.8312 -0.8812 1.0999 16256TIP3 OH213872 1.408 10.010 4.544 -0.0652 0.2260 -0.0925 16256TIP3 H113873 1.353 9.932 4.554 1.1312 -0.4866 1.5590 16256TIP3 H213874 1.346 10.083 4.538 -1.2191 -0.6273 0.8890 16257TIP3 OH213875 12.137 6.422 4.805 -0.2700 0.6561 -0.3179 16257TIP3 H113876 12.051 6.445 4.769 -0.6611 0.9513 0.7630 16257TIP3 H213877 12.152 6.332 4.778 -1.5891 0.1011 0.6784 16258TIP3 OH213878 7.158 3.244 1.780 0.1040 -0.2472 -0.3634 16258TIP3 H113879 7.252 3.225 1.782 0.2568 0.4150 -0.8694 16258TIP3 H213880 7.140 3.266 1.689 -0.0956 1.7546 0.1051 16259TIP3 OH213881 9.794 0.171 4.515 -0.2519 0.0547 0.1376 16259TIP3 H113882 9.853 0.228 4.466 -0.5461 0.4113 0.1965 16259TIP3 H213883 9.713 0.221 4.522 -0.7653 -0.6686 -0.4724 16260TIP3 OH213884 6.354 8.210 1.767 -0.4516 -0.5563 -0.4078 16260TIP3 H113885 6.281 8.245 1.818 -1.7979 -2.9286 -0.5594 16260TIP3 H213886 6.386 8.284 1.717 -2.1240 0.7803 0.4037 16261TIP3 OH213887 4.581 0.953 10.592 0.3700 0.0825 0.1150 16261TIP3 H113888 4.597 0.871 10.545 0.3405 -0.1581 0.5215 16261TIP3 H213889 4.658 1.007 10.572 1.5222 -0.8903 1.6773 16262TIP3 OH213890 11.693 1.434 0.860 -0.1451 0.1747 0.4247 16262TIP3 H113891 11.601 1.430 0.834 -0.3051 -0.8182 1.0791 16262TIP3 H213892 11.691 1.431 0.956 0.5412 0.8461 0.4688 16263TIP3 OH213893 12.103 8.368 13.448 0.3079 0.1598 -0.3119 16263TIP3 H113894 12.025 8.401 13.493 -0.3467 -1.4906 -0.1506 16263TIP3 H213895 12.083 8.377 13.355 0.2425 0.4302 -0.2725 16264TIP3 OH213896 10.024 1.011 0.426 -0.2411 0.3676 0.0845 16264TIP3 H113897 10.095 0.955 0.460 -0.8546 -0.8559 -0.6088 16264TIP3 H213898 9.993 1.058 0.503 -0.1106 -0.7072 0.8248 16265TIP3 OH213899 0.060 4.844 2.933 1.2394 0.0852 -0.2317 16265TIP3 H113900 0.046 4.751 2.913 1.9314 0.4117 -2.4860 16265TIP3 H213901 0.048 4.889 2.850 4.6957 1.5941 -0.0934 16266TIP3 OH213902 8.681 5.552 12.930 -0.3721 0.0165 0.3528 16266TIP3 H113903 8.730 5.607 12.992 1.9799 -0.8733 -0.6156 16266TIP3 H213904 8.709 5.583 12.844 0.2876 -2.0189 -0.2126 16267TIP3 OH213905 0.565 2.697 3.352 -0.2951 0.0862 -0.1716 16267TIP3 H113906 0.482 2.668 3.315 -0.3423 0.2184 -0.1700 16267TIP3 H213907 0.583 2.635 3.423 -0.3269 -0.0202 -0.2574 16268TIP3 OH213908 10.803 11.352 12.549 -0.8105 0.5508 0.1613 16268TIP3 H113909 10.817 11.445 12.568 0.6003 0.5987 -0.8998 16268TIP3 H213910 10.891 11.318 12.533 -1.3894 -0.7768 -0.2958 16269TIP3 OH213911 3.462 11.910 11.120 0.4989 -0.0378 -0.1917 16269TIP3 H113912 3.480 11.896 11.213 0.0214 -0.4965 -0.1673 16269TIP3 H213913 3.399 11.842 11.097 -0.7915 1.1779 -0.4100 16270TIP3 OH213914 4.506 5.675 2.726 -0.0748 0.3080 -0.0490 16270TIP3 H113915 4.602 5.678 2.727 -0.1084 1.8469 0.3348 16270TIP3 H213916 4.484 5.605 2.787 0.7964 0.1523 0.0984 16271TIP3 OH213917 11.698 4.233 0.185 -0.2841 -0.4652 0.3107 16271TIP3 H113918 11.621 4.260 0.136 -0.2528 0.1838 0.6104 16271TIP3 H213919 11.671 4.237 0.276 0.1519 -0.0485 0.4292 16272TIP3 OH213920 8.876 9.208 4.695 -0.2338 0.5887 0.1360 16272TIP3 H113921 8.926 9.140 4.739 0.7486 -1.2144 -3.3811 16272TIP3 H213922 8.925 9.226 4.615 -1.5775 4.0182 -0.0922 16273TIP3 OH213923 11.470 11.706 4.110 -0.0863 -0.5396 0.7026 16273TIP3 H113924 11.435 11.637 4.053 -0.4888 0.7760 -0.7108 16273TIP3 H213925 11.563 11.686 4.116 -0.1017 -0.9047 -0.1370 16274TIP3 OH213926 12.096 5.293 13.753 -0.2853 0.4626 1.0500 16274TIP3 H113927 12.189 5.303 13.734 -0.5587 -0.1499 -0.8567 16274TIP3 H213928 12.071 5.213 13.707 -1.9426 1.1081 0.7721 16275TIP3 OH213929 1.769 0.757 4.093 -0.2636 -0.0914 0.3069 16275TIP3 H113930 1.676 0.743 4.109 -1.4056 0.0426 -4.7078 16275TIP3 H213931 1.782 0.850 4.109 -1.7904 0.5167 -1.5967 16276TIP3 OH213932 8.204 9.426 4.520 0.1346 0.2106 -0.2967 16276TIP3 H113933 8.114 9.394 4.514 0.3079 -0.1679 -0.9552 16276TIP3 H213934 8.226 9.453 4.431 2.3232 -4.2897 -1.4439 16277TIP3 OH213935 5.970 2.231 11.181 -0.2988 0.2857 0.0674 16277TIP3 H113936 5.960 2.195 11.092 -0.7849 2.1284 -0.6607 16277TIP3 H213937 5.913 2.176 11.235 0.0923 -0.9422 -0.7168 16278TIP3 OH213938 5.611 0.357 3.130 0.2467 -1.1951 0.4695 16278TIP3 H113939 5.666 0.399 3.196 0.7928 -0.0810 -0.6579 16278TIP3 H213940 5.661 0.280 3.103 2.4039 0.8883 -2.0504 16279TIP3 OH213941 2.307 4.584 1.281 -0.4149 0.4490 0.2957 16279TIP3 H113942 2.352 4.525 1.341 -1.7907 -1.2582 -0.2596 16279TIP3 H213943 2.333 4.671 1.309 2.1987 -0.4062 0.7545 16280TIP3 OH213944 9.056 12.069 13.350 0.2955 -0.5303 -0.3531 16280TIP3 H113945 9.055 12.163 13.368 -1.7156 -0.7221 0.8612 16280TIP3 H213946 9.129 12.056 13.290 0.9908 1.7115 -0.0535 16281TIP3 OH213947 12.216 11.818 1.748 -0.7872 0.2359 -0.1944 16281TIP3 H113948 12.175 11.900 1.774 -2.4538 -0.6054 -0.0124 16281TIP3 H213949 12.203 11.813 1.653 -0.2569 0.3893 -0.2813 16282TIP3 OH213950 10.281 9.171 12.283 0.0957 -0.0384 -0.0444 16282TIP3 H113951 10.308 9.081 12.297 1.3961 0.0620 -1.6509 16282TIP3 H213952 10.314 9.219 12.359 -0.5292 -0.8771 0.7720 16283TIP3 OH213953 1.892 0.820 12.897 0.3738 -0.1298 0.4975 16283TIP3 H113954 1.945 0.844 12.973 -1.3457 1.7483 1.1873 16283TIP3 H213955 1.868 0.903 12.857 -0.5921 -1.0012 -0.8020 16284TIP3 OH213956 3.507 5.823 8.978 -0.3816 -0.3156 -0.1038 16284TIP3 H113957 3.509 5.727 8.971 0.1067 -0.2073 -1.9059 16284TIP3 H213958 3.599 5.848 8.984 -0.4791 0.0765 -0.2675 16285TIP3 OH213959 11.024 7.997 11.020 0.1319 -0.3705 0.4665 16285TIP3 H113960 10.991 8.075 10.976 2.1077 0.2324 -0.0625 16285TIP3 H213961 10.978 7.995 11.104 -1.3510 0.2558 -0.2979 16286TIP3 OH213962 0.214 0.492 11.088 0.4353 -0.1983 0.0180 16286TIP3 H113963 0.191 0.544 11.011 -0.8559 -1.4543 -0.4827 16286TIP3 H213964 0.298 0.453 11.065 0.5320 0.2039 -0.3422 16287TIP3 OH213965 6.830 10.263 2.673 -0.1066 0.0635 -0.4503 16287TIP3 H113966 6.769 10.335 2.656 0.0026 -0.2027 -2.1312 16287TIP3 H213967 6.843 10.264 2.768 -0.7073 1.7553 -0.3604 16288TIP3 OH213968 8.132 4.794 11.228 -0.3879 -0.0752 0.0242 16288TIP3 H113969 8.077 4.716 11.237 -1.0314 0.4076 0.3937 16288TIP3 H213970 8.071 4.864 11.204 0.0962 0.4356 0.2517 16289TIP3 OH213971 11.096 7.476 0.673 0.1302 -0.0200 -0.1509 16289TIP3 H113972 11.110 7.405 0.611 -1.7291 0.2301 -0.9326 16289TIP3 H213973 11.066 7.433 0.753 1.3398 -0.2537 0.1987 16290TIP3 OH213974 1.788 3.367 3.738 -0.7603 0.2704 -0.4731 16290TIP3 H113975 1.829 3.345 3.654 -0.5727 0.9655 -0.5702 16290TIP3 H213976 1.721 3.300 3.750 -0.5802 -0.0169 -1.0274 16291TIP3 OH213977 7.215 3.167 3.220 -0.6591 0.3023 -0.2385 16291TIP3 H113978 7.130 3.124 3.209 -0.9592 0.3919 1.4968 16291TIP3 H213979 7.266 3.139 3.144 -0.9278 -2.8965 0.6202 16292TIP3 OH213980 0.906 11.324 0.275 0.1361 0.1548 -0.2890 16292TIP3 H113981 0.844 11.256 0.299 0.2273 0.4130 0.6957 16292TIP3 H213982 0.906 11.324 0.179 -0.8842 -0.2897 -0.2931 16293TIP3 OH213983 7.997 10.616 2.246 -0.4278 -0.7096 -0.4250 16293TIP3 H113984 8.032 10.690 2.297 2.2659 -2.0756 -0.0799 16293TIP3 H213985 7.936 10.572 2.305 -3.7111 2.2148 -1.3024 16294TIP3 OH213986 5.749 9.345 9.786 0.0962 -0.2411 -0.2934 16294TIP3 H113987 5.833 9.388 9.800 -1.0763 2.2338 -0.3631 16294TIP3 H213988 5.763 9.289 9.710 1.0172 2.2095 -2.0342 16295TIP3 OH213989 4.659 11.299 9.307 -0.0874 0.3659 -0.1960 16295TIP3 H113990 4.752 11.303 9.327 -0.0004 0.7534 -0.6524 16295TIP3 H213991 4.653 11.322 9.214 -0.7037 1.0293 -0.0056 16296TIP3 OH213992 11.241 5.221 11.046 0.1789 -0.0147 -0.3552 16296TIP3 H113993 11.230 5.258 11.133 1.3159 1.3128 -0.7296 16296TIP3 H213994 11.197 5.136 11.050 1.1876 -0.5007 1.8440 16297TIP3 OH213995 5.251 10.592 14.028 -0.5407 -0.0894 -0.0663 16297TIP3 H113996 5.290 10.670 13.990 0.3679 -1.0071 -1.0784 16297TIP3 H213997 5.191 10.560 13.960 -0.2537 -0.7529 -0.0082 16298TIP3 OH213998 7.907 5.732 3.883 -0.3338 0.0679 -0.1920 16298TIP3 H113999 7.928 5.678 3.807 0.6862 2.0113 -1.3927 16298TIP3 H214000 7.817 5.707 3.906 0.6635 -3.3560 0.4963 16299TIP3 OH214001 6.740 2.367 13.277 -0.3251 0.1787 -0.5474 16299TIP3 H114002 6.760 2.458 13.298 0.9879 -0.3874 0.8567 16299TIP3 H214003 6.652 2.353 13.313 -1.1785 1.2781 -2.1260 16300TIP3 OH214004 8.333 11.209 3.523 0.1192 -0.0530 -0.6811 16300TIP3 H114005 8.316 11.148 3.452 0.9264 1.2732 -2.0632 16300TIP3 H214006 8.427 11.227 3.518 0.4174 -0.7651 1.4407 16301TIP3 OH214007 0.437 5.720 13.991 0.3862 -0.1751 0.2325 16301TIP3 H114008 0.476 5.806 14.001 0.5342 -0.4027 2.0431 16301TIP3 H214009 0.511 5.660 13.992 0.3002 -0.3249 -1.2379 16302TIP3 OH214010 4.660 3.230 5.221 0.2729 -0.6055 0.0752 16302TIP3 H114011 4.589 3.185 5.175 0.5980 0.3334 -1.4059 16302TIP3 H214012 4.651 3.203 5.312 -1.3301 -1.3346 -0.2772 16303TIP3 OH214013 9.930 3.325 5.491 -0.7384 0.2828 0.0065 16303TIP3 H114014 9.890 3.342 5.406 1.3392 -0.3060 -1.1772 16303TIP3 H214015 10.008 3.381 5.493 -0.6608 0.1726 1.4648 16304TIP3 OH214016 5.931 0.533 3.692 -0.1488 -0.3989 -0.0723 16304TIP3 H114017 5.952 0.440 3.687 -2.4266 -0.9551 -0.1097 16304TIP3 H214018 5.840 0.539 3.664 0.0353 1.8969 -0.3795 16305TIP3 OH214019 0.944 9.997 13.712 0.2932 0.3172 0.1569 16305TIP3 H114020 1.016 9.934 13.725 1.0135 1.3307 1.2655 16305TIP3 H214021 0.980 10.062 13.652 1.0290 1.8346 2.1143 16306TIP3 OH214022 9.034 4.905 4.408 0.0078 -0.1496 -0.0552 16306TIP3 H114023 9.016 4.812 4.413 -0.6182 -0.0950 -1.0385 16306TIP3 H214024 9.104 4.920 4.472 1.9590 -1.7604 -1.6659 16307TIP3 OH214025 0.577 9.405 9.175 0.1378 0.0277 0.2102 16307TIP3 H114026 0.659 9.428 9.219 -0.4645 0.6927 1.0099 16307TIP3 H214027 0.604 9.377 9.087 1.4008 -1.7210 1.1033 16308TIP3 OH214028 8.648 0.973 12.905 -0.2682 -0.3229 -0.0499 16308TIP3 H114029 8.612 0.886 12.925 0.0010 -0.6863 -1.1223 16308TIP3 H214030 8.659 0.973 12.810 -2.7447 1.8281 -0.4561 16309TIP3 OH214031 1.387 1.126 13.564 0.1558 -0.2878 0.4826 16309TIP3 H114032 1.452 1.056 13.566 0.3820 -0.0794 2.2737 16309TIP3 H214033 1.432 1.201 13.603 0.3492 1.3142 -2.5159 16310TIP3 OH214034 5.226 2.376 11.039 0.4761 -0.4961 -0.1031 16310TIP3 H114035 5.258 2.408 10.954 -0.3078 0.7264 0.0377 16310TIP3 H214036 5.238 2.281 11.035 1.7808 -0.3282 -1.0162 16311TIP3 OH214037 12.117 1.550 0.745 -0.8349 0.2904 0.6417 16311TIP3 H114038 12.144 1.625 0.691 -0.3501 -1.0778 -1.1062 16311TIP3 H214039 12.200 1.514 0.778 -1.0105 0.0289 0.7915 16312TIP3 OH214040 11.822 7.668 11.363 0.5365 -0.6506 -0.2155 16312TIP3 H114041 11.729 7.644 11.355 0.5531 -0.5855 -0.6155 16312TIP3 H214042 11.859 7.602 11.423 -0.0862 0.1827 1.1460 16313TIP3 OH214043 0.321 6.783 12.080 0.1170 -0.1705 0.1998 16313TIP3 H114044 0.331 6.824 12.167 0.0880 0.6654 -0.1822 16313TIP3 H214045 0.241 6.821 12.045 -0.4063 -1.2544 0.1973 16314TIP3 OH214046 1.132 1.072 14.207 0.0381 -0.4230 0.6336 16314TIP3 H114047 1.130 1.165 14.228 -0.3509 -0.5399 1.1305 16314TIP3 H214048 1.134 1.028 0.059 -0.4265 -0.8809 0.4143 16315TIP3 OH214049 11.079 3.292 3.591 -0.0944 -0.6302 0.3218 16315TIP3 H114050 11.154 3.234 3.587 -1.4806 -2.5594 0.7317 16315TIP3 H214051 11.116 3.380 3.588 2.0382 -1.4934 -1.3704 16316TIP3 OH214052 1.706 1.000 2.437 0.3890 0.1796 0.1506 16316TIP3 H114053 1.794 1.030 2.458 0.5814 0.3399 -0.8566 16316TIP3 H214054 1.652 1.079 2.438 0.2520 0.0879 0.7192 16317TIP3 OH214055 0.253 11.923 10.595 -0.5475 -0.5698 -0.2081 16317TIP3 H114056 0.225 11.836 10.622 0.8521 -1.2106 -0.7390 16317TIP3 H214057 0.304 11.957 10.668 0.9713 -1.2158 -0.9268 16318TIP3 OH214058 7.645 5.242 7.338 -0.2644 0.1699 -0.7841 16318TIP3 H114059 7.627 5.306 7.269 -1.2523 0.9134 0.1338 16318TIP3 H214060 7.570 5.248 7.397 1.1625 0.5034 1.0720 16319TIP3 OH214061 9.156 9.916 14.095 -0.1963 0.2510 0.1067 16319TIP3 H114062 9.143 9.967 14.175 -0.8922 -1.0440 0.8561 16319TIP3 H214063 9.160 9.981 14.026 -0.6520 1.3489 1.0731 16320TIP3 OH214064 6.081 10.199 12.808 -0.1204 -0.7041 -0.2892 16320TIP3 H114065 6.018 10.231 12.743 0.3867 -2.7121 -1.8914 16320TIP3 H214066 6.102 10.110 12.778 2.0286 -0.7866 1.2818 16321TIP3 OH214067 10.859 11.590 10.165 0.5949 -0.2724 0.0096 16321TIP3 H114068 10.896 11.678 10.161 0.5799 -0.3128 -1.6715 16321TIP3 H214069 10.822 11.576 10.078 0.3783 -1.8468 0.3356 16322TIP3 OH214070 6.124 2.620 3.085 0.4675 0.3473 -0.0028 16322TIP3 H114071 6.171 2.646 3.164 -2.7631 -0.0300 2.2352 16322TIP3 H214072 6.135 2.526 3.079 1.5159 0.4903 -0.6410 16323TIP3 OH214073 0.756 9.866 1.184 -0.4875 -0.6984 -0.3265 16323TIP3 H114074 0.674 9.828 1.151 -0.1657 -1.2052 -0.5648 16323TIP3 H214075 0.729 9.924 1.255 -0.9393 -1.9908 0.5974 16324TIP3 OH214076 10.044 11.520 3.695 0.2389 -0.4896 -0.3721 16324TIP3 H114077 9.990 11.443 3.676 -0.1575 -0.4321 0.4761 16324TIP3 H214078 9.991 11.594 3.664 -1.3132 -0.2179 2.5366 16325TIP3 OH214079 6.115 8.038 4.692 -0.2299 -0.0854 0.0391 16325TIP3 H114080 6.022 8.055 4.679 -0.7568 -2.2708 0.5457 16325TIP3 H214081 6.118 7.954 4.736 1.9964 0.1296 0.4129 16326TIP3 OH214082 11.626 1.460 5.180 -0.4771 0.0876 -0.2526 16326TIP3 H114083 11.714 1.494 5.162 0.0858 -0.4393 1.3361 16326TIP3 H214084 11.632 1.367 5.161 -0.5936 -0.0081 0.1747 16327TIP3 OH214085 10.157 1.364 0.191 0.5907 0.4616 0.2697 16327TIP3 H114086 10.121 1.412 0.116 -0.5059 -0.8021 -0.0526 16327TIP3 H214087 10.091 1.375 0.260 -0.1455 -1.2969 -0.1011 16328TIP3 OH214088 6.074 10.118 5.618 -0.7089 0.6414 -0.2996 16328TIP3 H114089 6.144 10.146 5.677 -1.1779 -1.0195 1.1095 16328TIP3 H214090 6.118 10.105 5.534 0.1751 2.0022 -0.0930 16329TIP3 OH214091 6.941 10.699 9.928 -0.7738 0.8372 -0.0958 16329TIP3 H114092 7.011 10.754 9.893 0.5149 -0.5086 0.3025 16329TIP3 H214093 6.886 10.678 9.852 -1.4671 2.8462 -0.2141 16330TIP3 OH214094 7.074 4.279 10.523 0.3920 -0.2888 -0.6051 16330TIP3 H114095 7.034 4.205 10.566 0.7077 0.3987 0.9361 16330TIP3 H214096 7.068 4.351 10.586 0.1983 0.9856 -1.9905 16331TIP3 OH214097 0.033 2.904 0.808 0.2044 -0.2929 -0.4555 16331TIP3 H114098 12.226 2.898 0.876 0.8009 0.5824 0.2472 16331TIP3 H214099 0.080 2.821 0.813 -0.7938 -0.9066 -0.9418 16332TIP3 OH214100 9.318 11.459 12.258 0.2645 -0.0466 0.2281 16332TIP3 H114101 9.223 11.462 12.252 0.1835 -2.1981 -0.4822 16332TIP3 H214102 9.337 11.390 12.321 1.3534 -0.5213 -0.5789 16333TIP3 OH214103 1.403 3.436 2.227 0.3731 0.7791 -0.1882 16333TIP3 H114104 1.479 3.384 2.199 -0.4739 0.2216 -1.5293 16333TIP3 H214105 1.435 3.484 2.304 1.3607 -1.2572 0.7628 16334TIP3 OH214106 1.301 4.431 11.630 -0.3096 0.1204 -0.2107 16334TIP3 H114107 1.282 4.506 11.574 -0.1282 -0.0052 -0.4412 16334TIP3 H214108 1.389 4.403 11.604 -0.7376 -0.7604 -0.7918 16335TIP3 OH214109 4.386 2.274 12.926 -0.6213 0.2398 -0.0462 16335TIP3 H114110 4.299 2.312 12.921 -0.8415 -0.3826 -1.1072 16335TIP3 H214111 4.427 2.294 12.842 -0.8290 -2.0101 -0.7315 16336TIP3 OH214112 5.588 10.523 11.294 0.2011 -0.0581 -0.2401 16336TIP3 H114113 5.626 10.455 11.349 0.8713 0.5534 0.0732 16336TIP3 H214114 5.522 10.565 11.348 0.0657 -0.2016 -0.2952 16337TIP3 OH214115 2.911 1.955 11.700 0.1968 -0.2765 0.4882 16337TIP3 H114116 2.885 1.940 11.791 -0.5229 -1.6054 0.0855 16337TIP3 H214117 2.873 1.882 11.652 1.2461 -0.0272 -0.7668 16338TIP3 OH214118 9.922 2.631 3.831 0.1459 0.2948 -0.1237 16338TIP3 H114119 9.923 2.698 3.762 -0.9226 -0.6164 -1.0596 16338TIP3 H214120 9.896 2.678 3.910 -0.8623 0.9475 -0.8270 16339TIP3 OH214121 3.200 3.357 2.757 -0.1458 0.4197 -0.7359 16339TIP3 H114122 3.163 3.291 2.816 -1.8649 2.6367 0.8333 16339TIP3 H214123 3.291 3.329 2.744 -0.6052 -1.8229 0.4437 16340TIP3 OH214124 3.647 1.278 4.031 -0.1524 0.0589 1.2179 16340TIP3 H114125 3.730 1.323 4.048 -0.6515 1.2416 0.6787 16340TIP3 H214126 3.608 1.267 4.117 0.5945 -0.5858 1.4841 16341TIP3 OH214127 7.525 11.251 9.866 0.2670 0.4193 0.2390 16341TIP3 H114128 7.458 11.241 9.799 0.7175 -2.8702 0.1484 16341TIP3 H214129 7.608 11.250 9.819 0.5618 3.7295 0.4277 16342TIP3 OH214130 4.398 11.048 0.118 -0.0474 0.5359 -0.7807 16342TIP3 H114131 4.449 11.037 0.198 -0.6707 1.0232 -0.2975 16342TIP3 H214132 4.352 10.964 0.108 -0.4970 0.7007 -0.2253 16343TIP3 OH214133 8.954 8.578 10.265 -0.6393 -0.0270 0.5877 16343TIP3 H114134 8.914 8.491 10.269 -0.8784 0.0457 -0.1275 16343TIP3 H214135 8.890 8.636 10.307 -0.2363 -0.2721 1.5674 16344TIP3 OH214136 11.600 0.683 9.748 -0.2568 -0.5005 0.1272 16344TIP3 H114137 11.669 0.663 9.685 -0.4427 0.4914 -0.4174 16344TIP3 H214138 11.645 0.695 9.831 0.1171 -0.8055 -0.0308 16345TIP3 OH214139 8.457 1.656 11.291 0.3999 0.2796 0.3448 16345TIP3 H114140 8.531 1.651 11.230 0.6962 -1.3151 0.7758 16345TIP3 H214141 8.409 1.575 11.277 -0.2242 0.4589 1.3513 16346TIP3 OH214142 7.530 9.425 12.998 -0.0559 0.2094 -0.2964 16346TIP3 H114143 7.498 9.338 13.020 -1.0183 0.6000 -0.0652 16346TIP3 H214144 7.517 9.476 13.079 -2.0750 1.2373 -1.1881 16347TIP3 OH214145 3.483 5.550 1.455 -0.1780 -0.0600 -0.4201 16347TIP3 H114146 3.390 5.571 1.464 0.2506 1.1923 2.1321 16347TIP3 H214147 3.498 5.476 1.515 0.6116 0.4107 -0.0009 16348TIP3 OH214148 4.153 8.186 13.462 -0.2564 0.5963 -0.2485 16348TIP3 H114149 4.066 8.227 13.467 -0.6772 -0.2609 -0.4844 16348TIP3 H214150 4.202 8.243 13.402 -0.3459 1.6186 0.6220 16349TIP3 OH214151 7.659 0.473 1.430 -0.1186 -0.7364 0.0970 16349TIP3 H114152 7.577 0.513 1.401 0.3661 -0.6797 -1.2795 16349TIP3 H214153 7.648 0.459 1.524 -1.5018 -0.2611 0.0168 16350TIP3 OH214154 10.544 9.822 0.237 -0.3035 -0.0313 0.2657 16350TIP3 H114155 10.491 9.876 0.179 -0.8108 -0.9370 -0.1378 16350TIP3 H214156 10.592 9.885 0.292 0.9683 0.8977 -1.7744 16351TIP3 OH214157 3.746 8.400 12.694 0.8306 0.0439 0.4029 16351TIP3 H114158 3.778 8.369 12.610 0.4548 -0.7568 0.5415 16351TIP3 H214159 3.792 8.482 12.709 0.8900 0.2034 -0.5899 16352TIP3 OH214160 2.996 7.883 12.729 -0.1739 -0.1141 -0.0961 16352TIP3 H114161 2.942 7.804 12.734 -0.5750 0.2135 2.8748 16352TIP3 H214162 2.937 7.955 12.751 0.8442 0.6029 0.4261 16353TIP3 OH214163 2.782 2.864 0.354 -0.7354 -0.2793 0.1479 16353TIP3 H114164 2.867 2.879 0.311 -1.4038 -1.7841 -1.8774 16353TIP3 H214165 2.789 2.774 0.388 -1.1368 -0.0055 0.9612 16354TIP3 OH214166 11.637 5.926 1.120 0.2400 -0.2681 0.1354 16354TIP3 H114167 11.699 5.870 1.075 -1.6939 -1.2755 -1.4526 16354TIP3 H214168 11.592 5.867 1.181 -0.5998 -0.0785 -0.2846 16355TIP3 OH214169 3.996 5.526 10.621 0.2958 0.5249 -0.1692 16355TIP3 H114170 4.078 5.561 10.657 -0.3357 1.3382 0.5308 16355TIP3 H214171 3.990 5.438 10.657 0.4753 0.7533 0.4332 16356TIP3 OH214172 6.729 11.311 1.490 0.0847 0.3306 -0.1132 16356TIP3 H114173 6.712 11.254 1.415 -0.0866 -0.7586 0.7329 16356TIP3 H214174 6.744 11.251 1.563 1.3748 1.3541 0.5020 16357TIP3 OH214175 1.240 10.844 0.595 -0.1090 -0.3190 -0.1077 16357TIP3 H114176 1.282 10.828 0.511 -0.9789 -0.8752 -0.4563 16357TIP3 H214177 1.227 10.939 0.599 -1.4555 -0.4172 -1.3187 16358TIP3 OH214178 10.578 5.701 0.408 0.5458 0.0300 -0.2964 16358TIP3 H114179 10.565 5.759 0.333 1.6828 2.4188 1.2274 16358TIP3 H214180 10.490 5.683 0.441 0.0876 -0.3939 -1.6969 16359TIP3 OH214181 0.602 9.996 12.641 -0.2340 0.5499 0.0353 16359TIP3 H114182 0.695 9.987 12.620 -0.1992 -0.1503 0.4667 16359TIP3 H214183 0.602 10.032 12.730 -0.3627 -0.3619 0.4164 16360TIP3 OH214184 4.593 10.058 10.801 0.2753 -0.0306 0.2526 16360TIP3 H114185 4.572 10.148 10.775 -2.2408 -0.7004 -0.3327 16360TIP3 H214186 4.578 10.056 10.896 -1.5726 -0.2293 -0.0009 16361TIP3 OH214187 3.474 4.044 3.069 -0.3550 -0.6253 -0.0330 16361TIP3 H114188 3.418 4.067 2.996 0.6890 -0.3801 -0.7850 16361TIP3 H214189 3.506 3.956 3.048 -0.6662 -0.8787 0.5241 16362TIP3 OH214190 11.548 0.812 13.022 0.2068 -0.0285 0.0619 16362TIP3 H114191 11.573 0.876 13.090 0.5750 0.9856 -0.9895 16362TIP3 H214192 11.630 0.792 12.977 0.0770 -1.1940 0.3057 16363TIP3 OH214193 0.198 1.793 13.381 -0.0036 -0.1251 0.5025 16363TIP3 H114194 0.273 1.830 13.334 1.1195 -0.2982 2.0596 16363TIP3 H214195 0.158 1.733 13.319 0.6169 0.6445 -0.6720 16364TIP3 OH214196 7.238 10.930 9.047 -0.1956 -0.1350 -0.6107 16364TIP3 H114197 7.246 10.835 9.047 0.0333 -0.1686 1.5413 16364TIP3 H214198 7.153 10.947 9.088 0.0227 0.5866 -0.4383 16365TIP3 OH214199 6.629 4.916 0.352 0.2177 -0.2292 -0.4575 16365TIP3 H114200 6.631 4.924 0.257 -0.5880 -2.4854 -0.7148 16365TIP3 H214201 6.707 4.866 0.374 0.5145 0.4700 0.1023 16366TIP3 OH214202 6.200 9.154 1.297 -0.2305 0.1085 0.2502 16366TIP3 H114203 6.129 9.214 1.318 -0.4575 -0.1198 0.1315 16366TIP3 H214204 6.157 9.078 1.258 -0.2390 -1.4149 2.9880 16367TIP3 OH214205 4.479 0.748 9.345 -0.2007 0.2247 -0.4591 16367TIP3 H114206 4.561 0.706 9.320 1.2046 2.2300 0.4984 16367TIP3 H214207 4.430 0.756 9.263 0.4701 -1.1232 -1.0237 16368TIP3 OH214208 11.877 5.459 11.139 0.1860 0.5152 0.3177 16368TIP3 H114209 11.790 5.423 11.120 -1.3624 3.4258 1.2031 16368TIP3 H214210 11.894 5.519 11.066 1.2973 0.3198 0.3935 16369TIP3 OH214211 0.009 1.470 1.280 1.0075 -0.4325 -0.2112 16369TIP3 H114212 0.035 1.538 1.219 -0.6283 0.3517 -0.0848 16369TIP3 H214213 12.228 1.517 1.352 2.9926 -1.3035 1.6477 16370TIP3 OH214214 5.684 4.057 2.123 -0.8361 0.1434 -0.4859 16370TIP3 H114215 5.610 4.104 2.161 -0.5821 -0.0370 0.2487 16370TIP3 H214216 5.649 3.969 2.105 -0.8191 0.0790 -0.2043 16371TIP3 OH214217 3.601 2.165 3.255 -0.6651 0.0370 -0.3555 16371TIP3 H114218 3.547 2.093 3.223 0.0177 0.0537 -1.6142 16371TIP3 H214219 3.541 2.238 3.266 -1.1416 -0.3617 -0.2792 16372TIP3 OH214220 2.988 5.002 3.381 0.3271 0.3579 0.1585 16372TIP3 H114221 2.907 5.004 3.330 -0.9737 -0.4719 2.0568 16372TIP3 H214222 2.997 5.091 3.416 -1.1108 -0.0826 1.8096 16373TIP3 OH214223 3.088 6.532 11.225 -0.3439 -0.3971 0.0853 16373TIP3 H114224 3.165 6.582 11.197 0.6259 -1.5031 0.6888 16373TIP3 H214225 3.026 6.541 11.153 -0.3267 1.8844 0.2738 16374TIP3 OH214226 8.570 0.919 0.979 -0.4907 0.0876 -0.0059 16374TIP3 H114227 8.630 0.968 0.923 1.2205 -1.0880 0.7297 16374TIP3 H214228 8.499 0.891 0.921 -0.3179 1.4480 -0.9014 16375TIP3 OH214229 7.632 11.044 3.203 -0.5046 -0.2055 -0.1428 16375TIP3 H114230 7.646 11.134 3.174 -0.9910 -0.2136 -0.4020 16375TIP3 H214231 7.537 11.034 3.207 -0.5061 0.3143 3.1109 16376TIP3 OH214232 5.979 6.367 9.746 0.9406 0.0003 0.5742 16376TIP3 H114233 5.959 6.332 9.659 0.0114 1.2007 0.2719 16376TIP3 H214234 5.960 6.295 9.806 -0.5113 -0.1857 -0.0640 16377TIP3 OH214235 10.080 8.598 4.006 0.3484 0.3730 -0.0762 16377TIP3 H114236 10.054 8.541 3.934 0.5596 -0.4682 0.5098 16377TIP3 H214237 10.156 8.555 4.045 0.7752 1.2733 0.1075 16378TIP3 OH214238 0.529 2.793 4.738 -0.2627 0.6059 0.1081 16378TIP3 H114239 0.584 2.722 4.704 -0.2541 0.2625 0.8294 16378TIP3 H214240 0.587 2.842 4.797 1.0686 3.7643 -3.4070 16379TIP3 OH214241 7.724 3.013 13.779 0.2688 0.3373 0.0101 16379TIP3 H114242 7.703 3.090 13.831 -1.4417 0.0605 -0.2167 16379TIP3 H214243 7.810 3.031 13.742 -0.6894 2.7610 -1.2064 16380TIP3 OH214244 11.713 1.058 3.862 0.0475 -0.4582 -0.0192 16380TIP3 H114245 11.634 1.047 3.809 0.2507 3.3400 -1.3763 16380TIP3 H214246 11.784 1.027 3.806 -0.1340 -0.5966 -0.1755 16381TIP3 OH214247 3.937 10.022 4.497 -0.6543 0.1051 -0.0267 16381TIP3 H114248 4.016 10.031 4.549 1.4752 -2.2631 -2.5727 16381TIP3 H214249 3.939 10.096 4.436 1.1308 -1.2819 -1.7842 16382TIP3 OH214250 6.039 0.922 13.564 -0.4127 -0.0060 0.2999 16382TIP3 H114251 6.005 0.837 13.534 -0.9178 0.1709 0.3609 16382TIP3 H214252 6.023 0.981 13.491 0.0385 0.0107 0.2180 16383TIP3 OH214253 6.307 3.722 12.098 -0.2243 -0.1379 0.5533 16383TIP3 H114254 6.292 3.794 12.036 -0.3830 -0.0637 0.6771 16383TIP3 H214255 6.382 3.750 12.150 0.7962 -0.8028 -0.5115 16384TIP3 OH214256 9.710 11.685 11.532 -0.3432 0.1767 -0.6647 16384TIP3 H114257 9.739 11.721 11.448 0.1569 1.1876 -0.0937 16384TIP3 H214258 9.721 11.758 11.593 4.3445 -1.8066 1.3836 16385TIP3 OH214259 0.596 9.168 9.853 0.3656 -0.2241 0.2485 16385TIP3 H114260 0.643 9.111 9.913 -2.1357 -1.9341 0.7509 16385TIP3 H214261 0.570 9.111 9.780 -1.5480 0.4060 0.3845 16386TIP3 OH214262 11.564 6.019 2.207 0.0120 -0.0117 -0.1227 16386TIP3 H114263 11.576 6.067 2.289 -0.4271 0.5564 -0.3861 16386TIP3 H214264 11.476 5.982 2.214 -0.0033 -0.0082 -0.3206 16387TIP3 OH214265 4.026 0.791 11.514 -0.4826 0.2566 0.3010 16387TIP3 H114266 4.053 0.807 11.423 -1.0410 0.0483 0.0912 16387TIP3 H214267 3.955 0.853 11.529 -0.2410 0.4480 0.6780 16388TIP3 OH214268 2.616 11.248 4.254 0.1654 -0.0604 -0.0161 16388TIP3 H114269 2.555 11.316 4.283 2.0848 1.9753 -0.3963 16388TIP3 H214270 2.564 11.189 4.201 -1.1422 2.7277 -2.0504 16389TIP3 OH214271 1.287 5.514 1.981 0.0054 0.5011 -0.4045 16389TIP3 H114272 1.313 5.462 2.057 -0.5759 -2.2984 -2.0068 16389TIP3 H214273 1.356 5.499 1.917 0.1653 2.3159 -0.7177 16390TIP3 OH214274 11.904 1.440 3.040 -0.4292 0.2429 0.0053 16390TIP3 H114275 11.964 1.510 3.014 0.2619 0.4157 1.9124 16390TIP3 H214276 11.843 1.483 3.101 0.0992 -0.8252 1.3208 16391TIP3 OH214277 6.364 9.294 13.175 -0.0231 -0.2101 -0.0564 16391TIP3 H114278 6.327 9.375 13.142 0.9237 -0.1678 -1.0600 16391TIP3 H214279 6.422 9.320 13.246 -0.3178 -0.0913 0.1432 16392TIP3 OH214280 11.514 8.766 12.887 0.0653 0.5578 0.5574 16392TIP3 H114281 11.607 8.758 12.864 -0.1024 -0.6886 0.2538 16392TIP3 H214282 11.467 8.744 12.807 -0.5202 2.5136 0.3057 16393TIP3 OH214283 2.601 7.909 11.175 0.3328 -0.2266 0.1831 16393TIP3 H114284 2.597 7.880 11.266 0.3261 -0.1078 0.2215 16393TIP3 H214285 2.661 7.983 11.176 0.9671 -0.7335 -0.0458 16394TIP3 OH214286 1.599 1.585 11.760 -0.1993 -0.2254 -0.0977 16394TIP3 H114287 1.644 1.623 11.835 -0.1151 -2.5880 1.1297 16394TIP3 H214288 1.530 1.531 11.798 -1.3759 -0.0019 -1.8063 16395TIP3 OH214289 4.818 3.532 11.235 0.1993 0.0207 -0.2542 16395TIP3 H114290 4.746 3.483 11.195 -0.8940 0.9305 0.5089 16395TIP3 H214291 4.774 3.598 11.290 1.6230 0.1179 0.8311 16396TIP3 OH214292 10.555 3.481 11.032 0.2389 0.2158 0.5097 16396TIP3 H114293 10.502 3.495 11.111 -1.4128 -1.7268 -0.1556 16396TIP3 H214294 10.507 3.525 10.962 1.5530 1.6941 0.4937 16397TIP3 OH214295 6.100 7.876 10.239 -0.1811 0.2147 0.5064 16397TIP3 H114296 6.191 7.893 10.216 -0.1391 -0.4621 0.1560 16397TIP3 H214297 6.084 7.786 10.210 -0.8995 0.2568 0.7494 16398TIP3 OH214298 6.772 8.332 10.949 0.5785 -0.3666 0.8137 16398TIP3 H114299 6.710 8.317 11.020 -1.9115 0.3344 -1.0782 16398TIP3 H214300 6.737 8.408 10.903 2.0828 -0.8080 -1.1760 16399TIP3 OH214301 10.134 3.998 0.162 -0.1101 -0.0555 -0.4009 16399TIP3 H114302 10.108 4.087 0.137 -0.7639 -0.1486 -0.0878 16399TIP3 H214303 10.218 4.008 0.207 -1.5357 0.7998 2.2746 16400TIP3 OH214304 6.967 8.194 2.367 0.3542 0.3655 -0.1253 16400TIP3 H114305 7.054 8.236 2.361 0.7581 -0.5801 -1.1589 16400TIP3 H214306 6.978 8.126 2.433 0.4389 0.1750 -0.3336 16401TIP3 OH214307 3.086 8.953 12.676 0.2769 -0.0103 0.1545 16401TIP3 H114308 3.090 8.875 12.731 0.1732 0.3318 0.6570 16401TIP3 H214309 3.023 8.932 12.607 0.6340 -0.5530 -0.0100 16402TIP3 OH214310 11.032 7.650 12.804 0.5340 0.1433 0.1841 16402TIP3 H114311 11.062 7.674 12.892 -0.1085 0.0031 0.4424 16402TIP3 H214312 11.091 7.697 12.745 -1.7754 4.0200 0.6104 16403TIP3 OH214313 8.067 11.363 3.325 -0.4777 0.1029 -0.4076 16403TIP3 H114314 8.142 11.361 3.265 0.7687 0.0284 1.0803 16403TIP3 H214315 8.053 11.271 3.349 0.0970 0.2695 0.6365 16404TIP3 OH214316 7.774 10.412 2.054 0.3197 -0.2540 -0.2689 16404TIP3 H114317 7.789 10.399 2.148 -0.1500 -3.7349 -0.5752 16404TIP3 H214318 7.854 10.456 2.024 1.4545 -1.0629 1.3953 16405TIP3 OH214319 10.225 0.036 11.122 0.2238 0.4831 -0.1007 16405TIP3 H114320 10.184 12.258 11.199 0.3373 0.2503 -0.1565 16405TIP3 H214321 10.316 0.050 11.147 -0.2200 2.4215 0.5511 16406TIP3 OH214322 2.766 8.836 2.541 -0.0441 0.2394 0.2049 16406TIP3 H114323 2.778 8.789 2.459 1.0011 1.4860 -0.4000 16406TIP3 H214324 2.706 8.782 2.592 -0.6486 -0.5915 -1.3424 16407TIP3 OH214325 11.671 8.423 10.935 -0.4234 1.0196 0.3541 16407TIP3 H114326 11.617 8.360 10.983 2.2836 -0.4611 1.6862 16407TIP3 H214327 11.748 8.435 10.990 2.3772 0.0890 -2.9966 16408TIP3 OH214328 10.760 6.743 5.088 -0.1261 0.2746 0.7899 16408TIP3 H114329 10.850 6.712 5.080 -0.6562 -0.8506 -1.9268 16408TIP3 H214330 10.709 6.665 5.110 -0.6319 0.6323 0.9064 16409TIP3 OH214331 1.369 11.728 4.305 -0.0509 0.0730 -0.4631 16409TIP3 H114332 1.449 11.716 4.253 -0.0975 0.9307 -0.7439 16409TIP3 H214333 1.385 11.679 4.386 0.7681 0.2516 -0.5093 16410TIP3 OH214334 9.470 4.197 10.105 0.2429 0.0679 1.2226 16410TIP3 H114335 9.513 4.144 10.039 0.3609 1.0242 0.5068 16410TIP3 H214336 9.523 4.185 10.184 -0.1646 -1.4420 1.2859 16411TIP3 OH214337 9.333 0.249 13.812 0.1513 -0.2183 -0.9294 16411TIP3 H114338 9.330 0.336 13.772 -0.3661 0.8461 1.2445 16411TIP3 H214339 9.422 0.218 13.796 1.0790 1.7191 0.1632 16412TIP3 OH214340 2.510 1.173 2.007 0.0085 -0.0423 -0.1481 16412TIP3 H114341 2.459 1.183 2.087 -0.6960 -0.3839 -0.5414 16412TIP3 H214342 2.449 1.195 1.937 1.0569 1.8061 -0.5419 16413TIP3 OH214343 4.932 2.027 12.635 -0.6934 -0.1269 0.0502 16413TIP3 H114344 4.909 1.937 12.612 1.2511 -0.3703 -1.0659 16413TIP3 H214345 4.972 2.020 12.722 -1.9070 -0.1044 0.6335 16414TIP3 OH214346 7.753 3.581 0.267 -0.1106 0.1108 -0.3186 16414TIP3 H114347 7.696 3.644 0.223 0.3275 0.4521 -0.4001 16414TIP3 H214348 7.821 3.634 0.308 -0.1385 -0.2542 0.2185 16415TIP3 OH214349 11.836 5.216 1.905 -0.1082 -0.1874 0.6396 16415TIP3 H114350 11.793 5.130 1.912 0.3902 -0.6097 -1.1257 16415TIP3 H214351 11.929 5.196 1.909 0.0191 0.5612 2.6808 16416TIP3 OH214352 8.087 10.395 2.827 -0.3473 -1.0108 -0.2912 16416TIP3 H114353 8.123 10.395 2.916 0.9187 -0.3108 -0.7897 16416TIP3 H214354 7.992 10.398 2.841 -0.1649 -0.4467 1.0358 16417TIP3 OH214355 7.818 7.195 14.144 -0.1434 0.3016 0.1746 16417TIP3 H114356 7.735 7.151 14.160 1.2445 -2.3623 0.5188 16417TIP3 H214357 7.812 7.225 14.053 -0.9773 -1.0941 -0.2543 16418TIP3 OH214358 3.959 8.688 1.324 0.4426 0.0965 0.2344 16418TIP3 H114359 3.902 8.752 1.280 -0.0267 0.3840 1.2315 16418TIP3 H214360 4.047 8.720 1.308 0.3019 0.0423 -0.7232 16419TIP3 OH214361 10.648 8.175 4.213 -0.1702 0.5569 0.5215 16419TIP3 H114362 10.732 8.196 4.171 -0.5907 0.6576 -0.2819 16419TIP3 H214363 10.587 8.163 4.140 -1.7298 3.9181 1.0625 16420TIP3 OH214364 11.632 1.830 1.822 -0.5536 0.2707 -0.5228 16420TIP3 H114365 11.542 1.832 1.853 0.4032 0.6352 2.5857 16420TIP3 H214366 11.684 1.816 1.901 2.1980 1.3131 -2.0123 16421TIP3 OH214367 1.787 9.792 2.247 -0.3457 -0.5657 0.4742 16421TIP3 H114368 1.719 9.817 2.310 -0.1598 -0.8486 0.7923 16421TIP3 H214369 1.738 9.764 2.169 -0.5964 -0.8503 0.7327 16422TIP3 OH214370 3.344 7.547 11.210 0.5693 -0.3516 -0.2168 16422TIP3 H114371 3.407 7.479 11.185 0.8526 0.1941 -1.0761 16422TIP3 H214372 3.375 7.579 11.295 0.5283 -1.1773 0.1111 16423TIP3 OH214373 0.869 6.426 0.737 0.2305 -0.0084 0.4793 16423TIP3 H114374 0.896 6.341 0.701 -0.0334 0.4081 -0.7635 16423TIP3 H214375 0.781 6.440 0.701 0.2378 0.7563 0.7392 16424TIP3 OH214376 8.412 3.449 0.700 0.8514 0.2533 0.0999 16424TIP3 H114377 8.399 3.354 0.704 0.8061 0.1870 -1.2300 16424TIP3 H214378 8.380 3.474 0.614 1.0616 1.4564 0.3541 16425TIP3 OH214379 1.077 10.470 10.951 0.2171 0.7104 0.0626 16425TIP3 H114380 1.055 10.379 10.973 -0.1699 1.0649 1.2320 16425TIP3 H214381 1.051 10.479 10.859 -0.3947 -0.1564 0.1352 16426TIP3 OH214382 4.867 3.489 4.111 -0.3137 0.0620 -0.4887 16426TIP3 H114383 4.938 3.553 4.104 -0.0254 -0.2575 -0.4846 16426TIP3 H214384 4.870 3.440 4.029 0.0249 -0.5241 -0.1291 16427TIP3 OH214385 4.439 4.094 10.548 -0.3223 -0.4233 -0.7550 16427TIP3 H114386 4.374 4.159 10.521 -0.9281 -1.4735 -1.8921 16427TIP3 H214387 4.429 4.087 10.643 -0.5650 0.7856 -0.6786 16428TIP3 OH214388 1.311 11.720 10.372 -0.2553 -0.1279 0.3864 16428TIP3 H114389 1.288 11.812 10.381 -0.8991 -0.2487 0.0414 16428TIP3 H214390 1.317 11.687 10.462 1.0355 0.4897 0.5539 16429TIP3 OH214391 7.102 0.834 0.326 -0.1351 -0.8880 -0.2376 16429TIP3 H114392 7.195 0.814 0.325 -0.1398 -1.0111 -2.0133 16429TIP3 H214393 7.093 0.901 0.394 1.6753 0.8720 -1.5891 16430TIP3 OH214394 0.447 10.975 12.854 0.1133 0.2316 0.0028 16430TIP3 H114395 0.470 10.914 12.923 -2.1111 0.3229 0.9369 16430TIP3 H214396 0.444 10.923 12.775 1.2022 -0.2010 0.2346 16431TIP3 OH214397 9.657 6.198 0.623 -0.0835 0.0141 0.1777 16431TIP3 H114398 9.730 6.137 0.623 -0.5241 -0.5234 -0.2768 16431TIP3 H214399 9.693 6.280 0.589 0.5272 0.0394 0.8638 16432TIP3 OH214400 4.173 5.056 2.091 0.1697 0.3118 -0.1893 16432TIP3 H114401 4.111 5.044 2.163 1.2776 0.5297 0.8433 16432TIP3 H214402 4.135 5.007 2.018 -0.6032 -0.5789 0.7770 16433TIP3 OH214403 6.686 2.470 12.765 0.3144 0.0665 0.5222 16433TIP3 H114404 6.724 2.398 12.715 0.8319 1.1413 -0.6991 16433TIP3 H214405 6.639 2.427 12.837 0.0743 -1.5154 -0.5147 16434TIP3 OH214406 2.771 4.954 11.899 0.0493 0.0030 -0.0671 16434TIP3 H114407 2.687 4.922 11.867 -0.3114 1.0620 -0.2149 16434TIP3 H214408 2.789 4.902 11.977 -0.2182 -0.9638 -0.6312 16435TIP3 OH214409 7.480 8.143 11.125 0.3571 -0.1520 0.0363 16435TIP3 H114410 7.490 8.235 11.148 -0.7630 -0.4600 2.0577 16435TIP3 H214411 7.530 8.096 11.192 -0.2935 -1.0440 -0.0754 16436TIP3 OH214412 4.400 5.566 13.411 -0.5356 -0.2237 -0.2476 16436TIP3 H114413 4.318 5.519 13.398 -1.6993 1.2698 1.3370 16436TIP3 H214414 4.422 5.551 13.503 0.3069 0.4215 -0.3368 16437TIP3 OH214415 1.151 1.418 11.263 0.5223 0.1471 -0.3278 16437TIP3 H114416 1.069 1.449 11.302 0.9077 -0.0975 0.7172 16437TIP3 H214417 1.158 1.465 11.180 -1.5380 -1.1032 -1.2988 16438TIP3 OH214418 7.565 3.242 4.259 0.1000 -0.8498 0.6295 16438TIP3 H114419 7.470 3.250 4.253 0.2040 -0.1726 -0.3823 16438TIP3 H214420 7.581 3.148 4.253 -0.4020 -0.8488 -1.6555 16439TIP3 OH214421 7.773 1.565 2.938 0.1920 0.1388 0.3383 16439TIP3 H114422 7.721 1.573 2.858 -0.4531 -0.4537 0.6827 16439TIP3 H214423 7.719 1.510 2.995 1.5826 -1.1995 0.3978 16440TIP3 OH214424 2.074 10.142 10.538 0.0012 -1.0962 0.1518 16440TIP3 H114425 2.121 10.059 10.527 0.2471 -0.9970 0.4219 16440TIP3 H214426 2.002 10.138 10.475 0.2837 -1.3170 -0.1596 16441TIP3 OH214427 10.829 9.764 4.239 -0.0595 -0.1820 -0.2346 16441TIP3 H114428 10.776 9.756 4.319 0.7362 0.5315 0.3783 16441TIP3 H214429 10.800 9.847 4.200 2.0737 1.3539 1.2515 16442TIP3 OH214430 9.004 8.347 4.346 0.0882 0.6095 -0.5595 16442TIP3 H114431 8.997 8.427 4.397 -2.2937 -1.2817 2.3693 16442TIP3 H214432 8.954 8.364 4.266 -1.0091 1.7929 0.3610 16443TIP3 OH214433 11.177 8.141 3.491 0.3855 -0.0391 0.0117 16443TIP3 H114434 11.094 8.098 3.512 0.7604 -0.3528 0.9191 16443TIP3 H214435 11.236 8.116 3.563 1.0305 0.8272 -0.1955 16444TIP3 OH214436 1.560 6.704 8.833 0.0320 -0.1355 0.2925 16444TIP3 H114437 1.496 6.774 8.819 0.2508 0.1231 0.6008 16444TIP3 H214438 1.604 6.727 8.914 1.6257 0.5320 -0.7278 16445TIP3 OH214439 11.336 1.897 4.323 0.1559 -0.1881 0.4325 16445TIP3 H114440 11.403 1.927 4.385 0.6657 0.8169 -0.5667 16445TIP3 H214441 11.294 1.823 4.367 1.5708 -0.5128 1.2970 16446TIP3 OH214442 1.148 3.535 10.665 -0.3671 0.2461 0.2460 16446TIP3 H114443 1.235 3.572 10.676 0.4795 -1.5531 -0.0243 16446TIP3 H214444 1.105 3.548 10.749 0.3853 0.5936 0.5799 16447TIP3 OH214445 7.525 0.067 0.596 0.2823 -0.2955 0.4170 16447TIP3 H114446 7.507 0.074 0.502 -1.9104 -0.3295 0.7678 16447TIP3 H214447 7.500 12.239 0.618 1.1575 -0.4094 0.9833 16448TIP3 OH214448 9.945 5.964 12.979 0.0482 -0.3977 0.4672 16448TIP3 H114449 10.019 5.912 12.948 -0.2411 -1.0443 0.8317 16448TIP3 H214450 9.868 5.917 12.948 -0.2221 -0.2867 0.9478 16449TIP3 OH214451 1.432 2.260 13.513 0.3227 0.3285 0.1280 16449TIP3 H114452 1.337 2.257 13.526 0.1589 1.4675 -0.6299 16449TIP3 H214453 1.468 2.269 13.601 -0.0665 -2.7809 0.7224 16450TIP3 OH214454 10.433 0.309 1.275 0.2881 -0.2210 -0.0061 16450TIP3 H114455 10.486 0.332 1.198 0.6694 -0.9528 0.0305 16450TIP3 H214456 10.484 0.339 1.350 0.7057 -1.0154 0.0339 16451TIP3 OH214457 8.012 11.317 0.240 -0.4326 0.2879 -0.3373 16451TIP3 H114458 8.098 11.289 0.271 -0.1962 2.1057 0.8270 16451TIP3 H214459 7.949 11.268 0.292 -0.1030 -0.5345 -0.7046 16452TIP3 OH214460 1.971 7.723 8.585 0.1445 -0.2724 -0.1555 16452TIP3 H114461 2.058 7.684 8.583 1.1157 1.6856 0.8974 16452TIP3 H214462 1.962 7.765 8.499 1.0851 1.1376 0.3968 16453TIP3 OH214463 9.309 9.574 9.447 -0.3913 -0.8812 -0.1145 16453TIP3 H114464 9.308 9.479 9.456 2.3295 -0.8742 1.1197 16453TIP3 H214465 9.340 9.590 9.358 0.5436 -1.1896 0.1452 16454TIP3 OH214466 0.096 9.245 12.870 0.1142 0.2005 0.0827 16454TIP3 H114467 0.134 9.179 12.811 -1.6041 0.7078 -1.7128 16454TIP3 H214468 0.171 9.297 12.899 1.1759 -0.8096 -0.7256 16455TIP3 OH214469 3.489 7.508 10.567 0.4917 -0.0235 0.0159 16455TIP3 H114470 3.455 7.584 10.615 0.0517 -0.4375 0.3635 16455TIP3 H214471 3.411 7.461 10.537 0.7370 -0.9294 0.7385 16456TIP3 OH214472 10.025 7.586 9.230 -0.0793 0.2056 0.3346 16456TIP3 H114473 10.019 7.514 9.166 1.8571 0.4642 -0.2221 16456TIP3 H214474 9.982 7.552 9.308 -0.2708 -1.1020 -0.3005 16457TIP3 OH214475 8.858 10.939 9.127 0.4284 -0.1263 -0.2361 16457TIP3 H114476 8.846 10.844 9.132 -3.9345 0.2136 -0.1798 16457TIP3 H214477 8.883 10.954 9.035 -1.1158 -1.2642 -0.9036 16458TIP3 OH214478 6.117 0.461 5.371 0.1827 0.0660 0.2416 16458TIP3 H114479 6.051 0.449 5.303 -0.6754 2.5873 0.5020 16458TIP3 H214480 6.199 0.435 5.330 -0.4191 0.8062 -1.5270 16459TIP3 OH214481 4.927 11.835 13.311 -0.0293 0.6181 -0.3971 16459TIP3 H114482 4.894 11.801 13.394 1.3140 0.2541 0.0091 16459TIP3 H214483 4.974 11.915 13.334 -1.0896 1.4506 -1.0410 16460TIP3 OH214484 1.521 6.774 13.974 -1.0413 -0.3636 0.0885 16460TIP3 H114485 1.589 6.765 13.907 0.3508 -1.2698 1.5277 16460TIP3 H214486 1.526 6.865 14.003 2.0064 -1.1009 2.4748 16461TIP3 OH214487 12.248 8.116 12.157 -0.2598 -0.2682 0.6262 16461TIP3 H114488 12.252 8.070 12.074 -1.2016 -0.9333 0.9372 16461TIP3 H214489 0.068 8.168 12.160 0.7065 -1.6986 0.1595 16462TIP3 OH214490 6.968 10.948 4.603 -0.2579 -0.0234 -0.1703 16462TIP3 H114491 7.008 10.941 4.516 -1.1930 -1.1539 -0.5315 16462TIP3 H214492 6.874 10.953 4.585 -0.3694 2.4255 0.6580 16463TIP3 OH214493 9.741 6.575 2.721 0.0563 -0.4588 0.1905 16463TIP3 H114494 9.705 6.533 2.643 0.6425 1.3808 -1.1358 16463TIP3 H214495 9.667 6.579 2.782 -1.0321 0.0467 -1.1171 16464TIP3 OH214496 11.640 8.889 0.789 0.0444 0.4956 0.0994 16464TIP3 H114497 11.603 8.970 0.823 -1.3553 0.6888 -1.7581 16464TIP3 H214498 11.685 8.914 0.709 -1.7785 -0.7111 -1.3893 16465TIP3 OH214499 5.056 1.728 9.989 -0.2330 -0.0384 -0.6843 16465TIP3 H114500 4.992 1.728 10.061 0.3550 -0.6878 -0.1496 16465TIP3 H214501 5.045 1.813 9.948 -1.8041 -0.3363 -0.9286 16466TIP3 OH214502 0.525 6.810 9.549 0.3494 0.0390 -0.0594 16466TIP3 H114503 0.463 6.743 9.519 0.2632 0.0415 0.1129 16466TIP3 H214504 0.524 6.876 9.480 0.1865 0.0228 -0.0735 16467TIP3 OH214505 7.129 5.930 10.832 0.0798 -0.0306 0.1460 16467TIP3 H114506 7.109 5.839 10.813 1.3661 -0.0799 -1.1741 16467TIP3 H214507 7.218 5.943 10.799 1.0045 0.9937 2.7856 16468TIP3 OH214508 1.068 8.327 0.774 -0.5833 0.0903 0.3326 16468TIP3 H114509 1.100 8.313 0.684 0.2367 0.0514 0.6191 16468TIP3 H214510 1.009 8.254 0.790 -1.5733 0.6594 -0.5389 16469TIP3 OH214511 3.354 10.572 2.893 0.0533 0.5196 -0.5994 16469TIP3 H114512 3.266 10.539 2.909 -0.5439 1.5034 -1.6883 16469TIP3 H214513 3.405 10.543 2.969 -0.7937 -1.4658 -0.7478 16470TIP3 OH214514 4.021 12.217 3.652 0.2846 -0.9448 0.2298 16470TIP3 H114515 3.964 0.024 3.617 1.8158 0.2404 -0.0868 16470TIP3 H214516 4.031 12.155 3.580 -0.3690 -1.0330 0.2042 16471TIP3 OH214517 2.668 0.602 2.901 0.2743 -0.1874 -0.2520 16471TIP3 H114518 2.680 0.512 2.869 0.4514 -0.5589 0.7935 16471TIP3 H214519 2.579 0.625 2.875 -0.1671 -1.0815 0.4021 16472TIP3 OH214520 4.077 7.274 10.735 0.5123 -0.3770 -0.2352 16472TIP3 H114521 4.046 7.331 10.666 -0.9148 -0.6906 0.1183 16472TIP3 H214522 4.157 7.316 10.767 -0.3125 1.2517 -0.2068 16473TIP3 OH214523 10.625 5.588 11.337 0.1952 -0.2581 0.0126 16473TIP3 H114524 10.537 5.620 11.357 0.5132 -1.2215 3.8191 16473TIP3 H214525 10.672 5.664 11.304 -1.2874 0.9907 0.6547 16474TIP3 OH214526 7.383 9.774 1.621 -0.1588 -0.2439 -0.1155 16474TIP3 H114527 7.401 9.737 1.534 0.1192 0.8295 -0.5402 16474TIP3 H214528 7.469 9.794 1.657 -0.2237 -1.6852 0.8851 16475TIP3 OH214529 10.840 10.849 2.710 0.1313 0.0359 0.0757 16475TIP3 H114530 10.872 10.939 2.718 -0.8192 0.4724 -0.8469 16475TIP3 H214531 10.792 10.833 2.792 1.7093 -0.2421 0.9831 16476TIP3 OH214532 4.648 9.688 9.991 -0.1069 0.5881 -0.3083 16476TIP3 H114533 4.606 9.607 10.019 0.6817 0.1636 -0.3240 16476TIP3 H214534 4.668 9.674 9.898 -1.7209 1.5623 -0.8475 16477TIP3 OH214535 11.210 2.171 10.245 0.3420 0.3428 0.0166 16477TIP3 H114536 11.301 2.194 10.264 0.3300 -0.7022 1.6325 16477TIP3 H214537 11.185 2.112 10.317 -1.6778 0.7678 -0.2637 16478TIP3 OH214538 2.134 1.377 10.497 0.2227 0.6815 -0.2816 16478TIP3 H114539 2.088 1.296 10.521 -1.9972 2.3671 1.6180 16478TIP3 H214540 2.219 1.370 10.541 0.0797 -0.6051 -0.1657 16479TIP3 OH214541 0.896 7.611 12.457 0.3400 -0.2478 0.8202 16479TIP3 H114542 0.821 7.652 12.500 -0.3799 -1.2688 0.5541 16479TIP3 H214543 0.932 7.679 12.401 -0.5094 0.1924 0.7987 16480TIP3 OH214544 4.413 9.883 11.459 -0.0091 0.0460 -0.0762 16480TIP3 H114545 4.399 9.962 11.408 0.2978 -1.0190 -1.9149 16480TIP3 H214546 4.507 9.865 11.450 -0.0705 -0.5062 0.3393 16481TIP3 OH214547 11.774 7.764 1.997 -0.0538 0.0857 -0.4795 16481TIP3 H114548 11.730 7.680 1.989 -1.8205 0.7473 1.2658 16481TIP3 H214549 11.787 7.775 2.092 0.9908 1.3529 -0.7405 16482TIP3 OH214550 11.777 8.499 0.993 -0.5630 0.4452 0.0787 16482TIP3 H114551 11.773 8.406 1.016 0.2317 0.8477 1.9869 16482TIP3 H214552 11.696 8.515 0.944 -0.2696 -1.4386 -1.1170 16483TIP3 OH214553 7.779 8.531 2.434 1.0959 1.0780 0.0710 16483TIP3 H114554 7.748 8.458 2.488 0.1329 -0.8525 -2.8207 16483TIP3 H214555 7.781 8.606 2.493 -0.8743 -0.6141 2.4850 16484TIP3 OH214556 8.289 4.068 3.625 -0.1254 0.3480 -0.3037 16484TIP3 H114557 8.278 4.090 3.717 -1.4485 -1.8398 0.1536 16484TIP3 H214558 8.373 4.023 3.621 0.5365 1.5575 -0.4378 16485TIP3 OH214559 0.567 11.241 11.990 -0.4129 -0.7081 0.2390 16485TIP3 H114560 0.658 11.265 12.003 -0.8516 0.8898 0.6013 16485TIP3 H214561 0.524 11.264 12.073 -1.3584 -0.2663 -0.3511 16486TIP3 OH214562 0.213 11.691 1.190 0.2160 -0.5997 0.2766 16486TIP3 H114563 0.160 11.675 1.267 0.6522 -0.2102 0.6668 16486TIP3 H214564 0.151 11.689 1.117 -0.3529 -0.0227 0.7341 16487TIP3 OH214565 5.697 8.491 14.055 -0.6718 0.3714 0.3898 16487TIP3 H114566 5.622 8.469 14.110 0.2718 -1.6252 0.9782 16487TIP3 H214567 5.773 8.472 14.110 0.2960 -0.3248 -1.1311 16488TIP3 OH214568 1.072 3.628 12.879 0.2942 0.3759 0.1721 16488TIP3 H114569 1.149 3.612 12.934 0.5305 0.6446 -0.0760 16488TIP3 H214570 1.060 3.723 12.881 1.4660 0.6267 -1.7421 16489TIP3 OH214571 9.051 1.670 1.258 0.1462 -0.4153 -0.4295 16489TIP3 H114572 9.082 1.615 1.330 1.7397 2.5202 1.3458 16489TIP3 H214573 9.124 1.673 1.197 -0.5498 -1.4829 -1.3580 16490TIP3 OH214574 0.453 10.950 2.032 -0.5405 -0.0884 0.1091 16490TIP3 H114575 0.404 11.026 2.063 -0.5721 -0.7247 1.7158 16490TIP3 H214576 0.510 10.984 1.963 0.0127 1.5516 1.3193 16491TIP3 OH214577 6.259 0.354 10.565 -0.0842 0.1831 0.5738 16491TIP3 H114578 6.190 0.289 10.579 -0.4720 0.3069 -0.6570 16491TIP3 H214579 6.318 0.312 10.502 0.4199 0.4829 0.8382 16492TIP3 OH214580 8.905 10.377 12.976 -0.2249 -0.3906 0.0096 16492TIP3 H114581 8.921 10.451 12.917 -0.2152 0.2611 0.8051 16492TIP3 H214582 8.812 10.386 13.000 0.3033 0.6845 1.8314 16493TIP3 OH214583 10.378 1.805 1.259 -0.2804 -0.3403 0.6643 16493TIP3 H114584 10.322 1.875 1.292 -0.2742 0.1885 -0.4182 16493TIP3 H214585 10.317 1.744 1.216 -0.0331 0.3546 -0.7227 16494TIP3 OH214586 4.847 4.076 9.944 0.2354 0.4230 -0.2110 16494TIP3 H114587 4.850 4.010 10.014 0.1977 0.4648 -0.1693 16494TIP3 H214588 4.903 4.041 9.875 1.8741 1.2670 0.6158 16495TIP3 OH214589 5.460 9.012 13.146 0.5524 -0.4906 -0.2989 16495TIP3 H114590 5.388 8.988 13.087 0.4204 0.3000 -0.4755 16495TIP3 H214591 5.521 8.939 13.139 -0.2774 -1.2339 -0.0672 16496TIP3 OH214592 3.714 7.320 0.735 0.5280 0.5507 1.0077 16496TIP3 H114593 3.655 7.395 0.730 -0.1602 0.0411 1.2264 16496TIP3 H214594 3.755 7.314 0.649 -2.3088 -1.1046 -0.3608 16497TIP3 OH214595 5.641 5.282 13.702 0.7988 -0.7208 0.0449 16497TIP3 H114596 5.580 5.213 13.674 -0.2988 -0.2379 1.1728 16497TIP3 H214597 5.718 5.235 13.734 0.0561 -1.4370 0.8215 16498TIP3 OH214598 5.100 5.790 3.397 0.0814 0.1823 0.0352 16498TIP3 H114599 5.192 5.806 3.418 -0.4226 1.8655 1.0823 16498TIP3 H214600 5.064 5.748 3.475 0.1514 -1.3652 -0.7292 16499TIP3 OH214601 4.451 9.499 12.621 -0.1884 -0.2108 0.0359 16499TIP3 H114602 4.449 9.411 12.584 -0.6245 -0.6137 0.9884 16499TIP3 H214603 4.373 9.542 12.587 -1.5231 -1.1420 1.7737 16500TIP3 OH214604 11.598 0.756 0.869 0.5818 0.1486 -0.5226 16500TIP3 H114605 11.589 0.755 0.773 0.0726 1.6402 -0.5170 16500TIP3 H214606 11.529 0.697 0.900 -0.4955 1.0760 -1.0373 16501TIP3 OH214607 5.144 8.280 2.286 0.7013 -0.7953 0.5093 16501TIP3 H114608 5.069 8.328 2.252 -0.7862 -3.5249 -0.3477 16501TIP3 H214609 5.152 8.310 2.377 -0.3931 0.7298 0.1402 16502TIP3 OH214610 9.445 7.874 9.591 -0.2061 -0.4601 0.0063 16502TIP3 H114611 9.500 7.896 9.666 0.5292 -2.3304 0.0795 16502TIP3 H214612 9.467 7.939 9.524 -0.4750 0.9035 1.1892 16503TIP3 OH214613 7.447 3.998 13.216 -0.2751 -0.1682 0.0423 16503TIP3 H114614 7.489 3.980 13.299 0.4568 -0.6005 -0.4095 16503TIP3 H214615 7.510 4.051 13.167 -0.9893 0.6925 0.0271 16504TIP3 OH214616 0.229 5.213 2.189 0.5001 -0.6698 0.3790 16504TIP3 H114617 0.230 5.119 2.209 1.1174 -1.0516 -1.2516 16504TIP3 H214618 0.137 5.233 2.173 0.5504 -1.4518 -1.0774 16505TIP3 OH214619 11.544 6.914 9.265 -0.0869 -0.0744 -0.2769 16505TIP3 H114620 11.549 6.900 9.171 3.0797 0.7579 -0.3418 16505TIP3 H214621 11.524 6.828 9.301 0.9475 -0.9056 -1.6060 16506TIP3 OH214622 5.943 10.354 2.988 0.1179 0.5377 0.3186 16506TIP3 H114623 6.016 10.416 2.994 1.4157 -0.8904 0.0505 16506TIP3 H214624 5.927 10.327 3.078 0.5193 0.2115 0.2964 16507TIP3 OH214625 5.855 6.940 3.980 0.4849 -0.5159 0.5575 16507TIP3 H114626 5.900 6.944 3.895 -0.2200 -1.4496 0.1108 16507TIP3 H214627 5.768 6.976 3.962 0.6606 0.2275 1.1415 16508TIP3 OH214628 9.495 11.548 2.580 0.3427 -0.0601 0.1036 16508TIP3 H114629 9.509 11.634 2.618 0.4475 -0.2085 0.4038 16508TIP3 H214630 9.554 11.490 2.628 1.2133 -0.0788 -0.9594 16509TIP3 OH214631 2.132 7.978 10.675 -0.1391 0.1827 -0.1592 16509TIP3 H114632 2.040 7.965 10.698 -0.2116 -0.5928 -0.8222 16509TIP3 H214633 2.167 8.033 10.745 -0.6830 -0.9419 1.0374 16510TIP3 OH214634 7.005 0.122 10.240 0.4385 0.2456 -0.1412 16510TIP3 H114635 6.992 0.205 10.286 1.9143 0.5610 -0.2395 16510TIP3 H214636 7.022 0.059 10.310 1.2931 0.4409 -0.1662 16511TIP3 OH214637 1.629 3.490 1.783 -0.4269 0.4805 -0.2892 16511TIP3 H114638 1.609 3.404 1.820 1.7760 0.0094 -0.0413 16511TIP3 H214639 1.578 3.551 1.835 -1.9950 -0.6492 -0.4271 16512TIP3 OH214640 2.074 6.492 13.097 0.8215 0.6753 -0.5926 16512TIP3 H114641 2.028 6.502 13.180 -0.7975 1.4181 -1.5281 16512TIP3 H214642 2.050 6.404 13.067 1.1898 0.5080 -0.3946 16513TIP3 OH214643 11.642 10.385 0.028 0.3827 0.2021 0.5061 16513TIP3 H114644 11.609 10.467 14.225 1.8052 0.5899 0.0328 16513TIP3 H214645 11.622 10.391 0.122 -0.3651 0.6592 0.3289 16514TIP3 OH214646 11.988 0.192 2.890 -0.0420 0.1920 0.2070 16514TIP3 H114647 11.944 0.112 2.862 1.4353 0.0851 -2.0784 16514TIP3 H214648 12.081 0.170 2.891 0.2337 1.2465 1.9147 16515TIP3 OH214649 0.318 6.848 4.342 -0.5753 -0.1958 -0.3626 16515TIP3 H114650 0.274 6.911 4.399 1.6449 0.3117 0.9010 16515TIP3 H214651 0.345 6.778 4.401 1.8746 0.3960 -0.6848 16516TIP3 OH214652 7.094 9.098 4.391 0.4635 -0.0196 0.3536 16516TIP3 H114653 7.103 9.083 4.485 2.3548 -1.2513 0.0152 16516TIP3 H214654 7.182 9.086 4.356 0.0205 1.5474 -1.4513 16517TIP3 OH214655 1.890 8.839 1.538 0.4293 0.0978 -0.3425 16517TIP3 H114656 1.916 8.905 1.603 -1.4084 0.5450 -0.0248 16517TIP3 H214657 1.899 8.884 1.454 0.8111 0.1963 -0.2530 16518TIP3 OH214658 8.859 5.362 1.087 0.1662 0.4574 0.3383 16518TIP3 H114659 8.951 5.389 1.084 0.3404 -0.1674 -0.1196 16518TIP3 H214660 8.837 5.341 0.996 -0.7788 1.7075 0.2509 16519TIP3 OH214661 7.886 0.574 0.476 -0.1516 0.1985 0.0669 16519TIP3 H114662 7.864 0.563 0.569 0.3137 0.3560 0.2005 16519TIP3 H214663 7.898 0.484 0.444 0.4440 0.1662 0.3541 16520TIP3 OH214664 10.802 0.221 1.077 0.6209 -0.1212 0.3167 16520TIP3 H114665 10.861 0.296 1.081 -0.5422 0.7545 2.3895 16520TIP3 H214666 10.850 0.151 1.122 0.7887 0.0732 0.4452 16521TIP3 OH214667 11.125 2.572 0.165 0.3415 -0.1924 -0.5099 16521TIP3 H114668 11.092 2.494 0.208 -0.2684 0.4384 0.2056 16521TIP3 H214669 11.186 2.611 0.227 0.2768 0.1519 -0.6569 16522TIP3 OH214670 3.549 2.294 4.640 0.4367 -0.1667 0.4038 16522TIP3 H114671 3.580 2.247 4.563 0.5295 0.0730 0.2951 16522TIP3 H214672 3.589 2.247 4.714 -1.1904 -1.5988 0.4311 16523TIP3 OH214673 9.959 2.001 3.142 0.2117 0.5023 -0.5650 16523TIP3 H114674 9.992 1.944 3.212 -0.4068 -1.1737 -1.5790 16523TIP3 H214675 10.026 2.069 3.133 0.5358 0.4795 1.2914 16524TIP3 OH214676 7.734 0.248 12.401 0.4589 -0.0922 0.8938 16524TIP3 H114677 7.648 0.286 12.381 0.5764 -0.9013 -1.4244 16524TIP3 H214678 7.715 0.173 12.457 -0.1033 1.1097 2.3626 16525TIP3 OH214679 6.950 0.997 5.168 -0.2010 -0.4572 -0.3476 16525TIP3 H114680 6.915 0.945 5.240 2.9171 -0.2791 1.4937 16525TIP3 H214681 7.019 0.942 5.130 1.2495 1.1651 -0.1951 16526TIP3 OH214682 6.119 9.727 13.265 0.4877 0.1363 -0.4831 16526TIP3 H114683 6.033 9.758 13.237 0.6220 -0.5683 -1.7355 16526TIP3 H214684 6.101 9.644 13.309 0.1099 1.8950 3.0226 16527TIP3 OH214685 4.426 7.314 12.406 -0.3129 0.2734 0.3987 16527TIP3 H114686 4.517 7.336 12.427 -0.4346 0.0084 1.2671 16527TIP3 H214687 4.377 7.342 12.483 -1.3389 2.6346 -0.9988 16528TIP3 OH214688 10.769 9.180 8.783 -0.2312 -0.7117 -0.2052 16528TIP3 H114689 10.715 9.108 8.751 -0.9030 -0.5390 0.5147 16528TIP3 H214690 10.779 9.238 8.707 -1.5278 -0.4702 -0.2101 16529TIP3 OH214691 1.890 10.745 13.363 0.3642 -0.0938 0.4153 16529TIP3 H114692 1.915 10.823 13.314 2.5190 -1.9961 -1.7716 16529TIP3 H214693 1.943 10.748 13.442 1.1765 0.2128 -0.1240 16530TIP3 OH214694 5.971 7.220 1.766 -0.4107 -0.0775 0.3789 16530TIP3 H114695 5.975 7.151 1.832 0.7021 0.1570 0.5719 16530TIP3 H214696 6.025 7.290 1.801 -0.1945 0.2394 -0.5625 16531TIP3 OH214697 0.278 7.922 0.972 0.3006 0.6535 0.2956 16531TIP3 H114698 0.278 7.882 1.059 -0.0131 1.7184 0.8060 16531TIP3 H214699 0.237 8.007 0.985 -0.2201 0.6228 -1.0054 16532TIP3 OH214700 2.345 10.551 0.230 0.8025 0.3626 -0.5451 16532TIP3 H114701 2.271 10.549 0.292 0.8879 -0.5989 -0.4568 16532TIP3 H214702 2.368 10.459 0.218 0.0340 0.4061 -2.9084 16533TIP3 OH214703 10.960 5.957 14.215 0.4630 -0.1441 0.5793 16533TIP3 H114704 10.998 5.977 0.068 -0.2561 0.6126 0.7328 16533TIP3 H214705 11.034 5.962 14.155 0.4609 2.6860 0.6522 16534TIP3 OH214706 2.846 1.242 0.079 0.2622 -0.2870 -0.5255 16534TIP3 H114707 2.897 1.270 0.003 0.6024 -0.8607 -0.5116 16534TIP3 H214708 2.815 1.324 0.118 0.6788 0.0423 -0.8728 16535TIP3 OH214709 2.061 12.048 1.714 0.1856 0.2349 0.5672 16535TIP3 H114710 2.066 12.137 1.679 1.2922 0.6024 1.5929 16535TIP3 H214711 2.105 12.053 1.799 -0.8259 -1.0230 1.2035 16536TIP3 OH214712 8.127 4.502 12.163 0.4846 0.3007 0.1143 16536TIP3 H114713 8.105 4.446 12.089 -0.5908 2.3574 -1.2047 16536TIP3 H214714 8.064 4.477 12.231 0.4467 -0.5369 -0.2235 16537TIP3 OH214715 8.404 8.526 3.086 0.1814 0.2603 -0.2025 16537TIP3 H114716 8.332 8.582 3.112 -0.9242 -1.1682 -0.0830 16537TIP3 H214717 8.411 8.538 2.991 -1.7683 -1.2932 -0.6017 16538TIP3 OH214718 5.695 2.022 9.803 -0.3762 0.0206 0.1132 16538TIP3 H114719 5.643 2.048 9.726 0.9508 2.0519 -0.1581 16538TIP3 H214720 5.642 2.048 9.878 -0.2275 1.1567 -0.1591 16539TIP3 OH214721 7.625 2.672 12.818 0.1470 -0.3724 -0.6174 16539TIP3 H114722 7.570 2.750 12.816 0.8372 0.1208 -1.6733 16539TIP3 H214723 7.600 2.622 12.740 -1.0461 -1.7825 0.6088 16540TIP3 OH214724 9.863 2.885 13.654 0.5207 0.1599 0.4154 16540TIP3 H114725 9.900 2.833 13.584 0.8885 1.5785 -0.4781 16540TIP3 H214726 9.799 2.827 13.696 1.9582 -1.4844 0.4152 16541TIP3 OH214727 12.099 5.790 1.877 0.0061 -0.2823 -0.2911 16541TIP3 H114728 12.042 5.856 1.838 0.5080 -0.3005 -1.0827 16541TIP3 H214729 12.163 5.771 1.809 0.3100 -1.0483 0.1974 16542TIP3 OH214730 10.756 5.073 11.658 0.6047 -1.0083 -0.1705 16542TIP3 H114731 10.819 5.097 11.590 0.5098 0.5341 0.2500 16542TIP3 H214732 10.712 4.995 11.623 -2.0694 1.7342 -3.6988 16543TIP3 OH214733 1.162 1.859 12.152 -0.0311 0.2428 -0.3038 16543TIP3 H114734 1.204 1.807 12.220 0.7949 0.5567 -0.5562 16543TIP3 H214735 1.221 1.850 12.076 -0.1319 1.1424 -0.4980 16544TIP3 OH214736 8.316 2.146 12.525 -0.0011 0.1178 1.0955 16544TIP3 H114737 8.287 2.094 12.450 0.1398 -0.1169 1.2013 16544TIP3 H214738 8.321 2.083 12.597 1.5956 -0.0513 0.8794 16545TIP3 OH214739 2.490 4.297 3.397 0.0104 -0.2033 -0.1996 16545TIP3 H114740 2.505 4.203 3.413 0.2505 -0.0629 0.4503 16545TIP3 H214741 2.417 4.319 3.454 -0.5458 -0.1553 -0.9212 16546TIP3 OH214742 2.408 6.993 13.171 -0.7172 0.5132 -0.0093 16546TIP3 H114743 2.321 6.962 13.146 -0.2951 -1.8656 1.2044 16546TIP3 H214744 2.408 6.989 13.266 0.2137 2.0682 0.0882 16547TIP3 OH214745 5.862 9.094 1.821 0.2936 -0.2444 0.0324 16547TIP3 H114746 5.955 9.073 1.814 -0.0122 -1.9228 0.6352 16547TIP3 H214747 5.833 9.051 1.901 -0.8253 0.9938 0.3270 16548TIP3 OH214748 4.413 1.766 1.001 0.0483 -0.0957 -0.0538 16548TIP3 H114749 4.332 1.791 0.956 -0.2830 0.3751 0.7786 16548TIP3 H214750 4.394 1.679 1.037 -0.2855 0.2335 0.5846 16549TIP3 OH214751 5.731 8.033 13.363 -0.0911 0.1199 -0.2221 16549TIP3 H114752 5.729 8.128 13.360 -0.7389 0.1662 1.0191 16549TIP3 H214753 5.670 8.005 13.295 -1.6511 0.6565 0.9019 16550TIP3 OH214754 1.073 6.353 12.180 0.0745 -0.2648 -0.3519 16550TIP3 H114755 1.089 6.301 12.101 2.3956 1.3453 -1.0466 16550TIP3 H214756 1.155 6.400 12.194 -1.1280 1.3654 1.6159 16551TIP3 OH214757 3.031 9.999 2.676 0.0781 -0.2854 -0.6622 16551TIP3 H114758 3.120 9.964 2.679 -0.3332 -1.3876 2.3293 16551TIP3 H214759 2.976 9.922 2.662 -0.5323 -0.0009 0.1223 16552TIP3 OH214760 9.737 11.817 1.097 -0.0404 -0.1437 0.5372 16552TIP3 H114761 9.829 11.844 1.088 -0.3028 1.1110 1.3951 16552TIP3 H214762 9.716 11.775 1.014 1.2012 -0.1124 0.1897 16553TIP3 OH214763 3.595 3.741 10.191 -0.0785 -0.3225 0.1277 16553TIP3 H114764 3.517 3.685 10.190 -2.1073 2.2916 -1.9094 16553TIP3 H214765 3.570 3.815 10.246 0.7948 0.7538 -0.8880 16554TIP3 OH214766 11.793 10.894 9.458 0.1471 0.0870 -0.0073 16554TIP3 H114767 11.862 10.836 9.427 -0.2405 -1.5546 1.9820 16554TIP3 H214768 11.712 10.855 9.426 -0.1618 -0.9089 1.8546 16555TIP3 OH214769 2.948 0.070 13.884 -0.0255 0.1226 -0.0412 16555TIP3 H114770 3.007 0.140 13.911 0.6473 -0.8984 1.2669 16555TIP3 H214771 2.982 0.040 13.800 -1.2686 2.3774 -1.4556 16556TIP3 OH214772 8.325 7.466 11.233 0.7231 0.1425 0.1020 16556TIP3 H114773 8.339 7.551 11.190 -1.8151 0.8858 0.5681 16556TIP3 H214774 8.288 7.488 11.319 -0.0087 -1.4218 0.2304 16557TIP3 OH214775 11.356 6.434 10.986 -0.2643 0.3363 0.6691 16557TIP3 H114776 11.388 6.364 10.930 0.6748 -0.0463 1.6648 16557TIP3 H214777 11.335 6.505 10.925 1.7919 0.3355 -0.0962 16558TIP3 OH214778 12.112 5.522 0.994 0.1593 0.2801 0.6272 16558TIP3 H114779 12.145 5.555 0.911 1.1067 -0.8486 0.5164 16558TIP3 H214780 12.026 5.486 0.974 -0.2906 1.3988 0.4797 16559TIP3 OH214781 4.367 2.483 1.736 0.3251 0.2494 0.7485 16559TIP3 H114782 4.369 2.389 1.754 0.4463 0.4791 1.9888 16559TIP3 H214783 4.454 2.502 1.700 0.3798 -0.0628 0.7083 16560TIP3 OH214784 0.199 10.413 9.770 -0.3897 -0.0261 -0.2360 16560TIP3 H114785 0.214 10.378 9.857 -0.1761 -1.9523 -0.9976 16560TIP3 H214786 0.167 10.502 9.785 -0.6473 -0.4146 1.7987 16561TIP3 OH214787 3.373 1.322 3.906 0.0493 0.2811 -0.0151 16561TIP3 H114788 3.455 1.351 3.946 -1.3529 2.3437 1.5541 16561TIP3 H214789 3.307 1.339 3.972 -1.7682 -0.7566 -1.4781 16562TIP3 OH214790 5.027 7.386 11.103 -0.5916 0.6059 -0.7340 16562TIP3 H114791 5.015 7.442 11.027 0.8570 1.0946 -0.6359 16562TIP3 H214792 5.021 7.296 11.069 -2.6729 0.7656 -0.9311 16563TIP3 OH214793 5.456 3.070 12.039 0.2726 -0.1077 0.7067 16563TIP3 H114794 5.462 3.022 12.121 -1.0679 0.5072 1.2044 16563TIP3 H214795 5.362 3.080 12.024 0.4875 2.0696 0.4884 16564TIP3 OH214796 10.247 8.586 0.311 -0.5344 -0.6352 -0.5769 16564TIP3 H114797 10.248 8.541 0.227 -0.2762 0.4565 -1.1829 16564TIP3 H214798 10.336 8.577 0.345 -0.5533 -0.7920 -0.5669 16565TIP3 OH214799 9.428 9.255 3.663 0.4586 0.4962 -0.2268 16565TIP3 H114800 9.394 9.193 3.727 2.0654 -0.2332 -0.0246 16565TIP3 H214801 9.371 9.244 3.587 1.1921 -1.9246 -0.5307 16566TIP3 OH214802 4.411 4.237 10.310 -0.7404 0.3815 -0.6193 16566TIP3 H114803 4.331 4.260 10.263 -0.3089 -1.7271 -2.5420 16566TIP3 H214804 4.417 4.142 10.302 1.7464 0.4454 -0.2080 16567TIP3 OH214805 5.268 7.089 1.937 0.0323 -0.2049 0.2700 16567TIP3 H114806 5.352 7.053 1.966 2.0675 2.5235 -1.7084 16567TIP3 H214807 5.203 7.025 1.967 2.8961 -3.3302 0.4587 16568TIP3 OH214808 5.687 10.692 1.847 -0.2143 0.3116 -0.0257 16568TIP3 H114809 5.689 10.600 1.819 1.4765 -0.4980 2.4015 16568TIP3 H214810 5.760 10.733 1.802 -0.7656 0.3911 -0.8568 16569TIP3 OH214811 3.695 11.416 1.960 0.4445 -0.1366 -0.3668 16569TIP3 H114812 3.692 11.511 1.973 0.3163 -0.0320 -1.1163 16569TIP3 H214813 3.604 11.387 1.967 0.3332 -0.0331 -1.3351 16570TIP3 OH214814 11.960 5.343 2.680 -0.1336 0.0640 -0.3191 16570TIP3 H114815 12.013 5.418 2.704 -1.6831 1.4256 -0.9480 16570TIP3 H214816 11.890 5.341 2.746 -0.3438 -0.5876 -0.5480 16571TIP3 OH214817 9.549 0.765 0.811 -0.0919 -0.0582 0.3639 16571TIP3 H114818 9.610 0.757 0.884 -0.6573 0.7519 0.9446 16571TIP3 H214819 9.557 0.857 0.784 0.3604 -0.4337 -0.8185 16572TIP3 OH214820 3.376 0.350 5.407 0.1887 0.1149 -0.0293 16572TIP3 H114821 3.328 0.277 5.447 1.0204 -0.7578 -0.5745 16572TIP3 H214822 3.309 0.417 5.392 -0.3770 -0.0407 1.5881 16573TIP3 OH214823 7.588 7.829 1.623 -0.1252 -0.4534 -0.2872 16573TIP3 H114824 7.523 7.792 1.683 -0.3647 0.2584 -0.1006 16573TIP3 H214825 7.672 7.794 1.654 -0.3630 -0.9479 -0.2028 16574TIP3 OH214826 0.479 1.604 4.863 0.3590 0.0984 -0.3227 16574TIP3 H114827 0.396 1.625 4.820 0.9435 1.5482 -0.7751 16574TIP3 H214828 0.454 1.581 4.953 -0.3627 2.5876 0.1712 16575TIP3 OH214829 1.823 5.657 1.627 0.0112 -0.2582 -0.1002 16575TIP3 H114830 1.798 5.620 1.712 -0.2236 0.3846 0.1138 16575TIP3 H214831 1.793 5.748 1.630 -0.2947 -0.3210 -1.0045 16576TIP3 OH214832 10.927 2.547 13.707 -0.4619 0.5787 0.4152 16576TIP3 H114833 10.958 2.512 13.624 -1.0690 -1.5250 1.0274 16576TIP3 H214834 10.989 2.618 13.727 1.1849 -0.4872 -0.6211 16577TIP3 OH214835 3.789 6.833 0.392 0.4915 -0.1283 -0.1897 16577TIP3 H114836 3.837 6.882 0.326 -1.1869 0.8003 -0.7784 16577TIP3 H214837 3.763 6.753 0.348 0.4833 -0.0981 -0.2394 16578TIP3 OH214838 11.552 11.387 2.265 -0.1690 0.9702 -0.2763 16578TIP3 H114839 11.576 11.309 2.315 -0.9537 0.4577 -0.6856 16578TIP3 H214840 11.486 11.356 2.202 0.1080 1.7966 -0.9884 16579TIP3 OH214841 0.008 1.338 9.870 -0.0281 0.0830 0.2801 16579TIP3 H114842 12.241 1.247 9.864 0.6011 -0.0592 -0.7722 16579TIP3 H214843 12.188 1.388 9.866 -0.2859 -0.3874 -0.7536 16580TIP3 OH214844 8.817 0.202 0.595 -0.8970 0.0044 0.2964 16580TIP3 H114845 8.775 0.130 0.548 0.3479 -1.1733 0.8867 16580TIP3 H214846 8.745 0.254 0.629 -1.8276 0.0399 -1.6076 16581TIP3 OH214847 11.258 6.719 11.205 -0.6064 0.9737 -0.4967 16581TIP3 H114848 11.246 6.682 11.292 0.0847 4.0004 1.0015 16581TIP3 H214849 11.267 6.643 11.148 -2.8997 -1.1759 1.7325 16582TIP3 OH214850 6.263 8.117 3.603 0.3038 0.1338 -0.0359 16582TIP3 H114851 6.229 8.053 3.665 1.1107 -1.0412 -0.7735 16582TIP3 H214852 6.355 8.093 3.591 -0.0084 -0.1396 -2.2349 16583TIP3 OH214853 3.087 8.287 12.513 -0.0161 -0.4771 -0.4124 16583TIP3 H114854 3.095 8.192 12.500 -0.1370 -0.4880 -0.4081 16583TIP3 H214855 3.045 8.296 12.598 -0.6490 -0.4325 -0.7266 16584TIP3 OH214856 3.509 3.286 0.197 0.1507 -0.5730 -0.4859 16584TIP3 H114857 3.425 3.255 0.233 1.2284 -1.1878 1.6606 16584TIP3 H214858 3.560 3.206 0.185 1.3672 -0.0489 0.8344 16585TIP3 OH214859 6.205 3.105 4.383 0.0160 0.0024 0.3859 16585TIP3 H114860 6.113 3.098 4.356 -0.0480 -0.7356 0.7759 16585TIP3 H214861 6.236 3.185 4.340 -1.3744 1.4231 1.8796 16586TIP3 OH214862 7.420 3.763 12.752 0.2579 1.0995 -0.1453 16586TIP3 H114863 7.434 3.697 12.684 1.0068 -1.0280 1.9488 16586TIP3 H214864 7.338 3.806 12.727 -1.3767 -2.0145 -0.5875 16587TIP3 OH214865 11.340 10.743 12.130 -1.0100 -0.7146 0.0200 16587TIP3 H114866 11.414 10.683 12.118 -0.8976 -0.7118 0.6411 16587TIP3 H214867 11.364 10.821 12.081 -0.6912 -0.7957 0.0450 16588TIP3 OH214868 7.406 5.457 4.955 -0.3989 -0.1644 0.1907 16588TIP3 H114869 7.346 5.508 5.009 -1.2308 1.8596 -2.4529 16588TIP3 H214870 7.493 5.488 4.981 -0.7046 -0.0273 1.0899 16589TIP3 OH214871 12.103 3.797 0.297 -0.1955 -0.2500 -0.1850 16589TIP3 H114872 12.021 3.843 0.315 0.8877 1.3443 0.8655 16589TIP3 H214873 12.084 3.706 0.320 -2.4075 -0.4730 -2.4250 16590TIP3 OH214874 5.641 11.496 11.443 -0.0895 0.2365 -0.4508 16590TIP3 H114875 5.663 11.436 11.372 0.0640 -1.0016 0.5952 16590TIP3 H214876 5.692 11.465 11.517 0.0874 1.7672 0.0958 16591TIP3 OH214877 11.068 11.611 4.238 0.6192 -0.0298 -0.1655 16591TIP3 H114878 11.122 11.572 4.306 -0.8043 -1.3435 0.2816 16591TIP3 H214879 11.003 11.543 4.218 -1.9899 2.0828 0.6356 16592TIP3 OH214880 11.477 12.143 11.267 0.1168 -0.3741 0.1838 16592TIP3 H114881 11.424 12.213 11.229 -0.5359 -1.5490 -1.1966 16592TIP3 H214882 11.552 12.188 11.306 -0.2520 1.0812 -0.6937 16593TIP3 OH214883 2.972 0.891 3.475 0.0969 -0.0403 0.1984 16593TIP3 H114884 3.026 0.919 3.401 2.6655 0.8957 2.3065 16593TIP3 H214885 2.983 0.796 3.478 1.0883 0.0615 0.1716 16594TIP3 OH214886 3.037 1.816 0.849 0.0512 -0.2168 0.1082 16594TIP3 H114887 3.077 1.885 0.796 0.2187 -0.8179 -0.5658 16594TIP3 H214888 3.111 1.761 0.876 -0.3211 -1.8066 -1.8286 16595TIP3 OH214889 2.549 2.227 14.106 -0.1325 -0.1913 -0.1817 16595TIP3 H114890 2.497 2.154 14.075 -1.0238 0.0142 0.7893 16595TIP3 H214891 2.637 2.190 14.120 -0.1457 -0.6646 -1.2970 16596TIP3 OH214892 10.919 4.845 11.406 -0.1825 -0.0418 0.2681 16596TIP3 H114893 10.895 4.763 11.363 -0.9534 -2.2624 4.3869 16596TIP3 H214894 10.842 4.868 11.458 1.0502 1.7040 1.4234 16597TIP3 OH214895 9.312 2.027 1.667 0.0180 -0.3102 0.8294 16597TIP3 H114896 9.351 2.115 1.669 -1.9690 0.6809 -0.8207 16597TIP3 H214897 9.377 1.973 1.622 -0.9516 1.6742 -3.4294 16598TIP3 OH214898 8.497 0.667 2.307 0.4939 -0.0977 -0.0098 16598TIP3 H114899 8.470 0.579 2.283 -0.7723 -0.0994 1.2796 16598TIP3 H214900 8.519 0.661 2.400 0.3743 0.9444 0.0980 16599TIP3 OH214901 11.399 6.171 14.145 0.0028 0.3110 -0.1415 16599TIP3 H114902 11.323 6.200 14.094 0.5274 2.0708 0.0327 16599TIP3 H214903 11.465 6.149 14.079 0.5611 2.2491 -0.2708 16600TIP3 OH214904 10.707 3.135 10.498 -0.2845 -0.6190 0.2374 16600TIP3 H114905 10.642 3.203 10.515 1.4758 1.3951 -0.6452 16600TIP3 H214906 10.779 3.154 10.559 0.8125 -0.8503 -0.9475 16601TIP3 OH214907 9.714 4.405 13.986 0.0789 -0.0871 0.1106 16601TIP3 H114908 9.758 4.329 14.025 0.7296 0.3587 0.2762 16601TIP3 H214909 9.780 4.443 13.928 -0.6345 -0.3186 -0.8754 16602TIP3 OH214910 10.808 7.799 9.287 0.0873 -0.1114 -0.6343 16602TIP3 H114911 10.754 7.875 9.263 -0.3791 -0.5879 -1.1037 16602TIP3 H214912 10.754 7.749 9.348 0.0806 -0.4761 -0.9370 16603TIP3 OH214913 2.950 3.504 12.466 -0.3866 0.2886 0.5682 16603TIP3 H114914 2.991 3.486 12.551 -0.1735 0.6014 0.5336 16603TIP3 H214915 3.020 3.544 12.414 -0.4626 -0.0808 0.1805 16604TIP3 OH214916 6.943 11.801 10.246 0.0086 -0.2058 0.1328 16604TIP3 H114917 6.931 11.856 10.168 -1.0155 2.4768 2.0225 16604TIP3 H214918 7.037 11.789 10.253 0.2399 1.1042 -0.5118 16605TIP3 OH214919 11.065 7.003 12.591 0.1380 -0.0906 -0.1954 16605TIP3 H114920 11.013 6.941 12.642 0.6257 0.9050 1.5819 16605TIP3 H214921 11.082 6.958 12.509 -1.1654 -1.5278 0.2843 16606TIP3 OH214922 6.077 11.604 5.230 0.0882 -0.2685 0.1766 16606TIP3 H114923 6.067 11.512 5.208 0.1941 -0.4213 0.7556 16606TIP3 H214924 6.093 11.605 5.325 -1.7373 0.4564 0.5140 16607TIP3 OH214925 9.351 8.613 0.192 0.8006 -0.1055 -0.5456 16607TIP3 H114926 9.271 8.629 0.141 -0.0989 -2.2881 0.0490 16607TIP3 H214927 9.410 8.567 0.132 1.5119 1.2157 -0.8856 16608TIP3 OH214928 6.091 1.554 3.872 0.0167 -0.1370 -0.2068 16608TIP3 H114929 6.186 1.547 3.885 -0.1618 -1.4622 0.5817 16608TIP3 H214930 6.055 1.561 3.960 -0.6247 0.4951 -0.5073 16609TIP3 OH214931 7.432 2.416 0.944 -0.0549 0.5144 -0.3837 16609TIP3 H114932 7.342 2.437 0.967 0.1071 0.9706 -0.1709 16609TIP3 H214933 7.475 2.399 1.028 -0.2030 -0.7693 -0.5494 16610TIP3 OH214934 9.733 4.607 4.838 0.4075 -0.6228 0.2934 16610TIP3 H114935 9.780 4.540 4.887 -0.2247 -0.8299 0.6326 16610TIP3 H214936 9.668 4.642 4.900 0.8357 0.4284 0.1784 16611TIP3 OH214937 3.127 12.136 10.973 0.2143 -0.1748 -0.1276 16611TIP3 H114938 3.070 12.081 11.026 -1.5855 0.6011 -1.1595 16611TIP3 H214939 3.108 12.111 10.882 1.9945 -0.3190 -0.5028 16612TIP3 OH214940 9.846 3.057 3.454 0.5235 -0.6612 0.1207 16612TIP3 H114941 9.794 2.979 3.432 0.0166 -0.1160 -0.6514 16612TIP3 H214942 9.848 3.108 3.373 4.4742 -1.8657 -0.7920 16613TIP3 OH214943 10.343 10.436 1.809 -0.0902 0.0024 0.0722 16613TIP3 H114944 10.251 10.453 1.790 -0.3042 0.5943 1.4779 16613TIP3 H214945 10.346 10.344 1.834 -0.4080 0.1214 0.5604 16614TIP3 OH214946 11.256 9.076 2.423 -0.0206 -0.2977 0.0278 16614TIP3 H114947 11.238 8.985 2.399 0.0019 -0.5639 0.9976 16614TIP3 H214948 11.274 9.119 2.339 -0.0381 -1.1805 -0.4446 16615TIP3 OH214949 10.098 1.023 10.202 -0.4880 0.2557 -0.6646 16615TIP3 H114950 10.015 1.021 10.155 -1.4191 1.0388 0.8621 16615TIP3 H214951 10.147 1.095 10.163 -1.3842 1.1185 -0.2311 16616TIP3 OH214952 4.913 1.307 2.032 0.6364 -0.4469 -0.4696 16616TIP3 H114953 4.895 1.215 2.054 0.2098 -0.5504 -1.2055 16616TIP3 H214954 4.975 1.336 2.099 -2.1977 -0.1046 2.2799 16617TIP3 OH214955 6.850 10.621 5.199 0.1183 0.2549 0.6015 16617TIP3 H114956 6.911 10.692 5.219 -0.9106 0.8660 1.6643 16617TIP3 H214957 6.814 10.596 5.284 -0.3654 -0.7861 0.1042 16618TIP3 OH214958 1.996 8.214 11.270 -0.3485 0.4739 0.4434 16618TIP3 H114959 2.070 8.211 11.332 -0.9066 -0.2406 1.0961 16618TIP3 H214960 2.004 8.133 11.220 -0.4490 0.5998 0.2245 16619TIP3 OH214961 9.545 3.263 3.350 -0.0263 -0.2099 0.5224 16619TIP3 H114962 9.488 3.253 3.273 -0.0137 -0.0466 0.4912 16619TIP3 H214963 9.554 3.174 3.384 0.3998 -0.3603 0.0290 16620TIP3 OH214964 5.656 3.443 4.502 -0.6737 -0.2961 -0.5703 16620TIP3 H114965 5.577 3.466 4.551 0.5579 2.6332 0.2734 16620TIP3 H214966 5.673 3.352 4.524 -2.6231 -0.3400 0.9452 16621TIP3 OH214967 11.808 3.019 12.543 0.1156 -0.1045 0.3132 16621TIP3 H114968 11.774 3.105 12.567 -1.4276 -0.6678 0.2241 16621TIP3 H214969 11.856 3.034 12.461 -0.0700 0.6783 0.3464 16622TIP3 OH214970 1.925 0.925 10.144 0.5734 0.2893 0.3894 16622TIP3 H114971 2.019 0.933 10.156 0.6396 -0.4968 0.4936 16622TIP3 H214972 1.905 0.836 10.175 -0.2056 0.4698 0.4222 16623TIP3 OH214973 3.648 6.790 9.035 0.3514 0.1418 0.3721 16623TIP3 H114974 3.595 6.721 8.994 -0.2173 0.9289 -0.2428 16623TIP3 H214975 3.682 6.841 8.962 -0.8324 1.6843 0.8482 16624TIP3 OH214976 10.261 12.064 11.271 0.2347 -0.1161 0.0010 16624TIP3 H114977 10.335 12.036 11.325 0.9964 -1.0518 -1.4836 16624TIP3 H214978 10.213 11.983 11.252 -0.4433 0.3051 -0.1215 16625TIP3 OH214979 11.911 5.904 11.096 0.4866 0.0415 0.2090 16625TIP3 H114980 11.832 5.901 11.043 0.6096 -0.7046 0.0634 16625TIP3 H214981 11.904 5.829 11.155 1.6636 -0.7838 -0.6472 16626TIP3 OH214982 10.382 5.469 0.724 -0.2451 -0.6404 -0.6071 16626TIP3 H114983 10.327 5.535 0.766 -0.3221 -0.8899 -0.3030 16626TIP3 H214984 10.370 5.391 0.779 2.0363 -0.1344 0.7510 16627TIP3 OH214985 2.609 12.146 10.225 0.3077 0.0177 -0.0944 16627TIP3 H114986 2.610 12.240 10.243 -0.3746 0.2635 -1.2126 16627TIP3 H214987 2.575 12.106 10.305 0.5435 0.7223 0.3694 16628TIP3 OH214988 5.650 5.447 3.149 0.1298 -0.3216 -0.3336 16628TIP3 H114989 5.639 5.434 3.055 -0.1775 -0.7840 -0.2411 16628TIP3 H214990 5.656 5.358 3.185 -1.2381 -0.2135 0.2464 16629TIP3 OH214991 5.019 12.209 0.626 -0.6386 -0.1098 -0.4279 16629TIP3 H114992 5.057 12.198 0.539 -1.0879 -1.8266 -0.4531 16629TIP3 H214993 5.094 12.217 0.684 -0.2707 -1.1031 -0.7435 16630TIP3 OH214994 6.060 9.214 0.110 0.3112 0.2343 0.2998 16630TIP3 H114995 6.012 9.289 0.075 0.1995 -0.2621 -0.6352 16630TIP3 H214996 6.147 9.221 0.071 -0.4697 -1.5736 -1.9883 16631TIP3 OH214997 3.060 5.041 11.164 0.6108 -0.0344 0.0826 16631TIP3 H114998 2.971 5.054 11.129 1.3133 0.0782 -1.7609 16631TIP3 H214999 3.091 4.961 11.121 1.4512 -0.0318 0.6558 16632TIP3 OH215000 5.303 3.609 3.781 -0.3883 -0.7611 0.0258 16632TIP3 H115001 5.249 3.541 3.741 1.9669 -1.6125 -1.9689 16632TIP3 H215002 5.263 3.691 3.753 -0.8886 -1.3632 -1.0877 16633TIP3 OH215003 6.033 10.222 13.347 -0.3576 -0.0092 -0.2371 16633TIP3 H115004 5.946 10.213 13.307 -0.2680 0.3020 -0.5056 16633TIP3 H215005 6.094 10.197 13.277 -0.2052 0.4385 -0.2706 16634TIP3 OH215006 9.173 9.166 1.745 -0.2653 -0.0556 -0.0673 16634TIP3 H115007 9.188 9.187 1.837 0.2435 -0.8272 0.0334 16634TIP3 H215008 9.094 9.216 1.722 -2.4595 -2.4129 1.7207 16635TIP3 OH215009 4.107 5.351 1.384 0.0013 0.4684 0.3173 16635TIP3 H115010 4.124 5.437 1.423 -1.3512 -0.7140 3.9427 16635TIP3 H215011 4.162 5.291 1.434 0.3250 -0.9568 -1.6084 16636TIP3 OH215012 1.361 3.025 9.361 0.1029 0.1103 -0.3268 16636TIP3 H115013 1.326 2.942 9.327 -0.8523 0.3428 0.0499 16636TIP3 H215014 1.441 3.001 9.407 0.5574 -0.4209 -1.3657 16637TIP3 OH215015 10.039 3.045 11.362 -0.1594 0.5629 -0.7115 16637TIP3 H115016 10.087 2.985 11.304 -1.7192 -0.3153 -1.1244 16637TIP3 H215017 9.996 2.989 11.425 0.5107 1.4504 0.5809 16638TIP3 OH215018 11.235 4.455 4.178 -0.2588 -0.1821 0.6568 16638TIP3 H115019 11.273 4.465 4.090 -1.9577 -0.7105 -0.1747 16638TIP3 H215020 11.309 4.467 4.237 1.1122 -0.6711 -0.8751 16639TIP3 OH215021 7.489 1.820 8.971 0.1671 0.3075 0.1629 16639TIP3 H115022 7.455 1.736 8.940 0.2832 0.2294 0.2466 16639TIP3 H215023 7.576 1.800 9.004 -0.0336 0.3448 0.7308 16640TIP3 OH215024 5.781 1.363 5.926 0.3672 0.3149 -0.5924 16640TIP3 H115025 5.827 1.295 5.878 0.1681 0.6272 -1.2341 16640TIP3 H215026 5.705 1.384 5.872 -0.7457 -0.4574 0.6273 16641TIP3 OH215027 8.874 0.395 3.250 0.5949 0.0202 -0.1461 16641TIP3 H115028 8.937 0.359 3.312 0.7694 0.5522 -0.0062 16641TIP3 H215029 8.879 0.490 3.263 -2.6176 0.0424 2.2269 16642TIP3 OH215030 3.251 2.510 2.877 -0.4863 0.0252 -0.5127 16642TIP3 H115031 3.260 2.419 2.906 -1.1294 0.0259 -0.2830 16642TIP3 H215032 3.234 2.504 2.784 0.0530 -0.0561 -0.6105 16643TIP3 OH215033 3.603 2.388 1.826 0.2516 0.2831 0.0043 16643TIP3 H115034 3.637 2.442 1.898 1.4925 0.6895 -0.8460 16643TIP3 H215035 3.582 2.304 1.867 1.0334 0.4746 0.8299 16644TIP3 OH215036 8.489 9.274 10.046 -0.7219 0.0014 0.1805 16644TIP3 H115037 8.506 9.366 10.024 1.2365 -0.1179 0.9528 16644TIP3 H215038 8.496 9.227 9.963 0.3129 0.3135 0.0829 16645TIP3 OH215039 8.160 0.797 2.995 0.1461 -0.7328 -0.4346 16645TIP3 H115040 8.151 0.719 3.050 -3.1226 0.7445 1.4302 16645TIP3 H215041 8.156 0.870 3.057 -1.4455 0.9767 -2.4134 16646TIP3 OH215042 7.166 10.479 5.211 -0.1831 -0.2150 0.4256 16646TIP3 H115043 7.194 10.556 5.162 -0.2421 -0.9420 -0.7968 16646TIP3 H215044 7.222 10.477 5.288 1.3121 -0.1650 -0.6362 16647TIP3 OH215045 11.000 8.317 13.442 -0.6636 0.3480 0.3375 16647TIP3 H115046 11.057 8.368 13.384 -0.3884 1.1797 1.3018 16647TIP3 H215047 10.968 8.245 13.388 -1.1012 1.5680 -1.1037 16648TIP3 OH215048 4.487 4.817 4.520 0.0689 0.3724 0.0296 16648TIP3 H115049 4.565 4.785 4.475 0.8178 0.3115 1.3013 16648TIP3 H215050 4.444 4.737 4.552 1.1929 0.5039 2.0099 16649TIP3 OH215051 4.339 0.741 10.207 0.3899 -0.3865 -0.0918 16649TIP3 H115052 4.251 0.710 10.226 1.0372 -2.4577 -0.2840 16649TIP3 H215053 4.333 0.780 10.120 -0.7448 1.4927 0.7458 16650TIP3 OH215054 11.269 4.147 9.465 -0.2525 0.5144 0.3602 16650TIP3 H115055 11.281 4.157 9.371 1.2183 0.3546 0.5029 16650TIP3 H215056 11.220 4.225 9.492 1.4404 1.8456 -0.1907 16651TIP3 OH215057 11.436 9.187 1.622 0.2484 -0.6192 -0.5182 16651TIP3 H115058 11.401 9.130 1.553 -1.2213 0.1830 -0.4950 16651TIP3 H215059 11.362 9.200 1.682 0.9955 0.0899 0.2776 16652TIP3 OH215060 0.173 4.427 0.764 -0.4638 -0.3157 0.6206 16652TIP3 H115061 0.180 4.448 0.671 0.4037 1.8148 1.1099 16652TIP3 H215062 0.083 4.396 0.774 -0.9655 0.5833 -0.7384 16653TIP3 OH215063 5.125 0.548 1.614 -0.7414 -0.3532 -0.5664 16653TIP3 H115064 5.046 0.601 1.603 -0.1191 0.8269 0.3052 16653TIP3 H215065 5.097 0.471 1.663 -1.5272 -0.4460 -1.1527 16654TIP3 OH215066 2.521 9.414 0.724 0.3363 -0.2982 -0.0764 16654TIP3 H115067 2.481 9.332 0.695 -1.5855 0.7629 -0.5807 16654TIP3 H215068 2.502 9.418 0.818 1.7949 -1.1418 0.2752 16655TIP3 OH215069 6.734 5.133 12.241 0.4839 0.1566 -0.1824 16655TIP3 H115070 6.734 5.143 12.146 1.4119 -2.6859 -0.5474 16655TIP3 H215071 6.687 5.051 12.257 0.9996 0.1934 1.7649 16656TIP3 OH215072 3.364 3.644 10.568 0.1071 0.7584 0.0984 16656TIP3 H115073 3.457 3.633 10.546 -0.0303 0.1459 -0.2168 16656TIP3 H215074 3.330 3.700 10.498 0.2560 1.0615 0.2658 16657TIP3 OH215075 6.550 4.569 2.568 -0.2282 -0.3803 -0.6678 16657TIP3 H115076 6.509 4.639 2.517 0.8761 -0.4293 -1.6657 16657TIP3 H215077 6.535 4.489 2.517 1.9692 -0.2532 -1.6720 16658TIP3 OH215078 4.200 4.862 3.637 0.2705 0.1428 0.4596 16658TIP3 H115079 4.228 4.923 3.569 0.9370 -1.1312 -0.4538 16658TIP3 H215080 4.241 4.895 3.717 1.4065 0.3736 -0.1896 16659TIP3 OH215081 3.727 0.730 4.145 -0.5847 0.4340 -0.3269 16659TIP3 H115082 3.752 0.823 4.142 0.3935 0.2018 0.1506 16659TIP3 H215083 3.793 0.690 4.201 -0.4233 -0.7414 -1.3391 16660TIP3 OH215084 10.551 2.236 9.729 -0.2322 0.5145 0.7236 16660TIP3 H115085 10.631 2.251 9.780 -1.0808 1.0141 1.9459 16660TIP3 H215086 10.501 2.317 9.738 -0.9995 0.1115 0.1918 16661TIP3 OH215087 0.665 6.228 13.746 0.6278 -0.9881 -0.0870 16661TIP3 H115088 0.734 6.166 13.770 1.1046 -0.7872 -0.8807 16661TIP3 H215089 0.712 6.310 13.729 -0.0404 -0.2421 1.4409 16662TIP3 OH215090 4.592 7.971 2.389 -0.0617 0.2501 -0.1809 16662TIP3 H115091 4.532 7.909 2.428 0.8204 -0.9612 -0.6826 16662TIP3 H215092 4.564 7.978 2.297 0.0144 0.3728 -0.1962 16663TIP3 OH215093 0.660 9.435 2.450 -0.3044 -0.4850 0.0499 16663TIP3 H115094 0.578 9.385 2.460 -0.7759 -0.0931 -1.6571 16663TIP3 H215095 0.675 9.471 2.537 -0.8859 -2.1483 0.9044 16664TIP3 OH215096 7.428 10.553 2.313 0.4097 0.0897 -0.1767 16664TIP3 H115097 7.422 10.538 2.407 1.9373 -3.9503 -0.5522 16664TIP3 H215098 7.349 10.514 2.277 0.6118 0.1354 -0.6828 16665TIP3 OH215099 0.346 6.640 2.427 -0.1288 0.1191 -0.0065 16665TIP3 H115100 0.323 6.551 2.401 -1.8007 0.0914 1.3824 16665TIP3 H215101 0.282 6.695 2.381 -1.2990 0.2877 1.7474 16666TIP3 OH215102 6.462 5.565 1.526 0.3781 -0.2661 0.0313 16666TIP3 H115103 6.504 5.646 1.554 -0.6548 0.2699 0.0916 16666TIP3 H215104 6.384 5.558 1.582 -0.2845 -0.5712 -0.9001 16667TIP3 OH215105 12.214 10.073 12.474 0.4399 -0.3452 0.1216 16667TIP3 H115106 12.219 10.074 12.569 1.2676 1.6933 0.1019 16667TIP3 H215107 12.122 10.089 12.454 0.5771 1.1524 0.6017 16668TIP3 OH215108 0.450 3.970 12.023 -0.5356 0.0726 -0.1084 16668TIP3 H115109 0.402 3.923 11.955 1.2176 -0.0298 -1.3537 16668TIP3 H215110 0.427 4.062 12.009 -1.8235 -0.1270 0.5615 16669TIP3 OH215111 1.584 5.681 10.562 0.0147 -0.2564 -0.0034 16669TIP3 H115112 1.544 5.597 10.540 1.1535 -0.7643 -0.2218 16669TIP3 H215113 1.587 5.730 10.479 -0.4383 -0.0869 0.0783 16670TIP3 OH215114 2.162 1.883 12.900 -0.2630 0.1555 -0.0057 16670TIP3 H115115 2.068 1.903 12.906 -0.2671 1.4021 -2.6848 16670TIP3 H215116 2.202 1.965 12.871 1.8561 -0.0885 1.9569 16671TIP3 OH215117 7.074 2.973 0.496 -0.5548 0.2866 0.0411 16671TIP3 H115118 7.082 3.030 0.573 2.7731 0.2859 -0.1876 16671TIP3 H215119 7.010 2.907 0.523 -1.9713 2.1485 1.5498 16672TIP3 OH215120 6.387 3.011 14.138 0.5205 0.2801 -0.2792 16672TIP3 H115121 6.371 3.103 14.116 0.9802 0.0046 -1.9638 16672TIP3 H215122 6.340 2.963 14.070 1.8805 -0.6816 -0.5777 16673TIP3 OH215123 1.652 7.573 0.194 -0.6401 0.0604 -0.1401 16673TIP3 H115124 1.621 7.492 0.235 1.2247 -0.4839 0.2761 16673TIP3 H215125 1.588 7.590 0.125 -1.0696 -1.8119 -0.2686 16674TIP3 OH215126 10.225 7.444 10.859 0.0427 0.0930 -0.3062 16674TIP3 H115127 10.307 7.432 10.810 1.9719 2.6646 2.0062 16674TIP3 H215128 10.194 7.530 10.832 -0.3624 0.3408 0.9140 16675TIP3 OH215129 10.749 3.810 0.317 -0.2268 -0.5217 -0.1813 16675TIP3 H115130 10.722 3.876 0.254 2.8214 1.8082 0.7113 16675TIP3 H215131 10.770 3.733 0.264 -0.6416 0.3226 -1.6230 16676TIP3 OH215132 5.256 9.695 11.997 0.3537 -0.0767 -0.5507 16676TIP3 H115133 5.261 9.644 12.078 -0.3967 -0.6630 -0.8635 16676TIP3 H215134 5.315 9.650 11.937 0.0487 -0.3074 -0.6799 16677TIP3 OH215135 5.127 10.077 4.553 0.0858 0.3961 -0.4267 16677TIP3 H115136 5.097 10.139 4.619 0.4068 0.1300 -0.0255 16677TIP3 H215137 5.222 10.089 4.550 0.1968 -0.3256 -0.0813 16678TIP3 OH215138 2.629 11.463 8.758 0.6295 -0.2565 0.1192 16678TIP3 H115139 2.614 11.376 8.719 -0.2474 -0.5972 1.1640 16678TIP3 H215140 2.709 11.494 8.717 -0.0803 -0.7257 -1.7346 16679TIP3 OH215141 4.546 9.558 10.457 0.1518 -0.3768 -0.4441 16679TIP3 H115142 4.488 9.585 10.528 1.7584 0.6605 0.5368 16679TIP3 H215143 4.527 9.466 10.444 0.2909 -0.7907 1.8574 16680TIP3 OH215144 6.216 3.040 1.444 0.3346 0.4927 0.4000 16680TIP3 H115145 6.183 3.011 1.529 0.0647 -0.9971 -0.1751 16680TIP3 H215146 6.146 3.020 1.382 -0.6198 4.0123 0.1035 16681TIP3 OH215147 2.934 3.489 5.071 0.0247 0.5942 -0.3141 16681TIP3 H115148 2.924 3.407 5.120 0.6952 0.0367 -1.0827 16681TIP3 H215149 2.949 3.556 5.138 -0.8329 0.1505 0.3393 16682TIP3 OH215150 2.470 8.616 0.450 0.3676 -0.3860 -0.2477 16682TIP3 H115151 2.565 8.628 0.450 0.6055 -2.0518 0.8413 16682TIP3 H215152 2.457 8.525 0.424 -0.9862 0.0579 -1.1893 16683TIP3 OH215153 0.808 9.347 8.977 -0.3976 0.5361 -0.0671 16683TIP3 H115154 0.806 9.442 8.966 0.3487 0.3727 -2.0715 16683TIP3 H215155 0.808 9.313 8.888 1.4434 -1.2789 0.5536 16684TIP3 OH215156 0.354 3.414 1.621 -0.5624 0.6322 -0.3263 16684TIP3 H115157 0.298 3.480 1.662 2.4476 2.9642 0.3969 16684TIP3 H215158 0.383 3.454 1.540 0.1207 -0.5039 -0.6692 16685TIP3 OH215159 2.608 8.808 13.855 0.1419 0.2612 0.3182 16685TIP3 H115160 2.644 8.894 13.879 1.2553 0.0981 -0.6862 16685TIP3 H215161 2.683 8.749 13.855 -0.1777 -0.1884 -1.3852 16686TIP3 OH215162 2.741 0.447 13.025 -0.4274 -0.6756 -0.0298 16686TIP3 H115163 2.756 0.528 12.976 -0.0598 -0.2793 0.7055 16686TIP3 H215164 2.790 0.381 12.977 -0.4692 -0.3958 -0.4648 16687TIP3 OH215165 1.391 11.002 10.295 -0.3452 -0.8757 0.1978 16687TIP3 H115166 1.448 10.979 10.222 -0.9352 -0.0227 -0.5465 16687TIP3 H215167 1.310 10.953 10.280 -0.5316 -0.5675 0.1897 16688TIP3 OH215168 4.895 11.638 3.820 -0.2630 -0.4351 -0.3491 16688TIP3 H115169 4.835 11.694 3.869 -0.6387 -1.5108 0.4497 16688TIP3 H215170 4.843 11.610 3.744 -0.2040 -0.0237 -0.5444 16689TIP3 OH215171 9.917 11.486 4.469 0.3553 1.2228 -0.1968 16689TIP3 H115172 9.995 11.530 4.501 -0.0047 2.7657 -1.3175 16689TIP3 H215173 9.939 11.393 4.472 2.2148 1.6185 -0.4124 16690TIP3 OH215174 1.462 5.129 8.823 -0.3941 -0.5506 -0.7145 16690TIP3 H115175 1.426 5.042 8.841 0.5147 -0.7026 0.4936 16690TIP3 H215176 1.386 5.187 8.826 -0.6694 -0.9478 1.2412 16691TIP3 OH215177 6.481 12.107 0.369 0.0365 0.0165 -0.6925 16691TIP3 H115178 6.569 12.111 0.406 -0.0894 2.1386 -0.5316 16691TIP3 H215179 6.495 12.086 0.276 0.7095 0.3041 -0.6571 16692TIP3 OH215180 4.641 5.964 3.605 -0.0742 0.9577 -0.4704 16692TIP3 H115181 4.709 5.945 3.669 1.2448 0.4283 -1.9591 16692TIP3 H215182 4.651 5.896 3.538 -1.3961 1.4766 -1.2440 16693TIP3 OH215183 0.528 8.906 9.758 -0.8014 -0.0702 0.4200 16693TIP3 H115184 0.463 8.876 9.694 0.2958 -1.5583 -0.0281 16693TIP3 H215185 0.517 8.848 9.833 1.3256 -1.6905 -0.4465 16694TIP3 OH215186 8.281 11.902 12.840 -0.1877 0.2012 0.2681 16694TIP3 H115187 8.279 11.811 12.869 -2.2972 0.1278 0.0295 16694TIP3 H215188 8.270 11.898 12.745 -1.2446 0.7179 0.3546 16695TIP3 OH215189 2.412 4.967 10.176 -0.2072 0.2237 -0.2246 16695TIP3 H115190 2.332 4.973 10.228 0.0139 0.5565 0.0830 16695TIP3 H215191 2.388 4.913 10.101 -0.1419 -1.5284 0.9613 16696TIP3 OH215192 9.258 0.914 0.665 -0.5080 0.1650 0.3806 16696TIP3 H115193 9.335 0.916 0.609 0.6503 1.8512 1.9380 16696TIP3 H215194 9.267 0.833 0.715 0.9548 0.9183 1.4126 16697TIP3 OH215195 10.571 10.832 10.137 0.7951 -0.4323 0.4805 16697TIP3 H115196 10.586 10.755 10.081 -1.0257 -0.9994 0.6816 16697TIP3 H215197 10.476 10.831 10.152 0.8171 1.5395 0.9714 16698TIP3 OH215198 6.799 1.774 2.695 -0.0493 1.0913 0.2666 16698TIP3 H115199 6.800 1.749 2.602 -1.4017 0.0902 0.4912 16698TIP3 H215200 6.848 1.857 2.698 2.1997 -0.1026 -0.9386 16699TIP3 OH215201 6.817 6.499 12.536 0.4658 0.4666 -0.4268 16699TIP3 H115202 6.816 6.595 12.532 -1.4950 0.5007 0.0533 16699TIP3 H215203 6.807 6.479 12.629 0.8259 -0.2257 -0.5314 16700TIP3 OH215204 7.325 4.405 12.761 -0.2891 0.0782 -0.1124 16700TIP3 H115205 7.249 4.362 12.801 0.4720 -0.8766 0.3465 16700TIP3 H215206 7.298 4.424 12.672 -1.6506 1.2742 0.5188 16701TIP3 OH215207 5.516 10.198 3.719 0.5151 -0.0946 -0.1187 16701TIP3 H115208 5.565 10.116 3.719 -1.1540 -1.1692 1.4664 16701TIP3 H215209 5.457 10.191 3.644 1.0242 0.0979 -0.5448 16702TIP3 OH215210 9.164 2.537 12.147 -0.2653 0.1178 -0.2790 16702TIP3 H115211 9.105 2.611 12.134 -2.4613 -1.3340 0.8842 16702TIP3 H215212 9.113 2.473 12.197 2.0873 -1.5208 0.2099 16703TIP3 OH215213 11.252 9.643 1.294 0.1906 0.1216 -0.0001 16703TIP3 H115214 11.189 9.713 1.308 -1.6657 -0.9814 -2.1765 16703TIP3 H215215 11.279 9.653 1.202 0.9488 -1.1931 0.0499 16704TIP3 OH215216 5.435 11.680 2.189 0.2120 -0.1323 0.0406 16704TIP3 H115217 5.340 11.686 2.182 0.2846 1.0704 -0.1994 16704TIP3 H215218 5.466 11.684 2.098 0.5092 0.1071 0.1477 16705TIP3 OH215219 8.930 8.694 11.821 0.3220 0.2382 -0.1705 16705TIP3 H115220 8.919 8.692 11.726 -0.8076 0.6579 -0.0572 16705TIP3 H215221 8.857 8.641 11.854 0.6143 0.2337 0.4708 16706TIP3 OH215222 1.940 5.771 0.565 -0.0711 0.2413 -0.7054 16706TIP3 H115223 1.927 5.860 0.533 0.8203 0.1130 -1.4590 16706TIP3 H215224 1.997 5.782 0.642 -0.6833 0.3875 -0.2638 16707TIP3 OH215225 0.277 2.470 0.971 -0.5336 -0.0152 0.2357 16707TIP3 H115226 0.278 2.515 1.056 -0.6621 0.7049 -0.1373 16707TIP3 H215227 0.351 2.409 0.976 -0.6518 -0.1112 0.9340 16708TIP3 OH215228 1.225 0.297 13.068 0.3156 0.7080 -0.0837 16708TIP3 H115229 1.162 0.333 13.132 0.2468 -2.1952 1.6442 16708TIP3 H215230 1.310 0.306 13.111 0.5655 0.7606 -0.5824 16709TIP3 OH215231 8.865 11.626 9.481 -0.1523 0.0098 -0.4458 16709TIP3 H115232 8.879 11.537 9.513 -0.3667 1.0174 2.7541 16709TIP3 H215233 8.771 11.639 9.487 0.1353 1.8236 3.7388 16710TIP3 OH215234 9.450 7.472 3.179 -0.0315 0.7942 0.0470 16710TIP3 H115235 9.441 7.386 3.221 1.7374 0.0728 -0.9168 16710TIP3 H215236 9.490 7.453 3.094 0.2859 2.5711 -0.2441 16711TIP3 OH215237 2.618 2.745 4.830 -0.2733 -0.3000 -0.5669 16711TIP3 H115238 2.601 2.814 4.766 -2.4530 -0.8200 -0.6480 16711TIP3 H215239 2.611 2.663 4.779 0.1752 -0.6532 -0.0740 16712TIP3 OH215240 3.074 9.424 3.950 -0.7552 0.0105 -0.0357 16712TIP3 H115241 3.061 9.384 3.865 0.5350 -0.2184 -0.1354 16712TIP3 H215242 3.141 9.490 3.936 -0.4458 -0.1077 0.8295 16713TIP3 OH215243 3.734 11.861 14.181 0.2112 0.3407 -0.3269 16713TIP3 H115244 3.657 11.847 14.126 0.4804 -0.5975 -0.4921 16713TIP3 H215245 3.698 11.874 0.036 -0.1254 -0.7411 -0.2850 16714TIP3 OH215246 7.588 5.364 12.468 -0.0021 -0.2485 -0.5561 16714TIP3 H115247 7.574 5.439 12.411 1.2108 -0.5819 -1.3386 16714TIP3 H215248 7.556 5.392 12.553 -0.2035 0.9003 -0.9942 16715TIP3 OH215249 3.174 2.600 0.560 -0.1522 0.1430 -0.3378 16715TIP3 H115250 3.253 2.618 0.508 -0.4558 -0.5239 -1.0528 16715TIP3 H215251 3.193 2.517 0.603 -0.2146 0.3026 -0.0034 16716TIP3 OH215252 10.058 8.074 8.285 -0.3855 0.1930 -0.6209 16716TIP3 H115253 10.107 8.007 8.333 -0.2284 0.4397 -0.4395 16716TIP3 H215254 9.970 8.037 8.277 -0.1345 -0.3276 -1.0994 16717TIP3 OH215255 3.239 5.783 1.591 -0.0164 0.4315 0.2245 16717TIP3 H115256 3.221 5.756 1.681 0.2106 -0.4824 -0.0003 16717TIP3 H215257 3.154 5.809 1.556 -0.2205 0.0936 0.4706 16718TIP3 OH215258 6.463 9.208 1.174 0.6636 -0.3443 0.2848 16718TIP3 H115259 6.368 9.215 1.187 0.0686 -2.0179 -2.2714 16718TIP3 H215260 6.495 9.297 1.183 -1.6164 0.7739 -1.3919 16719TIP3 OH215261 11.309 7.662 11.195 -0.5895 -0.2826 -0.0784 16719TIP3 H115262 11.253 7.696 11.126 -0.6606 -0.3129 -0.0354 16719TIP3 H215263 11.373 7.608 11.150 -0.0224 0.4946 -0.2321 16720TIP3 OH215264 6.390 0.206 1.550 -0.1735 -0.7069 -0.2699 16720TIP3 H115265 6.296 0.188 1.547 -1.2015 3.7806 -1.9704 16720TIP3 H215266 6.402 0.263 1.626 1.1324 -0.8639 -0.3321 16721TIP3 OH215267 4.779 0.970 9.990 -0.0655 0.0605 -0.4763 16721TIP3 H115268 4.741 0.946 10.075 -0.6617 2.4137 0.0098 16721TIP3 H215269 4.870 0.990 10.009 -0.3149 1.0474 -0.2694 16722TIP3 OH215270 7.656 8.716 13.275 -0.1984 -0.0537 0.2742 16722TIP3 H115271 7.651 8.755 13.363 2.1227 2.8217 -0.6837 16722TIP3 H215272 7.748 8.728 13.250 -1.0143 0.2003 -2.9567 16723TIP3 OH215273 11.708 0.454 4.728 0.3342 0.4572 -0.0600 16723TIP3 H115274 11.722 0.390 4.658 4.9854 0.0704 0.8995 16723TIP3 H215275 11.723 0.404 4.809 -2.4932 1.4344 1.1898 16724TIP3 OH215276 9.974 6.875 1.115 0.1781 -0.3553 -0.1941 16724TIP3 H115277 10.035 6.806 1.093 -0.7595 -0.8008 -1.5449 16724TIP3 H215278 9.920 6.839 1.186 -0.4767 -1.1320 -1.0687 16725TIP3 OH215279 4.293 7.493 1.936 -0.1107 0.2752 0.3660 16725TIP3 H115280 4.228 7.435 1.975 -0.9571 1.2567 0.4716 16725TIP3 H215281 4.364 7.435 1.910 0.2351 -0.5034 2.8004 16726TIP3 OH215282 7.581 9.287 14.196 -0.2737 0.2422 0.3367 16726TIP3 H115283 7.526 9.300 14.119 -2.2254 0.9980 1.7834 16726TIP3 H215284 7.565 9.195 14.220 0.3357 0.0061 -0.1244 16727TIP3 OH215285 0.272 8.627 2.111 -0.1163 -0.4174 -0.1500 16727TIP3 H115286 0.324 8.603 2.034 1.5748 -0.2108 0.8813 16727TIP3 H215287 0.254 8.720 2.100 -1.1369 -0.6874 -0.9743 16728TIP3 OH215288 10.225 5.023 1.940 0.1665 -0.5249 1.3766 16728TIP3 H115289 10.208 5.110 1.904 1.6514 -0.7527 0.0229 16728TIP3 H215290 10.243 4.968 1.864 0.4385 -1.7476 2.2865 16729TIP3 OH215291 8.438 8.555 11.394 -0.3996 0.7710 -0.2962 16729TIP3 H115292 8.479 8.506 11.465 0.7446 0.8103 -0.9162 16729TIP3 H215293 8.506 8.614 11.363 -1.1738 1.3990 -0.8258 16730TIP3 OH215294 6.126 8.091 1.171 -1.0114 0.2773 0.7566 16730TIP3 H115295 6.192 8.024 1.190 -0.3498 0.4412 -0.7526 16730TIP3 H215296 6.144 8.117 1.080 -1.7924 1.8876 1.0175 16731TIP3 OH215297 6.145 1.282 4.955 0.0768 0.8074 -0.2641 16731TIP3 H115298 6.147 1.316 4.865 0.9037 0.5659 -0.3406 16731TIP3 H215299 6.066 1.321 4.993 -0.1273 1.1385 -1.0056 16732TIP3 OH215300 11.677 6.091 10.413 0.1636 -0.1983 0.0688 16732TIP3 H115301 11.648 6.034 10.342 0.6125 -1.1637 0.6444 16732TIP3 H215302 11.766 6.061 10.432 1.0466 1.7609 -0.7010 16733TIP3 OH215303 3.992 7.502 13.242 0.2795 -0.2985 0.5776 16733TIP3 H115304 4.018 7.414 13.213 0.6359 -0.4079 1.2071 16733TIP3 H215305 3.967 7.490 13.334 2.0612 0.5795 1.2051 16734TIP3 OH215306 6.974 4.347 12.265 0.1802 0.5343 0.1014 16734TIP3 H115307 6.908 4.327 12.198 -0.2609 -0.3762 0.7785 16734TIP3 H215308 6.943 4.301 12.343 1.5973 0.1266 0.4524 16735TIP3 OH215309 8.106 5.893 11.203 0.4743 0.1960 0.0849 16735TIP3 H115310 8.177 5.829 11.194 -2.0715 -2.6164 -1.6147 16735TIP3 H215311 8.049 5.857 11.270 -0.9786 0.7133 -0.8269 16736TIP3 OH215312 8.813 5.965 0.761 0.0161 1.1241 -0.0754 16736TIP3 H115313 8.853 5.886 0.724 -0.2534 -0.7042 3.1916 16736TIP3 H215314 8.880 6.032 0.751 1.4391 -0.2661 -0.3077 16737TIP3 OH215315 2.817 7.950 11.613 -0.0267 -0.0380 0.0059 16737TIP3 H115316 2.851 7.873 11.658 0.9826 0.7016 0.5199 16737TIP3 H215317 2.839 7.935 11.521 1.9545 0.5352 0.3487 16738TIP3 OH215318 7.311 9.538 12.212 0.5770 0.1953 -0.2191 16738TIP3 H115319 7.225 9.569 12.240 0.0618 -1.3408 0.0250 16738TIP3 H215320 7.300 9.520 12.119 0.3493 -0.8193 -0.0120 16739TIP3 OH215321 9.643 3.095 4.277 0.3466 -0.0943 -0.4227 16739TIP3 H115322 9.621 3.116 4.368 -0.9335 -0.8799 -0.5220 16739TIP3 H215323 9.593 3.159 4.225 0.5950 -0.0312 -0.5839 16740TIP3 OH215324 11.507 8.375 8.603 -0.1598 -0.3210 -1.0538 16740TIP3 H115325 11.600 8.360 8.622 -1.0603 -4.2777 1.4155 16740TIP3 H215326 11.488 8.459 8.645 1.7571 -0.7629 0.9345 16741TIP3 OH215327 10.922 5.739 0.304 0.5816 0.7542 -0.2969 16741TIP3 H115328 10.880 5.805 0.249 1.2099 1.8810 0.5315 16741TIP3 H215329 10.997 5.709 0.252 -1.1764 -1.3486 -1.8330 16742TIP3 OH215330 3.662 7.987 1.834 -0.2997 0.3836 -0.2084 16742TIP3 H115331 3.579 8.028 1.813 -0.2523 0.8486 0.4992 16742TIP3 H215332 3.641 7.922 1.901 0.2468 2.2796 1.9370 16743TIP3 OH215333 9.600 9.113 1.016 -0.4985 -0.0460 0.1082 16743TIP3 H115334 9.572 9.100 0.925 -0.9003 -3.0869 0.5624 16743TIP3 H215335 9.519 9.106 1.066 -0.0253 -0.2959 0.8440 16744TIP3 OH215336 8.316 5.847 10.673 -0.3215 0.2800 -0.0050 16744TIP3 H115337 8.304 5.936 10.706 0.8292 1.2466 -2.0531 16744TIP3 H215338 8.403 5.821 10.703 -0.2334 0.2490 -0.2866 16745TIP3 OH215339 0.007 7.691 4.286 -0.2212 0.0541 -0.1215 16745TIP3 H115340 12.249 7.749 4.360 -1.1474 0.2219 -0.4837 16745TIP3 H215341 12.232 7.737 4.210 2.2226 0.7374 -0.9883 16746TIP3 OH215342 5.860 11.605 12.157 -0.2601 -0.1210 -0.6175 16746TIP3 H115343 5.790 11.670 12.165 -1.4125 -1.2978 -0.7777 16746TIP3 H215344 5.824 11.527 12.200 0.7041 -0.9468 -1.2789 16747TIP3 OH215345 1.466 9.973 11.646 0.4604 -0.2119 0.3451 16747TIP3 H115346 1.426 10.051 11.683 -2.1185 -0.0728 -2.4192 16747TIP3 H215347 1.503 10.002 11.563 0.6220 -1.6614 -0.1174 16748TIP3 OH215348 2.181 5.973 14.189 -0.1207 -0.3172 -0.3047 16748TIP3 H115349 2.245 5.940 0.019 -2.0931 2.0960 3.2270 16748TIP3 H215350 2.214 6.059 14.164 -0.0137 -0.7352 -1.7344 16749TIP3 OH215351 7.546 9.035 10.893 0.2624 -0.3312 0.5968 16749TIP3 H115352 7.556 8.972 10.964 1.6754 -0.1933 0.5439 16749TIP3 H215353 7.612 9.102 10.911 -0.9446 0.9548 0.4482 16750TIP3 OH215354 10.664 0.420 9.498 0.4692 0.0072 0.1793 16750TIP3 H115355 10.730 0.351 9.507 0.0305 -0.2729 1.6118 16750TIP3 H215356 10.714 0.501 9.491 0.9725 -0.2961 0.2262 16751TIP3 OH215357 3.912 7.178 13.701 -0.1911 0.8349 0.1914 16751TIP3 H115358 3.892 7.089 13.732 -0.3196 0.7171 -0.2283 16751TIP3 H215359 3.884 7.235 13.773 -0.0380 0.5333 0.4943 16752TIP3 OH215360 10.181 12.017 10.995 0.4386 -0.6719 0.3578 16752TIP3 H115361 10.166 12.086 11.060 -1.8323 -1.4608 0.7403 16752TIP3 H215362 10.236 12.059 10.929 -1.7295 1.9415 0.0163 16753TIP3 OH215363 2.089 3.078 4.458 -0.5328 0.0315 -0.6075 16753TIP3 H115364 2.050 3.075 4.545 3.7498 -0.7035 1.5763 16753TIP3 H215365 2.091 3.171 4.436 -1.4844 0.2574 0.1614 16754TIP3 OH215366 0.371 9.144 3.088 0.0970 0.8166 0.1103 16754TIP3 H115367 0.317 9.172 3.014 0.2966 0.2801 -0.2428 16754TIP3 H215368 0.434 9.082 3.051 -1.1232 -1.1000 1.0554 16755TIP3 OH215369 4.086 3.894 11.777 -0.1045 -0.3314 0.5077 16755TIP3 H115370 4.040 3.949 11.714 -0.1777 0.2685 1.0787 16755TIP3 H215371 4.156 3.949 11.811 1.6122 -1.4953 -0.9570 16756TIP3 OH215372 3.739 10.172 11.818 0.0935 0.1290 0.4889 16756TIP3 H115373 3.732 10.094 11.872 -1.0223 -0.8810 -1.0202 16756TIP3 H215374 3.653 10.215 11.826 -0.7136 -0.9164 -1.6461 16757TIP3 OH215375 7.787 0.056 14.135 0.5972 0.2170 -0.1766 16757TIP3 H115376 7.829 0.009 14.208 -0.5550 -1.2963 -0.4411 16757TIP3 H215377 7.843 0.037 14.060 0.4316 -0.3028 -0.1735 16758TIP3 OH215378 6.186 5.645 12.809 -0.0713 0.6122 0.6684 16758TIP3 H115379 6.145 5.606 12.887 0.8295 -0.1011 0.8021 16758TIP3 H215380 6.220 5.729 12.839 -0.5762 0.7749 0.7956 16759TIP3 OH215381 0.410 11.016 12.006 -0.0934 0.1733 -0.5139 16759TIP3 H115382 0.452 11.102 12.003 -0.3970 0.3106 -2.6650 16759TIP3 H215383 0.393 11.000 12.099 2.4510 1.2078 0.2191 16760TIP3 OH215384 1.162 2.021 13.825 -0.1746 0.3577 0.5100 16760TIP3 H115385 1.235 2.081 13.841 1.3587 -1.0170 -0.9759 16760TIP3 H215386 1.201 1.934 13.832 -1.6005 -0.4082 -0.5769 16761TIP3 OH215387 7.926 9.896 0.162 -0.0170 0.1925 0.1072 16761TIP3 H115388 7.840 9.863 0.189 -0.3963 -0.1926 -1.4537 16761TIP3 H215389 7.989 9.845 0.214 -0.7070 -0.2775 0.4961 16762TIP3 OH215390 2.129 12.062 0.972 -0.1548 -0.0072 -0.3154 16762TIP3 H115391 2.151 12.029 0.885 -0.9837 -1.5591 0.0177 16762TIP3 H215392 2.211 12.059 1.021 0.7258 2.5535 -1.4862 16763TIP3 OH215393 9.573 4.133 14.081 -0.3951 0.0332 0.7949 16763TIP3 H115394 9.531 4.219 14.076 -2.1595 -0.7908 0.6545 16763TIP3 H215395 9.610 4.120 13.994 -1.9561 -0.1909 0.1199 16764TIP3 OH215396 8.167 7.981 1.430 -0.7701 0.4819 -0.2976 16764TIP3 H115397 8.163 8.026 1.514 -1.1877 0.5780 -0.3688 16764TIP3 H215398 8.151 8.050 1.365 0.6263 0.6283 -0.5263 16765TIP3 OH215399 9.261 5.224 13.854 -0.1717 0.5479 -0.4585 16765TIP3 H115400 9.227 5.270 13.777 -2.0877 0.0602 0.0243 16765TIP3 H215401 9.183 5.183 13.893 1.3550 -3.0043 -0.7703 16766TIP3 OH215402 9.709 11.516 12.108 -0.3548 -0.2557 0.5911 16766TIP3 H115403 9.795 11.492 12.074 -0.7519 0.3082 -0.8848 16766TIP3 H215404 9.678 11.438 12.154 1.2198 -0.2374 1.7781 16767TIP3 OH215405 9.461 2.353 2.821 -0.7940 0.5134 -0.5831 16767TIP3 H115406 9.506 2.428 2.859 1.5549 0.5287 -3.0708 16767TIP3 H215407 9.517 2.278 2.843 -0.4222 0.2698 -2.2398 16768TIP3 OH215408 10.406 11.496 3.297 -0.0099 -0.1844 0.0386 16768TIP3 H115409 10.463 11.566 3.264 1.8786 -1.1032 1.1805 16768TIP3 H215410 10.318 11.531 3.288 0.5427 0.7071 -3.2796 16769TIP3 OH215411 2.053 0.160 11.087 0.4075 -0.0118 -0.3703 16769TIP3 H115412 2.087 0.225 11.148 -0.3294 -0.7075 0.8285 16769TIP3 H215413 2.086 0.187 11.002 2.0248 0.6028 0.4191 16770TIP3 OH215414 0.010 2.703 1.126 0.0950 -0.1819 0.1106 16770TIP3 H115415 12.215 2.626 1.121 -1.5778 0.8947 1.4578 16770TIP3 H215416 0.091 2.671 1.166 -0.2184 -1.3944 -0.1774 16771TIP3 OH215417 8.359 0.368 12.064 0.4180 0.0613 -0.1674 16771TIP3 H115418 8.313 0.451 12.066 0.6903 0.2390 -1.1833 16771TIP3 H215419 8.314 0.316 11.997 0.8933 -0.2353 -0.2630 16772TIP3 OH215420 10.801 6.559 3.150 -0.0957 -0.0592 -0.5900 16772TIP3 H115421 10.756 6.517 3.224 -0.4812 0.2887 -0.6200 16772TIP3 H215422 10.881 6.596 3.188 0.3847 -1.0491 -0.6176 16773TIP3 OH215423 0.039 10.957 1.306 0.4109 -0.0647 -0.2940 16773TIP3 H115424 0.056 10.893 1.375 0.7900 -0.1423 -0.4600 16773TIP3 H215425 0.108 11.022 1.315 0.3997 -0.0175 -0.5341 16774TIP3 OH215426 2.550 4.870 3.086 0.0140 0.1707 0.4962 16774TIP3 H115427 2.468 4.901 3.048 -0.2223 -1.4602 -0.4044 16774TIP3 H215428 2.525 4.800 3.146 0.5925 1.1868 1.9996 16775TIP3 OH215429 12.253 0.658 13.201 0.2031 0.0398 0.2180 16775TIP3 H115430 0.026 0.583 13.251 1.7026 -1.1200 -2.3360 16775TIP3 H215431 12.159 0.659 13.221 0.0402 -2.8149 0.0789 16776TIP3 OH215432 3.205 7.984 11.399 -0.6269 -1.0147 0.2894 16776TIP3 H115433 3.285 8.000 11.350 -1.2745 2.7543 0.1207 16776TIP3 H215434 3.209 7.892 11.424 0.9930 -2.5440 -4.5110 16777TIP3 OH215435 3.497 0.837 0.271 -0.4618 -0.3267 -0.5994 16777TIP3 H115436 3.475 0.747 0.247 -2.2984 -0.2204 0.5092 16777TIP3 H215437 3.553 0.828 0.349 -0.1152 -0.5153 -0.8676 16778TIP3 OH215438 6.682 10.624 10.789 0.1298 -0.5167 0.3189 16778TIP3 H115439 6.605 10.568 10.796 0.8653 -1.7030 -0.6654 16778TIP3 H215440 6.727 10.613 10.873 0.4827 -1.7714 -0.0159 16779TIP3 OH215441 4.678 4.284 13.902 0.4211 0.3029 0.3884 16779TIP3 H115442 4.745 4.240 13.953 -1.1068 -3.3718 -0.4239 16779TIP3 H215443 4.595 4.257 13.942 -0.6941 1.1773 -1.1982 16780TIP3 OH215444 9.711 0.887 13.633 -0.9567 -0.0450 0.1995 16780TIP3 H115445 9.713 0.884 13.537 0.8003 0.0405 0.2156 16780TIP3 H215446 9.707 0.980 13.654 0.7631 0.0435 0.2112 16781TIP3 OH215447 8.399 2.060 0.168 0.3003 0.0065 0.0119 16781TIP3 H115448 8.410 2.155 0.176 1.7128 -0.1823 0.4889 16781TIP3 H215449 8.411 2.043 0.075 2.5725 0.0384 0.2403 16782TIP3 OH215450 5.065 1.650 0.019 0.2628 0.0843 0.1108 16782TIP3 H115451 4.976 1.639 0.051 0.2412 1.4906 0.5809 16782TIP3 H215452 5.074 1.744 0.003 1.7507 0.0076 0.3431 16783TIP3 OH215453 2.200 3.874 0.683 0.3608 -0.2978 0.4522 16783TIP3 H115454 2.270 3.929 0.648 0.7996 -1.6192 -0.8828 16783TIP3 H215455 2.220 3.865 0.776 1.1345 0.5234 0.3781 16784TIP3 OH215456 2.722 1.221 0.479 0.1967 0.1554 -0.6228 16784TIP3 H115457 2.795 1.276 0.451 -0.2595 1.0599 -0.1058 16784TIP3 H215458 2.655 1.235 0.412 -0.0300 0.4791 -0.3345 16785TIP3 OH215459 9.348 5.746 12.460 -0.8502 -0.2722 0.2299 16785TIP3 H115460 9.325 5.838 12.472 0.4029 0.3238 -1.5074 16785TIP3 H215461 9.279 5.712 12.402 -0.9900 -0.2692 0.3943 16786TIP3 OH215462 3.376 0.291 9.907 0.2784 0.0815 -0.3071 16786TIP3 H115463 3.444 0.233 9.872 3.3171 1.1843 3.1250 16786TIP3 H215464 3.330 0.237 9.971 -0.8072 -0.0884 -1.2083 16787TIP3 OH215465 1.660 9.603 4.279 -0.3768 0.0822 0.2526 16787TIP3 H115466 1.734 9.579 4.336 -1.6083 -1.0835 1.4249 16787TIP3 H215467 1.632 9.688 4.312 0.4838 0.5927 -0.2785 16788TIP3 OH215468 0.069 1.387 0.827 0.0281 0.4469 0.4372 16788TIP3 H115469 0.065 1.334 0.907 0.5604 0.3100 0.3789 16788TIP3 H215470 0.130 1.457 0.847 -0.7250 1.0908 0.5323 16789TIP3 OH215471 1.356 4.622 12.778 -0.1970 0.2493 0.5208 16789TIP3 H115472 1.333 4.626 12.871 -0.1483 -1.8497 0.6738 16789TIP3 H215473 1.451 4.624 12.776 -0.1245 -1.3095 0.6916 16790TIP3 OH215474 5.471 10.540 1.697 -0.5847 0.2669 0.5755 16790TIP3 H115475 5.436 10.619 1.656 0.5353 0.1353 -0.7226 16790TIP3 H215476 5.396 10.500 1.740 -1.5282 1.1702 -0.1777 16791TIP3 OH215477 2.282 10.533 2.749 0.0784 0.2524 0.1343 16791TIP3 H115478 2.193 10.532 2.714 -0.0770 1.0604 0.4678 16791TIP3 H215479 2.323 10.608 2.707 0.5558 -0.0327 0.0943 16792TIP3 OH215480 11.003 1.909 2.121 -0.0663 -0.3808 0.2040 16792TIP3 H115481 11.080 1.929 2.174 0.4274 1.4565 -1.0871 16792TIP3 H215482 10.944 1.864 2.180 1.2425 -0.1573 1.7477 16793TIP3 OH215483 5.613 2.067 5.096 0.5021 -0.3714 -0.5898 16793TIP3 H115484 5.550 2.118 5.147 1.5884 1.4799 -0.9995 16793TIP3 H215485 5.596 1.976 5.120 -1.0247 0.2212 0.7426 16794TIP3 OH215486 11.652 11.132 2.847 -0.1562 0.3428 -0.2782 16794TIP3 H115487 11.597 11.111 2.923 0.3587 0.3572 0.1020 16794TIP3 H215488 11.709 11.202 2.878 0.3024 0.0991 -0.5753 16795TIP3 OH215489 4.187 6.783 11.629 -0.4495 0.0533 0.5221 16795TIP3 H115490 4.214 6.733 11.552 -2.9119 -1.9560 0.8158 16795TIP3 H215491 4.167 6.870 11.595 2.2933 0.4425 -0.3267 16796TIP3 OH215492 6.219 6.199 0.569 0.1388 -0.4564 0.3666 16796TIP3 H115493 6.258 6.278 0.531 -1.0826 -0.0877 -0.1637 16796TIP3 H215494 6.250 6.128 0.513 -0.5623 -0.0772 -0.5211 16797TIP3 OH215495 10.705 2.948 2.905 -0.1488 0.3341 -0.2765 16797TIP3 H115496 10.690 3.020 2.967 -1.5102 -0.4609 0.3554 16797TIP3 H215497 10.683 2.869 2.954 -0.0578 -0.4099 -1.4018 16798TIP3 OH215498 6.322 9.454 12.018 0.3323 -0.3825 -0.0037 16798TIP3 H115499 6.227 9.448 12.004 0.2230 -1.2572 0.9582 16798TIP3 H215500 6.351 9.363 12.020 0.9494 -0.1677 1.2230 16799TIP3 OH215501 11.641 4.223 2.500 -0.0218 0.2506 0.5670 16799TIP3 H115502 11.704 4.267 2.444 -0.6195 -0.6502 -0.8728 16799TIP3 H215503 11.601 4.156 2.444 -2.9481 1.4068 1.0651 16800TIP3 OH215504 4.976 6.715 2.580 -0.1288 0.2353 0.3827 16800TIP3 H115505 4.966 6.752 2.668 -1.6434 0.2923 0.2046 16800TIP3 H215506 4.948 6.785 2.522 -1.1696 -0.5042 -0.0389 16801TIP3 OH215507 7.232 9.185 0.747 -0.2156 -0.0432 0.6780 16801TIP3 H115508 7.175 9.236 0.689 0.1811 -1.6290 -1.2431 16801TIP3 H215509 7.183 9.104 0.762 0.2427 -0.1686 1.5748 16802TIP3 OH215510 11.008 8.234 1.098 -0.2232 -0.3605 -1.1047 16802TIP3 H115511 10.999 8.284 1.017 -0.9364 0.5675 -0.4782 16802TIP3 H215512 10.944 8.273 1.157 2.3749 1.1421 0.9593 16803TIP3 OH215513 0.877 9.839 0.545 0.3866 0.5238 0.7083 16803TIP3 H115514 0.883 9.912 0.607 3.0496 0.4993 0.6119 16803TIP3 H215515 0.959 9.843 0.495 -0.3425 -1.2674 -0.7526 16804TIP3 OH215516 1.109 6.733 13.450 0.0452 0.2757 -0.2945 16804TIP3 H115517 1.141 6.793 13.383 -0.7160 1.1279 0.0717 16804TIP3 H215518 1.037 6.781 13.492 -1.2902 -1.3103 -0.6875 16805TIP3 OH215519 0.189 2.536 4.380 -0.1552 0.5959 -0.3932 16805TIP3 H115520 0.132 2.610 4.358 0.3812 0.7687 -1.3063 16805TIP3 H215521 0.191 2.483 4.300 -0.4247 -0.3397 0.2100 16806TIP3 OH215522 9.978 1.326 10.416 -0.0732 0.9894 -0.1754 16806TIP3 H115523 10.002 1.257 10.478 0.1025 2.0920 1.0196 16806TIP3 H215524 9.912 1.285 10.360 -0.0265 -0.1294 0.5501 16807TIP3 OH215525 5.709 0.896 9.174 0.2073 0.3089 0.2379 16807TIP3 H115526 5.667 0.891 9.259 -0.5780 0.7087 -0.1137 16807TIP3 H215527 5.665 0.829 9.121 0.4884 0.2620 0.0596 16808TIP3 OH215528 10.980 7.816 12.049 -0.1421 -0.3365 0.0983 16808TIP3 H115529 10.941 7.858 12.126 -1.3539 0.1912 -0.7735 16808TIP3 H215530 10.912 7.756 12.017 0.8564 -1.5781 0.2080 16809TIP3 OH215531 3.557 8.605 12.540 -0.0165 -0.4857 0.8144 16809TIP3 H115532 3.587 8.519 12.568 1.1604 0.3370 2.2160 16809TIP3 H215533 3.620 8.666 12.578 -0.3912 0.9540 -0.7786 16810TIP3 OH215534 0.879 2.789 4.764 -0.4431 -0.7413 -0.1791 16810TIP3 H115535 0.838 2.702 4.759 0.5338 -1.4733 2.5862 16810TIP3 H215536 0.900 2.810 4.673 -2.8267 -2.3103 -1.2062 16811TIP3 OH215537 7.113 2.212 11.837 0.0118 -0.5217 -0.0492 16811TIP3 H115538 7.098 2.138 11.895 -0.0322 -0.9835 -0.6329 16811TIP3 H215539 7.196 2.249 11.866 0.7734 -1.6974 -0.6678 16812TIP3 OH215540 6.831 1.072 3.255 0.1456 0.2472 -0.3663 16812TIP3 H115541 6.755 1.096 3.308 -0.0901 -1.3363 0.0716 16812TIP3 H215542 6.877 1.006 3.307 1.0670 0.1756 -1.2255 16813TIP3 OH215543 6.347 10.149 0.161 0.1650 -0.4197 0.7554 16813TIP3 H115544 6.439 10.132 0.140 -0.5726 -1.9460 -1.7382 16813TIP3 H215545 6.343 10.142 0.256 2.4728 -1.1329 0.8827 16814TIP3 OH215546 8.048 1.864 11.315 0.5566 0.4296 -0.0316 16814TIP3 H115547 8.074 1.783 11.359 0.6934 0.0600 -0.7842 16814TIP3 H215548 8.019 1.922 11.386 -0.4488 -0.6170 0.4353 16815TIP3 OH215549 0.481 8.871 10.064 0.7711 -0.2123 0.2975 16815TIP3 H115550 0.468 8.959 10.099 1.5582 0.7382 -1.6640 16815TIP3 H215551 0.425 8.815 10.119 -2.0565 1.9141 -0.1585 16816TIP3 OH215552 2.202 4.394 1.743 0.1335 0.7308 0.4896 16816TIP3 H115553 2.242 4.329 1.801 0.4964 2.9344 2.8897 16816TIP3 H215554 2.108 4.385 1.758 -0.3525 -2.3439 -2.8515 16817TIP3 OH215555 4.598 0.818 4.841 0.0642 0.3477 0.3843 16817TIP3 H115556 4.614 0.874 4.765 0.7012 0.5818 0.6917 16817TIP3 H215557 4.544 0.871 4.899 1.7834 1.1863 1.2932 16818TIP3 OH215558 11.738 0.760 3.106 -0.0623 0.6109 0.2818 16818TIP3 H115559 11.738 0.693 3.174 -1.2903 0.8147 0.5020 16818TIP3 H215560 11.746 0.711 3.024 -1.3437 0.1405 0.4143 16819TIP3 OH215561 4.197 11.296 2.990 0.0325 0.2212 0.8147 16819TIP3 H115562 4.216 11.236 2.917 -0.6596 0.0798 0.7382 16819TIP3 H215563 4.281 11.309 3.033 0.2991 -0.3545 0.4865 16820TIP3 OH215564 1.922 4.880 12.870 0.2166 0.5782 0.1655 16820TIP3 H115565 1.831 4.901 12.893 -0.1877 0.2467 -1.0827 16820TIP3 H215566 1.916 4.835 12.786 1.3999 -0.9809 0.8622 16821TIP3 OH215567 1.501 2.166 12.376 0.0803 -0.0313 -0.0316 16821TIP3 H115568 1.557 2.235 12.411 -0.9633 0.5936 0.4502 16821TIP3 H215569 1.431 2.212 12.330 0.4346 -0.8156 -1.4374 16822TIP3 OH215570 9.116 8.792 13.102 -0.2907 0.5114 -0.4377 16822TIP3 H115571 9.129 8.886 13.091 -0.5368 0.3835 -2.1510 16822TIP3 H215572 9.036 8.784 13.155 0.1793 1.2487 0.3996 16823TIP3 OH215573 6.338 7.519 11.338 0.5518 0.5273 0.2986 16823TIP3 H115574 6.321 7.506 11.431 1.2886 0.7335 0.4642 16823TIP3 H215575 6.345 7.614 11.328 0.9745 0.4778 0.1201 16824TIP3 OH215576 9.200 10.482 4.368 -0.5998 -0.7810 -0.0697 16824TIP3 H115577 9.233 10.566 4.335 0.5104 -1.0980 0.2048 16824TIP3 H215578 9.111 10.477 4.335 -1.7181 1.8066 2.1351 16825TIP3 OH215579 8.464 4.665 12.982 -0.4408 0.0353 -0.5068 16825TIP3 H115580 8.560 4.663 12.989 -0.4927 -0.2331 0.1904 16825TIP3 H215581 8.446 4.619 12.899 0.0085 -0.4652 -0.3379 16826TIP3 OH215582 8.934 2.764 4.248 -0.1482 -0.2687 0.0105 16826TIP3 H115583 8.980 2.698 4.196 1.5162 -0.6908 1.9156 16826TIP3 H215584 8.998 2.834 4.260 -0.9141 0.3647 0.4842 16827TIP3 OH215585 9.473 6.719 0.722 -0.0554 -0.0734 0.4893 16827TIP3 H115586 9.559 6.758 0.703 0.2530 -0.4387 1.0717 16827TIP3 H215587 9.471 6.713 0.818 -0.1176 -1.4176 0.4155 16828TIP3 OH215588 6.070 1.311 4.467 -0.1165 0.7421 0.0329 16828TIP3 H115589 6.032 1.258 4.398 -1.2404 0.5459 0.7752 16828TIP3 H215590 6.162 1.321 4.443 -0.7418 1.7317 -2.1315 16829TIP3 OH215591 8.898 1.576 10.548 -0.0115 0.4526 -0.4707 16829TIP3 H115592 8.835 1.525 10.497 -1.5406 -0.2966 2.0133 16829TIP3 H215593 8.914 1.523 10.626 0.5173 2.5415 0.9164 16830TIP3 OH215594 7.880 1.981 2.564 -0.4858 0.3128 0.4989 16830TIP3 H115595 7.805 1.927 2.538 -0.2923 0.8394 -1.2544 16830TIP3 H215596 7.956 1.928 2.543 -0.3085 -0.3598 2.5882 16831TIP3 OH215597 1.578 1.069 0.232 0.3140 -0.0972 -0.1455 16831TIP3 H115598 1.624 1.110 0.160 -0.3233 -0.8202 -0.9938 16831TIP3 H215599 1.628 0.989 0.251 0.6811 0.2703 0.4595 16832TIP3 OH215600 4.747 2.143 4.209 -0.3701 -0.6430 0.3553 16832TIP3 H115601 4.745 2.227 4.163 2.2287 -0.2639 0.7795 16832TIP3 H215602 4.676 2.149 4.272 0.4987 1.8245 1.2391 16833TIP3 OH215603 2.417 4.542 10.517 -0.4590 -0.5440 -0.0079 16833TIP3 H115604 2.384 4.606 10.454 -2.0464 -0.4953 0.8186 16833TIP3 H215605 2.498 4.581 10.551 0.7187 -0.8041 -2.3338 16834TIP3 OH215606 11.949 9.516 13.452 0.3372 -0.0398 -0.5463 16834TIP3 H115607 11.891 9.447 13.483 1.7888 -1.3311 -0.5860 16834TIP3 H215608 11.894 9.569 13.394 -1.7351 0.9056 2.0798 16835TIP3 OH215609 11.355 1.032 4.601 -0.2048 -0.3073 0.0651 16835TIP3 H115610 11.298 0.960 4.627 -1.6154 0.2617 -1.2913 16835TIP3 H215611 11.304 1.111 4.617 0.4722 0.2718 -0.5008 16836TIP3 OH215612 8.897 3.685 10.211 0.7244 0.3192 -0.6492 16836TIP3 H115613 8.876 3.778 10.200 -0.8037 0.1907 0.8144 16836TIP3 H215614 8.903 3.672 10.305 -1.2281 -1.4613 -0.6784 16837TIP3 OH215615 5.662 5.950 2.584 0.3789 0.1178 0.3807 16837TIP3 H115616 5.717 5.954 2.662 0.0802 -0.9778 0.6680 16837TIP3 H215617 5.631 5.859 2.581 -0.7936 0.5167 -0.1963 16838TIP3 OH215618 11.450 0.493 12.971 -0.1407 0.1828 0.1308 16838TIP3 H115619 11.457 0.570 13.027 -0.1665 -0.4553 1.0296 16838TIP3 H215620 11.483 0.421 13.024 0.3529 -0.3526 -0.8710 16839TIP3 OH215621 9.145 3.884 13.388 0.0156 0.2085 0.0004 16839TIP3 H115622 9.049 3.891 13.379 -0.3917 -3.3342 0.2854 16839TIP3 H215623 9.160 3.792 13.407 3.6421 0.4462 -1.1624 16840TIP3 OH215624 12.228 3.093 10.010 0.5117 0.4799 -0.0696 16840TIP3 H115625 12.191 3.168 9.964 0.8479 1.8575 1.8310 16840TIP3 H215626 12.175 3.019 9.980 -0.7619 1.6762 -0.9085 16841TIP3 OH215627 11.270 3.294 1.694 -0.5174 0.1174 -0.4150 16841TIP3 H115628 11.275 3.229 1.623 -0.8018 -0.1474 -0.1979 16841TIP3 H215629 11.189 3.272 1.740 0.6205 -0.9545 1.2015 16842TIP3 OH215630 7.335 12.246 5.377 0.5877 -0.2172 0.2826 16842TIP3 H115631 7.328 0.009 5.285 -0.4270 0.9985 0.6520 16842TIP3 H215632 7.261 12.188 5.392 0.1910 0.3476 0.5466 16843TIP3 OH215633 10.281 4.743 2.127 -0.1552 0.3705 0.0181 16843TIP3 H115634 10.224 4.819 2.132 1.2999 1.6476 -1.3782 16843TIP3 H215635 10.270 4.698 2.210 -1.7964 1.5652 0.4859 16844TIP3 OH215636 2.199 10.241 13.989 0.4464 0.1810 -0.1867 16844TIP3 H115637 2.213 10.167 14.049 0.6821 -0.0287 -0.4962 16844TIP3 H215638 2.106 10.263 13.999 0.5706 0.3902 0.5293 16845TIP3 OH215639 11.043 3.055 1.425 0.4853 0.2377 0.2516 16845TIP3 H115640 10.949 3.048 1.408 0.6875 0.3819 -1.0850 16845TIP3 H215641 11.054 3.138 1.472 0.0431 0.7327 -0.5046 16846TIP3 OH215642 10.450 1.641 0.509 0.2043 0.5085 0.2436 16846TIP3 H115643 10.521 1.629 0.572 0.8266 0.4290 -0.4603 16846TIP3 H215644 10.424 1.733 0.519 0.5834 0.6081 0.3197 16847TIP3 OH215645 10.501 8.310 3.153 -0.2684 0.0825 0.8256 16847TIP3 H115646 10.497 8.405 3.142 -0.0890 -0.0269 -0.4069 16847TIP3 H215647 10.585 8.285 3.114 -1.5889 -0.8646 -1.6649 16848TIP3 OH215648 1.729 9.102 1.111 0.7680 0.4422 0.8932 16848TIP3 H115649 1.726 9.047 1.189 -1.5424 1.1237 1.3738 16848TIP3 H215650 1.686 9.050 1.043 -0.2952 1.1173 1.0194 16849TIP3 OH215651 1.836 1.972 1.366 0.2129 0.1134 0.1555 16849TIP3 H115652 1.775 2.030 1.413 -0.0580 0.5957 -0.7555 16849TIP3 H215653 1.897 1.942 1.433 0.3284 1.4269 0.6843 16850TIP3 OH215654 10.913 0.984 11.620 -0.9383 -0.5247 0.5247 16850TIP3 H115655 10.854 0.930 11.673 -1.8430 -0.4269 -0.3372 16850TIP3 H215656 10.855 1.027 11.557 0.1731 -1.3390 -1.1357 16851TIP3 OH215657 8.646 5.916 11.830 -0.3355 0.0117 0.0614 16851TIP3 H115658 8.661 6.010 11.823 -0.0614 0.1787 2.1729 16851TIP3 H215659 8.734 5.878 11.839 -0.4834 -0.3730 -0.0715 16852TIP3 OH215660 6.421 11.885 12.164 0.3844 -0.3290 -0.2816 16852TIP3 H115661 6.423 11.814 12.229 0.4504 0.7823 0.9701 16852TIP3 H215662 6.376 11.847 12.089 -2.7211 -0.7175 1.5885 16853TIP3 OH215663 11.295 3.059 10.539 -0.0888 0.2966 0.4207 16853TIP3 H115664 11.231 2.988 10.526 -1.0369 1.2922 -0.5408 16853TIP3 H215665 11.250 3.122 10.595 -0.1612 1.2185 -0.6321 16854TIP3 OH215666 6.017 9.268 13.587 -0.3823 0.5011 0.5718 16854TIP3 H115667 5.969 9.200 13.540 -0.4436 1.8521 -1.4753 16854TIP3 H215668 5.999 9.252 13.679 -1.1262 -1.6737 0.0978 16855TIP3 OH215669 11.669 2.560 11.675 0.3272 0.5354 -0.0886 16855TIP3 H115670 11.730 2.519 11.614 -0.2187 -0.6580 0.1413 16855TIP3 H215671 11.710 2.550 11.761 -0.6976 -1.3744 0.2326 16856TIP3 OH215672 1.448 6.255 12.941 0.2882 0.0443 -0.1384 16856TIP3 H115673 1.443 6.249 12.846 0.3068 0.7207 -0.1874 16856TIP3 H215674 1.477 6.345 12.958 1.4341 -0.4188 0.4683 16857TIP3 OH215675 3.614 2.112 9.290 -0.1693 0.4838 -0.3236 16857TIP3 H115676 3.521 2.090 9.283 0.3850 -1.8455 -1.5921 16857TIP3 H215677 3.648 2.101 9.201 2.0079 -2.4674 0.7149 16858TIP3 OH215678 11.135 4.450 10.220 -0.0106 -0.2086 0.9986 16858TIP3 H115679 11.098 4.452 10.131 -0.3545 0.1925 1.1509 16858TIP3 H215680 11.230 4.460 10.206 -0.2836 3.5879 0.8388 16859TIP3 OH215681 3.366 10.791 11.456 -0.2532 0.2627 0.2503 16859TIP3 H115682 3.317 10.851 11.513 -0.8551 0.7870 -0.7869 16859TIP3 H215683 3.340 10.816 11.367 1.7876 0.4351 -0.3348 16860TIP3 OH215684 2.209 5.092 3.186 0.0442 -0.3634 -0.1741 16860TIP3 H115685 2.263 5.158 3.142 -1.3722 0.4851 -0.7221 16860TIP3 H215686 2.143 5.069 3.121 0.9217 -2.9187 -0.2719 16861TIP3 OH215687 11.646 11.720 1.197 0.2208 -0.3682 -0.1064 16861TIP3 H115688 11.701 11.693 1.123 0.5119 -1.5128 0.5163 16861TIP3 H215689 11.703 11.716 1.273 0.2175 1.8387 0.0751 16862TIP3 OH215690 2.463 8.715 9.912 0.5316 -0.4415 0.5858 16862TIP3 H115691 2.368 8.718 9.917 0.3898 2.0605 -1.3202 16862TIP3 H215692 2.493 8.773 9.982 0.5275 0.2737 0.0108 16863TIP3 OH215693 9.668 0.612 0.166 -0.3576 0.2633 0.3366 16863TIP3 H115694 9.660 0.519 0.148 -0.2464 0.3056 0.0472 16863TIP3 H215695 9.580 0.640 0.190 -0.4557 0.1449 0.1156 16864TIP3 OH215696 8.375 2.114 10.610 0.3168 0.1168 0.4551 16864TIP3 H115697 8.338 2.195 10.577 2.3830 0.3029 -1.6716 16864TIP3 H215698 8.406 2.135 10.698 -0.5494 1.1618 0.5264 16865TIP3 OH215699 11.223 7.896 13.549 -0.2308 -0.2345 -0.4740 16865TIP3 H115700 11.224 7.863 13.639 0.8322 0.8571 -0.0527 16865TIP3 H215701 11.246 7.989 13.557 1.0350 -0.3600 -1.9524 16866TIP3 OH215702 0.049 12.239 11.198 0.3202 0.4075 0.1699 16866TIP3 H115703 0.113 12.173 11.223 1.3491 -0.5344 -4.1113 16866TIP3 H215704 0.083 0.060 11.235 0.8378 -0.8628 2.7055 16867TIP3 OH215705 9.143 3.176 10.654 0.4421 0.5811 -0.0557 16867TIP3 H115706 9.228 3.174 10.698 0.1709 -0.4113 0.4788 16867TIP3 H215707 9.112 3.085 10.660 -0.7251 0.9640 -0.0808 16868TIP3 OH215708 2.552 0.855 12.312 0.0769 -0.0068 0.1454 16868TIP3 H115709 2.475 0.890 12.357 0.8812 -0.7676 2.2297 16868TIP3 H215710 2.625 0.906 12.346 0.5317 1.0722 -2.2008 16869TIP3 OH215711 3.350 5.254 2.711 0.4351 -0.2989 -0.6032 16869TIP3 H115712 3.343 5.194 2.786 0.9758 -0.8162 -0.9677 16869TIP3 H215713 3.322 5.202 2.636 0.3066 0.0943 -0.8305 16870TIP3 OH215714 3.317 5.259 12.686 -0.5968 0.0693 -0.4592 16870TIP3 H115715 3.380 5.309 12.635 -0.8761 -0.2735 -1.1434 16870TIP3 H215716 3.253 5.325 12.716 -0.5470 0.2390 -0.7229 16871TIP3 OH215717 10.555 2.227 0.005 -0.0348 0.1556 -0.5419 16871TIP3 H115718 10.573 2.256 14.149 -2.1840 -0.6952 -1.3141 16871TIP3 H215719 10.467 2.260 0.024 -0.1397 -0.7688 0.7666 16872TIP3 OH215720 2.595 2.128 13.206 -0.4081 -0.1266 0.1747 16872TIP3 H115721 2.630 2.040 13.214 0.6862 0.3513 1.0126 16872TIP3 H215722 2.532 2.136 13.278 0.6239 0.2491 1.0716 16873TIP3 OH215723 6.236 10.300 9.835 0.4151 -1.1167 -0.6308 16873TIP3 H115724 6.156 10.321 9.786 -0.8724 -1.3043 1.2757 16873TIP3 H215725 6.282 10.238 9.779 -1.2138 -1.6758 -1.4242 16874TIP3 OH215726 12.234 2.746 4.616 -0.0161 -0.0492 0.2223 16874TIP3 H115727 0.033 2.725 4.687 -0.2632 -0.0430 0.4361 16874TIP3 H215728 12.165 2.799 4.657 0.1367 0.4402 -0.1339 16875TIP3 OH215729 4.624 5.681 3.502 -0.1950 0.3340 0.0879 16875TIP3 H115730 4.556 5.615 3.496 -0.1747 0.2136 1.1477 16875TIP3 H215731 4.667 5.678 3.416 -0.0034 -1.2316 0.2151 16876TIP3 OH215732 11.283 0.265 11.758 0.0305 0.0745 -0.4710 16876TIP3 H115733 11.376 0.280 11.739 -0.2331 2.2993 -0.1887 16876TIP3 H215734 11.252 0.349 11.792 -2.0448 -0.7101 -0.3420 16877TIP3 OH215735 5.687 1.729 3.260 0.3389 0.8453 0.1176 16877TIP3 H115736 5.719 1.667 3.195 -2.2015 0.6113 -1.0522 16877TIP3 H215737 5.731 1.812 3.239 1.8099 0.0743 0.0628 16878TIP3 OH215738 3.121 5.864 12.292 -0.2733 -0.1034 0.1600 16878TIP3 H115739 3.055 5.928 12.321 0.7082 0.7106 0.6763 16878TIP3 H215740 3.084 5.827 12.212 -1.0465 0.8467 0.0462 16879TIP3 OH215741 6.957 11.009 13.672 0.6183 -0.7138 0.0067 16879TIP3 H115742 7.045 10.972 13.672 1.4439 1.1472 0.2961 16879TIP3 H215743 6.939 11.029 13.764 -0.3306 -1.5147 0.0195 16880TIP3 OH215744 6.540 3.933 4.032 0.1969 -0.4864 0.2405 16880TIP3 H115745 6.460 3.922 4.083 -0.5214 -0.0102 -0.7463 16880TIP3 H215746 6.525 4.012 3.980 -0.1572 -2.1863 -2.4968 16881TIP3 OH215747 6.499 11.207 1.799 0.0710 0.4037 -0.3331 16881TIP3 H115748 6.505 11.291 1.754 1.5520 -0.1486 -1.2312 16881TIP3 H215749 6.585 11.193 1.837 0.1148 -1.0776 -0.9073 16882TIP3 OH215750 7.912 8.571 0.915 -0.3371 0.4208 0.5702 16882TIP3 H115751 7.920 8.539 1.005 -1.8089 2.4703 1.5201 16882TIP3 H215752 7.822 8.551 0.890 0.6366 -2.0340 -1.3267 16883TIP3 OH215753 0.832 3.933 10.859 0.3212 -0.0896 -0.0745 16883TIP3 H115754 0.752 3.903 10.901 -0.5041 -0.4745 -1.8640 16883TIP3 H215755 0.892 3.951 10.932 -0.8903 -1.1577 1.2256 16884TIP3 OH215756 7.233 11.199 13.079 -0.7147 1.1123 0.3203 16884TIP3 H115757 7.284 11.223 13.002 -0.9756 0.6994 0.0125 16884TIP3 H215758 7.296 11.197 13.150 -0.1019 -0.3168 -0.2237 16885TIP3 OH215759 7.775 4.910 12.408 0.1612 -0.4368 -0.2232 16885TIP3 H115760 7.782 4.881 12.499 0.8715 -1.0111 -0.4526 16885TIP3 H215761 7.797 5.003 12.411 -1.4661 -0.0293 0.4203 16886TIP3 OH215762 0.038 3.977 8.503 0.0560 0.2955 -0.1310 16886TIP3 H115763 0.027 4.022 8.587 0.6631 -0.1549 0.1997 16886TIP3 H215764 0.119 4.012 8.467 0.6106 -0.6139 0.1948 16887TIP3 OH215765 3.800 7.682 13.151 -0.1982 0.5168 -0.4176 16887TIP3 H115766 3.849 7.604 13.178 -1.3928 0.0584 0.5318 16887TIP3 H215767 3.763 7.658 13.066 0.4572 0.5269 -0.7120 16888TIP3 OH215768 11.937 2.869 13.398 0.5105 0.2456 -0.3095 16888TIP3 H115769 11.943 2.816 13.478 -1.9462 -0.0486 -0.2250 16888TIP3 H215770 12.008 2.837 13.342 0.3532 -1.7307 0.5420 16889TIP3 OH215771 7.265 9.725 13.406 -0.1206 -0.4588 0.1790 16889TIP3 H115772 7.226 9.656 13.352 -1.3356 0.4319 -0.1148 16889TIP3 H215773 7.241 9.806 13.362 2.2051 0.1548 -0.0842 16890TIP3 OH215774 5.383 7.396 12.050 -0.2003 0.6403 -0.4761 16890TIP3 H115775 5.419 7.399 11.962 -0.4542 0.3231 -0.5919 16890TIP3 H215776 5.291 7.417 12.039 -1.1200 -2.8260 -0.7923 16891TIP3 OH215777 5.861 3.757 0.089 -0.0453 -0.1781 -0.2728 16891TIP3 H115778 5.800 3.784 0.019 1.3503 -2.0927 -2.3766 16891TIP3 H215779 5.804 3.720 0.157 -1.3373 -0.6290 -1.5391 16892TIP3 OH215780 11.186 3.098 10.227 -0.1433 0.2581 0.3623 16892TIP3 H115781 11.093 3.099 10.205 -0.4782 -0.1626 1.6762 16892TIP3 H215782 11.203 3.186 10.260 -0.2587 0.1028 0.8370 16893TIP3 OH215783 3.906 1.898 9.033 -0.6160 -0.2869 0.0816 16893TIP3 H115784 3.925 1.955 9.108 0.2338 -1.8258 1.1046 16893TIP3 H215785 3.811 1.899 9.025 -0.6419 0.8636 0.3882 16894TIP3 OH215786 4.963 0.830 9.239 0.3078 0.7350 0.2833 16894TIP3 H115787 4.975 0.739 9.211 -2.2542 -0.4064 2.4854 16894TIP3 H215788 4.951 0.878 9.157 -0.1152 -1.2190 -0.8726 16895TIP3 OH215789 3.862 11.518 14.094 -0.9966 0.1726 -0.2278 16895TIP3 H115790 3.944 11.476 14.122 -0.9040 1.2526 1.2476 16895TIP3 H215791 3.797 11.448 14.096 0.0385 -0.9540 -2.4421 16896TIP3 OH215792 4.935 7.768 4.309 -0.0797 -0.3601 0.3936 16896TIP3 H115793 4.943 7.737 4.218 1.5495 -1.2730 0.8077 16896TIP3 H215794 4.978 7.853 4.309 0.1809 -0.4894 0.3600 16897TIP3 OH215795 7.628 10.721 1.859 0.2300 0.4460 -0.1886 16897TIP3 H115796 7.669 10.734 1.774 0.9528 0.7885 0.2043 16897TIP3 H215797 7.699 10.730 1.922 -0.3938 0.7429 0.4916 16898TIP3 OH215798 4.428 10.620 13.135 0.1920 -0.3573 0.6422 16898TIP3 H115799 4.341 10.591 13.107 0.3698 -1.9584 1.6492 16898TIP3 H215800 4.450 10.690 13.073 -0.9425 -1.3149 -0.9421 16899TIP3 OH215801 11.968 8.944 2.926 0.0938 0.5111 0.0925 16899TIP3 H115802 12.029 9.017 2.921 -0.1820 0.7592 0.3117 16899TIP3 H215803 12.016 8.877 2.975 0.5199 0.3612 -0.5155 16900TIP3 OH215804 3.476 7.162 10.586 -0.0565 0.1185 0.2091 16900TIP3 H115805 3.510 7.206 10.508 2.6671 0.5030 1.4798 16900TIP3 H215806 3.381 7.171 10.579 0.1901 2.2041 -1.8642 16901TIP3 OH215807 5.707 9.951 0.727 -0.3102 -0.2499 0.4751 16901TIP3 H115808 5.732 9.861 0.746 1.6877 -0.0439 -0.7988 16901TIP3 H215809 5.764 10.004 0.782 -0.0356 0.2381 -0.2675 16902TIP3 OH215810 9.814 1.231 3.780 -0.7028 0.1103 -0.4043 16902TIP3 H115811 9.778 1.311 3.741 1.0380 0.5871 -1.1490 16902TIP3 H215812 9.848 1.181 3.706 0.4975 -0.1018 0.2645 16903TIP3 OH215813 6.374 0.918 1.922 0.0641 0.2000 0.2556 16903TIP3 H115814 6.302 0.980 1.914 0.3784 0.3946 -1.5354 16903TIP3 H215815 6.409 0.910 1.833 1.6489 -0.6138 0.9014 16904TIP3 OH215816 4.874 11.566 13.198 -0.3386 -0.0990 0.1960 16904TIP3 H115817 4.805 11.570 13.132 -0.2270 -1.1400 -0.0063 16904TIP3 H215818 4.879 11.655 13.233 0.0296 0.6478 -1.6284 16905TIP3 OH215819 7.343 0.986 2.134 0.1203 0.1403 0.7967 16905TIP3 H115820 7.312 0.918 2.194 -0.2679 -1.1460 -0.8069 16905TIP3 H215821 7.267 1.042 2.121 -0.8042 -1.3879 -0.8958 16906TIP3 OH215822 10.118 2.026 5.217 -0.1436 -0.1426 -0.2157 16906TIP3 H115823 10.093 1.985 5.299 -1.1861 0.7859 -0.0398 16906TIP3 H215824 10.178 2.096 5.242 -0.7790 0.4059 -0.1750 16907TIP3 OH215825 0.016 7.577 13.590 0.3064 0.1145 -0.4094 16907TIP3 H115826 0.107 7.553 13.572 0.4839 0.3080 0.2093 16907TIP3 H215827 0.015 7.599 13.683 0.0236 1.9184 -0.8155 16908TIP3 OH215828 4.204 1.545 12.729 -0.1229 0.8340 0.0626 16908TIP3 H115829 4.120 1.567 12.688 -0.9273 -0.3746 0.9861 16908TIP3 H215830 4.211 1.607 12.803 -1.7186 -0.9305 1.8209 16909TIP3 OH215831 1.028 1.618 11.506 0.2767 0.1380 0.3016 16909TIP3 H115832 1.004 1.526 11.507 0.6058 0.0406 -0.5024 16909TIP3 H215833 0.989 1.654 11.586 2.0786 -1.1964 1.8698 16910TIP3 OH215834 5.439 1.747 9.844 -0.4397 0.4462 0.1265 16910TIP3 H115835 5.407 1.822 9.795 -2.4937 -1.5772 -1.8884 16910TIP3 H215836 5.482 1.692 9.779 -0.5523 -0.9230 1.1567 16911TIP3 OH215837 10.575 9.546 3.146 0.0045 0.1571 0.1844 16911TIP3 H115838 10.657 9.516 3.187 0.2843 -1.1635 -1.2453 16911TIP3 H215839 10.602 9.611 3.082 0.4985 -2.7562 -2.8479 16912TIP3 OH215840 3.752 0.988 5.221 -0.3259 0.4088 0.1408 16912TIP3 H115841 3.669 0.942 5.207 0.2580 -0.4309 -0.7121 16912TIP3 H215842 3.817 0.918 5.227 0.1351 0.9602 2.4799 16913TIP3 OH215843 10.525 12.169 11.949 0.1320 -0.1044 0.1292 16913TIP3 H115844 10.604 12.165 11.895 -0.5701 -0.6695 -0.9076 16913TIP3 H215845 10.534 12.249 12.000 0.6543 0.6709 -1.1414 16914TIP3 OH215846 9.861 1.330 12.987 -1.0101 -0.2214 0.4863 16914TIP3 H115847 9.824 1.277 12.917 0.7604 0.2796 -0.8938 16914TIP3 H215848 9.795 1.326 13.057 -3.4733 0.2766 -1.6163 16915TIP3 OH215849 3.649 6.565 12.663 0.5845 0.0946 0.1975 16915TIP3 H115850 3.565 6.563 12.618 1.0916 0.3094 -0.7907 16915TIP3 H215851 3.681 6.654 12.651 1.2612 -0.1719 -0.0184 16916TIP3 OH215852 0.117 3.647 0.814 -0.7816 -0.4635 -0.2961 16916TIP3 H115853 0.134 3.681 0.726 0.3146 -1.0409 -0.3214 16916TIP3 H215854 0.035 3.599 0.805 -0.8283 -0.2751 -0.9370 16917TIP3 OH215855 8.958 2.890 12.970 0.1189 1.1419 0.8423 16917TIP3 H115856 8.963 2.959 12.903 -2.0153 -0.5003 -1.2286 16917TIP3 H215857 8.864 2.878 12.983 0.3133 -2.2284 0.0594 16918TIP3 OH215858 2.069 2.958 10.035 0.1518 -0.5151 -0.4617 16918TIP3 H115859 2.133 2.896 10.069 -1.0991 -0.7791 1.5387 16918TIP3 H215860 1.986 2.910 10.035 -0.6343 0.7821 0.0650 16919TIP3 OH215861 2.762 4.565 0.051 -0.3758 0.1070 0.0589 16919TIP3 H115862 2.854 4.551 0.074 -0.4275 -0.6403 -0.1565 16919TIP3 H215863 2.765 4.609 14.199 -0.2232 0.0541 0.0374 16920TIP3 OH215864 5.057 3.721 3.441 0.7546 0.5013 -0.6222 16920TIP3 H115865 5.039 3.815 3.429 1.2659 0.5124 -1.4091 16920TIP3 H215866 5.100 3.716 3.526 0.8592 1.0017 -0.6387 16921TIP3 OH215867 4.743 9.853 9.743 -0.3653 -0.2248 0.0180 16921TIP3 H115868 4.686 9.925 9.767 0.2236 0.4748 -0.6470 16921TIP3 H215869 4.826 9.872 9.788 -0.2024 -0.4824 -0.1692 16922TIP3 OH215870 3.493 2.016 14.076 -0.4037 0.0012 0.7196 16922TIP3 H115871 3.526 2.009 14.165 1.0977 1.7984 0.3742 16922TIP3 H215872 3.522 2.102 14.046 -0.0023 -0.9278 -1.8359 16923TIP3 OH215873 1.544 4.554 3.292 0.9341 0.0190 -0.1272 16923TIP3 H115874 1.546 4.587 3.382 2.1710 0.5136 -0.3140 16923TIP3 H215875 1.614 4.602 3.248 0.5590 -0.4622 -1.2734 16924TIP3 OH215876 12.250 0.309 4.200 -0.4509 0.4783 0.4053 16924TIP3 H115877 0.002 0.368 4.126 0.7522 2.9622 2.4466 16924TIP3 H215878 0.026 0.225 4.171 0.2787 1.4473 -1.6586 16925TIP3 OH215879 11.423 6.064 13.035 0.3751 0.5432 0.0319 16925TIP3 H115880 11.452 6.017 13.113 -0.2189 -1.0041 -0.6397 16925TIP3 H215881 11.503 6.087 12.989 0.7191 1.2574 0.9518 16926TIP3 OH215882 9.616 1.400 3.381 0.4888 0.3591 0.0196 16926TIP3 H115883 9.601 1.329 3.320 0.9191 0.7951 -0.6071 16926TIP3 H215884 9.538 1.455 3.374 1.0007 0.9804 -0.9431 16927TIP3 OH215885 0.435 4.326 2.745 -0.3639 0.4456 -0.4507 16927TIP3 H115886 0.403 4.345 2.833 1.3441 1.5477 -0.0179 16927TIP3 H215887 0.522 4.366 2.742 -0.3784 0.4282 -2.6405 16928TIP3 OH215888 1.795 11.670 12.225 -0.5594 0.2348 -0.0782 16928TIP3 H115889 1.875 11.664 12.173 -0.6302 2.4992 -0.5194 16928TIP3 H215890 1.725 11.644 12.165 -0.5050 1.6515 -0.7963 16929TIP3 OH215891 8.877 0.085 4.916 0.0513 -0.1526 -0.0553 16929TIP3 H115892 8.809 0.142 4.880 -0.6249 0.3625 1.9062 16929TIP3 H215893 8.920 0.138 4.983 2.0186 -0.6862 -0.8192 16930TIP3 OH215894 7.962 8.568 0.470 0.1808 -0.4306 0.0279 16930TIP3 H115895 7.877 8.602 0.496 1.4055 0.8973 2.6529 16930TIP3 H215896 7.953 8.550 0.376 -3.1464 -0.9973 0.3446 16931TIP3 OH215897 11.976 5.152 10.907 -0.0113 0.7251 -0.4365 16931TIP3 H115898 11.954 5.227 10.851 -0.0263 -0.8660 -2.6740 16931TIP3 H215899 12.015 5.088 10.847 -0.6535 -1.3609 1.2564 16932TIP3 OH215900 10.101 9.337 2.820 -0.1288 0.3543 0.6946 16932TIP3 H115901 10.136 9.329 2.731 -2.5556 -0.0254 -0.3019 16932TIP3 H215902 10.139 9.262 2.867 -0.3847 -0.6222 -0.5994 16933TIP3 OH215903 10.820 6.627 13.063 -0.4774 0.5373 -0.5871 16933TIP3 H115904 10.786 6.585 12.985 1.2339 0.2723 -1.2340 16933TIP3 H215905 10.914 6.638 13.046 -0.2272 1.3108 1.0490 16934TIP3 OH215906 8.642 10.398 13.053 0.0431 0.1890 0.0416 16934TIP3 H115907 8.559 10.405 13.006 0.7714 0.5477 -1.2384 16934TIP3 H215908 8.662 10.488 13.079 0.8048 0.3523 -1.0608 16935TIP3 OH215909 10.478 9.306 3.770 -0.5792 0.5309 -0.0945 16935TIP3 H115910 10.482 9.230 3.711 0.2803 -0.3319 1.0333 16935TIP3 H215911 10.529 9.373 3.725 0.7489 -0.3800 0.0125 16936TIP3 OH215912 5.105 11.727 0.391 -0.4297 0.6242 -0.4483 16936TIP3 H115913 5.169 11.668 0.352 -0.0222 1.8993 -1.7863 16936TIP3 H215914 5.088 11.689 0.478 -0.2361 -1.4652 -1.2514 16937TIP3 OH215915 9.210 2.902 2.246 -0.3289 -0.3748 -0.5982 16937TIP3 H115916 9.224 2.967 2.316 -0.4466 0.3795 -1.2647 16937TIP3 H215917 9.268 2.829 2.269 1.3385 0.7981 -0.9028 16938TIP3 OH215918 3.189 9.728 0.514 -0.9908 -0.1135 -0.0074 16938TIP3 H115919 3.256 9.660 0.508 0.3992 1.0723 1.3429 16938TIP3 H215920 3.146 9.726 0.428 1.0319 -0.6550 -1.0791 16939TIP3 OH215921 4.713 0.972 3.721 -0.1266 0.5536 0.5918 16939TIP3 H115922 4.786 1.017 3.680 -0.4317 0.3399 -0.2194 16939TIP3 H215923 4.751 0.927 3.797 1.1815 -1.8389 -1.3434 16940TIP3 OH215924 11.883 6.696 11.489 -0.1344 0.3007 -0.2774 16940TIP3 H115925 11.928 6.730 11.412 -0.9772 0.9755 -0.4890 16940TIP3 H215926 11.838 6.771 11.526 1.2265 0.2783 1.6088 16941TIP3 OH215927 3.334 11.911 4.618 0.1867 -0.5709 0.4610 16941TIP3 H115928 3.395 11.874 4.553 0.2948 0.3527 0.0210 16941TIP3 H215929 3.347 12.006 4.611 1.1885 -0.4655 2.7739 16942TIP3 OH215930 9.283 6.269 1.920 -0.0683 0.5606 0.1464 16942TIP3 H115931 9.226 6.343 1.939 -1.7768 -0.4744 -0.7371 16942TIP3 H215932 9.279 6.259 1.824 1.9140 0.6767 0.0038 16943TIP3 OH215933 2.645 1.597 10.614 -0.3074 -0.0519 -0.2489 16943TIP3 H115934 2.740 1.598 10.628 0.0264 -0.4051 -2.1844 16943TIP3 H215935 2.617 1.687 10.631 0.8081 0.6929 -2.0654 16944TIP3 OH215936 6.207 11.471 10.011 -0.3113 -0.2344 0.6361 16944TIP3 H115937 6.148 11.546 10.008 0.4292 0.4342 1.9171 16944TIP3 H215938 6.150 11.395 10.017 -1.1224 0.0827 -1.7789 16945TIP3 OH215939 4.792 9.464 5.498 -0.3900 0.1430 0.5205 16945TIP3 H115940 4.875 9.423 5.473 -0.0388 1.5335 -0.7983 16945TIP3 H215941 4.817 9.551 5.529 -1.2239 -0.0670 1.8390 16946TIP3 OH215942 8.852 3.749 4.089 0.4205 -0.8747 1.1050 16946TIP3 H115943 8.881 3.698 4.164 4.7272 -0.7283 -0.1585 16946TIP3 H215944 8.827 3.834 4.126 -0.5978 -1.7675 2.5770 16947TIP3 OH215945 0.350 7.401 8.536 -0.1591 -0.5860 0.3239 16947TIP3 H115946 0.375 7.309 8.547 -0.4447 -1.2646 -3.4097 16947TIP3 H215947 0.415 7.436 8.475 0.3271 1.9748 2.1486 16948TIP3 OH215948 2.823 10.376 4.193 0.2742 -0.2785 0.0410 16948TIP3 H115949 2.885 10.404 4.260 -1.4099 -1.6079 2.3210 16948TIP3 H215950 2.802 10.455 4.144 0.3830 1.1217 2.1326 16949TIP3 OH215951 6.742 4.308 12.118 -0.5465 0.4052 -0.0741 16949TIP3 H115952 6.694 4.371 12.063 1.5429 0.0886 -2.4362 16949TIP3 H215953 6.766 4.237 12.058 0.5003 -0.7742 1.6522 16950TIP3 OH215954 11.304 2.589 2.316 0.0780 0.5084 -0.1737 16950TIP3 H115955 11.331 2.637 2.394 0.4284 1.3446 -0.7953 16950TIP3 H215956 11.326 2.647 2.243 2.1683 -1.2876 -1.0897 16951TIP3 OH215957 10.665 2.471 0.194 0.1593 0.3533 -0.4286 16951TIP3 H115958 10.727 2.505 0.129 1.4318 -1.8055 -0.4395 16951TIP3 H215959 10.705 2.389 0.224 -2.2789 -0.6720 0.2290 16952TIP3 OH215960 3.203 1.379 12.061 0.1914 -0.3452 0.1208 16952TIP3 H115961 3.148 1.367 12.138 -0.7609 -1.7020 -0.7205 16952TIP3 H215962 3.146 1.357 11.987 0.8091 1.7953 -1.0690 16953TIP3 OH215963 3.084 9.360 10.970 -0.2669 0.0643 0.0370 16953TIP3 H115964 3.156 9.387 11.027 -0.9928 1.4166 0.3687 16953TIP3 H215965 3.066 9.269 10.995 1.4562 -0.3852 -0.2328 16954TIP3 OH215966 7.847 3.793 3.583 0.0886 0.5075 -0.2138 16954TIP3 H115967 7.764 3.829 3.616 -0.3418 -2.2025 2.0417 16954TIP3 H215968 7.914 3.837 3.636 -0.1115 0.9153 -0.2984 16955TIP3 OH215969 9.505 2.489 10.829 0.4227 0.4073 0.2864 16955TIP3 H115970 9.525 2.482 10.735 1.8749 -0.9638 0.6512 16955TIP3 H215971 9.587 2.467 10.873 -0.8817 -1.6670 1.8881 16956TIP3 OH215972 8.793 9.716 9.489 0.9019 0.3609 0.5307 16956TIP3 H115973 8.842 9.737 9.409 -0.4723 -0.5822 -0.6051 16956TIP3 H215974 8.807 9.792 9.546 1.1062 1.5251 -0.9970 16957TIP3 OH215975 7.452 10.005 4.036 0.3229 0.0006 -0.3308 16957TIP3 H115976 7.439 10.094 4.069 1.8135 -0.1317 0.7067 16957TIP3 H215977 7.364 9.969 4.029 -0.1873 0.9019 1.0985 16958TIP3 OH215978 12.107 9.471 3.523 0.3877 -0.1148 -0.5824 16958TIP3 H115979 12.084 9.394 3.471 -1.6177 -0.1142 0.2066 16958TIP3 H215980 12.059 9.543 3.481 0.5734 0.3083 -0.0776 16959TIP3 OH215981 8.813 6.521 0.820 0.6223 0.3088 0.0082 16959TIP3 H115982 8.777 6.561 0.741 0.0009 -0.5723 -0.1656 16959TIP3 H215983 8.758 6.554 0.891 -0.8870 -1.3787 -0.3040 16960TIP3 OH215984 1.634 4.712 3.854 0.2234 0.0564 -0.4679 16960TIP3 H115985 1.728 4.717 3.869 0.1962 -3.0210 1.7522 16960TIP3 H215986 1.618 4.772 3.781 4.0783 -0.2778 -1.8196 16961TIP3 OH215987 10.773 3.575 14.008 -0.6852 -0.2485 -0.5799 16961TIP3 H115988 10.818 3.541 14.085 -0.5600 -1.5341 -1.1944 16961TIP3 H215989 10.684 3.539 14.014 -0.9043 0.2687 -0.6459 16962TIP3 OH215990 3.025 9.791 0.734 0.3561 0.2156 0.3364 16962TIP3 H115991 3.101 9.792 0.676 0.3880 0.2945 0.3782 16962TIP3 H215992 2.972 9.717 0.704 0.9168 -0.4361 0.9106 16963TIP3 OH215993 1.126 1.598 9.239 -0.4450 0.5786 0.4056 16963TIP3 H115994 1.114 1.678 9.189 -0.7712 0.1578 -0.2048 16963TIP3 H215995 1.038 1.575 9.269 -0.2562 0.8118 1.1596 16964TIP3 OH215996 2.174 3.902 1.385 -0.9969 -0.2543 0.2724 16964TIP3 H115997 2.087 3.934 1.408 -0.0401 2.2453 0.7800 16964TIP3 H215998 2.201 3.958 1.312 0.9072 0.3134 1.3677 16965TIP3 OH215999 1.869 4.462 4.313 -0.2313 -0.0117 0.5747 16965TIP3 H116000 1.872 4.504 4.399 1.7716 0.0957 0.5020 16965TIP3 H216001 1.956 4.424 4.302 -0.9874 -1.4961 -0.7059 16966TIP3 OH216002 7.583 11.733 10.338 0.3563 0.2025 -0.6460 16966TIP3 H116003 7.495 11.745 10.303 0.9984 1.5816 -1.8890 16966TIP3 H216004 7.590 11.639 10.355 -1.9937 0.2933 1.3643 16967TIP3 OH216005 7.057 6.572 10.451 0.0293 -0.1830 -0.1825 16967TIP3 H116006 7.071 6.600 10.541 -0.4765 -1.3697 0.2834 16967TIP3 H216007 6.989 6.505 10.457 0.9424 -1.2500 -1.2875 16968TIP3 OH216008 4.328 11.749 9.199 0.4735 -0.6593 -0.1002 16968TIP3 H116009 4.298 11.701 9.276 -0.2014 -0.1550 -0.0294 16968TIP3 H216010 4.360 11.833 9.233 -1.8863 0.5004 -0.5038 16969TIP3 OH216011 7.026 6.171 10.527 -0.0048 -0.6149 -0.0095 16969TIP3 H116012 7.098 6.205 10.579 -0.2822 -0.1857 0.0998 16969TIP3 H216013 6.973 6.248 10.506 -0.9607 -1.0589 0.7416 16970TIP3 OH216014 0.082 9.851 11.721 0.0083 -0.1943 -0.9558 16970TIP3 H116015 0.114 9.913 11.656 1.1581 -0.5559 -0.7561 16970TIP3 H216016 0.151 9.785 11.727 1.4567 1.3612 2.8294 16971TIP3 OH216017 2.493 6.518 11.962 0.0404 -0.2215 0.1769 16971TIP3 H116018 2.489 6.612 11.948 -1.3670 -0.2538 0.2538 16971TIP3 H216019 2.445 6.480 11.888 1.3717 -0.9504 -0.3573 16972TIP3 OH216020 2.451 9.784 10.258 -0.3816 0.1258 -0.3134 16972TIP3 H116021 2.422 9.734 10.334 -0.3760 2.0420 1.0320 16972TIP3 H216022 2.375 9.837 10.234 0.2817 1.1426 -0.2296 16973TIP3 OH216023 11.032 3.367 12.972 -0.2701 0.2361 -0.3566 16973TIP3 H116024 11.114 3.414 12.989 -0.2717 -0.2343 1.0304 16973TIP3 H216025 11.055 3.275 12.984 -1.3694 0.1900 1.7878 16974TIP3 OH216026 9.153 8.715 10.387 0.1245 0.2738 0.0983 16974TIP3 H116027 9.089 8.679 10.327 0.4475 1.0205 -0.7162 16974TIP3 H216028 9.236 8.673 10.363 0.1566 0.1835 0.3661 16975TIP3 OH216029 11.162 5.307 3.992 -0.1353 -0.4319 -0.0719 16975TIP3 H116030 11.226 5.311 3.921 -0.3367 2.9543 -0.2474 16975TIP3 H216031 11.081 5.341 3.954 -0.4372 0.8141 1.5328 16976TIP3 OH216032 7.980 8.666 3.050 -0.4063 0.4617 0.8997 16976TIP3 H116033 8.012 8.678 2.961 1.4941 1.1105 1.6151 16976TIP3 H216034 7.947 8.753 3.075 -0.1390 0.5053 1.1086 16977TIP3 OH216035 7.698 1.633 10.320 0.2893 0.2353 -0.2897 16977TIP3 H116036 7.760 1.590 10.261 2.6121 1.3925 1.1692 16977TIP3 H216037 7.737 1.718 10.338 -1.4799 0.8119 1.1164 16978TIP3 OH216038 10.609 2.854 12.423 0.0541 -0.0617 0.2963 16978TIP3 H116039 10.639 2.854 12.514 0.2978 -0.2896 0.2170 16978TIP3 H216040 10.670 2.912 12.378 -0.1840 0.2076 0.3116 16979TIP3 OH216041 1.943 11.146 0.664 0.1928 -0.1015 -0.1725 16979TIP3 H116042 1.887 11.135 0.741 -2.7899 -0.6730 -2.2345 16979TIP3 H216043 2.013 11.205 0.693 -0.9875 -0.0047 2.8289 16980TIP3 OH216044 4.860 11.201 13.417 0.5302 0.8169 0.2286 16980TIP3 H116045 4.917 11.265 13.459 0.8357 -0.1567 1.3230 16980TIP3 H216046 4.823 11.150 13.489 -0.2396 0.2034 -0.5831 16981TIP3 OH216047 4.137 0.145 2.708 0.0017 -0.2814 -0.4385 16981TIP3 H116048 4.198 0.137 2.635 0.2979 2.8990 -0.6649 16981TIP3 H216049 4.050 0.139 2.668 0.0899 -2.2902 -0.4499 16982TIP3 OH216050 11.333 3.318 0.118 0.4353 0.3644 -0.1565 16982TIP3 H116051 11.362 3.325 0.027 2.2151 -1.9962 0.1272 16982TIP3 H216052 11.412 3.336 0.170 0.0919 -0.8498 0.8293 16983TIP3 OH216053 9.479 2.665 3.424 -0.1103 -0.0465 0.6782 16983TIP3 H116054 9.414 2.598 3.445 -1.0305 0.4298 -0.5416 16983TIP3 H216055 9.491 2.659 3.330 0.6529 0.7462 0.7057 16984TIP3 OH216056 2.827 9.375 10.504 -0.6093 0.3033 -0.4249 16984TIP3 H116057 2.922 9.383 10.492 -0.5863 0.2186 -0.2999 16984TIP3 H216058 2.800 9.312 10.436 -0.3592 -0.7947 0.4592 16985TIP3 OH216059 4.034 8.134 14.139 0.2202 0.1837 0.3169 16985TIP3 H116060 4.038 8.042 14.166 -1.4982 -0.1885 -0.5506 16985TIP3 H216061 3.940 8.155 14.139 0.5521 1.8093 0.0353 16986TIP3 OH216062 5.122 3.166 2.375 -0.0746 0.3382 -0.3601 16986TIP3 H116063 5.102 3.231 2.309 1.9116 0.8987 -0.4638 16986TIP3 H216064 5.211 3.136 2.354 -0.4958 -1.5642 0.3669 16987TIP3 OH216065 1.626 8.551 14.012 -0.2766 -0.0447 0.0129 16987TIP3 H116066 1.717 8.525 13.997 -0.6527 -1.1291 -0.4646 16987TIP3 H216067 1.626 8.591 14.099 1.0904 2.1403 -0.8849 16988TIP3 OH216068 10.487 5.819 0.168 -0.6773 0.4809 -0.9498 16988TIP3 H116069 10.461 5.740 0.121 -0.0789 -1.0848 1.1707 16988TIP3 H216070 10.565 5.851 0.122 1.3548 -2.3767 0.2353 16989TIP3 OH216071 10.403 4.702 4.533 -0.1609 -0.2439 -0.4574 16989TIP3 H116072 10.395 4.788 4.574 -0.0085 -0.7544 0.6615 16989TIP3 H216073 10.326 4.696 4.476 -2.1315 -0.7546 2.0634 16990TIP3 OH216074 9.033 8.705 2.780 -0.3702 0.2637 -0.1923 16990TIP3 H116075 9.044 8.683 2.687 -0.3751 2.0453 -0.6660 16990TIP3 H216076 8.968 8.775 2.780 -0.3333 0.3219 1.1611 16991TIP3 OH216077 7.268 3.025 0.326 0.5071 -0.0716 0.7788 16991TIP3 H116078 7.210 3.006 0.400 1.9831 -1.9459 1.5391 16991TIP3 H216079 7.315 3.104 0.352 1.0360 -0.7300 1.8961 16992TIP3 OH216080 1.489 11.749 4.822 -0.7130 0.1172 0.4612 16992TIP3 H116081 1.542 11.818 4.861 -0.0876 -0.5970 0.8987 16992TIP3 H216082 1.407 11.792 4.799 0.6034 1.6566 -1.7358 16993TIP3 OH216083 6.327 9.140 11.283 -0.1717 0.0220 -0.5119 16993TIP3 H116084 6.318 9.232 11.308 1.3391 0.2707 -0.8290 16993TIP3 H216085 6.421 9.122 11.288 0.1757 -0.3092 -4.4841 16994TIP3 OH216086 11.276 8.918 0.461 -0.0471 -0.0731 0.1396 16994TIP3 H116087 11.214 8.906 0.533 -0.5953 0.4811 -0.2301 16994TIP3 H216088 11.228 8.888 0.384 0.6102 -0.8608 0.0233 16995TIP3 OH216089 9.073 4.599 12.100 0.0106 -0.0189 0.6000 16995TIP3 H116090 8.989 4.559 12.121 -0.6310 1.7233 1.5271 16995TIP3 H216091 9.074 4.603 12.004 -1.1925 0.3834 0.5851 16996TIP3 OH216092 1.661 11.946 2.533 0.1378 0.1921 0.0460 16996TIP3 H116093 1.621 11.946 2.620 1.8698 1.1177 0.8997 16996TIP3 H216094 1.624 12.023 2.490 0.4244 0.6163 0.5479 16997TIP3 OH216095 3.890 8.906 1.165 -0.3867 -0.2322 -0.1782 16997TIP3 H116096 3.837 8.952 1.230 1.2074 -0.7810 1.6014 16997TIP3 H216097 3.853 8.933 1.081 -2.0954 1.0461 0.9067 16998TIP3 OH216098 10.892 10.535 12.368 0.1337 0.4729 0.0650 16998TIP3 H116099 10.948 10.591 12.314 0.3031 -0.0292 -0.2807 16998TIP3 H216100 10.927 10.546 12.457 1.0574 -0.1623 -0.2068 16999TIP3 OH216101 1.810 5.397 10.840 -0.3482 0.1525 -0.4186 16999TIP3 H116102 1.719 5.381 10.865 -0.1890 2.0871 1.7521 16999TIP3 H216103 1.850 5.435 10.918 1.7709 1.3438 -1.9689 17000TIP3 OH216104 7.202 10.220 13.480 -0.5509 -0.1994 0.3458 17000TIP3 H116105 7.265 10.255 13.417 -0.6753 0.0374 0.3511 17000TIP3 H216106 7.247 10.222 13.564 0.9743 -3.8495 -0.1860 17001TIP3 OH216107 8.616 5.440 11.399 0.0351 -0.4293 -0.2914 17001TIP3 H116108 8.538 5.496 11.390 0.6545 0.4511 -0.2528 17001TIP3 H216109 8.580 5.354 11.420 -0.9008 0.1550 0.6352 17002TIP3 OH216110 9.880 11.303 13.124 -0.0876 0.5793 0.1195 17002TIP3 H116111 9.857 11.221 13.168 -2.9016 1.9857 1.5095 17002TIP3 H216112 9.921 11.356 13.192 -1.7512 1.6788 0.3000 17003TIP3 OH216113 2.430 6.136 14.158 -0.1885 -0.3837 0.8721 17003TIP3 H116114 2.519 6.166 14.177 0.1551 0.4271 -1.6535 17003TIP3 H216115 2.441 6.044 14.134 -0.0468 -0.3106 0.6556 17004TIP3 OH216116 9.304 10.142 4.123 0.0837 -0.1849 0.0776 17004TIP3 H116117 9.394 10.159 4.093 0.7262 0.3990 2.1675 17004TIP3 H216118 9.312 10.132 4.218 -1.7002 -2.8354 0.0465 17005TIP3 OH216119 10.604 0.336 11.519 0.0413 0.1400 0.0229 17005TIP3 H116120 10.521 0.301 11.549 0.1585 0.1640 0.3778 17005TIP3 H216121 10.585 0.371 11.432 0.1045 -1.5618 -0.7224 17006TIP3 OH216122 9.555 3.144 2.821 -0.2761 -0.0862 0.3016 17006TIP3 H116123 9.464 3.156 2.791 0.5127 0.9357 -1.8718 17006TIP3 H216124 9.596 3.229 2.807 1.6492 -1.1829 -1.1001 17007TIP3 OH216125 9.283 3.496 9.608 0.6949 0.3623 -0.2360 17007TIP3 H116126 9.293 3.402 9.625 1.1026 0.4467 -0.0022 17007TIP3 H216127 9.298 3.505 9.514 -1.8091 -0.1411 -0.7642 17008TIP3 OH216128 11.351 4.848 3.426 0.6988 0.0783 -0.4633 17008TIP3 H116129 11.413 4.813 3.362 0.8738 1.2321 -0.9513 17008TIP3 H216130 11.278 4.881 3.373 0.6823 0.7229 -0.0457 17009TIP3 OH216131 3.640 10.992 9.300 -0.2148 0.1602 0.2703 17009TIP3 H116132 3.606 11.079 9.282 -1.0234 -0.4682 -1.4291 17009TIP3 H216133 3.577 10.954 9.361 0.2308 0.7885 1.1553 17010TIP3 OH216134 1.782 1.047 12.678 0.0199 0.0216 0.3308 17010TIP3 H116135 1.708 0.986 12.675 -0.7159 0.9233 -0.4900 17010TIP3 H216136 1.753 1.117 12.735 0.0678 0.5959 -0.3431 17011TIP3 OH216137 4.058 0.165 12.781 -0.0961 0.1025 0.0505 17011TIP3 H116138 4.149 0.189 12.799 -0.2126 2.1003 -1.6193 17011TIP3 H216139 4.062 0.072 12.760 1.6017 0.1775 -0.1599 17012TIP3 OH216140 1.032 0.870 12.599 0.2573 -0.4443 0.3720 17012TIP3 H116141 0.963 0.813 12.634 -0.6722 0.7826 0.6066 17012TIP3 H216142 0.989 0.920 12.529 0.4122 1.5634 1.6431 17013TIP3 OH216143 4.565 3.589 3.715 -0.3865 -0.3916 -0.0065 17013TIP3 H116144 4.611 3.595 3.631 0.2421 -0.3007 0.3392 17013TIP3 H216145 4.596 3.665 3.765 0.7512 -1.4670 1.0296 17014TIP3 OH216146 11.556 1.100 12.717 0.7758 -0.0387 0.4990 17014TIP3 H116147 11.558 1.148 12.800 1.3151 -0.7278 0.8984 17014TIP3 H216148 11.639 1.122 12.675 0.1440 0.9778 -0.2645 17015TIP3 OH216149 9.290 1.662 1.131 0.0398 -0.3156 0.1286 17015TIP3 H116150 9.347 1.738 1.123 -2.1040 1.4882 1.0165 17015TIP3 H216151 9.350 1.588 1.143 2.1638 1.3945 0.6176 17016TIP3 OH216152 0.393 1.224 10.180 -0.1550 -0.5997 0.2921 17016TIP3 H116153 0.468 1.280 10.201 0.8311 -1.6846 -0.1855 17016TIP3 H216154 0.364 1.190 10.265 -1.1907 1.0924 0.6684 17017TIP3 OH216155 8.639 7.352 10.142 0.6322 -0.1801 -0.2543 17017TIP3 H116156 8.664 7.442 10.118 0.4503 -0.4606 -1.5739 17017TIP3 H216157 8.717 7.300 10.123 1.0494 -0.1916 1.3716 17018TIP3 OH216158 9.473 6.756 13.641 0.1284 0.5794 -0.7647 17018TIP3 H116159 9.536 6.778 13.710 -0.1161 -1.9120 0.3406 17018TIP3 H216160 9.526 6.750 13.561 0.8154 1.1479 -0.3683 17019TIP3 OH216161 6.768 1.456 1.294 0.3860 0.3473 -0.3958 17019TIP3 H116162 6.683 1.486 1.263 0.2836 1.0907 0.5352 17019TIP3 H216163 6.815 1.537 1.315 1.2564 -0.0595 -0.7064 17020TIP3 OH216164 5.967 11.730 10.988 0.6495 -0.0369 0.6645 17020TIP3 H116165 5.988 11.637 10.995 -1.7539 -0.6098 1.1166 17020TIP3 H216166 5.885 11.733 10.938 1.7789 2.0223 -1.2665 17021TIP3 OH216167 3.882 8.901 11.782 0.0808 -0.0500 -0.6172 17021TIP3 H116168 3.822 8.922 11.854 0.2572 0.7735 -0.6951 17021TIP3 H216169 3.954 8.853 11.824 -0.1125 -0.1026 -0.3439 17022TIP3 OH216170 8.052 1.004 2.419 -0.6995 0.4270 0.0305 17022TIP3 H116171 8.130 0.950 2.406 0.9481 2.1563 1.9291 17022TIP3 H216172 8.000 0.957 2.485 -0.5500 -0.0623 -0.2056 17023TIP3 OH216173 10.979 7.616 13.871 -0.2968 0.7597 0.1833 17023TIP3 H116174 11.011 7.529 13.892 -0.3903 0.1059 -2.1064 17023TIP3 H216175 10.944 7.650 13.954 -1.0470 -1.7047 0.9458 17024TIP3 OH216176 0.448 8.940 12.695 -0.4286 0.5414 -0.5301 17024TIP3 H116177 0.363 8.985 12.695 0.0464 1.4840 0.7063 17024TIP3 H216178 0.432 8.858 12.743 -0.9728 -0.0263 -1.6268 17025TIP3 OH216179 7.195 10.521 0.257 0.2962 0.3070 0.7482 17025TIP3 H116180 7.209 10.564 0.341 -1.7680 1.4337 0.5989 17025TIP3 H216181 7.209 10.428 0.274 -1.3165 0.3444 2.7125 17026TIP3 OH216182 10.424 2.301 0.766 0.2872 -1.0169 1.1344 17026TIP3 H116183 10.482 2.321 0.693 1.1480 0.4414 2.1583 17026TIP3 H216184 10.344 2.349 0.747 -2.0962 -5.4672 -1.8925 17027TIP3 OH216185 1.331 1.983 3.052 0.4461 -0.1734 0.2409 17027TIP3 H116186 1.256 1.980 2.992 -0.4784 -0.2493 1.3847 17027TIP3 H216187 1.313 1.916 3.117 1.4264 -0.0622 0.6461 17028TIP3 OH216188 7.442 2.679 1.572 0.0865 -0.5072 -0.0298 17028TIP3 H116189 7.355 2.718 1.577 0.8439 1.3622 -0.6105 17028TIP3 H216190 7.429 2.597 1.524 -1.3262 -0.1593 -0.2796 17029TIP3 OH216191 9.046 3.826 12.420 -0.4425 0.1171 -0.5697 17029TIP3 H116192 8.959 3.836 12.460 -0.3313 0.9376 -0.5153 17029TIP3 H216193 9.047 3.889 12.349 -0.2964 -0.6875 -1.2984 17030TIP3 OH216194 6.543 1.415 14.225 0.0913 -0.0486 -0.5443 17030TIP3 H116195 6.606 1.343 14.223 -1.1826 -1.2578 0.7821 17030TIP3 H216196 6.537 1.440 0.084 -0.1336 1.1851 -0.8746 17031TIP3 OH216197 8.578 0.688 8.653 0.1842 -0.2439 -0.3479 17031TIP3 H116198 8.577 0.783 8.659 0.0647 -0.0983 -2.0258 17031TIP3 H216199 8.490 0.664 8.623 0.3094 -0.8581 -0.2543 17032TIP3 OH216200 0.379 3.310 4.293 0.0330 -0.1188 0.0488 17032TIP3 H116201 0.387 3.219 4.263 0.5266 -0.0768 0.0402 17032TIP3 H216202 0.311 3.307 4.361 0.0550 -0.4970 0.0549 17033TIP3 OH216203 4.309 7.865 0.447 -0.5886 0.4897 0.0214 17033TIP3 H116204 4.240 7.927 0.472 -1.4673 0.2334 -1.6568 17033TIP3 H216205 4.354 7.907 0.373 -1.8324 -1.2294 -1.8129 17034TIP3 OH216206 1.051 7.440 9.617 -0.3450 -0.2755 0.0527 17034TIP3 H116207 1.082 7.405 9.701 2.0779 -0.5987 -0.9010 17034TIP3 H216208 1.028 7.362 9.566 -1.9151 -0.0742 0.3951 17035TIP3 OH216209 5.394 8.360 4.436 -0.3580 0.0503 -0.0155 17035TIP3 H116210 5.400 8.338 4.343 -1.0299 0.5471 -0.1847 17035TIP3 H216211 5.330 8.432 4.440 -1.6035 -1.0677 1.0066 17036TIP3 OH216212 3.240 2.349 13.182 -0.1040 0.6130 0.0833 17036TIP3 H116213 3.161 2.319 13.228 0.5662 -0.6688 0.4489 17036TIP3 H216214 3.276 2.417 13.238 0.0471 -0.0976 0.8713 17037TIP3 OH216215 5.294 11.610 10.656 0.8840 0.7176 -0.1146 17037TIP3 H116216 5.299 11.517 10.680 -1.2587 0.4434 -0.4392 17037TIP3 H216217 5.363 11.622 10.591 1.3566 -0.5859 0.1072 17038TIP3 OH216218 11.249 1.538 4.027 0.4615 -0.3047 0.1856 17038TIP3 H116219 11.295 1.555 3.944 -1.1449 -1.5097 -1.0322 17038TIP3 H216220 11.263 1.445 4.044 0.5646 -0.1234 1.1476 17039TIP3 OH216221 1.874 11.390 3.827 0.2164 -0.0985 -0.2863 17039TIP3 H116222 1.966 11.410 3.843 0.2789 -1.2925 1.0798 17039TIP3 H216223 1.876 11.318 3.764 0.3145 -1.2788 1.0226 17040TIP3 OH216224 10.658 0.062 2.801 -0.0378 -0.4313 -0.5678 17040TIP3 H116225 10.708 0.124 2.749 0.3595 -0.6437 -0.4468 17040TIP3 H216226 10.627 12.258 2.738 0.0843 -0.4573 -0.6018 17041TIP3 OH216227 5.752 1.525 13.915 -0.1018 0.2961 0.5423 17041TIP3 H116228 5.787 1.466 13.982 0.0027 -0.4163 -0.1114 17041TIP3 H216229 5.678 1.568 13.956 -0.9749 -1.2388 0.6583 17042TIP3 OH216230 6.545 11.862 12.983 -0.2756 -0.1500 0.4117 17042TIP3 H116231 6.467 11.897 13.027 -0.4189 1.4020 -0.9643 17042TIP3 H216232 6.515 11.843 12.894 0.5186 -1.1646 0.3465 17043TIP3 OH216233 1.670 0.348 14.019 0.2855 -0.1451 0.5643 17043TIP3 H116234 1.763 0.341 13.996 -0.3436 -0.3342 -2.2471 17043TIP3 H216235 1.624 0.307 13.946 -2.1080 2.2974 0.5448 17044TIP3 OH216236 9.710 8.526 0.477 -0.0746 -0.0586 -0.3112 17044TIP3 H116237 9.773 8.513 0.406 0.0385 0.5520 -0.3257 17044TIP3 H216238 9.628 8.492 0.442 0.5401 -2.3079 0.2643 17045TIP3 OH216239 9.792 10.750 10.615 0.2323 -0.3218 -0.1672 17045TIP3 H116240 9.744 10.718 10.691 2.1791 -2.6686 0.1769 17045TIP3 H216241 9.850 10.818 10.650 -1.1690 0.9568 -0.2120 17046TIP3 OH216242 10.559 1.844 14.204 0.4959 -0.1480 -0.1755 17046TIP3 H116243 10.564 1.891 14.121 0.9698 -1.0199 -0.6639 17046TIP3 H216244 10.496 1.894 0.023 0.2561 0.4693 -1.0195 17047TIP3 OH216245 5.539 4.740 4.663 0.5805 0.1148 -0.0714 17047TIP3 H116246 5.551 4.822 4.711 -0.2220 -0.1019 0.5192 17047TIP3 H216247 5.592 4.751 4.584 4.2486 -0.5780 2.0258 17048TIP3 OH216248 7.864 2.537 1.146 -0.0798 -0.2697 0.1104 17048TIP3 H116249 7.855 2.451 1.186 0.3072 -0.3713 -0.0085 17048TIP3 H216250 7.883 2.518 1.054 0.8925 -0.0812 0.2582 17049TIP3 OH216251 8.147 8.302 3.160 0.4560 0.7547 -0.0013 17049TIP3 H116252 8.168 8.316 3.067 0.5888 -0.4925 -0.1837 17049TIP3 H216253 8.077 8.236 3.159 0.0891 1.1202 0.7730 17050TIP3 OH216254 6.333 12.158 12.575 -0.0897 -0.0122 -0.0482 17050TIP3 H116255 6.293 12.091 12.519 -1.9340 -0.2966 1.5048 17050TIP3 H216256 6.327 12.239 12.523 0.0079 -0.6097 -1.0149 17051TIP3 OH216257 4.864 5.786 13.435 0.5415 -0.5921 0.1385 17051TIP3 H116258 4.847 5.692 13.430 0.9033 -0.6549 0.0330 17051TIP3 H216259 4.786 5.822 13.476 0.7366 -1.0472 0.9380 17052TIP3 OH216260 4.500 0.387 1.956 0.5789 -0.2782 0.0260 17052TIP3 H116261 4.405 0.389 1.963 0.4067 -1.4375 -1.4575 17052TIP3 H216262 4.524 0.477 1.933 -0.4214 -0.4631 -1.9870 17053TIP3 OH216263 2.990 11.438 4.882 0.4297 -0.6861 -0.6767 17053TIP3 H116264 3.001 11.346 4.909 -0.4306 -0.3931 0.8054 17053TIP3 H216265 2.953 11.433 4.794 0.1337 -1.7785 -0.5098 17054TIP3 OH216266 6.793 1.957 5.224 0.4592 -0.1025 0.1133 17054TIP3 H116267 6.883 1.956 5.257 0.1944 -1.0841 0.8409 17054TIP3 H216268 6.759 1.870 5.245 -0.7248 0.3285 0.0080 17055TIP3 OH216269 7.881 10.906 3.232 -0.1488 -0.0331 -0.1123 17055TIP3 H116270 7.787 10.921 3.240 -0.2119 0.1387 -1.0765 17055TIP3 H216271 7.921 10.969 3.291 -0.6641 -0.7086 0.9840 17056TIP3 OH216272 10.760 0.653 14.003 0.5112 -0.4458 0.2433 17056TIP3 H116273 10.696 0.607 13.948 -0.9185 0.3727 1.1603 17056TIP3 H216274 10.717 0.735 14.027 2.1476 0.3925 0.4416 17057TIP3 OH216275 8.589 4.039 11.299 -0.0133 -0.7361 -0.0604 17057TIP3 H116276 8.650 3.976 11.261 1.2716 0.1119 0.4895 17057TIP3 H216277 8.568 4.004 11.386 0.9559 -0.3016 0.3765 17058TIP3 OH216278 8.760 8.546 12.001 -0.3303 -0.2096 0.0574 17058TIP3 H116279 8.741 8.457 11.969 0.1436 -0.7286 1.1536 17058TIP3 H216280 8.823 8.532 12.071 0.2833 1.0707 -0.2223 17059TIP3 OH216281 10.336 8.997 1.945 -0.4010 -0.0602 0.3011 17059TIP3 H116282 10.251 8.999 1.901 0.1453 0.7910 -0.7664 17059TIP3 H216283 10.380 9.077 1.915 2.1988 -2.1663 -2.0651 17060TIP3 OH216284 6.708 7.387 10.176 -0.2467 -0.6432 0.0555 17060TIP3 H116285 6.652 7.383 10.253 -1.3388 -0.2847 -0.6979 17060TIP3 H216286 6.723 7.481 10.163 0.2792 -0.7230 0.0732 17061TIP3 OH216287 2.612 10.469 12.578 1.0339 0.7484 -0.4355 17061TIP3 H116288 2.567 10.440 12.657 -0.3459 -0.0015 -1.4377 17061TIP3 H216289 2.640 10.558 12.597 -0.1843 0.9545 0.5332 17062TIP3 OH216290 4.484 9.308 4.012 -0.1460 -0.5392 -0.0920 17062TIP3 H116291 4.421 9.329 3.943 -0.7671 -2.3855 -0.1485 17062TIP3 H216292 4.570 9.316 3.970 -0.3361 1.2991 -0.2123 17063TIP3 OH216293 5.130 9.391 0.909 -0.4481 -0.1270 -0.0380 17063TIP3 H116294 5.179 9.467 0.878 -2.4774 1.8867 1.3003 17063TIP3 H216295 5.039 9.411 0.887 -1.1254 -1.8552 0.9763 17064TIP3 OH216296 1.561 4.728 1.354 -0.2985 -0.5943 -0.5337 17064TIP3 H116297 1.589 4.709 1.444 0.4836 1.6138 -0.2439 17064TIP3 H216298 1.538 4.642 1.317 -1.1651 -1.4981 1.9149 17065TIP3 OH216299 9.439 9.754 9.757 0.1445 -0.5552 0.4652 17065TIP3 H116300 9.426 9.697 9.833 0.1264 -1.8780 -0.5022 17065TIP3 H216301 9.480 9.698 9.692 0.0109 0.5151 -0.5713 17066TIP3 OH216302 12.168 10.226 13.027 0.7223 -0.4870 0.2577 17066TIP3 H116303 12.133 10.273 12.951 1.0908 0.2945 0.5520 17066TIP3 H216304 0.001 10.246 13.026 1.1864 -2.5130 -0.4895 17067TIP3 OH216305 2.733 0.431 9.820 0.2973 0.1759 -0.1314 17067TIP3 H116306 2.669 0.501 9.806 1.8907 2.1286 1.7661 17067TIP3 H216307 2.680 0.354 9.843 -1.4169 1.8701 2.0153 17068TIP3 OH216308 9.929 6.566 8.895 -0.3056 0.3519 -0.0461 17068TIP3 H116309 9.933 6.471 8.881 -0.3984 0.4491 -0.7800 17068TIP3 H216310 9.900 6.601 8.811 0.2406 1.0828 0.0676 17069TIP3 OH216311 6.832 7.607 13.597 0.4460 0.3193 0.2444 17069TIP3 H116312 6.908 7.601 13.539 -0.1940 -0.2711 -0.5625 17069TIP3 H216313 6.760 7.630 13.539 0.1317 1.6081 1.1141 17070TIP3 OH216314 7.568 1.867 4.310 -0.1532 0.2254 -0.8382 17070TIP3 H116315 7.555 1.794 4.250 -0.4936 0.8880 -1.5834 17070TIP3 H216316 7.563 1.828 4.397 -1.1135 -0.5113 -1.2103 17071TIP3 OH216317 11.213 11.033 1.071 0.2029 0.2629 0.0827 17071TIP3 H116318 11.188 11.116 1.111 -0.9672 -0.6176 1.2680 17071TIP3 H216319 11.144 10.972 1.098 1.1807 -1.1536 -0.5305 17072TIP3 OH216320 7.968 5.985 3.968 -0.5220 -0.1063 0.2421 17072TIP3 H116321 7.951 5.909 3.912 2.0889 -0.8346 0.3300 17072TIP3 H216322 8.048 6.024 3.932 0.6674 -0.0010 2.8000 17073TIP3 OH216323 2.340 10.317 2.008 -0.3211 -0.2064 -0.1166 17073TIP3 H116324 2.326 10.370 2.086 -0.5794 0.1897 -0.4245 17073TIP3 H216325 2.427 10.279 2.020 -0.7717 -0.9665 0.8298 17074TIP3 OH216326 0.711 0.085 1.902 0.9816 0.5756 0.1953 17074TIP3 H116327 0.765 0.029 1.957 2.1548 3.4515 2.2630 17074TIP3 H216328 0.642 0.116 1.961 -1.0469 -0.4616 -1.5275 17075TIP3 OH216329 10.207 0.940 2.559 0.0508 -0.5733 -0.0861 17075TIP3 H116330 10.229 0.973 2.646 -0.3521 -0.3083 -0.0814 17075TIP3 H216331 10.289 0.944 2.511 0.3978 -1.2318 0.4411 17076TIP3 OH216332 3.611 0.880 1.524 -0.3152 -0.6130 -0.1774 17076TIP3 H116333 3.583 0.807 1.580 0.1730 -0.7392 -0.0899 17076TIP3 H216334 3.533 0.903 1.474 -0.6327 -0.8166 0.2095 17077TIP3 OH216335 9.891 7.597 2.133 0.3929 0.5540 0.0430 17077TIP3 H116336 9.948 7.618 2.207 0.2831 0.8093 0.0587 17077TIP3 H216337 9.802 7.604 2.169 0.3217 1.2084 -0.2393 17078TIP3 OH216338 10.728 0.906 0.225 -0.2498 -0.5639 0.1757 17078TIP3 H116339 10.640 0.887 0.259 -0.3281 1.9580 1.5506 17078TIP3 H216340 10.714 0.976 0.161 0.9735 1.9958 2.5379 17079TIP3 OH216341 1.042 7.299 5.722 -0.3877 0.0010 -0.4513 17079TIP3 H116342 1.081 7.310 5.636 1.7765 -0.2032 0.4544 17079TIP3 H216343 0.990 7.218 5.715 -1.0163 0.4990 -1.7865 17080TIP3 OH216344 1.304 2.213 2.174 -0.2673 -0.4249 -0.3051 17080TIP3 H116345 1.249 2.231 2.099 -0.6607 -0.5630 -0.0512 17080TIP3 H216346 1.248 2.228 2.250 0.6734 1.7102 0.0512 17081TIP3 OH216347 10.578 6.022 1.093 -0.4868 -0.2333 -0.1694 17081TIP3 H116348 10.604 6.111 1.069 0.1249 -0.9222 -2.3251 17081TIP3 H216349 10.530 6.032 1.175 0.6648 1.9199 0.3272 17082TIP3 OH216350 4.343 0.176 13.845 -0.4720 -0.2381 -0.2026 17082TIP3 H116351 4.373 0.256 13.802 0.3114 -0.2187 0.3550 17082TIP3 H216352 4.331 0.113 13.774 0.3255 -0.0585 -0.5071 17083TIP3 OH216353 3.485 8.216 10.554 -0.1302 0.2964 -0.0333 17083TIP3 H116354 3.490 8.310 10.534 -0.0947 0.6002 1.3094 17083TIP3 H216355 3.574 8.184 10.541 0.3921 0.9376 1.6470 17084TIP3 OH216356 4.965 11.681 1.480 -0.0991 0.0265 0.3029 17084TIP3 H116357 4.870 11.678 1.489 -0.1871 -1.5635 -0.7644 17084TIP3 H216358 4.999 11.656 1.566 -0.6386 0.8251 0.7486 17085TIP3 OH216359 7.025 2.063 12.781 -0.3173 -0.2049 -0.3220 17085TIP3 H116360 7.019 2.105 12.867 -0.4315 -0.2484 -0.3093 17085TIP3 H216361 6.963 1.990 12.785 -1.2260 0.5148 -0.8479 17086TIP3 OH216362 4.240 2.606 10.969 -0.6403 -0.6961 0.6050 17086TIP3 H116363 4.235 2.511 10.971 -1.8572 -0.6913 -0.6899 17086TIP3 H216364 4.312 2.625 10.909 2.1399 -0.7285 3.6377 17087TIP3 OH216365 8.985 3.454 11.759 0.2840 0.1907 -0.0246 17087TIP3 H116366 9.053 3.511 11.794 0.6182 -0.6328 0.6901 17087TIP3 H216367 8.916 3.455 11.825 0.6928 -0.9509 0.4494 17088TIP3 OH216368 1.046 11.588 1.971 -0.0721 0.1943 -0.8220 17088TIP3 H116369 1.033 11.598 1.876 0.1119 3.3978 -0.6363 17088TIP3 H216370 1.140 11.596 1.983 -0.0110 -1.0662 -0.4186 17089TIP3 OH216371 2.735 0.845 0.389 -0.4583 -0.1298 0.4641 17089TIP3 H116372 2.683 0.876 0.314 0.6465 -0.1761 -0.3479 17089TIP3 H216373 2.825 0.866 0.365 0.3024 -3.2400 0.2236 17090TIP3 OH216374 7.018 11.510 10.225 -0.0456 -0.0543 0.2422 17090TIP3 H116375 7.015 11.422 10.262 -0.5926 -0.1322 0.0177 17090TIP3 H216376 6.927 11.537 10.219 0.1411 0.7180 0.7524 17091TIP3 OH216377 9.448 2.804 4.985 0.0906 -0.1018 0.7372 17091TIP3 H116378 9.496 2.754 4.919 -1.0307 -0.9527 0.5391 17091TIP3 H216379 9.504 2.799 5.063 0.5887 -0.6102 0.3617 17092TIP3 OH216380 5.460 9.467 0.342 -0.0728 -0.0248 0.7430 17092TIP3 H116381 5.409 9.426 0.412 0.2394 -0.8754 0.4862 17092TIP3 H216382 5.445 9.411 0.266 0.8661 -0.0130 0.5420 17093TIP3 OH216383 2.899 8.990 4.305 0.0010 -0.0010 -0.6662 17093TIP3 H116384 2.917 9.071 4.258 -0.0490 -0.3634 -1.3100 17093TIP3 H216385 2.948 8.923 4.259 0.1205 -0.3276 -0.0769 17094TIP3 OH216386 9.304 4.695 9.228 -0.0881 -0.5584 -0.3164 17094TIP3 H116387 9.239 4.765 9.227 -0.5594 -0.9476 1.1921 17094TIP3 H216388 9.383 4.737 9.262 -0.2561 -0.6484 0.1958 17095TIP3 OH216389 8.709 8.265 2.215 0.3059 -0.1414 -0.3528 17095TIP3 H116390 8.672 8.300 2.296 -1.9663 -1.8559 -0.5466 17095TIP3 H216391 8.723 8.342 2.160 1.0124 0.9613 1.2899 17096TIP3 OH216392 10.959 7.420 11.750 -0.6157 0.3140 -0.1239 17096TIP3 H116393 10.911 7.395 11.829 -1.6106 0.4334 -0.6683 17096TIP3 H216394 10.983 7.512 11.765 -0.6543 0.2872 0.1131 17097TIP3 OH216395 0.826 10.681 5.507 -0.2589 -0.0152 -0.5015 17097TIP3 H116396 0.851 10.772 5.495 -0.2174 -0.0751 -0.8867 17097TIP3 H216397 0.732 10.684 5.527 0.2244 0.3031 2.1495 17098TIP3 OH216398 9.460 4.303 13.093 0.5140 -0.1833 -0.5816 17098TIP3 H116399 9.518 4.228 13.080 1.8903 0.7324 -0.0079 17098TIP3 H216400 9.453 4.342 13.006 1.5367 0.2167 -0.5025 17099TIP3 OH216401 6.035 6.986 1.901 0.2196 0.0337 -0.0684 17099TIP3 H116402 6.112 7.041 1.889 -0.2821 0.6904 -0.3914 17099TIP3 H216403 6.062 6.899 1.873 0.7970 0.2907 -0.3151 17100TIP3 OH216404 6.620 7.201 3.578 0.1595 -0.2264 0.5162 17100TIP3 H116405 6.694 7.188 3.637 0.9343 1.6635 0.0471 17100TIP3 H216406 6.546 7.220 3.635 -0.0515 -2.2538 0.9963 17101TIP3 OH216407 4.282 5.958 13.679 -0.6294 -0.3092 0.8702 17101TIP3 H116408 4.289 6.046 13.641 -1.4200 0.2147 1.8638 17101TIP3 H216409 4.236 5.972 13.762 -2.2603 -1.8678 0.2876 17102TIP3 OH216410 2.931 12.083 4.508 0.4005 -0.1945 -0.1358 17102TIP3 H116411 2.964 12.058 4.421 0.2669 -1.2538 0.1002 17102TIP3 H216412 2.931 12.179 4.507 2.6123 -0.1427 -0.4620 17103TIP3 OH216413 11.620 4.830 4.306 0.3347 -0.1955 -0.1576 17103TIP3 H116414 11.669 4.906 4.276 -0.4296 1.1863 1.9446 17103TIP3 H216415 11.651 4.758 4.249 1.4102 1.5319 -1.8759 17104TIP3 OH216416 5.554 7.933 2.086 0.0436 -0.6350 -0.0986 17104TIP3 H116417 5.603 7.928 2.168 1.4356 -1.6930 -0.9523 17104TIP3 H216418 5.483 7.995 2.104 0.8807 -0.1147 1.6044 17105TIP3 OH216419 9.463 5.557 2.245 0.3772 -0.2122 0.1169 17105TIP3 H116420 9.406 5.634 2.245 1.1377 0.3967 -1.5095 17105TIP3 H216421 9.428 5.501 2.314 -2.6415 -0.2032 -1.2573 17106TIP3 OH216422 0.124 1.018 10.063 -0.1167 0.0829 0.1667 17106TIP3 H116423 0.063 1.032 10.136 0.5113 1.1289 0.5137 17106TIP3 H216424 0.210 1.011 10.104 0.0034 -1.7176 -0.2974 17107TIP3 OH216425 9.823 2.907 1.306 0.7314 0.2429 0.0249 17107TIP3 H116426 9.807 2.813 1.294 -2.6766 0.8235 -0.9589 17107TIP3 H216427 9.845 2.939 1.219 -0.5701 0.6896 -0.1669 17108TIP3 OH216428 11.486 3.827 11.583 -0.3609 -0.2337 -0.3950 17108TIP3 H116429 11.413 3.886 11.604 -0.1179 0.0508 -0.3318 17108TIP3 H216430 11.562 3.869 11.624 -0.0582 -0.2089 -0.9735 17109TIP3 OH216431 4.802 2.276 1.505 -0.1297 0.5333 -0.3894 17109TIP3 H116432 4.830 2.202 1.450 0.5659 -0.0137 0.6495 17109TIP3 H216433 4.869 2.343 1.489 0.4610 0.1223 0.2697 17110TIP3 OH216434 11.178 4.790 11.146 -0.6814 0.0972 0.4463 17110TIP3 H116435 11.175 4.808 11.240 -1.3313 0.3305 0.3816 17110TIP3 H216436 11.270 4.803 11.123 -0.8886 2.2640 0.6276 17111TIP3 OH216437 8.322 10.268 1.003 -0.4031 -0.8695 -0.3469 17111TIP3 H116438 8.354 10.217 1.077 1.3396 1.1362 0.3959 17111TIP3 H216439 8.243 10.311 1.035 -0.8190 -1.6198 -0.3558 17112TIP3 OH216440 0.635 10.997 1.555 -0.0423 0.1402 0.1188 17112TIP3 H116441 0.614 11.005 1.462 2.0831 -1.8875 -0.6467 17112TIP3 H216442 0.700 11.065 1.572 0.2868 -0.1033 -0.1510 17113TIP3 OH216443 5.127 4.834 11.585 0.3645 0.0602 -0.0463 17113TIP3 H116444 5.187 4.886 11.533 0.0342 0.3146 -0.1771 17113TIP3 H216445 5.041 4.846 11.543 0.5205 -1.8085 -1.0198 17114TIP3 OH216446 5.293 8.577 0.724 -0.2215 0.2426 0.3090 17114TIP3 H116447 5.355 8.567 0.796 -0.2431 0.2182 0.3239 17114TIP3 H216448 5.316 8.661 0.685 -0.6339 0.5604 0.7427 17115TIP3 OH216449 10.559 2.336 4.967 1.0821 -0.7374 0.1317 17115TIP3 H116450 10.511 2.372 5.041 1.1131 0.6291 -0.4812 17115TIP3 H216451 10.611 2.409 4.934 0.8177 -1.2164 -1.4335 17116TIP3 OH216452 2.932 8.282 11.664 -0.5798 -0.8081 0.0924 17116TIP3 H116453 2.866 8.247 11.724 0.0248 -2.5112 -0.1595 17116TIP3 H216454 3.008 8.226 11.679 0.0577 -0.3192 -1.2342 17117TIP3 OH216455 9.843 3.955 3.731 0.1685 -0.6834 -0.3959 17117TIP3 H116456 9.798 4.025 3.779 0.9548 0.1196 -0.8080 17117TIP3 H216457 9.924 3.940 3.780 1.0168 0.1990 -1.4866 17118TIP3 OH216458 0.288 0.042 13.236 0.2532 -0.3727 0.2623 17118TIP3 H116459 0.243 0.077 13.159 0.1373 -2.7286 -0.8292 17118TIP3 H216460 0.364 0.100 13.247 0.0366 0.2947 -1.3635 17119TIP3 OH216461 11.987 4.331 9.827 0.1150 -0.1260 -0.0990 17119TIP3 H116462 12.015 4.345 9.918 -0.1059 -0.3283 0.0003 17119TIP3 H216463 11.913 4.390 9.815 1.0027 0.9351 -0.5799 17120TIP3 OH216464 8.175 7.508 13.090 -0.5141 -0.5378 -0.1937 17120TIP3 H116465 8.085 7.477 13.106 -1.0511 2.0473 2.8873 17120TIP3 H216466 8.168 7.564 13.013 -1.5086 -0.6493 -0.1969 17121TIP3 OH216467 1.931 11.062 10.297 0.1195 0.0959 0.4243 17121TIP3 H116468 1.890 11.113 10.367 0.9792 -1.3381 2.0451 17121TIP3 H216469 2.023 11.058 10.322 0.1482 -1.8393 0.1238 17122TIP3 OH216470 9.571 1.892 13.384 0.6750 -0.0109 -0.3981 17122TIP3 H116471 9.515 1.836 13.332 1.1952 -1.0250 0.1041 17122TIP3 H216472 9.513 1.932 13.448 0.5237 -1.1847 0.2299 17123TIP3 OH216473 1.741 10.791 4.616 0.1207 -0.3266 0.3329 17123TIP3 H116474 1.805 10.726 4.645 0.9690 0.1205 -0.5063 17123TIP3 H216475 1.765 10.871 4.664 0.0389 -0.2191 0.1927 17124TIP3 OH216476 4.330 12.101 12.966 -0.1130 0.6482 0.1956 17124TIP3 H116477 4.390 12.175 12.956 -0.6348 1.1094 0.4386 17124TIP3 H216478 4.359 12.058 13.047 -1.2417 1.9650 1.3482 17125TIP3 OH216479 1.041 4.358 1.207 -0.1791 0.2544 0.2524 17125TIP3 H116480 1.069 4.266 1.210 -0.4023 0.2087 1.2598 17125TIP3 H216481 0.958 4.356 1.158 -0.7125 -0.2341 1.1513 17126TIP3 OH216482 3.419 11.110 1.819 -0.3099 -0.1198 0.1801 17126TIP3 H116483 3.463 11.053 1.882 -0.3870 2.8117 3.1396 17126TIP3 H216484 3.475 11.187 1.813 -1.9402 1.0488 -0.8784 17127TIP3 OH216485 12.075 11.951 13.334 -0.0076 0.1394 -0.2131 17127TIP3 H116486 12.092 11.919 13.423 1.6567 -0.8717 -0.8587 17127TIP3 H216487 12.154 11.999 13.310 -0.6437 0.8387 -0.9912 17128TIP3 OH216488 5.534 12.024 3.485 -0.0244 -0.8187 0.4736 17128TIP3 H116489 5.624 12.005 3.458 -0.0979 -1.1108 0.4376 17128TIP3 H216490 5.530 12.120 3.486 -0.0741 -0.8005 -0.7137 17129TIP3 OH216491 3.093 12.131 3.611 -0.1664 -0.5019 -0.1457 17129TIP3 H116492 3.114 12.048 3.654 0.2518 -1.0122 -1.2864 17129TIP3 H216493 3.042 12.180 3.675 2.5824 -0.1448 1.9426 17130TIP3 OH216494 2.987 11.319 12.776 0.2594 -0.0075 -0.3857 17130TIP3 H116495 3.045 11.395 12.779 -1.2134 1.1513 2.0040 17130TIP3 H216496 2.955 11.316 12.686 1.0827 1.6466 -0.7652 17131TIP3 OH216497 0.489 8.716 4.728 0.2490 0.3678 0.3782 17131TIP3 H116498 0.488 8.807 4.758 0.6239 -0.2549 2.4138 17131TIP3 H216499 0.397 8.690 4.726 -0.4136 2.0390 -4.6667 17132TIP3 OH216500 3.004 1.607 11.965 -0.1436 0.4350 0.2038 17132TIP3 H116501 3.012 1.697 11.997 0.0304 0.4713 0.0575 17132TIP3 H216502 3.073 1.558 12.010 -1.1055 0.0711 1.3402 17133TIP3 OH216503 11.423 11.632 12.863 0.1200 0.0808 0.4230 17133TIP3 H116504 11.401 11.566 12.929 -2.8696 -0.6069 -1.0703 17133TIP3 H216505 11.495 11.593 12.813 -0.1694 -1.0897 0.8876 17134TIP3 OH216506 4.962 6.005 13.597 -0.0726 -0.2727 0.1265 17134TIP3 H116507 4.965 5.920 13.554 2.1297 0.6421 -1.7593 17134TIP3 H216508 5.012 5.993 13.677 0.0687 -0.7958 -0.0390 17135TIP3 OH216509 4.176 9.850 1.760 -0.1483 -0.4821 -0.0252 17135TIP3 H116510 4.168 9.865 1.854 1.4429 -1.1031 0.2454 17135TIP3 H216511 4.222 9.766 1.753 0.0715 -0.2700 -1.3483 17136TIP3 OH216512 10.464 1.979 5.199 -0.9783 0.1043 0.0309 17136TIP3 H116513 10.442 1.917 5.269 -1.3839 0.4048 0.1748 17136TIP3 H216514 10.496 2.056 5.245 0.8102 -0.4650 -0.1850 17137TIP3 OH216515 6.372 1.069 3.807 0.0428 -0.7786 0.5046 17137TIP3 H116516 6.461 1.059 3.775 -0.3133 -0.9320 -0.4645 17137TIP3 H216517 6.335 0.981 3.804 -0.4383 -0.5654 -0.0070 17138TIP3 OH216518 0.985 10.400 0.900 0.0848 -0.2020 0.1387 17138TIP3 H116519 0.924 10.444 0.840 0.1002 0.2802 0.4741 17138TIP3 H216520 1.012 10.468 0.961 2.4432 0.1249 -1.1178 17139TIP3 OH216521 6.308 1.290 1.093 -0.1986 0.7651 0.2500 17139TIP3 H116522 6.299 1.356 1.163 2.6126 1.6627 -0.1082 17139TIP3 H216523 6.318 1.342 1.013 2.1909 -0.0026 -0.0249 17140TIP3 OH216524 10.333 4.609 0.736 -0.7700 -0.1443 0.0524 17140TIP3 H116525 10.383 4.536 0.772 0.1295 0.9734 1.1406 17140TIP3 H216526 10.375 4.627 0.652 0.7983 0.8530 1.0023 17141TIP3 OH216527 6.109 1.182 9.026 0.3225 0.6355 0.2060 17141TIP3 H116528 6.133 1.221 9.111 1.8011 0.3045 -0.0330 17141TIP3 H216529 6.193 1.167 8.982 -0.3320 -0.6570 -0.6699 17142TIP3 OH216530 11.258 11.722 0.648 -0.4557 0.2189 0.5402 17142TIP3 H116531 11.261 11.817 0.647 0.5645 0.1981 0.6135 17142TIP3 H216532 11.243 11.697 0.557 1.0858 0.4210 0.2090 17143TIP3 OH216533 0.399 3.592 11.850 -0.5759 -0.0968 0.5294 17143TIP3 H116534 0.461 3.557 11.914 -0.3859 -0.8245 -0.0470 17143TIP3 H216535 0.342 3.650 11.901 -1.5797 -2.0373 1.7434 17144TIP3 OH216536 4.744 1.601 10.872 -0.0434 0.4017 -0.1128 17144TIP3 H116537 4.832 1.620 10.905 0.1091 -1.7882 0.8944 17144TIP3 H216538 4.758 1.575 10.781 0.1403 1.4911 -0.4141 17145TIP3 OH216539 6.312 4.341 12.168 0.4971 0.2573 -0.1367 17145TIP3 H116540 6.285 4.277 12.102 -0.9775 0.1871 0.4792 17145TIP3 H216541 6.239 4.342 12.231 1.4281 1.0202 0.9750 17146TIP3 OH216542 4.768 5.374 4.720 0.1014 0.0583 0.4041 17146TIP3 H116543 4.757 5.282 4.696 -0.6959 -0.0372 1.0969 17146TIP3 H216544 4.696 5.419 4.677 -0.1233 0.1980 0.9257 17147TIP3 OH216545 9.894 2.658 13.930 -0.3963 -0.0511 -0.4013 17147TIP3 H116546 9.903 2.593 13.860 -2.4553 -0.7582 -0.0845 17147TIP3 H216547 9.816 2.709 13.905 0.7894 1.8979 -0.3025 17148TIP3 OH216548 4.192 8.936 1.598 0.3627 -0.2815 -0.5692 17148TIP3 H116549 4.268 8.945 1.656 0.4198 0.6637 -0.7694 17148TIP3 H216550 4.179 8.842 1.590 1.7087 -0.4799 -0.7722 17149TIP3 OH216551 3.756 4.777 8.694 -0.1628 0.1941 0.3308 17149TIP3 H116552 3.686 4.830 8.655 0.9704 1.8359 0.4097 17149TIP3 H216553 3.794 4.729 8.620 -1.2249 -0.5896 0.2606 17150TIP3 OH216554 9.594 7.864 10.446 -0.2824 -0.3605 0.2457 17150TIP3 H116555 9.679 7.890 10.481 -1.2552 2.5465 0.7527 17150TIP3 H216556 9.566 7.791 10.502 1.2643 -0.4768 0.9202 17151TIP3 OH216557 4.156 10.218 11.904 0.3786 -0.1647 -0.4161 17151TIP3 H116558 4.080 10.276 11.901 -0.0582 -0.7719 -1.8857 17151TIP3 H216559 4.206 10.248 11.981 -0.4644 1.3259 -0.4064 17152TIP3 OH216560 0.160 3.487 2.414 -0.3239 -0.5989 -0.0281 17152TIP3 H116561 0.097 3.422 2.447 1.4445 -1.3545 2.0815 17152TIP3 H216562 0.110 3.568 2.410 -1.7674 -1.4254 0.3580 17153TIP3 OH216563 3.410 2.345 1.009 0.4447 -0.1518 0.3652 17153TIP3 H116564 3.369 2.405 1.071 -0.7670 -0.2468 -0.3097 17153TIP3 H216565 3.338 2.315 0.953 1.4042 -0.5127 -0.7217 17154TIP3 OH216566 6.754 8.818 1.076 -0.4882 0.1555 -0.4947 17154TIP3 H116567 6.659 8.817 1.085 -0.4404 0.6315 0.1575 17154TIP3 H216568 6.786 8.770 1.152 -0.1528 2.0737 0.6625 17155TIP3 OH216569 9.276 8.989 0.842 -0.5594 0.5775 0.5425 17155TIP3 H116570 9.303 8.978 0.751 1.7143 0.5342 1.1497 17155TIP3 H216571 9.276 9.084 0.855 1.8667 0.5704 1.1526 17156TIP3 OH216572 11.027 6.137 11.630 0.0911 0.1012 -0.2021 17156TIP3 H116573 11.103 6.140 11.572 0.0392 -0.8451 -0.3212 17156TIP3 H216574 11.002 6.229 11.640 1.2043 0.4182 -0.2117 17157TIP3 OH216575 9.520 10.358 2.220 -0.3619 0.3434 0.2431 17157TIP3 H116576 9.600 10.386 2.265 1.5295 -0.3446 -2.4722 17157TIP3 H216577 9.470 10.439 2.207 0.0650 0.8541 1.6065 17158TIP3 OH216578 10.282 9.496 0.913 0.1093 -0.7546 0.5495 17158TIP3 H116579 10.267 9.438 0.987 0.2916 0.8030 1.8514 17158TIP3 H216580 10.350 9.452 0.861 -0.0393 -1.8687 1.2722 17159TIP3 OH216581 5.423 11.627 4.201 0.5890 -0.3175 -0.2013 17159TIP3 H116582 5.512 11.628 4.235 0.0021 -0.0646 1.4106 17159TIP3 H216583 5.400 11.534 4.195 1.1709 -0.4093 -1.2708 17160TIP3 OH216584 0.588 9.802 9.554 -0.0358 -0.3137 -0.0248 17160TIP3 H116585 0.669 9.761 9.584 -0.0873 -0.2306 0.2316 17160TIP3 H216586 0.605 9.826 9.463 1.0148 1.7111 0.6531 17161TIP3 OH216587 11.305 3.532 9.550 0.2550 -0.3951 -0.2868 17161TIP3 H116588 11.393 3.506 9.525 0.4426 -0.1157 0.0632 17161TIP3 H216589 11.314 3.560 9.642 -0.0066 0.5231 -0.5305 17162TIP3 OH216590 5.721 1.413 5.020 -0.5055 -0.1760 0.0799 17162TIP3 H116591 5.645 1.384 5.071 0.0972 -1.7048 0.1775 17162TIP3 H216592 5.684 1.444 4.938 -1.2769 -0.4854 0.2980 17163TIP3 OH216593 4.083 1.913 0.956 -0.0789 0.0963 -0.1352 17163TIP3 H116594 4.044 1.906 0.869 -2.4902 0.3816 0.8543 17163TIP3 H216595 4.130 1.997 0.954 -3.6007 2.2509 0.0333 17164TIP3 OH216596 9.437 9.368 11.099 -0.3152 0.1690 0.2559 17164TIP3 H116597 9.496 9.367 11.023 0.4394 -3.8340 0.6651 17164TIP3 H216598 9.496 9.373 11.174 -0.7212 -0.3704 0.6179 17165TIP3 OH216599 10.921 5.240 12.414 -0.3958 -0.4409 -0.5630 17165TIP3 H116600 10.898 5.289 12.335 1.1243 2.7023 0.7485 17165TIP3 H216601 10.968 5.163 12.382 1.9042 1.6677 -2.8122 17166TIP3 OH216602 11.369 12.100 2.710 -0.1622 0.6226 -0.3982 17166TIP3 H116603 11.412 12.096 2.795 -0.3122 -0.4845 -0.3538 17166TIP3 H216604 11.440 12.104 2.647 0.1313 -2.4740 -0.3941 17167TIP3 OH216605 11.926 9.936 2.520 -0.1191 0.0294 -0.3833 17167TIP3 H116606 11.988 10.008 2.516 -0.4302 0.4447 1.4736 17167TIP3 H216607 11.858 9.959 2.456 0.4709 0.6843 -0.7839 17168TIP3 OH216608 10.504 4.451 2.840 0.8296 0.4340 0.1390 17168TIP3 H116609 10.443 4.380 2.825 0.2064 0.6545 1.4721 17168TIP3 H216610 10.568 4.444 2.769 -0.6267 0.0957 -1.1903 17169TIP3 OH216611 2.807 8.648 2.263 -0.3860 -0.8003 0.3116 17169TIP3 H116612 2.844 8.683 2.182 -0.1248 0.6923 1.0448 17169TIP3 H216613 2.784 8.557 2.242 1.7702 -1.1601 -0.7904 17170TIP3 OH216614 11.401 6.464 4.510 0.0698 0.6513 0.1730 17170TIP3 H116615 11.350 6.491 4.587 -1.1654 1.1727 -0.7981 17170TIP3 H216616 11.356 6.386 4.478 1.4442 -0.4434 0.7923 17171TIP3 OH216617 3.557 3.986 0.579 0.1270 0.5361 -0.0274 17171TIP3 H116618 3.535 4.080 0.579 -1.7551 0.1464 0.2026 17171TIP3 H216619 3.630 3.978 0.518 -0.0188 2.0809 -0.4487 17172TIP3 OH216620 2.765 8.367 4.037 -0.2032 0.4167 -0.2370 17172TIP3 H116621 2.687 8.316 4.018 -0.5842 0.7051 0.5043 17172TIP3 H216622 2.772 8.367 4.132 0.2572 1.0509 -0.2587 17173TIP3 OH216623 10.278 6.830 11.034 0.4760 0.0282 -0.1462 17173TIP3 H116624 10.192 6.870 11.047 -0.4268 -1.8361 -0.0141 17173TIP3 H216625 10.314 6.874 10.957 -0.2247 1.4091 0.2970 17174TIP3 OH216626 6.638 3.380 0.905 0.1781 0.0447 0.4790 17174TIP3 H116627 6.663 3.444 0.839 -1.4105 0.5127 0.2734 17174TIP3 H216628 6.549 3.353 0.880 1.1228 -3.0217 -0.0211 17175TIP3 OH216629 11.294 0.409 13.876 0.6302 -0.6678 0.1510 17175TIP3 H116630 11.321 0.346 13.809 -1.3567 -0.1179 -1.2454 17175TIP3 H216631 11.364 0.473 13.878 1.6449 -1.7318 0.0257 17176TIP3 OH216632 10.783 1.046 1.522 0.3816 -0.2923 -0.1020 17176TIP3 H116633 10.690 1.039 1.500 0.4906 -0.8728 -0.3931 17176TIP3 H216634 10.820 0.960 1.499 1.0635 0.0585 -0.3519 17177TIP3 OH216635 11.637 5.452 0.243 -0.2677 -0.0352 0.0844 17177TIP3 H116636 11.658 5.535 0.200 0.6002 -2.0164 -3.8895 17177TIP3 H216637 11.697 5.447 0.317 1.9053 1.5986 -1.4436 17178TIP3 OH216638 2.498 1.679 10.884 -0.8442 -0.3124 0.0488 17178TIP3 H116639 2.593 1.686 10.879 -0.5678 -0.8280 2.6950 17178TIP3 H216640 2.474 1.619 10.813 1.1500 -2.1762 0.8258 17179TIP3 OH216641 10.142 2.849 1.010 0.1603 0.4591 0.2291 17179TIP3 H116642 10.051 2.831 0.984 0.2869 -1.6530 1.0660 17179TIP3 H216643 10.177 2.903 0.939 -1.2863 -0.0132 -0.8863 17180TIP3 OH216644 1.264 10.158 9.964 0.2967 0.5791 0.4862 17180TIP3 H116645 1.259 10.248 9.932 2.5311 -0.0570 -2.0388 17180TIP3 H216646 1.288 10.106 9.887 0.0559 -2.0540 2.0567 17181TIP3 OH216647 4.207 2.556 1.957 0.3990 -0.0177 -0.3481 17181TIP3 H116648 4.149 2.507 1.898 -0.0611 1.0321 -0.7935 17181TIP3 H216649 4.293 2.515 1.945 -0.3039 -1.9018 0.6703 17182TIP3 OH216650 4.105 12.027 1.696 -0.9280 0.1405 -0.0241 17182TIP3 H116651 4.080 12.101 1.752 1.8643 -0.2836 2.0134 17182TIP3 H216652 4.084 11.949 1.748 2.9376 -0.2471 1.2424 17183TIP3 OH216653 2.800 8.609 13.730 0.3010 -0.3097 -0.3990 17183TIP3 H116654 2.857 8.653 13.666 1.6538 0.3564 1.1822 17183TIP3 H216655 2.721 8.587 13.681 1.2507 0.2405 -2.2686 17184TIP3 OH216656 7.744 11.025 0.854 -1.0959 0.3204 -0.3214 17184TIP3 H116657 7.835 10.997 0.846 -1.6751 -1.2971 -2.1673 17184TIP3 H216658 7.748 11.120 0.852 0.4618 0.2835 -2.3362 17185TIP3 OH216659 9.282 7.492 10.070 0.3298 -0.5538 0.2499 17185TIP3 H116660 9.258 7.565 10.127 0.0665 -0.3137 -0.1701 17185TIP3 H216661 9.359 7.523 10.022 -0.1366 -0.3383 -0.3549 17186TIP3 OH216662 10.306 8.799 13.187 0.1354 0.3293 0.2604 17186TIP3 H116663 10.349 8.736 13.130 -0.7440 -0.1241 0.0771 17186TIP3 H216664 10.250 8.746 13.244 -2.7291 1.0326 -1.6836 17187TIP3 OH216665 1.029 4.611 0.238 -0.1570 -0.3641 0.6293 17187TIP3 H116666 1.082 4.548 0.287 -0.2890 -0.4447 0.6693 17187TIP3 H216667 1.071 4.695 0.254 1.3276 -0.7011 -1.1851 17188TIP3 OH216668 4.180 5.385 9.618 -0.3432 -0.1626 0.2707 17188TIP3 H116669 4.161 5.292 9.625 1.0970 -0.3990 1.3893 17188TIP3 H216670 4.094 5.427 9.624 -0.7584 -1.2473 3.7846 17189TIP3 OH216671 8.043 2.525 13.511 -0.2835 -0.0163 0.1652 17189TIP3 H116672 7.994 2.465 13.567 -0.7189 1.2038 1.1331 17189TIP3 H216673 7.988 2.538 13.434 0.1282 -1.3754 -0.3807 17190TIP3 OH216674 3.927 11.168 9.349 0.3138 -0.1709 0.1815 17190TIP3 H116675 3.916 11.156 9.255 1.5125 -1.0203 0.1192 17190TIP3 H216676 3.935 11.262 9.361 -0.6753 0.0053 -0.4538 17191TIP3 OH216677 4.327 1.786 12.401 -0.3013 -0.0189 0.5399 17191TIP3 H116678 4.295 1.750 12.484 -0.1298 0.2993 0.7446 17191TIP3 H216679 4.417 1.752 12.393 -1.1838 -2.3210 -0.8523 17192TIP3 OH216680 6.090 8.576 12.771 -0.1906 0.2360 -0.0756 17192TIP3 H116681 6.157 8.642 12.749 0.2815 -0.1856 0.0764 17192TIP3 H216682 6.134 8.492 12.756 -0.3419 -0.0526 1.0724 17193TIP3 OH216683 9.479 5.293 4.209 0.0833 -0.2217 0.6841 17193TIP3 H116684 9.404 5.313 4.266 0.9788 -0.9306 2.1790 17193TIP3 H216685 9.467 5.201 4.184 -0.1670 0.0119 -0.0835 17194TIP3 OH216686 6.092 11.275 12.415 0.3777 -0.1196 0.1373 17194TIP3 H116687 6.113 11.204 12.353 3.3716 -1.6865 2.6133 17194TIP3 H216688 6.148 11.347 12.388 -0.9816 0.5437 -1.0226 17195TIP3 OH216689 9.403 3.268 3.625 -0.2665 -0.4189 0.3601 17195TIP3 H116690 9.346 3.274 3.701 -0.8453 -0.5853 -0.0559 17195TIP3 H216691 9.369 3.194 3.574 -0.9872 0.7713 -0.9651 17196TIP3 OH216692 0.951 11.940 14.221 0.1275 -0.0941 0.4462 17196TIP3 H116693 0.924 11.922 14.131 1.5565 2.1332 -0.5074 17196TIP3 H216694 0.883 11.997 0.022 -0.0416 -0.3459 0.5315 17197TIP3 OH216695 5.425 2.362 4.925 0.4522 -0.1533 -0.2779 17197TIP3 H116696 5.497 2.393 4.869 1.2399 -0.8391 0.3162 17197TIP3 H216697 5.466 2.349 5.011 -0.3496 -0.7219 0.0280 17198TIP3 OH216698 9.566 4.444 11.448 0.2456 0.2784 0.4725 17198TIP3 H116699 9.592 4.514 11.388 0.7762 -0.6987 -0.4761 17198TIP3 H216700 9.631 4.375 11.434 -1.4754 -1.2849 -0.2339 17199TIP3 OH216701 3.632 5.330 13.513 -0.1539 -0.4342 0.2427 17199TIP3 H116702 3.683 5.347 13.434 3.1540 1.6141 2.5682 17199TIP3 H216703 3.560 5.274 13.484 1.2652 -0.3627 -4.0197 17200TIP3 OH216704 4.523 4.564 10.285 -0.1348 -0.2222 -0.4269 17200TIP3 H116705 4.533 4.488 10.228 -1.9297 -1.0627 0.3014 17200TIP3 H216706 4.600 4.618 10.267 -0.2759 -0.7740 -3.1278 17201TIP3 OH216707 12.091 6.863 4.152 -0.5404 0.5642 0.5620 17201TIP3 H116708 12.178 6.828 4.129 0.8595 1.2395 4.2086 17201TIP3 H216709 12.075 6.931 4.086 0.9006 -0.6554 -1.1738 17202TIP3 OH216710 1.117 2.672 2.629 0.2221 -0.7477 0.0381 17202TIP3 H116711 1.034 2.720 2.621 -0.4526 -1.8362 0.1510 17202TIP3 H216712 1.099 2.588 2.586 1.7570 -0.4428 -1.2505 17203TIP3 OH216713 3.559 3.798 10.878 -0.0858 0.3519 -0.2916 17203TIP3 H116714 3.635 3.855 10.865 0.4785 -0.6038 -1.3985 17203TIP3 H216715 3.582 3.745 10.954 0.7080 -0.4339 -1.0504 17204TIP3 OH216716 3.771 0.373 14.170 0.4065 0.1030 0.0889 17204TIP3 H116717 3.804 0.393 14.082 0.3572 -2.1354 -0.5098 17204TIP3 H216718 3.846 0.389 14.227 0.7835 0.5228 -0.5031 17205TIP3 OH216719 9.881 7.246 10.323 -0.9675 -0.6105 -0.2241 17205TIP3 H116720 9.973 7.263 10.344 -0.8961 1.3108 -1.8601 17205TIP3 H216721 9.852 7.186 10.391 0.4950 1.5367 2.4541 17206TIP3 OH216722 9.767 10.231 12.829 -0.9087 0.2148 0.3434 17206TIP3 H116723 9.750 10.292 12.901 -0.2635 0.9154 -0.0794 17206TIP3 H216724 9.826 10.166 12.866 -0.6805 0.5025 0.4958 17207TIP3 OH216725 5.627 9.572 14.208 0.6457 -0.1830 0.2624 17207TIP3 H116726 5.709 9.569 14.158 -0.1867 0.4544 -1.2036 17207TIP3 H216727 5.599 9.480 14.214 1.7771 -0.4820 1.3643 17208TIP3 OH216728 3.941 2.807 1.400 -0.1726 0.4342 0.4001 17208TIP3 H116729 3.976 2.812 1.490 3.0292 0.2920 -0.6922 17208TIP3 H216730 4.013 2.772 1.349 -2.0450 0.1457 -2.2150 17209TIP3 OH216731 9.843 2.423 13.789 0.7022 0.0930 -0.2020 17209TIP3 H116732 9.770 2.387 13.738 1.1715 0.6294 -1.2869 17209TIP3 H216733 9.904 2.455 13.723 1.2251 1.0191 0.7102 17210TIP3 OH216734 3.222 5.266 1.283 0.4188 -0.1866 -0.0466 17210TIP3 H116735 3.226 5.354 1.320 -0.1114 0.8381 -2.2402 17210TIP3 H216736 3.313 5.237 1.279 0.5839 0.1829 0.8568 17211TIP3 OH216737 2.617 11.790 4.895 -0.2060 0.2865 0.0780 17211TIP3 H116738 2.706 11.778 4.862 -0.3571 1.2783 -0.7228 17211TIP3 H216739 2.629 11.810 4.988 0.3257 -0.6925 0.2407 17212TIP3 OH216740 12.005 0.503 10.774 0.2833 -0.1138 -0.6141 17212TIP3 H116741 12.036 0.416 10.797 -0.9544 -0.2734 0.5765 17212TIP3 H216742 12.056 0.563 10.828 1.1819 -0.0856 -1.4828 17213TIP3 OH216743 8.012 8.918 12.038 -0.3925 0.4602 0.6118 17213TIP3 H116744 7.937 8.977 12.040 -1.6427 -1.1030 0.8325 17213TIP3 H216745 8.024 8.890 12.129 -0.6576 -0.6608 0.3120 17214TIP3 OH216746 9.519 6.537 11.104 -0.5054 -1.1611 0.2724 17214TIP3 H116747 9.436 6.534 11.151 -0.8586 2.5737 0.1666 17214TIP3 H216748 9.494 6.557 11.014 0.4931 -1.0902 0.0017 17215TIP3 OH216749 10.317 11.170 3.307 0.1793 -0.2696 -0.0300 17215TIP3 H116750 10.281 11.139 3.223 0.4248 -2.6576 0.6497 17215TIP3 H216751 10.384 11.234 3.282 0.5423 -1.2237 -1.7086 17216TIP3 OH216752 3.871 0.839 1.259 -0.2804 -0.1416 0.0331 17216TIP3 H116753 3.891 0.827 1.351 0.9542 -3.5046 -0.5591 17216TIP3 H216754 3.808 0.770 1.238 -0.9850 0.9107 -1.5484 17217TIP3 OH216755 7.510 4.495 0.507 0.1366 0.3089 -0.0748 17217TIP3 H116756 7.595 4.465 0.474 -0.6217 0.2129 -2.1097 17217TIP3 H216757 7.500 4.583 0.470 0.3715 1.3584 2.1733 17218TIP3 OH216758 4.903 1.062 14.157 0.0655 0.1573 -0.0615 17218TIP3 H116759 4.961 1.102 14.221 -0.1995 -1.1143 1.0267 17218TIP3 H216760 4.829 1.123 14.149 0.3391 0.5591 0.4598 17219TIP3 OH216761 8.312 9.526 4.286 0.4770 -0.7702 -1.1384 17219TIP3 H116762 8.362 9.564 4.214 0.4051 -0.4189 -1.0061 17219TIP3 H216763 8.221 9.528 4.256 0.5510 -1.5457 -1.4391 17220TIP3 OH216764 2.982 9.843 10.091 -0.1799 0.0333 -0.6780 17220TIP3 H116765 2.926 9.769 10.064 -1.5124 1.0282 -0.7699 17220TIP3 H216766 2.994 9.830 10.185 0.5035 -0.8744 -0.8766 17221TIP3 OH216767 11.622 7.878 13.077 -0.2063 0.3348 0.6325 17221TIP3 H116768 11.594 7.812 13.140 -0.8493 -2.1961 -2.0533 17221TIP3 H216769 11.704 7.844 13.041 0.3750 1.9128 0.3614 17222TIP3 OH216770 0.108 8.989 4.917 -0.2583 -0.6751 -0.4429 17222TIP3 H116771 0.020 8.974 4.953 0.3542 1.6178 2.3272 17222TIP3 H216772 0.166 8.940 4.975 0.5925 1.2004 0.3488 17223TIP3 OH216773 11.647 7.629 9.834 -0.1165 0.3132 0.0958 17223TIP3 H116774 11.659 7.553 9.777 1.1711 0.1583 0.5266 17223TIP3 H216775 11.736 7.661 9.849 -0.6127 1.6967 0.2173 17224TIP3 OH216776 2.146 2.280 0.511 -0.1171 0.3163 0.3927 17224TIP3 H116777 2.175 2.281 0.420 -0.7809 1.0650 0.1769 17224TIP3 H216778 2.153 2.189 0.538 -1.9146 -0.3018 -1.0686 17225TIP3 OH216779 10.752 6.115 12.618 -0.3454 0.0921 -0.2531 17225TIP3 H116780 10.669 6.145 12.581 -0.5996 0.5115 0.6285 17225TIP3 H216781 10.728 6.076 12.702 0.5919 2.6240 1.3160 17226TIP3 OH216782 4.470 9.650 12.315 0.0767 -0.0469 0.3199 17226TIP3 H116783 4.555 9.614 12.342 -0.8663 -1.7987 1.1367 17226TIP3 H216784 4.470 9.739 12.349 1.0505 -0.4710 1.5052 17227TIP3 OH216785 0.742 10.637 2.481 0.2082 1.1880 0.3585 17227TIP3 H116786 0.771 10.728 2.474 1.1460 1.1814 3.0520 17227TIP3 H216787 0.823 10.586 2.482 -0.1919 0.5441 1.0229 17228TIP3 OH216788 7.854 10.542 0.145 0.0646 -0.2962 0.4653 17228TIP3 H116789 7.807 10.559 0.064 -0.2706 0.4144 0.8036 17228TIP3 H216790 7.792 10.493 0.199 -0.7687 1.6677 1.3770 17229TIP3 OH216791 0.940 0.748 3.665 -0.0922 -0.5737 0.1103 17229TIP3 H116792 0.942 0.672 3.606 1.5426 -1.3067 1.0646 17229TIP3 H216793 0.990 0.815 3.619 0.2816 -0.7944 0.1890 17230TIP3 OH216794 10.966 6.433 11.616 0.5604 -0.2565 -0.5597 17230TIP3 H116795 10.918 6.507 11.654 0.1443 -1.3715 1.1996 17230TIP3 H216796 11.056 6.445 11.645 0.4295 -0.5998 -0.0006 17231TIP3 OH216797 8.461 9.125 5.362 -0.3028 -0.6305 0.0647 17231TIP3 H116798 8.424 9.144 5.276 0.6243 0.1807 -0.1780 17231TIP3 H216799 8.451 9.206 5.411 0.9876 -0.4163 0.0299 17232TIP3 OH216800 7.877 2.869 9.321 -0.4036 -0.0743 0.1743 17232TIP3 H116801 7.877 2.928 9.397 -3.0275 1.0206 -0.5659 17232TIP3 H216802 7.795 2.888 9.276 -0.7357 -3.3732 -0.8715 17233TIP3 OH216803 1.970 2.475 3.334 -0.5947 -0.2767 0.7377 17233TIP3 H116804 2.045 2.421 3.311 0.1371 0.9981 0.0512 17233TIP3 H216805 1.937 2.509 3.251 1.0246 2.9826 1.2432 17234TIP3 OH216806 2.287 11.311 9.695 -0.0547 0.1657 -0.2658 17234TIP3 H116807 2.276 11.380 9.760 -0.0557 -0.5969 0.5685 17234TIP3 H216808 2.381 11.296 9.691 -0.1149 -0.3562 0.1796 17235TIP3 OH216809 9.302 10.995 11.979 -0.6150 0.5601 0.4606 17235TIP3 H116810 9.338 11.020 11.893 0.4048 1.4033 1.1042 17235TIP3 H216811 9.347 10.914 12.000 1.0121 1.5992 1.2537 17236TIP3 OH216812 9.524 0.212 4.479 -0.0195 -0.8065 -0.4027 17236TIP3 H116813 9.444 0.239 4.525 0.6238 -0.1262 0.3364 17236TIP3 H216814 9.492 0.172 4.398 -1.1066 -0.3564 -0.2158 17237TIP3 OH216815 5.206 4.236 13.138 0.0245 0.2015 -0.4418 17237TIP3 H116816 5.229 4.314 13.087 -1.1756 0.8020 -0.0993 17237TIP3 H216817 5.248 4.164 13.091 1.7744 1.1111 -0.3612 17238TIP3 OH216818 10.537 6.427 3.629 -0.6090 0.3133 0.2147 17238TIP3 H116819 10.559 6.513 3.665 0.2392 -0.3783 1.3829 17238TIP3 H216820 10.467 6.395 3.686 0.6986 -0.7592 1.2767 17239TIP3 OH216821 10.066 10.786 0.558 -0.5703 -0.4791 -0.5120 17239TIP3 H116822 10.101 10.777 0.469 0.1627 -1.3914 -0.1543 17239TIP3 H216823 10.126 10.846 0.602 0.3987 -1.7612 -0.0051 17240TIP3 OH216824 3.360 5.145 4.107 -0.5152 0.3831 -0.1355 17240TIP3 H116825 3.414 5.162 4.029 -1.2102 -0.6102 -0.8671 17240TIP3 H216826 3.410 5.080 4.156 0.2186 1.4650 0.5881 17241TIP3 OH216827 7.750 3.689 14.161 0.4839 -0.7444 -0.8959 17241TIP3 H116828 7.686 3.625 14.129 0.7178 -1.1352 -0.5862 17241TIP3 H216829 7.824 3.637 14.189 -0.2752 -0.5640 1.6992 17242TIP3 OH216830 10.660 1.443 5.060 0.5859 -0.1000 -0.5140 17242TIP3 H116831 10.684 1.525 5.101 -0.6863 -0.2292 0.5685 17242TIP3 H216832 10.685 1.453 4.968 0.2120 1.5935 -0.4512 17243TIP3 OH216833 1.303 6.679 4.726 0.1875 -0.2052 0.3616 17243TIP3 H116834 1.345 6.686 4.811 1.2519 -1.4422 -0.0343 17243TIP3 H216835 1.222 6.631 4.744 0.8360 -1.2598 0.5729 17244TIP3 OH216836 2.221 4.900 13.333 -0.4518 0.3682 -0.0360 17244TIP3 H116837 2.144 4.932 13.379 -1.0212 -0.3835 -0.4390 17244TIP3 H216838 2.283 4.973 13.336 -1.9789 1.8265 -1.5919 17245TIP3 OH216839 4.538 3.051 0.021 -0.1585 -0.3995 -0.4950 17245TIP3 H116840 4.598 3.107 14.206 0.5868 -0.0764 0.7479 17245TIP3 H216841 4.541 2.966 14.209 0.8132 -0.2228 -0.7798 17246TIP3 OH216842 6.252 0.105 4.381 -0.4826 -0.7316 0.5623 17246TIP3 H116843 6.304 0.026 4.367 0.3661 0.1727 -1.9613 17246TIP3 H216844 6.317 0.176 4.385 -1.3799 0.3551 -2.0557 17247TIP3 OH216845 6.859 0.725 10.309 -0.1974 0.4492 0.1350 17247TIP3 H116846 6.929 0.682 10.259 -0.3360 0.1340 0.2107 17247TIP3 H216847 6.789 0.660 10.313 0.5139 -0.2529 2.3195 17248TIP3 OH216848 7.758 10.270 2.892 -0.7235 -0.2484 0.3140 17248TIP3 H116849 7.674 10.279 2.937 -0.6533 -0.4678 0.4901 17248TIP3 H216850 7.823 10.275 2.961 -0.6378 -1.0807 0.3087 17249TIP3 OH216851 6.105 8.336 2.413 -0.3452 0.3742 -0.1188 17249TIP3 H116852 6.029 8.352 2.357 -0.3425 -0.6257 -0.4162 17249TIP3 H216853 6.122 8.421 2.454 -1.2990 0.7388 -0.4468 17250TIP3 OH216854 4.982 8.247 3.693 0.0975 -0.1929 -0.3023 17250TIP3 H116855 5.051 8.248 3.759 -0.2097 -2.7003 0.1304 17250TIP3 H216856 4.900 8.248 3.743 -0.1404 -1.2062 -0.6483 17251TIP3 OH216857 8.613 8.480 10.523 -0.4141 -0.1501 0.1902 17251TIP3 H116858 8.668 8.545 10.478 -1.2079 -0.2742 -1.0074 17251TIP3 H216859 8.656 8.467 10.608 1.0458 0.2293 -0.4526 17252TIP3 OH216860 6.848 2.031 13.792 0.4081 0.0365 -0.1961 17252TIP3 H116861 6.927 2.035 13.846 0.2317 0.9625 0.0067 17252TIP3 H216862 6.858 1.950 13.741 2.4997 1.1341 -1.7018 17253TIP3 OH216863 1.680 2.382 1.728 0.2850 0.4626 0.4148 17253TIP3 H116864 1.633 2.299 1.715 1.7040 -0.6210 1.7599 17253TIP3 H216865 1.619 2.449 1.697 -0.7907 -1.0922 -0.9927 17254TIP3 OH216866 3.467 6.869 10.696 0.0651 -0.5053 -0.3384 17254TIP3 H116867 3.406 6.796 10.708 0.5810 -0.6495 1.6813 17254TIP3 H216868 3.410 6.943 10.674 -0.6283 -1.1032 -0.6123 17255TIP3 OH216869 6.417 0.177 10.401 0.0400 -0.8686 0.2725 17255TIP3 H116870 6.504 0.189 10.361 -0.4566 0.8364 -0.3879 17255TIP3 H216871 6.356 0.197 10.330 -0.8934 -1.3084 0.9400 17256TIP3 OH216872 11.236 5.697 9.815 -0.3294 0.7749 -0.2780 17256TIP3 H116873 11.283 5.636 9.758 -0.9143 0.0492 0.0030 17256TIP3 H216874 11.247 5.782 9.774 -1.6914 0.1228 -2.0881 17257TIP3 OH216875 2.812 2.050 0.274 -0.2592 -0.0893 -0.0353 17257TIP3 H116876 2.906 2.059 0.289 -0.3691 0.0415 0.6106 17257TIP3 H216877 2.771 2.085 0.353 -0.8105 -2.3911 0.7800 17258TIP3 OH216878 0.272 2.082 14.141 -0.1469 -0.4353 -0.1464 17258TIP3 H116879 0.304 2.105 14.229 0.9857 0.5954 -0.7975 17258TIP3 H216880 0.179 2.061 14.154 -0.7680 2.4658 0.9064 17259TIP3 OH216881 11.071 4.539 0.176 -0.4068 -0.1228 0.2787 17259TIP3 H116882 11.091 4.479 0.248 -0.3351 -2.2530 -1.4096 17259TIP3 H216883 11.155 4.551 0.131 -0.6846 0.1795 -0.1629 17260TIP3 OH216884 8.811 7.304 13.268 0.2170 -0.3094 0.0960 17260TIP3 H116885 8.729 7.292 13.221 1.0418 -0.6535 -1.3394 17260TIP3 H216886 8.836 7.216 13.295 0.9189 -0.4467 -0.9427 17261TIP3 OH216887 6.626 6.606 9.901 -0.0506 -0.1630 0.3043 17261TIP3 H116888 6.574 6.583 9.825 1.1218 -0.4821 -0.4317 17261TIP3 H216889 6.698 6.659 9.866 0.0431 0.4104 1.3074 17262TIP3 OH216890 7.633 10.449 0.283 -0.5855 -0.4268 0.4353 17262TIP3 H116891 7.596 10.444 0.372 0.7730 1.6180 1.2016 17262TIP3 H216892 7.614 10.364 0.244 -2.8561 -0.7411 2.0207 17263TIP3 OH216893 3.876 3.935 13.360 0.0688 -0.2042 0.0353 17263TIP3 H116894 3.804 3.995 13.339 -0.0028 -0.2911 0.0347 17263TIP3 H216895 3.833 3.856 13.393 0.1494 -0.4146 -0.3623 17264TIP3 OH216896 3.670 1.019 8.915 0.4263 -0.6229 -0.1724 17264TIP3 H116897 3.589 1.024 8.863 0.6554 0.2556 -0.4658 17264TIP3 H216898 3.693 0.926 8.914 -0.7858 -0.9517 0.2351 17265TIP3 OH216899 2.271 4.622 11.792 -0.5414 -0.1645 0.1038 17265TIP3 H116900 2.366 4.630 11.795 -0.6144 0.7630 0.3582 17265TIP3 H216901 2.244 4.681 11.722 -0.9198 -0.5495 -0.0812 17266TIP3 OH216902 7.171 11.211 12.644 0.4237 0.3371 0.3837 17266TIP3 H116903 7.117 11.134 12.663 -1.5513 0.4153 -3.8486 17266TIP3 H216904 7.248 11.176 12.600 0.1456 0.6601 -0.3775 17267TIP3 OH216905 11.354 7.954 0.730 -0.0394 -0.2114 0.5388 17267TIP3 H116906 11.425 7.902 0.768 0.7851 -1.5209 -2.4723 17267TIP3 H216907 11.394 8.038 0.710 1.0746 -1.2212 -1.9294 17268TIP3 OH216908 8.995 5.158 10.437 -0.3406 0.1816 -0.0964 17268TIP3 H116909 9.091 5.161 10.436 -0.1873 -2.2352 0.1475 17268TIP3 H216910 8.972 5.170 10.529 -0.2795 0.6529 -0.1391 17269TIP3 OH216911 5.507 10.578 3.687 -0.5186 0.1066 0.5006 17269TIP3 H116912 5.451 10.606 3.760 -3.7560 0.5980 -1.9447 17269TIP3 H216913 5.549 10.659 3.657 -0.9249 0.2969 0.4411 17270TIP3 OH216914 9.711 2.401 8.874 0.3112 0.0426 -0.5683 17270TIP3 H116915 9.759 2.418 8.793 0.4700 2.4996 -0.0196 17270TIP3 H216916 9.778 2.395 8.942 0.2983 -3.2594 -0.6654 17271TIP3 OH216917 8.575 4.827 4.806 0.0889 0.0176 -0.3340 17271TIP3 H116918 8.618 4.774 4.739 0.3136 -1.5414 0.9875 17271TIP3 H216919 8.639 4.834 4.877 -1.5940 -2.1614 1.5742 17272TIP3 OH216920 11.414 1.288 5.455 -0.2607 0.3248 -0.0522 17272TIP3 H116921 11.410 1.196 5.481 0.1027 0.9521 2.5396 17272TIP3 H216922 11.486 1.292 5.392 -2.3253 -1.6044 -2.7514 17273TIP3 OH216923 10.335 10.882 11.386 0.1498 0.4747 -0.2937 17273TIP3 H116924 10.302 10.792 11.387 -0.0959 0.5408 -1.5380 17273TIP3 H216925 10.259 10.936 11.365 0.6675 0.7784 -1.5001 17274TIP3 OH216926 5.613 9.297 13.575 0.3897 0.3972 0.2384 17274TIP3 H116927 5.534 9.351 13.574 0.6966 0.8818 -1.7563 17274TIP3 H216928 5.681 9.352 13.536 1.5066 -0.3225 1.1094 17275TIP3 OH216929 7.805 3.740 2.976 -0.1819 0.2674 -0.8230 17275TIP3 H116930 7.721 3.786 2.978 -0.6976 -0.5839 -1.7026 17275TIP3 H216931 7.834 3.740 3.067 -0.5247 1.6427 -0.6906 17276TIP3 OH216932 6.899 8.356 12.805 0.1222 -0.0251 0.3792 17276TIP3 H116933 6.916 8.296 12.878 -1.4382 -1.1299 -0.1125 17276TIP3 H216934 6.884 8.441 12.847 2.2246 0.0470 1.0972 17277TIP3 OH216935 2.561 0.002 9.434 0.2442 -0.1957 -0.4493 17277TIP3 H116936 2.648 12.227 9.417 -0.0515 -0.4138 -1.5845 17277TIP3 H216937 2.502 12.208 9.381 -0.8209 -1.2147 1.6954 17278TIP3 OH216938 7.257 3.007 3.457 -0.4044 -0.1576 0.9560 17278TIP3 H116939 7.193 3.078 3.460 -1.4599 -1.0356 0.3079 17278TIP3 H216940 7.337 3.047 3.424 -1.2519 0.5623 -0.3067 17279TIP3 OH216941 11.599 8.876 4.169 0.8621 -0.3226 -0.1213 17279TIP3 H116942 11.667 8.870 4.236 3.2340 3.0597 -1.9416 17279TIP3 H216943 11.525 8.917 4.214 1.4237 -0.5257 1.0226 17280TIP3 OH216944 4.438 7.184 10.014 -0.5092 0.5637 0.3447 17280TIP3 H116945 4.498 7.158 10.083 -0.5429 -0.5722 -0.0351 17280TIP3 H216946 4.439 7.279 10.016 -0.4613 0.5511 1.8635 17281TIP3 OH216947 9.903 10.283 0.275 -0.3325 0.2481 -0.2716 17281TIP3 H116948 9.977 10.305 0.332 0.0744 1.2415 -1.1550 17281TIP3 H216949 9.870 10.199 0.309 1.4686 -0.4357 -0.1373 17282TIP3 OH216950 6.652 7.679 9.197 0.5336 -0.2605 0.8519 17282TIP3 H116951 6.653 7.627 9.116 1.6769 0.6900 0.2205 17282TIP3 H216952 6.572 7.732 9.190 0.6018 -0.2191 0.3784 17283TIP3 OH216953 2.261 3.856 11.083 0.1091 -0.6587 0.9194 17283TIP3 H116954 2.236 3.839 11.174 1.2551 -0.5407 1.2808 17283TIP3 H216955 2.328 3.925 11.089 -0.3070 -0.1519 -0.0706 17284TIP3 OH216956 4.254 0.034 1.774 -0.0073 -0.1703 0.4537 17284TIP3 H116957 4.185 0.054 1.837 0.0289 -0.2625 0.5227 17284TIP3 H216958 4.278 0.119 1.737 2.4219 0.4167 3.0673 17285TIP3 OH216959 6.101 8.917 9.382 -0.2636 -0.1774 0.1114 17285TIP3 H116960 6.192 8.918 9.412 0.3344 2.7532 -1.4160 17285TIP3 H216961 6.103 8.870 9.300 0.0263 0.4083 -0.2253 17286TIP3 OH216962 6.619 1.040 2.522 0.6554 0.0705 -0.0154 17286TIP3 H116963 6.687 1.004 2.465 1.4202 0.9942 0.2862 17286TIP3 H216964 6.550 0.973 2.521 2.1211 -1.5414 0.7451 17287TIP3 OH216965 5.156 1.329 4.080 -0.0713 0.0463 -0.4853 17287TIP3 H116966 5.173 1.331 4.174 0.7062 1.8107 -0.6198 17287TIP3 H216967 5.092 1.260 4.068 -0.1095 -0.2709 1.3278 17288TIP3 OH216968 0.046 4.726 11.433 -0.2085 -0.5702 0.5944 17288TIP3 H116969 0.038 4.726 11.529 0.1004 -2.8841 0.6838 17288TIP3 H216970 12.224 4.760 11.402 -0.4707 -0.1840 1.6727 17289TIP3 OH216971 0.144 0.996 3.051 -0.3771 -0.1585 0.2005 17289TIP3 H116972 0.072 0.995 2.987 -0.5690 0.8301 0.3807 17289TIP3 H216973 0.223 0.999 2.997 -0.2637 -3.6142 -0.0807 17290TIP3 OH216974 7.544 7.761 11.895 0.0761 0.4187 0.0906 17290TIP3 H116975 7.457 7.799 11.901 0.3457 1.5467 -2.1692 17290TIP3 H216976 7.529 7.668 11.876 -0.6319 0.5806 -0.1562 17291TIP3 OH216977 8.594 7.574 13.019 0.7414 -0.0330 0.7950 17291TIP3 H116978 8.658 7.504 13.004 0.0895 -0.2623 -1.2568 17291TIP3 H216979 8.592 7.622 12.936 0.7001 2.0488 1.9600 17292TIP3 OH216980 3.341 1.348 10.084 -0.2058 0.2156 -0.5159 17292TIP3 H116981 3.309 1.337 9.995 -0.6295 0.2408 -0.3712 17292TIP3 H216982 3.392 1.269 10.101 0.1491 0.3628 -0.8943 17293TIP3 OH216983 10.017 3.033 0.235 -1.0299 -0.2211 -0.4638 17293TIP3 H116984 10.019 2.938 0.236 1.2229 -0.2421 -1.0822 17293TIP3 H216985 9.986 3.056 0.147 -1.7968 -0.3762 -0.2343 17294TIP3 OH216986 9.485 0.470 8.660 0.2407 -0.9183 0.2159 17294TIP3 H116987 9.410 0.421 8.694 0.1092 -0.1141 1.1560 17294TIP3 H216988 9.455 0.561 8.660 0.6431 -0.7722 -1.0433 17295TIP3 OH216989 2.309 10.826 10.833 -0.0148 -0.0047 0.7480 17295TIP3 H116990 2.225 10.798 10.795 -0.3047 0.3130 1.1471 17295TIP3 H216991 2.348 10.882 10.766 -0.1350 -0.1330 0.5698 17296TIP3 OH216992 10.404 10.448 9.385 0.2071 -0.5397 -0.0258 17296TIP3 H116993 10.367 10.407 9.306 -0.2218 1.1968 -0.7789 17296TIP3 H216994 10.496 10.463 9.363 0.2958 -0.8349 0.1420 17297TIP3 OH216995 0.444 0.523 10.935 0.6307 0.4454 -0.5580 17297TIP3 H116996 0.456 0.585 10.862 -0.1734 0.4955 -0.6487 17297TIP3 H216997 0.492 0.445 10.907 0.7402 0.6352 -0.9213 17298TIP3 OH216998 1.108 5.529 10.907 0.4117 0.7574 -0.2598 17298TIP3 H116999 1.135 5.518 10.815 -0.1946 -0.5116 -0.3108 17298TIP3 H217000 1.056 5.450 10.926 0.0332 1.2898 0.9982 17299TIP3 OH217001 5.188 0.883 9.614 0.3520 -0.4474 0.2873 17299TIP3 H117002 5.230 0.815 9.561 -0.3161 0.6124 -1.6781 17299TIP3 H217003 5.095 0.875 9.593 0.1853 0.6256 0.5900 17300TIP3 OH217004 7.944 0.895 11.203 -0.6933 0.1447 0.3638 17300TIP3 H117005 7.853 0.895 11.174 0.4365 1.0171 -3.9911 17300TIP3 H217006 7.980 0.977 11.168 2.2330 -1.1448 0.0427 17301TIP3 OH217007 11.736 7.495 4.886 -0.4913 0.6623 0.0976 17301TIP3 H117008 11.691 7.517 4.967 -1.3420 -0.8683 0.0788 17301TIP3 H217009 11.757 7.580 4.847 0.3248 1.4533 2.0945 17302TIP3 OH217010 1.424 4.223 10.881 -0.0138 0.0833 -0.1216 17302TIP3 H117011 1.490 4.169 10.925 0.1290 0.4160 0.0773 17302TIP3 H217012 1.401 4.173 10.803 -0.1847 -0.4611 0.2697 17303TIP3 OH217013 8.950 6.366 11.976 0.1697 0.0206 0.2228 17303TIP3 H117014 9.017 6.408 11.922 0.7819 -0.8495 0.2796 17303TIP3 H217015 8.875 6.354 11.918 1.0394 -1.4702 -0.6407 17304TIP3 OH217016 1.285 2.845 2.804 -0.1587 -0.2296 -0.3180 17304TIP3 H117017 1.208 2.850 2.860 0.2368 0.0381 0.2127 17304TIP3 H217018 1.263 2.779 2.739 -1.0087 0.1729 -0.4492 17305TIP3 OH217019 10.082 8.164 3.796 0.1059 -0.2704 0.0694 17305TIP3 H117020 10.074 8.079 3.839 0.1000 -0.2964 0.0176 17305TIP3 H217021 10.155 8.153 3.735 0.6475 0.0166 0.6611 17306TIP3 OH217022 10.510 3.720 12.626 0.3452 0.2211 0.0560 17306TIP3 H117023 10.448 3.731 12.699 -1.0082 -1.8647 -0.7060 17306TIP3 H217024 10.596 3.737 12.665 -0.5196 1.3895 1.5775 17307TIP3 OH217025 9.126 0.393 11.304 0.2489 -0.2157 0.1112 17307TIP3 H117026 9.120 0.410 11.210 1.7534 1.6058 0.2921 17307TIP3 H217027 9.046 0.346 11.325 -0.5733 0.1899 -1.9036 17308TIP3 OH217028 10.682 10.260 4.159 -0.3474 0.3136 -0.1249 17308TIP3 H117029 10.627 10.307 4.222 -0.3787 1.8625 -1.2419 17308TIP3 H217030 10.619 10.213 4.103 -0.2809 -2.0311 1.6359 17309TIP3 OH217031 11.391 9.449 12.362 0.1123 0.1312 0.8476 17309TIP3 H117032 11.321 9.435 12.298 -2.2739 1.7691 2.8833 17309TIP3 H217033 11.460 9.494 12.313 0.2077 -2.2534 -1.4341 17310TIP3 OH217034 4.575 10.876 2.987 -0.7909 -0.4727 -0.0888 17310TIP3 H117035 4.633 10.921 3.048 -2.2977 -0.5925 1.5423 17310TIP3 H217036 4.506 10.940 2.968 0.1783 -0.0820 -2.5438 17311TIP3 OH217037 4.061 7.517 13.989 -0.5839 -0.5641 -0.1656 17311TIP3 H117038 4.105 7.445 14.035 -0.3569 0.5501 1.4388 17311TIP3 H217039 3.986 7.476 13.946 1.3715 -2.3305 -2.1047 17312TIP3 OH217040 3.313 1.309 3.616 0.3391 0.4102 -0.4549 17312TIP3 H117041 3.321 1.355 3.699 -0.7914 2.2679 -1.3044 17312TIP3 H217042 3.232 1.258 3.625 -1.4630 2.9068 -1.3464 17313TIP3 OH217043 10.099 9.510 2.373 0.1228 0.2685 -0.1768 17313TIP3 H117044 10.111 9.566 2.297 -0.4655 1.9889 0.9264 17313TIP3 H217045 10.168 9.536 2.434 -1.1856 1.0356 1.0303 17314TIP3 OH217046 7.854 8.566 9.060 0.1301 0.4742 0.1665 17314TIP3 H117047 7.822 8.579 8.971 -1.4054 -4.4297 -0.2568 17314TIP3 H217048 7.784 8.600 9.116 -0.6506 0.0927 -0.5650 17315TIP3 OH217049 11.405 3.383 2.148 0.2993 -0.6406 -0.0462 17315TIP3 H117050 11.401 3.352 2.239 1.2939 -1.3124 -0.2153 17315TIP3 H217051 11.499 3.388 2.129 0.1488 1.0878 -0.5165 17316TIP3 OH217052 4.179 0.947 9.325 -0.6221 -0.0153 -0.0108 17316TIP3 H117053 4.214 0.897 9.251 0.1378 1.6428 -0.8368 17316TIP3 H217054 4.144 1.027 9.285 -1.8757 0.1017 1.2417 17317TIP3 OH217055 8.241 9.018 4.807 0.0839 -0.5793 0.4075 17317TIP3 H117056 8.150 9.023 4.778 0.1995 -0.6691 0.0305 17317TIP3 H217057 8.263 9.108 4.831 0.7537 -0.0034 -2.1267 17318TIP3 OH217058 5.460 0.034 3.462 -0.4984 0.0853 0.8468 17318TIP3 H117059 5.484 0.107 3.404 1.6355 -1.8513 -0.8808 17318TIP3 H217060 5.526 0.037 3.532 0.6187 -1.0622 -0.1039 17319TIP3 OH217061 1.709 10.538 13.929 0.5227 -0.0504 -0.0354 17319TIP3 H117062 1.696 10.574 13.842 0.1114 0.1380 0.1005 17319TIP3 H217063 1.737 10.448 13.914 1.2520 0.2255 -0.3732 17320TIP3 OH217064 6.659 1.571 3.442 -0.4755 0.3080 -0.6651 17320TIP3 H117065 6.615 1.656 3.447 -2.8130 -0.9021 0.2830 17320TIP3 H217066 6.730 1.586 3.379 -0.4992 3.0723 -0.1674 17321TIP3 OH217067 8.986 9.162 9.558 0.0126 -0.6267 -0.3572 17321TIP3 H117068 8.995 9.068 9.575 0.5225 -0.3671 0.9031 17321TIP3 H217069 9.075 9.192 9.542 -0.0468 -0.2031 0.1051 17322TIP3 OH217070 8.217 1.611 12.894 0.1921 -0.7216 -0.1320 17322TIP3 H117071 8.298 1.662 12.894 1.0006 -1.9431 0.5192 17322TIP3 H217072 8.246 1.520 12.894 -1.1993 -1.2024 -0.5911 17323TIP3 OH217073 8.180 7.889 3.478 0.9617 0.1504 -0.1133 17323TIP3 H117074 8.238 7.953 3.518 -1.7545 2.4917 0.4270 17323TIP3 H217075 8.166 7.921 3.389 0.2982 -0.1870 -0.1386 17324TIP3 OH217076 2.517 11.759 10.666 0.2799 -0.4947 0.2611 17324TIP3 H117077 2.502 11.851 10.686 -2.2839 -1.1360 1.7927 17324TIP3 H217078 2.596 11.736 10.716 0.6476 0.7156 0.2764 17325TIP3 OH217079 6.444 3.020 0.468 -0.1361 -0.2184 0.5045 17325TIP3 H117080 6.419 3.049 0.556 -1.1793 -0.1777 0.2018 17325TIP3 H217081 6.530 3.060 0.454 0.9276 -1.7281 2.2284 17326TIP3 OH217082 12.003 4.087 5.197 0.6626 0.0137 -0.2086 17326TIP3 H117083 11.973 4.100 5.287 -0.1651 1.7214 -0.6793 17326TIP3 H217084 12.094 4.114 5.198 0.5826 0.2766 0.0707 17327TIP3 OH217085 8.446 5.106 10.614 -0.8706 0.0279 0.4962 17327TIP3 H117086 8.353 5.088 10.599 -1.1450 1.3683 0.4484 17327TIP3 H217087 8.447 5.169 10.686 0.0233 -0.1643 0.6672 17328TIP3 OH217088 2.261 6.424 14.198 0.1855 -0.6498 0.3535 17328TIP3 H117089 2.211 6.354 14.155 -0.7101 -0.6723 1.4007 17328TIP3 H217090 2.330 6.378 0.012 -0.6864 -0.8915 1.4282 17329TIP3 OH217091 2.988 0.348 4.678 -0.2183 -0.1684 -0.8206 17329TIP3 H117092 3.051 0.414 4.650 0.1848 -0.9489 -1.8411 17329TIP3 H217093 2.927 0.395 4.735 -0.4051 1.2507 -2.1267 17330TIP3 OH217094 4.481 0.370 12.011 0.1615 -0.0307 -0.1524 17330TIP3 H117095 4.393 0.359 11.976 -0.9881 -1.1070 2.7824 17330TIP3 H217096 4.509 0.281 12.034 1.4889 0.4461 0.1744 17331TIP3 OH217097 12.193 0.108 1.564 -0.2207 0.3197 0.2111 17331TIP3 H117098 12.180 0.167 1.638 -1.0493 1.5888 -0.9102 17331TIP3 H217099 12.224 0.027 1.604 0.9210 1.4696 1.8050 17332TIP3 OH217100 5.915 8.115 0.610 -0.1387 -0.3243 0.1810 17332TIP3 H117101 5.872 8.047 0.558 1.0471 -0.2229 -0.9992 17332TIP3 H217102 5.936 8.072 0.692 0.5441 -1.4135 -0.5319 17333TIP3 OH217103 4.721 11.913 4.222 0.5621 -0.2307 0.1305 17333TIP3 H117104 4.742 11.998 4.183 -1.0007 0.7381 1.2820 17333TIP3 H217105 4.731 11.851 4.150 -1.8943 1.4368 -1.8282 17334TIP3 OH217106 0.293 3.473 1.975 -0.7471 -0.0129 -0.1786 17334TIP3 H117107 0.289 3.379 1.958 -1.1616 0.0115 -0.2281 17334TIP3 H217108 0.351 3.482 2.051 -2.8487 -0.5428 1.5787 17335TIP3 OH217109 10.430 5.131 1.557 0.0407 0.3245 0.7603 17335TIP3 H117110 10.444 5.188 1.633 -0.9189 1.0832 0.3883 17335TIP3 H217111 10.358 5.074 1.582 -0.6239 0.9191 0.2600 17336TIP3 OH217112 0.830 1.545 10.922 0.3817 -0.3777 -0.5858 17336TIP3 H117113 0.917 1.565 10.889 -0.9189 1.6527 -3.1176 17336TIP3 H217114 0.806 1.464 10.878 0.6823 -0.5492 -0.4407 17337TIP3 OH217115 9.951 6.395 11.490 -0.9914 0.1027 -0.1796 17337TIP3 H117116 9.888 6.459 11.525 -0.6504 0.4895 -0.2565 17337TIP3 H217117 9.999 6.444 11.424 -1.0932 -0.3983 -0.6246 17338TIP3 OH217118 1.623 0.459 12.209 -0.1699 0.5936 -0.5485 17338TIP3 H117119 1.560 0.402 12.165 0.6933 1.0809 -2.5240 17338TIP3 H217120 1.667 0.403 12.273 -0.1405 -0.6704 -1.6509 17339TIP3 OH217121 2.211 2.820 12.361 0.6538 -0.3149 0.3754 17339TIP3 H117122 2.297 2.836 12.399 -0.4868 0.0403 3.0358 17339TIP3 H217123 2.218 2.732 12.323 2.1897 -0.2844 0.5230 17340TIP3 OH217124 8.663 8.589 4.277 0.2002 -0.1629 -0.3382 17340TIP3 H117125 8.615 8.601 4.195 -0.5960 1.6894 0.3296 17340TIP3 H217126 8.644 8.668 4.327 2.2137 -0.3630 0.8676 17341TIP3 OH217127 10.156 1.826 8.976 -0.5869 0.1281 -0.6276 17341TIP3 H117128 10.194 1.779 9.050 -1.9682 1.9870 1.3862 17341TIP3 H217129 10.116 1.758 8.922 -1.4400 -1.1693 1.4993 17342TIP3 OH217130 7.106 1.195 13.135 -0.0569 -0.0359 0.1377 17342TIP3 H117131 7.153 1.236 13.063 1.1916 1.7401 1.8665 17342TIP3 H217132 7.089 1.267 13.197 -0.5234 -1.5808 1.8961 17343TIP3 OH217133 7.535 0.436 12.137 0.0073 -0.5140 -0.2432 17343TIP3 H117134 7.544 0.407 12.228 0.1112 -1.6053 -0.5880 17343TIP3 H217135 7.448 0.475 12.133 1.2390 2.7642 1.1436 17344TIP3 OH217136 9.969 4.238 13.872 -0.2237 0.6604 0.2505 17344TIP3 H117137 10.012 4.211 13.954 -1.7203 -1.5287 0.3911 17344TIP3 H217138 10.037 4.230 13.806 0.1030 -1.0172 0.7422 17345TIP3 OH217139 9.885 11.480 0.640 0.0016 -0.3461 0.3824 17345TIP3 H117140 9.845 11.417 0.581 0.2025 0.1171 -0.2665 17345TIP3 H217141 9.866 11.448 0.728 3.3307 -3.4543 0.2164 17346TIP3 OH217142 10.981 4.433 12.208 -0.0665 0.1258 -0.0560 17346TIP3 H117143 11.060 4.488 12.208 0.5180 -0.5654 2.5450 17346TIP3 H217144 10.966 4.413 12.300 -3.2076 0.0293 -0.4869 17347TIP3 OH217145 11.851 10.483 8.754 0.1186 -0.3299 0.6005 17347TIP3 H117146 11.772 10.495 8.807 -0.1939 0.1952 0.0260 17347TIP3 H217147 11.912 10.550 8.786 -0.6206 1.0292 -0.7107 17348TIP3 OH217148 3.527 9.542 10.044 -0.7463 -0.1728 0.0531 17348TIP3 H117149 3.549 9.599 10.118 1.1428 0.8961 -1.2535 17348TIP3 H217150 3.431 9.540 10.044 -0.8759 2.3895 0.6302 17349TIP3 OH217151 3.318 3.171 13.861 0.5477 -0.6322 0.4553 17349TIP3 H117152 3.356 3.252 13.895 0.4362 0.0095 -0.8875 17349TIP3 H217153 3.257 3.142 13.930 -1.8176 2.1378 -0.3035 17350TIP3 OH217154 10.207 3.402 5.505 0.0393 -0.1535 -0.0074 17350TIP3 H117155 10.253 3.481 5.477 1.1497 -1.2545 -1.3943 17350TIP3 H217156 10.254 3.373 5.583 0.1170 0.1142 0.0464 17351TIP3 OH217157 7.230 1.448 3.711 -0.2108 -0.8498 0.1210 17351TIP3 H117158 7.178 1.392 3.654 0.5371 -0.5117 -0.9088 17351TIP3 H217159 7.180 1.530 3.716 -1.0776 -1.4117 1.2662 17352TIP3 OH217160 1.973 1.782 12.023 -0.3201 -0.1950 -0.3551 17352TIP3 H117161 1.907 1.848 12.047 0.3588 0.2776 0.2282 17352TIP3 H217162 1.960 1.712 12.086 0.7911 0.6066 0.8134 17353TIP3 OH217163 3.727 5.262 2.169 -0.7962 0.6014 0.1037 17353TIP3 H117164 3.700 5.201 2.238 -0.5735 -1.0940 -1.2255 17353TIP3 H217165 3.647 5.309 2.146 -1.4193 -0.5214 -0.1096 17354TIP3 OH217166 7.942 9.410 11.043 0.4346 0.2895 -0.6578 17354TIP3 H117167 7.962 9.501 11.021 0.9243 0.4278 0.3270 17354TIP3 H217168 7.972 9.360 10.967 2.7867 0.6747 -0.0679 17355TIP3 OH217169 10.108 5.195 12.268 -0.1897 -0.7256 -0.2345 17355TIP3 H117170 10.146 5.234 12.347 -0.5930 -0.1950 -0.2976 17355TIP3 H217171 10.174 5.133 12.237 0.1280 -0.6599 0.3068 17356TIP3 OH217172 1.366 8.775 1.708 0.3028 0.4174 -0.5906 17356TIP3 H117173 1.457 8.746 1.717 1.0311 2.3487 -1.2945 17356TIP3 H217174 1.326 8.754 1.792 1.2917 -0.7142 -0.3650 17357TIP3 OH217175 5.507 8.571 4.966 0.1111 0.1238 -0.3000 17357TIP3 H117176 5.448 8.518 5.020 -0.1302 -0.5221 -1.1575 17357TIP3 H217177 5.578 8.595 5.024 -0.1959 -0.4553 0.3333 17358TIP3 OH217178 10.712 0.137 5.380 0.8103 -0.0221 -0.3756 17358TIP3 H117179 10.672 0.223 5.368 -2.8689 -1.3368 1.1329 17358TIP3 H217180 10.784 0.152 5.442 0.5915 2.0040 -0.5548 17359TIP3 OH217181 3.688 10.137 9.677 -0.2166 -0.5500 -0.4317 17359TIP3 H117182 3.619 10.197 9.705 0.7481 -0.1617 1.2591 17359TIP3 H217183 3.767 10.191 9.674 0.4813 -1.5111 0.1337 17360TIP3 OH217184 3.313 7.170 5.259 0.1620 0.4705 0.1161 17360TIP3 H117185 3.363 7.138 5.335 0.5984 -0.8956 -0.7177 17360TIP3 H217186 3.222 7.149 5.279 0.2916 -0.0194 0.2015 17361TIP3 OH217187 5.270 1.052 10.995 -0.0030 -0.4771 -0.3012 17361TIP3 H117188 5.358 1.036 11.029 -0.5315 0.3591 1.5987 17361TIP3 H217189 5.212 1.035 11.070 -1.1174 3.0933 -0.1659 17362TIP3 OH217190 4.429 7.550 2.313 0.0078 0.0627 0.3836 17362TIP3 H117191 4.344 7.547 2.268 0.9026 -1.5899 -1.3221 17362TIP3 H217192 4.494 7.540 2.243 1.7246 2.6257 1.4758 17363TIP3 OH217193 11.900 11.474 11.314 0.2621 -0.1787 -0.1327 17363TIP3 H117194 11.824 11.493 11.258 -0.3668 -0.1396 0.7135 17363TIP3 H217195 11.862 11.458 11.400 1.2604 0.2852 0.4064 17364TIP3 OH217196 0.139 8.068 2.547 -0.2669 -0.3191 -0.4869 17364TIP3 H117197 0.207 8.134 2.547 1.9430 -2.4456 -0.9146 17364TIP3 H217198 0.148 8.024 2.632 -0.6444 -1.0627 -0.8212 17365TIP3 OH217199 1.925 4.272 13.933 -0.3314 0.0339 0.0345 17365TIP3 H117200 1.843 4.226 13.948 -0.1847 0.0012 0.8005 17365TIP3 H217201 1.948 4.251 13.842 -1.2747 0.2302 -0.2640 17366TIP3 OH217202 4.649 5.174 12.917 0.2371 -0.4547 0.3802 17366TIP3 H117203 4.720 5.215 12.966 -1.0442 1.7382 0.5502 17366TIP3 H217204 4.597 5.129 12.985 1.8006 -2.7836 0.1579 17367TIP3 OH217205 6.546 12.054 10.551 -0.5501 -1.2168 0.1288 17367TIP3 H117206 6.502 12.136 10.576 -1.3160 -1.8096 0.7955 17367TIP3 H217207 6.589 12.024 10.631 1.0737 -0.6752 -0.5061 17368TIP3 OH217208 5.312 0.791 5.474 -0.1582 -0.0006 -0.6431 17368TIP3 H117209 5.362 0.808 5.553 0.4313 0.9254 -1.1933 17368TIP3 H217210 5.304 0.696 5.469 2.8199 -0.3005 -1.2903 17369TIP3 OH217211 9.285 4.191 1.112 1.2693 -0.1495 -0.0725 17369TIP3 H117212 9.376 4.196 1.086 0.8256 1.8272 -1.4028 17369TIP3 H217213 9.248 4.121 1.058 2.0359 -1.1771 0.7051 17370TIP3 OH217214 7.503 1.427 10.615 -0.3583 0.2901 0.0801 17370TIP3 H117215 7.448 1.349 10.600 -1.1976 1.1305 -1.5284 17370TIP3 H217216 7.487 1.482 10.538 2.6337 0.6614 -0.3840 17371TIP3 OH217217 5.879 6.291 2.551 -0.5269 0.3191 -0.5143 17371TIP3 H117218 5.928 6.357 2.503 -0.1472 -0.7090 -1.5836 17371TIP3 H217219 5.893 6.313 2.643 1.5191 0.3843 -0.7871 17372TIP3 OH217220 1.336 7.523 11.609 -0.8368 0.0080 0.7555 17372TIP3 H117221 1.349 7.577 11.531 0.5631 0.8653 1.5286 17372TIP3 H217222 1.278 7.575 11.665 0.9634 1.0519 1.7432 17373TIP3 OH217223 1.082 3.268 13.221 -0.2190 0.8679 0.2245 17373TIP3 H117224 1.168 3.307 13.205 0.6647 -1.1515 -0.2713 17373TIP3 H217225 1.066 3.283 13.314 -0.1849 2.8187 -0.0425 17374TIP3 OH217226 2.374 4.501 11.284 -0.5261 0.2093 -0.1980 17374TIP3 H117227 2.408 4.496 11.373 -1.0872 -1.3736 -0.0316 17374TIP3 H217228 2.284 4.467 11.291 0.3805 -2.9139 -1.7952 17375TIP3 OH217229 0.936 4.371 2.733 0.8817 -0.8004 0.0028 17375TIP3 H117230 1.006 4.428 2.701 0.8045 -0.0631 1.1054 17375TIP3 H217231 0.923 4.397 2.824 -0.9674 -0.7791 -0.2288 17376TIP3 OH217232 10.923 6.966 1.891 0.0013 0.1316 -0.0530 17376TIP3 H117233 10.974 6.892 1.923 -0.8128 -0.2064 0.4983 17376TIP3 H217234 10.954 7.040 1.942 -0.1281 -0.0937 0.3609 17377TIP3 OH217235 0.824 2.494 4.356 -0.2976 -0.1645 0.3181 17377TIP3 H117236 0.911 2.459 4.334 -0.7215 -0.5379 -0.8625 17377TIP3 H217237 0.798 2.446 4.434 -0.5334 -1.9859 -0.8237 17378TIP3 OH217238 2.748 2.762 13.050 -0.0689 0.4723 -0.0058 17378TIP3 H117239 2.784 2.749 12.963 -0.3222 -0.0677 -0.0312 17378TIP3 H217240 2.744 2.857 13.060 0.5082 0.5356 -0.3513 17379TIP3 OH217241 0.727 12.235 13.482 0.0368 -0.0644 -0.1597 17379TIP3 H117242 0.743 12.141 13.473 1.7852 0.2264 -0.4981 17379TIP3 H217243 0.638 12.241 13.515 1.2561 -2.0606 4.3515 17380TIP3 OH217244 7.295 2.584 9.873 -0.5848 0.2831 0.0118 17380TIP3 H117245 7.281 2.527 9.948 -3.5364 1.5231 0.5375 17380TIP3 H217246 7.387 2.570 9.849 -0.6467 -3.2193 1.2423 17381TIP3 OH217247 5.835 0.828 9.492 0.8144 -0.2607 -1.0766 17381TIP3 H117248 5.837 0.849 9.585 -0.8672 -3.3087 -0.1998 17381TIP3 H217249 5.743 0.826 9.469 0.9397 -3.0303 -1.7809 17382TIP3 OH217250 4.007 7.785 8.807 -0.3766 -0.2644 -0.1866 17382TIP3 H117251 3.914 7.792 8.828 -0.3043 -1.0317 0.4470 17382TIP3 H217252 4.022 7.690 8.800 0.4675 -0.1684 0.2428 17383TIP3 OH217253 10.984 9.054 10.017 0.1930 0.1897 -1.0326 17383TIP3 H117254 10.910 9.009 9.975 -0.1416 -1.9228 1.5396 17383TIP3 H217255 10.951 9.142 10.035 -0.5558 0.2841 -2.7075 17384TIP3 OH217256 5.769 9.431 0.677 -0.4801 0.2826 0.0239 17384TIP3 H117257 5.809 9.458 0.759 1.4067 0.9011 -1.0277 17384TIP3 H217258 5.809 9.487 0.611 -0.2504 -1.6805 -1.6181 17385TIP3 OH217259 6.450 8.645 12.233 -0.2941 -0.3603 -0.0706 17385TIP3 H117260 6.530 8.697 12.228 0.4090 -1.4588 -0.9885 17385TIP3 H217261 6.479 8.559 12.262 -0.2259 -2.2952 -4.9039 17386TIP3 OH217262 6.074 11.381 11.775 -0.0804 0.1461 -0.1986 17386TIP3 H117263 6.118 11.297 11.766 -1.4339 -0.5590 -0.5271 17386TIP3 H217264 6.118 11.424 11.848 2.1696 0.1747 -1.4698 17387TIP3 OH217265 11.897 8.800 11.601 -0.4136 0.5365 0.2030 17387TIP3 H117266 11.950 8.861 11.551 0.0804 1.1835 1.4870 17387TIP3 H217267 11.808 8.813 11.568 -0.4290 2.4468 0.9283 17388TIP3 OH217268 2.665 1.010 5.387 -0.4103 -0.2337 -0.5357 17388TIP3 H117269 2.701 0.921 5.380 2.6083 0.8883 -0.9655 17388TIP3 H217270 2.606 1.019 5.313 0.3567 -1.4298 -1.3164 17389TIP3 OH217271 3.297 2.167 10.105 -0.7745 -0.2720 -0.1443 17389TIP3 H117272 3.299 2.075 10.077 -0.1560 -0.1080 -0.6554 17389TIP3 H217273 3.339 2.166 10.191 -0.5686 -0.4354 -0.2459 17390TIP3 OH217274 4.431 4.084 12.193 0.1682 -0.3605 -0.1075 17390TIP3 H117275 4.359 4.041 12.147 2.0179 -0.8366 -2.7955 17390TIP3 H217276 4.503 4.021 12.189 1.6953 1.3177 -0.4760 17391TIP3 OH217277 1.999 0.638 1.648 -0.0979 -0.2296 -0.2581 17391TIP3 H117278 2.024 0.675 1.732 0.0534 -0.3461 -0.2489 17391TIP3 H217279 2.009 0.543 1.660 -1.1926 -0.3265 -0.0543 17392TIP3 OH217280 0.043 5.787 0.132 0.2286 0.4148 0.4686 17392TIP3 H117281 0.123 5.787 0.079 -0.5198 0.2107 -0.7001 17392TIP3 H217282 0.026 5.879 0.150 -1.1438 0.7888 -2.2658 17393TIP3 OH217283 9.902 0.439 1.663 -0.6089 0.0718 0.8670 17393TIP3 H117284 9.818 0.455 1.619 -0.0548 -0.3825 -0.4018 17393TIP3 H217285 9.915 0.344 1.655 0.3940 0.2402 0.3540 17394TIP3 OH217286 2.088 3.388 3.668 0.1782 -0.1684 0.0546 17394TIP3 H117287 2.087 3.454 3.737 1.4002 -1.0466 0.9540 17394TIP3 H217288 2.169 3.405 3.620 -0.0639 -0.3137 -0.4133 17395TIP3 OH217289 10.442 4.028 13.281 0.0151 -0.2473 0.0280 17395TIP3 H117290 10.434 3.935 13.302 -0.6961 -0.7030 -2.0509 17395TIP3 H217291 10.358 4.066 13.305 -0.3492 -0.5225 -0.7729 17396TIP3 OH217292 0.803 8.568 11.459 -0.2922 0.3410 -0.2879 17396TIP3 H117293 0.862 8.630 11.416 -0.1329 0.2744 -0.1666 17396TIP3 H217294 0.775 8.613 11.538 -0.0936 0.2180 -0.1460 17397TIP3 OH217295 8.467 1.272 11.231 0.2006 0.3386 0.1293 17397TIP3 H117296 8.477 1.181 11.259 0.9986 0.6015 0.7442 17397TIP3 H217297 8.396 1.306 11.285 0.7489 0.4246 0.8195 17398TIP3 OH217298 11.242 5.821 9.448 0.8249 -0.4389 0.1814 17398TIP3 H117299 11.156 5.857 9.426 1.4551 -0.2682 -2.3017 17398TIP3 H217300 11.260 5.757 9.379 3.3909 0.7370 -0.3738 17399TIP3 OH217301 1.032 1.979 5.349 0.6978 0.2581 -0.7677 17399TIP3 H117302 1.072 2.042 5.289 1.1100 0.6216 -0.1279 17399TIP3 H217303 1.105 1.923 5.376 0.0226 -1.7277 -2.7708 17400TIP3 OH217304 12.159 12.079 0.754 -0.4984 -0.2771 0.3294 17400TIP3 H117305 12.104 12.146 0.713 -2.9246 -2.3601 -0.0808 17400TIP3 H217306 12.183 12.021 0.682 0.2551 -0.7301 0.9267 17401TIP3 OH217307 10.714 7.995 10.643 0.9230 -0.3721 0.1402 17401TIP3 H117308 10.657 7.928 10.607 2.0396 -0.2694 -2.0177 17401TIP3 H217309 10.708 8.067 10.580 1.6564 0.5464 1.0896 17402TIP3 OH217310 1.254 11.116 1.005 0.4182 0.4664 0.0595 17402TIP3 H117311 1.191 11.160 1.061 -1.3183 -1.1657 -0.4971 17402TIP3 H217312 1.258 11.026 1.039 2.0347 0.3781 -0.2749 17403TIP3 OH217313 11.762 3.002 9.104 -0.3639 -0.2491 -0.3253 17403TIP3 H117314 11.829 3.017 9.037 1.1386 -0.5260 1.0491 17403TIP3 H217315 11.681 2.989 9.054 0.4626 0.7085 -2.0208 17404TIP3 OH217316 3.114 2.304 2.188 -0.2187 0.5641 -0.3257 17404TIP3 H117317 3.037 2.252 2.165 -0.3382 -0.9065 2.9137 17404TIP3 H217318 3.077 2.386 2.222 -0.5943 -0.6703 2.5369 17405TIP3 OH217319 11.150 1.761 13.700 -0.1853 0.3610 -0.1331 17405TIP3 H117320 11.216 1.781 13.634 -0.5392 0.7622 -0.3684 17405TIP3 H217321 11.170 1.819 13.773 -1.9046 2.4904 -1.2573 17406TIP3 OH217322 6.971 4.443 0.247 -0.0191 0.2962 -1.1098 17406TIP3 H117323 7.053 4.422 0.292 0.6567 -0.3301 -2.5855 17406TIP3 H217324 6.906 4.447 0.317 1.0371 -0.4422 -0.0490 17407TIP3 OH217325 10.708 5.422 11.536 -0.7057 0.1811 0.5631 17407TIP3 H117326 10.757 5.467 11.603 -1.0097 0.5234 0.5567 17407TIP3 H217327 10.666 5.491 11.485 0.2971 -0.0292 -0.5793 17408TIP3 OH217328 0.733 2.142 9.759 0.0361 -0.4113 -0.3750 17408TIP3 H117329 0.664 2.094 9.714 -0.3074 0.2693 -0.5821 17408TIP3 H217330 0.689 2.183 9.833 -0.1591 1.4072 -1.4508 17409TIP3 OH217331 11.499 6.554 9.747 0.1304 -0.2507 0.0106 17409TIP3 H117332 11.578 6.503 9.763 0.7842 0.7687 0.1707 17409TIP3 H217333 11.523 6.614 9.676 -0.6910 -0.3094 -0.3400 17410TIP3 OH217334 3.455 5.579 1.170 -0.3827 -0.3431 0.1347 17410TIP3 H117335 3.469 5.580 1.265 -1.0021 -0.5384 0.2356 17410TIP3 H217336 3.496 5.498 1.140 0.9691 0.3598 0.0399 17411TIP3 OH217337 0.046 7.931 11.955 0.0858 -0.1516 0.0247 17411TIP3 H117338 0.060 7.837 11.947 -0.9448 -0.2202 -1.5790 17411TIP3 H217339 0.091 7.968 11.878 -0.1204 0.5924 0.2564 17412TIP3 OH217340 4.938 3.973 5.224 -0.1715 0.3279 0.0069 17412TIP3 H117341 4.859 3.986 5.277 0.1473 -1.5559 1.0247 17412TIP3 H217342 5.003 3.939 5.285 0.5170 -1.0046 -1.3861 17413TIP3 OH217343 3.820 3.101 0.534 0.2584 -0.0908 0.1025 17413TIP3 H117344 3.877 3.027 0.516 0.2266 -0.3368 0.9811 17413TIP3 H217345 3.875 3.163 0.583 -0.0872 -0.1244 0.5434 17414TIP3 OH217346 7.680 3.410 9.666 -0.3608 -0.0459 -0.8118 17414TIP3 H117347 7.762 3.392 9.621 0.3941 1.1177 0.0478 17414TIP3 H217348 7.701 3.478 9.729 -2.1972 1.0014 -1.2427 17415TIP3 OH217349 9.644 6.155 4.701 -0.0631 0.4496 0.3714 17415TIP3 H117350 9.691 6.190 4.777 -0.0779 1.5877 -0.1308 17415TIP3 H217351 9.634 6.062 4.720 0.1497 0.6723 1.6542 17416TIP3 OH217352 8.663 4.577 13.451 -0.1978 -0.0548 -0.0270 17416TIP3 H117353 8.571 4.580 13.476 -0.6198 -1.2027 -1.3223 17416TIP3 H217354 8.711 4.573 13.534 -1.4876 -3.1372 0.6869 17417TIP3 OH217355 6.757 11.730 4.508 0.2828 -0.4123 -0.5395 17417TIP3 H117356 6.789 11.769 4.590 -0.0123 0.6981 -0.9308 17417TIP3 H217357 6.663 11.746 4.510 0.0321 -1.7882 -0.3767 17418TIP3 OH217358 7.375 3.699 2.741 0.1830 -0.0098 -0.1828 17418TIP3 H117359 7.464 3.704 2.776 -0.1793 -0.1384 0.7936 17418TIP3 H217360 7.322 3.671 2.815 -0.3545 -2.1204 -1.2751 17419TIP3 OH217361 7.270 5.037 13.670 0.2827 -0.0863 -0.0161 17419TIP3 H117362 7.270 5.073 13.581 -0.8293 2.0520 0.7676 17419TIP3 H217363 7.315 5.103 13.722 -0.5345 -0.4997 1.2665 17420TIP3 OH217364 11.119 0.263 12.534 0.7114 -0.0054 -0.0915 17420TIP3 H117365 11.213 0.280 12.543 0.6001 0.1528 0.8676 17420TIP3 H217366 11.091 0.321 12.464 0.8381 1.9657 1.3973 17421TIP3 OH217367 6.084 3.070 12.421 0.2287 0.0563 0.6111 17421TIP3 H117368 6.075 3.046 12.329 1.3027 0.2895 0.4281 17421TIP3 H217369 6.013 3.133 12.436 -1.9947 -2.3430 0.8404 17422TIP3 OH217370 8.926 6.686 1.488 -0.3410 -0.3050 -0.1981 17422TIP3 H117371 8.967 6.713 1.571 -1.5595 2.3819 -0.3573 17422TIP3 H217372 8.837 6.719 1.494 -1.0200 -1.7186 -1.8585 17423TIP3 OH217373 7.565 3.956 4.371 0.5259 -0.3407 -0.5047 17423TIP3 H117374 7.556 3.974 4.465 -0.4905 -0.2081 -0.6164 17423TIP3 H217375 7.649 3.995 4.347 1.1076 -0.9331 0.4769 17424TIP3 OH217376 3.005 9.969 11.995 0.2557 -0.6540 0.2302 17424TIP3 H117377 2.952 10.029 11.942 0.4668 -1.5545 -1.0325 17424TIP3 H217378 2.978 9.987 12.085 -2.9573 -1.7374 -0.3822 17425TIP3 OH217379 7.480 9.513 10.506 -0.2661 0.0854 -0.0504 17425TIP3 H117380 7.507 9.605 10.502 2.3746 -0.6374 -1.3825 17425TIP3 H217381 7.485 9.492 10.600 1.0831 0.8374 0.0888 17426TIP3 OH217382 10.522 11.714 0.209 0.2043 0.3027 -0.1896 17426TIP3 H117383 10.594 11.738 0.267 -0.7689 -0.5607 1.4472 17426TIP3 H217384 10.547 11.629 0.174 1.2238 1.2252 -1.8586 17427TIP3 OH217385 2.610 1.775 0.705 -0.4326 -0.6705 0.0182 17427TIP3 H117386 2.600 1.831 0.782 0.8607 -0.9394 0.4008 17427TIP3 H217387 2.583 1.831 0.632 0.7057 0.4209 0.4052 17428TIP3 OH217388 8.271 10.529 13.316 0.3635 0.2319 0.2421 17428TIP3 H117389 8.300 10.618 13.336 -1.1752 0.8507 -0.2171 17428TIP3 H217390 8.319 10.475 13.379 -1.9533 1.8033 3.7021 17429TIP3 OH217391 9.308 6.254 2.520 -0.2714 0.1348 -0.1422 17429TIP3 H117392 9.224 6.289 2.548 0.6171 2.2929 0.0527 17429TIP3 H217393 9.362 6.331 2.505 1.6530 -1.1784 -0.3656 17430TIP3 OH217394 1.911 5.746 12.083 -0.7853 0.4749 -0.1935 17430TIP3 H117395 1.833 5.693 12.101 -1.4348 1.2289 -0.7150 17430TIP3 H217396 1.895 5.829 12.126 0.3886 0.1610 0.9152 17431TIP3 OH217397 7.562 12.195 10.005 -0.1380 -0.0669 0.6502 17431TIP3 H117398 7.534 12.259 10.071 0.1337 0.4712 0.2533 17431TIP3 H217399 7.657 12.208 10.000 -0.4716 2.5676 -2.5052 17432TIP3 OH217400 5.057 2.158 4.168 -0.3113 0.7908 -0.5566 17432TIP3 H117401 5.040 2.070 4.135 0.0204 0.9025 -1.0340 17432TIP3 H217402 4.973 2.204 4.158 -0.7866 0.2296 0.6837 17433TIP3 OH217403 2.666 0.373 0.362 0.7671 0.8719 -0.4490 17433TIP3 H117404 2.733 0.375 0.294 0.4131 -2.8819 -1.1617 17433TIP3 H217405 2.583 0.366 0.314 0.3613 -0.0314 0.3405 17434TIP3 OH217406 11.826 9.856 0.700 0.1057 0.0594 -0.0990 17434TIP3 H117407 11.795 9.947 0.698 0.4825 0.1825 -1.5990 17434TIP3 H217408 11.899 9.854 0.639 0.9221 -0.9864 0.8653 17435TIP3 OH217409 5.594 7.216 2.133 0.0768 0.2710 -0.3603 17435TIP3 H117410 5.686 7.240 2.121 0.3035 -0.9459 -1.2002 17435TIP3 H217411 5.583 7.136 2.081 -1.6618 0.8583 -0.9648 17436TIP3 OH217412 10.898 4.009 9.532 -0.6956 0.2700 0.4468 17436TIP3 H117413 10.922 4.088 9.580 -1.4011 0.5785 0.3014 17436TIP3 H217414 10.918 4.030 9.441 -1.4605 0.5170 0.3287 17437TIP3 OH217415 3.523 11.701 5.070 -0.4223 -0.2433 -0.0523 17437TIP3 H117416 3.495 11.756 4.997 0.3134 -0.1718 -0.2858 17437TIP3 H217417 3.482 11.616 5.054 -0.0702 -0.2986 -0.6763 17438TIP3 OH217418 2.711 2.984 0.597 0.6382 -0.5955 0.0693 17438TIP3 H117419 2.635 2.944 0.638 -0.4927 1.4979 0.1456 17438TIP3 H217420 2.728 2.930 0.520 0.7830 -2.6646 1.4676 17439TIP3 OH217421 10.959 4.760 12.032 0.6915 -0.4269 -0.1451 17439TIP3 H117422 11.027 4.726 12.090 0.0115 -1.0166 0.3333 17439TIP3 H217423 10.930 4.841 12.073 -0.6858 -1.4791 1.0997 17440TIP3 OH217424 0.326 1.011 2.513 0.0667 0.1469 -0.3958 17440TIP3 H117425 0.389 1.023 2.584 0.1457 -0.5446 -0.3394 17440TIP3 H217426 0.280 1.094 2.507 3.5251 2.1689 -2.9297 17441TIP3 OH217427 9.758 7.856 1.576 -0.1802 0.1391 -0.1154 17441TIP3 H117428 9.663 7.863 1.588 -0.1633 -2.0036 2.2424 17441TIP3 H217429 9.795 7.908 1.647 0.3632 -0.1199 -0.2078 17442TIP3 OH217430 11.578 7.866 1.698 0.0947 -0.1127 -0.3223 17442TIP3 H117431 11.530 7.844 1.619 0.1914 1.3120 -0.8053 17442TIP3 H217432 11.533 7.818 1.768 -0.0976 -1.2469 -1.1936 17443TIP3 OH217433 5.928 0.811 2.462 0.0930 -0.0786 0.4759 17443TIP3 H117434 5.956 0.744 2.524 -0.2553 -1.8234 -1.1526 17443TIP3 H217435 5.834 0.797 2.452 0.4299 -1.2129 -1.8768 17444TIP3 OH217436 4.416 1.505 11.050 0.0978 -0.3346 -0.1555 17444TIP3 H117437 4.352 1.576 11.044 -0.3832 -0.8576 -2.0700 17444TIP3 H217438 4.363 1.426 11.064 0.5201 -0.4853 0.6165 17445TIP3 OH217439 9.350 12.026 1.643 -0.0428 -0.2943 0.8499 17445TIP3 H117440 9.379 11.935 1.651 -1.0632 -0.7890 -0.6009 17445TIP3 H217441 9.431 12.076 1.629 0.6215 -0.8145 2.5099 17446TIP3 OH217442 4.967 10.915 0.425 -0.3044 0.3937 -0.7640 17446TIP3 H117443 5.050 10.898 0.379 0.9172 -1.5013 1.8387 17446TIP3 H217444 4.965 11.010 0.437 1.3889 0.5119 -1.1401 17447TIP3 OH217445 3.484 3.885 13.768 0.4906 -0.2828 0.5246 17447TIP3 H117446 3.529 3.953 13.818 -0.3062 -0.2476 1.2163 17447TIP3 H217447 3.510 3.803 13.810 0.2968 -0.2986 0.6126 17448TIP3 OH217448 0.062 9.291 3.120 0.7638 0.1105 0.1630 17448TIP3 H117449 0.130 9.351 3.088 2.8831 -2.8658 -1.3676 17448TIP3 H217450 0.079 9.283 3.214 1.6154 0.5162 0.0528 17449TIP3 OH217451 12.114 0.687 11.459 0.4088 -0.1552 0.3466 17449TIP3 H117452 12.063 0.734 11.526 1.2822 1.9071 -0.3392 17449TIP3 H217453 12.199 0.671 11.500 0.4423 -0.2244 0.2501 17450TIP3 OH217454 10.620 8.918 4.874 -0.5392 0.8713 0.0228 17450TIP3 H117455 10.534 8.958 4.861 -1.3805 -0.4259 1.3016 17450TIP3 H217456 10.657 8.965 4.948 -0.6842 0.5974 0.2695 17451TIP3 OH217457 9.949 7.225 2.764 0.1103 0.1277 0.1159 17451TIP3 H117458 9.962 7.286 2.836 0.2400 -0.3350 0.4868 17451TIP3 H217459 10.027 7.235 2.709 -0.2799 0.9363 -0.3019 17452TIP3 OH217460 4.586 4.528 12.362 -0.1509 -0.1547 -0.1171 17452TIP3 H117461 4.556 4.557 12.448 -2.1987 0.4271 -0.9662 17452TIP3 H217462 4.516 4.471 12.331 1.7865 -2.5638 -0.3285 17453TIP3 OH217463 8.455 2.850 10.011 0.4653 0.4224 -0.3751 17453TIP3 H117464 8.380 2.793 10.029 1.7582 -1.5138 -0.8177 17453TIP3 H217465 8.427 2.905 9.938 -0.3687 -0.6149 -0.8583 17454TIP3 OH217466 9.115 5.076 12.812 -0.0244 -0.6151 -0.3141 17454TIP3 H117467 9.070 5.121 12.741 0.3020 -1.3565 -1.0002 17454TIP3 H217468 9.195 5.042 12.773 -0.0184 -1.3590 0.3076 17455TIP3 OH217469 8.882 11.340 12.447 0.0678 0.2293 -0.0436 17455TIP3 H117470 8.930 11.288 12.511 0.7370 0.4160 -0.3913 17455TIP3 H217471 8.863 11.279 12.375 -0.1581 0.1726 0.0635 17456TIP3 OH217472 7.499 12.231 4.840 -0.3017 -0.2733 0.3872 17456TIP3 H117473 7.407 12.208 4.832 0.0559 -1.7578 0.3598 17456TIP3 H217474 7.545 12.148 4.849 1.0583 0.4275 0.2815 17457TIP3 OH217475 7.466 5.826 11.488 0.0030 -0.0960 -0.0422 17457TIP3 H117476 7.551 5.846 11.449 -1.0109 -2.0187 -3.6763 17457TIP3 H217477 7.470 5.733 11.510 -0.7016 0.1276 1.1141 17458TIP3 OH217478 3.085 1.975 0.240 -0.5104 0.3891 -0.0409 17458TIP3 H117479 3.176 1.994 0.263 0.7820 -3.5504 -1.1752 17458TIP3 H217480 3.082 1.987 0.145 -0.6334 -1.2416 -0.2587 17459TIP3 OH217481 12.029 1.939 13.323 -0.2151 0.1637 -0.2792 17459TIP3 H117482 12.051 1.935 13.416 2.0034 3.1079 -0.5417 17459TIP3 H217483 11.960 2.005 13.318 -0.1694 0.1778 -0.7272 17460TIP3 OH217484 9.141 3.608 1.103 0.4107 -0.1994 0.6592 17460TIP3 H117485 9.112 3.697 1.082 -0.8593 -0.2629 1.9175 17460TIP3 H217486 9.190 3.617 1.185 -0.7973 -0.7701 1.4845 17461TIP3 OH217487 11.888 9.583 0.773 -0.4241 -0.3223 -0.2733 17461TIP3 H117488 11.883 9.669 0.731 0.9339 -0.5318 -0.8993 17461TIP3 H217489 11.799 9.547 0.764 -0.9310 0.8804 -0.2622 17462TIP3 OH217490 2.154 8.298 2.698 -0.1848 0.1874 0.1899 17462TIP3 H117491 2.059 8.281 2.697 -0.1006 -0.8053 2.4051 17462TIP3 H217492 2.193 8.211 2.701 0.7331 0.6104 0.8372 17463TIP3 OH217493 10.792 2.468 5.744 -0.0739 -0.7070 -0.0432 17463TIP3 H117494 10.829 2.528 5.809 -1.9087 1.5999 -0.9777 17463TIP3 H217495 10.774 2.523 5.668 0.6808 -3.0296 -2.0400 17464TIP3 OH217496 6.504 8.151 2.673 0.0952 0.6350 0.0813 17464TIP3 H117497 6.489 8.191 2.759 -0.1162 1.8058 -0.4712 17464TIP3 H217498 6.599 8.160 2.660 0.2811 -0.4501 0.6055 17465TIP3 OH217499 10.011 10.285 11.764 -0.8887 0.2344 0.3005 17465TIP3 H117500 10.010 10.253 11.673 -1.8223 -1.2381 0.7940 17465TIP3 H217501 10.096 10.328 11.773 -0.4507 -0.2767 -1.0466 17466TIP3 OH217502 5.474 7.074 0.249 -0.3134 -0.7408 -0.4309 17466TIP3 H117503 5.533 7.145 0.221 1.7790 -2.4470 -0.5908 17466TIP3 H217504 5.409 7.069 0.179 0.5796 -0.1528 -1.3499 17467TIP3 OH217505 10.757 5.526 1.985 -0.1401 0.4668 0.0678 17467TIP3 H117506 10.707 5.445 1.990 -0.1884 0.4661 -0.3516 17467TIP3 H217507 10.709 5.579 1.921 0.5804 0.3281 -0.6044 17468TIP3 OH217508 8.255 4.797 12.271 0.5834 0.4004 -0.4237 17468TIP3 H117509 8.247 4.844 12.354 2.7667 -0.3564 0.2740 17468TIP3 H217510 8.198 4.721 12.281 1.1443 0.0877 0.5831 17469TIP3 OH217511 9.562 9.040 3.013 -0.2570 0.0661 -0.0864 17469TIP3 H117512 9.543 8.948 2.994 0.9589 -0.3007 0.3701 17469TIP3 H217513 9.560 9.082 2.927 -0.3670 -0.4823 -0.3608 17470TIP3 OH217514 7.315 0.880 10.788 -0.2729 -0.5683 0.2058 17470TIP3 H117515 7.261 0.838 10.854 -0.2623 -3.3113 -1.4086 17470TIP3 H217516 7.256 0.897 10.715 0.2260 0.1502 -0.0434 17471TIP3 OH217517 8.706 4.988 9.959 0.4160 0.0969 -0.8026 17471TIP3 H117518 8.787 4.955 9.997 1.0535 0.7373 -1.5609 17471TIP3 H217519 8.638 4.966 10.023 1.4280 1.1116 0.6928 17472TIP3 OH217520 4.374 0.098 3.966 -0.3001 -0.1777 -0.3434 17472TIP3 H117521 4.312 0.088 3.894 -2.6900 -1.1479 1.6686 17472TIP3 H217522 4.359 0.187 3.998 0.0805 -0.0686 -0.4630 17473TIP3 OH217523 2.247 10.508 13.203 -0.0945 0.2204 0.4005 17473TIP3 H117524 2.332 10.548 13.187 0.4503 -0.6170 1.1257 17473TIP3 H217525 2.224 10.464 13.121 -0.0585 0.8399 0.0527 17474TIP3 OH217526 8.937 0.815 10.404 0.5618 0.4442 -0.2261 17474TIP3 H117527 9.013 0.858 10.364 1.4842 0.1924 1.1835 17474TIP3 H217528 8.972 0.772 10.482 -0.3274 -2.6623 -1.3475 17475TIP3 OH217529 8.782 9.555 1.852 -0.1610 0.4764 -0.0259 17475TIP3 H117530 8.822 9.612 1.787 0.1037 0.7479 0.3691 17475TIP3 H217531 8.782 9.468 1.812 0.2248 0.5976 -0.2865 17476TIP3 OH217532 4.312 3.792 8.917 -1.0901 -0.1393 0.2279 17476TIP3 H117533 4.271 3.873 8.886 -1.2210 -0.2939 0.0002 17476TIP3 H217534 4.318 3.803 9.012 -1.5509 -0.0686 0.2496 17477TIP3 OH217535 0.412 10.802 3.055 0.2285 -0.1914 0.1492 17477TIP3 H117536 0.460 10.870 3.008 -0.7032 2.4269 2.7311 17477TIP3 H217537 0.321 10.830 3.053 -0.0217 -0.6879 2.2609 17478TIP3 OH217538 1.077 4.494 13.916 -0.7648 0.4481 -0.2441 17478TIP3 H117539 1.064 4.406 13.952 -1.3005 0.0934 -1.2692 17478TIP3 H217540 1.172 4.506 13.918 -0.5290 -0.8542 -1.6606 17479TIP3 OH217541 4.195 3.935 12.153 0.5419 -0.1500 -0.3087 17479TIP3 H117542 4.115 3.937 12.100 -0.1875 -0.9385 0.7265 17479TIP3 H217543 4.229 3.846 12.142 0.4926 -0.2596 0.3642 17480TIP3 OH217544 2.479 9.589 14.079 -0.1185 -0.3027 0.3656 17480TIP3 H117545 2.460 9.649 14.007 0.0277 -0.4522 0.2008 17480TIP3 H217546 2.402 9.594 14.136 0.6064 1.3177 1.2512 17481TIP3 OH217547 3.466 4.580 14.053 -0.1552 -0.2178 -0.4253 17481TIP3 H117548 3.440 4.530 14.130 -1.6926 -1.8620 -1.9170 17481TIP3 H217549 3.400 4.650 14.046 0.6256 0.6229 0.3242 17482TIP3 OH217550 10.820 8.570 12.586 -0.9602 -0.2773 0.1379 17482TIP3 H117551 10.780 8.485 12.566 -2.1378 0.0183 1.1373 17482TIP3 H217552 10.887 8.550 12.651 0.3608 -0.7326 -1.3127 17483TIP3 OH217553 0.739 4.121 1.540 -0.6411 -0.2062 -0.2688 17483TIP3 H117554 0.669 4.105 1.476 -1.5870 -1.5803 1.0347 17483TIP3 H217555 0.753 4.036 1.581 0.8503 0.3632 0.4733 17484TIP3 OH217556 3.018 2.216 12.621 -0.4052 -0.4601 0.2068 17484TIP3 H117557 3.046 2.306 12.638 -2.2082 0.2174 -0.1897 17484TIP3 H217558 2.994 2.181 12.707 -2.1077 0.3177 0.0708 17485TIP3 OH217559 1.201 1.082 8.856 -0.7381 -0.4487 0.1116 17485TIP3 H117560 1.277 1.030 8.880 -0.1563 0.3236 -0.0268 17485TIP3 H217561 1.126 1.032 8.889 -0.3955 -2.5977 -2.1408 17486TIP3 OH217562 7.461 9.263 3.174 0.2445 -0.5531 0.5632 17486TIP3 H117563 7.498 9.189 3.222 -0.0128 -0.9533 0.1544 17486TIP3 H217564 7.533 9.325 3.165 0.7302 -1.1910 0.0335 17487TIP3 OH217565 6.964 9.647 5.463 -0.4206 -0.1636 0.4595 17487TIP3 H117566 6.953 9.581 5.395 1.1311 -1.2117 1.1650 17487TIP3 H217567 6.880 9.693 5.466 -0.3438 0.3122 -2.5110 17488TIP3 OH217568 4.789 7.694 1.108 -0.3327 0.2733 -0.5398 17488TIP3 H117569 4.787 7.786 1.082 -1.3147 0.6483 0.7450 17488TIP3 H217570 4.803 7.696 1.203 0.8935 -0.9513 -0.6725 17489TIP3 OH217571 6.554 3.504 2.381 0.4623 -0.1794 -0.2823 17489TIP3 H117572 6.543 3.598 2.397 -3.0697 -0.4642 -0.2883 17489TIP3 H217573 6.485 3.462 2.432 0.7658 -2.6263 -1.6923 17490TIP3 OH217574 3.078 8.513 9.152 0.0194 0.0361 0.2635 17490TIP3 H117575 3.002 8.460 9.127 0.5013 -0.6357 0.1719 17490TIP3 H217576 3.148 8.482 9.094 0.1184 1.3399 -0.3510 17491TIP3 OH217577 9.890 0.323 13.626 0.7646 -0.6665 -0.9036 17491TIP3 H117578 9.924 0.411 13.611 -0.7980 0.4470 1.4175 17491TIP3 H217579 9.806 0.321 13.581 0.3319 -0.5861 -0.1172 17492TIP3 OH217580 0.008 11.510 3.566 0.1054 -0.1265 -0.0933 17492TIP3 H117581 12.197 11.559 3.606 0.2555 0.0310 -0.0133 17492TIP3 H217582 0.073 11.576 3.544 0.6098 -0.3588 0.6589 17493TIP3 OH217583 2.495 4.606 0.138 0.3651 0.2357 -0.0018 17493TIP3 H117584 2.591 4.611 0.131 0.7026 -3.5455 -0.1336 17493TIP3 H217585 2.464 4.612 0.048 0.6074 0.1878 -0.0909 17494TIP3 OH217586 8.284 6.878 10.740 0.0487 -0.6460 -0.2930 17494TIP3 H117587 8.200 6.861 10.782 -0.4123 0.5568 -0.6786 17494TIP3 H217588 8.336 6.921 10.807 0.6944 -2.1574 0.2217 17495TIP3 OH217589 7.314 9.595 0.071 -0.0569 0.4039 0.1796 17495TIP3 H117590 7.384 9.586 0.007 -0.0646 2.7687 -0.2550 17495TIP3 H217591 7.359 9.592 0.156 0.0390 -1.9831 0.1039 17496TIP3 OH217592 11.725 0.501 10.373 0.2794 -0.0416 -0.0290 17496TIP3 H117593 11.779 0.491 10.452 -0.5400 0.8607 0.6636 17496TIP3 H217594 11.739 0.591 10.345 1.1348 -0.5558 -1.3753 17497TIP3 OH217595 5.746 3.876 9.885 -0.8165 0.0076 0.5019 17497TIP3 H117596 5.826 3.826 9.897 0.0988 1.1967 -0.3620 17497TIP3 H217597 5.769 3.965 9.910 -2.1951 0.1785 1.3102 17498TIP3 OH217598 9.626 7.679 1.985 0.2097 0.1261 -0.1373 17498TIP3 H117599 9.688 7.626 1.934 -0.1975 -0.3410 -0.1575 17498TIP3 H217600 9.553 7.620 2.002 -0.3174 0.7256 -0.2724 17499TIP3 OH217601 9.494 2.945 1.886 0.1641 0.3885 -0.3733 17499TIP3 H117602 9.531 2.996 1.957 0.6807 -0.7243 0.1745 17499TIP3 H217603 9.417 2.996 1.858 -1.1804 -0.0312 2.2203 17500TIP3 OH217604 6.900 1.215 0.163 -0.0272 -0.1487 -0.2395 17500TIP3 H117605 6.910 1.120 0.158 -0.9348 -0.2929 0.3257 17500TIP3 H217606 6.813 1.232 0.126 -0.4686 0.2923 0.9380 17501TIP3 OH217607 8.284 0.271 4.215 0.3758 -0.0302 0.5042 17501TIP3 H117608 8.371 0.231 4.205 1.0209 1.3278 0.3493 17501TIP3 H217609 8.272 0.322 4.135 0.4338 1.5761 1.4736 17502TIP3 OH217610 11.256 0.514 3.945 0.0659 -0.3017 0.0201 17502TIP3 H117611 11.344 0.478 3.948 -0.3898 -1.4835 -0.2608 17502TIP3 H217612 11.223 0.487 3.859 -0.1120 1.2676 -0.4415 17503TIP3 OH217613 3.201 3.842 11.288 -0.0238 -0.4358 -0.5724 17503TIP3 H117614 3.160 3.756 11.272 -0.1422 -0.3430 -0.7856 17503TIP3 H217615 3.162 3.899 11.221 0.4304 -0.3353 -0.7505 17504TIP3 OH217616 8.167 9.847 0.437 -0.3502 -0.5757 -0.4960 17504TIP3 H117617 8.254 9.846 0.476 0.0642 -1.8402 -1.3686 17504TIP3 H217618 8.106 9.838 0.510 0.2383 0.3548 0.1217 17505TIP3 OH217619 7.055 0.472 3.147 0.3552 0.0477 0.4910 17505TIP3 H117620 7.095 0.529 3.212 0.2197 -0.3247 0.9054 17505TIP3 H217621 6.982 0.431 3.193 -0.2205 0.3569 -0.1141 17506TIP3 OH217622 9.625 1.795 12.682 -0.2525 0.4112 0.4549 17506TIP3 H117623 9.620 1.700 12.672 -0.1455 0.5244 -0.8036 17506TIP3 H217624 9.693 1.823 12.621 -1.7478 1.4982 -0.8184 17507TIP3 OH217625 9.898 6.147 14.004 0.4511 -0.0806 0.0725 17507TIP3 H117626 9.910 6.222 14.062 2.3044 -0.9198 0.8631 17507TIP3 H217627 9.983 6.102 14.006 -0.1601 -1.3907 -1.5210 17508TIP3 OH217628 1.690 8.025 10.249 0.4499 0.8991 -0.4577 17508TIP3 H117629 1.745 7.950 10.225 -0.9780 0.1146 -1.4395 17508TIP3 H217630 1.699 8.031 10.344 -0.4123 -1.4131 -0.1409 17509TIP3 OH217631 4.704 4.174 0.989 -0.1451 0.1783 0.5912 17509TIP3 H117632 4.613 4.189 0.966 -0.0121 0.6037 0.3232 17509TIP3 H217633 4.717 4.080 0.977 0.0685 0.4371 -1.6895 17510TIP3 OH217634 8.370 1.347 1.334 -0.0127 -0.1390 0.2997 17510TIP3 H117635 8.294 1.311 1.379 0.0248 0.4403 0.8504 17510TIP3 H217636 8.345 1.437 1.313 -0.6794 -0.8912 -2.4236 17511TIP3 OH217637 3.466 10.256 11.785 -0.0324 0.3216 0.3148 17511TIP3 H117638 3.491 10.214 11.702 -0.3656 0.0644 0.3394 17511TIP3 H217639 3.384 10.301 11.764 0.8891 1.9246 -0.0092 17512TIP3 OH217640 0.479 8.818 0.554 0.1842 -0.1727 0.0882 17512TIP3 H117641 0.534 8.740 0.555 -0.0270 -0.3271 -0.1671 17512TIP3 H217642 0.475 8.843 0.462 0.0814 0.0163 0.1446 17513TIP3 OH217643 0.783 9.814 13.851 0.1761 0.0383 -0.1315 17513TIP3 H117644 0.692 9.843 13.847 0.3996 0.9432 0.9019 17513TIP3 H217645 0.828 9.866 13.785 -0.4426 -2.1016 -2.3746 17514TIP3 OH217646 10.418 7.045 5.251 0.0807 0.1048 -0.3373 17514TIP3 H117647 10.478 7.052 5.177 -0.2165 1.2735 -0.4821 17514TIP3 H217648 10.331 7.058 5.214 -0.1453 -0.1056 0.1029 17515TIP3 OH217649 10.442 11.581 10.965 0.0304 -0.6420 -0.1560 17515TIP3 H117650 10.502 11.511 10.938 0.4841 -1.2981 2.2812 17515TIP3 H217651 10.359 11.535 10.981 0.4529 -0.7814 1.9000 17516TIP3 OH217652 3.665 11.856 0.218 0.1792 -0.4132 0.4565 17516TIP3 H117653 3.734 11.790 0.220 -2.2587 -3.1538 0.9925 17516TIP3 H217654 3.616 11.843 0.299 -1.3114 1.0489 -0.1359 17517TIP3 OH217655 2.652 7.659 11.069 -0.3193 0.3735 -0.8346 17517TIP3 H117656 2.656 7.731 11.132 3.0512 1.0457 -1.6362 17517TIP3 H217657 2.625 7.584 11.120 2.0016 0.9606 1.4492 17518TIP3 OH217658 9.149 12.252 4.770 0.0067 -0.0908 -0.0997 17518TIP3 H117659 9.169 12.202 4.849 1.3025 0.8875 0.2298 17518TIP3 H217660 9.160 0.082 4.796 0.9007 0.2298 -1.5029 17519TIP3 OH217661 8.667 7.705 12.248 -0.0710 -0.1859 -0.1163 17519TIP3 H117662 8.704 7.629 12.202 -0.4136 -0.7918 0.5759 17519TIP3 H217663 8.729 7.723 12.319 0.0006 0.1777 -0.2694 17520TIP3 OH217664 4.877 6.809 0.897 0.6996 0.2828 -0.3789 17520TIP3 H117665 4.826 6.737 0.859 0.2468 0.6146 -0.4146 17520TIP3 H217666 4.911 6.773 0.979 0.2291 0.1131 -0.2503 17521TIP3 OH217667 6.483 0.572 4.209 -1.1600 0.2551 -0.6188 17521TIP3 H117668 6.536 0.572 4.289 -0.9261 0.0104 -0.7688 17521TIP3 H217669 6.509 0.491 4.164 0.0065 1.2262 -1.7901 17522TIP3 OH217670 5.360 2.891 13.322 0.1206 0.1197 0.0687 17522TIP3 H117671 5.332 2.961 13.381 -0.1327 -0.0412 0.1432 17522TIP3 H217672 5.356 2.929 13.235 1.2947 0.6166 0.2221 17523TIP3 OH217673 8.893 9.414 13.377 0.2022 -0.4470 0.3332 17523TIP3 H117674 8.824 9.350 13.363 2.1075 -2.2500 -1.5333 17523TIP3 H217675 8.878 9.481 13.310 -0.2076 -0.3922 0.4797 17524TIP3 OH217676 9.571 4.708 10.355 -0.2877 -0.2095 -0.0649 17524TIP3 H117677 9.611 4.674 10.435 0.3500 -0.8367 -0.6257 17524TIP3 H217678 9.598 4.645 10.287 0.0861 0.8779 -0.9551 17525TIP3 OH217679 6.931 10.501 3.722 0.7778 -0.2848 -0.8351 17525TIP3 H117680 7.018 10.543 3.721 0.0368 1.3310 -0.8032 17525TIP3 H217681 6.873 10.569 3.756 -0.8792 -0.5733 -2.9408 17526TIP3 OH217682 6.200 3.851 0.025 -0.1586 -0.1285 0.3915 17526TIP3 H117683 6.116 3.808 0.038 1.0340 -2.7921 -0.0321 17526TIP3 H217684 6.244 3.798 14.192 1.5299 1.7035 -0.0522 17527TIP3 OH217685 0.137 7.297 3.712 -0.0103 0.1918 0.1988 17527TIP3 H117686 0.069 7.328 3.772 -0.2264 -4.2143 2.6923 17527TIP3 H217687 0.208 7.268 3.770 1.9171 0.1593 -2.0476 17528TIP3 OH217688 5.907 10.374 1.244 -0.3188 -0.3283 -0.1984 17528TIP3 H117689 5.840 10.442 1.250 -0.7787 -0.8107 0.4139 17528TIP3 H217690 5.891 10.331 1.160 0.6433 0.9786 -1.0768 17529TIP3 OH217691 5.954 12.194 14.114 -0.6177 0.5706 0.2359 17529TIP3 H117692 5.925 12.155 14.031 -1.3945 0.6397 0.4661 17529TIP3 H217693 5.963 12.119 14.173 -1.5353 0.6668 0.5107 17530TIP3 OH217694 11.803 10.206 12.633 0.7762 -0.4992 -0.4648 17530TIP3 H117695 11.837 10.127 12.590 1.1135 -0.7827 0.2901 17530TIP3 H217696 11.788 10.268 12.562 -0.1556 -1.4786 -1.1468 17531TIP3 OH217697 2.411 11.095 3.606 0.3990 0.2338 0.0155 17531TIP3 H117698 2.359 11.173 3.587 -0.8002 -0.5819 -0.1872 17531TIP3 H217699 2.367 11.055 3.682 1.6005 0.2880 0.7631 17532TIP3 OH217700 5.737 1.067 10.257 -0.2714 -0.1902 -0.1913 17532TIP3 H117701 5.686 0.987 10.269 1.7846 -1.9379 -2.0454 17532TIP3 H217702 5.810 1.058 10.319 -0.2115 0.4032 -0.1759 17533TIP3 OH217703 10.047 1.650 1.504 -0.0349 0.2753 -0.5941 17533TIP3 H117704 10.098 1.730 1.489 0.6541 0.0581 0.5419 17533TIP3 H217705 9.961 1.681 1.531 0.0694 0.6331 -0.6709 17534TIP3 OH217706 6.773 4.690 2.163 -0.1257 0.3624 0.1368 17534TIP3 H117707 6.867 4.670 2.166 -0.1402 -0.0003 -1.0656 17534TIP3 H217708 6.732 4.621 2.215 0.1473 -0.5850 -0.8462 17535TIP3 OH217709 3.384 5.893 14.232 -0.4102 -0.0352 0.4910 17535TIP3 H117710 3.314 5.828 14.227 1.1831 -1.8739 0.7519 17535TIP3 H217711 3.415 5.902 14.142 -0.1473 -0.2054 0.5628 17536TIP3 OH217712 6.612 1.056 8.867 -0.1302 0.1932 -0.4495 17536TIP3 H117713 6.600 1.019 8.955 -0.4209 0.7830 -0.2347 17536TIP3 H217714 6.691 1.109 8.875 0.6536 -0.8603 -0.9241 17537TIP3 OH217715 8.743 9.852 0.394 0.0926 0.6280 -0.1751 17537TIP3 H117716 8.741 9.941 0.359 2.3660 1.2536 1.0932 17537TIP3 H217717 8.800 9.803 0.334 1.4195 0.8904 0.8277 17538TIP3 OH217718 2.044 3.529 12.674 -0.2633 -0.6524 -0.5443 17538TIP3 H117719 2.028 3.576 12.592 0.4794 -1.7647 -1.3715 17538TIP3 H217720 2.092 3.451 12.647 -1.2130 -1.7475 0.8005 17539TIP3 OH217721 3.709 0.180 4.540 0.3087 0.1804 -0.2481 17539TIP3 H117722 3.776 0.227 4.589 -0.0321 -0.8123 1.2202 17539TIP3 H217723 3.673 0.246 4.480 0.9650 1.3399 0.5860 17540TIP3 OH217724 4.758 9.983 2.591 0.2488 -0.0155 0.1432 17540TIP3 H117725 4.711 9.936 2.521 1.9166 -0.8161 -0.4877 17540TIP3 H217726 4.808 10.050 2.545 0.0742 0.5509 0.7660 17541TIP3 OH217727 8.818 9.556 3.786 0.4235 -0.5364 -0.1233 17541TIP3 H117728 8.849 9.587 3.871 -0.1474 -3.1145 1.1483 17541TIP3 H217729 8.731 9.594 3.776 -0.0111 -1.1590 1.0898 17542TIP3 OH217730 8.618 1.260 4.633 -0.1214 0.2334 -0.0923 17542TIP3 H117731 8.631 1.257 4.538 -1.1735 -0.3997 -0.2293 17542TIP3 H217732 8.699 1.224 4.670 0.0427 -0.1081 -0.7735 17543TIP3 OH217733 5.038 1.259 0.347 0.7089 0.3916 -0.4613 17543TIP3 H117734 5.133 1.252 0.354 0.7144 1.6429 1.0645 17543TIP3 H217735 5.020 1.247 0.253 2.2736 -0.6128 -0.6648 17544TIP3 OH217736 0.874 4.747 12.653 0.0379 0.1360 0.9771 17544TIP3 H117737 0.785 4.773 12.678 0.7844 1.6524 2.2250 17544TIP3 H217738 0.865 4.655 12.628 -2.0144 0.4593 0.2717 17545TIP3 OH217739 1.196 11.565 10.596 0.6969 0.0930 -0.3535 17545TIP3 H117740 1.111 11.523 10.609 0.7604 0.1646 0.3052 17545TIP3 H217741 1.258 11.492 10.593 0.9757 0.1746 2.1123 17546TIP3 OH217742 11.465 5.383 10.718 -0.2036 -0.5008 0.5814 17546TIP3 H117743 11.510 5.467 10.735 -0.7765 -0.4554 2.0514 17546TIP3 H217744 11.375 5.398 10.747 -0.5072 -1.3996 0.1296 17547TIP3 OH217745 6.561 3.732 14.188 0.5410 -0.1723 -0.4055 17547TIP3 H117746 6.656 3.716 14.187 0.7965 1.1443 0.2908 17547TIP3 H217747 6.550 3.808 14.130 0.3986 1.8435 2.1055 17548TIP3 OH217748 5.477 10.021 0.265 -0.2444 -1.0187 0.6792 17548TIP3 H117749 5.559 10.023 0.315 0.5868 -2.0193 -0.5687 17548TIP3 H217750 5.482 9.939 0.215 -0.2571 0.6743 -2.3006 17549TIP3 OH217751 6.384 7.062 14.097 -0.5289 0.6298 -0.0293 17549TIP3 H117752 6.322 7.075 14.026 -0.5345 0.9934 0.0407 17549TIP3 H217753 6.470 7.075 14.056 -0.5650 1.5616 0.1881 17550TIP3 OH217754 8.000 10.948 9.193 -0.3782 -0.1407 0.0933 17550TIP3 H117755 8.007 11.043 9.191 1.6573 -0.2559 -0.8288 17550TIP3 H217756 8.062 10.918 9.126 -0.3523 -2.1315 0.9422 17551TIP3 OH217757 5.519 10.745 10.056 0.5475 0.2438 0.4941 17551TIP3 H117758 5.511 10.799 10.135 0.9518 -0.1501 0.8069 17551TIP3 H217759 5.477 10.797 9.987 0.4901 0.7362 0.8962 17552TIP3 OH217760 4.759 11.866 4.868 -0.5697 -0.0523 -0.1315 17552TIP3 H117761 4.714 11.950 4.877 -0.5110 -0.1224 1.0768 17552TIP3 H217762 4.746 11.823 4.953 0.6739 -0.6206 -0.2070 17553TIP3 OH217763 2.489 4.029 9.934 -0.1588 0.8165 -0.4318 17553TIP3 H117764 2.502 4.087 10.008 1.1534 -1.8186 1.5902 17553TIP3 H217765 2.532 4.072 9.860 2.1280 1.7073 1.3295 17554TIP3 OH217766 1.744 2.517 10.410 0.0075 0.0846 0.7364 17554TIP3 H117767 1.726 2.557 10.495 -0.5088 0.7809 0.3118 17554TIP3 H217768 1.681 2.558 10.350 -0.0124 -0.8042 0.1271 17555TIP3 OH217769 7.909 5.153 14.042 -0.1617 0.0890 -0.1558 17555TIP3 H117770 7.867 5.128 14.124 -1.3820 0.6471 -0.5844 17555TIP3 H217771 7.902 5.075 13.987 -0.9346 0.2746 -0.3306 17556TIP3 OH217772 6.509 11.666 11.744 0.2553 0.1357 -0.9640 17556TIP3 H117773 6.587 11.721 11.738 -0.2807 0.8859 -1.2016 17556TIP3 H217774 6.503 11.643 11.836 1.1311 -0.4935 -1.0482 17557TIP3 OH217775 9.960 1.657 2.535 -0.1748 -0.0611 -0.0936 17557TIP3 H117776 9.985 1.565 2.520 1.2553 0.4098 -0.7813 17557TIP3 H217777 10.020 1.687 2.603 0.6044 0.8318 -1.1199 17558TIP3 OH217778 0.444 3.768 14.125 0.1837 0.1766 0.5755 17558TIP3 H117779 0.427 3.677 14.103 -1.5686 0.8564 -1.2072 17558TIP3 H217780 0.364 3.815 14.098 1.0940 2.2547 1.2490 17559TIP3 OH217781 11.332 10.499 11.340 -0.1726 -0.5247 -0.4930 17559TIP3 H117782 11.245 10.487 11.300 -0.1595 -0.5823 -0.5044 17559TIP3 H217783 11.322 10.575 11.397 -0.2220 -0.5097 -0.5215 17560TIP3 OH217784 5.608 2.018 11.579 0.2443 -0.1068 0.2295 17560TIP3 H117785 5.650 2.042 11.662 0.7088 0.6111 -0.2123 17560TIP3 H217786 5.528 2.069 11.577 -1.5761 -2.6483 1.8336 17561TIP3 OH217787 4.242 0.924 12.394 -0.6850 0.4768 0.2776 17561TIP3 H117788 4.216 0.843 12.350 -2.9215 1.4816 -0.3576 17561TIP3 H217789 4.256 0.898 12.485 -2.3467 -0.4870 0.3008 17562TIP3 OH217790 10.236 0.657 12.339 0.6478 0.8080 0.2377 17562TIP3 H117791 10.190 0.738 12.359 -0.8857 -0.1796 0.9065 17562TIP3 H217792 10.231 0.650 12.244 1.5271 1.8821 0.0913 17563TIP3 OH217793 0.448 9.483 3.718 0.2566 0.2902 0.7122 17563TIP3 H117794 0.381 9.551 3.728 -0.3605 -0.4663 1.9512 17563TIP3 H217795 0.409 9.420 3.657 -0.3750 -0.3736 1.7728 17564TIP3 OH217796 3.849 4.444 10.198 -0.4167 0.5522 0.4791 17564TIP3 H117797 3.795 4.523 10.201 -2.0403 -0.5415 1.1911 17564TIP3 H217798 3.926 4.466 10.251 -1.0357 1.5220 1.0037 17565TIP3 OH217799 3.449 7.616 1.170 0.2212 -0.0818 -0.2965 17565TIP3 H117800 3.481 7.661 1.248 0.6144 0.6530 -0.8759 17565TIP3 H217801 3.410 7.535 1.204 -1.3933 1.1113 0.8778 17566TIP3 OH217802 4.921 8.272 4.296 -0.1111 0.0261 0.7325 17566TIP3 H117803 4.833 8.308 4.307 0.0385 0.3290 0.9784 17566TIP3 H217804 4.976 8.348 4.280 0.3496 0.0130 2.1324 17567TIP3 OH217805 10.136 9.377 12.984 0.2535 0.4836 0.3817 17567TIP3 H117806 10.075 9.309 12.956 1.0211 -0.1334 0.1644 17567TIP3 H217807 10.110 9.455 12.934 2.1761 -0.8228 -2.9759 17568TIP3 OH217808 10.901 9.864 0.379 0.8335 0.2992 -0.0476 17568TIP3 H117809 10.832 9.925 0.354 0.9479 0.3661 -0.2073 17568TIP3 H217810 10.878 9.836 0.467 1.0400 0.9522 0.2146 17569TIP3 OH217811 4.910 10.707 3.020 0.2633 0.8860 0.2013 17569TIP3 H117812 4.983 10.659 3.059 -0.7724 0.5476 1.8124 17569TIP3 H217813 4.937 10.799 3.023 0.7061 0.7442 0.5762 17570TIP3 OH217814 0.656 6.634 9.834 -0.3130 0.0929 0.5470 17570TIP3 H117815 0.631 6.666 9.921 -1.9558 1.0980 -0.2370 17570TIP3 H217816 0.574 6.602 9.796 0.3546 -0.2374 -0.6707 17571TIP3 OH217817 8.443 11.769 3.641 -0.5761 -0.1478 -0.3655 17571TIP3 H117818 8.529 11.754 3.600 0.2980 1.7065 0.6437 17571TIP3 H217819 8.422 11.686 3.684 1.5872 -0.1761 0.8112 17572TIP3 OH217820 0.803 0.497 4.561 0.0064 0.1101 0.0774 17572TIP3 H117821 0.712 0.508 4.588 0.0526 -0.5126 0.5198 17572TIP3 H217822 0.847 0.462 4.639 1.2201 2.8789 0.7471 17573TIP3 OH217823 8.654 1.091 3.826 0.3582 -0.3959 -0.3518 17573TIP3 H117824 8.733 1.117 3.778 0.9149 -0.7042 0.3726 17573TIP3 H217825 8.678 1.007 3.867 -0.5367 -0.7664 -0.5693 17574TIP3 OH217826 1.722 11.720 2.080 -0.2113 -0.2854 0.3735 17574TIP3 H117827 1.645 11.689 2.128 0.1818 -0.5073 0.8661 17574TIP3 H217828 1.788 11.734 2.148 -1.0981 4.1476 0.6311 17575TIP3 OH217829 9.673 12.260 1.088 0.2571 0.1781 0.2371 17575TIP3 H117830 9.735 0.008 1.016 -1.5777 -0.4925 -1.5241 17575TIP3 H217831 9.701 12.180 1.133 -0.0427 -0.8892 -1.3595 17576TIP3 OH217832 2.235 10.211 11.815 -0.6540 0.0667 0.2923 17576TIP3 H117833 2.330 10.223 11.809 -0.7142 0.0743 -0.8688 17576TIP3 H217834 2.224 10.137 11.875 0.0088 1.0737 1.6859 17577TIP3 OH217835 5.379 2.883 0.565 0.1003 0.0781 -0.2875 17577TIP3 H117836 5.368 2.806 0.510 -1.4549 1.4538 -2.0125 17577TIP3 H217837 5.422 2.947 0.508 -0.8531 1.2860 0.3084 17578TIP3 OH217838 11.212 1.912 5.114 0.5723 0.2720 -0.0972 17578TIP3 H117839 11.251 1.953 5.038 2.7736 -1.4480 0.0011 17578TIP3 H217840 11.211 1.818 5.093 -0.7057 -0.0428 1.1739 17579TIP3 OH217841 7.609 10.177 5.159 0.6815 0.2413 -0.8092 17579TIP3 H117842 7.566 10.202 5.241 2.2451 0.6220 -0.0816 17579TIP3 H217843 7.612 10.081 5.162 0.1816 0.2256 -0.7159 17580TIP3 OH217844 1.402 5.821 1.659 0.1015 0.0006 -0.3552 17580TIP3 H117845 1.346 5.805 1.583 0.3416 2.2813 -1.0916 17580TIP3 H217846 1.346 5.869 1.720 0.4888 -0.0405 0.0376 17581TIP3 OH217847 0.367 8.308 0.319 -0.3574 -0.6472 -0.5126 17581TIP3 H117848 0.423 8.231 0.328 1.1407 0.3286 -1.0944 17581TIP3 H217849 0.382 8.359 0.399 -0.3323 -0.3254 -0.7201 17582TIP3 OH217850 2.557 6.703 12.423 0.0847 -0.0208 0.0464 17582TIP3 H117851 2.502 6.690 12.346 0.0623 1.5557 -0.2364 17582TIP3 H217852 2.498 6.691 12.497 0.1691 -1.8285 -0.1451 17583TIP3 OH217853 3.719 8.613 11.175 0.0727 0.2206 -0.3292 17583TIP3 H117854 3.673 8.551 11.119 -1.3771 -0.2035 1.2252 17583TIP3 H217855 3.658 8.630 11.247 0.9398 2.4964 -0.0432 17584TIP3 OH217856 5.127 5.146 13.852 0.2119 0.1412 0.5035 17584TIP3 H117857 5.088 5.061 13.829 -0.3597 0.9204 -1.6941 17584TIP3 H217858 5.134 5.144 13.947 0.0862 -2.3076 0.5266 17585TIP3 OH217859 8.431 6.256 11.576 -0.0024 -0.0025 -0.0458 17585TIP3 H117860 8.468 6.334 11.533 -1.6705 2.1006 2.0733 17585TIP3 H217861 8.493 6.236 11.646 0.5891 -0.8308 -0.7880 17586TIP3 OH217862 5.032 4.502 12.353 -0.2250 -0.2292 0.5696 17586TIP3 H117863 4.949 4.455 12.346 0.0259 -0.7347 0.9312 17586TIP3 H217864 5.007 4.593 12.367 -0.7197 -0.4009 0.8287 17587TIP3 OH217865 6.785 5.147 1.464 0.7503 0.1872 0.1551 17587TIP3 H117866 6.815 5.141 1.373 1.2240 -0.0928 0.3276 17587TIP3 H217867 6.716 5.214 1.462 1.0375 0.4752 -0.3359 17588TIP3 OH217868 2.220 10.561 12.318 0.1818 0.0776 0.3514 17588TIP3 H117869 2.248 10.484 12.270 1.3727 0.8884 -0.2999 17588TIP3 H217870 2.175 10.615 12.253 2.5436 1.5736 -0.1790 17589TIP3 OH217871 9.126 7.280 12.515 -0.0351 0.4879 -0.6828 17589TIP3 H117872 9.156 7.324 12.435 2.8980 -1.0429 -0.5295 17589TIP3 H217873 9.136 7.187 12.497 0.0951 0.0888 1.2524 17590TIP3 OH217874 6.028 11.720 0.699 0.5925 -0.4878 -0.4579 17590TIP3 H117875 6.075 11.639 0.718 0.7687 0.0378 1.5169 17590TIP3 H217876 6.061 11.747 0.613 0.0186 -2.8256 -1.5051 17591TIP3 OH217877 6.421 5.979 0.515 -0.0101 0.7289 0.7120 17591TIP3 H117878 6.474 5.932 0.579 1.4148 2.2557 0.7290 17591TIP3 H217879 6.356 5.915 0.485 1.7675 -1.2099 0.7614 17592TIP3 OH217880 4.207 5.613 2.793 0.1148 -0.2852 0.5030 17592TIP3 H117881 4.228 5.664 2.715 0.8290 0.8986 1.4441 17592TIP3 H217882 4.284 5.560 2.810 0.4441 0.3640 1.0887 17593TIP3 OH217883 9.902 4.308 9.810 0.1072 -0.2857 -0.1005 17593TIP3 H117884 9.967 4.365 9.851 0.2259 -1.0185 0.7522 17593TIP3 H217885 9.937 4.220 9.820 -0.0101 -0.5218 -1.5295 17594TIP3 OH217886 6.856 0.701 0.661 0.0190 -0.1387 0.0367 17594TIP3 H117887 6.950 0.719 0.657 0.0288 0.0059 0.7395 17594TIP3 H217888 6.815 0.779 0.623 0.2171 -0.8401 -1.7000 17595TIP3 OH217889 5.367 4.054 12.949 -0.0363 -0.0812 -0.2900 17595TIP3 H117890 5.348 4.130 12.895 -1.7019 0.0313 0.3978 17595TIP3 H217891 5.333 3.980 12.899 0.2193 -0.2068 -0.2806 17596TIP3 OH217892 1.583 2.705 0.496 0.0072 -0.3934 0.6875 17596TIP3 H117893 1.505 2.753 0.522 0.3129 -0.0547 0.9891 17596TIP3 H217894 1.625 2.761 0.430 1.3399 0.6720 2.3487 17597TIP3 OH217895 5.512 10.461 13.393 -0.4659 0.0170 -0.4199 17597TIP3 H117896 5.465 10.543 13.410 0.5041 0.7571 -1.1832 17597TIP3 H217897 5.457 10.414 13.330 -0.9117 0.1811 -0.1601 17598TIP3 OH217898 5.029 8.434 1.058 0.2144 -0.3124 0.3025 17598TIP3 H117899 5.122 8.433 1.078 1.0209 -1.3059 -2.9967 17598TIP3 H217900 4.995 8.352 1.093 1.2953 -1.4385 -1.1976 17599TIP3 OH217901 4.106 9.249 12.389 0.0129 -0.2312 0.2101 17599TIP3 H117902 4.176 9.314 12.397 0.7777 -0.6441 -2.3371 17599TIP3 H217903 4.025 9.301 12.384 0.2877 0.3353 1.3714 17600TIP3 OH217904 10.243 5.321 9.940 -0.1878 0.2596 0.2342 17600TIP3 H117905 10.180 5.252 9.961 -0.3722 -0.0354 -1.1889 17600TIP3 H217906 10.261 5.310 9.847 0.8861 1.2426 0.2964 17601TIP3 OH217907 10.237 6.819 11.753 0.1699 0.3981 -0.1134 17601TIP3 H117908 10.316 6.790 11.708 -1.1285 -1.7717 -1.1358 17601TIP3 H217909 10.171 6.752 11.733 -1.7137 1.6812 1.3838 17602TIP3 OH217910 6.511 5.787 3.003 0.0222 0.2681 -0.2723 17602TIP3 H117911 6.432 5.830 3.036 0.0995 -0.4842 0.9648 17602TIP3 H217912 6.555 5.754 3.082 0.5967 -0.9881 -1.0861 17603TIP3 OH217913 7.309 11.124 14.172 -0.2900 -0.2067 0.1096 17603TIP3 H117914 7.317 11.205 14.223 0.5092 -0.9425 1.2032 17603TIP3 H217915 7.398 11.102 14.147 -0.5839 -0.3527 -0.8322 17604TIP3 OH217916 12.072 5.830 4.606 0.1716 -0.2938 0.1175 17604TIP3 H117917 12.090 5.751 4.658 -1.8402 0.8937 2.8538 17604TIP3 H217918 12.155 5.878 4.607 0.7079 -1.1889 0.5594 17605TIP3 OH217919 3.214 6.745 10.816 0.0071 0.3443 -0.1256 17605TIP3 H117920 3.266 6.766 10.894 -0.1687 0.8794 -0.1499 17605TIP3 H217921 3.143 6.809 10.817 -0.6004 -0.3227 -0.1398 17606TIP3 OH217922 10.604 9.336 1.288 0.1292 0.3339 -0.0732 17606TIP3 H117923 10.533 9.306 1.345 -1.3695 0.7253 -1.6581 17606TIP3 H217924 10.684 9.311 1.335 -0.9545 1.9699 2.9273 17607TIP3 OH217925 5.825 1.096 11.510 -0.5088 -0.1456 0.3650 17607TIP3 H117926 5.812 1.065 11.600 1.0457 -0.4028 0.5290 17607TIP3 H217927 5.763 1.045 11.459 -0.9756 -0.4566 1.2171 17608TIP3 OH217928 2.991 8.884 10.379 0.4668 0.0191 -0.0943 17608TIP3 H117929 3.014 8.913 10.467 -0.1750 0.6436 -0.1313 17608TIP3 H217930 2.918 8.939 10.353 0.1948 -0.6274 -0.7496 17609TIP3 OH217931 0.569 8.471 11.342 -0.1009 -0.2368 0.4175 17609TIP3 H117932 0.517 8.548 11.321 -1.5192 -0.9576 1.0992 17609TIP3 H217933 0.649 8.505 11.381 -0.4789 0.8905 0.2239 17610TIP3 OH217934 6.069 2.927 10.922 -0.1873 -0.1538 0.1283 17610TIP3 H117935 6.129 2.852 10.921 -0.6555 -0.5391 -0.7425 17610TIP3 H217936 6.084 2.970 11.006 0.1943 -1.1457 0.5763 17611TIP3 OH217937 0.525 4.061 2.665 -0.4696 0.3214 -0.2744 17611TIP3 H117938 0.432 4.042 2.648 -0.6584 0.5877 0.4357 17611TIP3 H217939 0.525 4.152 2.696 0.1819 0.7964 -1.5559 17612TIP3 OH217940 11.504 0.580 13.878 -0.3266 -0.0051 0.0787 17612TIP3 H117941 11.589 0.550 13.845 -0.1630 1.1848 -0.6424 17612TIP3 H217942 11.503 0.674 13.858 -0.5183 0.6692 2.8404 17613TIP3 OH217943 0.732 1.392 9.490 0.5189 0.3332 0.3866 17613TIP3 H117944 0.703 1.418 9.578 0.9698 -0.6523 0.8465 17613TIP3 H217945 0.815 1.346 9.506 2.3227 2.9184 -0.8457 17614TIP3 OH217946 8.588 4.425 1.534 0.0443 0.5712 -0.6015 17614TIP3 H117947 8.643 4.389 1.464 1.1805 0.8965 0.0959 17614TIP3 H217948 8.547 4.501 1.494 0.8171 0.8603 -0.8777 17615TIP3 OH217949 8.466 3.588 9.716 -0.0177 0.5245 -0.3020 17615TIP3 H117950 8.445 3.662 9.659 -0.4476 0.6005 -0.0497 17615TIP3 H217951 8.472 3.627 9.803 -0.5889 0.2077 -0.1185 17616TIP3 OH217952 1.925 4.738 14.021 0.3843 -0.0961 -0.7065 17616TIP3 H117953 1.963 4.677 13.958 1.4384 -2.5225 2.0296 17616TIP3 H217954 1.997 4.757 14.081 -0.8565 1.1797 0.4439 17617TIP3 OH217955 6.743 1.359 13.406 0.0530 -0.3957 0.1849 17617TIP3 H117956 6.695 1.411 13.470 1.0844 -0.5947 1.1475 17617TIP3 H217957 6.712 1.269 13.421 -0.6688 -0.2619 -0.4932 17618TIP3 OH217958 4.675 3.319 13.523 -0.5896 -0.0501 -0.0272 17618TIP3 H117959 4.610 3.347 13.587 0.0506 -1.9024 1.5219 17618TIP3 H217960 4.746 3.381 13.532 -1.4756 1.0937 -0.6623 17619TIP3 OH217961 1.503 5.518 11.449 -0.0581 -0.3822 -0.2414 17619TIP3 H117962 1.423 5.565 11.427 0.1070 0.1018 0.1605 17619TIP3 H217963 1.539 5.491 11.365 0.8473 1.9157 -0.6752 17620TIP3 OH217964 11.224 10.411 12.750 -0.6310 0.2120 0.0482 17620TIP3 H117965 11.304 10.429 12.801 -1.6252 0.4184 1.6160 17620TIP3 H217966 11.230 10.318 12.727 -0.7038 -0.2129 1.6311 17621TIP3 OH217967 9.781 0.986 2.583 -0.3750 -0.0452 0.1559 17621TIP3 H117968 9.756 0.973 2.675 -2.0484 -2.6179 -0.5797 17621TIP3 H217969 9.772 0.900 2.543 1.8681 0.6549 -2.1334 17622TIP3 OH217970 1.214 6.754 1.219 -0.0862 0.6273 0.5105 17622TIP3 H117971 1.131 6.707 1.224 -0.4709 1.4159 2.5948 17622TIP3 H217972 1.279 6.685 1.206 -1.0849 0.0884 -2.2736 17623TIP3 OH217973 2.376 6.157 11.584 0.2603 0.8788 0.2326 17623TIP3 H117974 2.328 6.139 11.666 0.4965 -1.8585 -0.1265 17623TIP3 H217975 2.465 6.179 11.613 -0.2280 2.2728 0.7592 17624TIP3 OH217976 2.859 4.015 0.548 0.1322 -0.7521 1.0193 17624TIP3 H117977 2.890 4.034 0.636 2.0473 0.8123 0.0843 17624TIP3 H217978 2.911 3.940 0.520 -0.6307 -1.3883 1.2647 17625TIP3 OH217979 7.383 11.876 8.578 -0.1757 0.3214 -0.1205 17625TIP3 H117980 7.308 11.821 8.554 1.2230 -1.0558 -1.5122 17625TIP3 H217981 7.400 11.855 8.669 -0.0369 -1.1594 -0.4636 17626TIP3 OH217982 12.096 8.079 9.951 0.2827 0.1404 -0.1990 17626TIP3 H117983 12.007 8.112 9.938 -0.1801 -0.7470 0.5861 17626TIP3 H217984 12.128 8.126 10.028 0.9852 1.3897 -1.2226 17627TIP3 OH217985 2.053 1.572 1.136 0.2017 0.4167 0.0314 17627TIP3 H117986 2.124 1.612 1.086 -0.7860 -1.2345 -2.9208 17627TIP3 H217987 1.987 1.642 1.145 0.8116 1.0123 -0.0624 17628TIP3 OH217988 4.621 3.465 13.064 -0.1080 0.2310 -0.3476 17628TIP3 H117989 4.569 3.396 13.024 0.9630 0.2266 -1.8354 17628TIP3 H217990 4.572 3.491 13.141 -0.4335 -2.3696 0.4270 17629TIP3 OH217991 2.764 1.373 10.979 0.0583 -0.3722 0.2536 17629TIP3 H117992 2.842 1.429 10.970 0.0076 -0.1699 0.9941 17629TIP3 H217993 2.762 1.322 10.898 0.1592 0.6386 -0.4076 17630TIP3 OH217994 2.691 4.539 10.526 0.6077 -0.2478 -0.5701 17630TIP3 H117995 2.740 4.621 10.524 -2.0521 1.4822 -2.9739 17630TIP3 H217996 2.692 4.512 10.618 2.5177 1.8562 0.1054 17631TIP3 OH217997 9.198 4.023 0.892 -0.4976 0.4075 -0.0914 17631TIP3 H117998 9.133 3.954 0.906 -0.3830 -0.0932 -1.7155 17631TIP3 H217999 9.263 3.982 0.835 0.9612 1.0878 1.0369 17632TIP3 OH218000 5.729 6.030 4.478 -0.1035 0.0609 0.0543 17632TIP3 H118001 5.737 6.009 4.571 0.2309 -0.4532 -0.0916 17632TIP3 H218002 5.735 5.946 4.433 0.9049 0.4147 -0.5030 17633TIP3 OH218003 6.049 10.130 0.069 -0.4152 -0.4283 -0.3004 17633TIP3 H118004 6.128 10.120 0.122 -0.8690 0.7853 0.6442 17633TIP3 H218005 6.009 10.211 0.100 -1.1326 -0.0927 -1.9570 17634TIP3 OH218006 3.099 3.035 12.756 -0.7393 0.3236 -0.5404 17634TIP3 H118007 3.103 3.087 12.836 2.0575 -0.0512 -0.3508 17634TIP3 H218008 3.050 3.091 12.695 -1.5574 1.2890 0.9223 17635TIP3 OH218009 7.983 11.782 1.664 -0.0528 -0.5407 0.2008 17635TIP3 H118010 7.963 11.712 1.601 0.0507 -0.9408 0.6059 17635TIP3 H218011 8.060 11.826 1.628 -1.3308 0.7117 -1.1372 17636TIP3 OH218012 12.005 8.813 9.151 -0.5458 -0.6098 -0.2643 17636TIP3 H118013 12.044 8.769 9.227 1.2061 2.2139 0.6215 17636TIP3 H218014 12.076 8.818 9.087 -0.7961 0.5794 -0.4686 17637TIP3 OH218015 9.066 5.826 0.685 -0.3181 0.0958 -0.3354 17637TIP3 H118016 9.018 5.778 0.617 -1.5839 0.5042 0.2473 17637TIP3 H218017 9.146 5.856 0.641 -0.6328 -0.5251 -1.3584 17638TIP3 OH218018 4.035 7.890 4.040 -0.3126 -0.0783 0.1289 17638TIP3 H118019 4.080 7.917 4.120 -2.9498 1.4801 1.2291 17638TIP3 H218020 4.090 7.821 4.004 2.4852 1.1388 1.7088 17639TIP3 OH218021 11.654 1.506 13.023 -0.4805 0.0581 -0.0349 17639TIP3 H118022 11.570 1.545 13.046 -0.2278 0.6642 -0.1252 17639TIP3 H218023 11.685 1.558 12.950 -0.7994 -1.2209 -1.1137 17640TIP3 OH218024 3.765 4.485 4.074 -0.2632 -0.0042 0.1253 17640TIP3 H118025 3.798 4.445 3.993 0.8610 -0.8354 0.9641 17640TIP3 H218026 3.844 4.510 4.122 -0.9287 1.4523 0.5258 17641TIP3 OH218027 11.917 10.146 0.108 -1.3500 -0.1164 0.1697 17641TIP3 H118028 11.966 10.117 0.032 -3.8760 -0.4492 -1.4430 17641TIP3 H218029 11.927 10.075 0.172 -1.3032 -1.0572 -0.8603 17642TIP3 OH218030 0.780 0.539 11.095 -0.0242 -0.4277 0.6234 17642TIP3 H118031 0.797 0.475 11.026 -0.1400 -0.4472 0.6144 17642TIP3 H218032 0.794 0.491 11.176 -1.7880 -0.9347 0.6574 17643TIP3 OH218033 0.963 10.183 12.509 -0.4204 -0.2745 -0.1815 17643TIP3 H118034 0.920 10.161 12.426 -0.7064 -0.0891 -0.0811 17643TIP3 H218035 1.041 10.232 12.482 0.2981 -1.5026 -0.4194 17644TIP3 OH218036 6.608 5.177 3.995 -0.2055 0.0583 0.0655 17644TIP3 H118037 6.626 5.098 3.944 1.8805 -0.1079 0.9712 17644TIP3 H218038 6.619 5.249 3.932 -0.2346 -0.2641 -0.3155 17645TIP3 OH218039 10.325 0.599 3.311 0.2328 -0.0060 0.3790 17645TIP3 H118040 10.297 0.517 3.351 1.2642 -0.2977 0.5312 17645TIP3 H218041 10.257 0.620 3.248 -0.6921 -0.2996 1.2593 17646TIP3 OH218042 5.503 11.288 14.179 -0.4174 0.3234 0.4446 17646TIP3 H118043 5.450 11.367 14.168 1.2471 1.6614 1.4366 17646TIP3 H218044 5.579 11.303 14.122 -1.2043 -1.7554 -1.3239 17647TIP3 OH218045 8.785 5.682 13.165 -0.1619 -0.0137 -0.0827 17647TIP3 H118046 8.864 5.692 13.219 -0.4350 -1.5273 0.6575 17647TIP3 H218047 8.721 5.644 13.225 -1.1600 0.2899 -0.9370 17648TIP3 OH218048 10.460 12.211 13.778 0.7629 0.4961 0.1733 17648TIP3 H118049 10.444 12.129 13.823 0.3425 0.4139 -0.1175 17648TIP3 H218050 10.530 12.253 13.827 0.6899 0.1556 0.5682 17649TIP3 OH218051 4.387 9.557 10.209 0.1874 0.2181 -0.0951 17649TIP3 H118052 4.410 9.468 10.235 -1.2346 -0.0432 0.3307 17649TIP3 H218053 4.440 9.613 10.266 1.7073 -0.3130 -0.9189 17650TIP3 OH218054 0.351 9.231 1.928 -0.2674 -0.2082 0.3451 17650TIP3 H118055 0.346 9.239 1.833 -0.2407 1.9936 0.4842 17650TIP3 H218056 0.268 9.190 1.952 -0.2141 -0.9271 -0.6159 17651TIP3 OH218057 4.823 0.483 4.834 -0.0767 -0.3860 0.0839 17651TIP3 H118058 4.902 0.537 4.835 -0.6302 0.4622 1.3840 17651TIP3 H218059 4.763 0.529 4.776 0.5381 -1.3148 -1.3359 17652TIP3 OH218060 7.773 6.572 11.625 -0.1725 -0.4915 -0.3419 17652TIP3 H118061 7.726 6.649 11.593 -0.0709 -0.2396 0.1105 17652TIP3 H218062 7.756 6.505 11.559 0.3466 0.1309 -1.1355 17653TIP3 OH218063 3.530 1.595 1.856 -0.2579 -0.4882 -0.0193 17653TIP3 H118064 3.620 1.565 1.868 -0.7521 -1.8037 0.5662 17653TIP3 H218065 3.535 1.659 1.785 1.3665 0.6366 1.0409 17654TIP3 OH218066 10.446 6.069 0.421 0.1827 -0.0409 0.2663 17654TIP3 H118067 10.370 6.072 0.362 -0.7433 -0.3244 1.4029 17654TIP3 H218068 10.422 6.127 0.493 1.6874 1.0347 -0.0499 17655TIP3 OH218069 8.884 11.223 4.405 -0.2335 0.4202 -0.3736 17655TIP3 H118070 8.938 11.229 4.484 -1.1402 1.1503 0.1954 17655TIP3 H218071 8.939 11.261 4.336 0.4481 0.0463 -0.0473 17656TIP3 OH218072 9.959 11.057 3.187 -0.5289 0.2931 -0.4638 17656TIP3 H118073 9.900 10.984 3.169 -0.2405 0.7045 -3.5372 17656TIP3 H218074 10.019 11.058 3.112 2.2522 1.0521 1.6142 17657TIP3 OH218075 5.251 9.674 0.079 -0.8441 0.1941 -0.4547 17657TIP3 H118076 5.167 9.676 0.034 -0.3627 0.2060 -1.3727 17657TIP3 H218077 5.274 9.582 0.083 0.0805 0.3143 -2.1167 17658TIP3 OH218078 7.582 7.608 12.967 -0.1233 0.3774 -0.1888 17658TIP3 H118079 7.598 7.555 12.889 -0.7924 0.4852 -0.4136 17658TIP3 H218080 7.643 7.575 13.032 0.2814 0.1253 -0.6859 17659TIP3 OH218081 3.081 8.266 2.338 0.4368 0.4297 -0.3775 17659TIP3 H118082 3.125 8.184 2.361 -1.3497 -0.3538 0.3669 17659TIP3 H218083 3.120 8.331 2.396 1.9253 0.1612 -1.0278 17660TIP3 OH218084 9.177 3.944 11.784 -0.9810 0.4580 -0.1673 17660TIP3 H118085 9.145 3.870 11.732 1.0228 -1.1666 0.7662 17660TIP3 H218086 9.209 3.904 11.865 -2.2659 2.6821 1.5618 17661TIP3 OH218087 3.885 9.388 9.400 -0.6762 0.5405 -0.5317 17661TIP3 H118088 3.967 9.339 9.402 0.4955 2.3818 1.4324 17661TIP3 H218089 3.911 9.476 9.371 -1.6992 1.4801 1.2239 17662TIP3 OH218090 4.308 0.507 12.518 -0.0211 0.2068 -0.0250 17662TIP3 H118091 4.341 0.453 12.590 -1.5133 -0.4274 0.2098 17662TIP3 H218092 4.374 0.576 12.509 1.8483 -1.4793 -0.1779 17663TIP3 OH218093 1.357 0.981 10.383 0.1952 -0.3260 0.0518 17663TIP3 H118094 1.342 1.042 10.455 -0.7416 1.2598 -1.4129 17663TIP3 H218095 1.453 0.973 10.379 0.3558 1.0671 0.3035 17664TIP3 OH218096 3.705 4.816 13.177 0.1127 -0.5714 0.0834 17664TIP3 H118097 3.764 4.745 13.151 -0.0266 -0.9653 0.7867 17664TIP3 H218098 3.617 4.776 13.174 -0.1844 0.1526 -1.4498 17665TIP3 OH218099 7.455 7.701 2.736 -0.3886 0.3656 0.2431 17665TIP3 H118100 7.468 7.723 2.828 1.3721 -1.3189 0.4625 17665TIP3 H218101 7.541 7.709 2.696 -0.9127 0.0320 -1.0123 17666TIP3 OH218102 7.593 11.266 11.247 -0.4561 0.8739 -0.0380 17666TIP3 H118103 7.505 11.229 11.248 0.4799 -1.5450 0.3947 17666TIP3 H218104 7.649 11.192 11.223 1.5523 2.1096 0.6446 17667TIP3 OH218105 11.748 2.517 8.932 -0.2876 0.0649 0.0721 17667TIP3 H118106 11.777 2.469 8.854 -0.4068 -1.3089 0.8381 17667TIP3 H218107 11.819 2.505 8.995 -0.0683 1.4041 0.0934 17668TIP3 OH218108 4.659 5.738 2.085 0.1955 -0.2824 0.2188 17668TIP3 H118109 4.682 5.772 2.171 2.1100 -0.4733 -0.1506 17668TIP3 H218110 4.564 5.731 2.085 0.2454 -3.0617 3.3831 17669TIP3 OH218111 11.869 0.589 10.057 0.1964 -0.3294 -0.1309 17669TIP3 H118112 11.912 0.543 9.985 -1.4393 -0.8359 -0.8129 17669TIP3 H218113 11.832 0.667 10.017 0.0650 -0.1427 0.3497 17670TIP3 OH218114 5.490 4.539 3.061 -0.2970 -0.2873 0.2484 17670TIP3 H118115 5.481 4.566 2.970 -0.3178 0.0959 0.3628 17670TIP3 H218116 5.571 4.488 3.064 -0.4516 -0.5536 -0.0425 17671TIP3 OH218117 6.675 8.396 8.929 -0.2548 0.2692 0.4160 17671TIP3 H118118 6.663 8.307 8.896 0.4479 0.4435 -0.3313 17671TIP3 H218119 6.767 8.400 8.955 -0.1419 0.9487 -0.0759 17672TIP3 OH218120 8.630 4.400 12.046 0.2378 -0.1363 -0.2812 17672TIP3 H118121 8.614 4.326 11.988 2.5974 -0.1151 -1.0715 17672TIP3 H218122 8.572 4.469 12.014 -0.7042 -1.0724 -0.6414 17673TIP3 OH218123 5.088 5.061 3.800 -0.3251 -0.2058 0.8692 17673TIP3 H118124 5.072 4.967 3.799 -1.3728 -0.0445 1.3549 17673TIP3 H218125 5.005 5.100 3.773 0.5399 0.5511 -0.9223 17674TIP3 OH218126 11.220 9.833 0.397 -0.3445 -0.1750 -0.4894 17674TIP3 H118127 11.232 9.889 0.473 -0.1897 0.3980 -0.9288 17674TIP3 H218128 11.151 9.772 0.423 0.1447 -0.4013 0.3334 17675TIP3 OH218129 2.052 5.383 10.689 0.3410 0.3224 0.0756 17675TIP3 H118130 2.083 5.473 10.682 -0.4877 0.6666 0.6443 17675TIP3 H218131 1.972 5.389 10.742 0.6227 -0.8272 0.6625 17676TIP3 OH218132 6.601 1.159 4.406 -0.2790 -0.4004 -0.4848 17676TIP3 H118133 6.539 1.175 4.335 -0.7041 -0.2941 -0.0981 17676TIP3 H218134 6.554 1.102 4.467 0.1564 -0.6647 -0.3890 17677TIP3 OH218135 4.631 4.279 9.495 -0.2541 0.1006 -0.5106 17677TIP3 H118136 4.654 4.277 9.402 0.0001 -1.1469 -0.4368 17677TIP3 H218137 4.659 4.194 9.528 -0.7822 0.3500 0.6081 17678TIP3 OH218138 5.634 9.268 13.856 -0.6403 0.1376 -0.1776 17678TIP3 H118139 5.626 9.257 13.762 -0.3975 -1.8434 -0.0101 17678TIP3 H218140 5.650 9.179 13.890 -0.4198 0.8324 1.6917 17679TIP3 OH218141 11.234 3.058 1.090 0.0080 0.8657 0.2990 17679TIP3 H118142 11.190 3.116 1.152 -0.4736 -2.0666 3.0271 17679TIP3 H218143 11.310 3.025 1.138 0.2828 -0.6794 -1.1040 17680TIP3 OH218144 3.963 10.573 2.966 -0.3507 -1.0776 0.4546 17680TIP3 H118145 4.041 10.518 2.963 0.2276 -0.3214 1.2026 17680TIP3 H218146 3.896 10.522 2.921 0.4882 -1.8737 0.0832 17681TIP3 OH218147 6.422 6.126 12.710 0.0846 -0.3357 0.0183 17681TIP3 H118148 6.408 6.117 12.805 -0.6485 -0.5200 -0.1041 17681TIP3 H218149 6.516 6.112 12.699 0.2267 -0.0324 0.7522 17682TIP3 OH218150 5.860 4.985 10.012 0.1377 -0.0714 0.0477 17682TIP3 H118151 5.784 4.975 10.069 0.3378 1.3561 0.5984 17682TIP3 H218152 5.861 5.078 9.988 1.6392 -0.0780 -0.0361 17683TIP3 OH218153 11.894 2.720 5.153 0.8783 -0.4874 0.4556 17683TIP3 H118154 11.959 2.737 5.222 -0.1698 -1.1897 1.6592 17683TIP3 H218155 11.832 2.792 5.159 2.1348 0.8704 -1.5252 17684TIP3 OH218156 2.669 3.806 10.816 -0.7456 -0.5333 -0.3777 17684TIP3 H118157 2.638 3.754 10.742 -0.2763 -0.1240 -0.8737 17684TIP3 H218158 2.589 3.835 10.860 -1.0290 -2.6346 0.6202 17685TIP3 OH218159 9.866 3.532 0.615 -0.2851 -0.1749 0.1463 17685TIP3 H118160 9.936 3.488 0.568 0.0282 -0.9508 1.2884 17685TIP3 H218161 9.905 3.615 0.644 0.0850 -0.4745 0.5258 17686TIP3 OH218162 8.002 8.902 12.312 0.0930 0.1141 -0.1878 17686TIP3 H118163 7.942 8.858 12.372 0.4400 0.6786 0.5926 17686TIP3 H218164 8.038 8.974 12.364 1.8253 -0.5128 -0.4565 17687TIP3 OH218165 0.199 4.861 11.223 -0.0500 -0.3814 0.1674 17687TIP3 H118166 0.145 4.844 11.300 0.1750 -0.8057 0.2332 17687TIP3 H218167 0.289 4.855 11.256 0.0640 -1.2759 -0.2691 17688TIP3 OH218168 4.777 0.549 3.081 0.2942 0.1480 -0.1611 17688TIP3 H118169 4.792 0.457 3.064 1.1231 0.5755 -1.8687 17688TIP3 H218170 4.838 0.571 3.152 -0.7154 -0.8371 1.0676 17689TIP3 OH218171 0.037 2.257 12.667 0.9368 0.3838 -0.2795 17689TIP3 H118172 12.224 2.196 12.662 1.0870 0.2122 -0.3971 17689TIP3 H218173 0.045 2.292 12.578 0.5775 0.9007 -0.1180 17690TIP3 OH218174 4.722 4.470 13.421 0.6573 -0.2754 -0.4844 17690TIP3 H118175 4.781 4.543 13.405 -0.5953 0.4543 -2.1123 17690TIP3 H218176 4.700 4.476 13.514 0.3157 1.6344 -0.6615 17691TIP3 OH218177 2.870 0.670 0.973 0.8039 -0.8389 0.6746 17691TIP3 H118178 2.840 0.761 0.976 0.5359 -0.9471 1.7847 17691TIP3 H218179 2.949 0.670 1.027 1.0645 -1.1803 0.3001 17692TIP3 OH218180 0.452 0.509 13.381 -0.1273 0.0490 0.3210 17692TIP3 H118181 0.450 0.594 13.425 0.1422 -1.0445 2.5379 17692TIP3 H218182 0.544 0.484 13.381 -0.1216 -0.0265 -0.8675 17693TIP3 OH218183 11.019 0.370 9.306 -0.2359 0.3571 0.4237 17693TIP3 H118184 11.054 0.361 9.217 -0.5539 -0.6068 0.3853 17693TIP3 H218185 11.002 0.464 9.315 -1.3041 0.3304 -0.9683 17694TIP3 OH218186 11.041 1.833 1.579 0.4891 -0.3264 0.1821 17694TIP3 H118187 11.050 1.909 1.522 0.7491 -1.0681 -0.7889 17694TIP3 H218188 11.052 1.869 1.668 -0.2528 0.8943 -0.1880 17695TIP3 OH218189 0.436 8.368 1.581 -0.6788 0.0185 0.5755 17695TIP3 H118190 0.374 8.295 1.582 -1.4781 0.6763 -0.1214 17695TIP3 H218191 0.384 8.445 1.602 0.4523 0.2210 3.0087 17696TIP3 OH218192 4.594 9.285 11.155 0.1023 -0.7200 -0.3382 17696TIP3 H118193 4.575 9.244 11.071 -1.0925 -1.0125 0.0519 17696TIP3 H218194 4.671 9.239 11.188 -0.3668 -1.6891 -0.5605 17697TIP3 OH218195 8.618 11.837 13.176 0.2072 -0.3472 -0.2577 17697TIP3 H118196 8.691 11.885 13.138 -1.0303 -0.7962 -3.5215 17697TIP3 H218197 8.545 11.899 13.175 0.0648 -0.4543 1.2740 17698TIP3 OH218198 5.359 6.447 1.659 -0.1427 -0.0057 -0.6024 17698TIP3 H118199 5.390 6.408 1.741 -1.0147 -0.0095 -0.2618 17698TIP3 H218200 5.439 6.475 1.614 0.3867 -0.5883 -0.0477 17699TIP3 OH218201 0.542 6.241 10.043 0.0953 -0.1238 -0.0653 17699TIP3 H118202 0.599 6.294 10.099 0.2338 -2.1136 1.8072 17699TIP3 H218203 0.590 6.232 9.961 1.4459 0.1326 0.6615 17700TIP3 OH218204 9.570 1.608 10.769 0.0636 0.9042 -0.6552 17700TIP3 H118205 9.553 1.655 10.851 -1.7533 2.0891 -1.6286 17700TIP3 H218206 9.499 1.544 10.764 1.7490 -1.1038 -0.0125 17701TIP3 OH218207 12.237 9.666 2.109 -0.3250 0.0249 -0.5716 17701TIP3 H118208 12.155 9.706 2.078 -0.4757 0.3966 0.2968 17701TIP3 H218209 12.227 9.661 2.204 0.8624 0.5103 -0.4061 17702TIP3 OH218210 1.906 5.009 14.222 -0.4511 -0.5441 0.3704 17702TIP3 H118211 1.917 5.098 14.187 1.3006 -0.9172 -0.1250 17702TIP3 H218212 1.868 4.959 14.150 0.1596 -0.5764 0.0663 17703TIP3 OH218213 11.768 10.306 0.278 -0.4026 0.1366 -0.1515 17703TIP3 H118214 11.800 10.234 0.224 -1.4379 0.9890 -2.0088 17703TIP3 H218215 11.725 10.263 0.351 -2.0922 -1.2326 -1.8408 17704TIP3 OH218216 12.087 9.106 4.760 -0.1679 0.4273 -0.1121 17704TIP3 H118217 12.089 9.022 4.806 -1.1730 0.2471 -0.3678 17704TIP3 H218218 12.154 9.097 4.692 1.0036 0.5301 1.0100 17705TIP3 OH218219 10.132 11.053 12.256 0.2643 -0.2879 -0.1679 17705TIP3 H118220 10.070 11.114 12.215 -0.7182 -1.8638 -1.1371 17705TIP3 H218221 10.218 11.081 12.223 0.1693 2.0116 1.3020 17706TIP3 OH218222 7.399 10.293 2.160 -0.2080 0.2936 0.5197 17706TIP3 H118223 7.309 10.277 2.131 -0.5364 1.5621 0.8050 17706TIP3 H218224 7.395 10.288 2.255 -0.0481 0.6766 0.5491 17707TIP3 OH218225 10.647 8.091 10.894 -0.2674 0.0118 -0.0108 17707TIP3 H118226 10.669 8.035 10.969 -0.3437 0.2999 0.2280 17707TIP3 H218227 10.656 8.033 10.818 1.9992 0.2719 -0.0139 17708TIP3 OH218228 1.605 11.164 4.594 -0.1688 -0.5170 -0.1567 17708TIP3 H118229 1.672 11.130 4.654 -1.3476 -2.2446 0.2701 17708TIP3 H218230 1.636 11.141 4.507 1.3640 1.6595 -0.2618 17709TIP3 OH218231 2.349 0.461 11.603 0.3133 -0.2368 -0.2953 17709TIP3 H118232 2.300 0.539 11.629 -0.9543 -1.5138 1.3332 17709TIP3 H218233 2.286 0.406 11.557 0.6819 -1.1242 0.2297 17710TIP3 OH218234 11.475 8.239 12.117 -0.0487 0.2925 0.5550 17710TIP3 H118235 11.415 8.178 12.158 0.5953 0.9717 2.6549 17710TIP3 H218236 11.506 8.194 12.038 -0.6631 -1.4724 1.2770 17711TIP3 OH218237 3.211 5.684 10.401 -0.9275 0.0109 0.2020 17711TIP3 H118238 3.211 5.641 10.315 1.0418 -0.0725 0.1977 17711TIP3 H218239 3.263 5.626 10.457 -2.4440 -0.0902 1.5592 17712TIP3 OH218240 0.082 9.191 4.578 0.7593 0.0995 0.0970 17712TIP3 H118241 0.150 9.126 4.597 1.1725 -0.3895 -2.6852 17712TIP3 H218242 0.089 9.207 4.484 -0.0377 3.4257 0.4722 17713TIP3 OH218243 9.504 9.747 1.304 0.3399 0.3178 0.0198 17713TIP3 H118244 9.531 9.837 1.322 0.7152 0.2528 -0.1949 17713TIP3 H218245 9.507 9.740 1.209 -1.0647 0.4891 -0.0582 17714TIP3 OH218246 11.933 9.018 14.050 -0.3997 -0.1841 -0.4574 17714TIP3 H118247 11.961 8.985 14.136 -0.7459 -0.1849 -0.3455 17714TIP3 H218248 11.867 9.084 14.070 1.6666 2.0782 -0.5587 17715TIP3 OH218249 4.269 7.476 0.718 -0.3792 0.4378 0.2542 17715TIP3 H118250 4.177 7.450 0.720 -0.3989 0.4241 -0.6241 17715TIP3 H218251 4.266 7.571 0.702 -0.2211 0.2282 -1.0700 17716TIP3 OH218252 8.857 2.541 3.856 0.1691 -0.1450 0.1361 17716TIP3 H118253 8.906 2.623 3.863 -1.6111 1.1271 -1.3493 17716TIP3 H218254 8.772 2.560 3.896 0.5453 -2.1022 2.0830 17717TIP3 OH218255 7.559 5.801 10.865 0.0976 0.4570 -0.7960 17717TIP3 H118256 7.528 5.735 10.803 -1.5087 -0.9995 1.3748 17717TIP3 H218257 7.520 5.882 10.835 0.8787 0.1653 -2.6968 17718TIP3 OH218258 3.482 4.809 0.100 -0.8007 0.1348 0.1542 17718TIP3 H118259 3.535 4.854 0.034 -0.0480 1.0247 1.3279 17718TIP3 H218260 3.545 4.759 0.152 -1.3532 -0.3879 0.3336 17719TIP3 OH218261 0.264 0.902 12.560 -0.3444 -0.0777 -0.4262 17719TIP3 H118262 0.272 0.808 12.576 0.4934 -0.0147 -0.3976 17719TIP3 H218263 0.232 0.938 12.642 0.2753 -0.2190 -0.1188 17720TIP3 OH218264 0.729 7.325 8.533 -0.0085 0.1381 0.4664 17720TIP3 H118265 0.824 7.326 8.527 -0.0556 0.4389 -0.3593 17720TIP3 H218266 0.707 7.235 8.555 0.4652 0.0695 0.6649 17721TIP3 OH218267 6.849 0.265 5.699 0.2447 0.1886 -0.1865 17721TIP3 H118268 6.794 0.222 5.765 -1.0393 -0.2435 -1.4888 17721TIP3 H218269 6.862 0.354 5.734 1.9319 -0.7852 1.9518 17722TIP3 OH218270 3.260 4.427 12.890 0.0590 -0.4947 0.5968 17722TIP3 H118271 3.215 4.512 12.894 1.0430 0.2478 -1.8657 17722TIP3 H218272 3.352 4.449 12.881 0.2758 -1.7683 -0.6877 17723TIP3 OH218273 2.832 8.000 0.141 -0.2550 -0.6434 -0.0690 17723TIP3 H118274 2.784 8.074 0.105 -0.2771 -1.4210 -1.7416 17723TIP3 H218275 2.920 8.008 0.105 0.2268 -0.5184 1.0983 17724TIP3 OH218276 3.352 2.501 1.225 0.3942 0.3461 0.1113 17724TIP3 H118277 3.377 2.593 1.215 1.2581 0.0440 -0.7082 17724TIP3 H218278 3.419 2.464 1.282 2.0590 -0.5149 -2.2502 17725TIP3 OH218279 7.764 1.433 13.873 -0.2867 0.7223 -0.1249 17725TIP3 H118280 7.857 1.436 13.896 -0.6965 1.0007 1.6787 17725TIP3 H218281 7.762 1.403 13.782 1.6168 1.9785 -0.6421 17726TIP3 OH218282 9.113 4.608 11.829 -0.2320 0.6403 0.0689 17726TIP3 H118283 9.206 4.627 11.820 0.1476 -1.6373 -1.8265 17726TIP3 H218284 9.069 4.680 11.785 0.4293 2.6975 2.5292 17727TIP3 OH218285 2.800 11.252 2.239 -0.3742 -0.4846 -0.6082 17727TIP3 H118286 2.827 11.278 2.328 -1.1866 -1.0345 -0.1833 17727TIP3 H218287 2.851 11.309 2.181 1.6761 -1.4478 0.1335 17728TIP3 OH218288 7.613 2.108 1.321 0.8623 0.4034 0.4331 17728TIP3 H118289 7.546 2.084 1.257 0.6699 0.8745 0.4582 17728TIP3 H218290 7.641 2.024 1.358 -2.3693 0.3048 3.1270 17729TIP3 OH218291 7.164 3.441 10.838 -0.2647 0.1792 0.1273 17729TIP3 H118292 7.222 3.488 10.898 -0.0436 -3.1600 2.8311 17729TIP3 H218293 7.076 3.468 10.864 -0.1346 -0.6820 1.5754 17730TIP3 OH218294 8.640 10.034 11.087 0.0012 0.6386 -1.1445 17730TIP3 H118295 8.559 10.007 11.131 0.5503 -0.8878 -0.9958 17730TIP3 H218296 8.682 10.095 11.147 -0.5260 0.6123 -0.7473 17731TIP3 OH218297 10.197 9.063 13.179 -0.0493 -0.0514 0.1374 17731TIP3 H118298 10.242 9.084 13.261 0.9751 0.3090 -0.5061 17731TIP3 H218299 10.227 8.975 13.157 0.6072 0.3185 -0.4652 17732TIP3 OH218300 5.041 4.590 2.283 -0.0627 0.3365 -0.4874 17732TIP3 H118301 5.015 4.680 2.263 -0.6411 0.6813 1.5898 17732TIP3 H218302 5.068 4.593 2.374 1.4168 -1.3099 -0.8237 17733TIP3 OH218303 7.467 10.930 2.553 0.1269 0.6861 -0.2726 17733TIP3 H118304 7.396 10.954 2.493 -0.6087 0.4074 0.4729 17733TIP3 H218305 7.490 11.011 2.598 -1.0600 0.4131 0.8778 17734TIP3 OH218306 10.212 0.105 10.829 0.1362 0.1243 0.0352 17734TIP3 H118307 10.248 0.095 10.917 -0.7802 1.6577 0.6271 17734TIP3 H218308 10.260 0.179 10.792 2.4201 -2.1127 -1.8482 17735TIP3 OH218309 9.183 2.683 4.484 0.2021 0.7749 0.2807 17735TIP3 H118310 9.121 2.620 4.521 -1.9672 2.8461 0.3559 17735TIP3 H218311 9.262 2.631 4.469 -1.2445 -1.8129 0.9163 17736TIP3 OH218312 5.614 9.769 13.845 -0.1935 0.0777 0.6275 17736TIP3 H118313 5.601 9.864 13.854 -0.2163 0.3991 -2.1275 17736TIP3 H218314 5.706 9.760 13.821 -0.3028 -0.5766 0.4528 17737TIP3 OH218315 12.064 10.856 1.854 -0.0296 0.0981 0.0755 17737TIP3 H118316 12.060 10.947 1.884 -0.5416 -0.2737 1.1665 17737TIP3 H218317 12.019 10.857 1.770 1.8471 1.2480 -0.9969 17738TIP3 OH218318 5.857 10.480 1.726 0.2211 -0.1309 -0.0971 17738TIP3 H118319 5.926 10.425 1.689 -0.0394 -1.2891 1.0589 17738TIP3 H218320 5.845 10.446 1.815 -2.2303 -0.3828 -0.4579 17739TIP3 OH218321 12.242 6.697 2.302 0.2174 0.1113 -0.0920 17739TIP3 H118322 12.175 6.646 2.256 0.7488 0.6707 -1.5400 17739TIP3 H218323 12.247 6.657 2.388 -2.7507 0.6963 0.4678 17740TIP3 OH218324 4.070 4.277 4.232 -0.6100 -0.1204 0.1997 17740TIP3 H118325 4.007 4.346 4.209 -2.7459 -0.7980 3.3629 17740TIP3 H218326 4.146 4.324 4.266 -1.9640 0.7763 2.1501 17741TIP3 OH218327 0.396 2.439 5.825 -0.2562 0.3696 0.2481 17741TIP3 H118328 0.334 2.511 5.812 1.1414 1.3554 -1.2197 17741TIP3 H218329 0.392 2.388 5.744 -0.7795 -0.9026 1.0312 17742TIP3 OH218330 11.375 9.932 0.847 -0.3762 -0.2720 -0.5155 17742TIP3 H118331 11.376 9.838 0.828 2.5908 -0.2171 -1.0758 17742TIP3 H218332 11.333 9.939 0.933 0.7721 -2.2891 0.2576 17743TIP3 OH218333 8.778 1.363 2.845 -0.7244 0.0867 0.1025 17743TIP3 H118334 8.731 1.290 2.804 0.6537 0.2110 -1.7877 17743TIP3 H218335 8.845 1.388 2.782 0.9909 0.8465 2.1113 17744TIP3 OH218336 2.795 6.930 0.761 -0.1937 -0.0101 -0.4964 17744TIP3 H118337 2.889 6.923 0.780 -0.0995 -2.2752 -1.4804 17744TIP3 H218338 2.757 6.967 0.841 1.5108 1.0687 -0.1190 17745TIP3 OH218339 3.303 4.907 1.218 0.0771 0.0048 -0.0264 17745TIP3 H118340 3.312 4.835 1.281 0.1727 -1.7133 -1.8970 17745TIP3 H218341 3.213 4.939 1.231 0.0267 -0.4408 0.8222 17746TIP3 OH218342 0.761 7.312 0.872 0.3672 0.5263 0.9945 17746TIP3 H118343 0.727 7.302 0.783 0.8724 0.5966 0.7924 17746TIP3 H218344 0.696 7.367 0.916 0.3668 0.9117 0.5248 17747TIP3 OH218345 11.778 10.687 13.860 -0.7865 0.2538 -0.0444 17747TIP3 H118346 11.694 10.685 13.815 -1.4117 0.6933 1.0602 17747TIP3 H218347 11.841 10.660 13.794 -1.6956 0.6592 -1.1121 17748TIP3 OH218348 3.896 11.480 4.226 0.1963 0.7397 -0.9334 17748TIP3 H118349 3.969 11.418 4.235 0.6370 1.3621 -0.1480 17748TIP3 H218350 3.847 11.447 4.151 -0.9292 -1.9509 0.8050 17749TIP3 OH218351 7.687 2.116 12.513 -0.1431 -0.8130 -0.2041 17749TIP3 H118352 7.614 2.062 12.544 -0.0201 -1.1196 -0.4390 17749TIP3 H218353 7.765 2.068 12.539 -0.0141 -0.2497 0.4619 17750TIP3 OH218354 8.714 11.140 2.412 0.6525 0.1340 -0.0013 17750TIP3 H118355 8.707 11.058 2.460 1.5127 -0.0430 -0.1635 17750TIP3 H218356 8.690 11.118 2.322 -0.8682 0.4477 0.2957 17751TIP3 OH218357 3.904 6.756 1.033 0.4091 -0.7148 -0.3292 17751TIP3 H118358 3.886 6.812 0.958 0.9092 -0.5637 -0.3410 17751TIP3 H218359 3.976 6.700 1.005 -0.4834 -1.7994 -0.5316 17752TIP3 OH218360 1.133 1.041 12.904 0.6143 0.5117 0.2943 17752TIP3 H118361 1.043 1.026 12.873 0.8214 0.3088 -0.2132 17752TIP3 H218362 1.154 0.963 12.956 1.2739 -0.4884 -1.3875 17753TIP3 OH218363 6.086 4.914 13.617 0.3737 0.0911 0.3413 17753TIP3 H118364 6.131 4.987 13.660 -0.4974 1.5521 -1.0838 17753TIP3 H218365 5.996 4.919 13.649 0.1394 0.1049 -0.3025 17754TIP3 OH218366 5.509 1.279 13.361 0.3165 -0.2316 -0.0533 17754TIP3 H118367 5.596 1.247 13.386 0.1125 -0.4384 0.4004 17754TIP3 H218368 5.457 1.273 13.442 0.2505 1.1660 0.0303 17755TIP3 OH218369 8.302 4.794 3.403 -0.3524 0.0825 -0.2448 17755TIP3 H118370 8.243 4.860 3.368 0.6669 0.7052 -0.8436 17755TIP3 H218371 8.386 4.812 3.360 0.4619 -0.3120 1.1321 17756TIP3 OH218372 11.630 2.313 9.723 -0.3342 0.3730 0.3817 17756TIP3 H118373 11.558 2.340 9.665 0.1050 0.3039 -0.2050 17756TIP3 H218374 11.705 2.302 9.664 -0.4086 -1.8422 0.6238 17757TIP3 OH218375 2.382 4.639 9.804 0.7804 0.5995 0.4818 17757TIP3 H118376 2.298 4.608 9.771 2.3858 0.1195 -3.7952 17757TIP3 H218377 2.411 4.571 9.865 0.4610 -2.2178 -2.2743 17758TIP3 OH218378 6.314 1.842 3.018 0.3621 0.1019 0.2768 17758TIP3 H118379 6.282 1.845 2.928 -1.0786 0.1276 0.7675 17758TIP3 H218380 6.272 1.765 3.057 -1.9618 2.0625 1.9462 17759TIP3 OH218381 10.921 11.026 12.715 -0.5029 0.3870 0.4724 17759TIP3 H118382 10.970 11.101 12.681 -1.4777 1.2005 0.7828 17759TIP3 H218383 10.884 11.058 12.797 -1.1891 -0.3463 0.4581 17760TIP3 OH218384 3.197 2.024 3.434 0.4073 0.0996 -0.6819 17760TIP3 H118385 3.235 2.111 3.419 2.2441 -0.5089 0.0835 17760TIP3 H218386 3.142 2.009 3.357 1.0241 1.4342 -1.4370 17761TIP3 OH218387 7.681 12.257 13.684 -0.3649 -0.0028 0.7156 17761TIP3 H118388 7.746 12.252 13.614 -0.2917 -0.8345 0.8268 17761TIP3 H218389 7.716 0.061 13.744 -0.0470 0.1660 0.3579 17762TIP3 OH218390 6.717 9.147 12.828 0.5916 -0.1064 -0.3166 17762TIP3 H118391 6.713 9.117 12.919 2.0939 -0.8070 -0.4424 17762TIP3 H218392 6.626 9.167 12.805 -0.0321 -1.3971 0.8510 17763TIP3 OH218393 7.880 9.180 9.884 -0.9780 0.3682 0.0156 17763TIP3 H118394 7.908 9.262 9.842 -2.0103 1.2350 0.9544 17763TIP3 H218395 7.922 9.182 9.970 0.9995 -1.3187 -0.8263 17764TIP3 OH218396 6.535 4.210 14.130 -0.4659 0.5876 -0.4951 17764TIP3 H118397 6.490 4.234 14.211 -1.8556 -1.5926 -0.5398 17764TIP3 H218398 6.601 4.278 14.118 0.8056 0.2488 3.2561 17765TIP3 OH218399 5.950 12.021 4.225 -0.3523 -0.3829 0.3491 17765TIP3 H118400 5.873 12.056 4.181 -1.1088 0.9414 2.5368 17765TIP3 H218401 5.915 11.962 4.292 0.6464 -1.1711 0.2051 17766TIP3 OH218402 7.230 4.179 12.176 -0.1184 -0.2897 -0.0479 17766TIP3 H118403 7.218 4.272 12.161 0.2612 0.3410 2.9637 17766TIP3 H218404 7.141 4.144 12.183 -0.2938 0.3173 1.0110 17767TIP3 OH218405 1.439 9.385 11.760 -0.1207 -0.6411 0.3844 17767TIP3 H118406 1.469 9.469 11.793 -3.1450 0.4973 0.5659 17767TIP3 H218407 1.464 9.386 11.667 0.2793 0.2501 0.4878 17768TIP3 OH218408 7.808 10.031 10.634 0.0726 -0.2141 -1.0557 17768TIP3 H118409 7.768 10.078 10.560 -0.5426 -1.1008 -1.3063 17768TIP3 H218410 7.736 10.017 10.695 0.3004 -0.6210 -0.8796 17769TIP3 OH218411 3.357 11.324 2.369 -0.2116 -0.7487 0.0128 17769TIP3 H118412 3.319 11.381 2.435 -0.3913 0.9182 -1.4763 17769TIP3 H218413 3.452 11.330 2.383 -0.2560 -0.5662 0.2340 17770TIP3 OH218414 7.875 9.742 1.204 0.1917 0.1529 0.0692 17770TIP3 H118415 7.966 9.718 1.188 0.6386 -0.4662 2.9915 17770TIP3 H218416 7.867 9.745 1.299 -2.9206 -0.0329 -0.0734 17771TIP3 OH218417 10.883 7.748 5.158 0.0502 -0.5317 -0.5101 17771TIP3 H118418 10.813 7.740 5.092 0.5407 -2.4990 -0.8344 17771TIP3 H218419 10.870 7.835 5.195 -1.9290 -0.4379 -1.3001 17772TIP3 OH218420 12.180 4.318 13.714 -0.2180 -0.0495 0.0758 17772TIP3 H118421 12.197 4.412 13.704 2.0412 -0.6169 -2.8013 17772TIP3 H218422 12.252 4.286 13.769 -0.4064 -0.2244 0.2207 17773TIP3 OH218423 11.593 7.595 11.733 -0.4024 0.1274 0.0785 17773TIP3 H118424 11.639 7.546 11.802 -0.7781 0.7574 0.7912 17773TIP3 H218425 11.557 7.527 11.676 0.9455 -0.3932 -0.2059 17774TIP3 OH218426 8.108 8.291 9.756 0.0898 0.1457 -0.4974 17774TIP3 H118427 8.204 8.295 9.755 0.0347 2.6812 -0.7254 17774TIP3 H218428 8.081 8.378 9.785 -2.1682 -0.3990 -0.8211 17775TIP3 OH218429 4.403 8.162 1.045 0.0719 0.4339 -0.0432 17775TIP3 H118430 4.308 8.163 1.035 0.1203 1.2199 -0.5321 17775TIP3 H218431 4.425 8.070 1.058 -0.8305 0.3237 0.8833 17776TIP3 OH218432 9.868 7.581 1.776 0.2810 -0.2010 -0.1547 17776TIP3 H118433 9.923 7.657 1.791 0.8427 -0.5801 -0.2473 17776TIP3 H218434 9.927 7.506 1.790 -0.6620 -0.6590 1.5948 17777TIP3 OH218435 7.160 8.583 0.379 -0.3319 -0.3190 -0.4090 17777TIP3 H118436 7.242 8.559 0.422 0.9198 0.9544 -1.9504 17777TIP3 H218437 7.185 8.653 0.319 -2.6941 0.5614 -0.4413 17778TIP3 OH218438 4.359 3.622 0.273 0.3130 0.0226 -0.4303 17778TIP3 H118439 4.404 3.623 0.357 -0.6536 1.9812 0.1387 17778TIP3 H218440 4.423 3.589 0.210 1.3612 -0.5548 0.9149 17779TIP3 OH218441 4.920 4.128 3.109 -0.0382 0.6307 -0.2522 17779TIP3 H118442 4.943 4.219 3.090 -0.6411 0.8909 0.2309 17779TIP3 H218443 4.887 4.130 3.199 -1.8886 0.2611 -0.8753 17780TIP3 OH218444 4.484 4.733 1.132 -0.0298 0.2758 0.1365 17780TIP3 H118445 4.514 4.794 1.065 0.2521 1.1162 1.0187 17780TIP3 H218446 4.525 4.650 1.108 2.1913 1.1409 0.6907 17781TIP3 OH218447 7.585 6.770 0.522 -0.4853 0.0181 0.1342 17781TIP3 H118448 7.639 6.733 0.453 -1.7031 1.2526 -1.5620 17781TIP3 H218449 7.643 6.829 0.570 -0.1850 1.0288 -1.4165 17782TIP3 OH218450 9.582 7.964 11.171 0.2025 -0.4219 0.1953 17782TIP3 H118451 9.646 7.980 11.102 -1.9914 2.5865 -1.3705 17782TIP3 H218452 9.619 8.007 11.248 1.4429 -1.4602 0.2102 17783TIP3 OH218453 2.180 10.918 2.511 0.6329 -0.0804 0.1772 17783TIP3 H118454 2.150 10.900 2.600 -1.0008 0.5138 -0.2232 17783TIP3 H218455 2.275 10.924 2.519 0.4308 1.6479 2.2002 17784TIP3 OH218456 8.799 0.449 9.457 -0.3151 0.3152 0.0811 17784TIP3 H118457 8.734 0.405 9.401 0.4583 1.1734 -1.5721 17784TIP3 H218458 8.753 0.463 9.540 -1.6694 -0.6175 -0.4606 17785TIP3 OH218459 6.953 5.515 11.003 -0.5058 -0.1805 0.7179 17785TIP3 H118460 6.902 5.436 11.016 -1.5936 0.4848 0.6388 17785TIP3 H218461 7.010 5.521 11.080 -0.2816 -1.1195 0.6331 17786TIP3 OH218462 6.851 0.244 13.200 -0.4380 -0.2627 0.0511 17786TIP3 H118463 6.799 0.267 13.277 -1.8240 -1.9385 -0.3128 17786TIP3 H218464 6.804 0.285 13.127 -0.2775 -0.3575 -0.1047 17787TIP3 OH218465 3.941 9.652 12.313 -0.3291 0.1293 0.8073 17787TIP3 H118466 3.957 9.645 12.407 2.5148 0.3912 0.4329 17787TIP3 H218467 4.023 9.689 12.277 -1.5545 0.6568 -1.6881 17788TIP3 OH218468 9.821 0.112 0.647 -0.0018 0.2660 -0.5784 17788TIP3 H118469 9.916 0.106 0.639 0.0548 0.6636 -0.2782 17788TIP3 H218470 9.788 0.088 0.561 0.2718 -1.7595 -0.1572 17789TIP3 OH218471 11.367 8.663 14.229 -0.2105 0.7816 -0.7419 17789TIP3 H118472 11.444 8.657 0.053 -1.0083 0.5494 0.3437 17789TIP3 H218473 11.349 8.757 14.223 0.0208 0.8222 -0.8265 17790TIP3 OH218474 10.190 3.992 1.914 0.5110 -0.0541 0.1555 17790TIP3 H118475 10.181 4.087 1.916 0.5415 -0.0212 -0.7284 17790TIP3 H218476 10.282 3.977 1.893 0.6140 -0.2922 0.7459 17791TIP3 OH218477 8.130 0.947 4.537 -0.2195 0.2297 -0.8105 17791TIP3 H118478 8.044 0.974 4.504 -1.9775 -1.2481 2.1420 17791TIP3 H218479 8.146 1.003 4.613 1.2861 0.2512 -1.1190 17792TIP3 OH218480 4.753 9.042 10.164 -0.0170 0.7908 -0.2008 17792TIP3 H118481 4.682 9.015 10.105 -1.2545 -0.4754 1.7638 17792TIP3 H218482 4.751 9.138 10.161 -2.5269 0.8317 0.5174 17793TIP3 OH218483 4.778 1.796 5.277 -0.4495 0.1109 0.6144 17793TIP3 H118484 4.755 1.839 5.359 -0.2831 0.6599 0.3808 17793TIP3 H218485 4.721 1.836 5.211 -1.8174 -1.5465 0.7156 17794TIP3 OH218486 10.494 1.400 9.746 -1.0322 0.1598 0.0470 17794TIP3 H118487 10.427 1.442 9.799 -1.5005 -2.3723 1.5975 17794TIP3 H218488 10.445 1.346 9.684 -0.4916 -1.0235 0.6128 17795TIP3 OH218489 7.517 10.474 12.895 0.1411 -0.3145 -0.2321 17795TIP3 H118490 7.489 10.564 12.879 1.0080 0.2012 0.9591 17795TIP3 H218491 7.450 10.438 12.952 0.7513 0.2333 0.8781 17796TIP3 OH218492 5.663 2.448 10.272 -0.2357 -0.4251 0.2312 17796TIP3 H118493 5.582 2.467 10.319 -0.1557 -0.5523 0.4188 17796TIP3 H218494 5.692 2.363 10.306 0.4836 0.0577 0.8532 17797TIP3 OH218495 9.591 0.518 10.673 0.0778 -0.2600 -0.3440 17797TIP3 H118496 9.571 0.508 10.766 2.8828 1.2517 0.5365 17797TIP3 H218497 9.662 0.455 10.657 -1.7370 -1.9876 -2.0620 17798TIP3 OH218498 7.672 8.413 10.531 -0.1581 -0.4523 0.2492 17798TIP3 H118499 7.653 8.428 10.438 -1.8175 0.3921 0.6810 17798TIP3 H218500 7.588 8.427 10.574 0.6875 -0.4004 1.9344 17799TIP3 OH218501 9.153 1.992 12.714 0.2645 -0.3441 -0.7177 17799TIP3 H118502 9.150 2.080 12.751 -2.0969 -0.4382 -0.5816 17799TIP3 H218503 9.235 1.955 12.747 -0.1310 0.7641 1.6712 17800TIP3 OH218504 3.619 10.280 0.156 -0.2252 0.0590 0.1337 17800TIP3 H118505 3.701 10.233 0.171 0.5434 1.4871 0.5713 17800TIP3 H218506 3.571 10.272 0.239 -0.1606 -0.0588 0.1602 17801TIP3 OH218507 0.107 8.983 10.384 0.6517 -1.1719 -0.3417 17801TIP3 H118508 0.148 9.061 10.347 -1.5616 -0.0269 -0.5726 17801TIP3 H218509 0.045 8.954 10.317 -2.5754 0.2200 1.7372 17802TIP3 OH218510 7.858 6.132 0.285 -0.0703 0.1013 0.8784 17802TIP3 H118511 7.928 6.102 0.343 1.2586 1.4238 0.0416 17802TIP3 H218512 7.904 6.178 0.214 -1.5082 -2.0579 -1.6821 17803TIP3 OH218513 10.376 0.064 4.346 0.5490 -0.1527 0.4248 17803TIP3 H118514 10.471 0.063 4.358 1.0009 1.7729 -2.0637 17803TIP3 H218515 10.348 0.145 4.389 0.1122 -0.4488 0.7005 17804TIP3 OH218516 11.916 5.806 8.685 0.0521 0.5004 0.2123 17804TIP3 H118517 11.944 5.787 8.596 -0.5491 1.4166 -0.1859 17804TIP3 H218518 11.831 5.763 8.693 0.2551 0.1443 0.4525 17805TIP3 OH218519 5.684 8.068 5.378 -0.2106 -0.0686 0.0362 17805TIP3 H118520 5.610 8.122 5.349 0.1598 -1.2332 -3.4994 17805TIP3 H218521 5.646 7.983 5.397 -0.1691 0.1834 1.3477 17806TIP3 OH218522 12.007 8.382 0.120 -0.4209 0.1438 -0.0656 17806TIP3 H118523 11.961 8.302 0.147 0.8875 -0.7521 -0.3668 17806TIP3 H218524 12.041 8.419 0.201 -0.7097 0.1939 0.0346 17807TIP3 OH218525 10.704 8.568 8.619 0.3216 -0.6467 0.1760 17807TIP3 H118526 10.656 8.590 8.699 1.4081 -1.9735 1.2379 17807TIP3 H218527 10.668 8.484 8.591 0.7521 -0.7534 -0.0699 17808TIP3 OH218528 1.287 1.075 11.197 -0.4062 0.3670 0.6190 17808TIP3 H118529 1.327 0.991 11.176 1.3023 1.2726 0.0274 17808TIP3 H218530 1.253 1.064 11.286 1.1245 -0.5164 1.1456 17809TIP3 OH218531 5.915 9.481 1.928 -0.2145 0.1099 0.2911 17809TIP3 H118532 5.962 9.449 1.851 1.9500 2.3481 0.5595 17809TIP3 H218533 5.884 9.402 1.972 1.0281 -1.3598 -1.3382 17810TIP3 OH218534 7.985 1.138 11.041 -0.3040 -0.5600 0.1436 17810TIP3 H118535 7.904 1.188 11.049 0.2738 0.4923 -0.3671 17810TIP3 H218536 8.005 1.140 10.947 0.7423 -0.0924 0.3635 17811TIP3 OH218537 10.314 3.083 0.343 0.2354 -0.2123 0.0656 17811TIP3 H118538 10.375 3.013 0.365 0.0647 0.2461 2.2174 17811TIP3 H218539 10.227 3.044 0.357 -0.0248 -0.6665 -2.3588 17812TIP3 OH218540 7.400 0.499 3.679 0.0528 -0.0393 -0.3171 17812TIP3 H118541 7.358 0.449 3.610 -0.5197 0.7736 -0.5772 17812TIP3 H218542 7.420 0.435 3.747 2.2380 -1.2002 -1.9097 17813TIP3 OH218543 9.590 1.900 4.503 -0.4508 -0.5117 0.3859 17813TIP3 H118544 9.599 1.847 4.582 -0.5554 -0.0545 0.7140 17813TIP3 H218545 9.569 1.838 4.434 -1.5601 -0.7934 0.9521 17814TIP3 OH218546 6.852 8.775 0.823 0.6822 -0.2281 0.4809 17814TIP3 H118547 6.783 8.816 0.771 1.3712 -0.3056 -0.5317 17814TIP3 H218548 6.835 8.803 0.913 0.3419 1.1827 0.0081 17815TIP3 OH218549 12.107 10.749 14.223 0.3687 -0.2553 0.3092 17815TIP3 H118550 12.047 10.693 0.040 0.9902 -0.4809 0.8260 17815TIP3 H218551 12.058 10.772 14.145 -0.5856 -0.0108 0.9553 17816TIP3 OH218552 9.511 6.974 1.323 -0.4488 -0.2024 -0.1095 17816TIP3 H118553 9.568 7.022 1.384 -1.8702 -0.9081 1.9053 17816TIP3 H218554 9.497 7.035 1.251 0.2390 1.2343 0.9078 17817TIP3 OH218555 0.542 4.065 2.370 -0.3987 -0.7583 0.4670 17817TIP3 H118556 0.559 4.046 2.462 2.2075 -1.2438 -0.0275 17817TIP3 H218557 0.595 4.000 2.322 -1.0147 0.0195 -1.3578 17818TIP3 OH218558 6.681 1.331 12.317 0.3104 -0.0613 -0.6543 17818TIP3 H118559 6.600 1.313 12.270 0.2369 0.1705 -0.6177 17818TIP3 H218560 6.673 1.282 12.399 -1.2319 2.4444 0.8416 17819TIP3 OH218561 8.493 5.766 10.462 0.0358 -0.3915 -0.2898 17819TIP3 H118562 8.425 5.739 10.524 -1.3828 0.2065 -1.5246 17819TIP3 H218563 8.539 5.685 10.441 1.8205 -0.3648 2.8915 17820TIP3 OH218564 6.576 1.160 12.746 -0.7627 0.0607 -0.2981 17820TIP3 H118565 6.666 1.169 12.715 -0.9851 -0.7541 -1.2125 17820TIP3 H218566 6.585 1.144 12.840 -0.0008 0.7923 -0.2321 17821TIP3 OH218567 7.704 11.143 4.965 -0.5047 -0.4509 -0.3170 17821TIP3 H118568 7.752 11.198 5.026 -0.3862 -0.2045 -0.6301 17821TIP3 H218569 7.770 11.084 4.929 -0.5751 -0.5992 -0.2042 17822TIP3 OH218570 8.946 11.561 13.630 0.1893 -0.0414 0.0646 17822TIP3 H118571 8.928 11.592 13.541 2.1377 0.1138 -0.3169 17822TIP3 H218572 8.965 11.641 13.679 2.6607 -0.3353 -0.2942 17823TIP3 OH218573 10.106 2.010 1.738 0.6644 -0.1187 0.1411 17823TIP3 H118574 10.101 1.926 1.692 1.2031 -1.1191 1.8285 17823TIP3 H218575 10.032 2.008 1.798 1.7878 -0.2597 1.5567 17824TIP3 OH218576 3.734 6.517 7.303 -0.0121 0.1924 -0.2154 17824TIP3 H118577 3.694 6.600 7.329 1.7581 1.0710 -0.1077 17824TIP3 H218578 3.825 6.525 7.332 0.1448 -1.8972 -0.0114 17825TIP3 OH218579 4.674 11.728 3.984 -0.1322 -0.0008 0.0787 17825TIP3 H118580 4.636 11.666 3.922 -2.5241 -0.0592 1.4829 17825TIP3 H218581 4.660 11.814 3.943 2.2251 -0.2208 -1.3722 17826TIP3 OH218582 10.372 1.601 4.235 0.0444 0.0887 -0.5039 17826TIP3 H118583 10.323 1.668 4.283 0.4270 -0.2040 0.3229 17826TIP3 H218584 10.308 1.563 4.174 -0.1387 1.2845 -1.0754 17827TIP3 OH218585 8.620 3.286 1.665 -0.4223 0.1602 -0.3043 17827TIP3 H118586 8.641 3.378 1.685 1.9291 -0.2564 -0.6064 17827TIP3 H218587 8.597 3.287 1.572 0.2659 0.3637 -0.4796 17828TIP3 OH218588 5.829 4.765 2.075 -0.1247 -0.0598 0.3411 17828TIP3 H118589 5.794 4.755 2.163 0.4903 -2.2988 0.3873 17828TIP3 H218590 5.752 4.776 2.019 -0.5722 0.3144 1.0269 17829TIP3 OH218591 2.173 9.582 2.325 0.4667 0.6909 0.5465 17829TIP3 H118592 2.122 9.577 2.406 0.3853 2.0874 0.6022 17829TIP3 H218593 2.107 9.584 2.255 0.5091 0.4298 0.4983 17830TIP3 OH218594 10.843 2.021 13.209 -0.5772 -0.3923 -0.3686 17830TIP3 H118595 10.768 1.965 13.191 -0.2902 -0.5808 -1.0347 17830TIP3 H218596 10.846 2.029 13.304 0.8307 -3.5474 -0.0260 17831TIP3 OH218597 5.839 5.485 4.871 0.6095 0.3429 0.4967 17831TIP3 H118598 5.771 5.473 4.937 0.7205 1.3771 0.8199 17831TIP3 H218599 5.920 5.491 4.922 1.1457 -2.0113 0.0583 17832TIP3 OH218600 8.927 2.751 11.774 -0.3889 0.0969 -0.0639 17832TIP3 H118601 8.894 2.662 11.789 -0.1289 -0.1935 -1.1291 17832TIP3 H218602 8.853 2.798 11.737 -0.4065 0.2152 0.1192 17833TIP3 OH218603 3.004 8.110 11.280 0.3117 -0.3652 -0.1702 17833TIP3 H118604 3.011 8.027 11.234 -0.2764 -0.7746 0.4640 17833TIP3 H218605 3.087 8.121 11.325 -0.4864 -1.8526 1.7879 17834TIP3 OH218606 9.457 1.906 0.640 0.2639 -0.2419 -0.0440 17834TIP3 H118607 9.394 1.978 0.631 0.5589 0.2293 1.3527 17834TIP3 H218608 9.424 1.856 0.715 2.0363 0.5417 1.3069 17835TIP3 OH218609 11.568 6.725 0.923 -1.0010 0.0455 0.1765 17835TIP3 H118610 11.624 6.768 0.987 0.3541 -1.5257 0.1022 17835TIP3 H218611 11.629 6.681 0.863 -2.2845 -0.4739 -0.8006 17836TIP3 OH218612 5.854 7.166 3.550 -0.0054 -0.1032 0.0071 17836TIP3 H118613 5.916 7.149 3.479 1.9212 1.3796 1.2096 17836TIP3 H218614 5.783 7.216 3.509 -0.1874 -1.3665 -1.3037 17837TIP3 OH218615 1.715 4.011 10.006 -0.1532 0.1922 -0.2771 17837TIP3 H118616 1.622 3.991 10.010 0.1309 -1.2461 -0.4645 17837TIP3 H218617 1.759 3.931 10.033 1.0472 0.7021 -0.6129 17838TIP3 OH218618 3.019 0.990 4.025 0.7498 0.0327 0.7685 17838TIP3 H118619 3.044 1.021 4.112 0.0372 -0.3638 1.1229 17838TIP3 H218620 2.992 0.899 4.039 1.6515 -0.3777 -0.0489 17839TIP3 OH218621 9.998 0.012 12.588 -0.4917 -0.3321 -0.0471 17839TIP3 H118622 10.062 0.058 12.533 -0.2404 0.4342 0.8421 17839TIP3 H218623 10.052 12.223 12.650 -0.7442 -2.6394 -1.5670 17840TIP3 OH218624 8.759 9.068 11.607 -0.3339 0.1854 0.1450 17840TIP3 H118625 8.767 8.972 11.611 0.8015 0.1996 -1.0404 17840TIP3 H218626 8.723 9.085 11.521 2.0947 0.9082 -0.8110 17841TIP3 OH218627 1.927 9.229 3.905 -0.0604 0.3378 -0.2644 17841TIP3 H118628 1.944 9.322 3.923 -1.2779 0.6771 -0.7371 17841TIP3 H218629 1.911 9.190 3.991 1.0796 0.4062 0.0016 17842TIP3 OH218630 9.045 9.833 13.526 0.3270 0.3025 0.4537 17842TIP3 H118631 9.057 9.748 13.484 3.0583 0.3629 0.9518 17842TIP3 H218632 9.099 9.829 13.605 0.6520 2.5576 0.4126 17843TIP3 OH218633 2.229 0.051 11.935 0.1119 0.6588 -0.4225 17843TIP3 H118634 2.147 0.002 11.931 0.3880 -0.1552 2.1301 17843TIP3 H218635 2.213 0.128 11.881 -2.0461 0.1152 -0.6713 17844TIP3 OH218636 11.327 4.729 10.304 -0.5495 -0.0857 -0.0162 17844TIP3 H118637 11.307 4.820 10.281 0.3742 -0.2355 -1.6045 17844TIP3 H218638 11.317 4.682 10.222 1.9028 -0.8817 0.0520 17845TIP3 OH218639 3.134 10.303 13.690 0.4263 -0.1480 -0.1918 17845TIP3 H118640 3.176 10.389 13.696 -1.6106 0.9633 -0.7198 17845TIP3 H218641 3.159 10.258 13.770 1.5146 0.9455 0.1112 17846TIP3 OH218642 9.809 9.784 10.853 0.1925 0.3070 -0.3685 17846TIP3 H118643 9.822 9.731 10.774 -5.3890 0.1932 -1.6658 17846TIP3 H218644 9.798 9.719 10.923 1.1680 0.1889 -0.3219 17847TIP3 OH218645 5.372 8.231 3.913 0.8719 -0.3414 -0.4980 17847TIP3 H118646 5.426 8.164 3.871 -0.5627 -1.7592 -0.1912 17847TIP3 H218647 5.370 8.303 3.851 0.1578 -1.7224 -2.1765 17848TIP3 OH218648 0.209 1.224 3.453 0.3469 -0.0307 0.7513 17848TIP3 H118649 0.241 1.150 3.401 -2.9622 -0.3741 -1.0282 17848TIP3 H218650 0.252 1.300 3.416 -0.2298 -0.5310 -1.0235 17849TIP3 OH218651 2.218 0.554 12.707 -0.3218 -0.4662 0.0142 17849TIP3 H118652 2.239 0.648 12.701 -0.8060 -0.3935 -0.6891 17849TIP3 H218653 2.135 0.551 12.754 -1.1904 -0.4028 -1.4436 17850TIP3 OH218654 3.989 2.342 2.587 -1.0733 -0.7866 -0.0158 17850TIP3 H118655 4.002 2.421 2.536 -0.9228 -1.4866 -1.0927 17850TIP3 H218656 4.078 2.310 2.605 -1.1413 -1.1429 -0.2937 17851TIP3 OH218657 6.300 7.882 13.582 0.3378 -0.0753 -0.1999 17851TIP3 H118658 6.330 7.973 13.581 -1.5337 0.5762 -1.4553 17851TIP3 H218659 6.331 7.846 13.499 -0.6117 0.0258 -0.6098 17852TIP3 OH218660 4.125 5.107 9.688 0.1376 -0.1615 -0.3286 17852TIP3 H118661 4.037 5.110 9.726 0.3978 0.8881 0.2408 17852TIP3 H218662 4.183 5.104 9.764 0.6032 -1.0586 -0.7022 17853TIP3 OH218663 1.400 1.318 12.087 -0.4124 0.2715 -0.0631 17853TIP3 H118664 1.337 1.366 12.140 2.5897 0.5906 3.6348 17853TIP3 H218665 1.409 1.234 12.131 1.9090 0.3810 -0.2048 17854TIP3 OH218666 5.530 8.321 12.001 0.0926 0.5892 0.2410 17854TIP3 H118667 5.536 8.385 11.931 0.1383 1.6115 1.1528 17854TIP3 H218668 5.530 8.236 11.957 0.0135 1.2149 -0.9853 17855TIP3 OH218669 9.237 0.046 10.755 0.0371 0.5525 0.1316 17855TIP3 H118670 9.158 0.079 10.798 -1.2187 -1.6591 -0.2642 17855TIP3 H218671 9.219 12.213 10.743 1.9566 0.3514 -1.6944 17856TIP3 OH218672 9.188 5.592 12.669 -0.3101 0.2391 -0.2132 17856TIP3 H118673 9.185 5.678 12.710 -0.3789 -0.4080 1.2090 17856TIP3 H218674 9.115 5.544 12.709 -1.5618 0.1289 -2.4651 17857TIP3 OH218675 8.678 2.057 11.427 0.1962 0.8707 -0.1665 17857TIP3 H118676 8.626 2.119 11.374 0.2072 1.6249 0.6753 17857TIP3 H218677 8.615 2.022 11.490 0.7662 2.1290 1.1543 17858TIP3 OH218678 5.290 6.328 0.765 0.4721 0.0591 -0.4474 17858TIP3 H118679 5.357 6.382 0.807 0.3412 -0.7004 0.7956 17858TIP3 H218680 5.289 6.357 0.674 0.5084 2.0314 0.1320 17859TIP3 OH218681 4.180 0.198 3.345 0.2977 -0.0769 -0.0036 17859TIP3 H118682 4.225 0.234 3.269 1.2304 -3.3629 -1.1812 17859TIP3 H218683 4.127 0.127 3.310 0.2382 -1.2742 2.3062 17860TIP3 OH218684 11.736 11.480 0.230 -0.2105 -0.3922 0.5590 17860TIP3 H118685 11.789 11.558 0.221 0.7861 -0.9162 1.5935 17860TIP3 H218686 11.794 11.408 0.206 -1.1800 -0.8136 -0.5926 17861TIP3 OH218687 5.994 9.011 3.032 -0.5477 -0.4656 0.1249 17861TIP3 H118688 6.075 9.059 3.016 -1.1496 0.4531 -0.2744 17861TIP3 H218689 6.016 8.919 3.015 0.3612 -0.2077 -0.1410 17862TIP3 OH218690 1.554 10.068 0.718 -0.4673 0.7866 0.0344 17862TIP3 H118691 1.579 10.071 0.811 -0.3181 -1.0302 0.0860 17862TIP3 H218692 1.460 10.052 0.720 0.0139 -2.7940 -0.0127 17863TIP3 OH218693 8.423 2.445 9.928 -0.8787 0.8878 -0.6322 17863TIP3 H118694 8.446 2.494 9.849 -1.9476 1.9295 -0.3343 17863TIP3 H218695 8.469 2.362 9.919 -2.1602 0.3552 -3.0944 17864TIP3 OH218696 12.119 8.506 0.346 -0.3685 0.1144 -0.5118 17864TIP3 H118697 12.214 8.490 0.340 -0.4184 -0.5889 0.3378 17864TIP3 H218698 12.099 8.497 0.439 -1.2026 0.7004 -0.6271 17865TIP3 OH218699 8.261 8.426 11.594 0.2657 -0.4356 0.5779 17865TIP3 H118700 8.348 8.440 11.633 1.0088 -0.4185 -1.0056 17865TIP3 H218701 8.279 8.375 11.515 -1.2661 -1.1118 0.6476 17866TIP3 OH218702 3.455 9.681 8.924 -0.5340 -0.0923 -0.1261 17866TIP3 H118703 3.532 9.646 8.879 -1.2366 -2.1162 0.1374 17866TIP3 H218704 3.481 9.686 9.016 -0.6879 -0.7641 -0.0388 17867TIP3 OH218705 11.825 6.406 10.613 0.8318 0.1454 -0.0179 17867TIP3 H118706 11.841 6.492 10.650 -0.1084 0.4291 -0.2477 17867TIP3 H218707 11.819 6.348 10.689 -0.4719 0.6180 0.2590 17868TIP3 OH218708 3.745 8.784 13.418 -0.0765 0.1828 -0.0070 17868TIP3 H118709 3.702 8.827 13.344 -0.5953 -0.4175 -0.0609 17868TIP3 H218710 3.806 8.850 13.452 -0.8788 0.9628 -0.0618 17869TIP3 OH218711 5.945 11.284 0.555 0.3359 -0.6463 -0.3736 17869TIP3 H118712 5.953 11.368 0.510 0.2362 -1.1684 -1.4099 17869TIP3 H218713 5.910 11.225 0.488 1.5388 -1.7986 -0.0229 17870TIP3 OH218714 3.736 8.401 5.095 -0.0162 0.1580 -0.2542 17870TIP3 H118715 3.676 8.392 5.169 -0.2744 -0.1552 -0.4970 17870TIP3 H218716 3.782 8.317 5.091 -0.8882 -0.2993 -1.1974 17871TIP3 OH218717 0.894 9.452 3.637 0.7574 0.4153 0.3162 17871TIP3 H118718 0.978 9.407 3.628 0.0005 -1.0269 0.1974 17871TIP3 H218719 0.912 9.542 3.611 2.3903 0.2762 0.8418 17872TIP3 OH218720 5.431 1.077 10.577 0.1510 -0.0814 0.4524 17872TIP3 H118721 5.489 1.014 10.620 -0.5651 -1.3665 -0.3703 17872TIP3 H218722 5.487 1.151 10.555 1.3749 -1.0769 0.1101 17873TIP3 OH218723 3.579 11.791 10.023 -0.5549 0.4416 -0.3396 17873TIP3 H118724 3.586 11.816 9.931 -0.5736 0.7509 -0.2588 17873TIP3 H218725 3.636 11.853 10.069 0.0806 -0.2139 -0.2247 17874TIP3 OH218726 8.167 5.647 11.337 -0.2414 0.0681 0.3139 17874TIP3 H118727 8.200 5.557 11.341 -0.3426 -0.3089 -3.3545 17874TIP3 H218728 8.236 5.700 11.376 1.3231 -1.3525 -0.3824 17875TIP3 OH218729 10.539 8.227 11.353 0.6913 0.2573 -0.0416 17875TIP3 H118730 10.464 8.214 11.294 0.0423 0.0391 0.8107 17875TIP3 H218731 10.518 8.174 11.430 2.0175 -0.2824 -0.0380 17876TIP3 OH218732 5.028 7.909 13.163 -0.2380 0.1608 0.3837 17876TIP3 H118733 4.944 7.884 13.124 0.6437 -2.9443 0.2581 17876TIP3 H218734 5.021 7.881 13.254 0.7579 -0.3657 0.3051 17877TIP3 OH218735 1.633 7.419 14.017 -0.0737 0.9418 -0.1374 17877TIP3 H118736 1.622 7.479 13.944 -0.5306 1.4856 0.3741 17877TIP3 H218737 1.728 7.412 14.028 -0.0105 1.1192 -0.5667 17878TIP3 OH218738 9.315 11.301 4.126 -0.3200 0.0159 -0.2530 17878TIP3 H118739 9.253 11.304 4.054 0.4068 1.4221 -0.8502 17878TIP3 H218740 9.362 11.385 4.122 1.3843 -0.8517 0.3771 17879TIP3 OH218741 10.784 2.315 9.852 0.4054 -0.3532 -0.2351 17879TIP3 H118742 10.868 2.358 9.838 -0.0315 0.4908 -0.3044 17879TIP3 H218743 10.753 2.350 9.936 -0.0643 -0.3475 -0.4071 17880TIP3 OH218744 11.081 0.795 1.063 -0.2658 0.0854 1.1462 17880TIP3 H118745 11.163 0.810 1.016 0.0288 1.7505 2.1197 17880TIP3 H218746 11.099 0.720 1.119 -0.3110 -1.2981 -0.6056 17881TIP3 OH218747 6.886 8.456 3.093 0.2510 -0.4094 0.2068 17881TIP3 H118748 6.793 8.462 3.074 0.0515 0.0745 1.2683 17881TIP3 H218749 6.929 8.483 3.012 -0.4939 -1.5567 -0.6146 17882TIP3 OH218750 4.766 0.062 13.209 0.0218 -0.1684 -0.7645 17882TIP3 H118751 4.741 0.132 13.270 2.1687 0.3501 -0.3959 17882TIP3 H218752 4.778 12.247 13.264 2.5468 0.4425 -0.3407 17883TIP3 OH218753 5.222 0.834 1.716 -0.1800 0.3729 -0.3306 17883TIP3 H118754 5.245 0.760 1.659 1.0790 -0.3723 1.0798 17883TIP3 H218755 5.128 0.847 1.701 -0.6993 -2.2004 0.1196 17884TIP3 OH218756 3.131 0.669 1.064 -0.5129 0.1887 0.0890 17884TIP3 H118757 3.226 0.669 1.054 -0.4742 -2.2920 -0.1198 17884TIP3 H218758 3.117 0.635 1.153 -1.2168 -0.0599 -0.1147 17885TIP3 OH218759 10.724 7.002 13.946 -0.1687 -0.4893 -0.1759 17885TIP3 H118760 10.760 6.914 13.959 -2.8219 -1.7345 -0.5107 17885TIP3 H218761 10.752 7.051 14.024 0.9355 -1.7655 0.2726 17886TIP3 OH218762 11.492 8.817 3.513 0.3552 0.2565 -0.3831 17886TIP3 H118763 11.451 8.872 3.446 0.1516 1.8638 1.0006 17886TIP3 H218764 11.583 8.846 3.516 -0.3559 2.6953 2.3088 17887TIP3 OH218765 2.760 10.515 9.106 -0.1989 0.1663 0.6452 17887TIP3 H118766 2.745 10.487 9.196 -0.4549 -3.0668 -0.2436 17887TIP3 H218767 2.820 10.449 9.070 0.2494 1.6012 -1.4342 17888TIP3 OH218768 5.104 6.446 10.440 0.3553 -0.0990 0.1223 17888TIP3 H118769 5.060 6.506 10.500 -0.3618 0.4508 -0.9278 17888TIP3 H218770 5.070 6.360 10.463 -0.5161 0.2030 -0.0074 17889TIP3 OH218771 0.064 9.118 9.837 -0.3000 0.5460 0.3324 17889TIP3 H118772 0.016 9.084 9.913 -1.2772 0.0521 -0.4841 17889TIP3 H218773 12.258 9.161 9.784 -0.0433 -0.9354 -1.2730 17890TIP3 OH218774 9.002 7.601 9.964 -0.6469 -0.3474 -0.2620 17890TIP3 H118775 9.064 7.529 9.973 -1.0793 -1.0367 -2.2687 17890TIP3 H218776 8.949 7.597 10.043 -0.0299 -1.6082 0.1147 17891TIP3 OH218777 2.980 5.816 10.442 -0.1048 -0.9397 -0.2009 17891TIP3 H118778 3.063 5.771 10.456 0.5109 -0.2917 -1.6038 17891TIP3 H218779 2.984 5.846 10.351 -0.8523 1.1924 0.4149 17892TIP3 OH218780 8.862 1.091 9.753 -0.1776 0.4217 -0.0740 17892TIP3 H118781 8.800 1.020 9.772 1.5185 -2.2657 -3.3866 17892TIP3 H218782 8.937 1.072 9.808 -0.5219 0.9290 0.5776 17893TIP3 OH218783 2.645 4.397 12.612 -0.0391 -0.4822 -0.1584 17893TIP3 H118784 2.662 4.441 12.695 -0.8259 0.6287 -0.5601 17893TIP3 H218785 2.726 4.350 12.591 0.6752 0.4495 0.4907 17894TIP3 OH218786 10.792 11.123 11.864 -0.4555 -0.0821 -0.4964 17894TIP3 H118787 10.785 11.076 11.947 0.1390 -0.4367 -0.6476 17894TIP3 H218788 10.870 11.178 11.874 1.9366 -2.8895 -2.1616 17895TIP3 OH218789 0.803 1.544 14.165 0.8321 0.2365 -0.3406 17895TIP3 H118790 0.771 1.618 14.114 -0.2976 -0.8382 -1.2299 17895TIP3 H218791 0.843 1.584 0.009 -1.3175 1.7359 0.0886 17896TIP3 OH218792 4.602 11.961 2.305 -0.0638 0.0476 0.3593 17896TIP3 H118793 4.562 11.960 2.392 -0.5452 0.1646 0.1412 17896TIP3 H218794 4.655 12.040 2.304 2.1874 -1.3258 1.5362 17897TIP3 OH218795 9.643 12.179 4.512 -0.2479 -0.7464 -0.0419 17897TIP3 H118796 9.717 12.205 4.457 -0.7063 0.7627 0.0084 17897TIP3 H218797 9.616 12.260 4.555 -0.8808 -1.6104 1.2206 17898TIP3 OH218798 5.238 5.587 1.121 0.0683 -0.0184 -0.2472 17898TIP3 H118799 5.143 5.603 1.113 -0.0058 -1.3086 -2.4494 17898TIP3 H218800 5.271 5.590 1.032 2.3132 1.2403 0.5387 17899TIP3 OH218801 9.711 2.403 5.565 0.3023 0.1529 0.5198 17899TIP3 H118802 9.684 2.479 5.615 -0.6373 2.2313 -2.8360 17899TIP3 H218803 9.646 2.395 5.495 2.2729 -1.5749 -1.2786 17900TIP3 OH218804 3.246 10.115 12.313 0.1188 -0.0414 0.9329 17900TIP3 H118805 3.168 10.059 12.309 0.3901 -0.3454 -0.8928 17900TIP3 H218806 3.217 10.193 12.360 -1.8732 0.6940 -1.3056 17901TIP3 OH218807 0.104 8.415 13.197 0.0377 0.6511 0.9956 17901TIP3 H118808 0.087 8.432 13.104 -0.4967 -0.8166 0.8033 17901TIP3 H218809 0.078 8.496 13.241 -0.2240 1.1744 -0.0777 17902TIP3 OH218810 2.355 4.848 1.324 0.7215 -0.4582 0.3385 17902TIP3 H118811 2.419 4.892 1.380 1.8654 0.4694 -1.6363 17902TIP3 H218812 2.329 4.914 1.260 -1.3805 -1.1744 0.3784 17903TIP3 OH218813 5.555 10.916 0.966 -0.2487 -0.1000 -0.0088 17903TIP3 H118814 5.517 10.832 0.991 -0.8499 0.6219 1.6605 17903TIP3 H218815 5.560 10.912 0.870 -3.3100 -0.7917 -0.2629 17904TIP3 OH218816 8.548 5.340 13.413 0.3244 0.3192 0.0861 17904TIP3 H118817 8.601 5.407 13.369 -0.8944 1.1444 -0.1732 17904TIP3 H218818 8.539 5.270 13.349 0.0103 0.7577 -0.3567 17905TIP3 OH218819 9.033 7.608 12.604 -0.0021 -0.5251 0.5242 17905TIP3 H118820 9.044 7.514 12.598 0.9917 -0.3393 -1.2137 17905TIP3 H218821 9.118 7.641 12.632 -0.2446 -0.1263 0.8048 17906TIP3 OH218822 3.491 10.667 10.964 -0.2507 -0.1903 0.3554 17906TIP3 H118823 3.468 10.612 11.038 -1.4418 1.3388 1.1835 17906TIP3 H218824 3.412 10.720 10.948 0.0089 -0.3943 -1.9325 17907TIP3 OH218825 4.872 7.421 11.932 0.0497 -0.3378 0.0212 17907TIP3 H118826 4.826 7.503 11.916 0.4511 0.0605 0.8367 17907TIP3 H218827 4.802 7.359 11.956 -0.1869 -0.0578 0.0579 17908TIP3 OH218828 5.918 3.421 4.389 0.4243 -0.5708 -0.0691 17908TIP3 H118829 5.844 3.468 4.426 0.7103 -1.2704 1.4648 17908TIP3 H218830 5.948 3.476 4.317 -1.3832 -0.1400 -0.5155 17909TIP3 OH218831 0.016 0.124 13.833 0.2499 -0.0222 0.1980 17909TIP3 H118832 0.043 0.070 13.908 1.8787 -0.2316 -0.4869 17909TIP3 H218833 0.097 0.136 13.783 -0.6386 0.8330 -1.0759 17910TIP3 OH218834 0.908 4.307 1.657 0.1594 -0.1505 0.3270 17910TIP3 H118835 0.868 4.258 1.585 1.4575 -0.2513 -0.3590 17910TIP3 H218836 0.986 4.257 1.680 -0.3121 -0.2077 1.9459 17911TIP3 OH218837 6.488 0.027 3.957 0.1195 -0.3871 -0.0926 17911TIP3 H118838 6.409 0.078 3.974 0.1702 0.0081 -0.9799 17911TIP3 H218839 6.490 12.223 4.027 -0.5190 0.1518 0.4393 17912TIP3 OH218840 5.326 11.149 3.677 -0.2046 -0.2663 0.0883 17912TIP3 H118841 5.270 11.162 3.600 1.2169 -0.8753 -1.1034 17912TIP3 H218842 5.332 11.054 3.686 0.1431 -0.1980 0.5828 17913TIP3 OH218843 1.559 11.803 10.515 0.2179 0.2208 0.1779 17913TIP3 H118844 1.554 11.772 10.425 -1.7435 -0.0086 0.3305 17913TIP3 H218845 1.619 11.742 10.558 1.2740 0.4103 -0.9818 17914TIP3 OH218846 2.037 5.792 12.506 -0.0937 -0.1905 0.7576 17914TIP3 H118847 2.080 5.798 12.421 1.6307 -2.8764 1.3186 17914TIP3 H218848 2.083 5.857 12.561 0.0325 0.2474 0.1451 17915TIP3 OH218849 3.927 7.023 0.243 -0.5587 0.3272 0.1937 17915TIP3 H118850 4.016 7.058 0.236 -1.3049 2.3354 -0.1417 17915TIP3 H218851 3.882 7.086 0.300 -2.1400 0.2123 -0.8713 17916TIP3 OH218852 3.094 1.752 13.307 -0.0075 -0.8785 -0.2765 17916TIP3 H118853 3.161 1.701 13.354 1.0082 0.1185 -0.6135 17916TIP3 H218854 3.018 1.694 13.304 0.0019 -1.1313 2.2808 17917TIP3 OH218855 7.452 7.216 11.591 -0.0930 -0.1928 0.2815 17917TIP3 H118856 7.428 7.307 11.605 -0.6739 -0.2933 -0.0291 17917TIP3 H218857 7.371 7.167 11.604 0.4102 -0.7705 1.3701 17918TIP3 OH218858 7.787 7.268 13.219 -0.3675 -0.2238 0.0853 17918TIP3 H118859 7.703 7.265 13.173 -0.9996 -1.6765 1.2264 17918TIP3 H218860 7.762 7.272 13.312 0.8589 0.8824 0.4022 17919TIP3 OH218861 6.001 5.206 12.244 -0.3110 -0.2525 0.2769 17919TIP3 H118862 6.026 5.297 12.255 -1.7768 0.1823 0.2322 17919TIP3 H218863 6.082 5.157 12.253 1.1222 1.2572 -2.8153 17920TIP3 OH218864 9.388 6.119 10.686 0.6469 -0.0632 -0.4519 17920TIP3 H118865 9.360 6.094 10.598 3.8857 1.6273 -2.1028 17920TIP3 H218866 9.408 6.212 10.680 0.6144 0.1996 2.2204 17921TIP3 OH218867 2.396 2.892 2.926 -0.2286 -0.5096 0.1291 17921TIP3 H118868 2.413 2.929 3.013 -0.5437 0.5983 -0.2610 17921TIP3 H218869 2.482 2.867 2.894 -0.1447 -1.2618 0.8895 17922TIP3 OH218870 6.158 8.285 8.771 -0.1857 -0.0881 0.4407 17922TIP3 H118871 6.119 8.199 8.786 -0.4481 0.0921 0.8131 17922TIP3 H218872 6.252 8.267 8.764 -0.1843 -0.3479 1.0238 17923TIP3 OH218873 1.655 9.556 3.442 -0.5037 -0.2217 0.3736 17923TIP3 H118874 1.646 9.494 3.370 2.1134 -0.5623 0.2491 17923TIP3 H218875 1.749 9.569 3.452 -0.8366 1.1438 2.6265 17924TIP3 OH218876 7.454 2.557 10.681 0.0325 0.0261 -0.0097 17924TIP3 H118877 7.383 2.493 10.680 -0.2014 0.2434 1.3228 17924TIP3 H218878 7.483 2.560 10.772 0.6082 1.1865 -0.2062 17925TIP3 OH218879 6.186 9.685 11.211 -0.3500 0.0127 -0.4636 17925TIP3 H118880 6.111 9.671 11.153 -1.8245 0.8253 1.1624 17925TIP3 H218881 6.157 9.751 11.273 0.7215 -1.6325 1.9479 17926TIP3 OH218882 7.655 8.853 9.082 0.0900 -0.2877 0.2306 17926TIP3 H118883 7.620 8.941 9.099 -0.7740 -0.8971 1.8908 17926TIP3 H218884 7.711 8.863 9.005 -0.7789 1.5114 -0.2178 17927TIP3 OH218885 3.058 9.219 0.384 -0.2146 -0.3732 0.2992 17927TIP3 H118886 3.139 9.173 0.364 0.8078 1.2460 0.5168 17927TIP3 H218887 2.993 9.150 0.394 0.4673 -1.6152 -2.7182 17928TIP3 OH218888 1.569 9.166 3.486 0.1464 -0.5954 0.4273 17928TIP3 H118889 1.628 9.110 3.436 0.2024 0.5804 -0.9073 17928TIP3 H218890 1.572 9.250 3.440 -3.0159 -0.6403 -0.1336 17929TIP3 OH218891 10.699 2.202 2.585 -0.0510 0.5820 0.5451 17929TIP3 H118892 10.736 2.183 2.671 -1.0307 -0.4213 0.7613 17929TIP3 H218893 10.730 2.131 2.529 -1.3419 -0.1042 0.6575 17930TIP3 OH218894 8.671 2.442 11.907 0.4746 -0.0771 -0.3239 17930TIP3 H118895 8.690 2.536 11.904 0.1419 -0.0051 -0.2615 17930TIP3 H218896 8.629 2.429 11.992 -0.2324 -0.1331 -0.6751 17931TIP3 OH218897 10.193 11.684 1.922 1.0119 -0.4920 0.6315 17931TIP3 H118898 10.151 11.620 1.865 -0.1681 -0.1224 1.0581 17931TIP3 H218899 10.268 11.637 1.959 2.2577 -0.5189 -1.7439 17932TIP3 OH218900 2.861 1.540 2.510 0.2224 -0.2019 -0.5985 17932TIP3 H118901 2.880 1.483 2.436 1.0765 -1.2813 0.4175 17932TIP3 H218902 2.936 1.530 2.568 -1.3129 -1.0095 1.3842 17933TIP3 OH218903 1.471 6.113 4.367 -0.2685 -0.2302 0.5686 17933TIP3 H118904 1.523 6.037 4.340 -1.0574 -0.4963 -0.2486 17933TIP3 H218905 1.535 6.174 4.404 0.8620 0.0573 -1.6810 17934TIP3 OH218906 5.004 11.365 13.608 0.2727 -0.0118 -0.0624 17934TIP3 H118907 4.942 11.379 13.680 -0.2508 1.2465 -0.7273 17934TIP3 H218908 5.018 11.453 13.571 -0.5646 -0.7830 -2.3811 17935TIP3 OH218909 8.333 9.923 2.562 -0.1355 0.1682 0.0352 17935TIP3 H118910 8.341 9.869 2.641 0.0201 0.4571 0.2191 17935TIP3 H218911 8.281 9.998 2.590 -0.6080 -0.0355 -0.2966 17936TIP3 OH218912 5.191 11.667 4.538 -0.7932 -0.0689 -0.8454 17936TIP3 H118913 5.206 11.714 4.456 0.2505 0.7353 -0.2278 17936TIP3 H218914 5.124 11.718 4.583 -0.8097 -0.0741 -0.8642 17937TIP3 OH218915 1.268 3.007 1.075 0.1376 0.5948 -0.2470 17937TIP3 H118916 1.275 3.095 1.039 -1.4431 0.3635 -1.2016 17937TIP3 H218917 1.276 2.949 1.000 1.0490 -0.1067 0.3564 17938TIP3 OH218918 2.591 11.397 4.009 -0.2196 0.0004 -0.1440 17938TIP3 H118919 2.524 11.464 4.018 0.6210 0.9852 -0.9433 17938TIP3 H218920 2.650 11.431 3.942 1.7727 -0.2501 1.3803 17939TIP3 OH218921 5.917 0.491 10.876 -0.3514 -0.1895 0.0730 17939TIP3 H118922 5.918 0.452 10.964 -0.3535 -0.0395 0.1382 17939TIP3 H218923 5.840 0.453 10.834 -0.1447 -0.5495 0.0069 17940TIP3 OH218924 5.087 2.884 2.270 0.4732 0.0969 -0.1351 17940TIP3 H118925 5.104 2.808 2.214 -3.1517 -1.0912 0.1415 17940TIP3 H218926 5.058 2.952 2.210 -0.7412 -0.2792 0.0077 17941TIP3 OH218927 11.417 1.377 11.281 -0.6932 -0.8687 0.0632 17941TIP3 H118928 11.398 1.470 11.282 2.8484 0.0530 -1.7646 17941TIP3 H218929 11.443 1.357 11.371 -0.2750 0.2414 0.2040 17942TIP3 OH218930 5.931 3.141 4.357 0.3580 0.1460 0.6261 17942TIP3 H118931 5.871 3.109 4.290 0.9378 -0.3477 0.3442 17942TIP3 H218932 5.930 3.236 4.347 0.9161 0.0431 -0.4896 17943TIP3 OH218933 1.312 10.091 12.568 -0.0668 0.0761 -0.1680 17943TIP3 H118934 1.293 10.170 12.618 -1.0262 0.6426 -1.3835 17943TIP3 H218935 1.407 10.093 12.555 0.0479 0.4717 0.6901 17944TIP3 OH218936 9.938 11.355 11.079 -0.0295 0.1454 0.1157 17944TIP3 H118937 9.893 11.304 11.146 -1.6424 -1.3092 -1.9383 17944TIP3 H218938 9.911 11.315 10.996 0.9186 2.5835 -1.4821 17945TIP3 OH218939 2.859 2.127 12.813 -0.2731 -0.0735 -0.0208 17945TIP3 H118940 2.783 2.183 12.793 -0.2499 -0.8350 -2.4588 17945TIP3 H218941 2.831 2.039 12.788 0.3078 -0.9528 2.1768 17946TIP3 OH218942 1.498 0.680 3.107 0.2639 -0.4093 -0.2382 17946TIP3 H118943 1.484 0.758 3.160 -1.9975 -1.9024 1.5951 17946TIP3 H218944 1.418 0.670 3.055 0.5981 -1.3758 -0.6069 17947TIP3 OH218945 7.419 7.203 13.542 -0.1098 0.3047 0.2657 17947TIP3 H118946 7.365 7.182 13.618 -0.2637 -1.0324 -0.1837 17947TIP3 H218947 7.358 7.200 13.468 0.0649 1.4620 0.0646 17948TIP3 OH218948 11.440 6.817 11.939 0.1185 -0.0298 0.2758 17948TIP3 H118949 11.482 6.831 12.024 0.3030 1.6236 -0.0607 17948TIP3 H218950 11.350 6.794 11.960 0.8694 -2.6870 0.9816 17949TIP3 OH218951 8.253 12.233 0.642 -0.5101 -0.0601 -0.5654 17949TIP3 H118952 8.270 0.021 0.722 1.3086 -0.0595 -0.9065 17949TIP3 H218953 8.186 12.169 0.666 0.5670 -0.5955 1.1926 17950TIP3 OH218954 8.340 6.233 11.181 -0.1776 -0.4716 0.0094 17950TIP3 H118955 8.255 6.213 11.220 -0.4974 -1.5193 -1.1603 17950TIP3 H218956 8.362 6.320 11.214 -2.4308 0.5173 -0.9183 17951TIP3 OH218957 0.549 3.195 9.933 -0.2367 -0.1619 0.5233 17951TIP3 H118958 0.598 3.219 9.854 -0.5188 -0.5408 0.2282 17951TIP3 H218959 0.541 3.277 9.982 -0.2930 0.1368 0.0223 17952TIP3 OH218960 4.956 6.006 4.601 -0.0307 -0.3629 -0.0894 17952TIP3 H118961 4.942 6.080 4.542 0.4315 -1.7254 -1.9887 17952TIP3 H218962 5.017 5.949 4.555 1.6901 -0.7409 2.4300 17953TIP3 OH218963 11.852 9.709 9.903 -0.5659 0.4809 0.4372 17953TIP3 H118964 11.779 9.752 9.947 -1.4318 0.2781 -0.7554 17953TIP3 H218965 11.873 9.767 9.830 -1.1971 -0.6599 -0.6909 17954TIP3 OH218966 2.291 11.043 3.840 -0.1862 0.1498 0.3741 17954TIP3 H118967 2.196 11.039 3.830 0.0543 -1.5448 -1.9500 17954TIP3 H218968 2.313 10.964 3.890 0.0238 0.2804 0.4872 17955TIP3 OH218969 7.807 5.011 0.622 -0.0760 -0.5972 0.3170 17955TIP3 H118970 7.774 5.041 0.707 -0.9270 -2.1472 0.5619 17955TIP3 H218971 7.892 4.971 0.641 1.8489 2.7973 -0.2234 17956TIP3 OH218972 12.104 10.190 3.434 -0.4347 0.1396 -0.1700 17956TIP3 H118973 12.132 10.278 3.457 0.5031 -0.1657 -0.0950 17956TIP3 H218974 12.175 10.155 3.379 -2.9336 1.1581 -4.5203 17957TIP3 OH218975 2.895 11.153 10.783 -0.2761 -0.0363 -0.1467 17957TIP3 H118976 2.854 11.185 10.702 -0.7479 -0.2981 -0.0198 17957TIP3 H218977 2.826 11.102 10.825 0.7440 -2.0685 -0.8235 17958TIP3 OH218978 0.228 7.878 13.321 -0.1200 0.2219 0.3664 17958TIP3 H118979 0.279 7.799 13.307 1.4153 1.0944 0.8088 17958TIP3 H218980 0.293 7.946 13.340 -1.3982 1.5589 0.1628 17959TIP3 OH218981 11.277 9.288 3.226 -0.4081 0.0819 0.0620 17959TIP3 H118982 11.230 9.209 3.200 -1.7204 0.8222 0.0511 17959TIP3 H218983 11.271 9.290 3.321 -1.8968 1.0085 -0.0147 17960TIP3 OH218984 2.819 10.456 10.622 -0.4345 -0.4906 0.0731 17960TIP3 H118985 2.725 10.439 10.620 -0.5909 0.1171 1.2206 17960TIP3 H218986 2.826 10.551 10.638 0.2951 -1.0176 3.7084 17961TIP3 OH218987 2.203 10.940 10.326 -0.0298 -0.3304 -0.0752 17961TIP3 H118988 2.254 10.970 10.251 -0.5870 0.6840 -0.0742 17961TIP3 H218989 2.186 10.848 10.309 0.6628 -0.3417 -0.7218 17962TIP3 OH218990 0.351 10.079 13.408 0.1436 0.4466 0.3362 17962TIP3 H118991 0.268 10.032 13.418 -0.1198 0.9465 0.5743 17962TIP3 H218992 0.418 10.014 13.427 -0.2157 0.1989 0.7813 17963TIP3 OH218993 6.095 0.619 12.398 0.2456 0.1769 0.3745 17963TIP3 H118994 6.105 0.536 12.352 -0.8910 -0.4751 1.2391 17963TIP3 H218995 6.143 0.607 12.480 1.8551 1.1593 -0.3676 17964TIP3 OH218996 7.586 6.467 11.814 0.0256 -0.0770 -0.4100 17964TIP3 H118997 7.623 6.489 11.900 1.7894 -0.4323 -1.0335 17964TIP3 H218998 7.626 6.531 11.755 -0.6694 -0.2477 -1.0650 17965TIP3 OH218999 5.225 1.908 2.768 0.6047 -0.0775 -0.2305 17965TIP3 H119000 5.172 1.895 2.847 0.2281 -0.9276 -0.6094 17965TIP3 H219001 5.164 1.942 2.703 1.1400 1.6782 0.1291 17966TIP3 OH219002 4.798 9.220 1.610 0.7360 -0.2575 0.3554 17966TIP3 H119003 4.889 9.249 1.625 0.1180 2.3971 -0.4062 17966TIP3 H219004 4.790 9.215 1.515 0.5797 -2.4338 0.4502 17967TIP3 OH219005 6.587 10.327 9.687 0.0048 0.7040 0.4094 17967TIP3 H119006 6.559 10.403 9.637 -0.3426 0.5925 0.4290 17967TIP3 H219007 6.512 10.267 9.684 0.2086 0.4385 0.5413 17968TIP3 OH219008 11.479 3.545 3.056 0.0838 -0.1588 -0.2753 17968TIP3 H119009 11.390 3.535 3.021 0.1306 -1.4601 -0.0533 17968TIP3 H219010 11.478 3.632 3.098 -0.1344 1.2156 -2.9163 17969TIP3 OH219011 3.631 6.954 10.471 0.0019 -0.0425 -0.2103 17969TIP3 H119012 3.569 6.946 10.544 0.1543 0.6538 0.0005 17969TIP3 H219013 3.631 7.047 10.449 -1.5241 -0.4805 -2.4147 17970TIP3 OH219014 1.802 5.218 3.754 -0.0453 0.8792 0.5598 17970TIP3 H119015 1.709 5.222 3.731 0.3743 -1.2840 -1.9004 17970TIP3 H219016 1.835 5.306 3.734 -1.6115 1.8852 2.0746 17971TIP3 OH219017 0.121 3.501 4.480 -0.0884 0.5019 -0.8252 17971TIP3 H119018 0.209 3.536 4.495 -0.4391 0.9178 0.3990 17971TIP3 H219019 0.124 3.412 4.516 -0.0799 0.3921 -1.0931 17972TIP3 OH219020 3.128 4.685 10.514 -0.7860 -0.3878 0.0366 17972TIP3 H119021 3.110 4.686 10.420 -0.7634 -0.8421 0.0291 17972TIP3 H219022 3.224 4.686 10.520 -0.7837 -0.6862 0.0516 17973TIP3 OH219023 9.483 2.243 12.798 0.4416 0.2888 -0.0313 17973TIP3 H119024 9.539 2.191 12.856 0.9755 -0.9251 -1.5538 17973TIP3 H219025 9.536 2.319 12.775 -0.4162 1.7191 2.3717 17974TIP3 OH219026 9.018 0.844 4.760 0.5157 -0.4176 0.1638 17974TIP3 H119027 8.973 0.892 4.830 2.3742 3.7636 -1.1381 17974TIP3 H219028 8.963 0.856 4.683 -0.1484 -2.6110 0.2326 17975TIP3 OH219029 5.667 0.323 1.792 0.0367 0.0441 -0.1458 17975TIP3 H119030 5.759 0.350 1.786 -0.2717 0.9944 -0.7453 17975TIP3 H219031 5.635 0.328 1.702 -0.7506 0.2498 0.1403 17976TIP3 OH219032 2.085 0.763 12.534 -0.5327 -0.6298 0.0280 17976TIP3 H119033 2.000 0.729 12.559 -0.8602 -0.6395 -1.0241 17976TIP3 H219034 2.110 0.712 12.457 0.1779 -0.2685 0.0052 17977TIP3 OH219035 7.732 4.132 0.514 0.0995 0.1719 0.5060 17977TIP3 H119036 7.665 4.085 0.565 0.5830 -2.4867 -1.1458 17977TIP3 H219037 7.715 4.108 0.423 1.6498 1.6558 -0.2344 17978TIP3 OH219038 4.550 9.730 0.987 0.0827 0.3960 -0.7203 17978TIP3 H119039 4.514 9.762 0.904 0.0886 -1.3621 -1.4407 17978TIP3 H219040 4.477 9.684 1.028 -0.0519 1.6075 0.5072 17979TIP3 OH219041 11.033 2.971 14.083 0.4132 0.5662 0.0748 17979TIP3 H119042 11.119 3.011 14.097 0.8853 -0.6239 0.7322 17979TIP3 H219043 11.051 2.879 14.066 -0.7811 0.0086 1.5241 17980TIP3 OH219044 7.444 0.029 11.119 0.3350 -0.1045 -0.0436 17980TIP3 H119045 7.355 0.025 11.082 1.3301 1.8452 -2.9859 17980TIP3 H219046 7.481 12.204 11.102 -0.4453 -0.4093 -0.2368 17981TIP3 OH219047 7.289 5.989 6.159 0.4223 0.4186 -0.1536 17981TIP3 H119048 7.272 6.083 6.164 0.6475 0.6937 -2.9667 17981TIP3 H219049 7.373 5.978 6.202 0.7572 1.6536 -0.4338 17982TIP3 OH219050 8.088 11.948 11.635 0.2217 0.2763 -0.4498 17982TIP3 H119051 8.005 11.903 11.647 0.0756 0.6523 -0.0075 17982TIP3 H219052 8.068 12.018 11.572 0.0755 0.6842 0.0422 17983TIP3 OH219053 8.885 4.769 2.635 0.2784 0.0705 -0.0020 17983TIP3 H119054 8.860 4.696 2.691 0.1940 1.7022 2.2175 17983TIP3 H219055 8.925 4.832 2.695 0.1893 1.9171 -1.7906 17984TIP3 OH219056 12.187 3.321 13.753 0.1010 0.4322 0.0671 17984TIP3 H119057 12.156 3.230 13.758 1.7616 -0.1769 -0.1988 17984TIP3 H219058 12.211 3.333 13.661 1.3332 0.6308 0.3959 17985TIP3 OH219059 0.088 0.766 12.132 0.3803 0.3848 -0.2223 17985TIP3 H119060 0.027 0.816 12.186 1.9017 0.1180 1.8530 17985TIP3 H219061 0.161 0.826 12.116 0.3726 0.1482 -1.2378 17986TIP3 OH219062 2.641 9.399 11.092 0.7540 0.1601 -0.0258 17986TIP3 H119063 2.692 9.452 11.031 0.9498 -0.6403 -0.5699 17986TIP3 H219064 2.562 9.450 11.108 -0.1947 -0.4057 -2.4305 17987TIP3 OH219065 9.104 6.982 1.469 0.0137 0.6551 0.1295 17987TIP3 H119066 9.133 6.927 1.542 -0.6577 0.9493 0.6345 17987TIP3 H219067 9.090 7.068 1.508 1.7662 1.4144 -0.8027 17988TIP3 OH219068 9.761 5.447 12.583 0.1743 0.1545 0.9391 17988TIP3 H119069 9.758 5.461 12.488 -0.7929 -0.7188 0.8158 17988TIP3 H219070 9.698 5.510 12.618 -0.5335 -0.4726 0.8429 17989TIP3 OH219071 11.146 7.184 8.740 0.5439 0.4183 0.4495 17989TIP3 H119072 11.062 7.208 8.779 -0.1058 0.3285 -0.8570 17989TIP3 H219073 11.155 7.090 8.757 -0.7351 -0.0855 -1.3599 17990TIP3 OH219074 11.093 1.389 2.616 0.3813 0.3098 -0.1216 17990TIP3 H119075 11.134 1.311 2.654 0.3153 0.2286 -0.2193 17990TIP3 H219076 11.149 1.462 2.645 0.2918 0.2551 0.1944 17991TIP3 OH219077 3.384 2.861 0.311 -0.0953 0.4325 0.2629 17991TIP3 H119078 3.418 2.819 0.390 -2.1357 0.7817 1.3926 17991TIP3 H219079 3.343 2.791 0.262 0.0164 0.4403 0.1574 17992TIP3 OH219080 10.777 12.106 13.957 -0.0096 0.6197 0.4240 17992TIP3 H119081 10.809 12.176 14.014 0.1097 0.6697 0.2961 17992TIP3 H219082 10.689 12.088 13.989 0.1545 0.4663 0.7884 17993TIP3 OH219083 5.319 0.991 4.085 -0.5500 0.8582 -0.1780 17993TIP3 H119084 5.334 1.053 4.157 0.7405 0.3506 0.0183 17993TIP3 H219085 5.314 1.045 4.007 -1.3702 1.3682 0.2124 17994TIP3 OH219086 4.038 8.511 11.077 -0.5475 -0.2516 -0.3367 17994TIP3 H119087 4.071 8.601 11.082 -1.6778 0.1094 2.3195 17994TIP3 H219088 3.954 8.519 11.032 -1.1088 0.2325 0.7449 17995TIP3 OH219089 11.251 6.939 10.238 -0.9301 -0.5333 0.1464 17995TIP3 H119090 11.170 6.983 10.265 -1.1194 -1.4338 1.1311 17995TIP3 H219091 11.223 6.878 10.169 -1.2890 -1.5381 1.1509 17996TIP3 OH219092 1.120 7.496 1.373 0.3869 0.3055 0.6032 17996TIP3 H119093 1.049 7.560 1.362 0.9958 1.2129 1.6754 17996TIP3 H219094 1.182 7.516 1.303 -0.6729 -0.8896 -0.7158 17997TIP3 OH219095 8.633 8.073 11.947 0.4572 0.4162 0.0219 17997TIP3 H119096 8.543 8.042 11.960 -0.5518 3.3540 0.9585 17997TIP3 H219097 8.651 8.056 11.855 -2.0374 1.8439 -0.8447 17998TIP3 OH219098 3.761 1.022 0.230 0.3655 1.0509 -0.1996 17998TIP3 H119099 3.717 0.955 0.177 1.4989 -0.1617 0.3264 17998TIP3 H219100 3.714 1.103 0.211 1.7827 1.0838 -4.4208 17999TIP3 OH219101 11.237 3.662 0.876 -0.5140 -0.0178 -0.2767 17999TIP3 H119102 11.248 3.567 0.886 0.2436 -0.2443 -2.6221 17999TIP3 H219103 11.297 3.699 0.940 1.2073 -1.1859 -1.1216 18000TIP3 OH219104 9.520 3.721 11.779 -0.6001 0.2018 0.0986 18000TIP3 H119105 9.475 3.806 11.773 -1.5342 -0.3274 -0.7799 18000TIP3 H219106 9.600 3.740 11.826 -0.7589 1.6015 -0.1408 18001TIP3 OH219107 3.945 8.835 11.331 -0.0599 -0.0265 -0.0676 18001TIP3 H119108 3.982 8.790 11.407 -0.8207 -1.7266 -0.6453 18001TIP3 H219109 3.885 8.899 11.368 0.2336 -0.2260 0.7775 18002TIP3 OH219110 11.998 3.870 3.272 -0.3700 0.1474 0.0647 18002TIP3 H119111 11.965 3.839 3.356 -0.8206 0.1362 -0.1136 18002TIP3 H219112 12.074 3.924 3.295 0.2452 -0.8410 0.3934 18003TIP3 OH219113 0.433 12.056 3.350 0.3149 0.5552 0.0118 18003TIP3 H119114 0.411 12.071 3.442 -0.4746 0.0446 -0.0811 18003TIP3 H219115 0.521 12.018 3.353 -0.2070 -0.6852 0.6638 18004TIP3 OH219116 7.171 1.414 2.930 0.0452 -0.4673 -0.2151 18004TIP3 H119117 7.240 1.394 2.867 0.1977 -1.7832 0.3349 18004TIP3 H219118 7.153 1.330 2.972 -0.7791 0.1851 0.7590 18005TIP3 OH219119 4.276 6.953 10.966 0.1831 0.5459 -0.0016 18005TIP3 H119120 4.291 6.897 10.890 -1.9175 -3.0900 1.9491 18005TIP3 H219121 4.181 6.967 10.967 0.2717 1.2924 1.4304 18006TIP3 OH219122 2.613 9.274 2.785 0.1237 0.2182 0.4081 18006TIP3 H119123 2.627 9.325 2.706 -1.0779 -1.9873 -1.3411 18006TIP3 H219124 2.520 9.282 2.803 0.1740 -0.2489 0.9055 18007TIP3 OH219125 2.037 3.974 13.152 -0.1446 -1.0550 0.6839 18007TIP3 H119126 2.044 3.928 13.068 -0.2126 -0.3673 0.2961 18007TIP3 H219127 2.126 3.969 13.189 0.5050 0.6213 -0.5066 18008TIP3 OH219128 2.142 6.633 13.971 0.8886 0.2232 -0.0352 18008TIP3 H119129 2.166 6.694 13.901 -1.4098 -1.1118 -2.1414 18008TIP3 H219130 2.191 6.553 13.952 1.0224 0.1712 0.5052 18009TIP3 OH219131 10.027 4.690 4.590 1.0534 -0.5481 -0.1183 18009TIP3 H119132 10.065 4.736 4.665 0.6325 0.1535 -0.3356 18009TIP3 H219133 10.081 4.717 4.516 0.4389 0.0513 -0.3438 18010TIP3 OH219134 11.315 10.955 11.237 -0.4356 0.1054 -0.2668 18010TIP3 H119135 11.329 10.862 11.224 0.3380 0.2533 -0.5628 18010TIP3 H219136 11.326 10.968 11.331 -2.2680 -0.3651 0.0386 18011TIP3 OH219137 2.331 3.879 0.957 0.1506 -0.2605 0.6914 18011TIP3 H119138 2.404 3.918 0.909 0.4521 0.9028 2.0491 18011TIP3 H219139 2.370 3.845 1.037 -0.6950 -0.2153 1.1315 18012TIP3 OH219140 0.751 10.902 2.578 0.2463 -0.4309 0.2087 18012TIP3 H119141 0.766 10.996 2.572 2.5971 -0.8189 -2.2322 18012TIP3 H219142 0.687 10.883 2.510 -0.4871 -0.5725 0.9279 18013TIP3 OH219143 4.354 7.104 10.683 0.0312 -0.7355 -0.4829 18013TIP3 H119144 4.359 7.013 10.656 -0.9574 -1.0759 0.4001 18013TIP3 H219145 4.261 7.122 10.692 0.1672 0.6192 -1.4250 18014TIP3 OH219146 4.198 9.507 13.265 0.0164 -0.1163 -0.4055 18014TIP3 H119147 4.289 9.497 13.293 -0.3106 -0.5446 0.5553 18014TIP3 H219148 4.150 9.517 13.347 -1.3473 -4.0673 -0.5273 18015TIP3 OH219149 10.682 6.485 2.457 0.4725 0.3785 -0.1177 18015TIP3 H119150 10.607 6.430 2.436 0.5466 0.6216 -1.0532 18015TIP3 H219151 10.751 6.455 2.397 0.1171 2.3634 -1.6074 18016TIP3 OH219152 10.755 4.526 11.864 -0.0846 0.0710 -0.2639 18016TIP3 H119153 10.801 4.507 11.782 0.5409 -1.8369 0.4827 18016TIP3 H219154 10.664 4.536 11.838 0.2890 0.8829 -1.3614 18017TIP3 OH219155 0.773 9.080 3.729 0.1371 0.7154 0.0096 18017TIP3 H119156 0.731 9.145 3.673 0.7319 2.4836 1.5174 18017TIP3 H219157 0.725 9.085 3.812 0.5858 -0.3463 0.3497 18018TIP3 OH219158 2.439 11.873 2.265 -0.0389 -0.2193 -0.3385 18018TIP3 H119159 2.366 11.863 2.326 1.1591 -2.4689 0.8590 18018TIP3 H219160 2.504 11.923 2.313 0.1588 -0.3384 -0.4796 18019TIP3 OH219161 9.881 11.699 0.374 -0.0132 -0.0413 -0.5952 18019TIP3 H119162 9.833 11.684 0.292 -1.2805 4.9043 -1.0888 18019TIP3 H219163 9.969 11.722 0.346 -0.2762 1.0229 -0.6040 18020TIP3 OH219164 1.931 9.882 0.203 -0.2227 -0.4566 0.6754 18020TIP3 H119165 1.980 9.910 0.281 0.7819 -1.5674 0.4710 18020TIP3 H219166 1.899 9.795 0.225 1.2380 -1.3741 -0.6088 18021TIP3 OH219167 5.586 6.680 13.731 -0.0363 -0.8912 0.2469 18021TIP3 H119168 5.564 6.742 13.661 -1.0313 -0.4911 0.8900 18021TIP3 H219169 5.669 6.641 13.703 0.9845 1.1919 0.1048 18022TIP3 OH219170 8.559 11.450 13.376 0.4377 -0.1074 -0.1284 18022TIP3 H119171 8.512 11.527 13.343 0.2674 0.0946 0.5725 18022TIP3 H219172 8.608 11.418 13.301 -0.9646 -0.4371 -0.9342 18023TIP3 OH219173 10.467 6.697 1.468 -0.1256 0.8754 -0.6462 18023TIP3 H119174 10.496 6.753 1.539 -1.9508 1.9673 -0.6902 18023TIP3 H219175 10.451 6.756 1.395 -0.0877 0.0223 -1.3701 18024TIP3 OH219176 11.305 0.204 4.441 0.4303 0.6496 -0.1820 18024TIP3 H119177 11.372 0.201 4.373 -0.0190 -1.1284 -0.5891 18024TIP3 H219178 11.307 0.294 4.472 2.5930 0.8094 -0.5994 18025TIP3 OH219179 10.471 3.789 4.961 -0.8200 0.2070 -0.3875 18025TIP3 H119180 10.387 3.830 4.980 0.4143 2.5414 0.4250 18025TIP3 H219181 10.489 3.735 5.038 -0.6085 1.4389 0.4626 18026TIP3 OH219182 11.919 9.385 12.751 0.3394 0.4053 0.5208 18026TIP3 H119183 11.855 9.341 12.696 1.2202 1.1318 -1.1424 18026TIP3 H219184 11.890 9.368 12.841 -0.5669 -1.6817 -0.1190 18027TIP3 OH219185 11.102 11.194 11.625 0.2517 -0.0302 0.0688 18027TIP3 H119186 11.165 11.247 11.576 -1.9849 2.6259 -0.2031 18027TIP3 H219187 11.156 11.139 11.682 2.8367 2.5630 0.3944 18028TIP3 OH219188 11.240 11.058 10.259 -0.1798 -0.1207 -0.3915 18028TIP3 H119189 11.291 10.978 10.245 0.2844 0.3700 -1.6956 18028TIP3 H219190 11.152 11.036 10.229 -0.7965 -0.9425 1.7818 18029TIP3 OH219191 3.479 4.581 8.711 -0.6574 -0.2599 -0.5233 18029TIP3 H119192 3.503 4.501 8.758 -2.9028 -0.4177 0.4386 18029TIP3 H219193 3.522 4.571 8.625 0.2247 -1.8342 0.0530 18030TIP3 OH219194 12.235 5.356 10.488 -0.1150 -0.2190 -0.2240 18030TIP3 H119195 0.023 5.372 10.407 -1.4020 -0.0847 -1.0060 18030TIP3 H219196 12.172 5.428 10.492 -1.0880 -1.0689 0.0818 18031TIP3 OH219197 3.652 1.769 13.368 -0.3998 0.5526 0.1358 18031TIP3 H119198 3.597 1.830 13.319 -0.4247 0.6334 0.2655 18031TIP3 H219199 3.731 1.819 13.388 -0.2050 0.3834 -0.1984 18032TIP3 OH219200 6.738 5.748 9.299 0.0373 -0.0888 -0.3623 18032TIP3 H119201 6.652 5.774 9.332 0.8491 1.8138 0.4251 18032TIP3 H219202 6.768 5.824 9.249 1.9532 -0.0201 0.8138 18033TIP3 OH219203 11.287 5.698 2.356 0.0408 -0.0779 0.5997 18033TIP3 H119204 11.304 5.754 2.432 1.7958 -1.6196 1.4017 18033TIP3 H219205 11.197 5.666 2.370 -1.4218 3.1457 -0.3759 18034TIP3 OH219206 8.456 9.307 4.553 0.1334 0.2322 -0.0570 18034TIP3 H119207 8.396 9.377 4.575 -1.8270 -1.7308 1.3217 18034TIP3 H219208 8.499 9.284 4.636 -0.2590 -1.0282 -0.1715 18035TIP3 OH219209 1.695 0.274 12.398 -0.6256 -0.2325 0.0820 18035TIP3 H119210 1.659 0.311 12.479 -0.4446 -0.7617 0.4158 18035TIP3 H219211 1.632 0.207 12.373 -0.2391 -0.6782 0.2797 18036TIP3 OH219212 6.099 10.488 2.445 -0.4408 0.1937 0.0994 18036TIP3 H119213 6.096 10.465 2.352 -2.4284 -0.4027 0.2685 18036TIP3 H219214 6.012 10.468 2.477 -0.8662 3.5073 1.3706 18037TIP3 OH219215 2.367 1.375 10.659 0.5243 -0.2332 -0.1183 18037TIP3 H119216 2.451 1.329 10.648 1.9393 2.2159 -0.2206 18037TIP3 H219217 2.380 1.460 10.617 -1.8090 0.5060 0.4888 18038TIP3 OH219218 2.436 9.069 0.903 0.1215 -0.3085 -0.2478 18038TIP3 H119219 2.426 9.125 0.826 -2.3594 -0.2987 0.0088 18038TIP3 H219220 2.423 9.128 0.977 0.3365 -0.7162 0.1187 18039TIP3 OH219221 0.127 8.839 13.498 0.3041 -0.1810 -0.0379 18039TIP3 H119222 0.222 8.840 13.508 0.2915 -1.3158 0.3422 18039TIP3 H219223 0.107 8.916 13.445 1.6588 -1.0881 -1.9837 18040TIP3 OH219224 8.814 10.842 9.577 -0.2055 -0.1787 -0.0926 18040TIP3 H119225 8.886 10.863 9.518 -0.3132 0.2496 -0.0727 18040TIP3 H219226 8.748 10.799 9.521 0.8307 -2.3169 0.2186 18041TIP3 OH219227 1.080 1.806 4.256 1.0238 -0.1863 0.1775 18041TIP3 H119228 1.050 1.863 4.185 1.3799 0.7462 0.7563 18041TIP3 H219229 1.101 1.866 4.327 1.1818 -1.0712 0.8878 18042TIP3 OH219230 2.148 9.880 4.911 -0.5199 -0.6979 0.2080 18042TIP3 H119231 2.190 9.865 4.827 -0.0824 -0.2363 0.3375 18042TIP3 H219232 2.120 9.972 4.907 -0.7045 -0.7418 0.4724 18043TIP3 OH219233 1.099 6.131 13.947 -0.5208 -0.9245 -0.6845 18043TIP3 H119234 1.163 6.061 13.942 0.1432 -0.3404 -0.4746 18043TIP3 H219235 1.130 6.196 13.884 -0.1989 -0.0725 0.3318 18044TIP3 OH219236 0.543 6.278 3.286 -0.0919 0.1075 0.1783 18044TIP3 H119237 0.564 6.227 3.208 -0.4335 1.7412 -1.0508 18044TIP3 H219238 0.616 6.262 3.345 2.2978 1.8507 -2.0562 18045TIP3 OH219239 2.105 10.026 13.098 -0.5461 0.1259 -0.1962 18045TIP3 H119240 2.064 10.024 13.184 -1.1563 2.9543 -0.3402 18045TIP3 H219241 2.032 10.020 13.036 -0.1727 -1.0679 -0.5670 18046TIP3 OH219242 2.717 8.707 1.470 -0.1955 -0.1076 -0.0421 18046TIP3 H119243 2.626 8.734 1.462 0.2402 1.5968 0.3807 18046TIP3 H219244 2.721 8.622 1.425 -2.4345 -1.3141 1.8296 18047TIP3 OH219245 2.530 4.117 9.662 0.3949 0.0948 -0.2335 18047TIP3 H119246 2.462 4.058 9.630 -1.7526 1.4476 1.6068 18047TIP3 H219247 2.521 4.195 9.607 1.2179 -0.1129 -0.6826 18048TIP3 OH219248 11.001 9.070 8.576 0.4076 -0.5485 -0.1588 18048TIP3 H119249 10.955 9.078 8.492 0.8945 0.0392 -0.3753 18048TIP3 H219250 11.062 9.144 8.577 1.3241 -1.2915 0.1422 18049TIP3 OH219251 11.798 1.720 12.201 -0.6475 0.0882 0.0400 18049TIP3 H119252 11.716 1.724 12.250 1.5476 0.2770 4.1061 18049TIP3 H219253 11.839 1.805 12.217 1.6437 -1.0715 0.8006 18050TIP3 OH219254 2.145 11.436 3.937 -0.2450 -0.6698 -0.1361 18050TIP3 H119255 2.170 11.410 4.026 0.9410 -0.1370 -0.2986 18050TIP3 H219256 2.176 11.526 3.928 -0.8679 -0.5154 -0.8998 18051TIP3 OH219257 11.879 5.686 1.629 -0.1316 -0.0475 -0.1830 18051TIP3 H119258 11.796 5.727 1.606 -0.8289 0.2295 2.5391 18051TIP3 H219259 11.864 5.649 1.716 2.7144 0.3910 0.5837 18052TIP3 OH219260 9.397 10.974 2.398 -1.0382 0.4431 0.1142 18052TIP3 H119261 9.366 10.926 2.475 -0.6421 -2.3846 -1.3521 18052TIP3 H219262 9.492 10.980 2.409 -1.0913 0.9745 0.3148 18053TIP3 OH219263 11.122 11.655 9.740 -0.9221 0.1787 -0.0767 18053TIP3 H119264 11.131 11.560 9.744 -0.5842 0.2475 1.5857 18053TIP3 H219265 11.206 11.688 9.772 -1.2600 1.0286 -0.0399 18054TIP3 OH219266 10.335 9.779 4.579 0.4226 -0.7643 0.0081 18054TIP3 H119267 10.330 9.683 4.576 2.5620 -0.9135 0.0728 18054TIP3 H219268 10.405 9.798 4.641 -0.7041 0.9061 0.8642 18055TIP3 OH219269 2.694 4.138 0.377 0.1486 0.3818 0.4018 18055TIP3 H119270 2.665 4.184 0.456 1.1823 -0.4434 1.2998 18055TIP3 H219271 2.759 4.075 0.409 0.3570 -0.1882 -1.0764 18056TIP3 OH219272 8.349 1.378 9.796 0.0919 -0.5984 -0.2549 18056TIP3 H119273 8.401 1.395 9.874 -0.2612 -0.3048 -0.0816 18056TIP3 H219274 8.347 1.462 9.750 0.2417 -0.7525 -0.5435 18057TIP3 OH219275 10.237 1.075 5.113 0.0299 0.0227 0.2465 18057TIP3 H119276 10.148 1.103 5.135 0.2581 1.1566 -0.1954 18057TIP3 H219277 10.278 1.153 5.076 0.8765 -0.7772 -0.5572 18058TIP3 OH219278 0.098 3.863 9.571 0.1565 -0.1443 -0.4640 18058TIP3 H119279 0.019 3.913 9.591 1.3644 0.4763 3.5822 18058TIP3 H219280 0.068 3.772 9.568 -0.8489 0.1387 0.3475 18059TIP3 OH219281 9.227 4.373 3.582 -0.5525 -0.2828 -0.1229 18059TIP3 H119282 9.168 4.312 3.627 -0.0038 -0.7230 0.0087 18059TIP3 H219283 9.224 4.346 3.490 0.8317 -1.4811 0.1563 18060TIP3 OH219284 9.931 0.483 9.130 -0.7471 -0.5952 0.2748 18060TIP3 H119285 9.921 0.421 9.202 -3.6118 -1.3135 -0.6044 18060TIP3 H219286 9.938 0.429 9.051 2.0456 0.1825 -0.1275 18061TIP3 OH219287 6.621 4.796 3.159 -0.9712 -0.0520 0.3938 18061TIP3 H119288 6.556 4.826 3.096 0.5958 -0.2082 -1.4003 18061TIP3 H219289 6.637 4.871 3.216 -0.3924 1.0864 -1.2036 18062TIP3 OH219290 6.066 9.250 3.275 -0.2322 -0.1694 0.1601 18062TIP3 H119291 5.993 9.253 3.213 -0.3443 -0.5014 0.2721 18062TIP3 H219292 6.116 9.329 3.257 1.6776 -1.8381 -2.7688 18063TIP3 OH219293 0.572 11.480 4.458 0.3107 -0.5757 0.2689 18063TIP3 H119294 0.537 11.494 4.546 1.4596 -0.3703 0.7055 18063TIP3 H219295 0.547 11.559 4.409 0.7268 -0.1252 0.7665 18064TIP3 OH219296 1.647 4.971 1.280 -0.1258 0.4808 0.5901 18064TIP3 H119297 1.605 4.892 1.314 1.1881 -0.5448 -0.0479 18064TIP3 H219298 1.701 5.003 1.353 0.6766 -0.2172 0.3102 18065TIP3 OH219299 8.791 7.865 1.895 -0.3319 0.0701 0.1412 18065TIP3 H119300 8.858 7.903 1.953 0.6410 0.1315 -0.9844 18065TIP3 H219301 8.787 7.925 1.821 0.7058 -1.5703 -1.3290 18066TIP3 OH219302 11.390 2.666 4.765 0.5484 0.2748 -0.6168 18066TIP3 H119303 11.405 2.749 4.810 -0.7111 0.8418 -1.1850 18066TIP3 H219304 11.371 2.691 4.674 1.1346 -0.7054 -1.0261 18067TIP3 OH219305 5.101 10.586 12.309 -0.3193 0.0243 0.8890 18067TIP3 H119306 5.024 10.560 12.259 1.6673 0.0700 -2.4647 18067TIP3 H219307 5.174 10.540 12.267 1.9302 2.6929 1.5820 18068TIP3 OH219308 8.185 2.990 12.499 -0.0012 0.3654 -0.2822 18068TIP3 H119309 8.115 2.949 12.449 0.7362 -3.6048 1.5250 18068TIP3 H219310 8.256 3.002 12.436 -1.9145 4.0046 -2.0164 18069TIP3 OH219311 1.705 2.040 3.576 -0.2239 0.3787 0.1662 18069TIP3 H119312 1.619 2.076 3.597 -0.6530 -0.2489 -0.4443 18069TIP3 H219313 1.710 2.045 3.480 -0.2042 -0.9104 0.0747 18070TIP3 OH219314 11.850 2.609 12.335 0.5962 -0.4059 -0.1087 18070TIP3 H119315 11.935 2.650 12.352 0.4587 -0.2774 0.2916 18070TIP3 H219316 11.829 2.563 12.417 0.0087 0.0564 0.0078 18071TIP3 OH219317 0.649 3.173 1.782 0.2559 0.7759 0.2456 18071TIP3 H119318 0.655 3.252 1.728 1.6970 0.6272 0.1559 18071TIP3 H219319 0.686 3.199 1.867 -0.1531 0.4526 0.5291 18072TIP3 OH219320 4.631 0.569 1.176 -0.3079 0.2883 0.1439 18072TIP3 H119321 4.702 0.601 1.232 -0.7913 1.2306 0.2464 18072TIP3 H219322 4.644 0.614 1.092 0.4931 -1.2213 -0.5759 18073TIP3 OH219323 2.135 4.434 2.835 -0.0690 -0.6730 -0.5109 18073TIP3 H119324 2.119 4.346 2.869 -0.4885 -0.4919 -0.2380 18073TIP3 H219325 2.168 4.419 2.746 1.3445 -1.1554 0.0721 18074TIP3 OH219326 3.453 2.553 3.891 -0.0825 0.2009 -0.0462 18074TIP3 H119327 3.432 2.551 3.984 -0.3990 0.1209 -0.1215 18074TIP3 H219328 3.382 2.505 3.848 0.9100 -1.2418 -0.1648 18075TIP3 OH219329 10.228 10.106 3.163 -0.0295 -0.1296 0.2866 18075TIP3 H119330 10.236 10.194 3.199 0.2881 -0.4287 0.9657 18075TIP3 H219331 10.303 10.096 3.105 -1.2321 0.8188 -1.5115 18076TIP3 OH219332 10.421 1.750 1.528 0.1968 -0.4268 0.6677 18076TIP3 H119333 10.435 1.738 1.434 2.3925 -2.3998 1.1565 18076TIP3 H219334 10.480 1.822 1.552 2.0546 -1.9566 0.9716 18077TIP3 OH219335 6.944 1.177 6.061 -0.8919 -0.1972 0.4160 18077TIP3 H119336 6.869 1.123 6.039 -0.5121 -0.6039 0.1045 18077TIP3 H219337 6.927 1.261 6.018 -1.3324 -0.1687 0.6430 18078TIP3 OH219338 1.295 9.611 2.306 -0.5213 0.2276 0.0874 18078TIP3 H119339 1.298 9.560 2.225 1.1352 -0.7587 0.7281 18078TIP3 H219340 1.231 9.680 2.288 -0.5971 -0.2862 -1.8619 18079TIP3 OH219341 9.448 9.582 2.373 -0.8074 -0.4443 0.0840 18079TIP3 H119342 9.407 9.609 2.455 1.2504 2.4630 0.3115 18079TIP3 H219343 9.387 9.610 2.305 -1.4769 -0.8185 0.5113 18080TIP3 OH219344 2.084 2.814 9.080 0.1454 0.4274 -0.1503 18080TIP3 H119345 2.144 2.739 9.088 -0.2665 -0.0535 -1.3771 18080TIP3 H219346 2.009 2.789 9.134 0.2525 0.2085 -0.0990 18081TIP3 OH219347 11.022 11.631 1.359 -0.2491 -0.2878 0.3021 18081TIP3 H119348 11.116 11.623 1.340 -0.1096 1.6887 -0.0335 18081TIP3 H219349 10.995 11.542 1.382 1.4869 -1.0980 -0.5630 18082TIP3 OH219350 5.084 0.643 2.953 0.9344 -0.4930 0.4188 18082TIP3 H119351 5.125 0.729 2.960 -2.1786 0.9889 2.9937 18082TIP3 H219352 5.133 0.588 3.013 1.9225 -0.0960 0.0040 18083TIP3 OH219353 3.069 2.566 11.457 0.2844 0.1416 -0.5869 18083TIP3 H119354 3.067 2.541 11.549 4.8451 -0.3129 -0.3971 18083TIP3 H219355 3.086 2.485 11.410 0.9954 0.7962 -1.5025 18084TIP3 OH219356 9.381 5.390 1.002 0.0312 -0.4545 -0.8596 18084TIP3 H119357 9.287 5.403 1.017 0.0159 -1.4665 0.0574 18084TIP3 H219358 9.412 5.475 0.968 -0.6492 0.8954 1.6394 18085TIP3 OH219359 10.449 11.391 11.197 0.0148 0.3832 -0.1633 18085TIP3 H119360 10.451 11.486 11.202 2.8464 0.3661 2.0804 18085TIP3 H219361 10.424 11.363 11.286 -3.3610 -1.0820 -1.4175 18086TIP3 OH219362 5.193 11.959 2.813 -0.6586 0.5214 -0.4019 18086TIP3 H119363 5.157 11.872 2.831 0.2827 -0.6741 -3.5807 18086TIP3 H219364 5.279 11.958 2.857 -1.1565 0.3750 0.6112 18087TIP3 OH219365 11.585 1.869 3.035 0.6278 -0.4194 0.2136 18087TIP3 H119366 11.654 1.929 3.009 -0.5938 0.6490 -0.6541 18087TIP3 H219367 11.550 1.835 2.953 -1.3831 0.8279 0.4802 18088TIP3 OH219368 0.644 6.776 0.585 0.1026 0.7170 0.2566 18088TIP3 H119369 0.581 6.838 0.547 -0.7053 -1.0907 -1.5591 18088TIP3 H219370 0.725 6.825 0.591 -0.5531 2.0213 -0.9391 18089TIP3 OH219371 11.019 8.101 12.862 -0.1462 -0.2758 0.1886 18089TIP3 H119372 11.062 8.042 12.923 0.0240 1.0221 1.3664 18089TIP3 H219373 11.044 8.189 12.890 -3.0976 0.5541 0.6498 18090TIP3 OH219374 0.414 6.539 10.828 -0.0907 -0.2442 -0.1303 18090TIP3 H119375 0.425 6.516 10.735 -0.6972 -0.7043 -0.0928 18090TIP3 H219376 0.327 6.505 10.851 0.3108 -0.6743 0.7745 18091TIP3 OH219377 4.609 9.560 2.416 0.3503 -0.3130 -0.1184 18091TIP3 H119378 4.588 9.467 2.407 -0.1699 -0.4436 2.0505 18091TIP3 H219379 4.685 9.573 2.359 -0.0655 -1.8608 -1.0821 18092TIP3 OH219380 9.585 0.593 13.543 -0.0579 -0.4737 0.5696 18092TIP3 H119381 9.628 0.604 13.458 2.1545 -0.3870 1.6221 18092TIP3 H219382 9.511 0.654 13.540 0.8207 0.6128 -0.7632 18093TIP3 OH219383 5.043 3.716 0.223 0.2260 -0.3350 -0.2615 18093TIP3 H119384 5.068 3.730 0.132 0.4476 -0.7167 -0.2642 18093TIP3 H219385 5.107 3.652 0.255 0.5575 0.2856 0.3471 18094TIP3 OH219386 8.029 7.227 11.365 0.0843 -0.0561 -0.0890 18094TIP3 H119387 7.934 7.224 11.367 0.0455 -1.5927 -1.7074 18094TIP3 H219388 8.051 7.263 11.279 1.0162 1.9468 0.9165 18095TIP3 OH219389 1.716 6.343 13.181 0.1797 -0.3170 -0.0305 18095TIP3 H119390 1.773 6.419 13.175 -1.1855 0.6727 -1.1483 18095TIP3 H219391 1.770 6.270 13.149 1.4223 0.2101 0.8132 18096TIP3 OH219392 12.131 1.734 13.167 0.3314 0.1642 0.3971 18096TIP3 H119393 12.083 1.803 13.211 -0.6779 -1.1035 1.3585 18096TIP3 H219394 12.065 1.668 13.146 1.2062 -0.3767 -0.8078 18097TIP3 OH219395 5.626 10.277 0.135 -0.2214 0.2408 -0.1848 18097TIP3 H119396 5.582 10.195 0.155 -0.4547 -0.1038 -1.9244 18097TIP3 H219397 5.647 10.271 0.041 -0.1173 2.1030 -0.3264 18098TIP3 OH219398 7.643 3.669 10.946 -0.0338 -0.5825 -0.2011 18098TIP3 H119399 7.583 3.726 10.898 -0.8749 0.0929 1.5480 18098TIP3 H219400 7.718 3.725 10.966 -0.3663 -0.3836 0.5490 18099TIP3 OH219401 0.213 1.571 0.958 -0.5885 0.0965 -0.0417 18099TIP3 H119402 0.224 1.654 1.004 -2.1159 -0.4076 1.3373 18099TIP3 H219403 0.250 1.506 1.018 -0.4385 -0.3429 -0.6013 18100TIP3 OH219404 1.549 10.782 14.037 0.4123 -0.4182 -0.2532 18100TIP3 H119405 1.534 10.844 13.965 -0.5579 -1.5253 -1.0506 18100TIP3 H219406 1.591 10.707 13.995 1.2021 -0.4982 0.6291 18101TIP3 OH219407 0.772 1.611 3.089 -0.1085 -0.0017 -0.1321 18101TIP3 H119408 0.712 1.590 3.161 1.3430 -0.1179 1.1064 18101TIP3 H219409 0.723 1.590 3.010 -1.1869 -1.4676 0.8585 18102TIP3 OH219410 0.223 2.787 4.737 0.8672 0.1844 0.7016 18102TIP3 H119411 0.298 2.728 4.725 2.5573 2.0537 1.3703 18102TIP3 H219412 0.232 2.818 4.828 -0.5404 0.7024 0.6778 18103TIP3 OH219413 10.445 8.588 10.265 -0.0341 0.3936 0.7899 18103TIP3 H119414 10.378 8.545 10.212 -0.9285 -0.2224 2.3641 18103TIP3 H219415 10.478 8.658 10.209 -1.1776 -0.0076 -0.4405 18104TIP3 OH219416 5.998 3.268 1.386 0.3443 0.4731 -0.3785 18104TIP3 H119417 5.985 3.362 1.401 -0.2036 0.5823 -1.4279 18104TIP3 H219418 6.039 3.236 1.466 -0.2611 1.4466 0.3441 18105TIP3 OH219419 4.713 9.821 3.929 -0.1780 0.5694 0.3089 18105TIP3 H119420 4.628 9.862 3.940 -1.2854 -1.6547 0.5849 18105TIP3 H219421 4.768 9.861 3.997 -1.4309 0.9727 1.1152 18106TIP3 OH219422 1.281 7.385 2.406 0.3998 0.0205 -0.4478 18106TIP3 H119423 1.205 7.348 2.452 1.0159 -0.1813 0.4192 18106TIP3 H219424 1.243 7.426 2.328 -0.7410 0.8590 0.5062 18107TIP3 OH219425 0.446 10.194 1.130 -0.2092 -0.0038 -0.7478 18107TIP3 H119426 0.467 10.136 1.204 -0.1000 0.1902 -0.6276 18107TIP3 H219427 0.444 10.135 1.054 0.2199 -0.1143 -0.6757 18108TIP3 OH219428 10.598 5.683 4.543 0.6441 0.0286 -0.3952 18108TIP3 H119429 10.508 5.657 4.562 0.8799 -0.0859 0.6740 18108TIP3 H219430 10.649 5.644 4.615 1.5165 0.2508 -0.8807 18109TIP3 OH219431 1.934 7.791 3.729 0.4980 -0.0078 0.0174 18109TIP3 H119432 1.892 7.826 3.808 0.2884 0.6878 -0.3951 18109TIP3 H219433 1.991 7.861 3.699 0.0844 -0.0115 -0.8100 18110TIP3 OH219434 10.056 3.790 11.927 0.3954 -0.1495 -0.3997 18110TIP3 H119435 10.142 3.820 11.897 -0.9805 3.3602 -1.3000 18110TIP3 H219436 10.018 3.746 11.851 1.6748 -2.7471 0.3320 18111TIP3 OH219437 6.364 12.043 0.638 -0.2446 -0.5431 0.0869 18111TIP3 H119438 6.340 11.962 0.684 -0.9952 -0.1901 0.3335 18111TIP3 H219439 6.411 12.094 0.704 -2.1077 0.3497 0.7891 18112TIP3 OH219440 5.998 9.457 1.412 -0.2292 0.1084 -0.8293 18112TIP3 H119441 6.064 9.527 1.414 -0.9656 0.7968 0.6030 18112TIP3 H219442 6.004 9.415 1.498 -0.4069 -1.0338 -1.3535 18113TIP3 OH219443 4.758 3.127 14.096 0.2969 0.0022 0.3727 18113TIP3 H119444 4.836 3.179 14.117 0.6670 -0.0247 -0.8372 18113TIP3 H219445 4.788 3.064 14.030 -0.0738 -1.9884 2.0106 18114TIP3 OH219446 11.097 6.429 12.433 -0.4244 -0.1278 0.4347 18114TIP3 H119447 11.009 6.391 12.431 -0.3986 -0.3046 1.9243 18114TIP3 H219448 11.140 6.385 12.506 1.1668 -0.5955 -0.7291 18115TIP3 OH219449 3.070 9.501 2.531 0.1386 0.9981 -0.3289 18115TIP3 H119450 3.084 9.462 2.445 -0.6416 0.3951 -0.1990 18115TIP3 H219451 2.977 9.524 2.532 -0.2394 -0.4019 0.8905 18116TIP3 OH219452 1.861 9.954 2.067 0.0727 0.5407 0.1364 18116TIP3 H119453 1.913 10.032 2.088 1.8628 -0.6051 0.1338 18116TIP3 H219454 1.848 9.911 2.152 0.1766 0.1999 -0.0211 18117TIP3 OH219455 0.648 5.625 10.748 -0.6896 0.2367 0.9867 18117TIP3 H119456 0.715 5.631 10.680 -1.7244 -0.1546 -0.0863 18117TIP3 H219457 0.603 5.543 10.731 -1.0423 0.1807 2.0997 18118TIP3 OH219458 10.778 0.429 10.662 -0.5973 -0.2031 -0.6358 18118TIP3 H119459 10.737 0.456 10.581 1.5109 -0.3840 -1.8363 18118TIP3 H219460 10.828 0.505 10.692 1.2665 -1.0857 -1.3204 18119TIP3 OH219461 6.106 0.570 14.164 -0.2860 -0.0953 0.5711 18119TIP3 H119462 6.090 0.477 14.178 -0.2307 -0.3748 -1.0233 18119TIP3 H219463 6.177 0.592 14.224 -1.5177 -0.6228 2.2953 18120TIP3 OH219464 5.052 6.382 3.841 -0.0333 -0.1160 0.3219 18120TIP3 H119465 4.979 6.436 3.871 -1.0519 -0.9404 -0.5981 18120TIP3 H219466 5.118 6.445 3.811 -0.9406 0.6315 -0.1540 18121TIP3 OH219467 2.461 5.576 0.728 -0.1980 -0.0725 -0.1726 18121TIP3 H119468 2.515 5.526 0.789 2.0345 1.0341 -1.1471 18121TIP3 H219469 2.438 5.655 0.775 0.6356 0.3021 -0.3812 18122TIP3 OH219470 7.793 11.075 12.693 -0.4504 -0.4495 0.3192 18122TIP3 H119471 7.874 11.026 12.680 -1.8395 -2.6404 -0.6585 18122TIP3 H219472 7.819 11.151 12.745 2.4487 -0.3239 -1.1177 18123TIP3 OH219473 5.554 9.378 11.542 0.5942 0.2730 -0.2725 18123TIP3 H119474 5.549 9.360 11.448 -1.3214 -0.2033 -0.1145 18123TIP3 H219475 5.575 9.471 11.547 0.2463 0.4156 -1.1719 18124TIP3 OH219476 0.702 6.972 4.975 -0.0506 -0.6799 -0.3028 18124TIP3 H119477 0.701 6.996 5.068 2.2734 -2.3679 0.2559 18124TIP3 H219478 0.790 6.996 4.945 -0.5862 -0.6445 -1.9597 18125TIP3 OH219479 0.408 3.595 0.186 0.0438 0.4053 0.5009 18125TIP3 H119480 0.354 3.653 0.133 -0.0525 -0.3487 -0.2638 18125TIP3 H219481 0.427 3.645 0.265 1.3435 2.1193 -0.8140 18126TIP3 OH219482 5.075 5.577 2.360 -0.6718 0.2835 0.4504 18126TIP3 H119483 5.144 5.572 2.426 0.2722 -1.7300 -0.5992 18126TIP3 H219484 5.117 5.550 2.278 -2.0948 1.5434 -0.7710 18127TIP3 OH219485 3.363 11.186 0.834 0.1599 0.5655 0.1415 18127TIP3 H119486 3.362 11.120 0.904 0.7445 -0.4497 -0.7791 18127TIP3 H219487 3.280 11.232 0.843 -2.0037 -2.6620 -1.3625 18128TIP3 OH219488 1.776 10.865 1.299 -0.0400 0.3648 -0.3284 18128TIP3 H119489 1.711 10.798 1.321 0.4204 -0.3246 -1.0181 18128TIP3 H219490 1.859 10.828 1.327 0.3336 0.2411 -1.5413 18129TIP3 OH219491 6.684 5.850 1.423 -0.2364 0.1338 -0.4826 18129TIP3 H119492 6.662 5.851 1.330 -0.5508 -0.5469 -0.4180 18129TIP3 H219493 6.668 5.760 1.451 -1.3567 0.6213 0.5322 18130TIP3 OH219494 10.926 1.758 9.082 -0.1572 0.4631 0.0610 18130TIP3 H119495 11.007 1.744 9.132 0.0873 0.9252 -0.1933 18130TIP3 H219496 10.887 1.671 9.074 -0.5147 0.4691 1.5738 18131TIP3 OH219497 5.971 6.883 4.493 -0.1496 0.2141 0.0928 18131TIP3 H119498 5.965 6.839 4.408 -1.5628 0.2951 0.1344 18131TIP3 H219499 5.901 6.843 4.546 -1.8234 2.8106 -0.0151 18132TIP3 OH219500 10.431 7.600 10.669 0.1791 0.3091 0.2545 18132TIP3 H119501 10.492 7.671 10.690 -0.3239 0.8788 -0.1660 18132TIP3 H219502 10.345 7.637 10.685 -0.2490 0.7030 -2.4228 18133TIP3 OH219503 5.682 5.776 10.192 -0.0377 0.1694 0.2776 18133TIP3 H119504 5.745 5.810 10.256 -0.7686 0.5330 0.8165 18133TIP3 H219505 5.697 5.830 10.114 -1.1394 1.7454 1.0982 18134TIP3 OH219506 9.173 1.034 3.214 -0.5483 0.3784 0.1007 18134TIP3 H119507 9.254 0.990 3.187 -0.8961 -0.1179 -0.1565 18134TIP3 H219508 9.151 1.091 3.141 0.7938 2.2858 1.0984 18135TIP3 OH219509 3.300 11.627 2.311 0.0224 -0.1149 -0.2415 18135TIP3 H119510 3.244 11.597 2.240 0.9801 -1.3372 -0.5081 18135TIP3 H219511 3.389 11.622 2.276 0.3633 1.1647 0.3922 18136TIP3 OH219512 5.841 10.062 2.106 -0.1955 -0.2073 -0.3700 18136TIP3 H119513 5.893 10.044 2.028 0.5456 -2.0237 0.4738 18136TIP3 H219514 5.835 10.158 2.109 0.6066 -0.0591 -2.0801 18137TIP3 OH219515 8.965 9.036 2.090 0.1440 -0.4379 -0.5741 18137TIP3 H119516 8.900 8.990 2.038 -1.4508 0.2877 0.6976 18137TIP3 H219517 8.982 9.117 2.041 -2.6284 1.0695 0.7123 18138TIP3 OH219518 3.482 5.526 4.439 0.1121 -0.1178 -0.5305 18138TIP3 H119519 3.491 5.446 4.491 -0.8149 -0.3582 -0.7160 18138TIP3 H219520 3.415 5.505 4.374 -0.1659 0.8155 -0.5614 18139TIP3 OH219521 12.251 3.176 0.768 0.1729 0.4166 0.0635 18139TIP3 H119522 0.014 3.088 0.797 0.4656 -0.2433 -2.0139 18139TIP3 H219523 12.171 3.163 0.717 0.3697 1.2950 -0.4913 18140TIP3 OH219524 3.890 0.297 11.569 0.2603 0.4546 0.1621 18140TIP3 H119525 3.810 0.321 11.522 0.3440 0.8023 0.1898 18140TIP3 H219526 3.942 0.378 11.571 0.8453 0.0940 -0.3154 18141TIP3 OH219527 4.900 4.737 4.149 -0.5389 -0.5917 0.2395 18141TIP3 H119528 4.929 4.646 4.162 -0.0213 -0.6160 -0.9131 18141TIP3 H219529 4.980 4.789 4.155 -0.7740 -0.2584 0.4924 18142TIP3 OH219530 8.041 11.944 9.697 -0.9300 0.4737 -1.1446 18142TIP3 H119531 7.981 12.013 9.727 1.2330 1.4250 1.3707 18142TIP3 H219532 8.105 11.990 9.643 0.0782 0.3358 -0.1001 18143TIP3 OH219533 7.269 1.651 3.926 0.1674 -0.0162 0.2996 18143TIP3 H119534 7.197 1.628 3.985 0.5988 -1.5517 0.2886 18143TIP3 H219535 7.226 1.679 3.845 -0.4268 -0.5576 0.4188 18144TIP3 OH219536 1.085 4.502 8.510 0.1822 0.1145 0.6007 18144TIP3 H119537 1.072 4.409 8.530 0.7620 -0.5124 -1.6282 18144TIP3 H219538 1.024 4.520 8.438 2.0809 0.6275 -0.9689 18145TIP3 OH219539 1.277 11.061 3.796 -0.6032 0.0907 0.3752 18145TIP3 H119540 1.335 11.124 3.754 -0.7000 -0.6492 -0.9041 18145TIP3 H219541 1.297 11.069 3.890 -1.9140 3.3198 0.5175 18146TIP3 OH219542 4.306 6.604 1.352 -0.2236 0.3487 -0.5604 18146TIP3 H119543 4.269 6.562 1.430 -0.5770 -0.2152 -1.0279 18146TIP3 H219544 4.258 6.686 1.343 -0.6282 0.1149 -0.5509 18147TIP3 OH219545 2.420 5.032 12.172 -0.1171 -0.2059 -0.1595 18147TIP3 H119546 2.451 5.059 12.086 -1.1058 -1.8945 -1.0948 18147TIP3 H219547 2.336 5.076 12.182 -0.1637 -0.2810 -0.2166 18148TIP3 OH219548 4.710 7.301 12.443 0.4824 0.2535 0.0635 18148TIP3 H119549 4.752 7.222 12.408 -0.4765 -1.9553 3.3665 18148TIP3 H219550 4.777 7.369 12.436 1.5457 -0.9396 -2.4632 18149TIP3 OH219551 0.386 5.740 4.166 0.3043 -0.0011 0.0923 18149TIP3 H119552 0.308 5.694 4.134 0.8360 -1.0904 0.3129 18149TIP3 H219553 0.353 5.801 4.233 -0.4525 0.1793 -0.4367 18150TIP3 OH219554 1.261 11.278 12.989 0.9563 0.3445 0.2572 18150TIP3 H119555 1.303 11.203 12.946 1.4609 0.2534 0.8937 18150TIP3 H219556 1.169 11.272 12.963 0.5550 -1.6655 1.8449 18151TIP3 OH219557 5.809 4.925 3.538 -0.3279 -0.3139 -0.0354 18151TIP3 H119558 5.895 4.885 3.555 0.3474 1.8039 2.1274 18151TIP3 H219559 5.768 4.931 3.624 -1.1817 1.7860 -0.5336 18152TIP3 OH219560 1.380 7.709 13.629 0.5530 0.1626 0.3228 18152TIP3 H119561 1.313 7.774 13.650 0.9057 0.4918 0.4423 18152TIP3 H219562 1.457 7.761 13.603 1.1192 -0.1794 1.2607 18153TIP3 OH219563 10.051 6.816 12.162 -0.2228 -0.3833 0.0647 18153TIP3 H119564 10.035 6.812 12.257 0.8799 -0.1038 0.2722 18153TIP3 H219565 10.145 6.800 12.153 -0.4372 -1.1283 -1.0472 18154TIP3 OH219566 9.231 5.356 10.578 0.2988 -0.6556 0.5686 18154TIP3 H119567 9.275 5.321 10.500 -0.4472 -1.0136 0.2968 18154TIP3 H219568 9.278 5.437 10.598 0.7339 -0.7523 -0.0267 18155TIP3 OH219569 11.405 9.445 4.003 0.3273 -0.6808 0.3772 18155TIP3 H119570 11.377 9.462 4.093 -1.3802 -0.3369 -0.1753 18155TIP3 H219571 11.464 9.516 3.982 -0.9804 0.4939 0.5284 18156TIP3 OH219572 12.258 9.054 0.074 -0.6421 0.3637 0.0470 18156TIP3 H119573 12.228 8.981 0.019 -0.9598 -0.6240 1.4493 18156TIP3 H219574 0.073 9.019 0.120 -0.8555 0.8821 0.8096 18157TIP3 OH219575 8.900 9.840 11.649 0.0127 -0.6057 -0.6756 18157TIP3 H119576 8.995 9.829 11.650 0.0095 -0.6748 0.5492 18157TIP3 H219577 8.874 9.819 11.559 1.0229 -1.6878 -0.7364 18158TIP3 OH219578 0.987 2.364 3.702 -0.8513 -0.3440 -0.1538 18158TIP3 H119579 1.036 2.362 3.619 0.6032 0.6244 0.6328 18158TIP3 H219580 0.910 2.417 3.682 -0.3439 0.1733 -0.8316 18159TIP3 OH219581 12.037 3.821 11.187 -0.2083 0.3736 -0.4393 18159TIP3 H119582 12.121 3.784 11.158 0.1423 0.5418 0.3103 18159TIP3 H219583 12.057 3.858 11.274 -0.4104 2.7603 -1.3337 18160TIP3 OH219584 0.918 6.128 11.735 0.1578 -0.2375 -0.1227 18160TIP3 H119585 0.863 6.189 11.784 -0.1841 -1.1162 0.6309 18160TIP3 H219586 0.897 6.145 11.643 -0.5591 0.2041 0.1128 18161TIP3 OH219587 1.460 4.116 12.289 0.2719 0.1504 -0.0223 18161TIP3 H119588 1.471 4.097 12.382 -2.5995 1.2127 0.6506 18161TIP3 H219589 1.437 4.209 12.286 0.2171 0.1134 -1.7692 18162TIP3 OH219590 4.086 11.035 12.482 0.3722 0.3993 -0.3147 18162TIP3 H119591 4.167 11.047 12.531 2.4689 -0.3680 -3.3274 18162TIP3 H219592 4.079 10.940 12.470 -0.0746 0.5688 -1.4913 18163TIP3 OH219593 7.208 5.431 10.595 -0.0377 0.1716 -0.0433 18163TIP3 H119594 7.150 5.358 10.617 0.5824 -1.2013 -2.6467 18163TIP3 H219595 7.149 5.500 10.562 -0.5861 0.7974 2.0900 18164TIP3 OH219596 7.231 0.140 4.857 -0.4536 -0.0307 -0.1714 18164TIP3 H119597 7.234 0.072 4.790 -0.2484 0.3178 -0.5195 18164TIP3 H219598 7.180 0.211 4.818 0.8115 0.7258 -0.4813 18165TIP3 OH219599 0.950 9.360 2.404 -0.1759 -0.2298 0.3790 18165TIP3 H119600 0.935 9.429 2.340 -1.4946 -1.0290 -0.2229 18165TIP3 H219601 0.865 9.315 2.412 0.0079 -0.3046 2.5340 18166TIP3 OH219602 9.567 2.380 2.520 -0.4012 0.1647 -0.0750 18166TIP3 H119603 9.663 2.383 2.524 -0.4303 2.5121 0.7195 18166TIP3 H219604 9.539 2.403 2.609 -1.7136 -0.4341 -0.3162 18167TIP3 OH219605 8.488 6.341 13.159 0.1885 -0.2139 1.1230 18167TIP3 H119606 8.469 6.267 13.217 0.6752 -0.8739 0.4535 18167TIP3 H219607 8.530 6.302 13.083 1.1008 0.8218 1.0618 18168TIP3 OH219608 12.074 0.696 0.062 -0.0771 0.3498 0.1609 18168TIP3 H119609 11.982 0.693 0.089 0.1758 0.2088 1.0498 18168TIP3 H219610 12.080 0.774 0.007 -0.8428 0.0474 -0.3597 18169TIP3 OH219611 6.344 2.771 0.422 -0.1795 -0.4005 0.0254 18169TIP3 H119612 6.346 2.786 0.328 -0.0199 -2.5850 -0.3744 18169TIP3 H219613 6.378 2.852 0.461 2.7542 -0.5410 -1.9379 18170TIP3 OH219614 8.949 4.480 10.938 0.2624 0.1188 -0.0902 18170TIP3 H119615 8.913 4.392 10.953 -0.7309 0.6741 1.0070 18170TIP3 H219616 8.885 4.539 10.979 1.9141 1.2403 1.0126 18171TIP3 OH219617 6.204 9.664 1.714 0.4030 0.4344 0.2643 18171TIP3 H119618 6.113 9.637 1.704 0.1213 1.9557 -2.1910 18171TIP3 H219619 6.202 9.733 1.780 0.0894 -0.7017 1.4803 18172TIP3 OH219620 0.897 12.252 11.715 -0.0410 -0.1928 -0.1656 18172TIP3 H119621 0.848 12.184 11.763 -0.1889 -1.3460 -1.8520 18172TIP3 H219622 0.989 12.229 11.729 -0.0961 -1.1122 -1.1785 18173TIP3 OH219623 5.445 9.729 4.825 -0.0309 -0.3070 -0.2370 18173TIP3 H119624 5.470 9.654 4.879 0.3394 -0.4822 -0.6463 18173TIP3 H219625 5.433 9.692 4.737 -0.1654 0.0562 -0.3716 18174TIP3 OH219626 0.258 6.809 14.142 -0.0568 0.1363 0.3419 18174TIP3 H119627 0.260 6.799 14.047 -1.0140 -0.3670 0.3581 18174TIP3 H219628 0.175 6.853 14.160 0.3584 0.7197 0.9178 18175TIP3 OH219629 11.606 7.727 14.056 0.0636 0.2507 0.6839 18175TIP3 H119630 11.575 7.751 14.144 -2.0966 1.0113 -0.2215 18175TIP3 H219631 11.601 7.809 14.006 -0.0075 -0.4654 -0.5054 18176TIP3 OH219632 9.540 3.581 4.162 0.5536 0.2847 0.6034 18176TIP3 H119633 9.495 3.665 4.165 -1.1857 -0.6311 1.6966 18176TIP3 H219634 9.633 3.604 4.164 0.2421 2.2560 -2.0254 18177TIP3 OH219635 5.785 8.713 1.603 -0.0741 0.2319 0.2044 18177TIP3 H119636 5.792 8.677 1.692 0.5640 0.5289 0.2818 18177TIP3 H219637 5.718 8.780 1.610 -0.5458 -0.2424 0.2936 18178TIP3 OH219638 3.315 6.773 9.977 0.2586 -0.5533 -0.1180 18178TIP3 H119639 3.369 6.778 10.056 0.2972 -0.4725 -0.1494 18178TIP3 H219640 3.347 6.845 9.922 -2.2868 1.8762 1.3057 18179TIP3 OH219641 3.903 5.911 0.593 0.2779 0.3890 0.1219 18179TIP3 H119642 3.971 5.844 0.590 -0.2568 -0.1545 0.0316 18179TIP3 H219643 3.866 5.910 0.505 -0.5532 -0.0592 0.4680 18180TIP3 OH219644 5.892 9.018 2.568 0.1498 -0.5284 0.0013 18180TIP3 H119645 5.830 9.015 2.495 1.0847 -2.5693 -0.8071 18180TIP3 H219646 5.843 9.056 2.641 -1.9402 -1.7217 -0.7183 18181TIP3 OH219647 11.357 12.211 10.703 0.5793 0.5008 -0.2301 18181TIP3 H119648 11.273 12.174 10.677 1.1960 0.4733 -2.3498 18181TIP3 H219649 11.334 0.025 10.757 -0.7190 -1.5468 2.3362 18182TIP3 OH219650 5.953 0.422 12.803 -0.1252 -0.6361 0.3266 18182TIP3 H119651 5.953 0.330 12.777 -1.7297 -1.1864 1.9818 18182TIP3 H219652 5.885 0.462 12.749 -0.6194 -0.8447 0.7781 18183TIP3 OH219653 7.591 8.858 13.627 0.4662 -0.4355 -0.0133 18183TIP3 H119654 7.580 8.794 13.697 0.0139 0.1055 0.4228 18183TIP3 H219655 7.682 8.889 13.637 0.2666 -0.0242 0.6421 18184TIP3 OH219656 8.656 8.567 0.131 0.8299 -0.0111 -0.2844 18184TIP3 H119657 8.715 8.569 0.206 -0.3347 0.4843 0.6671 18184TIP3 H219658 8.616 8.654 0.130 1.9970 0.5725 -2.4922 18185TIP3 OH219659 9.860 3.727 2.324 -0.1050 -0.2595 -0.9279 18185TIP3 H119660 9.838 3.751 2.234 1.6353 1.4038 -0.9653 18185TIP3 H219661 9.935 3.782 2.346 -0.1660 -0.9981 1.3796 18186TIP3 OH219662 11.268 6.445 5.259 0.2102 -0.1105 0.0054 18186TIP3 H119663 11.311 6.362 5.237 1.5759 1.0762 -2.1898 18186TIP3 H219664 11.236 6.433 5.348 0.1728 -3.0497 -0.3156 18187TIP3 OH219665 11.349 10.187 13.316 -0.2611 0.4528 -0.0705 18187TIP3 H119666 11.332 10.275 13.351 0.7911 1.0379 -0.9604 18187TIP3 H219667 11.368 10.202 13.223 3.0065 -0.3188 0.3597 18188TIP3 OH219668 8.592 0.594 4.364 -0.2216 0.8031 -0.1049 18188TIP3 H119669 8.613 0.549 4.282 -2.0111 2.1188 -1.3627 18188TIP3 H219670 8.661 0.568 4.424 1.4543 0.1894 -2.1827 18189TIP3 OH219671 8.920 5.923 0.313 -0.4461 -0.4215 0.0307 18189TIP3 H119672 8.910 5.843 0.364 1.0387 -0.9245 -0.4064 18189TIP3 H219673 8.836 5.968 0.322 -0.6113 -1.0150 1.9912 18190TIP3 OH219674 9.299 9.451 1.755 -0.1622 0.4425 -0.1617 18190TIP3 H119675 9.347 9.520 1.711 0.0884 0.2106 -0.2575 18190TIP3 H219676 9.241 9.415 1.688 -0.9167 1.1322 0.1205 18191TIP3 OH219677 6.339 1.561 4.048 0.3322 -0.2339 0.3966 18191TIP3 H119678 6.255 1.549 4.092 1.0078 -0.2538 1.7287 18191TIP3 H219679 6.376 1.640 4.087 0.5596 0.2763 -0.8105 18192TIP3 OH219680 0.461 8.947 1.191 0.5173 -0.1903 -0.5712 18192TIP3 H119681 0.382 8.950 1.246 1.2032 0.4206 0.3991 18192TIP3 H219682 0.477 8.853 1.178 0.2442 -0.3447 0.1372 18193TIP3 OH219683 3.351 8.244 4.263 -0.5584 0.3047 0.1985 18193TIP3 H119684 3.403 8.245 4.183 -0.4211 0.1356 0.2842 18193TIP3 H219685 3.357 8.333 4.297 -0.8034 0.4347 -0.0983 18194TIP3 OH219686 11.423 4.553 10.511 0.0611 -0.0647 0.5767 18194TIP3 H119687 11.340 4.576 10.468 -1.5390 2.0405 4.3167 18194TIP3 H219688 11.471 4.635 10.515 1.4468 -0.8358 0.3361 18195TIP3 OH219689 4.925 7.208 2.131 -0.6181 -0.1540 -0.1081 18195TIP3 H119690 4.902 7.299 2.146 -2.1151 -0.5169 -0.0551 18195TIP3 H219691 5.001 7.193 2.186 -1.5820 0.5278 1.4638 18196TIP3 OH219692 10.323 0.265 9.726 0.3786 -0.4216 0.5197 18196TIP3 H119693 10.304 0.178 9.691 0.1520 -0.3700 0.5140 18196TIP3 H219694 10.360 0.248 9.813 -1.8220 -0.4790 1.5306 18197TIP3 OH219695 4.995 7.374 12.696 0.5441 -0.0018 -0.2062 18197TIP3 H119696 4.913 7.327 12.682 0.0439 0.4696 0.9862 18197TIP3 H219697 4.968 7.465 12.709 1.3650 0.3693 -0.9677 18198TIP3 OH219698 11.910 0.510 11.287 0.6197 0.3205 0.2315 18198TIP3 H119699 11.935 0.432 11.238 0.7430 0.3927 0.1774 18198TIP3 H219700 11.978 0.519 11.354 0.7068 0.4850 0.1211 18199TIP3 OH219701 10.531 9.806 13.200 -0.9705 -0.0341 0.1772 18199TIP3 H119702 10.547 9.734 13.139 -2.6529 0.1192 -0.4760 18199TIP3 H219703 10.562 9.884 13.154 -2.3227 0.0951 -0.5637 18200TIP3 OH219704 0.956 11.497 1.249 -0.1817 0.0893 0.2733 18200TIP3 H119705 0.932 11.444 1.173 -2.2329 0.8972 0.2748 18200TIP3 H219706 1.050 11.512 1.240 -0.2172 -0.5767 -1.6151 18201TIP3 OH219707 6.243 8.928 3.367 0.1717 0.2482 0.2863 18201TIP3 H119708 6.229 9.021 3.351 0.8554 0.1754 -0.8907 18201TIP3 H219709 6.156 8.889 3.358 -0.4106 0.9337 2.3651 18202TIP3 OH219710 9.819 0.313 10.424 -0.3180 -0.1969 -0.3496 18202TIP3 H119711 9.876 0.379 10.383 -0.1133 -0.4014 -0.3981 18202TIP3 H219712 9.818 0.241 10.361 1.4066 -1.2499 0.7309 18203TIP3 OH219713 3.406 8.567 2.879 -0.2684 0.2301 0.2088 18203TIP3 H119714 3.380 8.646 2.832 1.8485 1.4931 1.0231 18203TIP3 H219715 3.502 8.566 2.874 -0.2200 -3.2076 -1.1965 18204TIP3 OH219716 2.710 1.395 4.689 -0.4228 -0.3899 -0.0245 18204TIP3 H119717 2.678 1.473 4.643 1.3581 -0.7397 -1.9752 18204TIP3 H219718 2.742 1.429 4.773 -1.7403 0.5864 0.1341 18205TIP3 OH219719 2.748 3.843 1.733 -0.3250 0.1480 -0.0063 18205TIP3 H119720 2.761 3.882 1.647 -0.0109 0.6557 0.2658 18205TIP3 H219721 2.754 3.749 1.718 -0.3393 0.2329 -0.5509 18206TIP3 OH219722 7.325 5.860 0.128 -0.0551 0.1438 -0.7585 18206TIP3 H119723 7.295 5.772 0.104 -0.4600 0.3369 -0.9765 18206TIP3 H219724 7.420 5.851 0.137 -0.2097 -0.5674 0.3211 18207TIP3 OH219725 10.439 1.767 13.928 0.1936 -0.2821 0.1694 18207TIP3 H119726 10.345 1.786 13.921 0.3929 1.1446 0.9002 18207TIP3 H219727 10.477 1.849 13.960 1.5624 -1.1290 0.7863 18208TIP3 OH219728 0.665 3.555 2.456 0.0612 -0.1781 -0.2224 18208TIP3 H119729 0.654 3.536 2.549 1.1555 -2.3000 -0.4602 18208TIP3 H219730 0.760 3.554 2.443 -0.0953 -0.6937 -1.4829 18209TIP3 OH219731 10.991 11.290 2.958 0.4939 -0.0672 -0.4999 18209TIP3 H119732 10.951 11.301 3.044 0.8156 0.4958 -0.4172 18209TIP3 H219733 11.019 11.378 2.933 1.8269 -0.4560 -0.4720 18210TIP3 OH219734 4.674 8.273 11.525 -0.1581 -0.3794 0.1358 18210TIP3 H119735 4.618 8.210 11.479 -1.5057 1.4942 -0.9163 18210TIP3 H219736 4.626 8.294 11.605 0.7329 -1.3314 0.9504 18211TIP3 OH219737 9.055 7.114 14.048 -0.5452 -0.4907 0.1152 18211TIP3 H119738 9.077 7.061 13.971 -0.0697 -0.3415 0.1433 18211TIP3 H219739 8.983 7.170 14.019 -0.0407 -0.0894 -0.3725 18212TIP3 OH219740 6.709 9.300 11.874 0.4217 0.1398 0.0198 18212TIP3 H119741 6.681 9.273 11.961 -2.2555 0.8324 -0.5518 18212TIP3 H219742 6.707 9.219 11.823 -1.0683 0.2105 -0.0901 18213TIP3 OH219743 9.847 1.720 3.562 -0.6350 -0.0516 0.1800 18213TIP3 H119744 9.796 1.791 3.602 -1.7617 -1.6442 1.7482 18213TIP3 H219745 9.879 1.669 3.637 1.7668 -0.1862 -0.8247 18214TIP3 OH219746 6.691 3.334 12.730 0.1517 1.0648 -0.0778 18214TIP3 H119747 6.609 3.379 12.710 0.1493 1.1382 0.0899 18214TIP3 H219748 6.734 3.391 12.794 0.2950 0.9860 -0.1033 18215TIP3 OH219749 12.233 9.999 1.910 0.1130 0.4545 0.4854 18215TIP3 H119750 12.190 10.009 1.995 0.8548 -1.0221 1.0571 18215TIP3 H219751 12.177 9.938 1.862 -0.6002 1.6945 -0.3385 18216TIP3 OH219752 10.201 3.004 3.224 0.5399 0.1146 0.1117 18216TIP3 H119753 10.279 2.974 3.271 1.5655 1.6135 -0.5723 18216TIP3 H219754 10.206 3.099 3.227 -0.7016 0.2366 -0.8921 18217TIP3 OH219755 11.785 8.463 12.942 -0.0182 -0.3398 -0.3252 18217TIP3 H119756 11.756 8.521 13.012 -3.2356 -1.4546 -0.5623 18217TIP3 H219757 11.715 8.398 12.934 2.1679 -2.7233 -1.8185 18218TIP3 OH219758 6.575 4.728 10.910 -0.2809 0.1884 0.2390 18218TIP3 H119759 6.577 4.790 10.837 1.0320 0.9709 0.8991 18218TIP3 H219760 6.634 4.658 10.884 -0.3290 0.1353 0.2729 18219TIP3 OH219761 10.838 7.783 13.664 0.0320 0.0518 -0.4811 18219TIP3 H119762 10.884 7.725 13.724 -1.0448 2.0110 2.4945 18219TIP3 H219763 10.764 7.731 13.632 -0.1292 -0.7010 1.0086 18220TIP3 OH219764 8.541 0.926 2.165 -0.1636 0.1659 -0.4046 18220TIP3 H119765 8.462 0.872 2.156 1.0826 -1.8213 -0.0239 18220TIP3 H219766 8.603 0.888 2.103 0.7751 1.1541 -0.0987 18221TIP3 OH219767 11.164 9.929 3.521 -0.4259 0.5395 -0.8700 18221TIP3 H119768 11.198 9.853 3.569 -0.1130 1.0283 -0.3006 18221TIP3 H219769 11.159 9.900 3.430 -0.8915 -0.3652 -0.5720 18222TIP3 OH219770 4.033 8.450 10.668 -0.0185 -0.5001 -0.3056 18222TIP3 H119771 4.077 8.431 10.585 -0.3358 -2.2773 -0.0931 18222TIP3 H219772 4.065 8.383 10.729 2.4508 2.3932 1.9209 18223TIP3 OH219773 11.779 3.925 10.864 0.1662 -0.3350 -0.2966 18223TIP3 H119774 11.760 3.927 10.958 -2.0468 -1.3013 -0.6714 18223TIP3 H219775 11.754 4.012 10.832 -4.9061 -1.7092 -0.8782 18224TIP3 OH219776 9.012 10.274 11.216 -0.5287 0.2029 0.0156 18224TIP3 H119777 9.085 10.288 11.155 1.3334 -1.2627 1.7573 18224TIP3 H219778 9.034 10.328 11.292 -1.0841 -0.4809 0.6778 18225TIP3 OH219779 1.429 1.830 3.713 0.5811 -0.3334 -0.2476 18225TIP3 H119780 1.471 1.750 3.746 -0.9676 -1.1806 -0.1986 18225TIP3 H219781 1.396 1.873 3.792 1.9186 0.6855 -0.2206 18226TIP3 OH219782 11.746 6.300 3.604 -0.2194 -0.3162 -0.5759 18226TIP3 H119783 11.821 6.313 3.546 -0.3287 1.3068 -0.3988 18226TIP3 H219784 11.693 6.379 3.593 -1.4684 -1.0348 -0.0320 18227TIP3 OH219785 10.632 4.198 3.365 0.0870 -0.0155 -0.2468 18227TIP3 H119786 10.681 4.231 3.290 -2.3874 -0.7202 -2.3098 18227TIP3 H219787 10.547 4.240 3.358 -0.6691 -1.1854 1.3894 18228TIP3 OH219788 6.274 5.865 12.940 -0.1146 0.2243 -0.0671 18228TIP3 H119789 6.257 5.958 12.953 -0.3461 0.2893 -0.8053 18228TIP3 H219790 6.286 5.830 13.029 -1.0391 0.7643 0.2882 18229TIP3 OH219791 8.819 4.371 3.477 -0.2663 -0.2479 0.1095 18229TIP3 H119792 8.842 4.350 3.386 0.3116 1.3293 -0.1408 18229TIP3 H219793 8.728 4.342 3.485 -0.1448 -0.9370 -0.7803 18230TIP3 OH219794 9.756 9.633 1.706 0.3503 0.5081 0.0642 18230TIP3 H119795 9.826 9.690 1.736 1.2742 -1.0708 1.0489 18230TIP3 H219796 9.799 9.572 1.646 -0.0436 -0.7569 1.0190 18231TIP3 OH219797 8.588 2.663 13.454 0.3547 -0.6457 -0.1296 18231TIP3 H119798 8.598 2.646 13.548 -0.1087 1.9602 0.4555 18231TIP3 H219799 8.502 2.628 13.432 1.0047 -2.5128 0.0192 18232TIP3 OH219800 9.581 4.491 13.712 0.4744 -0.2842 -0.0455 18232TIP3 H119801 9.523 4.415 13.716 1.1205 -0.7407 2.7358 18232TIP3 H219802 9.669 4.454 13.704 0.7427 0.1690 0.6555 18233TIP3 OH219803 9.800 2.641 1.274 -0.5510 -0.6390 0.2981 18233TIP3 H119804 9.852 2.579 1.326 0.2524 -0.3491 -0.1392 18233TIP3 H219805 9.710 2.626 1.301 -0.5501 -2.9568 -0.7469 18234TIP3 OH219806 1.405 10.792 11.119 -0.2468 0.4026 -0.0122 18234TIP3 H119807 1.471 10.816 11.054 -0.2918 1.1375 0.2088 18234TIP3 H219808 1.448 10.806 11.203 -0.6529 0.8006 0.1327 18235TIP3 OH219809 5.423 6.480 13.746 -0.1335 -0.2651 0.7055 18235TIP3 H119810 5.502 6.533 13.757 -0.7760 0.6410 1.1273 18235TIP3 H219811 5.351 6.540 13.766 -0.9835 -0.8339 -0.5043 18236TIP3 OH219812 5.617 4.908 11.854 -0.2613 -0.4030 0.2149 18236TIP3 H119813 5.642 4.926 11.764 0.7086 -1.1782 0.3072 18236TIP3 H219814 5.551 4.838 11.848 0.4240 -1.0566 0.1310 18237TIP3 OH219815 1.987 9.143 0.482 0.2333 0.6282 0.3417 18237TIP3 H119816 1.993 9.208 0.412 0.1325 1.3633 0.9964 18237TIP3 H219817 2.025 9.064 0.445 -1.8678 0.3117 -1.3285 18238TIP3 OH219818 11.657 2.538 1.444 0.3330 0.0134 0.1404 18238TIP3 H119819 11.613 2.597 1.505 0.1035 1.1325 -1.0778 18238TIP3 H219820 11.599 2.462 1.437 -0.6599 0.7948 -0.2705 18239TIP3 OH219821 8.275 10.454 11.453 0.2931 -0.7783 0.1125 18239TIP3 H119822 8.360 10.495 11.466 0.1373 0.4269 -2.1834 18239TIP3 H219823 8.289 10.362 11.474 2.1348 -0.5910 -0.1303 18240TIP3 OH219824 11.209 8.865 13.542 0.0214 -0.2467 0.3921 18240TIP3 H119825 11.116 8.851 13.523 -0.0752 -1.0143 1.3648 18240TIP3 H219826 11.227 8.953 13.509 -1.2651 0.2521 0.9524 18241TIP3 OH219827 2.060 5.496 12.183 -0.2396 0.2297 0.6033 18241TIP3 H119828 1.966 5.484 12.171 -0.5412 2.8688 -0.2523 18241TIP3 H219829 2.078 5.584 12.149 2.4080 0.1290 1.4995 18242TIP3 OH219830 0.723 7.717 11.041 0.3163 0.0263 0.2689 18242TIP3 H119831 0.777 7.721 10.962 0.0538 0.4912 0.1086 18242TIP3 H219832 0.693 7.807 11.054 -2.1636 -0.5561 -0.8450 18243TIP3 OH219833 2.364 0.561 0.357 0.6019 0.3338 -0.1949 18243TIP3 H119834 2.440 0.548 0.414 -0.0240 0.7756 0.7635 18243TIP3 H219835 2.372 0.492 0.291 0.9493 -0.6830 0.8570 18244TIP3 OH219836 6.265 7.672 2.953 -0.6718 -0.2423 0.3136 18244TIP3 H119837 6.216 7.604 2.908 -0.1985 -1.3048 1.3523 18244TIP3 H219838 6.314 7.717 2.884 0.3835 -2.0957 -0.2131 18245TIP3 OH219839 11.793 9.137 4.115 -0.9187 0.0270 0.0825 18245TIP3 H119840 11.839 9.095 4.042 2.2338 1.0357 1.3503 18245TIP3 H219841 11.708 9.162 4.078 -1.0278 -2.9716 -2.0761 18246TIP3 OH219842 2.577 6.586 10.630 -0.1801 0.0219 0.4754 18246TIP3 H119843 2.657 6.616 10.673 -0.4978 -0.2352 1.2599 18246TIP3 H219844 2.506 6.632 10.676 -0.4326 1.4425 -1.1934 18247TIP3 OH219845 1.745 0.684 11.071 -0.0473 0.6955 0.1338 18247TIP3 H119846 1.728 0.671 11.164 1.6329 0.9277 0.4962 18247TIP3 H219847 1.698 0.612 11.028 1.2522 -0.9737 1.3589 18248TIP3 OH219848 3.088 9.574 12.994 0.0438 1.0879 -0.0623 18248TIP3 H119849 3.108 9.555 12.902 0.7606 -0.9094 0.4384 18248TIP3 H219850 3.172 9.561 13.039 -0.8675 -0.8986 1.2249 18249TIP3 OH219851 0.909 2.008 9.971 -0.2850 -0.3243 0.0119 18249TIP3 H119852 0.858 2.059 9.907 0.6619 1.2261 0.4212 18249TIP3 H219853 0.863 1.925 9.978 -1.2646 0.0389 -1.5620 18250TIP3 OH219854 5.705 5.754 13.339 -0.1302 -0.0536 0.5322 18250TIP3 H119855 5.734 5.841 13.369 3.1881 -0.9554 0.3990 18250TIP3 H219856 5.647 5.723 13.409 -0.0691 1.6116 1.3920 18251TIP3 OH219857 7.684 9.801 0.267 -0.0375 -0.2813 -0.5020 18251TIP3 H119858 7.694 9.767 0.356 -0.6059 -0.0951 -0.3659 18251TIP3 H219859 7.589 9.803 0.252 0.0192 0.6168 -0.7555 18252TIP3 OH219860 11.483 4.851 12.698 -0.2440 0.1680 0.1301 18252TIP3 H119861 11.513 4.777 12.646 2.2737 1.3401 -0.2423 18252TIP3 H219862 11.552 4.865 12.763 -0.6518 2.1367 0.2157 18253TIP3 OH219863 0.015 8.909 8.646 0.0183 -0.4665 -0.3032 18253TIP3 H119864 12.220 8.904 8.723 -1.3181 1.4922 -1.0654 18253TIP3 H219865 0.102 8.927 8.680 -0.2690 -1.1489 0.8109 18254TIP3 OH219866 2.667 3.429 8.809 0.0587 0.1019 -0.7661 18254TIP3 H119867 2.756 3.440 8.777 0.5024 -0.5567 0.2140 18254TIP3 H219868 2.637 3.519 8.828 0.7523 0.2765 -0.4647 18255TIP3 OH219869 6.047 3.922 13.679 0.3805 -0.4416 -0.4496 18255TIP3 H119870 6.091 3.997 13.719 1.1220 -0.1830 -1.7269 18255TIP3 H219871 6.118 3.866 13.647 -0.1084 -2.1879 1.2720 18256TIP3 OH219872 4.783 5.152 2.694 0.3042 0.4397 -0.1304 18256TIP3 H119873 4.797 5.199 2.611 1.2044 -0.9725 -0.8268 18256TIP3 H219874 4.729 5.077 2.670 -2.4630 1.8702 1.2471 18257TIP3 OH219875 2.168 9.660 0.956 -0.1429 -0.8738 0.0578 18257TIP3 H119876 2.091 9.604 0.944 -1.2200 0.4585 0.3846 18257TIP3 H219877 2.132 9.749 0.962 1.6100 0.0975 -2.1907 18258TIP3 OH219878 5.943 7.249 12.382 -0.4697 0.2984 0.1863 18258TIP3 H119879 5.898 7.238 12.465 -1.2157 3.4487 0.3401 18258TIP3 H219880 5.875 7.274 12.320 0.4343 0.5835 -0.7290 18259TIP3 OH219881 1.849 9.002 13.665 0.2636 -0.2382 0.3076 18259TIP3 H119882 1.892 8.948 13.730 0.0427 0.0336 0.6844 18259TIP3 H219883 1.892 8.980 13.583 -0.1445 -1.3306 0.3684 18260TIP3 OH219884 4.386 10.618 1.104 0.1403 0.4249 0.1308 18260TIP3 H119885 4.381 10.533 1.061 -0.5916 -0.3119 1.6152 18260TIP3 H219886 4.418 10.677 1.036 1.0641 -1.1040 -0.8100 18261TIP3 OH219887 2.038 2.534 10.487 0.3704 -0.3927 0.1927 18261TIP3 H119888 1.991 2.570 10.562 -0.2282 -2.1112 0.6800 18261TIP3 H219889 2.129 2.529 10.516 0.4328 0.5340 0.1782 18262TIP3 OH219890 9.147 0.582 2.739 -0.1463 -0.6063 -0.2869 18262TIP3 H119891 9.169 0.492 2.715 -0.1077 -0.4170 -0.9638 18262TIP3 H219892 9.231 0.622 2.764 0.0249 -0.4083 -1.1510 18263TIP3 OH219893 3.334 11.543 1.301 0.3969 -0.2140 -0.5444 18263TIP3 H119894 3.395 11.603 1.257 0.0734 2.3525 2.1865 18263TIP3 H219895 3.248 11.580 1.284 0.2046 0.3082 1.3730 18264TIP3 OH219896 11.265 12.005 0.580 -0.2380 -0.6498 0.1413 18264TIP3 H119897 11.170 11.992 0.573 -0.8082 1.3553 2.6773 18264TIP3 H219898 11.295 12.010 0.489 -2.6250 -0.8755 -0.7339 18265TIP3 OH219899 6.509 4.086 11.847 0.9058 0.1608 -0.7432 18265TIP3 H119900 6.499 4.181 11.846 -1.1823 -0.0145 -1.4844 18265TIP3 H219901 6.426 4.053 11.814 1.4063 -1.9579 -0.0326 18266TIP3 OH219902 10.897 11.316 11.280 -0.5349 0.2342 -0.2001 18266TIP3 H119903 10.825 11.333 11.219 -1.2439 -2.1061 -0.1126 18266TIP3 H219904 10.965 11.276 11.227 -1.3537 -2.3018 0.5079 18267TIP3 OH219905 0.470 2.609 4.433 -0.1080 0.2422 0.6899 18267TIP3 H119906 0.524 2.555 4.490 0.1795 -0.3100 -0.0950 18267TIP3 H219907 0.391 2.557 4.419 -1.0932 1.2391 2.2110 18268TIP3 OH219908 2.535 3.694 3.180 -0.0758 0.1420 -0.0792 18268TIP3 H119909 2.485 3.727 3.255 0.2201 -0.4700 0.3896 18268TIP3 H219910 2.572 3.611 3.210 0.8065 0.3439 -0.5990 18269TIP3 OH219911 2.281 4.803 10.767 -0.1605 -0.3998 -0.3531 18269TIP3 H119912 2.232 4.751 10.831 -0.2324 1.4734 1.2020 18269TIP3 H219913 2.351 4.843 10.818 -0.3533 1.3401 -1.3854 18270TIP3 OH219914 2.453 2.551 1.150 0.1093 0.8774 0.2443 18270TIP3 H119915 2.438 2.503 1.069 -1.4126 2.1258 -0.2612 18270TIP3 H219916 2.463 2.642 1.123 1.7559 1.0434 1.2854 18271TIP3 OH219917 3.780 1.513 8.776 -0.5349 -0.3048 0.2947 18271TIP3 H119918 3.702 1.461 8.791 -0.5865 -0.7394 -1.2882 18271TIP3 H219919 3.754 1.603 8.797 -1.5358 -0.4147 -0.4456 18272TIP3 OH219920 5.714 11.550 0.548 -0.1286 -0.4455 0.5122 18272TIP3 H119921 5.712 11.628 0.604 -0.3250 -0.4716 0.5418 18272TIP3 H219922 5.696 11.477 0.608 1.5970 -0.6853 0.7704 18273TIP3 OH219923 2.946 11.041 1.724 0.1059 0.4300 0.4661 18273TIP3 H119924 2.912 11.126 1.750 0.5170 1.1398 -1.1782 18273TIP3 H219925 3.022 11.061 1.669 1.0334 -1.0365 1.1632 18274TIP3 OH219926 0.858 2.872 11.906 -0.1758 0.5242 0.3958 18274TIP3 H119927 0.864 2.845 11.998 -1.0097 -1.1227 0.0140 18274TIP3 H219928 0.946 2.859 11.871 -0.4814 -1.6545 0.2913 18275TIP3 OH219929 3.628 6.014 0.433 0.3335 0.1867 0.6636 18275TIP3 H119930 3.539 6.004 0.399 0.2822 -0.5561 1.0133 18275TIP3 H219931 3.659 5.925 0.448 1.4751 0.3886 -0.2879 18276TIP3 OH219932 3.915 6.795 12.047 0.2740 -0.1072 0.2667 18276TIP3 H119933 3.870 6.876 12.024 1.3478 0.7444 1.0819 18276TIP3 H219934 3.954 6.765 11.965 -0.9290 -0.3440 -0.2433 18277TIP3 OH219935 1.875 8.753 14.129 0.5332 0.1877 -0.8446 18277TIP3 H119936 1.909 8.665 14.115 -0.8919 -0.4383 -0.4850 18277TIP3 H219937 1.942 8.796 14.183 0.8274 -0.9514 -0.2718 18278TIP3 OH219938 9.933 5.558 10.554 0.0793 0.1798 0.1128 18278TIP3 H119939 9.875 5.601 10.617 1.0894 1.0597 0.4685 18278TIP3 H219940 9.965 5.480 10.601 1.0002 0.9487 0.7914 18279TIP3 OH219941 0.384 8.747 12.859 -0.0413 -0.2587 0.2514 18279TIP3 H119942 0.329 8.683 12.814 -0.7425 -0.1072 0.8785 18279TIP3 H219943 0.467 8.702 12.873 -0.1315 -0.6187 -0.3710 18280TIP3 OH219944 3.761 0.354 11.317 0.3162 0.0168 0.3291 18280TIP3 H119945 3.708 0.388 11.245 0.0431 -0.2283 0.4097 18280TIP3 H219946 3.843 0.402 11.312 -0.1071 0.7762 0.5165 18281TIP3 OH219947 4.441 4.293 3.909 0.0612 -0.1033 -0.4627 18281TIP3 H119948 4.439 4.244 3.992 1.3533 0.2184 -0.2160 18281TIP3 H219949 4.367 4.353 3.914 -1.2836 -1.6798 -0.5686 18282TIP3 OH219950 7.124 5.348 9.803 -0.0015 -0.2052 0.2175 18282TIP3 H119951 7.040 5.348 9.757 0.0805 -1.6305 0.0165 18282TIP3 H219952 7.132 5.259 9.838 1.2647 0.0105 0.5359 18283TIP3 OH219953 7.733 7.433 4.371 0.0779 0.0537 -0.2270 18283TIP3 H119954 7.637 7.428 4.368 0.1431 -1.9633 -0.4527 18283TIP3 H219955 7.761 7.392 4.289 1.1355 -1.4738 0.8367 18284TIP3 OH219956 0.754 3.732 8.757 0.3268 -0.0757 -0.0816 18284TIP3 H119957 0.787 3.657 8.708 -0.8715 0.7196 -2.2461 18284TIP3 H219958 0.793 3.808 8.712 -0.5634 0.6794 0.3944 18285TIP3 OH219959 6.740 12.226 0.491 0.1582 -0.3169 -0.6189 18285TIP3 H119960 6.789 12.204 0.412 0.0747 0.2523 -0.8384 18285TIP3 H219961 6.806 12.238 0.558 0.3079 0.1534 -0.8422 18286TIP3 OH219962 12.048 7.111 2.556 0.1966 0.0722 -0.1262 18286TIP3 H119963 12.120 7.049 2.564 1.1511 1.1574 -0.0085 18286TIP3 H219964 11.977 7.073 2.609 0.7953 -0.8415 0.0368 18287TIP3 OH219965 8.509 5.874 0.256 -0.8818 -0.3279 0.1873 18287TIP3 H119966 8.486 5.867 0.163 -1.2464 -2.5180 0.3883 18287TIP3 H219967 8.570 5.948 0.260 -0.1199 -0.7550 -1.9330 18288TIP3 OH219968 5.471 11.598 12.491 0.0013 -0.2413 -0.5887 18288TIP3 H119969 5.495 11.671 12.548 1.9590 -3.0901 2.6024 18288TIP3 H219970 5.555 11.560 12.463 -0.8423 -2.3704 -0.4700 18289TIP3 OH219971 5.392 1.583 5.244 -0.1931 -0.1874 -0.0295 18289TIP3 H119972 5.487 1.594 5.236 -0.2652 1.1158 0.6752 18289TIP3 H219973 5.367 1.641 5.316 -1.6595 0.2149 -0.8248 18290TIP3 OH219974 10.263 5.581 9.555 0.1401 -0.6593 0.4189 18290TIP3 H119975 10.202 5.558 9.625 0.6503 -0.1806 1.0343 18290TIP3 H219976 10.254 5.510 9.491 -1.4247 -0.3584 0.2437 18291TIP3 OH219977 6.497 10.617 4.538 -0.5987 -0.0147 0.2896 18291TIP3 H119978 6.578 10.602 4.585 -0.2466 -0.9780 -0.5652 18291TIP3 H219979 6.445 10.672 4.595 0.2262 -0.2841 1.3241 18292TIP3 OH219980 0.102 2.960 8.914 -0.8429 -0.2734 -0.0884 18292TIP3 H119981 0.050 2.949 8.993 -2.0693 0.8198 -0.7027 18292TIP3 H219982 0.071 2.891 8.856 -0.8822 -0.2647 -0.0780 18293TIP3 OH219983 0.158 8.020 0.102 0.6006 -0.2160 -0.1271 18293TIP3 H119984 0.118 8.091 0.053 -1.4080 -0.3173 1.2469 18293TIP3 H219985 0.115 8.022 0.187 0.5295 -3.0134 -0.0030 18294TIP3 OH219986 11.155 3.718 4.822 0.0829 0.2164 -0.0516 18294TIP3 H119987 11.235 3.715 4.769 -0.4568 -1.1291 -0.8352 18294TIP3 H219988 11.095 3.773 4.771 -1.1105 -2.5725 -1.9581 18295TIP3 OH219989 4.243 10.250 13.740 0.0530 0.1914 -0.3926 18295TIP3 H119990 4.175 10.265 13.675 -1.6173 -2.6837 0.4793 18295TIP3 H219991 4.312 10.202 13.694 -0.3202 -0.3038 -0.4359 18296TIP3 OH219992 10.300 0.893 13.289 -1.0683 -0.1156 0.1190 18296TIP3 H119993 10.296 0.957 13.360 1.6630 -0.1458 0.4173 18296TIP3 H219994 10.254 0.816 13.324 -0.1171 0.0086 1.7766 18297TIP3 OH219995 1.887 0.806 3.310 0.2624 -0.0868 0.0166 18297TIP3 H119996 1.810 0.755 3.335 0.9362 -0.0088 2.5386 18297TIP3 H219997 1.853 0.895 3.295 -0.4027 -0.4844 -0.9215 18298TIP3 OH219998 7.997 3.287 12.017 0.2173 0.2870 -0.1562 18298TIP3 H119999 7.932 3.217 12.018 1.2857 -0.7275 -0.5415 18298TIP3 H220000 8.054 3.269 12.092 2.1392 -0.8860 -1.7877 18299TIP3 OH220001 12.002 9.451 10.566 -0.3828 -0.3977 0.1904 18299TIP3 H120002 12.030 9.361 10.548 0.7413 -0.5033 2.1355 18299TIP3 H220003 11.966 9.447 10.655 0.7380 1.2629 0.7610 18300TIP3 OH220004 10.473 1.173 1.646 -0.3548 -0.1107 -0.6432 18300TIP3 H120005 10.410 1.233 1.607 -3.3302 -2.0598 0.8100 18300TIP3 H220006 10.497 1.113 1.575 1.2585 1.5834 -1.6232 18301TIP3 OH220007 5.884 7.051 9.495 0.3641 0.2953 0.2800 18301TIP3 H120008 5.939 7.127 9.514 -0.4385 0.5934 1.5629 18301TIP3 H220009 5.940 6.994 9.443 1.3951 1.2211 0.3229 18302TIP3 OH220010 1.992 4.595 1.176 -0.1888 -0.2352 0.0622 18302TIP3 H120011 1.999 4.681 1.219 -0.3055 -0.4153 0.4499 18302TIP3 H220012 2.078 4.580 1.138 -0.1726 0.0617 -0.0167 18303TIP3 OH220013 11.223 3.893 11.153 0.4421 0.0848 0.0649 18303TIP3 H120014 11.279 3.828 11.111 -0.2017 -0.0995 -0.5303 18303TIP3 H220015 11.223 3.968 11.093 -0.4911 -0.1818 -0.2855 18304TIP3 OH220016 1.339 8.268 9.589 0.2313 -0.1798 -0.5288 18304TIP3 H120017 1.395 8.231 9.521 0.0959 1.0833 -1.3619 18304TIP3 H220018 1.397 8.326 9.639 0.0948 -0.3129 -0.2145 18305TIP3 OH220019 8.852 12.175 10.710 0.3090 0.1392 0.3357 18305TIP3 H120020 8.830 12.088 10.677 -0.7704 0.3478 0.4679 18305TIP3 H220021 8.841 12.233 10.636 -0.7664 0.4142 0.7023 18306TIP3 OH220022 8.858 4.641 2.888 0.0918 -0.2993 0.1812 18306TIP3 H120023 8.874 4.715 2.946 -0.4212 -0.9572 1.1970 18306TIP3 H220024 8.903 4.568 2.929 -1.4769 -1.1000 0.5495 18307TIP3 OH220025 4.531 8.484 11.300 -0.0480 -0.1817 -0.2492 18307TIP3 H120026 4.578 8.506 11.220 -0.3910 -1.5503 -0.8720 18307TIP3 H220027 4.438 8.498 11.278 -0.2415 -1.6605 -0.5253 18308TIP3 OH220028 5.166 7.192 0.877 -0.1153 -0.5047 0.2792 18308TIP3 H120029 5.225 7.218 0.947 0.6598 -0.0015 -0.5485 18308TIP3 H220030 5.114 7.270 0.858 -1.0978 -0.9506 1.0230 18309TIP3 OH220031 8.724 2.072 2.514 0.7410 0.4821 -0.1617 18309TIP3 H120032 8.794 2.137 2.505 -0.6424 2.3156 1.4372 18309TIP3 H220033 8.649 2.113 2.471 0.0916 -0.5511 -0.0285 18310TIP3 OH220034 11.952 0.917 1.843 0.0031 -0.8354 -0.2244 18310TIP3 H120035 11.941 1.010 1.863 -0.5878 -1.0077 0.2825 18310TIP3 H220036 12.039 0.895 1.877 0.1275 -0.4834 -0.3081 18311TIP3 OH220037 7.966 5.400 11.263 -0.1605 -0.0305 -0.1867 18311TIP3 H120038 8.036 5.450 11.222 0.3719 -0.5943 0.0173 18311TIP3 H220039 7.892 5.461 11.266 -0.0176 0.2310 -1.3738 18312TIP3 OH220040 4.916 5.710 0.666 -0.3325 0.6979 -0.1330 18312TIP3 H120041 4.846 5.676 0.722 -0.2942 2.6353 1.2093 18312TIP3 H220042 4.957 5.632 0.629 -2.3125 -0.5483 0.1099 18313TIP3 OH220043 3.666 9.414 2.883 -0.3840 0.6544 -0.0989 18313TIP3 H120044 3.696 9.489 2.934 -1.0129 0.7678 0.1192 18313TIP3 H220045 3.571 9.413 2.897 -0.1710 -1.4936 1.6928 18314TIP3 OH220046 8.651 7.944 0.636 0.3843 0.2514 -0.3401 18314TIP3 H120047 8.745 7.961 0.638 0.6457 -0.9640 -1.2092 18314TIP3 H220048 8.631 7.934 0.543 -0.0784 -2.1406 -0.0273 18315TIP3 OH220049 0.660 4.695 11.980 0.8280 0.1620 0.3955 18315TIP3 H120050 0.731 4.716 12.041 0.7113 -1.1426 1.0052 18315TIP3 H220051 0.689 4.731 11.896 2.1415 -0.2181 0.6602 18316TIP3 OH220052 2.148 2.140 11.665 0.2730 -0.4615 -0.0128 18316TIP3 H120053 2.125 2.078 11.595 1.5679 -0.1914 -0.7144 18316TIP3 H220054 2.147 2.225 11.622 -2.7504 0.2451 1.2262 18317TIP3 OH220055 2.823 1.125 13.367 0.9423 0.3546 -0.0149 18317TIP3 H120056 2.885 1.160 13.303 0.9849 1.7191 0.7231 18317TIP3 H220057 2.743 1.109 13.318 1.0469 1.1698 -0.4764 18318TIP3 OH220058 3.971 5.908 9.580 0.0387 0.5030 -0.5497 18318TIP3 H120059 4.052 5.958 9.590 0.8758 -0.8725 -0.2214 18318TIP3 H220060 3.902 5.974 9.576 1.3404 1.8738 -3.2000 18319TIP3 OH220061 0.534 5.003 9.929 -0.5457 0.0166 0.4970 18319TIP3 H120062 0.446 4.973 9.955 -0.1669 -0.6941 0.9922 18319TIP3 H220063 0.584 4.922 9.917 0.2502 0.4275 0.9655 18320TIP3 OH220064 7.770 10.973 1.190 0.1141 -0.0525 -0.3712 18320TIP3 H120065 7.771 10.887 1.148 1.1249 0.4095 -1.3224 18320TIP3 H220066 7.686 11.011 1.164 -0.0155 -0.4617 -0.5625 18321TIP3 OH220067 3.147 4.556 2.956 0.5861 0.2961 -0.9261 18321TIP3 H120068 3.142 4.552 3.051 0.2239 1.1577 -0.8985 18321TIP3 H220069 3.181 4.644 2.937 1.2166 -0.0792 -1.5740 18322TIP3 OH220070 0.082 10.569 13.554 0.0452 0.8296 -0.0080 18322TIP3 H120071 12.257 10.599 13.525 -0.2967 -0.1635 -0.0481 18322TIP3 H220072 0.116 10.519 13.480 -0.2692 -0.6065 0.7812 18323TIP3 OH220073 3.654 2.584 12.669 -0.3544 0.3984 0.4980 18323TIP3 H120074 3.677 2.577 12.762 -0.2773 -2.2470 0.3340 18323TIP3 H220075 3.558 2.577 12.668 -0.3069 -0.2157 0.3280 18324TIP3 OH220076 1.991 9.807 0.651 -0.3194 -0.4453 0.7455 18324TIP3 H120077 1.935 9.743 0.694 -0.3372 -1.2498 -0.4264 18324TIP3 H220078 2.033 9.854 0.723 -1.3800 -0.8105 1.6337 18325TIP3 OH220079 11.475 0.793 3.532 0.1741 0.1450 0.1252 18325TIP3 H120080 11.380 0.799 3.523 0.0322 0.2636 1.4971 18325TIP3 H220081 11.489 0.715 3.586 0.9683 -0.8543 -1.4521 18326TIP3 OH220082 1.318 3.003 1.378 -0.1758 0.2123 0.1265 18326TIP3 H120083 1.401 3.051 1.367 0.0314 -0.4247 -1.4924 18326TIP3 H220084 1.280 3.002 1.290 -1.1736 -0.8111 0.5479 18327TIP3 OH220085 7.996 3.109 11.285 -0.0377 -0.4421 -0.2110 18327TIP3 H120086 8.067 3.061 11.243 -1.4667 -0.9322 -2.2051 18327TIP3 H220087 7.929 3.043 11.303 -0.6592 0.2532 0.1341 18328TIP3 OH220088 6.099 2.798 2.808 -0.2593 -0.0408 0.0363 18328TIP3 H120089 6.153 2.811 2.885 -0.1711 0.1641 -0.0626 18328TIP3 H220090 6.158 2.760 2.742 -0.2707 0.0463 -0.0236 18329TIP3 OH220091 6.359 11.976 2.619 0.0996 -0.4405 -0.4057 18329TIP3 H120092 6.405 12.013 2.695 0.5873 0.0442 -0.9248 18329TIP3 H220093 6.401 11.892 2.604 1.2061 0.2316 -1.2032 18330TIP3 OH220094 3.078 6.159 13.690 0.1455 -0.0463 -0.0133 18330TIP3 H120095 3.122 6.214 13.625 -0.3569 1.3862 0.8181 18330TIP3 H220096 3.118 6.072 13.678 -0.0893 0.0950 -2.3614 18331TIP3 OH220097 3.489 3.159 1.886 0.6544 0.0259 -0.2203 18331TIP3 H120098 3.557 3.212 1.845 -0.4020 0.6809 -1.1765 18331TIP3 H220099 3.417 3.219 1.900 0.2098 -0.6883 0.6751 18332TIP3 OH220100 5.155 9.171 2.795 0.3397 0.0335 -0.3098 18332TIP3 H120101 5.150 9.078 2.817 2.0707 0.6235 3.5554 18332TIP3 H220102 5.068 9.205 2.816 0.4256 -0.3414 0.7086 18333TIP3 OH220103 1.145 0.049 9.308 0.0947 -0.3751 -0.2074 18333TIP3 H120104 1.222 12.255 9.306 0.9996 0.8507 -2.4557 18333TIP3 H220105 1.078 0.000 9.259 0.2689 -0.3454 -0.4766 18334TIP3 OH220106 1.683 9.603 9.628 -0.5057 -0.2550 -0.1643 18334TIP3 H120107 1.615 9.604 9.560 0.8894 0.5516 -1.6123 18334TIP3 H220108 1.672 9.687 9.672 0.4526 0.5469 -1.3852 18335TIP3 OH220109 9.634 2.192 14.029 -0.3102 -0.1053 0.2279 18335TIP3 H120110 9.616 2.144 13.948 -0.3244 -0.3302 0.3624 18335TIP3 H220111 9.664 2.124 14.091 3.9503 0.5114 -0.7928 18336TIP3 OH220112 4.156 6.903 12.450 -0.2153 -0.3985 0.8234 18336TIP3 H120113 4.228 6.915 12.511 1.4264 1.4985 -1.3553 18336TIP3 H220114 4.177 6.822 12.404 1.3059 0.7973 -0.6940 18337TIP3 OH220115 0.878 5.375 0.755 0.2004 0.2115 -1.0001 18337TIP3 H120116 0.934 5.312 0.709 0.6605 -0.0210 -0.1419 18337TIP3 H220117 0.817 5.320 0.804 0.8428 0.4019 0.0501 18338TIP3 OH220118 4.712 6.433 0.225 0.0327 -0.1784 -0.1494 18338TIP3 H120119 4.771 6.358 0.212 1.2720 0.7927 -0.3179 18338TIP3 H220120 4.708 6.444 0.320 -1.1749 -1.2172 -0.0547 18339TIP3 OH220121 11.013 5.436 13.536 -0.4088 0.4754 -0.6435 18339TIP3 H120122 11.082 5.392 13.487 0.2721 -0.6952 1.2524 18339TIP3 H220123 11.040 5.528 13.538 1.4649 -0.0352 0.5004 18340TIP3 OH220124 0.990 5.646 4.187 0.0493 0.0086 0.0477 18340TIP3 H120125 0.973 5.585 4.115 1.4489 -2.4079 1.6070 18340TIP3 H220126 1.067 5.696 4.159 -0.3440 0.1772 -0.7454 18341TIP3 OH220127 9.144 8.368 12.145 -0.1896 -0.3322 0.1504 18341TIP3 H120128 9.082 8.334 12.209 1.4539 1.1876 2.7624 18341TIP3 H220129 9.112 8.456 12.125 0.6874 0.1888 0.9627 18342TIP3 OH220130 1.476 11.405 3.431 0.5660 0.6725 -0.6112 18342TIP3 H120131 1.509 11.443 3.512 0.8593 3.2607 -1.8441 18342TIP3 H220132 1.431 11.477 3.387 -0.0346 -0.7858 -2.5407 18343TIP3 OH220133 0.188 5.781 2.573 -0.0822 -0.1318 0.1965 18343TIP3 H120134 0.203 5.861 2.622 -0.4638 0.3838 -0.5091 18343TIP3 H220135 0.139 5.809 2.495 -0.1646 -1.0348 -0.0913 18344TIP3 OH220136 1.845 9.846 2.660 0.6864 0.2188 -0.1261 18344TIP3 H120137 1.853 9.929 2.707 -0.3032 0.1188 0.2433 18344TIP3 H220138 1.935 9.814 2.652 0.9140 0.4143 1.3749 18345TIP3 OH220139 3.572 0.458 13.425 0.2593 0.0342 -0.0935 18345TIP3 H120140 3.566 0.364 13.413 -1.1946 0.2928 -1.6824 18345TIP3 H220141 3.601 0.492 13.340 0.1846 1.0814 0.2758 18346TIP3 OH220142 3.148 7.092 10.868 -0.1266 -0.8020 -0.6080 18346TIP3 H120143 3.083 7.154 10.835 0.1230 -0.9065 -1.3107 18346TIP3 H220144 3.231 7.139 10.864 0.0709 -1.1812 -1.1810 18347TIP3 OH220145 2.821 0.332 1.517 -0.3004 -0.1521 -0.5032 18347TIP3 H120146 2.759 0.383 1.569 0.4612 -0.7863 1.0913 18347TIP3 H220147 2.808 0.362 1.427 -1.8811 0.7564 0.0017 18348TIP3 OH220148 9.261 11.105 14.081 -0.3813 0.3878 0.1792 18348TIP3 H120149 9.205 11.132 14.009 -2.0130 1.0048 1.5914 18348TIP3 H220150 9.321 11.041 14.043 -0.1311 1.8403 -2.0324 18349TIP3 OH220151 7.142 3.217 9.932 0.3418 0.7758 0.0199 18349TIP3 H120152 7.235 3.203 9.951 0.4337 0.0895 -0.8367 18349TIP3 H220153 7.102 3.236 10.016 1.3964 1.8913 0.2978 18350TIP3 OH220154 7.265 11.518 10.444 -0.3302 0.6848 0.0843 18350TIP3 H120155 7.334 11.468 10.399 1.6739 2.5569 0.9048 18350TIP3 H220156 7.194 11.455 10.455 1.4226 -1.5175 -0.3393 18351TIP3 OH220157 0.755 8.029 0.576 -0.0989 0.1168 0.2109 18351TIP3 H120158 0.805 8.060 0.651 -0.1001 0.4330 0.0844 18351TIP3 H220159 0.792 8.075 0.501 -0.7869 0.6094 0.1590 18352TIP3 OH220160 11.829 7.436 9.656 -0.0391 0.2682 0.1143 18352TIP3 H120161 11.755 7.385 9.622 -0.6069 1.0544 0.1402 18352TIP3 H220162 11.826 7.518 9.606 -0.0695 0.8933 1.1177 18353TIP3 OH220163 3.804 10.443 13.063 0.3378 0.0838 -0.4425 18353TIP3 H120164 3.765 10.435 12.976 -0.3754 -0.1155 -0.1108 18353TIP3 H220165 3.730 10.439 13.124 0.9605 -1.7603 0.2941 18354TIP3 OH220166 1.310 11.017 9.670 -0.6115 -0.3571 -0.3915 18354TIP3 H120167 1.382 11.080 9.679 0.9366 -1.7264 -2.2997 18354TIP3 H220168 1.274 11.034 9.583 -1.4003 -0.9216 -0.1869 18355TIP3 OH220169 2.871 2.231 2.141 0.1526 0.3148 -0.3264 18355TIP3 H120170 2.790 2.281 2.152 0.9216 1.6681 -0.5094 18355TIP3 H220171 2.859 2.154 2.196 -0.9017 0.9431 0.3698 18356TIP3 OH220172 9.129 2.993 1.383 -0.0162 -0.0097 0.8814 18356TIP3 H120173 9.212 2.968 1.425 -0.0171 1.0209 1.5244 18356TIP3 H220174 9.135 2.955 1.295 -0.1296 -2.4669 1.8471 18357TIP3 OH220175 0.731 5.457 3.409 -0.3959 0.1367 -0.0788 18357TIP3 H120176 0.709 5.389 3.345 0.9433 -0.0229 -0.4010 18357TIP3 H220177 0.720 5.539 3.361 1.4514 -0.0100 -0.8489 18358TIP3 OH220178 0.473 11.296 0.652 -0.5123 -0.2048 0.1605 18358TIP3 H120179 0.419 11.359 0.699 -0.7071 0.2624 -0.6634 18358TIP3 H220180 0.557 11.297 0.699 -0.8804 -0.1817 0.8347 18359TIP3 OH220181 11.883 7.692 5.542 0.1819 0.2310 -0.1347 18359TIP3 H120182 11.926 7.741 5.612 -1.4858 1.2835 0.2029 18359TIP3 H220183 11.947 7.625 5.517 1.7233 1.2988 0.7862 18360TIP3 OH220184 1.104 6.937 0.437 -0.5885 -0.5459 0.1484 18360TIP3 H120185 1.166 7.010 0.427 -0.5581 -0.8321 -2.2794 18360TIP3 H220186 1.159 6.859 0.432 -0.7642 -0.7812 1.5667 18361TIP3 OH220187 1.214 3.221 2.151 -0.2171 0.4432 -0.0407 18361TIP3 H120188 1.269 3.145 2.169 -2.2755 -1.1622 -0.1421 18361TIP3 H220189 1.276 3.294 2.141 1.7685 -0.9863 1.1002 18362TIP3 OH220190 11.165 6.481 12.182 0.0685 0.4604 0.4613 18362TIP3 H120191 11.141 6.454 12.270 0.5679 -1.0120 0.1617 18362TIP3 H220192 11.099 6.442 12.125 0.3174 0.5561 0.0976 18363TIP3 OH220193 2.258 3.293 3.963 0.6437 -0.3946 -0.0533 18363TIP3 H120194 2.167 3.289 3.990 0.2631 -1.1576 -1.3284 18363TIP3 H220195 2.285 3.383 3.981 -0.3157 -0.2015 0.4601 18364TIP3 OH220196 1.663 1.738 10.180 0.1606 0.3882 -1.0054 18364TIP3 H120197 1.721 1.743 10.255 0.3541 0.7513 -1.1744 18364TIP3 H220198 1.692 1.660 10.132 1.8243 1.6430 -2.1489 18365TIP3 OH220199 0.387 2.980 9.250 -0.6586 -0.1901 0.2123 18365TIP3 H120200 0.340 3.063 9.257 -2.4821 -1.1780 0.4838 18365TIP3 H220201 0.443 2.990 9.173 1.6484 2.3991 2.0502 18366TIP3 OH220202 0.643 7.145 2.270 -0.2315 -0.9422 -0.5199 18366TIP3 H120203 0.621 7.172 2.181 0.5439 -0.0209 -0.4435 18366TIP3 H220204 0.572 7.086 2.295 -0.0662 -1.8559 -2.0270 18367TIP3 OH220205 12.245 8.928 5.282 0.9772 0.4644 0.0420 18367TIP3 H120206 12.222 8.837 5.298 -2.0529 1.4058 1.7004 18367TIP3 H220207 0.036 8.953 5.358 0.0715 0.6361 0.6180 18368TIP3 OH220208 12.172 1.567 11.255 -0.3058 -0.0559 -0.2593 18368TIP3 H120209 12.193 1.504 11.186 -0.9356 -0.1138 -0.4120 18368TIP3 H220210 12.122 1.635 11.210 -0.2013 0.2140 0.0311 18369TIP3 OH220211 0.775 11.599 13.627 -0.4180 0.4414 -0.3272 18369TIP3 H120212 0.700 11.554 13.667 0.8246 0.3300 2.0346 18369TIP3 H220213 0.739 11.682 13.595 -1.6266 0.2096 0.3727 18370TIP3 OH220214 3.247 8.519 3.938 -0.1585 -0.4473 -0.9947 18370TIP3 H120215 3.319 8.505 3.877 -0.1556 2.0468 -1.6845 18370TIP3 H220216 3.197 8.437 3.936 2.4095 -2.1260 -0.7230 18371TIP3 OH220217 10.760 0.037 3.076 0.5850 -0.6182 1.0585 18371TIP3 H120218 10.796 0.125 3.070 -0.8680 -0.0826 -1.6271 18371TIP3 H220219 10.772 12.261 2.988 -1.7308 -1.8290 1.1529 18372TIP3 OH220220 0.927 3.177 11.861 -0.1971 -0.7154 1.0872 18372TIP3 H120221 0.849 3.142 11.904 -0.9520 -1.0371 -0.4452 18372TIP3 H220222 0.915 3.153 11.769 1.5045 -0.3736 0.7494 18373TIP3 OH220223 6.666 6.163 10.773 -0.0480 0.0996 0.1769 18373TIP3 H120224 6.727 6.101 10.732 -2.4213 -1.3487 -1.4427 18373TIP3 H220225 6.721 6.234 10.805 2.4789 -1.2031 -1.0088 18374TIP3 OH220226 3.065 1.235 2.084 0.1581 0.1384 0.1533 18374TIP3 H120227 3.020 1.299 2.138 0.7640 0.1141 0.7002 18374TIP3 H220228 3.066 1.274 1.997 -0.7268 0.2269 0.1779 18375TIP3 OH220229 1.514 11.736 2.753 -0.5160 0.0292 -0.6077 18375TIP3 H120230 1.567 11.785 2.817 0.3309 -1.1266 -0.3817 18375TIP3 H220231 1.578 11.707 2.687 -0.5479 -2.5677 0.3884 18376TIP3 OH220232 7.716 0.564 0.175 -0.0520 -0.2580 -0.5046 18376TIP3 H120233 7.781 0.529 0.237 -1.3269 -0.9344 0.5087 18376TIP3 H220234 7.751 0.542 0.089 0.7254 -1.2449 0.0397 18377TIP3 OH220235 6.275 9.231 14.139 0.0625 -0.5761 0.2190 18377TIP3 H120236 6.232 9.304 14.095 -0.7718 0.2560 2.2445 18377TIP3 H220237 6.344 9.272 14.192 2.1293 -1.6953 -1.4654 18378TIP3 OH220238 8.589 0.378 10.481 -0.1522 0.3939 0.0783 18378TIP3 H120239 8.527 0.450 10.486 0.0524 0.5576 0.3278 18378TIP3 H220240 8.658 0.403 10.543 -0.7401 -0.6518 1.2011 18379TIP3 OH220241 1.773 7.849 2.628 -0.5257 -0.3854 0.1382 18379TIP3 H120242 1.732 7.771 2.591 -0.8141 0.6060 -1.8034 18379TIP3 H220243 1.758 7.917 2.562 1.9472 0.6796 0.5745 18380TIP3 OH220244 2.699 10.997 10.049 -0.3391 0.1187 -0.0783 18380TIP3 H120245 2.654 10.933 9.994 -2.2894 -0.4642 2.0566 18380TIP3 H220246 2.639 11.072 10.054 0.4465 0.7504 0.0984 18381TIP3 OH220247 12.142 9.512 1.285 0.4665 0.4332 -0.8846 18381TIP3 H120248 12.062 9.505 1.337 -0.5565 2.1241 -2.1127 18381TIP3 H220249 12.139 9.437 1.226 0.6608 -0.4300 0.1740 18382TIP3 OH220250 3.511 11.340 9.964 -0.0534 0.4276 -0.1995 18382TIP3 H120251 3.432 11.380 10.001 1.0271 0.3902 2.3328 18382TIP3 H220252 3.573 11.412 9.957 0.1180 0.2118 -0.9254 18383TIP3 OH220253 7.402 11.304 1.247 -0.0149 -0.6917 -0.0051 18383TIP3 H120254 7.458 11.229 1.229 1.6534 0.5140 -0.1372 18383TIP3 H220255 7.434 11.373 1.188 -1.2857 0.2212 0.3213 18384TIP3 OH220256 8.284 4.308 1.446 -0.7942 -0.1441 0.8418 18384TIP3 H120257 8.260 4.293 1.537 0.9666 -0.8146 1.2294 18384TIP3 H220258 8.361 4.365 1.450 -1.0063 0.2651 -0.2631 18385TIP3 OH220259 10.184 8.771 3.823 0.0272 0.0349 -0.2559 18385TIP3 H120260 10.279 8.760 3.812 0.3273 1.0221 1.0091 18385TIP3 H220261 10.162 8.713 3.896 -0.5269 -0.8493 -1.1015 18386TIP3 OH220262 9.708 10.915 9.115 0.0331 -0.9807 0.3355 18386TIP3 H120263 9.642 10.920 9.184 0.5233 0.4847 0.7288 18386TIP3 H220264 9.791 10.934 9.160 0.3954 -0.2628 -0.5979 18387TIP3 OH220265 6.492 9.119 11.712 -0.6611 -0.9668 -0.2582 18387TIP3 H120266 6.566 9.059 11.727 0.8432 0.4209 -1.8110 18387TIP3 H220267 6.532 9.198 11.677 -2.3356 1.7584 3.3613 18388TIP3 OH220268 8.317 9.455 13.986 -0.2465 0.3646 -0.0941 18388TIP3 H120269 8.374 9.531 13.991 -1.0748 1.0473 -0.7663 18388TIP3 H220270 8.228 9.491 13.978 -0.6234 -0.6471 -0.7185 18389TIP3 OH220271 6.838 8.270 1.227 0.2117 -0.0069 -0.5168 18389TIP3 H120272 6.799 8.183 1.219 0.7203 -0.2436 -0.4765 18389TIP3 H220273 6.922 8.255 1.270 0.4720 0.4580 -0.8433 18390TIP3 OH220274 5.398 4.994 9.771 0.1120 -0.4128 0.6995 18390TIP3 H120275 5.364 4.923 9.825 1.9467 -0.6060 1.6457 18390TIP3 H220276 5.476 5.025 9.817 -0.0671 1.5525 -0.2170 18391TIP3 OH220277 9.927 6.061 3.777 -0.3889 -0.0530 0.0423 18391TIP3 H120278 9.909 6.154 3.764 -1.0135 -0.2252 -0.3857 18391TIP3 H220279 9.842 6.019 3.765 -0.0970 -0.6855 0.1708 18392TIP3 OH220280 9.239 5.955 0.984 -0.6846 0.4910 0.2989 18392TIP3 H120281 9.179 6.008 0.932 0.2805 1.4932 0.1682 18392TIP3 H220282 9.321 5.956 0.934 0.2796 1.4755 1.8092 18393TIP3 OH220283 10.175 8.060 9.194 0.3587 0.2998 -0.2915 18393TIP3 H120284 10.204 8.042 9.104 0.7986 -2.3228 0.3024 18393TIP3 H220285 10.232 8.130 9.224 1.0803 0.3131 -1.6074 18394TIP3 OH220286 7.008 1.358 12.610 -0.1334 -0.2570 0.4935 18394TIP3 H120287 6.941 1.425 12.600 0.4219 0.0835 -1.3571 18394TIP3 H220288 7.060 1.363 12.530 2.0235 -0.6079 1.7674 18395TIP3 OH220289 9.707 2.408 0.066 0.2238 -0.0058 -0.4665 18395TIP3 H120290 9.706 2.315 0.085 1.2418 0.3566 1.5866 18395TIP3 H220291 9.755 2.416 14.216 -0.0056 -1.2974 -0.7327 18396TIP3 OH220292 6.847 2.766 8.760 -0.1800 0.5796 0.3746 18396TIP3 H120293 6.821 2.676 8.745 0.5778 0.2230 1.1097 18396TIP3 H220294 6.774 2.805 8.807 -1.2423 0.8496 -1.4184 18397TIP3 OH220295 9.691 6.871 14.085 0.1986 -0.2032 -0.1110 18397TIP3 H120296 9.743 6.944 14.120 -0.2498 0.5659 -1.0318 18397TIP3 H220297 9.745 6.794 14.102 0.0341 0.1238 2.2359 18398TIP3 OH220298 12.222 11.403 10.464 0.3982 -0.0445 0.1939 18398TIP3 H120299 12.199 11.487 10.505 2.2231 1.3082 -1.3885 18398TIP3 H220300 12.151 11.387 10.401 1.2292 1.6022 -1.2284 18399TIP3 OH220301 2.604 10.438 11.440 -0.0790 -0.0335 0.1256 18399TIP3 H120302 2.546 10.384 11.386 0.4451 -0.3542 -0.1251 18399TIP3 H220303 2.583 10.415 11.530 -0.1227 -0.3761 0.0276 18400TIP3 OH220304 11.616 11.227 10.490 0.2705 -0.6668 0.3102 18400TIP3 H120305 11.601 11.320 10.472 -0.6372 -1.1295 -1.6450 18400TIP3 H220306 11.557 11.207 10.563 0.6470 0.3236 0.9019 18401TIP3 OH220307 2.914 0.867 3.748 0.2088 -0.2154 0.0618 18401TIP3 H120308 2.992 0.853 3.801 0.8281 1.9274 -0.1942 18401TIP3 H220309 2.947 0.875 3.658 -0.5278 -1.1217 -0.3026 18402TIP3 OH220310 4.147 3.075 12.055 0.0976 0.1293 0.0205 18402TIP3 H120311 4.156 3.115 11.969 -0.9114 -0.1913 -0.2483 18402TIP3 H220312 4.053 3.069 12.069 0.2398 -0.7930 0.6904 18403TIP3 OH220313 1.937 0.151 4.297 -0.5514 -0.0248 0.3766 18403TIP3 H120314 2.011 0.197 4.258 -0.9717 1.5367 1.3488 18403TIP3 H220315 1.871 0.147 4.228 0.0415 -0.5206 -0.1725 18404TIP3 OH220316 5.071 5.305 11.152 -0.4931 -0.0382 0.3022 18404TIP3 H120317 4.988 5.344 11.123 -0.3239 -0.6120 -1.0362 18404TIP3 H220318 5.114 5.375 11.201 -1.6015 0.3842 0.7172 18405TIP3 OH220319 0.999 8.616 10.799 0.9264 0.2111 0.1232 18405TIP3 H120320 0.913 8.648 10.773 1.1583 0.3812 -0.4432 18405TIP3 H220321 1.060 8.659 10.739 1.2910 -0.9045 -0.3238 18406TIP3 OH220322 2.413 3.097 1.136 0.2198 0.3992 -0.0209 18406TIP3 H120323 2.342 3.146 1.094 0.2742 0.7972 0.3518 18406TIP3 H220324 2.395 3.103 1.230 -0.8292 -1.8643 0.0015 18407TIP3 OH220325 5.176 3.717 13.816 0.5399 0.4380 0.0791 18407TIP3 H120326 5.163 3.625 13.837 -0.9497 0.3549 -0.9717 18407TIP3 H220327 5.270 3.732 13.826 1.1157 -1.6738 -1.4915 18408TIP3 OH220328 6.530 0.850 0.324 0.1076 -0.2550 0.4121 18408TIP3 H120329 6.563 0.899 0.249 1.0300 -0.4429 0.6744 18408TIP3 H220330 6.582 0.769 0.324 -1.4465 -1.2997 -0.0705 18409TIP3 OH220331 1.520 5.264 10.027 -0.1372 0.4591 -0.1949 18409TIP3 H120332 1.520 5.172 10.054 -0.4251 0.4149 -0.3369 18409TIP3 H220333 1.608 5.295 10.046 0.0246 0.0937 -0.3401 18410TIP3 OH220334 9.556 9.613 1.031 0.0783 0.4002 0.1489 18410TIP3 H120335 9.516 9.547 0.975 0.3223 0.1668 0.2487 18410TIP3 H220336 9.648 9.616 1.003 1.0425 -1.9916 2.5890 18411TIP3 OH220337 5.081 4.356 10.932 0.3891 0.6527 -0.1035 18411TIP3 H120338 5.016 4.417 10.966 -0.9466 -0.6752 -0.2095 18411TIP3 H220339 5.042 4.319 10.853 0.7523 -1.0070 0.4504 18412TIP3 OH220340 6.054 4.620 13.693 0.6168 0.2949 -0.3282 18412TIP3 H120341 6.067 4.594 13.602 0.0718 0.9729 -0.6083 18412TIP3 H220342 6.095 4.706 13.700 -0.7024 0.9629 -0.3712 18413TIP3 OH220343 9.565 9.834 4.605 0.1443 0.2741 0.2112 18413TIP3 H120344 9.471 9.837 4.584 0.0201 2.8973 0.8470 18413TIP3 H220345 9.596 9.923 4.591 2.4122 -0.3638 0.7562 18414TIP3 OH220346 9.019 5.791 11.529 0.2339 0.5183 -0.0118 18414TIP3 H120347 9.107 5.817 11.556 0.8815 -2.9211 1.9131 18414TIP3 H220348 9.034 5.718 11.468 -1.2090 -0.4938 0.7888 18415TIP3 OH220349 10.687 7.133 8.892 -0.2167 0.0885 0.1541 18415TIP3 H120350 10.718 7.073 8.824 -0.9627 -0.3092 0.1556 18415TIP3 H220351 10.607 7.093 8.925 -1.1997 1.4908 -0.4333 18416TIP3 OH220352 3.438 7.480 0.290 0.3101 -0.5609 0.7806 18416TIP3 H120353 3.442 7.533 0.369 1.1691 2.2853 -1.0314 18416TIP3 H220354 3.527 7.481 0.255 -0.6268 1.1715 -1.9177 18417TIP3 OH220355 11.294 11.900 1.036 -0.3213 -0.4452 -0.1652 18417TIP3 H120356 11.307 11.928 1.127 0.4917 0.4754 -0.5451 18417TIP3 H220357 11.230 11.962 1.001 0.5273 0.1737 -0.6488 18418TIP3 OH220358 3.164 2.277 0.400 -0.2605 -0.3475 -0.0926 18418TIP3 H120359 3.101 2.296 0.469 -0.8911 1.1571 -1.0244 18418TIP3 H220360 3.243 2.248 0.446 -0.6433 0.6466 1.2490 18419TIP3 OH220361 11.338 12.167 0.239 -0.3733 0.0336 -0.2255 18419TIP3 H120362 11.244 12.164 0.219 -0.4993 -1.0997 0.4653 18419TIP3 H220363 11.360 12.260 0.235 -1.5899 0.3485 -0.0874 18420TIP3 OH220364 1.707 1.805 2.118 0.2424 0.3591 0.0371 18420TIP3 H120365 1.797 1.793 2.148 0.1550 -0.6772 -0.0766 18420TIP3 H220366 1.664 1.855 2.187 0.9396 0.9700 0.0320 18421TIP3 OH220367 8.280 5.422 13.749 0.2224 0.1709 0.1688 18421TIP3 H120368 8.187 5.399 13.750 0.5919 -1.4044 0.9667 18421TIP3 H220369 8.326 5.339 13.764 1.8402 0.6127 -1.8131 18422TIP3 OH220370 11.565 10.024 12.917 -0.4082 0.0143 0.4449 18422TIP3 H120371 11.472 9.999 12.912 -0.1308 -1.4501 1.7688 18422TIP3 H220372 11.594 10.028 12.826 -2.0263 1.6496 -0.0593 18423TIP3 OH220373 8.162 11.909 10.372 -0.0000 0.5208 0.4427 18423TIP3 H120374 8.246 11.927 10.331 -0.6327 0.8093 -0.7458 18423TIP3 H220375 8.146 11.816 10.354 0.1335 0.4226 0.8143 18424TIP3 OH220376 11.685 2.806 1.821 0.1473 -0.4198 -0.2462 18424TIP3 H120377 11.718 2.795 1.732 0.4004 1.0817 -0.3614 18424TIP3 H220378 11.638 2.725 1.839 2.6355 -2.0680 -0.6109 18425TIP3 OH220379 1.567 5.267 1.176 0.5883 -0.2399 -0.4821 18425TIP3 H120380 1.508 5.193 1.189 -0.9357 0.8414 -1.0668 18425TIP3 H220381 1.638 5.232 1.122 0.0757 -1.3494 -0.4562 18426TIP3 OH220382 5.584 3.122 10.269 0.2349 0.3836 -0.4787 18426TIP3 H120383 5.600 3.053 10.205 -1.6397 -2.9553 2.2900 18426TIP3 H220384 5.672 3.145 10.301 0.9005 -2.6287 0.1924 18427TIP3 OH220385 2.136 1.085 3.475 0.8660 0.0032 -0.1963 18427TIP3 H120386 2.226 1.055 3.463 0.5094 -0.8447 -0.8262 18427TIP3 H220387 2.107 1.113 3.388 0.1984 -0.6727 -0.2048 18428TIP3 OH220388 9.058 7.471 3.799 -0.7473 -0.5930 -0.5066 18428TIP3 H120389 9.021 7.384 3.814 -0.8113 -0.7429 -1.4611 18428TIP3 H220390 9.137 7.455 3.746 1.2114 -0.3569 2.1602 18429TIP3 OH220391 7.453 12.091 9.200 -0.1470 -0.2738 0.1167 18429TIP3 H120392 7.390 12.151 9.161 0.7353 0.3726 -0.3589 18429TIP3 H220393 7.445 12.010 9.149 0.8009 0.4695 -1.2598 18430TIP3 OH220394 10.468 2.048 12.830 0.3784 0.3574 0.1847 18430TIP3 H120395 10.452 1.961 12.793 0.8064 -0.2998 1.4669 18430TIP3 H220396 10.394 2.062 12.890 0.1471 1.0210 -0.2468 18431TIP3 OH220397 9.304 9.797 12.852 -0.4448 -0.0498 0.2436 18431TIP3 H120398 9.375 9.791 12.915 1.3210 1.3857 -1.4689 18431TIP3 H220399 9.320 9.726 12.790 -1.1455 -0.3820 0.4346 18432TIP3 OH220400 11.546 7.981 2.140 -0.1741 -0.3036 0.2765 18432TIP3 H120401 11.601 8.050 2.102 2.3668 -1.7219 1.1076 18432TIP3 H220402 11.462 7.991 2.097 0.4704 2.5097 -0.5312 18433TIP3 OH220403 3.377 1.296 11.630 0.3705 -0.6402 0.2751 18433TIP3 H120404 3.301 1.355 11.631 0.9689 0.2821 -1.7983 18433TIP3 H220405 3.367 1.242 11.707 -1.4242 0.6929 1.0438 18434TIP3 OH220406 10.932 0.012 3.924 0.8863 -0.2718 -0.4298 18434TIP3 H120407 10.953 0.045 3.836 2.7606 2.0637 0.7602 18434TIP3 H220408 10.844 0.044 3.941 1.7596 2.3205 -0.2586 18435TIP3 OH220409 8.707 4.281 0.956 -0.4208 -0.2842 0.8301 18435TIP3 H120410 8.696 4.376 0.949 1.7814 -0.1053 -2.2222 18435TIP3 H220411 8.788 4.269 1.005 0.8208 -0.3947 -1.1496 18436TIP3 OH220412 8.933 0.348 10.171 0.2484 0.7542 0.2396 18436TIP3 H120413 8.868 0.303 10.225 0.6529 -1.2523 -0.8706 18436TIP3 H220414 8.985 0.399 10.234 -0.6737 0.2206 1.4703 18437TIP3 OH220415 3.854 8.016 2.141 0.0203 -0.1526 -0.2606 18437TIP3 H120416 3.808 8.077 2.084 -0.3278 -0.7844 -0.6659 18437TIP3 H220417 3.792 7.945 2.155 0.6724 -0.7584 -0.3734 18438TIP3 OH220418 11.831 11.829 13.272 0.4402 0.4051 0.6357 18438TIP3 H120419 11.910 11.863 13.315 0.1044 1.5318 0.3813 18438TIP3 H220420 11.858 11.813 13.182 0.0521 2.0557 0.2025 18439TIP3 OH220421 8.257 1.621 12.097 -0.4209 0.2210 -0.2833 18439TIP3 H120422 8.323 1.619 12.166 1.6487 0.9014 -2.1352 18439TIP3 H220423 8.273 1.703 12.050 -2.8087 0.5566 -0.6526 18440TIP3 OH220424 4.990 10.060 4.997 -0.0612 -0.1879 -0.0336 18440TIP3 H120425 4.989 10.037 4.904 1.1651 0.2836 -0.1794 18440TIP3 H220426 5.083 10.068 5.019 -0.2333 -2.2808 1.7611 18441TIP3 OH220427 9.065 10.573 0.961 0.4668 -0.6952 0.2808 18441TIP3 H120428 9.056 10.544 0.870 2.0634 -0.2023 -0.0616 18441TIP3 H220429 9.112 10.502 1.004 2.3750 0.3362 -0.0191 18442TIP3 OH220430 11.884 6.950 10.044 -0.0713 -0.8773 -0.1048 18442TIP3 H120431 11.801 6.976 10.085 -0.2372 0.3453 -1.1795 18442TIP3 H220432 11.946 6.948 10.117 -0.2950 1.5219 0.2188 18443TIP3 OH220433 6.971 4.269 4.549 0.0204 -0.2268 0.0436 18443TIP3 H120434 6.927 4.247 4.631 1.1499 -0.3613 0.6313 18443TIP3 H220435 7.045 4.325 4.575 0.7352 -0.7474 -0.8130 18444TIP3 OH220436 9.705 10.623 12.211 0.1118 0.3689 -0.7652 18444TIP3 H120437 9.734 10.534 12.234 0.5926 1.1085 1.7088 18444TIP3 H220438 9.786 10.669 12.187 -0.2156 0.0157 -2.7523 18445TIP3 OH220439 10.820 1.422 3.914 -0.1501 -0.6194 -0.0967 18445TIP3 H120440 10.886 1.353 3.918 0.0111 -0.4440 2.9707 18445TIP3 H220441 10.870 1.504 3.923 -0.4183 -0.0740 -2.8012 18446TIP3 OH220442 4.985 4.775 12.258 0.0759 0.1908 -0.1828 18446TIP3 H120443 5.009 4.807 12.345 -0.0615 0.3212 -0.1943 18446TIP3 H220444 4.891 4.763 12.261 -0.1442 1.5837 -0.7670 18447TIP3 OH220445 7.251 2.432 9.128 -0.8878 -0.6885 -0.0440 18447TIP3 H120446 7.331 2.481 9.148 -0.4853 -1.6971 0.9179 18447TIP3 H220447 7.275 2.379 9.051 -1.3664 0.6656 -1.1711 18448TIP3 OH220448 7.877 8.314 3.905 -0.0587 0.2816 0.3149 18448TIP3 H120449 7.922 8.230 3.895 -1.0428 -0.2469 0.2664 18448TIP3 H220450 7.870 8.326 3.999 1.2952 0.9901 0.3583 18449TIP3 OH220451 5.664 6.428 14.158 0.4999 -0.0697 0.5357 18449TIP3 H120452 5.660 6.471 0.011 -2.9681 0.1137 0.4148 18449TIP3 H220453 5.707 6.345 14.176 1.7743 0.8278 1.9829 18450TIP3 OH220454 4.262 6.681 2.244 0.0803 0.1286 0.4836 18450TIP3 H120455 4.244 6.601 2.294 -0.3274 -0.3911 -0.4818 18450TIP3 H220456 4.257 6.751 2.310 2.5293 -0.7992 1.7813 18451TIP3 OH220457 4.876 9.982 4.621 0.5376 0.0583 -0.4297 18451TIP3 H120458 4.833 10.067 4.605 0.1711 -0.1220 -0.4228 18451TIP3 H220459 4.967 9.996 4.595 0.5339 0.5208 -0.2202 18452TIP3 OH220460 6.223 8.477 9.965 -1.2034 -0.0012 -0.2537 18452TIP3 H120461 6.290 8.439 9.907 -0.7495 0.9208 -0.3578 18452TIP3 H220462 6.270 8.496 10.046 -1.3984 0.4037 -0.2323 18453TIP3 OH220463 7.937 3.076 11.798 0.0748 -0.0433 0.1699 18453TIP3 H120464 7.956 3.010 11.731 -1.0326 1.4596 -1.7336 18453TIP3 H220465 8.004 3.143 11.785 0.7314 -0.3693 1.5933 18454TIP3 OH220466 8.726 6.162 0.345 -0.0029 0.1941 -0.0030 18454TIP3 H120467 8.681 6.212 0.413 -1.0913 1.2883 -1.4453 18454TIP3 H220468 8.774 6.229 0.295 1.7158 -0.7268 0.3501 18455TIP3 OH220469 3.061 8.054 0.007 0.2109 0.0199 0.2011 18455TIP3 H120470 3.148 8.046 0.047 0.5256 -0.9707 -0.6543 18455TIP3 H220471 3.066 8.136 14.190 0.8035 -0.2699 -0.2167 18456TIP3 OH220472 5.196 12.245 0.178 0.2021 0.1996 -0.4410 18456TIP3 H120473 5.263 12.205 0.234 0.4345 1.3948 0.1516 18456TIP3 H220474 5.115 12.237 0.228 0.3670 1.0502 -0.0275 18457TIP3 OH220475 8.457 8.977 12.356 -0.0267 0.2321 0.4719 18457TIP3 H120476 8.390 8.943 12.415 -0.6780 1.9687 0.7941 18457TIP3 H220477 8.534 8.987 12.410 0.6275 -2.0114 0.0438 18458TIP3 OH220478 7.487 1.238 5.396 -0.1042 0.0646 0.1452 18458TIP3 H120479 7.450 1.259 5.482 1.9896 -0.2019 1.1749 18458TIP3 H220480 7.456 1.150 5.378 -0.5568 0.1189 0.6270 18459TIP3 OH220481 1.237 1.908 12.502 0.5063 -0.8054 0.1350 18459TIP3 H120482 1.263 1.953 12.582 -2.3757 -1.4546 1.5765 18459TIP3 H220483 1.204 1.977 12.445 0.0367 -0.6162 0.6292 18460TIP3 OH220484 2.264 3.137 9.309 0.3091 -0.0826 -0.1710 18460TIP3 H120485 2.284 3.230 9.298 1.7327 -0.0330 2.1284 18460TIP3 H220486 2.340 3.101 9.355 -1.5111 -1.6787 1.8117 18461TIP3 OH220487 7.724 5.986 12.826 -0.3761 -0.3884 0.2112 18461TIP3 H120488 7.754 6.076 12.819 1.3972 -0.9942 -0.7134 18461TIP3 H220489 7.783 5.946 12.890 -0.9123 -0.9830 0.3479 18462TIP3 OH220490 0.319 8.405 2.540 -0.1764 -0.0497 0.0479 18462TIP3 H120491 0.271 8.484 2.564 -1.1210 -0.7483 0.5452 18462TIP3 H220492 0.353 8.371 2.623 1.9298 0.8671 -0.3779 18463TIP3 OH220493 9.160 7.722 9.081 -0.2404 -1.1339 -0.0347 18463TIP3 H120494 9.075 7.744 9.043 0.0328 -1.9227 -1.1613 18463TIP3 H220495 9.197 7.656 9.021 0.8813 -1.2818 0.7825 18464TIP3 OH220496 6.747 4.320 11.416 0.1946 0.1255 0.1180 18464TIP3 H120497 6.787 4.397 11.376 0.8813 -0.0304 0.4919 18464TIP3 H220498 6.769 4.326 11.509 -1.4600 0.5220 0.5027 18465TIP3 OH220499 7.730 1.974 10.813 -0.4011 0.7750 -0.1827 18465TIP3 H120500 7.700 1.978 10.904 -0.1480 -0.6099 -0.0043 18465TIP3 H220501 7.746 2.065 10.788 0.0936 1.1368 1.3568 18466TIP3 OH220502 4.714 10.776 3.290 0.0088 -0.0555 0.3731 18466TIP3 H120503 4.764 10.749 3.213 -1.5181 -1.9130 -0.0580 18466TIP3 H220504 4.626 10.795 3.257 0.3539 3.4467 1.0490 18467TIP3 OH220505 9.365 6.810 12.948 0.1313 0.1210 0.4158 18467TIP3 H120506 9.341 6.720 12.926 1.5035 0.0001 -0.6700 18467TIP3 H220507 9.425 6.801 13.022 0.5744 0.1198 0.0547 18468TIP3 OH220508 4.799 10.203 13.391 0.4471 -0.0199 -0.1853 18468TIP3 H120509 4.773 10.117 13.358 -0.9473 0.1832 0.3620 18468TIP3 H220510 4.836 10.185 13.477 -0.7571 0.0214 0.3539 18469TIP3 OH220511 11.363 6.617 5.533 -0.0559 0.0278 -0.1453 18469TIP3 H120512 11.428 6.557 5.569 0.3260 0.9275 0.7120 18469TIP3 H220513 11.410 6.700 5.522 -1.4255 1.2154 2.1627 18470TIP3 OH220514 7.805 0.886 10.800 0.3966 -0.5605 0.3849 18470TIP3 H120515 7.821 0.797 10.830 -0.6992 -0.2409 2.0915 18470TIP3 H220516 7.756 0.927 10.872 -0.1401 1.0701 -0.8394 18471TIP3 OH220517 9.006 10.103 13.663 -0.0216 -0.0395 -0.5651 18471TIP3 H120518 8.981 10.013 13.643 0.0404 0.0897 -1.2423 18471TIP3 H220519 9.065 10.095 13.737 0.0195 -0.5618 -0.6482 18472TIP3 OH220520 6.202 12.129 9.860 0.1070 -0.2517 0.1163 18472TIP3 H120521 6.245 12.065 9.915 1.0670 -0.7395 -1.1546 18472TIP3 H220522 6.114 12.094 9.847 0.1230 -0.5137 0.6934 18473TIP3 OH220523 10.041 5.525 4.337 0.1959 0.3615 0.4380 18473TIP3 H120524 10.010 5.588 4.403 0.7331 1.3169 -0.1932 18473TIP3 H220525 9.978 5.533 4.265 1.6190 2.0820 -0.7164 18474TIP3 OH220526 7.759 7.452 0.792 1.0811 -0.1410 0.7570 18474TIP3 H120527 7.799 7.538 0.809 -2.1925 1.8536 -0.6251 18474TIP3 H220528 7.734 7.420 0.878 1.3781 0.8605 1.2360 18475TIP3 OH220529 2.418 2.381 0.931 0.0022 0.1168 -0.0258 18475TIP3 H120530 2.380 2.425 0.855 -0.0155 -0.6765 -0.4882 18475TIP3 H220531 2.344 2.340 0.975 0.2696 -1.2831 -0.8291 18476TIP3 OH220532 3.500 1.951 13.238 -0.4165 -0.4434 -0.4407 18476TIP3 H120533 3.407 1.967 13.253 -0.5347 -1.9098 0.6030 18476TIP3 H220534 3.545 2.017 13.290 -0.8922 -1.7290 1.7168 18477TIP3 OH220535 5.126 11.554 13.998 -0.4746 -0.1316 -0.5204 18477TIP3 H120536 5.162 11.591 14.078 -1.1895 0.3468 -0.4131 18477TIP3 H220537 5.123 11.460 14.014 0.1648 -0.1205 -0.3090 18478TIP3 OH220538 3.932 5.641 13.441 -0.4379 -0.1168 -0.8609 18478TIP3 H120539 3.974 5.727 13.439 -1.6733 0.6445 1.7223 18478TIP3 H220540 3.939 5.612 13.532 2.5519 -4.2189 -2.0876 18479TIP3 OH220541 0.327 5.350 10.801 -0.0958 0.2987 0.0830 18479TIP3 H120542 0.410 5.309 10.779 -0.3620 -0.3828 0.3163 18479TIP3 H220543 0.346 5.406 10.876 0.6650 2.0725 -1.3646 18480TIP3 OH220544 4.066 2.642 2.568 0.3323 0.3652 -0.6588 18480TIP3 H120545 4.139 2.580 2.571 1.3933 1.6472 0.8208 18480TIP3 H220546 4.075 2.685 2.483 -0.7169 -1.7539 -1.9544 18481TIP3 OH220547 7.914 2.210 0.834 -0.8078 -0.8260 -0.2731 18481TIP3 H120548 7.855 2.173 0.899 -0.3328 -1.3688 -0.1427 18481TIP3 H220549 7.907 2.151 0.758 -0.2938 -1.0082 -0.1834 18482TIP3 OH220550 7.070 8.760 9.907 0.0329 0.8534 -0.4990 18482TIP3 H120551 6.976 8.777 9.901 0.0943 0.6987 -2.5110 18482TIP3 H220552 7.076 8.665 9.923 -0.1321 1.1568 1.7961 18483TIP3 OH220553 2.802 3.880 9.682 0.3663 0.0113 -0.9162 18483TIP3 H120554 2.875 3.824 9.706 0.5496 0.7649 0.3627 18483TIP3 H220555 2.781 3.929 9.761 -2.1061 -0.7840 -0.9924 18484TIP3 OH220556 1.583 2.548 13.412 0.0556 -0.1868 -0.2552 18484TIP3 H120557 1.526 2.503 13.475 0.9489 -2.5152 -1.0186 18484TIP3 H220558 1.536 2.629 13.392 -1.2710 -0.3647 1.7720 18485TIP3 OH220559 10.405 7.916 14.084 0.0964 -0.3360 -0.6478 18485TIP3 H120560 10.361 7.848 14.136 -1.3741 -0.0060 -1.3962 18485TIP3 H220561 10.355 7.918 14.002 -2.2073 3.9714 0.5724 18486TIP3 OH220562 6.676 7.219 3.056 0.2721 0.0150 0.0140 18486TIP3 H120563 6.751 7.278 3.052 -0.1071 0.4545 -1.1651 18486TIP3 H220564 6.678 7.172 2.973 -0.3862 -0.4316 0.2368 18487TIP3 OH220565 1.962 4.872 11.937 -0.1741 -0.1989 -0.4982 18487TIP3 H120566 2.005 4.801 11.986 -2.6340 -2.3203 -1.1570 18487TIP3 H220567 2.023 4.892 11.866 -0.0765 -2.9763 -1.3203 18488TIP3 OH220568 3.440 11.070 2.644 0.2184 0.2655 0.1589 18488TIP3 H120569 3.532 11.096 2.638 0.5400 -1.1729 -2.1588 18488TIP3 H220570 3.439 10.976 2.626 -1.7866 0.4524 -1.1166 18489TIP3 OH220571 2.024 11.199 13.479 0.7085 0.4573 0.3986 18489TIP3 H120572 2.075 11.233 13.552 0.2899 -1.0218 1.4135 18489TIP3 H220573 2.090 11.163 13.419 1.0227 1.2544 0.2503 18490TIP3 OH220574 3.547 2.908 11.089 0.2348 0.3590 0.1046 18490TIP3 H120575 3.557 2.999 11.118 -0.5006 0.4865 -0.0191 18490TIP3 H220576 3.577 2.855 11.162 0.2743 0.6988 0.3344 18491TIP3 OH220577 5.084 7.667 5.069 0.3968 0.0366 0.0726 18491TIP3 H120578 5.136 7.647 5.146 -0.1289 0.1614 0.4652 18491TIP3 H220579 5.009 7.717 5.102 0.9671 1.4516 -0.7218 18492TIP3 OH220580 3.373 10.808 3.623 -0.2200 -0.1893 0.1974 18492TIP3 H120581 3.321 10.753 3.682 1.4182 1.1399 3.1253 18492TIP3 H220582 3.310 10.868 3.584 -1.3258 -0.8070 0.9791 18493TIP3 OH220583 4.250 5.741 10.935 -0.1824 -0.3234 0.0396 18493TIP3 H120584 4.196 5.669 10.968 2.6604 -1.8843 1.6991 18493TIP3 H220585 4.253 5.728 10.841 -2.3104 -0.3740 -0.0705 18494TIP3 OH220586 9.293 0.301 0.556 0.0339 -0.5644 -0.5688 18494TIP3 H120587 9.282 0.374 0.495 1.4405 0.1399 -0.0105 18494TIP3 H220588 9.373 0.257 0.527 1.3140 0.3840 1.3131 18495TIP3 OH220589 7.882 3.971 0.053 0.6645 -0.0692 0.4709 18495TIP3 H120590 7.843 4.057 0.036 0.5750 -0.1335 0.3527 18495TIP3 H220591 7.845 3.914 14.219 0.1070 -0.3859 1.0448 18496TIP3 OH220592 4.847 0.184 1.960 0.4416 -0.1375 0.0278 18496TIP3 H120593 4.782 0.195 2.029 -0.6739 -0.3811 -0.9385 18496TIP3 H220594 4.917 0.133 2.000 -0.4306 -0.7377 0.8216 18497TIP3 OH220595 1.524 1.408 13.053 0.0912 -0.3666 -0.3054 18497TIP3 H120596 1.497 1.489 13.096 1.9869 0.1699 -0.0526 18497TIP3 H220597 1.445 1.378 13.007 -0.8201 1.2737 0.1085 18498TIP3 OH220598 0.577 8.889 1.872 0.4413 -0.9403 -0.0828 18498TIP3 H120599 0.657 8.864 1.825 1.7061 0.6251 1.1163 18498TIP3 H220600 0.608 8.912 1.960 -1.2926 0.1050 0.2907 18499TIP3 OH220601 6.843 5.362 4.106 0.9191 -0.4207 0.0834 18499TIP3 H120602 6.799 5.353 4.021 -1.5582 -0.1640 1.2668 18499TIP3 H220603 6.861 5.456 4.114 -1.0221 -0.0758 0.8177 18500TIP3 OH220604 3.376 9.662 10.939 -0.1206 -0.2759 0.0917 18500TIP3 H120605 3.327 9.744 10.934 0.7821 0.2120 -1.0661 18500TIP3 H220606 3.468 9.688 10.939 0.1773 -1.2810 -0.2383 18501TIP3 OH220607 5.907 0.011 13.544 -0.0211 -0.5944 0.1618 18501TIP3 H120608 5.811 0.010 13.541 -0.0437 0.4635 -0.1553 18501TIP3 H220609 5.933 0.013 13.452 0.2860 -0.4446 0.2513 18502TIP3 OH220610 6.719 7.945 0.294 0.0208 -0.3788 0.3694 18502TIP3 H120611 6.746 8.036 0.307 -0.6182 -0.2308 0.7722 18502TIP3 H220612 6.657 7.949 0.221 -0.9361 -0.2847 1.1571 18503TIP3 OH220613 9.593 0.732 12.023 0.1223 -0.5319 0.2816 18503TIP3 H120614 9.555 0.651 12.058 2.0270 -0.7619 1.9961 18503TIP3 H220615 9.679 0.706 11.989 1.2077 0.8809 1.7803 18504TIP3 OH220616 10.681 4.416 3.509 0.1153 -0.4245 -0.2264 18504TIP3 H120617 10.703 4.424 3.602 0.2388 2.0121 -0.4056 18504TIP3 H220618 10.697 4.324 3.489 3.4431 -0.3296 1.3370 18505TIP3 OH220619 6.172 2.731 0.739 -0.3577 0.2483 -0.1811 18505TIP3 H120620 6.164 2.768 0.651 -1.9960 -0.9545 -0.5883 18505TIP3 H220621 6.084 2.739 0.777 0.6178 2.0341 1.9436 18506TIP3 OH220622 8.846 10.399 4.065 0.1249 -0.4905 0.5749 18506TIP3 H120623 8.758 10.435 4.070 -0.0326 -1.0034 1.5397 18506TIP3 H220624 8.869 10.406 3.972 0.6110 3.3018 0.8176 18507TIP3 OH220625 11.740 2.746 2.389 0.1198 -0.2667 0.3073 18507TIP3 H120626 11.748 2.655 2.418 0.6634 -0.0272 0.9421 18507TIP3 H220627 11.824 2.786 2.413 -0.2948 0.5216 0.4666 18508TIP3 OH220628 2.012 5.395 4.530 -0.7437 -0.2314 -0.1418 18508TIP3 H120629 2.077 5.465 4.537 0.6591 -1.4456 -0.6452 18508TIP3 H220630 2.016 5.369 4.438 -1.3066 -0.9328 0.0276 18509TIP3 OH220631 8.793 9.610 3.045 -0.4560 0.3445 -0.3189 18509TIP3 H120632 8.835 9.534 3.004 0.9122 0.9743 -0.1259 18509TIP3 H220633 8.797 9.592 3.139 -1.8481 -0.1979 -0.3375 18510TIP3 OH220634 0.593 8.958 11.970 0.1319 -0.5331 0.3896 18510TIP3 H120635 0.671 8.943 12.024 0.3963 -0.7670 -0.0613 18510TIP3 H220636 0.623 9.015 11.900 -0.2954 0.0619 0.6763 18511TIP3 OH220637 11.145 9.506 9.997 0.1504 0.5130 0.2314 18511TIP3 H120638 11.196 9.432 10.030 0.7059 0.8551 0.1601 18511TIP3 H220639 11.159 9.504 9.902 -1.2763 -0.3436 0.0113 18512TIP3 OH220640 11.757 9.284 1.944 0.7559 0.7513 -0.1400 18512TIP3 H120641 11.748 9.292 2.039 1.0006 -2.2093 0.2284 18512TIP3 H220642 11.685 9.337 1.908 0.2052 1.3253 1.7141 18513TIP3 OH220643 7.887 7.122 10.239 -0.0336 0.3818 -0.3870 18513TIP3 H120644 7.812 7.163 10.196 1.1782 1.3060 -1.7543 18513TIP3 H220645 7.925 7.192 10.292 1.3127 0.7317 -1.7316 18514TIP3 OH220646 3.235 9.364 0.025 -0.3077 0.3710 0.7058 18514TIP3 H120647 3.315 9.405 0.056 0.6195 -0.8254 -0.0270 18514TIP3 H220648 3.197 9.428 14.198 1.0797 0.2329 -0.3699 18515TIP3 OH220649 7.462 3.143 9.433 0.0149 0.1189 0.1309 18515TIP3 H120650 7.496 3.153 9.344 2.2357 1.2442 1.0190 18515TIP3 H220651 7.377 3.185 9.431 -0.4712 -0.8255 -1.6967 18516TIP3 OH220652 8.354 11.624 2.593 -0.3397 0.8208 0.0553 18516TIP3 H120653 8.442 11.595 2.569 -0.4249 1.8518 -1.6211 18516TIP3 H220654 8.298 11.591 2.523 -0.9637 1.9830 -0.0052 18517TIP3 OH220655 12.135 0.583 0.368 0.4907 0.6039 -0.2670 18517TIP3 H120656 12.192 0.562 0.442 -1.1022 1.4182 1.2611 18517TIP3 H220657 12.118 0.677 0.377 0.5364 0.7969 -1.8979 18518TIP3 OH220658 7.635 0.626 13.819 0.1194 -0.1224 0.1108 18518TIP3 H120659 7.610 0.538 13.845 -0.0158 -0.0058 0.3761 18518TIP3 H220660 7.722 0.616 13.779 -0.4547 -0.5680 -1.0539 18519TIP3 OH220661 3.424 10.404 10.294 -0.0437 -0.5388 -0.6522 18519TIP3 H120662 3.507 10.372 10.257 -0.7302 -3.0129 -0.2511 18519TIP3 H220663 3.424 10.373 10.384 -1.0890 0.0916 -0.4192 18520TIP3 OH220664 10.461 1.881 4.786 -0.3825 0.2226 -0.0371 18520TIP3 H120665 10.419 1.831 4.855 -0.9502 -0.2867 -0.7456 18520TIP3 H220666 10.466 1.971 4.821 2.3994 -0.5985 2.0625 18521TIP3 OH220667 0.860 1.207 9.828 -0.5931 0.1262 -0.0193 18521TIP3 H120668 0.953 1.221 9.810 -0.8081 0.4077 -0.9707 18521TIP3 H220669 0.826 1.167 9.748 -0.9916 -1.4013 0.8815 18522TIP3 OH220670 6.190 4.989 13.358 0.2559 0.1350 0.2877 18522TIP3 H120671 6.272 5.035 13.373 0.1703 0.2226 0.5040 18522TIP3 H220672 6.168 4.950 13.443 0.6855 -0.9052 -0.0638 18523TIP3 OH220673 9.671 8.564 8.788 0.2312 -0.3877 0.4944 18523TIP3 H120674 9.714 8.525 8.713 -2.2708 -1.5628 -0.4412 18523TIP3 H220675 9.676 8.497 8.856 -2.4496 -1.7830 -0.5301 18524TIP3 OH220676 11.961 11.802 11.150 -0.2056 -0.1383 0.4876 18524TIP3 H120677 11.997 11.717 11.126 -1.0003 -0.0909 -1.0377 18524TIP3 H220678 12.034 11.863 11.139 -0.4273 -0.1694 -1.7462 18525TIP3 OH220679 4.435 11.145 4.545 0.2650 0.0318 0.1970 18525TIP3 H120680 4.475 11.178 4.464 0.6993 1.0658 0.8089 18525TIP3 H220681 4.423 11.052 4.530 -0.0265 0.2810 -1.2133 18526TIP3 OH220682 0.279 11.724 3.416 0.5977 0.3050 -0.7873 18526TIP3 H120683 0.257 11.817 3.422 3.3020 0.9693 0.3597 18526TIP3 H220684 0.291 11.696 3.507 1.4862 -0.6924 -1.1898 18527TIP3 OH220685 0.364 1.947 1.636 -0.0969 0.4811 -0.5294 18527TIP3 H120686 0.297 1.906 1.691 -0.5770 -1.8486 -2.6243 18527TIP3 H220687 0.407 2.011 1.693 -2.8652 0.7670 1.4242 18528TIP3 OH220688 11.616 2.273 4.431 0.4792 -0.4443 -0.4990 18528TIP3 H120689 11.650 2.336 4.368 1.9120 -0.7895 -0.1110 18528TIP3 H220690 11.691 2.254 4.488 -0.7780 -0.0867 1.3539 18529TIP3 OH220691 6.367 7.399 12.206 -0.3920 -0.4685 0.4065 18529TIP3 H120692 6.339 7.431 12.120 -0.0592 1.3860 0.9611 18529TIP3 H220693 6.330 7.310 12.211 -1.4065 -0.1771 -1.1549 18530TIP3 OH220694 6.819 2.931 3.018 0.2585 -0.2168 -0.1832 18530TIP3 H120695 6.800 2.842 2.987 -3.4912 0.0906 0.7552 18530TIP3 H220696 6.893 2.960 2.964 -0.9678 -2.4511 -3.3564 18531TIP3 OH220697 1.788 9.844 4.481 -0.4460 0.1693 -0.0039 18531TIP3 H120698 1.860 9.893 4.522 -0.6407 0.1981 0.3028 18531TIP3 H220699 1.793 9.868 4.388 -1.5784 2.1020 0.3678 18532TIP3 OH220700 11.830 7.756 12.953 0.1043 0.5205 0.1833 18532TIP3 H120701 11.864 7.713 12.874 -0.4889 0.3703 0.0099 18532TIP3 H220702 11.908 7.792 12.995 0.3868 0.9558 -0.6837 18533TIP3 OH220703 7.647 3.205 14.228 0.1879 -0.1000 -0.0754 18533TIP3 H120704 7.721 3.198 0.055 0.2044 0.2405 -0.0529 18533TIP3 H220705 7.588 3.268 0.037 1.1088 1.6812 -1.3292 18534TIP3 OH220706 4.338 8.454 11.570 -0.0409 0.3086 0.4882 18534TIP3 H120707 4.428 8.486 11.560 -0.6630 1.9014 -0.4716 18534TIP3 H220708 4.313 8.426 11.482 -0.4161 -0.3379 0.7966 18535TIP3 OH220709 1.053 10.428 12.798 -0.5650 -0.0536 -0.5114 18535TIP3 H120710 0.987 10.497 12.797 0.5854 1.1407 0.9149 18535TIP3 H220711 1.004 10.346 12.791 -2.0385 0.8555 -1.1945 18536TIP3 OH220712 8.062 9.531 2.731 0.2219 -0.4338 0.1539 18536TIP3 H120713 8.051 9.446 2.774 1.3582 -0.5175 0.3052 18536TIP3 H220714 8.070 9.594 2.803 -0.8405 -0.1452 0.0452 18537TIP3 OH220715 11.558 9.738 5.026 0.2535 -0.1468 -0.6888 18537TIP3 H120716 11.518 9.656 5.000 0.5297 0.2222 -2.3906 18537TIP3 H220717 11.648 9.733 4.992 -0.0649 1.2983 -1.8707 18538TIP3 OH220718 7.518 8.221 12.456 -0.2160 0.4528 -0.1510 18538TIP3 H120719 7.536 8.144 12.403 0.3973 0.1232 0.5179 18538TIP3 H220720 7.575 8.211 12.533 -1.0023 0.9657 0.5144 18539TIP3 OH220721 10.750 0.326 11.779 -0.3321 0.1776 0.0604 18539TIP3 H120722 10.841 0.318 11.749 -0.0038 0.5072 0.9547 18539TIP3 H220723 10.701 0.349 11.700 0.2943 -0.3943 -0.5120 18540TIP3 OH220724 0.926 0.857 10.100 -0.1029 0.1087 -0.3653 18540TIP3 H120725 0.854 0.914 10.075 -0.3374 0.0531 0.1573 18540TIP3 H220726 0.989 0.916 10.143 -1.1260 -0.2552 1.7647 18541TIP3 OH220727 1.135 3.533 11.672 0.0805 0.1054 0.2984 18541TIP3 H120728 1.195 3.481 11.618 0.4990 -0.2193 1.0501 18541TIP3 H220729 1.151 3.502 11.761 0.1188 1.3240 0.7276 18542TIP3 OH220730 11.896 10.867 12.430 -0.0040 0.1055 0.2269 18542TIP3 H120731 11.873 10.950 12.388 1.4627 1.2944 1.6238 18542TIP3 H220732 11.977 10.886 12.478 0.3114 -2.1162 0.6865 18543TIP3 OH220733 4.604 8.248 12.760 0.5584 0.4091 0.0250 18543TIP3 H120734 4.572 8.161 12.737 -0.9826 0.8894 0.2137 18543TIP3 H220735 4.673 8.232 12.825 -1.1007 -0.6428 1.6297 18544TIP3 OH220736 8.341 7.656 1.629 0.0655 0.0300 0.7053 18544TIP3 H120737 8.360 7.749 1.640 0.3841 0.0006 0.4399 18544TIP3 H220738 8.258 7.654 1.581 0.5894 0.1977 -0.2372 18545TIP3 OH220739 11.343 5.274 1.885 -0.2144 -0.3906 0.5618 18545TIP3 H120740 11.332 5.293 1.792 0.5811 -0.5744 0.4254 18545TIP3 H220741 11.277 5.328 1.928 1.2917 1.9565 0.1142 18546TIP3 OH220742 9.746 8.787 9.022 0.3927 0.1092 -0.0677 18546TIP3 H120743 9.835 8.772 9.054 -0.2422 -0.7383 1.3655 18546TIP3 H220744 9.694 8.716 9.059 -1.5228 2.3103 1.7557 18547TIP3 OH220745 5.988 9.838 0.826 -0.1735 -0.3915 -0.1438 18547TIP3 H120746 6.060 9.787 0.864 -0.0236 -0.3095 -0.3143 18547TIP3 H220747 5.934 9.862 0.901 0.0511 -0.3409 0.0057 18548TIP3 OH220748 2.485 10.705 1.974 0.1134 0.2424 0.5483 18548TIP3 H120749 2.529 10.621 1.991 0.4865 0.1464 -0.8228 18548TIP3 H220750 2.491 10.752 2.057 1.3366 -0.4407 0.8753 18549TIP3 OH220751 7.277 12.225 9.003 0.3947 -0.3428 -0.1638 18549TIP3 H120752 7.226 12.147 9.023 3.1781 -2.5037 -0.8239 18549TIP3 H220753 7.267 12.238 8.909 1.0636 -0.8226 -0.3099 18550TIP3 OH220754 6.010 11.236 0.021 -0.2912 -0.0155 -0.8564 18550TIP3 H120755 5.973 11.208 14.171 1.1637 -1.5298 -1.0493 18550TIP3 H220756 6.078 11.299 14.229 -0.9397 0.7725 -0.6789 18551TIP3 OH220757 10.416 4.840 9.565 0.2735 0.0539 -0.1419 18551TIP3 H120758 10.491 4.806 9.516 0.0182 -0.3957 -0.2227 18551TIP3 H220759 10.363 4.885 9.500 -1.2366 -2.4655 -0.7735 18552TIP3 OH220760 6.925 4.952 1.231 -0.1129 0.4518 0.3187 18552TIP3 H120761 7.008 4.998 1.220 0.2049 0.1197 1.2455 18552TIP3 H220762 6.867 4.992 1.166 0.0223 2.4671 1.3598 18553TIP3 OH220763 9.035 5.314 5.021 -0.3060 0.8836 0.5770 18553TIP3 H120764 8.999 5.274 4.941 -0.4747 1.8517 0.1544 18553TIP3 H220765 9.128 5.292 5.019 -0.4882 0.0654 0.6361 18554TIP3 OH220766 5.557 8.373 0.192 0.1071 -0.4284 0.0379 18554TIP3 H120767 5.519 8.309 0.132 -0.9815 1.3564 -1.2631 18554TIP3 H220768 5.645 8.389 0.157 -0.5258 0.6104 -1.1392 18555TIP3 OH220769 0.996 0.811 13.304 0.5676 -0.5742 0.4567 18555TIP3 H120770 1.008 0.746 13.373 1.6393 -1.1129 -0.2246 18555TIP3 H220771 1.066 0.874 13.317 2.1217 -1.8074 -1.3693 18556TIP3 OH220772 10.384 4.768 11.823 0.2311 -0.3886 -0.3398 18556TIP3 H120773 10.409 4.843 11.769 -0.7731 0.6981 0.6138 18556TIP3 H220774 10.361 4.807 11.907 1.8874 -2.0427 0.9429 18557TIP3 OH220775 0.565 0.718 3.944 0.5676 0.0144 0.5397 18557TIP3 H120776 0.493 0.676 3.897 0.1568 0.9476 0.3173 18557TIP3 H220777 0.599 0.650 4.002 -2.1810 0.2340 2.5800 18558TIP3 OH220778 6.793 9.898 0.562 0.0382 0.3966 -0.0334 18558TIP3 H120779 6.776 9.972 0.620 -1.5561 0.8881 -1.0797 18558TIP3 H220780 6.732 9.909 0.489 -0.9999 -2.5169 0.2760 18559TIP3 OH220781 1.231 0.219 11.224 0.1506 -0.2099 0.3981 18559TIP3 H120782 1.280 0.144 11.257 -0.6258 0.0493 2.2910 18559TIP3 H220783 1.149 0.181 11.191 0.4187 -0.3532 -0.1017 18560TIP3 OH220784 0.503 8.153 0.558 0.3428 -0.2947 -0.2468 18560TIP3 H120785 0.590 8.113 0.564 1.3170 1.4072 -1.9218 18560TIP3 H220786 0.452 8.091 0.508 0.6357 -1.1982 0.5340 18561TIP3 OH220787 9.390 6.540 11.927 0.3614 0.6199 -0.2326 18561TIP3 H120788 9.406 6.449 11.951 -3.1842 -0.1110 -0.1969 18561TIP3 H220789 9.406 6.589 12.008 0.1999 -0.2338 0.3236 18562TIP3 OH220790 1.855 3.688 1.374 -0.1695 0.0035 -0.0306 18562TIP3 H120791 1.909 3.617 1.407 -0.2812 -0.7462 -1.3781 18562TIP3 H220792 1.889 3.767 1.416 -0.0762 -0.8319 1.5363 18563TIP3 OH220793 5.143 9.109 13.046 0.1021 0.0475 0.0545 18563TIP3 H120794 5.228 9.137 13.012 -0.2912 1.9225 0.4835 18563TIP3 H220795 5.088 9.187 13.039 -1.1049 -0.6484 1.3264 18564TIP3 OH220796 7.556 2.529 3.506 -0.6874 0.4145 -0.3796 18564TIP3 H120797 7.471 2.504 3.542 0.3170 -0.0942 1.7810 18564TIP3 H220798 7.534 2.587 3.433 -2.8884 0.1479 -0.0158 18565TIP3 OH220799 7.738 1.190 4.376 -0.3379 0.3903 0.2123 18565TIP3 H120800 7.763 1.266 4.428 2.5242 0.0221 -0.4688 18565TIP3 H220801 7.717 1.226 4.290 -3.3877 0.8054 1.0245 18566TIP3 OH220802 10.306 10.101 1.865 -0.8121 -0.0593 -0.1171 18566TIP3 H120803 10.334 10.010 1.867 -0.9254 -0.0984 -0.2969 18566TIP3 H220804 10.360 10.144 1.931 0.5188 0.1128 -1.2627 18567TIP3 OH220805 6.238 5.667 2.567 -0.1519 -0.4882 -0.2470 18567TIP3 H120806 6.320 5.617 2.559 -0.8014 -1.4083 -1.5002 18567TIP3 H220807 6.213 5.686 2.477 -0.3588 1.4539 0.1788 18568TIP3 OH220808 12.098 0.925 4.923 0.2512 -0.1486 -0.5430 18568TIP3 H120809 12.142 0.887 5.000 0.0228 0.3582 -0.1529 18568TIP3 H220810 12.040 0.991 4.960 1.6253 1.5404 -1.2704 18569TIP3 OH220811 2.226 5.294 10.222 0.6071 -0.2389 0.1660 18569TIP3 H120812 2.273 5.213 10.237 -0.1782 -0.4637 1.6312 18569TIP3 H220813 2.133 5.270 10.230 0.3916 1.1161 2.7382 18570TIP3 OH220814 11.911 11.887 9.460 -0.3079 -0.9094 0.1343 18570TIP3 H120815 11.962 11.825 9.513 0.3335 -0.5947 -0.1068 18570TIP3 H220816 11.833 11.906 9.513 -0.1058 -1.2835 0.5684 18571TIP3 OH220817 3.521 12.230 1.316 -0.7814 -0.7436 0.4935 18571TIP3 H120818 3.540 0.060 1.294 -0.6749 -1.2860 -1.8757 18571TIP3 H220819 3.427 12.221 1.304 -0.5327 -1.3873 -1.2435 18572TIP3 OH220820 7.096 10.044 11.888 0.3733 0.2325 -0.0629 18572TIP3 H120821 7.149 10.123 11.896 -0.2944 0.6291 0.6686 18572TIP3 H220822 7.034 10.063 11.818 -0.3216 0.6909 0.6609 18573TIP3 OH220823 0.397 7.733 2.676 0.2544 0.8178 0.3165 18573TIP3 H120824 0.410 7.774 2.590 2.4337 0.1199 0.2621 18573TIP3 H220825 0.474 7.678 2.689 -1.1435 -0.9836 1.6873 18574TIP3 OH220826 0.701 7.295 3.773 -0.3855 -0.1067 0.3300 18574TIP3 H120827 0.709 7.263 3.683 -1.5030 -0.9432 0.4967 18574TIP3 H220828 0.710 7.390 3.766 -1.1997 -0.0898 -0.7710 18575TIP3 OH220829 1.944 2.696 13.133 0.0774 -0.3426 -0.1333 18575TIP3 H120830 1.953 2.603 13.156 1.6631 0.0247 0.8347 18575TIP3 H220831 1.897 2.735 13.206 0.1008 -0.2307 -0.1782 18576TIP3 OH220832 2.364 0.768 0.873 -0.8141 0.1791 0.3944 18576TIP3 H120833 2.337 0.853 0.839 2.1190 0.9114 -0.3418 18576TIP3 H220834 2.389 0.785 0.964 -2.3778 -0.4394 0.9875 18577TIP3 OH220835 10.455 10.683 3.724 -0.6350 -0.0341 -0.1057 18577TIP3 H120836 10.544 10.714 3.737 0.2808 -2.8339 1.0427 18577TIP3 H220837 10.440 10.692 3.630 0.2238 1.9260 -0.1014 18578TIP3 OH220838 6.626 6.974 13.191 -0.1305 0.4764 1.1373 18578TIP3 H120839 6.553 6.991 13.132 0.2102 0.2530 0.6505 18578TIP3 H220840 6.637 6.879 13.190 -0.1641 0.4624 1.6118 18579TIP3 OH220841 8.112 5.228 11.427 -0.0746 -0.0123 0.3626 18579TIP3 H120842 8.041 5.281 11.392 -0.5388 0.5938 2.1555 18579TIP3 H220843 8.072 5.142 11.444 0.0270 -0.1518 -0.0833 18580TIP3 OH220844 1.885 8.482 13.294 -0.0472 -0.2492 0.2087 18580TIP3 H120845 1.912 8.399 13.255 -0.1117 -0.5229 0.7364 18580TIP3 H220846 1.841 8.457 13.376 0.6970 0.3461 0.8018 18581TIP3 OH220847 1.148 3.485 2.336 -0.3011 -0.1550 -0.8258 18581TIP3 H120848 1.230 3.483 2.287 -0.4564 -2.4281 -1.0726 18581TIP3 H220849 1.145 3.401 2.382 -2.9870 -0.6498 -1.7165 18582TIP3 OH220850 11.825 4.933 11.992 0.1143 0.2385 0.1993 18582TIP3 H120851 11.817 4.953 12.086 1.6111 -0.7308 0.5748 18582TIP3 H220852 11.918 4.950 11.973 -0.0205 -0.2599 -0.9387 18583TIP3 OH220853 11.714 6.033 13.235 0.3766 -0.2274 0.3325 18583TIP3 H120854 11.665 6.096 13.288 0.5102 0.8588 -0.8014 18583TIP3 H220855 11.650 5.963 13.218 -0.5847 0.8305 -0.5324 18584TIP3 OH220856 5.445 10.456 0.310 -0.2149 -0.3733 -0.5198 18584TIP3 H120857 5.466 10.467 0.217 -1.0956 -0.9500 -0.8007 18584TIP3 H220858 5.378 10.522 0.327 0.3315 0.0929 -0.1487 18585TIP3 OH220859 10.148 5.093 10.696 -0.2194 0.4851 0.2465 18585TIP3 H120860 10.161 5.174 10.646 -0.9255 0.2353 -0.3657 18585TIP3 H220861 10.204 5.103 10.773 2.2080 0.1717 -1.3606 18586TIP3 OH220862 3.275 1.770 1.853 -0.2978 -0.0575 -0.0476 18586TIP3 H120863 3.207 1.809 1.908 -0.3306 0.1461 -0.2297 18586TIP3 H220864 3.275 1.677 1.876 -1.2985 -0.2372 -0.7526 18587TIP3 OH220865 11.876 5.487 1.845 -0.2458 0.1419 0.1821 18587TIP3 H120866 11.857 5.415 1.905 3.5129 0.3434 1.8752 18587TIP3 H220867 11.831 5.563 1.883 -0.9674 -0.4654 0.5857 18588TIP3 OH220868 1.037 1.559 13.828 0.1489 -0.5872 -0.7783 18588TIP3 H120869 0.948 1.535 13.804 0.3731 -2.1983 -0.1430 18588TIP3 H220870 1.072 1.601 13.749 -1.7538 1.9358 -0.3868 18589TIP3 OH220871 10.925 3.906 11.162 0.1362 0.0091 -0.0117 18589TIP3 H120872 10.899 3.859 11.083 0.1773 -0.5857 0.3193 18589TIP3 H220873 11.021 3.899 11.163 0.3047 1.7057 -0.9307 18590TIP3 OH220874 12.008 7.358 2.449 -1.1198 0.5839 0.0557 18590TIP3 H120875 12.003 7.278 2.501 0.9779 -0.8582 -1.7773 18590TIP3 H220876 12.026 7.427 2.514 -1.5073 -0.6337 1.5212 18591TIP3 OH220877 3.502 0.982 11.534 0.4791 -0.4308 -0.2025 18591TIP3 H120878 3.441 0.936 11.592 2.2392 -2.1851 0.3493 18591TIP3 H220879 3.452 0.994 11.452 -0.2552 -2.9240 -0.2105 18592TIP3 OH220880 3.559 7.826 10.439 0.0277 -0.0725 0.2484 18592TIP3 H120881 3.465 7.812 10.450 -0.0296 -0.3978 -0.5627 18592TIP3 H220882 3.591 7.850 10.526 -0.8077 0.0475 0.5246 18593TIP3 OH220883 5.228 10.830 1.068 -0.2921 0.6407 0.3915 18593TIP3 H120884 5.235 10.763 1.136 1.5428 0.6251 0.2222 18593TIP3 H220885 5.194 10.907 1.115 -1.2826 -0.0299 0.8209 18594TIP3 OH220886 2.727 11.916 13.723 -0.5738 -0.1732 -0.4035 18594TIP3 H120887 2.766 11.917 13.810 0.6714 1.9529 -0.9186 18594TIP3 H220888 2.731 12.007 13.693 -1.5205 -0.7361 -2.4426 18595TIP3 OH220889 9.662 2.941 13.273 0.5752 -0.4646 0.0748 18595TIP3 H120890 9.596 2.884 13.234 -0.0398 -0.1730 0.6582 18595TIP3 H220891 9.631 2.955 13.363 -0.7399 2.8961 -0.7602 18596TIP3 OH220892 3.828 8.846 10.040 -0.2052 -0.5390 -0.1238 18596TIP3 H120893 3.784 8.761 10.040 -0.1199 -0.6194 1.6016 18596TIP3 H220894 3.777 8.900 10.100 1.1053 -0.1362 0.6897 18597TIP3 OH220895 4.781 4.770 1.273 0.3324 0.0181 -0.1224 18597TIP3 H120896 4.864 4.816 1.290 0.2701 -0.8110 2.9552 18597TIP3 H220897 4.792 4.734 1.185 2.3430 1.7345 -0.6761 18598TIP3 OH220898 3.691 9.439 13.801 0.3576 -0.7960 -0.5274 18598TIP3 H120899 3.625 9.507 13.792 1.6258 1.0360 2.4012 18598TIP3 H220900 3.649 9.371 13.853 0.7879 0.5566 1.6997 18599TIP3 OH220901 10.397 5.098 2.436 0.2210 0.0335 -0.1039 18599TIP3 H120902 10.409 5.090 2.530 0.0377 0.0214 -0.0814 18599TIP3 H220903 10.464 5.041 2.398 -0.0530 -0.3766 0.0281 18600TIP3 OH220904 10.275 6.619 12.642 0.3993 0.1907 0.9537 18600TIP3 H120905 10.190 6.576 12.654 0.9730 -0.9957 0.8717 18600TIP3 H220906 10.302 6.645 12.730 0.5429 -0.5956 1.1435 18601TIP3 OH220907 11.887 9.808 11.191 -0.1534 0.0341 0.0635 18601TIP3 H120908 11.901 9.862 11.114 -0.1287 0.2230 0.1986 18601TIP3 H220909 11.795 9.820 11.213 -0.0732 0.2772 0.2809 18602TIP3 OH220910 8.943 3.432 3.050 0.3747 -0.0428 0.3042 18602TIP3 H120911 8.895 3.402 2.973 0.8954 0.0305 -0.0494 18602TIP3 H220912 8.882 3.417 3.123 0.1532 -0.7853 -0.0255 18603TIP3 OH220913 6.695 10.304 11.541 -0.2983 0.4422 -0.1153 18603TIP3 H120914 6.638 10.228 11.526 1.1338 -0.3008 -2.1858 18603TIP3 H220915 6.669 10.336 11.627 0.5974 -3.8360 2.0355 18604TIP3 OH220916 9.363 11.483 14.194 -0.2146 0.1213 0.2166 18604TIP3 H120917 9.346 11.500 14.101 1.6068 0.9838 0.0055 18604TIP3 H220918 9.305 11.544 0.007 -0.2141 0.5921 -0.3885 18605TIP3 OH220919 4.730 5.462 1.634 -0.2234 -0.7700 -0.1732 18605TIP3 H120920 4.692 5.403 1.568 -1.9981 -0.4114 0.4781 18605TIP3 H220921 4.703 5.424 1.718 0.3959 -0.1735 0.3011 18606TIP3 OH220922 10.049 10.414 3.606 0.2741 -0.7142 -0.0468 18606TIP3 H120923 10.131 10.382 3.567 -1.3132 -2.0004 -2.6502 18606TIP3 H220924 10.030 10.494 3.558 0.0828 -0.3143 0.6853 18607TIP3 OH220925 10.933 10.832 13.594 0.0146 0.0749 0.1723 18607TIP3 H120926 10.886 10.912 13.569 1.1433 0.8513 0.4502 18607TIP3 H220927 10.864 10.769 13.615 -0.9417 1.6625 2.1604 18608TIP3 OH220928 5.956 10.225 2.741 -0.5926 0.5238 -0.2661 18608TIP3 H120929 5.979 10.260 2.827 -2.4100 1.7731 -0.2262 18608TIP3 H220930 5.880 10.169 2.758 -0.4353 0.0936 -0.9481 18609TIP3 OH220931 11.050 7.891 12.508 0.5997 0.2640 0.3854 18609TIP3 H120932 11.098 7.808 12.505 1.4039 0.7058 0.7682 18609TIP3 H220933 11.115 7.956 12.535 -0.6647 0.5425 3.0770 18610TIP3 OH220934 4.152 7.403 11.846 -0.1685 0.3497 -0.0709 18610TIP3 H120935 4.198 7.389 11.763 0.8985 0.0707 0.5443 18610TIP3 H220936 4.141 7.315 11.882 1.7681 0.6167 1.3100 18611TIP3 OH220937 7.779 3.395 14.050 0.0501 -0.5518 0.1636 18611TIP3 H120938 7.786 3.377 14.144 -0.9867 -0.0999 0.3454 18611TIP3 H220939 7.822 3.321 14.008 1.3427 -0.3129 1.0032 18612TIP3 OH220940 9.608 7.502 13.826 -0.0798 -0.1935 -0.4972 18612TIP3 H120941 9.675 7.554 13.871 -0.1396 -0.4140 -0.1508 18612TIP3 H220942 9.625 7.412 13.854 0.2896 -0.4245 -1.4134 18613TIP3 OH220943 1.697 0.128 10.976 0.6478 -0.5522 0.4564 18613TIP3 H120944 1.703 0.080 10.894 -0.6024 1.6661 -1.0611 18613TIP3 H220945 1.785 0.161 10.992 1.0122 -1.4414 0.2974 18614TIP3 OH220946 4.272 8.364 0.617 0.5175 -0.7772 -0.5242 18614TIP3 H120947 4.303 8.455 0.613 0.1705 -0.6547 -0.4316 18614TIP3 H220948 4.349 8.312 0.593 0.3399 -0.4021 -2.0118 18615TIP3 OH220949 2.945 9.113 4.580 0.1189 0.4231 0.7172 18615TIP3 H120950 2.975 9.043 4.522 0.0823 0.2403 0.9176 18615TIP3 H220951 2.883 9.162 4.528 -0.0280 0.1668 0.6484 18616TIP3 OH220952 0.295 4.518 9.500 0.9305 -0.0901 0.1266 18616TIP3 H120953 0.372 4.556 9.458 -0.3876 -0.9220 -3.5081 18616TIP3 H220954 0.284 4.433 9.457 -1.1606 -0.6646 1.6161 18617TIP3 OH220955 9.013 8.471 0.175 0.4691 -0.4086 0.5561 18617TIP3 H120956 8.939 8.532 0.175 1.4199 0.7940 0.2315 18617TIP3 H220957 9.057 8.487 0.258 -1.3631 -3.4084 2.2835 18618TIP3 OH220958 4.780 6.180 13.794 0.0094 0.1547 -0.7405 18618TIP3 H120959 4.794 6.095 13.753 -0.2302 -0.5659 0.6186 18618TIP3 H220960 4.864 6.200 13.837 -0.4807 -0.2410 0.4254 18619TIP3 OH220961 5.587 2.978 12.824 0.2005 -0.5070 -0.0751 18619TIP3 H120962 5.577 2.971 12.919 -0.7077 -0.6437 -0.1740 18619TIP3 H220963 5.499 2.965 12.790 0.4824 -0.2201 -0.9270 18620TIP3 OH220964 1.776 2.655 1.534 -0.5162 -0.0220 0.2243 18620TIP3 H120965 1.692 2.688 1.504 -0.5833 -2.0055 -2.0540 18620TIP3 H220966 1.794 2.580 1.477 1.2000 -1.7524 2.8482 18621TIP3 OH220967 6.092 7.726 0.171 -0.1514 -0.4087 -0.0282 18621TIP3 H120968 6.091 7.806 0.225 0.1601 -1.7617 2.1080 18621TIP3 H220969 6.114 7.757 0.083 1.8636 1.6710 1.0920 18622TIP3 OH220970 7.400 8.519 12.887 -0.0523 -0.2954 0.2824 18622TIP3 H120971 7.491 8.544 12.875 -0.2732 0.7987 0.7564 18622TIP3 H220972 7.358 8.542 12.804 -0.3247 1.3285 0.8364 18623TIP3 OH220973 1.352 4.506 10.454 0.7917 -0.0785 0.5607 18623TIP3 H120974 1.312 4.593 10.454 1.1479 0.0855 0.4899 18623TIP3 H220975 1.300 4.456 10.517 -0.6846 -0.3976 -0.8321 18624TIP3 OH220976 10.983 1.640 3.970 0.3751 -0.3174 0.1296 18624TIP3 H120977 11.003 1.704 4.039 1.6011 -0.3505 -0.1700 18624TIP3 H220978 11.058 1.581 3.970 0.2410 -0.5043 -1.0183 18625TIP3 OH220979 9.690 10.580 9.584 0.0168 -0.7048 -0.0889 18625TIP3 H120980 9.758 10.624 9.533 -1.1884 -0.9340 -2.0207 18625TIP3 H220981 9.726 10.573 9.672 1.0473 2.3086 -0.1663 18626TIP3 OH220982 1.610 9.496 13.028 0.2797 -0.4069 0.1430 18626TIP3 H120983 1.547 9.437 13.071 -0.3919 0.2600 0.0916 18626TIP3 H220984 1.617 9.462 12.939 -0.2558 -0.3009 0.0544 18627TIP3 OH220985 6.044 2.006 11.976 0.0455 0.3911 -0.3418 18627TIP3 H120986 6.086 1.937 12.029 -1.4990 -0.6598 -0.4401 18627TIP3 H220987 6.116 2.043 11.925 0.9157 -1.2438 -0.3881 18628TIP3 OH220988 5.586 3.327 0.741 0.3217 0.3060 -0.2259 18628TIP3 H120989 5.495 3.351 0.758 0.0017 -0.9771 -0.0391 18628TIP3 H220990 5.633 3.351 0.820 -0.0244 0.1375 0.0319 18629TIP3 OH220991 10.212 7.277 11.065 -0.4317 0.2140 -0.0557 18629TIP3 H120992 10.300 7.276 11.102 0.0252 -0.1548 -1.1020 18629TIP3 H220993 10.213 7.351 11.004 -1.1384 0.7611 0.5812 18630TIP3 OH220994 4.379 2.524 11.251 -0.2891 -0.3181 0.2378 18630TIP3 H120995 4.456 2.570 11.217 -1.3359 0.1809 -1.6338 18630TIP3 H220996 4.305 2.571 11.213 -1.4931 -1.5758 0.9298 18631TIP3 OH220997 7.457 11.090 1.596 -0.0705 -0.4837 -0.1422 18631TIP3 H120998 7.468 10.996 1.584 0.3501 -0.8634 2.5901 18631TIP3 H220999 7.528 11.129 1.545 0.9448 -1.7672 0.2336 18632TIP3 OH221000 4.885 8.118 4.980 -0.4917 -0.4373 -0.1860 18632TIP3 H121001 4.837 8.119 4.897 -0.5708 -1.3630 -0.1537 18632TIP3 H221002 4.834 8.174 5.038 -0.4456 0.2008 -0.7497 18633TIP3 OH221003 11.895 0.622 10.578 0.3024 0.8054 0.1464 18633TIP3 H121004 11.821 0.659 10.626 -0.6811 0.8499 -1.3662 18633TIP3 H221005 11.938 0.565 10.642 0.1292 2.2632 1.6335 18634TIP3 OH221006 7.568 11.805 5.023 0.3985 -0.2733 -0.0880 18634TIP3 H121007 7.618 11.730 5.055 -1.0798 -0.9728 0.6847 18634TIP3 H221008 7.605 11.880 5.068 0.1864 -0.9010 1.1728 18635TIP3 OH221009 2.260 5.408 3.136 0.2426 -0.2785 -0.6112 18635TIP3 H121010 2.352 5.381 3.133 0.8603 1.5624 0.4812 18635TIP3 H221011 2.243 5.424 3.228 -0.0663 2.8618 -1.1295 18636TIP3 OH221012 6.885 0.741 10.619 0.1097 0.5332 0.0994 18636TIP3 H121013 6.845 0.742 10.531 -1.3989 -0.1219 0.7446 18636TIP3 H221014 6.962 0.686 10.609 0.5981 1.3629 -1.0588 18637TIP3 OH221015 9.198 4.085 3.358 0.1873 -0.0904 0.1337 18637TIP3 H121016 9.168 3.997 3.334 -0.9326 -0.2072 1.8039 18637TIP3 H221017 9.288 4.073 3.386 1.1432 -0.1413 -2.6363 18638TIP3 OH221018 7.666 7.075 11.611 0.0965 0.3644 0.3085 18638TIP3 H121019 7.662 7.100 11.704 -1.8760 1.3021 0.0150 18638TIP3 H221020 7.597 7.126 11.569 0.6208 -0.4135 -1.6126 18639TIP3 OH221021 11.472 2.396 11.064 -0.5610 -0.0892 -0.1156 18639TIP3 H121022 11.439 2.463 11.003 -0.7536 0.5693 0.6905 18639TIP3 H221023 11.405 2.392 11.133 -0.1166 -0.4783 0.2934 18640TIP3 OH221024 5.054 8.018 2.403 -0.1798 0.2857 -0.1883 18640TIP3 H121025 5.038 8.092 2.345 -1.2472 -0.9506 -1.5273 18640TIP3 H221026 4.975 8.012 2.456 1.3046 2.2549 2.5103 18641TIP3 OH221027 3.104 5.206 12.113 0.4498 -0.0514 0.4895 18641TIP3 H121028 3.085 5.146 12.185 1.1581 1.0954 1.6735 18641TIP3 H221029 3.087 5.293 12.149 -0.8390 0.4902 -1.2726 18642TIP3 OH221030 6.999 2.111 10.034 -0.0329 0.3456 0.7231 18642TIP3 H121031 6.928 2.048 10.048 -1.1185 0.6597 -2.6913 18642TIP3 H221032 7.068 2.060 9.992 0.0013 0.9447 0.0387 18643TIP3 OH221033 6.965 7.642 2.307 -0.2170 -0.5763 -0.0317 18643TIP3 H121034 7.041 7.611 2.258 -1.1472 -1.5606 -0.9010 18643TIP3 H221035 6.957 7.734 2.282 0.7896 -0.3941 0.2425 18644TIP3 OH221036 1.613 8.794 2.516 -0.2086 -0.4167 0.4078 18644TIP3 H121037 1.681 8.840 2.468 0.3148 -1.0755 0.5057 18644TIP3 H221038 1.658 8.722 2.559 -1.2765 -2.1040 -1.1551 18645TIP3 OH221039 9.263 7.813 1.095 0.2256 -0.0510 -0.0663 18645TIP3 H121040 9.264 7.854 1.181 1.8471 -0.1643 0.0026 18645TIP3 H221041 9.281 7.720 1.112 1.5069 0.0845 -0.5671 18646TIP3 OH221042 8.176 8.772 3.707 0.0109 -0.0830 0.4197 18646TIP3 H121043 8.238 8.828 3.754 -1.0180 -0.4008 2.2486 18646TIP3 H221044 8.090 8.797 3.741 -0.7505 -0.6850 -0.9605 18647TIP3 OH221045 0.764 10.524 9.361 0.0721 0.5271 0.1237 18647TIP3 H121046 0.850 10.498 9.396 0.0569 -0.1636 -0.3468 18647TIP3 H221047 0.701 10.491 9.425 0.0420 -0.7770 -0.5450 18648TIP3 OH221048 9.424 0.227 10.446 0.1273 -0.1384 0.1076 18648TIP3 H121049 9.448 0.251 10.535 0.7005 -0.9681 0.1862 18648TIP3 H221050 9.471 0.145 10.429 -1.3298 -0.9199 -0.3391 18649TIP3 OH221051 9.121 0.783 12.875 -0.2218 0.1339 0.7122 18649TIP3 H121052 9.195 0.794 12.816 -1.5054 -0.1407 -1.0158 18649TIP3 H221053 9.117 0.688 12.892 -1.2184 -0.0880 -0.6434 18650TIP3 OH221054 7.527 3.880 10.777 0.2504 0.5418 0.6055 18650TIP3 H121055 7.582 3.938 10.725 1.5781 -0.9783 0.2559 18650TIP3 H221056 7.445 3.873 10.727 1.6774 -1.3314 -1.6996 18651TIP3 OH221057 1.504 1.330 0.111 -0.4025 -0.2197 -0.2290 18651TIP3 H121058 1.577 1.347 0.170 0.2961 -0.6548 -0.9537 18651TIP3 H221059 1.469 1.245 0.141 0.0759 -0.5363 -0.5583 18652TIP3 OH221060 10.355 10.683 11.809 -0.3533 0.3471 -0.6822 18652TIP3 H121061 10.409 10.670 11.886 -0.2200 -0.6230 -0.9212 18652TIP3 H221062 10.357 10.777 11.793 -1.6952 0.8132 1.4228 18653TIP3 OH221063 9.806 4.248 11.578 -0.4175 0.1004 -0.2721 18653TIP3 H121064 9.845 4.187 11.640 -0.7320 -0.1375 -0.3095 18653TIP3 H221065 9.714 4.252 11.602 -0.6025 -0.2145 -0.8978 18654TIP3 OH221066 9.524 1.120 12.616 -0.4039 0.3199 0.5760 18654TIP3 H121067 9.477 1.114 12.699 0.1760 2.8130 1.1767 18654TIP3 H221068 9.499 1.041 12.568 -2.6305 -0.0272 2.1612 18655TIP3 OH221069 0.490 4.902 9.661 -0.2897 -0.2640 0.1576 18655TIP3 H121070 0.484 4.890 9.756 0.3821 -1.1599 0.1040 18655TIP3 H221071 0.409 4.945 9.637 0.1253 1.2627 1.3359 18656TIP3 OH221072 11.593 5.271 10.496 -0.8454 -0.0869 -0.7577 18656TIP3 H121073 11.549 5.299 10.576 -2.7071 -1.3369 -1.2840 18656TIP3 H221074 11.673 5.325 10.493 -1.2489 0.7450 1.3495 18657TIP3 OH221075 7.445 11.129 2.287 -0.0844 -0.3537 0.2559 18657TIP3 H121076 7.369 11.180 2.316 0.0004 -0.0853 0.0131 18657TIP3 H221077 7.410 11.071 2.219 -0.0975 -0.3149 0.2295 18658TIP3 OH221078 1.885 1.729 4.561 0.7349 0.4822 0.3364 18658TIP3 H121079 1.949 1.693 4.622 -0.9626 0.2703 2.0685 18658TIP3 H221080 1.814 1.761 4.616 -0.7690 0.5136 -1.5155 18659TIP3 OH221081 6.495 11.762 4.540 0.2091 0.2099 0.2804 18659TIP3 H121082 6.467 11.717 4.619 -1.8745 1.1551 0.1547 18659TIP3 H221083 6.444 11.843 4.539 1.1064 0.8065 -1.3824 18660TIP3 OH221084 1.324 1.325 13.302 0.3274 0.6917 -0.0131 18660TIP3 H121085 1.365 1.285 13.225 1.3652 1.8539 -0.0914 18660TIP3 H221086 1.236 1.287 13.305 0.9389 -0.8170 -0.6454 18661TIP3 OH221087 9.675 0.521 1.235 -0.4643 0.5175 -0.0601 18661TIP3 H121088 9.666 0.531 1.330 -1.0634 -1.2322 0.1118 18661TIP3 H221089 9.680 0.427 1.221 1.1668 0.7786 -1.6735 18662TIP3 OH221090 1.274 5.294 4.926 -0.0042 -0.3570 -0.0479 18662TIP3 H121091 1.180 5.282 4.940 0.0354 -1.7391 -0.8063 18662TIP3 H221092 1.314 5.219 4.970 0.6356 -0.5548 -0.9403 18663TIP3 OH221093 9.701 2.738 13.026 -0.2793 0.0264 -1.1599 18663TIP3 H121094 9.795 2.748 13.019 -0.0473 -0.5863 0.6180 18663TIP3 H221095 9.665 2.816 12.985 0.9956 0.2905 -1.8005 18664TIP3 OH221096 5.009 2.466 10.848 0.0809 -0.6178 0.2934 18664TIP3 H121097 5.060 2.427 10.919 1.2494 1.4452 0.6760 18664TIP3 H221098 4.918 2.445 10.870 0.5074 -1.1074 1.7222 18665TIP3 OH221099 5.708 6.597 0.692 0.5548 -0.1214 -0.1566 18665TIP3 H121100 5.760 6.611 0.772 0.5421 -2.1593 0.2773 18665TIP3 H221101 5.651 6.673 0.687 0.4548 0.0047 1.8830 18666TIP3 OH221102 5.566 5.417 11.065 0.2991 -0.5005 0.2491 18666TIP3 H121103 5.482 5.396 11.026 0.9985 -1.6012 -0.7419 18666TIP3 H221104 5.625 5.349 11.032 1.5392 0.1639 1.0285 18667TIP3 OH221105 4.886 6.605 1.567 -0.1617 -0.0692 -0.1396 18667TIP3 H121106 4.946 6.539 1.603 0.4782 1.1585 1.1601 18667TIP3 H221107 4.842 6.560 1.495 2.0032 -1.1788 -0.8742 18668TIP3 OH221108 2.397 8.686 3.825 -0.2644 0.2473 -0.0842 18668TIP3 H121109 2.343 8.764 3.831 -0.5986 0.0499 -0.5029 18668TIP3 H221110 2.472 8.704 3.882 -1.3618 0.0407 1.4895 18669TIP3 OH221111 5.285 10.824 13.873 -0.4669 -0.2132 0.0449 18669TIP3 H121112 5.214 10.883 13.849 -0.5305 -0.2299 0.1912 18669TIP3 H221113 5.344 10.825 13.798 -0.6574 -0.2497 -0.1052 18670TIP3 OH221114 0.181 6.539 0.340 0.0450 0.0841 0.1326 18670TIP3 H121115 0.201 6.600 0.411 1.0290 -0.5228 0.3888 18670TIP3 H221116 0.248 6.556 0.274 0.7168 -1.1273 0.4745 18671TIP3 OH221117 3.384 4.171 12.239 -0.3935 -0.0753 -0.3932 18671TIP3 H121118 3.459 4.222 12.208 -1.3888 -0.0423 -3.0536 18671TIP3 H221119 3.415 4.129 12.319 1.5820 1.9804 0.0215 18672TIP3 OH221120 10.586 1.124 8.816 0.4159 0.1993 -0.3404 18672TIP3 H121121 10.610 1.214 8.840 1.4875 -0.5857 1.7824 18672TIP3 H221122 10.669 1.080 8.801 -0.1321 -0.1300 -2.8717 18673TIP3 OH221123 11.261 2.047 2.225 -0.1006 0.0390 -1.0466 18673TIP3 H121124 11.307 1.996 2.291 0.0714 1.4064 -0.0828 18673TIP3 H221125 11.328 2.073 2.163 0.4001 1.6002 0.0855 18674TIP3 OH221126 0.466 8.447 0.554 -0.7694 -0.1727 0.4541 18674TIP3 H121127 0.440 8.490 0.635 -2.7221 -1.5774 0.6497 18674TIP3 H221128 0.493 8.360 0.581 1.5349 0.3076 -0.1180 18675TIP3 OH221129 0.079 11.502 10.861 -1.0515 0.0175 0.1992 18675TIP3 H121130 0.024 11.476 10.787 1.9076 -0.9791 -1.7988 18675TIP3 H221131 0.055 11.440 10.930 0.3024 -3.1810 -1.9647 18676TIP3 OH221132 5.641 4.458 2.684 -0.0979 -0.1006 -0.5535 18676TIP3 H121133 5.724 4.502 2.697 -0.4841 0.4745 0.0176 18676TIP3 H221134 5.639 4.389 2.750 -0.8744 1.0814 0.6966 18677TIP3 OH221135 6.530 4.762 12.755 -0.0642 0.2218 0.3807 18677TIP3 H121136 6.546 4.844 12.707 1.9862 0.3230 1.1504 18677TIP3 H221137 6.449 4.779 12.805 -0.9913 0.8954 -1.2682 18678TIP3 OH221138 10.866 4.882 13.070 0.4214 -0.0185 1.0129 18678TIP3 H121139 10.891 4.799 13.110 2.6012 1.1264 2.2377 18678TIP3 H221140 10.934 4.900 13.005 -0.6566 0.2831 -0.0698 18679TIP3 OH221141 4.950 5.654 3.966 0.7931 0.6016 0.8541 18679TIP3 H121142 5.034 5.608 3.959 1.4051 1.9251 -3.6053 18679TIP3 H221143 4.884 5.587 3.947 1.5796 0.8874 -4.0454 18680TIP3 OH221144 7.994 2.544 5.653 -0.5676 0.0645 -0.2090 18680TIP3 H121145 8.042 2.610 5.602 1.8971 -0.1037 1.7066 18680TIP3 H221146 7.929 2.595 5.702 -0.6719 0.6521 -0.9368 18681TIP3 OH221147 1.408 1.682 12.228 0.2208 0.0635 0.4638 18681TIP3 H121148 1.489 1.648 12.188 -0.5361 -1.2114 -0.0383 18681TIP3 H221149 1.416 1.777 12.220 1.0865 -0.0822 -0.7540 18682TIP3 OH221150 0.973 11.585 1.686 0.1088 -0.5150 -0.4667 18682TIP3 H121151 0.930 11.648 1.629 1.1590 0.8997 0.2564 18682TIP3 H221152 1.031 11.535 1.628 -0.0902 -0.2313 -0.9079 18683TIP3 OH221153 7.912 2.501 13.003 0.2205 -0.9640 -0.5339 18683TIP3 H121154 7.929 2.594 13.018 3.0893 -1.8456 3.4208 18683TIP3 H221155 7.823 2.487 13.035 0.6372 0.1135 1.2396 18684TIP3 OH221156 3.861 4.888 8.975 0.5678 0.4946 -0.2874 18684TIP3 H121157 3.935 4.845 9.017 0.2687 -1.1715 -1.3989 18684TIP3 H221158 3.866 4.861 8.883 -1.4503 0.2752 -0.3702 18685TIP3 OH221159 6.525 6.629 12.936 -0.1030 1.1416 0.0275 18685TIP3 H121160 6.538 6.651 13.028 2.7940 0.1519 -0.0443 18685TIP3 H221161 6.492 6.539 12.936 0.5173 0.9115 0.0996 18686TIP3 OH221162 11.417 3.390 11.460 0.6368 -0.1990 -0.3506 18686TIP3 H121163 11.334 3.350 11.433 0.7919 0.0529 -1.2341 18686TIP3 H221164 11.395 3.438 11.539 0.2443 -1.2712 0.2214 18687TIP3 OH221165 10.789 3.259 3.639 -0.2785 -0.2597 -0.2443 18687TIP3 H121166 10.735 3.243 3.716 1.0746 1.1342 1.0609 18687TIP3 H221167 10.877 3.274 3.673 0.6142 -0.7421 -2.1662 18688TIP3 OH221168 9.968 4.955 12.928 -0.2863 0.5007 0.0643 18688TIP3 H121169 9.928 4.978 13.012 0.7385 1.0232 0.4193 18688TIP3 H221170 9.978 4.859 12.932 -0.7102 0.4631 0.3150 18689TIP3 OH221171 7.315 1.709 12.889 0.0968 -0.0494 -0.0560 18689TIP3 H121172 7.398 1.674 12.859 0.7465 1.6571 -0.3585 18689TIP3 H221173 7.267 1.731 12.809 -1.1031 -1.8808 0.0765 18690TIP3 OH221174 9.762 1.205 12.768 0.2185 -0.4176 0.3293 18690TIP3 H121175 9.834 1.214 12.707 0.0374 1.8149 0.3580 18690TIP3 H221176 9.685 1.189 12.713 0.6031 -2.2971 0.2710 18691TIP3 OH221177 0.233 12.031 1.217 -0.0256 -0.6119 -0.0140 18691TIP3 H121178 0.256 12.094 1.149 0.9271 -0.2494 0.6132 18691TIP3 H221179 0.138 12.041 1.228 0.1638 1.0264 0.3661 18692TIP3 OH221180 2.665 4.495 1.009 -0.2265 0.4039 -0.1062 18692TIP3 H121181 2.693 4.491 0.917 -0.3378 1.8240 -0.2268 18692TIP3 H221182 2.599 4.564 1.010 -1.7201 -0.9896 0.6848 18693TIP3 OH221183 9.163 10.946 12.353 0.3258 -0.6704 0.0637 18693TIP3 H121184 9.164 10.856 12.386 -0.1200 -0.3834 0.8987 18693TIP3 H221185 9.145 11.000 12.430 -1.9747 -0.0706 -0.8033 18694TIP3 OH221186 11.446 3.973 4.572 0.0098 -0.0940 0.5534 18694TIP3 H121187 11.501 4.051 4.570 1.3099 -0.9277 1.3948 18694TIP3 H221188 11.508 3.901 4.587 -1.0325 -1.4063 -1.0512 18695TIP3 OH221189 6.647 7.775 0.608 0.3793 0.1329 -0.3369 18695TIP3 H121190 6.666 7.867 0.593 0.1937 -0.0840 -2.1437 18695TIP3 H221191 6.717 7.728 0.562 1.5208 -0.6743 2.0497 18696TIP3 OH221192 2.820 8.461 11.152 -0.7077 0.8782 -0.0632 18696TIP3 H121193 2.797 8.408 11.228 -0.7453 0.0189 -0.6588 18696TIP3 H221194 2.829 8.550 11.187 -0.3931 0.4500 1.0007 18697TIP3 OH221195 10.216 3.025 1.864 0.4553 -0.6336 -0.5230 18697TIP3 H121196 10.173 3.029 1.950 -0.2100 -1.6444 -0.7938 18697TIP3 H221197 10.309 3.039 1.884 0.6685 -3.2788 0.7058 18698TIP3 OH221198 2.931 10.176 11.599 -0.1961 -0.0013 0.4222 18698TIP3 H121199 2.864 10.113 11.625 0.0025 0.5721 2.5720 18698TIP3 H221200 3.014 10.131 11.616 0.0079 -0.5140 -1.7202 18699TIP3 OH221201 4.989 11.194 2.338 -0.4636 -0.2401 -0.1016 18699TIP3 H121202 4.924 11.151 2.283 -0.7812 0.8239 -0.5889 18699TIP3 H221203 5.057 11.222 2.277 0.6418 -1.6283 0.4404 18700TIP3 OH221204 7.573 8.436 1.788 0.6901 -0.2448 0.5108 18700TIP3 H121205 7.503 8.421 1.725 0.9767 0.5020 -0.0036 18700TIP3 H221206 7.604 8.348 1.811 -0.5150 -0.5938 0.8802 18701TIP3 OH221207 6.551 1.671 11.993 0.1009 0.2646 0.2116 18701TIP3 H121208 6.531 1.692 12.084 -0.4560 0.2858 0.0907 18701TIP3 H221209 6.519 1.581 11.982 0.1054 0.2859 0.0199 18702TIP3 OH221210 1.687 11.862 14.045 0.4038 -0.0561 0.2576 18702TIP3 H121211 1.674 11.771 14.019 -0.9731 0.3077 -0.4048 18702TIP3 H221212 1.723 11.857 14.134 0.0689 -1.2324 0.3383 18703TIP3 OH221213 11.617 9.084 0.115 -0.9455 -0.0824 0.1679 18703TIP3 H121214 11.574 9.149 0.169 -0.0816 -0.4806 1.3687 18703TIP3 H221215 11.613 9.003 0.166 1.0979 -0.1619 0.3130 18704TIP3 OH221216 9.791 0.784 9.907 -0.3175 0.6135 -0.1779 18704TIP3 H121217 9.882 0.772 9.880 -0.2628 1.0416 -0.1858 18704TIP3 H221218 9.763 0.864 9.863 -0.8830 0.1677 -0.6437 18705TIP3 OH221219 9.082 3.270 9.457 -0.1398 0.0807 0.3432 18705TIP3 H121220 9.017 3.201 9.445 -0.9707 0.2806 3.0106 18705TIP3 H221221 9.030 3.351 9.463 0.4977 0.4517 0.9356 18706TIP3 OH221222 12.224 1.426 13.370 -0.1127 -0.7173 -0.4233 18706TIP3 H121223 0.057 1.441 13.383 -0.1157 -0.5758 -0.5576 18706TIP3 H221224 12.219 1.369 13.293 -0.1802 0.2309 -1.1460 18707TIP3 OH221225 7.083 5.752 13.193 0.0467 0.5519 -0.1678 18707TIP3 H121226 7.063 5.734 13.285 1.4340 0.2642 0.1135 18707TIP3 H221227 7.150 5.688 13.170 0.2861 1.1250 -1.1381 18708TIP3 OH221228 6.832 3.290 11.576 0.5144 -0.1942 0.1359 18708TIP3 H121229 6.886 3.308 11.653 1.0440 1.3996 -0.5606 18708TIP3 H221230 6.755 3.346 11.587 1.2903 1.2009 -1.1741 18709TIP3 OH221231 3.084 4.371 2.101 -0.2887 0.7313 0.8569 18709TIP3 H121232 3.159 4.312 2.099 0.6124 1.8217 1.2060 18709TIP3 H221233 3.076 4.397 2.193 -1.5771 0.0567 0.9560 18710TIP3 OH221234 10.431 9.584 12.137 -0.0952 0.0804 0.0559 18710TIP3 H121235 10.375 9.599 12.061 1.0284 0.4768 -0.7183 18710TIP3 H221236 10.460 9.493 12.127 -1.8816 -0.6858 1.3555 18711TIP3 OH221237 9.577 5.406 10.658 0.1109 -0.8749 -0.5950 18711TIP3 H121238 9.632 5.454 10.720 1.4334 -1.4148 -1.3071 18711TIP3 H221239 9.496 5.457 10.653 0.3702 -0.2716 0.7854 18712TIP3 OH221240 3.000 3.878 12.158 0.6384 0.4136 0.1356 18712TIP3 H121241 3.087 3.916 12.149 1.2344 -1.0209 -0.4534 18712TIP3 H221242 2.981 3.842 12.071 0.0296 -0.4693 0.6239 18713TIP3 OH221243 10.516 11.598 5.253 0.7392 -0.1108 -0.2704 18713TIP3 H121244 10.544 11.671 5.308 -0.0950 -1.2136 1.6983 18713TIP3 H221245 10.422 11.611 5.243 0.5972 -0.8766 0.0385 18714TIP3 OH221246 6.998 7.586 9.521 0.1436 -0.1290 0.0782 18714TIP3 H121247 6.953 7.586 9.437 -0.3044 1.1149 0.2882 18714TIP3 H221248 7.072 7.646 9.509 2.5000 -2.9911 -0.6037 18715TIP3 OH221249 0.007 6.599 2.580 0.0501 0.4594 -0.3413 18715TIP3 H121250 12.209 6.602 2.654 -1.8847 -1.1098 -1.7296 18715TIP3 H221251 0.093 6.622 2.616 -0.4941 -1.7444 2.6719 18716TIP3 OH221252 9.910 10.242 5.263 0.0307 0.0681 0.4084 18716TIP3 H121253 9.997 10.207 5.281 0.5558 1.2791 0.2982 18716TIP3 H221254 9.854 10.165 5.259 1.0700 -0.7218 0.6051 18717TIP3 OH221255 5.776 1.557 11.396 0.4989 0.1455 -0.3300 18717TIP3 H121256 5.742 1.600 11.317 -0.5577 0.1878 0.1292 18717TIP3 H221257 5.751 1.616 11.467 -0.5810 -0.9989 0.2618 18718TIP3 OH221258 10.570 5.236 1.361 -0.2047 0.5341 -0.0891 18718TIP3 H121259 10.519 5.266 1.286 -0.2946 1.5009 0.3472 18718TIP3 H221260 10.505 5.209 1.426 -0.1522 -1.8920 -0.9092 18719TIP3 OH221261 6.815 4.814 10.003 0.5422 0.2362 -0.2785 18719TIP3 H121262 6.901 4.790 10.037 0.0960 0.6133 1.1544 18719TIP3 H221263 6.835 4.871 9.928 1.5794 2.0108 1.2460 18720TIP3 OH221264 3.082 10.647 13.781 0.0426 -0.1053 0.0175 18720TIP3 H121265 3.036 10.706 13.722 -0.0065 -0.7485 -0.6027 18720TIP3 H221266 3.170 10.639 13.743 0.1519 -0.1705 0.2818 18721TIP3 OH221267 4.887 5.025 4.245 -0.1216 0.2080 0.1236 18721TIP3 H121268 4.794 5.044 4.229 -0.2687 -0.3361 0.3229 18721TIP3 H221269 4.934 5.094 4.199 -0.6326 0.5936 0.1743 18722TIP3 OH221270 9.921 5.522 3.133 0.3409 0.1811 0.0582 18722TIP3 H121271 10.012 5.500 3.119 0.2394 -1.5929 1.7355 18722TIP3 H221272 9.913 5.532 3.228 -1.5084 -1.3783 0.1364 18723TIP3 OH221273 6.467 4.804 11.709 -0.2624 0.5763 -0.3390 18723TIP3 H121274 6.428 4.844 11.787 -2.0285 -1.3588 -0.1225 18723TIP3 H221275 6.508 4.724 11.741 1.2175 1.0190 -1.0648 18724TIP3 OH221276 11.392 8.678 11.140 0.2448 0.3244 0.8831 18724TIP3 H121277 11.425 8.615 11.204 2.5319 -0.3247 -0.7912 18724TIP3 H221278 11.450 8.668 11.064 -0.2403 3.3846 -0.0433 18725TIP3 OH221279 4.915 5.923 3.080 0.3119 -0.2232 -0.0975 18725TIP3 H121280 4.952 5.872 3.007 -0.3468 0.5316 -0.9903 18725TIP3 H221281 4.971 6.001 3.084 0.4152 -0.3184 0.2834 18726TIP3 OH221282 5.737 9.391 13.271 -1.2884 -0.4026 0.3737 18726TIP3 H121283 5.676 9.465 13.270 -1.6019 -0.6271 -1.7932 18726TIP3 H221284 5.680 9.314 13.273 -0.9763 -0.6202 1.8315 18727TIP3 OH221285 0.626 6.443 9.013 0.3002 -0.0100 0.6825 18727TIP3 H121286 0.571 6.522 9.015 -0.1196 -0.3152 1.6943 18727TIP3 H221287 0.702 6.466 9.066 -0.0690 -0.4497 1.4186 18728TIP3 OH221288 1.770 7.131 10.390 -0.2273 0.3620 -0.0926 18728TIP3 H121289 1.774 7.067 10.461 -0.3144 0.5180 0.0507 18728TIP3 H221290 1.739 7.212 10.431 -1.8269 0.0307 -0.6118 18729TIP3 OH221291 11.598 7.370 9.535 0.0484 0.0877 0.0179 18729TIP3 H121292 11.527 7.308 9.553 0.4349 0.0976 1.7695 18729TIP3 H221293 11.555 7.456 9.534 0.0644 0.1314 1.4637 18730TIP3 OH221294 1.579 8.894 8.820 -0.3766 -0.1995 0.5082 18730TIP3 H121295 1.659 8.895 8.768 -0.4805 2.1942 0.2678 18730TIP3 H221296 1.548 8.985 8.819 -2.6931 -0.8940 1.2326 18731TIP3 OH221297 1.479 9.580 9.418 0.7410 0.4873 0.4806 18731TIP3 H121298 1.450 9.672 9.416 0.4772 0.4550 -2.7481 18731TIP3 H221299 1.398 9.531 9.434 0.7780 0.7724 1.6012 18732TIP3 OH221300 10.368 3.837 0.801 -0.3902 0.1510 -0.1909 18732TIP3 H121301 10.329 3.840 0.714 -0.5961 -2.5351 -0.2926 18732TIP3 H221302 10.358 3.745 0.828 3.3253 -0.0965 0.9204 18733TIP3 OH221303 6.321 3.988 13.432 0.8701 -0.0997 0.2250 18733TIP3 H121304 6.348 4.076 13.407 0.7700 -0.3032 -0.6273 18733TIP3 H221305 6.299 3.945 13.350 1.2879 -1.0497 0.5937 18734TIP3 OH221306 0.835 1.479 0.952 -0.3202 -0.1683 0.2468 18734TIP3 H121307 0.904 1.514 0.896 -1.1407 0.5097 -0.3634 18734TIP3 H221308 0.756 1.480 0.898 -0.9242 -0.4452 1.0924 18735TIP3 OH221309 6.481 11.285 12.399 0.1377 -0.0978 -0.5543 18735TIP3 H121310 6.458 11.278 12.491 0.5817 -0.2157 -0.4474 18735TIP3 H221311 6.550 11.220 12.386 -0.6226 -0.7982 -1.2163 18736TIP3 OH221312 2.934 5.056 0.890 0.1843 -0.5360 -0.1358 18736TIP3 H121313 2.998 5.080 0.958 -2.3636 -0.6233 2.5279 18736TIP3 H221314 2.880 5.135 0.880 -0.5776 -1.1189 -0.7063 18737TIP3 OH221315 10.831 7.630 10.909 0.1102 -0.0844 0.0877 18737TIP3 H121316 10.922 7.602 10.917 0.5340 1.1692 -0.1071 18737TIP3 H221317 10.791 7.608 10.994 0.6201 -0.5388 0.2126 18738TIP3 OH221318 0.097 10.862 10.406 0.5537 -0.0818 -0.4736 18738TIP3 H121319 0.028 10.898 10.351 1.0152 -0.3215 -1.2187 18738TIP3 H221320 0.075 10.891 10.494 -0.7603 -0.5321 -0.6258 18739TIP3 OH221321 1.872 9.536 11.552 0.4197 -0.3031 -0.2973 18739TIP3 H121322 1.924 9.543 11.632 -0.7017 2.0397 0.2973 18739TIP3 H221323 1.937 9.524 11.482 1.5186 -0.7442 0.7681 18740TIP3 OH221324 12.128 9.212 11.290 0.0637 0.6807 0.3429 18740TIP3 H121325 12.140 9.299 11.328 0.5404 0.0389 1.7055 18740TIP3 H221326 12.060 9.224 11.224 1.0721 2.3499 -0.4533 18741TIP3 OH221327 7.293 7.697 0.397 0.4038 0.3818 -0.1412 18741TIP3 H121328 7.309 7.786 0.428 3.2938 -0.5787 1.5088 18741TIP3 H221329 7.269 7.648 0.476 -1.7273 -0.2943 -1.1062 18742TIP3 OH221330 9.089 0.226 12.766 0.4405 0.1288 -0.0830 18742TIP3 H121331 9.114 0.159 12.829 0.1561 -0.0672 -0.1788 18742TIP3 H221332 9.110 0.188 12.681 -0.6942 -0.2725 -0.2032 18743TIP3 OH221333 1.279 0.588 0.369 0.4097 0.0995 0.4837 18743TIP3 H121334 1.321 0.672 0.351 1.9840 -0.4471 1.3741 18743TIP3 H221335 1.196 0.610 0.410 0.4861 1.2194 0.0584 18744TIP3 OH221336 4.971 10.385 11.668 0.0287 -0.2790 0.1878 18744TIP3 H121337 4.882 10.388 11.633 0.4037 0.0839 -0.7469 18744TIP3 H221338 4.963 10.427 11.755 -1.3870 -3.3726 1.7064 18745TIP3 OH221339 10.102 9.759 4.081 -0.5759 -0.1806 0.1061 18745TIP3 H121340 10.120 9.835 4.025 -0.0291 -0.1910 0.2643 18745TIP3 H221341 10.007 9.756 4.087 -0.6003 0.9090 0.6530 18746TIP3 OH221342 8.820 10.110 11.636 0.2085 -0.3602 0.2482 18746TIP3 H121343 8.861 10.024 11.629 -1.4381 -1.1774 0.0929 18746TIP3 H221344 8.831 10.135 11.727 0.4456 -0.8687 0.3589 18747TIP3 OH221345 8.250 0.701 10.672 -0.5726 0.1382 0.0511 18747TIP3 H121346 8.207 0.681 10.754 1.6292 -1.0280 1.0211 18747TIP3 H221347 8.328 0.751 10.697 0.2314 -0.3700 -1.2886 18748TIP3 OH221348 6.666 4.961 2.619 -0.1293 0.0771 0.1915 18748TIP3 H121349 6.603 4.897 2.585 -1.1364 -0.0727 2.1753 18748TIP3 H221350 6.727 4.908 2.671 1.2030 0.3284 -1.0519 18749TIP3 OH221351 0.049 4.379 1.811 0.0835 -0.1476 -0.2014 18749TIP3 H121352 0.116 4.387 1.879 -0.2574 1.2229 -0.0071 18749TIP3 H221353 0.079 4.438 1.742 0.4112 -1.4944 -1.2661 18750TIP3 OH221354 2.176 9.414 0.589 0.1626 0.4078 -0.1633 18750TIP3 H121355 2.119 9.416 0.666 -0.0519 -0.4015 -0.2917 18750TIP3 H221356 2.231 9.491 0.598 2.8957 -1.6583 2.9088 18751TIP3 OH221357 10.037 7.669 4.864 0.4943 0.0096 -0.6013 18751TIP3 H121358 10.047 7.764 4.869 1.1618 -0.1233 1.2604 18751TIP3 H221359 10.053 7.648 4.772 0.5207 1.6738 -0.9994 18752TIP3 OH221360 9.619 11.854 2.962 -0.1781 0.1703 -0.3497 18752TIP3 H121361 9.567 11.800 3.022 1.8794 -0.0416 1.3607 18752TIP3 H221362 9.674 11.792 2.915 -1.3450 0.3960 -2.0991 18753TIP3 OH221363 4.124 5.274 1.119 0.0919 0.3180 -0.4251 18753TIP3 H121364 4.073 5.326 1.057 -2.3100 -2.8473 -1.3232 18753TIP3 H221365 4.125 5.327 1.199 -0.9263 2.3601 -1.6713 18754TIP3 OH221366 10.242 8.990 9.058 -0.2537 0.3907 -0.1698 18754TIP3 H121367 10.266 8.900 9.079 0.0834 0.8332 1.4603 18754TIP3 H221368 10.201 9.024 9.138 0.7202 2.0498 -0.3136 18755TIP3 OH221369 1.919 11.002 3.056 0.0283 -0.5587 0.1262 18755TIP3 H121370 1.932 11.052 3.136 -1.8916 -0.5502 0.4849 18755TIP3 H221371 1.943 10.913 3.078 2.4232 -0.0647 -0.2060 18756TIP3 OH221372 10.507 11.371 5.633 0.1580 -0.1597 0.4619 18756TIP3 H121373 10.422 11.408 5.613 0.0311 -0.8940 -0.4056 18756TIP3 H221374 10.495 11.329 5.719 -0.5601 -0.8564 0.0370 18757TIP3 OH221375 10.530 12.002 2.457 -0.2041 -0.5765 0.1920 18757TIP3 H121376 10.599 11.948 2.496 -0.4717 -2.1023 -1.3358 18757TIP3 H221377 10.467 11.939 2.422 -0.6816 0.7292 -1.4070 18758TIP3 OH221378 2.732 9.191 9.921 -0.3897 0.4353 0.0543 18758TIP3 H121379 2.723 9.257 9.852 -0.2596 0.8855 0.4656 18758TIP3 H221380 2.642 9.168 9.944 -0.4629 1.2602 0.6541 18759TIP3 OH221381 10.302 8.319 13.429 0.4666 0.1933 -0.1148 18759TIP3 H121382 10.359 8.382 13.473 -0.4161 0.0262 1.3641 18759TIP3 H221383 10.219 8.325 13.477 -0.1106 -1.0035 -0.9191 18760TIP3 OH221384 11.653 6.222 5.043 0.5640 0.0505 0.3013 18760TIP3 H121385 11.700 6.179 4.972 2.1529 0.8566 0.7980 18760TIP3 H221386 11.720 6.234 5.111 -0.6020 0.4551 1.3992 18761TIP3 OH221387 7.827 5.975 11.803 -0.0389 0.6149 -0.3448 18761TIP3 H121388 7.881 5.990 11.881 0.1176 0.1145 -0.3556 18761TIP3 H221389 7.763 6.047 11.805 -1.2692 -0.4490 1.2972 18762TIP3 OH221390 8.779 2.908 3.401 0.0924 0.2646 0.6056 18762TIP3 H121391 8.708 2.957 3.359 0.6046 0.2323 -0.3473 18762TIP3 H221392 8.737 2.862 3.473 -0.4596 1.8782 1.3803 18763TIP3 OH221393 10.812 3.734 2.605 -0.1829 -0.0099 0.3211 18763TIP3 H121394 10.795 3.828 2.595 1.2085 0.2902 0.5397 18763TIP3 H221395 10.727 3.693 2.594 -0.8032 1.2756 0.1267 18764TIP3 OH221396 0.239 3.639 2.722 0.5201 0.4327 -0.5317 18764TIP3 H121397 0.148 3.613 2.705 0.4264 0.0830 0.4452 18764TIP3 H221398 0.265 3.686 2.643 -0.5777 0.7133 -0.7508 18765TIP3 OH221399 7.802 8.651 11.337 0.3795 0.1710 0.7197 18765TIP3 H121400 7.750 8.598 11.397 0.0751 -0.1839 0.1507 18765TIP3 H221401 7.892 8.621 11.351 0.2985 0.0159 0.9180 18766TIP3 OH221402 8.491 11.648 10.120 -0.4202 -0.1198 0.1203 18766TIP3 H121403 8.437 11.579 10.082 0.0832 -0.3611 -0.1682 18766TIP3 H221404 8.560 11.663 10.055 1.6029 -1.8853 1.7095 18767TIP3 OH221405 9.675 9.888 12.911 0.2983 -0.5524 -0.2895 18767TIP3 H121406 9.619 9.920 12.981 0.7940 1.7968 -0.8659 18767TIP3 H221407 9.731 9.822 12.952 0.2948 0.4700 1.4275 18768TIP3 OH221408 5.783 9.652 11.382 0.0536 0.2616 0.6109 18768TIP3 H121409 5.795 9.702 11.463 2.0704 0.5369 0.1963 18768TIP3 H221410 5.792 9.561 11.409 1.1543 0.3684 0.6765 18769TIP3 OH221411 8.345 3.940 2.179 -0.0542 0.2365 -0.5162 18769TIP3 H121412 8.306 3.864 2.137 -0.2285 -1.1593 1.9534 18769TIP3 H221413 8.439 3.919 2.184 -0.2586 -0.4482 1.2271 18770TIP3 OH221414 1.029 4.725 13.511 0.2849 1.1096 0.3403 18770TIP3 H121415 1.107 4.706 13.460 0.7553 0.0645 1.4016 18770TIP3 H221416 0.996 4.640 13.538 -1.0985 1.5479 0.1203 18771TIP3 OH221417 4.627 1.177 9.924 -0.2386 -0.0738 -0.5690 18771TIP3 H121418 4.686 1.102 9.927 0.3515 0.4049 1.0875 18771TIP3 H221419 4.543 1.142 9.953 0.3795 0.1210 1.6910 18772TIP3 OH221420 9.850 3.509 9.723 0.5157 0.3354 0.3958 18772TIP3 H121421 9.850 3.531 9.816 2.2432 2.0348 0.0578 18772TIP3 H221422 9.781 3.563 9.686 0.4847 0.4049 0.5511 18773TIP3 OH221423 6.745 4.840 10.455 -0.2065 -0.2148 0.6077 18773TIP3 H121424 6.742 4.906 10.385 1.0249 1.5495 2.1166 18773TIP3 H221425 6.782 4.762 10.413 1.4630 1.1139 -0.5149 18774TIP3 OH221426 9.416 11.634 13.114 -0.0282 0.1026 -0.3223 18774TIP3 H121427 9.498 11.680 13.128 0.0481 -0.3431 0.8001 18774TIP3 H221428 9.425 11.595 13.027 0.8669 0.2231 -0.2948 18775TIP3 OH221429 6.879 11.313 2.257 -0.1597 0.4238 -0.2383 18775TIP3 H121430 6.934 11.344 2.329 -1.6545 1.4347 0.5332 18775TIP3 H221431 6.930 11.330 2.178 0.2536 2.2392 0.3740 18776TIP3 OH221432 8.964 1.377 1.763 0.2739 -0.5437 -0.3193 18776TIP3 H121433 9.040 1.329 1.797 0.1045 -0.5841 0.0018 18776TIP3 H221434 8.933 1.323 1.690 0.8341 -0.2901 -0.7528 18777TIP3 OH221435 1.722 7.079 11.167 0.1721 -0.1458 -0.2172 18777TIP3 H121436 1.733 6.988 11.137 -0.0950 -0.5238 0.8230 18777TIP3 H221437 1.628 7.090 11.178 0.3328 -0.4021 1.6406 18778TIP3 OH221438 11.203 3.717 2.707 0.2202 0.5148 0.0603 18778TIP3 H121439 11.298 3.708 2.711 0.3735 1.5577 -0.9289 18778TIP3 H221440 11.183 3.791 2.765 0.0058 0.3038 0.2586 18779TIP3 OH221441 4.905 1.773 5.623 0.1134 0.2998 -0.3217 18779TIP3 H121442 4.894 1.836 5.552 0.0176 2.1509 1.2760 18779TIP3 H221443 4.817 1.744 5.644 0.1442 -0.2754 -0.9476 18780TIP3 OH221444 5.951 11.338 12.919 -0.3274 0.0395 -0.3531 18780TIP3 H121445 5.929 11.246 12.933 0.9633 -0.5175 -1.7433 18780TIP3 H221446 6.042 11.346 12.948 0.1767 0.4054 -1.9356 18781TIP3 OH221447 0.144 10.140 0.960 -0.0036 1.0200 0.3542 18781TIP3 H121448 0.219 10.088 0.988 -0.3003 -0.7949 -1.8782 18781TIP3 H221449 0.070 10.079 0.965 -0.3534 1.0781 -2.4227 18782TIP3 OH221450 4.543 6.116 1.430 0.5432 0.2010 0.0041 18782TIP3 H121451 4.558 6.144 1.340 0.4811 -2.2247 -0.8137 18782TIP3 H221452 4.627 6.134 1.474 0.9569 0.3421 -0.8135 18783TIP3 OH221453 5.640 7.725 9.465 -0.3690 -0.6604 -0.1038 18783TIP3 H121454 5.563 7.670 9.475 -1.2127 0.7311 1.3984 18783TIP3 H221455 5.606 7.810 9.439 0.5855 0.1196 1.0743 18784TIP3 OH221456 0.976 3.293 10.179 -0.2081 -0.3452 -0.6319 18784TIP3 H121457 1.015 3.355 10.240 0.7939 0.7490 -2.3098 18784TIP3 H221458 0.882 3.312 10.184 0.0790 1.4331 -1.1775 18785TIP3 OH221459 11.576 5.952 9.399 -0.4895 -0.6578 0.0457 18785TIP3 H121460 11.640 5.900 9.350 -1.2001 -1.8276 0.3151 18785TIP3 H221461 11.500 5.958 9.341 -0.3898 0.1649 -0.0121 18786TIP3 OH221462 2.434 8.014 9.877 0.5084 -0.0148 0.4992 18786TIP3 H121463 2.396 7.941 9.829 -0.2562 0.3505 0.5326 18786TIP3 H221464 2.491 8.058 9.814 -0.8955 0.7789 -0.2657 18787TIP3 OH221465 6.471 8.740 0.399 1.0238 -0.4550 -0.1503 18787TIP3 H121466 6.400 8.691 0.440 0.7083 -1.2593 -1.5647 18787TIP3 H221467 6.442 8.832 0.403 1.1880 -0.4560 1.6972 18788TIP3 OH221468 2.795 1.584 8.859 0.7537 0.0440 -0.4724 18788TIP3 H121469 2.823 1.675 8.851 -0.9612 0.5415 -1.3512 18788TIP3 H221470 2.876 1.534 8.862 1.7239 1.5274 -0.9306 18789TIP3 OH221471 2.348 2.372 2.192 0.0113 0.1887 0.4571 18789TIP3 H121472 2.260 2.356 2.156 0.2742 -0.3506 0.0293 18789TIP3 H221473 2.332 2.416 2.275 -0.6734 -0.0640 0.4699 18790TIP3 OH221474 9.707 5.709 0.794 -0.6032 -0.2282 0.5495 18790TIP3 H121475 9.776 5.650 0.763 -0.2606 0.7562 -0.6687 18790TIP3 H221476 9.705 5.696 0.888 0.9565 -0.6180 0.5665 18791TIP3 OH221477 8.699 5.167 0.623 -0.3353 -0.1310 -0.0482 18791TIP3 H121478 8.745 5.238 0.579 1.8006 -1.4141 -0.0146 18791TIP3 H221479 8.681 5.200 0.711 0.1933 0.5379 -0.1890 18792TIP3 OH221480 6.131 6.077 10.416 0.4156 -0.1503 -0.4454 18792TIP3 H121481 6.141 6.058 10.323 -2.4122 -0.1172 -0.8495 18792TIP3 H221482 6.140 5.992 10.460 3.2570 0.0296 -0.4877 18793TIP3 OH221483 6.287 12.235 9.623 -0.9104 -0.7611 0.2184 18793TIP3 H121484 6.261 12.200 9.708 1.8939 1.5487 2.2461 18793TIP3 H221485 6.231 0.050 9.610 -1.2133 -1.0080 0.0602 18794TIP3 OH221486 1.919 11.279 4.512 -0.0542 -0.5168 -0.2278 18794TIP3 H121487 1.940 11.187 4.522 -0.4477 -0.4861 1.1458 18794TIP3 H221488 1.915 11.313 4.602 1.5304 1.1852 -0.7239 18795TIP3 OH221489 6.171 10.514 1.599 0.4826 0.1743 0.3057 18795TIP3 H121490 6.180 10.434 1.650 2.8455 -0.2728 -0.6646 18795TIP3 H221491 6.177 10.486 1.508 -2.1925 1.1152 -0.2433 18796TIP3 OH221492 1.891 11.114 12.898 0.1619 0.7398 0.2578 18796TIP3 H121493 1.886 11.135 12.992 2.7686 0.0312 0.6510 18796TIP3 H221494 1.809 11.148 12.861 -1.0682 0.7952 2.8185 18797TIP3 OH221495 9.911 5.176 4.089 -0.0343 0.3496 0.4693 18797TIP3 H121496 9.827 5.131 4.104 0.2106 0.4171 2.2146 18797TIP3 H221497 9.954 5.174 4.174 1.0621 1.7148 -0.0368 18798TIP3 OH221498 2.108 10.740 10.646 -0.6049 -0.0538 0.3981 18798TIP3 H121499 2.030 10.685 10.646 -0.5920 -0.0893 -0.9548 18798TIP3 H221500 2.075 10.829 10.659 -0.9173 -0.0233 -0.5536 18799TIP3 OH221501 5.571 8.654 9.953 0.0550 -0.4961 -0.0112 18799TIP3 H121502 5.622 8.596 10.008 -1.8029 -1.3504 0.9114 18799TIP3 H221503 5.483 8.616 9.953 -0.8236 1.4029 -0.7583 18800TIP3 OH221504 3.336 12.085 0.600 -0.3073 -0.5153 -0.3820 18800TIP3 H121505 3.363 12.087 0.509 -0.3391 1.1647 -0.3988 18800TIP3 H221506 3.260 12.143 0.604 -0.7776 -1.1589 0.5794 18801TIP3 OH221507 11.857 1.723 0.217 0.0493 -0.1943 0.5535 18801TIP3 H121508 11.845 1.708 0.311 1.2017 -0.5406 0.6560 18801TIP3 H221509 11.951 1.719 0.204 -0.0337 0.8326 -0.4670 18802TIP3 OH221510 7.417 3.917 0.661 0.0090 -0.3239 0.3850 18802TIP3 H121511 7.454 3.888 0.578 1.1543 1.9444 0.0427 18802TIP3 H221512 7.324 3.928 0.643 0.1744 -0.2688 -0.4884 18803TIP3 OH221513 10.270 7.186 9.379 -0.1698 0.4507 -0.1222 18803TIP3 H121514 10.267 7.140 9.463 -0.2962 0.3984 -0.1557 18803TIP3 H221515 10.258 7.117 9.313 -0.4760 0.5478 -0.1676 18804TIP3 OH221516 6.647 2.784 0.048 -0.4948 -0.1975 -0.2720 18804TIP3 H121517 6.690 2.793 0.133 -1.2319 0.1090 0.0723 18804TIP3 H221518 6.700 2.839 14.223 -1.4927 1.7564 0.5620 18805TIP3 OH221519 2.594 9.831 11.675 0.1703 0.4960 -0.0475 18805TIP3 H121520 2.579 9.907 11.619 -1.1102 -1.1969 -2.1478 18805TIP3 H221521 2.521 9.834 11.738 0.3734 1.2195 0.1643 18806TIP3 OH221522 5.365 1.953 3.781 0.1800 -0.1114 0.1396 18806TIP3 H121523 5.314 1.922 3.706 1.5756 -0.0105 -0.9001 18806TIP3 H221524 5.456 1.951 3.751 0.9664 -1.4912 2.3355 18807TIP3 OH221525 7.171 0.001 12.868 -0.5814 -0.4465 0.0463 18807TIP3 H121526 7.151 0.061 12.796 -1.5604 0.6761 1.2114 18807TIP3 H221527 7.266 0.003 12.875 -0.4413 -0.8575 -1.4410 18808TIP3 OH221528 9.997 4.519 3.538 0.6203 0.3130 -0.1356 18808TIP3 H121529 9.928 4.452 3.534 -0.1580 0.6688 3.4982 18808TIP3 H221530 9.973 4.582 3.470 -0.1949 -1.6285 -1.7781 18809TIP3 OH221531 1.560 10.773 0.938 -0.2742 0.4430 -0.6025 18809TIP3 H121532 1.472 10.801 0.915 0.4784 3.1826 -0.4837 18809TIP3 H221533 1.553 10.740 1.028 -1.1986 0.4000 -0.6869 18810TIP3 OH221534 7.957 8.904 9.203 -0.1600 -0.0548 -0.0662 18810TIP3 H121535 7.953 8.809 9.216 -0.4475 0.1136 1.1934 18810TIP3 H221536 8.045 8.929 9.231 -0.1513 0.0869 -0.2139 18811TIP3 OH221537 0.733 8.847 10.351 0.2565 0.3337 0.2080 18811TIP3 H121538 0.675 8.921 10.369 -0.0357 0.1510 0.0134 18811TIP3 H221539 0.820 8.886 10.345 0.7333 0.2381 3.9011 18812TIP3 OH221540 7.653 3.251 0.841 0.3328 0.0221 0.4086 18812TIP3 H121541 7.739 3.227 0.808 0.3140 -0.8133 0.9407 18812TIP3 H221542 7.670 3.313 0.912 0.3792 1.7278 -1.0294 18813TIP3 OH221543 2.676 5.001 0.150 0.3897 -0.3423 0.1530 18813TIP3 H121544 2.719 5.040 0.074 2.0479 -0.9248 0.7448 18813TIP3 H221545 2.738 4.935 0.181 0.4591 0.8895 2.8920 18814TIP3 OH221546 10.331 11.462 9.600 -0.5822 -0.1024 0.5995 18814TIP3 H121547 10.367 11.374 9.594 0.7102 0.4549 -0.1254 18814TIP3 H221548 10.390 11.516 9.547 -0.2734 1.5190 2.4848 18815TIP3 OH221549 9.855 11.448 1.425 -0.0099 -0.2367 0.3219 18815TIP3 H121550 9.800 11.393 1.481 -0.2883 0.3384 0.6179 18815TIP3 H221551 9.804 11.528 1.413 -0.0030 -0.3793 -0.8240 18816TIP3 OH221552 4.590 9.487 1.399 -0.2546 -0.0414 -0.5879 18816TIP3 H121553 4.652 9.454 1.334 1.1067 2.4946 -0.7377 18816TIP3 H221554 4.504 9.469 1.363 0.4485 -0.7172 -2.0015 18817TIP3 OH221555 9.269 3.083 11.459 -0.5122 1.0107 -0.4238 18817TIP3 H121556 9.328 3.155 11.478 0.8001 -0.2088 0.3570 18817TIP3 H221557 9.183 3.114 11.487 -0.0513 2.4048 -0.5061 18818TIP3 OH221558 1.880 11.613 1.722 0.2295 -0.1266 -0.5430 18818TIP3 H121559 1.973 11.613 1.744 0.2441 -2.2196 -0.4474 18818TIP3 H221560 1.876 11.655 1.636 1.2998 -0.3353 -0.7141 18819TIP3 OH221561 4.221 3.503 9.780 0.0008 -0.0754 0.3825 18819TIP3 H121562 4.220 3.490 9.685 -0.6181 -3.5313 0.7226 18819TIP3 H221563 4.270 3.428 9.814 -1.3856 0.0378 2.8910 18820TIP3 OH221564 3.124 8.103 11.675 0.0522 -0.7987 -0.1915 18820TIP3 H121565 3.140 8.031 11.737 0.2345 -1.1440 -0.6345 18820TIP3 H221566 3.161 8.072 11.592 0.3685 -0.0841 -0.3263 18821TIP3 OH221567 4.691 1.550 11.191 -0.0800 0.6680 0.1335 18821TIP3 H121568 4.659 1.632 11.228 -1.1557 -0.4373 1.8201 18821TIP3 H221569 4.614 1.507 11.155 0.1639 -0.2782 0.6855 18822TIP3 OH221570 0.873 0.225 13.580 -0.4835 -0.4111 -0.0824 18822TIP3 H121571 0.943 0.204 13.517 1.0181 1.3213 0.8886 18822TIP3 H221572 0.807 0.157 13.567 0.6905 -1.2470 -2.1180 18823TIP3 OH221573 1.738 4.918 2.177 0.0042 0.4618 -0.4947 18823TIP3 H121574 1.736 4.964 2.093 -0.7121 -0.0512 -0.7647 18823TIP3 H221575 1.831 4.899 2.192 0.1392 0.5860 -1.1524 18824TIP3 OH221576 7.613 10.487 13.922 0.6354 0.2315 0.6234 18824TIP3 H121577 7.638 10.444 13.840 0.5840 1.6369 -0.1581 18824TIP3 H221578 7.616 10.417 13.987 2.3106 -0.5949 -0.2533 18825TIP3 OH221579 9.280 7.875 0.757 0.0392 -0.5570 0.1564 18825TIP3 H121580 9.199 7.859 0.708 -0.0765 -1.8883 0.7208 18825TIP3 H221581 9.326 7.791 0.754 0.1186 -0.6366 2.1198 18826TIP3 OH221582 6.705 0.392 9.266 0.6742 -0.4017 -0.0093 18826TIP3 H121583 6.787 0.348 9.240 0.4115 -0.5317 -0.6340 18826TIP3 H221584 6.652 0.393 9.186 -0.5632 -1.6927 0.7489 18827TIP3 OH221585 8.420 3.530 11.791 0.3349 -0.1393 -0.4753 18827TIP3 H121586 8.347 3.494 11.842 0.1844 -0.9278 -1.2246 18827TIP3 H221587 8.390 3.618 11.766 0.6217 0.4644 1.1961 18828TIP3 OH221588 6.310 7.398 10.692 -0.3090 0.2052 0.4213 18828TIP3 H121589 6.223 7.425 10.721 0.3171 2.6937 0.2675 18828TIP3 H221590 6.296 7.316 10.644 -2.6637 0.8631 -0.1460 18829TIP3 OH221591 5.234 2.216 14.154 -0.1758 -0.1765 0.0454 18829TIP3 H121592 5.190 2.188 14.074 1.7896 0.4852 -1.3610 18829TIP3 H221593 5.279 2.298 14.129 1.4879 -0.5930 1.4494 18830TIP3 OH221594 10.064 2.256 4.692 0.1202 -0.1441 1.1782 18830TIP3 H121595 10.124 2.181 4.688 -0.3499 -0.5205 1.0816 18830TIP3 H221596 9.981 2.219 4.722 0.5348 0.7635 3.6185 18831TIP3 OH221597 6.497 9.658 11.934 0.3631 0.8882 -0.2689 18831TIP3 H121598 6.525 9.614 11.853 -4.1940 0.3599 -1.8616 18831TIP3 H221599 6.513 9.594 12.003 3.5886 1.0266 -0.7704 18832TIP3 OH221600 7.191 3.762 13.526 -0.4432 0.3572 -0.3681 18832TIP3 H121601 7.183 3.789 13.434 -0.0541 0.3652 -0.3987 18832TIP3 H221602 7.285 3.755 13.541 -0.5233 -0.5582 -0.2344 18833TIP3 OH221603 3.787 2.932 8.816 0.3776 0.2703 0.5163 18833TIP3 H121604 3.820 2.938 8.727 0.3612 1.9813 0.5833 18833TIP3 H221605 3.853 2.881 8.863 1.0147 0.4179 -0.1975 18834TIP3 OH221606 1.144 10.612 4.323 -0.5158 -0.3667 0.1757 18834TIP3 H121607 1.125 10.701 4.353 0.2493 -0.2455 0.3307 18834TIP3 H221608 1.176 10.566 4.401 -0.6629 -0.7027 0.0414 18835TIP3 OH221609 11.759 0.210 11.906 -0.0517 0.4305 0.6126 18835TIP3 H121610 11.713 0.178 11.829 0.7057 0.6338 0.0678 18835TIP3 H221611 11.823 0.142 11.927 -0.5753 0.1521 1.3645 18836TIP3 OH221612 7.275 11.627 11.840 -0.0865 0.2843 -0.3398 18836TIP3 H121613 7.315 11.554 11.887 -2.4532 1.1344 3.3831 18836TIP3 H221614 7.317 11.705 11.876 -1.1235 0.9345 -0.4987 18837TIP3 OH221615 0.578 4.548 4.762 0.1487 -0.0213 0.7403 18837TIP3 H121616 0.586 4.638 4.731 -0.4028 -0.7355 -1.6714 18837TIP3 H221617 0.668 4.514 4.759 0.0357 -0.2583 -0.8058 18838TIP3 OH221618 7.178 0.715 5.667 -0.1210 -0.3715 -0.8242 18838TIP3 H121619 7.136 0.695 5.583 2.5455 0.5766 -2.4957 18838TIP3 H221620 7.247 0.650 5.676 -1.1471 -1.2587 1.3489 18839TIP3 OH221621 11.815 7.657 4.014 0.4019 0.0442 0.2574 18839TIP3 H121622 11.894 7.638 4.066 0.1117 0.9993 1.0763 18839TIP3 H221623 11.753 7.588 4.040 0.7670 -0.3714 0.0411 18840TIP3 OH221624 8.969 8.333 10.037 -0.2015 0.1728 -0.7382 18840TIP3 H121625 8.910 8.361 9.967 -0.2674 2.1038 0.0206 18840TIP3 H221626 8.917 8.338 10.117 1.2936 3.6016 0.2045 18841TIP3 OH221627 4.876 10.617 8.721 -0.1298 -0.1916 -0.1310 18841TIP3 H121628 4.856 10.629 8.628 -1.9859 -0.0206 0.2583 18841TIP3 H221629 4.972 10.612 8.724 0.0690 1.2486 -1.8884 18842TIP3 OH221630 5.000 7.736 2.354 -0.3489 0.2051 -0.0483 18842TIP3 H121631 4.932 7.797 2.383 -0.6074 -1.1599 2.4343 18842TIP3 H221632 5.055 7.788 2.296 -0.2754 2.9943 2.3093 18843TIP3 OH221633 6.079 7.693 12.981 0.1091 -0.0058 0.1123 18843TIP3 H121634 6.032 7.696 12.897 0.8933 0.8780 -0.3226 18843TIP3 H221635 6.014 7.719 13.046 -0.1024 0.8786 -0.4380 18844TIP3 OH221636 4.446 11.922 11.288 -0.6882 -0.5451 0.6968 18844TIP3 H121637 4.421 11.830 11.277 -0.1987 -0.4097 -2.0905 18844TIP3 H221638 4.364 11.970 11.279 -0.4484 -0.5136 -1.9894 18845TIP3 OH221639 6.429 4.072 1.183 -0.3862 -0.0570 0.4882 18845TIP3 H121640 6.447 4.121 1.102 1.2028 3.1168 2.5653 18845TIP3 H221641 6.511 4.027 1.202 -0.7748 -0.8410 0.3640 18846TIP3 OH221642 10.455 9.491 4.679 -0.3659 -0.4065 -0.3202 18846TIP3 H121643 10.493 9.571 4.715 -0.7607 0.5895 -1.9863 18846TIP3 H221644 10.447 9.432 4.753 0.2788 0.9703 0.8868 18847TIP3 OH221645 6.423 4.010 13.692 -0.0690 -0.0002 -0.3237 18847TIP3 H121646 6.371 4.030 13.614 -1.4445 0.1113 0.6020 18847TIP3 H221647 6.379 3.935 13.731 -1.5470 2.0570 2.2582 18848TIP3 OH221648 8.348 1.887 1.793 -0.1248 0.6040 0.5240 18848TIP3 H121649 8.396 1.811 1.761 -0.7543 0.7009 -0.7135 18848TIP3 H221650 8.413 1.938 1.842 0.5799 -0.1555 0.4022 18849TIP3 OH221651 7.310 0.473 9.904 -0.1106 0.0778 -0.0372 18849TIP3 H121652 7.260 0.392 9.912 -0.9813 0.5209 -0.8201 18849TIP3 H221653 7.346 0.471 9.816 -1.4990 1.2797 -0.6672 18850TIP3 OH221654 10.197 11.380 0.978 0.7528 -0.1161 0.4185 18850TIP3 H121655 10.244 11.315 0.925 3.4782 0.2513 2.1653 18850TIP3 H221656 10.232 11.368 1.066 -1.8075 0.9341 1.6563 18851TIP3 OH221657 0.435 11.119 11.124 -0.1903 -0.5811 0.0957 18851TIP3 H121658 0.373 11.146 11.055 0.9399 -0.0826 -0.7607 18851TIP3 H221659 0.513 11.091 11.076 1.8078 2.6094 1.1649 18852TIP3 OH221660 9.466 0.120 10.110 0.3196 -0.0676 0.0765 18852TIP3 H121661 9.387 0.134 10.161 -0.7423 0.8611 -1.7207 18852TIP3 H221662 9.500 0.207 10.093 -0.3355 -0.1867 -2.1934 18853TIP3 OH221663 9.341 0.667 12.264 0.1430 -0.0209 0.2220 18853TIP3 H121664 9.325 0.617 12.344 -0.6170 -0.9615 -0.4965 18853TIP3 H221665 9.403 0.614 12.215 -1.1877 -0.6287 -0.8506 18854TIP3 OH221666 7.834 2.237 10.764 0.3669 0.2727 -0.1953 18854TIP3 H121667 7.863 2.252 10.674 1.2200 1.2950 0.2296 18854TIP3 H221668 7.903 2.274 10.819 -0.0155 -0.5625 0.8941 18855TIP3 OH221669 7.126 5.519 12.318 0.0149 0.4445 -0.0659 18855TIP3 H121670 7.146 5.552 12.230 -0.4889 0.8958 -0.0172 18855TIP3 H221671 7.035 5.491 12.313 0.6150 -1.6495 -0.3034 18856TIP3 OH221672 0.737 8.249 14.136 -0.1802 -0.5176 0.3458 18856TIP3 H121673 0.654 8.202 14.144 0.6903 -2.0022 1.2533 18856TIP3 H221674 0.763 8.236 14.045 -2.3358 2.5890 -0.8978 18857TIP3 OH221675 8.857 1.325 12.155 0.1254 0.1765 -0.1128 18857TIP3 H121676 8.931 1.270 12.132 0.2348 0.4986 -0.5487 18857TIP3 H221677 8.793 1.310 12.085 -0.6371 -0.8509 0.7711 18858TIP3 OH221678 10.579 6.583 0.887 -0.2481 -0.2154 0.1563 18858TIP3 H121679 10.524 6.639 0.833 0.7696 0.0584 -0.6337 18858TIP3 H221680 10.602 6.637 0.963 0.0788 0.1750 -0.2125 18859TIP3 OH221681 11.389 9.198 9.211 -0.0870 -0.3374 -0.5110 18859TIP3 H121682 11.467 9.163 9.169 -0.8423 -0.5779 -1.7892 18859TIP3 H221683 11.358 9.267 9.152 0.2381 1.1347 0.9558 18860TIP3 OH221684 1.847 3.965 12.734 -0.7183 -0.6947 -0.1752 18860TIP3 H121685 1.906 3.893 12.756 1.5395 0.4990 -1.9811 18860TIP3 H221686 1.816 3.945 12.646 -1.5804 -0.3524 0.0368 18861TIP3 OH221687 10.033 5.072 3.874 -0.5930 0.6894 0.4404 18861TIP3 H121688 10.107 5.110 3.922 -0.2778 0.9542 -0.2406 18861TIP3 H221689 9.960 5.077 3.935 0.4118 -1.5440 1.9550 18862TIP3 OH221690 9.967 8.644 1.066 -0.3906 -0.1026 0.2090 18862TIP3 H121691 9.973 8.550 1.082 0.2448 -0.3164 -1.2101 18862TIP3 H221692 9.900 8.653 0.998 -0.7947 0.5196 0.6777 18863TIP3 OH221693 7.805 2.401 4.002 -0.0433 -0.0568 0.1619 18863TIP3 H121694 7.832 2.426 4.090 2.7941 -1.0005 -0.3235 18863TIP3 H221695 7.753 2.321 4.015 0.8515 -0.5317 0.9707 18864TIP3 OH221696 0.785 7.075 3.109 -0.7645 0.1710 0.1217 18864TIP3 H121697 0.826 7.139 3.050 0.3026 -0.4568 0.1667 18864TIP3 H221698 0.856 7.018 3.136 -1.1760 0.6002 2.2537 18865TIP3 OH221699 2.169 3.657 4.230 0.0363 0.3883 0.4656 18865TIP3 H121700 2.187 3.733 4.285 1.3174 0.3163 0.1572 18865TIP3 H221701 2.075 3.665 4.210 0.0713 1.6935 0.7121 18866TIP3 OH221702 9.814 12.146 5.213 0.3003 0.4202 0.3011 18866TIP3 H121703 9.850 12.231 5.188 -0.1041 0.4293 -0.2585 18866TIP3 H221704 9.766 12.116 5.136 -2.8054 1.4260 1.6478 18867TIP3 OH221705 0.315 10.934 4.989 0.2350 -0.4319 -0.0718 18867TIP3 H121706 0.268 10.919 5.070 -0.2488 0.7989 -0.1084 18867TIP3 H221707 0.384 10.996 5.012 0.9215 -1.0788 -0.3338 18868TIP3 OH221708 5.745 5.698 14.050 0.3423 0.3768 0.1596 18868TIP3 H121709 5.831 5.670 14.018 -0.5519 -3.2601 0.4767 18868TIP3 H221710 5.753 5.696 14.146 0.5976 2.6913 0.2241 18869TIP3 OH221711 9.659 11.719 3.374 -1.5090 -0.2280 0.9397 18869TIP3 H121712 9.591 11.725 3.441 -0.9689 2.6561 1.3478 18869TIP3 H221713 9.667 11.808 3.340 -0.4470 -1.2377 -1.6673 18870TIP3 OH221714 6.117 5.870 1.588 -0.4046 -0.2698 -0.0378 18870TIP3 H121715 6.168 5.796 1.621 0.9180 0.2813 -0.7662 18870TIP3 H221716 6.167 5.901 1.512 -2.7214 -0.7870 -1.8943 18871TIP3 OH221717 0.549 5.852 12.504 -0.3556 -0.0799 -0.1709 18871TIP3 H121718 0.638 5.820 12.510 -0.9611 -1.7474 0.3969 18871TIP3 H221719 0.544 5.894 12.418 1.3180 1.2568 0.3206 18872TIP3 OH221720 5.591 5.576 11.682 0.5984 -0.3861 -0.0291 18872TIP3 H121721 5.644 5.519 11.737 -0.0694 -0.6953 0.3093 18872TIP3 H221722 5.518 5.601 11.739 0.5935 0.3578 -0.3551 18873TIP3 OH221723 11.731 11.555 12.970 -0.0038 -0.4502 0.2147 18873TIP3 H121724 11.674 11.591 13.037 0.2720 -0.5234 0.4881 18873TIP3 H221725 11.678 11.487 12.928 -0.0414 -0.6629 0.6087 18874TIP3 OH221726 4.410 7.826 13.740 -0.2756 0.0380 0.1899 18874TIP3 H121727 4.430 7.835 13.833 0.4879 0.9182 -0.0389 18874TIP3 H221728 4.369 7.910 13.717 -1.2478 -0.4970 -0.0907 18875TIP3 OH221729 11.068 11.985 10.746 -0.2275 0.1170 -0.7232 18875TIP3 H121730 11.115 11.929 10.684 1.4537 -0.5193 1.0170 18875TIP3 H221731 11.050 12.065 10.697 -0.9169 -1.1598 -2.6682 18876TIP3 OH221732 7.456 1.485 3.163 -0.0302 -0.4108 -0.0583 18876TIP3 H121733 7.506 1.468 3.083 0.6305 -1.8535 0.6149 18876TIP3 H221734 7.440 1.398 3.199 1.0492 0.2531 2.1954 18877TIP3 OH221735 7.162 6.410 1.396 0.3922 -1.0044 0.2248 18877TIP3 H121736 7.255 6.431 1.388 0.3696 -0.5498 1.0444 18877TIP3 H221737 7.123 6.438 1.313 0.5524 1.1973 0.8364 18878TIP3 OH221738 11.952 11.125 1.351 0.7892 -0.2906 -0.4730 18878TIP3 H121739 11.959 11.047 1.296 0.2303 -0.7853 0.1431 18878TIP3 H221740 11.900 11.097 1.426 -0.1988 0.9151 -0.6779 18879TIP3 OH221741 0.599 12.088 2.372 0.5535 -0.0707 -0.0615 18879TIP3 H121742 0.513 12.128 2.376 1.1879 1.6020 -1.8233 18879TIP3 H221743 0.658 12.151 2.413 1.2771 -0.0630 -1.0685 18880TIP3 OH221744 7.392 4.067 11.716 -0.1586 -0.0049 -0.1750 18880TIP3 H121745 7.452 4.090 11.787 -0.0771 0.7099 -0.4664 18880TIP3 H221746 7.354 3.984 11.743 0.3888 -0.0853 0.3803 18881TIP3 OH221747 4.018 3.639 10.028 0.0662 -0.0915 0.3652 18881TIP3 H121748 3.954 3.644 10.099 -0.1702 0.7966 0.1039 18881TIP3 H221749 4.056 3.552 10.035 -1.4271 -0.7670 0.3061 18882TIP3 OH221750 6.794 0.107 10.546 0.6642 0.2357 -0.3160 18882TIP3 H121751 6.760 0.181 10.495 -0.0635 0.0577 -0.1021 18882TIP3 H221752 6.763 0.123 10.635 1.0815 0.0244 -0.1308 18883TIP3 OH221753 3.900 9.733 11.591 0.1522 0.3033 0.2450 18883TIP3 H121754 3.937 9.645 11.580 0.4677 -0.1258 3.6500 18883TIP3 H221755 3.822 9.720 11.645 0.1897 2.1074 0.7969 18884TIP3 OH221756 7.351 2.012 0.648 0.0834 -0.7467 0.7657 18884TIP3 H121757 7.377 1.982 0.561 1.4433 -0.6622 1.1179 18884TIP3 H221758 7.300 2.092 0.631 2.1036 0.4743 0.1055 18885TIP3 OH221759 5.547 1.276 5.163 -0.0141 -0.2488 -1.2666 18885TIP3 H121760 5.488 1.280 5.239 -0.8197 2.1623 -1.9303 18885TIP3 H221761 5.501 1.221 5.100 -1.0911 0.7354 -1.3689 18886TIP3 OH221762 5.213 0.848 3.909 0.1439 -0.6857 0.2962 18886TIP3 H121763 5.240 0.900 3.985 -1.0049 -2.0681 1.7027 18886TIP3 H221764 5.282 0.863 3.844 1.4711 0.0384 1.8180 18887TIP3 OH221765 3.168 10.774 1.648 0.4620 -0.2365 -0.0979 18887TIP3 H121766 3.230 10.714 1.689 -0.5803 -0.1503 1.7445 18887TIP3 H221767 3.091 10.772 1.705 -0.8787 0.3719 -1.7804 18888TIP3 OH221768 2.277 4.392 10.305 0.1061 0.2327 0.0359 18888TIP3 H121769 2.240 4.333 10.239 -0.5138 0.4157 0.2138 18888TIP3 H221770 2.234 4.368 10.386 1.7079 -0.7572 0.6240 18889TIP3 OH221771 0.555 4.778 10.172 0.2620 -0.0781 0.6757 18889TIP3 H121772 0.621 4.845 10.187 0.2687 0.3521 -1.1251 18889TIP3 H221773 0.475 4.814 10.212 0.1844 1.1853 -0.5286 18890TIP3 OH221774 3.967 8.124 11.442 0.1442 0.7932 0.3454 18890TIP3 H121775 4.001 8.050 11.492 1.2530 1.2180 0.2398 18890TIP3 H221776 3.930 8.084 11.363 1.4371 0.3877 -0.0896 18891TIP3 OH221777 10.958 2.856 13.695 0.3821 0.3619 0.6070 18891TIP3 H121778 11.049 2.879 13.711 0.5466 0.5969 -0.6084 18891TIP3 H221779 10.908 2.912 13.755 0.8456 2.8675 -1.1898 18892TIP3 OH221780 4.357 8.809 1.794 -0.7586 -0.2950 -0.3664 18892TIP3 H121781 4.432 8.791 1.851 -1.1857 -0.5186 0.1432 18892TIP3 H221782 4.324 8.722 1.770 0.0045 -0.2258 -1.7788 18893TIP3 OH221783 4.583 5.986 3.251 -0.7756 0.4071 0.4595 18893TIP3 H121784 4.618 6.053 3.192 0.8845 -1.0962 -0.3798 18893TIP3 H221785 4.658 5.961 3.305 -1.6051 -0.1145 1.4023 18894TIP3 OH221786 4.111 10.741 12.497 0.1185 -0.2026 0.4592 18894TIP3 H121787 4.075 10.692 12.423 -0.8922 -0.3783 1.0376 18894TIP3 H221788 4.205 10.730 12.490 0.0612 -0.0170 -0.9348 18895TIP3 OH221789 11.642 4.735 13.134 0.4428 -0.6790 -0.6009 18895TIP3 H121790 11.582 4.795 13.179 0.8798 -0.0076 -0.8975 18895TIP3 H221791 11.721 4.735 13.189 0.7857 -0.2583 -1.0799 18896TIP3 OH221792 4.038 3.763 1.775 -0.3866 -0.1425 -0.1284 18896TIP3 H121793 4.092 3.840 1.760 -0.9156 0.1739 -0.4369 18896TIP3 H221794 4.057 3.705 1.701 -0.0678 -0.2687 0.0486 18897TIP3 OH221795 3.350 9.193 9.996 -0.0068 0.4656 -0.2159 18897TIP3 H121796 3.311 9.279 10.014 0.1004 0.1192 1.8839 18897TIP3 H221797 3.429 9.213 9.946 -0.0701 1.5823 0.0917 18898TIP3 OH221798 3.545 3.059 12.697 -0.4744 0.0193 -0.3596 18898TIP3 H121799 3.627 3.095 12.661 -0.5066 -0.2468 -0.6992 18898TIP3 H221800 3.480 3.128 12.682 -0.0129 0.8611 1.2461 18899TIP3 OH221801 6.349 4.699 0.868 -0.3029 0.0478 0.2669 18899TIP3 H121802 6.303 4.616 0.886 0.8884 -0.2542 2.1125 18899TIP3 H221803 6.290 4.767 0.900 -1.5472 0.0289 -1.7737 18900TIP3 OH221804 0.715 8.682 10.110 0.4784 0.3149 0.1683 18900TIP3 H121805 0.754 8.698 10.196 0.8230 0.2713 0.0203 18900TIP3 H221806 0.621 8.687 10.125 0.5504 2.0343 0.2202 18901TIP3 OH221807 11.526 1.274 11.051 0.4560 0.2075 0.1907 18901TIP3 H121808 11.596 1.225 11.095 1.2036 0.8333 -0.2645 18901TIP3 H221809 11.493 1.333 11.118 1.1306 0.6822 0.1162 18902TIP3 OH221810 2.749 9.935 13.098 -0.0147 0.0814 0.3398 18902TIP3 H121811 2.806 9.909 13.026 1.7868 -0.3873 1.8488 18902TIP3 H221812 2.705 9.854 13.123 -0.7207 0.2656 -0.2700 18903TIP3 OH221813 8.946 7.061 9.205 -0.3459 0.2075 0.0309 18903TIP3 H121814 8.992 7.141 9.179 2.2392 -1.7808 -2.0923 18903TIP3 H221815 9.015 6.999 9.226 -2.1768 -2.0978 -0.3338 18904TIP3 OH221816 11.138 6.855 5.168 0.5226 -0.5179 -0.5411 18904TIP3 H121817 11.214 6.897 5.127 0.1174 2.0458 1.0716 18904TIP3 H221818 11.064 6.911 5.144 -0.0184 -0.0724 1.8653 18905TIP3 OH221819 5.995 1.549 10.052 0.4333 -0.1936 0.1320 18905TIP3 H121820 6.036 1.514 9.972 -0.4487 0.0255 -0.4299 18905TIP3 H221821 5.960 1.472 10.097 -1.0280 -0.1396 -0.8327 18906TIP3 OH221822 7.852 6.667 11.030 -0.4014 0.2500 -0.2259 18906TIP3 H121823 7.805 6.683 11.112 -0.9233 0.0299 -0.4760 18906TIP3 H221824 7.944 6.681 11.052 -0.6364 1.3068 0.1233 18907TIP3 OH221825 3.773 1.206 2.257 -0.5012 0.5060 0.0890 18907TIP3 H121826 3.796 1.242 2.171 -0.0782 -1.4951 -0.6832 18907TIP3 H221827 3.680 1.185 2.251 -0.8618 1.8250 0.6998 18908TIP3 OH221828 0.211 1.118 13.528 0.3534 -0.2607 0.3352 18908TIP3 H121829 0.189 1.094 13.618 -0.5565 -1.4143 -0.1648 18908TIP3 H221830 0.163 1.055 13.474 -1.6045 2.2662 -1.0812 18909TIP3 OH221831 11.423 7.731 13.777 0.0351 0.4178 -0.7001 18909TIP3 H121832 11.346 7.785 13.797 -0.5841 -0.8294 0.5129 18909TIP3 H221833 11.498 7.784 13.805 -0.6692 -0.2903 3.1811 18910TIP3 OH221834 1.877 8.249 1.429 -0.0025 0.4549 -0.0734 18910TIP3 H121835 1.875 8.214 1.340 -1.5888 1.0247 -0.2930 18910TIP3 H221836 1.872 8.344 1.419 -1.6513 0.4810 0.6072 18911TIP3 OH221837 5.616 5.088 0.005 -0.0028 0.2915 0.3187 18911TIP3 H121838 5.556 5.015 0.019 0.5195 -0.2999 -0.4541 18911TIP3 H221839 5.697 5.061 0.048 0.1384 0.5010 0.1868 18912TIP3 OH221840 8.232 9.039 4.239 -0.3582 -0.2901 -0.3858 18912TIP3 H121841 8.186 9.109 4.192 -0.4624 -0.2394 -0.2059 18912TIP3 H221842 8.253 9.077 4.324 -0.8017 -0.6181 -0.1261 18913TIP3 OH221843 9.329 0.136 9.294 -0.6433 0.9033 -0.1065 18913TIP3 H121844 9.336 0.166 9.385 3.1347 -0.5318 0.2488 18913TIP3 H221845 9.306 0.044 9.301 -0.2408 0.7619 -0.5621 18914TIP3 OH221846 5.856 2.872 10.744 -0.2430 0.1630 -0.1889 18914TIP3 H121847 5.773 2.872 10.792 0.7830 -0.8397 1.6931 18914TIP3 H221848 5.921 2.895 10.810 1.1618 -0.6371 -1.2558 18915TIP3 OH221849 1.687 9.771 1.479 -0.3960 -0.0942 0.6169 18915TIP3 H121850 1.702 9.679 1.456 0.0658 0.0536 0.3103 18915TIP3 H221851 1.636 9.806 1.406 0.0563 0.0785 0.3850 18916TIP3 OH221852 4.983 12.006 1.012 -0.3395 -0.5408 0.1176 18916TIP3 H121853 4.909 11.946 1.000 0.5492 -2.0666 1.7173 18916TIP3 H221854 4.991 12.014 1.107 2.1338 -1.2231 0.0231 18917TIP3 OH221855 12.103 2.956 3.657 -0.0097 0.1212 -0.2379 18917TIP3 H121856 12.123 2.873 3.615 -0.1837 0.6886 -1.4931 18917TIP3 H221857 12.007 2.959 3.661 -0.0836 0.9726 -1.7679 18918TIP3 OH221858 11.202 0.713 3.008 -0.0846 0.0895 -0.2572 18918TIP3 H121859 11.267 0.776 3.040 0.1088 1.5891 -3.1888 18918TIP3 H221860 11.252 0.633 2.994 0.7787 0.7076 -0.8371 18919TIP3 OH221861 8.267 0.780 2.327 -0.0496 0.8067 -0.2289 18919TIP3 H121862 8.208 0.708 2.349 0.7156 0.6333 1.3763 18919TIP3 H221863 8.354 0.741 2.330 0.3715 1.7704 0.6397 18920TIP3 OH221864 6.221 9.076 13.733 0.4578 0.1114 -0.8098 18920TIP3 H121865 6.222 9.086 13.638 0.3559 -1.7982 -1.0527 18920TIP3 H221866 6.151 9.135 13.763 -0.3942 -0.2294 -2.0500 18921TIP3 OH221867 4.468 6.011 12.345 -0.3087 0.2614 0.1841 18921TIP3 H121868 4.527 5.986 12.274 -0.7688 0.9206 -0.4474 18921TIP3 H221869 4.383 5.972 12.321 -0.2974 -0.1128 0.7390 18922TIP3 OH221870 9.221 2.558 2.150 -0.5621 0.9300 0.6126 18922TIP3 H121871 9.299 2.609 2.127 -0.3747 0.6488 0.6186 18922TIP3 H221872 9.232 2.536 2.242 0.7355 -1.4568 -0.0155 18923TIP3 OH221873 4.284 10.426 5.596 -0.3483 -0.5118 -0.0949 18923TIP3 H121874 4.333 10.504 5.570 -0.5913 0.3950 1.9839 18923TIP3 H221875 4.314 10.358 5.536 0.0916 1.0856 -1.7736 18924TIP3 OH221876 11.989 2.135 13.929 0.0052 -0.5351 -0.0163 18924TIP3 H121877 12.044 2.214 13.928 2.1229 -1.9120 -1.1229 18924TIP3 H221878 12.013 2.089 13.848 -0.8450 -2.5118 0.7909 18925TIP3 OH221879 10.541 5.142 11.046 -0.2700 0.4913 0.3754 18925TIP3 H121880 10.601 5.201 11.092 -0.5612 0.0660 1.3253 18925TIP3 H221881 10.588 5.118 10.967 0.3442 1.0559 0.5550 18926TIP3 OH221882 4.091 0.478 11.551 0.2606 -0.5287 -0.5654 18926TIP3 H121883 4.072 0.544 11.485 1.4291 -0.3352 -0.7402 18926TIP3 H221884 4.166 0.430 11.516 1.2021 -0.1291 0.7991 18927TIP3 OH221885 7.108 0.835 4.773 0.4554 -0.3197 0.5807 18927TIP3 H121886 7.101 0.823 4.678 -0.9076 0.4928 0.5582 18927TIP3 H221887 7.163 0.913 4.782 0.3406 -0.2226 0.4513 18928TIP3 OH221888 5.337 6.961 9.735 -0.5319 0.0681 0.1432 18928TIP3 H121889 5.360 6.929 9.822 2.8366 -0.5609 -0.8220 18928TIP3 H221890 5.292 6.887 9.693 2.0686 -1.4833 -0.1363 18929TIP3 OH221891 5.776 11.320 10.874 -0.3139 -0.6032 -0.1624 18929TIP3 H121892 5.783 11.318 10.970 1.5514 -0.9504 -0.2792 18929TIP3 H221893 5.731 11.239 10.851 1.4493 -1.7731 0.3022 18930TIP3 OH221894 7.925 3.213 13.905 0.1198 0.0373 -0.1479 18930TIP3 H121895 7.978 3.140 13.935 1.0541 0.8764 0.2886 18930TIP3 H221896 7.958 3.233 13.817 -0.9320 -0.8034 -0.7606 18931TIP3 OH221897 7.701 3.339 0.449 -0.3269 -0.0281 -0.0445 18931TIP3 H121898 7.720 3.412 0.392 0.0001 -1.2811 -1.6147 18931TIP3 H221899 7.607 3.322 0.438 -0.5546 0.5660 0.8567 18932TIP3 OH221900 10.567 10.550 12.970 0.4371 -0.2435 -0.3942 18932TIP3 H121901 10.486 10.535 12.922 0.6642 0.0061 -0.8750 18932TIP3 H221902 10.632 10.566 12.901 1.1846 -1.7863 -0.0672 18933TIP3 OH221903 8.116 0.063 4.740 -0.0330 -0.1250 0.0509 18933TIP3 H121904 8.112 0.125 4.813 -0.7308 -0.3360 0.1951 18933TIP3 H221905 8.208 0.066 4.712 0.0903 0.4745 0.4848 18934TIP3 OH221906 1.983 9.560 9.660 -0.0149 0.0194 -0.0889 18934TIP3 H121907 1.936 9.641 9.637 1.6261 0.4907 -2.1853 18934TIP3 H221908 2.021 9.578 9.746 -2.3233 0.1931 0.9532 18935TIP3 OH221909 5.107 9.472 11.816 0.0782 0.8101 0.5866 18935TIP3 H121910 5.200 9.477 11.838 0.3139 -0.9363 0.1317 18935TIP3 H221911 5.068 9.422 11.888 -0.2539 0.3454 0.0909 18936TIP3 OH221912 7.395 0.505 1.514 -0.2673 -0.2210 -0.3601 18936TIP3 H121913 7.387 0.410 1.505 -1.1768 -0.4434 1.9205 18936TIP3 H221914 7.433 0.518 1.601 -0.1306 1.5135 -0.6290 18937TIP3 OH221915 1.008 1.649 0.128 0.0664 0.0568 0.6793 18937TIP3 H121916 1.086 1.594 0.136 -0.4730 -1.2282 -1.9476 18937TIP3 H221917 1.016 1.689 0.042 -2.1920 -0.1169 0.3465 18938TIP3 OH221918 10.093 8.487 2.857 0.8580 -0.0759 0.1144 18938TIP3 H121919 10.007 8.489 2.815 0.7656 -2.5452 0.0347 18938TIP3 H221920 10.105 8.575 2.892 -1.3192 0.5664 -0.6007 18939TIP3 OH221921 4.777 5.219 11.955 -0.3755 0.0915 -0.0616 18939TIP3 H121922 4.703 5.181 12.002 -0.7718 0.1603 -0.6194 18939TIP3 H221923 4.822 5.272 12.021 -0.2227 -0.7743 0.5371 18940TIP3 OH221924 5.324 11.128 9.355 -0.6154 -0.1605 -0.2119 18940TIP3 H121925 5.305 11.219 9.381 -0.4647 0.0160 -0.7051 18940TIP3 H221926 5.293 11.075 9.428 -1.5574 0.2324 -0.3147 18941TIP3 OH221927 6.073 7.668 10.576 -0.1860 0.1826 0.5792 18941TIP3 H121928 6.093 7.705 10.662 -1.1685 2.1182 0.0189 18941TIP3 H221929 6.035 7.740 10.526 1.9823 -0.3323 -2.1160 18942TIP3 OH221930 1.292 6.542 13.490 0.7294 -0.4420 -0.0345 18942TIP3 H121931 1.224 6.605 13.464 0.5641 -0.6191 -0.0325 18942TIP3 H221932 1.374 6.584 13.464 0.7533 0.5623 1.5144 18943TIP3 OH221933 3.029 9.694 0.310 0.3262 0.9877 -0.7896 18943TIP3 H121934 3.027 9.605 0.274 1.0683 0.4058 0.5289 18943TIP3 H221935 2.980 9.746 0.247 -1.5318 -0.6483 -0.7972 18944TIP3 OH221936 10.658 10.683 1.773 -0.3890 0.5559 0.4213 18944TIP3 H121937 10.643 10.589 1.760 -4.0336 1.2410 -1.8163 18944TIP3 H221938 10.697 10.712 1.690 -0.4459 1.2364 0.6291 18945TIP3 OH221939 0.144 8.075 11.743 -0.3662 -0.0088 0.1069 18945TIP3 H121940 0.180 8.092 11.656 -3.9137 1.3544 -1.2496 18945TIP3 H221941 0.136 8.162 11.783 -0.3029 -0.4774 1.1946 18946TIP3 OH221942 11.370 4.195 3.559 -0.1906 0.0695 -0.1261 18946TIP3 H121943 11.424 4.230 3.488 1.1275 0.1200 0.8524 18946TIP3 H221944 11.381 4.257 3.631 1.2403 -1.6547 1.2476 18947TIP3 OH221945 9.877 10.410 2.112 0.0492 0.3705 -0.0968 18947TIP3 H121946 9.792 10.367 2.106 0.5837 -0.9541 1.2552 18947TIP3 H221947 9.858 10.503 2.103 -1.3181 0.0002 -1.5682 18948TIP3 OH221948 6.058 3.130 3.752 0.4125 0.2372 0.0916 18948TIP3 H121949 5.996 3.187 3.708 0.3341 -0.4456 -0.7099 18948TIP3 H221950 6.131 3.187 3.776 -0.9942 1.3128 2.1268 18949TIP3 OH221951 11.922 5.588 3.507 -0.4908 0.2111 -0.2520 18949TIP3 H121952 12.010 5.591 3.470 -0.4518 -1.3336 -0.3802 18949TIP3 H221953 11.902 5.678 3.532 0.0874 1.0753 -2.6517 18950TIP3 OH221954 10.964 9.089 1.625 0.2759 -0.6023 0.4191 18950TIP3 H121955 11.032 9.059 1.565 0.0579 -0.3807 0.0595 18950TIP3 H221956 11.012 9.112 1.705 0.5175 -1.2751 0.4760 18951TIP3 OH221957 4.225 8.168 0.294 0.7973 0.5419 0.1147 18951TIP3 H121958 4.159 8.102 0.274 0.0994 0.9824 0.8801 18951TIP3 H221959 4.307 8.132 0.260 0.3308 -0.4465 0.0051 18952TIP3 OH221960 3.124 8.156 8.723 -0.3102 0.3557 0.0427 18952TIP3 H121961 3.212 8.155 8.761 -0.4971 2.3154 0.6473 18952TIP3 H221962 3.076 8.089 8.771 0.6171 -0.1272 0.3139 18953TIP3 OH221963 0.007 3.540 11.478 0.2231 0.3279 -0.4822 18953TIP3 H121964 0.005 3.445 11.482 0.7669 0.2758 -1.2557 18953TIP3 H221965 0.078 3.561 11.416 2.3901 1.3115 2.1552 18954TIP3 OH221966 0.855 4.189 13.427 0.0011 -1.0065 0.1342 18954TIP3 H121967 0.950 4.184 13.438 0.0970 -0.1162 -0.2211 18954TIP3 H221968 0.820 4.129 13.493 0.8371 -2.3301 -0.5957 18955TIP3 OH221969 6.684 10.411 11.300 0.1109 -0.3302 0.2899 18955TIP3 H121970 6.687 10.408 11.396 -1.4787 -1.5046 0.3383 18955TIP3 H221971 6.664 10.321 11.274 0.5591 -0.0401 -1.1680 18956TIP3 OH221972 12.244 5.825 4.878 0.5953 0.0477 0.5194 18956TIP3 H121973 0.045 5.793 4.943 -1.2198 -1.4553 1.6381 18956TIP3 H221974 12.257 5.767 4.803 0.0148 -0.8064 1.0623 18957TIP3 OH221975 10.426 6.641 11.183 0.5690 -0.1173 0.0076 18957TIP3 H121976 10.457 6.592 11.107 -1.3394 -1.5846 0.0796 18957TIP3 H221977 10.374 6.713 11.146 -0.0461 -0.6116 -0.1150 18958TIP3 OH221978 11.331 3.755 13.253 -0.8583 0.4187 -0.3655 18958TIP3 H121979 11.413 3.803 13.262 -0.3074 -0.6242 0.4513 18958TIP3 H221980 11.320 3.710 13.337 -1.9531 0.0630 -0.6801 18959TIP3 OH221981 9.256 5.430 12.442 0.5707 -0.1385 0.0117 18959TIP3 H121982 9.347 5.407 12.426 0.3566 -0.1942 -1.2723 18959TIP3 H221983 9.260 5.505 12.500 1.3708 -1.3126 1.5397 18960TIP3 OH221984 0.547 0.270 2.615 0.3770 0.3606 -0.1174 18960TIP3 H121985 0.514 0.359 2.607 0.5888 0.5704 1.1168 18960TIP3 H221986 0.625 0.279 2.670 -0.1583 -0.6976 0.8575 18961TIP3 OH221987 1.828 2.729 2.089 0.4923 -0.7340 -0.1318 18961TIP3 H121988 1.817 2.777 2.007 0.3685 -0.6141 -0.0453 18961TIP3 H221989 1.742 2.689 2.104 -0.0961 0.8431 0.9604 18962TIP3 OH221990 1.599 7.684 10.044 0.8707 0.1399 -0.2988 18962TIP3 H121991 1.518 7.639 10.067 0.8358 0.9601 1.3353 18962TIP3 H221992 1.578 7.731 9.963 -0.5682 0.9813 0.5204 18963TIP3 OH221993 3.078 0.471 3.597 0.0737 -0.2125 -0.2372 18963TIP3 H121994 3.013 0.517 3.651 -2.2180 -3.2992 -0.1299 18963TIP3 H221995 3.058 0.498 3.507 0.2876 0.6891 -0.0323 18964TIP3 OH221996 5.858 1.348 14.090 0.1542 -0.2466 0.2993 18964TIP3 H121997 5.816 1.262 14.094 1.0620 -0.7143 0.0923 18964TIP3 H221998 5.927 1.344 14.157 -0.5781 0.7745 1.1551 18965TIP3 OH221999 7.518 3.606 13.521 0.0868 -0.0969 -0.5237 18965TIP3 H122000 7.494 3.618 13.613 0.6616 -0.9808 -0.2402 18965TIP3 H222001 7.579 3.677 13.502 0.5037 -0.3107 -0.0113 18966TIP3 OH222002 4.638 9.924 2.855 0.3437 -0.7007 0.8560 18966TIP3 H122003 4.653 9.950 2.764 -0.3357 -1.3731 0.5389 18966TIP3 H222004 4.709 9.965 2.904 1.2160 -1.0232 -0.1020 18967TIP3 OH222005 0.095 9.738 13.723 0.0912 0.1636 -0.9175 18967TIP3 H122006 0.187 9.710 13.723 0.3326 0.9331 -1.1182 18967TIP3 H222007 0.046 9.659 13.702 0.6084 -0.5618 0.4374 18968TIP3 OH222008 5.634 0.848 2.199 0.5350 0.0654 -0.4178 18968TIP3 H122009 5.609 0.829 2.290 0.6195 -2.2492 -0.8223 18968TIP3 H222010 5.728 0.863 2.203 0.5591 -0.1467 -0.1245 18969TIP3 OH222011 0.518 5.826 10.871 -0.3687 -0.2033 -0.4904 18969TIP3 H122012 0.556 5.763 10.810 0.7619 0.5373 -0.6010 18969TIP3 H222013 0.594 5.873 10.906 -1.1716 1.0195 -0.3392 18970TIP3 OH222014 3.557 5.406 10.256 -0.6410 -0.9699 0.6778 18970TIP3 H122015 3.601 5.321 10.255 0.3312 -0.4811 -0.8434 18970TIP3 H222016 3.627 5.470 10.245 -1.4979 -0.0218 0.5448 18971TIP3 OH222017 6.609 5.842 0.709 -0.1424 -0.6407 0.3223 18971TIP3 H122018 6.657 5.780 0.654 1.6149 -1.0577 2.2187 18971TIP3 H222019 6.662 5.849 0.789 -1.3709 1.7395 1.0043 18972TIP3 OH222020 10.290 6.498 2.915 -0.0934 0.7314 -0.3430 18972TIP3 H122021 10.248 6.472 2.834 1.2708 -4.0161 0.1639 18972TIP3 H222022 10.384 6.484 2.899 0.6751 3.8247 0.8143 18973TIP3 OH222023 2.116 2.916 4.948 0.0727 -0.1045 -0.0116 18973TIP3 H122024 2.058 2.945 5.018 -0.9352 2.3855 -1.7376 18973TIP3 H222025 2.108 2.821 4.948 -0.3057 -0.1540 2.8472 18974TIP3 OH222026 1.925 2.798 14.168 -0.0275 0.1967 0.1716 18974TIP3 H122027 1.915 2.786 0.029 1.7247 0.0372 0.3850 18974TIP3 H222028 2.005 2.750 14.146 0.0825 0.9570 -1.2440 18975TIP3 OH222029 8.167 2.485 1.064 0.3424 -0.1159 -0.2380 18975TIP3 H122030 8.206 2.416 1.010 -0.2112 -0.0453 -0.7320 18975TIP3 H222031 8.141 2.553 1.001 0.5593 0.3904 0.2093 18976TIP3 OH222032 1.827 2.869 5.062 -0.0226 -0.6951 0.3463 18976TIP3 H122033 1.744 2.851 5.106 -1.0268 -0.6964 -1.4781 18976TIP3 H222034 1.845 2.961 5.081 -0.0439 -0.8804 1.3406 18977TIP3 OH222035 1.838 3.211 0.675 -0.0011 0.0191 0.1232 18977TIP3 H122036 1.774 3.276 0.646 -1.6612 -1.6873 -0.2724 18977TIP3 H222037 1.824 3.204 0.769 -0.5943 -0.5125 0.0042 18978TIP3 OH222038 4.489 8.156 2.983 -0.8010 0.4559 -0.0463 18978TIP3 H122039 4.473 8.197 2.898 0.9366 0.7621 -0.2642 18978TIP3 H222040 4.553 8.212 3.026 -0.5306 -0.4985 0.8467 18979TIP3 OH222041 10.940 8.916 3.860 -0.5949 -0.0611 0.0971 18979TIP3 H122042 10.856 8.940 3.902 -0.4750 -1.9077 1.5154 18979TIP3 H222043 10.982 9.000 3.842 -2.7259 0.9244 -0.6492 18980TIP3 OH222044 6.127 9.994 2.371 -0.3697 -0.0171 0.5599 18980TIP3 H122045 6.040 9.977 2.408 -1.0202 0.7763 -0.5341 18980TIP3 H222046 6.187 9.949 2.430 -1.6861 -2.6922 0.0062 18981TIP3 OH222047 10.933 9.152 2.489 -0.0358 -0.7108 0.0657 18981TIP3 H122048 10.913 9.208 2.415 0.0470 -1.5064 -0.5708 18981TIP3 H222049 11.017 9.185 2.523 -0.2059 -0.1857 -0.0316 18982TIP3 OH222050 10.877 7.802 1.587 0.2484 -0.0587 -0.5203 18982TIP3 H122051 10.868 7.894 1.611 1.1972 -0.4183 1.4024 18982TIP3 H222052 10.913 7.803 1.498 3.2487 1.5193 0.5730 18983TIP3 OH222053 3.972 8.277 5.311 0.2049 0.4023 0.7409 18983TIP3 H122054 3.960 8.200 5.256 -0.8070 1.1874 -0.1757 18983TIP3 H222055 4.054 8.316 5.280 1.7487 -1.2613 2.4555 18984TIP3 OH222056 10.317 11.854 9.706 -0.0710 0.5559 -0.0329 18984TIP3 H122057 10.410 11.832 9.700 -0.0957 0.5749 -0.5261 18984TIP3 H222058 10.273 11.790 9.651 -0.1345 1.8835 -1.5896 18985TIP3 OH222059 9.889 11.264 2.825 0.0212 -0.1108 -0.2956 18985TIP3 H122060 9.855 11.178 2.852 1.0194 -0.0588 1.2370 18985TIP3 H222061 9.811 11.320 2.823 -0.3065 -0.4467 1.3082 18986TIP3 OH222062 2.529 7.959 2.950 -0.1505 0.2980 0.0232 18986TIP3 H122063 2.569 7.982 3.034 1.4736 3.0103 -1.3437 18986TIP3 H222064 2.559 7.870 2.932 1.4833 0.5627 1.2171 18987TIP3 OH222065 1.340 11.948 1.808 -0.2188 -0.5267 -0.2078 18987TIP3 H122066 1.320 12.015 1.743 0.1055 -0.4944 -0.2795 18987TIP3 H222067 1.331 11.865 1.762 -2.1333 -0.6252 0.2783 18988TIP3 OH222068 6.333 2.372 13.958 0.1921 -0.2782 0.6282 18988TIP3 H122069 6.262 2.313 13.934 -0.8593 1.8465 -2.0069 18988TIP3 H222070 6.396 2.364 13.886 -0.2050 2.0859 -0.0501 18989TIP3 OH222071 0.487 2.857 10.488 -0.0585 -0.5998 -0.3166 18989TIP3 H122072 0.560 2.804 10.456 0.7556 -0.9604 1.9472 18989TIP3 H222073 0.426 2.862 10.414 1.0784 -2.4178 -1.4425 18990TIP3 OH222074 7.215 10.216 10.473 0.2183 0.1822 -0.9558 18990TIP3 H122075 7.310 10.213 10.461 0.2577 -0.9863 -0.5000 18990TIP3 H222076 7.195 10.309 10.482 1.4704 0.3852 0.0350 18991TIP3 OH222077 8.524 1.391 10.029 0.0387 -0.2969 0.2793 18991TIP3 H122078 8.468 1.369 10.103 -2.6600 0.3414 -1.4405 18991TIP3 H222079 8.546 1.306 9.990 -1.5961 -0.4808 -0.2833 18992TIP3 OH222080 12.201 6.659 3.858 0.0238 -0.5188 -0.1799 18992TIP3 H122081 0.001 6.585 3.850 1.2509 0.5333 -0.8256 18992TIP3 H222082 12.254 6.736 3.840 -0.8113 0.7175 2.2048 18993TIP3 OH222083 9.146 1.692 5.349 -0.9981 0.1352 0.3092 18993TIP3 H122084 9.138 1.618 5.409 0.2227 0.9738 1.5806 18993TIP3 H222085 9.240 1.699 5.331 -1.0399 1.5100 0.4500 18994TIP3 OH222086 1.458 10.396 2.241 -0.8805 -0.3599 -0.0780 18994TIP3 H122087 1.381 10.424 2.193 -2.6140 -1.5567 1.8393 18994TIP3 H222088 1.507 10.477 2.257 -1.3700 0.3269 -1.8709 18995TIP3 OH222089 8.311 1.859 11.153 -0.3023 0.2313 0.5156 18995TIP3 H122090 8.220 1.856 11.183 -0.2428 0.3430 0.7115 18995TIP3 H222091 8.358 1.800 11.212 -0.3714 -0.3732 -0.0309 18996TIP3 OH222092 7.876 11.988 13.963 -0.8529 0.1848 0.3361 18996TIP3 H122093 7.920 11.974 14.047 0.5890 1.1866 -0.2089 18996TIP3 H222094 7.923 12.061 13.924 -0.2597 -1.4290 -2.1852 18997TIP3 OH222095 3.416 12.258 1.591 0.1786 -0.5519 -0.4482 18997TIP3 H122096 3.334 12.210 1.599 -0.0608 -0.0975 -0.1377 18997TIP3 H222097 3.451 12.232 1.506 -0.4776 -0.4599 -0.7527 18998TIP3 OH222098 8.705 11.704 12.820 0.1254 -0.4104 -0.0321 18998TIP3 H122099 8.691 11.776 12.881 1.6224 -0.4349 0.3892 18998TIP3 H222100 8.761 11.740 12.751 -1.0375 -0.5548 -1.0845 18999TIP3 OH222101 0.508 2.758 5.867 -0.0479 -0.3805 0.0262 18999TIP3 H122102 0.554 2.677 5.889 -1.5361 -1.2822 0.0109 18999TIP3 H222103 0.425 2.728 5.828 -2.1111 1.0444 2.9406 19000TIP3 OH222104 11.969 7.064 13.518 0.1215 0.6076 -0.1103 19000TIP3 H122105 12.039 7.125 13.499 0.1424 0.1497 -1.6263 19000TIP3 H222106 11.888 7.115 13.508 0.0987 0.2104 -2.2726 19001TIP3 OH222107 8.775 11.650 5.354 -0.2821 0.3927 0.6657 19001TIP3 H122108 8.742 11.613 5.436 0.5050 -0.4391 0.6314 19001TIP3 H222109 8.834 11.720 5.382 -0.2563 0.3166 0.8073 19002TIP3 OH222110 9.524 11.031 1.336 -0.2241 -0.5210 -0.1072 19002TIP3 H122111 9.612 11.011 1.303 0.7265 1.4704 0.9900 19002TIP3 H222112 9.516 10.979 1.415 0.5366 0.2362 0.4936 19003TIP3 OH222113 10.384 7.248 0.948 0.3535 -0.1287 -0.0538 19003TIP3 H122114 10.339 7.227 0.866 1.4924 -0.0564 -0.7082 19003TIP3 H222115 10.316 7.290 1.001 -0.9936 -2.1099 -0.0857 19004TIP3 OH222116 11.526 5.203 5.445 0.2826 -0.3793 -0.3338 19004TIP3 H122117 11.578 5.174 5.520 0.2927 0.1800 -0.1186 19004TIP3 H222118 11.498 5.292 5.468 -0.1492 -0.3959 -0.7673 19005TIP3 OH222119 0.042 8.507 10.564 0.7891 0.0302 0.0013 19005TIP3 H122120 0.017 8.532 10.653 -1.7551 0.1360 -0.6642 19005TIP3 H222121 12.260 8.423 10.550 -0.0228 0.6772 -1.5826 19006TIP3 OH222122 1.302 3.569 4.579 0.1350 -0.5065 -0.4439 19006TIP3 H122123 1.262 3.649 4.545 -1.9989 -1.2750 0.1336 19006TIP3 H222124 1.302 3.509 4.504 -1.5644 -1.1163 0.0098 19007TIP3 OH222125 2.981 4.364 13.663 -0.3711 -0.7911 0.2128 19007TIP3 H122126 3.066 4.355 13.707 0.1805 1.1966 -0.3525 19007TIP3 H222127 3.001 4.413 13.583 -2.2216 0.8567 0.6789 19008TIP3 OH222128 10.016 10.516 12.459 -0.4460 0.3195 0.4297 19008TIP3 H122129 9.989 10.444 12.402 -1.3470 0.6607 0.4062 19008TIP3 H222130 9.973 10.593 12.423 0.7015 0.9317 0.3115 19009TIP3 OH222131 6.641 4.631 3.961 -0.1002 0.4483 -0.1509 19009TIP3 H122132 6.653 4.577 4.039 0.0728 -0.3703 -0.7191 19009TIP3 H222133 6.667 4.573 3.888 -0.1591 1.2218 -0.8011 19010TIP3 OH222134 6.711 3.517 3.342 -0.0136 -0.2724 -0.4222 19010TIP3 H122135 6.621 3.551 3.342 -0.0104 -0.2305 -1.3184 19010TIP3 H222136 6.760 3.580 3.289 0.8952 0.5548 1.3160 19011TIP3 OH222137 11.816 0.497 13.045 -0.7042 -0.6585 0.4506 19011TIP3 H122138 11.841 0.406 13.057 0.1563 -0.3321 1.2824 19011TIP3 H222139 11.869 0.527 12.971 -0.5538 -0.6708 0.5539 19012TIP3 OH222140 6.102 8.940 0.371 -0.0537 0.0115 0.0469 19012TIP3 H122141 6.010 8.920 0.349 0.1030 0.8343 -1.4725 19012TIP3 H222142 6.123 9.016 0.318 1.5298 -0.1716 0.3788 19013TIP3 OH222143 9.357 9.579 9.987 0.4642 0.1353 0.0158 19013TIP3 H122144 9.357 9.496 10.035 1.8533 -0.0934 -0.3147 19013TIP3 H222145 9.368 9.646 10.054 -0.9212 0.0834 0.3097 19014TIP3 OH222146 10.731 10.977 4.629 0.5939 -0.3864 0.8914 19014TIP3 H122147 10.816 11.009 4.598 -0.4071 0.4948 -1.1333 19014TIP3 H222148 10.732 10.883 4.611 1.0781 -0.3507 0.7125 19015TIP3 OH222149 8.846 2.356 13.622 -0.2766 0.0872 0.7351 19015TIP3 H122150 8.831 2.327 13.531 -0.6065 0.2872 0.7236 19015TIP3 H222151 8.823 2.280 13.675 1.2240 -0.5005 0.6008 19016TIP3 OH222152 3.281 1.414 4.972 0.2060 0.1348 0.3931 19016TIP3 H122153 3.311 1.467 4.899 -2.6817 1.2964 -0.0645 19016TIP3 H222154 3.186 1.410 4.963 -0.0525 -1.8834 2.6357 19017TIP3 OH222155 2.166 3.961 9.826 -0.0484 0.4891 -0.5308 19017TIP3 H122156 2.093 3.916 9.868 -0.4697 2.6639 1.2483 19017TIP3 H222157 2.232 3.892 9.813 -1.1621 -0.9030 0.7710 19018TIP3 OH222158 6.320 10.812 1.250 -0.8417 0.5326 0.9797 19018TIP3 H122159 6.331 10.757 1.327 0.3253 0.1434 0.5679 19018TIP3 H222160 6.409 10.825 1.217 -1.1695 1.9582 0.5676 19019TIP3 OH222161 3.759 10.706 11.982 -0.3579 -0.3599 0.5160 19019TIP3 H122162 3.675 10.661 11.974 -0.0981 -1.0462 1.4472 19019TIP3 H222163 3.768 10.723 12.076 -0.2613 1.2975 0.2338 19020TIP3 OH222164 9.431 9.310 2.529 -0.3445 0.2370 0.1306 19020TIP3 H122165 9.462 9.400 2.527 1.3210 -0.2921 -0.7303 19020TIP3 H222166 9.501 9.262 2.575 -0.2495 -0.8887 -1.1110 19021TIP3 OH222167 3.287 9.617 10.189 0.2182 0.0853 0.1343 19021TIP3 H122168 3.264 9.634 10.281 1.6684 0.9367 0.3754 19021TIP3 H222169 3.231 9.543 10.164 0.5216 -0.8621 2.0408 19022TIP3 OH222170 0.971 2.442 1.157 -0.2914 -0.3342 -0.1200 19022TIP3 H122171 0.988 2.374 1.222 -1.0552 -0.0537 0.3938 19022TIP3 H222172 0.910 2.502 1.200 1.1945 1.2898 -0.1590 19023TIP3 OH222173 2.654 4.417 2.317 0.3488 -0.1488 -0.0708 19023TIP3 H122174 2.589 4.352 2.291 1.1578 -0.3180 -1.7423 19023TIP3 H222175 2.699 4.440 2.236 2.0813 0.3022 0.9848 19024TIP3 OH222176 9.210 3.604 3.865 0.5546 -0.1002 -0.1769 19024TIP3 H122177 9.138 3.665 3.871 0.7640 0.1892 -0.5241 19024TIP3 H222178 9.173 3.528 3.820 0.9739 0.8902 -2.3170 19025TIP3 OH222179 0.111 11.223 2.047 -0.0078 0.3618 -0.5525 19025TIP3 H122180 0.190 11.265 2.016 0.3495 0.9298 1.0178 19025TIP3 H222181 0.085 11.164 1.977 2.6228 -0.9207 -0.5446 19026TIP3 OH222182 11.266 6.648 2.131 -0.2551 0.8745 -0.0391 19026TIP3 H122183 11.255 6.553 2.139 1.1865 0.6608 -0.3513 19026TIP3 H222184 11.348 6.659 2.084 -1.1310 2.2814 -1.3191 19027TIP3 OH222185 9.590 8.620 8.455 0.2347 0.1099 0.1585 19027TIP3 H122186 9.628 8.542 8.496 -4.4067 -2.2700 0.7190 19027TIP3 H222187 9.549 8.587 8.375 -1.3921 2.0665 0.0922 19028TIP3 OH222188 10.160 0.910 3.211 -0.0237 0.4087 0.0318 19028TIP3 H122189 10.186 0.958 3.132 1.0276 0.5372 0.4327 19028TIP3 H222190 10.139 0.823 3.180 -0.6043 0.7415 -0.5257 19029TIP3 OH222191 11.008 4.249 8.966 0.3202 -0.6550 0.2394 19029TIP3 H122192 11.023 4.238 8.872 -1.7792 -0.4721 -0.1752 19029TIP3 H222193 10.994 4.160 8.999 -0.1247 -0.6219 0.1430 19030TIP3 OH222194 11.755 2.195 13.060 0.4516 0.4719 -0.5717 19030TIP3 H122195 11.788 2.200 12.971 -1.6638 -1.1620 -1.5407 19030TIP3 H222196 11.796 2.269 13.105 2.0761 0.9617 -2.6966 19031TIP3 OH222197 11.470 11.234 3.340 0.1110 0.0360 -0.2252 19031TIP3 H122198 11.379 11.204 3.336 0.1660 -0.0085 -1.2096 19031TIP3 H222199 11.466 11.316 3.389 -0.0427 -1.5151 2.6358 19032TIP3 OH222200 1.412 1.410 11.831 -0.4421 0.2510 -0.6097 19032TIP3 H122201 1.408 1.400 11.927 0.4796 -0.8850 -0.6634 19032TIP3 H222202 1.341 1.470 11.810 -1.4755 -0.4737 0.6691 19033TIP3 OH222203 5.843 4.296 2.557 -0.0221 0.1035 -0.1511 19033TIP3 H122204 5.752 4.279 2.582 0.4615 -0.7384 1.0976 19033TIP3 H222205 5.871 4.368 2.614 -0.2597 1.2579 -1.4176 19034TIP3 OH222206 3.197 8.419 10.523 -0.4863 0.5516 -0.2564 19034TIP3 H122207 3.272 8.419 10.463 -0.1243 -1.3738 0.1226 19034TIP3 H222208 3.141 8.348 10.492 -0.5203 -0.1792 1.3588 19035TIP3 OH222209 4.165 8.331 11.842 -0.2895 0.1532 -0.3391 19035TIP3 H122210 4.071 8.339 11.861 -0.5420 -0.9266 -1.0618 19035TIP3 H222211 4.183 8.400 11.779 -0.4745 0.6932 0.1850 19036TIP3 OH222212 9.021 5.613 9.936 -0.1501 -0.0644 -0.3407 19036TIP3 H122213 8.981 5.527 9.925 3.0266 -1.6771 -0.4000 19036TIP3 H222214 9.056 5.612 10.025 -1.3637 1.8430 0.2237 19037TIP3 OH222215 0.760 10.988 3.448 0.1849 -0.0462 0.0197 19037TIP3 H122216 0.820 10.948 3.386 1.1784 0.9520 0.3024 19037TIP3 H222217 0.753 11.079 3.419 0.5954 0.4149 1.2991 19038TIP3 OH222218 10.287 6.829 12.035 -0.1258 -1.0942 0.0949 19038TIP3 H122219 10.348 6.902 12.046 -1.2653 0.0790 -0.9083 19038TIP3 H222220 10.258 6.836 11.944 -2.3085 -1.1148 0.7315 19039TIP3 OH222221 4.877 9.574 1.903 -0.5711 -0.1568 0.0667 19039TIP3 H122222 4.863 9.597 1.811 0.1257 -0.7787 -0.1986 19039TIP3 H222223 4.804 9.516 1.925 -0.7063 -0.0550 -0.1095 19040TIP3 OH222224 3.398 3.568 1.531 -0.5498 0.4603 0.4817 19040TIP3 H122225 3.467 3.506 1.511 0.0117 1.1716 0.1665 19040TIP3 H222226 3.437 3.654 1.514 -0.9464 0.9725 1.9491 19041TIP3 OH222227 1.815 3.560 9.019 0.1759 0.3207 -0.1982 19041TIP3 H122228 1.894 3.555 8.964 1.4258 2.6513 1.2364 19041TIP3 H222229 1.842 3.522 9.103 -1.2160 -1.6546 -0.5720 19042TIP3 OH222230 8.426 9.945 1.898 0.0245 0.2436 -0.0600 19042TIP3 H122231 8.507 9.993 1.914 0.2183 -0.2871 0.5999 19042TIP3 H222232 8.372 9.963 1.975 -0.5161 0.6597 -0.5362 19043TIP3 OH222233 6.867 1.835 12.858 -0.2895 -0.4362 0.6589 19043TIP3 H122234 6.900 1.864 12.943 2.5299 -1.2433 -0.0487 19043TIP3 H222235 6.828 1.750 12.875 -0.6261 -0.1576 1.2970 19044TIP3 OH222236 5.917 10.950 11.184 -0.1760 0.6572 -0.0735 19044TIP3 H122237 5.946 11.035 11.152 -0.6550 0.6071 -0.6561 19044TIP3 H222238 5.874 10.909 11.109 0.2697 -0.2042 0.1295 19045TIP3 OH222239 0.444 7.895 5.201 -0.4261 0.0517 -0.0385 19045TIP3 H122240 0.537 7.874 5.201 -0.8359 -2.1422 -2.2640 19045TIP3 H222241 0.434 7.959 5.272 2.6312 -0.1237 0.6740 19046TIP3 OH222242 4.311 11.438 11.224 -0.2917 0.1656 -0.7133 19046TIP3 H122243 4.361 11.482 11.156 -0.0009 -0.3863 -0.8648 19046TIP3 H222244 4.321 11.494 11.301 0.0595 0.3724 -0.9065 19047TIP3 OH222245 11.758 4.040 8.564 0.0311 0.2494 -0.3653 19047TIP3 H122246 11.826 4.103 8.542 0.0815 0.2627 -0.1722 19047TIP3 H222247 11.684 4.093 8.594 -0.1010 0.2407 -0.6604 19048TIP3 OH222248 11.297 1.649 9.561 0.0472 0.2296 0.3366 19048TIP3 H122249 11.311 1.599 9.642 1.5294 -0.1498 -0.1145 19048TIP3 H222250 11.210 1.687 9.571 0.3137 0.4600 2.2543 19049TIP3 OH222251 11.692 2.794 12.938 -0.2000 0.4533 0.1584 19049TIP3 H122252 11.751 2.784 12.863 -0.7368 -0.2506 -0.1780 19049TIP3 H222253 11.619 2.846 12.904 -0.5431 -0.0406 0.1258 19050TIP3 OH222254 1.515 10.261 1.703 0.3126 0.2944 0.1280 19050TIP3 H122255 1.446 10.312 1.746 0.9091 0.3078 1.0809 19050TIP3 H222256 1.587 10.323 1.691 0.3618 0.1420 -0.3906 19051TIP3 OH222257 10.783 7.453 13.382 0.4242 -1.0591 0.2351 19051TIP3 H122258 10.853 7.423 13.441 2.3476 0.4659 -1.1260 19051TIP3 H222259 10.793 7.398 13.304 -0.1822 -1.1099 0.1940 19052TIP3 OH222260 2.431 2.112 11.957 0.3428 0.4950 -0.6737 19052TIP3 H122261 2.408 2.155 11.875 -3.0785 0.0097 -0.1200 19052TIP3 H222262 2.352 2.064 11.981 2.0217 -1.2582 1.7532 19053TIP3 OH222263 3.129 2.792 3.708 -0.2964 -0.2228 -0.1895 19053TIP3 H122264 3.066 2.817 3.776 -1.1014 1.4273 -1.4530 19053TIP3 H222265 3.215 2.810 3.748 -0.6716 -0.7517 0.9110 19054TIP3 OH222266 1.144 0.184 1.757 -0.2154 0.3831 0.2054 19054TIP3 H122267 1.142 0.275 1.727 1.1319 -0.5749 -3.1653 19054TIP3 H222268 1.227 0.177 1.804 -0.1553 0.7830 0.1633 19055TIP3 OH222269 10.171 11.025 2.997 0.2383 0.0257 0.2675 19055TIP3 H122270 10.267 11.026 2.996 0.2829 0.4489 1.8476 19055TIP3 H222271 10.147 11.116 3.017 -0.4615 -0.2630 0.7699 19056TIP3 OH222272 5.481 2.335 1.347 0.1998 0.0683 -0.5218 19056TIP3 H122273 5.459 2.428 1.352 -0.3952 0.2046 -3.6168 19056TIP3 H222274 5.398 2.290 1.362 0.1163 0.1234 -0.8104 19057TIP3 OH222275 6.763 6.041 11.792 0.2281 -0.1647 0.6322 19057TIP3 H122276 6.814 6.001 11.862 2.1004 0.5885 -0.2027 19057TIP3 H222277 6.765 5.977 11.721 2.2605 0.8494 -0.3006 19058TIP3 OH222278 2.896 7.861 14.063 0.1115 0.0359 0.1631 19058TIP3 H122279 2.910 7.861 13.968 2.5301 -0.2966 0.4557 19058TIP3 H222280 2.937 7.942 14.094 1.6680 -1.0689 1.1494 19059TIP3 OH222281 7.252 1.169 12.485 0.8090 -0.8247 -0.0291 19059TIP3 H122282 7.335 1.185 12.530 1.1649 0.2576 -1.0309 19059TIP3 H222283 7.200 1.119 12.548 1.2696 0.6972 1.6465 19060TIP3 OH222284 10.573 4.758 1.205 0.1051 -0.4743 -0.1269 19060TIP3 H122285 10.482 4.736 1.227 0.3944 -1.1377 0.4575 19060TIP3 H222286 10.598 4.824 1.269 -0.2431 0.3794 -0.8539 19061TIP3 OH222287 6.942 11.186 3.751 0.0799 0.1959 0.0717 19061TIP3 H122288 6.970 11.232 3.830 0.7119 0.7048 -0.4364 19061TIP3 H222289 6.952 11.093 3.774 0.5638 0.3418 0.4890 19062TIP3 OH222290 6.175 8.346 4.405 -0.5651 -0.2962 0.1011 19062TIP3 H122291 6.226 8.405 4.349 1.1938 -0.8783 1.0073 19062TIP3 H222292 6.160 8.269 4.351 -0.6870 -0.0243 -0.2553 19063TIP3 OH222293 0.984 6.903 12.481 -0.2531 -0.0499 -0.1244 19063TIP3 H122294 0.981 6.859 12.396 1.6156 0.5020 -0.5201 19063TIP3 H222295 0.925 6.978 12.471 0.1115 0.1228 -1.0076 19064TIP3 OH222296 3.252 6.829 0.980 -0.1326 -0.2888 -0.0364 19064TIP3 H122297 3.227 6.921 0.987 0.1807 -0.1811 -0.3511 19064TIP3 H222298 3.328 6.829 0.923 -0.1187 -0.7426 -0.0174 19065TIP3 OH222299 2.314 11.947 0.372 0.0705 -0.4074 0.1885 19065TIP3 H122300 2.390 12.004 0.362 0.2799 -0.5751 0.7703 19065TIP3 H222301 2.282 11.933 0.283 0.7980 -0.4402 -0.0705 19066TIP3 OH222302 10.117 5.513 12.697 -0.0742 -0.3883 0.5238 19066TIP3 H122303 10.087 5.588 12.748 -0.5010 -0.1928 -0.0071 19066TIP3 H222304 10.183 5.471 12.753 -0.4018 -0.0786 1.1575 19067TIP3 OH222305 6.333 11.821 11.034 0.6792 -0.1145 -0.3242 19067TIP3 H122306 6.368 11.762 11.101 0.7609 -0.0919 -0.3474 19067TIP3 H222307 6.247 11.784 11.013 0.9992 -0.5986 -0.8087 19068TIP3 OH222308 5.107 6.028 10.113 -0.1359 -0.0186 0.4661 19068TIP3 H122309 5.095 6.003 10.204 -0.8709 -0.7209 0.1877 19068TIP3 H222310 5.096 6.123 10.112 0.3757 0.0576 1.1720 19069TIP3 OH222311 11.978 10.657 3.409 0.1737 -0.1399 0.3181 19069TIP3 H122312 11.975 10.744 3.371 1.9044 0.0310 0.5261 19069TIP3 H222313 11.906 10.657 3.473 0.2430 1.1683 0.4154 19070TIP3 OH222314 0.475 4.982 0.071 -0.0163 -0.0026 0.0364 19070TIP3 H122315 0.406 4.929 0.112 -0.4890 1.2057 0.8652 19070TIP3 H222316 0.427 5.046 0.018 0.4672 0.7094 0.4448 19071TIP3 OH222317 3.146 1.278 11.150 -0.2624 -0.7506 0.2434 19071TIP3 H122318 3.225 1.239 11.114 0.3320 0.0831 0.6233 19071TIP3 H222319 3.090 1.294 11.073 0.7231 0.4079 -0.2563 19072TIP3 OH222320 2.007 1.944 4.197 -0.0339 -0.8919 0.5035 19072TIP3 H122321 1.986 1.855 4.170 -0.2172 -1.2409 1.7240 19072TIP3 H222322 1.939 1.967 4.260 -0.0391 0.1500 0.1394 19073TIP3 OH222323 10.776 1.582 9.287 -0.1834 -0.3134 -0.1978 19073TIP3 H122324 10.788 1.535 9.204 0.8067 0.4026 -0.4767 19073TIP3 H222325 10.699 1.637 9.272 0.3730 0.3011 -0.8885 19074TIP3 OH222326 2.903 8.377 10.715 -0.0862 -0.6481 0.2187 19074TIP3 H122327 2.915 8.435 10.639 -0.3995 0.2592 0.8364 19074TIP3 H222328 2.821 8.407 10.754 -0.2613 -1.5414 0.5396 19075TIP3 OH222329 3.935 3.488 10.290 -0.9700 0.0221 -0.2265 19075TIP3 H122330 3.972 3.441 10.364 -2.8389 -0.9226 0.1803 19075TIP3 H222331 3.847 3.452 10.280 -0.7859 0.0626 -2.9531 19076TIP3 OH222332 6.706 10.305 4.837 0.8001 -0.3537 0.5227 19076TIP3 H122333 6.684 10.344 4.922 -0.9384 -0.0707 -0.0246 19076TIP3 H222334 6.777 10.359 4.803 0.5584 0.3891 1.1683 19077TIP3 OH222335 12.090 11.364 2.013 0.4314 0.6320 0.0598 19077TIP3 H122336 12.065 11.454 2.036 -1.5356 0.5532 -1.4586 19077TIP3 H222337 12.109 11.368 1.919 2.9322 -0.0710 0.4889 19078TIP3 OH222338 9.909 1.059 3.269 -0.8961 -0.2171 -0.5801 19078TIP3 H122339 9.898 1.121 3.197 0.2859 0.0065 -0.5885 19078TIP3 H222340 9.974 0.997 3.238 1.3486 1.1522 1.0424 19079TIP3 OH222341 11.266 5.580 5.680 0.0381 -0.5709 0.3728 19079TIP3 H122342 11.200 5.514 5.659 -1.8894 1.0794 0.8865 19079TIP3 H222343 11.221 5.663 5.665 2.4372 0.6536 -0.4710 19080TIP3 OH222344 10.357 6.759 3.517 0.3469 0.6127 0.2395 19080TIP3 H122345 10.426 6.699 3.489 0.8940 1.2904 0.1120 19080TIP3 H222346 10.392 6.846 3.499 -0.0810 1.0007 1.2194 19081TIP3 OH222347 2.015 9.159 13.940 0.5230 0.1131 -0.3522 19081TIP3 H122348 2.084 9.125 13.883 0.2156 -2.1267 0.4958 19081TIP3 H222349 2.061 9.191 14.018 0.7672 0.9480 -0.8343 19082TIP3 OH222350 0.544 6.742 10.058 0.1360 0.5011 0.7458 19082TIP3 H122351 0.477 6.797 10.100 -0.1269 0.1173 0.8362 19082TIP3 H222352 0.556 6.669 10.119 0.0296 0.1369 0.3359 19083TIP3 OH222353 1.919 8.740 2.542 0.4253 0.2147 0.1166 19083TIP3 H122354 1.989 8.683 2.511 -0.0200 -0.3690 0.1726 19083TIP3 H222355 1.877 8.691 2.612 -1.1663 -0.2161 -1.0844 19084TIP3 OH222356 1.622 4.125 2.171 0.0162 0.1665 -0.1337 19084TIP3 H122357 1.606 4.046 2.223 -0.2010 0.4075 0.1666 19084TIP3 H222358 1.543 4.177 2.182 0.2149 0.4880 -0.2216 19085TIP3 OH222359 11.522 6.255 9.425 -0.6775 0.3946 0.1366 19085TIP3 H122360 11.603 6.293 9.391 -1.1796 0.3547 -1.1665 19085TIP3 H222361 11.495 6.192 9.357 -1.5588 0.0769 0.7593 19086TIP3 OH222362 3.114 4.861 0.327 0.0794 0.0419 -0.0254 19086TIP3 H122363 3.024 4.870 0.294 -0.1340 -1.7992 -0.0264 19086TIP3 H222364 3.166 4.838 0.250 0.7977 2.1558 -0.2333 19087TIP3 OH222365 2.764 5.893 12.181 -0.5314 0.1457 -0.9273 19087TIP3 H122366 2.752 5.967 12.241 0.4301 0.9898 -1.7395 19087TIP3 H222367 2.748 5.816 12.235 -2.4001 0.9515 -0.2651 19088TIP3 OH222368 4.708 3.989 13.573 -0.5378 0.1353 -0.2035 19088TIP3 H122369 4.681 3.897 13.569 -0.7316 0.0245 2.3070 19088TIP3 H222370 4.630 4.038 13.549 -0.4573 -0.3130 -1.4759 19089TIP3 OH222371 1.952 3.610 4.065 -0.0742 -0.3846 -0.0249 19089TIP3 H122372 2.016 3.583 3.999 -1.9583 -1.1482 -1.6560 19089TIP3 H222373 1.874 3.632 4.014 -1.2545 0.0723 1.9039 19090TIP3 OH222374 4.469 4.334 0.253 -0.3869 -0.0605 -0.3923 19090TIP3 H122375 4.487 4.427 0.264 -1.4177 0.0120 0.9392 19090TIP3 H222376 4.530 4.306 0.185 0.7027 1.3469 -0.0492 19091TIP3 OH222377 6.820 0.272 4.252 -0.0821 -0.3809 0.6761 19091TIP3 H122378 6.912 0.290 4.271 -0.1592 0.6901 0.1337 19091TIP3 H222379 6.820 0.188 4.207 0.5972 -0.5348 0.9603 19092TIP3 OH222380 3.670 0.353 12.380 0.4975 1.2479 0.4968 19092TIP3 H122381 3.618 0.432 12.398 1.4204 2.0928 -0.4005 19092TIP3 H222382 3.714 0.334 12.462 -1.3570 0.3678 1.3608 19093TIP3 OH222383 3.713 2.287 0.831 0.6369 -0.2134 -0.3459 19093TIP3 H122384 3.748 2.248 0.751 -0.2866 -0.6075 -0.5712 19093TIP3 H222385 3.730 2.221 0.898 -0.4807 -0.8057 -0.6322 19094TIP3 OH222386 9.307 10.816 0.872 -0.4000 -0.0571 0.1341 19094TIP3 H122387 9.371 10.821 0.801 -0.1538 -2.3473 0.1120 19094TIP3 H222388 9.222 10.815 0.828 -0.2218 -3.1969 -0.4127 19095TIP3 OH222389 10.007 10.243 1.155 -0.1148 -0.2303 -0.2314 19095TIP3 H122390 9.991 10.150 1.171 -1.0662 0.1786 1.4187 19095TIP3 H222391 9.921 10.281 1.142 0.1542 0.6019 0.2737 19096TIP3 OH222392 7.936 11.096 3.045 0.3680 -0.4819 -0.0786 19096TIP3 H122393 8.012 11.153 3.057 -0.3826 0.2270 1.6905 19096TIP3 H222394 7.956 11.018 3.097 -0.0372 -0.3691 0.2508 19097TIP3 OH222395 3.667 2.626 1.448 -0.4997 0.2262 -0.4743 19097TIP3 H122396 3.733 2.683 1.488 0.0213 -0.5773 -0.1468 19097TIP3 H222397 3.705 2.601 1.364 0.5948 -1.8649 0.5600 19098TIP3 OH222398 3.391 10.441 12.831 0.0765 -0.0424 -0.0956 19098TIP3 H122399 3.329 10.488 12.775 1.1001 -0.4294 -1.5850 19098TIP3 H222400 3.393 10.492 12.912 -1.3967 0.5460 -0.3936 19099TIP3 OH222401 10.896 6.536 9.995 0.0740 -0.6894 0.3462 19099TIP3 H122402 10.814 6.579 9.968 -0.9672 -1.7653 1.6910 19099TIP3 H222403 10.891 6.449 9.955 0.6040 -0.7404 0.3892 19100TIP3 OH222404 1.158 7.188 1.418 0.6804 -0.5124 -0.5083 19100TIP3 H122405 1.115 7.121 1.365 -0.7187 0.0853 -0.1631 19100TIP3 H222406 1.158 7.266 1.363 -1.5269 0.3444 0.6139 19101TIP3 OH222407 10.278 8.877 11.369 -0.3472 -0.2811 -0.2273 19101TIP3 H122408 10.318 8.919 11.446 -2.2611 -0.2582 0.8101 19101TIP3 H222409 10.310 8.786 11.373 0.4720 0.0017 -0.0756 19102TIP3 OH222410 4.759 8.764 12.776 -0.0990 -0.2452 0.6688 19102TIP3 H122411 4.841 8.716 12.765 -0.6938 -1.0677 -0.3788 19102TIP3 H222412 4.729 8.740 12.864 0.9912 0.4362 1.2491 19103TIP3 OH222413 2.499 11.692 3.736 -0.0169 0.1479 0.3535 19103TIP3 H122414 2.593 11.708 3.746 0.4038 -1.9584 0.2061 19103TIP3 H222415 2.470 11.660 3.821 -0.3414 -0.3469 0.0654 19104TIP3 OH222416 11.328 9.152 3.740 -0.3647 0.2728 0.0368 19104TIP3 H122417 11.365 9.086 3.799 0.7981 2.0814 1.4264 19104TIP3 H222418 11.239 9.165 3.772 -0.5771 -0.5182 -0.1943 19105TIP3 OH222419 5.106 11.098 3.492 0.2244 -0.4791 -0.4348 19105TIP3 H122420 5.014 11.100 3.517 0.2669 -0.1470 -0.2981 19105TIP3 H222421 5.119 11.010 3.457 -0.1271 -0.5522 -0.3904 19106TIP3 OH222422 6.243 3.987 2.821 -0.0424 0.3098 0.1099 19106TIP3 H122423 6.281 3.974 2.908 -0.8085 -1.3888 0.2311 19106TIP3 H222424 6.284 4.068 2.789 2.4738 -0.5582 0.8505 19107TIP3 OH222425 8.974 10.114 9.476 -0.1222 -0.2161 -0.2262 19107TIP3 H122426 9.055 10.104 9.525 -0.1760 -1.1390 -0.3024 19107TIP3 H222427 8.919 10.040 9.505 -0.3978 -0.4123 -1.1926 19108TIP3 OH222428 6.791 4.017 12.620 0.3957 -0.2614 -0.5343 19108TIP3 H122429 6.698 3.994 12.612 0.4782 -0.7219 -0.1516 19108TIP3 H222430 6.808 4.020 12.714 0.6467 0.3359 -0.5925 19109TIP3 OH222431 10.004 10.331 2.360 0.1857 0.0241 -0.7372 19109TIP3 H122432 9.948 10.259 2.389 2.3675 -2.0049 -1.2714 19109TIP3 H222433 9.980 10.344 2.268 -0.9877 0.8478 -0.3575 19110TIP3 OH222434 9.618 7.912 13.771 -0.2751 0.0840 0.0510 19110TIP3 H122435 9.565 7.949 13.699 1.8020 1.4085 -0.9033 19110TIP3 H222436 9.702 7.894 13.731 0.5538 -0.3536 1.9046 19111TIP3 OH222437 6.048 2.789 1.103 -0.1939 0.6693 0.7217 19111TIP3 H122438 6.012 2.761 1.019 0.1481 -1.3375 1.1748 19111TIP3 H222439 6.008 2.874 1.120 0.3824 1.5563 -1.8580 19112TIP3 OH222440 9.994 12.091 3.944 0.4573 -0.1202 0.5178 19112TIP3 H122441 10.023 12.127 3.860 1.1729 -1.4272 0.1906 19112TIP3 H222442 10.066 12.112 4.004 0.9446 -1.0761 0.2933 19113TIP3 OH222443 1.888 9.516 2.422 -0.4930 -0.1602 -0.3957 19113TIP3 H122444 1.827 9.581 2.385 0.1114 0.5821 -0.1221 19113TIP3 H222445 1.936 9.565 2.489 1.2770 -0.3668 -1.4528 19114TIP3 OH222446 4.180 8.733 12.875 0.0413 0.5084 -0.2741 19114TIP3 H122447 4.242 8.733 12.949 0.4456 -0.4518 -0.5859 19114TIP3 H222448 4.096 8.712 12.915 0.3436 -0.5063 -0.1197 19115TIP3 OH222449 4.503 9.917 14.092 0.8193 -0.5763 0.6622 19115TIP3 H122450 4.426 9.861 14.089 -0.4681 1.1044 1.0337 19115TIP3 H222451 4.480 9.987 14.154 1.7320 1.2420 -0.9288 19116TIP3 OH222452 3.300 11.728 10.947 -0.3528 -0.4670 0.2683 19116TIP3 H122453 3.208 11.751 10.934 -1.0377 -1.3506 2.9726 19116TIP3 H222454 3.299 11.635 10.969 1.2988 -0.6861 -0.4114 19117TIP3 OH222455 9.786 7.612 4.965 -0.1787 0.0570 -0.5800 19117TIP3 H122456 9.874 7.597 4.928 -0.3187 -0.3959 -0.7341 19117TIP3 H222457 9.793 7.698 5.007 1.2955 -1.2961 2.2189 19118TIP3 OH222458 11.865 4.956 11.578 -0.0317 0.3664 -0.3581 19118TIP3 H122459 11.789 5.013 11.582 0.1487 0.5630 0.4115 19118TIP3 H222460 11.833 4.871 11.609 -0.0268 0.3461 -0.4077 19119TIP3 OH222461 2.483 0.389 10.095 -0.4350 -0.5256 0.3503 19119TIP3 H122462 2.505 0.460 10.035 0.6677 -1.8957 -0.9494 19119TIP3 H222463 2.493 0.427 10.182 1.0899 0.6576 -0.2949 19120TIP3 OH222464 5.023 8.659 0.621 0.1764 -0.0875 0.1052 19120TIP3 H122465 5.109 8.621 0.637 -0.7066 -1.9658 0.6279 19120TIP3 H222466 4.967 8.619 0.687 -0.9723 1.6871 0.2712 19121TIP3 OH222467 3.836 3.029 12.614 -0.2562 -0.7285 -0.2003 19121TIP3 H122468 3.879 3.034 12.699 2.2445 -0.1074 -1.3892 19121TIP3 H222469 3.818 2.936 12.601 -1.2407 -0.7687 1.2091 19122TIP3 OH222470 1.848 9.595 10.659 0.5842 0.3978 0.0545 19122TIP3 H122471 1.856 9.687 10.637 1.3061 0.2780 -0.1905 19122TIP3 H222472 1.864 9.591 10.754 2.3802 0.3086 -0.2286 19123TIP3 OH222473 1.893 1.055 0.824 0.0835 0.0808 -0.2967 19123TIP3 H122474 1.908 1.132 0.880 -0.3618 1.0779 -1.4965 19123TIP3 H222475 1.801 1.061 0.799 0.0261 -0.8988 -0.3427 19124TIP3 OH222476 2.272 1.514 11.196 -0.7768 0.0814 -0.1373 19124TIP3 H122477 2.329 1.490 11.122 1.3804 -1.2171 1.7920 19124TIP3 H222478 2.217 1.437 11.209 0.2639 -0.5425 0.7970 19125TIP3 OH222479 6.307 3.463 13.719 0.1382 -0.0643 -0.4976 19125TIP3 H122480 6.265 3.540 13.680 0.2861 0.3011 0.0442 19125TIP3 H222481 6.234 3.408 13.749 -0.1397 1.9620 3.2327 19126TIP3 OH222482 9.206 9.228 11.953 -0.1297 0.3665 0.3414 19126TIP3 H122483 9.196 9.157 11.890 -1.1117 0.7947 -0.0090 19126TIP3 H222484 9.164 9.196 12.032 -1.0498 0.7411 0.0199 19127TIP3 OH222485 2.689 8.483 11.850 -0.4119 0.1414 -0.4082 19127TIP3 H122486 2.740 8.559 11.878 -0.1976 -0.2879 0.4058 19127TIP3 H222487 2.614 8.482 11.909 -0.7156 0.0529 -0.7932 19128TIP3 OH222488 0.740 9.523 3.343 -0.1931 0.2668 0.3718 19128TIP3 H122489 0.695 9.604 3.367 1.6676 2.0144 -1.6208 19128TIP3 H222490 0.692 9.491 3.266 0.5192 0.8375 -0.3193 19129TIP3 OH222491 10.159 7.929 3.944 -0.2980 0.9938 0.3899 19129TIP3 H122492 10.146 7.834 3.936 -2.2615 1.1562 0.9585 19129TIP3 H222493 10.254 7.941 3.937 0.2341 -1.2305 2.4455 19130TIP3 OH222494 1.430 4.313 14.143 0.4578 -0.0167 -0.0771 19130TIP3 H122495 1.368 4.315 14.071 -0.1610 0.1055 0.4528 19130TIP3 H222496 1.431 4.221 14.172 -0.6510 0.2630 0.9086 19131TIP3 OH222497 5.862 7.871 1.496 0.4980 0.4401 -0.5960 19131TIP3 H122498 5.826 7.919 1.422 -2.5094 -1.0711 -0.2583 19131TIP3 H222499 5.905 7.794 1.457 0.5447 0.5870 -0.8352 19132TIP3 OH222500 2.049 8.869 0.397 -0.4425 0.2638 0.0105 19132TIP3 H122501 2.062 8.848 0.305 1.2347 1.0656 0.0267 19132TIP3 H222502 2.123 8.829 0.442 -1.2214 -0.0873 1.0311 19133TIP3 OH222503 1.932 8.133 2.745 0.5102 -0.1031 0.0964 19133TIP3 H122504 1.873 8.132 2.670 2.4480 0.9987 -1.5343 19133TIP3 H222505 1.983 8.053 2.736 3.0246 1.5540 -1.8165 19134TIP3 OH222506 0.365 8.032 10.266 -0.1587 0.3368 0.3740 19134TIP3 H122507 0.392 7.954 10.314 -0.0664 -0.1960 -0.5152 19134TIP3 H222508 0.274 8.016 10.241 -0.2192 0.6220 0.4075 19135TIP3 OH222509 6.327 1.297 9.848 -0.4411 0.0846 -0.1345 19135TIP3 H122510 6.325 1.361 9.920 -1.2294 0.7044 -0.6803 19135TIP3 H222511 6.401 1.241 9.868 0.0509 0.9472 0.5662 19136TIP3 OH222512 9.216 7.708 4.703 -0.0488 0.3131 -0.3562 19136TIP3 H122513 9.281 7.755 4.651 -0.4579 0.8110 -0.4256 19136TIP3 H222514 9.211 7.621 4.663 0.6290 0.2476 -0.3008 19137TIP3 OH222515 1.321 3.583 9.439 0.0243 -0.6972 -0.5069 19137TIP3 H122516 1.311 3.492 9.466 -0.6649 -0.4657 0.0391 19137TIP3 H222517 1.290 3.634 9.514 0.9873 -0.0000 -0.5569 19138TIP3 OH222518 0.530 4.225 10.581 0.5556 0.3497 0.7298 19138TIP3 H122519 0.590 4.160 10.619 -0.8123 -0.4134 1.6874 19138TIP3 H222520 0.570 4.309 10.601 1.2219 -0.1305 1.4870 19139TIP3 OH222521 3.315 5.964 0.840 -0.4042 0.1845 -0.1986 19139TIP3 H122522 3.279 5.892 0.892 -0.4960 0.7099 0.4687 19139TIP3 H222523 3.260 5.967 0.762 -0.8004 -0.0567 0.0715 19140TIP3 OH222524 11.543 5.130 1.509 0.3650 0.3901 0.9191 19140TIP3 H122525 11.630 5.149 1.542 0.3575 1.6714 0.2305 19140TIP3 H222526 11.529 5.192 1.438 -0.5680 -0.7208 0.0865 19141TIP3 OH222527 5.521 5.102 12.041 -0.1641 0.2252 -0.2266 19141TIP3 H122528 5.564 5.066 11.964 -0.1199 -0.1090 -0.0464 19141TIP3 H222529 5.511 5.028 12.101 0.1770 0.5575 0.2582 19142TIP3 OH222530 5.555 10.967 13.013 0.6114 -0.7916 0.5366 19142TIP3 H122531 5.566 10.987 13.106 0.7483 1.1261 0.1333 19142TIP3 H222532 5.462 10.944 13.005 0.0613 1.1506 0.8227 19143TIP3 OH222533 7.467 5.607 12.598 0.2751 0.1652 -0.1008 19143TIP3 H122534 7.484 5.599 12.691 -0.2146 -1.7387 -0.1208 19143TIP3 H222535 7.436 5.696 12.586 -1.1715 -0.0131 1.8195 19144TIP3 OH222536 12.022 5.811 12.798 -0.2682 0.1366 -0.2408 19144TIP3 H122537 12.057 5.878 12.739 -1.1490 0.0158 -0.9365 19144TIP3 H222538 12.098 5.760 12.824 0.3460 1.0927 -0.1018 19145TIP3 OH222539 3.764 7.646 1.039 -0.0378 -0.3636 -0.0564 19145TIP3 H122540 3.847 7.617 1.077 -1.0937 -1.4517 1.5050 19145TIP3 H222541 3.721 7.566 1.011 -0.1834 0.2679 -1.7647 19146TIP3 OH222542 10.105 1.042 0.759 -0.0167 -0.1166 -0.1698 19146TIP3 H122543 10.194 1.051 0.727 1.4905 0.4846 3.5989 19146TIP3 H222544 10.072 1.132 0.766 0.0688 -0.1460 0.7688 19147TIP3 OH222545 5.942 2.514 2.633 0.4692 -0.0641 0.1983 19147TIP3 H122546 5.920 2.577 2.702 2.8776 -0.1731 1.1502 19147TIP3 H222547 6.013 2.556 2.585 0.7189 -1.2019 -0.4491 19148TIP3 OH222548 2.974 1.163 9.882 -0.1403 0.0225 0.1679 19148TIP3 H122549 3.016 1.186 9.799 1.0583 -0.3175 0.6454 19148TIP3 H222550 2.904 1.103 9.858 -1.1903 1.5673 -0.7712 19149TIP3 OH222551 0.153 10.358 5.137 -0.0175 -0.4686 0.1743 19149TIP3 H122552 0.172 10.389 5.226 2.6148 -0.4739 -0.2859 19149TIP3 H222553 0.236 10.370 5.091 -1.3319 -0.4141 -2.3169 19150TIP3 OH222554 4.223 5.975 0.089 -0.1323 -0.0601 0.8510 19150TIP3 H122555 4.215 5.900 0.030 0.8093 0.4527 0.0393 19150TIP3 H222556 4.264 5.940 0.168 0.8023 -0.3084 0.2687 19151TIP3 OH222557 4.808 8.681 1.643 -0.4377 -0.6220 0.5765 19151TIP3 H122558 4.894 8.639 1.648 -0.8217 -1.4014 0.8097 19151TIP3 H222559 4.818 8.749 1.576 0.2563 -0.9639 0.3260 19152TIP3 OH222560 9.781 9.216 0.695 -0.3893 0.2002 0.3747 19152TIP3 H122561 9.747 9.305 0.692 0.4086 0.5164 0.3823 19152TIP3 H222562 9.705 9.161 0.714 -1.4653 0.5474 -2.4035 19153TIP3 OH222563 10.976 3.756 3.508 -0.0544 0.0386 0.4695 19153TIP3 H122564 10.952 3.821 3.574 0.5397 -0.6530 1.4058 19153TIP3 H222565 10.916 3.772 3.435 0.4485 1.9802 0.4311 19154TIP3 OH222566 4.036 10.353 2.259 0.3122 -0.5395 0.1306 19154TIP3 H122567 4.113 10.297 2.262 0.3178 -0.4957 1.2460 19154TIP3 H222568 4.000 10.340 2.171 2.1768 0.2738 -0.8030 19155TIP3 OH222569 0.115 9.899 3.034 0.4770 -0.5961 0.2288 19155TIP3 H122570 0.082 9.964 2.973 -0.5914 -1.2805 0.0615 19155TIP3 H222571 0.207 9.923 3.047 0.3234 0.4336 -0.4763 19156TIP3 OH222572 10.461 10.435 5.072 0.1690 -0.1915 0.2075 19156TIP3 H122573 10.409 10.480 5.140 -1.2205 -0.1431 -0.8429 19156TIP3 H222574 10.436 10.343 5.081 1.7268 -0.5600 1.2278 19157TIP3 OH222575 9.815 1.686 3.305 0.0680 -0.2279 0.1471 19157TIP3 H122576 9.824 1.686 3.400 0.4837 1.2655 0.1398 19157TIP3 H222577 9.885 1.628 3.274 -0.1335 -0.7940 0.7533 19158TIP3 OH222578 6.906 0.535 4.865 0.2405 -0.2801 0.8240 19158TIP3 H122579 6.896 0.587 4.786 1.8319 -0.3451 0.5422 19158TIP3 H222580 6.818 0.502 4.884 -0.1715 -0.2585 -0.9039 19159TIP3 OH222581 0.225 7.347 10.307 -0.0001 0.0011 0.0096 19159TIP3 H122582 0.282 7.351 10.231 0.0950 0.8120 0.1163 19159TIP3 H222583 0.187 7.259 10.305 2.0133 -0.9245 0.4933 19160TIP3 OH222584 9.444 8.978 8.764 0.3001 -0.0651 0.1893 19160TIP3 H122585 9.358 9.008 8.734 0.7576 0.7964 -0.2900 19160TIP3 H222586 9.424 8.918 8.836 -0.7301 -0.5434 -0.4694 19161TIP3 OH222587 9.720 10.491 0.649 0.3218 0.7287 -0.1981 19161TIP3 H122588 9.660 10.431 0.693 1.0190 0.2213 0.0734 19161TIP3 H222589 9.666 10.537 0.585 -0.4822 0.7165 0.4600 19162TIP3 OH222590 1.476 3.769 4.694 0.1240 -0.7470 -0.1817 19162TIP3 H122591 1.439 3.709 4.630 0.6275 -0.1800 -1.0185 19162TIP3 H222592 1.571 3.767 4.678 0.0483 1.6080 -1.4859 19163TIP3 OH222593 10.766 8.793 8.463 0.2585 0.1115 -0.4168 19163TIP3 H122594 10.805 8.746 8.389 -1.1762 -0.3668 -0.8992 19163TIP3 H222595 10.740 8.724 8.524 0.5363 0.4517 0.0888 19164TIP3 OH222596 11.054 10.853 4.069 -0.0526 0.5916 0.2550 19164TIP3 H122597 11.115 10.818 4.135 0.8092 0.0038 -0.8218 19164TIP3 H222598 11.100 10.843 3.986 -1.1134 1.3418 -0.4519 19165TIP3 OH222599 10.667 10.206 2.404 -0.1150 0.4260 0.4633 19165TIP3 H122600 10.589 10.258 2.383 0.0287 0.2426 -0.5617 19165TIP3 H222601 10.741 10.264 2.387 0.0005 0.4319 0.9521 19166TIP3 OH222602 11.383 5.847 10.011 -0.0588 -0.4660 -0.2785 19166TIP3 H122603 11.433 5.845 9.929 -0.2698 0.5066 -0.4371 19166TIP3 H222604 11.292 5.839 9.984 -0.0720 -1.1312 -0.0608 19167TIP3 OH222605 4.679 9.953 11.419 0.0341 0.3467 0.0471 19167TIP3 H122606 4.771 9.930 11.434 -0.1866 0.1527 1.2070 19167TIP3 H222607 4.672 10.044 11.449 -0.4340 -0.0642 1.2278 19168TIP3 OH222608 1.332 9.740 0.560 0.3200 -0.0896 0.2959 19168TIP3 H122609 1.291 9.775 0.481 1.4806 1.6396 0.4102 19168TIP3 H222610 1.326 9.811 0.624 0.3861 -1.0592 1.4224 19169TIP3 OH222611 3.084 8.394 9.680 0.0518 0.2556 -0.4098 19169TIP3 H122612 3.075 8.432 9.592 1.8313 1.3133 -0.1937 19169TIP3 H222613 3.167 8.347 9.676 -0.0808 -0.0686 0.5765 19170TIP3 OH222614 6.615 1.173 3.394 0.0775 0.0112 0.0540 19170TIP3 H122615 6.575 1.230 3.460 -1.2027 0.1613 -0.7967 19170TIP3 H222616 6.562 1.189 3.315 2.0446 0.4611 -1.2442 19171TIP3 OH222617 11.317 6.158 10.257 0.0538 -0.1114 0.3068 19171TIP3 H122618 11.390 6.098 10.242 0.3003 0.4286 -0.7818 19171TIP3 H222619 11.241 6.115 10.218 0.4115 0.6590 -1.3118 19172TIP3 OH222620 3.661 6.492 10.044 0.3912 -0.2695 0.6650 19172TIP3 H122621 3.668 6.409 9.997 -1.0216 0.2716 -0.5805 19172TIP3 H222622 3.600 6.473 10.116 0.2124 -0.3591 0.4922 19173TIP3 OH222623 4.820 1.360 12.546 -0.1702 -0.3099 0.1866 19173TIP3 H122624 4.893 1.413 12.579 1.7480 -2.6376 -0.0141 19173TIP3 H222625 4.773 1.333 12.625 0.2158 -0.1581 0.4742 19174TIP3 OH222626 5.722 6.845 4.706 -0.1647 -0.4242 -0.2667 19174TIP3 H122627 5.758 6.758 4.689 -0.5316 -0.7634 0.6280 19174TIP3 H222628 5.798 6.898 4.729 -0.0148 -0.6833 -0.1559 19175TIP3 OH222629 2.117 11.395 3.261 0.3944 0.3879 -0.2487 19175TIP3 H122630 2.155 11.479 3.287 0.2057 0.6080 -0.6784 19175TIP3 H222631 2.136 11.388 3.167 0.4942 -0.0957 -0.1959 19176TIP3 OH222632 11.653 10.023 10.414 0.4261 0.5434 -0.5854 19176TIP3 H122633 11.603 9.942 10.406 -0.2156 0.7617 0.7702 19176TIP3 H222634 11.740 9.995 10.443 0.4795 0.2922 -0.9785 19177TIP3 OH222635 5.343 11.961 1.969 -0.5760 0.4193 -0.5098 19177TIP3 H122636 5.262 11.944 1.921 0.0742 1.7596 -2.1993 19177TIP3 H222637 5.396 11.882 1.955 -0.8375 0.3411 -1.0938 19178TIP3 OH222638 5.952 6.482 10.079 0.3971 0.0977 0.2696 19178TIP3 H122639 5.950 6.550 10.012 0.5766 0.9454 1.0967 19178TIP3 H222640 5.884 6.507 10.142 -0.2801 -1.0882 0.0388 19179TIP3 OH222641 6.110 11.998 0.035 0.2490 0.0195 0.3726 19179TIP3 H122642 6.113 11.994 14.172 1.3225 -1.1516 0.4310 19179TIP3 H222643 6.061 11.920 0.061 0.1351 0.2267 0.7883 19180TIP3 OH222644 8.205 5.388 12.945 -0.5159 -0.1079 0.1184 19180TIP3 H122645 8.301 5.384 12.950 -0.5213 -1.7977 -0.4547 19180TIP3 H222646 8.186 5.408 12.853 -0.7103 -0.6709 0.0318 19181TIP3 OH222647 12.029 11.979 4.104 0.0704 -0.2172 0.3909 19181TIP3 H122648 11.934 11.984 4.109 0.1519 0.0398 3.8566 19181TIP3 H222649 12.050 11.891 4.134 0.9744 1.0054 3.7025 19182TIP3 OH222650 11.535 9.760 0.538 -0.2202 0.2985 -0.2185 19182TIP3 H122651 11.614 9.759 0.484 0.3491 -2.4280 0.4651 19182TIP3 H222652 11.464 9.784 0.478 0.6446 -0.8304 -1.7548 19183TIP3 OH222653 1.833 6.789 12.200 -0.2993 -0.4994 0.3162 19183TIP3 H122654 1.860 6.802 12.109 -0.2097 0.6577 0.5002 19183TIP3 H222655 1.803 6.875 12.229 -2.0699 -1.2470 0.8256 19184TIP3 OH222656 11.555 5.749 12.939 0.3121 -0.1162 0.3154 19184TIP3 H122657 11.471 5.740 12.896 -0.1323 0.4698 1.0431 19184TIP3 H222658 11.614 5.780 12.871 0.2435 -1.7034 -0.5013 19185TIP3 OH222659 1.738 4.933 11.707 -0.6223 -0.6199 0.0050 19185TIP3 H122660 1.761 5.026 11.706 -2.1550 -0.2111 -1.4389 19185TIP3 H222661 1.794 4.896 11.774 2.9197 0.5605 -2.0512 19186TIP3 OH222662 7.043 1.038 13.973 0.1544 0.0839 0.1570 19186TIP3 H122663 7.066 1.074 13.888 0.2559 -2.2356 -0.8596 19186TIP3 H222664 7.033 0.944 13.958 -1.6602 -0.1655 2.3147 19187TIP3 OH222665 5.283 3.399 13.626 0.5641 -0.2272 0.1007 19187TIP3 H122666 5.378 3.383 13.628 0.4645 -0.8775 1.6979 19187TIP3 H222667 5.269 3.463 13.696 -0.3385 -1.3047 0.9440 19188TIP3 OH222668 7.642 3.642 4.446 0.2716 -0.2359 0.1757 19188TIP3 H122669 7.596 3.721 4.417 -1.8502 -0.9122 1.4538 19188TIP3 H222670 7.721 3.639 4.392 -2.0111 0.0311 -3.5529 19189TIP3 OH222671 7.135 2.645 0.491 -0.0272 -0.1506 -1.2233 19189TIP3 H122672 7.216 2.695 0.485 -0.0906 -0.1111 -1.8087 19189TIP3 H222673 7.163 2.555 0.506 0.1354 -0.1979 -1.8157 19190TIP3 OH222674 0.835 7.879 3.212 -0.0531 0.8265 -0.4698 19190TIP3 H122675 0.781 7.802 3.228 0.9431 0.2677 0.3063 19190TIP3 H222676 0.835 7.890 3.117 0.5379 -0.6885 -0.6662 19191TIP3 OH222677 2.698 10.480 3.170 -0.2618 -0.0312 0.3298 19191TIP3 H122678 2.638 10.443 3.105 -1.4240 0.5828 1.0026 19191TIP3 H222679 2.681 10.574 3.167 -1.7928 -0.1237 2.8143 19192TIP3 OH222680 4.698 9.015 14.208 -0.7622 -0.3086 -0.5473 19192TIP3 H122681 4.740 9.101 14.218 -3.1204 0.7891 0.8218 19192TIP3 H222682 4.613 9.035 14.167 -1.3228 -1.9882 -0.2674 19193TIP3 OH222683 9.405 4.230 11.025 -0.1778 0.1797 0.6177 19193TIP3 H122684 9.389 4.148 10.980 0.8950 1.0767 -1.5648 19193TIP3 H222685 9.486 4.216 11.074 0.0411 -0.0371 0.1911 19194TIP3 OH222686 0.341 10.879 11.215 0.0389 0.1408 0.3159 19194TIP3 H122687 0.362 10.966 11.180 0.5095 0.4518 1.3349 19194TIP3 H222688 0.412 10.823 11.184 0.3170 0.3604 0.5440 19195TIP3 OH222689 7.772 4.071 2.103 -0.4164 -0.1143 -0.0092 19195TIP3 H122690 7.816 4.094 2.020 -0.2278 -0.8090 -0.1123 19195TIP3 H222691 7.680 4.091 2.088 -0.4155 -0.4180 -0.4694 19196TIP3 OH222692 6.762 9.952 2.496 -0.0902 0.0361 -0.4184 19196TIP3 H122693 6.815 9.974 2.420 -0.2488 2.8381 0.1487 19196TIP3 H222694 6.674 9.938 2.461 0.2661 -0.8576 -0.9646 19197TIP3 OH222695 6.520 2.088 1.718 -0.0928 0.3564 0.5887 19197TIP3 H122696 6.548 2.039 1.796 0.9666 1.4115 0.9048 19197TIP3 H222697 6.561 2.174 1.728 -0.8033 0.8601 -0.6246 19198TIP3 OH222698 1.569 9.264 4.931 -0.1005 -0.0592 0.1667 19198TIP3 H122699 1.630 9.215 4.877 0.1721 -0.3122 0.7045 19198TIP3 H222700 1.487 9.264 4.881 -0.6003 -2.4519 0.8730 19199TIP3 OH222701 5.581 11.920 13.103 0.8613 0.0124 0.0132 19199TIP3 H122702 5.500 11.972 13.108 0.3304 -0.9307 2.7113 19199TIP3 H222703 5.551 11.830 13.100 1.8024 -0.3455 0.8376 19200TIP3 OH222704 8.188 2.908 3.444 -0.0341 -1.0072 0.3208 19200TIP3 H122705 8.178 2.869 3.358 -0.3902 0.6157 -0.4080 19200TIP3 H222706 8.099 2.909 3.480 -0.2610 0.3321 -0.2303 19201TIP3 OH222707 9.840 7.567 8.820 -0.3374 -0.0704 0.4557 19201TIP3 H122708 9.810 7.652 8.851 -0.7214 -0.2923 0.6881 19201TIP3 H222709 9.859 7.517 8.899 0.9408 0.1646 0.3281 19202TIP3 OH222710 1.969 1.751 0.894 0.1739 0.0985 0.0958 19202TIP3 H122711 1.905 1.694 0.936 2.8180 -1.2047 2.7124 19202TIP3 H222712 2.001 1.702 0.819 -0.9275 0.2216 -0.4678 19203TIP3 OH222713 5.425 8.975 1.334 -0.4825 -0.4042 0.6129 19203TIP3 H122714 5.337 8.937 1.343 -0.2618 -1.3078 -0.7242 19203TIP3 H222715 5.410 9.070 1.337 -1.5059 -0.5415 0.3883 19204TIP3 OH222716 1.508 8.385 10.797 -0.2956 0.1094 0.7237 19204TIP3 H122717 1.586 8.413 10.749 -1.1165 0.6666 -0.3108 19204TIP3 H222718 1.540 8.316 10.856 1.2062 1.1643 1.2044 19205TIP3 OH222719 3.563 8.013 13.006 0.2528 0.2546 -0.1943 19205TIP3 H122720 3.615 7.950 12.956 0.4001 0.1618 0.0718 19205TIP3 H222721 3.510 8.057 12.940 -0.6038 -0.8464 -0.2753 19206TIP3 OH222722 5.398 8.789 9.323 -0.2033 -0.8538 -0.1528 19206TIP3 H122723 5.468 8.727 9.300 1.5533 1.1883 -0.6994 19206TIP3 H222724 5.352 8.804 9.241 -0.5044 -1.2624 -0.0625 19207TIP3 OH222725 10.943 5.156 4.180 0.2061 0.2975 -0.5489 19207TIP3 H122726 10.933 5.083 4.242 0.3684 0.1378 -0.7089 19207TIP3 H222727 11.031 5.190 4.197 0.7490 -0.5495 -1.5420 19208TIP3 OH222728 10.923 7.629 13.239 0.1840 -0.8473 0.6353 19208TIP3 H122729 10.848 7.595 13.288 0.6511 0.2260 2.1674 19208TIP3 H222730 10.983 7.662 13.306 0.0945 2.2768 -0.6495 19209TIP3 OH222731 12.161 11.079 11.995 0.0137 -0.0425 0.1938 19209TIP3 H122732 12.214 11.065 12.074 1.5516 1.6166 -0.4648 19209TIP3 H222733 12.125 11.167 12.007 -1.3638 -0.5433 -0.0981 19210TIP3 OH222734 7.607 1.046 5.175 -0.6309 -0.8529 0.2133 19210TIP3 H122735 7.673 1.101 5.218 -0.6723 -0.0975 -0.6562 19210TIP3 H222736 7.544 1.026 5.244 -0.9632 0.7416 0.4129 19211TIP3 OH222737 10.927 9.981 12.809 -0.5116 0.1850 0.6691 19211TIP3 H122738 10.858 10.047 12.823 0.4935 0.9328 2.4095 19211TIP3 H222739 10.911 9.915 12.876 -0.2738 -0.2727 0.2774 19212TIP3 OH222740 3.238 4.430 13.247 0.6390 -0.3825 0.2674 19212TIP3 H122741 3.228 4.344 13.205 3.2985 -1.1800 1.0731 19212TIP3 H222742 3.264 4.488 13.175 1.0588 -0.7687 0.1029 19213TIP3 OH222743 4.977 7.539 13.909 -0.1270 -0.2488 0.2000 19213TIP3 H122744 5.064 7.530 13.948 -0.2772 -0.5048 0.4743 19213TIP3 H222745 4.973 7.631 13.883 0.6100 -0.4588 -0.7219 19214TIP3 OH222746 11.368 12.068 1.378 -0.1017 -0.0158 0.5274 19214TIP3 H122747 11.463 12.074 1.371 0.1390 -1.4032 1.9254 19214TIP3 H222748 11.353 12.004 1.449 -2.0673 -0.6420 -0.3720 19215TIP3 OH222749 11.090 8.178 9.975 -0.5834 -0.0102 0.5029 19215TIP3 H122750 11.020 8.146 9.918 -1.5831 -0.9640 2.2004 19215TIP3 H222751 11.052 8.178 10.062 1.0826 0.8859 1.2748 19216TIP3 OH222752 7.792 2.920 10.140 0.2729 0.1548 -0.0063 19216TIP3 H122753 7.866 2.877 10.182 0.7928 -0.0792 -1.1427 19216TIP3 H222754 7.744 2.849 10.097 1.1013 0.6492 -1.8466 19217TIP3 OH222755 7.470 3.521 10.668 0.7084 0.1430 0.1086 19217TIP3 H122756 7.507 3.449 10.618 -2.6214 -0.1326 -2.3257 19217TIP3 H222757 7.542 3.584 10.678 2.2879 -1.0584 -2.6647 19218TIP3 OH222758 3.167 3.666 10.783 -0.0476 -0.0196 0.0443 19218TIP3 H122759 3.253 3.660 10.741 0.3919 0.6635 0.8164 19218TIP3 H222760 3.105 3.639 10.715 0.8288 -1.3084 -0.2764 19219TIP3 OH222761 1.626 10.449 4.435 -0.5836 -0.1073 -0.7058 19219TIP3 H122762 1.629 10.370 4.489 0.1130 -0.0045 -0.5840 19219TIP3 H222763 1.563 10.428 4.366 -1.4817 -0.2438 0.1274 19220TIP3 OH222764 8.117 11.145 4.503 -0.4681 0.0401 -0.3860 19220TIP3 H122765 8.166 11.227 4.514 0.0652 -0.0573 -1.8026 19220TIP3 H222766 8.052 11.164 4.435 -0.9173 -0.4684 -0.1084 19221TIP3 OH222767 10.736 4.556 0.386 0.0942 0.0021 0.1578 19221TIP3 H122768 10.819 4.567 0.433 -0.1038 -0.6713 0.6645 19221TIP3 H222769 10.723 4.461 0.381 -2.4178 0.0376 3.2301 19222TIP3 OH222770 3.129 11.746 4.704 -0.3553 -0.0420 0.4462 19222TIP3 H122771 3.176 11.675 4.747 0.2027 -0.2480 -0.4803 19222TIP3 H222772 3.198 11.800 4.664 -0.8509 0.2055 -0.0916 19223TIP3 OH222773 6.305 11.207 13.416 0.2718 -0.0680 -0.7692 19223TIP3 H122774 6.294 11.196 13.510 -0.1301 0.8246 -0.6996 19223TIP3 H222775 6.394 11.241 13.406 0.6412 -1.0207 -0.7933 19224TIP3 OH222776 3.087 3.323 11.134 0.4076 0.1857 -0.3840 19224TIP3 H122777 3.131 3.358 11.057 2.0857 1.9398 1.2663 19224TIP3 H222778 3.149 3.336 11.206 -0.9034 -1.7638 1.2297 19225TIP3 OH222779 4.593 1.724 12.359 -0.2456 0.8237 0.5374 19225TIP3 H122780 4.616 1.635 12.333 -0.6082 0.9819 -0.3779 19225TIP3 H222781 4.641 1.780 12.298 0.3299 1.2757 1.3878 19226TIP3 OH222782 8.686 9.268 11.794 0.3533 0.7196 -0.2129 19226TIP3 H122783 8.696 9.192 11.737 2.0253 0.8857 -0.1921 19226TIP3 H222784 8.765 9.268 11.849 1.1812 3.3137 -1.2500 19227TIP3 OH222785 5.028 10.398 1.604 0.2048 -0.3366 0.2729 19227TIP3 H122786 5.000 10.434 1.688 -0.8319 0.6097 -0.4449 19227TIP3 H222787 4.950 10.354 1.570 0.2317 0.3703 -0.7417 19228TIP3 OH222788 12.105 9.192 11.624 -0.5206 -0.8263 -0.0008 19228TIP3 H122789 12.108 9.129 11.552 -2.3135 0.3153 -1.1934 19228TIP3 H222790 12.107 9.277 11.580 -2.7081 -0.0917 1.1544 19229TIP3 OH222791 2.784 1.195 12.977 -0.1998 0.6894 -0.4495 19229TIP3 H122792 2.793 1.280 13.021 0.0260 1.9467 -2.7521 19229TIP3 H222793 2.690 1.177 12.980 -0.0470 -0.0821 1.8604 19230TIP3 OH222794 3.314 2.057 13.866 -0.1219 0.0792 0.5087 19230TIP3 H122795 3.387 2.049 13.927 2.3256 0.5025 -2.1678 19230TIP3 H222796 3.292 2.150 13.866 1.6827 0.5590 -1.1021 19231TIP3 OH222797 4.952 4.299 13.764 0.2670 0.0757 0.5623 19231TIP3 H122798 4.987 4.211 13.768 0.6215 0.2597 1.7624 19231TIP3 H222799 4.859 4.290 13.783 0.2210 -0.0901 0.2516 19232TIP3 OH222800 1.488 8.570 13.788 0.5380 0.2247 -1.2171 19232TIP3 H122801 1.514 8.658 13.760 0.0240 0.1035 -2.1128 19232TIP3 H222802 1.547 8.550 13.860 -0.4461 2.0005 0.1753 19233TIP3 OH222803 6.311 3.152 12.845 0.2086 -0.7146 0.1868 19233TIP3 H122804 6.351 3.069 12.870 -1.1371 -1.5036 -0.1514 19233TIP3 H222805 6.356 3.178 12.765 1.2850 -0.6178 0.8050 19234TIP3 OH222806 0.095 7.688 4.657 0.7838 -0.3587 0.1424 19234TIP3 H122807 0.109 7.628 4.731 -0.7544 1.0343 1.6688 19234TIP3 H222808 0.181 7.726 4.640 1.2381 -0.9733 0.9912 19235TIP3 OH222809 9.591 11.567 9.432 0.8654 0.0393 -0.5508 19235TIP3 H122810 9.603 11.627 9.506 0.8694 1.9371 -2.0189 19235TIP3 H222811 9.621 11.482 9.465 1.5518 0.9681 1.3845 19236TIP3 OH222812 3.662 10.614 0.270 0.2280 0.3466 0.1780 19236TIP3 H122813 3.671 10.689 0.329 -2.3356 0.6670 0.2913 19236TIP3 H222814 3.708 10.543 0.314 1.4662 1.4764 0.7719 19237TIP3 OH222815 4.695 3.905 0.538 0.3521 -0.0597 0.2226 19237TIP3 H122816 4.694 3.963 0.614 -3.6811 0.7392 -0.2133 19237TIP3 H222817 4.610 3.861 0.540 1.8003 -3.2837 -1.5269 19238TIP3 OH222818 8.804 10.166 12.576 -0.0654 0.5369 0.4322 19238TIP3 H122819 8.779 10.080 12.543 0.7295 0.4294 0.0901 19238TIP3 H222820 8.855 10.148 12.655 0.7783 0.6446 -0.0717 19239TIP3 OH222821 6.480 1.088 9.312 0.2106 0.1157 0.6576 19239TIP3 H122822 6.527 1.142 9.249 -1.3023 0.6523 -0.0512 19239TIP3 H222823 6.492 1.133 9.396 1.4921 -0.1292 0.6267 19240TIP3 OH222824 4.760 10.905 13.487 0.1036 0.2448 0.4056 19240TIP3 H122825 4.728 10.819 13.515 -0.8854 0.9135 1.4205 19240TIP3 H222826 4.722 10.966 13.550 2.0329 1.2873 0.6516 19241TIP3 OH222827 3.146 4.043 12.446 -0.0186 0.5178 -0.2747 19241TIP3 H122828 3.056 4.072 12.458 -1.4832 -3.2098 -0.7545 19241TIP3 H222829 3.158 4.041 12.351 -0.7595 -2.0494 -0.4130 19242TIP3 OH222830 4.342 4.053 13.298 0.0226 -0.3624 0.5570 19242TIP3 H122831 4.400 4.071 13.372 -1.5378 0.2435 1.6909 19242TIP3 H222832 4.278 3.991 13.332 0.1850 -1.2983 -0.7721 19243TIP3 OH222833 0.614 3.509 14.022 -0.3823 -0.8157 0.8169 19243TIP3 H122834 0.691 3.496 13.967 0.1792 -0.8527 1.6025 19243TIP3 H222835 0.594 3.423 14.058 -0.8408 -0.8204 0.5672 19244TIP3 OH222836 3.725 5.778 0.933 -0.4628 0.4370 0.2775 19244TIP3 H122837 3.641 5.775 0.887 0.9331 -1.5715 -2.4381 19244TIP3 H222838 3.724 5.699 0.988 -0.7749 0.9979 1.0817 19245TIP3 OH222839 2.701 10.419 13.522 0.8568 -0.0676 -0.4529 19245TIP3 H122840 2.676 10.423 13.614 1.4470 1.8204 -0.3358 19245TIP3 H222841 2.619 10.427 13.474 0.8137 2.2626 -0.0665 19246TIP3 OH222842 0.298 0.924 3.609 -0.3461 0.2318 -0.5066 19246TIP3 H122843 0.224 0.876 3.571 0.4913 -0.6039 -1.1300 19246TIP3 H222844 0.357 0.939 3.535 0.3047 0.5086 0.0618 19247TIP3 OH222845 6.678 2.018 0.261 0.0335 -0.5304 0.3598 19247TIP3 H122846 6.612 2.083 0.238 2.6424 1.3234 -2.8179 19247TIP3 H222847 6.629 1.939 0.281 -3.2053 1.5965 1.6278 19248TIP3 OH222848 3.326 5.591 13.860 0.7397 -0.1989 -0.0372 19248TIP3 H122849 3.264 5.659 13.832 1.1483 -1.0263 -3.3669 19248TIP3 H222850 3.271 5.515 13.881 0.4159 0.4814 1.7836 19249TIP3 OH222851 10.229 9.631 13.464 0.2562 0.3147 0.2120 19249TIP3 H122852 10.198 9.619 13.374 2.2976 1.2656 -0.6773 19249TIP3 H222853 10.322 9.651 13.455 0.4005 0.9646 2.5287 19250TIP3 OH222854 9.068 4.344 12.355 -0.1644 -0.1906 -0.3788 19250TIP3 H122855 9.028 4.334 12.441 -0.4866 -2.2126 -0.6973 19250TIP3 H222856 8.995 4.359 12.296 -0.1120 -0.3782 -0.4950 19251TIP3 OH222857 0.428 5.628 9.448 -0.0359 -0.5670 0.2378 19251TIP3 H122858 0.435 5.543 9.403 0.8563 0.6004 -2.0008 19251TIP3 H222859 0.436 5.692 9.378 1.8574 1.4301 2.1354 19252TIP3 OH222860 6.946 6.226 13.859 0.5182 0.1712 0.2667 19252TIP3 H122861 6.942 6.135 13.830 0.3916 -0.0619 0.9996 19252TIP3 H222862 7.017 6.264 13.808 0.3978 -0.2646 -0.2401 19253TIP3 OH222863 9.764 6.975 3.840 -0.1213 -0.2827 -0.1536 19253TIP3 H122864 9.807 6.895 3.808 -0.1504 -0.3588 -0.0062 19253TIP3 H222865 9.791 6.981 3.932 -0.0431 -0.0715 -0.1902 19254TIP3 OH222866 2.757 3.247 10.114 0.3424 -0.1901 0.4311 19254TIP3 H122867 2.695 3.182 10.083 0.2303 0.7998 -1.5991 19254TIP3 H222868 2.841 3.201 10.118 0.0158 -0.7964 0.3564 19255TIP3 OH222869 8.259 0.380 3.970 -0.4867 0.3959 0.1888 19255TIP3 H122870 8.178 0.333 3.950 -0.8277 0.8646 0.4483 19255TIP3 H222871 8.263 0.450 3.905 0.5500 -0.5816 -0.8643 19256TIP3 OH222872 7.205 8.229 13.239 0.0994 0.2029 0.2695 19256TIP3 H122873 7.157 8.169 13.297 -0.9651 0.9000 0.1414 19256TIP3 H222874 7.182 8.200 13.151 2.7515 -1.6922 0.0788 19257TIP3 OH222875 3.443 10.321 13.412 -0.1520 -0.1856 0.8172 19257TIP3 H122876 3.388 10.398 13.427 -1.9047 -1.1266 -0.4275 19257TIP3 H222877 3.381 10.248 13.402 1.3881 -1.5343 0.6185 19258TIP3 OH222878 8.431 1.410 2.964 -0.5818 0.0574 -0.0940 19258TIP3 H122879 8.384 1.434 2.884 -0.7617 1.3487 0.3805 19258TIP3 H222880 8.446 1.316 2.955 -1.1339 0.0662 -1.3633 19259TIP3 OH222881 0.949 6.279 2.827 -0.2445 0.0910 -0.5805 19259TIP3 H122882 0.894 6.331 2.886 -0.2961 -0.1519 -0.4086 19259TIP3 H222883 0.918 6.301 2.739 0.2757 0.9514 -0.5532 19260TIP3 OH222884 6.174 5.887 0.833 0.0695 0.1716 -0.2211 19260TIP3 H122885 6.259 5.932 0.843 0.5612 -1.0240 1.5730 19260TIP3 H222886 6.112 5.957 0.814 1.2453 1.2624 -0.1909 19261TIP3 OH222887 7.664 2.861 12.093 0.2952 -0.1641 0.1967 19261TIP3 H122888 7.642 2.862 12.000 0.6822 0.4834 0.1048 19261TIP3 H222889 7.739 2.802 12.100 0.2061 -0.2860 0.1103 19262TIP3 OH222890 8.482 1.096 14.178 -0.3037 -0.2560 -0.1831 19262TIP3 H122891 8.474 1.099 14.083 1.1184 -0.2167 -0.3248 19262TIP3 H222892 8.448 1.010 14.202 0.0679 -0.5933 -0.8233 19263TIP3 OH222893 10.357 2.129 2.687 0.3786 0.3951 -0.1225 19263TIP3 H122894 10.437 2.154 2.732 0.0184 1.4087 -0.0139 19263TIP3 H222895 10.369 2.161 2.597 0.1890 0.3565 -0.1630 19264TIP3 OH222896 10.398 3.857 0.202 -0.1215 -0.3081 0.2284 19264TIP3 H122897 10.478 3.856 0.150 0.2866 -0.3692 0.8446 19264TIP3 H222898 10.406 3.934 0.257 -1.2921 0.6800 -0.9062 19265TIP3 OH222899 2.236 1.070 0.403 0.3835 0.0396 -0.4323 19265TIP3 H122900 2.246 0.976 0.416 1.0710 -0.1990 -2.3986 19265TIP3 H222901 2.144 1.087 0.424 -0.1229 -1.3252 -1.3833 19266TIP3 OH222902 0.228 1.453 2.107 0.1354 -0.7113 0.4268 19266TIP3 H122903 0.234 1.415 2.019 0.4649 0.2316 0.0290 19266TIP3 H222904 0.319 1.472 2.131 0.2675 -2.8022 1.8301 19267TIP3 OH222905 11.440 2.589 10.875 -0.5330 -0.5895 -0.6812 19267TIP3 H122906 11.459 2.556 10.787 -2.6222 -0.1955 -1.3391 19267TIP3 H222907 11.445 2.684 10.866 1.1327 -0.5617 0.1356 19268TIP3 OH222908 6.311 5.654 11.047 -0.1200 -0.1298 1.0980 19268TIP3 H122909 6.339 5.650 10.956 -3.0952 -0.1645 0.0781 19268TIP3 H222910 6.327 5.566 11.081 2.1162 0.1947 1.0533 19269TIP3 OH222911 9.266 0.803 0.102 0.9445 -0.4654 -0.2748 19269TIP3 H122912 9.178 0.773 0.079 0.0595 1.6840 0.0407 19269TIP3 H222913 9.309 0.726 0.137 -1.7517 -1.0113 2.2160 19270TIP3 OH222914 10.016 4.963 14.022 0.7103 -0.5197 0.0868 19270TIP3 H122915 9.998 4.886 13.969 0.3818 -0.4482 0.0917 19270TIP3 H222916 10.110 4.959 14.039 0.3997 -2.0694 1.8478 19271TIP3 OH222917 3.234 7.026 0.734 0.3141 -0.3159 0.6761 19271TIP3 H122918 3.218 7.058 0.645 0.0666 -2.8336 -0.2509 19271TIP3 H222919 3.321 7.059 0.756 0.4039 0.3056 -0.5223 19272TIP3 OH222920 6.772 7.535 4.934 0.2039 0.5553 -0.3115 19272TIP3 H122921 6.692 7.587 4.933 -0.2785 -0.1884 -0.8644 19272TIP3 H222922 6.765 7.478 4.858 1.7619 1.2190 -0.9863 19273TIP3 OH222923 11.907 10.584 10.588 0.3579 -0.3411 0.4663 19273TIP3 H122924 11.908 10.576 10.493 2.0535 -1.5929 0.5567 19273TIP3 H222925 11.975 10.648 10.607 -0.0472 -0.0174 0.8430 19274TIP3 OH222926 10.241 8.022 8.939 0.3717 0.1866 0.1120 19274TIP3 H122927 10.198 8.009 8.854 1.9763 -0.1276 -0.7033 19274TIP3 H222928 10.332 8.040 8.916 0.7979 0.2660 1.7824 19275TIP3 OH222929 9.275 5.883 1.559 0.1085 0.4560 -0.3863 19275TIP3 H122930 9.351 5.938 1.546 1.6045 -1.4305 -0.0388 19275TIP3 H222931 9.209 5.941 1.598 1.3435 2.1173 -0.6894 19276TIP3 OH222932 1.014 1.412 11.864 0.1711 -1.1561 0.2640 19276TIP3 H122933 1.099 1.456 11.861 0.1957 -1.2492 -0.9412 19276TIP3 H222934 1.030 1.334 11.916 0.7216 -0.9677 0.3927 19277TIP3 OH222935 1.141 5.274 9.835 -0.8070 1.0902 -0.8267 19277TIP3 H122936 1.127 5.204 9.899 1.7708 0.3907 -0.8973 19277TIP3 H222937 1.088 5.347 9.867 0.1491 0.6625 2.0033 19278TIP3 OH222938 4.150 2.590 13.808 -0.3424 0.1253 0.5108 19278TIP3 H122939 4.151 2.517 13.870 -2.7960 -0.0471 0.4787 19278TIP3 H222940 4.167 2.550 13.723 -0.8208 -0.3055 0.6076 19279TIP3 OH222941 6.380 7.021 12.036 -0.3748 -1.0039 0.1373 19279TIP3 H122942 6.470 7.043 12.060 -0.6404 -0.2644 0.4973 19279TIP3 H222943 6.327 7.056 12.108 -1.0143 -0.7376 -0.4489 19280TIP3 OH222944 1.100 2.119 1.047 0.1912 -0.2730 -0.2143 19280TIP3 H122945 1.038 2.128 1.119 2.6807 2.6482 1.8607 19280TIP3 H222946 1.080 2.191 0.988 1.4225 0.6039 0.3949 19281TIP3 OH222947 2.120 11.657 2.268 0.1394 -0.4480 0.0254 19281TIP3 H122948 2.100 11.743 2.231 -0.9259 -0.6035 0.1992 19281TIP3 H222949 2.102 11.596 2.197 -0.2176 -0.6085 0.2519 19282TIP3 OH222950 9.996 9.254 11.431 -0.2335 -0.1013 0.1498 19282TIP3 H122951 9.982 9.190 11.500 0.9313 1.1320 1.5790 19282TIP3 H222952 9.921 9.243 11.372 -1.6205 -0.7250 1.9631 19283TIP3 OH222953 1.534 5.297 13.179 -0.1594 0.2015 0.0529 19283TIP3 H122954 1.603 5.278 13.115 0.1994 -1.5462 0.9141 19283TIP3 H222955 1.455 5.262 13.139 -0.1661 0.2775 -0.0006 19284TIP3 OH222956 10.592 6.473 9.717 0.0596 -0.0229 0.4091 19284TIP3 H122957 10.565 6.553 9.672 -1.5829 -0.5502 0.3879 19284TIP3 H222958 10.575 6.491 9.809 1.5327 0.3296 0.6382 19285TIP3 OH222959 6.128 11.584 2.696 -0.0376 0.2964 0.0843 19285TIP3 H122960 6.123 11.661 2.753 1.2144 0.0776 0.5335 19285TIP3 H222961 6.045 11.583 2.648 -1.8605 -0.4356 3.0259 19286TIP3 OH222962 11.733 1.741 13.819 -0.0905 0.2977 0.0434 19286TIP3 H122963 11.704 1.655 13.849 -1.2332 -0.4512 -2.8280 19286TIP3 H222964 11.653 1.793 13.814 0.2312 0.7630 -0.4536 19287TIP3 OH222965 11.919 2.098 2.006 0.7469 -0.1812 -0.5354 19287TIP3 H122966 11.952 2.017 1.966 -2.6793 -1.2628 -1.5264 19287TIP3 H222967 11.921 2.080 2.100 -0.7821 -1.8705 -0.7650 19288TIP3 OH222968 6.631 11.508 3.241 -0.5854 -0.0351 -0.2278 19288TIP3 H122969 6.541 11.485 3.215 -0.7730 0.1267 0.2634 19288TIP3 H222970 6.686 11.465 3.176 -0.9835 -0.7951 -0.0730 19289TIP3 OH222971 10.806 1.578 9.994 0.1995 -0.2798 0.3792 19289TIP3 H122972 10.724 1.624 10.010 0.2865 -0.0290 0.1354 19289TIP3 H222973 10.782 1.506 9.936 -0.1760 -1.4230 1.9158 19290TIP3 OH222974 10.862 4.155 10.548 0.3795 -0.1038 -0.3003 19290TIP3 H122975 10.938 4.110 10.585 0.3897 0.3873 0.2929 19290TIP3 H222976 10.797 4.154 10.618 -0.2078 -0.6131 -0.8435 19291TIP3 OH222977 10.169 1.181 12.334 -0.1400 0.1815 0.3699 19291TIP3 H122978 10.153 1.254 12.395 -0.6392 0.3996 -0.0146 19291TIP3 H222979 10.148 1.217 12.248 2.8746 0.6404 -0.2812 19292TIP3 OH222980 0.570 5.870 0.245 -0.2433 0.3003 0.4326 19292TIP3 H122981 0.631 5.900 0.178 1.2886 -0.8353 1.2719 19292TIP3 H222982 0.597 5.780 0.264 -0.4680 0.6588 2.7449 19293TIP3 OH222983 4.887 0.598 0.790 0.2472 0.3605 0.7077 19293TIP3 H122984 4.911 0.534 0.858 -2.5347 1.8815 3.3994 19293TIP3 H222985 4.949 0.669 0.802 1.2036 -0.3288 0.0248 19294TIP3 OH222986 9.316 8.585 11.184 -0.0352 -0.2015 0.4569 19294TIP3 H122987 9.324 8.641 11.261 0.9240 1.7461 -0.9567 19294TIP3 H222988 9.223 8.585 11.163 -0.1074 0.4767 0.7629 19295TIP3 OH222989 4.434 3.078 2.575 0.0729 0.3507 -0.3141 19295TIP3 H122990 4.414 3.155 2.522 0.7439 0.4535 -0.4225 19295TIP3 H222991 4.504 3.033 2.527 -0.0587 -0.1302 -0.0644 19296TIP3 OH222992 5.533 9.029 10.608 -0.0388 0.0387 -0.0510 19296TIP3 H122993 5.589 9.072 10.673 -1.7577 0.6523 1.0915 19296TIP3 H222994 5.445 9.038 10.642 -0.7870 -1.7433 -1.3172 19297TIP3 OH222995 5.347 9.211 2.128 -0.4045 -0.1155 0.3867 19297TIP3 H122996 5.399 9.199 2.049 -1.6037 -1.9987 -0.1884 19297TIP3 H222997 5.350 9.125 2.171 -0.2312 0.7193 2.1127 19298TIP3 OH222998 6.396 1.254 3.217 -0.2425 0.4412 -0.2944 19298TIP3 H122999 6.342 1.275 3.293 1.3358 0.2768 0.9064 19298TIP3 H223000 6.387 1.159 3.207 -1.3041 0.5946 -1.0198 19299TIP3 OH223001 6.166 7.795 2.388 0.4396 -0.3315 -0.0980 19299TIP3 H123002 6.135 7.744 2.314 0.5382 0.0272 -0.3892 19299TIP3 H223003 6.223 7.862 2.350 -0.8182 0.9039 0.1050 19300TIP3 OH223004 8.650 2.732 4.022 0.1647 0.0539 0.5806 19300TIP3 H123005 8.633 2.783 4.100 0.1880 1.9583 -0.5941 19300TIP3 H223006 8.568 2.685 4.005 -0.2895 0.7025 0.9697 19301TIP3 OH223007 10.092 11.881 3.457 -0.2295 0.2345 0.2116 19301TIP3 H123008 10.020 11.931 3.419 0.2283 0.4209 -0.4134 19301TIP3 H223009 10.051 11.800 3.488 -0.7933 0.5585 0.3280 19302TIP3 OH223010 0.657 0.136 14.216 0.2161 0.4652 0.0031 19302TIP3 H123011 0.746 0.163 14.191 -0.5962 2.8671 -0.5299 19302TIP3 H223012 0.604 0.156 14.139 -1.2337 1.7596 1.2740 19303TIP3 OH223013 2.039 5.140 11.556 0.2748 0.3745 -0.7334 19303TIP3 H123014 2.097 5.198 11.507 -0.0400 1.0709 -0.2960 19303TIP3 H223015 1.959 5.191 11.569 0.8635 0.8110 1.7757 19304TIP3 OH223016 5.101 11.800 11.856 -0.0005 -0.1858 -0.0786 19304TIP3 H123017 5.084 11.894 11.851 -0.5907 -0.0918 2.4217 19304TIP3 H223018 5.045 11.761 11.789 -0.8388 1.1376 -0.1755 19305TIP3 OH223019 1.591 4.242 9.548 0.4116 0.1310 -0.3002 19305TIP3 H123020 1.640 4.262 9.627 -0.1015 0.0226 0.0496 19305TIP3 H223021 1.546 4.160 9.567 1.1874 -0.5056 -1.1174 19306TIP3 OH223022 5.809 6.658 3.887 0.0068 0.6168 -0.3449 19306TIP3 H123023 5.895 6.627 3.857 -0.1752 -1.7391 1.3346 19306TIP3 H223024 5.830 6.731 3.946 0.6909 1.2811 -1.3560 19307TIP3 OH223025 9.968 1.069 1.908 -0.7662 0.1118 0.1543 19307TIP3 H123026 10.038 1.064 1.973 0.2037 -0.3318 -0.9066 19307TIP3 H223027 9.889 1.048 1.957 0.1800 -2.2431 0.7958 19308TIP3 OH223028 0.328 9.441 9.776 0.1322 0.4069 -0.4881 19308TIP3 H123029 0.296 9.419 9.689 0.8741 -0.2661 -0.6040 19308TIP3 H223030 0.329 9.358 9.824 -0.0578 0.7323 0.0880 19309TIP3 OH223031 6.472 8.653 1.796 0.2541 0.6491 -0.0853 19309TIP3 H123032 6.452 8.739 1.760 -0.7300 1.1524 1.5544 19309TIP3 H223033 6.417 8.593 1.746 1.0379 0.9328 -1.3234 19310TIP3 OH223034 6.413 6.317 13.178 0.3930 -0.2158 -0.0367 19310TIP3 H123035 6.331 6.339 13.224 -0.6576 -0.5943 -1.6476 19310TIP3 H223036 6.443 6.238 13.221 -1.5332 -1.5958 -1.0643 19311TIP3 OH223037 8.893 7.324 9.483 0.2180 0.2590 0.7040 19311TIP3 H123038 8.865 7.408 9.520 -1.0990 -0.1570 0.6955 19311TIP3 H223039 8.812 7.278 9.464 0.9108 -0.6307 -0.2120 19312TIP3 OH223040 8.835 3.046 4.184 0.3291 -0.5110 0.1730 19312TIP3 H123041 8.802 2.956 4.177 -0.7414 -0.1319 0.0956 19312TIP3 H223042 8.820 3.070 4.276 1.3669 -0.6753 0.3999 19313TIP3 OH223043 9.009 9.648 10.676 0.2314 0.3182 -0.5906 19313TIP3 H123044 9.101 9.665 10.693 0.0498 0.1840 0.6062 19313TIP3 H223045 9.009 9.591 10.599 1.1771 -0.1012 -0.2924 19314TIP3 OH223046 6.017 11.074 11.689 -0.1104 0.2701 -0.0208 19314TIP3 H123047 6.009 11.116 11.603 -0.3014 0.2578 -0.0110 19314TIP3 H223048 6.110 11.074 11.708 0.0147 -0.4427 -0.5876 19315TIP3 OH223049 0.244 2.905 1.105 -0.2777 -0.1154 -0.3321 19315TIP3 H123050 0.284 2.849 1.172 -1.1455 0.0832 0.3689 19315TIP3 H223051 0.164 2.859 1.080 -0.1099 -0.0441 -1.0388 19316TIP3 OH223052 5.712 10.096 2.648 0.1217 0.3187 -0.0932 19316TIP3 H123053 5.736 10.160 2.581 1.3955 0.6481 0.6274 19316TIP3 H223054 5.638 10.136 2.694 -0.2556 0.4418 -0.7920 19317TIP3 OH223055 4.257 8.200 12.299 -0.6306 0.3136 -0.3341 19317TIP3 H123056 4.222 8.124 12.344 0.0673 -0.6950 -1.4489 19317TIP3 H223057 4.310 8.245 12.366 0.0382 -0.9073 -0.0080 19318TIP3 OH223058 8.427 10.001 13.891 -0.2626 -0.6190 -0.9397 19318TIP3 H123059 8.375 9.960 13.822 -0.7852 -0.5168 -0.6085 19318TIP3 H223060 8.507 10.030 13.846 0.0037 -1.7532 -1.2320 19319TIP3 OH223061 1.246 4.824 1.301 0.1335 -0.1196 -0.4377 19319TIP3 H123062 1.300 4.749 1.327 -0.7920 -0.0473 1.9464 19319TIP3 H223063 1.289 4.900 1.340 1.1488 0.7238 -2.9653 19320TIP3 OH223064 11.748 3.190 2.657 0.0272 0.1437 -0.0628 19320TIP3 H123065 11.694 3.267 2.639 1.0196 0.3406 -2.4735 19320TIP3 H223066 11.687 3.116 2.651 -0.1401 0.3990 -2.3069 19321TIP3 OH223067 1.182 10.707 11.718 -0.2258 -0.9494 -0.7819 19321TIP3 H123068 1.127 10.782 11.742 -0.4469 -1.5032 0.5423 19321TIP3 H223069 1.156 10.686 11.629 -1.8112 -0.8659 -0.3689 19322TIP3 OH223070 11.827 8.201 2.361 -0.4944 -0.5988 -0.0441 19322TIP3 H123071 11.802 8.120 2.316 0.1702 0.1114 -1.7767 19322TIP3 H223072 11.746 8.234 2.397 -1.1033 -1.1057 -0.9038 19323TIP3 OH223073 3.444 7.525 9.949 0.3435 -0.2029 0.5513 19323TIP3 H123074 3.411 7.511 10.038 -1.7848 0.0529 -0.1518 19323TIP3 H223075 3.537 7.503 9.955 0.0618 -1.1002 2.6180 19324TIP3 OH223076 7.199 8.759 4.437 0.6397 0.3058 -0.1792 19324TIP3 H123077 7.150 8.802 4.508 -0.8838 1.4291 -1.8257 19324TIP3 H223078 7.253 8.828 4.400 -0.1990 0.3177 -1.4536 19325TIP3 OH223079 10.616 10.886 14.026 0.9703 -0.0571 -0.5932 19325TIP3 H123080 10.585 10.898 14.116 -1.4896 0.0908 -1.3804 19325TIP3 H223081 10.619 10.974 13.989 -0.0925 -0.2757 -1.2472 19326TIP3 OH223082 7.671 11.473 4.359 0.2396 0.0981 -0.1705 19326TIP3 H123083 7.667 11.421 4.278 -2.9156 -1.2807 0.7332 19326TIP3 H223084 7.734 11.426 4.414 0.1943 -0.6520 -0.7364 19327TIP3 OH223085 2.230 6.056 0.910 -0.2308 0.1527 -0.1869 19327TIP3 H123086 2.264 6.001 0.840 2.3353 -1.4401 2.1044 19327TIP3 H223087 2.279 6.138 0.902 -0.6041 0.3233 -0.7698 19328TIP3 OH223088 2.127 0.884 5.328 0.2966 -0.3018 -0.2760 19328TIP3 H123089 2.219 0.866 5.311 0.1269 -0.5223 -1.0045 19328TIP3 H223090 2.115 0.864 5.421 1.5163 2.0392 0.4620 19329TIP3 OH223091 9.929 5.225 10.987 0.0310 0.4617 -0.5909 19329TIP3 H123092 9.992 5.200 10.920 1.1674 -0.6028 0.8179 19329TIP3 H223093 9.950 5.316 11.007 -0.2916 0.7754 -1.6148 19330TIP3 OH223094 1.326 0.229 5.424 0.1167 -0.5542 0.2577 19330TIP3 H123095 1.271 0.164 5.469 0.2905 -0.3462 0.7840 19330TIP3 H223096 1.331 0.198 5.334 -0.8752 -0.5682 0.1960 19331TIP3 OH223097 11.413 2.590 0.161 -0.1959 -0.0365 0.5775 19331TIP3 H123098 11.424 2.681 0.190 1.2080 0.1630 -0.4597 19331TIP3 H223099 11.501 2.552 0.168 -0.6559 -1.1617 0.4819 19332TIP3 OH223100 9.654 7.020 2.583 -0.5737 0.3887 0.3082 19332TIP3 H123101 9.702 7.068 2.517 0.3136 -0.2168 0.4898 19332TIP3 H223102 9.721 6.986 2.642 -1.1147 -1.4402 -0.0642 19333TIP3 OH223103 0.652 5.756 4.193 0.0055 0.4155 0.6472 19333TIP3 H123104 0.649 5.678 4.248 0.5523 -0.4192 -0.4609 19333TIP3 H223105 0.563 5.766 4.160 0.0852 -0.1626 0.2434 19334TIP3 OH223106 5.790 10.161 12.987 -0.7073 -0.1809 -0.1074 19334TIP3 H123107 5.768 10.107 12.911 -1.6824 -1.7894 1.2386 19334TIP3 H223108 5.819 10.098 13.053 -0.1042 1.1415 0.9308 19335TIP3 OH223109 4.710 4.773 12.257 0.1856 -0.4416 -0.1009 19335TIP3 H123110 4.671 4.688 12.278 -1.8418 0.2397 -0.7749 19335TIP3 H223111 4.673 4.795 12.171 -1.2094 2.1326 1.0464 19336TIP3 OH223112 4.002 2.599 0.199 0.2731 0.6780 0.5909 19336TIP3 H123113 3.972 2.509 0.212 -2.8300 1.1897 -1.7265 19336TIP3 H223114 3.953 2.650 0.264 -0.3340 0.9981 -0.1023 19337TIP3 OH223115 2.762 2.024 10.938 -0.4597 -0.1301 -0.2765 19337TIP3 H123116 2.691 2.046 10.878 -1.0837 0.7947 0.7857 19337TIP3 H223117 2.730 2.049 11.024 0.7629 -0.6483 0.3512 19338TIP3 OH223118 7.595 8.466 1.391 0.2702 -0.0109 -0.8517 19338TIP3 H123119 7.523 8.406 1.373 1.2746 -0.9782 -1.7927 19338TIP3 H223120 7.661 8.412 1.435 -0.1173 1.1832 1.3717 19339TIP3 OH223121 6.734 10.221 5.202 -0.2046 -0.2105 0.1490 19339TIP3 H123122 6.708 10.130 5.189 -1.6911 0.1777 0.2051 19339TIP3 H223123 6.816 10.216 5.251 0.8157 -1.5271 -1.5930 19340TIP3 OH223124 4.846 1.118 13.874 0.4803 -0.0304 -0.4120 19340TIP3 H123125 4.902 1.155 13.942 -1.6184 0.0551 1.3902 19340TIP3 H223126 4.827 1.192 13.816 -0.6992 0.8899 1.0736 19341TIP3 OH223127 5.030 11.841 2.069 -0.0833 0.4766 -0.0835 19341TIP3 H123128 4.980 11.760 2.081 -0.6025 1.1114 2.5206 19341TIP3 H223129 4.964 11.907 2.047 0.2036 0.4591 -1.0642 19342TIP3 OH223130 6.915 9.703 4.185 0.3567 -0.0947 -0.5912 19342TIP3 H123131 6.898 9.612 4.161 0.9197 -0.1889 -0.6561 19342TIP3 H223132 6.850 9.753 4.136 -0.3738 -0.5084 -0.0557 19343TIP3 OH223133 0.374 11.414 11.045 -0.1107 0.0589 -0.2452 19343TIP3 H123134 0.340 11.463 11.120 -1.9858 0.1278 -1.0676 19343TIP3 H223135 0.412 11.481 10.988 -0.0791 0.2033 -0.0561 19344TIP3 OH223136 8.226 9.957 10.472 -0.4115 0.3842 0.1717 19344TIP3 H123137 8.289 10.015 10.430 0.9324 -0.5347 0.8286 19344TIP3 H223138 8.235 9.976 10.566 0.4496 -1.2229 0.4469 19345TIP3 OH223139 3.831 7.651 14.215 -0.0224 -0.0168 -0.0655 19345TIP3 H123140 3.775 7.581 0.017 1.4644 -1.0493 0.3609 19345TIP3 H223141 3.865 7.615 14.133 -2.5889 1.9443 -2.1465 19346TIP3 OH223142 4.766 6.969 1.184 0.4511 -0.0605 0.6722 19346TIP3 H123143 4.770 6.878 1.212 0.3537 0.1638 1.4487 19346TIP3 H223144 4.686 7.003 1.224 -1.0939 -0.3700 -1.9350 19347TIP3 OH223145 9.738 5.777 1.066 0.1794 -0.2424 -0.2184 19347TIP3 H123146 9.691 5.795 1.147 0.3325 0.0548 -0.1937 19347TIP3 H223147 9.797 5.705 1.088 0.6582 0.2438 0.1027 19348TIP3 OH223148 8.591 6.964 10.279 0.0394 0.1557 0.4518 19348TIP3 H123149 8.538 7.032 10.235 1.9982 2.4987 1.4658 19348TIP3 H223150 8.532 6.928 10.345 -1.1620 0.6211 -0.3178 19349TIP3 OH223151 11.836 1.667 10.634 -0.0960 0.7007 0.1391 19349TIP3 H123152 11.824 1.723 10.711 -1.2780 0.7231 -0.0399 19349TIP3 H223153 11.761 1.688 10.578 -0.5876 -1.0653 0.0761 19350TIP3 OH223154 6.738 7.956 13.168 -0.1580 0.3502 -0.1301 19350TIP3 H123155 6.715 7.924 13.255 -0.2379 -1.4799 -0.7791 19350TIP3 H223156 6.781 7.882 13.125 2.3424 2.0153 -0.7653 19351TIP3 OH223157 1.072 2.446 11.226 0.6460 0.5534 0.4362 19351TIP3 H123158 1.146 2.443 11.166 -0.3394 0.1832 -0.8020 19351TIP3 H223159 1.027 2.527 11.204 -1.6717 -1.1788 -1.8348 19352TIP3 OH223160 10.682 8.232 13.426 -0.2597 -0.0530 -0.1783 19352TIP3 H123161 10.626 8.299 13.387 -0.8210 -0.7635 -0.6219 19352TIP3 H223162 10.739 8.203 13.354 2.5338 2.4305 0.8114 19353TIP3 OH223163 1.385 4.663 9.438 0.2691 -0.5036 0.1711 19353TIP3 H123164 1.428 4.673 9.353 2.5164 -0.7610 1.1988 19353TIP3 H223165 1.332 4.584 9.428 1.3296 -1.1387 -0.6922 19354TIP3 OH223166 12.077 3.249 13.038 -0.2222 0.1700 -0.0662 19354TIP3 H123167 12.146 3.310 13.060 -0.0055 0.6130 -1.7841 19354TIP3 H223168 12.110 3.163 13.066 -0.6653 0.7933 2.6456 19355TIP3 OH223169 10.379 9.253 10.015 0.3951 0.0713 -0.1394 19355TIP3 H123170 10.319 9.266 9.941 -1.3077 0.7117 1.2655 19355TIP3 H223171 10.427 9.336 10.021 -1.6429 1.2359 1.2573 19356TIP3 OH223172 4.582 1.365 0.458 -0.3457 0.2291 0.0990 19356TIP3 H123173 4.551 1.422 0.529 -1.5224 1.5773 -1.4018 19356TIP3 H223174 4.635 1.423 0.403 0.8118 -0.8704 0.0400 19357TIP3 OH223175 7.213 7.542 11.089 -0.9043 -0.2534 -0.3402 19357TIP3 H123176 7.156 7.619 11.096 -1.1260 -0.4475 0.0610 19357TIP3 H223177 7.235 7.536 10.996 -1.7467 -0.3261 -0.5384 19358TIP3 OH223178 7.691 0.135 13.382 0.5619 -0.0735 0.0899 19358TIP3 H123179 7.697 0.213 13.438 0.1643 1.7177 -2.2288 19358TIP3 H223180 7.753 0.151 13.311 1.9428 -2.8333 0.5026 19359TIP3 OH223181 3.807 9.847 0.542 -0.4030 -0.0105 0.2145 19359TIP3 H123182 3.829 9.937 0.519 0.2153 -0.8048 -2.6777 19359TIP3 H223183 3.882 9.796 0.511 -2.0565 -1.8033 -1.0319 19360TIP3 OH223184 9.598 8.928 0.684 -0.3522 -0.2525 -0.0910 19360TIP3 H123185 9.515 8.888 0.659 -0.3626 -0.3573 0.1069 19360TIP3 H223186 9.663 8.888 0.626 -0.0796 -1.8746 1.2253 19361TIP3 OH223187 3.291 2.469 10.897 0.6733 -0.2567 -0.0963 19361TIP3 H123188 3.250 2.504 10.818 -0.8990 -2.4063 -0.2999 19361TIP3 H223189 3.256 2.522 10.968 -0.8895 -0.7164 -0.4883 19362TIP3 OH223190 6.068 1.551 12.991 0.3240 -0.3212 -0.3173 19362TIP3 H123191 6.088 1.571 13.082 -1.2514 -0.1052 0.0156 19362TIP3 H223192 6.080 1.456 12.984 -0.9599 -0.5755 0.5310 19363TIP3 OH223193 10.233 6.768 1.681 0.3338 -0.1051 0.1351 19363TIP3 H123194 10.229 6.778 1.586 1.9850 -3.2582 -0.4092 19363TIP3 H223195 10.154 6.719 1.703 -1.3407 2.7244 0.8749 19364TIP3 OH223196 5.121 11.474 12.277 -0.7323 0.1092 -0.1180 19364TIP3 H123197 5.042 11.517 12.244 -0.7389 0.2916 0.1374 19364TIP3 H223198 5.119 11.387 12.238 0.4700 1.0710 -2.5559 19365TIP3 OH223199 9.927 1.751 11.973 -0.1338 -0.2237 -0.1654 19365TIP3 H123200 9.966 1.832 11.942 -0.1962 -0.5083 -1.0397 19365TIP3 H223201 9.917 1.698 11.894 -2.3830 -0.1228 -0.0138 19366TIP3 OH223202 11.844 12.141 9.829 0.2493 0.5442 0.0394 19366TIP3 H123203 11.820 12.162 9.739 1.9088 1.3340 -0.2434 19366TIP3 H223204 11.806 12.054 9.845 0.2713 0.2214 -1.5468 19367TIP3 OH223205 12.047 9.781 0.561 0.0512 -0.0580 -0.0138 19367TIP3 H123206 12.112 9.828 0.509 -1.3744 2.4612 0.3226 19367TIP3 H223207 12.094 9.756 0.641 0.7892 1.1448 -0.0491 19368TIP3 OH223208 9.996 2.848 3.272 0.6673 0.2817 -0.4787 19368TIP3 H123209 10.068 2.896 3.230 0.4615 -0.7685 -2.1637 19368TIP3 H223210 9.918 2.872 3.221 0.2895 -0.5337 -0.3092 19369TIP3 OH223211 6.051 6.892 9.362 0.4145 -0.0957 -0.7605 19369TIP3 H123212 6.144 6.913 9.369 0.4881 -0.5489 -0.3186 19369TIP3 H223213 6.032 6.894 9.268 0.8846 -0.0725 -0.8568 19370TIP3 OH223214 2.796 7.617 14.159 -0.8885 0.2010 -0.0976 19370TIP3 H123215 2.802 7.712 14.172 -0.6045 -0.1460 3.3031 19370TIP3 H223216 2.754 7.585 0.006 -0.5910 -2.5959 -0.9591 19371TIP3 OH223217 6.870 7.141 14.212 0.2607 0.7349 -0.0536 19371TIP3 H123218 6.812 7.169 0.049 0.1558 -1.2462 0.7108 19371TIP3 H223219 6.812 7.122 14.138 0.1539 0.7226 0.0347 19372TIP3 OH223220 5.782 9.085 2.885 -0.1706 0.8521 -0.0922 19372TIP3 H123221 5.729 9.140 2.943 -0.9838 0.3982 -0.3928 19372TIP3 H223222 5.867 9.080 2.928 0.2381 3.1001 -0.5063 19373TIP3 OH223223 4.064 6.241 2.234 0.0480 -0.1234 0.6327 19373TIP3 H123224 3.975 6.207 2.230 -0.3484 0.9032 0.6232 19373TIP3 H223225 4.119 6.165 2.214 -0.9261 -0.2034 -2.1867 19374TIP3 OH223226 1.870 8.876 12.393 -0.2032 0.1724 0.4341 19374TIP3 H123227 1.829 8.789 12.392 0.9919 -0.4132 0.6283 19374TIP3 H223228 1.812 8.928 12.449 0.5681 -1.3119 2.8035 19375TIP3 OH223229 7.023 11.355 2.036 0.2243 -0.1606 0.0625 19375TIP3 H123230 7.097 11.300 2.011 0.5140 -0.3972 1.3970 19375TIP3 H223231 7.057 11.444 2.035 -0.1021 -0.0155 -1.5593 19376TIP3 OH223232 0.515 11.170 13.150 0.1713 -0.1747 -0.5665 19376TIP3 H123233 0.598 11.191 13.108 0.3675 1.8612 0.6988 19376TIP3 H223234 0.539 11.142 13.238 -0.4621 0.8037 -0.0635 19377TIP3 OH223235 7.599 2.292 2.863 -0.1973 -0.5794 0.3269 19377TIP3 H123236 7.692 2.288 2.841 -0.6776 -2.0332 -1.6988 19377TIP3 H223237 7.577 2.204 2.893 -1.2282 -0.7426 -0.8021 19378TIP3 OH223238 6.897 5.580 1.448 -0.0425 -0.2599 -0.0210 19378TIP3 H123239 6.862 5.524 1.517 -0.1353 1.7785 1.6591 19378TIP3 H223240 6.928 5.658 1.493 -0.0409 1.1335 -2.2947 19379TIP3 OH223241 5.412 1.244 4.689 0.2294 -0.2330 0.3080 19379TIP3 H123242 5.333 1.190 4.699 -0.4224 0.8034 0.9736 19379TIP3 H223243 5.472 1.190 4.638 -0.4939 -1.4802 0.7394 19380TIP3 OH223244 5.778 5.721 10.551 -0.2253 0.2784 -0.1774 19380TIP3 H123245 5.824 5.638 10.562 1.5316 1.4683 2.4854 19380TIP3 H223246 5.685 5.696 10.544 0.1688 -1.8862 1.2145 19381TIP3 OH223247 0.674 7.564 13.730 -0.1133 0.8649 0.7765 19381TIP3 H123248 0.661 7.581 13.637 -0.9157 3.5971 1.3032 19381TIP3 H223249 0.759 7.521 13.735 -0.4318 -0.1244 -1.2534 19382TIP3 OH223250 7.236 11.422 0.719 -0.0113 0.3081 0.0908 19382TIP3 H123251 7.244 11.481 0.794 -1.3966 0.1886 0.3452 19382TIP3 H223252 7.176 11.354 0.748 0.3740 -0.3918 -0.7305 19383TIP3 OH223253 3.226 5.269 11.633 -0.4875 0.3216 -0.2370 19383TIP3 H123254 3.223 5.344 11.574 1.6730 1.2727 0.7830 19383TIP3 H223255 3.191 5.302 11.715 0.5174 0.2510 0.2317 19384TIP3 OH223256 12.124 11.250 1.529 0.4589 -0.1989 0.1893 19384TIP3 H123257 12.057 11.225 1.466 0.9346 -0.7147 -0.1246 19384TIP3 H223258 12.199 11.276 1.476 0.9406 -0.8400 0.5269 19385TIP3 OH223259 9.033 3.110 11.093 -0.4736 -0.1382 0.1408 19385TIP3 H123260 9.030 3.016 11.114 -0.0809 -0.4901 -1.2720 19385TIP3 H223261 8.960 3.147 11.143 -1.5800 -1.4551 -0.3969 19386TIP3 OH223262 0.030 6.675 4.546 -0.5034 -0.7941 -0.3274 19386TIP3 H123263 12.243 6.752 4.518 -0.7332 -0.6912 0.3204 19386TIP3 H223264 12.226 6.605 4.548 -1.0591 -0.3128 2.0957 19387TIP3 OH223265 11.655 0.277 3.778 0.3736 -0.1332 0.2826 19387TIP3 H123266 11.728 0.259 3.718 -0.0489 0.0750 -0.2972 19387TIP3 H223267 11.580 0.235 3.737 -0.0836 0.6915 0.2624 19388TIP3 OH223268 4.559 12.197 4.269 0.4872 -0.1706 0.0539 19388TIP3 H123269 4.470 12.165 4.250 -0.0883 2.1875 -1.7354 19388TIP3 H223270 4.607 12.183 4.187 1.1171 0.5685 0.2815 19389TIP3 OH223271 9.535 0.953 13.887 0.5300 -0.1013 -0.2375 19389TIP3 H123272 9.589 1.032 13.893 0.6546 -0.1765 -0.3610 19389TIP3 H223273 9.597 0.883 13.865 0.1335 0.1401 -2.3754 19390TIP3 OH223274 6.697 3.330 4.388 -0.4444 0.0070 0.2957 19390TIP3 H123275 6.698 3.420 4.419 0.0583 1.0630 -2.4931 19390TIP3 H223276 6.612 3.321 4.344 0.2116 -0.2385 -0.9865 19391TIP3 OH223277 5.187 1.259 10.800 0.3709 -0.1340 -0.1994 19391TIP3 H123278 5.265 1.288 10.752 -0.1057 -0.5383 -1.2278 19391TIP3 H223279 5.218 1.185 10.853 0.6035 -0.5462 -0.9001 19392TIP3 OH223280 5.852 7.762 13.148 0.6787 -0.0437 0.0181 19392TIP3 H123281 5.890 7.782 13.234 1.5014 -0.2229 -0.2987 19392TIP3 H223282 5.766 7.724 13.168 0.5254 0.6558 0.7338 19393TIP3 OH223283 7.428 2.806 2.756 -0.3022 0.0357 0.3192 19393TIP3 H123284 7.503 2.784 2.810 0.2132 -0.1554 -0.4523 19393TIP3 H223285 7.415 2.729 2.701 -1.7331 -0.3739 1.1584 19394TIP3 OH223286 1.097 11.237 13.756 -0.1482 -0.2426 0.3345 19394TIP3 H123287 1.119 11.321 13.797 0.3570 -0.4578 0.5174 19394TIP3 H223288 1.019 11.256 13.704 0.8667 0.7391 -0.8968 19395TIP3 OH223289 10.513 5.534 12.007 0.1658 0.5589 -0.0167 19395TIP3 H123290 10.481 5.548 11.917 0.4445 -0.2634 -0.2576 19395TIP3 H223291 10.568 5.455 12.000 1.1818 1.1941 0.6412 19396TIP3 OH223292 4.369 2.602 2.333 0.1964 0.1132 -0.2282 19396TIP3 H123293 4.447 2.547 2.325 0.4122 0.4153 -0.1807 19396TIP3 H223294 4.401 2.685 2.368 -0.4111 -0.4391 1.7929 19397TIP3 OH223295 7.054 6.219 0.727 -0.0814 0.4820 -0.0976 19397TIP3 H123296 7.048 6.226 0.822 -0.3950 -2.8500 0.2263 19397TIP3 H223297 7.145 6.192 0.711 0.2286 1.8785 -0.8691 19398TIP3 OH223298 9.219 6.173 2.225 -0.2780 -0.2800 -0.2783 19398TIP3 H123299 9.263 6.223 2.294 0.4308 -0.5323 -0.5387 19398TIP3 H223300 9.160 6.236 2.184 -0.4478 -0.0368 0.3286 19399TIP3 OH223301 2.534 9.404 12.413 -0.2072 -0.6996 -0.4533 19399TIP3 H123302 2.517 9.311 12.398 -0.2596 -0.7449 -0.1107 19399TIP3 H223303 2.501 9.421 12.502 -0.3852 -0.3080 -0.5893 19400TIP3 OH223304 4.894 1.289 0.589 -0.0286 -0.2145 0.4581 19400TIP3 H123305 4.833 1.216 0.576 -0.6519 0.4700 -0.5346 19400TIP3 H223306 4.932 1.304 0.503 0.1027 0.6255 0.6574 19401TIP3 OH223307 9.786 7.769 4.261 -0.5907 -0.3940 -0.6235 19401TIP3 H123308 9.852 7.712 4.221 -0.2658 -0.9420 0.6462 19401TIP3 H223309 9.716 7.774 4.196 -0.6125 -2.2264 -0.7804 19402TIP3 OH223310 0.886 7.104 1.899 0.0964 -0.0530 0.4012 19402TIP3 H123311 0.847 7.036 1.953 -0.7609 -1.3594 -1.7296 19402TIP3 H223312 0.968 7.066 1.866 0.4388 0.5817 0.4909 19403TIP3 OH223313 9.403 0.638 2.824 0.0977 0.1251 0.3756 19403TIP3 H123314 9.497 0.652 2.833 0.3942 -0.4467 -1.4639 19403TIP3 H223315 9.376 0.602 2.908 1.3730 0.9727 1.1826 19404TIP3 OH223316 2.035 12.164 2.983 -0.0071 0.1238 0.0974 19404TIP3 H123317 1.986 12.102 2.929 -1.1789 1.9915 -1.1286 19404TIP3 H223318 2.002 12.250 2.957 0.4115 1.2315 2.8126 19405TIP3 OH223319 9.806 1.446 3.050 0.0217 -0.5828 -0.4304 19405TIP3 H123320 9.809 1.524 2.994 1.0660 -1.3415 -1.4890 19405TIP3 H223321 9.845 1.474 3.132 -0.0757 0.1401 -0.6234 19406TIP3 OH223322 12.231 11.092 11.233 -0.1279 0.3614 0.4572 19406TIP3 H123323 12.201 11.002 11.221 -1.2411 1.0680 -3.8684 19406TIP3 H223324 12.150 11.143 11.242 0.3962 1.1176 0.9985 19407TIP3 OH223325 0.750 9.079 2.377 -0.1250 0.1145 0.7805 19407TIP3 H123326 0.822 9.032 2.420 0.8675 -0.2498 -1.1546 19407TIP3 H223327 0.725 9.022 2.304 -1.6084 0.7856 0.7321 19408TIP3 OH223328 11.278 10.117 12.372 -0.2092 -0.3307 -0.3855 19408TIP3 H123329 11.364 10.120 12.330 0.1609 0.7629 0.3982 19408TIP3 H223330 11.225 10.061 12.315 0.5846 0.2222 -1.7118 19409TIP3 OH223331 9.732 3.797 12.253 0.3267 0.3500 -0.6696 19409TIP3 H123332 9.638 3.811 12.242 -0.2525 -0.5899 2.1446 19409TIP3 H223333 9.744 3.703 12.240 1.2215 0.6932 -2.6532 19410TIP3 OH223334 12.166 5.518 3.787 0.1171 0.7147 0.1556 19410TIP3 H123335 12.079 5.478 3.791 -0.6164 2.2080 -0.3420 19410TIP3 H223336 12.170 5.576 3.863 -0.5909 3.0474 -1.4949 19411TIP3 OH223337 0.290 2.977 3.083 0.0638 0.1622 0.4094 19411TIP3 H123338 0.358 2.926 3.126 1.5485 0.3267 -1.5746 19411TIP3 H223339 0.310 2.968 2.990 -1.6947 1.5518 -0.1433 19412TIP3 OH223340 5.825 6.091 2.360 0.1266 0.3999 -0.1175 19412TIP3 H123341 5.867 6.132 2.435 -0.7548 -1.5498 1.5487 19412TIP3 H223342 5.731 6.101 2.377 -0.0866 -0.0262 -0.9780 19413TIP3 OH223343 3.909 3.053 2.602 -0.0894 -0.0033 -0.2405 19413TIP3 H123344 3.995 3.013 2.586 -0.7093 -2.4757 2.0522 19413TIP3 H223345 3.880 3.081 2.515 2.5024 -0.1222 -1.2497 19414TIP3 OH223346 9.760 9.194 0.380 0.8591 0.3656 -0.4213 19414TIP3 H123347 9.735 9.285 0.361 0.2611 -0.0687 -1.7845 19414TIP3 H223348 9.826 9.202 0.449 1.0116 1.8453 -0.7007 19415TIP3 OH223349 2.456 3.121 10.303 0.7532 0.2808 0.3167 19415TIP3 H123350 2.413 3.062 10.367 0.0097 1.0642 0.5585 19415TIP3 H223351 2.523 3.066 10.262 -0.0094 -0.7897 0.4350 19416TIP3 OH223352 6.407 5.422 0.274 -0.2183 0.1656 -0.5619 19416TIP3 H123353 6.377 5.460 0.192 -0.7296 1.7604 0.3196 19416TIP3 H223354 6.334 5.433 0.335 0.6110 0.2509 0.4628 19417TIP3 OH223355 3.586 4.693 9.724 0.5862 0.0814 0.0529 19417TIP3 H123356 3.568 4.612 9.772 0.1164 0.5984 0.7645 19417TIP3 H223357 3.596 4.760 9.792 1.2489 0.5770 -0.5152 19418TIP3 OH223358 5.786 4.971 2.409 -0.7283 0.0572 0.5152 19418TIP3 H123359 5.821 5.003 2.493 0.1133 0.4264 0.0278 19418TIP3 H223360 5.797 4.876 2.413 -0.0374 0.1382 0.5273 19419TIP3 OH223361 11.626 1.140 13.308 0.8674 -0.4514 0.0711 19419TIP3 H123362 11.561 1.080 13.272 -0.0940 1.0917 -0.9080 19419TIP3 H223363 11.696 1.084 13.340 0.1055 -2.0674 -0.9737 19420TIP3 OH223364 9.838 3.380 3.721 0.1998 0.3434 0.2413 19420TIP3 H123365 9.818 3.319 3.650 1.2282 0.5412 -0.2360 19420TIP3 H223366 9.880 3.327 3.788 1.4145 0.5652 -0.3208 19421TIP3 OH223367 10.311 9.153 0.416 0.3235 0.1358 -0.6385 19421TIP3 H123368 10.324 9.060 0.398 0.2713 0.0071 -0.0274 19421TIP3 H223369 10.217 9.161 0.432 0.4591 0.1325 0.1881 19422TIP3 OH223370 7.413 9.873 0.264 -0.4547 0.2342 -0.7480 19422TIP3 H123371 7.424 9.906 0.175 -0.8943 -1.5134 -1.4953 19422TIP3 H223372 7.321 9.891 0.284 -0.8510 -0.9786 -1.3770 19423TIP3 OH223373 11.489 0.227 0.961 -0.3351 0.3288 0.1760 19423TIP3 H123374 11.453 0.138 0.957 0.4613 0.0292 -2.3978 19423TIP3 H223375 11.512 0.239 1.053 -2.0847 -1.4392 0.9217 19424TIP3 OH223376 8.146 4.839 11.734 -0.2786 0.0348 -0.2440 19424TIP3 H123377 8.076 4.897 11.764 0.1982 0.5536 -0.1076 19424TIP3 H223378 8.158 4.777 11.806 0.8639 1.2764 0.6967 19425TIP3 OH223379 11.439 10.926 3.881 0.7096 0.7802 0.1830 19425TIP3 H123380 11.424 10.990 3.812 1.2643 -0.3425 -1.0353 19425TIP3 H223381 11.364 10.866 3.875 1.7352 -0.4708 -0.8341 19426TIP3 OH223382 11.407 4.287 10.563 -0.0549 0.0597 -0.3335 19426TIP3 H123383 11.476 4.293 10.629 -0.7458 -0.9692 0.5204 19426TIP3 H223384 11.408 4.372 10.519 1.9451 -0.0327 -0.5469 19427TIP3 OH223385 6.907 4.637 9.700 0.5655 0.0635 0.0117 19427TIP3 H123386 6.971 4.707 9.689 0.6471 -0.2046 -1.4539 19427TIP3 H223387 6.913 4.586 9.619 -0.1436 -1.0973 0.6587 19428TIP3 OH223388 3.584 6.593 0.767 -0.4196 -0.6952 -0.2175 19428TIP3 H123389 3.540 6.524 0.816 0.4100 -0.8549 0.3243 19428TIP3 H223390 3.554 6.674 0.808 0.4047 -0.8335 0.6892 19429TIP3 OH223391 7.419 1.590 10.006 0.0443 -0.6232 -0.2152 19429TIP3 H123392 7.488 1.648 9.974 0.1706 1.9457 3.9153 19429TIP3 H223393 7.465 1.519 10.050 -0.0771 -1.3503 -1.2201 19430TIP3 OH223394 0.931 6.522 0.264 0.2715 -0.3076 -0.1299 19430TIP3 H123395 0.870 6.516 0.190 -1.1466 -0.6261 1.0253 19430TIP3 H223396 0.944 6.432 0.292 0.5486 -0.1660 0.2057 19431TIP3 OH223397 8.952 6.718 11.279 -0.2930 -0.0171 0.7515 19431TIP3 H123398 8.875 6.675 11.242 0.3989 -0.7690 0.1650 19431TIP3 H223399 8.918 6.801 11.313 -1.4987 -0.6496 1.1667 19432TIP3 OH223400 6.875 8.155 10.747 0.2741 -0.3037 -0.0842 19432TIP3 H123401 6.928 8.140 10.825 -1.1016 1.3639 1.2571 19432TIP3 H223402 6.811 8.221 10.774 -0.2060 0.3860 -2.6685 19433TIP3 OH223403 3.767 6.165 3.423 -0.1900 0.3582 -0.0828 19433TIP3 H123404 3.842 6.150 3.366 -0.1533 -1.8456 0.4263 19433TIP3 H223405 3.785 6.113 3.501 -2.3838 -0.5840 -0.1075 19434TIP3 OH223406 7.678 3.287 13.019 -0.2374 -0.2260 0.3597 19434TIP3 H123407 7.659 3.379 13.001 -2.3100 -0.6386 0.2071 19434TIP3 H223408 7.623 3.265 13.093 0.7171 -1.2067 0.8034 19435TIP3 OH223409 10.914 7.667 10.453 0.4129 -0.2394 1.1555 19435TIP3 H123410 10.905 7.690 10.545 -2.8999 1.1506 0.6590 19435TIP3 H223411 10.823 7.660 10.422 1.4056 -0.5638 -2.0143 19436TIP3 OH223412 11.521 9.046 8.521 0.0118 -0.2101 0.0767 19436TIP3 H123413 11.497 8.989 8.448 1.1436 -0.3822 -0.1790 19436TIP3 H223414 11.616 9.051 8.517 -0.0212 1.1705 0.5012 19437TIP3 OH223415 5.921 8.771 14.204 -0.4712 -0.1321 -0.1973 19437TIP3 H123416 5.923 8.781 14.108 -0.8920 0.6585 -0.1362 19437TIP3 H223417 5.844 8.822 14.231 0.7926 1.3639 0.7507 19438TIP3 OH223418 6.392 10.126 9.685 0.7211 0.0946 0.4511 19438TIP3 H123419 6.455 10.064 9.720 1.3934 0.5978 0.1415 19438TIP3 H223420 6.322 10.071 9.649 1.7624 -0.5209 -0.7060 19439TIP3 OH223421 2.073 11.635 0.185 -0.2911 0.0712 -0.0686 19439TIP3 H123422 2.121 11.714 0.159 0.1184 -0.8488 -2.3177 19439TIP3 H223423 2.096 11.622 0.277 0.3702 2.0380 0.0810 19440TIP3 OH223424 8.221 3.834 10.104 -0.0153 -0.6908 0.1404 19440TIP3 H123425 8.265 3.774 10.165 1.9604 0.4254 -0.1173 19440TIP3 H223426 8.281 3.842 10.030 -3.1496 -3.5452 -3.1054 19441TIP3 OH223427 10.838 6.123 1.662 -0.0366 0.0815 0.5018 19441TIP3 H123428 10.760 6.073 1.640 -1.3678 2.0424 0.4462 19441TIP3 H223429 10.897 6.111 1.588 -1.2616 0.4091 -0.5483 19442TIP3 OH223430 6.027 8.767 8.846 0.0758 -0.0176 -0.1298 19442TIP3 H123431 6.045 8.734 8.758 0.4984 -1.2187 0.3898 19442TIP3 H223432 5.941 8.731 8.868 0.1067 0.0308 0.0680 19443TIP3 OH223433 7.779 10.346 2.599 0.1803 -0.6227 0.3563 19443TIP3 H123434 7.797 10.313 2.686 1.9261 -0.8743 -0.0573 19443TIP3 H223435 7.814 10.279 2.540 -1.2205 -0.5904 -0.5517 19444TIP3 OH223436 6.622 4.601 1.444 -0.0079 -0.4133 0.2283 19444TIP3 H123437 6.671 4.533 1.398 -0.5804 0.2490 -1.4197 19444TIP3 H223438 6.677 4.679 1.436 -0.2024 -0.2421 0.5310 19445TIP3 OH223439 4.165 9.453 12.687 0.3193 0.0365 -0.1457 19445TIP3 H123440 4.191 9.365 12.659 2.6106 1.2030 -2.0892 19445TIP3 H223441 4.240 9.484 12.738 -0.6970 0.6957 0.9921 19446TIP3 OH223442 10.247 5.668 0.898 0.5532 0.3997 0.6036 19446TIP3 H123443 10.198 5.748 0.916 -0.0749 0.4306 -1.0684 19446TIP3 H223444 10.251 5.623 0.982 -2.6449 0.2413 0.7650 19447TIP3 OH223445 11.479 7.942 2.430 0.0854 -0.3768 -0.9143 19447TIP3 H123446 11.490 7.967 2.338 0.5649 -0.0348 -0.7724 19447TIP3 H223447 11.385 7.948 2.446 -0.0602 -0.9296 -1.5149 19448TIP3 OH223448 4.324 9.043 0.196 0.2560 0.2267 -0.2703 19448TIP3 H123449 4.325 9.131 0.159 0.9419 0.3803 0.0992 19448TIP3 H223450 4.366 9.053 0.282 -0.4867 -0.2868 0.1727 19449TIP3 OH223451 3.095 10.870 10.339 -0.3418 -0.4534 -0.2157 19449TIP3 H123452 3.167 10.915 10.383 0.0616 -0.5974 -0.7229 19449TIP3 H223453 3.123 10.779 10.335 0.3870 -0.2023 -2.2131 19450TIP3 OH223454 7.235 1.482 2.643 -0.3642 0.0886 0.2049 19450TIP3 H123455 7.148 1.462 2.609 -0.5468 -2.1720 1.7894 19450TIP3 H223456 7.266 1.400 2.680 2.0196 1.1048 0.6601 19451TIP3 OH223457 7.356 0.821 9.114 -0.4947 0.1372 -0.5626 19451TIP3 H123458 7.325 0.911 9.107 -0.0506 0.2355 -1.3167 19451TIP3 H223459 7.299 0.771 9.055 -1.8026 -0.3745 1.0547 19452TIP3 OH223460 8.948 2.793 0.102 0.5433 -0.7837 -0.6293 19452TIP3 H123461 8.975 2.786 0.193 0.1496 -0.1925 -0.4655 19452TIP3 H223462 8.988 2.717 0.059 -1.1668 -2.3696 0.4830 19453TIP3 OH223463 1.873 4.445 11.319 0.4395 0.0610 -0.1189 19453TIP3 H123464 1.871 4.384 11.393 -1.2220 0.6284 0.3239 19453TIP3 H223465 1.905 4.527 11.357 -3.4710 1.3355 0.8241 19454TIP3 OH223466 7.711 2.053 11.573 0.2938 0.0237 0.1525 19454TIP3 H123467 7.721 2.077 11.665 3.3521 0.9547 -0.3115 19454TIP3 H223468 7.690 1.960 11.575 -0.4637 0.1890 1.7861 19455TIP3 OH223469 3.796 2.919 4.504 0.5521 0.8578 -0.1090 19455TIP3 H123470 3.850 2.896 4.580 -0.2054 2.3849 0.9237 19455TIP3 H223471 3.756 3.003 4.526 -0.3567 0.9419 -1.8595 19456TIP3 OH223472 11.977 3.603 0.018 0.3196 0.0794 0.5058 19456TIP3 H123473 12.047 3.555 14.208 -0.8189 -0.7007 -0.5392 19456TIP3 H223474 11.965 3.681 14.197 -1.0037 -0.8221 -0.5467 19457TIP3 OH223475 3.186 0.361 1.485 0.0387 0.0669 -0.3008 19457TIP3 H123476 3.136 0.414 1.547 -2.3005 -1.8978 -0.3609 19457TIP3 H223477 3.260 0.328 1.536 -1.4679 -0.9816 1.3045 19458TIP3 OH223478 10.247 7.352 2.629 0.9407 0.8444 -0.0922 19458TIP3 H123479 10.242 7.436 2.584 1.8611 0.9572 0.0010 19458TIP3 H223480 10.294 7.371 2.710 0.3810 0.4044 0.3450 19459TIP3 OH223481 8.474 3.896 1.570 0.0456 -0.4926 0.1645 19459TIP3 H123482 8.483 3.840 1.493 0.9326 -1.5493 0.9937 19459TIP3 H223483 8.424 3.843 1.632 -2.9579 1.3067 -0.5369 19460TIP3 OH223484 11.991 1.697 2.785 -0.1624 0.1458 0.2012 19460TIP3 H123485 12.045 1.733 2.855 1.1613 -0.6758 -0.3654 19460TIP3 H223486 12.023 1.740 2.705 -0.8587 0.1935 -0.0646 19461TIP3 OH223487 7.873 0.232 8.519 0.8653 -1.1538 0.0922 19461TIP3 H123488 7.874 0.221 8.424 4.1056 -3.5960 0.2242 19461TIP3 H223489 7.784 0.262 8.539 -0.1765 -1.2883 -3.5926 19462TIP3 OH223490 0.794 1.411 1.422 0.0835 0.5284 0.4671 19462TIP3 H123491 0.863 1.460 1.376 0.6231 -0.0765 0.6220 19462TIP3 H223492 0.832 1.324 1.436 -0.9501 -0.0210 -0.0308 19463TIP3 OH223493 4.237 0.154 10.862 -0.6934 -0.1287 -0.2956 19463TIP3 H123494 4.203 0.239 10.836 -0.3915 0.6781 1.6895 19463TIP3 H223495 4.332 0.168 10.871 -0.3751 -1.1996 -1.7453 19464TIP3 OH223496 9.693 1.913 1.011 -0.4456 -0.1054 -0.5454 19464TIP3 H123497 9.702 1.884 1.101 -4.0460 -0.6790 -0.2096 19464TIP3 H223498 9.657 1.837 0.965 -0.0958 0.6435 -2.1329 19465TIP3 OH223499 2.660 9.418 3.176 -0.1455 -0.2905 -0.8640 19465TIP3 H123500 2.708 9.442 3.097 -1.7757 -0.7824 -2.0663 19465TIP3 H223501 2.609 9.341 3.151 -0.7463 -0.4215 0.6503 19466TIP3 OH223502 5.204 1.946 12.590 -0.1566 0.2439 -0.1428 19466TIP3 H123503 5.229 1.890 12.663 -0.5968 -0.9027 -0.8475 19466TIP3 H223504 5.279 2.004 12.578 1.7456 -2.2227 -1.3357 19467TIP3 OH223505 11.169 11.305 13.578 0.0591 -0.0808 -0.1802 19467TIP3 H123506 11.174 11.210 13.566 -2.0591 -0.4430 1.2618 19467TIP3 H223507 11.153 11.340 13.491 1.6334 -0.9259 -0.8537 19468TIP3 OH223508 6.685 3.468 2.979 0.0911 -0.7607 -0.0909 19468TIP3 H123509 6.757 3.458 3.041 1.4603 -0.5635 -1.5788 19468TIP3 H223510 6.719 3.433 2.896 -1.6726 -1.0406 -0.7427 19469TIP3 OH223511 12.132 6.576 0.310 0.5150 -0.4909 -0.0306 19469TIP3 H123512 12.193 6.590 0.382 0.2877 -1.3670 0.3470 19469TIP3 H223513 12.185 6.582 0.231 0.9093 -0.2759 0.2512 19470TIP3 OH223514 5.540 5.950 3.041 -0.7495 -0.0707 0.1967 19470TIP3 H123515 5.495 5.870 3.013 -0.5313 0.0253 -0.4410 19470TIP3 H223516 5.630 5.939 3.009 -0.8621 0.6834 -0.4147 19471TIP3 OH223517 9.754 8.445 1.048 0.8954 -0.0784 -0.1676 19471TIP3 H123518 9.792 8.385 1.112 -0.5949 -1.5718 -0.6163 19471TIP3 H223519 9.758 8.396 0.965 -0.2433 0.4791 -0.5622 19472TIP3 OH223520 4.539 6.845 2.056 0.3054 -0.3186 -0.2656 19472TIP3 H123521 4.474 6.788 2.097 -0.6098 -0.6372 -2.0652 19472TIP3 H223522 4.568 6.903 2.126 -3.0853 0.8919 0.3090 19473TIP3 OH223523 6.110 4.517 11.335 -0.3740 -0.4194 0.5636 19473TIP3 H123524 6.083 4.591 11.281 1.2187 2.2040 3.0711 19473TIP3 H223525 6.052 4.521 11.411 -0.5891 -2.1564 0.5372 19474TIP3 OH223526 10.048 0.970 12.627 -0.1445 0.2820 -0.4908 19474TIP3 H123527 10.027 0.877 12.633 0.7533 0.0776 -0.2868 19474TIP3 H223528 10.143 0.971 12.611 -0.5209 1.0861 -3.0481 19475TIP3 OH223529 8.600 6.756 0.794 0.8178 -0.0717 0.2677 19475TIP3 H123530 8.672 6.803 0.753 1.6168 -0.5850 1.0577 19475TIP3 H223531 8.570 6.695 0.726 0.2728 1.0260 -0.4954 19476TIP3 OH223532 8.250 0.126 5.412 -0.8530 0.0539 0.6910 19476TIP3 H123533 8.210 0.106 5.496 -0.5727 -0.6556 0.6561 19476TIP3 H223534 8.246 0.044 5.362 0.8916 -0.1396 0.7922 19477TIP3 OH223535 9.801 2.865 10.070 -0.3213 0.3102 -1.2238 19477TIP3 H123536 9.714 2.832 10.050 0.0680 -0.2322 -2.1257 19477TIP3 H223537 9.829 2.908 9.988 -0.3232 1.8112 -0.4783 19478TIP3 OH223538 4.025 1.216 13.301 0.1218 0.2544 -0.2037 19478TIP3 H123539 4.111 1.192 13.335 0.1087 0.1300 -0.2567 19478TIP3 H223540 3.963 1.169 13.357 0.1086 -0.2203 -0.6014 19479TIP3 OH223541 6.934 11.044 13.936 0.2461 0.2424 -0.6123 19479TIP3 H123542 6.965 11.131 13.960 1.3413 -0.0085 -1.0592 19479TIP3 H223543 6.981 10.985 13.996 -0.3174 -0.0665 -0.4629 19480TIP3 OH223544 2.524 0.838 13.410 -0.0207 0.1634 0.2390 19480TIP3 H123545 2.539 0.747 13.439 0.9146 -0.1747 -1.1989 19480TIP3 H223546 2.577 0.890 13.470 0.0010 -0.3128 0.6431 19481TIP3 OH223547 0.515 4.493 1.108 0.1794 0.1331 0.3340 19481TIP3 H123548 0.505 4.455 1.195 0.3366 1.3070 0.8892 19481TIP3 H223549 0.479 4.428 1.048 0.8591 -1.0749 1.1924 19482TIP3 OH223550 7.109 8.375 4.334 -0.3947 0.3869 -0.8235 19482TIP3 H123551 7.095 8.304 4.271 1.2940 -0.7038 -0.0558 19482TIP3 H223552 7.184 8.424 4.299 0.1035 0.1973 -0.0684 19483TIP3 OH223553 0.776 10.616 4.555 -0.3763 -0.7113 -0.4520 19483TIP3 H123554 0.817 10.692 4.514 2.3922 -0.6453 2.0910 19483TIP3 H223555 0.689 10.612 4.516 0.1687 2.3623 -2.3496 19484TIP3 OH223556 1.193 3.794 11.662 -0.3450 -0.6588 -0.9998 19484TIP3 H123557 1.155 3.707 11.651 0.9607 -1.5287 0.9189 19484TIP3 H223558 1.117 3.853 11.666 -1.3662 -1.9741 -0.3416 19485TIP3 OH223559 5.245 11.213 13.039 -0.0814 0.4630 -0.4326 19485TIP3 H123560 5.181 11.153 13.001 0.8714 -0.9311 0.0783 19485TIP3 H223561 5.193 11.274 13.091 -1.0798 0.0067 -0.8784 19486TIP3 OH223562 10.350 2.150 13.403 0.3026 0.0819 0.5157 19486TIP3 H123563 10.282 2.141 13.336 0.4891 0.4161 0.2801 19486TIP3 H223564 10.421 2.095 13.371 0.9863 1.4207 -0.3366 19487TIP3 OH223565 4.701 9.046 0.850 0.2003 0.1862 0.5958 19487TIP3 H123566 4.686 9.119 0.910 0.3133 0.2573 0.5359 19487TIP3 H223567 4.628 9.050 0.788 0.2886 0.3363 0.5028 19488TIP3 OH223568 11.859 5.870 14.084 0.1081 0.3651 -0.0384 19488TIP3 H123569 11.794 5.910 14.027 2.3414 0.6857 -2.5600 19488TIP3 H223570 11.850 5.776 14.067 0.0039 0.3782 -0.0561 19489TIP3 OH223571 0.318 0.012 12.610 0.0643 -0.2192 -0.1387 19489TIP3 H123572 0.245 0.029 12.669 -0.5926 -2.1041 -0.3236 19489TIP3 H223573 0.293 0.055 12.528 0.5860 1.6789 0.6602 19490TIP3 OH223574 4.705 11.825 9.564 0.5399 -0.3364 -0.4503 19490TIP3 H123575 4.628 11.799 9.615 1.3902 0.8689 1.5558 19490TIP3 H223576 4.701 11.921 9.564 2.3958 -0.2345 0.2879 19491TIP3 OH223577 3.469 10.839 13.570 -0.8620 0.5252 -0.1802 19491TIP3 H123578 3.511 10.790 13.640 -0.6805 0.9891 0.0391 19491TIP3 H223579 3.380 10.805 13.566 -1.1498 1.1291 0.8828 19492TIP3 OH223580 3.656 8.938 3.378 0.4622 -0.5936 0.3695 19492TIP3 H123581 3.712 8.879 3.328 -1.0114 -0.9121 -0.9760 19492TIP3 H223582 3.655 9.019 3.327 -1.4349 -1.0806 -0.4397 19493TIP3 OH223583 1.877 2.042 0.126 0.3040 -0.1642 -0.9114 19493TIP3 H123584 1.811 2.056 0.058 0.0015 -1.0641 -0.8146 19493TIP3 H223585 1.838 2.077 0.206 0.1122 -0.3263 -0.9352 19494TIP3 OH223586 11.071 6.637 12.986 -0.2373 -0.6755 0.2089 19494TIP3 H123587 11.098 6.685 12.908 0.6933 -0.5217 0.6078 19494TIP3 H223588 11.149 6.587 13.011 0.4452 1.3958 2.6396 19495TIP3 OH223589 8.495 11.723 12.237 0.4201 0.0503 -0.0722 19495TIP3 H123590 8.562 11.723 12.305 0.5769 -1.8578 -0.1718 19495TIP3 H223591 8.444 11.802 12.254 -0.0479 -0.7475 2.8247 19496TIP3 OH223592 12.002 10.430 10.838 0.6916 -0.0471 0.3850 19496TIP3 H123593 11.946 10.471 10.772 -0.3830 -1.0129 0.6512 19496TIP3 H223594 12.046 10.359 10.792 1.1346 0.2498 0.3492 19497TIP3 OH223595 1.903 5.321 9.553 0.2875 -0.1551 0.1289 19497TIP3 H123596 1.941 5.389 9.497 1.5114 1.1628 2.3869 19497TIP3 H223597 1.976 5.292 9.608 -0.8193 -1.4100 0.9935 19498TIP3 OH223598 1.937 9.252 13.409 0.1940 0.3013 0.3633 19498TIP3 H123599 1.866 9.201 13.372 1.0837 -1.2957 0.7877 19498TIP3 H223600 1.996 9.188 13.448 2.3585 1.4742 -0.7886 19499TIP3 OH223601 0.329 10.768 10.165 0.2630 -0.0536 -0.6577 19499TIP3 H123602 0.290 10.717 10.236 2.1636 -0.6065 0.0574 19499TIP3 H223603 0.336 10.707 10.092 3.2691 -1.2147 0.4421 19500TIP3 OH223604 6.460 9.360 0.054 -0.6496 0.6629 0.8080 19500TIP3 H123605 6.456 9.417 0.131 0.9495 0.6226 0.9456 19500TIP3 H223606 6.552 9.362 0.028 -1.0912 0.3249 -0.8489 19501TIP3 OH223607 4.475 11.291 13.778 -0.5907 0.2972 0.2968 19501TIP3 H123608 4.530 11.219 13.748 -0.9063 -0.6265 1.7963 19501TIP3 H223609 4.408 11.248 13.832 -0.2452 1.7708 2.0016 19502TIP3 OH223610 5.855 0.558 0.205 -0.5638 0.5218 -0.2818 19502TIP3 H123611 5.882 0.649 0.188 -0.8794 0.8705 0.9935 19502TIP3 H223612 5.785 0.542 0.142 0.7587 0.4989 -1.8139 19503TIP3 OH223613 9.908 7.552 10.554 0.0635 -0.7968 0.3581 19503TIP3 H123614 9.874 7.639 10.574 -0.6980 -0.8202 -0.7325 19503TIP3 H223615 9.867 7.494 10.619 -2.5768 -0.9228 -1.2678 19504TIP3 OH223616 0.681 2.035 10.711 -0.1102 -0.0661 0.6119 19504TIP3 H123617 0.700 1.948 10.747 0.3874 -0.0614 0.3714 19504TIP3 H223618 0.738 2.094 10.760 0.6564 -0.0769 -0.2530 19505TIP3 OH223619 7.686 0.870 11.141 -0.3204 0.0633 -0.7040 19505TIP3 H123620 7.626 0.922 11.088 -1.6794 0.7679 1.3991 19505TIP3 H223621 7.643 0.785 11.149 -0.9057 0.4539 0.5072 19506TIP3 OH223622 7.377 0.328 0.012 0.3906 0.3252 0.2194 19506TIP3 H123623 7.468 0.303 0.025 0.0555 0.1552 2.8198 19506TIP3 H223624 7.341 0.260 14.188 1.8300 0.3666 -0.7906 19507TIP3 OH223625 9.687 6.469 12.250 0.2826 -0.7248 -0.2395 19507TIP3 H123626 9.701 6.383 12.211 -0.0828 -1.2941 0.8248 19507TIP3 H223627 9.718 6.460 12.340 1.1925 0.5722 -0.4022 19508TIP3 OH223628 3.136 3.147 12.212 0.2283 0.8864 -0.0371 19508TIP3 H123629 3.097 3.108 12.134 -0.1499 0.1051 0.5313 19508TIP3 H223630 3.067 3.204 12.248 0.4993 1.4647 -0.4189 19509TIP3 OH223631 10.467 10.610 0.109 0.1078 -0.1237 0.1385 19509TIP3 H123632 10.434 10.581 0.024 1.7560 0.6940 -0.8261 19509TIP3 H223633 10.537 10.549 0.130 0.3204 0.2283 0.4788 19510TIP3 OH223634 8.656 12.110 2.340 0.8407 0.3009 0.7645 19510TIP3 H123635 8.600 12.161 2.398 -2.8330 0.3935 -2.5073 19510TIP3 H223636 8.668 12.027 2.386 -0.9197 0.7535 2.1691 19511TIP3 OH223637 3.925 7.880 12.192 0.0573 0.0948 0.2747 19511TIP3 H123638 3.932 7.789 12.163 -1.8923 -0.2722 0.7658 19511TIP3 H223639 3.852 7.880 12.254 -0.2621 2.0599 -0.0216 19512TIP3 OH223640 5.693 9.878 1.501 -0.2334 -0.0922 -0.1831 19512TIP3 H123641 5.687 9.969 1.471 1.7891 0.2876 0.4335 19512TIP3 H223642 5.661 9.880 1.591 -0.4330 -0.0528 -0.2534 19513TIP3 OH223643 11.954 1.263 9.082 -0.7714 -0.0589 0.3591 19513TIP3 H123644 11.904 1.190 9.046 -0.4113 -0.3344 0.4110 19513TIP3 H223645 11.989 1.308 9.005 1.0491 -1.3806 0.3444 19514TIP3 OH223646 6.024 1.441 5.827 -0.2127 -0.0931 0.0391 19514TIP3 H123647 5.942 1.438 5.876 -1.2534 0.0413 -1.6263 19514TIP3 H223648 6.088 1.398 5.885 -1.1243 0.9245 1.8998 19515TIP3 OH223649 0.042 10.273 10.825 0.1536 -0.3785 -0.5446 19515TIP3 H123650 0.078 10.301 10.909 1.8667 -0.7939 -1.0810 19515TIP3 H223651 0.119 10.269 10.767 -0.7156 -1.7648 -1.6723 19516TIP3 OH223652 6.701 9.867 1.162 0.2729 0.1149 0.0251 19516TIP3 H123653 6.716 9.951 1.118 1.3835 -0.5873 -1.0297 19516TIP3 H223654 6.689 9.805 1.090 1.5127 -0.9603 0.7003 19517TIP3 OH223655 0.350 7.773 10.390 -0.3001 0.2236 0.4973 19517TIP3 H123656 0.399 7.740 10.315 -0.6524 0.2624 0.2455 19517TIP3 H223657 0.268 7.723 10.389 0.5119 -1.2417 2.0591 19518TIP3 OH223658 8.176 9.143 11.969 0.6659 -0.0702 -0.1454 19518TIP3 H123659 8.095 9.104 12.001 0.8918 0.8818 1.7448 19518TIP3 H223660 8.240 9.072 11.973 0.3325 -0.3603 0.0642 19519TIP3 OH223661 10.496 0.983 11.685 -0.0091 -0.0748 -0.0491 19519TIP3 H123662 10.506 1.050 11.753 1.5219 -0.4901 0.1771 19519TIP3 H223663 10.550 1.015 11.613 -1.0754 0.0200 -0.8295 19520TIP3 OH223664 11.150 10.360 1.871 0.4550 0.1837 1.0300 19520TIP3 H123665 11.093 10.290 1.905 1.5830 -2.1218 -1.4049 19520TIP3 H223666 11.203 10.386 1.945 -0.6836 -0.8363 2.2630 19521TIP3 OH223667 10.568 7.019 8.539 -0.1397 -0.4019 -0.7424 19521TIP3 H123668 10.578 7.094 8.481 0.7511 0.3635 0.3506 19521TIP3 H223669 10.477 6.991 8.528 -0.8039 1.5075 -0.3879 19522TIP3 OH223670 8.073 5.852 14.002 0.9130 0.4170 -0.7186 19522TIP3 H123671 8.137 5.784 13.980 -0.8010 -1.5959 0.1574 19522TIP3 H223672 8.104 5.888 14.084 1.2327 -0.1361 -0.5898 19523TIP3 OH223673 10.663 3.734 11.640 -0.3795 0.1576 -0.1668 19523TIP3 H123674 10.568 3.732 11.637 -0.5044 2.5948 -0.3175 19523TIP3 H223675 10.685 3.711 11.731 -1.1123 -0.1949 -0.0765 19524TIP3 OH223676 2.712 8.701 3.003 -0.3628 0.5176 0.0586 19524TIP3 H123677 2.759 8.775 3.043 0.9843 -0.4674 0.3850 19524TIP3 H223678 2.634 8.690 3.058 0.4901 0.4070 1.3075 19525TIP3 OH223679 0.562 10.688 5.507 -0.5250 -0.2044 -0.0864 19525TIP3 H123680 0.501 10.762 5.501 -0.3358 0.0159 0.6549 19525TIP3 H223681 0.532 10.627 5.439 -0.4272 0.7329 -0.9950 19526TIP3 OH223682 3.009 11.648 1.892 -0.4076 0.3417 0.5238 19526TIP3 H123683 2.917 11.656 1.865 -0.7698 -0.9902 1.2944 19526TIP3 H223684 3.058 11.690 1.821 -1.4900 -0.7224 -0.9230 19527TIP3 OH223685 2.816 2.525 4.313 -0.1653 0.6039 0.0608 19527TIP3 H123686 2.759 2.602 4.320 -0.3606 0.5307 -0.6514 19527TIP3 H223687 2.823 2.509 4.219 -1.3427 -1.1409 0.2185 19528TIP3 OH223688 7.221 3.454 4.102 -0.1987 -0.2215 0.2092 19528TIP3 H123689 7.192 3.499 4.182 0.2536 0.5233 -0.0386 19528TIP3 H223690 7.286 3.390 4.132 -0.7502 -0.6320 0.5493 19529TIP3 OH223691 8.079 1.627 1.857 -0.0252 -0.2818 -0.2174 19529TIP3 H123692 8.172 1.615 1.837 -0.3219 -0.3784 -1.6357 19529TIP3 H223693 8.056 1.710 1.817 -0.3272 0.2751 1.0465 19530TIP3 OH223694 9.431 9.159 11.438 0.6042 -0.0774 0.3113 19530TIP3 H123695 9.338 9.151 11.462 0.7089 -0.1152 0.6991 19530TIP3 H223696 9.451 9.076 11.395 0.1872 0.3246 -0.6969 19531TIP3 OH223697 5.523 8.745 13.104 -0.1732 0.0161 -0.2494 19531TIP3 H123698 5.428 8.742 13.110 -0.1792 -0.5633 -0.5726 19531TIP3 H223699 5.546 8.673 13.044 0.6322 -1.4421 1.7065 19532TIP3 OH223700 5.073 6.165 12.552 0.0256 -0.2044 0.4162 19532TIP3 H123701 5.151 6.124 12.516 -0.4377 -0.6232 -0.1313 19532TIP3 H223702 5.013 6.092 12.570 0.6982 -0.1569 3.2615 19533TIP3 OH223703 11.279 7.541 4.604 0.3520 -0.1744 -0.0038 19533TIP3 H123704 11.184 7.531 4.598 0.2449 1.0919 -0.9406 19533TIP3 H223705 11.298 7.537 4.698 -0.8598 1.2642 0.3318 19534TIP3 OH223706 8.952 7.136 11.650 -0.1386 0.5361 0.2943 19534TIP3 H123707 8.989 7.093 11.727 -0.4110 -0.7927 -0.2933 19534TIP3 H223708 9.010 7.111 11.578 -0.5071 0.8616 -0.1186 19535TIP3 OH223709 1.145 5.053 1.952 -0.1647 0.4737 0.3003 19535TIP3 H123710 1.099 5.005 1.883 2.6421 0.5201 -1.8112 19535TIP3 H223711 1.170 4.985 2.015 0.2095 -0.1787 -0.5322 19536TIP3 OH223712 1.444 9.077 11.739 -0.1650 0.3769 0.1556 19536TIP3 H123713 1.523 9.096 11.688 0.0598 0.2190 0.4425 19536TIP3 H223714 1.417 9.162 11.774 -0.2023 0.4535 -0.0612 19537TIP3 OH223715 10.938 9.285 10.980 0.2729 -0.4891 0.5441 19537TIP3 H123716 10.904 9.230 10.910 -1.4209 1.2378 -0.0531 19537TIP3 H223717 10.879 9.360 10.984 2.7331 1.5626 1.0111 19538TIP3 OH223718 11.161 6.558 2.987 -0.0728 0.9563 1.1749 19538TIP3 H123719 11.070 6.561 2.957 0.2402 0.5250 0.1322 19538TIP3 H223720 11.211 6.600 2.918 0.4729 1.7223 2.0091 19539TIP3 OH223721 4.507 7.110 2.647 -0.1576 -0.2683 -0.4019 19539TIP3 H123722 4.450 7.052 2.699 0.1432 -0.0409 0.1879 19539TIP3 H223723 4.481 7.198 2.673 -0.0673 -0.1521 -0.7108 19540TIP3 OH223724 3.358 8.096 10.274 -0.0461 0.6868 -0.0513 19540TIP3 H123725 3.384 8.163 10.338 -0.9326 -0.1660 1.2555 19540TIP3 H223726 3.281 8.133 10.232 -2.0052 -0.3814 2.3383 19541TIP3 OH223727 10.311 5.282 0.485 -0.0196 0.2559 -0.8374 19541TIP3 H123728 10.302 5.235 0.568 -1.6668 0.5701 -0.8087 19541TIP3 H223729 10.405 5.298 0.477 0.5377 -2.3722 -0.5077 19542TIP3 OH223730 6.164 5.830 14.228 -0.3773 0.2806 -0.3408 19542TIP3 H123731 6.129 5.771 14.161 0.9730 -0.8335 -0.1043 19542TIP3 H223732 6.237 5.782 0.034 -0.3106 1.4344 1.0475 19543TIP3 OH223733 1.314 11.853 13.795 -0.0570 -0.2682 -0.1340 19543TIP3 H123734 1.342 11.813 13.878 0.4162 -0.0924 -0.2098 19543TIP3 H223735 1.394 11.860 13.743 -0.3436 -0.3204 -0.5870 19544TIP3 OH223736 11.585 4.386 0.764 0.0607 0.3586 0.0669 19544TIP3 H123737 11.530 4.389 0.685 0.3305 -1.4515 -0.2434 19544TIP3 H223738 11.670 4.354 0.733 0.5312 0.7321 0.9317 19545TIP3 OH223739 7.572 5.988 6.890 -0.4131 0.4559 0.0229 19545TIP3 H123740 7.607 5.902 6.867 0.6298 0.7758 0.3667 19545TIP3 H223741 7.480 5.971 6.912 -0.2998 -0.5184 -0.2184 19546TIP3 OH223742 9.442 7.611 2.292 -0.5633 0.2676 -0.0080 19546TIP3 H123743 9.469 7.697 2.325 -1.2067 1.2926 -1.9954 19546TIP3 H223744 9.516 7.553 2.311 0.6825 1.7038 -0.3363 19547TIP3 OH223745 6.990 6.119 14.097 0.4603 0.2149 0.3691 19547TIP3 H123746 6.977 6.194 14.038 1.0153 2.6556 3.0890 19547TIP3 H223747 7.050 6.062 14.050 -1.7829 0.2030 -2.8087 19548TIP3 OH223748 5.303 10.188 4.282 -0.6981 0.1375 -0.3562 19548TIP3 H123749 5.397 10.184 4.269 -0.1737 0.6951 2.5517 19548TIP3 H223750 5.266 10.155 4.200 1.9669 0.5486 -1.8513 19549TIP3 OH223751 0.722 10.016 5.730 0.3869 0.4661 -0.0976 19549TIP3 H123752 0.715 9.934 5.682 1.1296 -0.5533 1.4747 19549TIP3 H223753 0.640 10.062 5.711 -0.0508 -0.6291 -0.9621 19550TIP3 OH223754 4.488 5.068 11.495 -0.7405 -0.8028 0.7841 19550TIP3 H123755 4.520 5.002 11.433 -0.2729 0.0951 0.0480 19550TIP3 H223756 4.393 5.064 11.485 -0.6751 -0.6529 -0.0323 19551TIP3 OH223757 8.371 3.782 11.740 0.7513 -0.2447 -0.0599 19551TIP3 H123758 8.278 3.806 11.747 0.7603 -0.6127 2.0677 19551TIP3 H223759 8.408 3.846 11.679 -1.0054 -0.5012 -1.4907 19552TIP3 OH223760 2.649 4.673 8.803 0.5415 -0.2382 -0.0950 19552TIP3 H123761 2.660 4.590 8.850 -1.4236 -0.2343 0.4301 19552TIP3 H223762 2.707 4.665 8.727 1.9478 -1.2280 1.0225 19553TIP3 OH223763 2.133 10.854 12.128 0.0778 -0.1406 -0.2057 19553TIP3 H123764 2.174 10.933 12.092 1.3495 -0.2309 0.9772 19553TIP3 H223765 2.105 10.879 12.215 1.2465 -1.1994 0.5095 19554TIP3 OH223766 4.500 1.573 5.657 0.5972 0.7791 0.1538 19554TIP3 H123767 4.458 1.557 5.742 0.4101 0.1165 -0.0592 19554TIP3 H223768 4.543 1.658 5.668 -0.0198 1.0384 0.6791 19555TIP3 OH223769 8.543 0.284 0.965 -0.3534 -0.4810 -0.2588 19555TIP3 H123770 8.523 0.277 1.059 0.3198 -0.5256 -0.1184 19555TIP3 H223771 8.638 0.282 0.960 -0.3988 -1.1752 -1.0045 19556TIP3 OH223772 10.625 2.938 4.510 -0.9831 0.0505 -0.9273 19556TIP3 H123773 10.685 2.997 4.557 0.5612 -1.9204 -0.2753 19556TIP3 H223774 10.644 2.953 4.418 0.1341 -0.1270 -0.7430 19557TIP3 OH223775 7.547 1.682 9.525 0.0163 0.0670 -0.4283 19557TIP3 H123776 7.586 1.712 9.443 -0.2139 1.3896 -0.0779 19557TIP3 H223777 7.533 1.588 9.512 2.8972 -0.3948 -0.7091 19558TIP3 OH223778 12.222 11.615 11.374 0.3387 0.4905 -0.6767 19558TIP3 H123779 12.197 11.673 11.446 -0.3482 1.4220 -1.6344 19558TIP3 H223780 12.181 11.654 11.297 0.7431 -0.6995 -1.5145 19559TIP3 OH223781 4.304 2.141 3.275 -0.1978 -0.1638 -0.1542 19559TIP3 H123782 4.209 2.135 3.276 -0.1538 -2.2265 2.2650 19559TIP3 H223783 4.323 2.219 3.328 -0.5411 0.0629 -0.3622 19560TIP3 OH223784 0.282 2.549 0.354 0.3813 -0.1447 0.1466 19560TIP3 H123785 0.360 2.598 0.378 -0.6087 0.4528 2.3835 19560TIP3 H223786 0.303 2.458 0.373 0.1275 0.1591 2.0976 19561TIP3 OH223787 7.229 2.444 2.892 -0.3295 -0.6158 0.1832 19561TIP3 H123788 7.235 2.364 2.840 2.6638 -0.0808 -0.4973 19561TIP3 H223789 7.248 2.416 2.981 1.2019 -0.6596 -0.1277 19562TIP3 OH223790 3.228 1.283 10.829 0.7780 0.4451 -0.0608 19562TIP3 H123791 3.168 1.210 10.845 0.8255 0.8742 2.5901 19562TIP3 H223792 3.314 1.250 10.856 1.9928 -0.2753 -4.1077 19563TIP3 OH223793 8.651 6.992 0.253 -0.1045 0.0421 -0.6638 19563TIP3 H123794 8.699 6.937 0.192 -0.5180 -0.8972 -0.1635 19563TIP3 H223795 8.618 7.065 0.200 0.4028 -0.2187 -1.3454 19564TIP3 OH223796 8.059 9.553 13.949 0.3092 -0.0446 0.3251 19564TIP3 H123797 8.035 9.525 14.037 2.2308 -0.3482 0.7977 19564TIP3 H223798 8.052 9.649 13.951 3.0364 0.2015 1.7290 19565TIP3 OH223799 1.283 2.435 4.095 0.5442 -0.2620 -0.2674 19565TIP3 H123800 1.265 2.508 4.037 0.7837 1.1688 1.3898 19565TIP3 H223801 1.376 2.443 4.116 0.2347 -0.1280 1.1143 19566TIP3 OH223802 4.172 8.380 10.450 -0.0707 0.1634 -0.1887 19566TIP3 H123803 4.258 8.419 10.470 -0.5428 0.9803 0.2999 19566TIP3 H223804 4.143 8.426 10.371 -0.8517 1.1945 0.6698 19567TIP3 OH223805 2.283 10.710 3.567 -0.0942 0.5235 -0.2324 19567TIP3 H123806 2.264 10.781 3.506 1.3674 0.1135 -1.2213 19567TIP3 H223807 2.284 10.631 3.513 -0.2739 -0.0646 0.5935 19568TIP3 OH223808 2.195 2.381 3.919 0.4247 -0.3329 0.3579 19568TIP3 H123809 2.167 2.295 3.952 -1.5810 0.6046 1.2467 19568TIP3 H223810 2.161 2.384 3.830 2.2220 -1.2038 -0.4007 19569TIP3 OH223811 2.741 10.694 12.697 -0.4959 -0.0817 -0.7387 19569TIP3 H123812 2.719 10.787 12.698 2.3434 0.7584 -2.6220 19569TIP3 H223813 2.709 10.661 12.781 -0.7945 2.8041 0.4056 19570TIP3 OH223814 8.268 3.454 4.169 0.1914 -0.1922 -0.2770 19570TIP3 H123815 8.316 3.528 4.205 0.5304 -1.7609 2.7599 19570TIP3 H223816 8.177 3.470 4.193 -0.2209 0.5899 -2.1686 19571TIP3 OH223817 9.068 12.132 11.215 -0.0432 -0.0837 -0.4457 19571TIP3 H123818 8.996 12.086 11.171 0.1240 0.7085 -1.5940 19571TIP3 H223819 9.042 12.133 11.307 -1.2517 -0.2835 -0.7604 19572TIP3 OH223820 10.401 9.977 0.049 0.6254 -0.1465 0.7037 19572TIP3 H123821 10.379 9.918 14.209 2.2848 1.5352 -1.2953 19572TIP3 H223822 10.318 9.995 0.092 -0.2490 -2.0595 -0.0809 19573TIP3 OH223823 9.928 10.514 5.259 0.5314 -0.2020 -0.2162 19573TIP3 H123824 9.975 10.578 5.205 0.0591 0.1403 -0.2326 19573TIP3 H223825 9.948 10.429 5.220 0.5966 -0.0003 -0.6261 19574TIP3 OH223826 8.947 6.775 14.096 0.0524 -0.4557 0.0315 19574TIP3 H123827 9.026 6.722 14.107 -0.9563 -2.1496 -0.5622 19574TIP3 H223828 8.957 6.817 14.011 -0.5141 -2.2324 -0.9659 19575TIP3 OH223829 0.518 8.200 11.382 -0.2653 0.1644 0.5313 19575TIP3 H123830 0.424 8.215 11.397 -0.0802 1.7332 0.2842 19575TIP3 H223831 0.556 8.288 11.378 1.1953 -0.4442 0.4262 19576TIP3 OH223832 9.219 0.722 3.068 0.0945 0.0615 0.1957 19576TIP3 H123833 9.131 0.753 3.046 -0.2721 0.4317 1.9781 19576TIP3 H223834 9.205 0.644 3.122 0.9160 -0.7298 -0.6972 19577TIP3 OH223835 1.964 5.583 12.770 -0.3756 -0.0732 -0.0895 19577TIP3 H123836 2.002 5.658 12.817 -2.7223 0.7356 0.6534 19577TIP3 H223837 1.963 5.512 12.835 -0.8609 0.1504 0.1527 19578TIP3 OH223838 4.242 5.160 14.046 0.8063 -0.6511 0.0641 19578TIP3 H123839 4.266 5.093 13.982 2.0158 -0.2398 0.0656 19578TIP3 H223840 4.242 5.242 13.998 1.3295 -0.3917 0.4929 19579TIP3 OH223841 6.419 7.253 11.613 -0.0723 -0.4473 -0.4806 19579TIP3 H123842 6.454 7.215 11.532 0.7902 0.2764 -0.4659 19579TIP3 H223843 6.457 7.340 11.616 1.8960 -1.2651 1.8996 19580TIP3 OH223844 0.109 9.114 1.996 -0.5942 0.4844 0.3878 19580TIP3 H123845 0.067 9.091 2.079 -3.2900 -2.3274 -1.5169 19580TIP3 H223846 0.053 9.181 1.958 -1.3729 -0.6700 -0.5736 19581TIP3 OH223847 9.138 0.831 3.948 0.3539 -0.3071 0.5277 19581TIP3 H123848 9.224 0.793 3.929 1.1019 1.1111 0.8984 19581TIP3 H223849 9.129 0.824 4.043 1.2148 1.7732 0.8126 19582TIP3 OH223850 3.300 7.066 1.806 0.5379 0.0601 0.1527 19582TIP3 H123851 3.251 7.146 1.785 3.0700 1.6262 -0.1824 19582TIP3 H223852 3.324 7.030 1.720 1.9245 0.6258 0.2807 19583TIP3 OH223853 0.164 4.250 13.859 0.1772 0.5634 -0.0011 19583TIP3 H123854 0.252 4.287 13.871 0.1670 -0.0540 2.5652 19583TIP3 H223855 0.129 4.243 13.948 -2.7082 1.2585 -0.9839 19584TIP3 OH223856 9.503 4.657 1.526 -0.5288 0.2820 -0.5606 19584TIP3 H123857 9.548 4.739 1.504 -0.7666 0.2986 -0.9813 19584TIP3 H223858 9.464 4.628 1.444 0.4176 -0.7929 -0.6539 19585TIP3 OH223859 5.198 5.587 13.333 -0.0836 -0.2049 0.3928 19585TIP3 H123860 5.127 5.603 13.395 -1.2672 2.0842 -1.4019 19585TIP3 H223861 5.248 5.514 13.372 -2.5867 -1.0075 2.3721 19586TIP3 OH223862 1.954 10.992 13.231 0.0296 0.0059 -0.5590 19586TIP3 H123863 2.046 11.017 13.234 -0.5995 2.6219 -0.8716 19586TIP3 H223864 1.907 11.074 13.215 -2.3774 -1.2164 -0.2200 19587TIP3 OH223865 6.346 3.284 14.108 -0.5293 -0.3931 -0.5458 19587TIP3 H123866 6.429 3.305 14.151 -0.1532 -0.9074 -1.0127 19587TIP3 H223867 6.352 3.325 14.022 -0.7145 -0.5327 -0.6273 19588TIP3 OH223868 11.774 6.861 8.336 0.1567 -0.9222 0.0967 19588TIP3 H123869 11.727 6.830 8.258 -3.2911 0.3632 1.4802 19588TIP3 H223870 11.825 6.785 8.364 1.7418 -1.3738 -3.4348 19589TIP3 OH223871 0.991 4.177 3.093 -0.0106 0.0224 -0.0091 19589TIP3 H123872 0.996 4.112 3.022 -1.9797 -1.3789 1.0502 19589TIP3 H223873 1.051 4.144 3.160 -1.8372 -1.4373 1.0065 19590TIP3 OH223874 4.609 3.997 9.646 -0.3129 -0.0994 -0.2682 19590TIP3 H123875 4.696 3.973 9.679 -0.5094 1.2082 1.3382 19590TIP3 H223876 4.596 3.942 9.569 0.0031 -3.7712 2.0747 19591TIP3 OH223877 0.540 9.117 3.897 0.1489 0.1668 0.5792 19591TIP3 H123878 0.467 9.178 3.889 0.0935 0.4787 2.8398 19591TIP3 H223879 0.575 9.133 3.984 1.4296 -1.6426 0.4509 19592TIP3 OH223880 3.586 8.047 5.284 0.1595 -0.4818 0.2603 19592TIP3 H123881 3.532 8.010 5.354 -2.0771 -0.7712 -1.5003 19592TIP3 H223882 3.583 8.141 5.298 -0.5340 -0.5187 0.4038 19593TIP3 OH223883 8.318 6.494 0.616 -0.3005 -0.4625 0.5719 19593TIP3 H123884 8.310 6.522 0.707 -0.0549 2.3327 -0.1542 19593TIP3 H223885 8.387 6.550 0.580 -1.8168 0.0071 -1.8121 19594TIP3 OH223886 4.938 6.483 12.876 -0.3905 -0.4145 0.4308 19594TIP3 H123887 5.030 6.469 12.855 -0.3086 -0.3569 0.7515 19594TIP3 H223888 4.894 6.403 12.847 -0.3514 -0.1376 -0.4184 19595TIP3 OH223889 8.276 7.537 13.497 -0.4061 -0.8059 0.5957 19595TIP3 H123890 8.204 7.475 13.492 -0.4003 -0.7061 -1.3323 19595TIP3 H223891 8.315 7.537 13.409 0.9694 0.2933 1.1558 19596TIP3 OH223892 7.723 0.468 3.767 0.0945 0.4790 -0.1509 19596TIP3 H123893 7.706 0.439 3.677 -0.6093 -1.3858 0.5308 19596TIP3 H223894 7.663 0.541 3.781 -2.6355 -1.5951 -0.0457 19597TIP3 OH223895 2.466 2.578 1.999 -0.1411 0.3729 0.2257 19597TIP3 H123896 2.442 2.667 2.026 -0.1458 0.5528 -0.3516 19597TIP3 H223897 2.419 2.521 2.059 -3.1568 0.6598 -1.6509 19598TIP3 OH223898 10.189 8.498 11.932 -0.0702 -0.0225 0.4303 19598TIP3 H123899 10.245 8.421 11.942 -0.2828 -0.1246 0.8200 19598TIP3 H223900 10.107 8.475 11.975 -0.4505 0.0966 -0.2235 19599TIP3 OH223901 2.825 8.132 2.412 -0.1219 0.1133 0.1094 19599TIP3 H123902 2.906 8.170 2.377 -0.6959 0.6104 -0.7181 19599TIP3 H223903 2.842 8.121 2.505 1.1012 -0.3107 -0.1449 19600TIP3 OH223904 0.071 3.511 14.050 -0.7398 0.0859 -0.3278 19600TIP3 H123905 0.096 3.441 13.990 -1.8423 0.5051 -1.3320 19600TIP3 H223906 12.239 3.524 14.033 -1.0650 0.2708 1.4565 19601TIP3 OH223907 10.253 1.199 10.019 -0.6474 -0.6046 0.0699 19601TIP3 H123908 10.337 1.222 10.060 -1.0140 1.3748 -0.2087 19601TIP3 H223909 10.274 1.124 9.962 0.8656 -0.3238 0.2210 19602TIP3 OH223910 1.084 1.402 12.913 -0.3403 0.0964 -0.3440 19602TIP3 H123911 1.131 1.472 12.958 -0.1390 0.1338 -0.6076 19602TIP3 H223912 1.062 1.439 12.827 0.3590 -0.3859 -0.7458 19603TIP3 OH223913 6.220 10.478 13.423 0.2819 -0.0433 -0.3843 19603TIP3 H123914 6.192 10.485 13.332 -1.2581 -0.8354 -0.0153 19603TIP3 H223915 6.210 10.385 13.445 0.5941 0.1349 0.5878 19604TIP3 OH223916 0.093 2.085 0.413 -0.1564 -0.7746 0.0097 19604TIP3 H123917 0.048 2.002 0.397 -0.0714 -0.8081 -0.0590 19604TIP3 H223918 0.128 2.076 0.502 -1.0345 -0.4006 0.4002 19605TIP3 OH223919 7.612 12.026 13.890 0.0400 0.3507 -0.2159 19605TIP3 H123920 7.625 12.117 13.865 1.4877 0.6078 1.3218 19605TIP3 H223921 7.699 11.995 13.915 -0.3747 -1.5408 -0.9370 19606TIP3 OH223922 5.067 1.131 0.125 0.2449 -0.2622 0.3529 19606TIP3 H123923 5.059 1.052 0.177 1.0022 -0.8672 -0.4122 19606TIP3 H223924 5.160 1.135 0.101 0.2086 0.8143 0.3171 19607TIP3 OH223925 7.866 6.853 14.176 0.0197 -0.3212 -0.6503 19607TIP3 H123926 7.927 6.803 14.231 -0.3366 -1.1077 -0.9524 19607TIP3 H223927 7.783 6.849 14.223 -0.0199 -0.0393 -0.6966 19608TIP3 OH223928 11.779 9.991 9.794 -0.5360 -0.5650 -0.2663 19608TIP3 H123929 11.742 10.065 9.747 -1.2689 -1.7164 -1.5653 19608TIP3 H223930 11.849 10.029 9.848 0.4599 0.8048 -2.3963 19609TIP3 OH223931 8.638 9.076 4.487 -0.9239 0.1623 -0.1636 19609TIP3 H123932 8.603 9.159 4.454 -2.2703 -0.5050 -0.4594 19609TIP3 H223933 8.654 9.093 4.580 -0.1704 1.0601 -0.4357 19610TIP3 OH223934 0.275 6.215 3.366 -0.5879 0.3158 -0.0921 19610TIP3 H123935 0.366 6.243 3.357 -0.3193 -0.4154 0.2271 19610TIP3 H223936 0.255 6.227 3.458 0.6974 -3.7420 0.9288 19611TIP3 OH223937 10.187 6.218 9.411 0.2657 0.1931 -0.1119 19611TIP3 H123938 10.280 6.219 9.435 0.0962 -0.0340 0.5676 19611TIP3 H223939 10.182 6.153 9.341 0.8011 1.0281 -0.9491 19612TIP3 OH223940 1.519 3.021 13.831 -0.5397 -0.0720 0.4106 19612TIP3 H123941 1.530 2.975 13.748 -0.0961 -1.1641 1.0598 19612TIP3 H223942 1.547 3.111 13.812 1.1967 -0.6923 -0.2219 19613TIP3 OH223943 12.181 4.907 1.817 0.0328 0.3150 0.8517 19613TIP3 H123944 12.096 4.928 1.779 0.3958 0.1367 -0.0984 19613TIP3 H223945 12.161 4.863 1.899 -0.8412 -1.6297 -0.3428 19614TIP3 OH223946 1.597 8.713 3.601 0.0829 0.4474 0.7457 19614TIP3 H123947 1.668 8.747 3.655 1.7558 -0.2750 -0.9228 19614TIP3 H223948 1.638 8.650 3.542 -1.9986 -0.2439 -0.0915 19615TIP3 OH223949 2.681 12.063 5.356 0.2263 0.1254 0.5933 19615TIP3 H123950 2.756 12.094 5.306 -0.3553 -0.9520 -1.0082 19615TIP3 H223951 2.663 12.133 5.418 1.2589 1.3119 -0.4042 19616TIP3 OH223952 10.035 1.103 4.634 0.3861 -0.2562 0.2013 19616TIP3 H123953 9.981 1.024 4.640 2.0194 -1.5310 -0.8916 19616TIP3 H223954 10.010 1.143 4.551 -0.2854 0.2914 0.6527 19617TIP3 OH223955 5.226 11.184 4.818 0.4387 -0.1770 -0.2878 19617TIP3 H123956 5.151 11.221 4.863 1.2190 -0.0595 0.9528 19617TIP3 H223957 5.258 11.114 4.875 0.5181 -1.0905 -1.4016 19618TIP3 OH223958 11.066 6.079 10.166 0.3989 0.3231 -0.4647 19618TIP3 H123959 11.034 6.043 10.083 0.7312 -2.5454 0.5264 19618TIP3 H223960 10.994 6.065 10.227 0.8679 0.5977 0.1557 19619TIP3 OH223961 3.640 6.799 1.525 -0.5980 -0.7476 0.4216 19619TIP3 H123962 3.553 6.769 1.498 -0.3671 0.5891 -2.0977 19619TIP3 H223963 3.683 6.827 1.444 0.7757 2.2312 1.9850 19620TIP3 OH223964 8.401 4.491 13.502 0.2417 -0.0991 0.5397 19620TIP3 H123965 8.378 4.398 13.501 0.1662 -0.1075 -1.5386 19620TIP3 H223966 8.377 4.522 13.415 -2.0916 2.4692 1.9139 19621TIP3 OH223967 2.801 8.302 3.108 0.4443 -0.7535 -0.7207 19621TIP3 H123968 2.861 8.238 3.147 0.6012 -0.8189 -1.0594 19621TIP3 H223969 2.857 8.358 3.054 0.2352 -0.6598 -0.8425 19622TIP3 OH223970 8.637 3.585 1.623 -0.0684 0.4035 -0.2417 19622TIP3 H123971 8.564 3.614 1.568 -1.6759 1.8204 2.4164 19622TIP3 H223972 8.694 3.662 1.628 -0.9120 0.9620 1.4871 19623TIP3 OH223973 2.676 9.048 13.973 -0.0414 -0.4450 0.2383 19623TIP3 H123974 2.747 9.113 13.969 -0.1301 -0.4033 -0.8858 19623TIP3 H223975 2.601 9.097 14.009 0.5713 -0.5911 1.8191 19624TIP3 OH223976 12.051 6.214 1.816 0.2499 0.6664 -0.0991 19624TIP3 H123977 12.076 6.204 1.724 -0.7063 -0.1032 -0.2886 19624TIP3 H223978 11.968 6.262 1.812 1.3226 2.6653 0.4861 19625TIP3 OH223979 7.198 0.225 9.845 -0.2037 -0.4009 0.2020 19625TIP3 H123980 7.165 0.176 9.769 1.0587 -0.3953 -0.3858 19625TIP3 H223981 7.180 0.168 9.920 -2.3568 0.0154 0.0706 19626TIP3 OH223982 1.567 2.809 12.984 -0.1797 0.0038 0.7564 19626TIP3 H123983 1.622 2.868 13.036 -0.0874 1.8191 -1.2568 19626TIP3 H223984 1.557 2.854 12.900 -0.9995 -2.4122 -0.5159 19627TIP3 OH223985 7.059 10.138 4.875 -0.0434 -0.0682 0.2841 19627TIP3 H123986 7.029 10.228 4.863 0.0226 0.3558 2.7450 19627TIP3 H223987 6.997 10.085 4.824 -0.9887 1.2432 0.0030 19628TIP3 OH223988 6.911 3.410 3.136 0.3186 -0.2786 0.0638 19628TIP3 H123989 6.982 3.416 3.200 1.2067 -1.3151 -0.7721 19628TIP3 H223990 6.850 3.347 3.173 1.1659 -1.3975 -0.3757 19629TIP3 OH223991 4.555 11.716 3.001 -0.1226 0.1644 -0.6240 19629TIP3 H123992 4.485 11.731 2.937 -0.7471 1.1014 0.2511 19629TIP3 H223993 4.549 11.790 3.061 0.6515 -0.5415 0.3514 19630TIP3 OH223994 5.968 8.707 1.058 -0.5132 -0.5940 0.9859 19630TIP3 H123995 5.899 8.642 1.074 0.2219 -1.1943 1.8124 19630TIP3 H223996 5.926 8.773 1.004 -1.0328 -2.2268 -0.7123 19631TIP3 OH223997 6.473 1.907 13.902 0.1738 -0.2086 -0.3212 19631TIP3 H123998 6.379 1.903 13.918 0.2097 0.3247 0.0279 19631TIP3 H223999 6.507 1.966 13.968 0.9283 -1.2910 0.3034 19632TIP3 OH224000 11.439 3.211 2.705 0.0495 0.1639 -0.3028 19632TIP3 H124001 11.370 3.189 2.768 -0.4441 -1.4739 -1.3316 19632TIP3 H224002 11.483 3.127 2.688 0.8538 0.7718 -1.3370 19633TIP3 OH224003 7.293 7.785 10.630 -0.3502 -0.8437 0.8694 19633TIP3 H124004 7.275 7.863 10.684 -3.0922 1.0333 -2.3704 19633TIP3 H224005 7.354 7.816 10.563 -0.6133 -1.8035 0.1717 19634TIP3 OH224006 10.704 8.582 3.356 -1.1528 0.1185 -0.0170 19634TIP3 H124007 10.676 8.641 3.285 1.6459 0.1834 -1.1761 19634TIP3 H224008 10.712 8.638 3.433 0.8064 1.1769 -0.9409 19635TIP3 OH224009 9.931 1.646 2.884 -0.1686 0.4991 0.7760 19635TIP3 H124010 10.000 1.582 2.870 0.5449 1.6147 -1.2378 19635TIP3 H224011 9.969 1.709 2.945 -0.1400 0.0811 1.1944 19636TIP3 OH224012 0.994 9.400 10.404 -0.4509 0.0191 0.1802 19636TIP3 H124013 1.008 9.484 10.447 0.1540 -0.0254 0.0818 19636TIP3 H224014 1.045 9.338 10.456 -0.5560 -0.2166 0.0064 19637TIP3 OH224015 6.226 8.442 12.431 -0.1175 0.0653 -0.5307 19637TIP3 H124016 6.298 8.461 12.370 -0.6881 2.1135 -0.6479 19637TIP3 H224017 6.262 8.465 12.517 -1.2342 3.3501 -0.8061 19638TIP3 OH224018 9.283 2.455 0.273 0.0254 -0.0240 0.1707 19638TIP3 H124019 9.308 2.474 0.364 1.9716 -1.4597 -0.0140 19638TIP3 H224020 9.193 2.488 0.266 -0.7413 -1.1708 3.0522 19639TIP3 OH224021 9.552 2.196 4.521 0.1871 0.0964 -0.2070 19639TIP3 H124022 9.567 2.103 4.539 0.9448 -0.0845 -1.6875 19639TIP3 H224023 9.536 2.200 4.427 -1.0177 1.3322 0.0216 19640TIP3 OH224024 5.973 0.836 1.548 -0.2931 0.3929 -0.3213 19640TIP3 H124025 5.883 0.864 1.567 0.1601 1.2135 0.7748 19640TIP3 H224026 6.011 0.910 1.501 0.5188 1.1351 1.4109 19641TIP3 OH224027 3.459 9.105 9.593 -0.1060 -0.3086 0.2702 19641TIP3 H124028 3.488 9.101 9.502 -0.2204 1.7065 0.0970 19641TIP3 H224029 3.519 9.048 9.640 1.0017 -0.0934 -0.8326 19642TIP3 OH224030 3.045 8.089 0.411 -0.1271 -0.1458 0.7234 19642TIP3 H124031 3.046 7.999 0.379 -0.5978 0.1387 -0.1230 19642TIP3 H224032 3.076 8.141 0.337 0.4228 0.3656 1.3051 19643TIP3 OH224033 2.887 2.941 12.532 0.3539 -0.0071 -0.7196 19643TIP3 H124034 2.843 2.952 12.448 1.5777 -0.1430 -1.4028 19643TIP3 H224035 2.963 2.999 12.527 -0.2408 0.9593 0.8097 19644TIP3 OH224036 6.515 0.395 3.502 0.3658 -0.3525 0.0413 19644TIP3 H124037 6.470 0.311 3.495 0.9729 -0.8194 1.3654 19644TIP3 H224038 6.608 0.374 3.486 0.8714 -0.4050 2.6210 19645TIP3 OH224039 4.199 11.416 13.125 -0.0272 0.3508 0.0920 19645TIP3 H124040 4.188 11.387 13.215 0.2898 0.2196 0.0883 19645TIP3 H224041 4.272 11.477 13.128 -0.3724 0.7724 0.0166 19646TIP3 OH224042 3.599 2.498 10.098 -0.3616 0.4756 -0.1487 19646TIP3 H124043 3.516 2.468 10.134 -0.1283 -0.3195 -0.2695 19646TIP3 H224044 3.647 2.531 10.175 -0.2180 -0.3948 0.1402 19647TIP3 OH224045 11.828 7.777 1.726 0.2464 -0.6083 -0.5833 19647TIP3 H124046 11.735 7.783 1.706 0.2535 1.2922 -0.2614 19647TIP3 H224047 11.833 7.773 1.821 0.5123 1.0843 -0.4970 19648TIP3 OH224048 2.672 10.266 0.058 0.2963 0.1697 -0.2695 19648TIP3 H124049 2.667 10.301 0.147 -1.3657 -0.2115 -0.1855 19648TIP3 H224050 2.688 10.172 0.070 -2.1064 -0.3144 -0.2307 19649TIP3 OH224051 7.486 0.244 2.888 -0.2174 -0.3082 -0.2059 19649TIP3 H124052 7.496 0.162 2.938 -0.5098 0.6429 1.5023 19649TIP3 H224053 7.399 0.276 2.912 -0.7253 -0.2191 -2.0333 19650TIP3 OH224054 2.525 5.901 0.495 -0.7776 0.0460 -0.1776 19650TIP3 H124055 2.467 5.824 0.492 -1.1142 0.2979 -0.1952 19650TIP3 H224056 2.589 5.885 0.425 -0.7373 -0.3040 -0.0620 19651TIP3 OH224057 3.184 8.875 10.966 -0.1146 0.5290 0.2063 19651TIP3 H124058 3.218 8.945 11.022 1.4860 -0.3486 0.3835 19651TIP3 H224059 3.152 8.808 11.027 1.5150 -0.3719 0.1339 19652TIP3 OH224060 10.719 3.310 0.160 -0.4913 0.4143 -0.0461 19652TIP3 H124061 10.790 3.367 0.130 -0.3250 0.1753 -0.1119 19652TIP3 H224062 10.754 3.221 0.150 0.2417 0.3402 2.4719 19653TIP3 OH224063 8.637 8.337 12.648 0.5187 -0.1767 0.1557 19653TIP3 H124064 8.599 8.344 12.560 -0.8906 -0.1505 0.7328 19653TIP3 H224065 8.706 8.403 12.650 -0.4790 0.9110 -0.4310 19654TIP3 OH224066 3.949 1.250 1.413 -0.2489 -0.1938 0.8281 19654TIP3 H124067 3.928 1.212 1.498 0.1530 0.2180 1.1124 19654TIP3 H224068 3.896 1.200 1.351 -1.1732 0.0491 1.4080 19655TIP3 OH224069 8.885 0.722 11.693 -0.4573 0.5691 -0.2935 19655TIP3 H124070 8.896 0.666 11.616 -1.2356 1.1775 -0.8617 19655TIP3 H224071 8.863 0.661 11.764 1.9427 -0.1948 -0.1119 19656TIP3 OH224072 2.982 9.109 13.997 0.5802 0.4439 -0.4812 19656TIP3 H124073 3.065 9.072 14.028 -0.0536 -1.4359 -0.8764 19656TIP3 H224074 2.990 9.109 13.902 0.7134 1.7931 -0.4933 19657TIP3 OH224075 6.998 9.164 3.436 0.3585 0.0053 -0.0403 19657TIP3 H124076 7.065 9.228 3.413 -0.1036 0.6093 0.2470 19657TIP3 H224077 7.044 9.097 3.486 0.5884 0.9304 1.0277 19658TIP3 OH224078 6.634 1.216 1.112 0.0938 0.1152 0.1415 19658TIP3 H124079 6.674 1.238 1.196 -1.2962 2.1811 0.3226 19658TIP3 H224080 6.553 1.171 1.136 0.5002 -0.8234 -0.1706 19659TIP3 OH224081 2.639 1.701 3.676 -0.1387 0.2397 -0.3216 19659TIP3 H124082 2.672 1.642 3.745 0.1024 0.7123 -0.0222 19659TIP3 H224083 2.699 1.688 3.603 1.1263 1.5429 0.4351 19660TIP3 OH224084 7.782 1.655 4.607 0.0323 -0.1747 -0.2138 19660TIP3 H124085 7.757 1.633 4.697 0.5057 -1.9962 -0.4934 19660TIP3 H224086 7.809 1.571 4.568 0.1984 0.6382 -1.9397 19661TIP3 OH224087 11.053 4.244 4.269 0.4012 -0.5911 0.1354 19661TIP3 H124088 11.140 4.279 4.251 0.7618 -1.2990 0.4755 19661TIP3 H224089 10.994 4.300 4.219 0.9877 0.3048 0.4217 19662TIP3 OH224090 6.312 11.931 13.807 -0.3826 -0.6195 -0.2986 19662TIP3 H124091 6.283 11.840 13.820 -2.8943 -0.0584 -1.4344 19662TIP3 H224092 6.324 11.939 13.712 1.6047 -0.2088 -0.0521 19663TIP3 OH224093 6.633 0.311 12.618 0.1165 -0.2611 -0.5509 19663TIP3 H124094 6.666 0.229 12.653 -1.1997 -0.3148 0.6825 19663TIP3 H224095 6.567 0.340 12.682 2.0138 2.8699 0.2288 19664TIP3 OH224096 5.226 10.874 2.861 0.4676 0.0933 0.4765 19664TIP3 H124097 5.262 10.900 2.946 1.8323 -0.3895 0.0772 19664TIP3 H224098 5.267 10.789 2.843 0.2807 0.2411 -0.7028 19665TIP3 OH224099 1.252 11.892 3.675 1.0067 -0.0431 0.4925 19665TIP3 H124100 1.267 11.987 3.671 1.5022 -0.0552 1.6004 19665TIP3 H224101 1.327 11.854 3.631 1.2329 0.0580 0.7897 19666TIP3 OH224102 8.972 4.906 10.974 -0.3689 0.3910 0.0288 19666TIP3 H124103 9.010 4.866 11.052 0.6814 -0.8360 -1.0647 19666TIP3 H224104 8.899 4.849 10.950 0.0451 0.0801 -0.5342 19667TIP3 OH224105 7.121 2.108 10.328 0.0237 -0.0452 -0.8348 19667TIP3 H124106 7.091 2.109 10.418 0.2493 1.4561 -0.7467 19667TIP3 H224107 7.085 2.028 10.291 -0.1130 -0.6503 0.5656 19668TIP3 OH224108 7.552 7.190 9.837 0.3696 0.5485 -0.3142 19668TIP3 H124109 7.538 7.204 9.744 -0.5775 2.3692 0.0602 19668TIP3 H224110 7.464 7.182 9.874 0.6939 0.9131 0.5745 19669TIP3 OH224111 9.635 3.657 2.732 0.1400 0.3891 0.0827 19669TIP3 H124112 9.649 3.692 2.644 0.2038 -0.8220 -0.4102 19669TIP3 H224113 9.637 3.562 2.720 -1.9150 0.1752 1.0528 19670TIP3 OH224114 11.485 10.967 0.983 -0.3169 0.3899 -0.0975 19670TIP3 H124115 11.477 10.871 0.986 0.4434 0.3312 1.4873 19670TIP3 H224116 11.395 10.999 0.974 -0.6597 -0.4638 0.2088 19671TIP3 OH224117 3.347 4.593 13.701 0.5183 0.0744 -0.2346 19671TIP3 H124118 3.270 4.610 13.646 0.0077 1.1468 0.7575 19671TIP3 H224119 3.317 4.528 13.764 0.2796 0.7792 0.3968 19672TIP3 OH224120 7.769 3.333 3.648 -0.0005 -0.1043 -0.0017 19672TIP3 H124121 7.844 3.285 3.612 -0.8217 -1.9137 0.5586 19672TIP3 H224122 7.751 3.401 3.584 1.9370 0.2031 -0.2753 19673TIP3 OH224123 5.045 10.293 5.378 -0.4914 -0.1908 0.0973 19673TIP3 H124124 5.045 10.347 5.457 -0.2342 -0.1349 0.0608 19673TIP3 H224125 4.983 10.335 5.319 0.7665 0.8955 -0.4969 19674TIP3 OH224126 2.048 11.869 10.609 0.0554 -0.1172 -0.3039 19674TIP3 H124127 2.139 11.896 10.600 -0.1630 0.8425 0.2640 19674TIP3 H224128 2.040 11.843 10.701 -0.4161 0.5031 -0.1631 19675TIP3 OH224129 0.942 6.540 3.672 -0.2045 -0.5306 0.1951 19675TIP3 H124130 0.984 6.482 3.609 -2.7992 -0.4627 -1.7516 19675TIP3 H224131 0.899 6.481 3.734 2.0620 -0.5933 1.8418 19676TIP3 OH224132 5.967 4.374 1.861 0.0896 0.0151 -0.0371 19676TIP3 H124133 6.036 4.310 1.844 -0.7298 -0.8695 -0.1222 19676TIP3 H224134 6.014 4.455 1.882 1.1520 -0.7401 0.5895 19677TIP3 OH224135 11.729 5.705 1.863 -0.2738 -0.1411 0.8029 19677TIP3 H124136 11.647 5.672 1.825 0.2388 -2.0887 1.2526 19677TIP3 H224137 11.702 5.751 1.943 -0.8695 -2.2151 1.8650 19678TIP3 OH224138 11.265 11.872 2.495 0.0232 0.6308 0.0266 19678TIP3 H124139 11.337 11.866 2.433 1.8394 0.6704 2.0295 19678TIP3 H224140 11.278 11.956 2.539 -0.9139 0.3606 0.8491 19679TIP3 OH224141 3.787 4.852 11.342 -0.1726 0.4249 -0.0671 19679TIP3 H124142 3.815 4.800 11.418 -1.4514 0.1136 0.2279 19679TIP3 H224143 3.847 4.927 11.341 1.6454 -0.9678 -0.4358 19680TIP3 OH224144 0.741 4.232 10.046 0.1167 0.1048 -0.0966 19680TIP3 H124145 0.761 4.174 9.972 1.8971 -0.1844 0.5685 19680TIP3 H224146 0.664 4.280 10.018 -1.6123 -2.7035 -0.6323 19681TIP3 OH224147 6.227 3.825 0.413 -0.2826 -0.0353 0.3494 19681TIP3 H124148 6.145 3.776 0.406 0.0062 -0.9977 2.6985 19681TIP3 H224149 6.294 3.758 0.423 0.7897 0.7567 -1.2340 19682TIP3 OH224150 10.496 3.231 1.331 -0.2222 0.1445 -0.3977 19682TIP3 H124151 10.417 3.194 1.291 0.9781 -1.4135 -1.4624 19682TIP3 H224152 10.471 3.319 1.357 -2.6360 -0.6814 0.3401 19683TIP3 OH224153 9.842 2.057 5.114 -0.2442 0.0224 -0.4750 19683TIP3 H124154 9.823 2.066 5.207 1.2335 -1.8199 0.0718 19683TIP3 H224155 9.935 2.079 5.106 -0.2308 -0.3299 -1.4241 19684TIP3 OH224156 7.109 1.373 4.509 -0.1433 -0.2583 -0.1224 19684TIP3 H124157 7.076 1.460 4.531 0.2959 0.1983 -1.1945 19684TIP3 H224158 7.199 1.373 4.542 -0.1872 -0.3592 -0.0015 19685TIP3 OH224159 7.699 12.227 3.313 -0.1881 -0.2699 0.3695 19685TIP3 H124160 7.774 12.194 3.264 -0.5594 -1.8624 0.8311 19685TIP3 H224161 7.701 12.178 3.395 -2.0469 -0.7240 0.1691 19686TIP3 OH224162 1.450 1.315 11.193 -0.3510 -0.6029 -0.3262 19686TIP3 H124163 1.380 1.251 11.177 -1.1635 0.1591 0.0562 19686TIP3 H224164 1.499 1.319 11.111 -0.8574 -1.0409 -0.6567 19687TIP3 OH224165 10.909 1.267 4.279 -0.0527 0.5774 -0.0088 19687TIP3 H124166 10.983 1.266 4.219 0.0332 -0.6712 0.0917 19687TIP3 H224167 10.946 1.294 4.363 0.1639 0.6152 -0.1159 19688TIP3 OH224168 3.729 4.963 11.619 -0.1643 -1.0702 -0.2895 19688TIP3 H124169 3.729 5.009 11.536 -0.6908 -0.4225 0.0580 19688TIP3 H224170 3.769 5.024 11.681 3.3106 -2.7328 -0.6422 19689TIP3 OH224171 7.723 0.541 2.383 -0.3406 -0.6020 -0.1145 19689TIP3 H124172 7.751 0.567 2.295 -1.1553 0.0894 -0.1853 19689TIP3 H224173 7.701 0.448 2.375 1.5965 -1.0983 -0.1202 19690TIP3 OH224174 1.536 11.580 8.892 -0.2558 0.5050 0.3331 19690TIP3 H124175 1.510 11.672 8.890 -2.0024 0.0823 -2.2600 19690TIP3 H224176 1.610 11.577 8.952 -0.2795 3.5395 0.6725 19691TIP3 OH224177 2.704 8.937 0.906 0.1520 0.8474 -0.3530 19691TIP3 H124178 2.664 8.873 0.848 -0.8986 -0.0410 1.2578 19691TIP3 H224179 2.631 8.988 0.940 0.1184 -1.1847 3.1060 19692TIP3 OH224180 2.773 8.861 5.248 0.0636 0.4153 0.3103 19692TIP3 H124181 2.716 8.810 5.306 1.1903 0.0480 1.1344 19692TIP3 H224182 2.862 8.843 5.280 0.5138 3.1117 0.8218 19693TIP3 OH224183 7.186 4.904 12.276 0.1398 0.0031 -0.4377 19693TIP3 H124184 7.194 4.903 12.181 0.2762 1.4108 -0.4633 19693TIP3 H224185 7.270 4.937 12.307 -0.4193 0.9793 0.0819 19694TIP3 OH224186 1.929 7.387 3.901 -0.0117 0.0815 0.2441 19694TIP3 H124187 1.900 7.434 3.823 -0.2925 -1.7217 -0.7941 19694TIP3 H224188 1.987 7.318 3.867 2.3596 1.1321 1.9149 19695TIP3 OH224189 3.565 11.539 11.792 -0.8200 -0.1185 -0.0443 19695TIP3 H124190 3.531 11.520 11.704 -3.0593 0.8690 0.5303 19695TIP3 H224191 3.491 11.580 11.837 -0.0242 -1.3885 2.6022 19696TIP3 OH224192 1.133 9.218 12.094 0.1614 0.5016 0.3837 19696TIP3 H124193 1.156 9.276 12.022 -0.1472 -1.4544 -1.3935 19696TIP3 H224194 1.037 9.222 12.097 0.2312 2.7605 2.6790 19697TIP3 OH224195 5.558 4.015 10.617 0.7068 0.0108 0.4624 19697TIP3 H124196 5.605 3.987 10.696 0.2839 -0.2044 0.6365 19697TIP3 H224197 5.569 4.110 10.614 1.5802 -0.0865 0.2314 19698TIP3 OH224198 2.773 11.188 10.546 0.1649 -0.2113 0.5005 19698TIP3 H124199 2.782 11.112 10.490 1.1425 -0.7664 1.3846 19698TIP3 H224200 2.794 11.262 10.489 -1.0683 -0.5378 -0.4396 19699TIP3 OH224201 3.632 0.941 4.701 -0.1020 0.4344 -0.5119 19699TIP3 H124202 3.608 0.864 4.753 0.2348 0.2748 -0.5893 19699TIP3 H224203 3.583 1.013 4.740 0.1320 0.3115 0.0177 19700TIP3 OH224204 0.977 7.844 11.686 -0.0467 -0.0009 -0.4735 19700TIP3 H124205 1.003 7.873 11.598 -1.2997 -0.1092 -0.9040 19700TIP3 H224206 0.914 7.911 11.715 -1.0135 -0.9058 -0.4227 19701TIP3 OH224207 0.784 10.257 2.342 0.0844 -0.0970 0.4266 19701TIP3 H124208 0.692 10.280 2.354 0.1391 0.4005 -0.0660 19701TIP3 H224209 0.830 10.341 2.339 0.4150 -0.2934 -0.4075 19702TIP3 OH224210 10.966 6.018 1.984 -0.1117 -0.9225 -0.2057 19702TIP3 H124211 10.886 6.070 1.978 0.2665 -0.3015 0.0379 19702TIP3 H224212 11.028 6.063 1.927 1.4551 1.2162 2.9056 19703TIP3 OH224213 4.818 4.849 1.564 -0.3699 0.0335 -0.0486 19703TIP3 H124214 4.853 4.788 1.629 -1.1459 -2.3365 -1.7478 19703TIP3 H224215 4.873 4.837 1.487 -1.6084 0.1886 -0.9862 19704TIP3 OH224216 8.121 10.666 1.314 -0.5531 0.3713 -0.7487 19704TIP3 H124217 8.083 10.740 1.268 -1.5788 0.8819 0.8511 19704TIP3 H224218 8.078 10.665 1.400 2.5075 0.5583 0.9367 19705TIP3 OH224219 8.825 1.895 5.167 0.0407 -1.2121 0.5089 19705TIP3 H124220 8.816 1.950 5.244 -0.5505 0.8487 -0.9532 19705TIP3 H224221 8.743 1.845 5.163 -1.4549 1.1470 -0.5481 19706TIP3 OH224222 8.390 3.789 12.597 0.7679 -0.1607 -0.1900 19706TIP3 H124223 8.484 3.804 12.608 0.6647 1.0452 -0.7384 19706TIP3 H224224 8.361 3.863 12.543 -0.9074 0.7869 1.8420 19707TIP3 OH224225 11.944 0.268 2.480 0.3727 -0.2862 -0.1589 19707TIP3 H124226 11.944 0.215 2.400 2.3200 0.0556 -0.4324 19707TIP3 H224227 11.871 0.233 2.531 -0.9897 -0.4462 -2.0968 19708TIP3 OH224228 9.612 3.502 2.053 0.3968 -0.4037 0.2645 19708TIP3 H124229 9.615 3.522 1.960 -0.5504 -0.3655 0.2305 19708TIP3 H224230 9.600 3.588 2.095 0.6055 -0.4426 0.4019 19709TIP3 OH224231 2.313 3.832 12.699 0.6828 -0.6786 0.4139 19709TIP3 H124232 2.316 3.852 12.606 -1.3393 1.9051 0.7781 19709TIP3 H224233 2.349 3.744 12.706 3.8355 0.1809 -2.3696 19710TIP3 OH224234 2.094 4.160 2.918 -0.2347 -0.2642 1.3135 19710TIP3 H124235 2.007 4.151 2.957 -1.0303 0.0957 -0.3003 19710TIP3 H224236 2.110 4.076 2.875 -0.9336 0.5056 -0.5595 19711TIP3 OH224237 10.700 2.112 4.120 -0.0461 0.1610 -0.8412 19711TIP3 H124238 10.697 2.181 4.055 -0.0565 1.4561 0.4749 19711TIP3 H224239 10.757 2.146 4.189 1.6515 -1.9959 -1.0511 19712TIP3 OH224240 5.181 0.331 4.742 -0.3071 0.2503 -0.4092 19712TIP3 H124241 5.269 0.364 4.762 0.0420 -0.7077 -0.2955 19712TIP3 H224242 5.151 0.291 4.824 -0.9384 0.7413 -0.3927 19713TIP3 OH224243 4.946 8.700 3.582 -0.2321 0.0610 0.1418 19713TIP3 H124244 4.908 8.679 3.667 2.1804 1.7636 1.7575 19713TIP3 H224245 5.000 8.625 3.561 -0.7273 -0.3054 0.1467 19714TIP3 OH224246 7.824 3.983 10.850 -0.3988 -0.5410 -0.3049 19714TIP3 H124247 7.836 3.910 10.911 1.4277 0.1998 0.2881 19714TIP3 H224248 7.803 4.058 10.906 -1.1615 -0.3638 -0.8145 19715TIP3 OH224249 2.391 3.167 3.201 0.3162 0.0469 0.3313 19715TIP3 H124250 2.328 3.239 3.203 0.8566 0.5349 0.3286 19715TIP3 H224251 2.425 3.164 3.291 -0.5477 -0.9790 0.6337 19716TIP3 OH224252 3.062 0.108 13.170 0.0014 0.2053 -0.1190 19716TIP3 H124253 3.153 0.102 13.139 0.4926 1.6152 0.9766 19716TIP3 H224254 3.011 0.123 13.090 0.7533 -0.2302 -0.7019 19717TIP3 OH224255 5.836 8.761 4.954 0.1503 0.0084 0.1181 19717TIP3 H124256 5.874 8.818 5.021 0.8921 -1.5316 1.0821 19717TIP3 H224257 5.796 8.689 5.003 1.2411 -1.4880 -1.0562 19718TIP3 OH224258 11.610 7.135 2.744 -0.1925 0.1617 0.1131 19718TIP3 H124259 11.688 7.093 2.780 0.2583 0.3240 -0.6498 19718TIP3 H224260 11.641 7.180 2.666 -0.4617 2.7000 1.3606 19719TIP3 OH224261 10.786 3.552 12.658 0.0961 0.1206 0.6257 19719TIP3 H124262 10.718 3.547 12.725 -1.5143 -0.8288 -0.9692 19719TIP3 H224263 10.808 3.461 12.639 0.6625 0.3752 0.0034 19720TIP3 OH224264 11.792 1.597 14.178 -0.6627 -0.1291 -0.2904 19720TIP3 H124265 11.808 1.503 14.173 0.5306 0.0651 -0.3514 19720TIP3 H224266 11.777 1.615 0.038 -0.9200 -0.3699 -0.2825 19721TIP3 OH224267 8.074 5.309 12.102 -0.7595 -0.4839 0.1001 19721TIP3 H124268 8.148 5.362 12.132 -0.5981 -0.6133 -0.0645 19721TIP3 H224269 8.111 5.221 12.092 -1.4312 -1.0369 2.0448 19722TIP3 OH224270 1.196 9.316 10.569 0.1319 -0.0203 0.8766 19722TIP3 H124271 1.232 9.391 10.523 -0.5355 0.1923 0.6911 19722TIP3 H224272 1.272 9.273 10.609 0.8399 -0.6324 -1.0021 19723TIP3 OH224273 3.217 9.443 9.937 -1.3501 0.4653 -0.0568 19723TIP3 H124274 3.220 9.522 9.882 -1.8123 1.1122 0.8158 19723TIP3 H224275 3.133 9.402 9.916 -0.1247 -1.1232 -2.2436 19724TIP3 OH224276 12.095 9.234 13.267 0.0181 0.3006 -0.1964 19724TIP3 H124277 12.162 9.278 13.321 -1.5492 1.4689 0.8893 19724TIP3 H224278 12.085 9.148 13.308 1.4974 -0.2815 -0.9619 19725TIP3 OH224279 10.894 5.864 10.728 -0.3844 0.3931 -0.3284 19725TIP3 H124280 10.859 5.862 10.817 -1.0662 0.6195 -0.5915 19725TIP3 H224281 10.967 5.926 10.733 -1.0782 1.1999 -0.1665 19726TIP3 OH224282 5.906 11.871 3.749 -0.2279 -0.4385 -0.6617 19726TIP3 H124283 5.883 11.852 3.839 0.3261 -0.5420 -0.5338 19726TIP3 H224284 5.976 11.809 3.728 0.3354 0.2260 -0.8332 19727TIP3 OH224285 1.328 8.252 10.104 -0.2589 0.5597 -0.4789 19727TIP3 H124286 1.415 8.260 10.142 -0.0429 0.2697 -0.9035 19727TIP3 H224287 1.269 8.280 10.174 -0.0705 -2.6282 1.1581 19728TIP3 OH224288 3.426 7.762 3.346 0.3022 0.4587 0.1943 19728TIP3 H124289 3.477 7.690 3.308 0.1376 -0.0743 0.9759 19728TIP3 H224290 3.350 7.770 3.288 0.1354 -0.2432 0.3037 19729TIP3 OH224291 10.640 4.229 0.299 -0.6521 0.0870 0.3645 19729TIP3 H124292 10.713 4.207 0.357 0.6704 0.6439 -0.9976 19729TIP3 H224293 10.580 4.279 0.353 1.3970 2.1675 0.8794 19730TIP3 OH224294 5.566 3.201 2.987 -0.1542 0.3713 1.1190 19730TIP3 H124295 5.573 3.113 2.948 -1.0063 -0.1236 2.0416 19730TIP3 H224296 5.647 3.211 3.037 -0.6393 -0.4617 2.1098 19731TIP3 OH224297 1.266 2.247 3.039 -0.5153 0.3198 -0.7202 19731TIP3 H124298 1.197 2.236 3.104 -0.8050 1.0107 -0.8970 19731TIP3 H224299 1.305 2.160 3.030 -0.5030 0.2013 0.3376 19732TIP3 OH224300 4.486 5.010 13.110 0.3524 0.1732 -0.0920 19732TIP3 H124301 4.391 5.025 13.110 0.3627 0.2435 -0.5742 19732TIP3 H224302 4.495 4.915 13.114 0.2617 0.1749 0.1309 19733TIP3 OH224303 1.962 8.672 10.563 0.1157 0.3761 0.5003 19733TIP3 H124304 1.973 8.667 10.658 -1.5535 -2.8680 0.6754 19733TIP3 H224305 1.873 8.706 10.552 -0.2942 -0.7509 0.2028 19734TIP3 OH224306 0.634 2.646 12.336 0.3517 -0.3580 0.1088 19734TIP3 H124307 0.715 2.674 12.378 0.5526 0.1929 -0.6208 19734TIP3 H224308 0.604 2.572 12.389 0.6197 0.2689 1.1766 19735TIP3 OH224309 6.448 6.805 9.986 -0.6793 0.1447 -0.8505 19735TIP3 H124310 6.525 6.752 9.966 -1.0024 -0.0655 -1.5946 19735TIP3 H224311 6.456 6.826 10.079 -1.0215 -2.0093 -0.2890 19736TIP3 OH224312 2.035 2.035 1.783 0.3295 -0.0129 0.3190 19736TIP3 H124313 2.057 2.091 1.858 0.3946 0.0466 0.2546 19736TIP3 H224314 1.969 2.085 1.735 1.4769 0.6851 -0.5726 19737TIP3 OH224315 9.202 3.198 3.818 -0.3306 0.7339 0.0408 19737TIP3 H124316 9.181 3.148 3.897 -0.0197 -1.0264 -0.9507 19737TIP3 H224317 9.156 3.153 3.748 1.6359 0.5654 -1.2094 19738TIP3 OH224318 5.509 4.163 10.888 0.0000 0.2679 -0.2981 19738TIP3 H124319 5.461 4.217 10.951 0.5009 -0.6997 0.9723 19738TIP3 H224320 5.442 4.124 10.833 -0.6065 -0.1353 0.6921 19739TIP3 OH224321 0.186 4.990 10.966 -0.2298 0.0698 -0.8191 19739TIP3 H124322 0.130 5.067 10.974 1.4818 1.4530 -1.4527 19739TIP3 H224323 0.196 4.958 11.055 -2.0672 -0.2587 -0.7106 19740TIP3 OH224324 1.881 9.606 13.645 -0.0674 0.3920 -0.5087 19740TIP3 H124325 1.809 9.643 13.696 0.1357 -0.7265 0.6400 19740TIP3 H224326 1.885 9.514 13.672 1.0050 0.1374 -1.4616 19741TIP3 OH224327 12.009 4.962 3.734 -0.2182 -0.7695 0.2071 19741TIP3 H124328 11.962 4.886 3.701 -0.8856 0.5552 -2.2003 19741TIP3 H224329 12.054 4.997 3.657 -1.4596 2.2938 0.7343 19742TIP3 OH224330 0.553 10.515 9.699 -0.2572 -0.2380 -0.2368 19742TIP3 H124331 0.541 10.603 9.665 1.2441 -0.1031 -0.5039 19742TIP3 H224332 0.540 10.458 9.623 0.5813 -0.1113 -0.4813 19743TIP3 OH224333 10.394 4.073 14.081 -0.2054 -0.0341 -0.1000 19743TIP3 H124334 10.362 3.984 14.097 -0.6297 -0.0139 -0.7642 19743TIP3 H224335 10.476 4.061 14.034 1.0302 -0.0924 1.9507 19744TIP3 OH224336 1.799 1.485 9.303 -0.3402 0.3627 -0.2892 19744TIP3 H124337 1.723 1.520 9.257 -0.5162 0.9459 0.4265 19744TIP3 H224338 1.873 1.535 9.267 -0.5376 1.1743 0.4020 19745TIP3 OH224339 0.440 10.031 1.358 -0.0061 -0.2370 -0.2882 19745TIP3 H124340 0.353 10.029 1.399 -1.0148 2.7115 -2.0059 19745TIP3 H224341 0.495 9.978 1.416 -1.9700 1.2520 3.2374 19746TIP3 OH224342 10.498 5.836 4.315 -0.6067 -0.2167 -0.5050 19746TIP3 H124343 10.542 5.820 4.398 -0.1523 0.1254 -0.6700 19746TIP3 H224344 10.431 5.769 4.309 -0.1168 -0.7405 -0.2295 19747TIP3 OH224345 5.384 9.313 3.409 0.5396 0.7170 -0.6843 19747TIP3 H124346 5.295 9.343 3.391 0.9422 1.3322 -1.8134 19747TIP3 H224347 5.388 9.225 3.371 0.4340 0.7310 -0.7261 19748TIP3 OH224348 7.254 3.366 13.696 0.3785 0.5670 -0.1277 19748TIP3 H124349 7.168 3.406 13.687 1.0619 1.7261 -2.4157 19748TIP3 H224350 7.281 3.386 13.786 -0.3594 3.1767 -0.4025 19749TIP3 OH224351 0.679 4.441 2.714 -0.2103 0.2774 0.2745 19749TIP3 H124352 0.680 4.529 2.753 -2.2507 0.5968 -0.2703 19749TIP3 H224353 0.770 4.412 2.719 0.2208 1.7168 2.0372 19750TIP3 OH224354 0.238 11.060 10.256 -0.1440 -1.0341 0.3332 19750TIP3 H124355 0.295 11.043 10.330 0.2922 -0.3621 0.1636 19750TIP3 H224356 0.180 10.983 10.251 1.9625 -2.6739 -0.6396 19751TIP3 OH224357 8.716 9.811 3.492 0.1092 0.1918 -0.2237 19751TIP3 H124358 8.747 9.883 3.437 0.8606 0.4987 0.5669 19751TIP3 H224359 8.762 9.734 3.458 -2.0102 -0.3059 -2.2102 19752TIP3 OH224360 6.565 0.055 10.136 0.3148 0.9212 -0.4872 19752TIP3 H124361 6.610 0.019 10.213 -0.2594 3.8478 1.3978 19752TIP3 H224362 6.472 0.034 10.151 0.4363 -0.6590 -1.7343 19753TIP3 OH224363 0.342 2.455 3.961 -0.0760 -0.2260 0.2189 19753TIP3 H124364 0.412 2.413 3.910 -1.5686 -0.4145 -1.8426 19753TIP3 H224365 0.369 2.546 3.968 0.1693 -0.1765 -1.0313 19754TIP3 OH224366 8.760 0.122 13.280 -0.2886 0.0082 -0.1107 19754TIP3 H124367 8.751 0.217 13.282 0.8546 0.1355 -0.1841 19754TIP3 H224368 8.793 0.103 13.192 1.0075 -0.2908 0.4237 19755TIP3 OH224369 0.978 6.251 0.249 0.1335 -0.1102 -0.8309 19755TIP3 H124370 0.972 6.246 0.153 1.9364 -2.7419 -0.8961 19755TIP3 H224371 0.983 6.160 0.278 1.2915 0.6557 1.6405 19756TIP3 OH224372 6.970 0.761 12.231 -0.3285 -0.5754 -0.0214 19756TIP3 H124373 6.972 0.853 12.259 0.7553 -0.3148 -0.8693 19756TIP3 H224374 6.879 0.745 12.209 -0.6070 0.1772 0.5288 19757TIP3 OH224375 11.137 6.608 0.164 -0.2674 0.3853 1.0618 19757TIP3 H124376 11.106 6.697 0.182 -0.2673 0.4151 0.9180 19757TIP3 H224377 11.070 6.551 0.202 -1.6008 0.4460 -1.0465 19758TIP3 OH224378 4.747 3.058 1.294 0.0140 0.3053 -0.4399 19758TIP3 H124379 4.773 3.122 1.360 0.2012 0.6763 -0.8666 19758TIP3 H224380 4.693 3.108 1.233 -0.8662 -0.2302 -0.1100 19759TIP3 OH224381 6.933 10.278 8.905 -0.1621 0.0760 0.3915 19759TIP3 H124382 6.894 10.206 8.856 1.7712 -1.0734 0.4310 19759TIP3 H224383 6.895 10.270 8.993 0.2605 -1.1472 0.4896 19760TIP3 OH224384 9.791 1.891 4.202 -0.5524 0.6171 0.2231 19760TIP3 H124385 9.753 1.904 4.115 -2.8576 -0.8726 0.9051 19760TIP3 H224386 9.813 1.798 4.205 -0.3685 0.6793 1.1780 19761TIP3 OH224387 0.915 11.243 2.244 -0.4812 -0.0498 -0.0010 19761TIP3 H124388 0.980 11.306 2.277 -0.4509 0.2016 -0.5289 19761TIP3 H224389 0.919 11.171 2.306 -2.7214 1.7700 2.4797 19762TIP3 OH224390 6.686 1.199 0.681 -0.1813 -0.3963 0.6707 19762TIP3 H124391 6.609 1.232 0.728 -1.5098 -2.5423 0.1377 19762TIP3 H224392 6.695 1.109 0.711 1.8042 -0.3874 0.2553 19763TIP3 OH224393 11.165 5.245 0.153 0.3416 -0.0940 -0.1212 19763TIP3 H124394 11.178 5.330 0.110 -0.1118 -0.9067 -1.9916 19763TIP3 H224395 11.103 5.263 0.223 1.1489 1.3235 0.2656 19764TIP3 OH224396 2.986 1.255 12.276 0.9792 -0.0695 -0.1611 19764TIP3 H124397 3.011 1.183 12.219 2.2376 0.3851 -0.2136 19764TIP3 H224398 3.015 1.228 12.363 0.3939 -0.1319 0.0162 19765TIP3 OH224399 6.792 2.346 0.399 0.5418 -0.4719 0.1059 19765TIP3 H124400 6.782 2.257 0.432 3.9979 -1.3132 -0.7038 19765TIP3 H224401 6.830 2.395 0.472 -0.1057 0.0176 0.1259 19766TIP3 OH224402 4.113 4.096 1.094 -0.1954 -0.0561 -0.6856 19766TIP3 H124403 4.199 4.082 1.134 -0.2109 0.5059 -0.4557 19766TIP3 H224404 4.132 4.136 1.010 -0.2272 0.0177 -0.6578 19767TIP3 OH224405 7.944 0.784 2.269 0.1526 0.2831 0.1222 19767TIP3 H124406 8.004 0.854 2.244 0.6900 -0.0042 0.5601 19767TIP3 H224407 7.989 0.704 2.242 -1.4087 0.1564 -2.3557 19768TIP3 OH224408 3.977 3.908 9.937 0.0332 -0.3565 0.2378 19768TIP3 H124409 3.919 3.945 10.003 -2.2454 -1.9213 -0.7466 19768TIP3 H224410 4.010 3.827 9.976 -0.0433 -0.4707 0.0684 19769TIP3 OH224411 1.445 3.845 5.194 0.2165 -0.0786 0.2151 19769TIP3 H124412 1.435 3.898 5.115 1.0333 -3.4944 -2.3994 19769TIP3 H224413 1.357 3.814 5.213 0.0242 0.7187 0.6656 19770TIP3 OH224414 11.345 6.404 12.709 0.3914 -0.0199 -0.3199 19770TIP3 H124415 11.418 6.357 12.670 -0.1661 -0.3634 -0.9827 19770TIP3 H224416 11.373 6.496 12.710 1.6838 -0.3927 1.4453 19771TIP3 OH224417 0.030 2.712 2.547 -0.0275 -0.1367 -0.1454 19771TIP3 H124418 12.219 2.653 2.567 1.2941 -2.7598 -2.3957 19771TIP3 H224419 0.015 2.739 2.456 1.6964 -0.7006 -0.6532 19772TIP3 OH224420 4.642 0.560 13.843 0.0176 0.2723 0.0908 19772TIP3 H124421 4.655 0.592 13.933 -1.9608 -0.0713 0.5484 19772TIP3 H224422 4.623 0.638 13.792 1.3215 0.4901 -0.0916 19773TIP3 OH224423 6.256 7.981 12.327 0.1048 0.0681 -0.6487 19773TIP3 H124424 6.297 7.968 12.413 1.2398 2.4936 -0.7484 19773TIP3 H224425 6.297 7.915 12.272 0.9769 -0.1120 0.1770 19774TIP3 OH224426 1.066 4.987 12.054 0.1430 0.1374 -0.7062 19774TIP3 H124427 1.137 4.955 12.109 -0.1296 0.1112 -0.3605 19774TIP3 H224428 1.093 5.075 12.027 -0.7361 1.1295 1.4100 19775TIP3 OH224429 7.276 3.433 12.861 0.1199 -0.0178 -0.9053 19775TIP3 H124430 7.269 3.528 12.870 4.1267 0.7779 -3.6104 19775TIP3 H224431 7.275 3.417 12.766 -2.6991 -3.0723 -0.5495 19776TIP3 OH224432 0.689 1.035 13.078 0.1242 -0.4381 0.0211 19776TIP3 H124433 0.733 1.080 13.005 0.2716 -1.1304 -0.3188 19776TIP3 H224434 0.642 1.105 13.123 -0.4673 -0.0925 -1.0972 19777TIP3 OH224435 10.993 4.113 9.305 0.1023 0.6564 0.1326 19777TIP3 H124436 10.954 4.091 9.220 -0.5759 1.8226 0.1228 19777TIP3 H224437 11.087 4.120 9.287 0.0020 0.5624 -0.4429 19778TIP3 OH224438 3.014 5.302 13.131 0.3840 0.3262 0.5122 19778TIP3 H124439 2.930 5.343 13.111 0.3343 0.1936 0.4477 19778TIP3 H224440 3.020 5.304 13.227 -0.4107 -1.0599 0.6269 19779TIP3 OH224441 7.904 8.906 4.367 0.5242 0.2184 0.2898 19779TIP3 H124442 7.954 8.858 4.433 -0.0353 0.6262 1.0297 19779TIP3 H224443 7.857 8.973 4.417 0.1254 0.5625 -0.5322 19780TIP3 OH224444 3.215 2.228 12.908 0.5859 -0.3015 0.7424 19780TIP3 H124445 3.199 2.263 12.995 -0.5913 1.4480 -0.1148 19780TIP3 H224446 3.306 2.199 12.910 0.1904 -1.5949 2.9342 19781TIP3 OH224447 8.563 9.783 1.667 0.3484 0.0518 0.5652 19781TIP3 H124448 8.511 9.784 1.747 0.9100 0.4117 0.9391 19781TIP3 H224449 8.592 9.693 1.658 -1.6473 -0.5495 -0.5450 19782TIP3 OH224450 10.776 7.698 10.100 0.1972 0.2478 -0.3570 19782TIP3 H124451 10.791 7.730 10.011 -0.4457 -0.3477 -0.6814 19782TIP3 H224452 10.715 7.625 10.090 2.5182 -1.9118 0.2247 19783TIP3 OH224453 5.462 4.674 5.266 -0.0279 -0.2683 0.3591 19783TIP3 H124454 5.434 4.619 5.192 -0.7073 0.5145 0.0093 19783TIP3 H224455 5.385 4.677 5.323 0.4854 -0.8430 1.1057 19784TIP3 OH224456 8.017 11.424 1.404 0.9777 -0.0496 0.2780 19784TIP3 H124457 7.975 11.507 1.384 0.4685 -0.2090 0.6575 19784TIP3 H224458 7.990 11.365 1.333 0.3537 -0.2183 0.6482 19785TIP3 OH224459 5.571 4.148 12.394 -0.2541 -0.3406 0.8210 19785TIP3 H124460 5.576 4.202 12.315 0.1827 1.8458 2.2807 19785TIP3 H224461 5.611 4.065 12.368 0.5013 0.5586 -1.0730 19786TIP3 OH224462 2.552 4.606 13.398 0.1827 -0.0307 0.2645 19786TIP3 H124463 2.477 4.575 13.347 0.3854 -0.9366 0.5044 19786TIP3 H224464 2.628 4.580 13.346 0.3692 -0.4221 0.7283 19787TIP3 OH224465 4.886 2.603 0.823 1.0719 0.3354 -0.2666 19787TIP3 H124466 4.954 2.537 0.806 1.1850 -0.1076 1.6172 19787TIP3 H224467 4.811 2.551 0.853 -0.0255 0.8479 -1.9971 19788TIP3 OH224468 7.652 0.461 0.952 0.0532 0.4663 -0.4599 19788TIP3 H124469 7.582 0.514 0.990 0.8458 0.0186 1.7729 19788TIP3 H224470 7.607 0.385 0.914 -0.7215 0.2275 0.8670 19789TIP3 OH224471 4.357 9.042 11.162 0.0130 -0.4082 -0.0412 19789TIP3 H124472 4.276 9.045 11.213 0.1421 -1.3816 0.2541 19789TIP3 H224473 4.331 9.064 11.073 -0.3470 0.5596 0.2999 19790TIP3 OH224474 10.970 11.209 13.953 0.1810 -0.1373 -0.6659 19790TIP3 H124475 10.951 11.115 13.953 2.9833 -0.7877 -0.8727 19790TIP3 H224476 10.927 11.242 13.875 -0.7603 -1.2467 -0.6459 19791TIP3 OH224477 5.950 4.826 12.780 0.2413 1.0027 0.1893 19791TIP3 H124478 5.972 4.760 12.846 -1.3707 0.1779 -0.0445 19791TIP3 H224479 5.930 4.775 12.701 0.6252 1.8921 -0.5032 19792TIP3 OH224480 0.343 11.044 5.806 -1.1711 -0.1923 0.6764 19792TIP3 H124481 0.280 10.977 5.833 1.2183 -2.3107 1.3904 19792TIP3 H224482 0.371 11.086 5.888 0.7121 -1.5993 0.8333 19793TIP3 OH224483 4.925 1.647 2.014 0.4484 -0.0639 -0.1360 19793TIP3 H124484 4.869 1.724 2.005 0.1863 -0.1916 0.3394 19793TIP3 H224485 4.974 1.642 1.931 1.4687 1.3904 0.3353 19794TIP3 OH224486 4.196 5.510 3.895 -0.3353 0.4081 0.4108 19794TIP3 H124487 4.259 5.561 3.946 0.3540 0.0995 -0.1153 19794TIP3 H224488 4.143 5.465 3.961 0.8384 -0.3547 0.8773 19795TIP3 OH224489 11.156 7.274 11.324 -1.0279 0.1595 -0.0416 19795TIP3 H124490 11.141 7.280 11.418 -3.4941 -2.1963 -0.1561 19795TIP3 H224491 11.163 7.180 11.307 -0.8431 0.5042 -2.2448 19796TIP3 OH224492 7.558 0.138 3.739 0.5364 0.0472 -0.2861 19796TIP3 H124493 7.543 0.214 3.796 -1.3971 -1.3017 1.1435 19796TIP3 H224494 7.638 0.098 3.773 -0.0132 -0.1307 0.8501 19797TIP3 OH224495 6.600 10.407 10.250 -0.2078 0.0506 -0.1028 19797TIP3 H124496 6.689 10.375 10.235 -0.9962 -1.7068 -1.3887 19797TIP3 H224497 6.592 10.482 10.192 -0.2374 -1.1257 -1.6808 19798TIP3 OH224498 0.519 3.507 13.122 -0.2401 -0.1470 0.4033 19798TIP3 H124499 0.541 3.435 13.181 2.1142 -0.8403 -1.1837 19798TIP3 H224500 0.529 3.471 13.034 -0.1880 1.7950 -0.4549 19799TIP3 OH224501 3.384 6.518 0.383 -0.8765 -0.6144 0.0671 19799TIP3 H124502 3.379 6.430 0.420 3.7262 -1.5078 -0.8523 19799TIP3 H224503 3.373 6.505 0.289 2.1416 -0.7493 -0.3668 19800TIP3 OH224504 1.871 3.970 2.643 0.1316 -0.0346 0.0931 19800TIP3 H124505 1.853 3.912 2.717 0.0778 -1.1723 -0.7859 19800TIP3 H224506 1.870 4.058 2.681 -1.6268 -0.4490 1.1369 19801TIP3 OH224507 1.408 9.726 11.536 0.2741 -0.3005 0.4362 19801TIP3 H124508 1.423 9.799 11.595 -0.8254 -0.6705 1.2137 19801TIP3 H224509 1.489 9.718 11.486 0.4250 1.4149 0.3547 19802TIP3 OH224510 10.513 11.405 9.326 0.3297 -0.6355 -0.1081 19802TIP3 H124511 10.540 11.496 9.316 -0.5152 -0.4098 -0.4775 19802TIP3 H224512 10.458 11.389 9.249 -0.6262 -1.0392 0.6456 19803TIP3 OH224513 11.535 3.937 3.619 -0.0612 -0.5933 -0.1972 19803TIP3 H124514 11.518 3.905 3.530 2.8722 1.4691 -1.6696 19803TIP3 H224515 11.490 4.021 3.623 -1.2880 -1.2758 0.8042 19804TIP3 OH224516 11.173 3.130 13.011 0.4329 -0.0633 0.7216 19804TIP3 H124517 11.130 3.051 13.042 -0.4236 -0.2690 -0.9131 19804TIP3 H224518 11.263 3.103 12.993 -0.2920 -1.1939 -1.5591 19805TIP3 OH224519 6.635 7.496 1.022 0.5624 -0.3057 0.2051 19805TIP3 H124520 6.674 7.427 1.076 0.8789 -1.3866 -1.3438 19805TIP3 H224521 6.707 7.556 1.004 1.1381 -1.3314 -1.1239 19806TIP3 OH224522 9.339 9.131 2.071 0.4972 -0.0748 0.3363 19806TIP3 H124523 9.399 9.134 1.996 1.1963 1.4785 0.9167 19806TIP3 H224524 9.373 9.196 2.132 0.1537 -1.5578 2.1947 19807TIP3 OH224525 0.417 10.267 0.676 0.1865 0.5895 -0.0321 19807TIP3 H124526 0.396 10.179 0.709 -0.5548 1.1160 0.9608 19807TIP3 H224527 0.493 10.254 0.619 0.1492 -0.6810 0.1791 19808TIP3 OH224528 10.658 6.107 1.389 -0.1574 0.7546 0.1984 19808TIP3 H124529 10.587 6.161 1.424 1.1472 1.9551 1.0990 19808TIP3 H224530 10.702 6.163 1.325 0.3825 0.2627 0.1265 19809TIP3 OH224531 2.199 0.606 13.687 -0.4709 -0.6573 -0.6216 19809TIP3 H124532 2.183 0.567 13.772 -0.6119 -2.1489 -1.3088 19809TIP3 H224533 2.268 0.671 13.703 -2.0478 0.7314 1.0292 19810TIP3 OH224534 3.895 3.212 4.457 0.1618 -0.2398 -0.2383 19810TIP3 H124535 3.885 3.127 4.414 -0.2245 -0.1612 -0.3053 19810TIP3 H224536 3.974 3.249 4.417 0.7165 -0.8474 0.2622 19811TIP3 OH224537 1.319 0.694 10.322 0.2098 -0.0580 0.2784 19811TIP3 H124538 1.356 0.779 10.300 -0.0122 -0.1570 -0.5110 19811TIP3 H224539 1.380 0.630 10.285 -0.8855 -0.2203 -1.3695 19812TIP3 OH224540 8.391 10.982 13.631 0.1311 -0.8134 -0.5001 19812TIP3 H124541 8.458 10.948 13.573 0.8558 1.0341 -0.8247 19812TIP3 H224542 8.320 11.010 13.573 -1.1434 -3.0729 -0.1386 19813TIP3 OH224543 12.028 3.577 5.116 -0.5707 0.2532 -0.0857 19813TIP3 H124544 12.009 3.670 5.102 -0.8327 0.0787 -0.9351 19813TIP3 H224545 11.942 3.535 5.119 -0.4921 0.1346 1.1109 19814TIP3 OH224546 3.222 5.857 9.919 -0.8770 0.7813 -0.1330 19814TIP3 H124547 3.154 5.829 9.859 0.4247 1.0571 -1.8198 19814TIP3 H224548 3.190 5.939 9.955 -1.2445 1.1657 -1.2827 19815TIP3 OH224549 5.183 11.960 3.643 -0.0146 -0.7200 -0.2540 19815TIP3 H124550 5.201 12.032 3.583 2.6565 -1.2226 -0.1917 19815TIP3 H224551 5.175 11.883 3.586 0.9657 -0.9435 -0.1174 19816TIP3 OH224552 4.371 0.250 1.669 0.0069 -0.5400 0.1467 19816TIP3 H124553 4.463 0.230 1.653 -0.0674 -1.1929 0.4930 19816TIP3 H224554 4.360 0.340 1.638 0.3792 -0.9865 -1.3851 19817TIP3 OH224555 9.678 4.833 1.732 -0.2142 -0.1132 -0.4571 19817TIP3 H124556 9.773 4.829 1.721 0.1471 1.9055 1.2929 19817TIP3 H224557 9.649 4.900 1.669 -0.6426 -1.2993 -1.5714 19818TIP3 OH224558 4.853 1.044 13.444 0.4312 -0.2799 -0.6321 19818TIP3 H124559 4.873 0.988 13.369 -0.0786 -2.0284 0.4674 19818TIP3 H224560 4.893 1.000 13.519 0.4429 1.1113 0.2272 19819TIP3 OH224561 2.542 7.574 9.872 0.7145 0.1464 -0.7618 19819TIP3 H124562 2.608 7.533 9.817 -0.4942 -1.3238 -1.2026 19819TIP3 H224563 2.536 7.517 9.949 0.1584 0.4042 -0.6065 19820TIP3 OH224564 10.722 11.263 4.349 0.4906 0.3857 -0.3774 19820TIP3 H124565 10.814 11.271 4.324 1.0252 -2.0511 0.5657 19820TIP3 H224566 10.697 11.175 4.321 -1.2658 0.6408 0.2750 19821TIP3 OH224567 4.672 10.721 9.658 0.2471 0.4967 0.0967 19821TIP3 H124568 4.684 10.778 9.582 -1.9203 1.5859 0.4972 19821TIP3 H224569 4.672 10.780 9.733 2.8647 -0.6141 1.0863 19822TIP3 OH224570 3.310 2.667 11.368 -0.3670 0.6493 -0.2272 19822TIP3 H124571 3.221 2.640 11.392 0.2999 -1.4630 0.1364 19822TIP3 H224572 3.334 2.731 11.434 -1.4986 1.0067 -0.1393 19823TIP3 OH224573 10.613 6.658 3.473 -0.2172 -0.1837 -0.6274 19823TIP3 H124574 10.644 6.746 3.454 -1.6937 0.6896 0.7742 19823TIP3 H224575 10.693 6.606 3.484 0.7058 1.3843 0.3004 19824TIP3 OH224576 4.002 7.043 12.281 0.1645 -0.7330 0.2813 19824TIP3 H124577 4.068 7.004 12.338 0.8794 -0.3032 -0.2327 19824TIP3 H224578 3.925 7.054 12.337 0.4376 -1.4887 0.8197 19825TIP3 OH224579 5.980 10.784 13.653 -0.0535 0.2367 -0.0479 19825TIP3 H124580 5.997 10.693 13.676 0.0453 -0.1476 -1.5173 19825TIP3 H224581 6.062 10.814 13.612 1.4508 2.2835 3.8854 19826TIP3 OH224582 8.838 1.943 2.989 -0.2523 0.8107 0.2068 19826TIP3 H124583 8.843 1.943 3.085 0.4252 1.6687 0.1841 19826TIP3 H224584 8.922 1.977 2.960 0.3317 -1.2897 -0.7703 19827TIP3 OH224585 11.142 4.924 0.193 -0.1624 0.0779 -0.5762 19827TIP3 H124586 11.093 4.873 0.257 -0.6366 1.0934 -0.1105 19827TIP3 H224587 11.172 4.860 0.129 -1.3897 -0.6800 -0.4150 19828TIP3 OH224588 2.260 5.897 10.969 0.3795 0.6132 0.0668 19828TIP3 H124589 2.178 5.856 10.941 0.2023 0.7369 0.3950 19828TIP3 H224590 2.316 5.823 10.995 0.3164 0.5388 -0.0078 19829TIP3 OH224591 3.778 5.445 11.833 -0.0849 -0.0555 0.8048 19829TIP3 H124592 3.866 5.444 11.796 0.1091 0.6549 1.2283 19829TIP3 H224593 3.721 5.468 11.760 0.2708 1.1179 0.8852 19830TIP3 OH224594 0.220 10.427 0.561 -0.4827 -0.1219 -0.4769 19830TIP3 H124595 0.141 10.383 0.591 0.1146 -0.1764 1.0754 19830TIP3 H224596 0.292 10.383 0.606 0.2245 1.7040 0.2916 19831TIP3 OH224597 3.680 4.203 1.091 0.4115 0.7547 -0.4317 19831TIP3 H124598 3.730 4.155 1.158 -0.1358 -1.7919 -1.7254 19831TIP3 H224599 3.745 4.256 1.045 1.1874 0.6813 0.5535 19832TIP3 OH224600 11.046 10.546 11.685 -0.3830 0.3978 -0.2909 19832TIP3 H124601 11.123 10.566 11.738 0.1562 -0.4275 -0.7481 19832TIP3 H224602 11.068 10.579 11.598 -0.8374 0.7962 -0.2599 19833TIP3 OH224603 2.307 11.070 10.101 -0.3274 -0.2213 0.1717 19833TIP3 H124604 2.327 10.992 10.049 0.9786 0.7010 -0.7952 19833TIP3 H224605 2.351 11.141 10.054 -0.9775 1.0043 1.3593 19834TIP3 OH224606 2.606 2.101 9.716 -0.6048 -0.2516 0.3846 19834TIP3 H124607 2.619 2.162 9.643 -0.4015 0.0897 0.7038 19834TIP3 H224608 2.511 2.088 9.719 -0.6502 0.0648 0.3303 19835TIP3 OH224609 8.712 2.432 13.946 0.2489 -0.6477 -0.0863 19835TIP3 H124610 8.799 2.394 13.957 0.5152 -0.0734 -0.1737 19835TIP3 H224611 8.723 2.525 13.968 -0.0137 -0.2438 -1.5297 19836TIP3 OH224612 8.984 0.678 1.616 -0.1885 0.0730 -0.5680 19836TIP3 H124613 9.057 0.726 1.576 0.3875 -1.8308 -1.9676 19836TIP3 H224614 8.909 0.699 1.561 -0.9212 2.4105 1.1471 19837TIP3 OH224615 11.219 10.317 0.081 -0.0811 0.0834 -0.1925 19837TIP3 H124616 11.162 10.372 0.135 -1.0738 0.2191 -1.3266 19837TIP3 H224617 11.204 10.228 0.112 1.1497 0.3721 1.3169 19838TIP3 OH224618 8.637 8.708 13.180 -0.3951 0.1787 -0.7485 19838TIP3 H124619 8.570 8.753 13.129 -0.9262 0.1878 -0.0580 19838TIP3 H224620 8.634 8.617 13.149 -0.7131 0.1849 -0.7441 19839TIP3 OH224621 1.015 4.287 11.284 0.1890 0.1573 0.6146 19839TIP3 H124622 1.109 4.276 11.298 0.0202 -0.6883 1.1259 19839TIP3 H224623 0.985 4.335 11.361 0.1688 0.3020 0.5186 19840TIP3 OH224624 10.722 5.329 2.609 -0.2506 -0.3669 0.1788 19840TIP3 H124625 10.662 5.352 2.538 -0.7981 -0.5735 0.5699 19840TIP3 H224626 10.758 5.412 2.640 0.7094 -0.3278 -0.9464 19841TIP3 OH224627 9.371 3.934 2.006 0.0213 -0.2208 0.3461 19841TIP3 H124628 9.452 3.980 2.030 0.5300 -0.9622 0.0941 19841TIP3 H224629 9.331 3.990 1.940 0.0284 0.4417 0.8887 19842TIP3 OH224630 7.778 5.059 12.012 0.8149 -0.3791 -0.2688 19842TIP3 H124631 7.820 4.988 12.060 -0.3546 -0.2623 1.0081 19842TIP3 H224632 7.784 5.134 12.071 -0.1398 -0.0671 -0.5497 19843TIP3 OH224633 5.394 5.023 4.015 -0.0577 0.1101 -0.3794 19843TIP3 H124634 5.440 5.031 4.099 -0.6911 3.3730 -0.2341 19843TIP3 H224635 5.388 4.928 4.001 -0.9938 -0.6694 3.8313 19844TIP3 OH224636 6.085 12.103 3.457 0.5018 -0.0371 0.1673 19844TIP3 H124637 6.023 12.170 3.487 -0.1888 -0.6048 0.0267 19844TIP3 H224638 6.167 12.125 3.501 0.3085 0.9561 0.0518 19845TIP3 OH224639 8.558 0.303 0.668 -0.6298 -0.6039 -0.1700 19845TIP3 H124640 8.476 0.290 0.621 -0.6373 0.8790 -0.6283 19845TIP3 H224641 8.531 0.318 0.759 -0.7424 -1.6676 -0.0179 19846TIP3 OH224642 0.571 0.790 12.453 0.0639 0.1973 0.1179 19846TIP3 H124643 0.540 0.729 12.520 -0.7915 0.1500 -0.3096 19846TIP3 H224644 0.642 0.838 12.495 -0.4572 0.1635 1.0497 19847TIP3 OH224645 11.068 2.649 10.045 -0.2717 -0.0120 -0.0078 19847TIP3 H124646 11.067 2.652 9.949 -2.3361 0.8557 -0.0027 19847TIP3 H224647 11.125 2.575 10.066 1.4838 0.7266 -1.8465 19848TIP3 OH224648 9.752 11.070 8.472 -0.0985 -0.3707 -0.3868 19848TIP3 H124649 9.700 10.992 8.451 -0.1536 -0.1811 -1.0013 19848TIP3 H224650 9.687 11.140 8.476 0.0053 -0.2812 -0.2898 19849TIP3 OH224651 5.717 3.908 4.496 0.1006 0.6842 -0.3180 19849TIP3 H124652 5.737 3.866 4.580 3.2510 0.3560 -1.1293 19849TIP3 H224653 5.647 3.854 4.458 0.2635 -0.5597 1.0600 19850TIP3 OH224654 6.259 9.430 2.419 0.0198 0.5500 0.0488 19850TIP3 H124655 6.338 9.399 2.462 0.3184 0.4345 -0.5734 19850TIP3 H224656 6.269 9.404 2.327 -0.6088 0.7790 -0.0947 19851TIP3 OH224657 4.376 5.923 3.873 0.4500 -0.5547 -0.3961 19851TIP3 H124658 4.417 5.993 3.924 0.1519 -1.4698 1.1747 19851TIP3 H224659 4.317 5.968 3.813 0.8919 0.5743 -0.0067 19852TIP3 OH224660 0.858 1.246 5.497 0.1569 -0.2496 0.1807 19852TIP3 H124661 0.805 1.310 5.545 0.5845 0.2229 0.0373 19852TIP3 H224662 0.898 1.297 5.426 -0.1876 -0.8650 -0.4612 19853TIP3 OH224663 5.767 5.221 11.042 0.3824 -0.6535 -0.0320 19853TIP3 H124664 5.745 5.138 11.084 1.6896 -1.2946 -0.5714 19853TIP3 H224665 5.814 5.197 10.962 -0.2822 0.5864 -0.8391 19854TIP3 OH224666 2.336 7.740 9.811 0.3812 -0.3602 -0.6693 19854TIP3 H124667 2.279 7.666 9.792 0.3316 -0.2122 -1.0987 19854TIP3 H224668 2.420 7.699 9.833 0.1934 -0.5657 -0.3195 19855TIP3 OH224669 11.563 1.637 11.963 0.4714 -0.2319 0.0525 19855TIP3 H124670 11.513 1.638 12.044 -0.2661 1.7500 -0.3652 19855TIP3 H224671 11.499 1.618 11.895 -0.1729 3.5065 -0.6326 19856TIP3 OH224672 4.152 7.661 10.387 0.4126 0.1103 -0.5552 19856TIP3 H124673 4.102 7.736 10.356 -0.0688 0.3451 0.7191 19856TIP3 H224674 4.240 7.675 10.353 -0.3647 -0.3704 -2.9364 19857TIP3 OH224675 12.158 1.313 1.077 0.0102 -0.3318 0.2291 19857TIP3 H124676 12.110 1.387 1.038 -0.0194 -0.4360 0.0669 19857TIP3 H224677 12.191 1.347 1.160 0.4019 0.0137 -0.0637 19858TIP3 OH224678 11.420 4.882 2.845 0.0953 -0.1575 0.0945 19858TIP3 H124679 11.376 4.904 2.763 -0.4795 1.1203 0.7262 19858TIP3 H224680 11.396 4.791 2.861 -0.4989 -0.1518 -0.7018 19859TIP3 OH224681 11.269 7.210 1.578 -0.0450 -0.1682 0.6583 19859TIP3 H124682 11.239 7.208 1.487 -1.6129 -0.5851 1.1490 19859TIP3 H224683 11.226 7.135 1.619 0.3852 0.2005 1.8252 19860TIP3 OH224684 4.684 1.552 11.877 0.2460 -0.6452 -0.1825 19860TIP3 H124685 4.714 1.623 11.820 -0.2099 1.0781 1.6197 19860TIP3 H224686 4.729 1.567 11.960 -0.2869 -2.1675 0.4134 19861TIP3 OH224687 9.490 8.901 1.402 -0.0363 0.3752 0.1096 19861TIP3 H124688 9.580 8.881 1.377 -0.4675 0.2652 -1.4678 19861TIP3 H224689 9.453 8.816 1.428 0.2183 0.3752 0.4901 19862TIP3 OH224690 4.881 4.990 8.786 -0.2396 0.0674 0.0073 19862TIP3 H124691 4.828 5.013 8.862 1.2763 -0.1283 1.1869 19862TIP3 H224692 4.898 4.897 8.797 -0.1571 0.0004 -0.6769 19863TIP3 OH224693 8.727 8.716 5.653 -0.3691 0.3500 -0.5471 19863TIP3 H124694 8.752 8.808 5.647 2.0066 -0.0919 1.3540 19863TIP3 H224695 8.634 8.718 5.676 -0.1419 2.2870 0.3693 19864TIP3 OH224696 2.473 4.115 10.949 -0.1384 -0.0501 -0.3540 19864TIP3 H124697 2.445 4.198 10.986 1.0857 -0.3693 1.4079 19864TIP3 H224698 2.560 4.100 10.986 0.8196 -0.8556 -2.7067 19865TIP3 OH224699 11.486 8.350 4.780 0.3566 0.3821 -0.5228 19865TIP3 H124700 11.403 8.349 4.733 0.8969 -1.1139 -1.5372 19865TIP3 H224701 11.538 8.281 4.738 1.9643 1.0114 0.3464 19866TIP3 OH224702 7.872 1.540 11.191 1.0002 -0.0720 0.7101 19866TIP3 H124703 7.886 1.569 11.281 0.4011 -1.8741 1.4335 19866TIP3 H224704 7.900 1.614 11.137 0.0458 1.5968 2.3931 19867TIP3 OH224705 6.495 7.350 1.343 -0.2998 0.0177 -0.6976 19867TIP3 H124706 6.543 7.429 1.370 -0.6121 -0.3921 1.1911 19867TIP3 H224707 6.422 7.344 1.405 -1.9544 -0.2112 -2.5780 19868TIP3 OH224708 8.500 6.636 12.440 -0.0081 0.0782 0.2942 19868TIP3 H124709 8.559 6.601 12.507 -1.6991 -0.1548 1.7196 19868TIP3 H224710 8.412 6.617 12.472 -0.9301 2.0455 -0.8521 19869TIP3 OH224711 1.243 7.487 1.115 -0.3285 -0.3256 -0.1561 19869TIP3 H124712 1.168 7.477 1.056 1.7962 -1.4771 -2.8704 19869TIP3 H224713 1.273 7.398 1.129 1.9193 0.2126 -1.1424 19870TIP3 OH224714 3.702 8.178 4.788 -0.3211 -0.3948 0.3822 19870TIP3 H124715 3.769 8.188 4.720 0.1762 -1.0346 0.7587 19870TIP3 H224716 3.716 8.089 4.822 0.9031 0.6354 2.8269 19871TIP3 OH224717 2.382 1.190 9.545 -0.3909 -0.0100 -0.5342 19871TIP3 H124718 2.454 1.146 9.591 0.9868 0.4612 -2.1290 19871TIP3 H224719 2.331 1.231 9.614 1.7772 0.9547 0.5884 19872TIP3 OH224720 11.994 5.654 9.219 -0.2790 0.4667 -0.0837 19872TIP3 H124721 12.006 5.565 9.252 -1.1761 0.3060 -0.1765 19872TIP3 H224722 12.027 5.710 9.289 -1.4213 0.1022 0.7604 19873TIP3 OH224723 8.296 1.104 11.947 0.3169 -0.1624 0.0333 19873TIP3 H124724 8.272 1.193 11.922 -0.4257 -0.3304 0.1246 19873TIP3 H224725 8.391 1.108 11.961 0.1432 0.9101 1.1883 19874TIP3 OH224726 5.586 1.379 0.589 -0.0545 -0.0617 0.3442 19874TIP3 H124727 5.641 1.308 0.555 1.2744 0.3986 1.4518 19874TIP3 H224728 5.597 1.450 0.526 3.2830 1.1888 2.0832 19875TIP3 OH224729 1.004 10.070 9.492 0.1461 0.4175 0.1845 19875TIP3 H124730 1.067 10.119 9.439 -0.6815 -0.8247 -2.0585 19875TIP3 H224731 1.050 9.989 9.515 0.9826 1.4928 2.6329 19876TIP3 OH224732 7.943 9.442 3.253 -0.1016 0.0262 0.3650 19876TIP3 H124733 7.917 9.498 3.326 1.6978 0.9701 0.3445 19876TIP3 H224734 7.863 9.396 3.228 -0.9207 0.2396 2.4290 19877TIP3 OH224735 11.463 8.472 13.615 0.3079 0.0918 0.0837 19877TIP3 H124736 11.492 8.414 13.687 -1.3630 -1.1841 -0.2141 19877TIP3 H224737 11.405 8.535 13.657 0.1323 -0.0243 0.0165 19878TIP3 OH224738 6.800 1.597 11.148 -0.2450 0.2942 0.2822 19878TIP3 H124739 6.840 1.532 11.090 -1.1281 0.4861 -0.5800 19878TIP3 H224740 6.873 1.649 11.179 0.3279 -0.2510 -0.1175 19879TIP3 OH224741 5.373 3.576 9.660 0.5119 -0.2701 0.0423 19879TIP3 H124742 5.442 3.512 9.646 0.0464 -0.8237 0.2120 19879TIP3 H224743 5.298 3.542 9.612 0.4522 0.4967 -0.4225 19880TIP3 OH224744 11.662 11.530 2.061 -0.1145 -0.3534 0.5353 19880TIP3 H124745 11.584 11.516 2.007 -0.0230 -0.0923 0.3317 19880TIP3 H224746 11.648 11.475 2.138 0.4334 -1.9431 -0.4354 19881TIP3 OH224747 7.468 11.721 12.974 0.2923 -0.1490 -0.5307 19881TIP3 H124748 7.541 11.668 13.005 -0.6389 -1.1152 0.0722 19881TIP3 H224749 7.432 11.761 13.054 -0.4424 -0.4724 -0.6947 19882TIP3 OH224750 4.399 5.136 1.518 0.1216 -0.5951 0.2473 19882TIP3 H124751 4.492 5.126 1.540 -0.0517 -2.5234 0.2516 19882TIP3 H224752 4.398 5.150 1.423 0.5039 1.5104 0.5154 19883TIP3 OH224753 0.084 6.128 0.920 0.0247 0.1285 -0.1520 19883TIP3 H124754 0.165 6.161 0.958 0.0543 -2.8821 2.8140 19883TIP3 H224755 0.014 6.171 0.970 0.0368 -2.3856 2.2323 19884TIP3 OH224756 2.132 7.260 10.905 -0.4838 0.7029 0.3096 19884TIP3 H124757 2.187 7.202 10.852 -0.5582 0.5648 0.3827 19884TIP3 H224758 2.176 7.263 10.990 0.5867 2.2896 -0.2558 19885TIP3 OH224759 0.504 8.682 1.327 0.1419 0.6695 -0.2475 19885TIP3 H124760 0.522 8.686 1.421 0.4780 -1.9891 -0.1420 19885TIP3 H224761 0.423 8.631 1.320 1.0818 -0.7377 -1.4403 19886TIP3 OH224762 8.984 10.891 13.853 -0.5433 -0.1757 0.1892 19886TIP3 H124763 8.911 10.930 13.902 -0.9086 -1.1803 0.4673 19886TIP3 H224764 9.038 10.966 13.827 0.4471 0.3170 3.3275 19887TIP3 OH224765 6.786 5.019 13.319 0.0708 -0.0547 0.4498 19887TIP3 H124766 6.876 4.992 13.303 -0.1947 -0.3890 -0.5692 19887TIP3 H224767 6.792 5.084 13.389 1.0414 -0.4233 0.7279 19888TIP3 OH224768 11.122 4.748 3.902 0.5546 -0.3259 -0.2060 19888TIP3 H124769 11.167 4.785 3.977 1.4272 -0.7049 -0.5254 19888TIP3 H224770 11.068 4.819 3.868 -0.6887 -0.4400 1.3909 19889TIP3 OH224771 6.129 3.519 12.140 -0.1268 0.0880 -0.2336 19889TIP3 H124772 6.172 3.462 12.076 0.6677 -0.3666 0.6783 19889TIP3 H224773 6.166 3.606 12.123 0.5186 -0.1382 -0.0267 19890TIP3 OH224774 3.563 9.213 0.209 0.6143 -0.2681 0.3417 19890TIP3 H124775 3.567 9.218 0.304 -1.8799 -0.5890 0.5136 19890TIP3 H224776 3.558 9.120 0.189 -0.8247 -0.1519 0.0473 19891TIP3 OH224777 7.008 3.472 13.260 -0.2645 -0.8211 -0.2906 19891TIP3 H124778 7.066 3.516 13.197 0.2459 -2.0058 -0.6853 19891TIP3 H224779 7.066 3.413 13.308 -0.6455 0.0637 1.3235 19892TIP3 OH224780 4.058 9.224 1.913 -0.2888 -0.4432 0.1875 19892TIP3 H124781 3.979 9.228 1.967 0.0112 1.8961 0.5723 19892TIP3 H224782 4.072 9.131 1.897 -1.7344 -1.0566 2.1436 19893TIP3 OH224783 0.760 10.142 5.002 -0.0079 -0.5312 0.3204 19893TIP3 H124784 0.769 10.187 5.086 0.3967 -0.1519 0.0842 19893TIP3 H224785 0.839 10.088 4.996 0.8074 0.7090 -0.5476 19894TIP3 OH224786 8.398 9.245 9.002 -0.1078 -0.5734 -0.2816 19894TIP3 H124787 8.447 9.324 8.979 -1.0675 -0.1930 -1.1229 19894TIP3 H224788 8.404 9.189 8.925 -2.0246 0.0261 -0.9257 19895TIP3 OH224789 10.421 9.415 0.424 0.5799 -0.0678 0.7343 19895TIP3 H124790 10.458 9.432 0.510 1.5213 -0.7243 0.4705 19895TIP3 H224791 10.388 9.325 0.430 0.0744 0.1005 0.5935 19896TIP3 OH224792 11.711 2.228 3.505 -0.1043 0.5811 -0.1070 19896TIP3 H124793 11.677 2.164 3.567 -0.0098 -0.7453 -1.3755 19896TIP3 H224794 11.711 2.311 3.553 0.8957 -0.5571 1.9918 19897TIP3 OH224795 11.758 6.820 1.164 -0.0664 0.6542 0.1194 19897TIP3 H124796 11.823 6.886 1.140 1.1914 -1.0680 -1.5117 19897TIP3 H224797 11.809 6.750 1.205 -0.8617 -0.6348 -1.0052 19898TIP3 OH224798 9.970 5.626 1.336 0.2591 0.2840 -0.0019 19898TIP3 H124799 9.897 5.585 1.381 -1.0083 -0.4013 -2.4934 19898TIP3 H224800 9.961 5.719 1.355 -1.6690 0.2876 -0.6827 19899TIP3 OH224801 4.024 5.407 10.267 -0.3822 0.2809 -0.7290 19899TIP3 H124802 3.994 5.319 10.245 0.9450 -0.4413 0.1650 19899TIP3 H224803 4.116 5.408 10.239 -0.0516 0.9676 0.3182 19900TIP3 OH224804 1.782 11.567 0.249 0.2492 -0.1352 0.5849 19900TIP3 H124805 1.828 11.645 0.218 0.4960 -0.1904 0.8096 19900TIP3 H224806 1.838 11.532 0.318 0.6498 -1.0679 -0.1896 19901TIP3 OH224807 4.420 8.607 9.803 -0.0469 -0.2391 0.2400 19901TIP3 H124808 4.514 8.606 9.822 -0.1852 1.2098 1.1084 19901TIP3 H224809 4.382 8.661 9.872 -1.7679 -2.1642 0.8905 19902TIP3 OH224810 7.770 1.248 0.314 -0.0031 0.4075 -0.1493 19902TIP3 H124811 7.835 1.217 0.251 1.2199 -1.7691 2.0403 19902TIP3 H224812 7.701 1.286 0.260 1.7319 0.1821 -2.6922 19903TIP3 OH224813 7.649 6.924 4.705 -0.4222 0.2940 -0.0004 19903TIP3 H124814 7.714 6.870 4.659 0.1555 0.4671 0.6005 19903TIP3 H224815 7.681 6.928 4.795 -0.9993 0.8109 0.1865 19904TIP3 OH224816 2.472 1.057 1.296 0.0792 1.0174 0.2376 19904TIP3 H124817 2.523 0.995 1.243 -2.3224 0.4332 -1.5757 19904TIP3 H224818 2.497 1.143 1.263 2.3497 1.0242 1.7627 19905TIP3 OH224819 7.332 8.954 9.789 0.4953 -0.3895 0.4243 19905TIP3 H124820 7.274 8.995 9.853 1.0462 0.9751 0.0929 19905TIP3 H224821 7.385 9.026 9.756 1.8196 -1.4679 0.1240 19906TIP3 OH224822 7.587 11.995 10.473 -0.4467 -0.0767 0.1469 19906TIP3 H124823 7.544 11.916 10.441 -1.4017 1.1942 -1.9542 19906TIP3 H224824 7.668 12.001 10.422 -1.0294 0.9572 -0.7045 19907TIP3 OH224825 7.309 9.882 14.021 0.6466 -0.8404 -0.3127 19907TIP3 H124826 7.223 9.925 14.023 0.6914 -0.7725 0.3534 19907TIP3 H224827 7.290 9.790 14.040 0.8571 -0.5666 1.4568 19908TIP3 OH224828 3.468 1.379 0.257 -0.5708 -0.4915 -0.1657 19908TIP3 H124829 3.489 1.414 0.344 -0.2022 -0.2703 -0.3379 19908TIP3 H224830 3.441 1.456 0.206 1.4625 -0.2022 -0.9170 19909TIP3 OH224831 1.449 0.924 9.169 0.2727 0.2289 -0.4468 19909TIP3 H124832 1.373 0.900 9.117 2.0745 -1.4596 -2.5075 19909TIP3 H224833 1.444 1.019 9.178 -1.2707 0.3121 -1.8268 19910TIP3 OH224834 3.218 7.035 12.640 -0.3726 -0.0693 -0.3480 19910TIP3 H124835 3.186 6.951 12.673 0.9602 0.1727 1.7024 19910TIP3 H224836 3.242 7.016 12.549 -0.7304 -1.7328 -0.1365 19911TIP3 OH224837 12.075 8.859 0.723 -0.1238 -0.8105 -0.2836 19911TIP3 H124838 12.011 8.804 0.769 -1.1070 -1.1009 -1.9066 19911TIP3 H224839 12.146 8.872 0.787 -1.6372 -0.7406 1.4668 19912TIP3 OH224840 2.892 11.301 5.806 -0.4141 -0.7303 0.0469 19912TIP3 H124841 2.855 11.238 5.745 -0.9908 -0.2837 -0.0716 19912TIP3 H224842 2.822 11.364 5.821 -1.0552 -1.9703 2.8407 19913TIP3 OH224843 4.113 2.355 10.979 -0.1276 0.3452 -0.4510 19913TIP3 H124844 4.082 2.328 11.066 2.4260 -2.2390 -0.2128 19913TIP3 H224845 4.032 2.375 10.931 -1.6172 2.4308 2.5618 19914TIP3 OH224846 2.316 1.619 3.961 -0.5864 0.0974 0.0701 19914TIP3 H124847 2.284 1.661 3.882 -0.0201 0.7576 0.1761 19914TIP3 H224848 2.376 1.550 3.929 -0.3482 0.3710 -0.0765 19915TIP3 OH224849 10.411 1.221 0.202 -0.3335 -0.5248 -0.1797 19915TIP3 H124850 10.476 1.285 0.172 -1.0387 0.2606 -0.0845 19915TIP3 H224851 10.327 1.261 0.179 -0.8239 -0.8536 1.0022 19916TIP3 OH224852 0.545 8.180 10.148 -0.1658 0.1186 0.4347 19916TIP3 H124853 0.475 8.125 10.185 -0.7882 1.4866 1.3525 19916TIP3 H224854 0.612 8.117 10.121 -2.3917 -1.3904 -2.0288 19917TIP3 OH224855 1.119 1.765 10.270 -0.0196 0.3991 -0.3651 19917TIP3 H124856 1.138 1.840 10.213 -1.3809 0.1035 -1.2515 19917TIP3 H224857 1.024 1.762 10.276 0.0554 -0.1027 1.2658 19918TIP3 OH224858 0.582 2.759 11.289 0.6804 0.0891 -0.2486 19918TIP3 H124859 0.600 2.731 11.199 -1.2640 -0.0616 -0.6262 19918TIP3 H224860 0.577 2.855 11.283 1.0118 0.1121 -0.1962 19919TIP3 OH224861 9.045 4.680 12.564 0.3388 -0.6997 -0.4894 19919TIP3 H124862 9.029 4.748 12.498 -0.1687 0.4226 0.7491 19919TIP3 H224863 9.110 4.718 12.623 -0.7424 -0.8332 0.8353 19920TIP3 OH224864 11.781 3.867 13.819 -0.0253 0.1143 0.8910 19920TIP3 H124865 11.858 3.919 13.796 0.4036 -1.4866 -1.7080 19920TIP3 H224866 11.722 3.879 13.745 -1.8675 0.4744 2.3690 19921TIP3 OH224867 5.822 11.518 9.769 -0.5605 0.1166 -0.0902 19921TIP3 H124868 5.853 11.579 9.837 -0.7956 0.3423 -0.1836 19921TIP3 H224869 5.848 11.432 9.801 3.0735 0.4563 -1.6332 19922TIP3 OH224870 4.425 3.060 2.881 -0.4740 -0.4156 -0.3073 19922TIP3 H124871 4.356 3.000 2.854 1.0375 -1.5316 -1.9921 19922TIP3 H224872 4.461 3.093 2.798 -0.2048 1.5930 0.5618 19923TIP3 OH224873 7.586 11.766 2.538 -0.1673 -0.0865 -0.2045 19923TIP3 H124874 7.643 11.780 2.462 1.8903 -0.7073 1.1282 19923TIP3 H224875 7.623 11.689 2.582 -3.3174 -1.8595 -0.3312 19924TIP3 OH224876 7.157 1.362 12.899 0.3471 -0.2743 0.3465 19924TIP3 H124877 7.243 1.401 12.913 0.9604 -1.4163 -0.0707 19924TIP3 H224878 7.138 1.380 12.807 0.2665 -0.2434 0.3698 19925TIP3 OH224879 11.208 11.694 1.854 0.2891 0.5199 0.0431 19925TIP3 H124880 11.157 11.710 1.933 -0.2073 -0.1391 -0.1432 19925TIP3 H224881 11.149 11.717 1.782 0.0362 -0.7977 -0.1910 19926TIP3 OH224882 4.004 10.484 11.701 0.3196 0.9379 0.1688 19926TIP3 H124883 3.938 10.419 11.676 0.8586 0.3523 0.2432 19926TIP3 H224884 4.011 10.541 11.625 0.4709 0.3880 -0.2357 19927TIP3 OH224885 0.866 0.915 11.617 0.3297 0.1340 -1.2832 19927TIP3 H124886 0.878 0.928 11.523 -1.2580 -0.6098 -1.6340 19927TIP3 H224887 0.782 0.957 11.637 0.0019 -0.8345 -0.4868 19928TIP3 OH224888 2.005 2.948 11.055 -0.0355 0.1403 0.7070 19928TIP3 H124889 2.061 3.002 11.000 -1.7989 -1.1722 -2.7195 19928TIP3 H224890 1.933 3.006 11.080 -1.3926 -0.1553 -2.0958 19929TIP3 OH224891 4.385 2.701 10.439 -0.7240 -0.0458 0.9567 19929TIP3 H124892 4.480 2.696 10.448 -0.6303 -1.9404 -0.4698 19929TIP3 H224893 4.351 2.692 10.528 0.3897 4.2376 2.0675 19930TIP3 OH224894 4.398 0.836 2.914 -0.2796 0.4554 -0.4755 19930TIP3 H124895 4.349 0.916 2.933 1.1537 1.1837 0.3459 19930TIP3 H224896 4.471 0.865 2.860 0.1140 -0.3439 -0.3854 19931TIP3 OH224897 1.840 2.285 14.140 -0.4476 -0.2938 0.0256 19931TIP3 H124898 1.750 2.290 14.109 -0.8110 0.2857 1.1166 19931TIP3 H224899 1.873 2.375 14.132 -0.0033 -0.4782 -0.2490 19932TIP3 OH224900 3.362 7.741 10.668 -0.1089 -0.4054 0.6419 19932TIP3 H124901 3.314 7.738 10.750 1.4222 1.7190 1.7005 19932TIP3 H224902 3.431 7.806 10.682 0.2364 0.0292 -2.3159 19933TIP3 OH224903 11.061 9.239 4.821 0.3467 0.3840 0.5264 19933TIP3 H124904 10.999 9.193 4.765 -1.4216 0.6558 2.1269 19933TIP3 H224905 11.089 9.174 4.885 -1.6204 1.2083 2.3656 19934TIP3 OH224906 3.129 7.901 11.879 -0.0276 0.2152 -0.3153 19934TIP3 H124907 3.056 7.962 11.890 0.8227 1.0602 1.0512 19934TIP3 H224908 3.138 7.859 11.965 -0.6641 -1.9656 -1.2609 19935TIP3 OH224909 11.472 9.546 11.338 -0.1618 0.2469 0.3424 19935TIP3 H124910 11.431 9.631 11.328 -0.3474 0.0105 -1.0414 19935TIP3 H224911 11.539 9.559 11.406 -1.1701 1.1094 1.2009 19936TIP3 OH224912 0.703 3.298 10.167 0.1272 -0.4639 -0.0408 19936TIP3 H124913 0.624 3.344 10.196 0.5949 1.3337 -1.4554 19936TIP3 H224914 0.714 3.323 10.076 3.2463 0.7522 0.5266 19937TIP3 OH224915 9.547 9.088 13.753 -0.1936 -0.3177 0.3444 19937TIP3 H124916 9.638 9.118 13.754 -0.0157 -0.7074 -1.3525 19937TIP3 H224917 9.535 9.044 13.837 0.8032 0.7741 1.0974 19938TIP3 OH224918 7.633 2.103 13.771 -0.3934 -0.4913 0.2912 19938TIP3 H124919 7.673 2.017 13.761 0.0792 -0.2388 -0.0258 19938TIP3 H224920 7.627 2.116 13.865 -0.1600 -0.7291 0.3405 19939TIP3 OH224921 2.930 0.175 3.972 0.4824 -0.5165 0.1980 19939TIP3 H124922 2.948 0.151 4.062 0.4456 -1.5096 -0.0505 19939TIP3 H224923 3.013 0.209 3.939 -0.0263 1.9281 1.2106 19940TIP3 OH224924 5.827 4.871 1.559 -0.0422 -0.0053 0.0988 19940TIP3 H124925 5.904 4.895 1.610 0.9876 0.0419 -1.4163 19940TIP3 H224926 5.819 4.940 1.494 0.2924 -1.4073 -1.4960 19941TIP3 OH224927 0.574 1.828 3.137 0.6224 0.1679 -0.1969 19941TIP3 H124928 0.569 1.828 3.042 0.4185 -0.8510 -0.2036 19941TIP3 H224929 0.658 1.788 3.157 0.1779 -0.6802 0.0428 19942TIP3 OH224930 8.779 11.176 1.820 0.2923 0.5931 0.0055 19942TIP3 H124931 8.874 11.168 1.822 0.2856 0.2201 -0.6892 19942TIP3 H224932 8.758 11.189 1.727 -0.3607 0.2426 0.0942 19943TIP3 OH224933 2.787 4.261 9.132 0.4240 -0.0153 0.5314 19943TIP3 H124934 2.870 4.263 9.084 1.6038 0.1264 2.4492 19943TIP3 H224935 2.788 4.177 9.178 0.1605 0.5576 1.6116 19944TIP3 OH224936 1.307 8.708 1.126 -0.5319 0.7814 -0.1624 19944TIP3 H124937 1.371 8.655 1.172 -1.6866 1.9490 3.0772 19944TIP3 H224938 1.344 8.797 1.127 -2.2045 1.5604 2.1352 19945TIP3 OH224939 12.066 9.377 0.685 0.2683 0.4735 0.1723 19945TIP3 H124940 12.027 9.456 0.648 2.1428 0.9564 -0.8922 19945TIP3 H224941 12.093 9.325 0.609 -0.2340 -0.8436 0.8591 19946TIP3 OH224942 11.547 10.052 10.754 0.3536 0.1749 -0.0308 19946TIP3 H124943 11.609 10.101 10.809 0.1365 1.3921 -0.8441 19946TIP3 H224944 11.469 10.044 10.808 0.6986 -0.0739 0.4440 19947TIP3 OH224945 6.569 5.264 11.451 -0.5548 -0.3581 0.1691 19947TIP3 H124946 6.563 5.204 11.376 1.6527 -1.9489 1.1413 19947TIP3 H224947 6.523 5.219 11.521 1.4695 -1.2235 1.0221 19948TIP3 OH224948 7.635 7.389 11.930 -0.4739 -0.4030 0.0463 19948TIP3 H124949 7.540 7.398 11.924 -0.6551 -1.7292 0.5259 19948TIP3 H224950 7.670 7.455 11.869 -1.6915 0.0610 -0.1727 19949TIP3 OH224951 6.042 1.549 11.437 -0.1315 -0.0049 0.0991 19949TIP3 H124952 5.950 1.523 11.426 0.0265 -1.0241 0.9664 19949TIP3 H224953 6.076 1.554 11.348 -1.2536 1.3049 -0.2919 19950TIP3 OH224954 5.320 6.169 1.426 0.8248 0.1370 0.1735 19950TIP3 H124955 5.359 6.210 1.503 -1.2088 2.5792 0.0281 19950TIP3 H224956 5.226 6.167 1.446 0.4706 -1.0382 -1.4370 19951TIP3 OH224957 9.663 5.612 13.711 -0.3828 0.0955 -0.0409 19951TIP3 H124958 9.752 5.641 13.730 -0.4058 -0.3331 0.7255 19951TIP3 H224959 9.646 5.542 13.774 -0.1818 -1.9134 -2.0657 19952TIP3 OH224960 7.269 1.514 0.207 0.2246 -0.3464 0.2092 19952TIP3 H124961 7.257 1.571 0.131 -2.5141 -0.4117 0.4898 19952TIP3 H224962 7.330 1.561 0.263 0.1044 1.0492 -0.7791 19953TIP3 OH224963 10.706 6.921 1.719 -0.2378 0.4358 -0.0709 19953TIP3 H124964 10.678 7.012 1.728 -1.3434 0.0076 1.1972 19953TIP3 H224965 10.769 6.908 1.790 -1.7791 -0.3546 1.2425 19954TIP3 OH224966 0.461 5.590 1.148 -0.4542 0.2826 0.3901 19954TIP3 H124967 0.416 5.506 1.135 -2.5249 1.2606 0.7925 19954TIP3 H224968 0.553 5.570 1.133 -0.9146 -1.9940 0.1531 19955TIP3 OH224969 3.937 3.821 12.014 -0.2717 -0.1432 0.0890 19955TIP3 H124970 3.961 3.841 11.923 -0.1812 -0.2696 0.0844 19955TIP3 H224971 3.979 3.737 12.031 -0.3790 -0.1702 0.2138 19956TIP3 OH224972 7.052 3.290 4.335 -0.4777 -0.3602 -0.2449 19956TIP3 H124973 7.078 3.364 4.280 -0.2254 -0.2272 0.0502 19956TIP3 H224974 6.957 3.288 4.330 -0.4481 -0.4720 -0.8484 19957TIP3 OH224975 11.937 2.339 12.868 -0.2829 0.0421 0.1541 19957TIP3 H124976 11.971 2.429 12.871 2.0874 -0.6749 -2.1442 19957TIP3 H224977 11.858 2.345 12.815 -0.6316 0.8607 0.7352 19958TIP3 OH224978 5.690 3.905 4.766 -0.2166 0.4055 -0.3142 19958TIP3 H124979 5.780 3.931 4.784 -0.0200 0.7864 -1.6647 19958TIP3 H224980 5.666 3.846 4.837 1.4636 -0.5472 -0.5046 19959TIP3 OH224981 2.132 6.067 11.716 0.1403 -0.7657 0.3956 19959TIP3 H124982 2.076 5.993 11.696 0.7134 -1.4124 1.1364 19959TIP3 H224983 2.079 6.144 11.695 -0.5732 -1.3753 -0.0686 19960TIP3 OH224984 9.290 3.820 9.623 -0.0067 0.3710 0.1675 19960TIP3 H124985 9.278 3.846 9.714 -1.7403 -1.3908 0.5034 19960TIP3 H224986 9.378 3.782 9.620 -0.0997 0.0458 1.2101 19961TIP3 OH224987 7.779 1.198 12.765 0.2279 -0.4473 0.3559 19961TIP3 H124988 7.751 1.108 12.785 1.0783 -0.7734 0.1278 19961TIP3 H224989 7.847 1.187 12.699 1.3955 0.2747 1.4188 19962TIP3 OH224990 5.586 2.651 4.930 0.9027 0.2121 -0.0604 19962TIP3 H124991 5.624 2.597 4.861 1.2256 1.0165 -0.5230 19962TIP3 H224992 5.636 2.733 4.927 -0.8370 1.2957 -0.6564 19963TIP3 OH224993 2.085 10.683 2.404 0.2513 0.2867 0.0733 19963TIP3 H124994 2.130 10.755 2.447 0.0630 0.1766 0.4570 19963TIP3 H224995 2.076 10.615 2.472 -1.2892 0.6523 0.2809 19964TIP3 OH224996 1.829 2.753 11.547 0.5692 -0.0142 -0.0764 19964TIP3 H124997 1.850 2.693 11.476 -2.2574 -0.7668 -0.4274 19964TIP3 H224998 1.842 2.701 11.627 -1.4933 -1.0792 -0.3623 19965TIP3 OH224999 1.930 2.691 12.428 0.0252 -0.4140 0.3505 19965TIP3 H125000 2.011 2.740 12.413 -0.9581 0.6599 -1.8817 19965TIP3 H225001 1.934 2.619 12.365 -0.7595 -0.3490 0.2229 19966TIP3 OH225002 10.941 10.098 11.281 0.2026 0.0494 -0.2995 19966TIP3 H125003 10.856 10.063 11.305 1.2503 -1.3203 1.7316 19966TIP3 H225004 10.945 10.184 11.321 0.4738 -0.6845 1.3137 19967TIP3 OH225005 5.126 2.689 0.058 0.3744 -0.1656 -0.2587 19967TIP3 H125006 5.048 2.663 0.108 1.0199 1.7649 1.8987 19967TIP3 H225007 5.124 2.632 14.214 -2.5436 -0.9565 0.2595 19968TIP3 OH225008 8.561 1.742 1.991 -0.3517 -0.6339 -0.1595 19968TIP3 H125009 8.570 1.805 1.919 0.9874 -1.4253 -0.7158 19968TIP3 H225010 8.638 1.685 1.983 0.1752 -0.3939 2.2417 19969TIP3 OH225011 11.492 1.830 13.917 0.1351 -0.1116 0.6932 19969TIP3 H125012 11.453 1.898 13.972 0.4003 0.6465 -0.0294 19969TIP3 H225013 11.495 1.752 13.973 -1.6373 0.0262 1.0362 19970TIP3 OH225014 0.498 2.063 2.246 -0.4626 -0.1251 -0.3378 19970TIP3 H125015 0.473 2.127 2.179 0.2049 0.7646 0.2420 19970TIP3 H225016 0.425 2.063 2.308 -0.4537 0.0806 -0.3284 19971TIP3 OH225017 11.565 0.468 13.598 -0.0905 0.3576 -0.5376 19971TIP3 H125018 11.657 0.446 13.612 -0.3382 -2.4640 -2.4522 19971TIP3 H225019 11.518 0.413 13.661 -0.5142 1.7993 0.4457 19972TIP3 OH225020 0.459 10.181 2.004 0.8584 0.7026 -0.4626 19972TIP3 H125021 0.406 10.254 1.973 0.0009 0.2089 -0.1986 19972TIP3 H225022 0.544 10.220 2.025 -0.3548 2.1646 2.1983 19973TIP3 OH225023 10.123 11.782 0.200 0.2033 -0.2775 0.3973 19973TIP3 H125024 10.081 11.861 0.164 0.7042 -0.1233 0.1422 19973TIP3 H225025 10.105 11.714 0.135 -0.3034 -0.3948 0.6596 19974TIP3 OH225026 8.106 4.383 13.109 -0.3490 -0.1146 0.6013 19974TIP3 H125027 8.144 4.341 13.186 0.2534 -2.0549 -0.6614 19974TIP3 H225028 8.181 4.410 13.057 -0.7348 2.2890 1.1724 19975TIP3 OH225029 4.479 6.403 11.876 0.1364 0.0122 -0.5585 19975TIP3 H125030 4.493 6.356 11.794 -0.0339 -0.1169 -0.5143 19975TIP3 H225031 4.562 6.448 11.893 0.1775 0.0261 -0.7938 19976TIP3 OH225032 6.823 0.906 11.844 -0.2720 -0.3293 -0.0816 19976TIP3 H125033 6.865 0.825 11.816 1.5370 0.0516 1.3265 19976TIP3 H225034 6.749 0.878 11.899 -0.5892 -1.0093 -0.8377 19977TIP3 OH225035 9.611 12.162 1.631 -0.0383 -0.2947 -0.1505 19977TIP3 H125036 9.698 12.124 1.647 -0.0347 -1.2133 -2.0541 19977TIP3 H225037 9.625 12.221 1.557 -1.1376 -0.8974 -0.8533 19978TIP3 OH225038 5.752 4.206 11.219 0.2998 0.9745 0.0548 19978TIP3 H125039 5.771 4.212 11.125 -0.4001 -0.7920 -0.2250 19978TIP3 H225040 5.834 4.234 11.261 0.3775 2.5396 -1.0395 19979TIP3 OH225041 2.923 5.163 2.556 0.3716 0.8081 0.0750 19979TIP3 H125042 2.841 5.190 2.515 0.2959 1.8804 0.9047 19979TIP3 H225043 2.952 5.089 2.504 -0.5749 1.0915 -0.8851 19980TIP3 OH225044 0.214 2.684 2.854 -0.1154 0.4802 0.5546 19980TIP3 H125045 0.210 2.777 2.832 1.5305 0.4404 -0.0065 19980TIP3 H225046 0.143 2.645 2.803 -0.0941 1.2684 -0.0939 19981TIP3 OH225047 10.954 4.957 9.390 0.7742 0.2056 0.4767 19981TIP3 H125048 10.994 5.034 9.430 1.6706 0.3036 -0.5860 19981TIP3 H225049 10.865 4.956 9.426 0.9935 1.2866 1.1081 19982TIP3 OH225050 7.049 11.469 3.540 -0.0381 -0.1310 -0.1029 19982TIP3 H125051 6.957 11.470 3.567 -0.0121 0.3752 -0.0072 19982TIP3 H225052 7.049 11.505 3.452 0.2864 2.1050 0.7339 19983TIP3 OH225053 6.386 10.870 12.330 0.7178 -0.6391 -0.0744 19983TIP3 H125054 6.355 10.876 12.421 1.9517 0.4369 0.3002 19983TIP3 H225055 6.398 10.776 12.316 -0.7010 -0.9299 0.4257 19984TIP3 OH225056 0.036 7.081 11.639 0.0298 0.2096 0.3815 19984TIP3 H125057 0.113 7.135 11.621 0.1349 0.7228 2.1633 19984TIP3 H225058 12.225 7.127 11.596 0.3227 1.1413 0.8589 19985TIP3 OH225059 1.441 5.467 0.746 0.1193 -0.3418 0.0239 19985TIP3 H125060 1.442 5.376 0.777 0.2582 0.3138 2.1172 19985TIP3 H225061 1.530 5.483 0.714 1.1533 -0.0222 2.7835 19986TIP3 OH225062 2.428 8.697 1.437 0.6981 0.3325 0.6627 19986TIP3 H125063 2.398 8.609 1.414 0.8662 0.2122 0.9036 19986TIP3 H225064 2.367 8.726 1.506 0.4358 0.5377 0.3477 19987TIP3 OH225065 0.225 1.528 11.051 0.4124 -0.0371 0.0216 19987TIP3 H125066 0.197 1.578 10.975 2.2216 0.2264 -0.5235 19987TIP3 H225067 0.144 1.493 11.088 -0.5584 0.2721 -1.7021 19988TIP3 OH225068 5.174 1.534 2.160 -0.4557 0.4563 0.0294 19988TIP3 H125069 5.102 1.590 2.132 -1.0382 -0.2946 0.0040 19988TIP3 H225070 5.248 1.593 2.171 -1.4541 1.4828 1.5625 19989TIP3 OH225071 1.588 4.050 4.866 0.2548 -0.0861 -0.0685 19989TIP3 H125072 1.511 4.071 4.919 -1.2922 -0.5388 -1.9645 19989TIP3 H225073 1.641 3.994 4.922 -1.4554 -0.8269 0.9054 19990TIP3 OH225074 5.101 2.986 2.809 0.3027 0.2201 -0.2952 19990TIP3 H125075 5.132 2.929 2.740 0.7044 1.0936 -0.8529 19990TIP3 H225076 5.033 3.040 2.768 1.0665 1.2649 -0.2372 19991TIP3 OH225077 11.320 3.345 9.264 -0.2665 1.0600 0.4924 19991TIP3 H125078 11.368 3.276 9.219 -1.2564 0.1246 0.8103 19991TIP3 H225079 11.380 3.420 9.267 -0.1145 1.1208 -2.2393 19992TIP3 OH225080 8.413 2.019 0.701 -0.7992 -0.4185 0.2129 19992TIP3 H125081 8.324 1.991 0.680 0.0523 -2.5032 -0.9716 19992TIP3 H225082 8.469 1.954 0.658 1.2709 -0.3671 2.5808 19993TIP3 OH225083 7.054 10.953 2.102 0.0635 -0.2464 0.3799 19993TIP3 H125084 7.031 10.999 2.183 0.6530 0.0468 0.3897 19993TIP3 H225085 6.987 10.886 2.092 -1.3887 1.1989 -0.1227 19994TIP3 OH225086 8.292 11.524 1.463 -0.6675 0.7043 0.0671 19994TIP3 H125087 8.225 11.469 1.505 -2.6400 1.0315 -2.4383 19994TIP3 H225088 8.250 11.557 1.384 2.4680 1.0179 -1.6086 19995TIP3 OH225089 0.210 3.769 13.986 0.2378 -0.2352 -0.3730 19995TIP3 H125090 0.175 3.683 14.013 0.9874 -1.5060 -3.1535 19995TIP3 H225091 0.133 3.817 13.956 -0.2002 0.1772 1.2768 19996TIP3 OH225092 12.165 1.025 2.489 -0.5095 -0.2579 -0.9399 19996TIP3 H125093 12.191 0.951 2.543 -0.0182 0.8734 0.4342 19996TIP3 H225094 12.215 1.014 2.408 0.3566 -0.8671 -0.3412 19997TIP3 OH225095 7.253 0.330 3.007 0.2877 -0.5939 -0.2028 19997TIP3 H125096 7.197 0.393 3.052 -0.6131 -0.2699 -1.7161 19997TIP3 H225097 7.203 0.304 2.929 1.6551 -1.3674 -0.8658 19998TIP3 OH225098 4.575 0.992 13.556 0.3248 -0.0177 0.9126 19998TIP3 H125099 4.493 0.948 13.533 0.1552 1.2670 -1.2344 19998TIP3 H225100 4.642 0.924 13.551 0.0748 -0.1613 -2.3635 19999TIP3 OH225101 6.690 11.029 2.526 -0.1542 0.3407 0.1307 19999TIP3 H125102 6.641 10.949 2.546 -0.7139 0.5226 -0.4955 19999TIP3 H225103 6.671 11.088 2.600 -0.7789 0.3625 -0.0405 20000TIP3 OH225104 8.230 1.404 4.722 -0.5879 -0.2855 0.3069 20000TIP3 H125105 8.159 1.441 4.669 -0.7909 1.1489 1.5102 20000TIP3 H225106 8.208 1.429 4.812 1.8948 1.0149 0.6179 20001TIP3 OH225107 10.650 4.987 4.936 -0.2800 -0.8169 0.0731 20001TIP3 H125108 10.657 4.898 4.972 0.4329 -0.4102 0.9896 20001TIP3 H225109 10.555 5.001 4.926 -0.5670 -0.7854 2.3030 20002TIP3 OH225110 1.932 2.621 5.041 0.0857 0.8032 -0.2139 20002TIP3 H125111 1.918 2.715 5.033 -1.5994 0.6698 0.6932 20002TIP3 H225112 1.937 2.604 5.135 2.2906 0.1922 -0.3856 20003TIP3 OH225113 8.748 11.009 12.801 0.0755 -0.2305 -0.0070 20003TIP3 H125114 8.691 10.943 12.841 -1.3073 0.4288 -0.8299 20003TIP3 H225115 8.803 11.040 12.873 2.0108 -3.4573 0.1113 20004TIP3 OH225116 11.226 4.932 11.729 1.3643 0.1819 0.0966 20004TIP3 H125117 11.193 4.987 11.800 0.5690 -1.7152 1.2643 20004TIP3 H225118 11.160 4.863 11.719 0.5009 1.2937 -3.7299 20005TIP3 OH225119 2.998 5.838 4.900 -0.2449 -0.2150 -0.2687 20005TIP3 H125120 2.943 5.897 4.953 0.9035 0.5701 0.0879 20005TIP3 H225121 3.028 5.892 4.827 1.0631 -0.2565 0.2172 20006TIP3 OH225122 11.689 7.403 1.576 0.0506 -0.0507 0.2238 20006TIP3 H125123 11.636 7.351 1.516 -0.6175 0.0528 0.7059 20006TIP3 H225124 11.647 7.391 1.661 0.7758 0.0812 0.6115 20007TIP3 OH225125 2.717 11.930 4.600 -0.4292 0.7328 0.3111 20007TIP3 H125126 2.697 11.889 4.516 1.3558 1.6236 -0.6080 20007TIP3 H225127 2.789 11.990 4.580 1.2698 -0.3249 2.8056 20008TIP3 OH225128 7.844 5.029 2.542 0.2706 -0.0147 -0.4126 20008TIP3 H125129 7.934 5.041 2.513 0.7481 0.2146 1.0968 20008TIP3 H225130 7.807 5.118 2.546 1.1752 0.3244 2.5504 20009TIP3 OH225131 11.849 5.625 12.143 0.4832 0.1947 0.1386 20009TIP3 H125132 11.852 5.639 12.238 0.7471 -0.3667 0.2186 20009TIP3 H225133 11.923 5.567 12.125 -0.3280 -0.7421 -0.2269 20010TIP3 OH225134 0.606 2.313 11.698 0.1820 0.7856 0.0233 20010TIP3 H125135 0.548 2.288 11.770 0.1954 1.9313 0.4599 20010TIP3 H225136 0.669 2.241 11.692 -0.4687 0.1632 0.4353 20011TIP3 OH225137 7.772 11.694 10.070 0.4366 -0.2752 0.3446 20011TIP3 H125138 7.803 11.768 10.019 -0.8558 0.2310 0.2434 20011TIP3 H225139 7.751 11.731 10.156 -1.0170 -0.3182 0.0335 20012TIP3 OH225140 3.489 2.744 3.217 1.0193 0.0500 -0.0217 20012TIP3 H125141 3.495 2.701 3.131 0.6604 0.6476 -0.3485 20012TIP3 H225142 3.530 2.682 3.277 2.9508 0.4073 -0.8949 20013TIP3 OH225143 5.635 8.018 11.618 0.0227 -0.1246 0.0293 20013TIP3 H125144 5.582 8.083 11.574 0.0692 0.2699 0.5441 20013TIP3 H225145 5.630 7.940 11.562 -0.1221 0.2840 -0.5255 20014TIP3 OH225146 7.951 10.988 12.111 -0.5234 -0.3194 0.2731 20014TIP3 H125147 7.934 10.972 12.204 -3.3388 -1.4112 -0.3430 20014TIP3 H225148 8.013 10.919 12.086 -2.1072 -1.9599 0.7083 20015TIP3 OH225149 6.519 2.447 1.669 0.5212 0.0968 0.0687 20015TIP3 H125150 6.603 2.485 1.696 0.4885 0.6703 -0.6374 20015TIP3 H225151 6.531 2.424 1.577 0.2437 -0.7947 0.2405 20016TIP3 OH225152 5.657 4.794 10.950 -0.2793 0.3406 0.0223 20016TIP3 H125153 5.749 4.798 10.922 -0.4527 0.5409 -0.5505 20016TIP3 H225154 5.656 4.730 11.020 -0.5309 -4.0140 -3.4900 20017TIP3 OH225155 10.685 9.022 2.447 0.4044 -0.3776 0.3662 20017TIP3 H125156 10.755 9.008 2.384 1.3916 0.5513 1.2270 20017TIP3 H225157 10.662 9.114 2.439 -0.1651 -0.4840 0.6652 20018TIP3 OH225158 0.750 4.962 1.900 -0.3512 -0.2393 0.2430 20018TIP3 H125159 0.686 5.020 1.859 2.6200 2.1655 -1.4878 20018TIP3 H225160 0.749 4.986 1.992 1.1620 3.2694 -0.4741 20019TIP3 OH225161 0.189 6.882 0.290 -0.3036 0.4716 0.1174 20019TIP3 H125162 0.126 6.947 0.318 -1.0958 -0.9648 1.9206 20019TIP3 H225163 0.205 6.829 0.368 -1.4250 -2.8723 -1.7175 20020TIP3 OH225164 0.437 5.264 9.996 -0.5778 0.4455 -0.4921 20020TIP3 H125165 0.388 5.270 10.079 0.7249 -2.6379 0.6603 20020TIP3 H225166 0.476 5.177 9.998 1.5737 1.2100 -3.2722 20021TIP3 OH225167 4.978 1.068 10.341 -0.5505 -0.0163 -0.0006 20021TIP3 H125168 4.916 1.103 10.405 -1.4191 0.9003 -1.2808 20021TIP3 H225169 4.983 1.136 10.273 0.1151 -1.0613 -1.0372 20022TIP3 OH225170 11.809 8.614 9.735 0.1730 -0.2003 0.1566 20022TIP3 H125171 11.815 8.701 9.697 0.1052 0.4627 1.5829 20022TIP3 H225172 11.759 8.563 9.672 0.2348 0.7836 -0.7100 20023TIP3 OH225173 4.913 11.956 0.685 -0.5866 -0.0664 -0.1408 20023TIP3 H125174 4.948 12.043 0.664 -0.5788 0.2655 1.1135 20023TIP3 H225175 4.989 11.905 0.711 -0.7289 -0.0745 0.2762 20024TIP3 OH225176 4.059 6.517 11.554 0.2013 -0.2858 -0.3246 20024TIP3 H125177 4.143 6.536 11.596 -0.8429 1.1769 1.2484 20024TIP3 H225178 4.079 6.515 11.460 1.6450 2.4170 -0.1859 20025TIP3 OH225179 1.132 5.216 1.732 0.5466 0.0450 -0.0095 20025TIP3 H125180 1.124 5.172 1.817 3.7782 -3.4659 -1.2289 20025TIP3 H225181 1.205 5.277 1.742 1.8787 -1.4038 -0.5170 20026TIP3 OH225182 0.083 3.812 1.372 0.2776 0.1427 0.0548 20026TIP3 H125183 0.034 3.755 1.432 -2.2285 -0.7946 -2.6151 20026TIP3 H225184 0.095 3.759 1.294 3.6919 1.2033 -0.2715 20027TIP3 OH225185 4.325 7.375 12.645 -0.1943 0.0479 -0.0739 20027TIP3 H125186 4.302 7.331 12.727 0.2906 1.1035 0.6495 20027TIP3 H225187 4.251 7.434 12.629 -0.1331 0.0837 -0.2180 20028TIP3 OH225188 2.334 3.698 3.396 0.3419 0.0219 0.6590 20028TIP3 H125189 2.383 3.640 3.455 -0.2803 -1.3723 -0.1517 20028TIP3 H225190 2.244 3.696 3.430 -0.3198 -1.8334 -1.0173 20029TIP3 OH225191 1.529 0.280 0.940 -0.5940 0.0924 -0.1035 20029TIP3 H125192 1.583 0.311 0.868 -1.9296 -1.2758 -1.7886 20029TIP3 H225193 1.535 0.184 0.935 -1.9183 -0.0518 0.6099 20030TIP3 OH225194 7.386 12.127 13.994 -0.4601 -0.4288 -0.3521 20030TIP3 H125195 7.356 12.082 14.074 0.3295 -0.4103 -0.0417 20030TIP3 H225196 7.452 12.069 13.957 -0.4002 -0.1517 -0.6803 20031TIP3 OH225197 11.916 1.551 12.467 0.8294 -0.1982 0.9262 20031TIP3 H125198 11.958 1.465 12.464 0.6018 -0.2945 -1.5849 20031TIP3 H225199 11.873 1.559 12.382 -0.3895 1.8128 1.6732 20032TIP3 OH225200 1.683 2.165 11.620 0.2213 -0.4464 0.4134 20032TIP3 H125201 1.700 2.164 11.525 0.7277 -0.2830 0.4971 20032TIP3 H225202 1.692 2.257 11.644 -3.1551 0.0917 0.0770 20033TIP3 OH225203 1.678 11.125 12.352 -0.2234 -0.3788 0.0695 20033TIP3 H125204 1.753 11.110 12.410 0.3026 0.6923 -0.2979 20033TIP3 H225205 1.716 11.129 12.264 -0.5778 0.8990 -0.0541 20034TIP3 OH225206 0.414 10.591 4.249 0.3351 0.6296 0.1204 20034TIP3 H125207 0.502 10.555 4.237 0.7611 1.4361 0.6990 20034TIP3 H225208 0.394 10.636 4.167 -0.6372 -1.7491 -1.0219 20035TIP3 OH225209 11.238 5.032 13.190 -0.2635 0.0810 -0.1175 20035TIP3 H125210 11.323 4.995 13.164 -0.7688 -0.6838 -0.7490 20035TIP3 H225211 11.236 5.024 13.285 0.6464 0.7193 -0.0395 20036TIP3 OH225212 11.109 4.689 0.769 -0.6771 -0.1226 -0.6046 20036TIP3 H125213 11.175 4.651 0.826 -0.3122 -0.9063 -1.5345 20036TIP3 H225214 11.090 4.774 0.808 -0.3662 -0.5962 0.6229 20037TIP3 OH225215 8.071 1.051 1.665 0.2742 0.2424 -0.5790 20037TIP3 H125216 8.019 1.012 1.736 -0.4768 1.4971 -0.4134 20037TIP3 H225217 8.081 0.980 1.602 0.2132 -0.6498 0.3807 20038TIP3 OH225218 6.548 11.851 4.031 0.2052 0.4455 0.2908 20038TIP3 H125219 6.588 11.853 4.118 -1.0032 -0.5413 0.9071 20038TIP3 H225220 6.602 11.910 3.978 0.3825 1.8450 1.9550 20039TIP3 OH225221 4.363 2.011 3.629 -0.5900 0.0679 0.1829 20039TIP3 H125222 4.287 1.968 3.668 -0.3333 -0.6536 -0.0935 20039TIP3 H225223 4.420 1.939 3.602 -0.6513 0.5514 -1.3190 20040TIP3 OH225224 10.943 0.024 10.376 0.1101 0.5187 -0.8740 20040TIP3 H125225 10.872 12.221 10.372 0.3677 0.2855 -1.9084 20040TIP3 H225226 10.967 0.039 10.285 0.8531 1.2025 -0.5756 20041TIP3 OH225227 11.092 2.113 1.483 0.0525 0.1848 -0.2245 20041TIP3 H125228 11.187 2.108 1.476 0.1930 2.3583 -0.3493 20041TIP3 H225229 11.061 2.134 1.395 -0.4506 0.5861 0.0394 20042TIP3 OH225230 7.195 0.451 4.862 -0.0822 0.3059 0.0932 20042TIP3 H125231 7.229 0.483 4.945 0.6630 -0.4091 0.0752 20042TIP3 H225232 7.108 0.489 4.855 0.7149 2.2462 0.1149 20043TIP3 OH225233 6.484 12.133 3.213 -0.3923 0.1933 -0.8202 20043TIP3 H125234 6.441 12.161 3.294 0.1671 -2.4999 0.5180 20043TIP3 H225235 6.453 12.195 3.147 -0.8003 2.5659 1.4262 20044TIP3 OH225236 3.360 6.899 11.030 0.3946 -0.2966 -0.2595 20044TIP3 H125237 3.358 6.976 10.973 -1.1146 0.2727 0.5227 20044TIP3 H225238 3.416 6.925 11.103 -1.8601 0.9634 1.1408 20045TIP3 OH225239 11.277 11.313 0.706 0.7164 -0.8881 -0.2882 20045TIP3 H125240 11.253 11.224 0.731 -1.0372 -0.3794 -0.0441 20045TIP3 H225241 11.277 11.312 0.610 0.6462 -1.1350 -0.2859 20046TIP3 OH225242 10.361 9.858 8.777 0.5449 -0.4707 -0.3622 20046TIP3 H125243 10.444 9.890 8.743 0.9923 0.1703 1.2493 20046TIP3 H225244 10.296 9.886 8.712 1.1410 2.2370 0.1049 20047TIP3 OH225245 6.142 7.878 11.199 0.1846 0.3722 -0.1428 20047TIP3 H125246 6.068 7.891 11.139 -0.5588 -0.0607 0.6589 20047TIP3 H225247 6.219 7.887 11.143 -0.4244 1.8670 -0.8167 20048TIP3 OH225248 9.202 9.466 0.251 -0.0359 -0.7105 0.0986 20048TIP3 H125249 9.253 9.385 0.252 -0.1479 -0.7847 1.1324 20048TIP3 H225250 9.118 9.441 0.213 0.0954 -0.9642 -0.0296 20049TIP3 OH225251 8.366 11.650 12.841 -0.0182 0.5516 0.7258 20049TIP3 H125252 8.352 11.571 12.894 -2.4118 0.1799 -0.3455 20049TIP3 H225253 8.428 11.622 12.774 -0.8521 -0.4626 0.3432 20050TIP3 OH225254 5.367 10.297 2.258 0.3459 -0.4048 -0.1803 20050TIP3 H125255 5.393 10.220 2.308 -0.0857 -0.7455 -0.4724 20050TIP3 H225256 5.329 10.357 2.322 0.3684 -0.5787 -0.0063 20051TIP3 OH225257 8.639 8.456 4.794 0.6257 -0.3020 -0.4435 20051TIP3 H125258 8.640 8.370 4.752 2.9967 -0.5022 -0.0755 20051TIP3 H225259 8.581 8.445 4.870 0.1741 -1.2845 -0.9165 20052TIP3 OH225260 1.762 9.049 5.300 0.6369 -0.1542 -0.8091 20052TIP3 H125261 1.690 9.035 5.362 -0.0885 -0.0137 -1.6130 20052TIP3 H225262 1.765 9.144 5.288 1.7215 -0.0443 0.0921 20053TIP3 OH225263 8.088 10.348 13.747 0.2376 -0.0084 0.0466 20053TIP3 H125264 8.180 10.353 13.722 0.1143 -1.1019 -0.7307 20053TIP3 H225265 8.079 10.407 13.822 1.5012 0.3226 -0.0526 20054TIP3 OH225266 10.471 11.717 13.311 0.0285 0.1090 -0.3883 20054TIP3 H125267 10.459 11.688 13.221 -1.0594 -1.5552 0.2259 20054TIP3 H225268 10.516 11.644 13.354 -1.0521 0.0927 0.8011 20055TIP3 OH225269 6.990 9.979 2.308 -0.0436 -0.2449 -0.1764 20055TIP3 H125270 7.038 9.901 2.283 0.7299 0.2575 -0.2860 20055TIP3 H225271 6.973 10.025 2.226 -0.1834 -0.1201 -0.0800 20056TIP3 OH225272 10.317 2.188 4.329 -0.4617 -0.6690 0.4215 20056TIP3 H125273 10.383 2.237 4.377 -1.1617 2.1334 -1.2438 20056TIP3 H225274 10.366 2.138 4.263 0.1121 0.1571 0.2107 20057TIP3 OH225275 7.624 9.835 1.732 -0.9792 -0.1629 0.3219 20057TIP3 H125276 7.692 9.773 1.759 -2.1392 -1.1350 1.0852 20057TIP3 H225277 7.663 9.881 1.657 0.3170 -1.0621 0.3990 20058TIP3 OH225278 1.178 10.322 3.931 0.0880 0.0003 0.2462 20058TIP3 H125279 1.186 10.406 3.977 0.5500 0.2648 -0.3029 20058TIP3 H225280 1.267 10.299 3.907 -0.1711 0.0372 -0.7971 20059TIP3 OH225281 0.323 9.741 9.575 0.0743 -0.5567 0.1817 20059TIP3 H125282 0.311 9.735 9.480 0.6180 -0.3690 0.0995 20059TIP3 H225283 0.401 9.795 9.586 -0.7221 0.5297 0.7634 20060TIP3 OH225284 3.997 10.443 11.192 0.4285 -0.1078 0.4235 20060TIP3 H125285 4.026 10.404 11.109 0.4506 -1.6642 1.1131 20060TIP3 H225286 3.960 10.369 11.240 -0.4203 0.9494 1.4416 20061TIP3 OH225287 9.679 10.420 5.237 0.0279 0.4653 -0.2796 20061TIP3 H125288 9.728 10.489 5.281 0.7300 0.2541 -0.7332 20061TIP3 H225289 9.744 10.356 5.210 -0.7925 -1.6651 2.3438 20062TIP3 OH225290 8.436 8.793 3.821 -0.0318 -0.2300 0.6602 20062TIP3 H125291 8.508 8.731 3.807 -1.0342 -1.2403 -0.2445 20062TIP3 H225292 8.441 8.814 3.915 -0.0533 -2.2275 1.1586 20063TIP3 OH225293 3.393 6.248 0.515 0.0901 0.3201 0.0223 20063TIP3 H125294 3.410 6.268 0.607 -1.3886 1.2566 0.1219 20063TIP3 H225295 3.471 6.200 0.486 1.1854 1.2069 1.3805 20064TIP3 OH225296 4.920 10.030 2.895 -0.2269 0.1600 0.0751 20064TIP3 H125297 4.920 10.023 2.800 -1.2207 -0.0437 0.0783 20064TIP3 H225298 4.972 10.108 2.914 -1.6359 1.3515 -0.7431 20065TIP3 OH225299 4.460 7.049 12.519 -0.3541 0.1111 -0.2989 20065TIP3 H125300 4.451 7.131 12.471 -2.4272 -0.2400 -0.6091 20065TIP3 H225301 4.417 7.066 12.603 0.1533 -0.3462 0.0639 20066TIP3 OH225302 10.230 11.730 3.924 0.4281 0.0836 0.4274 20066TIP3 H125303 10.286 11.801 3.956 2.6089 -0.1230 -2.5005 20066TIP3 H225304 10.262 11.713 3.835 -2.5091 -2.0362 -0.3633 20067TIP3 OH225305 11.749 8.021 11.171 -0.3784 0.1252 -0.5009 20067TIP3 H125306 11.688 8.068 11.228 0.0830 0.3819 -0.2177 20067TIP3 H225307 11.703 7.940 11.149 0.1970 -0.9191 1.8417 20068TIP3 OH225308 0.944 8.069 0.796 0.4695 -0.0835 0.3881 20068TIP3 H125309 0.910 8.067 0.885 1.1628 1.8187 0.7573 20068TIP3 H225310 0.996 7.989 0.788 -1.7414 -1.6557 0.7157 20069TIP3 OH225311 1.265 6.620 0.791 0.8000 0.3120 -0.8668 20069TIP3 H125312 1.298 6.659 0.872 -1.1184 -0.3555 0.2799 20069TIP3 H225313 1.338 6.567 0.759 1.5239 0.4371 0.5074 20070TIP3 OH225314 11.713 6.822 0.596 0.4824 -0.5664 0.2897 20070TIP3 H125315 11.698 6.736 0.556 -1.1538 1.3180 -3.6803 20070TIP3 H225316 11.626 6.859 0.610 1.0735 1.7517 -1.4767 20071TIP3 OH225317 8.789 5.313 12.892 0.8593 0.0433 0.3922 20071TIP3 H125318 8.724 5.378 12.919 -0.0268 -0.8240 0.3898 20071TIP3 H225319 8.819 5.274 12.974 0.2887 -0.5769 0.3144 20072TIP3 OH225320 4.396 10.433 0.902 0.0089 0.1496 -0.1230 20072TIP3 H125321 4.345 10.457 0.824 0.3185 2.4765 0.3424 20072TIP3 H225322 4.485 10.459 0.881 0.0757 0.9363 1.0382 20073TIP3 OH225323 7.947 8.987 3.347 -0.4089 0.2602 -0.0949 20073TIP3 H125324 8.038 8.958 3.334 0.0060 2.1483 -1.9604 20073TIP3 H225325 7.949 9.031 3.432 0.5412 0.7034 -0.3306 20074TIP3 OH225326 6.729 8.411 2.081 -0.3114 0.1061 -0.1614 20074TIP3 H125327 6.671 8.487 2.085 -0.8081 -0.2125 -0.8675 20074TIP3 H225328 6.761 8.410 1.990 -0.6249 -0.7381 -0.2745 20075TIP3 OH225329 11.292 12.168 12.112 0.3136 -0.3990 0.2202 20075TIP3 H125330 11.266 12.250 12.155 0.1988 -0.4658 0.2791 20075TIP3 H225331 11.352 12.127 12.175 0.2390 -0.4403 0.2645 20076TIP3 OH225332 10.667 3.552 3.214 0.4137 0.0760 -0.2357 20076TIP3 H125333 10.746 3.521 3.258 1.5174 2.3354 -0.4733 20076TIP3 H225334 10.699 3.599 3.137 -1.1762 0.6117 -0.6139 20077TIP3 OH225335 2.852 6.310 10.792 0.0139 -0.6262 -0.0262 20077TIP3 H125336 2.923 6.289 10.853 0.7618 -2.1051 -1.3194 20077TIP3 H225337 2.893 6.305 10.706 -1.0043 1.4749 -0.6868 20078TIP3 OH225338 10.188 4.840 3.722 -0.1247 0.6751 0.0529 20078TIP3 H125339 10.131 4.907 3.761 -0.0828 0.5157 0.3984 20078TIP3 H225340 10.276 4.867 3.746 -0.1128 0.4552 0.2603 20079TIP3 OH225341 3.604 9.463 14.129 -0.3654 0.3378 -0.1546 20079TIP3 H125342 3.698 9.461 14.142 -0.6285 0.0017 2.1582 20079TIP3 H225343 3.586 9.390 14.070 0.7543 -0.0012 -0.0946 20080TIP3 OH225344 1.801 5.461 12.564 0.6514 0.0544 0.1586 20080TIP3 H125345 1.776 5.533 12.506 0.0938 -0.0581 0.2469 20080TIP3 H225346 1.852 5.502 12.633 -0.6259 0.5707 0.8408 20081TIP3 OH225347 3.837 10.244 0.997 0.3640 0.0650 0.1910 20081TIP3 H125348 3.788 10.234 0.915 0.8377 0.2250 -0.1175 20081TIP3 H225349 3.915 10.294 0.972 1.0558 -0.8217 0.5310 20082TIP3 OH225350 3.628 11.668 13.723 0.1710 -0.0306 -0.2936 20082TIP3 H125351 3.552 11.638 13.772 0.7762 -0.9532 0.1188 20082TIP3 H225352 3.691 11.596 13.731 0.6866 0.2548 -1.5145 20083TIP3 OH225353 8.702 2.723 10.891 0.4313 -0.6092 0.4051 20083TIP3 H125354 8.752 2.796 10.855 1.6354 -0.9456 1.3083 20083TIP3 H225355 8.648 2.692 10.818 0.7155 0.4749 -0.2886 20084TIP3 OH225356 6.843 8.866 12.855 0.3716 0.2672 0.1808 20084TIP3 H125357 6.784 8.942 12.849 -0.0216 0.4975 4.1440 20084TIP3 H225358 6.861 8.843 12.764 -2.9579 2.4059 -1.2469 20085TIP3 OH225359 6.808 10.526 14.019 0.7659 0.9415 -0.2185 20085TIP3 H125360 6.811 10.526 14.114 0.9661 0.8850 -0.2225 20085TIP3 H225361 6.730 10.576 13.996 -0.9925 -1.5026 0.0349 20086TIP3 OH225362 7.431 2.498 11.891 0.3588 -0.4510 -0.4968 20086TIP3 H125363 7.438 2.448 11.972 1.2711 1.4267 0.6443 20086TIP3 H225364 7.483 2.449 11.828 -2.1345 -3.1443 -0.6864 20087TIP3 OH225365 9.647 6.753 4.275 -0.2422 -0.4987 -0.2662 20087TIP3 H125366 9.635 6.659 4.287 -0.2765 -0.8840 -2.8477 20087TIP3 H225367 9.577 6.793 4.327 -0.8376 -1.9429 0.0814 20088TIP3 OH225368 4.701 11.643 1.557 -0.4854 -0.3042 -0.1341 20088TIP3 H125369 4.668 11.559 1.592 1.8558 -2.4810 -2.6783 20088TIP3 H225370 4.662 11.648 1.469 0.5995 0.4929 -0.5811 20089TIP3 OH225371 5.155 5.176 1.464 -0.2367 -0.5666 0.3289 20089TIP3 H125372 5.239 5.134 1.445 -0.4050 -0.2803 -1.2422 20089TIP3 H225373 5.178 5.263 1.496 0.0746 -1.1637 1.8223 20090TIP3 OH225374 5.829 1.002 8.940 -0.4270 -0.5963 0.2910 20090TIP3 H125375 5.742 1.019 8.904 0.6990 0.2415 -2.2181 20090TIP3 H225376 5.812 0.958 9.024 -3.2395 -1.7349 -0.7570 20091TIP3 OH225377 8.859 3.285 11.950 0.1200 0.0910 -0.3538 20091TIP3 H125378 8.923 3.215 11.938 1.4591 1.1553 0.2812 20091TIP3 H225379 8.880 3.323 12.035 -1.1985 0.6613 -0.2516 20092TIP3 OH225380 2.297 8.854 10.351 -0.6514 0.5572 0.5954 20092TIP3 H125381 2.226 8.855 10.287 1.2348 0.3068 -1.6123 20092TIP3 H225382 2.315 8.946 10.369 -0.0184 0.6924 -0.6529 20093TIP3 OH225383 0.101 7.401 4.357 -0.1417 0.5607 -0.7744 20093TIP3 H125384 0.056 7.485 4.352 -1.2139 0.1481 1.1250 20093TIP3 H225385 0.167 7.413 4.425 -0.0276 -0.0224 -0.7764 20094TIP3 OH225386 8.596 2.139 4.014 0.2788 -0.6308 1.1780 20094TIP3 H125387 8.519 2.129 4.071 0.6293 -0.8164 1.6258 20094TIP3 H225388 8.567 2.198 3.945 -0.9130 -2.3200 0.1765 20095TIP3 OH225389 8.600 9.837 4.675 -0.0427 -0.4232 -0.2713 20095TIP3 H125390 8.670 9.793 4.628 1.7806 1.5336 0.4818 20095TIP3 H225391 8.607 9.805 4.765 0.8503 0.8209 0.1252 20096TIP3 OH225392 3.444 0.490 0.472 -0.6616 0.7013 -0.1090 20096TIP3 H125393 3.448 0.538 0.554 1.4020 1.3727 -0.5346 20096TIP3 H225394 3.374 0.426 0.484 2.0456 -1.9914 3.7659 20097TIP3 OH225395 3.656 2.484 4.404 0.3164 0.5052 0.5770 20097TIP3 H125396 3.729 2.545 4.409 -0.1145 0.9178 3.3586 20097TIP3 H225397 3.583 2.535 4.370 0.9272 0.4626 -0.8424 20098TIP3 OH225398 8.678 7.009 11.127 -0.2951 -0.3024 0.5078 20098TIP3 H125399 8.691 7.031 11.220 0.9379 -1.0776 0.5386 20098TIP3 H225400 8.762 6.972 11.099 -1.0381 -1.2047 -0.5987 20099TIP3 OH225401 1.259 12.259 5.239 -0.1021 -0.5371 0.5035 20099TIP3 H125402 1.257 12.217 5.153 0.7962 -0.5928 0.5004 20099TIP3 H225403 1.246 12.188 5.301 -2.8120 -0.2625 0.4051 20100TIP3 OH225404 5.543 10.474 12.466 0.6332 -0.3905 -0.3329 20100TIP3 H125405 5.626 10.429 12.448 1.2829 0.9187 -0.7503 20100TIP3 H225406 5.568 10.565 12.480 -0.2427 -0.6317 3.7871 20101TIP3 OH225407 3.434 5.621 12.155 -0.3259 -0.1227 0.5729 20101TIP3 H125408 3.501 5.569 12.112 -0.9781 -0.9443 0.5289 20101TIP3 H225409 3.443 5.708 12.116 1.6381 0.1762 1.6066 20102TIP3 OH225410 0.643 9.584 4.510 -0.0737 -0.0526 -0.3458 20102TIP3 H125411 0.657 9.631 4.428 0.1393 1.0601 0.3100 20102TIP3 H225412 0.726 9.539 4.526 0.4430 0.9987 0.0410 20103TIP3 OH225413 8.443 6.578 13.048 0.1227 0.4662 -0.2408 20103TIP3 H125414 8.454 6.503 13.106 -1.0386 0.8930 0.5634 20103TIP3 H225415 8.469 6.545 12.962 0.0731 -0.7231 0.1824 20104TIP3 OH225416 6.144 7.845 0.552 0.0741 -0.5013 0.4544 20104TIP3 H125417 6.143 7.920 0.492 1.5006 -1.0218 -0.2819 20104TIP3 H225418 6.200 7.873 0.624 -1.6363 0.1203 1.5758 20105TIP3 OH225419 4.314 6.934 11.841 -0.2225 -0.0701 -0.5148 20105TIP3 H125420 4.246 6.997 11.864 -0.9651 -1.2425 0.7049 20105TIP3 H225421 4.277 6.884 11.768 -0.7696 -0.7993 0.2373 20106TIP3 OH225422 1.464 8.986 10.797 -0.8736 -0.0953 0.0008 20106TIP3 H125423 1.411 9.004 10.875 0.0440 1.3221 0.3288 20106TIP3 H225424 1.494 8.896 10.809 -0.7049 0.1148 1.3150 20107TIP3 OH225425 9.597 1.434 0.061 -0.0853 -0.0376 -0.2360 20107TIP3 H125426 9.580 1.403 14.205 -0.0163 0.8741 -0.5856 20107TIP3 H225427 9.520 1.407 0.111 0.4733 -1.7234 -0.2462 20108TIP3 OH225428 4.850 10.226 4.503 -0.8185 -0.1907 -0.1204 20108TIP3 H125429 4.851 10.242 4.409 -1.8588 3.3174 0.3040 20108TIP3 H225430 4.783 10.286 4.537 1.5480 0.9328 3.1487 20109TIP3 OH225431 4.560 6.819 1.476 -0.0852 -0.3541 0.1281 20109TIP3 H125432 4.510 6.805 1.556 -0.2143 -1.0924 -0.0763 20109TIP3 H225433 4.511 6.774 1.408 0.2664 -0.1272 -0.2865 20110TIP3 OH225434 3.859 6.033 0.882 -0.4069 -0.6585 -0.0055 20110TIP3 H125435 3.812 5.961 0.923 -0.7249 -0.6250 -0.3170 20110TIP3 H225436 3.861 6.012 0.789 -0.1053 -0.4890 -0.0411 20111TIP3 OH225437 7.787 7.460 10.608 0.0137 0.1383 -0.4649 20111TIP3 H125438 7.834 7.422 10.533 0.2727 0.1360 -0.3036 20111TIP3 H225439 7.705 7.411 10.612 0.7732 -1.1359 0.3716 20112TIP3 OH225440 11.584 2.968 0.617 0.0137 0.3362 0.1763 20112TIP3 H125441 11.573 2.885 0.570 -2.2851 1.0824 -0.7374 20112TIP3 H225442 11.671 2.962 0.656 0.4995 -1.8836 -1.0803 20113TIP3 OH225443 6.146 8.933 3.643 -0.2876 0.1579 -0.7219 20113TIP3 H125444 6.065 8.909 3.598 0.1574 1.7501 -2.5200 20113TIP3 H225445 6.187 8.849 3.665 -1.8136 -0.6722 -0.8782 20114TIP3 OH225446 10.400 7.221 4.947 0.1730 -0.1574 -0.0681 20114TIP3 H125447 10.436 7.180 4.868 0.3708 0.5854 -0.3751 20114TIP3 H225448 10.477 7.245 4.999 0.1204 0.8569 -0.4315 20115TIP3 OH225449 5.557 10.060 12.133 -0.2279 -0.4467 0.1311 20115TIP3 H125450 5.524 10.148 12.147 -2.2335 -1.1052 -0.1759 20115TIP3 H225451 5.583 10.058 12.041 -3.2266 -1.0259 -0.8156 20116TIP3 OH225452 7.161 3.242 1.501 -0.2403 -0.0581 -0.5197 20116TIP3 H125453 7.071 3.230 1.469 -0.2611 -1.0063 -0.1400 20116TIP3 H225454 7.205 3.290 1.431 -0.4986 -1.3862 -1.6496 20117TIP3 OH225455 6.260 2.040 2.810 0.1051 -1.1149 -0.3055 20117TIP3 H125456 6.280 2.082 2.727 -1.3576 0.6324 0.1705 20117TIP3 H225457 6.243 1.948 2.787 -2.5236 -0.2592 -2.3762 20118TIP3 OH225458 4.701 6.571 11.871 -0.4578 -0.5697 0.2216 20118TIP3 H125459 4.644 6.642 11.842 1.0458 0.2513 -0.8535 20118TIP3 H225460 4.736 6.601 11.955 -1.6750 -1.1413 0.9575 20119TIP3 OH225461 10.359 5.073 2.738 -0.0890 0.3348 -0.0385 20119TIP3 H125462 10.297 5.110 2.801 -0.6198 -0.5750 -0.0043 20119TIP3 H225463 10.318 4.991 2.710 0.5452 0.3086 -0.9274 20120TIP3 OH225464 7.849 2.464 9.806 0.0943 -0.0971 -1.0334 20120TIP3 H125465 7.833 2.470 9.712 0.5315 3.6834 -1.0305 20120TIP3 H225466 7.944 2.470 9.815 0.0021 0.5154 -0.3568 20121TIP3 OH225467 9.786 1.875 13.723 0.2031 -0.3778 -0.5986 20121TIP3 H125468 9.691 1.884 13.729 0.0651 0.3204 -2.8898 20121TIP3 H225469 9.803 1.850 13.632 2.2035 -0.7614 -0.1800 20122TIP3 OH225470 8.652 11.794 3.071 0.2107 0.0168 0.2038 20122TIP3 H125471 8.679 11.704 3.092 -2.2150 -0.4776 1.5700 20122TIP3 H225472 8.581 11.813 3.132 0.0693 2.5870 -0.6251 20123TIP3 OH225473 4.145 2.763 0.885 -0.4227 -0.5274 -0.4554 20123TIP3 H125474 4.194 2.689 0.850 -0.8499 -0.7052 -0.6783 20123TIP3 H225475 4.208 2.808 0.943 -0.1456 -1.0248 -0.3650 20124TIP3 OH225476 7.525 3.003 0.867 -0.7016 0.7001 0.5769 20124TIP3 H125477 7.567 2.918 0.882 0.6481 1.2894 0.2606 20124TIP3 H225478 7.576 3.065 0.919 -2.7868 1.0916 2.2973 20125TIP3 OH225479 10.167 0.366 12.222 0.0349 -0.0068 -0.0232 20125TIP3 H125480 10.237 0.327 12.170 0.4971 1.3825 -0.4743 20125TIP3 H225481 10.208 0.440 12.267 -0.4866 -0.8263 1.9039 20126TIP3 OH225482 10.818 9.444 5.120 0.0588 -0.0879 -0.7300 20126TIP3 H125483 10.856 9.427 5.207 0.5880 0.0189 -0.9355 20126TIP3 H225484 10.728 9.469 5.138 0.5911 1.5333 -0.0731 20127TIP3 OH225485 3.484 10.255 11.311 0.0359 0.6055 -0.0768 20127TIP3 H125486 3.439 10.199 11.375 0.3019 1.6220 1.0380 20127TIP3 H225487 3.503 10.336 11.359 2.1368 0.6033 -0.8227 20128TIP3 OH225488 9.108 4.979 3.698 -0.1325 -0.0263 0.0382 20128TIP3 H125489 9.053 4.909 3.734 0.6420 -0.5001 0.3340 20128TIP3 H225490 9.092 4.977 3.604 -2.1902 1.2272 0.3087 20129TIP3 OH225491 7.717 4.635 1.501 -0.4027 0.0372 -0.2301 20129TIP3 H125492 7.698 4.605 1.413 -0.3804 0.7326 -0.4824 20129TIP3 H225493 7.654 4.590 1.557 -1.4656 0.7750 -0.8035 20130TIP3 OH225494 7.389 0.013 12.046 0.5107 0.0856 -0.1387 20130TIP3 H125495 7.406 12.191 12.091 0.2082 0.2453 0.2755 20130TIP3 H225496 7.365 12.249 11.957 -1.5572 -0.4118 0.4981 20131TIP3 OH225497 2.646 9.226 10.677 0.2130 -0.7244 0.2193 20131TIP3 H125498 2.719 9.213 10.737 -0.3478 -1.8474 0.6762 20131TIP3 H225499 2.687 9.233 10.591 1.1872 2.6398 0.8123 20132TIP3 OH225500 7.159 6.161 11.563 0.2226 0.4753 -0.2983 20132TIP3 H125501 7.180 6.232 11.502 0.2194 -1.2176 -2.4262 20132TIP3 H225502 7.087 6.195 11.616 0.5616 2.2175 -0.8876 20133TIP3 OH225503 9.116 8.247 1.438 -0.7902 -0.0046 0.7963 20133TIP3 H125504 9.074 8.273 1.520 0.7279 0.5826 1.4152 20133TIP3 H225505 9.051 8.269 1.370 -1.6131 0.5701 1.7399 20134TIP3 OH225506 11.590 11.483 12.635 -0.2465 -0.2478 0.2121 20134TIP3 H125507 11.657 11.438 12.584 1.8698 2.6632 0.1716 20134TIP3 H225508 11.543 11.536 12.571 -1.9351 -1.4093 0.4208 20135TIP3 OH225509 0.186 1.999 3.380 0.8643 -0.0940 0.3913 20135TIP3 H125510 0.164 1.916 3.337 0.8697 0.2329 -0.2591 20135TIP3 H225511 0.273 1.984 3.417 0.8916 -0.3611 0.2252 20136TIP3 OH225512 2.302 11.605 0.535 0.1142 0.0422 -0.3816 20136TIP3 H125513 2.359 11.651 0.474 0.5690 -1.6663 -1.3320 20136TIP3 H225514 2.352 11.603 0.617 0.9623 -0.4596 -0.8874 20137TIP3 OH225515 4.964 8.321 11.068 -0.0293 0.3937 0.2067 20137TIP3 H125516 4.872 8.312 11.089 0.5521 -0.5173 2.7412 20137TIP3 H225517 4.985 8.412 11.090 -0.5613 1.0233 -1.7005 20138TIP3 OH225518 12.221 9.241 2.401 -0.0190 0.0657 0.2503 20138TIP3 H125519 12.209 9.161 2.349 1.4850 0.2620 -0.4759 20138TIP3 H225520 12.234 9.210 2.490 0.4123 -0.5063 -0.0039 20139TIP3 OH225521 2.474 5.569 0.402 -0.8615 0.3651 0.0223 20139TIP3 H125522 2.466 5.616 0.319 -1.0443 -0.7400 -0.6058 20139TIP3 H225523 2.441 5.481 0.383 2.4830 -1.1124 0.2423 20140TIP3 OH225524 7.418 9.559 9.521 -0.1556 0.0954 -0.0270 20140TIP3 H125525 7.408 9.502 9.445 -0.0126 -0.8057 0.6176 20140TIP3 H225526 7.503 9.602 9.508 -0.4513 0.4943 -0.7201 20141TIP3 OH225527 11.259 4.709 13.118 0.2556 -0.0213 0.6093 20141TIP3 H125528 11.319 4.779 13.094 0.3667 -0.7989 -1.6073 20141TIP3 H225529 11.287 4.683 13.206 2.0816 0.7730 0.3198 20142TIP3 OH225530 7.738 3.432 1.010 0.2575 -0.0633 0.1604 20142TIP3 H125531 7.827 3.398 1.012 0.0747 -0.5292 0.7416 20142TIP3 H225532 7.747 3.525 1.030 0.7086 0.1341 -0.8803 20143TIP3 OH225533 6.924 1.568 1.076 0.1953 -0.1277 -0.1394 20143TIP3 H125534 6.881 1.491 1.113 -0.0535 -1.8004 -3.4791 20143TIP3 H225535 6.854 1.632 1.064 0.3933 0.7255 2.6141 20144TIP3 OH225536 11.416 8.008 4.872 -0.2233 -0.1033 -0.0442 20144TIP3 H125537 11.343 7.980 4.927 -0.2211 -1.8696 -0.8664 20144TIP3 H225538 11.375 8.045 4.793 -0.2515 -0.7705 -0.3510 20145TIP3 OH225539 10.262 4.260 3.288 -0.1477 0.2146 0.6868 20145TIP3 H125540 10.308 4.300 3.362 1.2034 -0.3469 0.1890 20145TIP3 H225541 10.170 4.261 3.314 0.1431 1.2509 1.7895 20146TIP3 OH225542 6.059 9.348 2.654 -0.3380 0.3996 0.3250 20146TIP3 H125543 6.112 9.368 2.577 -1.6001 0.7664 -0.4699 20146TIP3 H225544 6.084 9.259 2.678 -2.7827 -1.3962 -3.0215 20147TIP3 OH225545 4.818 7.159 9.941 0.2746 0.2702 0.0954 20147TIP3 H125546 4.857 7.118 9.864 0.9276 0.0439 0.5360 20147TIP3 H225547 4.888 7.156 10.007 -0.3816 0.1787 0.7909 20148TIP3 OH225548 0.713 0.435 13.394 0.0621 0.0501 0.4111 20148TIP3 H125549 0.726 0.360 13.452 -0.5448 0.7912 1.5352 20148TIP3 H225550 0.753 0.509 13.441 -1.6073 0.9207 0.5192 20149TIP3 OH225551 6.785 11.420 4.719 0.8124 -0.4238 -0.1178 20149TIP3 H125552 6.842 11.344 4.711 1.1251 -0.0745 -1.4621 20149TIP3 H225553 6.705 11.394 4.674 0.1683 -0.6365 1.1027 20150TIP3 OH225554 11.922 4.983 1.753 -0.3729 0.0090 -0.2710 20150TIP3 H125555 11.872 5.048 1.703 -0.5423 0.1109 0.0305 20150TIP3 H225556 11.858 4.946 1.814 -0.9596 -2.1819 -2.0383 20151TIP3 OH225557 5.073 5.236 10.735 0.2256 0.0731 0.2313 20151TIP3 H125558 5.069 5.238 10.831 1.9308 -1.2532 0.3780 20151TIP3 H225559 5.102 5.147 10.714 1.1696 0.7411 -1.4537 20152TIP3 OH225560 6.865 6.316 12.803 -0.4181 -0.7379 -0.0569 20152TIP3 H125561 6.910 6.353 12.879 0.9720 0.3795 -1.3584 20152TIP3 H225562 6.923 6.245 12.774 -0.5624 -0.6639 -0.5280 20153TIP3 OH225563 0.357 1.297 11.813 0.0884 -0.6327 0.0212 20153TIP3 H125564 0.312 1.300 11.897 0.3959 -0.5265 0.1840 20153TIP3 H225565 0.290 1.270 11.750 -1.2099 3.1853 -0.4310 20154TIP3 OH225566 7.173 11.764 3.706 -0.1201 0.3121 0.1865 20154TIP3 H125567 7.216 11.736 3.626 0.4051 -0.6773 0.7997 20154TIP3 H225568 7.079 11.759 3.687 -0.0237 -1.0428 -0.0028 20155TIP3 OH225569 8.042 1.448 2.930 -0.1286 -0.0501 0.0602 20155TIP3 H125570 8.064 1.406 3.013 1.7165 1.4055 0.3699 20155TIP3 H225571 7.948 1.466 2.936 0.0606 0.5224 2.0666 20156TIP3 OH225572 2.282 7.475 3.012 -0.2068 -0.4672 -0.3224 20156TIP3 H125573 2.288 7.534 3.087 0.0586 1.2482 -1.6415 20156TIP3 H225574 2.368 7.433 3.008 0.1012 0.1442 -0.2231 20157TIP3 OH225575 7.508 11.056 12.734 -0.9177 0.1424 0.6644 20157TIP3 H125576 7.470 11.060 12.647 -0.9970 1.7682 0.7412 20157TIP3 H225577 7.603 11.051 12.719 -0.9794 -0.8563 0.5032 20158TIP3 OH225578 11.290 9.084 4.051 -0.8444 -0.1458 0.4064 20158TIP3 H125579 11.277 9.130 4.134 -0.1062 -0.3167 0.6189 20158TIP3 H225580 11.309 8.994 4.077 -1.9524 -0.5082 0.0041 20159TIP3 OH225581 1.041 1.448 3.139 -0.7779 -0.1392 -0.0284 20159TIP3 H125582 0.985 1.523 3.119 -0.0235 0.7525 1.0335 20159TIP3 H225583 1.088 1.431 3.058 -1.7267 -0.1570 -0.5904 20160TIP3 OH225584 4.608 11.064 4.946 -0.1366 -0.2882 0.5985 20160TIP3 H125585 4.520 11.059 4.910 0.1687 0.4503 -0.2890 20160TIP3 H225586 4.599 11.120 5.023 -0.4831 -0.4391 0.6721 20161TIP3 OH225587 1.379 4.363 10.234 -0.6259 -0.6720 0.3621 20161TIP3 H125588 1.338 4.412 10.163 2.0803 0.7552 -0.3424 20161TIP3 H225589 1.374 4.421 10.309 -0.1804 -0.6282 0.3572 20162TIP3 OH225590 0.005 1.025 1.475 0.5272 0.9265 0.0910 20162TIP3 H125591 12.218 0.960 1.424 -0.0718 0.0098 1.7257 20162TIP3 H225592 0.070 1.060 1.415 -1.0368 0.9367 -1.6941 20163TIP3 OH225593 9.744 4.782 2.625 -0.5274 -0.2571 0.0792 20163TIP3 H125594 9.731 4.715 2.559 -1.0665 -0.4502 0.3772 20163TIP3 H225595 9.657 4.820 2.639 0.1386 2.2102 -1.8618 20164TIP3 OH225596 0.666 1.894 10.427 0.5196 -0.3728 -0.6373 20164TIP3 H125597 0.665 1.973 10.481 0.1186 -0.4829 -0.4769 20164TIP3 H225598 0.675 1.822 10.489 -0.5376 -0.5375 -0.6493 20165TIP3 OH225599 11.173 0.095 1.446 0.3818 -0.5803 0.2386 20165TIP3 H125600 11.116 0.169 1.468 -0.1564 -0.4484 -1.4441 20165TIP3 H225601 11.213 0.120 1.363 0.9962 -1.7536 0.1604 20166TIP3 OH225602 0.415 2.509 2.195 0.0606 0.3001 -0.0469 20166TIP3 H125603 0.381 2.534 2.109 -0.0981 0.3631 0.0346 20166TIP3 H225604 0.482 2.443 2.176 0.3915 0.6958 -0.2496 20167TIP3 OH225605 10.281 6.437 1.427 0.1169 -0.3115 0.3414 20167TIP3 H125606 10.199 6.453 1.380 0.5960 -0.0444 -0.4172 20167TIP3 H225607 10.275 6.493 1.504 -1.2307 -1.6890 1.3011 20168TIP3 OH225608 4.648 2.441 10.453 0.4438 -0.1718 -0.2215 20168TIP3 H125609 4.621 2.413 10.541 -0.9622 -0.7637 -0.7992 20168TIP3 H225610 4.660 2.535 10.461 1.1763 -0.3343 0.7989 20169TIP3 OH225611 3.530 10.206 0.965 -0.4576 -0.1753 -0.4091 20169TIP3 H125612 3.452 10.183 0.915 -0.5988 -0.3881 -0.0930 20169TIP3 H225613 3.602 10.195 0.903 -0.7807 1.1690 -1.0645 20170TIP3 OH225614 3.361 11.626 11.971 0.6630 -0.1597 -0.1285 20170TIP3 H125615 3.363 11.589 12.059 0.9949 1.4075 0.5596 20170TIP3 H225616 3.269 11.645 11.954 0.5471 -0.8454 -0.3083 20171TIP3 OH225617 1.137 5.668 0.053 -0.5405 -0.2998 -0.1388 20171TIP3 H125618 1.148 5.624 0.137 0.8818 1.2317 0.5148 20171TIP3 H225619 1.226 5.674 0.017 -0.7175 1.7374 -0.3429 20172TIP3 OH225620 9.178 2.163 0.856 -0.0598 -0.5440 0.3684 20172TIP3 H125621 9.090 2.198 0.873 -0.7703 -2.3645 0.6279 20172TIP3 H225622 9.184 2.086 0.912 1.3281 -1.0180 -0.4064 20173TIP3 OH225623 8.940 4.023 14.149 0.0095 -0.0100 -0.1094 20173TIP3 H125624 8.979 4.037 0.002 -3.1001 2.4524 1.1243 20173TIP3 H225625 8.866 3.965 14.165 -0.2953 0.0402 -1.2434 20174TIP3 OH225626 7.954 3.102 1.606 0.0950 -0.0368 -0.1293 20174TIP3 H125627 7.912 3.126 1.524 1.3536 0.0559 -0.7716 20174TIP3 H225628 7.912 3.020 1.632 -1.7076 0.9504 0.2047 20175TIP3 OH225629 11.754 3.327 8.920 -0.1656 0.2523 -0.6438 20175TIP3 H125630 11.788 3.237 8.914 1.2600 0.8674 -3.6589 20175TIP3 H225631 11.686 3.331 8.853 -0.3360 1.4045 -0.4249 20176TIP3 OH225632 11.158 5.206 11.843 -0.0998 -0.2735 -0.0162 20176TIP3 H125633 11.177 5.177 11.933 -0.9011 -1.5489 -0.2393 20176TIP3 H225634 11.179 5.299 11.844 4.2737 -1.0226 0.2962 20177TIP3 OH225635 10.479 4.552 4.060 0.7015 -0.0487 -0.1557 20177TIP3 H125636 10.540 4.620 4.088 -0.9731 0.4332 2.7007 20177TIP3 H225637 10.512 4.472 4.102 0.6770 -0.2913 -0.5878 20178TIP3 OH225638 3.107 8.948 3.983 -0.7680 -0.2558 -0.1388 20178TIP3 H125639 3.068 8.910 4.061 3.5280 1.3944 3.2022 20178TIP3 H225640 3.191 8.903 3.974 1.0323 2.9531 -0.6938 20179TIP3 OH225641 6.619 3.529 11.312 -0.6348 -0.4171 0.2152 20179TIP3 H125642 6.539 3.476 11.316 -0.1078 -1.6073 -2.5430 20179TIP3 H225643 6.603 3.591 11.241 -0.3330 1.6399 1.8701 20180TIP3 OH225644 5.921 1.904 0.669 0.0078 -0.0035 0.7535 20180TIP3 H125645 5.887 1.989 0.643 -2.4657 -1.5322 -1.4735 20180TIP3 H225646 6.003 1.895 0.619 0.3204 1.0425 1.0459 20181TIP3 OH225647 1.203 10.024 11.227 0.4302 0.0716 -0.1937 20181TIP3 H125648 1.251 10.105 11.213 -2.4394 1.5603 -2.6661 20181TIP3 H225649 1.119 10.051 11.264 -0.3549 -1.8135 -0.4525 20182TIP3 OH225650 11.436 2.466 11.547 0.1610 -0.1328 0.6450 20182TIP3 H125651 11.384 2.444 11.625 -1.8028 0.8029 -0.3250 20182TIP3 H225652 11.517 2.503 11.582 -1.2401 1.5982 2.2993 20183TIP3 OH225653 5.163 11.921 13.491 0.4911 0.3569 -0.1493 20183TIP3 H125654 5.210 11.918 13.575 1.6395 -0.2203 -0.8021 20183TIP3 H225655 5.232 11.926 13.425 -0.3114 -1.2974 -1.1771 20184TIP3 OH225656 6.101 11.238 9.359 -0.0682 0.2032 -0.3681 20184TIP3 H125657 6.082 11.164 9.301 0.3472 1.3519 -2.0663 20184TIP3 H225658 6.133 11.306 9.300 2.0146 0.8867 1.4556 20185TIP3 OH225659 10.311 6.207 3.331 -0.1715 0.0054 0.1383 20185TIP3 H125660 10.373 6.176 3.397 0.0263 2.3508 1.1433 20185TIP3 H225661 10.319 6.144 3.259 2.8823 -0.1826 0.5056 20186TIP3 OH225662 10.390 10.133 13.379 -0.0083 0.0465 -0.1742 20186TIP3 H125663 10.396 10.211 13.324 -0.3987 1.6605 1.9496 20186TIP3 H225664 10.313 10.087 13.347 1.2578 -0.5156 -2.6599 20187TIP3 OH225665 7.511 5.583 11.621 0.2951 0.3506 -0.1564 20187TIP3 H125666 7.522 5.493 11.590 -0.1215 0.2224 0.0555 20187TIP3 H225667 7.594 5.604 11.662 0.3118 -0.0342 0.0192 20188TIP3 OH225668 8.180 1.153 0.144 -0.3753 -0.4655 0.1858 20188TIP3 H125669 8.268 1.187 0.161 -0.3363 -1.1318 1.4695 20188TIP3 H225670 8.164 1.172 0.052 0.2183 1.6879 0.4674 20189TIP3 OH225671 3.197 8.024 3.666 0.2826 0.0926 -0.7468 20189TIP3 H125672 3.220 8.116 3.677 -0.3108 0.4705 -2.3383 20189TIP3 H225673 3.189 7.990 3.755 -1.8275 2.1625 -0.0529 20190TIP3 OH225674 2.743 9.408 9.729 0.1833 0.1429 -0.4326 20190TIP3 H125675 2.708 9.494 9.754 -3.6611 -1.1258 -0.7215 20190TIP3 H225676 2.770 9.418 9.638 1.1845 1.3382 -0.0401 20191TIP3 OH225677 6.675 3.400 1.455 0.2144 1.0395 -0.1144 20191TIP3 H125678 6.588 3.366 1.474 -0.5868 2.5235 -0.9526 20191TIP3 H225679 6.699 3.359 1.372 0.8457 -0.2634 0.6786 20192TIP3 OH225680 2.983 9.745 11.732 0.6539 0.0570 0.5056 20192TIP3 H125681 3.052 9.694 11.688 0.3804 0.9776 -1.0398 20192TIP3 H225682 2.906 9.689 11.727 0.7690 -0.0906 0.3375 20193TIP3 OH225683 6.611 2.042 13.306 0.0731 -0.5213 0.2836 20193TIP3 H125684 6.590 2.132 13.331 -1.1248 -0.5938 -0.3997 20193TIP3 H225685 6.535 2.013 13.256 1.3930 -1.1547 -1.4497 20194TIP3 OH225686 3.818 9.909 0.007 -0.1732 -0.4395 -0.1847 20194TIP3 H125687 3.752 9.962 0.052 -0.2751 -0.4362 -0.3328 20194TIP3 H225688 3.768 9.864 14.171 0.1074 0.1364 -0.7739 20195TIP3 OH225689 3.996 8.198 1.840 0.5036 -0.2076 0.5877 20195TIP3 H125690 4.071 8.179 1.896 2.3503 -0.3996 -1.7832 20195TIP3 H225691 3.968 8.286 1.865 2.5767 0.5219 0.4797 20196TIP3 OH225692 8.669 10.776 3.971 0.2266 0.9658 0.2883 20196TIP3 H125693 8.673 10.871 3.978 1.2284 0.8913 0.9757 20196TIP3 H225694 8.650 10.759 3.879 -2.8346 1.8508 0.6628 20197TIP3 OH225695 7.304 5.178 3.398 0.0114 -0.3856 0.1388 20197TIP3 H125696 7.349 5.260 3.380 -0.1354 -0.3520 -0.0896 20197TIP3 H225697 7.239 5.171 3.328 -0.0858 -0.6157 0.2507 20198TIP3 OH225698 9.439 7.306 13.191 -0.1403 -0.1416 -0.0045 20198TIP3 H125699 9.388 7.328 13.269 0.8673 0.7738 0.4148 20198TIP3 H225700 9.415 7.373 13.127 -0.9419 -0.8733 -0.5007 20199TIP3 OH225701 4.301 7.508 4.389 0.0076 0.2475 0.6015 20199TIP3 H125702 4.219 7.472 4.423 0.0893 1.1193 1.8023 20199TIP3 H225703 4.315 7.587 4.441 1.3778 0.3600 0.0940 20200TIP3 OH225704 10.317 5.525 12.991 -0.3448 -0.1486 0.4197 20200TIP3 H125705 10.275 5.466 13.053 0.0848 -0.4584 0.4230 20200TIP3 H225706 10.326 5.607 13.038 0.0917 -0.4180 0.8136 20201TIP3 OH225707 4.656 10.307 0.245 -0.7063 -0.2486 0.1804 20201TIP3 H125708 4.615 10.351 0.170 -0.2358 1.6638 0.9829 20201TIP3 H225709 4.587 10.304 0.312 -0.9179 -1.3245 -0.0692 20202TIP3 OH225710 8.148 10.957 2.136 0.7225 0.1964 -0.2894 20202TIP3 H125711 8.091 10.909 2.196 1.2881 1.1774 1.0624 20202TIP3 H225712 8.138 10.910 2.052 -0.3659 -0.9669 0.4469 20203TIP3 OH225713 7.325 3.776 11.263 -0.5863 0.0369 -0.4126 20203TIP3 H125714 7.304 3.825 11.183 0.5078 0.6567 -0.3316 20203TIP3 H225715 7.335 3.842 11.330 1.0132 -0.2627 -0.3240 20204TIP3 OH225716 4.182 4.260 12.821 -0.6267 0.2489 0.6709 20204TIP3 H125717 4.091 4.229 12.826 -0.3925 -0.5881 -0.0453 20204TIP3 H225718 4.215 4.254 12.910 -0.8816 -0.6931 0.7122 20205TIP3 OH225719 7.083 10.439 13.557 -0.6165 0.5972 0.1436 20205TIP3 H125720 6.999 10.474 13.529 -1.1536 -0.3521 0.5279 20205TIP3 H225721 7.093 10.358 13.507 0.6875 1.3439 -0.8681 20206TIP3 OH225722 9.455 11.218 0.545 -0.0154 -0.2673 -0.2784 20206TIP3 H125723 9.435 11.186 0.633 0.0534 -2.2238 -0.9182 20206TIP3 H225724 9.547 11.246 0.550 -0.1364 0.0338 0.3629 20207TIP3 OH225725 4.292 2.717 5.586 0.1997 -0.2413 -0.1725 20207TIP3 H125726 4.265 2.724 5.677 -1.0706 0.5074 -0.5772 20207TIP3 H225727 4.235 2.649 5.549 0.5105 -0.3379 -0.4835 20208TIP3 OH225728 10.546 11.047 4.835 -0.3636 0.3213 -0.2790 20208TIP3 H125729 10.528 11.138 4.813 2.2351 1.0402 0.2358 20208TIP3 H225730 10.617 11.021 4.777 0.5499 -0.5902 1.1664 20209TIP3 OH225731 4.403 10.131 11.377 0.5959 0.3852 0.1773 20209TIP3 H125732 4.472 10.196 11.392 0.7013 0.0086 1.4797 20209TIP3 H225733 4.348 10.136 11.455 -1.3219 1.1948 -1.1550 20210TIP3 OH225734 9.417 0.402 12.647 0.2774 -0.2028 0.2555 20210TIP3 H125735 9.452 0.478 12.600 -1.1308 -0.2211 -0.8884 20210TIP3 H225736 9.462 0.327 12.607 0.7219 -0.0655 0.4933 20211TIP3 OH225737 2.188 8.420 4.088 0.4031 -0.0872 0.0236 20211TIP3 H125738 2.098 8.423 4.121 -0.2981 -1.0329 -1.6810 20211TIP3 H225739 2.232 8.356 4.145 -0.4707 -0.8488 -0.1372 20212TIP3 OH225740 7.052 4.575 3.692 -0.4520 -0.2317 -0.2736 20212TIP3 H125741 7.125 4.547 3.636 -0.8768 -1.1007 -0.4134 20212TIP3 H225742 7.087 4.569 3.781 -0.3505 -0.6578 -0.3386 20213TIP3 OH225743 2.855 11.848 2.988 -0.0274 -0.2323 -0.2911 20213TIP3 H125744 2.926 11.908 2.965 -0.7667 1.5079 1.7462 20213TIP3 H225745 2.899 11.773 3.028 0.7435 0.2705 -0.1763 20214TIP3 OH225746 2.264 2.237 9.669 -0.0150 0.2636 0.0269 20214TIP3 H125747 2.234 2.262 9.581 1.3642 0.3399 -0.4482 20214TIP3 H225748 2.274 2.142 9.665 -0.8050 0.1600 0.3883 20215TIP3 OH225749 1.042 9.496 11.628 -0.3604 -0.2230 -0.0072 20215TIP3 H125750 1.009 9.433 11.692 0.9654 -0.3459 0.5869 20215TIP3 H225751 1.062 9.444 11.551 -0.3864 -0.3475 0.0700 20216TIP3 OH225752 3.039 4.118 9.092 0.3067 -0.3765 0.1809 20216TIP3 H125753 2.972 4.078 9.148 0.6919 -0.5441 0.5239 20216TIP3 H225754 3.118 4.066 9.107 0.2377 -0.8904 -1.0806 20217TIP3 OH225755 11.523 7.204 13.742 -0.0300 0.0394 0.3862 20217TIP3 H125756 11.580 7.253 13.683 0.7707 -2.2056 -0.8351 20217TIP3 H225757 11.578 7.185 13.818 0.6095 -1.3088 -0.3762 20218TIP3 OH225758 4.448 11.150 3.189 0.2651 0.7742 -0.0796 20218TIP3 H125759 4.542 11.166 3.191 0.1428 2.5286 -2.8594 20218TIP3 H225760 4.412 11.209 3.255 1.0858 -0.5082 1.6050 20219TIP3 OH225761 4.114 8.987 12.775 -0.6292 -0.1420 -0.2966 20219TIP3 H125762 4.070 8.995 12.860 1.5666 -1.6043 1.0788 20219TIP3 H225763 4.150 8.898 12.774 -0.3782 -0.0912 -2.6941 20220TIP3 OH225764 1.790 4.067 9.413 -0.4557 0.0915 -0.5082 20220TIP3 H125765 1.718 4.118 9.451 -0.0742 0.5862 -0.4312 20220TIP3 H225766 1.868 4.096 9.461 -0.3770 -1.3893 0.2995 20221TIP3 OH225767 8.008 5.681 12.513 -0.0411 0.0821 -0.1171 20221TIP3 H125768 8.020 5.694 12.607 1.6883 -0.2986 -0.2552 20221TIP3 H225769 8.043 5.593 12.496 0.3259 0.4215 -1.2266 20222TIP3 OH225770 0.164 6.558 4.775 -0.1850 0.4695 0.3186 20222TIP3 H125771 0.070 6.574 4.771 -0.3724 -0.5643 0.1985 20222TIP3 H225772 0.199 6.605 4.699 -0.7685 -0.1073 -0.3271 20223TIP3 OH225773 1.472 6.272 10.969 -0.4791 0.3599 0.2495 20223TIP3 H125774 1.552 6.268 11.021 0.1437 0.0890 -0.7055 20223TIP3 H225775 1.448 6.180 10.955 0.4291 0.3466 -1.5127 20224TIP3 OH225776 6.967 2.910 8.941 -0.6284 0.0360 0.2410 20224TIP3 H125777 7.002 2.992 8.906 1.7547 -1.4922 -1.2415 20224TIP3 H225778 6.939 2.862 8.864 0.0732 -1.4084 0.8511 20225TIP3 OH225779 1.400 11.353 10.136 0.2390 0.1577 0.0249 20225TIP3 H125780 1.343 11.320 10.205 1.4413 -2.9595 -0.3068 20225TIP3 H225781 1.344 11.414 10.086 -1.6418 -0.0244 1.7579 20226TIP3 OH225782 9.996 7.343 0.640 0.9178 -0.1997 -0.6340 20226TIP3 H125783 10.070 7.328 0.699 1.6947 0.2577 -1.4694 20226TIP3 H225784 10.036 7.378 0.560 -0.2709 0.7308 -0.8411 20227TIP3 OH225785 11.871 8.783 1.299 0.9222 0.3020 -0.1331 20227TIP3 H125786 11.860 8.789 1.394 -0.2995 -3.6818 0.1428 20227TIP3 H225787 11.785 8.758 1.266 2.0608 -1.6843 -1.8265 20228TIP3 OH225788 11.693 6.731 14.114 -0.1822 0.3704 0.1257 20228TIP3 H125789 11.756 6.667 14.148 -0.0850 0.4745 0.1420 20228TIP3 H225790 11.687 6.798 14.182 -0.6361 0.1433 0.3132 20229TIP3 OH225791 0.937 11.818 13.739 -0.2714 0.1242 -1.2936 20229TIP3 H125792 0.893 11.738 13.765 0.2014 0.3375 0.2383 20229TIP3 H225793 1.017 11.789 13.695 0.6642 -0.2973 0.5790 20230TIP3 OH225794 8.840 2.248 13.104 -0.3324 -0.1059 -0.4608 20230TIP3 H125795 8.876 2.258 13.016 -1.3293 0.5309 -0.8154 20230TIP3 H225796 8.797 2.162 13.103 0.6118 -0.5852 -0.2374 20231TIP3 OH225797 10.119 10.020 9.369 1.0075 0.3022 0.5408 20231TIP3 H125798 10.157 10.057 9.289 1.4736 2.3123 1.6036 20231TIP3 H225799 10.026 10.009 9.349 1.3085 -0.3307 -0.6212 20232TIP3 OH225800 8.066 2.386 2.654 0.1633 0.3189 0.0747 20232TIP3 H125801 8.117 2.444 2.598 -0.6446 0.5548 -0.4461 20232TIP3 H225802 8.108 2.300 2.645 1.1168 0.7310 0.5300 20233TIP3 OH225803 4.880 11.286 5.691 -0.2796 -0.2998 0.0699 20233TIP3 H125804 4.957 11.231 5.690 0.8147 1.1680 -0.4159 20233TIP3 H225805 4.827 11.253 5.763 0.6162 -1.5646 0.1746 20234TIP3 OH225806 11.319 5.706 4.970 -0.4021 0.3431 0.6388 20234TIP3 H125807 11.223 5.699 4.974 -0.4660 1.2866 0.9979 20234TIP3 H225808 11.341 5.681 4.881 -0.9506 -0.2356 0.6569 20235TIP3 OH225809 3.384 7.938 12.791 -1.0587 0.5296 0.0264 20235TIP3 H125810 3.361 8.016 12.740 -1.0475 0.6270 0.1704 20235TIP3 H225811 3.475 7.921 12.769 -1.4992 -0.3608 -1.2092 20236TIP3 OH225812 5.085 9.254 9.062 -0.2468 0.6066 0.3599 20236TIP3 H125813 5.056 9.175 9.107 -1.1967 1.2636 0.9210 20236TIP3 H225814 5.075 9.234 8.969 0.2341 -0.1884 0.4694 20237TIP3 OH225815 12.031 4.692 2.589 0.0125 0.1591 -0.1890 20237TIP3 H125816 11.979 4.617 2.617 -0.6563 1.0750 1.0877 20237TIP3 H225817 11.986 4.768 2.625 2.4500 0.9753 1.3865 20238TIP3 OH225818 6.023 11.709 0.090 -0.3061 -0.7629 -0.6347 20238TIP3 H125819 6.062 11.659 0.162 -1.3004 -1.2403 -0.4047 20238TIP3 H225820 5.931 11.719 0.115 -0.8972 -1.7545 -2.2553 20239TIP3 OH225821 11.248 1.861 8.949 0.3358 -0.7210 -0.2691 20239TIP3 H125822 11.275 1.898 9.033 -0.3734 3.2829 -1.5892 20239TIP3 H225823 11.330 1.846 8.903 0.8522 3.4274 -1.1394 20240TIP3 OH225824 8.930 9.786 2.557 0.4490 0.5494 -0.2928 20240TIP3 H125825 8.932 9.699 2.597 1.5588 0.6497 -0.0911 20240TIP3 H225826 8.970 9.843 2.623 -1.1249 1.3998 -0.0243 20241TIP3 OH225827 11.789 3.623 3.103 0.2729 -0.2838 0.2807 20241TIP3 H125828 11.723 3.588 3.163 -0.2510 -1.1683 -0.7711 20241TIP3 H225829 11.788 3.717 3.120 -2.5081 -0.0103 -0.8319 20242TIP3 OH225830 2.119 7.899 0.809 0.1342 -0.3408 -0.0943 20242TIP3 H125831 2.090 7.932 0.724 0.0328 0.3064 0.1818 20242TIP3 H225832 2.067 7.821 0.824 -1.2723 0.6338 0.2624 20243TIP3 OH225833 0.675 3.153 4.095 -0.1821 -0.7227 0.2072 20243TIP3 H125834 0.731 3.163 4.171 -0.2020 0.4121 0.0923 20243TIP3 H225835 0.592 3.119 4.130 -0.4787 0.5899 0.8258 20244TIP3 OH225836 7.995 9.728 11.128 -0.5598 0.1203 0.0568 20244TIP3 H125837 7.963 9.695 11.212 0.3913 -0.6053 0.1554 20244TIP3 H225838 8.042 9.809 11.150 1.5841 -1.1909 0.5763 20245TIP3 OH225839 7.524 10.244 1.650 0.1119 0.2352 -0.3081 20245TIP3 H125840 7.537 10.266 1.743 -2.0222 -2.3354 0.7291 20245TIP3 H225841 7.606 10.269 1.608 1.1122 1.6205 2.2425 20246TIP3 OH225842 8.767 5.246 12.614 -0.4695 -0.1088 -0.1038 20246TIP3 H125843 8.766 5.255 12.709 -1.4421 0.4837 -0.1578 20246TIP3 H225844 8.855 5.273 12.588 -0.4665 0.5206 0.5525 20247TIP3 OH225845 5.843 0.941 4.326 -0.0780 0.0551 -0.0364 20247TIP3 H125846 5.809 0.914 4.241 -0.0028 0.1811 -0.1048 20247TIP3 H225847 5.816 1.032 4.336 0.8994 0.4033 -0.4286 20248TIP3 OH225848 6.516 3.662 10.346 0.4971 -0.1560 0.4258 20248TIP3 H125849 6.493 3.635 10.435 -0.6630 0.3729 0.3000 20248TIP3 H225850 6.608 3.686 10.351 0.8715 -1.6756 1.1128 20249TIP3 OH225851 11.625 3.555 13.704 -0.6252 0.4244 0.6637 20249TIP3 H125852 11.575 3.523 13.779 0.6507 -0.9454 0.9688 20249TIP3 H225853 11.715 3.560 13.736 -0.1607 0.3990 -0.6154 20250TIP3 OH225854 3.277 0.867 14.048 -0.2700 0.1915 -0.0264 20250TIP3 H125855 3.352 0.923 14.070 -1.5834 2.3547 -0.8282 20250TIP3 H225856 3.305 0.779 14.074 1.4807 1.3276 2.2731 20251TIP3 OH225857 3.683 7.561 3.699 0.8245 0.3442 0.1199 20251TIP3 H125858 3.630 7.498 3.748 0.8494 -0.4405 -0.8356 20251TIP3 H225859 3.622 7.598 3.635 1.6101 -1.2808 -1.6508 20252TIP3 OH225860 9.176 11.702 3.429 0.3741 0.1752 -0.2457 20252TIP3 H125861 9.177 11.612 3.462 0.3045 0.1605 -0.2819 20252TIP3 H225862 9.092 11.709 3.383 0.9220 -0.1472 -1.3440 20253TIP3 OH225863 3.770 10.747 2.601 0.7505 -0.0211 0.0568 20253TIP3 H125864 3.782 10.749 2.506 -0.7818 0.0587 -0.1503 20253TIP3 H225865 3.709 10.676 2.617 0.9439 0.0066 0.9891 20254TIP3 OH225866 7.240 1.649 3.171 -0.4230 0.7709 -0.4436 20254TIP3 H125867 7.333 1.639 3.188 -0.5194 0.7164 0.0814 20254TIP3 H225868 7.226 1.611 3.085 0.0500 0.8308 -0.5446 20255TIP3 OH225869 8.576 10.073 3.365 0.0597 -0.7389 -0.3089 20255TIP3 H125870 8.598 10.049 3.455 1.2381 -3.8129 -1.3135 20255TIP3 H225871 8.495 10.124 3.373 1.1367 0.7597 2.5695 20256TIP3 OH225872 1.350 8.459 2.845 0.4430 -0.1699 0.1609 20256TIP3 H125873 1.373 8.400 2.773 0.8206 -0.2583 0.3511 20256TIP3 H225874 1.273 8.419 2.885 -0.5462 0.5447 -0.9699 20257TIP3 OH225875 2.323 3.403 9.297 0.0348 -0.7694 0.0097 20257TIP3 H125876 2.273 3.421 9.376 1.0586 -1.5127 0.8447 20257TIP3 H225877 2.355 3.489 9.270 3.8153 -0.9046 3.2518 20258TIP3 OH225878 0.938 4.314 3.610 -0.6368 -0.0472 1.1036 20258TIP3 H125879 0.903 4.310 3.520 -1.9134 -2.4958 1.6356 20258TIP3 H225880 0.976 4.228 3.625 -0.1975 0.4123 2.8456 20259TIP3 OH225881 6.456 6.528 0.730 0.2724 0.2487 -0.6342 20259TIP3 H125882 6.377 6.582 0.734 0.0136 -0.1769 0.5955 20259TIP3 H225883 6.524 6.587 0.696 0.2109 1.6765 1.4736 20260TIP3 OH225884 7.267 8.681 1.196 -0.0782 -0.0169 0.2994 20260TIP3 H125885 7.284 8.617 1.265 -1.1084 -0.1923 0.4044 20260TIP3 H225886 7.173 8.702 1.204 -0.0552 0.5058 -0.5791 20261TIP3 OH225887 0.493 3.136 2.669 1.5120 0.0081 -0.1685 20261TIP3 H125888 0.549 3.160 2.596 1.6605 -3.1329 -1.2139 20261TIP3 H225889 0.553 3.118 2.741 1.5108 0.8356 0.0526 20262TIP3 OH225890 5.400 2.855 11.048 0.2266 0.7470 -0.2667 20262TIP3 H125891 5.381 2.786 11.112 -0.9685 1.6559 0.3993 20262TIP3 H225892 5.450 2.920 11.098 3.3431 -0.5471 -1.4216 20263TIP3 OH225893 0.441 1.205 13.397 -0.5178 -0.3577 0.3319 20263TIP3 H125894 0.456 1.284 13.450 -0.4571 0.0916 -0.3487 20263TIP3 H225895 0.374 1.157 13.445 1.9988 -1.7329 2.7585 20264TIP3 OH225896 7.427 9.534 5.426 0.8661 -0.2436 0.1207 20264TIP3 H125897 7.366 9.550 5.498 0.6775 -1.2135 0.1887 20264TIP3 H225898 7.442 9.621 5.388 0.2953 0.1598 0.7834 20265TIP3 OH225899 6.150 4.720 12.012 -0.3389 0.5137 0.2354 20265TIP3 H125900 6.122 4.632 11.988 1.3090 -0.3044 1.2047 20265TIP3 H225901 6.129 4.728 12.105 0.9013 0.5610 0.5270 20266TIP3 OH225902 3.729 6.846 1.277 -0.0245 0.0944 0.0931 20266TIP3 H125903 3.705 6.808 1.193 2.2453 -0.0351 -0.5405 20266TIP3 H225904 3.705 6.938 1.269 0.2269 0.0965 -0.7101 20267TIP3 OH225905 4.617 5.437 4.506 -0.6477 0.0114 0.0703 20267TIP3 H125906 4.540 5.483 4.539 -0.2827 -0.0573 1.0429 20267TIP3 H225907 4.647 5.491 4.433 -1.2033 0.4125 0.1297 20268TIP3 OH225908 9.857 0.544 10.825 0.6071 -0.5364 0.4417 20268TIP3 H125909 9.827 0.577 10.910 1.5887 3.2182 -0.4885 20268TIP3 H225910 9.808 0.462 10.813 0.5257 -1.3358 4.6045 20269TIP3 OH225911 0.308 5.314 1.081 -0.5317 -0.0373 0.3410 20269TIP3 H125912 0.219 5.323 1.046 -0.1732 -1.3722 -1.0283 20269TIP3 H225913 0.308 5.229 1.125 0.3300 -0.5548 -0.6162 20270TIP3 OH225914 0.507 10.865 4.413 0.2116 0.0333 0.0824 20270TIP3 H125915 0.501 10.916 4.333 -1.7772 -0.4828 -0.1619 20270TIP3 H225916 0.516 10.774 4.383 -2.1300 -0.3426 0.3452 20271TIP3 OH225917 8.307 7.196 3.653 -0.5912 0.2981 0.0908 20271TIP3 H125918 8.253 7.275 3.653 -0.0612 0.6930 1.4624 20271TIP3 H225919 8.385 7.219 3.603 0.1796 1.1356 1.5967 20272TIP3 OH225920 4.477 0.559 4.152 0.4637 0.4879 -0.5338 20272TIP3 H125921 4.410 0.520 4.209 -0.5123 2.0046 -0.5804 20272TIP3 H225922 4.474 0.507 4.072 0.2281 -0.2375 -0.0608 20273TIP3 OH225923 4.235 1.737 11.558 0.5806 -0.0369 -0.1378 20273TIP3 H125924 4.209 1.671 11.622 0.9312 -1.4901 -1.4301 20273TIP3 H225925 4.157 1.791 11.545 -0.4271 -1.5486 -0.6438 20274TIP3 OH225926 7.040 1.878 12.469 -0.3151 -0.0992 -0.4349 20274TIP3 H125927 6.963 1.829 12.497 -0.6693 0.5836 -0.1917 20274TIP3 H225928 7.005 1.961 12.437 0.2686 -0.0290 -0.9182 20275TIP3 OH225929 5.629 8.061 4.342 -0.1807 0.2025 0.2506 20275TIP3 H125930 5.666 7.990 4.393 3.1355 1.2845 -0.4173 20275TIP3 H225931 5.643 8.035 4.251 2.3433 2.1129 -0.0342 20276TIP3 OH225932 4.485 4.644 0.298 0.2681 0.0255 -0.3063 20276TIP3 H125933 4.461 4.725 0.254 2.3982 0.6333 -0.4320 20276TIP3 H225934 4.544 4.671 0.368 0.1291 -1.3178 0.3652 20277TIP3 OH225935 1.995 11.672 4.818 0.1131 0.0199 -0.0936 20277TIP3 H125936 1.919 11.696 4.765 -0.6029 0.3894 1.0655 20277TIP3 H225937 1.965 11.680 4.909 0.1279 -4.0787 0.4942 20278TIP3 OH225938 10.194 7.391 8.480 0.4847 0.0221 -0.2688 20278TIP3 H125939 10.139 7.455 8.433 -0.2728 -0.9808 -0.7830 20278TIP3 H225940 10.145 7.373 8.561 0.6665 0.0350 -0.1550 20279TIP3 OH225941 9.489 4.367 3.220 -0.0594 -0.5317 0.2248 20279TIP3 H125942 9.398 4.357 3.246 0.4132 -2.3901 1.4014 20279TIP3 H225943 9.495 4.455 3.183 -2.1404 -0.0750 0.8775 20280TIP3 OH225944 0.625 8.097 12.878 1.0653 -0.0680 0.5556 20280TIP3 H125945 0.650 8.095 12.786 -2.1077 2.0817 -0.5320 20280TIP3 H225946 0.596 8.187 12.893 -0.3272 -0.8434 3.1019 20281TIP3 OH225947 6.648 7.073 10.886 0.5614 0.3886 -0.5713 20281TIP3 H125948 6.639 7.152 10.940 0.2137 -0.7054 1.0229 20281TIP3 H225949 6.573 7.078 10.826 -1.1843 -0.1501 1.4560 20282TIP3 OH225950 9.194 9.816 9.369 0.4953 -0.1721 -0.5312 20282TIP3 H125951 9.225 9.868 9.442 0.1971 1.3943 -1.4735 20282TIP3 H225952 9.228 9.728 9.385 -0.6527 -0.1987 2.1420 20283TIP3 OH225953 12.057 3.002 0.975 -0.0032 0.6167 0.0786 20283TIP3 H125954 12.014 2.921 1.003 -0.2082 1.0226 0.9696 20283TIP3 H225955 12.110 3.028 1.050 0.2041 1.2178 -0.2738 20284TIP3 OH225956 10.614 1.984 9.648 0.5219 -0.1298 0.4640 20284TIP3 H125957 10.602 1.995 9.554 1.2505 -0.2237 0.3519 20284TIP3 H225958 10.612 2.073 9.684 0.4171 -0.0821 0.3390 20285TIP3 OH225959 3.414 2.734 4.486 -0.0951 0.4973 -0.3886 20285TIP3 H125960 3.377 2.657 4.530 -0.2829 0.7282 -0.1370 20285TIP3 H225961 3.507 2.732 4.509 -0.4225 1.3928 1.2181 20286TIP3 OH225962 3.756 5.918 11.262 -0.1978 0.1151 0.1227 20286TIP3 H125963 3.676 5.879 11.227 -0.0277 -1.1328 1.0305 20286TIP3 H225964 3.827 5.871 11.217 0.0201 0.3085 0.2613 20287TIP3 OH225965 4.836 0.327 3.460 -0.2058 0.4116 -0.3259 20287TIP3 H125966 4.830 0.409 3.412 1.4656 0.4657 -0.5222 20287TIP3 H225967 4.888 0.270 3.404 1.0269 0.1694 0.9937 20288TIP3 OH225968 10.729 8.932 0.319 0.1667 0.1037 0.4645 20288TIP3 H125969 10.675 9.008 0.340 0.1696 -0.3304 2.2817 20288TIP3 H225970 10.818 8.961 0.335 0.3722 0.3732 -1.0727 20289TIP3 OH225971 11.123 4.869 9.709 0.2623 -0.0061 0.4372 20289TIP3 H125972 11.096 4.885 9.800 1.8095 2.0188 0.6375 20289TIP3 H225973 11.104 4.951 9.664 -0.2577 -0.9071 -1.0480 20290TIP3 OH225974 0.310 3.105 13.923 -0.3463 -0.1403 -0.0770 20290TIP3 H125975 0.230 3.094 13.975 0.1473 0.6754 0.8771 20290TIP3 H225976 0.285 3.074 13.836 -1.3351 -1.0941 0.5075 20291TIP3 OH225977 8.279 0.948 4.013 0.6668 0.8202 0.4842 20291TIP3 H125978 8.199 0.932 4.064 0.4778 0.6094 0.1291 20291TIP3 H225979 8.342 0.885 4.046 -0.0203 -0.6073 -0.7847 20292TIP3 OH225980 1.114 5.464 12.848 0.1950 0.0784 0.2868 20292TIP3 H125981 1.189 5.471 12.907 -1.3587 0.0480 2.4030 20292TIP3 H225982 1.119 5.375 12.813 1.7750 0.4703 -0.5948 20293TIP3 OH225983 4.044 10.603 10.463 -0.0259 -0.2503 -0.1212 20293TIP3 H125984 4.044 10.695 10.437 1.0669 -0.0427 0.5548 20293TIP3 H225985 4.000 10.603 10.548 0.4586 -0.2686 0.1315 20294TIP3 OH225986 2.442 3.989 1.201 0.1682 0.2665 -0.0169 20294TIP3 H125987 2.452 3.993 1.296 0.4652 0.6987 -0.0587 20294TIP3 H225988 2.361 4.037 1.183 -0.0680 -0.1073 0.0423 20295TIP3 OH225989 10.973 2.993 12.448 -0.3893 0.2802 -0.2944 20295TIP3 H125990 10.943 3.046 12.522 -0.8691 -0.5756 0.1423 20295TIP3 H225991 10.897 2.985 12.391 -0.2884 0.1435 -0.4121 20296TIP3 OH225992 10.389 5.924 4.692 -0.3145 0.2875 -0.2168 20296TIP3 H125993 10.427 5.847 4.735 -0.6366 0.6529 0.7644 20296TIP3 H225994 10.296 5.903 4.683 -0.6310 1.0094 1.1370 20297TIP3 OH225995 7.887 8.114 12.850 0.0601 -0.7822 0.4681 20297TIP3 H125996 7.926 8.160 12.924 2.1633 -0.6155 -0.6534 20297TIP3 H225997 7.875 8.024 12.882 -1.1258 -0.2212 1.6709 20298TIP3 OH225998 3.250 2.619 0.216 -0.4613 -0.3782 -0.0082 20298TIP3 H125999 3.215 2.542 0.170 0.9109 -0.6333 -0.6953 20298TIP3 H226000 3.327 2.586 0.262 0.0010 0.5353 -0.1131 20299TIP3 OH226001 4.304 2.796 12.524 0.0224 -0.4304 -0.1547 20299TIP3 H126002 4.334 2.886 12.532 0.8179 -0.6836 -0.2150 20299TIP3 H226003 4.216 2.797 12.562 -1.0424 0.8895 -2.4304 20300TIP3 OH226004 3.094 9.973 1.515 0.0873 -0.1131 0.7298 20300TIP3 H126005 3.114 10.062 1.545 -1.1273 0.2426 0.5542 20300TIP3 H226006 3.087 9.982 1.420 -1.4622 -0.0796 0.8307 20301TIP3 OH226007 0.569 9.384 13.281 -0.2770 -0.0881 -0.0445 20301TIP3 H126008 0.625 9.387 13.203 2.1770 -0.6986 1.5878 20301TIP3 H226009 0.541 9.293 13.287 0.7460 -0.3762 0.5577 20302TIP3 OH226010 7.989 6.512 11.796 -0.0293 0.0416 -0.3478 20302TIP3 H126011 7.902 6.549 11.783 -0.1918 -0.0772 0.3302 20302TIP3 H226012 8.026 6.503 11.708 -0.5403 0.4789 -0.6115 20303TIP3 OH226013 1.316 9.562 13.851 -0.0259 -0.4362 -0.1015 20303TIP3 H126014 1.237 9.524 13.814 0.7963 0.2011 -2.6812 20303TIP3 H226015 1.364 9.488 13.888 -1.3551 -0.9476 0.6490 20304TIP3 OH226016 5.556 8.212 10.393 -0.0357 -0.2247 -0.0453 20304TIP3 H126017 5.471 8.201 10.436 -0.5080 0.3765 -0.8204 20304TIP3 H226018 5.564 8.306 10.378 0.0255 -0.4339 -1.4597 20305TIP3 OH226019 4.824 3.839 12.545 -0.0042 0.3174 -0.0094 20305TIP3 H126020 4.878 3.767 12.578 0.8431 0.5588 -0.8011 20305TIP3 H226021 4.775 3.801 12.473 -0.6052 0.1979 0.4582 20306TIP3 OH226022 3.130 10.961 9.894 -0.2921 0.0815 -0.4628 20306TIP3 H126023 3.071 11.022 9.938 1.2348 0.4759 1.2080 20306TIP3 H226024 3.216 11.005 9.899 0.4259 -1.1870 -1.2998 20307TIP3 OH226025 8.483 5.269 12.868 0.5095 -0.7994 0.0969 20307TIP3 H126026 8.553 5.296 12.809 -0.1055 0.4030 -0.1032 20307TIP3 H226027 8.469 5.176 12.847 1.2296 -0.7441 -0.6854 20308TIP3 OH226028 11.105 5.528 2.992 -0.3105 -0.4945 -0.4621 20308TIP3 H126029 11.157 5.606 3.007 0.2259 -1.0332 0.5670 20308TIP3 H226030 11.167 5.455 3.001 -0.9380 -1.0734 -0.6952 20309TIP3 OH226031 9.916 10.734 14.231 0.0109 0.6660 0.9175 20309TIP3 H126032 9.936 10.716 0.090 2.1745 0.0173 0.3888 20309TIP3 H226033 10.001 10.728 14.187 -1.1628 -0.6440 -1.3710 20310TIP3 OH226034 10.427 0.089 3.610 0.2630 -0.2516 0.5799 20310TIP3 H126035 10.449 0.153 3.543 -0.6912 0.9834 1.3807 20310TIP3 H226036 10.398 0.142 3.685 1.1519 -1.5784 1.9183 20311TIP3 OH226037 9.148 2.088 11.357 -0.0493 0.2423 -0.0374 20311TIP3 H126038 9.091 2.012 11.366 1.5660 -0.8832 1.4898 20311TIP3 H226039 9.155 2.102 11.262 -0.9055 -1.0890 -0.3153 20312TIP3 OH226040 4.435 0.195 10.601 0.0314 0.2657 -0.1220 20312TIP3 H126041 4.356 0.245 10.582 -0.8393 -1.2130 -0.5685 20312TIP3 H226042 4.481 0.246 10.668 -1.8959 0.5812 1.0401 20313TIP3 OH226043 6.690 1.590 13.557 0.5274 0.2667 -0.1565 20313TIP3 H126044 6.706 1.649 13.483 0.6522 1.1584 0.5666 20313TIP3 H226045 6.710 1.642 13.635 -1.2689 -0.1001 0.6058 20314TIP3 OH226046 11.336 11.888 12.479 -0.1763 0.2305 -0.1967 20314TIP3 H126047 11.415 11.922 12.437 -1.0497 0.5578 -1.6269 20314TIP3 H226048 11.290 11.966 12.509 0.0671 0.0327 0.7268 20315TIP3 OH226049 9.772 0.361 12.536 -0.1199 0.2071 0.8326 20315TIP3 H126050 9.785 0.290 12.598 -0.2389 -1.4578 -0.9396 20315TIP3 H226051 9.859 0.400 12.525 0.2840 -0.7133 0.6698 20316TIP3 OH226052 4.859 1.836 13.832 0.0095 0.0063 0.0171 20316TIP3 H126053 4.773 1.800 13.852 -0.3769 0.9674 0.1449 20316TIP3 H226054 4.875 1.900 13.901 0.6827 0.0829 -0.2007 20317TIP3 OH226055 5.768 8.890 11.048 -0.2924 -0.4126 -0.3716 20317TIP3 H126056 5.752 8.881 10.954 -1.1843 0.8435 -0.3545 20317TIP3 H226057 5.836 8.825 11.066 -1.2920 -1.8824 -1.5584 20318TIP3 OH226058 11.870 8.160 13.522 0.2750 -0.5691 0.2770 20318TIP3 H126059 11.912 8.136 13.439 -1.2261 0.6102 -0.8901 20318TIP3 H226060 11.858 8.255 13.516 -1.7146 -0.7361 0.9282 20319TIP3 OH226061 9.954 5.424 13.804 -0.1270 0.8383 1.0279 20319TIP3 H126062 10.032 5.423 13.748 -1.6174 -1.5198 -1.2257 20319TIP3 H226063 9.948 5.515 13.834 2.2505 1.6019 -0.4836 20320TIP3 OH226064 8.849 3.905 0.292 -0.0697 -0.1539 0.1447 20320TIP3 H126065 8.801 3.892 0.211 0.4372 0.9266 -0.3460 20320TIP3 H226066 8.926 3.848 0.284 0.0301 0.0234 -0.1844 20321TIP3 OH226067 11.036 10.882 3.610 -0.4703 -0.3581 0.5167 20321TIP3 H126068 11.067 10.894 3.520 1.7200 -1.7719 1.0221 20321TIP3 H226069 10.952 10.837 3.600 -0.5939 0.1205 -0.8216 20322TIP3 OH226070 9.122 3.858 14.013 0.0852 -0.1679 0.0882 20322TIP3 H126071 9.054 3.914 14.050 0.0666 -0.6539 0.8194 20322TIP3 H226072 9.114 3.869 13.918 -1.6555 -0.9475 0.1050 20323TIP3 OH226073 9.523 9.249 11.663 -0.3341 0.0007 0.4979 20323TIP3 H126074 9.498 9.230 11.573 2.1962 2.0473 -0.7979 20323TIP3 H226075 9.581 9.177 11.687 -1.7501 -1.0436 0.8955 20324TIP3 OH226076 1.251 0.267 4.614 0.8706 -0.3714 0.0481 20324TIP3 H126077 1.230 0.350 4.656 0.1929 -0.3491 -0.3305 20324TIP3 H226078 1.284 0.211 4.685 -1.1487 -0.6587 0.8193 20325TIP3 OH226079 2.736 5.491 10.486 -0.1580 0.2341 -0.0014 20325TIP3 H126080 2.815 5.504 10.434 0.4399 1.0011 1.0651 20325TIP3 H226081 2.674 5.451 10.425 0.2363 1.8294 -1.5243 20326TIP3 OH226082 6.367 0.819 13.768 0.2123 -0.1834 -0.6242 20326TIP3 H126083 6.275 0.820 13.742 0.5079 -0.6703 -1.7586 20326TIP3 H226084 6.366 0.784 13.857 -0.7061 -0.0990 -0.5907 20327TIP3 OH226085 8.730 0.976 2.999 -0.1745 -0.1300 -0.3312 20327TIP3 H126086 8.680 0.925 3.063 0.7422 -0.8526 -0.1820 20327TIP3 H226087 8.776 1.041 3.051 0.1419 -0.3668 -0.3137 20328TIP3 OH226088 0.704 5.237 9.734 -0.0583 -0.1590 0.1757 20328TIP3 H126089 0.650 5.182 9.790 0.5570 -0.0622 0.8773 20328TIP3 H226090 0.764 5.282 9.794 -0.3245 1.0262 -0.4185 20329TIP3 OH226091 4.855 6.072 0.910 -0.8119 -0.1183 0.0338 20329TIP3 H126092 4.847 6.154 0.860 0.2328 -0.8907 -1.4906 20329TIP3 H226093 4.766 6.036 0.911 -0.7479 -0.4485 -2.0045 20330TIP3 OH226094 11.962 11.122 1.015 0.0845 0.1819 -0.2861 20330TIP3 H126095 11.899 11.106 0.944 -0.2980 -2.0981 0.4862 20330TIP3 H226096 12.046 11.096 0.978 -0.2805 -2.2428 0.3705 20331TIP3 OH226097 9.471 12.246 12.358 0.0593 -0.3749 0.8653 20331TIP3 H126098 9.557 0.027 12.368 -0.1434 0.6510 -1.2006 20331TIP3 H226099 9.455 12.247 12.263 -1.9506 -1.1337 1.1567 20332TIP3 OH226100 2.135 6.456 0.878 -0.8203 -0.5107 -0.0781 20332TIP3 H126101 2.168 6.541 0.851 0.9848 -1.1554 -0.0453 20332TIP3 H226102 2.062 6.438 0.819 -0.3302 0.4395 -0.9862 20333TIP3 OH226103 8.917 5.237 13.372 -0.3467 -0.0894 0.0880 20333TIP3 H126104 9.002 5.279 13.356 -0.3104 -0.2959 -0.2730 20333TIP3 H226105 8.939 5.151 13.409 -0.3873 -0.2346 -0.2159 20334TIP3 OH226106 1.930 6.851 13.903 -0.2245 0.1129 -0.1306 20334TIP3 H126107 1.970 6.766 13.919 -0.3370 -0.3202 -1.9404 20334TIP3 H226108 1.874 6.866 13.979 -0.4291 -1.5698 0.0805 20335TIP3 OH226109 5.335 9.082 3.281 0.3123 -0.0764 0.3009 20335TIP3 H126110 5.320 9.135 3.203 -1.0607 -0.4083 0.3018 20335TIP3 H226111 5.350 8.994 3.248 -0.1054 -0.1861 0.3931 20336TIP3 OH226112 11.403 9.450 12.754 -0.8831 -0.6096 0.8419 20336TIP3 H126113 11.484 9.432 12.706 -1.7215 -2.3649 -0.0037 20336TIP3 H226114 11.419 9.534 12.798 2.1762 -1.8695 2.4120 20337TIP3 OH226115 8.544 12.006 13.553 -0.3381 -0.1553 0.3709 20337TIP3 H126116 8.630 12.021 13.592 -0.3864 0.0783 0.3914 20337TIP3 H226117 8.552 12.038 13.463 -0.5791 0.4328 0.5532 20338TIP3 OH226118 5.941 9.165 1.532 -0.2680 1.0659 -0.3493 20338TIP3 H126119 5.877 9.203 1.473 -2.5324 -1.3207 0.4026 20338TIP3 H226120 5.936 9.071 1.516 3.5134 0.7630 -0.6407 20339TIP3 OH226121 6.494 10.545 11.084 -0.4406 0.0998 0.2162 20339TIP3 H126122 6.569 10.555 11.143 0.1189 0.4790 -0.5422 20339TIP3 H226123 6.463 10.456 11.100 1.0709 -0.5824 -0.4939 20340TIP3 OH226124 4.023 6.932 1.255 -0.7898 -0.1858 -0.0027 20340TIP3 H126125 3.967 6.870 1.209 -0.3661 0.0486 -0.8517 20340TIP3 H226126 3.962 6.996 1.292 -1.0700 0.2255 -1.1569 20341TIP3 OH226127 11.679 9.611 1.387 0.2369 -0.0642 0.4734 20341TIP3 H126128 11.707 9.600 1.296 1.2387 0.0843 0.7578 20341TIP3 H226129 11.625 9.533 1.404 1.4306 -0.9678 0.2605 20342TIP3 OH226130 0.732 11.685 3.201 -0.6130 -0.3822 -1.1725 20342TIP3 H126131 0.815 11.664 3.159 0.1531 2.9305 -1.5714 20342TIP3 H226132 0.748 11.671 3.294 0.0075 -0.7988 -1.3334 20343TIP3 OH226133 5.426 11.276 0.259 0.3905 -0.0088 0.0837 20343TIP3 H126134 5.487 11.292 0.188 -0.4862 0.2834 -0.6249 20343TIP3 H226135 5.374 11.200 0.229 -1.2090 1.2315 -0.4499 20344TIP3 OH226136 7.401 2.897 1.303 0.1818 0.0617 0.6533 20344TIP3 H126137 7.476 2.948 1.272 0.8044 -0.5039 1.1951 20344TIP3 H226138 7.371 2.943 1.381 -0.8538 1.0065 -0.2643 20345TIP3 OH226139 4.122 5.918 2.710 -0.1543 -0.2215 0.7245 20345TIP3 H126140 4.090 5.950 2.626 3.2420 0.0326 -0.6232 20345TIP3 H226141 4.164 5.834 2.690 2.1260 0.5758 1.7444 20346TIP3 OH226142 9.623 10.671 9.265 0.2699 -0.1128 -0.1726 20346TIP3 H126143 9.662 10.592 9.303 0.4064 0.6910 1.4476 20346TIP3 H226144 9.651 10.670 9.173 2.7853 -0.4223 0.5138 20347TIP3 OH226145 0.630 2.339 2.349 -0.5024 0.1101 -0.3474 20347TIP3 H126146 0.541 2.315 2.375 0.7195 -2.3206 2.0601 20347TIP3 H226147 0.665 2.261 2.307 1.1428 0.2243 0.6973 20348TIP3 OH226148 11.074 2.860 0.985 -0.1378 -0.0082 0.4839 20348TIP3 H126149 11.128 2.819 0.917 1.5303 0.3168 1.5506 20348TIP3 H226150 11.115 2.945 1.001 -2.5308 1.4056 -0.4739 20349TIP3 OH226151 0.402 3.163 10.453 -0.0510 0.1649 0.4102 20349TIP3 H126152 0.445 3.123 10.378 -0.1265 1.1166 -0.1527 20349TIP3 H226153 0.323 3.111 10.467 -1.1527 1.2279 -1.5097 20350TIP3 OH226154 3.248 5.130 9.990 -0.1289 0.0851 -0.4985 20350TIP3 H126155 3.187 5.107 10.059 0.1255 -0.1454 -0.3468 20350TIP3 H226156 3.198 5.187 9.931 -0.7348 -0.7476 -0.8055 20351TIP3 OH226157 0.371 0.034 1.609 0.2661 -0.0980 0.2280 20351TIP3 H126158 0.310 0.102 1.637 1.7709 0.8354 1.3817 20351TIP3 H226159 0.333 12.214 1.645 0.6218 0.7036 2.5930 20352TIP3 OH226160 4.100 9.029 14.220 0.3202 0.3174 0.0454 20352TIP3 H126161 4.081 8.983 0.069 0.4299 -0.4633 -0.3596 20352TIP3 H226162 4.092 8.961 14.152 -0.6105 1.1329 -0.6853 20353TIP3 OH226163 10.161 10.544 8.870 0.5113 -0.5640 0.0225 20353TIP3 H126164 10.115 10.507 8.946 -0.4131 0.5890 0.0513 20353TIP3 H226165 10.230 10.481 8.851 1.0516 -0.6725 2.0960 20354TIP3 OH226166 4.390 1.099 4.282 0.1069 0.0392 -0.3277 20354TIP3 H126167 4.463 1.094 4.220 -0.5632 0.5973 -1.1744 20354TIP3 H226168 4.401 1.021 4.337 0.5479 -0.6271 -1.3284 20355TIP3 OH226169 2.457 0.689 0.111 -0.7764 -0.0849 -0.3958 20355TIP3 H126170 2.421 0.652 0.192 -1.8813 -0.4690 -1.0418 20355TIP3 H226171 2.521 0.624 0.082 -0.7005 -0.1593 -0.0746 20356TIP3 OH226172 5.710 7.046 0.386 -0.2075 0.2381 0.3441 20356TIP3 H126173 5.764 7.030 0.309 -0.0770 1.9459 0.0358 20356TIP3 H226174 5.622 7.021 0.359 0.3271 -2.2304 0.7335 20357TIP3 OH226175 3.879 1.595 9.610 -0.3283 0.0121 0.0440 20357TIP3 H126176 3.788 1.590 9.583 -0.2970 -0.9083 0.0867 20357TIP3 H226177 3.913 1.507 9.596 -0.0247 -0.2475 2.1269 20358TIP3 OH226178 1.750 1.430 10.750 0.3214 -0.0141 -0.3869 20358TIP3 H126179 1.723 1.463 10.836 2.2101 1.0754 -0.1549 20358TIP3 H226180 1.827 1.483 10.727 0.2897 -0.7729 -2.4294 20359TIP3 OH226181 0.910 0.215 11.887 -0.2433 -0.0598 -0.2116 20359TIP3 H126182 0.993 0.247 11.852 0.3000 -1.4046 -0.2322 20359TIP3 H226183 0.873 0.163 11.816 -1.1906 0.6535 -0.2525 20360TIP3 OH226184 1.262 8.819 3.297 -0.0137 0.6124 -0.3714 20360TIP3 H126185 1.304 8.828 3.382 -1.2906 -2.0864 0.6352 20360TIP3 H226186 1.171 8.800 3.316 0.1677 -2.8051 -2.1394 20361TIP3 OH226187 9.269 10.282 2.237 0.4872 -0.2156 -0.3067 20361TIP3 H126188 9.234 10.219 2.175 0.8412 -0.4370 -0.2853 20361TIP3 H226189 9.364 10.273 2.230 0.5957 -2.0882 2.0649 20362TIP3 OH226190 11.655 6.349 13.800 0.1298 -0.0807 -0.1778 20362TIP3 H126191 11.601 6.400 13.739 -0.1500 -1.7769 -1.4145 20362TIP3 H226192 11.739 6.340 13.755 0.0092 -1.1115 -0.2079 20363TIP3 OH226193 11.425 11.500 4.622 -0.0320 0.0303 0.5639 20363TIP3 H126194 11.421 11.422 4.678 1.1349 0.3801 1.1559 20363TIP3 H226195 11.515 11.532 4.631 0.4687 -0.3445 -2.1196 20364TIP3 OH226196 5.772 7.415 11.029 0.2530 -0.2286 0.4127 20364TIP3 H126197 5.802 7.488 10.976 1.3537 -0.2988 0.8949 20364TIP3 H226198 5.693 7.446 11.072 0.6164 0.6206 0.4756 20365TIP3 OH226199 5.674 2.669 9.802 -0.5913 0.2006 -0.0092 20365TIP3 H126200 5.645 2.613 9.730 -1.3444 0.8118 -0.2031 20365TIP3 H226201 5.602 2.668 9.864 0.5042 -1.2195 1.3121 20366TIP3 OH226202 5.635 10.817 2.672 -0.9821 -0.0398 -0.0902 20366TIP3 H126203 5.699 10.831 2.602 -0.7306 -2.9047 -0.5486 20366TIP3 H226204 5.550 10.833 2.630 -0.8023 -1.2069 -0.9559 20367TIP3 OH226205 4.829 2.259 11.526 -0.0994 0.3109 0.2767 20367TIP3 H126206 4.924 2.264 11.540 0.0242 0.3233 -0.5303 20367TIP3 H226207 4.792 2.269 11.613 0.7218 -2.9162 1.1217 20368TIP3 OH226208 8.645 9.753 11.010 0.1261 0.2054 -0.1061 20368TIP3 H126209 8.632 9.847 11.026 2.3696 0.2571 2.0352 20368TIP3 H226210 8.570 9.711 11.051 -0.7507 1.0228 -0.8293 20369TIP3 OH226211 7.351 4.612 2.835 -0.3305 0.8935 0.0095 20369TIP3 H126212 7.439 4.593 2.802 -0.8773 0.0743 -1.0372 20369TIP3 H226213 7.341 4.553 2.910 -0.8880 -0.9018 -1.3978 20370TIP3 OH226214 9.689 5.855 13.024 -0.9704 0.0197 0.4050 20370TIP3 H126215 9.620 5.793 12.997 -0.3681 -0.5183 0.0779 20370TIP3 H226216 9.748 5.803 13.079 -2.6349 1.2791 3.6510 20371TIP3 OH226217 7.405 12.216 3.386 -0.0305 1.0544 -0.1079 20371TIP3 H126218 7.353 0.024 3.428 -1.7372 -0.1133 -0.2236 20371TIP3 H226219 7.442 12.166 3.459 1.5705 2.2892 -0.0165 20372TIP3 OH226220 7.373 10.718 3.223 -0.1769 0.0937 0.0673 20372TIP3 H126221 7.338 10.788 3.277 -1.1853 -0.1411 -0.2630 20372TIP3 H226222 7.346 10.638 3.267 0.4354 -0.1014 0.1066 20373TIP3 OH226223 10.678 4.579 0.914 -1.0458 0.2721 -0.4906 20373TIP3 H126224 10.657 4.673 0.920 -0.0782 0.4669 0.1037 20373TIP3 H226225 10.692 4.552 1.005 -0.4792 -0.2443 -0.7240 20374TIP3 OH226226 8.644 6.635 1.035 -0.2794 -0.0940 0.5582 20374TIP3 H126227 8.694 6.679 1.104 1.1906 -1.6639 0.5772 20374TIP3 H226228 8.638 6.699 0.964 3.7739 -0.4781 -0.3530 20375TIP3 OH226229 8.454 5.834 14.205 0.1793 0.1612 -0.6131 20375TIP3 H126230 8.441 5.812 14.112 -0.4108 -1.1502 -0.2450 20375TIP3 H226231 8.381 5.891 14.227 -1.5899 -2.1609 -0.1530 20376TIP3 OH226232 10.941 6.528 13.746 -0.0450 -0.1057 0.4090 20376TIP3 H126233 11.008 6.579 13.700 -0.6634 1.7165 1.4289 20376TIP3 H226234 10.988 6.487 13.819 -0.1716 1.9931 1.7269 20377TIP3 OH226235 5.826 10.941 1.758 0.3647 0.3580 0.1141 20377TIP3 H126236 5.903 10.889 1.737 -0.1157 -0.3835 0.1599 20377TIP3 H226237 5.821 11.006 1.687 1.4045 0.8539 0.4711 20378TIP3 OH226238 0.841 5.556 9.830 -0.3180 -0.0100 0.7425 20378TIP3 H126239 0.771 5.517 9.881 -0.0828 -0.4608 0.7309 20378TIP3 H226240 0.853 5.643 9.867 -0.3250 -0.2381 1.2896 20379TIP3 OH226241 7.689 1.584 3.324 -0.1661 -0.1906 -0.5393 20379TIP3 H126242 7.608 1.589 3.273 -0.0565 -0.6647 -0.7700 20379TIP3 H226243 7.754 1.628 3.270 -0.0509 -0.6892 -0.8174 20380TIP3 OH226244 10.079 8.399 0.580 0.3188 -0.1195 0.4550 20380TIP3 H126245 10.026 8.320 0.575 -1.1227 0.8068 0.5017 20380TIP3 H226246 10.021 8.464 0.621 2.0565 0.4770 2.1150 20381TIP3 OH226247 2.154 1.145 9.768 0.0492 -0.3282 -0.0886 20381TIP3 H126248 2.163 1.210 9.837 -1.5929 -1.2138 1.0165 20381TIP3 H226249 2.185 1.064 9.807 1.1900 -0.4323 -1.1506 20382TIP3 OH226250 5.625 9.840 5.486 0.2207 -0.5426 -0.4036 20382TIP3 H126251 5.629 9.877 5.574 -1.3858 0.6120 -0.7559 20382TIP3 H226252 5.685 9.766 5.488 0.9040 -0.0029 1.3863 20383TIP3 OH226253 5.587 11.295 3.323 0.1715 -0.0355 -0.2311 20383TIP3 H126254 5.544 11.368 3.367 -0.8915 -0.7231 -0.0752 20383TIP3 H226255 5.674 11.327 3.301 -0.5493 1.5324 -0.8939 20384TIP3 OH226256 11.719 9.836 1.826 0.1612 0.1086 -0.3564 20384TIP3 H126257 11.710 9.908 1.889 -1.5667 0.7105 -1.2419 20384TIP3 H226258 11.629 9.816 1.799 0.6746 -1.8085 -0.7988 20385TIP3 OH226259 6.827 10.581 0.935 0.1117 -0.2530 -0.3262 20385TIP3 H126260 6.911 10.572 0.890 0.4534 -1.1454 0.4564 20385TIP3 H226261 6.762 10.584 0.865 0.6434 -1.5155 -0.9021 20386TIP3 OH226262 1.872 4.154 4.609 -0.0840 0.0829 -0.3586 20386TIP3 H126263 1.900 4.094 4.678 3.6450 2.0980 0.1396 20386TIP3 H226264 1.906 4.116 4.528 -1.6164 -0.6239 -0.7092 20387TIP3 OH226265 11.799 2.487 1.703 -0.5365 0.1833 0.6528 20387TIP3 H126266 11.787 2.582 1.696 -0.1874 0.2093 0.3142 20387TIP3 H226267 11.737 2.451 1.639 0.9931 0.3115 -1.0042 20388TIP3 OH226268 0.452 4.295 13.958 0.4713 -0.6473 0.4811 20388TIP3 H126269 0.445 4.388 13.936 0.1413 0.0287 3.0849 20388TIP3 H226270 0.433 4.292 14.052 -1.4511 -3.6120 0.1054 20389TIP3 OH226271 1.209 10.898 3.310 0.4878 -0.6883 0.0746 20389TIP3 H126272 1.202 10.953 3.389 -0.4580 -1.1463 0.3245 20389TIP3 H226273 1.301 10.873 3.307 0.0608 -3.2438 2.8703 20390TIP3 OH226274 1.524 2.077 11.900 0.0687 -0.0475 -0.2321 20390TIP3 H126275 1.490 2.166 11.886 1.0827 0.4355 0.2892 20390TIP3 H226276 1.603 2.073 11.846 0.9886 -0.0219 1.0566 20391TIP3 OH226277 5.277 1.827 4.445 0.1982 0.1934 -0.4650 20391TIP3 H126278 5.227 1.908 4.433 -0.2696 -0.0410 -0.1125 20391TIP3 H226279 5.263 1.803 4.536 3.0138 1.4803 0.4213 20392TIP3 OH226280 10.033 7.406 1.893 -0.0029 -0.5685 -0.2056 20392TIP3 H126281 10.050 7.313 1.912 -1.2019 -0.6006 0.8048 20392TIP3 H226282 10.021 7.446 1.979 -2.7026 -0.1311 -0.6969 20393TIP3 OH226283 10.033 8.187 13.335 0.4208 -0.7291 0.1019 20393TIP3 H126284 9.973 8.248 13.379 -0.0727 -1.0034 -0.1873 20393TIP3 H226285 10.015 8.102 13.376 0.6967 -0.7905 0.0965 20394TIP3 OH226286 5.344 1.226 0.635 -0.0859 0.0310 0.3696 20394TIP3 H126287 5.274 1.282 0.668 -0.9223 -0.1601 -1.0286 20394TIP3 H226288 5.424 1.274 0.656 -0.5283 -0.0965 2.6945 20395TIP3 OH226289 10.393 6.416 12.165 0.9299 0.4074 0.0171 20395TIP3 H126290 10.481 6.449 12.149 0.7897 0.7439 -0.0670 20395TIP3 H226291 10.353 6.411 12.079 1.7398 -2.3185 -0.3117 20396TIP3 OH226292 5.071 11.174 12.418 0.4661 0.0570 0.3545 20396TIP3 H126293 5.028 11.163 12.503 0.3434 1.5552 0.4996 20396TIP3 H226294 5.160 11.201 12.439 1.1247 -1.6833 0.0171 20397TIP3 OH226295 5.220 10.630 1.595 0.0267 0.2258 -0.3706 20397TIP3 H126296 5.146 10.584 1.554 -0.5944 0.7001 0.2123 20397TIP3 H226297 5.280 10.647 1.522 0.1203 -1.1980 -0.6653 20398TIP3 OH226298 8.450 7.214 0.787 0.3485 -0.0944 -0.2837 20398TIP3 H126299 8.499 7.216 0.705 -0.4231 -1.0990 -0.7959 20398TIP3 H226300 8.517 7.220 0.855 1.2189 -1.4468 -0.9647 20399TIP3 OH226301 8.464 9.743 13.225 0.4177 -0.1076 0.2582 20399TIP3 H126302 8.374 9.769 13.205 0.3395 0.8842 1.7191 20399TIP3 H226303 8.454 9.663 13.277 0.1725 1.4119 2.6891 20400TIP3 OH226304 10.859 6.542 9.290 -0.3775 -0.1282 -0.4139 20400TIP3 H126305 10.898 6.487 9.358 0.9432 0.6115 -0.5408 20400TIP3 H226306 10.926 6.547 9.221 -0.4455 1.6203 -0.4022 20401TIP3 OH226307 0.613 3.308 12.870 -0.0466 0.1847 -0.0876 20401TIP3 H126308 0.598 3.258 12.789 -0.2205 0.5959 -0.3103 20401TIP3 H226309 0.708 3.303 12.884 0.1003 0.8468 -0.7988 20402TIP3 OH226310 1.092 10.155 0.467 0.1458 0.2517 0.3808 20402TIP3 H126311 1.002 10.140 0.496 0.0464 1.1124 0.5474 20402TIP3 H226312 1.141 10.171 0.548 0.2210 0.8956 0.2124 20403TIP3 OH226313 4.403 2.290 0.966 -0.1061 -0.2196 -0.5894 20403TIP3 H126314 4.498 2.296 0.972 -0.1087 1.7771 -1.7429 20403TIP3 H226315 4.371 2.336 1.043 -0.1083 1.5384 -1.6044 20404TIP3 OH226316 8.727 7.485 9.822 0.2303 -0.0241 0.2899 20404TIP3 H126317 8.733 7.485 9.917 -3.1850 -1.3078 0.6425 20404TIP3 H226318 8.740 7.393 9.797 -0.7498 -0.0398 -0.2368 20405TIP3 OH226319 9.417 8.950 13.237 -0.2440 0.1635 -0.0282 20405TIP3 H126320 9.500 8.995 13.257 0.3474 -0.9774 0.2209 20405TIP3 H226321 9.388 8.916 13.322 0.8177 -2.3159 -0.5572 20406TIP3 OH226322 9.934 3.802 0.687 -0.2032 -0.7744 0.4277 20406TIP3 H126323 9.854 3.854 0.677 0.0659 -0.3995 0.1745 20406TIP3 H226324 10.005 3.866 0.680 0.1415 -1.1983 -0.0885 20407TIP3 OH226325 9.900 6.356 1.873 0.0108 0.8032 -0.3280 20407TIP3 H126326 9.896 6.296 1.947 0.2650 0.2749 -0.7333 20407TIP3 H226327 9.989 6.391 1.876 1.0436 -1.4524 -2.0770 20408TIP3 OH226328 7.584 4.997 4.161 -0.5120 0.1478 0.3629 20408TIP3 H126329 7.592 4.912 4.117 0.2256 0.8440 -0.9087 20408TIP3 H226330 7.532 4.979 4.239 -1.9409 -1.1287 -0.8215 20409TIP3 OH226331 4.668 0.674 5.651 -0.4419 -0.2170 0.2922 20409TIP3 H126332 4.722 0.596 5.664 -1.2811 -0.6799 1.0666 20409TIP3 H226333 4.717 0.744 5.695 -0.9092 -0.8181 1.8235 20410TIP3 OH226334 2.676 1.675 4.704 0.0186 0.5801 -0.9921 20410TIP3 H126335 2.755 1.722 4.677 -0.3830 1.2467 -1.0438 20410TIP3 H226336 2.607 1.710 4.648 -0.5320 0.8710 -0.1627 20411TIP3 OH226337 1.366 11.774 3.432 -0.1251 -0.3638 0.0132 20411TIP3 H126338 1.297 11.823 3.387 -0.7895 -0.3539 0.9960 20411TIP3 H226339 1.432 11.759 3.365 -1.3039 -0.8055 -1.1064 20412TIP3 OH226340 4.414 11.894 4.339 0.0371 -0.3669 0.4127 20412TIP3 H126341 4.395 11.875 4.247 1.5901 0.8046 -0.2003 20412TIP3 H226342 4.493 11.948 4.336 -0.9072 1.2181 2.3394 20413TIP3 OH226343 10.870 10.130 10.256 0.2707 -0.6746 0.2913 20413TIP3 H126344 10.803 10.198 10.251 0.6791 -0.2208 0.7632 20413TIP3 H226345 10.924 10.156 10.331 1.7195 -0.3398 -0.8363 20414TIP3 OH226346 7.758 0.692 9.841 -0.6028 -0.3109 0.0160 20414TIP3 H126347 7.684 0.682 9.901 -0.6254 -0.5178 -0.0456 20414TIP3 H226348 7.829 0.643 9.882 -0.5140 -0.1566 0.0483 20415TIP3 OH226349 5.363 5.714 0.511 0.0936 -0.5128 -0.8800 20415TIP3 H126350 5.312 5.738 0.589 -1.1472 -0.2929 -1.7243 20415TIP3 H226351 5.450 5.695 0.544 -0.7151 -1.6476 0.7433 20416TIP3 OH226352 1.091 1.180 11.014 0.4555 -0.3610 -0.3629 20416TIP3 H126353 1.162 1.157 11.073 0.4851 -1.6866 -0.8962 20416TIP3 H226354 1.073 1.100 10.964 -0.7042 0.2452 -0.9681 20417TIP3 OH226355 9.413 11.607 12.848 -0.1276 0.7130 -0.6780 20417TIP3 H126356 9.440 11.676 12.788 0.5279 -0.2458 -1.5280 20417TIP3 H226357 9.447 11.526 12.808 0.2063 0.0309 0.9133 20418TIP3 OH226358 11.321 0.666 9.932 0.4196 0.0613 0.0605 20418TIP3 H126359 11.375 0.609 9.986 -0.1927 0.5357 1.1946 20418TIP3 H226360 11.361 0.661 9.845 0.8192 -1.5013 0.3050 20419TIP3 OH226361 4.851 8.930 1.165 0.4153 -0.5796 -0.3929 20419TIP3 H126362 4.878 8.846 1.201 -1.6373 -0.4155 1.7895 20419TIP3 H226363 4.807 8.908 1.082 -0.5215 -1.7515 0.3779 20420TIP3 OH226364 11.802 4.076 14.128 -0.3023 -0.2695 -0.0377 20420TIP3 H126365 11.862 4.067 14.202 -0.0699 2.2838 0.1532 20420TIP3 H226366 11.723 4.030 14.156 0.1936 -0.3464 1.3151 20421TIP3 OH226367 0.416 2.903 0.850 0.7979 -0.2630 0.6928 20421TIP3 H126368 0.368 2.893 0.932 1.3393 -1.2521 0.9030 20421TIP3 H226369 0.448 2.816 0.830 3.4698 0.5159 1.1698 20422TIP3 OH226370 2.708 10.031 0.279 -0.5377 0.1114 0.2105 20422TIP3 H126371 2.654 10.093 0.327 -0.8282 -0.3013 0.4229 20422TIP3 H226372 2.769 9.996 0.344 -0.8664 -0.3758 0.2589 20423TIP3 OH226373 11.278 8.828 10.561 -0.0638 0.2685 -0.3184 20423TIP3 H126374 11.236 8.786 10.636 -1.5549 0.2431 -1.1281 20423TIP3 H226375 11.207 8.876 10.517 0.8176 0.4989 -1.5602 20424TIP3 OH226376 9.051 9.263 11.376 -0.4530 0.0105 -0.2871 20424TIP3 H126377 8.996 9.232 11.304 -0.5305 1.9759 -1.1369 20424TIP3 H226378 9.049 9.192 11.440 -1.7958 -1.0680 -1.4631 20425TIP3 OH226379 0.268 1.977 4.870 -0.3311 -0.2129 0.1838 20425TIP3 H126380 0.225 1.925 4.803 -0.7252 1.7705 -1.2162 20425TIP3 H226381 0.206 1.979 4.943 -0.0864 -2.0508 0.4701 20426TIP3 OH226382 0.820 11.701 2.112 0.5173 0.3420 0.3262 20426TIP3 H126383 0.789 11.622 2.069 0.7688 0.8032 -0.7368 20426TIP3 H226384 0.901 11.724 2.066 1.4756 0.1703 1.8648 20427TIP3 OH226385 6.767 5.422 13.563 -0.3715 0.0921 0.0478 20427TIP3 H126386 6.677 5.401 13.587 -1.1681 2.2403 -0.8490 20427TIP3 H226387 6.812 5.433 13.646 -1.4591 1.0040 0.5387 20428TIP3 OH226388 12.158 5.100 3.524 -0.0620 0.0930 0.3954 20428TIP3 H126389 12.197 5.185 3.545 1.3375 -0.5164 0.3777 20428TIP3 H226390 12.197 5.076 3.440 -2.2019 0.4571 -0.7874 20429TIP3 OH226391 4.551 6.361 9.095 0.0642 -0.3386 0.0546 20429TIP3 H126392 4.459 6.352 9.117 -0.6157 0.1916 -2.2920 20429TIP3 H226393 4.597 6.348 9.178 -2.1417 0.3695 1.4710 20430TIP3 OH226394 9.541 11.848 12.748 -0.1573 0.8295 -0.1405 20430TIP3 H126395 9.626 11.856 12.790 -0.0794 -0.8136 0.0729 20430TIP3 H226396 9.560 11.854 12.654 -0.0146 1.9448 -0.0553 20431TIP3 OH226397 6.473 7.693 1.711 -0.6095 0.1751 -0.3562 20431TIP3 H126398 6.550 7.665 1.759 1.4191 2.4494 -2.0696 20431TIP3 H226399 6.432 7.759 1.767 -0.3841 0.1536 -0.1664 20432TIP3 OH226400 7.309 10.543 12.073 0.5887 -0.1300 -0.7986 20432TIP3 H126401 7.292 10.545 12.167 1.1141 0.0376 -0.7011 20432TIP3 H226402 7.257 10.469 12.040 0.5813 -0.3305 -0.3399 20433TIP3 OH226403 10.664 4.222 3.064 -0.0870 -0.5656 0.2029 20433TIP3 H126404 10.654 4.317 3.068 4.9233 0.2665 0.2443 20433TIP3 H226405 10.576 4.188 3.076 -2.4706 4.0264 -1.7048 20434TIP3 OH226406 5.256 5.235 3.947 -0.4759 0.0775 0.5408 20434TIP3 H126407 5.187 5.178 3.912 -0.1509 -0.1445 0.2580 20434TIP3 H226408 5.327 5.175 3.972 -0.4063 0.2989 0.8913 20435TIP3 OH226409 11.487 5.569 3.677 0.1655 -0.5327 -0.0839 20435TIP3 H126410 11.428 5.570 3.602 0.1417 -1.1456 -0.0708 20435TIP3 H226411 11.478 5.657 3.715 -1.7721 -1.0259 0.7192 20436TIP3 OH226412 8.148 0.506 1.088 0.0789 0.1119 0.2769 20436TIP3 H126413 8.182 0.417 1.100 -0.7502 -0.0250 2.0022 20436TIP3 H226414 8.198 0.542 1.015 -0.1324 -2.0454 -1.0076 20437TIP3 OH226415 5.313 10.312 13.256 0.3041 0.5384 -0.2392 20437TIP3 H126416 5.294 10.329 13.164 -0.4180 -0.4908 -0.2891 20437TIP3 H226417 5.246 10.249 13.284 0.5145 0.8295 0.9871 20438TIP3 OH226418 6.408 2.334 8.816 0.4338 -0.0090 0.2962 20438TIP3 H126419 6.480 2.271 8.815 0.4042 -0.0547 0.7342 20438TIP3 H226420 6.437 2.401 8.878 -0.7727 -1.0729 2.1084 20439TIP3 OH226421 6.869 12.017 11.626 -0.5143 -0.0240 -0.0448 20439TIP3 H126422 6.857 12.101 11.583 -2.7050 -0.6783 -0.8363 20439TIP3 H226423 6.914 12.038 11.708 -0.3465 1.8011 -0.5705 20440TIP3 OH226424 0.719 4.672 2.015 0.1071 0.2574 0.0256 20440TIP3 H126425 0.758 4.742 1.963 -1.4486 1.1044 -0.0596 20440TIP3 H226426 0.643 4.712 2.057 0.7224 -0.6671 2.1914 20441TIP3 OH226427 9.759 10.680 8.991 -0.2638 0.0565 0.1327 20441TIP3 H126428 9.729 10.676 8.900 -0.7097 -0.2013 0.2846 20441TIP3 H226429 9.752 10.772 9.015 -1.0573 -0.0178 0.2019 20442TIP3 OH226430 7.893 3.595 4.304 0.0323 0.0023 -0.1257 20442TIP3 H126431 7.974 3.634 4.272 0.1812 -0.7879 -0.7388 20442TIP3 H226432 7.868 3.532 4.236 -0.2321 -0.9323 0.8049 20443TIP3 OH226433 6.864 10.555 12.007 -0.4052 0.3680 -0.2185 20443TIP3 H126434 6.841 10.564 12.100 3.2126 -0.7238 0.9523 20443TIP3 H226435 6.862 10.645 11.973 -1.6793 0.7997 0.8886 20444TIP3 OH226436 10.550 8.556 11.559 0.0803 -0.7358 -0.3894 20444TIP3 H126437 10.468 8.554 11.607 -0.1023 1.3198 -0.5344 20444TIP3 H226438 10.526 8.536 11.468 -1.0218 3.6133 -1.2651 20445TIP3 OH226439 10.734 11.497 11.508 0.1059 0.1398 -0.0629 20445TIP3 H126440 10.764 11.464 11.593 0.0981 0.0102 -0.1094 20445TIP3 H226441 10.741 11.422 11.450 -0.0898 0.1704 -0.1277 20446TIP3 OH226442 4.066 1.659 1.033 -0.1934 0.2191 -0.1771 20446TIP3 H126443 3.993 1.674 1.093 -0.8337 0.4625 -0.9955 20446TIP3 H226444 4.074 1.740 0.984 0.4294 0.0782 -0.3177 20447TIP3 OH226445 10.530 5.503 9.594 0.0206 0.0469 -0.4504 20447TIP3 H126446 10.448 5.534 9.558 -0.1247 -0.9356 -1.0136 20447TIP3 H226447 10.511 5.485 9.686 -0.7494 -1.3270 -0.8531 20448TIP3 OH226448 2.396 1.367 9.824 -0.4526 0.2138 0.0201 20448TIP3 H126449 2.330 1.412 9.878 -0.1229 1.8847 -0.9021 20448TIP3 H226450 2.462 1.337 9.886 -0.8600 0.7185 0.7086 20449TIP3 OH226451 0.618 1.051 1.738 -0.3422 0.0214 0.0002 20449TIP3 H126452 0.551 0.983 1.739 0.2619 -0.5838 0.7425 20449TIP3 H226453 0.685 1.018 1.678 0.1723 -0.2803 0.7159 20450TIP3 OH226454 3.444 0.912 8.727 -0.3118 -0.2374 -0.0469 20450TIP3 H126455 3.388 0.863 8.666 -0.4922 -1.7999 1.3068 20450TIP3 H226456 3.531 0.873 8.717 0.7330 2.3185 -2.2957 20451TIP3 OH226457 5.545 1.724 12.718 0.0571 0.1768 -0.3186 20451TIP3 H126458 5.570 1.635 12.741 -0.8723 -0.1345 -0.4748 20451TIP3 H226459 5.471 1.744 12.776 0.9210 1.2406 0.4515 20452TIP3 OH226460 9.825 1.110 4.283 0.5388 0.1409 0.4054 20452TIP3 H126461 9.779 1.164 4.347 1.1583 -0.2155 1.1662 20452TIP3 H226462 9.845 1.029 4.329 0.8561 -0.1899 -0.2878 20453TIP3 OH226463 10.906 10.101 4.358 0.3125 0.0131 -0.1558 20453TIP3 H126464 10.892 10.194 4.374 0.3746 0.0145 -0.1081 20453TIP3 H226465 10.849 10.081 4.283 -2.0258 -0.5773 1.6471 20454TIP3 OH226466 7.827 1.473 3.912 0.1377 0.4878 0.4860 20454TIP3 H126467 7.870 1.399 3.869 -3.4846 -0.2166 -2.3905 20454TIP3 H226468 7.879 1.549 3.885 0.6130 -0.4510 -1.4057 20455TIP3 OH226469 6.941 1.421 13.037 0.6521 0.1726 0.0824 20455TIP3 H126470 6.962 1.413 13.130 -0.3946 -1.1259 0.2338 20455TIP3 H226471 7.023 1.399 12.993 1.3298 1.3988 0.6803 20456TIP3 OH226472 11.560 9.217 4.318 -0.9362 -0.9158 -0.1099 20456TIP3 H126473 11.648 9.249 4.336 -0.6093 -2.0052 0.3077 20456TIP3 H226474 11.559 9.200 4.224 -1.5461 1.5077 -0.6161 20457TIP3 OH226475 2.159 5.008 11.773 0.1045 0.2109 -0.4402 20457TIP3 H126476 2.124 5.054 11.696 -1.2019 -1.2416 -0.7651 20457TIP3 H226477 2.177 5.078 11.836 0.8305 1.3943 -1.8998 20458TIP3 OH226478 11.646 4.974 9.860 -0.1884 0.2524 0.2663 20458TIP3 H126479 11.605 4.914 9.798 0.0004 0.7652 -0.3601 20458TIP3 H226480 11.671 5.050 9.808 -1.8688 1.5920 1.3225 20459TIP3 OH226481 10.020 10.142 13.003 0.6706 0.1365 -0.2168 20459TIP3 H126482 10.069 10.224 13.006 0.2541 0.3698 2.1004 20459TIP3 H226483 10.086 10.074 13.016 0.6237 0.3655 1.4586 20460TIP3 OH226484 10.457 11.929 3.172 0.0475 -0.6861 -0.5141 20460TIP3 H126485 10.443 11.869 3.099 0.3957 -0.9883 -0.3334 20460TIP3 H226486 10.482 12.011 3.130 -0.4233 -0.6642 -0.7595 20461TIP3 OH226487 0.844 10.686 3.595 0.6876 0.2884 -0.2949 20461TIP3 H126488 0.752 10.706 3.611 1.3235 1.3910 2.7026 20461TIP3 H226489 0.843 10.612 3.534 -2.1215 0.8506 -1.0530 20462TIP3 OH226490 2.319 0.212 9.006 0.2583 0.4483 -0.0254 20462TIP3 H126491 2.227 0.185 9.006 -0.5077 2.8076 -1.2095 20462TIP3 H226492 2.365 0.139 8.966 -1.2366 -0.4052 -0.2825 20463TIP3 OH226493 6.116 0.090 3.843 -0.3080 -0.3732 -0.1697 20463TIP3 H126494 6.082 0.006 3.812 1.3662 -0.5868 -1.5651 20463TIP3 H226495 6.162 0.068 3.925 0.0475 -0.8119 -0.4800 20464TIP3 OH226496 4.912 8.158 1.168 0.1280 0.3297 -0.0154 20464TIP3 H126497 4.824 8.188 1.188 0.0397 -0.5793 1.1129 20464TIP3 H226498 4.964 8.184 1.244 0.6538 0.1818 -0.3194 20465TIP3 OH226499 11.889 0.171 4.105 0.8080 0.0710 -0.0583 20465TIP3 H126500 11.967 0.116 4.099 0.2682 -0.5843 -1.3375 20465TIP3 H226501 11.824 0.116 4.148 0.8003 0.3643 0.3238 20466TIP3 OH226502 5.738 3.589 13.017 -0.7654 -0.3949 -0.3916 20466TIP3 H126503 5.813 3.537 12.985 -1.1596 -0.7026 -0.8299 20466TIP3 H226504 5.750 3.675 12.976 -1.0383 -0.6613 -1.0509 20467TIP3 OH226505 3.015 2.209 13.319 0.5330 0.0459 -0.3966 20467TIP3 H126506 2.945 2.251 13.370 1.0509 2.1750 -1.3613 20467TIP3 H226507 2.974 2.188 13.235 0.8712 0.6462 -0.7096 20468TIP3 OH226508 7.211 1.164 0.298 -0.0225 -1.0634 0.7333 20468TIP3 H126509 7.300 1.145 0.329 0.2722 -1.0793 -0.0891 20468TIP3 H226510 7.184 1.083 0.254 0.9918 0.0587 -2.2387 20469TIP3 OH226511 4.667 5.952 10.306 0.5686 -0.6164 0.4962 20469TIP3 H126512 4.610 5.890 10.351 -0.0430 -1.2527 -1.0696 20469TIP3 H226513 4.745 5.901 10.285 0.6409 -0.4680 0.4081 20470TIP3 OH226514 9.988 6.069 13.356 0.3399 0.0077 0.5169 20470TIP3 H126515 9.931 6.111 13.420 -0.3187 1.8707 -1.1746 20470TIP3 H226516 10.020 6.142 13.301 -1.5365 -1.6395 -3.1390 20471TIP3 OH226517 4.463 4.903 10.735 0.8246 0.7052 -0.1551 20471TIP3 H126518 4.556 4.896 10.716 1.0968 1.9118 0.6443 20471TIP3 H226519 4.457 4.965 10.808 -0.4167 -1.2030 1.4886 20472TIP3 OH226520 2.538 1.851 10.641 0.1360 -0.2992 -0.4156 20472TIP3 H126521 2.566 1.868 10.731 1.2152 1.8480 -1.0879 20472TIP3 H226522 2.444 1.869 10.641 0.6608 3.0267 -0.3480 20473TIP3 OH226523 4.611 10.460 11.784 -0.0154 -0.0437 -0.3668 20473TIP3 H126524 4.561 10.515 11.723 -0.4386 -0.1488 -0.1224 20473TIP3 H226525 4.561 10.379 11.789 0.1838 -0.1506 -0.1185 20474TIP3 OH226526 8.362 4.678 11.086 0.5847 0.9978 -0.6139 20474TIP3 H126527 8.292 4.741 11.099 -1.0058 -0.4278 -1.8091 20474TIP3 H226528 8.345 4.609 11.151 1.4215 1.0615 -0.3112 20475TIP3 OH226529 4.092 8.699 3.562 -0.1577 -0.3686 0.0456 20475TIP3 H126530 4.167 8.659 3.606 -0.2231 0.6485 1.1438 20475TIP3 H226531 4.079 8.646 3.483 2.6865 0.3206 -1.0268 20476TIP3 OH226532 4.486 4.316 4.482 -0.2946 0.4449 -0.4442 20476TIP3 H126533 4.582 4.310 4.485 -0.3274 -2.2080 -1.7967 20476TIP3 H226534 4.456 4.260 4.554 -0.8192 0.3359 -0.7432 20477TIP3 OH226535 4.502 10.526 3.171 0.2446 -0.2689 0.0722 20477TIP3 H126536 4.465 10.600 3.122 0.3782 0.2069 0.6871 20477TIP3 H226537 4.426 10.478 3.204 0.1574 -0.4443 -0.3714 20478TIP3 OH226538 0.618 7.004 9.729 -0.3979 -0.2821 -0.7227 20478TIP3 H126539 0.571 7.074 9.684 0.4835 -0.2265 -1.5953 20478TIP3 H226540 0.588 6.924 9.686 -0.8690 -0.3780 -0.2136 20479TIP3 OH226541 9.447 5.984 13.719 0.1078 0.5912 0.1704 20479TIP3 H126542 9.365 6.024 13.689 0.6086 1.6083 0.1235 20479TIP3 H226543 9.515 6.035 13.676 0.7697 -1.1736 -0.9501 20480TIP3 OH226544 9.774 12.102 14.107 0.2093 -0.0743 0.0143 20480TIP3 H126545 9.727 12.141 14.181 0.4772 -0.5867 0.4609 20480TIP3 H226546 9.829 12.173 14.074 0.4133 0.0383 0.5780 20481TIP3 OH226547 1.800 9.588 0.681 -0.4838 0.0793 0.1647 20481TIP3 H126548 1.745 9.662 0.656 0.4856 0.0023 -2.5604 20481TIP3 H226549 1.791 9.527 0.608 -0.0175 -1.8219 1.6154 20482TIP3 OH226550 10.349 10.529 4.383 0.5851 0.1865 0.2237 20482TIP3 H126551 10.298 10.610 4.386 1.6945 0.8910 0.4220 20482TIP3 H226552 10.292 10.463 4.424 0.3111 1.2378 1.6240 20483TIP3 OH226553 3.593 3.056 3.683 0.2266 -0.5247 0.2885 20483TIP3 H126554 3.564 3.049 3.592 1.1016 0.5193 -0.0824 20483TIP3 H226555 3.514 3.040 3.734 -0.2763 -1.1274 -0.6459 20484TIP3 OH226556 5.090 9.211 10.722 -0.4135 0.4809 0.5016 20484TIP3 H126557 5.140 9.132 10.742 -1.1148 -0.3316 -0.7776 20484TIP3 H226558 5.104 9.269 10.797 -0.2840 -1.0513 1.7089 20485TIP3 OH226559 2.492 12.119 4.445 0.2226 -0.2191 0.1600 20485TIP3 H126560 2.408 12.160 4.469 0.6455 1.0189 -0.4438 20485TIP3 H226561 2.473 12.025 4.447 -1.8125 0.0423 -2.1185 20486TIP3 OH226562 8.702 2.569 1.240 0.6274 0.6028 -0.3544 20486TIP3 H126563 8.697 2.569 1.145 3.2215 -3.3269 -0.7091 20486TIP3 H226564 8.614 2.544 1.269 -0.4290 2.6919 -1.5718 20487TIP3 OH226565 6.984 1.441 0.701 0.0203 -0.2426 -0.2142 20487TIP3 H126566 6.940 1.519 0.735 -2.2276 -0.7235 -1.7787 20487TIP3 H226567 6.944 1.368 0.748 1.7124 -0.5575 0.8325 20488TIP3 OH226568 11.777 2.801 0.931 -0.2210 -0.0809 -0.2431 20488TIP3 H126569 11.819 2.866 0.874 -0.3428 0.0017 -0.2402 20488TIP3 H226570 11.829 2.804 1.012 0.4860 -0.8323 -0.6659 20489TIP3 OH226571 6.490 11.613 3.767 -0.5129 -0.3223 0.4910 20489TIP3 H126572 6.569 11.607 3.821 -0.6980 0.8306 0.9000 20489TIP3 H226573 6.452 11.698 3.788 0.2295 0.8787 -2.5336 20490TIP3 OH226574 0.381 8.787 12.295 -0.4890 -0.3346 0.5548 20490TIP3 H126575 0.374 8.691 12.300 -3.4158 -0.1773 4.8580 20490TIP3 H226576 0.453 8.809 12.355 0.2135 0.2427 -0.4615 20491TIP3 OH226577 12.193 4.449 4.110 0.0976 -0.4443 0.1296 20491TIP3 H126578 12.130 4.390 4.070 -0.5973 0.1648 0.2960 20491TIP3 H226579 12.212 4.514 4.042 -0.2387 -0.0438 0.4118 20492TIP3 OH226580 11.112 10.566 3.435 -0.1290 -0.6033 0.1615 20492TIP3 H126581 11.123 10.661 3.425 0.3843 -0.7154 -0.4193 20492TIP3 H226582 11.101 10.553 3.529 -0.6656 0.0766 0.1968 20493TIP3 OH226583 6.626 8.666 10.527 0.1903 0.0246 0.0517 20493TIP3 H126584 6.578 8.631 10.452 -0.9330 0.6065 0.4750 20493TIP3 H226585 6.699 8.606 10.540 -1.3100 -1.8158 0.3543 20494TIP3 OH226586 0.955 8.839 2.397 -0.5549 0.0914 0.0547 20494TIP3 H126587 1.043 8.859 2.430 -1.1201 0.5755 1.3387 20494TIP3 H226588 0.912 8.793 2.469 -0.6756 -2.1290 -1.3352 20495TIP3 OH226589 1.451 2.682 10.497 -0.3144 0.1731 -0.1658 20495TIP3 H126590 1.487 2.694 10.410 -1.4633 1.7125 -0.4691 20495TIP3 H226591 1.527 2.682 10.555 0.6356 -2.5188 -1.2264 20496TIP3 OH226592 5.041 7.728 1.820 -0.3037 -0.4028 -0.1779 20496TIP3 H126593 5.130 7.731 1.784 -0.0922 2.1580 0.3074 20496TIP3 H226594 5.007 7.816 1.804 -1.7042 -0.4387 2.1841 20497TIP3 OH226595 1.746 11.114 1.432 -0.1438 0.0279 0.8416 20497TIP3 H126596 1.727 11.032 1.387 -0.4027 0.5155 0.0397 20497TIP3 H226597 1.837 11.133 1.409 -0.5242 0.6915 -0.1638 20498TIP3 OH226598 9.015 11.446 11.398 -0.0770 -0.1201 0.5759 20498TIP3 H126599 8.946 11.380 11.396 -1.8067 1.6095 -1.2758 20498TIP3 H226600 8.998 11.497 11.477 -0.1733 -0.4606 0.7730 20499TIP3 OH226601 3.914 9.273 13.559 -0.5226 0.2712 0.0393 20499TIP3 H126602 3.884 9.207 13.622 -0.1284 -0.6409 -0.7046 20499TIP3 H226603 4.005 9.288 13.584 -0.4668 0.1617 -0.0979 20500TIP3 OH226604 8.255 11.760 2.829 0.1676 -0.3474 0.7663 20500TIP3 H126605 8.250 11.721 2.742 -0.7094 1.1906 0.0925 20500TIP3 H226606 8.348 11.761 2.850 0.3240 -1.4170 0.1787 20501TIP3 OH226607 11.279 2.544 3.019 0.1194 0.1166 -0.0551 20501TIP3 H126608 11.253 2.520 3.108 0.1081 -0.7008 -0.2719 20501TIP3 H226609 11.286 2.460 2.973 -0.2878 0.5593 -0.9381 20502TIP3 OH226610 8.514 9.627 2.168 0.3498 0.2907 0.0416 20502TIP3 H126611 8.464 9.668 2.238 -0.0114 2.8223 -1.5996 20502TIP3 H226612 8.457 9.631 2.092 2.1111 1.0391 -1.2993 20503TIP3 OH226613 12.181 8.022 1.474 0.0282 -0.8455 0.3034 20503TIP3 H126614 12.161 7.946 1.420 -1.3640 0.2518 -0.8113 20503TIP3 H226615 12.103 8.034 1.529 -0.6563 0.9300 -0.9737 20504TIP3 OH226616 6.642 2.482 0.691 0.3227 -0.4938 0.2768 20504TIP3 H126617 6.577 2.435 0.639 -0.2789 -0.7693 1.2513 20504TIP3 H226618 6.664 2.559 0.638 -0.3804 -0.6897 -0.3209 20505TIP3 OH226619 10.386 4.096 1.666 0.7567 -0.5883 -0.0608 20505TIP3 H126620 10.451 4.123 1.731 0.3679 0.6464 -0.1555 20505TIP3 H226621 10.328 4.172 1.656 0.6431 -0.8361 -1.6502 20506TIP3 OH226622 6.242 7.192 10.548 0.2967 0.5391 -0.7314 20506TIP3 H126623 6.287 7.117 10.507 -1.3014 -1.1984 0.5443 20506TIP3 H226624 6.160 7.156 10.581 -0.8370 3.0313 -0.6202 20507TIP3 OH226625 6.849 9.729 12.291 -0.0621 0.2391 0.2808 20507TIP3 H126626 6.779 9.738 12.356 0.2413 1.3491 0.4736 20507TIP3 H226627 6.812 9.765 12.210 -0.7410 -1.9040 -0.4425 20508TIP3 OH226628 6.172 2.137 0.956 -0.1655 0.5244 -0.0455 20508TIP3 H126629 6.118 2.216 0.953 0.4609 1.0833 1.9951 20508TIP3 H226630 6.204 2.126 0.867 1.4031 3.7615 0.0030 20509TIP3 OH226631 0.910 7.115 9.709 -0.0476 0.5443 0.3139 20509TIP3 H126632 0.851 7.040 9.710 -0.0988 0.5892 1.0962 20509TIP3 H226633 0.983 7.087 9.655 0.8838 -0.8213 2.1583 20510TIP3 OH226634 8.960 1.755 0.788 0.0262 0.2052 0.2658 20510TIP3 H126635 8.881 1.719 0.828 -0.5484 -0.1439 -1.1199 20510TIP3 H226636 9.031 1.696 0.816 -0.3064 0.1113 0.9312 20511TIP3 OH226637 3.162 8.572 10.263 0.5658 -0.4843 0.0461 20511TIP3 H126638 3.089 8.513 10.248 -0.3431 0.4331 0.7634 20511TIP3 H226639 3.174 8.618 10.180 -0.5952 0.3592 0.3326 20512TIP3 OH226640 2.249 10.188 3.558 -0.5359 0.1499 -0.2458 20512TIP3 H126641 2.257 10.260 3.620 -0.8609 0.5796 -0.6966 20512TIP3 H226642 2.338 10.154 3.549 -0.3647 0.5599 -0.1065 20513TIP3 OH226643 1.372 0.037 12.771 -0.4313 0.3390 -0.1360 20513TIP3 H126644 1.284 0.009 12.796 -1.8749 2.8334 -2.0208 20513TIP3 H226645 1.403 0.088 12.845 0.2570 -1.9824 1.2832 20514TIP3 OH226646 1.941 0.379 9.691 0.0249 0.2933 0.1380 20514TIP3 H126647 2.007 0.384 9.622 -0.0599 0.7022 0.0864 20514TIP3 H226648 1.857 0.381 9.645 -0.0307 -0.9731 0.1528 20515TIP3 OH226649 1.507 7.213 13.348 0.2826 -0.4773 0.3669 20515TIP3 H126650 1.590 7.243 13.383 -0.4758 0.9530 1.0286 20515TIP3 H226651 1.446 7.284 13.367 -0.6477 -0.5556 -1.9646 20516TIP3 OH226652 5.358 8.250 10.608 0.1402 0.0033 -0.4168 20516TIP3 H126653 5.317 8.336 10.594 -2.1318 -1.1083 -0.9718 20516TIP3 H226654 5.380 8.250 10.701 0.0537 1.1269 -0.3741 20517TIP3 OH226655 3.824 4.948 10.866 -0.1724 -0.0473 -0.2704 20517TIP3 H126656 3.824 5.037 10.900 -1.1587 -0.5840 1.2033 20517TIP3 H226657 3.769 4.952 10.788 -1.6864 0.3042 0.7754 20518TIP3 OH226658 10.432 3.383 0.064 0.1574 0.0627 -0.0433 20518TIP3 H126659 10.430 3.308 0.005 0.8446 0.2496 -0.3114 20518TIP3 H226660 10.516 3.375 0.110 0.7490 1.2734 -0.8791 20519TIP3 OH226661 2.131 11.606 1.424 -0.6319 0.1855 0.1011 20519TIP3 H126662 2.049 11.650 1.448 -0.7417 1.2596 -2.0087 20519TIP3 H226663 2.109 11.558 1.344 0.0958 -1.8960 1.0967 20520TIP3 OH226664 4.683 1.300 3.963 -0.0315 -0.2353 -0.3926 20520TIP3 H126665 4.724 1.309 3.876 -1.0573 -0.6914 -0.9399 20520TIP3 H226666 4.634 1.381 3.974 0.9578 0.2960 0.2496 20521TIP3 OH226667 4.904 5.743 2.538 -0.1810 -0.5126 0.6515 20521TIP3 H126668 4.829 5.685 2.522 0.2516 -0.8465 -0.1998 20521TIP3 H226669 4.968 5.719 2.471 -0.5435 1.9457 -0.7199 20522TIP3 OH226670 7.086 0.250 8.907 -0.5907 -0.2906 -0.2311 20522TIP3 H126671 7.170 0.222 8.871 -0.8429 -0.6216 -0.5747 20522TIP3 H226672 7.077 0.202 8.989 -0.4153 -0.2033 -0.1600 20523TIP3 OH226673 1.229 4.555 13.386 0.5553 -0.0051 -0.2471 20523TIP3 H126674 1.199 4.467 13.409 -0.4370 0.5508 0.6845 20523TIP3 H226675 1.181 4.577 13.306 0.8700 -0.3291 -0.5317 20524TIP3 OH226676 1.952 12.207 9.908 -0.0399 -0.1814 0.5310 20524TIP3 H126677 1.964 12.200 9.814 1.3400 1.0927 0.5690 20524TIP3 H226678 2.041 12.204 9.944 -0.6257 -2.7181 2.0114 20525TIP3 OH226679 3.333 5.052 14.121 0.1040 0.0735 0.6181 20525TIP3 H126680 3.424 5.025 14.105 0.5183 1.8394 -0.1832 20525TIP3 H226681 3.286 5.027 14.042 -0.1680 -0.9401 1.0769 20526TIP3 OH226682 2.120 0.397 11.271 -0.2387 -0.2488 0.0078 20526TIP3 H126683 2.076 0.344 11.338 -0.4395 0.2739 0.2975 20526TIP3 H226684 2.090 0.487 11.288 0.0650 -0.0464 -0.4999 20527TIP3 OH226685 0.301 5.910 0.226 0.2468 -0.3280 0.3027 20527TIP3 H126686 0.394 5.889 0.237 0.3373 -1.2360 -1.7994 20527TIP3 H226687 0.275 5.863 0.147 -1.5694 1.3037 -0.1325 20528TIP3 OH226688 8.230 8.711 11.402 0.4558 0.0966 0.1882 20528TIP3 H126689 8.303 8.648 11.406 -0.6153 -1.1728 0.4858 20528TIP3 H226690 8.192 8.708 11.490 0.3744 1.1678 0.1949 20529TIP3 OH226691 6.133 9.285 11.137 -0.0223 0.5546 -0.0514 20529TIP3 H126692 6.171 9.281 11.225 -0.3820 1.3162 0.1455 20529TIP3 H226693 6.046 9.247 11.146 -0.4777 1.6151 0.1670 20530TIP3 OH226694 10.430 0.681 2.645 0.4741 -0.1711 -0.6337 20530TIP3 H126695 10.461 0.672 2.735 -0.9015 1.0827 -0.0113 20530TIP3 H226696 10.501 0.725 2.599 0.2510 1.3291 0.4170 20531TIP3 OH226697 2.974 9.422 13.784 -0.2637 0.3876 -0.1014 20531TIP3 H126698 2.963 9.421 13.689 0.1739 -1.1445 -0.1533 20531TIP3 H226699 2.885 9.426 13.819 -0.4861 -0.2815 -0.5776 20532TIP3 OH226700 1.408 5.358 9.784 -0.1654 -0.1977 -0.4578 20532TIP3 H126701 1.325 5.313 9.800 -0.7253 1.0983 0.4889 20532TIP3 H226702 1.450 5.362 9.870 -0.2603 1.2870 -0.4561 20533TIP3 OH226703 1.132 5.755 9.975 -0.6320 -0.2641 -0.2737 20533TIP3 H126704 1.142 5.741 9.881 -1.5929 -0.2128 -0.3913 20533TIP3 H226705 1.071 5.829 9.982 -0.8563 -0.5003 0.3884 20534TIP3 OH226706 9.193 1.861 3.545 -0.4073 -0.2070 -0.1009 20534TIP3 H126707 9.288 1.870 3.532 -0.4298 -0.3186 -0.3439 20534TIP3 H226708 9.155 1.934 3.496 -0.3900 0.4990 0.8942 20535TIP3 OH226709 11.929 11.503 9.463 -0.2711 -0.5729 -0.1677 20535TIP3 H126710 11.866 11.550 9.408 1.5062 0.5478 -1.3814 20535TIP3 H226711 12.004 11.563 9.469 1.7749 -2.8742 -1.0560 20536TIP3 OH226712 4.567 4.235 0.664 -0.3376 0.3196 0.1672 20536TIP3 H126713 4.524 4.308 0.621 -1.1887 -0.1476 0.2158 20536TIP3 H226714 4.530 4.233 0.752 -1.4005 -1.0445 -0.2836 20537TIP3 OH226715 2.191 6.800 12.104 0.0488 -0.1088 0.1480 20537TIP3 H126716 2.241 6.881 12.106 -1.0984 0.6315 -0.2674 20537TIP3 H226717 2.111 6.822 12.057 -1.4810 -0.7950 2.2585 20538TIP3 OH226718 11.165 1.173 1.428 0.5138 -0.0560 -0.4049 20538TIP3 H126719 11.153 1.079 1.420 2.2030 -0.7695 3.3123 20538TIP3 H226720 11.205 1.200 1.345 2.3896 -3.0930 -0.6160 20539TIP3 OH226721 4.329 9.922 13.118 -0.3070 0.6128 -0.1720 20539TIP3 H126722 4.326 10.015 13.093 0.3274 0.6460 -0.1297 20539TIP3 H226723 4.396 9.884 13.062 1.2027 0.6980 1.4811 20540TIP3 OH226724 12.029 7.209 11.595 0.9788 -0.4315 0.1797 20540TIP3 H126725 12.015 7.165 11.511 0.3319 0.7649 -0.3616 20540TIP3 H226726 12.020 7.303 11.575 -1.7893 -0.1929 2.0267 20541TIP3 OH226727 9.453 1.004 1.266 -0.3672 0.2055 -0.2132 20541TIP3 H126728 9.361 1.022 1.251 0.1504 2.1113 -1.3739 20541TIP3 H226729 9.455 0.957 1.349 -2.3552 0.2828 -0.0823 20542TIP3 OH226730 10.383 11.389 2.913 0.3818 0.2094 -0.5724 20542TIP3 H126731 10.376 11.309 2.861 0.4071 0.8539 -1.5750 20542TIP3 H226732 10.303 11.391 2.966 -0.9263 0.8715 -2.4897 20543TIP3 OH226733 11.738 2.957 5.210 -1.0988 -0.2046 -0.1628 20543TIP3 H126734 11.666 2.940 5.270 -2.0187 1.7945 -0.6193 20543TIP3 H226735 11.769 3.045 5.233 0.2511 -0.4518 -0.9113 20544TIP3 OH226736 9.344 12.035 0.461 0.3299 -0.0006 -0.9176 20544TIP3 H126737 9.406 12.108 0.465 0.5115 -0.0017 -2.7793 20544TIP3 H226738 9.269 12.070 0.412 0.1114 -0.8409 -1.1987 20545TIP3 OH226739 6.914 11.380 4.262 0.5588 0.4095 -0.3074 20545TIP3 H126740 6.893 11.386 4.168 -1.1227 0.9854 0.0707 20545TIP3 H226741 7.003 11.414 4.269 -0.0690 2.5021 -1.4425 20546TIP3 OH226742 3.621 9.599 10.624 0.2562 0.1759 0.1394 20546TIP3 H126743 3.677 9.664 10.582 -0.5384 0.4410 -0.5494 20546TIP3 H226744 3.601 9.636 10.710 -0.4066 0.9885 -0.3487 20547TIP3 OH226745 1.838 4.400 3.854 0.1369 -0.5577 -0.5198 20547TIP3 H126746 1.802 4.316 3.883 -1.9897 -0.0838 -1.5826 20547TIP3 H226747 1.809 4.463 3.920 -0.6608 -0.2377 -1.1603 20548TIP3 OH226748 8.005 7.014 11.909 0.0394 -0.3859 0.0268 20548TIP3 H126749 8.092 6.984 11.935 0.5412 1.8746 1.2581 20548TIP3 H226750 8.018 7.107 11.888 -2.0685 0.0004 0.2646 20549TIP3 OH226751 5.485 5.294 12.243 -0.4658 -0.5285 0.2614 20549TIP3 H126752 5.440 5.240 12.308 0.5929 -0.9710 0.6477 20549TIP3 H226753 5.523 5.231 12.181 -2.8547 -0.0892 -1.8034 20550TIP3 OH226754 0.623 5.233 0.861 0.2062 -0.2128 -0.3331 20550TIP3 H126755 0.634 5.248 0.955 -0.5408 -0.7314 -0.1568 20550TIP3 H226756 0.693 5.171 0.839 0.7586 0.3714 -0.2473 20551TIP3 OH226757 5.181 5.126 2.452 -0.3361 -0.5656 0.0614 20551TIP3 H126758 5.151 5.108 2.540 0.9601 -1.1581 0.4093 20551TIP3 H226759 5.249 5.193 2.463 -1.4836 0.8041 -0.7055 20552TIP3 OH226760 9.561 6.098 0.111 0.0112 -0.2924 0.3256 20552TIP3 H126761 9.480 6.098 0.162 -0.8877 -0.1313 -1.0519 20552TIP3 H226762 9.595 6.187 0.119 0.3351 -0.4947 1.3128 20553TIP3 OH226763 4.898 8.958 13.261 -0.2058 -0.5027 0.1380 20553TIP3 H126764 4.868 9.046 13.238 -0.8524 -0.5463 0.8042 20553TIP3 H226765 4.991 8.970 13.282 -0.5229 0.1970 1.1843 20554TIP3 OH226766 10.454 7.488 0.724 -0.0121 0.5796 0.2076 20554TIP3 H126767 10.390 7.505 0.655 -0.5439 1.4692 0.8858 20554TIP3 H226768 10.505 7.414 0.693 -1.9364 -0.7345 0.0209 20555TIP3 OH226769 4.371 4.780 13.628 0.1914 -0.8690 -0.6960 20555TIP3 H126770 4.342 4.834 13.554 -0.5966 -1.1563 -0.6054 20555TIP3 H226771 4.312 4.704 13.627 -1.3173 0.1602 1.5280 20556TIP3 OH226772 7.708 1.346 4.152 -0.2816 0.2296 0.5105 20556TIP3 H126773 7.616 1.318 4.144 -0.1042 -0.3660 0.5118 20556TIP3 H226774 7.726 1.390 4.069 -0.2330 -0.6699 0.0281 20557TIP3 OH226775 0.103 2.499 2.024 -0.0646 -0.4800 -0.1157 20557TIP3 H126776 0.086 2.441 2.098 0.2209 -1.9260 -1.1490 20557TIP3 H226777 0.062 2.456 1.949 0.0057 0.7454 -0.8963 20558TIP3 OH226778 4.205 9.496 4.362 -0.1505 -0.4931 -0.0854 20558TIP3 H126779 4.208 9.456 4.449 -1.3158 0.9281 0.6493 20558TIP3 H226780 4.191 9.589 4.379 -0.2282 -0.1637 -1.7978 20559TIP3 OH226781 6.121 10.036 13.803 -0.3818 -0.2707 0.4373 20559TIP3 H126782 6.104 10.118 13.848 -1.8362 -0.7046 0.7359 20559TIP3 H226783 6.096 10.052 13.712 -1.0748 -0.4919 0.5828 20560TIP3 OH226784 6.558 9.742 13.948 -0.0103 0.1151 -0.1002 20560TIP3 H126785 6.481 9.797 13.961 -0.1116 0.7161 -2.6794 20560TIP3 H226786 6.611 9.789 13.883 0.6225 -2.1064 -1.3025 20561TIP3 OH226787 0.042 1.320 4.857 0.0659 -0.3324 0.4541 20561TIP3 H126788 0.054 1.227 4.835 -1.6424 -0.6422 0.7098 20561TIP3 H226789 12.247 1.319 4.934 0.5885 0.9234 0.8772 20562TIP3 OH226790 2.809 1.712 1.780 -0.3281 0.1603 -0.1387 20562TIP3 H126791 2.744 1.644 1.799 0.7065 -1.1992 -1.2517 20562TIP3 H226792 2.771 1.792 1.816 -3.1916 -0.3272 -1.7427 20563TIP3 OH226793 1.222 8.334 3.533 -0.1499 -0.2998 -0.5868 20563TIP3 H126794 1.227 8.373 3.446 1.3339 -1.0638 -0.8886 20563TIP3 H226795 1.274 8.392 3.589 -1.8356 0.6787 0.0204 20564TIP3 OH226796 3.588 9.083 0.989 -0.3819 0.2330 -0.6850 20564TIP3 H126797 3.624 9.162 0.948 3.4776 -0.4716 0.8758 20564TIP3 H226798 3.527 9.115 1.055 -2.0054 1.6118 -2.7338 20565TIP3 OH226799 11.031 7.639 8.969 0.1538 -0.4365 0.0492 20565TIP3 H126800 11.046 7.666 8.879 2.4603 -1.4931 0.0479 20565TIP3 H226801 11.056 7.716 9.021 -0.2060 -0.1651 -0.1762 20566TIP3 OH226802 10.186 7.279 12.240 0.0627 -0.1445 0.1066 20566TIP3 H126803 10.116 7.343 12.248 -0.2898 -0.5429 0.2440 20566TIP3 H226804 10.147 7.196 12.269 0.5027 -0.4270 -0.0877 20567TIP3 OH226805 1.723 3.396 2.492 -0.3439 -0.3507 -0.1067 20567TIP3 H126806 1.714 3.378 2.586 0.7186 -0.4048 -0.0069 20567TIP3 H226807 1.817 3.402 2.478 -0.5298 1.5670 -0.8104 20568TIP3 OH226808 10.909 3.145 9.426 0.0827 0.2897 -0.8044 20568TIP3 H126809 10.993 3.187 9.443 0.7430 -0.6396 -1.6206 20568TIP3 H226810 10.903 3.141 9.331 -0.4448 -0.4927 -0.7524 20569TIP3 OH226811 0.342 6.679 13.561 -0.2908 0.0431 -0.1421 20569TIP3 H126812 0.287 6.697 13.638 -0.5864 1.9356 -0.7367 20569TIP3 H226813 0.279 6.658 13.491 -0.2208 1.1117 -0.5452 20570TIP3 OH226814 7.144 4.352 13.998 0.1131 -0.1312 -0.2190 20570TIP3 H126815 7.075 4.418 13.991 2.8470 2.8119 -2.2652 20570TIP3 H226816 7.148 4.313 13.911 -0.2230 -1.7306 0.4568 20571TIP3 OH226817 10.928 3.326 1.518 0.0825 -0.1005 0.0001 20571TIP3 H126818 10.888 3.406 1.552 -1.3551 -1.0370 0.6172 20571TIP3 H226819 10.968 3.353 1.435 0.3361 1.4086 0.5730 20572TIP3 OH226820 2.452 0.362 0.656 -0.2753 0.2799 0.1790 20572TIP3 H126821 2.504 0.375 0.577 -0.5803 -0.3999 -0.1408 20572TIP3 H226822 2.481 0.432 0.716 -0.0263 0.7796 -0.5145 20573TIP3 OH226823 3.421 6.882 13.883 0.1914 0.0665 -0.3468 20573TIP3 H126824 3.447 6.881 13.790 -2.1904 0.1606 -1.0817 20573TIP3 H226825 3.327 6.899 13.881 -0.5873 -3.1155 1.9290 20574TIP3 OH226826 0.532 1.393 12.686 0.3646 -0.2503 -0.0830 20574TIP3 H126827 0.441 1.418 12.674 -0.0023 -1.3645 0.1871 20574TIP3 H226828 0.556 1.427 12.773 0.2041 0.0342 -0.1514 20575TIP3 OH226829 9.912 10.133 13.266 -0.5262 0.1189 0.5338 20575TIP3 H126830 9.940 10.043 13.283 1.6138 0.9656 1.8822 20575TIP3 H226831 9.916 10.142 13.171 -2.2489 -1.5888 0.2264 20576TIP3 OH226832 9.870 2.034 11.678 -0.1863 -0.0488 0.5056 20576TIP3 H126833 9.918 2.027 11.760 0.6188 0.4027 0.0905 20576TIP3 H226834 9.837 1.946 11.662 2.2723 -0.9395 -0.2129 20577TIP3 OH226835 5.165 7.742 13.382 -0.8455 0.3172 0.0006 20577TIP3 H126836 5.241 7.780 13.426 1.6441 -1.7282 -2.1942 20577TIP3 H226837 5.153 7.657 13.424 1.3951 -1.5461 -2.7371 20578TIP3 OH226838 0.446 6.646 9.035 0.4815 -0.2751 0.9561 20578TIP3 H126839 0.377 6.598 9.081 0.4704 -0.4118 0.7963 20578TIP3 H226840 0.467 6.719 9.094 -0.4618 0.3157 0.5790 20579TIP3 OH226841 11.469 9.910 0.297 -0.1457 0.0986 -0.2265 20579TIP3 H126842 11.390 9.871 0.334 -0.7860 1.4928 -0.0564 20579TIP3 H226843 11.444 9.933 0.207 0.2120 0.0962 -0.3253 20580TIP3 OH226844 9.063 9.906 5.157 0.9974 -0.6319 -0.5319 20580TIP3 H126845 8.991 9.866 5.109 1.2240 -0.2208 -1.2322 20580TIP3 H226846 9.020 9.968 5.217 0.7496 -0.5603 -0.7797 20581TIP3 OH226847 3.279 7.422 9.641 0.4790 0.3895 -0.3060 20581TIP3 H126848 3.241 7.430 9.553 -0.1209 0.6479 -0.0263 20581TIP3 H226849 3.256 7.505 9.684 -0.1347 -0.1651 0.4471 20582TIP3 OH226850 0.543 0.545 11.522 -0.1459 0.0523 -0.0305 20582TIP3 H126851 0.631 0.574 11.497 -0.8023 0.8438 -1.5410 20582TIP3 H226852 0.517 0.486 11.452 -0.1947 -1.5341 1.2671 20583TIP3 OH226853 5.818 7.581 11.541 -0.3119 -0.1190 0.9302 20583TIP3 H126854 5.862 7.641 11.601 0.4685 0.7197 -0.4134 20583TIP3 H226855 5.835 7.494 11.577 1.0847 0.2976 1.3469 20584TIP3 OH226856 2.939 3.614 4.306 0.2939 0.5616 0.2256 20584TIP3 H126857 2.849 3.593 4.328 -0.5177 1.6094 -1.8017 20584TIP3 H226858 2.991 3.577 4.378 -1.7466 0.2517 1.6255 20585TIP3 OH226859 1.176 10.407 8.818 -0.9608 0.1738 -0.2804 20585TIP3 H126860 1.183 10.312 8.814 -0.2275 0.1522 0.9782 20585TIP3 H226861 1.093 10.427 8.774 -0.3839 -0.8956 -1.9371 20586TIP3 OH226862 0.955 11.268 12.864 0.2789 0.4552 -0.7810 20586TIP3 H126863 1.013 11.310 12.801 3.7144 -0.8788 1.2300 20586TIP3 H226864 0.957 11.175 12.842 0.3978 0.1563 0.3946 20587TIP3 OH226865 0.393 11.249 2.556 -0.0477 -0.4802 -0.4202 20587TIP3 H126866 0.326 11.287 2.613 0.6217 2.4212 -1.4425 20587TIP3 H226867 0.459 11.215 2.616 -0.1917 0.9341 0.5687 20588TIP3 OH226868 10.678 8.206 10.456 0.2606 -0.3479 0.4497 20588TIP3 H126869 10.728 8.287 10.442 0.1270 -0.0794 1.4609 20588TIP3 H226870 10.590 8.235 10.480 0.1983 -0.8003 0.7819 20589TIP3 OH226871 6.109 11.750 12.951 0.0931 0.5734 0.1255 20589TIP3 H126872 6.114 11.780 13.042 -0.5170 0.9864 0.0273 20589TIP3 H226873 6.165 11.673 12.948 -2.9285 -1.8993 1.8474 20590TIP3 OH226874 7.532 9.089 4.642 0.0595 -0.0655 -0.2442 20590TIP3 H126875 7.571 9.121 4.723 0.2257 1.2112 -0.8043 20590TIP3 H226876 7.581 9.009 4.621 -0.2663 -0.6453 1.1124 20591TIP3 OH226877 5.830 0.756 13.404 -0.1536 -0.2807 -0.1153 20591TIP3 H126878 5.783 0.706 13.471 -0.5859 1.2936 0.7920 20591TIP3 H226879 5.763 0.780 13.340 0.1473 -1.2534 -0.8185 20592TIP3 OH226880 10.334 7.516 3.797 -0.8056 0.4103 0.6655 20592TIP3 H126881 10.329 7.430 3.839 0.8077 0.0727 0.2136 20592TIP3 H226882 10.373 7.499 3.711 -1.3260 1.4812 0.1897 20593TIP3 OH226883 10.231 8.004 1.932 -0.4574 0.0002 -0.2314 20593TIP3 H126884 10.193 8.052 1.858 -1.3031 1.3499 1.0216 20593TIP3 H226885 10.225 8.065 2.006 1.8703 -0.6941 0.6080 20594TIP3 OH226886 9.098 3.585 3.547 0.4200 0.6825 -0.3880 20594TIP3 H126887 9.089 3.676 3.578 1.6992 0.1645 1.7481 20594TIP3 H226888 9.184 3.582 3.507 -1.1211 1.2742 -4.1368 20595TIP3 OH226889 2.993 3.705 9.792 -0.1297 -0.0632 0.0746 20595TIP3 H126890 3.047 3.652 9.733 -1.6109 -3.2845 1.3957 20595TIP3 H226891 3.045 3.713 9.871 -0.7667 -1.6515 0.7045 20596TIP3 OH226892 8.829 2.591 3.130 -0.1851 -0.2540 -0.1004 20596TIP3 H126893 8.865 2.663 3.078 -0.3267 0.5748 0.9201 20596TIP3 H226894 8.903 2.562 3.184 -0.1283 -0.8840 -0.5118 20597TIP3 OH226895 6.200 6.458 0.436 -0.1463 -0.4652 -0.0903 20597TIP3 H126896 6.196 6.514 0.514 0.0447 -0.0959 -0.3395 20597TIP3 H226897 6.140 6.499 0.374 -0.2627 -0.7306 -0.1532 20598TIP3 OH226898 2.231 3.118 9.621 0.3786 -0.0397 -0.3531 20598TIP3 H126899 2.168 3.129 9.550 -0.4114 -0.2248 0.3115 20598TIP3 H226900 2.202 3.179 9.688 0.3899 -0.7616 0.3146 20599TIP3 OH226901 12.186 4.080 9.144 -0.5739 -0.1251 0.3904 20599TIP3 H126902 12.200 4.028 9.064 -3.9399 0.3154 -0.6208 20599TIP3 H226903 0.001 4.060 9.199 0.7884 -2.1334 -2.0215 20600TIP3 OH226904 8.623 1.110 10.968 0.5945 -0.1538 -0.1139 20600TIP3 H126905 8.653 1.194 11.000 -2.4556 1.2469 -0.5967 20600TIP3 H226906 8.658 1.104 10.879 -1.2851 1.9494 -1.0881 20601TIP3 OH226907 1.162 3.237 2.479 1.0849 -0.4180 -0.4246 20601TIP3 H126908 1.236 3.189 2.441 0.9082 1.0786 -2.8968 20601TIP3 H226909 1.085 3.189 2.449 0.9866 -0.4589 -0.1105 20602TIP3 OH226910 3.893 2.692 8.920 0.3568 -0.1573 0.4351 20602TIP3 H126911 3.984 2.684 8.949 -0.3365 -3.0506 2.3188 20602TIP3 H226912 3.885 2.628 8.849 -0.3557 -0.5428 0.8472 20603TIP3 OH226913 8.832 3.160 13.498 -1.4272 -0.4071 0.3542 20603TIP3 H126914 8.861 3.184 13.410 0.2608 -1.8516 0.4595 20603TIP3 H226915 8.841 3.241 13.548 2.2313 -0.5693 0.2657 20604TIP3 OH226916 7.190 8.296 1.001 0.0413 -0.2030 -0.6410 20604TIP3 H126917 7.263 8.235 1.005 -0.2697 -0.5310 0.3098 20604TIP3 H226918 7.124 8.252 0.948 -0.6967 -1.2943 1.0989 20605TIP3 OH226919 5.604 3.233 0.066 0.4180 -0.3122 -0.1774 20605TIP3 H126920 5.599 3.138 0.055 -0.3333 -0.2313 -0.5328 20605TIP3 H226921 5.675 3.246 0.130 0.0211 -1.1512 0.4480 20606TIP3 OH226922 4.660 7.353 2.980 -0.0937 -0.3283 0.1597 20606TIP3 H126923 4.608 7.314 2.910 1.3310 -1.9925 -0.0197 20606TIP3 H226924 4.738 7.388 2.937 -0.3802 0.9155 0.6075 20607TIP3 OH226925 7.175 8.919 12.268 -0.2008 0.0984 -0.2261 20607TIP3 H126926 7.231 8.841 12.265 -0.2372 -0.0051 1.2071 20607TIP3 H226927 7.215 8.975 12.335 -0.8713 0.7710 -0.3690 20608TIP3 OH226928 4.339 12.131 5.688 -0.0183 0.2301 0.2646 20608TIP3 H126929 4.400 12.058 5.680 -0.6297 -0.0682 -2.9472 20608TIP3 H226930 4.252 12.091 5.684 -0.3593 1.0237 -1.0079 20609TIP3 OH226931 0.624 7.049 11.687 -0.5111 -0.7400 -0.1833 20609TIP3 H126932 0.583 7.079 11.768 -0.1308 0.1227 -0.2910 20609TIP3 H226933 0.684 7.120 11.664 0.5811 -1.6918 -0.3547 20610TIP3 OH226934 5.796 1.057 14.193 -0.3447 -0.2513 -0.3174 20610TIP3 H126935 5.826 1.102 0.039 1.2002 1.2205 -1.6631 20610TIP3 H226936 5.701 1.051 14.203 -0.1827 -0.2110 1.6673 20611TIP3 OH226937 9.360 11.758 4.657 0.0935 -0.5398 0.1903 20611TIP3 H126938 9.387 11.850 4.665 0.8423 -0.7747 0.5125 20611TIP3 H226939 9.431 11.718 4.607 1.2697 -1.5524 2.5241 20612TIP3 OH226940 8.835 1.520 11.723 -0.3279 -0.6850 0.2350 20612TIP3 H126941 8.806 1.585 11.787 -1.1612 -0.6219 -0.1867 20612TIP3 H226942 8.918 1.555 11.689 -0.4395 -0.1704 0.4856 20613TIP3 OH226943 9.430 12.242 0.142 0.0405 0.1830 0.2313 20613TIP3 H126944 9.473 0.061 0.114 0.1692 -0.1407 -0.5382 20613TIP3 H226945 9.420 12.251 0.236 0.1886 1.0321 0.1721 20614TIP3 OH226946 2.976 0.094 1.017 -0.4056 0.3172 -0.6436 20614TIP3 H126947 3.044 0.029 1.002 0.9760 1.5310 0.1414 20614TIP3 H226948 3.018 0.162 1.069 -2.7131 0.2241 1.5491 20615TIP3 OH226949 1.341 0.818 0.262 -0.1926 0.9416 -0.0619 20615TIP3 H126950 1.271 0.861 0.312 1.6738 0.1012 3.6156 20615TIP3 H226951 1.401 0.889 0.240 0.4237 1.0004 1.6369 20616TIP3 OH226952 0.502 5.867 1.047 -0.3639 -0.3669 -0.2857 20616TIP3 H126953 0.474 5.782 1.082 -0.1021 -0.2687 0.1607 20616TIP3 H226954 0.450 5.878 0.967 -1.0144 -0.5593 0.1045 20617TIP3 OH226955 11.939 9.618 13.080 0.5541 0.3575 -0.0769 20617TIP3 H126956 11.919 9.667 13.001 0.0417 -0.3074 -0.3644 20617TIP3 H226957 12.034 9.628 13.091 0.7664 -0.2576 -1.2555 20618TIP3 OH226958 10.337 3.345 3.692 0.0588 -0.3055 0.1427 20618TIP3 H126959 10.388 3.311 3.765 0.1528 -2.0655 -0.7122 20618TIP3 H226960 10.261 3.385 3.733 -0.6137 -2.5112 1.1890 20619TIP3 OH226961 0.496 10.117 11.071 -0.5366 -0.0061 -0.5668 20619TIP3 H126962 0.578 10.068 11.079 -0.2734 0.2489 -1.5660 20619TIP3 H226963 0.487 10.163 11.154 -0.9539 -1.9661 0.5392 20620TIP3 OH226964 11.637 8.153 1.702 -0.2031 0.4943 -0.1179 20620TIP3 H126965 11.621 8.060 1.720 0.3743 0.5201 0.5402 20620TIP3 H226966 11.638 8.194 1.788 -1.1087 1.2323 -0.4399 20621TIP3 OH226967 10.769 0.587 1.234 0.3574 -0.6271 0.1650 20621TIP3 H126968 10.689 0.549 1.196 -0.8504 1.0012 0.9700 20621TIP3 H226969 10.837 0.566 1.170 -0.9674 -0.8938 -1.2358 20622TIP3 OH226970 7.234 10.004 2.426 0.5578 0.3928 0.4196 20622TIP3 H126971 7.176 10.000 2.502 0.2842 2.4953 0.3652 20622TIP3 H226972 7.179 10.035 2.355 1.3660 0.7661 -0.0603 20623TIP3 OH226973 11.287 11.346 2.639 -0.3300 0.9410 -0.0225 20623TIP3 H126974 11.329 11.403 2.704 0.4306 -1.0147 1.2843 20623TIP3 H226975 11.357 11.325 2.577 -0.3766 0.6862 0.0136 20624TIP3 OH226976 8.380 11.881 10.566 -0.5476 -0.1383 0.0676 20624TIP3 H126977 8.355 11.971 10.586 1.3131 0.5081 -0.3843 20624TIP3 H226978 8.299 11.841 10.532 -1.4808 1.2368 0.5899 20625TIP3 OH226979 5.445 6.911 12.554 -0.1681 -0.0021 -0.4486 20625TIP3 H126980 5.523 6.944 12.508 0.7941 0.2996 1.3093 20625TIP3 H226981 5.462 6.930 12.646 -1.4875 -1.6705 0.1874 20626TIP3 OH226982 1.643 5.081 1.970 0.5767 0.3967 -0.1443 20626TIP3 H126983 1.565 5.070 1.916 -0.3036 3.5159 0.2769 20626TIP3 H226984 1.700 5.138 1.918 1.0445 0.9731 0.9614 20627TIP3 OH226985 9.664 10.675 2.935 0.5785 0.3139 0.0420 20627TIP3 H126986 9.678 10.597 2.881 -0.0342 0.1510 0.1095 20627TIP3 H226987 9.613 10.734 2.878 -1.0109 -0.2856 0.7872 20628TIP3 OH226988 11.774 6.925 5.888 -0.1845 0.2950 0.2786 20628TIP3 H126989 11.719 6.991 5.845 1.6711 1.6689 -0.1349 20628TIP3 H226990 11.728 6.905 5.969 -1.1873 1.5575 0.0643 20629TIP3 OH226991 1.565 4.141 12.806 -0.0742 -0.1000 0.1990 20629TIP3 H126992 1.513 4.139 12.726 0.1353 0.3519 0.0476 20629TIP3 H226993 1.613 4.224 12.802 -0.7499 0.3636 1.2325 20630TIP3 OH226994 10.283 4.447 13.363 -0.2402 -0.1155 0.1382 20630TIP3 H126995 10.336 4.405 13.295 1.3581 1.3786 0.3615 20630TIP3 H226996 10.253 4.529 13.322 -2.5474 -0.9769 -0.0099 20631TIP3 OH226997 5.688 10.634 11.553 -0.2308 0.1040 0.2120 20631TIP3 H126998 5.721 10.661 11.467 -2.1729 0.1592 -0.5674 20631TIP3 H226999 5.686 10.539 11.549 -2.5719 0.1143 -0.7983 20632TIP3 OH227000 11.718 10.265 3.038 0.0725 -0.4757 -0.0142 20632TIP3 H127001 11.807 10.292 3.060 -0.5390 0.7535 1.1024 20632TIP3 H227002 11.688 10.331 2.975 0.0691 -1.0912 -0.6623 20633TIP3 OH227003 6.333 9.189 9.387 0.4038 0.2632 0.3205 20633TIP3 H127004 6.302 9.173 9.298 1.0451 0.5305 0.0449 20633TIP3 H227005 6.420 9.227 9.376 -0.0488 1.5687 1.0200 20634TIP3 OH227006 0.609 3.419 0.094 -0.1838 -0.1664 0.6114 20634TIP3 H127007 0.535 3.384 0.046 0.0700 0.4429 -0.2502 20634TIP3 H227008 0.574 3.493 0.143 0.2227 1.5536 -1.5255 20635TIP3 OH227009 11.463 0.006 13.198 -0.4663 0.0127 -0.5167 20635TIP3 H127010 11.493 12.179 13.175 1.2653 0.7375 -1.1955 20635TIP3 H227011 11.497 0.021 13.286 -2.2729 -0.6233 0.3355 20636TIP3 OH227012 4.397 3.085 11.745 0.4339 0.3436 0.4139 20636TIP3 H127013 4.444 3.027 11.804 0.4322 -0.3074 -0.2142 20636TIP3 H227014 4.453 3.163 11.738 1.6400 -0.5751 -0.6383 20637TIP3 OH227015 3.708 11.795 5.751 -0.5138 0.1628 -0.0300 20637TIP3 H127016 3.774 11.763 5.689 -1.5671 -0.5011 -0.8426 20637TIP3 H227017 3.758 11.848 5.813 0.7670 -0.2194 -0.6870 20638TIP3 OH227018 6.751 0.656 11.046 0.5373 0.3895 0.0567 20638TIP3 H127019 6.715 0.578 11.087 -1.7016 -0.2009 -2.6769 20638TIP3 H227020 6.818 0.624 10.986 2.3742 1.0485 1.6419 20639TIP3 OH227021 8.746 3.974 12.407 0.0501 0.1306 -0.2573 20639TIP3 H127022 8.709 3.956 12.320 0.9211 -0.6926 -0.4842 20639TIP3 H227023 8.832 4.011 12.388 0.2433 -0.0525 0.2542 20640TIP3 OH227024 3.077 8.809 10.731 -0.4748 -0.3065 -0.1610 20640TIP3 H127025 3.068 8.898 10.698 -2.4847 -0.1443 0.6525 20640TIP3 H227026 3.124 8.818 10.814 0.2996 -0.1486 -0.6100 20641TIP3 OH227027 11.733 4.479 11.217 -0.3472 0.4424 0.2349 20641TIP3 H127028 11.797 4.550 11.224 0.3805 -0.1410 -0.3472 20641TIP3 H227029 11.728 4.443 11.305 -0.1436 0.7236 0.3642 20642TIP3 OH227030 0.717 11.851 11.322 -0.2535 0.4512 0.1326 20642TIP3 H127031 0.775 11.891 11.257 0.3180 -2.3992 -1.2585 20642TIP3 H227032 0.772 11.788 11.368 -1.6085 -0.3692 0.6818 20643TIP3 OH227033 6.371 4.655 13.348 0.0513 -0.3482 0.3949 20643TIP3 H127034 6.423 4.644 13.268 0.4425 0.4958 0.5122 20643TIP3 H227035 6.420 4.720 13.399 -0.4237 -0.5474 1.1255 20644TIP3 OH227036 10.132 7.654 11.333 0.5740 0.1563 0.0059 20644TIP3 H127037 10.171 7.652 11.246 2.3832 -1.8885 0.7708 20644TIP3 H227038 10.125 7.562 11.358 -3.9734 0.3957 0.3736 20645TIP3 OH227039 7.789 4.185 11.025 0.2610 -0.0945 -0.3089 20645TIP3 H127040 7.775 4.276 11.053 -0.0138 -0.0110 -0.7057 20645TIP3 H227041 7.742 4.133 11.090 3.1542 -0.1806 1.8910 20646TIP3 OH227042 11.275 4.121 4.747 0.6969 -0.0111 0.4651 20646TIP3 H127043 11.325 4.062 4.691 0.3600 0.0183 0.1343 20646TIP3 H227044 11.320 4.117 4.831 1.9051 0.8437 -0.1224 20647TIP3 OH227045 9.876 5.176 0.540 -0.3766 -0.4412 -0.1928 20647TIP3 H127046 9.917 5.261 0.553 -0.7206 -0.2210 -0.5361 20647TIP3 H227047 9.937 5.113 0.580 0.1812 -0.0991 -0.4916 20648TIP3 OH227048 7.246 3.279 0.114 -0.5953 -0.5389 -0.4208 20648TIP3 H127049 7.174 3.238 0.162 1.0344 -1.6895 1.1806 20648TIP3 H227050 7.244 3.370 0.143 0.3901 -1.2109 2.0579 20649TIP3 OH227051 7.842 2.771 0.854 -0.3122 0.3506 0.3028 20649TIP3 H127052 7.836 2.786 0.760 1.7583 1.5166 0.2942 20649TIP3 H227053 7.823 2.677 0.864 -0.6004 0.2132 -1.2529 20650TIP3 OH227054 3.942 11.867 10.894 -0.5573 0.2026 -0.0049 20650TIP3 H127055 3.951 11.810 10.818 -0.2186 0.3580 -0.0823 20650TIP3 H227056 3.911 11.809 10.964 0.3440 -0.2085 0.0746 20651TIP3 OH227057 3.859 0.975 4.187 -0.2785 -0.0427 -0.0481 20651TIP3 H127058 3.825 1.061 4.211 1.0124 0.0766 1.5240 20651TIP3 H227059 3.953 0.989 4.172 -0.3662 -0.8503 -1.6275 20652TIP3 OH227060 7.321 1.909 14.022 0.1104 -0.0141 -0.1392 20652TIP3 H127061 7.408 1.875 14.004 -0.2031 -1.3386 0.6419 20652TIP3 H227062 7.317 1.915 14.118 -0.7792 -0.3874 -0.1364 20653TIP3 OH227063 3.437 7.255 9.897 -0.5559 -0.4958 0.1667 20653TIP3 H127064 3.457 7.348 9.894 0.4672 -0.6927 0.5086 20653TIP3 H227065 3.501 7.218 9.958 0.0558 -1.6470 -1.0874 20654TIP3 OH227066 11.442 8.535 3.434 0.3003 0.5498 -1.2310 20654TIP3 H127067 11.474 8.605 3.491 -1.3072 1.4123 -1.3211 20654TIP3 H227068 11.412 8.580 3.355 -0.8195 -0.2082 -1.2674 20655TIP3 OH227069 11.536 5.356 12.370 0.1707 0.6373 -0.2087 20655TIP3 H127070 11.524 5.445 12.405 -0.2244 0.5723 -0.1735 20655TIP3 H227071 11.620 5.327 12.407 -0.9262 -0.0163 2.0120 20656TIP3 OH227072 5.062 6.362 13.166 -0.0036 -0.0575 0.4426 20656TIP3 H127073 5.091 6.441 13.119 1.8149 -0.2627 1.1213 20656TIP3 H227074 4.976 6.385 13.201 0.0828 1.2862 -0.1585 20657TIP3 OH227075 2.160 3.254 13.656 -0.0400 -0.2371 -0.0741 20657TIP3 H127076 2.065 3.245 13.648 -0.2382 0.7249 0.9081 20657TIP3 H227077 2.191 3.266 13.567 -0.6614 -1.9275 -0.5594 20658TIP3 OH227078 0.510 3.132 5.525 0.3742 -0.0521 -0.4904 20658TIP3 H127079 0.511 3.149 5.619 -1.4515 2.3146 -0.7949 20658TIP3 H227080 0.602 3.128 5.500 0.8989 0.7437 1.1665 20659TIP3 OH227081 7.304 1.741 13.185 -0.4444 0.3898 0.5484 20659TIP3 H127082 7.211 1.746 13.203 -0.3369 1.2308 0.9316 20659TIP3 H227083 7.310 1.736 13.089 -0.8710 0.6947 0.5019 20660TIP3 OH227084 4.830 1.745 13.312 -0.6970 0.3819 -0.0260 20660TIP3 H127085 4.905 1.689 13.333 0.0742 1.8066 1.2678 20660TIP3 H227086 4.808 1.787 13.395 -2.4324 0.6131 -0.5639 20661TIP3 OH227087 3.135 3.179 14.074 0.5228 0.5196 0.4372 20661TIP3 H127088 3.128 3.269 14.106 -1.4501 0.0798 1.4024 20661TIP3 H227089 3.045 3.145 14.078 1.1592 -1.3773 -0.2594 20662TIP3 OH227090 5.107 8.229 3.955 0.2593 0.4830 0.1027 20662TIP3 H127091 5.202 8.225 3.947 0.2769 -0.0222 0.5006 20662TIP3 H227092 5.080 8.138 3.964 -0.1453 0.6902 1.1874 20663TIP3 OH227093 3.392 6.987 9.825 -0.0381 0.2404 -0.1917 20663TIP3 H127094 3.415 7.079 9.832 1.4214 -0.1837 1.4705 20663TIP3 H227095 3.468 6.947 9.782 -1.7509 0.1380 -3.3695 20664TIP3 OH227096 6.327 1.985 12.887 -0.4077 0.5929 0.1628 20664TIP3 H127097 6.403 1.990 12.828 0.1961 -0.8243 0.7609 20664TIP3 H227098 6.255 1.955 12.831 0.6873 -3.0638 0.4458 20665TIP3 OH227099 5.596 3.408 2.470 -0.1525 -0.4761 0.2290 20665TIP3 H127100 5.637 3.388 2.386 2.0824 0.5192 1.0075 20665TIP3 H227101 5.578 3.323 2.510 -0.6539 -0.9488 -0.9534 20666TIP3 OH227102 6.803 12.058 9.712 -0.3795 -0.0565 -0.5667 20666TIP3 H127103 6.815 12.126 9.779 -2.0529 0.1883 -0.4584 20666TIP3 H227104 6.884 12.058 9.662 -0.8797 3.1684 -1.6048 20667TIP3 OH227105 2.335 6.390 13.448 -0.3405 -0.2558 -0.6104 20667TIP3 H127106 2.400 6.355 13.508 -1.4269 -0.4617 0.5052 20667TIP3 H227107 2.318 6.320 13.385 0.7896 -0.0469 -1.1647 20668TIP3 OH227108 1.484 9.982 10.952 -0.4910 0.2955 0.1243 20668TIP3 H127109 1.431 10.044 10.902 -0.3533 0.3389 0.0328 20668TIP3 H227110 1.420 9.919 10.987 -0.6558 0.6191 0.4138 20669TIP3 OH227111 9.907 6.092 0.195 0.6049 0.1682 -0.2916 20669TIP3 H127112 9.856 6.172 0.196 -0.5394 -0.5354 0.9240 20669TIP3 H227113 9.941 6.085 0.106 -2.4171 0.0544 -1.5253 20670TIP3 OH227114 10.735 2.993 3.535 -0.2000 -0.5046 -0.1570 20670TIP3 H127115 10.830 2.983 3.533 0.0959 1.7219 -0.1121 20670TIP3 H227116 10.721 3.083 3.565 -2.3359 -0.8345 0.0209 20671TIP3 OH227117 12.260 8.857 4.685 0.6352 0.0954 -0.1359 20671TIP3 H127118 0.057 8.915 4.734 2.4379 -1.5761 -0.1735 20671TIP3 H227119 12.245 8.783 4.744 0.3681 -0.5364 -0.9868 20672TIP3 OH227120 10.564 12.071 9.829 -0.2279 -1.0215 -0.5970 20672TIP3 H127121 10.523 12.129 9.765 1.0535 -2.1857 -2.5756 20672TIP3 H227122 10.601 12.130 9.895 -1.6948 0.2022 -0.8066 20673TIP3 OH227123 3.618 11.127 9.581 0.5600 0.0655 0.1443 20673TIP3 H127124 3.620 11.141 9.676 -0.4065 -1.5462 0.4515 20673TIP3 H227125 3.701 11.082 9.562 -0.0050 -1.2009 0.5528 20674TIP3 OH227126 5.672 6.138 13.621 0.4578 0.3876 0.1634 20674TIP3 H127127 5.583 6.173 13.628 0.6013 0.6719 0.5796 20674TIP3 H227128 5.661 6.043 13.628 0.3760 0.5147 2.2173 20675TIP3 OH227129 1.307 3.482 2.661 -0.3682 0.8040 -0.1445 20675TIP3 H127130 1.329 3.567 2.699 2.6953 0.2416 -0.3880 20675TIP3 H227131 1.363 3.475 2.584 0.1902 -1.8025 0.4007 20676TIP3 OH227132 7.549 3.559 12.952 0.6711 -0.1456 0.6314 20676TIP3 H127133 7.491 3.504 12.899 0.8631 -1.0185 1.3063 20676TIP3 H227134 7.581 3.626 12.891 -2.2856 1.3918 0.5536 20677TIP3 OH227135 10.116 7.060 3.306 -0.1948 -0.0470 -0.5705 20677TIP3 H127136 10.206 7.092 3.301 -0.3620 0.3782 -0.9585 20677TIP3 H227137 10.119 6.974 3.265 -0.0458 0.1478 -0.9785 20678TIP3 OH227138 5.468 1.077 1.190 0.0579 -0.5075 -0.1890 20678TIP3 H127139 5.397 1.081 1.254 0.3744 0.9132 0.1008 20678TIP3 H227140 5.508 0.991 1.205 0.2269 -0.1682 1.6561 20679TIP3 OH227141 6.835 8.088 13.973 -0.1168 -0.1699 -0.2160 20679TIP3 H127142 6.766 8.133 13.924 0.0665 0.9392 0.5009 20679TIP3 H227143 6.818 8.111 14.064 -0.1926 -1.8304 0.2218 20680TIP3 OH227144 7.007 1.908 2.950 0.7251 0.3052 0.4930 20680TIP3 H127145 7.099 1.920 2.927 0.5457 0.5513 -0.1093 20680TIP3 H227146 6.990 1.816 2.933 0.6110 0.4682 -0.3226 20681TIP3 OH227147 5.485 6.787 12.249 -0.3890 -0.3067 0.6977 20681TIP3 H127148 5.392 6.780 12.266 -0.5481 1.0051 0.4721 20681TIP3 H227149 5.494 6.766 12.156 -0.8157 1.8528 0.1044 20682TIP3 OH227150 12.137 5.972 11.810 0.0769 -0.4465 -0.3115 20682TIP3 H127151 12.113 5.962 11.717 -2.1972 -2.0205 0.3467 20682TIP3 H227152 12.105 6.059 11.834 1.9183 0.5510 -1.2866 20683TIP3 OH227153 0.247 6.606 12.489 0.0333 -0.1298 0.1271 20683TIP3 H127154 0.260 6.701 12.488 -2.4787 0.2825 0.5030 20683TIP3 H227155 0.152 6.595 12.490 0.2622 -2.6775 -0.5872 20684TIP3 OH227156 9.198 10.339 1.028 -0.0586 -0.3105 0.1683 20684TIP3 H127157 9.246 10.351 1.110 -0.5127 1.4094 0.2199 20684TIP3 H227158 9.263 10.305 0.966 0.4330 -1.0394 1.0575 20685TIP3 OH227159 0.923 5.047 2.303 0.2633 0.4696 -0.2754 20685TIP3 H127160 0.996 4.986 2.313 -0.1362 0.1498 0.9009 20685TIP3 H227161 0.931 5.107 2.378 -2.1229 -1.1639 1.4357 20686TIP3 OH227162 10.249 6.630 14.020 -0.5493 0.1349 -0.2697 20686TIP3 H127163 10.320 6.681 14.059 -1.3174 1.2206 -0.2285 20686TIP3 H227164 10.213 6.579 14.092 -0.7409 0.6885 0.0305 20687TIP3 OH227165 10.627 8.075 1.552 0.1743 0.6498 -0.4893 20687TIP3 H127166 10.577 7.994 1.555 1.9670 -0.5154 -0.0020 20687TIP3 H227167 10.568 8.142 1.586 -0.7789 -0.7885 0.8007 20688TIP3 OH227168 6.614 0.843 4.117 0.1041 -0.2078 0.5766 20688TIP3 H127169 6.666 0.832 4.197 0.1059 -0.1440 0.5847 20688TIP3 H227170 6.532 0.881 4.148 1.0431 2.2538 0.2756 20689TIP3 OH227171 8.642 2.725 2.652 0.2262 -0.2859 0.2381 20689TIP3 H127172 8.682 2.639 2.641 1.8043 0.2091 1.5859 20689TIP3 H227173 8.555 2.707 2.688 -0.5260 -1.3626 -1.9122 20690TIP3 OH227174 0.473 10.063 9.476 -0.2191 0.1226 -0.3409 20690TIP3 H127175 0.443 10.098 9.392 -1.3299 0.6035 0.2490 20690TIP3 H227176 0.525 9.986 9.452 2.8193 2.3593 -1.7226 20691TIP3 OH227177 4.630 8.588 11.906 -0.1372 -0.1645 0.7583 20691TIP3 H127178 4.541 8.564 11.878 0.4489 0.0285 -1.4252 20691TIP3 H227179 4.625 8.682 11.920 0.2038 0.2299 -1.5046 20692TIP3 OH227180 0.885 12.229 1.252 -0.2975 -0.0998 0.1303 20692TIP3 H127181 0.854 0.039 1.308 -0.2223 -0.5367 0.7449 20692TIP3 H227182 0.959 0.005 1.204 -0.4046 0.3025 0.2728 20693TIP3 OH227183 9.726 6.775 11.994 -0.4091 0.3876 0.0657 20693TIP3 H127184 9.692 6.699 12.041 1.2302 0.1219 0.8840 20693TIP3 H227185 9.785 6.817 12.056 -0.7192 1.9147 -0.6483 20694TIP3 OH227186 8.563 2.385 2.701 -0.1916 -0.5070 -0.0498 20694TIP3 H127187 8.484 2.379 2.755 -0.5820 -0.4853 -0.6090 20694TIP3 H227188 8.633 2.403 2.764 -0.6309 -0.4972 0.4525 20695TIP3 OH227189 5.965 0.256 13.651 -0.0034 -0.5993 0.2174 20695TIP3 H127190 5.941 0.173 13.610 -1.8759 -0.6749 1.3245 20695TIP3 H227191 5.973 0.236 13.744 -1.4254 0.6067 0.6418 20696TIP3 OH227192 10.588 11.845 9.713 -0.3282 0.0156 0.4180 20696TIP3 H127193 10.669 11.800 9.735 -0.2867 0.2216 0.6810 20696TIP3 H227194 10.590 11.926 9.763 -0.8762 -0.1586 0.7336 20697TIP3 OH227195 1.721 7.178 2.150 -0.2726 0.1875 0.3369 20697TIP3 H127196 1.678 7.157 2.233 0.4046 1.4695 1.0537 20697TIP3 H227197 1.651 7.214 2.095 -0.6158 -0.1505 0.5524 20698TIP3 OH227198 11.133 3.298 13.996 -0.3350 0.1193 0.4153 20698TIP3 H127199 11.118 3.362 13.926 -2.3586 1.1072 1.6618 20698TIP3 H227200 11.202 3.338 14.050 0.2779 -0.0214 -0.2492 20699TIP3 OH227201 7.964 0.754 14.165 -0.0092 0.3400 -0.1767 20699TIP3 H127202 7.901 0.684 14.149 -0.8460 1.1229 -0.4023 20699TIP3 H227203 7.917 0.815 14.223 0.6200 0.8188 -0.1653 20700TIP3 OH227204 11.070 10.163 0.753 0.3252 0.4049 0.1847 20700TIP3 H127205 11.060 10.228 0.684 -0.0284 1.5113 1.2266 20700TIP3 H227206 11.091 10.215 0.831 1.7220 -0.8753 0.7146 20701TIP3 OH227207 7.788 5.030 12.738 -0.3042 -0.0807 -0.3997 20701TIP3 H127208 7.789 5.117 12.699 2.3442 0.1323 -0.0547 20701TIP3 H227209 7.875 4.994 12.719 -0.1972 -1.3848 2.1276 20702TIP3 OH227210 9.395 2.646 0.895 -0.0726 0.0925 -0.2295 20702TIP3 H127211 9.310 2.679 0.923 0.0316 -0.1564 0.4066 20702TIP3 H227212 9.459 2.695 0.947 0.1302 -0.2719 -0.1229 20703TIP3 OH227213 0.457 5.369 13.970 -0.3203 -0.1294 -0.9864 20703TIP3 H127214 0.530 5.428 13.985 -0.7741 0.2009 -0.0215 20703TIP3 H227215 0.476 5.329 13.885 2.0125 -1.5527 0.0990 20704TIP3 OH227216 0.756 4.987 12.925 -0.5816 -0.4810 -1.0363 20704TIP3 H127217 0.848 4.981 12.899 -0.7937 0.8000 -2.1948 20704TIP3 H227218 0.713 5.031 12.851 -1.5355 1.8733 0.7930 20705TIP3 OH227219 4.785 11.383 9.979 0.3907 0.1741 0.2224 20705TIP3 H127220 4.793 11.419 9.891 0.0186 -1.0826 -0.3559 20705TIP3 H227221 4.691 11.371 9.992 0.4283 0.5383 0.8734 20706TIP3 OH227222 0.050 5.081 13.867 -0.0179 0.4669 -0.1043 20706TIP3 H127223 0.022 5.076 13.959 -0.9048 -0.6121 -0.4132 20706TIP3 H227224 0.039 5.173 13.845 -1.0303 0.5231 0.5231 20707TIP3 OH227225 3.108 3.933 0.891 0.7490 -0.0267 0.1014 20707TIP3 H127226 3.045 3.881 0.842 -0.5469 1.1790 0.4131 20707TIP3 H227227 3.082 3.922 0.983 1.2167 0.2016 0.2654 20708TIP3 OH227228 5.782 5.910 4.717 0.3064 0.2434 0.2909 20708TIP3 H127229 5.808 5.965 4.791 -0.6636 0.6727 0.3267 20708TIP3 H227230 5.864 5.871 4.686 0.9041 1.1008 0.7585 20709TIP3 OH227231 10.542 10.459 2.435 1.0401 -0.0835 -0.4301 20709TIP3 H127232 10.606 10.524 2.462 1.4836 -0.6180 -0.1822 20709TIP3 H227233 10.571 10.432 2.347 2.2873 -1.7059 0.4190 20710TIP3 OH227234 7.563 2.373 1.689 -0.0139 0.4727 -0.5644 20710TIP3 H127235 7.516 2.386 1.772 -0.2313 1.3597 -0.8207 20710TIP3 H227236 7.607 2.289 1.700 -1.8560 -0.5176 -0.4089 20711TIP3 OH227237 6.841 0.864 4.856 -0.0010 -0.3803 -0.4960 20711TIP3 H127238 6.789 0.810 4.797 -0.8406 -0.8232 0.6137 20711TIP3 H227239 6.931 0.839 4.839 -0.3512 -1.8564 -0.2842 20712TIP3 OH227240 9.368 7.006 3.038 0.1652 0.2153 0.0677 20712TIP3 H127241 9.321 6.938 2.989 1.0938 0.6330 -1.4394 20712TIP3 H227242 9.458 7.000 3.008 0.4594 1.4868 0.6364 20713TIP3 OH227243 11.088 9.252 9.051 -0.5714 0.1362 0.7120 20713TIP3 H127244 11.042 9.265 9.134 0.5191 -2.4018 1.8386 20713TIP3 H227245 11.019 9.253 8.985 -2.2279 -2.3910 2.1951 20714TIP3 OH227246 0.042 5.523 9.536 0.1934 -0.4614 -0.3175 20714TIP3 H127247 0.091 5.582 9.593 0.5217 -0.8895 -0.1579 20714TIP3 H227248 0.098 5.447 9.526 -0.5379 -1.0579 0.0669 20715TIP3 OH227249 7.061 4.910 3.027 -0.0777 -0.4679 0.4129 20715TIP3 H127250 7.079 4.820 3.054 0.5233 -0.9936 -1.5476 20715TIP3 H227251 7.144 4.956 3.039 -0.0488 -0.4844 0.2784 20716TIP3 OH227252 0.011 8.600 10.303 0.7952 -0.3197 -0.4128 20716TIP3 H127253 0.003 8.580 10.396 -1.3156 2.6064 0.1807 20716TIP3 H227254 12.198 8.658 10.284 2.1936 0.6996 -3.4813 20717TIP3 OH227255 11.638 8.141 4.946 0.4268 -0.3964 0.3714 20717TIP3 H127256 11.657 8.182 4.862 0.6496 0.2956 0.7542 20717TIP3 H227257 11.565 8.082 4.928 -0.1814 0.4846 -0.0931 20718TIP3 OH227258 7.544 0.051 10.279 -0.0779 0.2935 -0.1655 20718TIP3 H127259 7.608 0.010 10.338 1.0315 0.3265 -1.3008 20718TIP3 H227260 7.505 0.121 10.332 0.7014 0.1705 0.6122 20719TIP3 OH227261 4.014 5.276 2.413 -0.1061 -0.0829 -0.7825 20719TIP3 H127262 4.088 5.244 2.464 -0.7962 -0.2299 0.1397 20719TIP3 H227263 4.035 5.367 2.395 -1.0010 0.7470 1.9761 20720TIP3 OH227264 10.518 10.887 11.583 0.4333 0.1241 -0.0202 20720TIP3 H127265 10.555 10.975 11.587 -2.2573 1.3111 1.3420 20720TIP3 H227266 10.445 10.894 11.522 1.8470 -1.9756 -2.1328 20721TIP3 OH227267 10.227 9.949 13.204 -0.2960 -0.3367 0.2181 20721TIP3 H127268 10.223 9.949 13.108 -0.7393 2.2180 0.1819 20721TIP3 H227269 10.314 9.914 13.224 -0.3197 -1.2248 -1.0854 20722TIP3 OH227270 4.656 8.462 12.139 0.3000 -0.2631 -0.0872 20722TIP3 H127271 4.565 8.430 12.138 -0.1198 0.6811 1.8986 20722TIP3 H227272 4.662 8.520 12.063 0.0223 -2.2160 -1.6747 20723TIP3 OH227273 11.350 7.324 0.587 0.2799 0.1443 -0.3666 20723TIP3 H127274 11.400 7.378 0.648 0.0250 1.2387 -1.0960 20723TIP3 H227275 11.402 7.322 0.507 -0.5986 0.9283 -0.9861 20724TIP3 OH227276 1.698 6.973 9.627 -0.1779 0.3429 0.4254 20724TIP3 H127277 1.765 7.040 9.614 1.6963 -1.4088 0.6781 20724TIP3 H227278 1.746 6.891 9.637 -2.3511 -0.9742 0.8747 20725TIP3 OH227279 6.885 7.332 9.581 -0.3165 0.4198 -0.1975 20725TIP3 H127280 6.925 7.418 9.567 -3.1407 1.9714 0.4630 20725TIP3 H227281 6.797 7.341 9.545 -0.9887 -1.9294 0.7225 20726TIP3 OH227282 7.126 9.979 13.373 0.1121 0.5773 0.3917 20726TIP3 H127283 7.138 10.061 13.421 -0.3341 1.0807 -0.3502 20726TIP3 H227284 7.032 9.967 13.368 0.1750 -0.0794 0.6403 20727TIP3 OH227285 2.340 7.895 3.347 0.1515 -0.6428 -0.2646 20727TIP3 H127286 2.389 7.870 3.425 1.8038 1.2105 -0.6454 20727TIP3 H227287 2.310 7.984 3.363 -1.0791 -0.8771 -1.0379 20728TIP3 OH227288 1.433 11.237 13.908 -0.2225 0.1517 0.5369 20728TIP3 H127289 1.356 11.220 13.962 -1.4494 0.7850 -0.9407 20728TIP3 H227290 1.447 11.331 13.915 0.9804 -0.0741 1.4804 20729TIP3 OH227291 1.964 6.481 8.992 -0.3492 0.4341 0.4263 20729TIP3 H127292 1.940 6.551 9.052 -1.3883 -1.1261 1.9205 20729TIP3 H227293 1.883 6.462 8.944 -0.3843 -0.4995 0.8439 20730TIP3 OH227294 11.624 8.754 2.555 -0.1859 0.0103 0.2789 20730TIP3 H127295 11.610 8.739 2.648 0.4064 -4.4563 -0.1229 20730TIP3 H227296 11.719 8.767 2.547 -0.2717 0.6892 0.2820 20731TIP3 OH227297 4.604 2.219 1.225 -0.4589 -0.0113 0.4035 20731TIP3 H127298 4.619 2.298 1.172 -1.9165 0.3562 0.5118 20731TIP3 H227299 4.684 2.168 1.214 0.4397 1.3829 0.1589 20732TIP3 OH227300 7.809 8.022 12.356 0.1830 0.2530 0.4872 20732TIP3 H127301 7.796 8.112 12.386 -3.3811 -0.4019 1.3278 20732TIP3 H227302 7.862 7.982 12.425 -1.1607 0.8543 1.9342 20733TIP3 OH227303 2.382 6.649 12.626 -0.2279 0.0412 0.7410 20733TIP3 H127304 2.417 6.694 12.703 1.6727 -0.5210 0.2479 20733TIP3 H227305 2.288 6.670 12.626 0.0710 1.5020 2.1934 20734TIP3 OH227306 0.818 11.208 13.131 -1.0350 0.3484 -0.4112 20734TIP3 H127307 0.825 11.296 13.167 2.3110 -0.1509 0.4374 20734TIP3 H227308 0.856 11.214 13.044 2.0643 -0.7005 0.7380 20735TIP3 OH227309 8.922 4.852 3.080 -0.6844 0.0917 -0.1373 20735TIP3 H127310 8.898 4.786 3.145 2.1318 -0.4881 0.4402 20735TIP3 H227311 8.940 4.931 3.131 0.6491 -0.1099 -0.2588 20736TIP3 OH227312 5.431 0.305 9.962 -0.2537 0.1137 -0.4412 20736TIP3 H127313 5.517 0.331 9.993 -0.4255 0.2279 -0.0526 20736TIP3 H227314 5.422 0.213 9.987 -0.8420 0.5068 0.8876 20737TIP3 OH227315 2.737 3.849 3.062 0.4188 0.1903 0.2385 20737TIP3 H127316 2.679 3.916 3.025 -0.9975 -0.4013 1.3146 20737TIP3 H227317 2.679 3.782 3.095 1.8008 -1.4039 -0.3897 20738TIP3 OH227318 7.981 10.269 11.805 -0.2671 0.3327 0.5842 20738TIP3 H127319 8.039 10.208 11.850 -0.6126 -2.5109 -2.4249 20738TIP3 H227320 7.894 10.232 11.816 -0.6801 1.0555 -0.1304 20739TIP3 OH227321 9.951 8.326 4.494 -0.2883 -0.1847 0.0910 20739TIP3 H127322 9.948 8.412 4.537 2.0865 -0.1301 0.3096 20739TIP3 H227323 10.021 8.335 4.428 -0.2389 -1.8346 -0.1242 20740TIP3 OH227324 0.020 5.648 4.671 -0.0884 0.3380 0.2061 20740TIP3 H127325 0.093 5.603 4.712 -0.7099 -0.9585 -0.0584 20740TIP3 H227326 12.223 5.578 4.642 -1.5448 1.3387 0.6055 20741TIP3 OH227327 3.429 10.809 4.296 0.4441 -0.2899 0.2027 20741TIP3 H127328 3.369 10.782 4.226 0.5656 0.4629 -0.2036 20741TIP3 H227329 3.396 10.764 4.374 -0.7784 0.2445 0.0335 20742TIP3 OH227330 6.444 4.452 2.778 0.5558 -0.1438 0.5250 20742TIP3 H127331 6.468 4.485 2.692 1.5175 -1.2893 0.3243 20742TIP3 H227332 6.348 4.457 2.780 0.6431 2.3220 0.4223 20743TIP3 OH227333 1.683 4.204 12.007 -0.1082 -0.3172 -0.9881 20743TIP3 H127334 1.609 4.263 12.020 -0.9840 -1.3193 -1.2254 20743TIP3 H227335 1.649 4.118 12.033 2.0381 -0.3184 2.2625 20744TIP3 OH227336 4.042 4.918 10.678 0.2623 -0.2133 0.1784 20744TIP3 H127337 3.985 4.920 10.754 0.3887 2.0203 0.3007 20744TIP3 H227338 4.041 5.008 10.645 2.1134 -0.5700 -1.0193 20745TIP3 OH227339 2.468 10.812 0.740 0.0174 -0.3324 0.2133 20745TIP3 H127340 2.414 10.881 0.778 0.6762 -1.0071 2.4804 20745TIP3 H227341 2.533 10.792 0.806 0.2998 -2.6339 -0.6615 20746TIP3 OH227342 10.260 3.156 8.916 -0.2131 -0.4636 -0.0078 20746TIP3 H127343 10.327 3.121 8.858 1.2305 -0.2751 1.4756 20746TIP3 H227344 10.237 3.083 8.973 -2.6575 -1.0658 -1.6345 20747TIP3 OH227345 8.853 1.455 5.337 0.3232 -0.1213 -0.0471 20747TIP3 H127346 8.937 1.444 5.291 0.0088 -0.0478 -0.6448 20747TIP3 H227347 8.875 1.504 5.416 0.6184 1.2019 -0.9246 20748TIP3 OH227348 2.481 12.148 3.985 0.3959 0.0065 0.3964 20748TIP3 H127349 2.403 12.204 3.981 0.2792 -0.2089 -0.5502 20748TIP3 H227350 2.527 12.177 4.064 -1.4602 -0.9378 1.9140 20749TIP3 OH227351 7.019 10.017 1.417 -0.5907 0.2645 0.4193 20749TIP3 H127352 7.115 10.020 1.419 -0.5043 -1.0934 -0.3450 20749TIP3 H227353 6.993 10.103 1.384 0.5639 -0.4760 -2.8281 20750TIP3 OH227354 8.939 6.198 10.315 0.7075 0.5860 0.2325 20750TIP3 H127355 8.939 6.188 10.410 -0.8018 -1.1248 0.1206 20750TIP3 H227356 8.947 6.293 10.301 2.0624 0.7825 2.0063 20751TIP3 OH227357 11.218 7.807 12.195 -0.5092 0.5726 0.4324 20751TIP3 H127358 11.264 7.888 12.218 -1.3287 1.2045 -0.1045 20751TIP3 H227359 11.139 7.837 12.150 -0.0694 -0.5463 -1.1733 20752TIP3 OH227360 11.225 6.910 3.237 0.1746 -0.1233 0.0167 20752TIP3 H127361 11.303 6.855 3.232 0.4534 0.2953 -0.3671 20752TIP3 H227362 11.240 6.978 3.171 -0.5405 -0.0723 -0.0983 20753TIP3 OH227363 8.806 9.305 1.731 -0.0485 -0.4883 -0.3082 20753TIP3 H127364 8.825 9.309 1.637 0.6620 -1.2194 -0.2121 20753TIP3 H227365 8.751 9.227 1.741 -2.1282 0.9089 -0.4079 20754TIP3 OH227366 0.512 1.093 9.933 -0.6089 0.0082 0.5320 20754TIP3 H127367 0.440 1.114 9.992 -0.0578 -0.6500 1.4766 20754TIP3 H227368 0.498 1.148 9.856 -0.8527 1.5859 1.6535 20755TIP3 OH227369 7.616 1.169 4.642 -0.2964 0.1088 -0.0810 20755TIP3 H127370 7.622 1.181 4.737 0.6655 2.1548 -0.3448 20755TIP3 H227371 7.689 1.219 4.607 -0.0061 -1.4609 -1.8785 20756TIP3 OH227372 7.781 3.687 0.615 0.9723 -0.3007 0.1193 20756TIP3 H127373 7.760 3.752 0.682 0.2958 -1.3877 1.0050 20756TIP3 H227374 7.763 3.603 0.657 1.0230 -1.0344 -1.2721 20757TIP3 OH227375 9.693 7.348 0.029 -0.9031 0.1234 0.8923 20757TIP3 H127376 9.695 7.287 0.102 -0.1784 -1.5937 -0.4936 20757TIP3 H227377 9.732 7.429 0.063 0.2815 -0.9396 2.1317 20758TIP3 OH227378 10.636 4.982 3.991 -0.4966 0.1929 -0.7842 20758TIP3 H127379 10.615 5.003 3.900 -0.0147 -0.2136 -0.9945 20758TIP3 H227380 10.723 4.941 3.987 -0.5436 0.0207 -0.1612 20759TIP3 OH227381 4.627 1.491 1.657 0.1091 0.0395 -0.0347 20759TIP3 H127382 4.588 1.416 1.612 0.3254 -0.9291 1.3081 20759TIP3 H227383 4.705 1.456 1.699 1.4723 1.5489 -1.1900 20760TIP3 OH227384 4.810 7.889 2.528 0.1446 -0.9234 -0.7998 20760TIP3 H127385 4.744 7.929 2.471 -1.3246 -0.7654 0.9307 20760TIP3 H227386 4.760 7.855 2.602 2.0079 -0.9543 0.4917 20761TIP3 OH227387 3.689 8.538 9.801 0.0266 -0.1611 -0.0419 20761TIP3 H127388 3.663 8.587 9.880 1.4314 -0.6319 0.7475 20761TIP3 H227389 3.761 8.482 9.830 1.7213 0.8563 -2.0112 20762TIP3 OH227390 1.328 3.173 3.980 0.3962 -0.1179 -0.1946 20762TIP3 H127391 1.271 3.123 4.039 -2.0775 1.6185 -0.9821 20762TIP3 H227392 1.340 3.115 3.904 -2.5002 0.3639 -1.1338 20763TIP3 OH227393 12.178 1.547 12.689 0.2812 0.0458 0.1303 20763TIP3 H127394 12.218 1.620 12.642 -1.3250 0.1294 -1.1900 20763TIP3 H227395 12.151 1.585 12.773 -1.3357 1.2660 -0.8832 20764TIP3 OH227396 1.399 4.632 13.601 -0.3982 0.1935 0.6019 20764TIP3 H127397 1.329 4.611 13.539 1.4010 1.1750 -1.9668 20764TIP3 H227398 1.434 4.547 13.627 -0.7580 -0.2426 -0.2955 20765TIP3 OH227399 3.264 10.670 13.273 -0.0283 0.7619 -0.2856 20765TIP3 H127400 3.186 10.697 13.225 -1.3018 -0.9845 0.6874 20765TIP3 H227401 3.250 10.702 13.362 -0.0002 -0.1892 0.0711 20766TIP3 OH227402 10.758 5.625 4.732 0.5939 0.5325 -0.3266 20766TIP3 H127403 10.747 5.673 4.814 3.1788 1.6715 -0.5320 20766TIP3 H227404 10.848 5.591 4.737 -0.0443 -1.5360 -1.6315 20767TIP3 OH227405 6.236 5.349 2.634 -0.1796 -0.5107 0.0462 20767TIP3 H127406 6.316 5.401 2.643 -1.1948 1.5030 -1.6163 20767TIP3 H227407 6.264 5.258 2.647 2.7318 -0.0601 -2.0952 20768TIP3 OH227408 2.117 4.233 9.175 0.6717 -0.8044 0.3104 20768TIP3 H127409 2.197 4.285 9.183 -1.0000 2.0795 -0.3749 20768TIP3 H227410 2.074 4.267 9.097 -2.5783 -0.1543 2.2050 20769TIP3 OH227411 5.529 4.966 4.231 -0.2721 -0.4199 -0.1425 20769TIP3 H127412 5.601 4.951 4.170 -0.4496 0.5614 -0.6232 20769TIP3 H227413 5.475 4.888 4.224 0.0818 -0.6207 -0.7205 20770TIP3 OH227414 0.586 1.103 12.617 0.5202 0.0721 0.0262 20770TIP3 H127415 0.506 1.081 12.568 -0.3501 1.2217 0.8814 20770TIP3 H227416 0.575 1.195 12.640 2.6184 0.5533 -0.7528 20771TIP3 OH227417 9.445 9.922 3.627 -0.1391 0.3142 0.2325 20771TIP3 H127418 9.499 9.865 3.573 -3.0660 -0.2724 -2.3769 20771TIP3 H227419 9.398 9.862 3.686 1.1565 0.7209 1.7541 20772TIP3 OH227420 1.239 2.628 3.920 -0.0672 0.4170 0.2776 20772TIP3 H127421 1.168 2.689 3.941 -1.3269 -0.8469 -0.1530 20772TIP3 H227422 1.251 2.637 3.825 -1.2958 -1.0254 -0.0508 20773TIP3 OH227423 1.974 11.331 5.047 -0.4469 -0.7070 -0.0393 20773TIP3 H127424 1.997 11.393 5.116 -2.8677 0.0094 0.2025 20773TIP3 H227425 1.944 11.253 5.093 -0.7454 -0.7459 -0.2980 20774TIP3 OH227426 6.474 5.746 3.400 -0.4564 0.3270 0.3169 20774TIP3 H127427 6.460 5.799 3.479 0.7636 1.3581 -0.1436 20774TIP3 H227428 6.550 5.785 3.358 -1.1412 -0.1541 -1.4361 20775TIP3 OH227429 9.979 1.317 10.066 0.0486 -0.1897 -0.6816 20775TIP3 H127430 10.068 1.284 10.069 0.5396 1.0356 2.8319 20775TIP3 H227431 9.929 1.259 10.124 -0.8113 0.6588 -0.5319 20776TIP3 OH227432 5.417 3.484 12.239 -0.2238 -0.2125 0.9017 20776TIP3 H127433 5.460 3.439 12.166 -0.0407 1.1901 0.1000 20776TIP3 H227434 5.442 3.576 12.228 -3.4002 0.7213 0.3601 20777TIP3 OH227435 0.063 3.997 0.882 -0.4581 -0.2095 0.1046 20777TIP3 H127436 0.007 3.934 0.928 0.4221 -0.8257 0.3647 20777TIP3 H227437 0.009 4.076 0.875 -0.7859 -0.2415 1.7980 20778TIP3 OH227438 0.851 1.427 10.545 0.7131 -0.2161 0.0949 20778TIP3 H127439 0.837 1.395 10.455 0.2489 1.0486 -0.3003 20778TIP3 H227440 0.946 1.440 10.551 0.6944 0.1785 -0.3905 20779TIP3 OH227441 1.318 2.997 10.258 0.3022 0.2879 0.1999 20779TIP3 H127442 1.370 2.946 10.320 -0.0698 0.1107 0.3719 20779TIP3 H227443 1.296 3.077 10.306 0.3158 0.3088 0.1715 20780TIP3 OH227444 5.931 3.201 13.180 -0.1973 0.2840 -0.1024 20780TIP3 H127445 6.007 3.149 13.207 1.0110 1.9822 -0.0744 20780TIP3 H227446 5.880 3.213 13.260 -1.5475 -2.3477 -0.4252 20781TIP3 OH227447 4.981 5.849 0.950 -0.4328 0.8056 -0.4944 20781TIP3 H127448 5.075 5.863 0.961 0.0999 0.8211 -3.9138 20781TIP3 H227449 4.949 5.933 0.916 -1.0543 -0.0650 -2.1542 20782TIP3 OH227450 5.202 5.641 0.303 -0.6320 0.3834 0.1867 20782TIP3 H127451 5.140 5.588 0.354 -0.2187 -1.3496 -1.0337 20782TIP3 H227452 5.265 5.673 0.368 -1.3007 0.0019 1.0522 20783TIP3 OH227453 12.204 2.416 11.779 0.2140 -0.2765 -0.7057 20783TIP3 H127454 12.150 2.452 11.709 0.7505 -0.4589 -1.2205 20783TIP3 H227455 12.184 2.471 11.855 0.3039 0.5041 -1.2338 20784TIP3 OH227456 8.249 8.102 9.998 -0.6312 -0.3496 -0.5573 20784TIP3 H127457 8.216 8.017 10.025 1.4180 -0.5620 1.5878 20784TIP3 H227458 8.244 8.156 10.077 2.9229 -0.0993 -0.3531 20785TIP3 OH227459 9.239 9.007 11.790 -0.9607 -0.2878 0.1213 20785TIP3 H127460 9.301 8.982 11.858 -1.9415 -0.2679 1.0455 20785TIP3 H227461 9.242 8.935 11.727 1.3651 0.5666 -0.8598 20786TIP3 OH227462 7.977 7.281 12.152 0.2223 0.0966 -0.2059 20786TIP3 H127463 7.951 7.196 12.116 0.0354 -0.5412 1.3434 20786TIP3 H227464 7.989 7.337 12.076 -0.6776 -1.0324 -1.2176 20787TIP3 OH227465 0.232 1.949 10.644 0.3063 0.1089 0.3695 20787TIP3 H127466 0.245 1.988 10.557 -1.0397 -0.7302 -0.2369 20787TIP3 H227467 0.267 1.860 10.635 -1.1393 -0.4696 0.2262 20788TIP3 OH227468 8.719 10.114 9.957 0.2146 -0.8328 -0.4619 20788TIP3 H127469 8.695 10.148 9.871 -0.6030 0.6903 0.3383 20788TIP3 H227470 8.642 10.127 10.011 0.9152 -1.2169 0.6661 20789TIP3 OH227471 4.173 2.881 13.889 0.3230 0.3603 -0.3378 20789TIP3 H127472 4.137 2.794 13.904 1.6079 0.0032 0.8927 20789TIP3 H227473 4.207 2.908 13.974 2.9064 0.6504 -1.3589 20790TIP3 OH227474 2.092 10.468 12.774 0.2503 -0.6698 0.1659 20790TIP3 H127475 2.023 10.500 12.716 0.3339 0.1909 0.5215 20790TIP3 H227476 2.167 10.454 12.717 -0.3115 -1.9656 -0.2847 20791TIP3 OH227477 0.709 0.613 1.796 -0.2769 0.3574 -0.5142 20791TIP3 H127478 0.613 0.612 1.794 -0.3217 0.7994 -3.9379 20791TIP3 H227479 0.735 0.521 1.789 -0.3866 0.2029 0.8017 20792TIP3 OH227480 10.046 6.842 0.360 -0.1927 0.3886 -0.2656 20792TIP3 H127481 10.052 6.748 0.377 1.4386 0.6540 0.8834 20792TIP3 H227482 9.952 6.858 0.348 -0.9117 -0.8885 2.6601 20793TIP3 OH227483 10.892 10.145 3.718 -0.2886 -0.6070 -0.3815 20793TIP3 H127484 10.979 10.115 3.742 -0.9043 -1.0801 1.3939 20793TIP3 H227485 10.870 10.212 3.783 -0.7170 0.5235 -1.6358 20794TIP3 OH227486 3.897 2.013 13.993 -0.1761 -0.8815 -0.6287 20794TIP3 H127487 3.928 2.078 13.929 -0.1495 -0.1696 0.0991 20794TIP3 H227488 3.977 1.976 14.030 -0.1936 -1.2115 -0.9086 20795TIP3 OH227489 2.048 3.562 2.592 -0.0937 0.2941 -0.0380 20795TIP3 H127490 2.017 3.472 2.583 -1.4243 0.8451 -1.4105 20795TIP3 H227491 2.074 3.570 2.684 -0.2765 -1.3790 0.1811 20796TIP3 OH227492 9.697 11.331 1.611 -0.5514 0.5358 -0.0842 20796TIP3 H127493 9.650 11.333 1.528 -0.6986 -0.2994 -0.0294 20796TIP3 H227494 9.644 11.276 1.668 0.2489 -0.0497 0.1209 20797TIP3 OH227495 1.501 5.739 11.052 -0.0848 0.0223 0.4051 20797TIP3 H127496 1.464 5.693 11.127 1.9486 -0.3997 1.2000 20797TIP3 H227497 1.522 5.670 10.989 0.2760 0.1499 0.3846 20798TIP3 OH227498 1.495 7.366 4.679 -0.0421 -0.1651 0.6899 20798TIP3 H127499 1.550 7.442 4.665 0.6349 -0.8952 -0.8864 20798TIP3 H227500 1.477 7.366 4.773 1.1637 1.0876 0.9515 20799TIP3 OH227501 0.470 1.896 10.209 0.1513 0.4191 -0.2472 20799TIP3 H127502 0.526 1.874 10.284 0.1881 -3.8996 -1.2954 20799TIP3 H227503 0.521 1.869 10.133 -1.5744 0.6753 -1.5315 20800TIP3 OH227504 2.502 2.412 3.778 -0.3258 -0.0522 0.3602 20800TIP3 H127505 2.420 2.460 3.779 0.3619 1.1896 -0.3127 20800TIP3 H227506 2.569 2.479 3.787 0.6637 -0.8893 -0.4539 20801TIP3 OH227507 11.327 5.101 9.962 0.0641 -0.1907 0.2278 20801TIP3 H127508 11.334 5.026 9.902 -0.1539 0.4478 -0.6140 20801TIP3 H227509 11.388 5.166 9.926 0.3994 -0.0330 1.0660 20802TIP3 OH227510 8.105 4.696 12.689 0.0258 0.3544 -0.0321 20802TIP3 H127511 8.073 4.610 12.716 -0.3961 0.9698 1.5316 20802TIP3 H227512 8.066 4.710 12.602 -2.0904 0.0816 0.8177 20803TIP3 OH227513 1.772 4.474 2.056 -0.0620 0.2416 0.5795 20803TIP3 H127514 1.757 4.470 2.150 -2.4572 0.4591 0.2609 20803TIP3 H227515 1.749 4.564 2.032 0.8457 0.2892 -0.1989 20804TIP3 OH227516 11.679 2.559 0.205 -0.1436 0.5046 0.1101 20804TIP3 H127517 11.747 2.623 0.226 0.6563 -0.8352 1.8679 20804TIP3 H227518 11.716 2.475 0.230 -1.8636 -0.4531 -0.3768 20805TIP3 OH227519 11.842 8.734 1.602 -0.1838 -0.0998 -0.4288 20805TIP3 H127520 11.797 8.671 1.659 0.4686 0.1908 0.4226 20805TIP3 H227521 11.893 8.788 1.662 2.5628 -1.3836 -1.4218 20806TIP3 OH227522 10.353 7.872 3.557 0.0737 -0.3156 0.7060 20806TIP3 H127523 10.379 7.809 3.490 1.2948 -1.0483 1.8360 20806TIP3 H227524 10.270 7.839 3.590 -0.1884 -0.3341 0.0398 20807TIP3 OH227525 10.546 0.383 5.377 0.0533 -0.0760 -0.3525 20807TIP3 H127526 10.541 0.477 5.364 0.5207 -0.1047 -0.7831 20807TIP3 H227527 10.564 0.372 5.470 0.4817 0.2780 -0.3908 20808TIP3 OH227528 8.923 8.165 2.418 -0.3631 -0.2942 -1.0777 20808TIP3 H127529 8.919 8.189 2.511 -2.2615 -2.6646 -0.4396 20808TIP3 H227530 8.872 8.234 2.375 1.7558 1.6532 -0.6507 20809TIP3 OH227531 1.184 9.626 13.200 0.2377 0.0690 -0.3380 20809TIP3 H127532 1.207 9.600 13.289 0.2538 -0.2958 -0.4470 20809TIP3 H227533 1.268 9.639 13.156 0.2516 1.9124 0.1642 20810TIP3 OH227534 3.484 10.989 12.525 -0.4511 -0.1095 0.0472 20810TIP3 H127535 3.527 11.065 12.564 -2.2148 1.0984 -0.2476 20810TIP3 H227536 3.536 10.969 12.447 0.9907 -0.2819 1.0122 20811TIP3 OH227537 0.471 0.880 10.688 -0.4424 -0.5390 0.0259 20811TIP3 H127538 0.499 0.790 10.675 2.1697 0.3203 -1.0574 20811TIP3 H227539 0.552 0.928 10.707 -1.4909 1.8392 -1.0458 20812TIP3 OH227540 9.029 8.059 3.605 0.7336 0.0027 0.2456 20812TIP3 H127541 8.960 8.086 3.665 1.8351 1.5434 0.8717 20812TIP3 H227542 9.064 7.978 3.643 0.3747 0.1096 0.8020 20813TIP3 OH227543 0.573 11.955 1.206 -0.5937 -0.6594 0.0048 20813TIP3 H127544 0.505 11.940 1.272 -0.3277 -0.9084 0.2205 20813TIP3 H227545 0.586 12.050 1.206 -1.0530 -0.5922 -0.1472 20814TIP3 OH227546 8.863 0.276 12.497 -0.2144 0.4932 -0.0069 20814TIP3 H127547 8.950 0.238 12.504 -0.9055 -1.2369 -0.2027 20814TIP3 H227548 8.877 0.360 12.453 1.1324 -0.7610 -2.1650 20815TIP3 OH227549 7.919 10.753 13.849 -0.0786 0.4518 0.1583 20815TIP3 H127550 7.845 10.783 13.796 -1.0352 -0.0405 1.1770 20815TIP3 H227551 7.985 10.729 13.785 -0.9548 0.5071 -0.8025 20816TIP3 OH227552 3.045 1.615 11.486 0.0452 0.5202 0.1186 20816TIP3 H127553 2.956 1.582 11.472 0.1129 -0.6849 2.0438 20816TIP3 H227554 3.099 1.566 11.424 -0.3399 -0.5519 0.5973 20817TIP3 OH227555 8.413 10.875 11.380 -0.1656 0.3308 0.2722 20817TIP3 H127556 8.474 10.909 11.446 -2.1406 1.5396 1.5763 20817TIP3 H227557 8.339 10.841 11.430 -1.1730 0.1133 -1.2848 20818TIP3 OH227558 0.006 10.418 12.694 0.3662 0.0703 -0.3611 20818TIP3 H127559 12.188 10.384 12.735 0.1591 0.2508 -0.6186 20818TIP3 H227560 12.241 10.499 12.651 0.4996 -0.3087 -1.1724 20819TIP3 OH227561 3.214 2.896 0.685 -0.2657 -0.5452 0.3472 20819TIP3 H127562 3.151 2.968 0.696 -2.6592 -2.4121 -0.4210 20819TIP3 H227563 3.267 2.922 0.610 1.3079 1.9408 2.1308 20820TIP3 OH227564 2.134 6.034 0.532 0.3641 -0.0735 -0.2429 20820TIP3 H127565 2.173 5.961 0.580 0.1403 -0.4388 -0.6173 20820TIP3 H227566 2.203 6.101 0.530 0.7386 -0.4619 -0.3272 20821TIP3 OH227567 5.012 9.848 3.702 0.4745 0.2429 -0.0131 20821TIP3 H127568 5.002 9.892 3.618 0.3100 0.6255 0.2061 20821TIP3 H227569 5.004 9.917 3.768 1.9707 0.1753 0.2774 20822TIP3 OH227570 5.786 4.129 4.965 0.4015 -0.0307 -0.3764 20822TIP3 H127571 5.778 4.053 5.021 0.2097 0.4639 0.2737 20822TIP3 H227572 5.881 4.137 4.949 0.5338 0.3214 0.5663 20823TIP3 OH227573 4.605 3.803 9.428 0.4117 0.2113 -0.0013 20823TIP3 H127574 4.648 3.848 9.356 -1.2579 1.4278 -0.2993 20823TIP3 H227575 4.530 3.759 9.388 -1.0568 1.6385 1.0627 20824TIP3 OH227576 8.451 10.541 9.341 0.3193 0.1002 -0.2287 20824TIP3 H127577 8.389 10.612 9.353 0.1321 0.8840 -4.3799 20824TIP3 H227578 8.536 10.578 9.366 0.2101 1.8805 -2.2519 20825TIP3 OH227579 5.406 11.970 12.162 -0.3075 -0.7414 -0.1707 20825TIP3 H127580 5.318 11.933 12.152 -0.2540 -1.2584 1.0686 20825TIP3 H227581 5.391 12.065 12.169 -0.7549 -0.8082 -0.1755 20826TIP3 OH227582 5.637 2.928 0.119 -0.1192 0.6778 0.5799 20826TIP3 H127583 5.598 2.866 0.058 -1.3144 0.6216 1.3770 20826TIP3 H227584 5.724 2.891 0.138 -0.5042 -0.3327 0.4297 20827TIP3 OH227585 3.430 5.227 12.004 0.3696 0.8384 0.1558 20827TIP3 H127586 3.412 5.147 11.954 -0.0545 0.1365 1.3990 20827TIP3 H227587 3.350 5.242 12.054 0.5384 1.9173 0.1290 20828TIP3 OH227588 9.479 0.829 2.062 -0.1380 -0.4691 -0.2829 20828TIP3 H127589 9.543 0.899 2.080 -1.0155 0.3805 -0.3720 20828TIP3 H227590 9.530 0.761 2.019 0.7366 0.1452 -0.2563 20829TIP3 OH227591 7.698 2.518 13.555 -0.0712 -0.2566 -0.0969 20829TIP3 H127592 7.678 2.468 13.476 -0.6065 -0.9859 0.4849 20829TIP3 H227593 7.723 2.451 13.620 -3.5956 -0.1566 1.6093 20830TIP3 OH227594 4.977 1.279 10.625 -0.1324 0.3197 -0.2194 20830TIP3 H127595 5.040 1.257 10.694 -0.4351 0.4350 0.0959 20830TIP3 H227596 4.991 1.372 10.608 -2.1364 1.0817 1.8657 20831TIP3 OH227597 2.905 1.564 3.523 0.0652 -0.3245 0.3325 20831TIP3 H127598 2.919 1.649 3.565 -0.5526 -0.5490 1.0227 20831TIP3 H227599 2.947 1.502 3.582 -0.5191 -0.6106 0.4552 20832TIP3 OH227600 5.987 1.806 12.506 0.3032 0.1527 -0.0396 20832TIP3 H127601 5.951 1.845 12.426 1.1929 -0.0319 -0.5467 20832TIP3 H227602 5.933 1.728 12.521 0.2307 0.1003 -0.5547 20833TIP3 OH227603 5.143 4.132 1.712 0.4109 -0.0939 -0.6000 20833TIP3 H127604 5.223 4.156 1.759 0.2366 1.6546 -1.1436 20833TIP3 H227605 5.171 4.121 1.621 0.2396 -0.7139 -0.5841 20834TIP3 OH227606 4.310 7.950 12.923 0.5218 -0.4738 -0.1428 20834TIP3 H127607 4.336 7.963 13.014 -0.2029 0.0298 0.0019 20834TIP3 H227608 4.225 7.905 12.929 -0.4550 1.2161 -0.5073 20835TIP3 OH227609 6.805 11.689 0.594 0.1918 -0.8235 -0.0002 20835TIP3 H127610 6.833 11.774 0.558 -0.3142 -0.0282 1.4041 20835TIP3 H227611 6.709 11.690 0.584 0.1872 -1.2568 -0.0144 20836TIP3 OH227612 5.161 5.426 1.581 -0.2972 -0.5105 0.4573 20836TIP3 H127613 5.138 5.390 1.667 -0.9798 -0.1962 0.4090 20836TIP3 H227614 5.081 5.465 1.549 -0.2556 -1.2969 -0.6740 20837TIP3 OH227615 5.325 10.254 5.159 -0.1168 -0.4749 0.4782 20837TIP3 H127616 5.369 10.177 5.197 1.7937 0.1763 -0.3003 20837TIP3 H227617 5.298 10.306 5.235 1.5860 -0.3040 0.9992 20838TIP3 OH227618 4.740 7.978 12.501 0.0611 0.0493 0.2332 20838TIP3 H127619 4.675 7.992 12.432 -0.0106 -0.0257 0.2857 20838TIP3 H227620 4.796 8.056 12.498 -0.5003 0.4747 0.7058 20839TIP3 OH227621 0.584 12.212 12.579 0.0893 0.1321 -0.3415 20839TIP3 H127622 0.568 12.236 12.488 -1.1854 0.4603 -0.0398 20839TIP3 H227623 0.501 12.228 12.624 0.5075 -0.6300 0.7554 20840TIP3 OH227624 6.342 9.428 4.152 -0.6172 0.0206 -0.1910 20840TIP3 H127625 6.421 9.375 4.164 0.6951 1.8893 -0.0574 20840TIP3 H227626 6.309 9.403 4.066 2.0388 1.4423 -1.7850 20841TIP3 OH227627 1.774 1.334 12.977 -0.6512 -0.2862 -0.0564 20841TIP3 H127628 1.768 1.381 12.894 -0.9006 0.1166 0.1844 20841TIP3 H227629 1.690 1.352 13.020 0.2630 1.2717 1.2096 20842TIP3 OH227630 3.243 8.577 14.201 0.1334 -0.0213 -0.1131 20842TIP3 H127631 3.163 8.539 0.005 -0.9086 1.6818 -0.4779 20842TIP3 H227632 3.262 8.521 14.125 -0.4753 -0.6858 0.2074 20843TIP3 OH227633 11.075 10.420 0.624 0.6346 0.2756 -0.1569 20843TIP3 H127634 11.130 10.453 0.553 2.4188 0.1879 1.1167 20843TIP3 H227635 10.990 10.462 0.611 1.1141 0.7696 -1.9340 20844TIP3 OH227636 1.940 4.243 13.392 0.1029 0.6065 0.7548 20844TIP3 H127637 1.926 4.191 13.471 -0.4416 0.4674 0.5705 20844TIP3 H227638 1.994 4.187 13.336 -1.2456 -0.1600 0.1758 20845TIP3 OH227639 1.168 11.122 4.582 -0.0601 -0.3199 -0.3303 20845TIP3 H127640 1.142 11.100 4.672 1.1711 1.1170 0.4192 20845TIP3 H227641 1.262 11.104 4.580 0.2210 1.0974 -0.8396 20846TIP3 OH227642 5.609 2.474 4.724 0.0407 0.8015 0.0573 20846TIP3 H127643 5.629 2.487 4.631 0.2428 0.9879 0.1269 20846TIP3 H227644 5.651 2.390 4.746 -0.9371 0.2014 -0.2955 20847TIP3 OH227645 5.000 0.641 2.375 -0.1115 0.2110 0.4386 20847TIP3 H127646 4.925 0.609 2.324 0.0203 1.9349 -0.9654 20847TIP3 H227647 5.074 0.590 2.343 -0.5586 -1.1900 1.5133 20848TIP3 OH227648 3.509 11.214 9.187 0.1391 0.2223 -0.1420 20848TIP3 H127649 3.496 11.194 9.094 0.8447 2.1257 -0.6823 20848TIP3 H227650 3.540 11.304 9.188 -0.3983 0.4235 1.9992 20849TIP3 OH227651 9.119 1.140 2.936 -0.4252 -0.2234 0.0035 20849TIP3 H127652 9.171 1.212 2.899 2.3377 -1.3374 1.4076 20849TIP3 H227653 9.079 1.098 2.860 0.5051 0.9032 -1.1561 20850TIP3 OH227654 11.537 4.533 11.810 0.9031 -0.4052 0.0552 20850TIP3 H127655 11.480 4.609 11.819 2.8270 1.3051 -1.5257 20850TIP3 H227656 11.481 4.466 11.769 -0.6412 0.3255 0.8939 20851TIP3 OH227657 5.088 7.355 13.013 -0.5082 0.1284 -0.6638 20851TIP3 H127658 5.132 7.370 13.096 2.1120 0.6410 -2.0273 20851TIP3 H227659 5.092 7.260 13.000 -0.3310 0.1113 -0.4901 20852TIP3 OH227660 6.955 8.776 0.485 -0.2345 -0.3984 0.1270 20852TIP3 H127661 6.920 8.760 0.573 -0.3869 -0.2309 0.0989 20852TIP3 H227662 6.904 8.850 0.452 0.6646 0.3530 0.3753 20853TIP3 OH227663 7.506 5.353 8.663 -0.0599 -0.1773 0.2723 20853TIP3 H127664 7.505 5.418 8.592 -2.1892 -0.4265 0.0126 20853TIP3 H227665 7.443 5.286 8.635 0.8487 -1.5268 1.3137 20854TIP3 OH227666 6.980 8.138 3.170 0.2519 -0.7075 -0.0759 20854TIP3 H127667 6.949 8.224 3.141 1.0415 -0.2836 0.3167 20854TIP3 H227668 7.017 8.099 3.091 -1.9200 -1.5493 -0.7541 20855TIP3 OH227669 1.500 8.204 3.826 0.0653 0.5471 0.2098 20855TIP3 H127670 1.496 8.286 3.876 0.8409 0.6396 0.1362 20855TIP3 H227671 1.510 8.232 3.735 -0.1890 0.3734 0.1285 20856TIP3 OH227672 2.415 3.634 10.144 -0.1955 -0.3544 0.1895 20856TIP3 H127673 2.373 3.615 10.228 -0.5137 -1.7014 -0.2552 20856TIP3 H227674 2.404 3.729 10.133 3.0862 0.6531 3.3946 20857TIP3 OH227675 9.125 0.177 9.990 -0.0989 0.8440 -0.5678 20857TIP3 H127676 9.070 0.250 10.019 -4.9485 -1.3879 -2.9722 20857TIP3 H227677 9.134 0.121 10.068 -2.1475 0.8664 -0.2709 20858TIP3 OH227678 9.990 11.661 4.214 -0.7867 0.0187 -0.5642 20858TIP3 H127679 9.926 11.665 4.285 0.9444 -1.4013 1.2058 20858TIP3 H227680 10.035 11.746 4.218 -2.7194 1.1921 -2.0909 20859TIP3 OH227681 0.102 2.044 9.349 -0.8775 0.5603 0.3708 20859TIP3 H127682 0.053 2.125 9.339 -1.4267 0.1396 -0.4970 20859TIP3 H227683 0.101 2.005 9.262 1.0116 0.5293 0.3299 20860TIP3 OH227684 6.664 7.668 11.846 -0.4118 0.1483 -0.2857 20860TIP3 H127685 6.702 7.750 11.876 0.8069 -0.2234 -0.7788 20860TIP3 H227686 6.661 7.613 11.924 1.2019 -0.2316 -0.4548 20861TIP3 OH227687 0.251 11.212 4.703 0.2666 0.0777 0.0529 20861TIP3 H127688 0.171 11.251 4.666 0.3440 1.6477 1.4095 20861TIP3 H227689 0.303 11.287 4.731 2.1565 -0.9336 -0.6091 20862TIP3 OH227690 11.130 3.279 12.218 0.4779 -0.0997 0.0695 20862TIP3 H127691 11.197 3.256 12.152 0.9924 -0.0141 0.5576 20862TIP3 H227692 11.052 3.299 12.166 0.8116 -0.2602 -0.5085 20863TIP3 OH227693 4.245 10.102 1.963 -0.4890 -0.1537 0.0675 20863TIP3 H127694 4.311 10.122 1.897 0.2482 0.5358 0.9849 20863TIP3 H227695 4.165 10.144 1.931 -0.7378 -1.6602 -1.4565 20864TIP3 OH227696 5.765 3.726 3.450 -0.3331 0.3054 -0.2873 20864TIP3 H127697 5.703 3.764 3.387 1.0728 0.6809 -1.5160 20864TIP3 H227698 5.714 3.663 3.500 -1.9740 1.4667 -0.4343 20865TIP3 OH227699 3.998 4.970 3.264 -0.0270 0.3061 1.0176 20865TIP3 H127700 4.038 4.884 3.250 0.6765 0.8490 -0.4763 20865TIP3 H227701 3.911 4.951 3.300 1.1137 -0.9297 3.3365 20866TIP3 OH227702 6.495 12.001 8.931 0.2525 0.0683 0.2098 20866TIP3 H127703 6.459 11.979 8.845 0.5361 -0.5754 0.2440 20866TIP3 H227704 6.585 12.030 8.912 0.2455 0.1294 0.2689 20867TIP3 OH227705 2.190 10.278 3.297 0.1040 0.1779 -0.2918 20867TIP3 H127706 2.209 10.233 3.380 0.3391 -1.1265 -1.0147 20867TIP3 H227707 2.253 10.240 3.235 -1.1211 -0.0648 -1.4270 20868TIP3 OH227708 9.523 10.010 13.107 0.2678 0.2823 0.0929 20868TIP3 H127709 9.547 10.082 13.164 -1.4375 0.1247 1.0622 20868TIP3 H227710 9.483 9.945 13.165 -0.0209 -0.5887 -1.0401 20869TIP3 OH227711 10.240 10.366 0.324 -0.4861 -0.2649 0.6822 20869TIP3 H127712 10.243 10.271 0.332 0.6656 -0.1784 1.3891 20869TIP3 H227713 10.331 10.392 0.308 -0.8467 0.6914 0.0623 20870TIP3 OH227714 12.131 11.641 10.270 -0.0133 -0.2764 0.2083 20870TIP3 H127715 12.166 11.730 10.265 2.1513 -1.1185 -0.9735 20870TIP3 H227716 12.037 11.653 10.285 0.2226 2.1867 0.1396 20871TIP3 OH227717 4.452 8.570 4.747 0.1374 0.0945 -0.1703 20871TIP3 H127718 4.523 8.634 4.744 -1.0578 1.5118 0.6051 20871TIP3 H227719 4.469 8.518 4.825 0.3505 0.3824 -0.0247 20872TIP3 OH227720 7.815 11.938 0.728 0.0686 0.6164 -0.5973 20872TIP3 H127721 7.781 11.868 0.784 0.2740 0.6758 -0.4001 20872TIP3 H227722 7.736 11.984 0.698 -0.3564 -1.5881 -3.2815 20873TIP3 OH227723 5.842 5.456 13.860 0.3281 0.1950 0.4053 20873TIP3 H127724 5.760 5.470 13.813 0.8270 -0.6104 -0.7640 20873TIP3 H227725 5.826 5.378 13.913 0.6399 -0.6027 -0.6325 20874TIP3 OH227726 0.283 8.052 13.002 0.1073 -0.1277 -0.0366 20874TIP3 H127727 0.212 8.031 12.941 -2.6219 -2.5734 3.5663 20874TIP3 H227728 0.341 7.976 12.997 -0.2493 -0.4440 0.5072 20875TIP3 OH227729 0.034 3.013 13.450 0.7255 -0.4592 -0.5299 20875TIP3 H127730 0.093 3.031 13.523 1.8961 0.8964 -1.7149 20875TIP3 H227731 0.012 3.100 13.416 -0.6703 -1.0155 -1.1176 20876TIP3 OH227732 1.763 7.776 4.775 0.7290 -0.0916 0.4370 20876TIP3 H127733 1.734 7.708 4.715 -0.0735 0.9457 -0.3945 20876TIP3 H227734 1.857 7.760 4.786 0.6061 -1.1567 0.0546 20877TIP3 OH227735 2.024 8.717 13.221 0.2269 -0.3315 0.3398 20877TIP3 H127736 1.964 8.647 13.245 1.3475 -0.8956 1.6812 20877TIP3 H227737 2.041 8.704 13.128 0.7238 -2.1290 0.6479 20878TIP3 OH227738 2.850 3.340 5.303 -0.1196 -0.0015 0.5336 20878TIP3 H127739 2.758 3.350 5.328 0.0298 0.0668 1.0618 20878TIP3 H227740 2.898 3.338 5.386 0.3277 -0.3248 0.2739 20879TIP3 OH227741 0.528 9.668 13.955 -0.2024 -0.2000 0.0123 20879TIP3 H127742 0.613 9.685 13.916 0.7362 0.0612 2.0189 20879TIP3 H227743 0.530 9.575 13.979 -1.2022 -0.6458 -1.5031 20880TIP3 OH227744 7.354 7.827 4.541 0.5101 0.1438 -0.8913 20880TIP3 H127745 7.373 7.883 4.616 -0.5524 -1.6603 0.8254 20880TIP3 H227746 7.265 7.850 4.515 -0.0698 -0.9440 0.0569 20881TIP3 OH227747 1.781 5.065 0.630 -0.2934 0.0435 -0.4216 20881TIP3 H127748 1.809 5.092 0.542 -0.9439 0.4503 -0.5118 20881TIP3 H227749 1.744 5.145 0.668 0.3272 -0.0343 0.3645 20882TIP3 OH227750 12.134 9.353 13.764 0.5149 -0.0660 -0.0820 20882TIP3 H127751 12.143 9.262 13.736 3.7591 0.1307 -0.0001 20882TIP3 H227752 12.044 9.359 13.796 -0.1298 -2.9430 -1.0464 20883TIP3 OH227753 1.631 2.575 2.763 -0.1773 -0.3044 0.5402 20883TIP3 H127754 1.709 2.529 2.795 0.5662 1.1099 0.8814 20883TIP3 H227755 1.597 2.520 2.693 1.3845 -0.7559 0.0975 20884TIP3 OH227756 1.336 5.180 10.300 -0.5491 0.0787 -0.2107 20884TIP3 H127757 1.415 5.131 10.322 -0.1978 0.2244 -1.0777 20884TIP3 H227758 1.334 5.178 10.204 -1.9840 -0.5206 -0.1837 20885TIP3 OH227759 3.943 7.783 0.425 -0.0096 0.0087 -0.1928 20885TIP3 H127760 4.019 7.754 0.374 1.2020 0.1715 1.4385 20885TIP3 H227761 3.952 7.738 0.509 -1.4250 0.4773 0.2443 20886TIP3 OH227762 0.892 4.406 9.172 0.1691 0.3535 0.5179 20886TIP3 H127763 0.941 4.410 9.090 -0.5242 1.6401 0.1379 20886TIP3 H227764 0.804 4.380 9.146 -0.6092 2.7050 0.5306 20887TIP3 OH227765 4.900 5.034 10.939 -0.2176 0.0834 -0.3477 20887TIP3 H127766 4.915 5.104 11.002 -0.5840 1.1544 -1.4122 20887TIP3 H227767 4.826 4.984 10.976 2.0321 -1.7634 2.0202 20888TIP3 OH227768 0.070 10.666 3.766 -0.8988 0.3153 0.2648 20888TIP3 H127769 0.041 10.667 3.675 0.3069 1.9414 -0.1478 20888TIP3 H227770 0.141 10.601 3.767 -0.4231 0.8183 -0.1389 20889TIP3 OH227771 3.042 2.851 1.001 0.0345 -0.6936 -0.4185 20889TIP3 H127772 2.994 2.923 0.960 -0.8015 -0.3273 1.1335 20889TIP3 H227773 2.975 2.785 1.019 0.6860 -1.5955 -1.2142 20890TIP3 OH227774 3.412 8.873 1.783 0.3578 0.1600 -0.1670 20890TIP3 H127775 3.442 8.831 1.702 0.9981 0.6555 -0.2027 20890TIP3 H227776 3.318 8.857 1.786 0.4511 -0.4889 -0.6385 20891TIP3 OH227777 12.172 6.307 3.884 -0.7745 -0.1668 -0.7490 20891TIP3 H127778 12.098 6.350 3.927 0.4110 0.3897 0.8512 20891TIP3 H227779 12.164 6.215 3.911 0.3061 0.2829 1.3123 20892TIP3 OH227780 4.239 3.714 0.022 0.3221 0.2667 0.5395 20892TIP3 H127781 4.281 3.647 0.075 0.3968 0.2766 0.4940 20892TIP3 H227782 4.206 3.778 0.085 -1.9972 -1.0545 0.7692 20893TIP3 OH227783 3.744 3.257 11.515 0.2135 0.4763 0.9394 20893TIP3 H127784 3.714 3.166 11.515 1.3298 0.0740 -0.1301 20893TIP3 H227785 3.780 3.271 11.603 -1.4636 0.4351 1.6633 20894TIP3 OH227786 11.474 8.708 11.731 -0.1810 -0.5297 0.0189 20894TIP3 H127787 11.391 8.739 11.695 0.8406 0.6765 -1.4055 20894TIP3 H227788 11.464 8.717 11.826 -1.6917 -0.4874 -0.1211 20895TIP3 OH227789 12.139 0.129 3.154 -0.1839 -1.0664 -0.3937 20895TIP3 H127790 12.203 0.079 3.206 0.2865 0.6135 0.7484 20895TIP3 H227791 12.186 0.151 3.074 0.4161 -0.5113 0.1008 20896TIP3 OH227792 3.094 3.520 0.401 0.5574 -0.3142 -0.0648 20896TIP3 H127793 3.063 3.495 0.314 -0.0802 -0.7962 0.2916 20896TIP3 H227794 3.109 3.437 0.446 -1.1324 -0.1234 0.9747 20897TIP3 OH227795 2.387 11.016 0.255 0.1571 0.1426 -0.4966 20897TIP3 H127796 2.333 11.088 0.222 -1.3896 -0.8770 -0.3183 20897TIP3 H227797 2.334 10.938 0.240 1.7049 -0.9544 -0.5039 20898TIP3 OH227798 9.287 8.236 11.132 0.0049 0.5630 -0.0074 20898TIP3 H127799 9.209 8.243 11.189 0.2476 0.5340 0.3324 20898TIP3 H227800 9.258 8.182 11.059 -0.9560 2.3393 -1.0218 20899TIP3 OH227801 7.031 6.630 11.375 0.2044 -0.6259 -0.0544 20899TIP3 H127802 7.032 6.584 11.459 -3.1883 1.0480 1.1331 20899TIP3 H227803 7.027 6.723 11.399 -2.0681 -0.1349 -1.9379 20900TIP3 OH227804 8.147 8.345 2.882 -0.4258 0.1407 -0.1627 20900TIP3 H127805 8.191 8.418 2.838 -1.1337 -0.5258 -2.1030 20900TIP3 H227806 8.063 8.337 2.837 -0.8954 -1.0546 0.8693 20901TIP3 OH227807 7.377 11.196 4.724 -0.6246 0.1241 0.2080 20901TIP3 H127808 7.432 11.263 4.765 -1.3543 0.5353 0.5286 20901TIP3 H227809 7.373 11.223 4.632 -0.7416 0.4092 0.2934 20902TIP3 OH227810 11.271 4.647 0.995 0.8220 0.4630 -0.1980 20902TIP3 H127811 11.347 4.590 0.988 -0.0104 -0.4913 -2.3873 20902TIP3 H227812 11.231 4.623 1.079 0.9266 -1.6694 -0.6943 20903TIP3 OH227813 1.920 3.420 11.875 0.3515 0.2373 0.0986 20903TIP3 H127814 2.006 3.381 11.890 -0.1538 -1.5099 -1.2633 20903TIP3 H227815 1.878 3.363 11.812 -1.1792 2.0214 -0.5988 20904TIP3 OH227816 10.343 7.879 9.351 -0.4927 -0.1977 0.8094 20904TIP3 H127817 10.326 7.954 9.294 1.2052 -0.3935 -0.0341 20904TIP3 H227818 10.374 7.917 9.433 0.7997 0.0550 0.2284 20905TIP3 OH227819 7.270 2.475 11.274 -0.0005 -0.3820 -0.1395 20905TIP3 H127820 7.186 2.441 11.307 0.4444 -0.6733 0.7438 20905TIP3 H227821 7.254 2.568 11.258 0.6324 0.7598 4.4024 20906TIP3 OH227822 0.093 1.472 9.641 -0.0718 0.2820 0.3443 20906TIP3 H127823 0.070 1.413 9.713 -0.4173 1.0543 0.8904 20906TIP3 H227824 0.153 1.422 9.586 -2.7587 -1.7547 -0.9750 20907TIP3 OH227825 4.270 5.211 0.235 -0.3978 0.0726 0.6531 20907TIP3 H127826 4.294 5.131 0.281 -1.1418 -0.3222 0.3682 20907TIP3 H227827 4.180 5.228 0.262 -0.0363 1.1785 1.2177 20908TIP3 OH227828 10.024 2.190 11.221 0.5199 -0.4215 -0.8937 20908TIP3 H127829 10.008 2.135 11.144 -1.7431 0.1746 -0.9124 20908TIP3 H227830 9.968 2.154 11.289 1.1339 0.1754 -0.0498 20909TIP3 OH227831 11.652 4.383 11.450 -0.5811 -0.1146 -0.3035 20909TIP3 H127832 11.607 4.421 11.526 -0.1102 -0.4084 0.1342 20909TIP3 H227833 11.595 4.312 11.421 -0.2284 -0.7438 0.4961 20910TIP3 OH227834 2.791 10.915 1.171 -0.6558 0.0371 -0.1602 20910TIP3 H127835 2.833 10.863 1.240 1.2729 0.7174 -0.7502 20910TIP3 H227836 2.762 10.994 1.216 2.1043 1.2586 -0.3078 20911TIP3 OH227837 11.971 0.387 0.713 -0.1761 0.2646 -0.2672 20911TIP3 H127838 12.025 0.337 0.775 0.3878 0.3722 -0.6589 20911TIP3 H227839 11.932 0.320 0.656 0.7250 0.2582 -0.9082 20912TIP3 OH227840 10.448 4.816 12.676 -0.0526 -0.1866 0.4733 20912TIP3 H127841 10.514 4.885 12.670 -1.0548 0.6927 -1.1334 20912TIP3 H227842 10.478 4.760 12.747 0.6743 2.0229 2.0035 20913TIP3 OH227843 11.875 4.179 4.806 0.2435 0.7356 0.2788 20913TIP3 H127844 11.811 4.108 4.817 1.0318 -0.0215 0.0586 20913TIP3 H227845 11.867 4.230 4.887 0.1363 0.0049 0.7401 20914TIP3 OH227846 1.538 9.258 12.005 -0.3534 0.2622 0.5368 20914TIP3 H127847 1.601 9.306 12.058 1.7994 -1.9981 0.2147 20914TIP3 H227848 1.544 9.298 11.918 1.6548 -0.6582 0.1872 20915TIP3 OH227849 5.697 2.162 5.612 -0.1998 -0.3117 -0.6060 20915TIP3 H127850 5.602 2.162 5.601 -0.4084 0.1418 0.8830 20915TIP3 H227851 5.732 2.185 5.527 -1.4531 0.1091 -1.0214 20916TIP3 OH227852 6.274 0.661 4.784 -0.7320 -0.3482 -0.0285 20916TIP3 H127853 6.286 0.581 4.835 1.4017 -0.3452 -0.4455 20916TIP3 H227854 6.333 0.724 4.825 -1.8701 0.8221 -0.1434 20917TIP3 OH227855 9.684 9.883 12.629 0.4111 0.4968 -0.8005 20917TIP3 H127856 9.668 9.861 12.720 2.0257 -0.7350 -0.7583 20917TIP3 H227857 9.780 9.891 12.623 0.4523 -0.7674 -2.6316 20918TIP3 OH227858 3.306 9.186 12.043 -0.8002 0.1928 -0.2111 20918TIP3 H127859 3.285 9.094 12.031 0.2371 0.1957 -2.7123 20918TIP3 H227860 3.226 9.233 12.017 -0.5300 0.0143 -1.4408 20919TIP3 OH227861 1.656 4.438 9.916 0.1064 -0.0231 0.0986 20919TIP3 H127862 1.712 4.382 9.863 0.4172 1.2979 -1.0238 20919TIP3 H227863 1.570 4.436 9.873 -0.5683 -1.4966 1.4234 20920TIP3 OH227864 3.762 1.237 5.398 0.6505 -0.3036 -0.2061 20920TIP3 H127865 3.749 1.160 5.342 0.1372 -0.2530 -0.1608 20920TIP3 H227866 3.814 1.204 5.471 -0.8715 -1.0007 0.6207 20921TIP3 OH227867 0.073 6.452 0.821 0.6696 -0.4293 0.1455 20921TIP3 H127868 0.150 6.445 0.765 -1.1807 -0.0010 -2.6360 20921TIP3 H227869 0.037 6.363 0.824 0.0460 -0.1971 -0.4318 20922TIP3 OH227870 11.959 9.185 11.078 0.2517 0.2435 -0.0832 20922TIP3 H127871 11.959 9.090 11.088 -0.4178 0.0703 -1.4144 20922TIP3 H227872 11.983 9.200 10.986 -3.0295 1.1514 -0.9511 20923TIP3 OH227873 7.376 2.386 3.927 -0.2093 -0.3348 -0.2003 20923TIP3 H127874 7.429 2.319 3.884 3.3805 1.8493 0.3288 20923TIP3 H227875 7.395 2.374 4.020 -1.0349 0.2428 0.0481 20924TIP3 OH227876 7.893 1.050 4.866 0.2538 0.0820 -0.5456 20924TIP3 H127877 7.824 1.096 4.915 0.8835 1.5667 -0.9867 20924TIP3 H227878 7.908 0.970 4.916 -2.5285 -0.8651 -1.0039 20925TIP3 OH227879 5.540 3.921 13.135 -0.1080 -0.5046 -0.1177 20925TIP3 H127880 5.517 3.983 13.065 0.5377 0.4175 0.4605 20925TIP3 H227881 5.484 3.845 13.119 0.2760 -0.4600 -1.8440 20926TIP3 OH227882 8.515 0.191 10.141 -0.2305 -0.4760 -0.0099 20926TIP3 H127883 8.523 0.096 10.133 0.1995 -0.3874 -0.6974 20926TIP3 H227884 8.459 0.217 10.068 -0.3478 -0.1997 0.1766 20927TIP3 OH227885 6.054 6.964 9.747 0.9321 0.2037 0.1216 20927TIP3 H127886 6.033 6.901 9.816 -3.2493 -0.2617 -1.3158 20927TIP3 H227887 6.028 6.920 9.666 0.2938 2.8322 -1.1950 20928TIP3 OH227888 0.920 5.963 3.058 -0.1576 0.4626 0.3923 20928TIP3 H127889 0.901 5.902 2.987 -1.5339 1.6888 -0.3296 20928TIP3 H227890 0.885 5.921 3.136 -0.9778 0.2627 -0.0778 20929TIP3 OH227891 7.758 8.815 9.617 -0.1131 0.2868 0.6026 20929TIP3 H127892 7.730 8.890 9.669 0.2790 1.5457 -0.9284 20929TIP3 H227893 7.689 8.803 9.552 0.1293 -0.2783 0.4457 20930TIP3 OH227894 2.495 1.933 0.527 -0.1572 -0.7547 0.4148 20930TIP3 H127895 2.525 1.908 0.439 0.6127 -3.1852 1.2749 20930TIP3 H227896 2.400 1.917 0.525 -0.1510 -0.7671 0.0215 20931TIP3 OH227897 6.648 5.633 11.132 0.0989 -0.5630 -0.0174 20931TIP3 H127898 6.668 5.716 11.088 1.4249 -0.1727 1.2607 20931TIP3 H227899 6.553 5.637 11.149 0.3159 1.2035 1.0191 20932TIP3 OH227900 10.643 3.267 2.297 0.6271 -0.2778 -0.0194 20932TIP3 H127901 10.667 3.352 2.262 0.4834 0.0080 0.5682 20932TIP3 H227902 10.723 3.214 2.291 0.6113 -0.2292 -0.7443 20933TIP3 OH227903 5.246 1.698 10.889 0.1405 -0.1822 0.2178 20933TIP3 H127904 5.337 1.673 10.876 0.4669 0.1892 1.6223 20933TIP3 H227905 5.224 1.666 10.976 -1.5306 -1.5108 -0.6098 20934TIP3 OH227906 0.996 4.907 1.370 0.1391 -0.0087 0.4070 20934TIP3 H127907 1.023 4.983 1.422 -0.9425 0.3211 0.5325 20934TIP3 H227908 1.077 4.872 1.334 1.4504 -2.0432 4.6731 20935TIP3 OH227909 2.092 5.798 4.791 0.6164 0.9532 -0.7195 20935TIP3 H127910 2.038 5.874 4.810 0.0629 0.7552 -1.4544 20935TIP3 H227911 2.089 5.746 4.871 -0.3062 0.9349 -0.7580 20936TIP3 OH227912 2.547 11.099 2.261 0.3726 -0.1594 -0.6534 20936TIP3 H127913 2.504 11.164 2.316 0.8082 0.8255 -1.4531 20936TIP3 H227914 2.619 11.146 2.218 1.4525 -1.4406 -0.3468 20937TIP3 OH227915 5.354 9.422 13.391 -0.3045 -0.0934 -0.2387 20937TIP3 H127916 5.374 9.341 13.344 -0.9069 -0.7096 0.5405 20937TIP3 H227917 5.385 9.491 13.333 0.1215 -0.8726 -0.9714 20938TIP3 OH227918 5.468 7.739 0.118 0.6339 0.3275 0.3323 20938TIP3 H127919 5.473 7.746 0.213 -0.8327 -0.7547 0.5152 20938TIP3 H227920 5.423 7.819 0.090 -0.1039 0.0311 0.6734 20939TIP3 OH227921 2.782 7.825 0.346 0.3132 -0.2148 -0.2859 20939TIP3 H127922 2.814 7.868 0.266 -0.5142 -0.4234 -0.7395 20939TIP3 H227923 2.860 7.818 0.401 0.6205 1.2398 -0.4778 20940TIP3 OH227924 10.451 8.768 4.279 0.0433 0.2455 -0.2586 20940TIP3 H127925 10.472 8.834 4.344 2.0496 1.9318 -2.4493 20940TIP3 H227926 10.530 8.714 4.273 -1.0411 -1.5199 0.4411 20941TIP3 OH227927 2.573 7.787 11.419 -0.0887 0.6832 -0.7000 20941TIP3 H127928 2.661 7.750 11.417 -0.4858 -0.2513 -1.6835 20941TIP3 H227929 2.562 7.818 11.509 1.0371 0.3113 -0.4198 20942TIP3 OH227930 11.680 3.679 13.999 -0.2815 -0.1772 -0.1635 20942TIP3 H127931 11.593 3.649 13.972 0.2320 -0.3271 -1.8091 20942TIP3 H227932 11.704 3.745 13.933 0.1896 1.0918 1.2079 20943TIP3 OH227933 11.977 1.203 11.612 -0.3396 0.2828 0.1929 20943TIP3 H127934 12.053 1.180 11.558 -0.4345 -0.3829 0.3447 20943TIP3 H227935 11.926 1.262 11.556 -0.2360 -0.0810 -0.2936 20944TIP3 OH227936 1.843 5.551 10.337 -0.5726 -0.8259 1.3698 20944TIP3 H127937 1.868 5.600 10.416 -2.4342 1.3651 0.7098 20944TIP3 H227938 1.882 5.599 10.265 0.3491 -2.2888 0.8511 20945TIP3 OH227939 2.584 9.040 10.897 -0.2359 0.0693 0.5747 20945TIP3 H127940 2.534 9.086 10.965 0.5291 -0.4592 1.5300 20945TIP3 H227941 2.522 8.979 10.858 -1.3494 2.0518 -0.9085 20946TIP3 OH227942 6.799 3.951 3.359 0.4829 -0.2548 -0.1863 20946TIP3 H127943 6.838 3.881 3.411 0.6879 1.9548 2.9350 20946TIP3 H227944 6.837 4.031 3.395 -2.3147 1.6535 -1.1656 20947TIP3 OH227945 5.961 1.568 0.251 0.3238 0.2809 -0.1693 20947TIP3 H127946 6.036 1.517 0.281 0.8626 0.1729 -1.6328 20947TIP3 H227947 5.998 1.653 0.226 -0.1158 0.3999 -0.4342 20948TIP3 OH227948 8.582 4.109 3.055 0.4781 0.3545 0.0867 20948TIP3 H127949 8.617 4.020 3.060 -1.1560 -0.2823 2.4559 20948TIP3 H227950 8.602 4.139 2.967 -0.0030 -2.8435 -1.2279 20949TIP3 OH227951 3.526 5.475 10.841 -0.5912 0.4997 -0.4227 20949TIP3 H127952 3.452 5.530 10.865 0.2285 0.9115 1.3592 20949TIP3 H227953 3.489 5.388 10.829 -1.4922 0.8796 -0.4402 20950TIP3 OH227954 10.887 0.022 0.783 -0.0476 -0.0034 0.1534 20950TIP3 H127955 10.911 0.096 0.839 2.9973 -0.5515 -0.2415 20950TIP3 H227956 10.876 12.210 0.843 0.1168 0.0906 0.2990 20951TIP3 OH227957 11.867 5.050 12.955 0.0741 0.0994 -0.8189 20951TIP3 H127958 11.852 5.144 12.945 -1.2063 0.4509 2.9117 20951TIP3 H227959 11.958 5.043 12.984 -0.1450 0.3208 -0.0586 20952TIP3 OH227960 2.765 3.601 13.918 0.4311 0.2899 0.5532 20952TIP3 H127961 2.805 3.682 13.885 -1.1974 0.7065 -0.5201 20952TIP3 H227962 2.679 3.628 13.951 0.3844 -0.8056 1.3824 20953TIP3 OH227963 3.587 7.504 11.928 -0.0338 0.1711 0.4147 20953TIP3 H127964 3.615 7.503 11.836 1.5956 -0.8033 0.8664 20953TIP3 H227965 3.492 7.515 11.925 0.0824 1.0523 -1.3470 20954TIP3 OH227966 4.850 7.140 11.438 -0.3413 -0.0952 -0.2105 20954TIP3 H127967 4.809 7.224 11.457 -2.3265 -1.1129 0.2811 20954TIP3 H227968 4.934 7.163 11.398 -1.1833 2.1064 -0.8779 20955TIP3 OH227969 9.946 3.025 1.757 0.1551 -0.4078 -0.2616 20955TIP3 H127970 10.038 3.022 1.781 0.8572 1.9864 -2.3101 20955TIP3 H227971 9.943 2.996 1.666 -0.8305 1.2393 -0.7964 20956TIP3 OH227972 4.893 2.665 12.895 -0.4481 -0.0163 -0.8180 20956TIP3 H127973 4.985 2.652 12.918 -0.1992 1.7886 -0.6041 20956TIP3 H227974 4.876 2.603 12.824 0.8640 -0.5321 -0.7003 20957TIP3 OH227975 12.180 1.584 2.298 0.0871 -0.7574 -0.0272 20957TIP3 H127976 12.085 1.581 2.307 0.0087 -0.9864 -0.8340 20957TIP3 H227977 12.207 1.493 2.289 0.3142 -0.6639 -0.3525 20958TIP3 OH227978 10.940 6.378 1.606 -0.3894 -0.4280 0.1260 20958TIP3 H127979 10.877 6.313 1.636 0.9236 -0.6333 2.7089 20958TIP3 H227980 10.994 6.331 1.543 -0.1748 -1.5483 1.1084 20959TIP3 OH227981 3.731 11.561 5.870 -0.0111 0.4684 -0.5795 20959TIP3 H127982 3.720 11.655 5.856 -0.5466 0.2503 -1.7231 20959TIP3 H227983 3.652 11.533 5.917 -1.0536 0.1668 -2.4495 20960TIP3 OH227984 5.377 11.170 13.285 0.8134 1.1343 -0.1030 20960TIP3 H127985 5.333 11.162 13.200 1.3326 1.7610 -0.4494 20960TIP3 H227986 5.317 11.222 13.338 0.4298 0.6328 -0.0434 20961TIP3 OH227987 11.563 4.811 1.776 -0.0510 0.3488 -0.3304 20961TIP3 H127988 11.623 4.854 1.837 0.6011 -1.1626 0.1461 20961TIP3 H227989 11.491 4.873 1.766 1.1379 1.8048 -0.1923 20962TIP3 OH227990 0.608 5.784 11.930 0.1716 -0.1108 -0.9326 20962TIP3 H127991 0.656 5.816 11.854 -1.4060 0.8338 -1.5916 20962TIP3 H227992 0.628 5.847 11.999 2.2383 -1.4083 -0.2765 20963TIP3 OH227993 1.380 5.409 2.232 -0.0696 -1.0370 -0.4561 20963TIP3 H127994 1.378 5.491 2.281 2.3328 -0.9950 -0.3047 20963TIP3 H227995 1.308 5.358 2.268 -0.7239 0.4525 0.4339 20964TIP3 OH227996 11.523 4.551 9.441 0.1330 0.0170 -0.1050 20964TIP3 H127997 11.514 4.640 9.408 0.4011 -0.4142 -1.4328 20964TIP3 H227998 11.617 4.541 9.457 0.0014 0.2338 0.8780 20965TIP3 OH227999 3.751 6.281 0.388 -0.1656 -0.5348 -0.3277 20965TIP3 H128000 3.783 6.284 0.298 0.3188 -0.4239 -0.1529 20965TIP3 H228001 3.709 6.195 0.395 1.4734 -1.3711 -0.1068 20966TIP3 OH228002 8.897 2.798 11.413 0.4466 -0.1882 -0.9521 20966TIP3 H128003 8.852 2.775 11.332 -0.2456 -1.2232 -0.2911 20966TIP3 H228004 8.987 2.768 11.399 0.3686 -0.2142 -1.4025 20967TIP3 OH228005 6.459 0.254 2.424 -0.5542 0.1744 0.3702 20967TIP3 H128006 6.365 0.269 2.433 -0.6748 0.8177 -1.5416 20967TIP3 H228007 6.476 0.265 2.331 1.5655 0.9327 0.7948 20968TIP3 OH228008 5.836 9.037 1.059 0.0305 -0.0397 0.4690 20968TIP3 H128009 5.811 9.062 0.970 -0.4216 -0.4127 0.4841 20968TIP3 H228010 5.868 9.118 1.099 -0.5974 0.3227 0.2506 20969TIP3 OH228011 9.056 1.041 0.968 -0.2562 0.2520 0.2853 20969TIP3 H128012 9.044 0.971 1.033 0.3503 0.7907 0.9861 20969TIP3 H228013 9.150 1.058 0.968 -0.1709 -0.0727 -1.1019 20970TIP3 OH228014 11.519 1.811 10.672 -0.0512 -0.3642 -0.2991 20970TIP3 H128015 11.512 1.736 10.732 -0.3523 0.0743 0.2220 20970TIP3 H228016 11.549 1.883 10.727 -1.3868 0.3238 -0.4349 20971TIP3 OH228017 5.555 11.090 1.393 -0.0744 -0.4622 0.1257 20971TIP3 H128018 5.472 11.049 1.372 0.4021 -2.3710 1.6706 20971TIP3 H228019 5.617 11.053 1.330 -0.0857 -0.3282 0.0364 20972TIP3 OH228020 12.138 7.916 2.974 -0.7099 -0.0603 -0.6595 20972TIP3 H128021 12.094 7.904 3.058 -0.9180 1.5756 -0.4940 20972TIP3 H228022 12.094 7.855 2.915 -1.7520 0.0124 0.0046 20973TIP3 OH228023 8.870 9.374 10.042 -0.3821 -0.8500 -0.7178 20973TIP3 H128024 8.787 9.420 10.058 0.7707 0.4353 2.3181 20973TIP3 H228025 8.915 9.428 9.978 0.0618 1.2602 1.2411 20974TIP3 OH228026 11.657 9.813 13.521 -0.6197 -0.4015 0.4034 20974TIP3 H128027 11.676 9.766 13.441 -1.8282 -0.3154 0.0500 20974TIP3 H228028 11.693 9.901 13.507 0.6784 -0.8745 0.6464 20975TIP3 OH228029 5.333 2.726 12.837 0.2513 0.0914 0.5068 20975TIP3 H128030 5.326 2.779 12.757 -3.5529 0.2023 0.7506 20975TIP3 H228031 5.412 2.673 12.823 0.9311 1.6112 -2.3481 20976TIP3 OH228032 10.309 5.736 5.474 -0.3445 0.0568 0.0561 20976TIP3 H128033 10.269 5.821 5.491 -0.1866 -0.2044 2.0733 20976TIP3 H228034 10.395 5.742 5.514 -0.0234 -0.7993 -0.4776 20977TIP3 OH228035 2.739 5.020 10.709 0.1899 -0.4103 -0.4857 20977TIP3 H128036 2.720 5.064 10.627 1.0227 1.2419 0.1747 20977TIP3 H228037 2.804 4.953 10.686 -2.2580 -2.5221 -1.7791 20978TIP3 OH228038 5.883 7.276 0.394 -0.3328 -0.0393 -0.4333 20978TIP3 H128039 5.844 7.188 0.386 1.8955 -1.0323 -1.2425 20978TIP3 H228040 5.862 7.304 0.482 -1.0950 -1.4023 -0.1528 20979TIP3 OH228041 10.161 4.975 1.045 0.1083 0.4452 0.2452 20979TIP3 H128042 10.207 4.898 1.012 -0.9937 -0.0148 -0.2840 20979TIP3 H228043 10.193 5.048 0.992 0.0984 0.1018 -0.2389 20980TIP3 OH228044 11.713 9.139 1.680 -0.5506 0.3633 0.0811 20980TIP3 H128045 11.727 9.168 1.770 0.8756 -1.6804 0.5904 20980TIP3 H228046 11.618 9.146 1.667 -0.4831 3.7846 0.5414 20981TIP3 OH228047 0.331 11.604 2.797 -0.4331 -0.4683 0.2053 20981TIP3 H128048 0.286 11.522 2.820 0.0482 0.0656 3.6250 20981TIP3 H228049 0.374 11.631 2.878 0.6001 2.4796 -1.1806 20982TIP3 OH228050 5.832 7.528 8.982 0.4392 0.2051 -0.5764 20982TIP3 H128051 5.922 7.550 8.959 0.9962 -0.8408 0.4792 20982TIP3 H228052 5.827 7.433 8.971 -0.8000 0.3490 -1.4727 20983TIP3 OH228053 7.837 10.512 12.506 0.0193 0.5242 -0.5387 20983TIP3 H128054 7.820 10.589 12.452 0.0862 1.4401 0.7070 20983TIP3 H228055 7.926 10.485 12.482 0.9525 2.2972 0.6763 20984TIP3 OH228056 10.967 9.423 0.675 0.1140 0.2731 -0.2254 20984TIP3 H128057 11.053 9.409 0.635 -0.1156 0.2377 -0.7074 20984TIP3 H228058 10.905 9.399 0.607 -0.2966 -1.0956 0.5810 20985TIP3 OH228059 5.335 0.444 2.666 0.0827 0.4670 0.0299 20985TIP3 H128060 5.376 0.407 2.588 -1.3539 -2.6966 0.6066 20985TIP3 H228061 5.408 0.460 2.726 1.0937 1.9176 -1.5101 20986TIP3 OH228062 12.140 2.202 3.156 0.1118 -0.3348 -0.0574 20986TIP3 H128063 12.084 2.126 3.172 0.6627 -1.1029 -1.5525 20986TIP3 H228064 12.081 2.277 3.165 -1.1257 -1.1014 -1.3290 20987TIP3 OH228065 1.067 12.059 12.260 0.2261 0.3790 0.2630 20987TIP3 H128066 1.137 12.018 12.311 0.0691 2.0835 1.9699 20987TIP3 H228067 0.990 12.005 12.276 0.6753 -0.3223 0.0812 20988TIP3 OH228068 10.677 12.018 0.278 -0.4146 -0.4480 -1.1537 20988TIP3 H128069 10.686 11.989 0.187 1.2323 0.6072 -1.3760 20988TIP3 H228070 10.621 12.095 0.274 0.0358 -0.1282 -1.3420 20989TIP3 OH228071 6.113 7.377 2.356 0.1680 0.2026 0.2783 20989TIP3 H128072 6.203 7.356 2.331 0.0992 0.8173 -0.5368 20989TIP3 H228073 6.099 7.330 2.438 1.8128 1.4820 1.3518 20990TIP3 OH228074 2.757 5.543 0.408 0.1410 0.2571 -0.4384 20990TIP3 H128075 2.776 5.605 0.478 -0.9092 -0.1581 0.2440 20990TIP3 H228076 2.666 5.559 0.385 0.7920 1.2029 -2.5847 20991TIP3 OH228077 10.082 8.007 11.702 0.4454 -0.2406 0.4450 20991TIP3 H128078 10.115 7.923 11.669 2.2617 0.7930 -0.4849 20991TIP3 H228079 10.129 8.020 11.784 0.6569 0.1717 0.2596 20992TIP3 OH228080 11.284 6.660 10.564 0.6985 -0.5336 -0.2953 20992TIP3 H128081 11.316 6.738 10.518 -2.0304 0.6797 -0.3239 20992TIP3 H228082 11.200 6.640 10.522 -0.1212 -1.6552 1.7375 20993TIP3 OH228083 10.927 0.875 3.402 0.2797 0.1775 -0.0840 20993TIP3 H128084 10.937 0.859 3.495 -0.2618 0.5291 0.0402 20993TIP3 H228085 10.834 0.862 3.385 0.0824 1.6632 -0.2624 20994TIP3 OH228086 0.402 3.915 12.493 0.0471 0.3008 -0.4277 20994TIP3 H128087 0.332 3.935 12.432 -1.0725 1.4027 1.1158 20994TIP3 H228088 0.458 3.993 12.492 0.0154 0.3323 -0.0553 20995TIP3 OH228089 0.190 1.825 12.773 0.2267 -0.3218 0.4245 20995TIP3 H128090 0.148 1.903 12.809 1.6562 0.0746 1.3166 20995TIP3 H228091 0.158 1.820 12.683 1.0835 2.0403 -0.0796 20996TIP3 OH228092 6.332 4.219 3.145 -0.2680 0.3866 0.3350 20996TIP3 H128093 6.339 4.168 3.226 -0.7122 -0.8453 -0.3744 20996TIP3 H228094 6.421 4.246 3.126 0.1214 -0.8713 0.2803 20997TIP3 OH228095 3.229 3.778 3.697 0.2601 -0.4495 -0.6394 20997TIP3 H128096 3.271 3.795 3.613 2.0210 -0.0902 0.2598 20997TIP3 H228097 3.239 3.684 3.711 -1.0186 -0.7130 -1.2885 20998TIP3 OH228098 0.763 6.654 12.346 -0.0567 -0.4502 0.0949 20998TIP3 H128099 0.680 6.610 12.367 0.1404 -1.1681 -0.5517 20998TIP3 H228100 0.744 6.747 12.352 -0.4597 -0.6002 1.6485 20999TIP3 OH228101 7.477 2.894 13.674 0.1296 0.0591 0.0723 20999TIP3 H128102 7.562 2.936 13.686 0.7455 -1.6024 2.2600 20999TIP3 H228103 7.414 2.955 13.713 0.3172 1.0916 -1.1644 21000TIP3 OH228104 6.058 11.586 4.581 0.1691 -0.0794 0.5582 21000TIP3 H128105 5.963 11.570 4.581 0.1166 0.0075 -1.5042 21000TIP3 H228106 6.072 11.648 4.653 -1.4345 0.4070 0.4857 21001TIP3 OH228107 11.360 11.070 2.691 -0.0866 0.2624 0.2572 21001TIP3 H128108 11.285 11.083 2.750 -0.4868 -0.2753 -0.1195 21001TIP3 H228109 11.437 11.079 2.747 -0.4723 -0.9282 1.0270 21002TIP3 OH228110 5.247 6.615 12.261 -0.2954 -0.6335 0.5708 21002TIP3 H128111 5.254 6.525 12.229 -3.4588 0.1183 -2.8642 21002TIP3 H228112 5.174 6.612 12.323 -0.6716 -0.4095 0.1458 21003TIP3 OH228113 6.918 4.489 13.940 0.5933 -0.5550 0.5255 21003TIP3 H128114 6.889 4.577 13.916 -1.6803 -1.4561 -0.3772 21003TIP3 H228115 6.900 4.483 14.034 -0.2803 -0.4087 0.3752 21004TIP3 OH228116 7.871 11.790 11.961 -0.2096 0.0181 0.2828 21004TIP3 H128117 7.832 11.756 11.880 0.4511 0.0089 -0.0363 21004TIP3 H228118 7.814 11.864 11.985 0.6296 1.2196 -1.2247 21005TIP3 OH228119 10.076 8.521 2.536 -0.1598 -0.0501 -0.1575 21005TIP3 H128120 10.150 8.485 2.585 -1.2114 1.6125 2.9076 21005TIP3 H228121 10.000 8.506 2.592 -2.0250 -0.5594 -2.6315 21006TIP3 OH228122 0.653 2.994 1.400 -0.4590 -0.5198 -0.3827 21006TIP3 H128123 0.589 3.027 1.336 -1.1673 -2.0322 -0.5093 21006TIP3 H228124 0.737 3.002 1.356 -0.2003 3.1554 0.4193 21007TIP3 OH228125 9.864 2.902 12.558 0.1024 -0.2629 -0.0856 21007TIP3 H128126 9.793 2.950 12.600 1.5413 2.3348 -0.4278 21007TIP3 H228127 9.943 2.926 12.608 1.2037 -0.5718 -1.6080 21008TIP3 OH228128 7.620 1.394 11.770 0.2526 -0.3022 -0.1484 21008TIP3 H128129 7.537 1.349 11.788 0.0994 0.0791 0.1050 21008TIP3 H228130 7.598 1.487 11.773 0.1556 -0.2040 -2.5886 21009TIP3 OH228131 5.542 1.903 0.770 -0.5773 0.2827 0.3940 21009TIP3 H128132 5.608 1.833 0.772 0.5413 1.2590 -0.8777 21009TIP3 H228133 5.460 1.858 0.789 0.3443 -1.0827 1.4100 21010TIP3 OH228134 6.742 9.584 10.853 0.2448 -0.7341 0.0875 21010TIP3 H128135 6.656 9.547 10.871 0.1512 -0.8248 -0.5320 21010TIP3 H228136 6.804 9.526 10.898 0.0542 -1.2825 -0.3481 21011TIP3 OH228137 11.153 4.889 4.825 0.0884 -0.0257 -0.6389 21011TIP3 H128138 11.167 4.896 4.919 0.6857 -2.6090 -0.4603 21011TIP3 H228139 11.059 4.874 4.815 0.0517 0.0785 -0.4532 21012TIP3 OH228140 10.621 4.479 11.264 -0.1037 -0.9631 -0.1139 21012TIP3 H128141 10.600 4.394 11.226 -1.0932 -0.0826 -1.6429 21012TIP3 H228142 10.587 4.543 11.201 1.6228 0.5841 0.4220 21013TIP3 OH228143 4.898 8.435 4.019 -0.3311 -0.2855 0.6663 21013TIP3 H128144 4.958 8.363 3.999 1.8404 1.8653 -1.2750 21013TIP3 H228145 4.925 8.465 4.106 2.2669 1.2259 -0.5210 21014TIP3 OH228146 7.814 11.383 12.407 -0.6828 0.0798 0.3056 21014TIP3 H128147 7.788 11.297 12.376 -0.0038 0.9984 -3.2638 21014TIP3 H228148 7.894 11.367 12.457 -0.0303 -1.3157 -1.0868 21015TIP3 OH228149 6.813 3.769 4.725 -0.1434 -0.1456 0.5555 21015TIP3 H128150 6.890 3.736 4.772 1.5804 2.9512 0.1986 21015TIP3 H228151 6.840 3.772 4.633 -0.9875 0.2799 0.3079 21016TIP3 OH228152 5.759 8.052 2.803 -0.4492 -0.0029 0.2784 21016TIP3 H128153 5.854 8.041 2.802 -0.4922 -0.3470 -0.3951 21016TIP3 H228154 5.725 7.963 2.816 -0.7315 -0.3001 -2.1374 21017TIP3 OH228155 8.117 10.355 0.329 0.8338 0.0731 -0.4211 21017TIP3 H128156 8.128 10.446 0.300 0.3271 0.5713 0.8709 21017TIP3 H228157 8.171 10.349 0.408 1.6386 -1.0486 -1.0251 21018TIP3 OH228158 12.166 2.829 12.690 0.1017 -0.9540 0.6143 21018TIP3 H128159 12.238 2.821 12.627 0.1378 -0.8625 0.6454 21018TIP3 H228160 12.199 2.889 12.756 0.9059 -2.7215 1.8839 21019TIP3 OH228161 0.578 10.008 11.874 0.3852 -0.0214 -0.1258 21019TIP3 H128162 0.498 10.042 11.832 1.4909 0.4772 -1.9657 21019TIP3 H228163 0.631 10.086 11.890 1.0490 -0.4609 -0.1493 21020TIP3 OH228164 1.487 12.261 0.952 -0.1329 0.0698 -0.6947 21020TIP3 H128165 1.460 12.214 0.873 0.3871 -1.1526 -0.1843 21020TIP3 H228166 1.424 12.234 1.019 -0.0299 0.3797 -0.4700 21021TIP3 OH228167 0.715 11.278 0.780 0.5722 -0.2714 -0.1165 21021TIP3 H128168 0.685 11.207 0.837 -0.3047 0.5363 0.4714 21021TIP3 H228169 0.719 11.354 0.838 -0.0293 0.5042 -1.0576 21022TIP3 OH228170 0.500 2.384 11.244 -0.0684 0.2838 -0.3778 21022TIP3 H128171 0.587 2.347 11.259 -0.2923 0.3532 1.3332 21022TIP3 H228172 0.513 2.452 11.179 0.9638 -0.4314 -0.9439 21023TIP3 OH228173 7.233 12.018 12.050 0.0488 -0.0095 0.0717 21023TIP3 H128174 7.234 12.107 12.085 1.5558 0.5634 -1.3061 21023TIP3 H228175 7.143 11.988 12.063 0.5888 -0.2359 5.1795 21024TIP3 OH228176 5.989 3.552 4.126 -0.0452 -0.6893 -0.7238 21024TIP3 H128177 6.054 3.553 4.055 1.7688 1.2451 0.8144 21024TIP3 H228178 5.981 3.643 4.153 -2.3196 -1.0782 0.1838 21025TIP3 OH228179 0.232 7.734 1.799 0.1137 -0.0404 0.1460 21025TIP3 H128180 0.268 7.805 1.851 -0.7890 0.2648 0.3746 21025TIP3 H228181 0.143 7.763 1.776 -0.3329 -1.1518 0.3796 21026TIP3 OH228182 7.041 6.757 0.322 0.4167 0.0365 -0.2647 21026TIP3 H128183 7.111 6.822 0.320 0.8615 -0.3215 2.0184 21026TIP3 H228184 7.085 6.673 0.322 -0.0622 -0.2177 -0.0048 21027TIP3 OH228185 10.442 6.811 4.137 0.0949 0.7026 0.0428 21027TIP3 H128186 10.440 6.901 4.105 -0.2858 0.4466 -0.6692 21027TIP3 H228187 10.397 6.814 4.221 -1.2208 0.9305 -0.6480 21028TIP3 OH228188 11.035 11.397 4.560 -0.4332 0.5241 0.3643 21028TIP3 H128189 10.942 11.375 4.557 -0.3745 0.3410 -0.3602 21028TIP3 H228190 11.062 11.377 4.649 -0.6115 -1.3933 0.0288 21029TIP3 OH228191 4.314 1.476 5.156 -0.2658 0.0024 -0.1781 21029TIP3 H128192 4.274 1.432 5.081 0.6291 -0.7615 -0.2279 21029TIP3 H228193 4.345 1.405 5.212 -1.2157 0.5651 1.0968 21030TIP3 OH228194 7.723 11.918 3.148 0.4195 0.5614 0.0425 21030TIP3 H128195 7.810 11.938 3.185 0.2802 1.1926 0.0329 21030TIP3 H228196 7.700 11.995 3.097 -0.0897 0.3342 -0.0789 21031TIP3 OH228197 1.356 0.226 13.424 -1.1655 0.4904 -0.1895 21031TIP3 H128198 1.441 0.193 13.395 -2.2204 -0.0674 -2.9228 21031TIP3 H228199 1.375 0.312 13.460 0.5813 0.2438 -0.4288 21032TIP3 OH228200 11.869 2.082 10.992 0.2035 -0.5194 -0.1376 21032TIP3 H128201 11.953 2.120 10.965 -0.3979 0.7189 -0.3749 21032TIP3 H228202 11.806 2.153 10.979 -0.5852 -0.8092 1.7931 21033TIP3 OH228203 1.823 4.699 0.094 -0.0040 0.3172 -0.1109 21033TIP3 H128204 1.769 4.773 0.066 -0.2115 0.7667 1.3515 21033TIP3 H228205 1.907 4.739 0.116 -0.6504 0.5155 2.4293 21034TIP3 OH228206 11.240 5.394 4.253 0.1411 0.4800 -0.0703 21034TIP3 H128207 11.322 5.347 4.268 0.4112 0.2319 -2.1501 21034TIP3 H228208 11.203 5.355 4.174 -0.8156 2.1877 -0.5051 21035TIP3 OH228209 9.482 12.253 1.851 0.0901 0.2861 0.1733 21035TIP3 H128210 9.501 12.196 1.777 1.1487 -0.1886 0.7876 21035TIP3 H228211 9.391 12.234 1.874 0.0266 -0.1819 -0.4581 21036TIP3 OH228212 9.550 6.454 1.545 0.6553 0.6230 0.1470 21036TIP3 H128213 9.606 6.465 1.622 1.3300 -1.1575 -0.0366 21036TIP3 H228214 9.463 6.478 1.575 1.4790 3.8571 0.3490 21037TIP3 OH228215 3.092 2.769 4.237 0.5186 -0.0125 -0.2775 21037TIP3 H128216 3.083 2.844 4.178 1.4272 -0.6594 -1.2808 21037TIP3 H228217 3.074 2.693 4.181 0.9642 -0.6158 0.3884 21038TIP3 OH228218 11.565 3.282 3.495 0.6371 -0.0505 -0.4956 21038TIP3 H128219 11.600 3.198 3.465 0.9244 -0.3451 0.6444 21038TIP3 H228220 11.567 3.277 3.590 -0.2123 0.8945 -0.4091 21039TIP3 OH228221 9.327 6.138 10.393 0.3116 -0.2866 -0.2503 21039TIP3 H128222 9.360 6.125 10.305 -0.8037 -0.2330 -0.7018 21039TIP3 H228223 9.270 6.215 10.386 0.3394 -0.1799 0.5503 21040TIP3 OH228224 1.990 11.060 2.360 0.7367 -0.1230 -0.6777 21040TIP3 H128225 2.056 11.019 2.416 -0.3623 2.5265 2.8928 21040TIP3 H228226 2.019 11.150 2.349 -1.2656 0.5775 -0.7076 21041TIP3 OH228227 5.104 1.311 4.859 0.0679 0.1507 -0.3674 21041TIP3 H128228 5.124 1.249 4.789 -0.9483 0.5618 -1.0230 21041TIP3 H228229 5.129 1.264 4.939 0.8127 -0.4876 -0.9540 21042TIP3 OH228230 9.428 9.498 13.548 -0.2023 0.4259 0.4189 21042TIP3 H128231 9.517 9.529 13.560 -0.5691 0.8493 2.3628 21042TIP3 H228232 9.436 9.402 13.543 0.4579 0.5307 -0.6363 21043TIP3 OH228233 4.908 2.148 11.884 0.3356 0.5100 -0.0930 21043TIP3 H128234 4.842 2.081 11.868 1.0807 -0.2139 -0.1487 21043TIP3 H228235 4.877 2.224 11.834 -1.4821 0.8518 1.3994 21044TIP3 OH228236 12.210 11.135 13.477 0.2847 -0.1083 -0.0910 21044TIP3 H128237 12.203 11.156 13.570 2.6120 3.2620 -0.4828 21044TIP3 H228238 0.040 11.107 13.466 -0.8017 -3.7118 -0.9501 21045TIP3 OH228239 2.952 6.171 10.155 0.2323 0.2775 -0.1951 21045TIP3 H128240 3.005 6.250 10.166 0.2958 0.1924 0.1286 21045TIP3 H228241 2.967 6.145 10.064 -0.2119 0.9379 -0.4680 21046TIP3 OH228242 12.097 5.991 9.607 -0.1518 0.2438 0.5625 21046TIP3 H128243 12.169 6.034 9.654 0.3942 -0.7407 0.6516 21046TIP3 H228244 12.058 5.932 9.672 -1.7265 1.5179 0.8309 21047TIP3 OH228245 10.523 9.553 2.766 -0.4539 -0.0761 -0.2827 21047TIP3 H128246 10.583 9.598 2.825 1.0759 -3.0545 0.5999 21047TIP3 H228247 10.558 9.570 2.679 -0.5637 1.2802 -0.0853 21048TIP3 OH228248 5.567 5.823 13.096 -0.1356 -0.3195 0.4438 21048TIP3 H128249 5.648 5.865 13.125 -0.2846 0.8880 -0.7678 21048TIP3 H228250 5.529 5.786 13.176 0.4492 1.1055 1.4260 21049TIP3 OH228251 2.464 4.260 2.191 -0.1936 -0.1420 0.3756 21049TIP3 H128252 2.518 4.279 2.114 -0.5880 1.6938 0.5126 21049TIP3 H228253 2.444 4.167 2.183 0.6703 -0.2370 -1.1640 21050TIP3 OH228254 11.455 4.933 9.097 0.1533 0.4912 -0.1408 21050TIP3 H128255 11.371 4.891 9.078 -0.8937 1.6321 1.7313 21050TIP3 H228256 11.520 4.869 9.068 -1.3377 -0.4888 -1.4928 21051TIP3 OH228257 2.904 1.121 1.024 -0.1359 0.4010 -0.1809 21051TIP3 H128258 2.868 1.206 1.000 -0.1234 0.2879 -0.6092 21051TIP3 H228259 2.990 1.140 1.061 -1.2523 0.8259 2.3787 21052TIP3 OH228260 4.574 10.942 3.918 0.1183 0.6263 -0.0391 21052TIP3 H128261 4.514 10.892 3.863 1.4422 -0.3782 -0.6210 21052TIP3 H228262 4.649 10.962 3.861 0.3678 1.8409 0.6666 21053TIP3 OH228263 4.804 0.014 1.669 0.6512 0.2913 -0.2469 21053TIP3 H128264 4.839 12.255 1.755 -1.9344 0.8245 1.0304 21053TIP3 H228265 4.770 12.192 1.636 -0.9193 0.5685 0.5675 21054TIP3 OH228266 4.492 9.897 1.839 -0.1278 -0.2848 0.1094 21054TIP3 H128267 4.418 9.902 1.779 1.2591 -1.3053 -1.8049 21054TIP3 H228268 4.519 9.805 1.837 0.1204 -0.3186 2.1787 21055TIP3 OH228269 5.684 11.713 1.054 -0.6674 0.4183 -0.5114 21055TIP3 H128270 5.667 11.657 0.979 -3.0442 -0.8318 0.8219 21055TIP3 H228271 5.617 11.782 1.048 -1.0573 0.1524 0.5592 21056TIP3 OH228272 3.906 8.674 0.934 0.1460 -0.3497 0.3855 21056TIP3 H128273 3.952 8.628 1.004 -0.3047 -1.7191 -0.1933 21056TIP3 H228274 3.820 8.631 0.928 0.5184 -0.9377 -1.6399 21057TIP3 OH228275 1.242 7.006 12.244 0.2719 0.6163 0.6707 21057TIP3 H128276 1.163 6.954 12.226 -0.4211 0.8845 2.6439 21057TIP3 H228277 1.314 6.949 12.221 -0.4917 -0.7704 1.5643 21058TIP3 OH228278 9.838 8.997 4.816 -0.4161 0.1557 -0.0101 21058TIP3 H128279 9.877 8.978 4.901 -2.2283 1.5573 1.1919 21058TIP3 H228280 9.896 9.063 4.777 0.6653 -0.8147 -0.1142 21059TIP3 OH228281 3.564 4.808 13.781 0.3015 -0.9268 0.5332 21059TIP3 H128282 3.535 4.888 13.737 -1.0967 -0.7893 1.6507 21059TIP3 H228283 3.492 4.746 13.769 1.4075 -2.0851 -0.4106 21060TIP3 OH228284 0.856 10.604 2.121 -0.1881 -0.7497 -0.0220 21060TIP3 H128285 0.830 10.685 2.077 0.2133 -0.4779 0.2325 21060TIP3 H228286 0.773 10.561 2.144 -0.4297 0.0992 0.7720 21061TIP3 OH228287 7.480 10.090 13.284 0.1518 -0.3773 0.0950 21061TIP3 H128288 7.527 10.144 13.221 -0.9253 -0.1960 -0.5817 21061TIP3 H228289 7.407 10.052 13.235 0.7332 -2.2889 0.6072 21062TIP3 OH228290 4.888 5.671 11.256 -0.1021 -0.1735 -0.0036 21062TIP3 H128291 4.816 5.733 11.243 -0.0521 0.2360 1.4295 21062TIP3 H228292 4.882 5.647 11.349 1.8439 0.2012 0.2702 21063TIP3 OH228293 4.587 11.654 12.490 0.0407 -0.2153 -0.3884 21063TIP3 H128294 4.633 11.571 12.505 0.9775 0.5980 1.6590 21063TIP3 H228295 4.534 11.665 12.568 0.1471 1.2468 -0.5076 21064TIP3 OH228296 3.568 11.766 2.968 -0.2577 -0.1884 0.4478 21064TIP3 H128297 3.509 11.701 3.004 1.5481 -1.9679 0.3708 21064TIP3 H228298 3.652 11.748 3.010 0.4860 1.6067 -0.1684 21065TIP3 OH228299 5.073 9.645 13.088 0.0952 0.5790 0.1825 21065TIP3 H128300 5.167 9.630 13.083 -0.0076 0.3549 -1.7920 21065TIP3 H228301 5.052 9.635 13.181 2.1294 1.4592 0.7820 21066TIP3 OH228302 7.451 7.779 2.984 0.0560 0.4646 -0.5341 21066TIP3 H128303 7.400 7.857 3.008 0.2305 -0.0274 1.6585 21066TIP3 H228304 7.501 7.758 3.063 0.3458 -1.6118 -1.2081 21067TIP3 OH228305 0.418 11.826 9.648 0.2962 0.4876 0.3484 21067TIP3 H128306 0.386 11.850 9.561 -1.2814 0.4855 0.8939 21067TIP3 H228307 0.457 11.739 9.636 0.7024 0.7791 -0.4806 21068TIP3 OH228308 7.840 1.990 3.277 0.4648 0.2674 -0.1178 21068TIP3 H128309 7.861 1.974 3.185 0.6665 -0.4306 0.0422 21068TIP3 H228310 7.882 1.918 3.324 -0.6020 -0.0450 0.3991 21069TIP3 OH228311 12.005 3.241 0.666 -0.2828 -0.0467 -0.3174 21069TIP3 H128312 11.944 3.253 0.738 -0.5203 -0.1864 -0.4936 21069TIP3 H228313 11.949 3.229 0.589 -0.0413 -0.5696 -0.4171 21070TIP3 OH228314 7.852 2.625 13.353 -0.2828 0.7881 0.3724 21070TIP3 H128315 7.782 2.644 13.291 -1.1777 0.3691 1.2325 21070TIP3 H228316 7.809 2.624 13.439 0.9298 1.3980 1.0245 21071TIP3 OH228317 9.324 11.310 10.780 -0.4515 -0.1388 0.8007 21071TIP3 H128318 9.345 11.350 10.696 -0.7901 -0.3569 0.6080 21071TIP3 H228319 9.229 11.313 10.785 -0.4507 -0.4251 1.0282 21072TIP3 OH228320 7.534 9.782 10.497 0.1877 -0.7020 0.8309 21072TIP3 H128321 7.606 9.793 10.435 0.2011 0.4150 1.0328 21072TIP3 H228322 7.478 9.859 10.484 -0.4987 -1.1040 1.3018 21073TIP3 OH228323 11.291 5.334 11.330 -0.1801 -0.3000 -0.0747 21073TIP3 H128324 11.291 5.411 11.388 1.6658 0.1168 -0.5889 21073TIP3 H228325 11.264 5.262 11.387 2.1692 -0.0128 1.5230 21074TIP3 OH228326 2.056 6.140 13.293 0.3487 -0.6102 0.3272 21074TIP3 H128327 2.046 6.192 13.213 -0.4179 1.2311 1.5453 21074TIP3 H228328 1.978 6.085 13.296 -0.2469 0.2128 0.3938 21075TIP3 OH228329 1.435 4.998 4.246 -0.3416 0.5630 -0.5689 21075TIP3 H128330 1.494 5.074 4.243 0.0402 0.3475 0.6954 21075TIP3 H228331 1.472 4.936 4.184 -0.4852 1.2717 -1.3937 21076TIP3 OH228332 10.301 0.103 2.817 -0.4560 0.2744 -0.7553 21076TIP3 H128333 10.263 0.091 2.729 -1.0731 0.4539 -0.5188 21076TIP3 H228334 10.225 0.114 2.874 -0.0583 0.0126 -0.1735 21077TIP3 OH228335 0.541 6.514 9.610 -0.1637 0.2429 0.0788 21077TIP3 H128336 0.598 6.479 9.541 0.3176 0.3993 0.3886 21077TIP3 H228337 0.558 6.609 9.608 -0.0562 0.2333 0.4877 21078TIP3 OH228338 1.721 8.770 10.641 -0.4534 -0.1688 0.3229 21078TIP3 H128339 1.730 8.863 10.661 -0.6823 -0.0941 0.0783 21078TIP3 H228340 1.647 8.765 10.581 1.2386 -0.2007 -1.8878 21079TIP3 OH228341 9.682 8.241 12.060 0.2204 0.2177 0.0185 21079TIP3 H128342 9.764 8.286 12.040 -0.2901 0.8540 -0.6993 21079TIP3 H228343 9.673 8.249 12.156 -0.0338 2.0087 -0.1189 21080TIP3 OH228344 10.952 7.189 0.169 0.5279 0.0213 0.0957 21080TIP3 H128345 11.035 7.167 0.125 -0.4666 -2.3465 -0.7740 21080TIP3 H228346 10.888 7.195 0.098 -0.2403 0.9269 0.8373 21081TIP3 OH228347 8.415 3.035 3.590 0.2340 0.1791 -0.1915 21081TIP3 H128348 8.379 3.114 3.631 -0.0100 0.5077 -1.0203 21081TIP3 H228349 8.349 3.009 3.525 1.2662 0.5380 -1.4306 21082TIP3 OH228350 0.994 2.655 9.602 0.3584 0.0004 -0.5576 21082TIP3 H128351 0.957 2.577 9.643 2.7491 -0.4482 0.9630 21082TIP3 H228352 0.933 2.677 9.532 -1.0451 -2.4757 -0.2184 21083TIP3 OH228353 11.960 3.569 0.966 0.3228 0.8468 0.9442 21083TIP3 H128354 11.954 3.484 1.009 -2.1539 0.3238 -0.2670 21083TIP3 H228355 11.986 3.629 1.036 0.3321 -0.5864 2.2409 21084TIP3 OH228356 3.883 11.054 9.102 -0.1977 0.1509 -0.5244 21084TIP3 H128357 3.836 11.002 9.168 1.2435 0.1066 0.5305 21084TIP3 H228358 3.825 11.055 9.026 -0.6580 -2.2892 -0.2862 21085TIP3 OH228359 2.007 10.634 5.418 -0.0523 -0.1345 0.5348 21085TIP3 H128360 2.034 10.544 5.402 0.9247 0.2243 0.0565 21085TIP3 H228361 1.946 10.653 5.346 0.6796 -0.0424 -0.0820 21086TIP3 OH228362 3.366 11.436 5.073 0.1851 0.4897 0.3518 21086TIP3 H128363 3.376 11.444 5.168 -0.3353 -0.6355 0.5244 21086TIP3 H228364 3.290 11.491 5.052 1.7754 2.7473 0.1827 21087TIP3 OH228365 3.295 4.209 13.078 -0.7148 -0.4088 0.1493 21087TIP3 H128366 3.362 4.147 13.050 1.2989 0.6023 2.3702 21087TIP3 H228367 3.320 4.291 13.035 -2.1655 -0.5952 -1.1326 21088TIP3 OH228368 12.085 7.454 2.942 0.1275 -0.4128 -0.2539 21088TIP3 H128369 12.013 7.509 2.974 -1.1059 -1.9856 -0.2181 21088TIP3 H228370 12.121 7.413 3.021 -1.8256 -2.9935 -0.6062 21089TIP3 OH228371 10.911 10.349 0.985 -0.1697 0.3817 -0.0057 21089TIP3 H128372 10.845 10.418 0.984 -2.1513 -1.3101 2.0439 21089TIP3 H228373 10.860 10.268 0.989 2.0058 -1.0091 1.6836 21090TIP3 OH228374 2.669 0.934 11.575 0.3481 -0.5311 0.1474 21090TIP3 H128375 2.672 1.030 11.580 0.4619 -0.5839 1.5717 21090TIP3 H228376 2.615 0.916 11.498 2.1204 0.6417 -1.4885 21091TIP3 OH228377 4.138 7.541 12.988 0.1265 -0.7119 0.5306 21091TIP3 H128378 4.200 7.469 12.974 0.9292 0.1117 -0.2223 21091TIP3 H228379 4.059 7.513 12.941 0.5002 -1.0183 0.0725 21092TIP3 OH228380 5.812 8.019 12.731 0.4937 -0.2644 0.2157 21092TIP3 H128381 5.830 8.087 12.666 -0.8670 -0.4378 -0.3685 21092TIP3 H228382 5.883 8.027 12.794 -0.7233 3.0850 1.3401 21093TIP3 OH228383 6.921 6.427 3.197 -0.4336 0.0940 0.3721 21093TIP3 H128384 6.830 6.411 3.221 -0.3548 -1.1199 -0.0741 21093TIP3 H228385 6.941 6.512 3.236 -2.0444 0.8458 -0.3165 21094TIP3 OH228386 3.931 9.991 10.017 0.4814 0.3353 -0.4182 21094TIP3 H128387 3.844 10.020 9.991 0.1630 -1.1241 -1.0880 21094TIP3 H228388 3.981 9.988 9.935 1.1486 1.0683 -0.0522 21095TIP3 OH228389 4.999 12.241 10.439 -0.0827 -0.7483 -0.1912 21095TIP3 H128390 4.910 0.008 10.459 0.7571 2.8182 -0.8360 21095TIP3 H228391 5.035 12.210 10.522 -0.6280 1.8232 1.0730 21096TIP3 OH228392 2.159 5.049 10.709 0.2696 0.1162 -0.4749 21096TIP3 H128393 2.146 5.022 10.618 0.0976 1.0915 -0.7461 21096TIP3 H228394 2.225 4.988 10.743 1.5139 0.7277 -1.7172 21097TIP3 OH228395 11.788 1.536 3.475 0.3662 -0.2096 -0.0569 21097TIP3 H128396 11.881 1.553 3.460 0.4197 -0.3384 0.1208 21097TIP3 H228397 11.756 1.504 3.391 0.0492 1.6236 -0.6582 21098TIP3 OH228398 4.791 4.294 0.227 -0.1438 0.8523 -0.5775 21098TIP3 H128399 4.818 4.235 0.297 -1.9644 -0.7826 -1.1654 21098TIP3 H228400 4.763 4.374 0.274 -2.2113 -0.5320 0.7489 21099TIP3 OH228401 6.430 4.613 10.608 -0.1625 -0.2990 -0.2140 21099TIP3 H128402 6.476 4.697 10.608 0.9324 -0.8717 0.4442 21099TIP3 H228403 6.500 4.548 10.605 -0.9456 -1.2023 0.5110 21100TIP3 OH228404 12.155 7.878 10.372 -0.4171 0.1144 0.3564 21100TIP3 H128405 12.112 7.822 10.438 -2.2749 -1.5462 -2.0814 21100TIP3 H228406 12.093 7.881 10.299 1.7886 1.3607 -1.5884 21101TIP3 OH228407 7.814 4.500 13.734 0.4483 -0.6071 -0.5717 21101TIP3 H128408 7.885 4.531 13.678 1.2315 -0.2345 0.5794 21101TIP3 H228409 7.847 4.514 13.823 -1.2109 -0.1003 -0.0092 21102TIP3 OH228410 0.309 3.392 13.910 -0.0594 0.1566 0.5558 21102TIP3 H128411 0.287 3.300 13.897 -1.3910 0.3679 1.1901 21102TIP3 H228412 0.367 3.392 13.987 -0.1623 -0.1355 0.6340 21103TIP3 OH228413 0.762 9.355 11.524 -0.2167 0.1680 0.0893 21103TIP3 H128414 0.781 9.352 11.618 1.3169 -0.8350 -0.2117 21103TIP3 H228415 0.822 9.291 11.486 -0.1126 1.2802 -1.6999 21104TIP3 OH228416 0.112 3.576 13.355 -0.1391 -0.4020 -0.1245 21104TIP3 H128417 0.136 3.555 13.445 0.7684 0.4020 -0.1662 21104TIP3 H228418 0.180 3.636 13.325 -0.4133 -0.6880 -1.3620 21105TIP3 OH228419 9.557 7.526 1.701 -0.0136 0.3615 0.3641 21105TIP3 H128420 9.565 7.621 1.694 -1.2554 0.4817 0.2188 21105TIP3 H228421 9.615 7.491 1.633 -0.5146 1.0647 -0.4369 21106TIP3 OH228422 11.166 9.625 14.057 -0.4521 -0.1128 -0.5329 21106TIP3 H128423 11.126 9.708 14.084 1.1582 0.3508 0.5883 21106TIP3 H228424 11.158 9.625 13.961 0.5834 1.9615 -0.6855 21107TIP3 OH228425 11.844 5.583 14.062 -0.7381 -0.3102 0.5078 21107TIP3 H128426 11.939 5.574 14.055 -0.8140 -0.2738 -0.6277 21107TIP3 H228427 11.810 5.551 13.979 -1.7933 -1.1735 1.2371 21108TIP3 OH228428 8.160 7.280 1.448 -0.0017 0.5595 0.5599 21108TIP3 H128429 8.225 7.297 1.516 0.7751 0.8313 -0.2295 21108TIP3 H228430 8.075 7.291 1.492 0.4491 -0.8142 1.8588 21109TIP3 OH228431 4.067 5.587 14.003 -0.2073 0.0395 0.2373 21109TIP3 H128432 3.976 5.579 14.030 -0.9361 -1.4424 -2.3258 21109TIP3 H228433 4.101 5.498 14.004 0.7235 0.3678 -0.3893 21110TIP3 OH228434 2.206 7.495 9.965 -0.6314 0.0464 -0.2476 21110TIP3 H128435 2.150 7.468 10.037 0.3514 0.1288 0.5680 21110TIP3 H228436 2.161 7.570 9.926 -0.8842 0.3750 0.6563 21111TIP3 OH228437 11.878 4.410 0.024 -0.6945 -0.0551 0.2087 21111TIP3 H128438 11.943 4.389 14.190 -0.6836 -0.4882 0.3510 21111TIP3 H228439 11.839 4.326 0.047 -1.2932 0.1998 0.1383 21112TIP3 OH228440 2.501 1.615 9.639 -0.3560 0.2120 -0.0767 21112TIP3 H128441 2.548 1.534 9.658 -0.1639 0.1261 -0.9132 21112TIP3 H228442 2.569 1.679 9.620 -0.4735 0.7651 1.2544 21113TIP3 OH228443 2.568 0.444 0.047 0.6428 0.0238 -0.4470 21113TIP3 H128444 2.560 0.449 14.185 -0.4733 -0.6228 -0.3992 21113TIP3 H228445 2.658 0.413 0.062 0.6728 -0.3326 -1.3056 21114TIP3 OH228446 3.182 11.194 4.646 -0.7311 0.0284 0.6867 21114TIP3 H128447 3.244 11.137 4.600 -0.5381 0.0155 0.9598 21114TIP3 H228448 3.168 11.150 4.730 0.1096 0.8359 1.2633 21115TIP3 OH228449 1.792 10.813 4.149 -0.2893 -0.1078 -0.2831 21115TIP3 H128450 1.773 10.753 4.222 -0.6370 -0.3462 -0.5676 21115TIP3 H228451 1.862 10.770 4.100 0.1991 0.2260 0.1123 21116TIP3 OH228452 4.751 5.785 4.410 -0.5201 -0.6220 -0.5200 21116TIP3 H128453 4.803 5.812 4.334 0.4357 1.6969 0.8393 21116TIP3 H228454 4.793 5.829 4.484 -2.4110 -1.4449 1.1202 21117TIP3 OH228455 7.356 2.122 0.140 -0.5134 0.4109 -0.3879 21117TIP3 H128456 7.440 2.142 0.099 -0.6564 -0.2787 -1.0295 21117TIP3 H228457 7.357 2.027 0.152 -0.9015 0.4835 0.2821 21118TIP3 OH228458 2.951 1.643 4.211 1.0722 -0.3731 0.3484 21118TIP3 H128459 2.939 1.733 4.181 0.6468 0.0853 1.7968 21118TIP3 H228460 2.864 1.604 4.205 1.4777 -1.1092 -1.4417 21119TIP3 OH228461 7.250 2.353 4.239 -0.3423 0.3475 0.5180 21119TIP3 H128462 7.276 2.430 4.290 1.1797 -0.0981 0.4612 21119TIP3 H228463 7.332 2.317 4.206 -1.2561 0.7786 -2.5345 21120TIP3 OH228464 0.825 9.672 2.621 0.4073 0.4892 -0.0958 21120TIP3 H128465 0.794 9.611 2.688 0.9245 -0.0631 -0.3513 21120TIP3 H228466 0.887 9.729 2.667 -0.8441 1.5178 0.3888 21121TIP3 OH228467 10.914 2.361 4.033 0.5522 -0.1262 -0.5414 21121TIP3 H128468 10.960 2.429 3.984 3.0722 -0.5057 1.1262 21121TIP3 H228469 10.969 2.283 4.024 -1.3528 -1.5076 -0.9303 21122TIP3 OH228470 10.539 2.601 10.886 -0.0197 0.2907 -0.2522 21122TIP3 H128471 10.457 2.649 10.897 0.0708 0.7309 -1.4171 21122TIP3 H228472 10.514 2.523 10.837 0.1054 -0.0847 0.2649 21123TIP3 OH228473 0.595 1.629 12.430 -0.0623 -0.2004 -0.2329 21123TIP3 H128474 0.623 1.645 12.340 -1.5378 0.1391 -0.6613 21123TIP3 H228475 0.579 1.535 12.435 0.3830 -0.2794 -0.1956 21124TIP3 OH228476 9.125 6.473 11.802 -0.4927 0.8087 -0.7103 21124TIP3 H128477 9.137 6.464 11.708 1.8212 1.6920 -0.5456 21124TIP3 H228478 9.207 6.509 11.834 -0.7749 -0.5341 1.8171 21125TIP3 OH228479 1.516 0.043 0.562 -0.9534 -0.4192 0.2382 21125TIP3 H128480 1.507 12.209 0.569 0.2939 -0.4583 2.8787 21125TIP3 H228481 1.431 0.078 0.589 -1.2936 -0.7699 -0.3683 21126TIP3 OH228482 9.615 1.632 1.426 0.5842 0.3740 0.0401 21126TIP3 H128483 9.521 1.631 1.447 0.6780 2.3795 0.7938 21126TIP3 H228484 9.640 1.540 1.423 -0.6444 -0.2055 3.3522 21127TIP3 OH228485 7.837 7.107 12.746 0.2653 -0.6958 -0.6746 21127TIP3 H128486 7.860 7.122 12.838 -0.1440 1.9539 -0.9281 21127TIP3 H228487 7.916 7.072 12.706 1.3714 0.8038 0.1210 21128TIP3 OH228488 0.399 4.584 10.029 -0.4811 0.1678 0.4230 21128TIP3 H128489 0.329 4.631 9.984 1.3998 0.8077 -2.0920 21128TIP3 H228490 0.459 4.654 10.059 1.0379 -0.4290 -1.0505 21129TIP3 OH228491 5.718 0.529 4.625 -0.2059 -0.3586 0.5128 21129TIP3 H128492 5.799 0.479 4.613 0.7047 0.7978 1.5112 21129TIP3 H228493 5.740 0.617 4.593 -1.8116 -0.5723 -1.3526 21130TIP3 OH228494 6.257 10.326 11.074 -0.1195 0.4781 -0.3158 21130TIP3 H128495 6.300 10.348 11.157 1.2681 2.8631 -1.5576 21130TIP3 H228496 6.174 10.374 11.077 -0.7736 -0.6427 0.2651 21131TIP3 OH228497 6.647 4.512 4.960 0.6948 0.2331 -0.2227 21131TIP3 H128498 6.622 4.419 4.961 1.4678 0.0109 -0.7798 21131TIP3 H228499 6.567 4.558 4.986 0.3103 -0.5886 0.0936 21132TIP3 OH228500 4.714 1.615 9.932 -0.3229 0.0158 -0.0030 21132TIP3 H128501 4.708 1.691 9.874 -2.0300 0.1311 0.2448 21132TIP3 H228502 4.749 1.545 9.877 -1.1168 0.3439 -0.9718 21133TIP3 OH228503 12.105 1.881 12.176 -0.9355 -0.2592 -0.1103 21133TIP3 H128504 12.164 1.809 12.153 -0.4575 0.6978 -2.0382 21133TIP3 H228505 12.050 1.892 12.099 -0.4379 1.9707 -0.2011 21134TIP3 OH228506 8.129 3.885 1.306 0.1629 0.0419 0.1014 21134TIP3 H128507 8.045 3.901 1.263 -0.2090 0.8729 1.0796 21134TIP3 H228508 8.181 3.962 1.286 0.8689 -0.6541 -0.8466 21135TIP3 OH228509 2.573 0.684 11.710 0.2041 -0.1229 0.4422 21135TIP3 H128510 2.559 0.772 11.745 -1.8921 -0.4805 0.6529 21135TIP3 H228511 2.489 0.641 11.721 0.6393 -1.5618 -1.3936 21136TIP3 OH228512 5.126 3.461 1.008 0.3594 -0.2564 -0.0308 21136TIP3 H128513 5.170 3.544 1.023 0.7941 -0.3412 -0.7601 21136TIP3 H228514 5.186 3.412 0.952 -0.2777 -0.7100 -0.3366 21137TIP3 OH228515 8.039 3.227 4.452 -0.4834 -0.1034 -0.8325 21137TIP3 H128516 8.083 3.166 4.511 -0.2555 0.1772 -0.7064 21137TIP3 H228517 8.065 3.314 4.484 -1.9586 0.1040 -0.1281 21138TIP3 OH228518 3.342 1.578 2.069 -0.0462 -0.1870 0.0784 21138TIP3 H128519 3.384 1.559 1.985 -0.2421 -3.7122 0.6224 21138TIP3 H228520 3.413 1.615 2.123 0.8747 -0.6820 -0.7518 21139TIP3 OH228521 10.026 4.348 9.110 0.4687 0.3507 -0.0411 21139TIP3 H128522 10.106 4.384 9.071 0.9126 0.4202 0.9137 21139TIP3 H228523 10.056 4.272 9.160 0.2111 1.3472 1.7188 21140TIP3 OH228524 5.947 11.433 13.497 0.4104 -0.3301 0.3678 21140TIP3 H128525 5.896 11.513 13.482 2.0328 0.8725 1.0094 21140TIP3 H228526 5.959 11.430 13.592 0.8262 -1.0436 0.2994 21141TIP3 OH228527 2.703 9.673 9.773 -0.2443 -0.5445 0.3151 21141TIP3 H128528 2.648 9.749 9.790 1.1821 0.3446 1.1667 21141TIP3 H228529 2.759 9.699 9.700 -0.1970 -1.0436 0.1636 21142TIP3 OH228530 6.978 1.395 2.047 0.1488 -0.2117 0.6908 21142TIP3 H128531 6.885 1.372 2.041 0.6014 -2.2492 0.8480 21142TIP3 H228532 7.002 1.377 2.138 0.4152 1.6653 1.0466 21143TIP3 OH228533 11.834 3.252 10.474 -0.4546 0.3087 0.0268 21143TIP3 H128534 11.852 3.197 10.550 0.2534 1.1227 0.4746 21143TIP3 H228535 11.880 3.210 10.402 -0.0841 0.1914 0.3255 21144TIP3 OH228536 2.769 6.539 5.169 -0.7994 0.0767 -0.0009 21144TIP3 H128537 2.738 6.587 5.246 -2.5933 -0.7666 -0.1301 21144TIP3 H228538 2.799 6.455 5.204 2.4480 1.1962 0.2437 21145TIP3 OH228539 6.017 9.619 12.698 0.3892 0.2680 -0.4914 21145TIP3 H128540 6.061 9.539 12.669 0.4862 -0.0031 0.3948 21145TIP3 H228541 5.974 9.652 12.619 -0.9026 -1.4584 -0.5723 21146TIP3 OH228542 9.387 4.073 4.745 -0.0000 -0.5024 -0.3435 21146TIP3 H128543 9.332 4.107 4.815 -0.4969 -0.6178 -0.6699 21146TIP3 H228544 9.355 3.984 4.730 -0.5028 -0.1677 -1.3250 21147TIP3 OH228545 9.995 5.377 13.315 0.5194 -0.2075 -0.4852 21147TIP3 H128546 9.952 5.367 13.230 2.6293 0.5126 -1.7381 21147TIP3 H228547 9.951 5.450 13.356 -1.8700 -1.8030 -0.0000 21148TIP3 OH228548 10.827 7.163 11.751 0.2002 0.8558 -0.0905 21148TIP3 H128549 10.788 7.177 11.837 0.3081 1.0058 -0.0640 21148TIP3 H228550 10.898 7.227 11.746 -0.2728 1.3460 -0.5895 21149TIP3 OH228551 0.128 6.442 3.514 0.1815 -0.3484 0.3021 21149TIP3 H128552 0.058 6.488 3.561 -0.0616 -0.5294 0.1205 21149TIP3 H228553 0.182 6.513 3.479 -0.0370 -0.2019 0.2551 21150TIP3 OH228554 6.216 3.456 10.847 -0.7779 0.0166 -0.7903 21150TIP3 H128555 6.310 3.455 10.829 -0.0664 0.2961 2.3689 21150TIP3 H228556 6.198 3.369 10.883 -0.8895 1.0753 1.9232 21151TIP3 OH228557 7.322 11.865 3.932 -0.4615 0.0027 0.1650 21151TIP3 H128558 7.314 11.943 3.876 -0.8265 0.4417 0.8170 21151TIP3 H228559 7.260 11.803 3.894 -3.3628 1.5278 2.0707 21152TIP3 OH228560 5.228 0.529 3.534 -0.4408 -0.4008 0.4142 21152TIP3 H128561 5.185 0.578 3.605 0.3640 -0.1392 0.7370 21152TIP3 H228562 5.209 0.579 3.455 1.6947 1.3839 0.9415 21153TIP3 OH228563 11.034 10.914 8.888 -0.1229 0.1464 -0.0247 21153TIP3 H128564 11.031 10.818 8.895 1.2814 -0.0891 -1.9831 21153TIP3 H228565 10.959 10.936 8.833 -0.5144 0.2048 0.5213 21154TIP3 OH228566 7.530 2.135 0.864 -0.2665 -0.7108 -0.1643 21154TIP3 H128567 7.462 2.201 0.849 -0.3830 -0.6273 0.6867 21154TIP3 H228568 7.517 2.071 0.795 -0.5237 -0.1405 -0.6549 21155TIP3 OH228569 11.539 8.994 2.402 -0.0960 0.4022 0.2415 21155TIP3 H128570 11.451 9.021 2.427 -0.0606 0.3868 0.3868 21155TIP3 H228571 11.549 8.906 2.438 -0.7239 -0.3951 -1.4457 21156TIP3 OH228572 2.044 4.889 2.223 -0.2542 -0.4149 -0.1326 21156TIP3 H128573 2.020 4.900 2.315 -1.0631 -1.5405 -0.1897 21156TIP3 H228574 2.129 4.846 2.225 -0.2678 -0.4317 0.0893 21157TIP3 OH228575 4.017 5.770 9.231 -0.3204 -0.5404 0.9374 21157TIP3 H128576 3.927 5.738 9.230 -0.4048 -0.3053 0.6458 21157TIP3 H228577 4.008 5.865 9.239 -0.0859 -0.5560 1.3853 21158TIP3 OH228578 4.867 6.604 9.932 0.6745 0.0151 -0.0696 21158TIP3 H128579 4.858 6.633 10.023 0.5698 2.0342 -0.6829 21158TIP3 H228580 4.955 6.568 9.926 -0.0245 -2.0972 1.3084 21159TIP3 OH228581 9.233 9.392 3.920 -0.6072 -0.4065 -0.5017 21159TIP3 H128582 9.241 9.471 3.867 -3.9243 2.0559 2.1963 21159TIP3 H228583 9.167 9.339 3.875 0.8091 -1.1799 -1.7345 21160TIP3 OH228584 1.564 12.042 0.655 -0.4400 -0.2672 -0.2192 21160TIP3 H128585 1.528 11.996 0.579 0.5355 -2.0949 0.3554 21160TIP3 H228586 1.652 12.005 0.666 -0.1118 0.8184 1.0870 21161TIP3 OH228587 5.685 10.372 11.793 0.2470 0.2490 -0.2740 21161TIP3 H128588 5.744 10.447 11.805 -1.2664 1.4615 -0.1990 21161TIP3 H228589 5.597 10.408 11.802 -0.5459 -1.4653 -0.7022 21162TIP3 OH228590 4.657 0.653 1.768 -0.4387 0.2308 0.1065 21162TIP3 H128591 4.640 0.745 1.788 0.6008 0.6389 -0.7868 21162TIP3 H228592 4.690 0.617 1.850 1.1282 1.1835 -0.0699 21163TIP3 OH228593 10.718 7.624 9.561 0.3242 -0.3231 -0.1060 21163TIP3 H128594 10.712 7.720 9.559 -1.6890 -0.3842 0.6077 21163TIP3 H228595 10.800 7.606 9.606 1.7031 1.0264 -1.9380 21164TIP3 OH228596 0.400 12.242 3.144 -0.1415 -0.0466 -0.2782 21164TIP3 H128597 0.402 12.190 3.225 0.3524 -0.9676 -0.8663 21164TIP3 H228598 0.492 12.248 3.117 -0.3616 -0.2751 -1.1004 21165TIP3 OH228599 10.147 8.725 11.812 -0.3339 -0.0230 -0.0841 21165TIP3 H128600 10.153 8.641 11.857 -1.9237 -0.8643 -1.3082 21165TIP3 H228601 10.064 8.762 11.842 0.7828 1.6131 1.1663 21166TIP3 OH228602 9.746 3.308 13.051 0.5965 -0.6437 0.0901 21166TIP3 H128603 9.651 3.309 13.067 0.6758 -2.7189 1.0387 21166TIP3 H228604 9.785 3.296 13.137 1.9263 2.3218 0.0317 21167TIP3 OH228605 8.044 3.785 13.333 0.1184 0.0388 0.7483 21167TIP3 H128606 8.006 3.707 13.373 -0.3771 0.0934 0.3953 21167TIP3 H228607 8.136 3.762 13.319 -0.3064 -0.9820 -0.5595 21168TIP3 OH228608 7.728 0.122 4.070 0.0277 -0.6083 -0.0401 21168TIP3 H128609 7.788 0.146 4.140 1.6007 -2.2519 -0.7582 21168TIP3 H228610 7.716 0.203 4.020 0.9031 -0.0329 0.6465 21169TIP3 OH228611 2.642 1.683 2.507 -0.2986 0.2372 -0.0957 21169TIP3 H128612 2.674 1.766 2.541 -0.7571 0.7671 -0.9332 21169TIP3 H228613 2.719 1.626 2.507 -0.2866 0.1795 1.8627 21170TIP3 OH228614 4.236 12.141 1.042 0.5835 -0.3318 -0.1001 21170TIP3 H128615 4.169 12.194 1.084 0.5142 2.7370 -3.5233 21170TIP3 H228616 4.286 12.103 1.114 -2.4106 0.4197 2.5871 21171TIP3 OH228617 7.979 8.520 4.406 -0.1910 -0.3289 -0.0041 21171TIP3 H128618 8.059 8.494 4.451 -0.3838 -0.4920 0.2489 21171TIP3 H228619 7.936 8.580 4.466 -0.2522 -0.2332 -0.1442 21172TIP3 OH228620 10.183 10.105 0.419 -0.1160 -0.0140 0.2969 21172TIP3 H128621 10.127 10.046 0.468 -0.0855 0.9170 1.4981 21172TIP3 H228622 10.264 10.110 0.470 -0.2497 1.3129 0.4272 21173TIP3 OH228623 10.637 0.790 4.457 -0.0030 0.8187 -0.0451 21173TIP3 H128624 10.609 0.870 4.501 0.6156 1.2946 -0.4855 21173TIP3 H228625 10.676 0.737 4.526 -0.6588 0.7782 0.2999 21174TIP3 OH228626 5.273 10.691 12.776 0.5295 -0.3899 0.1211 21174TIP3 H128627 5.202 10.693 12.840 0.6858 -0.3947 0.2941 21174TIP3 H228628 5.318 10.608 12.792 2.0417 0.6473 1.6169 21175TIP3 OH228629 11.127 0.575 1.221 0.3650 -0.0314 -0.5441 21175TIP3 H128630 11.123 0.489 1.263 1.3008 0.5906 0.8802 21175TIP3 H228631 11.210 0.574 1.174 0.8058 0.3985 0.2072 21176TIP3 OH228632 4.264 0.878 12.039 -0.4550 0.8461 -0.1213 21176TIP3 H128633 4.174 0.892 12.069 -0.8394 -0.1587 -0.7425 21176TIP3 H228634 4.289 0.794 12.077 -0.5556 0.0918 -1.6191 21177TIP3 OH228635 2.038 0.934 5.591 0.1607 -0.2926 0.3254 21177TIP3 H128636 2.105 0.869 5.613 -0.6348 -0.5930 2.0226 21177TIP3 H228637 1.958 0.883 5.581 0.0866 0.1008 -1.3645 21178TIP3 OH228638 11.921 8.434 12.210 0.1394 -0.7989 0.2940 21178TIP3 H128639 11.927 8.510 12.152 -1.4471 -0.3079 0.7145 21178TIP3 H228640 11.940 8.469 12.297 1.3584 -1.3016 0.2512 21179TIP3 OH228641 6.314 3.070 11.587 -0.5480 -0.3912 -0.0466 21179TIP3 H128642 6.378 3.135 11.556 0.1799 -1.6687 -1.3532 21179TIP3 H228643 6.231 3.098 11.548 -0.8925 1.3502 1.7575 21180TIP3 OH228644 4.218 11.567 9.646 0.3899 0.1534 -0.5035 21180TIP3 H128645 4.203 11.661 9.649 0.1986 0.1055 1.5873 21180TIP3 H228646 4.221 11.546 9.553 0.5546 2.2328 -1.0121 21181TIP3 OH228647 2.127 10.603 1.772 0.1648 0.2191 -0.1704 21181TIP3 H128648 2.218 10.578 1.786 0.5711 1.2585 -0.8631 21181TIP3 H228649 2.112 10.589 1.678 -1.0935 -2.0843 0.2896 21182TIP3 OH228650 8.656 10.559 1.638 -0.4645 -0.2353 -0.5419 21182TIP3 H128651 8.586 10.620 1.619 -0.6931 -0.8332 -1.7217 21182TIP3 H228652 8.617 10.495 1.697 -0.3304 0.5219 0.3921 21183TIP3 OH228653 0.652 10.104 0.257 0.3991 -0.4995 0.1736 21183TIP3 H128654 0.711 10.156 0.311 0.9471 -1.2448 0.3022 21183TIP3 H228655 0.637 10.024 0.306 -1.9367 0.2568 0.8450 21184TIP3 OH228656 3.278 1.016 3.935 0.4727 0.2010 0.2989 21184TIP3 H128657 3.332 1.074 3.990 -1.1074 0.4651 1.6584 21184TIP3 H228658 3.197 1.006 3.984 -1.0555 0.4597 -2.0195 21185TIP3 OH228659 9.546 4.801 9.334 -0.1709 -0.1524 -0.1846 21185TIP3 H128660 9.591 4.857 9.270 -0.1854 2.2368 1.7566 21185TIP3 H228661 9.543 4.853 9.414 -2.2253 -2.0977 1.1316 21186TIP3 OH228662 9.020 9.328 4.498 0.6592 -0.7087 0.4969 21186TIP3 H128663 9.048 9.420 4.496 0.4571 -0.6163 1.5401 21186TIP3 H228664 8.965 9.319 4.420 -1.0974 0.6516 1.4922 21187TIP3 OH228665 10.145 2.266 2.458 -0.0420 0.0145 0.2504 21187TIP3 H128666 10.098 2.227 2.384 -0.2288 0.2869 0.2264 21187TIP3 H228667 10.236 2.236 2.446 -0.3819 -1.3006 0.8319 21188TIP3 OH228668 7.774 11.616 5.602 0.2241 0.2268 -0.3005 21188TIP3 H128669 7.683 11.599 5.578 0.4304 0.4172 -1.2440 21188TIP3 H228670 7.785 11.570 5.685 -0.7150 0.1536 -0.1971 21189TIP3 OH228671 5.439 9.854 0.940 -0.0360 -0.6306 -0.8553 21189TIP3 H128672 5.346 9.834 0.951 0.1895 -0.2528 3.4324 21189TIP3 H228673 5.441 9.924 0.875 -2.5872 -1.5220 -2.0114 21190TIP3 OH228674 10.882 10.469 13.375 0.2761 0.2135 -0.0906 21190TIP3 H128675 10.900 10.400 13.439 -1.7135 1.5122 1.9877 21190TIP3 H228676 10.890 10.551 13.424 -4.5151 1.1932 -0.4416 21191TIP3 OH228677 2.410 0.470 11.955 0.7746 -0.2927 0.5516 21191TIP3 H128678 2.452 0.515 12.028 -0.4357 3.2259 -0.7071 21191TIP3 H228679 2.324 0.443 11.989 2.3489 -4.1507 2.0173 21192TIP3 OH228680 11.273 4.971 2.220 0.1034 -1.1548 1.2172 21192TIP3 H128681 11.352 5.021 2.238 -0.6191 -0.5557 2.9333 21192TIP3 H228682 11.252 4.991 2.129 -1.4300 3.6874 2.3369 21193TIP3 OH228683 11.540 0.282 5.308 -0.3839 -0.1721 0.7783 21193TIP3 H128684 11.579 0.240 5.385 -2.3004 -1.7864 0.9549 21193TIP3 H228685 11.606 0.271 5.240 1.5121 1.6048 2.1980 21194TIP3 OH228686 2.368 6.163 13.759 0.4943 0.1675 0.5187 21194TIP3 H128687 2.440 6.181 13.699 1.6136 -0.8742 1.5114 21194TIP3 H228688 2.366 6.068 13.767 -2.1371 -0.0059 -0.8116 21195TIP3 OH228689 7.077 8.964 12.977 -0.4615 0.3106 -0.1234 21195TIP3 H128690 6.981 8.957 12.977 -0.4626 0.1256 -1.0684 21195TIP3 H228691 7.107 8.875 12.955 -0.0609 0.3113 0.4011 21196TIP3 OH228692 1.915 8.549 10.895 0.5547 -0.8610 0.0848 21196TIP3 H128693 1.987 8.503 10.937 -0.5394 -2.1755 0.5993 21196TIP3 H228694 1.876 8.602 10.964 2.7496 2.2015 -0.8381 21197TIP3 OH228695 8.748 8.699 10.412 -0.3604 0.0607 0.0255 21197TIP3 H128696 8.728 8.738 10.497 0.7355 1.6424 -0.4002 21197TIP3 H228697 8.667 8.709 10.361 -0.1842 1.6514 0.0045 21198TIP3 OH228698 5.411 12.187 13.337 -0.2252 -0.0952 0.8417 21198TIP3 H128699 5.377 12.222 13.255 1.0543 -0.8967 -0.0548 21198TIP3 H228700 5.333 12.174 13.391 -1.2877 -1.1729 -0.8613 21199TIP3 OH228701 1.421 8.207 12.074 -0.1860 -0.3812 0.0945 21199TIP3 H128702 1.469 8.256 12.141 -1.4747 1.5795 -0.3262 21199TIP3 H228703 1.475 8.215 11.995 -0.7417 1.0580 -0.1593 21200TIP3 OH228704 4.785 6.447 3.809 0.2334 -0.5798 0.0447 21200TIP3 H128705 4.804 6.376 3.749 -0.8539 -0.6164 -0.2868 21200TIP3 H228706 4.741 6.405 3.883 0.2503 -0.3466 0.1898 21201TIP3 OH228707 6.156 1.066 9.605 -0.1881 0.1424 -0.1433 21201TIP3 H128708 6.222 1.040 9.670 0.6377 0.1788 -0.9461 21201TIP3 H228709 6.119 1.147 9.640 -1.6608 -1.1804 1.5999 21202TIP3 OH228710 10.698 6.958 10.684 -0.4274 -0.3787 -0.1088 21202TIP3 H128711 10.688 7.040 10.732 -1.0130 -1.2316 1.3229 21202TIP3 H228712 10.790 6.936 10.693 -0.0960 0.5041 -1.1967 21203TIP3 OH228713 2.128 0.915 1.107 0.7149 0.7540 -0.2098 21203TIP3 H128714 2.063 0.845 1.116 0.2013 0.7219 -3.0642 21203TIP3 H228715 2.191 0.899 1.177 0.1877 -2.0937 -0.2683 21204TIP3 OH228716 11.622 5.893 9.829 -0.1623 -0.2014 -0.3066 21204TIP3 H128717 11.665 5.974 9.856 0.1335 -0.5238 0.2169 21204TIP3 H228718 11.684 5.824 9.854 -0.1441 -0.5556 -1.2932 21205TIP3 OH228719 2.014 7.393 11.278 -0.0033 -0.3725 0.2945 21205TIP3 H128720 2.010 7.298 11.284 2.1839 -0.4513 2.0465 21205TIP3 H228721 1.966 7.425 11.354 0.6459 -0.1475 0.6180 21206TIP3 OH228722 3.986 1.080 9.012 0.3676 0.5862 -0.5109 21206TIP3 H128723 3.986 1.127 8.929 -1.7113 -0.8549 -1.4105 21206TIP3 H228724 4.009 0.990 8.988 -0.0515 0.1984 0.5045 21207TIP3 OH228725 2.157 11.034 12.912 0.0063 -0.2370 0.2249 21207TIP3 H128726 2.190 11.107 12.964 0.1863 -0.3980 0.3365 21207TIP3 H228727 2.075 11.067 12.875 1.1540 0.8159 -1.5220 21208TIP3 OH228728 11.682 10.401 4.177 0.2909 0.3201 0.4576 21208TIP3 H128729 11.722 10.398 4.090 -0.5692 0.6810 0.0478 21208TIP3 H228730 11.749 10.363 4.234 1.0071 0.4068 -0.2981 21209TIP3 OH228731 5.302 7.996 0.483 0.1477 0.1466 0.3137 21209TIP3 H128732 5.304 8.061 0.412 0.0584 0.2220 0.3797 21209TIP3 H228733 5.360 7.926 0.453 -0.5773 -0.2335 -0.2234 21210TIP3 OH228734 7.816 2.397 1.966 0.2830 1.0965 0.0079 21210TIP3 H128735 7.797 2.404 2.060 0.7936 0.5658 0.1590 21210TIP3 H228736 7.817 2.488 1.935 3.1567 1.5566 1.1461 21211TIP3 OH228737 1.676 7.492 11.777 0.8519 0.3439 0.2413 21211TIP3 H128738 1.683 7.582 11.809 -0.0376 0.1837 0.9317 21211TIP3 H228739 1.633 7.444 11.848 0.9891 -0.5534 -0.2590 21212TIP3 OH228740 11.655 2.261 12.545 -0.6366 -0.2063 -0.4575 21212TIP3 H128741 11.581 2.317 12.569 -0.8579 -0.3471 -0.7940 21212TIP3 H228742 11.664 2.200 12.618 0.5175 1.1459 0.5809 21213TIP3 OH228743 0.751 1.837 2.594 -0.1974 -0.4082 -0.0526 21213TIP3 H128744 0.661 1.805 2.595 0.3587 -2.2013 -1.5223 21213TIP3 H228745 0.763 1.870 2.505 0.9861 -1.4610 -0.3121 21214TIP3 OH228746 3.224 7.600 13.206 0.3920 -0.5638 0.0579 21214TIP3 H128747 3.245 7.509 13.231 0.9953 -0.2570 0.7056 21214TIP3 H228748 3.261 7.610 13.119 0.6310 -0.8387 0.1265 21215TIP3 OH228749 4.092 3.065 1.751 0.5232 0.0179 -0.1189 21215TIP3 H128750 4.184 3.074 1.775 0.1438 2.3803 0.7059 21215TIP3 H228751 4.045 3.111 1.821 -1.3920 -2.0368 0.0459 21216TIP3 OH228752 1.642 0.799 8.907 -0.4506 0.1030 -0.1047 21216TIP3 H128753 1.710 0.810 8.973 -2.0892 1.1378 1.4959 21216TIP3 H228754 1.616 0.888 8.884 0.5614 -0.1771 -2.7742 21217TIP3 OH228755 6.965 0.789 13.440 -0.2913 -0.2406 -0.1699 21217TIP3 H128756 6.935 0.817 13.526 -0.5026 -0.3307 -0.2144 21217TIP3 H228757 6.951 0.866 13.384 1.2781 0.3507 0.1991 21218TIP3 OH228758 7.191 6.981 10.714 0.2340 0.2259 0.8905 21218TIP3 H128759 7.140 6.998 10.793 -0.6858 -0.6711 0.5125 21218TIP3 H228760 7.245 7.059 10.702 1.1927 -0.0484 3.0029 21219TIP3 OH228761 7.451 0.331 11.783 -0.2905 0.1499 0.6535 21219TIP3 H128762 7.413 0.264 11.725 -0.6164 -0.9327 2.0724 21219TIP3 H228763 7.541 0.341 11.752 -0.3007 -0.8006 0.2785 21220TIP3 OH228764 3.820 2.471 1.662 -0.6773 0.2394 0.7624 21220TIP3 H128765 3.816 2.496 1.570 2.9569 -1.1137 0.0690 21220TIP3 H228766 3.735 2.429 1.679 -1.8901 1.5147 -1.5716 21221TIP3 OH228767 5.952 11.473 3.361 -0.3657 0.2667 0.6666 21221TIP3 H128768 5.959 11.403 3.296 1.9821 1.1414 -0.1349 21221TIP3 H228769 5.982 11.433 3.443 -3.0366 -0.7483 1.2732 21222TIP3 OH228770 12.103 12.129 9.835 0.2485 -0.2585 0.0943 21222TIP3 H128771 12.119 12.111 9.927 -0.1968 -2.8420 -0.2463 21222TIP3 H228772 12.009 12.148 9.830 0.3074 0.0621 0.1880 21223TIP3 OH228773 6.293 8.994 0.085 -0.0571 0.1074 -0.0926 21223TIP3 H128774 6.243 8.916 0.064 1.6361 -1.1725 0.3788 21223TIP3 H228775 6.282 9.052 0.010 -2.2512 -0.0590 0.0344 21224TIP3 OH228776 9.747 4.082 0.402 0.3097 0.2839 -0.1939 21224TIP3 H128777 9.706 4.140 0.339 -1.1485 -0.9968 -0.4888 21224TIP3 H228778 9.796 4.019 0.348 -0.7311 -0.6583 -0.0750 21225TIP3 OH228779 7.558 5.401 11.987 0.1614 0.5296 0.0003 21225TIP3 H128780 7.628 5.454 11.947 -0.3826 0.1099 -1.5715 21225TIP3 H228781 7.567 5.417 12.081 0.0397 3.4162 -0.3928 21226TIP3 OH228782 4.390 3.845 9.184 -0.0957 -0.3848 -0.2817 21226TIP3 H128783 4.380 3.931 9.226 1.5108 -0.0198 -0.5649 21226TIP3 H228784 4.375 3.782 9.254 -0.2611 0.1618 0.1854 21227TIP3 OH228785 4.262 9.282 13.712 -0.0761 1.1740 -0.3975 21227TIP3 H128786 4.246 9.366 13.755 -2.9241 0.5051 0.0317 21227TIP3 H228787 4.252 9.217 13.782 1.0988 0.3888 -0.9300 21228TIP3 OH228788 1.193 8.434 11.095 0.0319 -0.6499 -0.1857 21228TIP3 H128789 1.241 8.482 11.162 -0.9816 0.1768 -0.0262 21228TIP3 H228790 1.101 8.450 11.115 -0.2988 -0.8703 -1.4162 21229TIP3 OH228791 9.387 11.752 1.668 0.2419 -0.0454 0.1373 21229TIP3 H128792 9.294 11.741 1.689 0.2689 -1.5459 -0.3703 21229TIP3 H228793 9.433 11.715 1.744 0.4370 0.7319 0.4059 21230TIP3 OH228794 2.451 0.667 3.607 0.8334 0.5528 0.3077 21230TIP3 H128795 2.366 0.624 3.605 1.5639 -0.9138 -0.9076 21230TIP3 H228796 2.430 0.760 3.620 -0.9562 0.2478 -0.0956 21231TIP3 OH228797 10.208 10.056 10.370 0.4169 0.1668 0.8595 21231TIP3 H128798 10.158 10.055 10.289 0.8768 1.8531 0.5215 21231TIP3 H228799 10.295 10.025 10.345 -0.1569 -1.9759 1.2903 21232TIP3 OH228800 9.996 11.087 2.431 -0.0267 -0.4891 -0.4523 21232TIP3 H128801 9.991 11.083 2.335 -0.3345 -0.4217 -0.4396 21232TIP3 H228802 9.946 11.165 2.454 1.2767 0.3464 -0.3238 21233TIP3 OH228803 10.072 2.365 5.222 0.2972 0.1273 0.0364 21233TIP3 H128804 10.132 2.304 5.266 -0.1762 0.8968 1.8358 21233TIP3 H228805 10.129 2.417 5.166 0.9466 -0.8284 -0.2278 21234TIP3 OH228806 2.712 4.484 12.848 0.4111 -0.2367 -0.5472 21234TIP3 H128807 2.693 4.574 12.874 -1.5628 -1.6239 3.7413 21234TIP3 H228808 2.801 4.467 12.879 -0.1065 -0.4115 0.8876 21235TIP3 OH228809 5.463 7.397 10.535 -0.2091 0.5193 -0.1295 21235TIP3 H128810 5.426 7.460 10.473 -3.7858 -0.1235 1.1069 21235TIP3 H228811 5.477 7.318 10.482 -0.8897 0.7328 -0.6528 21236TIP3 OH228812 0.363 9.672 1.638 -0.2151 0.6855 -0.3309 21236TIP3 H128813 0.421 9.711 1.573 -1.2789 1.4009 -0.8715 21236TIP3 H228814 0.410 9.681 1.721 0.3311 1.4803 -0.7183 21237TIP3 OH228815 0.833 11.682 4.350 0.3624 0.1164 -0.7307 21237TIP3 H128816 0.884 11.762 4.354 0.8293 -0.2043 2.4028 21237TIP3 H228817 0.744 11.709 4.372 -0.0654 0.0733 -2.2383 21238TIP3 OH228818 4.647 8.401 2.996 0.5397 -0.4308 -0.2660 21238TIP3 H128819 4.568 8.442 2.962 0.6512 -0.0811 -0.1069 21238TIP3 H228820 4.698 8.473 3.034 -0.0072 -0.9323 1.5046 21239TIP3 OH228821 7.453 11.725 0.010 0.7569 0.1542 0.0491 21239TIP3 H128822 7.376 11.670 14.230 -0.2656 1.5510 -0.0048 21239TIP3 H228823 7.518 11.690 14.181 -0.5180 0.2087 -1.3767 21240TIP3 OH228824 1.131 7.233 10.750 0.4457 -0.5154 0.0756 21240TIP3 H128825 1.083 7.160 10.788 2.5441 -0.3930 3.3415 21240TIP3 H228826 1.207 7.193 10.707 2.2230 -0.3811 2.8506 21241TIP3 OH228827 2.316 11.763 11.996 -0.1050 0.0333 -0.5719 21241TIP3 H128828 2.395 11.715 11.972 -0.2389 0.0415 -1.0288 21241TIP3 H228829 2.255 11.748 11.924 -1.4918 -2.1116 0.9348 21242TIP3 OH228830 3.518 3.778 12.515 0.2748 -0.0865 -0.1524 21242TIP3 H128831 3.430 3.748 12.535 -0.3526 -0.0183 -2.4425 21242TIP3 H228832 3.552 3.812 12.598 -0.9799 -2.1530 1.2875 21243TIP3 OH228833 6.957 5.870 11.134 -0.0144 -0.1226 -0.2626 21243TIP3 H128834 6.945 5.780 11.165 -0.2414 -0.7574 -2.0949 21243TIP3 H228835 6.913 5.924 11.200 -2.8259 -1.5756 -0.7881 21244TIP3 OH228836 0.902 5.051 9.754 0.7624 0.0551 0.4003 21244TIP3 H128837 0.887 4.964 9.791 0.3287 0.2999 0.8175 21244TIP3 H228838 0.838 5.107 9.798 -1.6326 -0.0766 -2.5709 21245TIP3 OH228839 11.328 8.101 1.960 -0.2475 0.0118 0.0575 21245TIP3 H128840 11.255 8.107 1.898 -0.0636 -0.1724 -0.1804 21245TIP3 H228841 11.399 8.148 1.918 -0.5708 1.2088 0.8111 21246TIP3 OH228842 11.425 5.131 12.844 -0.1945 -0.3744 0.4168 21246TIP3 H128843 11.394 5.162 12.759 0.2504 -1.2787 -0.0960 21246TIP3 H228844 11.431 5.210 12.898 -2.4662 -0.0124 0.2797 21247TIP3 OH228845 6.940 3.678 1.169 -0.0071 0.2234 0.4349 21247TIP3 H128846 6.978 3.685 1.256 -0.8092 1.2273 0.7214 21247TIP3 H228847 7.008 3.636 1.116 0.8238 0.4197 1.3245 21248TIP3 OH228848 1.094 7.273 11.577 0.1785 0.5065 -0.1275 21248TIP3 H128849 1.092 7.304 11.487 -0.9139 0.1997 -0.2342 21248TIP3 H228850 1.167 7.212 11.580 -0.7703 -0.7674 -1.2873 21249TIP3 OH228851 4.205 1.699 12.953 -0.7067 0.0988 -0.0427 21249TIP3 H128852 4.263 1.764 12.993 0.3466 -0.8261 -0.0357 21249TIP3 H228853 4.167 1.653 13.027 1.4427 -1.7895 -0.0053 21250TIP3 OH228854 0.483 6.712 3.107 -0.5852 0.0223 0.1083 21250TIP3 H128855 0.462 6.789 3.054 -0.3883 0.2368 0.3348 21250TIP3 H228856 0.493 6.641 3.043 1.2630 0.6106 -0.3339 21251TIP3 OH228857 7.154 0.013 10.054 0.2880 0.2732 -0.4967 21251TIP3 H128858 7.080 0.038 10.110 -0.4753 0.5119 -1.5669 21251TIP3 H228859 7.205 12.213 10.107 -0.3505 0.5737 0.4897 21252TIP3 OH228860 0.993 6.710 2.415 -0.1704 0.4211 0.3398 21252TIP3 H128861 0.964 6.628 2.373 0.4430 -0.2336 1.1533 21252TIP3 H228862 0.925 6.773 2.393 -0.4343 -0.1880 -0.6893 21253TIP3 OH228863 5.753 1.083 5.207 0.1494 0.0127 -0.2195 21253TIP3 H128864 5.701 1.161 5.188 -1.2242 -1.1089 -1.2789 21253TIP3 H228865 5.713 1.046 5.286 -0.0810 -0.3320 -0.4912 21254TIP3 OH228866 3.268 4.700 12.918 -0.1773 0.4824 -0.2457 21254TIP3 H128867 3.278 4.684 12.824 -1.6408 1.1264 -0.5387 21254TIP3 H228868 3.250 4.794 12.924 1.1580 0.6841 0.8020 21255TIP3 OH228869 3.423 10.126 3.139 0.8944 0.3423 0.1765 21255TIP3 H128870 3.397 10.116 3.230 1.7045 -0.7996 0.3138 21255TIP3 H228871 3.503 10.073 3.131 -0.2037 -1.1701 -1.6524 21256TIP3 OH228872 8.946 3.419 1.141 -0.8940 -0.3244 0.1799 21256TIP3 H128873 8.899 3.418 1.057 0.6947 -2.4865 -0.7635 21256TIP3 H228874 9.014 3.486 1.129 -1.2116 -0.0194 0.0681 21257TIP3 OH228875 5.777 8.017 3.298 0.2187 -0.2444 -0.1698 21257TIP3 H128876 5.838 8.085 3.271 -2.0475 1.2487 -1.9096 21257TIP3 H228877 5.724 8.059 3.367 -1.2943 -0.1227 -1.3605 21258TIP3 OH228878 5.118 6.259 2.584 0.8086 -0.8562 -0.0120 21258TIP3 H128879 5.095 6.169 2.604 -0.8765 -0.3913 0.3128 21258TIP3 H228880 5.095 6.308 2.663 0.6160 0.0264 -0.6019 21259TIP3 OH228881 10.561 4.910 10.635 0.1186 0.1260 0.4512 21259TIP3 H128882 10.531 4.953 10.555 0.9010 -0.6174 -0.2614 21259TIP3 H228883 10.574 4.982 10.697 -2.4592 0.5496 0.6215 21260TIP3 OH228884 6.853 0.330 3.904 0.0631 0.4647 0.2701 21260TIP3 H128885 6.827 0.396 3.840 0.9037 0.0892 -0.4677 21260TIP3 H228886 6.909 0.377 3.966 2.4584 0.0408 -1.4613 21261TIP3 OH228887 4.521 4.313 12.924 -0.1909 -0.3978 0.8236 21261TIP3 H128888 4.578 4.359 12.986 0.9042 0.4864 -0.7679 21261TIP3 H228889 4.471 4.252 12.978 1.2758 -0.2261 2.4524 21262TIP3 OH228890 1.710 5.910 1.603 -0.1415 -0.3131 -0.0201 21262TIP3 H128891 1.637 5.856 1.572 0.0910 -1.0095 0.6063 21262TIP3 H228892 1.684 6.000 1.582 -0.7946 -0.6163 -0.5648 21263TIP3 OH228893 2.651 7.102 11.128 0.4932 -0.2697 0.1878 21263TIP3 H128894 2.604 7.154 11.194 -0.1472 -1.6969 0.8986 21263TIP3 H228895 2.584 7.076 11.065 0.9847 0.5268 -0.6923 21264TIP3 OH228896 11.309 10.996 3.640 -0.4082 0.0977 -0.2413 21264TIP3 H128897 11.257 11.072 3.667 -0.3170 -0.0976 0.5120 21264TIP3 H228898 11.246 10.924 3.636 -0.1048 -0.3206 1.4625 21265TIP3 OH228899 1.528 9.171 4.330 -0.7214 0.3314 0.1248 21265TIP3 H128900 1.509 9.225 4.407 -1.2711 -1.6309 1.4546 21265TIP3 H228901 1.622 9.181 4.316 -0.2606 -0.6118 2.1947 21266TIP3 OH228902 8.497 12.073 11.956 0.4267 0.1690 0.3427 21266TIP3 H128903 8.514 11.979 11.963 -1.9552 -0.2435 1.5486 21266TIP3 H228904 8.501 12.105 12.045 0.7470 1.1300 -0.0096 21267TIP3 OH228905 8.145 4.305 10.151 0.5317 0.1638 0.3321 21267TIP3 H128906 8.102 4.307 10.236 0.6805 2.4955 0.4279 21267TIP3 H228907 8.077 4.277 10.089 -0.3737 1.1465 0.8550 21268TIP3 OH228908 4.435 7.861 3.726 -0.0397 0.1756 0.3327 21268TIP3 H128909 4.411 7.890 3.814 -1.7911 0.5529 -0.2227 21268TIP3 H228910 4.371 7.903 3.669 0.6959 -0.5363 -1.0673 21269TIP3 OH228911 10.755 6.963 2.649 -0.0113 0.0847 0.1508 21269TIP3 H128912 10.822 7.031 2.636 3.2632 -2.6065 1.4920 21269TIP3 H228913 10.735 6.933 2.560 -1.2221 2.3715 -0.4376 21270TIP3 OH228914 4.644 5.584 9.157 0.1115 0.3640 -0.3599 21270TIP3 H128915 4.632 5.489 9.157 0.0535 0.3718 -0.3887 21270TIP3 H228916 4.595 5.614 9.233 -0.9238 0.5080 -1.0629 21271TIP3 OH228917 8.397 4.623 8.769 0.5070 0.6782 -0.1857 21271TIP3 H128918 8.401 4.699 8.711 3.7898 1.8977 1.4050 21271TIP3 H228919 8.471 4.569 8.742 -0.2451 -0.6956 0.4034 21272TIP3 OH228920 4.728 8.820 0.169 0.0236 -0.5773 -0.3327 21272TIP3 H128921 4.715 8.879 0.095 0.6788 0.8005 0.6001 21272TIP3 H228922 4.795 8.863 0.223 -0.1448 -1.7247 0.8603 21273TIP3 OH228923 1.923 2.625 9.977 0.0876 0.7080 0.0185 21273TIP3 H128924 1.937 2.550 9.918 0.0310 0.1116 0.7444 21273TIP3 H228925 2.008 2.639 10.019 0.4340 1.8587 -1.0120 21274TIP3 OH228926 6.737 10.511 2.975 -0.3528 -0.4366 -0.5913 21274TIP3 H128927 6.772 10.578 2.916 -0.3991 -1.2923 -1.6150 21274TIP3 H228928 6.651 10.544 3.000 0.2456 0.6286 0.1847 21275TIP3 OH228929 7.302 10.699 11.133 0.0199 -0.1960 -0.4778 21275TIP3 H128930 7.260 10.784 11.120 1.1624 0.3256 -0.8514 21275TIP3 H228931 7.317 10.665 11.045 0.0045 -0.5679 -0.3410 21276TIP3 OH228932 2.937 11.766 3.261 0.4065 -0.3835 -0.0732 21276TIP3 H128933 3.031 11.786 3.259 0.6855 -1.6781 -0.9158 21276TIP3 H228934 2.896 11.849 3.284 1.8968 -0.3100 2.8390 21277TIP3 OH228935 7.358 10.307 12.596 0.1717 -0.4175 -0.3105 21277TIP3 H128936 7.320 10.317 12.508 -1.4038 0.9903 0.4696 21277TIP3 H228937 7.452 10.315 12.582 0.0352 -1.3564 -2.0007 21278TIP3 OH228938 11.465 3.018 12.383 0.3051 0.3633 -0.4076 21278TIP3 H128939 11.453 3.112 12.369 0.8740 0.6738 1.0150 21278TIP3 H228940 11.519 2.989 12.310 -1.1825 0.8009 -1.7360 21279TIP3 OH228941 1.026 9.238 4.310 0.0334 -0.5766 0.1472 21279TIP3 H128942 1.033 9.174 4.380 -1.3485 -0.4643 0.4165 21279TIP3 H228943 1.115 9.272 4.299 0.4694 -1.3688 1.0936 21280TIP3 OH228944 4.778 0.529 12.612 -0.1918 -0.2768 0.3826 21280TIP3 H128945 4.780 0.498 12.522 4.1075 1.2695 -0.2719 21280TIP3 H228946 4.808 0.455 12.664 -2.7313 -1.1891 0.7131 21281TIP3 OH228947 8.059 4.209 1.085 -0.1942 -0.1159 -0.5519 21281TIP3 H128948 8.037 4.302 1.092 -2.5176 -0.4643 -1.8641 21281TIP3 H228949 8.121 4.193 1.155 -0.6126 2.1911 0.4330 21282TIP3 OH228950 2.870 11.843 13.946 -0.0986 -0.2075 -0.5498 21282TIP3 H128951 2.946 11.902 13.939 0.5128 -0.8510 0.4656 21282TIP3 H228952 2.909 11.756 13.958 -1.0073 -0.5168 0.1796 21283TIP3 OH228953 10.351 5.710 3.943 0.4821 -0.5626 0.2852 21283TIP3 H128954 10.296 5.648 3.991 1.3976 -0.3247 1.7157 21283TIP3 H228955 10.292 5.751 3.880 -0.0824 -3.1598 -1.0272 21284TIP3 OH228956 5.233 7.937 10.814 0.3599 -0.1194 0.3748 21284TIP3 H128957 5.229 7.847 10.782 0.2538 0.1182 -0.2943 21284TIP3 H228958 5.236 7.928 10.910 -2.7104 -0.7642 0.5181 21285TIP3 OH228959 11.109 2.790 12.294 0.1669 0.0968 -0.3031 21285TIP3 H128960 11.065 2.853 12.350 1.6544 1.8877 -1.0234 21285TIP3 H228961 11.041 2.728 12.269 -0.6207 -0.5964 3.1326 21286TIP3 OH228962 11.124 9.690 4.680 -0.0946 -0.1719 -0.1818 21286TIP3 H128963 11.218 9.674 4.685 -0.3495 -1.7089 0.2045 21286TIP3 H228964 11.103 9.681 4.587 0.2211 0.8410 -0.3691 21287TIP3 OH228965 3.356 2.567 12.642 0.0877 -0.7258 -0.0857 21287TIP3 H128966 3.335 2.658 12.621 2.0731 0.0431 0.9991 21287TIP3 H228967 3.317 2.516 12.571 -0.2046 1.0603 -1.2549 21288TIP3 OH228968 6.074 6.022 1.288 -0.0370 -0.4862 0.1599 21288TIP3 H128969 6.140 5.966 1.327 0.4012 0.3182 0.6141 21288TIP3 H228970 6.107 6.040 1.200 -0.7880 -1.9122 -0.4434 21289TIP3 OH228971 12.127 7.164 2.218 -0.0770 -0.0879 0.2749 21289TIP3 H128972 12.177 7.198 2.292 1.3320 -2.7272 0.6599 21289TIP3 H228973 12.060 7.109 2.258 0.4163 -1.1865 -0.3691 21290TIP3 OH228974 12.092 0.674 9.339 0.3988 0.2103 0.4808 21290TIP3 H128975 12.006 0.714 9.353 0.5254 0.5417 0.3443 21290TIP3 H228976 12.152 0.749 9.332 0.7728 -0.0288 1.0403 21291TIP3 OH228977 4.586 11.324 2.845 -0.3596 -0.0407 0.2679 21291TIP3 H128978 4.613 11.399 2.792 -2.2573 0.0888 -0.5955 21291TIP3 H228979 4.510 11.288 2.798 0.5193 -2.5434 0.6323 21292TIP3 OH228980 6.438 2.988 4.509 0.2046 -0.0423 0.5871 21292TIP3 H128981 6.368 3.030 4.460 0.1085 0.2847 1.0008 21292TIP3 H228982 6.515 2.995 4.452 0.3095 1.1271 0.8527 21293TIP3 OH228983 11.407 3.646 1.954 1.2596 0.0197 0.7050 21293TIP3 H128984 11.389 3.591 2.031 1.6900 -2.2752 -0.7344 21293TIP3 H228985 11.321 3.659 1.913 1.1860 0.2646 0.9327 21294TIP3 OH228986 11.344 5.560 11.063 -0.0069 -0.2860 0.0468 21294TIP3 H128987 11.266 5.504 11.065 -0.8774 0.7587 -1.7956 21294TIP3 H228988 11.344 5.597 10.975 1.3468 1.5029 0.7456 21295TIP3 OH228989 10.121 7.469 10.066 0.0130 -0.7195 -0.1103 21295TIP3 H128990 10.068 7.498 10.140 2.2860 2.0072 0.6049 21295TIP3 H228991 10.191 7.418 10.105 1.1953 0.6868 -0.3010 21296TIP3 OH228992 4.325 11.174 12.116 0.6131 0.7087 -0.3879 21296TIP3 H128993 4.261 11.114 12.155 2.0807 -0.9360 -0.3719 21296TIP3 H228994 4.284 11.260 12.122 -0.8276 -0.0299 1.2416 21297TIP3 OH228995 11.013 2.054 0.424 0.6494 -0.1606 0.2751 21297TIP3 H128996 11.090 2.089 0.380 0.8697 0.4791 1.1361 21297TIP3 H228997 11.009 1.963 0.397 2.5299 -0.5891 1.2956 21298TIP3 OH228998 11.046 6.626 0.705 -0.2581 -0.2182 -0.1011 21298TIP3 H128999 11.010 6.684 0.773 -0.8767 -0.4396 -0.2316 21298TIP3 H229000 11.042 6.539 0.744 0.8306 -0.1709 0.1603 21299TIP3 OH229001 1.297 10.815 2.402 -0.1740 0.2133 0.2455 21299TIP3 H129002 1.305 10.862 2.319 -2.3526 -0.8916 -0.6986 21299TIP3 H229003 1.229 10.863 2.450 0.3288 0.2457 0.9298 21300TIP3 OH229004 3.848 9.198 10.272 0.1714 -0.9403 0.2201 21300TIP3 H129005 3.848 9.258 10.198 0.6074 -1.1989 0.0107 21300TIP3 H229006 3.815 9.250 10.345 -1.7848 -1.1093 -0.4917 21301TIP3 OH229007 1.577 2.171 1.870 0.3557 0.3294 0.4054 21301TIP3 H129008 1.499 2.133 1.830 1.2910 -0.8560 -0.4219 21301TIP3 H229009 1.616 2.098 1.919 0.6175 1.0718 1.3347 21302TIP3 OH229010 4.581 0.112 13.532 0.1321 0.9438 0.5904 21302TIP3 H129011 4.618 0.035 13.487 2.6908 1.3476 1.8413 21302TIP3 H229012 4.487 0.092 13.540 0.1469 -0.6225 -1.8481 21303TIP3 OH229013 9.961 4.308 10.717 0.7011 -0.1776 -0.2316 21303TIP3 H129014 10.019 4.385 10.723 -0.9066 0.9682 1.8871 21303TIP3 H229015 9.901 4.329 10.646 0.4335 0.4324 0.1665 21304TIP3 OH229016 10.037 2.507 0.425 -0.8117 0.4698 -0.1019 21304TIP3 H129017 10.088 2.430 0.450 -0.7568 0.0856 -1.3480 21304TIP3 H229018 9.959 2.503 0.480 -0.6709 -0.3031 0.0558 21305TIP3 OH229019 8.336 10.376 9.149 0.2496 0.1798 0.3180 21305TIP3 H129020 8.371 10.439 9.212 -0.9688 1.8349 -0.5609 21305TIP3 H229021 8.392 10.385 9.072 -0.9755 1.6220 -0.4800 21306TIP3 OH229022 3.987 2.410 11.891 -0.0085 0.4450 -0.2893 21306TIP3 H129023 3.994 2.389 11.798 2.2149 -0.9390 0.1220 21306TIP3 H229024 4.003 2.327 11.936 0.8164 1.4255 1.3328 21307TIP3 OH229025 10.897 9.697 11.178 -0.0921 -0.2193 0.2616 21307TIP3 H129026 10.853 9.735 11.102 0.5610 0.5061 0.2310 21307TIP3 H229027 10.827 9.657 11.229 -0.7783 0.8609 0.1861 21308TIP3 OH229028 8.882 11.238 4.965 0.1404 0.2913 -0.3361 21308TIP3 H129029 8.788 11.223 4.975 0.6050 -1.1415 3.8734 21308TIP3 H229030 8.911 11.167 4.907 -1.1352 -0.5632 0.0226 21309TIP3 OH229031 10.889 0.995 4.790 0.4189 0.0160 0.5136 21309TIP3 H129032 10.858 1.085 4.780 0.4811 0.0535 0.6622 21309TIP3 H229033 10.946 0.980 4.714 -1.2649 -0.6050 -0.6974 21310TIP3 OH229034 11.782 7.594 9.213 0.1732 0.2554 -0.0525 21310TIP3 H129035 11.775 7.498 9.216 -0.9353 0.2560 -1.3826 21310TIP3 H229036 11.838 7.611 9.137 -0.2889 0.6694 -0.3052 21311TIP3 OH229037 5.513 12.033 1.271 -0.2946 0.0337 -0.0049 21311TIP3 H129038 5.431 11.987 1.292 0.3894 -1.5831 -0.7075 21311TIP3 H229039 5.576 12.000 1.336 0.8323 -2.0315 -1.9853 21312TIP3 OH229040 9.246 0.129 2.204 0.5163 0.7383 0.5252 21312TIP3 H129041 9.258 0.078 2.123 1.8724 -0.2131 1.2710 21312TIP3 H229042 9.183 0.078 2.254 -0.3751 1.3637 0.0549 21313TIP3 OH229043 7.955 8.178 0.174 -0.4120 0.3161 -0.1372 21313TIP3 H129044 7.890 8.109 0.158 -1.8787 0.8364 2.7785 21313TIP3 H229045 8.004 8.147 0.251 -0.0483 1.8007 0.2631 21314TIP3 OH229046 3.130 3.218 9.633 0.0104 -0.3379 -0.1877 21314TIP3 H129047 3.143 3.197 9.541 -2.0346 -0.5549 -0.4835 21314TIP3 H229048 3.077 3.145 9.666 -0.6227 0.5263 0.7411 21315TIP3 OH229049 11.531 11.671 13.161 -0.2794 -0.6787 0.5039 21315TIP3 H129050 11.545 11.584 13.198 0.8404 -0.8429 -0.2434 21315TIP3 H229051 11.456 11.660 13.102 0.8503 -1.5914 -0.8634 21316TIP3 OH229052 1.542 5.154 11.862 -0.1918 -0.6869 -0.0899 21316TIP3 H129053 1.465 5.204 11.834 -0.4427 -1.6647 -1.2609 21316TIP3 H229054 1.536 5.073 11.812 0.9078 -1.3281 0.7908 21317TIP3 OH229055 1.763 11.013 4.387 0.0699 -0.0711 -0.0906 21317TIP3 H129056 1.835 11.062 4.347 -0.1469 -0.3451 -0.8323 21317TIP3 H229057 1.766 10.927 4.344 0.5023 -0.7588 1.2421 21318TIP3 OH229058 9.511 7.792 0.989 0.0381 0.2532 0.4980 21318TIP3 H129059 9.417 7.791 1.008 -0.0735 -0.0606 -0.0456 21318TIP3 H229060 9.552 7.789 1.075 -0.4415 1.0561 0.7683 21319TIP3 OH229061 4.662 7.890 5.062 0.4265 0.3274 -0.0593 21319TIP3 H129062 4.576 7.849 5.053 0.8180 -0.5110 -0.0742 21319TIP3 H229063 4.723 7.828 5.021 1.1091 0.6229 0.4862 21320TIP3 OH229064 5.718 7.632 13.604 0.2482 0.0805 0.4250 21320TIP3 H129065 5.795 7.688 13.598 -0.1835 0.6465 0.0443 21320TIP3 H229066 5.682 7.650 13.690 -0.4469 1.1525 -0.0675 21321TIP3 OH229067 0.833 2.156 4.676 0.2762 0.0846 0.2182 21321TIP3 H129068 0.903 2.103 4.638 -1.6652 -0.9751 -2.1510 21321TIP3 H229069 0.773 2.092 4.714 -1.8680 0.4451 -2.2622 21322TIP3 OH229070 1.028 2.884 3.006 -0.3189 0.2932 -0.3446 21322TIP3 H129071 1.021 2.953 3.071 0.4304 -0.8238 0.9755 21322TIP3 H229072 1.108 2.836 3.030 -0.6096 -0.7961 -1.4385 21323TIP3 OH229073 2.426 12.238 1.430 0.0741 0.4610 -0.0017 21323TIP3 H129074 2.354 12.210 1.373 -0.1474 0.6426 0.1885 21323TIP3 H229075 2.503 12.193 1.395 -0.1329 0.2596 -0.2014 21324TIP3 OH229076 8.259 11.388 9.567 -0.1249 -0.8167 0.6704 21324TIP3 H129077 8.207 11.405 9.646 -0.6281 1.7314 -0.1271 21324TIP3 H229078 8.202 11.413 9.494 0.8085 -1.8427 -0.4561 21325TIP3 OH229079 5.865 11.627 2.608 0.3419 -0.0417 -0.2937 21325TIP3 H129080 5.856 11.614 2.514 0.7334 -0.3334 -0.2905 21325TIP3 H229081 5.785 11.590 2.645 1.3801 -2.4115 -0.2866 21326TIP3 OH229082 7.011 8.755 1.856 0.1330 -0.7481 -0.3760 21326TIP3 H129083 6.940 8.808 1.820 -0.6067 -0.3847 1.5404 21326TIP3 H229084 6.997 8.756 1.950 3.2182 0.1484 0.1861 21327TIP3 OH229085 9.348 3.839 9.215 -0.2694 0.9812 -0.5122 21327TIP3 H129086 9.334 3.875 9.127 -1.8011 0.6161 -0.4438 21327TIP3 H229087 9.442 3.848 9.230 0.0817 0.7186 -2.3364 21328TIP3 OH229088 2.248 0.806 0.457 0.5297 -0.1206 0.4130 21328TIP3 H129089 2.270 0.717 0.432 -0.0032 -0.4171 0.9777 21328TIP3 H229090 2.314 0.830 0.522 2.0601 0.7349 -1.3400 21329TIP3 OH229091 11.134 1.847 13.306 0.3582 -0.1170 -0.5315 21329TIP3 H129092 11.225 1.826 13.329 0.3186 -0.8874 -1.0688 21329TIP3 H229093 11.129 1.942 13.315 1.1710 -0.0876 -0.3180 21330TIP3 OH229094 1.691 1.791 5.198 -0.3255 -0.3115 0.1106 21330TIP3 H129095 1.663 1.862 5.255 -0.5998 0.6121 -1.1377 21330TIP3 H229096 1.613 1.737 5.186 0.1570 -1.5694 2.0083 21331TIP3 OH229097 9.094 6.593 3.739 -0.3203 0.7347 0.0849 21331TIP3 H129098 9.085 6.687 3.726 -1.6854 0.2859 -3.0584 21331TIP3 H229099 9.006 6.564 3.765 0.0636 0.2762 0.9238 21332TIP3 OH229100 3.583 2.810 10.836 0.1684 -0.0856 0.3174 21332TIP3 H129101 3.657 2.858 10.799 0.3779 -1.2580 -0.8602 21332TIP3 H229102 3.580 2.838 10.928 3.1871 -1.2832 0.9072 21333TIP3 OH229103 6.010 4.644 13.147 -0.3503 -0.0502 -0.3876 21333TIP3 H129104 6.083 4.618 13.091 0.6891 1.9309 -0.0457 21333TIP3 H229105 5.933 4.637 13.090 0.2257 -1.2523 -1.0476 21334TIP3 OH229106 6.534 3.419 2.083 -0.2190 0.0892 0.1664 21334TIP3 H129107 6.469 3.352 2.105 0.4826 -0.9684 -0.8944 21334TIP3 H229108 6.573 3.443 2.168 1.2654 -2.6790 0.3790 21335TIP3 OH229109 8.789 1.385 13.657 0.1207 0.5189 -0.4789 21335TIP3 H129110 8.732 1.310 13.673 0.5290 0.2004 -0.5189 21335TIP3 H229111 8.766 1.447 13.727 1.0588 -0.3842 0.6744 21336TIP3 OH229112 9.710 7.389 1.977 -0.4506 0.0823 -0.0730 21336TIP3 H129113 9.698 7.389 1.882 -0.5241 -0.6392 -0.0690 21336TIP3 H229114 9.805 7.386 1.989 -0.4628 -0.7278 -0.1330 21337TIP3 OH229115 8.493 1.507 0.464 0.0031 -0.4271 -0.0198 21337TIP3 H129116 8.575 1.533 0.507 -0.3394 -1.9446 1.7000 21337TIP3 H229117 8.508 1.415 0.439 -1.4531 -1.0333 1.1793 21338TIP3 OH229118 5.636 2.278 9.499 -0.2454 -0.8275 0.3355 21338TIP3 H129119 5.691 2.319 9.432 -1.0234 0.1508 0.2842 21338TIP3 H229120 5.589 2.209 9.451 1.1373 -1.9020 0.4459 21339TIP3 OH229121 8.818 1.296 5.059 0.1521 -0.8485 -0.8417 21339TIP3 H129122 8.775 1.227 5.109 0.8800 0.2054 1.3704 21339TIP3 H229123 8.904 1.306 5.100 -0.0416 1.5495 -0.8634 21340TIP3 OH229124 0.708 2.133 0.984 0.1937 -0.1832 -0.4915 21340TIP3 H129125 0.776 2.148 0.918 0.6064 0.2173 0.0144 21340TIP3 H229126 0.656 2.061 0.949 -0.9056 1.3764 -2.2699 21341TIP3 OH229127 8.829 0.504 10.736 -0.1265 0.4268 0.5224 21341TIP3 H129128 8.917 0.470 10.721 0.3528 0.6979 2.4407 21341TIP3 H229129 8.838 0.561 10.813 -1.8835 0.8675 0.4496 21342TIP3 OH229130 12.091 6.531 12.073 -0.2097 0.0679 -0.2595 21342TIP3 H129131 12.148 6.477 12.128 -0.0984 1.2079 0.7883 21342TIP3 H229132 12.142 6.547 11.994 -1.3574 -3.8493 -2.0667 21343TIP3 OH229133 1.338 10.099 10.761 0.4311 0.4546 0.0442 21343TIP3 H129134 1.332 10.191 10.737 3.1035 0.4482 -0.9017 21343TIP3 H229135 1.307 10.052 10.683 1.6977 0.5480 -0.5362 21344TIP3 OH229136 0.069 11.709 12.264 -0.7620 0.3553 -0.3050 21344TIP3 H129137 12.246 11.704 12.310 -0.8457 -0.3569 -0.5184 21344TIP3 H229138 0.094 11.617 12.251 -1.2997 0.4910 -2.6761 21345TIP3 OH229139 1.133 4.116 13.451 0.0732 0.5536 0.0381 21345TIP3 H129140 1.167 4.033 13.486 1.0362 0.1683 -1.6898 21345TIP3 H229141 1.165 4.182 13.512 -0.2233 -0.2720 1.1284 21346TIP3 OH229142 12.043 0.222 11.250 0.6083 0.1212 -0.2949 21346TIP3 H129143 12.131 0.188 11.264 0.7036 1.2603 2.3832 21346TIP3 H229144 12.053 0.287 11.180 2.1938 1.1924 0.8585 21347TIP3 OH229145 11.169 9.535 8.772 -0.0629 0.9485 0.1187 21347TIP3 H129146 11.213 9.617 8.748 -0.0226 0.8705 -0.0759 21347TIP3 H229147 11.129 9.553 8.857 -1.2114 1.6077 -0.5369 21348TIP3 OH229148 11.169 6.339 10.764 -0.5101 0.0235 0.2066 21348TIP3 H129149 11.083 6.315 10.730 -0.7133 0.6279 0.2876 21348TIP3 H229150 11.177 6.432 10.744 1.2860 -0.5566 -2.3652 21349TIP3 OH229151 11.749 5.381 0.871 0.3979 -0.1647 0.5575 21349TIP3 H129152 11.823 5.322 0.873 2.0658 1.8250 1.2609 21349TIP3 H229153 11.687 5.345 0.935 1.0863 -1.4371 0.5252 21350TIP3 OH229154 3.304 2.683 0.852 -0.3427 0.1766 -0.4937 21350TIP3 H129155 3.252 2.658 0.928 0.1106 -1.2184 -0.6211 21350TIP3 H229156 3.240 2.717 0.789 -1.0582 -1.1447 -0.4971 21351TIP3 OH229157 6.192 10.244 12.032 0.3711 0.0998 -0.3884 21351TIP3 H129158 6.205 10.163 12.081 -0.7705 0.6417 0.8930 21351TIP3 H229159 6.279 10.265 11.996 0.9665 -0.9856 0.3681 21352TIP3 OH229160 10.421 2.333 11.132 0.3959 -0.2254 -0.7283 21352TIP3 H129161 10.486 2.265 11.113 2.2777 1.2868 -0.0409 21352TIP3 H229162 10.471 2.415 11.131 -1.8929 1.2444 -2.0388 21353TIP3 OH229163 11.403 3.816 1.325 -0.1702 -0.2396 0.3153 21353TIP3 H129164 11.366 3.729 1.337 1.6402 -1.3947 -1.7806 21353TIP3 H229165 11.377 3.841 1.236 -0.0773 1.0699 0.6347 21354TIP3 OH229166 6.085 10.358 4.901 -0.0128 -0.4905 -0.1723 21354TIP3 H129167 6.152 10.418 4.869 -0.3419 0.1226 0.2675 21354TIP3 H229168 6.128 10.272 4.900 1.2485 0.0700 1.3720 21355TIP3 OH229169 3.075 8.542 11.400 -0.0142 0.4740 0.2042 21355TIP3 H129170 3.024 8.551 11.481 1.5250 -0.8040 1.3878 21355TIP3 H229171 3.061 8.451 11.373 0.2263 0.6315 -0.4593 21356TIP3 OH229172 0.939 4.605 2.158 0.3061 -0.2409 0.0871 21356TIP3 H129173 0.948 4.678 2.218 1.1176 0.3181 -0.6851 21356TIP3 H229174 0.861 4.625 2.107 -0.7165 -0.9974 1.2976 21357TIP3 OH229175 8.050 10.783 13.452 -0.1758 -0.1551 -0.2827 21357TIP3 H129176 8.020 10.737 13.374 0.8694 1.1708 -1.5177 21357TIP3 H229177 8.014 10.732 13.525 -2.1392 -0.7926 -1.6107 21358TIP3 OH229178 0.857 1.877 3.080 -0.1271 0.4372 0.8933 21358TIP3 H129179 0.843 1.782 3.071 -1.7667 0.6732 0.6419 21358TIP3 H229180 0.819 1.914 3.001 -0.0963 1.3580 1.3002 21359TIP3 OH229181 12.035 3.412 4.160 0.6724 0.7593 -0.4494 21359TIP3 H129182 12.013 3.360 4.082 0.3390 1.7734 -1.0566 21359TIP3 H229183 12.043 3.348 4.230 -0.2869 -0.0647 -1.0587 21360TIP3 OH229184 10.603 12.096 4.477 0.8293 0.2024 -0.3780 21360TIP3 H129185 10.656 12.169 4.444 2.4060 -0.7328 -0.0615 21360TIP3 H229186 10.657 12.057 4.545 -0.1579 -1.0088 -0.2533 21361TIP3 OH229187 7.337 3.893 3.383 0.3252 0.4804 -0.0954 21361TIP3 H129188 7.319 3.984 3.407 -0.6022 -0.2140 2.0611 21361TIP3 H229189 7.256 3.861 3.344 0.0502 0.1079 0.7533 21362TIP3 OH229190 11.539 10.674 13.698 -0.3288 -0.3547 0.4584 21362TIP3 H129191 11.532 10.755 13.648 0.3322 0.1641 1.1668 21362TIP3 H229192 11.500 10.607 13.642 -0.4637 0.3711 -0.3340 21363TIP3 OH229193 10.110 2.954 3.982 -0.1402 -0.3595 0.9030 21363TIP3 H129194 10.177 2.935 4.048 1.9402 0.9790 -0.6784 21363TIP3 H229195 10.044 2.887 3.995 1.7322 -2.0703 2.2724 21364TIP3 OH229196 0.069 5.594 13.013 -0.3850 -0.0975 0.1121 21364TIP3 H129197 0.040 5.620 12.926 -4.0384 0.4872 1.3294 21364TIP3 H229198 0.137 5.530 12.997 -1.3447 -0.4937 -3.1871 21365TIP3 OH229199 1.694 5.835 0.281 -0.2204 -0.2786 -0.3003 21365TIP3 H129200 1.714 5.744 0.301 1.8998 0.4264 1.1934 21365TIP3 H229201 1.768 5.884 0.317 -2.6224 2.2806 1.5954 21366TIP3 OH229202 7.586 9.907 4.809 0.2054 -0.1901 0.4008 21366TIP3 H129203 7.654 9.929 4.873 -0.8113 0.5958 1.2293 21366TIP3 H229204 7.621 9.939 4.726 0.8421 0.2317 0.8224 21367TIP3 OH229205 2.829 11.959 0.133 -0.1909 -0.3313 0.6717 21367TIP3 H129206 2.799 11.933 0.046 -0.0628 -2.4590 1.2137 21367TIP3 H229207 2.749 11.964 0.186 -0.4350 2.2370 0.2166 21368TIP3 OH229208 10.410 0.950 13.582 0.4691 0.0006 -0.4906 21368TIP3 H129209 10.499 0.983 13.580 2.1795 -4.0946 -2.1452 21368TIP3 H229210 10.419 0.855 13.576 -4.0036 -0.7088 0.5442 21369TIP3 OH229211 0.418 2.999 11.001 -0.1532 0.1412 0.2484 21369TIP3 H129212 0.386 3.031 10.917 1.8740 1.0227 -0.2588 21369TIP3 H229213 0.479 2.928 10.978 -0.5411 -0.4769 1.0689 21370TIP3 OH229214 10.575 11.620 13.577 0.1807 -0.2281 -0.0908 21370TIP3 H129215 10.648 11.682 13.567 0.6145 -0.7200 0.0106 21370TIP3 H229216 10.589 11.555 13.508 0.0429 -0.5225 0.1586 21371TIP3 OH229217 11.419 2.415 1.821 0.5056 -0.4614 -0.0803 21371TIP3 H129218 11.407 2.470 1.744 0.7979 -0.4504 -0.1208 21371TIP3 H229219 11.469 2.470 1.881 0.4026 -0.5218 0.0600 21372TIP3 OH229220 9.195 4.739 12.341 -0.0253 -0.3140 0.6379 21372TIP3 H129221 9.220 4.659 12.388 2.0590 -0.0231 0.1076 21372TIP3 H229222 9.151 4.707 12.262 -0.5879 -0.8884 1.1711 21373TIP3 OH229223 11.368 0.360 5.114 0.0761 -0.0371 0.1828 21373TIP3 H129224 11.393 0.312 5.193 -0.5886 0.1561 0.5176 21373TIP3 H229225 11.289 0.409 5.139 -0.2008 -0.0507 -0.6286 21374TIP3 OH229226 2.086 11.147 10.556 0.7406 0.7992 0.5496 21374TIP3 H129227 2.072 11.071 10.613 0.2353 -0.8029 -1.6153 21374TIP3 H229228 1.998 11.179 10.536 0.8309 0.4483 -0.4619 21375TIP3 OH229229 8.972 2.083 0.081 0.3244 -0.4830 0.1224 21375TIP3 H129230 8.879 2.088 0.103 0.5348 1.6959 0.7576 21375TIP3 H229231 9.001 2.000 0.120 -0.9069 -0.2149 1.7078 21376TIP3 OH229232 7.686 1.678 12.792 0.1226 0.3151 0.3562 21376TIP3 H129233 7.626 1.694 12.719 1.4548 1.6871 -0.4799 21376TIP3 H229234 7.755 1.623 12.755 0.4854 0.5072 0.7434 21377TIP3 OH229235 8.591 2.936 13.390 0.2331 0.4550 0.0499 21377TIP3 H129236 8.584 2.841 13.397 0.0174 0.3300 -1.6300 21377TIP3 H229237 8.507 2.964 13.353 1.5504 0.8748 -2.8796 21378TIP3 OH229238 5.367 7.244 2.734 -0.3499 0.1247 0.4670 21378TIP3 H129239 5.324 7.296 2.666 -1.4181 -0.2596 0.8298 21378TIP3 H229240 5.383 7.159 2.693 -0.2005 0.1721 0.4259 21379TIP3 OH229241 0.492 6.632 11.590 0.0547 -0.1802 -0.0235 21379TIP3 H129242 0.501 6.602 11.500 -1.3296 0.9696 -0.5730 21379TIP3 H229243 0.419 6.694 11.588 0.0612 -0.0537 1.8692 21380TIP3 OH229244 1.629 3.234 1.402 0.4834 0.0834 -0.0013 21380TIP3 H129245 1.709 3.269 1.362 -0.2388 0.4388 -1.1912 21380TIP3 H229246 1.581 3.312 1.431 0.4732 -0.1141 0.5073 21381TIP3 OH229247 11.684 6.082 1.956 0.2653 0.1896 0.5245 21381TIP3 H129248 11.637 6.099 2.037 -0.3310 0.6177 0.1049 21381TIP3 H229249 11.623 6.029 1.904 1.4428 -1.8734 1.1492 21382TIP3 OH229250 6.514 8.018 3.542 0.0077 0.0592 0.2196 21382TIP3 H129251 6.580 8.027 3.611 1.4398 -1.0826 -0.9365 21382TIP3 H229252 6.558 8.046 3.462 -1.1412 -0.0449 -0.4818 21383TIP3 OH229253 11.680 3.015 3.429 0.0468 -0.4573 0.6224 21383TIP3 H129254 11.776 3.020 3.429 0.2066 -1.7545 3.3916 21383TIP3 H229255 11.657 2.995 3.338 2.3905 -0.1630 -0.0893 21384TIP3 OH229256 6.437 10.501 11.752 -0.0976 -0.9762 0.1247 21384TIP3 H129257 6.527 10.491 11.781 0.2091 0.7379 -0.1303 21384TIP3 H229258 6.391 10.538 11.827 -0.3665 -0.9655 -0.0433 21385TIP3 OH229259 9.779 7.597 1.500 -0.9106 -0.2428 -0.0488 21385TIP3 H129260 9.774 7.688 1.470 -3.6948 0.0224 0.9469 21385TIP3 H229261 9.817 7.602 1.587 -0.9740 -0.0525 -0.0329 21386TIP3 OH229262 9.928 7.955 4.411 -0.3272 0.0240 0.4199 21386TIP3 H129263 9.883 7.891 4.356 -0.9280 1.1557 -0.4496 21386TIP3 H229264 10.015 7.964 4.372 -0.4846 0.2428 0.1130 21387TIP3 OH229265 6.301 5.473 12.336 -0.2369 -0.7783 0.7105 21387TIP3 H129266 6.359 5.401 12.360 0.4812 -0.5183 -0.1599 21387TIP3 H229267 6.343 5.551 12.372 0.7655 -0.4053 -1.1341 21388TIP3 OH229268 3.070 1.493 5.254 0.1898 -0.0157 0.7125 21388TIP3 H129269 3.090 1.533 5.338 -3.1807 0.2807 1.5179 21388TIP3 H229270 2.997 1.434 5.272 -2.7169 2.2531 -2.3411 21389TIP3 OH229271 7.393 0.507 1.810 -0.2432 0.5267 -0.4003 21389TIP3 H129272 7.467 0.527 1.867 0.0076 -0.1263 -0.4828 21389TIP3 H229273 7.316 0.527 1.862 -0.0802 -1.8669 0.9392 21390TIP3 OH229274 1.560 2.647 11.638 0.1603 0.8044 0.5874 21390TIP3 H129275 1.584 2.565 11.595 -3.6331 0.0587 -0.5230 21390TIP3 H229276 1.550 2.710 11.566 -2.9140 0.4525 0.5494 21391TIP3 OH229277 11.312 11.695 11.352 0.7372 0.2010 -0.3005 21391TIP3 H129278 11.222 11.673 11.330 0.5889 -0.8108 1.1593 21391TIP3 H229279 11.354 11.611 11.368 1.7903 0.6963 -0.3641 21392TIP3 OH229280 7.744 10.859 9.894 0.4476 -0.8173 -0.7671 21392TIP3 H129281 7.750 10.950 9.864 -0.4372 -0.4540 0.0977 21392TIP3 H229282 7.656 10.832 9.870 0.2429 -1.0039 0.1752 21393TIP3 OH229283 3.058 2.398 10.523 -0.3585 -0.2157 -0.1770 21393TIP3 H129284 2.970 2.423 10.493 -1.4210 -1.8003 1.3667 21393TIP3 H229285 3.064 2.304 10.503 1.5442 0.1085 -1.4170 21394TIP3 OH229286 9.350 0.982 14.102 -0.1906 -0.2573 0.0037 21394TIP3 H129287 9.363 0.934 14.185 1.4187 2.8392 1.7037 21394TIP3 H229288 9.418 0.948 14.044 -0.2853 -1.2983 0.4648 21395TIP3 OH229289 6.499 5.120 12.964 0.2992 0.0126 -0.4657 21395TIP3 H129290 6.427 5.079 12.917 -0.5830 2.2009 -1.1792 21395TIP3 H229291 6.534 5.052 13.021 -1.5074 -1.4580 -1.0465 21396TIP3 OH229292 0.522 1.980 9.722 0.1111 0.5443 0.0189 21396TIP3 H129293 0.532 1.934 9.805 -2.8509 -1.6280 -0.6723 21396TIP3 H229294 0.429 2.003 9.719 0.3221 1.3037 -2.3534 21397TIP3 OH229295 3.867 6.393 9.082 0.4561 -0.3544 -0.0804 21397TIP3 H129296 3.961 6.375 9.079 0.3340 -0.8644 -0.9849 21397TIP3 H229297 3.853 6.459 9.014 0.1441 -0.3394 -0.0018 21398TIP3 OH229298 3.336 2.130 4.316 -0.1236 0.5190 0.5277 21398TIP3 H129299 3.314 2.213 4.360 -2.0149 0.7829 -0.7795 21398TIP3 H229300 3.371 2.157 4.231 -0.8138 0.0066 0.0686 21399TIP3 OH229301 2.136 0.427 12.021 -0.0331 -0.6378 0.2014 21399TIP3 H129302 2.055 0.478 12.021 -0.9039 -1.9703 -0.4137 21399TIP3 H229303 2.120 0.356 11.958 2.0694 -0.2319 -0.8970 21400TIP3 OH229304 3.890 2.560 13.693 -0.0353 -0.2631 -0.3294 21400TIP3 H129305 3.977 2.555 13.731 -0.1178 -1.4648 -0.2569 21400TIP3 H229306 3.903 2.602 13.608 0.5248 0.0622 -0.0836 21401TIP3 OH229307 9.045 0.865 11.938 -0.3314 -0.1895 -0.3505 21401TIP3 H129308 9.095 0.896 12.013 -1.6150 0.0192 0.4410 21401TIP3 H229309 8.996 0.790 11.970 -0.4501 -0.4640 -1.1395 21402TIP3 OH229310 8.352 4.705 2.228 0.2868 0.5364 0.1774 21402TIP3 H129311 8.422 4.752 2.274 -0.0081 1.9984 -0.7843 21402TIP3 H229312 8.399 4.645 2.170 0.6623 -0.9348 1.9157 21403TIP3 OH229313 5.949 4.910 10.973 -1.3596 0.3101 -0.3478 21403TIP3 H129314 5.963 5.005 10.976 -0.5154 0.1800 1.1663 21403TIP3 H229315 5.989 4.883 10.891 -1.0032 1.1881 -0.4825 21404TIP3 OH229316 9.275 8.273 12.960 -0.4910 -0.5683 -0.5291 21404TIP3 H129317 9.221 8.196 12.942 -0.9079 -0.3510 -0.2265 21404TIP3 H229318 9.340 8.242 13.023 -0.6933 -0.6609 -0.3632 21405TIP3 OH229319 10.782 0.294 12.867 0.0930 0.3995 1.0340 21405TIP3 H129320 10.847 0.224 12.866 1.7503 1.8714 1.2397 21405TIP3 H229321 10.750 0.299 12.777 -2.9274 -3.0718 1.6812 21406TIP3 OH229322 3.692 9.791 3.411 0.7047 -0.7463 0.0589 21406TIP3 H129323 3.735 9.876 3.397 -0.0092 -0.6008 -1.3989 21406TIP3 H229324 3.765 9.728 3.414 1.1624 -0.2452 -0.2422 21407TIP3 OH229325 3.633 11.290 2.352 -1.0335 -0.0192 -0.0642 21407TIP3 H129326 3.600 11.201 2.340 -1.1056 0.0125 -0.1012 21407TIP3 H229327 3.728 11.281 2.343 -0.7728 -0.5235 2.4220 21408TIP3 OH229328 1.489 2.627 5.837 -0.0798 0.7522 0.1316 21408TIP3 H129329 1.404 2.654 5.802 -0.5756 0.5213 1.1022 21408TIP3 H229330 1.486 2.652 5.930 -0.0927 -1.4250 0.7865 21409TIP3 OH229331 6.389 7.719 2.704 -0.1041 0.0087 -0.3993 21409TIP3 H129332 6.355 7.649 2.647 -2.9624 0.5821 0.4089 21409TIP3 H229333 6.379 7.798 2.651 1.6980 0.0193 -0.7616 21410TIP3 OH229334 10.091 9.481 9.830 -0.2282 -0.5291 0.3154 21410TIP3 H129335 10.052 9.531 9.758 -0.7811 0.8268 1.4864 21410TIP3 H229336 10.160 9.429 9.789 -1.1540 -0.5464 -1.3238 21411TIP3 OH229337 11.155 5.116 4.633 0.1778 0.9612 -0.0934 21411TIP3 H129338 11.064 5.137 4.614 -0.2250 -0.3411 0.3418 21411TIP3 H229339 11.155 5.086 4.723 0.7529 -0.6112 -0.5770 21412TIP3 OH229340 8.884 3.551 2.024 -0.5359 -0.2259 -0.5227 21412TIP3 H129341 8.895 3.458 2.045 -2.2392 -0.8247 -2.0665 21412TIP3 H229342 8.920 3.597 2.101 -1.0832 -2.1727 0.9766 21413TIP3 OH229343 7.888 9.570 3.492 -0.5976 -0.2414 0.4984 21413TIP3 H129344 7.891 9.493 3.549 -0.6622 -1.2686 -0.8327 21413TIP3 H229345 7.980 9.597 3.484 -0.5913 -0.0716 1.0937 21414TIP3 OH229346 9.968 1.652 11.343 -0.1085 -0.0122 0.0378 21414TIP3 H129347 9.970 1.556 11.345 0.5818 0.0099 1.1579 21414TIP3 H229348 9.999 1.678 11.429 -2.4102 1.2239 0.5737 21415TIP3 OH229349 8.629 10.471 10.722 -0.8844 0.3817 0.0216 21415TIP3 H129350 8.724 10.479 10.732 -0.7994 -1.3193 0.9878 21415TIP3 H229351 8.593 10.538 10.780 -0.2800 0.7032 0.0342 21416TIP3 OH229352 1.248 5.778 3.650 0.5915 -0.0967 0.3114 21416TIP3 H129353 1.182 5.731 3.599 -1.4352 0.9271 1.8164 21416TIP3 H229354 1.202 5.804 3.730 2.5502 1.5866 0.9791 21417TIP3 OH229355 5.169 7.890 0.680 -0.0525 0.1997 -0.3797 21417TIP3 H129356 5.130 7.966 0.723 -0.3190 0.1559 -0.5358 21417TIP3 H229357 5.220 7.927 0.608 0.5133 0.2811 0.0605 21418TIP3 OH229358 8.960 11.170 12.629 0.1208 -0.3459 -0.2588 21418TIP3 H129359 9.004 11.178 12.714 -0.2774 0.2305 -0.1009 21418TIP3 H229360 8.915 11.086 12.632 0.9276 -0.7856 -0.2882 21419TIP3 OH229361 3.852 2.728 3.967 -0.2704 -0.3594 -0.0179 21419TIP3 H129362 3.778 2.775 4.004 0.4287 -1.2754 2.8978 21419TIP3 H229363 3.925 2.789 3.973 -0.2502 -0.3456 -0.3862 21420TIP3 OH229364 4.729 12.186 4.053 0.2429 -0.1932 0.6025 21420TIP3 H129365 4.800 12.242 4.020 -0.7770 0.9659 0.2975 21420TIP3 H229366 4.668 12.180 3.980 -1.0101 0.6129 1.5424 21421TIP3 OH229367 2.492 2.837 1.048 0.5506 -0.0567 0.1083 21421TIP3 H129368 2.462 2.927 1.064 0.8214 0.7330 -3.1163 21421TIP3 H229369 2.582 2.847 1.015 0.8479 -1.5786 0.3857 21422TIP3 OH229370 8.156 8.109 1.721 -0.0519 0.0581 0.2194 21422TIP3 H129371 8.205 8.146 1.647 -0.7034 -1.1371 -0.8599 21422TIP3 H229372 8.077 8.163 1.727 0.6019 0.9617 0.8961 21423TIP3 OH229373 7.849 1.686 2.651 0.0447 0.2949 0.0231 21423TIP3 H129374 7.853 1.594 2.627 -0.5307 0.1582 0.4477 21423TIP3 H229375 7.937 1.707 2.681 0.0318 -0.2661 0.4705 21424TIP3 OH229376 0.866 7.204 4.622 0.3123 -0.0566 0.0700 21424TIP3 H129377 0.813 7.194 4.543 -0.5620 0.5737 0.5450 21424TIP3 H229378 0.925 7.129 4.622 -0.9042 -1.0606 -0.2547 21425TIP3 OH229379 3.512 6.911 13.586 -0.2690 0.0868 0.0972 21425TIP3 H129380 3.524 6.899 13.492 -0.5241 2.2472 -0.2578 21425TIP3 H229381 3.519 7.005 13.599 0.5336 -0.2325 2.3738 21426TIP3 OH229382 5.713 11.314 12.747 -0.2728 0.3391 -1.1980 21426TIP3 H129383 5.801 11.279 12.764 -0.5948 0.2328 0.4642 21426TIP3 H229384 5.654 11.243 12.770 -0.8565 1.1858 0.0708 21427TIP3 OH229385 4.107 10.503 13.422 0.7281 0.1434 -0.1283 21427TIP3 H129386 4.191 10.461 13.441 0.1439 -0.8889 0.2405 21427TIP3 H229387 4.083 10.471 13.335 1.2821 1.4038 -0.7734 21428TIP3 OH229388 9.122 12.121 11.971 0.4304 -0.4822 0.2970 21428TIP3 H129389 9.083 12.061 11.907 3.2598 -2.1676 -0.0045 21428TIP3 H229390 9.134 12.203 11.922 0.9015 -1.1862 -0.8109 21429TIP3 OH229391 3.796 5.410 1.521 -0.0588 -0.2633 0.0377 21429TIP3 H129392 3.767 5.320 1.507 1.1940 -0.3864 -2.4925 21429TIP3 H229393 3.848 5.407 1.601 -1.0940 -1.4956 0.6950 21430TIP3 OH229394 10.167 2.631 1.209 0.0931 0.1990 0.5704 21430TIP3 H129395 10.186 2.644 1.302 0.3822 1.0899 0.3994 21430TIP3 H229396 10.191 2.714 1.168 3.8702 -1.3493 -0.9241 21431TIP3 OH229397 4.090 1.195 13.799 -0.2659 0.0470 -0.1595 21431TIP3 H129398 4.112 1.277 13.755 0.2172 0.9503 1.6580 21431TIP3 H229399 4.101 1.128 13.732 -0.0815 1.3918 -1.5322 21432TIP3 OH229400 5.678 0.227 5.170 0.0845 0.2176 -0.3733 21432TIP3 H129401 5.616 0.238 5.098 -0.0864 1.6336 -0.0394 21432TIP3 H229402 5.687 0.133 5.180 1.2693 -0.0663 -3.2373 21433TIP3 OH229403 4.234 5.864 11.314 -0.3572 0.0665 -0.1208 21433TIP3 H129404 4.172 5.798 11.283 -0.5236 -0.8980 2.0575 21433TIP3 H229405 4.210 5.877 11.406 -0.4505 3.3400 -0.4897 21434TIP3 OH229406 2.214 0.646 4.995 0.1753 -0.4127 0.0223 21434TIP3 H129407 2.235 0.596 4.916 -1.2635 0.0175 -0.6624 21434TIP3 H229408 2.295 0.646 5.046 0.9299 -1.2686 -1.1395 21435TIP3 OH229409 3.357 2.766 11.619 0.1080 0.5943 0.9625 21435TIP3 H129410 3.449 2.784 11.598 -0.4279 1.2018 -1.0432 21435TIP3 H229411 3.358 2.681 11.661 1.4995 0.1369 0.0539 21436TIP3 OH229412 8.787 1.726 1.231 0.0553 0.3020 0.6409 21436TIP3 H129413 8.813 1.809 1.191 1.8179 -0.1778 0.6836 21436TIP3 H229414 8.868 1.675 1.235 -0.9515 -1.3770 0.7455 21437TIP3 OH229415 10.523 2.358 10.781 0.1001 -0.1084 -0.1809 21437TIP3 H129416 10.617 2.348 10.794 -0.2812 -2.7645 1.1421 21437TIP3 H229417 10.494 2.274 10.747 -1.8961 0.3893 0.1467 21438TIP3 OH229418 2.029 9.014 1.752 -0.8228 -0.9194 -0.0277 21438TIP3 H129419 1.995 9.101 1.774 1.4113 0.6833 -2.3595 21438TIP3 H229420 2.034 8.969 1.837 -0.3164 1.9022 1.5871 21439TIP3 OH229421 8.272 9.788 2.807 -0.6266 -0.5607 -0.0836 21439TIP3 H129422 8.287 9.760 2.897 -0.7901 1.9100 0.7860 21439TIP3 H229423 8.294 9.711 2.754 4.8856 -0.6489 1.6824 21440TIP3 OH229424 7.354 5.822 13.757 -0.2729 -0.0455 -0.6781 21440TIP3 H129425 7.375 5.882 13.829 0.2255 -1.3058 0.2650 21440TIP3 H229426 7.439 5.789 13.729 -0.5182 -0.0519 -1.4276 21441TIP3 OH229427 12.053 8.038 13.690 -0.0522 0.3696 0.4440 21441TIP3 H129428 11.986 8.082 13.638 -0.8951 -1.0645 0.2851 21441TIP3 H229429 12.049 8.081 13.776 1.2418 2.6451 -0.5390 21442TIP3 OH229430 7.178 3.082 12.519 0.0731 0.0968 -0.3837 21442TIP3 H129431 7.219 3.056 12.602 -0.4175 -0.0214 -0.1775 21442TIP3 H229432 7.243 3.138 12.477 1.0091 -1.1702 -0.6752 21443TIP3 OH229433 8.877 0.675 13.751 0.4293 0.8433 0.1509 21443TIP3 H129434 8.877 0.607 13.817 -2.3666 0.6330 0.0332 21443TIP3 H229435 8.924 0.748 13.792 0.5065 0.0279 1.5764 21444TIP3 OH229436 1.044 3.279 10.574 0.3910 0.2629 -0.0709 21444TIP3 H129437 1.086 3.364 10.590 -0.1850 0.2882 1.3881 21444TIP3 H229438 0.958 3.301 10.539 0.3142 0.2741 0.1254 21445TIP3 OH229439 10.174 3.170 11.591 0.0862 -0.2314 -0.1278 21445TIP3 H129440 10.084 3.186 11.564 0.2860 3.3552 0.7439 21445TIP3 H229441 10.173 3.182 11.686 1.3369 -1.2029 0.0483 21446TIP3 OH229442 9.283 5.502 2.443 -0.3530 -0.4629 -0.1649 21446TIP3 H129443 9.329 5.548 2.513 2.1165 -1.7337 -0.8468 21446TIP3 H229444 9.194 5.538 2.446 -0.1052 0.2298 2.9658 21447TIP3 OH229445 7.922 2.274 12.838 0.1291 0.1093 -0.1629 21447TIP3 H129446 7.972 2.217 12.897 1.7042 -0.2100 -1.7201 21447TIP3 H229447 7.941 2.363 12.869 1.5568 -0.0157 -0.5880 21448TIP3 OH229448 6.433 0.366 12.822 0.5414 -0.5873 -0.1861 21448TIP3 H129449 6.423 0.339 12.913 1.4861 -0.9671 -0.1809 21448TIP3 H229450 6.396 0.294 12.771 0.1939 -0.4661 -0.1009 21449TIP3 OH229451 6.762 1.771 10.392 -0.2731 0.4272 0.1469 21449TIP3 H129452 6.696 1.796 10.327 -1.4719 -0.9364 0.8028 21449TIP3 H229453 6.788 1.683 10.368 1.4062 0.9658 -0.1388 21450TIP3 OH229454 10.311 9.472 13.663 0.1908 0.2960 -0.4720 21450TIP3 H129455 10.223 9.442 13.686 -0.4442 3.6779 2.4380 21450TIP3 H229456 10.299 9.516 13.578 -0.7785 0.0412 -0.4827 21451TIP3 OH229457 5.935 2.033 2.334 -0.5204 0.0221 -0.1054 21451TIP3 H129458 5.943 2.104 2.271 -0.5124 1.2784 1.2578 21451TIP3 H229459 5.899 2.074 2.412 -0.5706 -1.4915 0.7047 21452TIP3 OH229460 9.287 7.875 2.680 0.8643 0.0138 0.1509 21452TIP3 H129461 9.247 7.874 2.593 2.3698 -0.5584 -0.5756 21452TIP3 H229462 9.294 7.782 2.704 3.0660 -0.0220 -0.4236 21453TIP3 OH229463 3.744 1.466 1.949 -0.1591 -0.4464 -0.5508 21453TIP3 H129464 3.823 1.472 2.003 2.1874 0.3564 -3.7301 21453TIP3 H229465 3.731 1.372 1.936 -0.8181 -0.6535 1.3705 21454TIP3 OH229466 7.641 10.696 4.016 0.1399 -0.1097 0.1094 21454TIP3 H129467 7.667 10.758 3.948 -0.0014 -0.0147 0.1410 21454TIP3 H229468 7.686 10.615 3.993 0.8565 0.1785 0.4332 21455TIP3 OH229469 1.060 9.650 3.815 1.2062 -0.4172 0.3931 21455TIP3 H129470 0.964 9.644 3.814 1.2710 -2.2079 1.6278 21455TIP3 H229471 1.081 9.683 3.902 1.7489 -0.9437 0.4641 21456TIP3 OH229472 9.686 0.644 3.220 -0.5025 0.0959 -0.0611 21456TIP3 H129473 9.703 0.688 3.303 -2.0572 0.1338 0.2632 21456TIP3 H229474 9.604 0.683 3.189 -2.2775 -2.8858 0.5191 21457TIP3 OH229475 1.627 10.113 14.138 -0.3875 -0.3114 -0.6246 21457TIP3 H129476 1.558 10.178 14.123 0.6322 1.1995 0.8274 21457TIP3 H229477 1.684 10.154 14.203 -0.1627 -3.0509 1.0438 21458TIP3 OH229478 0.107 7.245 13.770 -0.2490 -0.1145 0.1609 21458TIP3 H129479 0.059 7.163 13.762 0.5934 -0.7549 1.3225 21458TIP3 H229480 0.133 7.267 13.680 1.7746 -2.5500 0.0394 21459TIP3 OH229481 3.944 6.591 12.854 0.3599 0.1764 -0.3871 21459TIP3 H129482 3.911 6.521 12.798 -1.1948 0.0923 0.5808 21459TIP3 H229483 3.867 6.627 12.896 1.0928 2.5963 -0.9333 21460TIP3 OH229484 8.528 5.958 12.719 0.3428 -0.0703 0.2203 21460TIP3 H129485 8.578 5.970 12.800 1.6743 -3.1140 -0.0263 21460TIP3 H229486 8.587 5.987 12.650 0.2323 0.0428 0.1742 21461TIP3 OH229487 0.490 5.435 4.149 -0.0112 -0.0257 0.0802 21461TIP3 H129488 0.559 5.399 4.093 0.9232 0.4926 0.8494 21461TIP3 H229489 0.444 5.497 4.093 -1.0508 -1.6905 -0.9836 21462TIP3 OH229490 2.043 0.724 14.187 0.1582 -0.7879 0.1514 21462TIP3 H129491 2.059 0.762 0.040 -0.6783 -2.2905 1.0122 21462TIP3 H229492 2.122 0.672 14.169 0.1527 -0.8159 0.2080 21463TIP3 OH229493 8.398 11.642 4.327 0.2796 0.2264 0.4954 21463TIP3 H129494 8.352 11.560 4.346 2.3213 -1.3807 -1.0053 21463TIP3 H229495 8.378 11.659 4.235 -0.1758 1.5062 0.8067 21464TIP3 OH229496 0.018 11.868 13.804 -0.2713 0.1674 0.0386 21464TIP3 H129497 0.016 11.949 13.753 1.1432 0.2729 0.1142 21464TIP3 H229498 0.107 11.835 13.792 -1.3660 -2.4366 -1.6012 21465TIP3 OH229499 2.626 9.281 1.105 -0.4726 -0.0090 -0.0390 21465TIP3 H129500 2.652 9.343 1.174 -0.9580 0.9879 -0.7317 21465TIP3 H229501 2.586 9.335 1.038 -1.0759 -1.1121 -0.5950 21466TIP3 OH229502 3.864 6.267 13.876 -0.0122 -0.2478 -0.0534 21466TIP3 H129503 3.861 6.273 13.781 0.6995 -1.1371 -0.1472 21466TIP3 H229504 3.911 6.346 13.904 1.9288 -1.1511 -0.6302 21467TIP3 OH229505 9.663 1.405 10.185 -0.0007 0.1242 0.1207 21467TIP3 H129506 9.687 1.411 10.092 1.8398 1.1972 0.6165 21467TIP3 H229507 9.591 1.468 10.194 0.3399 0.6134 -0.4338 21468TIP3 OH229508 8.839 0.947 0.683 -0.5629 -0.5739 -0.3137 21468TIP3 H129509 8.874 0.892 0.754 0.0865 -0.4316 -0.5198 21468TIP3 H229510 8.753 0.909 0.664 -1.0625 -0.1868 1.0295 21469TIP3 OH229511 6.286 8.711 2.736 0.5398 0.5305 0.0412 21469TIP3 H129512 6.307 8.649 2.806 1.9328 0.9767 0.0484 21469TIP3 H229513 6.312 8.667 2.656 2.0668 1.2621 0.0858 21470TIP3 OH229514 4.303 8.068 13.702 0.4803 -0.1003 0.1974 21470TIP3 H129515 4.263 8.065 13.615 0.5092 0.2372 0.1734 21470TIP3 H229516 4.230 8.090 13.761 0.4321 -0.4620 0.2796 21471TIP3 OH229517 9.786 3.191 1.615 -0.3688 -0.2364 0.2061 21471TIP3 H129518 9.838 3.159 1.689 1.1376 1.2608 -0.1459 21471TIP3 H229519 9.850 3.208 1.546 -1.3701 1.1924 -0.4315 21472TIP3 OH229520 2.892 7.163 12.565 -0.4415 0.2684 0.0009 21472TIP3 H129521 2.867 7.071 12.571 1.7670 -0.2664 2.5300 21472TIP3 H229522 2.954 7.166 12.492 0.4941 -0.5350 0.7397 21473TIP3 OH229523 4.947 1.937 5.865 0.1775 -0.2030 0.0449 21473TIP3 H129524 4.894 2.011 5.836 2.2624 1.2542 -0.2592 21473TIP3 H229525 4.971 1.892 5.784 0.3368 -0.1884 0.0837 21474TIP3 OH229526 0.803 1.853 0.247 -0.1129 -0.4361 -0.3222 21474TIP3 H129527 0.881 1.899 0.279 -0.7436 1.7865 -1.7306 21474TIP3 H229528 0.786 1.892 0.161 -2.2040 -1.5821 -0.4885 21475TIP3 OH229529 7.081 2.912 0.175 0.0414 -1.0314 0.5111 21475TIP3 H129530 7.044 2.975 0.114 0.3363 -0.7595 0.6065 21475TIP3 H229531 7.161 2.955 0.208 -1.0915 -0.3402 2.5332 21476TIP3 OH229532 11.183 7.138 3.548 -0.1429 -0.2603 0.4623 21476TIP3 H129533 11.168 7.224 3.588 1.1439 1.2213 -1.9579 21476TIP3 H229534 11.273 7.142 3.516 -0.3167 -2.2247 -0.4081 21477TIP3 OH229535 11.748 4.650 0.170 -0.0445 -0.2105 -0.7219 21477TIP3 H129536 11.732 4.703 0.093 -0.6110 -2.1320 -2.0042 21477TIP3 H229537 11.756 4.560 0.137 1.0725 -0.9452 1.2970 21478TIP3 OH229538 10.765 5.914 4.544 0.4225 0.2798 -0.3833 21478TIP3 H129539 10.846 5.886 4.586 1.1756 0.9444 -1.3589 21478TIP3 H229540 10.706 5.838 4.553 1.0107 -0.0605 0.6716 21479TIP3 OH229541 9.567 10.259 3.462 0.5861 -0.1546 0.0193 21479TIP3 H129542 9.479 10.276 3.496 0.5039 0.4399 -0.4707 21479TIP3 H229543 9.556 10.185 3.403 0.2397 0.4640 -0.7161 21480TIP3 OH229544 7.133 10.273 2.082 0.4048 0.0691 0.2451 21480TIP3 H129545 7.063 10.225 2.037 -0.4445 0.5632 0.9974 21480TIP3 H229546 7.089 10.350 2.118 1.1976 0.0333 1.3255 21481TIP3 OH229547 2.159 0.299 0.673 0.0142 0.4081 -0.2214 21481TIP3 H129548 2.127 0.270 0.588 0.4991 1.5724 -0.8199 21481TIP3 H229549 2.253 0.313 0.660 0.6681 -2.0577 1.2589 21482TIP3 OH229550 10.427 1.968 11.835 0.1065 0.4510 -0.0672 21482TIP3 H129551 10.484 1.911 11.886 -1.9909 -1.1849 0.6013 21482TIP3 H229552 10.477 1.987 11.755 2.2986 0.7001 1.2881 21483TIP3 OH229553 7.886 1.233 8.805 0.0744 -0.0130 0.4453 21483TIP3 H129554 7.839 1.245 8.887 0.6044 -1.1304 0.9435 21483TIP3 H229555 7.924 1.145 8.812 0.8483 0.2131 -0.6291 21484TIP3 OH229556 4.164 11.200 14.188 -0.8357 -0.0455 -0.1470 21484TIP3 H129557 4.141 11.191 14.095 -0.2880 -0.5470 -0.2407 21484TIP3 H229558 4.194 11.113 14.213 -0.2790 0.2774 0.3099 21485TIP3 OH229559 6.130 10.530 13.710 -0.3970 0.7784 0.4339 21485TIP3 H129560 6.114 10.440 13.737 1.3766 0.2419 -0.1367 21485TIP3 H229561 6.137 10.525 13.615 1.8946 1.0862 0.5383 21486TIP3 OH229562 9.224 8.436 13.203 0.4829 -0.0878 -0.2983 21486TIP3 H129563 9.241 8.508 13.142 -0.1615 -0.0499 -0.4405 21486TIP3 H229564 9.179 8.370 13.150 2.2039 -1.1501 -0.4823 21487TIP3 OH229565 0.289 4.426 4.096 -0.0599 0.2048 -0.2195 21487TIP3 H129566 0.349 4.355 4.118 -0.4541 0.1706 0.7579 21487TIP3 H229567 0.207 4.403 4.139 -0.4735 0.7827 -0.6775 21488TIP3 OH229568 8.019 11.909 3.209 -0.1570 -0.0614 0.1238 21488TIP3 H129569 7.988 11.825 3.174 -0.8303 -0.7015 2.1081 21488TIP3 H229570 8.082 11.940 3.144 -0.6622 -1.5934 -1.1712 21489TIP3 OH229571 2.146 9.328 0.312 -0.0367 0.2904 -0.1905 21489TIP3 H129572 2.167 9.350 0.403 1.2064 -0.5814 -0.2333 21489TIP3 H229573 2.142 9.413 0.267 -1.1144 0.7618 0.7392 21490TIP3 OH229574 4.711 10.752 3.563 0.3983 0.8179 0.6158 21490TIP3 H129575 4.758 10.826 3.601 3.4266 -0.9489 0.6467 21490TIP3 H229576 4.708 10.771 3.469 -1.6925 2.3612 0.9284 21491TIP3 OH229577 10.469 7.565 4.972 0.1003 0.4297 -0.6903 21491TIP3 H129578 10.457 7.515 4.891 -0.7176 0.6853 -0.7331 21491TIP3 H229579 10.390 7.547 5.022 -0.3307 1.8802 -0.8122 21492TIP3 OH229580 6.185 12.061 0.284 -0.7387 -0.1597 0.5032 21492TIP3 H129581 6.135 12.142 0.275 1.2853 1.1511 0.3683 21492TIP3 H229582 6.177 12.018 0.199 1.3338 1.9094 -0.8673 21493TIP3 OH229583 2.275 1.984 2.271 0.2324 -0.5259 0.9060 21493TIP3 H129584 2.354 2.037 2.283 -0.9212 0.8618 2.8321 21493TIP3 H229585 2.227 1.993 2.353 -3.0969 0.6072 -0.9953 21494TIP3 OH229586 7.225 0.258 12.168 -0.5628 0.2511 -0.0023 21494TIP3 H129587 7.183 0.182 12.129 0.1825 -0.1408 -0.0581 21494TIP3 H229588 7.247 0.314 12.093 2.2041 -1.1652 -0.4026 21495TIP3 OH229589 11.538 5.476 4.440 -0.2488 0.2544 0.2743 21495TIP3 H129590 11.478 5.470 4.514 1.5866 0.2403 1.8385 21495TIP3 H229591 11.523 5.396 4.390 -1.6744 0.3717 0.4793 21496TIP3 OH229592 6.425 3.947 3.032 -0.4226 0.1971 -0.1361 21496TIP3 H129593 6.472 3.864 3.037 -1.5437 -0.4183 0.5772 21496TIP3 H229594 6.493 4.014 3.043 0.1668 -0.6777 2.0252 21497TIP3 OH229595 4.824 11.681 3.074 0.5134 -0.3188 0.4197 21497TIP3 H129596 4.732 11.658 3.071 0.6122 -0.7738 0.8713 21497TIP3 H229597 4.834 11.732 3.155 0.3606 1.0566 -0.3976 21498TIP3 OH229598 8.277 12.236 11.854 0.0286 0.5974 0.4812 21498TIP3 H129599 8.358 12.187 11.870 0.3161 0.4413 -1.2823 21498TIP3 H229600 8.212 12.193 11.910 1.2374 1.0657 2.3411 21499TIP3 OH229601 6.193 9.588 10.642 -0.0012 0.1825 0.6637 21499TIP3 H129602 6.237 9.503 10.640 0.0379 0.0128 3.5116 21499TIP3 H229603 6.264 9.652 10.647 -0.0355 0.4361 -1.2845 21500TIP3 OH229604 1.758 3.842 14.115 0.8393 0.3355 -0.3513 21500TIP3 H129605 1.824 3.906 14.086 0.3395 0.8106 -0.4475 21500TIP3 H229606 1.709 3.888 14.183 -0.0062 0.3216 -0.9423 21501TIP3 OH229607 9.377 3.858 2.343 -0.3874 0.3808 -0.1502 21501TIP3 H129608 9.306 3.903 2.390 -0.1303 3.7219 -2.5669 21501TIP3 H229609 9.454 3.913 2.358 1.4183 -2.2508 1.0021 21502TIP3 OH229610 11.880 1.811 1.075 0.2032 -0.6525 -0.0210 21502TIP3 H129611 11.862 1.890 1.024 1.0486 1.3218 2.4668 21502TIP3 H229612 11.959 1.834 1.125 -0.0273 -2.7727 1.4193 21503TIP3 OH229613 7.592 9.969 9.269 -0.3467 0.3059 -0.1023 21503TIP3 H129614 7.499 9.989 9.276 -0.4270 0.2877 -0.9386 21503TIP3 H229615 7.596 9.892 9.211 0.1158 -0.5097 0.9730 21504TIP3 OH229616 9.794 4.511 10.956 0.0196 -0.2224 -0.1758 21504TIP3 H129617 9.850 4.434 10.957 -1.6334 -1.4869 -0.1599 21504TIP3 H229618 9.708 4.478 10.929 -0.7556 1.6055 -0.1029 21505TIP3 OH229619 1.349 2.480 0.783 0.5833 -0.2818 0.2875 21505TIP3 H129620 1.439 2.487 0.814 -0.3119 -0.3998 3.2843 21505TIP3 H229621 1.311 2.567 0.799 0.0275 -0.3700 -0.4797 21506TIP3 OH229622 4.398 1.883 3.241 -0.4492 -0.6827 0.2245 21506TIP3 H129623 4.364 1.967 3.274 -1.1443 -1.6696 2.2386 21506TIP3 H229624 4.378 1.884 3.148 0.7849 1.9415 -0.1110 21507TIP3 OH229625 1.871 5.163 2.369 0.4243 0.1951 -0.1216 21507TIP3 H129626 1.923 5.165 2.289 -1.5484 -0.8951 -1.5021 21507TIP3 H229627 1.782 5.185 2.341 -0.3307 -0.2414 1.7644 21508TIP3 OH229628 8.363 12.147 13.732 -0.1030 0.1410 0.1923 21508TIP3 H129629 8.415 12.089 13.677 3.8660 0.0134 3.6029 21508TIP3 H229630 8.363 12.231 13.686 0.4484 -0.6737 -1.3555 21509TIP3 OH229631 7.308 4.506 2.329 0.0172 0.0207 0.3825 21509TIP3 H129632 7.276 4.509 2.419 -0.6144 0.8470 0.1473 21509TIP3 H229633 7.403 4.513 2.338 0.4207 -4.0858 1.1702 21510TIP3 OH229634 2.771 1.618 3.929 -0.1353 -0.0677 -0.0424 21510TIP3 H129635 2.768 1.566 4.009 0.5991 1.2376 0.8667 21510TIP3 H229636 2.864 1.630 3.912 -0.2522 -1.0369 -1.6115 21511TIP3 OH229637 8.827 6.098 12.170 -0.2370 -0.2194 -0.4450 21511TIP3 H129638 8.735 6.080 12.188 0.0438 -0.3650 1.0131 21511TIP3 H229639 8.844 6.182 12.213 0.4871 -0.5640 -0.0386 21512TIP3 OH229640 1.278 2.473 9.391 0.4465 -0.4086 -0.0160 21512TIP3 H129641 1.320 2.405 9.339 -0.0250 -0.2928 -0.5615 21512TIP3 H229642 1.184 2.459 9.379 0.3292 -0.2610 0.6528 21513TIP3 OH229643 4.709 11.312 4.830 -0.3374 0.5897 0.8050 21513TIP3 H129644 4.654 11.244 4.868 1.1280 -0.6081 0.8721 21513TIP3 H229645 4.685 11.313 4.737 1.3874 -1.9417 0.2023 21514TIP3 OH229646 10.642 12.124 1.802 0.1233 0.0100 0.7444 21514TIP3 H129647 10.626 12.057 1.868 0.9603 -1.0852 -0.1426 21514TIP3 H229648 10.711 12.179 1.839 -0.2952 0.1638 1.3070 21515TIP3 OH229649 10.978 10.048 1.100 0.1435 0.3753 0.0718 21515TIP3 H129650 11.011 9.958 1.100 0.0416 0.3346 0.8221 21515TIP3 H229651 11.055 10.101 1.079 -0.0328 0.0442 -1.5007 21516TIP3 OH229652 9.489 1.992 13.903 -0.6945 -0.8160 0.6016 21516TIP3 H129653 9.405 2.035 13.919 -0.6789 -0.6632 0.3013 21516TIP3 H229654 9.472 1.899 13.917 -1.2428 -0.9311 -0.6832 21517TIP3 OH229655 11.831 5.755 1.014 -0.2316 0.3561 -0.4668 21517TIP3 H129656 11.872 5.690 1.071 1.3548 -0.0058 -1.9421 21517TIP3 H229657 11.891 5.830 1.017 -1.6236 1.4736 0.5798 21518TIP3 OH229658 1.964 3.673 0.429 -0.7072 0.1961 0.5292 21518TIP3 H129659 1.988 3.641 0.342 -0.8796 0.3470 0.4267 21518TIP3 H229660 2.040 3.651 0.483 0.1811 1.7263 -0.0345 21519TIP3 OH229661 1.049 2.729 9.139 0.5269 0.4575 0.5072 21519TIP3 H129662 1.016 2.683 9.061 1.1271 0.7636 0.0600 21519TIP3 H229663 0.970 2.754 9.187 0.1850 -0.9139 0.6951 21520TIP3 OH229664 9.149 7.394 2.211 -0.1250 -0.3608 0.0576 21520TIP3 H129665 9.094 7.363 2.283 1.0157 -0.0159 1.1127 21520TIP3 H229666 9.193 7.472 2.246 1.4669 -0.9547 -0.5433 21521TIP3 OH229667 5.143 8.197 13.163 -0.0250 -0.3133 -0.7574 21521TIP3 H129668 5.089 8.118 13.155 0.6400 -0.6252 -2.7988 21521TIP3 H229669 5.167 8.219 13.073 3.4419 -0.3336 0.0091 21522TIP3 OH229670 10.713 4.204 10.317 0.4060 0.2023 -0.8637 21522TIP3 H129671 10.630 4.247 10.337 0.4482 0.6276 -1.5664 21522TIP3 H229672 10.763 4.209 10.398 -0.6704 -1.0703 -0.0815 21523TIP3 OH229673 10.400 1.830 2.803 0.5843 0.2267 -0.1989 21523TIP3 H129674 10.439 1.754 2.846 1.4332 0.3046 -0.8068 21523TIP3 H229675 10.467 1.860 2.741 0.3148 1.5317 0.0999 21524TIP3 OH229676 5.404 2.612 1.386 -0.4094 0.5885 0.6301 21524TIP3 H129677 5.331 2.673 1.377 -0.4351 0.7694 1.9930 21524TIP3 H229678 5.423 2.609 1.479 2.6798 2.1249 0.1791 21525TIP3 OH229679 11.715 8.370 3.101 0.2504 -0.2848 0.5679 21525TIP3 H129680 11.715 8.279 3.131 -1.8142 -0.3622 0.5093 21525TIP3 H229681 11.673 8.367 3.015 0.9354 0.6380 0.1821 21526TIP3 OH229682 6.980 8.774 2.123 0.3186 -0.5719 -0.2711 21526TIP3 H129683 6.936 8.835 2.182 2.8359 1.3973 -0.2650 21526TIP3 H229684 7.008 8.702 2.180 -1.5155 -1.1576 -0.0402 21527TIP3 OH229685 12.176 10.681 13.368 0.3506 0.1944 0.3241 21527TIP3 H129686 12.088 10.717 13.370 0.1059 -0.3555 -0.2404 21527TIP3 H229687 12.229 10.748 13.325 0.0557 0.2096 -0.0212 21528TIP3 OH229688 1.449 0.953 14.184 0.0070 0.5410 -0.4367 21528TIP3 H129689 1.405 1.015 0.008 -0.4121 1.3996 -1.6623 21528TIP3 H229690 1.412 0.968 14.097 0.7592 -0.5969 -0.9942 21529TIP3 OH229691 10.532 9.527 10.012 0.5017 -0.7018 0.1402 21529TIP3 H129692 10.617 9.565 9.994 0.5665 -1.5169 -1.4900 21529TIP3 H229693 10.511 9.555 10.102 1.9754 0.3874 0.1781 21530TIP3 OH229694 6.002 11.462 11.074 0.5859 0.1599 -0.8409 21530TIP3 H129695 6.026 11.454 10.982 1.4117 -0.2187 -0.6060 21530TIP3 H229696 6.070 11.414 11.121 0.1964 0.3759 -0.0284 21531TIP3 OH229697 4.298 9.903 13.432 -0.0279 -0.0303 -0.4116 21531TIP3 H129698 4.324 9.904 13.340 0.9584 0.5221 -0.1417 21531TIP3 H229699 4.233 9.973 13.439 0.8214 0.7690 -0.4370 21532TIP3 OH229700 3.650 1.117 12.163 0.2875 -0.7364 -0.3717 21532TIP3 H129701 3.556 1.100 12.172 -0.2066 1.7626 0.0583 21532TIP3 H229702 3.685 1.104 12.251 -0.3717 1.6524 0.3371 21533TIP3 OH229703 11.819 11.116 3.170 -0.0482 -0.0199 0.4926 21533TIP3 H129704 11.738 11.140 3.123 0.5782 1.9255 0.3172 21533TIP3 H229705 11.803 11.141 3.260 0.7007 1.3783 0.2666 21534TIP3 OH229706 9.753 11.234 11.905 0.3402 -0.1260 0.1102 21534TIP3 H129707 9.720 11.315 11.865 -0.6426 -0.7717 -0.4467 21534TIP3 H229708 9.840 11.223 11.869 -0.2803 -0.3533 -1.4091 21535TIP3 OH229709 1.804 10.782 4.923 -0.1523 0.7251 0.4114 21535TIP3 H129710 1.808 10.699 4.971 1.4985 -0.2350 -1.2727 21535TIP3 H229711 1.875 10.777 4.859 -0.7421 2.9655 -0.5302 21536TIP3 OH229712 8.684 4.253 2.241 -0.1987 0.6695 -0.1590 21536TIP3 H129713 8.736 4.318 2.193 -2.0230 2.1143 -0.2816 21536TIP3 H229714 8.746 4.183 2.261 1.3086 1.3962 -2.0051 21537TIP3 OH229715 9.823 4.621 0.927 0.5942 -0.4773 0.3929 21537TIP3 H129716 9.759 4.654 0.990 2.5435 0.4025 2.0294 21537TIP3 H229717 9.800 4.528 0.916 -0.7688 -0.2619 1.1429 21538TIP3 OH229718 5.431 5.082 4.452 0.0388 0.2149 -0.4132 21538TIP3 H129719 5.423 5.176 4.434 -0.5717 0.6234 1.6656 21538TIP3 H229720 5.467 5.045 4.371 0.9600 2.3296 -1.0570 21539TIP3 OH229721 6.292 0.781 2.202 -0.7292 -0.0399 -0.5952 21539TIP3 H129722 6.351 0.752 2.132 0.3382 1.5268 -0.3895 21539TIP3 H229723 6.212 0.730 2.188 0.3991 -1.7079 -1.3214 21540TIP3 OH229724 5.812 2.805 11.749 -0.5110 -0.4332 -0.8504 21540TIP3 H129725 5.776 2.766 11.670 -1.1349 -2.1369 0.2291 21540TIP3 H229726 5.737 2.820 11.806 0.1116 -1.2561 0.2460 21541TIP3 OH229727 6.282 4.819 4.236 -0.2069 0.3406 -0.0160 21541TIP3 H129728 6.200 4.858 4.207 -1.9193 -0.7900 2.8140 21541TIP3 H229729 6.307 4.869 4.314 0.0039 -1.2998 1.0259 21542TIP3 OH229730 9.022 9.111 10.199 0.1596 -0.2526 -0.6669 21542TIP3 H129731 9.112 9.094 10.227 0.1224 -1.1890 -1.0885 21542TIP3 H229732 8.969 9.091 10.277 0.1645 -1.5834 -0.9881 21543TIP3 OH229733 6.969 3.719 2.032 -0.2627 -0.3528 0.3649 21543TIP3 H129734 7.007 3.798 2.070 -0.6616 -0.1045 0.2561 21543TIP3 H229735 6.908 3.752 1.966 -0.4057 -0.7553 0.2966 21544TIP3 OH229736 11.653 7.946 3.363 0.4075 0.5865 0.0948 21544TIP3 H129737 11.638 7.959 3.269 1.8959 3.1840 0.1198 21544TIP3 H229738 11.718 8.012 3.386 -0.0626 0.1603 3.0169 21545TIP3 OH229739 7.345 0.518 12.607 0.1880 0.3381 -0.2621 21545TIP3 H129740 7.395 0.577 12.663 0.9812 -0.6659 0.1310 21545TIP3 H229741 7.255 0.548 12.614 0.7689 2.4848 -1.3564 21546TIP3 OH229742 12.199 8.526 11.564 -0.5279 -0.2830 -0.2247 21546TIP3 H129743 0.025 8.544 11.530 -1.0534 0.9604 -0.9937 21546TIP3 H229744 12.186 8.433 11.548 0.7128 -0.5171 0.0450 21547TIP3 OH229745 7.681 0.291 11.301 -0.2332 -0.3040 0.3262 21547TIP3 H129746 7.683 0.344 11.220 -0.3933 1.9894 1.7296 21547TIP3 H229747 7.588 0.278 11.319 -0.1906 -1.3559 -0.1640 21548TIP3 OH229748 5.927 10.676 4.189 0.0333 0.4209 -0.3019 21548TIP3 H129749 5.850 10.645 4.141 0.0859 0.8549 -0.6756 21548TIP3 H229750 5.892 10.736 4.255 -0.0564 -0.3186 0.3342 21549TIP3 OH229751 9.530 10.128 0.499 0.0680 0.2527 -0.1538 21549TIP3 H129752 9.526 10.223 0.505 1.9578 0.3506 0.0467 21549TIP3 H229753 9.534 10.110 0.405 1.7049 0.5223 -0.1674 21550TIP3 OH229754 3.763 0.770 2.075 0.2118 0.5284 0.1310 21550TIP3 H129755 3.701 0.822 2.124 0.1917 0.1987 0.4625 21550TIP3 H229756 3.843 0.772 2.128 -0.3377 -1.3142 1.1339 21551TIP3 OH229757 0.107 2.455 0.583 0.1034 -0.4218 -0.2025 21551TIP3 H129758 0.049 2.387 0.549 -1.1546 0.3559 0.3494 21551TIP3 H229759 0.128 2.509 0.506 0.0386 -0.6660 -0.3922 21552TIP3 OH229760 2.136 3.122 0.160 -0.5081 -0.5305 -0.3255 21552TIP3 H129761 2.228 3.142 0.144 -0.3656 -0.5664 0.4348 21552TIP3 H229762 2.095 3.132 0.074 0.2572 -0.8306 -0.7404 21553TIP3 OH229763 12.060 1.956 4.131 -0.4330 0.7496 0.1424 21553TIP3 H129764 12.090 1.947 4.222 1.1556 3.7319 0.0707 21553TIP3 H229765 12.122 1.904 4.081 -0.3164 0.3805 0.6581 21554TIP3 OH229766 6.318 11.222 13.697 0.0503 0.3143 -0.2298 21554TIP3 H129767 6.351 11.309 13.719 0.0995 -0.0350 1.2008 21554TIP3 H229768 6.239 11.212 13.751 0.4105 -0.7638 0.1359 21555TIP3 OH229769 6.425 0.055 1.329 0.3395 -0.6886 -0.2460 21555TIP3 H129770 6.434 0.108 1.408 -0.1156 -0.2287 -0.4920 21555TIP3 H229771 6.330 0.040 1.322 0.2367 0.3661 -1.3954 21556TIP3 OH229772 7.625 2.182 3.919 0.0683 0.1351 0.2464 21556TIP3 H129773 7.643 2.136 3.837 1.9499 -0.8875 1.1910 21556TIP3 H229774 7.670 2.131 3.986 0.5619 2.2515 1.6098 21557TIP3 OH229775 3.667 10.746 4.452 -0.0235 0.4040 -0.1143 21557TIP3 H129776 3.717 10.828 4.452 -0.5698 0.7485 -0.1500 21557TIP3 H229777 3.592 10.765 4.395 -1.2407 0.5640 1.4657 21558TIP3 OH229778 7.646 4.743 9.423 0.0465 -0.2967 0.4288 21558TIP3 H129779 7.557 4.744 9.459 -0.6264 1.4523 -1.1669 21558TIP3 H229780 7.675 4.834 9.429 1.8300 -0.8722 1.0650 21559TIP3 OH229781 11.256 5.659 4.067 0.3118 0.4037 0.3313 21559TIP3 H129782 11.195 5.599 4.109 -0.2454 1.6036 1.3272 21559TIP3 H229783 11.289 5.612 3.991 1.1777 -1.7702 1.9697 21560TIP3 OH229784 6.348 2.036 4.893 -0.1896 -0.3946 -0.0374 21560TIP3 H129785 6.252 2.033 4.883 -0.1995 -0.2704 0.0264 21560TIP3 H229786 6.363 2.088 4.971 -0.0741 -0.5787 0.0643 21561TIP3 OH229787 11.953 11.589 3.460 0.6119 0.0995 -0.5024 21561TIP3 H129788 11.880 11.630 3.414 0.7146 -2.3769 -3.1749 21561TIP3 H229789 11.917 11.568 3.547 -1.0870 1.0066 -0.9300 21562TIP3 OH229790 1.026 3.555 12.609 -0.7413 0.6195 -0.6565 21562TIP3 H129791 1.116 3.555 12.576 -0.8186 -0.2018 -0.9005 21562TIP3 H229792 1.036 3.562 12.704 -0.3696 -0.3903 -0.6049 21563TIP3 OH229793 5.970 10.498 13.017 -0.1303 0.1177 -0.5104 21563TIP3 H129794 5.888 10.450 13.004 0.3952 -1.0707 0.3265 21563TIP3 H229795 5.977 10.555 12.941 -1.7265 0.2348 -0.5999 21564TIP3 OH229796 3.814 0.229 12.592 0.0713 0.1248 0.6530 21564TIP3 H129797 3.877 0.189 12.532 -0.1412 1.6821 -0.6535 21564TIP3 H229798 3.867 0.286 12.647 0.0030 0.2240 0.6148 21565TIP3 OH229799 0.817 4.912 10.283 0.2391 -0.0724 0.2944 21565TIP3 H129800 0.834 4.830 10.330 -1.6576 -0.2884 0.6483 21565TIP3 H229801 0.821 4.979 10.351 -2.0759 -0.3383 0.7628 21566TIP3 OH229802 6.691 11.511 5.342 -0.3918 0.2751 0.5091 21566TIP3 H129803 6.734 11.586 5.385 -1.1994 0.3926 1.1412 21566TIP3 H229804 6.598 11.526 5.357 -0.5441 -1.0782 1.0128 21567TIP3 OH229805 0.101 8.508 13.503 0.2038 -0.4812 0.1709 21567TIP3 H129806 0.038 8.438 13.484 -0.9630 0.6825 -0.4165 21567TIP3 H229807 0.185 8.463 13.511 -0.2572 -1.8050 -1.6653 21568TIP3 OH229808 0.004 2.998 3.111 1.0767 -0.3101 0.3306 21568TIP3 H129809 0.017 3.085 3.148 -1.1894 -0.4131 1.5716 21568TIP3 H229810 0.090 2.973 3.077 1.6565 2.6247 -0.6154 21569TIP3 OH229811 3.941 4.742 11.591 -0.4777 -0.0175 -0.2502 21569TIP3 H129812 3.925 4.659 11.637 1.9721 0.0410 0.8697 21569TIP3 H229813 3.893 4.807 11.642 -3.2690 -0.7717 -1.7120 21570TIP3 OH229814 4.511 6.231 3.827 -0.2477 -0.0165 0.0758 21570TIP3 H129815 4.556 6.205 3.908 2.3205 0.5878 -1.0426 21570TIP3 H229816 4.581 6.232 3.761 -1.6287 2.5589 -1.4701 21571TIP3 OH229817 1.322 1.643 10.695 -1.0152 0.0589 -0.1270 21571TIP3 H129818 1.407 1.631 10.653 -0.7149 1.0889 0.1642 21571TIP3 H229819 1.265 1.579 10.652 -0.3457 0.0372 -1.0121 21572TIP3 OH229820 8.933 9.195 0.994 -0.2186 -0.0957 0.2104 21572TIP3 H129821 9.024 9.224 1.000 -0.2678 -0.1787 1.5200 21572TIP3 H229822 8.926 9.121 1.054 -1.8412 1.7742 2.5014 21573TIP3 OH229823 7.382 9.306 4.512 -0.5678 -0.0077 -0.0874 21573TIP3 H129824 7.420 9.228 4.554 0.9559 1.1482 0.8084 21573TIP3 H229825 7.345 9.356 4.584 0.1965 1.0000 -0.3738 21574TIP3 OH229826 4.298 6.363 3.020 0.4866 -0.1758 0.4045 21574TIP3 H129827 4.293 6.373 3.115 1.9021 0.6532 0.4169 21574TIP3 H229828 4.206 6.359 2.992 0.0475 -0.5273 1.8023 21575TIP3 OH229829 1.282 1.809 0.019 0.2391 -0.8246 -0.3308 21575TIP3 H129830 1.341 1.853 14.191 0.8863 0.0021 0.8401 21575TIP3 H229831 1.224 1.756 14.197 -0.0484 0.8800 -1.7351 21576TIP3 OH229832 6.863 10.692 10.190 0.1127 -0.4789 -0.5769 21576TIP3 H129833 6.772 10.717 10.203 -0.1644 -1.6676 -0.1026 21576TIP3 H229834 6.883 10.718 10.100 -0.0697 1.5681 -0.0831 21577TIP3 OH229835 2.691 3.404 2.742 -0.0182 -0.3726 -0.3301 21577TIP3 H129836 2.658 3.488 2.709 1.3729 -0.0524 -0.9758 21577TIP3 H229837 2.744 3.427 2.819 1.1168 -0.5452 -1.0431 21578TIP3 OH229838 7.394 7.783 10.922 0.0875 -0.8309 -0.5166 21578TIP3 H129839 7.454 7.830 10.864 1.3321 -1.4675 0.2241 21578TIP3 H229840 7.326 7.847 10.942 -0.3528 -0.5818 -2.6137 21579TIP3 OH229841 1.173 0.999 13.682 0.6291 0.6539 0.1886 21579TIP3 H129842 1.176 0.908 13.651 0.1327 0.0289 1.8649 21579TIP3 H229843 1.247 1.041 13.639 0.6357 -0.4442 -0.9177 21580TIP3 OH229844 3.013 5.278 0.116 0.0134 -0.4781 0.1391 21580TIP3 H129845 3.076 5.287 0.044 -1.4634 -0.6125 -1.2256 21580TIP3 H229846 3.021 5.359 0.166 -0.5254 0.6432 -1.5301 21581TIP3 OH229847 2.603 0.751 11.132 -0.2988 0.5999 -0.3749 21581TIP3 H129848 2.660 0.824 11.157 -0.5415 0.6337 0.0977 21581TIP3 H229849 2.528 0.793 11.089 -1.2563 0.7897 1.3885 21582TIP3 OH229850 2.025 8.262 9.984 0.3830 0.0179 0.0345 21582TIP3 H129851 2.104 8.302 10.019 -0.3059 0.3959 1.2211 21582TIP3 H229852 2.020 8.176 10.027 -1.1999 1.0331 2.0372 21583TIP3 OH229853 0.849 0.512 12.911 0.2512 0.3826 -0.1180 21583TIP3 H129854 0.826 0.425 12.943 -0.6514 0.5973 -0.1652 21583TIP3 H229855 0.859 0.565 12.989 -1.0842 0.6909 -0.1327 21584TIP3 OH229856 4.762 7.824 0.552 -0.0085 -0.0723 -0.0100 21584TIP3 H129857 4.792 7.762 0.619 0.5126 0.6324 0.4201 21584TIP3 H229858 4.841 7.869 0.524 -0.1619 -0.6032 -1.3797 21585TIP3 OH229859 3.307 1.275 5.279 0.0762 0.1613 -0.7444 21585TIP3 H129860 3.223 1.266 5.233 -0.5113 -0.8767 0.4620 21585TIP3 H229861 3.286 1.320 5.360 1.1911 2.4228 -1.6204 21586TIP3 OH229862 3.920 7.870 3.572 0.1966 0.0316 0.0424 21586TIP3 H129863 3.827 7.878 3.593 0.6109 1.8272 1.4776 21586TIP3 H229864 3.929 7.913 3.487 -0.1923 0.5486 0.2507 21587TIP3 OH229865 9.809 2.288 4.444 -0.4418 -0.4558 0.0497 21587TIP3 H129866 9.733 2.265 4.497 -1.1366 1.3048 -0.1277 21587TIP3 H229867 9.781 2.364 4.392 1.6994 0.8147 0.6326 21588TIP3 OH229868 0.803 5.599 0.547 0.1438 -0.1904 0.0779 21588TIP3 H129869 0.837 5.529 0.602 2.9229 0.1615 -1.0254 21588TIP3 H229870 0.774 5.666 0.609 -2.4009 -2.1167 1.1495 21589TIP3 OH229871 6.633 5.725 11.452 -0.4736 -0.0992 -0.5588 21589TIP3 H129872 6.658 5.650 11.398 0.0081 1.3235 -2.4322 21589TIP3 H229873 6.542 5.742 11.427 -0.6196 -0.1149 -0.0491 21590TIP3 OH229874 2.432 5.029 13.082 -0.1087 0.0799 -0.1209 21590TIP3 H129875 2.340 5.008 13.092 -0.5434 1.6649 -0.4151 21590TIP3 H229876 2.455 5.076 13.162 0.5048 -0.5057 0.0523 21591TIP3 OH229877 5.606 1.258 0.070 0.6595 0.0603 0.5524 21591TIP3 H129878 5.589 1.219 0.156 -0.3518 1.6812 1.1415 21591TIP3 H229879 5.611 1.352 0.087 -0.4759 0.5060 -1.2935 21592TIP3 OH229880 10.157 9.482 10.504 0.2400 -0.1972 0.2966 21592TIP3 H129881 10.098 9.450 10.573 0.9410 0.3503 1.1757 21592TIP3 H229882 10.180 9.405 10.453 -1.1488 -0.4385 -0.0014 21593TIP3 OH229883 7.506 8.901 3.577 -0.2114 0.4508 0.2289 21593TIP3 H129884 7.561 8.899 3.655 -1.0147 -0.3537 0.7903 21593TIP3 H229885 7.518 8.815 3.536 -0.3199 0.6149 -0.1533 21594TIP3 OH229886 5.611 8.239 12.836 -0.0055 -0.1919 0.0540 21594TIP3 H129887 5.544 8.188 12.790 0.8330 -0.1591 -1.2642 21594TIP3 H229888 5.690 8.226 12.783 0.4475 1.7051 0.2255 21595TIP3 OH229889 9.213 11.923 4.389 -0.3317 -0.2994 -0.2389 21595TIP3 H129890 9.212 11.832 4.357 -2.2660 -1.0160 1.5799 21595TIP3 H229891 9.243 11.916 4.480 -1.1266 0.7683 0.1240 21596TIP3 OH229892 1.789 3.908 9.045 -0.0078 0.6512 -0.3365 21596TIP3 H129893 1.730 3.878 8.976 -0.3806 1.3715 -0.3446 21596TIP3 H229894 1.766 4.000 9.058 -1.5096 0.0084 2.3114 21597TIP3 OH229895 6.793 10.792 3.232 0.0534 -0.4439 -0.1035 21597TIP3 H129896 6.784 10.885 3.253 1.6814 0.3744 -2.4936 21597TIP3 H229897 6.706 10.766 3.202 -0.0840 0.7606 -0.8491 21598TIP3 OH229898 3.530 1.927 11.276 -0.1628 -0.0455 0.3634 21598TIP3 H129899 3.436 1.923 11.290 0.1513 -1.9116 2.5352 21598TIP3 H229900 3.553 1.841 11.240 0.7448 0.2688 0.1611 21599TIP3 OH229901 1.097 12.042 3.310 -0.0046 -0.1997 0.6099 21599TIP3 H129902 1.039 12.112 3.280 0.5746 0.0108 -0.0681 21599TIP3 H229903 1.041 11.966 3.320 -0.0408 -0.7265 -2.5129 21600TIP3 OH229904 3.193 0.465 12.778 -0.0762 -0.2681 -0.0177 21600TIP3 H129905 3.237 0.406 12.716 1.6314 -0.5594 1.3789 21600TIP3 H229906 3.201 0.420 12.862 -2.4433 0.0606 0.4371 21601TIP3 OH229907 0.164 8.777 2.932 0.5581 0.0064 0.2230 21601TIP3 H129908 0.109 8.699 2.932 0.5464 -0.0013 -0.7581 21601TIP3 H229909 0.154 8.813 3.020 -0.3772 -0.4450 0.3198 21602TIP3 OH229910 8.615 1.435 0.948 -0.5798 -0.0128 0.2440 21602TIP3 H129911 8.605 1.418 1.041 -0.0217 1.3045 0.5567 21602TIP3 H229912 8.622 1.348 0.909 -0.8885 -0.5793 1.4121 21603TIP3 OH229913 0.956 6.575 12.541 -0.0663 0.2432 0.1642 21603TIP3 H129914 1.049 6.575 12.520 -0.1021 1.6575 -0.0762 21603TIP3 H229915 0.914 6.618 12.467 -0.6435 1.6946 1.2820 21604TIP3 OH229916 3.561 11.538 10.443 -0.1897 0.9224 0.3419 21604TIP3 H129917 3.646 11.575 10.418 -1.1785 3.3912 0.2704 21604TIP3 H229918 3.509 11.541 10.362 -0.7299 0.6441 0.6696 21605TIP3 OH229919 11.164 5.124 12.098 0.3404 0.6938 -0.0745 21605TIP3 H129920 11.073 5.095 12.105 0.9625 -1.2605 0.4974 21605TIP3 H229921 11.197 5.122 12.187 1.0384 1.0840 -0.3185 21606TIP3 OH229922 4.987 2.341 12.987 -0.0372 -0.0133 -0.0397 21606TIP3 H129923 5.008 2.328 13.079 -0.6470 -0.2099 0.0769 21606TIP3 H229924 5.052 2.405 12.956 -0.0510 0.3211 0.6123 21607TIP3 OH229925 7.325 10.624 4.066 -0.0173 -0.1476 -0.4794 21607TIP3 H129926 7.408 10.672 4.062 -0.1278 0.0223 -0.7126 21607TIP3 H229927 7.313 10.589 3.978 -1.6297 2.2350 -1.3032 21608TIP3 OH229928 7.456 0.824 10.067 0.0554 0.5808 0.7986 21608TIP3 H129929 7.362 0.808 10.054 0.1027 1.8146 -1.6407 21608TIP3 H229930 7.497 0.738 10.054 -0.4129 0.7724 -3.1601 21609TIP3 OH229931 12.060 7.534 14.218 0.6451 0.0443 0.5859 21609TIP3 H129932 12.047 7.440 14.232 -1.3465 0.2177 0.2454 21609TIP3 H229933 12.092 7.541 14.128 3.1433 -0.3956 1.3520 21610TIP3 OH229934 7.811 10.389 12.133 -0.5134 0.1998 -0.3337 21610TIP3 H129935 7.849 10.314 12.177 -0.7616 0.5720 0.5336 21610TIP3 H229936 7.720 10.364 12.117 -0.8442 0.6281 0.7542 21611TIP3 OH229937 8.788 0.853 14.200 0.2078 0.1622 -0.0930 21611TIP3 H129938 8.705 0.855 14.152 0.5773 0.7895 -0.7314 21611TIP3 H229939 8.770 0.799 0.044 -0.5485 -0.4221 -0.6636 21612TIP3 OH229940 10.160 2.687 14.048 -0.1788 0.3034 0.6983 21612TIP3 H129941 10.196 2.768 14.011 0.1545 -0.4177 -0.6374 21612TIP3 H229942 10.076 2.676 14.003 0.8472 -1.3123 -0.9971 21613TIP3 OH229943 11.631 6.370 0.163 0.1970 -0.2776 0.0761 21613TIP3 H129944 11.611 6.334 0.250 -0.8420 -0.1026 -0.0704 21613TIP3 H229945 11.612 6.464 0.172 3.0430 0.3307 0.5031 21614TIP3 OH229946 2.561 8.805 13.559 0.2956 0.4832 0.0983 21614TIP3 H129947 2.543 8.751 13.636 -0.9289 0.0433 -0.4716 21614TIP3 H229948 2.584 8.891 13.596 5.0826 -0.9662 1.1500 21615TIP3 OH229949 9.098 10.178 8.731 0.3422 0.0640 0.1439 21615TIP3 H129950 9.056 10.264 8.732 -0.8552 -0.4560 2.4623 21615TIP3 H229951 9.031 10.119 8.698 0.6590 -0.1810 -0.0582 21616TIP3 OH229952 2.239 2.354 3.385 0.0299 0.0107 -0.4656 21616TIP3 H129953 2.267 2.364 3.476 -0.5886 0.4047 -0.3157 21616TIP3 H229954 2.267 2.435 3.343 0.9822 -0.4827 -0.8067 21617TIP3 OH229955 11.901 6.914 10.806 -0.6838 0.1316 0.0958 21617TIP3 H129956 11.966 6.906 10.876 -0.5705 -1.1409 -0.1320 21617TIP3 H229957 11.942 6.875 10.730 -0.8713 1.3723 -0.6650 21618TIP3 OH229958 9.593 2.209 3.275 0.6700 0.8532 0.1542 21618TIP3 H129959 9.636 2.287 3.240 3.0846 -1.4513 -2.5572 21618TIP3 H229960 9.508 2.207 3.231 0.2741 2.2534 0.8014 21619TIP3 OH229961 8.410 2.758 13.741 0.1877 -0.2544 0.0869 21619TIP3 H129962 8.468 2.683 13.755 0.3645 -0.4605 -1.5259 21619TIP3 H229963 8.323 2.727 13.768 0.5385 -0.4756 0.9955 21620TIP3 OH229964 1.768 11.864 9.134 0.3400 0.4806 -0.3858 21620TIP3 H129965 1.850 11.870 9.183 0.4138 -0.9070 -0.2895 21620TIP3 H229966 1.732 11.952 9.136 0.0605 0.3786 2.6569 21621TIP3 OH229967 5.352 6.999 10.932 -0.3629 -0.1504 0.1020 21621TIP3 H129968 5.429 6.944 10.917 -1.0737 -0.9781 -0.6144 21621TIP3 H229969 5.350 7.012 11.027 -0.2727 -1.5324 0.3218 21622TIP3 OH229970 7.165 2.744 12.776 0.1088 -0.7291 0.1582 21622TIP3 H129971 7.180 2.751 12.870 0.5057 0.5010 0.0209 21622TIP3 H229972 7.070 2.742 12.766 -0.0704 1.9965 0.4662 21623TIP3 OH229973 0.027 4.902 10.757 -0.1047 -0.0390 0.8603 21623TIP3 H129974 0.104 4.889 10.813 1.3471 0.5797 -0.9017 21623TIP3 H229975 0.023 4.996 10.743 0.3758 -0.2651 -1.0914 21624TIP3 OH229976 7.605 8.898 12.428 -0.0688 -0.1707 0.1307 21624TIP3 H129977 7.687 8.897 12.477 -0.3171 -0.3957 0.5498 21624TIP3 H229978 7.582 8.991 12.423 0.3988 -0.0768 -0.3090 21625TIP3 OH229979 0.182 10.302 13.028 0.4203 0.1186 0.3910 21625TIP3 H129980 0.200 10.393 13.051 1.3031 -0.6122 2.9483 21625TIP3 H229981 0.258 10.253 13.060 -0.8718 -1.7362 0.8279 21626TIP3 OH229982 9.856 1.398 11.450 0.3373 -0.5025 0.0231 21626TIP3 H129983 9.923 1.330 11.446 -0.6265 -1.4589 -2.5252 21626TIP3 H229984 9.780 1.354 11.488 0.0646 -0.5330 -0.5414 21627TIP3 OH229985 7.047 2.346 0.308 -0.7770 0.7872 -0.2248 21627TIP3 H129986 6.952 2.348 0.317 -0.8272 1.6039 -0.7777 21627TIP3 H229987 7.064 2.391 0.225 0.0360 -0.3275 -0.6819 21628TIP3 OH229988 11.535 6.899 11.302 -0.2678 0.1436 0.1697 21628TIP3 H129989 11.572 6.835 11.240 -1.7104 -0.7912 0.2155 21628TIP3 H229990 11.556 6.984 11.264 3.0156 -0.2300 0.8545 21629TIP3 OH229991 6.839 2.535 2.607 -0.4334 -0.7341 -0.3818 21629TIP3 H129992 6.909 2.597 2.626 -0.3493 -0.5296 -1.2865 21629TIP3 H229993 6.875 2.449 2.629 0.3900 -0.7046 -1.5352 21630TIP3 OH229994 7.534 5.377 0.648 0.2577 -0.4333 -0.4391 21630TIP3 H129995 7.531 5.288 0.615 -0.5337 -0.4883 -0.2305 21630TIP3 H229996 7.571 5.428 0.576 1.9053 -1.1098 -0.1187 21631TIP3 OH229997 4.726 3.667 4.680 0.2344 -0.3995 0.3857 21631TIP3 H129998 4.657 3.608 4.649 1.3791 -1.2997 -0.5679 21631TIP3 H229999 4.683 3.752 4.689 -1.5020 -1.3721 1.9376 21632TIP3 OH230000 2.958 8.531 9.416 0.0598 -0.3334 0.4168 21632TIP3 H130001 3.017 8.499 9.348 0.4558 -0.6365 0.9002 21632TIP3 H230002 2.877 8.551 9.369 0.2731 -0.7060 -0.1198 21633TIP3 OH230003 9.196 5.849 13.761 -0.0645 0.1385 0.3313 21633TIP3 H130004 9.264 5.799 13.807 0.1815 0.8997 0.7984 21633TIP3 H230005 9.127 5.785 13.745 1.4125 -1.0915 -1.6160 21634TIP3 OH230006 1.726 7.491 1.898 0.4547 -0.3180 -0.4505 21634TIP3 H130007 1.821 7.500 1.910 0.7341 0.5972 -2.8149 21634TIP3 H230008 1.717 7.431 1.824 -0.7179 0.9528 -1.3891 21635TIP3 OH230009 8.799 0.845 3.875 0.4827 0.0551 -0.1844 21635TIP3 H130010 8.814 0.770 3.933 0.1393 0.4271 0.3938 21635TIP3 H230011 8.880 0.897 3.882 0.2163 0.3993 0.4241 21636TIP3 OH230012 11.369 8.708 12.002 0.0726 -0.1213 0.1224 21636TIP3 H130013 11.432 8.770 12.039 2.3783 -1.9684 -0.4444 21636TIP3 H230014 11.415 8.624 12.003 -0.9734 -0.9531 -3.6682 21637TIP3 OH230015 8.728 9.374 2.091 -0.5350 -0.4074 0.8941 21637TIP3 H130016 8.755 9.439 2.026 -0.5986 -0.7930 0.4781 21637TIP3 H230017 8.672 9.422 2.152 0.9808 0.3891 1.7191 21638TIP3 OH230018 8.725 6.819 10.702 0.1292 -0.4326 1.0596 21638TIP3 H130019 8.663 6.757 10.664 0.0996 0.3302 -0.1951 21638TIP3 H230020 8.771 6.856 10.627 0.5411 0.6401 1.8143 21639TIP3 OH230021 8.487 12.233 10.475 -0.0666 0.3261 -0.2261 21639TIP3 H130022 8.456 12.243 10.565 -0.3113 -0.0147 -0.2691 21639TIP3 H230023 8.581 12.247 10.480 0.0644 -0.6097 0.2440 21640TIP3 OH230024 1.280 12.073 10.504 -0.8572 -0.2122 0.0517 21640TIP3 H130025 1.186 12.063 10.517 -0.8477 0.3706 0.6349 21640TIP3 H230026 1.315 11.985 10.515 -1.2714 -0.3350 0.4349 21641TIP3 OH230027 3.078 8.329 4.244 0.1303 -0.3137 -0.1924 21641TIP3 H130028 3.035 8.261 4.192 1.0747 -0.4534 -0.7991 21641TIP3 H230029 3.143 8.282 4.297 1.2735 0.1868 -1.1314 21642TIP3 OH230030 1.765 4.048 3.487 -0.2182 -0.7765 -0.3576 21642TIP3 H130031 1.828 4.119 3.480 -1.1380 0.1581 0.5022 21642TIP3 H230032 1.741 4.046 3.580 0.0436 -2.4463 -0.2942 21643TIP3 OH230033 11.074 1.186 13.275 0.0107 -0.2231 -0.0472 21643TIP3 H130034 11.079 1.257 13.212 -1.3153 0.0563 0.1316 21643TIP3 H230035 11.013 1.124 13.236 1.1609 -1.2932 -0.2085 21644TIP3 OH230036 11.554 6.977 1.253 -0.5502 0.0110 -0.2959 21644TIP3 H130037 11.470 6.946 1.287 -0.3686 1.5752 1.7438 21644TIP3 H230038 11.612 6.902 1.262 -1.2795 -0.5435 -0.0568 21645TIP3 OH230039 2.957 5.523 14.145 -0.1305 -0.3213 -0.1151 21645TIP3 H130040 2.866 5.544 14.127 -0.1254 0.1677 0.3912 21645TIP3 H230041 2.974 5.443 14.095 -1.2631 -1.2769 0.9480 21646TIP3 OH230042 0.431 8.679 3.184 0.1510 -0.0500 -0.4986 21646TIP3 H130043 0.345 8.650 3.216 -0.1016 1.3485 0.1706 21646TIP3 H230044 0.443 8.766 3.223 1.6939 -0.0477 -0.9173 21647TIP3 OH230045 9.109 5.927 9.483 -0.2472 0.1990 0.3999 21647TIP3 H130046 9.110 5.939 9.578 -0.0237 0.5608 0.3568 21647TIP3 H230047 9.044 5.989 9.452 0.0018 0.4056 0.2815 21648TIP3 OH230048 4.579 4.623 3.985 0.3206 0.0148 0.0365 21648TIP3 H130049 4.485 4.618 4.005 -0.7524 3.4626 -2.8860 21648TIP3 H230050 4.606 4.532 3.975 -2.8214 -1.1227 0.5983 21649TIP3 OH230051 2.144 10.736 5.620 -0.4006 0.7946 0.5755 21649TIP3 H130052 2.099 10.699 5.544 0.3318 -0.6648 0.8184 21649TIP3 H230053 2.232 10.757 5.587 0.2082 -0.6574 1.1897 21650TIP3 OH230054 8.676 11.152 10.750 0.5668 -0.0178 0.1689 21650TIP3 H130055 8.586 11.177 10.768 0.4063 -0.5237 0.0859 21650TIP3 H230056 8.697 11.195 10.667 0.1091 -0.5974 -0.2571 21651TIP3 OH230057 1.453 12.150 2.596 -0.4801 0.5123 0.2871 21651TIP3 H130058 1.367 12.139 2.557 -0.6457 -0.8852 0.9955 21651TIP3 H230059 1.439 12.211 2.669 -0.6736 1.0388 -0.1855 21652TIP3 OH230060 6.152 3.837 1.367 0.2802 0.5931 0.4440 21652TIP3 H130061 6.196 3.765 1.411 -1.3900 -0.6984 0.0955 21652TIP3 H230062 6.198 3.847 1.284 0.5474 -0.0413 0.5110 21653TIP3 OH230063 5.843 9.093 12.874 0.1503 -0.3947 0.1908 21653TIP3 H130064 5.849 9.161 12.941 -0.4664 -0.8440 0.7221 21653TIP3 H230065 5.898 9.023 12.906 -1.3459 -1.2396 1.0340 21654TIP3 OH230066 1.173 8.597 13.109 -0.3880 0.1995 0.3206 21654TIP3 H130067 1.093 8.544 13.116 -0.3752 0.2552 0.9102 21654TIP3 H230068 1.187 8.606 13.014 -0.1050 -1.2834 0.2054 21655TIP3 OH230069 9.802 8.158 10.747 -0.4016 -0.1643 -0.3338 21655TIP3 H130070 9.731 8.222 10.756 0.5324 0.9381 -0.5955 21655TIP3 H230071 9.869 8.203 10.695 0.6235 -1.0729 0.1567 21656TIP3 OH230072 2.182 10.234 12.317 0.1403 0.2335 0.1434 21656TIP3 H130073 2.239 10.260 12.245 -0.1084 1.4148 0.3576 21656TIP3 H230074 2.164 10.141 12.301 1.2285 0.1246 -0.5280 21657TIP3 OH230075 9.578 1.664 11.028 -0.0386 0.0482 0.5133 21657TIP3 H130076 9.672 1.672 11.043 0.4483 -1.9601 -1.1288 21657TIP3 H230077 9.548 1.754 11.018 2.0239 0.6555 -0.6682 21658TIP3 OH230078 1.862 0.494 10.688 -0.2642 0.0349 -0.2755 21658TIP3 H130079 1.915 0.472 10.765 -0.5143 0.4199 0.0136 21658TIP3 H230080 1.860 0.413 10.636 -1.4663 -0.7518 0.9351 21659TIP3 OH230081 3.606 5.660 10.636 -0.6516 0.2217 0.6885 21659TIP3 H130082 3.562 5.609 10.703 0.8452 -0.6838 1.0285 21659TIP3 H230083 3.691 5.682 10.674 0.4957 -0.8614 -1.0981 21660TIP3 OH230084 11.285 6.426 0.011 -0.4985 0.4447 -0.0686 21660TIP3 H130085 11.237 6.472 0.080 0.9300 0.1661 1.1615 21660TIP3 H230086 11.324 6.351 0.055 2.2664 1.4365 -0.6252 21661TIP3 OH230087 9.319 10.508 10.941 0.1145 0.0247 -0.5371 21661TIP3 H130088 9.375 10.460 10.880 -0.0754 0.2913 -0.9332 21661TIP3 H230089 9.313 10.596 10.903 -1.2041 -0.2067 -0.9436 21662TIP3 OH230090 6.211 9.144 12.899 0.4598 -0.5071 -0.9843 21662TIP3 H130091 6.270 9.108 12.965 0.6257 0.2510 -0.6989 21662TIP3 H230092 6.153 9.072 12.877 0.8204 -0.9636 -0.4886 21663TIP3 OH230093 6.676 2.575 14.085 0.2940 0.0343 -0.0305 21663TIP3 H130094 6.654 2.640 14.151 -0.1488 1.0636 -1.1507 21663TIP3 H230095 6.628 2.497 14.111 2.3990 -0.5373 2.4419 21664TIP3 OH230096 8.083 12.153 4.149 0.3081 -0.4336 -0.1742 21664TIP3 H130097 7.993 12.132 4.172 1.1126 -3.1715 1.0660 21664TIP3 H230098 8.123 12.180 4.232 1.0448 -1.2268 -0.2415 21665TIP3 OH230099 6.103 11.661 3.806 0.2899 -0.1234 0.1376 21665TIP3 H130100 6.133 11.600 3.739 -0.5475 1.0346 -1.3674 21665TIP3 H230101 6.179 11.717 3.823 0.2081 0.2738 -0.7101 21666TIP3 OH230102 6.035 10.887 2.768 -0.6781 0.0149 0.5618 21666TIP3 H130103 5.975 10.817 2.794 0.1768 -0.7493 0.5455 21666TIP3 H230104 6.053 10.870 2.675 -0.8715 0.5690 0.4216 21667TIP3 OH230105 7.228 0.026 4.250 0.0563 -0.1191 -0.4433 21667TIP3 H130106 7.224 0.045 4.344 -0.1671 3.7630 -1.0701 21667TIP3 H230107 7.140 0.043 4.218 0.4636 -0.0104 -1.5405 21668TIP3 OH230108 8.463 2.352 0.547 0.0451 0.2632 0.5121 21668TIP3 H130109 8.473 2.434 0.595 0.6273 -0.0991 1.0226 21668TIP3 H230110 8.378 2.319 0.574 0.6129 -0.2304 1.7756 21669TIP3 OH230111 10.679 0.141 3.946 -0.0704 -0.3797 0.1438 21669TIP3 H130112 10.695 0.223 3.900 -1.3671 -1.2660 -2.0179 21669TIP3 H230113 10.615 0.164 4.014 1.4363 0.8364 1.2203 21670TIP3 OH230114 4.013 8.343 0.526 0.0689 -0.3122 -0.4728 21670TIP3 H130115 4.019 8.438 0.515 2.6533 -0.3528 -0.0502 21670TIP3 H230116 4.102 8.316 0.550 -0.7372 -2.7740 0.0234 21671TIP3 OH230117 4.401 8.169 4.810 0.3650 -0.8279 0.5559 21671TIP3 H130118 4.372 8.107 4.877 2.6656 -0.8179 1.6694 21671TIP3 H230119 4.370 8.254 4.842 1.1821 -0.8618 1.5131 21672TIP3 OH230120 2.613 8.143 0.711 -0.3809 0.1161 -0.0136 21672TIP3 H130121 2.595 8.101 0.627 -2.0826 1.4370 -0.3625 21672TIP3 H230122 2.708 8.132 0.723 -0.0676 -0.0452 -2.1462 21673TIP3 OH230123 12.069 2.116 12.765 -0.3770 0.6500 0.3976 21673TIP3 H130124 12.029 2.195 12.802 -0.1308 0.7259 0.5100 21673TIP3 H230125 12.009 2.045 12.787 -0.9255 0.8996 -0.2694 21674TIP3 OH230126 11.434 11.215 13.173 -0.0213 0.2037 -0.1736 21674TIP3 H130127 11.360 11.160 13.147 -0.9970 0.8238 1.1538 21674TIP3 H230128 11.507 11.155 13.182 -0.8475 -0.7549 0.3799 21675TIP3 OH230129 6.987 9.957 13.067 0.5159 -0.0079 -0.4588 21675TIP3 H130130 6.982 10.047 13.034 -0.4242 -0.7599 -2.5529 21675TIP3 H230131 6.918 9.911 13.020 0.8166 -1.7922 0.7567 21676TIP3 OH230132 2.855 11.847 9.478 0.4958 -0.4532 -0.0499 21676TIP3 H130133 2.899 11.907 9.539 -0.9858 0.0566 0.5639 21676TIP3 H230134 2.899 11.862 9.394 0.2496 1.4572 0.0983 21677TIP3 OH230135 0.456 8.985 2.619 -0.3046 -0.1858 0.6038 21677TIP3 H130136 0.425 8.925 2.687 -2.4808 -0.1395 -0.2725 21677TIP3 H230137 0.498 8.928 2.554 -0.3354 -0.4887 0.8474 21678TIP3 OH230138 1.141 1.824 3.203 -0.5116 0.1487 -0.2051 21678TIP3 H130139 1.181 1.807 3.289 0.6001 1.6387 -0.3835 21678TIP3 H230140 1.054 1.858 3.224 -0.3927 0.1406 0.3260 21679TIP3 OH230141 6.715 11.613 1.794 0.0039 -0.3328 -0.1313 21679TIP3 H130142 6.759 11.659 1.865 0.2245 -0.4510 -0.1896 21679TIP3 H230143 6.761 11.643 1.715 -0.7299 0.3873 -0.3062 21680TIP3 OH230144 11.798 5.563 13.018 0.5578 0.2642 1.1081 21680TIP3 H130145 11.838 5.619 13.085 0.8299 1.0620 0.3003 21680TIP3 H230146 11.718 5.610 12.992 -0.8042 -1.1604 2.4854 21681TIP3 OH230147 3.254 1.764 1.585 -0.3495 -0.1923 0.2634 21681TIP3 H130148 3.281 1.778 1.676 -0.2889 5.8771 -0.2509 21681TIP3 H230149 3.159 1.759 1.589 -0.2719 -2.9500 0.6923 21682TIP3 OH230150 11.384 7.650 9.840 0.0824 -0.3378 -0.0068 21682TIP3 H130151 11.477 7.631 9.828 1.0396 2.4508 1.8318 21682TIP3 H230152 11.358 7.595 9.914 0.8623 0.3386 0.7894 21683TIP3 OH230153 5.714 0.805 4.549 -0.0582 -0.0236 0.5207 21683TIP3 H130154 5.767 0.862 4.493 1.5694 -1.1710 0.7976 21683TIP3 H230155 5.726 0.840 4.637 0.2372 -0.2548 0.5769 21684TIP3 OH230156 11.936 5.793 4.049 0.3698 0.0122 -0.4594 21684TIP3 H130157 11.981 5.814 4.130 -1.1370 -1.8506 0.9434 21684TIP3 H230158 12.005 5.788 3.983 1.7057 0.9073 0.8218 21685TIP3 OH230159 1.029 7.562 3.500 0.3245 -0.5836 0.7978 21685TIP3 H130160 1.055 7.574 3.409 2.9979 -2.6927 1.1945 21685TIP3 H230161 1.037 7.650 3.538 0.9777 -0.0234 -0.5536 21686TIP3 OH230162 4.854 6.748 13.261 -1.0517 -0.4056 -0.6941 21686TIP3 H130163 4.786 6.705 13.314 -1.5838 2.4872 1.1723 21686TIP3 H230164 4.913 6.788 13.325 -0.0085 0.7405 -2.3016 21687TIP3 OH230165 11.433 5.492 3.933 0.1474 -0.1989 0.1067 21687TIP3 H130166 11.432 5.508 3.838 -0.9072 1.2104 0.3229 21687TIP3 H230167 11.419 5.397 3.941 3.0263 -0.8166 -1.1710 21688TIP3 OH230168 0.980 4.257 10.290 -0.6384 0.1909 -0.4101 21688TIP3 H130169 1.027 4.334 10.322 1.4151 -0.4825 -1.6201 21688TIP3 H230170 0.909 4.292 10.237 -0.0714 1.2638 -0.4890 21689TIP3 OH230171 2.196 1.215 4.070 -0.3663 -0.2109 -0.2041 21689TIP3 H130172 2.242 1.240 3.990 2.6496 -1.5269 0.9840 21689TIP3 H230173 2.191 1.119 4.066 -3.3057 -0.1471 -0.3347 21690TIP3 OH230174 3.973 3.158 10.761 0.0872 0.6847 0.3226 21690TIP3 H130175 4.024 3.124 10.687 -0.7536 0.0658 -0.0009 21690TIP3 H230176 4.015 3.121 10.838 -0.3932 -0.5636 0.0084 21691TIP3 OH230177 1.459 3.223 11.066 -0.1364 -0.1600 -0.5855 21691TIP3 H130178 1.503 3.160 11.125 1.2019 0.3279 -1.0178 21691TIP3 H230179 1.506 3.215 10.983 2.6743 3.9346 0.2815 21692TIP3 OH230180 4.882 8.245 1.659 -0.5556 -0.0427 0.3711 21692TIP3 H130181 4.861 8.284 1.574 -3.4447 -1.8987 0.1092 21692TIP3 H230182 4.837 8.301 1.722 -1.7926 -0.9080 0.2868 21693TIP3 OH230183 6.259 5.801 10.417 -0.1795 -0.1447 -0.2603 21693TIP3 H130184 6.281 5.713 10.386 -1.3749 -0.7252 0.4697 21693TIP3 H230185 6.343 5.847 10.417 0.9101 -1.9442 1.4006 21694TIP3 OH230186 5.329 10.704 13.422 -0.0366 -0.1302 -0.1103 21694TIP3 H130187 5.333 10.756 13.502 -2.3266 0.2950 -0.2141 21694TIP3 H230188 5.341 10.767 13.351 -0.5685 -0.0782 -0.1605 21695TIP3 OH230189 1.334 3.999 11.242 0.0165 -0.2502 0.6106 21695TIP3 H130190 1.306 3.910 11.221 -0.6532 0.0590 0.1687 21695TIP3 H230191 1.376 4.031 11.162 1.6392 -0.6846 1.2387 21696TIP3 OH230192 6.273 3.273 12.281 -0.1736 0.3017 0.1366 21696TIP3 H130193 6.309 3.211 12.216 0.1179 -1.0524 1.5386 21696TIP3 H230194 6.178 3.267 12.270 -0.1262 0.1139 -0.1929 21697TIP3 OH230195 9.646 9.069 10.581 -0.0631 0.0833 0.1922 21697TIP3 H130196 9.670 9.002 10.516 1.0805 -0.4676 1.1300 21697TIP3 H230197 9.580 9.027 10.636 0.5966 -0.2768 0.7316 21698TIP3 OH230198 4.433 0.409 5.842 0.1438 0.1894 0.1504 21698TIP3 H130199 4.356 0.354 5.826 -0.4983 0.9237 0.6492 21698TIP3 H230200 4.452 0.399 5.935 -0.1794 1.0441 0.3231 21699TIP3 OH230201 12.158 0.732 11.174 0.2015 -0.0941 0.3596 21699TIP3 H130202 12.165 0.737 11.269 1.2519 1.8454 0.2311 21699TIP3 H230203 12.224 0.794 11.142 -0.9227 0.1710 -1.6045 21700TIP3 OH230204 10.959 3.619 3.947 0.4271 0.0652 0.6216 21700TIP3 H130205 10.895 3.562 3.989 0.6196 -0.9482 -0.4295 21700TIP3 H230206 10.909 3.698 3.925 -0.4526 -0.6482 -0.0492 21701TIP3 OH230207 9.392 9.127 1.212 1.1095 -0.6473 -0.2423 21701TIP3 H130208 9.402 9.035 1.237 1.1067 -0.5602 0.0822 21701TIP3 H230209 9.419 9.176 1.290 0.4734 -0.3830 -0.1839 21702TIP3 OH230210 8.889 8.409 4.109 0.4307 0.4736 -0.2720 21702TIP3 H130211 8.927 8.364 4.034 -1.7821 0.2547 -1.3422 21702TIP3 H230212 8.799 8.429 4.082 -0.7351 -0.3580 2.6228 21703TIP3 OH230213 7.734 1.219 3.702 -0.1793 0.2419 0.1425 21703TIP3 H130214 7.686 1.148 3.746 -0.0644 -1.0504 -1.6681 21703TIP3 H230215 7.666 1.265 3.652 0.2872 -1.3567 -2.1253 21704TIP3 OH230216 7.704 11.699 4.789 -0.4192 -1.1918 -0.1816 21704TIP3 H130217 7.616 11.673 4.817 0.0621 -0.1590 2.6949 21704TIP3 H230218 7.752 11.617 4.781 -1.1862 -1.6661 -0.0865 21705TIP3 OH230219 10.199 1.300 11.193 -0.2712 -0.5517 -0.3633 21705TIP3 H130220 10.294 1.309 11.207 -0.1655 0.5663 -1.5837 21705TIP3 H230221 10.187 1.207 11.173 0.7899 -0.4578 -1.5463 21706TIP3 OH230222 11.431 4.645 13.905 -0.4728 -1.2859 0.3663 21706TIP3 H130223 11.345 4.670 13.871 -0.3062 0.1181 0.9291 21706TIP3 H230224 11.423 4.651 14.000 0.0850 -1.6987 0.4478 21707TIP3 OH230225 11.446 2.771 3.209 -0.0233 0.5562 -0.1372 21707TIP3 H130226 11.352 2.759 3.224 0.4374 0.5304 3.4516 21707TIP3 H230227 11.485 2.687 3.234 1.0035 0.5053 -1.7538 21708TIP3 OH230228 6.365 0.167 5.078 0.2253 0.1780 -0.0594 21708TIP3 H130229 6.315 0.085 5.077 1.1498 -0.4443 1.4795 21708TIP3 H230230 6.306 0.232 5.116 -0.1820 0.0038 -0.3860 21709TIP3 OH230231 12.188 8.770 0.285 -0.1875 -0.3384 -0.1797 21709TIP3 H130232 12.187 8.675 0.279 -0.9605 -0.2633 -2.1290 21709TIP3 H230233 12.215 8.799 0.198 0.8783 1.2316 0.6256 21710TIP3 OH230234 1.628 11.533 1.357 0.0945 0.2513 -0.0053 21710TIP3 H130235 1.613 11.456 1.302 1.3052 -0.4475 0.5940 21710TIP3 H230236 1.658 11.497 1.441 -0.0306 1.3595 0.5373 21711TIP3 OH230237 4.991 7.278 2.592 0.3059 0.5240 0.2321 21711TIP3 H130238 5.024 7.254 2.506 -1.4170 -0.7248 -0.1341 21711TIP3 H230239 4.984 7.374 2.589 -0.8971 0.4220 -1.5017 21712TIP3 OH230240 5.084 12.068 11.806 0.2959 -0.5364 0.7925 21712TIP3 H130241 5.116 12.051 11.718 -0.6474 -0.8172 0.4862 21712TIP3 H230242 5.013 12.132 11.793 -0.7978 -1.6382 1.1722 21713TIP3 OH230243 1.658 3.642 2.267 -0.4606 0.1589 0.2603 21713TIP3 H130244 1.750 3.631 2.291 0.4975 1.6438 -2.3106 21713TIP3 H230245 1.640 3.572 2.205 -0.9916 0.0855 0.4862 21714TIP3 OH230246 3.305 0.879 9.369 -0.9727 0.4575 0.4795 21714TIP3 H130247 3.292 0.887 9.464 -0.9166 0.2191 0.5058 21714TIP3 H230248 3.350 0.796 9.357 -0.9917 0.4803 0.2404 21715TIP3 OH230249 5.412 11.563 14.097 -0.2968 -0.0697 -0.3572 21715TIP3 H130250 5.403 11.494 14.032 -1.3580 -0.7421 0.4625 21715TIP3 H230251 5.437 11.640 14.047 -0.9358 -0.6059 -1.5432 21716TIP3 OH230252 10.327 11.152 11.599 0.1122 -0.6345 0.3224 21716TIP3 H130253 10.417 11.175 11.622 0.1376 1.3023 -1.4403 21716TIP3 H230254 10.298 11.223 11.542 -1.7468 -2.4159 -1.0678 21717TIP3 OH230255 0.085 1.418 4.241 0.0295 -0.0863 0.0303 21717TIP3 H130256 0.141 1.474 4.294 -0.6465 0.2991 0.3397 21717TIP3 H230257 12.258 1.433 4.274 -0.3802 0.0073 -1.0716 21718TIP3 OH230258 0.559 6.519 1.017 0.2030 -0.2204 0.0963 21718TIP3 H130259 0.654 6.530 1.015 0.1940 -0.1854 -0.3431 21718TIP3 H230260 0.534 6.540 1.107 0.5892 -0.0351 0.1627 21719TIP3 OH230261 5.215 6.902 11.400 0.2203 0.2133 0.1261 21719TIP3 H130262 5.129 6.868 11.378 0.0740 0.8950 -0.4068 21719TIP3 H230263 5.268 6.824 11.416 -0.6265 -0.1929 1.0124 21720TIP3 OH230264 2.030 8.415 3.172 -0.0514 -0.0010 0.7409 21720TIP3 H130265 2.049 8.336 3.223 -0.6765 -0.0493 0.9103 21720TIP3 H230266 2.053 8.392 3.082 0.2886 -0.1916 0.8752 21721TIP3 OH230267 3.706 1.212 9.094 -0.1999 -0.4422 1.0336 21721TIP3 H130268 3.711 1.140 9.031 -1.1282 -0.3268 0.8221 21721TIP3 H230269 3.781 1.268 9.071 -0.6760 -0.2579 -0.1553 21722TIP3 OH230270 11.136 9.426 9.707 -0.1885 0.1892 -0.8249 21722TIP3 H130271 11.194 9.359 9.669 -1.8473 -1.0762 -1.2448 21722TIP3 H230272 11.069 9.375 9.754 -1.0054 1.6021 -0.4118 21723TIP3 OH230273 2.841 8.122 2.686 -0.1375 0.5343 0.1048 21723TIP3 H130274 2.922 8.159 2.722 -0.4961 -0.3984 1.9915 21723TIP3 H230275 2.826 8.043 2.738 -1.6411 0.0629 -1.0066 21724TIP3 OH230276 3.051 11.038 5.491 0.6968 0.2550 0.2504 21724TIP3 H130277 3.118 11.070 5.552 1.4088 -0.8243 0.0652 21724TIP3 H230278 2.969 11.074 5.525 1.2785 1.0695 0.8591 21725TIP3 OH230279 6.377 2.402 11.957 -0.2072 0.6541 -0.0991 21725TIP3 H130280 6.385 2.492 11.927 -4.5128 0.6532 -1.8601 21725TIP3 H230281 6.407 2.349 11.883 -2.6900 0.7104 -1.2193 21726TIP3 OH230282 0.035 1.747 2.815 1.2116 -0.0419 0.1208 21726TIP3 H130283 0.055 1.667 2.765 1.5545 0.7732 -1.0891 21726TIP3 H230284 0.008 1.810 2.749 2.4914 1.3417 0.8772 21727TIP3 OH230285 3.499 7.128 0.743 0.2677 -0.3894 0.7523 21727TIP3 H130286 3.516 7.062 0.676 -2.0417 -0.0083 -0.3080 21727TIP3 H230287 3.584 7.141 0.786 2.3379 0.5940 -3.1688 21728TIP3 OH230288 1.428 11.871 0.986 -0.0296 -0.1933 0.6422 21728TIP3 H130289 1.395 11.961 0.991 0.4296 -0.0850 3.3904 21728TIP3 H230290 1.395 11.837 0.903 -0.5665 2.3629 -0.2671 21729TIP3 OH230291 11.084 11.381 1.619 -0.2707 0.1345 0.0615 21729TIP3 H130292 11.136 11.345 1.547 -0.5100 -0.8806 0.3787 21729TIP3 H230293 11.125 11.346 1.698 -0.9120 0.0295 0.3530 21730TIP3 OH230294 6.462 1.418 3.853 0.2870 0.1182 0.4102 21730TIP3 H130295 6.408 1.426 3.931 -0.5063 0.4396 -0.1493 21730TIP3 H230296 6.432 1.490 3.796 -0.2905 -1.0792 -0.8543 21731TIP3 OH230297 1.054 6.438 4.106 -0.8772 -0.3655 -0.0963 21731TIP3 H130298 1.129 6.380 4.122 -0.2598 0.6117 0.6855 21731TIP3 H230299 1.091 6.512 4.060 -1.1219 0.6473 1.2668 21732TIP3 OH230300 3.085 11.769 12.643 0.1645 -0.1657 -0.1788 21732TIP3 H130301 3.055 11.859 12.659 0.6851 -0.3259 1.8728 21732TIP3 H230302 3.068 11.756 12.549 -0.1390 1.9804 -0.4935 21733TIP3 OH230303 9.208 1.212 12.278 -0.7321 0.1267 0.1557 21733TIP3 H130304 9.268 1.267 12.228 -2.0296 0.6335 -0.8780 21733TIP3 H230305 9.213 1.126 12.237 -1.9603 0.5956 -1.0430 21734TIP3 OH230306 1.129 4.864 10.832 -0.1268 -0.2307 0.0282 21734TIP3 H130307 1.066 4.835 10.766 -0.2230 -0.4786 0.2272 21734TIP3 H230308 1.186 4.925 10.785 2.4291 -3.4434 -1.4640 21735TIP3 OH230309 2.477 10.683 1.328 0.2690 0.7384 0.2637 21735TIP3 H130310 2.411 10.613 1.329 0.4572 0.5658 1.2366 21735TIP3 H230311 2.442 10.748 1.267 -0.2384 0.1186 -0.1267 21736TIP3 OH230312 11.393 6.161 0.826 0.0286 -0.2314 0.5983 21736TIP3 H130313 11.397 6.181 0.920 2.1925 2.0651 0.1451 21736TIP3 H230314 11.473 6.112 0.809 -1.9382 -3.6545 0.4094 21737TIP3 OH230315 0.100 9.576 3.997 -0.3957 0.3302 -0.1768 21737TIP3 H130316 0.032 9.620 4.047 0.3865 1.1654 0.1777 21737TIP3 H230317 0.053 9.521 3.934 -1.4278 -1.4297 2.0169 21738TIP3 OH230318 11.982 5.663 10.128 0.3479 0.5309 -0.1445 21738TIP3 H130319 11.893 5.670 10.093 -0.3036 0.7238 1.4750 21738TIP3 H230320 12.012 5.577 10.099 -1.4616 -0.7914 1.6153 21739TIP3 OH230321 6.289 10.015 5.914 0.5378 -0.2676 0.6793 21739TIP3 H130322 6.337 9.972 5.844 0.3235 0.2736 0.1889 21739TIP3 H230323 6.273 10.104 5.881 -1.0596 -0.5166 0.6890 21740TIP3 OH230324 7.645 12.023 5.169 -0.2240 0.1849 0.1985 21740TIP3 H130325 7.672 12.068 5.249 -1.2929 -0.0832 0.7423 21740TIP3 H230326 7.683 12.075 5.098 1.5741 -0.1211 0.8770 21741TIP3 OH230327 1.172 9.859 9.497 0.7046 -0.6463 -0.4462 21741TIP3 H130328 1.185 9.847 9.403 0.6112 0.9549 -0.7045 21741TIP3 H230329 1.254 9.898 9.528 0.3845 -0.2499 -0.0709 21742TIP3 OH230330 5.379 8.251 1.837 -0.1472 -0.3022 -0.0775 21742TIP3 H130331 5.339 8.176 1.881 -0.0869 0.0563 0.6033 21742TIP3 H230332 5.304 8.308 1.815 -0.1465 -0.3173 -0.1185 21743TIP3 OH230333 9.842 7.128 3.214 0.0145 -0.7152 -0.0213 21743TIP3 H130334 9.937 7.125 3.208 -0.0383 -1.0597 -0.6780 21743TIP3 H230335 9.822 7.083 3.297 0.4270 -0.4864 0.2058 21744TIP3 OH230336 7.756 3.925 10.028 0.3845 0.3406 -0.1283 21744TIP3 H130337 7.665 3.939 10.002 0.6674 -0.9289 -2.0135 21744TIP3 H230338 7.755 3.842 10.075 0.4572 0.7358 0.5807 21745TIP3 OH230339 3.552 11.230 6.013 0.4919 0.4807 -0.2593 21745TIP3 H130340 3.554 11.205 5.921 -2.5502 0.2008 -0.3788 21745TIP3 H230341 3.508 11.156 6.056 0.4869 1.2559 1.1339 21746TIP3 OH230342 2.204 2.284 4.238 -0.0053 0.1156 0.0066 21746TIP3 H130343 2.196 2.377 4.218 -0.6071 -0.3763 -2.4196 21746TIP3 H230344 2.263 2.250 4.170 -2.2288 -1.7477 -1.1402 21747TIP3 OH230345 7.925 3.908 9.811 0.0390 -0.4297 0.5192 21747TIP3 H130346 7.860 3.931 9.877 -0.0465 -1.0454 0.6573 21747TIP3 H230347 7.887 3.937 9.728 -1.0018 -1.9303 0.4398 21748TIP3 OH230348 4.210 1.065 0.461 0.1738 0.0555 -0.4330 21748TIP3 H130349 4.303 1.065 0.440 0.1937 1.9767 -0.5492 21748TIP3 H230350 4.166 1.070 0.376 0.0563 1.1968 -0.3260 21749TIP3 OH230351 2.986 8.578 1.543 -0.0464 0.3407 -0.5848 21749TIP3 H130352 2.955 8.537 1.463 1.6129 0.5261 -1.3680 21749TIP3 H230353 2.932 8.657 1.552 0.3633 0.8369 -2.0778 21750TIP3 OH230354 3.593 10.779 3.792 0.1604 -0.1013 0.3530 21750TIP3 H130355 3.514 10.800 3.743 0.6811 0.4590 -0.2684 21750TIP3 H230356 3.562 10.754 3.879 -0.8013 -1.4591 -0.3628 21751TIP3 OH230357 2.213 7.402 0.593 -0.0096 0.2839 0.8378 21751TIP3 H130358 2.147 7.462 0.561 1.7486 2.2395 0.6449 21751TIP3 H230359 2.296 7.448 0.579 1.4494 -2.2131 0.6772 21752TIP3 OH230360 5.447 11.962 10.512 0.3772 -0.2864 0.3128 21752TIP3 H130361 5.398 11.995 10.588 1.1518 0.8802 0.3316 21752TIP3 H230362 5.539 11.977 10.535 0.7187 -1.6193 -0.1025 21753TIP3 OH230363 7.525 4.668 10.993 0.3305 0.0908 0.0035 21753TIP3 H130364 7.514 4.723 10.916 0.1935 -0.4361 -0.3576 21753TIP3 H230365 7.619 4.665 11.008 0.3302 0.5282 0.1052 21754TIP3 OH230366 10.090 8.831 11.093 0.7665 0.2680 0.3156 21754TIP3 H130367 10.097 8.875 11.008 2.0233 0.9464 0.7578 21754TIP3 H230368 10.175 8.788 11.105 0.8388 0.7333 1.5333 21755TIP3 OH230369 3.842 3.630 4.245 -0.2938 0.2496 -0.2233 21755TIP3 H130370 3.899 3.573 4.297 0.5932 -0.8432 -2.3038 21755TIP3 H230371 3.894 3.709 4.231 -1.0878 1.1912 1.6720 21756TIP3 OH230372 1.651 8.493 3.314 -0.4768 -0.2222 0.0038 21756TIP3 H130373 1.673 8.400 3.303 -1.2697 -0.2366 -1.6555 21756TIP3 H230374 1.735 8.534 3.336 0.3528 -0.9934 -1.5342 21757TIP3 OH230375 3.959 1.054 2.409 0.3877 -0.3403 0.0536 21757TIP3 H130376 3.875 1.077 2.369 0.3213 -1.2410 -0.3475 21757TIP3 H230377 4.023 1.109 2.363 0.0104 0.4642 0.4702 21758TIP3 OH230378 1.195 5.134 4.106 0.6140 -0.3511 -0.1398 21758TIP3 H130379 1.250 5.072 4.154 -0.4554 0.7436 2.7022 21758TIP3 H230380 1.163 5.195 4.173 -1.2389 1.1410 -2.2320 21759TIP3 OH230381 10.056 1.647 8.811 -0.0946 -0.2042 0.1835 21759TIP3 H130382 9.990 1.716 8.819 -0.4985 -0.7924 2.8058 21759TIP3 H230383 10.026 1.578 8.870 1.2468 -1.8802 -0.9920 21760TIP3 OH230384 9.256 9.836 1.950 0.5862 0.7649 0.3646 21760TIP3 H130385 9.198 9.881 1.888 -0.4755 -1.3208 -0.2694 21760TIP3 H230386 9.341 9.836 1.907 0.3439 1.1359 -0.1382 21761TIP3 OH230387 11.000 3.862 5.585 -0.4435 -0.6016 -0.0678 21761TIP3 H130388 10.944 3.879 5.661 -0.4577 0.9219 -0.3890 21761TIP3 H230389 11.079 3.912 5.602 -1.5092 2.0495 -2.2374 21762TIP3 OH230390 2.629 4.829 10.315 0.0432 0.2386 0.0965 21762TIP3 H130391 2.570 4.876 10.257 -0.0049 -0.7282 -0.6535 21762TIP3 H230392 2.590 4.838 10.402 0.1730 1.7882 0.0170 21763TIP3 OH230393 1.672 2.769 12.375 -0.2931 0.0355 0.5660 21763TIP3 H130394 1.615 2.696 12.399 -0.9168 -0.1726 -1.3736 21763TIP3 H230395 1.760 2.740 12.400 -0.1876 -2.4118 -2.1670 21764TIP3 OH230396 5.224 12.125 14.174 0.1850 0.5112 0.4892 21764TIP3 H130397 5.216 12.173 0.023 -0.8951 0.3085 0.5154 21764TIP3 H230398 5.154 12.059 14.178 -1.0186 1.5901 -1.3055 21765TIP3 OH230399 4.020 7.086 7.095 0.2771 -0.9087 0.1769 21765TIP3 H130400 3.935 7.041 7.087 -0.5454 0.7029 -0.6054 21765TIP3 H230401 4.028 7.137 7.015 2.1159 -1.1774 0.1467 21766TIP3 OH230402 8.993 2.204 11.095 -0.0741 0.4738 0.4088 21766TIP3 H130403 8.936 2.257 11.151 -1.3825 -0.2931 -0.1501 21766TIP3 H230404 9.039 2.268 11.041 -0.5959 1.1129 0.7014 21767TIP3 OH230405 0.240 12.247 9.757 0.4030 0.2440 -0.5958 21767TIP3 H130406 0.307 12.200 9.808 -0.8094 -2.7019 -1.5103 21767TIP3 H230407 0.282 0.068 9.733 2.4804 -0.0361 1.6315 21768TIP3 OH230408 6.672 5.337 0.350 -0.5067 -0.6432 0.6926 21768TIP3 H130409 6.661 5.359 0.443 -0.7815 1.1174 0.2831 21768TIP3 H230410 6.585 5.347 0.312 -1.0300 -4.1251 0.7029 21769TIP3 OH230411 3.325 7.717 11.764 -0.1142 -0.1489 0.2345 21769TIP3 H130412 3.399 7.758 11.809 -1.2587 -0.8292 2.9430 21769TIP3 H230413 3.248 7.761 11.799 -1.1030 -0.7783 -1.0733 21770TIP3 OH230414 5.613 0.946 0.763 0.0532 -0.7651 -0.1728 21770TIP3 H130415 5.579 1.028 0.801 -0.7070 -1.2801 0.2971 21770TIP3 H230416 5.536 0.904 0.724 0.3646 -1.4173 -0.0983 21771TIP3 OH230417 4.755 1.588 4.710 -0.0085 -0.1189 0.4629 21771TIP3 H130418 4.686 1.652 4.728 0.0299 -0.0202 0.2661 21771TIP3 H230419 4.820 1.601 4.779 0.5208 0.7922 -0.1818 21772TIP3 OH230420 4.897 0.658 10.788 0.3884 0.0117 -0.2652 21772TIP3 H130421 4.933 0.610 10.713 0.1953 -1.3453 0.4672 21772TIP3 H230422 4.919 0.604 10.864 -1.5552 0.0609 0.4049 21773TIP3 OH230423 4.992 4.347 1.147 -0.3939 -0.0256 0.6300 21773TIP3 H130424 4.967 4.328 1.237 -0.3466 1.2529 0.9318 21773TIP3 H230425 5.030 4.435 1.151 0.7162 -0.4291 -0.4374 21774TIP3 OH230426 11.542 7.548 6.118 0.3208 0.1532 0.0229 21774TIP3 H130427 11.591 7.581 6.042 0.5077 0.4024 0.2466 21774TIP3 H230428 11.563 7.611 6.188 0.5951 -0.3827 0.4319 21775TIP3 OH230429 0.807 8.896 4.079 0.5223 0.3562 0.1247 21775TIP3 H130430 0.727 8.871 4.033 -0.0818 2.5660 -0.1240 21775TIP3 H230431 0.851 8.813 4.096 -1.7483 -0.9368 0.1671 21776TIP3 OH230432 9.478 6.946 11.924 0.1500 -0.0696 0.0379 21776TIP3 H130433 9.517 6.956 12.011 0.1993 -0.7434 0.1020 21776TIP3 H230434 9.548 6.905 11.872 -0.8053 -2.3701 0.4536 21777TIP3 OH230435 4.784 7.776 1.367 -0.4279 -0.1306 -0.0458 21777TIP3 H130436 4.727 7.845 1.403 -1.1359 -0.8102 0.1575 21777TIP3 H230437 4.770 7.701 1.425 1.1805 -0.1206 0.4082 21778TIP3 OH230438 9.047 9.857 11.103 -0.0976 0.5128 1.0096 21778TIP3 H130439 9.101 9.783 11.133 1.6387 1.9701 1.6266 21778TIP3 H230440 9.022 9.832 11.014 1.2408 -0.4359 0.8549 21779TIP3 OH230441 6.494 3.924 2.249 -0.1528 -0.1628 -0.2050 21779TIP3 H130442 6.578 3.938 2.207 -0.3841 -1.7632 -1.3003 21779TIP3 H230443 6.448 3.864 2.190 -2.8494 2.1670 -0.6971 21780TIP3 OH230444 12.193 10.659 11.865 0.0758 0.3678 -1.2691 21780TIP3 H130445 0.021 10.626 11.852 -0.8300 -1.4235 -3.8360 21780TIP3 H230446 12.193 10.744 11.822 1.1706 1.6597 1.1163 21781TIP3 OH230447 1.013 5.581 11.674 -0.3238 -0.0119 0.1536 21781TIP3 H130448 1.002 5.672 11.645 0.8426 0.1426 0.1251 21781TIP3 H230449 1.083 5.586 11.739 0.3849 -1.0095 -0.5129 21782TIP3 OH230450 11.143 10.620 13.463 0.1713 0.1020 0.3143 21782TIP3 H130451 11.102 10.705 13.481 1.1827 0.7162 -0.1944 21782TIP3 H230452 11.108 10.562 13.531 0.3886 1.2169 1.4183 21783TIP3 OH230453 12.192 10.637 1.710 0.0258 -0.0348 0.1291 21783TIP3 H130454 12.145 10.718 1.730 1.8236 1.5088 -1.4904 21783TIP3 H230455 0.019 10.651 1.745 0.4678 -1.1542 -0.4900 21784TIP3 OH230456 3.507 2.302 12.726 0.1532 -0.4872 -0.0876 21784TIP3 H130457 3.516 2.243 12.801 -1.5155 0.3652 0.8259 21784TIP3 H230458 3.449 2.371 12.756 -2.0064 -0.9867 -2.6751 21785TIP3 OH230459 7.804 6.687 12.451 -0.1927 0.0852 -0.1195 21785TIP3 H130460 7.896 6.713 12.443 0.3631 -0.9209 2.1724 21785TIP3 H230461 7.795 6.613 12.391 0.2607 0.6824 -0.9444 21786TIP3 OH230462 3.899 6.919 10.436 -0.1270 0.2302 0.1474 21786TIP3 H130463 3.804 6.910 10.437 -0.2099 0.9578 -0.6118 21786TIP3 H230464 3.925 6.911 10.528 -1.0167 1.0353 0.4752 21787TIP3 OH230465 4.290 2.506 13.582 -0.4027 0.5668 0.0342 21787TIP3 H130466 4.277 2.555 13.502 -0.0766 0.6869 0.0538 21787TIP3 H230467 4.384 2.488 13.584 -0.6180 -0.6938 -0.3465 21788TIP3 OH230468 8.917 9.035 4.408 -0.2779 0.1928 0.8935 21788TIP3 H130469 8.952 9.115 4.370 0.5433 -0.2558 0.6890 21788TIP3 H230470 8.833 9.061 4.447 1.0931 1.6932 3.0471 21789TIP3 OH230471 11.046 8.887 1.391 -0.5529 -0.1442 -0.0122 21789TIP3 H130472 11.110 8.822 1.419 -0.4221 -0.6170 -1.3229 21789TIP3 H230473 10.979 8.836 1.345 -1.7899 0.3610 1.1673 21790TIP3 OH230474 11.486 10.334 9.253 -0.0261 -0.4807 0.4505 21790TIP3 H130475 11.488 10.356 9.160 -1.3191 -0.2553 0.4613 21790TIP3 H230476 11.555 10.268 9.263 -0.5199 -1.2411 -0.8689 21791TIP3 OH230477 9.284 8.623 0.616 0.2038 0.3091 0.0169 21791TIP3 H130478 9.218 8.600 0.681 -1.7857 1.0340 -1.6201 21791TIP3 H230479 9.251 8.586 0.534 0.3391 3.0539 -1.4041 21792TIP3 OH230480 1.081 6.238 11.923 0.0808 -0.0816 -0.1255 21792TIP3 H130481 1.034 6.190 11.854 0.4341 -0.2184 -0.2704 21792TIP3 H230482 1.097 6.324 11.884 1.0953 -0.4574 -0.5665 21793TIP3 OH230483 2.090 2.133 3.987 -0.1385 0.0838 0.6084 21793TIP3 H130484 2.050 2.097 3.908 -0.7882 -0.3930 1.1409 21793TIP3 H230485 2.078 2.064 4.053 0.8990 0.2344 0.9789 21794TIP3 OH230486 6.846 0.890 3.707 -0.3966 -0.5387 -0.2635 21794TIP3 H130487 6.853 0.938 3.789 1.4776 0.1525 -0.7706 21794TIP3 H230488 6.845 0.798 3.733 1.5975 -0.3854 0.5310 21795TIP3 OH230489 1.993 4.329 8.971 0.3040 0.2676 -0.2971 21795TIP3 H130490 1.948 4.410 8.949 1.5154 0.7033 -1.3626 21795TIP3 H230491 2.050 4.312 8.895 1.4529 -0.5691 0.6998 21796TIP3 OH230492 6.670 6.236 12.140 -0.5026 0.2529 0.1771 21796TIP3 H130493 6.644 6.316 12.093 -0.3729 0.8116 1.0354 21796TIP3 H230494 6.674 6.263 12.232 0.3930 -0.5258 0.3748 21797TIP3 OH230495 12.063 5.509 4.485 -0.0214 0.0873 0.2420 21797TIP3 H130496 12.089 5.492 4.394 0.5151 0.2267 0.3654 21797TIP3 H230497 12.065 5.423 4.527 -0.3481 0.0111 0.1062 21798TIP3 OH230498 8.168 0.559 0.813 0.6425 0.2918 0.2326 21798TIP3 H130499 8.101 0.609 0.859 -0.2639 -0.9764 0.3362 21798TIP3 H230500 8.155 0.580 0.721 0.0437 -0.0078 0.2454 21799TIP3 OH230501 11.481 10.492 3.469 0.0835 -0.2060 -0.1908 21799TIP3 H130502 11.546 10.478 3.399 0.6752 0.0118 0.3055 21799TIP3 H230503 11.404 10.443 3.440 0.2646 0.0166 -1.0748 21800TIP3 OH230504 0.716 9.817 12.352 -0.2400 0.6824 0.7377 21800TIP3 H130505 0.772 9.744 12.326 -0.0783 0.5971 1.3082 21800TIP3 H230506 0.627 9.780 12.351 -0.4398 1.1277 -1.2929 21801TIP3 OH230507 3.830 2.282 3.690 0.1079 -0.0458 -0.1577 21801TIP3 H130508 3.879 2.201 3.701 -0.4798 -0.5233 -0.9253 21801TIP3 H230509 3.886 2.350 3.729 0.1297 -0.9512 1.4687 21802TIP3 OH230510 10.434 9.845 1.910 -0.9281 0.4837 -0.0331 21802TIP3 H130511 10.376 9.798 1.970 0.0097 -2.1343 -0.9943 21802TIP3 H230512 10.512 9.863 1.962 -0.7663 -0.2985 0.0153 21803TIP3 OH230513 3.294 4.772 1.698 -0.0287 -0.3276 0.0580 21803TIP3 H130514 3.351 4.707 1.739 -1.2173 -1.8017 -0.5405 21803TIP3 H230515 3.219 4.778 1.757 -0.9940 -1.2635 -1.0166 21804TIP3 OH230516 10.840 3.784 5.062 -0.6765 0.2821 0.0323 21804TIP3 H130517 10.758 3.823 5.092 0.3922 1.8377 1.0761 21804TIP3 H230518 10.827 3.770 4.968 -1.0262 3.6126 -0.5254 21805TIP3 OH230519 1.487 9.530 4.791 -0.1103 0.2839 0.4299 21805TIP3 H130520 1.444 9.615 4.778 0.9251 0.5145 -1.9243 21805TIP3 H230521 1.488 9.519 4.887 -2.0462 1.9521 0.7331 21806TIP3 OH230522 8.844 11.084 13.294 -0.1345 -0.1428 0.0453 21806TIP3 H130523 8.883 11.170 13.308 -0.0833 0.1527 -1.7830 21806TIP3 H230524 8.874 11.032 13.369 2.2257 0.6167 -0.3033 21807TIP3 OH230525 1.021 1.223 2.598 -0.1162 0.1107 0.2279 21807TIP3 H130526 1.102 1.182 2.567 -0.0597 0.0280 0.4908 21807TIP3 H230527 1.019 1.308 2.554 -0.6629 -0.5076 -1.0003 21808TIP3 OH230528 7.229 10.972 10.709 0.0235 0.1074 0.3886 21808TIP3 H130529 7.192 10.931 10.630 1.2075 -0.1117 -0.0714 21808TIP3 H230530 7.280 10.903 10.750 1.3301 0.8498 0.0735 21809TIP3 OH230531 0.109 1.000 5.420 -0.0229 -0.4886 0.3211 21809TIP3 H130532 0.132 1.032 5.332 -0.6721 -1.4680 -0.2305 21809TIP3 H230533 0.192 0.994 5.466 0.1279 2.1176 0.5294 21810TIP3 OH230534 1.187 1.084 0.325 -0.0132 -0.3099 -0.4275 21810TIP3 H130535 1.216 1.157 0.381 1.5837 -1.0455 -0.2209 21810TIP3 H230536 1.095 1.071 0.348 0.6940 -0.9281 2.5000 21811TIP3 OH230537 9.328 11.647 0.367 0.0538 0.3966 -0.2899 21811TIP3 H130538 9.293 11.692 0.444 -2.3667 1.2695 -1.7875 21811TIP3 H230539 9.250 11.614 0.321 1.5177 -4.6997 0.1800 21812TIP3 OH230540 5.121 7.977 10.574 -0.2207 -0.4617 0.5297 21812TIP3 H130541 5.041 8.013 10.613 -0.3821 -1.6246 1.3410 21812TIP3 H230542 5.183 7.973 10.646 -0.8165 -3.5194 1.0457 21813TIP3 OH230543 2.247 12.182 4.571 0.2512 -0.5776 0.3818 21813TIP3 H130544 2.217 0.012 4.569 1.3497 -0.1883 -2.1443 21813TIP3 H230545 2.170 12.131 4.548 -0.2202 -0.2486 1.1972 21814TIP3 OH230546 7.684 11.551 11.793 0.0691 -0.0035 -0.0154 21814TIP3 H130547 7.657 11.583 11.708 -1.1034 0.2751 0.4453 21814TIP3 H230548 7.602 11.533 11.839 0.6723 0.2455 1.1953 21815TIP3 OH230549 2.299 9.705 13.423 0.7007 0.5173 0.1785 21815TIP3 H130550 2.214 9.736 13.391 0.4227 -0.3041 0.0848 21815TIP3 H230551 2.286 9.611 13.436 0.8646 0.7557 2.4865 21816TIP3 OH230552 3.560 2.949 13.545 0.2186 -0.1723 -0.0201 21816TIP3 H130553 3.651 2.976 13.531 0.3060 -0.5359 -0.1565 21816TIP3 H230554 3.509 3.029 13.532 0.6002 0.2570 1.0591 21817TIP3 OH230555 0.799 5.729 12.533 -0.0963 -0.0962 0.2253 21817TIP3 H130556 0.877 5.778 12.508 -1.4093 1.2201 -1.4992 21817TIP3 H230557 0.799 5.653 12.474 0.1905 -0.4478 0.6662 21818TIP3 OH230558 4.111 1.682 10.273 0.8079 -0.0763 -0.0332 21818TIP3 H130559 4.147 1.626 10.204 2.8763 0.7425 0.3108 21818TIP3 H230560 4.119 1.631 10.353 -0.7313 -0.6625 -0.2156 21819TIP3 OH230561 4.190 1.318 10.567 0.0849 0.1089 0.5821 21819TIP3 H130562 4.125 1.281 10.507 0.0074 -1.4416 1.5703 21819TIP3 H230563 4.139 1.349 10.642 0.2199 1.6926 0.0472 21820TIP3 OH230564 1.867 7.321 3.488 0.3629 0.6619 0.3540 21820TIP3 H130565 1.961 7.338 3.482 0.9746 -1.4011 2.6442 21820TIP3 H230566 1.837 7.379 3.558 0.5788 -0.7595 1.6698 21821TIP3 OH230567 11.401 8.915 4.647 -0.5750 -0.3107 -0.0172 21821TIP3 H130568 11.314 8.943 4.674 -0.3563 -0.1218 0.5147 21821TIP3 H230569 11.448 8.900 4.730 0.1390 0.3452 -0.2924 21822TIP3 OH230570 5.991 10.665 12.808 0.2781 0.4146 -0.9396 21822TIP3 H130571 6.000 10.760 12.800 2.6579 0.2097 -1.2474 21822TIP3 H230572 5.997 10.633 12.718 0.7589 -0.1086 -0.7252 21823TIP3 OH230573 5.903 0.186 0.751 -0.0414 -0.2273 -0.4113 21823TIP3 H130574 5.923 0.242 0.676 -0.2085 3.4097 1.9616 21823TIP3 H230575 5.989 0.161 0.785 0.1436 0.7073 -0.1407 21824TIP3 OH230576 4.397 2.751 1.323 0.7401 0.3722 -0.4886 21824TIP3 H130577 4.488 2.774 1.340 0.6473 0.5820 -0.2749 21824TIP3 H230578 4.347 2.799 1.389 0.4195 0.8179 -1.0495 21825TIP3 OH230579 0.374 9.819 12.224 -0.2675 0.1389 0.3036 21825TIP3 H130580 0.341 9.845 12.310 2.0608 2.8209 0.5224 21825TIP3 H230581 0.359 9.895 12.168 0.1795 -0.7715 -1.1154 21826TIP3 OH230582 6.590 8.880 13.834 -0.2196 -0.3440 -0.2729 21826TIP3 H130583 6.645 8.859 13.909 0.9523 0.6124 -0.8388 21826TIP3 H230584 6.506 8.906 13.873 0.6538 1.0621 0.7888 21827TIP3 OH230585 8.912 5.118 0.144 0.2314 -0.1678 0.7299 21827TIP3 H130586 8.956 5.081 0.067 -0.4117 0.3001 0.1297 21827TIP3 H230587 8.980 5.117 0.212 0.5501 -1.4385 0.4361 21828TIP3 OH230588 2.024 11.914 14.160 -0.2776 -0.3821 0.0050 21828TIP3 H130589 2.023 11.981 14.228 -0.9702 -1.1041 0.7275 21828TIP3 H230590 1.968 11.844 14.194 -0.2989 -0.9397 -1.1259 21829TIP3 OH230591 5.837 1.298 5.378 0.0011 0.1212 0.2074 21829TIP3 H130592 5.782 1.301 5.455 -1.5661 0.3809 -0.8787 21829TIP3 H230593 5.828 1.209 5.344 0.9615 -0.0991 0.5000 21830TIP3 OH230594 3.228 7.265 10.131 -0.2262 0.3909 0.0190 21830TIP3 H130595 3.186 7.348 10.153 0.9655 1.4711 -1.5051 21830TIP3 H230596 3.306 7.262 10.187 -1.2603 -0.6955 1.4789 21831TIP3 OH230597 3.431 3.354 12.772 -0.2759 0.6008 0.1753 21831TIP3 H130598 3.367 3.423 12.786 -0.7282 0.7226 -2.1180 21831TIP3 H230599 3.512 3.387 12.810 -1.1442 1.1950 1.5418 21832TIP3 OH230600 1.078 7.500 10.814 -0.5825 -0.4539 0.1290 21832TIP3 H130601 1.088 7.407 10.795 0.5095 -0.7271 1.8487 21832TIP3 H230602 1.008 7.504 10.880 -0.5026 -0.0716 0.1923 21833TIP3 OH230603 6.026 10.279 10.422 -0.0629 0.1450 0.5550 21833TIP3 H130604 5.963 10.207 10.415 0.5483 -0.2960 -0.8048 21833TIP3 H230605 5.972 10.357 10.438 -0.8384 -0.4136 0.7033 21834TIP3 OH230606 8.066 5.330 10.817 0.3076 0.3608 0.0924 21834TIP3 H130607 8.045 5.401 10.877 -0.6422 0.8246 -0.7568 21834TIP3 H230608 8.022 5.353 10.735 0.1837 -1.0645 -0.2845 21835TIP3 OH230609 7.703 0.441 2.927 0.2402 -0.3980 -0.4737 21835TIP3 H130610 7.612 0.416 2.943 0.8769 -1.5397 1.8553 21835TIP3 H230611 7.748 0.358 2.911 1.0488 0.0428 -0.5294 21836TIP3 OH230612 8.356 10.937 4.448 -0.2986 0.1100 -0.2264 21836TIP3 H130613 8.292 11.005 4.468 -1.2283 -1.0755 1.0561 21836TIP3 H230614 8.441 10.980 4.458 -0.8378 0.8066 1.8281 21837TIP3 OH230615 2.121 4.041 9.350 -0.0350 -0.2520 0.9498 21837TIP3 H130616 2.065 3.980 9.301 -1.3092 1.5728 0.0475 21837TIP3 H230617 2.120 4.121 9.299 -0.0688 1.2119 3.1215 21838TIP3 OH230618 3.695 11.524 9.980 -0.3626 -0.4174 0.7523 21838TIP3 H130619 3.788 11.520 10.002 -0.3025 -0.0615 0.5627 21838TIP3 H230620 3.658 11.586 10.043 -0.3714 -0.1465 0.4819 21839TIP3 OH230621 0.439 9.057 10.695 0.1795 -0.1106 -0.1107 21839TIP3 H130622 0.361 9.014 10.661 -0.6409 0.4411 0.9995 21839TIP3 H230623 0.479 9.098 10.619 0.1891 -1.5893 -0.9414 21840TIP3 OH230624 7.529 7.453 10.082 0.5232 0.4610 -0.3315 21840TIP3 H130625 7.570 7.531 10.044 0.0713 1.0153 0.2821 21840TIP3 H230626 7.451 7.487 10.125 0.5568 -0.2806 0.3227 21841TIP3 OH230627 4.301 10.434 2.543 -0.0814 -0.0951 0.4818 21841TIP3 H130628 4.317 10.475 2.458 0.8251 0.6908 1.0016 21841TIP3 H230629 4.354 10.354 2.541 -1.5538 -1.0862 -0.3912 21842TIP3 OH230630 11.239 1.484 1.958 -0.2616 -0.0343 -0.3514 21842TIP3 H130631 11.222 1.481 1.864 1.4414 1.8681 -0.8032 21842TIP3 H230632 11.273 1.397 1.979 -0.8313 -0.5409 -1.4372 21843TIP3 OH230633 1.102 10.701 5.052 -0.1870 -0.3738 -0.0303 21843TIP3 H130634 1.092 10.624 5.109 1.7819 -1.4331 -1.0057 21843TIP3 H230635 1.098 10.666 4.963 -1.0151 0.9457 -0.5478 21844TIP3 OH230636 8.552 10.270 3.731 -0.0121 0.5336 0.0309 21844TIP3 H130637 8.555 10.176 3.712 -2.4268 0.2946 0.4506 21844TIP3 H230638 8.542 10.275 3.827 0.4027 1.2273 0.0445 21845TIP3 OH230639 2.525 6.686 5.310 -0.1946 0.1257 0.4224 21845TIP3 H130640 2.515 6.719 5.221 -0.1332 0.0651 0.3929 21845TIP3 H230641 2.436 6.687 5.347 0.1671 3.1789 1.4591 21846TIP3 OH230642 8.142 3.500 0.844 0.4471 0.1542 -0.2914 21846TIP3 H130643 8.192 3.581 0.832 -0.1271 1.3530 3.7813 21846TIP3 H230644 8.059 3.516 0.798 0.7508 1.4923 -0.4143 21847TIP3 OH230645 10.489 11.915 12.098 -0.2516 0.1423 0.3728 21847TIP3 H130646 10.582 11.925 12.116 -0.0455 0.8103 -0.9906 21847TIP3 H230647 10.458 12.003 12.078 -1.2607 -0.0245 1.0822 21848TIP3 OH230648 0.803 4.862 3.969 0.7472 -0.5493 0.1991 21848TIP3 H130649 0.709 4.880 3.973 0.7987 -0.4964 1.7505 21848TIP3 H230650 0.816 4.785 4.025 1.8287 0.4099 1.3355 21849TIP3 OH230651 8.757 6.135 13.357 0.6182 0.3100 -0.1247 21849TIP3 H130652 8.835 6.090 13.325 0.3795 -0.5774 0.5082 21849TIP3 H230653 8.776 6.228 13.344 0.9584 0.0462 -1.8432 21850TIP3 OH230654 10.191 6.710 10.642 0.2850 0.3235 0.0527 21850TIP3 H130655 10.245 6.747 10.712 0.4654 -1.5270 0.9660 21850TIP3 H230656 10.237 6.732 10.561 1.5559 0.1776 0.7161 21851TIP3 OH230657 9.322 3.010 11.804 -0.2370 -0.4390 0.6566 21851TIP3 H130658 9.307 2.943 11.737 0.8099 0.3374 -0.3922 21851TIP3 H230659 9.383 3.071 11.764 -1.0986 1.1215 1.6192 21852TIP3 OH230660 9.219 3.699 2.153 0.2981 -0.2051 0.4209 21852TIP3 H130661 9.136 3.674 2.193 -0.7810 -0.6047 -1.9257 21852TIP3 H230662 9.264 3.750 2.221 -2.6016 1.5306 1.2071 21853TIP3 OH230663 3.139 10.562 4.619 -0.9773 0.2670 -0.1181 21853TIP3 H130664 3.105 10.492 4.673 0.1555 0.9828 1.6250 21853TIP3 H230665 3.112 10.643 4.663 -1.6434 0.9384 -1.6741 21854TIP3 OH230666 4.195 9.295 9.428 0.2986 -0.1096 -0.0661 21854TIP3 H130667 4.133 9.226 9.403 0.2568 -0.1440 0.1287 21854TIP3 H230668 4.180 9.307 9.521 0.2143 0.2582 -0.1263 21855TIP3 OH230669 9.843 4.781 2.054 0.0189 0.6095 0.1520 21855TIP3 H130670 9.787 4.856 2.035 0.5374 0.5667 -1.9002 21855TIP3 H230671 9.930 4.820 2.067 -0.2592 0.5934 2.2854 21856TIP3 OH230672 6.925 8.138 0.404 0.5253 0.2539 -0.0096 21856TIP3 H130673 6.983 8.076 0.359 1.0120 0.5055 0.2533 21856TIP3 H230674 6.882 8.086 0.471 -0.0850 -0.0902 -0.6596 21857TIP3 OH230675 2.771 9.619 11.634 0.1554 -0.6067 0.4084 21857TIP3 H130676 2.703 9.687 11.640 -1.0216 -1.7504 0.6086 21857TIP3 H230677 2.733 9.554 11.576 0.2340 -2.2080 2.0699 21858TIP3 OH230678 4.431 7.576 3.800 0.3987 -0.2565 -0.1215 21858TIP3 H130679 4.437 7.661 3.756 -1.3766 -0.8749 -1.6797 21858TIP3 H230680 4.421 7.513 3.729 0.9744 -1.7034 1.0450 21859TIP3 OH230681 10.220 11.987 13.338 0.1776 0.8842 0.1030 21859TIP3 H130682 10.288 12.053 13.334 1.3634 -0.3568 -1.4468 21859TIP3 H230683 10.207 11.971 13.432 0.8744 2.2700 0.4487 21860TIP3 OH230684 8.265 2.359 14.159 -0.3935 0.0047 0.2935 21860TIP3 H130685 8.209 2.285 14.134 -0.2505 -0.2752 0.7934 21860TIP3 H230686 8.249 2.371 0.019 -0.8320 0.9720 0.1082 21861TIP3 OH230687 5.081 9.873 11.539 0.3433 -0.3622 0.0496 21861TIP3 H130688 5.043 9.818 11.471 1.3487 -0.1762 -0.6750 21861TIP3 H230689 5.175 9.872 11.522 0.7375 -1.0671 1.9963 21862TIP3 OH230690 4.902 11.940 12.714 0.0407 -0.1726 -0.5990 21862TIP3 H130691 4.886 11.862 12.767 -0.8029 0.3105 -0.1141 21862TIP3 H230692 4.814 11.972 12.693 0.3807 0.7764 -0.5883 21863TIP3 OH230693 11.474 11.473 10.490 0.3924 -0.9540 -0.1532 21863TIP3 H130694 11.391 11.503 10.529 0.1100 -0.1984 -1.2708 21863TIP3 H230695 11.500 11.545 10.432 1.7484 -1.2620 0.0545 21864TIP3 OH230696 0.161 11.719 13.177 -0.8296 0.5463 0.0273 21864TIP3 H130697 0.078 11.691 13.216 -0.8474 1.5747 0.7641 21864TIP3 H230698 0.152 11.696 13.084 -1.5664 -0.1811 0.2619 21865TIP3 OH230699 8.533 1.009 11.314 -0.0550 -0.0069 0.1975 21865TIP3 H130700 8.602 0.958 11.356 -2.3413 -2.2006 1.5362 21865TIP3 H230701 8.510 0.958 11.236 -0.1515 0.7454 -0.2806 21866TIP3 OH230702 7.091 4.184 3.103 0.6541 -0.2698 -0.0135 21866TIP3 H130703 7.068 4.276 3.090 2.9932 0.3147 -0.3351 21866TIP3 H230704 7.021 4.151 3.160 -1.5713 1.0211 -1.8050 21867TIP3 OH230705 3.766 4.260 0.418 -0.4251 -0.2959 -0.4103 21867TIP3 H130706 3.741 4.328 0.356 0.7719 -0.8318 -1.5276 21867TIP3 H230707 3.860 4.247 0.403 -0.4042 -1.4118 0.5512 21868TIP3 OH230708 9.301 1.262 5.285 -0.6330 -0.6999 -0.1264 21868TIP3 H130709 9.301 1.340 5.340 -0.5796 -0.2507 -0.7580 21868TIP3 H230710 9.379 1.213 5.313 -1.5464 -1.3463 1.3949 21869TIP3 OH230711 0.427 9.812 3.083 -0.3329 -0.0532 -0.5128 21869TIP3 H130712 0.486 9.782 3.014 0.9731 0.3961 0.3725 21869TIP3 H230713 0.368 9.738 3.099 0.0378 -0.5386 -1.3672 21870TIP3 OH230714 5.134 10.330 9.381 0.2635 0.2841 -0.3712 21870TIP3 H130715 5.056 10.370 9.418 0.3141 -0.5180 0.6359 21870TIP3 H230716 5.138 10.364 9.291 -0.6908 1.0875 -0.1251 21871TIP3 OH230717 5.178 3.007 10.703 0.0766 0.1100 0.0017 21871TIP3 H130718 5.173 2.943 10.633 -2.4014 0.5478 -0.3224 21871TIP3 H230719 5.184 2.955 10.784 1.5704 -0.4127 -0.4144 21872TIP3 OH230720 11.098 11.196 12.084 0.1301 -0.2947 -0.3503 21872TIP3 H130721 11.044 11.258 12.035 -0.2429 1.1879 1.7536 21872TIP3 H230722 11.182 11.240 12.094 0.6646 -1.1871 -0.8480 21873TIP3 OH230723 1.874 11.843 2.362 0.4408 0.4333 -1.1050 21873TIP3 H130724 1.804 11.883 2.415 -2.7187 -2.4152 -2.7467 21873TIP3 H230725 1.913 11.778 2.421 1.6384 1.8406 -0.2709 21874TIP3 OH230726 9.068 10.088 2.224 0.2716 0.2919 -0.4688 21874TIP3 H130727 9.074 9.993 2.233 -0.5948 0.2221 -0.5441 21874TIP3 H230728 9.062 10.121 2.313 0.3573 0.2668 -0.4532 21875TIP3 OH230729 2.482 2.461 9.111 0.4832 0.4924 0.1006 21875TIP3 H130730 2.503 2.370 9.130 -0.2187 0.3529 0.2566 21875TIP3 H230731 2.507 2.474 9.019 0.0604 -0.0237 -0.0904 21876TIP3 OH230732 0.445 1.853 11.920 -1.0404 -0.0874 0.2995 21876TIP3 H130733 0.403 1.923 11.968 0.4694 1.1148 -0.0621 21876TIP3 H230734 0.396 1.846 11.838 -0.8736 0.9218 0.1108 21877TIP3 OH230735 8.692 9.787 11.408 0.0271 0.2064 0.5692 21877TIP3 H130736 8.762 9.848 11.381 0.9290 0.1578 2.6154 21877TIP3 H230737 8.734 9.701 11.407 -0.0618 0.1447 1.5930 21878TIP3 OH230738 10.960 11.965 13.510 -0.3335 0.0735 -0.0353 21878TIP3 H130739 10.997 11.968 13.422 -0.4438 -1.2237 -0.1447 21878TIP3 H230740 11.035 11.949 13.567 -0.1538 1.6677 0.2015 21879TIP3 OH230741 8.109 5.317 14.099 0.5087 0.6323 -0.5510 21879TIP3 H130742 8.045 5.262 14.054 -0.1632 0.3144 0.7389 21879TIP3 H230743 8.158 5.257 14.155 0.9104 1.0966 -0.3971 21880TIP3 OH230744 0.584 6.727 14.137 0.4878 0.3290 -0.1570 21880TIP3 H130745 0.585 6.679 14.054 0.9860 1.6886 -0.9671 21880TIP3 H230746 0.665 6.703 14.180 -0.4552 -1.5589 0.6740 21881TIP3 OH230747 6.728 1.314 4.605 0.7175 -1.0463 -0.1861 21881TIP3 H130748 6.797 1.367 4.566 0.6918 -0.8627 0.0195 21881TIP3 H230749 6.679 1.279 4.530 -1.4129 1.9549 -0.3974 21882TIP3 OH230750 8.902 1.029 11.659 -0.1477 0.5521 -0.0469 21882TIP3 H130751 8.904 0.936 11.679 -1.5742 0.5561 0.1614 21882TIP3 H230752 8.905 1.072 11.745 2.2230 0.7853 -0.1634 21883TIP3 OH230753 6.756 3.503 13.945 -0.5625 0.2445 -0.2776 21883TIP3 H130754 6.812 3.515 13.869 0.6588 1.1068 0.7334 21883TIP3 H230755 6.790 3.563 14.011 -2.3372 0.3994 0.5631 21884TIP3 OH230756 4.456 0.489 10.265 -0.3140 0.2842 0.5165 21884TIP3 H130757 4.388 0.556 10.275 -0.2426 0.0363 3.1470 21884TIP3 H230758 4.537 0.539 10.252 -0.6632 0.6140 -0.5252 21885TIP3 OH230759 8.133 0.629 3.200 0.5688 0.0244 0.9525 21885TIP3 H130760 8.166 0.540 3.211 -0.7649 -0.3222 2.3806 21885TIP3 H230761 8.070 0.641 3.271 0.4939 2.0075 0.6086 21886TIP3 OH230762 7.945 2.748 9.807 0.2140 0.5678 -0.0380 21886TIP3 H130763 8.026 2.791 9.835 -0.6812 0.8405 2.4067 21886TIP3 H230764 7.915 2.799 9.732 1.9136 0.8956 -0.5278 21887TIP3 OH230765 8.454 1.454 1.992 0.1209 0.2372 -0.0210 21887TIP3 H130766 8.515 1.504 1.939 0.1109 0.3885 0.1076 21887TIP3 H230767 8.409 1.397 1.930 1.7552 -1.2886 0.1343 21888TIP3 OH230768 9.976 3.293 9.597 -0.2303 -0.5487 0.1632 21888TIP3 H130769 9.917 3.237 9.546 -1.8381 0.4592 0.8416 21888TIP3 H230770 9.921 3.367 9.623 1.1129 -0.0196 1.5948 21889TIP3 OH230771 9.318 2.270 10.413 0.1085 -0.3260 -0.5867 21889TIP3 H130772 9.339 2.179 10.433 -1.3604 -0.6624 -0.4348 21889TIP3 H230773 9.341 2.280 10.321 1.1238 -0.5693 -0.3768 21890TIP3 OH230774 7.834 11.085 9.763 0.0673 -0.1133 -0.2077 21890TIP3 H130775 7.799 11.131 9.687 -0.3908 0.2853 0.2482 21890TIP3 H230776 7.918 11.050 9.732 1.9259 3.4665 0.2309 21891TIP3 OH230777 3.704 11.434 0.567 0.2705 -0.4131 0.0651 21891TIP3 H130778 3.643 11.460 0.636 -0.5070 -0.2310 -0.6679 21891TIP3 H230779 3.648 11.418 0.490 1.1032 -0.6747 -0.5044 21892TIP3 OH230780 10.748 4.751 10.484 -0.4493 0.4006 -0.0079 21892TIP3 H130781 10.812 4.789 10.544 -0.3844 -1.1713 0.9496 21892TIP3 H230782 10.663 4.785 10.514 -0.3532 0.1453 0.5429 21893TIP3 OH230783 1.770 10.127 5.257 -0.4235 0.3919 0.4867 21893TIP3 H130784 1.832 10.164 5.319 1.1426 1.2863 -1.4891 21893TIP3 H230785 1.751 10.199 5.196 -2.0705 -0.3739 0.0284 21894TIP3 OH230786 1.509 12.055 13.949 0.1448 -0.2391 -0.1561 21894TIP3 H130787 1.548 12.142 13.948 -0.1000 -0.1295 -0.4981 21894TIP3 H230788 1.583 11.995 13.954 0.2775 0.0078 1.4446 21895TIP3 OH230789 11.108 3.763 12.387 0.5444 -0.1536 0.0404 21895TIP3 H130790 11.125 3.747 12.294 0.9173 0.0910 0.0608 21895TIP3 H230791 11.017 3.739 12.399 -0.0468 1.5488 -0.7811 21896TIP3 OH230792 7.360 0.520 11.547 -0.0189 0.3367 -0.0970 21896TIP3 H130793 7.339 0.427 11.554 -2.0921 0.5892 -2.0944 21896TIP3 H230794 7.365 0.550 11.638 -0.6534 -1.4294 0.5631 21897TIP3 OH230795 3.087 11.276 10.941 -0.1067 -0.0488 -0.2198 21897TIP3 H130796 3.016 11.314 10.992 -0.2341 -0.8477 0.2117 21897TIP3 H230797 3.045 11.208 10.889 0.4392 -0.9978 0.5484 21898TIP3 OH230798 1.560 4.865 3.641 -0.3308 -0.0834 -0.3214 21898TIP3 H130799 1.621 4.912 3.583 -1.5727 1.4042 -0.4797 21898TIP3 H230800 1.547 4.780 3.598 -1.0848 0.9114 -2.1860 21899TIP3 OH230801 10.938 7.989 12.255 -0.2514 -0.0595 0.1611 21899TIP3 H130802 10.855 8.035 12.267 0.3592 0.7359 1.5907 21899TIP3 H230803 10.944 7.932 12.332 0.7028 0.1747 0.2620 21900TIP3 OH230804 5.422 0.756 2.428 0.0262 0.4085 -0.2824 21900TIP3 H130805 5.361 0.744 2.355 -0.9649 -1.8899 0.8189 21900TIP3 H230806 5.369 0.796 2.497 -0.2874 -1.4339 0.6158 21901TIP3 OH230807 7.847 3.915 1.221 0.9340 0.2377 0.4705 21901TIP3 H130808 7.791 3.970 1.276 -0.6884 -2.1450 1.3781 21901TIP3 H230809 7.831 3.945 1.132 -1.7940 -0.2699 0.7021 21902TIP3 OH230810 10.731 8.135 12.368 0.1133 0.5744 -0.2402 21902TIP3 H130811 10.706 8.217 12.327 -0.4570 -0.3452 -1.8260 21902TIP3 H230812 10.792 8.160 12.437 -1.1633 2.4374 0.2761 21903TIP3 OH230813 3.716 12.227 2.460 0.1832 -0.0782 -0.4406 21903TIP3 H130814 3.728 12.154 2.400 1.0566 0.9983 -1.6157 21903TIP3 H230815 3.683 12.186 2.540 1.2629 -1.8322 -0.8310 21904TIP3 OH230816 3.976 11.641 3.442 -0.0566 -0.6412 -0.0272 21904TIP3 H130817 4.065 11.624 3.473 0.9201 0.1498 -2.1591 21904TIP3 H230818 3.987 11.711 3.377 -2.2645 -0.4531 -0.2711 21905TIP3 OH230819 0.722 9.518 13.746 -0.0913 0.2463 0.0105 21905TIP3 H130820 0.739 9.427 13.723 -0.6659 -0.0985 0.8698 21905TIP3 H230821 0.695 9.559 13.664 -1.7664 -0.8586 -0.0425 21906TIP3 OH230822 9.817 9.890 1.544 -0.7687 0.5765 0.7197 21906TIP3 H130823 9.892 9.884 1.603 -0.0374 -0.1545 -0.2376 21906TIP3 H230824 9.827 9.814 1.486 -0.9431 1.7676 -0.9234 21907TIP3 OH230825 0.843 2.898 9.721 -0.3932 0.5007 -0.4457 21907TIP3 H130826 0.849 2.818 9.669 -0.0267 -0.4808 1.0291 21907TIP3 H230827 0.930 2.909 9.760 -0.8520 0.7440 0.5641 21908TIP3 OH230828 3.640 2.196 4.400 0.4099 0.7278 -0.3340 21908TIP3 H130829 3.668 2.288 4.400 1.2583 0.4733 -1.2691 21908TIP3 H230830 3.656 2.166 4.311 -1.8331 0.2535 -0.6388 21909TIP3 OH230831 8.260 9.252 14.213 0.3461 -0.4559 -0.0629 21909TIP3 H130832 8.281 9.318 14.147 -0.8091 -0.6986 -0.7016 21909TIP3 H230833 8.239 9.173 14.163 1.9970 -1.4301 0.6990 21910TIP3 OH230834 1.001 5.288 3.021 0.1964 0.1642 -1.0431 21910TIP3 H130835 0.979 5.345 2.947 -2.5908 -0.8796 -1.1618 21910TIP3 H230836 0.993 5.345 3.098 -2.0665 0.1826 -1.2018 21911TIP3 OH230837 9.458 10.830 9.401 0.0294 -0.6203 0.1500 21911TIP3 H130838 9.529 10.768 9.383 2.4764 2.1282 -0.2836 21911TIP3 H230839 9.458 10.888 9.325 -0.9042 1.0506 1.3778 21912TIP3 OH230840 4.961 11.190 2.743 -0.5741 0.0504 -0.5421 21912TIP3 H130841 4.935 11.150 2.826 -0.3919 -0.3219 -0.6608 21912TIP3 H230842 5.010 11.121 2.698 -1.0292 0.1138 -1.1414 21913TIP3 OH230843 3.349 1.154 10.430 -0.3203 0.1535 -0.0179 21913TIP3 H130844 3.420 1.195 10.382 -1.2063 0.7654 -0.8358 21913TIP3 H230845 3.315 1.224 10.487 -0.3331 -0.1117 0.3059 21914TIP3 OH230846 2.029 7.959 11.164 0.4708 0.2367 -0.3367 21914TIP3 H130847 2.071 7.908 11.094 -0.0925 -0.6400 -0.0489 21914TIP3 H230848 2.012 7.895 11.233 1.4644 1.1786 0.8220 21915TIP3 OH230849 9.383 11.405 8.575 0.3242 -0.0931 0.2954 21915TIP3 H130850 9.376 11.500 8.560 1.2984 0.0883 0.8749 21915TIP3 H230851 9.360 11.394 8.668 2.6607 -0.0624 0.9454 21916TIP3 OH230852 0.166 1.254 2.505 0.2914 -0.4603 0.6280 21916TIP3 H130853 0.086 1.212 2.537 0.0746 -2.1029 -1.7684 21916TIP3 H230854 0.136 1.308 2.432 0.9317 2.0836 2.1216 21917TIP3 OH230855 7.708 0.949 2.645 0.3967 0.6073 0.0867 21917TIP3 H130856 7.778 0.896 2.607 -0.3554 0.3799 -1.0134 21917TIP3 H230857 7.692 0.909 2.731 1.4920 0.5721 0.3012 21918TIP3 OH230858 5.586 7.621 3.268 -0.3592 -0.1936 -0.0289 21918TIP3 H130859 5.576 7.558 3.196 -0.6952 -0.6561 0.4179 21918TIP3 H230860 5.548 7.702 3.234 -1.8788 -0.7977 0.1371 21919TIP3 OH230861 9.733 4.673 13.052 -0.1163 0.1318 -0.1874 21919TIP3 H130862 9.681 4.752 13.064 0.1379 0.2132 0.4290 21919TIP3 H230863 9.799 4.697 12.987 -0.1520 0.3691 -0.1364 21920TIP3 OH230864 10.240 0.478 10.486 0.0938 -0.3730 0.5572 21920TIP3 H130865 10.167 0.483 10.424 0.8257 -0.6908 -0.3515 21920TIP3 H230866 10.212 0.532 10.560 -0.7367 0.1333 -0.1035 21921TIP3 OH230867 3.672 3.546 2.000 0.8764 -0.2947 -0.2160 21921TIP3 H130868 3.619 3.480 2.045 1.1317 -0.9745 -0.8902 21921TIP3 H230869 3.698 3.504 1.918 2.6454 -0.0694 0.1800 21922TIP3 OH230870 11.681 6.945 4.160 0.2431 0.2886 -0.0286 21922TIP3 H130871 11.673 7.028 4.207 -1.6634 -0.1769 0.5311 21922TIP3 H230872 11.754 6.901 4.202 2.4776 2.3515 -1.4664 21923TIP3 OH230873 0.706 9.949 11.139 -0.5176 -1.0399 -0.0758 21923TIP3 H130874 0.786 9.917 11.099 -0.5921 0.2860 -1.3674 21923TIP3 H230875 0.689 9.888 11.210 1.2928 -1.7052 -0.1571 21924TIP3 OH230876 0.587 2.695 13.356 0.7340 0.1624 0.2389 21924TIP3 H130877 0.647 2.677 13.284 -1.0737 1.5564 -1.7515 21924TIP3 H230878 0.551 2.781 13.336 -2.3126 -0.8109 1.0025 21925TIP3 OH230879 9.220 5.130 13.195 0.4455 0.7711 -0.0693 21925TIP3 H130880 9.279 5.066 13.235 -0.0965 0.3233 0.0270 21925TIP3 H230881 9.163 5.079 13.138 0.8162 1.3359 -0.9617 21926TIP3 OH230882 7.365 12.150 0.251 0.0691 0.2844 0.1813 21926TIP3 H130883 7.350 12.089 0.179 0.6852 1.0503 -0.6154 21926TIP3 H230884 7.460 12.146 0.265 -0.0194 0.3127 0.7941 21927TIP3 OH230885 9.277 11.455 2.154 0.2800 0.3685 -0.0345 21927TIP3 H130886 9.284 11.366 2.187 -0.3041 0.7122 1.0790 21927TIP3 H230887 9.341 11.505 2.205 2.7408 0.1188 -2.6331 21928TIP3 OH230888 2.231 5.772 1.548 -0.2355 0.7559 0.6459 21928TIP3 H130889 2.158 5.821 1.509 -0.3309 0.3682 0.3330 21928TIP3 H230890 2.299 5.773 1.481 0.4827 2.0711 1.3527 21929TIP3 OH230891 11.762 2.036 2.610 -0.1068 0.2029 -0.2766 21929TIP3 H130892 11.849 2.073 2.624 -0.0918 -0.1882 0.7115 21929TIP3 H230893 11.727 2.022 2.698 -1.5071 1.1320 -0.6543 21930TIP3 OH230894 5.909 9.683 9.540 -0.6307 -0.1230 -0.0166 21930TIP3 H130895 5.842 9.720 9.483 0.9234 4.1253 0.5636 21930TIP3 H230896 5.992 9.717 9.506 0.5832 0.3447 3.0940 21931TIP3 OH230897 6.323 0.863 0.490 0.7380 0.2554 -0.2085 21931TIP3 H130898 6.406 0.849 0.445 -0.4955 1.3701 -3.0072 21931TIP3 H230899 6.269 0.788 0.465 0.2602 0.5078 0.0521 21932TIP3 OH230900 10.715 9.421 0.525 0.5779 0.2886 0.8478 21932TIP3 H130901 10.701 9.503 0.571 0.3977 0.2361 0.8877 21932TIP3 H230902 10.709 9.444 0.432 -0.1605 0.2013 0.8681 21933TIP3 OH230903 11.581 6.749 2.011 -0.3153 0.0169 0.6091 21933TIP3 H130904 11.599 6.742 2.105 0.8899 -1.5433 0.3219 21933TIP3 H230905 11.642 6.815 1.980 -0.5218 0.3361 0.8818 21934TIP3 OH230906 8.362 3.076 4.922 -0.1313 -0.0649 -0.4957 21934TIP3 H130907 8.379 3.002 4.980 1.1929 -1.2040 -2.2308 21934TIP3 H230908 8.344 3.150 4.981 -0.4150 -1.5049 1.2946 21935TIP3 OH230909 4.507 5.015 0.442 0.3730 -0.0273 -0.0910 21935TIP3 H130910 4.467 4.972 0.367 -0.4615 -0.3850 0.5388 21935TIP3 H230911 4.563 5.083 0.404 -1.5237 1.1107 -1.0299 21936TIP3 OH230912 9.651 1.825 11.665 0.2201 -0.3104 0.1562 21936TIP3 H130913 9.558 1.842 11.676 0.5699 2.4642 -0.4134 21936TIP3 H230914 9.660 1.803 11.572 0.3630 1.6149 -0.3124 21937TIP3 OH230915 12.188 9.271 1.499 -0.0574 -0.2900 -0.4878 21937TIP3 H130916 12.195 9.289 1.593 0.4786 0.0321 -0.5871 21937TIP3 H230917 12.120 9.332 1.469 0.0308 -0.1344 -0.3738 21938TIP3 OH230918 3.966 2.922 4.709 -0.1787 0.6346 0.0516 21938TIP3 H130919 4.059 2.936 4.689 -0.2023 1.5135 0.4872 21938TIP3 H230920 3.949 2.980 4.783 -1.1058 0.5632 -0.0940 21939TIP3 OH230921 6.101 11.234 5.791 -0.0470 0.2014 -0.8321 21939TIP3 H130922 6.122 11.193 5.707 -0.2438 -1.7188 0.0016 21939TIP3 H230923 6.007 11.251 5.787 0.0992 0.9649 -1.3200 21940TIP3 OH230924 3.853 10.296 10.775 -0.2839 -0.0911 0.5573 21940TIP3 H130925 3.840 10.332 10.688 0.7153 -0.8495 0.0710 21940TIP3 H230926 3.772 10.316 10.822 -0.8896 0.2008 -0.5776 21941TIP3 OH230927 4.656 8.578 0.641 -0.2999 -0.2489 0.2536 21941TIP3 H130928 4.725 8.582 0.707 1.2354 0.9812 -1.3258 21941TIP3 H230929 4.628 8.669 0.630 -0.8457 -0.4978 -0.4715 21942TIP3 OH230930 6.314 7.368 9.569 -0.5587 -0.0180 0.1046 21942TIP3 H130931 6.282 7.369 9.479 0.1117 -0.6484 -0.1497 21942TIP3 H230932 6.290 7.454 9.604 0.9145 1.0130 -1.2941 21943TIP3 OH230933 7.610 0.382 4.488 -0.0790 -0.3598 0.6108 21943TIP3 H130934 7.536 0.372 4.548 -0.6089 -0.1864 -0.0001 21943TIP3 H230935 7.686 0.350 4.537 -0.6039 -0.7981 1.1471 21944TIP3 OH230936 0.695 6.871 13.378 -0.1652 -0.1902 -0.0829 21944TIP3 H130937 0.619 6.871 13.320 0.4188 1.6569 -0.9345 21944TIP3 H230938 0.744 6.793 13.353 -1.5064 -1.1595 0.1621 21945TIP3 OH230939 5.007 5.335 12.889 -0.5778 0.0923 -0.0967 21945TIP3 H130940 5.057 5.383 12.955 -0.6211 -0.6868 0.5167 21945TIP3 H230941 5.066 5.328 12.814 -0.1633 0.1370 0.2226 21946TIP3 OH230942 4.004 9.949 3.800 0.1799 -0.5222 0.4160 21946TIP3 H130943 3.925 9.895 3.798 -0.2552 0.1238 -0.7660 21946TIP3 H230944 3.974 10.035 3.829 0.6201 -0.5157 0.8698 21947TIP3 OH230945 11.874 2.564 11.149 -0.2832 0.0034 0.0817 21947TIP3 H130946 11.964 2.591 11.168 -0.6096 0.3017 1.3188 21947TIP3 H230947 11.865 2.575 11.055 1.3076 -1.0737 -0.2347 21948TIP3 OH230948 7.406 2.264 12.410 -0.4047 0.9243 -0.3845 21948TIP3 H130949 7.348 2.336 12.434 0.4984 0.9243 2.0276 21948TIP3 H230950 7.494 2.303 12.408 -0.1547 0.3512 -1.3537 21949TIP3 OH230951 8.224 9.143 0.715 -0.7159 0.1802 -0.2186 21949TIP3 H130952 8.173 9.119 0.792 0.3119 1.3755 0.8869 21949TIP3 H230953 8.172 9.211 0.672 -2.1741 -1.7573 -1.6685 21950TIP3 OH230954 8.740 3.656 13.684 0.6122 -0.0974 0.5448 21950TIP3 H130955 8.658 3.642 13.731 0.6734 1.1973 1.0988 21950TIP3 H230956 8.746 3.751 13.676 -0.4701 -0.1817 -4.0444 21951TIP3 OH230957 2.333 10.664 12.042 0.0190 0.6096 -0.6505 21951TIP3 H130958 2.280 10.736 12.077 1.7606 0.9486 1.5596 21951TIP3 H230959 2.408 10.708 12.001 0.1792 0.0763 -0.9289 21952TIP3 OH230960 6.225 3.444 10.086 0.4034 0.0505 0.0348 21952TIP3 H130961 6.222 3.354 10.118 0.4462 -0.6841 -1.9062 21952TIP3 H230962 6.237 3.497 10.165 0.4955 -1.6403 1.2078 21953TIP3 OH230963 1.858 11.027 14.039 -0.1328 -0.1924 -0.0752 21953TIP3 H130964 1.925 11.076 14.087 -0.5023 -0.9866 1.3252 21953TIP3 H230965 1.897 11.010 13.954 0.6786 1.0121 0.0236 21954TIP3 OH230966 0.514 3.626 1.061 0.7421 0.0512 0.0728 21954TIP3 H130967 0.563 3.584 1.132 2.8213 2.2662 0.0798 21954TIP3 H230968 0.464 3.696 1.104 -0.7199 -0.7516 -0.2484 21955TIP3 OH230969 2.925 10.304 1.861 -0.0533 -0.6757 0.0260 21955TIP3 H130970 2.869 10.263 1.795 0.0876 -0.9332 0.0637 21955TIP3 H230971 2.933 10.238 1.929 -0.4217 -0.3105 0.4346 21956TIP3 OH230972 6.334 9.864 0.654 -0.1158 -0.1288 0.4653 21956TIP3 H130973 6.334 9.947 0.701 -0.7744 1.4882 -2.1576 21956TIP3 H230974 6.359 9.887 0.564 -0.8693 -2.6972 -0.5088 21957TIP3 OH230975 9.056 4.647 1.775 0.0199 -0.3102 -0.7202 21957TIP3 H130976 9.103 4.568 1.748 0.1956 -0.4965 0.1236 21957TIP3 H230977 8.968 4.616 1.797 -0.3958 -0.0231 -1.9028 21958TIP3 OH230978 3.975 4.388 0.633 -0.1973 0.2622 0.3001 21958TIP3 H130979 3.988 4.445 0.557 -2.1638 3.4778 2.1289 21958TIP3 H230980 4.057 4.396 0.683 -0.1182 0.8164 0.0914 21959TIP3 OH230981 6.838 5.918 12.700 0.4738 -0.1702 -0.2078 21959TIP3 H130982 6.815 5.958 12.617 0.5235 1.2320 0.4337 21959TIP3 H230983 6.909 5.971 12.734 0.2373 -0.5239 0.8860 21960TIP3 OH230984 4.410 12.112 3.563 -0.0828 0.2665 -0.7065 21960TIP3 H130985 4.353 12.137 3.635 0.6135 -1.9245 0.6883 21960TIP3 H230986 4.448 12.195 3.532 0.2268 1.2248 1.9979 21961TIP3 OH230987 8.625 11.988 12.865 -0.2434 0.4289 0.2714 21961TIP3 H130988 8.548 12.002 12.920 0.3568 2.2474 0.7010 21961TIP3 H230989 8.589 11.963 12.780 -1.2283 -0.6182 0.9568 21962TIP3 OH230990 5.787 2.601 1.110 0.2995 0.4469 1.0164 21962TIP3 H130991 5.751 2.611 1.198 -0.0621 -0.1930 0.9454 21962TIP3 H230992 5.727 2.651 1.054 0.6082 0.9724 1.1408 21963TIP3 OH230993 3.969 6.440 10.684 -0.2605 0.2597 -0.1745 21963TIP3 H130994 3.971 6.503 10.757 -3.4355 -0.4778 0.7052 21963TIP3 H230995 4.011 6.361 10.719 -1.1479 0.1388 0.6684 21964TIP3 OH230996 12.249 1.589 10.202 0.2048 0.0091 0.2740 21964TIP3 H130997 0.030 1.548 10.127 0.7445 1.8206 -0.4585 21964TIP3 H230998 0.045 1.662 10.226 -2.2825 2.4606 -0.6461 21965TIP3 OH230999 7.857 1.133 2.892 0.0365 -0.4543 0.3446 21965TIP3 H131000 7.860 1.037 2.896 1.9679 -0.4397 0.3469 21965TIP3 H231001 7.913 1.162 2.964 0.1471 0.6531 -0.1579 21966TIP3 OH231002 8.400 8.925 1.978 0.6800 -0.5078 0.3713 21966TIP3 H131003 8.309 8.932 2.005 1.0137 -1.5117 1.8724 21966TIP3 H231004 8.410 8.990 1.909 -0.9145 0.3177 0.8813 21967TIP3 OH231005 4.584 4.438 11.091 0.3650 0.3333 0.2374 21967TIP3 H131006 4.639 4.428 11.013 0.3374 -0.4775 0.3077 21967TIP3 H231007 4.601 4.358 11.142 -1.6695 -0.4598 -0.2443 21968TIP3 OH231008 11.843 2.254 4.574 -0.4552 0.0908 -0.5310 21968TIP3 H131009 11.842 2.344 4.609 0.2328 0.3806 -1.2414 21968TIP3 H231010 11.866 2.200 4.650 0.2415 0.6345 -0.3390 21969TIP3 OH231011 11.483 5.022 11.637 0.4326 0.4136 -0.0452 21969TIP3 H131012 11.402 4.992 11.677 0.8402 -1.3944 -0.4755 21969TIP3 H231013 11.518 5.088 11.698 -0.6001 0.1243 0.8785 21970TIP3 OH231014 4.663 2.719 10.501 -0.3380 0.1331 -0.5390 21970TIP3 H131015 4.648 2.803 10.544 0.1577 -0.6149 1.1737 21970TIP3 H231016 4.729 2.738 10.434 0.4542 0.9554 0.4359 21971TIP3 OH231017 7.240 4.665 13.115 0.1768 -0.2153 0.5055 21971TIP3 H131018 7.232 4.649 13.209 -0.1131 -2.2452 0.1804 21971TIP3 H231019 7.318 4.616 13.089 -0.0470 -0.1028 -0.3949 21972TIP3 OH231020 1.893 5.752 10.514 0.5653 -0.4035 -0.8117 21972TIP3 H131021 1.906 5.846 10.500 -3.0383 0.0471 -2.1078 21972TIP3 H231022 1.861 5.745 10.604 -0.2417 -0.2036 -1.0722 21973TIP3 OH231023 8.051 3.819 10.476 -0.0927 0.2422 -0.3927 21973TIP3 H131024 8.057 3.883 10.406 -2.0115 2.8451 1.6374 21973TIP3 H231025 7.968 3.773 10.460 1.6992 -2.6708 -2.3821 21974TIP3 OH231026 3.995 1.468 8.598 -0.4109 -0.4140 -0.2604 21974TIP3 H131027 4.053 1.408 8.646 0.6109 1.8233 1.4890 21974TIP3 H231028 3.922 1.483 8.658 -0.4509 0.3755 -0.4932 21975TIP3 OH231029 5.072 2.001 0.809 -1.0308 0.4067 -0.1719 21975TIP3 H131030 5.098 2.045 0.890 0.1881 -0.2568 -0.1787 21975TIP3 H231031 4.984 1.968 0.826 -0.7916 0.2969 0.8693 21976TIP3 OH231032 5.104 9.717 13.804 -0.6893 -0.1079 -0.0307 21976TIP3 H131033 5.102 9.710 13.708 -2.9262 -0.7375 -0.0075 21976TIP3 H231034 5.196 9.723 13.826 -0.1464 0.6850 -2.2712 21977TIP3 OH231035 4.775 1.853 1.906 -0.1093 0.3144 -0.2895 21977TIP3 H131036 4.726 1.903 1.971 -1.3730 -0.5781 -0.5241 21977TIP3 H231037 4.754 1.896 1.823 1.8491 1.7316 -0.1386 21978TIP3 OH231038 9.536 5.301 13.225 0.3616 0.6118 -0.1443 21978TIP3 H131039 9.488 5.360 13.166 1.3486 0.5296 -1.0685 21978TIP3 H231040 9.540 5.348 13.308 3.4459 3.1983 -1.5289 21979TIP3 OH231041 8.712 5.708 10.165 0.5770 0.1094 0.2812 21979TIP3 H131042 8.648 5.779 10.174 0.6868 0.2057 0.2917 21979TIP3 H231043 8.722 5.674 10.254 0.4113 -0.0174 0.2520 21980TIP3 OH231044 0.147 9.067 13.798 0.3423 -0.6476 0.5755 21980TIP3 H131045 0.124 8.975 13.781 0.4436 -0.6349 0.3665 21980TIP3 H231046 0.078 9.098 13.856 -0.0249 -0.6870 0.1676 21981TIP3 OH231047 8.481 11.020 3.102 -0.7293 -0.1094 0.1164 21981TIP3 H131048 8.434 11.074 3.164 2.4218 -1.3681 4.0325 21981TIP3 H231049 8.517 11.081 3.038 -0.4345 1.9878 2.1659 21982TIP3 OH231050 2.304 1.073 3.073 -0.0831 -0.5096 -0.5673 21982TIP3 H131051 2.325 1.112 2.988 2.8828 -1.0566 -0.1973 21982TIP3 H231052 2.217 1.105 3.093 -0.4447 0.5023 -3.3180 21983TIP3 OH231053 9.330 10.055 5.044 0.3738 -0.1804 -0.2189 21983TIP3 H131054 9.396 10.008 5.095 -1.0073 -0.8120 1.0719 21983TIP3 H231055 9.274 10.095 5.110 1.1350 2.8629 -1.2688 21984TIP3 OH231056 0.094 12.028 14.155 0.1788 0.0496 -0.5839 21984TIP3 H131057 0.063 11.941 14.182 -1.1060 0.2204 -1.4040 21984TIP3 H231058 0.167 12.011 14.097 0.7270 -0.4364 0.2341 21985TIP3 OH231059 3.166 9.818 4.454 0.4028 0.0289 0.8896 21985TIP3 H131060 3.074 9.813 4.481 0.9857 -0.5306 2.9383 21985TIP3 H231061 3.201 9.891 4.504 0.9586 0.6831 -0.3988 21986TIP3 OH231062 1.872 1.331 2.719 0.6811 -0.2679 1.0930 21986TIP3 H131063 1.868 1.252 2.774 -2.6827 -0.8877 0.1725 21986TIP3 H231064 1.785 1.370 2.726 0.8792 0.9497 -1.8884 21987TIP3 OH231065 6.353 0.938 12.259 0.0164 0.3786 -0.0887 21987TIP3 H131066 6.284 0.875 12.238 1.1867 -0.9079 -0.1978 21987TIP3 H231067 6.362 0.933 12.354 -0.1060 0.6186 -0.0636 21988TIP3 OH231068 11.644 4.701 12.343 0.4784 -0.3775 -0.5561 21988TIP3 H131069 11.714 4.639 12.323 0.5476 -0.9010 1.1594 21988TIP3 H231070 11.686 4.787 12.338 1.0395 -0.6387 -0.3232 21989TIP3 OH231071 10.505 9.467 2.148 0.1814 -0.2582 0.2587 21989TIP3 H131072 10.475 9.557 2.136 -1.1582 -0.7018 0.1196 21989TIP3 H231073 10.476 9.443 2.236 1.2305 -0.3141 0.6122 21990TIP3 OH231074 0.499 0.037 12.321 0.3166 0.2070 0.0867 21990TIP3 H131075 0.537 0.097 12.257 -0.1459 -0.7394 -1.1285 21990TIP3 H231076 0.408 0.066 12.330 0.3443 0.2549 0.2148 21991TIP3 OH231077 3.417 10.736 10.641 -0.1416 0.1501 -0.5099 21991TIP3 H131078 3.458 10.658 10.676 -1.8385 -0.4090 0.3565 21991TIP3 H231079 3.345 10.703 10.587 -1.5796 1.0805 0.7452 21992TIP3 OH231080 4.095 8.728 11.842 0.2927 0.3113 0.3160 21992TIP3 H131081 4.157 8.793 11.874 -0.3519 0.4594 1.2904 21992TIP3 H231082 4.086 8.665 11.914 -2.3570 1.4712 1.1456 21993TIP3 OH231083 11.200 4.594 1.308 0.4281 0.1281 0.1071 21993TIP3 H131084 11.138 4.525 1.288 0.9348 -1.2389 2.8151 21993TIP3 H231085 11.170 4.631 1.391 1.7760 1.2123 0.1677 21994TIP3 OH231086 7.788 7.569 11.010 -0.0984 0.1668 -0.0431 21994TIP3 H131087 7.785 7.638 10.944 -1.1747 1.5930 1.4111 21994TIP3 H231088 7.792 7.488 10.960 1.2755 1.2447 -1.8275 21995TIP3 OH231089 10.274 3.148 13.086 -0.0922 0.0951 -0.6081 21995TIP3 H131090 10.203 3.211 13.098 0.7759 0.8607 0.7924 21995TIP3 H231091 10.340 3.195 13.034 0.0611 -0.0475 -0.5461 21996TIP3 OH231092 10.950 1.108 2.371 0.2064 -0.0102 0.2636 21996TIP3 H131093 11.010 1.084 2.300 0.5995 0.1322 0.5410 21996TIP3 H231094 10.865 1.072 2.344 0.0121 1.2866 -0.9630 21997TIP3 OH231095 8.341 3.693 12.241 0.1537 0.3563 -0.3980 21997TIP3 H131096 8.375 3.631 12.305 -1.8035 1.1338 1.5206 21997TIP3 H231097 8.417 3.719 12.189 1.5069 -1.5588 0.5118 21998TIP3 OH231098 10.108 7.173 0.289 -0.0887 -0.1162 0.3215 21998TIP3 H131099 10.038 7.182 0.353 -0.9027 0.5104 -0.6398 21998TIP3 H231100 10.142 7.084 0.303 -2.0906 -1.0139 -0.2228 21999TIP3 OH231101 2.903 9.518 1.155 -0.1287 0.5301 0.2025 21999TIP3 H131102 2.935 9.455 1.091 -1.0801 -1.0728 1.2223 21999TIP3 H231103 2.913 9.603 1.113 1.2563 -0.2813 -1.2072 22000TIP3 OH231104 9.672 2.020 0.761 -0.1891 -0.2046 0.1497 22000TIP3 H131105 9.682 1.965 0.838 -2.2644 0.8565 1.2685 22000TIP3 H231106 9.606 1.974 0.708 -0.7686 0.3879 0.3411 22001TIP3 OH231107 7.814 12.210 12.436 0.2557 -0.0242 -0.0225 22001TIP3 H131108 7.795 12.196 12.343 1.4725 0.7530 -0.4111 22001TIP3 H231109 7.752 12.152 12.482 -0.4268 -0.3535 -1.3001 22002TIP3 OH231110 8.484 4.327 12.470 -0.5721 -0.3909 0.2356 22002TIP3 H131111 8.409 4.279 12.507 -1.2038 -0.5124 -1.1437 22002TIP3 H231112 8.444 4.401 12.424 0.0817 -0.7848 -1.0152 22003TIP3 OH231113 4.111 11.095 11.509 1.0317 -0.1351 0.3563 22003TIP3 H131114 4.193 11.143 11.500 1.5070 -1.1440 -1.1432 22003TIP3 H231115 4.063 11.114 11.428 -0.9569 1.6914 1.8533 22004TIP3 OH231116 3.709 6.833 3.098 -0.0018 0.6134 0.3711 22004TIP3 H131117 3.651 6.809 3.027 -1.5105 -1.6653 2.2120 22004TIP3 H231118 3.796 6.836 3.058 -0.5829 -1.9851 -1.3813 22005TIP3 OH231119 4.751 4.858 3.953 0.2445 -0.4444 -0.1461 22005TIP3 H131120 4.684 4.792 3.936 0.8111 -0.7410 -1.2963 22005TIP3 H231121 4.812 4.815 4.013 0.0818 -0.6138 -0.0988 22006TIP3 OH231122 1.752 9.162 4.695 0.2712 -0.5598 0.0657 22006TIP3 H131123 1.772 9.121 4.611 -0.3041 -1.4183 0.3296 22006TIP3 H231124 1.838 9.178 4.735 0.5419 -0.3277 -0.5910 22007TIP3 OH231125 2.286 4.808 9.980 0.0570 -0.3555 0.3406 22007TIP3 H131126 2.329 4.773 9.902 0.3203 -1.4110 0.9417 22007TIP3 H231127 2.277 4.733 10.039 -1.4481 0.1139 0.7618 22008TIP3 OH231128 1.133 9.727 10.476 -0.0380 -0.0833 0.0966 22008TIP3 H131129 1.199 9.789 10.442 -0.2162 0.2249 0.3091 22008TIP3 H231130 1.171 9.695 10.558 -0.4552 0.6206 0.5749 22009TIP3 OH231131 1.437 11.717 1.237 0.5449 -0.4927 0.5097 22009TIP3 H131132 1.467 11.776 1.168 -0.8353 1.4071 1.4850 22009TIP3 H231133 1.517 11.692 1.283 1.1934 0.2572 -0.1832 22010TIP3 OH231134 2.723 2.297 4.421 -0.0725 -0.1695 0.3677 22010TIP3 H131135 2.769 2.376 4.392 -0.9606 0.6491 1.1126 22010TIP3 H231136 2.693 2.319 4.509 -0.4412 -1.3077 0.5328 22011TIP3 OH231137 7.081 6.269 0.279 -0.1506 0.4337 -0.0263 22011TIP3 H131138 7.090 6.202 0.212 3.2045 -0.5681 1.2188 22011TIP3 H231139 7.052 6.222 0.357 0.5038 0.7119 0.3979 22012TIP3 OH231140 0.590 6.733 2.627 0.0282 0.2806 -0.0367 22012TIP3 H131141 0.555 6.672 2.692 1.4062 -0.2985 0.2070 22012TIP3 H231142 0.516 6.788 2.603 -1.7552 -2.5499 -1.5587 22013TIP3 OH231143 10.359 5.932 9.802 0.5326 0.6920 -0.2783 22013TIP3 H131144 10.293 5.998 9.783 4.1971 4.7485 -0.2940 22013TIP3 H231145 10.382 5.896 9.716 1.2107 2.3758 -0.8411 22014TIP3 OH231146 0.561 1.159 3.533 -0.7163 -0.7267 0.1507 22014TIP3 H131147 0.644 1.126 3.567 -0.6227 -1.0002 -0.3369 22014TIP3 H231148 0.541 1.235 3.588 0.0470 -0.4242 0.0178 22015TIP3 OH231149 2.841 2.213 10.696 -0.1933 -0.0220 -0.0449 22015TIP3 H131150 2.830 2.263 10.777 -1.9125 0.2718 -0.4012 22015TIP3 H231151 2.935 2.213 10.680 0.1376 0.3567 1.6699 22016TIP3 OH231152 9.110 8.132 9.502 0.2902 0.2166 0.0006 22016TIP3 H131153 9.061 8.082 9.436 -0.8002 -0.1157 1.0275 22016TIP3 H231154 9.050 8.202 9.528 0.0604 -0.5544 1.7185 22017TIP3 OH231155 10.691 11.517 10.838 -1.0101 -0.5027 -0.4933 22017TIP3 H131156 10.679 11.602 10.795 -1.9743 -0.2396 0.2787 22017TIP3 H231157 10.681 11.454 10.767 -0.7372 -0.0054 -0.9918 22018TIP3 OH231158 0.756 2.597 13.766 -0.2774 -0.0527 -0.6163 22018TIP3 H131159 0.810 2.582 13.689 -0.3023 -1.5782 -0.3702 22018TIP3 H231160 0.678 2.642 13.732 -0.5584 -1.2262 -1.5999 22019TIP3 OH231161 5.398 6.069 4.685 0.0576 -0.2974 0.0431 22019TIP3 H131162 5.416 6.076 4.591 0.0625 -0.6206 0.0200 22019TIP3 H231163 5.347 6.148 4.706 1.5437 0.6871 0.1229 22020TIP3 OH231164 0.630 1.110 0.368 0.7809 0.4604 1.0121 22020TIP3 H131165 0.550 1.160 0.354 0.6890 0.0188 -0.1260 22020TIP3 H231166 0.607 1.046 0.435 0.7081 1.4658 1.9868 22021TIP3 OH231167 8.024 10.635 9.766 0.3836 -0.1130 -0.1932 22021TIP3 H131168 7.984 10.625 9.853 0.4745 1.2768 0.0232 22021TIP3 H231169 8.118 10.631 9.783 0.4160 0.6487 -0.1418 22022TIP3 OH231170 9.883 10.174 3.418 0.7291 0.4522 0.2543 22022TIP3 H131171 9.826 10.205 3.347 -1.2119 -0.1236 1.4910 22022TIP3 H231172 9.931 10.251 3.446 1.3787 0.7376 -1.5149 22023TIP3 OH231173 2.129 1.413 9.314 0.5123 -0.2023 0.1058 22023TIP3 H131174 2.194 1.461 9.364 -0.7740 -0.1502 1.8013 22023TIP3 H231175 2.072 1.480 9.277 -0.2354 -0.3330 0.9952 22024TIP3 OH231176 3.175 11.534 12.730 -0.0186 -0.5618 0.0971 22024TIP3 H131177 3.253 11.553 12.782 1.5485 -2.2611 -1.4987 22024TIP3 H231178 3.142 11.621 12.704 0.1169 0.2510 2.4173 22025TIP3 OH231179 10.527 9.694 9.688 0.6365 -0.0333 -0.0672 22025TIP3 H131180 10.537 9.623 9.750 2.4959 -1.2084 -1.5927 22025TIP3 H231181 10.577 9.667 9.611 -0.5457 1.8751 -1.6410 22026TIP3 OH231182 8.093 9.553 10.598 0.4869 0.2597 -0.7727 22026TIP3 H131183 8.101 9.589 10.687 -0.4897 -0.8861 -0.1948 22026TIP3 H231184 8.062 9.627 10.546 1.3834 1.0384 -0.2419 22027TIP3 OH231185 10.852 6.705 9.624 0.3724 0.5141 0.1101 22027TIP3 H131186 10.943 6.734 9.621 0.3748 0.7379 1.6434 22027TIP3 H231187 10.801 6.785 9.610 0.4041 0.5963 0.4644 22028TIP3 OH231188 9.526 0.411 9.478 0.1255 0.3404 -0.3162 22028TIP3 H131189 9.439 0.375 9.495 0.1906 0.7220 0.9578 22028TIP3 H231190 9.545 0.465 9.555 1.8262 -0.4000 -0.1709 22029TIP3 OH231191 0.115 8.815 10.141 0.2081 0.1373 -0.3866 22029TIP3 H131192 0.099 8.743 10.202 -0.0887 -1.2028 -1.9879 22029TIP3 H231193 0.207 8.805 10.115 0.0682 0.1219 -0.8839 22030TIP3 OH231194 1.449 7.841 11.840 0.1764 0.1690 -0.1250 22030TIP3 H131195 1.437 7.867 11.931 0.1378 -0.0724 -0.0574 22030TIP3 H231196 1.378 7.778 11.824 1.0604 -0.9312 0.1330 22031TIP3 OH231197 11.072 6.395 9.387 0.1861 -0.2556 -0.4498 22031TIP3 H131198 11.021 6.387 9.468 0.8841 -0.0364 0.0182 22031TIP3 H231199 11.154 6.436 9.414 0.3483 0.0053 -1.3072 22032TIP3 OH231200 3.313 0.577 11.865 0.7537 -0.1821 0.5202 22032TIP3 H131201 3.250 0.521 11.820 0.5360 0.2984 0.2114 22032TIP3 H231202 3.399 0.547 11.835 0.6717 -0.7732 0.8652 22033TIP3 OH231203 2.895 4.834 11.685 0.2402 -0.3688 0.6755 22033TIP3 H131204 2.903 4.895 11.612 1.3684 -1.4304 -0.1297 22033TIP3 H231205 2.877 4.889 11.761 0.7929 0.9147 -0.1036 22034TIP3 OH231206 4.668 9.024 9.402 0.0198 0.3425 -0.1763 22034TIP3 H131207 4.589 9.023 9.456 0.8257 -0.2506 1.0412 22034TIP3 H231208 4.694 8.932 9.395 0.0644 0.4296 -1.4072 22035TIP3 OH231209 8.622 9.835 3.082 0.0247 0.2956 -0.3627 22035TIP3 H131210 8.653 9.744 3.074 -1.5069 -0.2940 -0.0246 22035TIP3 H231211 8.687 9.877 3.138 0.2630 -0.8605 0.2791 22036TIP3 OH231212 0.880 10.838 1.514 -0.2191 -0.4866 0.1610 22036TIP3 H131213 0.786 10.855 1.525 0.2170 1.9280 0.6747 22036TIP3 H231214 0.907 10.801 1.598 -0.3392 0.8085 0.7935 22037TIP3 OH231215 7.978 10.678 9.117 0.5156 0.1905 0.0219 22037TIP3 H131216 8.065 10.717 9.105 0.1014 0.9647 -0.5227 22037TIP3 H231217 7.921 10.752 9.137 -0.2786 -0.1319 -0.9660 22038TIP3 OH231218 2.172 2.558 8.880 -0.4521 0.3724 0.6825 22038TIP3 H131219 2.222 2.622 8.830 -0.6825 0.1500 0.1583 22038TIP3 H231220 2.183 2.585 8.972 -1.6596 1.9657 0.3995 22039TIP3 OH231221 7.949 11.471 14.171 0.0025 0.5068 -0.4724 22039TIP3 H131222 8.007 11.516 0.000 -0.0297 0.1106 -0.1575 22039TIP3 H231223 7.911 11.399 14.221 0.8780 -0.5331 -1.2623 22040TIP3 OH231224 6.278 0.105 12.413 0.2048 0.0635 0.0771 22040TIP3 H131225 6.315 0.105 12.324 3.3065 -2.2667 1.1542 22040TIP3 H231226 6.197 0.055 12.405 -0.6101 1.5789 -1.7238 22041TIP3 OH231227 11.570 8.952 3.905 -0.2143 0.1405 -0.3346 22041TIP3 H131228 11.658 8.988 3.915 -0.1916 0.0841 -0.3276 22041TIP3 H231229 11.540 8.936 3.994 0.0763 -0.5734 -0.3570 22042TIP3 OH231230 4.921 11.622 3.396 -0.1543 -0.2072 0.2121 22042TIP3 H131231 4.840 11.584 3.429 0.6150 -1.2894 0.9265 22042TIP3 H231232 4.961 11.552 3.343 0.3779 0.2638 -0.0297 22043TIP3 OH231233 5.412 6.837 9.967 0.4971 0.5233 0.5471 22043TIP3 H131234 5.421 6.746 9.997 0.7545 0.4572 0.2722 22043TIP3 H231235 5.396 6.886 10.048 -0.3132 0.1533 0.6275 22044TIP3 OH231236 8.836 7.702 13.227 -0.5769 -0.4463 0.1555 22044TIP3 H131237 8.865 7.635 13.289 -2.3994 -2.4695 -1.0512 22044TIP3 H231238 8.758 7.740 13.268 0.1893 0.6716 0.6244 22045TIP3 OH231239 1.103 2.448 11.498 -0.4668 -0.2233 -0.2165 22045TIP3 H131240 1.104 2.423 11.406 0.1238 -1.9371 0.2265 22045TIP3 H231241 1.010 2.444 11.523 -0.4406 -1.5641 -0.2863 22046TIP3 OH231242 7.656 11.237 3.505 0.2712 0.3519 -0.2625 22046TIP3 H131243 7.570 11.275 3.488 0.7560 1.5478 -0.1322 22046TIP3 H231244 7.637 11.150 3.540 -0.9196 0.9378 0.6258 22047TIP3 OH231245 0.384 10.791 11.458 0.0305 -0.0543 -0.0854 22047TIP3 H131246 0.301 10.765 11.498 0.3605 -1.7776 -0.4253 22047TIP3 H231247 0.359 10.829 11.374 -0.5008 1.1863 0.6049 22048TIP3 OH231248 2.039 9.185 1.369 -0.6168 -0.4724 -0.2379 22048TIP3 H131249 2.074 9.124 1.434 -0.7560 -1.3416 -0.9644 22048TIP3 H231250 2.113 9.240 1.345 -0.2898 -0.8884 -0.1843 22049TIP3 OH231251 6.695 6.682 2.850 0.1724 0.2015 0.3510 22049TIP3 H131252 6.747 6.660 2.773 0.7395 0.8193 0.5532 22049TIP3 H231253 6.616 6.724 2.815 -1.5827 -3.1958 -0.1429 22050TIP3 OH231254 2.765 0.977 14.200 -0.0764 0.1675 -0.0231 22050TIP3 H131255 2.711 1.036 14.147 -1.3012 -1.4201 -0.6113 22050TIP3 H231256 2.838 1.032 14.230 -0.2330 1.5548 -1.9777 22051TIP3 OH231257 1.960 10.825 12.773 0.0038 0.4334 -0.3101 22051TIP3 H131258 1.889 10.834 12.710 -0.6578 -0.2164 0.3329 22051TIP3 H231259 1.929 10.868 12.852 0.1789 -0.1533 0.0861 22052TIP3 OH231260 8.279 11.489 10.047 -0.4457 -0.5872 -0.1688 22052TIP3 H131261 8.207 11.537 10.088 -0.3725 -0.1635 -0.5247 22052TIP3 H231262 8.279 11.403 10.089 -0.8847 -0.4359 0.1365 22053TIP3 OH231263 10.846 8.898 13.702 -0.1474 -0.6589 0.4370 22053TIP3 H131264 10.778 8.959 13.730 -0.9169 -0.9228 -0.7851 22053TIP3 H231265 10.928 8.941 13.724 -0.6880 0.5149 0.2157 22054TIP3 OH231266 9.658 2.393 9.872 -0.3485 0.0910 0.2067 22054TIP3 H131267 9.571 2.402 9.911 -1.2084 0.0521 -1.6156 22054TIP3 H231268 9.662 2.302 9.843 -0.4634 0.5341 -1.3291 22055TIP3 OH231269 5.151 4.643 3.457 -0.2858 -0.1458 -0.1693 22055TIP3 H131270 5.230 4.608 3.416 -0.2296 -1.2076 0.8034 22055TIP3 H231271 5.123 4.713 3.398 0.3651 -0.9389 -1.4630 22056TIP3 OH231272 5.556 6.301 11.979 -0.2663 -0.5149 -0.6559 22056TIP3 H131273 5.603 6.218 11.985 2.5624 1.0398 0.3795 22056TIP3 H231274 5.527 6.305 11.888 1.4150 -1.7022 -1.2936 22057TIP3 OH231275 3.067 1.736 0.082 0.5354 0.2992 0.3274 22057TIP3 H131276 3.140 1.676 0.068 0.0734 -0.4392 1.0117 22057TIP3 H231277 3.081 1.773 0.169 1.0245 1.5034 -0.2388 22058TIP3 OH231278 6.556 11.618 9.734 -0.3176 -0.2088 -0.5339 22058TIP3 H131279 6.618 11.636 9.663 -0.5374 -0.4268 -0.7831 22058TIP3 H231280 6.514 11.703 9.752 -0.3472 -0.1779 -0.7484 22059TIP3 OH231281 11.278 7.953 5.940 0.0767 0.4436 0.2365 22059TIP3 H131282 11.269 7.858 5.935 0.5551 0.4484 -1.7390 22059TIP3 H231283 11.334 7.968 6.017 0.2678 -0.8929 0.3879 22060TIP3 OH231284 7.770 1.217 2.649 -0.3528 -0.0533 -0.3694 22060TIP3 H131285 7.742 1.137 2.605 1.8077 -0.6728 -0.7305 22060TIP3 H231286 7.807 1.186 2.732 0.3185 0.5860 -0.4255 22061TIP3 OH231287 3.979 5.361 8.985 -0.2558 -1.0045 -0.6516 22061TIP3 H131288 3.903 5.418 8.971 1.3829 0.6715 -3.8386 22061TIP3 H231289 3.957 5.312 9.064 -3.1943 1.7319 0.4859 22062TIP3 OH231290 9.868 10.995 1.356 -0.0760 0.2450 0.1064 22062TIP3 H131291 9.853 11.057 1.284 -0.4914 0.1339 0.0992 22062TIP3 H231292 9.939 10.939 1.324 -0.8104 -0.3169 -0.5444 22063TIP3 OH231293 12.233 11.602 5.701 0.0076 -0.2957 0.4589 22063TIP3 H131294 0.052 11.587 5.751 -0.4748 0.2626 1.4311 22063TIP3 H231295 12.229 11.697 5.689 -0.7597 -0.2701 0.8596 22064TIP3 OH231296 3.779 12.150 13.799 0.4159 0.2252 -0.2967 22064TIP3 H131297 3.798 12.144 13.893 -3.2591 -0.6094 0.5670 22064TIP3 H231298 3.779 12.059 13.769 0.1443 0.3810 -0.7814 22065TIP3 OH231299 8.752 3.180 0.557 0.1164 -0.0275 -0.0112 22065TIP3 H131300 8.838 3.203 0.593 -0.7966 0.3798 2.0181 22065TIP3 H231301 8.751 3.221 0.470 1.1229 1.8893 0.8176 22066TIP3 OH231302 10.438 11.836 0.445 0.1560 0.2083 0.4480 22066TIP3 H131303 10.392 11.754 0.429 0.3559 0.2149 -0.2090 22066TIP3 H231304 10.530 11.811 0.451 0.3342 0.4837 -0.7464 22067TIP3 OH231305 8.474 10.799 1.735 0.6136 0.0853 -0.7761 22067TIP3 H131306 8.398 10.771 1.786 1.2465 -0.1352 0.0544 22067TIP3 H231307 8.439 10.814 1.647 -0.1373 -1.3476 -0.7498 22068TIP3 OH231308 5.366 12.089 11.009 -0.3076 0.0167 0.1997 22068TIP3 H131309 5.399 12.161 10.955 1.8386 0.5769 2.0858 22068TIP3 H231310 5.313 12.132 11.076 -1.0267 -0.4303 -0.0733 22069TIP3 OH231311 9.173 6.513 13.742 -0.1957 -0.4509 0.4002 22069TIP3 H131312 9.127 6.462 13.809 -0.8180 0.0522 0.3588 22069TIP3 H231313 9.230 6.571 13.793 -0.7711 0.0301 0.5115 22070TIP3 OH231314 4.554 8.220 2.135 -0.0712 0.1875 -0.0335 22070TIP3 H131315 4.547 8.221 2.039 -0.5403 -1.5860 -0.0432 22070TIP3 H231316 4.649 8.219 2.151 0.0376 1.7108 -0.4225 22071TIP3 OH231317 0.244 7.267 13.521 0.2114 -0.3122 0.0581 22071TIP3 H131318 0.215 7.244 13.433 0.6115 1.3094 -0.5376 22071TIP3 H231319 0.287 7.188 13.554 0.3995 -0.8275 -1.3538 22072TIP3 OH231320 4.804 9.227 10.710 -0.1966 0.1009 0.4251 22072TIP3 H131321 4.898 9.241 10.705 -0.5237 2.5721 0.2891 22072TIP3 H231322 4.776 9.217 10.619 -0.3019 1.3681 0.3010 22073TIP3 OH231323 1.078 10.848 1.913 -0.3381 -0.3806 0.0529 22073TIP3 H131324 1.028 10.787 1.858 0.3805 0.1786 -1.2859 22073TIP3 H231325 1.033 10.932 1.902 -0.9251 -0.5044 1.3493 22074TIP3 OH231326 3.806 1.897 10.692 0.4151 0.2634 -0.1272 22074TIP3 H131327 3.828 1.892 10.785 -1.3075 -0.1824 0.2998 22074TIP3 H231328 3.864 1.834 10.650 2.5559 1.8319 0.3211 22075TIP3 OH231329 10.158 3.568 3.099 -0.2574 -0.1624 -0.2487 22075TIP3 H131330 10.130 3.484 3.136 -0.1220 0.5713 1.5997 22075TIP3 H231331 10.083 3.598 3.047 -1.5221 0.0168 1.6043 22076TIP3 OH231332 10.958 4.222 10.995 -0.3180 0.2928 0.2493 22076TIP3 H131333 10.884 4.188 10.944 1.5151 0.4367 -2.7216 22076TIP3 H231334 10.986 4.300 10.947 0.5834 1.3746 2.4134 22077TIP3 OH231335 2.381 8.835 10.772 -0.8897 -0.5475 0.0997 22077TIP3 H131336 2.294 8.839 10.813 -0.8846 -1.3601 0.2091 22077TIP3 H231337 2.430 8.775 10.827 -0.4997 -0.7092 -0.4212 22078TIP3 OH231338 8.686 6.264 12.983 -0.1193 0.3907 -0.5042 22078TIP3 H131339 8.727 6.183 12.954 -0.2750 0.4606 -0.9160 22078TIP3 H231340 8.760 6.322 13.003 0.0119 -0.0356 0.3483 22079TIP3 OH231341 11.404 8.569 0.453 0.3854 -0.1714 -0.3878 22079TIP3 H131342 11.476 8.507 0.467 -0.8845 -1.4438 0.9461 22079TIP3 H231343 11.443 8.655 0.467 1.7108 -0.8000 0.0024 22080TIP3 OH231344 0.296 11.127 13.761 0.0851 -0.4582 -0.0477 22080TIP3 H131345 0.292 11.047 13.813 -1.6663 -1.0824 -1.0729 22080TIP3 H231346 0.219 11.123 13.705 0.7279 1.2733 -1.1228 22081TIP3 OH231347 6.890 9.355 4.458 0.1991 -0.5772 -0.3887 22081TIP3 H131348 6.822 9.421 4.443 0.4180 0.2574 1.9393 22081TIP3 H231349 6.879 9.330 4.550 1.2499 -2.5325 -0.7370 22082TIP3 OH231350 5.679 10.317 10.673 0.2958 0.2238 0.3724 22082TIP3 H131351 5.772 10.337 10.686 0.0359 1.7538 0.1008 22082TIP3 H231352 5.665 10.234 10.720 1.4275 0.8283 1.8604 22083TIP3 OH231353 5.747 7.106 13.772 0.8274 -0.5507 0.2709 22083TIP3 H131354 5.775 7.014 13.768 0.8955 -0.4866 -1.3832 22083TIP3 H231355 5.807 7.152 13.713 -0.7832 0.1145 -0.9346 22084TIP3 OH231356 7.636 8.400 3.765 0.3985 0.6648 0.4305 22084TIP3 H131357 7.680 8.428 3.684 1.2887 -2.6093 -0.3489 22084TIP3 H231358 7.706 8.365 3.820 -0.7859 -2.6879 0.0492 22085TIP3 OH231359 1.743 0.592 0.837 -0.5509 -0.1513 0.3982 22085TIP3 H131360 1.697 0.589 0.753 -3.0044 -1.4193 1.6894 22085TIP3 H231361 1.790 0.508 0.842 -1.2210 -0.5102 0.7129 22086TIP3 OH231362 3.765 6.171 11.030 -0.1679 0.2697 -0.1272 22086TIP3 H131363 3.736 6.212 10.948 -3.1769 -0.6063 0.3865 22086TIP3 H231364 3.787 6.081 11.005 1.7683 0.7662 -0.4024 22087TIP3 OH231365 9.431 3.613 5.327 0.0042 0.7528 -0.1323 22087TIP3 H131366 9.424 3.543 5.392 1.2464 -1.0124 -1.7773 22087TIP3 H231367 9.343 3.619 5.288 -0.2928 0.6369 0.5067 22088TIP3 OH231368 8.150 10.328 3.944 -0.0385 0.4926 -0.2021 22088TIP3 H131369 8.156 10.342 3.850 0.1163 -0.6847 -0.3760 22088TIP3 H231370 8.072 10.274 3.956 0.2722 0.1440 0.2909 22089TIP3 OH231371 9.075 1.362 2.293 0.7450 -0.2685 0.2265 22089TIP3 H131372 9.048 1.270 2.289 0.3351 -0.1131 -0.6887 22089TIP3 H231373 9.160 1.360 2.339 1.3288 -1.2430 -0.8447 22090TIP3 OH231374 7.315 0.574 3.989 -0.3308 -0.2938 -0.0276 22090TIP3 H131375 7.338 0.666 3.994 0.3540 -0.5318 1.6683 22090TIP3 H231376 7.337 0.549 3.899 0.0505 1.0252 -0.3253 22091TIP3 OH231377 8.540 7.801 2.925 0.0934 -0.3700 0.2318 22091TIP3 H131378 8.545 7.784 3.019 -1.7953 -1.8233 0.1247 22091TIP3 H231379 8.508 7.719 2.888 0.5996 0.2542 -1.6705 22092TIP3 OH231380 3.528 11.665 4.601 0.3794 0.2485 -0.4109 22092TIP3 H131381 3.611 11.636 4.565 2.0390 1.5779 2.0703 22092TIP3 H231382 3.476 11.585 4.611 2.0552 -0.8662 -0.3104 22093TIP3 OH231383 9.620 6.380 9.158 -0.0190 0.1237 -0.2275 22093TIP3 H131384 9.648 6.471 9.147 -0.0516 0.2942 0.9998 22093TIP3 H231385 9.537 6.374 9.112 -0.4916 0.9789 0.4886 22094TIP3 OH231386 1.336 11.746 12.814 0.4991 -0.7055 -0.1256 22094TIP3 H131387 1.274 11.809 12.851 1.9601 1.3317 -0.9318 22094TIP3 H231388 1.340 11.676 12.879 0.0918 0.8821 1.7309 22095TIP3 OH231389 10.625 1.589 5.393 0.1067 0.1274 -0.6514 22095TIP3 H131390 10.704 1.540 5.416 -0.9392 -0.6822 1.4762 22095TIP3 H231391 10.600 1.634 5.474 -1.8497 -0.0052 -1.1409 22096TIP3 OH231392 2.013 4.099 10.523 0.0023 -0.6218 -0.7331 22096TIP3 H131393 2.029 4.010 10.491 -1.0815 -0.7407 -0.9797 22096TIP3 H231394 1.918 4.103 10.539 0.2826 -0.1155 1.1128 22097TIP3 OH231395 7.616 3.080 1.343 -0.0716 0.5793 0.6159 22097TIP3 H131396 7.648 3.065 1.254 -0.9079 2.0729 0.0029 22097TIP3 H231397 7.693 3.111 1.391 0.0324 1.5449 -0.1144 22098TIP3 OH231398 5.183 2.849 10.158 0.4023 0.2117 -0.1164 22098TIP3 H131399 5.226 2.851 10.073 -0.1794 -0.5895 -0.4445 22098TIP3 H231400 5.144 2.762 10.163 -0.3705 0.5807 0.5611 22099TIP3 OH231401 2.535 9.344 13.180 -0.0174 -0.1038 0.9512 22099TIP3 H131402 2.579 9.426 13.204 -0.3075 -0.1022 1.4910 22099TIP3 H231403 2.539 9.342 13.085 -1.1327 1.1702 0.8519 22100TIP3 OH231404 9.949 2.304 0.829 0.3904 -0.5903 -0.3573 22100TIP3 H131405 9.921 2.349 0.909 2.3735 0.3721 -0.1382 22100TIP3 H231406 9.976 2.217 0.859 1.1104 -0.2387 0.0478 22101TIP3 OH231407 1.960 11.462 3.513 -0.2711 0.2075 -0.1261 22101TIP3 H131408 2.034 11.434 3.458 -0.5966 0.0159 -0.4708 22101TIP3 H231409 1.933 11.383 3.559 1.8197 0.8830 2.5593 22102TIP3 OH231410 5.214 6.647 13.735 -0.0859 0.0770 -0.1591 22102TIP3 H131411 5.252 6.663 13.649 -1.7636 1.2116 -0.7178 22102TIP3 H231412 5.245 6.719 13.789 1.1596 -0.7599 0.2998 22103TIP3 OH231413 5.585 6.423 12.230 0.2995 0.3000 -0.1617 22103TIP3 H131414 5.493 6.420 12.202 0.2438 3.1794 -0.5275 22103TIP3 H231415 5.628 6.358 12.174 -0.9770 1.2311 -2.3882 22104TIP3 OH231416 3.168 10.065 14.162 -0.5983 0.0847 -0.2479 22104TIP3 H131417 3.083 10.093 14.129 0.0063 2.2949 -0.0331 22104TIP3 H231418 3.156 10.054 0.023 0.0665 3.7427 0.3998 22105TIP3 OH231419 8.504 3.619 13.792 0.1374 -0.1709 0.4434 22105TIP3 H131420 8.458 3.695 13.825 1.1697 0.8760 -0.4215 22105TIP3 H231421 8.504 3.557 13.864 -1.8126 0.1366 0.7455 22106TIP3 OH231422 11.278 0.094 2.421 -0.0236 0.1341 0.0643 22106TIP3 H131423 11.316 0.118 2.336 0.7154 -0.2651 0.2734 22106TIP3 H231424 11.219 0.022 2.402 0.2469 -0.0479 -0.0987 22107TIP3 OH231425 5.535 8.938 4.748 -0.2868 0.0152 0.1099 22107TIP3 H131426 5.507 8.908 4.834 0.3403 0.1894 0.3812 22107TIP3 H231427 5.622 8.976 4.763 -0.9243 1.7395 -0.2390 22108TIP3 OH231428 7.014 10.235 2.482 -0.3095 -0.0021 -0.2716 22108TIP3 H131429 6.989 10.172 2.414 0.2550 -1.9059 1.1934 22108TIP3 H231430 6.939 10.238 2.541 -0.2019 0.4457 -0.1574 22109TIP3 OH231431 10.147 1.756 10.356 0.2145 0.4089 -0.0186 22109TIP3 H131432 10.117 1.729 10.443 -1.1241 1.5459 -0.1065 22109TIP3 H231433 10.241 1.774 10.368 0.6790 -2.0041 0.5409 22110TIP3 OH231434 1.745 4.890 13.853 -0.3618 0.4091 0.2409 22110TIP3 H131435 1.801 4.828 13.901 -0.7745 -1.9064 -2.0133 22110TIP3 H231436 1.803 4.930 13.788 -0.6514 0.3559 -0.0572 22111TIP3 OH231437 4.675 0.366 2.479 -0.7970 -0.3560 0.2597 22111TIP3 H131438 4.752 0.314 2.503 0.7386 1.5813 -0.1874 22111TIP3 H231439 4.607 0.301 2.459 1.2239 -2.2322 -1.0149 22112TIP3 OH231440 5.238 9.723 1.687 0.5523 -0.1969 -0.4196 22112TIP3 H131441 5.190 9.716 1.770 1.7717 0.1538 0.3356 22112TIP3 H231442 5.291 9.803 1.697 1.0375 -0.3888 -1.3684 22113TIP3 OH231443 0.574 3.549 4.742 0.4109 0.3540 -0.1618 22113TIP3 H131444 0.654 3.567 4.692 0.3372 -0.9552 -0.7845 22113TIP3 H231445 0.510 3.612 4.708 0.4428 -0.3277 -1.5436 22114TIP3 OH231446 7.382 4.851 9.826 -0.3017 0.3183 -0.0977 22114TIP3 H131447 7.303 4.849 9.879 -0.3675 -1.0802 -0.2076 22114TIP3 H231448 7.454 4.846 9.889 -0.3735 -0.9848 -0.0936 22115TIP3 OH231449 4.859 2.745 2.065 0.0351 0.8258 0.1768 22115TIP3 H131450 4.954 2.747 2.050 0.0344 -0.7485 -0.1124 22115TIP3 H231451 4.833 2.656 2.045 -1.2686 0.7897 1.8543 22116TIP3 OH231452 1.974 2.831 9.455 -0.0511 -0.1336 -0.0244 22116TIP3 H131453 1.970 2.797 9.545 -0.3276 0.6281 0.2548 22116TIP3 H231454 1.927 2.765 9.403 -0.0935 -0.4641 0.4242 22117TIP3 OH231455 9.934 3.675 10.214 0.7956 -0.4067 -0.4701 22117TIP3 H131456 9.853 3.675 10.265 1.4459 -1.3660 0.6237 22117TIP3 H231457 10.001 3.645 10.276 1.4628 -2.6163 -2.1158 22118TIP3 OH231458 1.395 4.601 2.220 0.4587 -0.6818 0.1803 22118TIP3 H131459 1.343 4.568 2.148 1.2454 -2.6066 0.4544 22118TIP3 H231460 1.457 4.661 2.180 -1.0016 0.5606 -0.3204 22119TIP3 OH231461 8.260 0.565 4.874 -0.8359 -0.0147 0.1773 22119TIP3 H131462 8.222 0.603 4.953 -0.1912 1.6402 -0.2663 22119TIP3 H231463 8.348 0.537 4.901 -1.2183 -1.0136 0.4384 22120TIP3 OH231464 10.291 9.309 14.189 0.1460 -0.2213 -0.7102 22120TIP3 H131465 10.362 9.362 14.225 1.0744 -0.8369 -1.5895 22120TIP3 H231466 10.304 9.222 14.227 1.1964 -0.9104 -2.5132 22121TIP3 OH231467 0.803 0.894 1.088 0.0131 -0.3900 0.0780 22121TIP3 H131468 0.894 0.871 1.106 0.3093 0.3061 -0.4775 22121TIP3 H231469 0.786 0.969 1.144 0.1421 0.1784 -0.6245 22122TIP3 OH231470 11.223 10.171 12.634 0.0458 0.5827 -0.5210 22122TIP3 H131471 11.239 10.155 12.540 1.8182 0.4191 -0.2309 22122TIP3 H231472 11.309 10.160 12.674 -1.0014 -1.1564 1.3984 22123TIP3 OH231473 6.680 11.399 2.035 0.8535 -0.2078 -0.4866 22123TIP3 H131474 6.716 11.380 2.122 -2.5534 -1.2682 0.8764 22123TIP3 H231475 6.618 11.470 2.050 -0.0788 -0.6640 -1.9567 22124TIP3 OH231476 10.617 8.479 0.979 0.5125 0.2885 -0.2107 22124TIP3 H131477 10.653 8.494 0.892 -1.5222 -0.9314 -1.3612 22124TIP3 H231478 10.604 8.566 1.016 1.2596 0.8287 -1.1843 22125TIP3 OH231479 1.957 2.362 11.845 0.5177 0.5633 0.1685 22125TIP3 H131480 1.950 2.374 11.750 3.2387 -0.9785 -0.3397 22125TIP3 H231481 1.935 2.270 11.859 -1.2405 1.1074 1.2899 22126TIP3 OH231482 12.253 2.011 14.113 -0.1928 -0.0526 -0.1902 22126TIP3 H131483 12.194 1.995 14.039 0.7336 -1.1598 -0.7182 22126TIP3 H231484 12.226 1.948 14.179 -0.5764 0.4722 0.1576 22127TIP3 OH231485 1.503 2.494 4.745 -0.5567 0.3287 -0.9622 22127TIP3 H131486 1.563 2.419 4.746 -0.3604 0.4181 2.0334 22127TIP3 H231487 1.515 2.536 4.830 1.1089 5.3176 -3.2783 22128TIP3 OH231488 9.478 11.571 11.273 -0.1025 0.6629 -0.3333 22128TIP3 H131489 9.408 11.506 11.263 -0.1108 0.4429 0.9250 22128TIP3 H231490 9.483 11.614 11.188 -0.3495 -0.7267 -1.0858 22129TIP3 OH231491 5.453 0.388 3.566 0.0231 -0.2939 0.2179 22129TIP3 H131492 5.460 0.366 3.473 -1.7113 -2.3981 0.5059 22129TIP3 H231493 5.381 0.452 3.570 1.7701 1.8187 -0.0754 22130TIP3 OH231494 7.222 10.275 11.812 -0.1663 0.2772 0.0156 22130TIP3 H131495 7.179 10.337 11.872 -1.4120 0.2749 -0.8400 22130TIP3 H231496 7.298 10.323 11.778 0.4793 0.3316 1.4528 22131TIP3 OH231497 3.974 1.350 9.952 0.1205 0.0560 -0.2197 22131TIP3 H131498 3.935 1.318 9.872 1.3557 0.0612 -0.8522 22131TIP3 H231499 4.068 1.340 9.939 0.3444 -0.2551 1.3623 22132TIP3 OH231500 6.100 1.389 1.320 0.0143 -0.4001 0.3229 22132TIP3 H131501 6.041 1.394 1.395 0.3061 0.1722 0.5204 22132TIP3 H231502 6.186 1.414 1.356 -0.1778 1.7268 -0.5823 22133TIP3 OH231503 9.920 2.645 1.554 -0.1965 0.0284 -0.0813 22133TIP3 H131504 9.942 2.727 1.598 -0.8746 0.3436 -0.3047 22133TIP3 H231505 9.839 2.616 1.597 0.6572 -1.1429 0.7935 22134TIP3 OH231506 11.633 0.142 9.562 -0.0197 0.4349 -0.1968 22134TIP3 H131507 11.605 0.214 9.505 1.3052 1.4855 0.4151 22134TIP3 H231508 11.681 0.083 9.504 0.3108 0.9032 -0.4071 22135TIP3 OH231509 8.279 4.071 4.336 -0.8255 0.0156 0.5292 22135TIP3 H131510 8.228 4.088 4.257 -0.1134 0.5255 0.1625 22135TIP3 H231511 8.227 4.110 4.406 -0.6957 1.0419 0.0889 22136TIP3 OH231512 1.714 10.950 10.668 0.1559 0.1871 -0.3037 22136TIP3 H131513 1.703 11.044 10.653 -2.1161 0.0342 -0.0179 22136TIP3 H231514 1.658 10.909 10.602 1.0648 -0.9792 -0.3816 22137TIP3 OH231515 0.148 7.828 2.103 -0.8721 0.3743 0.6202 22137TIP3 H131516 0.182 7.740 2.119 0.2294 0.8380 0.9441 22137TIP3 H231517 0.217 7.886 2.135 -1.7127 1.3614 0.6909 22138TIP3 OH231518 5.705 12.090 10.600 -0.1299 0.3776 0.3673 22138TIP3 H131519 5.744 12.005 10.622 -1.5774 0.0952 2.0937 22138TIP3 H231520 5.715 12.097 10.506 -0.7185 -2.1422 0.0313 22139TIP3 OH231521 0.387 7.380 3.423 -0.0270 0.2118 0.2051 22139TIP3 H131522 0.442 7.374 3.345 0.3809 2.5581 0.2500 22139TIP3 H231523 0.306 7.421 3.392 -0.7970 -0.9451 0.6157 22140TIP3 OH231524 2.847 3.823 13.788 0.1878 0.4930 -0.3033 22140TIP3 H131525 2.917 3.839 13.724 -0.8660 -1.4330 -2.0472 22140TIP3 H231526 2.769 3.860 13.749 -0.5619 -1.0979 -0.3839 22141TIP3 OH231527 10.458 1.286 10.862 -0.2879 0.3774 -0.1215 22141TIP3 H131528 10.480 1.311 10.951 0.0154 1.2590 -0.4345 22141TIP3 H231529 10.363 1.298 10.855 -0.0978 1.9127 -0.3921 22142TIP3 OH231530 10.204 4.696 0.990 -0.3406 -0.2392 -0.3374 22142TIP3 H131531 10.193 4.602 0.980 -0.5670 -0.1589 -0.8870 22142TIP3 H231532 10.156 4.734 0.916 -2.3031 0.4223 1.1875 22143TIP3 OH231533 3.276 10.605 11.702 0.4451 0.2999 -0.7239 22143TIP3 H131534 3.280 10.663 11.625 1.5702 0.2113 -0.7545 22143TIP3 H231535 3.269 10.517 11.665 -2.2581 0.4159 -0.6731 22144TIP3 OH231536 0.246 5.003 9.590 0.8910 -0.6373 0.1945 22144TIP3 H131537 0.208 5.047 9.666 -0.2714 3.4961 -2.4231 22144TIP3 H231538 0.179 4.939 9.564 -0.6780 0.9167 0.2524 22145TIP3 OH231539 11.228 7.786 3.504 -0.3532 -0.3387 -1.0591 22145TIP3 H131540 11.134 7.785 3.487 -0.4323 -1.0311 -0.6328 22145TIP3 H231541 11.242 7.716 3.568 0.2872 0.5328 -0.2276 22146TIP3 OH231542 9.505 10.452 12.895 0.4271 -0.0598 -0.4695 22146TIP3 H131543 9.455 10.534 12.893 -0.7552 -0.7537 -0.2484 22146TIP3 H231544 9.438 10.383 12.899 1.4204 -1.0048 0.3244 22147TIP3 OH231545 9.582 4.622 8.786 0.3598 0.0910 -0.7087 22147TIP3 H131546 9.529 4.617 8.866 -0.1196 -3.0958 -1.0757 22147TIP3 H231547 9.526 4.668 8.723 0.2360 1.4993 0.3806 22148TIP3 OH231548 8.323 8.687 10.090 0.2480 0.0255 -0.4830 22148TIP3 H131549 8.272 8.767 10.080 0.8673 0.2965 -1.7097 22148TIP3 H231550 8.352 8.688 10.181 -1.6924 -0.0178 0.1841 22149TIP3 OH231551 5.502 8.995 9.470 -0.4643 -0.2726 0.7441 22149TIP3 H131552 5.491 8.918 9.414 0.2584 0.3314 -0.2804 22149TIP3 H231553 5.480 9.069 9.413 1.7322 0.4601 0.7501 22150TIP3 OH231554 5.352 3.013 13.077 0.3372 -0.4196 -0.4457 22150TIP3 H131555 5.405 3.089 13.102 -1.5749 0.5105 1.0588 22150TIP3 H231556 5.319 3.034 12.990 2.0751 -0.8565 -1.2528 22151TIP3 OH231557 4.555 8.795 3.197 0.7683 -0.1670 -0.2927 22151TIP3 H131558 4.522 8.719 3.148 2.6167 -0.2091 -1.5813 22151TIP3 H231559 4.634 8.762 3.241 1.2906 0.8623 -0.4321 22152TIP3 OH231560 0.994 1.553 9.609 -0.3565 -0.3080 -0.4865 22152TIP3 H131561 1.006 1.638 9.567 0.3505 -0.1755 -0.0282 22152TIP3 H231562 0.914 1.563 9.661 -1.6867 -0.7094 -2.3483 22153TIP3 OH231563 7.838 4.782 1.028 -0.0125 0.1988 -0.2648 22153TIP3 H131564 7.755 4.826 1.050 0.1206 0.3700 -0.0974 22153TIP3 H231565 7.879 4.840 0.964 -0.1812 -0.0606 -0.6041 22154TIP3 OH231566 1.384 10.799 3.852 -0.2983 0.5555 0.2658 22154TIP3 H131567 1.293 10.820 3.829 -0.4038 -0.4906 -0.3742 22154TIP3 H231568 1.422 10.882 3.878 -1.3894 1.0500 0.3594 22155TIP3 OH231569 6.443 11.726 12.383 -0.7421 0.2222 -0.3077 22155TIP3 H131570 6.446 11.799 12.445 -2.2016 -0.3761 0.5109 22155TIP3 H231571 6.504 11.661 12.419 -2.1443 -0.4372 0.9664 22156TIP3 OH231572 7.220 12.251 9.361 -0.3020 0.3156 -0.0960 22156TIP3 H131573 7.141 12.253 9.414 -0.8238 0.4700 -0.8702 22156TIP3 H231574 7.212 0.065 9.303 -0.2801 -0.4858 -1.1679 22157TIP3 OH231575 5.163 9.191 9.340 -0.1312 0.0090 0.2007 22157TIP3 H131576 5.093 9.171 9.278 1.8122 -2.4761 -1.3584 22157TIP3 H231577 5.118 9.230 9.415 -2.9684 -0.0508 -1.3442 22158TIP3 OH231578 5.373 6.323 3.773 -0.2303 0.0952 0.1859 22158TIP3 H131579 5.325 6.324 3.690 -0.5443 0.5661 0.3753 22158TIP3 H231580 5.428 6.401 3.770 -2.0986 1.5539 1.5073 22159TIP3 OH231581 12.049 4.758 12.281 0.6047 -0.2818 -0.4253 22159TIP3 H131582 11.954 4.760 12.293 0.4394 -1.6087 -1.3926 22159TIP3 H231583 12.075 4.669 12.305 1.5459 -0.0779 -0.6413 22160TIP3 OH231584 5.567 5.531 2.828 -0.1371 -0.1085 0.7668 22160TIP3 H131585 5.579 5.496 2.740 0.8620 -0.6659 1.1154 22160TIP3 H231586 5.584 5.625 2.819 -1.0104 0.0130 0.1910 22161TIP3 OH231587 5.336 10.280 0.829 0.0197 -0.4775 0.1556 22161TIP3 H131588 5.270 10.318 0.770 0.5851 -0.1143 -0.2622 22161TIP3 H231589 5.337 10.339 0.904 0.7847 0.2778 -0.4243 22162TIP3 OH231590 6.478 3.207 13.357 0.2330 -0.1221 0.2081 22162TIP3 H131591 6.403 3.151 13.379 -0.2907 0.9105 1.1752 22162TIP3 H231592 6.523 3.220 13.441 0.3365 0.9169 0.0008 22163TIP3 OH231593 10.705 5.325 11.239 -0.1258 0.3073 0.5569 22163TIP3 H131594 10.681 5.402 11.290 1.4196 1.2794 -0.0903 22163TIP3 H231595 10.737 5.262 11.304 0.9828 1.1894 0.8984 22164TIP3 OH231596 0.924 9.723 4.556 -0.1632 0.5455 -0.0017 22164TIP3 H131597 0.982 9.653 4.526 -0.2659 0.0561 0.9311 22164TIP3 H231598 0.947 9.736 4.648 -0.3194 1.5702 -0.0922 22165TIP3 OH231599 6.167 4.139 1.243 0.2374 0.2852 0.4115 22165TIP3 H131600 6.250 4.105 1.208 0.3447 -0.4804 1.3717 22165TIP3 H231601 6.100 4.089 1.197 0.3551 -0.1346 0.6903 22166TIP3 OH231602 3.929 4.251 1.480 -0.0440 0.1669 -0.2044 22166TIP3 H131603 3.951 4.344 1.474 0.3518 0.1053 0.2450 22166TIP3 H231604 3.957 4.225 1.568 -0.5896 -0.2654 -0.1534 22167TIP3 OH231605 0.220 0.469 2.928 -0.3938 -0.3047 -0.5404 22167TIP3 H131606 0.267 0.403 2.978 -0.6920 0.1977 0.4356 22167TIP3 H231607 0.277 0.546 2.930 -0.3329 -0.3292 -1.1208 22168TIP3 OH231608 1.814 2.570 4.181 0.0366 -0.3707 0.1366 22168TIP3 H131609 1.883 2.506 4.164 -0.2807 -0.1753 -2.2613 22168TIP3 H231610 1.840 2.648 4.131 -0.9073 0.4379 0.8472 22169TIP3 OH231611 11.904 4.597 1.537 -0.0519 -0.0726 0.3921 22169TIP3 H131612 11.910 4.502 1.528 -2.8667 -0.2969 -0.1465 22169TIP3 H231613 11.887 4.612 1.630 0.6737 -0.0765 0.5243 22170TIP3 OH231614 9.491 0.992 11.611 -0.1526 0.6284 0.4512 22170TIP3 H131615 9.469 0.985 11.518 1.5428 -2.2501 0.1613 22170TIP3 H231616 9.409 0.970 11.656 0.0283 -2.4138 -0.4874 22171TIP3 OH231617 4.421 1.041 0.726 -0.0098 0.3424 0.2099 22171TIP3 H131618 4.368 1.010 0.653 2.2461 0.8384 -1.7313 22171TIP3 H231619 4.383 1.127 0.748 0.1324 0.8363 -1.3434 22172TIP3 OH231620 3.308 5.111 13.779 0.0170 -0.5091 0.4255 22172TIP3 H131621 3.401 5.134 13.775 -0.2742 0.6055 -0.5138 22172TIP3 H231622 3.278 5.116 13.688 -0.8237 -1.4722 0.6424 22173TIP3 OH231623 0.302 4.405 10.532 -0.4239 0.0838 -0.3560 22173TIP3 H131624 0.314 4.495 10.562 -1.5472 -0.0486 0.5547 22173TIP3 H231625 0.309 4.352 10.612 -0.5168 -0.5664 -0.7712 22174TIP3 OH231626 0.482 0.402 9.503 0.3243 0.6303 0.0113 22174TIP3 H131627 0.477 0.473 9.440 -0.8965 0.7478 0.2162 22174TIP3 H231628 0.573 0.401 9.531 0.8773 0.6167 -1.6914 22175TIP3 OH231629 8.419 4.205 11.605 -0.5063 -0.1639 -0.3714 22175TIP3 H131630 8.469 4.283 11.580 0.6260 -0.2819 1.3970 22175TIP3 H231631 8.333 4.238 11.627 -0.7306 0.2706 -1.7901 22176TIP3 OH231632 10.850 4.807 2.533 -0.5009 -0.0318 -0.4965 22176TIP3 H131633 10.877 4.791 2.443 -0.1585 -0.5310 -0.3035 22176TIP3 H231634 10.802 4.728 2.559 2.1378 -1.3381 0.8300 22177TIP3 OH231635 9.078 7.549 0.638 0.1569 0.5198 -0.2408 22177TIP3 H131636 9.104 7.596 0.717 0.2341 1.2599 -0.7019 22177TIP3 H231637 9.124 7.594 0.567 2.5166 -1.9385 -0.4473 22178TIP3 OH231638 8.240 7.660 13.785 -0.1280 -0.5961 0.0800 22178TIP3 H131639 8.162 7.688 13.834 1.0438 1.2252 1.0110 22178TIP3 H231640 8.205 7.634 13.699 -1.6653 1.5041 -0.0276 22179TIP3 OH231641 5.706 1.509 0.172 0.5030 0.1239 -0.6897 22179TIP3 H131642 5.798 1.500 0.200 0.7601 1.1318 -1.1714 22179TIP3 H231643 5.675 1.588 0.216 -0.5722 -0.9427 0.5438 22180TIP3 OH231644 9.905 6.987 1.789 -0.4148 0.2363 -0.6945 22180TIP3 H131645 9.892 7.041 1.711 -0.6085 0.0274 -0.8067 22180TIP3 H231646 9.977 7.030 1.835 -2.1002 1.9979 0.4567 22181TIP3 OH231647 9.648 3.565 1.768 -0.1085 0.6883 -0.3564 22181TIP3 H131648 9.590 3.523 1.706 -1.9375 2.1380 0.2681 22181TIP3 H231649 9.716 3.605 1.714 0.3066 -0.9475 -1.1121 22182TIP3 OH231650 0.519 8.868 0.290 0.3437 -0.2825 -0.2443 22182TIP3 H131651 0.568 8.943 0.258 0.1726 -0.4996 -1.0328 22182TIP3 H231652 0.504 8.814 0.213 1.0448 -1.4684 0.4126 22183TIP3 OH231653 11.571 3.144 8.810 -0.1741 0.7017 0.3052 22183TIP3 H131654 11.506 3.213 8.798 -0.8303 -0.1415 -1.3955 22183TIP3 H231655 11.533 3.088 8.879 -1.1288 0.4108 -0.4240 22184TIP3 OH231656 9.367 0.590 4.873 0.6344 0.4381 0.4897 22184TIP3 H131657 9.321 0.597 4.789 0.5331 1.5123 0.6203 22184TIP3 H231658 9.299 0.569 4.936 0.8287 -1.1784 0.1985 22185TIP3 OH231659 6.256 6.829 13.264 -0.6554 -0.0327 0.3166 22185TIP3 H131660 6.178 6.876 13.295 -2.6666 -2.3738 -0.8698 22185TIP3 H231661 6.279 6.874 13.183 -2.7252 -1.1146 -0.9608 22186TIP3 OH231662 9.922 1.171 10.919 0.4499 0.7284 -0.3208 22186TIP3 H131663 9.850 1.113 10.943 0.3966 0.3833 -1.2853 22186TIP3 H231664 9.928 1.165 10.824 1.4312 1.1301 -0.3033 22187TIP3 OH231665 0.719 11.649 13.055 -0.1090 0.4769 0.4232 22187TIP3 H131666 0.678 11.572 13.094 0.7006 0.2953 0.9497 22187TIP3 H231667 0.801 11.616 13.018 -0.7708 0.6838 -1.2940 22188TIP3 OH231668 5.302 5.246 12.458 -0.4706 0.0828 0.0657 22188TIP3 H131669 5.313 5.161 12.501 2.7693 0.8957 1.0835 22188TIP3 H231670 5.213 5.273 12.481 -0.6487 -1.8230 1.9476 22189TIP3 OH231671 0.044 8.211 13.979 0.0571 0.0815 -0.3030 22189TIP3 H131672 0.005 8.292 13.947 -1.4364 -0.5869 -0.2748 22189TIP3 H231673 0.100 8.182 13.908 -0.9944 0.0964 -1.1679 22190TIP3 OH231674 9.834 6.513 12.848 0.0546 0.9806 -0.2121 22190TIP3 H131675 9.882 6.501 12.930 0.0132 0.1331 -0.3005 22190TIP3 H231676 9.751 6.468 12.862 0.2747 0.3257 -0.9109 22191TIP3 OH231677 0.338 6.322 13.177 0.1493 0.3510 0.0988 22191TIP3 H131678 0.318 6.258 13.109 -1.2062 0.4143 0.4120 22191TIP3 H231679 0.272 6.306 13.245 1.4558 0.2915 1.4154 22192TIP3 OH231680 2.204 9.197 13.063 -0.3053 0.1009 0.1501 22192TIP3 H131681 2.198 9.164 12.974 2.4388 1.4699 -0.6268 22192TIP3 H231682 2.125 9.251 13.074 -0.2908 0.5535 -1.7172 22193TIP3 OH231683 8.143 8.901 2.916 0.3240 0.0896 -0.2423 22193TIP3 H131684 8.109 8.831 2.860 0.5326 -1.3344 1.3500 22193TIP3 H231685 8.216 8.938 2.866 -0.1565 -0.4329 -1.3659 22194TIP3 OH231686 7.402 11.247 13.343 -0.5086 -0.2968 0.2792 22194TIP3 H131687 7.419 11.262 13.436 -1.1009 -0.4384 0.4128 22194TIP3 H231688 7.471 11.296 13.298 -0.8260 0.6196 0.7638 22195TIP3 OH231689 6.985 4.238 10.798 0.0810 0.5393 0.2333 22195TIP3 H131690 6.893 4.222 10.774 0.1857 2.5645 -1.9024 22195TIP3 H231691 6.980 4.311 10.860 0.2279 -0.0360 0.9384 22196TIP3 OH231692 9.482 10.979 3.838 -0.5479 -0.5070 -0.1533 22196TIP3 H131693 9.567 11.020 3.819 -1.1849 0.8478 -0.1418 22196TIP3 H231694 9.479 10.904 3.779 0.6576 -0.5778 -0.1568 22197TIP3 OH231695 0.593 1.776 1.041 -0.0405 0.2529 -0.0070 22197TIP3 H131696 0.535 1.709 1.004 2.8049 -1.4207 -1.7606 22197TIP3 H231697 0.613 1.834 0.968 1.5500 -0.0389 0.1552 22198TIP3 OH231698 1.454 10.875 0.037 -0.1619 -0.2078 -0.4438 22198TIP3 H131699 1.484 10.830 14.192 0.9977 0.6233 -0.5098 22198TIP3 H231700 1.501 10.833 0.109 -0.4759 -0.3083 -0.2907 22199TIP3 OH231701 3.828 7.682 3.929 -0.3235 0.4017 0.1804 22199TIP3 H131702 3.917 7.652 3.907 -0.2015 0.0194 1.1850 22199TIP3 H231703 3.774 7.651 3.856 0.2899 0.2948 -0.2409 22200TIP3 OH231704 0.201 6.764 3.538 -0.2869 -0.5771 -0.4685 22200TIP3 H131705 0.279 6.732 3.584 -0.5102 2.2695 2.2727 22200TIP3 H231706 0.230 6.844 3.495 -1.2790 -0.5130 -1.0294 22201TIP3 OH231707 1.289 9.402 2.080 -0.2231 0.5496 0.0457 22201TIP3 H131708 1.373 9.392 2.036 0.3980 -1.2439 1.4829 22201TIP3 H231709 1.307 9.380 2.172 -2.3130 -0.2846 0.3247 22202TIP3 OH231710 5.619 6.492 0.196 0.2596 0.4047 0.0055 22202TIP3 H131711 5.661 6.477 0.281 -0.1613 -0.1064 0.1288 22202TIP3 H231712 5.525 6.487 0.215 0.0649 2.8596 -0.0114 22203TIP3 OH231713 3.573 6.980 5.348 0.2460 -0.4719 0.1550 22203TIP3 H131714 3.629 6.993 5.424 1.8457 -1.1897 -0.8389 22203TIP3 H231715 3.608 7.041 5.282 0.7777 -1.8867 -0.9297 22204TIP3 OH231716 6.321 3.421 13.268 -0.3259 -0.0064 0.0294 22204TIP3 H131717 6.362 3.344 13.308 0.0490 0.9843 1.6583 22204TIP3 H231718 6.395 3.475 13.239 -0.4956 0.6635 0.7838 22205TIP3 OH231719 0.284 11.788 11.326 0.0791 0.2023 -0.6190 22205TIP3 H131720 0.330 11.751 11.402 -0.6939 -0.9504 -0.6713 22205TIP3 H231721 0.209 11.729 11.314 -0.2705 0.8610 -1.7663 22206TIP3 OH231722 11.489 9.886 2.433 0.1936 0.5401 0.8068 22206TIP3 H131723 11.511 9.956 2.494 0.8632 0.3238 0.8292 22206TIP3 H231724 11.570 9.836 2.424 -0.1029 0.1315 0.3163 22207TIP3 OH231725 9.678 6.538 9.693 0.4222 -0.2866 -0.1539 22207TIP3 H131726 9.722 6.620 9.672 1.7365 -1.2965 -1.5120 22207TIP3 H231727 9.586 6.563 9.706 0.7148 1.3199 -0.9552 22208TIP3 OH231728 7.330 5.681 5.133 -0.0428 -1.0684 0.5061 22208TIP3 H131729 7.241 5.704 5.104 1.2056 3.2959 -0.6943 22208TIP3 H231730 7.329 5.697 5.228 -0.6616 -1.6120 0.5986 22209TIP3 OH231731 4.897 7.108 9.245 -0.0527 0.3774 0.1766 22209TIP3 H131732 4.838 7.116 9.169 1.6152 -2.5030 -1.6068 22209TIP3 H231733 4.887 7.017 9.273 1.5628 0.5693 1.5083 22210TIP3 OH231734 3.774 4.082 10.562 0.4712 0.3596 -0.2547 22210TIP3 H131735 3.731 4.154 10.515 -1.7083 0.1935 1.3287 22210TIP3 H231736 3.859 4.073 10.519 -1.7238 -0.6249 -4.9656 22211TIP3 OH231737 10.704 6.439 4.858 -0.1049 -0.1755 0.2917 22211TIP3 H131738 10.651 6.470 4.931 1.0986 0.1118 1.0681 22211TIP3 H231739 10.745 6.518 4.823 -0.1057 -0.4024 -0.2347 22212TIP3 OH231740 4.701 3.787 10.114 0.0707 0.5270 -0.9507 22212TIP3 H131741 4.756 3.709 10.121 -2.1415 -0.9583 1.6540 22212TIP3 H231742 4.756 3.858 10.149 0.5884 -0.7871 1.0569 22213TIP3 OH231743 4.024 8.102 10.395 0.2522 -0.2946 -0.1021 22213TIP3 H131744 4.094 8.153 10.435 0.4065 0.9530 -1.8716 22213TIP3 H231745 4.014 8.138 10.307 -3.2216 0.1764 0.3337 22214TIP3 OH231746 9.309 2.283 10.834 -0.8421 0.0878 0.5976 22214TIP3 H131747 9.386 2.339 10.838 1.5247 -2.9072 1.4211 22214TIP3 H231748 9.251 2.316 10.902 0.0995 1.8828 0.5833 22215TIP3 OH231749 2.070 1.943 10.405 0.1625 0.6643 0.0732 22215TIP3 H131750 2.158 1.908 10.389 -0.0153 -0.0235 0.5453 22215TIP3 H231751 2.071 2.030 10.364 1.5692 1.3412 1.4574 22216TIP3 OH231752 8.220 7.993 13.062 0.1913 -0.2971 0.1704 22216TIP3 H131753 8.265 7.924 13.112 1.7518 0.3767 -0.2338 22216TIP3 H231754 8.137 7.954 13.036 0.0752 -1.2535 1.8320 22217TIP3 OH231755 10.586 3.077 9.824 -0.2088 -0.0276 0.5304 22217TIP3 H131756 10.538 3.155 9.795 1.4359 0.9544 0.3705 22217TIP3 H231757 10.677 3.104 9.828 0.3661 -1.8550 0.8367 22218TIP3 OH231758 10.798 1.015 2.161 0.4877 -0.1143 0.3890 22218TIP3 H131759 10.856 0.966 2.102 -0.0452 0.7447 -0.8806 22218TIP3 H231760 10.713 1.013 2.118 0.0428 0.3902 1.2267 22219TIP3 OH231761 11.820 5.748 8.997 -0.0278 0.5787 -0.0655 22219TIP3 H131762 11.900 5.701 9.021 0.8394 1.9346 -0.1645 22219TIP3 H231763 11.815 5.739 8.902 -1.3770 -1.5762 0.1554 22220TIP3 OH231764 3.843 8.662 12.652 -0.6559 0.2668 0.1066 22220TIP3 H131765 3.805 8.749 12.662 -0.7671 0.1309 0.9762 22220TIP3 H231766 3.923 8.676 12.601 -0.6505 0.8862 0.2798 22221TIP3 OH231767 7.615 3.788 11.974 -0.2548 0.3056 0.5224 22221TIP3 H131768 7.697 3.837 11.972 -0.4135 0.5653 0.1201 22221TIP3 H231769 7.610 3.746 11.888 0.3011 -1.1462 1.1768 22222TIP3 OH231770 1.582 3.688 5.860 0.2582 0.7679 0.1817 22222TIP3 H131771 1.621 3.728 5.938 -1.8958 2.1100 0.6474 22222TIP3 H231772 1.529 3.757 5.821 -1.3804 -0.8121 -0.5785 22223TIP3 OH231773 2.711 3.014 13.001 -0.0080 0.0609 -0.2081 22223TIP3 H131774 2.714 3.076 12.928 -0.6441 -1.2628 -1.4096 22223TIP3 H231775 2.619 3.010 13.027 0.1629 0.2663 0.4495 22224TIP3 OH231776 6.259 1.540 2.619 0.3026 -0.1908 -0.1446 22224TIP3 H131777 6.180 1.497 2.588 -0.8654 0.3133 1.9146 22224TIP3 H231778 6.330 1.481 2.595 -0.6931 -0.7863 -1.7959 22225TIP3 OH231779 6.022 4.489 9.700 0.5905 -0.0415 -0.3715 22225TIP3 H131780 5.990 4.447 9.779 -0.3111 2.2403 0.5668 22225TIP3 H231781 6.117 4.483 9.706 0.4983 -0.9697 0.2491 22226TIP3 OH231782 1.062 5.912 9.058 -0.0622 0.1770 0.1380 22226TIP3 H131783 1.013 5.849 9.005 -0.1598 0.6688 -0.3590 22226TIP3 H231784 1.117 5.959 8.995 -0.2769 0.8609 0.4580 22227TIP3 OH231785 8.113 8.876 10.633 0.2394 0.0638 0.3439 22227TIP3 H131786 8.097 8.961 10.591 1.6940 0.4787 0.5556 22227TIP3 H231787 8.129 8.816 10.560 1.0320 0.3964 0.2321 22228TIP3 OH231788 3.389 6.286 6.953 -0.7041 0.3029 0.0550 22228TIP3 H131789 3.462 6.267 6.895 -0.6763 3.5367 -1.1837 22228TIP3 H231790 3.427 6.337 7.024 -1.5775 1.2935 -0.1578 22229TIP3 OH231791 9.039 0.685 14.233 -0.1353 -0.8531 0.3675 22229TIP3 H131792 9.004 0.624 0.065 -0.1562 0.1328 1.3006 22229TIP3 H231793 8.966 0.744 14.213 -0.3889 -1.6231 -1.1962 22230TIP3 OH231794 6.004 2.709 11.598 0.1615 0.2248 -0.0288 22230TIP3 H131795 5.962 2.763 11.665 -1.1589 0.0662 -0.6873 22230TIP3 H231796 6.073 2.764 11.562 -0.2894 0.9690 0.2332 22231TIP3 OH231797 12.115 8.961 8.433 -0.4399 0.2544 -0.3694 22231TIP3 H131798 12.076 9.046 8.454 -3.1998 -1.4263 2.0897 22231TIP3 H231799 12.182 8.948 8.500 0.2161 0.5814 -0.9469 22232TIP3 OH231800 9.852 2.397 2.483 -0.6334 -0.3062 -0.4773 22232TIP3 H131801 9.857 2.491 2.497 1.1212 -0.5096 0.4589 22232TIP3 H231802 9.942 2.367 2.484 -1.2235 -2.3468 1.9310 22233TIP3 OH231803 1.136 5.360 10.604 0.0866 -0.2057 0.8676 22233TIP3 H131804 1.061 5.376 10.547 -0.6878 0.2437 1.9768 22233TIP3 H231805 1.118 5.275 10.644 1.7123 -1.6003 -1.1711 22234TIP3 OH231806 1.826 10.078 2.822 -0.5446 0.5877 -0.3780 22234TIP3 H131807 1.746 10.130 2.827 -1.4486 -0.7164 -1.0642 22234TIP3 H231808 1.854 10.068 2.913 -1.3977 0.6822 -0.1024 22235TIP3 OH231809 1.693 4.498 12.439 0.5170 -0.0937 0.6527 22235TIP3 H131810 1.757 4.442 12.393 -0.2593 0.6535 -1.4866 22235TIP3 H231811 1.657 4.554 12.370 -2.1562 -0.1865 1.8423 22236TIP3 OH231812 7.831 4.414 2.753 0.3571 0.4608 0.0970 22236TIP3 H131813 7.802 4.367 2.675 0.5482 0.0692 0.2589 22236TIP3 H231814 7.923 4.434 2.736 0.8245 -0.9416 0.8411 22237TIP3 OH231815 8.936 5.715 0.476 0.6482 -0.0000 -0.1785 22237TIP3 H131816 8.915 5.653 0.547 1.2023 0.5658 0.4907 22237TIP3 H231817 8.982 5.662 0.411 -0.5827 -0.7055 -0.5076 22238TIP3 OH231818 7.324 9.978 9.914 0.1649 0.7083 -0.1145 22238TIP3 H131819 7.378 9.948 9.841 -0.0989 0.8634 -0.3763 22238TIP3 H231820 7.276 9.899 9.941 0.3535 0.6224 -0.0287 22239TIP3 OH231821 2.068 3.344 4.421 -0.3273 0.0382 -0.6404 22239TIP3 H131822 2.126 3.415 4.448 0.0571 0.1229 -1.6672 22239TIP3 H231823 1.998 3.387 4.372 -1.3050 -0.0577 0.6190 22240TIP3 OH231824 7.782 7.986 3.751 -0.2538 -0.3338 -0.2106 22240TIP3 H131825 7.844 8.019 3.815 -2.1932 2.2561 0.5194 22240TIP3 H231826 7.747 7.905 3.790 0.9630 -0.5713 0.4138 22241TIP3 OH231827 11.028 5.415 4.694 0.0095 0.3834 -0.1414 22241TIP3 H131828 10.963 5.356 4.655 -0.4008 1.2261 -0.7704 22241TIP3 H231829 11.077 5.449 4.619 1.1244 -0.1728 0.3233 22242TIP3 OH231830 1.967 9.780 9.491 0.6053 -0.6314 0.3741 22242TIP3 H131831 1.961 9.710 9.426 0.8087 0.3041 -0.6768 22242TIP3 H231832 2.041 9.833 9.463 -1.4453 1.8626 -0.7632 22243TIP3 OH231833 5.689 0.979 9.697 0.1017 0.3047 0.3095 22243TIP3 H131834 5.598 1.009 9.703 0.4998 1.3680 1.6490 22243TIP3 H231835 5.733 1.025 9.768 1.5404 -0.7735 0.1447 22244TIP3 OH231836 10.518 6.902 9.231 -0.1271 0.5503 -0.1093 22244TIP3 H131837 10.521 6.827 9.171 -0.6437 -0.0360 0.5711 22244TIP3 H231838 10.432 6.940 9.216 0.2075 1.1306 -0.5866 22245TIP3 OH231839 11.804 5.521 9.527 -0.3586 0.0479 -0.0677 22245TIP3 H131840 11.790 5.614 9.543 0.8205 0.0151 1.3939 22245TIP3 H231841 11.745 5.499 9.455 0.5535 2.2895 -1.5992 22246TIP3 OH231842 1.351 2.300 4.415 -0.2243 -0.2339 -0.0079 22246TIP3 H131843 1.361 2.394 4.396 0.5562 -0.2421 0.3397 22246TIP3 H231844 1.438 2.264 4.402 -0.6008 -0.9843 -0.4966 22247TIP3 OH231845 1.611 0.891 13.635 0.1937 -0.0205 -0.7154 22247TIP3 H131846 1.556 0.819 13.604 -1.5381 1.2416 -0.8010 22247TIP3 H231847 1.648 0.929 13.555 2.0706 -1.4741 -0.5912 22248TIP3 OH231848 7.629 4.582 2.788 0.2437 0.1768 0.5225 22248TIP3 H131849 7.675 4.498 2.794 -1.2546 -0.8001 -0.7834 22248TIP3 H231850 7.655 4.618 2.703 -1.6618 -0.6130 -0.4500 22249TIP3 OH231851 8.434 2.272 9.522 -0.3681 -0.1064 0.1814 22249TIP3 H131852 8.383 2.346 9.488 0.1564 0.8734 1.4443 22249TIP3 H231853 8.385 2.243 9.599 0.3797 0.1140 0.7483 22250TIP3 OH231854 2.890 1.135 10.225 -0.3854 0.0684 0.2369 22250TIP3 H131855 2.921 1.193 10.155 1.2516 -3.1277 -1.9665 22250TIP3 H231856 2.970 1.104 10.268 -1.1224 -1.1716 0.7732 22251TIP3 OH231857 7.605 8.935 12.991 -0.0009 -0.1833 0.0728 22251TIP3 H131858 7.555 8.868 13.037 -0.7496 1.0642 1.1630 22251TIP3 H231859 7.667 8.887 12.937 -0.5747 -1.7372 0.7502 22252TIP3 OH231860 9.284 10.184 3.757 0.1679 -0.6107 -0.0677 22252TIP3 H131861 9.362 10.130 3.743 0.5018 -0.2085 0.1997 22252TIP3 H231862 9.261 10.217 3.670 0.3607 -0.6399 -0.1297 22253TIP3 OH231863 8.207 8.863 3.351 -0.2449 0.0522 0.3049 22253TIP3 H131864 8.164 8.778 3.359 0.9418 -0.6669 -0.6675 22253TIP3 H231865 8.256 8.873 3.433 0.1474 -0.5070 0.1402 22254TIP3 OH231866 2.696 5.170 13.376 -0.3462 -0.3850 0.0756 22254TIP3 H131867 2.642 5.233 13.424 1.6760 0.5916 1.1941 22254TIP3 H231868 2.692 5.200 13.285 -0.3057 0.7175 0.4175 22255TIP3 OH231869 1.053 1.573 4.019 -0.3024 -0.0358 0.3808 22255TIP3 H131870 0.959 1.559 4.008 -0.1655 -0.8615 0.1888 22255TIP3 H231871 1.068 1.663 3.989 -1.0309 0.0989 0.4206 22256TIP3 OH231872 12.034 1.567 1.000 0.9510 -0.0241 0.0162 22256TIP3 H131873 11.963 1.630 0.985 1.9000 1.0952 0.0344 22256TIP3 H231874 12.049 1.526 0.915 0.8094 0.3281 -0.1827 22257TIP3 OH231875 0.434 8.121 2.970 -0.4189 -0.1492 -0.2602 22257TIP3 H131876 0.511 8.100 3.022 -0.0767 2.2472 0.2945 22257TIP3 H231877 0.394 8.036 2.951 1.6810 -1.3594 0.4408 22258TIP3 OH231878 3.485 0.412 9.607 0.3739 0.4749 0.4528 22258TIP3 H131879 3.496 0.477 9.677 -0.0585 1.2874 -0.2190 22258TIP3 H231880 3.571 0.407 9.565 1.0361 -1.0316 1.8698 22259TIP3 OH231881 10.714 10.041 12.586 0.2032 0.1126 -0.3024 22259TIP3 H131882 10.740 10.029 12.495 -0.9424 -0.1935 -0.6069 22259TIP3 H231883 10.761 9.973 12.634 0.2013 -0.2247 -0.7819 22260TIP3 OH231884 10.393 1.200 2.436 0.6722 0.3729 0.0062 22260TIP3 H131885 10.442 1.120 2.449 -2.2938 -1.7525 -0.7825 22260TIP3 H231886 10.362 1.224 2.524 -1.9431 -1.9245 -0.1588 22261TIP3 OH231887 2.919 0.323 3.297 0.3497 -0.4637 -0.3260 22261TIP3 H131888 2.857 0.276 3.242 -2.7587 -0.7173 3.0209 22261TIP3 H231889 2.939 0.263 3.368 1.2069 1.1222 0.8402 22262TIP3 OH231890 4.558 1.078 8.897 -0.5066 0.0147 -0.5138 22262TIP3 H131891 4.622 1.127 8.949 2.6135 -0.5761 -3.4671 22262TIP3 H231892 4.503 1.146 8.857 -1.4719 0.5678 1.6189 22263TIP3 OH231893 7.648 6.401 11.298 0.2730 0.1546 0.1767 22263TIP3 H131894 7.613 6.355 11.374 1.2708 0.8421 1.0805 22263TIP3 H231895 7.619 6.348 11.223 -1.8180 0.1750 0.9123 22264TIP3 OH231896 0.118 10.007 1.336 0.2590 0.6816 0.2154 22264TIP3 H131897 0.124 10.080 1.399 0.8616 0.9299 -0.1238 22264TIP3 H231898 0.112 10.050 1.251 -1.2887 0.3611 0.1291 22265TIP3 OH231899 0.662 3.871 12.295 0.0839 -0.5953 -0.1995 22265TIP3 H131900 0.733 3.933 12.315 1.2557 -1.3682 -1.7763 22265TIP3 H231901 0.583 3.925 12.294 0.7134 0.4112 0.9512 22266TIP3 OH231902 7.352 9.553 13.975 -0.4020 -0.2627 0.6491 22266TIP3 H131903 7.263 9.552 13.940 0.1469 2.3940 -1.1003 22266TIP3 H231904 7.386 9.466 13.956 -1.3278 -0.0804 -2.4807 22267TIP3 OH231905 10.074 7.126 13.069 0.6020 0.3870 0.0355 22267TIP3 H131906 10.151 7.078 13.038 -0.9985 -0.8472 -2.3409 22267TIP3 H231907 10.098 7.219 13.058 1.6245 0.0283 -1.0413 22268TIP3 OH231908 5.992 4.836 0.956 -0.2301 0.1774 -0.5574 22268TIP3 H131909 6.014 4.789 0.876 0.1321 -0.7866 0.0740 22268TIP3 H231910 5.898 4.824 0.966 0.1959 -2.9482 1.0341 22269TIP3 OH231911 0.573 0.212 13.490 -0.4317 -0.1079 0.2661 22269TIP3 H131912 0.540 0.125 13.514 -0.5432 -0.4224 -0.9576 22269TIP3 H231913 0.505 0.272 13.520 -0.1425 -0.3931 1.5389 22270TIP3 OH231914 12.083 5.179 13.352 0.2078 -0.3283 0.1870 22270TIP3 H131915 12.041 5.137 13.428 1.1676 -0.3688 0.7143 22270TIP3 H231916 12.155 5.120 13.329 -0.4848 -0.6730 -1.2153 22271TIP3 OH231917 6.154 0.647 10.637 0.9013 0.0380 -0.3769 22271TIP3 H131918 6.226 0.651 10.701 -1.0017 -1.0156 1.9932 22271TIP3 H231919 6.151 0.555 10.610 0.0960 -0.0538 -0.0038 22272TIP3 OH231920 2.558 10.652 12.316 0.6347 -0.7477 -0.2758 22272TIP3 H131921 2.496 10.622 12.382 -0.1372 -0.6122 -0.9253 22272TIP3 H231922 2.510 10.719 12.266 0.9245 -1.3969 -1.4718 22273TIP3 OH231923 9.214 5.154 0.184 -0.0931 0.1149 0.6951 22273TIP3 H131924 9.267 5.214 0.236 -2.0971 -0.5963 3.8492 22273TIP3 H231925 9.271 5.079 0.167 0.9252 0.8034 1.0155 22274TIP3 OH231926 4.212 7.036 10.102 0.3861 -0.1274 0.2050 22274TIP3 H131927 4.292 7.082 10.076 -0.5683 1.1215 -0.6844 22274TIP3 H231928 4.177 7.088 10.174 -1.3037 1.3322 -1.5489 22275TIP3 OH231929 1.649 1.582 5.422 -0.4319 -0.1820 -0.1373 22275TIP3 H131930 1.659 1.641 5.497 3.1343 -1.1705 0.3705 22275TIP3 H231931 1.639 1.640 5.347 -1.1500 0.9108 0.7669 22276TIP3 OH231932 0.363 1.338 4.252 0.0501 0.0619 0.1704 22276TIP3 H131933 0.353 1.311 4.160 0.3281 -2.0070 0.6917 22276TIP3 H231934 0.277 1.323 4.291 0.3354 -0.5502 0.5821 22277TIP3 OH231935 1.764 7.230 13.409 0.3149 -0.6114 -0.0836 22277TIP3 H131936 1.790 7.187 13.491 0.8886 -0.6743 -0.2936 22277TIP3 H231937 1.836 7.211 13.349 0.0202 -0.3377 -0.5217 22278TIP3 OH231938 6.132 12.154 11.606 0.8723 -0.7078 0.0174 22278TIP3 H131939 6.085 12.154 11.523 -1.3822 -0.6297 1.1946 22278TIP3 H231940 6.145 12.061 11.626 0.3165 -0.7687 0.1241 22279TIP3 OH231941 8.023 3.518 4.530 -0.0570 0.8974 0.1191 22279TIP3 H131942 8.116 3.532 4.513 0.0531 0.2416 0.1496 22279TIP3 H231943 7.979 3.556 4.454 0.2647 0.7481 -0.1440 22280TIP3 OH231944 0.972 4.464 4.506 0.2752 -0.0438 0.3396 22280TIP3 H131945 0.991 4.378 4.469 0.4180 0.6681 -1.3525 22280TIP3 H231946 0.878 4.463 4.522 0.2078 -0.3761 -0.0724 22281TIP3 OH231947 2.809 12.145 9.383 -0.3300 -0.1105 -0.4452 22281TIP3 H131948 2.814 12.107 9.471 -1.2330 -0.2757 -0.4542 22281TIP3 H231949 2.854 12.083 9.327 -0.6463 -0.5165 -0.2520 22282TIP3 OH231950 3.019 5.640 10.696 -0.0377 -0.2550 0.6851 22282TIP3 H131951 2.957 5.679 10.758 -0.6373 0.3381 -0.2643 22282TIP3 H231952 3.031 5.707 10.629 1.9294 -0.2184 1.0201 22283TIP3 OH231953 5.745 2.263 14.213 -0.0445 0.3547 -0.0437 22283TIP3 H131954 5.675 2.201 14.193 1.5214 -1.0095 -1.6657 22283TIP3 H231955 5.797 2.219 0.047 1.2986 -0.3448 -1.4849 22284TIP3 OH231956 10.112 9.330 1.409 0.1315 -0.3241 -0.6526 22284TIP3 H131957 10.099 9.378 1.491 0.0030 2.1921 -2.0228 22284TIP3 H231958 10.034 9.275 1.400 -0.5691 0.5028 0.1984 22285TIP3 OH231959 10.036 4.244 1.636 0.3306 -0.1424 0.2005 22285TIP3 H131960 10.076 4.330 1.646 2.4096 -1.0580 0.2897 22285TIP3 H231961 9.958 4.260 1.583 1.5750 1.5658 -1.2566 22286TIP3 OH231962 9.944 10.916 11.317 -0.5602 0.1384 0.3355 22286TIP3 H131963 9.998 10.959 11.251 0.9529 -1.8323 0.1786 22286TIP3 H231964 9.995 10.922 11.398 -0.3720 -1.1650 0.3392 22287TIP3 OH231965 3.938 2.474 9.734 -0.3418 0.0581 0.4661 22287TIP3 H131966 3.956 2.467 9.828 0.9457 -1.9502 0.1143 22287TIP3 H231967 3.878 2.402 9.715 2.0775 -1.7720 -0.7979 22288TIP3 OH231968 3.836 0.810 13.279 -0.0847 -0.7387 0.1165 22288TIP3 H131969 3.890 0.845 13.350 1.9090 -0.3405 -1.5318 22288TIP3 H231970 3.795 0.886 13.239 0.2450 -0.7744 -0.2955 22289TIP3 OH231971 7.514 4.885 13.049 0.2053 0.2142 0.6853 22289TIP3 H131972 7.471 4.943 12.986 2.3920 1.0166 -0.2066 22289TIP3 H231973 7.481 4.798 13.029 -0.6740 0.7342 -0.2136 22290TIP3 OH231974 5.200 0.418 3.147 -0.4407 -0.0940 -0.0268 22290TIP3 H131975 5.203 0.396 3.054 -0.0677 -0.6979 0.1198 22290TIP3 H231976 5.258 0.354 3.188 0.3344 0.9074 0.4766 22291TIP3 OH231977 6.163 3.640 3.919 0.0924 0.4980 0.1047 22291TIP3 H131978 6.193 3.551 3.899 -1.5345 0.1615 -1.0241 22291TIP3 H231979 6.104 3.662 3.847 -3.2269 0.6940 2.6788 22292TIP3 OH231980 5.342 4.697 9.447 0.1845 0.1603 -0.3733 22292TIP3 H131981 5.323 4.770 9.388 0.6306 0.8626 0.3302 22292TIP3 H231982 5.436 4.701 9.461 0.1191 -0.1480 0.1940 22293TIP3 OH231983 0.726 11.872 5.860 0.8873 -0.2537 0.3271 22293TIP3 H131984 0.669 11.947 5.847 0.6287 -0.7909 -2.2952 22293TIP3 H231985 0.811 11.900 5.826 0.8248 -1.0547 -0.5526 22294TIP3 OH231986 9.596 4.183 12.386 -0.1409 -0.0399 0.2096 22294TIP3 H131987 9.535 4.114 12.413 -0.6542 -0.9153 -2.7624 22294TIP3 H231988 9.681 4.154 12.419 -0.9243 0.0062 2.4063 22295TIP3 OH231989 9.096 7.773 3.353 0.4230 0.2605 -0.5749 22295TIP3 H131990 9.177 7.809 3.389 0.4482 1.2331 -1.5572 22295TIP3 H231991 9.054 7.847 3.309 0.1070 -0.7399 -2.0190 22296TIP3 OH231992 1.830 7.693 12.360 0.3551 -0.0140 0.9291 22296TIP3 H131993 1.925 7.698 12.358 0.5027 -1.8977 1.1096 22296TIP3 H231994 1.805 7.736 12.442 0.7602 3.0520 -0.4244 22297TIP3 OH231995 9.723 1.459 14.023 0.2902 -0.1117 0.0096 22297TIP3 H131996 9.652 1.510 14.062 -1.4793 -1.0839 -1.7977 22297TIP3 H231997 9.721 1.481 13.930 1.4840 -1.1695 -0.2960 22298TIP3 OH231998 0.913 8.366 4.703 -0.1754 -0.0237 0.0999 22298TIP3 H131999 0.952 8.453 4.703 -1.4830 0.6063 1.6647 22298TIP3 H232000 0.948 8.323 4.781 -1.1780 -0.1076 0.5170 22299TIP3 OH232001 6.373 9.009 13.938 0.2781 0.0281 0.0686 22299TIP3 H132002 6.338 9.021 13.850 1.1118 2.8612 0.0237 22299TIP3 H232003 6.328 9.074 13.992 0.4466 -1.0300 1.5709 22300TIP3 OH232004 5.244 1.187 12.702 0.0200 0.5164 -0.1944 22300TIP3 H132005 5.210 1.262 12.655 -1.6379 -0.3008 -0.3890 22300TIP3 H232006 5.226 1.206 12.794 -1.8424 -0.2630 -0.3502 22301TIP3 OH232007 5.003 10.941 3.888 0.4243 -0.0126 -0.2433 22301TIP3 H132008 4.929 10.983 3.844 0.4972 0.0784 -0.2780 22301TIP3 H232009 5.008 10.985 3.973 -0.4287 -0.9472 0.3186 22302TIP3 OH232010 1.965 2.856 12.920 0.2201 0.1523 -0.1064 22302TIP3 H132011 1.942 2.797 12.992 -0.1196 0.7229 0.2540 22302TIP3 H232012 1.901 2.835 12.851 0.2605 -0.0769 -0.0761 22303TIP3 OH232013 9.698 4.766 12.366 -0.7334 0.3315 0.3751 22303TIP3 H132014 9.759 4.752 12.293 1.0157 0.7219 1.7002 22303TIP3 H232015 9.694 4.680 12.409 -2.5584 -0.1814 -0.6870 22304TIP3 OH232016 10.566 5.502 4.169 0.1716 0.3489 -0.4845 22304TIP3 H132017 10.572 5.409 4.147 -0.9404 -0.5944 2.6868 22304TIP3 H232018 10.484 5.510 4.217 0.5268 2.8665 -0.1839 22305TIP3 OH232019 6.094 1.460 4.203 0.2545 0.1538 -0.4457 22305TIP3 H132020 6.014 1.491 4.245 0.3627 1.6892 -1.2946 22305TIP3 H232021 6.142 1.415 4.273 0.0002 1.8141 0.8641 22306TIP3 OH232022 6.086 1.266 13.053 -0.4645 0.5346 0.1114 22306TIP3 H132023 5.996 1.242 13.075 -0.3530 -0.5698 -0.5427 22306TIP3 H232024 6.120 1.190 13.005 0.5288 1.2879 -0.4262 22307TIP3 OH232025 6.396 3.866 4.768 0.1694 -0.4445 -0.6342 22307TIP3 H132026 6.322 3.822 4.809 0.5388 -0.9171 -0.4683 22307TIP3 H232027 6.466 3.862 4.833 0.7122 -1.0568 -1.2382 22308TIP3 OH232028 8.215 2.751 3.150 -0.2712 0.1070 0.5292 22308TIP3 H132029 8.310 2.745 3.142 -0.0782 0.1422 2.3346 22308TIP3 H232030 8.190 2.820 3.089 0.9835 0.7698 0.7220 22309TIP3 OH232031 6.338 11.624 5.637 -0.1286 0.1214 0.6315 22309TIP3 H132032 6.431 11.609 5.657 0.3413 -0.7837 -1.7886 22309TIP3 H232033 6.291 11.566 5.697 0.9149 -0.0477 1.3158 22310TIP3 OH232034 5.615 0.644 13.604 0.5357 -0.2890 -0.2088 22310TIP3 H132035 5.670 0.600 13.668 3.2301 -0.5587 -2.5086 22310TIP3 H232036 5.556 0.576 13.572 -0.9592 -0.1122 1.9587 22311TIP3 OH232037 7.649 4.404 11.620 0.4354 0.1801 -0.1090 22311TIP3 H132038 7.589 4.471 11.586 1.9504 1.3039 -0.6657 22311TIP3 H232039 7.636 4.407 11.715 -0.1214 0.6538 -0.1897 22312TIP3 OH232040 7.272 8.701 10.243 0.3000 0.7353 -0.3603 22312TIP3 H132041 7.202 8.713 10.180 -1.9422 -2.2514 1.2939 22312TIP3 H232042 7.240 8.741 10.324 1.3109 0.9203 -0.0316 22313TIP3 OH232043 8.667 1.130 4.321 0.7719 0.1492 -0.2612 22313TIP3 H132044 8.666 1.036 4.339 0.3124 0.2478 0.2798 22313TIP3 H232045 8.703 1.138 4.233 1.4840 -0.4854 -0.0372 22314TIP3 OH232046 5.943 6.827 4.224 0.4875 0.4039 0.2585 22314TIP3 H132047 6.023 6.814 4.173 -0.4824 -1.3296 -0.8923 22314TIP3 H232048 5.879 6.862 4.161 -0.9066 -2.3284 0.0205 22315TIP3 OH232049 3.332 12.237 2.388 -0.0605 0.0550 -0.7006 22315TIP3 H132050 3.269 12.164 2.388 0.9262 -0.8931 1.5698 22315TIP3 H232051 3.416 12.195 2.371 0.4108 0.7918 -0.2191 22316TIP3 OH232052 11.768 1.201 1.167 -0.1890 0.5823 -0.0614 22316TIP3 H132053 11.745 1.191 1.259 1.2482 -1.0952 0.1662 22316TIP3 H232054 11.751 1.115 1.128 0.1766 0.9795 -1.1333 22317TIP3 OH232055 12.104 11.799 9.910 -0.1241 -0.2480 -0.3664 22317TIP3 H132056 12.163 11.743 9.960 1.4572 1.1703 -0.5416 22317TIP3 H232057 12.138 11.796 9.821 0.2279 1.2470 -0.3074 22318TIP3 OH232058 2.627 11.933 5.140 -0.4978 0.3663 0.2866 22318TIP3 H132059 2.655 11.842 5.149 -0.8481 0.3109 0.8595 22318TIP3 H232060 2.621 11.965 5.230 -2.8531 0.2024 0.2433 22319TIP3 OH232061 1.375 3.312 9.432 0.5477 0.0450 0.1991 22319TIP3 H132062 1.357 3.336 9.523 1.4741 -1.0664 0.7029 22319TIP3 H232063 1.350 3.220 9.426 0.6729 0.0574 -0.6300 22320TIP3 OH232064 7.107 8.335 10.753 0.0184 0.3081 0.1340 22320TIP3 H132065 7.093 8.413 10.808 -0.5993 0.1701 0.1839 22320TIP3 H232066 7.019 8.311 10.723 -0.2805 -2.3011 2.7239 22321TIP3 OH232067 5.280 8.928 1.835 -0.1553 0.4069 -0.3793 22321TIP3 H132068 5.283 8.894 1.925 -0.1897 0.6829 -0.2748 22321TIP3 H232069 5.344 8.999 1.834 -0.2063 0.4512 -0.5545 22322TIP3 OH232070 7.391 1.545 3.421 -0.5435 0.0562 -0.4124 22322TIP3 H132071 7.297 1.526 3.424 -0.3178 -1.1255 -0.2800 22322TIP3 H232072 7.411 1.553 3.327 -0.7676 0.2408 -0.4430 22323TIP3 OH232073 1.368 7.100 0.464 0.3133 0.1234 -0.2405 22323TIP3 H132074 1.401 7.018 0.500 -0.3730 -0.5417 -1.1031 22323TIP3 H232075 1.392 7.166 0.530 0.0967 -0.8879 0.8869 22324TIP3 OH232076 7.694 1.630 4.873 0.2900 -0.5942 0.9433 22324TIP3 H132077 7.604 1.597 4.863 0.6006 -1.2849 0.2490 22324TIP3 H232078 7.717 1.611 4.964 -0.0464 -1.0064 0.9449 22325TIP3 OH232079 11.689 7.080 10.887 0.2886 0.0128 0.3866 22325TIP3 H132080 11.762 7.022 10.867 -0.6013 -1.9021 2.3663 22325TIP3 H232081 11.620 7.054 10.826 -0.1903 -1.2492 1.4273 22326TIP3 OH232082 11.620 3.265 10.956 -0.7030 0.1889 -0.2382 22326TIP3 H132083 11.595 3.190 11.009 -2.6503 -0.6235 -2.1484 22326TIP3 H232084 11.706 3.292 10.991 -0.9382 -1.5395 1.8828 22327TIP3 OH232085 6.680 0.389 4.925 -0.0256 -0.2809 -0.4590 22327TIP3 H132086 6.649 0.371 5.013 -0.8309 -1.3988 -0.9484 22327TIP3 H232087 6.605 0.371 4.868 0.0037 1.8909 -1.2742 22328TIP3 OH232088 7.975 0.040 1.405 -0.3263 -0.2584 0.0371 22328TIP3 H132089 7.961 0.135 1.407 0.0645 -0.2019 0.6441 22328TIP3 H232090 8.071 0.031 1.411 -0.4218 -0.7029 1.0126 22329TIP3 OH232091 8.227 1.084 11.185 -0.6200 -0.4718 -0.1940 22329TIP3 H132092 8.150 1.100 11.130 -1.7568 -0.6908 1.2800 22329TIP3 H232093 8.295 1.057 11.123 -1.2109 1.3530 -1.7301 22330TIP3 OH232094 10.554 5.706 1.849 -0.1318 0.1815 0.4220 22330TIP3 H132095 10.542 5.733 1.940 -0.3075 -0.4361 0.5866 22330TIP3 H232096 10.548 5.787 1.799 1.9097 0.8159 1.1122 22331TIP3 OH232097 3.238 4.102 0.716 -0.3137 0.4151 0.3075 22331TIP3 H132098 3.175 4.061 0.774 -0.3616 2.1563 1.5823 22331TIP3 H232099 3.323 4.086 0.757 0.5216 -3.6730 -2.4251 22332TIP3 OH232100 8.915 4.192 1.139 0.0067 -0.0827 0.8863 22332TIP3 H132101 8.881 4.102 1.141 -1.4691 0.3209 -1.5751 22332TIP3 H232102 8.988 4.189 1.077 -1.2421 0.6939 -0.7066 22333TIP3 OH232103 1.692 1.972 4.996 -0.3039 0.0370 0.1795 22333TIP3 H132104 1.781 2.002 5.014 -0.5229 0.3968 0.6758 22333TIP3 H232105 1.678 1.900 5.057 -0.4298 0.1285 0.2600 22334TIP3 OH232106 0.859 8.871 5.365 -0.2897 -0.0295 -0.3847 22334TIP3 H132107 0.780 8.918 5.339 -0.5880 0.0506 0.6336 22334TIP3 H232108 0.914 8.872 5.287 0.2835 3.1456 -0.0868 22335TIP3 OH232109 9.052 8.747 8.991 0.1923 -0.3801 -0.1755 22335TIP3 H132110 9.041 8.841 9.004 -2.2588 -0.5054 -0.8650 22335TIP3 H232111 9.109 8.720 9.063 -0.2813 1.3972 0.9379 22336TIP3 OH232112 4.322 6.132 12.009 -0.0197 -0.0776 0.4153 22336TIP3 H132113 4.339 6.217 12.050 0.1571 0.6172 -1.0457 22336TIP3 H232114 4.236 6.142 11.968 0.7154 -0.0071 -1.1817 22337TIP3 OH232115 3.378 1.718 10.324 0.7071 0.4841 0.5263 22337TIP3 H132116 3.366 1.683 10.235 1.2691 3.1172 -0.6952 22337TIP3 H232117 3.431 1.653 10.369 1.8163 -0.2010 -1.6197 22338TIP3 OH232118 2.414 9.390 1.832 0.3394 0.1958 0.0353 22338TIP3 H132119 2.329 9.425 1.858 -1.2071 -2.9208 -0.2985 22338TIP3 H232120 2.448 9.349 1.912 -1.0440 -3.0931 -0.8940 22339TIP3 OH232121 3.677 8.187 12.545 0.0261 0.3764 0.0467 22339TIP3 H132122 3.615 8.231 12.486 1.0046 1.1803 -0.4121 22339TIP3 H232123 3.658 8.224 12.631 0.0025 0.7814 -0.1266 22340TIP3 OH232124 4.873 2.406 8.828 0.8759 0.3552 -0.3594 22340TIP3 H132125 4.909 2.419 8.740 1.2159 4.8242 0.1968 22340TIP3 H232126 4.946 2.375 8.880 0.8567 -1.6191 -1.4110 22341TIP3 OH232127 11.484 7.956 12.055 -0.2537 0.1770 0.0470 22341TIP3 H132128 11.460 7.966 11.963 -0.5862 -0.7686 0.0224 22341TIP3 H232129 11.508 7.864 12.064 -0.0790 0.2942 0.8807 22342TIP3 OH232130 2.938 10.854 13.668 0.7879 -0.1417 0.3575 22342TIP3 H132131 2.858 10.811 13.696 1.5686 -0.6516 1.8976 22342TIP3 H232132 2.914 10.900 13.588 -0.5725 -1.7667 -0.2177 22343TIP3 OH232133 10.089 0.743 13.057 0.0912 -0.3109 -0.0355 22343TIP3 H132134 10.122 0.709 12.974 -1.8250 -1.0358 -0.5686 22343TIP3 H232135 10.083 0.666 13.114 1.1126 0.1336 0.7040 22344TIP3 OH232136 5.906 7.911 11.021 -0.2839 0.0102 -0.6253 22344TIP3 H132137 5.896 7.886 10.929 1.0651 -0.0862 -0.7765 22344TIP3 H232138 5.832 7.870 11.065 -0.0280 -1.3686 -1.4159 22345TIP3 OH232139 1.464 3.020 2.701 0.4473 -0.7085 0.1610 22345TIP3 H132140 1.539 2.962 2.710 -0.1428 -1.5514 -0.1590 22345TIP3 H232141 1.390 2.968 2.733 -0.0198 0.0799 0.4124 22346TIP3 OH232142 5.274 3.367 11.836 -0.0785 0.1124 0.3744 22346TIP3 H132143 5.261 3.328 11.750 -1.1417 -0.3015 0.7154 22346TIP3 H232144 5.260 3.296 11.898 1.3234 0.2420 0.8907 22347TIP3 OH232145 7.306 1.276 4.929 0.0802 -0.1292 0.0452 22347TIP3 H132146 7.241 1.345 4.918 -0.5016 -0.2913 2.0911 22347TIP3 H232147 7.361 1.307 5.001 -0.1930 -1.7649 0.9981 22348TIP3 OH232148 7.215 12.186 10.729 0.3108 -0.4203 0.0322 22348TIP3 H132149 7.233 12.138 10.810 2.3870 2.2454 1.3291 22348TIP3 H232150 7.133 12.233 10.747 0.8433 0.2808 0.7042 22349TIP3 OH232151 6.910 11.150 5.785 -0.2216 -0.0121 0.5056 22349TIP3 H132152 6.958 11.179 5.862 1.4215 -0.2865 -0.3604 22349TIP3 H232153 6.859 11.076 5.815 -0.5314 0.6191 1.5912 22350TIP3 OH232154 0.696 2.960 4.910 -0.5870 -0.2002 -0.0272 22350TIP3 H132155 0.764 2.897 4.888 -0.9028 -0.5672 0.0286 22350TIP3 H232156 0.696 2.964 5.005 -0.0954 0.4115 -0.0531 22351TIP3 OH232157 8.110 11.455 12.704 0.4474 -0.2607 0.0848 22351TIP3 H132158 8.136 11.380 12.651 0.1686 -1.6072 1.7638 22351TIP3 H232159 8.181 11.467 12.766 0.6219 1.0853 -0.3397 22352TIP3 OH232160 11.228 5.051 1.256 -0.6660 -0.1100 -0.5924 22352TIP3 H132161 11.223 5.006 1.341 -0.8925 1.5621 0.3101 22352TIP3 H232162 11.311 5.021 1.219 -0.8746 -1.3756 -0.0912 22353TIP3 OH232163 0.825 4.045 1.053 0.2538 0.6359 0.3423 22353TIP3 H132164 0.745 4.041 1.106 -0.1363 -1.1713 -0.2962 22353TIP3 H232165 0.816 4.124 1.001 -0.1595 1.5291 1.7167 22354TIP3 OH232166 3.968 2.199 4.522 -0.4232 -0.3921 -0.0330 22354TIP3 H132167 3.917 2.120 4.507 -1.6232 0.6175 -1.5764 22354TIP3 H232168 4.029 2.203 4.448 1.9154 -1.4907 1.6838 22355TIP3 OH232169 10.652 11.394 10.242 0.4665 -0.2353 -0.2980 22355TIP3 H132170 10.595 11.468 10.224 -0.3076 -0.3753 1.3641 22355TIP3 H232171 10.741 11.428 10.232 0.1076 0.5117 -0.9982 22356TIP3 OH232172 11.428 2.481 5.054 -0.0524 -0.8522 -0.2254 22356TIP3 H132173 11.408 2.415 5.120 -0.6723 -0.5740 -0.1277 22356TIP3 H232174 11.359 2.546 5.064 0.0201 -0.6603 -0.9494 22357TIP3 OH232175 0.541 9.348 11.849 0.0334 0.5757 -0.0923 22357TIP3 H132176 0.530 9.280 11.783 1.3214 0.0691 0.1795 22357TIP3 H232177 0.584 9.420 11.803 1.0714 0.1632 0.1960 22358TIP3 OH232178 6.355 7.443 1.629 0.0386 -0.0593 0.3783 22358TIP3 H132179 6.418 7.515 1.640 -0.8182 0.7984 -0.1984 22358TIP3 H232180 6.312 7.435 1.714 -0.5079 0.7490 0.1893 22359TIP3 OH232181 11.343 11.481 13.079 -0.6588 -0.6441 0.5191 22359TIP3 H132182 11.248 11.471 13.088 -0.5747 -1.9567 0.2344 22359TIP3 H232183 11.377 11.392 13.087 0.7848 0.0378 2.9186 22360TIP3 OH232184 12.167 9.689 11.377 -0.8060 -0.0420 0.3405 22360TIP3 H132185 12.120 9.744 11.439 -1.3259 0.0391 -0.1217 22360TIP3 H232186 12.164 9.737 11.294 -1.1856 -0.7068 -0.0463 22361TIP3 OH232187 10.529 6.678 9.555 0.0728 -0.4282 0.5824 22361TIP3 H132188 10.588 6.753 9.566 -1.5418 0.8857 0.6346 22361TIP3 H232189 10.552 6.642 9.469 -0.1366 1.0830 -0.1356 22362TIP3 OH232190 11.965 4.327 10.964 -0.2746 0.3437 0.0669 22362TIP3 H132191 12.012 4.247 10.987 -1.5049 -0.1418 1.0554 22362TIP3 H232192 12.005 4.395 11.018 1.1418 0.5507 -1.1744 22363TIP3 OH232193 11.679 12.008 13.505 0.8713 0.0393 0.0557 22363TIP3 H132194 11.660 12.102 13.497 0.5533 0.0538 0.8411 22363TIP3 H232195 11.758 12.004 13.559 0.8588 -0.1446 0.0610 22364TIP3 OH232196 2.674 10.958 12.610 0.0960 0.1914 0.5284 22364TIP3 H132197 2.667 11.053 12.610 2.2885 0.4152 -0.1514 22364TIP3 H232198 2.588 10.927 12.639 0.0566 2.4006 3.2001 22365TIP3 OH232199 3.734 6.795 12.450 0.1548 -0.0185 0.3041 22365TIP3 H132200 3.789 6.844 12.511 0.3599 1.2260 -0.8183 22365TIP3 H232201 3.795 6.735 12.406 0.2489 -0.0160 0.4308 22366TIP3 OH232202 2.222 7.817 13.803 -0.5157 0.2817 -0.0888 22366TIP3 H132203 2.313 7.843 13.788 -0.7636 1.5036 0.4240 22366TIP3 H232204 2.217 7.802 13.898 -0.6522 -0.6319 -0.2290 22367TIP3 OH232205 7.467 8.799 10.656 0.4883 -0.2137 -0.3651 22367TIP3 H132206 7.445 8.731 10.720 0.7756 2.4757 2.8830 22367TIP3 H232207 7.410 8.872 10.680 2.0210 1.5823 -1.9540 22368TIP3 OH232208 10.359 12.033 4.382 -0.0621 -0.3121 -0.4542 22368TIP3 H132209 10.447 11.994 4.378 0.7697 1.2746 0.9779 22368TIP3 H232210 10.372 12.122 4.349 -1.1553 -0.0813 -0.2715 22369TIP3 OH232211 4.944 4.028 0.851 -0.8376 -0.4840 0.4130 22369TIP3 H132212 4.905 4.078 0.779 -0.0842 -1.2608 -0.5575 22369TIP3 H232213 5.038 4.036 0.838 -0.7053 -1.6298 0.6264 22370TIP3 OH232214 7.889 6.298 11.973 0.2482 -0.3480 -0.2389 22370TIP3 H132215 7.971 6.249 11.966 0.7244 0.3559 0.3157 22370TIP3 H232216 7.906 6.379 11.926 -0.3188 -0.4189 -0.5819 22371TIP3 OH232217 3.248 10.138 1.305 -0.7003 0.2607 -0.0149 22371TIP3 H132218 3.325 10.103 1.259 -1.2989 0.4130 -1.1824 22371TIP3 H232219 3.282 10.213 1.355 0.2267 -0.7525 0.9367 22372TIP3 OH232220 8.543 8.490 0.539 0.1083 0.2567 -0.4716 22372TIP3 H132221 8.542 8.519 0.630 2.1500 1.6035 -0.8013 22372TIP3 H232222 8.559 8.570 0.489 -0.7071 -0.5060 -2.0057 22373TIP3 OH232223 5.383 7.446 2.515 -0.2632 -0.0794 -0.0265 22373TIP3 H132224 5.469 7.472 2.546 -0.1360 -0.7404 0.2056 22373TIP3 H232225 5.350 7.521 2.465 0.0071 0.5561 0.7519 22374TIP3 OH232226 5.762 9.068 10.383 0.8236 0.0937 0.0613 22374TIP3 H132227 5.747 9.131 10.454 -3.1109 -0.6692 0.0799 22374TIP3 H232228 5.845 9.025 10.407 1.2124 1.9598 2.5154 22375TIP3 OH232229 9.359 8.269 0.575 0.4831 0.3998 0.5501 22375TIP3 H132230 9.402 8.310 0.499 -0.1134 0.9313 0.4939 22375TIP3 H232231 9.401 8.308 0.651 0.0581 0.9679 0.4951 22376TIP3 OH232232 1.936 3.088 14.183 -0.7813 -0.2543 0.2257 22376TIP3 H132233 1.846 3.093 14.215 -1.3136 -0.7012 -1.1505 22376TIP3 H232234 1.940 3.004 14.136 0.1537 0.0910 -0.3355 22377TIP3 OH232235 4.434 6.921 2.874 -0.3036 0.6406 -0.6497 22377TIP3 H132236 4.490 6.882 2.940 -0.3590 -0.8329 -1.4321 22377TIP3 H232237 4.430 7.014 2.898 -1.2223 -0.0072 2.0258 22378TIP3 OH232238 1.163 7.267 12.870 0.3174 0.1547 -0.0868 22378TIP3 H132239 1.094 7.264 12.937 -1.1519 0.9114 -1.5106 22378TIP3 H232240 1.215 7.343 12.893 1.5289 -1.1369 1.7419 22379TIP3 OH232241 9.720 4.296 13.355 -0.7043 0.5707 -0.3016 22379TIP3 H132242 9.721 4.376 13.408 0.4472 0.8301 -0.6992 22379TIP3 H232243 9.641 4.305 13.301 0.4673 2.4391 -1.8245 22380TIP3 OH232244 3.458 4.501 0.701 -0.4213 -0.1847 0.9313 22380TIP3 H132245 3.364 4.487 0.709 -0.4774 -0.8729 -0.5749 22380TIP3 H232246 3.496 4.414 0.704 0.0851 0.0196 0.6793 22381TIP3 OH232247 10.262 4.889 13.800 -0.0372 0.4717 -0.0316 22381TIP3 H132248 10.265 4.814 13.741 -0.8521 1.1404 -0.9516 22381TIP3 H232249 10.332 4.947 13.770 -0.2796 0.6905 -0.1822 22382TIP3 OH232250 10.075 10.240 14.214 -0.3395 0.3910 0.0785 22382TIP3 H132251 10.066 10.150 14.182 2.8794 0.7346 -2.2905 22382TIP3 H232252 10.119 10.231 0.065 -0.1464 -0.2689 -0.0879 22383TIP3 OH232253 10.351 2.223 8.797 0.4044 0.3757 0.4798 22383TIP3 H132254 10.322 2.284 8.729 -1.1177 0.4418 1.1484 22383TIP3 H232255 10.353 2.137 8.754 -1.5196 0.2531 0.5552 22384TIP3 OH232256 4.986 10.084 10.903 0.1164 0.2160 -0.0385 22384TIP3 H132257 4.991 9.989 10.915 -0.7651 0.2660 0.8439 22384TIP3 H232258 4.912 10.097 10.844 0.3631 0.3568 -0.3224 22385TIP3 OH232259 9.234 9.050 13.070 -0.4791 0.1267 0.1887 22385TIP3 H132260 9.252 9.075 12.980 -1.4334 -2.7988 -0.8930 22385TIP3 H232261 9.314 9.005 13.099 -0.8829 -0.6068 0.1597 22386TIP3 OH232262 7.093 11.161 5.081 -0.2293 0.0556 -0.2308 22386TIP3 H132263 7.107 11.214 5.003 0.4810 -1.0151 -0.8612 22386TIP3 H232264 7.172 11.173 5.134 0.3516 -1.0432 -0.8061 22387TIP3 OH232265 0.317 12.187 0.322 -0.4755 0.2186 -0.5087 22387TIP3 H132266 0.386 12.201 0.387 -0.0421 1.1777 -1.1521 22387TIP3 H232267 0.269 12.111 0.354 0.0012 0.4074 0.6988 22388TIP3 OH232268 6.673 9.043 13.559 -0.1892 -0.0647 -0.2250 22388TIP3 H132269 6.696 9.115 13.500 0.3100 -1.0704 -1.2829 22388TIP3 H232270 6.578 9.035 13.550 -0.1060 -0.2801 -0.9952 22389TIP3 OH232271 7.853 2.140 3.610 -0.3395 -0.3519 -0.3579 22389TIP3 H132272 7.909 2.119 3.535 -0.8905 0.3245 -0.9685 22389TIP3 H232273 7.912 2.178 3.675 0.1126 -0.7844 -0.5148 22390TIP3 OH232274 7.096 7.112 0.180 0.3056 -0.6986 0.2286 22390TIP3 H132275 7.131 7.201 0.180 -0.8016 -0.2417 0.3208 22390TIP3 H232276 7.165 7.058 0.217 1.7932 -0.2079 -1.6801 22391TIP3 OH232277 8.625 9.219 9.248 -0.4388 -0.0732 0.2776 22391TIP3 H132278 8.565 9.241 9.177 0.2890 1.0780 0.0002 22391TIP3 H232279 8.610 9.286 9.314 -0.7187 -0.8239 1.0031 22392TIP3 OH232280 3.383 11.535 0.194 0.4392 0.3004 -0.3993 22392TIP3 H132281 3.455 11.514 0.254 0.2341 -1.8000 -0.8243 22392TIP3 H232282 3.319 11.466 0.208 -1.0199 1.5154 -0.8492 22393TIP3 OH232283 4.044 10.711 1.531 0.6945 -0.2684 -0.2892 22393TIP3 H132284 4.001 10.640 1.482 1.2045 -0.6273 -0.2288 22393TIP3 H232285 4.122 10.732 1.479 1.4214 -0.8838 0.5200 22394TIP3 OH232286 0.965 2.752 10.604 -0.0536 -0.4769 0.0045 22394TIP3 H132287 0.988 2.720 10.516 -0.9896 -1.7157 0.1890 22394TIP3 H232288 0.978 2.847 10.598 -2.0756 -0.2258 -2.1379 22395TIP3 OH232289 0.512 11.681 9.281 -0.1452 -0.0509 -0.3826 22395TIP3 H132290 0.573 11.697 9.209 -1.5147 -1.7735 -2.0312 22395TIP3 H232291 0.516 11.587 9.296 1.0218 0.3798 2.7536 22396TIP3 OH232292 0.536 12.041 3.596 -0.0074 -0.0773 0.1329 22396TIP3 H132293 0.511 12.073 3.683 -3.0115 -1.3620 -0.1364 22396TIP3 H232294 0.606 12.100 3.568 -0.7319 1.9903 2.3473 22397TIP3 OH232295 1.035 9.931 10.745 0.3672 0.1404 0.3602 22397TIP3 H132296 0.973 9.858 10.738 -0.0313 0.6251 -2.7511 22397TIP3 H232297 1.121 9.890 10.738 0.1453 -0.0949 -1.4258 22398TIP3 OH232298 10.352 1.861 6.008 0.1157 -0.2232 -0.1779 22398TIP3 H132299 10.371 1.920 6.081 1.4717 -0.2262 -0.5093 22398TIP3 H232300 10.436 1.821 5.987 -0.6196 -1.6079 -0.5526 22399TIP3 OH232301 2.909 5.947 10.932 -0.4688 0.0634 -0.2082 22399TIP3 H132302 2.888 5.853 10.926 2.3249 -0.5742 -1.5583 22399TIP3 H232303 2.928 5.973 10.842 -0.5149 1.7799 0.2391 22400TIP3 OH232304 3.913 3.412 5.116 0.2015 -0.3621 -0.1140 22400TIP3 H132305 3.913 3.507 5.132 1.0535 -0.2742 -0.5662 22400TIP3 H232306 3.822 3.385 5.130 -0.2269 0.6577 -0.8323 22401TIP3 OH232307 8.508 1.456 4.325 0.4403 0.7049 -0.3417 22401TIP3 H132308 8.603 1.468 4.314 0.8448 -0.8117 1.1127 22401TIP3 H232309 8.488 1.378 4.273 -0.0299 1.0176 -0.6376 22402TIP3 OH232310 3.911 4.502 11.728 -0.1623 -0.0794 0.4096 22402TIP3 H132311 3.919 4.436 11.798 0.6316 -0.3722 0.0522 22402TIP3 H232312 3.902 4.451 11.648 1.7129 0.1959 -0.0238 22403TIP3 OH232313 10.014 2.757 0.536 -0.2308 0.2900 -0.2772 22403TIP3 H132314 10.000 2.677 0.485 -1.2209 0.3605 -0.1296 22403TIP3 H232315 9.930 2.773 0.580 0.6803 0.0133 1.6858 22404TIP3 OH232316 1.637 4.914 0.055 0.5527 0.7538 0.8316 22404TIP3 H132317 1.631 4.944 14.198 0.9295 0.0679 0.5680 22404TIP3 H232318 1.702 4.971 0.096 1.4365 0.1552 0.2785 22405TIP3 OH232319 4.562 1.547 11.611 -0.7299 -0.3011 0.1006 22405TIP3 H132320 4.516 1.630 11.626 -0.6161 -0.2310 0.0687 22405TIP3 H232321 4.581 1.515 11.699 -0.9885 -0.4150 0.1140 22406TIP3 OH232322 11.051 2.722 2.070 0.0386 -0.0320 -0.2294 22406TIP3 H132323 10.978 2.685 2.120 -0.5243 0.3075 -0.7938 22406TIP3 H232324 11.051 2.815 2.092 1.5021 -0.3321 1.2467 22407TIP3 OH232325 0.163 4.152 4.132 0.1848 -0.3000 0.2557 22407TIP3 H132326 0.164 4.100 4.213 -0.5663 -0.0774 0.4160 22407TIP3 H232327 0.081 4.129 4.090 -0.4071 1.1015 0.5705 22408TIP3 OH232328 10.782 5.633 3.699 0.1549 -0.6808 -0.1914 22408TIP3 H132329 10.762 5.669 3.786 -1.0201 0.0973 -0.7566 22408TIP3 H232330 10.718 5.563 3.687 -1.8023 1.1883 -1.6149 22409TIP3 OH232331 3.318 8.767 5.312 -0.5446 -0.2812 -0.1242 22409TIP3 H132332 3.359 8.681 5.319 -0.7771 -0.4137 -0.3792 22409TIP3 H232333 3.344 8.813 5.392 -2.1041 -1.3113 1.0296 22410TIP3 OH232334 4.773 1.353 9.588 0.2362 0.7275 0.2392 22410TIP3 H132335 4.794 1.426 9.529 1.0691 1.4598 1.4085 22410TIP3 H232336 4.805 1.275 9.542 0.6028 1.2453 -0.4006 22411TIP3 OH232337 4.223 10.309 10.586 -0.2711 -0.4339 -0.0452 22411TIP3 H132338 4.278 10.290 10.510 -1.1979 0.8265 -1.0765 22411TIP3 H232339 4.178 10.227 10.605 0.3597 -0.8977 -0.5284 22412TIP3 OH232340 0.637 2.258 4.277 0.8653 -0.2905 0.0208 22412TIP3 H132341 0.633 2.164 4.257 1.3310 -0.3110 0.0068 22412TIP3 H232342 0.729 2.273 4.298 1.2246 0.6057 -2.0748 22413TIP3 OH232343 1.551 8.464 9.490 0.0170 0.3759 -0.4749 22413TIP3 H132344 1.465 8.506 9.500 -0.9932 -1.1755 -2.0983 22413TIP3 H232345 1.597 8.521 9.428 -0.0251 0.9390 0.0006 22414TIP3 OH232346 1.524 10.286 10.502 0.3003 -0.3081 0.3513 22414TIP3 H132347 1.453 10.323 10.554 -0.3843 0.5137 -1.0884 22414TIP3 H232348 1.480 10.245 10.427 1.3188 0.5049 -0.7389 22415TIP3 OH232349 8.360 2.008 2.209 -0.1773 0.1278 0.1101 22415TIP3 H132350 8.415 2.009 2.130 -0.7587 -1.0287 -0.3396 22415TIP3 H232351 8.339 1.915 2.222 -1.0304 0.4288 0.9624 22416TIP3 OH232352 1.244 9.722 0.074 0.5844 -0.4131 0.1117 22416TIP3 H132353 1.224 9.675 14.227 1.4998 -1.6356 0.5688 22416TIP3 H232354 1.320 9.676 0.111 0.5551 0.4835 1.3706 22417TIP3 OH232355 10.088 3.558 12.508 -0.2337 0.0222 -0.3088 22417TIP3 H132356 10.077 3.629 12.445 -1.1816 0.6987 0.5851 22417TIP3 H232357 10.004 3.554 12.554 0.9646 0.7006 2.0815 22418TIP3 OH232358 7.000 10.715 12.887 0.1684 0.2883 0.0250 22418TIP3 H132359 6.933 10.782 12.902 -0.1337 -0.0586 0.2625 22418TIP3 H232360 6.975 10.643 12.946 0.9316 0.2793 0.3485 22419TIP3 OH232361 11.246 7.014 1.969 -0.3518 0.1926 0.3822 22419TIP3 H132362 11.303 7.000 2.045 0.2234 0.5459 0.0247 22419TIP3 H232363 11.240 7.109 1.961 -1.2177 0.1613 0.5723 22420TIP3 OH232364 7.866 5.186 13.389 -0.2563 -0.3711 0.1131 22420TIP3 H132365 7.794 5.129 13.365 0.0068 -0.8056 0.3461 22420TIP3 H232366 7.935 5.168 13.325 0.0338 -0.7268 0.5193 22421TIP3 OH232367 5.338 11.324 4.296 -0.6383 0.2593 -0.3451 22421TIP3 H132368 5.260 11.378 4.283 -1.7202 -1.5293 -1.7822 22421TIP3 H232369 5.324 11.283 4.381 -0.5322 1.0730 0.0731 22422TIP3 OH232370 5.053 3.073 10.262 0.0764 -0.2663 -0.0196 22422TIP3 H132371 5.127 3.134 10.259 0.0669 -0.3061 -1.6168 22422TIP3 H232372 5.081 2.999 10.209 -0.7924 -0.6579 0.0621 22423TIP3 OH232373 6.725 9.201 2.158 0.2182 -0.2941 -0.2960 22423TIP3 H132374 6.747 9.184 2.066 4.1699 0.4095 0.3158 22423TIP3 H232375 6.741 9.117 2.202 2.1311 0.2757 0.1962 22424TIP3 OH232376 1.084 2.174 1.780 -0.1625 -0.0888 0.0573 22424TIP3 H132377 1.096 2.219 1.864 -0.9355 1.1632 -0.4648 22424TIP3 H232378 1.151 2.213 1.723 -1.2477 0.9128 -0.5766 22425TIP3 OH232379 2.183 4.948 1.801 -0.5260 -0.0446 -0.5510 22425TIP3 H132380 2.267 4.927 1.841 -1.1816 -0.6784 0.5722 22425TIP3 H232381 2.205 4.992 1.720 0.8906 -0.4641 -0.4247 22426TIP3 OH232382 1.467 5.193 12.654 -0.1355 0.0270 0.4640 22426TIP3 H132383 1.558 5.209 12.678 0.0342 0.0523 -0.1811 22426TIP3 H232384 1.455 5.099 12.668 0.2734 -0.1563 -0.3729 22427TIP3 OH232385 1.638 9.035 12.829 -0.7436 0.5071 0.0902 22427TIP3 H132386 1.574 9.031 12.758 0.8304 2.5711 -1.5758 22427TIP3 H232387 1.710 8.978 12.799 -0.6268 0.3551 0.6561 22428TIP3 OH232388 4.502 2.540 8.806 -0.2451 0.6254 -0.7428 22428TIP3 H132389 4.556 2.617 8.789 0.2677 0.4325 -0.0549 22428TIP3 H232390 4.452 2.561 8.884 1.7842 -0.6364 1.0100 22429TIP3 OH232391 9.647 10.255 9.671 -0.1049 -0.6386 -0.1184 22429TIP3 H132392 9.623 10.324 9.733 -0.3982 -0.5882 -0.2864 22429TIP3 H232393 9.738 10.275 9.647 0.4794 -1.4307 1.3206 22430TIP3 OH232394 9.797 4.330 4.180 -0.2934 -0.4320 -0.5094 22430TIP3 H132395 9.840 4.244 4.172 0.9056 -0.0050 0.9715 22430TIP3 H232396 9.708 4.310 4.208 0.7125 -1.1577 2.4618 22431TIP3 OH232397 10.322 1.531 9.961 -0.5168 -0.0583 -0.0995 22431TIP3 H132398 10.231 1.550 9.985 -0.6844 -0.3015 -0.5172 22431TIP3 H232399 10.374 1.563 10.035 -1.1602 -2.8695 1.7284 22432TIP3 OH232400 8.453 10.361 5.177 -0.3315 0.0822 0.3673 22432TIP3 H132401 8.520 10.425 5.151 0.3406 -0.5883 0.4226 22432TIP3 H232402 8.372 10.412 5.182 0.2370 0.9801 0.6386 22433TIP3 OH232403 8.294 7.912 11.575 -0.3655 -0.0897 -0.1744 22433TIP3 H132404 8.246 7.874 11.649 -1.0318 -1.1531 -1.1189 22433TIP3 H232405 8.236 7.899 11.500 0.5451 0.4486 -0.9894 22434TIP3 OH232406 2.252 2.603 0.790 -0.0187 -0.1631 -0.3786 22434TIP3 H132407 2.221 2.690 0.815 -0.4733 0.4650 -2.8857 22434TIP3 H232408 2.329 2.619 0.736 -0.5067 -1.2436 -1.4645 22435TIP3 OH232409 9.009 4.216 3.666 -0.5581 -0.0159 0.2287 22435TIP3 H132410 9.011 4.174 3.580 -1.2081 -1.3600 0.8379 22435TIP3 H232411 8.918 4.206 3.695 -0.5176 1.0692 0.7735 22436TIP3 OH232412 7.375 10.483 4.913 -0.1110 -0.3343 0.1352 22436TIP3 H132413 7.442 10.531 4.865 -0.5263 0.8770 0.7297 22436TIP3 H232414 7.292 10.512 4.874 -0.4536 0.6463 1.5043 22437TIP3 OH232415 1.485 8.365 12.450 -0.4322 -0.4986 0.1808 22437TIP3 H132416 1.546 8.346 12.379 0.1097 -0.2168 0.5663 22437TIP3 H232417 1.406 8.397 12.406 0.7100 1.9716 -0.2321 22438TIP3 OH232418 3.804 1.920 3.872 -0.4732 0.0769 0.2876 22438TIP3 H132419 3.836 1.830 3.875 0.4934 0.4051 -0.0103 22438TIP3 H232420 3.712 1.913 3.900 0.0125 -0.7896 1.7529 22439TIP3 OH232421 10.908 1.862 1.174 0.2602 -0.1144 -0.2260 22439TIP3 H132422 10.852 1.939 1.165 0.0971 -0.2809 -0.6896 22439TIP3 H232423 10.997 1.895 1.158 0.3339 0.1952 0.7415 22440TIP3 OH232424 8.481 1.998 13.090 0.2516 -0.2117 0.7633 22440TIP3 H132425 8.430 2.058 13.036 0.0338 -1.0980 -0.0280 22440TIP3 H232426 8.572 2.025 13.076 0.2296 -0.6991 -0.3848 22441TIP3 OH232427 11.771 1.055 1.431 0.0961 0.6222 -0.0274 22441TIP3 H132428 11.804 0.968 1.410 -3.4818 -1.5270 2.1567 22441TIP3 H232429 11.813 1.078 1.513 1.1772 1.1220 -0.6938 22442TIP3 OH232430 5.595 7.165 2.886 0.2998 0.1356 0.3740 22442TIP3 H132431 5.520 7.203 2.840 1.1080 2.2335 0.6880 22442TIP3 H232432 5.598 7.212 2.969 2.0411 0.1965 0.3012 22443TIP3 OH232433 3.787 7.636 9.591 0.2527 -0.5042 0.3790 22443TIP3 H132434 3.775 7.542 9.598 -2.4843 -0.2926 -0.3311 22443TIP3 H232435 3.823 7.662 9.676 0.7453 -2.1242 0.6921 22444TIP3 OH232436 8.588 2.681 4.644 0.6430 -0.0656 0.7237 22444TIP3 H132437 8.610 2.750 4.582 -2.1512 -0.2409 -0.6555 22444TIP3 H232438 8.596 2.600 4.593 -1.6732 -0.2086 0.4736 22445TIP3 OH232439 9.738 7.383 3.149 -0.0676 0.6071 0.6015 22445TIP3 H132440 9.695 7.381 3.063 1.1046 1.9789 -0.0465 22445TIP3 H232441 9.796 7.307 3.149 -0.4450 0.3163 0.3849 22446TIP3 OH232442 10.095 12.047 2.639 -0.2638 0.3699 0.1641 22446TIP3 H132443 10.030 12.042 2.569 -0.2702 0.5782 0.1554 22446TIP3 H232444 10.146 11.966 2.629 0.7282 1.0922 -1.0740 22447TIP3 OH232445 3.143 1.213 9.642 0.0527 0.0515 -1.1501 22447TIP3 H132446 3.165 1.120 9.632 1.0602 0.0964 0.3135 22447TIP3 H232447 3.068 1.226 9.584 -1.5305 -2.2156 0.2123 22448TIP3 OH232448 8.094 2.221 9.538 0.0168 0.0584 -0.1650 22448TIP3 H132449 8.157 2.285 9.505 0.6606 -1.2897 -1.6970 22448TIP3 H232450 8.013 2.239 9.490 -0.2705 0.6574 0.5174 22449TIP3 OH232451 9.835 8.315 9.679 -0.0531 0.0574 0.7021 22449TIP3 H132452 9.921 8.298 9.717 0.3193 1.0500 0.3362 22449TIP3 H232453 9.849 8.310 9.585 -0.8689 -1.8914 0.6569 22450TIP3 OH232454 6.392 9.114 1.497 -0.2545 0.0515 -0.1015 22450TIP3 H132455 6.385 9.197 1.545 -0.7805 -0.6386 1.0614 22450TIP3 H232456 6.339 9.128 1.418 0.7921 1.2747 -0.6330 22451TIP3 OH232457 0.859 5.310 11.384 -0.2688 -0.3676 -0.6090 22451TIP3 H132458 0.809 5.254 11.444 -0.1280 -0.6974 -0.7918 22451TIP3 H232459 0.793 5.344 11.323 -0.4577 0.2140 -0.0849 22452TIP3 OH232460 0.100 2.283 14.036 0.0281 0.0958 0.0920 22452TIP3 H132461 0.156 2.219 14.080 1.9556 -0.2663 -2.6310 22452TIP3 H232462 0.057 2.233 13.966 0.5414 1.4458 -1.2511 22453TIP3 OH232463 1.652 2.677 14.100 0.1395 -0.1817 -0.2459 22453TIP3 H132464 1.744 2.697 14.115 0.2314 -0.8094 0.0476 22453TIP3 H232465 1.623 2.744 14.038 1.2334 -1.0292 -1.7228 22454TIP3 OH232466 7.234 4.295 11.699 0.5034 -0.1462 -0.2557 22454TIP3 H132467 7.278 4.209 11.703 0.8355 -0.0067 -0.8710 22454TIP3 H232468 7.267 4.341 11.777 1.3373 -0.1029 -0.6180 22455TIP3 OH232469 1.870 10.123 10.324 -0.0403 -0.0468 -0.2822 22455TIP3 H132470 1.929 10.191 10.292 1.7980 -1.1760 0.5408 22455TIP3 H232471 1.901 10.043 10.283 -1.3696 -0.6020 -0.2443 22456TIP3 OH232472 7.467 4.057 12.838 0.4910 -0.0116 -0.0450 22456TIP3 H132473 7.430 3.969 12.842 -1.8583 0.9104 -0.3431 22456TIP3 H232474 7.464 4.081 12.745 1.9705 0.0783 -0.0966 22457TIP3 OH232475 9.552 10.368 11.821 -0.1941 0.4563 0.0717 22457TIP3 H132476 9.482 10.319 11.777 -0.2578 -1.0452 1.7463 22457TIP3 H232477 9.507 10.443 11.860 -0.4161 0.8663 -0.9259 22458TIP3 OH232478 3.718 6.549 8.890 -0.5080 0.0421 0.2129 22458TIP3 H132479 3.668 6.598 8.825 0.4529 -0.2316 -0.7584 22458TIP3 H232480 3.809 6.560 8.864 -0.2522 -2.2512 -0.0671 22459TIP3 OH232481 7.016 4.829 3.527 0.1357 -0.1851 0.3183 22459TIP3 H132482 7.110 4.825 3.508 -0.0670 1.5171 -1.4486 22459TIP3 H232483 7.009 4.804 3.619 2.4143 0.4547 0.7407 22460TIP3 OH232484 10.369 11.219 2.697 -0.7839 -0.0682 0.0278 22460TIP3 H132485 10.324 11.259 2.623 0.5075 1.0102 -0.2160 22460TIP3 H232486 10.365 11.125 2.680 -1.5603 0.0942 -0.7664 22461TIP3 OH232487 9.127 9.830 4.460 -0.4651 0.0784 0.2373 22461TIP3 H132488 9.217 9.861 4.467 -1.3170 2.3702 2.4795 22461TIP3 H232489 9.074 9.909 4.468 -2.7219 -1.3534 0.1788 22462TIP3 OH232490 5.014 6.801 0.489 0.2154 0.5394 0.2157 22462TIP3 H132491 5.033 6.711 0.460 -1.1229 0.9469 -2.1825 22462TIP3 H232492 5.040 6.856 0.415 -3.6306 1.6643 -0.5120 22463TIP3 OH232493 0.381 12.049 14.095 -0.7920 0.7102 -0.0120 22463TIP3 H132494 0.394 12.107 14.169 -0.7718 -1.5063 1.8402 22463TIP3 H232495 0.349 12.106 14.025 0.3682 3.0828 1.2823 22464TIP3 OH232496 10.993 5.759 4.112 0.2349 -0.2409 0.1126 22464TIP3 H132497 11.055 5.814 4.161 -2.2248 1.0991 1.9642 22464TIP3 H232498 11.033 5.749 4.026 2.4845 1.4746 0.8524 22465TIP3 OH232499 11.590 12.213 13.980 -0.2602 0.4429 0.1808 22465TIP3 H132500 11.625 12.183 14.063 0.2363 -2.2420 -0.9048 22465TIP3 H232501 11.609 12.142 13.918 0.6648 2.8723 -2.5866 22466TIP3 OH232502 3.659 7.248 11.986 -0.3342 -0.1606 -0.4313 22466TIP3 H132503 3.613 7.332 11.978 1.4694 1.1260 1.6742 22466TIP3 H232504 3.685 7.244 12.078 0.0995 -2.8169 -0.6027 22467TIP3 OH232505 11.048 8.942 0.955 0.1919 0.2451 -0.0061 22467TIP3 H132506 11.143 8.948 0.943 0.5321 -2.5511 0.6064 22467TIP3 H232507 11.017 8.895 0.878 -0.7138 0.9464 -0.0957 22468TIP3 OH232508 8.115 4.847 1.145 0.6144 -0.4281 -0.6609 22468TIP3 H132509 8.084 4.759 1.121 1.3224 -0.9045 0.1138 22468TIP3 H232510 8.181 4.831 1.212 0.2758 0.7360 -0.0271 22469TIP3 OH232511 11.213 1.276 1.678 0.3734 -0.0962 0.0999 22469TIP3 H132512 11.239 1.366 1.658 -0.3157 0.3894 1.2715 22469TIP3 H232513 11.192 1.237 1.592 -0.7543 1.3268 -0.3144 22470TIP3 OH232514 8.245 3.814 0.228 0.8252 -0.1403 0.0892 22470TIP3 H132515 8.222 3.737 0.280 1.1554 0.1994 0.7577 22470TIP3 H232516 8.281 3.876 0.292 0.3506 0.6537 -0.3923 22471TIP3 OH232517 1.980 7.104 13.016 0.4676 -0.2009 -0.7418 22471TIP3 H132518 1.890 7.093 12.984 -0.4077 0.1704 1.4087 22471TIP3 H232519 1.971 7.106 13.111 2.9317 -1.5418 -0.4008 22472TIP3 OH232520 11.081 0.499 9.808 -0.2438 -0.1236 0.3202 22472TIP3 H132521 11.091 0.478 9.900 0.9415 -0.6257 0.1040 22472TIP3 H232522 10.997 0.545 9.802 -0.9762 -1.2633 1.4241 22473TIP3 OH232523 2.675 0.884 10.788 -0.0919 0.1117 -0.0034 22473TIP3 H132524 2.672 0.789 10.802 -0.0995 0.1007 -0.0776 22473TIP3 H232525 2.734 0.895 10.713 -2.5978 -0.0992 -2.1778 22474TIP3 OH232526 8.652 5.385 10.694 0.4696 -0.3016 -0.6880 22474TIP3 H132527 8.681 5.294 10.698 0.3578 -0.3753 -1.4492 22474TIP3 H232528 8.559 5.379 10.671 0.1186 -0.0290 0.5677 22475TIP3 OH232529 3.438 0.661 1.044 -0.0939 -0.1469 -0.2272 22475TIP3 H132530 3.473 0.748 1.061 -0.3053 0.2283 -1.5974 22475TIP3 H232531 3.496 0.602 1.092 1.6444 0.5621 -1.3732 22476TIP3 OH232532 10.113 2.939 0.740 0.6825 0.6087 -0.0542 22476TIP3 H132533 10.191 2.899 0.701 0.7722 0.2849 0.4596 22476TIP3 H232534 10.044 2.925 0.675 0.3467 -1.6813 0.7454 22477TIP3 OH232535 0.109 9.535 3.506 0.1234 0.2387 -0.0496 22477TIP3 H132536 0.016 9.542 3.524 0.2997 3.0160 0.1973 22477TIP3 H232537 0.151 9.581 3.578 1.5150 1.2751 -1.4559 22478TIP3 OH232538 1.485 7.309 12.750 0.3591 -0.3344 -0.1513 22478TIP3 H132539 1.402 7.355 12.769 0.5596 -0.0658 0.0892 22478TIP3 H232540 1.527 7.302 12.836 0.3075 -1.0217 -0.1777 22479TIP3 OH232541 9.940 11.307 11.683 0.1487 -0.1793 -0.0821 22479TIP3 H132542 9.984 11.392 11.672 1.9412 -1.1250 -0.5543 22479TIP3 H232543 10.006 11.251 11.722 -0.1311 -2.0720 -2.1382 22480TIP3 OH232544 2.829 8.054 0.927 0.0875 -0.0992 0.5033 22480TIP3 H132545 2.766 7.993 0.888 -0.7696 -0.6219 2.5338 22480TIP3 H232546 2.913 8.032 0.887 -0.4474 -1.6993 0.2093 22481TIP3 OH232547 0.157 4.481 0.144 -0.1254 -0.1287 -0.3231 22481TIP3 H132548 0.117 4.542 0.206 0.0774 0.1358 -0.4517 22481TIP3 H232549 0.092 4.411 0.134 -1.0456 0.8429 -1.3696 22482TIP3 OH232550 2.614 7.428 11.214 0.4203 0.0621 0.5922 22482TIP3 H132551 2.679 7.434 11.284 -0.4818 -0.1898 1.4678 22482TIP3 H232552 2.548 7.369 11.247 -0.5556 0.7582 -0.0522 22483TIP3 OH232553 4.287 7.016 1.553 0.0212 -0.1090 -0.1265 22483TIP3 H132554 4.230 6.979 1.621 -1.1587 0.8291 -0.5640 22483TIP3 H232555 4.275 6.958 1.478 0.0219 -0.1898 -0.0636 22484TIP3 OH232556 1.213 1.801 0.973 0.1861 -0.2627 0.4984 22484TIP3 H132557 1.132 1.822 0.925 -0.0133 -1.0535 0.4724 22484TIP3 H232558 1.274 1.772 0.905 0.7086 0.9023 0.4420 22485TIP3 OH232559 4.723 7.431 1.119 0.5256 -0.1995 0.3591 22485TIP3 H132560 4.710 7.525 1.108 0.3094 -0.3366 -0.6455 22485TIP3 H232561 4.693 7.413 1.208 -0.7547 0.4654 0.0881 22486TIP3 OH232562 3.505 8.496 0.505 -0.2535 0.1601 -0.5428 22486TIP3 H132563 3.590 8.454 0.517 -0.7422 -0.5803 0.5377 22486TIP3 H232564 3.460 8.482 0.589 -0.8937 1.8117 -0.5832 22487TIP3 OH232565 11.713 3.477 0.532 0.8257 -0.0607 0.1119 22487TIP3 H132566 11.774 3.484 0.605 1.4618 -1.6710 -0.2284 22487TIP3 H232567 11.727 3.557 0.481 1.4941 0.3371 0.9017 22488TIP3 OH232568 4.466 3.897 3.938 0.3002 0.1524 -0.2772 22488TIP3 H132569 4.435 3.857 3.856 -1.2504 -1.1274 0.8656 22488TIP3 H232570 4.550 3.855 3.954 0.9525 0.9145 -1.5229 22489TIP3 OH232571 11.979 5.981 3.336 -0.0673 0.1982 -0.1401 22489TIP3 H132572 12.064 6.018 3.359 0.9699 -1.0362 -1.7461 22489TIP3 H232573 11.931 5.976 3.418 2.0203 -0.5905 1.0957 22490TIP3 OH232574 9.169 1.741 13.900 0.4514 0.0306 -0.1125 22490TIP3 H132575 9.078 1.715 13.885 0.6524 -0.1245 -1.1412 22490TIP3 H232576 9.164 1.833 13.926 0.0535 0.2808 -1.0514 22491TIP3 OH232577 1.178 10.215 2.439 -0.5031 0.6118 -0.0083 22491TIP3 H132578 1.211 10.190 2.353 -0.0624 0.1972 0.2767 22491TIP3 H232579 1.215 10.302 2.455 1.4463 -0.2951 0.7954 22492TIP3 OH232580 3.740 7.647 0.295 0.0421 0.6001 0.1856 22492TIP3 H132581 3.790 7.643 0.213 1.3708 -0.7006 1.0177 22492TIP3 H232582 3.795 7.698 0.354 0.5006 -0.9592 1.1573 22493TIP3 OH232583 3.415 3.079 4.576 0.1207 0.1251 -0.2890 22493TIP3 H132584 3.393 3.005 4.633 0.6992 0.2700 0.1299 22493TIP3 H232585 3.506 3.099 4.597 -0.4854 2.0296 0.8058 22494TIP3 OH232586 2.258 7.725 9.463 0.1165 -0.0241 -0.0257 22494TIP3 H132587 2.192 7.658 9.445 0.1566 -0.4326 1.2558 22494TIP3 H232588 2.327 7.679 9.510 0.2651 0.8542 0.6382 22495TIP3 OH232589 10.331 8.011 12.114 0.1349 0.1441 -0.5754 22495TIP3 H132590 10.302 7.996 12.025 0.1559 0.9824 -0.7295 22495TIP3 H232591 10.423 8.036 12.106 0.0143 0.6720 -0.3608 22496TIP3 OH232592 7.017 7.692 11.354 -0.3927 -0.1589 0.0127 22496TIP3 H132593 6.986 7.778 11.382 -1.6723 -0.7496 0.4733 22496TIP3 H232594 6.988 7.632 11.423 0.5428 -0.9552 -0.2691 22497TIP3 OH232595 1.230 9.975 1.966 -0.2250 0.2038 -0.5024 22497TIP3 H132596 1.173 9.990 2.041 1.3831 2.2820 0.4081 22497TIP3 H232597 1.170 9.964 1.892 -1.8352 1.6411 0.5090 22498TIP3 OH232598 3.825 3.002 13.868 -0.1512 0.4036 -0.3712 22498TIP3 H132599 3.868 2.968 13.946 -0.4746 3.3309 1.2136 22498TIP3 H232600 3.733 2.978 13.879 -0.6169 2.6979 1.3998 22499TIP3 OH232601 8.267 9.882 12.623 0.4136 0.0808 -0.8714 22499TIP3 H132602 8.316 9.873 12.541 0.5340 -1.8265 -0.6468 22499TIP3 H232603 8.280 9.798 12.667 2.8539 1.9874 2.5335 22500TIP3 OH232604 5.212 6.618 2.289 0.7011 0.1542 0.2600 22500TIP3 H132605 5.171 6.637 2.205 2.2667 1.9014 -0.2039 22500TIP3 H232606 5.159 6.548 2.327 -1.4895 0.9669 -1.0925 22501TIP3 OH232607 8.825 0.406 1.425 0.2009 0.3722 0.2110 22501TIP3 H132608 8.755 0.342 1.417 1.1875 -0.9161 1.4458 22501TIP3 H232609 8.787 0.478 1.475 -0.5146 0.1452 0.0037 22502TIP3 OH232610 11.322 9.475 10.590 -0.0907 -0.8680 0.2527 22502TIP3 H132611 11.353 9.494 10.678 0.9159 0.0098 -0.2614 22502TIP3 H232612 11.239 9.429 10.602 -0.6445 0.4336 1.6237 22503TIP3 OH232613 3.415 7.779 13.988 -0.6303 0.0806 0.5173 22503TIP3 H132614 3.356 7.746 14.055 -0.2388 -2.2096 -0.1790 22503TIP3 H232615 3.383 7.740 13.906 1.7763 -1.2581 0.1170 22504TIP3 OH232616 3.636 11.211 13.556 0.1563 0.1420 -0.0547 22504TIP3 H132617 3.668 11.154 13.625 -0.0565 0.5248 0.3685 22504TIP3 H232618 3.574 11.269 13.600 -2.0588 -1.3450 -1.0620 22505TIP3 OH232619 10.396 8.887 10.501 0.3148 -0.1501 0.1561 22505TIP3 H132620 10.358 8.881 10.589 1.7166 -0.0390 0.7940 22505TIP3 H232621 10.325 8.858 10.443 -0.6133 -0.3068 1.3173 22506TIP3 OH232622 7.084 7.127 10.396 -0.4196 -0.4488 0.3419 22506TIP3 H132623 7.057 7.200 10.451 1.1874 -0.6610 1.5276 22506TIP3 H232624 7.032 7.053 10.427 -1.0692 -0.1042 0.0784 22507TIP3 OH232625 6.024 5.264 1.322 -0.0765 -0.0186 0.2119 22507TIP3 H132626 6.012 5.310 1.405 0.7063 2.2279 -0.8643 22507TIP3 H232627 6.119 5.267 1.307 0.0110 -1.9694 0.0319 22508TIP3 OH232628 2.927 9.410 3.054 0.5892 0.5396 -0.6126 22508TIP3 H132629 2.965 9.399 3.141 0.4600 2.0454 -0.3481 22508TIP3 H232630 2.898 9.322 3.030 2.4710 -0.2893 -0.0121 22509TIP3 OH232631 4.499 7.708 12.572 0.5373 0.2230 0.1253 22509TIP3 H132632 4.531 7.701 12.482 0.6615 -0.0723 0.1921 22509TIP3 H232633 4.576 7.691 12.626 0.6337 1.1429 0.2923 22510TIP3 OH232634 5.898 11.496 9.115 -0.3170 0.1721 -0.0072 22510TIP3 H132635 5.869 11.434 9.182 0.3560 -0.7149 -0.5002 22510TIP3 H232636 5.825 11.555 9.103 -1.7954 -1.7412 -0.9365 22511TIP3 OH232637 7.692 11.022 11.982 0.1171 0.0661 -0.1564 22511TIP3 H132638 7.782 11.045 12.002 1.2897 -1.0576 -3.4953 22511TIP3 H232639 7.675 10.943 12.032 0.6265 0.7783 1.1790 22512TIP3 OH232640 12.194 9.118 13.968 -0.4955 -0.3067 0.2591 22512TIP3 H132641 12.107 9.123 14.008 -1.7484 -1.8451 -2.0412 22512TIP3 H232642 12.239 9.048 14.015 -0.5343 0.3724 1.3356 22513TIP3 OH232643 4.707 4.127 12.075 0.4331 -0.0487 -0.6572 22513TIP3 H132644 4.625 4.175 12.084 0.0831 -0.4935 -1.4134 22513TIP3 H232645 4.765 4.166 12.141 -0.0627 0.9414 -0.7853 22514TIP3 OH232646 4.946 0.882 9.488 0.2321 -0.0783 -0.3386 22514TIP3 H132647 4.922 0.792 9.509 2.3275 -0.9737 -1.5461 22514TIP3 H232648 4.981 0.879 9.399 -0.3741 2.0844 -0.7163 22515TIP3 OH232649 1.473 3.837 13.318 -0.8361 0.0258 -0.0011 22515TIP3 H132650 1.387 3.814 13.282 -0.3447 -1.0146 -0.5458 22515TIP3 H232651 1.527 3.853 13.242 -0.3269 -0.1519 0.3173 22516TIP3 OH232652 5.716 7.757 10.479 -0.5204 -0.0505 -0.0572 22516TIP3 H132653 5.700 7.681 10.536 1.2571 0.3733 1.0740 22516TIP3 H232654 5.658 7.825 10.514 -0.3799 -0.1773 0.4310 22517TIP3 OH232655 9.535 6.117 3.948 0.0404 0.4080 -0.3765 22517TIP3 H132656 9.600 6.091 3.883 1.1324 -0.5183 1.0227 22517TIP3 H232657 9.471 6.168 3.899 0.4245 -0.8655 -2.3135 22518TIP3 OH232658 10.318 6.198 0.909 0.2651 0.3707 -0.3752 22518TIP3 H132659 10.389 6.167 0.965 -0.7275 2.4400 2.2752 22518TIP3 H232660 10.294 6.122 0.856 0.8699 -2.0271 2.5163 22519TIP3 OH232661 4.469 3.418 10.376 0.5083 -0.0255 0.4061 22519TIP3 H132662 4.485 3.512 10.374 -1.9448 0.5702 2.9158 22519TIP3 H232663 4.465 3.392 10.283 -1.0084 2.7802 -0.4115 22520TIP3 OH232664 5.103 0.932 5.084 0.6476 0.4535 0.1189 22520TIP3 H132665 5.007 0.924 5.082 0.6686 -0.1596 1.0497 22520TIP3 H232666 5.121 1.018 5.046 -0.2517 0.4566 -0.3294 22521TIP3 OH232667 2.689 12.134 12.136 0.1917 0.3789 -0.2731 22521TIP3 H132668 2.766 12.118 12.082 0.0697 -0.2101 -0.2717 22521TIP3 H232669 2.698 12.226 12.163 0.3597 0.6259 -1.1267 22522TIP3 OH232670 7.064 5.218 8.775 -0.0579 0.0233 0.0734 22522TIP3 H132671 7.132 5.152 8.759 -0.8345 -0.6799 -0.4094 22522TIP3 H232672 7.028 5.237 8.689 -1.8808 -1.1712 0.5138 22523TIP3 OH232673 0.134 7.360 0.013 -0.6475 0.0559 -0.1149 22523TIP3 H132674 0.103 7.374 0.103 1.9895 1.1906 0.7317 22523TIP3 H232675 0.173 7.273 0.015 0.0802 0.3759 0.0921 22524TIP3 OH232676 6.389 9.438 0.990 0.0449 -0.7728 0.2553 22524TIP3 H132677 6.430 9.367 0.941 -0.9883 -0.5276 -1.0378 22524TIP3 H232678 6.385 9.511 0.928 -0.1404 -0.0181 1.1289 22525TIP3 OH232679 3.446 11.130 11.046 0.4849 0.3386 0.8618 22525TIP3 H132680 3.480 11.120 11.135 1.6003 -0.8889 0.3313 22525TIP3 H232681 3.478 11.052 11.000 -1.5258 0.0736 -0.1673 22526TIP3 OH232682 5.513 8.208 1.381 0.0219 0.1475 0.5809 22526TIP3 H132683 5.572 8.279 1.406 0.6738 0.1380 -0.8394 22526TIP3 H232684 5.532 8.138 1.444 -1.1067 1.3997 2.4376 22527TIP3 OH232685 0.864 3.508 2.727 0.0307 -0.0295 -0.0032 22527TIP3 H132686 0.925 3.449 2.770 -1.3550 -0.5909 1.3150 22527TIP3 H232687 0.848 3.578 2.791 -1.2190 -0.2794 -0.0086 22528TIP3 OH232688 0.254 8.919 1.383 -0.7339 0.1004 0.4771 22528TIP3 H132689 0.189 8.989 1.373 -0.6227 0.3921 1.6692 22528TIP3 H232690 0.282 8.926 1.474 0.6592 -0.2994 0.0932 22529TIP3 OH232691 12.042 7.272 0.106 0.4175 -0.5792 0.1373 22529TIP3 H132692 12.131 7.265 0.070 -1.1117 -1.1172 -4.0194 22529TIP3 H232693 12.013 7.181 0.116 0.0598 -0.3995 0.7719 22530TIP3 OH232694 10.414 7.312 14.209 -0.4568 0.1927 -0.1749 22530TIP3 H132695 10.326 7.330 0.009 -1.4620 0.8565 -2.9916 22530TIP3 H232696 10.416 7.218 14.195 -0.0343 -0.0959 1.5189 22531TIP3 OH232697 6.615 4.632 0.883 0.0791 0.1213 0.1488 22531TIP3 H132698 6.664 4.660 0.960 0.3362 -0.4479 0.1925 22531TIP3 H232699 6.528 4.672 0.894 0.2749 0.4563 0.4785 22532TIP3 OH232700 6.999 2.205 11.586 0.2485 -0.0328 -0.5496 22532TIP3 H132701 6.979 2.112 11.582 -0.5514 0.1174 -0.1205 22532TIP3 H232702 7.019 2.222 11.679 1.0159 0.1026 -0.7281 22533TIP3 OH232703 7.781 1.730 14.188 0.2050 -0.4225 0.3840 22533TIP3 H132704 7.842 1.691 14.125 0.3953 0.3203 0.0972 22533TIP3 H232705 7.741 1.803 14.141 0.5151 0.2816 1.1860 22534TIP3 OH232706 2.858 12.123 9.763 -0.3047 0.0045 0.0314 22534TIP3 H132707 2.922 12.163 9.821 -0.6287 0.2135 0.2465 22534TIP3 H232708 2.793 12.084 9.822 -0.2802 -0.3679 -0.1811 22535TIP3 OH232709 6.066 12.025 1.708 -0.8828 1.2706 -0.0511 22535TIP3 H132710 6.041 11.946 1.661 -0.9415 -0.4303 2.6192 22535TIP3 H232711 6.155 12.044 1.678 0.3775 -1.6932 1.3559 22536TIP3 OH232712 9.485 1.372 4.273 0.6417 0.0348 0.4220 22536TIP3 H132713 9.516 1.328 4.193 -1.5769 0.0282 -0.5108 22536TIP3 H232714 9.538 1.335 4.343 0.7032 -2.1135 -0.6869 22537TIP3 OH232715 7.183 9.221 3.178 -0.6034 -0.0017 0.1764 22537TIP3 H132716 7.180 9.125 3.185 0.7213 -0.1903 -1.0525 22537TIP3 H232717 7.276 9.242 3.191 -0.8383 1.0758 0.1520 22538TIP3 OH232718 8.312 12.050 1.352 -0.4707 0.0908 0.0815 22538TIP3 H132719 8.387 12.037 1.294 -1.5500 -1.2375 -1.1171 22538TIP3 H232720 8.239 12.066 1.292 -1.4881 -0.5631 1.1130 22539TIP3 OH232721 7.468 3.180 13.202 -0.3195 0.1642 -0.5312 22539TIP3 H132722 7.481 3.191 13.296 1.1357 0.8474 -0.7832 22539TIP3 H232723 7.409 3.251 13.177 -0.2258 0.3491 -0.2322 22540TIP3 OH232724 9.664 1.037 2.061 -0.4260 0.0881 0.6339 22540TIP3 H132725 9.656 1.049 1.966 -1.4063 0.4128 0.7540 22540TIP3 H232726 9.669 1.126 2.096 3.0503 0.0408 0.6832 22541TIP3 OH232727 1.146 8.572 3.109 0.2668 0.1268 -0.3487 22541TIP3 H132728 1.221 8.539 3.157 -1.0202 -2.8627 -0.1381 22541TIP3 H232729 1.175 8.575 3.018 0.4992 -1.6826 -0.3706 22542TIP3 OH232730 0.647 11.439 13.811 0.2613 0.2425 -0.5755 22542TIP3 H132731 0.638 11.345 13.828 -1.3167 0.2675 -1.0640 22542TIP3 H232732 0.610 11.481 13.889 2.3507 0.5227 0.3281 22543TIP3 OH232733 9.382 5.990 1.213 0.2336 0.2873 0.2435 22543TIP3 H132734 9.325 5.972 1.138 1.6722 -0.5773 -0.6731 22543TIP3 H232735 9.404 6.082 1.205 -1.0153 0.6438 0.6239 22544TIP3 OH232736 0.069 11.685 4.552 -0.1873 -0.1446 -0.0141 22544TIP3 H132737 0.100 11.604 4.512 -1.4035 -0.0958 -1.1239 22544TIP3 H232738 0.109 11.755 4.500 -0.0518 -0.0504 0.2169 22545TIP3 OH232739 0.473 4.475 1.893 -0.2783 0.3984 -0.1313 22545TIP3 H132740 0.540 4.425 1.848 -0.2212 -0.9448 1.3943 22545TIP3 H232741 0.504 4.484 1.983 -3.1798 -2.5196 1.3711 22546TIP3 OH232742 2.233 1.108 12.785 -0.4581 -0.1489 0.0218 22546TIP3 H132743 2.311 1.157 12.758 -0.0627 -0.6971 0.1479 22546TIP3 H232744 2.160 1.155 12.745 -0.1950 1.2235 1.0671 22547TIP3 OH232745 11.745 0.107 13.782 -0.0608 -0.2101 0.1845 22547TIP3 H132746 11.831 0.076 13.810 1.1123 2.2699 -0.3666 22547TIP3 H232747 11.686 0.084 13.854 1.1060 -1.5987 0.7539 22548TIP3 OH232748 1.248 8.065 10.470 -0.0889 -0.5769 -0.7102 22548TIP3 H132749 1.211 8.040 10.385 -1.6281 -2.2516 0.3872 22548TIP3 H232750 1.256 7.983 10.518 -0.7189 0.4922 1.3266 22549TIP3 OH232751 3.938 3.255 1.922 -0.8575 -0.4595 -0.2457 22549TIP3 H132752 3.861 3.265 1.866 -2.9388 -2.0534 2.1467 22549TIP3 H232753 3.914 3.298 2.004 1.3661 0.1764 0.1392 22550TIP3 OH232754 6.164 1.010 12.957 -0.6254 -0.1450 0.2426 22550TIP3 H132755 6.117 0.954 13.019 1.0571 0.0930 1.8259 22550TIP3 H232756 6.121 0.993 12.873 -2.1678 -1.4548 1.2166 22551TIP3 OH232757 9.758 0.393 4.338 -0.3573 -0.4827 -0.1053 22551TIP3 H132758 9.668 0.360 4.337 -0.8437 0.5804 2.1799 22551TIP3 H232759 9.766 0.443 4.257 -2.0847 -0.0118 -0.0294 22552TIP3 OH232760 4.852 4.839 9.660 -0.5102 0.2247 -0.3397 22552TIP3 H132761 4.901 4.767 9.698 -1.5598 -0.8716 -1.0138 22552TIP3 H232762 4.812 4.883 9.734 -0.4534 -0.3248 0.0184 22553TIP3 OH232763 10.221 6.342 10.656 -0.2536 -0.0036 -0.0355 22553TIP3 H132764 10.189 6.321 10.744 -1.8425 0.5202 -0.4467 22553TIP3 H232765 10.146 6.385 10.613 0.2313 -0.9199 -1.8981 22554TIP3 OH232766 7.529 3.710 0.458 -1.1036 -0.0118 0.1573 22554TIP3 H132767 7.611 3.706 0.507 -0.8657 -0.3405 -0.2617 22554TIP3 H232768 7.463 3.676 0.519 -0.7003 -1.0606 0.0381 22555TIP3 OH232769 1.700 2.266 4.742 -0.4296 0.1850 0.0034 22555TIP3 H132770 1.663 2.197 4.686 0.3593 -0.3107 0.0750 22555TIP3 H232771 1.763 2.311 4.685 0.0504 -0.0343 0.3589 22556TIP3 OH232772 3.572 5.067 2.950 -0.4065 -0.5011 0.0589 22556TIP3 H132773 3.660 5.031 2.964 -0.1735 -0.1159 -0.3815 22556TIP3 H232774 3.514 5.005 2.994 0.1835 0.0080 1.6628 22557TIP3 OH232775 0.505 0.757 13.879 -0.5145 -0.2069 0.2333 22557TIP3 H132776 0.569 0.827 13.894 -0.6162 -0.0389 -0.0964 22557TIP3 H232777 0.496 0.713 13.964 -1.7579 1.2887 0.9386 22558TIP3 OH232778 8.449 0.502 9.082 -0.2588 -0.4245 -0.3087 22558TIP3 H132779 8.545 0.498 9.074 -0.3986 -1.1931 -1.8959 22558TIP3 H232780 8.429 0.595 9.074 0.4696 0.0714 2.3334 22559TIP3 OH232781 0.504 3.427 10.460 -0.0017 0.3135 0.3899 22559TIP3 H132782 0.436 3.359 10.457 -0.1780 0.5208 -1.3748 22559TIP3 H232783 0.469 3.498 10.405 1.6309 0.4271 -0.5530 22560TIP3 OH232784 4.495 7.269 0.761 0.3493 0.3595 0.2044 22560TIP3 H132785 4.443 7.328 0.706 -0.3821 0.6954 1.2401 22560TIP3 H232786 4.439 7.192 0.773 0.0983 0.6960 1.2730 22561TIP3 OH232787 1.884 4.247 11.514 -0.0026 -0.2223 -0.1457 22561TIP3 H132788 1.798 4.218 11.545 -0.4036 0.6547 -0.4356 22561TIP3 H232789 1.938 4.249 11.594 -0.1962 -0.9174 0.0139 22562TIP3 OH232790 8.918 7.608 10.876 -0.1471 -0.4477 0.1987 22562TIP3 H132791 9.012 7.602 10.861 -0.1086 0.2719 0.1384 22562TIP3 H232792 8.907 7.681 10.937 -0.6509 -0.6540 0.3646 22563TIP3 OH232793 5.232 0.026 3.668 0.0399 -0.3516 -0.3160 22563TIP3 H132794 5.304 0.026 3.605 -0.9658 3.0466 -1.7083 22563TIP3 H232795 5.274 0.033 3.753 1.4034 0.3091 -1.0082 22564TIP3 OH232796 0.896 5.878 14.035 0.5063 0.0847 0.0097 22564TIP3 H132797 0.825 5.905 13.976 -0.6832 -1.7987 0.4805 22564TIP3 H232798 0.971 5.931 14.008 -1.0588 2.1757 -0.4879 22565TIP3 OH232799 3.240 0.342 0.103 0.2894 0.0974 -0.1178 22565TIP3 H132800 3.272 0.252 0.100 0.1492 0.0509 -0.2193 22565TIP3 H232801 3.162 0.342 0.048 1.0242 0.5867 -1.1751 22566TIP3 OH232802 5.233 5.910 12.675 0.0565 -0.0497 -0.6903 22566TIP3 H132803 5.298 5.896 12.607 -0.2383 -0.2123 -0.9417 22566TIP3 H232804 5.274 5.877 12.755 0.3233 -0.0462 -0.8244 22567TIP3 OH232805 6.152 6.262 3.319 0.0756 0.6805 0.4796 22567TIP3 H132806 6.144 6.242 3.226 0.0285 1.0110 0.4121 22567TIP3 H232807 6.066 6.295 3.344 0.0431 0.4511 0.6758 22568TIP3 OH232808 9.320 11.048 1.901 0.2647 0.2449 0.3894 22568TIP3 H132809 9.288 10.990 1.969 1.9398 0.2963 1.2837 22568TIP3 H232810 9.242 11.086 1.862 -0.9195 -2.6136 -0.2680 22569TIP3 OH232811 8.913 2.697 1.735 -0.4307 -0.2672 -0.3964 22569TIP3 H132812 8.941 2.780 1.771 0.3977 -0.3011 -0.9521 22569TIP3 H232813 8.993 2.654 1.707 -0.6799 -1.8854 1.1654 22570TIP3 OH232814 9.681 8.021 9.483 -0.3616 0.1433 0.7769 22570TIP3 H132815 9.751 7.985 9.538 1.3184 2.4550 0.3304 22570TIP3 H232816 9.665 8.108 9.519 -1.7976 0.3241 -0.2282 22571TIP3 OH232817 10.885 0.235 10.984 0.3472 0.0851 0.5822 22571TIP3 H132818 10.900 0.219 11.077 -0.7842 -1.1894 0.5780 22571TIP3 H232819 10.798 0.199 10.967 0.4506 0.4776 -0.9290 22572TIP3 OH232820 11.015 9.315 0.419 -0.6225 -0.1332 -0.6989 22572TIP3 H132821 11.088 9.319 0.357 -0.2750 -0.7293 -0.3384 22572TIP3 H232822 10.938 9.337 0.367 -0.2869 -0.2545 -1.2578 22573TIP3 OH232823 0.731 10.634 0.188 0.5201 0.4485 -0.3001 22573TIP3 H132824 0.636 10.651 0.187 0.7357 1.7413 -0.0729 22573TIP3 H232825 0.765 10.683 0.114 0.9492 -0.4740 -0.7197 22574TIP3 OH232826 11.211 2.592 2.666 -0.2252 -0.0893 -0.3153 22574TIP3 H132827 11.150 2.631 2.603 1.2976 1.8020 -0.7307 22574TIP3 H232828 11.200 2.644 2.745 -0.7109 -1.1813 0.3539 22575TIP3 OH232829 9.074 7.544 10.442 -0.2274 -0.3394 0.1419 22575TIP3 H132830 9.013 7.601 10.490 -0.5979 -0.7082 0.1180 22575TIP3 H232831 9.117 7.602 10.380 0.1556 0.1223 0.8182 22576TIP3 OH232832 10.417 0.047 13.531 -0.1375 0.2022 0.3935 22576TIP3 H132833 10.406 12.248 13.605 0.9519 -1.6340 -0.8492 22576TIP3 H232834 10.512 0.048 13.515 -0.1539 2.0160 0.1379 22577TIP3 OH232835 5.582 4.384 12.187 0.6794 -0.2401 -0.5291 22577TIP3 H132836 5.527 4.453 12.224 0.2643 -1.1591 0.6209 22577TIP3 H232837 5.667 4.426 12.173 -0.0203 0.9540 -1.4690 22578TIP3 OH232838 10.164 11.144 13.262 -0.3223 -0.1752 0.5831 22578TIP3 H132839 10.191 11.155 13.171 -0.9247 0.9368 0.5209 22578TIP3 H232840 10.130 11.054 13.266 -0.6421 -0.1147 -0.3853 22579TIP3 OH232841 0.653 9.098 12.649 0.2360 0.2769 -0.6224 22579TIP3 H132842 0.575 9.069 12.695 0.5911 -1.4655 -1.0420 22579TIP3 H232843 0.684 9.173 12.699 -2.2640 1.6949 -1.0585 22580TIP3 OH232844 5.029 8.703 0.946 0.5356 0.2213 0.3763 22580TIP3 H132845 5.072 8.634 0.997 2.5789 0.8790 -0.3314 22580TIP3 H232846 5.066 8.785 0.981 -0.4559 0.8529 -0.0199 22581TIP3 OH232847 6.713 10.797 11.326 -0.5253 -0.0831 -0.3556 22581TIP3 H132848 6.695 10.752 11.409 -0.3765 -0.9241 -0.7735 22581TIP3 H232849 6.648 10.867 11.323 -0.7608 -0.2578 0.3087 22582TIP3 OH232850 0.516 9.039 4.735 -0.1846 -0.1662 -0.2290 22582TIP3 H132851 0.577 8.983 4.782 0.2924 1.2011 0.8430 22582TIP3 H232852 0.566 9.071 4.660 0.7066 1.5039 1.0211 22583TIP3 OH232853 4.292 3.897 13.840 0.1177 -0.2263 -0.5635 22583TIP3 H132854 4.220 3.852 13.795 -0.5798 1.8206 -1.6263 22583TIP3 H232855 4.251 3.933 13.919 0.9272 -2.2729 0.8792 22584TIP3 OH232856 4.086 11.410 10.305 -0.4277 -0.5105 0.3069 22584TIP3 H132857 4.004 11.432 10.348 -1.3049 1.1301 -1.9813 22584TIP3 H232858 4.154 11.447 10.361 -1.5084 1.4442 0.4170 22585TIP3 OH232859 6.882 11.167 2.941 -0.2676 0.1183 0.0869 22585TIP3 H132860 6.828 11.103 2.986 0.7083 -0.8303 -0.0580 22585TIP3 H232861 6.876 11.143 2.849 -2.1325 1.9561 -0.3554 22586TIP3 OH232862 0.218 3.835 4.057 -0.1414 -0.4172 0.0400 22586TIP3 H132863 0.167 3.801 4.130 -1.9167 1.5165 -0.1786 22586TIP3 H232864 0.309 3.828 4.085 -0.6165 -2.2674 1.2468 22587TIP3 OH232865 10.826 8.325 8.270 0.3451 -0.2588 0.2530 22587TIP3 H132866 10.732 8.307 8.267 -0.1304 1.9510 0.0234 22587TIP3 H232867 10.849 8.344 8.179 0.6124 0.9278 0.5569 22588TIP3 OH232868 10.944 0.072 1.871 0.0520 0.4092 0.1469 22588TIP3 H132869 11.009 0.066 1.940 -0.2106 -0.6626 0.3235 22588TIP3 H232870 10.903 0.157 1.884 0.4372 0.4869 0.9222 22589TIP3 OH232871 7.788 3.514 11.357 0.0348 0.1883 0.1370 22589TIP3 H132872 7.808 3.477 11.272 -1.5217 -0.9889 0.2403 22589TIP3 H232873 7.858 3.484 11.414 -0.2928 -1.2257 -0.1700 22590TIP3 OH232874 0.569 11.458 10.194 0.0902 0.8753 0.1687 22590TIP3 H132875 0.483 11.417 10.199 0.3148 -0.0010 -1.9641 22590TIP3 H232876 0.627 11.389 10.160 1.9084 1.1171 2.4981 22591TIP3 OH232877 8.891 8.432 12.612 -0.0785 -0.0162 0.1677 22591TIP3 H132878 8.943 8.477 12.545 0.2218 -0.9246 -0.2236 22591TIP3 H232879 8.955 8.384 12.664 -0.2196 1.3196 1.6426 22592TIP3 OH232880 10.276 5.991 0.177 -0.2288 -0.3204 -0.0871 22592TIP3 H132881 10.367 5.968 0.157 0.0996 -0.3999 1.4296 22592TIP3 H232882 10.253 6.053 0.108 0.9188 -0.4187 -0.5957 22593TIP3 OH232883 4.607 8.524 1.730 -0.0240 -0.8105 -0.3189 22593TIP3 H132884 4.670 8.584 1.690 -0.2408 -0.8262 -0.6885 22593TIP3 H232885 4.650 8.496 1.811 -0.6746 1.2844 0.8361 22594TIP3 OH232886 3.684 11.699 13.359 -0.8133 0.0906 -0.1458 22594TIP3 H132887 3.668 11.786 13.320 -1.2487 0.4616 0.8162 22594TIP3 H232888 3.601 11.652 13.346 0.2367 -1.1661 -3.0146 22595TIP3 OH232889 2.683 0.249 1.835 0.1705 -0.6228 -0.8907 22595TIP3 H132890 2.627 0.257 1.758 -0.6376 -1.3493 -0.3912 22595TIP3 H232891 2.696 0.155 1.846 1.0235 -0.4925 -0.6514 22596TIP3 OH232892 11.776 1.337 13.235 -0.0561 -0.8408 -0.4149 22596TIP3 H132893 11.730 1.253 13.234 0.6511 -1.2426 -0.0789 22596TIP3 H232894 11.721 1.395 13.182 -1.9025 -0.7858 1.4193 22597TIP3 OH232895 0.005 9.706 4.724 0.3651 -0.1886 0.1572 22597TIP3 H132896 0.031 9.616 4.704 -2.4563 -0.8723 -0.8831 22597TIP3 H232897 12.210 9.699 4.801 1.8653 1.0270 1.4348 22598TIP3 OH232898 8.106 5.707 9.917 -0.5674 0.2978 0.1226 22598TIP3 H132899 8.159 5.747 9.985 -0.1548 1.1294 -0.6593 22598TIP3 H232900 8.160 5.636 9.882 -1.2384 -0.8937 1.4076 22599TIP3 OH232901 10.990 3.300 2.899 -0.4985 0.0229 0.1239 22599TIP3 H132902 10.907 3.252 2.905 -1.1306 1.1307 0.3548 22599TIP3 H232903 10.983 3.348 2.816 -0.9272 1.6337 1.0588 22600TIP3 OH232904 9.775 1.571 4.434 -0.3145 0.0187 -0.2267 22600TIP3 H132905 9.803 1.599 4.347 -0.1231 0.7459 0.0549 22600TIP3 H232906 9.708 1.635 4.459 0.3196 0.4001 0.5459 22601TIP3 OH232907 7.468 7.550 11.457 0.1875 0.3119 -0.7211 22601TIP3 H132908 7.388 7.502 11.435 0.5085 -0.8805 0.5526 22601TIP3 H232909 7.514 7.559 11.373 -0.6145 -0.2321 -1.2404 22602TIP3 OH232910 6.398 2.620 12.635 0.4953 -0.5576 -0.0467 22602TIP3 H132911 6.305 2.622 12.613 0.3122 0.1971 0.7439 22602TIP3 H232912 6.427 2.711 12.622 1.0469 -0.7237 0.0191 22603TIP3 OH232913 9.978 2.786 4.391 0.2449 0.3231 -0.3616 22603TIP3 H132914 9.944 2.724 4.455 -0.6480 0.3043 -0.8375 22603TIP3 H232915 10.059 2.745 4.359 -0.3131 -0.5834 -0.6439 22604TIP3 OH232916 6.779 2.985 13.484 0.2557 -0.3110 0.3449 22604TIP3 H132917 6.764 2.957 13.575 -0.5394 -0.8215 0.0635 22604TIP3 H232918 6.704 2.951 13.436 1.2292 -1.0121 -0.7220 22605TIP3 OH232919 11.525 5.293 1.276 0.0527 0.1004 0.3668 22605TIP3 H132920 11.527 5.296 1.180 1.0544 1.8796 0.4111 22605TIP3 H232921 11.432 5.296 1.298 -0.3071 -2.1152 -0.5382 22606TIP3 OH232922 2.981 0.021 13.455 0.7230 0.0688 0.0039 22606TIP3 H132923 3.016 0.070 13.380 -2.6717 0.4003 -1.5866 22606TIP3 H232924 3.000 12.191 13.434 2.8229 0.3327 0.5501 22607TIP3 OH232925 1.461 3.377 0.292 0.1366 -0.4179 0.1481 22607TIP3 H132926 1.414 3.302 0.255 -0.6698 -0.7878 1.8295 22607TIP3 H232927 1.416 3.396 0.374 -1.7419 3.9458 -1.6032 22608TIP3 OH232928 4.813 9.584 10.891 -0.0073 0.0041 -0.4069 22608TIP3 H132929 4.824 9.629 10.808 -0.3897 -0.3361 -0.6425 22608TIP3 H232930 4.720 9.591 10.911 -0.1537 -1.0081 -0.6439 22609TIP3 OH232931 6.487 11.263 4.623 -0.4753 0.3548 0.0721 22609TIP3 H132932 6.492 11.179 4.577 0.2128 -0.0722 0.8873 22609TIP3 H232933 6.441 11.321 4.563 0.5790 -0.1183 -1.2558 22610TIP3 OH232934 9.815 2.445 1.032 -0.0956 -0.3191 -0.2014 22610TIP3 H132935 9.834 2.522 1.084 -0.2652 0.1231 -0.7840 22610TIP3 H232936 9.729 2.415 1.063 -0.7541 0.6352 -1.0079 22611TIP3 OH232937 2.034 3.637 10.987 0.2228 0.0639 0.6199 22611TIP3 H132938 2.078 3.722 10.982 -0.7489 0.5911 0.8796 22611TIP3 H232939 2.004 3.630 11.078 -0.8841 0.0526 0.2660 22612TIP3 OH232940 2.353 0.390 4.148 -0.0299 -0.1025 0.2333 22612TIP3 H132941 2.260 0.375 4.135 0.5461 -1.8098 -2.6962 22612TIP3 H232942 2.374 0.343 4.228 -1.3341 -1.4218 -0.1553 22613TIP3 OH232943 7.234 7.940 2.779 0.5520 -0.3075 -0.3060 22613TIP3 H132944 7.170 7.874 2.750 -0.0209 0.7117 -1.4736 22613TIP3 H232945 7.319 7.899 2.765 0.1957 -0.9877 -0.5314 22614TIP3 OH232946 6.118 0.676 4.535 0.3727 -0.1896 0.0836 22614TIP3 H132947 6.064 0.600 4.553 -0.8132 0.0022 -2.2843 22614TIP3 H232948 6.147 0.706 4.621 -2.6364 -0.7603 1.4240 22615TIP3 OH232949 11.455 5.011 9.592 0.3770 -0.0339 -0.0065 22615TIP3 H132950 11.532 5.006 9.536 -1.2882 -1.3034 -2.4027 22615TIP3 H232951 11.472 4.949 9.662 2.6445 1.7883 1.1473 22616TIP3 OH232952 9.166 8.214 3.450 0.5116 0.6334 0.0582 22616TIP3 H132953 9.136 8.127 3.475 -1.9977 1.0319 -1.1988 22616TIP3 H232954 9.112 8.274 3.501 3.5971 1.6133 2.4882 22617TIP3 OH232955 6.844 8.881 10.520 0.9511 -0.3957 -0.3388 22617TIP3 H132956 6.791 8.839 10.453 0.3592 0.0663 -0.1758 22617TIP3 H232957 6.931 8.890 10.481 0.0542 2.0603 -2.0336 22618TIP3 OH232958 10.134 0.977 1.437 -0.3064 0.2043 0.1397 22618TIP3 H132959 10.075 1.028 1.493 0.6939 0.6591 0.8090 22618TIP3 H232960 10.170 0.910 1.494 2.8119 2.3083 0.8875 22619TIP3 OH232961 3.789 11.144 10.673 -0.0704 1.0029 -0.1993 22619TIP3 H132962 3.790 11.164 10.579 0.5583 0.4624 -0.3226 22619TIP3 H232963 3.696 11.138 10.695 -0.2355 0.4237 -0.9590 22620TIP3 OH232964 9.094 7.761 11.057 -0.1428 0.0787 0.2928 22620TIP3 H132965 9.044 7.780 11.136 0.0103 2.2134 -0.0812 22620TIP3 H232966 9.169 7.820 11.062 0.1502 -0.1485 -1.1880 22621TIP3 OH232967 9.178 6.806 11.421 -0.2735 0.0563 -0.4985 22621TIP3 H132968 9.221 6.844 11.344 1.4759 -1.0273 -0.1103 22621TIP3 H232969 9.109 6.751 11.385 -1.2948 1.6822 -1.1502 22622TIP3 OH232970 10.272 8.861 0.204 0.5474 -0.4841 -0.6141 22622TIP3 H132971 10.184 8.840 0.234 0.9236 -0.0998 0.8310 22622TIP3 H232972 10.326 8.786 0.230 0.9051 -0.0911 -0.1975 22623TIP3 OH232973 3.394 0.010 4.113 -0.1849 -0.5428 -0.2113 22623TIP3 H132974 3.407 12.187 4.069 0.9347 -0.7908 0.5501 22623TIP3 H232975 3.479 0.029 4.153 -0.9973 -0.0412 1.3336 22624TIP3 OH232976 9.565 10.796 1.848 -0.2321 -0.0251 -0.1554 22624TIP3 H132977 9.636 10.853 1.819 0.6073 -0.4938 0.9180 22624TIP3 H232978 9.566 10.723 1.786 2.1171 -1.4569 1.4459 22625TIP3 OH232979 4.993 6.488 9.666 -0.7774 0.3369 0.1947 22625TIP3 H132980 5.039 6.472 9.748 0.0905 0.0759 -0.3252 22625TIP3 H232981 5.029 6.571 9.635 0.7799 -0.7764 -1.1468 22626TIP3 OH232982 11.799 5.331 12.433 -0.4231 -0.1407 -0.3186 22626TIP3 H132983 11.890 5.336 12.405 -0.4119 -2.8388 -1.0101 22626TIP3 H232984 11.803 5.285 12.518 -1.2017 -2.3610 -1.4020 22627TIP3 OH232985 2.380 0.874 13.805 -0.5826 0.1322 -0.4092 22627TIP3 H132986 2.451 0.937 13.814 -0.4017 -0.2244 0.9591 22627TIP3 H232987 2.332 0.902 13.728 0.5928 0.8303 -0.9057 22628TIP3 OH232988 5.946 4.990 11.823 0.1196 -0.5257 0.1993 22628TIP3 H132989 5.911 4.925 11.763 0.2775 0.5036 -1.0390 22628TIP3 H232990 5.896 4.978 11.904 0.6429 -2.6492 0.2520 22629TIP3 OH232991 4.861 8.213 12.455 -0.2511 0.0707 -0.3078 22629TIP3 H132992 4.915 8.243 12.382 0.1516 -0.4640 -0.2388 22629TIP3 H232993 4.903 8.249 12.533 -0.2811 0.0612 -0.2867 22630TIP3 OH232994 8.311 9.448 0.690 -0.6571 -0.3926 0.4962 22630TIP3 H132995 8.379 9.418 0.629 0.3876 0.7301 1.0813 22630TIP3 H232996 8.339 9.536 0.716 -1.0023 -0.8766 2.6870 22631TIP3 OH232997 3.629 3.397 1.463 -0.0801 -0.2509 -0.1187 22631TIP3 H132998 3.615 3.303 1.449 -0.3011 -0.1283 -0.7715 22631TIP3 H232999 3.715 3.414 1.426 -0.4986 0.0018 -1.0005 22632TIP3 OH233000 6.427 2.593 2.889 -0.3151 -0.2450 -0.0537 22632TIP3 H133001 6.380 2.621 2.968 -0.2494 -1.4117 0.4098 22632TIP3 H233002 6.513 2.565 2.920 0.3837 0.9905 -0.7825 22633TIP3 OH233003 2.887 8.986 11.721 -0.1102 0.0819 -0.0573 22633TIP3 H133004 2.814 9.020 11.773 0.9273 1.5321 0.5200 22633TIP3 H233005 2.923 9.064 11.678 1.2697 -0.5504 -0.0836 22634TIP3 OH233006 8.922 8.248 12.042 0.3222 0.1413 -0.5215 22634TIP3 H133007 8.877 8.164 12.032 -0.0907 0.5750 -2.7940 22634TIP3 H233008 9.013 8.228 12.021 0.3277 0.1518 -0.5084 22635TIP3 OH233009 1.796 6.029 11.983 0.0311 -0.0384 -0.2386 22635TIP3 H133010 1.864 5.995 11.924 0.9330 0.6551 0.3689 22635TIP3 H233011 1.720 6.041 11.927 0.1540 -1.5706 -0.7877 22636TIP3 OH233012 3.542 4.605 10.047 0.1469 -0.7351 -0.1395 22636TIP3 H133013 3.456 4.633 10.079 -0.0269 -0.1629 -1.0545 22636TIP3 H233014 3.603 4.632 10.115 0.0058 2.0733 -1.0087 22637TIP3 OH233015 6.617 6.650 0.321 -0.1899 0.2662 -0.4717 22637TIP3 H133016 6.694 6.654 0.264 0.0493 0.0373 -0.1669 22637TIP3 H233017 6.574 6.568 0.298 0.6491 -0.5177 0.6077 22638TIP3 OH233018 7.065 7.686 0.680 0.3427 -0.0128 -0.0220 22638TIP3 H133019 7.152 7.649 0.691 0.8956 1.0296 -0.7357 22638TIP3 H233020 7.021 7.626 0.620 1.4258 0.7456 -1.6422 22639TIP3 OH233021 0.767 9.413 5.007 -0.7704 0.0181 -0.0771 22639TIP3 H133022 0.790 9.320 5.004 1.1851 0.4698 -0.5556 22639TIP3 H233023 0.851 9.458 5.005 -1.5806 1.7972 1.9709 22640TIP3 OH233024 0.265 6.083 3.915 0.1367 0.4927 0.0436 22640TIP3 H133025 0.276 6.150 3.847 0.1136 1.9286 1.3933 22640TIP3 H233026 0.307 6.005 3.878 -2.7074 0.1637 -2.9896 22641TIP3 OH233027 8.202 2.495 3.375 -0.8144 -0.0582 0.1543 22641TIP3 H133028 8.274 2.433 3.361 -0.9436 0.3199 -2.9750 22641TIP3 H233029 8.240 2.564 3.429 1.4104 0.3587 -1.7645 22642TIP3 OH233030 4.073 5.479 11.772 0.1470 -0.4175 -0.5423 22642TIP3 H133031 4.116 5.410 11.722 2.5757 1.2582 -0.9490 22642TIP3 H233032 4.107 5.469 11.861 -0.7252 -0.7153 -0.2415 22643TIP3 OH233033 10.455 11.346 14.050 0.1986 0.7554 0.3281 22643TIP3 H133034 10.439 11.326 14.142 -0.6595 -0.9580 -0.1654 22643TIP3 H233035 10.390 11.413 14.029 -0.1280 0.5745 0.7471 22644TIP3 OH233036 0.981 11.595 14.202 0.1396 0.3968 -0.1674 22644TIP3 H133037 0.990 11.658 14.131 -0.4163 -0.4671 -1.0202 22644TIP3 H233038 1.047 11.528 14.184 0.0725 0.2303 0.1918 22645TIP3 OH233039 11.071 3.995 11.803 0.1636 0.2040 0.0959 22645TIP3 H133040 11.130 3.975 11.731 1.7751 -0.0692 1.4122 22645TIP3 H233041 11.109 4.073 11.844 0.4239 -0.7480 1.7788 22646TIP3 OH233042 10.648 10.773 9.556 0.3271 -0.0377 -0.0244 22646TIP3 H133043 10.681 10.732 9.475 -0.0765 -1.1446 0.3521 22646TIP3 H233044 10.723 10.822 9.590 0.3813 0.8102 -1.2793 22647TIP3 OH233045 3.436 10.962 1.582 -0.1828 0.3194 0.0422 22647TIP3 H133046 3.345 10.934 1.574 -0.3337 0.2823 1.6049 22647TIP3 H233047 3.432 11.047 1.626 0.5871 -0.3262 1.4167 22648TIP3 OH233048 0.541 9.886 1.570 0.7683 -0.3728 0.0445 22648TIP3 H133049 0.632 9.872 1.544 1.2232 -1.8634 2.1915 22648TIP3 H233050 0.546 9.932 1.654 -0.5525 1.4685 -0.8096 22649TIP3 OH233051 10.615 5.861 11.860 0.2175 -0.2019 -0.0306 22649TIP3 H133052 10.546 5.874 11.794 1.2366 -0.6276 -1.2388 22649TIP3 H233053 10.674 5.934 11.847 1.1760 -1.0435 -0.6079 22650TIP3 OH233054 0.382 9.832 12.667 0.6931 0.0801 0.6767 22650TIP3 H133055 0.349 9.880 12.743 -0.0867 1.5021 -0.4873 22650TIP3 H233056 0.474 9.856 12.661 0.5902 0.5149 0.7838 22651TIP3 OH233057 2.973 9.302 0.987 0.5285 0.4611 0.0916 22651TIP3 H133058 2.964 9.323 0.894 -0.5960 1.1951 0.3473 22651TIP3 H233059 2.884 9.278 1.014 1.0399 -0.8166 0.7412 22652TIP3 OH233060 9.390 1.879 13.073 0.3734 -0.3998 0.3378 22652TIP3 H133061 9.310 1.900 13.120 0.5703 0.1244 0.4449 22652TIP3 H233062 9.365 1.810 13.011 0.1840 -1.3659 1.4407 22653TIP3 OH233063 4.351 9.720 11.121 0.2197 0.2332 -0.6518 22653TIP3 H133064 4.316 9.778 11.188 -2.5695 -2.1559 0.1734 22653TIP3 H233065 4.345 9.633 11.159 1.8406 -0.9079 -2.7686 22654TIP3 OH233066 2.448 11.861 12.340 0.1399 -0.3702 -0.1880 22654TIP3 H133067 2.475 11.796 12.406 -0.4476 -1.0763 -0.6315 22654TIP3 H233068 2.447 11.944 12.388 -0.0584 -0.8336 0.6385 22655TIP3 OH233069 1.848 5.532 11.065 0.3963 0.1408 -0.0116 22655TIP3 H133070 1.882 5.525 11.154 0.8021 -0.4925 -0.2113 22655TIP3 H233071 1.821 5.624 11.057 -0.1432 0.0738 0.9350 22656TIP3 OH233072 3.569 9.108 13.619 -0.2913 -0.1293 -0.4426 22656TIP3 H133073 3.551 9.054 13.542 -1.7171 -1.6406 0.8645 22656TIP3 H233074 3.542 9.196 13.595 1.1637 -0.1293 -2.3087 22657TIP3 OH233075 1.487 10.845 4.496 0.5487 -0.4936 -0.0114 22657TIP3 H133076 1.471 10.936 4.472 -0.9530 -0.9599 -0.8542 22657TIP3 H233077 1.573 10.847 4.538 0.2409 1.4159 0.6259 22658TIP3 OH233078 1.680 9.104 1.667 -0.1407 -0.3936 -0.5599 22658TIP3 H133079 1.707 9.196 1.672 -1.7573 0.2277 -2.0176 22658TIP3 H233080 1.709 9.075 1.580 0.6291 -1.3660 0.0130 22659TIP3 OH233081 10.779 4.645 14.001 -0.7316 0.4572 -0.2606 22659TIP3 H133082 10.800 4.711 14.067 1.0293 2.2468 -2.4299 22659TIP3 H233083 10.859 4.594 13.991 -1.2067 -0.2551 -0.5074 22660TIP3 OH233084 1.279 6.694 0.448 -0.4434 0.0974 0.1294 22660TIP3 H133085 1.270 6.636 0.373 -1.5629 -0.8122 0.9341 22660TIP3 H233086 1.351 6.656 0.499 0.1744 0.5933 -0.3661 22661TIP3 OH233087 1.165 8.419 5.029 -0.3621 0.1352 0.3951 22661TIP3 H133088 1.089 8.449 5.078 1.3262 1.2965 2.4909 22661TIP3 H233089 1.172 8.325 5.049 -0.5992 0.2670 1.0978 22662TIP3 OH233090 3.694 7.108 5.144 -0.0674 -0.3171 0.4471 22662TIP3 H133091 3.650 7.179 5.098 -1.2232 0.5265 2.7245 22662TIP3 H233092 3.781 7.142 5.164 -1.2121 1.3711 3.1989 22663TIP3 OH233093 5.664 2.530 2.026 0.1639 0.2133 0.2225 22663TIP3 H133094 5.687 2.495 2.112 -0.0402 1.1147 0.6633 22663TIP3 H233095 5.669 2.455 1.967 -0.7625 -0.6506 1.2077 22664TIP3 OH233096 1.587 11.770 0.512 0.1489 -0.3279 0.3259 22664TIP3 H133097 1.541 11.797 0.433 0.7142 -0.3622 -0.0164 22664TIP3 H233098 1.680 11.778 0.491 0.3091 -0.1204 1.0605 22665TIP3 OH233099 1.637 4.048 2.533 -0.1336 -0.0613 0.3976 22665TIP3 H133100 1.701 3.990 2.575 1.2023 0.1466 -1.2512 22665TIP3 H233101 1.606 3.998 2.457 -1.3007 0.1982 0.6882 22666TIP3 OH233102 1.291 6.188 1.617 0.1096 0.3754 0.5872 22666TIP3 H133103 1.284 6.131 1.694 -1.1374 1.3551 1.2567 22666TIP3 H233104 1.201 6.194 1.584 0.1055 2.2846 0.8259 22667TIP3 OH233105 8.708 10.006 1.625 -0.2542 0.7104 -0.3740 22667TIP3 H133106 8.791 9.971 1.593 -0.2379 1.5117 -1.2516 22667TIP3 H233107 8.653 9.929 1.639 -0.1733 0.2993 -2.1159 22668TIP3 OH233108 10.281 9.386 11.070 0.0838 0.3300 0.0034 22668TIP3 H133109 10.288 9.416 10.980 -0.9139 1.3233 0.2224 22668TIP3 H233110 10.309 9.294 11.068 0.3781 0.4350 -1.2478 22669TIP3 OH233111 11.976 1.152 4.342 0.2118 0.5112 -0.2301 22669TIP3 H133112 11.969 1.097 4.419 -0.3285 0.5473 -0.2477 22669TIP3 H233113 11.907 1.121 4.283 2.0435 -1.0488 -1.7012 22670TIP3 OH233114 0.128 6.276 3.128 -0.3722 -0.0766 0.3896 22670TIP3 H133115 0.183 6.239 3.197 -2.3580 -0.2838 1.9496 22670TIP3 H233116 0.094 6.357 3.166 -1.1243 0.0565 -0.5372 22671TIP3 OH233117 3.301 10.155 10.229 0.5270 0.4271 0.2785 22671TIP3 H133118 3.344 10.239 10.243 1.0536 0.0261 1.1436 22671TIP3 H233119 3.309 10.110 10.312 -0.8919 0.0219 0.2217 22672TIP3 OH233120 4.908 4.949 12.761 0.3685 -0.3621 0.2052 22672TIP3 H133121 4.834 4.890 12.748 0.0643 -0.1424 0.8926 22672TIP3 H233122 4.886 5.027 12.708 -0.8562 0.5274 1.9287 22673TIP3 OH233123 10.780 4.410 3.764 -0.3389 0.2986 -0.3277 22673TIP3 H133124 10.735 4.371 3.839 -1.6073 1.4787 -0.4420 22673TIP3 H233125 10.862 4.361 3.758 -0.9635 -0.9522 0.7748 22674TIP3 OH233126 6.532 9.427 1.825 0.2193 -0.1654 -0.2114 22674TIP3 H133127 6.560 9.338 1.806 1.7679 -0.0170 1.1773 22674TIP3 H233128 6.533 9.432 1.921 -2.0636 0.6814 -0.1665 22675TIP3 OH233129 1.155 10.844 12.092 0.0350 0.5780 0.7683 22675TIP3 H133130 1.192 10.811 12.174 0.1491 1.0674 0.9143 22675TIP3 H233131 1.223 10.901 12.056 0.8370 -1.1979 -0.6905 22676TIP3 OH233132 9.132 7.740 12.304 0.3870 -0.3759 0.1439 22676TIP3 H133133 9.178 7.764 12.224 0.7566 1.3307 0.8266 22676TIP3 H233134 9.075 7.815 12.323 0.0547 -0.8876 1.3069 22677TIP3 OH233135 11.195 9.936 10.276 -0.1262 0.4815 -0.6615 22677TIP3 H133136 11.195 9.840 10.277 -1.2266 0.4761 -0.4269 22677TIP3 H233137 11.133 9.959 10.207 0.5674 1.0403 -1.1166 22678TIP3 OH233138 8.889 6.215 11.420 0.1604 -0.3048 0.0987 22678TIP3 H133139 8.827 6.269 11.371 1.4915 1.1409 -0.0972 22678TIP3 H233140 8.868 6.125 11.396 -2.0180 0.0926 0.2763 22679TIP3 OH233141 2.845 2.666 3.576 0.0022 0.2435 0.1999 22679TIP3 H133142 2.872 2.757 3.590 1.0255 -0.0112 -0.0712 22679TIP3 H233143 2.918 2.614 3.609 -1.5488 -0.5782 2.6160 22680TIP3 OH233144 3.477 0.688 1.686 -0.3363 0.3302 0.1545 22680TIP3 H133145 3.441 0.615 1.736 1.4620 -0.5754 0.2336 22680TIP3 H233146 3.423 0.692 1.607 -2.3294 0.8723 1.4817 22681TIP3 OH233147 0.926 9.165 11.231 0.1858 -0.0400 0.3201 22681TIP3 H133148 1.019 9.178 11.211 -0.3490 1.2970 -1.4989 22681TIP3 H233149 0.893 9.112 11.158 -0.6982 0.3807 0.4028 22682TIP3 OH233150 3.173 7.954 10.946 0.2936 -0.1375 0.3381 22682TIP3 H133151 3.129 8.027 10.904 0.2741 -0.5247 -0.3171 22682TIP3 H233152 3.221 7.994 11.019 0.2817 0.5197 -0.0106 22683TIP3 OH233153 6.461 10.244 2.909 0.2808 0.0615 0.3993 22683TIP3 H133154 6.396 10.240 2.979 2.1165 2.8307 2.4667 22683TIP3 H233155 6.473 10.153 2.881 -2.6698 -0.7847 1.5507 22684TIP3 OH233156 7.589 0.841 3.126 0.2453 -0.0548 0.1713 22684TIP3 H133157 7.525 0.827 3.196 -1.6106 -3.3580 -1.8570 22684TIP3 H233158 7.659 0.778 3.144 0.3012 -0.1367 -0.3016 22685TIP3 OH233159 11.057 11.864 5.596 -0.0476 0.3963 0.1440 22685TIP3 H133160 11.134 11.893 5.547 0.3926 -0.9800 -0.0187 22685TIP3 H233161 11.032 11.782 5.555 -0.8145 0.1740 1.0302 22686TIP3 OH233162 9.844 1.890 11.279 -0.2968 0.3097 0.5874 22686TIP3 H133163 9.860 1.874 11.186 -1.2475 1.0400 0.2862 22686TIP3 H233164 9.885 1.815 11.323 0.5793 0.1979 -0.3740 22687TIP3 OH233165 10.462 2.384 3.261 0.6337 -0.0574 -0.2398 22687TIP3 H133166 10.475 2.396 3.355 -3.2535 -1.8455 0.7050 22687TIP3 H233167 10.378 2.426 3.242 1.1395 -0.0421 -2.8960 22688TIP3 OH233168 4.290 11.037 0.442 0.1547 -0.4794 -0.0895 22688TIP3 H133169 4.321 11.065 0.529 -1.6931 -2.3305 1.2450 22688TIP3 H233170 4.360 10.980 0.410 0.2146 -0.9394 0.8277 22689TIP3 OH233171 5.078 8.867 3.391 0.1045 -0.5771 -0.5645 22689TIP3 H133172 5.040 8.954 3.384 -0.1604 -0.6838 -0.4612 22689TIP3 H233173 5.016 8.818 3.445 0.5926 -0.6356 -0.0559 22690TIP3 OH233174 0.340 3.376 2.796 0.2884 -0.7437 0.7921 22690TIP3 H133175 0.402 3.367 2.724 -0.0257 0.9018 0.2927 22690TIP3 H233176 0.267 3.426 2.760 -0.3651 -0.8075 1.9603 22691TIP3 OH233177 2.176 0.246 3.230 0.1597 0.0481 0.5115 22691TIP3 H133178 2.219 0.249 3.316 -0.9014 -2.7635 1.2564 22691TIP3 H233179 2.090 0.207 3.247 0.2866 -1.5358 -1.9073 22692TIP3 OH233180 10.626 4.874 0.965 -0.2715 0.5134 0.0338 22692TIP3 H133181 10.652 4.960 0.999 0.3143 0.7582 -0.9957 22692TIP3 H233182 10.598 4.825 1.042 1.7120 0.7849 0.9767 22693TIP3 OH233183 3.875 6.135 12.816 0.2384 0.0655 0.0340 22693TIP3 H133184 3.959 6.182 12.823 0.0278 0.4012 0.3645 22693TIP3 H233185 3.809 6.205 12.818 -0.0966 -0.2637 0.9233 22694TIP3 OH233186 5.346 8.114 13.969 -0.3606 -0.1962 -0.5715 22694TIP3 H133187 5.432 8.076 13.987 -0.8995 -1.1742 0.0257 22694TIP3 H233188 5.288 8.039 13.957 -1.4660 0.3958 0.6980 22695TIP3 OH233189 3.289 7.901 0.156 0.3690 0.2083 0.2687 22695TIP3 H133190 3.239 7.854 0.223 0.9848 -1.6003 -0.4670 22695TIP3 H233191 3.290 7.842 0.081 2.1365 0.9315 -0.3286 22696TIP3 OH233192 4.603 8.883 2.727 0.0164 0.3100 0.1592 22696TIP3 H133193 4.582 8.876 2.820 -1.0655 0.0682 -0.0936 22696TIP3 H233194 4.530 8.931 2.689 -0.3716 -1.0189 -0.8486 22697TIP3 OH233195 1.546 0.878 12.628 -0.2265 0.0488 1.2668 22697TIP3 H133196 1.477 0.941 12.650 -0.9771 -1.1850 2.6171 22697TIP3 H233197 1.499 0.798 12.604 0.6921 -0.9577 2.6554 22698TIP3 OH233198 0.455 5.440 0.068 0.4323 0.3549 -0.1145 22698TIP3 H133199 0.433 5.394 14.220 1.9724 0.6429 -0.7250 22698TIP3 H233200 0.423 5.383 0.138 -1.7458 0.5252 -0.8900 22699TIP3 OH233201 8.845 6.790 10.129 -0.5506 0.1420 -0.0093 22699TIP3 H133202 8.783 6.837 10.185 0.1280 1.4310 -0.2853 22699TIP3 H233203 8.924 6.845 10.129 1.3672 -2.4018 1.8978 22700TIP3 OH233204 2.419 0.342 2.976 -0.2252 0.0952 0.0922 22700TIP3 H133205 2.379 0.257 2.991 -0.4958 0.3757 1.0115 22700TIP3 H233206 2.486 0.326 2.910 0.0796 -0.9351 0.6324 22701TIP3 OH233207 9.402 2.714 9.440 0.1401 -0.2418 0.3317 22701TIP3 H133208 9.483 2.740 9.396 -0.0135 0.7889 0.6380 22701TIP3 H233209 9.432 2.660 9.514 0.5882 0.4587 0.6790 22702TIP3 OH233210 2.721 11.659 5.141 0.0023 0.5547 -0.0327 22702TIP3 H133211 2.808 11.630 5.169 -0.3413 1.8619 2.6103 22702TIP3 H233212 2.660 11.609 5.195 -0.9046 0.2466 -1.2907 22703TIP3 OH233213 11.469 5.347 3.325 -0.4450 -0.4144 0.2019 22703TIP3 H133214 11.541 5.387 3.275 -0.9618 2.4395 1.5217 22703TIP3 H233215 11.509 5.321 3.408 -0.4890 -0.9272 0.0619 22704TIP3 OH233216 10.147 1.476 1.847 0.7701 -0.9611 0.4790 22704TIP3 H133217 10.124 1.412 1.779 0.6916 0.3945 -0.8054 22704TIP3 H233218 10.234 1.507 1.822 -0.2658 1.3905 -0.4925 22705TIP3 OH233219 5.497 11.195 12.205 -0.6111 -0.4127 -0.0231 22705TIP3 H133220 5.416 11.237 12.178 -0.6312 -1.1686 -1.1644 22705TIP3 H233221 5.488 11.104 12.178 0.6486 -0.4846 -0.2612 22706TIP3 OH233222 4.794 12.138 13.728 -0.8028 -0.1434 0.0643 22706TIP3 H133223 4.770 12.231 13.734 -1.6328 -0.3380 -0.1353 22706TIP3 H233224 4.868 12.128 13.788 -1.3566 0.4315 0.8507 22707TIP3 OH233225 3.549 5.675 0.553 -0.0855 -0.2537 -0.4599 22707TIP3 H133226 3.486 5.605 0.540 -0.1937 -0.3069 0.2953 22707TIP3 H233227 3.533 5.705 0.642 0.1035 0.5914 -0.7040 22708TIP3 OH233228 4.852 7.506 4.387 -0.0023 0.6030 -0.1876 22708TIP3 H133229 4.858 7.601 4.382 0.5236 0.5031 -1.8345 22708TIP3 H233230 4.926 7.480 4.443 2.7111 0.9005 -3.3606 22709TIP3 OH233231 6.127 0.119 1.136 0.0587 0.5215 -0.0040 22709TIP3 H133232 6.088 0.097 1.051 -1.1266 1.6775 0.2046 22709TIP3 H233233 6.053 0.117 1.197 0.8189 0.1615 0.9231 22710TIP3 OH233234 10.681 0.772 0.898 -0.8028 -0.0707 -0.6468 22710TIP3 H133235 10.762 0.789 0.850 -0.4891 1.3786 0.3377 22710TIP3 H233236 10.705 0.705 0.963 -0.9756 -1.2732 -1.7774 22711TIP3 OH233237 3.362 3.121 3.815 0.1121 -0.7604 -0.5427 22711TIP3 H133238 3.385 3.193 3.873 0.0274 -0.6272 -0.6744 22711TIP3 H233239 3.333 3.051 3.874 0.9206 -0.9539 -0.3721 22712TIP3 OH233240 9.324 0.307 2.810 0.1778 -0.4285 -0.2269 22712TIP3 H133241 9.259 0.273 2.749 -0.1692 -0.1515 -0.0163 22712TIP3 H233242 9.331 0.239 2.878 -0.5920 -0.0477 0.2492 22713TIP3 OH233243 0.304 2.144 0.717 -0.0497 -0.4215 -0.0716 22713TIP3 H133244 0.248 2.198 0.772 0.3268 0.3804 -0.4546 22713TIP3 H233245 0.391 2.151 0.757 0.2941 0.4164 -0.9069 22714TIP3 OH233246 5.891 0.456 4.878 0.1539 -0.3941 -0.1783 22714TIP3 H133247 5.941 0.444 4.797 0.0176 -1.2248 -0.1457 22714TIP3 H233248 5.823 0.389 4.874 -1.6467 1.3594 -0.7229 22715TIP3 OH233249 3.868 8.122 12.885 0.0556 0.4832 0.0399 22715TIP3 H133250 3.820 8.172 12.952 -0.9349 0.0337 -0.3163 22715TIP3 H233251 3.957 8.157 12.889 -0.7709 2.9113 -0.7694 22716TIP3 OH233252 9.496 4.484 3.636 0.4612 -0.2741 -0.0577 22716TIP3 H133253 9.535 4.424 3.572 -0.2473 0.9923 -1.7391 22716TIP3 H233254 9.402 4.480 3.617 0.3432 0.8492 0.2602 22717TIP3 OH233255 3.718 2.709 0.347 -0.6805 -0.4264 0.3630 22717TIP3 H133256 3.792 2.770 0.338 0.0277 -1.4845 -1.6987 22717TIP3 H233257 3.671 2.740 0.424 2.2659 -0.0883 2.2074 22718TIP3 OH233258 5.737 11.955 10.324 0.1789 -0.1371 0.1504 22718TIP3 H133259 5.822 11.989 10.297 -1.2004 1.5760 -2.4084 22718TIP3 H233260 5.719 11.884 10.263 -0.9644 0.6935 -0.5155 22719TIP3 OH233261 4.740 3.449 12.300 0.0828 -0.3836 0.2000 22719TIP3 H133262 4.734 3.530 12.350 -0.9503 -0.8556 0.8742 22719TIP3 H233263 4.830 3.446 12.269 0.6751 0.0697 1.7942 22720TIP3 OH233264 6.716 1.522 4.368 0.4929 -0.2658 0.0089 22720TIP3 H133265 6.763 1.576 4.432 1.7669 1.1143 -1.9701 22720TIP3 H233266 6.624 1.534 4.390 0.8409 1.2729 0.7475 22721TIP3 OH233267 5.998 1.883 5.158 -0.3810 0.1614 0.5103 22721TIP3 H133268 6.072 1.942 5.168 1.0515 -0.9932 -2.2261 22721TIP3 H233269 6.013 1.814 5.222 0.5178 0.3116 0.4616 22722TIP3 OH233270 12.121 0.013 13.091 0.2147 -0.6827 -0.5567 22722TIP3 H133271 12.062 12.241 13.024 0.1244 -0.2370 -0.6964 22722TIP3 H233272 12.208 12.244 13.064 0.2750 0.1174 -1.2651 22723TIP3 OH233273 7.281 3.596 1.837 -0.6877 0.3763 -0.6581 22723TIP3 H133274 7.350 3.565 1.779 -0.4355 -0.9769 0.3275 22723TIP3 H233275 7.243 3.672 1.791 0.8380 0.5896 -1.6164 22724TIP3 OH233276 4.960 3.771 14.201 0.0356 -0.0651 -0.1624 22724TIP3 H133277 4.965 3.792 14.108 0.5600 1.5003 0.1962 22724TIP3 H233278 4.903 3.838 0.005 -1.7195 -1.7451 0.3860 22725TIP3 OH233279 9.199 3.926 1.304 0.2426 -0.4458 0.2494 22725TIP3 H133280 9.236 3.998 1.253 1.2634 -0.1990 1.2839 22725TIP3 H233281 9.128 3.965 1.354 2.2998 0.5064 2.6490 22726TIP3 OH233282 2.309 3.593 13.492 -0.1336 0.0228 0.0949 22726TIP3 H133283 2.396 3.628 13.511 -0.5698 0.2972 1.7758 22726TIP3 H233284 2.298 3.605 13.397 1.5940 0.0846 -0.1251 22727TIP3 OH233285 6.008 8.858 12.256 -0.5746 -0.5176 0.2319 22727TIP3 H133286 6.085 8.874 12.201 -0.3402 0.3101 0.7866 22727TIP3 H233287 5.939 8.914 12.218 0.0192 1.2871 1.6807 22728TIP3 OH233288 6.057 6.301 2.780 0.6871 0.3993 0.1820 22728TIP3 H133289 6.016 6.293 2.865 -0.3163 1.9161 -0.1040 22728TIP3 H233290 6.118 6.374 2.790 -1.3872 2.4413 -1.0143 22729TIP3 OH233291 2.952 1.045 13.724 -0.0434 0.1921 0.2596 22729TIP3 H133292 2.983 0.976 13.665 -2.0049 0.2264 -0.9048 22729TIP3 H233293 2.937 1.000 13.807 -1.8406 -0.9853 -0.6373 22730TIP3 OH233294 10.892 8.512 9.770 0.3823 -0.2219 -0.3809 22730TIP3 H133295 10.836 8.550 9.838 -0.7880 0.4523 -1.6518 22730TIP3 H233296 10.831 8.464 9.713 1.4565 -1.5805 -0.4479 22731TIP3 OH233297 1.762 11.299 13.576 0.0802 -0.3889 0.0339 22731TIP3 H133298 1.845 11.308 13.622 0.4799 0.7084 -0.8699 22731TIP3 H233299 1.747 11.204 13.574 0.4775 -0.5283 1.6144 22732TIP3 OH233300 1.928 4.176 2.304 0.0244 -0.3892 -0.3743 22732TIP3 H133301 1.875 4.231 2.246 0.4027 -0.1665 -0.5125 22732TIP3 H233302 2.017 4.207 2.291 0.0373 0.1224 0.8257 22733TIP3 OH233303 2.757 0.507 12.470 0.1222 -0.0497 -0.0694 22733TIP3 H133304 2.805 0.572 12.522 0.6944 -0.6344 0.1372 22733TIP3 H233305 2.792 0.517 12.381 -0.6960 0.7935 -0.3166 22734TIP3 OH233306 0.844 4.248 14.064 -0.8127 0.1306 0.2035 22734TIP3 H133307 0.772 4.269 14.123 -0.1497 -0.4475 1.2280 22734TIP3 H233308 0.801 4.206 13.989 -1.4349 -1.6280 1.4748 22735TIP3 OH233309 6.598 7.507 11.652 0.2017 0.5390 0.5573 22735TIP3 H133310 6.548 7.573 11.604 1.7607 0.1915 -1.7309 22735TIP3 H233311 6.639 7.556 11.723 1.5220 2.1859 -1.2259 22736TIP3 OH233312 7.317 8.537 0.633 -0.4691 -0.1002 -0.3739 22736TIP3 H133313 7.224 8.552 0.649 -0.3861 -0.5329 0.6165 22736TIP3 H233314 7.351 8.508 0.718 0.8050 1.1999 -0.3981 22737TIP3 OH233315 7.330 10.968 2.092 0.0491 0.4689 -0.3282 22737TIP3 H133316 7.235 10.963 2.092 0.0888 -0.8992 0.4296 22737TIP3 H233317 7.359 10.877 2.088 1.3077 0.8089 0.3628 22738TIP3 OH233318 10.576 7.360 9.048 0.0035 0.6086 -0.0438 22738TIP3 H133319 10.612 7.448 9.060 -2.2430 1.8626 -1.6830 22738TIP3 H233320 10.624 7.325 8.972 -0.6733 1.4053 -0.8703 22739TIP3 OH233321 4.216 4.538 9.722 -0.5120 0.2179 0.4866 22739TIP3 H133322 4.276 4.492 9.780 -0.4898 -0.0176 0.2789 22739TIP3 H233323 4.169 4.468 9.676 1.4618 0.3341 -1.8862 22740TIP3 OH233324 2.567 10.520 4.962 -0.2581 0.0969 0.0231 22740TIP3 H133325 2.620 10.485 4.890 0.5899 2.1828 -0.4357 22740TIP3 H233326 2.551 10.445 5.019 2.0954 -0.8904 -0.5115 22741TIP3 OH233327 11.957 8.047 2.566 -0.2523 -0.0062 -0.0291 22741TIP3 H133328 11.907 8.089 2.496 0.6795 -0.5319 -1.0468 22741TIP3 H233329 11.918 7.960 2.574 -0.5080 0.1348 0.2679 22742TIP3 OH233330 0.316 7.381 9.805 0.5346 0.0554 -0.0758 22742TIP3 H133331 0.230 7.376 9.765 -0.0567 1.3083 0.9949 22742TIP3 H233332 0.357 7.458 9.765 1.4310 -0.8719 -1.0302 22743TIP3 OH233333 5.334 0.019 3.921 0.5504 0.0642 -0.4270 22743TIP3 H133334 5.424 0.051 3.917 0.5327 0.0967 -0.5661 22743TIP3 H233335 5.306 0.037 4.011 0.6631 0.1055 -0.3998 22744TIP3 OH233336 0.243 2.504 4.921 -0.1903 -0.7246 -0.1140 22744TIP3 H133337 0.264 2.460 4.839 0.2578 -1.2249 0.2617 22744TIP3 H233338 0.327 2.534 4.955 -0.4304 -0.0391 -0.0947 22745TIP3 OH233339 7.177 9.031 10.014 0.1544 -0.4360 -0.4963 22745TIP3 H133340 7.140 8.944 10.000 -0.3863 -0.2782 -0.0643 22745TIP3 H233341 7.102 9.090 10.013 0.4861 -0.0094 -0.4945 22746TIP3 OH233342 11.888 3.118 2.409 0.0958 -0.6610 -0.1684 22746TIP3 H133343 11.843 3.202 2.421 0.9940 -0.4316 2.0228 22746TIP3 H233344 11.840 3.056 2.464 -0.0897 -1.4253 -1.1574 22747TIP3 OH233345 5.473 4.330 0.486 -0.3657 -0.5410 0.5181 22747TIP3 H133346 5.435 4.249 0.521 -0.9347 -0.8191 -0.6666 22747TIP3 H233347 5.464 4.321 0.391 0.2185 0.6065 0.3357 22748TIP3 OH233348 12.154 3.246 11.772 -0.3834 0.1129 -0.3986 22748TIP3 H133349 12.212 3.196 11.829 -1.1414 -0.2635 0.0721 22748TIP3 H233350 12.183 3.337 11.781 0.4410 -0.1284 -0.5638 22749TIP3 OH233351 10.471 8.023 4.392 0.7578 -0.7484 0.3055 22749TIP3 H133352 10.489 8.054 4.481 -0.1790 0.8058 -0.0146 22749TIP3 H233353 10.529 8.076 4.336 -1.3561 1.0373 -0.3146 22750TIP3 OH233354 2.023 10.724 11.190 0.3760 -0.2460 -0.3344 22750TIP3 H133355 2.005 10.647 11.244 -1.5187 0.8697 0.7238 22750TIP3 H233356 2.036 10.690 11.102 0.6152 -1.8524 0.2933 22751TIP3 OH233357 2.122 2.153 2.460 -0.4994 0.5329 0.9094 22751TIP3 H133358 2.141 2.247 2.453 -0.3719 0.6237 2.2351 22751TIP3 H233359 2.092 2.141 2.550 0.8294 -0.9252 1.2132 22752TIP3 OH233360 2.487 9.011 1.555 -0.3552 0.4902 -0.0226 22752TIP3 H133361 2.459 9.040 1.642 1.3273 -0.8555 1.0123 22752TIP3 H233362 2.582 9.015 1.557 -0.2036 -1.4159 -1.1167 22753TIP3 OH233363 11.899 4.592 12.689 0.2362 0.0555 0.6735 22753TIP3 H133364 11.827 4.654 12.679 0.5732 0.3358 -0.1357 22753TIP3 H233365 11.859 4.507 12.671 -0.4285 -0.1087 2.6751 22754TIP3 OH233366 4.316 10.514 11.422 0.1048 -0.6787 0.0766 22754TIP3 H133367 4.384 10.525 11.356 0.2744 0.1484 0.3778 22754TIP3 H233368 4.363 10.519 11.506 -0.6456 3.2347 0.4448 22755TIP3 OH233369 8.527 7.897 11.346 0.4341 0.6703 -0.4842 22755TIP3 H133370 8.445 7.935 11.316 -0.7381 0.0476 1.7600 22755TIP3 H233371 8.550 7.832 11.280 -0.4442 1.3940 -1.5229 22756TIP3 OH233372 5.573 5.303 0.238 0.7725 -0.1115 0.3751 22756TIP3 H133373 5.634 5.316 0.165 0.7564 -1.3870 0.1205 22756TIP3 H233374 5.620 5.336 0.315 2.2221 -2.0238 0.3564 22757TIP3 OH233375 5.236 2.249 0.259 -0.5063 -0.3265 0.0390 22757TIP3 H133376 5.148 2.283 0.277 -1.4948 -2.6505 -0.0298 22757TIP3 H233377 5.244 2.172 0.315 1.7219 0.0715 0.3903 22758TIP3 OH233378 8.683 7.014 2.134 -0.3683 -0.0302 0.0516 22758TIP3 H133379 8.666 6.938 2.190 0.0362 -0.9254 -1.0008 22758TIP3 H233380 8.619 7.080 2.162 0.0032 -0.3510 1.7257 22759TIP3 OH233381 6.706 8.694 12.097 -0.4611 0.4045 -0.4233 22759TIP3 H133382 6.726 8.601 12.099 -1.0811 0.2685 -0.2037 22759TIP3 H233383 6.692 8.714 12.005 0.7171 0.5216 -0.5901 22760TIP3 OH233384 2.817 7.691 0.817 0.2457 -0.8435 -0.5121 22760TIP3 H133385 2.895 7.722 0.863 0.8301 -1.5190 -1.0337 22760TIP3 H233386 2.756 7.665 0.887 1.0670 -1.7237 -0.1070 22761TIP3 OH233387 12.224 9.365 10.776 -0.1359 -0.1537 0.1137 22761TIP3 H133388 12.179 9.287 10.742 0.7305 -1.0523 0.9267 22761TIP3 H233389 0.000 9.335 10.859 0.6122 1.0109 0.2106 22762TIP3 OH233390 1.083 3.208 1.901 -0.2195 -0.5588 0.8011 22762TIP3 H133391 1.136 3.209 1.981 0.3440 1.5117 0.4501 22762TIP3 H233392 1.147 3.209 1.830 -0.6045 2.5958 0.3627 22763TIP3 OH233393 1.199 10.231 12.939 -0.5573 0.5867 0.0110 22763TIP3 H133394 1.196 10.326 12.923 0.0912 0.3957 -1.4811 22763TIP3 H233395 1.130 10.195 12.884 0.9345 -0.0076 -1.5854 22764TIP3 OH233396 5.703 8.539 10.181 -0.2116 0.4517 0.2255 22764TIP3 H133397 5.749 8.598 10.241 -0.7482 0.9463 0.1551 22764TIP3 H233398 5.768 8.517 10.115 1.1986 -2.0602 2.2416 22765TIP3 OH233399 1.018 1.841 3.931 -0.2098 0.7488 -0.2135 22765TIP3 H133400 0.964 1.854 3.854 1.1964 -0.1711 -1.4135 22765TIP3 H233401 0.996 1.913 3.989 -1.7204 1.1283 -1.2207 22766TIP3 OH233402 2.495 8.329 0.895 0.0647 0.4648 -0.8511 22766TIP3 H133403 2.533 8.279 0.823 -2.5106 -1.0086 -1.3257 22766TIP3 H233404 2.428 8.271 0.931 -0.7723 2.3375 0.7708 22767TIP3 OH233405 5.580 8.001 10.189 0.0246 0.0514 0.0379 22767TIP3 H133406 5.671 8.029 10.189 -0.1942 0.8793 1.5307 22767TIP3 H233407 5.540 8.050 10.261 -1.6980 0.0232 -0.8439 22768TIP3 OH233408 3.540 2.843 1.805 -0.1642 0.1237 -0.5097 22768TIP3 H133409 3.591 2.835 1.724 0.0477 -0.7593 -0.3079 22768TIP3 H233410 3.534 2.937 1.821 -1.0235 0.3546 -2.0474 22769TIP3 OH233411 9.288 7.777 10.656 -0.0216 0.9806 0.1688 22769TIP3 H133412 9.376 7.813 10.651 -0.2449 1.4547 -0.3858 22769TIP3 H233413 9.230 7.853 10.652 -0.4558 0.6911 0.7374 22770TIP3 OH233414 2.644 1.535 4.925 -0.0440 -0.4025 0.0742 22770TIP3 H133415 2.713 1.551 4.989 -1.3532 -0.1348 1.4691 22770TIP3 H233416 2.647 1.610 4.866 0.5898 -0.2132 0.3410 22771TIP3 OH233417 1.595 3.143 1.144 0.0345 0.0627 -0.1768 22771TIP3 H133418 1.634 3.059 1.168 -0.7891 -0.5353 -0.8942 22771TIP3 H233419 1.592 3.192 1.227 3.8631 0.8502 -0.2960 22772TIP3 OH233420 1.663 2.246 11.122 0.2712 0.8560 -0.3711 22772TIP3 H133421 1.622 2.215 11.202 -2.4573 -1.7235 -2.5672 22772TIP3 H233422 1.633 2.337 11.113 -0.7648 0.6287 0.6569 22773TIP3 OH233423 8.781 3.929 13.676 -0.5176 -0.3299 -0.6323 22773TIP3 H133424 8.770 3.968 13.763 1.2827 1.2437 -1.0229 22773TIP3 H233425 8.703 3.955 13.627 -0.9588 -0.1603 0.1539 22774TIP3 OH233426 6.366 9.791 10.662 -0.1847 -0.3189 -0.2672 22774TIP3 H133427 6.352 9.845 10.584 -2.3109 0.3301 0.5009 22774TIP3 H233428 6.459 9.767 10.657 0.1246 0.9737 -2.1698 22775TIP3 OH233429 5.333 1.539 4.053 -0.0379 0.0015 -0.1486 22775TIP3 H133430 5.277 1.612 4.077 0.8333 -0.1652 2.8164 22775TIP3 H233431 5.275 1.463 4.053 -0.1650 0.0807 1.1635 22776TIP3 OH233432 4.310 6.980 1.941 -0.4243 0.2133 -0.2396 22776TIP3 H133433 4.400 6.952 1.952 0.5785 2.7754 -1.1320 22776TIP3 H233434 4.260 6.898 1.931 1.9691 -1.2379 -1.0776 22777TIP3 OH233435 4.026 3.797 4.143 0.3189 -0.5150 0.0538 22777TIP3 H133436 4.101 3.767 4.091 -0.1027 -1.2527 -0.1389 22777TIP3 H233437 4.034 3.893 4.143 -0.2028 -0.4206 -2.2020 22778TIP3 OH233438 5.282 10.498 11.468 -0.3379 -0.4219 0.0820 22778TIP3 H133439 5.286 10.467 11.558 -0.9377 -0.4219 0.1172 22778TIP3 H233440 5.225 10.435 11.423 -1.1476 0.3181 0.0328 22779TIP3 OH233441 9.565 11.585 0.149 0.0786 0.0975 -0.2779 22779TIP3 H133442 9.526 11.516 0.204 -0.5077 0.9901 0.4495 22779TIP3 H233443 9.490 11.625 0.104 0.0778 1.9623 1.2769 22780TIP3 OH233444 9.730 5.041 10.749 -0.6106 0.0612 0.5658 22780TIP3 H133445 9.759 4.981 10.818 -0.7618 -0.5564 0.0915 22780TIP3 H233446 9.723 5.126 10.794 -2.2100 -0.6173 1.6829 22781TIP3 OH233447 4.660 10.971 10.116 -0.1211 0.4019 0.4227 22781TIP3 H133448 4.641 10.941 10.027 2.1255 -2.2343 0.7179 22781TIP3 H233449 4.722 11.043 10.104 0.3087 -0.0589 -0.1400 22782TIP3 OH233450 10.278 1.539 0.724 0.7034 -0.3595 -0.2200 22782TIP3 H133451 10.248 1.566 0.637 0.0572 1.4299 0.5159 22782TIP3 H233452 10.361 1.586 0.736 0.0855 0.5195 0.6783 22783TIP3 OH233453 5.289 6.063 12.121 -0.2360 0.6002 0.0700 22783TIP3 H133454 5.281 5.983 12.070 -0.7531 0.2601 0.6696 22783TIP3 H233455 5.383 6.078 12.127 -0.1601 1.6033 -2.4239 22784TIP3 OH233456 5.097 11.821 12.581 -0.2104 -0.0125 0.2540 22784TIP3 H133457 5.072 11.795 12.492 2.5126 0.2154 -0.6576 22784TIP3 H233458 5.019 11.866 12.615 -1.2200 0.2175 -2.1368 22785TIP3 OH233459 8.458 3.707 10.222 1.1161 0.3659 -0.1413 22785TIP3 H133460 8.537 3.750 10.255 -0.6634 2.5248 1.6263 22785TIP3 H233461 8.486 3.618 10.201 3.8360 0.8076 1.2183 22786TIP3 OH233462 3.033 2.737 9.991 -0.6739 0.2763 0.5521 22786TIP3 H133463 2.956 2.696 9.952 0.9004 -1.5664 -0.7491 22786TIP3 H233464 3.068 2.672 10.052 0.4390 0.6665 0.3632 22787TIP3 OH233465 4.131 1.677 4.924 0.3829 -0.5570 0.7720 22787TIP3 H133466 4.181 1.596 4.923 1.4883 0.0818 1.7493 22787TIP3 H233467 4.117 1.698 4.832 -1.3675 -2.6680 0.4669 22788TIP3 OH233468 8.716 8.563 10.088 0.5145 0.2507 -0.7398 22788TIP3 H133469 8.658 8.516 10.028 -0.0952 0.7213 -0.5237 22788TIP3 H233470 8.682 8.652 10.090 0.4577 0.2168 0.3901 22789TIP3 OH233471 0.164 8.643 4.105 0.0156 -0.0166 0.1350 22789TIP3 H133472 0.203 8.652 4.193 0.1241 -0.2291 0.1093 22789TIP3 H233473 0.180 8.728 4.064 -0.3184 0.1944 0.4326 22790TIP3 OH233474 1.126 10.128 2.972 -0.3402 -0.0068 0.5742 22790TIP3 H133475 1.041 10.170 2.986 -0.4893 -0.2768 0.4998 22790TIP3 H233476 1.153 10.157 2.885 0.1875 0.9933 1.0528 22791TIP3 OH233477 1.161 11.472 5.007 0.3876 -0.7189 0.1799 22791TIP3 H133478 1.156 11.392 5.059 2.0414 0.0949 1.7372 22791TIP3 H233479 1.079 11.518 5.025 -0.3302 -1.7968 -0.2917 22792TIP3 OH233480 11.922 6.676 13.787 -0.0328 -0.6152 0.2507 22792TIP3 H133481 11.937 6.699 13.878 -0.9936 0.5416 0.1442 22792TIP3 H233482 11.895 6.758 13.746 1.1936 -0.9185 -1.2726 22793TIP3 OH233483 7.472 8.789 11.084 0.1923 0.0129 -0.2592 22793TIP3 H133484 7.523 8.853 11.134 -0.6080 -0.5352 1.3298 22793TIP3 H233485 7.430 8.735 11.151 -1.6490 -0.1982 -1.5113 22794TIP3 OH233486 12.053 5.930 0.992 0.0544 0.2326 0.4628 22794TIP3 H133487 12.035 6.016 0.953 0.3335 -0.5274 -1.4184 22794TIP3 H233488 12.143 5.936 1.024 -0.1994 0.8920 1.0714 22795TIP3 OH233489 1.733 11.278 11.029 -0.6032 -1.0172 0.3865 22795TIP3 H133490 1.715 11.370 11.048 -2.0034 -1.0802 -0.4619 22795TIP3 H233491 1.648 11.235 11.036 -0.2808 -1.9354 -0.8971 22796TIP3 OH233492 8.842 9.385 8.998 0.0223 -0.3301 -0.3741 22796TIP3 H133493 8.888 9.406 9.079 0.1859 1.1817 -0.8136 22796TIP3 H233494 8.782 9.459 8.986 -0.9305 -1.1830 -0.9552 22797TIP3 OH233495 10.166 8.026 1.537 -0.0231 -0.0375 -0.1329 22797TIP3 H133496 10.241 8.073 1.499 -0.2253 0.9228 0.6117 22797TIP3 H233497 10.126 8.089 1.597 -1.7017 -0.3843 -0.8425 22798TIP3 OH233498 12.138 9.151 13.011 0.2399 0.4163 -0.1110 22798TIP3 H133499 12.170 9.164 13.100 0.9452 0.5751 -0.3763 22798TIP3 H233500 12.203 9.196 12.956 -0.0012 0.0248 -0.7218 22799TIP3 OH233501 3.440 10.491 2.421 -0.2157 -0.2804 -0.2073 22799TIP3 H133502 3.482 10.424 2.367 0.1778 -1.0097 0.9770 22799TIP3 H233503 3.357 10.452 2.448 -0.1182 -0.1729 0.2459 22800TIP3 OH233504 5.153 10.511 13.394 -0.2055 0.0022 -0.0921 22800TIP3 H133505 5.197 10.446 13.340 -1.1832 0.9797 -2.1912 22800TIP3 H233506 5.215 10.584 13.401 -0.5261 0.3851 -1.0130 22801TIP3 OH233507 12.201 9.012 0.966 -0.6363 0.0369 -0.1754 22801TIP3 H133508 12.221 9.100 0.934 0.1965 0.1539 0.6145 22801TIP3 H233509 12.259 8.954 0.916 -0.6248 0.0246 -0.1480 22802TIP3 OH233510 7.916 8.280 14.152 0.4278 -0.3567 -1.0403 22802TIP3 H133511 7.938 8.252 0.008 -2.2157 -0.0330 -0.1932 22802TIP3 H233512 7.988 8.339 14.127 0.7146 0.4033 1.3250 22803TIP3 OH233513 1.204 3.273 0.734 -0.4890 -0.6749 0.1148 22803TIP3 H133514 1.270 3.299 0.799 0.9199 0.6561 -1.7464 22803TIP3 H233515 1.166 3.193 0.770 1.2158 -0.7698 1.8973 22804TIP3 OH233516 6.821 9.733 1.765 0.2986 0.1116 -0.0600 22804TIP3 H133517 6.761 9.727 1.691 0.4498 0.2818 -0.1950 22804TIP3 H233518 6.878 9.807 1.745 1.2882 -0.7474 -0.4607 22805TIP3 OH233519 5.415 10.740 12.273 -0.0588 0.2099 -0.0494 22805TIP3 H133520 5.479 10.749 12.343 -0.3585 1.4266 0.1008 22805TIP3 H233521 5.395 10.647 12.270 -0.9801 0.2566 2.3514 22806TIP3 OH233522 8.477 1.913 4.672 0.2239 -0.1548 -0.4183 22806TIP3 H133523 8.559 1.963 4.673 -1.2041 2.3519 0.8435 22806TIP3 H233524 8.463 1.892 4.580 1.3183 1.0564 -0.8952 22807TIP3 OH233525 10.389 3.526 9.780 0.0971 -0.0107 0.1358 22807TIP3 H133526 10.461 3.511 9.842 0.6207 1.8479 0.0335 22807TIP3 H233527 10.313 3.544 9.835 -0.3370 -1.9705 0.2432 22808TIP3 OH233528 9.920 4.917 0.813 -0.5895 0.5316 -0.0543 22808TIP3 H133529 9.909 4.983 0.881 0.3135 -0.1690 0.8038 22808TIP3 H233530 9.864 4.844 0.841 -1.6991 0.9661 -1.0713 22809TIP3 OH233531 8.058 11.196 9.088 -0.1795 0.0462 -0.7247 22809TIP3 H133532 8.113 11.180 9.011 -0.2171 -0.8654 -0.5748 22809TIP3 H233533 7.975 11.226 9.053 0.1827 0.7609 -0.9854 22810TIP3 OH233534 11.420 1.417 0.239 -0.4715 -0.4936 -0.3732 22810TIP3 H133535 11.361 1.442 0.168 -0.1422 -0.2457 -0.5594 22810TIP3 H233536 11.496 1.379 0.196 0.3343 0.8989 -0.2329 22811TIP3 OH233537 5.765 0.584 12.234 -0.8082 -0.2368 0.0610 22811TIP3 H133538 5.754 0.493 12.260 -1.0194 -0.2635 -0.1195 22811TIP3 H233539 5.856 0.605 12.256 -0.8227 -0.4245 0.3024 22812TIP3 OH233540 10.553 11.150 0.253 0.1341 0.2896 0.7037 22812TIP3 H133541 10.557 11.138 0.158 0.6091 -0.8731 0.8556 22812TIP3 H233542 10.465 11.122 0.277 0.1519 0.1914 0.6550 22813TIP3 OH233543 3.716 8.841 8.822 0.2377 -0.8097 0.2219 22813TIP3 H133544 3.782 8.810 8.760 1.0349 0.6529 0.2953 22813TIP3 H233545 3.633 8.818 8.782 0.7725 -1.3926 -0.5790 22814TIP3 OH233546 9.223 0.219 0.212 0.2989 -0.2183 0.4497 22814TIP3 H133547 9.171 0.234 0.291 -1.6728 -0.2666 -0.7608 22814TIP3 H233548 9.298 0.168 0.242 -1.4954 -2.1406 1.9902 22815TIP3 OH233549 11.813 10.688 11.549 -0.5577 0.2696 0.4333 22815TIP3 H133550 11.748 10.658 11.612 -0.2745 -1.3683 0.0014 22815TIP3 H233551 11.897 10.673 11.592 -0.3930 -0.0456 0.0070 22816TIP3 OH233552 8.877 1.478 9.180 0.4595 0.4146 0.1139 22816TIP3 H133553 8.968 1.472 9.208 0.8791 0.2551 -1.1767 22816TIP3 H233554 8.873 1.558 9.128 -0.2975 0.7664 0.7108 22817TIP3 OH233555 6.929 5.746 3.022 0.1644 0.6672 0.0742 22817TIP3 H133556 7.006 5.802 3.026 0.1380 0.8748 -1.5894 22817TIP3 H233557 6.963 5.658 3.039 0.3189 1.0507 1.9675 22818TIP3 OH233558 2.752 10.569 0.008 0.2613 0.5966 -0.1767 22818TIP3 H133559 2.825 10.617 0.047 2.0434 -1.9003 -0.1722 22818TIP3 H233560 2.723 10.510 0.077 -2.7566 2.3891 0.2681 22819TIP3 OH233561 6.900 7.024 13.081 0.2276 -1.1253 0.3346 22819TIP3 H133562 6.817 7.001 13.123 -0.5903 1.3367 0.1749 22819TIP3 H233563 6.878 7.095 13.021 2.6314 0.5841 1.3145 22820TIP3 OH233564 1.888 1.728 0.006 0.4892 0.0803 0.4014 22820TIP3 H133565 1.965 1.688 14.198 0.5729 1.9388 -1.3896 22820TIP3 H233566 1.915 1.818 0.026 -1.4113 0.9952 -0.9341 22821TIP3 OH233567 6.351 8.465 11.349 0.1288 -0.1286 -0.1318 22821TIP3 H133568 6.425 8.522 11.368 0.5081 -0.9160 0.8926 22821TIP3 H233569 6.308 8.504 11.273 1.5139 0.4135 -0.6541 22822TIP3 OH233570 4.132 10.907 4.704 -0.1054 0.1758 0.0077 22822TIP3 H133571 4.084 10.847 4.761 -0.3136 -1.9795 -2.2188 22822TIP3 H233572 4.141 10.858 4.621 -1.6551 3.7859 -2.5440 22823TIP3 OH233573 3.254 0.952 1.798 1.1345 -0.3667 0.1319 22823TIP3 H133574 3.283 0.881 1.740 -0.2509 0.7113 -1.9800 22823TIP3 H233575 3.215 1.017 1.739 -2.5830 -0.2556 2.4115 22824TIP3 OH233576 1.309 7.941 2.007 -0.6834 0.5928 0.5858 22824TIP3 H133577 1.357 7.860 1.990 0.9113 1.3814 1.1968 22824TIP3 H233578 1.235 7.938 1.946 -0.1019 -0.8353 -0.0929 22825TIP3 OH233579 0.793 1.943 2.053 0.1460 0.0606 0.7047 22825TIP3 H133580 0.852 1.891 1.999 0.1043 -0.0468 0.7620 22825TIP3 H233581 0.713 1.891 2.058 0.6209 -0.5800 2.0089 22826TIP3 OH233582 8.257 7.385 1.133 -0.0026 0.1183 0.3767 22826TIP3 H133583 8.242 7.415 1.223 -0.0601 -0.1328 0.4519 22826TIP3 H233584 8.351 7.397 1.119 0.0296 0.0300 0.5172 22827TIP3 OH233585 1.999 11.848 9.273 0.3094 -0.7372 0.3306 22827TIP3 H133586 2.067 11.915 9.273 0.3795 -0.6776 -2.9658 22827TIP3 H233587 2.033 11.781 9.332 2.0383 0.3919 0.7169 22828TIP3 OH233588 7.024 1.854 1.176 0.0927 -0.3439 0.1167 22828TIP3 H133589 6.979 1.930 1.139 -1.5192 -1.1135 0.4216 22828TIP3 H233590 7.022 1.868 1.271 1.3078 0.0288 0.1105 22829TIP3 OH233591 5.131 6.875 1.990 -0.2738 -0.4096 0.4653 22829TIP3 H133592 5.169 6.806 1.937 0.7745 0.1239 0.5059 22829TIP3 H233593 5.094 6.830 2.066 1.6013 -0.8060 1.1814 22830TIP3 OH233594 4.034 0.032 3.167 0.1371 0.0537 0.2487 22830TIP3 H133595 4.104 0.015 3.104 1.1991 2.5365 0.6360 22830TIP3 H233596 3.958 0.055 3.113 -0.4203 -2.4416 -0.1658 22831TIP3 OH233597 10.611 11.836 12.634 0.4506 -0.2499 -0.2665 22831TIP3 H133598 10.614 11.855 12.728 0.2297 -2.5921 0.2659 22831TIP3 H233599 10.541 11.893 12.601 0.5173 0.5971 0.9779 22832TIP3 OH233600 7.092 2.099 3.882 -0.2312 0.3875 -0.2731 22832TIP3 H133601 7.178 2.062 3.903 1.0929 2.4812 -1.6187 22832TIP3 H233602 7.058 2.129 3.967 0.6301 0.0653 0.2001 22833TIP3 OH233603 4.240 0.197 5.105 -0.5945 0.2472 -0.0888 22833TIP3 H133604 4.151 0.167 5.089 -0.6043 0.3887 -0.3124 22833TIP3 H233605 4.232 0.261 5.175 -0.3270 -1.6889 1.7980 22834TIP3 OH233606 8.144 7.529 10.799 0.2778 -0.1401 -0.2603 22834TIP3 H133607 8.205 7.469 10.757 1.0614 0.9761 -0.7777 22834TIP3 H233608 8.195 7.568 10.870 -0.0749 0.2356 -0.2103 22835TIP3 OH233609 8.225 2.978 0.318 -0.0951 0.1367 0.2123 22835TIP3 H133610 8.298 2.965 0.258 -1.2496 1.8243 -1.6934 22835TIP3 H233611 8.217 3.073 0.326 -0.5609 -0.0240 2.3838 22836TIP3 OH233612 10.698 12.250 13.042 0.1974 -0.4643 0.3709 22836TIP3 H133613 10.700 12.179 12.978 1.3589 -0.9320 0.8943 22836TIP3 H233614 10.765 12.226 13.106 1.4440 1.6681 -0.0426 22837TIP3 OH233615 3.299 3.131 0.268 0.2049 -0.3380 -1.0823 22837TIP3 H133616 3.332 3.042 0.261 -1.9220 -1.2268 -0.4966 22837TIP3 H233617 3.281 3.142 0.362 1.1318 1.0039 -1.0286 22838TIP3 OH233618 7.175 2.266 9.358 -0.2011 -0.0149 0.0939 22838TIP3 H133619 7.238 2.334 9.383 -0.2857 0.0752 0.0666 22838TIP3 H233620 7.180 2.264 9.262 0.1465 -0.3818 0.1171 22839TIP3 OH233621 0.595 10.926 0.673 -0.2109 -0.1570 -0.5196 22839TIP3 H133622 0.676 10.935 0.623 0.6114 -3.1041 0.0725 22839TIP3 H233623 0.553 10.848 0.637 -1.1285 -0.5659 1.3044 22840TIP3 OH233624 8.363 10.662 4.734 -0.4919 0.0750 0.5797 22840TIP3 H133625 8.368 10.632 4.825 -0.9321 1.1218 0.9649 22840TIP3 H233626 8.385 10.755 4.738 -1.2481 0.3042 -0.2937 22841TIP3 OH233627 6.881 4.141 4.292 -0.5835 0.2752 0.1378 22841TIP3 H133628 6.802 4.186 4.319 -0.2574 0.1931 1.2522 22841TIP3 H233629 6.854 4.088 4.216 -1.6008 0.1973 0.5442 22842TIP3 OH233630 5.176 1.062 12.136 -0.5806 0.3876 -0.2858 22842TIP3 H133631 5.106 1.007 12.171 -1.3280 1.4894 -0.0210 22842TIP3 H233632 5.160 1.064 12.041 -1.2386 1.0797 -0.1644 22843TIP3 OH233633 5.308 2.140 10.878 -0.1792 0.2210 -0.5623 22843TIP3 H133634 5.385 2.098 10.839 -1.0050 0.6136 -2.7243 22843TIP3 H233635 5.238 2.127 10.814 -1.5193 1.2448 0.6384 22844TIP3 OH233636 4.552 12.249 0.661 0.3556 -0.3659 0.1784 22844TIP3 H133637 4.595 12.170 0.627 -0.7165 -0.9704 0.1887 22844TIP3 H233638 4.483 12.216 0.718 -0.1977 0.5880 0.0795 22845TIP3 OH233639 10.635 10.971 8.947 -0.0002 -0.4385 0.2129 22845TIP3 H133640 10.694 11.000 8.878 2.5184 -1.0173 1.9889 22845TIP3 H233641 10.558 11.027 8.938 0.9965 0.6955 -1.9046 22846TIP3 OH233642 10.259 6.274 12.523 -0.3608 0.4077 -0.0534 22846TIP3 H133643 10.216 6.320 12.594 -0.5902 0.5809 -0.3007 22846TIP3 H233644 10.189 6.258 12.459 -1.3869 -4.1088 1.8316 22847TIP3 OH233645 9.496 5.247 12.462 0.0810 0.2125 0.6193 22847TIP3 H133646 9.568 5.205 12.417 0.2287 0.5821 0.5087 22847TIP3 H233647 9.527 5.258 12.552 -0.2799 -0.6865 0.8654 22848TIP3 OH233648 5.558 3.719 2.597 -0.3670 -0.2236 0.0648 22848TIP3 H133649 5.465 3.705 2.580 -0.4252 1.1695 -0.9211 22848TIP3 H233650 5.602 3.658 2.537 -0.6457 0.9939 -1.4514 22849TIP3 OH233651 0.699 1.853 1.636 0.0553 -0.2235 0.6010 22849TIP3 H133652 0.761 1.781 1.645 0.4187 0.0501 0.3442 22849TIP3 H233653 0.754 1.929 1.616 -0.0667 0.6211 3.1285 22850TIP3 OH233654 9.010 2.069 10.439 0.6877 -0.3870 -0.1584 22850TIP3 H133655 9.024 1.974 10.446 -0.5579 -0.5058 1.1264 22850TIP3 H233656 9.026 2.101 10.528 0.6627 0.5608 -0.4937 22851TIP3 OH233657 0.364 5.160 5.099 0.2834 -1.0051 -0.2836 22851TIP3 H133658 0.269 5.173 5.103 0.5016 1.3666 -0.9243 22851TIP3 H233659 0.390 5.150 5.191 -0.3227 1.3371 0.2246 22852TIP3 OH233660 12.218 8.125 13.507 -0.3676 0.2188 0.6099 22852TIP3 H133661 12.178 8.201 13.463 1.6385 1.2619 0.4948 22852TIP3 H233662 12.143 8.072 13.533 -1.8471 2.0618 0.3892 22853TIP3 OH233663 7.046 0.044 1.225 0.0322 -0.6071 0.3651 22853TIP3 H133664 6.998 0.112 1.178 -0.8610 -1.7173 -0.3707 22853TIP3 H233665 7.138 0.071 1.220 -0.2525 0.2608 -0.3844 22854TIP3 OH233666 7.744 1.216 5.324 -0.6627 -0.0552 -0.7234 22854TIP3 H133667 7.666 1.249 5.368 1.1826 0.4177 2.4962 22854TIP3 H233668 7.759 1.279 5.253 -1.8699 1.2309 0.0937 22855TIP3 OH233669 4.184 11.259 4.463 -0.5515 -0.3002 -0.3104 22855TIP3 H133670 4.200 11.345 4.501 -0.2007 -0.0346 -1.0536 22855TIP3 H233671 4.249 11.202 4.504 -1.1558 -0.3452 0.6139 22856TIP3 OH233672 0.175 8.673 2.474 -0.0532 0.0428 0.3896 22856TIP3 H133673 0.122 8.742 2.514 1.6147 0.6377 1.6636 22856TIP3 H233674 0.212 8.713 2.396 -1.7452 -0.5089 -0.7538 22857TIP3 OH233675 11.812 7.775 3.736 -0.1091 0.3248 -0.5469 22857TIP3 H133676 11.751 7.706 3.762 -1.3530 0.8290 -1.9943 22857TIP3 H233677 11.788 7.850 3.791 0.0267 0.1589 -0.2584 22858TIP3 OH233678 2.485 0.630 12.528 0.2482 0.7179 0.2057 22858TIP3 H133679 2.562 0.575 12.513 -0.2841 -0.1219 0.4610 22858TIP3 H233680 2.501 0.708 12.476 0.8989 0.2004 -0.4024 22859TIP3 OH233681 8.906 6.863 0.940 -0.4035 0.2962 0.1128 22859TIP3 H133682 8.867 6.846 0.854 0.8579 -2.0959 -0.0996 22859TIP3 H233683 8.992 6.901 0.920 0.2742 -1.1026 0.2017 22860TIP3 OH233684 1.557 7.503 12.558 0.0559 0.6289 -0.1280 22860TIP3 H133685 1.503 7.440 12.605 -0.0979 0.8813 0.0355 22860TIP3 H233686 1.562 7.579 12.616 0.3328 0.7249 -0.2746 22861TIP3 OH233687 2.730 6.593 11.295 -0.0936 -0.5279 -0.3009 22861TIP3 H133688 2.645 6.629 11.268 0.7985 0.2541 -2.2240 22861TIP3 H233689 2.764 6.656 11.359 -0.9460 -0.8556 0.4955 22862TIP3 OH233690 11.157 7.366 9.295 -0.2883 0.3339 -0.2735 22862TIP3 H133691 11.237 7.416 9.279 -0.9342 1.1269 -1.0704 22862TIP3 H233692 11.118 7.407 9.372 -0.4793 0.6333 -0.5299 22863TIP3 OH233693 3.768 0.489 9.550 -0.3076 -0.1369 -0.3739 22863TIP3 H133694 3.818 0.569 9.564 -2.5300 0.9924 1.5938 22863TIP3 H233695 3.736 0.496 9.460 0.9400 0.2764 -0.8159 22864TIP3 OH233696 1.112 8.706 10.571 -0.0561 -0.4435 0.3135 22864TIP3 H133697 1.137 8.692 10.480 -2.8687 -1.8181 -0.3552 22864TIP3 H233698 1.100 8.801 10.579 0.3667 -0.2992 -0.7072 22865TIP3 OH233699 11.244 9.151 0.201 0.5858 -0.2835 0.7950 22865TIP3 H133700 11.321 9.170 0.256 1.7479 -0.3001 -0.7533 22865TIP3 H233701 11.214 9.236 0.172 0.9314 -0.3443 0.2363 22866TIP3 OH233702 7.178 8.830 12.641 0.4740 0.2252 0.2598 22866TIP3 H133703 7.139 8.743 12.636 -2.2519 1.1918 1.9885 22866TIP3 H233704 7.209 8.837 12.732 -2.2304 2.0138 1.1768 22867TIP3 OH233705 2.856 10.120 3.925 0.1589 0.4887 -0.1145 22867TIP3 H133706 2.848 10.025 3.931 1.7090 0.3283 -0.0499 22867TIP3 H233707 2.935 10.141 3.974 0.0949 1.7648 -0.4980 22868TIP3 OH233708 4.325 4.464 10.444 0.1947 -0.2580 0.4512 22868TIP3 H133709 4.354 4.379 10.412 1.4729 0.2001 0.3009 22868TIP3 H233710 4.397 4.523 10.422 -0.6155 0.8387 0.6534 22869TIP3 OH233711 7.939 8.798 13.028 -0.2554 -0.1489 0.5839 22869TIP3 H133712 7.932 8.747 13.108 -0.5468 0.1936 0.7823 22869TIP3 H233713 8.020 8.848 13.039 1.0167 -1.8865 -0.3993 22870TIP3 OH233714 4.194 11.324 1.824 0.2302 0.4180 -0.2605 22870TIP3 H133715 4.224 11.414 1.813 0.4022 0.3429 -0.3999 22870TIP3 H233716 4.258 11.271 1.777 1.0304 0.0832 1.1250 22871TIP3 OH233717 10.586 4.935 2.318 -0.5203 0.2369 0.2067 22871TIP3 H133718 10.674 4.936 2.281 -1.0868 -0.7702 -1.2553 22871TIP3 H233719 10.564 4.842 2.326 -1.3078 0.4651 0.9253 22872TIP3 OH233720 9.116 2.627 2.539 -0.6078 0.1197 -0.3234 22872TIP3 H133721 9.037 2.596 2.496 -0.8073 -0.5524 0.5112 22872TIP3 H233722 9.184 2.566 2.512 -1.1555 -1.6322 1.9412 22873TIP3 OH233723 7.254 4.532 13.755 0.2909 0.3203 -0.0626 22873TIP3 H133724 7.235 4.439 13.742 0.0557 0.4106 -0.3752 22873TIP3 H233725 7.339 4.533 13.799 -0.8212 -0.1322 2.2292 22874TIP3 OH233726 7.778 2.733 3.491 0.1201 0.2783 0.6545 22874TIP3 H133727 7.716 2.736 3.418 -0.1072 0.8694 0.8689 22874TIP3 H233728 7.792 2.640 3.507 1.8625 0.0378 -1.5975 22875TIP3 OH233729 3.980 11.867 5.069 0.3670 -0.0510 0.2249 22875TIP3 H133730 3.904 11.835 5.021 1.0954 0.3684 -1.2890 22875TIP3 H233731 4.015 11.790 5.113 -0.4677 -0.4051 0.2958 22876TIP3 OH233732 5.421 9.350 4.285 0.4367 -0.0601 -0.4086 22876TIP3 H133733 5.491 9.372 4.345 0.1891 -0.7419 0.1498 22876TIP3 H233734 5.366 9.428 4.283 0.7277 0.1547 -0.1507 22877TIP3 OH233735 5.956 3.459 0.714 0.3021 0.5960 0.0352 22877TIP3 H133736 6.028 3.517 0.690 1.1414 -0.4177 0.0448 22877TIP3 H233737 5.997 3.390 0.767 -0.4134 -0.8032 -1.1642 22878TIP3 OH233738 6.864 10.286 9.652 -0.4656 0.4339 0.0605 22878TIP3 H133739 6.789 10.324 9.698 0.0560 1.7735 -0.1432 22878TIP3 H233740 6.894 10.216 9.710 -0.0889 1.8072 1.6079 22879TIP3 OH233741 6.595 9.239 12.132 -0.1317 0.1237 -0.1998 22879TIP3 H133742 6.638 9.292 12.199 -0.9138 -1.2316 1.4393 22879TIP3 H233743 6.628 9.150 12.145 -1.3353 -0.4284 -0.6828 22880TIP3 OH233744 4.008 11.441 13.579 0.1645 0.0338 0.3542 22880TIP3 H133745 4.077 11.427 13.515 -0.2917 -0.9887 0.0658 22880TIP3 H233746 3.960 11.517 13.546 -0.6080 -1.0064 -1.0319 22881TIP3 OH233747 2.574 8.972 0.395 0.0611 -0.3198 0.1182 22881TIP3 H133748 2.537 8.886 0.377 1.4999 -0.6147 -1.6543 22881TIP3 H233749 2.517 9.032 0.346 0.4596 -0.5234 -0.6084 22882TIP3 OH233750 0.749 6.916 9.952 0.1727 0.1323 -0.1165 22882TIP3 H133751 0.693 6.853 9.997 0.9948 -0.6827 -0.2114 22882TIP3 H233752 0.699 6.942 9.875 -0.5381 0.2744 0.3852 22883TIP3 OH233753 0.310 6.415 1.863 0.4133 -0.3535 0.3301 22883TIP3 H133754 0.287 6.463 1.784 -0.0878 1.3005 1.4208 22883TIP3 H233755 0.368 6.345 1.833 -0.2492 -0.1501 -1.5493 22884TIP3 OH233756 1.606 6.341 13.440 -0.5375 -0.6466 0.6191 22884TIP3 H133757 1.521 6.310 13.408 -0.5966 -0.4457 0.5802 22884TIP3 H233758 1.648 6.378 13.362 -0.2511 -1.1082 0.5543 22885TIP3 OH233759 7.080 2.215 8.903 -0.0015 -0.1305 0.0822 22885TIP3 H133760 7.112 2.146 8.961 1.0604 0.7404 0.5664 22885TIP3 H233761 7.148 2.223 8.836 -0.9844 -0.7901 -1.0204 22886TIP3 OH233762 6.186 1.120 3.606 -0.5977 0.3447 0.1408 22886TIP3 H133763 6.230 1.099 3.688 -0.9247 1.4739 0.6310 22886TIP3 H233764 6.111 1.174 3.632 -1.3119 -0.1384 -0.8157 22887TIP3 OH233765 11.875 2.890 0.468 -0.3622 0.2196 0.0846 22887TIP3 H133766 11.825 2.970 0.453 -0.7670 0.0935 0.7173 22887TIP3 H233767 11.954 2.918 0.514 -0.5639 0.2399 0.4170 22888TIP3 OH233768 10.851 9.408 13.596 0.0942 -0.2594 0.1483 22888TIP3 H133769 10.761 9.375 13.591 0.3679 -0.9063 -0.7440 22888TIP3 H233770 10.891 9.381 13.514 0.7146 1.2475 -0.0671 22889TIP3 OH233771 11.183 3.498 2.965 -0.0240 -0.2647 0.4010 22889TIP3 H133772 11.111 3.435 2.959 -0.7750 0.6933 -2.3101 22889TIP3 H233773 11.141 3.584 2.965 1.0514 0.3140 2.2738 22890TIP3 OH233774 8.752 9.629 8.875 -0.3220 -0.2796 1.1955 22890TIP3 H133775 8.692 9.702 8.892 -1.7083 -0.7940 -1.0558 22890TIP3 H233776 8.839 9.666 8.886 -0.9712 1.8579 -0.2284 22891TIP3 OH233777 5.794 1.966 3.184 -0.0691 -0.3862 -0.0228 22891TIP3 H133778 5.765 1.973 3.093 -1.2689 -1.3201 0.2544 22891TIP3 H233779 5.816 2.055 3.209 -0.6719 0.0355 -0.9324 22892TIP3 OH233780 4.289 8.982 11.761 0.1063 0.0413 0.2017 22892TIP3 H133781 4.328 9.067 11.779 -2.7468 1.1608 1.6797 22892TIP3 H233782 4.280 8.978 11.666 0.2018 1.4326 0.1236 22893TIP3 OH233783 1.242 11.954 11.543 0.4956 0.4862 0.2601 22893TIP3 H133784 1.291 11.996 11.472 -0.7088 -0.2557 -1.0638 22893TIP3 H233785 1.150 11.971 11.522 0.1056 0.9522 2.1153 22894TIP3 OH233786 10.801 9.054 9.213 0.3032 -0.0197 0.6785 22894TIP3 H133787 10.829 9.143 9.231 0.6486 1.1412 -4.2547 22894TIP3 H233788 10.881 9.002 9.213 0.6297 0.4751 -0.0483 22895TIP3 OH233789 5.041 5.025 9.882 0.9330 0.1534 0.3711 22895TIP3 H133790 5.124 5.019 9.835 0.7094 0.1223 -0.0171 22895TIP3 H233791 5.039 4.946 9.936 -0.8093 -2.2255 -2.8305 22896TIP3 OH233792 6.982 10.493 11.027 0.1596 0.0658 -0.6064 22896TIP3 H133793 7.023 10.516 11.111 -1.6263 2.5257 -0.2920 22896TIP3 H233794 7.054 10.492 10.965 1.2317 0.4490 0.5778 22897TIP3 OH233795 3.127 4.732 13.232 -0.1332 -0.1845 -0.3975 22897TIP3 H133796 3.082 4.794 13.291 1.5493 0.4550 0.2843 22897TIP3 H233797 3.088 4.748 13.146 -0.2382 1.3333 -0.0966 22898TIP3 OH233798 10.491 6.788 13.902 -0.5666 -0.0481 -0.1187 22898TIP3 H133799 10.540 6.713 13.869 2.9219 1.9712 -0.0511 22898TIP3 H233800 10.515 6.794 13.994 -5.1633 -1.8524 1.4992 22899TIP3 OH233801 8.102 6.982 12.216 -0.3684 -0.3211 -0.0681 22899TIP3 H133802 8.086 6.889 12.231 3.2313 -1.1720 -0.5394 22899TIP3 H233803 8.128 6.987 12.124 -0.9836 1.2617 -0.1832 22900TIP3 OH233804 6.741 7.243 12.999 0.7698 -0.1396 -0.4888 22900TIP3 H133805 6.665 7.230 13.055 0.4895 -1.6705 -1.1827 22900TIP3 H233806 6.705 7.260 12.912 1.2033 2.0324 -0.3105 22901TIP3 OH233807 0.266 9.477 13.079 0.6287 0.0228 0.4067 22901TIP3 H133808 0.286 9.405 13.138 -0.2718 -0.2474 0.4011 22901TIP3 H233809 0.171 9.489 13.087 0.8819 1.8245 1.0995 22902TIP3 OH233810 5.121 4.894 4.122 0.3229 -0.0593 0.4414 22902TIP3 H133811 5.094 4.926 4.208 -4.4443 -0.3672 -0.6740 22902TIP3 H233812 5.117 4.971 4.066 -0.0212 -0.5059 -0.1522 22903TIP3 OH233813 5.342 2.253 9.897 0.3846 0.0218 -0.0168 22903TIP3 H133814 5.320 2.196 9.971 0.7305 -1.5737 -1.0819 22903TIP3 H233815 5.436 2.267 9.905 0.1021 1.5658 0.9657 22904TIP3 OH233816 11.020 3.186 1.806 0.4533 0.0228 0.0447 22904TIP3 H133817 11.021 3.265 1.860 -1.1435 1.1051 -1.4046 22904TIP3 H233818 10.946 3.199 1.746 1.5283 -1.5534 -1.7345 22905TIP3 OH233819 2.055 4.977 13.529 -0.6643 -0.1330 -0.2188 22905TIP3 H133820 2.041 4.900 13.584 -2.2144 0.7543 0.6860 22905TIP3 H233821 1.967 5.011 13.513 -0.1506 0.3969 -2.1720 22906TIP3 OH233822 7.609 7.192 10.396 0.1485 -0.3871 0.2018 22906TIP3 H133823 7.514 7.196 10.388 0.0022 -2.0820 0.5690 22906TIP3 H233824 7.641 7.213 10.309 -0.6005 -0.4111 -0.0895 22907TIP3 OH233825 0.815 6.730 10.439 0.0396 -1.1892 -0.1590 22907TIP3 H133826 0.785 6.644 10.409 -2.4940 0.4080 -2.7829 22907TIP3 H233827 0.744 6.789 10.415 2.1927 1.8329 0.4045 22908TIP3 OH233828 5.147 2.918 10.982 -0.6967 -0.5051 -0.5011 22908TIP3 H133829 5.240 2.908 11.000 -0.5344 -0.0186 -1.0484 22908TIP3 H233830 5.117 2.982 11.046 -0.6669 -0.7045 -0.2878 22909TIP3 OH233831 4.330 10.634 8.789 0.3231 -0.2673 0.0161 22909TIP3 H133832 4.328 10.558 8.732 -2.7703 -1.5004 1.5456 22909TIP3 H233833 4.242 10.672 8.783 1.0631 1.8161 1.0771 22910TIP3 OH233834 0.163 1.249 2.841 -0.3007 0.3474 -0.3464 22910TIP3 H133835 0.125 1.169 2.805 -0.2020 1.7168 -3.8182 22910TIP3 H233836 0.146 1.242 2.935 -0.9096 -3.3784 -0.5504 22911TIP3 OH233837 5.771 1.039 1.282 0.3133 -0.2461 -0.2548 22911TIP3 H133838 5.731 0.952 1.285 -1.2059 0.3933 -0.8798 22911TIP3 H233839 5.836 1.038 1.352 -1.3141 -1.0957 1.3116 22912TIP3 OH233840 5.230 4.597 4.386 -0.5400 0.1797 -0.2172 22912TIP3 H133841 5.307 4.578 4.439 0.3245 -0.0642 -1.5191 22912TIP3 H233842 5.161 4.616 4.449 -0.1465 -2.3069 1.0645 22913TIP3 OH233843 4.918 7.830 3.258 -0.0059 0.1800 0.0662 22913TIP3 H133844 4.978 7.845 3.331 -0.2923 1.1694 0.1109 22913TIP3 H233845 4.852 7.898 3.266 -0.0730 0.2803 -1.0803 22914TIP3 OH233846 3.375 8.347 0.302 -0.2882 0.5449 0.0500 22914TIP3 H133847 3.432 8.383 0.370 -1.3627 1.2485 0.6199 22914TIP3 H233848 3.287 8.377 0.327 -1.0443 -1.2549 -0.2658 22915TIP3 OH233849 6.768 11.926 3.556 0.8173 -0.3693 0.4283 22915TIP3 H133850 6.852 11.881 3.550 1.4239 0.1432 3.3349 22915TIP3 H233851 6.704 11.860 3.532 1.9469 -1.3629 0.0134 22916TIP3 OH233852 5.265 11.737 10.894 -0.0405 0.0745 -0.7258 22916TIP3 H133853 5.278 11.665 10.955 -2.5645 -0.2217 -0.4317 22916TIP3 H233854 5.268 11.697 10.808 -1.9975 -0.5440 -0.5449 22917TIP3 OH233855 5.526 2.538 4.031 -0.0865 -0.2656 0.7406 22917TIP3 H133856 5.515 2.476 3.958 1.3759 2.7116 -2.2919 22917TIP3 H233857 5.445 2.589 4.030 0.5436 0.7455 0.1388 22918TIP3 OH233858 11.969 11.872 9.195 0.2273 0.1489 0.0877 22918TIP3 H133859 11.948 11.891 9.286 0.8886 -0.6403 0.4125 22918TIP3 H233860 11.972 11.776 9.190 1.7480 0.1996 -0.3964 22919TIP3 OH233861 2.607 2.678 13.300 0.0925 0.5417 -0.5158 22919TIP3 H133862 2.524 2.725 13.294 0.4668 1.1635 -0.9925 22919TIP3 H233863 2.641 2.679 13.211 0.6573 0.3678 -0.3044 22920TIP3 OH233864 3.000 5.940 1.303 -0.2855 0.3933 0.2334 22920TIP3 H133865 2.965 5.894 1.378 0.1927 1.5280 1.1913 22920TIP3 H233866 2.925 5.988 1.266 -0.3962 0.3176 0.3618 22921TIP3 OH233867 3.787 5.041 13.288 0.3945 0.0557 -0.1056 22921TIP3 H133868 3.706 5.036 13.338 0.7277 1.8276 0.6593 22921TIP3 H233869 3.789 4.959 13.238 -0.9621 -0.8209 1.2024 22922TIP3 OH233870 0.854 11.414 4.497 -0.4372 -0.4916 0.5728 22922TIP3 H133871 0.762 11.404 4.474 0.1217 -1.8669 -1.2583 22922TIP3 H233872 0.878 11.501 4.466 -0.8090 -0.6366 -0.1376 22923TIP3 OH233873 10.665 1.241 9.519 -0.4014 -0.3282 -0.2466 22923TIP3 H133874 10.671 1.279 9.607 -1.0315 1.5414 -0.9786 22923TIP3 H233875 10.607 1.300 9.471 -0.6703 -1.7333 -1.7226 22924TIP3 OH233876 10.142 11.973 12.529 0.0135 -0.2499 0.5651 22924TIP3 H133877 10.231 11.984 12.496 0.0370 -0.9282 0.3719 22924TIP3 H233878 10.128 12.048 12.587 0.6819 -0.0938 0.5368 22925TIP3 OH233879 1.221 7.448 2.114 -0.0271 0.5050 0.2406 22925TIP3 H133880 1.257 7.453 2.025 1.3393 3.8936 0.8331 22925TIP3 H233881 1.147 7.387 2.107 0.9078 -0.4272 -2.8725 22926TIP3 OH233882 6.645 10.962 6.127 -0.3070 -0.1748 -0.1514 22926TIP3 H133883 6.583 10.937 6.059 0.1654 -0.4640 -0.4834 22926TIP3 H233884 6.670 11.052 6.106 -0.9022 0.0807 0.2062 22927TIP3 OH233885 0.136 5.433 4.200 -0.6142 0.3336 0.2769 22927TIP3 H133886 0.123 5.341 4.178 1.5545 -0.3813 1.6390 22927TIP3 H233887 0.211 5.461 4.147 -0.2669 0.8332 0.9984 22928TIP3 OH233888 2.907 1.199 3.899 0.3187 0.0728 0.2206 22928TIP3 H133889 2.833 1.143 3.877 0.2815 0.3710 -0.4515 22928TIP3 H233890 2.973 1.140 3.935 -0.3604 -0.1487 1.1303 22929TIP3 OH233891 11.513 0.478 11.866 -0.0202 -0.5904 -0.1444 22929TIP3 H133892 11.422 0.506 11.857 -0.0385 -1.1015 -1.9386 22929TIP3 H233893 11.553 0.498 11.782 0.9955 -2.2145 -0.1053 22930TIP3 OH233894 10.008 8.603 3.204 1.1259 0.3371 0.5079 22930TIP3 H133895 9.927 8.616 3.253 0.7285 0.9043 -0.2808 22930TIP3 H233896 10.041 8.518 3.233 -0.5318 -0.6005 -0.2812 22931TIP3 OH233897 4.416 1.677 1.313 -0.0217 0.4927 0.1139 22931TIP3 H133898 4.405 1.625 1.393 5.4721 -1.9667 -0.2836 22931TIP3 H233899 4.437 1.765 1.345 -4.6866 1.6073 0.8895 22932TIP3 OH233900 5.387 6.326 4.503 0.1349 0.3378 -0.2293 22932TIP3 H133901 5.410 6.413 4.471 0.8623 1.0353 1.9717 22932TIP3 H233902 5.425 6.266 4.440 -0.4747 1.5919 -1.8585 22933TIP3 OH233903 11.092 5.385 9.608 0.3051 0.0513 0.2636 22933TIP3 H133904 11.019 5.447 9.606 -1.4536 -1.8928 -1.5192 22933TIP3 H233905 11.169 5.438 9.628 -0.7554 3.1534 -2.9273 22934TIP3 OH233906 11.348 7.437 12.666 0.1409 -0.2275 -0.0091 22934TIP3 H133907 11.281 7.375 12.638 0.4218 -0.2361 -0.6747 22934TIP3 H233908 11.305 7.522 12.667 -0.7203 -0.6074 2.5080 22935TIP3 OH233909 10.339 3.151 4.551 0.1248 0.1534 0.4460 22935TIP3 H133910 10.288 3.148 4.470 0.2618 0.5523 0.3450 22935TIP3 H233911 10.311 3.073 4.600 -2.2182 1.4710 1.3656 22936TIP3 OH233912 8.470 7.883 9.673 0.9229 -0.1066 -0.1022 22936TIP3 H133913 8.482 7.943 9.599 1.9165 0.8330 0.7724 22936TIP3 H233914 8.424 7.808 9.636 -2.1941 1.9877 -0.8591 22937TIP3 OH233915 4.413 9.118 10.136 0.4772 0.9327 -0.5701 22937TIP3 H133916 4.362 9.186 10.092 -0.5242 -0.7111 -2.0723 22937TIP3 H233917 4.451 9.066 10.065 0.7722 -0.3955 0.5064 22938TIP3 OH233918 8.473 8.551 13.726 0.0985 0.6598 0.5567 22938TIP3 H133919 8.496 8.625 13.670 3.1269 0.1864 1.0342 22938TIP3 H233920 8.512 8.475 13.683 -1.4981 -0.4526 0.9669 22939TIP3 OH233921 1.342 3.467 13.196 0.5352 -0.2164 -0.1367 22939TIP3 H133922 1.320 3.552 13.157 1.4591 -0.4255 -1.1567 22939TIP3 H233923 1.318 3.476 13.288 1.1752 1.3627 -0.0954 22940TIP3 OH233924 6.513 7.051 4.104 -0.4422 -0.2641 -0.3886 22940TIP3 H133925 6.443 7.038 4.168 0.2360 -0.7157 0.2724 22940TIP3 H233926 6.565 6.971 4.108 0.0745 0.0316 -0.9252 22941TIP3 OH233927 1.309 2.718 12.905 0.0807 0.4521 -0.0901 22941TIP3 H133928 1.394 2.719 12.950 -0.4118 -0.7452 0.9298 22941TIP3 H233929 1.329 2.697 12.814 0.8603 -0.0986 0.1991 22942TIP3 OH233930 9.526 3.647 9.609 0.3624 0.7549 0.0232 22942TIP3 H133931 9.537 3.618 9.518 0.0916 0.0451 0.2103 22942TIP3 H233932 9.448 3.600 9.640 1.5161 -0.4770 1.2085 22943TIP3 OH233933 1.732 0.160 4.103 -0.0690 0.1430 -0.1290 22943TIP3 H133934 1.736 0.090 4.038 0.6043 0.8487 -0.8685 22943TIP3 H233935 1.655 0.138 4.156 -0.3498 -0.7112 -0.8528 22944TIP3 OH233936 3.916 10.312 4.417 0.3765 -0.2534 0.1330 22944TIP3 H133937 4.011 10.295 4.416 0.2556 -0.9897 -0.2100 22944TIP3 H233938 3.885 10.276 4.333 -0.6211 -2.6911 1.4367 22945TIP3 OH233939 12.162 3.267 13.413 -0.2344 0.4655 -0.3923 22945TIP3 H133940 12.124 3.353 13.428 -0.4411 0.2713 0.2456 22945TIP3 H233941 12.213 3.276 13.332 -0.2532 1.1777 -0.3251 22946TIP3 OH233942 0.031 11.097 2.305 0.3682 -0.3070 -0.0105 22946TIP3 H133943 0.095 11.083 2.374 -0.3449 -1.1664 0.5036 22946TIP3 H233944 0.039 11.019 2.250 -1.1578 -1.1071 0.8305 22947TIP3 OH233945 7.563 11.743 1.460 -0.1325 -0.4261 0.6966 22947TIP3 H133946 7.589 11.806 1.527 0.7372 0.5437 -0.5063 22947TIP3 H233947 7.534 11.797 1.386 -1.7763 -1.4704 0.5268 22948TIP3 OH233948 3.949 9.197 11.980 -0.1663 -0.0105 0.0286 22948TIP3 H133949 3.873 9.231 12.029 -0.3068 0.6387 -0.6169 22948TIP3 H233950 3.944 9.242 11.896 0.1432 -1.0271 -0.5407 22949TIP3 OH233951 3.663 2.076 4.161 -0.1892 -0.1680 0.2962 22949TIP3 H133952 3.647 2.142 4.093 -0.4161 -0.8939 -0.3705 22949TIP3 H233953 3.647 1.993 4.117 -1.5923 -0.6158 1.5681 22950TIP3 OH233954 11.083 4.641 4.332 0.3220 -0.0160 -0.1560 22950TIP3 H133955 11.121 4.572 4.278 -0.4750 -1.8163 1.4725 22950TIP3 H233956 11.146 4.653 4.403 0.0162 0.2778 0.0697 22951TIP3 OH233957 1.569 4.840 2.699 0.5073 0.6398 -0.1292 22951TIP3 H133958 1.579 4.883 2.614 -0.8830 -0.2351 -0.7834 22951TIP3 H233959 1.516 4.901 2.751 0.0786 0.5255 -0.4245 22952TIP3 OH233960 9.364 1.600 12.764 0.1951 0.3512 -0.5301 22952TIP3 H133961 9.447 1.577 12.723 0.2175 -0.6403 0.0349 22952TIP3 H233962 9.298 1.553 12.713 0.2334 -0.9852 0.5963 22953TIP3 OH233963 0.208 0.060 3.561 -0.0863 -0.2492 -0.0079 22953TIP3 H133964 0.129 0.113 3.551 0.2053 0.1097 -0.4324 22953TIP3 H233965 0.175 12.233 3.580 -0.5585 0.1648 1.1332 22954TIP3 OH233966 6.984 6.061 5.198 -0.4580 0.2347 -0.7133 22954TIP3 H133967 6.977 6.054 5.293 -1.5645 1.9458 -0.6235 22954TIP3 H233968 7.078 6.052 5.180 -0.4266 -2.1772 0.2840 22955TIP3 OH233969 10.795 8.475 4.012 0.8102 -0.3239 -0.0019 22955TIP3 H133970 10.766 8.444 3.926 -1.1448 -1.4870 1.0211 22955TIP3 H233971 10.840 8.400 4.051 -0.0880 -0.4853 0.7580 22956TIP3 OH233972 11.877 8.550 11.753 0.1941 -0.2287 0.6300 22956TIP3 H133973 11.897 8.627 11.699 -0.3692 0.4216 1.3143 22956TIP3 H233974 11.936 8.557 11.828 3.2903 -2.8477 -1.3236 22957TIP3 OH233975 7.019 2.608 4.612 1.1197 0.4040 -0.2886 22957TIP3 H133976 6.987 2.655 4.535 0.7102 1.6445 0.6125 22957TIP3 H233977 7.089 2.663 4.647 1.1865 -0.0542 0.3308 22958TIP3 OH233978 8.238 8.064 3.961 -0.1066 0.0709 -0.2202 22958TIP3 H133979 8.324 8.097 3.935 0.0715 0.9467 1.3456 22958TIP3 H233980 8.257 7.987 4.015 -0.3909 -0.5846 -1.0224 22959TIP3 OH233981 9.760 8.784 0.893 0.5150 0.3374 0.2062 22959TIP3 H133982 9.722 8.698 0.877 -1.3293 0.7647 1.9361 22959TIP3 H233983 9.742 8.833 0.812 0.4066 -0.4759 -0.2787 22960TIP3 OH233984 9.636 8.254 0.749 -0.1709 0.3358 0.5554 22960TIP3 H133985 9.579 8.330 0.734 -0.3926 0.1221 0.3071 22960TIP3 H233986 9.582 8.194 0.800 -0.7347 -0.5480 -1.0334 22961TIP3 OH233987 2.904 10.857 10.911 0.2941 0.9259 0.2482 22961TIP3 H133988 2.809 10.858 10.925 0.0819 -3.0913 0.0905 22961TIP3 H233989 2.938 10.919 10.976 -2.3662 2.1485 0.6046 22962TIP3 OH233990 5.407 7.668 13.237 0.8797 -0.2701 0.1175 22962TIP3 H133991 5.361 7.751 13.249 -0.3376 -0.7828 -0.7373 22962TIP3 H233992 5.422 7.662 13.143 2.2638 -0.3704 0.3203 22963TIP3 OH233993 6.940 10.066 2.002 0.0109 -0.7434 -0.9274 22963TIP3 H133994 6.969 9.980 2.033 -0.3472 -0.2689 0.8579 22963TIP3 H233995 6.845 10.059 1.998 -0.1819 0.0512 0.9929 22964TIP3 OH233996 3.273 5.673 5.711 -0.0577 0.7006 0.2107 22964TIP3 H133997 3.308 5.584 5.708 1.6915 1.2943 1.4240 22964TIP3 H233998 3.261 5.697 5.619 2.9901 0.4927 -0.3372 22965TIP3 OH233999 1.832 10.621 9.902 0.1024 0.0867 -0.1548 22965TIP3 H134000 1.761 10.641 9.962 0.6786 -0.3940 0.7156 22965TIP3 H234001 1.861 10.706 9.869 -0.4997 0.3214 -0.0854 22966TIP3 OH234002 0.230 1.211 1.651 0.5473 0.6185 0.5152 22966TIP3 H134003 0.213 1.117 1.650 0.0934 0.7013 -0.5809 22966TIP3 H234004 0.180 1.244 1.726 1.6096 -0.1497 1.6077 22967TIP3 OH234005 2.008 10.727 11.896 0.7522 0.3021 -0.4936 22967TIP3 H134006 2.040 10.789 11.961 -1.0762 -1.1878 2.0041 22967TIP3 H234007 1.916 10.751 11.884 0.7435 -0.2266 -1.6654 22968TIP3 OH234008 2.936 11.293 2.535 -0.1281 0.5166 -0.8118 22968TIP3 H134009 2.972 11.212 2.498 0.3107 1.1352 -1.7991 22968TIP3 H234010 2.981 11.303 2.619 2.2700 1.3586 -2.0741 22969TIP3 OH234011 7.892 8.490 1.177 -0.2342 -0.3021 0.3046 22969TIP3 H134012 7.946 8.477 1.255 0.5095 1.4839 0.1502 22969TIP3 H234013 7.825 8.553 1.205 1.1110 1.7742 -0.8844 22970TIP3 OH234014 8.235 1.261 12.279 -0.0775 0.4309 0.0081 22970TIP3 H134015 8.315 1.258 12.331 0.8285 0.1573 -1.3610 22970TIP3 H234016 8.259 1.308 12.199 -1.7709 1.9882 0.3306 22971TIP3 OH234017 3.250 5.725 11.872 0.1744 -0.7446 -0.7328 22971TIP3 H134018 3.311 5.779 11.821 0.3430 0.8035 0.9872 22971TIP3 H234019 3.278 5.635 11.854 -0.5797 -0.4089 -4.2695 22972TIP3 OH234020 5.186 2.632 0.801 -0.2838 -0.2911 0.2471 22972TIP3 H134021 5.176 2.587 0.885 -0.5979 0.4444 0.6221 22972TIP3 H234022 5.166 2.566 0.735 1.4922 -1.3281 0.6705 22973TIP3 OH234023 2.734 5.874 11.310 -0.1535 -0.5822 0.0131 22973TIP3 H134024 2.714 5.794 11.358 -1.7992 0.3390 0.9435 22973TIP3 H234025 2.724 5.944 11.374 0.6007 0.4384 -0.9420 22974TIP3 OH234026 2.158 10.304 1.637 -0.2108 0.4067 0.4533 22974TIP3 H134027 2.080 10.294 1.691 0.4744 2.0819 1.8174 22974TIP3 H234028 2.223 10.344 1.695 0.8508 1.4331 -1.3499 22975TIP3 OH234029 0.597 4.264 12.255 -0.0784 0.3801 -0.1557 22975TIP3 H134030 0.643 4.207 12.194 0.3196 -0.4117 0.8614 22975TIP3 H234031 0.506 4.262 12.225 -0.0779 -0.8175 -0.1417 22976TIP3 OH234032 3.250 6.799 0.261 0.1254 0.0783 -0.5688 22976TIP3 H134033 3.295 6.715 0.248 0.0249 -0.0776 0.0662 22976TIP3 H234034 3.243 6.808 0.356 -1.8598 -0.2615 -0.6393 22977TIP3 OH234035 7.569 8.044 10.231 -0.2429 -0.0898 -0.5552 22977TIP3 H134036 7.657 8.006 10.229 -0.5535 -0.8683 -0.1329 22977TIP3 H234037 7.573 8.119 10.172 0.4123 -0.7563 -1.3851 22978TIP3 OH234038 4.501 4.036 12.474 0.4904 0.0584 -0.3712 22978TIP3 H134039 4.499 4.123 12.515 1.6353 -0.6174 1.1981 22978TIP3 H234040 4.590 4.027 12.441 0.6090 -0.8140 0.1592 22979TIP3 OH234041 0.077 7.757 10.975 0.0584 0.1166 0.0516 22979TIP3 H134042 0.049 7.823 11.039 1.3801 0.7002 0.0535 22979TIP3 H234043 0.123 7.692 11.028 -2.3147 -1.5562 0.2525 22980TIP3 OH234044 3.170 8.828 3.147 -0.3791 0.2126 -0.7966 22980TIP3 H134045 3.100 8.793 3.203 -1.0499 2.6318 -0.0109 22980TIP3 H234046 3.128 8.894 3.093 1.3682 2.4925 0.4074 22981TIP3 OH234047 5.103 0.670 4.088 0.2991 0.3979 0.9307 22981TIP3 H134048 5.138 0.732 4.024 0.0238 0.3003 0.6829 22981TIP3 H234049 5.134 0.585 4.058 -0.0706 0.3216 0.7643 22982TIP3 OH234050 3.113 12.088 3.907 0.0320 0.3585 0.3857 22982TIP3 H134051 3.129 12.013 3.965 1.4498 1.1148 1.0194 22982TIP3 H234052 3.092 12.160 3.967 -1.5391 0.4521 -0.2271 22983TIP3 OH234053 0.943 9.543 4.136 0.1303 0.0066 0.2733 22983TIP3 H134054 0.907 9.456 4.123 1.6930 -0.6792 0.2342 22983TIP3 H234055 0.869 9.602 4.127 -1.0714 -1.3525 0.8670 22984TIP3 OH234056 2.157 10.341 11.590 -0.2737 -0.1287 0.1700 22984TIP3 H134057 2.221 10.410 11.608 -0.5812 0.0435 0.6206 22984TIP3 H234058 2.175 10.274 11.656 -1.9258 0.8547 1.7075 22985TIP3 OH234059 6.806 8.804 10.807 -0.2203 -0.2908 0.7268 22985TIP3 H134060 6.775 8.893 10.795 0.4298 -0.1444 0.0687 22985TIP3 H234061 6.821 8.771 10.718 0.0293 -0.8789 0.9780 22986TIP3 OH234062 10.597 8.690 13.855 0.2197 -0.2742 0.2195 22986TIP3 H134063 10.662 8.743 13.901 -0.6983 -0.9422 2.3776 22986TIP3 H234064 10.563 8.748 13.787 1.6535 0.7292 0.3079 22987TIP3 OH234065 0.670 6.982 11.017 0.0824 -0.2169 0.4313 22987TIP3 H134066 0.722 7.058 10.991 0.4108 -0.6796 -0.2842 22987TIP3 H234067 0.695 6.967 11.108 -1.2583 1.5611 1.1663 22988TIP3 OH234068 1.092 1.339 4.518 0.3815 0.0684 -0.2648 22988TIP3 H134069 1.164 1.287 4.554 1.2336 1.6175 0.3692 22988TIP3 H234070 1.013 1.291 4.543 1.1292 -0.8350 0.4315 22989TIP3 OH234071 3.835 10.890 9.802 0.3254 -0.1822 -0.1610 22989TIP3 H134072 3.792 10.805 9.805 -0.4559 0.1388 -1.4121 22989TIP3 H234073 3.829 10.917 9.711 1.4350 0.7820 0.0269 22990TIP3 OH234074 2.401 2.574 4.788 0.6736 0.6173 -0.2079 22990TIP3 H134075 2.347 2.504 4.753 -1.1956 1.6449 0.4594 22990TIP3 H234076 2.389 2.647 4.728 2.0821 0.6087 -0.5446 22991TIP3 OH234077 3.109 6.581 14.007 0.1845 -0.6778 0.0855 22991TIP3 H134078 3.126 6.595 13.914 -0.8458 0.7282 0.0707 22991TIP3 H234079 3.061 6.498 14.011 -1.6117 0.2654 -0.8889 22992TIP3 OH234080 10.148 11.500 4.070 -0.8032 0.2309 0.1957 22992TIP3 H134081 10.190 11.569 4.018 -0.2165 0.8025 1.3769 22992TIP3 H234082 10.076 11.545 4.114 0.0468 0.3084 1.5716 22993TIP3 OH234083 11.573 12.015 13.160 0.3878 0.3705 -0.2369 22993TIP3 H134084 11.582 11.990 13.067 1.6680 0.2879 -0.1134 22993TIP3 H234085 11.654 12.062 13.180 1.1262 -1.4333 1.3858 22994TIP3 OH234086 7.670 3.517 13.837 -0.1669 0.0252 -0.0292 22994TIP3 H134087 7.696 3.488 13.924 2.1407 1.7196 -0.0746 22994TIP3 H234088 7.655 3.435 13.788 -1.8572 -0.9450 1.9914 22995TIP3 OH234089 5.073 4.090 12.436 -0.1973 -0.5491 -0.0206 22995TIP3 H134090 5.121 4.171 12.452 -0.9670 -0.3221 1.2345 22995TIP3 H234091 5.105 4.029 12.503 -1.7729 -0.3307 0.9605 22996TIP3 OH234092 7.082 10.752 1.179 -0.8573 0.0405 -0.5219 22996TIP3 H134093 7.084 10.674 1.235 0.0925 0.7190 0.4230 22996TIP3 H234094 7.086 10.718 1.090 -1.0252 -1.0115 -0.1406 22997TIP3 OH234095 0.670 0.781 0.853 0.6543 0.0026 -0.0403 22997TIP3 H134096 0.664 0.770 0.948 -1.4007 -2.9300 -0.3806 22997TIP3 H234097 0.747 0.731 0.827 -0.3482 -1.5883 -0.1069 22998TIP3 OH234098 7.867 9.146 12.011 0.3451 -0.7810 -0.0764 22998TIP3 H134099 7.853 9.162 11.918 0.0322 0.5374 0.1819 22998TIP3 H234100 7.850 9.230 12.053 1.7254 -1.0395 1.0562 22999TIP3 OH234101 3.383 4.697 3.921 0.7090 0.4063 -0.3377 22999TIP3 H134102 3.402 4.613 3.963 -0.4771 -0.0660 -0.7120 22999TIP3 H234103 3.440 4.699 3.845 0.0350 -0.5237 -0.8810 23000TIP3 OH234104 8.570 2.488 12.903 0.1051 -0.1184 0.4129 23000TIP3 H134105 8.658 2.456 12.924 0.4630 -1.4747 -2.6208 23000TIP3 H234106 8.583 2.545 12.828 -1.6268 -0.5061 -0.2171 23001TIP3 OH234107 6.974 12.243 1.521 0.0177 -0.2987 1.0691 23001TIP3 H134108 6.989 0.000 1.428 0.0272 -1.8909 0.7224 23001TIP3 H234109 6.968 12.147 1.525 2.9562 -0.5378 3.1044 23002TIP3 OH234110 3.927 0.648 9.345 0.1862 -0.2348 0.1052 23002TIP3 H134111 4.001 0.673 9.290 0.7083 -0.2657 0.7873 23002TIP3 H234112 3.867 0.723 9.340 0.1609 -0.2991 -0.6117 23003TIP3 OH234113 1.725 11.701 2.964 -0.4404 -0.3830 -1.1275 23003TIP3 H134114 1.817 11.689 2.988 -0.2182 -0.0678 -1.8084 23003TIP3 H234115 1.689 11.612 2.962 -0.4528 -0.4422 0.2653 23004TIP3 OH234116 12.253 11.504 11.872 0.0348 0.8050 -0.5001 23004TIP3 H134117 0.060 11.570 11.869 1.3398 -0.4904 -3.1165 23004TIP3 H234118 0.016 11.447 11.946 1.8801 0.3549 -1.3895 23005TIP3 OH234119 0.398 5.605 11.893 0.1520 0.1501 -0.0484 23005TIP3 H134120 0.464 5.670 11.918 0.2361 0.0952 -0.1258 23005TIP3 H234121 0.331 5.656 11.848 1.4219 -0.1172 -2.4116 23006TIP3 OH234122 11.921 1.015 9.984 -0.0055 0.4419 0.4911 23006TIP3 H134123 12.009 0.979 9.974 -0.4284 -0.8224 1.0541 23006TIP3 H234124 11.933 1.095 10.035 0.7799 0.0257 0.9894 23007TIP3 OH234125 2.191 2.028 13.716 -0.4563 -0.4033 -0.6050 23007TIP3 H134126 2.152 2.078 13.645 1.9550 1.3660 -0.8228 23007TIP3 H234127 2.275 1.997 13.681 0.9453 0.7589 1.4519 23008TIP3 OH234128 9.953 12.116 2.034 -0.8119 0.3596 0.1968 23008TIP3 H134129 9.923 12.180 1.968 0.3349 0.4757 -0.2292 23008TIP3 H234130 9.921 12.151 2.117 -1.4735 0.7038 -0.1908 23009TIP3 OH234131 2.219 12.249 12.924 0.0788 0.5266 0.3773 23009TIP3 H134132 2.293 12.189 12.931 -1.9855 -2.1205 1.4395 23009TIP3 H234133 2.252 0.062 12.874 3.7102 -0.0042 1.7080 23010TIP3 OH234134 1.080 9.531 4.417 0.0865 0.2674 0.1230 23010TIP3 H134135 1.049 9.553 4.330 -2.1075 0.1223 0.8041 23010TIP3 H234136 1.128 9.449 4.405 1.3609 1.1530 -1.1706 23011TIP3 OH234137 9.054 6.651 10.484 -0.1036 -0.3030 -0.0130 23011TIP3 H134138 9.027 6.572 10.531 -0.5332 -0.2555 -0.1785 23011TIP3 H234139 8.972 6.691 10.455 0.1495 -0.2331 -0.6491 23012TIP3 OH234140 1.910 5.150 10.823 -0.2305 -0.1772 -0.0389 23012TIP3 H134141 1.977 5.152 10.756 -0.8574 -0.2169 -0.6766 23012TIP3 H234142 1.853 5.224 10.802 -2.4592 -2.2102 -1.6952 23013TIP3 OH234143 3.556 7.433 13.197 0.4823 0.1556 0.3038 23013TIP3 H134144 3.583 7.477 13.117 -1.0623 0.4809 -0.0733 23013TIP3 H234145 3.575 7.340 13.181 0.1291 0.2104 -0.4799 23014TIP3 OH234146 5.528 4.348 2.460 -0.3007 -0.1252 0.4661 23014TIP3 H134147 5.545 4.422 2.518 -4.2212 -0.5232 2.5099 23014TIP3 H234148 5.550 4.271 2.512 -0.5927 -0.4434 0.1319 23015TIP3 OH234149 2.422 3.481 11.432 0.1699 0.2964 -0.1352 23015TIP3 H134150 2.329 3.475 11.456 0.5165 0.3080 1.3354 23015TIP3 H234151 2.422 3.526 11.348 -1.2913 -2.0130 -1.4938 23016TIP3 OH234152 11.206 8.567 12.225 -0.6440 -0.0588 -0.3938 23016TIP3 H134153 11.155 8.648 12.225 -0.7729 -0.1343 -0.8957 23016TIP3 H234154 11.293 8.593 12.253 -1.2789 -0.1527 1.8318 23017TIP3 OH234155 9.329 10.874 2.641 0.0018 -1.2484 0.0258 23017TIP3 H134156 9.324 10.830 2.726 0.3257 0.8825 1.2222 23017TIP3 H234157 9.322 10.967 2.661 -1.0920 -0.7004 -2.4186 23018TIP3 OH234158 5.167 3.274 10.639 -0.5635 -0.1914 0.2249 23018TIP3 H134159 5.176 3.181 10.620 -1.4148 -0.2529 0.0919 23018TIP3 H234160 5.077 3.284 10.670 -0.6375 0.6621 -0.2352 23019TIP3 OH234161 3.582 9.782 2.385 -0.0316 -0.2259 0.2057 23019TIP3 H134162 3.644 9.828 2.328 1.5353 0.5025 2.3770 23019TIP3 H234163 3.634 9.717 2.430 -1.6155 -2.0717 -0.4559 23020TIP3 OH234164 5.877 2.456 5.092 -0.5316 0.3408 0.2073 23020TIP3 H134165 5.919 2.476 5.175 -0.9025 -0.6087 0.6379 23020TIP3 H234166 5.909 2.523 5.032 -0.8887 1.5275 1.3070 23021TIP3 OH234167 3.078 7.421 12.010 -0.1173 0.1898 0.1043 23021TIP3 H134168 3.117 7.360 12.072 2.2463 1.6311 0.1588 23021TIP3 H234169 3.152 7.454 11.959 -1.6823 0.8844 -1.8425 23022TIP3 OH234170 9.221 9.425 11.735 0.3722 0.4833 0.1405 23022TIP3 H134171 9.129 9.448 11.728 0.4736 1.9225 2.6464 23022TIP3 H234172 9.222 9.349 11.793 0.8154 1.2707 1.1924 23023TIP3 OH234173 1.122 8.538 11.501 0.0184 0.0984 -0.4110 23023TIP3 H134174 1.087 8.595 11.569 0.9944 0.9093 -0.5557 23023TIP3 H234175 1.054 8.473 11.486 -1.0663 1.1379 -0.1305 23024TIP3 OH234176 5.205 3.419 13.355 0.4179 0.3055 -0.5771 23024TIP3 H134177 5.113 3.396 13.359 0.4313 0.1654 -1.0564 23024TIP3 H234178 5.231 3.431 13.447 -0.3148 1.3309 -0.4932 23025TIP3 OH234179 8.819 2.178 13.383 0.0614 0.1487 0.5377 23025TIP3 H134180 8.839 2.145 13.296 -0.5821 0.4043 0.2961 23025TIP3 H234181 8.761 2.112 13.421 -0.9029 0.7880 0.2013 23026TIP3 OH234182 0.330 9.715 4.873 0.3088 0.3873 0.0525 23026TIP3 H134183 0.403 9.709 4.935 0.4045 0.9566 0.0007 23026TIP3 H234184 0.367 9.685 4.790 -0.1758 -1.6465 0.5401 23027TIP3 OH234185 9.946 1.900 0.739 0.0123 -0.8174 -1.0659 23027TIP3 H134186 9.952 1.815 0.783 -0.5637 -0.6310 -0.6083 23027TIP3 H234187 9.859 1.932 0.762 0.9412 0.7918 0.4225 23028TIP3 OH234188 4.999 2.048 11.074 0.0107 -0.2581 -0.2653 23028TIP3 H134189 5.075 2.088 11.118 -0.7128 0.8831 -0.0082 23028TIP3 H234190 4.955 2.122 11.032 -0.9279 -0.9227 -0.4625 23029TIP3 OH234191 5.285 8.168 3.627 -0.5297 0.0066 0.0212 23029TIP3 H134192 5.274 8.253 3.668 1.1576 -1.3168 3.6315 23029TIP3 H234193 5.341 8.185 3.551 -0.4219 2.1361 0.5150 23030TIP3 OH234194 4.975 10.603 11.847 0.2648 0.1088 -0.8200 23030TIP3 H134195 5.049 10.658 11.822 -0.7755 1.4821 -0.9512 23030TIP3 H234196 4.952 10.632 11.936 -0.3261 -0.0709 -0.9069 23031TIP3 OH234197 5.339 0.905 11.315 0.3374 -0.1117 0.2436 23031TIP3 H134198 5.319 0.889 11.407 -0.8065 -3.5582 -0.4778 23031TIP3 H234199 5.258 0.945 11.280 -0.4309 -1.6788 0.1444 23032TIP3 OH234200 0.169 11.881 5.314 0.0343 0.5553 -0.0081 23032TIP3 H134201 0.249 11.885 5.261 0.3440 -0.2810 0.3850 23032TIP3 H234202 0.198 11.858 5.402 -0.5797 0.9364 0.3102 23033TIP3 OH234203 0.610 11.078 0.252 -0.1273 0.7487 0.2832 23033TIP3 H134204 0.591 11.158 0.301 0.5364 0.3174 1.2798 23033TIP3 H234205 0.557 11.011 0.295 1.1779 0.1743 1.0524 23034TIP3 OH234206 10.600 8.894 14.073 0.5670 0.3978 -0.1390 23034TIP3 H134207 10.686 8.861 14.049 0.6844 -0.9244 1.9224 23034TIP3 H234208 10.614 8.943 14.154 -0.4143 1.4144 -0.5547 23035TIP3 OH234209 4.831 8.505 0.839 -0.1169 0.0503 0.2531 23035TIP3 H134210 4.883 8.539 0.912 1.1984 2.7949 -1.7996 23035TIP3 H234211 4.878 8.426 0.811 0.6207 0.2151 0.9887 23036TIP3 OH234212 3.952 9.593 4.499 -0.1043 0.3144 -0.2082 23036TIP3 H134213 3.919 9.611 4.411 -0.2251 -1.6018 -0.5779 23036TIP3 H234214 4.034 9.642 4.505 0.0290 0.2550 -1.4718 23037TIP3 OH234215 3.485 6.541 9.056 -0.2112 -0.5014 -0.0498 23037TIP3 H134216 3.542 6.545 9.133 1.1351 -1.7558 -0.9246 23037TIP3 H234217 3.542 6.509 8.985 -1.5046 0.2110 -1.4798 23038TIP3 OH234218 11.945 6.841 3.802 0.0414 -0.0404 0.9911 23038TIP3 H134219 11.997 6.918 3.779 0.8899 -1.2783 -1.6463 23038TIP3 H234220 12.009 6.777 3.832 0.1073 -1.2865 -1.4807 23039TIP3 OH234221 6.605 6.682 13.196 0.0859 -0.6692 0.1463 23039TIP3 H134222 6.550 6.681 13.274 0.6442 -1.8745 0.5444 23039TIP3 H234223 6.664 6.608 13.206 2.0891 0.7893 -0.0823 23040TIP3 OH234224 1.044 5.722 10.215 0.0856 -0.0739 0.5247 23040TIP3 H134225 0.979 5.652 10.215 2.2517 -2.2225 1.0975 23040TIP3 H234226 1.089 5.714 10.130 -1.2742 2.3886 -0.5493 23041TIP3 OH234227 5.352 6.959 10.209 0.3767 0.2521 -0.5275 23041TIP3 H134228 5.384 7.044 10.177 0.0128 0.5322 -0.1567 23041TIP3 H234229 5.263 6.977 10.240 1.2785 0.3672 2.2209 23042TIP3 OH234230 8.286 3.536 4.531 0.0693 0.0121 0.7049 23042TIP3 H134231 8.345 3.580 4.469 -1.8528 -0.6493 -1.7452 23042TIP3 H234232 8.341 3.472 4.576 1.5893 0.6616 -0.1638 23043TIP3 OH234233 4.756 9.524 1.201 0.0959 -0.1845 -0.5792 23043TIP3 H134234 4.827 9.469 1.167 0.5753 0.1681 -0.1660 23043TIP3 H234235 4.800 9.599 1.239 -0.4859 -0.0879 -0.0751 23044TIP3 OH234236 0.187 0.597 9.881 -0.5429 0.5822 -0.2687 23044TIP3 H134237 0.137 0.619 9.802 -1.2616 -0.7694 -0.2085 23044TIP3 H234238 0.121 0.570 9.944 0.2019 -0.4804 0.0739 23045TIP3 OH234239 7.153 10.510 11.285 0.0152 -0.3099 0.1577 23045TIP3 H134240 7.204 10.546 11.212 0.8979 1.3775 1.5459 23045TIP3 H234241 7.114 10.586 11.328 -0.2586 -1.2288 1.6180 23046TIP3 OH234242 2.205 1.241 11.643 -0.7719 -0.3242 -0.5150 23046TIP3 H134243 2.252 1.177 11.697 0.0346 -0.4845 -1.3729 23046TIP3 H234244 2.256 1.245 11.562 -2.1523 -0.3647 -1.4124 23047TIP3 OH234245 5.206 11.094 10.508 0.1993 0.2555 -0.6386 23047TIP3 H134246 5.116 11.105 10.479 -0.0985 1.6589 0.6914 23047TIP3 H234247 5.253 11.063 10.431 -1.1016 1.0461 -1.7887 23048TIP3 OH234248 1.915 1.670 3.170 0.0935 0.3773 0.5030 23048TIP3 H134249 1.927 1.644 3.261 -0.4307 0.6651 0.6570 23048TIP3 H234250 1.917 1.588 3.121 -1.1489 0.0784 0.9384 23049TIP3 OH234251 12.055 0.252 0.388 0.0912 0.3392 0.1101 23049TIP3 H134252 12.085 0.336 0.353 0.1407 0.5199 0.5868 23049TIP3 H234253 12.125 0.224 0.447 -0.2673 0.3194 0.5258 23050TIP3 OH234254 8.574 10.593 9.751 0.1023 -0.0426 -0.2858 23050TIP3 H134255 8.665 10.591 9.721 -0.1218 -0.5274 -0.9765 23050TIP3 H234256 8.580 10.605 9.846 0.9375 -1.5503 -0.1142 23051TIP3 OH234257 9.206 1.447 3.082 -0.6379 0.1174 -0.4671 23051TIP3 H134258 9.146 1.520 3.065 0.8328 1.0727 -1.9064 23051TIP3 H234259 9.216 1.404 2.996 -0.0239 -0.6159 -0.0446 23052TIP3 OH234260 2.019 1.165 12.606 0.0082 -0.0215 -0.1958 23052TIP3 H134261 1.943 1.117 12.640 -0.5729 1.0797 0.1087 23052TIP3 H234262 2.008 1.162 12.511 -0.5911 0.3783 -0.1474 23053TIP3 OH234263 9.163 10.412 13.824 -0.1066 0.8011 0.7075 23053TIP3 H134264 9.142 10.477 13.892 -0.0987 0.3460 1.1516 23053TIP3 H234265 9.078 10.388 13.788 -0.3088 -0.3535 1.8685 23054TIP3 OH234266 8.487 11.960 9.510 -0.1377 -0.0452 0.2685 23054TIP3 H134267 8.440 11.902 9.451 -0.0157 0.7890 -0.6695 23054TIP3 H234268 8.568 11.981 9.464 -0.0777 0.6840 0.6841 23055TIP3 OH234269 9.605 8.696 3.995 0.1444 0.2012 0.1527 23055TIP3 H134270 9.640 8.687 3.907 0.3142 2.3299 -0.0393 23055TIP3 H234271 9.670 8.654 4.051 0.7551 0.1101 -0.6049 23056TIP3 OH234272 11.146 1.735 2.490 0.1115 0.5160 0.0103 23056TIP3 H134273 11.185 1.676 2.553 2.1074 0.3590 -1.2947 23056TIP3 H234274 11.082 1.682 2.442 0.2374 0.0470 0.3639 23057TIP3 OH234275 9.940 6.591 9.788 -0.4779 0.4618 -0.0706 23057TIP3 H134276 9.886 6.513 9.775 -0.1200 0.2738 -0.4401 23057TIP3 H234277 9.984 6.576 9.871 -1.6978 1.0369 0.7068 23058TIP3 OH234278 6.504 0.115 3.683 0.6685 0.2776 0.3809 23058TIP3 H134279 6.418 0.149 3.659 1.4699 1.0988 -1.4903 23058TIP3 H234280 6.517 0.146 3.773 -1.0797 -0.1224 0.8196 23059TIP3 OH234281 3.331 0.863 12.544 0.3489 0.1619 -0.4488 23059TIP3 H134282 3.265 0.804 12.580 0.4483 1.1767 1.5053 23059TIP3 H234283 3.301 0.881 12.455 -0.8434 -1.0875 -0.3257 23060TIP3 OH234284 8.061 11.451 12.167 0.0233 -0.2669 0.0349 23060TIP3 H134285 8.087 11.537 12.136 0.3920 -0.4577 -0.1850 23060TIP3 H234286 7.973 11.464 12.203 0.3661 0.3488 0.6669 23061TIP3 OH234287 3.680 3.811 1.288 -0.0883 0.1957 0.1833 23061TIP3 H134288 3.638 3.895 1.269 -0.2736 -0.2343 -1.4504 23061TIP3 H234289 3.758 3.811 1.232 1.4225 0.4118 2.1834 23062TIP3 OH234290 4.586 5.150 12.387 0.2051 0.1247 -0.3412 23062TIP3 H134291 4.555 5.068 12.424 -0.8692 1.0254 0.8017 23062TIP3 H234292 4.652 5.182 12.449 1.2216 -0.2618 -1.1984 23063TIP3 OH234293 6.371 11.344 10.846 -0.1018 0.6791 -0.1066 23063TIP3 H134294 6.436 11.414 10.855 -0.7629 1.4528 -1.1147 23063TIP3 H234295 6.365 11.328 10.751 -1.5335 0.7827 -0.0578 23064TIP3 OH234296 12.171 5.198 9.518 0.2608 -0.3798 -0.5932 23064TIP3 H134297 12.152 5.145 9.440 -0.7296 -0.7617 -0.1043 23064TIP3 H234298 12.229 5.267 9.486 -2.1096 0.9967 -2.2573 23065TIP3 OH234299 3.250 4.449 4.137 0.2636 0.7436 0.0939 23065TIP3 H134300 3.334 4.484 4.107 -1.0267 1.9350 -2.5176 23065TIP3 H234301 3.251 4.357 4.110 0.3258 1.0422 -0.9652 23066TIP3 OH234302 12.093 8.640 12.768 -0.2719 -0.1216 -0.2867 23066TIP3 H134303 12.147 8.621 12.692 0.1853 -0.4362 0.1128 23066TIP3 H234304 12.135 8.715 12.810 1.7280 -2.2616 1.7854 23067TIP3 OH234305 11.115 10.272 1.469 -0.4985 -0.2225 -0.4050 23067TIP3 H134306 11.051 10.289 1.399 -1.2522 -1.6794 -0.1121 23067TIP3 H234307 11.128 10.357 1.511 0.0430 0.7070 -2.3573 23068TIP3 OH234308 7.941 3.326 9.838 0.7868 0.0915 0.0202 23068TIP3 H134309 7.858 3.291 9.871 0.8312 -0.2285 -0.2018 23068TIP3 H234310 7.922 3.417 9.815 0.3859 -0.1127 -0.4568 23069TIP3 OH234311 1.130 2.822 1.865 0.8143 -0.1843 -0.2734 23069TIP3 H134312 1.211 2.860 1.832 0.5272 2.1905 1.4934 23069TIP3 H234313 1.062 2.887 1.847 -0.2220 -0.9890 0.5201 23070TIP3 OH234314 7.408 10.283 9.946 -0.7662 0.7353 0.1977 23070TIP3 H134315 7.348 10.208 9.949 -0.5090 0.5395 1.0961 23070TIP3 H234316 7.358 10.353 9.906 -1.1540 0.2022 -0.2724 23071TIP3 OH234317 3.517 4.001 10.256 0.1502 0.1676 -0.1305 23071TIP3 H134318 3.523 4.075 10.317 -1.5241 -0.4886 0.8948 23071TIP3 H234319 3.536 4.040 10.170 0.3288 1.5753 0.5094 23072TIP3 OH234320 11.660 6.256 11.179 -0.5173 -0.2216 -0.0500 23072TIP3 H134321 11.700 6.242 11.265 -1.0120 1.3606 0.4601 23072TIP3 H234322 11.622 6.171 11.157 -1.6862 -0.2856 1.9923 23073TIP3 OH234323 1.592 7.801 2.349 -1.1427 -0.1335 0.0109 23073TIP3 H134324 1.552 7.888 2.345 -3.9047 -1.3410 -1.1176 23073TIP3 H234325 1.600 7.774 2.258 -0.6251 -1.2196 0.3636 23074TIP3 OH234326 11.667 4.459 3.647 0.4671 0.0261 0.7060 23074TIP3 H134327 11.665 4.498 3.560 0.2926 0.2569 0.8130 23074TIP3 H234328 11.674 4.533 3.707 0.7183 -0.1395 0.8822 23075TIP3 OH234329 5.391 9.808 13.678 0.1653 0.7469 0.0235 23075TIP3 H134330 5.466 9.768 13.720 0.7502 1.3283 -0.4479 23075TIP3 H234331 5.348 9.736 13.631 0.9138 0.5745 -0.4029 23076TIP3 OH234332 4.124 0.465 14.107 0.3238 0.1980 -0.7020 23076TIP3 H134333 4.154 0.495 14.192 0.4791 0.5838 -0.8871 23076TIP3 H234334 4.058 0.530 14.081 -1.4136 -1.1707 0.1333 23077TIP3 OH234335 0.710 9.217 1.705 0.0004 -0.2438 -0.0824 23077TIP3 H134336 0.647 9.189 1.772 -0.9979 1.5933 -0.1808 23077TIP3 H234337 0.676 9.179 1.624 -0.0816 -0.5616 0.0963 23078TIP3 OH234338 3.143 11.520 2.111 -0.4782 0.1966 -0.0728 23078TIP3 H134339 3.114 11.558 2.028 1.5899 -2.0643 -2.0005 23078TIP3 H234340 3.066 11.475 2.144 -1.2306 0.7190 -1.0522 23079TIP3 OH234341 8.529 1.161 2.047 0.3534 -0.0396 -0.4509 23079TIP3 H134342 8.551 1.081 2.096 -2.0891 -0.4519 0.1073 23079TIP3 H234343 8.491 1.129 1.966 -0.4944 0.5512 -0.2932 23080TIP3 OH234344 11.367 9.636 13.311 0.7308 0.1253 -0.0527 23080TIP3 H134345 11.430 9.643 13.239 0.3330 2.1082 -0.2536 23080TIP3 H234346 11.356 9.726 13.342 -1.7371 -0.2119 0.2131 23081TIP3 OH234347 4.271 3.577 0.941 0.9250 0.0738 0.4167 23081TIP3 H134348 4.247 3.593 0.850 -1.3299 -0.5434 0.8318 23081TIP3 H234349 4.231 3.649 0.989 -1.6353 -1.7460 1.2990 23082TIP3 OH234350 3.859 3.476 11.072 -0.3843 0.6770 -0.0038 23082TIP3 H134351 3.840 3.474 11.166 -0.6914 3.6437 0.0778 23082TIP3 H234352 3.952 3.499 11.067 -0.1880 -0.1708 -0.4513 23083TIP3 OH234353 11.844 6.144 13.893 0.8164 -0.1203 -0.1480 23083TIP3 H134354 11.932 6.178 13.910 0.8681 -0.8129 1.0620 23083TIP3 H234355 11.847 6.114 13.802 1.9884 -0.5562 0.0168 23084TIP3 OH234356 12.251 5.570 0.490 0.2338 -0.3061 -0.2065 23084TIP3 H134357 12.164 5.610 0.483 0.1493 -0.7715 -3.4933 23084TIP3 H234358 0.049 5.636 0.453 0.8212 -1.1587 -0.8191 23085TIP3 OH234359 3.061 2.514 4.441 0.0760 0.1439 0.3454 23085TIP3 H134360 2.983 2.570 4.445 0.7795 1.1107 1.2766 23085TIP3 H234361 3.081 2.507 4.348 -1.1007 -0.0997 0.0995 23086TIP3 OH234362 9.419 6.867 11.108 -0.2097 -0.0025 0.5498 23086TIP3 H134363 9.436 6.931 11.039 0.9419 -0.4851 0.3688 23086TIP3 H234364 9.464 6.901 11.185 -1.3812 0.4675 1.0542 23087TIP3 OH234365 3.818 9.068 1.868 0.5291 0.7576 -0.1762 23087TIP3 H134366 3.790 9.121 1.942 0.3928 0.9371 -0.3540 23087TIP3 H234367 3.827 8.980 1.903 0.2158 0.7914 -0.0053 23088TIP3 OH234368 5.315 11.756 4.987 0.0082 0.3444 -0.4878 23088TIP3 H134369 5.227 11.769 4.950 0.1542 -0.0333 -0.9864 23088TIP3 H234370 5.338 11.840 5.024 -0.9187 0.2203 0.4232 23089TIP3 OH234371 4.643 4.927 2.223 -0.0139 0.3437 -0.0493 23089TIP3 H134372 4.701 4.935 2.147 -0.6144 2.0298 -0.3703 23089TIP3 H234373 4.559 4.900 2.186 0.4544 -1.9633 0.4025 23090TIP3 OH234374 4.599 6.369 12.215 -0.0617 -0.2248 0.2301 23090TIP3 H134375 4.640 6.298 12.165 -0.5983 -0.8108 0.6016 23090TIP3 H234376 4.605 6.341 12.306 -0.3408 0.1709 0.3722 23091TIP3 OH234377 8.318 9.114 10.732 0.2521 -0.3364 0.1789 23091TIP3 H134378 8.305 9.209 10.733 -2.6003 -0.6258 1.3799 23091TIP3 H234379 8.378 9.097 10.805 -1.8292 0.3758 2.1948 23092TIP3 OH234380 8.000 1.461 1.347 0.2492 0.5725 0.2545 23092TIP3 H134381 7.937 1.508 1.401 1.6866 2.1859 0.5982 23092TIP3 H234382 7.958 1.454 1.261 -1.4095 -0.6496 1.1025 23093TIP3 OH234383 6.520 4.840 13.478 0.1538 -0.0126 -0.1082 23093TIP3 H134384 6.551 4.931 13.482 1.2687 -0.1505 -3.2165 23093TIP3 H234385 6.596 4.788 13.502 0.2655 -0.1556 -0.7440 23094TIP3 OH234386 11.445 3.875 2.851 0.0501 -0.4032 -0.6536 23094TIP3 H134387 11.437 3.970 2.840 0.6222 -0.2108 0.3997 23094TIP3 H234388 11.449 3.862 2.946 0.0289 -1.4823 -0.7839 23095TIP3 OH234389 10.548 3.330 2.824 0.2839 -0.2497 -0.2410 23095TIP3 H134390 10.634 3.305 2.791 0.8122 -1.2108 1.7375 23095TIP3 H234391 10.564 3.412 2.872 -0.0969 0.0799 -0.6676 23096TIP3 OH234392 4.089 4.570 12.789 0.4961 0.1001 0.0907 23096TIP3 H134393 4.075 4.492 12.843 -1.5265 -0.0377 -0.5250 23096TIP3 H234394 4.062 4.542 12.701 -0.0413 1.4217 -0.1780 23097TIP3 OH234395 5.449 2.270 11.536 -0.0758 0.0148 0.2016 23097TIP3 H134396 5.469 2.351 11.490 -1.7417 0.5203 0.2849 23097TIP3 H234397 5.389 2.224 11.478 -0.3996 -0.3997 0.8535 23098TIP3 OH234398 8.054 9.438 13.083 0.2792 -0.2887 -0.3426 23098TIP3 H134399 8.057 9.522 13.037 -0.6084 -0.8467 -1.4781 23098TIP3 H234400 8.018 9.377 13.018 -0.6796 -1.1820 0.9844 23099TIP3 OH234401 3.495 4.666 13.340 0.4398 0.2973 0.1067 23099TIP3 H134402 3.501 4.570 13.332 -0.6492 0.0271 2.0264 23099TIP3 H234403 3.586 4.693 13.356 0.5227 -0.6375 1.3799 23100TIP3 OH234404 5.538 7.487 1.331 0.4463 0.0308 0.6428 23100TIP3 H134405 5.443 7.475 1.337 -0.1409 3.4829 0.1259 23100TIP3 H234406 5.565 7.431 1.259 -1.2780 -0.5795 0.4213 23101TIP3 OH234407 8.004 2.793 4.923 -0.2083 -0.4899 0.7562 23101TIP3 H134408 8.084 2.825 4.883 -1.1789 -0.5142 -1.3163 23101TIP3 H234409 7.949 2.764 4.850 -2.4786 0.3627 1.9976 23102TIP3 OH234410 4.490 1.413 13.432 -0.0362 0.0870 -0.5579 23102TIP3 H134411 4.500 1.351 13.360 -3.7358 0.5794 -1.7300 23102TIP3 H234412 4.573 1.460 13.435 2.3876 -3.7388 -0.5956 23103TIP3 OH234413 1.402 6.471 4.300 0.4730 0.0445 -0.3037 23103TIP3 H134414 1.470 6.505 4.242 -0.1063 1.3439 -0.2384 23103TIP3 H234415 1.412 6.519 4.381 1.4867 -1.9911 0.8652 23104TIP3 OH234416 10.787 1.686 0.051 -0.4681 0.4393 0.4539 23104TIP3 H134417 10.817 1.717 0.136 -1.1836 1.9649 0.1866 23104TIP3 H234418 10.720 1.749 0.025 0.2771 0.4729 -1.5822 23105TIP3 OH234419 3.647 6.621 1.045 0.0961 0.3969 0.2460 23105TIP3 H134420 3.657 6.528 1.064 0.5543 -0.3165 -2.9929 23105TIP3 H234421 3.736 6.655 1.045 0.2675 0.0421 -1.8748 23106TIP3 OH234422 6.044 6.945 14.155 0.2908 -0.1771 -0.4268 23106TIP3 H134423 6.119 6.889 14.171 0.6669 0.4635 0.0952 23106TIP3 H234424 6.065 6.991 14.074 -0.9604 -2.3183 -2.1020 23107TIP3 OH234425 0.300 0.508 11.660 0.1765 -0.8162 0.0321 23107TIP3 H134426 0.282 0.564 11.736 -0.7157 1.8641 -1.9623 23107TIP3 H234427 0.392 0.523 11.641 -0.2053 0.6865 -0.8888 23108TIP3 OH234428 2.756 9.216 11.248 -0.2485 0.3400 -0.3185 23108TIP3 H134429 2.708 9.134 11.231 2.6727 -1.2486 -1.5794 23108TIP3 H234430 2.708 9.282 11.198 -2.7678 -0.5113 0.8282 23109TIP3 OH234431 10.651 10.734 1.268 -0.2776 -0.0042 -0.2869 23109TIP3 H134432 10.601 10.778 1.200 -1.2241 0.1565 0.4825 23109TIP3 H234433 10.716 10.682 1.221 0.4572 1.7013 -1.2358 23110TIP3 OH234434 12.069 0.777 3.959 0.5103 0.2488 -0.0637 23110TIP3 H134435 11.975 0.795 3.949 0.4795 0.0885 -0.0736 23110TIP3 H234436 12.074 0.726 4.040 0.2751 -2.0419 -1.3989 23111TIP3 OH234437 2.624 1.878 2.952 -0.4822 0.6348 -0.1403 23111TIP3 H134438 2.718 1.861 2.943 -0.3222 0.1453 1.8317 23111TIP3 H234439 2.582 1.802 2.913 -0.0712 0.8588 -1.0427 23112TIP3 OH234440 1.291 3.554 1.740 -0.2263 -0.1421 -0.9029 23112TIP3 H134441 1.352 3.529 1.810 -0.0972 1.2221 -0.5126 23112TIP3 H234442 1.238 3.475 1.726 -0.3121 -0.4192 0.7820 23113TIP3 OH234443 5.694 7.488 0.835 -0.0014 -0.5256 -0.1235 23113TIP3 H134444 5.679 7.462 0.926 0.8871 -0.2141 0.1240 23113TIP3 H234445 5.732 7.575 0.841 -0.9250 -0.0568 -0.8508 23114TIP3 OH234446 12.040 7.779 13.714 0.2747 0.3219 0.2207 23114TIP3 H134447 12.058 7.748 13.625 1.9699 -0.5525 0.8158 23114TIP3 H234448 12.045 7.874 13.708 -0.7179 0.3341 -0.8125 23115TIP3 OH234449 0.917 3.294 3.601 -0.3445 0.8980 -0.0540 23115TIP3 H134450 0.839 3.266 3.649 -0.8028 0.7457 -0.8729 23115TIP3 H234451 0.988 3.246 3.641 -0.7810 0.4606 0.2070 23116TIP3 OH234452 2.055 1.428 2.411 -1.1096 0.2142 -0.1063 23116TIP3 H134453 2.102 1.377 2.478 -1.4397 2.4460 1.9800 23116TIP3 H234454 2.122 1.487 2.375 -1.3628 0.3681 -0.3220 23117TIP3 OH234455 1.387 0.829 5.815 -0.0467 0.2599 0.0580 23117TIP3 H134456 1.324 0.857 5.881 -1.6980 1.6780 -1.9872 23117TIP3 H234457 1.471 0.864 5.845 -0.7524 0.8599 1.4021 23118TIP3 OH234458 11.663 9.534 2.729 0.5036 0.1072 0.4179 23118TIP3 H134459 11.729 9.587 2.686 0.3057 0.5246 0.6236 23118TIP3 H234460 11.704 9.448 2.739 1.7440 0.8340 2.2256 23119TIP3 OH234461 12.099 8.985 1.210 0.1373 -0.2097 -0.5921 23119TIP3 H134462 12.119 8.959 1.120 -0.2663 -0.9750 -0.4648 23119TIP3 H234463 12.052 8.910 1.247 0.0767 0.2019 0.1778 23120TIP3 OH234464 11.030 0.147 4.177 0.0799 0.2468 0.1632 23120TIP3 H134465 11.006 0.100 4.097 -0.6700 1.3761 -0.3097 23120TIP3 H234466 11.033 0.079 4.244 -0.0991 -0.6053 -0.6567 23121TIP3 OH234467 10.082 8.696 1.309 0.3294 -0.0990 -0.5020 23121TIP3 H134468 10.015 8.691 1.241 -1.3171 -1.0490 1.1029 23121TIP3 H234469 10.157 8.650 1.271 -0.6481 -0.8860 -1.5610 23122TIP3 OH234470 7.312 0.905 13.567 -0.2573 0.5814 0.2236 23122TIP3 H134471 7.242 0.959 13.604 -0.8307 1.1954 -1.6599 23122TIP3 H234472 7.377 0.968 13.535 0.6521 0.0409 0.9563 23123TIP3 OH234473 7.106 9.669 10.717 0.2823 0.0544 0.4236 23123TIP3 H134474 7.195 9.698 10.736 0.0439 0.3639 1.1118 23123TIP3 H234475 7.053 9.711 10.785 -0.1862 -1.3327 0.9471 23124TIP3 OH234476 0.247 10.757 9.470 -0.7800 0.1820 -0.2520 23124TIP3 H134477 0.153 10.751 9.491 -1.1487 0.7780 -1.6134 23124TIP3 H234478 0.250 10.759 9.374 0.7538 -1.4493 -0.2917 23125TIP3 OH234479 9.113 12.228 10.520 0.1639 0.8907 -0.4752 23125TIP3 H134480 9.113 12.143 10.564 -0.9211 -0.4885 -2.9451 23125TIP3 H234481 9.171 0.021 10.573 0.6596 -1.2787 1.3590 23126TIP3 OH234482 8.885 4.971 11.574 -0.5651 0.3910 -0.0192 23126TIP3 H134483 8.828 4.994 11.500 0.8995 2.6407 -0.5617 23126TIP3 H234484 8.964 4.935 11.533 0.2196 1.5695 0.4003 23127TIP3 OH234485 4.023 0.034 2.287 0.4104 0.1644 0.1529 23127TIP3 H134486 3.970 0.075 2.219 -0.3318 -0.0530 0.5901 23127TIP3 H234487 4.106 0.014 2.243 0.3414 1.0001 -0.3934 23128TIP3 OH234488 4.381 10.343 2.097 -0.0794 -0.5791 0.1361 23128TIP3 H134489 4.329 10.271 2.134 0.6912 -0.0819 2.2663 23128TIP3 H234490 4.316 10.398 2.053 -0.8001 -2.0793 -0.7945 23129TIP3 OH234491 2.672 2.674 4.561 -0.7459 -0.2238 -0.1835 23129TIP3 H134492 2.760 2.709 4.575 -0.8762 -0.0178 0.1168 23129TIP3 H234493 2.652 2.699 4.470 -1.3240 1.5705 0.3942 23130TIP3 OH234494 3.458 1.905 0.918 -0.5356 -0.8470 0.4612 23130TIP3 H134495 3.430 1.911 1.009 -0.7044 1.5368 0.3379 23130TIP3 H234496 3.433 1.990 0.881 3.2103 -0.0629 -0.7125 23131TIP3 OH234497 10.093 2.944 12.303 0.1245 0.6033 -0.1630 23131TIP3 H134498 10.020 2.898 12.345 -0.0745 1.4319 0.4185 23131TIP3 H234499 10.134 2.878 12.247 -0.3313 -0.2050 0.4343 23132TIP3 OH234500 1.681 9.264 0.871 -0.2702 -0.0346 0.0853 23132TIP3 H134501 1.758 9.244 0.817 -0.2149 0.7783 -0.1382 23132TIP3 H234502 1.693 9.209 0.949 1.4699 1.3814 0.8867 23133TIP3 OH234503 0.622 1.883 13.061 0.4743 -0.4620 0.7143 23133TIP3 H134504 0.694 1.852 13.006 1.6084 -0.7540 2.2915 23133TIP3 H234505 0.626 1.979 13.053 1.1455 -0.4672 0.8848 23134TIP3 OH234506 5.386 10.467 3.441 -0.6220 -0.1603 -0.2030 23134TIP3 H134507 5.295 10.441 3.453 -0.5675 -0.5897 -0.7326 23134TIP3 H234508 5.411 10.504 3.526 -1.9169 1.9348 -0.6543 23135TIP3 OH234509 2.585 11.520 1.775 0.1037 -0.1072 -0.0682 23135TIP3 H134510 2.677 11.495 1.766 -0.4510 -1.5068 -3.2123 23135TIP3 H234511 2.567 11.573 1.697 -1.2261 2.1828 1.6901 23136TIP3 OH234512 10.457 2.524 13.927 -0.3152 -0.0134 -0.0219 23136TIP3 H134513 10.400 2.583 13.877 -0.3538 0.7784 0.9170 23136TIP3 H234514 10.543 2.566 13.925 -0.0387 -0.5880 -0.4223 23137TIP3 OH234515 2.860 0.926 13.035 0.2735 -0.0932 0.1796 23137TIP3 H134516 2.852 1.011 12.992 0.1673 -0.4375 -0.5038 23137TIP3 H234517 2.924 0.878 12.981 2.0915 0.3387 1.8459 23138TIP3 OH234518 5.259 2.085 11.384 0.0028 0.3116 -0.0154 23138TIP3 H134519 5.200 2.152 11.350 -0.4569 -0.0825 -0.0189 23138TIP3 H234520 5.290 2.038 11.307 0.0686 0.3169 0.0081 23139TIP3 OH234521 2.787 3.423 13.587 -0.4678 0.0680 -0.8172 23139TIP3 H134522 2.716 3.360 13.583 -0.3760 -0.2765 1.7773 23139TIP3 H234523 2.745 3.507 13.606 -0.3277 0.2266 -1.1882 23140TIP3 OH234524 6.406 9.472 11.285 -0.0270 -0.1701 -0.3605 23140TIP3 H134525 6.408 9.567 11.284 -0.9814 -0.1428 -1.0118 23140TIP3 H234526 6.450 9.446 11.205 1.7278 -0.3454 0.6072 23141TIP3 OH234527 5.463 7.703 12.926 -0.2309 0.2038 0.6151 23141TIP3 H134528 5.402 7.772 12.901 -0.7018 -0.7500 -1.0023 23141TIP3 H234529 5.547 7.748 12.935 -0.3409 0.8870 -1.3132 23142TIP3 OH234530 9.804 4.576 4.400 0.0617 0.0484 -0.0303 23142TIP3 H134531 9.766 4.639 4.339 -0.0260 -0.3793 -0.4321 23142TIP3 H234532 9.878 4.539 4.352 -0.6834 -1.1084 -0.3281 23143TIP3 OH234533 5.357 2.337 13.216 -0.0270 -0.3293 -0.0498 23143TIP3 H134534 5.436 2.370 13.173 -0.3470 1.3537 0.5713 23143TIP3 H234535 5.318 2.415 13.257 -1.4265 -1.3196 0.5681 23144TIP3 OH234536 11.937 4.020 4.525 0.0862 -0.3181 0.1844 23144TIP3 H134537 11.959 4.073 4.602 -1.7848 -2.7303 2.5224 23144TIP3 H234538 12.009 3.958 4.518 0.2929 -0.0514 -0.0880 23145TIP3 OH234539 12.152 1.317 11.826 -0.1773 -0.0571 -0.3885 23145TIP3 H134540 12.164 1.230 11.788 -1.3450 -0.8686 0.9856 23145TIP3 H234541 12.144 1.375 11.750 -1.1474 -1.4144 -1.3775 23146TIP3 OH234542 9.894 6.746 3.132 0.4919 -0.2876 0.0285 23146TIP3 H134543 9.915 6.672 3.075 0.5296 -0.9369 0.8611 23146TIP3 H234544 9.799 6.758 3.122 0.6107 0.0721 -0.7113 23147TIP3 OH234545 5.877 5.790 11.657 0.7471 -0.1932 0.0805 23147TIP3 H134546 5.883 5.800 11.752 0.8476 -1.2152 0.1918 23147TIP3 H234547 5.790 5.754 11.642 1.1051 -0.9956 -0.1178 23148TIP3 OH234548 10.560 9.068 13.020 0.2976 0.1249 0.2540 23148TIP3 H134549 10.516 9.019 12.951 0.2457 -0.1060 0.4493 23148TIP3 H234550 10.537 9.160 13.004 0.3151 0.0739 -0.0542 23149TIP3 OH234551 4.263 0.909 12.649 -0.0672 -0.0508 -0.4068 23149TIP3 H134552 4.259 0.991 12.697 -1.0188 -0.6169 0.5153 23149TIP3 H234553 4.316 0.851 12.705 0.1605 -0.2260 -0.7991 23150TIP3 OH234554 4.495 9.073 13.745 -0.3957 0.3925 -0.1101 23150TIP3 H134555 4.522 9.102 13.658 -1.1956 -0.7683 -0.7661 23150TIP3 H234556 4.473 9.154 13.792 0.2166 1.0372 -0.9186 23151TIP3 OH234557 10.371 5.655 11.157 0.0267 -0.1863 0.1567 23151TIP3 H134558 10.357 5.571 11.113 2.2058 -0.5669 0.0746 23151TIP3 H234559 10.394 5.715 11.086 -0.6768 0.2782 0.3146 23152TIP3 OH234560 12.169 8.428 0.852 0.4929 -0.4731 -0.3831 23152TIP3 H134561 12.178 8.476 0.935 -0.6085 0.8632 -1.0013 23152TIP3 H234562 12.115 8.352 0.874 -3.4726 2.0145 -0.5444 23153TIP3 OH234563 1.167 3.579 0.332 0.3515 -0.3920 -0.5348 23153TIP3 H134564 1.165 3.499 0.385 0.6951 -0.1391 -0.1316 23153TIP3 H234565 1.230 3.635 0.377 1.4098 -0.5538 -1.7741 23154TIP3 OH234566 0.162 9.492 4.288 0.5484 -0.3498 -0.1771 23154TIP3 H134567 0.231 9.490 4.354 0.4809 2.0186 0.0287 23154TIP3 H234568 0.208 9.499 4.204 0.5991 1.1946 -0.0420 23155TIP3 OH234569 2.933 9.810 12.932 -0.4862 0.0283 0.6946 23155TIP3 H134570 2.950 9.810 12.838 -0.7184 1.2946 0.6345 23155TIP3 H234571 2.977 9.731 12.965 -0.9808 -0.8073 -0.5639 23156TIP3 OH234572 3.208 3.265 1.039 -0.2792 0.1256 0.0933 23156TIP3 H134573 3.250 3.184 1.012 0.3721 0.1156 1.1050 23156TIP3 H234574 3.194 3.313 0.957 -2.0574 -1.6179 -0.7134 23157TIP3 OH234575 0.726 5.952 0.043 0.2894 0.1608 0.2325 23157TIP3 H134576 0.819 5.941 0.023 -0.1182 -1.2336 -1.1370 23157TIP3 H234577 0.694 6.011 14.207 0.0241 0.0538 0.2623 23158TIP3 OH234578 0.047 0.524 0.800 -0.4017 -0.3758 0.2906 23158TIP3 H134579 0.012 0.489 0.882 -0.6772 0.0982 0.3792 23158TIP3 H234580 12.247 0.593 0.775 -0.9590 -1.2567 -0.9165 23159TIP3 OH234581 9.720 11.928 9.158 0.0714 0.6847 -0.0288 23159TIP3 H134582 9.783 11.946 9.088 0.2977 -0.7515 -0.2222 23159TIP3 H234583 9.667 12.007 9.163 -0.4894 0.5492 -2.4113 23160TIP3 OH234584 1.681 8.912 0.322 -0.7287 0.0568 0.3002 23160TIP3 H134585 1.666 8.991 0.270 1.2154 -0.5479 -1.3174 23160TIP3 H234586 1.776 8.911 0.337 -0.5232 -2.5080 -0.7052 23161TIP3 OH234587 1.888 11.966 13.164 0.5813 0.9747 0.1202 23161TIP3 H134588 1.795 11.946 13.170 1.1118 -1.1832 2.9184 23161TIP3 H234589 1.891 12.061 13.150 -2.0283 1.3512 1.5544 23162TIP3 OH234590 6.949 8.502 10.153 -0.3625 0.6340 0.5138 23162TIP3 H134591 6.994 8.489 10.069 1.3194 2.0725 1.1336 23162TIP3 H234592 6.985 8.583 10.187 -0.8797 0.0020 2.7249 23163TIP3 OH234593 5.146 4.717 13.314 -0.0605 0.2969 -0.0987 23163TIP3 H134594 5.126 4.704 13.221 -3.1590 -0.9365 0.5965 23163TIP3 H234595 5.197 4.640 13.338 -0.8512 -0.3554 -0.4293 23164TIP3 OH234596 4.840 3.505 3.781 0.0334 0.4449 0.1348 23164TIP3 H134597 4.891 3.431 3.815 1.0937 1.8410 1.7724 23164TIP3 H234598 4.892 3.582 3.803 -1.3555 1.7471 -0.9175 23165TIP3 OH234599 11.825 3.881 3.721 0.2306 0.3804 -0.1167 23165TIP3 H134600 11.874 3.950 3.676 0.7518 -0.1526 -0.3861 23165TIP3 H234601 11.861 3.880 3.810 0.9981 -0.2632 -0.4202 23166TIP3 OH234602 11.345 3.334 4.008 -0.1775 0.1335 0.1139 23166TIP3 H134603 11.404 3.273 3.964 -1.5399 -2.7411 1.9342 23166TIP3 H234604 11.330 3.295 4.094 -2.3489 2.3227 0.8505 23167TIP3 OH234605 4.121 6.418 11.112 -0.2302 0.4122 0.3335 23167TIP3 H134606 4.150 6.452 11.027 -0.2881 1.4796 0.7191 23167TIP3 H234607 4.196 6.368 11.145 -0.4900 -0.6968 -0.6870 23168TIP3 OH234608 6.229 9.416 13.917 0.0040 -0.2219 -0.3848 23168TIP3 H134609 6.287 9.456 13.983 -0.4404 -0.8555 0.4151 23168TIP3 H234610 6.276 9.426 13.835 1.1944 -0.5991 0.2239 23169TIP3 OH234611 1.388 5.086 3.661 -0.2325 0.0589 0.3476 23169TIP3 H134612 1.458 5.145 3.690 0.1154 0.2758 -0.8849 23169TIP3 H234613 1.423 4.998 3.676 0.8069 0.1449 -1.3029 23170TIP3 OH234614 11.002 10.082 10.971 -0.1473 0.4445 -0.0473 23170TIP3 H134615 10.943 10.009 10.951 1.6656 -0.8204 -1.0429 23170TIP3 H234616 11.027 10.068 11.063 -0.8807 0.6141 0.1816 23171TIP3 OH234617 6.566 0.872 9.082 0.1489 -0.1505 0.0851 23171TIP3 H134618 6.604 0.785 9.068 -0.5234 -0.4562 0.1143 23171TIP3 H234619 6.485 0.871 9.030 -1.5775 -0.7204 2.5886 23172TIP3 OH234620 3.977 1.325 10.745 -0.3089 0.0992 0.4043 23172TIP3 H134621 3.985 1.323 10.840 -2.1367 -0.5582 0.5777 23172TIP3 H234622 3.894 1.370 10.729 0.0620 0.3659 -0.9034 23173TIP3 OH234623 8.062 11.923 2.367 0.4748 0.0904 0.6056 23173TIP3 H134624 8.091 12.015 2.366 -1.1855 0.6550 -0.2843 23173TIP3 H234625 8.109 11.883 2.293 0.3308 0.5398 0.2618 23174TIP3 OH234626 11.109 0.049 13.676 -0.2284 0.5872 -0.1973 23174TIP3 H134627 11.117 0.095 13.759 0.7013 -1.4472 0.9057 23174TIP3 H234628 11.057 12.233 13.695 0.5104 -0.2402 -1.3371 23175TIP3 OH234629 3.452 12.232 13.615 -0.2711 -0.3093 -0.3271 23175TIP3 H134630 3.545 12.254 13.615 -0.6671 1.4658 -0.3539 23175TIP3 H234631 3.447 12.151 13.564 0.9223 1.1734 -3.0229 23176TIP3 OH234632 4.343 4.765 10.292 -0.3193 0.2991 0.1899 23176TIP3 H134633 4.361 4.787 10.384 -2.2147 1.0012 0.4448 23176TIP3 H234634 4.391 4.684 10.277 0.6763 0.5952 1.5570 23177TIP3 OH234635 7.927 3.611 13.755 0.1417 -0.7658 0.4874 23177TIP3 H134636 7.936 3.601 13.661 -0.3223 0.9080 0.2452 23177TIP3 H234637 7.833 3.607 13.771 0.1564 -0.1568 0.7572 23178TIP3 OH234638 1.063 0.601 2.160 -0.1704 -0.0342 -0.1243 23178TIP3 H134639 0.999 0.573 2.226 0.7232 -1.4206 0.1851 23178TIP3 H234640 1.010 0.645 2.093 -1.0896 1.5176 1.5125 23179TIP3 OH234641 10.887 12.139 2.177 0.2461 -0.8775 -0.0420 23179TIP3 H134642 10.804 12.112 2.217 0.1395 0.4332 0.6815 23179TIP3 H234643 10.924 12.059 2.141 -1.8474 -1.3109 -1.3567 23180TIP3 OH234644 10.826 7.136 4.542 0.5556 -0.0104 0.3745 23180TIP3 H134645 10.735 7.121 4.568 0.3992 -0.1166 -0.2177 23180TIP3 H234646 10.868 7.049 4.549 -0.0477 -0.5407 -1.8737 23181TIP3 OH234647 4.813 4.934 13.565 0.3383 0.0178 0.3398 23181TIP3 H134648 4.810 4.860 13.625 -0.5159 0.3292 0.7021 23181TIP3 H234649 4.906 4.957 13.559 0.4533 -0.1355 1.4119 23182TIP3 OH234650 1.796 9.417 1.817 0.1516 0.1097 -0.9128 23182TIP3 H134651 1.835 9.448 1.736 0.7218 1.0890 -0.2879 23182TIP3 H234652 1.782 9.496 1.869 -2.2356 -0.2640 -0.9035 23183TIP3 OH234653 11.808 1.664 1.287 0.1087 -0.1934 -0.0801 23183TIP3 H134654 11.777 1.719 1.359 0.8470 -2.6885 2.3270 23183TIP3 H234655 11.838 1.725 1.220 1.6417 2.3462 2.7171 23184TIP3 OH234656 8.184 1.104 9.347 -0.0115 -0.5503 -0.0283 23184TIP3 H134657 8.121 1.134 9.282 -1.2672 -0.6134 1.1292 23184TIP3 H234658 8.230 1.031 9.304 0.1699 0.3049 -1.3322 23185TIP3 OH234659 4.490 11.240 1.819 -0.4553 0.0494 0.3224 23185TIP3 H134660 4.443 11.190 1.885 -0.5310 0.1657 0.3566 23185TIP3 H234661 4.579 11.248 1.853 -0.6166 0.5309 0.6408 23186TIP3 OH234662 7.598 5.894 0.126 0.3548 0.6431 -0.7916 23186TIP3 H134663 7.579 5.985 0.151 -2.5959 0.0853 -0.6163 23186TIP3 H234664 7.589 5.893 0.030 -0.7228 0.3619 -0.7025 23187TIP3 OH234665 0.129 7.098 10.862 -0.0662 0.2073 -0.6863 23187TIP3 H134666 0.221 7.093 10.887 -0.0521 -0.9815 -0.9521 23187TIP3 H234667 0.083 7.044 10.926 -0.7817 1.8429 0.2639 23188TIP3 OH234668 2.264 10.462 1.254 -0.3656 0.3481 -0.2709 23188TIP3 H134669 2.349 10.468 1.210 -0.6425 0.2667 -0.8129 23188TIP3 H234670 2.209 10.526 1.210 -0.6275 0.3096 -0.0020 23189TIP3 OH234671 1.945 3.526 2.111 -0.2331 0.0608 0.3051 23189TIP3 H134672 1.989 3.558 2.190 -0.5906 -0.2904 0.6553 23189TIP3 H234673 1.907 3.604 2.071 1.4077 0.4956 -0.4655 23190TIP3 OH234674 0.041 3.227 3.276 -0.3612 0.1720 -0.3816 23190TIP3 H134675 0.057 3.157 3.339 0.7471 1.8169 1.2324 23190TIP3 H234676 12.233 3.280 3.316 0.3446 1.2293 -0.5183 23191TIP3 OH234677 4.359 11.144 0.689 0.0584 0.0774 -0.4342 23191TIP3 H134678 4.291 11.151 0.755 -0.0722 -0.1305 -0.5462 23191TIP3 H234679 4.433 11.103 0.734 -0.1481 -0.3764 -0.5030 23192TIP3 OH234680 0.203 5.880 14.088 -0.1900 -0.4063 0.1014 23192TIP3 H134681 0.124 5.928 14.063 -0.6777 -1.3495 -0.2039 23192TIP3 H234682 0.228 5.832 14.009 0.3767 -0.5436 0.3605 23193TIP3 OH234683 11.425 3.987 4.149 0.3502 -0.1063 0.2188 23193TIP3 H134684 11.391 4.028 4.070 -0.2637 -1.0285 -0.0091 23193TIP3 H234685 11.375 4.027 4.220 1.2914 1.1322 0.2090 23194TIP3 OH234686 1.166 1.395 2.886 0.1197 0.5555 -0.0490 23194TIP3 H134687 1.155 1.437 2.801 1.6163 0.7407 -0.1733 23194TIP3 H234688 1.122 1.310 2.876 0.1625 0.6263 -0.9597 23195TIP3 OH234689 6.641 7.608 10.633 0.0105 -0.5819 -0.2860 23195TIP3 H134690 6.579 7.665 10.678 0.8688 -0.6649 1.0496 23195TIP3 H234691 6.696 7.573 10.702 0.8486 -1.3787 -1.3241 23196TIP3 OH234692 4.998 7.368 3.261 -0.1402 0.3274 -0.4062 23196TIP3 H134693 5.052 7.437 3.223 0.0586 0.1195 -0.4974 23196TIP3 H234694 4.959 7.409 3.339 1.4137 -0.0089 0.5943 23197TIP3 OH234695 2.527 8.936 9.689 0.5552 -0.5626 0.0505 23197TIP3 H134696 2.536 8.889 9.606 -2.3326 -0.3634 -0.4946 23197TIP3 H234697 2.551 8.872 9.756 0.7884 -1.4436 -0.8525 23198TIP3 OH234698 3.606 11.390 4.328 -0.2684 0.1509 0.2924 23198TIP3 H134699 3.635 11.469 4.282 1.5509 -0.1809 0.7984 23198TIP3 H234700 3.603 11.323 4.261 -1.0700 0.4632 0.0066 23199TIP3 OH234701 9.987 9.825 3.726 0.6260 -0.4145 -0.0234 23199TIP3 H134702 9.911 9.879 3.750 0.7686 -0.3030 0.1859 23199TIP3 H234703 9.972 9.742 3.770 1.9951 0.5175 2.4507 23200TIP3 OH234704 4.461 5.009 8.887 -0.4903 0.4575 -0.3291 23200TIP3 H134705 4.550 4.995 8.920 -0.8890 2.1547 1.6824 23200TIP3 H234706 4.409 5.027 8.966 -2.1700 1.7075 -1.6602 23201TIP3 OH234707 0.333 3.559 11.346 0.1219 0.1868 0.3328 23201TIP3 H134708 0.340 3.594 11.257 -0.4226 1.3046 0.6986 23201TIP3 H234709 0.350 3.635 11.402 0.3603 -0.4813 1.1876 23202TIP3 OH234710 8.333 8.453 1.415 -0.8068 0.0545 0.2878 23202TIP3 H134711 8.343 8.538 1.372 -1.1006 0.2889 0.6812 23202TIP3 H234712 8.368 8.390 1.351 -2.3008 0.2646 -0.8048 23203TIP3 OH234713 7.242 4.458 8.664 0.2488 -0.7633 -0.1350 23203TIP3 H134714 7.329 4.419 8.664 0.6304 0.0635 0.0049 23203TIP3 H234715 7.213 4.452 8.573 1.0983 0.3379 -0.5025 23204TIP3 OH234716 7.748 4.510 12.734 0.5965 -0.0319 -0.7365 23204TIP3 H134717 7.682 4.447 12.704 1.9115 -1.5376 -0.5822 23204TIP3 H234718 7.735 4.515 12.829 1.4838 -1.3309 -0.5135 23205TIP3 OH234719 6.439 2.188 0.198 -0.0303 -0.4401 -0.2434 23205TIP3 H134720 6.389 2.237 0.133 -0.5838 -0.8058 -0.1018 23205TIP3 H234721 6.374 2.134 0.244 0.5160 -1.0846 -0.1943 23206TIP3 OH234722 4.861 7.431 0.434 0.3779 -0.6075 -0.4006 23206TIP3 H134723 4.787 7.471 0.480 0.9246 1.5363 -1.2966 23206TIP3 H234724 4.938 7.457 0.485 0.6220 -2.4968 0.2993 23207TIP3 OH234725 4.027 5.725 3.464 -0.4530 -0.3697 -0.0845 23207TIP3 H134726 4.058 5.688 3.547 -1.2663 -1.3089 -0.1846 23207TIP3 H234727 4.052 5.817 3.468 -1.5699 -0.1133 1.7408 23208TIP3 OH234728 11.843 1.144 13.740 0.8196 0.4495 0.0591 23208TIP3 H134729 11.847 1.188 13.655 1.5560 1.9533 0.8345 23208TIP3 H234730 11.894 1.064 13.729 1.5903 1.0306 -0.6902 23209TIP3 OH234731 4.584 2.683 11.130 0.8659 0.0503 0.2029 23209TIP3 H134732 4.629 2.677 11.215 1.9656 -1.2460 -0.4233 23209TIP3 H234733 4.572 2.777 11.116 0.8094 0.2958 1.7116 23210TIP3 OH234734 2.933 3.394 3.692 -0.1315 -0.2080 0.0803 23210TIP3 H134735 2.887 3.312 3.708 -0.5912 -0.7785 -3.4292 23210TIP3 H234736 2.868 3.450 3.649 1.3824 0.2537 -1.7398 23211TIP3 OH234737 5.988 10.333 9.117 -0.1442 0.0759 0.3081 23211TIP3 H134738 5.947 10.354 9.033 -0.1815 -0.3224 0.2257 23211TIP3 H234739 6.033 10.251 9.101 0.4030 0.3389 0.4963 23212TIP3 OH234740 1.797 11.406 2.705 -0.0702 0.4572 -0.0938 23212TIP3 H134741 1.800 11.319 2.664 0.6796 0.2432 0.4004 23212TIP3 H234742 1.715 11.405 2.756 0.7899 -0.6353 1.3375 23213TIP3 OH234743 8.332 0.960 1.927 -0.1334 0.5062 -0.0051 23213TIP3 H134744 8.252 0.982 1.973 -0.6859 -0.0898 -0.6496 23213TIP3 H234745 8.337 0.865 1.932 1.5540 0.6323 1.6723 23214TIP3 OH234746 8.065 5.945 13.423 0.9806 0.0315 -0.3047 23214TIP3 H134747 8.084 5.856 13.395 -0.8643 -0.3899 -0.3813 23214TIP3 H234748 7.973 5.958 13.399 1.2615 2.0269 -0.4734 23215TIP3 OH234749 0.806 10.812 14.222 -0.9700 -0.1580 -0.6171 23215TIP3 H134750 0.858 10.883 0.028 -0.2937 -2.0781 2.3207 23215TIP3 H234751 0.741 10.857 14.168 0.1186 2.6352 0.1977 23216TIP3 OH234752 9.497 9.279 2.245 -0.0265 0.0290 0.1739 23216TIP3 H134753 9.454 9.354 2.204 2.6093 1.4210 -0.2732 23216TIP3 H234754 9.463 9.278 2.335 -0.8085 1.1725 -0.0930 23217TIP3 OH234755 6.657 10.983 2.987 0.1519 -0.0994 0.0218 23217TIP3 H134756 6.674 10.932 2.908 0.0243 -1.5107 0.8519 23217TIP3 H234757 6.616 10.920 3.047 0.5230 0.8414 1.3152 23218TIP3 OH234758 8.495 3.988 4.190 -0.1225 0.5666 -0.6603 23218TIP3 H134759 8.436 4.041 4.243 0.1371 0.2639 -0.0539 23218TIP3 H234760 8.477 3.898 4.218 0.9347 0.5044 -0.1302 23219TIP3 OH234761 0.657 6.047 10.661 -0.2007 0.2305 0.2180 23219TIP3 H134762 0.593 6.086 10.721 2.1459 2.1678 1.6658 23219TIP3 H234763 0.695 5.975 10.711 -0.8060 -0.5313 -0.4049 23220TIP3 OH234764 1.931 10.592 0.695 0.5595 -0.2798 -0.4940 23220TIP3 H134765 1.856 10.649 0.710 -0.0973 -1.1876 -0.2609 23220TIP3 H234766 1.986 10.640 0.633 0.1361 0.6956 -0.1315 23221TIP3 OH234767 11.718 1.295 4.611 0.4707 -0.4953 -0.9794 23221TIP3 H134768 11.773 1.231 4.656 -0.5021 0.3664 1.6353 23221TIP3 H234769 11.756 1.380 4.632 0.7399 -0.0767 -2.9647 23222TIP3 OH234770 5.159 8.762 3.812 -0.3933 -0.2329 0.3894 23222TIP3 H134771 5.068 8.734 3.815 -0.5941 0.4361 0.7184 23222TIP3 H234772 5.160 8.847 3.856 0.3843 -0.2209 0.3708 23223TIP3 OH234773 7.278 7.579 12.348 0.3873 0.2790 -0.7695 23223TIP3 H134774 7.361 7.591 12.302 -0.2002 2.7992 -1.3286 23223TIP3 H234775 7.297 7.607 12.438 0.5536 -0.8962 -0.4175 23224TIP3 OH234776 2.258 5.547 10.108 0.0263 -0.2295 0.4824 23224TIP3 H134777 2.236 5.623 10.162 0.0115 -0.1547 0.3711 23224TIP3 H234778 2.225 5.472 10.158 -1.2946 -0.0576 -0.1009 23225TIP3 OH234779 5.516 2.311 5.224 0.2777 0.4252 -0.1210 23225TIP3 H134780 5.441 2.280 5.275 -0.4161 0.5049 -1.0859 23225TIP3 H234781 5.584 2.328 5.290 -1.2558 2.5219 1.0239 23226TIP3 OH234782 9.713 10.425 9.858 0.0660 0.2067 -0.4520 23226TIP3 H134783 9.733 10.512 9.891 -1.0873 0.1908 0.3518 23226TIP3 H234784 9.726 10.367 9.933 0.7776 -0.3168 -0.9651 23227TIP3 OH234785 6.237 6.853 3.183 -0.4037 0.1871 0.2175 23227TIP3 H134786 6.329 6.846 3.156 -0.6577 -2.0486 -0.2188 23227TIP3 H234787 6.199 6.917 3.122 0.2449 -0.9369 -1.4217 23228TIP3 OH234788 11.303 5.216 0.879 -0.1326 0.3231 -0.5519 23228TIP3 H134789 11.245 5.141 0.889 1.2243 -0.6482 0.2964 23228TIP3 H234790 11.282 5.251 0.792 0.9501 -2.5719 -2.0778 23229TIP3 OH234791 3.689 3.437 13.399 -0.7093 0.7274 -0.2898 23229TIP3 H134792 3.763 3.381 13.372 0.2065 2.0849 -0.7036 23229TIP3 H234793 3.618 3.376 13.415 -0.2065 -0.4761 -2.2250 23230TIP3 OH234794 7.769 3.756 2.001 -0.1832 -0.1185 -0.3736 23230TIP3 H134795 7.751 3.740 2.094 -1.1322 0.5229 -0.4353 23230TIP3 H234796 7.826 3.683 1.975 3.6816 1.8879 1.7195 23231TIP3 OH234797 4.455 10.486 2.830 -0.0534 -0.0953 -0.5612 23231TIP3 H134798 4.403 10.441 2.897 0.1861 -0.7872 -0.8269 23231TIP3 H234799 4.396 10.494 2.755 0.0156 -0.2886 -0.6362 23232TIP3 OH234800 5.326 7.895 1.484 -0.1452 0.4947 0.0075 23232TIP3 H134801 5.245 7.908 1.436 -1.2070 0.2415 1.6454 23232TIP3 H234802 5.349 7.982 1.518 -0.9331 0.2150 1.3243 23233TIP3 OH234803 2.127 5.663 4.553 -0.0066 -0.7875 0.5858 23233TIP3 H134804 2.201 5.709 4.513 -0.8086 0.5729 0.6206 23233TIP3 H234805 2.100 5.720 4.626 -1.1299 -1.2284 0.5357 23234TIP3 OH234806 5.584 9.312 12.345 -0.1512 0.4001 0.1535 23234TIP3 H134807 5.668 9.266 12.342 0.5416 1.5616 0.6307 23234TIP3 H234808 5.532 9.273 12.275 0.2929 -1.2592 0.7249 23235TIP3 OH234809 6.843 4.914 2.340 0.1282 -0.3086 0.1858 23235TIP3 H134810 6.771 4.941 2.396 -0.0422 -1.8090 0.7521 23235TIP3 H234811 6.839 4.818 2.341 0.8077 -0.3935 -1.5134 23236TIP3 OH234812 4.887 4.650 2.609 -0.8092 -0.3788 -0.5331 23236TIP3 H134813 4.838 4.651 2.691 -0.9597 -1.4742 -0.5942 23236TIP3 H234814 4.922 4.739 2.601 -0.9307 -0.2066 0.6289 23237TIP3 OH234815 1.557 0.216 13.800 -0.1592 -0.2055 0.4851 23237TIP3 H134816 1.475 0.192 13.756 0.4551 -1.4898 -0.0331 23237TIP3 H234817 1.618 0.231 13.728 1.0035 -2.8377 0.8104 23238TIP3 OH234818 4.103 5.543 12.059 0.1387 0.4716 -0.4059 23238TIP3 H134819 4.021 5.591 12.068 -0.1021 -0.1026 0.5194 23238TIP3 H234820 4.103 5.480 12.131 2.0744 1.4468 0.5328 23239TIP3 OH234821 3.627 8.264 2.800 -0.1573 0.2958 -0.1090 23239TIP3 H134822 3.697 8.330 2.799 -0.3940 0.5808 1.2161 23239TIP3 H234823 3.671 8.184 2.830 -0.3991 0.4954 0.8052 23240TIP3 OH234824 10.211 6.894 13.962 0.6856 0.3185 -0.3812 23240TIP3 H134825 10.153 6.901 14.038 -1.3365 0.5279 -1.8330 23240TIP3 H234826 10.221 6.800 13.948 1.7446 0.2702 0.5952 23241TIP3 OH234827 5.600 2.634 0.232 -0.3894 -0.0582 -0.3295 23241TIP3 H134828 5.629 2.627 0.140 -1.6903 1.5255 -0.9046 23241TIP3 H234829 5.508 2.610 0.230 -1.0942 2.3520 0.0814 23242TIP3 OH234830 0.542 1.737 4.438 -0.3247 0.0654 -0.1598 23242TIP3 H134831 0.516 1.645 4.443 1.4545 -0.4147 2.7462 23242TIP3 H234832 0.637 1.734 4.427 -0.0732 1.5103 1.3447 23243TIP3 OH234833 3.644 4.284 0.114 -0.4724 0.3319 -0.1765 23243TIP3 H134834 3.634 4.361 0.169 2.2919 1.0686 -0.5825 23243TIP3 H234835 3.573 4.226 0.142 -1.5946 2.2859 1.3212 23244TIP3 OH234836 9.235 9.240 1.039 1.2703 0.0608 -0.2785 23244TIP3 H134837 9.301 9.188 1.085 -0.1673 -1.2477 0.4160 23244TIP3 H234838 9.206 9.305 1.103 1.1475 -0.0398 -0.2316 23245TIP3 OH234839 7.473 9.882 8.924 -0.5045 0.1519 0.3584 23245TIP3 H134840 7.539 9.833 8.972 -0.1194 0.1079 -0.2047 23245TIP3 H234841 7.522 9.925 8.853 -1.0549 0.2267 0.0179 23246TIP3 OH234842 11.009 9.656 8.998 0.0794 -0.1268 0.1475 23246TIP3 H134843 10.936 9.636 8.940 -0.0180 0.8451 -0.0709 23246TIP3 H234844 11.027 9.748 8.984 0.8039 -0.1536 0.8240 23247TIP3 OH234845 0.271 1.715 13.795 -0.0391 -0.0158 -0.3688 23247TIP3 H134846 0.214 1.764 13.853 1.2681 1.5452 -0.3410 23247TIP3 H234847 0.312 1.781 13.739 0.2266 -1.2804 -1.7544 23248TIP3 OH234848 9.437 0.597 1.722 0.2168 0.4708 0.3440 23248TIP3 H134849 9.441 0.688 1.693 0.0495 0.5919 0.6976 23248TIP3 H234850 9.528 0.574 1.740 0.4787 0.0273 -1.3632 23249TIP3 OH234851 11.704 5.774 11.952 -0.7048 -0.4723 -0.1938 23249TIP3 H134852 11.767 5.712 11.988 0.2326 -1.2030 -2.8308 23249TIP3 H234853 11.725 5.857 11.994 1.5579 -0.8576 -0.4505 23250TIP3 OH234854 11.798 10.386 9.285 0.3726 -0.0475 0.3005 23250TIP3 H134855 11.714 10.430 9.299 0.8164 0.0731 3.3627 23250TIP3 H234856 11.846 10.444 9.226 -1.7820 -0.3387 -1.8733 23251TIP3 OH234857 3.477 9.888 9.642 0.4179 -0.0191 0.1553 23251TIP3 H134858 3.566 9.917 9.659 -0.4135 1.6300 2.0629 23251TIP3 H234859 3.469 9.891 9.546 0.9998 4.5745 0.0290 23252TIP3 OH234860 8.680 7.199 8.847 -0.0731 0.0117 0.0362 23252TIP3 H134861 8.699 7.235 8.761 2.3010 -0.7558 0.1653 23252TIP3 H234862 8.605 7.250 8.878 -1.9138 -0.6236 -2.9937 23253TIP3 OH234863 10.846 7.149 14.150 -0.2844 -0.1546 -0.0061 23253TIP3 H134864 10.836 7.057 14.175 0.5619 -0.3638 -0.4094 23253TIP3 H234865 10.910 7.148 14.079 1.3759 0.9386 1.3755 23254TIP3 OH234866 8.634 0.761 8.940 0.2617 0.3057 -1.0182 23254TIP3 H134867 8.539 0.770 8.952 -0.0352 -0.0874 -2.7964 23254TIP3 H234868 8.672 0.813 9.011 -1.2352 -1.0307 0.8837 23255TIP3 OH234869 7.413 3.904 1.360 -0.7894 0.0213 0.1445 23255TIP3 H134870 7.364 3.848 1.419 1.6841 -0.2177 2.1080 23255TIP3 H234871 7.454 3.970 1.416 -0.0745 1.1286 -1.5707 23256TIP3 OH234872 6.254 0.444 2.862 0.7698 -0.2864 -0.8720 23256TIP3 H134873 6.188 0.384 2.828 -0.2717 -0.9495 2.0561 23256TIP3 H234874 6.207 0.500 2.922 2.6438 0.0987 0.3124 23257TIP3 OH234875 5.336 5.632 5.119 -0.7717 0.1390 -0.2134 23257TIP3 H134876 5.337 5.539 5.142 0.3166 0.3799 0.7939 23257TIP3 H234877 5.353 5.633 5.025 -2.3960 -0.7282 -0.5571 23258TIP3 OH234878 10.368 10.581 9.895 -0.0061 -0.1612 -0.1833 23258TIP3 H134879 10.321 10.612 9.972 1.6416 0.9383 0.4307 23258TIP3 H234880 10.356 10.650 9.830 -1.1394 -0.9464 -0.8301 23259TIP3 OH234881 4.267 7.908 10.173 -0.2929 -1.0714 -0.1325 23259TIP3 H134882 4.295 7.997 10.197 -0.0385 -1.7296 2.2403 23259TIP3 H234883 4.178 7.920 10.140 -0.2482 0.0602 0.0988 23260TIP3 OH234884 10.915 1.504 3.097 0.2786 0.2199 -0.2029 23260TIP3 H134885 10.988 1.537 3.149 -0.3260 -0.7399 1.3647 23260TIP3 H234886 10.955 1.448 3.031 1.1024 1.8261 -1.1241 23261TIP3 OH234887 1.335 0.596 5.594 0.1106 -0.0953 -0.6806 23261TIP3 H134888 1.396 0.527 5.620 0.4151 0.5740 0.4418 23261TIP3 H234889 1.249 0.559 5.609 0.2475 -0.7177 -1.3945 23262TIP3 OH234890 9.660 9.485 13.074 -0.5954 0.1074 1.2916 23262TIP3 H134891 9.668 9.464 13.167 -1.4317 1.1391 1.6160 23262TIP3 H234892 9.699 9.572 13.066 1.9067 -0.9997 0.1542 23263TIP3 OH234893 12.009 0.919 3.499 0.5408 0.9295 -0.3956 23263TIP3 H134894 11.977 0.937 3.411 -0.9098 -0.0843 -0.1244 23263TIP3 H234895 12.035 0.827 3.496 -0.7536 0.5018 0.5376 23264TIP3 OH234896 10.540 8.078 11.589 -0.1234 0.4946 0.0701 23264TIP3 H134897 10.592 8.083 11.669 -0.7100 1.0950 0.4194 23264TIP3 H234898 10.511 7.987 11.585 -0.0119 0.4373 0.4860 23265TIP3 OH234899 3.324 6.064 13.362 0.2714 0.4882 0.4274 23265TIP3 H134900 3.283 6.096 13.282 -0.8578 0.8452 1.1330 23265TIP3 H234901 3.406 6.024 13.332 -0.7057 -0.5226 -1.0499 23266TIP3 OH234902 4.281 9.388 1.955 0.2197 0.2816 -0.1189 23266TIP3 H134903 4.204 9.342 1.921 -0.6891 2.0604 -0.6097 23266TIP3 H234904 4.346 9.319 1.969 -0.5605 -0.9712 -2.1927 23267TIP3 OH234905 6.099 1.200 10.160 0.0171 -0.1762 -0.6033 23267TIP3 H134906 6.101 1.240 10.247 -1.0524 -0.8907 -0.2175 23267TIP3 H234907 6.176 1.144 10.157 0.0938 -0.0982 -0.1387 23268TIP3 OH234908 3.045 8.666 5.255 -0.0448 -0.0388 0.4199 23268TIP3 H134909 3.049 8.751 5.299 -1.0196 -0.0113 0.4676 23268TIP3 H234910 3.137 8.641 5.245 0.2410 0.7302 0.9605 23269TIP3 OH234911 4.706 6.885 3.510 0.0987 -0.2501 0.3604 23269TIP3 H134912 4.697 6.937 3.590 1.4505 -0.3894 0.6231 23269TIP3 H234913 4.700 6.794 3.540 1.0752 -0.3157 0.3836 23270TIP3 OH234914 9.023 6.705 9.669 -0.3723 0.7512 -0.0506 23270TIP3 H134915 9.043 6.680 9.759 3.0651 1.8866 -0.3381 23270TIP3 H234916 8.981 6.628 9.631 -1.9805 0.2748 2.4708 23271TIP3 OH234917 10.228 7.254 12.824 -0.0531 0.2018 0.3455 23271TIP3 H134918 10.142 7.293 12.843 -0.0386 0.3425 0.1259 23271TIP3 H234919 10.223 7.230 12.731 -0.7808 -2.1431 0.9175 23272TIP3 OH234920 4.114 0.273 10.647 -0.8683 -0.5682 -0.7706 23272TIP3 H134921 4.110 0.183 10.614 -1.5479 -0.1422 -1.9212 23272TIP3 H234922 4.023 0.296 10.666 -0.5501 -0.5801 0.8478 23273TIP3 OH234923 8.720 2.968 11.796 -0.7636 -0.7578 0.0898 23273TIP3 H134924 8.642 2.964 11.741 -0.4705 1.5394 -0.5802 23273TIP3 H234925 8.792 2.979 11.735 -0.1430 -0.7787 0.8016 23274TIP3 OH234926 6.459 1.566 9.003 0.0975 -0.5488 0.1171 23274TIP3 H134927 6.472 1.564 8.908 3.3437 2.1336 0.2699 23274TIP3 H234928 6.370 1.599 9.015 0.2245 0.7740 -2.0693 23275TIP3 OH234929 8.935 9.180 0.404 -0.3627 -0.4131 -0.6328 23275TIP3 H134930 9.009 9.137 0.362 0.1759 0.4224 -0.5602 23275TIP3 H234931 8.861 9.162 0.346 -0.0514 -1.0117 -0.8525 23276TIP3 OH234932 1.588 8.411 1.518 1.1637 -0.3222 0.3831 23276TIP3 H134933 1.641 8.485 1.548 -0.4070 0.6414 0.8971 23276TIP3 H234934 1.498 8.438 1.533 0.4384 -1.4092 -1.6165 23277TIP3 OH234935 7.329 4.610 1.385 -0.1321 0.3384 0.5646 23277TIP3 H134936 7.266 4.639 1.319 0.4038 -0.2423 -0.2222 23277TIP3 H234937 7.306 4.518 1.401 2.0568 -0.7401 -1.6897 23278TIP3 OH234938 5.234 3.216 0.885 0.3416 0.6233 0.5242 23278TIP3 H134939 5.218 3.222 0.791 0.9696 -1.2337 0.2673 23278TIP3 H234940 5.154 3.178 0.922 0.9758 -0.9299 0.3718 23279TIP3 OH234941 1.790 6.133 1.315 0.0489 -0.1246 -0.0225 23279TIP3 H134942 1.731 6.062 1.343 -0.1665 -0.4477 -1.2114 23279TIP3 H234943 1.731 6.205 1.293 0.3000 0.6604 1.7357 23280TIP3 OH234944 5.029 4.894 1.311 0.3843 -0.0890 -0.1546 23280TIP3 H134945 5.037 4.987 1.334 -0.3737 0.1501 -0.8183 23280TIP3 H234946 5.119 4.863 1.301 0.7128 0.1708 1.6078 23281TIP3 OH234947 8.804 10.740 11.609 0.0125 0.2632 0.1312 23281TIP3 H134948 8.877 10.793 11.641 1.0102 -0.7826 -0.3393 23281TIP3 H234949 8.780 10.684 11.682 -0.6466 0.9129 0.4335 23282TIP3 OH234950 2.479 0.125 2.371 -0.2012 0.5410 0.2344 23282TIP3 H134951 2.553 0.115 2.312 0.5030 2.2032 0.7795 23282TIP3 H234952 2.407 0.151 2.314 0.0637 0.5791 -0.0848 23283TIP3 OH234953 4.806 1.542 9.348 -0.0432 -0.3127 0.1695 23283TIP3 H134954 4.894 1.516 9.320 0.1194 -0.1517 0.5325 23283TIP3 H234955 4.784 1.616 9.292 0.4420 0.2617 0.7355 23284TIP3 OH234956 3.108 6.025 11.563 0.2622 0.1255 0.8234 23284TIP3 H134957 3.093 5.958 11.496 -1.3418 1.8995 -0.7169 23284TIP3 H234958 3.199 6.013 11.590 0.8156 -0.9675 -1.3464 23285TIP3 OH234959 7.033 5.186 0.806 -0.1398 -0.1895 0.3262 23285TIP3 H134960 7.066 5.111 0.755 1.5184 1.3028 -0.9126 23285TIP3 H234961 6.957 5.217 0.756 0.0110 -0.2029 0.0848 23286TIP3 OH234962 0.047 4.221 11.695 -0.0673 -0.4898 0.0645 23286TIP3 H134963 12.228 4.184 11.658 -0.4369 0.0501 0.3164 23286TIP3 H234964 0.036 4.212 11.789 0.6421 -1.3793 0.0761 23287TIP3 OH234965 9.192 10.240 1.435 -0.3325 -0.0385 -0.4689 23287TIP3 H134966 9.134 10.167 1.418 -1.0110 0.3164 0.2479 23287TIP3 H234967 9.181 10.258 1.528 0.6967 0.2348 -0.3875 23288TIP3 OH234968 1.735 5.552 4.889 0.3876 0.4324 -0.2187 23288TIP3 H134969 1.805 5.542 4.953 -0.7159 -0.0279 0.9498 23288TIP3 H234970 1.669 5.488 4.915 -0.9263 1.5461 -0.6696 23289TIP3 OH234971 0.378 9.460 0.656 0.0717 -0.3283 -0.0794 23289TIP3 H134972 0.423 9.428 0.578 -0.1956 1.6269 -1.0965 23289TIP3 H234973 0.328 9.384 0.688 0.3422 -1.2272 -1.6906 23290TIP3 OH234974 6.925 2.825 1.151 0.1057 -0.1398 0.2293 23290TIP3 H134975 6.895 2.916 1.157 -0.0192 -0.2623 2.0724 23290TIP3 H234976 7.019 2.832 1.133 -0.0946 0.3327 -0.6662 23291TIP3 OH234977 1.918 1.485 5.476 -0.5700 -0.3339 0.3956 23291TIP3 H134978 1.938 1.485 5.569 -1.0879 2.1234 0.5872 23291TIP3 H234979 1.824 1.505 5.472 -0.9530 -2.1308 -0.6522 23292TIP3 OH234980 7.372 11.459 9.386 0.1398 -0.0579 0.8178 23292TIP3 H134981 7.395 11.473 9.294 1.4127 -0.3559 1.0618 23292TIP3 H234982 7.305 11.525 9.404 -1.2099 -0.9520 -0.6925 23293TIP3 OH234983 6.156 1.172 13.659 -0.0249 -0.3951 0.3436 23293TIP3 H134984 6.217 1.167 13.732 0.5712 -1.2027 -0.1991 23293TIP3 H234985 6.135 1.081 13.638 -1.3769 -0.1341 0.4856 23294TIP3 OH234986 11.833 0.037 3.150 -0.1037 -0.2210 0.4652 23294TIP3 H134987 11.822 0.041 3.055 -0.8536 1.3177 0.6022 23294TIP3 H234988 11.900 0.102 3.169 -0.7899 0.3003 1.1111 23295TIP3 OH234989 0.023 8.616 1.026 -0.4162 -0.3284 -0.5183 23295TIP3 H134990 0.028 8.660 1.111 -0.7816 -1.7568 0.2783 23295TIP3 H234991 0.003 8.686 0.964 1.1550 0.9638 0.3535 23296TIP3 OH234992 10.036 6.091 5.150 0.5577 0.3864 -0.7859 23296TIP3 H134993 10.003 6.161 5.095 -0.4172 0.8874 0.3945 23296TIP3 H234994 9.962 6.066 5.205 0.9331 -1.4409 -1.0247 23297TIP3 OH234995 10.523 7.799 11.556 0.4839 0.3768 0.0550 23297TIP3 H134996 10.461 7.730 11.580 0.3814 0.2778 -0.4819 23297TIP3 H234997 10.517 7.806 11.460 -1.8375 3.2752 0.2614 23298TIP3 OH234998 6.513 2.901 3.187 0.5920 -0.5200 0.2793 23298TIP3 H134999 6.607 2.891 3.173 0.7573 0.0434 0.9491 23298TIP3 H235000 6.494 2.991 3.162 -0.2970 -1.3674 -2.5197 23299TIP3 OH235001 1.664 5.844 4.044 -0.0262 -0.3543 -0.0127 23299TIP3 H135002 1.571 5.856 4.025 -0.3077 1.5089 2.2055 23299TIP3 H235003 1.700 5.933 4.046 1.1113 -0.7929 2.2385 23300TIP3 OH235004 3.944 7.450 3.144 -0.0657 0.2845 0.1628 23300TIP3 H135005 3.957 7.399 3.223 -2.5022 -1.4608 -0.4646 23300TIP3 H235006 3.895 7.392 3.085 0.9846 1.7705 -2.3483 23301TIP3 OH235007 9.189 5.726 12.227 0.0665 0.1673 0.1285 23301TIP3 H135008 9.105 5.768 12.208 0.1065 -1.3147 -4.4822 23301TIP3 H235009 9.166 5.637 12.253 0.2449 0.2955 0.7658 23302TIP3 OH235010 11.452 3.653 10.013 0.5063 -0.1658 0.0643 23302TIP3 H135011 11.491 3.739 10.000 -0.3571 0.2127 -0.0667 23302TIP3 H235012 11.498 3.617 10.089 1.2561 0.1740 -0.2196 23303TIP3 OH235013 12.155 4.476 12.947 -0.3290 0.5725 -0.0061 23303TIP3 H135014 12.083 4.425 12.984 -0.4701 0.8166 0.0600 23303TIP3 H235015 12.184 4.426 12.871 -1.1903 0.9314 -0.5842 23304TIP3 OH235016 3.483 9.276 12.222 -0.4142 0.0713 0.1578 23304TIP3 H135017 3.417 9.250 12.157 -0.2298 -0.9836 0.3718 23304TIP3 H235018 3.550 9.321 12.170 -0.3735 -0.5655 -0.3674 23305TIP3 OH235019 4.711 6.083 2.748 -0.0217 0.0077 0.3722 23305TIP3 H135020 4.683 6.158 2.801 1.1628 0.4889 0.3506 23305TIP3 H235021 4.700 6.008 2.806 -0.9748 0.2225 0.4861 23306TIP3 OH235022 11.709 5.191 12.696 -0.5481 -0.2583 0.2837 23306TIP3 H135023 11.756 5.253 12.753 -0.4437 0.1140 -0.1985 23306TIP3 H235024 11.642 5.153 12.753 -1.3860 1.1663 0.3166 23307TIP3 OH235025 5.811 11.089 9.293 0.0734 0.1331 -0.6396 23307TIP3 H135026 5.778 11.179 9.295 1.1410 0.5591 1.7975 23307TIP3 H235027 5.822 11.065 9.385 -0.5986 -2.7002 -1.1973 23308TIP3 OH235028 4.923 3.208 9.534 0.4515 0.1489 0.1894 23308TIP3 H135029 4.894 3.296 9.559 -1.9251 -0.9333 1.5868 23308TIP3 H235030 5.014 3.204 9.564 -0.0450 1.4270 2.0483 23309TIP3 OH235031 12.151 5.683 3.370 -0.7571 0.3459 -0.1680 23309TIP3 H135032 12.156 5.763 3.319 2.7011 0.6307 0.3957 23309TIP3 H235033 12.200 5.702 3.450 1.1757 -2.5841 -0.4931 23310TIP3 OH235034 10.238 4.525 1.267 -0.7878 0.4802 -0.2777 23310TIP3 H135035 10.203 4.600 1.219 0.1753 1.8259 1.0643 23310TIP3 H235036 10.241 4.553 1.358 1.2273 -0.5232 0.0234 23311TIP3 OH235037 4.919 4.721 3.641 0.1505 -0.0878 -0.3763 23311TIP3 H135038 4.981 4.710 3.570 -0.7829 -1.7130 -1.0154 23311TIP3 H235039 4.972 4.747 3.717 1.3907 -0.0796 -1.2266 23312TIP3 OH235040 5.853 2.806 3.651 -0.0023 -0.4219 -0.5726 23312TIP3 H135041 5.823 2.716 3.637 -1.5243 0.0609 -0.4872 23312TIP3 H235042 5.873 2.838 3.563 -0.1680 -0.5985 -0.6752 23313TIP3 OH235043 4.267 9.682 0.605 -0.7493 0.0380 -0.0174 23313TIP3 H135044 4.178 9.677 0.570 -0.2759 0.1127 -1.2580 23313TIP3 H235045 4.262 9.751 0.672 -1.8203 -0.5809 0.5636 23314TIP3 OH235046 0.604 8.479 1.824 0.1937 -1.0861 -0.0918 23314TIP3 H135047 0.532 8.419 1.843 1.3906 -2.9947 -1.2160 23314TIP3 H235048 0.681 8.438 1.864 0.9857 -0.0533 -0.4989 23315TIP3 OH235049 6.263 4.840 11.133 -0.1894 -0.5465 0.6209 23315TIP3 H135050 6.183 4.792 11.154 -1.8255 1.0570 -1.5092 23315TIP3 H235051 6.254 4.863 11.041 2.6980 -0.1656 0.3496 23316TIP3 OH235052 8.993 2.838 11.126 -0.1201 -0.4714 -0.2964 23316TIP3 H135053 8.989 2.758 11.072 -0.0399 -0.2736 -0.5975 23316TIP3 H235054 8.903 2.869 11.128 -0.3036 -1.0332 0.5275 23317TIP3 OH235055 5.880 11.980 11.147 0.0199 -0.5692 -0.1640 23317TIP3 H135056 5.811 11.999 11.083 0.9128 1.6531 -0.5439 23317TIP3 H235057 5.949 11.937 11.096 0.0250 -0.3725 -0.3227 23318TIP3 OH235058 8.906 10.278 13.880 0.2848 -0.4128 -0.1492 23318TIP3 H135059 8.924 10.185 13.869 0.7578 -0.7821 2.9036 23318TIP3 H235060 8.969 10.307 13.946 -0.2517 1.9547 -0.5745 23319TIP3 OH235061 10.744 3.851 13.957 -0.1919 -0.1551 0.1501 23319TIP3 H135062 10.823 3.878 14.004 -0.1946 -2.2843 1.5353 23319TIP3 H235063 10.743 3.756 13.964 -2.5776 -0.2446 -0.3450 23320TIP3 OH235064 8.037 11.677 10.209 -0.1259 0.2863 -0.0916 23320TIP3 H135065 7.944 11.656 10.210 -0.4058 1.3347 -1.0986 23320TIP3 H235066 8.051 11.718 10.123 1.0378 1.0920 0.4607 23321TIP3 OH235067 5.945 3.969 11.733 -0.5978 0.7800 -0.4118 23321TIP3 H135068 6.036 3.961 11.704 -0.6023 -0.1477 -0.2042 23321TIP3 H235069 5.934 3.897 11.796 -1.9557 -0.1446 -1.6595 23322TIP3 OH235070 7.171 5.273 12.005 -0.2470 -0.2876 -0.3244 23322TIP3 H135071 7.177 5.207 12.074 -0.1621 1.1015 1.0533 23322TIP3 H235072 7.198 5.354 12.048 1.2541 0.3666 -2.3962 23323TIP3 OH235073 11.162 6.731 4.277 -0.1563 -0.4639 -0.4612 23323TIP3 H135074 11.188 6.641 4.259 0.9437 -0.8142 2.4188 23323TIP3 H235075 11.243 6.781 4.271 -0.3017 -0.1133 0.3335 23324TIP3 OH235076 7.527 4.377 3.059 -0.6558 -0.3605 -0.3699 23324TIP3 H135077 7.525 4.305 2.996 -1.2686 -1.9095 1.3376 23324TIP3 H235078 7.436 4.404 3.068 -0.5164 0.1472 -0.4591 23325TIP3 OH235079 6.591 6.645 9.042 -0.5278 -0.4439 -0.6618 23325TIP3 H135080 6.550 6.732 9.039 -0.1095 -0.1493 1.0359 23325TIP3 H235081 6.518 6.584 9.051 -0.7113 -0.0091 1.1849 23326TIP3 OH235082 3.997 6.429 2.742 0.5862 -0.2480 0.8683 23326TIP3 H135083 4.058 6.365 2.704 0.3700 -0.2955 0.6014 23326TIP3 H235084 4.006 6.417 2.837 1.6658 0.3675 0.8665 23327TIP3 OH235085 11.825 9.738 9.472 0.0908 -0.3492 -0.1633 23327TIP3 H135086 11.853 9.710 9.559 0.3947 -0.1323 -0.1865 23327TIP3 H235087 11.904 9.777 9.433 -0.4021 0.8866 0.0120 23328TIP3 OH235088 9.810 5.059 2.334 0.2772 1.0485 1.0076 23328TIP3 H135089 9.897 5.032 2.365 0.5243 -0.0072 -0.5153 23328TIP3 H235090 9.828 5.113 2.257 -0.4050 0.8860 0.7297 23329TIP3 OH235091 10.712 12.224 11.035 -0.0147 0.5957 -0.1678 23329TIP3 H135092 10.680 12.142 11.075 0.5984 -0.2894 -1.4427 23329TIP3 H235093 10.663 0.032 11.081 0.8852 -0.3297 2.3410 23330TIP3 OH235094 11.325 2.042 0.371 -0.3252 -0.0923 -0.2902 23330TIP3 H135095 11.380 2.061 0.296 1.1163 -0.7849 0.5430 23330TIP3 H235096 11.348 1.952 0.396 -0.7139 0.1384 1.0021 23331TIP3 OH235097 0.496 11.455 2.101 -0.2860 0.4597 0.5325 23331TIP3 H135098 0.517 11.534 2.051 1.1698 1.1440 2.1179 23331TIP3 H235099 0.455 11.397 2.038 -0.7769 2.2105 -0.8480 23332TIP3 OH235100 3.627 12.000 12.134 0.4502 -0.2206 -0.2923 23332TIP3 H135101 3.659 12.086 12.106 -0.4965 0.5234 0.8581 23332TIP3 H235102 3.695 11.967 12.192 1.5908 -1.0065 -1.9730 23333TIP3 OH235103 2.035 3.573 12.158 -0.3901 0.0001 -0.5651 23333TIP3 H135104 2.095 3.511 12.116 0.9742 0.2262 0.9537 23333TIP3 H235105 1.953 3.564 12.109 0.6143 -0.9401 -2.1716 23334TIP3 OH235106 12.138 6.809 11.749 -0.6566 0.1432 -0.0018 23334TIP3 H135107 12.185 6.821 11.667 0.2614 1.1239 0.6375 23334TIP3 H235108 12.164 6.722 11.779 1.6493 1.0549 0.8487 23335TIP3 OH235109 11.632 1.831 2.290 0.0011 -1.0186 0.2259 23335TIP3 H135110 11.540 1.816 2.308 -0.4032 -2.1404 -2.3005 23335TIP3 H235111 11.634 1.906 2.231 0.3355 -2.5949 -1.9425 23336TIP3 OH235112 9.203 1.704 3.891 0.0239 -0.1882 0.1005 23336TIP3 H135113 9.256 1.636 3.850 0.1577 -0.5763 0.8860 23336TIP3 H235114 9.113 1.678 3.875 0.0714 -0.7258 0.6535 23337TIP3 OH235115 5.703 6.850 12.929 0.3260 0.4472 0.3899 23337TIP3 H135116 5.780 6.837 12.985 -0.1717 -1.2941 0.7175 23337TIP3 H235117 5.650 6.772 12.942 -0.4037 0.5595 -1.6052 23338TIP3 OH235118 9.033 10.754 0.458 -0.3267 -0.2193 0.1861 23338TIP3 H135119 9.052 10.815 0.386 -1.6362 -0.1603 -0.1341 23338TIP3 H235120 9.107 10.694 0.459 -0.4485 -0.4381 -1.4599 23339TIP3 OH235121 6.375 0.929 4.261 0.2788 -0.3581 0.1041 23339TIP3 H135122 6.295 0.977 4.241 -1.2155 -3.6804 -2.8981 23339TIP3 H235123 6.345 0.851 4.308 1.7436 -1.5549 -0.8727 23340TIP3 OH235124 1.155 3.363 12.347 0.3304 -0.1003 -0.5168 23340TIP3 H135125 1.187 3.445 12.385 0.5826 -0.3853 -0.1156 23340TIP3 H235126 1.071 3.387 12.307 0.2896 0.3029 -0.1989 23341TIP3 OH235127 10.621 11.830 4.111 0.8450 -0.2161 -0.3893 23341TIP3 H135128 10.640 11.754 4.056 1.6228 0.8149 -1.5953 23341TIP3 H235129 10.658 11.904 4.063 -0.5338 1.0320 0.3975 23342TIP3 OH235130 11.315 1.923 10.530 -0.2306 0.4543 -0.7617 23342TIP3 H135131 11.383 1.883 10.584 0.1923 1.5831 -0.4383 23342TIP3 H235132 11.281 1.851 10.477 1.1674 -0.1465 -0.8777 23343TIP3 OH235133 4.431 7.413 0.427 0.0988 0.0435 0.2616 23343TIP3 H135134 4.495 7.460 0.479 -1.5868 0.5061 2.0468 23343TIP3 H235135 4.469 7.326 0.415 1.9180 0.8898 -0.5006 23344TIP3 OH235136 11.035 7.273 9.885 0.1449 -0.6433 -1.4416 23344TIP3 H135137 11.104 7.234 9.939 1.1369 -0.9741 -2.8824 23344TIP3 H235138 11.049 7.367 9.891 -0.7428 -0.5753 0.1026 23345TIP3 OH235139 11.290 9.072 1.371 0.4146 0.0547 0.1413 23345TIP3 H135140 11.320 9.005 1.310 0.5056 0.3253 -0.1142 23345TIP3 H235141 11.220 9.031 1.420 -1.0858 0.4693 -1.5516 23346TIP3 OH235142 1.862 2.731 12.695 0.4229 0.0484 -0.0294 23346TIP3 H135143 1.904 2.711 12.612 0.7692 -1.6232 0.5032 23346TIP3 H235144 1.800 2.659 12.709 1.4455 -0.5423 1.8339 23347TIP3 OH235145 5.915 8.591 0.377 0.3203 0.4731 0.1168 23347TIP3 H135146 5.865 8.668 0.350 -0.2049 0.3776 0.8038 23347TIP3 H235147 5.925 8.600 0.471 -0.0378 -0.4661 0.2521 23348TIP3 OH235148 10.160 2.081 1.191 -0.0530 0.0311 -0.1447 23348TIP3 H135149 10.148 2.011 1.126 -0.7400 -0.3811 0.4097 23348TIP3 H235150 10.142 2.162 1.143 -0.7508 -0.2841 -0.4256 23349TIP3 OH235151 2.444 5.378 12.740 -0.5887 0.1363 -0.5194 23349TIP3 H135152 2.355 5.393 12.710 -1.1136 -0.4920 0.6334 23349TIP3 H235153 2.442 5.289 12.778 -0.5684 1.4845 3.0956 23350TIP3 OH235154 7.592 2.601 0.345 -0.0219 -0.1198 0.3158 23350TIP3 H135155 7.575 2.646 0.262 -1.6199 0.2368 0.8008 23350TIP3 H235156 7.647 2.662 0.394 -1.7401 1.1425 0.7658 23351TIP3 OH235157 7.513 9.143 4.201 -0.0565 0.2161 0.0910 23351TIP3 H135158 7.495 9.114 4.291 -0.9028 1.1927 0.2494 23351TIP3 H235159 7.605 9.119 4.187 -0.4155 -1.6433 0.5448 23352TIP3 OH235160 0.850 1.542 9.273 0.5956 0.2695 0.5713 23352TIP3 H135161 0.809 1.514 9.355 -0.7520 -0.8044 -0.4339 23352TIP3 H235162 0.780 1.588 9.226 1.5454 1.4703 0.2926 23353TIP3 OH235163 9.078 6.673 10.768 -0.0506 0.0830 0.3481 23353TIP3 H135164 9.148 6.687 10.832 -0.6099 0.1022 0.9709 23353TIP3 H235165 9.100 6.731 10.695 0.7625 -0.1638 0.3810 23354TIP3 OH235166 9.480 5.462 1.984 -0.8570 0.2923 -0.1260 23354TIP3 H135167 9.487 5.491 2.075 0.8898 -1.6703 0.4395 23354TIP3 H235168 9.388 5.436 1.975 -1.1080 0.7272 1.0015 23355TIP3 OH235169 6.938 2.620 13.153 0.1967 0.4331 -0.1638 23355TIP3 H135170 7.022 2.594 13.115 0.2296 -1.2012 0.9454 23355TIP3 H235171 6.882 2.636 13.077 1.0496 0.0034 -0.9088 23356TIP3 OH235172 6.758 0.611 13.950 0.1574 -0.1651 -0.2177 23356TIP3 H135173 6.695 0.624 14.021 -1.6936 -0.5730 -1.7086 23356TIP3 H235174 6.816 0.687 13.956 -0.2260 0.0356 1.4287 23357TIP3 OH235175 1.278 9.479 0.878 -0.1342 -0.2982 -0.3595 23357TIP3 H135176 1.265 9.450 0.788 -0.7511 -0.2950 -0.2755 23357TIP3 H235177 1.373 9.493 0.886 -0.0801 -0.2962 -1.0040 23358TIP3 OH235178 8.370 7.500 1.371 0.0492 0.0798 -0.8776 23358TIP3 H135179 8.377 7.454 1.455 1.9525 -0.4621 -1.2833 23358TIP3 H235180 8.306 7.569 1.387 -1.9256 -1.8638 0.1178 23359TIP3 OH235181 10.301 8.694 1.915 -0.1893 0.6036 0.0113 23359TIP3 H135182 10.285 8.665 2.004 3.0461 -0.4252 0.3886 23359TIP3 H235183 10.317 8.788 1.923 -0.3420 0.5929 0.4600 23360TIP3 OH235184 3.064 11.417 13.798 0.0094 0.1850 0.2018 23360TIP3 H135185 3.097 11.330 13.774 0.7816 0.3665 0.5689 23360TIP3 H235186 3.116 11.478 13.745 0.3756 0.4841 0.8937 23361TIP3 OH235187 5.871 9.080 0.737 -0.3704 -0.6864 0.2308 23361TIP3 H135188 5.936 9.136 0.780 -1.3766 1.3666 -0.7900 23361TIP3 H235189 5.915 9.050 0.657 -0.4483 0.2190 -0.1647 23362TIP3 OH235190 5.386 7.219 3.348 0.5282 -0.0744 0.1467 23362TIP3 H135191 5.335 7.140 3.331 -1.0231 0.9033 -0.0072 23362TIP3 H235192 5.343 7.286 3.294 0.2214 1.4286 2.1614 23363TIP3 OH235193 8.005 11.105 5.118 -0.1453 0.1042 -0.3494 23363TIP3 H135194 7.967 11.064 5.196 -0.9804 -0.9968 -1.2944 23363TIP3 H235195 8.090 11.062 5.108 -0.3657 -0.3175 -0.4636 23364TIP3 OH235196 11.718 4.161 10.395 -0.0926 0.1580 0.1721 23364TIP3 H135197 11.755 4.128 10.477 0.8484 -0.6596 -0.5586 23364TIP3 H235198 11.662 4.089 10.363 -0.1462 0.3186 -0.0982 23365TIP3 OH235199 8.974 2.446 10.107 -0.3129 -0.4968 -0.1825 23365TIP3 H135200 8.948 2.364 10.066 -1.1908 0.2610 -1.2107 23365TIP3 H235201 9.068 2.437 10.122 -0.3230 -1.5259 -0.6642 23366TIP3 OH235202 8.689 9.007 13.339 -0.2158 -0.2664 -0.1010 23366TIP3 H135203 8.659 9.053 13.417 -1.4559 0.3361 -0.9047 23366TIP3 H235204 8.616 8.951 13.313 0.0060 -0.1436 -1.0600 23367TIP3 OH235205 6.091 1.800 10.061 -0.6861 -0.2754 -0.2528 23367TIP3 H135206 6.177 1.759 10.052 -0.5848 -0.2269 0.4624 23367TIP3 H235207 6.032 1.741 10.015 -0.2300 -0.1407 -1.0391 23368TIP3 OH235208 11.576 7.550 3.729 -0.7040 -0.3207 -0.4096 23368TIP3 H135209 11.561 7.632 3.681 1.5610 -0.3464 -1.3158 23368TIP3 H235210 11.585 7.484 3.660 -0.1885 -0.8925 0.1930 23369TIP3 OH235211 9.902 11.204 3.408 0.5479 0.1780 0.0575 23369TIP3 H135212 9.987 11.244 3.387 1.2447 -0.9481 0.6274 23369TIP3 H235213 9.888 11.140 3.338 -0.2747 0.9730 -0.5225 23370TIP3 OH235214 2.242 11.622 3.329 0.0744 -0.1159 0.2983 23370TIP3 H135215 2.287 11.599 3.410 -1.3375 1.6846 1.6978 23370TIP3 H235216 2.297 11.691 3.290 -0.7639 1.1751 1.3412 23371TIP3 OH235217 10.385 9.722 2.177 0.2397 0.3957 0.3812 23371TIP3 H135218 10.449 9.785 2.208 0.1033 0.8601 -0.2735 23371TIP3 H235219 10.328 9.707 2.252 0.2313 1.0998 0.5195 23372TIP3 OH235220 9.750 9.907 13.492 0.2672 -0.2507 0.3472 23372TIP3 H135221 9.810 9.923 13.419 0.2363 -1.1282 0.1132 23372TIP3 H235222 9.737 9.993 13.533 0.7905 0.1364 -0.2888 23373TIP3 OH235223 0.941 9.375 2.751 0.0057 0.2044 -0.3705 23373TIP3 H135224 0.853 9.344 2.729 0.5715 -1.2729 -0.6664 23373TIP3 H235225 0.970 9.422 2.673 0.3606 -1.3326 -1.2008 23374TIP3 OH235226 4.776 10.230 4.201 0.1163 0.3240 -0.0362 23374TIP3 H135227 4.808 10.315 4.232 0.3953 0.1063 0.2748 23374TIP3 H235228 4.756 10.245 4.108 -0.0415 0.7858 0.0684 23375TIP3 OH235229 2.130 0.420 1.530 0.1957 -0.1219 0.1353 23375TIP3 H135230 2.147 0.502 1.485 -1.1529 0.6367 0.9106 23375TIP3 H235231 2.161 0.352 1.470 0.8376 0.9228 -0.7577 23376TIP3 OH235232 8.356 8.508 8.550 0.2520 0.3730 -0.0831 23376TIP3 H135233 8.304 8.460 8.614 -0.4691 0.4723 -0.5853 23376TIP3 H235234 8.306 8.587 8.532 1.4157 1.3387 0.7246 23377TIP3 OH235235 7.190 5.253 5.613 -0.7746 0.6457 0.0498 23377TIP3 H135236 7.217 5.340 5.642 -0.2704 0.5030 0.0163 23377TIP3 H235237 7.138 5.269 5.535 -0.0716 0.8712 -0.3751 23378TIP3 OH235238 4.321 10.861 13.316 -0.2139 -0.0726 -0.3908 23378TIP3 H135239 4.354 10.783 13.273 -0.1830 -0.2365 -0.0762 23378TIP3 H235240 4.300 10.922 13.245 0.2340 -0.1796 -0.6133 23379TIP3 OH235241 11.541 5.883 4.641 0.5976 0.0225 -0.1598 23379TIP3 H135242 11.550 5.978 4.633 0.8426 0.0092 -0.0625 23379TIP3 H235243 11.626 5.854 4.674 0.4363 -0.2008 0.0679 23380TIP3 OH235244 10.126 6.992 9.560 -0.5862 -0.0565 0.1849 23380TIP3 H135245 10.061 6.924 9.582 -1.6794 0.8548 -0.1548 23380TIP3 H235246 10.122 7.053 9.633 0.7849 -0.6156 0.7488 23381TIP3 OH235247 4.798 1.084 11.158 -0.2004 -0.1005 0.4214 23381TIP3 H135248 4.785 1.029 11.081 0.9246 -1.2292 0.9933 23381TIP3 H235249 4.749 1.041 11.228 -0.3431 0.3217 0.5873 23382TIP3 OH235250 4.448 11.062 2.445 0.2907 -0.0878 -0.3814 23382TIP3 H135251 4.485 11.017 2.370 2.6415 2.5310 -0.9570 23382TIP3 H235252 4.516 11.057 2.512 -1.0815 -0.9008 1.0183 23383TIP3 OH235253 11.349 3.311 3.340 -0.1324 -0.4880 0.2579 23383TIP3 H135254 11.278 3.257 3.373 -0.9759 0.4002 -0.0446 23383TIP3 H235255 11.424 3.287 3.394 -1.5857 1.4180 3.4537 23384TIP3 OH235256 8.510 0.855 11.766 -0.2089 0.0035 0.0029 23384TIP3 H135257 8.436 0.914 11.779 0.3087 0.2055 2.8078 23384TIP3 H235258 8.582 0.896 11.813 1.0268 -1.3670 -0.6091 23385TIP3 OH235259 1.238 4.650 2.417 -0.0680 0.1257 -0.0292 23385TIP3 H135260 1.273 4.596 2.488 -1.2707 -0.6202 0.0223 23385TIP3 H235261 1.307 4.650 2.350 0.2840 -0.7909 0.3210 23386TIP3 OH235262 10.772 2.997 12.280 0.5714 0.0701 -0.4807 23386TIP3 H135263 10.803 2.951 12.201 1.1268 1.5877 -1.1904 23386TIP3 H235264 10.738 3.080 12.247 -1.0468 -0.0916 0.6978 23387TIP3 OH235265 4.146 1.387 12.139 0.2928 -0.3949 0.0504 23387TIP3 H135266 4.217 1.380 12.203 0.0307 -0.4587 0.3382 23387TIP3 H235267 4.070 1.417 12.190 -0.1585 -1.3213 -0.0512 23388TIP3 OH235268 4.960 1.785 3.548 0.3872 0.2142 0.2080 23388TIP3 H135269 4.912 1.758 3.470 -0.0310 -2.2187 1.2136 23388TIP3 H235270 4.950 1.880 3.551 1.0021 0.5094 -3.0405 23389TIP3 OH235271 7.334 0.968 2.719 -0.1772 -0.5226 -0.5177 23389TIP3 H135272 7.363 0.890 2.767 -0.3503 -1.5167 -1.9433 23389TIP3 H235273 7.383 0.964 2.636 0.3521 1.3023 -0.3209 23390TIP3 OH235274 7.911 1.809 10.271 0.2072 -0.1385 0.5091 23390TIP3 H135275 7.998 1.781 10.302 0.0697 -1.0795 0.0716 23390TIP3 H235276 7.924 1.900 10.244 0.9464 -0.1159 0.9072 23391TIP3 OH235277 1.239 12.070 4.429 -0.1164 0.5409 -0.6060 23391TIP3 H135278 1.152 12.107 4.414 -0.6467 -1.2481 -2.4578 23391TIP3 H235279 1.298 12.128 4.381 -0.4590 1.0027 -0.4719 23392TIP3 OH235280 6.918 8.374 0.259 -0.3562 0.9907 0.1239 23392TIP3 H135281 6.921 8.282 0.287 -0.8488 0.6246 -0.9567 23392TIP3 H235282 6.998 8.384 0.206 -0.2374 1.2210 0.3489 23393TIP3 OH235283 4.303 7.971 10.669 -0.2498 0.5842 0.2600 23393TIP3 H135284 4.380 7.925 10.635 -1.2639 -0.8698 -0.1435 23393TIP3 H235285 4.323 7.985 10.762 -0.7654 -2.6848 0.9628 23394TIP3 OH235286 5.493 11.883 0.262 -0.1046 -0.1180 -0.3674 23394TIP3 H135287 5.556 11.920 0.199 -0.6693 3.0269 0.7095 23394TIP3 H235288 5.409 11.889 0.217 -0.1540 -0.4245 -0.3118 23395TIP3 OH235289 4.820 10.098 0.233 -0.0281 1.2199 -0.3664 23395TIP3 H135290 4.891 10.148 0.192 -1.1938 2.2420 -1.2225 23395TIP3 H235291 4.748 10.160 0.240 0.0486 1.0842 3.2622 23396TIP3 OH235292 3.150 4.837 2.926 0.5096 0.4164 0.2765 23396TIP3 H135293 3.206 4.827 2.849 -1.1719 0.2005 -0.9850 23396TIP3 H235294 3.065 4.864 2.891 -0.0226 1.4264 2.1661 23397TIP3 OH235295 1.091 8.581 2.511 -0.7151 0.0415 0.3433 23397TIP3 H135296 1.181 8.611 2.522 -0.7095 -0.5061 1.9909 23397TIP3 H235297 1.078 8.578 2.416 1.4499 -1.1828 0.0274 23398TIP3 OH235298 4.606 0.662 10.522 0.2364 0.4771 -0.6855 23398TIP3 H135299 4.642 0.582 10.483 1.0960 1.5518 -2.2338 23398TIP3 H235300 4.617 0.650 10.616 0.4677 -1.1499 -0.8836 23399TIP3 OH235301 12.087 5.661 0.258 0.9223 0.0934 -0.2612 23399TIP3 H135302 12.025 5.732 0.242 1.0390 0.4854 0.9515 23399TIP3 H235303 12.161 5.680 0.200 1.2864 1.3926 0.5915 23400TIP3 OH235304 11.476 9.287 1.930 -0.0272 0.0592 -0.2488 23400TIP3 H135305 11.391 9.258 1.897 -0.0427 -0.5296 0.2850 23400TIP3 H235306 11.528 9.207 1.935 0.3541 0.3221 0.0333 23401TIP3 OH235307 2.028 3.373 11.492 -0.1855 -0.0616 0.2243 23401TIP3 H135308 2.104 3.329 11.454 1.8819 1.4827 2.2928 23401TIP3 H235309 2.029 3.460 11.452 -0.7545 0.0300 0.4069 23402TIP3 OH235310 5.435 6.787 10.698 -0.3236 0.3555 -0.0081 23402TIP3 H135311 5.510 6.738 10.663 -0.9137 -0.3523 -0.2977 23402TIP3 H235312 5.419 6.747 10.784 0.9922 1.9537 1.0507 23403TIP3 OH235313 8.818 4.037 1.928 0.0341 -0.0223 -0.0718 23403TIP3 H135314 8.855 4.125 1.935 0.0558 -0.0466 0.1278 23403TIP3 H235315 8.886 3.979 1.962 0.6166 -0.2689 -1.5967 23404TIP3 OH235316 7.623 7.654 3.247 0.1309 0.1751 -0.2267 23404TIP3 H135317 7.647 7.588 3.312 -1.2048 -0.4744 -0.3599 23404TIP3 H235318 7.585 7.726 3.298 -0.5369 -0.1580 -0.2456 23405TIP3 OH235319 7.820 9.913 3.681 0.0613 0.7766 0.4478 23405TIP3 H135320 7.791 9.959 3.603 -2.6381 -1.7217 -0.2379 23405TIP3 H235321 7.907 9.879 3.659 -0.5551 0.2963 -1.4724 23406TIP3 OH235322 1.869 2.399 4.592 0.5428 0.1321 -0.0730 23406TIP3 H135323 1.951 2.438 4.625 0.8602 -2.0853 2.0059 23406TIP3 H235324 1.897 2.322 4.543 -0.2772 -0.8471 0.9498 23407TIP3 OH235325 0.646 1.288 1.031 -0.0509 0.1004 -0.2100 23407TIP3 H135326 0.719 1.343 1.001 -0.4127 0.4168 -0.5193 23407TIP3 H235327 0.685 1.230 1.097 0.1985 1.1808 0.6213 23408TIP3 OH235328 3.106 12.155 0.077 -0.1105 0.1420 0.1516 23408TIP3 H135329 3.019 12.152 0.039 0.4504 -1.0338 -1.1082 23408TIP3 H235330 3.163 12.182 0.005 0.8607 -1.3043 0.3530 23409TIP3 OH235331 12.181 10.306 2.411 0.1876 0.1088 1.0014 23409TIP3 H135332 0.014 10.317 2.400 0.4235 -2.0749 0.4774 23409TIP3 H235333 12.151 10.266 2.329 -1.0695 0.0683 1.4530 23410TIP3 OH235334 9.724 7.310 9.665 0.1212 -0.2987 0.0688 23410TIP3 H135335 9.758 7.244 9.725 -1.5743 1.2161 2.8871 23410TIP3 H235336 9.775 7.388 9.685 0.1039 0.0254 -1.1088 23411TIP3 OH235337 1.539 7.346 2.034 0.1145 0.9836 0.0578 23411TIP3 H135338 1.502 7.409 2.095 1.0564 1.1500 0.4832 23411TIP3 H235339 1.605 7.395 1.986 -0.3956 0.7690 -0.8802 23412TIP3 OH235340 12.071 1.456 1.694 0.4414 0.3224 -0.3446 23412TIP3 H135341 11.979 1.434 1.712 0.8162 -1.0255 0.0507 23412TIP3 H235342 12.111 1.373 1.668 1.8117 0.6512 0.6050 23413TIP3 OH235343 7.300 3.131 4.234 0.7160 -0.3965 0.1654 23413TIP3 H135344 7.281 3.100 4.322 0.7396 -0.8818 0.0059 23413TIP3 H235345 7.224 3.105 4.182 0.9715 -0.6660 -0.0833 23414TIP3 OH235346 11.683 9.138 3.449 0.4732 -0.8025 0.2671 23414TIP3 H135347 11.621 9.093 3.391 -0.3430 -0.8249 1.1243 23414TIP3 H235348 11.738 9.068 3.485 0.0332 -0.9779 0.6166 23415TIP3 OH235349 0.957 5.413 2.775 -0.0790 0.1853 0.3161 23415TIP3 H135350 0.885 5.407 2.712 0.9581 -1.1140 -0.8409 23415TIP3 H235351 1.028 5.455 2.725 0.4557 0.0150 0.9224 23416TIP3 OH235352 9.288 8.180 2.182 0.1909 0.0128 -0.2588 23416TIP3 H135353 9.260 8.170 2.273 -0.9086 -1.2442 -0.6913 23416TIP3 H235354 9.254 8.266 2.156 1.6808 0.9905 0.8696 23417TIP3 OH235355 1.218 10.225 4.517 -0.4196 -0.3065 0.1687 23417TIP3 H135356 1.149 10.161 4.501 -0.7491 0.0970 -0.0544 23417TIP3 H235357 1.242 10.256 4.429 0.8689 -1.2858 0.1431 23418TIP3 OH235358 5.342 12.235 12.080 0.2154 0.6056 0.0643 23418TIP3 H135359 5.252 12.206 12.096 0.5857 -0.4377 0.3543 23418TIP3 H235360 5.333 0.053 12.027 -0.8413 -0.2382 -1.0635 23419TIP3 OH235361 10.027 7.197 13.842 -0.1772 0.4716 0.2313 23419TIP3 H135362 10.017 7.246 13.924 -0.5529 -2.1612 1.8964 23419TIP3 H235363 9.945 7.149 13.833 0.0581 0.3321 -1.4609 23420TIP3 OH235364 4.166 3.272 2.488 -0.3110 -0.1143 0.3276 23420TIP3 H135365 4.145 3.252 2.397 0.2936 -1.4252 0.4508 23420TIP3 H235366 4.225 3.348 2.483 0.6558 -0.8894 -0.4678 23421TIP3 OH235367 2.695 5.277 13.119 -0.0363 0.1225 -0.4659 23421TIP3 H135368 2.611 5.313 13.091 -0.6847 -0.4896 0.6363 23421TIP3 H235369 2.744 5.264 13.038 -1.4014 -0.5078 -1.2135 23422TIP3 OH235370 9.270 4.399 1.337 -0.5411 0.3877 0.0057 23422TIP3 H135371 9.323 4.473 1.308 -0.9576 0.6193 -0.1791 23422TIP3 H235372 9.253 4.349 1.257 0.1058 -0.1532 0.1988 23423TIP3 OH235373 6.297 11.200 11.713 -0.4154 0.6196 -0.4333 23423TIP3 H135374 6.325 11.286 11.683 0.0380 0.2934 -0.9625 23423TIP3 H235375 6.356 11.138 11.670 -0.8009 0.0341 -0.1460 23424TIP3 OH235376 2.873 5.957 12.466 -0.1812 -0.2606 -0.1320 23424TIP3 H135377 2.830 5.904 12.533 0.2996 0.4322 0.7513 23424TIP3 H235378 2.850 6.047 12.488 3.1013 0.3279 1.5011 23425TIP3 OH235379 2.314 9.910 4.102 -0.0686 -0.2137 -0.4339 23425TIP3 H135380 2.281 9.908 4.191 0.6863 0.2435 -0.1329 23425TIP3 H235381 2.350 9.823 4.088 -1.4549 -0.7566 -0.8064 23426TIP3 OH235382 0.503 4.389 13.277 0.1474 0.2641 -0.2329 23426TIP3 H135383 0.548 4.345 13.205 -0.8403 -0.6878 -0.3012 23426TIP3 H235384 0.548 4.359 13.356 -1.4025 -2.0750 -0.1685 23427TIP3 OH235385 3.725 7.399 3.375 0.1976 -0.5993 0.0654 23427TIP3 H135386 3.673 7.386 3.455 -0.1491 1.0513 0.1366 23427TIP3 H235387 3.815 7.395 3.405 0.0748 1.7431 0.8938 23428TIP3 OH235388 5.736 10.890 12.144 0.1908 -0.3578 -0.0384 23428TIP3 H135389 5.806 10.953 12.128 0.3664 -0.7288 -0.7581 23428TIP3 H235390 5.674 10.905 12.073 0.4496 -1.2875 -0.4736 23429TIP3 OH235391 5.420 8.861 10.136 0.1185 -0.3354 -0.3673 23429TIP3 H135392 5.445 8.840 10.225 0.2264 -1.1733 -0.5875 23429TIP3 H235393 5.489 8.824 10.081 -0.9368 -1.6356 -0.9034 23430TIP3 OH235394 9.394 11.405 3.716 0.5796 -0.6016 0.1160 23430TIP3 H135395 9.484 11.438 3.724 0.3024 0.0167 0.8593 23430TIP3 H235396 9.340 11.484 3.712 -0.0501 -0.9400 1.3053 23431TIP3 OH235397 8.559 2.259 0.300 0.2915 0.1105 0.1119 23431TIP3 H135398 8.531 2.263 0.391 0.7145 -1.0080 0.3121 23431TIP3 H235399 8.602 2.173 0.292 1.4424 0.7456 -0.8005 23432TIP3 OH235400 0.981 1.107 4.325 0.3043 0.3386 0.3500 23432TIP3 H135401 0.956 1.097 4.416 -1.0354 1.2335 0.1023 23432TIP3 H235402 1.013 1.197 4.318 -0.5841 0.6176 -0.2703 23433TIP3 OH235403 7.203 0.286 13.723 0.2013 0.5934 0.1833 23433TIP3 H135404 7.203 0.326 13.636 -0.8571 1.7913 0.7055 23433TIP3 H235405 7.286 0.239 13.727 1.2455 2.2683 -0.6961 23434TIP3 OH235406 3.595 0.079 12.273 -0.1799 0.5350 -0.9967 23434TIP3 H135407 3.634 0.045 12.192 0.6814 -0.9372 -0.0111 23434TIP3 H235408 3.658 0.142 12.306 0.1248 0.1001 -0.7504 23435TIP3 OH235409 4.992 5.866 9.914 -0.9932 0.6720 -0.3899 23435TIP3 H135410 5.017 5.910 9.995 -0.1297 -2.3464 1.1281 23435TIP3 H235411 5.015 5.774 9.928 -2.4130 -0.2918 -3.4312 23436TIP3 OH235412 4.740 9.945 12.084 -0.5722 -0.2126 -0.3666 23436TIP3 H135413 4.834 9.947 12.065 -0.7702 0.0456 -1.3269 23436TIP3 H235414 4.711 9.859 12.053 -0.8663 0.1467 -1.0872 23437TIP3 OH235415 7.488 4.499 1.621 0.4097 0.5766 0.0798 23437TIP3 H135416 7.435 4.560 1.672 1.2172 2.2097 -0.9404 23437TIP3 H235417 7.462 4.514 1.530 0.0413 -1.2254 -0.1568 23438TIP3 OH235418 4.357 4.598 4.645 0.2948 -0.5373 -0.4333 23438TIP3 H135419 4.266 4.620 4.666 0.1684 -0.6855 -0.8166 23438TIP3 H235420 4.366 4.507 4.671 0.4483 -0.4059 -0.0282 23439TIP3 OH235421 4.826 9.966 10.693 -0.5058 -0.0553 -0.7615 23439TIP3 H135422 4.739 9.998 10.720 -0.6671 -0.3184 -0.9701 23439TIP3 H235423 4.809 9.880 10.654 0.1096 -1.3170 1.5136 23440TIP3 OH235424 5.611 6.859 11.065 0.5810 -0.2246 0.7695 23440TIP3 H135425 5.642 6.948 11.085 0.8724 -0.0205 -0.5066 23440TIP3 H235426 5.674 6.825 11.003 -0.8537 -0.3891 -0.6706 23441TIP3 OH235427 3.015 1.968 10.838 0.2840 0.5818 -0.0515 23441TIP3 H135428 2.929 1.998 10.868 0.2304 -0.0696 0.4899 23441TIP3 H235429 3.068 2.047 10.831 0.0555 0.8427 1.0097 23442TIP3 OH235430 11.333 10.108 2.249 0.4112 0.3355 -0.8280 23442TIP3 H135431 11.295 10.111 2.337 -0.3467 1.4820 -1.1794 23442TIP3 H235432 11.330 10.015 2.226 -0.4642 0.1621 -0.1023 23443TIP3 OH235433 9.996 0.119 4.117 0.8282 0.5193 0.3032 23443TIP3 H135434 10.041 0.035 4.104 -1.8674 -1.1100 0.6322 23443TIP3 H235435 10.041 0.180 4.059 2.7022 -1.2242 -0.1964 23444TIP3 OH235436 12.076 2.399 12.211 -0.0959 -0.5609 -0.6514 23444TIP3 H135437 12.004 2.402 12.275 0.1109 -0.8182 -0.4032 23444TIP3 H235438 12.102 2.307 12.209 1.5940 -0.1783 0.8146 23445TIP3 OH235439 6.195 8.391 9.317 -0.3574 0.1051 0.2091 23445TIP3 H135440 6.121 8.451 9.326 -1.4695 -1.2062 0.0622 23445TIP3 H235441 6.233 8.413 9.231 -2.0265 -0.7468 -0.7912 23446TIP3 OH235442 1.432 7.178 10.058 0.2072 0.6781 -0.5763 23446TIP3 H135443 1.491 7.111 10.093 -1.1431 -1.2679 -1.7818 23446TIP3 H235444 1.429 7.246 10.125 1.4072 -0.6189 0.8611 23447TIP3 OH235445 3.788 8.663 0.256 0.7121 0.6439 -0.6636 23447TIP3 H135446 3.811 8.571 0.244 2.1087 0.3340 3.0645 23447TIP3 H235447 3.693 8.663 0.267 0.6650 -0.2854 -1.0003 23448TIP3 OH235448 5.542 11.540 0.152 0.1762 0.2827 0.0020 23448TIP3 H135449 5.608 11.479 0.120 -1.2880 -2.5306 1.9222 23448TIP3 H235450 5.473 11.538 0.085 0.6909 0.9041 -0.5622 23449TIP3 OH235451 10.920 10.655 0.398 -0.0385 0.3401 0.6551 23449TIP3 H135452 10.956 10.742 0.375 0.8031 -0.9078 -3.7360 23449TIP3 H235453 10.825 10.668 0.398 0.0933 1.5217 1.5654 23450TIP3 OH235454 8.588 0.001 4.220 -0.6697 -0.8330 -0.2869 23450TIP3 H135455 8.516 12.223 4.171 -0.2150 -0.6922 -1.0700 23450TIP3 H235456 8.583 0.094 4.199 -1.2396 -0.5608 0.9205 23451TIP3 OH235457 5.651 7.813 11.933 0.2676 0.0892 -0.7746 23451TIP3 H135458 5.722 7.874 11.953 0.6065 -1.0718 1.8766 23451TIP3 H235459 5.633 7.769 12.015 -1.9008 -1.3992 -1.9602 23452TIP3 OH235460 2.311 5.619 11.371 0.3639 -0.3857 -0.3180 23452TIP3 H135461 2.387 5.573 11.336 0.3983 -1.2086 0.7945 23452TIP3 H235462 2.348 5.694 11.417 0.4495 -0.3623 -0.4249 23453TIP3 OH235463 5.912 6.458 1.959 -0.6354 0.2872 0.2440 23453TIP3 H135464 5.885 6.372 1.928 1.7701 0.0744 -1.5086 23453TIP3 H235465 5.948 6.442 2.047 -0.8126 -0.3913 0.1923 23454TIP3 OH235466 4.156 11.279 4.191 -0.2351 -0.0683 -0.6750 23454TIP3 H135467 4.189 11.278 4.282 1.1854 -3.2293 -1.0900 23454TIP3 H235468 4.229 11.315 4.141 0.7142 -2.2002 -0.9586 23455TIP3 OH235469 1.616 0.541 8.579 0.1445 -0.4736 0.6456 23455TIP3 H135470 1.577 0.621 8.615 2.1475 -0.5442 3.2678 23455TIP3 H235471 1.544 0.477 8.582 -0.8805 0.6390 0.6555 23456TIP3 OH235472 7.952 7.689 11.502 0.0384 0.4618 -0.0073 23456TIP3 H135473 7.889 7.711 11.432 -1.4507 -0.7784 0.8879 23456TIP3 H235474 8.032 7.666 11.455 -0.5801 0.7316 -1.2495 23457TIP3 OH235475 7.310 12.194 13.162 -0.5644 0.5068 0.2968 23457TIP3 H135476 7.309 0.028 13.174 1.9120 0.6516 -0.2313 23457TIP3 H235477 7.258 12.180 13.082 -0.3115 1.5005 -0.0620 23458TIP3 OH235478 0.569 12.158 11.365 -0.3188 0.8325 -0.3732 23458TIP3 H135479 0.657 12.128 11.344 -0.3712 -0.5011 1.1281 23458TIP3 H235480 0.530 12.086 11.414 -2.2234 1.4373 -0.9218 23459TIP3 OH235481 11.092 4.750 12.910 -0.1444 -0.1343 -0.4158 23459TIP3 H135482 11.144 4.735 12.989 0.0859 0.3046 -0.4803 23459TIP3 H235483 11.106 4.842 12.890 -1.9552 0.3371 0.2928 23460TIP3 OH235484 7.867 11.660 1.455 -0.4049 0.1444 -0.0757 23460TIP3 H135485 7.841 11.732 1.397 -0.4305 -1.5916 -2.3411 23460TIP3 H235486 7.795 11.596 1.447 0.6253 -1.0703 0.1402 23461TIP3 OH235487 6.778 0.944 1.578 0.1731 0.2166 -0.4278 23461TIP3 H135488 6.797 0.859 1.618 -2.6399 0.1873 1.0831 23461TIP3 H235489 6.687 0.962 1.602 -0.2906 2.2927 -3.2059 23462TIP3 OH235490 3.804 5.395 10.449 0.3576 -0.0057 -0.3536 23462TIP3 H135491 3.877 5.406 10.389 1.5179 -1.8719 0.6057 23462TIP3 H235492 3.818 5.460 10.517 1.3149 -0.5607 -0.0131 23463TIP3 OH235493 4.448 2.763 11.568 -0.4517 -0.2889 -0.3051 23463TIP3 H135494 4.454 2.710 11.648 -2.6030 0.2250 0.2502 23463TIP3 H235495 4.500 2.841 11.587 -0.6592 -0.3274 0.4690 23464TIP3 OH235496 2.635 5.902 10.364 -0.3838 -0.0237 -0.1362 23464TIP3 H135497 2.596 5.815 10.377 -0.7309 0.0143 -0.8874 23464TIP3 H235498 2.637 5.913 10.269 -0.0599 0.6699 -0.0526 23465TIP3 OH235499 10.624 9.042 13.842 -0.4314 -0.4477 -0.3091 23465TIP3 H135500 10.589 8.985 13.911 -0.6496 -0.6291 -0.5678 23465TIP3 H235501 10.547 9.066 13.790 -0.2470 -0.4212 -0.5686 23466TIP3 OH235502 9.226 3.295 11.791 0.0130 0.0272 0.5969 23466TIP3 H135503 9.239 3.202 11.769 1.6828 0.4689 -0.5495 23466TIP3 H235504 9.134 3.311 11.772 0.4120 -0.6261 -2.6412 23467TIP3 OH235505 2.849 7.268 0.125 0.9102 0.1523 -0.5299 23467TIP3 H135506 2.835 7.180 0.090 -0.0773 -0.3561 1.0555 23467TIP3 H235507 2.761 7.305 0.133 1.2188 0.7436 0.1828 23468TIP3 OH235508 10.561 1.489 10.551 -0.1214 -0.1857 0.1059 23468TIP3 H135509 10.614 1.502 10.472 0.9557 0.1190 0.8508 23468TIP3 H235510 10.613 1.529 10.621 -0.5036 -1.4746 1.1690 23469TIP3 OH235511 0.760 10.986 4.102 -0.1043 0.4222 0.0897 23469TIP3 H135512 0.796 10.912 4.053 0.9049 1.8307 -1.3657 23469TIP3 H235513 0.669 10.961 4.120 -0.3218 -0.4190 -1.9509 23470TIP3 OH235514 4.769 2.744 5.420 -0.3423 -0.3575 -0.8337 23470TIP3 H135515 4.743 2.803 5.491 3.4085 1.3054 -0.6373 23470TIP3 H235516 4.804 2.666 5.465 1.7201 0.5563 -0.7371 23471TIP3 OH235517 12.133 9.919 4.148 -0.0875 -0.3686 0.1972 23471TIP3 H135518 12.195 9.975 4.102 0.6611 0.1378 1.7582 23471TIP3 H235519 12.109 9.852 4.084 -0.8568 1.5552 -1.6747 23472TIP3 OH235520 6.588 4.355 3.217 -0.0383 0.4820 -0.1988 23472TIP3 H135521 6.517 4.404 3.175 -0.1880 1.1160 0.7564 23472TIP3 H235522 6.659 4.418 3.223 0.5726 -0.1084 -1.0175 23473TIP3 OH235523 5.844 11.915 12.955 -0.6144 -0.0403 -0.0397 23473TIP3 H135524 5.847 11.867 13.038 2.8602 2.2899 1.4049 23473TIP3 H235525 5.833 12.007 12.981 -0.2813 0.6732 -2.2086 23474TIP3 OH235526 4.831 11.403 4.195 0.4789 -0.2878 0.3091 23474TIP3 H135527 4.874 11.387 4.111 -0.0514 -1.6280 0.2662 23474TIP3 H235528 4.878 11.347 4.257 0.6750 0.4663 0.8517 23475TIP3 OH235529 5.301 0.078 4.182 0.0730 0.3832 0.1614 23475TIP3 H135530 5.335 0.001 4.228 -0.8827 -1.9642 -2.7168 23475TIP3 H235531 5.368 0.145 4.194 2.4753 -1.8766 0.2992 23476TIP3 OH235532 7.904 2.070 4.355 0.6509 -0.1214 -0.1074 23476TIP3 H135533 7.858 2.075 4.438 -2.0655 -0.8106 -1.4679 23476TIP3 H235534 7.970 2.002 4.368 -0.2405 -0.7697 1.2481 23477TIP3 OH235535 7.777 5.443 13.432 -0.2252 -0.5296 -0.3792 23477TIP3 H135536 7.812 5.355 13.418 0.2661 -0.3694 -0.2016 23477TIP3 H235537 7.731 5.464 13.351 0.9990 -0.3431 -1.0513 23478TIP3 OH235538 5.902 11.197 1.928 -0.3901 -0.5886 -0.5193 23478TIP3 H135539 5.880 11.118 1.979 -0.8647 0.3711 0.8266 23478TIP3 H235540 5.915 11.165 1.839 -3.7752 -1.8060 -0.7371 23479TIP3 OH235541 6.677 7.702 11.319 0.3685 0.3613 0.0575 23479TIP3 H135542 6.644 7.696 11.230 -2.7803 0.8336 1.0559 23479TIP3 H235543 6.741 7.773 11.317 -0.6870 1.3072 -1.5586 23480TIP3 OH235544 9.749 5.465 13.474 -0.1271 0.0322 0.7465 23480TIP3 H135545 9.721 5.508 13.555 -1.7155 1.6447 -0.5812 23480TIP3 H235546 9.712 5.377 13.480 -0.8038 0.3490 1.4762 23481TIP3 OH235547 11.683 7.858 11.735 -0.0951 -0.2579 0.0079 23481TIP3 H135548 11.643 7.773 11.719 1.5495 -1.0356 -0.2752 23481TIP3 H235549 11.776 7.845 11.715 -0.2244 2.4144 -3.1056 23482TIP3 OH235550 1.054 6.685 12.277 -0.4127 -0.5903 -0.6274 23482TIP3 H135551 0.986 6.701 12.212 0.5981 -1.8880 -2.0734 23482TIP3 H235552 1.113 6.622 12.235 1.9922 0.8873 0.3545 23483TIP3 OH235553 0.096 3.115 4.115 0.4553 0.1172 -0.2502 23483TIP3 H135554 0.114 3.035 4.163 0.6747 0.1730 -0.2358 23483TIP3 H235555 0.098 3.089 4.023 -1.6514 -0.3364 -0.2122 23484TIP3 OH235556 10.988 1.389 5.030 -0.1536 -0.4433 -0.5653 23484TIP3 H135557 10.939 1.308 5.012 -0.3163 -0.6933 0.8919 23484TIP3 H235558 11.043 1.401 4.953 0.1684 -2.1663 -0.6504 23485TIP3 OH235559 11.844 2.472 1.174 -0.1119 -0.0824 0.2175 23485TIP3 H135560 11.844 2.505 1.084 -1.8502 -0.7315 -0.0583 23485TIP3 H235561 11.754 2.483 1.203 0.2151 -0.7756 1.5530 23486TIP3 OH235562 2.146 5.111 11.002 0.1504 -0.6499 0.3624 23486TIP3 H135563 2.133 5.141 10.912 -0.2437 -0.7286 0.3904 23486TIP3 H235564 2.167 5.191 11.051 -2.1247 -0.1689 0.6802 23487TIP3 OH235565 6.128 1.297 3.985 0.7701 -0.2854 0.1400 23487TIP3 H135566 6.039 1.278 4.015 0.7650 -0.8210 -0.1993 23487TIP3 H235567 6.160 1.364 4.045 0.8035 -1.4025 1.4196 23488TIP3 OH235568 1.932 4.769 3.914 -0.0449 -0.0925 -0.2410 23488TIP3 H135569 1.994 4.717 3.965 1.1709 0.0415 -1.5191 23488TIP3 H235570 1.984 4.807 3.844 -1.5512 0.1919 -1.2592 23489TIP3 OH235571 3.876 0.820 1.516 -0.7788 -0.1921 0.4318 23489TIP3 H135572 3.925 0.783 1.590 -0.5780 -0.6995 0.0472 23489TIP3 H235573 3.788 0.833 1.550 -1.0626 -1.7644 0.3480 23490TIP3 OH235574 1.207 8.320 2.156 -0.2293 -0.2850 0.2724 23490TIP3 H135575 1.282 8.372 2.184 -0.8985 1.2252 -0.6131 23490TIP3 H235576 1.229 8.291 2.068 0.1321 -1.5707 0.7505 23491TIP3 OH235577 3.874 1.719 0.457 -0.2393 0.1322 -0.0621 23491TIP3 H135578 3.837 1.664 0.527 0.5795 -0.3545 0.0003 23491TIP3 H235579 3.929 1.659 0.407 1.4670 1.0830 0.5883 23492TIP3 OH235580 6.822 3.275 0.008 0.5755 0.3947 0.2583 23492TIP3 H135581 6.884 3.304 14.175 2.7620 -0.9097 1.6020 23492TIP3 H235582 6.834 3.181 0.013 1.2993 0.5273 3.1693 23493TIP3 OH235583 8.853 9.508 13.655 0.1712 0.1995 -0.2997 23493TIP3 H135584 8.792 9.443 13.690 1.0620 0.4204 1.8431 23493TIP3 H235585 8.916 9.456 13.605 0.2218 -0.4842 0.4404 23494TIP3 OH235586 9.627 4.603 2.451 -0.1487 0.3327 -0.1042 23494TIP3 H135587 9.617 4.531 2.513 1.2129 1.2833 1.2867 23494TIP3 H235588 9.558 4.588 2.386 -0.0479 -2.0873 0.2393 23495TIP3 OH235589 9.841 4.897 4.706 0.4158 -0.1599 -0.4420 23495TIP3 H135590 9.787 4.967 4.742 0.0093 -0.7474 0.1283 23495TIP3 H235591 9.930 4.919 4.735 0.2728 0.0515 -0.1544 23496TIP3 OH235592 9.082 10.843 1.054 0.2881 -0.3060 0.0529 23496TIP3 H135593 9.105 10.758 1.018 2.2271 0.9051 -1.8608 23496TIP3 H235594 9.030 10.885 0.986 0.8337 0.6589 0.2020 23497TIP3 OH235595 7.868 2.413 4.888 -0.2824 -0.3053 0.7348 23497TIP3 H135596 7.778 2.443 4.900 -0.1457 -0.2988 1.9048 23497TIP3 H235597 7.906 2.415 4.976 0.4419 -1.6362 0.4833 23498TIP3 OH235598 6.065 4.686 0.735 -1.1258 -0.4674 -0.5703 23498TIP3 H135599 6.089 4.603 0.693 -1.7940 -0.6556 -0.5971 23498TIP3 H235600 6.056 4.747 0.662 -0.2992 -0.2859 -0.5202 23499TIP3 OH235601 5.541 6.107 12.221 -0.2846 0.4278 -0.8793 23499TIP3 H135602 5.620 6.154 12.247 -0.2905 0.2566 -0.5472 23499TIP3 H235603 5.558 6.016 12.245 -1.3544 0.6866 1.0448 23500TIP3 OH235604 11.788 10.127 13.062 -0.2545 -0.1218 0.7785 23500TIP3 H135605 11.705 10.109 13.018 0.5677 -0.7084 -0.5915 23500TIP3 H235606 11.815 10.043 13.098 -0.1694 0.0333 1.0799 23501TIP3 OH235607 7.964 8.049 3.964 -0.3129 0.1947 -0.1646 23501TIP3 H135608 7.945 8.039 4.058 -0.0791 0.8656 -0.0424 23501TIP3 H235609 8.059 8.050 3.958 -0.3276 0.1846 -0.4078 23502TIP3 OH235610 10.782 11.747 13.461 0.3056 -0.8481 0.1054 23502TIP3 H135611 10.821 11.833 13.474 1.4724 -1.4651 0.8459 23502TIP3 H235612 10.812 11.719 13.375 -0.2597 -0.4253 -0.2323 23503TIP3 OH235613 2.740 9.708 2.980 0.2984 0.8597 0.1955 23503TIP3 H135614 2.808 9.650 2.946 0.1747 1.8390 -1.8335 23503TIP3 H235615 2.782 9.752 3.055 0.5624 -1.3806 1.4521 23504TIP3 OH235616 3.732 10.740 1.990 -0.2089 0.1024 0.0912 23504TIP3 H135617 3.812 10.759 2.038 -0.0522 -0.3306 0.0065 23504TIP3 H235618 3.759 10.736 1.899 -0.3332 -0.0153 0.0597 23505TIP3 OH235619 0.550 12.090 13.247 -0.3618 0.5727 -0.2058 23505TIP3 H135620 0.622 12.067 13.306 -1.7092 1.1717 1.7463 23505TIP3 H235621 0.478 12.034 13.274 -1.2680 1.4547 -0.7524 23506TIP3 OH235622 5.179 8.321 13.400 -0.4743 -0.2348 0.3985 23506TIP3 H135623 5.145 8.410 13.388 1.1457 0.1898 -1.8103 23506TIP3 H235624 5.154 8.275 13.319 -1.3063 -1.8445 1.5139 23507TIP3 OH235625 1.852 1.033 9.896 0.4911 0.6185 0.2425 23507TIP3 H135626 1.856 0.976 9.973 0.6123 1.3491 0.7892 23507TIP3 H235627 1.815 0.978 9.827 1.1185 -0.2831 0.6049 23508TIP3 OH235628 0.686 2.533 4.107 -0.1547 0.3724 0.1188 23508TIP3 H135629 0.702 2.486 4.189 -0.6377 -0.1971 -0.1054 23508TIP3 H235630 0.715 2.472 4.039 0.4636 0.9359 -0.1313 23509TIP3 OH235631 5.589 9.585 12.363 -0.0935 0.4191 -0.0872 23509TIP3 H135632 5.602 9.491 12.376 0.4828 0.4624 -0.3162 23509TIP3 H235633 5.629 9.603 12.278 -2.4570 0.4097 -1.2956 23510TIP3 OH235634 9.248 5.946 11.026 -0.7385 0.1946 0.5123 23510TIP3 H135635 9.187 5.876 11.003 0.9779 -1.1470 -0.1060 23510TIP3 H235636 9.192 6.012 11.068 -2.2808 -1.9930 2.1800 23511TIP3 OH235637 8.908 3.333 10.204 0.7177 0.3219 -0.3195 23511TIP3 H135638 8.865 3.417 10.185 -3.1703 -1.0072 1.5314 23511TIP3 H235639 8.936 3.340 10.295 -0.4259 -0.6136 0.1284 23512TIP3 OH235640 11.427 0.572 0.526 -0.6394 -0.0888 -0.1417 23512TIP3 H135641 11.387 0.647 0.570 -2.3722 0.5686 -2.6533 23512TIP3 H235642 11.472 0.524 0.596 -3.5454 0.6209 2.4157 23513TIP3 OH235643 2.398 9.387 11.696 0.2375 -0.0413 -0.2883 23513TIP3 H135644 2.347 9.422 11.769 0.8063 -1.8151 1.0236 23513TIP3 H235645 2.333 9.358 11.632 -0.5656 -2.9314 1.6684 23514TIP3 OH235646 10.070 6.905 8.724 0.1920 0.7131 0.4835 23514TIP3 H135647 9.981 6.940 8.722 -0.9221 -1.8480 0.1462 23514TIP3 H235648 10.126 6.979 8.704 -1.8660 2.4248 0.7276 23515TIP3 OH235649 9.968 0.757 4.310 0.5891 -0.3377 -0.0735 23515TIP3 H135650 10.024 0.712 4.373 3.1514 -0.0566 -2.0018 23515TIP3 H235651 10.029 0.798 4.249 -1.7494 0.4123 -2.0510 23516TIP3 OH235652 4.214 5.033 0.878 -0.5444 0.2220 -0.2075 23516TIP3 H135653 4.205 4.980 0.957 -1.1735 0.2590 -0.2452 23516TIP3 H235654 4.258 4.976 0.815 1.3891 0.7104 0.6452 23517TIP3 OH235655 12.042 11.114 1.869 0.1324 0.1851 0.5279 23517TIP3 H135656 11.951 11.133 1.844 0.4008 -0.4369 -1.0484 23517TIP3 H235657 12.076 11.198 1.900 -0.0622 1.2551 -1.9317 23518TIP3 OH235658 3.277 1.873 4.929 0.3469 -0.0893 0.1519 23518TIP3 H135659 3.333 1.800 4.954 1.9344 1.3345 0.9691 23518TIP3 H235660 3.204 1.870 4.991 0.0934 -1.2785 -0.1845 23519TIP3 OH235661 1.596 3.193 11.877 -0.5521 0.1030 -0.4289 23519TIP3 H135662 1.675 3.150 11.844 -0.5964 0.2610 -0.7428 23519TIP3 H235663 1.629 3.256 11.942 -0.4582 -0.1475 -0.2327 23520TIP3 OH235664 0.146 11.049 4.228 -0.1215 -0.0224 0.1526 23520TIP3 H135665 0.075 11.099 4.268 -1.0406 -1.1999 0.0233 23520TIP3 H235666 0.166 11.096 4.147 -0.6699 0.3722 0.2439 23521TIP3 OH235667 4.758 3.017 2.089 0.6463 -0.3718 0.2537 23521TIP3 H135668 4.753 2.923 2.071 -2.1472 0.3099 -4.2879 23521TIP3 H235669 4.849 3.040 2.071 0.7179 -1.8733 -1.6761 23522TIP3 OH235670 8.078 2.340 13.797 -0.9309 -0.4498 -0.4019 23522TIP3 H135671 8.139 2.405 13.761 -1.0254 -0.1098 0.0436 23522TIP3 H235672 8.113 2.256 13.768 -0.8025 -0.2028 -0.9801 23523TIP3 OH235673 7.808 12.003 1.658 -0.3920 0.0788 0.2496 23523TIP3 H135674 7.715 11.983 1.657 -0.4134 0.0173 1.6837 23523TIP3 H235675 7.851 11.919 1.671 -0.2275 0.2982 1.1981 23524TIP3 OH235676 3.963 5.322 13.135 0.1282 -0.0419 0.2346 23524TIP3 H135677 3.997 5.249 13.185 -1.5617 -0.8252 0.3030 23524TIP3 H235678 3.970 5.398 13.193 2.6807 0.0826 -0.1431 23525TIP3 OH235679 9.133 10.224 5.200 -0.2452 -1.0374 0.3002 23525TIP3 H135680 9.073 10.167 5.248 -2.6817 -0.2096 -1.5602 23525TIP3 H235681 9.078 10.267 5.134 2.2632 0.4273 -0.9919 23526TIP3 OH235682 9.744 6.616 9.095 0.3817 -0.3582 -0.5237 23526TIP3 H135683 9.826 6.620 9.046 0.7313 -1.1782 -0.0245 23526TIP3 H235684 9.753 6.683 9.163 0.8897 -0.8433 -0.1043 23527TIP3 OH235685 4.062 2.034 12.951 -0.9636 0.2437 -0.1994 23527TIP3 H135686 4.153 2.020 12.977 -1.2743 0.5632 1.1714 23527TIP3 H235687 4.050 1.980 12.873 0.9156 1.6674 -1.5607 23528TIP3 OH235688 6.278 10.704 9.652 0.0707 -0.1359 0.0286 23528TIP3 H135689 6.360 10.750 9.630 -0.1778 -0.2209 -1.1679 23528TIP3 H235690 6.283 10.622 9.603 0.3709 -1.3076 1.9158 23529TIP3 OH235691 11.192 1.718 3.671 -0.5550 0.1655 0.4393 23529TIP3 H135692 11.204 1.811 3.688 -1.7264 0.4792 -0.3035 23529TIP3 H235693 11.256 1.697 3.603 1.6342 -0.2600 2.5115 23530TIP3 OH235694 10.925 4.423 5.626 0.0646 0.0485 -0.2340 23530TIP3 H135695 10.956 4.348 5.574 -1.1833 -3.3262 3.3264 23530TIP3 H235696 10.849 4.456 5.578 0.2828 -1.3833 -1.6501 23531TIP3 OH235697 2.762 3.711 11.360 -0.1736 0.2711 0.7015 23531TIP3 H135698 2.756 3.785 11.421 -1.6622 1.3210 -0.6250 23531TIP3 H235699 2.756 3.751 11.274 0.4336 -1.3084 -0.1133 23532TIP3 OH235700 4.375 3.124 11.002 0.0490 0.9575 0.2707 23532TIP3 H135701 4.357 3.201 10.947 -0.6435 0.5144 -0.1397 23532TIP3 H235702 4.418 3.063 10.943 -1.7186 0.0264 -0.1387 23533TIP3 OH235703 10.241 2.023 13.041 -0.0456 0.3566 -0.2907 23533TIP3 H135704 10.166 2.028 13.100 0.6550 -0.1608 0.6819 23533TIP3 H235705 10.203 2.009 12.955 -1.0978 1.1159 0.0319 23534TIP3 OH235706 6.309 11.327 11.107 -0.0257 0.5503 -0.4206 23534TIP3 H135707 6.315 11.299 11.016 -0.0381 1.4926 -0.7106 23534TIP3 H235708 6.330 11.420 11.106 -0.5972 0.7013 0.4608 23535TIP3 OH235709 0.927 1.783 1.853 0.2470 -0.5574 -0.7066 23535TIP3 H135710 0.924 1.690 1.874 -0.0808 -0.3917 -0.0083 23535TIP3 H235711 0.928 1.786 1.757 -2.3386 -1.2251 -0.8234 23536TIP3 OH235712 5.957 8.755 1.983 0.6226 0.1064 0.5514 23536TIP3 H135713 6.021 8.826 1.984 0.9880 -0.2179 1.3835 23536TIP3 H235714 5.874 8.796 2.009 0.8733 0.1983 1.2227 23537TIP3 OH235715 6.438 10.779 3.383 0.1977 -0.1041 0.4630 23537TIP3 H135716 6.394 10.810 3.462 -1.5991 -0.4281 -0.3792 23537TIP3 H235717 6.412 10.687 3.376 -0.9543 0.3278 -1.3367 23538TIP3 OH235718 11.689 11.771 0.439 -0.0608 -0.3814 0.2875 23538TIP3 H135719 11.783 11.762 0.421 0.0566 -2.8917 1.6978 23538TIP3 H235720 11.656 11.822 0.365 2.0994 -1.0330 -1.2635 23539TIP3 OH235721 6.843 3.688 13.739 0.2653 -0.0533 0.0499 23539TIP3 H135722 6.760 3.708 13.696 -1.9248 -1.9848 2.9918 23539TIP3 H235723 6.859 3.763 13.796 0.1919 0.0271 -0.0354 23540TIP3 OH235724 7.258 5.541 11.329 0.5245 0.0059 0.1414 23540TIP3 H135725 7.262 5.520 11.423 -0.1542 1.1228 0.4363 23540TIP3 H235726 7.212 5.467 11.291 1.8995 -1.0706 0.4700 23541TIP3 OH235727 5.657 4.168 3.931 0.6704 0.0800 0.0874 23541TIP3 H135728 5.583 4.151 3.872 0.1449 -0.9668 1.0127 23541TIP3 H235729 5.715 4.226 3.881 -0.3015 0.1321 -1.0197 23542TIP3 OH235730 6.881 7.182 11.937 0.3929 0.3073 0.2834 23542TIP3 H135731 6.856 7.228 11.857 0.7127 0.8271 0.4721 23542TIP3 H235732 6.856 7.242 12.008 2.3849 1.0051 0.4799 23543TIP3 OH235733 11.776 10.687 1.624 0.5317 0.2959 0.0021 23543TIP3 H135734 11.775 10.726 1.537 0.2050 2.0000 0.7164 23543TIP3 H235735 11.708 10.619 1.620 -0.3733 1.1964 -0.7340 23544TIP3 OH235736 4.608 9.635 4.738 0.8398 0.0850 -0.2353 23544TIP3 H135737 4.521 9.658 4.706 1.1013 1.8931 0.2144 23544TIP3 H235738 4.593 9.610 4.830 0.8179 0.8624 -0.0125 23545TIP3 OH235739 2.245 5.013 4.712 -0.6193 0.0506 0.7274 23545TIP3 H135740 2.238 4.932 4.661 1.6520 0.4866 -0.4007 23545TIP3 H235741 2.165 5.062 4.690 -0.1084 -0.1283 -1.9132 23546TIP3 OH235742 8.888 10.853 2.847 -0.3425 -0.1424 -0.0005 23546TIP3 H135743 8.945 10.833 2.921 -1.7142 -1.7661 0.6645 23546TIP3 H235744 8.831 10.776 2.839 -2.0380 1.1635 -1.0157 23547TIP3 OH235745 5.328 0.852 10.800 -0.3938 0.0786 -0.2977 23547TIP3 H135746 5.418 0.830 10.824 -0.8125 -2.3851 -0.6925 23547TIP3 H235747 5.307 0.928 10.854 1.2432 -0.5460 1.3568 23548TIP3 OH235748 7.941 0.375 10.477 -0.2659 0.2323 0.2167 23548TIP3 H135749 7.910 0.438 10.543 -0.2515 0.1324 0.3188 23548TIP3 H235750 8.012 0.328 10.521 -2.1211 -1.8533 1.1941 23549TIP3 OH235751 3.398 10.043 9.990 -0.0433 0.7130 -0.5807 23549TIP3 H135752 3.382 9.950 10.003 2.1499 0.4351 0.7707 23549TIP3 H235753 3.368 10.085 10.071 3.2688 0.4750 0.9281 23550TIP3 OH235754 10.784 5.254 10.414 0.1235 -0.0705 -0.1798 23550TIP3 H135755 10.787 5.189 10.345 2.6662 -1.4656 1.0689 23550TIP3 H235756 10.857 5.313 10.394 -0.6977 1.0340 -0.0248 23551TIP3 OH235757 1.540 4.451 11.466 -0.0589 0.0941 -0.2950 23551TIP3 H135758 1.567 4.438 11.375 -1.9070 -0.7009 -0.7698 23551TIP3 H235759 1.585 4.382 11.515 0.4249 0.1224 -0.6954 23552TIP3 OH235760 6.621 9.880 3.304 0.0162 -0.6189 0.0323 23552TIP3 H135761 6.696 9.841 3.259 2.4079 1.3986 1.9329 23552TIP3 H235762 6.593 9.813 3.367 1.7952 -0.6373 0.8727 23553TIP3 OH235763 8.598 7.409 13.413 0.1614 -0.2493 0.3624 23553TIP3 H135764 8.558 7.460 13.343 0.2362 -2.4297 -1.3517 23553TIP3 H235765 8.691 7.407 13.391 0.0024 -2.0499 -0.2539 23554TIP3 OH235766 3.285 8.381 11.054 0.6899 0.0868 0.3239 23554TIP3 H135767 3.308 8.368 11.146 0.6186 0.1726 0.3532 23554TIP3 H235768 3.298 8.295 11.014 -0.0386 -0.1455 0.5763 23555TIP3 OH235769 11.667 7.133 11.163 1.0032 -0.2106 -0.6252 23555TIP3 H135770 11.583 7.177 11.150 0.9408 -0.2019 -0.2293 23555TIP3 H235771 11.695 7.107 11.076 -0.7258 -2.6501 -0.5833 23556TIP3 OH235772 7.121 1.052 12.711 -0.0268 0.5868 0.1822 23556TIP3 H135773 7.179 1.024 12.782 0.4111 3.0309 0.8734 23556TIP3 H235774 7.069 1.123 12.749 -0.1902 1.5710 -1.7643 23557TIP3 OH235775 8.282 1.092 13.625 0.4791 0.0312 0.5392 23557TIP3 H135776 8.260 1.047 13.707 -0.6086 -0.3387 0.0716 23557TIP3 H235777 8.262 1.028 13.557 0.6682 0.5865 -0.0489 23558TIP3 OH235778 0.916 2.390 2.804 0.0200 -0.1273 -0.7558 23558TIP3 H135779 0.836 2.338 2.814 0.1705 -0.4718 -1.3072 23558TIP3 H235780 0.935 2.422 2.892 -0.4800 -0.4060 -0.5415 23559TIP3 OH235781 12.114 1.626 1.468 -0.2764 -0.1870 0.7033 23559TIP3 H135782 12.114 1.571 1.546 0.0333 -2.3126 -0.7075 23559TIP3 H235783 12.023 1.623 1.437 -0.1761 -0.2423 0.4082 23560TIP3 OH235784 10.310 7.812 12.377 -1.1066 -0.3643 0.0197 23560TIP3 H135785 10.251 7.873 12.333 1.0853 -0.3287 -3.2064 23560TIP3 H235786 10.371 7.869 12.425 -1.0920 -0.2065 -0.1863 23561TIP3 OH235787 5.700 10.630 12.128 0.0908 0.0659 -0.6042 23561TIP3 H135788 5.754 10.702 12.159 0.2354 0.5148 -1.8277 23561TIP3 H235789 5.610 10.662 12.136 0.0547 -0.2793 0.4491 23562TIP3 OH235790 3.449 5.265 12.304 0.3547 0.4826 0.3581 23562TIP3 H135791 3.529 5.223 12.336 0.0957 -0.3505 -0.0812 23562TIP3 H235792 3.469 5.287 12.213 0.9461 2.4861 0.9236 23563TIP3 OH235793 1.638 12.059 3.339 -0.1608 -0.2074 -0.4950 23563TIP3 H135794 1.641 11.965 3.317 -2.2714 -0.5392 0.3590 23563TIP3 H235795 1.545 12.077 3.352 0.3125 1.7270 0.6018 23564TIP3 OH235796 4.300 1.834 12.716 -1.1030 -0.7862 0.0489 23564TIP3 H135797 4.362 1.902 12.743 0.6152 -2.3769 0.2840 23564TIP3 H235798 4.218 1.856 12.761 0.1035 -0.2131 2.0560 23565TIP3 OH235799 0.806 9.731 3.848 -0.1872 -0.3378 -0.2442 23565TIP3 H135800 0.848 9.815 3.868 0.6690 -0.9945 0.8386 23565TIP3 H235801 0.748 9.750 3.774 0.7504 0.9857 -0.6782 23566TIP3 OH235802 1.150 4.273 13.700 -0.1977 0.6884 -0.0991 23566TIP3 H135803 1.234 4.311 13.674 0.4796 0.1575 1.1849 23566TIP3 H235804 1.088 4.346 13.699 0.3306 1.1272 -0.8719 23567TIP3 OH235805 7.678 10.498 13.436 -0.3458 0.1057 -0.8602 23567TIP3 H135806 7.623 10.572 13.409 -1.3945 -0.6517 -0.8855 23567TIP3 H235807 7.701 10.455 13.354 0.4893 0.5381 -0.8662 23568TIP3 OH235808 12.044 6.471 4.218 0.0810 -0.6983 0.0804 23568TIP3 H135809 12.138 6.451 4.216 0.6397 1.4741 1.4899 23568TIP3 H235810 12.009 6.427 4.141 2.4404 -0.6691 -1.1131 23569TIP3 OH235811 10.189 10.369 12.075 0.1950 0.4099 -0.6255 23569TIP3 H135812 10.235 10.306 12.019 -2.2800 -2.8955 0.7518 23569TIP3 H235813 10.227 10.357 12.162 -0.2263 0.9673 -0.3546 23570TIP3 OH235814 6.772 2.074 4.971 -0.4827 -0.2942 0.6718 23570TIP3 H135815 6.778 2.165 4.999 0.9703 -1.0035 2.9245 23570TIP3 H235816 6.762 2.024 5.052 -0.1859 -2.2168 -0.4111 23571TIP3 OH235817 11.745 10.683 3.553 0.3687 0.5335 1.0500 23571TIP3 H135818 11.708 10.654 3.637 -1.9507 1.4469 0.4227 23571TIP3 H235819 11.701 10.629 3.488 1.3353 0.5875 0.3326 23572TIP3 OH235820 9.139 2.354 10.589 -0.0617 0.4421 0.1574 23572TIP3 H135821 9.214 2.337 10.532 -0.4757 -0.7199 -0.0429 23572TIP3 H235822 9.117 2.269 10.627 -1.6281 0.6622 -0.2082 23573TIP3 OH235823 2.440 11.853 11.213 -0.2138 0.7864 0.0818 23573TIP3 H135824 2.490 11.875 11.291 1.5058 -1.8994 -0.1296 23573TIP3 H235825 2.395 11.771 11.235 0.9218 -0.4623 -1.8777 23574TIP3 OH235826 8.391 8.660 1.854 -0.6866 -0.6426 -0.0081 23574TIP3 H135827 8.326 8.656 1.784 0.7716 -0.2535 -1.4653 23574TIP3 H235828 8.386 8.750 1.886 -0.9547 -0.6550 -0.0170 23575TIP3 OH235829 0.593 2.806 11.968 -0.2108 -0.3058 0.1883 23575TIP3 H135830 0.564 2.726 11.924 1.0223 -0.4641 -0.3760 23575TIP3 H235831 0.684 2.817 11.940 0.5199 -0.2006 2.3929 23576TIP3 OH235832 6.105 7.038 2.841 -0.3468 -0.0548 -0.1421 23576TIP3 H135833 6.174 7.013 2.779 -0.1146 -1.5615 0.6850 23576TIP3 H235834 6.024 7.035 2.790 0.1335 1.6237 -1.0972 23577TIP3 OH235835 10.289 4.905 14.199 -0.2602 -0.1369 -0.6124 23577TIP3 H135836 10.358 4.947 14.148 0.3824 -0.3268 0.0770 23577TIP3 H235837 10.257 4.974 0.024 0.0323 -0.3029 -0.2496 23578TIP3 OH235838 8.839 10.183 8.967 -0.3242 -0.4754 -0.2174 23578TIP3 H135839 8.813 10.264 9.011 -1.0852 -1.1595 0.6319 23578TIP3 H235840 8.803 10.190 8.879 0.5201 0.5599 -0.5006 23579TIP3 OH235841 10.993 4.058 5.123 -0.0028 -0.0361 -0.3362 23579TIP3 H135842 10.976 3.979 5.072 -1.0045 -0.3303 0.4054 23579TIP3 H235843 10.969 4.033 5.213 -1.2270 1.3588 -0.2277 23580TIP3 OH235844 5.615 10.038 12.576 -0.2090 -0.2208 -0.0307 23580TIP3 H135845 5.659 10.006 12.654 0.4133 -0.1244 -0.3363 23580TIP3 H235846 5.681 10.092 12.531 -0.8190 0.4007 -0.1971 23581TIP3 OH235847 2.666 7.289 12.219 0.1659 -0.3947 0.0281 23581TIP3 H135848 2.669 7.211 12.275 1.6648 -1.4306 -1.4045 23581TIP3 H235849 2.719 7.354 12.265 -1.8620 0.2063 1.7078 23582TIP3 OH235850 9.792 10.448 11.637 0.8135 -0.1996 -0.1703 23582TIP3 H135851 9.865 10.416 11.691 0.3890 -0.1403 0.4475 23582TIP3 H235852 9.732 10.373 11.632 0.9166 -0.2488 -0.6791 23583TIP3 OH235853 1.262 7.814 4.422 -0.2012 -0.1084 0.1311 23583TIP3 H135854 1.332 7.782 4.479 -1.5696 -2.3989 0.6426 23583TIP3 H235855 1.252 7.746 4.355 -2.4659 -0.2722 0.5621 23584TIP3 OH235856 5.509 9.741 9.411 -0.7180 0.1072 -0.1838 23584TIP3 H135857 5.414 9.748 9.421 -0.6043 0.2661 0.9643 23584TIP3 H235858 5.543 9.747 9.501 0.6427 4.2795 -0.7386 23585TIP3 OH235859 4.913 6.215 11.533 -0.0886 0.2547 -0.3016 23585TIP3 H135860 4.840 6.159 11.506 0.6809 -0.7523 -0.3459 23585TIP3 H235861 4.977 6.205 11.463 0.5943 0.1584 0.3247 23586TIP3 OH235862 3.401 9.790 0.222 -0.2723 -0.0693 0.0123 23586TIP3 H135863 3.415 9.821 0.133 1.8270 -2.3390 -0.5517 23586TIP3 H235864 3.436 9.701 0.223 0.7812 0.2198 3.3639 23587TIP3 OH235865 7.767 6.737 13.942 -0.0896 0.0568 0.5005 23587TIP3 H135866 7.781 6.753 14.036 1.4291 0.8213 0.1780 23587TIP3 H235867 7.808 6.812 13.899 -0.1693 -0.6293 -0.8097 23588TIP3 OH235868 6.709 1.301 4.901 -0.6242 -0.4760 -0.0560 23588TIP3 H135869 6.622 1.310 4.862 -0.2611 0.6164 -0.6640 23588TIP3 H235870 6.695 1.245 4.978 -1.7732 -0.6939 -0.3983 23589TIP3 OH235871 4.308 5.447 10.381 0.0605 -0.2582 -0.5401 23589TIP3 H135872 4.255 5.512 10.427 0.1386 -0.3225 -0.3577 23589TIP3 H235873 4.371 5.498 10.330 2.1289 -0.1843 1.9226 23590TIP3 OH235874 12.182 7.093 1.941 -0.2048 -0.1121 0.1115 23590TIP3 H135875 12.199 7.088 2.035 -1.6689 0.2517 0.4154 23590TIP3 H235876 12.120 7.022 1.924 0.0441 -0.1712 -0.5804 23591TIP3 OH235877 3.676 6.294 6.835 0.1209 0.0386 -0.0459 23591TIP3 H135878 3.764 6.262 6.852 0.8970 1.8048 -0.5030 23591TIP3 H235879 3.649 6.336 6.917 0.5017 1.1626 -0.4678 23592TIP3 OH235880 4.059 8.376 12.892 -0.1684 -0.1864 -0.1455 23592TIP3 H135881 4.033 8.463 12.862 0.8231 0.8272 1.7928 23592TIP3 H235882 4.154 8.381 12.901 0.1758 -2.1128 -1.8180 23593TIP3 OH235883 2.680 10.054 12.285 -0.4331 0.1823 0.3233 23593TIP3 H135884 2.606 10.089 12.334 0.1863 -0.8547 2.1012 23593TIP3 H235885 2.712 9.981 12.339 2.7278 1.4251 0.3296 23594TIP3 OH235886 6.865 0.301 11.291 -0.3744 0.0205 0.5937 23594TIP3 H135887 6.913 0.325 11.212 1.2879 -1.3356 1.1278 23594TIP3 H235888 6.781 0.347 11.284 0.8821 2.2511 -0.5234 23595TIP3 OH235889 4.974 8.710 1.978 0.3692 0.0816 -0.3051 23595TIP3 H135890 4.947 8.704 2.070 0.3745 0.0173 -0.3081 23595TIP3 H235891 4.904 8.668 1.929 0.9177 -0.9533 -0.2402 23596TIP3 OH235892 7.199 9.759 10.009 -0.0596 -0.4242 -0.2774 23596TIP3 H135893 7.275 9.711 9.977 2.4357 1.7423 1.8729 23596TIP3 H235894 7.200 9.746 10.104 -0.7235 1.8071 0.0987 23597TIP3 OH235895 7.113 12.009 9.747 0.1141 -1.1033 0.0528 23597TIP3 H135896 7.146 11.929 9.706 -0.7071 -1.0243 -0.8211 23597TIP3 H235897 7.181 12.074 9.733 0.1228 -1.2531 -0.6295 23598TIP3 OH235898 5.381 10.035 4.623 0.2345 0.0742 0.7191 23598TIP3 H135899 5.466 10.065 4.592 -0.7295 0.2188 -2.0098 23598TIP3 H235900 5.371 10.076 4.709 3.5107 -1.1600 1.8341 23599TIP3 OH235901 7.358 4.595 4.327 0.4942 0.4236 -0.0674 23599TIP3 H135902 7.262 4.606 4.328 0.6163 1.6180 1.4999 23599TIP3 H235903 7.371 4.509 4.286 -1.2409 0.2481 -0.3630 23600TIP3 OH235904 11.887 9.987 3.708 0.6547 0.5878 0.4001 23600TIP3 H135905 11.840 9.992 3.624 1.3029 -1.1577 -0.0959 23600TIP3 H235906 11.979 9.996 3.685 0.7720 1.1848 1.0639 23601TIP3 OH235907 9.134 1.343 0.515 0.3063 -0.3693 0.3889 23601TIP3 H135908 9.124 1.389 0.598 0.1958 1.2766 -0.4955 23601TIP3 H235909 9.086 1.261 0.526 -0.9700 0.5002 1.4432 23602TIP3 OH235910 3.312 0.526 4.246 -0.1632 0.0934 -0.3473 23602TIP3 H135911 3.323 0.606 4.196 1.0115 -0.1003 -0.4374 23602TIP3 H235912 3.368 0.462 4.201 0.2054 -0.3245 0.6615 23603TIP3 OH235913 2.702 2.545 0.264 0.1540 0.3544 0.3591 23603TIP3 H135914 2.624 2.499 0.235 -0.1372 1.3708 -0.5700 23603TIP3 H235915 2.766 2.476 0.281 0.1414 -0.4029 -2.1800 23604TIP3 OH235916 8.346 9.151 1.336 0.4577 -0.2838 -0.1227 23604TIP3 H135917 8.387 9.222 1.385 -0.0239 0.8094 -1.2548 23604TIP3 H235918 8.308 9.094 1.403 0.6907 0.6282 0.8041 23605TIP3 OH235919 11.831 12.128 13.190 -0.2654 1.0133 0.7718 23605TIP3 H135920 11.903 12.083 13.234 -1.7108 -0.7277 1.4722 23605TIP3 H235921 11.851 12.121 13.097 0.3408 0.3309 0.9483 23606TIP3 OH235922 1.550 4.144 1.194 -0.2303 -0.2452 -0.1526 23606TIP3 H135923 1.559 4.230 1.235 -0.4106 -0.0645 -0.4832 23606TIP3 H235924 1.637 4.124 1.160 -0.1919 -0.1845 -0.0906 23607TIP3 OH235925 2.558 1.173 12.795 0.0289 -0.0322 -0.1078 23607TIP3 H135926 2.599 1.185 12.710 -1.2488 -2.2432 -1.1332 23607TIP3 H235927 2.512 1.255 12.812 1.6219 1.0292 -0.7380 23608TIP3 OH235928 1.271 9.978 10.525 0.3670 -0.0623 0.6847 23608TIP3 H135929 1.344 9.959 10.467 0.7850 -0.3421 1.2988 23608TIP3 H235930 1.229 10.055 10.486 0.9357 0.0478 0.2826 23609TIP3 OH235931 9.742 10.073 1.063 -0.2834 -1.1595 0.3011 23609TIP3 H135932 9.678 10.144 1.061 0.1309 -0.7451 -2.4128 23609TIP3 H235933 9.770 10.068 1.154 -0.1384 2.3568 0.5730 23610TIP3 OH235934 3.780 11.688 12.593 -0.0625 -0.0991 -0.0311 23610TIP3 H135935 3.814 11.655 12.510 0.8739 -0.9156 0.6510 23610TIP3 H235936 3.853 11.737 12.631 -0.9199 1.4226 -0.2888 23611TIP3 OH235937 2.231 10.218 0.192 0.2851 0.2232 0.4268 23611TIP3 H135938 2.211 10.143 0.137 -0.1113 0.3963 0.3276 23611TIP3 H235939 2.145 10.257 0.212 0.2273 -0.9436 2.7668 23612TIP3 OH235940 9.242 2.855 10.068 -0.6123 -0.9139 -0.5094 23612TIP3 H135941 9.228 2.921 10.136 1.4325 -2.0390 1.1137 23612TIP3 H235942 9.163 2.801 10.070 -1.4501 0.2682 -0.4992 23613TIP3 OH235943 6.520 1.767 3.803 -0.0225 -0.1451 0.3695 23613TIP3 H135944 6.539 1.795 3.714 -0.4671 -0.3457 0.2117 23613TIP3 H235945 6.439 1.717 3.796 -1.1108 1.4027 1.1575 23614TIP3 OH235946 1.844 5.234 4.838 0.4290 0.4142 0.1334 23614TIP3 H135947 1.885 5.265 4.919 -1.6838 -1.7770 2.2031 23614TIP3 H235948 1.752 5.260 4.846 -0.3512 -1.9044 -0.2958 23615TIP3 OH235949 4.353 5.230 5.095 -0.3427 0.9792 -0.1807 23615TIP3 H135950 4.304 5.170 5.039 0.2945 0.5576 -0.2961 23615TIP3 H235951 4.288 5.267 5.154 -0.7275 0.1139 -0.0505 23616TIP3 OH235952 0.770 2.746 9.478 -0.4410 0.3768 0.2268 23616TIP3 H135953 0.678 2.733 9.500 -0.5553 -0.2501 -0.5558 23616TIP3 H235954 0.771 2.825 9.424 -0.6424 -0.0662 -0.4401 23617TIP3 OH235955 11.706 8.514 4.853 0.1792 0.1011 -0.1278 23617TIP3 H135956 11.751 8.514 4.768 -0.1012 -0.4075 -0.2754 23617TIP3 H235957 11.631 8.457 4.840 0.0951 0.0838 0.4455 23618TIP3 OH235958 6.424 5.879 13.738 0.4371 -0.2627 0.2026 23618TIP3 H135959 6.421 5.894 13.644 -1.4631 -0.8296 0.1276 23618TIP3 H235960 6.367 5.947 13.774 -2.4926 -2.6601 0.4849 23619TIP3 OH235961 7.996 9.152 0.452 0.3205 -0.4493 -0.4213 23619TIP3 H135962 8.007 9.241 0.485 -0.0784 -1.0209 1.4007 23619TIP3 H235963 7.902 9.137 0.456 0.4880 -1.4006 0.6813 23620TIP3 OH235964 8.534 3.924 1.070 -0.1631 0.7400 0.8295 23620TIP3 H135965 8.517 4.003 1.018 -0.8000 -0.3561 -0.7184 23620TIP3 H235966 8.447 3.887 1.086 0.1802 -0.2720 0.4653 23621TIP3 OH235967 3.934 11.538 2.209 -0.1675 0.8401 0.0387 23621TIP3 H135968 3.909 11.592 2.134 -2.1386 1.0257 0.7833 23621TIP3 H235969 3.967 11.457 2.170 -0.2945 1.2856 -1.0297 23622TIP3 OH235970 6.924 9.593 10.160 -1.1043 0.0815 0.1841 23622TIP3 H135971 6.986 9.520 10.155 -0.9693 0.1522 0.7741 23622TIP3 H235972 6.842 9.553 10.190 -1.3549 -0.0147 -0.6121 23623TIP3 OH235973 1.391 7.235 10.945 0.4593 -0.1083 -0.1506 23623TIP3 H135974 1.308 7.222 10.899 -0.5269 -0.8534 1.7326 23623TIP3 H235975 1.434 7.306 10.897 -1.1260 0.1046 -1.3348 23624TIP3 OH235976 2.637 1.876 13.209 -0.1574 0.2883 0.3292 23624TIP3 H135977 2.696 1.894 13.282 0.4436 2.9228 -0.7074 23624TIP3 H235978 2.679 1.805 13.161 2.1866 1.9680 -0.2718 23625TIP3 OH235979 0.619 5.064 13.173 0.5450 -0.6782 -0.0567 23625TIP3 H135980 0.647 5.012 13.099 1.0018 -0.0963 -0.3012 23625TIP3 H235981 0.577 5.002 13.232 -1.3174 -0.9018 -1.5191 23626TIP3 OH235982 0.951 10.905 3.233 0.4363 -0.1335 -0.2831 23626TIP3 H135983 1.040 10.893 3.266 0.3443 -0.5570 -0.1798 23626TIP3 H235984 0.948 10.996 3.203 0.1226 0.7178 2.1224 23627TIP3 OH235985 3.369 1.618 5.122 0.1340 -0.1827 0.0745 23627TIP3 H135986 3.325 1.562 5.059 0.3023 -3.0301 2.2744 23627TIP3 H235987 3.317 1.609 5.202 1.5901 0.8272 1.1828 23628TIP3 OH235988 5.786 3.528 12.314 0.2836 1.1122 0.3869 23628TIP3 H135989 5.865 3.477 12.332 0.4481 1.7149 1.4837 23628TIP3 H235990 5.760 3.502 12.226 1.3172 0.3986 0.2741 23629TIP3 OH235991 1.665 1.474 3.402 0.6164 -0.1874 0.9130 23629TIP3 H135992 1.699 1.505 3.486 -0.4516 -1.4092 1.8313 23629TIP3 H235993 1.571 1.466 3.416 0.5403 -1.3314 -0.1085 23630TIP3 OH235994 4.752 9.026 8.974 0.4761 -0.5272 0.1470 23630TIP3 H135995 4.743 9.086 8.900 1.6370 -1.5583 -0.8846 23630TIP3 H235996 4.682 8.962 8.963 -1.6569 1.2984 2.0202 23631TIP3 OH235997 11.740 0.697 3.818 0.2267 -0.1452 -0.1443 23631TIP3 H135998 11.785 0.719 3.899 -0.6322 -0.8312 0.5441 23631TIP3 H235999 11.651 0.730 3.831 0.1648 0.0118 -0.9330 23632TIP3 OH236000 5.765 2.620 3.950 -0.0820 0.2242 -0.8831 23632TIP3 H136001 5.807 2.534 3.952 1.3800 0.9168 -0.5673 23632TIP3 H236002 5.681 2.607 3.994 1.2334 -0.4801 1.5935 23633TIP3 OH236003 10.774 4.683 3.492 0.5064 -0.3012 -0.6675 23633TIP3 H136004 10.721 4.604 3.504 0.6423 -0.3002 -0.0508 23633TIP3 H236005 10.849 4.654 3.440 0.9716 -0.7651 0.2363 23634TIP3 OH236006 6.375 7.167 10.170 0.1534 -0.0718 -0.0774 23634TIP3 H136007 6.378 7.123 10.255 -1.9976 1.8706 1.1259 23634TIP3 H236008 6.323 7.246 10.186 0.0828 0.6167 -3.1199 23635TIP3 OH236009 3.910 10.508 9.429 0.4073 -0.0562 0.3854 23635TIP3 H136010 3.874 10.428 9.390 1.8774 -0.5277 -0.0920 23635TIP3 H236011 3.962 10.477 9.502 3.9401 -0.0093 -1.8764 23636TIP3 OH236012 9.506 10.251 0.003 0.0589 0.4688 0.0223 23636TIP3 H136013 9.491 10.341 14.207 1.0287 0.4568 -0.5447 23636TIP3 H236014 9.596 10.232 14.212 0.7404 0.2227 2.4713 23637TIP3 OH236015 12.051 9.196 12.476 0.9418 0.4160 -0.3590 23637TIP3 H136016 12.085 9.173 12.562 0.6201 1.8224 0.1578 23637TIP3 H236017 11.956 9.192 12.485 0.9074 0.0915 -0.8001 23638TIP3 OH236018 10.139 8.377 12.442 0.2547 0.0096 -0.1810 23638TIP3 H136019 10.204 8.311 12.421 -1.5487 -1.8564 -0.2580 23638TIP3 H236020 10.098 8.398 12.359 1.5497 2.1727 -0.3547 23639TIP3 OH236021 10.633 2.641 3.990 0.3554 -0.3953 0.5076 23639TIP3 H136022 10.716 2.637 3.943 -0.5982 1.6159 -1.5557 23639TIP3 H236023 10.570 2.673 3.925 -1.9435 -1.2980 2.1326 23640TIP3 OH236024 0.678 8.363 1.034 -0.0904 -0.4774 -0.1695 23640TIP3 H136025 0.676 8.400 1.123 -2.0690 -0.9142 0.0211 23640TIP3 H236026 0.701 8.271 1.047 -1.7101 -0.8799 0.0787 23641TIP3 OH236027 9.077 1.025 9.949 -1.2628 -0.1632 0.1827 23641TIP3 H136028 9.108 0.991 10.033 -2.3328 1.8997 1.5018 23641TIP3 H236029 9.153 1.018 9.891 0.3444 0.6747 2.0486 23642TIP3 OH236030 2.860 6.563 11.070 -0.2687 0.4414 -0.0599 23642TIP3 H136031 2.828 6.557 11.160 1.2474 1.8340 0.6186 23642TIP3 H236032 2.855 6.657 11.049 2.0817 0.5384 -0.3805 23643TIP3 OH236033 9.558 3.999 9.892 -0.0364 0.2267 0.1159 23643TIP3 H136034 9.561 4.015 9.798 -1.2790 0.1149 0.0440 23643TIP3 H236035 9.539 3.906 9.901 0.7364 0.0929 0.4967 23644TIP3 OH236036 12.037 4.792 5.145 -0.6000 0.2555 -0.0810 23644TIP3 H136037 12.066 4.733 5.215 -1.1400 2.2833 1.9536 23644TIP3 H236038 12.106 4.857 5.138 -1.0058 0.6183 -0.7928 23645TIP3 OH236039 0.957 2.151 2.571 -0.0330 -0.5197 0.0089 23645TIP3 H136040 0.998 2.235 2.548 -0.1769 -0.4493 0.0104 23645TIP3 H236041 1.012 2.086 2.528 0.0253 -0.4189 -0.0707 23646TIP3 OH236042 9.079 2.675 0.780 0.3272 -0.1903 0.3433 23646TIP3 H136043 9.142 2.614 0.743 0.9850 -0.2044 1.4304 23646TIP3 H236044 9.004 2.672 0.721 -0.4467 -3.4277 1.2991 23647TIP3 OH236045 0.227 11.595 10.172 0.3389 0.1312 -0.1544 23647TIP3 H136046 0.186 11.611 10.087 -0.0835 -0.2218 -0.0202 23647TIP3 H236047 0.266 11.679 10.196 1.7166 -0.1125 -1.3551 23648TIP3 OH236048 8.382 6.953 12.482 0.2178 0.2567 0.3935 23648TIP3 H136049 8.318 6.893 12.519 -0.5416 0.6277 -0.2845 23648TIP3 H236050 8.417 6.907 12.406 1.6251 -0.4215 1.4190 23649TIP3 OH236051 4.443 3.039 3.433 -0.0276 0.1218 0.6669 23649TIP3 H136052 4.388 2.994 3.369 -0.0963 1.2047 -0.0668 23649TIP3 H236053 4.404 3.017 3.518 1.2484 -2.9845 0.5713 23650TIP3 OH236054 4.251 5.340 8.938 0.1449 0.0725 0.1920 23650TIP3 H136055 4.280 5.355 9.028 0.4327 -0.2805 0.1619 23650TIP3 H236056 4.158 5.321 8.945 0.3312 -0.7697 0.5094 23651TIP3 OH236057 5.123 11.556 3.982 0.2734 -0.1179 0.1650 23651TIP3 H136058 5.048 11.583 3.930 0.5208 1.5646 0.6134 23651TIP3 H236059 5.197 11.605 3.946 1.0131 -1.1366 0.2449 23652TIP3 OH236060 8.681 7.831 10.916 0.0943 -0.1096 -0.1475 23652TIP3 H136061 8.694 7.776 10.839 1.5377 -1.1701 0.8251 23652TIP3 H236062 8.742 7.904 10.904 1.4273 -1.0496 0.6682 23653TIP3 OH236063 0.958 2.085 12.777 0.2740 0.9657 -0.6680 23653TIP3 H136064 0.928 2.142 12.705 -0.2558 2.9565 1.0357 23653TIP3 H236065 1.037 2.128 12.810 0.0247 0.5664 0.4892 23654TIP3 OH236066 4.481 6.607 3.476 0.1523 -0.3082 0.3636 23654TIP3 H136067 4.443 6.520 3.464 0.4127 -0.3818 0.0183 23654TIP3 H236068 4.534 6.600 3.555 -1.9006 0.2847 1.8534 23655TIP3 OH236069 8.605 8.104 3.535 0.1857 -0.4094 -0.6159 23655TIP3 H136070 8.517 8.137 3.516 0.2841 -0.6723 -1.5995 23655TIP3 H236071 8.591 8.012 3.559 -0.0889 0.2713 2.1191 23656TIP3 OH236072 8.021 12.133 1.768 0.0831 0.2924 -0.6816 23656TIP3 H136073 7.943 12.092 1.729 -0.1464 -0.3801 0.4411 23656TIP3 H236074 8.051 12.196 1.702 -1.7712 1.0218 -0.8789 23657TIP3 OH236075 4.148 5.587 1.120 0.4636 -0.0492 0.7025 23657TIP3 H136076 4.224 5.566 1.067 0.5867 1.1921 0.3384 23657TIP3 H236077 4.078 5.532 1.086 0.8234 -0.0807 0.0084 23658TIP3 OH236078 4.700 11.647 1.824 0.4091 -0.2869 -0.6444 23658TIP3 H136079 4.721 11.636 1.731 0.4916 -0.8459 -0.5647 23658TIP3 H236080 4.646 11.726 1.827 -0.8469 -1.0822 -1.3613 23659TIP3 OH236081 0.735 8.952 13.658 -0.0499 0.3703 -0.1817 23659TIP3 H136082 0.731 8.896 13.580 0.3187 0.2635 -0.1252 23659TIP3 H236083 0.801 8.911 13.713 0.7384 1.2560 -0.4438 23660TIP3 OH236084 10.655 10.795 4.412 -0.4832 -0.4422 0.0010 23660TIP3 H136085 10.676 10.706 4.384 -1.3416 -0.7665 0.3802 23660TIP3 H236086 10.612 10.834 4.336 -0.0039 -0.3047 -0.2056 23661TIP3 OH236087 8.474 0.562 10.150 0.0945 -0.0109 0.1366 23661TIP3 H136088 8.568 0.556 10.168 0.0488 0.4201 0.5222 23661TIP3 H236089 8.438 0.479 10.182 0.2008 0.2302 0.8871 23662TIP3 OH236090 5.911 4.589 12.615 -0.1438 -0.4890 0.0670 23662TIP3 H136091 5.907 4.494 12.623 -0.8203 -0.5625 -0.9324 23662TIP3 H236092 5.942 4.604 12.526 -1.0921 0.2182 -0.1574 23663TIP3 OH236093 8.022 6.749 0.779 0.1319 -0.2454 0.4559 23663TIP3 H136094 7.968 6.697 0.719 -1.7060 2.4652 -0.4133 23663TIP3 H236095 8.029 6.695 0.858 -1.6820 -1.7953 -0.3548 23664TIP3 OH236096 8.172 4.325 11.671 -0.1349 0.3808 -0.1946 23664TIP3 H136097 8.085 4.330 11.631 -1.2074 0.0555 1.9552 23664TIP3 H236098 8.174 4.397 11.734 0.5916 -0.4693 0.7950 23665TIP3 OH236099 1.279 10.154 11.757 0.8287 -0.0228 0.2661 23665TIP3 H136100 1.202 10.167 11.700 0.1214 -0.7176 1.0438 23665TIP3 H236101 1.285 10.235 11.807 0.5816 0.0194 0.2303 23666TIP3 OH236102 7.465 6.620 5.336 0.4121 0.0867 0.2357 23666TIP3 H136103 7.534 6.686 5.332 0.9147 -0.0912 3.2979 23666TIP3 H236104 7.495 6.559 5.403 -2.1139 -0.7348 0.7143 23667TIP3 OH236105 5.484 6.846 4.841 -0.1378 -0.0692 0.1124 23667TIP3 H136106 5.559 6.827 4.784 -1.0218 0.0551 -1.1349 23667TIP3 H236107 5.447 6.760 4.861 -0.6056 -0.0467 -0.6134 23668TIP3 OH236108 4.447 0.873 4.483 0.0349 0.0982 -0.4972 23668TIP3 H136109 4.505 0.835 4.416 -1.2809 -2.0177 -0.5020 23668TIP3 H236110 4.507 0.906 4.550 1.3020 -2.3766 -0.3083 23669TIP3 OH236111 4.002 1.233 8.756 0.0461 0.3769 -0.7217 23669TIP3 H136112 4.048 1.151 8.737 -1.1569 -0.3401 -0.6305 23669TIP3 H236113 3.934 1.238 8.688 -0.4474 0.8422 -0.1949 23670TIP3 OH236114 4.128 11.602 2.914 -0.3404 -0.0572 0.0251 23670TIP3 H136115 4.155 11.572 3.001 -1.1833 -2.0043 -0.3188 23670TIP3 H236116 4.137 11.524 2.859 -6.0849 -0.9869 -0.2090 23671TIP3 OH236117 9.104 8.208 9.052 0.5336 -0.0963 -0.4145 23671TIP3 H136118 9.020 8.255 9.043 0.2049 -0.8536 -1.4697 23671TIP3 H236119 9.132 8.227 9.141 -0.4268 0.7289 -0.2668 23672TIP3 OH236120 10.027 7.101 1.552 -0.8887 0.6230 -0.2405 23672TIP3 H136121 10.043 7.192 1.578 2.5074 0.1447 -0.1538 23672TIP3 H236122 10.041 7.100 1.457 0.5849 -0.0238 -0.0379 23673TIP3 OH236123 0.500 7.186 0.101 -0.1515 -0.1626 -0.2162 23673TIP3 H136124 0.494 7.091 0.117 1.2172 -0.1076 0.8692 23673TIP3 H236125 0.473 7.226 0.183 0.1050 0.3584 -0.3796 23674TIP3 OH236126 3.097 11.361 1.855 0.1384 -0.4791 0.1452 23674TIP3 H136127 3.026 11.420 1.829 -0.1226 -1.4386 -1.4430 23674TIP3 H236128 3.175 11.416 1.855 -0.0715 -0.1318 -1.5032 23675TIP3 OH236129 11.295 0.490 4.876 0.2048 0.0780 -0.0210 23675TIP3 H136130 11.205 0.492 4.908 0.1102 0.0637 -0.2811 23675TIP3 H236131 11.344 0.444 4.945 0.2977 1.3683 0.8044 23676TIP3 OH236132 12.021 3.019 12.293 0.1988 0.1602 0.7409 23676TIP3 H136133 11.996 3.111 12.303 -1.0120 -0.0041 -0.5041 23676TIP3 H236134 11.943 2.977 12.257 1.6268 -0.7863 -1.4589 23677TIP3 OH236135 6.695 2.490 4.977 0.3054 0.1784 0.3153 23677TIP3 H136136 6.707 2.500 4.883 -1.7075 -1.2916 -0.1631 23677TIP3 H236137 6.766 2.431 5.004 -0.1158 -0.7951 -0.6274 23678TIP3 OH236138 6.290 10.636 0.977 -0.3424 -0.8464 0.1548 23678TIP3 H136139 6.219 10.572 0.965 0.7382 -2.1183 0.3192 23678TIP3 H236140 6.289 10.655 1.071 -2.2879 1.3888 -0.2160 23679TIP3 OH236141 6.250 10.987 12.549 -0.0535 0.0062 0.2343 23679TIP3 H136142 6.285 11.072 12.574 -1.7282 0.7896 0.0289 23679TIP3 H236143 6.212 10.952 12.630 0.5307 -0.4973 0.2938 23680TIP3 OH236144 9.434 8.315 3.806 0.2365 0.2731 -0.1526 23680TIP3 H136145 9.377 8.243 3.832 -0.7085 1.4290 1.1151 23680TIP3 H236146 9.469 8.289 3.721 -1.3554 -0.9493 -0.4641 23681TIP3 OH236147 3.235 11.820 0.670 -0.0214 0.1905 0.3750 23681TIP3 H136148 3.194 11.822 0.584 0.3284 1.6019 0.2286 23681TIP3 H236149 3.273 11.907 0.681 -0.5766 0.2365 2.2119 23682TIP3 OH236150 0.888 6.515 4.857 -0.3679 0.2030 0.3372 23682TIP3 H136151 0.831 6.439 4.868 -0.7748 0.2268 -1.3404 23682TIP3 H236152 0.836 6.577 4.806 0.7639 0.6545 -0.3073 23683TIP3 OH236153 11.129 0.684 1.844 0.0497 0.0891 0.2866 23683TIP3 H136154 11.109 0.597 1.880 -0.4323 0.0921 0.0412 23683TIP3 H236155 11.186 0.667 1.769 -1.0543 -0.1247 -0.5325 23684TIP3 OH236156 8.430 9.670 4.087 0.4264 0.2574 -0.3001 23684TIP3 H136157 8.477 9.750 4.065 0.0674 0.8833 1.1019 23684TIP3 H236158 8.394 9.639 4.004 0.3007 1.7263 -0.8116 23685TIP3 OH236159 1.053 4.070 5.430 -0.1365 0.4863 0.0705 23685TIP3 H136160 1.125 4.078 5.367 -1.8417 -1.0808 -2.2434 23685TIP3 H236161 1.058 3.979 5.460 -1.2228 0.3266 -0.2164 23686TIP3 OH236162 2.526 6.520 0.753 0.7701 -0.1499 -0.4023 23686TIP3 H136163 2.482 6.438 0.771 0.4511 0.1360 0.1276 23686TIP3 H236164 2.599 6.523 0.814 -0.7915 1.2001 1.5079 23687TIP3 OH236165 11.959 11.839 0.078 -0.0055 -0.1037 0.6539 23687TIP3 H136166 11.944 11.760 0.129 1.4910 -0.7469 0.1503 23687TIP3 H236167 12.053 11.840 0.062 -0.3151 0.5005 -1.4053 23688TIP3 OH236168 4.276 10.180 9.942 0.1648 0.1221 -0.4768 23688TIP3 H136169 4.350 10.170 10.002 1.3130 1.1702 -1.6715 23688TIP3 H236170 4.199 10.174 9.998 1.1628 -0.2855 0.9005 23689TIP3 OH236171 10.211 8.542 9.250 0.0146 0.1179 -0.0819 23689TIP3 H136172 10.145 8.505 9.309 0.4727 -1.0161 -0.2408 23689TIP3 H236173 10.292 8.497 9.274 0.5064 0.6900 -0.6202 23690TIP3 OH236174 10.657 11.471 2.941 -0.2822 0.1379 -0.1997 23690TIP3 H136175 10.565 11.451 2.921 -0.2396 -1.7676 1.2207 23690TIP3 H236176 10.706 11.396 2.908 0.2905 -0.7489 2.3913 23691TIP3 OH236177 12.092 3.836 13.083 -0.5973 -0.2131 -0.2818 23691TIP3 H136178 12.076 3.781 13.160 1.9481 -0.6423 0.0352 23691TIP3 H236179 12.134 3.914 13.119 -0.8055 0.2795 -1.0970 23692TIP3 OH236180 10.893 4.592 9.187 -0.9099 -0.1189 0.6076 23692TIP3 H136181 10.848 4.644 9.120 3.0108 0.8229 -1.6051 23692TIP3 H236182 10.915 4.655 9.255 -1.8998 -0.3580 1.1679 23693TIP3 OH236183 2.405 10.111 1.646 -0.2545 0.5429 -0.3014 23693TIP3 H136184 2.414 10.027 1.600 0.3974 -0.0183 0.7969 23693TIP3 H236185 2.313 10.135 1.634 -0.5709 -0.5674 -0.2440 23694TIP3 OH236186 5.732 2.203 13.732 -0.5924 0.2029 0.4978 23694TIP3 H136187 5.691 2.140 13.791 0.1752 -0.5613 0.2170 23694TIP3 H236188 5.817 2.165 13.710 -0.9114 0.4027 -1.2093 23695TIP3 OH236189 7.589 9.882 11.234 -0.0984 -0.1610 0.3408 23695TIP3 H136190 7.529 9.901 11.306 -0.4717 -0.6903 0.1747 23695TIP3 H236191 7.668 9.932 11.254 -0.2570 -0.1884 1.0368 23696TIP3 OH236192 10.510 2.496 2.720 -0.2792 -0.6329 -0.1575 23696TIP3 H136193 10.509 2.587 2.690 0.8704 0.4788 2.7846 23696TIP3 H236194 10.523 2.445 2.641 -0.2345 1.7962 -1.8430 23697TIP3 OH236195 0.216 7.971 4.804 -0.5887 -0.2676 0.3292 23697TIP3 H136196 0.223 8.015 4.719 -0.3213 -1.3066 -0.1976 23697TIP3 H236197 0.286 7.906 4.803 -2.0076 -1.8775 0.3868 23698TIP3 OH236198 0.817 4.278 1.976 0.0540 0.2092 -0.1634 23698TIP3 H136199 0.859 4.327 2.046 1.3683 -1.4286 0.2628 23698TIP3 H236200 0.843 4.323 1.895 0.1184 0.9916 0.2905 23699TIP3 OH236201 7.163 11.452 1.780 0.6168 0.2731 -0.0395 23699TIP3 H136202 7.148 11.457 1.874 0.2654 -0.4025 -0.0573 23699TIP3 H236203 7.258 11.442 1.772 0.7236 0.9933 0.2069 23700TIP3 OH236204 6.807 1.785 8.969 -0.1732 -0.0088 0.0205 23700TIP3 H136205 6.784 1.785 8.876 0.8900 -1.8880 -0.3038 23700TIP3 H236206 6.752 1.853 9.008 -2.0806 -0.5039 -1.6449 23701TIP3 OH236207 3.677 9.615 1.756 -0.0825 -0.2476 0.4248 23701TIP3 H136208 3.710 9.675 1.689 -0.2356 1.0610 1.4938 23701TIP3 H236209 3.672 9.668 1.835 -2.3631 -1.0827 0.8981 23702TIP3 OH236210 8.324 3.406 2.440 -0.1464 -0.2996 0.0389 23702TIP3 H136211 8.325 3.363 2.354 -0.9104 0.5984 -0.4346 23702TIP3 H236212 8.388 3.357 2.492 -0.0307 -1.1640 -0.8889 23703TIP3 OH236213 9.233 12.181 3.996 -0.0919 -0.7124 -0.5680 23703TIP3 H136214 9.189 12.259 3.962 2.0654 0.2851 -1.2563 23703TIP3 H236215 9.224 12.188 4.091 -0.7664 -0.1431 -0.6657 23704TIP3 OH236216 4.269 2.578 5.127 0.6231 -0.5191 0.1083 23704TIP3 H136217 4.185 2.622 5.144 0.1579 -0.1883 -2.5844 23704TIP3 H236218 4.326 2.606 5.199 -0.7801 1.4705 0.5311 23705TIP3 OH236219 2.037 9.697 10.291 0.2924 0.1729 -0.2763 23705TIP3 H136220 2.022 9.609 10.328 -0.5671 -0.6410 -2.4182 23705TIP3 H236221 2.105 9.684 10.226 0.0936 1.0910 -0.6775 23706TIP3 OH236222 0.718 6.240 2.040 -0.2684 0.2000 -0.2791 23706TIP3 H136223 0.642 6.182 2.043 -0.9013 1.0450 1.5073 23706TIP3 H236224 0.772 6.213 2.115 1.6931 -0.9534 -1.9891 23707TIP3 OH236225 10.234 9.651 3.591 -0.2152 0.1330 -0.0086 23707TIP3 H136226 10.168 9.683 3.529 -0.2476 1.5510 0.7112 23707TIP3 H236227 10.296 9.723 3.598 -0.8779 0.5322 2.5351 23708TIP3 OH236228 6.625 5.699 13.959 -0.2012 0.6556 -0.1602 23708TIP3 H136229 6.648 5.766 13.894 1.2369 -0.2375 -0.6278 23708TIP3 H236230 6.549 5.654 13.921 -0.3559 1.1766 -0.4683 23709TIP3 OH236231 4.668 11.507 13.011 -0.0434 -0.2727 -0.5752 23709TIP3 H136232 4.647 11.429 13.061 -2.1299 0.1776 -0.6764 23709TIP3 H236233 4.668 11.478 12.920 1.0975 -0.5308 -0.5066 23710TIP3 OH236234 5.051 11.311 10.877 -0.3201 -0.2580 0.1659 23710TIP3 H136235 5.133 11.266 10.898 0.1084 0.7488 0.6658 23710TIP3 H236236 5.004 11.317 10.960 -1.0657 -1.1313 -0.1769 23711TIP3 OH236237 7.388 8.591 1.565 -0.0142 -0.2782 -0.3328 23711TIP3 H136238 7.326 8.578 1.637 -0.0035 -0.2627 -0.3208 23711TIP3 H236239 7.411 8.502 1.538 0.0321 -0.2845 -0.2735 23712TIP3 OH236240 10.777 7.651 12.005 -0.1730 0.1921 -0.6714 23712TIP3 H136241 10.844 7.583 12.016 1.3123 1.5626 -0.7722 23712TIP3 H236242 10.698 7.604 11.979 0.8802 -1.4558 -1.0184 23713TIP3 OH236243 8.653 8.185 13.299 -0.6959 0.0583 -0.6631 23713TIP3 H136244 8.719 8.163 13.365 -0.9965 0.3845 -0.2535 23713TIP3 H236245 8.647 8.106 13.245 0.5237 0.2600 -1.1278 23714TIP3 OH236246 8.321 8.469 10.467 -0.2479 0.1646 -0.1000 23714TIP3 H136247 8.406 8.488 10.505 1.7266 -0.9310 -3.5255 23714TIP3 H236248 8.320 8.374 10.456 -1.9270 0.1510 -0.2295 23715TIP3 OH236249 11.168 3.252 4.494 0.1480 0.0221 -0.3680 23715TIP3 H136250 11.080 3.249 4.456 -0.1557 -0.2466 0.3396 23715TIP3 H236251 11.179 3.343 4.520 0.3456 0.2007 -1.0598 23716TIP3 OH236252 7.530 0.569 10.298 0.0988 -0.5185 -0.4164 23716TIP3 H136253 7.554 0.550 10.207 0.5503 -1.4106 -0.1177 23716TIP3 H236254 7.581 0.647 10.320 0.9884 -1.0571 -0.5275 23717TIP3 OH236255 5.521 10.484 10.803 0.4152 0.4983 -0.6401 23717TIP3 H136256 5.562 10.404 10.770 -1.6229 -2.1922 2.6470 23717TIP3 H236257 5.576 10.511 10.876 -1.1254 -0.5428 0.9812 23718TIP3 OH236258 6.910 1.653 9.214 -0.0123 0.1636 0.2669 23718TIP3 H136259 6.878 1.563 9.211 0.2388 0.0507 0.7902 23718TIP3 H236260 6.862 1.698 9.144 -0.9422 -0.1247 0.6943 23719TIP3 OH236261 6.470 8.654 9.818 0.3625 0.2321 -0.1454 23719TIP3 H136262 6.477 8.563 9.789 0.6194 -0.2979 1.5069 23719TIP3 H236263 6.397 8.689 9.767 0.1737 -0.9319 -0.7106 23720TIP3 OH236264 8.415 11.035 1.206 0.1455 0.3947 0.4011 23720TIP3 H136265 8.480 10.969 1.184 -0.1928 -0.1351 0.9467 23720TIP3 H236266 8.418 11.097 1.133 -0.1435 -0.6862 -0.5722 23721TIP3 OH236267 4.556 6.651 10.083 -0.2204 0.1498 -0.1878 23721TIP3 H136268 4.587 6.741 10.083 1.7992 -0.4030 2.8607 23721TIP3 H236269 4.568 6.621 9.993 0.8467 2.3452 -0.8358 23722TIP3 OH236270 5.652 2.018 1.803 -0.0508 -0.0795 0.0103 23722TIP3 H136271 5.586 2.087 1.796 -0.3459 -0.2515 0.8608 23722TIP3 H236272 5.665 2.007 1.898 -1.1680 -2.2486 -0.0094 23723TIP3 OH236273 0.963 10.901 11.534 0.7946 -0.2591 -0.2370 23723TIP3 H136274 1.046 10.927 11.574 0.6144 -1.9094 1.3698 23723TIP3 H236275 0.903 10.973 11.554 1.0638 -0.4452 1.4429 23724TIP3 OH236276 7.552 9.082 3.384 -0.1843 0.1378 -0.1434 23724TIP3 H136277 7.607 9.136 3.441 -2.0838 2.2157 -0.1539 23724TIP3 H236278 7.542 8.999 3.432 1.7779 0.1904 0.4571 23725TIP3 OH236279 5.246 5.885 1.019 0.2720 -0.5521 -0.2661 23725TIP3 H136280 5.241 5.875 1.114 -1.3088 -0.9743 -0.3650 23725TIP3 H236281 5.325 5.937 1.005 1.5370 -1.9871 1.1475 23726TIP3 OH236282 4.844 6.732 3.157 -0.3371 0.9141 -0.7230 23726TIP3 H136283 4.818 6.648 3.196 0.5715 -0.2017 -2.4119 23726TIP3 H236284 4.765 6.765 3.115 -0.5842 0.6923 -0.4377 23727TIP3 OH236285 6.726 4.141 10.798 0.1670 -0.1865 -0.5329 23727TIP3 H136286 6.694 4.055 10.823 -1.7351 0.4391 -0.6507 23727TIP3 H236287 6.664 4.171 10.732 1.7055 0.6377 -1.6525 23728TIP3 OH236288 3.914 5.691 12.305 -0.0860 0.4833 0.1649 23728TIP3 H136289 3.956 5.777 12.314 1.0411 -0.1344 1.1907 23728TIP3 H236290 3.889 5.686 12.213 0.2346 1.7251 -0.0107 23729TIP3 OH236291 3.091 11.175 0.021 -0.3534 0.3840 -0.1121 23729TIP3 H136292 3.145 11.253 0.021 2.1937 -1.1216 -3.4812 23729TIP3 H236293 3.018 11.196 14.196 0.2242 0.3450 -0.8616 23730TIP3 OH236294 4.102 8.425 0.222 0.3163 0.1818 -0.4382 23730TIP3 H136295 4.009 8.410 0.239 0.1776 0.8728 -0.5885 23730TIP3 H236296 4.145 8.345 0.255 -0.2024 0.3618 0.7164 23731TIP3 OH236297 5.725 6.940 3.411 -0.4265 0.1116 0.1010 23731TIP3 H136298 5.775 6.985 3.343 0.0424 0.2947 0.5638 23731TIP3 H236299 5.714 7.004 3.481 -0.7700 -0.1260 0.2710 23732TIP3 OH236300 6.882 10.024 8.751 -0.2527 -0.4844 0.5129 23732TIP3 H136301 6.871 9.958 8.820 0.3495 -0.2471 0.8454 23732TIP3 H236302 6.973 10.015 8.724 -0.3600 -0.2568 0.0747 23733TIP3 OH236303 4.075 10.738 1.843 -0.3182 0.0728 -0.1762 23733TIP3 H136304 4.147 10.800 1.833 -0.6411 0.5149 0.1457 23733TIP3 H236305 4.036 10.732 1.755 -0.9493 1.1765 0.0052 23734TIP3 OH236306 9.681 8.908 12.540 -0.0134 0.5278 0.5577 23734TIP3 H136307 9.596 8.869 12.562 0.2620 -1.0709 -0.9951 23734TIP3 H236308 9.745 8.839 12.559 0.7735 1.1112 0.1234 23735TIP3 OH236309 4.078 7.808 12.972 -0.1217 -0.9219 0.1244 23735TIP3 H136310 4.043 7.829 13.058 -2.4007 -2.9846 -0.1783 23735TIP3 H236311 4.124 7.725 12.984 2.6502 0.4891 -0.0331 23736TIP3 OH236312 9.353 8.912 9.041 0.1134 0.3310 -0.0525 23736TIP3 H136313 9.440 8.913 9.081 0.0666 1.6741 0.0358 23736TIP3 H236314 9.307 8.985 9.081 0.0990 1.8255 -2.5813 23737TIP3 OH236315 4.474 1.789 9.169 0.6584 0.4538 -0.0469 23737TIP3 H136316 4.512 1.877 9.166 -1.3498 1.3908 0.7682 23737TIP3 H236317 4.509 1.750 9.249 1.2622 0.6410 -0.2142 23738TIP3 OH236318 7.022 8.648 9.005 0.0454 0.0774 -0.3983 23738TIP3 H136319 6.944 8.640 8.950 0.1884 0.1286 -0.6059 23738TIP3 H236320 7.054 8.736 8.988 -1.5143 1.1886 1.8570 23739TIP3 OH236321 3.081 1.383 10.169 -0.6914 0.1920 -0.1958 23739TIP3 H136322 3.073 1.407 10.262 -1.9556 -1.8998 0.2878 23739TIP3 H236323 3.169 1.346 10.161 -0.6618 0.1693 0.2189 23740TIP3 OH236324 3.824 2.157 12.838 0.1885 0.0300 0.7276 23740TIP3 H136325 3.883 2.099 12.886 -1.3763 -1.1637 1.3082 23740TIP3 H236326 3.800 2.107 12.760 0.4380 0.7704 0.1645 23741TIP3 OH236327 8.629 7.447 13.976 -0.4728 -0.6607 -0.2589 23741TIP3 H136328 8.622 7.542 13.977 0.9203 -0.5441 0.3215 23741TIP3 H236329 8.543 7.417 13.946 -1.2697 0.7285 0.5596 23742TIP3 OH236330 10.720 1.623 12.613 -0.6159 0.4081 1.0948 23742TIP3 H136331 10.771 1.681 12.669 0.4973 -0.5617 1.1228 23742TIP3 H236332 10.666 1.682 12.560 0.5652 1.4815 1.0394 23743TIP3 OH236333 11.412 0.080 1.610 -0.1216 -0.3675 0.2068 23743TIP3 H136334 11.362 0.022 1.552 1.9491 0.4242 -2.6143 23743TIP3 H236335 11.351 0.151 1.630 -1.2940 -1.2870 0.0348 23744TIP3 OH236336 7.531 9.560 4.467 -0.5262 -0.4777 0.3414 23744TIP3 H136337 7.466 9.514 4.414 -0.8037 0.5975 -0.2948 23744TIP3 H236338 7.478 9.615 4.526 -0.2091 0.2947 -0.0791 23745TIP3 OH236339 9.714 0.859 2.800 -0.3851 -0.3685 0.5346 23745TIP3 H136340 9.711 0.778 2.851 0.4900 -1.7272 -1.4505 23745TIP3 H236341 9.648 0.846 2.732 -0.1158 0.5269 0.0963 23746TIP3 OH236342 3.615 1.944 1.361 -0.2461 0.6301 -0.2222 23746TIP3 H136343 3.578 2.009 1.421 0.8445 -0.0520 1.2259 23746TIP3 H236344 3.692 1.987 1.324 0.7219 0.0436 1.0602 23747TIP3 OH236345 7.486 4.268 10.877 -0.0567 -0.6996 -0.0649 23747TIP3 H136346 7.427 4.268 10.953 0.6385 2.2705 0.6101 23747TIP3 H236347 7.428 4.260 10.802 -0.7734 -3.6147 0.6810 23748TIP3 OH236348 8.949 7.263 10.664 1.0551 0.2869 0.3858 23748TIP3 H136349 9.044 7.275 10.668 1.1264 1.4977 -2.4528 23748TIP3 H236350 8.929 7.203 10.736 4.0678 -0.6986 0.5405 23749TIP3 OH236351 4.743 11.708 2.501 -0.2101 0.0530 -0.0130 23749TIP3 H136352 4.801 11.780 2.476 -0.2094 0.3402 0.7745 23749TIP3 H236353 4.803 11.636 2.522 -0.2253 -1.4194 -4.0948 23750TIP3 OH236354 2.933 12.007 1.335 0.8454 -0.2407 -0.3345 23750TIP3 H136355 2.894 11.944 1.274 0.2299 -0.1760 -0.0067 23750TIP3 H236356 3.007 11.960 1.373 0.8434 -0.5048 -0.6537 23751TIP3 OH236357 4.625 5.337 1.850 -0.0793 0.0434 -0.4710 23751TIP3 H136358 4.532 5.333 1.826 -0.0617 0.3979 -0.6035 23751TIP3 H236359 4.625 5.364 1.941 -0.0561 2.4642 -1.1273 23752TIP3 OH236360 8.483 10.527 2.699 -0.0302 -0.5517 0.0212 23752TIP3 H136361 8.429 10.452 2.674 -1.8283 0.7696 -0.2318 23752TIP3 H236362 8.433 10.604 2.671 2.9208 0.7710 -2.1959 23753TIP3 OH236363 3.947 11.457 5.321 -0.0671 0.2914 0.0994 23753TIP3 H136364 3.972 11.427 5.409 -1.0388 -0.2257 0.2060 23753TIP3 H236365 3.922 11.377 5.274 -2.2254 0.8326 0.2367 23754TIP3 OH236366 0.096 2.837 5.407 0.7823 0.2407 -0.3184 23754TIP3 H136367 0.068 2.834 5.499 1.7524 -1.8686 -0.0450 23754TIP3 H236368 0.180 2.885 5.410 0.1889 1.3116 -0.3157 23755TIP3 OH236369 7.723 4.776 2.967 -0.2814 0.3072 0.6652 23755TIP3 H136370 7.809 4.782 2.927 -0.1157 -0.2502 0.9239 23755TIP3 H236371 7.680 4.704 2.919 -0.8742 1.0466 0.0497 23756TIP3 OH236372 9.857 10.974 10.213 -0.3768 -0.6087 -0.1280 23756TIP3 H136373 9.780 10.944 10.260 -0.4890 1.6697 1.2687 23756TIP3 H236374 9.921 10.903 10.224 -2.2058 -2.5909 -1.4030 23757TIP3 OH236375 5.358 10.727 3.896 0.3037 -0.3423 -0.4860 23757TIP3 H136376 5.371 10.811 3.940 -2.2763 0.7525 -1.6215 23757TIP3 H236377 5.320 10.670 3.963 -1.0511 0.4761 -0.5135 23758TIP3 OH236378 2.732 1.891 1.262 -0.0620 0.1938 0.2174 23758TIP3 H136379 2.763 1.817 1.314 -1.1078 0.1243 0.7593 23758TIP3 H236380 2.662 1.930 1.314 -1.5750 -0.2548 -1.3894 23759TIP3 OH236381 3.668 8.439 1.354 0.5572 0.1445 0.6729 23759TIP3 H136382 3.738 8.397 1.404 0.8191 0.9375 0.9833 23759TIP3 H236383 3.636 8.508 1.412 2.1749 2.3944 -0.9693 23760TIP3 OH236384 10.762 11.235 4.872 -0.0552 -0.5958 0.0665 23760TIP3 H136385 10.738 11.272 4.787 -0.0100 0.5147 0.5231 23760TIP3 H236386 10.798 11.309 4.922 0.0593 -1.2583 1.0004 23761TIP3 OH236387 9.282 5.910 0.546 0.1174 0.0045 -0.0325 23761TIP3 H136388 9.367 5.931 0.508 -0.3432 1.1527 -0.5025 23761TIP3 H236389 9.221 5.969 0.500 -0.7777 -0.1075 0.9718 23762TIP3 OH236390 6.107 9.634 4.030 -0.4112 0.0332 -0.1012 23762TIP3 H136391 6.124 9.558 4.086 2.8309 0.2750 -0.5435 23762TIP3 H236392 6.051 9.602 3.960 1.1029 -2.0852 -0.4278 23763TIP3 OH236393 0.987 7.178 4.208 0.4075 0.1111 0.2428 23763TIP3 H136394 0.986 7.226 4.125 -0.0816 0.8373 0.6569 23763TIP3 H236395 1.014 7.090 4.184 2.4162 0.8488 -0.3843 23764TIP3 OH236396 2.999 1.971 14.158 -0.4477 0.3502 0.5851 23764TIP3 H136397 3.083 2.010 14.179 -0.9156 1.7513 -0.0247 23764TIP3 H236398 2.999 1.887 14.204 -0.0297 1.7054 3.2422 23765TIP3 OH236399 9.482 7.539 14.221 -0.1748 0.2874 0.7165 23765TIP3 H136400 9.400 7.490 14.226 0.6500 -1.0699 1.6915 23765TIP3 H236401 9.549 7.472 14.203 0.4187 1.7083 -3.2971 23766TIP3 OH236402 2.915 9.273 14.217 0.5504 -0.4700 -0.1292 23766TIP3 H136403 2.970 9.234 14.149 -0.8980 -2.0757 -0.4451 23766TIP3 H236404 2.849 9.323 14.169 0.8708 0.2905 0.2005 23767TIP3 OH236405 4.392 6.694 13.688 0.3105 0.3334 0.6967 23767TIP3 H136406 4.464 6.755 13.675 1.4524 -1.3591 -1.5386 23767TIP3 H236407 4.316 6.739 13.652 1.0115 0.7197 -0.3510 23768TIP3 OH236408 9.115 1.662 10.938 -0.0398 -0.2930 0.6374 23768TIP3 H136409 9.149 1.663 11.027 -0.8691 0.5866 0.9636 23768TIP3 H236410 9.033 1.711 10.943 -0.0467 -0.1347 -0.6349 23769TIP3 OH236411 2.491 1.825 4.986 0.0984 -0.2111 -0.5814 23769TIP3 H136412 2.492 1.920 4.973 -1.1576 -0.1324 -0.2732 23769TIP3 H236413 2.529 1.813 5.073 -0.2199 0.0504 -0.4058 23770TIP3 OH236414 3.783 3.565 2.669 0.2188 -0.2384 0.0917 23770TIP3 H136415 3.827 3.614 2.739 1.3649 1.5875 -1.8164 23770TIP3 H236416 3.787 3.473 2.699 2.3407 0.2501 1.5510 23771TIP3 OH236417 11.119 7.214 4.598 -0.3360 -0.7858 0.2188 23771TIP3 H136418 11.136 7.168 4.516 1.0233 0.2438 -0.1303 23771TIP3 H236419 11.038 7.263 4.581 -0.1855 -0.7477 -0.4455 23772TIP3 OH236420 0.085 7.253 2.785 -0.5035 0.0429 -0.0756 23772TIP3 H136421 0.056 7.326 2.839 0.5300 0.3027 0.1482 23772TIP3 H236422 0.081 7.286 2.695 -0.1632 0.3393 0.0162 23773TIP3 OH236423 5.541 11.963 2.455 0.2636 0.5017 -0.1416 23773TIP3 H136424 5.446 11.969 2.452 0.1587 -0.5707 0.3201 23773TIP3 H236425 5.559 11.922 2.540 1.0382 -0.5826 -0.7980 23774TIP3 OH236426 8.275 1.956 13.450 -0.0602 0.4358 -0.0927 23774TIP3 H136427 8.333 1.886 13.480 -2.0656 -0.5735 1.7562 23774TIP3 H236428 8.204 1.911 13.405 0.7863 1.6806 -2.8755 23775TIP3 OH236429 8.058 9.189 3.168 -0.2051 0.1549 -0.1420 23775TIP3 H136430 8.029 9.275 3.199 1.5485 0.0803 1.9704 23775TIP3 H236431 8.013 9.127 3.226 1.2071 -0.1305 0.6912 23776TIP3 OH236432 0.802 11.432 1.030 -0.2360 -0.0365 0.7829 23776TIP3 H136433 0.723 11.403 1.076 -0.9419 0.2913 -0.1761 23776TIP3 H236434 0.784 11.523 1.007 0.6381 0.1952 0.9801 23777TIP3 OH236435 2.669 0.847 2.737 0.8889 0.1104 -0.2289 23777TIP3 H136436 2.720 0.797 2.801 1.5180 0.3138 -0.5632 23777TIP3 H236437 2.720 0.843 2.657 -0.1503 -0.5651 -0.8741 23778TIP3 OH236438 4.742 4.491 4.325 -0.2876 0.1711 0.6844 23778TIP3 H136439 4.701 4.574 4.300 -0.4263 0.7234 2.5709 23778TIP3 H236440 4.835 4.505 4.309 -0.4823 0.0532 -0.6248 23779TIP3 OH236441 10.324 0.516 2.116 0.0493 -0.0239 0.4022 23779TIP3 H136442 10.303 0.496 2.208 -1.7113 -0.4051 -0.0455 23779TIP3 H236443 10.270 0.455 2.066 -0.1392 1.1841 -0.9043 23780TIP3 OH236444 0.171 9.572 10.756 0.8344 -0.3878 -0.3890 23780TIP3 H136445 0.235 9.513 10.795 -0.0303 -0.3696 1.1569 23780TIP3 H236446 0.107 9.514 10.715 2.3142 -0.3942 -2.8733 23781TIP3 OH236447 3.502 8.871 11.218 -0.1997 0.1821 0.3351 23781TIP3 H136448 3.471 8.793 11.171 1.0950 -1.0303 1.3783 23781TIP3 H236449 3.495 8.847 11.311 3.1174 0.0112 0.6782 23782TIP3 OH236450 10.349 0.571 11.861 0.7457 -0.6057 -0.0140 23782TIP3 H136451 10.303 0.553 11.779 -1.1623 1.6151 0.4557 23782TIP3 H236452 10.432 0.610 11.834 -0.0537 0.5303 -0.9278 23783TIP3 OH236453 5.060 10.527 5.535 -0.1290 0.1573 -0.1515 23783TIP3 H136454 5.014 10.588 5.591 -2.1014 0.2962 -1.7921 23783TIP3 H236455 5.115 10.582 5.478 -1.7674 0.4812 -1.5064 23784TIP3 OH236456 0.688 6.203 0.905 0.3147 -0.3856 -0.4860 23784TIP3 H136457 0.602 6.235 0.930 0.9080 -0.5273 1.9776 23784TIP3 H236458 0.700 6.234 0.815 -2.4281 -0.7013 -1.0466 23785TIP3 OH236459 11.527 7.494 3.345 -0.6676 0.3745 -0.0764 23785TIP3 H136460 11.538 7.400 3.354 -2.2067 0.1296 -0.4661 23785TIP3 H236461 11.499 7.507 3.255 1.0500 1.3953 -0.5094 23786TIP3 OH236462 5.476 2.321 12.054 -0.0068 0.3212 -0.0613 23786TIP3 H136463 5.441 2.310 11.966 -0.8588 -0.1706 0.3330 23786TIP3 H236464 5.400 2.313 12.112 0.7400 -0.7542 0.8100 23787TIP3 OH236465 9.062 6.608 9.943 -0.4645 -0.1620 0.1855 23787TIP3 H136466 8.998 6.659 9.993 -0.7233 -0.5502 0.2546 23787TIP3 H236467 9.133 6.670 9.925 -0.2055 -0.1172 1.3249 23788TIP3 OH236468 5.982 8.440 5.496 0.4288 -0.3690 0.3474 23788TIP3 H136469 5.956 8.348 5.500 0.1956 -0.3342 -0.2565 23788TIP3 H236470 6.009 8.454 5.406 -1.4271 0.6411 -0.1068 23789TIP3 OH236471 0.527 5.621 5.495 0.7798 -0.3209 -0.0302 23789TIP3 H136472 0.467 5.677 5.446 1.4061 0.2854 -0.1363 23789TIP3 H236473 0.490 5.533 5.489 0.4280 -0.1233 -0.9181 23790TIP3 OH236474 2.512 1.853 9.489 0.2706 -0.1967 -0.6452 23790TIP3 H136475 2.593 1.827 9.444 0.8776 -0.3430 0.5073 23790TIP3 H236476 2.447 1.857 9.419 1.1810 -0.4606 -1.5373 23791TIP3 OH236477 3.616 0.395 12.082 -0.2738 0.4250 0.5203 23791TIP3 H136478 3.640 0.397 12.174 -0.3193 0.6534 0.5276 23791TIP3 H236479 3.552 0.324 12.076 1.1995 -0.9528 0.3000 23792TIP3 OH236480 9.482 2.335 3.866 -0.6712 0.4187 -0.0601 23792TIP3 H136481 9.389 2.328 3.846 -0.7039 -1.5466 0.5234 23792TIP3 H236482 9.522 2.264 3.814 0.2277 0.0348 1.1192 23793TIP3 OH236483 8.208 0.102 9.731 0.3059 0.8038 -0.5121 23793TIP3 H136484 8.217 0.150 9.649 0.9526 1.8135 0.1265 23793TIP3 H236485 8.243 0.161 9.797 0.4057 -0.2533 0.4096 23794TIP3 OH236486 4.620 10.345 1.875 -0.4033 -0.3402 -0.3090 23794TIP3 H136487 4.698 10.290 1.874 -0.4533 -0.4077 -0.8406 23794TIP3 H236488 4.617 10.381 1.963 0.6202 0.2273 -0.4883 23795TIP3 OH236489 0.695 8.645 0.583 0.0908 -0.1416 -0.2829 23795TIP3 H136490 0.660 8.557 0.571 -2.3283 0.9708 -2.6999 23795TIP3 H236491 0.767 8.651 0.520 -0.8634 0.0815 -1.3894 23796TIP3 OH236492 1.242 0.939 1.735 -0.1845 0.2092 -0.4567 23796TIP3 H136493 1.337 0.945 1.732 -0.0696 0.6701 1.9741 23796TIP3 H236494 1.224 0.847 1.756 -0.3235 0.0298 -1.3086 23797TIP3 OH236495 6.871 4.309 4.816 -0.0792 0.7083 -0.3411 23797TIP3 H136496 6.862 4.296 4.911 -0.6237 1.6660 -0.2515 23797TIP3 H236497 6.831 4.394 4.800 -1.6772 -0.2234 -1.6944 23798TIP3 OH236498 9.132 1.480 10.364 -0.0256 -0.4396 -0.2107 23798TIP3 H136499 9.070 1.535 10.317 -0.3908 -0.5879 0.0939 23798TIP3 H236500 9.091 1.394 10.368 -1.3949 0.1950 2.8707 23799TIP3 OH236501 1.427 4.505 2.543 -0.4807 0.2458 0.6905 23799TIP3 H136502 1.495 4.538 2.602 0.0287 0.7147 -0.1426 23799TIP3 H236503 1.454 4.415 2.522 0.1707 0.6054 -0.0475 23800TIP3 OH236504 4.321 7.972 2.720 0.0964 0.2288 -0.0119 23800TIP3 H136505 4.332 7.919 2.642 0.6409 -1.3909 1.1092 23800TIP3 H236506 4.376 8.049 2.705 -1.3310 0.9434 -2.0047 23801TIP3 OH236507 4.684 11.200 0.270 0.3722 0.4671 -0.6734 23801TIP3 H136508 4.718 11.149 0.344 1.1517 1.6692 -0.1786 23801TIP3 H236509 4.619 11.258 0.309 0.7951 1.1153 -0.9307 23802TIP3 OH236510 2.711 8.233 0.039 0.3196 0.3878 0.7623 23802TIP3 H136511 2.685 8.278 14.192 -0.0534 -0.9710 0.0935 23802TIP3 H236512 2.748 8.302 0.094 1.1448 1.2633 -0.8016 23803TIP3 OH236513 5.555 11.411 4.525 0.2773 -0.0190 -0.4700 23803TIP3 H136514 5.514 11.325 4.527 -2.2514 1.0920 -1.3973 23803TIP3 H236515 5.514 11.460 4.596 1.2025 0.6591 -0.3740 23804TIP3 OH236516 9.898 10.207 0.688 -0.4774 0.4991 -0.0658 23804TIP3 H136517 9.920 10.134 0.631 -1.5954 -0.1263 0.2620 23804TIP3 H236518 9.808 10.190 0.715 -1.4176 2.8941 -1.3573 23805TIP3 OH236519 7.897 4.154 2.938 0.1292 -0.4574 -0.3000 23805TIP3 H136520 7.938 4.221 2.883 -0.3056 0.7403 0.7907 23805TIP3 H236521 7.914 4.183 3.027 -0.2335 -1.7159 0.1932 23806TIP3 OH236522 3.231 6.275 0.324 -0.3807 -0.2741 0.1128 23806TIP3 H136523 3.258 6.236 0.241 -0.5606 1.5837 -0.8785 23806TIP3 H236524 3.286 6.232 0.389 -0.7007 -2.2704 -0.8396 23807TIP3 OH236525 9.402 2.669 9.891 -0.1314 0.1470 -0.3674 23807TIP3 H136526 9.492 2.662 9.922 -0.9779 -1.7316 1.9629 23807TIP3 H236527 9.368 2.749 9.931 0.1331 0.1789 -0.2075 23808TIP3 OH236528 6.436 8.814 10.888 -0.5632 0.0155 0.3901 23808TIP3 H136529 6.397 8.899 10.908 -0.6975 0.7056 -2.3680 23808TIP3 H236530 6.433 8.808 10.792 2.8425 -1.4507 0.2174 23809TIP3 OH236531 8.134 2.122 3.165 -0.4848 -0.0306 -0.7096 23809TIP3 H136532 8.067 2.112 3.097 -0.6582 -1.9343 -0.3129 23809TIP3 H236533 8.192 2.047 3.152 1.3039 1.3153 -0.7304 23810TIP3 OH236534 7.837 11.390 10.689 -0.6646 0.5012 0.6840 23810TIP3 H136535 7.850 11.478 10.653 2.2218 -0.2750 -0.4772 23810TIP3 H236536 7.915 11.374 10.742 -0.0218 -2.0578 -0.8378 23811TIP3 OH236537 7.477 8.198 1.337 0.1531 0.4203 0.4759 23811TIP3 H136538 7.472 8.174 1.430 0.0478 1.8573 0.8643 23811TIP3 H236539 7.557 8.156 1.306 -1.1542 -2.3278 0.4850 23812TIP3 OH236540 2.385 0.142 5.298 0.1131 0.6416 -0.2561 23812TIP3 H136541 2.382 0.046 5.295 -0.2225 0.6627 -0.6920 23812TIP3 H236542 2.393 0.163 5.391 -0.2179 0.1981 -0.1233 23813TIP3 OH236543 1.397 1.570 9.328 0.4579 -0.3992 0.0718 23813TIP3 H136544 1.390 1.488 9.376 -0.4564 -0.9113 -0.8872 23813TIP3 H236545 1.306 1.592 9.305 0.7461 0.5598 -0.2175 23814TIP3 OH236546 3.752 0.557 10.415 -0.1890 -0.0638 -0.0523 23814TIP3 H136547 3.683 0.545 10.481 -0.3981 1.4308 0.0324 23814TIP3 H236548 3.819 0.609 10.460 0.4466 -0.4613 -0.5188 23815TIP3 OH236549 6.244 2.186 2.291 0.2324 -0.0699 -0.8974 23815TIP3 H136550 6.200 2.101 2.290 1.1196 -0.5424 -0.5955 23815TIP3 H236551 6.320 2.174 2.233 -0.7418 1.1385 -2.5012 23816TIP3 OH236552 0.547 4.501 3.985 -0.2880 0.1703 -0.5889 23816TIP3 H136553 0.611 4.436 4.015 -1.4032 0.2069 2.2375 23816TIP3 H236554 0.469 4.482 4.037 -0.9579 3.2130 -0.3350 23817TIP3 OH236555 3.618 9.722 13.732 -0.1899 0.3101 -0.2312 23817TIP3 H136556 3.707 9.726 13.696 -0.2019 1.6467 -0.1747 23817TIP3 H236557 3.574 9.799 13.696 -0.6457 0.9097 1.4822 23818TIP3 OH236558 11.698 6.270 9.188 0.6481 -0.0010 0.5596 23818TIP3 H136559 11.727 6.190 9.232 -0.1851 -0.2484 0.6670 23818TIP3 H236560 11.638 6.239 9.120 -1.8421 0.6694 2.3311 23819TIP3 OH236561 7.570 6.310 8.686 0.2806 0.0371 0.2850 23819TIP3 H136562 7.529 6.381 8.734 0.8263 -0.0320 0.8653 23819TIP3 H236563 7.513 6.296 8.610 0.1558 1.0648 0.1838 23820TIP3 OH236564 7.116 3.659 0.079 1.2618 -0.1814 -0.1105 23820TIP3 H136565 7.078 3.746 0.088 -1.7027 -1.1915 -1.4819 23820TIP3 H236566 7.198 3.674 0.030 0.4326 1.7629 -1.0204 23821TIP3 OH236567 6.209 7.416 5.237 0.4202 0.2400 -0.9897 23821TIP3 H136568 6.188 7.496 5.285 -2.9791 -1.6421 1.1520 23821TIP3 H236569 6.135 7.404 5.177 0.0940 -1.8570 -0.2811 23822TIP3 OH236570 10.644 10.264 9.612 0.0951 0.3510 -0.2095 23822TIP3 H136571 10.560 10.305 9.591 0.0976 0.3004 -0.3217 23822TIP3 H236572 10.689 10.328 9.666 0.7547 1.1765 -1.6825 23823TIP3 OH236573 3.715 4.997 0.325 0.6896 0.2164 0.2649 23823TIP3 H136574 3.657 5.064 0.290 1.5724 1.0116 0.2689 23823TIP3 H236575 3.698 4.996 0.419 2.3031 2.1570 0.6583 23824TIP3 OH236576 11.269 7.495 13.777 1.1737 -0.3018 -0.3834 23824TIP3 H136577 11.279 7.453 13.863 0.2435 -1.4832 -0.8125 23824TIP3 H236578 11.289 7.587 13.792 1.9896 -0.6644 0.8926 23825TIP3 OH236579 9.696 10.215 4.918 0.4683 0.0509 -0.7839 23825TIP3 H136580 9.669 10.154 4.986 3.2380 1.0470 1.3933 23825TIP3 H236581 9.644 10.294 4.934 0.7033 0.0831 -0.1723 23826TIP3 OH236582 10.168 7.186 12.546 -0.6815 -0.2121 0.2492 23826TIP3 H136583 10.103 7.129 12.505 -1.9466 0.2393 1.5237 23826TIP3 H236584 10.179 7.258 12.483 0.6006 -1.5622 -1.1662 23827TIP3 OH236585 4.301 11.873 9.557 -0.0136 0.5406 0.0368 23827TIP3 H136586 4.310 11.961 9.520 -0.6511 0.8520 0.6040 23827TIP3 H236587 4.234 11.882 9.625 0.4480 -0.2304 0.6038 23828TIP3 OH236588 6.368 8.522 12.675 0.1158 -0.3359 0.5907 23828TIP3 H136589 6.443 8.467 12.696 0.9059 -0.2188 -1.6132 23828TIP3 H236590 6.405 8.607 12.652 -0.8090 0.1175 0.7243 23829TIP3 OH236591 11.387 0.330 12.549 -0.1960 0.0744 0.1084 23829TIP3 H136592 11.441 0.304 12.623 -0.7858 0.0436 0.5297 23829TIP3 H236593 11.448 0.335 12.475 0.1679 -1.2024 0.3009 23830TIP3 OH236594 12.011 0.034 11.695 0.3895 -0.3773 -0.1714 23830TIP3 H136595 12.097 0.078 11.698 0.7956 -1.1880 0.2421 23830TIP3 H236596 11.968 0.073 11.619 1.0607 0.1584 -0.2925 23831TIP3 OH236597 8.138 8.720 13.964 0.3431 0.4832 -0.0662 23831TIP3 H136598 8.148 8.647 14.025 1.2775 -0.3823 -1.1956 23831TIP3 H236599 8.223 8.765 13.967 0.0081 1.1128 0.1070 23832TIP3 OH236600 9.824 4.452 8.849 -0.2514 -0.3049 -0.2048 23832TIP3 H136601 9.891 4.485 8.789 -0.4163 -0.5074 -0.5040 23832TIP3 H236602 9.749 4.509 8.835 0.1664 0.5437 0.8368 23833TIP3 OH236603 6.573 7.387 4.673 0.3352 -0.0413 -0.0497 23833TIP3 H136604 6.661 7.374 4.708 0.0614 2.4754 1.9255 23833TIP3 H236605 6.582 7.463 4.615 -0.3952 -0.3118 -0.5294 23834TIP3 OH236606 6.086 7.322 13.402 0.4475 -0.2075 0.0343 23834TIP3 H136607 5.991 7.334 13.405 0.6007 1.2509 -0.1545 23834TIP3 H236608 6.120 7.381 13.469 1.2411 -0.5503 -0.0528 23835TIP3 OH236609 10.985 9.213 0.876 -0.2460 -0.0913 0.0322 23835TIP3 H136610 11.012 9.293 0.832 -0.1837 0.5043 1.1256 23835TIP3 H236611 11.060 9.153 0.866 -0.1400 0.1239 -0.4544 23836TIP3 OH236612 5.143 10.564 3.098 -0.6557 0.1491 -0.4936 23836TIP3 H136613 5.178 10.475 3.105 -0.3826 0.2918 -0.0110 23836TIP3 H236614 5.219 10.618 3.077 -0.1969 0.7299 2.2841 23837TIP3 OH236615 6.158 3.465 2.831 0.1499 -0.1078 -0.3987 23837TIP3 H136616 6.181 3.546 2.785 1.3548 -0.4191 -0.3729 23837TIP3 H236617 6.062 3.465 2.833 0.1218 1.8821 0.6251 23838TIP3 OH236618 5.100 2.823 13.536 -0.1564 0.5574 0.0677 23838TIP3 H136619 5.103 2.730 13.561 1.4359 1.0538 1.9802 23838TIP3 H236620 5.091 2.821 13.440 -0.7585 -1.5500 0.1123 23839TIP3 OH236621 2.432 11.540 9.442 -0.5323 0.0952 0.4713 23839TIP3 H136622 2.420 11.491 9.360 0.8163 0.5091 -0.0087 23839TIP3 H236623 2.449 11.473 9.508 2.3208 -0.1595 -0.3663 23840TIP3 OH236624 4.725 3.197 2.296 -0.2077 0.6351 -0.2633 23840TIP3 H136625 4.766 3.147 2.366 -0.3230 0.9606 0.0410 23840TIP3 H236626 4.731 3.141 2.219 -0.6869 -0.0183 0.1637 23841TIP3 OH236627 7.354 7.920 1.171 -0.0500 0.1241 -0.7668 23841TIP3 H136628 7.347 7.976 1.248 0.2164 0.0988 -0.7242 23841TIP3 H236629 7.447 7.899 1.165 0.1241 1.0542 -1.7404 23842TIP3 OH236630 3.754 9.739 13.015 -0.6081 -0.2103 0.4827 23842TIP3 H136631 3.681 9.758 13.074 0.7149 0.5412 1.9456 23842TIP3 H236632 3.807 9.819 13.016 1.5102 -1.5413 1.4238 23843TIP3 OH236633 2.089 7.575 12.202 -0.5678 -0.2539 -0.3398 23843TIP3 H136634 2.153 7.585 12.131 -1.4404 1.3312 -0.9575 23843TIP3 H236635 2.041 7.495 12.180 -0.8350 0.2272 -1.5728 23844TIP3 OH236636 3.260 8.409 1.480 -0.4080 0.4769 0.5348 23844TIP3 H136637 3.342 8.423 1.528 1.0592 -1.2719 -1.3009 23844TIP3 H236638 3.238 8.495 1.443 1.0793 0.7886 0.3363 23845TIP3 OH236639 0.030 5.962 3.628 -0.0590 0.9179 0.2127 23845TIP3 H136640 0.109 6.001 3.591 -0.4328 1.4139 -0.0709 23845TIP3 H236641 0.037 5.869 3.605 -0.1703 1.1780 -0.9170 23846TIP3 OH236642 0.862 5.177 1.405 0.1731 0.2934 0.5179 23846TIP3 H136643 0.947 5.168 1.449 -0.1608 0.2266 1.1685 23846TIP3 H236644 0.821 5.091 1.415 0.2219 0.1795 -0.2175 23847TIP3 OH236645 3.859 5.203 2.632 0.5207 -0.3783 -0.0904 23847TIP3 H136646 3.896 5.243 2.554 0.3352 0.3024 0.1593 23847TIP3 H236647 3.917 5.231 2.703 0.3310 -0.4669 0.1001 23848TIP3 OH236648 6.485 2.156 0.761 0.2829 -0.1610 0.4027 23848TIP3 H136649 6.515 2.201 0.840 -0.6337 1.1165 0.0565 23848TIP3 H236650 6.552 2.176 0.696 0.0256 0.4892 0.3293 23849TIP3 OH236651 2.802 8.790 11.058 -0.2423 -0.6651 0.2773 23849TIP3 H136652 2.778 8.762 11.146 0.9683 -2.7496 0.0204 23849TIP3 H236653 2.815 8.885 11.065 -0.5849 -0.7292 2.2201 23850TIP3 OH236654 4.251 5.730 14.158 0.3152 0.0240 -0.4939 23850TIP3 H136655 4.217 5.669 14.223 -0.6593 2.7696 1.7641 23850TIP3 H236656 4.185 5.729 14.088 -1.1876 0.5590 0.8557 23851TIP3 OH236657 6.478 1.799 2.430 -0.0417 0.3100 -0.4272 23851TIP3 H136658 6.467 1.872 2.491 0.9303 0.4425 -0.3957 23851TIP3 H236659 6.407 1.738 2.451 -0.4233 0.9122 0.0300 23852TIP3 OH236660 9.673 4.471 1.308 0.2648 -0.1623 0.2761 23852TIP3 H136661 9.762 4.503 1.291 -0.2291 1.1496 0.0025 23852TIP3 H236662 9.620 4.510 1.238 -0.6693 -0.1922 0.9453 23853TIP3 OH236663 0.798 6.549 13.955 -0.4086 -0.4902 -0.1195 23853TIP3 H136664 0.841 6.618 14.005 -2.0150 -0.5270 1.4002 23853TIP3 H236665 0.863 6.523 13.889 0.6762 1.5943 0.0557 23854TIP3 OH236666 10.415 5.867 9.207 0.1645 0.1204 0.4466 23854TIP3 H136667 10.424 5.885 9.114 0.3615 -1.9370 0.0175 23854TIP3 H236668 10.466 5.935 9.250 0.5033 0.7948 -0.9659 23855TIP3 OH236669 2.912 12.054 12.640 0.0220 0.3564 -0.0387 23855TIP3 H136670 2.887 12.116 12.571 1.6274 -0.1237 -1.1081 23855TIP3 H236671 2.995 12.087 12.673 -1.1510 1.1403 2.4482 23856TIP3 OH236672 11.007 9.109 9.538 0.2454 -0.3978 -0.3006 23856TIP3 H136673 11.090 9.092 9.493 0.1927 -0.6939 -0.2928 23856TIP3 H236674 10.997 9.034 9.597 0.1617 -0.1705 -0.0231 23857TIP3 OH236675 2.916 8.682 0.739 0.5831 0.0038 -0.2360 23857TIP3 H136676 2.956 8.747 0.797 -0.1652 0.7828 -0.5636 23857TIP3 H236677 2.825 8.677 0.769 -0.3989 1.9019 -2.5139 23858TIP3 OH236678 1.159 12.155 2.952 -0.0822 -0.3359 -0.3198 23858TIP3 H136679 1.081 12.211 2.945 -0.1310 -0.1905 1.0191 23858TIP3 H236680 1.141 12.081 2.894 -0.9494 0.0042 -0.5065 23859TIP3 OH236681 6.766 6.675 13.836 0.4148 0.2095 -0.7124 23859TIP3 H136682 6.776 6.580 13.833 -0.9996 0.0420 -0.8338 23859TIP3 H236683 6.752 6.695 13.928 0.1969 0.2286 -0.7476 23860TIP3 OH236684 7.345 11.555 10.775 0.5380 0.3641 -0.9070 23860TIP3 H136685 7.326 11.528 10.685 0.4792 -0.8586 -0.5333 23860TIP3 H236686 7.440 11.563 10.778 0.7629 -1.9483 -0.4540 23861TIP3 OH236687 0.699 1.137 3.800 0.0146 0.2150 -0.2825 23861TIP3 H136688 0.742 1.057 3.769 0.3552 0.3264 -0.1090 23861TIP3 H236689 0.610 1.110 3.822 0.3070 -0.2528 0.3610 23862TIP3 OH236690 4.019 5.955 14.101 -0.0623 -0.2623 0.4294 23862TIP3 H136691 3.967 5.880 14.131 0.3287 0.2725 2.7011 23862TIP3 H236692 4.012 6.018 14.173 -0.7363 2.1088 -1.5757 23863TIP3 OH236693 4.989 6.919 14.197 -0.4067 -0.5163 0.2578 23863TIP3 H136694 4.966 6.828 14.218 1.3392 -1.2357 -0.6469 23863TIP3 H236695 5.001 6.919 14.102 -1.8579 1.0595 0.0421 23864TIP3 OH236696 8.851 8.967 4.874 -0.3823 0.3700 -0.3200 23864TIP3 H136697 8.897 8.990 4.955 0.3825 0.5857 -0.8022 23864TIP3 H236698 8.868 8.874 4.862 0.8682 0.6634 -1.0556 23865TIP3 OH236699 3.860 4.775 1.519 0.6546 -0.2487 -0.3135 23865TIP3 H136700 3.766 4.783 1.505 0.6094 -1.0510 -0.5038 23865TIP3 H236701 3.895 4.861 1.497 -0.2739 0.7752 1.8546 23866TIP3 OH236702 5.240 4.544 3.685 -0.0321 -0.0236 -0.3133 23866TIP3 H136703 5.204 4.598 3.615 -1.5558 -0.5698 0.0079 23866TIP3 H236704 5.312 4.597 3.721 -0.5756 1.1696 -0.9043 23867TIP3 OH236705 4.152 0.600 5.174 -0.0684 -1.1627 -0.7077 23867TIP3 H136706 4.210 0.576 5.101 -0.4886 -1.4949 -0.9363 23867TIP3 H236707 4.195 0.674 5.215 0.4395 -1.3024 -0.9773 23868TIP3 OH236708 5.990 10.419 11.158 -0.0883 0.5497 -0.0584 23868TIP3 H136709 5.966 10.356 11.226 1.8747 0.8312 0.9873 23868TIP3 H236710 6.022 10.495 11.208 -0.3266 1.4920 -1.3026 23869TIP3 OH236711 4.053 2.143 11.993 -0.2905 0.2877 0.4109 23869TIP3 H136712 4.034 2.081 12.064 -1.2001 -0.3874 -0.3956 23869TIP3 H236713 4.136 2.114 11.957 0.5472 1.0615 1.6279 23870TIP3 OH236714 4.312 5.013 9.226 -0.3765 0.4535 0.0837 23870TIP3 H136715 4.389 5.016 9.282 -0.4973 -0.0887 0.2850 23870TIP3 H236716 4.238 5.016 9.286 -0.5315 1.8007 -0.1515 23871TIP3 OH236717 4.177 0.342 12.337 0.9888 -0.3945 -0.2246 23871TIP3 H136718 4.094 0.310 12.372 0.6916 0.7123 0.1148 23871TIP3 H236719 4.225 0.374 12.414 1.9631 -1.4943 -0.3436 23872TIP3 OH236720 5.648 7.102 4.881 -0.0296 0.2840 -0.4402 23872TIP3 H136721 5.646 7.025 4.824 0.9401 0.1713 -0.3490 23872TIP3 H236722 5.741 7.123 4.889 -0.1494 0.3830 0.9826 23873TIP3 OH236723 10.030 8.999 10.384 -0.2488 0.2939 -0.0730 23873TIP3 H136724 10.057 9.074 10.331 -2.0846 0.4446 -0.8598 23873TIP3 H236725 9.972 8.949 10.326 -0.5645 -0.7163 1.0826 23874TIP3 OH236726 5.455 9.474 13.746 0.1175 0.5889 -0.3444 23874TIP3 H136727 5.511 9.411 13.791 0.2143 1.1340 0.3131 23874TIP3 H236728 5.513 9.515 13.681 0.1550 0.2748 -0.5066 23875TIP3 OH236729 9.445 3.050 4.813 -0.2236 0.2256 0.5383 23875TIP3 H136730 9.534 3.072 4.839 -0.8893 0.3709 3.0071 23875TIP3 H236731 9.436 2.957 4.831 -0.5824 0.2216 0.3653 23876TIP3 OH236732 9.763 11.673 10.374 0.5868 0.1190 -0.7461 23876TIP3 H136733 9.717 11.632 10.301 -2.2201 -0.7458 1.3242 23876TIP3 H236734 9.703 11.742 10.404 2.2262 1.2735 0.0032 23877TIP3 OH236735 4.071 4.995 5.153 -0.5846 0.5736 -0.6893 23877TIP3 H136736 3.979 5.012 5.169 -0.3210 1.6826 -0.2277 23877TIP3 H236737 4.117 5.044 5.222 0.4029 1.3044 -1.8214 23878TIP3 OH236738 0.212 3.137 2.168 -0.6960 -0.1174 0.3521 23878TIP3 H136739 0.148 3.208 2.165 -0.9422 -0.3345 -2.5196 23878TIP3 H236740 0.287 3.170 2.118 -0.8616 -1.8623 -1.1549 23879TIP3 OH236741 10.811 1.561 3.444 0.4203 -0.2484 0.0093 23879TIP3 H136742 10.786 1.479 3.487 -0.1042 -0.5562 -0.8599 23879TIP3 H236743 10.897 1.543 3.407 0.6505 -0.1499 0.4967 23880TIP3 OH236744 11.173 6.994 11.669 0.6343 -0.2771 -0.4217 23880TIP3 H136745 11.251 7.043 11.695 0.7393 -0.6372 -0.0404 23880TIP3 H236746 11.181 6.985 11.574 -0.1627 1.7442 -0.7170 23881TIP3 OH236747 4.229 4.759 0.541 -0.3869 -0.1389 0.3874 23881TIP3 H136748 4.236 4.679 0.592 0.5752 0.8412 1.8511 23881TIP3 H236749 4.251 4.829 0.602 3.6292 0.9517 -1.9263 23882TIP3 OH236750 6.952 5.777 4.262 -0.1381 0.0479 0.2920 23882TIP3 H136751 7.035 5.820 4.238 -0.5762 0.3827 -0.6893 23882TIP3 H236752 6.907 5.841 4.317 -0.5097 0.6174 -0.6463 23883TIP3 OH236753 6.486 7.985 13.031 -0.6730 -0.2387 -0.3567 23883TIP3 H136754 6.526 7.923 12.970 2.3897 2.4331 -1.3461 23883TIP3 H236755 6.556 8.006 13.093 -1.6240 2.0097 0.0623 23884TIP3 OH236756 5.517 0.582 12.839 -0.5219 -0.2337 -0.0056 23884TIP3 H136757 5.430 0.542 12.830 -0.9692 -0.3919 3.4368 23884TIP3 H236758 5.505 0.649 12.906 1.8663 0.3179 -0.0622 23885TIP3 OH236759 7.468 1.421 0.616 0.4010 -0.0761 -0.3649 23885TIP3 H136760 7.535 1.355 0.637 1.1166 0.2691 -1.4611 23885TIP3 H236761 7.387 1.371 0.609 0.7587 -0.6905 -0.2303 23886TIP3 OH236762 11.769 12.058 4.963 0.0085 0.0379 0.1500 23886TIP3 H136763 11.779 12.130 4.900 2.7588 0.7667 1.2948 23886TIP3 H236764 11.680 12.068 4.997 -0.4126 1.5697 -1.2732 23887TIP3 OH236765 11.698 10.800 0.789 0.0315 0.6893 -0.0089 23887TIP3 H136766 11.779 10.750 0.783 0.3585 1.3619 -1.6021 23887TIP3 H236767 11.631 10.735 0.809 0.5629 -0.2825 -1.2971 23888TIP3 OH236768 8.905 7.980 13.176 -0.3974 0.1082 -0.7148 23888TIP3 H136769 8.916 8.019 13.263 -0.0094 0.2238 -0.8145 23888TIP3 H236770 8.926 7.887 13.188 0.2408 0.2413 -0.8117 23889TIP3 OH236771 4.443 5.635 4.575 -0.2104 0.0530 -0.2296 23889TIP3 H136772 4.495 5.715 4.568 -0.8720 0.4138 -1.2312 23889TIP3 H236773 4.416 5.632 4.666 -0.4546 1.1624 -0.2491 23890TIP3 OH236774 0.593 5.189 11.115 -0.5332 -0.9614 0.1421 23890TIP3 H136775 0.522 5.200 11.052 0.5606 -0.8247 -1.1074 23890TIP3 H236776 0.617 5.097 11.109 0.7615 -0.5787 -0.9982 23891TIP3 OH236777 10.820 1.330 11.779 -0.0393 -0.2514 0.6783 23891TIP3 H136778 10.836 1.353 11.687 -2.3330 0.0775 0.3066 23891TIP3 H236779 10.893 1.272 11.802 0.3912 -0.6407 -1.4531 23892TIP3 OH236780 11.376 8.124 13.377 0.0684 -0.7388 -0.0696 23892TIP3 H136781 11.314 8.173 13.431 -0.1454 -0.1362 -0.8386 23892TIP3 H236782 11.442 8.092 13.438 1.4936 2.4108 0.2277 23893TIP3 OH236783 5.049 2.372 11.657 -0.2011 -0.5289 -0.1971 23893TIP3 H136784 5.090 2.437 11.600 1.0824 1.1482 2.4337 23893TIP3 H236785 5.120 2.311 11.678 -0.7830 -1.4011 -0.6651 23894TIP3 OH236786 6.067 5.628 11.503 -0.0201 -0.0867 -0.3473 23894TIP3 H136787 6.042 5.647 11.413 0.6671 -0.5278 -0.6345 23894TIP3 H236788 6.001 5.673 11.556 -0.0410 0.7459 -1.0569 23895TIP3 OH236789 5.584 0.072 13.883 0.0947 -0.6085 0.1261 23895TIP3 H136790 5.643 0.060 13.809 -0.3430 0.6264 -0.4497 23895TIP3 H236791 5.518 0.004 13.873 -0.3650 -0.0140 -1.0393 23896TIP3 OH236792 9.903 4.541 1.191 -0.6416 0.1874 -0.8958 23896TIP3 H136793 9.908 4.625 1.144 1.7235 0.7413 0.2239 23896TIP3 H236794 9.968 4.486 1.148 0.3195 0.1302 0.5703 23897TIP3 OH236795 2.289 11.873 10.451 0.3192 -0.1439 0.4802 23897TIP3 H136796 2.316 11.785 10.477 0.5893 0.0740 0.9521 23897TIP3 H236797 2.267 11.865 10.358 2.2359 -0.2804 0.0061 23898TIP3 OH236798 8.584 2.232 11.719 0.2499 -0.2099 0.4180 23898TIP3 H136799 8.607 2.298 11.785 -0.6288 0.5971 -0.0757 23898TIP3 H236800 8.574 2.281 11.638 -2.1720 -0.6410 0.3823 23899TIP3 OH236801 1.305 10.799 0.862 -0.6006 -0.1149 -0.6153 23899TIP3 H136802 1.255 10.719 0.848 -1.1666 0.0333 0.5236 23899TIP3 H236803 1.271 10.860 0.796 -0.0943 -0.8259 -1.5564 23900TIP3 OH236804 0.137 7.488 1.615 0.8509 0.3177 -0.5772 23900TIP3 H136805 0.135 7.555 1.682 0.3333 0.4293 -0.6993 23900TIP3 H236806 0.064 7.510 1.557 1.1509 0.0913 -1.0444 23901TIP3 OH236807 6.740 0.073 12.819 -0.3338 -0.3582 -0.8059 23901TIP3 H136808 6.664 0.015 12.823 -0.3745 -0.2718 -0.2666 23901TIP3 H236809 6.792 0.049 12.896 0.3660 -0.6686 -1.3709 23902TIP3 OH236810 5.959 5.436 12.825 -0.4493 -0.6842 -0.6006 23902TIP3 H136811 5.980 5.360 12.771 1.9935 -1.2309 0.9636 23902TIP3 H236812 5.963 5.510 12.765 -1.2026 -1.5805 -1.8190 23903TIP3 OH236813 11.651 4.691 2.517 0.3568 -0.1068 0.7535 23903TIP3 H136814 11.714 4.632 2.476 -0.2170 0.7032 -1.4656 23903TIP3 H236815 11.583 4.634 2.553 0.5442 -0.8580 -0.0580 23904TIP3 OH236816 5.394 1.951 0.465 -0.1977 0.0300 -0.1017 23904TIP3 H136817 5.431 1.866 0.490 -0.2082 0.1452 0.2986 23904TIP3 H236818 5.471 2.007 0.450 -0.1779 0.7509 2.3287 23905TIP3 OH236819 7.677 1.694 13.237 -0.0979 -0.0063 -0.0804 23905TIP3 H136820 7.647 1.774 13.193 0.7410 0.6416 0.5013 23905TIP3 H236821 7.749 1.723 13.293 0.3161 -1.1999 0.0264 23906TIP3 OH236822 4.217 11.586 2.135 0.0728 -0.1360 -0.2444 23906TIP3 H136823 4.224 11.610 2.042 0.3245 0.0861 -0.1716 23906TIP3 H236824 4.279 11.644 2.179 -0.5575 0.2438 0.1564 23907TIP3 OH236825 11.187 7.475 1.200 0.2966 0.4497 -0.1335 23907TIP3 H136826 11.274 7.515 1.199 0.3898 0.2414 -0.2702 23907TIP3 H236827 11.141 7.520 1.272 0.7915 -0.0345 0.5002 23908TIP3 OH236828 10.293 10.295 13.857 0.1516 0.2679 -0.6020 23908TIP3 H136829 10.255 10.287 13.945 1.0024 -0.3864 -0.2880 23908TIP3 H236830 10.319 10.387 13.851 -1.0347 0.6198 -0.6505 23909TIP3 OH236831 0.808 0.628 10.760 -0.3231 -0.3798 -0.4634 23909TIP3 H136832 0.854 0.551 10.792 2.4820 1.3298 -0.0839 23909TIP3 H236833 0.850 0.650 10.678 -3.4174 -1.1527 -2.4347 23910TIP3 OH236834 6.083 0.433 1.550 0.2713 -0.5426 0.1313 23910TIP3 H136835 5.992 0.406 1.563 -0.4063 0.9192 -1.2119 23910TIP3 H236836 6.123 0.424 1.636 -0.8646 -2.1308 0.5499 23911TIP3 OH236837 2.579 10.411 12.893 -0.8220 0.1081 -0.8137 23911TIP3 H136838 2.518 10.353 12.938 -0.0049 0.6384 1.0934 23911TIP3 H236839 2.532 10.494 12.885 -0.4444 0.4707 0.5150 23912TIP3 OH236840 8.633 4.408 2.768 0.4335 -0.0429 0.4880 23912TIP3 H136841 8.546 4.440 2.791 0.7940 0.7856 0.7200 23912TIP3 H236842 8.630 4.398 2.672 0.4637 1.1627 0.3479 23913TIP3 OH236843 6.590 9.874 9.048 -0.2978 0.5161 0.0236 23913TIP3 H136844 6.516 9.835 9.095 -1.0993 -0.3067 -1.8481 23913TIP3 H236845 6.647 9.800 9.026 2.0168 1.2640 2.7920 23914TIP3 OH236846 3.703 7.862 1.197 0.3523 0.1511 -0.5316 23914TIP3 H136847 3.718 7.777 1.154 0.0665 -0.7195 1.0206 23914TIP3 H236848 3.775 7.917 1.166 0.3027 -0.5104 -1.9040 23915TIP3 OH236849 9.648 7.248 2.802 -0.0679 -0.2131 -0.8076 23915TIP3 H136850 9.646 7.167 2.853 0.2620 0.5531 0.4551 23915TIP3 H236851 9.740 7.259 2.778 0.3092 0.9405 0.9808 23916TIP3 OH236852 3.513 1.571 10.093 -0.5984 -0.1466 -0.3961 23916TIP3 H136853 3.459 1.494 10.078 0.3451 -0.8840 -0.1163 23916TIP3 H236854 3.568 1.578 10.015 -1.1406 0.6525 -0.7226 23917TIP3 OH236855 2.672 4.386 8.904 1.1683 -0.5292 -0.2229 23917TIP3 H136856 2.579 4.379 8.924 0.8169 -0.6298 -1.7577 23917TIP3 H236857 2.716 4.363 8.986 -0.1494 -1.1594 0.3379 23918TIP3 OH236858 3.139 0.526 3.987 0.1407 0.2491 -0.0587 23918TIP3 H136859 3.161 0.610 3.946 2.3414 -0.4537 -0.4536 23918TIP3 H236860 3.194 0.522 4.064 -0.6670 -0.4377 0.4915 23919TIP3 OH236861 7.001 0.575 1.279 0.5222 -0.4082 -0.4715 23919TIP3 H136862 7.091 0.590 1.249 0.6546 -0.3259 -0.0444 23919TIP3 H236863 7.006 0.494 1.329 0.3139 -0.5183 -0.6280 23920TIP3 OH236864 5.530 6.268 0.402 -0.0889 0.0939 -0.4604 23920TIP3 H136865 5.618 6.305 0.407 0.7186 -1.6284 -0.8583 23920TIP3 H236866 5.526 6.206 0.475 -1.7367 1.5891 0.7791 23921TIP3 OH236867 12.043 4.975 10.669 -0.1280 -0.3356 -0.2070 23921TIP3 H136868 12.130 4.935 10.674 1.0784 1.9204 -1.0688 23921TIP3 H236869 12.050 5.036 10.595 -2.8288 -0.8589 -1.0086 23922TIP3 OH236870 3.861 0.665 10.963 -0.2049 0.1681 -0.2076 23922TIP3 H136871 3.852 0.573 10.936 0.3953 0.2566 -0.7335 23922TIP3 H236872 3.929 0.700 10.906 -0.3940 0.9327 0.0264 23923TIP3 OH236873 8.745 11.607 0.702 0.2597 0.0110 0.3470 23923TIP3 H136874 8.804 11.644 0.636 -1.0184 -0.5693 -1.2072 23923TIP3 H236875 8.719 11.681 0.756 0.5416 0.7066 -0.4541 23924TIP3 OH236876 6.108 3.258 11.465 -0.2849 -0.3406 0.0845 23924TIP3 H136877 6.140 3.301 11.386 1.3489 -0.2737 0.7462 23924TIP3 H236878 6.038 3.200 11.434 -0.5032 0.5746 -1.2200 23925TIP3 OH236879 0.835 5.948 9.200 0.2002 -0.0627 -0.0708 23925TIP3 H136880 0.906 5.970 9.141 -1.2371 -1.3725 -2.4314 23925TIP3 H236881 0.790 5.875 9.158 -2.3076 0.4368 1.5039 23926TIP3 OH236882 7.070 10.141 12.756 -0.2746 -0.5782 -0.3066 23926TIP3 H136883 6.997 10.202 12.744 -0.7582 -0.9464 0.6786 23926TIP3 H236884 7.039 10.059 12.717 -1.9149 -1.8289 3.1794 23927TIP3 OH236885 8.843 2.845 1.363 -0.4260 0.3243 0.1211 23927TIP3 H136886 8.896 2.920 1.336 -1.4615 0.8523 -0.5211 23927TIP3 H236887 8.771 2.884 1.413 0.3722 -0.4697 1.9974 23928TIP3 OH236888 0.767 11.548 2.905 -0.1717 0.0687 -0.5128 23928TIP3 H136889 0.674 11.569 2.897 -0.3411 0.1582 1.2782 23928TIP3 H236890 0.812 11.626 2.873 -0.7683 1.5466 1.9771 23929TIP3 OH236891 2.531 5.915 5.033 0.6310 -0.6340 -0.1760 23929TIP3 H136892 2.478 5.955 5.102 0.6949 -0.2584 -0.3408 23929TIP3 H236893 2.468 5.870 4.977 0.7405 -2.7085 1.2418 23930TIP3 OH236894 6.276 1.143 2.473 0.8443 0.3925 0.3181 23930TIP3 H136895 6.319 1.063 2.443 0.5870 -0.1849 1.4183 23930TIP3 H236896 6.334 1.214 2.445 1.0518 -0.1680 -0.7113 23931TIP3 OH236897 5.119 4.356 11.420 0.0547 -0.8290 -0.6734 23931TIP3 H136898 5.061 4.299 11.470 -0.6603 0.1383 -0.3757 23931TIP3 H236899 5.061 4.405 11.362 0.8456 -1.8134 -2.3831 23932TIP3 OH236900 1.683 6.746 13.103 0.0639 0.1836 0.4346 23932TIP3 H136901 1.683 6.837 13.072 -0.2136 0.3416 0.8831 23932TIP3 H236902 1.758 6.706 13.060 1.6113 1.2469 2.0087 23933TIP3 OH236903 8.638 2.714 11.900 0.2101 -0.4309 0.0558 23933TIP3 H136904 8.644 2.802 11.864 -1.8652 -0.6309 -0.8997 23933TIP3 H236905 8.635 2.727 11.995 1.4959 0.3814 0.0118 23934TIP3 OH236906 8.596 10.640 4.225 -0.0978 -0.1525 0.2676 23934TIP3 H136907 8.599 10.692 4.145 -0.5790 1.1354 1.0615 23934TIP3 H236908 8.510 10.659 4.264 0.5727 0.1531 1.6679 23935TIP3 OH236909 11.651 10.083 0.810 -0.7291 -0.4656 0.0512 23935TIP3 H136910 11.560 10.054 0.800 -0.6263 -0.4860 -0.8526 23935TIP3 H236911 11.657 10.161 0.756 -0.0602 -0.7751 -0.3218 23936TIP3 OH236912 3.328 7.546 11.998 0.5960 0.2611 -0.1849 23936TIP3 H136913 3.324 7.465 12.049 -0.5741 -0.6525 -1.6515 23936TIP3 H236914 3.258 7.600 12.034 -0.4873 -0.5364 -1.0319 23937TIP3 OH236915 3.548 11.759 9.432 0.1475 0.7795 0.5793 23937TIP3 H136916 3.526 11.851 9.444 1.1152 1.8524 -3.9889 23937TIP3 H236917 3.469 11.720 9.393 -0.1926 -0.3486 2.3034 23938TIP3 OH236918 6.055 9.823 12.033 -0.6120 0.0900 -0.2941 23938TIP3 H136919 6.082 9.887 11.967 -0.6292 -0.6566 -1.0520 23938TIP3 H236920 6.136 9.796 12.075 -0.6098 0.6381 0.0671 23939TIP3 OH236921 3.865 6.833 5.163 -0.1624 0.1391 -0.3867 23939TIP3 H136922 3.804 6.839 5.237 1.2305 1.3740 0.7168 23939TIP3 H236923 3.951 6.818 5.203 0.7434 1.5615 -1.6694 23940TIP3 OH236924 9.573 10.715 4.265 -0.3542 -0.1982 0.6515 23940TIP3 H136925 9.532 10.763 4.194 0.4032 -0.1976 0.2028 23940TIP3 H236926 9.664 10.745 4.265 -0.1926 -0.6619 1.2155 23941TIP3 OH236927 9.393 11.447 5.161 -0.2637 0.8426 0.2278 23941TIP3 H136928 9.346 11.491 5.233 0.8037 1.8812 0.3147 23941TIP3 H236929 9.461 11.509 5.135 -1.0065 0.7620 -2.1279 23942TIP3 OH236930 9.929 11.728 3.852 -0.3426 0.5748 -0.3944 23942TIP3 H136931 9.897 11.765 3.934 -1.0968 -1.8560 0.5038 23942TIP3 H236932 10.023 11.716 3.866 -0.7329 -1.3745 0.8189 23943TIP3 OH236933 8.175 4.651 3.939 -1.3227 -0.3327 0.0899 23943TIP3 H136934 8.248 4.714 3.945 -1.0691 -0.5401 -0.7040 23943TIP3 H236935 8.129 4.660 4.022 -0.0061 -0.6662 0.8876 23944TIP3 OH236936 7.113 7.911 8.902 -0.1992 0.4134 -0.4177 23944TIP3 H136937 7.033 7.917 8.955 0.5614 -1.4173 1.0442 23944TIP3 H236938 7.114 7.992 8.851 -0.9569 2.3890 2.4410 23945TIP3 OH236939 0.572 4.122 12.494 -0.0279 -0.7218 0.4304 23945TIP3 H136940 0.542 4.182 12.426 -0.6648 -0.2709 1.0946 23945TIP3 H236941 0.665 4.110 12.476 0.0235 0.1631 0.0460 23946TIP3 OH236942 9.454 12.143 3.862 0.3759 0.3886 -0.0371 23946TIP3 H136943 9.488 12.055 3.847 0.9778 0.5469 0.3536 23946TIP3 H236944 9.370 12.130 3.906 1.0955 0.0274 1.2675 23947TIP3 OH236945 12.067 1.163 10.666 -0.0190 0.8390 -0.3209 23947TIP3 H136946 12.042 1.140 10.577 -1.6602 -0.2620 0.3712 23947TIP3 H236947 12.063 1.080 10.714 -3.0643 1.9060 1.5794 23948TIP3 OH236948 0.197 7.411 5.641 0.3611 0.6992 -0.2392 23948TIP3 H136949 0.288 7.383 5.632 -0.0683 -0.9743 0.1455 23948TIP3 H236950 0.166 7.365 5.719 -1.0822 0.4569 -0.9285 23949TIP3 OH236951 3.728 10.468 1.152 0.4747 -0.2868 0.2601 23949TIP3 H136952 3.638 10.466 1.120 -0.3078 0.3436 2.2446 23949TIP3 H236953 3.762 10.381 1.131 -1.5586 -1.5895 1.9171 23950TIP3 OH236954 9.906 4.051 2.778 0.3857 0.4080 -0.1669 23950TIP3 H136955 9.845 3.980 2.796 -0.1811 0.6893 -0.9239 23950TIP3 H236956 9.858 4.110 2.720 2.2777 -0.8121 -3.2242 23951TIP3 OH236957 9.954 2.880 9.496 0.1143 -0.0079 -0.3144 23951TIP3 H136958 10.042 2.895 9.460 0.1678 0.2638 -0.0754 23951TIP3 H236959 9.924 2.799 9.454 0.5512 -0.1976 -0.2607 23952TIP3 OH236960 3.131 8.461 11.994 -0.4515 -0.4307 0.3590 23952TIP3 H136961 3.112 8.475 12.086 -2.3133 -2.7901 0.4439 23952TIP3 H236962 3.201 8.396 11.993 1.0339 1.1260 0.0564 23953TIP3 OH236963 4.567 2.253 11.460 -0.0003 -0.3287 0.1119 23953TIP3 H136964 4.660 2.230 11.459 -0.2298 -1.2757 0.0616 23953TIP3 H236965 4.557 2.319 11.391 0.5413 -0.5782 -0.2040 23954TIP3 OH236966 8.133 2.367 11.302 -0.3236 0.5151 0.2620 23954TIP3 H136967 8.190 2.388 11.228 -0.3386 1.5909 0.5382 23954TIP3 H236968 8.141 2.272 11.312 1.9184 0.6861 0.6774 23955TIP3 OH236969 8.266 10.451 12.633 -0.3602 -0.0213 0.1609 23955TIP3 H136970 8.332 10.424 12.697 0.9497 -1.4176 -1.6389 23955TIP3 H236971 8.318 10.483 12.558 -1.7680 -0.0687 -0.8703 23956TIP3 OH236972 9.419 3.018 14.231 0.1224 -0.2580 -0.0008 23956TIP3 H136973 9.473 3.054 0.069 1.8469 2.1135 -2.3026 23956TIP3 H236974 9.342 3.074 14.228 1.3266 1.4430 -1.5823 23957TIP3 OH236975 7.395 2.188 11.618 -0.2488 -0.7323 0.1621 23957TIP3 H136976 7.490 2.196 11.607 -0.4152 1.4767 -0.0316 23957TIP3 H236977 7.377 2.224 11.704 -0.9840 -0.6062 -0.0365 23958TIP3 OH236978 7.236 2.127 1.404 -0.4840 -0.1712 -0.0657 23958TIP3 H136979 7.163 2.073 1.433 0.8300 -1.6674 0.6133 23958TIP3 H236980 7.311 2.096 1.456 0.4544 1.9441 -0.0473 23959TIP3 OH236981 5.497 8.498 11.438 -0.2551 -0.3817 0.4021 23959TIP3 H136982 5.451 8.426 11.395 1.3008 -2.8108 2.5227 23959TIP3 H236983 5.427 8.549 11.480 -1.2612 -2.7066 1.7411 23960TIP3 OH236984 4.773 4.886 1.985 0.0871 -0.0551 0.3679 23960TIP3 H136985 4.786 4.813 1.924 -1.4575 1.1782 -1.5614 23960TIP3 H236986 4.798 4.964 1.935 0.3808 0.8769 1.9041 23961TIP3 OH236987 7.128 2.479 1.893 -0.1226 0.0950 -0.2985 23961TIP3 H136988 7.088 2.441 1.971 -1.1199 1.2201 -0.2404 23961TIP3 H236989 7.216 2.442 1.891 -0.6716 -1.3102 0.3729 23962TIP3 OH236990 1.294 7.172 12.433 0.3866 -0.3429 1.1006 23962TIP3 H136991 1.268 7.114 12.362 1.9534 0.3241 -0.0845 23962TIP3 H236992 1.242 7.144 12.508 -1.3734 -1.0344 -0.3070 23963TIP3 OH236993 2.955 9.357 13.040 0.2759 0.1630 -1.1633 23963TIP3 H136994 2.997 9.286 12.992 -0.0824 -0.7878 -0.1254 23963TIP3 H236995 3.009 9.434 13.022 2.3105 -0.9488 -0.1288 23964TIP3 OH236996 5.810 6.245 12.140 -0.0012 0.2895 0.2356 23964TIP3 H136997 5.850 6.163 12.109 1.8662 1.5456 -0.9190 23964TIP3 H236998 5.855 6.263 12.223 0.7314 0.8914 -0.2751 23965TIP3 OH236999 3.207 3.448 9.723 -0.2540 0.2266 0.5024 23965TIP3 H137000 3.300 3.437 9.745 -0.3638 0.6628 1.2454 23965TIP3 H237001 3.178 3.362 9.694 0.5154 0.2109 -0.2705 23966TIP3 OH237002 11.378 6.250 5.067 -0.3983 0.4250 -0.1567 23966TIP3 H137003 11.334 6.165 5.063 -0.6884 0.6218 -1.8255 23966TIP3 H237004 11.470 6.228 5.085 -0.5711 -0.2011 0.0026 23967TIP3 OH237005 4.922 7.929 3.745 -0.0472 0.3994 0.3278 23967TIP3 H137006 4.938 7.933 3.840 0.2654 1.9251 0.2267 23967TIP3 H237007 4.834 7.892 3.738 0.4363 -1.0402 1.1412 23968TIP3 OH237008 11.831 8.061 10.384 -0.3488 0.2814 -0.0809 23968TIP3 H137009 11.749 8.011 10.385 0.4032 -0.9832 -0.0758 23968TIP3 H237010 11.887 8.014 10.321 0.4790 0.9635 0.1267 23969TIP3 OH237011 7.051 4.388 4.089 0.4932 -0.5649 -0.2071 23969TIP3 H137012 7.063 4.441 4.168 -0.5036 2.0822 -1.7216 23969TIP3 H237013 7.132 4.401 4.039 -0.1638 0.4291 -1.0472 23970TIP3 OH237014 11.205 0.461 12.849 -0.0389 0.3717 0.0315 23970TIP3 H137015 11.220 0.498 12.762 1.3469 0.7783 0.4087 23970TIP3 H237016 11.283 0.487 12.900 0.6434 -2.3382 0.5525 23971TIP3 OH237017 1.849 2.887 3.143 -0.8784 0.0968 0.5366 23971TIP3 H137018 1.754 2.902 3.141 -1.1465 -1.4173 0.4549 23971TIP3 H237019 1.875 2.883 3.051 -0.7802 0.2106 0.5584 23972TIP3 OH237020 10.441 8.680 8.393 0.3401 0.0349 0.0252 23972TIP3 H137021 10.462 8.750 8.454 -0.3890 0.9250 -0.7072 23972TIP3 H237022 10.431 8.602 8.447 -0.5270 0.8539 1.0765 23973TIP3 OH237023 5.372 4.775 3.801 -0.2194 -0.1941 -0.2512 23973TIP3 H137024 5.376 4.854 3.747 -2.6965 0.9263 1.0594 23973TIP3 H237025 5.459 4.736 3.792 1.0732 2.5906 -1.0608 23974TIP3 OH237026 11.771 6.367 10.894 -0.1951 0.2330 0.4916 23974TIP3 H137027 11.785 6.279 10.929 -0.6988 -0.0545 -0.0025 23974TIP3 H237028 11.704 6.406 10.950 -0.2335 0.1686 0.4895 23975TIP3 OH237029 1.390 7.396 2.946 0.1084 -0.1400 0.4463 23975TIP3 H137030 1.386 7.332 3.017 0.3496 1.0127 1.5295 23975TIP3 H237031 1.426 7.347 2.872 -2.3606 -1.9917 0.3521 23976TIP3 OH237032 8.557 9.386 0.536 0.6316 0.1650 -0.1472 23976TIP3 H137033 8.642 9.415 0.567 -0.1854 1.3239 1.1400 23976TIP3 H237034 8.574 9.350 0.449 2.3665 0.6742 -0.0557 23977TIP3 OH237035 11.700 1.459 1.128 0.1599 0.4963 -0.1983 23977TIP3 H137036 11.743 1.380 1.161 -0.2420 0.7224 0.9176 23977TIP3 H237037 11.748 1.531 1.170 -0.5599 0.7856 0.1436 23978TIP3 OH237038 8.213 9.323 12.650 -0.5947 0.2645 0.0246 23978TIP3 H137039 8.205 9.262 12.723 2.4868 0.7644 0.8839 23978TIP3 H237040 8.284 9.288 12.596 -0.5394 1.7156 -0.9061 23979TIP3 OH237041 1.376 2.229 0.426 -0.2855 0.5556 -0.7283 23979TIP3 H137042 1.455 2.283 0.422 0.4307 -0.5345 -1.7129 23979TIP3 H237043 1.408 2.139 0.426 -1.5173 0.0961 -0.7171 23980TIP3 OH237044 1.806 0.166 1.785 -0.1719 -0.6683 -0.4742 23980TIP3 H137045 1.734 0.107 1.804 -0.1599 -1.7602 -3.2890 23980TIP3 H237046 1.820 0.215 1.866 -1.7819 -2.8166 1.2080 23981TIP3 OH237047 10.755 7.527 0.980 0.0197 0.3118 0.1386 23981TIP3 H137048 10.847 7.512 0.958 -0.3206 -2.3516 0.2669 23981TIP3 H237049 10.723 7.582 0.909 1.3808 0.1564 -0.6431 23982TIP3 OH237050 5.805 2.859 1.607 0.0214 -0.3554 0.1696 23982TIP3 H137051 5.716 2.892 1.616 -0.1518 -0.0909 -2.0044 23982TIP3 H237052 5.837 2.849 1.697 -2.1504 -0.3687 0.9812 23983TIP3 OH237053 2.389 0.388 3.445 -0.5842 0.4965 0.1753 23983TIP3 H137054 2.330 0.448 3.490 -0.9215 0.5619 -0.3397 23983TIP3 H237055 2.353 0.301 3.461 -1.0437 0.5658 -0.4533 23984TIP3 OH237056 11.023 6.605 5.113 -0.4515 -0.2791 -0.3095 23984TIP3 H137057 11.043 6.512 5.120 -2.7686 -0.7774 0.9779 23984TIP3 H237058 11.095 6.649 5.158 1.3600 -1.2816 -2.0683 23985TIP3 OH237059 2.932 9.814 1.829 0.6941 -0.3948 0.0452 23985TIP3 H137060 3.016 9.860 1.835 -0.0949 1.0309 0.5754 23985TIP3 H237061 2.924 9.767 1.912 0.0819 1.0782 0.8434 23986TIP3 OH237062 3.070 2.779 9.051 -0.0529 -0.3146 -0.3589 23986TIP3 H137063 3.122 2.860 9.050 1.6483 -1.2126 2.4419 23986TIP3 H237064 3.007 2.792 9.121 -0.8484 -0.8552 -0.9557 23987TIP3 OH237065 2.638 4.308 10.736 -0.1005 -0.0063 -0.3956 23987TIP3 H137066 2.623 4.252 10.660 -0.6735 0.7384 -0.8334 23987TIP3 H237067 2.721 4.277 10.772 -0.3122 -1.0087 -0.7448 23988TIP3 OH237068 10.154 2.657 4.208 0.8654 0.5585 0.4405 23988TIP3 H137069 10.242 2.625 4.189 0.6456 0.3582 -0.2736 23988TIP3 H237070 10.098 2.612 4.144 -0.0193 -0.7262 2.0312 23989TIP3 OH237071 3.104 3.437 1.952 -0.1615 -0.1421 0.0617 23989TIP3 H137072 3.119 3.457 2.044 -0.3696 0.6128 -0.0647 23989TIP3 H237073 3.173 3.483 1.905 0.1188 -0.7626 -0.1437 23990TIP3 OH237074 5.811 7.718 9.684 0.1088 0.5507 -0.6286 23990TIP3 H137075 5.772 7.647 9.633 -0.3945 1.0664 -0.9696 23990TIP3 H237076 5.885 7.677 9.729 0.1614 -0.0629 -1.2530 23991TIP3 OH237077 12.261 6.162 11.293 -0.1320 0.0861 0.9714 23991TIP3 H137078 12.250 6.208 11.376 -0.2859 -0.9422 1.5368 23991TIP3 H237079 12.218 6.078 11.306 0.7381 -0.4954 0.1900 23992TIP3 OH237080 1.316 12.020 14.189 0.1851 0.4113 -0.3718 23992TIP3 H137081 1.373 12.021 14.113 -0.8118 0.7774 -1.1428 23992TIP3 H237082 1.249 12.087 14.169 -1.4899 -1.1600 -0.2866 23993TIP3 OH237083 0.869 3.626 10.565 -0.1990 0.2498 0.6325 23993TIP3 H137084 0.801 3.574 10.609 1.6692 -1.4635 1.6586 23993TIP3 H237085 0.951 3.582 10.588 1.0992 0.6839 -2.6745 23994TIP3 OH237086 11.039 10.465 0.233 0.1705 0.0176 0.1521 23994TIP3 H137087 11.004 10.378 0.214 -1.3811 0.6127 0.1926 23994TIP3 H237088 10.978 10.503 0.295 -0.1886 1.8067 -1.2134 23995TIP3 OH237089 3.607 6.082 11.473 0.1276 -0.5878 0.1306 23995TIP3 H137090 3.694 6.085 11.432 -0.6578 1.0752 -1.5975 23995TIP3 H237091 3.548 6.111 11.403 -1.7873 -1.4680 1.3441 23996TIP3 OH237092 2.919 8.276 1.071 -0.1263 0.4832 -0.1174 23996TIP3 H137093 2.891 8.352 1.020 0.5511 0.1332 -1.0369 23996TIP3 H237094 2.875 8.202 1.029 -1.4590 0.4354 1.2948 23997TIP3 OH237095 6.787 2.902 12.913 -0.3219 -0.1075 0.4012 23997TIP3 H137096 6.776 2.912 13.007 -2.0561 3.8990 0.0051 23997TIP3 H237097 6.873 2.939 12.894 -0.4810 0.2225 0.3155 23998TIP3 OH237098 8.963 2.348 4.920 0.5379 -0.1083 -0.3334 23998TIP3 H137099 8.940 2.317 5.007 -1.4092 -1.0222 -1.1149 23998TIP3 H237100 8.905 2.423 4.905 2.6920 1.7625 0.1178 23999TIP3 OH237101 4.979 5.134 2.258 -0.7518 -0.7000 0.7052 23999TIP3 H137102 5.011 5.163 2.173 -0.9736 -1.8297 0.2094 23999TIP3 H237103 5.055 5.140 2.316 -0.7156 0.5070 0.5483 24000TIP3 OH237104 0.300 1.609 1.561 0.8953 -0.1777 0.1566 24000TIP3 H137105 0.255 1.525 1.550 0.0439 0.0873 1.3705 24000TIP3 H237106 0.234 1.674 1.538 1.5694 0.1878 -0.8345 24001TIP3 OH237107 11.434 4.345 3.777 -0.0707 -0.3248 -0.2112 24001TIP3 H137108 11.391 4.428 3.797 1.6617 0.6765 -0.4597 24001TIP3 H237109 11.507 4.369 3.720 1.8832 -1.6825 1.5827 24002TIP3 OH237110 0.212 6.179 5.196 0.0039 0.3331 -0.1837 24002TIP3 H137111 0.271 6.246 5.230 1.2215 -0.3706 -0.8664 24002TIP3 H237112 0.263 6.132 5.130 -0.3859 -2.0055 1.0560 24003TIP3 OH237113 3.059 8.694 9.973 -0.1920 0.2390 -0.0176 24003TIP3 H137114 3.081 8.781 10.008 -0.5686 -0.4927 2.2274 24003TIP3 H237115 2.964 8.690 9.976 -0.2159 0.0144 -0.8642 24004TIP3 OH237116 7.040 11.505 9.937 0.0551 -1.0268 -0.2357 24004TIP3 H137117 7.088 11.587 9.951 0.6723 -1.3045 -0.6463 24004TIP3 H237118 7.040 11.462 10.023 -0.7529 -0.3544 0.1129 24005TIP3 OH237119 1.214 0.341 9.498 -0.3721 -0.5367 -0.4114 24005TIP3 H137120 1.278 0.385 9.554 2.2459 -2.7708 -1.3895 24005TIP3 H237121 1.233 0.374 9.410 -1.2059 -0.5701 -0.6101 24006TIP3 OH237122 1.230 11.120 9.442 0.0166 0.2771 0.2647 24006TIP3 H137123 1.263 11.119 9.353 1.0853 0.5269 0.6428 24006TIP3 H237124 1.157 11.181 9.440 1.1829 1.7124 -0.0667 24007TIP3 OH237125 4.568 5.233 13.269 0.3365 -0.5780 -0.3536 24007TIP3 H137126 4.540 5.155 13.222 0.3184 -0.5464 -0.3959 24007TIP3 H237127 4.647 5.206 13.316 -1.4049 -1.5702 2.2410 24008TIP3 OH237128 0.151 10.864 11.033 -0.2359 -0.3231 0.3250 24008TIP3 H137129 0.197 10.873 11.116 -0.9300 1.8816 0.5309 24008TIP3 H237130 0.179 10.939 10.981 0.0882 -1.5904 -1.4371 24009TIP3 OH237131 1.553 3.998 11.024 -0.2685 -0.2152 -0.5170 24009TIP3 H137132 1.532 3.926 11.083 -1.6824 0.5904 0.0004 24009TIP3 H237133 1.647 4.013 11.037 -0.5337 -0.0662 1.5607 24010TIP3 OH237134 1.595 9.271 12.517 -0.6156 -0.1571 0.0765 24010TIP3 H137135 1.523 9.216 12.547 -0.8659 -1.2562 -2.2530 24010TIP3 H237136 1.666 9.209 12.496 0.5226 0.7834 1.0356 24011TIP3 OH237137 9.151 5.099 2.312 0.5123 0.5336 0.0787 24011TIP3 H137138 9.087 5.128 2.247 0.5990 -1.9674 -1.2776 24011TIP3 H237139 9.129 5.148 2.391 -1.1066 1.9747 -1.1829 24012TIP3 OH237140 11.393 4.986 13.569 0.5473 -0.2460 -0.5778 24012TIP3 H137141 11.449 5.043 13.622 -0.6504 1.3480 -0.9582 24012TIP3 H237142 11.372 4.913 13.626 0.3577 0.7769 0.7180 24013TIP3 OH237143 7.829 1.499 1.870 0.3296 -0.1879 0.3465 24013TIP3 H137144 7.864 1.420 1.828 -0.8255 0.0752 -1.1998 24013TIP3 H237145 7.904 1.559 1.874 0.6193 -0.4451 -0.8243 24014TIP3 OH237146 3.970 0.097 11.797 0.1664 0.3921 0.3466 24014TIP3 H137147 3.915 0.164 11.839 0.1026 -0.1151 1.0786 24014TIP3 H237148 3.998 0.138 11.715 -0.3493 1.0985 0.5113 24015TIP3 OH237149 3.264 1.777 13.825 0.1331 0.4526 -0.1018 24015TIP3 H137150 3.198 1.763 13.758 0.1314 -0.0584 0.0018 24015TIP3 H237151 3.264 1.871 13.840 0.3035 0.6017 -0.9915 24016TIP3 OH237152 7.600 10.160 13.032 -0.0136 0.4891 -0.7492 24016TIP3 H137153 7.555 10.165 12.948 -0.2570 0.7683 -0.6046 24016TIP3 H237154 7.653 10.081 13.027 -1.2480 -0.3762 -0.5690 24017TIP3 OH237155 0.931 5.582 0.900 0.3367 -0.0623 -0.2489 24017TIP3 H137156 0.943 5.509 0.960 -1.2835 0.2325 0.4837 24017TIP3 H237157 0.923 5.541 0.814 -3.9592 -1.1835 0.4902 24018TIP3 OH237158 7.682 6.490 5.465 -0.6754 -0.2683 -0.0287 24018TIP3 H137159 7.679 6.492 5.560 2.6543 -0.7102 0.1914 24018TIP3 H237160 7.722 6.573 5.440 -1.2713 -0.2675 -1.0636 24019TIP3 OH237161 11.019 5.918 9.258 -0.9244 0.1267 -0.3702 24019TIP3 H137162 10.966 5.981 9.306 0.2083 0.6632 0.2211 24019TIP3 H237163 10.990 5.926 9.167 0.7578 3.2510 -0.7578 24020TIP3 OH237164 7.686 2.057 4.171 0.1863 0.1078 -0.0711 24020TIP3 H137165 7.770 2.061 4.218 -0.7533 3.3176 1.6184 24020TIP3 H237166 7.634 1.993 4.220 1.1236 -0.8167 -0.2499 24021TIP3 OH237167 12.214 11.804 14.233 0.5197 -0.0573 0.5805 24021TIP3 H137168 12.247 11.732 14.180 -0.7271 1.1784 -2.0759 24021TIP3 H237169 12.220 11.773 0.090 0.4387 -3.2676 -0.4160 24022TIP3 OH237170 1.942 5.355 13.599 -0.2536 -0.0384 -0.8661 24022TIP3 H137171 2.014 5.414 13.619 0.8536 -1.4378 -0.5481 24022TIP3 H237172 1.962 5.276 13.648 -1.9668 -0.5017 -0.8624 24023TIP3 OH237173 7.172 10.682 4.543 0.3372 0.2453 0.2019 24023TIP3 H137174 7.085 10.648 4.564 0.3351 -0.0314 -0.2210 24023TIP3 H237175 7.207 10.618 4.480 1.5773 -0.6688 1.7399 24024TIP3 OH237176 1.621 5.013 10.098 -0.3491 -0.1345 -0.3574 24024TIP3 H137177 1.711 4.980 10.100 -0.4093 -0.2700 0.8135 24024TIP3 H237178 1.571 4.941 10.059 -0.1194 -0.5182 0.0374 24025TIP3 OH237179 6.749 10.139 10.425 0.8013 -0.6822 -0.2240 24025TIP3 H137180 6.743 10.044 10.431 0.6257 -0.6364 0.3215 24025TIP3 H237181 6.822 10.154 10.364 1.6671 -1.1637 0.6565 24026TIP3 OH237182 10.415 1.235 13.210 -0.8911 -0.4124 -0.1553 24026TIP3 H137183 10.370 1.162 13.168 -0.7805 -0.8599 0.4830 24026TIP3 H237184 10.502 1.201 13.229 -1.5767 -0.9910 2.3588 24027TIP3 OH237185 7.486 11.417 1.984 0.4357 -0.2667 0.2316 24027TIP3 H137186 7.531 11.395 2.065 1.3808 0.6968 -0.0228 24027TIP3 H237187 7.556 11.437 1.922 -0.2727 -0.9908 -0.8345 24028TIP3 OH237188 9.629 1.489 0.327 -0.1984 -0.6734 0.3348 24028TIP3 H137189 9.646 1.463 0.236 -0.9014 0.1456 -0.0379 24028TIP3 H237190 9.615 1.406 0.373 0.4319 -1.1074 -0.2433 24029TIP3 OH237191 3.431 2.851 14.060 -0.6424 -0.2072 -0.1039 24029TIP3 H137192 3.508 2.876 14.009 0.8779 1.4219 2.7835 24029TIP3 H237193 3.424 2.756 14.048 1.9135 -0.4158 -0.3360 24030TIP3 OH237194 9.995 9.625 13.273 0.5615 -0.1672 -0.1058 24030TIP3 H137195 10.070 9.573 13.245 2.4112 1.4730 1.5272 24030TIP3 H237196 9.922 9.562 13.276 2.1060 -2.0808 -0.6429 24031TIP3 OH237197 6.897 3.466 2.192 -0.2079 -0.2555 -0.3095 24031TIP3 H137198 6.864 3.389 2.146 -0.4253 -1.0077 1.0500 24031TIP3 H237199 6.876 3.539 2.134 0.6307 -1.2662 -1.9547 24032TIP3 OH237200 1.132 3.863 0.713 -0.2213 0.0511 -0.4498 24032TIP3 H137201 1.226 3.878 0.726 0.0599 0.3040 -2.5038 24032TIP3 H237202 1.090 3.940 0.751 0.4747 0.5281 -0.6294 24033TIP3 OH237203 9.122 11.132 12.136 -0.7985 0.0886 0.3554 24033TIP3 H137204 9.115 11.078 12.214 0.1981 0.1007 0.4659 24033TIP3 H237205 9.177 11.081 12.076 0.7260 1.2220 0.7183 24034TIP3 OH237206 11.002 5.207 2.981 0.0713 -0.7011 0.8640 24034TIP3 H137207 11.086 5.198 2.935 -0.5194 0.0470 -0.4075 24034TIP3 H237208 10.969 5.117 2.988 -1.5212 -0.6745 -3.5377 24035TIP3 OH237209 7.582 1.791 9.936 -0.0565 -0.0910 0.4863 24035TIP3 H137210 7.518 1.858 9.912 -0.0350 -0.8560 -2.0545 24035TIP3 H237211 7.656 1.840 9.973 -1.7705 0.8439 2.9013 24036TIP3 OH237212 8.156 8.986 11.083 0.0238 0.0850 0.3299 24036TIP3 H137213 8.140 9.065 11.031 -1.1441 -0.2619 0.1408 24036TIP3 H237214 8.122 8.915 11.029 0.8677 -0.5317 0.5978 24037TIP3 OH237215 7.816 7.252 1.239 -0.2235 -0.1974 -0.6325 24037TIP3 H137216 7.844 7.301 1.317 0.8045 1.3841 -1.9275 24037TIP3 H237217 7.808 7.161 1.269 1.2420 0.1807 1.0668 24038TIP3 OH237218 2.628 0.717 1.995 0.1535 -0.1252 -0.0202 24038TIP3 H137219 2.660 0.675 1.915 0.9331 -0.0612 0.2489 24038TIP3 H237220 2.622 0.810 1.973 0.2686 -0.1221 -0.0406 24039TIP3 OH237221 0.441 1.627 12.089 0.3963 0.1764 0.2377 24039TIP3 H137222 0.430 1.688 12.017 1.6183 -0.5447 -0.5959 24039TIP3 H237223 0.426 1.680 12.168 1.1888 1.5076 -0.4668 24040TIP3 OH237224 8.376 1.673 11.639 0.5122 -0.1054 0.3669 24040TIP3 H137225 8.403 1.582 11.632 0.3773 -0.0448 -1.3042 24040TIP3 H237226 8.437 1.711 11.702 1.3409 -1.0795 0.1767 24041TIP3 OH237227 9.817 6.657 11.158 0.4303 0.3283 -0.0393 24041TIP3 H137228 9.770 6.618 11.084 2.3163 0.3944 -1.3259 24041TIP3 H237229 9.771 6.624 11.236 0.1971 -2.1813 -1.1380 24042TIP3 OH237230 9.719 4.860 5.040 0.4079 0.0351 -0.3915 24042TIP3 H137231 9.657 4.884 5.109 0.7531 -1.0078 0.3056 24042TIP3 H237232 9.707 4.927 4.973 -0.0457 0.9993 0.6145 24043TIP3 OH237233 10.079 11.086 12.838 -0.3561 -0.2512 -0.2664 24043TIP3 H137234 10.028 11.160 12.807 -1.2303 -1.0456 -0.7998 24043TIP3 H237235 10.163 11.094 12.793 0.8375 2.1692 2.0926 24044TIP3 OH237236 11.106 10.065 0.171 -0.8536 0.0645 -0.3392 24044TIP3 H137237 11.105 10.023 0.257 0.1150 2.0099 0.6911 24044TIP3 H237238 11.016 10.095 0.158 -0.7555 0.8076 0.5774 24045TIP3 OH237239 0.154 1.164 12.315 -0.0891 0.1877 0.2933 24045TIP3 H137240 0.092 1.211 12.370 0.7706 0.8532 0.7164 24045TIP3 H237241 0.109 1.083 12.292 -0.9825 0.5089 0.8547 24046TIP3 OH237242 11.748 9.497 5.256 -0.4419 -0.4549 0.0798 24046TIP3 H137243 11.757 9.582 5.299 1.0957 -0.8897 0.6818 24046TIP3 H237244 11.654 9.480 5.256 -0.8199 1.3884 -0.3851 24047TIP3 OH237245 10.721 2.779 13.468 0.2181 -0.0596 -0.1423 24047TIP3 H137246 10.657 2.845 13.444 -1.3586 -0.7445 1.9037 24047TIP3 H237247 10.766 2.816 13.545 0.6675 -0.5670 -0.1499 24048TIP3 OH237248 11.661 3.704 10.537 -0.3614 -0.4533 -0.0632 24048TIP3 H137249 11.719 3.683 10.610 -0.1345 1.8431 0.4928 24048TIP3 H237250 11.666 3.628 10.479 1.8945 -1.0142 0.7900 24049TIP3 OH237251 10.451 7.796 13.665 0.3346 0.0231 -0.2993 24049TIP3 H137252 10.519 7.797 13.732 -0.8360 1.8723 0.9267 24049TIP3 H237253 10.497 7.770 13.585 2.0352 -0.8326 0.9014 24050TIP3 OH237254 5.472 5.207 2.052 0.3751 -0.1018 0.0341 24050TIP3 H137255 5.459 5.301 2.066 0.1059 -0.5808 4.3436 24050TIP3 H237256 5.567 5.195 2.056 0.3478 -0.1346 0.5921 24051TIP3 OH237257 6.494 7.542 0.179 0.0916 0.0712 1.0589 24051TIP3 H137258 6.550 7.613 0.212 0.8534 0.3034 -0.6161 24051TIP3 H237259 6.530 7.463 0.217 0.3034 0.4236 1.5982 24052TIP3 OH237260 11.469 11.128 5.037 -0.3126 0.3502 -0.1746 24052TIP3 H137261 11.490 11.167 5.122 0.2839 -1.7318 0.7090 24052TIP3 H237262 11.383 11.088 5.050 -0.7874 1.1049 -0.9643 24053TIP3 OH237263 9.043 0.555 10.343 0.5677 0.2731 0.2224 24053TIP3 H137264 8.975 0.617 10.314 -0.1446 -0.7980 -0.4997 24053TIP3 H237265 9.121 0.609 10.356 -0.3037 1.4771 0.6515 24054TIP3 OH237266 5.648 11.975 10.975 -0.0402 -0.1259 0.2328 24054TIP3 H137267 5.654 11.880 10.984 1.6953 -0.2912 -1.8165 24054TIP3 H237268 5.557 11.996 10.998 0.1773 -1.8778 3.3181 24055TIP3 OH237269 11.256 9.932 9.943 -0.2306 0.3227 -0.1540 24055TIP3 H137270 11.277 9.871 9.872 -1.0964 -0.0916 -0.0658 24055TIP3 H237271 11.162 9.920 9.958 -0.4598 1.8021 -0.2562 24056TIP3 OH237272 3.451 6.814 12.430 -0.1422 -0.1895 -0.5733 24056TIP3 H137273 3.542 6.827 12.458 -0.2075 1.3542 -0.9745 24056TIP3 H237274 3.456 6.808 12.335 -0.4734 0.1734 -0.6163 24057TIP3 OH237275 9.135 4.724 1.100 0.4831 0.1300 0.4316 24057TIP3 H137276 9.164 4.643 1.058 -0.6525 -0.8998 1.5401 24057TIP3 H237277 9.157 4.712 1.193 -0.6739 0.6069 0.7888 24058TIP3 OH237278 0.206 9.677 3.697 -0.2588 -0.0917 -0.3644 24058TIP3 H137279 0.141 9.697 3.765 -0.6933 -0.5385 -0.6360 24058TIP3 H237280 0.229 9.763 3.660 0.3645 0.2025 0.6831 24059TIP3 OH237281 0.050 3.081 14.016 -0.0055 0.1210 0.0257 24059TIP3 H137282 0.037 3.122 14.102 1.5875 1.8508 -0.4870 24059TIP3 H237283 12.223 3.068 13.982 -0.7146 -1.2207 2.1466 24060TIP3 OH237284 4.278 9.698 1.107 -0.1190 0.1799 0.2049 24060TIP3 H137285 4.247 9.612 1.134 0.8551 0.1766 1.3724 24060TIP3 H237286 4.303 9.742 1.188 2.1122 0.4844 -0.5696 24061TIP3 OH237287 0.204 6.719 13.035 -0.1239 -0.5607 0.6697 24061TIP3 H137288 0.241 6.714 13.123 1.3682 -2.2691 0.0066 24061TIP3 H237289 0.215 6.631 12.999 1.9888 0.7410 -2.2510 24062TIP3 OH237290 11.140 9.394 0.177 -0.5750 -0.0048 -0.3007 24062TIP3 H137291 11.100 9.480 0.184 1.7302 1.0982 0.2483 24062TIP3 H237292 11.195 9.399 0.098 1.3009 -0.1542 0.9356 24063TIP3 OH237293 6.172 4.927 3.301 0.4750 0.2534 -0.2724 24063TIP3 H137294 6.217 5.006 3.333 1.0187 -0.4890 0.8620 24063TIP3 H237295 6.135 4.888 3.379 0.4034 -0.7366 -0.7944 24064TIP3 OH237296 1.728 4.500 0.522 0.5289 0.4196 0.1758 24064TIP3 H137297 1.707 4.524 0.432 1.3170 -1.3363 -0.5188 24064TIP3 H237298 1.645 4.505 0.569 0.1410 1.4786 -0.6104 24065TIP3 OH237299 11.158 1.190 4.699 -0.1538 0.0929 -0.5527 24065TIP3 H137300 11.065 1.209 4.686 -0.0670 1.0095 0.0035 24065TIP3 H237301 11.190 1.264 4.753 0.3314 -1.4833 1.4593 24066TIP3 OH237302 3.984 9.510 4.782 -0.5809 0.4062 -0.0678 24066TIP3 H137303 3.912 9.532 4.841 -0.4484 -0.0565 0.2693 24066TIP3 H237304 3.948 9.524 4.694 -1.3110 -0.5129 0.0724 24067TIP3 OH237305 1.350 11.746 12.149 -0.1131 0.3084 -0.1294 24067TIP3 H137306 1.354 11.833 12.189 2.1349 0.0364 0.3777 24067TIP3 H237307 1.320 11.688 12.220 3.3478 -0.0830 1.2073 24068TIP3 OH237308 2.545 2.084 3.405 -0.2774 -0.3714 -0.1619 24068TIP3 H137309 2.620 2.065 3.348 -0.4208 -1.0249 -0.1507 24068TIP3 H237310 2.570 2.046 3.489 -0.1065 0.5078 0.1948 24069TIP3 OH237311 1.046 3.554 1.350 -0.2857 -0.4628 0.3631 24069TIP3 H137312 0.983 3.490 1.384 -0.2822 -1.0660 -0.7434 24069TIP3 H237313 1.027 3.560 1.256 -1.5378 2.5329 0.6672 24070TIP3 OH237314 3.855 10.482 14.068 0.7854 0.1771 -0.0309 24070TIP3 H137315 3.943 10.518 14.061 0.0703 1.9612 -0.3211 24070TIP3 H237316 3.867 10.400 14.117 2.6133 0.2591 -0.2569 24071TIP3 OH237317 5.227 5.904 1.291 -0.6837 0.3703 -0.2579 24071TIP3 H137318 5.152 5.889 1.349 0.2825 -0.5939 0.7885 24071TIP3 H237319 5.239 5.999 1.292 0.0400 0.3323 2.1685 24072TIP3 OH237320 1.618 2.901 10.942 -0.4587 0.1412 -0.2794 24072TIP3 H137321 1.613 2.954 11.022 -0.9226 0.1961 -0.3409 24072TIP3 H237322 1.674 2.827 10.966 -1.2136 -0.2438 0.3378 24073TIP3 OH237323 9.583 0.361 10.051 -0.0414 0.1846 -0.0892 24073TIP3 H137324 9.663 0.408 10.074 0.0550 -0.1732 0.3128 24073TIP3 H237325 9.542 0.415 9.983 1.1572 -0.2169 -1.1870 24074TIP3 OH237326 8.438 9.489 9.757 -0.1651 -0.3061 -0.5401 24074TIP3 H137327 8.386 9.543 9.816 0.1082 0.2591 -0.8100 24074TIP3 H237328 8.400 9.401 9.765 -0.6201 -0.0744 -0.1087 24075TIP3 OH237329 3.585 5.254 0.387 0.2152 -0.1002 -0.6328 24075TIP3 H137330 3.516 5.264 0.321 0.6798 0.6399 -1.0173 24075TIP3 H237331 3.542 5.279 0.469 0.0066 0.3258 -0.8632 24076TIP3 OH237332 0.270 6.908 11.482 -0.1930 -0.9128 -0.4522 24076TIP3 H137333 0.301 6.918 11.572 0.2378 -0.1229 -0.6832 24076TIP3 H237334 0.193 6.852 11.489 -0.4406 -0.4653 0.4679 24077TIP3 OH237335 2.381 2.827 13.251 -0.1008 0.3306 -0.2198 24077TIP3 H137336 2.334 2.787 13.178 -3.1002 0.6797 1.3613 24077TIP3 H237337 2.384 2.920 13.229 -0.5583 0.3671 -0.1281 24078TIP3 OH237338 8.691 0.831 12.661 -0.4498 -0.8524 -0.8872 24078TIP3 H137339 8.784 0.855 12.665 0.0639 -2.7298 -0.7008 24078TIP3 H237340 8.676 0.808 12.569 -1.1836 0.9939 -1.2704 24079TIP3 OH237341 11.531 7.155 4.013 -0.3885 0.5163 -0.9107 24079TIP3 H137342 11.514 7.096 3.940 -0.1348 -0.1743 -0.4202 24079TIP3 H237343 11.624 7.178 4.005 -0.0359 -0.5571 -0.1013 24080TIP3 OH237344 5.668 8.058 1.865 0.2223 -0.2251 -0.4927 24080TIP3 H137345 5.706 8.140 1.896 0.5255 -0.1065 -1.1639 24080TIP3 H237346 5.608 8.031 1.935 0.1389 0.5526 -0.2545 24081TIP3 OH237347 4.625 4.182 11.196 0.0580 -0.2323 -0.0398 24081TIP3 H137348 4.620 4.109 11.134 1.3961 -1.2619 0.9865 24081TIP3 H237349 4.679 4.148 11.268 -1.0910 1.0343 1.5109 24082TIP3 OH237350 1.664 4.640 14.049 0.3644 0.0469 0.6271 24082TIP3 H137351 1.757 4.663 14.039 0.0188 0.8346 -0.9969 24082TIP3 H237352 1.665 4.559 14.101 1.9133 0.4607 1.2952 24083TIP3 OH237353 11.588 1.281 10.021 0.0586 -0.8710 -0.1853 24083TIP3 H137354 11.565 1.200 9.975 -0.6792 -1.5050 1.2443 24083TIP3 H237355 11.503 1.319 10.045 0.3505 -1.9902 3.0531 24084TIP3 OH237356 5.857 11.111 14.060 -0.2530 -0.1277 0.2550 24084TIP3 H137357 5.818 11.101 13.973 2.2271 -0.2151 -0.9168 24084TIP3 H237358 5.825 11.034 14.108 -1.2360 -0.3697 -0.7280 24085TIP3 OH237359 9.888 7.968 1.795 -0.3226 0.4381 -0.5509 24085TIP3 H137360 9.867 8.047 1.845 0.6483 1.3263 -1.4795 24085TIP3 H237361 9.905 7.901 1.861 -0.9742 1.0511 0.2619 24086TIP3 OH237362 4.268 1.101 13.038 -0.4207 -0.0677 0.2122 24086TIP3 H137363 4.203 1.141 12.980 -0.1665 -0.7212 -0.5478 24086TIP3 H237364 4.218 1.041 13.092 -0.5534 -0.0337 0.1292 24087TIP3 OH237365 0.999 5.011 13.866 0.3681 -0.2750 -0.2663 24087TIP3 H137366 1.082 4.965 13.855 0.9703 0.9246 -1.0750 24087TIP3 H237367 0.997 5.036 13.958 0.7782 -0.5373 -0.1864 24088TIP3 OH237368 2.964 1.562 10.908 -0.1907 -0.7052 -0.1386 24088TIP3 H137369 3.004 1.600 10.830 1.0516 -0.1637 0.7187 24088TIP3 H237370 3.000 1.613 10.981 -1.4892 -1.0385 0.7870 24089TIP3 OH237371 8.578 0.257 4.426 -0.1983 -0.0493 0.3070 24089TIP3 H137372 8.535 0.191 4.371 -0.4505 1.6488 -1.6348 24089TIP3 H237373 8.512 0.281 4.491 -0.8877 -0.0925 -0.3679 24090TIP3 OH237374 2.135 11.826 13.497 -0.3917 0.0121 0.4057 24090TIP3 H137375 2.138 11.799 13.589 0.0806 -0.3757 0.2816 24090TIP3 H237376 2.190 11.904 13.494 -0.8622 0.3536 0.5554 24091TIP3 OH237377 4.005 8.940 10.287 0.2914 0.1214 -0.8200 24091TIP3 H137378 4.073 8.948 10.219 0.6168 -1.2867 -0.6781 24091TIP3 H237379 3.946 9.013 10.269 2.2964 1.9648 -0.4044 24092TIP3 OH237380 0.316 11.539 4.672 -0.4940 -0.0493 -0.2561 24092TIP3 H137381 0.229 11.533 4.711 -1.1337 -0.1046 -1.6190 24092TIP3 H237382 0.348 11.626 4.696 -1.4553 0.4594 -0.7646 24093TIP3 OH237383 3.857 0.853 0.485 0.0994 -0.6391 0.4321 24093TIP3 H137384 3.934 0.806 0.452 0.2585 -0.1251 0.0463 24093TIP3 H237385 3.838 0.918 0.417 -1.3330 -1.4508 0.0057 24094TIP3 OH237386 1.612 9.541 10.076 -0.1991 -0.3755 -0.5759 24094TIP3 H137387 1.663 9.622 10.078 0.3830 -0.7016 -1.7637 24094TIP3 H237388 1.552 9.550 10.151 2.5864 -0.6687 1.8795 24095TIP3 OH237389 8.666 8.452 13.110 -0.3790 -0.4210 -1.1127 24095TIP3 H137390 8.740 8.439 13.169 -1.6366 -1.4814 0.3274 24095TIP3 H237391 8.660 8.371 13.060 0.7815 0.5392 -2.8902 24096TIP3 OH237392 9.222 2.255 3.669 0.2608 -0.0189 -0.1937 24096TIP3 H137393 9.144 2.274 3.721 1.2150 -0.1907 1.3529 24096TIP3 H237394 9.245 2.165 3.692 1.6658 0.4593 0.4148 24097TIP3 OH237395 8.331 2.658 3.536 -0.1350 0.3937 -0.0543 24097TIP3 H137396 8.308 2.751 3.539 -0.7725 0.2478 -0.2368 24097TIP3 H237397 8.320 2.627 3.626 -0.8062 0.2893 -0.1727 24098TIP3 OH237398 9.703 0.209 1.255 -0.7263 -0.5846 0.3300 24098TIP3 H137399 9.616 0.229 1.289 -1.1481 -1.4674 -0.2084 24098TIP3 H237400 9.688 0.147 1.185 0.3305 -0.5922 0.0907 24099TIP3 OH237401 6.779 11.253 13.254 -0.4741 0.5136 -0.0699 24099TIP3 H137402 6.805 11.268 13.163 -0.0562 1.3078 0.1722 24099TIP3 H237403 6.810 11.330 13.301 0.9882 -0.7075 1.0896 24100TIP3 OH237404 5.646 12.198 10.102 0.0173 0.7137 0.5808 24100TIP3 H137405 5.704 0.008 10.128 0.5146 0.6062 -0.2194 24100TIP3 H237406 5.605 12.169 10.185 2.6781 -0.6083 1.5559 24101TIP3 OH237407 1.605 3.984 13.813 -0.0395 -0.3864 0.2299 24101TIP3 H137408 1.563 3.990 13.727 -0.5213 -2.5611 0.2679 24101TIP3 H237409 1.668 3.913 13.805 1.3875 0.7215 1.1173 24102TIP3 OH237410 10.166 2.042 12.398 -0.0425 -0.1082 0.4512 24102TIP3 H137411 10.089 2.078 12.442 -1.6443 -0.9338 -1.4783 24102TIP3 H237412 10.214 1.996 12.467 -1.2852 0.3933 1.7074 24103TIP3 OH237413 1.466 2.240 3.653 0.7140 -0.5333 0.2026 24103TIP3 H137414 1.421 2.267 3.573 0.0790 -1.4086 0.2424 24103TIP3 H237415 1.403 2.258 3.723 1.6484 1.1869 0.6609 24104TIP3 OH237416 2.183 9.557 11.323 -0.0195 0.4301 0.2699 24104TIP3 H137417 2.125 9.546 11.247 1.6984 -0.2997 -1.0050 24104TIP3 H237418 2.174 9.475 11.372 -0.3056 0.4598 0.2721 24105TIP3 OH237419 7.180 0.671 0.654 -0.0516 0.3979 0.0806 24105TIP3 H137420 7.187 0.760 0.620 -0.3394 0.3055 -0.2327 24105TIP3 H237421 7.269 0.636 0.651 -0.0970 0.3399 -0.7286 24106TIP3 OH237422 8.089 11.546 13.937 0.1146 -0.2673 0.6502 24106TIP3 H137423 8.161 11.490 13.909 0.1850 -0.5564 1.3932 24106TIP3 H237424 8.066 11.514 14.024 0.7608 1.4089 1.4922 24107TIP3 OH237425 12.173 7.088 4.004 -0.6684 -0.0540 -0.6956 24107TIP3 H137426 0.003 7.068 3.983 -0.6712 -0.4754 -0.3139 24107TIP3 H237427 12.128 7.089 3.920 -0.3415 0.0153 -0.8719 24108TIP3 OH237428 8.011 11.963 5.674 0.5485 0.5320 0.1568 24108TIP3 H137429 7.916 11.969 5.685 0.4230 -0.0902 -0.5291 24108TIP3 H237430 8.032 12.032 5.610 0.6428 1.0353 0.7194 24109TIP3 OH237431 8.604 11.258 3.529 -0.2726 0.4939 0.0815 24109TIP3 H137432 8.684 11.238 3.577 -0.3069 -1.3134 -0.5539 24109TIP3 H237433 8.622 11.231 3.439 -1.7038 -0.2909 0.0075 24110TIP3 OH237434 9.643 9.069 3.266 -0.3798 0.4786 -0.4283 24110TIP3 H137435 9.635 9.044 3.174 0.4027 2.0723 -0.9721 24110TIP3 H237436 9.689 9.153 3.264 -1.6463 1.2720 1.3397 24111TIP3 OH237437 4.498 11.297 2.130 -0.3810 -0.0813 -0.0152 24111TIP3 H137438 4.562 11.300 2.201 -0.0940 -1.1959 -0.2092 24111TIP3 H237439 4.514 11.378 2.080 2.1959 -1.1992 -1.1829 24112TIP3 OH237440 6.211 1.538 13.663 0.1105 -0.0663 0.1571 24112TIP3 H137441 6.283 1.599 13.681 -0.6270 1.1296 -0.7187 24112TIP3 H237442 6.148 1.554 13.733 -0.2567 0.4942 -0.2873 24113TIP3 OH237443 3.777 8.810 2.169 -0.0524 0.1939 0.0512 24113TIP3 H137444 3.758 8.893 2.213 -2.4910 -0.6749 0.7912 24113TIP3 H237445 3.830 8.761 2.232 -1.8905 -0.2743 1.3053 24114TIP3 OH237446 8.665 1.617 2.964 0.3795 -0.0090 -0.1775 24114TIP3 H137447 8.663 1.521 2.958 -2.1091 -0.2176 1.9218 24114TIP3 H237448 8.614 1.646 2.889 0.4609 -0.3880 -0.3845 24115TIP3 OH237449 2.906 11.620 9.777 0.1273 0.2206 0.0885 24115TIP3 H137450 2.969 11.692 9.783 0.6653 -0.3282 1.8581 24115TIP3 H237451 2.822 11.663 9.764 0.5348 1.1464 0.3719 24116TIP3 OH237452 5.306 5.805 2.715 -0.6665 -0.4800 -0.3402 24116TIP3 H137453 5.293 5.899 2.705 -1.5496 -0.5251 0.2751 24116TIP3 H237454 5.335 5.794 2.805 3.2773 -0.4671 -1.4226 24117TIP3 OH237455 7.756 8.564 11.787 -0.1449 -0.4101 0.0979 24117TIP3 H137456 7.824 8.599 11.844 -0.5888 -1.2895 1.2132 24117TIP3 H237457 7.708 8.642 11.757 0.1810 0.0773 0.8178 24118TIP3 OH237458 1.642 6.486 9.493 -0.5996 0.0533 0.2575 24118TIP3 H137459 1.576 6.537 9.446 -0.6540 0.0995 0.3848 24118TIP3 H237460 1.725 6.515 9.457 -0.7133 -1.0881 -0.9991 24119TIP3 OH237461 3.982 11.900 0.359 -0.2958 0.1057 -0.0647 24119TIP3 H137462 3.979 11.834 0.290 -0.6176 0.7277 -0.6627 24119TIP3 H237463 3.959 11.853 0.439 1.9690 -1.0477 -0.0125 24120TIP3 OH237464 2.285 10.721 9.103 -0.2315 -0.6165 0.6904 24120TIP3 H137465 2.208 10.732 9.047 0.9708 0.3091 -0.8512 24120TIP3 H237466 2.357 10.707 9.042 0.9925 -0.4945 2.0571 24121TIP3 OH237467 7.902 0.671 11.677 0.4932 0.4885 0.3321 24121TIP3 H137468 7.894 0.761 11.645 1.0897 0.1214 -0.9300 24121TIP3 H237469 7.890 0.617 11.599 -0.3119 -0.5574 1.1478 24122TIP3 OH237470 6.979 10.820 10.818 -0.6517 -0.6046 0.1294 24122TIP3 H137471 7.037 10.854 10.750 -2.9536 -1.1447 -2.2478 24122TIP3 H237472 7.007 10.730 10.831 -0.1814 -0.4894 -0.0707 24123TIP3 OH237473 8.594 10.680 13.339 -0.3618 0.4629 0.1576 24123TIP3 H137474 8.619 10.742 13.407 1.0120 -0.2637 0.3422 24123TIP3 H237475 8.498 10.685 13.336 -0.3855 1.1927 1.4756 24124TIP3 OH237476 2.797 11.451 11.751 -0.0754 0.2359 -0.5785 24124TIP3 H137477 2.776 11.394 11.824 -0.2551 0.7248 -0.2422 24124TIP3 H237478 2.713 11.489 11.725 0.0748 0.5389 -0.6306 24125TIP3 OH237479 10.392 11.000 13.464 0.0846 -0.2963 0.3356 24125TIP3 H137480 10.440 11.075 13.499 1.8334 -1.0930 -0.2511 24125TIP3 H237481 10.327 11.039 13.406 -0.9761 0.8889 2.1818 24126TIP3 OH237482 10.566 2.511 12.746 0.2115 0.4874 -0.7002 24126TIP3 H137483 10.554 2.539 12.836 1.0852 1.2008 -0.7830 24126TIP3 H237484 10.498 2.446 12.731 0.5722 -0.2629 0.7258 24127TIP3 OH237485 3.668 2.073 13.666 0.3770 -0.4414 0.2168 24127TIP3 H137486 3.580 2.083 13.702 0.2938 -0.5554 0.0415 24127TIP3 H237487 3.683 1.979 13.664 -0.3628 -0.5655 -1.8620 24128TIP3 OH237488 9.236 0.542 10.005 -0.0809 -0.7578 -0.5227 24128TIP3 H137489 9.258 0.492 10.083 -0.0141 -0.3000 -0.2468 24128TIP3 H237490 9.209 0.476 9.941 -1.4059 -1.0641 0.2997 24129TIP3 OH237491 9.603 3.821 13.939 0.1541 -0.0437 0.2537 24129TIP3 H137492 9.650 3.898 13.906 0.3436 -1.0872 -2.0702 24129TIP3 H237493 9.532 3.858 13.992 -0.0427 1.7787 -1.1653 24130TIP3 OH237494 6.206 7.950 10.631 0.4888 0.3594 -0.1319 24130TIP3 H137495 6.192 7.984 10.719 0.4351 -0.9278 0.3666 24130TIP3 H237496 6.126 7.972 10.583 0.2703 0.5155 0.3050 24131TIP3 OH237497 5.239 8.551 10.200 -1.0736 -0.1167 0.2327 24131TIP3 H137498 5.184 8.622 10.231 -0.7415 0.3901 -0.3310 24131TIP3 H237499 5.180 8.495 10.149 -1.2168 0.0487 0.2174 24132TIP3 OH237500 5.697 9.124 0.277 0.3786 -0.9158 0.4071 24132TIP3 H137501 5.613 9.132 0.322 -0.0954 1.6193 -0.7562 24132TIP3 H237502 5.758 9.176 0.329 0.5361 -0.4118 -0.2684 24133TIP3 OH237503 11.235 1.188 12.912 -0.0069 -0.2826 -0.1985 24133TIP3 H137504 11.271 1.260 12.963 0.6140 -1.3001 0.8363 24133TIP3 H237505 11.147 1.174 12.948 0.1045 -0.4451 0.0063 24134TIP3 OH237506 0.966 1.889 1.363 0.2320 0.5304 0.0823 24134TIP3 H137507 1.051 1.854 1.336 0.5594 0.0893 1.6388 24134TIP3 H237508 0.903 1.844 1.306 1.0615 1.6222 -1.8212 24135TIP3 OH237509 5.813 7.011 11.162 -0.1526 -0.6163 0.2453 24135TIP3 H137510 5.859 6.927 11.171 1.2660 0.1870 0.8035 24135TIP3 H237511 5.848 7.065 11.233 -0.7023 0.6174 -0.3947 24136TIP3 OH237512 2.666 1.205 11.553 -0.5479 -0.0455 0.1401 24136TIP3 H137513 2.610 1.257 11.495 0.4357 0.9603 0.0536 24136TIP3 H237514 2.699 1.269 11.617 0.3680 -0.6531 0.2878 24137TIP3 OH237515 6.991 0.541 13.616 -0.0679 0.1290 -0.0394 24137TIP3 H137516 6.978 0.609 13.682 -0.6494 2.1600 -2.1389 24137TIP3 H237517 7.071 0.566 13.571 -0.3580 -0.5021 -0.9402 24138TIP3 OH237518 6.999 2.574 11.674 -0.1792 -0.6007 0.0764 24138TIP3 H137519 6.942 2.647 11.701 -0.1824 -0.8628 0.8046 24138TIP3 H237520 7.045 2.549 11.754 -0.4167 -1.6159 -0.0959 24139TIP3 OH237521 2.862 1.784 2.814 0.6444 -0.6950 0.1362 24139TIP3 H137522 2.877 1.761 2.722 0.1641 0.1252 -0.1650 24139TIP3 H237523 2.859 1.700 2.860 -1.1577 -1.2718 -0.9214 24140TIP3 OH237524 10.442 11.653 4.626 0.1440 -0.4752 -0.3576 24140TIP3 H137525 10.471 11.593 4.556 -0.7165 -0.6416 -0.5875 24140TIP3 H237526 10.350 11.631 4.639 -0.2235 0.8654 -0.5143 24141TIP3 OH237527 6.082 4.935 4.505 0.0810 0.3127 0.2239 24141TIP3 H137528 6.039 4.850 4.514 0.2998 0.3015 1.3237 24141TIP3 H237529 6.176 4.915 4.510 0.2180 0.4303 -1.3321 24142TIP3 OH237530 1.130 3.500 13.912 -0.2637 0.0819 -0.1095 24142TIP3 H137531 1.142 3.411 13.877 -0.8100 0.3736 -1.0814 24142TIP3 H237532 1.042 3.500 13.950 -0.2940 0.2265 -0.1784 24143TIP3 OH237533 4.508 3.957 2.437 -0.0885 -0.0513 0.0091 24143TIP3 H137534 4.577 3.936 2.500 -1.9017 -0.6537 1.8767 24143TIP3 H237535 4.554 4.004 2.367 2.0521 0.4666 1.6464 24144TIP3 OH237536 3.270 11.210 13.812 -0.4780 -0.1282 -0.0566 24144TIP3 H137537 3.350 11.186 13.859 -0.6005 -1.8768 -0.6597 24144TIP3 H237538 3.199 11.178 13.867 -0.7369 0.5911 0.0346 24145TIP3 OH237539 5.747 1.011 12.969 -0.0975 0.1962 0.5915 24145TIP3 H137540 5.686 0.941 12.949 -0.6805 1.3412 -2.1286 24145TIP3 H237541 5.699 1.092 12.950 1.5243 1.2042 0.5125 24146TIP3 OH237542 0.484 6.906 0.378 -0.5035 -0.4570 0.3523 24146TIP3 H137543 0.418 6.853 0.423 -0.2354 -0.0047 1.3010 24146TIP3 H237544 0.450 6.996 0.382 0.3342 -0.1630 1.1882 24147TIP3 OH237545 12.257 1.401 11.492 0.2478 -0.5101 -0.3227 24147TIP3 H137546 12.235 1.466 11.558 1.7184 -0.7387 0.4350 24147TIP3 H237547 12.239 1.444 11.408 1.7987 1.1249 0.1407 24148TIP3 OH237548 4.241 4.369 0.442 -0.2351 -0.4510 -0.1005 24148TIP3 H137549 4.323 4.361 0.394 -0.3645 -1.2249 -0.1979 24148TIP3 H237550 4.266 4.379 0.533 -0.0473 -1.8307 0.0168 24149TIP3 OH237551 5.748 7.268 5.208 0.0347 0.3969 -0.0468 24149TIP3 H137552 5.787 7.202 5.265 1.7160 0.7972 -0.6773 24149TIP3 H237553 5.756 7.350 5.256 2.3885 0.9145 -1.1660 24150TIP3 OH237554 3.702 10.123 3.722 -0.1497 0.0625 0.2606 24150TIP3 H137555 3.712 10.140 3.815 2.8172 0.5950 -0.0618 24150TIP3 H237556 3.653 10.198 3.689 -1.5363 -0.3033 1.4078 24151TIP3 OH237557 5.896 11.063 9.944 0.5931 0.4530 0.1916 24151TIP3 H137558 5.898 10.978 9.987 0.8143 -0.4443 -1.5267 24151TIP3 H237559 5.965 11.060 9.879 1.4839 2.4597 0.9530 24152TIP3 OH237560 7.595 9.184 12.389 0.7779 -0.2643 -0.0536 24152TIP3 H137561 7.637 9.162 12.472 2.2146 0.0140 -0.6753 24152TIP3 H237562 7.596 9.280 12.386 -0.2440 -0.2427 0.0813 24153TIP3 OH237563 1.316 3.799 4.922 0.1600 0.3937 -0.4422 24153TIP3 H137564 1.380 3.802 4.851 1.0946 0.8823 0.3923 24153TIP3 H237565 1.330 3.880 4.970 -0.5474 0.1292 0.2313 24154TIP3 OH237566 8.136 4.590 2.416 -0.1307 0.0240 -0.0212 24154TIP3 H137567 8.154 4.661 2.354 -1.4200 0.2164 -0.1963 24154TIP3 H237568 8.207 4.528 2.402 0.9367 1.1866 0.0216 24155TIP3 OH237569 10.092 3.855 2.335 0.1000 0.2322 0.5482 24155TIP3 H137570 10.099 3.941 2.294 1.8907 0.8976 2.1111 24155TIP3 H237571 10.181 3.821 2.335 0.0311 -0.1247 2.9518 24156TIP3 OH237572 1.957 11.149 1.913 0.2437 -0.0047 -0.5641 24156TIP3 H137573 2.050 11.127 1.904 0.0603 -0.1176 -2.4787 24156TIP3 H237574 1.946 11.229 1.861 -0.8422 -0.3155 -0.8425 24157TIP3 OH237575 1.088 3.971 2.925 -0.2115 0.2791 -0.0209 24157TIP3 H137576 1.090 3.879 2.951 -2.1915 0.4569 0.9544 24157TIP3 H237577 1.038 3.972 2.844 0.0990 0.4589 -0.2097 24158TIP3 OH237578 4.005 0.792 0.048 -0.2464 -0.2924 -0.4162 24158TIP3 H137579 3.978 0.737 14.208 -3.0219 -1.8649 1.6200 24158TIP3 H237580 4.022 0.731 0.120 3.1788 1.1142 0.1787 24159TIP3 OH237581 2.180 4.018 11.702 -0.7864 -0.7392 -0.3809 24159TIP3 H137582 2.168 3.924 11.716 0.1724 -0.8686 -0.4060 24159TIP3 H237583 2.211 4.051 11.786 1.0250 -0.8328 -0.9747 24160TIP3 OH237584 10.191 8.126 2.485 -0.2624 -0.1225 -0.3327 24160TIP3 H137585 10.185 8.134 2.580 -1.1026 2.1148 -0.5082 24160TIP3 H237586 10.264 8.065 2.470 1.6663 1.5063 1.7366 24161TIP3 OH237587 10.418 1.057 13.898 -0.6055 -0.4243 -0.0489 24161TIP3 H137588 10.366 1.040 13.820 1.0048 0.1913 -1.3160 24161TIP3 H237589 10.476 1.129 13.873 0.8941 -1.1215 1.2694 24162TIP3 OH237590 5.423 10.663 0.930 -0.2066 -0.2215 0.8944 24162TIP3 H137591 5.385 10.603 0.866 -1.0954 0.7299 0.5017 24162TIP3 H237592 5.362 10.661 1.003 -0.6464 0.7583 0.5665 24163TIP3 OH237593 11.479 5.335 9.839 -0.5104 -0.3586 -0.5063 24163TIP3 H137594 11.534 5.273 9.792 0.1722 1.8391 -2.8181 24163TIP3 H237595 11.436 5.387 9.771 -0.5845 2.0900 1.2562 24164TIP3 OH237596 4.515 9.435 0.043 0.0033 0.2521 -0.1799 24164TIP3 H137597 4.537 9.526 0.029 1.6282 -0.6153 -5.4062 24164TIP3 H237598 4.430 9.424 0.001 -0.1753 -0.6556 0.3839 24165TIP3 OH237599 5.254 10.453 1.865 -0.1785 -0.5723 0.6859 24165TIP3 H137600 5.167 10.489 1.847 -0.2682 -1.5920 -1.1605 24165TIP3 H237601 5.288 10.507 1.936 -0.6918 2.5019 -1.2066 24166TIP3 OH237602 10.743 11.573 1.913 -0.1065 -0.2301 0.2210 24166TIP3 H137603 10.781 11.660 1.921 0.9181 -0.6210 -0.2938 24166TIP3 H237604 10.721 11.548 2.003 -0.1530 0.4447 0.3995 24167TIP3 OH237605 10.470 6.336 0.013 -0.2742 -0.8023 -0.0313 24167TIP3 H137606 10.544 6.350 0.072 0.0954 0.6920 -0.8040 24167TIP3 H237607 10.392 6.349 0.067 0.0393 -1.0766 0.4851 24168TIP3 OH237608 7.180 3.846 1.785 0.1198 0.3074 0.6467 24168TIP3 H137609 7.205 3.880 1.870 -0.1799 -0.9463 1.2595 24168TIP3 H237610 7.106 3.901 1.757 0.0736 0.5814 1.2993 24169TIP3 OH237611 10.408 0.880 10.133 -0.0353 0.3518 0.4662 24169TIP3 H137612 10.503 0.874 10.124 -0.2084 -2.1360 -0.2933 24169TIP3 H237613 10.387 0.833 10.214 -0.6729 0.2918 0.2769 24170TIP3 OH237614 7.855 9.481 2.235 0.1144 0.2035 -0.1771 24170TIP3 H137615 7.837 9.387 2.234 1.7976 -0.1546 -1.7300 24170TIP3 H237616 7.950 9.487 2.247 0.0363 1.7130 -0.1535 24171TIP3 OH237617 3.168 6.774 12.746 0.4900 -0.1781 -0.1205 24171TIP3 H137618 3.119 6.737 12.673 -0.1436 1.1072 -0.3790 24171TIP3 H237619 3.111 6.761 12.822 -0.7807 2.1437 -0.5675 24172TIP3 OH237620 9.734 9.316 10.657 0.6106 -0.2254 0.7531 24172TIP3 H137621 9.787 9.329 10.578 -4.1899 1.8610 -2.5592 24172TIP3 H237622 9.697 9.228 10.646 1.5162 -0.7967 1.9467 24173TIP3 OH237623 11.657 12.187 12.076 0.4015 0.1360 -0.0044 24173TIP3 H137624 11.624 12.255 12.135 -0.7038 -0.3825 0.0117 24173TIP3 H237625 11.730 12.148 12.124 -0.8532 -0.6861 1.3384 24174TIP3 OH237626 9.315 9.471 3.443 -0.1178 -0.4343 0.6193 24174TIP3 H137627 9.306 9.376 3.445 0.3276 -0.4788 0.5238 24174TIP3 H237628 9.228 9.503 3.420 -0.2019 -0.8293 0.3864 24175TIP3 OH237629 4.696 8.305 10.071 0.1094 0.3977 -0.2132 24175TIP3 H137630 4.603 8.325 10.064 -0.2757 0.0650 2.6865 24175TIP3 H237631 4.728 8.366 10.138 1.7542 -0.1664 -0.4504 24176TIP3 OH237632 0.104 1.363 12.872 -0.1765 -0.4243 0.0248 24176TIP3 H137633 0.118 1.433 12.936 1.8874 -1.8941 1.3082 24176TIP3 H237634 0.125 1.403 12.787 -0.9325 1.0035 0.4873 24177TIP3 OH237635 1.682 1.444 12.729 -0.5405 -0.0257 -0.7240 24177TIP3 H137636 1.642 1.502 12.793 0.9978 -1.1591 1.4016 24177TIP3 H237637 1.640 1.467 12.646 -3.2644 0.9229 0.7918 24178TIP3 OH237638 4.360 7.237 12.156 -0.2739 -0.2123 0.6431 24178TIP3 H137639 4.381 7.243 12.249 -0.3870 -0.0148 0.6566 24178TIP3 H237640 4.424 7.175 12.121 1.5764 1.7458 0.3391 24179TIP3 OH237641 10.909 5.010 12.132 0.0774 0.5921 -0.2514 24179TIP3 H137642 10.838 5.023 12.070 -0.1343 -0.7190 -0.2965 24179TIP3 H237643 10.866 5.007 12.218 -0.0377 -0.9200 -0.3350 24180TIP3 OH237644 8.185 2.886 10.586 -0.0234 -0.0740 -0.0208 24180TIP3 H137645 8.179 2.944 10.661 -2.0655 0.9598 -0.9106 24180TIP3 H237646 8.097 2.851 10.574 0.7498 -2.0446 -0.5765 24181TIP3 OH237647 5.050 11.079 14.171 0.0037 -0.0364 0.1263 24181TIP3 H137648 4.974 11.130 14.199 0.0858 0.2506 -0.1735 24181TIP3 H237649 5.065 11.106 14.080 0.5808 0.0529 0.2446 24182TIP3 OH237650 5.088 8.937 4.860 -0.1505 -0.4107 0.2078 24182TIP3 H137651 5.146 8.925 4.935 1.0243 3.2447 0.0902 24182TIP3 H237652 5.003 8.959 4.899 -0.2566 -1.1640 0.4140 24183TIP3 OH237653 7.733 2.958 0.375 0.0247 0.4292 -0.7613 24183TIP3 H137654 7.665 2.897 0.344 0.0881 -0.0592 0.0179 24183TIP3 H237655 7.766 2.999 0.295 0.3315 -0.9337 -1.3752 24184TIP3 OH237656 1.425 11.504 9.697 -0.4173 0.0313 -0.2756 24184TIP3 H137657 1.381 11.577 9.652 1.4049 0.0983 -2.0662 24184TIP3 H237658 1.405 11.519 9.790 -0.6665 2.4272 -0.6479 24185TIP3 OH237659 8.989 3.204 11.479 0.9010 -0.0397 0.1211 24185TIP3 H137660 8.925 3.219 11.409 1.1572 0.5917 0.0167 24185TIP3 H237661 9.020 3.291 11.502 -1.1087 0.1032 2.8663 24186TIP3 OH237662 1.271 11.865 11.183 0.1911 -0.2489 -0.5324 24186TIP3 H137663 1.229 11.904 11.259 0.4333 0.2238 -0.6299 24186TIP3 H237664 1.324 11.936 11.147 1.0755 -0.8251 -0.4054 24187TIP3 OH237665 4.851 4.014 0.067 0.1536 0.0992 0.9315 24187TIP3 H137666 4.930 4.019 0.121 1.4291 1.8062 -0.9414 24187TIP3 H237667 4.788 4.071 0.112 2.1129 3.8150 -0.5953 24188TIP3 OH237668 5.531 4.383 12.546 0.2553 -0.2467 -0.1872 24188TIP3 H137669 5.573 4.311 12.500 -0.2601 0.9033 -2.6007 24188TIP3 H237670 5.570 4.462 12.509 -0.7143 0.7590 0.8365 24189TIP3 OH237671 3.769 3.207 0.894 0.4822 0.5337 -0.0310 24189TIP3 H137672 3.852 3.207 0.847 -0.7455 -0.1080 -2.3344 24189TIP3 H237673 3.744 3.115 0.900 -0.2432 0.7460 0.3422 24190TIP3 OH237674 0.330 1.595 12.845 0.0944 -0.4819 0.0128 24190TIP3 H137675 0.268 1.666 12.832 0.0282 -0.4479 0.5021 24190TIP3 H237676 0.307 1.530 12.779 -0.5705 -0.5415 0.3026 24191TIP3 OH237677 0.533 2.632 3.908 0.4648 -0.9219 0.1924 24191TIP3 H137678 0.575 2.591 3.985 -0.9321 1.6075 2.4474 24191TIP3 H237679 0.592 2.704 3.885 -1.5858 1.7219 2.4580 24192TIP3 OH237680 0.584 11.131 1.829 -0.2615 -0.5252 0.0533 24192TIP3 H137681 0.612 11.100 1.743 0.4697 0.6331 -0.1527 24192TIP3 H237682 0.665 11.157 1.873 -0.5468 -1.7532 1.3900 24193TIP3 OH237683 7.452 2.548 12.985 0.7735 -0.2639 0.0073 24193TIP3 H137684 7.410 2.518 12.905 2.0530 -1.6357 -0.1937 24193TIP3 H237685 7.523 2.604 12.955 2.4051 -2.2159 0.0168 24194TIP3 OH237686 11.145 9.611 11.942 0.0277 -0.1439 0.0754 24194TIP3 H137687 11.074 9.676 11.941 1.1962 1.1691 0.0706 24194TIP3 H237688 11.110 9.538 11.890 -0.9174 0.9201 -0.8617 24195TIP3 OH237689 5.576 4.759 12.803 -0.3372 0.2559 -0.0993 24195TIP3 H137690 5.496 4.750 12.750 -0.5602 -1.0039 0.3899 24195TIP3 H237691 5.548 4.809 12.880 -0.3730 0.8052 -0.4666 24196TIP3 OH237692 2.675 5.859 1.255 -0.1109 -0.3313 -0.5205 24196TIP3 H137693 2.633 5.927 1.202 -1.9060 -0.0682 1.1500 24196TIP3 H237694 2.705 5.905 1.334 0.1004 -1.1917 -0.0916 24197TIP3 OH237695 5.926 2.518 10.657 0.0263 -0.1164 -0.0223 24197TIP3 H137696 5.957 2.466 10.731 -0.8420 0.8766 1.0794 24197TIP3 H237697 5.863 2.579 10.695 0.3230 1.1238 -1.4191 24198TIP3 OH237698 5.995 5.888 10.804 -0.3255 -0.2808 -0.1707 24198TIP3 H137699 6.043 5.849 10.732 -1.6545 -0.3444 -1.0583 24198TIP3 H237700 5.957 5.813 10.851 -0.1074 -0.2032 0.1356 24199TIP3 OH237701 4.282 0.635 2.080 0.2004 0.2720 -0.3388 24199TIP3 H137702 4.275 0.542 2.104 2.4516 -0.1698 -1.0920 24199TIP3 H237703 4.257 0.638 1.988 -1.5615 0.7657 0.1110 24200TIP3 OH237704 5.232 1.741 13.720 -0.6612 -0.2832 0.2703 24200TIP3 H137705 5.292 1.812 13.743 0.5222 -1.3352 0.5478 24200TIP3 H237706 5.182 1.775 13.646 -0.8750 1.2170 1.0492 24201TIP3 OH237707 2.758 5.098 1.471 -0.4769 0.0027 -0.6049 24201TIP3 H137708 2.837 5.118 1.421 -1.1407 2.6500 -0.7639 24201TIP3 H237709 2.786 5.031 1.534 2.0602 1.2159 -0.2855 24202TIP3 OH237710 6.498 12.112 12.313 0.0677 0.2910 0.0486 24202TIP3 H137711 6.592 12.121 12.322 0.0991 0.1338 -0.1180 24202TIP3 H237712 6.486 12.041 12.250 -0.1468 1.2144 -0.9869 24203TIP3 OH237713 6.159 2.764 12.401 -0.4430 0.0642 -0.4425 24203TIP3 H137714 6.198 2.834 12.348 1.0061 -1.6816 -1.8132 24203TIP3 H237715 6.131 2.808 12.481 1.2885 2.0647 -0.8268 24204TIP3 OH237716 8.850 4.413 13.037 0.2613 -0.0005 -0.1760 24204TIP3 H137717 8.842 4.415 12.941 -0.7795 -0.8149 -0.1266 24204TIP3 H237718 8.760 4.416 13.068 0.6133 3.7040 0.9262 24205TIP3 OH237719 2.407 10.277 4.695 0.2460 0.2110 -0.0080 24205TIP3 H137720 2.344 10.277 4.767 -0.0008 1.9691 -0.1798 24205TIP3 H237721 2.366 10.223 4.627 -1.0259 1.2072 -0.0557 24206TIP3 OH237722 8.538 7.921 12.552 -0.0379 0.1936 -0.2336 24206TIP3 H137723 8.576 7.918 12.640 -1.3694 0.0523 0.3588 24206TIP3 H237724 8.596 7.867 12.499 0.1874 -0.6022 0.7985 24207TIP3 OH237725 8.425 2.600 4.179 0.2881 0.1236 -0.5429 24207TIP3 H137726 8.331 2.598 4.197 0.1965 0.9084 -0.8894 24207TIP3 H237727 8.432 2.576 4.087 0.3663 0.7367 -0.7001 24208TIP3 OH237728 0.646 11.656 2.677 -0.0111 -0.0390 0.1005 24208TIP3 H137729 0.594 11.601 2.618 -0.6047 -0.1018 0.6739 24208TIP3 H237730 0.595 11.736 2.686 -1.2547 -1.0228 2.5757 24209TIP3 OH237731 4.137 3.397 3.225 0.0512 -0.2169 -0.1529 24209TIP3 H137732 4.124 3.423 3.316 -0.7747 2.1440 -0.8861 24209TIP3 H237733 4.225 3.361 3.223 0.7301 1.2437 1.2804 24210TIP3 OH237734 3.055 11.022 11.093 -0.2448 -0.7090 -0.1083 24210TIP3 H137735 3.086 11.084 11.028 0.8060 -0.7646 0.3250 24210TIP3 H237736 3.045 11.073 11.174 -2.0878 -0.5140 -0.4079 24211TIP3 OH237737 4.271 7.689 9.980 -0.0112 0.2909 -0.3366 24211TIP3 H137738 4.282 7.735 10.063 0.1991 0.2382 -0.3358 24211TIP3 H237739 4.176 7.687 9.967 -0.1093 -0.5570 0.3918 24212TIP3 OH237740 4.298 3.535 13.192 0.0988 0.3919 0.5210 24212TIP3 H137741 4.351 3.546 13.272 -0.5522 -0.3051 1.0595 24212TIP3 H237742 4.317 3.613 13.141 2.4752 -0.3057 0.2044 24213TIP3 OH237743 4.828 7.321 4.049 0.1934 0.0174 0.0616 24213TIP3 H137744 4.837 7.374 3.970 -0.2089 0.6334 0.4194 24213TIP3 H237745 4.918 7.301 4.076 0.5021 2.6635 1.3310 24214TIP3 OH237746 2.335 2.817 2.183 -0.3010 0.0541 0.1695 24214TIP3 H137747 2.267 2.750 2.183 0.7268 -1.0117 -0.2132 24214TIP3 H237748 2.349 2.837 2.276 -2.7964 2.0816 0.2262 24215TIP3 OH237749 8.580 9.888 4.019 -0.1197 -0.0153 0.0102 24215TIP3 H137750 8.600 9.911 4.110 1.0461 0.3908 -0.3374 24215TIP3 H237751 8.635 9.945 3.967 0.9459 -1.7876 -0.9187 24216TIP3 OH237752 0.073 11.511 1.843 0.1467 -1.1517 -0.3928 24216TIP3 H137753 12.245 11.493 1.810 0.8600 -1.3789 -2.3438 24216TIP3 H237754 0.069 11.601 1.876 -0.9762 -1.4130 0.2380 24217TIP3 OH237755 0.980 3.489 4.981 0.3853 -0.2387 -0.5477 24217TIP3 H137756 0.951 3.477 5.072 1.0563 -1.9479 -0.5109 24217TIP3 H237757 1.075 3.495 4.987 0.5112 -1.2529 -1.1741 24218TIP3 OH237758 9.203 2.983 10.326 0.6635 0.1667 0.2320 24218TIP3 H137759 9.258 2.925 10.378 0.6637 0.4117 0.5044 24218TIP3 H237760 9.123 2.933 10.310 -0.6966 1.1983 3.1472 24219TIP3 OH237761 3.346 4.304 2.162 -1.1140 -0.7200 -0.0576 24219TIP3 H137762 3.418 4.362 2.188 -1.5538 -0.3695 0.4048 24219TIP3 H237763 3.384 4.216 2.164 -0.8490 -0.5967 0.7635 24220TIP3 OH237764 11.966 6.432 0.506 -0.2438 0.0535 0.2263 24220TIP3 H137765 11.966 6.336 0.502 -0.0526 0.0684 -0.2684 24220TIP3 H237766 11.990 6.459 0.417 -0.3355 0.5611 0.3536 24221TIP3 OH237767 2.628 3.663 9.805 0.1928 0.2648 -0.6824 24221TIP3 H137768 2.641 3.598 9.873 -1.0798 0.0711 -0.6138 24221TIP3 H237769 2.687 3.735 9.829 1.0250 -0.5207 -0.3405 24222TIP3 OH237770 1.191 1.797 1.976 -0.1717 0.3468 0.3580 24222TIP3 H137771 1.194 1.716 2.026 0.1970 -1.0394 -1.7843 24222TIP3 H237772 1.108 1.794 1.929 0.4960 0.4734 -0.8674 24223TIP3 OH237773 9.710 8.191 10.241 -0.2877 -0.4243 -0.3960 24223TIP3 H137774 9.791 8.235 10.215 -0.4829 -0.0189 -0.3323 24223TIP3 H237775 9.686 8.233 10.323 -0.2059 -1.0114 -0.0719 24224TIP3 OH237776 2.086 3.082 13.360 -0.3405 0.0254 0.2096 24224TIP3 H137777 2.144 3.156 13.382 -0.1996 -0.1794 0.5286 24224TIP3 H237778 2.107 3.062 13.269 0.7656 -0.6435 0.5840 24225TIP3 OH237779 9.013 11.673 10.937 -0.0821 -0.1628 0.4776 24225TIP3 H137780 8.987 11.629 10.856 -0.4108 -0.1939 0.5962 24225TIP3 H237781 8.931 11.709 10.971 0.3116 1.3111 -0.0708 24226TIP3 OH237782 3.575 12.222 0.704 -0.0851 0.0341 -0.2600 24226TIP3 H137783 3.535 12.136 0.706 -0.3409 0.1687 1.3401 24226TIP3 H237784 3.504 0.020 0.679 -0.3285 -0.0172 0.2988 24227TIP3 OH237785 4.830 4.067 4.448 -0.1657 0.0492 -0.2748 24227TIP3 H137786 4.912 4.115 4.464 -0.9174 1.0558 0.7590 24227TIP3 H237787 4.806 4.032 4.534 -0.6926 -0.4332 -0.6170 24228TIP3 OH237788 1.949 3.984 4.820 -0.0326 0.0301 -0.1706 24228TIP3 H137789 2.040 3.980 4.790 -0.0197 -0.3631 -0.0819 24228TIP3 H237790 1.930 3.895 4.850 -0.6852 -0.0860 -0.8985 24229TIP3 OH237791 5.750 4.994 11.189 -0.3618 -0.0412 0.2985 24229TIP3 H137792 5.805 4.949 11.253 -1.1391 -0.7298 0.5016 24229TIP3 H237793 5.743 4.933 11.116 0.4772 0.7205 -0.4449 24230TIP3 OH237794 10.623 7.423 9.989 0.0308 -0.1546 0.3455 24230TIP3 H137795 10.539 7.464 10.011 -0.4225 -0.6831 -0.3546 24230TIP3 H237796 10.640 7.451 9.899 0.7862 0.2210 0.5937 24231TIP3 OH237797 4.907 5.203 3.590 -0.6063 -0.0297 -0.3274 24231TIP3 H137798 4.871 5.120 3.560 0.3137 -0.3223 -0.6444 24231TIP3 H237799 4.844 5.234 3.656 -1.0197 -0.9064 -0.2981 24232TIP3 OH237800 11.291 9.713 4.367 0.1868 -0.9191 -0.2252 24232TIP3 H137801 11.217 9.653 4.367 -1.0459 0.5257 -0.0114 24232TIP3 H237802 11.253 9.797 4.392 2.3523 -0.6700 2.8140 24233TIP3 OH237803 0.363 8.925 3.275 0.6855 -0.3053 0.3986 24233TIP3 H137804 0.354 9.015 3.242 0.6797 0.6385 2.8025 24233TIP3 H237805 0.277 8.886 3.260 -0.5136 1.3019 2.5522 24234TIP3 OH237806 5.284 5.897 5.550 0.2549 0.7055 -0.2131 24234TIP3 H137807 5.301 5.987 5.521 2.5306 0.7568 1.0675 24234TIP3 H237808 5.335 5.843 5.489 -0.9705 0.2712 -0.8738 24235TIP3 OH237809 2.201 0.734 5.639 -0.1317 0.0847 -0.2829 24235TIP3 H137810 2.294 0.727 5.660 -0.3700 -1.7798 0.3784 24235TIP3 H237811 2.169 0.644 5.644 -1.5250 0.3438 -2.7047 24236TIP3 OH237812 1.865 8.753 13.811 -0.2103 -0.1310 -0.0122 24236TIP3 H137813 1.960 8.761 13.807 -0.2198 0.9818 1.1692 24236TIP3 H237814 1.843 8.766 13.904 -1.6006 1.1844 -0.4609 24237TIP3 OH237815 11.579 3.061 2.991 -0.1035 -0.1303 -0.5407 24237TIP3 H137816 11.647 2.995 3.007 0.0781 0.1695 -0.0468 24237TIP3 H237817 11.623 3.145 3.005 0.1781 0.2114 -3.0181 24238TIP3 OH237818 4.650 7.728 4.534 0.5105 0.4820 0.4132 24238TIP3 H137819 4.704 7.660 4.573 -1.4716 -1.5195 -0.1231 24238TIP3 H237820 4.613 7.776 4.608 -0.4705 -1.0399 0.9514 24239TIP3 OH237821 4.223 8.011 3.694 0.0629 0.6553 -0.1580 24239TIP3 H137822 4.136 8.033 3.661 -0.2771 -0.6096 -0.1499 24239TIP3 H237823 4.227 8.051 3.780 -0.8499 0.0060 0.1979 24240TIP3 OH237824 8.462 3.422 3.628 0.6114 0.2883 0.2057 24240TIP3 H137825 8.462 3.369 3.707 -0.8496 0.6344 0.4655 24240TIP3 H237826 8.397 3.491 3.644 -1.7793 -1.1560 -2.2339 24241TIP3 OH237827 9.646 3.501 12.196 0.3240 -0.0279 -0.0342 24241TIP3 H137828 9.711 3.433 12.180 -0.1040 -0.9059 1.6869 24241TIP3 H237829 9.632 3.498 12.291 -0.3321 1.8947 -0.0422 24242TIP3 OH237830 5.889 4.848 13.379 -0.0245 -0.3258 -0.1834 24242TIP3 H137831 5.841 4.916 13.426 1.6669 0.4294 0.5128 24242TIP3 H237832 5.959 4.821 13.439 -0.2674 -2.2471 -0.6990 24243TIP3 OH237833 5.845 9.756 10.471 -0.6255 -0.2388 -0.1001 24243TIP3 H137834 5.896 9.828 10.508 0.5473 -1.8668 1.6355 24243TIP3 H237835 5.774 9.799 10.424 0.6414 2.0596 -0.0832 24244TIP3 OH237836 7.137 1.216 3.847 0.3786 0.2457 -0.2045 24244TIP3 H137837 7.144 1.223 3.942 -0.9807 1.1256 -0.1441 24244TIP3 H237838 7.169 1.300 3.814 0.1122 0.2378 -0.4845 24245TIP3 OH237839 3.523 11.033 13.396 -0.2023 0.3020 -0.2381 24245TIP3 H137840 3.563 11.110 13.436 -0.9975 1.0055 -0.7410 24245TIP3 H237841 3.503 10.975 13.469 -0.9789 1.2479 0.3243 24246TIP3 OH237842 0.158 11.941 0.265 0.9078 0.0766 0.1450 24246TIP3 H137843 0.210 11.939 0.184 2.7124 0.4331 1.2323 24246TIP3 H237844 0.102 11.864 0.259 -0.7532 1.3654 -2.4860 24247TIP3 OH237845 9.530 10.873 0.175 0.1138 0.2581 -0.0948 24247TIP3 H137846 9.584 10.927 0.117 -0.7388 0.4806 -0.6940 24247TIP3 H237847 9.503 10.933 0.244 0.4739 0.1942 0.1035 24248TIP3 OH237848 6.026 8.071 3.108 0.1770 -0.2384 -0.2504 24248TIP3 H137849 5.974 8.139 3.151 0.3044 -0.0580 -0.3762 24248TIP3 H237850 6.081 8.035 3.178 0.1065 -0.2133 -0.1818 24249TIP3 OH237851 3.754 10.442 1.589 0.2055 0.2559 0.0122 24249TIP3 H137852 3.716 10.376 1.530 -0.5699 -0.1197 0.9150 24249TIP3 H237853 3.837 10.403 1.616 -1.0300 -1.2263 1.9413 24250TIP3 OH237854 1.359 4.479 9.883 -0.1819 -0.0237 -0.2372 24250TIP3 H137855 1.354 4.561 9.835 1.6431 -2.2155 -4.7761 24250TIP3 H237856 1.271 4.442 9.879 -0.5618 0.8182 0.1704 24251TIP3 OH237857 10.885 1.388 11.528 0.6109 -0.0506 0.1045 24251TIP3 H137858 10.833 1.419 11.453 -1.7193 -2.4919 0.5359 24251TIP3 H237859 10.976 1.394 11.499 -0.2154 -2.8377 -3.9006 24252TIP3 OH237860 5.591 11.625 13.513 0.3072 0.1031 0.2897 24252TIP3 H137861 5.625 11.706 13.551 -0.0192 0.0106 0.7959 24252TIP3 H237862 5.578 11.567 13.588 -0.1436 -0.1630 0.0135 24253TIP3 OH237863 11.563 11.617 3.831 0.4334 0.6162 0.2413 24253TIP3 H137864 11.582 11.607 3.738 1.5541 -1.0293 0.6125 24253TIP3 H237865 11.635 11.670 3.865 0.9873 -0.2754 0.4822 24254TIP3 OH237866 8.569 2.789 11.571 0.6572 0.0353 0.4358 24254TIP3 H137867 8.480 2.765 11.598 0.0885 0.8322 -0.6020 24254TIP3 H237868 8.617 2.707 11.571 -0.4573 -0.6608 -0.2710 24255TIP3 OH237869 3.193 2.033 0.661 0.5334 -0.5148 -0.0159 24255TIP3 H137870 3.147 2.103 0.614 1.2383 -0.4083 -0.5454 24255TIP3 H237871 3.193 2.063 0.752 1.0996 0.3340 -0.2793 24256TIP3 OH237872 2.989 3.819 2.664 -0.0519 -0.3142 0.0996 24256TIP3 H137873 2.986 3.748 2.600 0.0127 -0.9344 0.7625 24256TIP3 H237874 3.081 3.847 2.665 0.1708 -1.0334 0.6847 24257TIP3 OH237875 5.550 1.038 12.275 -0.3468 -0.3454 0.3406 24257TIP3 H137876 5.474 1.089 12.302 -0.6501 -1.5619 1.9629 24257TIP3 H237877 5.613 1.102 12.243 -1.5438 0.8057 0.2432 24258TIP3 OH237878 9.402 12.174 13.959 0.4401 -0.1196 0.3073 24258TIP3 H137879 9.381 12.258 14.000 -2.7855 -0.1841 -0.9264 24258TIP3 H237880 9.469 12.195 13.894 -1.3055 1.8698 -0.9832 24259TIP3 OH237881 5.953 3.945 0.271 1.2096 -0.0313 -0.4612 24259TIP3 H137882 5.948 3.878 0.203 1.0778 0.5130 -0.9945 24259TIP3 H237883 5.875 3.930 0.325 1.1320 -0.2480 -0.6328 24260TIP3 OH237884 1.242 4.536 1.091 0.1497 -0.5609 -0.0242 24260TIP3 H137885 1.168 4.489 1.130 -2.8543 0.8920 -3.4048 24260TIP3 H237886 1.223 4.628 1.108 1.7639 -0.1783 -0.1474 24261TIP3 OH237887 4.895 11.442 10.713 0.5266 -0.1940 0.4030 24261TIP3 H137888 4.928 11.525 10.676 0.2279 0.3039 1.2210 24261TIP3 H237889 4.971 11.403 10.755 0.4744 0.1097 0.7893 24262TIP3 OH237890 11.394 0.197 2.194 -0.1459 -0.0459 -0.4778 24262TIP3 H137891 11.308 0.207 2.153 -0.7199 -0.9295 0.4736 24262TIP3 H237892 11.456 0.220 2.125 -1.1103 -0.4361 -1.5035 24263TIP3 OH237893 0.263 4.772 1.259 -0.4303 -0.7785 0.0565 24263TIP3 H137894 0.288 4.752 1.349 -1.5961 -1.0111 0.3357 24263TIP3 H237895 0.228 4.689 1.225 -1.0867 -0.3847 -0.2330 24264TIP3 OH237896 7.715 4.760 0.544 0.5541 0.0639 -0.2385 24264TIP3 H137897 7.761 4.825 0.597 -0.3396 -0.1787 0.8834 24264TIP3 H237898 7.723 4.678 0.594 -0.4435 -0.1368 -0.3839 24265TIP3 OH237899 8.241 9.553 10.321 -0.6496 0.4904 -0.3716 24265TIP3 H137900 8.298 9.593 10.254 1.7752 -0.3826 1.0248 24265TIP3 H237901 8.273 9.589 10.403 -2.2290 0.0166 0.4776 24266TIP3 OH237902 6.310 1.456 10.064 0.0025 -0.3859 0.3238 24266TIP3 H137903 6.265 1.480 10.145 -0.2136 1.0634 -0.2087 24266TIP3 H237904 6.371 1.528 10.047 0.9613 -1.2763 -0.1398 24267TIP3 OH237905 8.166 6.347 13.354 0.0806 0.3281 0.7750 24267TIP3 H137906 8.078 6.348 13.390 0.1828 -1.0042 1.1224 24267TIP3 H237907 8.216 6.292 13.415 1.2155 1.2494 0.7221 24268TIP3 OH237908 6.983 1.386 10.471 0.2932 -0.1012 -0.5878 24268TIP3 H137909 7.073 1.381 10.438 -0.1790 -1.2305 -1.8281 24268TIP3 H237910 6.938 1.442 10.408 0.3217 1.2513 0.5612 24269TIP3 OH237911 4.585 0.050 9.219 -0.2875 -0.2873 -0.1033 24269TIP3 H137912 4.499 0.029 9.183 -0.5036 0.6527 -0.1653 24269TIP3 H237913 4.588 0.004 9.303 -2.1203 2.1201 1.3872 24270TIP3 OH237914 9.259 1.947 9.223 0.2642 -0.1729 0.3357 24270TIP3 H137915 9.328 1.883 9.239 0.5439 0.2811 1.0010 24270TIP3 H237916 9.263 1.965 9.130 0.8887 -0.3244 0.3315 24271TIP3 OH237917 10.382 1.799 10.443 -0.2069 -0.6236 -0.0242 24271TIP3 H137918 10.420 1.886 10.455 0.0018 -0.7899 0.5485 24271TIP3 H237919 10.440 1.741 10.492 -0.3104 -1.0980 -0.4536 24272TIP3 OH237920 8.262 8.760 12.464 0.4435 0.0588 0.3081 24272TIP3 H137921 8.174 8.733 12.437 -0.3084 1.3880 1.3006 24272TIP3 H237922 8.300 8.682 12.503 0.3713 -1.0188 -1.6258 24273TIP3 OH237923 0.652 5.270 4.003 0.0502 0.4556 -0.5279 24273TIP3 H137924 0.738 5.229 4.011 0.1619 0.9362 1.2191 24273TIP3 H237925 0.590 5.197 3.999 0.1631 -0.0660 3.3838 24274TIP3 OH237926 5.133 5.076 10.222 0.9556 -0.1181 0.3230 24274TIP3 H137927 5.213 5.092 10.172 0.3541 0.0144 -0.6420 24274TIP3 H237928 5.112 5.161 10.262 -0.5119 0.8316 -2.2077 24275TIP3 OH237929 10.487 7.479 12.664 -0.4267 -0.1247 0.3263 24275TIP3 H137930 10.514 7.402 12.614 -2.7000 -0.4605 -0.4920 24275TIP3 H237931 10.487 7.450 12.755 -0.4291 -0.8293 0.1042 24276TIP3 OH237932 5.450 10.541 4.711 -0.2734 -0.2958 0.3036 24276TIP3 H137933 5.490 10.565 4.627 0.8004 -0.4602 0.7532 24276TIP3 H237934 5.502 10.468 4.742 -0.4045 0.0231 1.3046 24277TIP3 OH237935 9.990 2.686 13.067 -0.4016 0.5486 -0.3573 24277TIP3 H137936 10.039 2.612 13.104 0.0168 0.6479 -0.7025 24277TIP3 H237937 10.032 2.764 13.104 -1.4614 0.6107 0.7795 24278TIP3 OH237938 6.295 8.216 11.672 -0.2869 -0.4101 -0.0905 24278TIP3 H137939 6.253 8.137 11.637 0.0958 -0.6126 -0.0968 24278TIP3 H237940 6.237 8.288 11.645 -0.7005 -0.6985 0.0164 24279TIP3 OH237941 7.265 2.598 10.336 -0.2958 -0.2195 -0.5554 24279TIP3 H137942 7.172 2.621 10.322 -0.4064 -0.0077 0.4237 24279TIP3 H237943 7.264 2.542 10.413 0.4754 0.5808 0.0602 24280TIP3 OH237944 10.471 7.841 1.577 0.0579 -0.0536 -0.1242 24280TIP3 H137945 10.523 7.776 1.530 0.0060 -0.4123 0.3071 24280TIP3 H237946 10.448 7.798 1.659 3.1613 1.7539 1.9161 24281TIP3 OH237947 6.365 9.731 2.452 -0.1437 -0.4872 0.0116 24281TIP3 H137948 6.348 9.650 2.500 0.2447 -0.2247 0.6031 24281TIP3 H237949 6.383 9.702 2.363 0.3276 -1.0822 0.2939 24282TIP3 OH237950 6.347 10.221 11.738 -0.0979 -0.2996 -0.1555 24282TIP3 H137951 6.380 10.309 11.721 1.9955 -1.1617 -0.9528 24282TIP3 H237952 6.407 10.186 11.804 -0.6525 -1.2546 -0.1506 24283TIP3 OH237953 4.928 3.272 12.508 0.0560 0.1305 0.6500 24283TIP3 H137954 4.913 3.359 12.544 -1.7796 0.4889 -0.8052 24283TIP3 H237955 5.012 3.279 12.463 0.1737 1.0028 0.9825 24284TIP3 OH237956 5.850 4.656 3.787 0.0433 0.0498 -0.2281 24284TIP3 H137957 5.897 4.700 3.858 0.5278 -0.2387 -0.3659 24284TIP3 H237958 5.917 4.639 3.720 -0.4215 0.3992 -0.7988 24285TIP3 OH237959 11.242 5.625 13.713 -0.0424 0.3343 0.3685 24285TIP3 H137960 11.150 5.628 13.736 -0.0557 -1.6584 0.7092 24285TIP3 H237961 11.277 5.550 13.761 2.0034 1.6357 1.0722 24286TIP3 OH237962 6.220 9.577 4.372 0.0912 -0.3543 0.2837 24286TIP3 H137963 6.266 9.531 4.302 0.1823 0.6542 -0.3337 24286TIP3 H237964 6.162 9.511 4.410 -0.0175 -0.8968 -0.7871 24287TIP3 OH237965 3.835 6.682 0.716 0.3323 -0.2663 -0.0064 24287TIP3 H137966 3.827 6.694 0.621 -0.8231 -1.0746 -0.0323 24287TIP3 H237967 3.749 6.652 0.744 0.3393 0.9649 1.4781 24288TIP3 OH237968 0.335 7.536 3.669 0.1084 0.2156 -0.2355 24288TIP3 H137969 0.422 7.507 3.641 -0.0886 -2.9734 1.8695 24288TIP3 H237970 0.282 7.456 3.664 -1.8466 1.3250 1.6043 24289TIP3 OH237971 0.385 5.641 10.336 -0.3845 -0.4331 -0.4732 24289TIP3 H137972 0.349 5.695 10.265 -2.7317 0.4233 1.2313 24289TIP3 H237973 0.338 5.558 10.328 -0.5018 -0.4064 -0.0626 24290TIP3 OH237974 0.225 11.647 11.916 -0.0960 0.0402 -0.3161 24290TIP3 H137975 0.303 11.631 11.968 -0.1837 -3.0412 -0.9194 24290TIP3 H237976 0.214 11.742 11.917 0.3116 0.3311 4.6271 24291TIP3 OH237977 8.601 11.133 4.433 -0.1501 -0.6879 0.3972 24291TIP3 H137978 8.591 11.127 4.528 1.1240 -0.7148 0.5490 24291TIP3 H237979 8.694 11.148 4.420 -0.1833 -1.4655 -0.8895 24292TIP3 OH237980 3.715 4.682 10.284 0.3146 0.0494 -0.0045 24292TIP3 H137981 3.625 4.687 10.318 -0.2942 -0.7800 -1.3859 24292TIP3 H237982 3.770 4.695 10.361 -0.9643 1.8450 0.6946 24293TIP3 OH237983 0.165 10.546 10.227 -0.5605 -0.4987 0.5281 24293TIP3 H137984 0.182 10.478 10.162 -0.0296 0.1868 -0.0675 24293TIP3 H237985 0.161 10.499 10.311 1.0566 -1.1236 0.2958 24294TIP3 OH237986 2.351 5.907 11.438 -0.4562 -0.5861 -0.3212 24294TIP3 H137987 2.313 5.916 11.350 -0.1715 0.1376 -0.3748 24294TIP3 H237988 2.360 5.997 11.469 -1.6894 -0.8678 0.9412 24295TIP3 OH237989 8.048 10.864 1.878 0.1310 0.4289 -0.1781 24295TIP3 H137990 7.967 10.837 1.921 0.6421 -0.3759 0.3172 24295TIP3 H237991 8.022 10.887 1.789 -0.9165 1.8823 0.4547 24296TIP3 OH237992 3.081 7.819 0.335 0.0574 0.1759 0.0297 24296TIP3 H137993 3.068 7.753 0.267 -1.3057 -1.1379 1.4906 24296TIP3 H237994 3.092 7.769 0.416 1.0440 1.7007 0.8999 24297TIP3 OH237995 6.664 3.936 1.229 -0.0312 0.0808 -0.0461 24297TIP3 H137996 6.659 3.864 1.165 -2.6207 -1.3236 1.5880 24297TIP3 H237997 6.731 3.908 1.291 0.0458 -0.1997 -0.2527 24298TIP3 OH237998 7.614 1.219 1.919 -0.4103 -0.1189 0.1269 24298TIP3 H137999 7.702 1.221 1.956 -0.6361 -1.8852 0.8834 24298TIP3 H238000 7.627 1.196 1.827 -0.0252 0.8710 -0.0696 24299TIP3 OH238001 1.126 1.143 3.785 -0.2705 0.1540 -0.2859 24299TIP3 H138002 1.067 1.217 3.793 0.5160 0.7682 -0.0353 24299TIP3 H238003 1.102 1.084 3.856 0.0301 0.8415 0.3985 24300TIP3 OH238004 11.442 3.614 3.685 -0.3279 -0.1871 -0.3526 24300TIP3 H138005 11.385 3.602 3.761 -0.5932 -1.3474 -0.7124 24300TIP3 H238006 11.399 3.564 3.615 1.7363 -2.1939 -0.3187 24301TIP3 OH238007 9.768 5.176 12.602 -0.0156 0.1294 -0.0572 24301TIP3 H138008 9.772 5.272 12.598 1.7958 0.1198 0.7985 24301TIP3 H238009 9.757 5.149 12.511 0.7990 1.1123 -0.4677 24302TIP3 OH238010 10.700 0.568 2.850 -0.3244 -0.2509 0.2927 24302TIP3 H138011 10.774 0.571 2.789 1.5383 -0.6300 2.3842 24302TIP3 H238012 10.679 0.475 2.859 -0.1394 -0.2565 0.7086 24303TIP3 OH238013 6.991 3.439 3.967 0.2523 0.0010 0.0455 24303TIP3 H138014 6.934 3.498 4.016 -0.8676 -1.8534 1.0723 24303TIP3 H238015 7.069 3.430 4.022 0.3649 0.3819 -0.0464 24304TIP3 OH238016 9.776 2.375 13.436 -0.0407 0.1246 -0.2922 24304TIP3 H138017 9.765 2.449 13.376 -1.4608 0.0470 -0.1526 24304TIP3 H238018 9.869 2.376 13.457 0.2031 1.0952 -1.2906 24305TIP3 OH238019 3.942 0.236 4.706 0.0070 -0.7035 0.4139 24305TIP3 H138020 3.968 0.169 4.770 1.1423 -0.1232 0.5710 24305TIP3 H238021 3.860 0.271 4.741 0.7249 -0.2323 1.7174 24306TIP3 OH238022 8.752 6.663 12.889 -0.7585 -0.4708 0.4511 24306TIP3 H138023 8.710 6.706 12.816 -1.7131 -1.4334 0.4048 24306TIP3 H238024 8.825 6.614 12.850 1.2016 2.0654 0.6669 24307TIP3 OH238025 4.856 1.819 0.168 -0.1927 0.6962 0.0574 24307TIP3 H138026 4.827 1.910 0.181 -0.6526 0.3075 2.0863 24307TIP3 H238027 4.917 1.803 0.241 0.6397 -0.3371 -0.8330 24308TIP3 OH238028 4.418 0.031 14.086 0.1253 0.3023 0.0095 24308TIP3 H138029 4.412 0.085 14.007 -0.1604 -0.4411 -0.4842 24308TIP3 H238030 4.352 0.067 14.145 -0.7512 -0.1221 -0.7013 24309TIP3 OH238031 3.744 9.888 13.980 -0.0072 -0.3315 -0.2786 24309TIP3 H138032 3.710 9.905 13.892 0.3937 -0.1959 -0.4131 24309TIP3 H238033 3.833 9.924 13.978 -0.1908 0.1675 0.3563 24310TIP3 OH238034 7.537 5.496 8.433 0.4758 -0.5374 0.1620 24310TIP3 H138035 7.512 5.538 8.351 0.9905 0.6277 0.5761 24310TIP3 H238036 7.632 5.486 8.426 0.6016 0.1017 0.8414 24311TIP3 OH238037 4.334 9.419 12.324 -0.1366 0.2800 -0.5224 24311TIP3 H138038 4.404 9.359 12.348 -2.2948 -2.4252 -0.4857 24311TIP3 H238039 4.374 9.506 12.328 2.5183 -0.9114 1.8399 24312TIP3 OH238040 4.844 0.399 0.590 0.0620 0.3091 -0.4686 24312TIP3 H138041 4.856 0.488 0.624 2.3100 -0.2607 0.3978 24312TIP3 H238042 4.820 0.347 0.666 1.3422 -0.2662 -0.4221 24313TIP3 OH238043 12.137 5.597 2.485 0.5737 0.5853 0.4854 24313TIP3 H138044 12.092 5.675 2.518 0.1706 -0.0195 1.3925 24313TIP3 H238045 12.096 5.582 2.399 -0.6836 0.3073 1.0988 24314TIP3 OH238046 5.240 4.761 13.053 -0.0818 0.2469 -0.0810 24314TIP3 H138047 5.318 4.815 13.066 0.2213 -0.5203 1.4915 24314TIP3 H238048 5.182 4.816 13.000 1.2929 1.0422 -0.8242 24315TIP3 OH238049 11.752 12.031 4.119 -0.6584 0.4265 -0.3695 24315TIP3 H138050 11.711 12.118 4.122 -3.1817 -0.6601 -1.2441 24315TIP3 H238051 11.717 11.985 4.195 -0.8903 -0.4359 -0.9816 24316TIP3 OH238052 11.723 8.567 1.766 0.2090 0.0132 -0.2430 24316TIP3 H138053 11.755 8.487 1.808 2.2041 0.9732 0.2283 24316TIP3 H238054 11.638 8.583 1.806 -0.2132 -1.8242 -0.3131 24317TIP3 OH238055 0.063 10.649 9.811 0.3597 -0.1288 -0.8122 24317TIP3 H138056 0.045 10.719 9.749 -1.1050 -0.0663 -0.3477 24317TIP3 H238057 0.064 10.693 9.897 -1.9893 -0.8510 -0.3658 24318TIP3 OH238058 5.316 4.267 2.845 0.4304 0.1842 -0.6518 24318TIP3 H138059 5.283 4.280 2.934 -2.0588 -2.9980 -0.9290 24318TIP3 H238060 5.282 4.342 2.796 1.2722 1.6234 0.8609 24319TIP3 OH238061 5.318 0.060 4.503 0.3643 0.0313 -0.2602 24319TIP3 H138062 5.335 12.236 4.464 0.4014 -1.5146 2.7817 24319TIP3 H238063 5.397 0.079 4.554 0.5479 2.1559 -1.2626 24320TIP3 OH238064 5.046 9.342 12.056 0.7721 -0.3967 -0.2855 24320TIP3 H138065 5.006 9.309 12.137 0.3935 1.0862 0.1502 24320TIP3 H238066 5.140 9.346 12.075 0.4833 2.1102 0.9289 24321TIP3 OH238067 2.478 2.889 0.265 -0.4376 0.5032 -0.0140 24321TIP3 H138068 2.495 2.795 0.271 0.3235 0.6128 -0.2353 24321TIP3 H238069 2.543 2.921 0.201 -0.3210 1.2590 0.4621 24322TIP3 OH238070 4.846 5.257 13.078 0.0897 0.3954 -0.1807 24322TIP3 H138071 4.892 5.178 13.107 -1.0068 -0.1921 -0.0070 24322TIP3 H238072 4.897 5.288 13.003 0.3031 -0.7011 -0.5007 24323TIP3 OH238073 4.627 0.211 2.133 -0.6357 0.4662 -0.0849 24323TIP3 H138074 4.575 0.245 2.207 -0.5335 1.8524 -0.6105 24323TIP3 H238075 4.608 0.272 2.061 0.9810 0.4371 -0.5665 24324TIP3 OH238076 5.828 0.674 13.105 0.7141 0.3146 0.1235 24324TIP3 H138077 5.897 0.741 13.111 -0.3911 1.5539 -0.5366 24324TIP3 H238078 5.747 0.721 13.123 -0.0183 -1.0684 0.6062 24325TIP3 OH238079 3.484 11.455 3.556 0.0815 -0.5921 0.7017 24325TIP3 H138080 3.567 11.501 3.573 0.4400 0.0694 -2.2495 24325TIP3 H238081 3.417 11.521 3.572 0.1752 -0.7483 1.8406 24326TIP3 OH238082 3.637 6.652 10.297 -0.3836 0.2240 -0.7214 24326TIP3 H138083 3.717 6.613 10.264 -0.7160 1.4266 -3.1022 24326TIP3 H238084 3.577 6.578 10.307 -0.5801 -0.1886 -3.8979 24327TIP3 OH238085 10.237 6.994 9.179 -0.6927 -0.1874 0.3704 24327TIP3 H138086 10.285 7.051 9.119 -1.4760 -0.4656 -0.5538 24327TIP3 H238087 10.173 6.949 9.124 -0.5385 -1.4782 1.1856 24328TIP3 OH238088 11.194 4.709 9.500 0.2317 0.0224 0.5003 24328TIP3 H138089 11.193 4.783 9.560 -0.6069 0.4507 -0.0288 24328TIP3 H238090 11.270 4.724 9.444 -1.5580 2.1177 -1.5656 24329TIP3 OH238091 2.444 10.081 10.916 0.0028 -0.1108 -0.0624 24329TIP3 H138092 2.471 10.039 10.834 0.1880 1.7117 -0.9951 24329TIP3 H238093 2.526 10.103 10.960 -0.0378 0.8775 -0.4588 24330TIP3 OH238094 0.119 7.190 13.244 -0.0045 -0.5333 -0.6418 24330TIP3 H138095 0.030 7.212 13.217 0.5584 0.4039 -1.8577 24330TIP3 H238096 0.169 7.188 13.162 1.3653 0.3562 0.1374 24331TIP3 OH238097 3.667 1.599 3.288 0.1480 0.0963 -1.0466 24331TIP3 H138098 3.631 1.539 3.353 0.6588 2.0225 1.1671 24331TIP3 H238099 3.747 1.557 3.258 0.5421 -0.3250 0.5102 24332TIP3 OH238100 1.121 2.056 3.464 -0.0826 0.1087 0.7683 24332TIP3 H138101 1.088 1.969 3.486 0.9923 -0.8423 -1.1155 24332TIP3 H238102 1.131 2.101 3.549 -2.2533 -0.9655 1.6499 24333TIP3 OH238103 8.779 5.267 10.969 0.0073 0.2048 0.1790 24333TIP3 H138104 8.817 5.343 10.925 0.5233 -0.2663 -0.1946 24333TIP3 H238105 8.761 5.205 10.899 -1.8962 0.5848 0.2775 24334TIP3 OH238106 9.271 11.085 4.301 -0.0758 0.4638 -0.2176 24334TIP3 H138107 9.293 11.168 4.259 1.4792 -1.4769 -3.6657 24334TIP3 H238108 9.355 11.050 4.330 -0.5005 -0.5562 -0.1844 24335TIP3 OH238109 9.249 8.699 12.718 0.0914 0.5471 0.7112 24335TIP3 H138110 9.322 8.738 12.670 -0.5990 -0.0926 -0.9243 24335TIP3 H238111 9.172 8.748 12.690 -0.6053 -1.0728 -0.3825 24336TIP3 OH238112 0.648 3.437 1.213 -0.1871 0.1440 0.1305 24336TIP3 H138113 0.713 3.386 1.260 0.2538 -0.2664 -0.8878 24336TIP3 H238114 0.638 3.392 1.129 -0.1043 1.4767 -0.6295 24337TIP3 OH238115 10.404 7.523 3.478 0.7538 -0.4206 -0.0142 24337TIP3 H138116 10.325 7.470 3.467 0.5919 0.2346 -2.4652 24337TIP3 H238117 10.475 7.459 3.481 0.2927 -0.9250 0.2542 24338TIP3 OH238118 1.347 7.453 13.171 0.2351 -0.1349 0.1986 24338TIP3 H138119 1.390 7.511 13.233 0.1716 0.8130 -0.6143 24338TIP3 H238120 1.277 7.411 13.220 -0.0709 0.9054 0.6566 24339TIP3 OH238121 5.015 6.478 13.944 -0.5355 -0.4351 -0.0209 24339TIP3 H138122 5.099 6.515 13.972 -1.0339 0.6921 0.0517 24339TIP3 H238123 4.950 6.542 13.974 -1.4500 -1.4524 0.2171 24340TIP3 OH238124 7.396 3.565 11.430 -0.0633 0.2678 -0.2741 24340TIP3 H138125 7.366 3.649 11.394 0.4476 -0.4139 -2.4123 24340TIP3 H238126 7.436 3.520 11.356 -1.6473 -2.5107 0.4200 24341TIP3 OH238127 5.311 2.684 4.011 0.3666 0.5072 -0.8255 24341TIP3 H138128 5.266 2.767 3.995 0.6199 0.4450 -1.9838 24341TIP3 H238129 5.241 2.622 4.030 0.0726 0.7073 -1.2444 24342TIP3 OH238130 0.004 7.021 0.442 0.0588 -0.0549 -0.3110 24342TIP3 H138131 0.013 7.103 0.490 2.1452 -0.0259 -0.6606 24342TIP3 H238132 12.171 7.012 0.428 -0.4644 0.8060 2.2190 24343TIP3 OH238133 6.470 6.851 0.962 -0.0698 -0.4542 0.3742 24343TIP3 H138134 6.496 6.764 0.993 0.0030 -0.2777 0.8216 24343TIP3 H238135 6.377 6.857 0.986 0.4500 0.4224 2.3189 24344TIP3 OH238136 5.256 5.423 13.076 -0.3356 0.6853 0.0281 24344TIP3 H138137 5.282 5.435 12.984 -0.5573 -1.6103 -0.3982 24344TIP3 H238138 5.335 5.441 13.126 0.3910 -0.1475 -0.7938 24345TIP3 OH238139 1.690 0.186 0.389 0.2754 0.7529 0.1193 24345TIP3 H138140 1.643 0.140 0.458 0.8430 -1.8117 -1.0724 24345TIP3 H238141 1.775 0.208 0.427 0.0906 0.5530 0.6489 24346TIP3 OH238142 3.288 2.829 13.768 -0.2308 0.0272 -0.7433 24346TIP3 H138143 3.224 2.814 13.838 -1.0894 0.9905 -1.2971 24346TIP3 H238144 3.238 2.873 13.699 0.7048 -0.5065 -1.7849 24347TIP3 OH238145 6.917 11.644 1.021 -0.0578 -0.3818 -0.2642 24347TIP3 H138146 6.897 11.606 0.935 0.1257 1.6427 -1.2633 24347TIP3 H238147 7.006 11.615 1.040 0.0809 -0.4568 -0.9999 24348TIP3 OH238148 0.199 1.517 4.464 0.0565 -0.1022 -0.1215 24348TIP3 H138149 0.188 1.425 4.489 1.2382 -0.1246 0.3806 24348TIP3 H238150 0.165 1.566 4.539 -1.1539 -0.1024 -0.6460 24349TIP3 OH238151 11.534 7.662 13.219 -0.1240 -0.8151 0.0322 24349TIP3 H138152 11.446 7.699 13.225 0.5707 1.5586 -2.5112 24349TIP3 H238153 11.525 7.592 13.154 -0.4749 -2.0534 1.3497 24350TIP3 OH238154 2.988 5.829 5.645 -0.5801 0.3388 0.2813 24350TIP3 H138155 2.948 5.742 5.637 0.2710 0.0516 -1.3863 24350TIP3 H238156 3.069 5.822 5.595 -0.6127 2.1668 -0.0773 24351TIP3 OH238157 6.763 7.887 11.964 0.0516 0.2472 0.4351 24351TIP3 H138158 6.816 7.900 12.043 2.4536 -0.5951 -0.9635 24351TIP3 H238159 6.781 7.964 11.910 2.0189 -1.2099 -1.1479 24352TIP3 OH238160 7.279 11.661 12.525 0.4866 -0.1662 -0.4820 24352TIP3 H138161 7.372 11.645 12.540 0.8376 -0.1669 -2.4135 24352TIP3 H238162 7.247 11.696 12.608 1.5692 -2.6891 1.1385 24353TIP3 OH238163 12.095 5.702 9.478 -0.0229 -0.4784 0.6144 24353TIP3 H138164 12.108 5.743 9.564 1.3803 -0.0861 0.2404 24353TIP3 H238165 12.157 5.629 9.477 -0.8134 -1.1621 0.3404 24354TIP3 OH238166 1.962 10.326 0.847 0.0561 -0.2481 -0.1003 24354TIP3 H138167 1.957 10.380 0.769 2.1145 0.9017 0.4962 24354TIP3 H238168 1.998 10.384 0.914 -0.4165 -1.5698 1.3668 24355TIP3 OH238169 7.244 6.919 0.325 0.3004 -0.1510 -0.2548 24355TIP3 H138170 7.321 6.878 0.285 1.3193 1.7152 -0.3284 24355TIP3 H238171 7.277 6.955 0.408 -0.1250 1.8034 -0.8795 24356TIP3 OH238172 4.436 8.644 12.210 -0.4998 -0.0797 -0.1193 24356TIP3 H138173 4.442 8.623 12.303 3.2661 0.0278 -0.1810 24356TIP3 H238174 4.498 8.716 12.198 0.2695 -1.1070 -2.9499 24357TIP3 OH238175 10.662 6.565 13.771 -0.3409 0.2244 -0.0122 24357TIP3 H138176 10.756 6.581 13.770 0.1493 -2.3512 -0.5637 24357TIP3 H238177 10.648 6.511 13.849 -0.6807 -2.6270 -1.9240 24358TIP3 OH238178 11.451 6.883 4.019 -0.0307 0.3292 0.1238 24358TIP3 H138179 11.497 6.921 4.094 2.0779 1.7751 -1.7557 24358TIP3 H238180 11.492 6.798 4.006 -0.2991 0.1391 0.4905 24359TIP3 OH238181 6.385 7.949 2.522 0.1031 -0.4639 0.3431 24359TIP3 H138182 6.453 7.955 2.455 -1.2711 0.5765 -1.0151 24359TIP3 H238183 6.406 8.019 2.584 0.6695 -0.6169 0.3288 24360TIP3 OH238184 6.774 3.831 1.855 -0.0521 0.1313 0.1487 24360TIP3 H138185 6.727 3.915 1.850 0.4307 0.4155 0.3140 24360TIP3 H238186 6.729 3.775 1.792 -1.4720 -0.0377 1.2444 24361TIP3 OH238187 6.003 11.285 10.040 -0.0532 -0.4283 -0.4127 24361TIP3 H138188 5.977 11.203 9.998 0.5908 -0.9907 0.2690 24361TIP3 H238189 5.930 11.308 10.097 -0.1558 -0.6193 -0.4696 24362TIP3 OH238190 7.348 0.397 4.649 0.6600 -0.1043 0.1556 24362TIP3 H138191 7.352 0.486 4.614 -1.7647 0.1664 0.3710 24362TIP3 H238192 7.282 0.402 4.719 -1.5997 -2.5891 -1.6097 24363TIP3 OH238193 2.987 7.200 9.716 0.5056 0.2350 0.4102 24363TIP3 H138194 2.977 7.294 9.733 -1.9796 0.2050 -0.5500 24363TIP3 H238195 2.996 7.194 9.621 0.7392 -0.5034 0.4797 24364TIP3 OH238196 7.584 8.497 11.502 -0.0516 0.0973 0.0692 24364TIP3 H138197 7.524 8.568 11.523 1.0540 1.7926 -2.0855 24364TIP3 H238198 7.643 8.492 11.577 -0.6224 0.9252 0.5870 24365TIP3 OH238199 0.295 10.407 3.266 0.6928 -0.2212 0.1627 24365TIP3 H138200 0.389 10.419 3.277 0.5908 1.8796 -0.6672 24365TIP3 H238201 0.280 10.423 3.173 -0.7319 1.9176 0.6790 24366TIP3 OH238202 8.307 1.971 9.520 -0.6657 0.1492 0.4801 24366TIP3 H138203 8.225 1.927 9.543 -0.0751 -1.1895 0.0806 24366TIP3 H238204 8.286 2.020 9.440 -1.2088 0.2599 0.6840 24367TIP3 OH238205 0.740 10.254 2.034 -0.2231 0.2564 -0.2109 24367TIP3 H138206 0.827 10.220 2.012 -0.1409 -0.0770 0.5932 24367TIP3 H238207 0.747 10.281 2.125 -1.3443 -1.0938 0.3076 24368TIP3 OH238208 7.113 8.265 2.012 0.1039 -0.2486 0.7371 24368TIP3 H138209 7.033 8.252 2.063 -0.0704 -0.6476 0.3695 24368TIP3 H238210 7.144 8.352 2.037 -0.5408 -0.0183 0.7455 24369TIP3 OH238211 8.714 3.833 10.646 -0.4106 0.2493 -0.2345 24369TIP3 H138212 8.807 3.841 10.667 -0.4880 -0.4240 0.4117 24369TIP3 H238213 8.713 3.807 10.553 0.0434 0.3749 -0.2751 24370TIP3 OH238214 10.741 2.201 5.693 0.0008 -0.2433 0.1871 24370TIP3 H138215 10.823 2.157 5.713 0.3774 0.8335 1.0967 24370TIP3 H238216 10.762 2.294 5.696 -0.4373 0.1000 -3.0330 24371TIP3 OH238217 10.365 4.513 13.606 0.3935 -0.3546 -0.3126 24371TIP3 H138218 10.349 4.462 13.527 -0.6485 -0.6486 0.0689 24371TIP3 H238219 10.457 4.538 13.600 0.0231 0.7476 -2.2654 24372TIP3 OH238220 4.365 0.125 4.384 0.3669 -0.1893 0.3563 24372TIP3 H138221 4.304 0.081 4.442 1.4770 -0.3136 1.4792 24372TIP3 H238222 4.433 0.060 4.367 0.4245 0.0820 -0.5309 24373TIP3 OH238223 0.625 4.711 2.796 0.3773 0.1092 -0.0583 24373TIP3 H138224 0.621 4.713 2.892 -0.3633 -0.2813 -0.0790 24373TIP3 H238225 0.542 4.748 2.767 0.7661 0.6184 -0.5619 24374TIP3 OH238226 3.661 2.659 13.438 0.2194 0.3781 -0.2344 24374TIP3 H138227 3.613 2.730 13.394 -0.3231 -0.1223 -0.4713 24374TIP3 H238228 3.653 2.678 13.531 2.1661 1.9647 -0.3368 24375TIP3 OH238229 2.933 3.849 10.426 0.3011 -0.1769 0.3953 24375TIP3 H138230 2.876 3.925 10.436 -3.0394 -1.3476 -5.2427 24375TIP3 H238231 3.021 3.886 10.421 -0.7342 2.7609 1.5834 24376TIP3 OH238232 2.226 8.810 0.849 -0.7809 -0.2620 0.0930 24376TIP3 H138233 2.145 8.861 0.845 -1.2673 -1.0692 -0.8269 24376TIP3 H238234 2.198 8.719 0.836 0.0474 -0.8147 1.8201 24377TIP3 OH238235 6.611 11.787 8.626 0.1435 0.1982 0.0468 24377TIP3 H138236 6.641 11.701 8.595 -0.2298 -0.1348 0.5721 24377TIP3 H238237 6.661 11.801 8.707 0.7126 0.8009 -0.4094 24378TIP3 OH238238 9.431 5.552 1.681 -0.3253 -0.5005 0.1566 24378TIP3 H138239 9.504 5.512 1.729 0.3356 -1.7345 -1.7794 24378TIP3 H238240 9.418 5.636 1.725 1.0599 -1.0147 1.6888 24379TIP3 OH238241 7.854 10.517 4.960 0.0476 0.2374 -0.3137 24379TIP3 H138242 7.838 10.423 4.969 -1.0266 0.3220 -1.0936 24379TIP3 H238243 7.924 10.525 4.896 0.0722 -0.0219 -0.3183 24380TIP3 OH238244 4.624 0.963 12.473 -0.2470 0.4467 0.2084 24380TIP3 H138245 4.552 1.016 12.439 0.4618 1.1937 -0.1496 24380TIP3 H238246 4.701 1.019 12.464 0.5915 -0.7909 -0.5544 24381TIP3 OH238247 2.854 4.568 13.377 0.1065 -0.1036 -0.4395 24381TIP3 H138248 2.839 4.660 13.399 0.3009 -0.5399 1.7753 24381TIP3 H238249 2.861 4.566 13.282 1.2655 2.3406 -0.4658 24382TIP3 OH238250 4.926 7.042 13.034 -0.4563 0.3264 -0.4907 24382TIP3 H138251 4.833 7.046 13.056 -0.5592 1.4139 -1.0856 24382TIP3 H238252 4.971 7.057 13.117 -0.7602 -1.8689 0.1431 24383TIP3 OH238253 6.350 11.888 5.552 0.2393 0.1441 -0.4253 24383TIP3 H138254 6.325 11.801 5.583 -0.4757 0.6757 0.5643 24383TIP3 H238255 6.432 11.874 5.505 0.7738 -0.8843 0.7577 24384TIP3 OH238256 11.327 6.232 4.381 0.5478 0.1174 0.3488 24384TIP3 H138257 11.373 6.219 4.298 3.4276 2.7132 1.3620 24384TIP3 H238258 11.346 6.153 4.432 0.3668 -0.6438 -0.7407 24385TIP3 OH238259 3.963 0.123 5.151 0.7159 -0.1501 -0.0173 24385TIP3 H138260 3.969 0.210 5.110 -2.6803 -0.5236 -1.6870 24385TIP3 H238261 3.926 0.141 5.238 -0.6001 0.0865 -0.6023 24386TIP3 OH238262 7.146 0.604 0.912 -0.5234 -0.1654 -0.0797 24386TIP3 H138263 7.149 0.612 0.817 -1.2748 -0.7777 -0.1667 24386TIP3 H238264 7.092 0.527 0.928 -0.4326 -0.0518 0.8455 24387TIP3 OH238265 8.946 7.962 0.819 0.0006 -0.2823 0.4403 24387TIP3 H138266 8.955 7.917 0.736 -1.1116 -0.7226 0.5385 24387TIP3 H238267 9.022 8.020 0.824 -0.5041 0.5965 -1.3913 24388TIP3 OH238268 3.085 4.409 2.363 0.1336 0.5402 0.1598 24388TIP3 H138269 3.012 4.389 2.422 0.8688 2.5902 1.8966 24388TIP3 H238270 3.163 4.399 2.418 0.8863 1.9223 -0.6135 24389TIP3 OH238271 9.282 7.772 14.140 0.1000 0.2153 -0.1062 24389TIP3 H138272 9.196 7.745 14.108 0.2358 -2.3518 1.4199 24389TIP3 H238273 9.344 7.721 14.088 0.6031 0.5987 0.1081 24390TIP3 OH238274 1.793 1.956 11.363 0.3631 0.1162 0.2067 24390TIP3 H138275 1.773 1.940 11.271 -1.1957 -0.1995 0.5591 24390TIP3 H238276 1.716 1.923 11.410 0.8162 0.9227 1.5770 24391TIP3 OH238277 10.249 11.086 9.689 0.0718 0.4799 -0.3386 24391TIP3 H138278 10.247 11.111 9.596 1.5054 2.7449 0.1747 24391TIP3 H238279 10.337 11.109 9.718 -0.6360 0.6619 1.7996 24392TIP3 OH238280 3.942 10.927 10.730 0.2054 -0.6733 0.0632 24392TIP3 H138281 3.862 10.969 10.696 0.4627 -0.0806 0.1788 24392TIP3 H238282 3.996 10.913 10.652 0.8426 0.7883 0.2060 24393TIP3 OH238283 4.654 2.353 4.972 -0.1225 -0.2939 0.1216 24393TIP3 H138284 4.681 2.316 5.056 -1.3259 -1.9063 -0.1639 24393TIP3 H238285 4.585 2.295 4.941 2.4293 -1.7281 -3.5421 24394TIP3 OH238286 11.006 7.823 1.353 -0.0193 -0.3755 0.0218 24394TIP3 H138287 11.051 7.821 1.269 0.2188 -1.1233 0.1538 24394TIP3 H238288 11.052 7.888 1.405 -1.6686 1.9305 -1.2210 24395TIP3 OH238289 3.283 9.900 2.625 -0.2493 -0.2249 -0.2588 24395TIP3 H138290 3.359 9.916 2.681 0.3885 -4.0279 0.2317 24395TIP3 H238291 3.319 9.900 2.536 -0.1336 0.0483 -0.2148 24396TIP3 OH238292 2.878 2.734 11.382 0.1905 0.5890 0.1979 24396TIP3 H138293 2.907 2.789 11.309 1.1508 -1.4038 -0.9854 24396TIP3 H238294 2.953 2.677 11.400 -0.7970 -0.3969 1.3307 24397TIP3 OH238295 8.248 0.785 12.374 0.1322 -0.4787 0.7333 24397TIP3 H138296 8.190 0.807 12.301 0.4626 0.7890 0.8148 24397TIP3 H238297 8.195 0.797 12.452 0.5591 1.0363 0.8277 24398TIP3 OH238298 6.909 7.848 10.918 0.5108 -0.0421 -0.2608 24398TIP3 H138299 7.003 7.867 10.916 0.7126 -0.9398 0.0373 24398TIP3 H238300 6.897 7.779 10.852 -0.4242 1.9638 -2.3202 24399TIP3 OH238301 3.523 1.761 13.987 -0.2089 0.3317 0.0444 24399TIP3 H138302 3.517 1.842 14.038 -0.9371 0.4075 -0.1612 24399TIP3 H238303 3.466 1.775 13.912 -0.4668 -0.4345 0.0898 24400TIP3 OH238304 4.752 9.551 13.030 0.0890 -0.7932 -0.2290 24400TIP3 H138305 4.696 9.620 13.065 -2.0630 -2.2208 -0.6248 24400TIP3 H238306 4.759 9.571 12.936 0.0216 -0.7577 -0.2262 24401TIP3 OH238307 11.962 7.405 4.410 -0.3299 0.7599 -0.2532 24401TIP3 H138308 11.892 7.400 4.475 -0.4332 -0.8016 -0.4229 24401TIP3 H238309 12.020 7.474 4.440 -1.6168 1.6488 0.2277 24402TIP3 OH238310 10.498 7.046 12.914 0.1268 -0.0757 0.0337 24402TIP3 H138311 10.483 6.986 12.841 1.1387 -0.4847 0.1367 24402TIP3 H238312 10.517 7.130 12.873 -1.4639 0.2442 -0.1082 24403TIP3 OH238313 2.765 6.341 13.384 0.0774 -0.3116 0.7471 24403TIP3 H138314 2.812 6.423 13.393 -1.3489 0.7707 -0.9676 24403TIP3 H238315 2.828 6.281 13.344 0.4800 0.6162 -0.0251 24404TIP3 OH238316 9.835 6.979 12.948 0.7524 1.0857 -0.4209 24404TIP3 H138317 9.901 7.032 12.992 0.4560 0.2646 1.0609 24404TIP3 H238318 9.776 7.043 12.908 0.8603 1.8764 0.6293 24405TIP3 OH238319 2.334 8.129 3.563 -0.4963 -0.1015 0.1410 24405TIP3 H138320 2.427 8.148 3.576 -0.6413 -0.1209 1.2889 24405TIP3 H238321 2.326 8.035 3.577 -0.6445 -0.1580 -0.2916 24406TIP3 OH238322 6.460 11.777 1.558 0.4459 0.2673 -0.3198 24406TIP3 H138323 6.369 11.769 1.531 0.7046 0.4810 -1.3038 24406TIP3 H238324 6.457 11.776 1.654 -0.6020 0.4749 -0.3363 24407TIP3 OH238325 3.912 3.090 4.143 -0.5445 -0.0224 -0.1567 24407TIP3 H138326 3.965 3.157 4.186 0.0919 -1.4873 1.4796 24407TIP3 H238327 3.822 3.112 4.166 -0.3502 0.3546 0.2643 24408TIP3 OH238328 8.560 1.199 2.351 -0.4590 -0.0041 0.4449 24408TIP3 H138329 8.616 1.122 2.358 -0.0729 0.2077 -0.2194 24408TIP3 H238330 8.474 1.170 2.381 -0.1513 -0.5043 0.8487 24409TIP3 OH238331 4.357 1.892 2.683 -0.3067 -0.0800 -0.6038 24409TIP3 H138332 4.321 1.957 2.623 0.2520 0.4862 -0.3311 24409TIP3 H238333 4.320 1.809 2.653 -1.1538 0.3819 -0.8516 24410TIP3 OH238334 3.288 3.014 9.026 0.1966 0.0303 0.0334 24410TIP3 H138335 3.273 3.100 9.066 -0.1099 -0.7318 1.6530 24410TIP3 H238336 3.355 3.030 8.959 1.2043 1.2872 1.2840 24411TIP3 OH238337 5.777 8.526 1.060 0.5983 0.1544 0.3334 24411TIP3 H138338 5.765 8.432 1.074 -1.2218 0.1939 -0.7392 24411TIP3 H238339 5.706 8.567 1.109 1.4048 0.9967 0.8276 24412TIP3 OH238340 8.462 11.993 1.143 -0.5908 0.2587 0.3843 24412TIP3 H138341 8.487 11.902 1.156 -1.5151 -0.3364 -1.7323 24412TIP3 H238342 8.535 12.032 1.096 -0.5243 0.4220 0.6204 24413TIP3 OH238343 6.919 1.279 14.026 0.1267 -0.0684 -0.6242 24413TIP3 H138344 6.853 1.264 13.958 0.3885 -0.8187 -0.7282 24413TIP3 H238345 6.976 1.203 14.020 0.0637 -0.2242 0.5450 24414TIP3 OH238346 11.423 10.163 2.540 -0.1711 0.3434 -0.5448 24414TIP3 H138347 11.464 10.243 2.508 -1.6323 0.8119 -1.3385 24414TIP3 H238348 11.348 10.193 2.592 1.2467 -0.4417 2.1544 24415TIP3 OH238349 6.900 8.414 4.038 -0.2702 0.5287 0.7524 24415TIP3 H138350 6.964 8.485 4.041 1.8056 -1.2545 0.8457 24415TIP3 H238351 6.945 8.342 3.996 -2.9526 -0.2012 -1.1648 24416TIP3 OH238352 1.275 9.785 3.636 0.4904 -0.1284 -0.6438 24416TIP3 H138353 1.367 9.775 3.609 0.3259 2.1547 -2.3637 24416TIP3 H238354 1.268 9.878 3.661 -1.2949 -0.3432 -0.2544 24417TIP3 OH238355 11.518 6.114 9.666 -0.3317 0.1579 0.5889 24417TIP3 H138356 11.520 6.157 9.581 0.5166 -0.3527 0.3364 24417TIP3 H238357 11.561 6.030 9.651 -0.1317 0.0796 1.5359 24418TIP3 OH238358 0.089 9.842 11.165 0.1217 -0.5343 0.0843 24418TIP3 H138359 0.181 9.829 11.142 0.6658 0.4737 1.4933 24418TIP3 H238360 0.040 9.794 11.099 1.5642 1.0528 -2.2689 24419TIP3 OH238361 5.829 10.996 2.097 -0.3006 -0.1109 0.3225 24419TIP3 H138362 5.857 10.906 2.082 1.0915 0.3302 0.1034 24419TIP3 H238363 5.735 10.995 2.083 0.0207 -1.0229 -2.1747 24420TIP3 OH238364 1.338 7.240 1.068 -1.0367 -0.2955 0.5022 24420TIP3 H138365 1.429 7.234 1.098 -0.7430 1.5156 0.0875 24420TIP3 H238366 1.304 7.152 1.079 0.4967 -0.8082 1.5423 24421TIP3 OH238367 8.019 9.380 1.309 0.0918 0.3792 -0.1086 24421TIP3 H138368 8.012 9.403 1.216 3.4125 1.4473 -0.2205 24421TIP3 H238369 8.044 9.288 1.309 1.6317 0.7738 -0.3994 24422TIP3 OH238370 8.452 2.672 2.137 -0.8553 -0.0606 0.4419 24422TIP3 H138371 8.476 2.752 2.091 -0.0210 -0.3901 0.2773 24422TIP3 H238372 8.479 2.687 2.228 -0.8402 -0.0933 0.4433 24423TIP3 OH238373 5.029 11.236 11.910 -0.4983 -0.0437 0.2628 24423TIP3 H138374 5.046 11.302 11.843 -0.3119 -0.5340 -0.1837 24423TIP3 H238375 4.943 11.259 11.945 -0.4679 0.3894 0.0573 24424TIP3 OH238376 1.603 4.349 11.208 -0.0636 -0.1290 -0.0340 24424TIP3 H138377 1.684 4.299 11.215 -0.2721 -0.5155 -0.3206 24424TIP3 H238378 1.627 4.427 11.159 0.0550 -0.4267 -0.4520 24425TIP3 OH238379 5.831 7.909 9.412 -0.6344 -0.4038 0.0567 24425TIP3 H138380 5.776 7.986 9.401 -0.1806 0.1718 1.4840 24425TIP3 H238381 5.781 7.852 9.471 0.4874 0.3833 1.8365 24426TIP3 OH238382 8.548 11.454 2.494 -0.2444 0.2923 0.2233 24426TIP3 H138383 8.521 11.395 2.423 0.5213 0.8695 -0.5741 24426TIP3 H238384 8.629 11.416 2.527 -1.4000 -0.8560 1.9025 24427TIP3 OH238385 9.570 7.097 13.100 -0.0997 0.1456 -0.7853 24427TIP3 H138386 9.550 7.080 13.008 -0.0719 0.3702 -0.8316 24427TIP3 H238387 9.533 7.184 13.118 -0.1430 0.0856 -0.5731 24428TIP3 OH238388 11.558 7.806 0.845 -0.3454 0.3409 0.8009 24428TIP3 H138389 11.628 7.859 0.806 0.7169 -1.2973 0.3569 24428TIP3 H238390 11.580 7.803 0.938 -1.1790 1.7577 1.0686 24429TIP3 OH238391 11.798 1.867 10.851 0.6441 0.4159 -0.0107 24429TIP3 H138392 11.832 1.935 10.910 -3.8273 2.2571 0.8446 24429TIP3 H238393 11.781 1.914 10.769 -0.6721 -0.0943 -0.0511 24430TIP3 OH238394 7.693 5.149 4.943 0.6210 0.0814 0.5908 24430TIP3 H138395 7.759 5.146 5.012 -0.4544 -1.0715 1.6383 24430TIP3 H238396 7.732 5.101 4.870 0.5406 -1.6236 1.6116 24431TIP3 OH238397 0.735 4.158 9.262 0.1183 -0.0013 0.3429 24431TIP3 H138398 0.683 4.233 9.290 -1.6513 -0.3493 -1.7449 24431TIP3 H238399 0.737 4.164 9.166 1.2755 -1.7493 0.2053 24432TIP3 OH238400 12.168 10.260 12.107 1.1456 0.1003 -0.6588 24432TIP3 H138401 12.130 10.262 12.195 1.5076 -0.1816 -0.4995 24432TIP3 H238402 12.255 10.224 12.119 0.1975 -2.6810 -1.5174 24433TIP3 OH238403 6.992 5.145 3.177 -0.9072 0.0271 0.0166 24433TIP3 H138404 6.915 5.155 3.233 -2.1259 -2.7758 -0.9683 24433TIP3 H238405 6.985 5.056 3.142 2.1645 0.0949 -1.0986 24434TIP3 OH238406 2.073 1.637 9.621 0.3189 0.1155 0.4203 24434TIP3 H138407 2.108 1.634 9.711 1.2602 1.3755 0.1236 24434TIP3 H238408 2.148 1.661 9.567 -0.8052 2.0229 -0.3650 24435TIP3 OH238409 7.054 0.140 5.550 -0.7249 0.1414 0.2229 24435TIP3 H138410 6.979 0.174 5.598 -0.8921 0.3355 -0.1714 24435TIP3 H238411 7.028 0.052 5.523 -0.3075 -0.3031 1.2098 24436TIP3 OH238412 9.310 0.995 10.171 -0.0318 0.0818 0.0959 24436TIP3 H138413 9.341 0.923 10.116 -0.0812 0.6496 -0.6878 24436TIP3 H238414 9.325 0.964 10.260 -2.1862 -1.8911 -0.1164 24437TIP3 OH238415 2.869 5.293 11.424 -0.4496 -0.5425 -0.2769 24437TIP3 H138416 2.942 5.236 11.446 -0.5752 -0.1497 1.3220 24437TIP3 H238417 2.874 5.364 11.488 -1.1072 0.5151 -1.3421 24438TIP3 OH238418 5.014 0.747 3.502 -0.0699 -0.6581 -0.8794 24438TIP3 H138419 5.078 0.817 3.519 -0.2770 -0.8735 1.1045 24438TIP3 H238420 5.015 0.695 3.583 -3.7612 0.1514 -0.1269 24439TIP3 OH238421 5.329 9.912 3.698 0.0547 -0.5022 -0.3103 24439TIP3 H138422 5.243 9.949 3.718 0.4309 -0.2024 0.8019 24439TIP3 H238423 5.323 9.821 3.728 -0.7733 -1.3568 -2.7801 24440TIP3 OH238424 6.178 0.746 12.153 0.6055 -0.0011 0.6814 24440TIP3 H138425 6.128 0.682 12.204 -3.8266 0.1529 -2.8590 24440TIP3 H238426 6.222 0.694 12.086 -0.5948 0.3165 -0.3982 24441TIP3 OH238427 7.643 8.260 11.897 -0.2911 0.1070 -0.2216 24441TIP3 H138428 7.673 8.212 11.820 -2.7717 0.5338 -1.5229 24441TIP3 H238429 7.662 8.352 11.877 -1.2110 0.2470 -0.4790 24442TIP3 OH238430 5.518 6.958 4.515 -0.0240 0.1939 -0.3795 24442TIP3 H138431 5.422 6.950 4.509 -0.3155 1.2024 1.9251 24442TIP3 H238432 5.548 6.869 4.532 -0.3421 -0.3899 -2.5026 24443TIP3 OH238433 11.366 1.933 3.870 -0.4602 -0.5839 0.5665 24443TIP3 H138434 11.307 1.891 3.933 -1.5855 -2.1692 -1.4344 24443TIP3 H238435 11.311 1.954 3.795 1.1100 -0.0432 -0.4918 24444TIP3 OH238436 0.900 2.530 1.530 0.6228 -0.4913 -0.1731 24444TIP3 H138437 0.869 2.487 1.609 0.9351 0.3508 0.4233 24444TIP3 H238438 0.968 2.471 1.496 1.5819 -0.1211 1.0492 24445TIP3 OH238439 10.664 7.341 0.099 -0.9499 0.9124 0.0575 24445TIP3 H138440 10.676 7.250 0.125 0.6899 1.0013 -0.2896 24445TIP3 H238441 10.589 7.339 0.039 -0.0506 -0.4674 -1.1060 24446TIP3 OH238442 2.571 10.064 10.635 0.1728 -0.1572 -0.1099 24446TIP3 H138443 2.638 10.061 10.703 1.3593 1.3243 -1.1470 24446TIP3 H238444 2.610 10.116 10.565 -1.4711 -0.5997 -1.4290 24447TIP3 OH238445 3.575 5.152 13.774 0.3992 0.3142 -0.2784 24447TIP3 H138446 3.658 5.104 13.782 -0.2996 -0.7495 0.7974 24447TIP3 H238447 3.598 5.230 13.722 2.2367 0.4639 0.6779 24448TIP3 OH238448 9.862 3.325 12.130 0.4512 0.1021 0.5944 24448TIP3 H138449 9.894 3.415 12.126 1.1294 -0.1018 1.1920 24448TIP3 H238450 9.868 3.301 12.223 1.2947 -0.9204 0.2956 24449TIP3 OH238451 3.362 12.047 3.214 -0.1866 -0.0821 -0.0969 24449TIP3 H138452 3.451 12.083 3.207 0.0124 -0.5543 -0.0903 24449TIP3 H238453 3.332 12.075 3.301 -0.5543 1.1817 -0.6158 24450TIP3 OH238454 1.461 1.532 0.665 -0.2796 -0.0958 0.1114 24450TIP3 H138455 1.478 1.582 0.745 1.0564 -1.4202 0.7103 24450TIP3 H238456 1.449 1.598 0.598 -1.0461 1.0483 1.3240 24451TIP3 OH238457 10.973 4.275 11.511 0.3518 0.1190 0.1814 24451TIP3 H138458 10.976 4.291 11.417 -0.2450 -0.7757 -0.0052 24451TIP3 H238459 11.062 4.249 11.534 0.1535 -1.2098 -0.4476 24452TIP3 OH238460 4.013 6.434 0.723 -0.6509 0.3656 0.5949 24452TIP3 H138461 3.954 6.509 0.722 0.4683 1.2715 -0.0532 24452TIP3 H238462 3.975 6.372 0.662 -0.6405 1.1860 -0.2648 24453TIP3 OH238463 6.540 9.826 12.690 0.1364 0.1637 -0.2235 24453TIP3 H138464 6.633 9.846 12.680 -0.0605 0.8791 -0.7597 24453TIP3 H238465 6.513 9.794 12.604 -0.1318 0.0423 -0.0962 24454TIP3 OH238466 1.886 4.787 0.940 0.3628 0.0444 0.2307 24454TIP3 H138467 1.923 4.797 1.028 0.1483 0.9896 0.2211 24454TIP3 H238468 1.863 4.694 0.935 -0.1416 0.0906 1.3820 24455TIP3 OH238469 3.581 6.570 5.887 0.1038 -0.4162 -0.5732 24455TIP3 H138470 3.660 6.592 5.935 1.0206 0.5779 -2.4217 24455TIP3 H238471 3.570 6.476 5.899 1.9454 -0.6925 -0.8047 24456TIP3 OH238472 7.737 8.450 11.009 0.2816 -0.2070 0.4932 24456TIP3 H138473 7.742 8.404 10.925 -3.5632 -0.0717 -0.0226 24456TIP3 H238474 7.759 8.541 10.988 1.1407 -0.5088 0.0367 24457TIP3 OH238475 6.353 9.604 9.425 -0.6669 0.2635 0.2853 24457TIP3 H138476 6.334 9.528 9.369 -0.8703 0.7947 -0.3890 24457TIP3 H238477 6.413 9.571 9.492 -0.8507 -0.5190 0.0746 24458TIP3 OH238478 5.620 9.745 9.673 0.1979 0.5818 -0.2471 24458TIP3 H138479 5.563 9.686 9.723 -1.0963 -0.0087 -2.3099 24458TIP3 H238480 5.708 9.711 9.688 -0.2486 -0.1969 0.7707 24459TIP3 OH238481 8.838 0.424 9.913 0.1712 -0.0088 -0.1605 24459TIP3 H138482 8.847 0.392 10.003 1.2466 -1.6602 -0.8097 24459TIP3 H238483 8.860 0.517 9.918 -2.8373 0.7241 1.7621 24460TIP3 OH238484 4.088 0.858 1.080 0.2995 0.1795 0.2670 24460TIP3 H138485 4.016 0.850 1.143 -0.5739 -0.3215 -0.7537 24460TIP3 H238486 4.079 0.948 1.046 -0.5425 -0.2241 -0.6352 24461TIP3 OH238487 7.896 3.894 4.701 -0.4957 0.2814 0.2545 24461TIP3 H138488 7.952 3.962 4.737 0.0946 -0.6600 1.1651 24461TIP3 H238489 7.808 3.915 4.734 -0.4221 0.9275 0.0402 24462TIP3 OH238490 1.599 12.026 2.793 0.0268 0.1665 0.0126 24462TIP3 H138491 1.578 12.080 2.717 0.9082 -0.4496 -0.6889 24462TIP3 H238492 1.665 12.077 2.841 -0.6194 0.6108 0.4529 24463TIP3 OH238493 4.418 5.281 8.465 0.5999 0.1791 -0.0814 24463TIP3 H138494 4.510 5.304 8.474 0.5743 0.2535 -0.0121 24463TIP3 H238495 4.388 5.262 8.554 0.7232 -0.5170 -0.1837 24464TIP3 OH238496 11.094 1.100 2.102 0.0896 0.1696 -0.2315 24464TIP3 H138497 11.189 1.101 2.102 0.0880 0.4468 -0.3495 24464TIP3 H238498 11.069 1.157 2.030 -0.1668 0.3559 -0.0005 24465TIP3 OH238499 8.554 5.921 13.174 -0.3797 -0.5889 0.1531 24465TIP3 H138500 8.608 5.912 13.253 -0.2408 -0.6343 0.0546 24465TIP3 H238501 8.494 5.993 13.193 -0.1538 -0.4091 0.1891 24466TIP3 OH238502 5.501 3.741 12.202 0.9032 -0.3039 0.1369 24466TIP3 H138503 5.569 3.792 12.245 0.3605 0.3454 0.2282 24466TIP3 H238504 5.527 3.739 12.110 2.0521 -1.6728 0.4398 24467TIP3 OH238505 4.449 2.107 11.012 -0.2267 0.5771 -0.0839 24467TIP3 H138506 4.361 2.070 11.006 -0.4396 0.9055 0.7894 24467TIP3 H238507 4.478 2.117 10.921 -0.1296 -1.7606 -0.3550 24468TIP3 OH238508 6.324 7.988 9.837 -0.5769 0.5401 -0.1500 24468TIP3 H138509 6.330 7.955 9.747 0.3701 -2.6493 0.9362 24468TIP3 H238510 6.408 8.029 9.853 0.7245 -2.0620 0.2751 24469TIP3 OH238511 3.081 3.026 4.702 -0.4125 0.3369 -0.1701 24469TIP3 H138512 3.115 2.953 4.754 0.9858 0.5044 -0.8156 24469TIP3 H238513 3.115 3.011 4.614 0.2892 2.0051 -0.2193 24470TIP3 OH238514 10.788 3.908 3.220 -0.2195 -0.2762 -0.4412 24470TIP3 H138515 10.711 3.905 3.163 0.2902 0.4520 -1.1824 24470TIP3 H238516 10.816 3.817 3.226 -0.1814 -0.3441 -1.5044 24471TIP3 OH238517 5.219 3.476 4.030 0.4991 -0.3685 -0.5730 24471TIP3 H138518 5.258 3.526 3.959 -0.0506 0.7154 -0.1239 24471TIP3 H238519 5.261 3.510 4.110 0.5795 -1.0669 -0.3093 24472TIP3 OH238520 3.205 9.063 4.355 0.1292 0.0058 -0.1599 24472TIP3 H138521 3.288 9.054 4.308 -1.2987 -2.4757 -2.5562 24472TIP3 H238522 3.148 9.108 4.293 -0.9669 -0.5603 0.4023 24473TIP3 OH238523 10.764 5.834 11.271 -0.3360 0.3685 -0.3401 24473TIP3 H138524 10.756 5.881 11.354 -0.0998 -0.7005 0.3098 24473TIP3 H238525 10.857 5.842 11.248 0.2062 -1.5678 0.9072 24474TIP3 OH238526 4.356 3.870 2.128 -0.5828 -0.0340 -0.8137 24474TIP3 H138527 4.330 3.841 2.216 0.1940 -0.4902 -0.7243 24474TIP3 H238528 4.308 3.812 2.069 1.0300 -1.6525 -0.6336 24475TIP3 OH238529 4.387 6.565 2.015 0.0617 0.3823 -0.4731 24475TIP3 H138530 4.346 6.619 2.083 -0.0791 -0.9744 0.5655 24475TIP3 H238531 4.342 6.591 1.935 1.2245 3.0840 -0.3753 24476TIP3 OH238532 7.123 4.003 4.213 -0.1658 0.5727 -0.0670 24476TIP3 H138533 7.067 4.064 4.262 1.6925 4.2243 -2.0005 24476TIP3 H238534 7.109 4.028 4.121 -0.1568 -2.8991 -1.1478 24477TIP3 OH238535 7.447 6.060 11.659 -0.8469 -0.0905 -0.4416 24477TIP3 H138536 7.462 5.966 11.650 -2.5200 -0.8014 2.8646 24477TIP3 H238537 7.487 6.083 11.742 -0.5062 2.1770 -1.1681 24478TIP3 OH238538 0.421 1.191 11.106 0.0172 0.1374 -0.3710 24478TIP3 H138539 0.455 1.105 11.081 0.8349 0.4019 -0.1881 24478TIP3 H238540 0.440 1.198 11.199 -0.4301 0.3490 -0.2934 24479TIP3 OH238541 0.967 3.787 13.962 -0.0703 -0.2478 -0.3781 24479TIP3 H138542 1.014 3.857 14.006 -0.9045 0.3039 -0.3377 24479TIP3 H238543 1.035 3.732 13.924 0.6085 0.2520 0.0975 24480TIP3 OH238544 2.342 2.600 5.510 0.2111 -0.2447 -0.0562 24480TIP3 H138545 2.360 2.684 5.468 0.5324 -1.0348 -1.5792 24480TIP3 H238546 2.427 2.572 5.545 0.4266 -0.5715 -0.8061 24481TIP3 OH238547 8.318 4.862 4.507 -0.3337 0.3394 0.2457 24481TIP3 H138548 8.387 4.885 4.445 -0.7016 -1.1806 -0.7831 24481TIP3 H238549 8.347 4.899 4.591 2.6018 -1.6795 0.2540 24482TIP3 OH238550 5.019 9.358 14.139 0.3103 -0.7053 0.3085 24482TIP3 H138551 5.037 9.397 14.054 0.5803 0.4933 0.9101 24482TIP3 H238552 5.096 9.305 14.158 1.4469 1.1348 1.0024 24483TIP3 OH238553 3.563 2.021 0.576 -0.0816 0.3733 0.5637 24483TIP3 H138554 3.583 1.951 0.513 0.1359 1.3274 -0.4580 24483TIP3 H238555 3.647 2.064 0.591 -0.4497 1.2977 0.0702 24484TIP3 OH238556 6.582 10.135 12.651 0.1211 0.7866 -0.0111 24484TIP3 H138557 6.587 10.161 12.743 -0.8390 0.5240 0.1238 24484TIP3 H238558 6.596 10.216 12.603 0.0742 1.0264 0.3742 24485TIP3 OH238559 8.188 0.183 13.352 -0.1271 0.3461 1.0480 24485TIP3 H138560 8.135 0.259 13.328 1.6118 1.6502 1.1974 24485TIP3 H238561 8.196 0.132 13.271 -3.1793 -0.9750 1.4284 24486TIP3 OH238562 7.031 11.980 10.035 -0.5151 0.8711 -0.2035 24486TIP3 H138563 7.103 11.922 10.059 -1.1943 0.2061 0.2637 24486TIP3 H238564 7.046 12.000 9.942 -1.2635 -1.5604 -0.9162 24487TIP3 OH238565 3.925 6.340 11.756 0.2544 -0.0459 0.0623 24487TIP3 H138566 3.834 6.362 11.734 0.8314 1.6557 -0.8364 24487TIP3 H238567 3.977 6.410 11.715 1.9341 -0.6591 1.0476 24488TIP3 OH238568 11.870 1.369 12.870 0.3640 -0.2852 0.0690 24488TIP3 H138569 11.809 1.404 12.936 0.0336 -0.8966 0.0955 24488TIP3 H238570 11.952 1.357 12.917 0.2830 -0.1952 0.2340 24489TIP3 OH238571 8.299 11.153 13.107 -0.1656 -0.5278 -0.0189 24489TIP3 H138572 8.209 11.183 13.120 0.3783 -0.1439 4.3457 24489TIP3 H238573 8.354 11.226 13.135 1.3922 -2.0187 1.0538 24490TIP3 OH238574 0.623 1.450 8.555 -0.0505 0.1529 -0.1442 24490TIP3 H138575 0.536 1.490 8.556 -0.3216 -0.3902 1.5407 24490TIP3 H238576 0.610 1.364 8.595 1.2763 0.1044 0.2280 24491TIP3 OH238577 2.946 1.728 12.307 -0.7066 -0.3507 0.1057 24491TIP3 H138578 2.950 1.645 12.355 -0.3219 -1.6646 -2.0690 24491TIP3 H238579 2.943 1.795 12.376 1.1293 -2.0364 1.9740 24492TIP3 OH238580 11.004 4.475 13.937 -0.1067 -0.2701 0.2824 24492TIP3 H138581 11.015 4.464 14.032 0.5530 -2.6935 -0.0177 24492TIP3 H238582 11.035 4.393 13.900 -1.1799 0.2925 -2.0002 24493TIP3 OH238583 0.721 2.441 10.676 -0.4460 -0.2927 0.1156 24493TIP3 H138584 0.761 2.425 10.762 0.4582 1.7580 0.1355 24493TIP3 H238585 0.794 2.433 10.614 -0.6095 0.5328 -0.1888 24494TIP3 OH238586 0.173 7.267 4.901 -0.1382 0.6193 -0.0890 24494TIP3 H138587 0.117 7.295 4.973 -0.7280 0.9514 -0.6736 24494TIP3 H238588 0.245 7.219 4.944 -0.4891 0.7981 0.7113 24495TIP3 OH238589 1.083 3.260 0.005 0.3551 -0.1944 0.1178 24495TIP3 H138590 1.062 3.293 0.092 -1.0089 0.8172 -0.5657 24495TIP3 H238591 1.000 3.228 14.203 1.0787 -1.5277 -0.4343 24496TIP3 OH238592 10.554 6.812 9.950 0.2925 -0.3493 -0.2516 24496TIP3 H138593 10.549 6.908 9.955 1.9095 -0.2866 1.0283 24496TIP3 H238594 10.644 6.795 9.923 0.6579 -1.5282 1.5664 24497TIP3 OH238595 9.376 3.398 10.555 0.0576 -0.5348 0.1942 24497TIP3 H138596 9.302 3.419 10.499 -0.7948 -1.9431 0.7111 24497TIP3 H238597 9.419 3.325 10.511 1.6901 0.8181 -0.5373 24498TIP3 OH238598 3.824 9.784 2.755 -0.4882 0.4909 -0.3157 24498TIP3 H138599 3.888 9.760 2.822 0.7690 1.1813 -1.2200 24498TIP3 H238600 3.790 9.701 2.722 0.5659 0.0676 -0.3818 24499TIP3 OH238601 6.581 1.896 4.492 0.0761 -0.0210 0.0214 24499TIP3 H138602 6.585 1.952 4.570 -0.3712 -1.1405 0.8832 24499TIP3 H238603 6.514 1.831 4.513 0.0453 -0.4298 -1.2574 24500TIP3 OH238604 11.149 8.850 12.623 -0.5481 -0.4277 -0.4825 24500TIP3 H138605 11.205 8.917 12.585 0.9065 -0.7259 1.0438 24500TIP3 H238606 11.205 8.773 12.633 -1.8591 -1.5082 -1.0711 24501TIP3 OH238607 4.499 11.536 10.820 0.0889 -0.3480 -0.3793 24501TIP3 H138608 4.408 11.527 10.791 0.0858 0.3465 -0.6126 24501TIP3 H238609 4.550 11.493 10.752 -0.0882 -1.1493 -0.0160 24502TIP3 OH238610 10.874 11.009 11.145 0.3710 0.0671 0.0068 24502TIP3 H138611 10.785 11.016 11.178 0.8731 -0.2581 1.4995 24502TIP3 H238612 10.889 11.093 11.100 -0.0719 0.9109 1.3542 24503TIP3 OH238613 11.221 0.543 11.088 0.4247 -0.2199 0.3985 24503TIP3 H138614 11.199 0.635 11.101 1.1425 -0.1334 1.1037 24503TIP3 H238615 11.183 0.521 11.003 0.5203 0.8112 0.0751 24504TIP3 OH238616 0.801 9.327 12.737 -0.3378 0.0207 -0.5599 24504TIP3 H138617 0.814 9.401 12.678 -0.8886 -0.2650 -1.0509 24504TIP3 H238618 0.858 9.345 12.812 0.4063 0.3691 -1.1966 24505TIP3 OH238619 1.822 7.553 9.928 0.1658 0.0917 -0.0800 24505TIP3 H138620 1.881 7.623 9.899 1.0995 -1.1622 -1.3949 24505TIP3 H238621 1.748 7.598 9.968 2.5577 1.7435 2.8801 24506TIP3 OH238622 8.883 6.544 11.654 -0.3378 0.2471 0.0883 24506TIP3 H138623 8.892 6.455 11.689 2.4508 1.3244 2.5529 24506TIP3 H238624 8.951 6.551 11.587 -1.0622 0.3040 -0.6509 24507TIP3 OH238625 0.508 9.747 4.309 0.4264 -0.2509 0.6936 24507TIP3 H138626 0.571 9.745 4.237 0.0527 0.6194 0.3199 24507TIP3 H238627 0.460 9.829 4.297 -1.1088 -1.0996 0.6799 24508TIP3 OH238628 8.838 10.821 9.843 0.2420 -0.4337 0.5478 24508TIP3 H138629 8.852 10.829 9.748 0.9205 0.3052 0.6945 24508TIP3 H238630 8.745 10.841 9.854 0.0965 -0.7722 0.0175 24509TIP3 OH238631 11.675 0.527 1.593 -0.1768 -0.1084 -0.4268 24509TIP3 H138632 11.766 0.511 1.616 0.1093 2.4548 0.5382 24509TIP3 H238633 11.634 0.553 1.676 -1.6593 -0.6769 -0.9519 24510TIP3 OH238634 11.942 11.670 12.682 -0.8263 0.1870 0.1918 24510TIP3 H138635 11.988 11.618 12.748 -0.7857 -0.3683 -0.2634 24510TIP3 H238636 11.852 11.638 12.684 -0.4838 -0.9515 -1.0967 24511TIP3 OH238637 11.323 6.443 9.521 0.0481 0.5947 -0.1818 24511TIP3 H138638 11.369 6.384 9.462 -0.1742 0.4964 -0.2585 24511TIP3 H238639 11.386 6.463 9.589 -0.1097 -0.3043 0.2392 24512TIP3 OH238640 5.094 5.512 12.237 -0.0846 0.8827 0.1787 24512TIP3 H138641 5.117 5.461 12.315 0.0140 -3.0193 -2.1103 24512TIP3 H238642 5.172 5.506 12.181 -1.3992 0.2926 -1.6795 24513TIP3 OH238643 3.990 2.135 2.327 -0.3963 -0.7340 0.1649 24513TIP3 H138644 4.019 2.101 2.412 0.1725 -0.1172 0.2328 24513TIP3 H238645 3.958 2.223 2.347 1.8535 0.3145 -0.5664 24514TIP3 OH238646 3.339 2.372 2.026 -0.2820 -0.0522 0.0120 24514TIP3 H138647 3.265 2.396 2.083 -0.6032 1.0770 -0.8490 24514TIP3 H238648 3.391 2.452 2.019 0.0232 -0.3171 -0.8748 24515TIP3 OH238649 4.714 8.917 11.652 0.0846 0.2257 -0.0111 24515TIP3 H138650 4.687 8.868 11.574 1.1666 0.5911 -0.6334 24515TIP3 H238651 4.805 8.940 11.636 -0.0945 1.5676 0.7119 24516TIP3 OH238652 0.671 3.493 2.149 0.0479 0.2127 0.1657 24516TIP3 H138653 0.725 3.539 2.213 -0.5109 0.2171 0.6398 24516TIP3 H238654 0.584 3.490 2.188 -0.6790 1.5424 -1.2419 24517TIP3 OH238655 3.644 10.927 12.274 0.1067 -0.0168 0.7262 24517TIP3 H138656 3.587 10.996 12.241 2.1149 1.6174 0.4567 24517TIP3 H238657 3.595 10.846 12.259 -1.8952 1.2423 0.0814 24518TIP3 OH238658 10.509 0.331 5.659 -0.1525 -0.2783 0.3985 24518TIP3 H138659 10.604 0.347 5.659 0.1054 -1.5907 -0.3338 24518TIP3 H238660 10.500 0.243 5.697 -0.9912 -0.5470 -0.3931 24519TIP3 OH238661 11.450 10.919 2.470 -0.6254 -0.2427 -0.5442 24519TIP3 H138662 11.533 10.921 2.517 -0.8707 -3.8594 0.3534 24519TIP3 H238663 11.386 10.954 2.532 -0.0625 0.9140 -0.5940 24520TIP3 OH238664 5.905 7.745 11.288 0.3021 -0.2303 0.2891 24520TIP3 H138665 5.909 7.662 11.241 -1.8029 0.8784 -2.0931 24520TIP3 H238666 5.994 7.779 11.286 0.7860 -1.4990 -0.5297 24521TIP3 OH238667 10.606 11.077 3.329 -0.5228 -0.1820 0.1629 24521TIP3 H138668 10.547 11.079 3.254 -0.7718 -0.0515 0.3594 24521TIP3 H238669 10.560 11.025 3.395 -0.6856 0.4231 0.5361 24522TIP3 OH238670 3.123 2.646 5.073 -0.2528 0.2616 0.1319 24522TIP3 H138671 3.095 2.557 5.096 -1.0529 0.7483 1.1075 24522TIP3 H238672 3.180 2.672 5.145 -0.6502 0.8326 0.2399 24523TIP3 OH238673 6.764 10.756 12.302 0.0503 -0.1230 -0.3259 24523TIP3 H138674 6.730 10.790 12.385 0.0030 -1.7915 0.3803 24523TIP3 H238675 6.800 10.671 12.325 -0.0828 -0.6703 -2.0583 24524TIP3 OH238676 4.087 4.494 10.651 -0.7422 0.6778 -0.2653 24524TIP3 H138677 4.164 4.529 10.605 -0.4757 0.1652 -0.2195 24524TIP3 H238678 4.046 4.435 10.587 -1.2307 1.1231 -0.3701 24525TIP3 OH238679 1.264 2.219 11.688 -0.5160 0.0330 -0.2431 24525TIP3 H138680 1.206 2.143 11.683 -1.2577 0.5372 0.5407 24525TIP3 H238681 1.233 2.278 11.620 -2.2155 1.1488 1.3930 24526TIP3 OH238682 4.845 8.332 13.981 0.1095 -0.2131 -0.5355 24526TIP3 H138683 4.783 8.327 13.908 -1.7259 -0.4980 0.9731 24526TIP3 H238684 4.855 8.426 13.998 -0.8842 -0.1947 -0.0116 24527TIP3 OH238685 2.835 5.004 3.144 -0.4877 0.1101 0.3536 24527TIP3 H138686 2.925 5.034 3.158 -0.4589 -0.3360 1.1936 24527TIP3 H238687 2.810 5.041 3.060 0.5525 0.0777 0.0176 24528TIP3 OH238688 8.935 11.870 5.375 -0.0460 0.0245 -0.2977 24528TIP3 H138689 9.030 11.877 5.361 0.0875 -2.2106 -0.8101 24528TIP3 H238690 8.902 11.957 5.350 1.7027 0.3903 -1.6164 24529TIP3 OH238691 3.930 5.332 1.989 0.0748 -0.3714 0.4343 24529TIP3 H138692 3.902 5.402 1.930 -0.2214 -1.3731 -0.6498 24529TIP3 H238693 3.850 5.308 2.037 0.0648 -0.2968 0.4553 24530TIP3 OH238694 5.886 1.906 0.364 -0.0682 0.8813 0.1933 24530TIP3 H138695 5.812 1.851 0.335 -0.2906 0.5222 1.3943 24530TIP3 H238696 5.864 1.993 0.332 -0.1371 0.4525 -0.9985 24531TIP3 OH238697 11.352 2.147 12.213 0.0699 -0.0341 -0.4705 24531TIP3 H138698 11.297 2.084 12.259 0.6960 0.8495 1.6325 24531TIP3 H238699 11.306 2.231 12.225 1.7739 0.7315 1.3845 24532TIP3 OH238700 2.082 2.945 13.594 0.1080 -0.5222 -0.6618 24532TIP3 H138701 2.077 3.001 13.517 1.0593 2.3502 1.1917 24532TIP3 H238702 2.171 2.910 13.592 0.0077 -0.7637 -1.0377 24533TIP3 OH238703 2.059 9.668 12.571 -0.0246 0.0058 0.3468 24533TIP3 H138704 1.976 9.639 12.534 0.5350 -1.8720 0.4594 24533TIP3 H238705 2.125 9.617 12.525 0.9458 0.3203 1.3496 24534TIP3 OH238706 1.111 2.640 13.715 -0.2245 0.2496 0.4613 24534TIP3 H138707 1.075 2.716 13.669 -0.5236 -0.4585 -0.5001 24534TIP3 H238708 1.104 2.663 13.808 1.8278 2.3627 0.1855 24535TIP3 OH238709 8.943 9.128 11.126 -0.2288 0.4900 -0.1189 24535TIP3 H138710 9.027 9.148 11.084 -0.3045 1.0659 -0.0068 24535TIP3 H238711 8.878 9.161 11.065 -0.3321 2.3355 0.8918 24536TIP3 OH238712 1.980 3.668 12.431 0.0007 0.1697 0.0385 24536TIP3 H138713 2.034 3.637 12.359 -0.2430 -1.2409 0.4466 24536TIP3 H238714 1.963 3.760 12.410 1.0921 0.1578 -0.9748 24537TIP3 OH238715 10.196 3.514 11.148 0.5704 -0.9027 -0.1628 24537TIP3 H138716 10.227 3.567 11.074 -0.3037 -0.0792 0.0356 24537TIP3 H238717 10.260 3.530 11.217 -0.3978 1.0803 0.3631 24538TIP3 OH238718 4.105 0.955 13.677 -0.1369 0.1840 -0.1480 24538TIP3 H138719 4.117 0.924 13.767 -0.4198 0.3426 -0.0555 24538TIP3 H238720 4.052 0.887 13.635 0.6388 -0.2737 -0.4182 24539TIP3 OH238721 4.308 7.994 4.991 0.6800 -0.0560 0.5780 24539TIP3 H138722 4.278 8.005 5.082 -0.9795 0.0033 0.0617 24539TIP3 H238723 4.337 7.903 4.986 -2.0553 -1.0100 0.4650 24540TIP3 OH238724 10.351 0.483 4.211 0.6546 0.3221 -0.3521 24540TIP3 H138725 10.358 0.573 4.243 0.6156 -0.1095 0.9508 24540TIP3 H238726 10.342 0.430 4.291 -0.9788 -0.6937 -1.1503 24541TIP3 OH238727 11.399 1.034 3.350 0.3097 0.7900 0.0733 24541TIP3 H138728 11.394 0.996 3.438 -0.5262 1.6997 0.4350 24541TIP3 H238729 11.325 1.094 3.345 -0.8693 -0.7098 -2.0028 24542TIP3 OH238730 3.276 6.321 6.689 -0.1376 0.0285 0.4391 24542TIP3 H138731 3.181 6.329 6.701 -0.0096 4.3089 0.3484 24542TIP3 H238732 3.311 6.319 6.779 -0.2601 -2.2697 0.4784 24543TIP3 OH238733 8.002 7.634 9.506 0.3920 0.8651 -0.1851 24543TIP3 H138734 8.066 7.585 9.455 -1.8002 -1.2856 -1.0831 24543TIP3 H238735 7.962 7.694 9.443 1.3027 2.0043 0.3044 24544TIP3 OH238736 4.095 8.947 10.016 0.1012 -0.0722 -0.2215 24544TIP3 H138737 4.106 8.895 9.936 -0.2782 -0.4215 -0.0491 24544TIP3 H238738 4.003 8.935 10.041 0.0109 0.6703 -0.1684 24545TIP3 OH238739 2.107 5.648 0.786 -0.2912 0.2014 -0.3005 24545TIP3 H138740 2.072 5.737 0.799 0.1514 0.3480 -0.1187 24545TIP3 H238741 2.120 5.642 0.691 2.3704 1.3662 -0.0820 24546TIP3 OH238742 4.700 10.466 2.153 -0.3110 0.4041 -0.1990 24546TIP3 H138743 4.634 10.507 2.208 0.1742 -0.5855 1.1738 24546TIP3 H238744 4.779 10.518 2.167 -1.0040 2.4718 -2.9189 24547TIP3 OH238745 0.748 2.080 11.757 -0.0820 -0.3965 0.5435 24547TIP3 H138746 0.844 2.077 11.764 0.0589 0.3029 -0.6651 24547TIP3 H238747 0.724 1.992 11.728 -0.0438 -1.2200 2.8475 24548TIP3 OH238748 2.834 0.978 9.734 0.3343 0.2285 -0.5782 24548TIP3 H138749 2.866 1.005 9.647 -0.0675 -1.5340 -1.3253 24548TIP3 H238750 2.743 0.954 9.719 0.5907 -1.2246 0.0559 24549TIP3 OH238751 11.381 1.441 1.063 -0.0745 0.0936 -0.4026 24549TIP3 H138752 11.361 1.503 1.133 2.0926 0.0461 0.3342 24549TIP3 H238753 11.383 1.356 1.105 0.4193 -0.0408 -0.6907 24550TIP3 OH238754 9.416 9.539 4.273 -0.1657 0.1861 -0.1324 24550TIP3 H138755 9.384 9.596 4.203 0.8784 -0.4588 -1.1527 24550TIP3 H238756 9.340 9.526 4.330 -1.1224 0.4568 -1.3169 24551TIP3 OH238757 0.549 3.373 13.720 0.8013 -0.4105 -0.0205 24551TIP3 H138758 0.484 3.417 13.776 1.8417 -1.4536 2.1233 24551TIP3 H238759 0.631 3.420 13.736 1.3311 -1.3593 0.1359 24552TIP3 OH238760 6.132 5.854 11.079 -0.3291 0.0215 -0.2549 24552TIP3 H138761 6.208 5.799 11.061 -1.0872 -1.2773 0.3853 24552TIP3 H238762 6.059 5.810 11.036 -1.2229 -0.3318 1.4958 24553TIP3 OH238763 7.774 8.103 2.781 -0.0004 0.1256 -0.2188 24553TIP3 H138764 7.760 8.018 2.822 -2.5996 0.0032 -1.1730 24553TIP3 H238765 7.856 8.094 2.733 -1.1923 -2.6140 -1.9726 24554TIP3 OH238766 9.284 5.661 11.487 0.5322 0.3196 -0.1537 24554TIP3 H138767 9.332 5.579 11.501 -1.2295 -0.6180 0.6990 24554TIP3 H238768 9.352 5.725 11.467 1.8882 -1.5257 -1.8289 24555TIP3 OH238769 1.454 6.856 10.297 0.4946 0.1480 -0.5086 24555TIP3 H138770 1.485 6.869 10.387 -1.8737 0.6147 0.3064 24555TIP3 H238771 1.486 6.768 10.274 2.1918 0.5050 0.2772 24556TIP3 OH238772 3.008 2.092 13.798 0.0267 0.0433 0.0329 24556TIP3 H138773 2.939 2.026 13.795 0.4563 -0.4349 0.4064 24556TIP3 H238774 3.034 2.095 13.890 0.7295 -0.0286 -0.1584 24557TIP3 OH238775 3.456 2.538 0.394 0.0241 -0.5180 -0.8156 24557TIP3 H138776 3.460 2.450 0.432 -1.0731 -0.1816 0.1726 24557TIP3 H238777 3.498 2.594 0.460 -2.5470 0.1826 0.3514 24558TIP3 OH238778 6.301 0.603 9.876 0.1093 0.1363 0.4994 24558TIP3 H138779 6.218 0.564 9.849 0.5210 -0.9370 0.7111 24558TIP3 H238780 6.279 0.657 9.951 -0.4575 0.1518 0.3242 24559TIP3 OH238781 0.196 6.603 11.604 0.1047 0.2176 0.5402 24559TIP3 H138782 0.138 6.675 11.579 0.3230 0.5870 1.0653 24559TIP3 H238783 0.160 6.570 11.686 -0.0978 -0.3943 0.2051 24560TIP3 OH238784 8.055 7.073 13.140 -0.8792 -0.1017 -0.1207 24560TIP3 H138785 8.137 7.023 13.141 -0.9776 -0.3314 -1.6305 24560TIP3 H238786 8.076 7.153 13.093 -1.4725 -0.0725 -0.3428 24561TIP3 OH238787 8.295 3.114 13.646 0.1064 0.1659 0.3705 24561TIP3 H138788 8.382 3.076 13.655 0.0025 -0.5126 -1.0635 24561TIP3 H238789 8.282 3.166 13.725 1.6557 -0.0231 0.7744 24562TIP3 OH238790 9.799 2.184 3.817 0.0226 0.7554 -0.4882 24562TIP3 H138791 9.831 2.269 3.784 0.7882 0.0767 -1.5569 24562TIP3 H238792 9.817 2.187 3.911 1.6055 1.1249 -0.7778 24563TIP3 OH238793 8.263 10.461 1.783 -0.4904 -0.3669 -0.2636 24563TIP3 H138794 8.280 10.366 1.778 2.7785 0.1465 -1.2825 24563TIP3 H238795 8.327 10.492 1.847 -1.7631 1.1744 0.3178 24564TIP3 OH238796 1.184 1.487 2.611 0.0305 0.4075 -0.0994 24564TIP3 H138797 1.162 1.457 2.523 0.3434 -0.1625 0.0050 24564TIP3 H238798 1.180 1.582 2.606 0.0818 0.3817 -0.7404 24565TIP3 OH238799 7.760 12.235 12.157 -0.5656 0.1241 0.6827 24565TIP3 H138800 7.692 12.168 12.168 -0.5027 -0.8736 -3.4113 24565TIP3 H238801 7.718 0.042 12.106 0.9292 0.4637 -0.1525 24566TIP3 OH238802 10.016 9.831 11.880 0.1977 0.4898 0.0784 24566TIP3 H138803 9.955 9.758 11.868 0.0575 0.8791 -1.8989 24566TIP3 H238804 10.088 9.812 11.820 0.2721 1.8470 -0.2884 24567TIP3 OH238805 11.114 5.838 1.514 -0.3930 -0.7256 0.6296 24567TIP3 H138806 11.041 5.812 1.570 -0.0776 -0.7290 1.0393 24567TIP3 H238807 11.180 5.771 1.527 -0.1504 -0.4999 0.5801 24568TIP3 OH238808 3.159 11.378 3.543 0.4700 -0.4589 -0.4540 24568TIP3 H138809 3.192 11.455 3.590 1.9064 -0.5463 -1.2491 24568TIP3 H238810 3.173 11.399 3.451 0.8267 -1.6591 -0.6872 24569TIP3 OH238811 11.773 7.009 4.495 0.1222 -0.3680 0.4302 24569TIP3 H138812 11.840 7.055 4.545 -0.7869 1.1037 0.3614 24569TIP3 H238813 11.743 7.074 4.431 0.2567 -1.7397 -1.0868 24570TIP3 OH238814 6.810 0.456 10.217 0.3060 -0.0873 -0.4413 24570TIP3 H138815 6.747 0.403 10.168 0.4344 -0.2057 -0.4810 24570TIP3 H238816 6.870 0.490 10.150 1.4706 -1.5787 -0.2294 24571TIP3 OH238817 12.236 8.781 11.658 -0.1926 0.1310 -0.4722 24571TIP3 H138818 12.157 8.833 11.643 -1.8143 -1.2440 2.3216 24571TIP3 H238819 12.209 8.690 11.642 0.7970 -0.3721 0.5188 24572TIP3 OH238820 0.917 3.174 2.969 -0.2605 -0.3569 -0.2016 24572TIP3 H138821 0.970 3.163 2.890 1.4776 0.2278 0.8323 24572TIP3 H238822 0.852 3.103 2.964 1.5123 -2.0283 -0.8200 24573TIP3 OH238823 2.386 5.058 0.607 -0.4067 -0.0162 -0.6367 24573TIP3 H138824 2.355 5.014 0.527 -0.8017 0.9834 -1.0603 24573TIP3 H238825 2.481 5.058 0.598 -0.4308 -0.2492 -0.9314 24574TIP3 OH238826 10.553 3.469 3.892 -0.4733 0.1553 -0.3328 24574TIP3 H138827 10.541 3.505 3.804 -3.5745 -2.1451 -1.0353 24574TIP3 H238828 10.472 3.491 3.938 0.9851 1.1036 1.9491 24575TIP3 OH238829 0.957 8.416 12.452 -0.5083 -0.3449 -0.4413 24575TIP3 H138830 1.046 8.443 12.476 -0.5501 -0.2666 -0.3730 24575TIP3 H238831 0.959 8.408 12.357 -0.4625 -0.2219 -0.4495 24576TIP3 OH238832 2.904 1.492 5.595 0.2129 -0.1382 -0.2560 24576TIP3 H138833 2.958 1.570 5.579 -0.4268 0.8709 2.0689 24576TIP3 H238834 2.939 1.426 5.536 0.4816 2.0238 -2.6642 24577TIP3 OH238835 5.010 8.719 10.272 0.2086 0.0812 0.1656 24577TIP3 H138836 5.022 8.805 10.232 -0.5269 0.0784 -0.0791 24577TIP3 H238837 4.980 8.738 10.360 -0.4354 0.0806 -0.0482 24578TIP3 OH238838 4.753 7.001 0.444 -0.2012 -0.2062 -0.4106 24578TIP3 H138839 4.723 6.911 0.452 -3.5663 0.9038 1.6890 24578TIP3 H238840 4.806 7.016 0.522 0.1370 -0.2574 -0.6262 24579TIP3 OH238841 1.228 11.863 10.076 -0.6108 0.0534 0.3240 24579TIP3 H138842 1.238 11.953 10.046 -0.1673 -0.2681 -0.5164 24579TIP3 H238843 1.316 11.835 10.099 -0.7109 -0.2365 0.3633 24580TIP3 OH238844 7.021 0.517 4.024 -0.2074 -0.1208 -0.1279 24580TIP3 H138845 7.033 0.577 4.098 1.9183 0.7368 -1.0956 24580TIP3 H238846 7.094 0.536 3.965 -2.6134 0.3585 -3.2325 24581TIP3 OH238847 7.474 1.686 11.336 0.5593 -0.0735 -0.7287 24581TIP3 H138848 7.540 1.626 11.299 0.5716 0.0674 -0.9368 24581TIP3 H238849 7.475 1.761 11.278 1.0999 0.4762 -0.0308 24582TIP3 OH238850 9.555 3.502 8.890 0.0450 -0.1713 -0.4708 24582TIP3 H138851 9.576 3.463 8.805 0.0493 -1.2043 -0.0166 24582TIP3 H238852 9.561 3.429 8.952 -2.2359 0.0183 0.0803 24583TIP3 OH238853 6.406 3.080 10.720 0.1547 -0.8353 -0.0601 24583TIP3 H138854 6.327 3.121 10.684 -0.5530 -2.4877 -0.4796 24583TIP3 H238855 6.373 3.014 10.781 1.2882 0.1640 1.7184 24584TIP3 OH238856 2.105 2.464 8.581 0.0764 0.0688 0.6922 24584TIP3 H138857 2.058 2.541 8.548 2.4271 0.7243 -1.4758 24584TIP3 H238858 2.174 2.500 8.637 0.6215 -0.4897 0.4013 24585TIP3 OH238859 4.795 10.419 0.578 0.2068 -0.4866 -0.2973 24585TIP3 H138860 4.847 10.455 0.506 2.0981 0.4240 1.4165 24585TIP3 H238861 4.840 10.339 0.603 -0.1450 -0.5357 0.1928 24586TIP3 OH238862 8.862 1.094 0.105 -0.1548 -0.2209 0.1786 24586TIP3 H138863 8.956 1.087 0.118 -0.2194 -0.1560 0.7012 24586TIP3 H238864 8.841 1.022 0.045 0.3674 0.3780 -0.7433 24587TIP3 OH238865 2.323 1.488 11.674 0.2260 0.2914 -0.3215 24587TIP3 H138866 2.248 1.433 11.695 0.9234 -1.2619 -1.6575 24587TIP3 H238867 2.286 1.574 11.654 -1.1052 -0.2477 -0.2585 24588TIP3 OH238868 9.000 9.875 12.535 0.2030 0.2180 -0.0995 24588TIP3 H138869 9.053 9.955 12.534 0.8847 -0.2054 0.8060 24588TIP3 H238870 8.961 9.873 12.622 -1.7207 0.7518 -0.8849 24589TIP3 OH238871 3.158 10.453 2.231 0.3094 -0.4533 -0.1516 24589TIP3 H138872 3.177 10.371 2.277 -2.0274 -0.0234 1.8248 24589TIP3 H238873 3.160 10.429 2.138 1.7654 -2.2057 0.2618 24590TIP3 OH238874 7.831 4.855 13.452 -0.0058 -0.5232 0.1131 24590TIP3 H138875 7.905 4.797 13.437 0.1726 -0.0945 -0.7297 24590TIP3 H238876 7.798 4.831 13.539 2.3285 0.6200 1.4088 24591TIP3 OH238877 10.119 9.205 10.242 -0.0395 0.1279 0.3542 24591TIP3 H138878 10.105 9.274 10.177 1.4963 -1.3133 -1.6796 24591TIP3 H238879 10.199 9.230 10.287 -0.7938 0.8416 1.3244 24592TIP3 OH238880 7.339 4.025 13.922 0.3258 0.3112 0.0630 24592TIP3 H138881 7.359 3.953 13.983 -0.8500 0.3747 0.5495 24592TIP3 H238882 7.362 3.990 13.836 2.3397 0.3414 0.5467 24593TIP3 OH238883 4.426 2.369 11.684 -0.4834 0.3500 -0.1771 24593TIP3 H138884 4.469 2.318 11.615 -1.7710 -0.7531 -0.2061 24593TIP3 H238885 4.481 2.447 11.694 0.7583 -0.3588 -1.1366 24594TIP3 OH238886 3.310 9.912 13.487 -0.2650 0.1492 0.0918 24594TIP3 H138887 3.318 9.859 13.408 3.3121 1.6592 -0.8077 24594TIP3 H238888 3.249 9.981 13.464 -1.7951 -1.2356 -0.1387 24595TIP3 OH238889 8.713 9.734 13.057 0.1088 0.0904 -0.1023 24595TIP3 H138890 8.747 9.821 13.079 1.4137 -0.0558 -1.3466 24595TIP3 H238891 8.623 9.735 13.087 0.7366 1.0927 1.9060 24596TIP3 OH238892 7.222 10.448 9.804 0.0957 0.2813 -0.5932 24596TIP3 H138893 7.164 10.492 9.742 -0.0336 2.3666 0.8901 24596TIP3 H238894 7.186 10.470 9.890 2.3217 0.5557 0.3318 24597TIP3 OH238895 5.771 4.866 0.392 -0.0294 0.6704 0.4281 24597TIP3 H138896 5.857 4.833 0.420 0.6083 0.2570 -1.8037 24597TIP3 H238897 5.716 4.787 0.386 0.1849 0.5706 -0.5038 24598TIP3 OH238898 0.990 2.971 5.542 -0.2800 -0.7658 0.0321 24598TIP3 H138899 1.063 2.976 5.480 0.0271 -0.2219 0.4327 24598TIP3 H238900 1.016 2.901 5.602 -0.2931 -0.8706 -0.0823 24599TIP3 OH238901 4.585 11.889 12.323 -0.3369 -0.6830 -0.3426 24599TIP3 H138902 4.562 11.818 12.264 0.3782 -2.0488 0.9657 24599TIP3 H238903 4.609 11.846 12.405 0.9826 1.0116 0.2197 24600TIP3 OH238904 7.113 12.107 1.830 0.1393 -0.4033 -0.2020 24600TIP3 H138905 7.154 12.048 1.893 -0.2062 -1.3212 -0.8136 24600TIP3 H238906 7.046 12.054 1.788 -1.5402 0.9861 0.5951 24601TIP3 OH238907 0.392 4.422 12.506 0.5439 -0.4008 -0.2247 24601TIP3 H138908 0.469 4.450 12.456 1.1292 -0.5928 0.5583 24601TIP3 H238909 0.345 4.364 12.446 0.4151 0.5707 -1.1052 24602TIP3 OH238910 1.283 4.674 0.388 -0.1119 0.0456 0.1945 24602TIP3 H138911 1.317 4.721 0.464 1.8448 0.2246 -0.7432 24602TIP3 H238912 1.359 4.657 0.334 -1.1684 -1.8685 -0.7985 24603TIP3 OH238913 6.307 2.612 14.029 -0.2207 0.0002 0.6103 24603TIP3 H138914 6.344 2.611 14.118 -1.8520 0.8474 1.3410 24603TIP3 H238915 6.313 2.522 14.000 1.2341 -0.1162 1.1857 24604TIP3 OH238916 3.407 4.926 11.019 0.2727 -0.7128 0.3670 24604TIP3 H138917 3.373 4.866 10.953 -2.8628 -0.4995 1.6460 24604TIP3 H238918 3.495 4.893 11.037 0.5308 -1.8906 -2.4828 24605TIP3 OH238919 7.235 5.144 1.576 0.4265 -0.4186 -0.1940 24605TIP3 H138920 7.330 5.148 1.579 0.4426 -1.1061 0.8552 24605TIP3 H238921 7.206 5.218 1.629 0.3962 -0.5511 -0.0217 24606TIP3 OH238922 11.521 5.645 10.730 0.1716 0.3230 0.0359 24606TIP3 H138923 11.443 5.683 10.690 -0.1263 0.3372 0.6208 24606TIP3 H238924 11.594 5.684 10.682 -0.2017 -1.3721 -2.0393 24607TIP3 OH238925 8.077 9.809 3.638 -0.1710 -0.1463 0.9011 24607TIP3 H138926 8.114 9.870 3.575 -1.8169 0.7675 0.7583 24607TIP3 H238927 8.152 9.772 3.683 1.1849 -1.9082 -2.4762 24608TIP3 OH238928 5.943 8.394 10.854 -0.2827 0.2675 0.3624 24608TIP3 H138929 5.979 8.366 10.938 0.8059 -1.0937 -0.5043 24608TIP3 H238930 5.851 8.412 10.872 -0.2326 -0.6319 1.7025 24609TIP3 OH238931 7.802 5.991 13.258 0.1283 -0.5242 0.1129 24609TIP3 H138932 7.732 6.025 13.314 -0.3052 0.0635 -0.7613 24609TIP3 H238933 7.801 6.048 13.181 2.4409 0.3172 0.6473 24610TIP3 OH238934 11.573 9.846 9.410 -0.1772 0.1743 1.0813 24610TIP3 H138935 11.546 9.878 9.496 1.0659 1.1876 1.1278 24610TIP3 H238936 11.661 9.811 9.424 0.3245 0.9926 0.0959 24611TIP3 OH238937 9.911 4.104 12.417 0.5123 -0.1273 0.0288 24611TIP3 H138938 9.955 4.079 12.336 0.1789 0.1975 -0.2563 24611TIP3 H238939 9.894 4.021 12.462 -0.7399 -0.4627 -0.9976 24612TIP3 OH238940 3.686 9.549 2.599 -0.2781 0.0560 -1.1267 24612TIP3 H138941 3.773 9.509 2.599 0.3059 1.2111 0.5883 24612TIP3 H238942 3.643 9.514 2.677 -0.2892 1.6279 -0.3952 24613TIP3 OH238943 5.214 11.401 0.828 0.4272 0.0066 0.3424 24613TIP3 H138944 5.272 11.374 0.757 0.1610 0.3869 -0.0195 24613TIP3 H238945 5.182 11.487 0.802 -0.3375 -0.2165 0.5200 24614TIP3 OH238946 1.719 10.068 0.172 -0.4161 -0.3709 0.2074 24614TIP3 H138947 1.800 10.018 0.183 -0.9081 -1.2620 -0.1386 24614TIP3 H238948 1.650 10.002 0.174 -1.1313 0.3709 0.3872 24615TIP3 OH238949 8.139 7.695 1.455 0.2185 -0.2326 0.4117 24615TIP3 H138950 8.161 7.787 1.440 1.6029 -0.4104 1.1928 24615TIP3 H238951 8.064 7.679 1.398 0.3864 1.1917 -0.2600 24616TIP3 OH238952 4.222 3.014 10.737 -0.3534 -0.2773 -0.4589 24616TIP3 H138953 4.294 3.047 10.684 0.0144 -1.9115 -1.0310 24616TIP3 H238954 4.200 2.930 10.698 -0.9202 -0.9578 1.2317 24617TIP3 OH238955 8.691 4.199 8.646 -0.0285 -0.5092 0.7130 24617TIP3 H138956 8.778 4.170 8.618 -0.6420 -0.9781 -0.7846 24617TIP3 H238957 8.643 4.118 8.661 -0.5905 -0.2656 0.2706 24618TIP3 OH238958 10.647 8.696 1.758 0.1690 -0.4868 0.3558 24618TIP3 H138959 10.624 8.731 1.844 -0.5632 -1.3780 0.5328 24618TIP3 H238960 10.742 8.699 1.755 0.1609 1.8461 0.2164 24619TIP3 OH238961 9.716 8.044 11.402 0.0452 0.5621 0.0496 24619TIP3 H138962 9.812 8.050 11.402 0.2212 -1.4335 -0.6062 24619TIP3 H238963 9.695 8.012 11.490 0.1294 -0.4225 -0.2759 24620TIP3 OH238964 4.532 11.461 0.076 0.4479 0.3810 -0.5738 24620TIP3 H138965 4.471 11.526 0.041 1.2262 1.8358 0.6608 24620TIP3 H238966 4.495 11.438 0.161 0.8041 0.0901 -0.4977 24621TIP3 OH238967 10.852 10.454 13.853 -0.0842 -0.1548 0.3801 24621TIP3 H138968 10.838 10.498 13.769 -0.8557 0.7211 0.9447 24621TIP3 H238969 10.888 10.368 13.830 2.1520 0.9900 -0.7487 24622TIP3 OH238970 7.599 8.735 12.197 0.3559 0.6239 -0.2930 24622TIP3 H138971 7.603 8.795 12.271 -0.1793 1.4965 -0.9657 24622TIP3 H238972 7.630 8.651 12.233 1.3712 1.3461 0.5781 24623TIP3 OH238973 10.976 8.863 2.505 -0.0273 0.1947 0.5501 24623TIP3 H138974 11.070 8.877 2.494 -0.2039 0.4573 -0.8432 24623TIP3 H238975 10.936 8.947 2.484 -0.6495 -0.2968 -0.3153 24624TIP3 OH238976 9.188 9.944 0.776 -0.4930 -0.0694 0.2755 24624TIP3 H138977 9.236 9.862 0.781 2.8552 1.6648 -0.3046 24624TIP3 H238978 9.169 9.966 0.867 1.0247 -0.2324 0.6655 24625TIP3 OH238979 3.721 10.235 0.753 0.4311 0.6001 0.2181 24625TIP3 H138980 3.710 10.184 0.673 -3.1377 -1.3193 1.7018 24625TIP3 H238981 3.704 10.326 0.726 1.1724 0.2894 -1.4464 24626TIP3 OH238982 4.764 12.008 10.253 0.5531 0.6120 -0.4147 24626TIP3 H138983 4.798 11.920 10.268 1.4066 0.6496 -1.8335 24626TIP3 H238984 4.739 12.040 10.339 0.4171 -0.9408 0.1493 24627TIP3 OH238985 0.767 5.571 3.117 0.6932 0.2819 0.5077 24627TIP3 H138986 0.715 5.517 3.058 0.2747 -1.9262 2.7103 24627TIP3 H238987 0.705 5.633 3.155 0.5114 0.2174 0.3160 24628TIP3 OH238988 0.755 8.867 1.002 0.0794 -0.7233 0.3813 24628TIP3 H138989 0.800 8.796 0.958 2.9787 -0.5553 2.7800 24628TIP3 H238990 0.709 8.826 1.075 0.6569 -0.3489 0.9762 24629TIP3 OH238991 4.511 6.354 1.038 0.0364 -0.4229 -0.1587 24629TIP3 H138992 4.576 6.422 1.052 1.1884 -1.4031 -0.5803 24629TIP3 H238993 4.427 6.397 1.055 0.8636 0.3660 2.3342 24630TIP3 OH238994 12.248 4.120 8.780 -0.3946 0.2700 -0.0248 24630TIP3 H138995 12.206 4.065 8.846 -2.5314 2.0678 0.2297 24630TIP3 H238996 0.068 4.149 8.822 -1.0922 0.3595 1.3181 24631TIP3 OH238997 5.207 8.082 1.963 0.2738 -0.3333 -0.1647 24631TIP3 H138998 5.119 8.117 1.979 0.9598 0.6705 1.8089 24631TIP3 H238999 5.203 8.046 1.875 -2.3135 -0.9597 0.1329 24632TIP3 OH239000 3.437 0.902 13.108 0.0475 -0.0466 -0.7130 24632TIP3 H139001 3.526 0.899 13.072 0.1373 0.7099 -0.5667 24632TIP3 H239002 3.381 0.892 13.031 0.2297 -2.6991 -0.5951 24633TIP3 OH239003 5.568 7.257 1.550 0.3740 0.2232 0.4221 24633TIP3 H139004 5.538 7.344 1.577 0.4469 0.8769 -1.4809 24633TIP3 H239005 5.661 7.269 1.529 -0.1443 0.2755 -2.0613 24634TIP3 OH239006 6.254 11.116 1.832 0.0484 -0.6083 0.5712 24634TIP3 H139007 6.199 11.177 1.782 -0.1226 -1.1920 0.0247 24634TIP3 H239008 6.343 11.148 1.820 -0.1410 0.2485 1.3201 24635TIP3 OH239009 11.654 4.215 13.678 -0.7562 -0.2414 -0.2142 24635TIP3 H139010 11.748 4.205 13.661 -0.7700 -0.9264 0.1159 24635TIP3 H239011 11.612 4.191 13.595 -0.6216 0.8217 -0.6184 24636TIP3 OH239012 1.122 9.398 10.165 -0.0006 -0.5115 -0.3890 24636TIP3 H139013 1.056 9.403 10.234 0.9714 0.4016 0.5327 24636TIP3 H239014 1.077 9.428 10.086 -1.1151 -1.4894 -0.1525 24637TIP3 OH239015 11.360 7.787 12.983 0.2747 0.3501 0.6251 24637TIP3 H139016 11.449 7.816 13.002 0.8973 -0.3699 -0.9915 24637TIP3 H239017 11.304 7.857 13.017 1.5701 1.8737 -0.2426 24638TIP3 OH239018 12.041 7.636 3.841 0.1359 -0.3369 0.0215 24638TIP3 H139019 12.095 7.671 3.770 0.0173 0.1430 0.1603 24638TIP3 H239020 11.958 7.683 3.833 -0.9621 -2.4167 -1.3570 24639TIP3 OH239021 3.748 1.925 9.883 -0.1039 -0.0831 -0.8168 24639TIP3 H139022 3.822 1.965 9.929 0.4126 -0.6322 -1.1391 24639TIP3 H239023 3.671 1.948 9.935 0.4202 -0.3803 0.1232 24640TIP3 OH239024 9.212 10.056 12.282 -0.2176 -0.4584 0.0356 24640TIP3 H139025 9.177 10.031 12.368 1.2101 -1.4205 0.3749 24640TIP3 H239026 9.271 10.129 12.301 0.6409 -1.1212 0.0046 24641TIP3 OH239027 8.378 10.210 11.573 0.4033 0.1061 0.2998 24641TIP3 H139028 8.433 10.132 11.570 0.0063 -0.2288 1.3081 24641TIP3 H239029 8.410 10.259 11.649 -0.7996 -0.2063 1.0451 24642TIP3 OH239030 11.664 6.899 3.066 -0.0850 -0.2959 0.0003 24642TIP3 H139031 11.715 6.906 3.148 -1.0729 -1.1033 0.7079 24642TIP3 H239032 11.726 6.926 2.998 0.6910 0.6387 1.0296 24643TIP3 OH239033 2.845 1.584 3.007 0.0884 -0.3070 0.3000 24643TIP3 H139034 2.826 1.496 2.976 2.6967 -0.3699 -1.4880 24643TIP3 H239035 2.925 1.575 3.060 -0.9074 0.7017 2.0816 24644TIP3 OH239036 4.940 4.880 4.472 -0.0970 -0.4371 -0.2465 24644TIP3 H139037 4.903 4.913 4.390 -0.0974 1.0364 0.3123 24644TIP3 H239038 5.033 4.900 4.467 -0.4266 1.7129 0.9953 24645TIP3 OH239039 3.047 4.400 14.015 -0.1277 -0.1767 -0.4322 24645TIP3 H139040 3.071 4.379 14.105 -0.2304 2.7838 0.3992 24645TIP3 H239041 2.967 4.350 13.999 0.3632 -1.3967 0.7928 24646TIP3 OH239042 3.747 3.075 2.142 0.7532 -0.0966 0.5768 24646TIP3 H139043 3.799 3.108 2.068 -1.2595 -1.5383 -1.6268 24646TIP3 H239044 3.760 2.980 2.140 -1.2288 -0.4095 0.4896 24647TIP3 OH239045 2.801 8.852 0.302 0.3821 -0.0696 0.2125 24647TIP3 H139046 2.765 8.789 0.365 -0.3101 1.9886 1.9665 24647TIP3 H239047 2.739 8.924 0.301 1.7342 1.1411 -0.8594 24648TIP3 OH239048 1.981 1.839 2.495 -0.2403 0.6582 -0.4262 24648TIP3 H139049 1.912 1.825 2.431 -0.2221 2.2645 -0.8457 24648TIP3 H239050 1.944 1.900 2.558 0.4856 0.8098 -0.1339 24649TIP3 OH239051 12.207 4.263 1.076 0.4300 0.5247 -0.3999 24649TIP3 H139052 12.200 4.168 1.086 2.4897 0.2038 -1.3516 24649TIP3 H239053 12.131 4.288 1.023 -1.8237 -0.0656 2.3373 24650TIP3 OH239054 11.600 6.146 12.839 0.7356 -0.1653 0.1349 24650TIP3 H139055 11.654 6.082 12.793 0.1499 -1.7844 1.6049 24650TIP3 H239056 11.570 6.206 12.770 2.1842 -0.8075 -1.1068 24651TIP3 OH239057 1.299 3.108 0.508 -0.3015 -0.1606 0.4952 24651TIP3 H139058 1.260 3.148 0.430 -0.6535 0.0695 0.7861 24651TIP3 H239059 1.293 3.175 0.576 2.1058 0.5154 0.1412 24652TIP3 OH239060 1.236 7.810 13.053 0.2414 -0.8540 0.8342 24652TIP3 H139061 1.329 7.817 13.075 0.5976 -0.0430 -0.7782 24652TIP3 H239062 1.230 7.734 12.996 -0.1145 -1.0103 1.0800 24653TIP3 OH239063 8.219 11.873 13.120 0.6742 -0.2184 -0.3928 24653TIP3 H139064 8.207 11.787 13.161 0.5903 0.1399 0.3565 24653TIP3 H239065 8.185 11.862 13.031 -1.8354 -0.2734 0.4864 24654TIP3 OH239066 1.266 0.623 12.674 -0.2243 -0.1288 -0.3205 24654TIP3 H139067 1.194 0.653 12.729 1.0613 3.0463 -0.1531 24654TIP3 H239068 1.325 0.577 12.734 -0.0072 1.1938 0.5316 24655TIP3 OH239069 6.638 10.485 12.207 -0.4259 -0.3476 0.7402 24655TIP3 H139070 6.578 10.559 12.196 1.2166 0.7265 -1.8264 24655TIP3 H239071 6.599 10.414 12.156 0.2768 0.2718 -0.7182 24656TIP3 OH239072 8.635 4.130 12.625 -0.5001 -0.3614 -0.1663 24656TIP3 H139073 8.547 4.158 12.597 -0.4993 0.2049 0.3698 24656TIP3 H239074 8.666 4.075 12.554 -0.9090 0.2172 -0.8138 24657TIP3 OH239075 1.549 4.405 1.675 -0.1762 0.2489 0.2562 24657TIP3 H139076 1.643 4.424 1.678 0.0791 -1.0314 2.7579 24657TIP3 H239077 1.544 4.322 1.626 0.2607 -0.7280 1.7972 24658TIP3 OH239078 11.756 10.884 11.359 0.3975 -0.0791 -0.5365 24658TIP3 H139079 11.794 10.829 11.428 1.5157 0.6472 -0.5463 24658TIP3 H239080 11.677 10.838 11.332 0.4867 -0.8898 0.5310 24659TIP3 OH239081 9.130 0.794 13.697 -0.1330 0.3303 -0.0854 24659TIP3 H139082 9.135 0.836 13.611 -0.8612 1.4817 0.4126 24659TIP3 H239083 9.157 0.862 13.759 0.8031 -0.6152 0.5813 24660TIP3 OH239084 6.859 5.112 0.161 0.1280 0.2710 0.1408 24660TIP3 H139085 6.894 5.067 0.238 0.7441 -0.0925 -0.3476 24660TIP3 H239086 6.804 5.182 0.197 1.1200 0.6785 0.9252 24661TIP3 OH239087 1.419 4.876 9.909 -0.2830 0.1706 0.6983 24661TIP3 H139088 1.390 4.808 9.848 -0.8835 0.6605 0.4342 24661TIP3 H239089 1.423 4.832 9.993 -1.4512 -0.0053 0.6766 24662TIP3 OH239090 0.791 0.632 4.229 -0.2928 -0.4155 0.0885 24662TIP3 H139091 0.789 0.712 4.176 -2.0007 -0.8015 -0.4962 24662TIP3 H239092 0.878 0.631 4.268 2.5578 -1.8340 -5.3624 24663TIP3 OH239093 5.012 5.225 11.556 -0.1364 0.2780 0.4615 24663TIP3 H139094 4.928 5.192 11.524 -0.6490 0.4580 1.5765 24663TIP3 H239095 5.074 5.203 11.487 -0.4252 -3.0746 1.1071 24664TIP3 OH239096 2.668 6.137 6.324 0.7553 0.2641 -0.3420 24664TIP3 H139097 2.688 6.043 6.327 0.0438 0.0973 -0.6885 24664TIP3 H239098 2.666 6.165 6.415 1.5106 0.0633 -0.2562 24665TIP3 OH239099 6.073 4.093 0.499 0.0366 -0.3380 -0.0503 24665TIP3 H139100 6.074 4.038 0.421 -0.1625 0.2294 -0.4613 24665TIP3 H239101 5.992 4.068 0.545 -1.8422 1.8606 -1.9100 24666TIP3 OH239102 4.564 0.356 9.543 -0.7135 -0.5042 0.0523 24666TIP3 H139103 4.598 0.407 9.469 -1.1186 0.6192 0.6243 24666TIP3 H239104 4.494 0.302 9.505 0.7499 -1.8471 -0.8685 24667TIP3 OH239105 9.789 8.654 4.417 0.0664 0.9051 -0.3779 24667TIP3 H139106 9.847 8.632 4.490 -1.5822 -1.3169 0.3901 24667TIP3 H239107 9.701 8.637 4.451 -0.8651 1.4637 -2.3663 24668TIP3 OH239108 4.355 3.882 12.830 0.2826 0.4683 0.2625 24668TIP3 H139109 4.429 3.838 12.788 0.6988 -0.3668 1.7926 24668TIP3 H239110 4.394 3.928 12.904 -0.7192 -0.1035 1.1784 24669TIP3 OH239111 8.531 12.239 9.715 0.1152 -0.2798 0.6289 24669TIP3 H139112 8.494 12.163 9.762 -0.0845 0.0587 1.0263 24669TIP3 H239113 8.625 12.223 9.716 0.0074 -1.0493 -0.2108 24670TIP3 OH239114 11.896 5.899 13.757 -0.0722 0.1136 -0.4105 24670TIP3 H139115 11.990 5.903 13.774 -0.2738 -1.8535 1.6037 24670TIP3 H239116 11.883 5.956 13.681 2.3077 2.7159 0.9433 24671TIP3 OH239117 8.883 11.658 1.235 -0.6382 -0.1437 -0.7259 24671TIP3 H139118 8.929 11.582 1.270 -3.3762 -2.0254 -0.8268 24671TIP3 H239119 8.942 11.695 1.169 1.3273 -1.3428 0.2874 24672TIP3 OH239120 7.013 4.075 14.107 -0.1164 -0.2717 0.1581 24672TIP3 H139121 7.009 4.165 14.075 1.6377 0.5289 1.9607 24672TIP3 H239122 6.925 4.058 14.141 -0.1308 1.2670 0.9862 24673TIP3 OH239123 3.882 8.493 12.296 -0.0551 -0.2634 -0.3249 24673TIP3 H139124 3.921 8.414 12.259 -0.2392 -1.2167 1.3849 24673TIP3 H239125 3.944 8.521 12.364 0.3385 1.4834 -1.3601 24674TIP3 OH239126 8.407 4.154 9.836 -0.0461 0.3582 0.3659 24674TIP3 H139127 8.403 4.162 9.931 0.5694 1.0486 0.3464 24674TIP3 H239128 8.469 4.222 9.809 0.5935 -0.5085 -0.4363 24675TIP3 OH239129 1.310 6.677 11.294 0.3872 -0.9024 -0.2622 24675TIP3 H139130 1.401 6.652 11.312 0.5202 0.8650 1.9001 24675TIP3 H239131 1.316 6.768 11.265 -0.7877 0.0299 2.1620 24676TIP3 OH239132 10.670 2.739 1.410 -0.1139 -0.9635 0.5773 24676TIP3 H139133 10.719 2.752 1.491 0.1281 1.0810 0.1573 24676TIP3 H239134 10.713 2.797 1.347 -0.5058 -2.2458 -0.9450 24677TIP3 OH239135 4.218 8.137 12.663 -0.0138 -0.0583 -0.2232 24677TIP3 H139136 4.140 8.158 12.714 -0.2625 0.3763 -0.7693 24677TIP3 H239137 4.226 8.042 12.671 -1.5802 -0.3586 -1.4845 24678TIP3 OH239138 6.548 8.373 10.523 0.1574 -0.5452 0.4050 24678TIP3 H139139 6.521 8.431 10.594 -0.0425 -0.9501 0.6647 24678TIP3 H239140 6.469 8.324 10.500 0.3935 -0.9342 0.4012 24679TIP3 OH239141 8.734 9.608 9.736 0.2826 -0.1448 0.2214 24679TIP3 H139142 8.760 9.645 9.651 0.5217 -0.7603 0.0248 24679TIP3 H239143 8.659 9.552 9.716 -0.4254 0.6387 0.6017 24680TIP3 OH239144 1.126 10.182 13.500 0.0424 0.3704 -0.7227 24680TIP3 H139145 1.178 10.258 13.475 0.5851 -0.4919 -2.4290 24680TIP3 H239146 1.137 10.174 13.595 -0.7084 2.8678 -0.3594 24681TIP3 OH239147 6.238 9.631 11.806 0.4355 0.4004 -0.4774 24681TIP3 H139148 6.200 9.585 11.881 -0.0728 -1.4938 -1.8346 24681TIP3 H239149 6.311 9.680 11.844 0.1538 -0.4392 1.2764 24682TIP3 OH239150 4.435 8.774 11.178 -0.0596 -0.1575 -0.1765 24682TIP3 H139151 4.379 8.720 11.234 0.5030 0.6074 1.1656 24682TIP3 H239152 4.426 8.862 11.213 -0.0982 0.4552 -1.6448 24683TIP3 OH239153 8.066 7.496 1.677 -0.0326 -0.8071 0.0278 24683TIP3 H139154 8.064 7.486 1.772 0.6035 -1.1142 0.0177 24683TIP3 H239155 8.159 7.505 1.656 -0.2322 0.1591 -0.4806 24684TIP3 OH239156 4.642 2.476 1.623 0.1945 0.1506 -0.0843 24684TIP3 H139157 4.679 2.553 1.580 1.3286 0.1458 0.8289 24684TIP3 H239158 4.686 2.401 1.582 -0.3786 0.0114 -0.4669 24685TIP3 OH239159 11.697 10.953 9.884 0.4235 0.3270 -0.1097 24685TIP3 H139160 11.743 10.874 9.853 1.3132 1.6558 -2.4350 24685TIP3 H239161 11.768 11.015 9.904 -0.2891 0.9777 0.4554 24686TIP3 OH239162 3.525 1.901 4.383 0.1078 -0.0839 0.2289 24686TIP3 H139163 3.486 1.868 4.302 1.2634 0.8461 -0.7441 24686TIP3 H239164 3.499 1.993 4.388 1.2513 0.2677 0.1089 24687TIP3 OH239165 9.838 10.979 0.140 0.1967 -0.3838 0.0742 24687TIP3 H139166 9.775 11.018 0.079 -0.8285 -0.3662 1.1317 24687TIP3 H239167 9.923 10.991 0.096 -0.4359 0.2633 -1.0232 24688TIP3 OH239168 4.080 11.798 3.221 0.1718 0.0216 0.6028 24688TIP3 H139169 4.164 11.842 3.212 -0.2196 1.0846 1.8312 24688TIP3 H239170 4.102 11.705 3.226 1.0803 0.0911 -1.2271 24689TIP3 OH239171 9.821 6.313 3.785 -0.0984 -0.2653 -0.0159 24689TIP3 H139172 9.751 6.373 3.762 1.1067 0.9916 -0.5329 24689TIP3 H239173 9.807 6.292 3.877 -0.7084 0.5637 0.0803 24690TIP3 OH239174 0.608 5.761 2.937 -0.1627 -0.1055 -0.3157 24690TIP3 H139175 0.585 5.678 2.978 2.7365 0.4124 2.7039 24690TIP3 H239176 0.528 5.813 2.943 -0.6799 -1.0457 2.2843 24691TIP3 OH239177 8.586 0.882 4.385 -0.0495 0.5989 0.5277 24691TIP3 H139178 8.563 0.792 4.360 0.8279 0.0495 1.6142 24691TIP3 H239179 8.505 0.931 4.374 -0.0613 0.1469 -2.0799 24692TIP3 OH239180 8.575 7.415 0.148 -0.7297 0.8170 0.2368 24692TIP3 H139181 8.488 7.424 0.187 -1.1176 1.9634 -0.8383 24692TIP3 H239182 8.614 7.502 0.154 0.2258 0.3946 0.3955 24693TIP3 OH239183 0.481 8.588 13.357 -0.0570 -0.4395 0.0465 24693TIP3 H139184 0.489 8.532 13.279 -0.7290 -0.1465 -0.2347 24693TIP3 H239185 0.397 8.564 13.395 -1.1835 1.5581 -1.0253 24694TIP3 OH239186 7.920 4.337 0.112 0.3889 -0.0503 -0.4491 24694TIP3 H139187 7.966 4.287 0.180 -1.1675 -0.3962 0.4039 24694TIP3 H239188 7.827 4.329 0.136 -0.2079 -0.2235 -2.6644 24695TIP3 OH239189 6.976 1.997 2.590 0.1103 0.3197 0.0290 24695TIP3 H139190 7.064 1.962 2.601 0.3563 0.7011 -0.6939 24695TIP3 H239191 6.943 1.956 2.510 -1.5112 -2.1255 1.8111 24696TIP3 OH239192 4.477 1.375 11.872 0.7629 -0.7326 0.2857 24696TIP3 H139193 4.552 1.433 11.889 -1.1606 1.9472 0.1182 24696TIP3 H239194 4.431 1.371 11.956 0.1163 -0.8814 -0.0735 24697TIP3 OH239195 10.372 0.249 3.826 0.4167 -0.1122 0.1324 24697TIP3 H139196 10.430 0.246 3.902 -0.2596 -1.0161 0.6301 24697TIP3 H239197 10.317 0.325 3.842 0.1344 -0.4203 0.6664 24698TIP3 OH239198 8.426 4.909 13.351 0.6211 -0.5650 -0.1672 24698TIP3 H139199 8.517 4.932 13.369 0.7436 -1.8195 0.9778 24698TIP3 H239200 8.395 4.870 13.433 -1.0132 0.0153 -0.4807 24699TIP3 OH239201 0.488 9.315 11.181 -0.1303 -0.2864 -0.0497 24699TIP3 H139202 0.573 9.349 11.209 -1.2726 0.9387 2.1855 24699TIP3 H239203 0.441 9.393 11.149 -0.3795 -0.9867 -1.4636 24700TIP3 OH239204 2.114 3.578 3.840 -0.1824 0.5262 0.4179 24700TIP3 H139205 2.205 3.606 3.844 -0.1187 0.2567 0.8668 24700TIP3 H239206 2.080 3.620 3.761 0.6818 -0.3949 -0.4849 24701TIP3 OH239207 6.097 1.580 3.458 0.6637 0.6369 -0.7296 24701TIP3 H139208 6.057 1.667 3.464 -1.5981 -0.2975 -1.2640 24701TIP3 H239209 6.144 1.581 3.375 0.8591 1.4219 -0.6167 24702TIP3 OH239210 4.203 9.986 0.265 0.2254 -0.8108 0.0892 24702TIP3 H139211 4.147 10.057 0.295 -1.9787 -2.3819 -0.0491 24702TIP3 H239212 4.280 10.029 0.230 -0.9796 1.4889 0.0947 24703TIP3 OH239213 10.463 4.180 3.879 0.0094 -0.6063 -0.3954 24703TIP3 H139214 10.466 4.085 3.892 2.1104 -0.5441 -0.1344 24703TIP3 H239215 10.458 4.192 3.784 1.5361 -1.0053 -0.5534 24704TIP3 OH239216 4.378 2.606 14.211 0.3131 -0.1116 -0.5507 24704TIP3 H139217 4.415 2.529 14.167 0.3571 0.6779 -1.9622 24704TIP3 H239218 4.446 2.632 0.040 -0.1429 -1.8129 0.7539 24705TIP3 OH239219 10.091 3.074 4.394 -0.3624 0.4039 -0.1923 24705TIP3 H139220 10.047 2.990 4.381 -0.6197 0.5029 0.0226 24705TIP3 H239221 10.057 3.130 4.324 3.2253 -0.9274 -3.4037 24706TIP3 OH239222 6.494 10.526 0.853 0.1670 -0.7766 -0.7217 24706TIP3 H139223 6.500 10.447 0.907 2.4519 0.0078 0.3142 24706TIP3 H239224 6.423 10.577 0.892 1.9081 -0.1226 1.8354 24707TIP3 OH239225 4.264 9.122 2.372 0.1675 0.2049 0.2255 24707TIP3 H139226 4.186 9.090 2.326 -0.1985 -0.2649 1.1211 24707TIP3 H239227 4.337 9.101 2.314 -0.0707 -2.2176 0.6915 24708TIP3 OH239228 8.414 0.228 9.889 -0.0055 0.3816 -0.0321 24708TIP3 H139229 8.453 0.157 9.838 -0.6261 0.0210 -0.0166 24708TIP3 H239230 8.381 0.290 9.823 -1.6775 -0.5483 -0.1370 24709TIP3 OH239231 2.879 2.776 0.755 -0.0807 -0.2440 -0.5353 24709TIP3 H139232 2.884 2.749 0.663 2.3446 0.6127 -0.7407 24709TIP3 H239233 2.936 2.853 0.760 -1.5356 0.7863 1.3601 24710TIP3 OH239234 12.232 11.223 2.643 -0.0300 0.2028 0.2909 24710TIP3 H139235 12.222 11.268 2.727 -2.2826 0.8649 -0.2641 24710TIP3 H239236 0.018 11.143 2.664 -0.1634 0.5605 2.1221 24711TIP3 OH239237 9.062 4.061 10.272 -0.6033 0.1728 -0.3467 24711TIP3 H139238 9.089 4.034 10.359 2.2812 -0.7241 -1.4247 24711TIP3 H239239 8.997 3.995 10.245 2.0684 -2.5399 -0.6732 24712TIP3 OH239240 12.131 0.340 10.161 -0.3658 -0.4160 0.4010 24712TIP3 H139241 12.052 0.343 10.107 -0.2101 3.2259 0.1331 24712TIP3 H239242 12.100 0.320 10.249 -1.8606 2.0252 0.5201 24713TIP3 OH239243 9.427 1.210 4.782 -0.6910 -0.3049 -0.5544 24713TIP3 H139244 9.408 1.285 4.838 1.5474 0.5791 -0.8754 24713TIP3 H239245 9.386 1.232 4.698 -0.9453 0.0499 -0.3404 24714TIP3 OH239246 3.054 10.807 4.778 0.3598 -0.3421 -0.3547 24714TIP3 H139247 3.093 10.878 4.829 -1.7451 0.9908 -0.4781 24714TIP3 H239248 2.961 10.811 4.799 -0.2988 -0.9992 -2.8468 24715TIP3 OH239249 2.512 4.145 9.042 -0.1382 0.0099 0.2303 24715TIP3 H139250 2.603 4.176 9.043 -0.4321 0.9198 0.2997 24715TIP3 H239251 2.492 4.128 8.950 0.4348 -1.2482 0.3256 24716TIP3 OH239252 11.578 2.481 9.166 -0.5021 0.4506 0.2000 24716TIP3 H139253 11.651 2.494 9.106 -0.3459 2.8182 0.8191 24716TIP3 H239254 11.501 2.513 9.119 -0.8951 -0.5023 0.1659 24717TIP3 OH239255 0.453 8.424 0.913 0.4001 -0.6561 -0.1996 24717TIP3 H139256 0.430 8.339 0.876 0.1902 -0.8875 0.4526 24717TIP3 H239257 0.537 8.409 0.957 0.8567 -0.2837 -0.9100 24718TIP3 OH239258 4.184 10.002 14.188 0.0193 0.4205 -0.2220 24718TIP3 H139259 4.124 10.014 14.115 -1.9105 0.4046 1.2949 24718TIP3 H239260 4.217 9.913 14.176 -0.9399 0.1001 -0.6066 24719TIP3 OH239261 5.549 2.216 2.526 0.2688 0.5173 -0.2193 24719TIP3 H139262 5.639 2.248 2.517 0.1061 0.6353 -1.5416 24719TIP3 H239263 5.544 2.139 2.470 -0.6165 0.8682 -0.6441 24720TIP3 OH239264 4.890 9.988 8.712 -0.0352 -0.0192 0.6549 24720TIP3 H139265 4.944 9.944 8.646 -0.4074 -0.2775 0.5187 24720TIP3 H239266 4.804 9.946 8.704 -0.0302 -0.1815 1.4435 24721TIP3 OH239267 1.794 4.650 3.237 -0.1884 -0.1088 1.2302 24721TIP3 H139268 1.872 4.703 3.255 1.0713 -2.0852 1.9493 24721TIP3 H239269 1.828 4.572 3.192 -1.9979 -0.2377 -0.0271 24722TIP3 OH239270 4.869 9.731 11.377 -0.3455 0.1885 0.0214 24722TIP3 H139271 4.811 9.673 11.328 -1.3150 1.3549 -0.2609 24722TIP3 H239272 4.882 9.686 11.461 1.9447 -2.2165 -1.4387 24723TIP3 OH239273 7.126 10.920 1.527 -0.3882 -0.2721 -0.0844 24723TIP3 H139274 7.142 10.900 1.619 -1.6980 -0.0133 0.2158 24723TIP3 H239275 7.098 10.836 1.489 -0.3957 -0.2509 -0.1253 24724TIP3 OH239276 11.162 5.701 13.044 0.0212 -0.2032 0.0571 24724TIP3 H139277 11.221 5.644 13.093 1.9658 -0.5428 -2.4801 24724TIP3 H239278 11.168 5.785 13.090 0.4849 -0.8881 1.3213 24725TIP3 OH239279 1.524 7.560 9.630 -0.1588 -0.3138 -0.3344 24725TIP3 H139280 1.457 7.573 9.697 1.2196 1.0590 0.8493 24725TIP3 H239281 1.502 7.623 9.561 -1.1216 -1.1736 -0.8376 24726TIP3 OH239282 6.409 2.862 0.162 -0.2215 -0.4683 -0.3749 24726TIP3 H139283 6.337 2.901 0.113 1.4780 1.8039 -1.2643 24726TIP3 H239284 6.483 2.864 0.101 0.7494 -2.2079 0.6783 24727TIP3 OH239285 10.495 0.019 8.871 0.0253 0.3018 -0.1903 24727TIP3 H139286 10.510 0.037 8.778 -0.1845 0.6670 -0.1516 24727TIP3 H239287 10.582 0.029 8.911 0.1832 -0.1963 -0.3998 24728TIP3 OH239288 3.683 5.673 1.665 0.0291 0.0766 0.0820 24728TIP3 H139289 3.662 5.624 1.586 0.1077 0.4798 -0.1932 24728TIP3 H239290 3.615 5.740 1.671 1.0495 1.2230 -0.6729 24729TIP3 OH239291 5.565 9.851 10.313 -0.7420 -0.0594 -0.1466 24729TIP3 H139292 5.554 9.756 10.318 1.6940 -0.3633 1.1551 24729TIP3 H239293 5.587 9.868 10.221 0.5280 -1.0312 -0.0546 24730TIP3 OH239294 11.190 7.663 5.907 0.5103 0.5050 0.2055 24730TIP3 H139295 11.143 7.715 5.843 -1.4855 0.3304 1.4545 24730TIP3 H239296 11.175 7.572 5.881 1.0258 0.4596 0.0452 24731TIP3 OH239297 11.392 8.890 9.845 -0.5474 0.2043 0.3106 24731TIP3 H139298 11.316 8.843 9.811 -0.9381 2.6262 -2.6323 24731TIP3 H239299 11.357 8.947 9.914 -0.5823 -1.4893 1.7709 24732TIP3 OH239300 1.909 1.727 10.942 -0.2856 0.1225 0.3990 24732TIP3 H139301 1.924 1.683 11.026 -0.8477 0.5606 0.7421 24732TIP3 H239302 1.995 1.732 10.901 -0.3797 -2.6176 -0.3261 24733TIP3 OH239303 5.501 7.384 11.782 -0.7826 0.8136 -0.4485 24733TIP3 H139304 5.581 7.331 11.779 -1.5604 -0.3438 -1.5418 24733TIP3 H239305 5.532 7.474 11.771 0.4997 0.5616 0.7520 24734TIP3 OH239306 11.041 7.088 13.954 0.0840 0.1504 -0.0104 24734TIP3 H139307 11.042 7.173 13.908 -0.5626 0.6249 0.8288 24734TIP3 H239308 11.068 7.025 13.887 2.0908 1.1872 -0.2774 24735TIP3 OH239309 0.691 8.493 13.526 0.0124 -0.0761 0.3304 24735TIP3 H139310 0.763 8.548 13.497 -0.7372 0.7364 -0.0513 24735TIP3 H239311 0.633 8.487 13.450 0.8092 -2.6781 -0.1343 24736TIP3 OH239312 0.699 1.807 11.966 -0.5409 0.3772 0.6704 24736TIP3 H139313 0.618 1.838 11.925 -1.1255 -1.1633 0.5885 24736TIP3 H239314 0.727 1.734 11.911 -0.1594 -0.3517 1.7985 24737TIP3 OH239315 4.824 5.204 12.681 -0.2144 -0.1604 -0.7666 24737TIP3 H139316 4.757 5.204 12.749 -0.4542 -0.6354 -0.9943 24737TIP3 H239317 4.889 5.267 12.711 0.2113 -1.1377 0.4376 24738TIP3 OH239318 0.742 4.114 11.715 0.8730 0.3606 -0.0921 24738TIP3 H139319 0.824 4.151 11.747 1.7937 -1.3531 -0.3160 24738TIP3 H239320 0.676 4.142 11.779 1.6022 1.8091 0.0626 24739TIP3 OH239321 2.154 4.827 9.615 -0.5435 -0.4549 0.4983 24739TIP3 H139322 2.169 4.897 9.678 0.2434 -1.7860 1.8592 24739TIP3 H239323 2.134 4.751 9.668 -2.4590 -1.0535 -0.9844 24740TIP3 OH239324 6.635 1.552 4.748 -0.0310 0.5150 0.3526 24740TIP3 H139325 6.560 1.522 4.799 -0.1405 -1.0560 -0.6601 24740TIP3 H239326 6.676 1.472 4.715 2.3362 1.3064 1.1663 24741TIP3 OH239327 9.847 11.195 12.727 0.3767 0.2296 0.4617 24741TIP3 H139328 9.834 11.289 12.714 -1.3841 -0.0328 0.0777 24741TIP3 H239329 9.896 11.167 12.650 -0.4187 0.5861 -0.1900 24742TIP3 OH239330 0.223 11.343 2.798 0.8833 -0.1771 0.0483 24742TIP3 H139331 0.146 11.380 2.842 1.2508 1.5027 -0.6614 24742TIP3 H239332 0.264 11.289 2.865 -0.5608 -0.5999 0.6324 24743TIP3 OH239333 5.853 6.187 2.992 -0.2631 -0.3141 0.0474 24743TIP3 H139334 5.763 6.207 3.017 0.4057 1.7053 1.0888 24743TIP3 H239335 5.847 6.108 2.939 -2.7204 0.2061 -0.5444 24744TIP3 OH239336 1.289 2.823 13.189 0.1097 0.0643 -0.0740 24744TIP3 H139337 1.349 2.821 13.113 -0.6500 3.7432 -0.9346 24744TIP3 H239338 1.345 2.800 13.263 1.3618 -1.6137 -1.4453 24745TIP3 OH239339 0.923 2.417 10.183 -0.2250 0.2554 -0.1473 24745TIP3 H139340 0.972 2.335 10.180 -0.7071 -0.1981 2.3952 24745TIP3 H239341 0.871 2.417 10.103 0.3050 -1.5578 -0.5351 24746TIP3 OH239342 7.607 9.223 1.725 0.5111 0.2990 -0.2985 24746TIP3 H139343 7.621 9.317 1.718 1.2176 0.3019 0.8552 24746TIP3 H239344 7.695 9.185 1.715 -0.0017 -0.4271 -2.8634 24747TIP3 OH239345 6.203 1.947 13.893 -0.4192 0.0891 -0.4408 24747TIP3 H139346 6.128 1.905 13.851 -1.2490 1.4952 -0.4004 24747TIP3 H239347 6.165 1.997 13.966 0.8727 -1.5331 1.4602 24748TIP3 OH239348 3.276 4.656 10.156 0.4946 0.4257 0.2614 24748TIP3 H139349 3.234 4.737 10.186 0.1570 0.3378 0.0349 24748TIP3 H239350 3.336 4.632 10.227 -0.5651 0.0199 1.0479 24749TIP3 OH239351 8.109 0.916 10.211 -0.1704 -0.8979 0.2830 24749TIP3 H139352 8.055 0.959 10.277 -1.1811 -2.4693 0.5557 24749TIP3 H239353 8.135 0.833 10.251 -1.2794 -2.1565 -1.4314 24750TIP3 OH239354 11.737 7.949 4.408 0.2678 0.0416 0.8293 24750TIP3 H139355 11.798 7.876 4.398 -0.7628 -0.6553 -1.0302 24750TIP3 H239356 11.702 7.940 4.496 -0.9350 -2.6788 0.1781 24751TIP3 OH239357 7.533 1.813 4.583 0.4439 0.0151 -0.2823 24751TIP3 H139358 7.504 1.832 4.672 1.4078 0.4534 -0.0467 24751TIP3 H239359 7.614 1.763 4.595 0.0492 -0.7902 -0.9146 24752TIP3 OH239360 7.297 8.778 2.232 -0.4559 0.3505 -0.6487 24752TIP3 H139361 7.270 8.830 2.156 -2.3687 -2.0565 -1.7773 24752TIP3 H239362 7.327 8.843 2.296 -4.1795 3.0893 -1.2783 24753TIP3 OH239363 7.332 9.633 12.473 -0.0596 0.1941 -0.6996 24753TIP3 H139364 7.355 9.565 12.409 -0.4468 1.1016 -1.8409 24753TIP3 H239365 7.237 9.639 12.467 0.0089 1.1570 -0.9578 24754TIP3 OH239366 4.399 12.189 2.659 -0.0649 -0.1548 -0.3197 24754TIP3 H139367 4.367 12.191 2.749 1.2535 1.0584 0.1637 24754TIP3 H239368 4.494 12.185 2.668 0.1279 0.7980 -1.6504 24755TIP3 OH239369 6.848 12.002 1.812 0.9384 0.0387 -0.1727 24755TIP3 H139370 6.769 12.052 1.835 0.4417 -0.8633 0.1359 24755TIP3 H239371 6.872 11.956 1.892 0.2173 -1.7481 -0.9072 24756TIP3 OH239372 3.381 11.290 11.816 -0.2825 0.0553 0.5686 24756TIP3 H139373 3.449 11.222 11.820 -0.9912 -0.7401 -0.3348 24756TIP3 H239374 3.427 11.371 11.836 1.1619 -0.3266 -0.9570 24757TIP3 OH239375 11.514 0.611 3.008 0.2084 0.2282 -0.7148 24757TIP3 H139376 11.493 0.695 2.967 2.0493 1.0456 -0.1383 24757TIP3 H239377 11.604 0.593 2.980 -0.2197 -1.6914 -0.9927 24758TIP3 OH239378 4.786 2.286 13.704 0.8050 0.1972 -0.1384 24758TIP3 H139379 4.786 2.241 13.619 -0.2194 1.9673 -1.1379 24758TIP3 H239380 4.693 2.289 13.729 0.8748 1.4864 0.0206 24759TIP3 OH239381 3.393 11.830 13.655 -0.6211 -0.5327 0.2075 24759TIP3 H139382 3.469 11.781 13.688 -1.0048 -1.8061 -0.7358 24759TIP3 H239383 3.423 11.868 13.572 -1.1515 -1.4702 -0.4274 24760TIP3 OH239384 0.673 8.304 3.340 0.3390 0.0167 -0.2083 24760TIP3 H139385 0.588 8.318 3.384 0.8447 -1.3237 1.3100 24760TIP3 H239386 0.735 8.352 3.394 0.8935 -1.1638 0.2435 24761TIP3 OH239387 10.904 5.755 12.744 -0.0256 -0.3724 0.6732 24761TIP3 H139388 10.934 5.824 12.803 -0.0989 -0.1990 0.5060 24761TIP3 H239389 10.809 5.755 12.753 -0.1611 0.6456 -0.5432 24762TIP3 OH239390 8.975 3.666 2.258 0.1023 0.4509 -0.3375 24762TIP3 H139391 9.018 3.743 2.296 0.6345 0.2967 -0.6127 24762TIP3 H239392 8.890 3.662 2.302 0.5129 0.5532 0.4945 24763TIP3 OH239393 4.848 4.241 3.356 -0.1568 -0.3011 -1.0452 24763TIP3 H139394 4.817 4.322 3.314 -0.7666 -0.6376 -1.2636 24763TIP3 H239395 4.774 4.212 3.409 -0.0211 -0.8384 -1.1485 24764TIP3 OH239396 11.829 11.445 2.580 -0.4782 -0.2034 0.5609 24764TIP3 H139397 11.872 11.462 2.664 0.0430 1.0148 0.0826 24764TIP3 H239398 11.797 11.531 2.552 -0.6767 -0.5995 -0.4667 24765TIP3 OH239399 3.118 9.671 9.445 0.0994 0.2183 0.7685 24765TIP3 H139400 3.152 9.754 9.411 -0.1361 0.4265 1.0282 24765TIP3 H239401 3.067 9.634 9.373 0.7179 -0.0079 0.4375 24766TIP3 OH239402 6.755 4.557 3.202 -0.3076 -0.0179 0.3712 24766TIP3 H139403 6.792 4.540 3.115 2.8907 2.4642 1.0363 24766TIP3 H239404 6.682 4.617 3.187 -1.0654 -1.1586 -0.6754 24767TIP3 OH239405 4.676 10.215 10.341 0.1911 -0.0887 -0.1624 24767TIP3 H139406 4.752 10.184 10.391 0.7073 0.0925 -0.8213 24767TIP3 H239407 4.623 10.263 10.404 0.3867 -0.6190 0.4124 24768TIP3 OH239408 0.560 8.693 1.079 -0.6279 0.5801 -0.2825 24768TIP3 H139409 0.543 8.604 1.049 -0.8288 0.2402 0.7871 24768TIP3 H239410 0.579 8.683 1.173 1.5193 1.3973 -0.5616 24769TIP3 OH239411 2.099 1.245 3.726 -0.4169 -0.4949 0.3263 24769TIP3 H139412 2.109 1.215 3.636 -1.3975 -2.3314 0.7866 24769TIP3 H239413 2.187 1.239 3.763 0.1806 1.1396 -0.7092 24770TIP3 OH239414 0.399 6.893 4.063 0.4559 -0.5017 0.2014 24770TIP3 H139415 0.374 6.906 4.155 -1.3017 0.8879 -0.4062 24770TIP3 H239416 0.388 6.799 4.048 0.3674 -0.6809 1.2835 24771TIP3 OH239417 8.288 0.556 9.921 0.2527 0.1263 0.0218 24771TIP3 H139418 8.369 0.553 9.972 1.0803 1.3622 -1.1370 24771TIP3 H239419 8.307 0.506 9.842 0.3972 1.5401 -0.8788 24772TIP3 OH239420 5.149 10.519 0.051 -0.1362 -0.3284 0.1341 24772TIP3 H139421 5.130 10.428 0.029 0.9327 -0.4738 -0.2479 24772TIP3 H239422 5.185 10.556 14.203 0.4157 0.1397 0.5892 24773TIP3 OH239423 10.163 10.700 3.389 -0.5374 0.4486 0.1292 24773TIP3 H139424 10.178 10.794 3.400 -0.0905 0.6638 -1.8667 24773TIP3 H239425 10.083 10.683 3.438 0.5266 1.4097 2.3266 24774TIP3 OH239426 9.320 10.735 3.330 -0.2168 0.0278 -0.3049 24774TIP3 H139427 9.289 10.825 3.337 -1.7535 -0.2292 -2.6437 24774TIP3 H239428 9.280 10.702 3.250 0.1052 -2.8260 0.5772 24775TIP3 OH239429 3.401 10.833 5.295 0.3853 0.1781 -0.5581 24775TIP3 H139430 3.349 10.767 5.342 -0.0412 1.1879 0.4439 24775TIP3 H239431 3.488 10.827 5.335 0.3414 0.2243 -0.4534 24776TIP3 OH239432 11.883 7.402 3.743 0.3611 0.2227 -0.0771 24776TIP3 H139433 11.860 7.452 3.665 -2.1489 -0.6369 -0.0028 24776TIP3 H239434 11.841 7.450 3.815 0.3037 -0.4560 0.3532 24777TIP3 OH239435 1.547 5.264 9.167 0.0336 0.4027 -0.3310 24777TIP3 H139436 1.505 5.183 9.196 -0.7605 0.4801 -1.2266 24777TIP3 H239437 1.595 5.295 9.244 1.0234 -1.3224 -0.1947 24778TIP3 OH239438 11.180 7.776 9.549 0.0298 -0.5958 -0.2092 24778TIP3 H139439 11.119 7.721 9.598 0.8257 -1.7245 -0.4474 24778TIP3 H239440 11.181 7.859 9.596 -0.9506 -0.8880 0.3509 24779TIP3 OH239441 9.005 1.822 0.172 -0.3611 0.5357 0.1946 24779TIP3 H139442 8.960 1.769 0.238 1.3007 -0.3353 0.6814 24779TIP3 H239443 9.010 1.765 0.095 -1.3141 1.1520 -0.3508 24780TIP3 OH239444 1.990 1.251 12.283 0.9214 -0.2156 0.0601 24780TIP3 H139445 2.017 1.306 12.210 -1.5035 0.1099 -0.6977 24780TIP3 H239446 1.992 1.162 12.248 -0.0506 -0.0780 -0.3775 24781TIP3 OH239447 9.937 2.110 10.273 0.0114 -0.4415 0.4758 24781TIP3 H139448 10.016 2.076 10.232 -0.1410 -0.8093 0.4859 24781TIP3 H239449 9.940 2.204 10.258 0.0219 -0.5583 -0.2537 24782TIP3 OH239450 3.838 11.919 9.793 0.1455 -0.1182 -0.6069 24782TIP3 H139451 3.796 12.004 9.809 -0.3423 0.2940 -3.5017 24782TIP3 H239452 3.767 11.864 9.760 0.6905 -1.3350 0.2096 24783TIP3 OH239453 1.753 1.055 13.421 0.0209 -1.0214 -0.3402 24783TIP3 H139454 1.829 1.076 13.475 -1.6948 0.4836 1.6563 24783TIP3 H239455 1.779 1.079 13.332 1.5382 0.3551 0.4343 24784TIP3 OH239456 11.380 9.278 4.557 -0.0089 0.0899 1.0138 24784TIP3 H139457 11.423 9.273 4.642 -0.9946 -0.9624 1.4943 24784TIP3 H239458 11.408 9.199 4.511 0.0688 0.3591 0.5995 24785TIP3 OH239459 2.892 8.544 11.620 -0.4452 0.7904 -0.1618 24785TIP3 H139460 2.852 8.569 11.703 -4.8479 -0.1653 -1.7585 24785TIP3 H239461 2.899 8.449 11.624 -1.0905 0.7024 -1.0440 24786TIP3 OH239462 11.780 11.393 11.895 -0.0046 0.3916 -0.2414 24786TIP3 H139463 11.800 11.309 11.853 0.9127 0.2988 0.3539 24786TIP3 H239464 11.831 11.457 11.845 -1.2949 0.7288 -1.1819 24787TIP3 OH239465 6.215 6.786 3.449 -0.1780 -0.4820 0.1924 24787TIP3 H139466 6.223 6.785 3.354 0.0578 -1.0182 0.2140 24787TIP3 H239467 6.253 6.870 3.475 -0.7562 -0.0870 -0.2215 24788TIP3 OH239468 2.884 9.636 12.595 -0.4500 0.2357 -0.7814 24788TIP3 H139469 2.928 9.696 12.535 0.8543 0.0286 -0.0704 24788TIP3 H239470 2.913 9.549 12.567 1.4229 0.1966 1.0289 24789TIP3 OH239471 4.305 10.021 9.600 0.3007 -0.6818 -0.2281 24789TIP3 H139472 4.222 10.019 9.553 1.0918 1.1024 -1.8592 24789TIP3 H239473 4.353 9.944 9.569 -0.7375 -1.8051 0.8342 24790TIP3 OH239474 8.227 9.287 11.391 0.3285 0.7448 -0.1303 24790TIP3 H139475 8.169 9.358 11.419 0.3379 1.0504 -0.8742 24790TIP3 H239476 8.310 9.330 11.369 0.0632 0.6287 -1.4279 24791TIP3 OH239477 2.595 8.257 1.996 -0.4582 -0.3461 0.5946 24791TIP3 H139478 2.508 8.220 2.009 -2.4364 1.7608 -4.3002 24791TIP3 H239479 2.639 8.194 1.939 0.2195 -0.1137 0.8507 24792TIP3 OH239480 8.587 1.698 5.415 0.9189 0.2015 -0.0349 24792TIP3 H139481 8.571 1.759 5.487 -0.6410 -0.3793 0.1327 24792TIP3 H239482 8.682 1.684 5.416 0.9855 0.6178 1.5570 24793TIP3 OH239483 3.463 2.149 2.051 -0.6158 -0.4078 -0.4517 24793TIP3 H139484 3.530 2.180 2.112 1.0570 -0.8710 -1.9577 24793TIP3 H239485 3.401 2.221 2.044 1.3983 1.3566 -1.3333 24794TIP3 OH239486 4.373 5.899 1.336 -0.7817 -0.0571 -0.0919 24794TIP3 H139487 4.316 5.963 1.380 -1.3770 -0.7204 0.1128 24794TIP3 H239488 4.457 5.945 1.326 -0.6144 0.1093 1.7652 24795TIP3 OH239489 11.122 5.283 3.210 0.5139 0.3070 -0.5327 24795TIP3 H139490 11.130 5.202 3.261 2.5716 0.3866 -0.6356 24795TIP3 H239491 11.084 5.256 3.127 1.2907 -0.6113 -0.6126 24796TIP3 OH239492 7.050 1.927 9.003 -0.6364 0.1879 -0.0679 24796TIP3 H139493 7.092 1.932 8.917 -0.9259 -0.3396 -0.2486 24796TIP3 H239494 6.985 1.857 8.994 -0.1963 -0.3560 0.7809 24797TIP3 OH239495 1.584 8.186 3.545 0.2871 -0.0649 1.0010 24797TIP3 H139496 1.555 8.213 3.458 -0.0920 -0.0088 1.1447 24797TIP3 H239497 1.673 8.153 3.531 0.4004 0.3709 0.6689 24798TIP3 OH239498 0.623 9.090 4.462 0.1149 0.5386 0.2106 24798TIP3 H139499 0.677 9.169 4.462 -0.1035 0.7227 2.3289 24798TIP3 H239500 0.550 9.112 4.403 2.1765 0.2890 -2.6815 24799TIP3 OH239501 9.645 6.660 0.288 0.0979 -0.3314 -0.3043 24799TIP3 H139502 9.677 6.604 0.360 -1.5272 -0.1908 0.5629 24799TIP3 H239503 9.555 6.680 0.312 -1.0433 -1.5709 -3.1562 24800TIP3 OH239504 12.113 1.986 2.897 0.0300 -0.5769 -0.2692 24800TIP3 H139505 12.166 1.986 2.977 -0.2847 -0.7046 -0.0570 24800TIP3 H239506 12.176 1.995 2.826 0.2271 0.8191 0.0523 24801TIP3 OH239507 7.625 2.530 4.975 0.1578 -0.6082 0.4757 24801TIP3 H139508 7.649 2.513 5.066 1.3890 0.8273 0.4669 24801TIP3 H239509 7.612 2.625 4.972 -0.8621 -0.7659 -0.6309 24802TIP3 OH239510 12.240 11.063 13.997 -0.1163 -0.6252 -0.1138 24802TIP3 H139511 12.257 10.971 13.980 -0.7222 -0.5675 -1.1164 24802TIP3 H239512 12.149 11.066 14.027 -0.1390 -0.3513 -0.2013 24803TIP3 OH239513 8.247 12.134 2.390 -0.4323 0.3194 0.0681 24803TIP3 H139514 8.241 12.152 2.483 1.5993 0.2000 0.2756 24803TIP3 H239515 8.340 12.115 2.375 -0.7303 0.1880 -1.9481 24804TIP3 OH239516 11.169 2.497 3.254 -0.0541 -0.1564 -0.0490 24804TIP3 H139517 11.123 2.581 3.245 -1.5899 -0.9911 -0.3821 24804TIP3 H239518 11.105 2.440 3.296 1.0576 -1.0962 0.3906 24805TIP3 OH239519 7.697 12.154 5.419 0.0906 0.7766 0.0404 24805TIP3 H139520 7.638 12.224 5.449 -0.7034 -0.4895 1.5596 24805TIP3 H239521 7.777 12.200 5.393 -0.3868 2.2504 1.0416 24806TIP3 OH239522 8.406 4.730 10.408 -0.1139 0.2713 0.0494 24806TIP3 H139523 8.452 4.652 10.378 -0.8189 0.0692 -0.5326 24806TIP3 H239524 8.446 4.750 10.493 2.6277 1.4385 -1.3925 24807TIP3 OH239525 8.775 11.830 12.174 0.1317 0.4291 0.0256 24807TIP3 H139526 8.802 11.913 12.212 -0.0002 0.5759 -0.1989 24807TIP3 H239527 8.727 11.854 12.095 -2.9534 0.3623 1.6792 24808TIP3 OH239528 7.096 4.530 1.107 0.7029 -0.3839 0.2602 24808TIP3 H139529 7.046 4.451 1.127 0.3267 -0.0772 0.5432 24808TIP3 H239530 7.073 4.591 1.176 0.6249 0.1409 -0.2191 24809TIP3 OH239531 6.869 11.955 1.324 0.1821 0.0816 0.3444 24809TIP3 H139532 6.843 11.865 1.307 -1.7440 0.6674 -0.0595 24809TIP3 H239533 6.915 11.952 1.408 -0.4231 -1.1768 0.6451 24810TIP3 OH239534 4.232 1.057 9.779 -0.6291 -0.3792 0.3796 24810TIP3 H139535 4.171 1.046 9.705 -0.0334 -0.1432 -0.1580 24810TIP3 H239536 4.299 0.991 9.765 -0.0807 0.1940 0.2613 24811TIP3 OH239537 0.322 0.879 0.982 0.3608 -0.4041 -0.3215 24811TIP3 H139538 0.282 0.964 0.999 -2.0591 -1.6733 0.9498 24811TIP3 H239539 0.375 0.892 0.904 -1.4961 1.8324 -1.3182 24812TIP3 OH239540 0.311 2.094 9.518 -0.1188 -0.0949 -0.0107 24812TIP3 H139541 0.299 2.184 9.547 0.1855 0.7361 -2.2679 24812TIP3 H239542 0.240 2.079 9.456 0.4384 -1.0668 -0.4290 24813TIP3 OH239543 8.660 0.521 4.672 -0.3564 0.2176 -0.2905 24813TIP3 H139544 8.703 0.564 4.745 1.8678 1.8996 -2.3942 24813TIP3 H239545 8.727 0.517 4.603 -2.1552 -1.6644 -2.1257 24814TIP3 OH239546 2.904 10.333 5.012 0.2612 0.3530 -0.0366 24814TIP3 H139547 2.826 10.284 5.038 0.3102 0.2132 -0.1517 24814TIP3 H239548 2.973 10.301 5.070 0.3362 0.1483 -0.2370 24815TIP3 OH239549 6.129 11.847 4.090 -0.1571 -0.2585 0.2846 24815TIP3 H139550 6.044 11.877 4.059 0.0791 -0.6273 -0.7729 24815TIP3 H239551 6.121 11.845 4.185 -1.7262 -1.4601 0.1712 24816TIP3 OH239552 11.996 3.860 2.170 0.2562 -0.6081 -0.2576 24816TIP3 H139553 11.988 3.825 2.259 2.5778 -3.8071 -1.1320 24816TIP3 H239554 11.967 3.788 2.114 -2.4422 1.7627 -2.2291 24817TIP3 OH239555 5.513 9.634 10.125 -0.5131 -0.4063 -0.6758 24817TIP3 H139556 5.505 9.539 10.133 -1.8896 -0.2633 -0.1732 24817TIP3 H239557 5.519 9.649 10.030 -2.9063 -0.8506 -0.9618 24818TIP3 OH239558 6.819 5.421 3.723 0.0267 -0.2665 0.3956 24818TIP3 H139559 6.769 5.490 3.680 -0.0345 0.0649 0.9913 24818TIP3 H239560 6.906 5.426 3.683 -0.1090 -0.1532 0.1120 24819TIP3 OH239561 5.500 8.362 9.693 -0.0793 0.2751 0.1996 24819TIP3 H139562 5.547 8.340 9.773 -0.0850 -0.0983 0.1038 24819TIP3 H239563 5.412 8.326 9.706 0.3827 -1.2340 -0.6250 24820TIP3 OH239564 2.507 3.275 12.662 -0.3652 0.2870 0.4395 24820TIP3 H139565 2.531 3.245 12.574 -0.3491 -0.5260 0.7135 24820TIP3 H239566 2.585 3.261 12.714 -0.7358 -0.3194 0.8407 24821TIP3 OH239567 7.528 4.158 2.057 0.1099 -0.1502 0.5018 24821TIP3 H139568 7.566 4.208 1.984 -0.4412 -0.3674 0.0590 24821TIP3 H239569 7.449 4.206 2.081 -0.6450 -0.9897 -0.1902 24822TIP3 OH239570 8.982 5.578 12.435 -0.3439 0.5291 0.0103 24822TIP3 H139571 8.959 5.514 12.368 -2.4558 0.4215 0.7462 24822TIP3 H239572 9.065 5.547 12.471 -1.8555 -2.6305 1.2086 24823TIP3 OH239573 9.972 4.653 12.904 0.0936 -0.0819 0.3613 24823TIP3 H139574 10.026 4.656 12.825 0.5255 1.8252 0.6926 24823TIP3 H239575 10.004 4.577 12.952 -0.0184 -1.1467 -1.1538 24824TIP3 OH239576 11.301 6.473 8.947 -0.5425 -0.0566 -0.4234 24824TIP3 H139577 11.288 6.562 8.916 -1.6250 -0.7712 -2.1713 24824TIP3 H239578 11.390 6.451 8.919 -0.3555 0.3962 -0.1889 24825TIP3 OH239579 10.238 6.602 4.573 0.3659 -0.5750 0.7448 24825TIP3 H139580 10.231 6.676 4.633 1.2126 -0.7589 1.0799 24825TIP3 H239581 10.318 6.619 4.522 -0.9982 0.2471 -1.2669 24826TIP3 OH239582 2.008 10.142 2.304 0.6626 -0.5076 -0.7113 24826TIP3 H139583 1.924 10.102 2.324 -1.0075 2.3553 -1.4474 24826TIP3 H239584 2.034 10.184 2.386 0.1516 0.5892 -1.0940 24827TIP3 OH239585 6.457 8.793 2.221 1.0284 -0.2778 -0.5482 24827TIP3 H139586 6.368 8.808 2.189 -0.5004 -0.8712 2.9750 24827TIP3 H239587 6.483 8.711 2.180 -0.1336 -0.2259 -1.4526 24828TIP3 OH239588 4.372 11.666 13.456 -0.6591 0.4661 -0.0027 24828TIP3 H139589 4.361 11.591 13.514 0.1060 0.0914 -0.3231 24828TIP3 H239590 4.388 11.628 13.370 -0.1869 0.9954 -0.1552 24829TIP3 OH239591 2.225 0.399 13.509 -0.0776 -0.4633 -0.4665 24829TIP3 H139592 2.189 0.474 13.557 -1.2361 -0.1238 -1.8313 24829TIP3 H239593 2.212 0.325 13.568 0.9755 0.3510 0.8543 24830TIP3 OH239594 7.251 10.023 1.718 1.2158 0.4738 -0.0436 24830TIP3 H139595 7.303 9.959 1.670 -0.4878 -2.0920 1.3229 24830TIP3 H239596 7.298 10.034 1.801 -0.1195 -1.6727 1.0968 24831TIP3 OH239597 2.486 11.036 2.900 0.4104 0.0092 -0.8104 24831TIP3 H139598 2.560 11.022 2.959 0.0697 -1.8060 -0.7678 24831TIP3 H239599 2.416 11.069 2.957 0.5212 -0.3683 -0.4498 24832TIP3 OH239600 5.345 11.097 0.032 -0.8792 0.0291 -0.3242 24832TIP3 H139601 5.405 11.143 14.207 -0.2685 0.2245 0.4363 24832TIP3 H239602 5.258 11.129 0.008 -0.5714 0.6358 -0.6429 24833TIP3 OH239603 2.103 4.583 10.791 -0.5103 -0.3006 0.6252 24833TIP3 H139604 2.042 4.648 10.754 0.6761 0.0751 -0.7601 24833TIP3 H239605 2.058 4.551 10.869 -3.5745 -1.7622 -1.5184 24834TIP3 OH239606 8.000 9.398 9.735 -0.5039 0.3782 0.7655 24834TIP3 H139607 7.914 9.395 9.693 0.1003 -0.7596 -0.4248 24834TIP3 H239608 8.054 9.449 9.676 0.2966 -1.0577 0.2140 24835TIP3 OH239609 0.252 6.660 2.681 -0.5424 0.1870 -0.2582 24835TIP3 H139610 0.285 6.617 2.602 0.0195 0.5858 -0.2448 24835TIP3 H239611 0.255 6.753 2.660 0.8182 0.3862 0.6657 24836TIP3 OH239612 2.483 12.175 11.912 -0.2711 -0.8299 -0.4752 24836TIP3 H139613 2.451 12.123 11.985 0.8157 1.7782 2.0303 24836TIP3 H239614 2.403 12.204 11.867 -1.0197 -1.5889 0.3377 24837TIP3 OH239615 2.606 10.999 13.689 -0.1516 -0.2760 0.0059 24837TIP3 H139616 2.592 10.918 13.639 -1.6941 -0.8637 1.3206 24837TIP3 H239617 2.620 11.066 13.622 -2.4600 -0.9649 -1.2751 24838TIP3 OH239618 7.767 11.061 2.070 0.0294 0.1650 -1.0642 24838TIP3 H139619 7.743 11.032 2.158 1.3367 1.3804 -0.2621 24838TIP3 H239620 7.687 11.097 2.033 -0.3391 0.4203 -0.0396 24839TIP3 OH239621 0.844 1.224 11.146 -0.2310 -0.0627 0.0069 24839TIP3 H139622 0.767 1.211 11.091 0.1143 2.1746 -1.1598 24839TIP3 H239623 0.915 1.239 11.084 0.5534 0.6822 1.0454 24840TIP3 OH239624 2.918 9.269 10.211 -0.5271 0.1918 0.4899 24840TIP3 H139625 2.949 9.207 10.144 -0.7265 0.3448 0.2528 24840TIP3 H239626 2.848 9.221 10.257 -0.1443 -0.0434 0.8302 24841TIP3 OH239627 0.980 4.622 11.385 0.3102 0.7423 0.2137 24841TIP3 H139628 1.012 4.536 11.413 0.9040 0.4046 -1.3979 24841TIP3 H239629 0.928 4.604 11.307 1.3360 1.9304 -0.7962 24842TIP3 OH239630 9.992 9.571 1.924 -0.3476 0.1139 -0.0403 24842TIP3 H139631 10.045 9.515 1.981 0.9418 1.7153 0.4129 24842TIP3 H239632 9.988 9.655 1.969 1.1723 1.6260 -2.4830 24843TIP3 OH239633 2.871 8.653 0.116 0.3100 0.6255 -0.0718 24843TIP3 H139634 2.848 8.726 0.173 2.0045 0.3619 1.0652 24843TIP3 H239635 2.965 8.665 0.100 0.4152 -0.7808 -0.6112 24844TIP3 OH239636 5.874 2.211 10.648 0.0843 0.0823 0.5078 24844TIP3 H139637 5.866 2.286 10.590 2.7407 0.8254 0.9454 24844TIP3 H239638 5.900 2.249 10.732 -1.3345 -1.1507 1.5486 24845TIP3 OH239639 3.205 3.309 11.406 -0.4606 0.1950 -0.4356 24845TIP3 H139640 3.119 3.279 11.436 0.2831 -2.0176 -0.3822 24845TIP3 H239641 3.255 3.323 11.487 1.0089 -4.1706 -0.3529 24846TIP3 OH239642 6.881 0.604 0.073 0.2537 -0.1864 0.2602 24846TIP3 H139643 6.956 0.546 0.065 -1.4689 -2.2254 -4.2490 24846TIP3 H239644 6.894 0.670 0.005 -1.4287 0.1312 0.2131 24847TIP3 OH239645 10.551 11.313 3.177 -0.2455 0.0739 -0.0419 24847TIP3 H139646 10.548 11.309 3.082 0.2689 0.1780 -0.0683 24847TIP3 H239647 10.485 11.378 3.201 -0.5920 -0.1815 -0.3058 24848TIP3 OH239648 10.780 4.438 10.740 0.2316 -0.2379 0.4108 24848TIP3 H139649 10.873 4.416 10.739 0.4861 0.6433 -2.4783 24848TIP3 H239650 10.775 4.522 10.786 1.0228 0.1994 -0.2832 24849TIP3 OH239651 12.184 4.035 4.074 -1.1663 -0.3228 -0.3687 24849TIP3 H139652 12.188 4.002 4.164 1.1278 -0.6785 -0.5484 24849TIP3 H239653 12.124 3.976 4.029 -2.1145 -0.3216 0.8267 24850TIP3 OH239654 5.754 11.336 0.123 0.0511 0.0523 0.5239 24850TIP3 H139655 5.841 11.300 0.105 -0.5720 -1.1004 -0.2953 24850TIP3 H239656 5.696 11.291 0.061 -0.9396 1.6990 0.1948 24851TIP3 OH239657 9.896 3.281 1.409 -0.0417 -0.3725 0.4093 24851TIP3 H139658 9.844 3.269 1.329 1.0474 0.3453 -0.4432 24851TIP3 H239659 9.874 3.369 1.438 0.2073 -0.3088 0.4052 24852TIP3 OH239660 4.205 3.366 12.036 0.2392 0.8533 -0.1162 24852TIP3 H139661 4.181 3.394 11.948 -1.5354 0.9939 0.3627 24852TIP3 H239662 4.291 3.325 12.027 0.3558 1.4171 -1.7903 24853TIP3 OH239663 2.749 11.778 1.298 -0.5104 0.5383 0.0092 24853TIP3 H139664 2.822 11.741 1.247 -1.9368 -2.0252 -0.3291 24853TIP3 H239665 2.674 11.772 1.240 -1.6240 0.1138 1.4404 24854TIP3 OH239666 6.491 6.891 3.078 0.2664 0.2918 0.4855 24854TIP3 H139667 6.576 6.891 3.123 0.4763 -0.8049 0.1118 24854TIP3 H239668 6.501 6.957 3.009 1.4234 -0.9410 -0.6124 24855TIP3 OH239669 8.308 10.237 12.321 -0.2848 0.1129 -0.0781 24855TIP3 H139670 8.401 10.233 12.342 -0.4418 -0.6026 0.5215 24855TIP3 H239671 8.273 10.305 12.380 -0.5925 -1.3982 1.5641 24856TIP3 OH239672 1.823 1.286 3.697 0.0076 -0.2860 0.3219 24856TIP3 H139673 1.915 1.302 3.721 0.0994 -0.8686 0.3715 24856TIP3 H239674 1.793 1.221 3.759 -0.3244 -0.3938 0.0492 24857TIP3 OH239675 10.738 5.768 0.654 -0.4955 0.3314 0.0429 24857TIP3 H139676 10.820 5.798 0.615 -0.2561 1.8530 1.6218 24857TIP3 H239677 10.676 5.766 0.581 1.1425 -1.9659 -1.4379 24858TIP3 OH239678 4.349 6.619 0.473 -0.0301 -0.2719 -0.2403 24858TIP3 H139679 4.328 6.555 0.541 -2.5578 0.5391 -0.1322 24858TIP3 H239680 4.292 6.595 0.399 -0.3959 1.2712 -0.5046 24859TIP3 OH239681 0.725 10.843 12.495 -0.4294 -0.4290 -0.0312 24859TIP3 H139682 0.762 10.911 12.438 2.0302 -0.7011 1.0730 24859TIP3 H239683 0.677 10.892 12.562 -1.6592 -0.0087 -1.1887 24860TIP3 OH239684 5.239 11.890 2.496 0.0159 0.4520 -0.1654 24860TIP3 H139685 5.279 11.860 2.578 0.3543 0.5496 -0.2949 24860TIP3 H239686 5.205 11.810 2.456 0.6161 0.2819 -0.3465 24861TIP3 OH239687 0.457 3.133 10.200 0.1518 -0.1501 0.1377 24861TIP3 H139688 0.509 3.136 10.120 -2.0803 -0.0057 -1.4132 24861TIP3 H239689 0.368 3.151 10.171 -0.4549 2.1419 2.9971 24862TIP3 OH239690 3.813 1.379 0.060 0.3914 -0.1438 -0.4277 24862TIP3 H139691 3.751 1.431 0.008 0.3529 0.8233 0.5529 24862TIP3 H239692 3.764 1.301 0.085 -0.6429 0.8359 0.7525 24863TIP3 OH239693 7.502 9.117 9.608 0.0798 -0.2876 -0.1391 24863TIP3 H139694 7.506 9.071 9.525 -0.0042 -1.6489 0.5683 24863TIP3 H239695 7.466 9.203 9.587 0.1621 -0.5738 -1.5119 24864TIP3 OH239696 9.527 8.081 2.254 0.1874 -0.2913 0.0802 24864TIP3 H139697 9.555 8.025 2.182 0.9313 0.7735 -0.4898 24864TIP3 H239698 9.438 8.106 2.231 0.3778 -0.0513 -0.4306 24865TIP3 OH239699 9.592 8.078 1.726 0.6667 -0.2842 0.1654 24865TIP3 H139700 9.537 8.137 1.777 -0.4423 -0.8373 -0.3628 24865TIP3 H239701 9.675 8.124 1.718 -1.0048 2.5816 -2.7350 24866TIP3 OH239702 4.415 11.231 9.508 0.1574 -0.0141 -0.2143 24866TIP3 H139703 4.462 11.151 9.535 -0.0583 0.1245 0.6079 24866TIP3 H239704 4.458 11.257 9.427 2.3159 0.7510 1.0862 24867TIP3 OH239705 12.199 11.232 3.165 0.0953 -0.3702 0.7663 24867TIP3 H139706 12.159 11.319 3.175 2.4466 0.9053 0.0216 24867TIP3 H239707 12.228 11.209 3.253 -0.6246 -0.4652 0.9849 24868TIP3 OH239708 8.887 1.456 13.428 0.8716 0.4270 0.3471 24868TIP3 H139709 8.822 1.499 13.374 0.6547 -1.3220 -0.8794 24868TIP3 H239710 8.836 1.406 13.492 0.9269 -1.3876 -0.9633 24869TIP3 OH239711 9.997 11.914 10.824 0.9306 0.1764 0.6947 24869TIP3 H139712 10.020 11.967 10.748 -0.7883 2.1059 1.4400 24869TIP3 H239713 10.065 11.933 10.888 0.4687 1.3487 0.8635 24870TIP3 OH239714 10.761 0.214 1.376 -0.4705 -0.1379 0.7444 24870TIP3 H139715 10.777 0.167 1.295 2.9351 -2.1671 2.3929 24870TIP3 H239716 10.690 0.165 1.418 -0.4706 -0.6555 0.1588 24871TIP3 OH239717 0.025 0.973 0.571 0.1908 -0.5590 -0.0112 24871TIP3 H139718 0.054 1.009 0.487 -0.5671 -1.3258 -0.6142 24871TIP3 H239719 0.095 0.913 0.596 -0.3231 -1.5726 -0.9229 24872TIP3 OH239720 0.260 4.768 4.560 0.9078 -0.5220 -0.2619 24872TIP3 H139721 0.355 4.775 4.568 0.8205 -0.4246 0.7556 24872TIP3 H239722 0.229 4.750 4.649 -0.4650 4.5068 0.5878 24873TIP3 OH239723 5.467 7.966 5.138 1.2574 -0.6197 -0.0404 24873TIP3 H139724 5.473 8.054 5.177 0.2276 0.2587 -1.7435 24873TIP3 H239725 5.400 7.922 5.189 0.7305 0.1028 -0.0914 24874TIP3 OH239726 9.734 9.430 2.066 -0.6593 0.0816 0.6352 24874TIP3 H139727 9.786 9.442 1.986 -2.0498 0.7996 -0.1982 24874TIP3 H239728 9.709 9.338 2.064 -1.2262 0.2421 -0.1190 24875TIP3 OH239729 10.194 1.023 5.633 -0.9575 -0.5145 -0.4250 24875TIP3 H139730 10.139 1.035 5.556 -1.2281 1.5487 0.0259 24875TIP3 H239731 10.280 1.053 5.606 -1.2055 0.8656 0.2202 24876TIP3 OH239732 9.787 11.474 11.317 0.3074 -0.0885 -0.1193 24876TIP3 H139733 9.787 11.386 11.280 0.5611 -0.1835 0.0978 24876TIP3 H239734 9.753 11.530 11.247 -1.8582 -0.6297 0.4052 24877TIP3 OH239735 8.828 4.297 12.521 -0.2044 0.1317 -1.0883 24877TIP3 H139736 8.870 4.218 12.486 1.1878 -0.3564 1.4306 24877TIP3 H239737 8.751 4.264 12.568 -0.0771 0.3391 -0.7292 24878TIP3 OH239738 3.082 0.267 10.237 -0.3885 0.0397 -0.1174 24878TIP3 H139739 3.051 0.211 10.309 0.7891 -0.3400 0.1227 24878TIP3 H239740 3.155 0.315 10.275 -0.7197 0.9749 -0.6409 24879TIP3 OH239741 3.245 1.522 13.456 0.1417 -0.1177 0.0580 24879TIP3 H139742 3.236 1.439 13.504 3.1509 -0.5411 0.0481 24879TIP3 H239743 3.192 1.584 13.507 -0.4678 -1.5556 1.2754 24880TIP3 OH239744 6.280 11.839 0.431 0.4561 0.2901 0.6117 24880TIP3 H139745 6.333 11.895 0.489 1.0767 1.3721 -0.9172 24880TIP3 H239746 6.251 11.898 0.361 -0.0364 -1.0167 -0.3313 24881TIP3 OH239747 11.681 5.178 9.711 0.6701 0.1589 0.1290 24881TIP3 H139748 11.659 5.189 9.619 -2.0126 1.1608 0.7837 24881TIP3 H239749 11.777 5.179 9.714 0.8263 -0.2891 -2.6460 24882TIP3 OH239750 1.266 3.102 3.081 -0.5513 -0.2310 -0.1130 24882TIP3 H139751 1.185 3.152 3.075 0.5290 1.6966 0.5143 24882TIP3 H239752 1.322 3.153 3.140 0.9257 -1.7833 -0.0863 24883TIP3 OH239753 11.364 4.798 8.809 -0.1138 -0.1863 -0.8881 24883TIP3 H139754 11.382 4.854 8.734 0.0043 -1.6381 -1.9957 24883TIP3 H239755 11.450 4.782 8.848 -0.2818 1.4246 0.2539 24884TIP3 OH239756 5.645 8.998 13.608 -0.4592 -0.3243 0.2457 24884TIP3 H139757 5.640 9.081 13.561 1.5703 -0.7602 -0.8603 24884TIP3 H239758 5.563 8.953 13.586 -1.1301 0.9574 0.0445 24885TIP3 OH239759 11.538 4.305 14.178 0.1939 0.4505 -0.3206 24885TIP3 H139760 11.462 4.364 14.178 -1.7997 -1.9441 0.1054 24885TIP3 H239761 11.521 4.245 14.106 1.8753 0.0386 -0.4001 24886TIP3 OH239762 1.013 10.911 0.804 -0.3058 0.2874 0.1991 24886TIP3 H139763 1.010 10.831 0.751 1.3755 0.7904 -0.7480 24886TIP3 H239764 1.061 10.973 0.750 0.3646 1.2429 1.8235 24887TIP3 OH239765 10.057 11.600 13.591 0.5440 -0.0059 -0.1140 24887TIP3 H139766 10.049 11.538 13.663 0.3362 0.4467 0.2596 24887TIP3 H239767 10.075 11.546 13.514 0.7272 -0.4969 0.2703 24888TIP3 OH239768 0.132 9.067 0.465 0.1707 0.2748 -0.2803 24888TIP3 H139769 0.046 9.053 0.425 0.7381 -1.3216 -1.0483 24888TIP3 H239770 0.152 8.984 0.508 0.6521 1.1548 1.2998 24889TIP3 OH239771 2.411 9.311 10.820 0.1640 0.3163 0.1620 24889TIP3 H139772 2.413 9.247 10.890 -0.5575 0.9387 0.7733 24889TIP3 H239773 2.502 9.316 10.789 0.3373 -0.5431 0.5044 24890TIP3 OH239774 4.006 3.871 1.342 0.1632 0.4888 0.2119 24890TIP3 H139775 3.943 3.886 1.412 -1.0341 1.0914 -0.9589 24890TIP3 H239776 4.016 3.957 1.301 0.0577 -0.0721 -1.0085 24891TIP3 OH239777 8.702 0.037 0.421 -0.2541 -0.0357 -0.1712 24891TIP3 H139778 8.611 0.057 0.440 -0.5431 -0.6784 -0.8364 24891TIP3 H239779 8.717 0.072 0.333 0.5481 1.2830 0.4556 24892TIP3 OH239780 5.920 4.043 4.331 0.1814 -1.0393 0.0960 24892TIP3 H139781 5.844 4.048 4.273 -1.3956 -1.0641 2.0768 24892TIP3 H239782 5.897 3.978 4.396 1.2168 0.1211 1.6920 24893TIP3 OH239783 0.224 2.031 12.001 -0.3620 0.5916 -0.2728 24893TIP3 H139784 0.160 1.983 11.948 -2.9613 -0.4033 3.3973 24893TIP3 H239785 0.205 2.123 11.983 -1.2185 0.2857 -1.0312 24894TIP3 OH239786 1.985 5.801 10.954 0.0400 0.1599 -0.1258 24894TIP3 H139787 1.907 5.822 10.904 -0.4736 -0.0925 0.5505 24894TIP3 H239788 1.956 5.800 11.045 0.8675 0.2261 0.1520 24895TIP3 OH239789 9.532 5.172 10.240 -0.0941 0.0549 0.0116 24895TIP3 H139790 9.563 5.081 10.239 0.0478 -0.0140 2.6967 24895TIP3 H239791 9.598 5.219 10.290 -1.8723 0.8785 1.7366 24896TIP3 OH239792 6.448 10.383 4.357 0.0063 0.0299 0.1687 24896TIP3 H139793 6.458 10.425 4.272 -1.7453 -0.4572 -0.3194 24896TIP3 H239794 6.469 10.452 4.421 1.3471 0.3905 -0.6229 24897TIP3 OH239795 0.914 2.072 4.113 -0.0620 -0.2729 0.3209 24897TIP3 H139796 0.944 2.144 4.057 1.3348 -1.0068 0.0793 24897TIP3 H239797 0.904 2.113 4.199 -2.0415 0.8196 -0.3670 24898TIP3 OH239798 4.920 5.267 12.431 0.0920 -0.0472 -0.6669 24898TIP3 H139799 4.922 5.362 12.447 2.1888 -0.4012 1.6968 24898TIP3 H239800 4.884 5.229 12.511 -0.9914 -1.2662 -1.6946 24899TIP3 OH239801 0.405 6.440 2.972 -0.4347 0.2175 -0.2016 24899TIP3 H139802 0.416 6.443 2.877 -2.3577 -1.0474 -0.5226 24899TIP3 H239803 0.324 6.487 2.988 -1.3179 -1.4675 0.5290 24900TIP3 OH239804 3.595 7.930 3.113 -0.4468 -0.1383 0.5846 24900TIP3 H139805 3.623 7.957 3.200 -1.4609 -0.1954 0.9478 24900TIP3 H239806 3.544 7.850 3.128 -0.7716 -0.0580 -0.0432 24901TIP3 OH239807 6.537 4.956 12.165 -0.4365 -0.1028 -0.2772 24901TIP3 H139808 6.499 4.890 12.222 -0.0420 0.4930 0.6941 24901TIP3 H239809 6.482 4.954 12.086 -1.0390 -0.8680 0.1524 24902TIP3 OH239810 10.521 6.002 5.088 -0.5804 -0.5568 -0.6921 24902TIP3 H139811 10.430 5.969 5.092 -0.2871 -1.2891 0.2724 24902TIP3 H239812 10.569 5.946 5.149 0.1940 0.9307 0.0953 24903TIP3 OH239813 7.799 1.359 5.077 0.1531 -0.2620 0.8337 24903TIP3 H139814 7.894 1.368 5.076 0.1157 0.2372 1.4291 24903TIP3 H239815 7.766 1.443 5.046 -0.1252 0.2439 2.4289 24904TIP3 OH239816 0.563 11.006 11.560 -0.4932 -0.4066 0.1529 24904TIP3 H139817 0.495 10.944 11.532 -2.5219 0.9772 1.7346 24904TIP3 H239818 0.564 10.999 11.655 -0.1245 1.3240 0.3092 24905TIP3 OH239819 0.907 10.639 3.222 0.3531 -0.1642 0.0731 24905TIP3 H139820 0.942 10.728 3.221 0.6373 -0.2635 -2.0813 24905TIP3 H239821 0.814 10.649 3.202 0.6332 -0.4022 -1.4762 24906TIP3 OH239822 2.403 0.375 3.895 0.0406 0.9424 -0.6083 24906TIP3 H139823 2.340 0.445 3.876 -1.9739 -0.2596 1.2477 24906TIP3 H239824 2.410 0.374 3.990 0.0462 -1.3126 -0.5741 24907TIP3 OH239825 4.981 2.721 9.612 -0.2839 -0.2220 0.2694 24907TIP3 H139826 4.910 2.666 9.580 1.1916 -1.5716 -0.8419 24907TIP3 H239827 5.019 2.759 9.533 -0.4047 1.3262 0.9321 24908TIP3 OH239828 10.086 4.514 2.677 -0.2057 -0.3324 -0.5776 24908TIP3 H139829 10.034 4.528 2.598 -1.3384 -1.2431 -0.0272 24908TIP3 H239830 10.021 4.499 2.746 0.7540 -2.6438 -0.0717 24909TIP3 OH239831 8.011 0.765 10.579 0.4443 -0.0224 0.5329 24909TIP3 H139832 8.093 0.737 10.619 1.0601 1.4735 0.3775 24909TIP3 H239833 8.030 0.851 10.542 -0.5075 -0.6736 -1.6688 24910TIP3 OH239834 2.539 10.036 3.493 -0.0112 0.1753 -0.6174 24910TIP3 H139835 2.486 9.956 3.494 -1.4548 1.0907 0.0351 24910TIP3 H239836 2.584 10.037 3.577 0.6214 -0.3172 -0.9403 24911TIP3 OH239837 4.369 3.062 1.903 0.2839 -0.2103 -0.1293 24911TIP3 H139838 4.424 3.092 1.830 1.7317 -2.5350 -0.1009 24911TIP3 H239839 4.431 3.046 1.974 -0.9037 0.3387 1.0816 24912TIP3 OH239840 3.773 0.974 11.633 0.1285 -0.2596 0.3201 24912TIP3 H139841 3.682 0.973 11.603 0.0444 0.8798 0.4876 24912TIP3 H239842 3.772 1.028 11.712 1.1042 0.7242 -0.2935 24913TIP3 OH239843 7.065 5.565 3.692 -0.4972 -0.6168 -0.1599 24913TIP3 H139844 7.148 5.597 3.656 0.0175 -1.5339 0.1770 24913TIP3 H239845 7.071 5.584 3.786 -0.7602 -0.4952 -0.1679 24914TIP3 OH239846 11.213 11.636 9.381 0.1556 -0.0347 -0.3075 24914TIP3 H139847 11.137 11.582 9.399 -0.4280 1.4670 2.2273 24914TIP3 H239848 11.280 11.575 9.350 -1.2266 -1.7870 0.0227 24915TIP3 OH239849 0.262 1.213 9.471 -0.0460 -0.0846 -0.6378 24915TIP3 H139850 0.216 1.138 9.510 1.0972 0.6282 2.3225 24915TIP3 H239851 0.206 1.239 9.398 -2.6108 -1.3387 0.7213 24916TIP3 OH239852 11.261 5.326 1.620 -0.7306 0.2015 0.0958 24916TIP3 H139853 11.279 5.282 1.536 0.8651 -1.3840 1.1886 24916TIP3 H239854 11.185 5.279 1.655 -0.7645 0.1877 0.0036 24917TIP3 OH239855 7.184 4.149 2.806 0.7568 0.3139 0.1751 24917TIP3 H139856 7.169 4.134 2.899 0.6041 -1.7924 -0.1449 24917TIP3 H239857 7.225 4.235 2.802 0.9474 0.3619 2.2083 24918TIP3 OH239858 6.995 4.085 3.508 -0.1170 0.0356 0.1138 24918TIP3 H139859 7.025 4.121 3.591 1.9149 -0.4412 -0.3470 24918TIP3 H239860 7.074 4.081 3.454 -1.0943 -1.0728 -1.3171 24919TIP3 OH239861 5.965 6.819 1.351 -0.0265 0.2219 -0.0200 24919TIP3 H139862 5.913 6.897 1.333 1.0809 1.2158 0.9315 24919TIP3 H239863 5.947 6.797 1.442 -0.7567 -1.0006 -0.4273 24920TIP3 OH239864 9.585 11.792 13.595 0.7713 0.1043 0.5198 24920TIP3 H139865 9.573 11.868 13.652 2.1784 -1.1884 2.6712 24920TIP3 H239866 9.630 11.728 13.650 1.3272 -1.6014 -1.7909 24921TIP3 OH239867 2.257 9.834 11.193 0.5459 -0.1651 0.0852 24921TIP3 H139868 2.316 9.896 11.235 -0.1172 1.3374 -1.1056 24921TIP3 H239869 2.178 9.836 11.247 0.1340 0.8655 -0.5263 24922TIP3 OH239870 0.246 5.704 1.750 -0.3317 -0.0703 -0.1478 24922TIP3 H139871 0.194 5.769 1.703 0.8078 0.2729 -0.9873 24922TIP3 H239872 0.197 5.622 1.740 -1.0469 0.3667 -0.3219 24923TIP3 OH239873 11.503 3.439 13.365 0.1404 0.3573 0.5866 24923TIP3 H139874 11.410 3.436 13.341 0.0432 0.6964 0.9020 24923TIP3 H239875 11.507 3.506 13.434 0.9319 1.9306 -0.9026 24924TIP3 OH239876 11.566 10.490 11.609 0.2247 0.2666 -0.6314 24924TIP3 H139877 11.532 10.474 11.697 0.3489 0.6673 -0.5100 24924TIP3 H239878 11.489 10.507 11.556 0.1852 0.5095 -0.4977 24925TIP3 OH239879 4.505 10.318 10.817 0.9079 -0.3716 0.1407 24925TIP3 H139880 4.483 10.411 10.811 1.3930 -0.1972 0.9278 24925TIP3 H239881 4.420 10.273 10.817 0.5242 0.2250 2.1260 24926TIP3 OH239882 1.425 4.070 12.573 -0.3220 0.3750 0.1739 24926TIP3 H139883 1.345 4.112 12.606 -0.2643 1.1140 -0.5995 24926TIP3 H239884 1.409 3.976 12.584 0.0079 0.5691 3.0024 24927TIP3 OH239885 3.422 3.231 4.904 -0.7626 -0.1139 0.4112 24927TIP3 H139886 3.355 3.169 4.933 0.1657 -0.6707 1.4834 24927TIP3 H239887 3.378 3.315 4.900 -0.7796 0.3662 4.9859 24928TIP3 OH239888 2.977 0.415 2.764 -0.5344 -0.6993 -0.3228 24928TIP3 H139889 2.920 0.373 2.699 0.1984 -1.5579 -0.4239 24928TIP3 H239890 3.065 0.407 2.727 -0.3986 1.1975 -0.4754 24929TIP3 OH239891 2.574 2.697 13.963 0.5476 -0.4354 -0.0105 24929TIP3 H139892 2.601 2.788 13.952 1.3427 -0.7016 -0.2986 24929TIP3 H239893 2.488 2.693 13.921 -0.5685 0.7036 1.9717 24930TIP3 OH239894 11.820 6.605 9.705 -0.8643 -1.2082 0.0868 24930TIP3 H139895 11.838 6.594 9.798 0.0126 -0.9095 -0.0409 24930TIP3 H239896 11.843 6.521 9.666 0.5118 -0.7651 -0.1044 24931TIP3 OH239897 5.290 9.717 1.981 0.2996 0.9329 0.0024 24931TIP3 H139898 5.353 9.744 1.914 0.6157 -0.3523 -0.2439 24931TIP3 H239899 5.302 9.780 2.052 0.3252 2.0124 -0.9201 24932TIP3 OH239900 6.870 10.437 1.759 -0.3091 -0.8498 0.0154 24932TIP3 H139901 6.815 10.363 1.734 -1.0227 -0.0015 -1.0404 24932TIP3 H239902 6.822 10.514 1.727 0.5262 0.0536 0.8622 24933TIP3 OH239903 4.174 0.666 13.406 -0.0814 0.1286 -0.5626 24933TIP3 H139904 4.137 0.593 13.356 1.3531 -1.0765 0.0557 24933TIP3 H239905 4.136 0.657 13.493 0.0738 0.1378 -0.4931 24934TIP3 OH239906 2.250 1.739 3.712 0.5032 -0.0938 0.6679 24934TIP3 H139907 2.268 1.676 3.643 1.3085 -0.8831 1.5696 24934TIP3 H239908 2.158 1.725 3.735 0.6207 -0.8034 0.7213 24935TIP3 OH239909 3.152 11.045 11.998 -0.0777 0.1737 0.6173 24935TIP3 H139910 3.167 11.048 11.903 0.3807 -0.7093 0.6501 24935TIP3 H239911 3.064 11.081 12.009 -0.7736 -1.1150 -0.3294 24936TIP3 OH239912 0.873 8.678 0.352 -0.5549 -0.0721 -0.2138 24936TIP3 H139913 0.946 8.616 0.353 0.1360 0.6953 1.9013 24936TIP3 H239914 0.890 8.732 0.274 1.1018 0.0140 0.1581 24937TIP3 OH239915 4.890 11.128 10.030 0.7784 0.5088 -0.4455 24937TIP3 H139916 4.856 11.217 10.026 1.4147 0.7285 -1.0377 24937TIP3 H239917 4.974 11.132 9.985 1.1352 -0.2421 0.1361 24938TIP3 OH239918 11.484 10.167 13.757 0.7077 -0.4392 -0.5338 24938TIP3 H139919 11.399 10.135 13.788 0.8320 -1.0262 -0.7973 24938TIP3 H239920 11.548 10.126 13.816 0.6659 2.7163 2.0087 24939TIP3 OH239921 3.543 11.088 3.821 0.1418 0.0417 -0.1276 24939TIP3 H139922 3.617 11.087 3.881 0.5837 1.3369 -0.6171 24939TIP3 H239923 3.583 11.090 3.734 -0.4812 -1.9008 -0.5161 24940TIP3 OH239924 7.923 9.901 9.441 0.2599 0.3244 -0.2595 24940TIP3 H139925 7.956 9.834 9.381 -1.9242 0.3821 -1.6245 24940TIP3 H239926 7.865 9.955 9.388 2.1972 3.6085 0.6795 24941TIP3 OH239927 4.749 7.435 2.213 -0.4930 -0.0168 -0.0367 24941TIP3 H139928 4.704 7.444 2.296 -1.5201 0.5629 -0.6371 24941TIP3 H239929 4.698 7.488 2.152 -0.3783 -1.2693 -1.2716 24942TIP3 OH239930 8.741 10.315 12.148 -0.0006 -0.5843 0.4002 24942TIP3 H139931 8.786 10.393 12.118 0.4624 -0.8057 0.5133 24942TIP3 H239932 8.765 10.307 12.241 2.9953 -2.8899 -0.4276 24943TIP3 OH239933 6.676 0.824 4.379 -0.2120 -0.0969 0.0598 24943TIP3 H139934 6.695 0.770 4.455 0.2577 1.8241 1.3912 24943TIP3 H239935 6.581 0.837 4.382 -0.4045 -1.2336 -0.5798 24944TIP3 OH239936 1.872 5.035 13.220 0.7281 0.3783 0.4543 24944TIP3 H139937 1.875 5.129 13.236 -0.3350 0.3875 0.6913 24944TIP3 H239938 1.796 5.005 13.270 -0.2990 -0.2398 -1.4010 24945TIP3 OH239939 0.512 12.196 0.508 -0.3759 0.7603 0.3425 24945TIP3 H139940 0.508 12.126 0.574 -0.2570 1.7560 1.4449 24945TIP3 H239941 0.498 0.015 0.558 1.1878 1.6786 -0.6129 24946TIP3 OH239942 4.555 6.444 2.268 -0.3449 -0.2395 0.0894 24946TIP3 H139943 4.468 6.482 2.277 -0.4273 -0.8066 2.5994 24946TIP3 H239944 4.542 6.365 2.215 -0.8828 0.9757 -1.6519 24947TIP3 OH239945 8.623 7.100 13.990 0.3010 0.1738 0.1063 24947TIP3 H139946 8.651 7.109 14.081 3.8334 0.8117 -0.8622 24947TIP3 H239947 8.549 7.160 13.981 1.3173 1.8440 2.0797 24948TIP3 OH239948 5.839 7.187 2.768 0.3510 -0.0636 -0.2544 24948TIP3 H139949 5.767 7.179 2.831 0.9134 -0.0892 0.3941 24948TIP3 H239950 5.821 7.269 2.721 1.1553 1.2192 1.5536 24949TIP3 OH239951 5.685 9.368 2.268 0.4179 -0.3082 -0.0151 24949TIP3 H139952 5.624 9.429 2.228 -1.6946 -2.1444 0.2533 24949TIP3 H239953 5.739 9.422 2.326 -0.1235 1.5419 -1.1768 24950TIP3 OH239954 0.104 3.899 0.031 0.3156 -0.5298 0.2463 24950TIP3 H139955 0.073 3.928 14.178 -0.7611 0.6150 0.9748 24950TIP3 H239956 0.186 3.947 0.044 0.9778 -1.4228 -0.5148 24951TIP3 OH239957 8.268 7.013 11.983 0.3971 0.2499 0.0543 24951TIP3 H139958 8.332 6.998 11.914 2.2022 1.0340 1.4686 24951TIP3 H239959 8.320 7.030 12.061 -1.5516 0.8088 1.3160 24952TIP3 OH239960 7.257 6.496 12.459 0.6152 -0.5030 -0.5782 24952TIP3 H139961 7.189 6.489 12.391 -0.3563 0.0168 0.3172 24952TIP3 H239962 7.316 6.564 12.427 -1.0864 1.3990 0.1003 24953TIP3 OH239963 4.775 10.737 12.202 0.1066 -0.4814 0.0790 24953TIP3 H139964 4.698 10.679 12.209 0.2738 -0.8485 -0.9550 24953TIP3 H239965 4.811 10.740 12.291 0.2423 -2.1890 0.1144 24954TIP3 OH239966 0.665 6.587 0.145 0.2550 0.2383 -0.0732 24954TIP3 H139967 0.673 6.682 0.155 -1.0431 0.2974 0.6881 24954TIP3 H239968 0.573 6.574 0.122 0.9703 -0.6766 -2.7055 24955TIP3 OH239969 5.745 7.714 9.975 -0.2617 0.3321 0.3582 24955TIP3 H139970 5.771 7.787 9.918 -0.4174 -0.1894 -0.3885 24955TIP3 H239971 5.753 7.749 10.064 1.4711 0.6660 0.0947 24956TIP3 OH239972 2.397 10.623 12.854 0.4515 -0.5228 0.0603 24956TIP3 H139973 2.355 10.684 12.793 0.2182 -0.8869 -0.1520 24956TIP3 H239974 2.324 10.579 12.898 0.5686 1.2908 2.2523 24957TIP3 OH239975 12.227 3.321 2.482 0.1439 -0.6123 -0.0738 24957TIP3 H139976 12.133 3.336 2.477 0.3743 0.6471 -1.1118 24957TIP3 H239977 12.239 3.234 2.444 -0.5325 -0.4960 -0.5746 24958TIP3 OH239978 6.951 11.391 3.988 0.1342 0.0495 -0.2778 24958TIP3 H139979 7.015 11.459 3.967 0.2918 0.7583 2.2653 24958TIP3 H239980 6.869 11.423 3.950 0.3661 1.3278 0.2550 24959TIP3 OH239981 7.982 0.835 11.460 0.6250 -0.0340 0.1440 24959TIP3 H139982 7.996 0.853 11.367 -0.1292 0.1501 0.0639 24959TIP3 H239983 7.908 0.890 11.485 -0.0843 -1.1227 0.5086 24960TIP3 OH239984 6.263 7.117 11.817 -0.0362 0.9484 0.1515 24960TIP3 H139985 6.343 7.155 11.782 -0.1619 0.2424 -0.9597 24960TIP3 H239986 6.290 7.074 11.898 0.4302 1.8977 0.5078 24961TIP3 OH239987 4.025 6.542 13.904 0.4754 0.0070 0.4485 24961TIP3 H139988 3.998 6.568 13.816 0.0744 -0.5419 0.4016 24961TIP3 H239989 4.120 6.530 13.898 0.4233 -0.2145 0.0382 24962TIP3 OH239990 7.570 7.306 13.074 -0.2519 -0.6078 0.2612 24962TIP3 H139991 7.484 7.346 13.064 -0.1878 -0.2997 0.8860 24962TIP3 H239992 7.604 7.299 12.985 -1.1784 -1.3173 -0.0508 24963TIP3 OH239993 3.779 2.331 12.122 0.5584 -0.0123 0.1040 24963TIP3 H139994 3.831 2.336 12.042 0.5809 0.8610 0.1613 24963TIP3 H239995 3.690 2.312 12.092 1.1417 -3.3440 0.1049 24964TIP3 OH239996 7.970 7.853 13.229 0.1546 0.0776 -0.7247 24964TIP3 H139997 8.034 7.878 13.296 -1.8863 0.9298 1.0204 24964TIP3 H239998 7.922 7.780 13.267 -1.7859 1.2913 -0.6732 24965TIP3 OH239999 9.842 6.148 10.104 0.2988 -0.5205 0.2540 24965TIP3 H140000 9.806 6.234 10.087 -0.1526 -0.9018 -0.7570 24965TIP3 H240001 9.936 6.158 10.089 0.4388 0.1149 1.4713 24966TIP3 OH240002 3.670 0.035 0.946 -0.3414 -0.0102 -0.5466 24966TIP3 H140003 3.709 12.211 0.929 1.8441 0.9865 -0.9767 24966TIP3 H240004 3.630 0.061 0.862 -1.1121 -0.6439 -0.3795 24967TIP3 OH240005 4.006 3.384 14.149 -0.4010 0.5131 -0.3343 24967TIP3 H140006 4.015 3.328 14.227 -0.3926 -0.1895 -0.8334 24967TIP3 H240007 3.983 3.470 14.184 -0.2858 0.2305 0.4547 24968TIP3 OH240008 8.487 7.576 9.575 -0.2984 -0.6262 0.4926 24968TIP3 H140009 8.578 7.600 9.592 -0.8539 3.2118 -1.0136 24968TIP3 H240010 8.493 7.495 9.524 2.1216 -1.2970 1.6597 24969TIP3 OH240011 6.532 4.559 10.299 0.1868 0.8846 0.5417 24969TIP3 H140012 6.517 4.652 10.285 -3.3785 0.6436 1.7272 24969TIP3 H240013 6.542 4.550 10.394 -1.1230 -0.0382 0.6265 24970TIP3 OH240014 1.012 4.799 2.361 0.3247 -0.3475 0.2592 24970TIP3 H140015 0.963 4.802 2.443 0.9377 -0.7962 0.6508 24970TIP3 H240016 1.089 4.746 2.381 -0.3507 -1.9265 -1.0493 24971TIP3 OH240017 6.322 7.749 9.392 -0.8454 0.4502 0.1221 24971TIP3 H140018 6.247 7.698 9.363 -0.6249 0.2123 -0.0312 24971TIP3 H240019 6.354 7.792 9.312 0.7540 -1.4779 -0.3355 24972TIP3 OH240020 1.999 7.415 3.052 0.0760 0.2192 0.0418 24972TIP3 H140021 2.088 7.421 3.018 -0.1887 -0.7153 -0.8711 24972TIP3 H240022 2.005 7.348 3.121 0.0057 -0.1873 -0.3375 24973TIP3 OH240023 4.697 7.689 4.052 -0.3708 0.2354 -0.1172 24973TIP3 H140024 4.630 7.646 4.105 1.2290 -0.3667 1.5671 24973TIP3 H240025 4.696 7.643 3.969 -1.3007 -0.4858 0.2793 24974TIP3 OH240026 5.775 5.715 2.717 -0.2578 0.1633 -0.9006 24974TIP3 H140027 5.860 5.673 2.699 0.1778 1.1381 -1.2269 24974TIP3 H240028 5.716 5.678 2.652 -0.4318 -1.5001 0.1539 24975TIP3 OH240029 10.466 5.607 2.574 0.5183 0.0629 -0.0801 24975TIP3 H140030 10.482 5.544 2.503 1.2771 0.0430 0.1037 24975TIP3 H240031 10.545 5.659 2.578 0.4875 0.0501 0.7714 24976TIP3 OH240032 4.439 0.888 9.599 0.5755 0.1890 -0.4392 24976TIP3 H140033 4.461 0.822 9.534 0.6746 -0.3021 0.0951 24976TIP3 H240034 4.523 0.921 9.630 0.6087 -1.3380 1.2388 24977TIP3 OH240035 1.992 3.949 0.518 0.4655 0.4965 0.9542 24977TIP3 H140036 2.062 3.897 0.556 0.2333 0.2269 1.0169 24977TIP3 H240037 1.955 3.893 0.450 0.7633 0.9076 0.4486 24978TIP3 OH240038 11.640 5.324 3.540 0.3730 0.1902 -0.0015 24978TIP3 H140039 11.691 5.337 3.460 -2.6546 0.9389 -1.9695 24978TIP3 H240040 11.640 5.410 3.582 0.3134 0.3199 -0.2642 24979TIP3 OH240041 1.605 2.874 4.633 0.2867 0.1268 -0.4296 24979TIP3 H140042 1.618 2.953 4.581 0.9204 -0.0052 -0.4804 24979TIP3 H240043 1.521 2.888 4.676 1.1965 1.6375 0.9736 24980TIP3 OH240044 12.169 10.243 1.608 -0.1988 0.5007 -0.3703 24980TIP3 H140045 12.117 10.322 1.598 0.8212 1.1893 -0.3773 24980TIP3 H240046 12.114 10.183 1.658 -0.6526 1.5228 0.3630 24981TIP3 OH240047 3.786 3.641 11.731 0.6232 -0.0980 0.3225 24981TIP3 H140048 3.715 3.592 11.773 -0.2297 2.2372 1.7913 24981TIP3 H240049 3.837 3.574 11.686 -2.2900 -1.9479 -0.5534 24982TIP3 OH240050 2.934 2.499 11.714 0.1751 -0.6631 0.2361 24982TIP3 H140051 2.945 2.475 11.806 0.3398 0.2278 0.4504 24982TIP3 H240052 2.896 2.420 11.673 -0.2633 -0.9252 1.1350 24983TIP3 OH240053 11.698 2.255 5.393 -0.1734 -0.0212 -0.6944 24983TIP3 H140054 11.780 2.261 5.442 -1.4526 -1.1101 1.7867 24983TIP3 H240055 11.720 2.286 5.305 3.3883 -2.1743 -0.7796 24984TIP3 OH240056 2.705 11.945 0.699 0.1889 -0.4138 -0.0153 24984TIP3 H140057 2.633 11.919 0.756 -1.1176 0.9246 -0.9757 24984TIP3 H240058 2.727 11.866 0.650 -0.3738 -0.9256 0.5419 24985TIP3 OH240059 12.201 2.450 4.568 -0.8297 -0.3149 0.7047 24985TIP3 H140060 12.123 2.504 4.553 -0.6434 0.0157 0.9125 24985TIP3 H240061 0.008 2.493 4.515 -1.2113 -1.6362 -0.9544 24986TIP3 OH240062 1.235 0.300 12.335 0.3318 -0.0540 -0.3291 24986TIP3 H140063 1.218 0.308 12.241 0.3139 -0.4089 -0.3589 24986TIP3 H240064 1.326 0.272 12.340 -0.2741 -2.2711 -0.3472 24987TIP3 OH240065 4.171 7.751 2.827 -0.8167 -0.2917 0.3591 24987TIP3 H140066 4.233 7.678 2.824 -1.1402 -0.7052 2.2835 24987TIP3 H240067 4.225 7.829 2.840 -0.6087 -0.5286 0.9802 24988TIP3 OH240068 5.649 6.029 10.019 -0.0504 0.2080 -0.0505 24988TIP3 H140069 5.664 6.065 9.931 0.4293 1.2507 0.4307 24988TIP3 H240070 5.557 6.004 10.019 0.8760 -4.0629 -2.3087 24989TIP3 OH240071 11.234 6.212 13.191 0.0307 -0.0905 0.0547 24989TIP3 H140072 11.257 6.303 13.175 1.1869 -0.3480 0.1716 24989TIP3 H240073 11.282 6.162 13.125 -1.0325 -0.5830 -0.3699 24990TIP3 OH240074 0.829 11.910 9.319 -0.2696 0.1032 0.1379 24990TIP3 H140075 0.743 11.870 9.312 -0.2595 0.2569 -0.9098 24990TIP3 H240076 0.840 11.959 9.238 1.2679 -0.8169 -0.2464 24991TIP3 OH240077 5.470 7.501 13.931 -0.6579 -0.1537 -0.4633 24991TIP3 H140078 5.419 7.527 14.008 0.0998 -4.7793 1.9423 24991TIP3 H240079 5.535 7.570 13.920 -2.2814 1.8220 1.5442 24992TIP3 OH240080 5.277 5.035 0.292 -0.8802 -0.2994 -0.4862 24992TIP3 H140081 5.264 5.130 0.288 -1.2216 -0.1400 2.4964 24992TIP3 H240082 5.371 5.024 0.299 -0.8097 -0.2359 -1.2229 24993TIP3 OH240083 5.608 3.594 12.513 -0.4585 -0.0971 -0.2186 24993TIP3 H140084 5.534 3.631 12.466 -0.7628 0.4569 0.6875 24993TIP3 H240085 5.668 3.566 12.444 -1.5258 -0.6077 -0.9601 24994TIP3 OH240086 10.181 1.239 12.075 -0.2052 -0.2403 0.4787 24994TIP3 H140087 10.167 1.264 11.984 0.4021 -1.9089 -0.1147 24994TIP3 H240088 10.245 1.168 12.071 -1.3286 -1.4153 2.0792 24995TIP3 OH240089 11.812 7.659 8.459 -0.1363 0.5570 -0.7191 24995TIP3 H140090 11.866 7.648 8.536 0.2566 0.1752 -1.0457 24995TIP3 H240091 11.763 7.740 8.475 -0.5564 0.1296 0.2170 24996TIP3 OH240092 6.355 9.138 10.042 0.0308 -0.2268 0.3451 24996TIP3 H140093 6.263 9.156 10.020 0.1530 1.7483 1.2200 24996TIP3 H240094 6.361 9.155 10.136 1.3806 0.0877 0.2176 24997TIP3 OH240095 11.904 0.093 11.036 -0.5631 -0.5131 0.1758 24997TIP3 H140096 11.985 0.073 10.990 -1.0263 1.4419 -1.6432 24997TIP3 H240097 11.932 0.145 11.111 -0.0583 -0.7112 0.1317 24998TIP3 OH240098 1.068 8.983 4.149 -0.4147 -0.9780 -0.5365 24998TIP3 H140099 1.078 8.923 4.223 -0.0466 -2.1388 -1.5100 24998TIP3 H240100 0.977 9.011 4.152 -0.2525 -0.5169 0.7111 24999TIP3 OH240101 3.169 6.084 5.540 -0.0640 -0.6272 0.1349 24999TIP3 H140102 3.121 6.079 5.623 -0.9098 -0.2224 -0.3162 24999TIP3 H240103 3.194 5.993 5.521 -3.3326 -1.4141 -1.1295 25000TIP3 OH240104 8.800 10.772 4.788 -0.6243 -0.0500 -0.5373 25000TIP3 H140105 8.821 10.690 4.833 -1.8149 -0.1987 -0.2032 25000TIP3 H240106 8.785 10.746 4.697 1.4565 0.1996 -0.9950 25001TIP3 OH240107 10.092 8.750 9.615 -0.2062 -0.1617 0.0861 25001TIP3 H140108 10.015 8.805 9.626 -0.3289 -0.1725 -0.6808 25001TIP3 H240109 10.056 8.662 9.603 -0.0080 -0.4482 1.4212 25002TIP3 OH240110 9.705 7.901 3.072 -0.0298 -0.4461 0.0782 25002TIP3 H140111 9.671 7.983 3.036 0.5725 -0.9568 -1.7992 25002TIP3 H240112 9.627 7.851 3.095 -0.4078 0.5359 1.0606 25003TIP3 OH240113 12.133 5.178 1.931 -0.2333 -0.3873 -0.7130 25003TIP3 H140114 12.125 5.085 1.949 0.5175 -0.9121 -2.7483 25003TIP3 H240115 12.186 5.213 2.002 -0.1248 -1.6098 -0.1804 25004TIP3 OH240116 5.601 7.810 1.584 -0.7163 0.2571 0.0852 25004TIP3 H140117 5.684 7.855 1.573 -0.4649 -0.3466 -0.4896 25004TIP3 H240118 5.536 7.881 1.585 -0.2328 0.7065 0.2394 25005TIP3 OH240119 10.217 0.008 14.060 0.2723 0.0773 -0.5047 25005TIP3 H140120 10.290 0.016 14.122 2.4156 -0.2317 -2.8207 25005TIP3 H240121 10.203 12.174 14.052 -0.0072 0.1177 -0.5147 25006TIP3 OH240122 10.904 3.200 10.683 0.1274 0.2634 0.4714 25006TIP3 H140123 10.859 3.248 10.752 0.7373 0.4286 0.7582 25006TIP3 H240124 10.996 3.200 10.709 0.3607 0.2736 -0.3063 25007TIP3 OH240125 3.270 9.869 8.848 -0.3223 -0.0168 -0.3903 25007TIP3 H140126 3.319 9.792 8.818 -1.2631 0.3308 -3.0900 25007TIP3 H240127 3.314 9.943 8.805 -0.2064 0.8484 1.1561 25008TIP3 OH240128 9.271 7.952 9.197 0.7078 0.4933 0.3084 25008TIP3 H140129 9.345 7.967 9.139 1.6382 1.4097 1.6723 25008TIP3 H240130 9.237 7.866 9.170 1.8993 0.3099 -0.7218 25009TIP3 OH240131 3.978 5.085 4.347 -1.0359 0.2448 0.3385 25009TIP3 H140132 3.895 5.092 4.394 -0.9516 -0.5180 0.6271 25009TIP3 H240133 4.021 5.008 4.386 0.3267 1.2884 0.9851 25010TIP3 OH240134 0.769 3.772 9.029 -0.2994 0.7097 -0.1223 25010TIP3 H140135 0.703 3.721 9.076 0.1271 0.9626 0.7673 25010TIP3 H240136 0.744 3.764 8.937 -2.5362 2.1517 0.2734 25011TIP3 OH240137 3.482 9.363 12.659 -0.7480 0.2551 0.1018 25011TIP3 H140138 3.443 9.397 12.578 0.4457 0.8700 -0.2340 25011TIP3 H240139 3.499 9.441 12.712 -1.3619 -0.1322 0.8928 25012TIP3 OH240140 5.765 1.543 2.299 -0.4416 0.2984 -0.2538 25012TIP3 H140141 5.763 1.639 2.298 -0.6022 0.3503 1.9296 25012TIP3 H240142 5.682 1.518 2.259 -0.6081 1.0662 -0.4183 25013TIP3 OH240143 1.865 10.590 1.118 0.5545 -0.0288 -0.1193 25013TIP3 H140144 1.851 10.514 1.174 2.0397 1.7205 2.8841 25013TIP3 H240145 1.790 10.647 1.135 1.8043 1.2406 1.5813 25014TIP3 OH240146 1.814 4.728 11.187 0.2333 0.1402 -0.6925 25014TIP3 H140147 1.725 4.760 11.200 0.9690 2.4365 -0.8201 25014TIP3 H240148 1.869 4.792 11.232 2.0302 0.9153 -3.6888 25015TIP3 OH240149 5.554 1.825 4.084 0.5339 0.0930 0.0453 25015TIP3 H140150 5.560 1.768 4.161 -0.0444 2.5292 2.0243 25015TIP3 H240151 5.460 1.838 4.072 0.6716 1.3393 0.2290 25016TIP3 OH240152 6.545 8.717 12.888 0.5215 0.4466 0.1093 25016TIP3 H140153 6.591 8.639 12.919 1.7317 1.0271 -0.2012 25016TIP3 H240154 6.574 8.728 12.797 -2.7075 -1.0365 -1.2715 25017TIP3 OH240155 11.961 2.846 2.510 0.5464 0.0162 0.1513 25017TIP3 H140156 11.995 2.757 2.512 -0.7201 -0.4728 0.6770 25017TIP3 H240157 12.036 2.900 2.484 1.3573 -1.1765 -0.0304 25018TIP3 OH240158 7.206 9.353 2.777 -0.0376 -0.4103 -0.0803 25018TIP3 H140159 7.212 9.262 2.805 4.3366 0.1177 1.4787 25018TIP3 H240160 7.196 9.403 2.858 0.1866 0.6100 -0.6642 25019TIP3 OH240161 6.093 7.819 4.848 -0.2132 0.1377 -0.8356 25019TIP3 H140162 6.127 7.740 4.807 -1.2387 -0.5332 -0.4184 25019TIP3 H240163 5.999 7.803 4.858 -0.9919 2.4582 -3.1838 25020TIP3 OH240164 0.595 1.923 0.817 0.5856 -0.3863 0.5765 25020TIP3 H140165 0.645 1.963 0.746 0.7495 -1.8417 -0.1608 25020TIP3 H240166 0.519 1.883 0.775 -0.2356 0.1985 1.4549 25021TIP3 OH240167 0.361 3.806 1.194 -0.1875 -0.2750 0.1353 25021TIP3 H140168 0.354 3.856 1.275 -0.6302 1.2538 -0.8103 25021TIP3 H240169 0.379 3.871 1.126 0.8729 -1.5853 -0.9164 25022TIP3 OH240170 8.698 6.247 3.905 -0.1504 -0.2896 -0.1127 25022TIP3 H140171 8.733 6.157 3.904 0.2436 -0.1374 -0.1475 25022TIP3 H240172 8.617 6.241 3.854 1.5554 0.0275 -3.0982 25023TIP3 OH240173 1.048 0.679 0.586 -0.5720 -0.3770 0.2978 25023TIP3 H140174 1.044 0.631 0.669 1.6556 -0.4815 0.3952 25023TIP3 H240175 1.121 0.739 0.597 0.3316 -0.9954 -1.8765 25024TIP3 OH240176 12.197 10.805 10.868 0.1670 0.2809 -0.3827 25024TIP3 H140177 12.260 10.836 10.932 0.8200 -1.8786 0.0901 25024TIP3 H240178 12.128 10.764 10.920 0.3604 -0.8708 -1.0016 25025TIP3 OH240179 11.168 1.937 13.925 0.3544 -0.4863 -0.1111 25025TIP3 H140180 11.085 1.927 13.971 0.2137 -1.0704 -0.4881 25025TIP3 H240181 11.232 1.955 13.994 -0.2790 1.2432 0.0785 25026TIP3 OH240182 12.240 10.673 11.128 -0.5734 -0.2720 0.2614 25026TIP3 H140183 12.193 10.744 11.170 -0.3213 1.0494 -1.5489 25026TIP3 H240184 0.060 10.713 11.096 0.3210 -1.7522 0.5567 25027TIP3 OH240185 1.784 2.383 2.431 -0.2909 -0.8334 0.6663 25027TIP3 H140186 1.689 2.370 2.422 -0.0425 -1.7193 -1.1633 25027TIP3 H240187 1.822 2.304 2.393 1.1907 0.3280 -0.3628 25028TIP3 OH240188 3.993 0.034 4.878 -0.3408 -0.7297 0.0641 25028TIP3 H140189 3.978 12.207 4.913 2.2457 -1.0502 0.5166 25028TIP3 H240190 4.011 0.088 4.955 1.9927 -0.7005 -0.4434 25029TIP3 OH240191 10.217 10.869 4.879 0.3631 -0.1198 -0.0196 25029TIP3 H140192 10.268 10.813 4.821 0.4136 0.1631 -0.2526 25029TIP3 H240193 10.259 10.860 4.964 0.6722 -0.0499 -0.1652 25030TIP3 OH240194 5.234 2.898 3.717 0.2611 0.5277 -0.0983 25030TIP3 H140195 5.298 2.937 3.657 0.2134 1.3154 0.3518 25030TIP3 H240196 5.271 2.813 3.739 -0.2214 -0.2474 -2.0610 25031TIP3 OH240197 9.531 10.838 12.332 0.4977 0.1545 -0.7577 25031TIP3 H140198 9.555 10.771 12.396 -0.1769 -0.9838 -1.6385 25031TIP3 H240199 9.602 10.835 12.267 0.3082 0.0481 -0.9642 25032TIP3 OH240200 3.382 4.985 0.851 -0.2630 -0.0394 0.6072 25032TIP3 H140201 3.323 4.914 0.825 -0.0286 0.1759 -0.5377 25032TIP3 H240202 3.439 4.945 0.916 1.1902 -1.5240 -1.4519 25033TIP3 OH240203 9.256 11.380 11.239 0.2755 0.8288 0.4701 25033TIP3 H140204 9.263 11.419 11.152 -1.8778 0.3088 -0.0062 25033TIP3 H240205 9.178 11.421 11.276 1.5723 1.5902 2.4873 25034TIP3 OH240206 8.777 3.228 11.249 0.8395 0.2978 0.6263 25034TIP3 H140207 8.726 3.258 11.324 1.3701 -1.4622 1.7692 25034TIP3 H240208 8.751 3.285 11.177 -0.4365 1.3988 1.9077 25035TIP3 OH240209 3.156 8.520 8.761 0.0204 0.3037 -0.1186 25035TIP3 H140210 3.193 8.465 8.829 -1.4517 0.5561 0.9375 25035TIP3 H240211 3.092 8.464 8.716 0.1627 0.4731 -0.5363 25036TIP3 OH240212 11.105 6.271 12.730 0.3785 0.1115 0.0768 25036TIP3 H140213 11.181 6.323 12.755 2.0265 -2.4081 0.6445 25036TIP3 H240214 11.058 6.256 12.812 1.1706 -1.1295 0.3323 25037TIP3 OH240215 5.336 6.588 4.368 0.9741 -0.5059 -0.6640 25037TIP3 H140216 5.261 6.638 4.401 2.4617 0.0382 2.0921 25037TIP3 H240217 5.309 6.561 4.280 -1.5778 1.4974 -0.6056 25038TIP3 OH240218 8.018 10.013 11.179 0.0100 -0.5914 -0.2409 25038TIP3 H140219 8.069 10.030 11.259 -0.3630 -0.5190 -0.0195 25038TIP3 H240220 7.929 10.038 11.202 -0.2186 -1.2012 -0.4739 25039TIP3 OH240221 0.409 5.301 12.629 0.1553 -0.0660 0.2819 25039TIP3 H140222 0.372 5.217 12.655 -1.9677 0.9336 0.6453 25039TIP3 H240223 0.432 5.289 12.536 0.9611 -1.3559 0.6115 25040TIP3 OH240224 3.524 2.013 10.032 0.2210 -0.1220 0.5367 25040TIP3 H140225 3.585 2.029 10.104 0.3836 0.2151 0.3251 25040TIP3 H240226 3.485 2.098 10.014 -1.4329 -0.5872 1.6520 25041TIP3 OH240227 6.263 9.868 1.893 0.3724 -0.1648 0.6764 25041TIP3 H140228 6.258 9.914 1.977 1.3889 1.9088 -0.3418 25041TIP3 H240229 6.357 9.855 1.878 0.3267 1.0813 -0.9363 25042TIP3 OH240230 11.496 6.048 3.357 0.3777 -0.4438 0.0104 25042TIP3 H140231 11.560 6.065 3.288 -1.1873 0.0013 -1.4084 25042TIP3 H240232 11.446 6.130 3.365 -1.0796 -1.2711 -0.1475 25043TIP3 OH240233 3.436 1.716 13.051 -0.2727 -0.2506 -0.3402 25043TIP3 H140234 3.437 1.671 13.136 0.4228 3.0943 1.5796 25043TIP3 H240235 3.394 1.800 13.069 1.6176 1.3761 -2.8693 25044TIP3 OH240236 11.771 9.321 2.221 0.2881 0.5642 0.1797 25044TIP3 H140237 11.852 9.284 2.256 0.5097 1.3798 0.5554 25044TIP3 H240238 11.707 9.307 2.291 0.3302 0.7230 0.2514 25045TIP3 OH240239 3.810 11.344 3.804 0.0029 -0.2256 -0.3924 25045TIP3 H140240 3.747 11.396 3.754 0.1753 0.4720 0.0864 25045TIP3 H240241 3.842 11.279 3.743 -2.3315 -1.6284 -0.2454 25046TIP3 OH240242 11.160 10.317 2.580 -0.0194 -0.1415 0.1588 25046TIP3 H140243 11.087 10.377 2.564 -0.1794 -0.5017 -0.5103 25046TIP3 H240244 11.148 10.247 2.516 1.1195 -0.0119 -0.2179 25047TIP3 OH240245 6.473 1.753 10.449 -0.3323 0.4859 0.7621 25047TIP3 H140246 6.528 1.829 10.427 3.5624 -1.5573 2.3690 25047TIP3 H240247 6.463 1.706 10.366 0.7320 0.7502 0.4642 25048TIP3 OH240248 11.371 4.100 3.882 0.3751 0.1351 -0.4198 25048TIP3 H140249 11.316 4.051 3.822 2.4946 -1.3636 -1.2371 25048TIP3 H240250 11.375 4.188 3.845 1.7892 -0.8007 -2.6349 25049TIP3 OH240251 6.204 4.105 11.321 0.1114 -0.1091 -0.0010 25049TIP3 H140252 6.217 4.188 11.274 -1.4469 0.0888 -0.1433 25049TIP3 H240253 6.109 4.099 11.332 0.2830 -1.3619 0.9672 25050TIP3 OH240254 1.288 0.567 2.624 0.1294 0.0788 0.5027 25050TIP3 H140255 1.255 0.540 2.538 0.8041 1.0877 -0.0840 25050TIP3 H240256 1.256 0.499 2.684 2.0647 -2.2754 -0.9586 25051TIP3 OH240257 2.400 6.631 11.527 0.1101 0.3887 0.3733 25051TIP3 H140258 2.449 6.695 11.476 -3.0701 0.2027 -3.4278 25051TIP3 H240259 2.435 6.546 11.498 -1.0108 0.3079 -0.8226 25052TIP3 OH240260 6.731 10.286 3.658 -0.0717 -0.1564 -0.4923 25052TIP3 H140261 6.716 10.256 3.568 4.0204 -1.4373 -0.9917 25052TIP3 H240262 6.802 10.350 3.650 -0.1131 0.2479 1.7920 25053TIP3 OH240263 0.328 2.303 5.588 0.5073 -0.6838 -0.1393 25053TIP3 H140264 0.235 2.306 5.611 0.5741 -0.9830 0.1806 25053TIP3 H240265 0.333 2.239 5.516 0.2815 0.3405 -1.0936 25054TIP3 OH240266 4.345 2.230 13.226 -0.1280 -0.1748 -0.5697 25054TIP3 H140267 4.311 2.293 13.290 0.0392 0.3549 -0.9985 25054TIP3 H240268 4.344 2.277 13.143 -0.4348 -0.8889 -0.9817 25055TIP3 OH240269 2.722 2.571 10.657 0.5411 -0.4087 -0.3263 25055TIP3 H140270 2.753 2.647 10.608 2.9642 -1.3232 -0.3616 25055TIP3 H240271 2.735 2.497 10.598 -1.8213 -0.9054 -0.3152 25056TIP3 OH240272 1.689 10.821 3.738 0.6594 0.0102 -0.4663 25056TIP3 H140273 1.682 10.877 3.661 -2.6660 -1.3543 -1.3332 25056TIP3 H240274 1.653 10.873 3.810 -0.7311 -0.3476 -0.8867 25057TIP3 OH240275 1.173 9.534 14.140 -0.3341 0.2827 -0.9159 25057TIP3 H140276 1.136 9.516 14.054 0.5227 1.6000 -1.5891 25057TIP3 H240277 1.111 9.495 14.201 -1.8184 0.7429 -2.0690 25058TIP3 OH240278 9.135 4.315 13.908 -0.2700 0.3905 0.3537 25058TIP3 H140279 9.222 4.280 13.891 -0.2640 0.1065 0.9498 25058TIP3 H240280 9.077 4.239 13.898 -0.0704 -0.2907 3.4540 25059TIP3 OH240281 3.948 4.387 13.789 0.3538 -0.1238 -0.3398 25059TIP3 H140282 3.856 4.382 13.816 -0.3260 1.2340 -2.2219 25059TIP3 H240283 3.995 4.403 13.871 -1.1138 -0.4665 0.6232 25060TIP3 OH240284 5.276 3.931 1.571 -0.3861 0.0651 0.5520 25060TIP3 H140285 5.270 3.992 1.498 0.6248 1.8978 1.9026 25060TIP3 H240286 5.268 3.844 1.531 0.8682 0.9425 -1.8204 25061TIP3 OH240287 5.834 7.455 1.107 -0.0259 -0.1050 0.1058 25061TIP3 H140288 5.747 7.418 1.091 -0.5796 0.8722 0.7586 25061TIP3 H240289 5.890 7.379 1.122 -0.7870 -0.7450 -0.2383 25062TIP3 OH240290 2.983 7.102 12.063 0.4122 0.0182 -0.0484 25062TIP3 H140291 3.060 7.080 12.011 -0.5849 -1.1173 -1.1022 25062TIP3 H240292 2.922 7.030 12.049 -0.2168 0.0484 2.1077 25063TIP3 OH240293 12.141 5.582 12.340 -0.8144 0.3086 -0.1640 25063TIP3 H140294 12.141 5.532 12.421 -1.8472 -1.0972 -0.9835 25063TIP3 H240295 12.233 5.582 12.312 -0.8742 -1.8142 -0.5022 25064TIP3 OH240296 3.251 11.097 2.262 0.2350 -0.2085 0.1833 25064TIP3 H140297 3.284 11.183 2.288 -1.2860 1.1965 -2.1553 25064TIP3 H240298 3.243 11.102 2.167 -1.8063 -2.2216 0.1536 25065TIP3 OH240299 11.800 8.875 9.663 -0.7417 -0.6685 -0.1613 25065TIP3 H140300 11.725 8.923 9.698 -1.0759 -0.0882 -1.5840 25065TIP3 H240301 11.795 8.888 9.568 1.4271 -0.2155 -0.2783 25066TIP3 OH240302 10.061 0.312 3.935 -0.7134 -0.1166 -0.1639 25066TIP3 H140303 10.003 0.359 3.876 -2.2908 -0.7505 0.8074 25066TIP3 H240304 10.125 0.378 3.964 -2.1607 1.1654 0.2729 25067TIP3 OH240305 0.633 11.286 2.262 -0.7320 0.4695 -0.1068 25067TIP3 H140306 0.616 11.352 2.195 0.2758 0.4661 -0.3872 25067TIP3 H240307 0.729 11.282 2.268 -0.6434 -2.4963 -1.6137 25068TIP3 OH240308 1.501 8.419 0.692 1.1341 -0.4420 0.1498 25068TIP3 H140309 1.555 8.353 0.737 3.1844 0.7473 -0.4120 25068TIP3 H240310 1.439 8.449 0.759 -0.4944 -3.4826 0.1852 25069TIP3 OH240311 3.169 1.912 3.964 -0.0144 -0.3405 -0.6051 25069TIP3 H140312 3.183 1.968 3.887 -0.8209 1.3392 0.3913 25069TIP3 H240313 3.074 1.902 3.968 -0.2437 1.7688 1.5351 25070TIP3 OH240314 3.854 6.454 12.516 -0.2401 0.8924 0.0143 25070TIP3 H140315 3.869 6.514 12.443 0.0483 0.0780 -0.6145 25070TIP3 H240316 3.791 6.499 12.572 -0.6561 1.4270 -0.8644 25071TIP3 OH240317 4.508 2.905 10.828 -0.5095 -0.2469 0.1607 25071TIP3 H140318 4.530 2.926 10.737 -0.2267 -0.1574 0.2490 25071TIP3 H240319 4.504 2.809 10.831 0.8117 -0.3061 0.3560 25072TIP3 OH240320 9.722 8.957 4.542 0.2922 0.4182 0.4790 25072TIP3 H140321 9.793 8.925 4.487 -0.6020 0.7988 -0.9785 25072TIP3 H240322 9.764 9.011 4.608 1.4558 -0.4967 0.5100 25073TIP3 OH240323 4.996 4.441 13.247 -0.6502 0.4324 -0.2558 25073TIP3 H140324 4.966 4.405 13.164 -0.2585 2.2653 -1.2281 25073TIP3 H240325 5.080 4.399 13.262 -0.0528 1.1372 -1.5254 25074TIP3 OH240326 4.339 6.555 10.917 -0.1458 0.1729 0.2341 25074TIP3 H140327 4.354 6.476 10.865 0.8627 0.4271 0.1203 25074TIP3 H240328 4.342 6.627 10.854 0.8379 0.4595 0.5872 25075TIP3 OH240329 0.048 6.012 13.525 -0.0850 -0.5875 0.0384 25075TIP3 H140330 0.111 5.941 13.515 0.6389 -0.0019 0.3608 25075TIP3 H240331 12.245 5.997 13.455 0.8148 -0.7741 -0.7733 25076TIP3 OH240332 11.624 1.599 12.628 -0.1456 0.0497 -0.1788 25076TIP3 H140333 11.543 1.561 12.596 0.1557 -0.8797 0.1129 25076TIP3 H240334 11.691 1.533 12.610 0.1022 -0.3888 1.9791 25077TIP3 OH240335 6.733 9.872 4.059 -0.0897 0.0695 -0.6223 25077TIP3 H140336 6.654 9.878 4.005 -0.2320 -0.7051 -0.5192 25077TIP3 H240337 6.805 9.874 3.996 -0.2288 -0.1801 -0.7909 25078TIP3 OH240338 4.125 1.049 4.208 0.4699 -0.1191 0.2671 25078TIP3 H140339 4.211 1.083 4.232 -0.1280 0.5164 1.5972 25078TIP3 H240340 4.135 0.954 4.209 0.9473 -0.0722 1.2747 25079TIP3 OH240341 0.506 11.916 11.494 0.0584 0.5614 -0.5696 25079TIP3 H140342 0.499 11.883 11.583 -1.1043 1.6212 -0.2334 25079TIP3 H240343 0.575 11.863 11.453 0.8053 0.2588 1.0307 25080TIP3 OH240344 9.000 10.742 4.060 -0.2892 0.0804 0.0427 25080TIP3 H140345 9.025 10.823 4.105 2.1052 0.2786 -1.4787 25080TIP3 H240346 8.920 10.765 4.013 0.0881 1.4633 0.0146 25081TIP3 OH240347 9.184 4.169 12.962 0.0847 0.1232 0.2485 25081TIP3 H140348 9.258 4.225 12.988 -0.5743 0.2343 2.0340 25081TIP3 H240349 9.148 4.212 12.885 0.1275 1.7119 1.0584 25082TIP3 OH240350 10.143 5.873 9.395 -0.1596 0.3664 0.0269 25082TIP3 H140351 10.070 5.829 9.437 -0.7608 0.9292 -0.3906 25082TIP3 H240352 10.177 5.810 9.332 0.9425 -0.5949 1.5107 25083TIP3 OH240353 9.270 5.499 13.683 0.2037 -0.0165 -0.3126 25083TIP3 H140354 9.184 5.466 13.707 0.4111 -1.0088 -0.8878 25083TIP3 H240355 9.285 5.573 13.743 -1.3294 0.6263 -0.6601 25084TIP3 OH240356 1.830 3.935 5.493 -0.2252 0.2082 0.1528 25084TIP3 H140357 1.739 3.956 5.514 -0.7217 -1.9938 0.3597 25084TIP3 H240358 1.837 3.841 5.505 2.3158 0.4178 0.9444 25085TIP3 OH240359 4.118 0.555 12.873 -0.0238 0.1365 0.8939 25085TIP3 H140360 4.211 0.563 12.850 -0.2304 -0.4891 -0.2519 25085TIP3 H240361 4.103 0.625 12.937 1.1818 0.3828 0.9312 25086TIP3 OH240362 10.054 10.497 12.728 -0.8055 0.0906 -0.2865 25086TIP3 H140363 9.969 10.498 12.772 -1.3583 1.6387 -1.2893 25086TIP3 H240364 10.034 10.513 12.636 0.6136 1.4166 -0.4127 25087TIP3 OH240365 9.971 5.568 10.030 -0.5385 -0.3027 -0.6405 25087TIP3 H140366 10.039 5.600 10.089 2.3055 -2.6263 -2.3667 25087TIP3 H240367 9.894 5.558 10.085 1.0795 0.5156 1.9439 25088TIP3 OH240368 10.611 10.194 13.898 0.1490 -0.2646 -0.2288 25088TIP3 H140369 10.640 10.118 13.848 0.1822 -1.3007 1.3096 25088TIP3 H240370 10.556 10.243 13.837 0.7972 -1.0643 -1.5076 25089TIP3 OH240371 9.360 11.459 1.565 0.3616 0.1563 -0.7016 25089TIP3 H140372 9.357 11.515 1.642 1.4473 -1.0679 0.2808 25089TIP3 H240373 9.453 11.453 1.543 0.2841 -1.2793 -0.7375 25090TIP3 OH240374 0.400 7.961 10.609 0.5904 0.0497 -0.1150 25090TIP3 H140375 0.338 7.918 10.550 -0.0055 0.7161 0.0108 25090TIP3 H240376 0.380 8.054 10.601 1.6018 0.2869 -0.0966 25091TIP3 OH240377 3.656 9.079 5.070 0.0986 -0.6508 -0.2595 25091TIP3 H140378 3.722 9.010 5.078 0.8104 0.1261 0.9339 25091TIP3 H240379 3.682 9.128 4.992 1.5272 0.1958 0.6893 25092TIP3 OH240380 7.954 7.396 12.634 -0.5257 -0.1477 0.1858 25092TIP3 H140381 7.866 7.360 12.642 -0.7011 0.2218 -0.0449 25092TIP3 H240382 7.952 7.446 12.552 0.0871 -0.6638 -0.1511 25093TIP3 OH240383 10.578 0.673 5.467 -0.1123 0.4273 0.1271 25093TIP3 H140384 10.669 0.673 5.498 -0.0782 0.2763 0.0303 25093TIP3 H240385 10.569 0.754 5.417 -0.4667 1.1973 1.3965 25094TIP3 OH240386 12.217 6.210 3.479 0.0634 0.1363 -0.5636 25094TIP3 H140387 12.223 6.305 3.470 -1.8798 0.2668 -0.7926 25094TIP3 H240388 12.238 6.194 3.571 -1.1691 0.9782 -0.1018 25095TIP3 OH240389 8.418 0.296 13.784 0.1522 0.2208 -0.2913 25095TIP3 H140390 8.389 0.224 13.729 0.7473 0.4673 -0.9532 25095TIP3 H240391 8.511 0.278 13.800 0.7087 1.5296 -1.6710 25096TIP3 OH240392 0.345 8.355 4.535 0.0659 -0.0195 0.2197 25096TIP3 H140393 0.319 8.433 4.584 0.4752 0.2871 -0.0421 25096TIP3 H240394 0.440 8.365 4.523 0.1876 -0.7589 0.5340 25097TIP3 OH240395 4.251 12.168 9.349 -0.4701 -0.0924 -0.3559 25097TIP3 H140396 4.175 12.176 9.292 0.4666 0.1352 -1.6392 25097TIP3 H240397 4.279 12.258 9.365 0.5644 -0.2066 -1.3870 25098TIP3 OH240398 9.902 10.260 9.559 0.0374 -0.2455 0.3070 25098TIP3 H140399 9.892 10.169 9.532 2.5989 -0.1062 -1.4922 25098TIP3 H240400 9.951 10.301 9.488 -1.5183 2.7199 0.7910 25099TIP3 OH240401 9.046 11.366 14.122 0.1496 -0.1637 -0.7678 25099TIP3 H140402 9.034 11.385 14.029 -0.2071 -0.4336 -0.7785 25099TIP3 H240403 9.123 11.417 14.147 -0.8083 1.3625 -0.7923 25100TIP3 OH240404 0.043 5.499 0.106 0.6258 -0.4252 -0.2729 25100TIP3 H140405 0.107 5.471 0.172 3.3510 0.4605 -2.3647 25100TIP3 H240406 0.051 5.594 0.105 -1.1797 -0.2423 -0.2430 25101TIP3 OH240407 12.042 6.959 13.982 0.7890 -0.2769 0.1368 25101TIP3 H140408 12.036 7.051 14.006 -1.2168 -0.6464 1.2103 25101TIP3 H240409 11.974 6.947 13.915 0.6438 -1.0986 0.4191 25102TIP3 OH240410 5.809 3.519 12.032 0.0445 -0.5734 0.1547 25102TIP3 H140411 5.738 3.458 12.009 -0.4764 0.2040 -0.3546 25102TIP3 H240412 5.882 3.493 11.976 -0.2421 -0.5956 -0.2115 25103TIP3 OH240413 12.145 10.549 11.418 -0.2348 0.0017 0.2171 25103TIP3 H140414 12.147 10.634 11.373 1.4752 -0.0531 0.1299 25103TIP3 H240415 12.235 10.517 11.414 -0.3333 -0.7205 2.3724 25104TIP3 OH240416 11.191 4.300 13.640 0.2843 0.5033 0.1110 25104TIP3 H140417 11.247 4.377 13.653 2.1721 -0.4536 -1.8328 25104TIP3 H240418 11.187 4.259 13.727 0.1903 2.1506 0.9221 25105TIP3 OH240419 7.894 1.002 3.613 -0.6401 0.3379 0.0645 25105TIP3 H140420 7.876 0.941 3.685 -3.0642 0.9826 0.1094 25105TIP3 H240421 7.834 1.075 3.628 -2.0165 0.0332 -3.1307 25106TIP3 OH240422 9.544 6.001 1.603 0.0540 0.7219 -0.4180 25106TIP3 H140423 9.577 6.050 1.528 1.5939 -0.7831 -0.7880 25106TIP3 H240424 9.566 6.056 1.679 2.1397 0.4590 -0.7810 25107TIP3 OH240425 2.885 8.184 9.387 -0.0083 -0.1171 0.1887 25107TIP3 H140426 2.850 8.101 9.420 0.3440 -0.5567 -0.5031 25107TIP3 H240427 2.808 8.240 9.376 -0.2016 -0.1916 1.0886 25108TIP3 OH240428 8.021 4.877 9.657 0.0573 -0.2784 -0.5104 25108TIP3 H140429 7.946 4.907 9.707 0.2786 -1.1439 0.3624 25108TIP3 H240430 8.090 4.865 9.722 0.7208 -0.2365 -1.1955 25109TIP3 OH240431 11.542 1.190 14.031 -0.1244 -0.3336 0.2817 25109TIP3 H140432 11.466 1.166 14.083 -0.1167 0.3415 0.6161 25109TIP3 H240433 11.529 1.146 13.947 -1.8550 1.2703 -0.3649 25110TIP3 OH240434 8.624 0.362 11.973 0.0536 0.1919 0.5317 25110TIP3 H140435 8.537 0.366 12.013 -0.3595 0.4388 -0.3698 25110TIP3 H240436 8.611 0.310 11.893 0.3672 1.5920 -0.4775 25111TIP3 OH240437 3.156 4.536 13.513 0.8912 0.1851 0.2721 25111TIP3 H140438 3.118 4.604 13.457 -0.4218 -0.3781 0.4395 25111TIP3 H240439 3.216 4.489 13.456 0.6711 0.5326 -0.2635 25112TIP3 OH240440 10.787 7.583 4.316 0.4607 0.2827 0.4813 25112TIP3 H140441 10.812 7.491 4.330 1.0462 0.3081 -0.3115 25112TIP3 H240442 10.717 7.579 4.250 -0.5400 0.3220 1.5103 25113TIP3 OH240443 10.360 8.857 3.205 -0.1603 0.1207 -0.2453 25113TIP3 H140444 10.413 8.862 3.285 -0.4789 -0.7775 0.0303 25113TIP3 H240445 10.272 8.834 3.235 -0.4804 0.5901 -0.7906 25114TIP3 OH240446 4.707 3.229 3.947 0.1232 -0.3665 0.4151 25114TIP3 H140447 4.783 3.271 3.906 -2.0401 1.9755 -1.4843 25114TIP3 H240448 4.709 3.139 3.915 1.5233 -0.0599 -0.4434 25115TIP3 OH240449 3.660 2.606 10.349 -0.4126 -0.2441 0.7664 25115TIP3 H140450 3.573 2.602 10.389 -1.0684 -0.1918 -0.5968 25115TIP3 H240451 3.710 2.537 10.392 -1.2862 -0.6096 1.2169 25116TIP3 OH240452 11.824 7.795 2.566 0.0078 -0.3176 0.2842 25116TIP3 H140453 11.746 7.836 2.602 0.1468 0.6737 -0.5167 25116TIP3 H240454 11.797 7.704 2.550 -0.4263 -0.4621 1.6615 25117TIP3 OH240455 2.143 11.802 4.387 0.3607 0.0970 0.2804 25117TIP3 H140456 2.155 11.713 4.418 -0.9236 0.3265 1.5401 25117TIP3 H240457 2.162 11.857 4.464 -2.1696 0.7224 0.5507 25118TIP3 OH240458 10.611 11.144 3.749 -0.8635 -0.0128 -0.2181 25118TIP3 H140459 10.649 11.219 3.703 -0.6119 0.9976 1.5287 25118TIP3 H240460 10.576 11.182 3.830 -1.5293 -1.6523 0.2885 25119TIP3 OH240461 4.120 4.265 3.762 -0.3906 0.2660 0.5978 25119TIP3 H140462 4.069 4.288 3.684 -1.1270 -1.6276 0.4613 25119TIP3 H240463 4.211 4.273 3.734 -0.6068 -2.1477 -1.1316 25120TIP3 OH240464 7.678 8.529 9.835 -0.5655 -0.0088 0.0068 25120TIP3 H140465 7.757 8.556 9.788 -0.7661 -0.7687 -0.7911 25120TIP3 H240466 7.618 8.604 9.827 0.8528 1.5427 2.6017 25121TIP3 OH240467 8.371 2.152 9.991 -0.1149 -0.2257 0.1799 25121TIP3 H140468 8.333 2.170 9.904 0.1930 4.3074 0.7095 25121TIP3 H240469 8.466 2.155 9.976 -0.0520 1.3959 0.6899 25122TIP3 OH240470 11.043 1.419 4.483 0.1385 -0.0547 0.7339 25122TIP3 H140471 11.124 1.441 4.439 0.1555 -1.6790 -0.1325 25122TIP3 H240472 11.051 1.457 4.571 2.1492 -0.8117 0.9173 25123TIP3 OH240473 11.154 7.107 10.724 0.1777 0.5851 0.5618 25123TIP3 H140474 11.192 7.194 10.733 -0.1289 0.6754 0.9998 25123TIP3 H240475 11.130 7.101 10.632 0.5241 0.8285 0.4529 25124TIP3 OH240476 3.373 1.908 12.481 0.1488 0.0581 0.3514 25124TIP3 H140477 3.332 1.963 12.414 -0.6221 1.0818 1.6241 25124TIP3 H240478 3.348 1.949 12.564 1.4289 -0.9388 1.2584 25125TIP3 OH240479 3.595 2.196 13.374 0.0374 0.1802 0.6401 25125TIP3 H140480 3.664 2.256 13.401 -0.9598 1.5110 0.2981 25125TIP3 H240481 3.550 2.173 13.455 -0.2105 0.6812 0.6415 25126TIP3 OH240482 3.653 9.997 9.929 0.0802 -0.0284 -0.4175 25126TIP3 H140483 3.674 10.021 9.838 0.0330 -3.0484 -1.3167 25126TIP3 H240484 3.561 10.022 9.939 0.2191 0.7764 -1.0278 25127TIP3 OH240485 8.643 10.874 13.519 0.0642 0.5577 0.9840 25127TIP3 H140486 8.718 10.914 13.474 1.0996 -0.1622 2.0132 25127TIP3 H240487 8.682 10.818 13.586 -1.3051 -2.3717 -0.4955 25128TIP3 OH240488 3.662 0.704 11.705 -0.4818 -0.0671 0.1081 25128TIP3 H140489 3.624 0.721 11.619 0.4080 -2.3033 -0.7935 25128TIP3 H240490 3.757 0.703 11.690 -0.3168 -0.7426 1.0643 25129TIP3 OH240491 6.030 8.026 12.494 -0.7713 -0.6390 -0.1530 25129TIP3 H140492 6.082 8.035 12.414 -4.1528 1.9511 -2.3633 25129TIP3 H240493 6.023 8.116 12.527 -0.0700 -1.5608 2.7422 25130TIP3 OH240494 6.629 8.363 0.676 0.0015 0.1732 0.4137 25130TIP3 H140495 6.630 8.435 0.739 -0.4960 0.5422 0.0038 25130TIP3 H240496 6.672 8.291 0.722 0.0976 0.5903 0.9924 25131TIP3 OH240497 0.287 5.738 12.586 0.8645 0.1931 0.8626 25131TIP3 H140498 0.298 5.666 12.648 2.9818 0.0392 0.3743 25131TIP3 H240499 0.370 5.785 12.588 0.4350 1.1151 -0.7017 25132TIP3 OH240500 7.443 1.820 4.826 0.4386 0.3098 0.2192 25132TIP3 H140501 7.531 1.825 4.863 -0.3052 -0.4200 2.2507 25132TIP3 H240502 7.415 1.729 4.842 0.4584 -0.4757 -3.3271 25133TIP3 OH240503 5.397 2.701 3.717 0.0619 -0.2998 0.0912 25133TIP3 H140504 5.371 2.661 3.800 -1.1694 -2.1286 -1.1145 25133TIP3 H240505 5.471 2.648 3.687 0.8039 0.6382 0.1913 25134TIP3 OH240506 7.424 7.124 13.218 -0.3261 -0.3301 0.4713 25134TIP3 H140507 7.471 7.208 13.213 -1.0250 -0.0091 -1.9994 25134TIP3 H240508 7.480 7.063 13.170 -1.5923 -0.3234 -1.0864 25135TIP3 OH240509 10.311 0.230 10.047 0.3056 -0.4434 0.7655 25135TIP3 H140510 10.266 0.281 10.115 2.5461 0.5698 1.6088 25135TIP3 H240511 10.395 0.207 10.087 0.9619 -1.3909 -1.0583 25136TIP3 OH240512 12.090 2.611 12.857 -0.1427 -0.2991 -0.0849 25136TIP3 H140513 12.089 2.693 12.808 0.5747 -0.2696 -0.0516 25136TIP3 H240514 12.176 2.573 12.839 0.0132 -0.4328 0.9023 25137TIP3 OH240515 2.023 11.324 13.727 0.3695 0.4332 0.2544 25137TIP3 H140516 2.093 11.324 13.793 -0.3857 2.4731 1.1580 25137TIP3 H240517 1.965 11.394 13.755 -2.6900 -1.8837 0.1907 25138TIP3 OH240518 0.699 6.132 3.045 0.1355 -0.2155 -0.6676 25138TIP3 H140519 0.743 6.055 3.010 -0.9770 -1.7007 0.9986 25138TIP3 H240520 0.752 6.157 3.121 -0.1784 -0.1068 -0.4835 25139TIP3 OH240521 11.209 12.008 11.234 0.1211 0.8068 -0.2823 25139TIP3 H140522 11.126 11.966 11.254 -0.0826 2.1960 2.0706 25139TIP3 H240523 11.187 12.075 11.169 0.3302 -1.9207 -3.4723 25140TIP3 OH240524 0.339 5.003 1.163 -0.4925 -0.8478 -0.4087 25140TIP3 H140525 0.313 4.918 1.201 0.9692 -1.7739 -1.3844 25140TIP3 H240526 0.366 5.055 1.239 -2.7524 -0.6821 0.3714 25141TIP3 OH240527 7.170 11.809 1.677 -0.4562 -0.1505 0.1215 25141TIP3 H140528 7.150 11.721 1.708 -1.3812 0.0304 0.0697 25141TIP3 H240529 7.249 11.799 1.624 0.4239 -0.6675 1.4923 25142TIP3 OH240530 5.867 3.130 4.803 0.2167 -0.5323 -0.1356 25142TIP3 H140531 5.809 3.141 4.727 0.1929 -1.8922 -0.3414 25142TIP3 H240532 5.876 3.036 4.813 -0.4928 -0.4066 2.1293 25143TIP3 OH240533 6.432 7.828 9.151 -0.1923 -0.2831 -0.5926 25143TIP3 H140534 6.498 7.893 9.125 0.0799 0.5385 1.8836 25143TIP3 H240535 6.356 7.849 9.097 0.5475 0.7994 -1.2738 25144TIP3 OH240536 10.337 3.731 9.181 0.7651 -0.8722 -0.2208 25144TIP3 H140537 10.309 3.760 9.095 0.5979 -3.5124 -1.1410 25144TIP3 H240538 10.291 3.648 9.195 -0.8571 0.3966 3.3300 25145TIP3 OH240539 11.118 11.080 12.348 -0.2497 -0.1321 0.3092 25145TIP3 H140540 11.208 11.050 12.339 -0.1092 0.0686 1.0269 25145TIP3 H240541 11.086 11.087 12.257 -0.2156 -2.1822 0.0957 25146TIP3 OH240542 4.267 11.438 14.096 0.1684 0.0895 0.3835 25146TIP3 H140543 4.225 11.496 14.160 1.1713 -0.0291 1.1753 25146TIP3 H240544 4.241 11.350 14.122 -0.9960 0.1254 -0.5579 25147TIP3 OH240545 11.711 11.629 4.186 0.7162 -0.0856 0.2339 25147TIP3 H140546 11.715 11.535 4.171 3.6271 0.1709 -1.3217 25147TIP3 H240547 11.735 11.639 4.278 -0.9518 -0.8502 0.8053 25148TIP3 OH240548 10.212 10.603 10.155 0.2860 -0.0032 0.3244 25148TIP3 H140549 10.168 10.518 10.164 -0.0527 0.1437 0.0842 25148TIP3 H240550 10.145 10.667 10.179 1.0017 0.1312 2.1088 25149TIP3 OH240551 9.452 5.560 4.185 -0.8931 -0.0932 -0.1143 25149TIP3 H140552 9.448 5.464 4.184 -0.4252 -0.1384 -2.4827 25149TIP3 H240553 9.362 5.587 4.167 -1.0373 -0.0620 0.6129 25150TIP3 OH240554 11.658 10.453 12.427 0.2655 -0.0035 -0.2863 25150TIP3 H140555 11.669 10.433 12.335 -2.3031 0.1638 -0.6951 25150TIP3 H240556 11.728 10.516 12.446 1.3006 -0.6032 -1.8782 25151TIP3 OH240557 4.480 11.975 10.147 0.2370 -0.3137 0.4429 25151TIP3 H140558 4.572 12.002 10.146 -0.0278 0.6795 -1.3790 25151TIP3 H240559 4.433 12.054 10.172 -0.1866 -0.6212 0.6209 25152TIP3 OH240560 8.305 5.457 13.259 0.0244 -0.4619 0.6323 25152TIP3 H140561 8.337 5.530 13.206 -1.1869 -0.9857 -0.8790 25152TIP3 H240562 8.360 5.460 13.338 0.2668 1.8327 0.4606 25153TIP3 OH240563 6.909 11.942 4.590 -0.5458 -0.5077 0.2280 25153TIP3 H140564 6.985 11.944 4.531 -0.5079 -0.0606 0.2894 25153TIP3 H240565 6.923 11.864 4.644 0.6210 0.3474 1.2209 25154TIP3 OH240566 3.177 1.689 12.561 -0.3161 0.0030 0.6843 25154TIP3 H140567 3.236 1.764 12.556 0.2265 -0.2704 2.3161 25154TIP3 H240568 3.127 1.703 12.642 -0.6665 -1.0695 0.6673 25155TIP3 OH240569 10.703 9.702 14.100 0.0122 0.0110 -0.1587 25155TIP3 H140570 10.630 9.671 14.045 -1.1529 -0.3990 1.5416 25155TIP3 H240571 10.671 9.784 14.138 1.3196 0.9822 -1.0492 25156TIP3 OH240572 8.872 1.887 4.304 -0.1469 -0.4256 -0.8432 25156TIP3 H140573 8.867 1.933 4.220 -0.0909 -0.9359 -1.1318 25156TIP3 H240574 8.790 1.839 4.309 0.6358 -1.8902 -1.4961 25157TIP3 OH240575 8.306 1.251 10.519 -0.0292 0.2359 -0.2138 25157TIP3 H140576 8.370 1.269 10.589 0.1886 0.6601 -0.5174 25157TIP3 H240577 8.241 1.320 10.528 -0.5345 -0.2886 0.1927 25158TIP3 OH240578 9.965 1.976 1.355 0.2874 -0.2505 0.0728 25158TIP3 H140579 10.016 2.039 1.305 -1.3100 0.9984 -0.0594 25158TIP3 H240580 10.019 1.957 1.432 1.1118 0.7139 -0.2456 25159TIP3 OH240581 5.192 2.062 1.077 -0.3966 0.7349 -0.5702 25159TIP3 H140582 5.144 2.049 1.159 0.8145 -0.4837 -0.0073 25159TIP3 H240583 5.246 2.140 1.094 -0.6292 0.8713 -0.4466 25160TIP3 OH240584 9.481 3.503 12.815 -0.3890 0.1043 0.2557 25160TIP3 H140585 9.484 3.578 12.756 -0.3543 -0.0174 0.1020 25160TIP3 H240586 9.568 3.501 12.855 -0.6871 0.6934 0.9443 25161TIP3 OH240587 2.295 11.159 4.126 0.2943 0.4386 -0.1277 25161TIP3 H140588 2.231 11.089 4.135 0.2794 0.5563 0.7335 25161TIP3 H240589 2.316 11.160 4.032 2.2274 -2.4449 0.1358 25162TIP3 OH240590 9.908 12.228 11.465 0.1778 0.1259 -0.1898 25162TIP3 H140591 9.834 12.243 11.405 1.0934 0.1590 -1.3486 25162TIP3 H240592 9.869 12.232 11.552 -1.0445 0.9904 -0.7408 25163TIP3 OH240593 8.429 2.736 11.064 0.0921 -0.4007 -0.1537 25163TIP3 H140594 8.499 2.787 11.105 0.6858 -0.5204 -0.9966 25163TIP3 H240595 8.426 2.768 10.974 -1.1447 -0.1877 -0.0569 25164TIP3 OH240596 0.960 4.318 11.957 0.5588 -0.6919 -0.8152 25164TIP3 H140597 0.915 4.402 11.968 -0.6204 -1.4139 0.0712 25164TIP3 H240598 0.999 4.323 11.870 -2.1549 -0.4405 -2.1026 25165TIP3 OH240599 11.966 2.390 9.887 0.0629 -0.0440 0.5280 25165TIP3 H140600 11.872 2.398 9.867 0.3160 -0.1664 -0.8155 25165TIP3 H240601 11.970 2.382 9.982 -1.1274 2.3814 0.8662 25166TIP3 OH240602 7.525 10.387 12.258 0.4509 0.1273 -0.4523 25166TIP3 H140603 7.570 10.345 12.332 0.2417 -1.9716 -1.4457 25166TIP3 H240604 7.547 10.480 12.267 0.0120 0.0493 2.5195 25167TIP3 OH240605 11.824 0.843 4.040 0.1189 0.3832 -0.0026 25167TIP3 H140606 11.828 0.880 4.129 -1.1547 -0.1699 0.3179 25167TIP3 H240607 11.759 0.897 3.995 -0.2167 -0.1625 -0.1762 25168TIP3 OH240608 3.731 10.577 5.400 0.5113 0.0330 0.6923 25168TIP3 H140609 3.770 10.510 5.456 0.9616 -0.1621 0.1575 25168TIP3 H240610 3.643 10.545 5.381 -0.7158 1.3773 3.4742 25169TIP3 OH240611 5.727 6.457 0.439 -0.3310 -0.4866 -0.1675 25169TIP3 H140612 5.817 6.428 0.450 0.2676 0.8110 -1.4670 25169TIP3 H240613 5.703 6.492 0.525 1.5354 2.1353 -0.6203 25170TIP3 OH240614 7.986 0.382 2.659 0.5723 0.2582 -0.1673 25170TIP3 H140615 7.993 0.339 2.573 -2.8729 0.5894 -0.7575 25170TIP3 H240616 7.939 0.319 2.713 0.7432 0.9466 0.8026 25171TIP3 OH240617 11.595 9.133 10.428 -0.0244 -0.4978 0.1624 25171TIP3 H140618 11.660 9.192 10.390 0.2230 -0.8552 0.0171 25171TIP3 H240619 11.511 9.172 10.406 0.1420 -0.0388 0.3384 25172TIP3 OH240620 6.554 5.076 4.270 0.5677 -0.2451 -0.1598 25172TIP3 H140621 6.541 4.982 4.259 -1.5289 -0.0574 0.3783 25172TIP3 H240622 6.528 5.114 4.186 -1.3084 0.0389 0.5113 25173TIP3 OH240623 9.971 3.210 2.416 0.3380 0.6353 -0.1030 25173TIP3 H140624 9.970 3.133 2.359 -1.6115 0.3077 0.2919 25173TIP3 H240625 10.006 3.179 2.499 -3.1493 -0.7078 1.0491 25174TIP3 OH240626 5.916 1.090 10.445 0.0807 -0.0506 -0.4467 25174TIP3 H140627 5.940 1.180 10.468 -0.5244 -0.0033 0.0283 25174TIP3 H240628 5.950 1.037 10.517 -1.7121 0.0833 0.5420 25175TIP3 OH240629 7.503 6.861 11.099 0.2463 -0.8727 0.2158 25175TIP3 H140630 7.513 6.766 11.089 -1.0169 -0.7547 -3.7747 25175TIP3 H240631 7.408 6.875 11.102 0.3698 0.3129 -0.5872 25176TIP3 OH240632 8.688 3.979 11.772 -0.4217 -0.5309 -0.2661 25176TIP3 H140633 8.737 4.001 11.693 0.6710 2.8690 1.1761 25176TIP3 H240634 8.735 3.905 11.809 0.7069 -0.4443 -1.4290 25177TIP3 OH240635 10.172 4.478 1.690 0.1988 -0.3009 0.0781 25177TIP3 H140636 10.099 4.527 1.728 0.5855 0.8998 -0.6764 25177TIP3 H240637 10.250 4.523 1.721 0.6055 -1.0119 0.1170 25178TIP3 OH240638 10.754 1.536 9.599 0.2667 0.0432 -0.0515 25178TIP3 H140639 10.808 1.459 9.615 1.4452 0.8204 -0.1534 25178TIP3 H240640 10.765 1.554 9.505 0.9903 1.0321 0.2061 25179TIP3 OH240641 11.039 3.722 12.759 -0.4749 0.1992 -0.0336 25179TIP3 H140642 11.100 3.674 12.703 -0.2356 -0.3032 0.6375 25179TIP3 H240643 11.030 3.808 12.717 -1.0590 -0.4821 -1.3596 25180TIP3 OH240644 3.841 9.390 12.404 -0.3164 0.1304 0.2737 25180TIP3 H140645 3.839 9.359 12.495 -0.7444 -2.0642 -0.4123 25180TIP3 H240646 3.795 9.474 12.406 -0.7603 -0.1138 2.0006 25181TIP3 OH240647 1.159 12.107 2.518 0.1410 0.0421 -0.5327 25181TIP3 H140648 1.157 12.200 2.496 -1.8177 -0.0210 -0.8186 25181TIP3 H240649 1.095 12.068 2.459 -0.7603 -1.1081 1.1378 25182TIP3 OH240650 10.924 7.235 8.892 -0.6881 -0.3953 0.3101 25182TIP3 H140651 10.830 7.223 8.902 -0.6335 -1.0696 0.0188 25182TIP3 H240652 10.942 7.318 8.937 -1.7177 0.7708 -1.3147 25183TIP3 OH240653 12.111 6.064 4.005 0.0031 0.5512 -0.0944 25183TIP3 H140654 12.031 6.094 4.047 0.5506 0.6132 0.9263 25183TIP3 H240655 12.166 6.031 4.077 0.3423 -0.7675 -0.9190 25184TIP3 OH240656 11.610 5.520 9.315 -0.5045 0.1919 -0.0628 25184TIP3 H140657 11.548 5.512 9.242 1.4268 0.5747 -1.8475 25184TIP3 H240658 11.636 5.612 9.314 -1.2151 0.4423 1.8276 25185TIP3 OH240659 12.129 6.068 11.021 0.0308 -0.0072 0.3960 25185TIP3 H140660 12.156 6.120 11.097 2.7628 0.7118 -0.9501 25185TIP3 H240661 12.072 6.000 11.058 -0.7189 1.7397 2.7103 25186TIP3 OH240662 1.729 8.020 12.738 0.1201 0.2323 0.2713 25186TIP3 H140663 1.763 7.978 12.660 0.8099 0.9156 0.1985 25186TIP3 H240664 1.654 8.071 12.707 -1.4123 -1.7407 0.5259 25187TIP3 OH240665 2.348 9.630 4.481 0.5400 -1.1621 0.3465 25187TIP3 H140666 2.393 9.713 4.463 1.1516 -1.5469 0.0920 25187TIP3 H240667 2.400 9.589 4.550 2.5805 -3.1465 -2.1881 25188TIP3 OH240668 2.489 12.172 5.110 -0.1341 0.1683 0.6247 25188TIP3 H140669 2.450 12.161 5.197 0.7803 -2.2830 0.8074 25188TIP3 H240670 2.521 12.085 5.087 0.8896 1.0538 -1.5942 25189TIP3 OH240671 7.636 7.194 11.030 0.2361 0.2042 0.0640 25189TIP3 H140672 7.541 7.199 11.018 -0.0087 -0.8951 1.3127 25189TIP3 H240673 7.661 7.111 10.989 0.8942 1.0667 -1.3903 25190TIP3 OH240674 5.662 2.612 1.646 0.4179 -0.1818 -0.0160 25190TIP3 H140675 5.700 2.696 1.672 0.8198 0.8244 -3.3612 25190TIP3 H240676 5.572 2.614 1.679 0.5257 1.4583 0.2196 25191TIP3 OH240677 1.093 3.157 11.301 0.1014 -0.3735 -0.4167 25191TIP3 H140678 1.078 3.159 11.207 -0.5989 0.5022 -0.3021 25191TIP3 H240679 1.013 3.118 11.337 0.7077 -1.4819 -0.2363 25192TIP3 OH240680 8.960 7.428 11.934 -0.1350 0.2262 -0.7398 25192TIP3 H140681 9.048 7.394 11.915 0.0822 0.7326 -0.6572 25192TIP3 H240682 8.915 7.427 11.850 0.1560 0.5541 -0.8978 25193TIP3 OH240683 11.460 9.567 3.488 -0.0753 0.5085 -0.1887 25193TIP3 H140684 11.515 9.497 3.524 -0.0785 0.7962 0.3901 25193TIP3 H240685 11.462 9.553 3.394 -2.0936 -1.7678 0.0191 25194TIP3 OH240686 11.745 6.596 11.992 0.1760 -0.8009 0.2299 25194TIP3 H140687 11.692 6.611 11.914 0.1291 -0.8690 0.2487 25194TIP3 H240688 11.816 6.660 11.985 -0.1026 -0.4709 0.3841 25195TIP3 OH240689 4.781 6.051 11.777 -0.4476 0.0878 -0.0474 25195TIP3 H140690 4.798 6.004 11.858 -1.3154 -0.2318 -0.0383 25195TIP3 H240691 4.797 6.142 11.798 -0.9564 0.0391 0.5695 25196TIP3 OH240692 3.520 2.305 13.132 0.6573 0.2613 0.7055 25196TIP3 H140693 3.554 2.275 13.216 -0.6277 -1.1328 0.7717 25196TIP3 H240694 3.425 2.301 13.143 0.4730 -0.2167 -0.9071 25197TIP3 OH240695 1.671 5.399 13.600 -0.2717 -0.2507 0.8873 25197TIP3 H140696 1.645 5.323 13.652 0.0346 -1.7904 -1.1149 25197TIP3 H240697 1.766 5.401 13.606 -0.1578 -1.0217 -0.3313 25198TIP3 OH240698 1.833 6.892 12.807 -0.0768 0.0348 -0.0920 25198TIP3 H140699 1.741 6.890 12.834 -0.3873 0.5287 -1.0646 25198TIP3 H240700 1.872 6.815 12.847 -0.7312 0.2341 0.9612 25199TIP3 OH240701 0.687 8.679 12.941 -0.1777 -0.3308 0.1632 25199TIP3 H140702 0.673 8.629 13.021 0.7416 -0.3934 0.2898 25199TIP3 H240703 0.781 8.692 12.936 -0.3745 1.5246 0.2252 25200TIP3 OH240704 2.899 3.272 12.275 -0.2555 0.3130 -0.1894 25200TIP3 H140705 2.853 3.266 12.191 0.3007 0.0658 -0.4795 25200TIP3 H240706 2.870 3.355 12.312 -1.3603 -0.0919 -0.1177 25201TIP3 OH240707 2.828 10.954 10.397 0.2199 -0.0480 0.2139 25201TIP3 H140708 2.778 10.878 10.367 -0.7604 1.3303 -1.9814 25201TIP3 H240709 2.914 10.944 10.356 -0.2195 0.4560 -0.8714 25202TIP3 OH240710 7.764 9.265 1.447 -0.2125 -0.4696 0.3552 25202TIP3 H140711 7.675 9.254 1.413 0.1621 -0.8687 -0.5339 25202TIP3 H240712 7.801 9.336 1.394 0.3845 -1.0997 -0.0905 25203TIP3 OH240713 0.524 0.017 9.059 0.0578 -0.0181 -0.3352 25203TIP3 H140714 0.503 12.196 9.103 -0.8397 0.5737 0.3733 25203TIP3 H240715 0.617 0.009 9.037 0.1387 -0.9658 0.2839 25204TIP3 OH240716 5.497 6.657 1.909 -0.0554 0.6310 -0.2294 25204TIP3 H140717 5.486 6.562 1.913 1.1032 0.4774 -0.3716 25204TIP3 H240718 5.516 6.683 1.999 -0.9149 0.8087 -0.0935 25205TIP3 OH240719 8.356 8.857 11.719 -0.0900 0.0386 -0.2492 25205TIP3 H140720 8.349 8.927 11.655 -2.0872 -0.0038 -0.1422 25205TIP3 H240721 8.266 8.839 11.745 0.1253 -3.4565 -1.2567 25206TIP3 OH240722 2.439 11.749 12.840 0.2361 0.0646 0.2707 25206TIP3 H140723 2.489 11.831 12.830 -0.2814 0.2695 -0.7395 25206TIP3 H240724 2.480 11.705 12.914 1.3014 0.6823 0.0669 25207TIP3 OH240725 3.640 2.993 1.517 -0.5940 0.0195 0.4557 25207TIP3 H140726 3.651 2.940 1.438 -2.3145 -0.8669 0.7582 25207TIP3 H240727 3.575 3.059 1.493 -0.9294 -0.0894 1.0357 25208TIP3 OH240728 3.410 1.536 4.733 0.0860 -0.4833 -0.4894 25208TIP3 H140729 3.502 1.514 4.715 0.7597 1.0997 0.7279 25208TIP3 H240730 3.380 1.580 4.654 0.1517 -1.5530 -1.1362 25209TIP3 OH240731 5.379 4.586 3.333 -0.3435 -0.0578 0.4298 25209TIP3 H140732 5.441 4.586 3.259 -1.4610 1.0709 -0.5598 25209TIP3 H240733 5.434 4.578 3.410 0.9913 0.2090 -0.4532 25210TIP3 OH240734 3.269 0.730 11.539 0.4255 0.3810 0.0545 25210TIP3 H140735 3.252 0.797 11.473 1.2803 0.0296 -0.5307 25210TIP3 H240736 3.184 0.716 11.581 0.3412 2.2254 0.5776 25211TIP3 OH240737 7.087 4.902 4.628 0.1778 -0.1067 -0.3682 25211TIP3 H140738 7.067 4.809 4.638 0.8901 -0.0803 1.8835 25211TIP3 H240739 7.012 4.947 4.665 0.5079 0.1797 -0.0428 25212TIP3 OH240740 9.216 8.324 1.782 -0.0159 -0.1876 0.6177 25212TIP3 H140741 9.275 8.264 1.827 0.6963 0.1686 0.1750 25212TIP3 H240742 9.144 8.268 1.751 1.1905 -1.0341 -0.7582 25213TIP3 OH240743 8.358 8.784 4.257 0.4879 -0.1853 0.1891 25213TIP3 H140744 8.400 8.803 4.340 0.1112 -1.2699 0.6549 25213TIP3 H240745 8.307 8.862 4.236 -0.4435 -0.3686 1.6432 25214TIP3 OH240746 3.279 11.450 10.969 0.4129 0.3599 -0.3223 25214TIP3 H140747 3.336 11.418 11.038 -1.2656 -0.7503 0.6020 25214TIP3 H240748 3.226 11.375 10.944 -0.1859 1.1770 -1.6426 25215TIP3 OH240749 1.523 3.653 13.891 0.1323 -0.0671 0.7129 25215TIP3 H140750 1.517 3.587 13.822 0.6123 1.8421 -1.2785 25215TIP3 H240751 1.432 3.671 13.915 -0.2388 1.1256 -1.3954 25216TIP3 OH240752 3.704 12.155 9.856 0.3368 0.5644 0.7717 25216TIP3 H140753 3.611 12.134 9.843 0.2328 1.2788 0.2862 25216TIP3 H240754 3.706 12.208 9.935 0.2832 0.8485 0.5841 25217TIP3 OH240755 1.304 10.465 11.560 -0.1330 -0.1213 0.4739 25217TIP3 H140756 1.265 10.551 11.545 -0.9215 -0.7076 -0.9996 25217TIP3 H240757 1.363 10.452 11.485 0.7191 -0.4756 1.1822 25218TIP3 OH240758 1.355 7.144 11.498 0.4098 0.2766 0.0375 25218TIP3 H140759 1.431 7.202 11.502 -1.1276 2.4379 -0.2746 25218TIP3 H240760 1.367 7.094 11.418 2.0817 -0.3087 0.6256 25219TIP3 OH240761 10.238 8.889 0.590 -0.0569 0.2326 -0.1149 25219TIP3 H140762 10.317 8.851 0.627 -0.2071 0.4930 0.4984 25219TIP3 H240763 10.206 8.948 0.659 -1.5758 -0.9475 0.2538 25220TIP3 OH240764 0.944 3.019 10.643 -0.2529 -0.7337 -0.8781 25220TIP3 H140765 0.995 3.090 10.603 0.1847 -0.4832 0.0891 25220TIP3 H240766 0.862 3.061 10.669 -0.0171 -0.5887 -0.3576 25221TIP3 OH240767 9.519 11.646 13.899 0.1739 0.2442 0.3509 25221TIP3 H140768 9.446 11.584 13.898 0.8987 -0.6298 -0.0948 25221TIP3 H240769 9.508 11.694 13.981 -0.1379 -0.8110 0.9538 25222TIP3 OH240770 1.201 3.710 2.031 1.1342 0.1034 -0.0094 25222TIP3 H140771 1.161 3.750 1.955 -0.4172 -1.4335 -0.0570 25222TIP3 H240772 1.159 3.751 2.106 0.2496 -0.7002 -0.0478 25223TIP3 OH240773 5.782 3.372 3.676 0.3367 -0.2923 0.2721 25223TIP3 H140774 5.763 3.326 3.594 -0.2880 -0.1973 0.3592 25223TIP3 H240775 5.696 3.388 3.715 0.6307 -0.3766 0.9687 25224TIP3 OH240776 2.811 2.086 0.582 0.0232 0.3816 -0.7667 25224TIP3 H140777 2.810 1.991 0.594 -0.0386 0.5513 0.8433 25224TIP3 H240778 2.738 2.117 0.637 1.6337 1.5493 0.8059 25225TIP3 OH240779 11.796 8.374 1.942 -0.0839 0.1117 -0.2169 25225TIP3 H140780 11.884 8.411 1.930 -0.1719 0.5563 0.5022 25225TIP3 H240781 11.810 8.297 1.997 0.1696 -1.2845 -2.1357 25226TIP3 OH240782 1.338 0.625 13.830 -0.4828 -0.5225 -0.6940 25226TIP3 H140783 1.320 0.550 13.887 -0.0534 0.1810 0.3978 25226TIP3 H240784 1.359 0.697 13.890 -2.8256 1.0443 -1.5922 25227TIP3 OH240785 10.746 3.230 2.645 0.0948 -0.2061 -0.4958 25227TIP3 H140786 10.764 3.139 2.666 0.2165 -0.3372 -1.1712 25227TIP3 H240787 10.817 3.256 2.587 -0.8210 -0.1538 -1.6134 25228TIP3 OH240788 1.875 7.782 0.599 0.4878 -0.2989 -0.3021 25228TIP3 H140789 1.800 7.840 0.610 -0.9876 -2.2132 0.2662 25228TIP3 H240790 1.892 7.747 0.686 2.6769 0.7632 -0.2296 25229TIP3 OH240791 1.015 7.239 0.354 0.1319 -0.0773 -0.1556 25229TIP3 H140792 1.064 7.246 0.272 -1.4503 0.8189 -1.0968 25229TIP3 H240793 0.975 7.152 0.351 -0.0380 0.0080 -0.4188 25230TIP3 OH240794 5.284 4.867 10.035 0.2786 -0.5703 0.1138 25230TIP3 H140795 5.295 4.962 10.039 3.1784 -0.7791 -0.5247 25230TIP3 H240796 5.258 4.842 10.123 0.0090 0.7785 0.4368 25231TIP3 OH240797 0.511 2.618 10.069 -0.7872 -0.0428 -0.0708 25231TIP3 H140798 0.513 2.713 10.058 2.3152 -0.0347 -0.3715 25231TIP3 H240799 0.557 2.603 10.152 -4.2449 -1.2304 1.8375 25232TIP3 OH240800 1.599 12.155 12.250 0.4891 0.3091 -0.2847 25232TIP3 H140801 1.620 12.144 12.157 -0.0926 -2.0051 -0.2179 25232TIP3 H240802 1.639 12.079 12.292 -2.1083 -0.5528 0.8286 25233TIP3 OH240803 9.684 4.071 13.833 -0.1332 0.0366 0.4136 25233TIP3 H140804 9.775 4.101 13.822 -0.0390 -0.5897 -0.7715 25233TIP3 H240805 9.649 4.071 13.744 -0.9177 -0.8764 0.7098 25234TIP3 OH240806 0.856 0.652 9.832 -0.5188 0.4471 0.3967 25234TIP3 H140807 0.793 0.703 9.882 -0.5587 0.1767 0.6240 25234TIP3 H240808 0.940 0.667 9.875 -0.4240 0.8019 0.0983 25235TIP3 OH240809 0.779 3.682 12.107 0.1191 0.6251 -0.6268 25235TIP3 H140810 0.855 3.710 12.157 -0.5599 0.2211 0.6907 25235TIP3 H240811 0.709 3.742 12.135 -1.2297 -1.8439 1.8564 25236TIP3 OH240812 1.502 2.588 1.663 -0.1862 0.4042 -0.3183 25236TIP3 H140813 1.415 2.571 1.699 -1.2150 1.0865 -2.3307 25236TIP3 H240814 1.531 2.667 1.707 -1.8915 1.8683 -1.6620 25237TIP3 OH240815 3.540 8.404 13.961 -0.2683 0.3590 -0.4769 25237TIP3 H140816 3.628 8.397 13.923 -0.3694 0.3409 -0.7137 25237TIP3 H240817 3.506 8.314 13.959 0.0234 0.2226 0.3928 25238TIP3 OH240818 4.089 10.251 13.964 -0.0847 -0.5261 0.3036 25238TIP3 H140819 4.134 10.253 13.880 -1.0476 -0.0823 -0.2241 25238TIP3 H240820 4.001 10.217 13.944 0.4369 -2.8457 1.5387 25239TIP3 OH240821 1.018 9.890 12.320 0.0052 0.0809 -0.6561 25239TIP3 H140822 0.938 9.842 12.342 -0.2156 0.6191 -0.2537 25239TIP3 H240823 1.028 9.877 12.226 0.8847 -2.1308 -0.3218 25240TIP3 OH240824 10.389 10.044 0.557 0.2416 0.5213 0.1990 25240TIP3 H140825 10.459 10.058 0.494 1.2382 0.6149 1.2803 25240TIP3 H240826 10.432 10.049 0.642 -0.7498 -1.2691 0.8644 25241TIP3 OH240827 5.431 10.103 2.798 -0.1722 0.9312 0.0499 25241TIP3 H140828 5.361 10.047 2.765 -2.7386 2.3928 2.6241 25241TIP3 H240829 5.489 10.043 2.846 0.1218 -0.1992 -1.6042 25242TIP3 OH240830 2.683 1.392 5.737 -0.2151 0.2782 0.1753 25242TIP3 H140831 2.690 1.422 5.828 1.5053 0.0689 0.1481 25242TIP3 H240832 2.769 1.412 5.699 -0.8014 0.0614 -1.3165 25243TIP3 OH240833 5.179 0.750 1.021 0.5709 0.4322 -0.4243 25243TIP3 H140834 5.110 0.690 0.993 -0.2597 -0.0941 2.3965 25243TIP3 H240835 5.233 0.763 0.943 -1.4458 -0.8654 -2.1592 25244TIP3 OH240836 11.675 10.219 11.593 0.0427 -0.4366 -0.4985 25244TIP3 H140837 11.623 10.297 11.573 0.6417 0.4324 1.1052 25244TIP3 H240838 11.763 10.253 11.610 0.2644 -1.4278 0.4299 25245TIP3 OH240839 4.590 4.404 10.097 -0.0517 0.0937 0.7388 25245TIP3 H140840 4.627 4.482 10.055 1.1230 -0.1861 1.1943 25245TIP3 H240841 4.618 4.331 10.042 0.6811 -0.1838 1.4552 25246TIP3 OH240842 10.947 11.858 3.686 -0.7539 0.3859 0.0210 25246TIP3 H140843 10.960 11.949 3.712 -1.7249 0.6618 -0.4171 25246TIP3 H240844 11.020 11.839 3.628 -0.1607 0.6644 0.6665 25247TIP3 OH240845 9.690 8.640 1.803 -0.2607 -0.1944 -0.2023 25247TIP3 H140846 9.777 8.633 1.764 -0.3891 -0.9209 -0.3878 25247TIP3 H240847 9.636 8.582 1.750 -0.5743 -0.7125 0.6598 25248TIP3 OH240848 5.742 6.198 12.615 0.1315 -0.1011 0.5504 25248TIP3 H140849 5.817 6.150 12.650 0.1136 0.3600 1.2408 25248TIP3 H240850 5.777 6.246 12.540 -0.1376 -2.2077 -1.0082 25249TIP3 OH240851 11.110 6.389 1.833 -0.3961 0.1143 0.5054 25249TIP3 H140852 11.052 6.388 1.757 0.7954 0.3886 -0.4503 25249TIP3 H240853 11.153 6.304 1.832 -0.3704 0.1213 0.8699 25250TIP3 OH240854 8.506 5.302 11.696 0.1862 0.5287 -0.0004 25250TIP3 H140855 8.460 5.382 11.672 -1.5104 -0.3322 0.1882 25250TIP3 H240856 8.524 5.258 11.612 2.2330 1.6255 -0.1993 25251TIP3 OH240857 11.762 3.867 11.131 -0.4007 -0.1130 0.8836 25251TIP3 H140858 11.852 3.859 11.164 0.0528 0.3234 -0.1930 25251TIP3 H240859 11.709 3.879 11.209 0.6094 0.6608 1.4812 25252TIP3 OH240860 8.800 10.520 2.468 0.2448 -0.6886 0.2945 25252TIP3 H140861 8.733 10.492 2.406 0.9482 -1.5344 -0.1063 25252TIP3 H240862 8.796 10.616 2.466 -2.4030 -0.6894 1.9023 25253TIP3 OH240863 1.982 8.883 13.447 0.0278 0.9172 -0.3538 25253TIP3 H140864 2.030 8.821 13.392 0.9518 1.2246 0.0865 25253TIP3 H240865 1.892 8.881 13.413 -0.1535 -1.2069 0.1176 25254TIP3 OH240866 6.047 1.276 1.631 -0.3716 0.7780 0.0579 25254TIP3 H140867 6.003 1.320 1.703 -2.0807 0.4066 -0.7063 25254TIP3 H240868 6.035 1.183 1.648 0.8829 0.6416 0.2723 25255TIP3 OH240869 6.860 3.421 11.233 -0.1244 -0.0664 -0.2058 25255TIP3 H140870 6.772 3.458 11.237 0.1426 0.7387 -1.1196 25255TIP3 H240871 6.890 3.418 11.324 0.1151 2.7268 -0.1054 25256TIP3 OH240872 6.686 10.968 13.660 -0.0451 0.1473 -0.4043 25256TIP3 H140873 6.646 10.993 13.577 -0.7166 0.7828 0.1094 25256TIP3 H240874 6.773 11.007 13.657 -0.4818 1.1323 -0.3221 25257TIP3 OH240875 5.431 9.646 10.742 -0.0550 -0.5050 0.0619 25257TIP3 H140876 5.392 9.730 10.764 0.8597 -0.0137 -0.1154 25257TIP3 H240877 5.430 9.596 10.824 0.1776 0.0063 0.3787 25258TIP3 OH240878 0.010 5.160 11.537 -0.5239 -0.4378 -0.0663 25258TIP3 H140879 12.206 5.136 11.603 -0.4515 0.6057 0.3925 25258TIP3 H240880 12.240 5.117 11.457 -1.1817 -0.8485 0.3989 25259TIP3 OH240881 11.039 11.069 4.831 -0.0552 0.0963 -0.1685 25259TIP3 H140882 10.999 11.034 4.752 0.4337 -0.0929 -0.3344 25259TIP3 H240883 10.969 11.069 4.896 0.0497 -1.6605 -0.0219 25260TIP3 OH240884 4.601 6.820 2.363 -0.1916 -0.3450 -0.2015 25260TIP3 H140885 4.551 6.900 2.350 0.2541 -0.1097 -0.5048 25260TIP3 H240886 4.693 6.848 2.356 -0.0198 -0.7872 0.2189 25261TIP3 OH240887 8.306 9.368 10.726 -0.1577 0.5640 0.0666 25261TIP3 H140888 8.385 9.422 10.729 -1.1024 2.0272 -0.2239 25261TIP3 H240889 8.249 9.414 10.665 -1.2511 -0.4414 0.3067 25262TIP3 OH240890 0.258 6.877 12.337 0.1137 -0.1087 -0.0657 25262TIP3 H140891 0.229 6.952 12.389 -1.0411 1.1013 -2.2815 25262TIP3 H240892 0.178 6.845 12.296 1.0416 -0.5156 -1.6367 25263TIP3 OH240893 2.284 9.868 13.655 -0.1770 0.5944 0.6512 25263TIP3 H140894 2.196 9.831 13.666 0.1447 0.1016 1.7271 25263TIP3 H240895 2.309 9.843 13.566 -0.5882 -0.4637 0.8116 25264TIP3 OH240896 3.488 10.236 1.492 -0.3741 -0.4755 0.1925 25264TIP3 H140897 3.553 10.188 1.441 1.1924 -0.4480 2.0430 25264TIP3 H240898 3.491 10.325 1.457 1.1808 -0.2860 0.7395 25265TIP3 OH240899 3.910 2.419 1.367 0.3892 -0.0697 -0.8027 25265TIP3 H140900 3.995 2.437 1.406 -0.1793 -0.0219 0.4430 25265TIP3 H240901 3.894 2.494 1.309 0.9961 0.1312 -0.7116 25266TIP3 OH240902 0.355 12.152 10.396 -0.0728 0.4723 0.1208 25266TIP3 H140903 0.264 12.142 10.425 -0.2042 2.3783 0.5123 25266TIP3 H240904 0.349 12.155 10.301 -0.4827 0.9092 0.1514 25267TIP3 OH240905 6.458 5.205 0.027 0.8922 -0.4628 -0.0408 25267TIP3 H140906 6.524 5.227 0.093 0.4895 1.0388 -0.1061 25267TIP3 H240907 6.504 5.210 14.177 0.6637 0.8752 -0.1101 25268TIP3 OH240908 4.117 2.315 12.850 1.0094 -0.0889 -0.3977 25268TIP3 H140909 4.154 2.301 12.763 0.2209 0.4489 -0.8334 25268TIP3 H240910 4.076 2.231 12.872 -1.2716 0.5664 -1.8016 25269TIP3 OH240911 7.260 11.963 0.507 -0.0101 -0.3094 -0.3444 25269TIP3 H140912 7.165 11.955 0.502 -0.0009 -1.7731 1.0561 25269TIP3 H240913 7.291 11.933 0.421 -0.8262 1.6789 -1.3984 25270TIP3 OH240914 1.927 5.417 1.491 -0.2039 -0.1960 0.4104 25270TIP3 H140915 2.009 5.437 1.537 -0.8727 0.7521 1.2182 25270TIP3 H240916 1.868 5.488 1.515 -0.3464 0.8480 -2.5993 25271TIP3 OH240917 2.105 3.857 11.350 -0.4250 -0.4441 0.1118 25271TIP3 H140918 2.044 3.822 11.415 0.8988 0.0110 1.6712 25271TIP3 H240919 2.058 3.929 11.309 -1.3792 -0.9049 0.3583 25272TIP3 OH240920 1.896 2.464 5.757 -0.2919 -0.5427 0.4736 25272TIP3 H140921 1.946 2.542 5.736 0.6914 -0.7926 1.7937 25272TIP3 H240922 1.926 2.398 5.694 -1.2243 0.1382 -0.7320 25273TIP3 OH240923 1.722 9.937 1.848 -0.2050 -0.1887 -0.3651 25273TIP3 H140924 1.647 9.995 1.843 -0.1909 -0.2045 -0.7896 25273TIP3 H240925 1.766 9.961 1.930 -0.3442 0.2174 -0.4080 25274TIP3 OH240926 8.429 1.686 1.014 -0.1102 -0.0659 -0.1419 25274TIP3 H140927 8.483 1.663 1.089 -1.2716 -1.4543 0.3064 25274TIP3 H240928 8.370 1.754 1.047 1.9847 2.3131 -0.9320 25275TIP3 OH240929 8.975 11.495 5.653 -0.3566 0.8880 -0.5771 25275TIP3 H140930 8.904 11.554 5.678 -0.9601 0.2291 -0.6735 25275TIP3 H240931 8.961 11.479 5.559 1.0211 2.1953 -1.0474 25276TIP3 OH240932 1.105 7.976 1.831 0.1158 0.1893 0.8063 25276TIP3 H140933 1.144 7.998 1.746 2.9610 -1.8969 1.4217 25276TIP3 H240934 1.011 7.980 1.816 0.5136 0.3683 -2.2954 25277TIP3 OH240935 7.074 2.806 13.959 0.1257 -0.5723 -0.7567 25277TIP3 H140936 7.124 2.758 13.893 -0.9765 -0.3268 -1.8181 25277TIP3 H240937 7.138 2.832 14.025 1.9887 2.0829 -3.3821 25278TIP3 OH240938 5.444 8.861 4.043 0.0630 0.0680 0.5916 25278TIP3 H140939 5.400 8.823 4.118 -0.0657 -0.4125 0.2751 25278TIP3 H240940 5.446 8.955 4.061 -0.5209 0.0229 0.9031 25279TIP3 OH240941 7.601 0.233 3.483 -0.2862 -0.2051 -0.0151 25279TIP3 H140942 7.618 0.197 3.570 -1.0663 1.3153 0.8076 25279TIP3 H240943 7.655 0.312 3.478 -0.6661 0.0234 -0.7083 25280TIP3 OH240944 1.469 10.460 10.060 0.1408 0.1986 1.2361 25280TIP3 H140945 1.406 10.441 10.130 0.5707 -0.5242 1.4365 25280TIP3 H240946 1.421 10.445 9.979 0.0351 -0.2984 1.3894 25281TIP3 OH240947 5.849 1.138 2.369 0.5927 0.2267 0.4170 25281TIP3 H140948 5.862 1.048 2.340 -1.5114 0.1318 -0.4259 25281TIP3 H240949 5.814 1.183 2.292 -1.4905 0.9216 1.6892 25282TIP3 OH240950 0.149 9.015 2.775 0.4163 -0.7120 0.0105 25282TIP3 H140951 0.144 8.938 2.831 -1.6531 -0.6686 -0.0557 25282TIP3 H240952 0.097 8.992 2.698 2.1075 -0.2762 -1.3148 25283TIP3 OH240953 2.932 11.359 4.038 0.5320 -0.4904 0.3314 25283TIP3 H140954 2.968 11.440 4.074 -1.5581 0.2638 0.9196 25283TIP3 H240955 3.000 11.326 3.980 1.2441 2.0007 -0.3955 25284TIP3 OH240956 9.446 5.714 12.906 0.2733 0.2579 0.2836 25284TIP3 H140957 9.434 5.627 12.943 -1.5694 -0.0271 -0.8685 25284TIP3 H240958 9.371 5.765 12.938 -0.4395 0.4739 -1.5852 25285TIP3 OH240959 7.428 5.968 13.992 -0.0901 -0.6236 0.1521 25285TIP3 H140960 7.495 5.909 14.027 1.3097 0.0970 -1.1870 25285TIP3 H240961 7.467 6.056 14.000 -1.0780 -0.1439 -0.1827 25286TIP3 OH240962 3.354 8.899 9.963 0.1084 -0.3014 -0.6249 25286TIP3 H140963 3.376 8.992 9.972 -0.5655 -0.0336 -1.5871 25286TIP3 H240964 3.282 8.885 10.024 0.1777 -0.1848 -0.5157 25287TIP3 OH240965 3.738 3.718 13.411 0.1639 -0.2781 -0.5876 25287TIP3 H140966 3.759 3.626 13.395 -1.2707 -0.4677 -1.6204 25287TIP3 H240967 3.647 3.716 13.440 0.4202 0.7526 0.3396 25288TIP3 OH240968 11.558 1.213 4.854 -0.4825 -0.8159 -0.4390 25288TIP3 H140969 11.637 1.202 4.907 -0.3285 -2.7630 -0.9684 25288TIP3 H240970 11.591 1.233 4.766 -0.6483 -0.0213 -0.3254 25289TIP3 OH240971 6.915 0.413 14.042 0.2457 0.0142 -0.0084 25289TIP3 H140972 6.856 0.479 14.005 0.5306 0.4419 0.2877 25289TIP3 H240973 7.001 0.434 14.004 0.2279 -0.5669 -0.3924 25290TIP3 OH240974 11.885 1.515 12.057 -0.1735 0.4392 -0.5366 25290TIP3 H140975 11.798 1.508 12.017 -0.2392 0.8269 -0.4622 25290TIP3 H240976 11.877 1.587 12.120 -0.1585 -0.3468 0.3906 25291TIP3 OH240977 7.569 10.715 3.051 0.2934 -0.0731 -0.0652 25291TIP3 H140978 7.583 10.789 2.992 -1.2338 0.5895 0.3514 25291TIP3 H240979 7.480 10.728 3.086 0.4328 -1.4723 0.9143 25292TIP3 OH240980 7.559 11.024 14.118 -0.7838 -0.2222 0.2358 25292TIP3 H140981 7.603 11.105 14.092 3.0636 -1.3069 2.5211 25292TIP3 H240982 7.568 10.966 14.042 0.1423 0.2116 0.0035 25293TIP3 OH240983 4.967 4.279 12.130 0.0620 -0.1041 0.4996 25293TIP3 H140984 4.981 4.313 12.042 -0.2220 -0.4634 0.3164 25293TIP3 H240985 4.990 4.353 12.187 0.2379 0.1329 0.1290 25294TIP3 OH240986 11.597 7.356 1.858 0.5585 -0.3429 -0.5022 25294TIP3 H140987 11.689 7.358 1.886 1.1936 0.7998 -2.4494 25294TIP3 H240988 11.578 7.263 1.846 0.9129 -0.7154 1.4366 25295TIP3 OH240989 5.645 6.618 4.161 -0.6076 0.3168 0.1242 25295TIP3 H140990 5.646 6.604 4.256 -2.0101 0.7050 0.2246 25295TIP3 H240991 5.714 6.561 4.127 1.3237 1.6559 1.5388 25296TIP3 OH240992 5.341 0.098 0.536 -0.1738 0.2617 0.1943 25296TIP3 H140993 5.388 0.037 0.478 2.2467 1.3156 0.8879 25296TIP3 H240994 5.357 0.184 0.497 -1.7748 0.6630 0.3694 25297TIP3 OH240995 9.653 0.705 3.511 0.2148 -0.6497 -0.5934 25297TIP3 H140996 9.595 0.638 3.473 -0.7905 0.1168 -0.4680 25297TIP3 H240997 9.648 0.688 3.605 -1.6664 0.8007 -0.3687 25298TIP3 OH240998 7.119 4.785 10.700 0.4513 -0.7150 0.3111 25298TIP3 H140999 7.192 4.847 10.693 -0.5468 0.4373 -0.3225 25298TIP3 H241000 7.061 4.823 10.766 -0.3645 -0.7416 -0.3651 25299TIP3 OH241001 2.413 8.240 10.048 -0.1050 0.0630 0.3257 25299TIP3 H141002 2.426 8.170 9.984 -0.4117 -0.4105 0.7812 25299TIP3 H241003 2.389 8.196 10.129 -0.5729 0.7077 0.5491 25300TIP3 OH241004 6.384 8.812 0.736 -0.4117 -0.2524 0.1186 25300TIP3 H141005 6.369 8.903 0.760 -1.3292 -0.3304 -0.0993 25300TIP3 H241006 6.300 8.769 0.753 0.2075 -1.2036 0.8706 25301TIP3 OH241007 0.881 3.426 11.791 -0.3607 -0.0075 0.6282 25301TIP3 H141008 0.959 3.453 11.742 0.2269 -0.6724 1.1736 25301TIP3 H241009 0.914 3.367 11.858 -1.0391 1.4864 2.3590 25302TIP3 OH241010 7.671 9.672 9.476 0.1085 -0.2851 0.2266 25302TIP3 H141011 7.687 9.749 9.530 0.3190 -0.8114 0.9419 25302TIP3 H241012 7.710 9.693 9.391 2.1270 -0.4133 1.0593 25303TIP3 OH241013 2.977 4.146 10.491 -0.5113 0.2587 0.3962 25303TIP3 H141014 3.005 4.154 10.582 -3.4389 1.1503 1.3404 25303TIP3 H241015 2.988 4.233 10.454 -1.2481 0.4216 0.5463 25304TIP3 OH241016 7.512 9.500 1.721 -0.5871 -0.2810 -0.3953 25304TIP3 H141017 7.446 9.551 1.676 -1.1854 -0.1517 0.6065 25304TIP3 H241018 7.463 9.431 1.766 -0.0185 -0.3555 0.1273 25305TIP3 OH241019 7.856 6.815 11.830 0.5803 0.1651 0.0482 25305TIP3 H141020 7.876 6.904 11.858 1.2440 0.2321 -0.6021 25305TIP3 H241021 7.879 6.814 11.737 -0.1853 -0.4573 -0.1441 25306TIP3 OH241022 2.487 8.416 13.356 0.1311 -0.2276 0.5471 25306TIP3 H141023 2.412 8.457 13.313 0.5140 0.4919 0.5460 25306TIP3 H241024 2.477 8.322 13.339 1.7404 0.1403 -3.6405 25307TIP3 OH241025 8.398 2.342 10.443 0.4065 0.2664 -0.1456 25307TIP3 H141026 8.487 2.376 10.456 1.4788 -2.1564 -0.5256 25307TIP3 H241027 8.390 2.333 10.348 0.3033 -0.7868 -0.0483 25308TIP3 OH241028 9.800 4.907 4.448 -0.1658 0.3585 0.1522 25308TIP3 H141029 9.888 4.921 4.413 -0.8936 -0.0210 -1.9723 25308TIP3 H241030 9.813 4.900 4.542 2.1222 -0.0015 -0.1275 25309TIP3 OH241031 5.778 2.712 13.597 -0.1787 0.5698 0.1571 25309TIP3 H141032 5.733 2.714 13.512 -0.5709 0.3052 0.3534 25309TIP3 H241033 5.849 2.775 13.588 -1.0100 1.5144 0.0742 25310TIP3 OH241034 8.726 7.890 3.954 0.0081 -0.2006 0.1138 25310TIP3 H141035 8.732 7.849 4.040 0.5328 0.4210 0.3797 25310TIP3 H241036 8.632 7.888 3.933 -0.0622 -0.8392 0.4511 25311TIP3 OH241037 7.598 1.932 1.867 -0.1095 0.0548 -0.5126 25311TIP3 H141038 7.603 1.846 1.825 -3.9268 -0.5463 -0.0713 25311TIP3 H241039 7.607 1.914 1.960 1.0218 0.4479 -0.5264 25312TIP3 OH241040 1.120 7.626 1.625 0.3399 0.5204 -0.0914 25312TIP3 H141041 1.095 7.589 1.540 -0.4561 -2.2268 1.2358 25312TIP3 H241042 1.195 7.682 1.605 0.0007 0.2047 -2.6213 25313TIP3 OH241043 1.314 2.690 5.424 0.7538 -0.1562 -0.0059 25313TIP3 H141044 1.327 2.714 5.516 -0.7170 0.7167 0.0041 25313TIP3 H241045 1.274 2.767 5.384 -1.7519 -1.6466 -0.5828 25314TIP3 OH241046 11.968 0.908 13.697 -0.8991 0.3873 -0.2258 25314TIP3 H141047 11.932 0.886 13.782 1.4841 0.8640 0.9982 25314TIP3 H241048 12.063 0.897 13.707 -0.1468 4.1571 -1.6216 25315TIP3 OH241049 8.582 1.782 10.610 -0.7349 0.0643 -0.4276 25315TIP3 H141050 8.494 1.795 10.645 -0.6867 0.3095 -0.3916 25315TIP3 H241051 8.596 1.688 10.612 -0.1547 0.1654 1.6126 25316TIP3 OH241052 1.792 9.991 12.976 -0.0793 0.6108 0.1811 25316TIP3 H141053 1.780 9.896 12.976 1.6453 0.3435 2.0142 25316TIP3 H241054 1.719 10.025 13.029 -0.8660 0.3623 -0.7255 25317TIP3 OH241055 11.648 5.974 0.118 -0.1192 -0.3616 -0.1965 25317TIP3 H141056 11.558 5.986 0.147 -0.1231 0.7403 -0.6208 25317TIP3 H241057 11.700 5.977 0.199 -0.6069 -3.4818 0.3852 25318TIP3 OH241058 2.183 4.275 2.239 -0.1662 -0.3383 -0.0512 25318TIP3 H141059 2.276 4.281 2.215 -0.4959 1.9681 -0.9840 25318TIP3 H241060 2.137 4.293 2.157 -1.4228 0.2453 0.7660 25319TIP3 OH241061 7.211 2.916 11.815 -0.2199 -0.3771 0.6027 25319TIP3 H141062 7.270 2.910 11.740 -1.3964 0.5152 -0.4520 25319TIP3 H241063 7.193 2.825 11.839 -0.6798 -0.7277 -0.9381 25320TIP3 OH241064 5.864 7.567 0.304 0.1790 0.2175 0.2916 25320TIP3 H141065 5.900 7.488 0.346 -0.1681 -1.0154 -1.6157 25320TIP3 H241066 5.917 7.578 0.226 -2.8727 -1.1804 -2.1976 25321TIP3 OH241067 10.573 6.611 10.368 0.0718 0.5258 -0.6373 25321TIP3 H141068 10.603 6.536 10.316 -0.7983 -0.1629 -0.1636 25321TIP3 H241069 10.507 6.574 10.427 0.4665 1.4486 0.3997 25322TIP3 OH241070 2.923 0.743 12.139 0.5159 -0.0203 -0.1840 25322TIP3 H141071 3.007 0.705 12.113 -0.0659 -2.3946 1.0333 25322TIP3 H241072 2.863 0.668 12.140 -0.7579 0.9123 2.3625 25323TIP3 OH241073 3.256 8.821 13.946 -0.3263 -0.0488 -0.2515 25323TIP3 H141074 3.302 8.875 13.882 -0.1485 1.5302 1.1566 25323TIP3 H241075 3.294 8.733 13.934 0.0601 0.3056 -1.9344 25324TIP3 OH241076 3.581 9.944 13.567 -0.1174 -0.2769 -0.2156 25324TIP3 H141077 3.640 9.919 13.496 -1.1848 1.4942 -1.8130 25324TIP3 H241078 3.493 9.927 13.532 -0.6643 -2.0896 1.7987 25325TIP3 OH241079 1.464 1.083 1.757 -0.0768 0.3049 0.3962 25325TIP3 H141080 1.397 1.146 1.782 -0.7391 0.6110 -1.9467 25325TIP3 H241081 1.545 1.116 1.797 -0.5811 2.1492 -0.0553 25326TIP3 OH241082 8.064 0.568 10.851 0.5166 0.4506 -0.4267 25326TIP3 H141083 8.108 0.550 10.934 -1.7369 0.1813 0.7831 25326TIP3 H241084 8.015 0.649 10.867 -1.8042 -0.8201 -0.6409 25327TIP3 OH241085 4.320 0.801 9.117 -0.3122 0.3204 0.5886 25327TIP3 H141086 4.260 0.732 9.090 -1.7230 1.6099 0.2394 25327TIP3 H241087 4.380 0.811 9.043 -0.3884 -0.2298 0.4516 25328TIP3 OH241088 10.091 0.338 12.966 0.2135 -0.1358 0.2354 25328TIP3 H141089 10.131 0.259 12.929 0.4412 -0.5525 1.3327 25328TIP3 H241090 10.165 0.396 12.983 0.1749 -0.1943 0.6064 25329TIP3 OH241091 10.392 2.813 4.453 -0.6463 -0.5469 0.0013 25329TIP3 H141092 10.391 2.719 4.437 -0.8950 -0.2050 -2.4411 25329TIP3 H241093 10.485 2.836 4.455 -0.5950 -0.7186 -0.3470 25330TIP3 OH241094 9.776 10.843 13.432 -0.4644 -0.2934 0.1960 25330TIP3 H141095 9.731 10.764 13.402 0.4056 -0.6512 -0.2166 25330TIP3 H241096 9.854 10.811 13.477 -0.6451 0.3067 0.9600 25331TIP3 OH241097 5.777 2.071 3.889 -0.4181 -0.4928 -0.4874 25331TIP3 H141098 5.779 2.032 3.801 -1.7480 -0.1827 -0.6806 25331TIP3 H241099 5.816 2.005 3.946 2.4876 0.1337 -1.5642 25332TIP3 OH241100 0.503 6.539 3.348 0.5876 0.5819 0.3838 25332TIP3 H141101 0.473 6.593 3.275 -1.3226 -0.9798 -0.0808 25332TIP3 H241102 0.500 6.449 3.314 1.5177 -0.0235 1.8089 25333TIP3 OH241103 9.686 6.317 0.220 0.4440 0.0053 0.0953 25333TIP3 H141104 9.660 6.354 0.304 -0.3130 0.9282 -0.5338 25333TIP3 H241105 9.647 6.374 0.154 -0.3112 -1.5729 -0.9112 25334TIP3 OH241106 12.133 6.557 3.618 -0.5469 0.7395 -0.4983 25334TIP3 H141107 12.139 6.646 3.584 0.3283 1.5329 1.5875 25334TIP3 H241108 12.101 6.567 3.707 0.0245 -0.9822 -0.0602 25335TIP3 OH241109 3.810 2.059 11.809 0.4076 -0.3393 0.0334 25335TIP3 H141110 3.872 1.994 11.841 0.3874 -0.9042 -1.0660 25335TIP3 H241111 3.864 2.135 11.786 0.9250 -1.3573 -2.3535 25336TIP3 OH241112 8.221 11.782 11.440 -0.5424 -0.6369 -0.0994 25336TIP3 H141113 8.162 11.854 11.462 0.1362 -0.8996 3.0019 25336TIP3 H241114 8.308 11.813 11.466 -0.0820 -2.1629 0.2967 25337TIP3 OH241115 2.609 11.662 10.031 0.0088 0.3215 -0.1038 25337TIP3 H141116 2.581 11.611 10.107 -0.8531 0.8051 -0.0827 25337TIP3 H241117 2.564 11.746 10.041 0.5600 0.6970 -0.7008 25338TIP3 OH241118 5.971 12.017 4.841 0.1673 -0.0155 0.1180 25338TIP3 H141119 5.939 12.058 4.921 -0.6959 -2.5185 1.1481 25338TIP3 H241120 6.050 12.067 4.818 0.2543 0.9729 2.3450 25339TIP3 OH241121 8.987 11.314 9.457 0.1384 0.0057 0.3867 25339TIP3 H141122 9.075 11.278 9.459 -0.2985 -1.0835 0.8204 25339TIP3 H241123 8.944 11.271 9.383 -0.7836 -1.3929 1.6785 25340TIP3 OH241124 7.611 5.714 9.356 -0.0324 -0.4422 0.5326 25340TIP3 H141125 7.529 5.759 9.377 0.4787 0.4239 0.7103 25340TIP3 H241126 7.621 5.724 9.262 -0.1629 -0.6145 0.4989 25341TIP3 OH241127 8.015 3.350 11.469 -0.0992 -0.2887 -0.2838 25341TIP3 H141128 8.105 3.373 11.448 -0.6639 0.5043 -2.0798 25341TIP3 H241129 8.003 3.262 11.433 -0.0358 -0.3991 -0.0341 25342TIP3 OH241130 4.614 11.694 0.535 0.1106 -0.5274 0.4137 25342TIP3 H141131 4.544 11.630 0.542 0.2101 -0.6662 0.1458 25342TIP3 H241132 4.604 11.731 0.447 0.1693 -0.3115 0.4964 25343TIP3 OH241133 10.456 8.814 9.453 -0.2115 -0.7833 -0.2963 25343TIP3 H141134 10.390 8.843 9.515 1.3031 1.5264 0.3704 25343TIP3 H241135 10.540 8.838 9.494 0.9125 -0.9819 -2.3384 25344TIP3 OH241136 8.931 7.378 0.089 -0.9176 -0.3394 -0.3378 25344TIP3 H141137 9.005 7.353 0.034 0.5750 1.3270 0.8021 25344TIP3 H241138 8.878 7.437 0.034 0.0423 0.5443 -0.3463 25345TIP3 OH241139 5.681 8.321 9.896 0.1422 0.6406 0.6951 25345TIP3 H141140 5.710 8.258 9.830 -1.7531 -0.0085 0.4404 25345TIP3 H241141 5.762 8.364 9.924 1.0770 0.6337 -1.7191 25346TIP3 OH241142 8.517 7.342 12.856 0.6990 -0.6408 -0.2305 25346TIP3 H141143 8.495 7.280 12.787 1.6471 0.8363 -1.9412 25346TIP3 H241144 8.566 7.411 12.812 1.7810 0.1383 2.0106 25347TIP3 OH241145 8.123 1.235 3.867 -0.1463 0.2793 0.4371 25347TIP3 H141146 8.120 1.288 3.788 0.0842 0.0805 0.2945 25347TIP3 H241147 8.205 1.186 3.861 -0.1113 0.2868 0.8131 25348TIP3 OH241148 10.762 4.911 4.404 -0.2711 -0.5092 -0.6031 25348TIP3 H141149 10.744 4.942 4.493 -3.8832 -1.5013 -0.8280 25348TIP3 H241150 10.847 4.868 4.410 0.4052 0.9653 1.9153 25349TIP3 OH241151 9.477 0.025 0.405 -0.2531 -0.0189 -0.3047 25349TIP3 H141152 9.553 0.068 0.365 -0.7241 -0.5208 -1.7797 25349TIP3 H241153 9.489 0.038 0.499 0.3226 2.1458 -0.6335 25350TIP3 OH241154 10.970 9.176 4.119 -0.1204 -0.2519 -0.5145 25350TIP3 H141155 10.906 9.223 4.172 1.2304 -0.0820 1.0124 25350TIP3 H241156 10.977 9.090 4.160 3.4786 0.9774 1.8966 25351TIP3 OH241157 9.558 1.097 9.038 0.3159 -0.3670 0.4929 25351TIP3 H141158 9.480 1.079 9.090 -0.2315 1.0022 0.1930 25351TIP3 H241159 9.573 1.017 8.988 -1.6882 -0.2376 -0.4136 25352TIP3 OH241160 10.198 3.905 0.587 0.4579 -0.3783 0.4133 25352TIP3 H141161 10.160 3.839 0.530 3.2686 0.1645 -2.4210 25352TIP3 H241162 10.145 3.983 0.573 -0.8984 -1.1216 1.2333 25353TIP3 OH241163 5.359 1.561 4.675 -0.3601 0.2003 0.0881 25353TIP3 H141164 5.371 1.467 4.690 -2.2376 -0.1175 -0.2003 25353TIP3 H241165 5.433 1.585 4.619 -0.9334 -1.5639 -1.5666 25354TIP3 OH241166 7.353 0.421 8.843 -0.1870 0.0881 0.4632 25354TIP3 H141167 7.444 0.433 8.816 0.5960 -0.5948 2.6164 25354TIP3 H241168 7.315 0.366 8.774 0.9301 0.6242 -0.6182 25355TIP3 OH241169 4.596 12.049 10.495 0.2233 -0.1225 0.0731 25355TIP3 H141170 4.610 12.143 10.484 0.4121 -0.0437 0.8715 25355TIP3 H241171 4.510 12.032 10.457 -0.0027 0.4578 0.3181 25356TIP3 OH241172 9.770 2.163 9.587 -0.0390 0.0693 0.2214 25356TIP3 H141173 9.778 2.099 9.516 -0.7279 0.4903 -0.2402 25356TIP3 H241174 9.815 2.241 9.555 2.2972 -0.6780 1.4420 25357TIP3 OH241175 5.913 6.771 0.599 -0.6519 -0.1575 0.0307 25357TIP3 H141176 5.861 6.695 0.625 0.4491 -0.1773 2.4561 25357TIP3 H241177 5.859 6.846 0.620 -0.1353 -0.2048 1.6555 25358TIP3 OH241178 5.737 2.180 10.958 -0.4271 -0.0238 -0.5100 25358TIP3 H141179 5.665 2.180 10.896 -0.1787 1.0151 -0.8240 25358TIP3 H241180 5.696 2.189 11.044 -0.6946 0.0376 -0.6448 25359TIP3 OH241181 9.800 5.959 13.824 -0.0870 0.4817 0.3770 25359TIP3 H141182 9.712 5.930 13.848 -0.3506 0.7793 -0.2105 25359TIP3 H241183 9.824 6.021 13.893 -0.2412 0.2305 0.6598 25360TIP3 OH241184 11.167 8.513 11.698 0.0722 -0.2311 -0.2117 25360TIP3 H141185 11.090 8.457 11.691 -1.2937 1.3388 1.2963 25360TIP3 H241186 11.216 8.479 11.773 -1.3507 1.1497 1.4369 25361TIP3 OH241187 8.289 10.541 11.998 -0.1019 -0.4563 -0.3055 25361TIP3 H141188 8.306 10.446 11.997 0.4431 -0.3605 -0.1477 25361TIP3 H241189 8.341 10.575 11.925 0.5107 -0.1405 0.2763 25362TIP3 OH241190 8.404 10.870 9.313 0.1160 -0.4411 -0.1925 25362TIP3 H141191 8.447 10.845 9.394 -0.6303 -1.4834 -0.0970 25362TIP3 H241192 8.344 10.940 9.338 1.1127 0.4172 -0.1724 25363TIP3 OH241193 6.430 11.789 5.256 -0.4918 -0.6163 0.1088 25363TIP3 H141194 6.425 11.705 5.302 0.7340 -1.8044 -1.7854 25363TIP3 H241195 6.502 11.835 5.298 1.1876 -2.0448 -1.0655 25364TIP3 OH241196 6.204 3.873 0.871 -0.1042 -0.5122 0.1225 25364TIP3 H141197 6.202 3.968 0.863 -2.0651 -0.3658 1.6544 25364TIP3 H241198 6.237 3.857 0.959 -0.3445 -1.2287 0.0871 25365TIP3 OH241199 7.525 3.761 11.624 -0.0897 0.4635 -0.1588 25365TIP3 H141200 7.472 3.690 11.588 1.2498 -1.0836 0.7962 25365TIP3 H241201 7.503 3.837 11.569 -2.8152 -0.2095 -0.1680 25366TIP3 OH241202 5.183 10.097 13.606 0.0245 -0.0377 0.1078 25366TIP3 H141203 5.244 10.075 13.677 0.6897 1.5950 0.0913 25366TIP3 H241204 5.235 10.088 13.526 -0.3314 -0.5303 -0.0745 25367TIP3 OH241205 1.137 10.237 3.513 -0.2394 -0.7046 -0.2148 25367TIP3 H141206 1.151 10.324 3.551 -1.4029 0.1467 -1.6438 25367TIP3 H241207 1.166 10.246 3.423 -0.3672 -1.8152 -0.3705 25368TIP3 OH241208 8.754 2.477 1.843 -0.5966 -0.5729 0.7637 25368TIP3 H141209 8.805 2.548 1.805 -0.0747 -0.7765 1.0804 25368TIP3 H241210 8.809 2.399 1.835 -1.9232 -1.3945 -1.3730 25369TIP3 OH241211 9.942 11.521 12.723 0.5977 0.1520 0.2698 25369TIP3 H141212 9.975 11.611 12.730 -0.6395 0.9600 -2.6997 25369TIP3 H241213 9.869 11.527 12.661 -0.0209 -2.8067 0.5556 25370TIP3 OH241214 11.941 9.534 11.011 -0.7596 0.2167 0.0794 25370TIP3 H141215 12.020 9.506 11.056 -1.4641 -0.5105 0.8980 25370TIP3 H241216 11.891 9.582 11.078 -1.8651 -0.9629 0.1360 25371TIP3 OH241217 0.697 11.584 11.154 -0.2350 -0.1558 0.2967 25371TIP3 H141218 0.715 11.497 11.190 2.0113 0.7272 1.4840 25371TIP3 H241219 0.655 11.631 11.227 4.4768 1.6927 2.2440 25372TIP3 OH241220 12.121 5.751 11.997 0.0082 0.4126 0.4089 25372TIP3 H141221 12.063 5.807 12.050 0.7235 1.1520 0.4254 25372TIP3 H241222 12.132 5.799 11.915 -2.6201 -1.5783 -1.3009 25373TIP3 OH241223 2.845 0.287 1.204 0.3839 0.1846 -0.0953 25373TIP3 H141224 2.767 0.339 1.185 0.0227 -0.0639 0.6869 25373TIP3 H241225 2.834 0.207 1.151 0.7128 0.6770 -0.9306 25374TIP3 OH241226 4.857 10.245 13.697 -0.2031 0.3415 0.3242 25374TIP3 H141227 4.806 10.319 13.731 0.2982 0.6866 0.3275 25374TIP3 H241228 4.948 10.273 13.703 -0.1124 0.7066 -1.9085 25375TIP3 OH241229 3.348 10.221 2.886 -0.1429 -0.2244 -0.2497 25375TIP3 H141230 3.387 10.147 2.841 2.4303 -0.0669 1.4788 25375TIP3 H241231 3.374 10.209 2.978 -0.5633 2.2195 0.2594 25376TIP3 OH241232 8.597 5.005 14.136 -0.5222 -0.0037 -0.0301 25376TIP3 H141233 8.672 5.013 14.078 0.0960 0.3142 0.7948 25376TIP3 H241234 8.625 4.944 14.204 0.5062 2.9841 2.4948 25377TIP3 OH241235 8.371 2.910 1.661 -0.2038 0.5917 1.2213 25377TIP3 H141236 8.284 2.870 1.663 -0.2244 0.0137 -3.0321 25377TIP3 H241237 8.431 2.836 1.674 -0.3200 0.6287 1.9836 25378TIP3 OH241238 5.407 5.715 2.984 0.0583 0.3330 -0.2688 25378TIP3 H141239 5.328 5.704 3.037 0.1129 -0.2403 -0.3001 25378TIP3 H241240 5.420 5.630 2.942 -0.6041 1.0674 -2.0784 25379TIP3 OH241241 9.510 8.793 9.617 0.2295 -0.1601 -0.3376 25379TIP3 H141242 9.443 8.728 9.639 0.6309 -1.3460 -2.3387 25379TIP3 H241243 9.593 8.746 9.626 0.5918 0.3707 -0.8101 25380TIP3 OH241244 8.014 12.235 0.094 -0.1115 -0.3476 -0.3809 25380TIP3 H141245 8.064 12.206 0.018 2.6171 -0.7840 1.4558 25380TIP3 H241246 8.005 12.156 0.148 -1.2113 0.1495 0.1992 25381TIP3 OH241247 2.554 10.746 1.704 0.0392 -0.0934 -0.2041 25381TIP3 H141248 2.535 10.739 1.797 -0.5695 2.2840 -0.0780 25381TIP3 H241249 2.569 10.656 1.675 1.7863 -0.7658 2.4732 25382TIP3 OH241250 10.628 3.486 9.947 -0.3191 -0.5309 -0.3578 25382TIP3 H141251 10.614 3.429 10.023 -1.6629 -2.1036 -1.7082 25382TIP3 H241252 10.705 3.449 9.904 -1.1043 -1.2934 -1.1524 25383TIP3 OH241253 3.007 2.272 0.640 0.5690 -0.6672 -0.0520 25383TIP3 H141254 2.983 2.286 0.731 0.1794 -0.1143 -0.2286 25383TIP3 H241255 2.938 2.215 0.605 1.1180 -1.4921 0.1788 25384TIP3 OH241256 3.065 10.110 10.075 -0.4913 -0.1671 0.3050 25384TIP3 H141257 3.142 10.140 10.124 -0.0298 0.0810 -0.5580 25384TIP3 H241258 3.061 10.016 10.093 0.2553 -0.2562 0.0380 25385TIP3 OH241259 4.726 2.962 10.977 0.2497 -0.0881 0.8019 25385TIP3 H141260 4.789 2.962 10.905 0.9959 -1.3112 1.4278 25385TIP3 H241261 4.642 2.940 10.936 1.0863 -3.3366 0.5723 25386TIP3 OH241262 0.642 7.962 12.342 0.3333 0.1078 0.6551 25386TIP3 H141263 0.711 7.929 12.283 0.2837 2.5000 -0.9067 25386TIP3 H241264 0.561 7.949 12.293 0.1220 0.7489 0.8266 25387TIP3 OH241265 10.125 3.612 10.806 -0.3963 0.2758 0.1102 25387TIP3 H141266 10.050 3.557 10.785 0.3421 -1.2135 1.1260 25387TIP3 H241267 10.114 3.690 10.753 -2.8848 0.3056 0.5493 25388TIP3 OH241268 7.554 1.400 9.532 0.0057 -0.1763 0.1238 25388TIP3 H141269 7.556 1.321 9.479 -1.2705 -0.3964 0.3610 25388TIP3 H241270 7.534 1.369 9.620 -2.8527 0.5272 -0.1830 25389TIP3 OH241271 10.240 3.861 5.440 0.1904 -0.1660 -0.2337 25389TIP3 H141272 10.291 3.780 5.431 2.1060 0.5686 2.7511 25389TIP3 H241273 10.149 3.831 5.450 0.8523 -1.9813 0.8021 25390TIP3 OH241274 9.248 7.279 10.728 -0.1938 -0.3404 -0.1508 25390TIP3 H141275 9.273 7.298 10.818 1.0402 2.5976 -1.0100 25390TIP3 H241276 9.315 7.217 10.698 -0.1851 -0.7702 0.7238 25391TIP3 OH241277 2.594 5.681 11.444 -0.2827 -0.0493 0.3728 25391TIP3 H141278 2.613 5.741 11.516 -2.0015 1.9038 -0.6591 25391TIP3 H241279 2.572 5.598 11.486 -3.2318 1.5447 2.3456 25392TIP3 OH241280 6.616 11.435 2.646 -0.1972 -0.5104 0.1947 25392TIP3 H141281 6.538 11.460 2.596 2.0278 0.4838 -3.1174 25392TIP3 H241282 6.606 11.341 2.660 -1.6814 -0.5269 -0.7345 25393TIP3 OH241283 11.184 10.686 10.899 0.2202 0.1493 -0.3596 25393TIP3 H141284 11.211 10.751 10.835 2.1047 1.2730 1.4454 25393TIP3 H241285 11.249 10.693 10.969 -1.3787 -1.4298 1.4059 25394TIP3 OH241286 1.028 11.968 2.741 0.0288 -0.4274 -0.0876 25394TIP3 H141287 1.034 12.038 2.675 -2.0867 0.4713 0.5828 25394TIP3 H241288 1.119 11.948 2.764 0.7670 0.2830 -2.1637 25395TIP3 OH241289 4.097 0.184 11.431 -0.0563 0.1667 -0.1668 25395TIP3 H141290 4.094 0.237 11.351 -0.2852 -0.3370 -0.4988 25395TIP3 H241291 4.017 0.208 11.479 0.8892 1.6858 0.7186 25396TIP3 OH241292 10.296 6.035 12.964 0.1616 -0.1605 0.3069 25396TIP3 H141293 10.298 6.087 12.883 -0.6429 -0.9540 -0.2457 25396TIP3 H241294 10.300 5.944 12.934 0.4134 -0.4509 1.1980 25397TIP3 OH241295 3.176 2.710 3.437 0.1256 -1.0068 0.2409 25397TIP3 H141296 3.149 2.774 3.503 -1.2842 -1.8386 0.4955 25397TIP3 H241297 3.245 2.755 3.388 0.5561 -0.0301 1.6675 25398TIP3 OH241298 1.821 4.321 3.228 0.1386 0.2228 0.6757 25398TIP3 H141299 1.854 4.367 3.151 2.4374 0.8696 1.9450 25398TIP3 H241300 1.728 4.307 3.210 0.1678 2.1199 -1.3326 25399TIP3 OH241301 10.546 6.157 12.223 -0.2131 -0.0353 0.1621 25399TIP3 H141302 10.450 6.151 12.219 -0.5823 1.8765 3.3469 25399TIP3 H241303 10.566 6.239 12.178 -0.3408 0.7533 1.5103 25400TIP3 OH241304 9.042 11.027 14.233 -0.0144 0.0641 0.0276 25400TIP3 H141305 8.972 11.050 14.172 -0.9580 -1.8895 0.3008 25400TIP3 H241306 9.122 11.055 14.189 -0.5249 -2.2916 -2.7715 25401TIP3 OH241307 7.672 8.044 11.691 -0.5032 0.7863 0.3540 25401TIP3 H141308 7.667 7.949 11.697 0.1098 0.7458 0.2562 25401TIP3 H241309 7.760 8.062 11.658 -1.0354 1.3330 -0.8533 25402TIP3 OH241310 11.884 4.290 5.077 0.3388 -0.6463 0.5988 25402TIP3 H141311 11.956 4.247 5.123 1.1016 -3.0004 -2.4228 25402TIP3 H241312 11.805 4.245 5.109 0.8539 -2.2583 -0.2762 25403TIP3 OH241313 9.135 2.120 2.063 0.2690 0.1606 -0.2032 25403TIP3 H141314 9.092 2.205 2.069 2.8030 1.5423 -0.0938 25403TIP3 H241315 9.168 2.103 2.151 0.2686 -0.6561 -0.3539 25404TIP3 OH241316 0.113 1.748 1.424 0.0968 0.5511 0.4095 25404TIP3 H141317 0.080 1.821 1.477 -0.1228 1.7239 -1.2442 25404TIP3 H241318 0.034 1.708 1.388 0.2780 0.3378 0.2542 25405TIP3 OH241319 6.541 9.818 13.590 -0.7148 -0.8906 0.5178 25405TIP3 H141320 6.546 9.787 13.500 -0.7782 -2.4692 1.0219 25405TIP3 H241321 6.630 9.808 13.624 -0.9120 -1.3263 0.9283 25406TIP3 OH241322 11.511 1.452 13.834 -0.0794 -0.0306 0.0120 25406TIP3 H141323 11.531 1.365 13.869 0.1311 -0.2599 -0.6519 25406TIP3 H241324 11.480 1.502 13.909 -0.7089 -0.8366 0.3015 25407TIP3 OH241325 0.316 10.864 13.842 0.3216 0.0318 -0.7742 25407TIP3 H141326 0.391 10.804 13.849 0.4217 0.2666 0.3028 25407TIP3 H241327 0.244 10.808 13.812 0.5125 -0.5546 -0.1623 25408TIP3 OH241328 5.140 2.650 10.696 0.5759 -0.5229 0.1028 25408TIP3 H141329 5.071 2.596 10.734 -0.5075 1.4978 1.1786 25408TIP3 H241330 5.209 2.650 10.762 0.8780 -1.1026 -0.2007 25409TIP3 OH241331 0.446 7.994 13.475 -0.1940 -0.9883 0.6066 25409TIP3 H141332 0.405 8.051 13.540 -0.0548 -1.6770 1.3119 25409TIP3 H241333 0.523 8.043 13.445 -0.3714 -0.5834 0.8046 25410TIP3 OH241334 0.779 6.818 12.959 0.1500 -0.2260 -0.5681 25410TIP3 H141335 0.785 6.831 12.864 0.3992 0.6648 -0.4401 25410TIP3 H241336 0.812 6.899 12.996 -1.9042 0.2597 0.2878 25411TIP3 OH241337 10.763 3.765 11.902 -0.1302 -0.0827 -0.1364 25411TIP3 H141338 10.758 3.855 11.935 0.3756 -0.4826 1.1055 25411TIP3 H241339 10.856 3.750 11.887 -0.2459 -0.3034 -0.6345 25412TIP3 OH241340 2.280 0.672 4.376 -0.0829 0.2354 -0.1729 25412TIP3 H141341 2.268 0.603 4.441 -0.2519 1.5692 1.2944 25412TIP3 H241342 2.196 0.675 4.329 -1.5309 1.7933 2.2374 25413TIP3 OH241343 10.777 9.071 10.237 -0.1294 0.1027 0.5750 25413TIP3 H141344 10.769 9.007 10.308 -0.6552 -1.2295 -0.6377 25413TIP3 H241345 10.751 9.154 10.277 1.4277 -0.2327 2.4240 25414TIP3 OH241346 0.796 11.036 13.866 -0.8195 -0.0828 0.4545 25414TIP3 H141347 0.797 10.944 13.841 -1.0869 -0.2404 1.0165 25414TIP3 H241348 0.704 11.062 13.857 -1.0002 -0.2564 1.6646 25415TIP3 OH241349 6.284 10.045 12.209 0.4552 0.2480 0.3145 25415TIP3 H141350 6.363 10.044 12.156 0.4110 -0.0331 0.2564 25415TIP3 H241351 6.315 10.042 12.300 0.5555 1.2976 0.3325 25416TIP3 OH241352 2.936 1.784 3.667 -0.2838 -0.5040 -0.7999 25416TIP3 H141353 2.897 1.840 3.600 0.2905 0.7384 -0.1293 25416TIP3 H241354 2.942 1.840 3.744 3.0639 -0.4867 -0.9211 25417TIP3 OH241355 7.782 12.189 1.178 0.0147 0.4828 -0.2369 25417TIP3 H141356 7.766 12.183 1.083 -1.2840 -0.1083 -0.0042 25417TIP3 H241357 7.747 0.014 1.202 -0.5999 0.2035 -0.1281 25418TIP3 OH241358 3.205 12.177 11.349 -0.2481 -0.0418 -0.2655 25418TIP3 H141359 3.285 12.162 11.299 -0.3523 -0.0047 -0.4458 25418TIP3 H241360 3.200 0.011 11.359 1.0889 -0.1478 1.9944 25419TIP3 OH241361 1.154 7.636 12.228 0.7812 0.6892 0.1287 25419TIP3 H141362 1.217 7.569 12.252 -1.3512 -0.7007 2.3146 25419TIP3 H241363 1.112 7.602 12.149 2.7267 1.7091 -1.4488 25420TIP3 OH241364 10.354 9.158 9.499 0.6838 0.2627 -0.0300 25420TIP3 H141365 10.331 9.068 9.522 -0.1844 0.3767 -0.3937 25420TIP3 H241366 10.439 9.151 9.455 -0.3340 -0.6550 -1.9728 25421TIP3 OH241367 7.210 3.627 2.496 -0.4243 0.1109 -0.4781 25421TIP3 H141368 7.256 3.661 2.572 -2.1261 -0.3783 0.8364 25421TIP3 H241369 7.278 3.585 2.443 0.8694 0.9146 0.4978 25422TIP3 OH241370 2.329 1.927 10.082 0.4542 0.3864 0.0900 25422TIP3 H141371 2.275 1.849 10.092 1.2216 -0.0923 0.6565 25422TIP3 H241372 2.347 1.956 10.171 1.4282 0.3100 -0.0618 25423TIP3 OH241373 10.547 6.157 3.062 0.2667 0.5261 0.1087 25423TIP3 H141374 10.536 6.067 3.094 0.4325 -0.0059 -1.2531 25423TIP3 H241375 10.467 6.175 3.014 0.2178 1.1249 0.4136 25424TIP3 OH241376 0.878 8.760 11.276 0.4455 -0.2909 0.0707 25424TIP3 H141377 0.933 8.698 11.228 1.7450 1.1839 -0.4317 25424TIP3 H241378 0.803 8.775 11.219 0.9345 -0.1686 -0.5471 25425TIP3 OH241379 3.804 12.033 4.360 -0.6062 0.1109 0.1167 25425TIP3 H141380 3.836 12.113 4.317 -1.7922 0.7417 0.3702 25425TIP3 H241381 3.747 12.064 4.430 -0.1508 -0.9521 0.9832 25426TIP3 OH241382 5.258 9.995 3.021 0.4205 0.2091 -0.1291 25426TIP3 H141383 5.274 10.050 2.944 -1.4457 -1.1836 -1.6268 25426TIP3 H241384 5.315 10.031 3.088 0.7310 2.7258 -1.5817 25427TIP3 OH241385 10.299 1.816 2.100 0.0514 0.2415 0.4258 25427TIP3 H141386 10.209 1.793 2.079 0.0565 -0.2052 0.8824 25427TIP3 H241387 10.352 1.766 2.038 0.0285 -0.3009 0.8467 25428TIP3 OH241388 4.602 9.384 3.495 0.2896 -0.0176 0.2736 25428TIP3 H141389 4.632 9.429 3.416 -1.7342 -0.0252 -0.5716 25428TIP3 H241390 4.555 9.452 3.544 1.3465 -0.0685 1.3958 25429TIP3 OH241391 8.075 1.013 3.155 -0.4437 0.1452 0.1431 25429TIP3 H141392 8.130 1.085 3.125 -0.3620 0.1014 0.1879 25429TIP3 H241393 8.037 1.044 3.237 -0.7193 0.2909 -0.0384 25430TIP3 OH241394 10.809 9.882 10.543 0.0449 -0.1735 -0.2456 25430TIP3 H141395 10.771 9.902 10.629 0.2967 -1.0716 0.0847 25430TIP3 H241396 10.903 9.881 10.559 0.0550 -1.2323 -0.3310 25431TIP3 OH241397 0.699 11.411 0.018 -0.1388 0.7128 0.0991 25431TIP3 H141398 0.738 11.491 14.215 1.5014 0.2199 0.7029 25431TIP3 H241399 0.725 11.342 14.191 0.1910 0.3278 0.6785 25432TIP3 OH241400 6.574 4.171 3.896 0.2442 -0.2298 -0.2591 25432TIP3 H141401 6.634 4.175 3.971 1.0613 0.6448 -0.9345 25432TIP3 H241402 6.520 4.250 3.904 -1.1748 -1.2352 0.5964 25433TIP3 OH241403 11.740 1.435 9.073 -0.1121 -0.2609 -0.2283 25433TIP3 H141404 11.828 1.400 9.086 0.0315 0.5864 1.2052 25433TIP3 H241405 11.682 1.361 9.091 0.2842 -0.8561 -1.2920 25434TIP3 OH241406 10.296 5.192 10.928 0.0768 0.1044 0.0698 25434TIP3 H141407 10.368 5.136 10.957 0.0384 0.0207 0.0022 25434TIP3 H241408 10.325 5.281 10.950 1.1552 0.2844 -1.8819 25435TIP3 OH241409 10.949 10.628 1.746 0.6673 -0.4539 -0.4775 25435TIP3 H141410 10.920 10.718 1.760 2.9116 0.2336 0.2256 25435TIP3 H241411 10.924 10.582 1.826 0.5571 -0.1696 -0.3471 25436TIP3 OH241412 6.959 1.923 11.722 0.1041 -0.0697 0.2024 25436TIP3 H141413 6.910 1.957 11.798 -0.5599 -0.2800 -0.1242 25436TIP3 H241414 6.907 1.849 11.691 0.1087 0.3144 -0.7545 25437TIP3 OH241415 9.326 3.484 3.399 -0.2184 0.2215 -0.0763 25437TIP3 H141416 9.296 3.397 3.373 1.8155 -0.4014 -0.5558 25437TIP3 H241417 9.385 3.468 3.473 0.9678 1.0617 -0.7944 25438TIP3 OH241418 9.199 7.305 10.436 -0.4340 0.0384 0.5223 25438TIP3 H141419 9.154 7.390 10.428 1.8965 1.4626 1.3959 25438TIP3 H241420 9.183 7.280 10.527 0.5869 0.6105 0.8708 25439TIP3 OH241421 1.653 3.509 13.159 -0.4421 -0.2474 0.4760 25439TIP3 H141422 1.559 3.488 13.157 -0.2714 -0.9937 -0.6239 25439TIP3 H241423 1.683 3.475 13.243 -1.1573 -0.0108 0.8329 25440TIP3 OH241424 3.906 11.182 11.678 0.1199 0.2895 0.4452 25440TIP3 H141425 3.920 11.271 11.646 -0.1561 -0.5808 -2.3348 25440TIP3 H241426 3.962 11.127 11.623 -0.9341 -1.4033 0.9817 25441TIP3 OH241427 8.205 9.626 9.873 0.4286 0.0810 -0.0481 25441TIP3 H141428 8.153 9.681 9.933 0.9946 1.0677 -0.4382 25441TIP3 H241429 8.180 9.657 9.786 0.0636 -0.9355 -0.3138 25442TIP3 OH241430 6.945 10.958 2.403 -0.1135 -0.4750 -0.4862 25442TIP3 H141431 6.853 10.984 2.410 -0.0725 -0.2819 -0.6667 25442TIP3 H241432 6.943 10.863 2.413 -0.6431 -0.8356 -3.1031 25443TIP3 OH241433 8.059 4.912 0.731 -0.6423 0.1798 -0.3022 25443TIP3 H141434 8.117 4.928 0.657 1.4166 0.8883 1.3691 25443TIP3 H241435 8.066 4.818 0.747 -0.5807 0.1326 -0.6158 25444TIP3 OH241436 7.921 10.579 13.608 0.0868 -0.6286 0.1926 25444TIP3 H141437 7.971 10.501 13.586 -0.1918 -0.7639 0.0326 25444TIP3 H241438 7.830 10.552 13.602 -0.0021 -0.5207 0.9640 25445TIP3 OH241439 11.207 3.033 0.799 0.0601 -0.0023 0.6269 25445TIP3 H141440 11.160 3.111 0.768 1.4734 0.8030 0.4552 25445TIP3 H241441 11.241 3.058 0.885 0.6536 -0.3723 0.5035 25446TIP3 OH241442 4.815 6.411 1.145 -0.9859 0.4880 0.3573 25446TIP3 H141443 4.851 6.493 1.110 -0.8346 0.7493 1.1017 25446TIP3 H241444 4.880 6.344 1.122 -0.8692 0.6634 0.1733 25447TIP3 OH241445 11.449 9.096 11.719 0.2577 0.6046 0.2753 25447TIP3 H141446 11.492 9.170 11.675 -1.1823 0.3725 -1.6386 25447TIP3 H241447 11.370 9.080 11.667 0.6589 -2.4804 0.4270 25448TIP3 OH241448 5.873 2.234 12.009 0.0341 0.0161 0.0054 25448TIP3 H141449 5.872 2.142 11.981 0.5262 0.4267 -1.4768 25448TIP3 H241450 5.966 2.254 12.024 -0.1571 0.0108 1.3207 25449TIP3 OH241451 0.190 11.197 10.590 -0.7839 0.6688 -0.3014 25449TIP3 H141452 0.241 11.251 10.651 -0.2070 0.5425 -0.6637 25449TIP3 H241453 0.171 11.256 10.517 1.5474 -0.1104 -1.6326 25450TIP3 OH241454 4.527 8.826 11.820 -0.4166 0.2237 -0.1533 25450TIP3 H141455 4.439 8.858 11.799 0.2668 1.9500 -0.6038 25450TIP3 H241456 4.583 8.862 11.751 0.7499 -0.2551 0.5099 25451TIP3 OH241457 4.976 1.510 1.605 0.5811 -0.3992 -0.1896 25451TIP3 H141458 5.070 1.526 1.613 0.3230 1.2643 -0.0116 25451TIP3 H241459 4.955 1.534 1.515 0.3181 -0.6336 -0.1910 25452TIP3 OH241460 4.272 2.923 3.221 0.4256 -0.1828 -0.6128 25452TIP3 H141461 4.338 2.867 3.179 3.7702 2.3224 0.8493 25452TIP3 H241462 4.231 2.866 3.286 -0.1556 -2.2757 -2.6654 25453TIP3 OH241463 9.301 5.959 12.289 0.1739 -0.0928 -0.7132 25453TIP3 H141464 9.393 5.932 12.286 -0.2692 -1.7665 -0.6463 25453TIP3 H241465 9.255 5.888 12.244 -1.0060 1.1079 -1.4353 25454TIP3 OH241466 2.991 5.261 0.616 -0.3888 0.5953 -0.0271 25454TIP3 H141467 3.040 5.185 0.646 1.4047 2.5199 2.2948 25454TIP3 H241468 2.964 5.238 0.527 -0.7352 -3.0560 0.8654 25455TIP3 OH241469 5.749 3.579 10.426 0.2904 -0.2790 0.1626 25455TIP3 H141470 5.820 3.520 10.400 0.1512 -0.0576 -0.7768 25455TIP3 H241471 5.674 3.521 10.441 -0.2584 -0.2732 -2.1996 25456TIP3 OH241472 7.255 11.492 13.695 0.3897 -0.0927 0.3814 25456TIP3 H141473 7.254 11.448 13.780 -1.2013 0.8934 0.9397 25456TIP3 H241474 7.224 11.581 13.714 0.4193 0.2837 -1.1726 25457TIP3 OH241475 11.918 12.069 2.900 -0.0634 -0.3947 -0.5417 25457TIP3 H141476 11.878 12.004 2.958 1.9266 -1.8762 -0.7507 25457TIP3 H241477 11.852 12.083 2.832 -1.3671 -0.6052 0.6315 25458TIP3 OH241478 11.638 9.936 11.556 0.4357 -0.0126 0.8328 25458TIP3 H141479 11.662 10.028 11.549 0.0277 -0.0464 -1.9895 25458TIP3 H241480 11.544 9.935 11.536 0.6278 -1.1135 -0.0893 25459TIP3 OH241481 3.240 9.182 2.270 0.3756 -0.3207 0.1152 25459TIP3 H141482 3.226 9.168 2.177 0.4448 -1.6941 0.2911 25459TIP3 H241483 3.210 9.272 2.286 0.0698 -0.1853 -1.1578 25460TIP3 OH241484 10.463 7.622 1.346 0.1023 0.7716 -0.2203 25460TIP3 H141485 10.467 7.614 1.441 3.5832 1.0500 -0.2205 25460TIP3 H241486 10.485 7.535 1.313 0.6592 1.0918 -0.7265 25461TIP3 OH241487 10.701 1.035 2.752 0.2600 0.0674 0.2060 25461TIP3 H141488 10.679 0.944 2.771 -1.7925 0.7251 1.1902 25461TIP3 H241489 10.784 1.029 2.703 0.7213 -2.2391 1.1185 25462TIP3 OH241490 2.391 2.803 10.962 -0.1766 -0.0722 0.2489 25462TIP3 H141491 2.481 2.795 10.930 -0.0197 -0.8684 0.8739 25462TIP3 H241492 2.340 2.746 10.905 -0.0845 -0.5543 0.6347 25463TIP3 OH241493 11.146 7.337 3.321 1.0420 -0.0869 -0.5030 25463TIP3 H141494 11.223 7.294 3.358 1.0597 0.0556 -0.3704 25463TIP3 H241495 11.171 7.359 3.232 0.5314 -1.6341 -1.0650 25464TIP3 OH241496 6.408 7.485 9.323 0.3303 0.1192 -0.0006 25464TIP3 H141497 6.444 7.572 9.336 0.2057 -0.0024 1.3308 25464TIP3 H241498 6.354 7.492 9.245 1.4029 0.8800 -0.6940 25465TIP3 OH241499 8.566 11.645 9.427 0.4492 -0.0643 -0.3897 25465TIP3 H141500 8.513 11.589 9.371 -1.1202 0.4612 0.5187 25465TIP3 H241501 8.602 11.711 9.367 -0.7661 0.1836 -0.8736 25466TIP3 OH241502 9.588 4.202 1.364 -0.3391 -0.1383 0.4675 25466TIP3 H141503 9.659 4.173 1.307 -0.1486 -0.3530 0.8129 25466TIP3 H241504 9.594 4.298 1.361 -0.9764 -0.1087 -0.6831 25467TIP3 OH241505 4.515 2.393 14.113 -0.0559 -0.2252 -0.3288 25467TIP3 H141506 4.481 2.388 14.023 2.6836 2.3314 -1.6551 25467TIP3 H241507 4.536 2.302 14.135 -0.5423 -0.8986 -2.3836 25468TIP3 OH241508 3.646 7.478 1.739 0.0419 0.1721 -0.5399 25468TIP3 H141509 3.738 7.499 1.755 0.0348 -0.9224 1.2334 25468TIP3 H241510 3.645 7.436 1.653 1.1952 0.2125 -0.5854 25469TIP3 OH241511 1.759 10.206 0.460 -0.4067 -0.0646 -0.4105 25469TIP3 H141512 1.685 10.146 0.468 -0.2229 -0.4926 -1.6670 25469TIP3 H241513 1.741 10.255 0.380 -0.2862 1.1968 0.3150 25470TIP3 OH241514 0.974 0.995 5.551 0.8310 0.1056 -0.3867 25470TIP3 H141515 0.931 0.953 5.476 -1.8493 -0.8918 1.5569 25470TIP3 H241516 0.954 1.088 5.540 -0.4453 -0.1548 -0.3867 25471TIP3 OH241517 3.999 4.018 11.545 -0.6109 -0.3301 -0.2447 25471TIP3 H141518 4.075 4.072 11.523 -1.5667 1.6642 1.0243 25471TIP3 H241519 3.924 4.068 11.515 -1.5928 -0.4581 1.7949 25472TIP3 OH241520 6.471 0.537 11.834 0.0842 -0.1418 0.0602 25472TIP3 H141521 6.429 0.451 11.845 -1.3392 0.3365 -1.2746 25472TIP3 H241522 6.409 0.599 11.871 1.6434 0.2784 2.1248 25473TIP3 OH241523 10.664 5.042 3.079 0.8205 -0.0832 -0.0435 25473TIP3 H141524 10.659 5.107 3.009 -1.6315 0.2636 0.3508 25473TIP3 H241525 10.708 5.088 3.151 -1.6311 1.5809 0.5396 25474TIP3 OH241526 6.262 10.562 13.161 -0.2571 0.4222 0.0193 25474TIP3 H141527 6.350 10.526 13.164 -0.8087 -1.0708 -0.8596 25474TIP3 H241528 6.227 10.533 13.077 -1.5698 1.0453 0.3252 25475TIP3 OH241529 2.619 9.593 10.653 0.4007 -0.2381 -0.0594 25475TIP3 H141530 2.679 9.533 10.695 -0.1529 -1.7815 -1.3911 25475TIP3 H241531 2.642 9.590 10.560 -0.9197 0.1011 -0.4176 25476TIP3 OH241532 4.856 7.500 3.476 0.2664 0.1720 0.3432 25476TIP3 H141533 4.778 7.532 3.430 -0.8464 -0.8117 1.4704 25476TIP3 H241534 4.885 7.575 3.528 -1.3717 -0.1065 1.7421 25477TIP3 OH241535 11.383 10.598 4.438 0.3553 -0.3682 0.2922 25477TIP3 H141536 11.417 10.626 4.523 1.1350 -0.1879 -0.0693 25477TIP3 H241537 11.382 10.502 4.442 1.6190 -0.4091 0.0559 25478TIP3 OH241538 4.182 4.157 13.523 -0.2519 -0.1853 -0.1265 25478TIP3 H141539 4.116 4.113 13.577 0.6274 -0.2410 0.9597 25478TIP3 H241540 4.135 4.227 13.479 -1.0681 -0.3239 0.4969 25479TIP3 OH241541 2.701 8.479 3.331 -0.0466 0.2738 0.0050 25479TIP3 H141542 2.638 8.425 3.378 -1.4115 0.5816 -1.4029 25479TIP3 H241543 2.754 8.417 3.281 0.3201 0.0660 0.6356 25480TIP3 OH241544 6.430 3.347 4.082 0.3827 0.6626 -0.0300 25480TIP3 H141545 6.513 3.298 4.085 0.7987 1.3908 0.6269 25480TIP3 H241546 6.391 3.334 4.168 -1.1397 -1.2460 -0.9489 25481TIP3 OH241547 6.654 1.977 1.459 -0.0600 -0.2241 -0.2341 25481TIP3 H141548 6.584 2.043 1.463 0.8365 0.6967 1.2380 25481TIP3 H241549 6.647 1.941 1.370 -1.1263 1.2556 -0.8029 25482TIP3 OH241550 0.704 3.100 4.670 0.0865 -0.3367 -0.4129 25482TIP3 H141551 0.706 3.031 4.736 0.1059 0.5717 0.5655 25482TIP3 H241552 0.679 3.055 4.589 -1.3455 -1.2716 0.4905 25483TIP3 OH241553 1.644 2.744 3.503 0.0892 0.1545 -0.0874 25483TIP3 H141554 1.650 2.710 3.414 1.0783 0.2286 -0.0660 25483TIP3 H241555 1.604 2.831 3.492 -2.1595 -0.8266 -0.1679 25484TIP3 OH241556 9.311 3.948 8.940 0.3549 -0.6677 -0.1126 25484TIP3 H141557 9.385 3.991 8.897 1.5837 -0.4600 2.0936 25484TIP3 H241558 9.273 4.015 8.997 -1.9969 -0.5817 -1.6364 25485TIP3 OH241559 1.026 3.451 1.062 -0.2149 -0.4501 0.3073 25485TIP3 H141560 1.102 3.502 1.034 -1.3924 1.8248 1.0482 25485TIP3 H241561 0.955 3.478 1.004 -0.8874 -1.2353 0.7431 25486TIP3 OH241562 8.964 1.622 12.124 0.4171 -0.0539 0.7022 25486TIP3 H141563 9.027 1.646 12.193 -1.2400 0.6008 2.0826 25486TIP3 H241564 8.970 1.527 12.118 2.1190 0.0513 0.1715 25487TIP3 OH241565 3.987 9.606 3.974 -0.3713 0.4086 0.6175 25487TIP3 H141566 3.963 9.578 3.886 -2.0671 -1.1059 1.5225 25487TIP3 H241567 4.073 9.566 3.990 -0.8457 -0.7483 0.2953 25488TIP3 OH241568 12.225 1.390 11.046 0.4563 -0.5356 0.2580 25488TIP3 H141569 12.142 1.415 11.005 0.2066 -1.8201 -0.0547 25488TIP3 H241570 0.022 1.372 10.972 2.5823 4.7049 0.2305 25489TIP3 OH241571 1.848 3.789 2.871 -0.1974 0.0725 0.1543 25489TIP3 H141572 1.907 3.823 2.938 -0.8384 0.9686 0.2744 25489TIP3 H241573 1.761 3.820 2.897 -0.1354 3.0970 -2.6912 25490TIP3 OH241574 2.722 7.125 13.015 0.2150 0.5222 0.0775 25490TIP3 H141575 2.681 7.162 12.936 1.4428 1.0082 -0.3604 25490TIP3 H241576 2.813 7.154 13.010 0.5935 -0.4386 1.0768 25491TIP3 OH241577 12.245 8.635 2.687 -1.2553 0.3024 0.1580 25491TIP3 H141578 12.247 8.730 2.696 0.0494 0.2189 1.0954 25491TIP3 H241579 0.039 8.618 2.610 -1.6235 0.3155 -0.1080 25492TIP3 OH241580 3.166 4.391 10.684 0.5781 0.1042 0.2550 25492TIP3 H141581 3.211 4.349 10.757 0.9585 -2.9457 -1.5745 25492TIP3 H241582 3.085 4.425 10.723 0.4827 -1.9242 2.0356 25493TIP3 OH241583 10.026 10.325 4.375 -0.7368 0.1802 -0.0221 25493TIP3 H141584 9.947 10.300 4.423 0.2031 0.2416 1.6397 25493TIP3 H241585 10.057 10.404 4.419 0.5168 -0.1189 -0.3135 25494TIP3 OH241586 11.850 11.989 3.771 0.0750 0.5893 -0.3407 25494TIP3 H141587 11.773 12.044 3.783 0.0195 0.7650 -1.4414 25494TIP3 H241588 11.873 12.000 3.679 0.5940 -0.5409 -0.3558 25495TIP3 OH241589 9.618 4.708 3.533 -0.4255 0.4151 0.0628 25495TIP3 H141590 9.531 4.735 3.503 -0.3721 0.0296 -0.4646 25495TIP3 H241591 9.600 4.637 3.596 -0.4748 -0.3788 -0.8162 25496TIP3 OH241592 2.464 2.733 4.083 -0.2650 0.1537 -0.2557 25496TIP3 H141593 2.380 2.704 4.046 -1.5059 2.3069 0.7016 25496TIP3 H241594 2.507 2.779 4.011 -0.2488 -0.2837 -0.5288 25497TIP3 OH241595 4.598 5.775 0.189 -0.6397 0.2304 -0.0974 25497TIP3 H141596 4.612 5.863 0.154 0.5152 0.0687 -0.0500 25497TIP3 H241597 4.678 5.754 0.236 -0.3338 -1.4127 -1.2618 25498TIP3 OH241598 3.950 9.023 5.327 0.4831 -0.1177 0.4273 25498TIP3 H141599 4.025 9.059 5.373 -1.3925 2.2963 1.8360 25498TIP3 H241600 3.911 8.962 5.389 0.1060 0.2543 0.5629 25499TIP3 OH241601 6.825 12.174 13.694 -0.2612 -0.1588 -0.2183 25499TIP3 H141602 6.859 12.242 13.637 -1.3847 -0.0365 -0.7785 25499TIP3 H241603 6.756 12.132 13.643 -0.3623 -0.9572 0.5449 25500TIP3 OH241604 0.564 0.389 10.583 -0.0430 -0.6148 0.6944 25500TIP3 H141605 0.626 0.317 10.584 1.0638 0.3069 0.2823 25500TIP3 H241606 0.509 0.372 10.506 -1.2942 -2.2045 1.8616 25501TIP3 OH241607 6.248 2.811 11.471 -0.2455 0.0292 -0.1980 25501TIP3 H141608 6.334 2.777 11.444 -0.2054 -0.8937 1.0146 25501TIP3 H241609 6.269 2.889 11.522 -0.2340 0.7351 -1.2410 25502TIP3 OH241610 9.603 3.288 2.384 -0.1019 0.8900 -0.3496 25502TIP3 H141611 9.695 3.313 2.374 0.3428 -0.2834 0.6210 25502TIP3 H241612 9.556 3.372 2.389 0.8239 1.5012 -1.4694 25503TIP3 OH241613 0.603 9.898 4.840 -0.0515 -0.3223 -0.4279 25503TIP3 H141614 0.572 9.860 4.758 -2.1899 -1.3393 0.7878 25503TIP3 H241615 0.676 9.842 4.866 1.1701 0.4687 -1.9569 25504TIP3 OH241616 0.579 5.920 5.084 0.3688 0.3149 -0.0209 25504TIP3 H141617 0.486 5.936 5.067 0.1190 -1.1484 -0.1488 25504TIP3 H241618 0.604 5.987 5.147 -0.8692 0.4997 0.2959 25505TIP3 OH241619 6.992 1.004 9.730 -0.0780 -0.3459 0.0867 25505TIP3 H141620 6.993 0.924 9.782 -0.7873 -0.4725 -0.0780 25505TIP3 H241621 7.084 1.026 9.717 0.1279 0.0496 1.9399 25506TIP3 OH241622 2.681 0.349 2.104 -0.2046 0.2025 -0.5430 25506TIP3 H141623 2.687 0.309 2.017 -0.7153 -0.4568 -0.2863 25506TIP3 H241624 2.587 0.351 2.122 -0.0257 -1.9870 1.0335 25507TIP3 OH241625 3.279 9.580 1.332 0.0309 -0.0912 -0.1958 25507TIP3 H141626 3.184 9.590 1.336 0.0472 -0.0166 0.0208 25507TIP3 H241627 3.298 9.565 1.240 0.0099 1.7715 -0.5395 25508TIP3 OH241628 3.884 9.438 11.606 -0.8426 -0.2497 -0.1292 25508TIP3 H141629 3.895 9.447 11.511 2.6349 0.4969 0.1844 25508TIP3 H241630 3.953 9.377 11.632 -0.7484 0.6862 2.0582 25509TIP3 OH241631 5.742 1.490 3.144 0.1997 0.2296 0.1378 25509TIP3 H141632 5.768 1.475 3.235 -2.2942 -0.4020 0.8102 25509TIP3 H241633 5.801 1.434 3.093 -0.3162 -1.7680 1.6278 25510TIP3 OH241634 8.199 6.918 0.624 0.0476 0.3058 -0.4731 25510TIP3 H141635 8.267 6.901 0.690 1.0508 -1.6425 -1.9198 25510TIP3 H241636 8.143 6.841 0.626 -0.5432 0.7063 -1.1567 25511TIP3 OH241637 7.436 0.341 3.894 0.4373 1.0516 0.8673 25511TIP3 H141638 7.348 0.316 3.923 -0.5469 3.5679 0.3503 25511TIP3 H241639 7.487 0.348 3.975 0.1098 -0.1480 1.1966 25512TIP3 OH241640 7.268 3.707 2.135 -0.4293 0.4067 0.3708 25512TIP3 H141641 7.311 3.792 2.119 2.5754 -0.9413 0.5119 25512TIP3 H241642 7.226 3.685 2.052 -0.0391 1.4096 -0.1104 25513TIP3 OH241643 3.796 0.971 2.809 -0.1686 0.0858 0.4376 25513TIP3 H141644 3.876 0.989 2.760 0.9121 0.4128 2.2432 25513TIP3 H241645 3.747 1.053 2.806 -0.0492 0.1452 0.0474 25514TIP3 OH241646 6.187 0.684 1.412 -0.0434 -0.6213 -0.3887 25514TIP3 H141647 6.174 0.615 1.477 0.9062 0.6366 1.2168 25514TIP3 H241648 6.137 0.758 1.446 2.1669 0.7432 0.0938 25515TIP3 OH241649 9.613 12.022 10.574 -0.5959 0.6947 0.4828 25515TIP3 H141650 9.519 12.036 10.562 -0.5317 0.8769 0.1809 25515TIP3 H241651 9.619 11.942 10.627 -0.9050 0.1892 -0.2363 25516TIP3 OH241652 10.451 9.343 4.437 0.0249 -0.5488 -0.2881 25516TIP3 H141653 10.504 9.268 4.465 0.9416 -0.7581 -2.3800 25516TIP3 H241654 10.478 9.415 4.494 -0.5495 -1.6669 1.4628 25517TIP3 OH241655 7.088 11.567 1.344 0.4751 -0.1092 0.1983 25517TIP3 H141656 7.159 11.616 1.303 0.9133 1.0126 2.1536 25517TIP3 H241657 7.118 11.550 1.433 -1.8156 0.7579 1.2257 25518TIP3 OH241658 1.458 2.358 12.879 -0.6958 -0.5934 0.5830 25518TIP3 H141659 1.460 2.384 12.971 3.5364 -1.7513 1.0334 25518TIP3 H241660 1.530 2.295 12.870 -0.5549 -0.1262 -3.6224 25519TIP3 OH241661 7.253 3.386 1.308 -0.2131 0.7050 0.5546 25519TIP3 H141662 7.189 3.356 1.244 -1.3093 2.3286 0.8316 25519TIP3 H241663 7.329 3.412 1.255 -0.6527 0.9027 0.0155 25520TIP3 OH241664 1.860 11.516 0.797 0.3106 0.6004 0.7929 25520TIP3 H141665 1.872 11.421 0.803 -1.5471 0.3078 0.6671 25520TIP3 H241666 1.770 11.530 0.826 0.0470 2.1588 -0.6245 25521TIP3 OH241667 7.972 10.501 13.974 -0.7922 -0.1037 0.2202 25521TIP3 H141668 7.939 10.557 13.904 -0.5866 1.2581 1.1879 25521TIP3 H241669 7.917 10.521 14.050 -0.0831 -0.4796 0.8483 25522TIP3 OH241670 0.708 8.332 1.338 -0.2882 -0.1371 0.2162 25522TIP3 H141671 0.614 8.340 1.354 -0.4621 -0.4775 -0.5700 25522TIP3 H241672 0.749 8.348 1.423 -1.0278 0.5780 0.4499 25523TIP3 OH241673 1.985 3.526 13.689 -0.3551 0.2694 0.0927 25523TIP3 H141674 2.076 3.494 13.688 0.1910 1.6858 0.9233 25523TIP3 H241675 1.947 3.494 13.608 1.8934 2.3847 -1.9461 25524TIP3 OH241676 5.839 12.198 4.639 -0.0920 -0.5196 0.0220 25524TIP3 H141677 5.923 12.225 4.602 0.0062 1.5297 1.5859 25524TIP3 H241678 5.855 12.195 4.733 -1.5372 -1.0282 0.2623 25525TIP3 OH241679 2.568 10.050 1.378 -0.2571 0.8162 0.1779 25525TIP3 H141680 2.552 10.143 1.391 -1.7147 0.7188 -0.6695 25525TIP3 H241681 2.663 10.043 1.370 -0.2135 2.4886 -1.4669 25526TIP3 OH241682 6.262 7.320 4.208 0.1765 0.4306 0.2478 25526TIP3 H141683 6.266 7.230 4.242 -1.8842 0.6659 1.3479 25526TIP3 H241684 6.353 7.344 4.191 0.9604 -1.1958 1.7675 25527TIP3 OH241685 3.910 11.330 9.630 -0.4280 0.1225 -0.2089 25527TIP3 H141686 3.875 11.252 9.586 0.2986 -0.0459 -0.4955 25527TIP3 H241687 3.973 11.366 9.569 -0.0229 0.3678 0.3450 25528TIP3 OH241688 12.094 1.986 0.149 0.2959 0.3424 0.3292 25528TIP3 H141689 12.075 1.902 0.107 0.3758 0.5880 -0.2022 25528TIP3 H241690 12.128 1.963 0.235 1.6526 -0.2190 -0.3287 25529TIP3 OH241691 4.657 1.183 14.102 -0.2228 -0.1615 0.6958 25529TIP3 H141692 4.565 1.157 14.100 -0.7604 1.6315 0.4281 25529TIP3 H241693 4.686 1.178 14.011 -1.2803 3.1456 0.0498 25530TIP3 OH241694 0.488 10.156 2.593 0.3538 0.1542 -0.2703 25530TIP3 H141695 0.490 10.251 2.603 0.8756 0.1836 -0.6241 25530TIP3 H241696 0.449 10.141 2.507 0.7706 0.0690 -0.4478 25531TIP3 OH241697 6.399 0.265 11.849 0.7960 0.1264 -0.4752 25531TIP3 H141698 6.469 0.280 11.913 -0.9522 -0.9974 1.8639 25531TIP3 H241699 6.353 0.188 11.882 -2.2977 1.5272 -1.1286 25532TIP3 OH241700 4.667 5.324 2.883 -0.0246 0.1575 -0.0130 25532TIP3 H141701 4.741 5.331 2.943 -1.4113 -2.4571 2.2797 25532TIP3 H241702 4.689 5.250 2.826 -0.4303 -0.0133 0.0428 25533TIP3 OH241703 4.860 1.751 10.604 -0.0567 0.2537 -0.0239 25533TIP3 H141704 4.809 1.831 10.593 0.3103 0.4056 -0.6424 25533TIP3 H241705 4.798 1.680 10.585 0.2334 0.4679 -1.9275 25534TIP3 OH241706 2.102 6.426 0.468 -0.0003 1.1509 0.4756 25534TIP3 H141707 2.066 6.414 0.380 0.4369 2.1871 0.1361 25534TIP3 H241708 2.179 6.480 0.455 0.8395 0.2003 1.3664 25535TIP3 OH241709 6.196 1.064 1.211 -0.5141 -0.0835 0.2125 25535TIP3 H141710 6.225 1.148 1.176 0.9588 0.4640 2.5216 25535TIP3 H241711 6.274 1.029 1.255 -1.2107 -2.4809 -0.3353 25536TIP3 OH241712 5.504 4.088 1.164 -0.4834 -0.7377 0.1833 25536TIP3 H141713 5.420 4.045 1.144 -1.1639 0.1790 0.9687 25536TIP3 H241714 5.514 4.153 1.095 -0.1240 -1.2396 -0.2409 25537TIP3 OH241715 4.429 9.037 11.433 0.2964 -0.0247 -0.1131 25537TIP3 H141716 4.393 9.107 11.489 -1.3613 1.6469 -3.0098 25537TIP3 H241717 4.441 9.079 11.348 -0.2803 -3.1743 -1.8861 25538TIP3 OH241718 2.524 11.720 0.342 0.0405 0.1264 -0.7719 25538TIP3 H141719 2.555 11.806 0.315 1.7845 -0.1731 0.0880 25538TIP3 H241720 2.569 11.659 0.284 3.7733 -0.5201 2.3336 25539TIP3 OH241721 8.149 8.194 4.984 -0.0813 0.6745 0.0027 25539TIP3 H141722 8.186 8.235 5.062 -1.4200 -0.0445 1.0723 25539TIP3 H241723 8.178 8.103 4.990 2.7135 1.2976 -2.2477 25540TIP3 OH241724 6.157 11.480 0.749 0.2284 0.0327 -0.1446 25540TIP3 H141725 6.189 11.413 0.689 0.3997 -0.7639 0.8010 25540TIP3 H241726 6.085 11.437 0.796 -0.1584 0.7656 -0.0432 25541TIP3 OH241727 8.608 8.340 11.896 0.1485 -0.0008 0.0246 25541TIP3 H141728 8.613 8.250 11.929 2.7157 0.8424 2.2516 25541TIP3 H241729 8.528 8.375 11.933 0.6471 -0.5008 1.6475 25542TIP3 OH241730 9.966 6.354 11.804 0.1482 0.1746 -0.5149 25542TIP3 H141731 9.882 6.399 11.793 0.1687 0.0160 -1.4634 25542TIP3 H241732 9.986 6.362 11.897 -0.0036 1.8481 -0.5932 25543TIP3 OH241733 2.173 0.359 1.821 0.5390 -0.3352 0.2260 25543TIP3 H141734 2.178 0.386 1.730 0.0857 0.9021 0.5394 25543TIP3 H241735 2.261 0.372 1.855 0.1287 1.7420 0.6043 25544TIP3 OH241736 4.416 2.097 10.744 0.6122 -0.7700 -0.4655 25544TIP3 H141737 4.393 2.005 10.731 -1.3218 -0.1524 -1.9965 25544TIP3 H241738 4.460 2.123 10.663 0.4612 -0.1682 -0.3603 25545TIP3 OH241739 0.632 1.341 4.129 0.0694 0.3984 -0.0532 25545TIP3 H141740 0.662 1.252 4.109 1.6273 0.3363 2.1965 25545TIP3 H241741 0.540 1.330 4.153 0.4729 -0.7952 1.0758 25546TIP3 OH241742 11.907 7.669 8.989 0.4992 -0.0164 -0.1927 25546TIP3 H141743 11.959 7.744 9.017 -0.2783 1.0929 -1.5909 25546TIP3 H241744 11.854 7.702 8.917 -2.8098 -0.8375 1.6658 25547TIP3 OH241745 3.361 4.997 10.344 -0.0126 0.1114 0.2979 25547TIP3 H141746 3.390 4.905 10.344 -3.3024 -1.0690 0.0466 25547TIP3 H241747 3.267 4.992 10.328 -0.5638 3.4975 1.6775 25548TIP3 OH241748 10.568 6.536 2.951 0.7756 0.1787 -0.1589 25548TIP3 H141749 10.646 6.520 3.003 1.5039 0.1647 -1.2274 25548TIP3 H241750 10.504 6.572 3.013 1.8347 0.7969 0.6020 25549TIP3 OH241751 10.124 5.137 13.439 0.1307 0.2236 -0.4267 25549TIP3 H141752 10.088 5.222 13.413 -0.1712 -0.1435 -1.2394 25549TIP3 H241753 10.214 5.138 13.406 0.6008 0.7688 0.7915 25550TIP3 OH241754 12.226 6.072 2.064 0.1877 0.2096 0.2874 25550TIP3 H141755 12.232 6.163 2.036 0.5980 0.3253 0.7399 25550TIP3 H241756 12.144 6.040 2.027 0.5820 0.4373 -0.8024 25551TIP3 OH241757 10.978 0.415 2.467 0.2838 0.0475 -0.0074 25551TIP3 H141758 11.041 0.487 2.465 -0.4981 0.7319 -1.1795 25551TIP3 H241759 11.017 0.351 2.527 1.0993 1.3357 0.8976 25552TIP3 OH241760 9.842 8.530 10.062 0.5229 0.2383 0.0183 25552TIP3 H141761 9.913 8.543 9.999 -0.7244 -0.0177 -1.5080 25552TIP3 H241762 9.877 8.469 10.126 1.0972 -1.3081 -1.6971 25553TIP3 OH241763 7.181 7.192 0.571 -0.4076 -0.3904 0.2252 25553TIP3 H141764 7.167 7.104 0.536 1.6386 -0.6072 -0.2005 25553TIP3 H241765 7.274 7.193 0.598 -0.8723 1.0297 2.0274 25554TIP3 OH241766 6.292 6.185 3.558 0.4234 0.7071 -0.1113 25554TIP3 H141767 6.308 6.091 3.551 -0.8791 0.4196 0.4850 25554TIP3 H241768 6.239 6.207 3.481 -1.7392 0.3477 1.2030 25555TIP3 OH241769 4.897 11.594 1.146 0.2711 0.6137 0.5657 25555TIP3 H141770 4.810 11.591 1.185 -0.3041 -1.2321 -0.7410 25555TIP3 H241771 4.883 11.577 1.053 2.1183 -1.4843 0.5788 25556TIP3 OH241772 10.696 4.022 12.719 -0.1470 -0.1454 -0.5552 25556TIP3 H141773 10.748 3.962 12.666 -1.4710 -1.5254 -0.3598 25556TIP3 H241774 10.665 3.969 12.792 1.4583 1.6491 1.5690 25557TIP3 OH241775 3.925 1.293 12.323 0.0252 -0.5477 -0.3039 25557TIP3 H141776 4.000 1.248 12.359 -1.4274 -1.9024 1.1997 25557TIP3 H241777 3.881 1.333 12.398 -0.0957 1.3366 -1.2944 25558TIP3 OH241778 5.944 4.881 12.471 -0.1861 0.2006 0.0420 25558TIP3 H141779 5.853 4.894 12.496 -0.4676 -0.5117 -0.5686 25558TIP3 H241780 5.988 4.962 12.496 -0.1196 -0.8999 4.2027 25559TIP3 OH241781 7.069 4.263 12.802 0.3302 0.3091 -0.1359 25559TIP3 H141782 7.059 4.250 12.896 1.4545 -0.6559 -0.1190 25559TIP3 H241783 7.033 4.184 12.763 1.2719 0.0002 -0.4138 25560TIP3 OH241784 2.732 2.185 4.801 0.1792 0.1047 -0.0901 25560TIP3 H141785 2.678 2.168 4.877 0.0638 -0.8592 -0.3738 25560TIP3 H241786 2.678 2.241 4.745 -0.7831 -1.3094 -0.6325 25561TIP3 OH241787 1.367 8.317 13.240 0.8046 0.0061 0.6552 25561TIP3 H141788 1.287 8.274 13.272 1.8408 -2.0614 0.6652 25561TIP3 H241789 1.342 8.355 13.156 -0.2498 -0.4025 0.7700 25562TIP3 OH241790 3.156 4.358 12.182 0.4297 0.3073 0.2876 25562TIP3 H141791 3.214 4.291 12.147 0.5906 -0.0085 1.1167 25562TIP3 H241792 3.067 4.324 12.169 0.4259 0.6885 -0.7767 25563TIP3 OH241793 0.998 2.690 4.204 0.3076 -0.9534 0.3936 25563TIP3 H141794 0.953 2.683 4.119 2.4417 -1.1598 -0.7908 25563TIP3 H241795 1.029 2.601 4.222 -1.6144 -1.2968 2.3233 25564TIP3 OH241796 3.056 4.405 10.398 -0.7558 -0.4765 0.0537 25564TIP3 H141797 3.046 4.479 10.337 -0.3237 0.1843 0.7523 25564TIP3 H241798 3.116 4.439 10.466 -0.3419 -1.5627 0.2460 25565TIP3 OH241799 7.672 6.594 0.008 -0.2720 0.4275 -0.1691 25565TIP3 H141800 7.621 6.675 14.232 0.1886 1.0744 2.1553 25565TIP3 H241801 7.629 6.547 0.079 0.4124 -0.6041 -0.4209 25566TIP3 OH241802 6.943 3.007 9.230 -0.2445 0.5342 -0.6143 25566TIP3 H141803 6.932 3.102 9.224 -0.3165 0.5404 -0.3759 25566TIP3 H241804 6.967 2.980 9.141 -1.6981 0.5880 -1.0539 25567TIP3 OH241805 3.597 5.433 12.050 0.2600 0.0613 0.1279 25567TIP3 H141806 3.660 5.436 11.978 -0.0212 -0.1160 -0.1282 25567TIP3 H241807 3.550 5.350 12.037 -0.0729 0.2256 0.2748 25568TIP3 OH241808 10.989 11.060 3.792 0.5357 0.4470 -0.4732 25568TIP3 H141809 11.011 10.983 3.739 -0.7638 -0.4909 0.2865 25568TIP3 H241810 10.933 11.025 3.862 -1.3737 2.2887 -0.9752 25569TIP3 OH241811 9.535 6.940 4.046 -0.4342 0.4907 -0.0489 25569TIP3 H141812 9.627 6.952 4.070 -0.0382 -0.5000 -1.0074 25569TIP3 H241813 9.520 7.005 3.977 -0.7432 1.3104 0.7663 25570TIP3 OH241814 5.781 10.202 1.450 0.0501 0.3543 0.0859 25570TIP3 H141815 5.859 10.249 1.480 0.2428 0.4984 -0.6088 25570TIP3 H241816 5.709 10.240 1.501 0.5015 -0.1775 1.1397 25571TIP3 OH241817 0.337 8.381 13.433 -0.3542 -0.8727 0.5843 25571TIP3 H141818 0.363 8.331 13.355 0.8664 0.5880 0.0127 25571TIP3 H241819 0.365 8.326 13.507 -0.2942 -1.6583 -0.0056 25572TIP3 OH241820 1.695 4.163 14.003 0.0417 0.0069 0.2109 25572TIP3 H141821 1.658 4.124 14.082 -1.6994 0.9363 -0.0820 25572TIP3 H241822 1.668 4.103 13.933 -0.1657 0.2309 0.0977 25573TIP3 OH241823 4.156 7.646 13.752 -0.0610 -0.2049 -0.3112 25573TIP3 H141824 4.127 7.630 13.841 -2.0309 -0.0087 -0.8787 25573TIP3 H241825 4.228 7.709 13.761 -1.0578 0.7924 1.0640 25574TIP3 OH241826 1.105 4.295 11.745 -0.0607 -0.6996 0.2603 25574TIP3 H141827 1.146 4.214 11.775 0.9989 -0.1836 0.2343 25574TIP3 H241828 1.175 4.342 11.699 -0.7425 0.0904 0.0096 25575TIP3 OH241829 6.789 9.539 0.721 -0.3929 0.3604 -0.1000 25575TIP3 H141830 6.787 9.464 0.780 0.0901 0.2568 -0.2114 25575TIP3 H241831 6.713 9.526 0.664 1.0887 -1.4456 -1.8138 25576TIP3 OH241832 10.808 2.765 2.219 -0.1193 -0.4081 0.0115 25576TIP3 H141833 10.778 2.684 2.177 -1.5743 0.2157 -0.2329 25576TIP3 H241834 10.727 2.814 2.235 0.6976 0.7897 0.5872 25577TIP3 OH241835 8.621 3.718 3.227 0.1126 -0.1100 -0.2678 25577TIP3 H141836 8.651 3.631 3.200 -0.1959 0.1040 -1.3140 25577TIP3 H241837 8.677 3.740 3.302 0.6637 -0.9098 -0.4347 25578TIP3 OH241838 10.112 8.500 11.154 0.0540 -0.1089 0.0594 25578TIP3 H141839 10.018 8.519 11.154 0.4555 2.1180 -0.4606 25578TIP3 H241840 10.130 8.469 11.065 0.0238 0.6115 -0.1966 25579TIP3 OH241841 8.270 9.984 4.313 0.3060 0.3074 -0.3412 25579TIP3 H141842 8.230 10.069 4.299 -2.0798 -0.0186 3.1825 25579TIP3 H241843 8.199 9.921 4.298 0.9512 -0.7241 0.7107 25580TIP3 OH241844 1.023 8.919 13.947 0.0007 -0.4445 0.2340 25580TIP3 H141845 1.008 8.957 14.033 2.4701 -0.5729 0.7845 25580TIP3 H241846 1.105 8.870 13.956 1.3080 0.9662 -2.5991 25581TIP3 OH241847 7.124 11.767 3.071 -0.6418 -0.7494 0.1523 25581TIP3 H141848 7.182 11.842 3.068 -0.1948 -0.9968 1.5938 25581TIP3 H241849 7.171 11.698 3.024 -1.7236 0.2260 -2.5783 25582TIP3 OH241850 0.724 5.296 9.267 0.0219 -0.1145 -0.1478 25582TIP3 H141851 0.700 5.249 9.187 2.7131 0.3907 -1.3624 25582TIP3 H241852 0.778 5.369 9.237 0.5026 0.5313 2.0923 25583TIP3 OH241853 4.584 10.070 9.764 0.3711 -0.0477 -0.1790 25583TIP3 H141854 4.492 10.064 9.739 0.0723 -0.3978 0.9967 25583TIP3 H241855 4.588 10.143 9.826 0.9211 0.0871 -0.3618 25584TIP3 OH241856 6.899 5.152 0.458 -0.1065 -0.2138 -0.4035 25584TIP3 H141857 6.858 5.116 0.536 -0.9867 -0.6354 -1.0440 25584TIP3 H241858 6.829 5.201 0.414 0.5070 0.4440 -0.6789 25585TIP3 OH241859 3.436 4.212 11.857 -0.5983 -0.1228 0.1354 25585TIP3 H141860 3.427 4.124 11.892 0.8316 -0.0637 0.7078 25585TIP3 H241861 3.525 4.215 11.823 -0.8494 0.9023 -0.4732 25586TIP3 OH241862 3.182 4.973 12.252 0.1703 -0.1412 0.6009 25586TIP3 H141863 3.155 4.882 12.255 0.5341 -0.3118 -0.6421 25586TIP3 H241864 3.275 4.970 12.233 0.4231 0.4915 1.6241 25587TIP3 OH241865 0.434 7.732 10.789 -0.3150 0.1632 -0.4460 25587TIP3 H141866 0.451 7.820 10.756 -2.1382 1.1824 1.1392 25587TIP3 H241867 0.340 7.719 10.773 -0.5253 -0.6290 1.2674 25588TIP3 OH241868 2.005 8.438 1.768 0.0998 0.0131 -0.0398 25588TIP3 H141869 2.083 8.383 1.777 0.0947 -0.0108 -0.1429 25588TIP3 H241870 2.021 8.490 1.689 -0.0681 -0.1220 -0.1625 25589TIP3 OH241871 3.876 4.411 12.286 -0.2939 0.5026 -0.5831 25589TIP3 H141872 3.883 4.481 12.220 0.0471 0.7589 -0.2781 25589TIP3 H241873 3.794 4.366 12.264 -0.6639 1.1723 -0.6170 25590TIP3 OH241874 11.198 4.091 13.480 -0.3942 -0.2800 0.1630 25590TIP3 H141875 11.207 4.157 13.549 1.1329 -0.9057 0.6025 25590TIP3 H241876 11.171 4.141 13.402 1.3739 0.9863 0.3116 25591TIP3 OH241877 5.424 9.357 10.033 -0.3354 -0.4685 0.8743 25591TIP3 H141878 5.329 9.372 10.027 -0.5974 -2.2478 0.0917 25591TIP3 H241879 5.454 9.359 9.943 0.1712 -1.1137 1.0273 25592TIP3 OH241880 9.981 10.573 2.494 -0.9057 -0.3238 0.1250 25592TIP3 H141881 10.060 10.544 2.540 -0.3164 3.4082 1.7858 25592TIP3 H241882 9.970 10.508 2.425 3.2767 -1.3769 0.1374 25593TIP3 OH241883 5.101 6.151 1.044 0.1714 -0.2447 -0.1620 25593TIP3 H141884 5.160 6.086 1.006 0.3585 -0.3549 0.3041 25593TIP3 H241885 5.029 6.158 0.981 -0.0119 -1.1404 -0.0709 25594TIP3 OH241886 5.322 4.770 1.458 -0.1648 -0.2974 -0.4507 25594TIP3 H141887 5.378 4.705 1.415 -0.6968 -1.1799 0.1672 25594TIP3 H241888 5.334 4.755 1.551 2.1327 2.5965 -0.1478 25595TIP3 OH241889 12.079 2.229 2.308 -0.6879 -0.6425 -0.8125 25595TIP3 H141890 12.060 2.308 2.256 -0.3188 -0.6515 -0.9677 25595TIP3 H241891 12.157 2.192 2.266 1.4517 0.9355 1.4967 25596TIP3 OH241892 1.269 11.051 11.029 0.4698 -0.4417 0.3360 25596TIP3 H141893 1.297 10.960 11.034 0.8867 -0.3626 -0.3242 25596TIP3 H241894 1.225 11.058 10.944 -0.0280 -0.1516 0.6125 25597TIP3 OH241895 1.450 3.503 11.607 -0.0566 -0.2513 0.1355 25597TIP3 H141896 1.479 3.591 11.631 0.1498 -0.4126 0.4964 25597TIP3 H241897 1.469 3.496 11.513 3.1746 -1.1010 0.7218 25598TIP3 OH241898 6.979 10.392 2.903 0.4421 0.2089 0.3037 25598TIP3 H141899 7.049 10.436 2.952 1.1801 -2.3178 1.7052 25598TIP3 H241900 6.899 10.418 2.947 0.8572 0.2211 1.0773 25599TIP3 OH241901 6.167 8.682 13.365 -0.2512 0.3660 -0.0207 25599TIP3 H141902 6.242 8.623 13.355 -0.1578 0.8192 -2.5607 25599TIP3 H241903 6.097 8.625 13.398 1.0712 -0.1113 2.1375 25600TIP3 OH241904 10.590 4.263 10.882 0.1389 0.0055 0.2553 25600TIP3 H141905 10.668 4.283 10.830 -0.4044 -0.1631 -0.6393 25600TIP3 H241906 10.520 4.253 10.818 -0.4569 -0.6519 0.9897 25601TIP3 OH241907 8.109 2.130 14.124 -0.1964 0.3398 0.1826 25601TIP3 H141908 8.066 2.075 14.058 1.3567 -0.3885 -0.2574 25601TIP3 H241909 8.171 2.072 14.168 2.1815 1.8826 -0.9398 25602TIP3 OH241910 7.762 8.251 12.143 0.4903 -0.6477 -0.8838 25602TIP3 H141911 7.724 8.258 12.055 2.5042 -0.5804 -1.8091 25602TIP3 H241912 7.750 8.338 12.181 -1.4353 -0.9950 -0.6011 25603TIP3 OH241913 11.150 2.007 10.736 -0.1142 0.7647 -0.1056 25603TIP3 H141914 11.214 2.003 10.665 -1.6528 0.4556 -1.5373 25603TIP3 H241915 11.069 1.974 10.697 -1.1659 1.1897 1.6232 25604TIP3 OH241916 0.424 6.266 9.125 -0.2135 -0.3127 0.1647 25604TIP3 H141917 0.493 6.293 9.065 -0.9480 -1.3228 -1.1886 25604TIP3 H241918 0.388 6.349 9.159 0.8120 0.2456 -0.0685 25605TIP3 OH241919 3.103 5.760 12.548 0.4095 0.5864 0.0129 25605TIP3 H141920 3.110 5.668 12.522 1.5094 0.8697 -0.7602 25605TIP3 H241921 3.095 5.808 12.465 0.2658 1.2301 0.3884 25606TIP3 OH241922 2.003 4.197 13.689 -0.0950 0.1032 -0.2398 25606TIP3 H141923 1.988 4.121 13.633 -0.2000 -0.1299 0.1042 25606TIP3 H241924 2.093 4.223 13.669 -0.1177 -0.0011 -0.4889 25607TIP3 OH241925 12.164 0.426 11.112 0.0240 0.1641 -0.1159 25607TIP3 H141926 12.239 0.378 11.146 0.0711 0.2013 -0.1678 25607TIP3 H241927 12.198 0.514 11.093 -0.6147 1.0755 2.4104 25608TIP3 OH241928 4.763 0.992 5.271 0.2065 0.6117 0.2490 25608TIP3 H141929 4.712 1.073 5.278 0.5383 0.7162 1.9621 25608TIP3 H241930 4.796 0.977 5.360 1.1249 -0.7790 -0.2930 25609TIP3 OH241931 2.602 8.172 1.214 -0.0132 -1.0938 -0.2143 25609TIP3 H141932 2.598 8.104 1.146 -1.1235 -0.0005 -1.2724 25609TIP3 H241933 2.538 8.237 1.188 0.9188 0.3238 0.8588 25610TIP3 OH241934 11.461 5.250 4.308 0.4572 -0.4108 0.2077 25610TIP3 H141935 11.475 5.201 4.389 1.3936 0.5330 0.6362 25610TIP3 H241936 11.454 5.182 4.240 1.4026 -1.1485 0.8210 25611TIP3 OH241937 5.535 10.160 13.179 0.3228 -0.1084 -0.4302 25611TIP3 H141938 5.533 10.237 13.122 2.5356 0.7173 0.4885 25611TIP3 H241939 5.476 10.182 13.251 0.2668 0.3704 -0.6190 25612TIP3 OH241940 6.802 8.830 4.223 0.1329 0.1136 0.2410 25612TIP3 H141941 6.719 8.854 4.182 0.8699 1.8904 -0.2736 25612TIP3 H241942 6.824 8.904 4.278 1.1572 -0.5460 0.7502 25613TIP3 OH241943 9.405 11.992 2.440 -0.2577 0.2199 -0.2099 25613TIP3 H141944 9.357 11.946 2.372 -0.5155 -0.9671 0.7332 25613TIP3 H241945 9.438 12.071 2.398 -0.7869 -0.2657 -1.5722 25614TIP3 OH241946 9.982 8.967 13.333 0.2566 -0.2234 0.1536 25614TIP3 H141947 9.900 8.962 13.284 -1.6282 1.9880 2.7347 25614TIP3 H241948 10.041 9.017 13.277 0.3894 -2.7782 -2.2329 25615TIP3 OH241949 0.731 10.236 11.903 -0.0266 0.0748 -0.0429 25615TIP3 H141950 0.677 10.253 11.980 -2.2526 0.5646 -1.6206 25615TIP3 H241951 0.766 10.322 11.879 -2.4290 0.6988 -1.6862 25616TIP3 OH241952 5.749 10.913 10.964 0.0281 0.3477 0.5740 25616TIP3 H141953 5.713 10.967 10.894 0.4192 -2.4073 -1.9376 25616TIP3 H241954 5.675 10.862 10.996 0.2935 -0.0651 0.5347 25617TIP3 OH241955 2.847 10.123 3.584 0.9228 -0.2844 -0.1239 25617TIP3 H141956 2.938 10.141 3.609 0.5244 -0.6154 1.7190 25617TIP3 H241957 2.795 10.180 3.641 -0.0449 -0.7414 -0.5329 25618TIP3 OH241958 6.965 11.928 10.472 0.1117 0.1475 0.1319 25618TIP3 H141959 7.018 11.860 10.515 -0.0283 0.7151 1.2396 25618TIP3 H241960 6.934 11.886 10.392 0.9097 -0.7378 0.2575 25619TIP3 OH241961 7.346 11.016 4.499 -0.0143 0.4436 -0.1934 25619TIP3 H141962 7.407 10.944 4.510 -1.9756 -1.2692 0.1277 25619TIP3 H241963 7.394 11.094 4.528 1.2871 -1.1222 2.1325 25620TIP3 OH241964 11.539 5.608 9.066 0.2153 -0.0150 -0.3161 25620TIP3 H141965 11.607 5.671 9.041 1.9482 -2.2825 -1.7122 25620TIP3 H241966 11.488 5.596 8.987 -1.5279 1.1870 0.5555 25621TIP3 OH241967 5.405 4.648 4.999 -0.4210 0.0358 0.1026 25621TIP3 H141968 5.406 4.553 5.004 2.5335 -0.1927 -2.0054 25621TIP3 H241969 5.313 4.672 4.990 -1.2394 -2.5686 0.8857 25622TIP3 OH241970 10.673 8.726 0.519 -0.0407 -0.1031 -0.3377 25622TIP3 H141971 10.701 8.793 0.457 1.3394 -1.1881 -0.9453 25622TIP3 H241972 10.752 8.673 0.535 -1.3800 -2.4419 -0.9745 25623TIP3 OH241973 3.316 10.115 11.481 0.1127 0.0280 0.4748 25623TIP3 H141974 3.247 10.075 11.533 0.6793 -0.2931 0.9932 25623TIP3 H241975 3.287 10.205 11.467 -0.2952 -0.0367 0.8916 25624TIP3 OH241976 5.103 4.063 3.897 0.8105 -0.3699 -0.8081 25624TIP3 H141977 5.108 4.032 3.988 0.8411 0.6561 -0.4486 25624TIP3 H241978 5.010 4.067 3.878 0.7158 1.2003 -0.1674 25625TIP3 OH241979 11.617 8.583 13.402 0.4572 0.0788 0.8340 25625TIP3 H141980 11.541 8.634 13.374 1.3838 -0.1986 -2.6396 25625TIP3 H241981 11.582 8.523 13.468 -1.9941 1.0224 0.4975 25626TIP3 OH241982 4.713 7.815 12.717 -0.0626 0.2578 0.2119 25626TIP3 H141983 4.629 7.856 12.740 0.6658 2.0069 -0.0842 25626TIP3 H241984 4.739 7.858 12.636 1.0988 -0.3069 0.2676 25627TIP3 OH241985 2.504 5.426 11.255 -0.3460 0.2099 -0.0804 25627TIP3 H141986 2.474 5.367 11.186 -1.4685 -0.9937 1.3965 25627TIP3 H241987 2.558 5.372 11.312 2.1404 1.6112 -0.9120 25628TIP3 OH241988 9.600 1.810 2.846 -0.3272 -0.2173 0.2877 25628TIP3 H141989 9.659 1.817 2.921 0.0728 -2.3107 0.2485 25628TIP3 H241990 9.657 1.822 2.770 -0.3858 0.1088 0.2977 25629TIP3 OH241991 2.150 2.469 11.135 -0.1332 -0.1493 -0.5233 25629TIP3 H141992 2.167 2.563 11.131 -1.8519 0.2086 -0.0517 25629TIP3 H241993 2.058 2.459 11.110 -0.1272 -1.6555 -0.0836 25630TIP3 OH241994 9.232 9.684 2.183 0.0007 -0.1134 0.1275 25630TIP3 H141995 9.250 9.747 2.114 -0.0139 2.1887 2.1230 25630TIP3 H241996 9.150 9.713 2.222 0.2685 -1.0193 1.4493 25631TIP3 OH241997 11.716 2.961 4.355 0.0739 0.0914 0.0636 25631TIP3 H141998 11.688 3.017 4.282 1.3040 2.2618 1.1455 25631TIP3 H241999 11.803 2.931 4.330 1.0633 1.8976 1.0706 25632TIP3 OH242000 9.003 7.985 9.305 -0.1094 0.3376 -0.0322 25632TIP3 H142001 8.938 8.044 9.268 -0.5878 0.2491 0.6532 25632TIP3 H242002 9.075 7.985 9.241 1.4236 4.2361 1.3822 25633TIP3 OH242003 7.831 9.565 1.443 0.0440 0.0797 -0.4752 25633TIP3 H142004 7.876 9.496 1.396 0.5932 1.5819 -2.2977 25633TIP3 H242005 7.897 9.602 1.502 0.2380 0.1132 -0.7119 25634TIP3 OH242006 4.049 4.709 13.127 0.1583 0.0562 0.1020 25634TIP3 H142007 4.028 4.799 13.102 0.3932 0.0667 -0.0658 25634TIP3 H242008 3.974 4.658 13.097 0.2178 0.1369 -0.1958 25635TIP3 OH242009 10.387 6.311 11.439 0.4142 0.3606 0.1062 25635TIP3 H142010 10.396 6.217 11.421 2.3517 0.0434 2.2505 25635TIP3 H242011 10.319 6.316 11.506 0.9891 0.3486 0.7054 25636TIP3 OH242012 6.061 3.022 0.281 0.6314 0.5034 -0.4565 25636TIP3 H142013 6.119 3.076 0.227 0.3740 -0.1878 -1.4659 25636TIP3 H242014 5.985 3.007 0.225 0.2437 -0.0287 0.2039 25637TIP3 OH242015 10.548 2.339 4.423 0.1473 -0.3369 -0.0027 25637TIP3 H142016 10.631 2.361 4.381 -0.4444 -0.7467 -1.4549 25637TIP3 H242017 10.485 2.401 4.386 -0.7333 -1.8049 -1.0946 25638TIP3 OH242018 0.159 4.265 13.028 0.1893 -0.3475 -0.0418 25638TIP3 H142019 0.216 4.223 12.963 3.4811 0.6952 1.9224 25638TIP3 H242020 0.099 4.319 12.977 0.9768 -1.4642 -2.2595 25639TIP3 OH242021 5.409 6.254 5.003 -0.1437 0.3659 0.8702 25639TIP3 H142022 5.315 6.267 5.007 -0.0686 0.8200 1.1344 25639TIP3 H242023 5.425 6.179 5.061 -0.7009 -1.6992 -1.4548 25640TIP3 OH242024 0.621 9.801 0.361 -0.0041 0.5201 -0.9945 25640TIP3 H142025 0.581 9.734 0.416 -0.2923 1.4432 -0.0357 25640TIP3 H242026 0.708 9.814 0.399 -1.4459 3.7436 1.6981 25641TIP3 OH242027 3.723 11.038 4.015 -0.9249 0.1495 0.4543 25641TIP3 H142028 3.788 11.101 4.047 -1.0952 0.6232 -0.1192 25641TIP3 H242029 3.765 10.953 4.027 0.9561 0.5374 -2.3384 25642TIP3 OH242030 6.519 7.544 8.983 0.2462 -0.1426 0.7270 25642TIP3 H142031 6.467 7.478 8.937 0.7738 -0.0830 0.0217 25642TIP3 H242032 6.501 7.626 8.937 1.6935 -0.2892 -0.1872 25643TIP3 OH242033 12.087 7.476 5.527 0.6701 -0.3545 0.5623 25643TIP3 H142034 12.104 7.387 5.496 2.9462 0.6227 -1.3186 25643TIP3 H242035 12.173 7.518 5.529 -0.3800 1.9627 0.9313 25644TIP3 OH242036 7.871 0.354 10.059 0.1263 0.1051 -0.0351 25644TIP3 H142037 7.828 0.294 9.998 -2.0118 -0.0609 1.5142 25644TIP3 H242038 7.935 0.299 10.106 -0.6368 -0.5951 0.2157 25645TIP3 OH242039 0.198 4.194 0.576 0.5628 -0.0548 -0.0347 25645TIP3 H142040 0.267 4.236 0.627 -0.3267 -0.2798 1.3789 25645TIP3 H242041 0.154 4.267 0.531 0.0305 0.3948 1.1693 25646TIP3 OH242042 3.512 5.478 11.613 -0.0996 0.2596 -1.0490 25646TIP3 H142043 3.436 5.503 11.560 -1.0940 -0.5000 -0.0244 25646TIP3 H242044 3.475 5.434 11.690 1.3282 0.7808 -0.0085 25647TIP3 OH242045 2.295 7.709 4.546 -1.0785 0.3145 -0.0225 25647TIP3 H142046 2.360 7.639 4.546 0.3331 1.5577 0.1935 25647TIP3 H242047 2.212 7.666 4.526 -0.2941 -1.4241 0.3002 25648TIP3 OH242048 7.189 3.601 11.069 -0.2575 0.1225 0.1155 25648TIP3 H142049 7.246 3.634 11.138 0.6577 -0.7555 -0.2040 25648TIP3 H242050 7.155 3.518 11.102 -1.1447 0.4951 0.1815 25649TIP3 OH242051 5.338 5.704 9.824 -0.6140 -0.5466 0.4297 25649TIP3 H142052 5.429 5.731 9.838 -0.4425 -1.2386 0.7261 25649TIP3 H242053 5.303 5.693 9.912 -0.9904 -0.2735 0.3136 25650TIP3 OH242054 5.851 2.423 13.959 -0.4411 -0.5000 0.2844 25650TIP3 H142055 5.764 2.451 13.932 0.2508 0.3156 -1.2304 25650TIP3 H242056 5.846 2.418 14.054 -1.4597 1.8889 0.4202 25651TIP3 OH242057 1.210 10.638 2.922 -0.3176 -0.1687 -0.6252 25651TIP3 H142058 1.288 10.673 2.879 -1.3767 0.6095 -2.0163 25651TIP3 H242059 1.233 10.633 3.014 1.0143 1.0878 -0.8489 25652TIP3 OH242060 5.924 10.247 4.412 0.6479 -0.5855 -0.5882 25652TIP3 H142061 5.923 10.312 4.341 -0.4995 0.3229 0.2015 25652TIP3 H242062 5.964 10.170 4.374 -1.7658 -0.8412 -2.9148 25653TIP3 OH242063 11.595 5.026 12.461 0.4264 0.2717 0.0913 25653TIP3 H142064 11.662 5.087 12.494 2.9951 -1.9270 -0.6763 25653TIP3 H242065 11.559 4.986 12.539 0.0655 1.4005 0.5231 25654TIP3 OH242066 4.355 2.168 9.760 0.1617 -0.1500 0.2710 25654TIP3 H142067 4.436 2.140 9.717 0.1043 -1.2397 0.8429 25654TIP3 H242068 4.374 2.256 9.792 1.0537 -0.3209 0.2307 25655TIP3 OH242069 4.068 2.839 11.699 -0.6540 0.5952 -0.3990 25655TIP3 H142070 4.111 2.782 11.635 1.5221 0.8652 0.7048 25655TIP3 H242071 3.975 2.834 11.678 -0.2149 -0.9333 -2.2474 25656TIP3 OH242072 3.694 4.762 4.261 -0.1581 -0.3342 0.5648 25656TIP3 H142073 3.763 4.799 4.206 -0.0538 4.0014 3.1617 25656TIP3 H242074 3.740 4.708 4.324 0.3697 -0.6629 -0.0875 25657TIP3 OH242075 0.098 10.174 12.278 -0.3673 0.3514 0.1683 25657TIP3 H142076 0.057 10.141 12.358 -1.1867 1.4485 0.2336 25657TIP3 H242077 0.158 10.242 12.309 -0.4340 0.5432 -0.1258 25658TIP3 OH242078 7.683 6.655 11.984 -0.4613 -0.2582 -0.1956 25658TIP3 H142079 7.754 6.704 11.943 1.8300 -1.1788 2.3433 25658TIP3 H242080 7.615 6.721 12.001 0.6525 1.1077 -0.8601 25659TIP3 OH242081 0.153 10.483 14.041 0.0249 0.2277 0.1676 25659TIP3 H142082 0.159 10.561 14.095 0.3816 -0.2017 0.7694 25659TIP3 H242083 0.242 10.473 14.005 -0.2938 0.6972 -0.7745 25660TIP3 OH242084 4.851 11.017 1.813 -0.1967 0.0501 0.1350 25660TIP3 H142085 4.944 11.027 1.832 0.0251 0.9710 -1.2828 25660TIP3 H242086 4.817 11.106 1.812 -1.1117 -0.2757 0.6378 25661TIP3 OH242087 9.386 10.787 3.693 0.2708 0.1168 -0.6003 25661TIP3 H142088 9.438 10.707 3.683 0.7449 0.2284 0.7718 25661TIP3 H242089 9.299 10.756 3.721 0.1503 0.0272 -1.0774 25662TIP3 OH242090 7.245 7.691 10.071 -0.1586 0.0697 0.3597 25662TIP3 H142091 7.265 7.782 10.094 -0.7360 0.5154 -0.8154 25662TIP3 H242092 7.158 7.695 10.031 0.5638 -0.7135 -1.3829 25663TIP3 OH242093 8.727 10.257 10.281 -0.2085 -1.2880 0.3939 25663TIP3 H142094 8.736 10.208 10.363 -0.9157 1.2628 2.1381 25663TIP3 H242095 8.817 10.284 10.259 -0.1884 -0.5058 1.3625 25664TIP3 OH242096 12.203 5.667 10.335 0.3165 -0.0497 0.3959 25664TIP3 H142097 12.162 5.702 10.256 1.1467 -0.4589 -0.2414 25664TIP3 H242098 12.256 5.739 10.369 -0.3481 0.2498 0.8087 25665TIP3 OH242099 0.719 10.521 9.927 -0.7501 0.2908 -0.0232 25665TIP3 H142100 0.671 10.501 9.847 -1.5013 -0.1367 0.5140 25665TIP3 H242101 0.774 10.595 9.904 1.6148 -1.8415 -1.9178 25666TIP3 OH242102 9.860 5.838 11.383 0.3300 -0.1722 -0.3506 25666TIP3 H142103 9.827 5.785 11.310 1.3782 1.1318 -1.8281 25666TIP3 H242104 9.936 5.884 11.347 -0.2044 1.9174 1.0043 25667TIP3 OH242105 11.497 1.298 11.527 -0.1068 0.0650 -0.4404 25667TIP3 H142106 11.588 1.326 11.542 -0.4001 -0.0163 1.8432 25667TIP3 H242107 11.497 1.205 11.549 -0.6334 -0.0765 -1.0149 25668TIP3 OH242108 1.426 3.324 1.870 0.1083 0.2905 0.3767 25668TIP3 H142109 1.472 3.265 1.930 -0.1387 -0.4012 -0.1085 25668TIP3 H242110 1.382 3.266 1.808 0.2340 0.9911 -0.3866 25669TIP3 OH242111 5.256 8.732 13.171 -0.1376 -0.0754 -0.0615 25669TIP3 H142112 5.203 8.665 13.214 -1.0561 0.8402 0.2724 25669TIP3 H242113 5.224 8.815 13.207 0.9926 0.5458 -0.4457 25670TIP3 OH242114 5.087 4.856 1.993 0.2539 0.0367 0.0415 25670TIP3 H142115 5.026 4.848 2.067 0.9151 3.2233 1.1223 25670TIP3 H242116 5.174 4.853 2.034 0.6256 2.0367 -0.4637 25671TIP3 OH242117 0.743 9.528 5.250 -0.4555 -0.1512 0.0150 25671TIP3 H142118 0.729 9.479 5.168 -2.8472 -0.5942 0.6235 25671TIP3 H242119 0.820 9.486 5.289 1.7343 1.0471 -2.6449 25672TIP3 OH242120 3.805 10.066 3.381 -0.1184 0.2541 -0.0109 25672TIP3 H142121 3.765 10.152 3.363 0.0185 0.0573 -1.3380 25672TIP3 H242122 3.877 10.086 3.441 -0.0038 1.0909 -0.4051 25673TIP3 OH242123 8.724 11.145 10.192 -0.9296 0.0214 0.0444 25673TIP3 H142124 8.692 11.067 10.238 -0.2916 0.3750 1.1103 25673TIP3 H242125 8.696 11.219 10.247 -1.4116 0.5539 -0.8822 25674TIP3 OH242126 0.119 4.544 1.602 0.5529 -0.2583 0.0548 25674TIP3 H142127 0.080 4.484 1.538 0.9136 -1.7370 1.1515 25674TIP3 H242128 0.063 4.621 1.601 0.2847 -0.4330 -1.6834 25675TIP3 OH242129 10.206 3.431 13.491 -0.0364 0.1802 -0.0255 25675TIP3 H142130 10.231 3.339 13.484 -2.0465 -0.4270 0.1233 25675TIP3 H242131 10.268 3.468 13.553 1.1675 -0.9069 -0.5193 25676TIP3 OH242132 0.103 0.907 1.920 0.2456 0.1828 0.2418 25676TIP3 H142133 0.137 0.855 1.848 -1.3690 -1.3499 0.5150 25676TIP3 H242134 0.104 0.997 1.887 1.5544 -0.2083 -0.8618 25677TIP3 OH242135 3.300 9.344 11.609 0.1739 -0.0204 0.3164 25677TIP3 H142136 3.357 9.350 11.686 -0.1975 -1.4224 0.7165 25677TIP3 H242137 3.361 9.347 11.535 0.5349 1.3165 0.6399 25678TIP3 OH242138 9.265 2.149 0.355 -0.1443 -0.6066 0.1820 25678TIP3 H142139 9.282 2.077 0.295 -0.3466 -1.2400 0.8619 25678TIP3 H242140 9.345 2.202 0.352 0.5632 -1.6000 0.6795 25679TIP3 OH242141 2.670 2.800 2.867 -0.0445 0.2911 -0.4443 25679TIP3 H142142 2.765 2.805 2.872 -0.0667 0.3123 -0.0268 25679TIP3 H242143 2.653 2.713 2.830 0.1215 0.0123 0.1235 25680TIP3 OH242144 10.202 9.207 10.589 -0.7395 -0.4416 0.5224 25680TIP3 H142145 10.146 9.158 10.649 -0.5364 0.9800 1.9706 25680TIP3 H242146 10.256 9.141 10.546 -0.3958 -1.5124 2.4802 25681TIP3 OH242147 2.809 1.028 4.900 -0.7360 -0.3514 0.3562 25681TIP3 H142148 2.853 1.082 4.834 -2.8142 -0.1027 -0.8916 25681TIP3 H242149 2.816 0.938 4.866 -0.5397 -0.4045 0.5368 25682TIP3 OH242150 4.754 5.191 11.453 0.1863 0.1602 0.4906 25682TIP3 H142151 4.731 5.283 11.465 -0.2016 0.0067 0.9620 25682TIP3 H242152 4.673 5.144 11.471 0.3507 -0.2665 0.1236 25683TIP3 OH242153 10.675 2.190 12.942 -0.0552 -0.2968 -0.2613 25683TIP3 H142154 10.616 2.134 12.891 -0.6240 1.5142 -1.7131 25683TIP3 H242155 10.624 2.214 13.019 -0.2297 -0.8469 -0.2013 25684TIP3 OH242156 10.500 12.053 10.601 -1.0575 0.3791 0.4144 25684TIP3 H142157 10.478 12.111 10.528 1.0084 -0.5393 -1.0395 25684TIP3 H242158 10.425 11.994 10.608 -0.6532 -0.5278 -2.0759 25685TIP3 OH242159 6.354 3.347 0.819 0.0348 -0.3970 -0.0298 25685TIP3 H142160 6.288 3.282 0.843 -0.8374 1.2365 2.2436 25685TIP3 H242161 6.359 3.340 0.723 -1.3943 -2.4586 -0.0399 25686TIP3 OH242162 5.709 11.098 10.301 -0.1961 0.2116 -0.5023 25686TIP3 H142163 5.717 11.180 10.251 0.7045 0.5543 0.1787 25686TIP3 H242164 5.787 11.096 10.356 0.2607 -1.5516 -1.1488 25687TIP3 OH242165 6.394 11.964 8.665 0.4115 -0.0703 -0.1014 25687TIP3 H142166 6.457 11.898 8.636 1.4060 0.7680 0.1252 25687TIP3 H242167 6.422 12.045 8.623 -1.3251 0.0595 -1.0848 25688TIP3 OH242168 7.068 11.054 9.710 0.6158 -0.0974 0.4066 25688TIP3 H142169 6.980 11.034 9.676 -0.0500 1.4960 1.1010 25688TIP3 H242170 7.098 10.972 9.749 -0.3461 -0.8063 -0.3004 25689TIP3 OH242171 2.112 9.581 0.189 -0.1030 0.5919 -0.1783 25689TIP3 H142172 2.154 9.664 0.211 -0.2599 0.3833 0.9500 25689TIP3 H242173 2.026 9.586 0.229 0.0733 -0.3166 0.3346 25690TIP3 OH242174 8.785 7.811 2.253 0.0434 0.7605 0.4817 25690TIP3 H142175 8.735 7.730 2.241 2.0204 -0.6638 1.2464 25690TIP3 H242176 8.752 7.848 2.335 -2.7483 2.2644 -1.1862 25691TIP3 OH242177 9.551 0.483 12.420 0.2536 0.6067 0.0622 25691TIP3 H142178 9.627 0.430 12.443 0.0045 -0.3395 -1.1756 25691TIP3 H242179 9.586 0.571 12.407 1.1766 0.1391 -0.6920 25692TIP3 OH242180 1.776 9.171 11.093 0.5738 -0.3263 -0.5216 25692TIP3 H142181 1.738 9.256 11.073 -0.9748 -0.6142 0.9810 25692TIP3 H242182 1.751 9.115 11.020 -0.4526 -0.0707 -0.3780 25693TIP3 OH242183 8.759 7.372 9.184 0.1372 -0.1222 -0.1109 25693TIP3 H142184 8.844 7.417 9.190 0.3805 -0.5211 -0.4402 25693TIP3 H242185 8.716 7.412 9.109 1.4782 -2.2132 -2.1336 25694TIP3 OH242186 3.880 2.880 1.669 0.1819 -0.3889 0.1138 25694TIP3 H142187 3.817 2.924 1.613 -2.2810 -1.2256 2.0145 25694TIP3 H242188 3.937 2.949 1.701 -1.0622 0.7635 -0.0883 25695TIP3 OH242189 5.431 4.201 0.862 -0.4965 -0.3102 0.5447 25695TIP3 H142190 5.354 4.172 0.814 -0.4783 -1.0532 0.9389 25695TIP3 H242191 5.397 4.238 0.943 -0.4744 -0.0637 0.4403 25696TIP3 OH242192 0.931 5.216 11.994 0.0375 -0.7254 -0.0845 25696TIP3 H142193 0.890 5.161 11.927 -0.5188 1.4429 -1.6086 25696TIP3 H242194 0.858 5.262 12.036 0.4849 -1.1519 1.2324 25697TIP3 OH242195 0.214 10.091 0.148 -0.1574 0.1635 0.1032 25697TIP3 H142196 0.233 9.998 0.133 -2.4081 -0.3131 -0.0837 25697TIP3 H242197 0.201 10.097 0.243 1.1488 0.5707 0.2844 25698TIP3 OH242198 3.725 7.974 12.376 -0.9621 0.2727 0.3854 25698TIP3 H142199 3.662 7.994 12.307 1.3885 2.4826 -1.3142 25698TIP3 H242200 3.711 8.041 12.442 0.3921 1.6378 -0.6419 25699TIP3 OH242201 9.396 0.777 13.499 0.0733 -0.4805 0.5376 25699TIP3 H142202 9.359 0.764 13.411 0.3530 -0.6613 0.4470 25699TIP3 H242203 9.375 0.868 13.520 0.3846 -0.3024 0.1033 25700TIP3 OH242204 10.365 8.606 12.976 -0.4703 0.0623 0.1852 25700TIP3 H142205 10.347 8.609 12.882 -0.6026 -0.6564 0.1859 25700TIP3 H242206 10.296 8.551 13.012 0.1001 -0.4087 0.5734 25701TIP3 OH242207 8.916 8.713 1.836 -0.0625 -0.0139 -0.8262 25701TIP3 H142208 8.914 8.807 1.820 0.8767 0.3143 0.7469 25701TIP3 H242209 8.824 8.688 1.844 -0.2904 1.0279 0.0292 25702TIP3 OH242210 4.828 12.245 4.345 0.2915 0.9886 -0.5747 25702TIP3 H142211 4.747 12.213 4.306 0.6807 0.5715 -1.0695 25702TIP3 H242212 4.875 0.024 4.272 0.2917 1.7152 -0.1787 25703TIP3 OH242213 5.748 9.385 4.158 -0.2645 -0.2879 0.2167 25703TIP3 H142214 5.706 9.472 4.155 -0.2313 -0.2093 1.5019 25703TIP3 H242215 5.676 9.324 4.143 -0.2979 -0.0573 -0.6537 25704TIP3 OH242216 1.546 8.318 4.098 0.1749 -0.0321 0.0994 25704TIP3 H142217 1.604 8.319 4.174 -0.5086 0.6127 0.6313 25704TIP3 H242218 1.487 8.244 4.112 -1.3869 1.3754 1.3455 25705TIP3 OH242219 5.831 3.936 13.847 -0.4346 0.4372 -0.0509 25705TIP3 H142220 5.911 3.939 13.794 -0.9070 0.3401 -0.7752 25705TIP3 H242221 5.774 4.002 13.809 -1.0816 -0.1757 -0.1601 25706TIP3 OH242222 5.017 1.501 10.851 0.1270 0.2543 0.1674 25706TIP3 H142223 5.064 1.428 10.811 -2.2530 -1.4712 0.2714 25706TIP3 H242224 4.978 1.464 10.930 -0.8650 1.7131 0.4077 25707TIP3 OH242225 5.766 9.119 3.945 -0.1917 0.2270 0.3092 25707TIP3 H142226 5.678 9.137 3.911 -0.0963 -0.8369 -0.5672 25707TIP3 H242227 5.761 9.029 3.976 0.9545 -0.3268 -1.0439 25708TIP3 OH242228 6.949 8.498 11.142 -0.2176 0.2880 -0.2468 25708TIP3 H142229 6.893 8.506 11.219 -1.1118 0.4337 -0.8958 25708TIP3 H242230 7.006 8.423 11.161 -0.1848 0.5409 0.6930 25709TIP3 OH242231 8.415 9.705 10.510 0.0130 -0.4644 0.1485 25709TIP3 H142232 8.448 9.790 10.480 1.2823 -0.4341 1.4907 25709TIP3 H242233 8.408 9.714 10.605 -1.0378 -1.4825 0.2009 25710TIP3 OH242234 8.250 2.334 0.243 0.0040 -0.0783 -0.5686 25710TIP3 H142235 8.325 2.382 0.278 -1.3289 2.2478 -0.6479 25710TIP3 H242236 8.175 2.389 0.266 -1.7864 -2.6301 0.1059 25711TIP3 OH242237 11.478 6.733 12.660 -0.3465 -0.1268 0.5130 25711TIP3 H142238 11.557 6.681 12.648 0.3722 0.1703 3.3435 25711TIP3 H242239 11.504 6.822 12.635 -0.9884 -0.6139 -2.2843 25712TIP3 OH242240 1.642 9.387 2.194 -0.9800 0.2331 0.1597 25712TIP3 H142241 1.610 9.420 2.278 -0.0942 -0.4435 0.7773 25712TIP3 H242242 1.726 9.432 2.182 -1.5784 1.1246 -0.8896 25713TIP3 OH242243 2.559 10.127 13.054 0.2709 0.6607 0.8909 25713TIP3 H142244 2.638 10.080 13.083 -0.3802 0.3226 2.2127 25713TIP3 H242245 2.505 10.132 13.133 -1.2282 0.4906 -0.0890 25714TIP3 OH242246 1.756 2.221 10.449 -0.6550 -0.4422 0.6214 25714TIP3 H142247 1.753 2.312 10.420 -0.6264 -0.5726 0.2056 25714TIP3 H242248 1.844 2.191 10.424 -0.8036 -0.7008 0.4110 25715TIP3 OH242249 9.961 7.851 11.225 -0.2027 -0.1656 -0.5478 25715TIP3 H142250 10.031 7.796 11.259 1.8060 0.2850 -3.6429 25715TIP3 H242251 9.973 7.936 11.269 0.4281 -0.4405 -0.1803 25716TIP3 OH242252 1.344 2.883 1.726 0.0272 -0.3540 0.5509 25716TIP3 H142253 1.340 2.855 1.634 -2.2769 0.6353 0.2837 25716TIP3 H242254 1.427 2.929 1.733 0.7201 -1.3231 -0.7490 25717TIP3 OH242255 3.952 11.621 1.824 -0.3150 -0.3657 0.6946 25717TIP3 H142256 4.039 11.595 1.855 0.0649 0.5236 0.3969 25717TIP3 H242257 3.961 11.626 1.729 -0.8812 -0.9206 0.6053 25718TIP3 OH242258 9.145 6.662 1.268 -0.4329 -0.5227 0.0773 25718TIP3 H142259 9.236 6.639 1.286 0.2153 1.9409 0.2709 25718TIP3 H242260 9.108 6.681 1.354 -0.5137 0.4822 -0.1677 25719TIP3 OH242261 9.842 2.389 0.586 0.0271 0.1600 -0.6361 25719TIP3 H142262 9.877 2.366 0.672 0.9654 0.5255 -0.9085 25719TIP3 H242263 9.801 2.309 0.554 1.3014 -0.5158 -0.6287 25720TIP3 OH242264 1.089 8.522 1.454 0.0366 0.5197 -0.7403 25720TIP3 H142265 1.051 8.435 1.444 -0.5592 0.8114 -1.0691 25720TIP3 H242266 1.108 8.551 1.365 -1.0174 1.2592 -0.7527 25721TIP3 OH242267 0.354 2.254 3.204 -0.2658 -0.0655 -0.5141 25721TIP3 H142268 0.347 2.162 3.179 -2.8833 0.3281 -1.5758 25721TIP3 H242269 0.296 2.262 3.280 2.1414 0.2047 1.4038 25722TIP3 OH242270 7.465 9.592 0.724 -0.0476 0.3383 0.6677 25722TIP3 H142271 7.443 9.621 0.636 -2.8304 -0.2429 1.0761 25722TIP3 H242272 7.550 9.549 0.715 -0.2750 0.2912 -1.7281 25723TIP3 OH242273 11.089 9.610 10.454 0.3415 -0.4367 0.3791 25723TIP3 H142274 11.162 9.597 10.393 -1.1830 2.2214 -2.2888 25723TIP3 H242275 11.108 9.694 10.495 0.0460 -0.9860 1.6818 25724TIP3 OH242276 5.868 3.866 2.653 0.1902 0.3441 0.6868 25724TIP3 H142277 5.784 3.909 2.659 -0.3255 -0.6083 0.5455 25724TIP3 H242278 5.879 3.821 2.737 -0.1918 -0.8246 0.1410 25725TIP3 OH242279 9.705 3.173 5.561 0.1456 -0.4193 0.6087 25725TIP3 H142280 9.759 3.095 5.571 1.1964 0.4483 2.0505 25725TIP3 H242281 9.764 3.246 5.582 -0.2246 0.9767 -2.5366 25726TIP3 OH242282 9.787 11.636 2.267 -0.0959 0.0994 0.1586 25726TIP3 H142283 9.773 11.731 2.273 1.5556 0.3377 0.9204 25726TIP3 H242284 9.850 11.617 2.337 -0.0803 -1.4940 -0.2568 25727TIP3 OH242285 0.783 4.510 0.229 0.3409 0.4706 -0.2014 25727TIP3 H142286 0.773 4.462 0.311 0.1542 1.2669 0.2580 25727TIP3 H242287 0.866 4.557 0.238 2.2471 -2.2568 -1.9844 25728TIP3 OH242288 4.327 4.578 1.306 0.2375 0.0957 -0.4304 25728TIP3 H142289 4.377 4.652 1.271 0.3835 0.3469 0.2877 25728TIP3 H242290 4.285 4.539 1.229 0.5894 0.5994 -0.8873 25729TIP3 OH242291 3.851 7.078 9.732 0.4242 -0.5983 -0.4846 25729TIP3 H142292 3.933 7.099 9.777 0.4814 2.0316 -1.6220 25729TIP3 H242293 3.787 7.066 9.802 1.0818 0.7301 0.3892 25730TIP3 OH242294 7.740 3.681 1.108 0.2639 -0.2847 -0.2236 25730TIP3 H142295 7.796 3.737 1.162 0.5284 0.3610 -1.1361 25730TIP3 H242296 7.746 3.719 1.021 -1.6839 -0.1575 -0.3371 25731TIP3 OH242297 0.489 8.865 5.917 0.6695 0.4339 0.5168 25731TIP3 H142298 0.494 8.937 5.855 1.1599 -0.4163 -0.4627 25731TIP3 H242299 0.574 8.822 5.912 0.6947 0.3012 1.7364 25732TIP3 OH242300 7.050 4.478 3.311 -0.6778 0.7794 0.1869 25732TIP3 H142301 6.988 4.405 3.314 -0.6522 0.7874 1.5732 25732TIP3 H242302 7.117 4.456 3.375 0.5065 1.0203 -0.9142 25733TIP3 OH242303 7.405 10.830 10.038 0.1966 0.4112 -0.0668 25733TIP3 H142304 7.370 10.848 10.125 0.2916 -0.9409 0.2691 25733TIP3 H242305 7.450 10.746 10.047 -1.1324 -0.5392 -1.7796 25734TIP3 OH242306 1.592 9.872 12.758 0.0117 -0.5079 0.5340 25734TIP3 H142307 1.615 9.927 12.683 2.0191 -0.2828 1.2609 25734TIP3 H242308 1.513 9.913 12.794 0.2394 0.6404 -0.2119 25735TIP3 OH242309 5.557 2.384 9.989 -0.0274 -0.4184 0.4476 25735TIP3 H142310 5.577 2.392 10.083 -1.4704 0.3085 0.7142 25735TIP3 H242311 5.640 2.406 9.946 0.1802 1.0572 1.5252 25736TIP3 OH242312 0.510 7.827 4.762 0.0475 -0.0207 0.3799 25736TIP3 H142313 0.496 7.911 4.718 -0.1903 0.6135 1.6192 25736TIP3 H242314 0.601 7.831 4.792 -0.3271 0.2994 1.4788 25737TIP3 OH242315 9.731 9.242 12.969 -0.3651 0.3234 0.0297 25737TIP3 H142316 9.700 9.224 12.880 0.1265 1.6485 -0.4373 25737TIP3 H242317 9.698 9.329 12.989 -0.7046 -0.0700 1.2795 25738TIP3 OH242318 9.359 3.508 11.647 -0.1679 -0.1063 0.1362 25738TIP3 H142319 9.436 3.554 11.682 0.0229 0.5381 -1.0884 25738TIP3 H242320 9.338 3.444 11.715 1.1736 0.0072 0.7079 25739TIP3 OH242321 10.068 10.747 11.757 0.0029 -0.0862 0.7928 25739TIP3 H142322 10.008 10.704 11.698 0.7376 -1.4440 0.9973 25739TIP3 H242323 10.140 10.685 11.769 1.2077 1.2716 0.9445 25740TIP3 OH242324 1.560 6.075 11.821 0.1318 -0.3484 0.1900 25740TIP3 H142325 1.484 6.079 11.878 0.1703 0.0568 0.2190 25740TIP3 H242326 1.531 6.115 11.739 0.4805 0.3810 0.4037 25741TIP3 OH242327 2.388 4.827 2.670 0.1019 -0.1513 0.4344 25741TIP3 H142328 2.482 4.840 2.659 0.4058 -2.4369 -0.1479 25741TIP3 H242329 2.374 4.733 2.654 -2.0947 -0.1253 1.7302 25742TIP3 OH242330 1.892 0.402 3.686 -0.1228 0.0520 0.1978 25742TIP3 H142331 1.874 0.369 3.598 -1.0780 -0.6438 0.6325 25742TIP3 H242332 1.814 0.452 3.710 -0.9962 -1.8032 1.5562 25743TIP3 OH242333 9.903 3.532 2.608 -0.6316 1.0616 -0.0310 25743TIP3 H142334 9.979 3.578 2.570 1.5306 -1.0406 1.4133 25743TIP3 H242335 9.858 3.494 2.532 -0.3425 2.4701 -0.9472 25744TIP3 OH242336 4.791 10.997 1.520 0.3682 0.1143 0.2826 25744TIP3 H142337 4.832 11.019 1.604 -2.2396 0.2944 1.5900 25744TIP3 H242338 4.792 10.902 1.517 -1.1351 0.0421 1.4075 25745TIP3 OH242339 10.491 9.935 2.829 -0.4776 0.2450 -0.1344 25745TIP3 H142340 10.484 10.008 2.891 0.8047 -0.1448 0.5027 25745TIP3 H242341 10.504 9.978 2.744 -1.0233 0.7612 0.0299 25746TIP3 OH242342 4.747 9.312 10.103 -0.3297 -0.3799 -0.1342 25746TIP3 H142343 4.730 9.316 10.008 -1.2740 1.1853 0.0607 25746TIP3 H242344 4.798 9.391 10.121 0.0725 -0.8119 0.6274 25747TIP3 OH242345 9.248 10.383 10.611 0.2919 -0.7271 -0.2131 25747TIP3 H142346 9.278 10.329 10.684 -2.0118 -2.1345 -0.1919 25747TIP3 H242347 9.172 10.430 10.645 0.4447 0.2261 -1.1242 25748TIP3 OH242348 9.718 3.832 1.821 -1.0370 -0.2626 0.0341 25748TIP3 H142349 9.786 3.811 1.758 -2.7956 1.1580 -2.4924 25748TIP3 H242350 9.641 3.783 1.791 -2.0583 0.8297 0.7467 25749TIP3 OH242351 9.664 7.185 8.743 -0.0433 0.1288 -0.4007 25749TIP3 H142352 9.720 7.107 8.739 -0.6441 -0.3618 0.3837 25749TIP3 H242353 9.624 7.181 8.829 1.4329 2.4023 0.4705 25750TIP3 OH242354 2.391 4.036 14.037 0.2495 0.0368 -0.4101 25750TIP3 H142355 2.374 4.124 14.004 -0.5840 -0.2288 -0.7083 25750TIP3 H242356 2.305 3.996 14.044 0.0636 0.7015 4.0283 25751TIP3 OH242357 0.222 3.147 13.283 0.3435 -0.1961 0.1086 25751TIP3 H142358 0.256 3.170 13.369 -1.4997 0.9891 0.5569 25751TIP3 H242359 0.241 3.222 13.228 1.2244 -0.8191 -0.4761 25752TIP3 OH242360 6.792 4.199 1.538 0.2573 0.0504 0.2241 25752TIP3 H142361 6.752 4.222 1.453 1.5317 -0.4911 -0.5436 25752TIP3 H242362 6.856 4.268 1.553 1.9519 -1.2802 -0.6071 25753TIP3 OH242363 11.695 4.009 4.131 0.0287 -0.4837 -0.1253 25753TIP3 H142364 11.605 4.004 4.163 -0.2331 -0.5474 -0.8537 25753TIP3 H242365 11.686 4.023 4.037 0.7790 -1.9463 -0.4397 25754TIP3 OH242366 3.349 4.157 14.013 0.4686 -0.2381 -0.0648 25754TIP3 H142367 3.358 4.075 14.061 0.8308 -0.0750 0.1495 25754TIP3 H242368 3.437 4.194 14.011 0.2521 0.3023 0.1268 25755TIP3 OH242369 3.337 1.984 10.889 0.5132 0.4212 0.0577 25755TIP3 H142370 3.424 1.944 10.881 0.8839 0.8912 1.4228 25755TIP3 H242371 3.340 2.061 10.833 -0.3665 -1.5785 -3.0028 25756TIP3 OH242372 6.419 12.199 9.103 0.0104 -0.1054 0.2321 25756TIP3 H142373 6.375 12.123 9.141 0.5335 -0.7549 -0.4313 25756TIP3 H242374 6.439 12.173 9.013 0.4481 0.7184 0.0752 25757TIP3 OH242375 7.288 3.372 13.145 0.5120 0.3359 0.9624 25757TIP3 H142376 7.319 3.460 13.166 2.3115 -0.2056 0.7101 25757TIP3 H242377 7.270 3.375 13.051 3.0249 -0.1993 0.3952 25758TIP3 OH242378 4.953 4.920 2.614 -0.0363 0.3102 -0.4480 25758TIP3 H142379 4.899 4.976 2.558 -0.0731 0.5944 -0.1283 25758TIP3 H242380 5.014 4.980 2.657 -1.6028 0.4687 1.6999 25759TIP3 OH242381 11.645 4.177 10.812 0.3760 -0.6393 0.1819 25759TIP3 H142382 11.578 4.124 10.769 -0.8170 0.8462 0.1585 25759TIP3 H242383 11.617 4.181 10.903 0.0187 0.5837 0.0292 25760TIP3 OH242384 9.586 7.982 0.113 -0.0659 0.3557 0.1585 25760TIP3 H142385 9.602 7.911 0.051 -1.4723 -1.6325 1.9410 25760TIP3 H242386 9.505 8.022 0.083 -0.5569 -0.3745 0.4799 25761TIP3 OH242387 11.073 7.874 1.073 0.3895 -0.2807 0.5981 25761TIP3 H142388 11.136 7.939 1.042 0.3223 -0.2260 0.5755 25761TIP3 H242389 11.068 7.810 1.002 0.3728 -0.2517 0.5730 25762TIP3 OH242390 9.191 9.703 1.264 0.2377 0.3694 -0.0612 25762TIP3 H142391 9.195 9.738 1.176 0.0357 1.0479 0.1954 25762TIP3 H242392 9.282 9.696 1.292 0.2452 1.8708 0.3415 25763TIP3 OH242393 10.091 8.863 0.878 0.1704 -0.2746 -0.3403 25763TIP3 H142394 10.063 8.954 0.890 1.5506 0.1034 0.1840 25763TIP3 H242395 10.061 8.818 0.956 -0.4645 -0.2763 -0.5742 25764TIP3 OH242396 7.665 9.222 4.854 -0.1551 0.0161 -0.2757 25764TIP3 H142397 7.618 9.282 4.911 -0.1394 -0.3876 0.1708 25764TIP3 H242398 7.677 9.270 4.772 -1.8654 -0.0773 -0.6139 25765TIP3 OH242399 4.457 4.366 5.083 -0.3622 0.4205 0.3103 25765TIP3 H142400 4.426 4.276 5.094 1.0739 -0.1888 -0.4868 25765TIP3 H242401 4.540 4.359 5.036 0.6345 2.0496 1.6837 25766TIP3 OH242402 8.540 6.516 12.728 0.0217 -0.0992 0.6367 25766TIP3 H142403 8.605 6.499 12.796 0.4085 -1.4685 -0.0121 25766TIP3 H242404 8.548 6.440 12.669 -0.7196 0.7368 -0.5856 25767TIP3 OH242405 11.375 9.759 11.998 0.1540 0.1668 -0.4209 25767TIP3 H142406 11.286 9.727 11.988 -0.4939 1.5165 0.6923 25767TIP3 H242407 11.383 9.830 11.935 -0.5992 2.0137 1.4499 25768TIP3 OH242408 1.301 9.214 13.531 -0.1942 -0.2199 -0.5123 25768TIP3 H142409 1.310 9.132 13.481 -0.9603 -1.6084 1.4815 25768TIP3 H242410 1.269 9.277 13.467 -2.4007 -2.2311 -1.5732 25769TIP3 OH242411 9.662 8.425 11.445 0.3489 -0.1382 0.2451 25769TIP3 H142412 9.655 8.393 11.534 1.5141 0.5389 0.6025 25769TIP3 H242413 9.751 8.402 11.418 0.2606 0.3195 -0.4668 25770TIP3 OH242414 0.525 3.969 13.208 -0.6892 0.5543 -0.2910 25770TIP3 H142415 0.452 4.006 13.259 -0.5887 0.1129 0.1823 25770TIP3 H242416 0.592 4.037 13.209 -1.3040 1.2022 -1.2204 25771TIP3 OH242417 2.917 8.697 8.801 0.4609 -0.6759 -0.1016 25771TIP3 H142418 2.864 8.622 8.827 0.1814 -0.6845 -0.6787 25771TIP3 H242419 3.006 8.662 8.796 0.7141 -0.4401 1.8083 25772TIP3 OH242420 6.044 5.222 4.505 0.0627 -0.2685 0.2831 25772TIP3 H142421 6.120 5.236 4.562 -0.0252 -0.2948 0.4070 25772TIP3 H242422 6.027 5.128 4.511 -0.3831 -0.1592 0.7682 25773TIP3 OH242423 0.172 0.114 5.125 0.1789 -0.4539 -0.4696 25773TIP3 H142424 0.150 0.119 5.032 -0.1042 -0.5363 -0.4085 25773TIP3 H242425 0.241 0.048 5.130 1.8751 1.1874 -0.9075 25774TIP3 OH242426 3.773 0.391 2.486 0.1520 -0.0015 -0.2043 25774TIP3 H142427 3.815 0.343 2.415 -0.1236 -0.1401 -0.2739 25774TIP3 H242428 3.817 0.359 2.566 -0.3986 -0.7693 -0.1995 25775TIP3 OH242429 2.571 4.472 11.499 -0.2123 -0.4426 -0.5859 25775TIP3 H142430 2.607 4.383 11.505 -0.5881 -0.4949 3.5223 25775TIP3 H242431 2.646 4.529 11.515 -0.6100 -0.2723 0.8528 25776TIP3 OH242432 9.801 8.578 11.928 -0.5984 -0.2230 0.0889 25776TIP3 H142433 9.841 8.546 12.009 0.0371 -1.2427 -0.6066 25776TIP3 H242434 9.713 8.539 11.928 0.1277 -1.9884 -0.6981 25777TIP3 OH242435 8.755 6.731 13.368 -0.0778 0.0136 0.1971 25777TIP3 H142436 8.820 6.719 13.299 -0.8880 -0.4244 -0.5098 25777TIP3 H242437 8.806 6.757 13.444 0.5748 3.8701 -1.3427 25778TIP3 OH242438 7.931 5.142 11.151 -0.2221 0.4508 0.2742 25778TIP3 H142439 7.929 5.207 11.221 -2.6824 -1.0207 1.6904 25778TIP3 H242440 7.874 5.177 11.083 -1.0718 0.0631 0.7800 25779TIP3 OH242441 2.753 8.675 14.122 -0.1712 -0.2371 0.7364 25779TIP3 H142442 2.783 8.638 14.205 1.2017 1.6041 1.1103 25779TIP3 H242443 2.831 8.679 14.068 -0.5245 0.9699 0.2802 25780TIP3 OH242444 5.681 2.630 1.360 -0.1754 -0.5050 -0.2627 25780TIP3 H142445 5.679 2.584 1.443 -0.7180 0.5371 0.3304 25780TIP3 H242446 5.597 2.677 1.356 0.6925 1.1378 -0.3919 25781TIP3 OH242447 8.782 11.944 9.047 0.5261 -0.3067 0.1161 25781TIP3 H142448 8.863 11.968 9.002 -0.5373 2.4075 -0.5646 25781TIP3 H242449 8.715 11.947 8.978 -0.4857 -0.3021 1.0672 25782TIP3 OH242450 2.140 2.825 1.333 0.5663 0.1271 0.4825 25782TIP3 H142451 2.146 2.875 1.415 1.2522 0.6964 0.1005 25782TIP3 H242452 2.231 2.800 1.315 0.1297 -2.5183 1.4050 25783TIP3 OH242453 2.865 6.218 9.389 -0.0864 -0.4205 -0.2711 25783TIP3 H142454 2.805 6.285 9.423 0.8674 -0.2348 1.1461 25783TIP3 H242455 2.888 6.166 9.466 1.1497 -0.8060 -0.8799 25784TIP3 OH242456 9.043 4.311 10.113 -0.4620 -0.4310 -0.0349 25784TIP3 H142457 9.020 4.229 10.156 0.1752 0.7557 2.7809 25784TIP3 H242458 9.133 4.329 10.142 -0.4548 1.0678 -0.8914 25785TIP3 OH242459 2.271 2.352 4.733 0.2012 0.2537 -0.0244 25785TIP3 H142460 2.244 2.298 4.658 -1.5010 1.6907 -0.5156 25785TIP3 H242461 2.189 2.375 4.777 0.7611 2.8576 -0.1603 25786TIP3 OH242462 4.884 3.891 9.607 -0.2790 -0.5278 0.0483 25786TIP3 H142463 4.915 3.978 9.583 0.8907 -0.8172 0.4357 25786TIP3 H242464 4.955 3.832 9.581 -0.2801 -1.1693 1.4068 25787TIP3 OH242465 8.273 10.454 10.037 0.6324 0.5495 -0.7095 25787TIP3 H142466 8.284 10.427 9.946 1.5336 -0.9663 -0.1705 25787TIP3 H242467 8.350 10.507 10.057 1.8995 -1.4210 -0.0523 25788TIP3 OH242468 7.293 1.828 10.353 -0.1686 0.0333 -0.3573 25788TIP3 H142469 7.291 1.832 10.257 0.6360 1.8821 -0.3435 25788TIP3 H242470 7.202 1.838 10.380 -0.3424 0.0234 -0.9272 25789TIP3 OH242471 1.905 0.266 2.819 -0.2696 -0.1159 -0.3552 25789TIP3 H142472 1.990 0.297 2.852 -0.2087 3.6423 -3.3801 25789TIP3 H242473 1.927 0.212 2.743 -0.4924 1.4377 -1.5696 25790TIP3 OH242474 10.254 6.148 12.225 0.0167 -0.2059 0.4130 25790TIP3 H142475 10.160 6.136 12.219 -0.1440 1.6372 -1.9781 25790TIP3 H242476 10.266 6.243 12.234 1.6249 -0.5308 2.5969 25791TIP3 OH242477 0.910 3.177 9.653 -0.0881 -0.1171 0.3905 25791TIP3 H142478 0.954 3.154 9.735 -0.4041 -1.4436 0.2185 25791TIP3 H242479 0.840 3.112 9.645 -1.2696 1.1524 0.0098 25792TIP3 OH242480 6.633 10.850 0.055 0.1900 -0.0678 0.4158 25792TIP3 H142481 6.674 10.918 0.108 1.0342 -0.3352 0.1317 25792TIP3 H242482 6.658 10.872 14.198 -0.4642 -0.1326 0.2120 25793TIP3 OH242483 5.314 8.926 12.729 0.8362 0.4532 -0.6441 25793TIP3 H142484 5.254 8.889 12.793 1.3689 1.2961 0.3782 25793TIP3 H242485 5.306 8.869 12.653 -0.9351 0.2985 -0.3906 25794TIP3 OH242486 8.418 8.922 13.797 0.4551 0.6830 -0.5750 25794TIP3 H142487 8.477 8.875 13.856 -0.3712 0.3495 0.0035 25794TIP3 H242488 8.391 8.999 13.847 -1.7530 -0.5695 0.2821 25795TIP3 OH242489 7.127 8.838 10.449 0.1734 -0.5251 0.1168 25795TIP3 H142490 7.184 8.914 10.455 -0.1385 -0.3139 0.4010 25795TIP3 H242491 7.131 8.798 10.536 -2.8449 1.4596 1.3617 25796TIP3 OH242492 9.368 3.008 0.459 0.2993 -0.3339 -0.5333 25796TIP3 H142493 9.385 3.080 0.398 0.2322 0.9479 0.9129 25796TIP3 H242494 9.309 2.949 0.411 -0.7279 1.2398 -1.2860 25797TIP3 OH242495 9.089 6.459 12.543 -0.6114 0.4350 -0.1828 25797TIP3 H142496 9.169 6.407 12.551 -1.2649 -0.4596 0.9416 25797TIP3 H242497 9.084 6.482 12.450 1.3249 1.1640 -0.1362 25798TIP3 OH242498 2.930 4.749 12.319 -0.1231 0.4421 -0.4104 25798TIP3 H142499 2.876 4.670 12.326 -1.5253 1.4855 1.5497 25798TIP3 H242500 2.903 4.803 12.393 1.3977 2.4079 -1.2014 25799TIP3 OH242501 6.321 5.637 11.397 0.5460 0.2203 0.0346 25799TIP3 H142502 6.243 5.619 11.450 -0.1599 -0.8407 -1.2713 25799TIP3 H242503 6.309 5.582 11.319 0.5601 3.0814 -2.1458 25800TIP3 OH242504 11.697 11.281 13.554 0.3848 -0.2124 0.3164 25800TIP3 H142505 11.689 11.329 13.637 -1.0345 0.7094 -0.3035 25800TIP3 H242506 11.617 11.228 13.549 -0.5888 1.2655 -1.3284 25801TIP3 OH242507 8.250 3.003 8.918 0.4114 -0.3475 0.3093 25801TIP3 H142508 8.237 2.930 8.857 -1.2268 0.7057 -0.7013 25801TIP3 H242509 8.161 3.025 8.948 0.5639 2.4149 -0.9234 25802TIP3 OH242510 3.929 7.145 1.562 -0.2613 -0.4619 -0.1100 25802TIP3 H142511 3.858 7.090 1.595 -0.3083 -0.1590 0.3069 25802TIP3 H242512 3.998 7.136 1.629 -0.2570 -0.0423 -0.0569 25803TIP3 OH242513 6.189 3.884 10.102 -0.3701 0.0315 -0.4164 25803TIP3 H142514 6.189 3.970 10.058 -0.8452 -0.3540 -1.1937 25803TIP3 H242515 6.281 3.859 10.106 -0.2019 0.6860 0.0451 25804TIP3 OH242516 5.758 9.195 4.739 0.5600 -0.3233 -0.3753 25804TIP3 H142517 5.750 9.159 4.828 -0.5177 -1.9092 -1.0719 25804TIP3 H242518 5.836 9.251 4.743 -0.0286 0.4324 1.8074 25805TIP3 OH242519 5.132 3.539 13.010 0.4685 -0.2710 -0.4946 25805TIP3 H142520 5.122 3.632 12.990 0.7113 0.1484 1.2420 25805TIP3 H242521 5.086 3.526 13.092 -0.6393 -1.9758 -1.3324 25806TIP3 OH242522 8.106 6.167 11.327 0.0649 0.3146 -0.3176 25806TIP3 H142523 8.106 6.085 11.277 -2.0195 -1.8495 2.8665 25806TIP3 H242524 8.040 6.221 11.285 0.7360 0.0169 -1.8458 25807TIP3 OH242525 11.635 3.015 12.097 -0.2536 -0.6797 -0.1966 25807TIP3 H142526 11.715 3.068 12.095 -0.1607 -0.6234 2.0686 25807TIP3 H242527 11.612 3.002 12.005 1.4271 0.7067 -0.8669 25808TIP3 OH242528 5.599 5.968 11.703 0.8033 0.1897 1.0032 25808TIP3 H142529 5.514 5.936 11.673 1.8214 -1.2302 -0.5430 25808TIP3 H242530 5.594 5.963 11.799 -0.1071 -2.0351 0.9151 25809TIP3 OH242531 1.329 10.859 9.918 0.2249 -0.0270 0.2735 25809TIP3 H142532 1.384 10.928 9.956 0.8668 0.6774 -1.7844 25809TIP3 H242533 1.292 10.899 9.839 0.1571 -1.8544 -0.6782 25810TIP3 OH242534 11.222 11.427 3.643 0.0126 -0.1615 0.0778 25810TIP3 H142535 11.176 11.440 3.726 0.0970 -1.7359 0.3922 25810TIP3 H242536 11.170 11.361 3.597 0.3175 0.2393 -0.8603 25811TIP3 OH242537 9.161 10.939 1.552 0.4195 0.0346 0.0328 25811TIP3 H142538 9.146 10.988 1.472 1.7699 -0.9225 -0.8476 25811TIP3 H242539 9.157 11.006 1.622 -1.1109 0.8160 -0.7561 25812TIP3 OH242540 10.974 7.812 13.031 -0.1716 -0.0028 0.1850 25812TIP3 H142541 10.897 7.868 13.019 -1.9334 -2.4103 -0.4018 25812TIP3 H242542 10.949 7.751 13.100 0.6739 -1.6858 -0.9326 25813TIP3 OH242543 4.852 5.855 4.159 0.8418 0.0857 0.2325 25813TIP3 H142544 4.868 5.772 4.114 -0.8251 -0.6642 0.9582 25813TIP3 H242545 4.817 5.913 4.091 -0.1567 -0.5417 0.1944 25814TIP3 OH242546 11.485 6.407 2.569 0.2949 -0.3108 -0.5202 25814TIP3 H142547 11.398 6.397 2.608 0.0059 -0.2304 -1.1386 25814TIP3 H242548 11.482 6.492 2.525 0.5509 -0.4913 -0.8925 25815TIP3 OH242549 7.821 10.336 9.454 -0.0826 0.5538 0.4661 25815TIP3 H142550 7.882 10.391 9.404 0.2769 0.6630 1.0177 25815TIP3 H242551 7.856 10.337 9.544 1.3501 -2.5106 0.0900 25816TIP3 OH242552 10.949 6.742 0.449 -0.0704 0.1088 -0.2141 25816TIP3 H142553 11.004 6.759 0.525 -0.0998 1.1861 -0.4095 25816TIP3 H242554 10.941 6.647 0.445 0.7308 -0.0017 0.5535 25817TIP3 OH242555 10.552 1.200 1.065 0.0004 -0.2885 0.1181 25817TIP3 H142556 10.636 1.177 1.106 1.3184 0.9114 -1.6936 25817TIP3 H242557 10.550 1.149 0.984 -0.1308 0.9782 -0.7155 25818TIP3 OH242558 2.772 8.595 0.469 -0.6505 0.4304 -0.0915 25818TIP3 H142559 2.781 8.509 0.511 -2.8368 0.5941 0.8789 25818TIP3 H242560 2.848 8.601 0.411 -0.0444 -1.8442 0.3330 25819TIP3 OH242561 10.157 7.054 5.393 0.1191 -0.6507 0.2876 25819TIP3 H142562 10.131 7.126 5.336 -0.4048 -0.8192 0.3140 25819TIP3 H242563 10.081 7.038 5.449 0.2302 -1.2303 0.2823 25820TIP3 OH242564 6.400 1.298 12.287 -0.4724 0.2970 -0.1927 25820TIP3 H142565 6.313 1.283 12.251 -0.6892 1.0202 0.0064 25820TIP3 H242566 6.396 1.265 12.377 -0.7858 1.0356 0.0727 25821TIP3 OH242567 10.733 0.376 4.773 -0.5309 -0.1180 0.1113 25821TIP3 H142568 10.652 0.332 4.746 -0.2261 0.1342 -1.2785 25821TIP3 H242569 10.783 0.387 4.692 0.2542 1.0620 0.7226 25822TIP3 OH242570 6.438 5.512 3.286 -0.2365 -0.2093 0.1213 25822TIP3 H142571 6.523 5.536 3.249 0.4418 -1.4701 0.8227 25822TIP3 H242572 6.405 5.594 3.324 -0.0685 0.6528 -1.5058 25823TIP3 OH242573 7.492 0.254 0.796 0.1529 -0.3408 0.2634 25823TIP3 H142574 7.414 0.310 0.792 0.1139 -0.4061 0.1164 25823TIP3 H242575 7.486 0.199 0.718 0.5678 -0.0528 0.0293 25824TIP3 OH242576 0.095 11.970 13.285 -0.0657 0.4738 -0.2551 25824TIP3 H142577 0.113 11.886 13.244 -2.4994 0.0325 -0.5943 25824TIP3 H242578 0.097 12.033 13.213 1.1815 0.6343 -0.0949 25825TIP3 OH242579 7.353 9.735 2.826 0.1912 0.0483 -0.0429 25825TIP3 H142580 7.387 9.823 2.842 0.1610 0.0644 -0.0704 25825TIP3 H242581 7.357 9.725 2.731 0.3948 -0.0602 -0.0234 25826TIP3 OH242582 4.018 4.171 12.184 -0.5722 0.3592 -0.2503 25826TIP3 H142583 4.068 4.118 12.246 -3.3625 -0.6397 1.3368 25826TIP3 H242584 3.980 4.240 12.238 -0.7690 1.2093 -1.4412 25827TIP3 OH242585 4.958 11.115 9.071 0.4047 -0.6100 -0.1932 25827TIP3 H142586 4.936 11.174 8.998 1.9030 -1.8367 -1.7062 25827TIP3 H242587 5.015 11.167 9.128 -0.7779 0.3592 0.1652 25828TIP3 OH242588 9.569 1.472 1.775 0.4330 -0.1263 -0.1008 25828TIP3 H142589 9.534 1.528 1.845 0.0967 0.6589 -0.8766 25828TIP3 H242590 9.510 1.487 1.701 -0.3271 -2.3577 -0.0145 25829TIP3 OH242591 3.572 9.505 4.387 -0.3448 0.2404 -0.2410 25829TIP3 H142592 3.656 9.470 4.358 -0.0015 -0.9887 2.0035 25829TIP3 H242593 3.583 9.521 4.481 -2.1882 1.4321 -0.1660 25830TIP3 OH242594 8.469 0.092 9.487 -0.0154 -0.1672 -0.4311 25830TIP3 H142595 8.394 0.140 9.521 0.2414 -0.1739 0.1639 25830TIP3 H242596 8.508 0.051 9.564 -1.0991 -2.5842 -1.0893 25831TIP3 OH242597 10.905 5.154 12.669 -0.6403 -0.3808 -0.2353 25831TIP3 H142598 10.888 5.225 12.731 0.2018 -1.1633 0.9249 25831TIP3 H242599 10.883 5.192 12.583 -2.0535 0.6389 0.5388 25832TIP3 OH242600 3.268 9.355 4.620 0.1138 -0.1769 0.9228 25832TIP3 H142601 3.355 9.316 4.612 0.4816 0.8431 -0.3663 25832TIP3 H242602 3.278 9.444 4.585 -1.9857 -0.8109 -1.5129 25833TIP3 OH242603 7.508 10.972 12.999 -0.2089 -0.4249 -0.0078 25833TIP3 H142604 7.490 11.012 12.914 -0.5998 -0.3520 0.1074 25833TIP3 H242605 7.572 11.031 13.040 -0.8313 0.1235 0.1868 25834TIP3 OH242606 8.862 2.732 9.682 -0.1924 -0.8049 0.4744 25834TIP3 H142607 8.941 2.679 9.677 1.2027 0.9582 2.3834 25834TIP3 H242608 8.894 2.821 9.695 -2.4970 0.0453 0.7336 25835TIP3 OH242609 0.824 11.997 3.800 -0.0007 -0.2620 -0.3642 25835TIP3 H142610 0.734 12.027 3.790 0.3074 0.7672 -0.0920 25835TIP3 H242611 0.873 12.044 3.733 0.5939 0.3128 0.4663 25836TIP3 OH242612 5.292 5.984 12.402 0.2450 0.5044 0.0216 25836TIP3 H142613 5.378 6.025 12.393 0.8722 -0.8597 -0.5625 25836TIP3 H242614 5.248 6.001 12.319 0.4422 0.1332 -0.1592 25837TIP3 OH242615 1.315 2.841 12.367 -0.2045 -0.0192 -0.5834 25837TIP3 H142616 1.391 2.896 12.387 -2.2523 2.3489 1.4506 25837TIP3 H242617 1.261 2.895 12.310 -2.1342 0.0497 1.1845 25838TIP3 OH242618 6.721 5.096 1.073 -0.4712 -0.3795 -0.6905 25838TIP3 H142619 6.702 5.175 1.124 1.9607 0.1777 -0.5231 25838TIP3 H242620 6.734 5.128 0.984 2.8575 -0.0911 -0.2340 25839TIP3 OH242621 2.535 9.138 2.461 0.9615 0.2488 -0.2628 25839TIP3 H142622 2.620 9.094 2.461 1.6236 1.4635 0.8392 25839TIP3 H242623 2.494 9.111 2.543 1.1337 1.2101 0.1492 25840TIP3 OH242624 9.116 1.125 4.680 0.0925 0.1915 0.1427 25840TIP3 H142625 9.111 1.054 4.616 -0.8261 -0.4452 0.9027 25840TIP3 H242626 9.025 1.146 4.700 0.2165 3.1827 -1.7585 25841TIP3 OH242627 9.035 4.650 0.379 -0.4101 0.0887 0.4181 25841TIP3 H142628 9.071 4.738 0.392 -0.0803 -0.2167 1.7468 25841TIP3 H242629 8.998 4.626 0.464 1.1179 -1.7573 0.6491 25842TIP3 OH242630 0.630 1.689 2.029 -0.0988 -0.0104 -0.7227 25842TIP3 H142631 0.603 1.611 2.076 0.7564 0.9615 1.5032 25842TIP3 H242632 0.698 1.658 1.969 -0.0001 -1.0170 -0.1074 25843TIP3 OH242633 4.580 5.865 13.436 0.1439 -0.4158 -0.0454 25843TIP3 H142634 4.586 5.813 13.356 -0.6231 0.6202 -0.7973 25843TIP3 H242635 4.506 5.827 13.483 0.2748 -0.6962 -0.0600 25844TIP3 OH242636 5.215 8.738 12.088 -0.0633 0.1822 -0.1013 25844TIP3 H142637 5.303 8.750 12.053 1.4722 -1.6865 2.6994 25844TIP3 H242638 5.199 8.644 12.083 -0.9026 0.2025 1.4841 25845TIP3 OH242639 6.067 9.238 9.540 0.1210 0.1597 -0.5501 25845TIP3 H142640 6.131 9.239 9.470 1.1580 -0.9186 0.3369 25845TIP3 H242641 5.988 9.202 9.500 -0.4450 2.7989 -2.0078 25846TIP3 OH242642 7.675 9.140 0.778 0.2210 -0.0796 -0.1793 25846TIP3 H142643 7.586 9.149 0.814 0.8027 1.2312 1.0532 25846TIP3 H242644 7.731 9.137 0.855 1.2717 -0.7497 -0.9520 25847TIP3 OH242645 7.559 9.911 2.332 0.1311 -0.9246 -0.2526 25847TIP3 H142646 7.614 9.980 2.295 0.8870 -1.3681 0.0116 25847TIP3 H242647 7.612 9.832 2.324 1.4920 -0.7078 3.9441 25848TIP3 OH242648 1.374 10.963 11.927 -0.1808 -0.2408 0.1217 25848TIP3 H142649 1.454 10.960 11.980 0.0866 1.4088 -0.1232 25848TIP3 H242650 1.403 10.997 11.843 -0.9533 -0.8376 -0.3988 25849TIP3 OH242651 2.107 3.030 3.850 0.0372 -0.0763 0.2182 25849TIP3 H142652 2.063 3.053 3.768 1.2168 0.2623 -0.3430 25849TIP3 H242653 2.054 3.072 3.918 0.7348 2.3026 -0.6118 25850TIP3 OH242654 3.132 2.038 11.864 0.4384 -0.3526 -0.0278 25850TIP3 H142655 3.057 2.007 11.814 -0.7634 0.2964 1.3136 25850TIP3 H242656 3.124 1.995 11.949 2.5129 -1.5368 -0.3556 25851TIP3 OH242657 2.094 6.248 12.198 0.4146 -0.3631 0.3784 25851TIP3 H142658 2.023 6.211 12.249 0.5307 -0.9130 0.1450 25851TIP3 H242659 2.104 6.338 12.231 -0.7000 -0.1201 0.0796 25852TIP3 OH242660 8.065 2.585 2.999 0.3288 -0.3885 -0.4972 25852TIP3 H142661 8.128 2.642 3.043 -2.5194 1.2882 1.8272 25852TIP3 H242662 8.088 2.497 3.027 1.2195 0.2417 0.8371 25853TIP3 OH242663 8.970 9.679 3.607 -0.7919 0.5819 -0.0006 25853TIP3 H142664 8.993 9.759 3.654 0.5030 -0.0738 0.5136 25853TIP3 H242665 8.933 9.622 3.674 -0.9985 0.4601 -0.2174 25854TIP3 OH242666 10.449 6.802 10.807 0.0813 -0.7697 -0.2844 25854TIP3 H142667 10.520 6.828 10.748 0.7304 -0.8081 0.4733 25854TIP3 H242668 10.492 6.762 10.882 -0.6681 0.2378 0.7179 25855TIP3 OH242669 9.266 4.093 1.785 0.1106 0.3234 -0.5351 25855TIP3 H142670 9.315 4.035 1.727 2.1566 1.7659 -0.3818 25855TIP3 H242671 9.182 4.104 1.742 0.3034 -1.3500 -1.4377 25856TIP3 OH242672 9.134 2.769 13.133 0.7137 -0.3419 -0.0024 25856TIP3 H142673 9.064 2.807 13.081 -0.2307 -1.2749 0.5381 25856TIP3 H242674 9.110 2.788 13.224 1.7563 0.3045 0.1514 25857TIP3 OH242675 6.499 5.216 13.802 -0.4197 -0.4228 0.0545 25857TIP3 H142676 6.558 5.224 13.877 -0.2149 -0.9632 -0.0434 25857TIP3 H242677 6.510 5.298 13.753 -0.0769 -0.3394 0.2720 25858TIP3 OH242678 9.518 8.737 10.615 -0.3308 0.0353 -0.0564 25858TIP3 H142679 9.447 8.673 10.607 -0.6366 0.4222 -0.4996 25858TIP3 H242680 9.528 8.772 10.526 -1.1271 1.6270 0.4592 25859TIP3 OH242681 6.810 0.993 3.966 -0.0849 -0.5983 -0.5910 25859TIP3 H142682 6.784 1.085 3.972 -0.2440 -0.7398 1.3816 25859TIP3 H242683 6.743 0.945 4.014 1.2570 -1.4775 0.4771 25860TIP3 OH242684 9.710 12.196 3.679 0.2076 -0.3067 0.1587 25860TIP3 H142685 9.752 12.216 3.763 -0.7818 0.5825 0.4653 25860TIP3 H242686 9.775 12.220 3.613 0.8131 -0.5579 0.6506 25861TIP3 OH242687 4.476 5.724 11.512 0.2590 0.0571 -0.2396 25861TIP3 H142688 4.399 5.713 11.567 0.4486 0.9899 0.2311 25861TIP3 H242689 4.541 5.765 11.569 1.1314 -0.7602 -0.6119 25862TIP3 OH242690 1.626 0.724 12.989 0.4002 -0.4040 -0.0088 25862TIP3 H142691 1.716 0.734 12.958 0.5452 0.5064 0.6693 25862TIP3 H242692 1.633 0.728 13.084 -0.2472 -1.3975 0.0955 25863TIP3 OH242693 5.777 10.187 13.321 -0.3541 0.3299 0.0123 25863TIP3 H142694 5.739 10.140 13.395 -2.6235 1.8053 -0.1200 25863TIP3 H242695 5.711 10.181 13.252 1.4430 -0.4814 -1.7475 25864TIP3 OH242696 1.591 5.226 2.243 0.0942 0.3093 0.3977 25864TIP3 H142697 1.525 5.295 2.235 -0.0890 0.2155 1.1045 25864TIP3 H242698 1.615 5.206 2.152 2.0268 3.0877 0.1506 25865TIP3 OH242699 3.905 6.095 10.518 -0.5089 0.1973 -0.1877 25865TIP3 H142700 3.859 6.043 10.451 -3.0853 -2.6560 3.4159 25865TIP3 H242701 3.993 6.059 10.520 -0.8972 -0.8487 -0.8700 25866TIP3 OH242702 4.526 9.839 12.928 0.7019 0.1333 -0.0851 25866TIP3 H142703 4.578 9.919 12.932 0.7981 0.0943 -0.5604 25866TIP3 H242704 4.582 9.775 12.886 0.7611 -0.2989 0.6240 25867TIP3 OH242705 6.448 5.562 0.739 0.0997 0.4996 -0.7590 25867TIP3 H142706 6.372 5.505 0.723 -0.6892 1.4393 -0.4346 25867TIP3 H242707 6.453 5.618 0.662 0.9015 -0.0153 -1.0929 25868TIP3 OH242708 10.183 12.192 4.108 0.1278 -0.0892 -0.2407 25868TIP3 H142709 10.257 12.153 4.061 1.2505 1.0303 0.5110 25868TIP3 H242710 10.224 12.237 4.182 -1.3419 0.4578 0.2640 25869TIP3 OH242711 7.099 7.845 1.161 0.2856 -0.1860 -0.0921 25869TIP3 H142712 7.084 7.828 1.254 -1.0051 0.5505 -0.1459 25869TIP3 H242713 7.191 7.871 1.156 0.2170 0.3476 1.0778 25870TIP3 OH242714 10.848 2.914 11.271 -0.5594 -0.0278 0.0780 25870TIP3 H142715 10.888 2.899 11.185 -1.6410 -2.2633 -0.1067 25870TIP3 H242716 10.862 3.007 11.288 2.1514 -0.0920 -1.2317 25871TIP3 OH242717 3.033 8.947 9.056 0.3766 0.5519 -0.3198 25871TIP3 H142718 3.040 8.962 9.150 0.9255 0.7759 -0.3962 25871TIP3 H242719 3.037 8.851 9.047 -3.7713 0.1153 0.2222 25872TIP3 OH242720 3.948 5.229 10.657 -0.0742 0.1952 -0.1453 25872TIP3 H142721 3.869 5.255 10.705 -0.1907 1.6186 -1.0545 25872TIP3 H242722 3.922 5.232 10.565 1.1615 1.1281 -0.4807 25873TIP3 OH242723 0.818 10.341 13.447 -0.0480 0.5704 -0.0796 25873TIP3 H142724 0.912 10.353 13.454 -0.2606 1.6043 1.3722 25873TIP3 H242725 0.787 10.337 13.537 -1.4153 0.3004 -0.5286 25874TIP3 OH242726 7.017 11.752 8.729 0.0980 -0.1521 -0.4242 25874TIP3 H142727 7.071 11.675 8.709 1.1009 0.6275 -0.8306 25874TIP3 H242728 6.955 11.757 8.657 0.4472 -0.2067 -0.7301 25875TIP3 OH242729 6.431 0.716 9.652 -0.3614 -0.1215 -0.1236 25875TIP3 H142730 6.349 0.765 9.649 -1.2805 -1.5931 0.0473 25875TIP3 H242731 6.409 0.635 9.698 1.0479 -0.8119 -0.6026 25876TIP3 OH242732 3.277 9.936 11.917 -0.3089 -0.1023 -0.0819 25876TIP3 H142733 3.192 9.966 11.948 -0.7699 -2.0146 0.6366 25876TIP3 H242734 3.299 9.862 11.974 0.4296 -1.5477 -2.0895 25877TIP3 OH242735 3.774 10.145 2.255 -0.9940 0.0865 -0.0775 25877TIP3 H142736 3.780 10.049 2.251 1.3971 0.1205 0.6135 25877TIP3 H242737 3.793 10.166 2.347 -2.9156 1.2112 0.1155 25878TIP3 OH242738 11.026 11.625 11.850 0.1691 0.4792 0.0234 25878TIP3 H142739 11.016 11.679 11.929 -0.1228 -1.2204 1.2247 25878TIP3 H242740 10.936 11.604 11.824 0.2820 0.0152 -0.0002 25879TIP3 OH242741 5.967 1.003 12.779 0.4702 0.4296 0.2367 25879TIP3 H142742 5.902 1.011 12.849 -0.5388 0.3354 -0.6604 25879TIP3 H242743 5.924 1.042 12.703 1.4036 0.1898 -0.4184 25880TIP3 OH242744 9.646 6.460 1.791 -0.0544 -0.3213 0.3130 25880TIP3 H142745 9.738 6.441 1.809 0.3766 -0.0289 -1.3451 25880TIP3 H242746 9.626 6.535 1.847 1.2414 0.6913 -0.5131 25881TIP3 OH242747 6.508 6.818 10.967 0.3274 0.1403 -0.8254 25881TIP3 H142748 6.467 6.861 11.042 1.4121 -0.2740 0.0335 25881TIP3 H242749 6.546 6.890 10.916 1.0855 0.3252 -0.0365 25882TIP3 OH242750 2.205 3.069 9.071 -0.6921 -0.2402 -0.1567 25882TIP3 H142751 2.192 2.975 9.083 0.2094 -0.2567 0.8117 25882TIP3 H242752 2.230 3.101 9.158 3.4011 0.1314 -1.2711 25883TIP3 OH242753 10.307 9.649 9.242 0.1749 0.1415 -0.6291 25883TIP3 H142754 10.363 9.625 9.168 1.1517 0.5796 -0.0542 25883TIP3 H242755 10.221 9.666 9.203 1.1880 2.5514 -2.0241 25884TIP3 OH242756 7.477 1.918 10.550 0.2091 0.2421 1.0127 25884TIP3 H142757 7.426 1.901 10.471 0.1213 -2.5168 1.5702 25884TIP3 H242758 7.568 1.904 10.523 0.1927 -0.5251 1.3301 25885TIP3 OH242759 5.302 0.546 4.305 -0.1285 0.6931 -0.3392 25885TIP3 H142760 5.290 0.459 4.343 1.3499 0.8186 0.5141 25885TIP3 H242761 5.284 0.606 4.377 1.0029 1.0036 -0.3012 25886TIP3 OH242762 6.816 5.739 13.041 -0.4004 0.0441 0.3958 25886TIP3 H142763 6.750 5.749 13.110 -1.2001 -0.2940 -0.2979 25886TIP3 H242764 6.891 5.791 13.071 -1.7406 2.2022 0.2272 25887TIP3 OH242765 10.730 1.898 13.540 0.0153 -0.4241 0.9934 25887TIP3 H142766 10.739 1.818 13.591 0.3660 -1.4636 -0.6085 25887TIP3 H242767 10.795 1.958 13.577 2.5546 -2.2537 -0.1915 25888TIP3 OH242768 5.020 3.273 12.172 -0.0105 -0.0063 -0.0526 25888TIP3 H142769 5.100 3.299 12.219 0.4063 0.8395 -1.1842 25888TIP3 H242770 5.001 3.347 12.115 -0.6683 -0.8879 -1.0042 25889TIP3 OH242771 6.996 2.061 3.431 0.3362 0.4268 -0.4322 25889TIP3 H142772 6.907 2.048 3.397 0.5877 0.1572 -0.9948 25889TIP3 H242773 7.049 1.998 3.383 0.6120 -0.3670 0.8727 25890TIP3 OH242774 12.041 6.588 2.993 0.4878 0.2175 0.4467 25890TIP3 H142775 11.986 6.515 3.022 -0.1566 0.7606 0.6131 25890TIP3 H242776 12.127 6.549 2.979 0.2674 -0.4832 0.9809 25891TIP3 OH242777 10.076 9.812 5.259 0.3113 0.0492 -0.2900 25891TIP3 H142778 10.007 9.875 5.239 2.2420 2.3535 -0.1595 25891TIP3 H242779 10.157 9.856 5.232 1.7308 -2.6618 -0.7341 25892TIP3 OH242780 0.055 1.898 4.047 -0.0047 0.3697 0.3260 25892TIP3 H142781 0.133 1.953 4.056 1.6733 -1.8306 0.0846 25892TIP3 H242782 0.078 1.818 4.094 -2.3956 -0.1274 0.7546 25893TIP3 OH242783 11.064 10.089 8.826 -0.2819 0.2250 0.1547 25893TIP3 H142784 11.100 10.005 8.855 -1.5817 -0.3842 0.1031 25893TIP3 H242785 11.051 10.139 8.906 -2.0973 -0.7234 0.5062 25894TIP3 OH242786 11.116 6.249 11.020 -0.6879 0.0900 0.4899 25894TIP3 H142787 11.170 6.267 11.097 2.1724 0.3832 -1.4066 25894TIP3 H242788 11.154 6.303 10.951 -1.8471 -1.6189 -1.6262 25895TIP3 OH242789 3.550 10.707 5.077 -0.1206 -0.1571 0.6722 25895TIP3 H142790 3.556 10.649 5.153 -0.8623 -0.4129 0.5411 25895TIP3 H242791 3.516 10.790 5.112 -0.9834 -0.4442 0.5484 25896TIP3 OH242792 0.026 1.827 11.101 -0.9531 -0.1162 -0.0173 25896TIP3 H142793 12.246 1.810 11.017 -2.3980 -0.0685 0.6528 25896TIP3 H242794 12.214 1.840 11.162 0.0577 1.2404 0.9709 25897TIP3 OH242795 5.105 8.491 13.060 0.1342 0.2106 0.1058 25897TIP3 H142796 5.018 8.516 13.088 -0.4354 1.1206 -2.2074 25897TIP3 H242797 5.099 8.396 13.045 -0.4134 0.2455 0.1038 25898TIP3 OH242798 4.314 0.282 5.358 0.7388 -0.6049 -0.7334 25898TIP3 H142799 4.332 0.373 5.381 0.3668 -0.6547 -0.2347 25898TIP3 H242800 4.252 0.253 5.424 0.0181 -0.8928 -1.5287 25899TIP3 OH242801 10.931 9.526 10.721 -0.2021 -0.7402 -0.0575 25899TIP3 H142802 10.840 9.505 10.701 -1.3289 3.6151 -0.6573 25899TIP3 H242803 10.969 9.551 10.637 0.2912 1.1841 0.6806 25900TIP3 OH242804 7.484 5.477 9.262 -0.3858 -0.0641 -0.7491 25900TIP3 H142805 7.525 5.547 9.313 0.7211 0.2032 -1.9424 25900TIP3 H242806 7.517 5.396 9.303 0.7628 0.1476 -1.2183 25901TIP3 OH242807 8.987 2.421 13.984 0.1193 0.3160 0.5739 25901TIP3 H142808 9.054 2.391 13.923 -1.5711 -0.2824 -1.1003 25901TIP3 H242809 9.031 2.485 14.040 2.4989 -1.3627 0.7419 25902TIP3 OH242810 10.485 1.883 13.348 -0.3367 -0.8757 -0.3230 25902TIP3 H142811 10.426 1.824 13.395 -1.5865 0.3377 -0.3112 25902TIP3 H242812 10.562 1.891 13.405 0.3493 -3.2567 -0.7938 25903TIP3 OH242813 5.919 0.882 2.189 0.3207 0.0599 0.3501 25903TIP3 H142814 5.995 0.936 2.169 1.1736 -0.9097 0.8379 25903TIP3 H242815 5.950 0.821 2.256 -0.2839 -1.7305 -0.9103 25904TIP3 OH242816 2.159 4.553 4.651 -0.0305 -0.6705 -0.1107 25904TIP3 H142817 2.226 4.504 4.604 0.6785 1.1906 -1.1291 25904TIP3 H242818 2.204 4.584 4.730 -0.1518 -0.7283 -0.0190 25905TIP3 OH242819 10.614 1.138 3.315 0.7670 0.4721 0.2527 25905TIP3 H142820 10.644 1.063 3.264 0.8000 -0.5069 1.6784 25905TIP3 H242821 10.640 1.214 3.262 0.2716 -0.5066 -1.4481 25906TIP3 OH242822 9.080 10.233 1.711 -0.2742 0.6782 -0.1764 25906TIP3 H142823 9.136 10.240 1.788 0.9740 -0.2408 -0.9616 25906TIP3 H242824 9.030 10.315 1.711 -0.2342 0.7426 1.5324 25907TIP3 OH242825 11.973 10.257 8.667 -0.3166 -0.2053 0.6044 25907TIP3 H142826 12.053 10.292 8.705 -0.2183 -0.5005 0.6672 25907TIP3 H242827 11.907 10.324 8.683 0.3733 1.0385 -1.3340 25908TIP3 OH242828 10.648 12.026 11.207 -0.6573 0.3216 0.2362 25908TIP3 H142829 10.599 12.043 11.287 -0.8815 -0.0408 0.1790 25908TIP3 H242830 10.585 11.983 11.149 -0.2654 -0.1795 0.1742 25909TIP3 OH242831 7.061 2.801 3.285 -0.3764 -0.1304 0.0912 25909TIP3 H142832 7.113 2.775 3.209 -0.3051 0.5411 -0.0905 25909TIP3 H242833 7.011 2.722 3.308 0.0379 -0.5062 -0.2914 25910TIP3 OH242834 9.262 0.953 4.822 0.4973 -0.1262 0.2560 25910TIP3 H142835 9.248 1.047 4.816 -1.0355 -0.1777 2.0641 25910TIP3 H242836 9.179 0.914 4.794 0.9540 -0.9297 -0.0127 25911TIP3 OH242837 2.845 9.475 10.830 -0.9637 0.3099 -0.0546 25911TIP3 H142838 2.867 9.382 10.835 -1.5951 0.2215 1.4348 25911TIP3 H242839 2.892 9.515 10.903 -0.3538 1.2485 -0.9348 25912TIP3 OH242840 9.199 10.928 3.138 0.1781 -0.0304 0.0544 25912TIP3 H142841 9.186 10.881 3.220 1.8181 0.1887 0.4714 25912TIP3 H242842 9.167 11.016 3.155 -0.9998 -0.4174 -0.0802 25913TIP3 OH242843 6.388 1.531 9.505 0.0599 0.0117 0.0319 25913TIP3 H142844 6.309 1.572 9.540 1.0955 1.1201 1.1650 25913TIP3 H242845 6.370 1.520 9.412 -1.6391 -0.2876 0.3648 25914TIP3 OH242846 9.944 1.291 0.381 0.2742 0.3877 -0.2959 25914TIP3 H142847 9.856 1.254 0.394 0.5199 0.1634 0.7748 25914TIP3 H242848 9.991 1.224 0.332 0.2072 -0.0072 0.1731 25915TIP3 OH242849 7.907 3.924 2.780 -0.5325 0.0643 -0.0378 25915TIP3 H142850 7.898 3.997 2.842 -3.4499 0.4151 -0.6988 25915TIP3 H242851 7.901 3.845 2.835 -2.3019 0.3773 0.3029 25916TIP3 OH242852 9.572 2.786 1.077 -0.7250 0.5815 -0.3290 25916TIP3 H142853 9.494 2.835 1.105 -1.4072 -0.0614 -1.0322 25916TIP3 H242854 9.644 2.848 1.087 -1.4092 1.3838 -0.1874 25917TIP3 OH242855 5.206 3.791 10.493 -0.4069 -0.0871 -0.1427 25917TIP3 H142856 5.154 3.740 10.555 0.7032 -0.7685 0.2718 25917TIP3 H242857 5.168 3.771 10.408 -0.9293 -0.4281 0.1634 25918TIP3 OH242858 3.134 9.784 13.996 -0.4747 -0.2974 -0.2525 25918TIP3 H142859 3.211 9.821 13.951 -0.0641 0.6668 1.1773 25918TIP3 H242860 3.075 9.858 14.006 -2.7512 -1.4627 -3.4230 25919TIP3 OH242861 2.681 2.758 2.450 0.4272 0.3731 0.0040 25919TIP3 H142862 2.590 2.786 2.441 0.5624 0.5904 -0.7727 25919TIP3 H242863 2.732 2.838 2.438 0.6956 0.5090 1.7694 25920TIP3 OH242864 0.213 7.871 13.618 -0.0041 0.0237 -0.0665 25920TIP3 H142865 0.193 7.859 13.526 0.8979 -4.2139 0.0491 25920TIP3 H242866 0.309 7.868 13.622 -0.0010 0.8472 0.9786 25921TIP3 OH242867 4.935 5.106 0.439 0.2635 -0.5768 -0.5280 25921TIP3 H142868 4.920 5.194 0.404 -0.1768 -0.5532 -0.2817 25921TIP3 H242869 5.030 5.100 0.448 0.4488 -0.7790 -2.2237 25922TIP3 OH242870 0.251 7.212 4.241 -0.5961 -0.4724 0.4187 25922TIP3 H142871 0.207 7.154 4.303 -1.7621 1.2715 1.2887 25922TIP3 H242872 0.218 7.299 4.262 0.8419 0.4812 -1.0724 25923TIP3 OH242873 6.838 2.129 3.686 0.0674 -0.1078 0.2156 25923TIP3 H142874 6.891 2.098 3.612 -2.1973 -1.9927 -0.7637 25923TIP3 H242875 6.747 2.118 3.656 -0.9445 -0.8026 3.1991 25924TIP3 OH242876 3.817 11.913 0.692 0.1817 -0.3767 0.4468 25924TIP3 H142877 3.864 11.862 0.758 0.0070 0.1340 0.9716 25924TIP3 H242878 3.874 11.987 0.673 -0.6604 0.5989 1.5605 25925TIP3 OH242879 1.733 1.462 4.827 0.2062 0.0634 -0.4034 25925TIP3 H142880 1.739 1.527 4.896 0.4702 0.0741 -0.4329 25925TIP3 H242881 1.815 1.472 4.778 0.7594 -1.0261 0.2469 25926TIP3 OH242882 2.717 10.782 1.423 -0.1472 -0.2272 -0.0835 25926TIP3 H142883 2.637 10.736 1.398 0.3364 -0.3822 -1.4037 25926TIP3 H242884 2.706 10.799 1.517 -1.9716 0.2317 -0.3263 25927TIP3 OH242885 7.051 10.825 5.342 0.4239 0.5969 -0.5235 25927TIP3 H142886 7.126 10.864 5.296 1.4201 0.9413 1.3094 25927TIP3 H242887 7.059 10.855 5.432 -0.9866 -0.7267 0.0973 25928TIP3 OH242888 0.123 0.036 3.264 0.3009 -0.1300 -0.4526 25928TIP3 H142889 0.198 12.254 3.224 1.2578 1.1834 -0.1453 25928TIP3 H242890 0.095 12.238 3.334 1.2546 -0.4697 -0.3534 25929TIP3 OH242891 5.946 0.600 11.537 0.1695 0.1765 -0.7121 25929TIP3 H142892 6.008 0.529 11.556 0.4906 0.5656 -0.2948 25929TIP3 H242893 5.865 0.573 11.581 0.1296 -0.1884 -1.0047 25930TIP3 OH242894 6.662 5.425 1.191 -0.5275 0.4304 -0.0062 25930TIP3 H142895 6.645 5.466 1.276 1.3800 0.7892 0.2403 25930TIP3 H242896 6.577 5.425 1.147 -1.3240 1.2403 1.4690 25931TIP3 OH242897 1.590 5.447 10.360 0.6108 0.3591 -0.4912 25931TIP3 H142898 1.542 5.516 10.315 1.1727 0.9355 -0.2187 25931TIP3 H242899 1.682 5.472 10.352 0.7180 0.6001 1.1536 25932TIP3 OH242900 3.565 9.230 0.482 0.2398 0.3733 0.1046 25932TIP3 H142901 3.489 9.265 0.529 -0.1713 -1.4525 0.8957 25932TIP3 H242902 3.641 9.265 0.529 -0.1628 -0.2828 1.3044 25933TIP3 OH242903 9.447 7.371 0.624 0.1193 -0.6418 -0.4580 25933TIP3 H142904 9.419 7.318 0.699 1.2069 0.5526 0.8462 25933TIP3 H242905 9.540 7.349 0.613 0.2098 -0.0704 -0.8205 25934TIP3 OH242906 1.207 1.091 1.523 -0.5744 0.2943 -0.5276 25934TIP3 H142907 1.207 1.064 1.615 1.8018 -1.8247 -1.0183 25934TIP3 H242908 1.244 1.179 1.524 0.7118 -0.2154 0.4924 25935TIP3 OH242909 8.573 3.179 12.649 0.9087 -0.2828 -0.4241 25935TIP3 H142910 8.577 3.245 12.718 0.2571 -0.6941 0.0286 25935TIP3 H242911 8.643 3.202 12.589 1.1846 0.3638 0.1318 25936TIP3 OH242912 5.606 4.740 13.770 -0.2854 0.8479 0.0582 25936TIP3 H142913 5.664 4.683 13.720 0.1355 1.0272 0.3364 25936TIP3 H242914 5.661 4.815 13.796 -1.2129 2.1967 -1.6604 25937TIP3 OH242915 4.283 6.643 11.400 -0.4443 -0.3982 -0.2072 25937TIP3 H142916 4.364 6.631 11.349 -0.8393 -0.6003 -0.7975 25937TIP3 H242917 4.213 6.631 11.336 -0.9450 -0.2579 0.3108 25938TIP3 OH242918 0.605 4.186 1.830 -0.1356 -0.7339 -0.0907 25938TIP3 H142919 0.650 4.157 1.751 -0.3674 0.7275 -0.7793 25938TIP3 H242920 0.675 4.215 1.888 0.3239 -4.3715 1.4704 25939TIP3 OH242921 11.740 0.445 2.246 -0.4589 -0.1420 -0.2509 25939TIP3 H142922 11.701 0.394 2.317 -0.0500 -5.1457 -3.1432 25939TIP3 H242923 11.833 0.449 2.268 -0.8438 2.0788 1.3248 25940TIP3 OH242924 11.257 7.236 2.243 -0.9762 0.3414 0.0381 25940TIP3 H142925 11.312 7.157 2.249 0.4112 1.3267 0.9286 25940TIP3 H242926 11.239 7.245 2.149 0.1885 -0.1661 -0.2605 25941TIP3 OH242927 0.240 1.332 13.162 0.1093 -0.0225 0.3246 25941TIP3 H142928 0.191 1.413 13.146 0.4043 0.2040 0.5391 25941TIP3 H242929 0.328 1.350 13.127 -0.3180 -0.9098 -1.3067 25942TIP3 OH242930 9.892 1.266 0.916 0.3438 0.1282 0.0995 25942TIP3 H142931 9.960 1.214 0.960 1.4624 1.3904 -0.0945 25942TIP3 H242932 9.884 1.345 0.969 0.3085 0.7918 -0.8730 25943TIP3 OH242933 8.562 9.374 3.217 -0.0050 0.1661 -0.4223 25943TIP3 H142934 8.633 9.333 3.167 0.9770 0.8706 0.3532 25943TIP3 H242935 8.526 9.303 3.270 0.7946 0.0012 -0.0831 25944TIP3 OH242936 0.587 9.627 0.576 -0.0044 0.5137 -0.2971 25944TIP3 H142937 0.619 9.567 0.508 0.0616 -1.5097 1.4077 25944TIP3 H242938 0.520 9.576 0.622 1.6126 0.8634 2.6585 25945TIP3 OH242939 11.521 0.866 13.899 0.0523 -0.4541 0.4586 25945TIP3 H142940 11.518 0.946 13.847 0.2916 -0.8903 -0.2340 25945TIP3 H242941 11.438 0.865 13.947 1.0355 1.4693 2.4003 25946TIP3 OH242942 0.353 11.666 11.589 0.1411 -0.4239 -0.5961 25946TIP3 H142943 0.391 11.609 11.656 0.3226 0.3260 -0.0539 25946TIP3 H242944 0.288 11.718 11.636 -1.4263 -1.5198 -1.4649 25947TIP3 OH242945 11.315 11.089 1.567 0.4848 -0.2899 0.6943 25947TIP3 H142946 11.260 11.032 1.621 -1.0204 -0.3229 -0.7955 25947TIP3 H242947 11.377 11.030 1.525 -0.0989 -0.6595 0.3255 25948TIP3 OH242948 0.565 2.707 1.735 -0.0742 -0.1069 -0.2307 25948TIP3 H142949 0.617 2.788 1.728 0.2867 -0.4914 -2.8720 25948TIP3 H242950 0.553 2.678 1.645 -3.2732 -1.1070 0.3902 25949TIP3 OH242951 7.156 6.994 1.069 0.1043 0.4609 0.0209 25949TIP3 H142952 7.237 6.986 1.120 0.0821 -0.7269 -0.0942 25949TIP3 H242953 7.123 6.905 1.064 -1.6461 1.0373 0.7204 25950TIP3 OH242954 9.550 10.299 1.029 0.0345 -0.5873 0.0497 25950TIP3 H142955 9.505 10.365 0.976 1.0588 -0.2668 -0.4322 25950TIP3 H242956 9.514 10.311 1.117 -0.5545 -0.1006 -0.2482 25951TIP3 OH242957 5.447 0.563 3.870 0.2801 0.1027 0.1411 25951TIP3 H142958 5.392 0.522 3.937 0.2087 2.1731 1.4297 25951TIP3 H242959 5.524 0.594 3.919 0.8446 0.5184 -0.9813 25952TIP3 OH242960 11.397 8.052 11.581 -0.1093 -0.1810 -0.1618 25952TIP3 H142961 11.419 8.004 11.502 -0.3084 1.5921 -1.3442 25952TIP3 H242962 11.309 8.086 11.565 0.8581 2.4806 -0.4028 25953TIP3 OH242963 7.894 2.139 2.042 -0.1088 0.5135 -0.4398 25953TIP3 H142964 7.900 2.071 1.975 -0.3264 -0.6192 0.6427 25953TIP3 H242965 7.901 2.221 1.994 3.8544 -0.2189 -1.4656 25954TIP3 OH242966 0.064 4.762 8.889 -0.0703 -0.0384 -0.2146 25954TIP3 H142967 0.007 4.839 8.892 1.0844 0.9151 -1.4892 25954TIP3 H242968 0.019 4.697 8.943 -1.7736 1.0526 -0.2370 25955TIP3 OH242969 3.091 9.640 12.001 0.2217 0.3218 -0.0666 25955TIP3 H142970 3.128 9.694 12.071 -0.4552 0.1813 0.4096 25955TIP3 H242971 3.079 9.701 11.928 -1.3775 1.0661 0.7616 25956TIP3 OH242972 1.628 8.882 11.088 0.0440 0.3384 0.2367 25956TIP3 H142973 1.557 8.821 11.067 0.8163 -0.2802 -0.6452 25956TIP3 H242974 1.674 8.842 11.162 2.0786 -1.5142 -1.8753 25957TIP3 OH242975 0.429 2.163 13.252 -0.4751 -0.2255 0.7852 25957TIP3 H142976 0.370 2.233 13.222 1.5697 1.1177 -0.3733 25957TIP3 H242977 0.466 2.196 13.334 -0.4740 -0.5408 0.9112 25958TIP3 OH242978 1.811 0.999 3.529 0.0062 -0.2688 -0.2073 25958TIP3 H142979 1.770 1.014 3.614 0.2532 -0.3572 -0.0745 25958TIP3 H242980 1.903 1.023 3.541 -0.3295 1.5989 -0.9570 25959TIP3 OH242981 6.555 4.495 1.176 -0.2000 0.0544 0.5017 25959TIP3 H142982 6.483 4.557 1.188 -1.7350 -1.5663 0.0508 25959TIP3 H242983 6.597 4.522 1.095 0.3293 1.5728 1.2380 25960TIP3 OH242984 0.794 6.378 2.627 0.1084 0.0341 -0.5568 25960TIP3 H142985 0.861 6.398 2.561 0.1714 0.2132 -0.4394 25960TIP3 H242986 0.743 6.307 2.588 -0.3012 0.6147 -1.1140 25961TIP3 OH242987 7.059 4.406 11.223 -0.2203 -0.2904 0.2800 25961TIP3 H142988 7.103 4.393 11.307 0.2844 0.5771 0.1519 25961TIP3 H242989 7.043 4.317 11.191 1.5251 -0.6426 0.2831 25962TIP3 OH242990 1.817 11.666 3.817 -0.0818 -0.4669 -0.1602 25962TIP3 H142991 1.864 11.583 3.814 2.4978 0.7615 1.5574 25962TIP3 H242992 1.877 11.728 3.776 -1.2886 0.8028 -0.0702 25963TIP3 OH242993 7.664 2.274 5.421 0.1166 -0.1626 0.0822 25963TIP3 H142994 7.678 2.193 5.371 -0.3903 0.9055 -1.8696 25963TIP3 H242995 7.574 2.266 5.454 0.4231 -0.8330 0.7992 25964TIP3 OH242996 2.244 4.714 11.102 0.6079 -0.1207 0.5356 25964TIP3 H142997 2.330 4.716 11.060 0.9458 -2.6533 0.9288 25964TIP3 H242998 2.261 4.674 11.188 -0.9424 -0.7135 0.6003 25965TIP3 OH242999 2.008 3.164 1.271 -0.0859 0.4593 0.1151 25965TIP3 H143000 2.046 3.183 1.357 2.8310 0.5461 -1.0605 25965TIP3 H243001 2.023 3.244 1.220 -0.9077 0.0790 -0.7500 25966TIP3 OH243002 1.900 8.424 12.283 0.4113 -0.0094 -0.0431 25966TIP3 H143003 1.987 8.384 12.280 1.1592 1.4932 0.6240 25966TIP3 H243004 1.884 8.440 12.376 -0.6106 -0.2761 -0.1549 25967TIP3 OH243005 7.917 6.060 14.073 0.4318 -0.3360 -0.6777 25967TIP3 H143006 7.826 6.030 14.078 0.9747 -2.1393 -0.7594 25967TIP3 H243007 7.957 6.002 14.008 1.0530 2.0837 -2.6067 25968TIP3 OH243008 4.617 3.355 8.974 -0.2076 1.1099 -0.2275 25968TIP3 H143009 4.546 3.364 8.910 -0.1247 -0.8796 -0.6778 25968TIP3 H243010 4.588 3.284 9.031 1.1965 0.5982 -0.1264 25969TIP3 OH243011 3.185 4.090 12.708 -0.4366 -0.1199 -0.1609 25969TIP3 H143012 3.262 4.147 12.711 -0.5946 0.0725 0.9674 25969TIP3 H243013 3.170 4.074 12.615 -1.0568 2.6011 -0.6179 25970TIP3 OH243014 9.435 1.474 5.472 -0.1859 0.4512 -0.3408 25970TIP3 H143015 9.489 1.521 5.409 -0.4640 1.4152 0.1192 25970TIP3 H243016 9.487 1.474 5.553 1.0778 -2.5579 -1.0280 25971TIP3 OH243017 10.530 2.506 3.511 0.0393 -0.2903 0.2445 25971TIP3 H143018 10.605 2.530 3.457 0.1419 0.2428 0.6071 25971TIP3 H243019 10.472 2.582 3.506 0.3822 0.0749 1.4492 25972TIP3 OH243020 8.728 5.945 12.947 1.1735 0.3410 0.8687 25972TIP3 H143021 8.707 5.912 13.034 -0.9751 -3.2453 -0.7473 25972TIP3 H243022 8.808 5.899 12.923 0.6423 -0.2959 0.2579 25973TIP3 OH243023 0.205 11.014 12.717 -0.0200 -0.1727 -0.1237 25973TIP3 H143024 0.286 11.009 12.768 -0.8357 0.3137 1.2913 25973TIP3 H243025 0.214 10.946 12.650 1.9301 0.4834 -0.5978 25974TIP3 OH243026 9.188 11.723 12.955 -0.0087 -0.0631 -0.5650 25974TIP3 H143027 9.164 11.777 12.880 -0.6993 0.3383 -0.0622 25974TIP3 H243028 9.282 11.706 12.943 0.0179 0.4905 -1.1959 25975TIP3 OH243029 11.023 0.486 10.907 0.5687 0.3299 -0.2285 25975TIP3 H143030 11.060 0.420 10.848 0.4315 0.8706 -0.9480 25975TIP3 H243031 10.946 0.444 10.946 0.0701 0.2872 -1.2197 25976TIP3 OH243032 2.749 10.426 3.436 -0.2433 0.9883 -0.4333 25976TIP3 H143033 2.733 10.428 3.341 -1.6666 1.4139 -0.1978 25976TIP3 H243034 2.839 10.394 3.444 -0.4146 0.0410 -1.9000 25977TIP3 OH243035 1.759 8.480 11.489 -0.0280 0.0418 -0.5771 25977TIP3 H143036 1.742 8.574 11.477 -4.4065 -0.3157 0.9372 25977TIP3 H243037 1.730 8.440 11.407 3.0844 -0.0413 -1.7511 25978TIP3 OH243038 4.044 8.235 10.167 0.1521 -0.1936 -0.3013 25978TIP3 H143039 3.951 8.251 10.152 -0.4087 -1.2046 1.7199 25978TIP3 H243040 4.078 8.320 10.198 -0.0871 0.1574 -0.9750 25979TIP3 OH243041 10.778 2.646 5.500 0.0695 0.5358 0.0812 25979TIP3 H143042 10.865 2.662 5.463 0.4243 -1.0498 0.1783 25979TIP3 H243043 10.738 2.733 5.504 1.8380 1.3814 0.5366 25980TIP3 OH243044 1.584 2.671 0.140 0.1753 0.0233 -0.2712 25980TIP3 H143045 1.527 2.602 0.176 -0.6194 -0.3865 -2.1865 25980TIP3 H243046 1.566 2.669 0.046 2.6474 0.5836 -0.8101 25981TIP3 OH243047 6.422 3.484 9.847 0.1149 -0.1200 0.0311 25981TIP3 H143048 6.481 3.445 9.782 -0.1614 -0.2284 -0.1564 25981TIP3 H243049 6.451 3.446 9.930 0.3933 -0.0734 -0.0419 25982TIP3 OH243050 9.536 11.314 2.995 0.4016 -0.3706 -0.3409 25982TIP3 H143051 9.498 11.227 3.013 -0.5866 0.1245 0.0786 25982TIP3 H243052 9.593 11.331 3.070 0.0018 -0.3496 -0.0327 25983TIP3 OH243053 6.598 11.164 2.741 0.4244 -0.1974 -0.0548 25983TIP3 H143054 6.621 11.124 2.825 0.7605 0.2231 0.0594 25983TIP3 H243055 6.502 11.163 2.739 0.2024 2.8971 1.9203 25984TIP3 OH243056 11.235 9.910 2.549 0.3049 0.0563 0.3413 25984TIP3 H143057 11.309 9.949 2.503 -0.0063 0.6687 0.3558 25984TIP3 H243058 11.227 9.822 2.511 -0.0713 0.6148 -0.9235 25985TIP3 OH243059 7.173 7.704 2.916 -0.0708 0.4814 -0.8176 25985TIP3 H143060 7.238 7.677 2.980 -0.7333 -0.7751 -0.6511 25985TIP3 H243061 7.199 7.661 2.834 -0.9200 -0.4106 -0.6407 25986TIP3 OH243062 0.697 5.206 1.132 -0.2572 0.1652 -0.0165 25986TIP3 H143063 0.636 5.169 1.196 1.0376 -1.0477 0.5649 25986TIP3 H243064 0.762 5.252 1.185 -1.1238 2.2635 -0.6696 25987TIP3 OH243065 10.735 7.924 0.231 -0.4750 -0.0404 -0.1085 25987TIP3 H143066 10.754 7.972 0.151 1.7514 0.8585 0.8692 25987TIP3 H243067 10.749 7.988 0.301 -0.5276 -1.2844 1.0933 25988TIP3 OH243068 8.486 9.032 10.959 -0.7914 0.4638 0.6968 25988TIP3 H143069 8.459 9.023 11.050 -0.2519 -0.2916 0.7795 25988TIP3 H243070 8.475 8.945 10.921 1.9260 -0.0014 0.8361 25989TIP3 OH243071 1.530 9.570 0.481 0.1976 0.5071 -0.0159 25989TIP3 H143072 1.492 9.627 0.549 2.7035 0.8880 1.2074 25989TIP3 H243073 1.500 9.608 0.399 -0.4619 1.9349 0.8311 25990TIP3 OH243074 8.118 1.795 1.481 0.1561 0.2353 -0.0790 25990TIP3 H143075 8.102 1.807 1.388 2.2022 -0.2118 -0.5398 25990TIP3 H243076 8.183 1.863 1.503 0.3655 -0.2317 0.7968 25991TIP3 OH243077 0.331 0.285 4.659 0.2131 0.6032 0.7779 25991TIP3 H143078 0.422 0.308 4.642 -0.0048 -0.1990 -1.9576 25991TIP3 H243079 0.335 0.197 4.696 0.5171 0.2415 -0.1060 25992TIP3 OH243080 12.157 7.532 13.238 -0.1064 0.3799 0.0632 25992TIP3 H143081 12.112 7.474 13.299 1.6821 0.4238 1.4984 25992TIP3 H243082 12.120 7.510 13.153 -0.7218 -1.6208 0.7860 25993TIP3 OH243083 9.160 9.194 13.812 -0.3601 -0.4807 -0.2613 25993TIP3 H143084 9.216 9.226 13.742 -1.2414 0.6160 -0.5049 25993TIP3 H243085 9.071 9.197 13.775 -0.9983 1.2845 1.2436 25994TIP3 OH243086 11.292 9.287 13.172 -0.4219 -0.1789 -0.3936 25994TIP3 H143087 11.284 9.194 13.151 3.4698 -0.0161 -3.9052 25994TIP3 H243088 11.350 9.289 13.248 -1.1132 -0.5367 0.1683 25995TIP3 OH243089 8.959 9.307 13.093 -0.3138 0.3993 -0.0983 25995TIP3 H143090 8.884 9.285 13.038 0.0227 1.4379 -1.0227 25995TIP3 H243091 8.926 9.376 13.151 -0.6207 -0.5747 0.9134 25996TIP3 OH243092 10.620 0.198 10.780 0.2021 0.2321 -0.0904 25996TIP3 H143093 10.673 0.269 10.745 2.2746 -1.1391 0.1013 25996TIP3 H243094 10.585 0.232 10.862 -0.8021 1.8070 -1.1008 25997TIP3 OH243095 11.121 8.280 2.275 -0.0514 0.1440 -0.0102 25997TIP3 H143096 11.031 8.271 2.245 0.8051 1.6820 -3.5402 25997TIP3 H243097 11.149 8.366 2.243 2.7557 -0.4095 0.6460 25998TIP3 OH243098 3.645 11.438 12.056 -0.4222 -0.3455 -0.0557 25998TIP3 H143099 3.676 11.429 11.965 0.7138 0.4613 0.2390 25998TIP3 H243100 3.618 11.529 12.063 2.3603 0.4906 1.2342 25999TIP3 OH243101 11.963 11.818 5.150 -0.2585 -0.1303 -0.8666 25999TIP3 H143102 12.038 11.773 5.188 -0.9753 -0.7947 -0.1772 25999TIP3 H243103 11.924 11.866 5.224 0.3135 1.3975 -1.5240 26000TIP3 OH243104 2.068 3.902 3.293 0.2953 -0.1481 -0.2666 26000TIP3 H143105 2.057 3.867 3.382 1.4229 -0.7398 -0.3490 26000TIP3 H243106 2.162 3.893 3.275 0.3897 1.6024 -0.8405 26001TIP3 OH243107 7.480 1.868 3.748 -0.1412 0.2483 -0.3873 26001TIP3 H143108 7.506 1.780 3.724 0.7476 0.8908 -1.9463 26001TIP3 H243109 7.455 1.862 3.840 -2.2141 -2.0511 -1.0025 26002TIP3 OH243110 9.884 9.592 3.833 0.3391 0.5096 0.0638 26002TIP3 H143111 9.792 9.568 3.818 -0.2400 1.9137 1.0582 26002TIP3 H243112 9.928 9.569 3.752 -0.6927 -1.0823 -0.0931 26003TIP3 OH243113 9.821 9.539 12.182 -0.2168 0.1347 -0.0803 26003TIP3 H143114 9.740 9.493 12.163 0.2135 -0.3735 -0.7092 26003TIP3 H243115 9.826 9.540 12.278 -0.6216 -0.4392 -0.0503 26004TIP3 OH243116 0.595 4.955 8.644 0.2150 -0.2876 -0.1100 26004TIP3 H143117 0.542 4.900 8.702 -0.8970 0.0275 -0.8014 26004TIP3 H243118 0.588 5.043 8.683 1.3616 -0.4747 0.5604 26005TIP3 OH243119 8.524 2.187 2.358 -0.2452 0.2525 0.4848 26005TIP3 H143120 8.573 2.246 2.301 0.7403 0.4208 1.4627 26005TIP3 H243121 8.487 2.122 2.299 -1.3267 1.8005 -0.6120 26006TIP3 OH243122 5.927 5.035 3.218 0.1447 -0.4005 0.0518 26006TIP3 H143123 5.852 4.976 3.205 -0.1778 -0.0838 0.4264 26006TIP3 H243124 5.990 4.983 3.267 0.5202 -0.9370 -0.9738 26007TIP3 OH243125 3.416 4.834 11.497 -0.1291 -0.4851 -0.0245 26007TIP3 H143126 3.323 4.825 11.476 -0.0581 0.1475 -0.6300 26007TIP3 H243127 3.460 4.832 11.412 0.6579 -3.3336 0.3424 26008TIP3 OH243128 11.371 9.813 14.184 -0.2951 -0.1412 -0.2864 26008TIP3 H143129 11.373 9.909 14.190 3.0331 -0.0373 -0.9433 26008TIP3 H243130 11.286 9.793 14.144 -1.4106 2.4433 0.5686 26009TIP3 OH243131 1.430 4.390 12.368 -0.1610 -0.2028 0.0353 26009TIP3 H143132 1.375 4.456 12.409 1.0124 0.3394 0.7965 26009TIP3 H243133 1.516 4.402 12.409 1.1934 0.6309 -2.8013 26010TIP3 OH243134 9.941 2.958 2.298 -0.4255 -0.3849 0.2980 26010TIP3 H143135 9.954 2.865 2.281 -2.2361 -0.7081 0.4147 26010TIP3 H243136 9.890 2.961 2.379 0.3331 0.7489 0.7468 26011TIP3 OH243137 3.985 12.009 4.852 0.2507 -0.0561 0.1143 26011TIP3 H143138 3.893 12.010 4.878 0.0787 0.3895 -0.4832 26011TIP3 H243139 4.032 11.979 4.930 -0.5100 -1.5766 0.0219 26012TIP3 OH243140 1.300 9.887 2.526 0.5219 0.0639 -0.0844 26012TIP3 H143141 1.221 9.837 2.541 0.9688 -0.2520 1.3557 26012TIP3 H243142 1.364 9.852 2.588 2.8616 -1.9508 -3.3091 26013TIP3 OH243143 8.310 0.489 4.401 -0.0548 0.3920 -0.5607 26013TIP3 H143144 8.399 0.517 4.425 -0.2826 1.1345 -0.5447 26013TIP3 H243145 8.322 0.437 4.322 0.3083 1.3474 -1.1513 26014TIP3 OH243146 8.154 2.181 12.062 -0.0312 0.2077 -0.1671 26014TIP3 H143147 8.073 2.137 12.037 0.7048 -0.4791 -1.4358 26014TIP3 H243148 8.211 2.171 11.986 1.4021 0.2904 0.8590 26015TIP3 OH243149 3.662 7.103 13.895 -0.1402 0.0397 0.1193 26015TIP3 H143150 3.678 7.061 13.810 -0.0741 -1.4035 0.8055 26015TIP3 H243151 3.584 7.058 13.929 -0.5621 1.0627 0.5509 26016TIP3 OH243152 4.478 10.595 1.554 -0.0874 0.6502 0.0143 26016TIP3 H143153 4.475 10.565 1.463 0.8695 -1.0639 0.5051 26016TIP3 H243154 4.469 10.690 1.549 -1.4306 0.4797 -1.7702 26017TIP3 OH243155 10.444 11.174 10.798 0.1347 -0.4484 -0.2326 26017TIP3 H143156 10.374 11.144 10.740 -1.0078 -0.9469 1.3363 26017TIP3 H243157 10.477 11.255 10.757 -0.3632 -0.9835 -1.7378 26018TIP3 OH243158 6.490 6.342 13.711 0.2911 0.0782 -0.5889 26018TIP3 H143159 6.462 6.310 13.796 -1.2360 -2.2055 -1.8438 26018TIP3 H243160 6.570 6.391 13.729 -0.3726 0.3132 2.2099 26019TIP3 OH243161 3.280 6.996 12.039 0.1154 0.0046 0.3748 26019TIP3 H143162 3.360 7.013 12.090 -0.6163 0.3882 1.4207 26019TIP3 H243163 3.285 7.058 11.967 -0.4010 1.7699 1.7785 26020TIP3 OH243164 3.785 1.625 4.207 -0.5163 -0.4948 -0.3644 26020TIP3 H143165 3.712 1.592 4.260 -0.3797 -1.0602 -0.5165 26020TIP3 H243166 3.861 1.616 4.264 -0.7033 1.0445 0.1629 26021TIP3 OH243167 4.080 10.021 10.505 -0.2758 0.1063 -0.2712 26021TIP3 H143168 4.094 9.939 10.552 0.7231 -0.5779 -1.6903 26021TIP3 H243169 4.018 10.000 10.436 0.2889 0.4284 -0.8927 26022TIP3 OH243170 11.320 7.976 3.280 0.2771 -0.5963 -0.6698 26022TIP3 H143171 11.245 8.006 3.332 1.5192 -0.4760 1.1692 26022TIP3 H243172 11.345 7.893 3.320 1.3709 -0.4301 -0.9721 26023TIP3 OH243173 10.464 7.405 13.930 0.5487 -0.4925 0.3673 26023TIP3 H143174 10.557 7.427 13.921 0.4185 0.7978 1.7074 26023TIP3 H243175 10.453 7.390 14.024 -0.9772 1.3090 0.5264 26024TIP3 OH243176 12.039 5.834 12.339 0.0619 -0.2410 0.0522 26024TIP3 H143177 12.056 5.741 12.352 0.8060 0.0728 1.5476 26024TIP3 H243178 12.123 5.876 12.359 -0.5904 0.8311 0.6233 26025TIP3 OH243179 9.369 3.364 2.090 0.1584 -0.3468 0.1279 26025TIP3 H143180 9.440 3.426 2.109 -0.1215 0.0580 -0.1430 26025TIP3 H243181 9.408 3.301 2.030 0.1027 0.2581 -0.5509 26026TIP3 OH243182 1.850 0.763 9.689 -0.3027 -0.1331 0.0423 26026TIP3 H143183 1.771 0.714 9.665 -0.9245 1.1464 -0.5923 26026TIP3 H243184 1.916 0.733 9.628 -0.1392 -1.5400 0.8548 26027TIP3 OH243185 1.548 2.301 2.627 0.1065 0.6604 -0.0094 26027TIP3 H143186 1.585 2.213 2.615 1.3499 0.7986 2.2368 26027TIP3 H243187 1.495 2.316 2.549 0.4321 -1.7988 -0.7762 26028TIP3 OH243188 9.309 6.316 12.517 -0.2345 -0.1462 -0.3815 26028TIP3 H143189 9.343 6.260 12.587 -0.2651 1.0037 0.5777 26028TIP3 H243190 9.295 6.256 12.443 -0.2559 -1.3971 0.6041 26029TIP3 OH243191 1.984 0.856 0.465 0.5789 0.2075 -0.3005 26029TIP3 H143192 2.073 0.827 0.485 1.2662 -0.4171 -3.7551 26029TIP3 H243193 1.928 0.792 0.511 1.9718 -1.3936 -0.7118 26030TIP3 OH243194 10.675 4.676 11.062 0.2448 0.4319 0.0634 26030TIP3 H143195 10.724 4.659 10.982 -1.0276 -1.3297 -0.4306 26030TIP3 H243196 10.584 4.659 11.038 -0.1866 -0.0362 1.8517 26031TIP3 OH243197 7.250 7.366 2.954 -0.0695 -0.6764 0.0611 26031TIP3 H143198 7.276 7.408 3.036 0.4255 -0.9340 0.0390 26031TIP3 H243199 7.324 7.380 2.896 -0.5993 -0.0915 -0.4981 26032TIP3 OH243200 12.108 1.218 12.963 -0.0514 -0.1328 -0.1502 26032TIP3 H143201 12.160 1.279 12.911 0.6906 -1.0613 -0.5138 26032TIP3 H243202 12.148 1.221 13.050 -0.7428 0.7537 0.1557 26033TIP3 OH243203 4.921 0.864 4.744 0.1529 -0.5865 0.2245 26033TIP3 H143204 4.994 0.810 4.714 3.1389 2.3226 1.5236 26033TIP3 H243205 4.931 0.866 4.840 -2.8069 -1.4633 0.6525 26034TIP3 OH243206 1.134 3.548 8.823 -0.6070 -0.2561 0.1985 26034TIP3 H143207 1.108 3.536 8.732 -1.7538 -0.2244 0.5028 26034TIP3 H243208 1.204 3.484 8.838 1.1122 1.1747 -1.2828 26035TIP3 OH243209 5.284 6.266 3.384 -0.0102 0.2346 0.4976 26035TIP3 H143210 5.363 6.215 3.370 -0.0405 0.6806 -1.6510 26035TIP3 H243211 5.315 6.348 3.424 0.8128 0.8497 -1.2822 26036TIP3 OH243212 7.382 7.937 3.515 -0.0382 0.1753 0.1230 26036TIP3 H143213 7.449 7.991 3.555 1.4222 -0.3733 -1.4802 26036TIP3 H243214 7.313 7.999 3.489 0.1663 0.8340 1.0906 26037TIP3 OH243215 1.800 11.464 3.209 -0.4396 -0.4606 -0.3851 26037TIP3 H143216 1.874 11.523 3.222 -0.0916 -0.9070 -0.3249 26037TIP3 H243217 1.825 11.384 3.254 -1.2819 -0.3624 0.2867 26038TIP3 OH243218 11.616 2.320 9.395 0.8430 0.2820 0.1617 26038TIP3 H143219 11.600 2.390 9.332 1.1794 0.9695 0.8220 26038TIP3 H243220 11.528 2.296 9.426 0.5272 -1.2138 -1.7473 26039TIP3 OH243221 1.088 6.161 10.921 0.6006 0.1937 0.4482 26039TIP3 H143222 1.124 6.190 10.837 2.9576 3.8678 2.4749 26039TIP3 H243223 0.995 6.146 10.903 0.8924 1.3665 -2.6717 26040TIP3 OH243224 0.768 0.493 9.081 -0.5188 -0.2974 0.6176 26040TIP3 H143225 0.726 0.573 9.050 -1.6703 -0.7480 0.9697 26040TIP3 H243226 0.861 0.516 9.089 -0.8214 0.9695 0.6144 26041TIP3 OH243227 7.579 0.777 2.864 0.5921 0.0112 -0.0413 26041TIP3 H143228 7.591 0.814 2.951 -0.4434 0.9202 -0.2597 26041TIP3 H243229 7.512 0.710 2.875 0.7156 -0.1156 -0.0685 26042TIP3 OH243230 9.248 6.885 12.065 0.2970 -0.5895 -0.2766 26042TIP3 H143231 9.286 6.946 12.127 0.3175 -1.8668 1.0130 26042TIP3 H243232 9.306 6.888 11.989 1.1881 -0.2021 0.4135 26043TIP3 OH243233 10.172 5.403 2.772 0.1911 -0.4892 -0.6386 26043TIP3 H143234 10.246 5.357 2.731 -1.2237 -3.1127 -0.4563 26043TIP3 H243235 10.104 5.404 2.705 -0.4473 -0.3479 0.0005 26044TIP3 OH243236 6.350 3.081 2.486 -0.1496 -0.3248 -0.3194 26044TIP3 H143237 6.350 3.031 2.567 -0.2562 0.7908 0.4024 26044TIP3 H243238 6.321 3.169 2.513 -0.8790 -0.1178 -1.6757 26045TIP3 OH243239 1.287 0.650 3.675 0.1964 0.2353 -0.0518 26045TIP3 H143240 1.305 0.739 3.646 -2.1069 -0.3077 -3.7282 26045TIP3 H243241 1.332 0.594 3.612 -1.0531 -1.1391 0.2067 26046TIP3 OH243242 11.630 10.060 1.082 -0.2301 -0.2613 -0.0882 26046TIP3 H143243 11.663 10.083 0.995 1.5946 -1.3451 0.2868 26046TIP3 H243244 11.558 9.999 1.065 -0.1691 -0.1320 -0.8356 26047TIP3 OH243245 9.841 4.068 10.835 0.5154 -0.4865 -0.1137 26047TIP3 H143246 9.845 4.025 10.750 -0.4026 -0.4355 -0.1897 26047TIP3 H243247 9.859 4.160 10.816 2.8252 -0.8394 0.0933 26048TIP3 OH243248 11.742 7.349 10.523 -0.2034 0.0143 -0.4437 26048TIP3 H143249 11.802 7.422 10.537 0.9186 -0.7761 -0.9651 26048TIP3 H243250 11.657 7.382 10.550 0.7300 0.6085 2.0622 26049TIP3 OH243251 0.674 11.696 10.106 0.0018 0.5043 -0.4930 26049TIP3 H143252 0.620 11.774 10.118 -0.4156 0.2455 -0.6824 26049TIP3 H243253 0.618 11.623 10.132 0.4858 0.2872 -0.0326 26050TIP3 OH243254 3.983 10.473 0.966 -0.8843 0.4161 -0.2421 26050TIP3 H143255 4.028 10.518 1.037 -2.0322 -0.9337 1.4231 26050TIP3 H243256 3.900 10.520 0.956 -2.4783 -1.6413 2.0954 26051TIP3 OH243257 11.882 2.565 9.596 0.2574 -0.0475 -0.0922 26051TIP3 H143258 11.807 2.624 9.589 -0.0763 -0.4679 -0.0990 26051TIP3 H243259 11.957 2.618 9.571 -0.0408 0.3746 -0.0914 26052TIP3 OH243260 1.962 9.762 3.971 0.1300 -0.4211 -0.4047 26052TIP3 H143261 1.932 9.685 3.923 -1.2570 -0.8935 1.1190 26052TIP3 H243262 2.022 9.728 4.036 0.5991 -0.0274 -0.6290 26053TIP3 OH243263 11.209 8.782 11.636 0.3302 0.6563 0.9972 26053TIP3 H143264 11.176 8.842 11.704 0.9820 1.9586 0.2022 26053TIP3 H243265 11.200 8.695 11.675 0.5553 1.3511 2.7163 26054TIP3 OH243266 0.534 5.690 13.518 0.1495 -0.1103 -0.4388 26054TIP3 H143267 0.585 5.771 13.521 -0.1820 0.1049 -0.5838 26054TIP3 H243268 0.470 5.705 13.448 0.3986 -0.6807 -0.7934 26055TIP3 OH243269 6.278 0.987 10.762 -0.5732 -0.0626 -0.5604 26055TIP3 H143270 6.196 0.940 10.777 -0.5164 -0.1004 -0.3722 26055TIP3 H243271 6.276 1.060 10.824 0.1408 -0.8220 0.3886 26056TIP3 OH243272 5.806 5.514 2.451 -0.4323 -0.1848 0.0982 26056TIP3 H143273 5.799 5.420 2.470 -2.3292 -0.0967 0.0352 26056TIP3 H243274 5.882 5.543 2.502 0.5851 -1.8597 -0.3995 26057TIP3 OH243275 1.938 10.319 12.966 0.3102 -0.1193 -0.7789 26057TIP3 H143276 1.919 10.370 13.045 -0.0665 -1.0163 -0.2759 26057TIP3 H243277 1.979 10.382 12.906 1.6891 0.2959 0.5481 26058TIP3 OH243278 10.285 11.393 11.438 0.5132 0.4148 0.5745 26058TIP3 H143279 10.311 11.484 11.427 -0.6820 0.7650 0.5033 26058TIP3 H243280 10.189 11.395 11.435 0.4681 -0.8254 0.7016 26059TIP3 OH243281 11.595 5.191 11.837 -0.1146 -0.0047 0.7377 26059TIP3 H143282 11.516 5.212 11.887 0.6521 -1.1975 2.5607 26059TIP3 H243283 11.667 5.211 11.896 0.9129 -0.0147 -0.4712 26060TIP3 OH243284 8.190 8.410 3.393 -0.1551 -0.7413 -0.5615 26060TIP3 H143285 8.119 8.474 3.386 1.7635 1.4542 -1.5793 26060TIP3 H243286 8.188 8.362 3.310 0.0372 -0.1006 -0.9451 26061TIP3 OH243287 11.029 11.349 12.840 -0.0430 -0.3445 -0.3034 26061TIP3 H143288 10.964 11.410 12.806 0.4119 0.4494 0.2420 26061TIP3 H243289 11.071 11.313 12.761 0.0863 0.4771 -0.6227 26062TIP3 OH243290 6.049 0.249 10.032 -0.5611 0.4111 -0.4437 26062TIP3 H143291 6.010 0.334 10.051 -1.4421 0.0494 -0.5617 26062TIP3 H243292 6.137 0.269 10.001 -1.2383 1.3833 -1.8436 26063TIP3 OH243293 8.864 1.233 4.483 0.0696 0.0250 0.1926 26063TIP3 H143294 8.898 1.315 4.448 0.6831 -0.2663 0.1021 26063TIP3 H243295 8.794 1.208 4.422 0.8228 -0.2428 -0.5739 26064TIP3 OH243296 8.529 4.837 3.245 0.0148 0.3846 -0.2718 26064TIP3 H143297 8.494 4.917 3.207 -0.0195 -0.6721 -2.6046 26064TIP3 H243298 8.622 4.855 3.258 -0.3381 1.4143 1.0479 26065TIP3 OH243299 12.101 10.907 13.114 0.1093 -0.6043 -0.1278 26065TIP3 H143300 12.121 10.845 13.045 -0.7409 -0.5461 -0.4359 26065TIP3 H243301 12.074 10.987 13.068 0.2993 -0.3090 0.2650 26066TIP3 OH243302 7.426 2.040 9.757 0.4058 0.6559 0.3836 26066TIP3 H143303 7.508 2.001 9.726 -0.6848 -0.9081 -0.7060 26066TIP3 H243304 7.396 2.093 9.683 0.4584 1.2512 0.7915 26067TIP3 OH243305 8.024 1.630 12.257 0.1957 0.7177 0.3975 26067TIP3 H143306 8.109 1.611 12.217 0.9060 1.5845 1.4469 26067TIP3 H243307 8.030 1.723 12.281 -0.3428 0.3272 2.1510 26068TIP3 OH243308 0.452 10.896 13.130 -0.3036 0.0734 0.6729 26068TIP3 H143309 0.486 10.856 13.210 -1.9007 -1.2379 0.7332 26068TIP3 H243310 0.498 10.980 13.124 3.6772 -1.8745 0.2259 26069TIP3 OH243311 3.829 2.408 3.458 -0.1092 0.4455 -0.1259 26069TIP3 H143312 3.820 2.350 3.533 -0.1508 0.2089 -0.3149 26069TIP3 H243313 3.910 2.380 3.415 0.1949 0.9178 0.1226 26070TIP3 OH243314 1.041 3.104 12.416 -0.5866 -0.3541 0.0969 26070TIP3 H143315 0.957 3.147 12.399 -0.6106 -0.8424 -1.0467 26070TIP3 H243316 1.107 3.172 12.398 -0.6893 -0.2546 0.0940 26071TIP3 OH243317 6.259 6.082 13.794 0.0874 0.0070 0.8437 26071TIP3 H143318 6.311 6.138 13.851 -0.4489 -0.6463 2.0064 26071TIP3 H243319 6.228 6.140 13.724 0.1198 0.9997 1.6344 26072TIP3 OH243320 2.673 9.373 0.390 -0.1254 -0.2856 -0.1897 26072TIP3 H143321 2.661 9.292 0.341 -4.5378 -0.8887 1.4277 26072TIP3 H243322 2.687 9.440 0.323 -2.7712 -1.5099 -2.1334 26073TIP3 OH243323 5.023 6.344 12.196 -0.2725 0.4638 0.5475 26073TIP3 H143324 4.950 6.309 12.145 -0.3445 1.1382 0.1661 26073TIP3 H243325 4.996 6.332 12.287 -0.2740 -0.4835 0.4313 26074TIP3 OH243326 10.434 5.324 10.122 0.2178 -0.2038 0.0454 26074TIP3 H143327 10.444 5.417 10.143 0.7165 -0.5480 1.4778 26074TIP3 H243328 10.356 5.320 10.067 0.3348 1.0875 -0.2397 26075TIP3 OH243329 0.854 0.841 4.748 0.4433 -0.2225 0.8776 26075TIP3 H143330 0.891 0.764 4.790 0.6376 -0.7497 -0.2085 26075TIP3 H243331 0.897 0.844 4.662 -1.4369 -0.4064 -0.1211 26076TIP3 OH243332 11.470 0.513 1.985 -0.3064 -0.1113 -0.0103 26076TIP3 H143333 11.503 0.423 1.994 0.0473 0.1435 1.6527 26076TIP3 H243334 11.442 0.537 2.073 -1.2328 1.1165 -0.6052 26077TIP3 OH243335 11.450 9.011 11.420 -0.3787 0.4481 0.3982 26077TIP3 H143336 11.366 8.965 11.419 -0.2201 0.1193 -1.7222 26077TIP3 H243337 11.426 9.103 11.428 -1.1026 0.5103 -1.7628 26078TIP3 OH243338 3.739 6.203 10.695 0.1436 -0.5951 0.0368 26078TIP3 H143339 3.717 6.282 10.647 -0.0644 0.0838 1.2020 26078TIP3 H243340 3.808 6.161 10.643 0.7513 0.7118 -0.2373 26079TIP3 OH243341 4.760 12.065 9.986 -0.6147 -0.0059 0.2175 26079TIP3 H143342 4.682 12.121 9.985 0.1393 1.1280 1.2315 26079TIP3 H243343 4.772 12.042 10.078 -0.3591 -1.0741 -0.0693 26080TIP3 OH243344 7.077 8.126 9.670 0.6896 0.3658 -0.0129 26080TIP3 H143345 7.083 8.164 9.583 0.1959 0.7371 0.1098 26080TIP3 H243346 7.087 8.032 9.655 2.0442 0.5341 -0.3020 26081TIP3 OH243347 3.914 10.880 12.187 -0.3890 -0.5994 -0.1293 26081TIP3 H143348 3.928 10.909 12.097 -0.2599 0.1448 0.1237 26081TIP3 H243349 3.831 10.919 12.212 -1.7613 -2.9289 -0.7736 26082TIP3 OH243350 11.406 6.612 10.196 -0.0207 -0.4963 -0.0145 26082TIP3 H143351 11.362 6.689 10.160 -1.7122 -1.1605 0.5404 26082TIP3 H243352 11.495 6.642 10.214 0.3371 0.4316 -2.7611 26083TIP3 OH243353 4.806 7.765 4.803 0.0763 0.1583 0.5213 26083TIP3 H143354 4.711 7.754 4.809 0.0519 -1.5102 -1.4987 26083TIP3 H243355 4.818 7.847 4.756 -0.2683 1.1939 2.1556 26084TIP3 OH243356 2.322 11.766 9.506 -0.3372 -0.5040 0.2254 26084TIP3 H143357 2.330 11.830 9.436 0.3711 0.8755 1.5237 26084TIP3 H243358 2.359 11.685 9.468 1.9001 0.7099 -0.3911 26085TIP3 OH243359 8.407 10.177 10.857 0.4414 -0.2663 0.5829 26085TIP3 H143360 8.500 10.154 10.860 -0.0819 -2.6629 0.0877 26085TIP3 H243361 8.397 10.244 10.925 2.6323 0.6101 0.1393 26086TIP3 OH243362 0.147 10.293 13.407 -0.0662 0.4526 0.3399 26086TIP3 H143363 0.067 10.251 13.375 0.5460 -0.3150 -0.2077 26086TIP3 H243364 0.210 10.222 13.415 1.0226 1.2767 -0.7136 26087TIP3 OH243365 0.130 1.148 13.812 -0.4529 -0.2063 0.0089 26087TIP3 H143366 0.079 1.229 13.813 -0.5083 -0.2022 1.8546 26087TIP3 H243367 0.178 1.150 13.895 2.5927 -0.2171 -1.6091 26088TIP3 OH243368 3.915 4.247 3.320 0.6811 -0.3172 0.1098 26088TIP3 H143369 3.841 4.232 3.261 -0.7326 0.3336 1.6337 26088TIP3 H243370 3.985 4.280 3.263 -0.7027 0.5389 -1.1613 26089TIP3 OH243371 6.159 11.129 5.529 -0.1503 0.2869 0.5077 26089TIP3 H143372 6.230 11.072 5.501 -0.0186 1.5667 -2.0960 26089TIP3 H243373 6.080 11.091 5.489 -0.1481 1.5366 -0.7410 26090TIP3 OH243374 1.152 10.216 13.795 -0.3111 -0.0764 -0.1523 26090TIP3 H143375 1.078 10.225 13.855 -1.0630 1.3209 -1.2271 26090TIP3 H243376 1.209 10.152 13.837 -0.3263 1.5107 2.5300 26091TIP3 OH243377 2.473 7.704 10.346 0.2372 0.7057 0.7878 26091TIP3 H143378 2.451 7.754 10.267 -0.8767 -0.3722 0.3801 26091TIP3 H243379 2.403 7.726 10.408 0.1417 0.2169 0.8568 26092TIP3 OH243380 8.019 8.017 14.147 0.1289 -0.4627 0.5043 26092TIP3 H143381 7.975 8.100 14.129 0.6440 0.1503 1.9294 26092TIP3 H243382 8.011 7.967 14.065 -2.4674 -0.0663 0.4420 26093TIP3 OH243383 3.563 0.454 11.794 -0.2565 0.0130 -0.3502 26093TIP3 H143384 3.614 0.501 11.729 -0.9305 0.8222 -0.3098 26093TIP3 H243385 3.609 0.469 11.876 0.9286 -1.5041 -0.7026 26094TIP3 OH243386 2.587 11.108 3.190 0.4037 -0.1670 0.6313 26094TIP3 H143387 2.606 11.201 3.183 -1.7497 0.3667 0.9055 26094TIP3 H243388 2.628 11.081 3.272 1.1349 0.5092 0.4937 26095TIP3 OH243389 4.305 4.749 12.575 0.2122 -0.1576 -0.4898 26095TIP3 H143390 4.345 4.798 12.647 1.1637 -0.9054 -0.5056 26095TIP3 H243391 4.283 4.664 12.613 -2.1937 0.4812 -0.2322 26096TIP3 OH243392 11.438 9.891 4.140 -0.8562 -0.3952 -0.1097 26096TIP3 H143393 11.374 9.878 4.069 -2.3006 -2.5263 1.4501 26096TIP3 H243394 11.492 9.812 4.137 -1.5400 -0.9726 1.6932 26097TIP3 OH243395 9.089 3.396 13.489 -0.3736 -0.2448 0.4137 26097TIP3 H143396 9.054 3.376 13.402 0.5332 1.0337 -0.2916 26097TIP3 H243397 9.108 3.311 13.528 0.9457 -0.8570 -1.3941 26098TIP3 OH243398 9.887 3.662 3.688 0.2354 0.1363 0.1633 26098TIP3 H143399 9.838 3.745 3.691 0.5363 0.3063 0.5557 26098TIP3 H243400 9.826 3.597 3.723 0.6462 0.5488 1.7694 26099TIP3 OH243401 1.047 0.069 4.891 0.7672 -0.4129 -0.6066 26099TIP3 H143402 1.138 0.037 4.892 1.1832 0.6923 -1.0010 26099TIP3 H243403 0.997 12.260 4.850 1.4092 -1.1263 -0.1932 26100TIP3 OH243404 0.332 8.965 1.638 0.0889 0.6758 -0.5013 26100TIP3 H143405 0.271 8.946 1.709 0.2661 -0.4819 -0.6417 26100TIP3 H243406 0.410 8.999 1.682 -0.1083 0.7456 -0.2063 26101TIP3 OH243407 10.220 4.643 4.075 -0.4721 -0.1616 -0.0371 26101TIP3 H143408 10.218 4.738 4.069 1.4066 0.0392 1.5775 26101TIP3 H243409 10.313 4.621 4.079 -0.8914 -1.9502 1.0791 26102TIP3 OH243410 0.499 5.092 1.795 -0.0335 0.1029 -0.1744 26102TIP3 H143411 0.483 5.085 1.700 -0.8805 -0.4870 -0.0096 26102TIP3 H243412 0.419 5.131 1.830 0.1652 0.0665 0.3339 26103TIP3 OH243413 6.113 6.695 3.764 -0.7096 0.1775 0.3083 26103TIP3 H143414 6.066 6.778 3.767 -0.1880 0.5261 -0.6754 26103TIP3 H243415 6.137 6.677 3.855 -0.2090 1.4710 0.4455 26104TIP3 OH243416 9.169 9.247 2.963 -0.0955 0.4157 0.6199 26104TIP3 H143417 9.200 9.158 2.951 2.3438 1.3214 -0.3344 26104TIP3 H243418 9.213 9.298 2.895 -0.4734 2.5579 1.8818 26105TIP3 OH243419 12.192 3.446 0.778 0.1165 0.5295 -0.4819 26105TIP3 H143420 12.219 3.354 0.776 -0.6903 0.2970 -1.4914 26105TIP3 H243421 12.103 3.446 0.742 -0.2500 1.5989 0.3676 26106TIP3 OH243422 12.164 8.824 1.574 -0.6072 0.1585 0.1307 26106TIP3 H143423 12.077 8.862 1.576 -0.1315 1.4028 -1.2722 26106TIP3 H243424 12.223 8.898 1.586 0.2933 -0.4775 -0.2473 26107TIP3 OH243425 7.254 9.529 11.553 0.3142 0.0514 0.2448 26107TIP3 H143426 7.347 9.539 11.574 1.4603 -2.1161 -3.0796 26107TIP3 H243427 7.227 9.615 11.523 1.2656 0.6692 1.0795 26108TIP3 OH243428 7.064 8.359 11.759 -0.5731 0.3625 -0.1688 26108TIP3 H143429 7.038 8.450 11.745 -2.7995 -0.3751 -1.2505 26108TIP3 H243430 7.043 8.315 11.677 -0.6682 -1.3680 0.7302 26109TIP3 OH243431 0.767 2.856 10.400 0.4392 0.0683 0.4106 26109TIP3 H143432 0.810 2.870 10.316 1.0968 -0.4967 0.6411 26109TIP3 H243433 0.819 2.906 10.463 0.7767 -0.6263 0.6948 26110TIP3 OH243434 0.840 11.056 2.862 0.4448 0.6618 -0.4953 26110TIP3 H143435 0.901 10.982 2.862 -0.1880 0.1068 1.1338 26110TIP3 H243436 0.889 11.128 2.822 2.0416 0.1181 0.4199 26111TIP3 OH243437 7.074 2.744 1.972 0.0541 -0.7725 0.0522 26111TIP3 H143438 7.009 2.755 1.903 0.6919 1.7009 -0.2544 26111TIP3 H243439 7.113 2.658 1.955 -0.1919 -0.4751 -2.3562 26112TIP3 OH243440 10.992 9.519 12.890 -0.3397 0.5418 0.1915 26112TIP3 H143441 11.046 9.441 12.901 1.1195 1.3254 -0.9941 26112TIP3 H243442 11.041 9.589 12.932 -1.1653 1.0074 0.4056 26113TIP3 OH243443 0.311 11.821 10.274 -0.4035 -0.3663 -0.2948 26113TIP3 H143444 0.323 11.834 10.369 -1.0841 0.7814 -0.3372 26113TIP3 H243445 0.376 11.879 10.234 -1.3132 0.5333 -0.5120 26114TIP3 OH243446 10.634 9.250 9.832 -0.4200 0.3318 -0.0714 26114TIP3 H143447 10.554 9.250 9.883 0.6085 0.2615 1.6004 26114TIP3 H243448 10.612 9.298 9.752 -2.7141 -1.5120 -0.6686 26115TIP3 OH243449 10.222 0.107 0.952 -0.1670 0.2499 0.1216 26115TIP3 H143450 10.217 0.174 1.020 -0.4609 0.8924 -0.5151 26115TIP3 H243451 10.131 0.080 0.938 -0.1389 0.3363 -0.2296 26116TIP3 OH243452 4.286 1.309 11.662 -0.8832 -0.2378 0.8205 26116TIP3 H143453 4.249 1.223 11.686 0.1667 -0.4890 1.6228 26116TIP3 H243454 4.346 1.330 11.733 -1.4645 1.4061 0.8690 26117TIP3 OH243455 6.354 4.362 4.367 -0.1334 0.2075 0.1262 26117TIP3 H143456 6.279 4.303 4.369 -0.0913 0.1569 0.2181 26117TIP3 H243457 6.327 4.433 4.308 -0.2993 0.2513 0.2529 26118TIP3 OH243458 7.243 1.666 13.713 -0.2786 0.1475 -0.3007 26118TIP3 H143459 7.283 1.750 13.691 2.1493 -0.2012 2.1469 26118TIP3 H243460 7.315 1.603 13.705 -1.8367 -1.5929 -1.2723 26119TIP3 OH243461 3.115 0.202 13.656 -0.4637 -0.3288 0.5766 26119TIP3 H143462 3.098 0.133 13.592 -0.3675 -0.3695 0.5945 26119TIP3 H243463 3.185 0.167 13.711 1.7218 0.9531 -1.2176 26120TIP3 OH243464 6.602 3.180 2.875 0.1683 -0.3817 0.2029 26120TIP3 H143465 6.675 3.233 2.907 -0.1852 0.2854 -0.0845 26120TIP3 H243466 6.634 3.143 2.792 -0.6019 1.8010 -1.1681 26121TIP3 OH243467 1.855 0.361 1.571 0.3045 0.0106 -0.3972 26121TIP3 H143468 1.822 0.291 1.628 -1.1578 -0.1061 -1.3422 26121TIP3 H243469 1.950 0.358 1.583 0.1225 -0.6795 1.2437 26122TIP3 OH243470 2.995 11.654 12.154 0.6305 -0.1082 0.2491 26122TIP3 H143471 3.066 11.710 12.123 0.9472 -0.6281 0.0240 26122TIP3 H243472 2.996 11.578 12.094 -1.8198 1.0778 -1.4548 26123TIP3 OH243473 2.091 7.963 3.581 -0.2970 0.0916 -0.1849 26123TIP3 H143474 2.176 7.921 3.594 -0.1619 0.0271 -1.2082 26123TIP3 H243475 2.063 7.934 3.494 -0.5471 1.5135 -0.5999 26124TIP3 OH243476 7.875 10.689 12.241 0.3074 0.1321 0.3549 26124TIP3 H143477 7.911 10.601 12.249 -0.9428 -0.4212 0.0577 26124TIP3 H243478 7.813 10.683 12.168 1.4338 1.6780 -0.8012 26125TIP3 OH243479 5.409 3.698 0.880 0.6643 -0.5632 -0.5394 26125TIP3 H143480 5.323 3.729 0.908 1.1612 1.5681 -1.2247 26125TIP3 H243481 5.409 3.605 0.902 -1.9408 -0.7050 -0.8408 26126TIP3 OH243482 11.521 1.812 6.151 -0.4923 -0.7896 -0.6096 26126TIP3 H143483 11.491 1.902 6.140 1.5842 -0.2195 -2.2635 26126TIP3 H243484 11.543 1.805 6.244 -0.5856 0.4185 -0.4829 26127TIP3 OH243485 11.403 5.014 1.728 -0.1538 -0.2616 -0.2732 26127TIP3 H143486 11.456 5.045 1.654 2.2919 0.0374 1.4998 26127TIP3 H243487 11.384 5.093 1.779 -1.4822 -0.5265 -0.3103 26128TIP3 OH243488 9.962 1.471 9.013 -0.2429 0.5954 0.0562 26128TIP3 H143489 9.972 1.437 9.102 0.6423 1.0044 0.1257 26128TIP3 H243490 9.924 1.399 8.963 1.3837 -0.4313 0.2501 26129TIP3 OH243491 1.292 5.320 0.130 -0.2995 0.5022 -0.7179 26129TIP3 H143492 1.335 5.404 0.113 0.8830 -0.1975 -1.2612 26129TIP3 H243493 1.336 5.258 0.072 0.2408 -0.8949 1.1027 26130TIP3 OH243494 9.836 4.132 1.793 -0.0014 -0.0470 -0.1554 26130TIP3 H143495 9.890 4.105 1.867 1.6512 0.2823 -1.1844 26130TIP3 H243496 9.898 4.148 1.722 -1.4699 0.2648 -1.4414 26131TIP3 OH243497 9.022 7.939 11.777 -0.6777 0.4181 -0.2394 26131TIP3 H143498 9.067 7.855 11.772 -0.3909 0.6157 -1.2510 26131TIP3 H243499 8.943 7.922 11.828 -0.9437 -0.6160 -0.9614 26132TIP3 OH243500 1.607 12.085 12.936 0.6286 0.4055 -0.3807 26132TIP3 H143501 1.531 12.131 12.902 1.1735 0.9150 -0.9546 26132TIP3 H243502 1.679 12.148 12.926 1.1348 -0.0831 0.0920 26133TIP3 OH243503 8.911 8.658 3.999 1.0419 0.1951 0.3863 26133TIP3 H143504 8.958 8.598 3.941 0.9671 0.6849 -0.1943 26133TIP3 H243505 8.970 8.672 4.073 0.1822 -2.3117 1.6435 26134TIP3 OH243506 8.186 4.578 1.593 -0.2278 -0.1865 0.2379 26134TIP3 H143507 8.117 4.595 1.529 1.8756 -0.2379 -2.2456 26134TIP3 H243508 8.190 4.658 1.645 -1.2571 0.3473 -0.4614 26135TIP3 OH243509 8.900 2.287 3.065 0.0827 -0.4949 0.1590 26135TIP3 H143510 8.978 2.341 3.077 -0.2253 -0.0081 -0.0016 26135TIP3 H243511 8.833 2.348 3.032 -0.7086 -0.6398 1.4211 26136TIP3 OH243512 9.077 12.063 1.576 0.1597 0.0973 -0.1579 26136TIP3 H143513 9.092 12.054 1.482 -0.1058 0.9623 -0.3003 26136TIP3 H243514 9.163 12.048 1.615 0.2894 -0.2017 -0.5460 26137TIP3 OH243515 0.426 3.065 12.183 -0.1641 0.1916 0.0523 26137TIP3 H143516 0.412 3.080 12.276 -1.0331 0.2915 -0.0910 26137TIP3 H243517 0.342 3.034 12.150 -0.1445 1.0612 -0.8787 26138TIP3 OH243518 8.542 9.448 4.814 0.0688 0.3074 -0.3353 26138TIP3 H143519 8.635 9.433 4.798 1.0316 3.0024 2.0124 26138TIP3 H243520 8.537 9.538 4.845 -3.0186 -0.4227 1.7444 26139TIP3 OH243521 11.884 7.174 4.705 -0.0598 0.2919 1.2668 26139TIP3 H143522 11.916 7.201 4.791 -1.2635 1.0544 1.5094 26139TIP3 H243523 11.844 7.254 4.669 -0.7841 -0.3616 0.5904 26140TIP3 OH243524 4.578 8.746 9.383 -0.1937 0.0702 0.6526 26140TIP3 H143525 4.625 8.663 9.391 -0.0099 0.2095 1.0242 26140TIP3 H243526 4.514 8.745 9.454 -2.9642 -1.5140 -1.6548 26141TIP3 OH243527 7.121 3.777 0.641 -0.3284 0.0615 0.3304 26141TIP3 H143528 7.053 3.737 0.588 -1.0547 0.2596 1.0969 26141TIP3 H243529 7.076 3.807 0.720 0.8683 -0.9452 1.4260 26142TIP3 OH243530 9.727 6.115 11.433 0.0857 0.6513 0.2525 26142TIP3 H143531 9.690 6.132 11.346 -1.5726 0.2499 0.8450 26142TIP3 H243532 9.775 6.033 11.424 0.0103 0.6670 -0.3145 26143TIP3 OH243533 5.952 9.549 12.962 0.5500 -0.6717 0.2468 26143TIP3 H143534 5.930 9.567 12.871 -0.5261 -1.1582 0.3935 26143TIP3 H243535 6.044 9.522 12.960 0.9981 0.8089 -0.4774 26144TIP3 OH243536 5.615 4.924 3.127 -0.3257 0.3252 0.0923 26144TIP3 H143537 5.540 4.868 3.146 -0.6046 0.7909 0.3619 26144TIP3 H243538 5.656 4.884 3.050 1.4638 -2.2548 2.1970 26145TIP3 OH243539 1.574 0.510 10.956 -0.1444 0.3510 -0.1633 26145TIP3 H143540 1.527 0.523 10.874 1.4126 -0.5216 -1.2370 26145TIP3 H243541 1.505 0.492 11.021 -1.2951 -1.1578 -1.7148 26146TIP3 OH243542 6.381 9.357 2.860 -0.1850 -0.6692 0.6060 26146TIP3 H143543 6.364 9.448 2.883 2.1158 0.1954 -0.7592 26146TIP3 H243544 6.345 9.348 2.772 -1.0315 -1.3251 1.0042 26147TIP3 OH243545 9.673 9.101 8.768 0.4711 0.7060 0.1664 26147TIP3 H143546 9.724 9.023 8.745 1.5105 1.6250 -0.7281 26147TIP3 H243547 9.582 9.077 8.749 1.0136 0.5838 -2.7033 26148TIP3 OH243548 8.611 4.316 2.499 -0.2008 -0.3086 0.2968 26148TIP3 H143549 8.520 4.337 2.479 -0.1750 0.3333 0.8038 26148TIP3 H243550 8.643 4.270 2.422 -1.0454 -0.8254 0.2486 26149TIP3 OH243551 11.929 12.094 12.175 -0.1834 0.3972 1.0889 26149TIP3 H143552 11.912 12.019 12.118 -2.1652 -0.0685 2.1879 26149TIP3 H243553 11.970 12.159 12.117 -2.4109 0.0961 -1.0146 26150TIP3 OH243554 7.605 5.065 11.690 -0.1968 -0.1448 -0.4370 26150TIP3 H143555 7.552 5.095 11.764 -0.0061 -1.2729 0.1645 26150TIP3 H243556 7.560 4.986 11.659 0.0585 -0.0172 -1.1530 26151TIP3 OH243557 10.137 1.697 13.285 0.0480 -0.9610 -0.3069 26151TIP3 H143558 10.212 1.701 13.226 0.3170 -0.8544 0.0345 26151TIP3 H243559 10.064 1.668 13.231 0.0308 0.2301 -0.9422 26152TIP3 OH243560 5.411 2.857 10.620 0.2933 -0.8922 -0.3409 26152TIP3 H143561 5.404 2.945 10.585 -0.3264 -0.2620 1.2618 26152TIP3 H243562 5.355 2.804 10.563 -0.6509 0.0748 -0.3471 26153TIP3 OH243563 11.521 7.460 0.742 -0.6331 -0.3554 0.0651 26153TIP3 H143564 11.612 7.432 0.732 0.3409 3.0241 -2.5807 26153TIP3 H243565 11.526 7.531 0.807 -1.0777 0.7506 -1.0736 26154TIP3 OH243566 10.670 7.710 8.580 0.2819 -0.4051 0.0381 26154TIP3 H143567 10.650 7.801 8.556 0.9686 -0.5072 -0.9911 26154TIP3 H243568 10.625 7.657 8.514 -0.3105 -0.8306 0.7767 26155TIP3 OH243569 7.851 11.778 2.950 0.6760 0.1551 0.1600 26155TIP3 H143570 7.875 11.840 2.881 1.1223 1.8661 1.7733 26155TIP3 H243571 7.794 11.828 3.008 -1.2703 -1.8152 0.0846 26156TIP3 OH243572 9.661 2.938 1.536 0.7755 -0.0530 -0.2782 26156TIP3 H143573 9.737 2.902 1.489 0.8380 0.0807 -0.2799 26156TIP3 H243574 9.688 3.026 1.561 1.5755 -0.8572 1.9125 26157TIP3 OH243575 7.061 4.382 0.664 0.1054 -0.6465 0.4146 26157TIP3 H143576 7.039 4.384 0.571 -0.0028 0.6336 0.4487 26157TIP3 H243577 7.112 4.462 0.677 -0.3237 -0.5489 1.5542 26158TIP3 OH243578 0.690 9.670 11.212 -0.2422 0.0649 0.3150 26158TIP3 H143579 0.707 9.728 11.286 -1.1329 0.7644 -0.0177 26158TIP3 H243580 0.721 9.584 11.242 1.2379 0.7203 0.7528 26159TIP3 OH243581 9.725 11.528 11.042 -0.5095 0.0950 -0.3876 26159TIP3 H143582 9.678 11.447 11.058 1.1595 -0.8773 -0.1582 26159TIP3 H243583 9.685 11.563 10.962 -0.7536 -1.3715 -0.9510 26160TIP3 OH243584 0.508 9.732 4.023 -0.3157 0.0515 0.4804 26160TIP3 H143585 0.554 9.797 3.971 0.3285 -0.4975 0.3514 26160TIP3 H243586 0.422 9.771 4.041 -0.0336 0.8134 0.1810 26161TIP3 OH243587 4.781 3.590 13.882 0.2839 -0.2206 -0.2950 26161TIP3 H143588 4.808 3.568 13.793 -0.4858 -0.4200 -0.4955 26161TIP3 H243589 4.689 3.562 13.886 -0.3040 1.6104 -0.0783 26162TIP3 OH243590 10.348 9.791 3.115 -0.2611 0.0290 -0.7118 26162TIP3 H143591 10.274 9.731 3.116 -0.2177 -0.1356 2.0754 26162TIP3 H243592 10.425 9.734 3.110 -0.2762 -0.0212 -0.4177 26163TIP3 OH243593 4.820 1.129 9.442 0.2149 -0.5209 -0.2852 26163TIP3 H143594 4.858 1.044 9.465 -1.0381 -1.4886 -1.5607 26163TIP3 H243595 4.878 1.162 9.373 0.0126 -0.9480 -0.6700 26164TIP3 OH243596 3.632 3.898 12.729 -0.5787 -0.1002 -0.1659 26164TIP3 H143597 3.549 3.888 12.776 -0.5190 -0.0812 -0.0565 26164TIP3 H243598 3.699 3.883 12.795 -0.4045 3.5794 0.7231 26165TIP3 OH243599 0.824 3.059 11.607 0.1625 0.4214 0.2739 26165TIP3 H143600 0.744 3.008 11.621 0.4280 0.0293 0.3711 26165TIP3 H243601 0.885 2.998 11.566 0.7443 0.4325 1.0944 26166TIP3 OH243602 8.113 9.776 1.499 0.4309 0.9880 -0.0350 26166TIP3 H143603 8.179 9.818 1.443 0.9494 -0.4956 -0.5833 26166TIP3 H243604 8.032 9.824 1.481 0.6786 0.8316 -1.7321 26167TIP3 OH243605 11.006 3.667 9.680 0.2970 -0.4599 -0.0237 26167TIP3 H143606 11.092 3.642 9.713 -1.0227 0.3187 4.8186 26167TIP3 H243607 10.946 3.604 9.720 -1.7367 1.5020 0.2359 26168TIP3 OH243608 11.188 4.314 12.777 0.0305 -0.3558 -0.6065 26168TIP3 H143609 11.237 4.303 12.859 -1.6135 -0.3318 0.4364 26168TIP3 H243610 11.108 4.262 12.790 -0.3925 -0.1337 -2.1010 26169TIP3 OH243611 2.195 5.475 13.630 -0.1335 0.3555 -0.3838 26169TIP3 H143612 2.250 5.424 13.571 -0.4833 0.2642 -0.6339 26169TIP3 H243613 2.234 5.463 13.716 -0.9713 -1.4449 -0.1958 26170TIP3 OH243614 4.855 3.212 12.866 0.5174 0.4862 -0.0798 26170TIP3 H143615 4.816 3.198 12.952 0.6543 -0.3699 -0.1511 26170TIP3 H243616 4.785 3.251 12.814 0.1571 0.1723 0.1624 26171TIP3 OH243617 11.891 9.856 12.696 0.3656 -0.2415 0.2476 26171TIP3 H143618 11.970 9.806 12.716 2.3091 2.4601 -0.0465 26171TIP3 H243619 11.859 9.818 12.614 0.7098 -2.0623 0.9056 26172TIP3 OH243620 9.738 6.946 10.943 0.3117 0.0622 0.0636 26172TIP3 H143621 9.697 6.975 11.025 0.1277 0.6107 -0.2142 26172TIP3 H243622 9.761 7.028 10.898 1.2222 -0.2422 -0.0335 26173TIP3 OH243623 0.965 10.471 2.898 0.1564 -0.6974 0.1774 26173TIP3 H143624 0.981 10.438 2.986 -1.1314 -0.9727 0.3281 26173TIP3 H243625 1.033 10.536 2.883 -0.1437 0.0075 1.7199 26174TIP3 OH243626 5.861 7.294 0.737 0.2692 0.1686 0.2062 26174TIP3 H143627 5.940 7.348 0.750 1.0653 -1.1591 1.1462 26174TIP3 H243628 5.792 7.342 0.784 1.0054 0.3068 1.1924 26175TIP3 OH243629 0.093 11.494 4.845 0.3942 -0.0206 -0.2607 26175TIP3 H143630 0.057 11.480 4.933 -1.0037 2.3614 -0.3511 26175TIP3 H243631 0.037 11.442 4.788 1.3684 -1.6621 0.2164 26176TIP3 OH243632 3.967 7.050 10.807 -0.1628 0.4754 -0.4602 26176TIP3 H143633 4.009 7.118 10.753 0.7953 0.2695 0.0068 26176TIP3 H243634 3.943 7.095 10.888 -1.1932 0.6764 -0.8615 26177TIP3 OH243635 2.039 3.725 11.797 -0.1585 -0.4374 1.1025 26177TIP3 H143636 1.964 3.699 11.743 -0.0171 0.7240 0.3203 26177TIP3 H243637 2.001 3.779 11.866 -0.1112 -0.3326 1.0465 26178TIP3 OH243638 0.682 5.835 11.676 0.3792 0.6154 0.0200 26178TIP3 H143639 0.594 5.848 11.639 0.3276 0.0844 -0.0533 26178TIP3 H243640 0.736 5.813 11.600 0.0479 -1.5829 0.3776 26179TIP3 OH243641 1.043 9.923 2.410 -0.0785 -0.1959 -0.4281 26179TIP3 H143642 1.022 9.982 2.483 -1.1451 -0.3744 -0.5670 26179TIP3 H243643 1.138 9.929 2.400 0.2142 -0.7714 1.5006 26180TIP3 OH243644 10.213 5.785 11.888 -0.2361 -0.1499 0.7200 26180TIP3 H143645 10.294 5.807 11.843 0.7916 -2.1828 1.4514 26180TIP3 H243646 10.160 5.865 11.882 1.1317 0.7090 -1.1924 26181TIP3 OH243647 0.253 3.762 13.622 0.2071 0.0593 0.1412 26181TIP3 H143648 0.221 3.673 13.633 -0.1607 0.1160 -0.4266 26181TIP3 H243649 0.183 3.808 13.575 1.3523 -0.0015 -1.7655 26182TIP3 OH243650 2.777 3.287 0.106 -0.4664 -0.1021 -0.0210 26182TIP3 H143651 2.741 3.338 0.032 -1.0759 -1.0699 -0.4197 26182TIP3 H243652 2.754 3.197 0.085 0.5746 -0.5385 0.6894 26183TIP3 OH243653 0.643 4.919 3.431 -0.3739 0.1837 0.1596 26183TIP3 H143654 0.649 4.915 3.336 0.8810 -0.0788 0.2266 26183TIP3 H243655 0.605 5.004 3.449 -0.8328 0.1450 -0.5846 26184TIP3 OH243656 9.375 0.062 2.972 -0.9010 -0.7851 0.3162 26184TIP3 H143657 9.416 12.247 2.931 -0.7248 -0.1486 -0.7029 26184TIP3 H243658 9.365 0.036 3.064 2.1694 -0.8260 0.7559 26185TIP3 OH243659 7.209 10.927 12.022 0.1083 -0.4628 0.1825 26185TIP3 H143660 7.260 10.984 11.965 2.4034 -1.8745 0.7158 26185TIP3 H243661 7.206 10.843 11.976 1.7190 -1.5385 1.9017 26186TIP3 OH243662 11.931 7.476 11.496 0.0245 0.2184 0.2014 26186TIP3 H143663 11.919 7.481 11.591 -0.3964 0.2469 0.1453 26186TIP3 H243664 11.857 7.425 11.465 -0.9670 1.9338 -0.3517 26187TIP3 OH243665 8.917 11.794 13.009 -0.1741 0.1104 0.2414 26187TIP3 H143666 8.876 11.720 12.963 1.1020 -0.7419 0.4163 26187TIP3 H243667 9.011 11.777 13.001 0.0995 0.7362 1.8989 26188TIP3 OH243668 8.381 3.238 12.382 0.0010 0.2039 -0.7698 26188TIP3 H143669 8.464 3.193 12.395 0.4444 0.9980 -0.7832 26188TIP3 H243670 8.405 3.330 12.372 -1.0072 0.6786 0.7866 26189TIP3 OH243671 6.507 2.200 12.108 -0.5103 0.1696 -0.4161 26189TIP3 H143672 6.444 2.255 12.062 0.9040 1.8984 -0.4187 26189TIP3 H243673 6.542 2.141 12.041 0.2130 1.4402 -1.2110 26190TIP3 OH243674 6.340 1.210 1.590 0.2938 -0.1897 0.3538 26190TIP3 H143675 6.282 1.287 1.594 -0.9824 -1.1446 0.7461 26190TIP3 H243676 6.417 1.242 1.543 -0.8815 0.9213 -0.9198 26191TIP3 OH243677 2.574 8.951 9.062 0.4472 0.6766 -0.0300 26191TIP3 H143678 2.618 8.929 8.980 1.4926 0.3432 0.6023 26191TIP3 H243679 2.642 8.942 9.129 0.2128 3.0339 0.6426 26192TIP3 OH243680 1.265 8.466 13.907 -0.0330 0.5257 0.4395 26192TIP3 H143681 1.251 8.561 13.915 0.1975 0.4957 1.3231 26192TIP3 H243682 1.361 8.456 13.908 -0.0636 0.2531 0.7687 26193TIP3 OH243683 9.884 12.043 3.359 -0.4582 0.1301 -0.5868 26193TIP3 H143684 9.793 12.066 3.379 -0.1041 0.8221 0.2984 26193TIP3 H243685 9.893 12.059 3.265 -1.8052 -1.9201 -1.1364 26194TIP3 OH243686 4.087 8.033 9.439 0.2450 -0.1797 -0.6784 26194TIP3 H143687 4.178 8.005 9.431 0.0784 -0.6694 -0.9032 26194TIP3 H243688 4.041 7.956 9.472 0.4678 0.9728 2.8087 26195TIP3 OH243689 1.310 8.846 10.135 -0.2726 -0.1591 -0.4785 26195TIP3 H143690 1.398 8.882 10.144 -0.6428 0.3446 1.6112 26195TIP3 H243691 1.319 8.777 10.069 1.4509 0.5442 -1.0426 26196TIP3 OH243692 6.559 2.396 5.706 -0.4986 0.4062 0.4626 26196TIP3 H143693 6.641 2.423 5.665 -1.4249 -0.5786 -2.2109 26196TIP3 H243694 6.576 2.307 5.738 -0.2400 0.5802 0.8137 26197TIP3 OH243695 8.507 8.257 10.162 -0.5114 0.4958 -0.0117 26197TIP3 H143696 8.515 8.310 10.083 1.8480 1.3392 0.7211 26197TIP3 H243697 8.498 8.167 10.129 -0.1748 0.8977 -1.2444 26198TIP3 OH243698 10.009 6.284 12.374 -0.4309 0.2146 0.3131 26198TIP3 H143699 9.971 6.196 12.369 0.7602 -0.3883 1.4933 26198TIP3 H243700 9.938 6.339 12.406 -1.0721 -0.3767 -0.0651 26199TIP3 OH243701 2.362 3.828 12.010 0.1670 -0.0018 -0.7109 26199TIP3 H143702 2.301 3.800 12.078 3.1571 -0.5582 2.0111 26199TIP3 H243703 2.373 3.922 12.024 0.1574 0.0481 -1.0205 26200TIP3 OH243704 1.366 9.365 13.062 0.4172 -0.1761 0.7483 26200TIP3 H143705 1.300 9.368 13.131 -0.5947 -2.4134 -0.0371 26200TIP3 H243706 1.400 9.275 13.065 2.7337 0.6257 0.4576 26201TIP3 OH243707 1.825 10.920 1.687 0.3075 -0.0343 -0.3393 26201TIP3 H143708 1.799 10.987 1.623 -0.2842 -0.5582 -0.6564 26201TIP3 H243709 1.828 10.839 1.637 2.2591 -0.0697 -0.2392 26202TIP3 OH243710 8.743 2.840 2.332 0.3255 -0.2272 -0.2070 26202TIP3 H143711 8.833 2.827 2.301 0.8676 0.8174 0.8455 26202TIP3 H243712 8.722 2.931 2.308 0.2632 0.1561 1.2274 26203TIP3 OH243713 3.398 4.846 2.397 -0.0270 -0.5613 0.0075 26203TIP3 H143714 3.488 4.815 2.411 0.6063 0.9315 -0.5321 26203TIP3 H243715 3.353 4.773 2.355 0.7309 -1.5890 0.9397 26204TIP3 OH243716 5.676 1.758 11.569 0.4694 0.0408 0.3516 26204TIP3 H143717 5.593 1.720 11.600 1.5540 -1.3567 1.6740 26204TIP3 H243718 5.661 1.853 11.573 -1.2517 -0.1843 0.0125 26205TIP3 OH243719 3.050 1.920 12.121 0.3582 -0.2409 -0.2800 26205TIP3 H143720 3.013 2.008 12.131 -1.9939 -0.8359 -2.6160 26205TIP3 H243721 3.021 1.872 12.199 -1.6531 0.0681 -0.7863 26206TIP3 OH243722 0.111 8.833 1.823 -0.5624 -0.0518 0.2156 26206TIP3 H143723 0.054 8.848 1.748 -0.6551 -0.9131 0.1117 26206TIP3 H243724 0.058 8.858 1.899 0.2232 2.9429 -0.0604 26207TIP3 OH243725 6.628 9.253 10.251 0.1631 -1.0119 -0.0348 26207TIP3 H143726 6.655 9.343 10.268 3.3477 -1.9780 0.7939 26207TIP3 H243727 6.540 9.247 10.288 -0.4002 1.8677 -0.6724 26208TIP3 OH243728 10.231 7.891 4.581 -0.3562 0.2004 0.1289 26208TIP3 H143729 10.304 7.908 4.640 -0.3982 3.3536 -0.5099 26208TIP3 H243730 10.164 7.954 4.609 -1.6965 -0.5979 -1.1531 26209TIP3 OH243731 8.655 9.336 13.259 -0.0289 -0.2364 0.3267 26209TIP3 H143732 8.577 9.389 13.274 -1.4331 -2.0881 -0.2020 26209TIP3 H243733 8.625 9.260 13.210 2.3339 -0.4129 -1.0362 26210TIP3 OH243734 6.229 9.440 0.714 0.3482 -0.4148 -0.5907 26210TIP3 H143735 6.310 9.491 0.720 -0.7568 1.5763 -1.5222 26210TIP3 H243736 6.234 9.397 0.629 0.3469 -0.1418 -0.7298 26211TIP3 OH243737 3.499 1.086 2.874 0.0564 -0.1274 -0.2932 26211TIP3 H143738 3.428 1.147 2.851 -0.0406 -0.1378 -0.0299 26211TIP3 H243739 3.484 1.010 2.818 1.1300 0.7301 -1.8181 26212TIP3 OH243740 5.630 0.372 13.834 0.1486 0.7247 -0.1627 26212TIP3 H143741 5.667 0.316 13.902 -0.1526 -1.7529 -1.9111 26212TIP3 H243742 5.677 0.455 13.843 0.2693 0.4391 2.8565 26213TIP3 OH243743 3.307 12.147 14.127 0.1040 0.1817 -0.3498 26213TIP3 H143744 3.345 12.116 14.208 -0.0674 -0.4669 -0.5139 26213TIP3 H243745 3.381 12.160 14.068 0.1334 -0.5206 -0.4794 26214TIP3 OH243746 7.229 0.198 4.483 -0.9343 0.1845 -0.4070 26214TIP3 H143747 7.153 0.253 4.465 0.5286 2.6245 0.5124 26214TIP3 H243748 7.288 0.253 4.534 2.3308 -0.8950 -2.6881 26215TIP3 OH243749 1.483 8.410 11.313 -0.3022 -0.5483 -0.0762 26215TIP3 H143750 1.559 8.415 11.255 0.6855 -0.3621 1.1972 26215TIP3 H243751 1.413 8.454 11.264 0.0697 -1.7229 -1.7386 26216TIP3 OH243752 7.937 0.181 11.224 0.4016 -0.2939 -0.3553 26216TIP3 H143753 7.860 0.220 11.265 0.3744 -0.8355 0.1221 26216TIP3 H243754 7.908 0.095 11.195 0.8644 -0.5586 -0.0482 26217TIP3 OH243755 9.172 4.942 11.464 0.0253 -0.7916 -0.4250 26217TIP3 H143756 9.130 5.027 11.449 0.3100 -0.5424 0.1870 26217TIP3 H243757 9.264 4.963 11.481 0.3859 -1.3302 -1.6387 26218TIP3 OH243758 2.109 1.420 2.906 -0.0782 -0.5034 -0.4670 26218TIP3 H143759 2.084 1.379 2.823 -1.7384 0.5746 -0.5410 26218TIP3 H243760 2.147 1.504 2.880 -1.7024 0.3698 -0.1314 26219TIP3 OH243761 5.357 9.298 12.518 0.4952 -0.1634 0.0082 26219TIP3 H143762 5.425 9.281 12.453 -0.0210 -0.8776 -0.3613 26219TIP3 H243763 5.287 9.236 12.496 -1.3815 2.2451 -1.2378 26220TIP3 OH243764 9.110 0.162 1.013 -0.1059 0.1273 0.4983 26220TIP3 H143765 9.172 0.192 0.947 0.9498 1.6483 2.0656 26220TIP3 H243766 9.161 0.102 1.068 -0.7162 -0.4619 0.4306 26221TIP3 OH243767 11.911 8.395 3.524 -0.3496 -0.0397 -0.3067 26221TIP3 H143768 11.995 8.349 3.529 -0.5870 -0.4112 0.2240 26221TIP3 H243769 11.871 8.382 3.609 -0.3634 1.2585 -0.0897 26222TIP3 OH243770 7.910 1.668 1.081 -0.0368 0.4031 0.0277 26222TIP3 H143771 7.815 1.668 1.071 0.1382 0.3319 -2.0152 26222TIP3 H243772 7.938 1.580 1.056 0.5922 0.5154 0.3027 26223TIP3 OH243773 0.433 8.392 14.188 -0.0661 0.2599 -0.1194 26223TIP3 H143774 0.439 8.310 0.004 0.0269 1.1402 1.4230 26223TIP3 H243775 0.341 8.417 14.193 -0.0505 0.3643 -0.3653 26224TIP3 OH243776 4.269 4.390 12.088 0.0574 -0.6389 -0.0285 26224TIP3 H143777 4.192 4.432 12.051 -0.3582 -0.5918 0.8644 26224TIP3 H243778 4.242 4.299 12.104 -0.8332 0.0345 2.9878 26225TIP3 OH243779 7.111 8.426 10.497 0.1147 -0.1990 -0.0138 26225TIP3 H143780 7.121 8.355 10.434 -1.5674 -1.7992 1.4255 26225TIP3 H243781 7.152 8.393 10.577 2.3265 1.8345 -0.1767 26226TIP3 OH243782 1.311 7.000 9.381 -0.1246 -0.4083 0.1526 26226TIP3 H143783 1.374 7.034 9.444 1.1466 1.3144 -1.9268 26226TIP3 H243784 1.276 7.077 9.336 -1.2880 -1.5350 -0.9958 26227TIP3 OH243785 0.666 4.812 0.620 -0.4026 -0.1208 0.2006 26227TIP3 H143786 0.637 4.759 0.546 1.6164 1.5735 -1.9578 26227TIP3 H243787 0.760 4.825 0.605 -0.2902 1.7990 2.0666 26228TIP3 OH243788 8.888 9.195 2.657 0.2159 -0.4131 0.0914 26228TIP3 H143789 8.897 9.174 2.564 1.1245 0.2095 0.0315 26228TIP3 H243790 8.793 9.197 2.672 0.0530 -2.6947 -0.3045 26229TIP3 OH243791 8.908 9.965 11.340 -0.5740 0.3705 -0.1138 26229TIP3 H143792 8.991 10.002 11.370 -1.1680 1.4411 0.2556 26229TIP3 H243793 8.924 9.941 11.248 -0.1564 1.5248 -0.3568 26230TIP3 OH243794 6.504 0.247 5.515 -0.1184 0.1225 0.2751 26230TIP3 H143795 6.536 0.325 5.561 -1.2007 -0.1626 1.5679 26230TIP3 H243796 6.576 0.184 5.521 1.2251 1.3401 -1.7714 26231TIP3 OH243797 9.472 8.063 0.850 0.3971 0.0652 0.1567 26231TIP3 H143798 9.511 8.047 0.936 0.2428 -1.7930 -0.0944 26231TIP3 H243799 9.380 8.037 0.860 0.5506 -0.8812 -0.7516 26232TIP3 OH243800 3.656 1.288 13.285 -0.2126 0.1656 -0.6445 26232TIP3 H143801 3.645 1.256 13.374 -1.0149 -0.8078 -1.0654 26232TIP3 H243802 3.594 1.360 13.278 1.5188 1.8162 0.2739 26233TIP3 OH243803 8.879 10.367 8.726 -0.5422 0.5078 -0.3931 26233TIP3 H143804 8.794 10.328 8.707 -1.7636 0.4699 4.1119 26233TIP3 H243805 8.860 10.459 8.742 0.0675 0.3525 1.4044 26234TIP3 OH243806 2.495 6.304 12.121 -0.1767 0.2900 0.6469 26234TIP3 H143807 2.549 6.230 12.091 -3.2284 -1.3236 -1.4762 26234TIP3 H243808 2.530 6.379 12.073 -0.4953 -0.9489 -1.7165 26235TIP3 OH243809 5.936 6.227 14.226 -0.2823 -0.3497 -0.0744 26235TIP3 H143810 5.890 6.155 14.183 -0.4595 -1.5557 1.9658 26235TIP3 H243811 5.960 6.287 14.155 -1.1363 -1.8474 -1.7070 26236TIP3 OH243812 6.848 7.428 0.769 0.0928 0.0907 -0.5453 26236TIP3 H143813 6.913 7.357 0.774 -0.0775 -0.1024 -0.9963 26236TIP3 H243814 6.842 7.461 0.858 -1.1827 -1.6732 0.0719 26237TIP3 OH243815 0.162 6.541 2.923 0.1392 -0.1151 -0.3931 26237TIP3 H143816 0.193 6.583 2.842 -0.7554 0.9690 -0.2061 26237TIP3 H243817 0.129 6.456 2.894 0.6760 -0.1160 -1.0260 26238TIP3 OH243818 6.691 5.614 12.464 -0.0561 0.0018 -0.4299 26238TIP3 H143819 6.733 5.644 12.544 -0.7986 1.5119 -0.5686 26238TIP3 H243820 6.716 5.679 12.398 0.2605 -1.0269 -1.3538 26239TIP3 OH243821 5.754 10.895 14.174 -0.2908 0.4284 0.2536 26239TIP3 H143822 5.721 10.829 14.113 0.2853 0.2339 0.1479 26239TIP3 H243823 5.755 10.851 0.025 -0.2575 0.4152 0.2468 26240TIP3 OH243824 5.865 9.384 12.347 0.2953 0.4273 -0.8507 26240TIP3 H143825 5.946 9.365 12.299 1.2136 0.2214 0.6902 26240TIP3 H243826 5.893 9.390 12.439 -1.6132 -0.6957 -0.1430 26241TIP3 OH243827 2.527 12.037 10.457 -0.6775 -0.8620 0.0425 26241TIP3 H143828 2.444 11.994 10.480 -1.9427 2.9121 3.7269 26241TIP3 H243829 2.580 12.031 10.537 0.4809 1.2965 -0.4959 26242TIP3 OH243830 6.831 0.635 1.563 -0.6746 -0.0778 -0.6186 26242TIP3 H143831 6.751 0.632 1.511 -0.6442 0.5358 -0.7054 26242TIP3 H243832 6.901 0.645 1.498 -0.6238 0.5374 -0.4742 26243TIP3 OH243833 3.700 5.296 9.122 0.1147 0.2234 0.0078 26243TIP3 H143834 3.715 5.201 9.118 1.4656 0.4641 -2.5137 26243TIP3 H243835 3.637 5.313 9.053 1.0439 1.3337 -0.5874 26244TIP3 OH243836 12.131 9.044 4.314 1.3092 0.1866 0.3258 26244TIP3 H143837 12.185 9.057 4.235 -0.7498 1.3659 -0.9914 26244TIP3 H243838 12.129 9.130 4.355 0.8468 0.0312 0.6289 26245TIP3 OH243839 6.509 2.966 4.108 -0.4213 0.2493 0.1576 26245TIP3 H143840 6.431 2.987 4.056 -0.1493 0.6639 -0.0883 26245TIP3 H243841 6.477 2.908 4.176 -0.6823 -0.8421 -0.8549 26246TIP3 OH243842 2.996 9.186 4.149 -0.1086 -0.0401 -0.1319 26246TIP3 H143843 3.043 9.122 4.097 0.1816 0.3910 -0.4103 26246TIP3 H243844 3.004 9.268 4.100 -2.1400 -0.1644 -0.7801 26247TIP3 OH243845 8.566 7.229 13.130 0.1863 -0.1930 -0.0945 26247TIP3 H143846 8.473 7.212 13.149 -0.0116 0.4496 -0.4611 26247TIP3 H243847 8.565 7.271 13.044 0.5043 2.8814 1.2596 26248TIP3 OH243848 0.309 5.916 11.029 0.1919 -0.4826 0.2036 26248TIP3 H143849 0.242 5.966 10.982 1.3558 1.1907 0.2140 26248TIP3 H243850 0.367 5.883 10.961 -0.6708 -2.0612 0.1829 26249TIP3 OH243851 11.843 0.505 0.249 -0.2572 -0.8394 -1.1564 26249TIP3 H143852 11.889 0.452 0.184 1.2662 -1.8073 0.6183 26249TIP3 H243853 11.912 0.558 0.289 -1.4862 1.2212 -1.6515 26250TIP3 OH243854 5.253 10.165 0.377 0.7705 -0.1502 0.4725 26250TIP3 H143855 5.329 10.114 0.348 1.4550 2.0430 -1.9892 26250TIP3 H243856 5.182 10.138 0.319 0.4707 -0.0170 0.7704 26251TIP3 OH243857 0.710 2.569 4.772 -0.6127 -0.2224 0.8110 26251TIP3 H143858 0.727 2.519 4.692 0.3801 1.2307 0.0449 26251TIP3 H243859 0.637 2.525 4.814 -3.5332 0.8512 -2.6323 26252TIP3 OH243860 4.509 2.371 2.476 -0.3119 -0.1808 -0.2716 26252TIP3 H143861 4.586 2.361 2.420 0.2395 -0.3524 0.4955 26252TIP3 H243862 4.497 2.285 2.516 -1.6655 -0.5016 -1.3300 26253TIP3 OH243863 0.598 10.144 10.244 0.6530 0.2539 0.3624 26253TIP3 H143864 0.633 10.092 10.172 0.2396 0.3462 0.0978 26253TIP3 H243865 0.676 10.171 10.293 0.8775 -0.5208 0.4443 26254TIP3 OH243866 1.965 7.391 9.397 1.1988 -0.2359 0.1646 26254TIP3 H143867 1.982 7.305 9.436 0.6868 -0.1457 0.5980 26254TIP3 H243868 1.891 7.425 9.446 0.9749 0.1744 -0.4479 26255TIP3 OH243869 10.438 2.878 1.183 -0.5123 -0.1685 -0.4215 26255TIP3 H143870 10.393 2.817 1.241 -2.6948 0.9549 -0.7943 26255TIP3 H243871 10.399 2.963 1.203 -0.8391 0.3833 -2.9867 26256TIP3 OH243872 5.671 9.021 3.461 -0.2637 -0.2168 -0.2938 26256TIP3 H143873 5.586 8.988 3.490 -0.6483 -1.2733 -2.4043 26256TIP3 H243874 5.727 9.017 3.538 -2.5157 2.1177 1.6379 26257TIP3 OH243875 4.108 5.720 3.042 -0.3812 0.2711 0.1086 26257TIP3 H143876 4.184 5.755 3.089 -0.9173 -1.0745 2.0879 26257TIP3 H243877 4.137 5.715 2.951 1.7712 0.1790 0.7367 26258TIP3 OH243878 2.189 8.482 0.293 0.7506 0.2811 -0.0761 26258TIP3 H143879 2.132 8.417 0.252 0.4862 0.1668 0.4657 26258TIP3 H243880 2.272 8.436 0.306 0.5146 0.0026 0.4522 26259TIP3 OH243881 11.938 10.824 13.323 -0.2955 0.0798 -0.1163 26259TIP3 H143882 11.880 10.767 13.273 1.2421 -1.2439 -0.4683 26259TIP3 H243883 11.983 10.876 13.257 -0.5213 0.5660 0.1095 26260TIP3 OH243884 2.833 10.004 1.411 -0.1192 -0.7276 0.4008 26260TIP3 H143885 2.899 9.969 1.352 -0.0613 -0.7517 0.4799 26260TIP3 H243886 2.823 9.937 1.479 0.7356 -0.1565 1.1216 26261TIP3 OH243887 6.283 2.620 11.741 0.0192 -0.1836 -0.8407 26261TIP3 H143888 6.212 2.652 11.796 0.4929 0.9974 -0.8871 26261TIP3 H243889 6.248 2.541 11.700 -0.6110 -0.6460 0.5396 26262TIP3 OH243890 2.383 7.647 14.225 -0.0075 -0.0580 0.5162 26262TIP3 H143891 2.430 7.615 14.148 -3.1648 0.0210 -1.6575 26262TIP3 H243892 2.360 7.568 0.040 -1.5511 -0.5936 -0.9649 26263TIP3 OH243893 2.215 4.535 12.742 -0.2377 0.5078 -0.3155 26263TIP3 H143894 2.214 4.450 12.697 2.1741 -0.0625 0.5694 26263TIP3 H243895 2.300 4.573 12.719 -1.1988 2.6230 -0.5296 26264TIP3 OH243896 5.583 2.948 4.948 -0.3933 -1.0531 -0.1119 26264TIP3 H143897 5.525 3.020 4.922 0.2699 -0.2506 0.6057 26264TIP3 H243898 5.671 2.983 4.941 -0.0530 -1.7995 0.2611 26265TIP3 OH243899 7.785 4.948 10.552 0.1102 -0.1890 0.1681 26265TIP3 H143900 7.874 4.938 10.518 -0.0155 -0.8254 0.0298 26265TIP3 H243901 7.792 5.019 10.616 0.3301 1.0999 -1.2294 26266TIP3 OH243902 2.599 9.909 13.674 0.4777 0.2932 0.1244 26266TIP3 H143903 2.636 9.996 13.690 3.5039 -0.7163 -0.6295 26266TIP3 H243904 2.574 9.911 13.581 1.0018 0.2567 -0.0260 26267TIP3 OH243905 6.815 10.195 12.988 -0.0437 0.2017 -0.0702 26267TIP3 H143906 6.759 10.245 13.047 -0.9045 -0.5105 -0.2719 26267TIP3 H243907 6.837 10.258 12.918 -0.5265 0.5124 0.0521 26268TIP3 OH243908 3.619 3.678 10.465 -0.3525 -0.2441 -0.0750 26268TIP3 H143909 3.695 3.655 10.519 0.3938 1.3696 -0.3781 26268TIP3 H243910 3.648 3.659 10.376 0.2981 1.7379 -0.3375 26269TIP3 OH243911 6.319 0.965 9.805 -0.6766 -0.4444 -0.4024 26269TIP3 H143912 6.292 0.905 9.875 0.4060 0.2298 0.6245 26269TIP3 H243913 6.412 0.948 9.794 -0.8577 -0.6133 -1.7824 26270TIP3 OH243914 8.816 8.106 3.769 0.3807 0.6534 -0.3764 26270TIP3 H143915 8.743 8.125 3.710 0.7146 0.6925 -0.7843 26270TIP3 H243916 8.802 8.016 3.798 -0.8120 1.2268 0.9766 26271TIP3 OH243917 9.134 9.499 0.516 -0.8038 -0.0328 0.1573 26271TIP3 H143918 9.044 9.485 0.546 -0.6516 -2.4184 -0.3229 26271TIP3 H243919 9.128 9.501 0.420 -0.6233 2.4892 0.1176 26272TIP3 OH243920 4.607 0.657 3.414 0.5106 -0.3695 -0.0799 26272TIP3 H143921 4.597 0.726 3.480 0.9391 -0.4619 0.0832 26272TIP3 H243922 4.528 0.663 3.361 0.5208 0.2123 -0.0319 26273TIP3 OH243923 3.162 11.053 4.896 0.1395 0.0391 0.1744 26273TIP3 H143924 3.110 11.127 4.929 -0.0693 -0.3149 0.6394 26273TIP3 H243925 3.220 11.030 4.968 1.7754 1.1675 -0.7222 26274TIP3 OH243926 2.981 10.122 10.452 0.1576 -0.3111 0.1373 26274TIP3 H143927 2.965 10.066 10.376 -0.9611 1.3214 -0.9213 26274TIP3 H243928 3.071 10.104 10.478 -0.1718 -2.5830 -0.1112 26275TIP3 OH243929 1.646 8.304 12.236 -1.1100 -0.1366 -0.0682 26275TIP3 H143930 1.713 8.367 12.212 0.3385 -1.2561 0.8732 26275TIP3 H243931 1.692 8.220 12.243 -2.2792 -0.7025 2.0254 26276TIP3 OH243932 0.666 6.741 13.670 -0.4109 -0.2091 -0.3118 26276TIP3 H143933 0.582 6.702 13.692 -0.1145 -0.2515 0.8174 26276TIP3 H243934 0.649 6.791 13.590 -0.4714 -3.7307 -2.7045 26277TIP3 OH243935 7.810 4.134 3.525 -0.2623 0.0568 0.1227 26277TIP3 H143936 7.760 4.214 3.512 -0.4836 0.4744 2.8845 26277TIP3 H243937 7.745 4.069 3.553 -0.0223 -1.0354 -1.6707 26278TIP3 OH243938 9.123 5.443 12.120 0.0408 0.2221 -0.3723 26278TIP3 H143939 9.124 5.364 12.174 1.2814 -0.0633 -0.7821 26278TIP3 H243940 9.030 5.455 12.097 -0.6794 0.8750 2.5247 26279TIP3 OH243941 0.451 2.788 12.512 -0.2626 -0.1734 0.3207 26279TIP3 H143942 0.525 2.781 12.452 -0.3243 1.7276 -0.0217 26279TIP3 H243943 0.473 2.729 12.584 0.7120 -1.0254 -0.6439 26280TIP3 OH243944 8.969 4.631 4.475 0.1764 -0.3024 0.1741 26280TIP3 H143945 8.902 4.597 4.417 2.1207 -0.8474 -1.8888 26280TIP3 H243946 8.969 4.571 4.550 -0.4481 -1.3081 -0.6178 26281TIP3 OH243947 11.762 10.686 13.156 0.0841 -0.4201 0.1447 26281TIP3 H143948 11.761 10.732 13.073 0.0195 -1.3326 -0.3775 26281TIP3 H243949 11.753 10.593 13.132 -1.6861 -0.5798 1.2411 26282TIP3 OH243950 2.467 12.240 11.119 -0.0244 -1.0282 -0.1499 26282TIP3 H143951 2.549 0.028 11.118 -0.7715 0.3490 1.8234 26282TIP3 H243952 2.448 12.226 11.211 -1.8170 -1.6971 -0.5781 26283TIP3 OH243953 10.797 4.640 3.910 0.3540 0.5156 -0.7003 26283TIP3 H143954 10.761 4.567 3.860 -1.8018 0.4140 0.8759 26283TIP3 H243955 10.857 4.684 3.849 1.8656 -2.6075 -1.6422 26284TIP3 OH243956 6.818 10.205 14.028 -0.6551 -0.6811 -0.2220 26284TIP3 H143957 6.722 10.209 14.025 -0.5889 1.2297 -2.1240 26284TIP3 H243958 6.847 10.267 13.962 1.9329 -1.6867 -0.1648 26285TIP3 OH243959 6.146 3.354 9.042 0.0650 -0.6324 0.2319 26285TIP3 H143960 6.138 3.274 9.094 -1.7076 -0.0374 0.9537 26285TIP3 H243961 6.238 3.378 9.048 0.5059 -2.2711 0.4989 26286TIP3 OH243962 4.131 1.527 3.691 0.0373 -0.3742 -0.4622 26286TIP3 H143963 4.142 1.622 3.684 0.8574 -0.5229 -1.3706 26286TIP3 H243964 4.141 1.509 3.785 0.7816 0.3341 -0.3918 26287TIP3 OH243965 5.414 7.920 5.537 -1.1574 -0.0555 0.2878 26287TIP3 H143966 5.428 7.985 5.606 -0.6455 -0.2413 0.3608 26287TIP3 H243967 5.499 7.877 5.527 -1.4416 -0.5820 0.1044 26288TIP3 OH243968 8.134 9.436 4.877 -0.8721 0.1625 0.1939 26288TIP3 H143969 8.126 9.507 4.941 -1.1793 -0.0561 0.4002 26288TIP3 H243970 8.211 9.388 4.905 0.7241 1.7163 -1.2483 26289TIP3 OH243971 0.736 4.851 1.456 0.4695 0.0170 0.7879 26289TIP3 H143972 0.828 4.872 1.440 0.0419 1.1969 -0.3193 26289TIP3 H243973 0.738 4.762 1.489 1.9059 -0.7142 -1.0356 26290TIP3 OH243974 10.115 8.514 13.087 -0.2736 -0.5292 0.3199 26290TIP3 H143975 10.062 8.562 13.151 -1.1500 -0.0356 -0.7311 26290TIP3 H243976 10.067 8.433 13.072 0.8803 -1.4904 1.6205 26291TIP3 OH243977 5.252 0.502 13.954 -0.1603 -0.1835 -0.2466 26291TIP3 H143978 5.273 0.489 14.047 0.6577 1.9671 -0.0951 26291TIP3 H243979 5.159 0.525 13.954 0.0769 0.8096 0.1577 26292TIP3 OH243980 11.970 11.450 5.128 -0.5667 -0.2189 0.6439 26292TIP3 H143981 11.895 11.399 5.098 -0.9205 1.1181 -0.9359 26292TIP3 H243982 11.932 11.520 5.181 -0.2121 -0.7977 1.6808 26293TIP3 OH243983 9.709 3.380 2.766 0.2287 0.2366 -0.2533 26293TIP3 H143984 9.741 3.407 2.852 0.0076 -0.8400 0.1820 26293TIP3 H243985 9.788 3.379 2.711 0.6143 -0.4403 0.2974 26294TIP3 OH243986 7.611 11.425 0.166 -0.0707 -0.1472 -0.2632 26294TIP3 H143987 7.599 11.504 0.112 -1.2459 -1.2451 -1.6821 26294TIP3 H243988 7.661 11.366 0.112 -0.5575 -0.9733 0.1628 26295TIP3 OH243989 0.972 10.276 4.297 0.6205 -0.4649 0.0144 26295TIP3 H143990 1.047 10.311 4.248 0.6379 -1.4773 -0.7004 26295TIP3 H243991 0.999 10.189 4.323 -0.3101 -0.8494 -0.2628 26296TIP3 OH243992 11.797 2.512 4.702 0.0320 0.2700 -0.4355 26296TIP3 H143993 11.761 2.551 4.622 0.5947 -1.5964 -1.6707 26296TIP3 H243994 11.720 2.484 4.752 -0.3213 0.8323 -0.6599 26297TIP3 OH243995 5.343 0.595 11.649 -0.0203 0.6675 0.1775 26297TIP3 H143996 5.267 0.539 11.662 -0.9078 1.0795 -2.5773 26297TIP3 H243997 5.347 0.650 11.727 -0.9315 -1.1110 1.5576 26298TIP3 OH243998 5.204 6.879 12.395 0.0653 0.4259 0.2770 26298TIP3 H143999 5.184 6.786 12.389 -0.2888 0.5288 -0.2212 26298TIP3 H244000 5.291 6.883 12.434 -0.2688 -0.0845 1.0927 26299TIP3 OH244001 3.664 7.816 11.045 0.1720 0.5648 0.0724 26299TIP3 H144002 3.571 7.831 11.056 0.2467 -0.1263 2.0437 26299TIP3 H244003 3.706 7.883 11.099 0.7343 -0.3860 0.8467 26300TIP3 OH244004 12.222 9.465 11.790 -0.3633 0.3711 -0.0440 26300TIP3 H144005 0.032 9.411 11.755 -0.5402 -0.0219 0.1935 26300TIP3 H244006 12.257 9.502 11.870 -0.4735 0.0552 0.1526 26301TIP3 OH244007 9.343 7.112 12.186 -0.2038 0.4381 -0.4317 26301TIP3 H144008 9.433 7.080 12.193 -0.5923 -0.6563 -0.2566 26301TIP3 H244009 9.308 7.101 12.274 -0.9900 -0.6503 -0.8648 26302TIP3 OH244010 10.728 7.360 2.156 0.2153 -0.3367 0.3916 26302TIP3 H144011 10.682 7.433 2.114 -0.0715 -0.3183 0.7401 26302TIP3 H244012 10.670 7.332 2.226 0.8105 -0.1974 0.9487 26303TIP3 OH244013 11.777 8.259 9.480 -0.1180 -0.4680 -0.2017 26303TIP3 H144014 11.774 8.208 9.561 1.3706 0.3321 0.3873 26303TIP3 H244015 11.852 8.317 9.490 -0.8617 0.7857 -1.4935 26304TIP3 OH244016 11.657 9.024 2.157 -0.6798 -0.0532 -0.4950 26304TIP3 H144017 11.726 8.958 2.153 0.1706 0.8819 -1.8632 26304TIP3 H244018 11.634 9.028 2.250 2.1297 0.6380 0.2653 26305TIP3 OH244019 10.874 9.040 4.715 0.1237 -0.1184 -0.2124 26305TIP3 H144020 10.856 9.098 4.789 -0.7414 -0.9919 0.2894 26305TIP3 H244021 10.798 8.981 4.713 0.5803 -0.6817 -1.2313 26306TIP3 OH244022 5.618 1.943 1.122 -0.2544 -0.1506 0.0867 26306TIP3 H144023 5.628 1.988 1.038 -1.6418 -0.0023 -0.0172 26306TIP3 H244024 5.640 2.009 1.188 0.0563 -0.0291 -0.1370 26307TIP3 OH244025 1.220 4.147 9.642 -0.4137 0.7177 -0.1339 26307TIP3 H144026 1.186 4.121 9.557 -0.7822 -1.1916 0.5546 26307TIP3 H244027 1.315 4.134 9.635 -0.6248 -1.3230 0.3185 26308TIP3 OH244028 6.827 3.598 3.740 -0.5493 0.1060 0.3830 26308TIP3 H144029 6.904 3.581 3.794 -0.0771 3.2245 0.8965 26308TIP3 H244030 6.775 3.518 3.745 1.8620 -1.4902 1.3580 26309TIP3 OH244031 3.053 2.121 10.560 -0.6676 -0.0530 0.1764 26309TIP3 H144032 3.119 2.061 10.526 -0.5270 -1.1618 2.2737 26309TIP3 H244033 2.971 2.072 10.553 -0.7995 0.1310 0.4313 26310TIP3 OH244034 1.898 0.096 3.309 0.2143 -0.0349 0.2509 26310TIP3 H144035 1.913 0.010 3.348 0.7222 0.1982 0.5707 26310TIP3 H244036 1.824 0.082 3.249 -0.3370 -0.4742 1.0175 26311TIP3 OH244037 3.702 6.681 13.904 -0.4263 -0.1250 0.2175 26311TIP3 H144038 3.671 6.606 13.853 -0.7702 -0.3652 0.7712 26311TIP3 H244039 3.678 6.660 13.994 2.5418 -0.9902 0.9166 26312TIP3 OH244040 6.997 11.781 3.464 -0.1795 -0.3222 -0.1462 26312TIP3 H144041 7.050 11.858 3.443 0.0046 -0.1988 0.7320 26312TIP3 H244042 7.016 11.719 3.394 2.9875 -1.1886 1.3069 26313TIP3 OH244043 3.841 7.376 13.881 0.0489 0.1174 0.5486 26313TIP3 H144044 3.784 7.364 13.957 -1.2051 1.3576 -0.1436 26313TIP3 H244045 3.812 7.459 13.842 -1.2878 -1.7941 -2.9257 26314TIP3 OH244046 10.986 4.934 3.038 0.3372 0.4745 0.2782 26314TIP3 H144047 11.081 4.942 3.036 0.3139 0.7021 -1.6648 26314TIP3 H244048 10.962 4.900 2.952 -1.3429 0.3553 0.7463 26315TIP3 OH244049 2.617 4.700 2.013 -0.0971 0.4083 0.2721 26315TIP3 H144050 2.564 4.776 2.038 0.8641 0.4598 2.3850 26315TIP3 H244051 2.555 4.640 1.972 -1.7497 0.6818 2.1871 26316TIP3 OH244052 9.283 2.700 1.331 -0.3864 -0.0698 0.5539 26316TIP3 H144053 9.213 2.693 1.266 0.2746 0.5759 -0.2533 26316TIP3 H244054 9.316 2.790 1.322 1.5333 -0.7883 -0.1321 26317TIP3 OH244055 0.094 0.411 4.618 -0.3030 0.2643 0.4002 26317TIP3 H144056 0.074 0.388 4.527 -0.2497 1.1039 0.1614 26317TIP3 H244057 0.170 0.357 4.640 -0.8858 -0.6322 0.2675 26318TIP3 OH244058 4.304 4.869 1.543 0.2028 -0.1538 0.0623 26318TIP3 H144059 4.328 4.957 1.512 -0.9134 -0.0451 -0.5645 26318TIP3 H244060 4.381 4.816 1.527 0.6007 0.5278 -0.3458 26319TIP3 OH244061 3.433 9.725 13.934 0.0165 0.1605 -0.5202 26319TIP3 H144062 3.430 9.799 13.873 1.4706 -1.2982 -2.4929 26319TIP3 H244063 3.527 9.708 13.946 -0.2887 -1.0906 0.2539 26320TIP3 OH244064 11.237 2.445 10.061 0.1871 -0.9682 -0.5526 26320TIP3 H144065 11.210 2.380 9.996 -0.4955 -0.9409 -0.3077 26320TIP3 H244066 11.234 2.398 10.144 -1.7471 -0.2745 -0.1739 26321TIP3 OH244067 3.983 0.663 4.531 -0.1562 -0.2267 0.0501 26321TIP3 H144068 4.018 0.591 4.584 2.1463 -1.0205 -2.3657 26321TIP3 H244069 4.059 0.716 4.508 -1.1180 0.4070 -1.9304 26322TIP3 OH244070 4.710 1.850 12.612 0.2701 -0.2489 0.1859 26322TIP3 H144071 4.651 1.855 12.536 1.1250 -1.7966 -0.6153 26322TIP3 H244072 4.665 1.901 12.680 -0.0045 2.2110 -1.6609 26323TIP3 OH244073 4.693 3.087 13.080 0.1097 0.7109 0.0013 26323TIP3 H144074 4.749 3.013 13.055 0.1016 0.8946 -0.5905 26323TIP3 H244075 4.617 3.079 13.021 -1.5184 -0.7329 2.1294 26324TIP3 OH244076 1.683 6.912 2.026 -0.0801 0.0599 -0.9640 26324TIP3 H144077 1.702 6.993 2.073 -1.2346 -0.3069 0.1876 26324TIP3 H244078 1.768 6.872 2.011 0.3470 0.2901 0.6591 26325TIP3 OH244079 11.515 7.729 4.870 -0.2671 0.0572 -0.2901 26325TIP3 H144080 11.442 7.667 4.878 -1.1928 1.2471 1.0168 26325TIP3 H244081 11.482 7.809 4.910 1.6891 0.7042 0.1157 26326TIP3 OH244082 6.853 9.934 13.371 -0.1479 -0.0625 0.5657 26326TIP3 H144083 6.831 9.892 13.288 -0.0812 0.1434 0.4446 26326TIP3 H244084 6.804 10.016 13.371 -0.9104 -0.4992 1.1567 26327TIP3 OH244085 0.107 1.874 11.832 -0.1651 0.1160 0.1486 26327TIP3 H144086 0.190 1.841 11.798 0.4064 2.6891 -1.1823 26327TIP3 H244087 0.047 1.866 11.758 -0.2428 1.2043 0.0861 26328TIP3 OH244088 10.581 0.824 11.268 0.4400 -0.3894 -0.2156 26328TIP3 H144089 10.605 0.815 11.360 0.1037 -0.5140 -0.1377 26328TIP3 H244090 10.608 0.913 11.245 1.2327 -0.6222 -0.2131 26329TIP3 OH244091 4.304 3.219 3.888 0.2241 -0.0701 -0.7418 26329TIP3 H144092 4.209 3.223 3.882 0.2251 -1.3030 -2.6526 26329TIP3 H244093 4.334 3.303 3.855 -0.1938 0.7289 0.8522 26330TIP3 OH244094 10.680 6.268 2.814 0.5071 0.0912 0.0400 26330TIP3 H144095 10.708 6.354 2.847 0.2436 0.5818 -0.9901 26330TIP3 H244096 10.675 6.213 2.893 -0.8235 1.4258 0.9458 26331TIP3 OH244097 3.824 0.385 10.213 0.1824 -0.0510 0.5236 26331TIP3 H144098 3.898 0.346 10.259 -0.2225 -2.0809 -0.3994 26331TIP3 H244099 3.775 0.431 10.281 1.8113 0.6135 1.2921 26332TIP3 OH244100 5.879 5.071 2.658 0.2235 -0.5153 0.5002 26332TIP3 H144101 5.820 5.146 2.667 0.0766 -0.4802 -0.5808 26332TIP3 H244102 5.925 5.065 2.742 0.3957 0.9094 0.5211 26333TIP3 OH244103 1.480 2.397 2.359 0.4271 -0.1243 0.3840 26333TIP3 H144104 1.492 2.491 2.350 -0.2191 -0.1183 -0.5253 26333TIP3 H244105 1.468 2.365 2.270 -1.6316 -0.7492 0.8251 26334TIP3 OH244106 11.282 1.451 14.210 -0.6018 0.6272 -0.1616 26334TIP3 H144107 11.194 1.489 14.211 -1.5047 -1.2760 -1.1988 26334TIP3 H244108 11.337 1.518 14.170 -1.9349 1.2106 -1.1002 26335TIP3 OH244109 9.855 11.363 13.945 -0.0873 0.2328 -0.3206 26335TIP3 H144110 9.800 11.371 14.023 1.5903 -0.0580 0.9589 26335TIP3 H244111 9.803 11.311 13.884 -0.9365 -0.6825 1.1285 26336TIP3 OH244112 8.664 2.757 10.419 0.4182 0.2393 0.2601 26336TIP3 H144113 8.579 2.790 10.389 0.5133 0.4492 0.2166 26336TIP3 H244114 8.686 2.689 10.355 0.6658 0.7535 -0.2115 26337TIP3 OH244115 11.624 7.097 9.639 0.1879 -0.2879 -0.2843 26337TIP3 H144116 11.667 7.045 9.706 -0.1271 0.7217 0.7219 26337TIP3 H244117 11.545 7.131 9.681 -0.7592 -0.7486 -1.5853 26338TIP3 OH244118 8.195 6.090 13.103 -0.0312 -0.4224 -0.9741 26338TIP3 H144119 8.144 6.009 13.098 -0.3279 -0.3085 -0.0290 26338TIP3 H244120 8.235 6.088 13.190 0.6672 0.0334 -1.2782 26339TIP3 OH244121 8.246 10.172 13.261 0.4046 -0.9044 0.0400 26339TIP3 H144122 8.183 10.211 13.201 -1.6275 -1.5955 1.6162 26339TIP3 H244123 8.289 10.247 13.302 -1.1887 -0.3274 0.7230 26340TIP3 OH244124 10.406 9.497 9.446 0.0514 -0.3151 0.7428 26340TIP3 H144125 10.405 9.566 9.380 -3.3783 -1.1548 -0.3088 26340TIP3 H244126 10.331 9.518 9.503 -0.4417 -2.5473 1.0098 26341TIP3 OH244127 8.001 10.731 12.857 0.0951 -0.5129 0.1894 26341TIP3 H144128 8.049 10.677 12.920 -1.0090 -1.5281 0.1816 26341TIP3 H244129 7.930 10.675 12.826 -0.2088 0.4482 -0.9259 26342TIP3 OH244130 3.199 7.256 13.187 -0.7336 0.2941 -0.6123 26342TIP3 H144131 3.137 7.201 13.235 -1.4750 0.5693 -1.2261 26342TIP3 H244132 3.144 7.306 13.127 0.1287 0.2427 -1.4665 26343TIP3 OH244133 8.399 10.326 13.762 -0.1844 -0.9552 0.3884 26343TIP3 H144134 8.475 10.268 13.762 -1.3558 -2.5671 -0.5779 26343TIP3 H244135 8.330 10.276 13.805 -0.6320 0.6653 1.7007 26344TIP3 OH244136 5.831 9.789 9.255 -0.6159 -0.0456 0.0019 26344TIP3 H144137 5.911 9.739 9.272 0.6643 1.5078 -1.1110 26344TIP3 H244138 5.862 9.876 9.230 -2.7817 1.7419 2.9877 26345TIP3 OH244139 9.241 1.563 2.547 0.2308 0.1062 -0.2228 26345TIP3 H144140 9.280 1.494 2.493 -0.9180 -0.4681 -0.3625 26345TIP3 H244141 9.310 1.588 2.608 0.5488 -1.5178 0.1438 26346TIP3 OH244142 5.938 10.918 12.714 -0.3599 -0.4892 0.0106 26346TIP3 H144143 5.852 10.959 12.713 -0.0192 0.2818 0.6471 26346TIP3 H244144 5.998 10.989 12.740 0.4012 -1.1182 0.0134 26347TIP3 OH244145 3.575 5.327 1.130 0.2600 0.2957 0.4064 26347TIP3 H144146 3.613 5.252 1.085 -1.5890 -0.4535 0.0073 26347TIP3 H244147 3.530 5.290 1.206 0.7464 1.2053 1.1646 26348TIP3 OH244148 10.660 3.801 12.903 -0.5479 0.4476 0.3867 26348TIP3 H144149 10.704 3.722 12.873 -0.8541 -0.1535 1.4476 26348TIP3 H244150 10.574 3.771 12.933 0.7668 0.3050 4.8291 26349TIP3 OH244151 4.002 11.443 12.159 -0.2061 0.1418 -0.4446 26349TIP3 H144152 3.995 11.473 12.068 0.9463 -0.8597 -0.8775 26349TIP3 H244153 4.096 11.440 12.177 -0.3890 2.2332 1.4675 26350TIP3 OH244154 11.658 5.780 11.678 -0.4803 -0.1861 0.1371 26350TIP3 H144155 11.604 5.703 11.664 -1.9750 0.7954 0.3029 26350TIP3 H244156 11.678 5.778 11.772 -1.3394 0.1211 0.3387 26351TIP3 OH244157 10.497 11.326 1.914 -0.2273 0.3530 0.3093 26351TIP3 H144158 10.578 11.295 1.873 -0.1635 1.4823 -0.4766 26351TIP3 H244159 10.434 11.256 1.898 0.8707 -1.1027 2.0176 26352TIP3 OH244160 3.647 7.460 0.047 0.0988 0.1698 -0.6783 26352TIP3 H144161 3.646 7.444 14.186 0.7862 -1.6106 -0.4234 26352TIP3 H244162 3.670 7.375 0.086 1.0985 1.1487 1.0187 26353TIP3 OH244163 11.130 9.726 10.829 0.2619 -0.4133 -0.5731 26353TIP3 H144164 11.107 9.637 10.856 0.3839 -0.3374 -0.2251 26353TIP3 H244165 11.225 9.730 10.838 0.0610 0.4490 1.5347 26354TIP3 OH244166 4.155 6.806 13.617 -0.2007 -0.0741 -0.1133 26354TIP3 H144167 4.120 6.717 13.629 -1.9704 0.6871 0.8697 26354TIP3 H244168 4.089 6.850 13.564 -0.3670 1.1990 1.0898 26355TIP3 OH244169 11.695 0.162 2.575 -0.6349 -0.7674 -0.7533 26355TIP3 H144170 11.649 0.238 2.540 -0.0866 0.1821 0.5285 26355TIP3 H244171 11.634 0.089 2.561 -0.5372 -0.4313 -3.4265 26356TIP3 OH244172 6.555 10.772 0.465 0.0932 0.0376 -0.2393 26356TIP3 H144173 6.463 10.785 0.489 0.2749 1.6202 -0.2900 26356TIP3 H244174 6.552 10.711 0.391 -0.7313 -1.7676 1.2041 26357TIP3 OH244175 4.929 3.950 10.177 0.0061 -0.5700 -0.1207 26357TIP3 H144176 5.021 3.929 10.160 0.0562 0.5761 -1.4431 26357TIP3 H244177 4.932 4.023 10.239 -0.1154 -2.3348 2.0981 26358TIP3 OH244178 7.765 0.481 3.443 0.0725 -0.2371 0.4407 26358TIP3 H144179 7.780 0.575 3.449 -1.6480 0.0148 1.3748 26358TIP3 H244180 7.716 0.468 3.362 -1.3201 -0.0554 1.2197 26359TIP3 OH244181 1.482 11.925 1.459 0.2596 0.4248 0.3721 26359TIP3 H144182 1.416 11.984 1.422 -0.4428 0.2144 1.2686 26359TIP3 H244183 1.547 11.984 1.499 1.0471 0.6582 -1.1666 26360TIP3 OH244184 11.507 5.329 13.520 0.2858 -0.3253 -0.4569 26360TIP3 H144185 11.550 5.252 13.558 0.9437 -0.2808 -1.0793 26360TIP3 H244186 11.557 5.403 13.555 2.2850 -0.3485 -2.9531 26361TIP3 OH244187 5.291 6.352 12.175 0.4313 -0.1909 0.6084 26361TIP3 H144188 5.312 6.260 12.188 -2.1427 -1.2902 -1.8718 26361TIP3 H244189 5.198 6.359 12.193 0.9815 2.6037 3.2555 26362TIP3 OH244190 10.842 3.741 13.537 0.3777 0.5455 0.0264 26362TIP3 H144191 10.769 3.794 13.506 -1.9700 -0.8991 2.6374 26362TIP3 H244192 10.856 3.676 13.468 -2.5386 -0.6573 0.4326 26363TIP3 OH244193 6.924 0.139 13.547 0.5077 0.3082 0.2980 26363TIP3 H144194 6.925 0.180 13.634 2.1802 1.5961 -0.2766 26363TIP3 H244195 7.012 0.103 13.537 0.9198 1.6857 -1.5098 26364TIP3 OH244196 1.014 12.235 2.263 -0.5597 0.2277 -0.5113 26364TIP3 H144197 1.028 12.142 2.245 0.1341 -0.1805 1.7319 26364TIP3 H244198 1.006 0.015 2.177 -1.0424 -1.9221 -1.5504 26365TIP3 OH244199 2.098 10.409 10.668 -0.0163 0.1740 -0.0742 26365TIP3 H144200 2.077 10.332 10.616 1.5333 0.2561 -0.9120 26365TIP3 H244201 2.063 10.482 10.617 -1.0530 0.0687 0.4731 26366TIP3 OH244202 5.029 5.951 1.752 -0.3306 -0.1169 0.1893 26366TIP3 H144203 5.108 5.921 1.708 -1.2509 -0.7939 -1.0969 26366TIP3 H244204 5.022 5.896 1.830 0.5946 0.1175 0.4385 26367TIP3 OH244205 8.129 10.265 13.029 -0.0025 0.5823 0.4520 26367TIP3 H144206 8.104 10.201 12.963 1.4196 -0.3494 0.7648 26367TIP3 H244207 8.047 10.306 13.056 -0.9486 -1.0439 0.1831 26368TIP3 OH244208 10.295 8.038 13.492 0.1927 0.1442 -0.6774 26368TIP3 H144209 10.276 8.126 13.461 -0.1636 0.3116 -0.0204 26368TIP3 H244210 10.233 7.982 13.445 1.3043 0.0618 -2.0699 26369TIP3 OH244211 5.444 2.534 2.296 0.3490 0.1522 0.8048 26369TIP3 H144212 5.414 2.488 2.218 0.5340 0.8002 0.3408 26369TIP3 H244213 5.537 2.514 2.301 0.4473 0.5286 0.5554 26370TIP3 OH244214 5.067 10.300 12.098 0.7357 0.0043 -0.0485 26370TIP3 H144215 5.048 10.247 12.021 -0.3971 0.2905 0.0242 26370TIP3 H244216 5.105 10.238 12.161 0.2307 -0.5415 -0.2759 26371TIP3 OH244217 2.800 0.290 10.610 0.0958 -0.4781 0.1658 26371TIP3 H144218 2.835 0.379 10.614 0.8633 -0.8159 1.5214 26371TIP3 H244219 2.713 0.301 10.572 0.4017 0.7774 -0.2381 26372TIP3 OH244220 7.050 3.412 12.055 0.6707 -0.3138 0.4068 26372TIP3 H144221 7.145 3.420 12.051 0.4988 1.9181 -0.3302 26372TIP3 H244222 7.021 3.491 12.100 -0.8331 -1.0168 0.7237 26373TIP3 OH244223 4.947 12.118 13.399 -0.1453 -0.1955 -0.0323 26373TIP3 H144224 4.858 12.129 13.432 -0.3597 -1.6708 -0.0550 26373TIP3 H244225 5.003 12.161 13.464 -0.9367 2.3546 -0.9186 26374TIP3 OH244226 0.894 10.490 3.790 0.0695 -0.3113 -0.0454 26374TIP3 H144227 0.812 10.443 3.799 -0.5687 0.8491 0.4764 26374TIP3 H244228 0.893 10.524 3.701 0.6039 -1.3688 -0.4764 26375TIP3 OH244229 3.009 6.119 0.892 0.3816 0.2474 -0.4663 26375TIP3 H144230 3.048 6.089 0.810 1.3517 0.9311 -0.2694 26375TIP3 H244231 3.082 6.122 0.954 -0.5187 -1.3788 0.7747 26376TIP3 OH244232 1.283 9.145 13.850 -0.4013 0.1945 -0.7712 26376TIP3 H144233 1.207 9.199 13.872 1.2847 2.5675 -0.3903 26376TIP3 H244234 1.276 9.132 13.756 -0.7363 1.2740 -0.9066 26377TIP3 OH244235 11.148 2.944 4.525 -0.8316 -0.0763 -0.2569 26377TIP3 H144236 11.163 3.039 4.518 -0.9232 0.0180 0.7115 26377TIP3 H244237 11.110 2.920 4.441 -1.7582 0.9360 -0.1541 26378TIP3 OH244238 10.334 7.191 9.019 0.3208 0.3892 0.2487 26378TIP3 H144239 10.392 7.159 8.950 0.1580 0.0165 0.2783 26378TIP3 H244240 10.385 7.258 9.065 1.7330 -1.6398 1.8651 26379TIP3 OH244241 10.837 5.386 12.195 0.4471 -0.6361 -0.1421 26379TIP3 H144242 10.891 5.413 12.120 -2.2435 0.8398 -1.6730 26379TIP3 H244243 10.761 5.344 12.156 -1.1278 0.3266 1.7526 26380TIP3 OH244244 4.510 0.105 1.196 0.4665 -0.0879 -0.1452 26380TIP3 H144245 4.522 0.132 1.288 1.8900 -1.4129 0.0997 26380TIP3 H244246 4.472 0.182 1.154 1.2551 1.1140 1.2235 26381TIP3 OH244247 3.123 10.611 1.072 0.3794 -0.1906 -0.6647 26381TIP3 H144248 3.138 10.518 1.089 0.4279 0.0126 0.4748 26381TIP3 H244249 3.192 10.656 1.121 -1.1694 0.5463 0.9705 26382TIP3 OH244250 9.565 4.274 0.797 -0.5391 0.4724 0.0802 26382TIP3 H144251 9.519 4.234 0.723 0.4655 0.9015 -0.8099 26382TIP3 H244252 9.576 4.366 0.771 1.2371 0.2786 0.0164 26383TIP3 OH244253 8.227 11.188 4.021 -0.0165 -0.3862 -0.4280 26383TIP3 H144254 8.259 11.203 3.932 -0.2774 -0.3636 -0.5203 26383TIP3 H244255 8.223 11.093 4.029 -3.2887 -0.5058 -1.6882 26384TIP3 OH244256 1.804 3.592 0.043 -0.4174 -0.2827 -0.4283 26384TIP3 H144257 1.874 3.530 0.023 0.3113 0.6557 -0.9212 26384TIP3 H244258 1.752 3.549 0.110 0.0131 -1.4489 -0.8117 26385TIP3 OH244259 7.866 1.965 9.433 -0.5722 0.0071 0.0960 26385TIP3 H144260 7.850 1.914 9.353 -1.9979 -0.9229 0.9248 26385TIP3 H244261 7.862 2.057 9.404 -1.7393 -0.3018 -0.8132 26386TIP3 OH244262 7.228 5.797 12.789 0.5607 -0.1309 -0.6587 26386TIP3 H144263 7.299 5.861 12.783 1.1711 -0.3687 2.3110 26386TIP3 H244264 7.169 5.832 12.855 -0.9193 -1.0339 -1.4365 26387TIP3 OH244265 1.529 3.424 12.538 -0.7068 0.4756 0.3083 26387TIP3 H144266 1.608 3.396 12.491 -1.3071 -0.1831 -0.3320 26387TIP3 H244267 1.560 3.492 12.598 1.0929 -2.2682 2.7821 26388TIP3 OH244268 5.914 9.935 12.303 -0.6818 -0.1792 0.3987 26388TIP3 H144269 5.961 9.968 12.227 0.0842 0.2165 1.0293 26388TIP3 H244270 5.830 9.904 12.268 0.0888 -1.0101 -0.7655 26389TIP3 OH244271 7.959 2.520 9.299 0.6820 -0.1856 0.2163 26389TIP3 H144272 7.940 2.582 9.369 -0.4400 1.1831 -1.2224 26389TIP3 H244273 7.913 2.440 9.325 2.2213 -0.5210 2.1432 26390TIP3 OH244274 3.104 3.267 0.523 0.0018 -0.3104 -0.0238 26390TIP3 H144275 3.017 3.279 0.486 -0.2260 0.0181 0.6032 26390TIP3 H244276 3.100 3.184 0.570 -0.0036 -0.2555 0.0746 26391TIP3 OH244277 4.218 5.199 1.715 0.7471 0.4002 0.4642 26391TIP3 H144278 4.266 5.262 1.770 2.3230 -2.4406 2.6283 26391TIP3 H244279 4.278 5.179 1.644 1.4956 -0.7195 1.3737 26392TIP3 OH244280 11.310 7.512 4.885 -0.2215 -0.0818 -0.2988 26392TIP3 H144281 11.322 7.420 4.863 -0.7728 -0.0627 -0.6986 26392TIP3 H244282 11.234 7.513 4.943 0.6422 -0.0258 0.8790 26393TIP3 OH244283 10.693 6.464 0.481 -0.1228 -0.5989 0.2228 26393TIP3 H144284 10.627 6.421 0.535 -0.5140 -0.3433 -0.0472 26393TIP3 H244285 10.665 6.555 0.478 -1.2367 -0.9438 -2.0330 26394TIP3 OH244286 2.536 9.254 12.766 -0.1467 0.1211 -0.3636 26394TIP3 H144287 2.467 9.318 12.750 0.9689 1.1807 -1.0899 26394TIP3 H244288 2.618 9.304 12.762 0.8570 -1.5174 -2.2372 26395TIP3 OH244289 5.208 7.109 13.853 -0.2428 0.1618 0.1196 26395TIP3 H144290 5.275 7.174 13.869 0.0022 0.1097 -0.6459 26395TIP3 H244291 5.126 7.151 13.879 -0.0784 0.7591 -0.3233 26396TIP3 OH244292 11.100 11.194 3.573 0.1225 -0.2385 -1.1955 26396TIP3 H144293 11.036 11.213 3.505 -0.2357 1.3295 -0.4703 26396TIP3 H244294 11.047 11.169 3.649 0.1723 2.6193 -0.0968 26397TIP3 OH244295 0.128 4.062 11.485 -0.1632 -0.0348 0.1168 26397TIP3 H144296 0.208 4.009 11.484 1.1882 1.8792 0.2837 26397TIP3 H244297 0.147 4.132 11.547 -2.3165 0.0430 0.7628 26398TIP3 OH244298 7.056 3.601 13.976 -0.5294 -0.0580 0.1053 26398TIP3 H144299 7.030 3.606 13.884 0.3456 -0.0750 -0.1592 26398TIP3 H244300 7.135 3.656 13.981 1.4545 -2.6960 0.0545 26399TIP3 OH244301 9.085 0.074 9.711 -0.1666 -0.0378 0.3951 26399TIP3 H144302 9.065 0.167 9.708 -2.1738 -0.4504 -0.4991 26399TIP3 H244303 9.100 0.056 9.804 1.8648 1.4306 0.4143 26400TIP3 OH244304 11.422 11.644 13.719 -0.5145 0.0828 -0.8128 26400TIP3 H144305 11.436 11.733 13.749 -0.8967 0.2163 -1.0185 26400TIP3 H244306 11.349 11.612 13.771 -1.5431 0.5040 -1.9403 26401TIP3 OH244307 0.545 2.136 12.339 -0.2111 0.3202 0.1771 26401TIP3 H144308 0.580 2.119 12.251 -2.7376 2.3971 -1.3829 26401TIP3 H244309 0.555 2.053 12.385 0.8608 -0.9819 -2.1963 26402TIP3 OH244310 7.709 2.946 9.105 0.4516 -0.0991 -0.2989 26402TIP3 H144311 7.629 2.914 9.062 1.0784 0.4180 -1.8913 26402TIP3 H244312 7.780 2.908 9.054 1.2177 1.1928 -0.2067 26403TIP3 OH244313 3.415 2.511 4.683 0.4159 -0.1189 -0.3612 26403TIP3 H144314 3.407 2.535 4.775 0.7126 1.5246 -0.7184 26403TIP3 H244315 3.467 2.431 4.683 1.8835 0.7689 0.8417 26404TIP3 OH244316 12.066 4.744 4.093 0.7094 -0.2159 -0.3983 26404TIP3 H144317 12.125 4.800 4.042 -0.8546 0.2606 -1.7648 26404TIP3 H244318 12.017 4.695 4.028 -0.5136 -0.4941 0.6932 26405TIP3 OH244319 12.006 3.006 2.991 0.0306 -0.1850 0.4992 26405TIP3 H144320 11.962 2.933 3.033 0.6308 -1.6616 -1.2718 26405TIP3 H244321 12.083 3.023 3.045 2.3302 -3.8857 -1.2327 26406TIP3 OH244322 7.778 6.350 0.408 -0.3225 0.3287 0.4282 26406TIP3 H144323 7.786 6.258 0.383 -1.9551 0.7178 -1.8019 26406TIP3 H244324 7.869 6.383 0.409 0.0801 -0.3560 -2.8543 26407TIP3 OH244325 1.081 8.127 11.898 -0.4895 -0.5789 -0.7170 26407TIP3 H144326 1.145 8.134 11.827 -0.6689 -2.6783 -1.1256 26407TIP3 H244327 0.998 8.112 11.854 -0.5229 -2.4446 -0.0742 26408TIP3 OH244328 2.588 7.428 13.776 -0.0483 -0.1135 -0.0975 26408TIP3 H144329 2.574 7.422 13.682 -0.5960 -0.0041 -0.0260 26408TIP3 H244330 2.666 7.483 13.785 -1.1286 1.5588 -0.4535 26409TIP3 OH244331 10.693 9.060 1.653 0.8548 0.6412 0.0716 26409TIP3 H144332 10.786 9.038 1.643 1.4003 2.7220 0.0914 26409TIP3 H244333 10.679 9.063 1.748 -0.3697 -3.7011 0.2401 26410TIP3 OH244334 9.214 7.964 1.301 -0.4437 -0.2427 -0.0838 26410TIP3 H144335 9.249 7.942 1.388 -3.3400 0.3729 1.3695 26410TIP3 H244336 9.211 8.060 1.301 -0.9581 -0.2571 -0.6521 26411TIP3 OH244337 8.115 7.461 1.955 0.1487 0.0812 -0.1370 26411TIP3 H144338 8.210 7.446 1.952 0.4725 1.6198 1.1455 26411TIP3 H244339 8.093 7.455 2.048 -0.5385 2.2131 -0.1105 26412TIP3 OH244340 9.707 10.667 11.535 -0.2125 0.2122 -0.3894 26412TIP3 H144341 9.743 10.604 11.598 0.7184 0.5477 -0.5663 26412TIP3 H244342 9.674 10.614 11.464 2.3491 -0.0795 -1.4862 26413TIP3 OH244343 6.938 0.107 1.758 0.0086 -0.3088 0.7720 26413TIP3 H144344 6.852 0.148 1.754 0.7816 1.3445 -0.9785 26413TIP3 H244345 6.945 0.058 1.676 0.7075 -0.4308 0.8968 26414TIP3 OH244346 3.235 0.126 10.737 0.0603 0.4192 -1.0108 26414TIP3 H144347 3.201 0.117 10.827 1.9722 0.2727 -0.2618 26414TIP3 H244348 3.160 0.106 10.681 -0.6606 -1.5380 0.5629 26415TIP3 OH244349 6.749 4.841 1.438 0.3689 -0.3319 -0.4485 26415TIP3 H144350 6.831 4.874 1.401 0.6286 -0.6326 -0.1484 26415TIP3 H244351 6.683 4.906 1.413 0.5340 -0.5165 -1.4341 26416TIP3 OH244352 4.671 2.488 2.660 -0.5179 -0.2256 0.8395 26416TIP3 H144353 4.624 2.556 2.708 -2.6185 0.7056 -2.2505 26416TIP3 H244354 4.606 2.451 2.600 1.9440 -0.9608 -1.5967 26417TIP3 OH244355 6.071 11.778 11.610 -0.1440 -0.0661 0.2604 26417TIP3 H144356 6.152 11.828 11.622 2.1710 -3.8896 2.9021 26417TIP3 H244357 6.002 11.844 11.608 2.8586 3.4562 -1.9827 26418TIP3 OH244358 6.489 3.843 0.660 0.3062 0.3295 -0.6374 26418TIP3 H144359 6.425 3.864 0.727 -1.4848 -1.4400 -1.6777 26418TIP3 H244360 6.559 3.797 0.707 -1.4455 -1.8941 -0.0222 26419TIP3 OH244361 6.002 9.282 4.741 0.1459 -0.0522 -0.2370 26419TIP3 H144362 6.072 9.219 4.758 -0.5243 -1.1221 -1.2998 26419TIP3 H244363 6.047 9.366 4.728 1.2214 -0.6944 -0.7447 26420TIP3 OH244364 9.791 7.864 9.053 -0.0245 0.5244 0.2648 26420TIP3 H144365 9.885 7.856 9.043 0.2980 2.9900 0.4926 26420TIP3 H244366 9.756 7.852 8.965 0.5864 0.4505 0.0283 26421TIP3 OH244367 1.756 10.284 9.604 -0.5048 0.0279 -0.5849 26421TIP3 H144368 1.816 10.352 9.571 -0.1313 0.3822 0.7721 26421TIP3 H244369 1.810 10.206 9.611 0.1117 0.5761 1.5411 26422TIP3 OH244370 6.458 5.610 10.806 -0.1449 0.1927 -0.3584 26422TIP3 H144371 6.485 5.700 10.788 -0.5032 0.3779 0.0173 26422TIP3 H244372 6.538 5.559 10.796 0.1919 0.6341 0.0305 26423TIP3 OH244373 8.520 3.384 11.570 -0.2207 0.1757 0.6353 26423TIP3 H144374 8.610 3.387 11.602 -0.3710 -0.9346 1.1955 26423TIP3 H244375 8.473 3.446 11.626 0.6172 2.6090 -1.1948 26424TIP3 OH244376 6.183 7.035 2.151 0.4584 -0.0064 -0.4833 26424TIP3 H144377 6.111 7.041 2.087 0.2637 1.5822 -0.1515 26424TIP3 H244378 6.141 7.053 2.235 1.5349 3.2925 -0.5051 26425TIP3 OH244379 1.975 6.255 4.785 0.3009 -0.8311 -0.6565 26425TIP3 H144380 2.013 6.325 4.838 -0.3848 -1.4751 0.7429 26425TIP3 H244381 1.976 6.289 4.696 4.3822 -0.8993 -0.7964 26426TIP3 OH244382 11.849 7.904 0.860 -0.5704 -0.4682 0.1940 26426TIP3 H144383 11.858 7.921 0.954 -0.4969 0.0135 0.1058 26426TIP3 H244384 11.827 7.990 0.823 -1.6930 -0.8661 -0.0874 26427TIP3 OH244385 11.155 5.008 9.035 0.2998 0.2498 0.3797 26427TIP3 H144386 11.076 5.062 9.037 0.8554 1.3294 -2.2960 26427TIP3 H244387 11.130 4.931 8.984 0.6154 -0.0603 0.6866 26428TIP3 OH244388 0.248 11.284 3.621 0.1843 -0.2300 -0.0218 26428TIP3 H144389 0.176 11.324 3.668 -1.0245 -2.6848 0.3895 26428TIP3 H244390 0.321 11.287 3.682 -0.5939 -0.9075 0.9707 26429TIP3 OH244391 0.727 4.791 11.693 0.1301 0.5795 -0.1359 26429TIP3 H144392 0.661 4.859 11.680 -1.6279 -0.6017 2.0139 26429TIP3 H244393 0.724 4.739 11.613 -2.0317 0.1958 0.1593 26430TIP3 OH244394 2.091 1.718 5.112 -0.5146 0.2810 -0.4401 26430TIP3 H144395 2.117 1.656 5.179 1.4680 -0.1973 -1.5786 26430TIP3 H244396 2.156 1.707 5.042 -1.2593 2.2384 -1.5216 26431TIP3 OH244397 10.182 2.757 11.846 0.2444 0.1181 -0.6498 26431TIP3 H144398 10.241 2.717 11.910 -0.7331 -0.5939 -0.1611 26431TIP3 H244399 10.182 2.696 11.772 -0.1571 -0.0672 -0.4973 26432TIP3 OH244400 3.423 3.517 10.849 -0.3193 0.2760 0.3364 26432TIP3 H144401 3.470 3.595 10.880 0.1753 0.0363 0.2107 26432TIP3 H244402 3.419 3.527 10.754 0.0397 -0.0016 0.2858 26433TIP3 OH244403 11.143 4.404 5.398 0.2414 -0.3550 -0.6064 26433TIP3 H144404 11.127 4.347 5.323 0.8984 -0.5441 -0.6092 26433TIP3 H244405 11.217 4.364 5.442 0.1795 0.0430 -0.1418 26434TIP3 OH244406 9.370 1.123 0.898 -0.4329 0.6294 0.1407 26434TIP3 H144407 9.334 1.035 0.912 -1.2084 0.8268 -0.5625 26434TIP3 H244408 9.413 1.144 0.981 -1.2815 0.0736 0.7425 26435TIP3 OH244409 10.615 12.101 2.234 -0.0862 -0.1392 0.7081 26435TIP3 H144410 10.572 12.079 2.316 -2.1410 -0.5894 -0.4275 26435TIP3 H244411 10.562 12.059 2.167 1.2147 0.6757 -0.9090 26436TIP3 OH244412 6.843 2.285 12.966 0.2090 -0.3288 0.6173 26436TIP3 H144413 6.804 2.207 12.925 -1.8605 2.0990 -2.4621 26436TIP3 H244414 6.783 2.308 13.036 -1.3179 0.5771 -0.9282 26437TIP3 OH244415 4.104 1.590 12.371 -0.5836 0.1978 -0.6702 26437TIP3 H144416 4.035 1.633 12.321 -1.4428 0.2470 0.5265 26437TIP3 H244417 4.185 1.629 12.338 -1.0986 0.0548 -2.1718 26438TIP3 OH244418 2.695 4.777 1.640 0.0180 -0.3753 0.2218 26438TIP3 H144419 2.628 4.814 1.698 0.1591 -0.2267 0.2907 26438TIP3 H244420 2.664 4.689 1.621 -0.6166 -0.0230 -0.4200 26439TIP3 OH244421 7.807 3.853 13.917 -0.7683 -0.5259 -0.2712 26439TIP3 H144422 7.770 3.836 14.003 -5.2233 -1.2434 -2.0325 26439TIP3 H244423 7.848 3.770 13.891 1.2949 -0.0739 1.3191 26440TIP3 OH244424 3.995 3.257 0.152 -0.2902 -1.0491 0.0034 26440TIP3 H144425 4.077 3.235 0.197 -1.4216 -2.6936 1.3778 26440TIP3 H244426 3.950 3.173 0.141 -1.0384 -0.4373 -2.3637 26441TIP3 OH244427 8.481 4.814 11.429 -0.0389 -0.0163 -0.1465 26441TIP3 H144428 8.459 4.879 11.496 0.1538 -0.2469 0.1444 26441TIP3 H244429 8.418 4.743 11.443 -0.1596 0.0448 -0.3736 26442TIP3 OH244430 7.425 4.286 0.625 0.6611 -0.6324 0.2616 26442TIP3 H144431 7.407 4.309 0.717 0.6429 -0.9177 0.3290 26442TIP3 H244432 7.463 4.366 0.588 -1.0262 0.1216 0.0279 26443TIP3 OH244433 9.188 7.372 12.793 -0.3402 -0.1734 0.0347 26443TIP3 H144434 9.115 7.339 12.845 -0.8930 -0.7060 -1.0461 26443TIP3 H244435 9.177 7.332 12.707 1.0935 -0.0808 -0.2291 26444TIP3 OH244436 6.743 5.231 0.806 0.4432 -0.6423 0.4472 26444TIP3 H144437 6.698 5.298 0.754 0.4051 -0.8523 0.2102 26444TIP3 H244438 6.732 5.151 0.756 1.2747 -0.6554 0.2861 26445TIP3 OH244439 1.714 1.894 13.545 -0.1746 0.5079 -0.1148 26445TIP3 H144440 1.623 1.922 13.553 -0.0837 0.7386 0.1468 26445TIP3 H244441 1.746 1.940 13.467 0.2257 1.8638 0.8155 26446TIP3 OH244442 0.425 0.569 2.329 0.0528 -0.3994 0.6517 26446TIP3 H144443 0.478 0.587 2.251 -0.5371 1.6648 0.6700 26446TIP3 H244444 0.405 0.475 2.323 2.7547 -1.0293 0.0768 26447TIP3 OH244445 6.269 11.794 9.774 0.5630 -0.6795 0.6621 26447TIP3 H144446 6.348 11.832 9.737 -0.4280 0.2276 -0.6106 26447TIP3 H244447 6.202 11.808 9.707 -0.4352 -2.4335 1.2117 26448TIP3 OH244448 11.511 8.236 8.915 -0.2138 -0.5307 -0.0936 26448TIP3 H144449 11.584 8.272 8.865 -1.3024 1.3426 -0.4271 26448TIP3 H244450 11.512 8.286 8.997 -0.4699 -1.2362 0.3416 26449TIP3 OH244451 2.410 8.355 0.402 0.7126 -0.4743 -0.1667 26449TIP3 H144452 2.370 8.320 0.482 -0.7542 -0.4464 -0.8427 26449TIP3 H244453 2.460 8.281 0.366 3.1103 0.0747 1.7654 26450TIP3 OH244454 5.301 8.648 13.573 0.3816 -0.4614 -0.5212 26450TIP3 H144455 5.252 8.650 13.655 -1.2554 -0.5396 -1.4613 26450TIP3 H244456 5.393 8.638 13.600 0.2166 2.0385 1.4052 26451TIP3 OH244457 6.746 11.565 10.544 0.2808 0.4292 0.2557 26451TIP3 H144458 6.769 11.480 10.507 -2.0298 -0.4765 0.7383 26451TIP3 H244459 6.715 11.616 10.469 -0.9611 -0.1676 0.3234 26452TIP3 OH244460 0.940 3.623 9.457 -0.0978 -0.0675 0.4619 26452TIP3 H144461 0.957 3.562 9.385 -1.7409 -0.7576 0.6148 26452TIP3 H244462 0.969 3.708 9.423 0.1067 -0.5551 -0.6345 26453TIP3 OH244463 1.997 1.403 0.162 0.0098 -0.1545 0.3574 26453TIP3 H144464 2.030 1.403 0.251 -0.4719 1.1103 0.5481 26453TIP3 H244465 2.066 1.445 0.110 0.3711 -1.0552 0.0920 26454TIP3 OH244466 0.761 5.997 12.785 -0.0696 0.3398 0.1824 26454TIP3 H144467 0.847 6.031 12.760 0.9881 -0.5586 2.3757 26454TIP3 H244468 0.718 5.979 12.701 2.5160 -0.7969 -1.0210 26455TIP3 OH244469 9.977 7.382 12.882 -0.8043 0.0016 -0.3968 26455TIP3 H144470 9.892 7.367 12.925 -1.0013 3.1396 0.5560 26455TIP3 H244471 9.955 7.410 12.793 -0.8348 1.0649 -0.0715 26456TIP3 OH244472 1.665 10.410 12.441 -0.1556 -0.8019 -1.3156 26456TIP3 H144473 1.698 10.433 12.354 2.1503 1.1045 -0.0508 26456TIP3 H244474 1.687 10.318 12.451 -0.8956 -1.1896 -2.8850 26457TIP3 OH244475 5.473 6.127 9.764 -0.1773 1.0982 0.1735 26457TIP3 H144476 5.545 6.185 9.739 -1.0412 2.3253 0.4066 26457TIP3 H244477 5.466 6.064 9.692 0.2112 1.8495 -0.5338 26458TIP3 OH244478 11.750 4.315 3.003 -0.0707 0.3283 -0.5511 26458TIP3 H144479 11.787 4.251 3.063 -0.9524 1.4204 1.2755 26458TIP3 H244480 11.736 4.268 2.921 -0.5323 -1.7583 0.6655 26459TIP3 OH244481 1.633 11.656 1.841 0.5589 1.0755 0.0591 26459TIP3 H144482 1.664 11.685 1.927 0.7214 -0.0369 0.3788 26459TIP3 H244483 1.712 11.630 1.794 0.2170 -1.1922 0.6635 26460TIP3 OH244484 4.735 8.028 2.874 -0.1225 0.3022 -0.2791 26460TIP3 H144485 4.691 8.104 2.837 -0.0815 0.3907 -0.1449 26460TIP3 H244486 4.813 8.017 2.820 -0.0335 0.4652 -0.1821 26461TIP3 OH244487 3.761 0.741 10.657 -0.2522 -0.2357 0.5160 26461TIP3 H144488 3.694 0.707 10.717 -2.5981 0.9591 -1.2570 26461TIP3 H244489 3.765 0.835 10.676 -1.9813 0.4135 -1.9090 26462TIP3 OH244490 2.145 4.685 10.495 0.1939 -0.1643 -0.2156 26462TIP3 H144491 2.132 4.778 10.476 1.7477 0.6892 2.3168 26462TIP3 H244492 2.062 4.643 10.472 -1.1055 2.1198 0.0181 26463TIP3 OH244493 0.754 0.605 0.019 0.1211 -0.0468 -0.6283 26463TIP3 H144494 0.733 0.574 0.107 0.2707 1.9818 0.1726 26463TIP3 H244495 0.849 0.615 0.019 0.5578 -3.0166 -2.1249 26464TIP3 OH244496 9.317 4.503 12.397 0.2702 0.0409 0.3082 26464TIP3 H144497 9.245 4.442 12.408 -0.1630 0.5978 0.6472 26464TIP3 H244498 9.375 4.486 12.471 1.3315 -1.4997 -0.8122 26465TIP3 OH244499 8.770 1.398 2.137 0.0626 -0.1942 -0.6452 26465TIP3 H144500 8.811 1.430 2.217 0.2891 0.0266 -0.8495 26465TIP3 H244501 8.785 1.467 2.073 -1.6139 0.4223 -0.4254 26466TIP3 OH244502 5.324 11.802 10.315 0.3256 0.0089 -0.5875 26466TIP3 H144503 5.360 11.714 10.301 -0.6740 -0.4991 -0.1075 26466TIP3 H244504 5.386 11.844 10.374 0.9084 -0.3034 -0.9646 26467TIP3 OH244505 1.247 6.163 10.108 -0.0827 0.6548 0.2384 26467TIP3 H144506 1.167 6.134 10.152 -1.0652 0.4358 -1.5887 26467TIP3 H244507 1.297 6.082 10.094 -1.7858 -0.0410 -2.8244 26468TIP3 OH244508 11.027 3.622 0.698 -0.1055 0.1597 0.1308 26468TIP3 H144509 11.092 3.656 0.759 -1.3230 0.5415 1.2799 26468TIP3 H244510 11.069 3.626 0.612 1.3325 0.4587 0.8171 26469TIP3 OH244511 6.107 4.161 9.674 -0.1846 -0.8812 -0.1628 26469TIP3 H144512 6.023 4.116 9.667 0.1247 -1.2637 -1.9336 26469TIP3 H244513 6.096 4.241 9.622 -0.2622 0.4277 1.7736 26470TIP3 OH244514 2.442 3.032 4.668 -0.3612 -0.2915 -0.2917 26470TIP3 H144515 2.365 3.002 4.621 -1.6051 1.7520 0.2930 26470TIP3 H244516 2.416 3.027 4.761 -0.4586 1.9190 -0.1503 26471TIP3 OH244517 10.147 9.951 0.162 0.6282 -0.3696 -0.6042 26471TIP3 H144518 10.062 9.910 0.177 0.6167 -0.6155 -1.3085 26471TIP3 H244519 10.174 9.984 0.248 0.1536 -0.9223 -0.2409 26472TIP3 OH244520 5.493 6.762 2.574 0.2526 -0.1172 0.1338 26472TIP3 H144521 5.562 6.697 2.563 -0.9483 -1.1631 -1.8481 26472TIP3 H244522 5.418 6.712 2.607 -0.0747 0.6881 0.6569 26473TIP3 OH244523 10.179 3.137 2.961 0.0849 0.0389 0.3991 26473TIP3 H144524 10.175 3.182 3.045 0.8629 -1.1378 1.0883 26473TIP3 H244525 10.233 3.195 2.906 -0.9745 1.1333 0.4639 26474TIP3 OH244526 0.996 1.874 11.345 0.5475 -0.7334 -0.0503 26474TIP3 H144527 0.973 1.786 11.375 1.3110 -0.6964 0.6823 26474TIP3 H244528 0.945 1.886 11.264 -0.5926 -1.3281 0.5461 26475TIP3 OH244529 9.156 1.768 12.951 -0.6553 -0.2060 0.4259 26475TIP3 H144530 9.151 1.685 12.903 -1.1436 0.1696 -0.1833 26475TIP3 H244531 9.115 1.832 12.893 1.1186 0.7929 0.1836 26476TIP3 OH244532 0.764 5.956 0.983 -0.3780 0.4499 -0.5535 26476TIP3 H144533 0.740 6.047 0.966 -1.7153 0.0218 -1.0932 26476TIP3 H244534 0.693 5.922 1.038 0.9245 0.1580 1.0344 26477TIP3 OH244535 4.204 0.400 2.355 0.0642 -0.2511 -0.2076 26477TIP3 H144536 4.166 0.322 2.394 1.3180 -1.5662 -1.4810 26477TIP3 H244537 4.128 0.453 2.330 -0.8358 -1.3053 0.1907 26478TIP3 OH244538 6.009 0.787 3.695 0.3145 0.0307 0.3123 26478TIP3 H144539 5.986 0.696 3.676 1.0733 -0.4231 1.4114 26478TIP3 H244540 5.962 0.806 3.776 0.7769 0.3598 0.5013 26479TIP3 OH244541 5.592 10.330 5.060 -1.3528 -0.1280 -0.1594 26479TIP3 H144542 5.531 10.275 5.108 -0.9074 -0.6136 -0.1419 26479TIP3 H244543 5.629 10.389 5.127 -3.0385 1.3415 -0.4515 26480TIP3 OH244544 8.871 6.137 4.327 -0.4363 -0.0738 -0.0358 26480TIP3 H144545 8.959 6.133 4.365 0.2775 0.2375 -1.5493 26480TIP3 H244546 8.812 6.144 4.402 0.4750 -4.1372 1.3505 26481TIP3 OH244547 2.855 0.002 10.018 -0.3938 -0.4525 0.0360 26481TIP3 H144548 2.915 0.064 9.977 0.3772 -1.3925 -0.2887 26481TIP3 H244549 2.892 12.248 10.105 -0.4363 -0.6636 0.0169 26482TIP3 OH244550 4.452 10.083 0.251 0.3549 -0.0753 -0.2925 26482TIP3 H144551 4.516 10.077 0.322 0.1012 1.0538 0.0468 26482TIP3 H244552 4.456 10.174 0.223 1.2870 -0.7325 -2.5443 26483TIP3 OH244553 4.189 2.683 1.667 0.2836 0.1392 0.2738 26483TIP3 H144554 4.115 2.665 1.725 -0.9565 0.0199 -1.2692 26483TIP3 H244555 4.229 2.598 1.652 -1.0093 -0.2865 -1.0695 26484TIP3 OH244556 1.608 8.182 9.517 0.8303 0.1796 0.3043 26484TIP3 H144557 1.588 8.276 9.508 3.1976 0.6474 -0.7717 26484TIP3 H244558 1.636 8.155 9.430 0.0824 -1.5910 0.5807 26485TIP3 OH244559 1.611 2.209 13.706 -0.2371 -0.5112 0.5279 26485TIP3 H144560 1.701 2.176 13.708 -0.1607 -0.3079 1.7210 26485TIP3 H244561 1.566 2.158 13.774 -1.1370 -0.9027 -0.3498 26486TIP3 OH244562 10.451 11.290 9.970 -0.0860 -0.7756 -0.1499 26486TIP3 H144563 10.437 11.233 10.046 -2.0605 1.4513 1.3023 26486TIP3 H244564 10.545 11.287 9.955 0.5936 -0.3686 3.2270 26487TIP3 OH244565 11.467 4.323 12.601 -0.2055 -0.2785 -0.5071 26487TIP3 H144566 11.444 4.349 12.512 -2.9687 0.1996 0.2708 26487TIP3 H244567 11.407 4.371 12.658 1.8769 -0.0816 1.7183 26488TIP3 OH244568 5.417 9.929 10.752 -0.3000 -0.0054 -0.3771 26488TIP3 H144569 5.357 10.000 10.777 2.0920 2.1290 -0.2140 26488TIP3 H244570 5.396 9.911 10.660 -0.9070 0.9779 -0.4482 26489TIP3 OH244571 4.716 0.811 11.664 -0.5337 0.0480 -0.0380 26489TIP3 H144572 4.751 0.726 11.636 1.8664 1.6010 -2.2419 26489TIP3 H244573 4.717 0.806 11.759 -1.2348 -2.6306 -0.0776 26490TIP3 OH244574 8.110 8.724 4.787 0.1401 0.6717 0.2740 26490TIP3 H144575 8.127 8.806 4.833 -1.2262 -0.2375 2.5399 26490TIP3 H244576 8.073 8.666 4.853 -1.0865 -1.0429 -1.7695 26491TIP3 OH244577 7.164 5.923 1.752 -0.7306 0.4761 0.5833 26491TIP3 H144578 7.182 5.998 1.695 -1.2082 -0.7091 -1.2306 26491TIP3 H244579 7.248 5.880 1.762 -0.8096 0.1352 -0.1077 26492TIP3 OH244580 7.259 6.707 14.174 -0.0386 -0.5918 0.1875 26492TIP3 H144581 7.226 6.617 14.166 0.3548 -0.7117 -0.1758 26492TIP3 H244582 7.183 6.759 14.198 -0.9499 -0.5493 -2.4446 26493TIP3 OH244583 7.804 4.255 13.587 0.5263 0.2204 0.4221 26493TIP3 H144584 7.862 4.272 13.513 -0.0091 -0.9177 -0.2903 26493TIP3 H244585 7.804 4.337 13.637 0.3614 1.2611 -1.2150 26494TIP3 OH244586 12.077 10.028 14.150 0.8771 0.1681 0.4402 26494TIP3 H144587 12.123 9.944 14.140 1.3907 0.2112 2.0879 26494TIP3 H244588 12.141 10.093 14.122 0.4641 0.0381 -0.8822 26495TIP3 OH244589 9.113 3.825 1.694 -0.0637 0.1268 -0.3519 26495TIP3 H144590 9.199 3.795 1.664 -0.1291 1.0496 -1.5068 26495TIP3 H244591 9.066 3.744 1.716 1.0888 -0.3860 0.3256 26496TIP3 OH244592 4.809 10.895 13.791 -0.1012 -0.0035 0.2467 26496TIP3 H144593 4.732 10.926 13.839 -0.9914 -1.6052 -0.1025 26496TIP3 H244594 4.775 10.835 13.725 1.4460 -0.9065 0.2080 26497TIP3 OH244595 11.921 2.445 10.348 0.4023 0.7505 -0.7599 26497TIP3 H144596 11.897 2.475 10.436 1.5804 -1.7199 0.5251 26497TIP3 H244597 11.844 2.461 10.295 -0.3508 2.3121 0.7185 26498TIP3 OH244598 0.089 6.052 9.056 0.1616 0.5376 0.3137 26498TIP3 H144599 0.088 6.147 9.065 0.7147 0.6919 -1.0135 26498TIP3 H244600 0.127 6.037 8.969 -0.2938 -0.8817 0.3432 26499TIP3 OH244601 8.402 2.114 9.288 0.5778 -0.7028 0.5070 26499TIP3 H144602 8.404 2.191 9.230 0.1088 -0.4774 0.7788 26499TIP3 H244603 8.433 2.148 9.372 -0.8214 -0.4993 0.9682 26500TIP3 OH244604 8.795 5.977 13.584 -0.6046 -0.3565 0.1904 26500TIP3 H144605 8.787 6.044 13.516 2.8027 -0.6218 -0.6908 26500TIP3 H244606 8.706 5.959 13.611 -1.9212 1.7655 -2.2575 26501TIP3 OH244607 11.209 9.958 1.987 -0.1275 -0.3134 -0.2352 26501TIP3 H144608 11.259 9.886 2.025 -0.1773 -0.4901 -0.5013 26501TIP3 H244609 11.125 9.955 2.032 -0.0729 -0.3161 -0.1306 26502TIP3 OH244610 4.215 2.118 0.530 0.8308 -0.4375 -0.0668 26502TIP3 H144611 4.199 2.146 0.621 2.5763 -0.0362 0.1603 26502TIP3 H244612 4.299 2.071 0.534 -0.2622 -2.6175 -1.0834 26503TIP3 OH244613 7.662 0.279 0.020 0.1181 -0.0448 -0.3832 26503TIP3 H144614 7.658 0.242 0.108 -1.9344 -1.1030 -0.8343 26503TIP3 H244615 7.705 0.211 14.201 -0.2132 -0.1807 -0.4883 26504TIP3 OH244616 5.625 11.776 12.161 0.6715 -0.1413 0.3671 26504TIP3 H144617 5.586 11.863 12.156 1.0968 0.0148 -0.3977 26504TIP3 H244618 5.551 11.715 12.153 0.5606 0.1451 -1.2309 26505TIP3 OH244619 9.449 0.380 2.024 -0.3351 -0.5076 -0.0279 26505TIP3 H144620 9.471 0.312 2.088 0.3588 -1.0771 -0.8566 26505TIP3 H244621 9.526 0.386 1.968 -1.3945 -0.8804 -1.5632 26506TIP3 OH244622 12.258 3.260 11.495 0.0943 -0.1505 0.2639 26506TIP3 H144623 12.244 3.187 11.435 2.7279 -0.5708 0.0715 26506TIP3 H244624 12.252 3.221 11.582 -2.4408 0.2310 0.3631 26507TIP3 OH244625 3.473 10.029 1.166 0.6362 0.5147 0.2499 26507TIP3 H144626 3.547 9.993 1.215 0.4830 -0.8321 -0.4552 26507TIP3 H244627 3.512 10.098 1.111 1.5145 -0.6500 -0.6381 26508TIP3 OH244628 9.718 11.009 12.922 0.4488 -0.0280 -0.0566 26508TIP3 H144629 9.714 11.091 12.873 0.5872 -0.7235 -1.2545 26508TIP3 H244630 9.810 10.982 12.917 -0.0990 -1.8004 -2.3413 26509TIP3 OH244631 0.344 10.039 2.358 0.1434 -0.0947 -0.3910 26509TIP3 H144632 0.362 10.024 2.265 -1.8089 -1.9473 -0.5637 26509TIP3 H244633 0.383 9.963 2.402 0.0857 0.1917 0.1594 26510TIP3 OH244634 7.745 1.657 0.488 -0.3984 0.8456 0.3971 26510TIP3 H144635 7.668 1.707 0.464 -0.7333 1.1766 2.0575 26510TIP3 H244636 7.756 1.672 0.582 0.4598 -0.8586 0.6157 26511TIP3 OH244637 2.150 8.322 12.255 0.4178 -0.0987 0.6362 26511TIP3 H144638 2.173 8.380 12.182 -2.9260 0.2312 -0.3439 26511TIP3 H244639 2.156 8.234 12.218 -0.0277 -0.0032 0.3201 26512TIP3 OH244640 1.006 1.177 12.661 -0.6692 -0.5257 0.1158 26512TIP3 H144641 1.034 1.251 12.607 0.0152 -0.1824 0.9252 26512TIP3 H244642 1.027 1.203 12.751 -4.1098 0.0468 0.9228 26513TIP3 OH244643 7.694 7.519 12.600 -0.1837 -0.5250 0.1190 26513TIP3 H144644 7.649 7.515 12.516 -1.5421 -0.6213 0.8103 26513TIP3 H244645 7.734 7.606 12.602 -3.1513 0.9660 0.7830 26514TIP3 OH244646 10.107 9.845 12.310 0.3780 -0.1207 -0.3909 26514TIP3 H144647 10.199 9.872 12.319 0.5909 -1.3795 2.1653 26514TIP3 H244648 10.113 9.755 12.277 0.0976 -0.3622 0.2117 26515TIP3 OH244649 4.452 1.733 10.200 -0.4597 -0.1238 0.1038 26515TIP3 H144650 4.498 1.652 10.220 0.1595 -0.1290 -1.2329 26515TIP3 H244651 4.390 1.708 10.131 -2.0301 0.0316 1.3897 26516TIP3 OH244652 10.818 0.355 10.100 -0.1124 -0.3220 -0.3317 26516TIP3 H144653 10.843 0.338 10.191 -0.3848 0.6470 -0.0694 26516TIP3 H244654 10.838 0.273 10.055 0.0636 -0.8047 0.5893 26517TIP3 OH244655 1.574 8.356 0.258 -0.2681 0.3007 -0.0038 26517TIP3 H144656 1.631 8.409 0.313 -1.4580 1.3028 0.3224 26517TIP3 H244657 1.488 8.362 0.301 -0.4169 -2.1196 0.2036 26518TIP3 OH244658 4.696 10.218 3.127 -0.0316 -0.3247 -0.2264 26518TIP3 H144659 4.750 10.267 3.065 -0.7503 0.5381 -0.1899 26518TIP3 H244660 4.712 10.260 3.211 -0.8668 0.0438 -0.2409 26519TIP3 OH244661 0.580 10.060 13.893 0.0334 0.1886 -0.4841 26519TIP3 H144662 0.576 10.005 13.971 0.9753 -0.7279 -1.0447 26519TIP3 H244663 0.510 10.029 13.837 -1.8784 2.0801 0.6989 26520TIP3 OH244664 3.935 6.870 13.078 -0.4881 0.1974 0.0031 26520TIP3 H144665 3.869 6.815 13.034 -1.3294 1.1670 0.0248 26520TIP3 H244666 4.013 6.863 13.022 -0.0059 -2.2871 0.8342 26521TIP3 OH244667 10.667 6.472 10.918 0.3295 -0.6522 -0.1918 26521TIP3 H144668 10.669 6.567 10.925 -3.8980 -0.3607 -0.2764 26521TIP3 H244669 10.727 6.441 10.986 -0.4030 2.0933 1.8838 26522TIP3 OH244670 6.491 7.484 10.865 0.0471 -0.7662 0.7953 26522TIP3 H144671 6.416 7.472 10.807 -1.1245 0.7671 1.9097 26522TIP3 H244672 6.566 7.454 10.813 -1.1095 -0.7199 -0.9942 26523TIP3 OH244673 6.460 3.748 2.491 0.2657 0.2477 -0.0396 26523TIP3 H144674 6.491 3.806 2.562 -1.1288 -0.7352 1.4498 26523TIP3 H244675 6.446 3.806 2.417 -0.1019 1.6589 1.0954 26524TIP3 OH244676 9.610 8.728 4.698 0.6101 0.0584 -0.3586 26524TIP3 H144677 9.663 8.795 4.655 -1.7210 0.1425 -3.5540 26524TIP3 H244678 9.524 8.735 4.655 -1.5170 -1.1870 3.2399 26525TIP3 OH244679 8.841 10.238 0.606 0.1695 -0.5183 0.3248 26525TIP3 H144680 8.818 10.153 0.644 0.5184 -0.0847 1.5562 26525TIP3 H244681 8.870 10.218 0.517 -1.6191 -1.4697 -0.0903 26526TIP3 OH244682 10.983 1.396 2.108 0.0018 -0.6212 0.2071 26526TIP3 H144683 11.067 1.432 2.081 -0.4366 -0.2476 -0.7137 26526TIP3 H244684 10.958 1.336 2.038 0.2117 -1.9128 1.2118 26527TIP3 OH244685 4.751 11.127 10.502 0.7919 -0.1896 0.7117 26527TIP3 H144686 4.790 11.133 10.589 -0.7934 -0.5423 1.4658 26527TIP3 H244687 4.824 11.147 10.442 1.3288 2.5768 2.1656 26528TIP3 OH244688 10.838 9.617 8.766 -0.9163 -0.1682 -0.4850 26528TIP3 H144689 10.781 9.691 8.787 -0.1346 -0.0854 1.5410 26528TIP3 H244690 10.819 9.552 8.833 1.0712 -0.2796 0.0208 26529TIP3 OH244691 7.883 6.456 9.499 -0.4996 -0.4717 -0.1013 26529TIP3 H144692 7.896 6.550 9.488 -3.2403 -0.0402 -0.5054 26529TIP3 H244693 7.829 6.448 9.578 -0.1149 -1.7217 0.0593 26530TIP3 OH244694 10.674 1.652 3.875 0.2332 -0.2264 0.0493 26530TIP3 H144695 10.715 1.695 3.950 3.0638 0.8338 -1.9379 26530TIP3 H244696 10.714 1.566 3.872 1.4267 0.3422 -1.1539 26531TIP3 OH244697 0.661 1.342 14.050 0.3953 0.1372 0.3216 26531TIP3 H144698 0.590 1.308 14.105 -2.4885 2.4401 -1.6408 26531TIP3 H244699 0.717 1.390 14.110 0.1841 -1.4905 1.9110 26532TIP3 OH244700 1.552 8.588 4.016 0.2017 0.2656 0.0608 26532TIP3 H144701 1.555 8.567 3.922 -0.7219 1.2987 -0.2130 26532TIP3 H244702 1.544 8.503 4.059 -1.8387 -0.0984 -0.9295 26533TIP3 OH244703 11.043 1.774 4.542 0.3003 -0.5054 0.2989 26533TIP3 H144704 11.099 1.718 4.595 0.8028 0.5835 0.9563 26533TIP3 H244705 11.006 1.836 4.604 -0.3122 -0.1547 -0.4001 26534TIP3 OH244706 6.286 10.743 4.081 -0.4261 -0.2289 -0.4568 26534TIP3 H144707 6.241 10.674 4.032 -0.1261 -1.3874 0.8394 26534TIP3 H244708 6.358 10.698 4.126 1.2365 1.3558 -1.4188 26535TIP3 OH244709 2.972 2.886 1.773 0.2060 0.6103 0.0263 26535TIP3 H144710 3.030 2.819 1.737 -0.5311 0.2223 -0.4610 26535TIP3 H244711 2.896 2.838 1.804 0.3050 1.0796 1.0221 26536TIP3 OH244712 1.347 4.549 13.038 0.4483 0.0431 0.1693 26536TIP3 H144713 1.262 4.573 13.076 0.0287 1.6700 -1.6384 26536TIP3 H244714 1.355 4.455 13.056 -1.0607 0.1265 1.6093 26537TIP3 OH244715 8.461 11.944 11.478 -0.0753 0.0928 -0.1139 26537TIP3 H144716 8.407 11.925 11.555 0.4357 -0.8671 0.0275 26537TIP3 H244717 8.499 12.030 11.496 1.2533 -0.7525 1.4596 26538TIP3 OH244718 9.792 4.683 9.776 -0.2104 -0.5538 0.5637 26538TIP3 H144719 9.876 4.661 9.818 0.6159 0.7864 -0.3037 26538TIP3 H244720 9.746 4.737 9.841 0.8869 1.1674 -0.0072 26539TIP3 OH244721 3.499 3.315 0.907 -0.1750 -0.3123 0.0338 26539TIP3 H144722 3.471 3.395 0.863 -1.0580 -1.9557 -2.6574 26539TIP3 H244723 3.574 3.285 0.856 0.5408 -0.9064 1.3830 26540TIP3 OH244724 5.546 2.577 12.709 -0.2254 0.0164 -0.4622 26540TIP3 H144725 5.584 2.495 12.743 0.0773 0.5125 0.4209 26540TIP3 H244726 5.508 2.552 12.625 2.5665 -0.4020 -1.7367 26541TIP3 OH244727 7.456 6.559 11.118 -0.2190 -0.3408 -0.0086 26541TIP3 H144728 7.423 6.601 11.197 0.0081 0.9642 -0.5783 26541TIP3 H244729 7.534 6.512 11.146 -0.0349 0.2676 0.5144 26542TIP3 OH244730 9.872 9.401 5.002 0.2854 -0.1481 -0.2299 26542TIP3 H144731 9.896 9.478 5.055 1.6157 -0.7022 -0.0037 26542TIP3 H244732 9.940 9.337 5.020 -0.3240 -1.0740 -1.1172 26543TIP3 OH244733 3.836 6.707 5.971 0.0900 0.1285 -0.3262 26543TIP3 H144734 3.911 6.674 5.921 0.1056 1.7231 -1.4500 26543TIP3 H244735 3.862 6.699 6.062 1.4044 0.1252 -0.6831 26544TIP3 OH244736 4.357 6.094 13.290 0.3635 -0.1335 -0.4843 26544TIP3 H144737 4.429 6.112 13.350 0.3322 -1.7594 0.0927 26544TIP3 H244738 4.399 6.082 13.205 0.6715 -0.0956 -0.3408 26545TIP3 OH244739 9.380 10.480 14.163 0.2747 -0.1361 -0.2103 26545TIP3 H144740 9.319 10.548 14.135 0.6310 -0.0796 -0.8564 26545TIP3 H244741 9.450 10.527 14.207 -0.2037 -0.2132 0.6719 26546TIP3 OH244742 7.559 3.465 9.228 -0.4556 0.2969 0.3349 26546TIP3 H144743 7.583 3.400 9.161 -3.0057 -0.0211 -0.3800 26546TIP3 H244744 7.632 3.463 9.290 1.4162 -0.3302 -1.7280 26547TIP3 OH244745 10.137 11.803 11.539 0.1328 0.0079 0.0717 26547TIP3 H144746 10.188 11.768 11.612 1.7615 0.3897 -0.8623 26547TIP3 H244747 10.088 11.876 11.577 0.9737 0.2167 0.7683 26548TIP3 OH244748 8.960 3.381 13.258 -0.0015 -0.3772 -0.2566 26548TIP3 H144749 8.916 3.316 13.204 0.6482 -0.7163 -0.3889 26548TIP3 H244750 8.962 3.460 13.204 -1.7301 0.0983 0.2991 26549TIP3 OH244751 3.544 9.657 9.181 -0.2362 0.5061 0.1298 26549TIP3 H144752 3.519 9.571 9.216 1.2519 0.0776 0.2056 26549TIP3 H244753 3.596 9.696 9.251 2.8026 -0.3574 -1.4686 26550TIP3 OH244754 1.676 2.858 2.735 0.4706 -0.3063 -0.4988 26550TIP3 H144755 1.764 2.860 2.772 -0.0554 -0.0700 0.7895 26550TIP3 H244756 1.648 2.767 2.744 -0.7838 0.2682 2.5600 26551TIP3 OH244757 2.575 1.208 0.883 -0.1196 -0.1593 -0.5115 26551TIP3 H144758 2.491 1.216 0.837 -0.7012 0.6726 0.6515 26551TIP3 H244759 2.596 1.114 0.878 -1.2947 -0.4404 -0.5189 26552TIP3 OH244760 6.091 5.250 13.379 0.2354 -0.0334 0.2735 26552TIP3 H144761 6.099 5.229 13.472 -1.0794 -2.1467 -0.0093 26552TIP3 H244762 6.024 5.190 13.347 -3.2396 4.0898 -1.0319 26553TIP3 OH244763 2.639 11.000 13.071 -0.5817 -0.5695 0.4565 26553TIP3 H144764 2.612 11.073 13.126 0.6093 0.8426 -0.7416 26553TIP3 H244765 2.698 11.039 13.006 -0.5706 -2.4492 -0.7557 26554TIP3 OH244766 1.019 8.003 4.372 -0.1368 -0.1212 -0.5878 26554TIP3 H144767 1.112 8.023 4.361 0.1510 -1.7374 -1.4854 26554TIP3 H244768 1.003 8.010 4.466 1.4943 -2.0826 -0.0961 26555TIP3 OH244769 10.592 3.699 1.346 -0.6711 -0.3672 0.2142 26555TIP3 H144770 10.579 3.790 1.374 0.2343 0.2917 -1.4064 26555TIP3 H244771 10.630 3.706 1.259 -0.3433 -2.3183 0.1668 26556TIP3 OH244772 6.783 11.617 0.273 0.2249 0.0961 -0.0406 26556TIP3 H144773 6.753 11.534 0.310 0.4173 0.3549 0.7172 26556TIP3 H244774 6.710 11.677 0.287 0.1261 0.0834 -0.4937 26557TIP3 OH244775 9.144 6.890 13.090 -0.1238 0.1315 -0.4583 26557TIP3 H144776 9.200 6.843 13.029 0.5914 -0.4227 0.5924 26557TIP3 H244777 9.080 6.825 13.121 0.6308 -0.0832 0.7084 26558TIP3 OH244778 5.535 6.774 0.926 0.1829 0.4010 0.2843 26558TIP3 H144779 5.542 6.804 0.835 0.9735 2.7769 1.0452 26558TIP3 H244780 5.442 6.757 0.938 -0.1033 1.1703 -0.6846 26559TIP3 OH244781 9.526 0.495 12.891 -0.2824 0.8591 -0.1340 26559TIP3 H144782 9.604 0.446 12.868 -0.1185 0.5328 1.0165 26559TIP3 H244783 9.462 0.474 12.823 0.3537 0.4503 -0.6093 26560TIP3 OH244784 8.368 11.528 3.741 0.0265 -0.1061 -0.0033 26560TIP3 H144785 8.392 11.441 3.773 -0.0966 0.1910 0.8998 26560TIP3 H244786 8.274 11.535 3.758 -0.1917 -0.2092 -1.0726 26561TIP3 OH244787 2.294 8.588 3.416 -0.0134 -0.0158 0.3192 26561TIP3 H144788 2.236 8.627 3.481 0.1107 -0.0973 0.4799 26561TIP3 H244789 2.252 8.505 3.393 0.4052 -0.4099 0.9669 26562TIP3 OH244790 0.999 1.392 10.118 0.4364 -0.1068 -0.0815 26562TIP3 H144791 1.003 1.456 10.047 2.3470 1.3824 1.2658 26562TIP3 H244792 1.088 1.390 10.153 -0.6187 -0.0310 2.8789 26563TIP3 OH244793 8.468 9.190 3.407 -0.0782 -0.3709 -0.2837 26563TIP3 H144794 8.491 9.235 3.488 0.5025 0.0186 -0.6599 26563TIP3 H244795 8.405 9.123 3.435 -0.0265 -0.1284 0.4592 26564TIP3 OH244796 4.395 6.105 3.595 -0.2337 0.1689 -0.1511 26564TIP3 H144797 4.401 6.161 3.672 -0.5269 0.3255 -0.2397 26564TIP3 H244798 4.479 6.059 3.592 -0.6622 -0.7075 0.9105 26565TIP3 OH244799 11.312 9.938 12.852 -0.0587 0.2354 0.5698 26565TIP3 H144800 11.252 9.961 12.780 0.1764 1.4744 0.7390 26565TIP3 H244801 11.257 9.938 12.930 -0.2442 -0.7647 0.4519 26566TIP3 OH244802 4.872 8.769 2.221 -0.3008 -0.0042 0.1113 26566TIP3 H144803 4.814 8.752 2.295 0.9321 -0.1452 1.0809 26566TIP3 H244804 4.943 8.822 2.257 -0.1867 0.8040 -1.2069 26567TIP3 OH244805 7.732 8.248 1.535 0.6644 0.3455 0.5583 26567TIP3 H144806 7.772 8.163 1.515 -1.5476 0.0895 -4.0246 26567TIP3 H244807 7.674 8.229 1.609 0.0182 -2.3166 -0.4853 26568TIP3 OH244808 7.444 7.346 1.881 0.1135 -0.5302 -0.2381 26568TIP3 H144809 7.490 7.324 1.962 1.3417 -0.0901 -0.7811 26568TIP3 H244810 7.424 7.439 1.888 1.4233 -0.1637 -0.9694 26569TIP3 OH244811 12.100 1.298 4.654 -0.2613 -0.3439 0.2987 26569TIP3 H144812 12.140 1.308 4.740 0.6165 -1.8425 0.1026 26569TIP3 H244813 12.033 1.230 4.666 0.7159 -1.4682 -0.4356 26570TIP3 OH244814 10.241 9.335 12.546 -0.6002 -0.7451 0.0776 26570TIP3 H144815 10.266 9.410 12.493 -1.0836 0.4781 1.5197 26570TIP3 H244816 10.146 9.330 12.536 -0.8465 0.1582 1.5887 26571TIP3 OH244817 2.837 2.528 13.215 -0.1214 -0.4051 0.0870 26571TIP3 H144818 2.820 2.605 13.160 3.8659 0.8691 0.2607 26571TIP3 H244819 2.849 2.457 13.153 0.0430 0.0414 -0.4026 26572TIP3 OH244820 7.836 8.093 5.004 0.3563 -0.0171 0.1992 26572TIP3 H144821 7.868 8.042 4.930 0.8287 -1.5635 1.4248 26572TIP3 H244822 7.913 8.136 5.039 -0.1901 2.5758 -1.4890 26573TIP3 OH244823 5.481 9.108 0.953 0.1995 -0.2273 -0.5218 26573TIP3 H144824 5.536 9.187 0.950 0.5715 -0.4279 0.4994 26573TIP3 H244825 5.421 9.124 1.026 -1.7954 0.4001 -2.2062 26574TIP3 OH244826 0.755 3.343 13.286 0.5151 0.7576 0.2068 26574TIP3 H144827 0.750 3.373 13.195 0.9953 0.2923 0.0189 26574TIP3 H244828 0.841 3.375 13.316 0.3560 0.9142 0.5033 26575TIP3 OH244829 6.523 7.555 13.505 -0.1582 -0.2975 0.0956 26575TIP3 H144830 6.515 7.500 13.582 0.5929 0.1548 0.5073 26575TIP3 H244831 6.438 7.547 13.461 -0.9849 0.2553 1.5163 26576TIP3 OH244832 6.789 4.448 0.468 0.6591 -0.3158 -0.0669 26576TIP3 H144833 6.794 4.486 0.555 -0.6473 -1.0455 0.3598 26576TIP3 H244834 6.745 4.514 0.415 0.7876 -0.1668 0.0126 26577TIP3 OH244835 1.089 2.331 1.424 0.8739 -0.3675 0.4499 26577TIP3 H144836 1.097 2.236 1.413 -0.0513 -0.4953 0.8007 26577TIP3 H244837 1.179 2.364 1.418 1.2812 -1.3424 0.9877 26578TIP3 OH244838 9.205 0.919 9.653 0.2094 0.3361 0.1766 26578TIP3 H144839 9.269 0.990 9.661 0.0492 0.3111 2.2352 26578TIP3 H244840 9.157 0.939 9.572 0.4465 2.3464 0.4791 26579TIP3 OH244841 6.400 6.052 0.832 -0.4785 -0.2472 0.2756 26579TIP3 H144842 6.379 6.127 0.776 -0.0713 -0.4322 -0.1383 26579TIP3 H244843 6.455 5.996 0.776 -1.6525 -1.3771 0.2024 26580TIP3 OH244844 2.354 11.600 3.013 -0.1479 -0.1093 -0.3103 26580TIP3 H144845 2.309 11.681 3.036 0.1442 -0.3992 1.4185 26580TIP3 H244846 2.442 11.610 3.047 0.0017 -1.0131 -0.3871 26581TIP3 OH244847 12.190 8.529 9.144 -0.0515 -0.1911 0.0792 26581TIP3 H144848 12.222 8.581 9.070 2.3461 -0.9498 0.5087 26581TIP3 H244849 12.194 8.439 9.113 1.4696 -0.5623 1.2567 26582TIP3 OH244850 2.910 10.030 14.066 0.4752 0.1527 -0.4503 26582TIP3 H144851 2.919 10.057 13.974 -1.0904 -0.7594 -0.9108 26582TIP3 H244852 2.819 10.052 14.089 0.8525 0.3935 0.9079 26583TIP3 OH244853 9.530 8.538 12.502 -0.3480 0.1793 0.7824 26583TIP3 H144854 9.463 8.479 12.469 -0.4401 1.1858 -0.9721 26583TIP3 H244855 9.543 8.512 12.593 -0.9329 -1.9896 0.2903 26584TIP3 OH244856 12.101 1.642 9.691 -0.8817 -0.2322 -0.0554 26584TIP3 H144857 12.108 1.690 9.608 -1.9032 0.5135 0.2668 26584TIP3 H244858 12.061 1.558 9.667 -1.1790 -0.0170 -0.3192 26585TIP3 OH244859 11.177 5.166 11.518 0.1157 -0.3777 0.3238 26585TIP3 H144860 11.184 5.079 11.478 0.1547 -0.9592 1.5751 26585TIP3 H244861 11.176 5.150 11.612 -1.3546 0.8806 0.5560 26586TIP3 OH244862 8.506 2.904 2.030 0.4159 0.2327 0.1918 26586TIP3 H144863 8.556 2.983 2.006 -1.2291 1.1727 -0.3255 26586TIP3 H244864 8.451 2.932 2.103 -0.2882 -0.3849 -0.0898 26587TIP3 OH244865 11.465 5.061 2.443 -0.1473 -0.0645 0.3410 26587TIP3 H144866 11.409 5.037 2.517 -1.2647 1.2383 -0.0288 26587TIP3 H244867 11.467 4.983 2.388 -0.6894 -0.4959 0.9127 26588TIP3 OH244868 10.291 9.139 13.460 -0.3590 -0.3096 0.0709 26588TIP3 H144869 10.204 9.153 13.498 -0.2232 0.0741 0.2385 26588TIP3 H244870 10.343 9.106 13.533 -0.7717 -2.1322 -0.3980 26589TIP3 OH244871 0.206 3.182 12.801 0.2943 -0.4007 -0.5165 26589TIP3 H144872 0.212 3.087 12.815 -0.5150 -0.4301 -0.3006 26589TIP3 H244873 0.158 3.191 12.719 -1.3306 -0.1886 0.4042 26590TIP3 OH244874 10.369 8.832 13.686 -0.7885 -0.0173 -0.2980 26590TIP3 H144875 10.289 8.885 13.691 -0.9831 -0.3056 -0.3164 26590TIP3 H244876 10.337 8.743 13.669 -0.4498 -0.0883 -0.5768 26591TIP3 OH244877 7.212 0.245 9.251 -0.7567 -0.1344 -0.5030 26591TIP3 H144878 7.269 0.300 9.198 0.8662 -1.2129 0.0478 26591TIP3 H244879 7.222 0.278 9.340 -2.0140 0.4742 -0.5618 26592TIP3 OH244880 2.840 1.928 3.470 0.4145 -0.4465 -0.3810 26592TIP3 H144881 2.836 2.023 3.462 0.3734 -0.3281 0.8642 26592TIP3 H244882 2.843 1.896 3.380 3.9672 0.8568 -0.8629 26593TIP3 OH244883 8.475 1.537 10.306 0.0642 -0.4444 0.0519 26593TIP3 H144884 8.464 1.442 10.295 -0.1598 -0.2625 -1.5525 26593TIP3 H244885 8.437 1.574 10.227 2.7347 0.8368 -0.7409 26594TIP3 OH244886 3.275 1.643 11.033 -0.0733 -0.2567 0.2826 26594TIP3 H144887 3.288 1.727 11.077 1.8346 0.1631 -0.9326 26594TIP3 H244888 3.250 1.666 10.944 -0.0289 -0.9886 0.0740 26595TIP3 OH244889 3.672 6.134 13.984 -0.0802 0.0238 0.1790 26595TIP3 H144890 3.618 6.211 14.003 0.8444 0.0251 3.3968 26595TIP3 H244891 3.748 6.170 13.938 -1.0474 0.5508 -1.0619 26596TIP3 OH244892 5.266 11.543 0.270 0.5165 -0.5275 -0.1071 26596TIP3 H144893 5.254 11.468 0.327 0.1679 0.3057 0.9462 26596TIP3 H244894 5.361 11.549 0.257 0.6774 -0.2518 1.0727 26597TIP3 OH244895 3.808 12.023 2.690 -0.0727 -0.1113 -0.1134 26597TIP3 H144896 3.760 12.105 2.699 -0.0498 -0.1096 0.0022 26597TIP3 H244897 3.872 12.025 2.762 -0.4530 -0.4923 0.2368 26598TIP3 OH244898 1.647 2.061 1.542 -0.4564 -0.0814 -0.5338 26598TIP3 H144899 1.591 2.080 1.467 -0.6884 -1.7199 -0.8124 26598TIP3 H244900 1.625 1.971 1.566 2.4174 -0.9854 -0.9682 26599TIP3 OH244901 9.937 2.077 12.563 0.0775 -0.6945 -0.5443 26599TIP3 H144902 9.908 2.054 12.652 1.1697 0.1185 0.0452 26599TIP3 H244903 9.909 2.167 12.551 -0.2885 -0.8847 -1.1261 26600TIP3 OH244904 8.004 11.354 11.426 -0.2503 -0.3365 0.0812 26600TIP3 H144905 7.915 11.388 11.424 -0.5426 -1.0749 -0.8359 26600TIP3 H244906 8.060 11.430 11.441 -0.9407 0.3893 -0.9345 26601TIP3 OH244907 1.209 4.174 12.726 0.4946 -0.5536 0.3259 26601TIP3 H144908 1.116 4.197 12.726 1.1072 2.2586 0.8128 26601TIP3 H244909 1.246 4.220 12.801 2.4509 -0.8613 -0.3846 26602TIP3 OH244910 6.114 1.209 11.994 -0.7919 -0.3151 0.2410 26602TIP3 H144911 6.199 1.173 11.971 0.3157 0.9638 2.1203 26602TIP3 H244912 6.056 1.132 11.999 -0.0431 -1.1139 -1.9292 26603TIP3 OH244913 3.850 10.508 8.727 0.4260 -0.4549 0.5474 26603TIP3 H144914 3.800 10.427 8.723 2.8235 -1.9958 -2.1587 26603TIP3 H244915 3.928 10.485 8.777 1.2283 0.0864 -0.4264 26604TIP3 OH244916 9.380 3.598 9.347 -0.3693 -1.1947 -0.4407 26604TIP3 H144917 9.338 3.675 9.309 -0.5975 -0.5684 1.0053 26604TIP3 H244918 9.472 3.607 9.322 -0.2985 -0.1669 0.1153 26605TIP3 OH244919 8.600 10.835 0.850 -0.0882 -0.2758 0.0701 26605TIP3 H144920 8.645 10.788 0.779 1.6398 1.7846 -0.3007 26605TIP3 H244921 8.646 10.808 0.929 0.2684 0.0122 -0.0317 26606TIP3 OH244922 11.984 2.751 1.124 0.2772 0.3769 0.3129 26606TIP3 H144923 11.954 2.704 1.202 -1.0453 -0.6351 -0.7830 26606TIP3 H244924 12.071 2.715 1.107 -0.7378 -1.8118 -0.5591 26607TIP3 OH244925 8.175 1.229 0.577 -0.1113 0.0078 -0.5214 26607TIP3 H144926 8.088 1.200 0.603 1.4472 -1.9606 3.3357 26607TIP3 H244927 8.194 1.178 0.498 -2.3233 0.4961 -1.4650 26608TIP3 OH244928 4.176 2.603 13.055 -0.1043 -0.3182 0.2918 26608TIP3 H144929 4.144 2.648 13.133 -0.7822 -1.5376 0.7530 26608TIP3 H244930 4.096 2.571 13.012 0.1342 1.4696 -1.6627 26609TIP3 OH244931 8.690 7.021 11.608 0.5840 0.1657 0.4219 26609TIP3 H144932 8.768 7.071 11.631 1.3732 -0.7108 -0.2291 26609TIP3 H244933 8.649 7.071 11.537 2.9137 -1.3655 -2.2716 26610TIP3 OH244934 11.203 6.834 13.998 0.2587 -0.5164 -0.3056 26610TIP3 H144935 11.263 6.823 13.924 -1.2524 -0.2403 -1.6287 26610TIP3 H244936 11.260 6.847 14.074 1.8542 -0.0124 -1.5451 26611TIP3 OH244937 6.192 7.625 2.013 0.5802 -0.4093 -0.1479 26611TIP3 H144938 6.208 7.717 1.994 -1.4257 -0.2680 -1.4781 26611TIP3 H244939 6.136 7.626 2.091 2.2531 -0.6449 1.1117 26612TIP3 OH244940 6.015 6.279 10.577 -0.6244 0.4032 0.0863 26612TIP3 H144941 6.019 6.202 10.520 -0.7475 0.0422 0.5552 26612TIP3 H244942 6.031 6.244 10.665 -0.2696 0.9785 0.2527 26613TIP3 OH244943 10.727 6.541 12.338 1.0626 0.8271 -0.1292 26613TIP3 H144944 10.646 6.543 12.389 1.7146 -0.6746 1.0664 26613TIP3 H244945 10.772 6.461 12.368 2.3230 0.8590 -1.7815 26614TIP3 OH244946 3.661 11.792 1.486 0.0892 -0.6419 0.1281 26614TIP3 H144947 3.752 11.821 1.493 0.7771 -2.9762 1.8997 26614TIP3 H244948 3.666 11.707 1.442 -1.3516 -0.4101 -0.5471 26615TIP3 OH244949 2.893 11.184 12.007 -0.4034 0.0141 -0.1034 26615TIP3 H144950 2.824 11.134 11.965 -0.2095 -0.5973 0.2962 26615TIP3 H244951 2.878 11.172 12.101 -0.3898 0.7545 0.0020 26616TIP3 OH244952 8.986 3.801 3.830 0.6939 0.4839 -0.7157 26616TIP3 H144953 8.910 3.810 3.887 1.6325 -0.7047 0.8298 26616TIP3 H244954 8.949 3.784 3.743 -0.8457 -1.3339 0.2145 26617TIP3 OH244955 1.740 3.748 4.636 0.3431 0.0654 -0.1886 26617TIP3 H144956 1.833 3.739 4.615 0.4737 1.7253 -0.4355 26617TIP3 H244957 1.695 3.730 4.554 0.2195 -3.3306 0.4819 26618TIP3 OH244958 6.687 10.180 5.797 0.2383 -0.1553 0.0375 26618TIP3 H144959 6.661 10.272 5.799 0.2012 -0.0961 -1.7740 26618TIP3 H244960 6.666 10.147 5.885 0.7747 1.6843 0.8920 26619TIP3 OH244961 10.265 11.491 5.559 -0.4076 0.5141 0.2800 26619TIP3 H144962 10.189 11.454 5.514 0.5511 0.2958 -1.2399 26619TIP3 H244963 10.276 11.578 5.519 -0.0773 0.6866 0.7436 26620TIP3 OH244964 8.100 10.144 9.436 0.0412 -0.6177 0.2922 26620TIP3 H144965 8.032 10.086 9.403 -0.9017 0.4460 0.3009 26620TIP3 H244966 8.112 10.209 9.367 1.2515 -0.9440 0.1795 26621TIP3 OH244967 4.490 1.801 3.511 0.3673 0.3097 0.5676 26621TIP3 H144968 4.474 1.709 3.529 0.4914 0.1801 0.0394 26621TIP3 H244969 4.466 1.812 3.419 -0.6145 1.0362 0.8991 26622TIP3 OH244970 3.676 7.545 11.634 0.8364 0.4751 -0.2765 26622TIP3 H144971 3.665 7.637 11.608 -0.0943 -0.2214 -2.6225 26622TIP3 H244972 3.706 7.501 11.555 2.7546 -1.0343 1.2058 26623TIP3 OH244973 9.546 3.514 13.157 -0.1769 0.4011 0.1568 26623TIP3 H144974 9.479 3.496 13.091 -0.3570 2.9175 -0.4696 26623TIP3 H244975 9.511 3.476 13.237 -0.9409 -0.8945 -0.7431 26624TIP3 OH244976 8.171 3.266 12.602 -0.4820 0.0009 0.1971 26624TIP3 H144977 8.160 3.181 12.560 1.0282 0.4457 -1.1709 26624TIP3 H244978 8.253 3.300 12.568 -0.6042 1.6377 1.4004 26625TIP3 OH244979 9.184 3.198 13.867 -0.4120 0.1973 -0.3135 26625TIP3 H144980 9.158 3.107 13.883 3.2092 -1.2564 -1.6047 26625TIP3 H244981 9.195 3.203 13.772 -1.0100 2.2177 -0.3272 26626TIP3 OH244982 2.744 7.027 10.324 -0.2340 -0.1330 0.0596 26626TIP3 H144983 2.699 6.962 10.270 1.4420 -0.3133 -1.2342 26626TIP3 H244984 2.811 6.977 10.370 0.3369 0.4889 -0.0780 26627TIP3 OH244985 6.355 8.768 11.195 0.2534 -0.6963 0.8045 26627TIP3 H144986 6.310 8.756 11.111 -1.1020 -0.7467 1.5185 26627TIP3 H244987 6.290 8.808 11.252 1.6094 0.7091 1.4395 26628TIP3 OH244988 10.425 4.794 11.372 0.3848 0.0514 -0.2342 26628TIP3 H144989 10.396 4.704 11.379 1.1631 -0.4232 -2.2558 26628TIP3 H244990 10.420 4.814 11.278 1.7708 1.5506 -0.0482 26629TIP3 OH244991 3.709 5.333 9.395 -0.3622 -0.4458 -0.1240 26629TIP3 H144992 3.690 5.350 9.303 -2.2566 -0.3395 0.2442 26629TIP3 H244993 3.697 5.239 9.405 -0.4578 -0.4122 0.0763 26630TIP3 OH244994 8.314 3.970 14.233 -0.4348 -0.6602 0.2132 26630TIP3 H144995 8.273 3.904 14.177 -0.0197 -2.0339 1.4863 26630TIP3 H244996 8.311 3.933 0.088 0.4795 0.7044 0.8514 26631TIP3 OH244997 6.541 2.026 10.355 -0.1440 -0.4693 -0.1865 26631TIP3 H144998 6.619 2.061 10.398 1.1655 -2.5103 -0.7719 26631TIP3 H244999 6.469 2.049 10.413 1.1362 -0.2531 1.3727 26632TIP3 OH245000 9.410 4.311 2.422 0.4666 -0.1108 -0.1082 26632TIP3 H145001 9.326 4.342 2.456 0.8061 -0.5610 1.2127 26632TIP3 H245002 9.436 4.377 2.358 0.2513 1.3279 1.2334 26633TIP3 OH245003 5.945 0.924 11.720 -0.6508 -0.1855 0.2713 26633TIP3 H145004 6.028 0.899 11.679 -1.2338 -2.2077 0.1855 26633TIP3 H245005 5.898 0.841 11.730 -2.0579 0.7293 1.6712 26634TIP3 OH245006 5.727 6.947 3.017 -0.4570 -0.3997 0.2492 26634TIP3 H145007 5.683 7.004 2.954 -0.4362 -0.2840 0.3363 26634TIP3 H245008 5.678 6.865 3.015 -0.0741 -0.6228 -0.3787 26635TIP3 OH245009 3.186 0.830 13.174 -0.9004 0.5509 0.0081 26635TIP3 H145010 3.279 0.840 13.198 -0.8142 -0.1347 -0.0165 26635TIP3 H245011 3.142 0.903 13.218 -0.1790 1.6477 -1.0159 26636TIP3 OH245012 4.585 3.308 10.607 0.4026 0.1017 0.0474 26636TIP3 H145013 4.558 3.349 10.525 -0.1276 1.3023 0.7926 26636TIP3 H245014 4.504 3.279 10.647 0.7659 -1.6601 -0.4264 26637TIP3 OH245015 4.769 5.887 2.328 -1.1784 -0.2571 0.1824 26637TIP3 H145016 4.779 5.974 2.366 0.7078 0.5432 -1.9518 26637TIP3 H245017 4.787 5.827 2.401 1.7218 1.2030 0.7889 26638TIP3 OH245018 10.630 9.567 10.702 -0.3410 0.6753 0.0389 26638TIP3 H145019 10.566 9.638 10.704 -0.9430 0.1251 1.6297 26638TIP3 H245020 10.630 9.532 10.791 1.4339 -0.0104 -0.1850 26639TIP3 OH245021 2.298 10.313 10.853 -0.1501 0.3182 0.7901 26639TIP3 H145022 2.265 10.326 10.764 -1.9624 -1.2808 1.1814 26639TIP3 H245023 2.370 10.250 10.842 0.3952 0.9910 0.3618 26640TIP3 OH245024 8.378 5.435 10.267 0.5086 -0.2105 0.3113 26640TIP3 H145025 8.330 5.478 10.337 1.2531 -0.3325 0.9065 26640TIP3 H245026 8.470 5.436 10.296 0.9485 0.4541 -1.0233 26641TIP3 OH245027 2.360 5.173 1.751 0.4249 -0.1537 0.1054 26641TIP3 H145028 2.425 5.229 1.708 -1.4238 0.8098 -1.6035 26641TIP3 H245029 2.375 5.086 1.714 1.4639 -0.2027 0.6078 26642TIP3 OH245030 11.705 8.391 2.806 0.7121 -0.6962 0.1073 26642TIP3 H145031 11.750 8.448 2.744 0.4452 0.8288 1.2606 26642TIP3 H245032 11.766 8.318 2.821 1.8173 0.1594 -0.1081 26643TIP3 OH245033 9.173 11.957 13.581 0.6095 -0.1679 0.1750 26643TIP3 H145034 9.130 11.956 13.496 1.3549 -1.7451 -0.2267 26643TIP3 H245035 9.218 12.042 13.584 0.2252 0.0880 -0.8221 26644TIP3 OH245036 6.024 11.754 12.331 0.2041 -0.3389 -0.0275 26644TIP3 H145037 6.046 11.735 12.240 -0.4253 1.4384 -0.5954 26644TIP3 H245038 5.966 11.683 12.358 1.1701 -1.4025 -0.6711 26645TIP3 OH245039 9.166 4.567 2.189 0.3316 0.1059 -0.0546 26645TIP3 H145040 9.213 4.500 2.238 1.3255 1.0712 0.3546 26645TIP3 H245041 9.205 4.650 2.218 1.1798 0.7211 -2.6915 26646TIP3 OH245042 11.494 2.192 12.939 0.0245 -0.1046 0.7302 26646TIP3 H145043 11.459 2.281 12.938 -0.3378 -0.2511 -0.4852 26646TIP3 H245044 11.582 2.201 12.976 0.8048 1.0948 -1.2821 26647TIP3 OH245045 9.237 11.792 13.990 0.0143 -0.4040 0.3269 26647TIP3 H145046 9.325 11.804 14.026 0.7485 0.0701 -1.5253 26647TIP3 H245047 9.179 11.801 14.066 1.4512 0.8989 1.3394 26648TIP3 OH245048 11.846 6.377 12.988 -0.3206 -0.1685 -0.0268 26648TIP3 H145049 11.924 6.432 12.978 -0.8663 0.1123 -4.8011 26648TIP3 H245050 11.880 6.295 13.024 1.6536 0.8754 0.6965 26649TIP3 OH245051 9.124 7.892 1.688 0.5764 -0.1439 0.0263 26649TIP3 H145052 9.118 7.927 1.777 -0.6102 -2.9460 1.1653 26649TIP3 H245053 9.049 7.930 1.642 -0.3604 -0.6878 1.0517 26650TIP3 OH245054 9.682 11.965 13.368 -0.6099 0.1780 -0.5888 26650TIP3 H145055 9.679 11.885 13.315 -0.6378 -0.4536 0.3514 26650TIP3 H245056 9.680 11.935 13.458 0.4087 1.2048 -0.1953 26651TIP3 OH245057 3.777 10.773 4.082 -0.1391 -0.4709 0.2358 26651TIP3 H145058 3.715 10.718 4.035 1.4293 -1.4607 -0.7857 26651TIP3 H245059 3.838 10.711 4.122 -0.8434 0.3912 2.8362 26652TIP3 OH245060 10.531 7.658 2.933 -0.3891 -0.2105 0.3593 26652TIP3 H145061 10.507 7.576 2.890 -0.3625 -0.5092 0.9040 26652TIP3 H245062 10.532 7.637 3.026 -1.0305 0.5762 0.5579 26653TIP3 OH245063 0.318 1.764 5.111 -0.3849 0.5570 -0.4874 26653TIP3 H145064 0.306 1.805 5.025 -1.5467 -0.1214 -0.6615 26653TIP3 H245065 0.268 1.820 5.171 -1.0628 0.0327 -0.5509 26654TIP3 OH245066 9.116 11.579 1.016 0.5656 -0.0068 0.9327 26654TIP3 H145067 9.150 11.564 0.928 0.8878 0.8891 0.8916 26654TIP3 H245068 9.129 11.497 1.062 -0.4799 -0.8044 -0.1274 26655TIP3 OH245069 6.349 4.362 0.594 0.0388 0.4871 0.5744 26655TIP3 H145070 6.338 4.268 0.605 -1.5966 0.6003 0.1697 26655TIP3 H245071 6.328 4.378 0.502 -1.0848 1.3928 0.9529 26656TIP3 OH245072 2.681 9.461 1.310 -0.1055 0.1253 -0.5095 26656TIP3 H145073 2.698 9.436 1.401 -0.9055 -3.0975 -1.1058 26656TIP3 H245074 2.761 9.505 1.281 0.6913 -0.0318 1.3440 26657TIP3 OH245075 4.982 7.385 1.299 -0.7183 0.2426 0.3218 26657TIP3 H145076 4.983 7.294 1.328 0.7955 0.1107 -0.0190 26657TIP3 H245077 4.970 7.380 1.204 -0.4433 0.3764 0.2775 26658TIP3 OH245078 7.888 1.200 1.980 0.0822 -0.0552 -0.1116 26658TIP3 H145079 7.921 1.120 1.939 0.2524 0.6948 -1.5319 26658TIP3 H245080 7.967 1.252 1.998 0.0301 -0.4816 1.4709 26659TIP3 OH245081 8.351 5.469 12.102 0.9861 -0.4981 0.0787 26659TIP3 H145082 8.389 5.398 12.153 0.4562 -0.6171 0.3126 26659TIP3 H245083 8.370 5.548 12.153 -0.6603 -0.7419 1.1566 26660TIP3 OH245084 1.280 9.975 14.224 -0.7628 0.2281 -0.0980 26660TIP3 H145085 1.340 10.021 0.049 -1.2057 1.8392 -0.8599 26660TIP3 H245086 1.277 9.886 0.026 -0.5383 0.9675 1.9778 26661TIP3 OH245087 8.730 1.620 10.044 -0.1192 0.5336 -0.2268 26661TIP3 H145088 8.809 1.609 9.991 -0.3180 2.7703 -1.1002 26661TIP3 H245089 8.666 1.559 10.005 0.7169 -0.2459 -0.4202 26662TIP3 OH245090 2.488 2.252 1.673 0.7257 -0.6514 0.0030 26662TIP3 H145091 2.402 2.292 1.692 0.2925 -1.5917 0.0595 26662TIP3 H245092 2.543 2.281 1.746 0.2472 -0.6583 0.3777 26663TIP3 OH245093 10.910 6.436 11.044 0.3937 0.1606 0.2544 26663TIP3 H145094 10.948 6.349 11.055 0.1952 -0.0492 -0.6253 26663TIP3 H245095 10.941 6.485 11.120 -1.8939 -1.4875 2.3979 26664TIP3 OH245096 6.947 1.418 2.614 -0.4789 -0.5696 -0.5762 26664TIP3 H145097 6.897 1.488 2.656 -0.2997 1.3951 -3.3683 26664TIP3 H245098 6.898 1.338 2.635 -2.6606 0.8031 -0.0820 26665TIP3 OH245099 5.461 2.147 4.596 0.1518 0.1284 -0.4239 26665TIP3 H145100 5.437 2.064 4.637 1.0510 0.8286 1.6547 26665TIP3 H245101 5.543 2.128 4.551 -1.4583 -0.9591 -3.1460 26666TIP3 OH245102 8.010 11.694 12.776 0.4040 0.5203 0.9151 26666TIP3 H145103 8.048 11.608 12.760 -1.0845 -0.4010 2.0212 26666TIP3 H245104 8.044 11.749 12.705 1.7390 -0.8450 0.4395 26667TIP3 OH245105 0.969 7.330 13.079 0.0687 0.1706 -0.4381 26667TIP3 H145106 0.877 7.326 13.104 0.4205 0.1724 0.9115 26667TIP3 H245107 0.997 7.418 13.102 1.3840 -0.9617 2.9371 26668TIP3 OH245108 10.631 1.051 11.111 -0.4952 0.7192 0.3499 26668TIP3 H145109 10.679 1.050 11.028 0.0297 0.7474 0.6447 26668TIP3 H245110 10.583 1.134 11.110 -1.4604 0.1690 -0.4537 26669TIP3 OH245111 11.210 4.916 4.117 -0.1423 -0.4885 -0.4546 26669TIP3 H145112 11.252 4.996 4.084 0.5029 -1.0674 -1.0562 26669TIP3 H245113 11.250 4.901 4.203 -0.0612 -0.3272 -0.4645 26670TIP3 OH245114 10.104 0.547 4.138 -0.4480 0.0006 0.0779 26670TIP3 H145115 10.115 0.641 4.156 -0.0725 0.7953 -3.5979 26670TIP3 H245116 10.193 0.514 4.128 -0.6344 -0.2630 -0.7127 26671TIP3 OH245117 9.427 6.713 0.423 0.1851 -0.1266 -0.0522 26671TIP3 H145118 9.425 6.721 0.518 -0.9632 -0.4626 -0.0410 26671TIP3 H245119 9.347 6.755 0.393 -0.9369 -2.5087 -0.6492 26672TIP3 OH245120 4.617 5.286 5.076 0.8235 -0.3711 0.2243 26672TIP3 H145121 4.522 5.281 5.065 0.5995 0.7257 1.4955 26672TIP3 H245122 4.646 5.349 5.009 1.0542 -2.5962 -1.9349 26673TIP3 OH245123 3.916 4.360 0.990 -0.0652 -0.3571 0.5873 26673TIP3 H145124 3.858 4.399 0.924 0.1282 0.7682 1.0638 26673TIP3 H245125 3.997 4.342 0.943 -0.4753 -1.0817 0.1378 26674TIP3 OH245126 1.985 4.003 14.098 0.4912 -0.1784 0.2481 26674TIP3 H145127 2.048 3.952 14.047 -0.3121 -0.2721 -0.6658 26674TIP3 H245128 2.009 4.094 14.082 0.1448 -0.2011 -0.4511 26675TIP3 OH245129 1.131 3.267 3.803 0.2175 0.1135 -0.7202 26675TIP3 H145130 1.205 3.232 3.853 0.2899 0.1293 -0.8157 26675TIP3 H245131 1.160 3.353 3.773 -0.2290 0.5687 0.1207 26676TIP3 OH245132 11.226 0.201 0.222 0.0303 -0.3335 0.3600 26676TIP3 H145133 11.211 0.229 0.132 -0.2717 -1.0106 0.1894 26676TIP3 H245134 11.272 0.274 0.263 1.7271 -0.7022 -0.8015 26677TIP3 OH245135 2.222 1.398 2.648 0.1215 -0.1374 -0.1728 26677TIP3 H145136 2.211 1.493 2.642 0.3354 -0.1633 -1.0430 26677TIP3 H245137 2.298 1.386 2.705 -0.3087 0.1895 0.4882 26678TIP3 OH245138 1.781 3.718 3.236 0.1231 0.0261 0.4335 26678TIP3 H145139 1.861 3.757 3.273 0.9973 1.3856 -2.6143 26678TIP3 H245140 1.736 3.791 3.193 -0.4510 -1.5187 -1.7372 26679TIP3 OH245141 10.463 3.132 2.149 -0.3042 -0.0742 0.8631 26679TIP3 H145142 10.442 3.050 2.193 -0.6161 -1.1277 -1.1641 26679TIP3 H245143 10.530 3.172 2.205 -0.5488 -1.4155 2.1796 26680TIP3 OH245144 12.255 6.304 2.887 0.5653 -0.1976 0.5670 26680TIP3 H145145 0.019 6.220 2.849 0.1403 -0.7429 1.4378 26680TIP3 H245146 0.030 6.301 2.976 -0.5580 -0.0363 1.0514 26681TIP3 OH245147 5.570 7.589 3.540 0.7306 0.1629 0.1529 26681TIP3 H145148 5.576 7.566 3.447 0.5979 -0.9431 0.4104 26681TIP3 H245149 5.574 7.685 3.540 -0.9659 0.2857 -1.1189 26682TIP3 OH245150 11.847 12.045 2.058 0.1754 0.3174 -0.4100 26682TIP3 H145151 11.776 11.995 2.016 0.0310 0.5015 -0.3882 26682TIP3 H245152 11.832 12.034 2.152 0.5337 -0.1447 -0.4027 26683TIP3 OH245153 5.943 0.894 13.813 0.2090 -0.5081 0.1892 26683TIP3 H145154 6.015 0.833 13.829 1.3987 0.4492 -1.2276 26683TIP3 H245155 5.949 0.914 13.720 -0.0804 1.8315 0.6194 26684TIP3 OH245156 9.263 3.296 4.614 -0.0173 -0.5471 -0.1419 26684TIP3 H145157 9.270 3.389 4.593 -0.1016 -0.8868 -1.8965 26684TIP3 H245158 9.353 3.269 4.633 0.4588 -0.5770 -2.1298 26685TIP3 OH245159 8.334 3.697 3.094 0.2963 0.1753 0.4553 26685TIP3 H145160 8.353 3.765 3.029 0.5418 -0.8743 -0.6124 26685TIP3 H245161 8.377 3.728 3.173 1.1738 0.8468 -0.2522 26686TIP3 OH245162 5.473 8.289 13.697 0.1576 0.4379 -0.1032 26686TIP3 H145163 5.392 8.323 13.735 -0.5749 -0.6023 -0.6854 26686TIP3 H245164 5.447 8.251 13.613 1.0841 -0.6632 0.0755 26687TIP3 OH245165 12.159 4.769 12.042 0.1051 -0.2292 0.0290 26687TIP3 H145166 12.158 4.862 12.022 -1.6103 -0.2424 -0.0297 26687TIP3 H245167 12.106 4.760 12.121 -1.3901 -1.3680 -1.0530 26688TIP3 OH245168 1.562 5.817 12.934 0.3178 -0.2018 -0.2174 26688TIP3 H145169 1.479 5.786 12.971 -0.8961 1.6614 -1.1659 26688TIP3 H245170 1.592 5.745 12.879 -1.1821 -0.6118 -0.5676 26689TIP3 OH245171 9.030 5.179 11.412 -0.4326 -0.1867 -0.6433 26689TIP3 H145172 9.022 5.210 11.322 -1.8431 2.3265 0.2525 26689TIP3 H245173 8.940 5.167 11.442 -0.2263 2.2220 1.3597 26690TIP3 OH245174 2.072 0.622 1.371 0.4437 -0.2336 -0.1358 26690TIP3 H145175 2.043 0.663 1.452 2.5338 -0.0037 0.5735 26690TIP3 H245176 2.020 0.663 1.302 0.9661 2.0882 0.7630 26691TIP3 OH245177 8.221 0.152 2.450 -0.3637 0.3647 -0.3400 26691TIP3 H145178 8.167 0.093 2.503 1.4532 -0.7180 0.3751 26691TIP3 H245179 8.264 0.095 2.387 -1.3935 1.4619 -2.1178 26692TIP3 OH245180 1.751 2.994 12.211 0.4248 0.9575 -0.5674 26692TIP3 H145181 1.710 2.916 12.249 1.2873 0.2797 -1.0141 26692TIP3 H245182 1.817 2.961 12.150 0.9435 2.0323 -0.6269 26693TIP3 OH245183 6.473 1.199 4.177 -0.7836 0.1083 0.4138 26693TIP3 H145184 6.424 1.124 4.145 -1.6223 0.6753 0.3180 26693TIP3 H245185 6.557 1.195 4.130 -1.4795 0.1853 -0.8825 26694TIP3 OH245186 2.510 1.574 12.318 0.3622 -0.4931 0.5322 26694TIP3 H145187 2.471 1.613 12.396 -0.9210 -0.7223 0.0277 26694TIP3 H245188 2.477 1.484 12.317 0.1778 -0.4264 -0.3767 26695TIP3 OH245189 8.646 7.334 2.611 -0.0276 0.1663 -0.0939 26695TIP3 H145190 8.573 7.280 2.580 -2.0248 2.1546 0.8397 26695TIP3 H245191 8.639 7.331 2.706 -0.3725 2.1606 -0.0009 26696TIP3 OH245192 4.216 10.343 4.627 -0.0408 0.0861 -0.4736 26696TIP3 H145193 4.179 10.305 4.706 0.4040 -0.3109 -0.4523 26696TIP3 H245194 4.292 10.288 4.607 -1.1604 -0.9757 -2.2031 26697TIP3 OH245195 4.636 11.921 12.995 0.2444 -0.2290 0.3836 26697TIP3 H145196 4.704 11.887 12.936 -0.9701 -0.4133 -0.9895 26697TIP3 H245197 4.559 11.869 12.973 -0.8278 1.2565 0.5355 26698TIP3 OH245198 6.542 10.536 2.408 -0.6224 -0.6854 -1.2250 26698TIP3 H145199 6.522 10.626 2.437 0.9581 -0.5683 -0.3698 26698TIP3 H245200 6.468 10.512 2.353 -1.9892 0.4684 0.0133 26699TIP3 OH245201 4.903 9.823 11.097 0.1168 -0.9759 0.3421 26699TIP3 H145202 4.919 9.795 11.187 1.7194 -0.7118 0.1833 26699TIP3 H245203 4.923 9.746 11.043 -0.6402 -1.0751 0.1971 26700TIP3 OH245204 3.568 9.117 1.716 0.9032 0.6108 -0.4015 26700TIP3 H145205 3.652 9.087 1.752 -0.3697 1.8239 4.2525 26700TIP3 H245206 3.507 9.046 1.736 0.3763 0.6500 -1.7754 26701TIP3 OH245207 8.903 0.514 13.055 0.1329 -0.3910 0.8328 26701TIP3 H145208 8.896 0.595 13.105 -2.6416 0.1540 -0.2354 26701TIP3 H245209 8.812 0.492 13.032 1.0889 -1.3716 -2.6635 26702TIP3 OH245210 2.816 8.849 3.548 -0.6767 -0.2849 0.3549 26702TIP3 H145211 2.849 8.759 3.549 -1.0924 -0.5127 -1.6866 26702TIP3 H245212 2.724 8.841 3.526 -0.3154 0.6911 -1.7611 26703TIP3 OH245213 8.857 2.986 4.851 -0.3425 -0.4534 1.1277 26703TIP3 H145214 8.846 3.033 4.768 2.4351 -0.8979 0.4126 26703TIP3 H245215 8.779 3.008 4.901 -2.0794 -0.0802 -1.5387 26704TIP3 OH245216 10.873 0.582 12.591 -0.3177 0.7952 0.1148 26704TIP3 H145217 10.925 0.592 12.511 -0.7386 -2.3706 -0.6937 26704TIP3 H245218 10.928 0.620 12.660 1.3337 1.0213 -1.2481 26705TIP3 OH245219 2.793 6.907 12.016 -0.2705 0.4422 0.3937 26705TIP3 H145220 2.757 6.878 11.932 1.9078 1.7217 -1.0826 26705TIP3 H245221 2.876 6.860 12.025 -0.0956 0.9117 1.4542 26706TIP3 OH245222 4.379 2.756 3.023 -0.5892 -0.1465 0.2031 26706TIP3 H145223 4.332 2.796 2.949 0.9580 -2.0723 -1.9520 26706TIP3 H245224 4.329 2.677 3.043 -0.2879 -0.2970 0.3663 26707TIP3 OH245225 8.780 1.071 10.187 0.0070 -0.0732 0.6260 26707TIP3 H145226 8.800 0.994 10.134 0.9757 -1.2762 2.6460 26707TIP3 H245227 8.852 1.077 10.250 -0.8607 1.5644 1.5490 26708TIP3 OH245228 3.029 2.746 0.292 0.0747 0.3247 0.4378 26708TIP3 H145229 3.108 2.703 0.261 1.3062 2.1259 0.9091 26708TIP3 H245230 2.991 2.684 0.355 1.7522 -0.0837 1.0890 26709TIP3 OH245231 10.626 9.450 9.165 -0.0609 0.0419 -0.0612 26709TIP3 H145232 10.571 9.373 9.158 -0.5179 0.2204 1.1904 26709TIP3 H245233 10.590 9.499 9.240 3.0492 -0.9112 2.3069 26710TIP3 OH245234 9.033 2.338 12.296 0.2660 0.1637 0.1746 26710TIP3 H145235 9.033 2.248 12.329 0.8793 0.2146 0.3342 26710TIP3 H245236 8.944 2.370 12.312 -1.2232 -1.6495 -3.3629 26711TIP3 OH245237 2.695 10.522 11.840 -0.1483 0.1203 0.0933 26711TIP3 H145238 2.775 10.554 11.798 -1.1884 1.5752 -0.9102 26711TIP3 H245239 2.708 10.537 11.933 0.0376 2.1069 -0.2203 26712TIP3 OH245240 8.473 2.546 3.909 -0.3547 0.1092 0.8752 26712TIP3 H145241 8.402 2.574 3.852 0.1121 -0.1395 0.1577 26712TIP3 H245242 8.505 2.465 3.869 1.2325 0.9375 0.4134 26713TIP3 OH245243 4.743 5.095 4.627 0.0978 -0.4173 0.0601 26713TIP3 H145244 4.757 5.106 4.533 -1.0436 0.7789 0.0079 26713TIP3 H245245 4.787 5.012 4.648 1.0342 -0.3192 -1.3645 26714TIP3 OH245246 9.173 9.464 13.665 0.3281 0.1439 -0.1968 26714TIP3 H145247 9.130 9.427 13.588 1.2469 0.8664 -1.0868 26714TIP3 H245248 9.256 9.498 13.632 -1.1107 4.5738 0.1277 26715TIP3 OH245249 2.958 11.311 5.277 0.0027 -0.1294 0.2686 26715TIP3 H145250 2.869 11.288 5.300 -0.1644 -2.0577 -1.9430 26715TIP3 H245251 2.958 11.407 5.272 -2.2690 -0.1345 -0.8178 26716TIP3 OH245252 8.189 1.460 11.032 -0.0302 -0.0683 -0.3711 26716TIP3 H145253 8.172 1.406 10.954 1.2494 -1.7038 0.4111 26716TIP3 H245254 8.277 1.495 11.018 -0.3745 0.8252 -0.3140 26717TIP3 OH245255 9.554 2.033 4.821 -0.0256 -0.2145 -0.2026 26717TIP3 H145256 9.619 2.006 4.886 -0.2882 -1.5884 -0.4707 26717TIP3 H245257 9.524 2.119 4.851 -2.9373 -2.2609 3.7799 26718TIP3 OH245258 0.479 3.961 10.693 -0.1162 0.1569 0.1761 26718TIP3 H145259 0.466 3.950 10.599 -0.7200 0.0368 0.2692 26718TIP3 H245260 0.493 3.873 10.726 -1.2211 0.0463 0.3825 26719TIP3 OH245261 6.444 3.625 3.209 -0.0469 -0.3604 -0.8807 26719TIP3 H145262 6.499 3.695 3.175 0.1463 -0.0156 0.1077 26719TIP3 H245263 6.452 3.555 3.145 2.9000 -0.9794 -0.0026 26720TIP3 OH245264 5.560 3.214 9.914 0.2363 -0.4470 0.1172 26720TIP3 H145265 5.606 3.143 9.958 3.5972 1.0936 -0.5297 26720TIP3 H245266 5.591 3.293 9.958 -0.8925 0.7932 -1.2119 26721TIP3 OH245267 11.340 8.359 3.022 0.4561 -0.0344 0.1760 26721TIP3 H145268 11.373 8.271 3.041 -0.3664 -0.7053 -1.2759 26721TIP3 H245269 11.267 8.371 3.082 -1.4546 -1.6904 -1.6276 26722TIP3 OH245270 3.100 4.634 10.958 -0.2915 0.0816 0.0773 26722TIP3 H145271 3.077 4.639 11.051 0.6095 0.7974 0.2825 26722TIP3 H245272 3.163 4.563 10.953 -2.0401 -1.4980 -0.3902 26723TIP3 OH245273 4.534 8.313 11.734 -0.7407 -0.1604 0.1142 26723TIP3 H145274 4.449 8.289 11.696 -0.1741 -1.0455 -0.6316 26723TIP3 H245275 4.526 8.289 11.826 -1.9478 1.5203 0.4976 26724TIP3 OH245276 10.904 1.598 1.098 0.0038 0.1117 -0.1214 26724TIP3 H145277 10.851 1.618 1.021 0.9976 0.1378 -0.8084 26724TIP3 H245278 10.934 1.683 1.129 -0.3710 0.0990 0.2881 26725TIP3 OH245279 6.121 8.172 10.115 -0.2629 0.4472 0.6726 26725TIP3 H145280 6.115 8.107 10.046 -0.2095 -0.5223 1.5588 26725TIP3 H245281 6.103 8.124 10.196 -1.0641 1.6897 1.2757 26726TIP3 OH245282 1.263 7.262 9.297 -0.5269 -0.1190 0.4387 26726TIP3 H145283 1.273 7.344 9.346 -1.2084 0.2899 -0.0818 26726TIP3 H245284 1.269 7.288 9.205 -1.5333 -0.5218 0.2415 26727TIP3 OH245285 8.714 3.837 4.437 -0.1501 0.3756 -0.7676 26727TIP3 H145286 8.642 3.793 4.392 0.0349 -0.7090 -0.0479 26727TIP3 H245287 8.754 3.893 4.371 0.2188 -1.2846 -2.0100 26728TIP3 OH245288 6.176 8.094 13.364 -0.0704 -0.1533 0.2047 26728TIP3 H145289 6.191 8.076 13.272 0.1693 0.7063 0.0648 26728TIP3 H245290 6.263 8.094 13.404 -0.1160 0.1112 0.3087 26729TIP3 OH245291 2.070 7.915 2.844 -0.1392 -0.1709 0.4082 26729TIP3 H145292 2.089 7.956 2.928 -1.2585 0.5757 0.3192 26729TIP3 H245293 2.150 7.869 2.820 0.7641 1.0408 1.0513 26730TIP3 OH245294 7.385 4.104 4.225 0.1625 0.2572 -0.6196 26730TIP3 H145295 7.439 4.030 4.252 0.4171 0.2965 -1.0015 26730TIP3 H245296 7.300 4.066 4.203 0.4473 0.0104 -1.2999 26731TIP3 OH245297 4.099 8.988 3.079 -0.4521 0.2840 -0.1007 26731TIP3 H145298 4.175 9.037 3.112 -0.7551 0.1789 0.7610 26731TIP3 H245299 4.118 8.897 3.100 -0.5027 0.1704 -0.5274 26732TIP3 OH245300 11.000 0.606 8.627 -0.0824 -0.4936 -0.0715 26732TIP3 H145301 10.987 0.549 8.551 -1.3295 -0.2413 -0.0585 26732TIP3 H245302 11.089 0.639 8.616 -0.6823 0.6240 -2.1966 26733TIP3 OH245303 9.205 8.218 2.745 0.5833 0.3990 0.1151 26733TIP3 H145304 9.172 8.291 2.798 -1.2905 -0.2812 -0.0315 26733TIP3 H245305 9.155 8.142 2.776 1.8236 -0.6419 -0.3861 26734TIP3 OH245306 5.167 5.516 2.991 -0.1515 0.1540 0.4465 26734TIP3 H145307 5.080 5.477 3.000 -0.5884 1.2418 1.2149 26734TIP3 H245308 5.171 5.581 3.060 1.8839 -0.9154 1.4197 26735TIP3 OH245309 1.359 3.833 0.942 -0.4322 0.5384 -0.0224 26735TIP3 H145310 1.416 3.895 0.897 0.8140 -0.3799 0.2334 26735TIP3 H245311 1.344 3.871 1.029 -2.1716 1.9139 -0.8645 26736TIP3 OH245312 11.406 1.594 12.178 0.2354 -0.1694 -0.3687 26736TIP3 H145313 11.316 1.564 12.165 0.0459 -0.5814 1.5368 26736TIP3 H245314 11.399 1.689 12.183 0.4570 0.1177 -3.7310 26737TIP3 OH245315 9.079 1.313 11.103 -0.5625 0.0528 -0.1961 26737TIP3 H145316 8.988 1.289 11.118 -0.0914 -1.4757 0.3476 26737TIP3 H245317 9.093 1.391 11.156 -2.1231 1.6560 -1.9897 26738TIP3 OH245318 2.971 4.250 0.107 0.1704 -0.0292 -0.5089 26738TIP3 H145319 2.989 4.195 0.183 0.8394 -0.1663 -0.7658 26738TIP3 H245320 2.985 4.339 0.138 -1.3915 0.0541 0.0476 26739TIP3 OH245321 4.483 10.942 11.534 0.0271 -0.0763 -0.7159 26739TIP3 H145322 4.572 10.952 11.568 -0.2372 -0.5013 0.1035 26739TIP3 H245323 4.426 10.964 11.607 -0.5459 -0.8530 -0.9190 26740TIP3 OH245324 11.181 9.076 11.585 -0.1584 0.1736 0.3631 26740TIP3 H145325 11.121 9.042 11.651 0.8513 -0.4514 0.9923 26740TIP3 H245326 11.183 9.008 11.518 0.1244 0.0183 0.5260 26741TIP3 OH245327 7.060 9.400 10.586 0.1695 0.4054 0.1943 26741TIP3 H145328 7.087 9.475 10.638 0.2091 -0.6730 1.7995 26741TIP3 H245329 6.965 9.404 10.585 0.0573 -0.6355 2.0969 26742TIP3 OH245330 6.473 9.683 1.752 0.6780 0.2182 0.1507 26742TIP3 H145331 6.383 9.660 1.727 -0.3033 0.4127 3.0806 26742TIP3 H245332 6.509 9.603 1.788 1.3456 0.3797 -0.1534 26743TIP3 OH245333 11.034 11.104 14.232 -0.4049 -0.6586 0.3641 26743TIP3 H145334 10.999 11.063 14.153 0.5183 -0.2631 -0.2692 26743TIP3 H245335 11.073 11.186 14.201 -3.4888 1.5306 1.7831 26744TIP3 OH245336 4.883 10.088 10.186 -0.1086 0.0463 -1.1461 26744TIP3 H145337 4.917 10.027 10.251 -0.1306 2.5849 1.4557 26744TIP3 H245338 4.790 10.067 10.179 -0.3511 0.4396 0.5688 26745TIP3 OH245339 1.333 4.468 3.672 0.0159 -0.6074 0.2363 26745TIP3 H145340 1.237 4.468 3.665 0.0802 1.4278 -1.8358 26745TIP3 H245341 1.359 4.382 3.638 -1.0542 -0.9807 0.3223 26746TIP3 OH245342 6.465 11.458 2.253 0.0130 -0.0477 0.1019 26746TIP3 H145343 6.500 11.375 2.287 -1.4504 0.0447 1.9532 26746TIP3 H245344 6.412 11.493 2.324 -0.8986 1.5898 -1.3179 26747TIP3 OH245345 8.457 6.236 0.051 0.3538 0.5152 -0.4434 26747TIP3 H145346 8.472 6.319 0.007 -1.4686 0.1976 -1.7653 26747TIP3 H245347 8.518 6.175 0.009 1.9756 1.1868 0.7972 26748TIP3 OH245348 9.835 7.159 11.855 0.2755 -0.4191 -0.4528 26748TIP3 H145349 9.915 7.159 11.803 0.5357 -0.7814 -0.0587 26748TIP3 H245350 9.796 7.245 11.839 1.3360 0.2070 0.2617 26749TIP3 OH245351 2.265 1.499 1.949 0.3770 0.3852 -0.2364 26749TIP3 H145352 2.264 1.435 1.878 0.4106 0.7137 -0.5365 26749TIP3 H245353 2.173 1.508 1.975 0.2598 0.8960 -0.8161 26750TIP3 OH245354 11.821 3.221 12.165 0.4817 -0.2578 0.8162 26750TIP3 H145355 11.853 3.274 12.092 1.1218 0.7594 1.8045 26750TIP3 H245356 11.737 3.260 12.189 0.3054 -0.5460 0.6760 26751TIP3 OH245357 4.549 7.180 0.488 0.0760 -0.0600 0.6444 26751TIP3 H145358 4.614 7.137 0.432 -0.1767 1.9416 -1.2975 26751TIP3 H245359 4.551 7.129 0.569 3.0258 -0.9399 0.1558 26752TIP3 OH245360 9.985 9.569 5.161 0.3725 0.6300 -0.3515 26752TIP3 H145361 10.015 9.659 5.170 0.9048 0.2834 2.1371 26752TIP3 H245362 10.010 9.527 5.244 -1.2068 -1.4038 -0.8263 26753TIP3 OH245363 8.618 0.228 2.204 0.2189 0.1497 0.1016 26753TIP3 H145364 8.631 0.231 2.299 1.7666 -1.6653 0.0263 26753TIP3 H245365 8.705 0.207 2.169 0.1378 2.7042 -1.9106 26754TIP3 OH245366 6.516 11.777 10.033 0.0700 0.4239 -0.1486 26754TIP3 H145367 6.579 11.846 10.050 1.3532 -0.9060 0.7466 26754TIP3 H245368 6.561 11.718 9.972 -0.7003 -0.0457 -0.2871 26755TIP3 OH245369 0.691 4.500 1.698 -0.2710 0.2736 0.0591 26755TIP3 H145370 0.719 4.408 1.701 -1.7702 -0.2326 2.4983 26755TIP3 H245371 0.772 4.550 1.695 0.5929 -1.1094 -1.1251 26756TIP3 OH245372 2.791 8.308 12.642 -0.6314 0.0176 0.2465 26756TIP3 H145373 2.698 8.300 12.666 -0.5948 1.7533 1.0829 26756TIP3 H245374 2.790 8.320 12.548 -1.2836 0.4466 0.3037 26757TIP3 OH245375 3.885 8.762 3.738 -0.7310 0.6705 0.5548 26757TIP3 H145376 3.947 8.792 3.673 -1.3044 -0.5142 -0.5878 26757TIP3 H245377 3.917 8.675 3.764 -1.4688 0.3845 0.5359 26758TIP3 OH245378 10.184 5.815 10.598 0.1513 -0.0090 0.8044 26758TIP3 H145379 10.181 5.822 10.503 -1.1884 -0.7586 0.7758 26758TIP3 H245380 10.260 5.868 10.623 1.1263 -0.6034 -0.7415 26759TIP3 OH245381 12.134 4.416 0.733 -0.4913 0.3615 -0.1897 26759TIP3 H145382 12.129 4.321 0.720 1.0863 0.0347 1.2700 26759TIP3 H245383 12.166 4.449 0.649 -2.5557 -0.1735 -1.2524 26760TIP3 OH245384 0.898 10.925 2.306 -0.0797 0.4716 -0.0646 26760TIP3 H145385 0.972 10.872 2.279 0.2369 0.5611 0.5920 26760TIP3 H245386 0.934 10.982 2.375 -0.8297 0.2749 0.5003 26761TIP3 OH245387 8.240 12.216 4.367 -0.2993 -0.3511 0.8734 26761TIP3 H145388 8.305 12.149 4.344 1.0041 0.7208 1.2736 26761TIP3 H245389 8.277 12.260 4.443 -1.0904 0.8524 0.5912 26762TIP3 OH245390 11.706 5.018 4.513 -0.1606 0.5363 1.1625 26762TIP3 H145391 11.701 4.923 4.512 0.5393 0.4893 0.3434 26762TIP3 H245392 11.691 5.043 4.604 1.5801 -0.4903 1.7817 26763TIP3 OH245393 1.347 11.140 13.663 0.2677 -0.1183 0.1539 26763TIP3 H145394 1.258 11.145 13.698 0.8985 0.8546 1.7558 26763TIP3 H245395 1.402 11.175 13.733 1.9670 -1.0720 -0.6353 26764TIP3 OH245396 10.431 10.296 0.011 0.4080 0.0531 0.1601 26764TIP3 H145397 10.491 10.290 0.086 1.0702 0.2739 -0.3438 26764TIP3 H245398 10.432 10.209 14.206 -0.0325 -0.0950 0.4825 26765TIP3 OH245399 2.488 0.737 3.900 0.5998 0.1004 -0.9597 26765TIP3 H145400 2.568 0.698 3.933 -0.2190 -0.8709 -0.0366 26765TIP3 H245401 2.484 0.710 3.808 1.8347 1.0362 -1.3097 26766TIP3 OH245402 8.450 10.860 10.381 0.0698 0.8646 0.3515 26766TIP3 H145403 8.462 10.766 10.393 -2.3780 0.6424 1.7441 26766TIP3 H245404 8.532 10.899 10.409 0.7062 -0.7973 0.9042 26767TIP3 OH245405 0.240 1.342 1.406 -0.0787 -1.0502 0.2915 26767TIP3 H145406 0.163 1.378 1.360 0.1022 -1.0016 0.0254 26767TIP3 H245407 0.203 1.283 1.471 -0.3467 -0.9902 0.1964 26768TIP3 OH245408 9.474 4.908 2.628 0.2644 0.2527 0.2180 26768TIP3 H145409 9.413 4.872 2.563 2.2834 -2.8978 -0.1400 26768TIP3 H245410 9.485 4.999 2.602 -0.7298 -0.2930 -2.5174 26769TIP3 OH245411 0.391 7.924 13.859 -0.6512 0.1665 -0.2310 26769TIP3 H145412 0.398 7.855 13.793 0.5854 0.5663 -0.5504 26769TIP3 H245413 0.316 7.899 13.913 0.8688 -2.4397 0.8402 26770TIP3 OH245414 0.804 10.752 3.947 -0.2706 0.1153 0.3030 26770TIP3 H145415 0.729 10.759 3.887 0.8476 0.5701 -1.0887 26770TIP3 H245416 0.849 10.673 3.919 0.2521 0.3220 0.5582 26771TIP3 OH245417 1.247 11.613 13.022 -0.0799 -0.0720 0.2813 26771TIP3 H145418 1.310 11.677 13.054 0.1746 -0.1768 -0.0000 26771TIP3 H245419 1.226 11.559 13.098 0.1928 -0.0519 0.3720 26772TIP3 OH245420 10.250 9.627 9.634 -0.0294 -0.5245 0.3445 26772TIP3 H145421 10.202 9.691 9.582 0.4426 0.9264 1.6097 26772TIP3 H245422 10.331 9.672 9.658 0.7658 -1.9676 0.4552 26773TIP3 OH245423 2.601 5.300 13.760 -0.2790 0.3484 -0.2685 26773TIP3 H145424 2.638 5.213 13.742 -2.8344 -0.9734 0.3792 26773TIP3 H245425 2.550 5.321 13.681 -0.1558 0.9913 -0.1812 26774TIP3 OH245426 7.668 8.254 13.167 -0.3401 -0.2723 0.3882 26774TIP3 H145427 7.582 8.296 13.167 -0.0187 0.4791 2.1025 26774TIP3 H245428 7.729 8.324 13.191 0.8019 -0.7613 -0.9414 26775TIP3 OH245429 9.317 8.022 0.426 -0.5593 0.5339 0.3297 26775TIP3 H145430 9.380 7.975 0.480 -0.4735 0.4278 0.1398 26775TIP3 H245431 9.301 8.104 0.473 1.2724 1.4999 -0.6137 26776TIP3 OH245432 2.054 8.123 13.404 0.3212 -0.4186 -0.0189 26776TIP3 H145433 2.058 8.163 13.317 -1.7697 -0.4651 -0.1824 26776TIP3 H245434 2.111 8.177 13.458 0.4259 0.5622 -1.0771 26777TIP3 OH245435 11.429 8.984 4.351 0.0230 -0.1714 0.3028 26777TIP3 H145436 11.450 8.962 4.442 -0.9579 0.8021 0.7989 26777TIP3 H245437 11.439 9.079 4.346 0.6751 -0.2770 -0.7931 26778TIP3 OH245438 10.212 2.993 4.962 0.5316 -0.9143 -0.0336 26778TIP3 H145439 10.169 2.909 4.952 -1.9577 0.3752 -0.9917 26778TIP3 H245440 10.235 3.019 4.873 -0.5746 0.2803 -0.0023 26779TIP3 OH245441 9.555 7.291 4.925 -0.2266 -0.0213 -0.5977 26779TIP3 H145442 9.491 7.261 4.990 1.3738 -0.2170 0.9742 26779TIP3 H245443 9.595 7.211 4.892 0.5092 0.1567 -0.1613 26780TIP3 OH245444 0.097 6.040 0.664 0.1481 -0.6589 -0.1961 26780TIP3 H145445 0.076 6.062 0.755 1.8443 0.9709 -0.1449 26780TIP3 H245446 0.114 6.125 0.622 0.0463 -1.4289 -1.8703 26781TIP3 OH245447 3.339 2.322 10.371 0.4210 -0.3473 0.2391 26781TIP3 H145448 3.351 2.357 10.459 -1.0357 -0.7368 0.6311 26781TIP3 H245449 3.358 2.228 10.380 -0.4842 -0.5313 0.3358 26782TIP3 OH245450 9.330 4.770 11.173 0.4228 0.3124 0.3231 26782TIP3 H145451 9.351 4.718 11.251 -1.0138 -1.1705 -0.2307 26782TIP3 H245452 9.240 4.798 11.187 -0.4178 -1.2981 -1.4487 26783TIP3 OH245453 9.896 5.085 1.624 -0.1179 0.5706 -0.0972 26783TIP3 H145454 9.991 5.068 1.621 -0.0494 1.0171 -0.7932 26783TIP3 H245455 9.876 5.095 1.717 0.9472 2.7069 -0.0295 26784TIP3 OH245456 4.586 7.210 4.060 0.3714 0.4161 0.2975 26784TIP3 H145457 4.674 7.247 4.052 0.7360 -0.2672 0.9775 26784TIP3 H245458 4.574 7.159 3.980 0.1480 1.3816 -0.3070 26785TIP3 OH245459 4.410 7.786 2.472 0.0017 0.4171 0.2331 26785TIP3 H145460 4.428 7.728 2.546 -2.9052 -1.1719 -0.1800 26785TIP3 H245461 4.400 7.728 2.397 3.5309 2.0350 -1.7237 26786TIP3 OH245462 11.057 4.264 1.307 -0.3008 0.8087 0.1527 26786TIP3 H145463 10.983 4.222 1.350 0.7274 1.1253 2.3528 26786TIP3 H245464 11.079 4.205 1.235 -1.9629 0.1592 0.1254 26787TIP3 OH245465 1.906 1.777 3.451 -0.3103 0.0908 -0.2763 26787TIP3 H145466 1.937 1.771 3.542 -3.0549 0.9581 0.8022 26787TIP3 H245467 1.939 1.861 3.421 0.9497 -0.3712 -0.2729 26788TIP3 OH245468 11.603 9.264 1.065 -0.2337 -0.1859 0.1241 26788TIP3 H145469 11.631 9.355 1.060 0.0555 -0.3225 -0.9455 26788TIP3 H245470 11.675 9.218 1.109 -0.5145 0.1512 0.9425 26789TIP3 OH245471 4.332 1.439 9.813 0.3772 -0.7236 -0.0150 26789TIP3 H145472 4.425 1.436 9.790 0.5044 2.8100 -0.4503 26789TIP3 H245473 4.286 1.421 9.731 0.7085 -0.3280 -0.2911 26790TIP3 OH245474 11.337 4.235 2.175 -0.4954 -0.2991 0.2274 26790TIP3 H145475 11.380 4.171 2.117 1.4141 0.0944 1.1273 26790TIP3 H245476 11.373 4.215 2.262 -0.4865 1.4688 0.6528 26791TIP3 OH245477 4.192 11.110 10.366 -0.0924 -0.6915 -0.0003 26791TIP3 H145478 4.167 11.198 10.340 2.9771 0.1403 -0.5721 26791TIP3 H245479 4.190 11.112 10.462 -1.8664 -0.6636 -0.0051 26792TIP3 OH245480 2.590 3.613 13.529 -0.3558 0.8062 0.4790 26792TIP3 H145481 2.645 3.667 13.472 0.3126 0.0332 0.3783 26792TIP3 H245482 2.578 3.665 13.608 -0.4450 1.4610 0.0438 26793TIP3 OH245483 7.271 4.693 11.841 -0.3804 0.1866 -0.2091 26793TIP3 H145484 7.180 4.679 11.867 0.0122 -2.1239 0.1669 26793TIP3 H245485 7.308 4.745 11.911 -1.6534 2.2142 -0.9441 26794TIP3 OH245486 11.834 6.388 2.983 -0.0500 0.7499 -0.2831 26794TIP3 H145487 11.781 6.397 2.904 -0.9707 0.5234 0.3047 26794TIP3 H245488 11.785 6.328 3.039 1.3188 -0.3278 -0.1553 26795TIP3 OH245489 1.404 4.071 11.685 -0.5875 0.1136 -0.2013 26795TIP3 H145490 1.339 4.033 11.626 1.0194 -2.7980 -0.2789 26795TIP3 H245491 1.387 4.028 11.769 -0.5098 1.4597 0.5284 26796TIP3 OH245492 1.615 4.283 4.060 0.0624 -0.3186 -0.0229 26796TIP3 H145493 1.640 4.324 4.142 -0.9918 -1.4442 0.9047 26796TIP3 H245494 1.534 4.327 4.034 0.4963 0.1667 -0.5723 26797TIP3 OH245495 0.259 8.892 2.085 -0.2902 -0.3325 0.3470 26797TIP3 H145496 0.184 8.936 2.046 -1.1030 -1.2397 0.8180 26797TIP3 H245497 0.308 8.961 2.129 -1.1372 0.2035 0.4668 26798TIP3 OH245498 1.358 11.418 12.139 0.4533 -0.0032 -0.3970 26798TIP3 H145499 1.277 11.467 12.153 1.2179 1.4234 -0.7975 26798TIP3 H245500 1.414 11.443 12.213 0.4854 -1.1572 0.0059 26799TIP3 OH245501 9.440 3.257 13.048 0.5785 -0.0830 -0.2820 26799TIP3 H145502 9.402 3.169 13.048 -0.5916 0.2684 -3.7567 26799TIP3 H245503 9.365 3.316 13.054 1.2281 0.6895 0.4274 26800TIP3 OH245504 4.517 9.431 9.901 -0.0413 -0.1456 -0.3632 26800TIP3 H145505 4.438 9.483 9.891 -0.2926 -0.3896 0.2560 26800TIP3 H245506 4.578 9.466 9.836 -0.3131 0.7045 -0.1772 26801TIP3 OH245507 10.516 2.652 0.662 -0.0171 -0.0263 -0.1695 26801TIP3 H145508 10.555 2.736 0.638 -1.4157 0.5761 -0.4456 26801TIP3 H245509 10.499 2.659 0.756 0.4337 -0.2512 -0.0684 26802TIP3 OH245510 6.147 0.048 3.205 -0.1688 -0.1375 0.3785 26802TIP3 H145511 6.112 12.223 3.230 1.2142 -0.9716 -0.3943 26802TIP3 H245512 6.213 0.028 3.138 -0.3742 1.6084 -0.4004 26803TIP3 OH245513 10.938 3.333 2.476 0.1361 -0.2726 0.0733 26803TIP3 H145514 10.973 3.362 2.392 -1.6290 1.1608 -0.2437 26803TIP3 H245515 10.944 3.410 2.532 -2.0358 -0.0565 0.0992 26804TIP3 OH245516 5.378 4.351 10.036 0.1664 0.2461 -0.2256 26804TIP3 H145517 5.467 4.385 10.037 0.2621 -0.0053 0.5032 26804TIP3 H245518 5.362 4.327 9.945 0.6238 0.8558 -0.4721 26805TIP3 OH245519 5.916 8.909 1.448 0.0255 0.4785 0.5189 26805TIP3 H145520 5.834 8.933 1.405 -1.0226 1.0195 2.7280 26805TIP3 H245521 5.894 8.834 1.503 1.2337 0.0683 0.4721 26806TIP3 OH245522 9.978 8.907 4.387 0.7648 0.3610 -0.3749 26806TIP3 H145523 10.031 8.938 4.313 -0.1378 2.6219 -0.1496 26806TIP3 H245524 9.941 8.825 4.357 -0.7810 1.9123 -3.0896 26807TIP3 OH245525 4.976 0.564 13.977 -0.2598 -0.1596 -0.1726 26807TIP3 H145526 4.900 0.598 13.931 -0.0588 0.7169 0.1307 26807TIP3 H245527 4.949 0.478 14.008 -0.3374 -0.8975 -2.0977 26808TIP3 OH245528 5.148 7.071 10.408 0.2885 -0.0726 -0.8345 26808TIP3 H145529 5.104 7.041 10.488 -0.0903 1.9187 -0.2338 26808TIP3 H245530 5.203 7.143 10.438 1.1613 -0.1535 -2.1865 26809TIP3 OH245531 5.844 1.257 13.673 -0.1869 0.0224 -0.1109 26809TIP3 H145532 5.937 1.277 13.688 -0.4867 -0.3833 2.9892 26809TIP3 H245533 5.799 1.340 13.687 -0.4649 -0.2893 0.9322 26810TIP3 OH245534 3.527 8.711 11.441 0.1028 0.0105 0.8387 26810TIP3 H145535 3.582 8.730 11.516 -0.6966 -2.1525 2.0596 26810TIP3 H245536 3.542 8.618 11.423 -1.2660 -0.0128 -0.3750 26811TIP3 OH245537 11.361 0.930 10.788 -0.0493 0.0835 0.0269 26811TIP3 H145538 11.270 0.913 10.764 0.1264 -0.2343 -0.4236 26811TIP3 H245539 11.412 0.898 10.713 0.5171 -0.9878 0.8507 26812TIP3 OH245540 0.506 6.758 12.942 -0.7173 -0.2446 0.0566 26812TIP3 H145541 0.599 6.774 12.955 -0.5323 1.0287 -2.3522 26812TIP3 H245542 0.464 6.805 13.014 0.4169 1.2397 -0.1899 26813TIP3 OH245543 8.346 0.000 1.194 -0.9745 0.2961 -0.3322 26813TIP3 H145544 8.270 12.233 1.142 0.7577 -2.3370 -1.6277 26813TIP3 H245545 8.419 12.212 1.159 0.6429 -0.5232 3.6266 26814TIP3 OH245546 11.345 3.705 3.366 -0.3243 -0.2424 0.4372 26814TIP3 H145547 11.322 3.796 3.383 -0.0225 0.4714 -2.4389 26814TIP3 H245548 11.403 3.709 3.289 -1.4969 -2.9138 -0.7179 26815TIP3 OH245549 1.393 4.744 10.147 0.2453 0.2961 0.0396 26815TIP3 H145550 1.300 4.726 10.129 0.3694 0.1447 -0.4677 26815TIP3 H245551 1.393 4.784 10.234 -0.2701 0.0378 0.1646 26816TIP3 OH245552 8.410 11.260 3.789 0.5211 -0.2026 0.0695 26816TIP3 H145553 8.412 11.261 3.693 1.4667 0.2036 0.0863 26816TIP3 H245554 8.408 11.167 3.812 -0.8286 -0.2932 -0.3492 26817TIP3 OH245555 11.364 11.823 13.378 -0.0526 -0.0793 -0.2515 26817TIP3 H145556 11.303 11.806 13.306 1.6688 1.3454 -2.1677 26817TIP3 H245557 11.309 11.861 13.447 -1.3543 1.5584 -2.0682 26818TIP3 OH245558 4.173 1.206 12.435 -0.2240 -0.2093 -0.4286 26818TIP3 H145559 4.173 1.203 12.530 0.0941 -0.3073 -0.4294 26818TIP3 H245560 4.203 1.119 12.407 0.5706 0.1014 -0.5951 26819TIP3 OH245561 11.354 5.804 10.364 0.3602 -0.1510 -0.7863 26819TIP3 H145562 11.363 5.896 10.390 1.3217 -0.1073 -1.2401 26819TIP3 H245563 11.440 5.780 10.331 -0.6169 -0.3783 -3.3694 26820TIP3 OH245564 10.731 2.502 11.088 0.5390 -0.7028 -0.9693 26820TIP3 H145565 10.657 2.547 11.128 1.5766 0.3936 -0.2058 26820TIP3 H245566 10.710 2.500 10.994 0.7723 2.1316 -1.1673 26821TIP3 OH245567 6.420 12.078 1.480 -0.2654 0.2217 -0.2571 26821TIP3 H145568 6.450 12.129 1.405 0.4570 0.3764 0.1226 26821TIP3 H245569 6.439 11.987 1.458 -1.5820 0.0965 -0.9483 26822TIP3 OH245570 8.654 1.985 1.408 -0.3571 0.0089 0.2637 26822TIP3 H145571 8.667 2.020 1.497 -1.4383 0.2500 0.3440 26822TIP3 H245572 8.735 1.938 1.389 -0.1462 -0.1379 1.4203 26823TIP3 OH245573 9.779 5.609 12.865 0.1588 -0.3821 -0.2440 26823TIP3 H145574 9.764 5.517 12.840 1.0046 -0.0964 -1.8598 26823TIP3 H245575 9.828 5.647 12.792 -0.2271 1.3891 0.3724 26824TIP3 OH245576 5.239 7.702 12.559 0.4151 0.2252 -0.0952 26824TIP3 H145577 5.164 7.761 12.554 0.2852 0.0000 -0.9542 26824TIP3 H245578 5.237 7.668 12.649 -1.0647 -0.4846 -0.3649 26825TIP3 OH245579 11.974 8.559 12.451 0.1479 -0.6710 0.3111 26825TIP3 H145580 11.903 8.597 12.503 0.5891 -1.3692 1.4602 26825TIP3 H245581 12.053 8.597 12.487 0.3945 -0.0024 -0.8767 26826TIP3 OH245582 4.762 0.730 1.356 -0.4494 0.4051 -0.2604 26826TIP3 H145583 4.832 0.793 1.340 -0.0848 0.6577 1.9260 26826TIP3 H245584 4.682 0.779 1.342 -0.2246 0.3039 -2.1144 26827TIP3 OH245585 9.589 8.833 11.763 -0.0452 -0.6019 -0.4016 26827TIP3 H145586 9.613 8.891 11.836 2.2593 -2.4415 0.4401 26827TIP3 H245587 9.501 8.802 11.785 0.1439 -0.2144 1.0332 26828TIP3 OH245588 8.611 9.316 13.714 -0.3762 0.6693 0.1254 26828TIP3 H145589 8.531 9.363 13.690 0.4942 1.2122 -1.9251 26828TIP3 H245590 8.594 9.225 13.687 -0.5205 0.6663 0.2278 26829TIP3 OH245591 11.403 11.713 10.285 -0.0659 0.1350 -0.1639 26829TIP3 H145592 11.484 11.726 10.334 0.0407 -0.8793 -0.0494 26829TIP3 H245593 11.364 11.800 10.279 1.8022 0.9637 -1.6010 26830TIP3 OH245594 11.166 1.881 0.189 0.2190 0.0357 0.0760 26830TIP3 H145595 11.218 1.839 0.258 -0.0469 -2.7893 -1.2722 26830TIP3 H245596 11.076 1.856 0.210 -0.1601 1.3183 0.0555 26831TIP3 OH245597 3.397 5.796 5.087 -0.5659 0.1916 -0.9770 26831TIP3 H145598 3.386 5.785 5.181 0.0610 1.3733 -0.7478 26831TIP3 H245599 3.354 5.720 5.048 -2.6668 0.7054 0.1737 26832TIP3 OH245600 6.729 10.461 4.268 -0.2490 0.0250 0.3837 26832TIP3 H145601 6.818 10.434 4.247 0.2449 -0.1384 2.4455 26832TIP3 H245602 6.679 10.380 4.271 -0.9947 0.2611 -2.6852 26833TIP3 OH245603 7.486 6.470 0.168 0.1137 0.0552 -0.1501 26833TIP3 H145604 7.415 6.424 0.123 1.9260 -1.5726 -1.5127 26833TIP3 H245605 7.492 6.426 0.253 1.7434 -2.3641 -1.3885 26834TIP3 OH245606 6.991 0.058 9.107 0.4082 -0.5356 0.4924 26834TIP3 H145607 6.931 12.255 9.068 -1.1491 1.7055 -1.0612 26834TIP3 H245608 7.069 0.008 9.129 -1.3943 -3.2855 1.0788 26835TIP3 OH245609 10.542 4.674 10.026 0.0792 -0.2331 0.0242 26835TIP3 H145610 10.502 4.595 9.990 0.0092 -0.5086 0.6729 26835TIP3 H245611 10.550 4.655 10.120 0.0835 0.5234 0.1843 26836TIP3 OH245612 4.057 10.403 8.871 -0.6735 -0.2270 -0.1538 26836TIP3 H145613 4.109 10.386 8.792 0.9879 -0.4207 0.9380 26836TIP3 H245614 4.024 10.317 8.896 -1.2129 -0.1646 -0.6198 26837TIP3 OH245615 8.547 1.412 2.615 -0.0848 -0.4893 0.4062 26837TIP3 H145616 8.556 1.507 2.621 -0.3477 -0.4720 0.5259 26837TIP3 H245617 8.584 1.390 2.529 2.0989 -0.5511 1.3139 26838TIP3 OH245618 4.038 6.780 10.649 0.0514 -0.3755 0.5420 26838TIP3 H145619 4.063 6.864 10.689 1.7221 -0.6912 0.2333 26838TIP3 H245620 4.109 6.721 10.671 -1.3465 -1.8871 1.1761 26839TIP3 OH245621 8.929 8.161 5.038 -0.1696 -1.1223 -0.4180 26839TIP3 H145622 8.862 8.103 5.075 -0.7929 -1.1023 -1.4691 26839TIP3 H245623 8.910 8.162 4.944 0.4803 -0.0392 -0.5529 26840TIP3 OH245624 10.867 8.940 2.224 0.1289 0.0660 -0.2921 26840TIP3 H145625 10.936 8.992 2.183 1.3212 -0.0969 1.4323 26840TIP3 H245626 10.786 8.970 2.181 1.3101 -0.6415 -3.3014 26841TIP3 OH245627 12.183 8.229 10.154 -0.0188 0.3914 -0.2051 26841TIP3 H145628 12.136 8.242 10.236 -1.1096 -0.9171 -0.5974 26841TIP3 H245629 12.247 8.300 10.152 -1.4404 1.7642 0.7192 26842TIP3 OH245630 6.652 1.707 9.405 -0.8563 0.5978 -0.0827 26842TIP3 H145631 6.631 1.715 9.312 -1.7420 -2.0070 -0.1851 26842TIP3 H245632 6.572 1.672 9.445 0.6222 -1.9055 0.9523 26843TIP3 OH245633 6.540 3.834 12.216 -0.3985 -0.0441 0.2074 26843TIP3 H145634 6.560 3.922 12.247 0.2802 -0.1527 0.0930 26843TIP3 H245635 6.600 3.777 12.263 0.0501 -0.3034 -0.6565 26844TIP3 OH245636 6.435 4.831 2.527 -0.0279 -0.3100 0.0608 26844TIP3 H145637 6.403 4.876 2.449 0.4751 -0.9929 -0.5462 26844TIP3 H245638 6.365 4.842 2.591 -0.3221 0.5023 -0.3887 26845TIP3 OH245639 10.233 3.648 2.612 -0.5460 -0.4631 0.2660 26845TIP3 H145640 10.200 3.590 2.544 -1.8235 -0.7347 1.0803 26845TIP3 H245641 10.195 3.734 2.591 -0.0380 -0.3008 0.0121 26846TIP3 OH245642 8.378 6.761 11.770 -0.2117 -0.7787 0.7546 26846TIP3 H145643 8.423 6.845 11.773 -2.2542 0.3687 0.8404 26846TIP3 H245644 8.375 6.738 11.677 -1.0476 0.0750 0.5524 26847TIP3 OH245645 4.593 11.934 3.514 -0.1359 0.2361 -0.3975 26847TIP3 H145646 4.680 11.959 3.543 0.0079 -2.2785 1.6573 26847TIP3 H245647 4.535 11.999 3.554 0.5322 0.0019 0.9901 26848TIP3 OH245648 3.190 1.595 0.625 -0.1209 0.7419 0.0537 26848TIP3 H145649 3.255 1.665 0.630 -1.0681 1.7081 -0.6475 26848TIP3 H245650 3.139 1.603 0.705 1.0057 -0.4400 0.9219 26849TIP3 OH245651 10.296 2.705 9.691 -0.0851 -0.0573 0.3253 26849TIP3 H145652 10.343 2.664 9.619 0.1999 -1.2717 1.1690 26849TIP3 H245653 10.295 2.638 9.760 -1.7202 0.4866 0.8813 26850TIP3 OH245654 1.150 0.859 4.507 0.7303 -0.4822 -0.0647 26850TIP3 H145655 1.103 0.795 4.454 -0.2004 -0.3093 0.5313 26850TIP3 H245656 1.149 0.822 4.596 -1.8610 1.3795 0.7741 26851TIP3 OH245657 10.900 4.106 12.365 0.0219 0.3442 0.0793 26851TIP3 H145658 10.876 4.170 12.432 -0.1120 0.5989 -0.2070 26851TIP3 H245659 10.818 4.089 12.319 0.5668 2.1847 -1.7329 26852TIP3 OH245660 2.367 6.833 0.628 -0.5540 -0.5222 0.2328 26852TIP3 H145661 2.300 6.776 0.664 0.3460 -2.1086 -0.5023 26852TIP3 H245662 2.429 6.774 0.586 0.9841 0.9336 0.3496 26853TIP3 OH245663 6.336 1.114 2.176 -0.3715 -0.5219 -0.2393 26853TIP3 H145664 6.418 1.111 2.127 0.0357 -1.1198 0.4693 26853TIP3 H245665 6.298 1.027 2.164 -1.8590 0.2979 -2.1262 26854TIP3 OH245666 1.265 7.694 0.130 0.3817 0.0909 0.7886 26854TIP3 H145667 1.190 7.700 0.070 -0.7063 -1.7602 1.8805 26854TIP3 H245668 1.306 7.780 0.125 -2.9918 1.9376 1.6244 26855TIP3 OH245669 7.956 8.969 2.300 0.1778 0.1066 -0.0906 26855TIP3 H145670 7.882 8.909 2.312 -0.5530 0.9464 -0.3609 26855TIP3 H245671 7.977 8.963 2.207 -0.6544 1.1231 -0.3632 26856TIP3 OH245672 9.619 10.679 0.377 0.5183 0.1394 -0.1983 26856TIP3 H145673 9.681 10.628 0.324 -0.1736 -0.6220 -0.3072 26856TIP3 H245674 9.585 10.745 0.317 0.7415 0.1410 -0.3262 26857TIP3 OH245675 2.473 0.733 1.719 -0.1549 0.0375 -0.5068 26857TIP3 H145676 2.556 0.747 1.673 1.0908 0.1722 1.6629 26857TIP3 H245677 2.412 0.706 1.650 2.1161 -1.8549 -1.9365 26858TIP3 OH245678 7.297 7.274 4.786 0.0186 -0.0998 0.4868 26858TIP3 H145679 7.204 7.272 4.763 -0.2036 -2.6711 1.2541 26858TIP3 H245680 7.343 7.275 4.702 -0.6681 1.2941 0.1006 26859TIP3 OH245681 4.250 8.789 1.246 -0.7793 -0.5986 0.0367 26859TIP3 H145682 4.334 8.744 1.235 -1.1426 -1.1626 -0.4820 26859TIP3 H245683 4.274 8.877 1.274 0.0948 -0.0906 -2.1057 26860TIP3 OH245684 11.044 6.322 0.557 0.0625 0.0665 -0.3894 26860TIP3 H145685 10.974 6.360 0.611 -1.2686 -1.6457 -0.8275 26860TIP3 H245686 11.014 6.233 0.539 1.8825 -0.3561 -1.4953 26861TIP3 OH245687 3.522 11.383 4.865 0.0454 0.2921 0.1403 26861TIP3 H145688 3.456 11.407 4.930 -1.9903 -1.2692 -1.2345 26861TIP3 H245689 3.484 11.409 4.781 -0.1965 -3.1324 -0.9602 26862TIP3 OH245690 11.461 4.604 11.210 -0.0878 -0.3882 -0.2383 26862TIP3 H145691 11.429 4.527 11.164 -0.3628 0.2640 -1.1659 26862TIP3 H245692 11.553 4.612 11.184 -0.9574 1.6917 -3.2114 26863TIP3 OH245693 1.189 3.866 0.022 -0.2549 -0.3319 -0.0508 26863TIP3 H145694 1.140 3.789 0.050 -1.7193 0.9440 1.0677 26863TIP3 H245695 1.125 3.920 14.209 0.5383 0.5838 -0.1141 26864TIP3 OH245696 0.598 3.005 3.256 -0.5689 -0.8378 0.0076 26864TIP3 H145697 0.559 3.080 3.302 1.1612 0.2347 -0.1811 26864TIP3 H245698 0.643 2.956 3.325 2.9511 1.3567 -0.4782 26865TIP3 OH245699 4.483 8.812 0.895 0.4930 0.0433 -0.1662 26865TIP3 H145700 4.496 8.878 0.963 -0.8415 -0.4997 0.6535 26865TIP3 H245701 4.563 8.760 0.897 0.5957 0.2115 0.7986 26866TIP3 OH245702 0.939 0.876 3.292 -0.0863 1.1069 0.1259 26866TIP3 H145703 0.927 0.788 3.258 0.2515 1.5361 -1.1414 26866TIP3 H245704 1.034 0.884 3.301 -0.1489 1.1486 0.7877 26867TIP3 OH245705 11.238 9.652 1.935 0.0550 0.6766 -0.0110 26867TIP3 H145706 11.256 9.667 2.028 1.1366 -1.7195 0.2572 26867TIP3 H245707 11.301 9.707 1.889 -0.8350 2.2819 0.6099 26868TIP3 OH245708 1.973 6.538 12.200 0.3467 0.8075 0.3281 26868TIP3 H145709 1.931 6.623 12.216 -0.7321 0.0234 2.0533 26868TIP3 H245710 1.907 6.474 12.226 1.2812 -0.5712 -0.5663 26869TIP3 OH245711 6.490 3.828 1.742 1.0583 -0.5561 0.4192 26869TIP3 H145712 6.534 3.894 1.688 -2.2605 1.2299 -0.4004 26869TIP3 H245713 6.499 3.747 1.693 0.5643 0.4638 -1.4655 26870TIP3 OH245714 0.824 0.246 4.270 0.1502 0.0359 0.2015 26870TIP3 H145715 0.781 0.296 4.340 -1.3837 -1.1004 0.1377 26870TIP3 H245716 0.794 0.156 4.284 -0.4474 -0.1756 -2.0939 26871TIP3 OH245717 8.071 2.330 12.380 0.6800 -0.3241 0.2158 26871TIP3 H145718 8.163 2.331 12.356 0.8246 -0.7728 0.7325 26871TIP3 H245719 8.066 2.272 12.456 -0.2515 -1.6469 -0.7929 26872TIP3 OH245720 10.654 11.755 10.698 0.1364 0.5307 -0.1376 26872TIP3 H145721 10.676 11.837 10.742 3.1331 0.1533 -0.7198 26872TIP3 H245722 10.720 11.746 10.629 -1.9173 -0.9277 -2.0774 26873TIP3 OH245723 1.840 10.386 11.604 0.7679 -0.2396 0.9140 26873TIP3 H145724 1.783 10.344 11.669 -2.2940 1.3644 -0.5570 26873TIP3 H245725 1.891 10.314 11.567 -0.5568 -1.8382 2.0523 26874TIP3 OH245726 10.936 7.937 4.910 0.1474 0.0114 0.6100 26874TIP3 H145727 10.900 7.899 4.990 0.0490 -2.7306 -0.6475 26874TIP3 H245728 10.863 7.939 4.849 0.7801 -0.1852 -0.1646 26875TIP3 OH245729 6.303 10.646 2.544 -0.3036 0.1139 0.2602 26875TIP3 H145730 6.224 10.607 2.507 0.5899 -0.4701 -1.1117 26875TIP3 H245731 6.338 10.578 2.602 -1.1191 0.6149 1.3739 26876TIP3 OH245732 9.421 11.165 2.619 0.7122 0.0584 -0.3477 26876TIP3 H145733 9.489 11.195 2.558 0.4155 0.2834 -0.5700 26876TIP3 H245734 9.349 11.227 2.608 0.0127 -0.8195 -0.9546 26877TIP3 OH245735 5.242 3.216 14.201 -0.3829 0.2956 0.2107 26877TIP3 H145736 5.238 3.154 14.128 0.3525 -0.8930 1.1380 26877TIP3 H245737 5.274 3.297 14.162 -2.5494 0.5108 -1.2650 26878TIP3 OH245738 6.799 4.501 3.750 0.4947 -0.3081 0.0691 26878TIP3 H145739 6.887 4.539 3.756 0.3163 0.0761 0.3268 26878TIP3 H245740 6.756 4.550 3.680 1.2738 -2.1463 -1.8005 26879TIP3 OH245741 10.131 10.103 4.287 0.0699 0.4332 0.3327 26879TIP3 H145742 10.145 10.189 4.326 -0.1281 0.7434 -0.2685 26879TIP3 H245743 10.040 10.103 4.260 0.9054 1.4580 -2.9744 26880TIP3 OH245744 4.351 3.741 9.769 0.0615 -0.4172 -0.0337 26880TIP3 H145745 4.352 3.774 9.679 -1.2455 1.6310 0.6359 26880TIP3 H245746 4.289 3.669 9.768 0.4971 -0.7898 -0.8837 26881TIP3 OH245747 5.513 1.096 3.297 -0.1392 0.4230 0.3156 26881TIP3 H145748 5.607 1.106 3.309 -0.0520 1.0569 -0.7413 26881TIP3 H245749 5.485 1.180 3.259 -1.2611 0.5256 1.3174 26882TIP3 OH245750 2.887 0.460 13.309 -0.1001 0.5371 0.0506 26882TIP3 H145751 2.833 0.411 13.247 0.9927 0.1183 -0.5910 26882TIP3 H245752 2.875 0.552 13.284 -2.4450 0.7123 1.4829 26883TIP3 OH245753 3.812 0.281 5.870 -0.3578 0.4962 -0.2364 26883TIP3 H145754 3.726 0.315 5.844 -0.7451 0.0832 0.4909 26883TIP3 H245755 3.816 0.194 5.831 -0.2489 0.5256 -0.2933 26884TIP3 OH245756 9.173 7.481 11.581 -0.2042 -0.1831 -0.0117 26884TIP3 H145757 9.223 7.438 11.651 -0.0391 1.6697 1.0881 26884TIP3 H245758 9.166 7.572 11.610 -2.1820 0.1329 -1.2991 26885TIP3 OH245759 5.650 0.870 2.511 -0.1231 0.3820 0.3626 26885TIP3 H145760 5.691 0.842 2.593 -2.3402 -0.0859 1.3815 26885TIP3 H245761 5.569 0.819 2.506 -1.5948 2.6445 -0.5018 26886TIP3 OH245762 3.595 0.926 10.447 -0.6531 -0.0956 0.2478 26886TIP3 H145763 3.534 0.998 10.462 -0.0558 0.6135 -0.5828 26886TIP3 H245764 3.541 0.854 10.415 -0.9776 0.8267 -1.4126 26887TIP3 OH245765 8.926 7.484 13.445 -0.5250 -0.4280 0.2312 26887TIP3 H145766 8.945 7.458 13.535 -0.1578 -2.1142 -0.2937 26887TIP3 H245767 8.933 7.403 13.395 -1.8203 0.2643 -1.1595 26888TIP3 OH245768 0.875 2.402 10.999 -0.0143 0.0113 -0.1134 26888TIP3 H145769 0.928 2.388 11.077 -0.6770 1.4158 0.6291 26888TIP3 H245770 0.925 2.466 10.947 0.3360 -0.7780 -0.7803 26889TIP3 OH245771 9.388 10.430 10.031 0.1347 0.5233 -0.0222 26889TIP3 H145772 9.347 10.482 10.100 -1.4109 0.8981 -1.1876 26889TIP3 H245773 9.474 10.471 10.019 0.6621 0.1351 1.9865 26890TIP3 OH245774 2.774 4.088 3.269 0.3639 -0.3211 -0.2641 26890TIP3 H145775 2.757 4.171 3.225 1.4455 -1.3241 -2.8098 26890TIP3 H245776 2.722 4.024 3.219 1.4408 -1.4896 0.0602 26891TIP3 OH245777 3.987 10.925 3.214 -0.0396 0.3147 0.0349 26891TIP3 H145778 3.956 10.956 3.298 -0.9962 0.9251 -0.5302 26891TIP3 H245779 4.075 10.963 3.205 0.1536 0.0702 0.8286 26892TIP3 OH245780 8.645 6.683 11.691 -0.5274 -0.2578 -0.0685 26892TIP3 H145781 8.624 6.738 11.616 -1.8168 -0.6123 0.0227 26892TIP3 H245782 8.697 6.611 11.655 -1.4227 -0.6091 -0.6930 26893TIP3 OH245783 4.919 2.210 3.457 -0.0802 -0.2906 -0.0793 26893TIP3 H145784 4.920 2.290 3.405 -2.1023 0.6364 1.1792 26893TIP3 H245785 5.007 2.203 3.493 0.5681 0.4902 -1.4607 26894TIP3 OH245786 10.380 5.129 13.360 -0.0572 0.4309 0.1846 26894TIP3 H145787 10.471 5.160 13.361 0.0954 0.0077 -0.5525 26894TIP3 H245788 10.386 5.037 13.336 -0.7486 0.6423 -0.8615 26895TIP3 OH245789 10.077 3.127 2.646 0.3019 0.6368 -0.9356 26895TIP3 H145790 10.095 3.177 2.726 -2.1255 -2.8203 2.0704 26895TIP3 H245791 10.128 3.047 2.655 -0.6514 -0.2060 -2.4711 26896TIP3 OH245792 4.678 1.124 3.090 0.6135 -0.3704 0.0683 26896TIP3 H145793 4.761 1.091 3.057 0.3401 -0.3461 -0.6594 26896TIP3 H245794 4.627 1.046 3.112 0.7199 -0.3899 0.2481 26897TIP3 OH245795 1.476 12.175 1.315 0.1205 0.1041 0.0769 26897TIP3 H145796 1.491 0.007 1.297 -4.0032 1.0202 0.3542 26897TIP3 H245797 1.538 12.154 1.384 0.5961 2.9328 0.6411 26898TIP3 OH245798 2.698 1.780 10.210 -0.0248 0.0920 -0.1661 26898TIP3 H145799 2.760 1.783 10.283 -0.8592 1.1087 0.5324 26898TIP3 H245800 2.732 1.713 10.152 2.0139 0.9821 -0.0609 26899TIP3 OH245801 6.175 4.905 1.369 -0.4419 -0.3291 -0.3442 26899TIP3 H145802 6.139 4.821 1.396 2.2236 -2.0326 -1.7241 26899TIP3 H245803 6.151 4.913 1.276 0.9032 -0.5166 -0.7270 26900TIP3 OH245804 11.237 7.764 12.713 -0.4257 -0.1501 -0.5734 26900TIP3 H145805 11.264 7.848 12.674 2.7535 -1.3048 -1.1251 26900TIP3 H245806 11.286 7.759 12.795 -0.0881 -1.7115 -0.8473 26901TIP3 OH245807 11.727 9.234 11.638 0.0396 -0.5646 0.0821 26901TIP3 H145808 11.803 9.259 11.691 -0.4075 1.6495 -0.2136 26901TIP3 H245809 11.663 9.302 11.655 -2.0619 -2.5527 0.5681 26902TIP3 OH245810 7.774 2.481 9.549 -0.5203 0.5107 0.0896 26902TIP3 H145811 7.695 2.524 9.516 -2.1800 -1.1674 1.6089 26902TIP3 H245812 7.777 2.397 9.503 1.1850 1.0864 -0.9328 26903TIP3 OH245813 2.472 4.610 12.206 0.1476 -0.1342 -0.0585 26903TIP3 H145814 2.387 4.567 12.196 -0.5573 0.8514 1.2722 26903TIP3 H245815 2.497 4.591 12.297 1.2487 -0.2328 -0.3774 26904TIP3 OH245816 9.615 2.145 11.163 0.3420 0.2883 -0.2220 26904TIP3 H145817 9.681 2.099 11.216 0.8503 1.7014 0.4427 26904TIP3 H245818 9.547 2.168 11.226 1.3815 2.7994 0.1137 26905TIP3 OH245819 3.528 5.838 11.584 0.7445 -0.1866 -0.1914 26905TIP3 H145820 3.489 5.796 11.507 0.5363 0.9507 -0.7288 26905TIP3 H245821 3.572 5.916 11.549 2.1555 -0.5975 0.6194 26906TIP3 OH245822 2.423 10.731 9.526 -0.1515 -0.1824 0.4413 26906TIP3 H145823 2.465 10.757 9.445 -1.7345 1.1849 0.0068 26906TIP3 H245824 2.333 10.709 9.501 -0.6798 0.2899 1.8040 26907TIP3 OH245825 6.002 10.382 0.190 0.3556 -0.4548 -0.5530 26907TIP3 H145826 6.075 10.350 0.243 -1.2016 -1.7263 0.9495 26907TIP3 H245827 5.934 10.406 0.254 -0.9746 -0.3971 -1.9169 26908TIP3 OH245828 4.938 0.288 12.351 -0.0169 0.2627 0.6577 26908TIP3 H145829 4.873 0.358 12.341 -0.7057 -0.2848 1.2311 26908TIP3 H245830 4.935 0.241 12.267 0.3079 0.7972 0.3434 26909TIP3 OH245831 11.930 1.354 1.420 -0.1572 0.6323 0.2176 26909TIP3 H145832 11.871 1.360 1.495 1.3062 0.1401 1.4482 26909TIP3 H245833 11.902 1.426 1.362 -0.9055 1.4222 1.5177 26910TIP3 OH245834 5.901 7.786 4.593 0.0069 0.3713 -0.2918 26910TIP3 H145835 5.916 7.871 4.551 1.3811 -0.0009 -0.5966 26910TIP3 H245836 5.874 7.808 4.682 0.7016 1.1388 -0.2504 26911TIP3 OH245837 4.762 7.218 12.128 -0.2913 0.2853 -0.4573 26911TIP3 H145838 4.800 7.134 12.102 0.9831 0.7290 -0.1207 26911TIP3 H245839 4.834 7.264 12.171 -0.9474 1.5850 -0.7068 26912TIP3 OH245840 5.690 4.387 0.168 -0.6361 0.3689 -0.4049 26912TIP3 H145841 5.658 4.299 0.185 -0.4150 0.2069 -0.8078 26912TIP3 H245842 5.760 4.375 0.104 0.6051 0.6457 0.8447 26913TIP3 OH245843 7.560 2.172 9.494 0.1693 0.3807 0.1363 26913TIP3 H145844 7.569 2.079 9.517 -0.8441 0.2666 0.1218 26913TIP3 H245845 7.641 2.193 9.448 1.3335 0.0475 1.9235 26914TIP3 OH245846 12.089 9.680 11.714 -0.4336 -0.3062 0.4085 26914TIP3 H145847 12.123 9.591 11.704 -1.3319 -0.9887 2.8982 26914TIP3 H245848 12.163 9.737 11.690 0.5089 -1.7018 -0.0906 26915TIP3 OH245849 11.160 8.941 11.345 -0.5712 0.6139 -0.4751 26915TIP3 H145850 11.078 8.891 11.350 0.6567 -1.5511 -0.8908 26915TIP3 H245851 11.144 9.007 11.277 -2.2451 0.8473 0.0948 26916TIP3 OH245852 10.483 4.239 12.329 0.4666 -0.1745 0.2585 26916TIP3 H145853 10.560 4.203 12.371 0.5539 -0.5962 -0.2500 26916TIP3 H245854 10.510 4.325 12.298 -0.1494 0.9897 2.7262 26917TIP3 OH245855 10.345 5.359 12.764 0.2481 0.0886 1.1050 26917TIP3 H145856 10.273 5.304 12.794 -2.3759 1.7578 -1.4682 26917TIP3 H245857 10.347 5.432 12.825 0.0665 -0.2124 1.4721 26918TIP3 OH245858 4.904 4.855 4.778 -0.7110 0.2732 0.2897 26918TIP3 H145859 4.896 4.838 4.684 -0.2706 -1.1165 0.4814 26918TIP3 H245860 4.930 4.771 4.815 -2.1503 0.4742 1.8333 26919TIP3 OH245861 9.466 2.729 10.661 0.2235 -0.2570 -0.1284 26919TIP3 H145862 9.407 2.696 10.729 -1.2314 -1.5280 -1.9055 26919TIP3 H245863 9.496 2.650 10.615 -0.1322 0.6032 -1.9478 26920TIP3 OH245864 1.426 0.059 4.568 0.5587 -0.8254 -0.2334 26920TIP3 H145865 1.495 12.259 4.543 1.2081 -0.5855 0.8963 26920TIP3 H245866 1.397 0.029 4.654 -1.5280 -1.5644 -1.1318 26921TIP3 OH245867 8.313 12.165 12.880 0.1042 -0.4796 -0.7475 26921TIP3 H145868 8.291 12.072 12.868 1.3223 -0.8576 -0.1651 26921TIP3 H245869 8.277 12.208 12.802 -0.7743 -1.3842 -0.8595 26922TIP3 OH245870 5.305 4.943 11.383 -0.0640 -0.0746 -0.4270 26922TIP3 H145871 5.347 5.022 11.349 -0.5347 -0.3011 -1.5919 26922TIP3 H245872 5.331 4.874 11.323 -1.8764 -0.2610 -1.0528 26923TIP3 OH245873 11.729 9.467 4.634 0.4789 0.5846 -0.6568 26923TIP3 H145874 11.734 9.416 4.553 1.0265 -0.9420 0.2896 26923TIP3 H245875 11.658 9.426 4.684 -0.4511 2.0655 -0.7071 26924TIP3 OH245876 6.124 2.517 12.319 -0.2295 -0.3598 -0.5718 26924TIP3 H145877 6.158 2.603 12.344 -0.7150 -0.2075 -0.4209 26924TIP3 H245878 6.032 2.519 12.346 -0.1212 -1.1107 -0.1106 26925TIP3 OH245879 0.658 10.477 13.230 -0.0492 -0.1655 0.3564 26925TIP3 H145880 0.565 10.481 13.253 -0.2337 -0.6359 -0.2719 26925TIP3 H245881 0.704 10.485 13.313 -0.6492 0.3193 0.6484 26926TIP3 OH245882 9.380 4.754 4.119 0.4697 -0.5160 -0.1198 26926TIP3 H145883 9.294 4.723 4.090 -0.4526 2.1097 -0.3795 26926TIP3 H245884 9.428 4.773 4.038 -0.2726 1.9855 -0.0369 26927TIP3 OH245885 3.179 8.570 4.199 0.2546 -0.3972 -0.1577 26927TIP3 H145886 3.205 8.553 4.109 1.8587 -3.2089 0.6952 26927TIP3 H245887 3.122 8.496 4.222 0.9243 -0.4494 1.4998 26928TIP3 OH245888 0.447 6.742 1.763 -0.1563 -0.1125 -0.0772 26928TIP3 H145889 0.422 6.825 1.721 -1.2065 0.2464 1.1827 26928TIP3 H245890 0.433 6.676 1.695 0.1422 0.6751 -0.9221 26929TIP3 OH245891 10.584 3.620 3.663 0.3991 -0.0567 -0.4702 26929TIP3 H145892 10.531 3.681 3.612 -0.4130 -0.6277 -0.3247 26929TIP3 H245893 10.637 3.574 3.597 1.7202 1.4326 -0.5072 26930TIP3 OH245894 4.657 12.073 12.722 -0.3786 0.0354 0.5138 26930TIP3 H145895 4.645 12.131 12.647 0.1981 1.9869 1.8526 26930TIP3 H245896 4.662 12.132 12.798 -1.7879 -1.8710 2.2303 26931TIP3 OH245897 9.094 9.515 4.160 0.5238 -0.3014 0.6139 26931TIP3 H145898 9.106 9.454 4.088 -1.2141 -0.9259 0.8090 26931TIP3 H245899 9.165 9.579 4.150 0.1469 -0.1713 -1.8337 26932TIP3 OH245900 10.971 11.664 2.091 0.0221 -0.0913 0.4476 26932TIP3 H145901 10.934 11.678 2.178 -2.9289 0.0498 -0.7165 26932TIP3 H245902 10.978 11.751 2.053 1.5278 -0.1299 0.5575 26933TIP3 OH245903 9.455 5.909 11.565 0.0988 -0.5050 0.5659 26933TIP3 H145904 9.509 5.988 11.572 -1.0678 0.5318 -1.3538 26933TIP3 H245905 9.517 5.839 11.544 0.9305 0.2687 0.3866 26934TIP3 OH245906 1.588 7.645 12.230 -0.2491 0.0577 -0.2099 26934TIP3 H145907 1.554 7.731 12.205 -0.6131 0.0815 0.3301 26934TIP3 H245908 1.658 7.664 12.292 -1.2127 -0.0458 0.9544 26935TIP3 OH245909 9.764 6.139 8.986 -0.1911 1.0440 -0.5044 26935TIP3 H145910 9.688 6.185 9.020 -0.4565 0.4595 -0.2896 26935TIP3 H245911 9.735 6.048 8.975 0.9160 0.4452 1.0954 26936TIP3 OH245912 4.826 2.566 9.833 -0.6489 0.6038 0.2397 26936TIP3 H145913 4.737 2.602 9.838 -1.5078 -1.2333 -0.8050 26936TIP3 H245914 4.859 2.598 9.749 -0.3337 1.2526 0.6085 26937TIP3 OH245915 10.449 8.842 12.222 -0.4635 -0.1067 0.1710 26937TIP3 H145916 10.388 8.862 12.293 -1.2085 0.2015 -0.5361 26937TIP3 H245917 10.394 8.838 12.144 0.1642 -1.6366 -0.2216 26938TIP3 OH245918 1.550 4.612 3.560 -0.2843 -0.4273 -0.0951 26938TIP3 H145919 1.610 4.540 3.578 0.1129 0.3754 2.2566 26938TIP3 H245920 1.468 4.587 3.602 -1.0709 -0.7035 -1.7069 26939TIP3 OH245921 3.410 3.719 3.489 -0.0028 -0.2420 0.1617 26939TIP3 H145922 3.473 3.748 3.423 0.1792 -0.2934 0.3131 26939TIP3 H245923 3.335 3.688 3.438 0.6657 -1.5222 -0.0719 26940TIP3 OH245924 3.625 11.483 10.703 -0.3715 -0.5408 0.0691 26940TIP3 H145925 3.608 11.493 10.610 1.3828 -0.5279 -0.2871 26940TIP3 H245926 3.575 11.554 10.744 0.5250 0.8265 -1.0822 26941TIP3 OH245927 1.577 7.899 9.816 -0.2393 0.3089 -0.7193 26941TIP3 H145928 1.506 7.839 9.796 0.7670 -1.3967 0.4969 26941TIP3 H245929 1.537 7.986 9.814 -1.7823 -0.3846 -2.4068 26942TIP3 OH245930 9.291 10.528 2.060 -0.1806 0.3712 -0.1706 26942TIP3 H145931 9.262 10.439 2.080 -2.2067 0.4576 -2.2692 26942TIP3 H245932 9.211 10.576 2.041 0.9369 2.4497 0.0868 26943TIP3 OH245933 7.222 7.423 11.427 -0.5453 -0.2384 -0.0183 26943TIP3 H145934 7.178 7.443 11.344 -0.5202 -1.4981 -0.3601 26943TIP3 H245935 7.153 7.392 11.484 -0.3491 -0.7271 -0.0404 26944TIP3 OH245936 2.639 4.840 12.158 0.7534 -0.1397 0.7135 26944TIP3 H145937 2.603 4.756 12.130 2.0103 -0.4292 -0.1178 26944TIP3 H245938 2.562 4.897 12.168 0.0705 -0.3426 -2.2785 26945TIP3 OH245939 3.953 6.134 1.123 0.5464 -0.0955 -0.1741 26945TIP3 H145940 3.879 6.185 1.157 -0.2583 -1.3631 0.0515 26945TIP3 H245941 3.924 6.105 1.036 -0.6305 -3.2228 1.1036 26946TIP3 OH245942 4.834 2.569 13.663 0.0935 -0.4484 0.2503 26946TIP3 H145943 4.905 2.554 13.600 -0.1841 0.0013 -0.1799 26946TIP3 H245944 4.833 2.490 13.718 2.4642 0.4970 1.7983 26947TIP3 OH245945 2.706 8.410 10.893 0.3312 -0.3324 0.1015 26947TIP3 H145946 2.706 8.315 10.901 -0.3422 -0.2122 2.7763 26947TIP3 H245947 2.754 8.440 10.970 -0.3579 1.5008 -0.1388 26948TIP3 OH245948 3.255 8.917 8.742 0.4101 0.6484 -0.3188 26948TIP3 H145949 3.170 8.959 8.758 -0.4839 -0.3645 -2.0176 26948TIP3 H245950 3.273 8.935 8.649 2.2911 1.2077 0.1164 26949TIP3 OH245951 5.161 3.026 12.554 0.0233 -0.3854 0.2040 26949TIP3 H145952 5.076 3.020 12.597 0.2552 2.1227 1.2370 26949TIP3 H245953 5.141 3.037 12.461 -0.9253 1.3819 0.5639 26950TIP3 OH245954 7.063 2.431 12.058 -0.1590 0.3021 -0.0139 26950TIP3 H145955 7.012 2.486 12.118 -1.0327 -0.0162 -0.4521 26950TIP3 H245956 7.012 2.351 12.049 0.3375 0.0459 -0.6043 26951TIP3 OH245957 0.112 6.752 3.089 0.0097 0.1394 0.5513 26951TIP3 H145958 0.056 6.817 3.047 0.1186 0.3217 0.6833 26951TIP3 H245959 0.129 6.687 3.021 -0.7818 -0.1905 0.6618 26952TIP3 OH245960 9.267 10.568 13.011 -0.0595 0.8541 0.0930 26952TIP3 H145961 9.270 10.639 13.076 0.1410 -0.2296 1.2992 26952TIP3 H245962 9.215 10.604 12.939 0.6567 2.4855 0.3474 26953TIP3 OH245963 4.547 10.068 3.943 0.1019 0.1140 -0.0298 26953TIP3 H145964 4.507 10.059 4.029 -0.9233 -2.6254 -0.6744 26953TIP3 H245965 4.474 10.087 3.884 0.8723 2.5888 -0.3016 26954TIP3 OH245966 11.834 2.476 2.400 -0.2093 0.3828 0.1474 26954TIP3 H145967 11.756 2.444 2.446 -0.2267 -0.9876 -0.7644 26954TIP3 H245968 11.820 2.450 2.309 0.1209 2.4540 -0.5513 26955TIP3 OH245969 1.878 1.437 13.272 0.6288 0.0554 0.0283 26955TIP3 H145970 1.876 1.433 13.176 -1.2108 0.5142 0.0108 26955TIP3 H245971 1.798 1.392 13.299 0.6641 0.7377 1.3140 26956TIP3 OH245972 1.414 9.327 2.320 -0.0620 0.2836 0.1537 26956TIP3 H145973 1.440 9.238 2.298 -2.0605 -0.3922 0.3475 26956TIP3 H245974 1.420 9.332 2.415 -1.4444 -0.2000 0.2979 26957TIP3 OH245975 5.860 8.307 1.205 0.0659 0.1753 0.4029 26957TIP3 H145976 5.877 8.243 1.275 -1.4172 -0.5283 0.1586 26957TIP3 H245977 5.883 8.391 1.243 0.8105 -0.3634 1.1841 26958TIP3 OH245978 7.270 2.775 11.246 -0.1179 0.1536 -0.0763 26958TIP3 H145979 7.174 2.778 11.242 -0.2584 1.3887 2.2997 26958TIP3 H245980 7.298 2.863 11.222 0.1920 0.6097 1.7502 26959TIP3 OH245981 9.985 0.154 3.299 -0.2355 0.3252 0.6649 26959TIP3 H145982 9.965 0.164 3.392 -0.4928 -1.9523 0.9208 26959TIP3 H245983 9.910 0.106 3.264 0.0493 0.8077 -0.6514 26960TIP3 OH245984 7.592 3.758 0.149 -0.1479 0.6164 -0.0897 26960TIP3 H145985 7.633 3.767 0.063 1.0211 -0.5133 0.3251 26960TIP3 H245986 7.509 3.713 0.131 -0.1595 0.8427 -0.6590 26961TIP3 OH245987 1.862 6.507 11.262 0.3821 0.4253 0.0304 26961TIP3 H145988 1.901 6.429 11.221 0.7042 0.6166 -0.0321 26961TIP3 H245989 1.789 6.530 11.204 1.5417 1.3884 -1.1148 26962TIP3 OH245990 5.071 4.853 3.334 0.5561 0.1288 0.6901 26962TIP3 H145991 5.156 4.890 3.312 1.0149 -0.1878 1.8835 26962TIP3 H245992 5.010 4.926 3.330 0.9037 0.3863 -0.0126 26963TIP3 OH245993 10.953 0.094 3.637 0.3014 0.2483 0.2715 26963TIP3 H145994 11.023 0.132 3.583 -0.0470 -0.2072 -0.5168 26963TIP3 H245995 10.883 0.158 3.632 1.0470 1.2464 1.9868 26964TIP3 OH245996 10.251 2.296 12.283 0.0300 -0.6074 -0.3348 26964TIP3 H145997 10.325 2.236 12.270 -0.3263 -1.1552 0.1037 26964TIP3 H245998 10.191 2.247 12.339 -0.5558 -0.0735 -0.4903 26965TIP3 OH245999 0.104 7.493 3.326 -0.4158 -0.0310 -0.4822 26965TIP3 H146000 0.065 7.543 3.254 -0.2699 -0.1920 -0.6741 26965TIP3 H246001 0.087 7.402 3.304 -1.2392 -0.0519 0.1877 26966TIP3 OH246002 10.549 2.098 3.653 -0.4703 -0.2813 0.4440 26966TIP3 H146003 10.594 2.013 3.653 -0.5206 -0.3076 0.4525 26966TIP3 H246004 10.469 2.083 3.703 -0.1489 -0.0552 1.0474 26967TIP3 OH246005 11.496 7.614 2.494 -0.5103 0.2847 0.3847 26967TIP3 H146006 11.422 7.625 2.554 -1.6406 -0.4284 -0.8297 26967TIP3 H246007 11.462 7.642 2.409 0.4322 -0.6295 -0.3127 26968TIP3 OH246008 0.106 6.859 3.780 -0.0654 -0.0669 -0.1394 26968TIP3 H146009 0.185 6.829 3.734 0.2534 0.3312 0.1334 26968TIP3 H246010 0.137 6.932 3.834 -0.3854 -0.6969 0.9042 26969TIP3 OH246011 11.265 3.847 5.041 0.1991 0.2684 0.3956 26969TIP3 H146012 11.232 3.798 4.966 -1.8334 1.1241 0.6663 26969TIP3 H246013 11.317 3.917 5.003 -1.6176 1.2867 -0.3345 26970TIP3 OH246014 1.854 2.946 10.615 -0.6593 -0.3636 -0.9103 26970TIP3 H146015 1.886 3.016 10.558 -0.4006 0.4176 0.1717 26970TIP3 H246016 1.931 2.892 10.633 -0.3447 0.3874 0.0879 26971TIP3 OH246017 1.350 11.367 11.196 -0.4378 0.2876 -0.0036 26971TIP3 H146018 1.322 11.440 11.140 -2.9690 0.7175 1.6800 26971TIP3 H246019 1.390 11.409 11.272 0.9821 -0.2275 -0.4405 26972TIP3 OH246020 9.941 5.840 2.582 -0.1671 0.3072 -0.1734 26972TIP3 H146021 9.947 5.746 2.600 -0.0667 -0.2041 -2.5616 26972TIP3 H246022 9.885 5.874 2.652 -0.8933 -1.6812 0.2783 26973TIP3 OH246023 4.227 0.603 1.025 0.1126 0.0920 -0.0884 26973TIP3 H146024 4.167 0.542 1.068 0.2898 -0.4899 -0.6428 26973TIP3 H246025 4.181 0.687 1.027 -1.4790 -0.6493 -1.9305 26974TIP3 OH246026 6.466 9.192 4.511 -0.8407 0.1083 0.1375 26974TIP3 H146027 6.462 9.266 4.450 -1.6641 0.7853 0.9782 26974TIP3 H246028 6.451 9.231 4.597 -0.8284 -0.9805 0.6511 26975TIP3 OH246029 0.758 8.976 13.093 -0.3540 0.2009 -0.4360 26975TIP3 H146030 0.824 9.045 13.101 0.8079 -0.9092 -0.2361 26975TIP3 H246031 0.807 8.894 13.098 -2.0065 -0.7507 2.5067 26976TIP3 OH246032 5.017 10.236 4.734 -0.1444 -0.6562 -0.0079 26976TIP3 H146033 5.029 10.280 4.818 0.1932 -0.5995 -0.0816 26976TIP3 H246034 4.923 10.239 4.718 -0.0794 0.6178 -0.3100 26977TIP3 OH246035 10.447 4.353 4.579 -0.3502 -0.1040 -0.4942 26977TIP3 H146036 10.517 4.378 4.519 0.0117 -2.1869 -1.0183 26977TIP3 H246037 10.368 4.391 4.541 0.1370 0.1030 -1.3188 26978TIP3 OH246038 4.228 4.345 2.176 -0.1836 -0.0164 -0.7482 26978TIP3 H146039 4.236 4.327 2.082 -2.4840 -0.3988 -0.9156 26978TIP3 H246040 4.197 4.262 2.213 0.7105 0.1285 0.3855 26979TIP3 OH246041 8.319 9.860 3.117 0.3789 -0.3817 0.2320 26979TIP3 H146042 8.275 9.924 3.061 0.2270 -1.2020 -0.6089 26979TIP3 H246043 8.292 9.884 3.206 -0.3599 0.1972 -0.1352 26980TIP3 OH246044 5.507 5.913 1.693 -0.1499 0.6527 -0.1203 26980TIP3 H146045 5.420 5.881 1.670 -0.9107 3.1320 -1.0574 26980TIP3 H246046 5.552 5.837 1.729 -2.3929 -0.9230 -0.4315 26981TIP3 OH246047 2.903 6.583 13.345 0.7319 -0.2806 0.6964 26981TIP3 H146048 2.977 6.541 13.301 0.3442 -0.4123 0.1511 26981TIP3 H246049 2.857 6.629 13.274 -0.2958 -1.0586 0.8334 26982TIP3 OH246050 9.869 5.783 3.870 0.7327 0.1798 -0.1710 26982TIP3 H146051 9.780 5.758 3.895 -0.2384 1.7497 -1.7633 26982TIP3 H246052 9.917 5.700 3.865 -0.7490 -0.7446 0.3059 26983TIP3 OH246053 8.972 0.109 10.897 0.0190 -0.0707 -0.3444 26983TIP3 H146054 8.940 0.028 10.857 -0.6032 -0.3051 0.5989 26983TIP3 H246055 8.898 0.169 10.891 0.4938 0.4583 -1.0839 26984TIP3 OH246056 6.371 2.386 2.731 -0.9977 0.2007 -0.1300 26984TIP3 H146057 6.386 2.464 2.784 1.4418 0.2074 -0.7099 26984TIP3 H246058 6.416 2.316 2.779 -2.4294 -0.7213 -0.0525 26985TIP3 OH246059 12.004 1.546 3.801 0.4275 -0.2425 0.4448 26985TIP3 H146060 11.999 1.641 3.793 0.1551 -0.2940 -0.0426 26985TIP3 H246061 12.047 1.531 3.886 0.6668 0.3112 0.4256 26986TIP3 OH246062 3.000 11.447 11.281 0.0853 0.0461 -0.0981 26986TIP3 H146063 2.925 11.403 11.322 0.3036 -0.5852 -0.3755 26986TIP3 H246064 3.062 11.377 11.261 0.8896 0.5988 0.4065 26987TIP3 OH246065 3.065 8.297 14.090 0.2800 -0.0817 0.7025 26987TIP3 H146066 3.022 8.368 14.042 0.4195 -1.1019 -1.0507 26987TIP3 H246067 3.060 8.322 14.182 -0.6362 1.6518 0.2124 26988TIP3 OH246068 6.053 5.162 9.584 -0.0451 -0.0711 0.0982 26988TIP3 H146069 6.107 5.132 9.657 -2.3657 -1.9338 1.2135 26988TIP3 H246070 6.005 5.237 9.618 1.3915 1.2971 -0.7467 26989TIP3 OH246071 11.959 7.823 0.418 -1.1683 -0.3078 0.2233 26989TIP3 H146072 11.967 7.906 0.463 -0.8776 0.4111 -1.0966 26989TIP3 H246073 11.878 7.785 0.451 -2.7419 1.7243 -1.0532 26990TIP3 OH246074 5.472 4.247 3.248 0.7406 0.1269 -0.0445 26990TIP3 H146075 5.528 4.211 3.317 -0.7875 -1.0236 0.6596 26990TIP3 H246076 5.516 4.225 3.166 0.5566 -2.2235 0.4254 26991TIP3 OH246077 7.068 3.272 10.187 0.4531 0.4999 0.6438 26991TIP3 H146078 7.147 3.314 10.219 0.3973 1.2270 -0.1392 26991TIP3 H246079 7.007 3.276 10.261 0.9391 0.4802 1.0483 26992TIP3 OH246080 11.479 12.153 9.971 -0.1199 0.8581 -0.0263 26992TIP3 H146081 11.537 12.229 9.977 -0.4808 1.1526 -0.1912 26992TIP3 H246082 11.488 12.110 10.056 0.7285 0.6057 -0.2340 26993TIP3 OH246083 1.095 11.250 5.143 0.1423 0.1277 0.1851 26993TIP3 H146084 1.003 11.225 5.155 0.1346 0.4981 1.0174 26993TIP3 H246085 1.123 11.279 5.230 1.3232 -0.8556 0.1603 26994TIP3 OH246086 1.533 1.878 14.114 0.3610 0.3827 -0.2031 26994TIP3 H146087 1.545 1.937 14.189 3.6938 0.0087 -0.2686 26994TIP3 H246088 1.567 1.794 14.145 -0.1515 -0.3295 -1.5149 26995TIP3 OH246089 8.771 1.609 1.511 0.1205 0.9916 0.3998 26995TIP3 H146090 8.711 1.656 1.453 1.9082 3.2148 0.2215 26995TIP3 H246091 8.763 1.654 1.595 -0.4382 -0.4516 1.1397 26996TIP3 OH246092 8.470 3.078 14.004 0.4379 0.2037 -0.3706 26996TIP3 H146093 8.556 3.072 13.963 0.0965 1.3161 -1.2971 26996TIP3 H246094 8.415 3.121 13.939 -0.4594 0.7950 0.7447 26997TIP3 OH246095 3.522 10.691 1.707 0.7367 -0.1479 -0.0507 26997TIP3 H146096 3.501 10.763 1.648 0.3075 1.1062 1.5591 26997TIP3 H246097 3.618 10.693 1.715 0.7020 0.5184 0.2835 26998TIP3 OH246098 10.043 10.806 10.901 -0.5000 0.9385 -0.1163 26998TIP3 H146099 9.986 10.874 10.867 -0.8337 -0.5344 -2.7407 26998TIP3 H246100 10.131 10.832 10.874 -0.4212 1.1508 0.3384 26999TIP3 OH246101 4.751 9.040 0.369 0.3746 -0.0979 -0.1859 26999TIP3 H146102 4.797 8.971 0.416 -1.6707 -0.1516 1.9516 26999TIP3 H246103 4.819 9.085 0.319 2.8459 -0.0085 2.9191 27000TIP3 OH246104 7.007 11.827 12.969 0.0719 0.4219 0.0039 27000TIP3 H146105 6.982 11.834 13.061 0.5719 1.5775 0.0683 27000TIP3 H246106 6.928 11.850 12.921 0.2942 1.6014 0.1783 27001TIP3 OH246107 7.883 3.005 4.151 0.2333 0.1428 -0.3110 27001TIP3 H146108 7.886 3.038 4.062 -0.3226 1.2865 0.0673 27001TIP3 H246109 7.791 3.013 4.176 0.3826 -0.1713 0.3627 27002TIP3 OH246110 2.912 4.744 12.042 -1.1798 -0.2354 -0.3038 27002TIP3 H146111 2.855 4.676 12.079 -0.4336 0.0677 1.5148 27002TIP3 H246112 2.950 4.787 12.118 -0.1275 0.9508 -1.4542 27003TIP3 OH246113 0.532 1.255 13.138 0.2294 0.0348 0.2720 27003TIP3 H146114 0.510 1.237 13.229 -0.7029 -0.5675 -0.0509 27003TIP3 H246115 0.549 1.349 13.135 2.1393 -0.2197 1.4091 27004TIP3 OH246116 11.431 8.662 4.494 -0.0534 0.4921 -0.1999 27004TIP3 H146117 11.522 8.667 4.464 -0.0587 -0.6187 -0.4593 27004TIP3 H246118 11.413 8.748 4.533 1.5486 0.2650 1.1276 27005TIP3 OH246119 0.974 1.570 1.319 0.8967 -0.1630 -0.2069 27005TIP3 H146120 0.926 1.610 1.247 0.1091 2.2802 1.5501 27005TIP3 H246121 1.065 1.565 1.288 0.8846 2.3204 -0.8566 27006TIP3 OH246122 9.820 6.775 1.944 0.6386 -0.2392 0.1591 27006TIP3 H146123 9.871 6.826 1.882 -0.3689 1.6494 0.7988 27006TIP3 H246124 9.732 6.770 1.905 -0.2655 1.7650 1.7430 27007TIP3 OH246125 2.996 10.493 4.382 0.4803 -0.4440 0.6821 27007TIP3 H146126 3.038 10.499 4.468 -1.4924 -1.3228 1.7882 27007TIP3 H246127 3.005 10.580 4.344 0.3701 0.3234 2.3220 27008TIP3 OH246128 8.819 1.745 2.318 0.5319 -0.4751 -0.2837 27008TIP3 H146129 8.834 1.783 2.404 -1.2889 0.5873 -0.3797 27008TIP3 H246130 8.906 1.720 2.287 1.3937 0.5024 1.2317 27009TIP3 OH246131 9.592 3.028 2.476 -0.1720 -0.0534 0.1658 27009TIP3 H146132 9.680 3.035 2.513 -0.1679 0.4358 0.0596 27009TIP3 H246133 9.577 3.111 2.432 -0.7298 -0.0945 0.2711 27010TIP3 OH246134 1.722 7.883 11.110 0.5484 -0.0106 -0.4011 27010TIP3 H146135 1.788 7.814 11.115 1.1829 0.6267 0.2906 27010TIP3 H246136 1.642 7.838 11.083 1.3974 -0.6990 -1.8700 27011TIP3 OH246137 9.417 1.529 9.537 -0.1458 -0.4274 0.1194 27011TIP3 H146138 9.428 1.619 9.507 -3.6751 0.0819 -0.0246 27011TIP3 H246139 9.399 1.479 9.458 -1.0606 -0.6897 0.4815 27012TIP3 OH246140 2.706 2.624 3.822 0.0258 0.7276 -0.3381 27012TIP3 H146141 2.660 2.703 3.849 -0.8181 0.0928 0.1442 27012TIP3 H246142 2.755 2.650 3.743 -0.2481 1.7120 -0.1935 27013TIP3 OH246143 8.823 4.319 2.954 -0.1646 -0.5329 -0.0432 27013TIP3 H146144 8.754 4.329 2.889 -0.5430 -0.8587 0.3051 27013TIP3 H246145 8.866 4.236 2.931 1.0717 0.3824 -1.1496 27014TIP3 OH246146 0.318 3.186 1.903 -0.2203 -0.6820 0.4901 27014TIP3 H146147 0.231 3.157 1.875 0.0137 0.2655 -1.4132 27014TIP3 H246148 0.377 3.154 1.834 1.0184 -1.6741 1.9647 27015TIP3 OH246149 4.208 1.607 12.000 -0.0447 0.4541 0.2736 27015TIP3 H146150 4.166 1.571 11.922 -1.9506 1.7825 0.6095 27015TIP3 H246151 4.175 1.553 12.072 0.0424 0.5369 0.3752 27016TIP3 OH246152 9.759 11.890 11.702 -0.4329 -0.0711 -0.0288 27016TIP3 H146153 9.726 11.933 11.781 -0.5487 -2.6621 1.4368 27016TIP3 H246154 9.853 11.908 11.703 -0.6429 1.1800 -0.1882 27017TIP3 OH246155 5.099 0.732 11.026 0.3315 0.1893 -0.2410 27017TIP3 H146156 5.066 0.795 10.962 1.2195 1.6822 0.7315 27017TIP3 H246157 5.149 0.669 10.973 -1.2099 -0.1792 -1.3135 27018TIP3 OH246158 5.303 5.829 9.592 -0.0603 0.1573 0.4215 27018TIP3 H146159 5.399 5.830 9.583 0.0278 0.2164 1.2275 27018TIP3 H246160 5.288 5.790 9.678 -0.6854 1.8655 1.1387 27019TIP3 OH246161 8.645 8.954 12.536 0.0075 0.2163 0.4733 27019TIP3 H146162 8.663 8.973 12.628 3.0164 -0.5473 0.1477 27019TIP3 H246163 8.686 8.868 12.521 0.3943 0.7207 -1.7653 27020TIP3 OH246164 0.984 11.582 12.963 0.4374 -0.2244 -0.3263 27020TIP3 H146165 1.006 11.567 12.871 -1.2381 2.0736 -1.2020 27020TIP3 H246166 1.056 11.636 12.996 -0.8469 2.4050 -1.5381 27021TIP3 OH246167 10.875 3.945 3.675 0.0209 0.7587 -0.6576 27021TIP3 H146168 10.847 3.930 3.765 0.3296 -0.9087 -0.8099 27021TIP3 H246169 10.794 3.952 3.624 -0.1492 0.0378 -0.4905 27022TIP3 OH246170 0.823 6.639 0.997 0.6862 -0.4859 -0.7566 27022TIP3 H146171 0.791 6.725 0.971 1.1582 -0.1107 -0.1458 27022TIP3 H246172 0.886 6.614 0.929 2.0944 0.5909 0.0941 27023TIP3 OH246173 3.808 1.780 9.410 -0.2810 0.0837 0.1864 27023TIP3 H146174 3.864 1.759 9.484 0.3165 1.6341 0.2124 27023TIP3 H246175 3.819 1.706 9.350 0.2077 -0.5922 1.0886 27024TIP3 OH246176 0.467 3.877 2.109 -0.2511 0.3078 -0.1355 27024TIP3 H146177 0.466 3.825 2.028 -3.1781 0.1932 -0.1531 27024TIP3 H246178 0.410 3.952 2.089 1.6482 2.1036 0.7949 27025TIP3 OH246179 2.756 2.716 5.089 0.7551 -0.6406 0.3020 27025TIP3 H146180 2.672 2.761 5.098 1.5994 1.5454 -1.8608 27025TIP3 H246181 2.761 2.692 4.997 2.2571 -1.2742 0.5198 27026TIP3 OH246182 9.874 6.267 4.292 -0.5794 -0.0731 0.5790 27026TIP3 H146183 9.825 6.255 4.211 0.4602 -1.4651 0.1213 27026TIP3 H246184 9.824 6.218 4.358 -1.7017 1.4794 0.9348 27027TIP3 OH246185 0.174 11.961 12.305 -0.4717 -0.3951 0.3517 27027TIP3 H146186 0.111 12.013 12.255 0.1479 -0.1208 -0.1489 27027TIP3 H246187 0.139 11.872 12.301 -1.7507 0.0145 1.5505 27028TIP3 OH246188 0.842 10.940 5.458 -0.2429 0.2823 -0.1455 27028TIP3 H146189 0.899 11.008 5.494 -1.0520 0.3487 1.0584 27028TIP3 H246190 0.755 10.962 5.489 -1.1454 0.7039 -2.7317 27029TIP3 OH246191 2.976 2.429 1.633 -0.1884 0.2903 -0.3641 27029TIP3 H146192 2.966 2.347 1.586 -1.5651 1.1319 -1.6384 27029TIP3 H246193 2.979 2.404 1.726 0.2033 -1.2224 -0.7593 27030TIP3 OH246194 4.425 3.058 12.489 -0.7081 -0.3710 -0.1152 27030TIP3 H146195 4.511 3.075 12.528 -0.1675 -3.5928 0.4188 27030TIP3 H246196 4.436 3.076 12.396 -0.5769 2.6426 0.3875 27031TIP3 OH246197 2.439 9.553 2.250 -0.4320 -0.2260 0.4303 27031TIP3 H146198 2.358 9.517 2.287 -0.3267 -0.3515 0.5439 27031TIP3 H246199 2.508 9.494 2.282 -0.5047 -1.3647 -1.3590 27032TIP3 OH246200 10.268 0.264 2.324 -0.2375 -0.2113 0.4743 27032TIP3 H146201 10.181 0.285 2.290 0.2916 0.3140 -0.6039 27032TIP3 H246202 10.286 0.332 2.388 -0.5883 -0.2899 0.6605 27033TIP3 OH246203 8.478 3.495 12.359 -0.2760 0.0907 0.1234 27033TIP3 H146204 8.533 3.491 12.438 -0.9092 0.8765 0.6163 27033TIP3 H246205 8.538 3.473 12.288 0.7051 0.9862 0.6389 27034TIP3 OH246206 5.765 3.266 0.265 0.4437 0.2419 0.1923 27034TIP3 H146207 5.713 3.230 0.336 1.6710 -2.4486 -0.1528 27034TIP3 H246208 5.843 3.301 0.308 1.0604 -1.1390 0.2337 27035TIP3 OH246209 2.832 3.695 12.783 0.1835 -0.2718 -0.1257 27035TIP3 H146210 2.858 3.751 12.856 -1.8952 -2.5708 2.5531 27035TIP3 H246211 2.753 3.736 12.748 0.6731 0.3347 -0.5544 27036TIP3 OH246212 0.980 7.424 1.019 -0.4380 -0.4785 -0.0734 27036TIP3 H146213 0.930 7.452 1.096 -0.0933 -0.5251 0.1707 27036TIP3 H246214 0.920 7.366 0.972 -0.5644 -0.6596 0.2991 27037TIP3 OH246215 10.330 5.766 2.397 -0.2658 -0.6566 -0.2601 27037TIP3 H146216 10.358 5.701 2.461 -0.6673 -0.8891 -0.3175 27037TIP3 H246217 10.355 5.850 2.435 -0.5007 -0.7924 0.2058 27038TIP3 OH246218 2.748 0.539 1.816 -0.9613 0.0893 0.0180 27038TIP3 H146219 2.824 0.488 1.844 -0.5437 1.1406 0.8459 27038TIP3 H246220 2.672 0.489 1.846 -0.5678 -0.2263 0.4917 27039TIP3 OH246221 5.527 9.637 11.201 -0.1235 0.1976 0.0535 27039TIP3 H146222 5.602 9.690 11.228 -0.6441 1.0276 -0.0831 27039TIP3 H246223 5.565 9.553 11.177 0.5191 -0.1061 1.9615 27040TIP3 OH246224 1.328 11.570 4.549 0.0918 -0.0834 -0.7131 27040TIP3 H146225 1.297 11.490 4.592 0.0097 0.2285 -0.1908 27040TIP3 H246226 1.419 11.551 4.527 0.3925 0.0444 0.3421 27041TIP3 OH246227 7.704 5.853 11.323 -0.9265 -0.1093 -0.3446 27041TIP3 H146228 7.795 5.845 11.351 -0.6817 -0.9489 -1.3047 27041TIP3 H246229 7.710 5.876 11.230 -1.6857 -0.4656 -0.4870 27042TIP3 OH246230 1.598 3.226 9.260 0.0576 -0.1644 0.4187 27042TIP3 H146231 1.524 3.257 9.313 -0.3355 1.7033 -1.1029 27042TIP3 H246232 1.625 3.145 9.302 0.1024 1.3954 3.7986 27043TIP3 OH246233 8.069 3.852 12.784 -0.5423 -0.0550 0.6784 27043TIP3 H146234 8.150 3.880 12.740 0.1758 -1.2735 1.1601 27043TIP3 H246235 7.999 3.878 12.725 0.1459 1.6357 0.5505 27044TIP3 OH246236 5.782 11.378 9.355 0.1380 -0.3941 0.0041 27044TIP3 H146237 5.823 11.433 9.422 0.7830 1.0398 -1.5147 27044TIP3 H246238 5.689 11.382 9.374 0.1847 1.1388 -0.0065 27045TIP3 OH246239 8.280 0.285 1.157 0.1633 0.0565 -0.1764 27045TIP3 H146240 8.257 0.196 1.181 -0.2242 -0.0530 -0.9194 27045TIP3 H246241 8.349 0.310 1.218 0.3079 -0.7667 -0.0006 27046TIP3 OH246242 8.082 4.496 14.181 0.2598 -0.0433 -0.3576 27046TIP3 H146243 8.017 4.438 14.220 1.4703 -0.5621 0.9463 27046TIP3 H246244 8.157 4.440 14.164 1.6522 1.2007 1.3930 27047TIP3 OH246245 4.256 9.996 0.549 -0.2337 0.3438 -0.7183 27047TIP3 H146246 4.303 9.995 0.633 0.0267 0.6515 -0.8618 27047TIP3 H246247 4.320 9.964 0.485 -0.0556 1.2208 -0.9950 27048TIP3 OH246248 7.655 3.848 12.528 -0.1168 -0.2202 -0.0693 27048TIP3 H146249 7.685 3.847 12.437 1.0130 -0.3691 0.2854 27048TIP3 H246250 7.604 3.767 12.537 0.8273 -0.8515 -0.2370 27049TIP3 OH246251 5.934 2.624 10.072 -0.1722 -0.0802 -0.1921 27049TIP3 H146252 5.969 2.710 10.096 -1.9472 0.8998 -0.8877 27049TIP3 H246253 5.864 2.608 10.135 0.8313 -1.5661 0.6042 27050TIP3 OH246254 11.113 1.655 10.730 -0.2578 0.4767 0.1423 27050TIP3 H146255 11.084 1.565 10.720 -1.3167 0.6374 1.4086 27050TIP3 H246256 11.209 1.651 10.731 -0.2630 -0.4522 -1.0903 27051TIP3 OH246257 9.380 7.565 10.475 0.3464 -0.5596 0.5798 27051TIP3 H146258 9.310 7.502 10.458 -0.6612 0.7055 -0.1285 27051TIP3 H246259 9.338 7.634 10.526 1.2619 -0.1115 0.7505 27052TIP3 OH246260 10.627 6.843 13.092 0.0928 0.0300 0.3147 27052TIP3 H146261 10.613 6.923 13.040 -1.1280 0.2160 0.8729 27052TIP3 H246262 10.694 6.795 13.044 -0.3156 0.6288 -0.9277 27053TIP3 OH246263 11.393 11.078 9.400 0.1619 -0.2210 0.1918 27053TIP3 H146264 11.473 11.127 9.381 0.0164 0.9298 2.3157 27053TIP3 H246265 11.325 11.125 9.352 0.3234 0.5140 0.6700 27054TIP3 OH246266 7.518 7.871 0.858 0.3268 0.1392 0.6024 27054TIP3 H146267 7.598 7.922 0.847 -0.2065 0.9827 0.5673 27054TIP3 H246268 7.549 7.787 0.892 1.3634 -0.1062 -0.8660 27055TIP3 OH246269 3.979 0.569 4.015 0.2182 -1.2181 0.5685 27055TIP3 H146270 3.903 0.530 3.971 -1.6306 1.5903 1.0718 27055TIP3 H246271 3.975 0.534 4.104 -1.8589 0.4728 1.2325 27056TIP3 OH246272 5.075 10.124 3.804 0.4090 -0.3664 0.0827 27056TIP3 H146273 4.992 10.154 3.840 1.7080 3.4603 0.3915 27056TIP3 H246274 5.081 10.166 3.718 1.6681 -1.2831 -0.3178 27057TIP3 OH246275 3.037 2.275 2.926 0.5698 -0.0236 -0.3300 27057TIP3 H146276 3.131 2.261 2.918 0.4488 -0.1248 -1.7542 27057TIP3 H246277 3.001 2.187 2.933 0.5269 -0.0222 -0.5205 27058TIP3 OH246278 3.927 7.143 14.045 0.3413 -0.4651 0.8154 27058TIP3 H146279 3.972 7.070 14.002 0.5582 -1.3401 2.4392 27058TIP3 H246280 3.851 7.161 13.989 2.2179 0.5715 -1.6185 27059TIP3 OH246281 9.414 9.600 10.394 -0.4712 -0.0255 0.4165 27059TIP3 H146282 9.340 9.554 10.355 -0.6913 0.4793 0.2284 27059TIP3 H246283 9.490 9.546 10.374 -0.8516 -0.8357 1.0905 27060TIP3 OH246284 9.744 0.867 4.436 -0.5998 0.4607 0.4578 27060TIP3 H146285 9.761 0.842 4.527 -0.4337 0.6294 0.4712 27060TIP3 H246286 9.804 0.813 4.385 -1.6980 -0.7112 0.3446 27061TIP3 OH246287 11.870 4.719 3.876 0.2115 -0.2539 -0.3691 27061TIP3 H146288 11.900 4.690 3.790 -1.5328 -0.6170 -0.9013 27061TIP3 H246289 11.834 4.806 3.862 0.0690 -0.2453 0.0246 27062TIP3 OH246290 8.493 11.261 12.361 -0.0047 0.1409 -0.0674 27062TIP3 H146291 8.555 11.223 12.425 -0.9188 -0.7363 0.3266 27062TIP3 H246292 8.549 11.299 12.294 0.9780 -0.1202 0.5742 27063TIP3 OH246293 1.018 7.380 13.662 0.2813 0.5150 0.3779 27063TIP3 H146294 0.966 7.307 13.695 0.9780 1.2578 3.3849 27063TIP3 H246295 0.969 7.411 13.585 -0.9229 -1.9615 0.0355 27064TIP3 OH246296 7.019 12.122 2.788 0.0148 0.0701 0.7048 27064TIP3 H146297 6.933 12.127 2.747 0.2709 0.5350 0.2023 27064TIP3 H246298 7.036 12.028 2.797 -1.1259 -0.0314 2.0956 27065TIP3 OH246299 5.496 4.967 12.526 0.1525 -0.1533 -0.3575 27065TIP3 H146300 5.572 5.021 12.549 0.7685 -0.6979 -1.0272 27065TIP3 H246301 5.487 4.979 12.431 -0.8435 0.1986 -0.2263 27066TIP3 OH246302 10.044 2.634 12.415 0.2990 -0.0069 0.2864 27066TIP3 H146303 9.981 2.670 12.477 0.0655 -1.7162 1.0832 27066TIP3 H246304 10.129 2.661 12.448 0.1019 0.3861 0.4774 27067TIP3 OH246305 6.065 1.381 9.542 0.2664 0.2224 0.0125 27067TIP3 H146306 5.973 1.409 9.538 -0.0777 -0.7134 0.8958 27067TIP3 H246307 6.099 1.398 9.454 -0.1472 2.5292 0.2379 27068TIP3 OH246308 3.325 10.136 0.811 -0.6235 -0.0981 -0.3739 27068TIP3 H146309 3.232 10.138 0.790 -0.4915 -0.3240 -1.0040 27068TIP3 H246310 3.344 10.043 0.826 -0.0941 -0.3024 -2.1671 27069TIP3 OH246311 2.100 2.961 11.412 -0.2984 -0.1628 0.1828 27069TIP3 H146312 2.148 3.038 11.383 -1.6680 0.0451 -1.6412 27069TIP3 H246313 2.139 2.888 11.364 -0.9732 -0.1566 -0.3990 27070TIP3 OH246314 3.799 8.924 2.969 -0.0524 -0.3112 -0.0161 27070TIP3 H146315 3.760 9.007 2.993 0.4037 -0.8611 3.0498 27070TIP3 H246316 3.892 8.934 2.990 -0.0769 -1.7206 0.9058 27071TIP3 OH246317 10.660 5.888 12.853 -0.1217 0.0103 0.3519 27071TIP3 H146318 10.736 5.910 12.907 -2.9187 1.0992 4.3074 27071TIP3 H246319 10.641 5.796 12.874 1.5392 -1.2133 -2.8306 27072TIP3 OH246320 11.118 11.527 12.142 -0.3629 0.0648 0.2499 27072TIP3 H146321 11.134 11.534 12.048 -0.9984 0.0254 0.1288 27072TIP3 H246322 11.200 11.553 12.183 0.7161 -2.2387 -0.3422 27073TIP3 OH246323 4.335 11.017 4.874 -0.2012 -0.0577 0.1663 27073TIP3 H146324 4.271 10.952 4.848 1.3268 -1.3657 -0.4505 27073TIP3 H246325 4.324 11.025 4.969 1.2826 -3.2140 0.7318 27074TIP3 OH246326 2.344 7.136 12.716 0.2497 -0.3243 -0.7568 27074TIP3 H146327 2.320 7.071 12.783 0.0271 -0.2213 -0.7343 27074TIP3 H246328 2.284 7.209 12.732 -1.4596 -1.2349 -2.5436 27075TIP3 OH246329 7.851 10.766 2.049 0.1468 -0.2037 0.2500 27075TIP3 H146330 7.801 10.816 2.114 -1.8888 0.3065 -1.5718 27075TIP3 H246331 7.893 10.696 2.099 -1.5144 0.0281 2.0925 27076TIP3 OH246332 9.761 10.425 2.850 -0.0504 -0.0866 -0.9328 27076TIP3 H146333 9.751 10.331 2.866 -1.0407 0.0198 -0.8789 27076TIP3 H246334 9.811 10.431 2.769 -0.8271 -0.6781 -1.4688 27077TIP3 OH246335 3.913 1.012 3.798 0.3215 -0.1941 0.3754 27077TIP3 H146336 3.823 0.988 3.821 0.1812 0.6462 0.7362 27077TIP3 H246337 3.964 0.934 3.817 -0.6356 -1.4853 -1.9281 27078TIP3 OH246338 10.448 7.763 4.750 -0.0005 0.5612 -0.6706 27078TIP3 H146339 10.500 7.751 4.670 0.6039 1.4972 -0.4224 27078TIP3 H246340 10.468 7.686 4.803 0.8037 0.7035 -0.7566 27079TIP3 OH246341 7.996 11.947 12.232 -0.0813 0.9968 0.3446 27079TIP3 H146342 8.013 12.000 12.310 -0.6592 -0.7181 1.6956 27079TIP3 H246343 7.903 11.925 12.238 -0.0390 0.5243 -0.6169 27080TIP3 OH246344 1.818 10.949 2.149 -0.3398 0.6567 -0.1134 27080TIP3 H146345 1.837 10.856 2.161 -1.7671 0.0595 -2.0607 27080TIP3 H246346 1.866 10.992 2.220 -1.9547 -1.7764 2.7024 27081TIP3 OH246347 6.223 6.790 1.103 1.2137 0.5813 -0.5999 27081TIP3 H146348 6.155 6.858 1.104 1.3939 0.7821 -1.4332 27081TIP3 H246349 6.220 6.752 1.191 -2.8956 -2.2904 -1.6711 27082TIP3 OH246350 9.161 2.073 2.345 -0.3786 -0.3014 -0.0528 27082TIP3 H146351 9.253 2.064 2.367 0.8439 1.5155 -3.6665 27082TIP3 H246352 9.122 1.989 2.371 2.0986 -0.9398 2.0257 27083TIP3 OH246353 4.986 4.256 5.120 0.3479 -0.5059 0.2882 27083TIP3 H146354 5.068 4.302 5.140 0.0100 0.1842 0.1195 27083TIP3 H246355 4.993 4.173 5.167 -0.2239 0.8509 2.9730 27084TIP3 OH246356 1.546 2.990 3.421 -0.3167 -0.0883 -0.0014 27084TIP3 H146357 1.585 3.078 3.423 -1.7628 0.5828 -0.2085 27084TIP3 H246358 1.546 2.966 3.328 1.1215 -0.8193 0.1607 27085TIP3 OH246359 8.375 0.414 9.689 -0.3895 0.1333 0.3964 27085TIP3 H146360 8.459 0.369 9.678 -0.9330 -2.0499 3.7316 27085TIP3 H246361 8.323 0.386 9.613 0.1155 -3.0975 1.1154 27086TIP3 OH246362 11.845 0.249 1.696 -0.8929 -0.1390 0.2361 27086TIP3 H146363 11.784 0.176 1.703 -2.4620 1.2882 3.2034 27086TIP3 H246364 11.917 0.225 1.755 -1.0986 0.3943 0.7103 27087TIP3 OH246365 4.269 8.034 0.817 -0.1688 -0.5029 0.2639 27087TIP3 H146366 4.342 7.973 0.808 0.1277 -0.3497 1.4231 27087TIP3 H246367 4.245 8.057 0.728 0.8539 -0.9728 -0.1452 27088TIP3 OH246368 10.419 5.698 4.909 0.4059 -0.3547 0.0743 27088TIP3 H146369 10.331 5.734 4.920 0.2616 0.1543 -2.2411 27088TIP3 H246370 10.410 5.636 4.836 1.5943 -1.7853 1.0783 27089TIP3 OH246371 0.075 0.034 4.200 -0.1243 0.0915 -0.7729 27089TIP3 H146372 12.255 0.026 4.151 -0.5930 -0.7954 0.1020 27089TIP3 H246373 0.101 12.205 4.219 1.7219 0.2847 -2.0523 27090TIP3 OH246374 3.585 10.481 0.720 0.4031 -0.0173 0.4602 27090TIP3 H146375 3.580 10.527 0.804 0.8315 2.9891 -1.0295 27090TIP3 H246376 3.496 10.450 0.704 0.1691 -0.0267 1.6591 27091TIP3 OH246377 0.657 1.737 10.973 -0.9305 0.1178 0.0818 27091TIP3 H146378 0.635 1.712 11.063 1.9364 1.0480 1.1772 27091TIP3 H246379 0.722 1.673 10.946 -1.4810 0.0811 -1.1969 27092TIP3 OH246380 11.383 2.845 10.818 -0.2774 -0.0081 -0.3995 27092TIP3 H146381 11.400 2.934 10.851 1.6822 -0.3480 -0.3611 27092TIP3 H246382 11.445 2.834 10.746 -0.8178 -1.1955 -0.7016 27093TIP3 OH246383 8.882 3.111 2.454 0.2343 0.1631 0.2395 27093TIP3 H146384 8.805 3.062 2.483 0.4606 0.3890 1.2278 27093TIP3 H246385 8.846 3.192 2.418 -0.0047 0.1710 0.4939 27094TIP3 OH246386 0.117 2.740 9.650 -0.2345 -0.1833 -0.2705 27094TIP3 H146387 0.176 2.727 9.576 0.8645 -0.5210 0.6481 27094TIP3 H246388 0.169 2.789 9.714 -1.1647 0.0963 0.2859 27095TIP3 OH246389 10.502 10.142 3.996 0.7671 -0.2262 0.5004 27095TIP3 H146390 10.497 10.129 3.902 -2.3933 -1.5541 0.7330 27095TIP3 H246391 10.436 10.083 4.032 4.5738 -3.0507 3.9341 27096TIP3 OH246392 5.118 9.214 11.610 0.5207 0.1771 0.2709 27096TIP3 H146393 5.079 9.267 11.541 -1.0008 -1.4642 -0.1963 27096TIP3 H246394 5.124 9.273 11.685 0.0013 1.3283 -0.5617 27097TIP3 OH246395 5.390 10.946 1.633 -0.1306 -0.4514 0.4212 27097TIP3 H146396 5.439 11.026 1.612 -1.2987 0.3269 0.5993 27097TIP3 H246397 5.343 10.925 1.552 -1.5258 0.2937 1.0090 27098TIP3 OH246398 0.887 11.792 4.627 -0.2649 -0.1748 -0.1935 27098TIP3 H146399 0.804 11.778 4.582 -0.2552 0.5804 -0.4537 27098TIP3 H246400 0.881 11.737 4.705 -2.1298 1.8341 1.2124 27099TIP3 OH246401 10.837 5.625 14.193 -0.0770 0.6380 0.1203 27099TIP3 H146402 10.801 5.710 14.170 -3.8735 -1.3180 -2.0643 27099TIP3 H246403 10.764 5.576 14.229 1.3184 -2.4165 -0.8202 27100TIP3 OH246404 5.581 6.472 1.272 -0.1328 -0.4694 0.1797 27100TIP3 H146405 5.581 6.535 1.344 0.5890 -1.3685 0.9836 27100TIP3 H246406 5.611 6.521 1.197 -1.8158 0.7452 0.2324 27101TIP3 OH246407 0.302 3.248 3.645 -0.1656 -0.0553 0.5053 27101TIP3 H146408 0.356 3.281 3.573 0.4714 -1.2915 0.3853 27101TIP3 H246409 0.230 3.310 3.652 0.0725 0.3947 -0.8347 27102TIP3 OH246410 0.436 10.310 13.553 0.1254 -0.3825 -0.4112 27102TIP3 H146411 0.414 10.224 13.517 0.2109 -0.1145 -1.1148 27102TIP3 H246412 0.354 10.342 13.590 -0.1144 -0.3991 -0.9181 27103TIP3 OH246413 6.886 0.103 11.037 -0.2132 -0.3746 -0.1811 27103TIP3 H146414 6.794 0.127 11.044 -0.2688 -0.5301 -0.4105 27103TIP3 H246415 6.923 0.164 10.973 -0.2143 -0.4847 -0.2866 27104TIP3 OH246416 7.631 4.144 13.029 0.3284 -0.7327 0.0353 27104TIP3 H146417 7.588 4.111 12.950 0.0734 -2.1519 0.7452 27104TIP3 H246418 7.724 4.127 13.015 0.2905 -0.9224 0.0174 27105TIP3 OH246419 3.735 7.378 10.201 -0.6832 0.4419 0.4521 27105TIP3 H146420 3.757 7.460 10.246 -0.8618 1.0382 -0.5223 27105TIP3 H246421 3.756 7.394 10.109 -1.4787 -0.3241 0.1163 27106TIP3 OH246422 1.129 4.645 0.788 -0.3253 -0.1493 0.1106 27106TIP3 H146423 1.163 4.731 0.816 0.0347 0.0241 -0.8413 27106TIP3 H246424 1.207 4.591 0.778 -0.4361 -0.1627 -0.7067 27107TIP3 OH246425 11.502 0.838 10.123 -0.1684 -0.1565 -0.2405 27107TIP3 H146426 11.427 0.778 10.129 0.0493 -0.4351 -0.3021 27107TIP3 H246427 11.526 0.856 10.214 -1.3412 1.2349 -0.1704 27108TIP3 OH246428 7.438 9.003 0.997 -0.0297 0.3267 -0.2378 27108TIP3 H146429 7.425 9.095 0.976 1.3880 0.6315 0.1469 27108TIP3 H246430 7.394 8.956 0.926 1.2216 1.3162 -1.7218 27109TIP3 OH246431 0.201 0.787 2.158 0.1418 -0.3759 0.2307 27109TIP3 H146432 0.115 0.790 2.202 -0.0055 -1.9359 0.1088 27109TIP3 H246433 0.184 0.822 2.071 -0.4415 -0.8702 0.1353 27110TIP3 OH246434 5.155 4.692 0.077 -0.1284 -0.0166 -0.1661 27110TIP3 H146435 5.160 4.649 0.163 -2.1807 0.4563 0.2509 27110TIP3 H246436 5.226 4.652 0.026 2.7564 1.3945 2.4315 27111TIP3 OH246437 6.229 4.026 4.552 -0.7013 -0.1797 -0.1864 27111TIP3 H146438 6.242 4.061 4.640 0.2132 1.1612 -0.8258 27111TIP3 H246439 6.317 4.016 4.516 -1.1044 1.4326 -1.7436 27112TIP3 OH246440 3.107 10.606 9.863 0.0487 0.5021 0.2978 27112TIP3 H146441 3.107 10.522 9.909 2.2516 0.1053 -0.2910 27112TIP3 H246442 3.016 10.619 9.836 -0.7304 -0.6620 2.1895 27113TIP3 OH246443 0.859 5.348 14.033 -0.4549 -0.2255 -0.5208 27113TIP3 H146444 0.912 5.291 14.089 0.8878 2.6901 1.4115 27113TIP3 H246445 0.799 5.288 13.989 0.4039 -3.0515 1.8019 27114TIP3 OH246446 1.847 8.900 10.381 1.0310 0.2141 -0.0606 27114TIP3 H146447 1.844 8.854 10.297 -0.4175 -1.0232 0.6342 27114TIP3 H246448 1.826 8.991 10.359 -1.7560 -0.5164 -0.7949 27115TIP3 OH246449 7.542 3.148 9.812 0.1491 -0.2121 -0.0472 27115TIP3 H146450 7.592 3.071 9.785 -1.7929 -1.4636 -0.2786 27115TIP3 H246451 7.489 3.170 9.735 0.2188 0.9866 0.2304 27116TIP3 OH246452 2.905 8.409 2.528 -0.4285 -0.1520 -0.2129 27116TIP3 H146453 2.911 8.315 2.511 1.7959 -0.4356 1.6902 27116TIP3 H246454 2.825 8.420 2.578 -0.4421 -1.1310 -0.0025 27117TIP3 OH246455 11.131 0.382 11.515 -0.8888 0.0008 0.5600 27117TIP3 H146456 11.065 0.368 11.447 0.0291 -1.9153 -0.0170 27117TIP3 H246457 11.174 0.464 11.490 0.7730 -1.6185 -2.4565 27118TIP3 OH246458 0.873 7.536 9.970 0.3195 -0.4581 -0.5558 27118TIP3 H146459 0.854 7.474 9.900 -0.2715 -0.7509 -0.1435 27118TIP3 H246460 0.807 7.517 10.037 -0.7120 1.4498 -0.9529 27119TIP3 OH246461 11.065 3.668 5.228 -0.2363 0.5492 0.3160 27119TIP3 H146462 11.002 3.698 5.162 -0.4513 -1.7629 -0.6150 27119TIP3 H246463 11.136 3.733 5.224 0.0358 0.2098 -2.6573 27120TIP3 OH246464 5.221 6.637 1.917 -0.1687 0.3674 0.2324 27120TIP3 H146465 5.314 6.659 1.916 0.3628 -1.6317 1.2181 27120TIP3 H246466 5.218 6.543 1.904 -2.1231 0.4852 -0.5558 27121TIP3 OH246467 9.479 2.551 12.389 0.3304 0.1254 0.0956 27121TIP3 H146468 9.469 2.642 12.417 -1.1259 0.3737 -1.0956 27121TIP3 H246469 9.522 2.508 12.463 -2.0049 1.0372 2.1429 27122TIP3 OH246470 3.010 5.580 12.914 -0.2449 0.4129 -0.0953 27122TIP3 H146471 3.047 5.583 13.002 0.2015 -0.6640 -0.2291 27122TIP3 H246472 3.032 5.665 12.875 0.9467 0.2947 0.2804 27123TIP3 OH246473 10.611 4.603 10.281 -0.1979 -0.1017 0.8214 27123TIP3 H146474 10.657 4.682 10.310 -0.4104 0.0671 0.7100 27123TIP3 H246475 10.595 4.554 10.362 -0.2260 0.0594 0.9153 27124TIP3 OH246476 11.211 4.956 0.789 -0.5641 0.2300 -0.0958 27124TIP3 H146477 11.148 5.004 0.737 -0.1271 1.6106 0.5771 27124TIP3 H246478 11.187 4.975 0.880 -0.9589 -1.6396 0.2322 27125TIP3 OH246479 7.172 5.464 4.614 0.2483 0.1454 -0.4486 27125TIP3 H146480 7.146 5.372 4.606 1.4169 -0.5376 2.3267 27125TIP3 H246481 7.258 5.468 4.572 -0.7416 0.5761 -2.5795 27126TIP3 OH246482 3.477 4.279 1.578 0.5306 0.1310 -0.1338 27126TIP3 H146483 3.493 4.362 1.624 -0.2288 0.3058 -0.1625 27126TIP3 H246484 3.427 4.305 1.500 -2.1602 -0.5960 1.2350 27127TIP3 OH246485 10.546 11.427 0.149 0.0488 0.2981 0.3776 27127TIP3 H146486 10.616 11.361 0.144 0.8199 1.1038 0.1636 27127TIP3 H246487 10.472 11.386 0.104 1.0012 0.1490 -1.1334 27128TIP3 OH246488 0.309 1.719 3.744 0.7144 -0.4181 0.4384 27128TIP3 H146489 0.348 1.807 3.742 0.4665 -0.2451 1.7717 27128TIP3 H246490 0.265 1.709 3.660 1.2773 0.4885 0.0241 27129TIP3 OH246491 4.562 11.730 14.076 -0.5877 0.1328 -0.1275 27129TIP3 H146492 4.549 11.759 13.986 -0.9711 -1.3418 -0.5685 27129TIP3 H246493 4.571 11.635 14.070 0.7704 0.1303 1.2425 27130TIP3 OH246494 11.182 12.093 12.603 -0.2403 0.1027 0.1834 27130TIP3 H146495 11.115 12.100 12.671 1.4503 -0.7706 2.0308 27130TIP3 H246496 11.234 12.173 12.612 1.0642 -0.8280 1.1618 27131TIP3 OH246497 10.982 7.519 4.632 0.1943 0.1894 -0.3053 27131TIP3 H146498 10.931 7.591 4.595 -1.3318 -1.7204 -2.1948 27131TIP3 H246499 10.938 7.498 4.714 -0.3696 0.3355 -0.5675 27132TIP3 OH246500 7.412 2.618 5.262 -0.4381 -0.2849 0.1706 27132TIP3 H146501 7.388 2.574 5.181 1.0490 -1.7011 0.4474 27132TIP3 H246502 7.508 2.622 5.260 -0.1257 -2.6619 2.9164 27133TIP3 OH246503 7.576 7.312 10.677 0.7190 -0.0748 -0.5434 27133TIP3 H146504 7.504 7.348 10.730 1.4600 1.2812 -0.4078 27133TIP3 H246505 7.534 7.283 10.596 -0.2524 -1.0734 0.2775 27134TIP3 OH246506 6.556 4.029 13.001 0.7343 0.4954 -0.7014 27134TIP3 H146507 6.608 4.067 13.072 0.1849 2.6258 -1.3590 27134TIP3 H246508 6.591 3.941 12.990 1.3997 0.3997 1.6304 27135TIP3 OH246509 11.845 10.453 4.557 -0.4976 0.2418 0.0470 27135TIP3 H146510 11.807 10.510 4.490 -2.5083 -1.5944 -0.5047 27135TIP3 H246511 11.830 10.365 4.524 -0.6918 -0.6930 2.4731 27136TIP3 OH246512 0.707 7.516 4.110 0.7066 -0.3200 -0.5825 27136TIP3 H146513 0.659 7.463 4.045 -0.1403 -0.2676 -0.0128 27136TIP3 H246514 0.639 7.560 4.160 1.3834 0.5302 -0.3826 27137TIP3 OH246515 4.791 4.173 11.436 -0.2997 0.1430 -0.6574 27137TIP3 H146516 4.848 4.125 11.376 0.8995 1.1067 -0.3440 27137TIP3 H246517 4.817 4.142 11.523 -1.8618 -1.0720 -0.5769 27138TIP3 OH246518 11.058 10.343 2.287 0.2574 0.4925 -0.1543 27138TIP3 H146519 11.094 10.255 2.298 -1.3509 -0.1433 0.3326 27138TIP3 H246520 10.986 10.347 2.350 2.0236 3.1970 1.9671 27139TIP3 OH246521 7.054 0.850 10.926 0.1161 0.3226 -0.4508 27139TIP3 H146522 6.989 0.897 10.875 -1.5550 -0.1384 1.1793 27139TIP3 H246523 7.021 0.851 11.016 2.0175 -0.5285 0.3270 27140TIP3 OH246524 5.367 6.161 10.245 -0.5473 0.4495 0.3294 27140TIP3 H146525 5.426 6.232 10.270 -0.3873 1.3775 -2.3863 27140TIP3 H246526 5.282 6.186 10.281 0.1027 0.4791 1.9158 27141TIP3 OH246527 0.823 0.593 2.327 0.1393 -0.1292 -0.1166 27141TIP3 H146528 0.824 0.659 2.397 0.4804 0.1285 -0.3610 27141TIP3 H246529 0.851 0.512 2.369 0.3976 0.0373 0.0314 27142TIP3 OH246530 0.128 3.818 1.978 -0.5478 0.2097 -0.1258 27142TIP3 H146531 0.187 3.807 2.052 -0.6116 1.2142 0.0982 27142TIP3 H246532 0.054 3.867 2.014 -0.3355 1.1809 -0.9548 27143TIP3 OH246533 10.603 0.415 4.411 -0.4190 -0.1705 -0.6046 27143TIP3 H146534 10.588 0.476 4.339 -1.6698 1.9970 1.3149 27143TIP3 H246535 10.541 0.443 4.479 1.3581 -1.4299 1.7002 27144TIP3 OH246536 8.396 9.485 13.654 0.7323 -0.1013 -0.6378 27144TIP3 H146537 8.301 9.498 13.655 0.8682 1.3376 -1.9534 27144TIP3 H246538 8.431 9.565 13.692 1.4357 -0.2883 -0.8900 27145TIP3 OH246539 2.162 3.922 0.300 0.0290 0.0317 -0.6043 27145TIP3 H146540 2.074 3.935 0.264 0.3883 1.3063 -1.0607 27145TIP3 H246541 2.193 4.010 0.320 0.6066 -0.5086 1.0363 27146TIP3 OH246542 11.608 10.917 13.595 -0.3474 -0.1881 0.5793 27146TIP3 H146543 11.551 10.993 13.608 1.4105 1.3803 -0.4183 27146TIP3 H246544 11.570 10.873 13.519 -1.4853 -0.4432 1.2658 27147TIP3 OH246545 3.813 8.496 10.834 -0.0065 0.8380 -0.0882 27147TIP3 H146546 3.825 8.588 10.858 1.4799 1.4980 -2.9268 27147TIP3 H246547 3.892 8.474 10.784 -0.3393 -2.0063 0.4859 27148TIP3 OH246548 8.183 7.803 11.324 -0.5776 0.4294 0.3078 27148TIP3 H146549 8.126 7.763 11.259 0.5385 -1.1776 0.2725 27148TIP3 H246550 8.193 7.894 11.294 0.5731 -0.4671 -2.2831 27149TIP3 OH246551 12.192 1.605 11.646 -0.4267 0.4565 -0.0478 27149TIP3 H146552 12.156 1.661 11.714 -0.0345 0.6477 0.0023 27149TIP3 H246553 12.253 1.661 11.598 -1.2060 0.5196 -0.9910 27150TIP3 OH246554 10.529 2.191 2.932 0.1897 -0.0105 -0.0826 27150TIP3 H146555 10.471 2.251 2.980 0.9620 0.0111 0.8650 27150TIP3 H246556 10.504 2.104 2.964 0.7152 0.0041 0.3707 27151TIP3 OH246557 9.596 4.538 13.347 -0.6758 0.7652 0.2529 27151TIP3 H146558 9.534 4.589 13.400 0.9467 3.1691 -0.0003 27151TIP3 H246559 9.670 4.597 13.335 1.3293 -1.7061 -0.1555 27152TIP3 OH246560 7.023 1.846 4.475 0.2435 0.3705 0.0423 27152TIP3 H146561 7.025 1.791 4.396 2.5886 -1.9240 1.5391 27152TIP3 H246562 6.937 1.830 4.513 0.2277 -0.9653 -0.4864 27153TIP3 OH246563 5.699 0.700 10.021 -0.1347 0.0718 -0.0414 27153TIP3 H146564 5.775 0.733 10.069 0.5489 -1.2827 -0.1581 27153TIP3 H246565 5.628 0.760 10.045 0.4661 0.1298 1.7410 27154TIP3 OH246566 0.227 9.437 2.440 -0.1996 -0.2666 0.3533 27154TIP3 H146567 0.169 9.368 2.407 0.2406 -0.2431 -0.4981 27154TIP3 H246568 0.220 9.507 2.375 0.4213 -0.0677 0.4941 27155TIP3 OH246569 5.441 4.177 2.224 -0.3196 -0.3458 -0.1757 27155TIP3 H146570 5.354 4.215 2.217 -0.2045 0.0086 0.2563 27155TIP3 H246571 5.470 4.199 2.313 0.5084 0.1873 -0.5634 27156TIP3 OH246572 3.394 4.472 11.886 -0.0580 -0.1221 0.0371 27156TIP3 H146573 3.416 4.379 11.883 1.1046 0.1455 -0.4369 27156TIP3 H246574 3.425 4.502 11.972 0.8138 0.0917 -0.3330 27157TIP3 OH246575 6.129 6.515 14.095 0.6328 0.0104 0.3229 27157TIP3 H146576 6.148 6.546 14.183 0.8549 1.0453 -0.0765 27157TIP3 H246577 6.166 6.582 14.037 -0.6778 0.0202 -0.5368 27158TIP3 OH246578 8.840 6.466 3.782 -0.0834 -0.1180 0.0119 27158TIP3 H146579 8.794 6.407 3.841 -0.4494 -0.6004 -0.7354 27158TIP3 H246580 8.804 6.446 3.696 1.3345 -0.3175 -0.5602 27159TIP3 OH246581 1.462 11.379 14.133 0.2617 0.0949 -0.3035 27159TIP3 H146582 1.417 11.389 14.217 -0.8209 1.1672 -0.9693 27159TIP3 H246583 1.547 11.341 14.155 -0.2879 -0.3203 1.1886 27160TIP3 OH246584 12.151 8.992 8.916 -0.7414 0.3186 -0.2346 27160TIP3 H146585 12.082 9.042 8.871 -1.0421 -1.3192 -1.7232 27160TIP3 H246586 12.220 9.056 8.932 -0.8596 1.1486 -2.6002 27161TIP3 OH246587 2.110 0.666 4.184 0.7540 0.2372 0.6384 27161TIP3 H146588 2.095 0.610 4.108 1.9594 0.0758 0.5025 27161TIP3 H246589 2.079 0.753 4.156 0.3086 -0.0248 0.3035 27162TIP3 OH246590 6.490 2.339 1.195 -0.7390 0.3349 0.5155 27162TIP3 H146591 6.397 2.332 1.218 -0.7611 2.1675 1.1895 27162TIP3 H246592 6.494 2.417 1.139 0.4188 0.3933 0.6619 27163TIP3 OH246593 3.560 2.764 0.928 -0.6419 -0.4974 0.3347 27163TIP3 H146594 3.607 2.681 0.935 -0.2514 -0.2964 0.1078 27163TIP3 H246595 3.479 2.742 0.882 -0.2114 -0.6271 -0.3822 27164TIP3 OH246596 1.832 10.541 12.763 0.0539 0.2629 -0.1743 27164TIP3 H146597 1.778 10.607 12.807 1.4153 0.5074 1.2398 27164TIP3 H246598 1.815 10.554 12.670 -1.9554 0.6115 0.1839 27165TIP3 OH246599 0.760 8.377 5.810 -0.1089 -0.5749 1.3383 27165TIP3 H146600 0.693 8.335 5.864 -0.9676 0.4255 1.0780 27165TIP3 H246601 0.744 8.344 5.721 -1.2024 0.7348 1.0112 27166TIP3 OH246602 4.421 1.409 12.422 -0.3617 -0.9519 -0.4121 27166TIP3 H146603 4.467 1.453 12.493 -0.7450 0.4349 -1.0077 27166TIP3 H246604 4.350 1.361 12.465 -0.1183 -0.7539 0.2106 27167TIP3 OH246605 6.242 5.012 0.654 -0.1138 0.2774 0.3619 27167TIP3 H146606 6.321 4.998 0.706 -0.0292 -0.1881 0.1055 27167TIP3 H246607 6.253 4.958 0.576 -0.7126 0.1535 0.3544 27168TIP3 OH246608 7.339 12.138 1.631 -0.0896 0.5800 0.2519 27168TIP3 H146609 7.322 12.157 1.539 0.9498 1.8526 0.2963 27168TIP3 H246610 7.253 12.135 1.672 -0.4956 1.2383 -0.5386 27169TIP3 OH246611 0.474 3.669 11.594 -0.3325 -0.0065 0.7845 27169TIP3 H146612 0.504 3.621 11.671 0.3870 -1.5068 -0.3840 27169TIP3 H246613 0.553 3.712 11.561 -0.6636 0.7345 0.9227 27170TIP3 OH246614 1.006 2.734 0.961 -0.0873 0.6393 -0.1204 27170TIP3 H146615 1.048 2.702 1.041 -0.6480 -0.5378 -0.2710 27170TIP3 H246616 1.078 2.769 0.909 0.3802 0.7817 0.6033 27171TIP3 OH246617 1.445 0.944 3.035 -0.1352 0.0617 0.3467 27171TIP3 H146618 1.419 0.889 2.961 0.3974 -1.1862 1.0529 27171TIP3 H246619 1.374 1.008 3.044 -0.9434 -0.7245 -0.2905 27172TIP3 OH246620 3.154 3.628 1.405 -0.3134 -0.2546 -0.3620 27172TIP3 H146621 3.234 3.628 1.457 -0.5563 0.0283 0.0134 27172TIP3 H246622 3.150 3.540 1.368 1.7395 0.5454 -2.8110 27173TIP3 OH246623 10.687 8.980 3.941 -0.5475 -0.1855 -0.5418 27173TIP3 H146624 10.623 9.051 3.930 -0.8189 0.1035 2.2435 27173TIP3 H246625 10.633 8.901 3.948 -0.5589 -0.0931 0.5968 27174TIP3 OH246626 9.823 9.387 11.774 0.0092 0.6637 0.1636 27174TIP3 H146627 9.737 9.408 11.740 -0.1092 0.9426 0.6255 27174TIP3 H246628 9.883 9.401 11.700 -0.2229 1.4067 0.1120 27175TIP3 OH246629 9.549 4.144 1.038 -0.2720 -0.3203 -0.3742 27175TIP3 H146630 9.637 4.164 1.071 0.1999 -0.6486 -1.3695 27175TIP3 H246631 9.547 4.185 0.951 -1.0163 -0.5287 -0.4608 27176TIP3 OH246632 12.205 4.446 2.630 -0.3798 -0.1860 -0.1226 27176TIP3 H146633 12.113 4.424 2.644 -0.4492 0.5516 0.6686 27176TIP3 H246634 12.205 4.511 2.560 -0.1695 -2.5963 -2.5324 27177TIP3 OH246635 7.158 0.683 9.610 -0.2873 -0.3529 -0.0354 27177TIP3 H146636 7.178 0.727 9.528 -2.0870 -1.1673 -0.9825 27177TIP3 H246637 7.242 0.653 9.643 0.4488 -0.3083 -1.7685 27178TIP3 OH246638 9.173 2.992 0.215 -1.0018 -0.1034 -0.1488 27178TIP3 H146639 9.079 2.969 0.214 -1.0692 0.1707 -0.0571 27178TIP3 H246640 9.176 3.081 0.181 -0.9660 0.6295 1.7182 27179TIP3 OH246641 8.274 3.271 13.845 0.9481 -0.4220 -0.2251 27179TIP3 H146642 8.211 3.322 13.896 0.7661 -1.9262 1.1199 27179TIP3 H246643 8.340 3.335 13.818 -1.1658 1.2189 -1.7753 27180TIP3 OH246644 5.155 4.957 10.701 -0.0862 -0.2517 0.0075 27180TIP3 H146645 5.187 4.923 10.785 0.4435 0.0631 -0.0656 27180TIP3 H246646 5.061 4.941 10.703 -0.0313 -0.5271 0.5318 27181TIP3 OH246647 11.208 9.349 11.726 0.4035 -0.4605 -0.3231 27181TIP3 H146648 11.196 9.278 11.662 -2.7820 0.7020 -1.1900 27181TIP3 H246649 11.213 9.428 11.672 2.2617 0.1892 0.7189 27182TIP3 OH246650 6.330 11.937 3.105 0.0030 0.4973 -0.0941 27182TIP3 H146651 6.386 12.007 3.138 1.8178 0.3303 -2.5531 27182TIP3 H246652 6.300 11.891 3.184 3.3236 0.6115 1.4150 27183TIP3 OH246653 11.297 4.444 2.382 -0.0423 0.1482 -0.5734 27183TIP3 H146654 11.379 4.451 2.333 0.2337 -0.1438 -0.1652 27183TIP3 H246655 11.231 4.486 2.327 0.8518 2.7736 0.2277 27184TIP3 OH246656 2.443 11.885 5.454 0.2799 -0.6463 -0.3789 27184TIP3 H146657 2.466 11.977 5.442 1.6339 -0.9248 -0.0627 27184TIP3 H246658 2.464 11.866 5.545 -0.4898 -1.1399 -0.2923 27185TIP3 OH246659 11.020 11.246 1.023 -0.2093 0.3208 -0.1149 27185TIP3 H146660 10.954 11.264 1.090 -1.3553 -3.4875 -0.0069 27185TIP3 H246661 10.970 11.221 0.946 1.1166 0.3328 -1.0131 27186TIP3 OH246662 4.758 4.214 3.990 0.0727 0.2235 -0.3929 27186TIP3 H146663 4.814 4.290 3.974 -0.9562 1.0717 -0.1593 27186TIP3 H246664 4.726 4.227 4.080 -0.1182 -0.4812 -0.3572 27187TIP3 OH246665 10.490 0.985 1.895 -0.4228 -0.0898 0.3093 27187TIP3 H146666 10.423 0.955 1.956 -1.3846 0.4744 -0.4431 27187TIP3 H246667 10.509 0.909 1.840 -0.7001 -0.1511 0.3003 27188TIP3 OH246668 12.099 1.792 2.558 0.3555 0.1411 -0.3545 27188TIP3 H146669 12.024 1.796 2.498 0.7573 -2.8917 -1.2246 27188TIP3 H246670 12.176 1.797 2.501 0.7886 0.1618 0.2234 27189TIP3 OH246671 0.308 4.662 4.800 0.2495 -0.4117 0.5091 27189TIP3 H146672 0.337 4.729 4.861 1.5058 0.3427 -0.8533 27189TIP3 H246673 0.379 4.598 4.799 0.8135 0.1942 -1.0162 27190TIP3 OH246674 8.301 3.716 4.940 -0.3403 -0.4262 0.4833 27190TIP3 H146675 8.252 3.673 4.870 0.7313 0.0713 -0.6306 27190TIP3 H246676 8.276 3.808 4.934 -1.0730 -0.5439 1.5021 27191TIP3 OH246677 9.227 5.246 2.535 -0.0975 0.3129 -0.1721 27191TIP3 H146678 9.288 5.243 2.609 0.2224 -0.3049 -0.4518 27191TIP3 H246679 9.274 5.294 2.467 -0.2536 0.5699 -0.0999 27192TIP3 OH246680 8.122 1.148 4.725 0.5957 -0.4216 -0.2356 27192TIP3 H146681 8.159 1.213 4.784 -1.8039 1.6436 -0.8539 27192TIP3 H246682 8.055 1.103 4.777 0.7041 -0.8613 -0.4671 27193TIP3 OH246683 1.965 8.324 4.231 0.0673 0.4036 -0.1559 27193TIP3 H146684 1.895 8.265 4.203 1.6714 -0.5412 -2.5438 27193TIP3 H246685 2.006 8.280 4.305 0.7262 -1.1594 -1.4003 27194TIP3 OH246686 3.930 6.196 0.596 0.6703 -0.2471 -0.1449 27194TIP3 H146687 3.858 6.222 0.538 0.0188 -1.2025 0.1944 27194TIP3 H246688 3.923 6.101 0.600 1.1013 -0.2439 0.9852 27195TIP3 OH246689 2.052 0.169 3.723 0.2659 -1.2933 -0.6792 27195TIP3 H146690 1.997 0.091 3.730 0.8678 -1.7039 -0.3204 27195TIP3 H246691 1.992 0.240 3.703 -0.4462 -1.6587 0.0941 27196TIP3 OH246692 0.587 0.251 1.585 -0.2138 0.2482 -0.2399 27196TIP3 H146693 0.504 0.207 1.603 0.1962 -0.7205 -0.6401 27196TIP3 H246694 0.562 0.334 1.544 -0.9825 -0.2008 -0.7033 27197TIP3 OH246695 6.683 0.464 0.486 0.5012 -0.0794 0.2503 27197TIP3 H146696 6.655 0.372 0.493 -0.6819 0.2508 0.0598 27197TIP3 H246697 6.759 0.471 0.544 -0.7613 -0.6365 2.0347 27198TIP3 OH246698 0.772 7.160 10.646 0.0015 -0.3510 -0.2391 27198TIP3 H146699 0.775 7.201 10.732 1.2913 0.9483 -0.8557 27198TIP3 H246700 0.731 7.225 10.589 -0.5892 -1.0839 -0.6674 27199TIP3 OH246701 2.527 11.098 11.566 -0.6038 -0.8786 -0.1760 27199TIP3 H146702 2.493 11.148 11.492 -1.3704 -1.1776 -0.0318 27199TIP3 H246703 2.489 11.011 11.556 0.5866 -1.4039 -0.3371 27200TIP3 OH246704 6.392 4.269 13.292 -0.6547 0.2165 0.1083 27200TIP3 H146705 6.366 4.213 13.219 0.2320 0.0980 -0.1257 27200TIP3 H246706 6.484 4.289 13.276 -0.1070 -0.7443 1.7710 27201TIP3 OH246707 4.517 9.260 12.491 0.2480 0.6872 0.3317 27201TIP3 H146708 4.604 9.290 12.518 0.2168 -0.3417 1.6824 27201TIP3 H246709 4.520 9.165 12.498 -0.8600 0.6085 -0.0127 27202TIP3 OH246710 10.708 10.156 12.269 -0.1013 0.9489 -0.0736 27202TIP3 H146711 10.623 10.154 12.224 -1.2848 -0.4347 2.0127 27202TIP3 H246712 10.703 10.232 12.327 -1.6483 -1.1294 2.8380 27203TIP3 OH246713 10.852 5.942 9.977 -0.4208 0.0462 -0.1482 27203TIP3 H146714 10.924 5.991 9.939 -0.8991 0.3092 -0.7270 27203TIP3 H246715 10.777 5.960 9.920 -0.5705 -1.4986 -0.4965 27204TIP3 OH246716 11.136 4.139 14.228 0.2076 0.3610 0.1278 27204TIP3 H146717 11.172 4.161 14.142 -0.3653 -0.4631 -0.3369 27204TIP3 H246718 11.205 4.090 0.039 0.2237 0.1202 -0.1644 27205TIP3 OH246719 10.548 11.716 11.550 -0.0850 -0.1557 -0.3179 27205TIP3 H146720 10.604 11.660 11.496 -1.3591 -1.8671 0.0578 27205TIP3 H246721 10.607 11.783 11.584 1.5494 -1.3539 -0.6805 27206TIP3 OH246722 4.083 6.820 4.358 -0.4114 0.4595 -0.2129 27206TIP3 H146723 4.112 6.745 4.308 1.7343 0.1095 1.4076 27206TIP3 H246724 4.000 6.846 4.318 -0.5670 -1.9560 -1.6080 27207TIP3 OH246725 2.481 7.983 5.238 -0.1718 -0.4174 0.6216 27207TIP3 H146726 2.420 8.036 5.290 1.2360 0.4838 1.3976 27207TIP3 H246727 2.424 7.926 5.186 -1.6875 0.6129 1.0805 27208TIP3 OH246728 2.437 6.500 13.784 -0.1722 -0.5564 -0.8668 27208TIP3 H146729 2.348 6.463 13.783 -0.0074 -1.0511 0.5888 27208TIP3 H246730 2.485 6.448 13.720 -0.7255 -0.8348 -1.0654 27209TIP3 OH246731 0.772 11.766 5.552 -0.3125 0.0216 0.2883 27209TIP3 H146732 0.684 11.730 5.540 -0.9038 1.9045 -1.7523 27209TIP3 H246733 0.766 11.819 5.631 -0.1660 -2.0938 1.7749 27210TIP3 OH246734 5.119 6.651 13.128 0.4508 0.0615 -0.0858 27210TIP3 H146735 5.030 6.665 13.160 0.2582 -0.9800 -0.1316 27210TIP3 H246736 5.132 6.722 13.064 -0.1151 0.5826 0.3560 27211TIP3 OH246737 5.193 10.126 12.279 -0.2135 0.5460 -0.8890 27211TIP3 H146738 5.153 10.163 12.358 0.0589 0.7748 -0.8581 27211TIP3 H246739 5.283 10.104 12.306 0.4793 2.2935 -1.6078 27212TIP3 OH246740 10.620 10.538 4.334 0.4512 0.1131 0.3562 27212TIP3 H146741 10.625 10.456 4.383 1.9396 0.7612 1.3797 27212TIP3 H246742 10.528 10.562 4.335 0.2555 -0.6389 1.5885 27213TIP3 OH246743 3.507 6.201 13.046 -0.1052 0.1057 -0.1120 27213TIP3 H146744 3.426 6.202 13.097 -1.0806 0.6470 -1.6133 27213TIP3 H246745 3.524 6.108 13.028 0.3900 -0.1149 1.3488 27214TIP3 OH246746 9.166 10.509 10.213 0.5099 0.0511 0.5419 27214TIP3 H146747 9.141 10.518 10.121 -0.0004 -3.1131 0.2644 27214TIP3 H246748 9.134 10.590 10.255 1.0741 1.7288 -2.0567 27215TIP3 OH246749 9.171 0.406 0.023 0.4618 0.2359 -0.2671 27215TIP3 H146750 9.206 0.329 0.069 2.5660 0.7286 -0.8973 27215TIP3 H246751 9.083 0.418 0.058 0.2443 -2.1819 0.1858 27216TIP3 OH246752 3.724 9.177 3.022 0.0960 0.0483 -0.2461 27216TIP3 H146753 3.653 9.167 3.085 1.1594 -1.1421 0.8343 27216TIP3 H246754 3.716 9.266 2.989 -1.5284 0.1165 0.2811 27217TIP3 OH246755 3.217 1.646 1.224 -0.4315 -0.4112 0.1529 27217TIP3 H146756 3.292 1.704 1.212 -0.2634 -0.5293 0.6022 27217TIP3 H246757 3.244 1.586 1.293 -0.3086 -1.5583 -0.8747 27218TIP3 OH246758 6.795 8.461 13.190 0.4838 -0.0171 -0.3730 27218TIP3 H146759 6.818 8.504 13.108 -0.2230 -0.6288 -0.9086 27218TIP3 H246760 6.724 8.515 13.226 -0.8887 -1.0711 -1.3932 27219TIP3 OH246761 6.515 5.252 1.736 0.1134 -0.2070 -0.3869 27219TIP3 H146762 6.442 5.285 1.788 -0.6894 -1.2437 -0.8324 27219TIP3 H246763 6.561 5.192 1.795 -0.5987 -1.1217 -0.7462 27220TIP3 OH246764 5.414 1.173 13.122 -0.0130 0.3328 0.2779 27220TIP3 H146765 5.440 1.195 13.211 0.3471 -0.2043 0.3121 27220TIP3 H246766 5.496 1.171 13.072 -0.2005 0.5384 -0.0467 27221TIP3 OH246767 11.131 11.873 9.565 0.1153 -0.0067 0.2408 27221TIP3 H146768 11.146 11.818 9.489 -0.5360 -1.0054 0.8186 27221TIP3 H246769 11.101 11.813 9.634 0.8183 0.8494 1.3325 27222TIP3 OH246770 8.205 8.626 9.617 0.2259 0.1754 0.2173 27222TIP3 H146771 8.278 8.579 9.578 -2.0076 -2.3988 -1.2795 27222TIP3 H246772 8.202 8.594 9.708 1.5835 1.1898 0.6413 27223TIP3 OH246773 11.273 5.381 12.955 -0.0036 -0.2781 -0.6189 27223TIP3 H146774 11.350 5.436 12.968 0.0914 -0.2668 -1.2143 27223TIP3 H246775 11.201 5.443 12.943 -0.3051 -0.2727 0.9280 27224TIP3 OH246776 11.892 11.847 10.852 -0.0570 -0.1817 -0.3280 27224TIP3 H146777 11.857 11.760 10.873 0.6184 -0.2701 0.4871 27224TIP3 H246778 11.980 11.847 10.891 -0.2509 1.0650 0.1256 27225TIP3 OH246779 1.414 1.684 0.453 0.1812 -0.7981 0.6686 27225TIP3 H146780 1.324 1.717 0.455 -0.0927 -1.5681 1.3309 27225TIP3 H246781 1.423 1.646 0.365 -0.1040 -0.6504 0.5718 27226TIP3 OH246782 7.477 2.258 13.610 0.1037 -0.0933 0.1078 27226TIP3 H146783 7.499 2.168 13.635 0.5023 -0.0239 0.0219 27226TIP3 H246784 7.483 2.307 13.692 -0.2763 -0.1746 0.1847 27227TIP3 OH246785 10.666 6.052 4.317 -0.6404 0.3387 0.0951 27227TIP3 H146786 10.588 6.005 4.287 -0.0159 -1.2135 0.7694 27227TIP3 H246787 10.712 5.988 4.371 0.4631 1.6454 0.7419 27228TIP3 OH246788 3.845 4.048 2.512 0.3653 -0.1607 0.2733 27228TIP3 H146789 3.838 4.094 2.596 0.2062 0.5303 -0.1138 27228TIP3 H246790 3.761 4.003 2.503 -0.2261 0.9765 -0.2009 27229TIP3 OH246791 12.140 6.383 5.074 0.1382 0.7484 -0.5643 27229TIP3 H146792 12.170 6.409 4.987 0.4214 1.2951 -0.3058 27229TIP3 H246793 12.102 6.462 5.112 0.7718 0.7330 0.1325 27230TIP3 OH246794 5.416 11.121 10.312 0.3129 0.7661 0.2103 27230TIP3 H146795 5.447 11.188 10.251 0.9067 -1.3134 -1.9211 27230TIP3 H246796 5.482 11.052 10.307 -0.9053 -0.5486 1.3486 27231TIP3 OH246797 0.065 12.222 8.723 0.1099 -0.1705 0.4463 27231TIP3 H146798 0.140 12.223 8.783 -0.2643 -0.5799 0.9208 27231TIP3 H246799 0.007 12.154 8.758 -0.0224 -0.5508 -0.4802 27232TIP3 OH246800 6.106 4.704 4.801 -0.3494 0.5630 -0.5376 27232TIP3 H146801 6.146 4.744 4.878 -0.2250 1.0691 -0.8529 27232TIP3 H246802 6.180 4.681 4.745 -0.4600 0.8307 -0.8011 27233TIP3 OH246803 6.208 4.943 3.850 0.0832 0.0308 0.2732 27233TIP3 H146804 6.118 4.976 3.858 0.0275 1.1265 -3.2687 27233TIP3 H246805 6.263 5.021 3.859 0.5647 -0.3112 0.3214 27234TIP3 OH246806 5.331 2.571 0.194 0.3312 -0.3306 0.2597 27234TIP3 H146807 5.286 2.629 0.132 0.9144 0.2999 0.4145 27234TIP3 H246808 5.289 2.486 0.182 -0.8055 0.2051 0.2931 27235TIP3 OH246809 7.447 4.268 8.644 -0.1668 0.0508 0.5221 27235TIP3 H146810 7.378 4.203 8.629 -0.8662 0.6060 1.2621 27235TIP3 H246811 7.499 4.266 8.564 -0.7932 -0.6867 0.1202 27236TIP3 OH246812 6.932 3.840 0.178 -0.2928 -0.7637 -0.5863 27236TIP3 H146813 6.971 3.875 0.258 0.4280 0.5595 -1.4837 27236TIP3 H246814 6.840 3.866 0.182 -0.2192 -0.5566 -0.2621 27237TIP3 OH246815 1.356 3.341 4.457 0.1442 0.1766 0.2612 27237TIP3 H146816 1.436 3.320 4.408 0.2499 -0.7318 0.8002 27237TIP3 H246817 1.285 3.312 4.400 0.1833 1.0391 -0.2440 27238TIP3 OH246818 6.570 8.952 1.293 0.0667 -0.4316 -0.3390 27238TIP3 H146819 6.493 8.900 1.272 -2.4704 2.2273 1.4876 27238TIP3 H246820 6.552 9.038 1.254 1.3948 0.7045 1.3984 27239TIP3 OH246821 4.865 7.887 0.034 -0.5735 0.0093 -0.2832 27239TIP3 H146822 4.891 7.805 0.076 0.2197 -0.3358 -1.3992 27239TIP3 H246823 4.838 7.944 0.106 1.6917 -0.2058 0.8285 27240TIP3 OH246824 9.594 1.020 12.003 0.0926 0.3786 0.3584 27240TIP3 H146825 9.630 1.005 11.915 -1.4164 0.8172 -0.3581 27240TIP3 H246826 9.545 0.940 12.022 -2.0420 1.4120 -0.4817 27241TIP3 OH246827 3.059 10.337 9.910 -0.2312 -0.1331 0.0270 27241TIP3 H146828 3.059 10.304 9.820 -0.8697 -1.3878 0.4694 27241TIP3 H246829 3.052 10.259 9.965 0.6667 0.5751 1.1997 27242TIP3 OH246830 10.655 6.853 3.826 -0.1395 0.0559 0.8060 27242TIP3 H146831 10.621 6.765 3.840 0.4944 -0.5975 -1.4026 27242TIP3 H246832 10.748 6.841 3.812 -0.1205 1.0081 0.0288 27243TIP3 OH246833 8.089 2.033 10.559 0.7664 0.3002 0.4148 27243TIP3 H146834 8.040 2.114 10.564 2.6166 1.4233 1.8500 27243TIP3 H246835 8.147 2.044 10.484 -0.4352 -0.6306 -0.6978 27244TIP3 OH246836 1.572 6.333 9.082 -0.1773 0.5144 0.1042 27244TIP3 H146837 1.510 6.272 9.042 -0.0745 1.0304 -0.8959 27244TIP3 H246838 1.614 6.284 9.152 -1.8323 0.2080 0.9124 27245TIP3 OH246839 7.716 3.455 12.538 -0.1894 -1.1650 0.0968 27245TIP3 H146840 7.797 3.418 12.574 1.8468 1.0251 -1.9226 27245TIP3 H246841 7.719 3.434 12.445 -0.3343 1.5348 -0.5994 27246TIP3 OH246842 2.454 12.193 0.233 0.3317 0.1906 0.4303 27246TIP3 H146843 2.424 12.214 0.144 1.2644 0.6791 0.2236 27246TIP3 H246844 2.538 12.238 0.242 -0.0422 0.6732 1.7860 27247TIP3 OH246845 5.066 8.281 1.389 0.3515 -0.3769 -0.3820 27247TIP3 H146846 5.126 8.265 1.462 0.5430 0.0394 -0.4436 27247TIP3 H246847 5.069 8.376 1.377 0.0634 -0.4112 -0.7152 27248TIP3 OH246848 11.772 11.475 10.947 -0.0323 0.6452 0.4422 27248TIP3 H146849 11.744 11.480 11.039 1.3262 -1.4926 1.0287 27248TIP3 H246850 11.765 11.383 10.924 0.1398 1.0661 -1.4803 27249TIP3 OH246851 2.993 12.011 13.419 0.0687 0.1931 -0.1074 27249TIP3 H146852 3.013 11.963 13.338 -0.2961 0.9720 -0.6724 27249TIP3 H246853 2.960 11.943 13.479 -1.0255 -0.1846 -1.0957 27250TIP3 OH246854 4.151 3.074 0.383 0.4516 0.0771 0.7957 27250TIP3 H146855 4.193 3.061 0.469 0.3298 0.8167 0.9751 27250TIP3 H246856 4.219 3.114 0.329 0.6194 -0.6613 0.4534 27251TIP3 OH246857 2.782 3.930 1.447 1.2211 -0.1223 -0.0511 27251TIP3 H146858 2.743 3.860 1.395 1.2663 -0.3717 0.2492 27251TIP3 H246859 2.852 3.965 1.391 0.5762 0.3323 -0.5922 27252TIP3 OH246860 9.440 2.793 12.659 0.2486 1.1485 0.7555 27252TIP3 H146861 9.414 2.801 12.567 -1.8387 0.3736 1.2328 27252TIP3 H246862 9.535 2.778 12.655 -0.1218 -1.3646 -1.4430 27253TIP3 OH246863 5.498 0.531 0.270 0.0192 -0.2459 -0.1676 27253TIP3 H146864 5.552 0.512 0.194 -1.4634 -0.5060 -1.2085 27253TIP3 H246865 5.439 0.601 0.241 -0.6245 -0.4053 0.6992 27254TIP3 OH246866 2.192 10.302 2.886 -0.0826 0.5676 -0.4892 27254TIP3 H146867 2.161 10.384 2.923 0.4854 -0.0911 1.5416 27254TIP3 H246868 2.263 10.328 2.827 -0.4407 1.5830 -0.4970 27255TIP3 OH246869 5.507 9.252 13.247 0.3803 -0.2509 -0.1479 27255TIP3 H146870 5.508 9.295 13.161 -1.9507 2.0315 0.8234 27255TIP3 H246871 5.477 9.163 13.229 1.1958 -0.2419 -1.7955 27256TIP3 OH246872 5.439 4.441 4.434 0.0595 0.2231 0.0217 27256TIP3 H146873 5.472 4.454 4.523 1.8726 0.0183 -0.5839 27256TIP3 H246874 5.489 4.367 4.400 -1.2222 -0.2597 -0.8885 27257TIP3 OH246875 5.991 6.239 1.498 0.0106 0.0554 -0.2375 27257TIP3 H146876 5.974 6.225 1.405 -0.7424 0.4236 -0.1601 27257TIP3 H246877 5.939 6.172 1.542 0.3416 -0.0980 -0.0719 27258TIP3 OH246878 7.032 11.171 14.156 -0.6199 -0.3846 0.5269 27258TIP3 H146879 7.125 11.163 14.176 -0.1550 1.8668 -0.3728 27258TIP3 H246880 6.988 11.112 14.217 1.2115 0.6721 3.0021 27259TIP3 OH246881 4.361 6.636 10.426 -0.3573 0.6091 0.0569 27259TIP3 H146882 4.314 6.703 10.376 -2.6603 -0.3463 0.7964 27259TIP3 H246883 4.351 6.662 10.517 -2.6442 -1.4101 0.4918 27260TIP3 OH246884 8.114 4.928 1.447 0.4855 0.1934 0.0590 27260TIP3 H146885 8.195 4.915 1.496 0.9393 -1.1843 -0.9970 27260TIP3 H246886 8.133 5.000 1.386 0.4252 0.8455 0.7968 27261TIP3 OH246887 2.787 10.525 1.915 -0.2094 0.1624 0.3771 27261TIP3 H146888 2.820 10.615 1.918 0.1153 0.0311 2.2142 27261TIP3 H246889 2.863 10.471 1.895 -0.4542 0.2996 -0.9818 27262TIP3 OH246890 9.765 1.584 9.503 0.4590 -0.5308 0.6381 27262TIP3 H146891 9.834 1.634 9.458 0.4652 -1.0813 0.0105 27262TIP3 H246892 9.709 1.553 9.432 0.1614 -0.9754 1.0628 27263TIP3 OH246893 10.837 1.167 10.276 0.0532 -0.3730 0.3918 27263TIP3 H146894 10.844 1.198 10.366 0.2674 0.9244 -0.0472 27263TIP3 H246895 10.921 1.125 10.258 0.6015 0.6971 0.3413 27264TIP3 OH246896 10.707 5.150 0.518 0.1423 0.1544 -0.2783 27264TIP3 H146897 10.769 5.152 0.591 1.2109 -1.3168 -1.0813 27264TIP3 H246898 10.641 5.216 0.540 1.3360 0.9145 1.1919 27265TIP3 OH246899 0.489 1.425 13.567 -0.3147 0.1261 0.0890 27265TIP3 H146900 0.544 1.503 13.572 2.0461 -1.2934 -1.5349 27265TIP3 H246901 0.486 1.392 13.657 -0.1647 1.2832 0.5430 27266TIP3 OH246902 6.291 0.030 10.083 -0.3483 -0.1051 0.6139 27266TIP3 H146903 6.279 12.256 10.172 -1.2673 -0.1249 0.4909 27266TIP3 H246904 6.217 12.256 10.033 1.2085 -1.6641 -0.6695 27267TIP3 OH246905 0.494 2.770 0.362 0.3204 -0.3857 0.2443 27267TIP3 H146906 0.561 2.832 0.390 -0.1983 0.8559 -1.1688 27267TIP3 H246907 0.538 2.713 0.299 0.1313 0.3000 -0.5268 27268TIP3 OH246908 6.089 10.058 4.298 0.1655 -0.2663 -0.3877 27268TIP3 H146909 6.184 10.055 4.297 0.1911 0.0883 0.1901 27268TIP3 H246910 6.061 9.989 4.238 0.7697 -1.0460 0.2215 27269TIP3 OH246911 8.003 8.721 2.772 -0.2472 0.4807 0.3059 27269TIP3 H146912 7.989 8.628 2.754 2.8319 -0.4179 1.8765 27269TIP3 H246913 7.970 8.766 2.693 1.0527 -2.1793 -1.9077 27270TIP3 OH246914 9.335 6.351 9.127 -0.0689 0.4074 0.1008 27270TIP3 H146915 9.329 6.269 9.078 -1.9400 1.5327 -1.6571 27270TIP3 H246916 9.298 6.330 9.213 -0.2943 -0.6481 -0.2395 27271TIP3 OH246917 4.063 12.142 10.225 -0.4642 -0.2239 0.2376 27271TIP3 H146918 4.083 12.070 10.165 -1.9991 -0.7238 0.2899 27271TIP3 H246919 4.137 12.203 10.215 -1.0881 0.1847 -2.8745 27272TIP3 OH246920 6.456 10.897 13.755 0.0087 -0.5528 0.1964 27272TIP3 H146921 6.460 10.957 13.830 1.1670 -0.3937 0.0224 27272TIP3 H246922 6.544 10.899 13.718 -0.5434 -0.6749 -1.1485 27273TIP3 OH246923 12.035 1.738 14.053 0.3693 -0.3577 0.6337 27273TIP3 H146924 12.062 1.655 14.014 -0.9677 0.2807 -1.8560 27273TIP3 H246925 11.940 1.734 14.056 0.2777 1.0960 0.4203 27274TIP3 OH246926 7.026 10.513 10.322 0.6168 -0.4094 -0.2719 27274TIP3 H146927 7.032 10.498 10.416 -2.0982 -2.9991 -0.3757 27274TIP3 H246928 6.947 10.566 10.311 -0.7338 -2.4629 -1.1572 27275TIP3 OH246929 10.529 10.497 5.409 0.4872 0.1617 0.5820 27275TIP3 H146930 10.549 10.406 5.386 -1.4818 -0.5640 1.5199 27275TIP3 H246931 10.459 10.522 5.349 -0.1152 0.4800 1.3997 27276TIP3 OH246932 4.483 7.977 9.360 1.2637 0.5937 0.6889 27276TIP3 H146933 4.537 7.903 9.332 1.1508 0.9814 -0.6484 27276TIP3 H246934 4.419 7.939 9.420 0.6882 -0.5926 -0.6029 27277TIP3 OH246935 2.441 9.388 3.676 -0.8927 -0.1510 -0.9006 27277TIP3 H146936 2.479 9.320 3.733 -0.8480 2.0203 1.8635 27277TIP3 H246937 2.508 9.404 3.611 1.0734 0.3132 1.1059 27278TIP3 OH246938 2.726 9.439 14.102 -0.4455 0.0171 0.5926 27278TIP3 H146939 2.647 9.492 14.111 0.1409 0.7285 1.8106 27278TIP3 H246940 2.752 9.450 14.011 -0.4453 1.7036 0.7607 27279TIP3 OH246941 1.934 1.147 4.270 0.6733 0.0577 -0.0933 27279TIP3 H146942 1.947 1.086 4.342 -0.1044 -0.9248 -0.7512 27279TIP3 H246943 2.021 1.158 4.232 1.4187 1.8454 1.9172 27280TIP3 OH246944 1.560 1.982 0.511 0.1734 0.3206 -0.2158 27280TIP3 H146945 1.651 2.007 0.527 0.2205 -0.2534 0.4392 27280TIP3 H246946 1.547 1.902 0.562 0.0200 -1.0063 -2.2338 27281TIP3 OH246947 1.461 8.474 3.752 0.2022 0.3474 -0.1444 27281TIP3 H146948 1.557 8.477 3.748 0.2771 1.0717 1.5202 27281TIP3 H246949 1.432 8.529 3.680 1.0188 -0.2164 -0.9245 27282TIP3 OH246950 10.721 11.800 2.521 -0.4349 -0.1187 -0.1768 27282TIP3 H146951 10.791 11.842 2.571 0.2880 0.7619 -1.8541 27282TIP3 H246952 10.674 11.747 2.585 0.8288 0.4754 1.2923 27283TIP3 OH246953 4.730 7.909 11.644 -0.4595 -0.7127 0.3044 27283TIP3 H146954 4.682 7.901 11.726 -1.3614 -1.4709 -0.2764 27283TIP3 H246955 4.821 7.917 11.671 -0.8076 -0.1095 1.4030 27284TIP3 OH246956 7.056 8.008 11.601 -0.4573 -0.0743 -0.0058 27284TIP3 H146957 7.127 8.029 11.541 0.5334 -0.9713 0.8180 27284TIP3 H246958 6.991 7.964 11.547 0.3047 -0.6361 -0.4865 27285TIP3 OH246959 3.754 0.193 10.044 0.3177 -0.0058 0.4099 27285TIP3 H146960 3.780 0.271 10.094 1.2854 0.5547 -0.9273 27285TIP3 H246961 3.769 0.216 9.953 -0.0684 -1.5157 -0.0708 27286TIP3 OH246962 7.288 9.981 1.325 0.1535 0.4543 0.0374 27286TIP3 H146963 7.363 10.000 1.382 0.6728 1.0182 -0.7999 27286TIP3 H246964 7.324 9.923 1.257 -0.8539 -1.6395 1.2065 27287TIP3 OH246965 8.963 10.069 5.360 -0.6860 0.0004 -0.2796 27287TIP3 H146966 8.884 10.118 5.383 -0.6237 -0.3602 0.7624 27287TIP3 H246967 8.950 9.983 5.401 1.4363 0.8052 2.3275 27288TIP3 OH246968 9.982 11.902 1.028 -0.0649 0.1616 0.5223 27288TIP3 H146969 10.046 11.961 0.987 -0.2515 0.6526 0.9331 27288TIP3 H246970 10.010 11.815 1.001 -0.0014 0.4531 -0.4092 27289TIP3 OH246971 11.398 9.711 5.271 -0.2440 -0.0841 -0.4539 27289TIP3 H146972 11.435 9.625 5.292 0.0876 -0.0509 -0.8705 27289TIP3 H246973 11.448 9.740 5.194 0.5673 1.0618 0.4713 27290TIP3 OH246974 11.884 4.115 9.338 -0.0891 0.6949 -0.2509 27290TIP3 H146975 11.971 4.148 9.359 -0.2431 1.5930 -0.9634 27290TIP3 H246976 11.898 4.026 9.308 0.3197 -0.0339 1.8833 27291TIP3 OH246977 4.367 6.364 10.679 -0.5307 0.6475 0.2451 27291TIP3 H146978 4.279 6.336 10.705 -0.4753 1.8029 1.8338 27291TIP3 H246979 4.426 6.316 10.738 -0.1781 0.7067 -0.0608 27292TIP3 OH246980 3.639 4.099 13.330 -0.2203 0.0882 -0.5163 27292TIP3 H146981 3.615 4.016 13.288 0.7586 -0.5231 0.0824 27292TIP3 H246982 3.636 4.079 13.424 -0.6609 0.9396 -0.3392 27293TIP3 OH246983 0.293 8.816 9.642 0.0072 0.0908 0.0680 27293TIP3 H146984 0.217 8.820 9.700 0.7729 0.9704 1.0605 27293TIP3 H246985 0.280 8.737 9.590 -1.4776 0.1264 0.3566 27294TIP3 OH246986 2.309 3.658 11.788 -0.4987 0.0141 0.0423 27294TIP3 H146987 2.221 3.623 11.802 -0.1956 -0.1782 1.6400 27294TIP3 H246988 2.315 3.734 11.846 0.3726 0.0567 -0.0793 27295TIP3 OH246989 5.644 8.648 4.571 0.0888 0.3269 0.3237 27295TIP3 H146990 5.664 8.722 4.628 0.8703 0.0260 0.4473 27295TIP3 H246991 5.696 8.663 4.492 -0.1726 0.1892 0.1214 27296TIP3 OH246992 3.835 11.837 13.824 0.4752 -0.6791 -0.6638 27296TIP3 H146993 3.754 11.787 13.825 -0.0568 0.1708 0.5312 27296TIP3 H246994 3.898 11.782 13.871 -0.5598 0.3866 2.2269 27297TIP3 OH246995 3.855 6.638 12.273 -0.5303 -0.2938 0.1229 27297TIP3 H146996 3.912 6.696 12.222 -1.9174 1.3458 0.3732 27297TIP3 H246997 3.779 6.623 12.217 -0.8376 -0.6993 0.6376 27298TIP3 OH246998 4.787 5.242 0.039 -0.0277 -0.6840 -0.5559 27298TIP3 H146999 4.869 5.291 0.040 -0.4003 -0.0345 1.0771 27298TIP3 H247000 4.811 5.158 14.233 1.4456 -0.5497 -0.0335 27299TIP3 OH247001 5.486 10.444 3.200 0.1708 -0.6306 0.2777 27299TIP3 H147002 5.477 10.437 3.295 3.0446 0.5908 0.7470 27299TIP3 H247003 5.547 10.374 3.176 0.7010 0.0274 -0.3778 27300TIP3 OH247004 6.761 10.690 11.054 -0.3543 0.0995 0.2689 27300TIP3 H147005 6.833 10.627 11.061 -0.2074 0.2298 -0.0782 27300TIP3 H247006 6.755 10.729 11.141 0.0036 0.0996 0.2916 27301TIP3 OH247007 8.391 3.196 2.900 0.2001 -0.3442 -0.1529 27301TIP3 H147008 8.414 3.143 2.824 2.1797 0.6966 -0.3097 27301TIP3 H247009 8.472 3.203 2.951 -0.7116 0.2334 1.2989 27302TIP3 OH247010 2.189 10.738 9.907 0.2355 0.0471 0.6482 27302TIP3 H147011 2.177 10.648 9.877 0.2758 -0.1121 1.1033 27302TIP3 H247012 2.125 10.788 9.856 -1.9520 -0.6688 2.4923 27303TIP3 OH247013 12.223 12.094 4.527 -0.2092 0.4021 -0.2155 27303TIP3 H147014 12.129 12.078 4.511 -0.5220 3.1445 -1.6485 27303TIP3 H247015 12.261 12.102 4.440 1.0435 0.9930 0.3655 27304TIP3 OH247016 6.241 2.020 3.425 0.2741 -0.2152 -0.3910 27304TIP3 H147017 6.283 2.078 3.362 -0.4108 1.0302 0.2446 27304TIP3 H247018 6.313 1.969 3.463 0.9985 0.6902 -0.5098 27305TIP3 OH247019 5.540 6.546 3.818 -0.4794 0.8508 0.9295 27305TIP3 H147020 5.596 6.511 3.887 0.6892 -0.1346 -0.4689 27305TIP3 H247021 5.598 6.599 3.764 -1.5718 2.3934 1.1992 27306TIP3 OH247022 5.352 11.501 2.678 0.0683 0.6080 -0.1919 27306TIP3 H147023 5.347 11.441 2.604 0.5107 -0.7568 0.8468 27306TIP3 H247024 5.284 11.566 2.660 -1.2283 -0.8379 -0.8035 27307TIP3 OH247025 10.423 7.052 1.964 -0.4202 0.1995 -0.3387 27307TIP3 H147026 10.490 7.106 1.921 0.7197 0.2119 1.3459 27307TIP3 H247027 10.425 6.969 1.916 2.8677 -0.8416 1.2884 27308TIP3 OH247028 6.931 8.780 3.108 0.5061 0.5154 0.2445 27308TIP3 H147029 6.887 8.849 3.158 2.4045 1.2780 0.9409 27308TIP3 H247030 6.942 8.708 3.170 0.5468 0.4605 0.1738 27309TIP3 OH247031 7.336 0.979 0.564 0.3841 0.5348 -0.5620 27309TIP3 H147032 7.367 0.955 0.477 2.2573 -0.3709 0.2960 27309TIP3 H247033 7.284 1.058 0.550 0.9130 0.6006 -2.4486 27310TIP3 OH247034 3.941 10.890 4.311 0.1308 0.7094 -0.2188 27310TIP3 H147035 3.873 10.836 4.273 -0.3584 0.3035 1.1769 27310TIP3 H247036 3.974 10.943 4.238 -1.3466 0.5744 -1.0027 27311TIP3 OH247037 1.790 2.580 11.302 -0.6809 -0.4224 -0.1990 27311TIP3 H147038 1.810 2.626 11.221 -1.1287 1.2012 0.5795 27311TIP3 H247039 1.873 2.577 11.350 -1.3864 3.4585 1.6120 27312TIP3 OH247040 1.330 6.271 1.925 0.2780 0.7281 0.0818 27312TIP3 H147041 1.297 6.330 1.858 0.9482 0.4177 -0.5429 27312TIP3 H247042 1.253 6.223 1.956 -0.0868 1.1062 -0.2363 27313TIP3 OH247043 4.871 5.125 0.975 -0.1342 0.4944 -0.6633 27313TIP3 H147044 4.885 5.170 1.058 -0.8476 -1.7374 0.7499 27313TIP3 H247045 4.942 5.061 0.971 -2.2279 -2.0302 0.1857 27314TIP3 OH247046 2.046 6.429 5.073 -0.4949 -0.0491 -0.1251 27314TIP3 H147047 2.087 6.358 5.123 -0.2609 -1.6660 -2.4551 27314TIP3 H247048 2.119 6.480 5.039 -0.5158 -0.6479 -1.1073 27315TIP3 OH247049 5.196 7.639 12.808 -0.1767 -0.0974 0.2834 27315TIP3 H147050 5.196 7.629 12.904 -1.0916 -0.1807 0.2863 27315TIP3 H247051 5.103 7.647 12.785 0.0648 0.3581 -0.5592 27316TIP3 OH247052 9.575 6.791 13.131 0.0907 0.2209 0.0424 27316TIP3 H147053 9.609 6.878 13.110 1.2618 -0.3368 -0.4943 27316TIP3 H247054 9.652 6.734 13.125 -0.7075 -0.8901 0.1307 27317TIP3 OH247055 9.264 7.284 1.994 0.0400 -0.5449 0.1494 27317TIP3 H147056 9.224 7.325 2.071 -3.3544 -0.7920 -1.3202 27317TIP3 H247057 9.277 7.357 1.933 2.7400 -0.3450 0.8428 27318TIP3 OH247058 4.529 11.465 13.990 0.0583 0.0826 -0.5436 27318TIP3 H147059 4.522 11.409 13.913 -1.6124 -0.0824 -0.3054 27318TIP3 H247060 4.441 11.467 14.027 1.1414 -1.3104 2.4095 27319TIP3 OH247061 6.848 7.701 1.481 -0.0042 1.1377 0.3797 27319TIP3 H147062 6.876 7.732 1.394 1.2228 -1.4449 -0.2307 27319TIP3 H247063 6.754 7.686 1.471 -0.6305 4.2214 0.6526 27320TIP3 OH247064 4.391 5.217 13.466 0.2257 0.5106 0.2307 27320TIP3 H147065 4.330 5.290 13.462 0.7077 0.9539 0.8035 27320TIP3 H247066 4.455 5.235 13.397 -1.0385 -0.6732 -1.3239 27321TIP3 OH247067 4.851 2.234 3.084 0.6817 -0.3411 0.7116 27321TIP3 H147068 4.816 2.323 3.084 -1.4464 -1.0451 -1.6663 27321TIP3 H247069 4.774 2.178 3.096 1.8193 -1.8965 1.0606 27322TIP3 OH247070 2.924 4.393 2.974 0.4267 -0.5324 0.4927 27322TIP3 H147071 2.998 4.452 2.989 -0.4483 0.2184 2.1551 27322TIP3 H247072 2.847 4.449 2.979 -0.2962 -1.3045 -1.2171 27323TIP3 OH247073 3.374 9.294 13.668 -0.1161 -0.3951 0.6287 27323TIP3 H147074 3.398 9.368 13.724 1.9006 -1.5274 1.3613 27323TIP3 H247075 3.310 9.331 13.606 0.1075 1.7051 1.5497 27324TIP3 OH247076 0.970 2.600 12.411 -0.3046 0.1562 -0.2749 27324TIP3 H147077 1.017 2.624 12.330 -0.4631 0.1602 -0.3665 27324TIP3 H247078 0.954 2.506 12.402 -0.0533 0.0972 -0.1082 27325TIP3 OH247079 8.838 12.147 13.611 0.0499 0.0612 0.2418 27325TIP3 H147080 8.904 12.129 13.543 0.9610 1.8730 0.5755 27325TIP3 H247081 8.818 12.240 13.600 -1.1945 -0.0662 1.2631 27326TIP3 OH247082 8.904 0.300 9.688 0.0783 -0.1247 -0.3840 27326TIP3 H147083 8.892 0.339 9.774 0.3985 0.0071 -0.3981 27326TIP3 H247084 8.915 0.375 9.629 0.7182 -0.2323 -0.4064 27327TIP3 OH247085 1.010 1.996 4.548 -0.7546 -0.2551 -0.2591 27327TIP3 H147086 1.027 1.902 4.554 -1.0352 -0.4403 -1.8690 27327TIP3 H247087 1.097 2.035 4.540 -0.6265 -0.3544 0.5901 27328TIP3 OH247088 2.570 4.518 2.757 -0.1170 0.5175 -0.2430 27328TIP3 H147089 2.484 4.495 2.723 -0.1331 0.6193 -0.2699 27328TIP3 H247090 2.614 4.434 2.768 0.0581 0.5055 -0.9555 27329TIP3 OH247091 6.669 5.907 12.418 0.2253 -0.0552 -0.2684 27329TIP3 H147092 6.673 5.976 12.484 1.3741 -0.0189 -0.3452 27329TIP3 H247093 6.756 5.909 12.377 -0.3622 -0.2817 -1.5695 27330TIP3 OH247094 3.629 5.265 9.869 -0.2089 0.0378 0.4338 27330TIP3 H147095 3.604 5.356 9.884 2.1361 0.6218 1.2512 27330TIP3 H247096 3.618 5.223 9.954 0.1999 -0.0430 0.4486 27331TIP3 OH247097 11.577 2.096 11.976 -0.0907 0.0197 -0.1322 27331TIP3 H147098 11.600 2.158 12.045 0.5264 -0.5108 0.1471 27331TIP3 H247099 11.651 2.036 11.972 0.6191 0.9544 -2.3478 27332TIP3 OH247100 2.375 4.424 1.529 0.0426 -0.0031 0.3248 27332TIP3 H147101 2.289 4.411 1.570 -1.5134 1.7778 -2.1122 27332TIP3 H247102 2.402 4.335 1.503 -0.8903 -0.6407 1.4488 27333TIP3 OH247103 0.047 1.754 3.319 -0.0706 -0.6232 0.0899 27333TIP3 H147104 12.239 1.814 3.347 0.2822 -0.3246 0.3318 27333TIP3 H247105 0.016 1.719 3.235 -2.5566 -3.8586 2.1480 27334TIP3 OH247106 7.965 4.179 1.912 -0.4667 0.2324 0.1047 27334TIP3 H147107 7.959 4.091 1.873 -1.5164 -0.2132 1.2243 27334TIP3 H247108 7.975 4.237 1.837 0.9920 -0.8812 -0.6321 27335TIP3 OH247109 8.329 8.443 0.729 -0.2985 0.2368 0.4495 27335TIP3 H147110 8.367 8.484 0.652 -0.8104 -2.5235 -1.4123 27335TIP3 H247111 8.235 8.457 0.721 -0.5998 -2.0299 -0.8072 27336TIP3 OH247112 8.586 0.015 3.911 -0.8450 -0.4568 -0.2540 27336TIP3 H147113 8.650 0.085 3.907 -0.2352 -1.0160 -0.3535 27336TIP3 H247114 8.512 0.053 3.959 -1.2874 0.8474 -1.8743 27337TIP3 OH247115 11.448 11.523 3.509 0.1865 0.5038 -0.5948 27337TIP3 H147116 11.414 11.603 3.469 -0.0789 -0.0085 -1.4158 27337TIP3 H247117 11.372 11.483 3.551 0.1358 0.2385 -0.9387 27338TIP3 OH247118 6.080 4.114 14.030 0.0117 0.6525 0.3022 27338TIP3 H147119 6.125 4.121 13.946 0.3409 3.0017 0.5881 27338TIP3 H247120 5.987 4.119 14.008 0.0389 -0.1558 -0.0119 27339TIP3 OH247121 3.715 11.641 5.271 -0.0125 -1.1443 -0.0722 27339TIP3 H147122 3.649 11.675 5.211 0.4295 -0.4812 -0.1957 27339TIP3 H247123 3.738 11.555 5.236 1.3566 -0.1516 -1.7572 27340TIP3 OH247124 1.776 9.960 3.212 0.4273 -0.2847 0.2003 27340TIP3 H147125 1.843 10.013 3.167 0.8462 -1.2093 -0.3038 27340TIP3 H247126 1.693 9.992 3.177 0.6703 0.0704 -0.0613 27341TIP3 OH247127 0.377 3.047 11.497 -0.1281 0.3853 -0.0375 27341TIP3 H147128 0.369 3.142 11.499 -0.2331 0.3738 1.9952 27341TIP3 H247129 0.364 3.020 11.588 1.0110 -1.4812 -0.3801 27342TIP3 OH247130 10.376 6.913 5.594 -0.1944 0.6049 -0.5479 27342TIP3 H147131 10.330 6.870 5.522 0.2296 1.7735 -1.5492 27342TIP3 H247132 10.376 6.848 5.664 0.4662 -1.0375 -2.0000 27343TIP3 OH247133 1.289 6.257 0.396 -0.3216 0.3321 -0.0932 27343TIP3 H147134 1.372 6.229 0.358 -0.5067 -0.1067 -0.1741 27343TIP3 H247135 1.259 6.328 0.339 -0.5028 -0.1891 -0.6518 27344TIP3 OH247136 8.633 7.709 0.151 0.0287 0.3247 0.0715 27344TIP3 H147137 8.719 7.720 0.191 -0.1431 1.1561 0.2296 27344TIP3 H247138 8.571 7.712 0.224 -0.2227 0.9826 -0.1580 27345TIP3 OH247139 11.846 3.635 11.964 0.5182 0.1931 -0.3267 27345TIP3 H147140 11.826 3.640 12.058 1.1023 -3.5648 0.1698 27345TIP3 H247141 11.894 3.553 11.955 1.3650 0.9408 -3.8234 27346TIP3 OH247142 9.318 8.732 2.776 0.3480 -0.6584 0.1162 27346TIP3 H147143 9.226 8.740 2.752 0.1555 -1.3477 0.5814 27346TIP3 H247144 9.354 8.670 2.713 1.4488 2.3802 -2.4887 27347TIP3 OH247145 5.859 9.221 10.971 -0.5440 0.1317 0.1334 27347TIP3 H147146 5.896 9.133 10.962 1.9120 1.1301 -0.2811 27347TIP3 H247147 5.924 9.279 10.931 -2.6130 2.0638 -0.6449 27348TIP3 OH247148 7.293 5.315 0.514 -0.0929 -0.1511 0.0671 27348TIP3 H147149 7.347 5.321 0.435 1.1808 0.6089 0.9618 27348TIP3 H247150 7.350 5.344 0.585 -1.0991 -1.1595 1.3435 27349TIP3 OH247151 8.351 1.199 12.696 -0.1234 -0.2053 -0.7296 27349TIP3 H147152 8.363 1.105 12.706 -0.4646 -0.2077 -0.3018 27349TIP3 H247153 8.379 1.217 12.606 -0.6552 -0.8177 -1.0306 27350TIP3 OH247154 11.155 2.398 1.872 0.0674 -0.4027 -0.2287 27350TIP3 H147155 11.249 2.387 1.860 -0.0389 -0.1817 -1.4172 27350TIP3 H247156 11.137 2.365 1.960 1.0818 -1.5209 -0.4265 27351TIP3 OH247157 0.430 8.719 9.423 -0.2622 0.1199 0.0489 27351TIP3 H147158 0.448 8.725 9.329 -0.1043 0.1028 0.0775 27351TIP3 H247159 0.509 8.680 9.460 0.7399 2.4378 0.5430 27352TIP3 OH247160 1.098 0.920 10.894 0.2535 -0.5353 -0.2283 27352TIP3 H147161 1.193 0.912 10.904 0.3204 -0.8244 -0.9961 27352TIP3 H247162 1.062 0.842 10.936 0.1058 1.0728 2.9586 27353TIP3 OH247163 11.321 4.683 13.642 0.3769 -0.8976 0.5904 27353TIP3 H147164 11.319 4.670 13.547 2.3981 1.5777 0.0983 27353TIP3 H247165 11.365 4.604 13.676 -2.1758 -2.7771 -0.1991 27354TIP3 OH247166 0.809 10.103 4.128 0.3663 -0.3043 -0.0249 27354TIP3 H147167 0.798 10.171 4.194 0.6370 -1.1184 0.8812 27354TIP3 H247168 0.850 10.147 4.054 2.0402 0.1897 1.1450 27355TIP3 OH247169 7.153 1.202 10.689 0.1283 -0.2643 0.5731 27355TIP3 H147170 7.113 1.123 10.651 -0.2108 -0.2251 0.8403 27355TIP3 H247171 7.081 1.264 10.695 0.4720 0.1946 0.0294 27356TIP3 OH247172 8.769 10.605 10.232 0.2173 -0.1463 -0.3628 27356TIP3 H147173 8.832 10.677 10.229 -0.4324 0.4682 0.3830 27356TIP3 H247174 8.811 10.539 10.288 -0.2661 0.7364 1.0766 27357TIP3 OH247175 7.235 3.833 13.242 0.1712 0.5488 0.6489 27357TIP3 H147176 7.309 3.891 13.226 0.4765 0.6992 2.3995 27357TIP3 H247177 7.162 3.874 13.195 1.0963 0.5387 -0.8817 27358TIP3 OH247178 1.977 10.363 0.523 -0.6765 0.1184 0.0135 27358TIP3 H147179 1.911 10.296 0.503 -0.7227 0.4083 -0.8587 27358TIP3 H247180 1.927 10.433 0.565 -0.8812 0.2149 -0.3856 27359TIP3 OH247181 3.996 1.734 1.415 0.3834 0.2130 -0.5541 27359TIP3 H147182 4.052 1.794 1.366 1.6671 0.5938 1.2938 27359TIP3 H247183 3.967 1.784 1.491 1.0611 -1.3028 0.7561 27360TIP3 OH247184 11.116 7.611 12.493 -0.6316 -0.4092 0.3026 27360TIP3 H147185 11.163 7.626 12.410 -1.6316 -0.2440 -0.2473 27360TIP3 H247186 11.179 7.636 12.560 -0.3384 0.9537 -0.4474 27361TIP3 OH247187 7.207 1.675 9.681 -0.0817 -0.4012 -0.1182 27361TIP3 H147188 7.155 1.732 9.625 -0.8966 3.6352 4.1845 27361TIP3 H247189 7.297 1.706 9.669 -0.3172 0.7878 1.0564 27362TIP3 OH247190 2.164 4.192 1.444 -0.7008 -0.1037 0.0145 27362TIP3 H147191 2.127 4.280 1.445 -1.0753 -0.2468 -0.6224 27362TIP3 H247192 2.124 4.148 1.519 -1.5977 -0.1597 -0.4877 27363TIP3 OH247193 5.838 7.761 10.232 0.3326 0.0560 0.6171 27363TIP3 H147194 5.918 7.711 10.249 1.9017 2.4911 1.0263 27363TIP3 H247195 5.793 7.763 10.317 0.5600 -0.1922 0.7455 27364TIP3 OH247196 5.491 0.706 4.174 0.0769 -0.3120 0.1923 27364TIP3 H147197 5.439 0.655 4.236 0.7409 -0.9946 0.2061 27364TIP3 H247198 5.430 0.729 4.104 -0.0568 -1.8158 -0.2133 27365TIP3 OH247199 10.078 4.963 11.641 0.1995 -0.5711 -0.3349 27365TIP3 H147200 10.172 4.963 11.662 -0.0686 -1.0813 0.9554 27365TIP3 H247201 10.044 5.043 11.680 -0.3440 -1.6283 1.4432 27366TIP3 OH247202 12.121 5.744 8.855 0.2503 0.7516 0.0630 27366TIP3 H147203 12.043 5.774 8.809 -0.8142 -0.3457 1.0880 27366TIP3 H247204 12.161 5.681 8.794 -0.1234 0.6917 -0.1229 27367TIP3 OH247205 3.825 11.013 1.622 -0.5478 0.3213 0.3314 27367TIP3 H147206 3.777 11.025 1.704 0.0705 0.7318 0.6423 27367TIP3 H247207 3.771 11.058 1.557 0.0119 1.8987 0.8960 27368TIP3 OH247208 11.074 5.179 13.063 -0.0561 0.1098 -0.0540 27368TIP3 H147209 11.119 5.259 13.038 -0.2578 0.1267 -0.3800 27368TIP3 H247210 11.140 5.126 13.106 0.7437 -0.5648 -1.9918 27369TIP3 OH247211 11.013 2.063 10.412 -0.6867 -0.0228 -0.0135 27369TIP3 H147212 10.930 2.076 10.367 -0.5668 -0.0906 -0.2552 27369TIP3 H247213 11.012 1.971 10.439 -0.2253 -0.3092 -0.9589 27370TIP3 OH247214 5.066 3.613 0.575 0.4255 -0.5109 -0.1090 27370TIP3 H147215 4.971 3.613 0.573 0.3913 -0.4245 0.9758 27370TIP3 H247216 5.090 3.706 0.577 0.5443 -0.5288 -0.5141 27371TIP3 OH247217 10.132 5.173 13.841 -0.3435 0.2665 -0.1562 27371TIP3 H147218 10.201 5.194 13.903 -0.9365 -0.8850 0.9407 27371TIP3 H247219 10.144 5.080 13.821 -0.8720 0.3346 -0.8575 27372TIP3 OH247220 6.067 1.968 1.518 -0.4552 0.1314 -0.0329 27372TIP3 H147221 6.007 1.927 1.455 0.5275 -1.7953 0.2110 27372TIP3 H247222 6.029 1.948 1.603 -0.4001 0.4473 0.0648 27373TIP3 OH247223 7.027 0.271 2.101 0.4223 -0.0859 -0.0426 27373TIP3 H147224 7.018 0.240 2.191 -1.4177 1.6189 0.4415 27373TIP3 H247225 7.087 0.346 2.107 -0.4618 0.6408 -0.0343 27374TIP3 OH247226 5.825 11.883 2.626 -0.4510 0.5455 -0.3115 27374TIP3 H147227 5.852 11.794 2.647 -0.0275 0.8811 0.6291 27374TIP3 H247228 5.906 11.934 2.630 -0.8074 1.1026 -0.0739 27375TIP3 OH247229 1.281 10.459 2.516 -0.4769 -0.2030 0.1466 27375TIP3 H147230 1.227 10.466 2.595 1.0930 -1.9595 1.4878 27375TIP3 H247231 1.371 10.458 2.549 0.2893 0.2374 -1.7957 27376TIP3 OH247232 6.444 6.495 0.005 0.2661 0.0959 -0.0751 27376TIP3 H147233 6.435 6.519 0.097 0.8946 -3.3652 1.0333 27376TIP3 H247234 6.374 6.431 14.223 0.8566 -0.2154 -1.6462 27377TIP3 OH247235 2.704 2.872 2.083 0.0431 0.3042 -0.3610 27377TIP3 H147236 2.671 2.952 2.125 -0.0052 -0.3619 0.9286 27377TIP3 H247237 2.773 2.841 2.142 0.0525 -0.6080 -0.8357 27378TIP3 OH247238 4.646 0.220 3.230 0.2225 -0.2847 0.2937 27378TIP3 H147239 4.730 0.186 3.260 0.1750 -1.0652 -0.4037 27378TIP3 H247240 4.634 0.181 3.143 -0.8858 -0.2367 0.4021 27379TIP3 OH247241 9.300 7.451 1.746 0.0609 0.1277 -0.2736 27379TIP3 H147242 9.268 7.537 1.718 0.5322 0.7107 0.9416 27379TIP3 H247243 9.394 7.453 1.730 -0.0329 -0.4754 -0.9908 27380TIP3 OH247244 3.505 7.703 1.820 0.4170 -0.3694 0.0396 27380TIP3 H147245 3.554 7.628 1.788 -0.3534 -1.3623 1.1040 27380TIP3 H247246 3.507 7.695 1.916 0.4716 1.0705 0.1907 27381TIP3 OH247247 4.362 8.550 11.810 -0.1517 0.3165 -0.4460 27381TIP3 H147248 4.345 8.511 11.724 -0.3154 0.9637 -0.7133 27381TIP3 H247249 4.361 8.644 11.794 1.9569 0.4549 -0.1590 27382TIP3 OH247250 2.102 7.666 11.268 -0.0887 -0.0739 -0.2325 27382TIP3 H147251 2.100 7.571 11.263 -1.0988 -0.2002 1.8237 27382TIP3 H247252 2.162 7.686 11.340 0.9354 0.9056 -1.3083 27383TIP3 OH247253 2.950 10.222 11.183 1.0117 0.5988 0.4828 27383TIP3 H147254 2.927 10.274 11.260 0.8085 0.8456 0.2588 27383TIP3 H247255 2.963 10.133 11.216 -2.3834 -0.0847 0.3522 27384TIP3 OH247256 1.756 11.077 4.075 -0.2340 0.1980 -0.2971 27384TIP3 H147257 1.846 11.103 4.093 0.0966 -1.9899 1.6685 27384TIP3 H247258 1.757 10.982 4.083 -2.6962 0.1047 -0.4744 27385TIP3 OH247259 6.592 6.789 4.172 -0.5188 -0.3889 -0.6595 27385TIP3 H147260 6.572 6.702 4.205 -0.2884 -0.3743 -0.4812 27385TIP3 H247261 6.612 6.775 4.079 -0.7369 -0.4877 -0.6942 27386TIP3 OH247262 3.022 5.453 2.127 -0.3818 0.4799 -0.0430 27386TIP3 H147263 3.074 5.406 2.193 -0.9743 -1.2047 -0.7319 27386TIP3 H247264 3.086 5.509 2.083 0.8068 -1.1917 -0.5560 27387TIP3 OH247265 7.608 0.680 0.464 0.1110 0.0142 0.5048 27387TIP3 H147266 7.652 0.743 0.521 -1.9072 1.6046 0.4446 27387TIP3 H247267 7.674 0.615 0.444 1.4966 0.5616 2.9267 27388TIP3 OH247268 5.471 6.345 13.028 -0.2297 0.1377 -0.1932 27388TIP3 H147269 5.522 6.272 12.992 -0.4143 0.2612 -0.7105 27388TIP3 H247270 5.400 6.302 13.076 1.6740 -0.1171 2.6349 27389TIP3 OH247271 3.733 1.415 12.154 1.1347 0.0180 -0.0979 27389TIP3 H147272 3.795 1.362 12.205 0.0170 -0.4939 0.7743 27389TIP3 H247273 3.677 1.350 12.111 1.6300 0.4618 -1.4573 27390TIP3 OH247274 6.340 0.397 1.356 0.4235 0.2963 0.3120 27390TIP3 H147275 6.356 0.348 1.436 1.0552 -0.3332 -0.1948 27390TIP3 H247276 6.400 0.471 1.360 -1.4421 1.8585 1.7204 27391TIP3 OH247277 11.758 7.512 3.492 0.2781 0.1378 -0.0291 27391TIP3 H147278 11.668 7.525 3.463 -0.5406 0.1442 2.3100 27391TIP3 H247279 11.808 7.579 3.445 -0.9954 0.4438 -1.0125 27392TIP3 OH247280 9.337 5.670 13.902 -0.3698 0.6423 0.4285 27392TIP3 H147281 9.414 5.615 13.920 -0.4101 0.0903 -1.0087 27392TIP3 H247282 9.286 5.666 13.983 0.0360 -0.7670 0.6448 27393TIP3 OH247283 3.616 9.866 11.269 -0.2875 0.2648 -0.0581 27393TIP3 H147284 3.608 9.933 11.201 0.9950 0.3585 -0.1426 27393TIP3 H247285 3.616 9.915 11.351 1.0203 0.4334 -0.1350 27394TIP3 OH247286 2.188 5.380 4.291 0.0124 0.4246 0.5771 27394TIP3 H147287 2.137 5.431 4.228 1.4517 0.0630 -0.9448 27394TIP3 H247288 2.162 5.289 4.275 -0.8106 0.4443 1.6666 27395TIP3 OH247289 5.523 9.291 5.031 0.3318 0.0658 0.5033 27395TIP3 H147290 5.586 9.220 5.022 1.2631 1.0472 -1.3978 27395TIP3 H247291 5.441 9.247 5.055 1.1252 -1.5161 0.4690 27396TIP3 OH247292 11.312 6.545 13.096 -0.0959 0.0431 -0.4754 27396TIP3 H147293 11.398 6.582 13.076 0.0174 -0.6562 -1.2969 27396TIP3 H247294 11.283 6.594 13.173 0.6731 0.8547 -0.6855 27397TIP3 OH247295 5.925 5.244 1.893 0.1783 -0.1225 0.2235 27397TIP3 H147296 5.988 5.241 1.965 -0.5678 -3.0193 0.8713 27397TIP3 H247297 5.932 5.158 1.852 -2.1874 0.0752 -0.7235 27398TIP3 OH247298 0.993 6.091 4.482 -0.6842 0.4132 -0.6143 27398TIP3 H147299 1.068 6.147 4.465 1.4109 -1.7932 0.7089 27398TIP3 H247300 0.961 6.066 4.395 0.9685 0.3744 -1.2416 27399TIP3 OH247301 0.868 12.081 13.726 -0.3005 0.6798 0.5659 27399TIP3 H147302 0.898 11.990 13.723 0.4641 0.6684 4.1331 27399TIP3 H247303 0.906 12.121 13.649 -1.0128 -2.0642 -1.3689 27400TIP3 OH247304 5.924 9.163 3.509 0.1977 -0.6378 0.2145 27400TIP3 H147305 5.995 9.194 3.454 0.0024 2.0408 1.2913 27400TIP3 H247306 5.859 9.129 3.448 0.8447 0.3320 -1.0672 27401TIP3 OH247307 2.072 3.533 0.214 0.5276 0.3253 -0.3874 27401TIP3 H147308 2.025 3.454 0.242 0.3702 0.6854 0.3876 27401TIP3 H247309 2.158 3.501 0.187 0.3872 -0.1393 -0.2996 27402TIP3 OH247310 5.315 5.691 10.317 0.3952 -0.1528 0.1469 27402TIP3 H147311 5.372 5.702 10.392 -1.7467 2.4487 1.5917 27402TIP3 H247312 5.230 5.723 10.347 -1.1848 -1.3365 -2.6648 27403TIP3 OH247313 10.095 3.106 5.588 0.2163 -0.0852 -0.5188 27403TIP3 H147314 10.066 3.183 5.539 1.8972 1.3973 0.6778 27403TIP3 H247315 10.018 3.078 5.637 -0.9527 -0.3992 -2.4222 27404TIP3 OH247316 2.390 8.875 13.994 0.1336 -0.0575 -0.5057 27404TIP3 H147317 2.404 8.824 14.073 0.1220 1.9842 0.8938 27404TIP3 H247318 2.455 8.842 13.932 0.9342 -0.9230 0.7434 27405TIP3 OH247319 11.986 6.960 1.109 -0.0114 0.1958 -0.2096 27405TIP3 H147320 12.001 7.005 1.026 -1.1837 -2.2163 -1.8149 27405TIP3 H247321 12.061 6.901 1.119 0.8537 1.4481 1.2349 27406TIP3 OH247322 11.526 4.121 11.905 -0.3143 0.0123 0.3345 27406TIP3 H147323 11.565 4.067 11.835 -0.2632 0.0532 0.3314 27406TIP3 H247324 11.509 4.205 11.863 -1.2397 -0.2943 0.0892 27407TIP3 OH247325 7.415 7.503 1.026 -0.5303 -0.2481 -0.2769 27407TIP3 H147326 7.451 7.531 0.942 -0.0691 0.5606 0.1728 27407TIP3 H247327 7.482 7.529 1.090 0.1616 -2.7965 0.1719 27408TIP3 OH247328 11.535 5.729 9.574 0.3693 0.4326 -0.1296 27408TIP3 H147329 11.557 5.788 9.646 0.8843 0.1266 -0.0325 27408TIP3 H247330 11.498 5.786 9.507 1.2398 0.9303 -0.2013 27409TIP3 OH247331 10.958 1.158 12.851 0.2295 0.2746 -0.0412 27409TIP3 H147332 10.918 1.075 12.826 -0.9148 0.4284 1.1684 27409TIP3 H247333 10.946 1.215 12.775 0.7002 -0.5509 -0.7435 27410TIP3 OH247334 8.063 4.788 4.380 -0.5079 -0.1264 -0.3795 27410TIP3 H147335 8.143 4.841 4.385 0.0962 -0.9825 -0.6189 27410TIP3 H247336 8.040 4.788 4.287 0.8800 -2.2111 -0.7919 27411TIP3 OH247337 9.315 3.658 8.967 -0.5538 0.2217 0.1683 27411TIP3 H147338 9.394 3.610 8.942 -0.0121 -0.0856 2.2699 27411TIP3 H247339 9.340 3.750 8.959 0.2897 0.1380 1.4159 27412TIP3 OH247340 11.887 8.476 11.087 0.0101 -0.2048 0.1384 27412TIP3 H147341 11.885 8.543 11.155 0.4445 -0.2852 0.2335 27412TIP3 H247342 11.966 8.426 11.105 -0.3803 -0.8335 0.1520 27413TIP3 OH247343 9.428 8.230 1.930 0.1719 0.9642 -0.4630 27413TIP3 H147344 9.389 8.185 2.005 -0.1304 -0.7771 -1.5981 27413TIP3 H247345 9.515 8.257 1.962 -0.3503 1.2201 0.8219 27414TIP3 OH247346 3.328 9.495 13.840 -0.2439 0.1184 0.0560 27414TIP3 H147347 3.266 9.451 13.898 1.5688 -0.5187 1.6168 27414TIP3 H247348 3.356 9.573 13.889 -0.1978 0.6869 -0.8518 27415TIP3 OH247349 7.268 3.159 12.835 -0.1313 0.1453 -0.3301 27415TIP3 H147350 7.265 3.255 12.836 2.3244 0.3088 -1.3285 27415TIP3 H247351 7.360 3.138 12.852 -0.6759 -2.0725 0.2279 27416TIP3 OH247352 10.664 4.205 12.531 0.0645 -0.4210 0.2529 27416TIP3 H147353 10.684 4.129 12.586 0.2420 -0.1943 0.5033 27416TIP3 H247354 10.693 4.280 12.582 2.3838 -0.3161 -1.0867 27417TIP3 OH247355 6.888 10.672 4.012 -0.5151 0.7490 -0.5255 27417TIP3 H147356 6.878 10.579 4.032 -0.2892 0.5014 -1.4971 27417TIP3 H247357 6.940 10.706 4.084 -1.4524 0.3449 0.3617 27418TIP3 OH247358 1.095 1.739 5.147 -0.2786 0.1190 -0.7137 27418TIP3 H147359 1.070 1.769 5.059 -1.2410 1.3827 -0.0324 27418TIP3 H247360 1.143 1.812 5.185 2.1430 -1.2444 -0.9593 27419TIP3 OH247361 1.882 0.232 10.579 -0.2900 0.2614 0.3145 27419TIP3 H147362 1.935 0.155 10.596 -1.4465 -0.4829 0.6637 27419TIP3 H247363 1.799 0.198 10.544 -0.5746 1.3770 -0.1642 27420TIP3 OH247364 0.532 9.727 13.020 -0.1294 0.2040 0.6746 27420TIP3 H147365 0.562 9.756 13.107 0.2168 0.8179 0.3581 27420TIP3 H247366 0.612 9.700 12.975 -0.4238 -1.1413 0.9037 27421TIP3 OH247367 5.581 9.311 11.283 0.8595 0.5917 -0.0520 27421TIP3 H147368 5.618 9.345 11.201 -0.5843 0.9442 -0.5910 27421TIP3 H247369 5.601 9.217 11.281 1.7426 0.7770 -0.2991 27422TIP3 OH247370 2.241 6.809 10.749 0.1832 -0.3721 -0.2637 27422TIP3 H147371 2.301 6.737 10.764 0.2671 0.0531 1.6260 27422TIP3 H247372 2.294 6.888 10.760 0.3732 0.0838 -3.4107 27423TIP3 OH247373 5.329 5.228 11.889 -0.6340 -0.3487 -0.1367 27423TIP3 H147374 5.350 5.176 11.812 -1.8683 -1.8739 0.5135 27423TIP3 H247375 5.381 5.190 11.959 -0.1509 0.4989 -0.0209 27424TIP3 OH247376 3.225 1.140 1.127 0.3691 0.2107 -0.3739 27424TIP3 H147377 3.234 1.187 1.044 -0.8801 1.5236 0.1889 27424TIP3 H247378 3.254 1.203 1.193 1.1854 -0.7577 0.2251 27425TIP3 OH247379 6.047 4.750 2.959 -0.1206 -0.4641 0.2423 27425TIP3 H147380 5.985 4.754 3.032 -0.3927 -0.8680 0.0374 27425TIP3 H247381 5.994 4.725 2.883 -0.3864 2.5447 -0.7176 27426TIP3 OH247382 3.335 10.250 11.008 -0.3201 -0.1148 -0.3380 27426TIP3 H147383 3.325 10.343 11.026 1.5296 0.8162 -3.4391 27426TIP3 H247384 3.303 10.207 11.088 0.1274 3.1519 1.7993 27427TIP3 OH247385 4.102 7.396 10.351 0.0284 0.4399 -0.0598 27427TIP3 H147386 4.025 7.382 10.406 0.8549 -2.3158 0.5346 27427TIP3 H247387 4.125 7.488 10.365 -1.9479 0.7953 1.2836 27428TIP3 OH247388 9.817 0.920 5.117 -0.8564 0.0020 0.1247 27428TIP3 H147389 9.820 1.008 5.153 0.0453 -0.3123 0.8491 27428TIP3 H247390 9.854 0.865 5.185 -0.7596 -0.8454 -0.5999 27429TIP3 OH247391 2.864 3.523 3.371 0.1247 0.3260 0.1842 27429TIP3 H147392 2.922 3.449 3.386 -0.2386 0.2139 1.0937 27429TIP3 H247393 2.894 3.560 3.288 3.1686 1.7869 1.7407 27430TIP3 OH247394 10.865 6.321 13.989 -0.1501 0.0843 -0.3561 27430TIP3 H147395 10.773 6.308 14.011 -0.1129 0.0743 -0.2019 27430TIP3 H247396 10.891 6.241 13.943 -0.1111 -0.0846 -0.0438 27431TIP3 OH247397 7.781 0.139 0.730 0.0052 0.2546 -0.0553 27431TIP3 H147398 7.787 0.108 0.821 -1.4990 2.2845 0.8462 27431TIP3 H247399 7.696 0.107 0.700 -0.7437 1.8267 0.2675 27432TIP3 OH247400 11.282 9.421 2.130 -0.8498 0.4512 0.1985 27432TIP3 H147401 11.198 9.434 2.085 -0.3176 1.7573 -0.4765 27432TIP3 H247402 11.348 9.448 2.066 0.1352 -0.9031 0.5870 27433TIP3 OH247403 8.054 11.241 12.987 0.4865 0.0720 0.3548 27433TIP3 H147404 8.054 11.146 12.978 0.9711 0.1180 -0.2662 27433TIP3 H247405 7.971 11.269 12.948 0.4345 -0.0847 0.3510 27434TIP3 OH247406 6.766 4.689 12.131 -0.1721 -0.0533 -0.3249 27434TIP3 H147407 6.837 4.708 12.193 -0.4618 -0.2487 0.0736 27434TIP3 H247408 6.694 4.744 12.160 -0.4351 -0.4329 -0.2521 27435TIP3 OH247409 10.427 8.199 10.641 0.3260 -0.1285 0.0767 27435TIP3 H147410 10.410 8.246 10.722 1.8361 0.3064 0.1762 27435TIP3 H247411 10.411 8.263 10.572 0.3542 -0.0837 0.1114 27436TIP3 OH247412 11.060 4.957 10.958 0.4428 -0.3444 -0.3825 27436TIP3 H147413 11.093 4.874 10.992 -0.2656 -0.2455 0.6017 27436TIP3 H247414 11.017 4.998 11.034 -0.7673 0.1060 -1.2842 27437TIP3 OH247415 12.197 7.392 12.527 -0.3446 -0.5364 -0.7850 27437TIP3 H147416 12.144 7.447 12.470 0.3945 -0.1416 -1.1080 27437TIP3 H247417 0.026 7.423 12.513 -0.3344 1.6061 2.7546 27438TIP3 OH247418 9.679 1.392 10.471 0.2673 -0.0847 0.3653 27438TIP3 H147419 9.718 1.383 10.385 1.3343 -1.6257 0.9710 27438TIP3 H247420 9.740 1.447 10.520 1.1319 -1.4969 0.9430 27439TIP3 OH247421 4.144 7.095 2.263 0.4923 0.3163 -0.5544 27439TIP3 H147422 4.234 7.065 2.272 0.4737 -0.6850 -2.9358 27439TIP3 H247423 4.091 7.020 2.289 0.3883 0.1542 -1.2112 27440TIP3 OH247424 6.710 8.777 1.810 -0.0306 0.1250 0.0146 27440TIP3 H147425 6.689 8.799 1.719 0.7039 0.2137 -0.1474 27440TIP3 H247426 6.671 8.691 1.824 -0.1076 0.0886 -0.4091 27441TIP3 OH247427 9.531 3.751 2.137 0.2828 -0.0112 0.5646 27441TIP3 H147428 9.476 3.772 2.212 0.0914 1.4119 0.0514 27441TIP3 H247429 9.480 3.778 2.061 2.0178 2.2322 0.1168 27442TIP3 OH247430 4.778 0.403 13.650 0.6161 -0.4098 -0.0161 27442TIP3 H147431 4.831 0.341 13.699 1.3418 -0.9658 -1.4419 27442TIP3 H247432 4.716 0.438 13.714 0.7273 -1.9923 1.0014 27443TIP3 OH247433 4.187 11.391 2.659 0.4192 -0.6456 0.3318 27443TIP3 H147434 4.179 11.393 2.564 1.8053 -0.3855 0.2007 27443TIP3 H247435 4.097 11.403 2.691 -0.2923 -2.2013 -0.9287 27444TIP3 OH247436 3.472 8.495 3.763 -0.1841 0.4878 -0.4405 27444TIP3 H147437 3.485 8.580 3.722 -2.6711 0.6785 -0.9964 27444TIP3 H247438 3.464 8.434 3.690 0.4053 -0.0521 -0.0670 27445TIP3 OH247439 10.065 10.859 13.286 -0.1719 0.1686 0.3151 27445TIP3 H147440 10.113 10.787 13.327 -1.5270 -0.6349 0.5347 27445TIP3 H247441 10.062 10.835 13.193 0.2755 0.4740 0.2176 27446TIP3 OH247442 9.886 8.650 13.174 -0.2961 -0.6515 -0.0758 27446TIP3 H147443 9.884 8.680 13.083 1.0188 -2.0149 -0.5928 27446TIP3 H247444 9.797 8.622 13.192 -1.0217 1.3013 -0.3098 27447TIP3 OH247445 9.300 6.522 11.269 0.0236 -0.5031 0.5278 27447TIP3 H147446 9.297 6.434 11.308 -0.9664 -0.9791 -0.5558 27447TIP3 H247447 9.230 6.521 11.204 1.3337 0.3939 -0.9664 27448TIP3 OH247448 9.565 11.281 12.186 -0.1063 -0.2015 -0.5121 27448TIP3 H147449 9.601 11.252 12.103 -0.1961 -1.8866 0.0029 27448TIP3 H247450 9.492 11.221 12.204 0.7321 -0.7426 1.3872 27449TIP3 OH247451 8.383 7.359 4.362 -0.1116 0.1424 0.4643 27449TIP3 H147452 8.398 7.439 4.411 1.5174 -0.7222 1.4641 27449TIP3 H247453 8.333 7.303 4.422 -0.4825 0.0863 0.1059 27450TIP3 OH247454 5.255 4.286 1.056 -0.3942 0.6155 0.3448 27450TIP3 H147455 5.182 4.325 1.104 0.2179 2.6303 -0.2643 27450TIP3 H247456 5.317 4.358 1.044 -0.1952 0.0817 -2.8070 27451TIP3 OH247457 2.702 5.296 10.990 -0.1372 0.5804 -0.1190 27451TIP3 H147458 2.681 5.320 10.900 0.6529 0.2317 -0.4078 27451TIP3 H247459 2.619 5.265 11.026 -0.3232 0.0974 -0.9329 27452TIP3 OH247460 9.990 7.751 0.611 0.6604 0.0559 0.2792 27452TIP3 H147461 9.979 7.846 0.604 -0.6434 0.0135 1.4398 27452TIP3 H247462 10.038 7.739 0.693 1.3508 -0.2825 -0.1594 27453TIP3 OH247463 5.981 9.903 2.581 -0.3170 0.0179 0.1060 27453TIP3 H147464 6.026 9.909 2.665 -0.4346 -0.8049 0.2369 27453TIP3 H247465 5.998 9.813 2.551 -3.0565 -0.8641 0.8461 27454TIP3 OH247466 11.667 1.941 0.538 -0.1052 -0.1348 -0.0297 27454TIP3 H147467 11.689 1.857 0.498 1.5128 0.5336 -0.6214 27454TIP3 H247468 11.738 1.999 0.512 -0.3418 1.0099 1.7332 27455TIP3 OH247469 12.017 4.943 4.533 0.1566 -0.4114 -0.3593 27455TIP3 H147470 12.001 4.928 4.626 -0.1211 0.3669 -0.2734 27455TIP3 H247471 11.991 5.034 4.518 -1.5249 -1.0447 -1.5936 27456TIP3 OH247472 10.916 5.960 12.931 -0.9139 0.4143 0.3002 27456TIP3 H147473 10.954 6.048 12.928 -1.9268 0.9024 1.1638 27456TIP3 H247474 10.876 5.955 13.018 -0.6984 -0.9849 0.3391 27457TIP3 OH247475 7.404 4.045 0.230 -0.1181 -0.0309 -0.4598 27457TIP3 H147476 7.324 4.006 0.265 0.5223 -0.5165 0.5211 27457TIP3 H247477 7.394 4.041 0.135 -1.4194 0.2701 -0.3424 27458TIP3 OH247478 4.664 5.352 0.553 0.7725 0.2943 -0.0421 27458TIP3 H147479 4.631 5.311 0.632 0.3819 0.8862 0.1030 27458TIP3 H247480 4.659 5.283 0.486 -0.5200 0.3024 0.0328 27459TIP3 OH247481 2.309 1.209 0.778 -0.3114 0.2588 0.6265 27459TIP3 H147482 2.254 1.282 0.806 1.0055 0.9282 1.5858 27459TIP3 H247483 2.249 1.135 0.771 -1.4935 1.1890 0.6623 27460TIP3 OH247484 9.696 7.399 4.285 -0.6341 -0.5528 0.4231 27460TIP3 H147485 9.643 7.383 4.363 -0.9246 1.0788 0.6007 27460TIP3 H247486 9.640 7.452 4.229 -0.0652 -0.8914 -0.4742 27461TIP3 OH247487 11.690 10.489 10.725 0.3019 0.3729 0.8826 27461TIP3 H147488 11.676 10.400 10.691 1.4731 0.3585 0.3827 27461TIP3 H247489 11.750 10.529 10.662 -0.5931 1.6905 0.8409 27462TIP3 OH247490 2.574 0.914 0.172 0.3334 0.3969 -0.2487 27462TIP3 H147491 2.503 0.856 0.143 1.0325 -2.0205 2.3471 27462TIP3 H247492 2.639 0.909 0.103 -0.3256 -0.6756 -0.8226 27463TIP3 OH247493 10.976 0.233 10.714 0.0037 -0.2469 -0.5085 27463TIP3 H147494 10.926 0.208 10.792 -0.0875 3.2450 0.7238 27463TIP3 H247495 10.915 0.286 10.663 1.4325 1.4152 -0.5739 27464TIP3 OH247496 5.496 4.065 0.559 -0.2019 0.8347 0.2565 27464TIP3 H147497 5.543 4.018 0.628 2.1089 1.4271 -0.8190 27464TIP3 H247498 5.430 4.003 0.528 1.2763 -0.8621 0.3880 27465TIP3 OH247499 5.305 11.414 12.816 0.7270 -1.1110 -0.4827 27465TIP3 H147500 5.224 11.368 12.839 0.3919 0.4277 1.8226 27465TIP3 H247501 5.275 11.500 12.785 1.4000 0.0379 1.7936 27466TIP3 OH247502 1.323 3.388 14.212 0.6272 -0.0061 0.6433 27466TIP3 H147503 1.323 3.469 0.030 0.6688 2.1173 -2.4403 27466TIP3 H247504 1.233 3.356 14.217 0.0173 1.5151 0.1773 27467TIP3 OH247505 7.336 8.515 9.688 -0.0403 -0.1215 -0.4039 27467TIP3 H147506 7.254 8.466 9.674 -0.9072 0.7809 1.2263 27467TIP3 H247507 7.340 8.528 9.782 1.3613 0.9521 -0.5853 27468TIP3 OH247508 5.649 11.778 12.834 -0.0024 -0.4959 0.2523 27468TIP3 H147509 5.626 11.700 12.885 1.0026 -1.4859 -0.7417 27468TIP3 H247510 5.697 11.834 12.896 -0.5616 -0.7543 0.9234 27469TIP3 OH247511 11.201 1.881 9.988 0.6306 0.1235 -0.4288 27469TIP3 H147512 11.288 1.916 10.008 0.4023 0.2056 0.4797 27469TIP3 H247513 11.187 1.901 9.896 0.3985 2.6922 0.1098 27470TIP3 OH247514 0.974 0.441 12.674 0.0875 -0.4594 -0.6501 27470TIP3 H147515 1.006 0.366 12.724 2.4570 1.1452 0.4240 27470TIP3 H247516 0.952 0.507 12.740 -0.8981 0.2105 -1.6041 27471TIP3 OH247517 9.629 4.953 2.034 -0.5202 0.0549 -0.0092 27471TIP3 H147518 9.579 4.884 1.990 0.4061 -0.4327 -0.3339 27471TIP3 H247519 9.569 4.988 2.100 -1.1550 -0.7615 -0.1352 27472TIP3 OH247520 11.613 10.419 2.112 0.6699 0.4633 -0.9849 27472TIP3 H147521 11.519 10.401 2.105 0.7739 0.1075 -1.4959 27472TIP3 H247522 11.617 10.509 2.145 0.1271 1.2842 -2.9813 27473TIP3 OH247523 7.326 11.602 9.719 -0.5391 0.4465 -0.2093 27473TIP3 H147524 7.265 11.676 9.725 0.5461 1.5175 -1.7135 27473TIP3 H247525 7.378 11.608 9.798 -0.7422 1.0442 -0.1133 27474TIP3 OH247526 11.468 10.606 0.198 -0.1408 -0.6568 0.4998 27474TIP3 H147527 11.445 10.600 0.106 0.1791 -1.6343 0.4728 27474TIP3 H247528 11.420 10.682 0.230 -1.9532 -1.5504 0.0286 27475TIP3 OH247529 8.644 0.385 3.401 -0.1415 0.0627 0.8626 27475TIP3 H147530 8.730 0.393 3.360 -0.4610 0.3722 0.2447 27475TIP3 H247531 8.652 0.434 3.483 -0.0554 1.0330 0.2866 27476TIP3 OH247532 7.079 11.428 13.413 0.3439 0.4111 0.6777 27476TIP3 H147533 7.151 11.429 13.350 -0.2134 0.9295 0.0405 27476TIP3 H247534 7.116 11.469 13.491 0.8689 0.2728 0.5102 27477TIP3 OH247535 5.230 4.557 4.773 -0.1461 -0.0714 -0.4699 27477TIP3 H147536 5.309 4.524 4.732 -0.9863 -0.5223 -1.7827 27477TIP3 H247537 5.164 4.489 4.758 -0.9545 0.5855 -0.0019 27478TIP3 OH247538 6.129 4.843 9.295 -0.1545 -0.3920 0.3603 27478TIP3 H147539 6.134 4.754 9.262 -0.8877 0.5249 -2.5372 27478TIP3 H247540 6.207 4.854 9.349 1.6024 -1.8677 -1.7292 27479TIP3 OH247541 1.842 6.371 14.203 -0.2606 0.7094 -0.1592 27479TIP3 H147542 1.773 6.427 0.004 -0.5784 -0.8414 1.9453 27479TIP3 H247543 1.796 6.294 14.169 0.2963 0.6156 -0.7138 27480TIP3 OH247544 2.746 12.057 3.855 0.1892 -0.0582 -0.0938 27480TIP3 H147545 2.699 12.089 3.932 2.3567 1.7358 0.5942 27480TIP3 H247546 2.747 12.133 3.795 2.3463 0.0652 0.0348 27481TIP3 OH247547 1.349 7.312 1.577 0.4981 0.4953 0.3225 27481TIP3 H147548 1.257 7.288 1.572 0.5789 0.3738 -0.7447 27481TIP3 H247549 1.396 7.233 1.548 0.9358 0.6376 0.6251 27482TIP3 OH247550 4.532 6.156 0.595 -0.2596 -0.1225 -0.1370 27482TIP3 H147551 4.603 6.119 0.543 -0.1310 -0.9793 0.6197 27482TIP3 H247552 4.453 6.110 0.565 -0.5367 0.9406 -1.0879 27483TIP3 OH247553 7.366 2.631 0.667 0.3252 -0.1723 0.3783 27483TIP3 H147554 7.415 2.696 0.616 1.0049 0.0947 1.3445 27483TIP3 H247555 7.375 2.550 0.617 -0.1522 0.3643 -0.6117 27484TIP3 OH247556 6.677 7.690 4.269 0.9574 -0.0917 -0.6100 27484TIP3 H147557 6.711 7.637 4.341 -1.3299 0.0991 0.7013 27484TIP3 H247558 6.630 7.628 4.213 -0.1173 0.2355 -0.0931 27485TIP3 OH247559 0.064 9.951 2.426 -0.6863 0.1154 -0.2203 27485TIP3 H147560 0.046 9.968 2.334 0.7416 1.6386 -0.2580 27485TIP3 H247561 0.157 9.969 2.437 -0.7304 -0.4436 1.4399 27486TIP3 OH247562 7.130 10.828 9.491 -0.5759 -0.0406 -0.0811 27486TIP3 H147563 7.095 10.797 9.574 -0.1713 0.2490 0.1985 27486TIP3 H247564 7.221 10.799 9.490 -0.9541 -1.2992 -1.0618 27487TIP3 OH247565 6.552 8.709 11.408 0.5919 -0.5729 -0.1371 27487TIP3 H147566 6.547 8.748 11.495 1.5465 1.1852 -0.8294 27487TIP3 H247567 6.491 8.760 11.355 2.2628 0.4252 -1.1907 27488TIP3 OH247568 8.694 9.207 8.854 -0.4748 0.4771 -0.5878 27488TIP3 H147569 8.749 9.246 8.922 -0.3010 -0.3461 -0.2484 27488TIP3 H247570 8.640 9.280 8.822 0.2942 1.1366 -0.4167 27489TIP3 OH247571 7.550 4.062 10.502 0.0116 0.0319 -0.2047 27489TIP3 H147572 7.481 4.108 10.550 1.5004 1.5862 0.5225 27489TIP3 H247573 7.546 4.101 10.414 -0.5125 -0.4257 -0.3914 27490TIP3 OH247574 1.085 0.118 2.574 0.4061 0.0994 0.0587 27490TIP3 H147575 1.025 0.191 2.559 1.5814 1.1508 0.3489 27490TIP3 H247576 1.071 0.093 2.665 0.0921 0.0325 -0.0058 27491TIP3 OH247577 9.593 7.802 13.030 0.4970 -0.4990 0.1102 27491TIP3 H147578 9.585 7.732 13.095 1.2200 -0.9376 -0.2681 27491TIP3 H247579 9.563 7.880 13.077 0.2961 -0.9397 0.7376 27492TIP3 OH247580 12.238 0.518 14.155 0.3063 0.4454 -0.3055 27492TIP3 H147581 12.189 0.581 14.208 -1.4129 -0.6041 -0.5789 27492TIP3 H247582 0.035 0.572 14.101 0.9420 1.6157 1.4560 27493TIP3 OH247583 4.099 11.548 0.060 0.2416 -0.0093 -0.3402 27493TIP3 H147584 4.018 11.589 0.090 -0.2399 -0.7455 -0.5897 27493TIP3 H247585 4.114 11.477 0.123 0.2255 -0.3974 -0.7664 27494TIP3 OH247586 1.230 4.606 3.192 0.0305 0.6057 -0.2226 27494TIP3 H147587 1.273 4.652 3.120 -1.0319 -0.3117 -1.4970 27494TIP3 H247588 1.302 4.578 3.249 0.9833 0.4590 -1.4639 27495TIP3 OH247589 6.976 5.699 0.334 0.5463 -0.2952 -0.0873 27495TIP3 H147590 7.043 5.648 0.379 1.7049 -0.5745 -1.9923 27495TIP3 H247591 7.009 5.789 0.334 0.6648 -0.3342 -0.5374 27496TIP3 OH247592 9.728 4.638 10.578 -0.2484 0.3187 -0.1134 27496TIP3 H147593 9.795 4.689 10.623 0.2326 -0.0237 -0.4349 27496TIP3 H247594 9.769 4.554 10.560 -0.6526 0.2163 -0.6023 27497TIP3 OH247595 4.113 6.594 0.928 0.1500 -0.3480 -0.0645 27497TIP3 H147596 4.056 6.523 0.900 0.6610 -0.7254 -0.1556 27497TIP3 H247597 4.116 6.654 0.854 -3.1901 1.6777 1.2148 27498TIP3 OH247598 4.752 9.253 8.832 -0.2682 0.0437 0.4449 27498TIP3 H147599 4.845 9.252 8.808 -0.5498 0.3192 -0.6780 27498TIP3 H247600 4.740 9.338 8.875 -0.1429 0.2728 0.0265 27499TIP3 OH247601 1.077 11.170 2.723 0.1604 0.4736 0.6777 27499TIP3 H147602 1.123 11.230 2.665 -1.0834 -0.4773 -1.3926 27499TIP3 H247603 1.145 11.111 2.756 0.5801 -0.6391 -1.9662 27500TIP3 OH247604 2.901 4.424 4.851 -0.0575 0.5455 -0.3598 27500TIP3 H147605 2.992 4.450 4.867 -0.7252 3.1093 -0.4068 27500TIP3 H247606 2.884 4.356 4.916 1.2058 1.6491 1.1839 27501TIP3 OH247607 1.002 2.365 10.602 -0.2517 0.0170 0.4823 27501TIP3 H147608 1.040 2.284 10.635 1.2190 0.3748 -0.2618 27501TIP3 H247609 1.076 2.413 10.563 -0.9790 1.9206 1.3063 27502TIP3 OH247610 0.776 7.492 11.213 0.7124 -0.1503 0.1455 27502TIP3 H147611 0.780 7.560 11.146 3.2623 1.5319 1.8073 27502TIP3 H247612 0.740 7.536 11.290 1.7814 -0.8231 1.0682 27503TIP3 OH247613 11.955 0.083 2.282 -0.0444 0.5225 0.4698 27503TIP3 H147614 12.024 0.017 2.276 1.2137 1.8787 -1.0039 27503TIP3 H247615 11.944 0.114 2.193 -0.2250 2.6441 1.1760 27504TIP3 OH247616 4.187 10.326 3.526 -0.0998 -0.4730 0.2524 27504TIP3 H147617 4.135 10.253 3.492 0.2590 0.0345 -1.4991 27504TIP3 H247618 4.182 10.317 3.621 -2.6538 -0.9542 0.1509 27505TIP3 OH247619 6.052 12.185 13.814 -0.2895 0.5837 0.0431 27505TIP3 H147620 6.136 12.205 13.855 0.2995 0.0861 -0.8698 27505TIP3 H247621 6.076 12.138 13.734 -1.4875 -0.8016 0.4630 27506TIP3 OH247622 1.962 1.741 3.734 -0.5177 0.5853 -0.7412 27506TIP3 H147623 1.941 1.735 3.827 0.2030 0.5762 -0.5723 27506TIP3 H247624 1.902 1.679 3.692 -3.0214 2.7759 -0.6744 27507TIP3 OH247625 8.430 1.188 0.197 0.1022 -0.8210 0.0935 27507TIP3 H147626 8.484 1.215 0.271 -0.7563 0.3586 0.3235 27507TIP3 H247627 8.488 1.196 0.121 0.8368 -1.5483 0.5530 27508TIP3 OH247628 11.918 9.496 3.151 -0.3079 0.1735 0.5263 27508TIP3 H147629 11.995 9.439 3.153 -1.4921 -1.5436 -0.4275 27508TIP3 H247630 11.906 9.518 3.058 -1.5777 -0.4991 0.5079 27509TIP3 OH247631 5.362 4.307 9.756 0.3319 -0.6734 0.2405 27509TIP3 H147632 5.271 4.318 9.785 0.8531 -0.7745 2.0651 27509TIP3 H247633 5.370 4.363 9.679 -0.4847 1.8417 1.8454 27510TIP3 OH247634 11.178 5.034 3.341 0.0224 1.2409 -0.4372 27510TIP3 H147635 11.229 5.015 3.263 1.4238 -3.6910 1.3169 27510TIP3 H247636 11.093 4.991 3.326 0.2414 0.3965 0.6130 27511TIP3 OH247637 6.972 5.324 13.379 -0.2520 -0.2227 0.2589 27511TIP3 H147638 7.002 5.301 13.467 -0.3182 0.5723 0.5021 27511TIP3 H247639 6.879 5.343 13.390 0.1358 1.8765 0.4585 27512TIP3 OH247640 0.851 2.413 12.968 -0.0608 -0.4438 1.1598 27512TIP3 H147641 0.937 2.431 13.006 -0.0268 1.2343 0.3996 27512TIP3 H247642 0.839 2.482 12.902 -1.5613 -1.2364 0.5451 27513TIP3 OH247643 9.698 11.867 2.342 -1.0981 -0.4891 -0.3998 27513TIP3 H147644 9.642 11.884 2.418 -0.8877 -0.3951 -0.2650 27513TIP3 H247645 9.643 11.890 2.266 -0.5545 1.6767 -0.2165 27514TIP3 OH247646 9.803 9.124 13.895 -0.0981 -0.1442 -0.4037 27514TIP3 H147647 9.772 9.162 13.977 -1.5843 1.6295 -1.7055 27514TIP3 H247648 9.893 9.156 13.886 -0.7735 1.8038 -0.6553 27515TIP3 OH247649 4.506 11.309 9.788 -0.3994 -0.0925 -0.6948 27515TIP3 H147650 4.475 11.383 9.841 -0.3012 0.1227 -0.9341 27515TIP3 H247651 4.427 11.263 9.762 -0.3529 -1.9366 2.0808 27516TIP3 OH247652 12.036 9.746 3.796 1.0481 0.3834 -0.5768 27516TIP3 H147653 11.981 9.711 3.866 2.3921 -2.0542 -0.6396 27516TIP3 H247654 11.976 9.801 3.744 -1.3928 -2.1633 -0.6687 27517TIP3 OH247655 4.259 6.835 2.469 -0.0761 0.2651 0.1840 27517TIP3 H147656 4.323 6.906 2.479 -0.8232 1.2110 -1.4097 27517TIP3 H247657 4.181 6.868 2.514 -0.5642 0.6719 -0.9324 27518TIP3 OH247658 10.952 4.404 14.211 0.3412 0.1707 -0.5376 27518TIP3 H147659 11.009 4.330 14.231 0.6234 0.4137 -0.4374 27518TIP3 H247660 10.952 4.457 0.058 -0.9341 -0.4099 -0.1204 27519TIP3 OH247661 3.584 0.869 0.547 -0.1247 -0.1214 -0.5579 27519TIP3 H147662 3.676 0.862 0.523 0.4756 0.4309 1.4162 27519TIP3 H247663 3.573 0.961 0.573 -0.3180 -0.8665 2.4131 27520TIP3 OH247664 5.896 3.774 12.161 0.0245 0.5504 -0.0988 27520TIP3 H147665 5.865 3.719 12.232 -0.6830 1.3513 0.2305 27520TIP3 H247666 5.859 3.735 12.082 0.0748 0.1812 0.0585 27521TIP3 OH247667 3.897 9.109 4.718 -0.5775 0.0170 -0.0758 27521TIP3 H147668 3.818 9.152 4.752 -0.1557 -0.6759 1.8628 27521TIP3 H247669 3.866 9.058 4.643 -1.8745 0.1825 0.3306 27522TIP3 OH247670 10.079 1.910 2.333 0.0002 0.6641 0.1411 27522TIP3 H147671 10.024 1.848 2.383 -0.5726 1.0062 -0.0554 27522TIP3 H247672 10.017 1.957 2.278 0.8093 -1.2633 -2.6316 27523TIP3 OH247673 10.877 3.519 13.750 0.2411 -0.2651 -0.1574 27523TIP3 H147674 10.850 3.599 13.705 0.1146 -0.1015 0.2156 27523TIP3 H247675 10.816 3.509 13.822 -0.0046 -0.9247 -0.4468 27524TIP3 OH247676 10.315 2.130 1.485 -0.1988 -0.5592 0.0316 27524TIP3 H147677 10.349 2.148 1.398 0.6679 1.7888 0.7809 27524TIP3 H247678 10.232 2.177 1.490 -0.4169 -0.9692 0.3532 27525TIP3 OH247679 8.215 6.616 13.751 0.2417 0.4935 0.1076 27525TIP3 H147680 8.303 6.638 13.720 0.2112 -1.4259 -1.4573 27525TIP3 H247681 8.156 6.653 13.686 -0.1055 1.0055 0.6912 27526TIP3 OH247682 8.357 1.564 5.009 -0.0437 -0.6365 0.0756 27526TIP3 H147683 8.358 1.580 5.103 1.0295 -1.0380 0.1464 27526TIP3 H247684 8.363 1.651 4.969 1.8974 -0.5693 0.4152 27527TIP3 OH247685 2.912 3.503 13.124 -0.4080 -0.1006 0.2873 27527TIP3 H147686 2.833 3.552 13.101 0.1323 -0.0783 -1.7072 27527TIP3 H247687 2.885 3.411 13.119 -0.8125 -0.0769 1.6792 27528TIP3 OH247688 10.888 4.976 9.120 -0.1923 0.0975 -0.4095 27528TIP3 H147689 10.913 4.934 9.202 -2.0067 -0.8697 -0.2973 27528TIP3 H247690 10.816 4.923 9.087 0.3569 0.5878 -2.5386 27529TIP3 OH247691 10.019 9.561 4.724 0.5759 -0.2498 -0.0495 27529TIP3 H147692 10.043 9.604 4.807 1.0750 -2.9159 1.2898 27529TIP3 H247693 9.968 9.484 4.751 -0.9663 -0.1239 -2.3693 27530TIP3 OH247694 2.463 3.603 3.660 -0.3174 0.4731 -0.0299 27530TIP3 H147695 2.536 3.591 3.721 2.1026 0.2473 -2.7475 27530TIP3 H247696 2.420 3.683 3.689 1.7067 1.2261 1.0643 27531TIP3 OH247697 8.304 8.250 13.021 -0.0076 0.0432 0.4508 27531TIP3 H147698 8.271 8.161 13.026 -1.0629 0.4793 2.6625 27531TIP3 H247699 8.387 8.243 12.973 -0.9188 -1.8082 -0.9772 27532TIP3 OH247700 3.451 9.987 1.642 -0.3582 0.6471 0.4337 27532TIP3 H147701 3.464 10.063 1.585 0.2912 0.6259 0.5471 27532TIP3 H247702 3.393 9.929 1.593 -3.1288 2.3796 1.4104 27533TIP3 OH247703 5.303 2.530 9.915 -0.1218 -0.1698 -0.2705 27533TIP3 H147704 5.338 2.442 9.899 3.2716 1.5829 -4.3504 27533TIP3 H247705 5.263 2.555 9.832 -2.7150 1.6168 1.3686 27534TIP3 OH247706 11.032 9.112 13.708 0.1452 -0.0555 0.2679 27534TIP3 H147707 11.027 9.206 13.726 -0.8539 -0.3915 2.0848 27534TIP3 H247708 11.084 9.105 13.628 1.9568 1.9269 1.1737 27535TIP3 OH247709 7.161 4.944 11.721 -0.0064 0.1589 -0.2470 27535TIP3 H147710 7.192 4.854 11.730 0.0733 0.2496 0.4592 27535TIP3 H247711 7.086 4.938 11.663 1.0769 -0.1241 -1.6703 27536TIP3 OH247712 9.719 10.598 14.008 -0.3731 0.7794 0.7949 27536TIP3 H147713 9.672 10.606 14.091 0.3011 0.8685 1.1853 27536TIP3 H247714 9.808 10.629 14.029 -0.6977 2.7370 -0.4562 27537TIP3 OH247715 9.960 6.340 9.527 0.2792 0.9398 0.5712 27537TIP3 H147716 10.031 6.293 9.484 -0.8831 -0.2605 -0.1148 27537TIP3 H247717 9.881 6.295 9.499 -0.6711 1.1830 2.6204 27538TIP3 OH247718 2.616 5.386 1.784 -0.5229 0.8204 0.5224 27538TIP3 H147719 2.712 5.384 1.791 -0.4159 -0.2667 -0.7055 27538TIP3 H247720 2.587 5.438 1.858 0.8598 -1.1934 2.6061 27539TIP3 OH247721 10.844 5.477 12.557 0.7903 0.3348 -0.5401 27539TIP3 H147722 10.751 5.460 12.574 0.9589 1.2026 1.5152 27539TIP3 H247723 10.875 5.396 12.516 -0.5504 -0.5614 0.1158 27540TIP3 OH247724 2.690 10.798 10.211 -0.2985 -0.0419 0.6387 27540TIP3 H147725 2.741 10.742 10.153 -2.4395 -2.1810 0.6528 27540TIP3 H247726 2.685 10.882 10.166 -0.6968 -1.2101 -1.6140 27541TIP3 OH247727 8.883 0.739 9.446 0.2556 0.0571 0.1772 27541TIP3 H147728 8.876 0.644 9.431 -0.0885 -0.3831 2.6776 27541TIP3 H247729 8.968 0.763 9.411 -0.3975 -0.7628 -2.1953 27542TIP3 OH247730 0.820 11.147 11.557 0.0929 -0.2468 -0.4210 27542TIP3 H147731 0.823 11.237 11.525 2.9655 -0.5573 -1.3740 27542TIP3 H247732 0.736 11.113 11.527 -0.8892 1.9727 -0.3797 27543TIP3 OH247733 10.600 10.231 5.402 -0.0395 -0.1112 0.3818 27543TIP3 H147734 10.658 10.174 5.353 -1.0906 -1.7045 0.9031 27543TIP3 H247735 10.583 10.184 5.483 1.0604 2.1109 2.0262 27544TIP3 OH247736 7.075 0.278 8.448 0.8842 -0.2025 0.3572 27544TIP3 H147737 7.101 0.347 8.387 -1.9987 0.1495 -0.6407 27544TIP3 H247738 7.139 0.283 8.519 0.9494 3.3429 0.2103 27545TIP3 OH247739 7.087 3.875 2.632 -0.0486 -0.0908 -0.1933 27545TIP3 H147740 7.047 3.956 2.600 0.4935 -0.6942 -2.5995 27545TIP3 H247741 7.103 3.823 2.553 0.6950 -2.0686 1.1670 27546TIP3 OH247742 9.331 6.759 3.691 0.0496 -0.7188 0.8500 27546TIP3 H147743 9.254 6.794 3.646 0.6655 0.8762 0.9567 27546TIP3 H247744 9.354 6.680 3.642 -0.6488 -0.2837 -0.2158 27547TIP3 OH247745 8.774 7.771 3.708 -0.1550 -0.2300 -0.0345 27547TIP3 H147746 8.795 7.732 3.793 0.2646 2.3072 1.1087 27547TIP3 H247747 8.843 7.739 3.649 1.4214 0.4604 1.3623 27548TIP3 OH247748 3.442 9.900 3.940 0.8835 -0.2533 0.1830 27548TIP3 H147749 3.380 9.830 3.922 0.6791 -0.7132 2.3598 27548TIP3 H247750 3.387 9.975 3.964 1.0287 -0.9683 3.2030 27549TIP3 OH247751 2.888 1.273 13.579 0.1336 0.8176 -0.5871 27549TIP3 H147752 2.856 1.244 13.493 0.8890 0.0717 -0.6318 27549TIP3 H247753 2.916 1.193 13.623 2.0050 1.4093 -0.5991 27550TIP3 OH247754 11.868 4.919 1.175 0.3547 0.3889 0.1530 27550TIP3 H147755 11.949 4.921 1.123 0.7028 -0.6870 0.6101 27550TIP3 H247756 11.803 4.880 1.117 0.5835 -0.2310 0.3016 27551TIP3 OH247757 4.707 2.252 10.253 -0.4192 -0.1914 0.5924 27551TIP3 H147758 4.683 2.188 10.320 -1.7431 -1.4604 -0.9898 27551TIP3 H247759 4.742 2.326 10.302 0.2736 -1.7184 2.5698 27552TIP3 OH247760 10.300 12.100 8.780 -0.3241 0.5947 -0.0038 27552TIP3 H147761 10.212 12.120 8.812 0.4065 1.7016 1.4447 27552TIP3 H247762 10.349 12.181 8.791 1.5996 -0.6934 1.9426 27553TIP3 OH247763 7.141 4.412 12.513 -0.3675 0.2031 0.7765 27553TIP3 H147764 7.077 4.384 12.447 1.5605 1.2239 -1.7041 27553TIP3 H247765 7.104 4.493 12.549 -0.9227 0.2916 0.0349 27554TIP3 OH247766 8.840 0.073 13.021 -0.6249 -0.0648 0.3758 27554TIP3 H147767 8.845 12.238 13.021 -1.6828 -0.1296 0.6538 27554TIP3 H247768 8.930 0.101 13.007 -0.2320 -1.1021 0.7022 27555TIP3 OH247769 1.017 9.689 11.220 0.0463 0.0118 0.2309 27555TIP3 H147770 0.925 9.715 11.230 0.6391 1.9597 1.2262 27555TIP3 H247771 1.051 9.690 11.310 0.9193 -1.1972 -0.0714 27556TIP3 OH247772 6.120 0.869 4.353 -0.1213 -0.3509 0.3630 27556TIP3 H147773 6.025 0.872 4.354 -0.1075 0.0928 0.8069 27556TIP3 H247774 6.142 0.794 4.408 -0.1558 2.2336 4.2654 27557TIP3 OH247775 3.215 2.940 11.391 0.0767 -0.0920 -0.3626 27557TIP3 H147776 3.183 2.965 11.478 1.3406 -0.7594 0.3238 27557TIP3 H247777 3.137 2.909 11.345 -0.6643 0.5518 0.4287 27558TIP3 OH247778 6.409 7.501 14.148 -0.5816 0.1302 0.3787 27558TIP3 H147779 6.320 7.530 14.167 -1.0064 -0.6631 -0.3351 27558TIP3 H247780 6.451 7.495 0.001 -2.0037 -1.9372 1.0161 27559TIP3 OH247781 5.751 5.043 4.435 0.2070 -0.2588 0.2585 27559TIP3 H147782 5.754 5.106 4.506 -0.0875 0.0784 -0.0234 27559TIP3 H247783 5.709 5.090 4.363 1.6346 -0.1788 -0.5465 27560TIP3 OH247784 9.223 3.299 0.557 0.5103 -0.1134 -0.3032 27560TIP3 H147785 9.282 3.229 0.531 1.0461 0.1528 0.1908 27560TIP3 H247786 9.267 3.380 0.530 0.0432 0.0549 -0.5807 27561TIP3 OH247787 11.093 9.574 4.075 0.0876 -0.4465 -0.0234 27561TIP3 H147788 11.101 9.666 4.100 2.1599 -0.4316 -0.5685 27561TIP3 H247789 11.000 9.563 4.052 0.0497 1.8663 -1.2733 27562TIP3 OH247790 9.165 8.641 13.930 -0.1216 -0.0910 -0.0090 27562TIP3 H147791 9.231 8.594 13.880 1.1523 -0.2889 1.7602 27562TIP3 H247792 9.105 8.676 13.864 0.5478 -1.6896 -1.5334 27563TIP3 OH247793 3.857 5.150 12.835 0.4224 0.3940 -0.2319 27563TIP3 H147794 3.777 5.141 12.784 0.8686 0.3630 -0.9482 27563TIP3 H247795 3.927 5.122 12.775 1.0000 0.7556 0.2585 27564TIP3 OH247796 11.192 7.018 12.960 0.2408 0.4956 -0.2136 27564TIP3 H147797 11.221 7.106 12.939 0.0935 0.5127 -0.3457 27564TIP3 H247798 11.196 6.970 12.878 0.0729 0.4500 -0.1966 27565TIP3 OH247799 1.856 9.904 11.870 0.5171 0.0311 -0.4469 27565TIP3 H147800 1.885 9.813 11.877 0.6570 -0.0862 -2.1144 27565TIP3 H247801 1.859 9.938 11.960 -0.5424 -1.8940 0.3692 27566TIP3 OH247802 3.000 0.099 12.928 -0.5287 -0.1633 -0.2876 27566TIP3 H147803 2.931 0.136 12.872 -1.6891 -0.2937 1.0214 27566TIP3 H247804 3.065 0.065 12.866 -2.2950 -1.3051 -1.5838 27567TIP3 OH247805 3.089 0.577 1.615 0.5456 0.2964 0.1988 27567TIP3 H147806 3.090 0.606 1.706 1.3446 -1.8603 0.9343 27567TIP3 H247807 3.057 0.653 1.566 2.5614 2.3988 1.9336 27568TIP3 OH247808 1.446 9.288 9.656 -0.1935 -0.2775 -0.6379 27568TIP3 H147809 1.381 9.334 9.603 -1.1160 -0.9751 -0.1286 27568TIP3 H247810 1.431 9.320 9.745 -1.0780 -1.7698 -0.2138 27569TIP3 OH247811 0.358 10.070 10.601 -0.3973 -0.0905 0.2692 27569TIP3 H147812 0.404 10.034 10.677 0.1965 -2.1172 -0.9832 27569TIP3 H247813 0.416 10.139 10.568 0.3296 -0.6090 0.4495 27570TIP3 OH247814 4.748 2.001 5.036 0.0649 0.5677 0.2152 27570TIP3 H147815 4.747 2.011 4.940 -1.5964 -1.3551 -0.0167 27570TIP3 H247816 4.791 2.081 5.067 -1.9107 2.6457 -1.9665 27571TIP3 OH247817 5.148 9.958 0.691 -0.4476 -0.7358 -0.0855 27571TIP3 H147818 5.237 9.977 0.722 -0.2551 0.3689 -1.2487 27571TIP3 H247819 5.159 9.892 0.623 -0.6924 -1.7574 0.8336 27572TIP3 OH247820 2.406 3.033 13.019 0.2489 -0.0485 -0.0628 27572TIP3 H147821 2.338 2.967 13.032 -0.4605 0.8708 1.0648 27572TIP3 H247822 2.357 3.114 13.003 1.0516 0.7533 1.3895 27573TIP3 OH247823 4.046 3.125 3.155 0.2178 0.3056 0.0583 27573TIP3 H147824 4.041 3.215 3.187 -0.9862 -0.1499 1.2775 27573TIP3 H247825 4.138 3.102 3.160 0.2171 0.5969 2.3633 27574TIP3 OH247826 0.920 11.973 2.406 -0.6057 0.1663 -0.6108 27574TIP3 H147827 0.853 12.041 2.410 -0.0101 0.7813 -0.9082 27574TIP3 H247828 0.870 11.891 2.403 -1.3647 0.6359 -1.3872 27575TIP3 OH247829 10.135 6.590 5.475 -0.4151 -0.3841 -0.5741 27575TIP3 H147830 10.188 6.662 5.440 -1.3810 0.5315 -0.1955 27575TIP3 H247831 10.123 6.531 5.400 1.7066 -1.0041 -0.5019 27576TIP3 OH247832 2.243 9.949 10.191 0.9784 0.4465 0.3281 27576TIP3 H147833 2.206 9.939 10.279 0.1669 -1.1793 -0.1713 27576TIP3 H247834 2.179 10.001 10.143 0.8089 0.2474 0.3391 27577TIP3 OH247835 0.310 8.356 3.710 0.8258 -0.2935 -0.4312 27577TIP3 H147836 0.324 8.360 3.805 -2.8240 0.3690 0.2355 27577TIP3 H247837 0.292 8.264 3.692 2.2927 -0.5599 -0.6994 27578TIP3 OH247838 6.608 4.125 9.640 0.0716 -0.2914 -0.0792 27578TIP3 H147839 6.576 4.088 9.722 -0.3703 0.2836 0.0121 27578TIP3 H247840 6.648 4.051 9.594 1.4513 -0.3681 1.1906 27579TIP3 OH247841 9.802 5.024 13.789 -0.2444 -0.0788 -0.4167 27579TIP3 H147842 9.859 5.006 13.714 1.6965 -1.7769 1.3432 27579TIP3 H247843 9.752 4.943 13.801 1.2108 -0.7784 1.4773 27580TIP3 OH247844 0.101 6.321 1.483 -0.1347 0.9218 0.3071 27580TIP3 H147845 0.179 6.314 1.428 -0.5447 0.6133 -0.2441 27580TIP3 H247846 0.115 6.258 1.554 -0.7561 -0.6284 -0.8812 27581TIP3 OH247847 0.251 4.549 2.613 -0.0842 -0.1702 -0.1349 27581TIP3 H147848 0.284 4.461 2.634 -3.1802 -1.0754 1.5692 27581TIP3 H247849 0.225 4.543 2.520 -0.7692 -1.2870 0.1030 27582TIP3 OH247850 7.464 8.132 9.758 -0.5036 -0.6869 -0.1083 27582TIP3 H147851 7.513 8.162 9.681 -0.0015 0.3363 0.5793 27582TIP3 H247852 7.531 8.100 9.818 -0.7184 0.1788 0.6077 27583TIP3 OH247853 10.664 2.941 8.753 0.1486 0.5016 -0.6995 27583TIP3 H147854 10.568 2.944 8.748 0.1300 0.3545 -0.4336 27583TIP3 H247855 10.688 3.017 8.807 0.1383 0.1582 -0.2039 27584TIP3 OH247856 7.474 4.952 3.421 -0.1573 -0.3181 -0.0521 27584TIP3 H147857 7.404 5.017 3.413 0.3136 0.1354 -0.5133 27584TIP3 H247858 7.477 4.910 3.336 0.6991 0.2455 -0.3055 27585TIP3 OH247859 11.183 11.455 0.996 -0.1515 -0.3211 -0.2465 27585TIP3 H147860 11.121 11.382 0.998 0.2808 -0.8122 -2.3322 27585TIP3 H247861 11.129 11.533 0.986 -0.6939 -0.1261 3.0001 27586TIP3 OH247862 1.301 11.850 3.185 -0.0829 -0.4509 0.3682 27586TIP3 H147863 1.234 11.918 3.189 -1.2373 -1.5737 0.7856 27586TIP3 H247864 1.378 11.894 3.148 -1.4117 0.6009 -1.2998 27587TIP3 OH247865 9.023 9.656 14.228 0.2431 0.0740 0.1557 27587TIP3 H147866 9.071 9.720 14.175 -0.8375 -0.5816 -1.7008 27587TIP3 H247867 8.931 9.671 14.206 -0.1436 -1.0457 0.9205 27588TIP3 OH247868 4.103 11.679 12.714 -0.3861 0.5844 -0.2573 27588TIP3 H147869 4.107 11.769 12.682 -0.6490 1.0252 0.9210 27588TIP3 H247870 4.102 11.626 12.634 2.3277 1.4805 -1.0115 27589TIP3 OH247871 4.896 1.592 1.298 0.3824 0.0446 -0.1881 27589TIP3 H147872 4.805 1.607 1.273 0.3964 0.2736 -0.1033 27589TIP3 H247873 4.946 1.604 1.217 0.4072 0.5898 -0.0954 27590TIP3 OH247874 8.986 1.995 9.304 -0.0083 -0.6284 0.5389 27590TIP3 H147875 8.928 1.952 9.242 0.1530 1.1108 -0.8840 27590TIP3 H247876 9.074 1.979 9.271 0.0664 0.5531 0.1162 27591TIP3 OH247877 5.866 12.258 2.585 0.4416 -0.8160 0.0985 27591TIP3 H147878 5.851 12.230 2.494 -1.1941 -3.4935 1.0590 27591TIP3 H247879 5.879 12.176 2.633 -1.1547 0.2933 2.6644 27592TIP3 OH247880 11.530 5.993 1.652 -0.6847 0.1582 -0.5960 27592TIP3 H147881 11.483 6.021 1.573 -0.9856 -0.7895 -0.7647 27592TIP3 H247882 11.571 5.910 1.627 3.4648 2.2108 -1.3583 27593TIP3 OH247883 0.115 7.489 2.626 -0.4922 -0.2076 -0.4602 27593TIP3 H147884 0.140 7.573 2.586 1.7366 -0.4583 0.2979 27593TIP3 H247885 0.087 7.435 2.552 -2.1792 1.2260 -0.9464 27594TIP3 OH247886 9.097 8.767 4.883 0.1312 -0.6243 0.0722 27594TIP3 H147887 9.039 8.707 4.836 1.7884 -1.4396 -1.0188 27594TIP3 H247888 9.140 8.713 4.949 1.3163 -0.5810 -0.6349 27595TIP3 OH247889 0.277 3.811 2.514 -0.8275 0.0327 -0.3600 27595TIP3 H147890 0.220 3.821 2.438 0.3559 0.3602 -1.2237 27595TIP3 H247891 0.273 3.896 2.558 -0.3221 0.3519 -0.9167 27596TIP3 OH247892 0.221 8.112 3.377 -0.2281 0.0388 0.1281 27596TIP3 H147893 0.276 8.047 3.334 0.9175 0.4050 1.0069 27596TIP3 H247894 0.137 8.067 3.391 0.2026 -0.8979 -0.2178 27597TIP3 OH247895 7.870 8.331 4.216 -0.2918 -0.0565 0.2745 27597TIP3 H147896 7.943 8.364 4.268 -0.2356 0.1920 0.0374 27597TIP3 H247897 7.793 8.377 4.251 -0.0520 1.3070 -0.8977 27598TIP3 OH247898 1.272 5.952 12.297 0.0374 -0.0216 -1.0097 27598TIP3 H147899 1.342 5.898 12.333 -0.6562 0.3370 0.9866 27598TIP3 H247900 1.221 5.892 12.243 0.6238 -0.8102 -0.7033 27599TIP3 OH247901 6.447 4.662 5.095 0.4091 -0.5642 -0.7360 27599TIP3 H147902 6.379 4.598 5.074 0.3860 -1.4114 1.6876 27599TIP3 H247903 6.444 4.724 5.022 -3.0678 -0.4807 -0.6970 27600TIP3 OH247904 0.192 2.186 4.329 0.2257 -0.0141 0.1543 27600TIP3 H147905 0.260 2.238 4.287 0.5674 0.7486 1.5822 27600TIP3 H247906 0.113 2.204 4.278 0.7171 0.5200 -0.4278 27601TIP3 OH247907 7.038 9.838 3.348 0.4229 -0.1526 0.7931 27601TIP3 H147908 7.013 9.791 3.427 0.7303 0.3483 1.1975 27601TIP3 H247909 7.086 9.773 3.296 -0.2482 -0.6350 0.7734 27602TIP3 OH247910 11.655 12.108 2.724 0.2405 -0.1125 0.5672 27602TIP3 H147911 11.654 12.013 2.712 -0.9035 0.0037 -0.3806 27602TIP3 H247912 11.707 12.140 2.650 -0.7435 0.1067 -0.0355 27603TIP3 OH247913 10.868 10.926 10.060 0.3284 0.1812 -0.2010 27603TIP3 H147914 10.935 10.873 10.103 -0.5970 -1.0352 -0.2212 27603TIP3 H247915 10.833 10.981 10.130 0.8352 0.3001 -0.0361 27604TIP3 OH247916 3.237 11.781 1.005 -0.4487 -0.0268 -0.5094 27604TIP3 H147917 3.316 11.732 1.030 0.8069 1.6670 -0.9486 27604TIP3 H247918 3.165 11.734 1.047 0.8213 -1.4637 0.1541 27605TIP3 OH247919 1.409 6.643 11.830 0.0580 -0.1442 -0.1684 27605TIP3 H147920 1.331 6.656 11.883 0.0092 -0.1110 -0.2486 27605TIP3 H247921 1.377 6.627 11.742 0.0665 -1.8020 0.0911 27606TIP3 OH247922 5.336 0.591 0.843 -0.3388 0.3148 -0.2720 27606TIP3 H147923 5.327 0.514 0.900 0.0864 1.4527 1.3980 27606TIP3 H247924 5.291 0.566 0.763 -0.7837 -1.4388 0.4642 27607TIP3 OH247925 12.160 9.700 1.520 -0.1069 0.2782 0.1445 27607TIP3 H147926 12.174 9.612 1.483 -0.6138 0.7388 -1.1858 27607TIP3 H247927 12.096 9.686 1.589 -0.0334 -0.4344 0.0840 27608TIP3 OH247928 6.779 10.150 12.191 -0.3213 0.4957 0.3487 27608TIP3 H147929 6.748 10.218 12.131 -0.5283 -0.2586 -0.4170 27608TIP3 H247930 6.703 10.093 12.204 0.3162 -0.5555 -0.3830 27609TIP3 OH247931 4.923 10.596 13.556 -0.0130 0.0419 -0.2577 27609TIP3 H147932 4.841 10.586 13.507 -0.4280 -0.1947 0.4649 27609TIP3 H247933 4.990 10.557 13.501 -0.6930 -1.4714 -0.0432 27610TIP3 OH247934 11.097 10.908 2.940 0.0709 -0.7123 0.0364 27610TIP3 H147935 11.174 10.864 2.904 0.5888 2.1332 -2.7864 27610TIP3 H247936 11.061 10.957 2.867 -2.4002 0.8300 2.1171 27611TIP3 OH247937 11.263 10.303 10.566 -0.1481 -0.2236 -0.3123 27611TIP3 H147938 11.357 10.314 10.553 -0.0253 -0.2559 0.4849 27611TIP3 H247939 11.231 10.392 10.583 -0.7084 0.1974 -3.1158 27612TIP3 OH247940 5.455 2.915 1.216 0.3285 -0.1056 -0.4834 27612TIP3 H147941 5.455 2.922 1.311 0.3942 0.2419 -0.5071 27612TIP3 H247942 5.375 2.867 1.195 0.5156 -0.5338 -0.2298 27613TIP3 OH247943 1.284 8.281 2.566 0.2119 -0.4202 0.1703 27613TIP3 H147944 1.277 8.214 2.497 0.8489 -1.3920 1.0193 27613TIP3 H247945 1.197 8.283 2.605 0.1575 -0.6877 0.0710 27614TIP3 OH247946 5.794 2.557 3.183 -0.3281 -0.3658 0.2993 27614TIP3 H147947 5.799 2.648 3.153 0.5805 -0.5564 -0.1656 27614TIP3 H247948 5.869 2.547 3.241 -0.1508 -0.9480 -0.0201 27615TIP3 OH247949 0.214 7.710 8.555 0.1721 0.0578 -0.2632 27615TIP3 H147950 0.184 7.797 8.580 1.1197 -0.3552 2.6867 27615TIP3 H247951 0.282 7.726 8.490 0.1918 1.5265 0.0754 27616TIP3 OH247952 2.432 4.932 1.669 -0.0357 -0.4670 0.6084 27616TIP3 H147953 2.416 4.840 1.647 -0.2687 0.1757 -2.3253 27616TIP3 H247954 2.436 4.976 1.584 1.5975 2.0126 1.8665 27617TIP3 OH247955 0.650 4.986 4.409 -0.0070 -0.1593 -0.3096 27617TIP3 H147956 0.719 5.035 4.454 -1.5425 2.3467 -0.5162 27617TIP3 H247957 0.613 5.049 4.346 -2.3078 -1.4902 -0.3922 27618TIP3 OH247958 4.237 1.465 11.402 -0.1156 0.1024 -0.3130 27618TIP3 H147959 4.256 1.415 11.481 1.0981 0.8015 -0.1352 27618TIP3 H247960 4.223 1.555 11.433 -0.4909 0.2174 -0.8054 27619TIP3 OH247961 3.912 5.777 8.844 -0.1485 0.6849 -0.2926 27619TIP3 H147962 3.918 5.802 8.936 2.6471 -0.2850 -0.1105 27619TIP3 H247963 3.852 5.701 8.844 0.1480 0.4361 0.7858 27620TIP3 OH247964 3.738 9.401 13.339 0.1543 0.2698 0.3926 27620TIP3 H147965 3.768 9.410 13.249 -1.8628 2.5802 -0.1664 27620TIP3 H247966 3.807 9.351 13.383 2.4280 1.2469 -1.8252 27621TIP3 OH247967 5.563 3.332 9.667 -0.0441 -0.1386 0.4099 27621TIP3 H147968 5.536 3.280 9.743 2.2656 -1.6274 0.3187 27621TIP3 H247969 5.516 3.294 9.593 0.4302 -1.0791 0.5843 27622TIP3 OH247970 4.792 8.216 13.339 -0.4209 -0.2228 -0.1133 27622TIP3 H147971 4.705 8.252 13.354 -0.4422 0.0304 -0.7930 27622TIP3 H247972 4.808 8.159 13.414 -0.5845 0.8263 0.7406 27623TIP3 OH247973 4.204 2.186 4.370 -0.5243 -0.3155 -0.1302 27623TIP3 H147974 4.290 2.170 4.409 -0.5498 1.5432 0.7702 27623TIP3 H247975 4.216 2.162 4.278 1.1090 0.3435 -0.1306 27624TIP3 OH247976 5.277 6.004 1.982 0.1684 0.6031 -0.5594 27624TIP3 H147977 5.261 5.953 2.062 -0.4747 0.6153 -0.6741 27624TIP3 H247978 5.228 6.086 1.996 -1.3769 -0.0760 -1.6544 27625TIP3 OH247979 7.111 11.112 9.409 -0.2166 0.1737 -0.1004 27625TIP3 H147980 7.109 11.020 9.381 -1.6104 0.1781 -0.0690 27625TIP3 H247981 7.116 11.107 9.504 3.7884 0.1621 -0.1440 27626TIP3 OH247982 11.042 4.730 11.776 -0.1587 0.7096 -0.3802 27626TIP3 H147983 11.009 4.752 11.863 1.3721 0.7003 0.2245 27626TIP3 H247984 10.999 4.648 11.754 2.1050 -1.2741 1.9762 27627TIP3 OH247985 8.006 9.421 11.971 0.1742 -0.6432 0.1910 27627TIP3 H147986 7.940 9.431 12.040 -0.2001 2.4181 -0.4541 27627TIP3 H247987 7.957 9.436 11.890 1.3476 0.1505 -0.4050 27628TIP3 OH247988 2.047 11.098 11.278 -0.3350 0.8107 -0.1836 27628TIP3 H147989 2.020 11.157 11.349 -1.3561 0.1661 -0.0092 27628TIP3 H247990 2.080 11.156 11.210 -1.4517 1.6107 -0.0756 27629TIP3 OH247991 4.875 5.923 11.998 0.4957 0.5403 0.1274 27629TIP3 H147992 4.942 5.946 12.063 -0.6217 0.1974 1.4600 27629TIP3 H247993 4.855 5.832 12.016 0.8196 0.1594 -1.3492 27630TIP3 OH247994 10.467 10.115 11.638 0.1914 -0.2162 0.5062 27630TIP3 H147995 10.546 10.140 11.591 0.0009 -0.6362 -0.0392 27630TIP3 H247996 10.486 10.137 11.730 0.2329 1.4368 0.1421 27631TIP3 OH247997 3.956 5.236 1.719 -0.4151 0.1351 -0.1954 27631TIP3 H147998 4.050 5.229 1.701 -0.6390 -0.3741 -1.2869 27631TIP3 H247999 3.951 5.272 1.808 0.8139 -0.5009 0.1614 27632TIP3 OH248000 4.059 7.663 1.095 0.2734 0.1118 0.4620 27632TIP3 H148001 4.118 7.724 1.051 2.6136 -1.4789 1.2104 27632TIP3 H248002 4.043 7.703 1.181 -0.2167 0.8277 0.0418 27633TIP3 OH248003 6.722 8.723 2.651 0.3475 -0.0970 -0.4779 27633TIP3 H148004 6.724 8.748 2.743 -2.4299 2.4259 -0.9591 27633TIP3 H248005 6.675 8.639 2.650 -1.1538 0.6832 0.3444 27634TIP3 OH248006 10.404 7.084 14.052 0.5404 0.1573 0.4276 27634TIP3 H148007 10.338 7.026 14.014 0.9089 -0.9345 1.3928 27634TIP3 H248008 10.462 7.105 13.979 0.0178 -0.1392 -0.0863 27635TIP3 OH248009 8.957 10.732 13.276 0.3638 0.5115 -0.2720 27635TIP3 H148010 9.013 10.798 13.237 1.9078 -0.4110 0.2717 27635TIP3 H248011 9.011 10.653 13.278 -0.0068 0.2097 2.6098 27636TIP3 OH248012 11.129 1.041 0.514 0.6791 0.2185 0.5013 27636TIP3 H148013 11.185 1.081 0.448 0.2831 0.4130 0.2790 27636TIP3 H248014 11.080 0.974 0.467 3.1343 -2.3762 1.3370 27637TIP3 OH248015 5.491 10.598 0.065 -0.1763 -0.2278 -0.0048 27637TIP3 H148016 5.468 10.690 0.074 0.9860 0.2320 -1.4158 27637TIP3 H248017 5.586 10.596 0.068 -0.1319 -1.8788 3.8665 27638TIP3 OH248018 9.011 9.512 9.182 -0.4526 0.5710 0.3423 27638TIP3 H148019 9.069 9.582 9.150 0.7894 -0.6809 -0.2951 27638TIP3 H248020 8.991 9.536 9.272 1.0993 1.0648 0.5898 27639TIP3 OH248021 0.763 7.279 11.625 0.2827 -0.3036 0.9683 27639TIP3 H148022 0.733 7.245 11.541 -0.5640 1.0799 0.6684 27639TIP3 H248023 0.840 7.331 11.604 -0.3248 0.6101 0.9067 27640TIP3 OH248024 7.703 3.077 1.815 0.1021 -0.1383 0.1869 27640TIP3 H148025 7.781 3.125 1.840 -0.3786 -0.6744 3.1319 27640TIP3 H248026 7.729 2.985 1.820 -0.4707 -0.3011 0.2361 27641TIP3 OH248027 10.198 11.644 10.782 -0.4386 0.1080 0.7244 27641TIP3 H148028 10.174 11.735 10.800 -0.6443 0.0593 0.7064 27641TIP3 H248029 10.223 11.608 10.868 -2.3576 -0.3946 1.1341 27642TIP3 OH248030 3.915 10.559 10.182 0.1895 -0.0616 0.0234 27642TIP3 H148031 3.848 10.525 10.123 -1.0722 2.0861 0.1087 27642TIP3 H248032 3.985 10.494 10.180 -1.0060 -1.3595 -1.6967 27643TIP3 OH248033 0.434 7.544 11.465 0.2584 -0.6694 -0.0805 27643TIP3 H148034 0.417 7.612 11.530 0.4867 0.5214 -1.2382 27643TIP3 H248035 0.521 7.565 11.430 -0.5733 -0.2651 -1.9821 27644TIP3 OH248036 12.148 6.455 10.704 -0.2925 -0.1293 -0.5708 27644TIP3 H148037 12.080 6.469 10.771 0.5958 -0.9217 0.5379 27644TIP3 H248038 12.211 6.396 10.746 -0.8341 -2.5262 -2.9042 27645TIP3 OH248039 4.202 9.801 11.919 -0.1761 0.4881 0.1425 27645TIP3 H148040 4.211 9.863 11.847 2.0493 -0.1864 -0.2110 27645TIP3 H248041 4.262 9.730 11.898 -1.8759 -1.3329 1.0674 27646TIP3 OH248042 3.929 11.613 11.910 -0.0543 0.1873 -0.6808 27646TIP3 H148043 3.850 11.666 11.900 0.7231 1.2225 -1.6117 27646TIP3 H248044 3.987 11.666 11.964 0.0151 -0.5659 0.0024 27647TIP3 OH248045 0.701 10.233 3.642 0.1467 -0.7501 0.4882 27647TIP3 H148046 0.608 10.210 3.633 0.0874 -0.6299 0.7708 27647TIP3 H248047 0.703 10.291 3.718 0.4742 -0.8592 0.5613 27648TIP3 OH248048 11.044 7.080 10.337 -0.5406 -0.0328 -0.6110 27648TIP3 H148049 11.043 7.170 10.369 2.0391 0.3275 -1.3592 27648TIP3 H248050 10.960 7.070 10.292 -0.7873 2.0655 -0.6994 27649TIP3 OH248051 11.702 0.870 9.017 0.1857 0.9167 0.6588 27649TIP3 H148052 11.794 0.893 9.028 0.3776 0.1949 0.5868 27649TIP3 H248053 11.702 0.776 9.000 -0.2919 1.3440 -2.4211 27650TIP3 OH248054 12.048 0.410 9.890 0.4483 -0.5302 -0.1107 27650TIP3 H148055 12.025 0.437 9.801 -0.6075 0.7703 0.5136 27650TIP3 H248056 12.076 0.319 9.881 -0.4774 -0.7046 -1.6477 27651TIP3 OH248057 3.494 9.685 11.634 0.1142 0.1034 0.0209 27651TIP3 H148058 3.510 9.769 11.678 -1.8936 0.9598 -0.7596 27651TIP3 H248059 3.569 9.631 11.659 0.2026 1.2579 2.6650 27652TIP3 OH248060 1.393 8.699 12.897 0.3184 -0.3154 -0.5011 27652TIP3 H148061 1.353 8.784 12.916 1.2667 0.0552 -0.1166 27652TIP3 H248062 1.440 8.676 12.977 2.0519 -0.0666 -1.4092 27653TIP3 OH248063 9.194 10.791 2.898 -0.0558 0.5104 0.3223 27653TIP3 H148064 9.204 10.874 2.851 -1.6282 0.1756 -0.6601 27653TIP3 H248065 9.223 10.811 2.988 0.8821 1.7401 -0.2142 27654TIP3 OH248066 8.692 2.102 4.729 -0.3468 0.2447 -0.2442 27654TIP3 H148067 8.709 2.088 4.822 -1.0305 0.6981 -0.0413 27654TIP3 H248068 8.767 2.151 4.698 -0.5593 0.9325 0.2944 27655TIP3 OH248069 9.246 5.772 2.188 -0.2121 0.2407 0.4902 27655TIP3 H148070 9.209 5.824 2.260 -0.3698 -0.8996 1.2688 27655TIP3 H248071 9.291 5.835 2.133 -2.0299 1.4950 0.3351 27656TIP3 OH248072 4.251 8.106 2.201 0.4244 0.3014 -0.0713 27656TIP3 H148073 4.178 8.162 2.175 -0.0381 -0.4069 -0.3546 27656TIP3 H248074 4.312 8.110 2.128 -0.0374 -0.2717 -0.5024 27657TIP3 OH248075 11.042 0.456 2.810 -0.1058 0.2013 0.6261 27657TIP3 H148076 11.020 0.540 2.770 -0.6020 1.0583 2.5669 27657TIP3 H248077 11.114 0.422 2.756 0.3164 2.0057 -0.0411 27658TIP3 OH248078 5.504 8.107 3.010 -0.4561 -0.1549 -0.2678 27658TIP3 H148079 5.590 8.142 3.032 -1.5918 1.1659 2.5250 27658TIP3 H248080 5.494 8.123 2.916 1.7901 0.8466 -0.3865 27659TIP3 OH248081 11.317 5.682 9.230 -0.8659 0.1357 0.4863 27659TIP3 H148082 11.403 5.661 9.193 -0.3932 -0.7847 2.0108 27659TIP3 H248083 11.277 5.741 9.166 0.5387 -0.1219 -0.6795 27660TIP3 OH248084 6.360 6.333 11.470 0.2998 0.1979 0.0468 27660TIP3 H148085 6.285 6.392 11.465 0.9333 1.4263 2.9031 27660TIP3 H248086 6.416 6.358 11.397 -1.2645 0.3769 -1.1384 27661TIP3 OH248087 8.186 4.714 11.992 0.4692 0.4593 -0.4283 27661TIP3 H148088 8.238 4.732 12.071 1.8915 0.7385 -1.3896 27661TIP3 H248089 8.133 4.638 12.015 3.2765 -1.5910 -0.2105 27662TIP3 OH248090 6.109 5.775 9.706 0.3697 0.1175 0.0056 27662TIP3 H148091 6.109 5.812 9.794 1.3494 0.3530 -0.0829 27662TIP3 H248092 6.181 5.711 9.706 -0.8178 -1.2928 -0.0667 27663TIP3 OH248093 9.702 0.566 5.217 -0.2174 0.2406 -0.0087 27663TIP3 H148094 9.713 0.480 5.257 -0.1805 -0.3084 -1.1493 27663TIP3 H248095 9.693 0.627 5.291 1.2140 -0.5378 0.8442 27664TIP3 OH248096 6.302 1.272 11.283 0.3796 0.1593 -0.2013 27664TIP3 H148097 6.206 1.269 11.287 0.3238 -0.4982 -1.5291 27664TIP3 H248098 6.321 1.315 11.199 1.2750 2.2137 0.9581 27665TIP3 OH248099 2.157 2.259 12.810 -0.0617 0.6969 0.0734 27665TIP3 H148100 2.239 2.230 12.772 1.3165 2.0651 1.8529 27665TIP3 H248101 2.155 2.220 12.897 -0.6779 1.6485 0.5108 27666TIP3 OH248102 0.731 8.502 4.258 -0.1770 0.4112 -0.0647 27666TIP3 H148103 0.773 8.483 4.174 -0.9329 -1.6779 -0.0312 27666TIP3 H248104 0.640 8.476 4.245 -0.4321 0.6172 1.2129 27667TIP3 OH248105 5.106 6.940 3.603 0.3234 -0.0219 -0.3280 27667TIP3 H148106 5.037 6.996 3.638 -0.7842 -1.0836 -0.7667 27667TIP3 H248107 5.099 6.950 3.508 -0.3812 -1.4697 -0.4411 27668TIP3 OH248108 6.469 11.022 9.093 -0.5395 0.3271 -0.2745 27668TIP3 H148109 6.429 10.960 9.155 -0.1516 -0.1571 -0.5032 27668TIP3 H248110 6.563 11.014 9.108 -0.5267 1.6396 0.4238 27669TIP3 OH248111 3.317 5.886 12.677 0.1099 -0.3237 -0.0759 27669TIP3 H148112 3.388 5.913 12.618 -1.2523 0.0781 -1.5792 27669TIP3 H248113 3.273 5.815 12.631 -1.0815 0.0936 0.3966 27670TIP3 OH248114 4.574 8.014 3.379 -0.2070 0.3835 0.1037 27670TIP3 H148115 4.640 8.025 3.310 0.8139 -2.1192 0.5720 27670TIP3 H248116 4.625 7.985 3.455 -1.5876 0.8502 1.2425 27671TIP3 OH248117 4.823 9.829 4.912 -0.0480 -0.1979 0.3189 27671TIP3 H148118 4.802 9.742 4.945 -2.0104 0.0674 -0.0687 27671TIP3 H248119 4.907 9.851 4.952 0.5755 -2.3143 0.2921 27672TIP3 OH248120 3.040 0.692 11.166 0.6160 -0.2103 0.0136 27672TIP3 H148121 2.962 0.652 11.202 0.1044 0.3540 -0.4467 27672TIP3 H248122 3.008 0.748 11.095 1.4383 -0.0222 -0.2206 27673TIP3 OH248123 11.640 0.668 1.837 0.3702 -0.0731 -0.1168 27673TIP3 H148124 11.666 0.723 1.910 1.3172 0.1810 -0.6263 27673TIP3 H248125 11.579 0.605 1.875 0.0319 0.7077 0.6659 27674TIP3 OH248126 11.212 8.188 9.067 0.6815 0.1228 0.0796 27674TIP3 H148127 11.281 8.212 9.005 -0.1505 0.9382 -0.5624 27674TIP3 H248128 11.240 8.225 9.151 0.3970 1.6299 -0.4614 27675TIP3 OH248129 3.742 9.323 0.904 0.1742 -0.0644 -0.3642 27675TIP3 H148130 3.724 9.417 0.896 -3.2623 -0.6548 -1.1417 27675TIP3 H248131 3.763 9.310 0.996 -0.5469 1.3175 0.0188 27676TIP3 OH248132 7.089 9.709 2.956 0.1386 -0.3827 0.1112 27676TIP3 H148133 7.115 9.636 3.011 2.0838 0.4385 0.3757 27676TIP3 H248134 7.168 9.733 2.908 -0.9947 0.1961 -1.6019 27677TIP3 OH248135 9.822 0.454 2.402 -0.0424 0.2153 -0.3894 27677TIP3 H148136 9.816 0.502 2.485 -0.4060 -2.1567 1.0269 27677TIP3 H248137 9.737 0.467 2.360 0.0704 1.2610 -0.3199 27678TIP3 OH248138 5.939 0.886 10.065 -0.1921 0.1424 -0.2295 27678TIP3 H148139 5.888 0.913 9.989 0.9626 0.8732 -0.7709 27678TIP3 H248140 5.923 0.955 10.130 -0.2206 0.1488 -0.2433 27679TIP3 OH248141 4.712 1.702 3.746 -0.1447 0.5620 0.0039 27679TIP3 H148142 4.773 1.725 3.816 -1.8729 3.0133 0.8840 27679TIP3 H248143 4.749 1.742 3.668 -1.3012 3.6082 0.8533 27680TIP3 OH248144 2.761 7.631 13.902 0.0388 -0.4498 0.2839 27680TIP3 H148145 2.772 7.605 13.993 1.2920 2.4568 1.0801 27680TIP3 H248146 2.718 7.717 13.907 -0.4428 -0.5076 -1.9068 27681TIP3 OH248147 6.620 8.979 10.112 0.5267 -0.3351 0.9869 27681TIP3 H148148 6.548 8.999 10.051 1.4871 -1.9780 -0.7614 27681TIP3 H248149 6.650 9.065 10.142 -0.6515 0.4763 -0.0535 27682TIP3 OH248150 1.980 9.829 2.914 -0.3592 0.5997 -0.3236 27682TIP3 H148151 2.040 9.756 2.905 -0.3780 0.0676 2.7697 27682TIP3 H248152 2.030 9.906 2.886 1.6644 0.0974 1.6338 27683TIP3 OH248153 12.022 2.913 1.409 0.3668 0.3622 -0.4186 27683TIP3 H148154 12.017 2.994 1.358 3.8391 1.1732 0.2918 27683TIP3 H248155 12.066 2.938 1.490 -0.8693 -1.7886 1.0230 27684TIP3 OH248156 0.434 8.862 3.801 -0.4607 -0.0632 0.0296 27684TIP3 H148157 0.472 8.949 3.819 0.6716 -0.5690 0.1707 27684TIP3 H248158 0.510 8.804 3.795 -1.2215 -1.0889 0.1455 27685TIP3 OH248159 11.910 7.665 5.067 -0.2783 -0.0561 -0.4848 27685TIP3 H148160 11.871 7.624 5.144 0.8070 -2.2679 -0.9922 27685TIP3 H248161 11.961 7.738 5.101 0.7896 -1.4378 1.0362 27686TIP3 OH248162 8.819 8.970 9.157 -0.4172 -0.3921 -0.0064 27686TIP3 H148163 8.845 8.991 9.068 -0.4348 1.0370 0.2967 27686TIP3 H248164 8.771 9.048 9.187 0.1007 -0.5939 1.4411 27687TIP3 OH248165 5.491 1.160 2.923 -0.3200 0.1708 -0.0414 27687TIP3 H148166 5.577 1.173 2.883 -1.1118 2.6367 -1.1794 27687TIP3 H248167 5.428 1.181 2.854 -1.7666 2.5417 1.8060 27688TIP3 OH248168 3.281 3.898 10.119 0.2630 -0.3794 -0.3747 27688TIP3 H148169 3.224 3.954 10.171 -1.3137 -0.5447 -1.8340 27688TIP3 H248170 3.370 3.918 10.150 -0.3837 1.7302 0.2430 27689TIP3 OH248171 11.927 2.461 4.932 0.6033 0.0029 0.7435 27689TIP3 H148172 12.022 2.460 4.921 0.7774 0.7637 2.0165 27689TIP3 H248173 11.895 2.503 4.852 1.1786 -1.7065 -0.4544 27690TIP3 OH248174 1.086 6.312 5.591 -0.3101 -0.2638 0.1686 27690TIP3 H148175 1.129 6.382 5.641 -1.3643 0.3316 0.2680 27690TIP3 H248176 1.106 6.333 5.500 1.5725 -1.3236 0.2952 27691TIP3 OH248177 7.155 2.869 12.330 -0.1858 0.5183 -0.4413 27691TIP3 H148178 7.131 2.790 12.378 -0.6717 -0.4222 -2.1573 27691TIP3 H248179 7.158 2.938 12.396 0.3267 -0.9357 1.1127 27692TIP3 OH248180 7.636 4.996 2.820 -0.0191 -0.9570 -0.8299 27692TIP3 H148181 7.715 5.049 2.829 -0.6622 0.2105 -1.8895 27692TIP3 H248182 7.662 4.909 2.850 0.3955 0.4418 3.5897 27693TIP3 OH248183 10.985 6.490 2.586 0.1143 0.1616 -0.1511 27693TIP3 H148184 10.952 6.404 2.559 -0.0778 0.1794 0.0243 27693TIP3 H248185 10.940 6.552 2.530 1.4674 0.0557 -1.4226 27694TIP3 OH248186 3.694 2.630 9.850 0.1190 -0.2599 0.4192 27694TIP3 H148187 3.680 2.581 9.932 -0.5259 -0.8990 -0.0601 27694TIP3 H248188 3.644 2.581 9.785 1.4112 -0.3179 -0.5669 27695TIP3 OH248189 0.680 6.508 0.454 0.1749 -0.3097 -0.0358 27695TIP3 H148190 0.688 6.597 0.488 2.7226 -0.3576 -0.2806 27695TIP3 H248191 0.720 6.511 0.368 0.7135 -1.7588 0.1312 27696TIP3 OH248192 6.495 11.346 4.324 -0.3464 -0.2745 0.2277 27696TIP3 H148193 6.432 11.416 4.310 -0.5640 -0.3486 0.7936 27696TIP3 H248194 6.569 11.387 4.369 0.5254 0.0466 -1.4322 27697TIP3 OH248195 5.154 4.564 2.760 0.0619 -0.1830 -0.2158 27697TIP3 H148196 5.060 4.584 2.759 -0.1671 -0.9553 1.5866 27697TIP3 H248197 5.189 4.621 2.829 0.9736 0.2662 -1.0331 27698TIP3 OH248198 0.380 6.897 0.908 -0.0298 -0.3435 0.1202 27698TIP3 H148199 0.470 6.907 0.938 -0.2235 -0.2312 0.6878 27698TIP3 H248200 0.356 6.983 0.873 -0.4087 0.0813 1.3781 27699TIP3 OH248201 3.616 9.256 9.138 0.2005 -0.1960 -0.2625 27699TIP3 H148202 3.635 9.243 9.231 0.3575 0.6212 -0.1764 27699TIP3 H248203 3.698 9.291 9.102 0.6124 -1.7998 -1.0026 27700TIP3 OH248204 10.757 8.504 1.496 0.5829 -0.2799 -0.0482 27700TIP3 H148205 10.692 8.555 1.448 -1.0007 -2.3214 -0.2468 27700TIP3 H248206 10.777 8.556 1.573 -1.7405 0.2183 0.3067 27701TIP3 OH248207 8.024 9.884 1.989 -0.0083 -0.0715 0.0074 27701TIP3 H148208 7.973 9.806 2.010 -1.8959 0.8339 -0.9975 27701TIP3 H248209 7.961 9.945 1.952 1.4752 1.8283 0.4309 27702TIP3 OH248210 2.559 12.041 10.735 -0.9226 0.2746 -0.1625 27702TIP3 H148211 2.498 12.104 10.774 0.4314 1.6570 -0.1847 27702TIP3 H248212 2.616 12.013 10.807 1.0365 2.1893 -0.8591 27703TIP3 OH248213 4.553 0.835 13.878 -0.5236 0.2263 0.3575 27703TIP3 H148214 4.480 0.800 13.827 -0.3098 0.2608 0.0234 27703TIP3 H248215 4.518 0.913 13.921 -0.3045 1.0563 -0.9226 27704TIP3 OH248216 1.687 8.671 12.379 -0.4678 -0.4747 -0.4837 27704TIP3 H148217 1.631 8.681 12.302 2.0217 -3.2729 -2.9162 27704TIP3 H248218 1.637 8.612 12.437 -2.0692 1.1024 -0.1711 27705TIP3 OH248219 2.326 12.190 4.897 0.1698 -0.3463 0.1794 27705TIP3 H148220 2.371 12.191 4.982 3.2002 -0.4392 -1.3059 27705TIP3 H248221 2.348 12.105 4.859 -0.2464 0.1273 -1.1704 27706TIP3 OH248222 3.725 4.467 11.003 -0.3027 0.0623 -0.0583 27706TIP3 H148223 3.760 4.539 10.950 -0.5928 -1.5117 -2.5779 27706TIP3 H248224 3.646 4.439 10.956 -1.0422 -0.9595 1.6782 27707TIP3 OH248225 7.844 5.766 10.622 -0.6101 -0.3897 0.1531 27707TIP3 H148226 7.819 5.822 10.549 1.3764 0.9633 0.4206 27707TIP3 H248227 7.817 5.678 10.595 -1.5705 0.3335 -1.3830 27708TIP3 OH248228 4.475 8.982 1.109 0.1503 0.1850 -0.0949 27708TIP3 H148229 4.474 9.078 1.104 -0.2208 0.1891 -0.0191 27708TIP3 H248230 4.538 8.962 1.179 0.3917 0.3645 -0.2597 27709TIP3 OH248231 10.625 2.236 12.164 -0.1019 0.0600 -0.1708 27709TIP3 H148232 10.599 2.255 12.254 -0.0919 1.1921 -0.3991 27709TIP3 H248233 10.555 2.178 12.131 -1.1316 1.1818 -0.0338 27710TIP3 OH248234 6.926 8.848 3.849 0.4373 0.2207 0.5071 27710TIP3 H148235 6.952 8.759 3.827 -1.0579 0.0292 -0.6264 27710TIP3 H248236 6.847 8.837 3.902 -0.6192 0.8757 -0.8772 27711TIP3 OH248237 10.283 8.311 13.164 -0.3407 0.4445 0.4451 27711TIP3 H148238 10.220 8.382 13.153 0.6624 1.3302 0.2795 27711TIP3 H248239 10.292 8.301 13.259 -2.1451 -1.0011 0.5102 27712TIP3 OH248240 7.921 8.832 3.800 0.1882 0.1013 -0.1186 27712TIP3 H148241 7.945 8.897 3.866 -2.4231 0.1947 0.8385 27712TIP3 H248242 7.944 8.748 3.840 -0.2071 0.2329 0.3969 27713TIP3 OH248243 6.187 9.341 11.408 -0.4378 -0.1107 0.1849 27713TIP3 H148244 6.260 9.403 11.404 0.8784 -1.5701 0.1782 27713TIP3 H248245 6.194 9.302 11.495 -0.3002 -1.2627 -0.3111 27714TIP3 OH248246 10.441 10.391 2.677 -0.2896 -0.2313 -0.0356 27714TIP3 H148247 10.474 10.377 2.589 -0.8361 2.1195 -0.6715 27714TIP3 H248248 10.492 10.332 2.732 1.2671 -0.4762 -1.6851 27715TIP3 OH248249 8.793 11.591 10.675 -0.6788 0.4078 -0.1006 27715TIP3 H148250 8.733 11.536 10.623 -0.9121 0.9730 -0.4420 27715TIP3 H248251 8.744 11.671 10.691 -0.5406 0.3034 0.8694 27716TIP3 OH248252 5.188 8.163 1.083 0.5434 -0.0942 0.0284 27716TIP3 H148253 5.126 8.113 1.137 1.3893 0.3305 1.4512 27716TIP3 H248254 5.262 8.104 1.072 -0.1043 -0.6460 -1.7771 27717TIP3 OH248255 6.626 9.173 1.775 0.5720 0.9809 0.9911 27717TIP3 H148256 6.682 9.106 1.814 0.7367 0.2137 -0.4930 27717TIP3 H248257 6.671 9.199 1.696 0.3059 2.5959 1.3350 27718TIP3 OH248258 10.149 5.763 4.912 0.3219 0.2031 -0.1854 27718TIP3 H148259 10.132 5.791 4.822 -1.0833 0.0874 0.0295 27718TIP3 H248260 10.085 5.695 4.930 1.7188 -1.0425 0.3385 27719TIP3 OH248261 6.826 3.589 4.141 0.2174 -0.0328 -0.5020 27719TIP3 H148262 6.874 3.666 4.170 1.9652 0.1140 -3.4193 27719TIP3 H248263 6.734 3.616 4.142 0.5048 1.0191 1.4142 27720TIP3 OH248264 6.798 1.115 10.247 0.0546 -0.7069 -0.6607 27720TIP3 H148265 6.728 1.113 10.313 1.3998 0.8320 0.9163 27720TIP3 H248266 6.791 1.203 10.209 1.5322 -0.2488 0.0466 27721TIP3 OH248267 2.060 5.831 12.925 0.7463 -0.0908 -0.1606 27721TIP3 H148268 2.022 5.904 12.877 0.2050 0.4590 1.0617 27721TIP3 H248269 2.002 5.819 13.000 1.1819 -1.3736 -0.0000 27722TIP3 OH248270 7.587 3.336 10.493 -0.3663 0.3283 -0.0263 27722TIP3 H148271 7.632 3.267 10.542 -1.4580 -1.1223 -0.9901 27722TIP3 H248272 7.519 3.290 10.443 -0.5893 1.9943 -1.3539 27723TIP3 OH248273 4.654 2.873 3.365 -0.0975 -0.3593 -0.0779 27723TIP3 H148274 4.738 2.916 3.381 -0.7461 1.4496 -1.2099 27723TIP3 H248275 4.590 2.944 3.370 -1.4579 -1.5379 -0.1888 27724TIP3 OH248276 3.546 1.268 2.482 -0.9246 -0.3549 0.1295 27724TIP3 H148277 3.451 1.268 2.492 -0.9166 2.8497 1.1280 27724TIP3 H248278 3.568 1.359 2.461 1.8014 -1.3458 -1.9535 27725TIP3 OH248279 9.957 7.831 10.758 -0.7478 -0.3166 -1.4482 27725TIP3 H148280 9.919 7.860 10.675 -0.5953 -0.3561 -1.5339 27725TIP3 H248281 10.010 7.906 10.788 0.2290 -0.7509 -2.0326 27726TIP3 OH248282 5.877 2.842 3.321 -0.2969 0.3194 0.8047 27726TIP3 H148283 5.823 2.874 3.248 -0.4634 0.0134 0.7904 27726TIP3 H248284 5.922 2.920 3.353 -1.7253 0.8348 1.6468 27727TIP3 OH248285 9.096 11.493 12.811 -0.2287 0.4865 0.3902 27727TIP3 H148286 9.100 11.589 12.821 0.9553 0.7028 -1.5646 27727TIP3 H248287 9.160 11.474 12.743 -0.3261 -1.7495 0.8515 27728TIP3 OH248288 1.021 9.469 2.059 -0.3285 0.3162 0.1322 27728TIP3 H148289 0.958 9.397 2.056 0.2194 -0.2153 0.9920 27728TIP3 H248290 1.106 9.426 2.047 0.3323 0.3340 3.6567 27729TIP3 OH248291 0.488 3.948 3.178 0.1195 0.1759 0.0487 27729TIP3 H148292 0.519 4.011 3.242 -0.7402 1.3017 -0.5993 27729TIP3 H248293 0.410 3.989 3.140 0.2165 -0.7587 -1.2257 27730TIP3 OH248294 0.474 9.235 12.283 0.0564 0.0448 0.0744 27730TIP3 H148295 0.444 9.309 12.230 1.8897 -0.8524 -2.4373 27730TIP3 H248296 0.429 9.159 12.246 -1.5815 -0.2225 2.4405 27731TIP3 OH248297 10.632 8.324 3.475 0.0707 -0.3310 0.1758 27731TIP3 H148298 10.651 8.350 3.565 -1.2778 0.5983 0.2385 27731TIP3 H248299 10.657 8.400 3.422 -2.6528 0.7440 0.2174 27732TIP3 OH248300 1.476 1.841 2.545 -0.0295 0.2878 0.6404 27732TIP3 H148301 1.472 1.748 2.566 1.0221 0.4877 1.8484 27732TIP3 H248302 1.385 1.866 2.529 -0.1758 -1.2626 -1.2797 27733TIP3 OH248303 10.918 12.092 12.726 -0.8070 -0.1107 0.6181 27733TIP3 H148304 10.883 12.181 12.714 -2.2701 -0.7540 -0.1834 27733TIP3 H248305 10.865 12.056 12.797 1.8446 0.6350 3.1494 27734TIP3 OH248306 4.130 2.136 10.767 -0.2511 -0.2266 0.0439 27734TIP3 H148307 4.206 2.192 10.782 -0.4175 -0.4424 1.8089 27734TIP3 H248308 4.057 2.183 10.807 -0.9965 -0.2243 -1.2627 27735TIP3 OH248309 4.950 0.172 12.072 0.0871 -0.3749 -0.1820 27735TIP3 H148310 4.897 0.146 11.997 -0.1890 -1.3379 0.3299 27735TIP3 H248311 4.987 0.090 12.106 1.1445 0.1766 0.0426 27736TIP3 OH248312 3.863 11.642 11.011 0.2041 0.4352 0.5604 27736TIP3 H148313 3.839 11.555 10.979 0.2644 0.3871 0.6457 27736TIP3 H248314 3.852 11.637 11.106 -1.0446 0.9025 0.4611 27737TIP3 OH248315 7.287 5.861 11.930 -0.3466 -0.7135 0.0175 27737TIP3 H148316 7.368 5.810 11.934 -0.4592 -1.0249 -1.1114 27737TIP3 H248317 7.308 5.943 11.974 1.1328 -0.1256 -1.6276 27738TIP3 OH248318 9.246 9.559 3.694 -0.2846 -0.4069 0.1020 27738TIP3 H148319 9.284 9.519 3.616 0.7393 0.6892 0.0061 27738TIP3 H248320 9.160 9.591 3.665 0.2669 0.3892 -0.7291 27739TIP3 OH248321 0.674 3.682 0.715 -0.1749 0.0498 0.0517 27739TIP3 H148322 0.691 3.657 0.806 -1.8937 -0.5255 0.2544 27739TIP3 H248323 0.594 3.634 0.692 0.9736 -0.9088 -2.2319 27740TIP3 OH248324 8.212 2.460 4.988 -0.6837 -0.0095 -0.3397 27740TIP3 H148325 8.135 2.498 5.029 -0.2058 -0.1548 0.7301 27740TIP3 H248326 8.286 2.499 5.035 0.0212 1.6713 -2.6280 27741TIP3 OH248327 5.925 10.187 2.477 -0.3634 0.2126 0.7182 27741TIP3 H148328 5.962 10.212 2.562 -0.9588 -0.8935 1.3257 27741TIP3 H248329 5.900 10.095 2.488 -1.6223 0.4135 -0.2444 27742TIP3 OH248330 0.015 1.226 1.798 -0.7625 0.0837 0.1990 27742TIP3 H148331 12.247 1.307 1.839 -0.6617 0.3834 -0.3084 27742TIP3 H248332 12.229 1.223 1.714 0.8230 0.6971 -0.7571 27743TIP3 OH248333 11.842 6.093 2.402 -0.0836 0.0769 0.7159 27743TIP3 H148334 11.834 5.998 2.400 0.7142 -0.0245 1.7650 27743TIP3 H248335 11.762 6.123 2.445 -0.2364 -0.1279 0.5787 27744TIP3 OH248336 9.416 11.781 9.309 0.3712 -0.0062 -0.0402 27744TIP3 H148337 9.397 11.825 9.392 1.5561 -0.2786 0.3862 27744TIP3 H248338 9.460 11.700 9.334 1.1063 0.1002 -0.9496 27745TIP3 OH248339 11.414 8.905 10.161 -0.1877 -0.1620 0.5990 27745TIP3 H148340 11.407 8.815 10.194 0.4520 -0.0843 0.9659 27745TIP3 H248341 11.324 8.934 10.150 -0.4019 -0.9163 0.2937 27746TIP3 OH248342 11.174 4.305 11.271 0.4911 0.1416 -0.0837 27746TIP3 H148343 11.219 4.374 11.319 -1.7172 2.1802 -0.7056 27746TIP3 H248344 11.197 4.321 11.179 -1.8513 1.6808 -0.4966 27747TIP3 OH248345 8.555 11.451 4.527 0.1910 -0.0701 -0.2073 27747TIP3 H148346 8.582 11.511 4.458 -1.4703 1.7480 0.6030 27747TIP3 H248347 8.635 11.434 4.577 0.5625 2.5591 0.2726 27748TIP3 OH248348 11.603 7.085 8.153 -0.4846 0.0103 -0.1053 27748TIP3 H148349 11.606 7.042 8.067 1.0200 1.0979 -0.6571 27748TIP3 H248350 11.690 7.125 8.162 -0.7221 0.1640 1.8096 27749TIP3 OH248351 2.407 0.742 10.362 0.1940 0.2985 -0.3333 27749TIP3 H148352 2.444 0.775 10.444 0.5066 0.8566 -0.6959 27749TIP3 H248353 2.475 0.757 10.297 0.0038 -0.2789 -0.6744 27750TIP3 OH248354 10.800 1.289 2.542 0.4931 -0.5844 0.2179 27750TIP3 H148355 10.889 1.302 2.576 1.2441 -0.7418 -1.5889 27750TIP3 H248356 10.782 1.197 2.558 1.2368 -0.8978 -0.6821 27751TIP3 OH248357 7.661 12.222 11.872 -0.1644 0.0972 -0.8401 27751TIP3 H148358 7.706 12.248 11.792 -1.3217 -0.3169 -1.6634 27751TIP3 H248359 7.645 0.043 11.919 -0.6040 0.5018 -1.6670 27752TIP3 OH248360 7.367 3.406 12.006 -0.2968 -0.2384 0.6901 27752TIP3 H148361 7.354 3.311 12.003 -1.6717 -0.0677 -1.5933 27752TIP3 H248362 7.363 3.433 11.914 0.3274 2.0234 1.2622 27753TIP3 OH248363 10.723 7.189 10.840 -0.3105 0.4376 -0.4489 27753TIP3 H148364 10.716 7.278 10.805 -1.8188 0.2121 -0.7752 27753TIP3 H248365 10.644 7.178 10.893 0.3469 -0.3716 0.4008 27754TIP3 OH248366 8.889 8.786 13.262 -0.1105 0.2475 0.2009 27754TIP3 H148367 8.843 8.868 13.280 -1.0916 -0.2511 0.0135 27754TIP3 H248368 8.824 8.731 13.218 -0.5351 -1.8515 3.1642 27755TIP3 OH248369 11.776 7.888 2.918 0.5662 0.0302 0.1246 27755TIP3 H148370 11.824 7.835 2.855 2.5021 0.9970 0.7047 27755TIP3 H248371 11.686 7.854 2.915 0.9422 -0.9106 -2.0313 27756TIP3 OH248372 11.335 2.774 5.101 0.0212 -0.1117 0.4059 27756TIP3 H148373 11.345 2.851 5.156 -0.5809 1.2044 -1.2495 27756TIP3 H248374 11.252 2.736 5.128 0.6069 -0.5732 1.6481 27757TIP3 OH248375 1.381 4.175 10.041 -0.3161 -0.3758 0.3825 27757TIP3 H148376 1.356 4.257 9.997 -0.1059 -0.3186 0.3683 27757TIP3 H248377 1.397 4.200 10.132 -0.8853 -0.5202 0.5243 27758TIP3 OH248378 9.369 8.554 3.921 0.3165 0.3488 0.2256 27758TIP3 H148379 9.459 8.583 3.937 0.8357 0.6303 -2.7494 27758TIP3 H248380 9.378 8.470 3.876 -0.8803 0.7886 -0.8868 27759TIP3 OH248381 0.209 7.004 12.707 -0.1234 0.7269 -0.2919 27759TIP3 H148382 0.203 6.910 12.723 -1.0859 0.6922 -0.7991 27759TIP3 H248383 0.130 7.025 12.657 -0.3182 1.9417 0.4863 27760TIP3 OH248384 10.793 5.749 10.351 -0.8986 0.2797 -0.0537 27760TIP3 H148385 10.810 5.660 10.383 2.3924 0.9634 0.4615 27760TIP3 H248386 10.805 5.743 10.256 2.5385 0.6581 0.2558 27761TIP3 OH248387 6.101 11.520 0.247 0.2967 0.0798 0.0750 27761TIP3 H148388 6.014 11.492 0.277 -0.1801 0.4445 -0.9137 27761TIP3 H248389 6.144 11.438 0.220 -0.5924 0.1122 -1.5387 27762TIP3 OH248390 0.208 8.114 4.547 -0.0160 -0.7765 -0.5397 27762TIP3 H148391 0.116 8.118 4.571 -0.3652 -0.7545 -1.8255 27762TIP3 H248392 0.233 8.204 4.529 0.5992 -0.6223 0.9557 27763TIP3 OH248393 2.182 0.786 3.741 -0.1949 -0.7611 0.1681 27763TIP3 H148394 2.253 0.838 3.703 0.6373 -0.8395 1.5579 27763TIP3 H248395 2.117 0.851 3.767 -0.3863 -0.6426 -0.5719 27764TIP3 OH248396 5.185 6.627 14.101 0.2708 -0.1513 -0.7997 27764TIP3 H148397 5.172 6.612 14.195 -0.8916 -0.0076 -0.9277 27764TIP3 H248398 5.280 6.625 14.090 0.3863 -1.0955 0.2190 27765TIP3 OH248399 8.548 6.923 1.179 -0.0310 0.0517 0.0004 27765TIP3 H148400 8.497 6.988 1.225 -1.0091 1.4585 -2.8377 27765TIP3 H248401 8.629 6.969 1.154 -0.0319 -0.3008 -0.6750 27766TIP3 OH248402 10.819 3.087 4.648 -0.8199 0.4358 -0.0135 27766TIP3 H148403 10.846 3.108 4.737 -2.6122 -0.8610 0.9132 27766TIP3 H248404 10.874 3.012 4.623 -1.2989 -0.1326 0.5944 27767TIP3 OH248405 11.576 0.493 0.201 -0.0899 -0.0409 -0.0405 27767TIP3 H148406 11.663 0.515 0.234 -0.6174 0.6260 0.9444 27767TIP3 H248407 11.571 0.538 0.116 -0.2923 1.8596 0.9232 27768TIP3 OH248408 10.466 3.701 2.771 0.1115 0.2817 -0.2438 27768TIP3 H148409 10.399 3.708 2.839 -0.6228 -1.2770 -0.7552 27768TIP3 H248410 10.420 3.664 2.695 1.4114 -0.2495 -0.8146 27769TIP3 OH248411 2.446 10.859 3.356 0.2222 -0.1013 0.6168 27769TIP3 H148412 2.396 10.897 3.428 1.7936 2.6462 0.4147 27769TIP3 H248413 2.466 10.933 3.299 0.6906 -1.8635 -1.6446 27770TIP3 OH248414 4.821 5.935 3.807 0.7102 -0.0572 -0.1113 27770TIP3 H148415 4.859 5.854 3.842 2.1944 0.4759 -0.4430 27770TIP3 H248416 4.840 6.001 3.874 0.8102 0.3153 -0.5052 27771TIP3 OH248417 1.043 11.079 2.456 0.0427 -0.5352 -0.0559 27771TIP3 H148418 1.134 11.108 2.446 0.2557 -1.7134 -2.1647 27771TIP3 H248419 1.025 11.087 2.550 2.2592 -0.1032 0.3850 27772TIP3 OH248420 9.056 8.113 14.083 -0.5505 0.7386 -0.0670 27772TIP3 H148421 9.076 8.152 14.167 -1.7221 -1.6725 1.4426 27772TIP3 H248422 9.142 8.090 14.046 -0.0371 1.6598 0.5087 27773TIP3 OH248423 9.748 6.544 1.320 0.1659 -0.3447 -0.1859 27773TIP3 H148424 9.706 6.508 1.398 0.6764 0.8296 0.6583 27773TIP3 H248425 9.721 6.636 1.319 1.9282 0.2072 -0.1455 27774TIP3 OH248426 0.019 10.229 14.061 -0.0725 -0.5795 -0.0610 27774TIP3 H148427 0.054 10.318 14.052 -0.0404 -0.6391 -0.5805 27774TIP3 H248428 0.055 10.182 13.986 -1.4114 -0.5951 -0.7196 27775TIP3 OH248429 3.909 3.449 9.780 0.1263 -0.1503 -0.1588 27775TIP3 H148430 3.854 3.471 9.855 -0.2996 -2.2498 0.2084 27775TIP3 H248431 3.989 3.501 9.793 -0.0825 -0.2030 1.5571 27776TIP3 OH248432 7.505 5.136 1.486 0.8720 0.5934 -0.2056 27776TIP3 H148433 7.599 5.133 1.503 1.0230 -0.3240 -1.0684 27776TIP3 H248434 7.488 5.057 1.434 -0.2289 1.1746 -0.7648 27777TIP3 OH248435 4.824 10.449 11.369 -0.9450 0.3558 0.4151 27777TIP3 H148436 4.900 10.491 11.331 0.4396 -1.6075 0.8290 27777TIP3 H248437 4.764 10.437 11.296 -0.8399 1.8605 0.0648 27778TIP3 OH248438 7.101 2.179 12.404 -0.8348 0.5552 -0.1548 27778TIP3 H148439 7.183 2.224 12.383 -1.2775 0.5387 -2.1534 27778TIP3 H248440 7.034 2.247 12.395 -0.9497 1.2426 3.9019 27779TIP3 OH248441 9.162 4.784 1.991 0.2330 0.2768 -0.0702 27779TIP3 H148442 9.141 4.699 2.029 0.5574 -0.8464 -2.2836 27779TIP3 H248443 9.148 4.773 1.897 -0.9123 3.0326 -0.3324 27780TIP3 OH248444 9.722 12.034 1.296 0.0149 -0.2508 0.8460 27780TIP3 H148445 9.712 11.987 1.378 0.0363 0.7438 1.4321 27780TIP3 H248446 9.706 11.968 1.228 2.0345 -1.6108 1.5763 27781TIP3 OH248447 4.680 6.902 12.815 0.6314 0.3218 -0.1316 27781TIP3 H148448 4.727 6.853 12.882 1.3313 1.9066 0.6057 27781TIP3 H248449 4.695 6.853 12.734 0.0422 -1.4461 0.7823 27782TIP3 OH248450 9.415 6.500 13.509 0.5481 0.4106 -0.2868 27782TIP3 H148451 9.363 6.455 13.576 -0.3536 0.2701 -1.0523 27782TIP3 H248452 9.465 6.565 13.557 1.8969 -1.3740 0.8677 27783TIP3 OH248453 2.662 6.247 10.109 0.2720 0.3240 0.0074 27783TIP3 H148454 2.687 6.340 10.100 0.7953 0.2189 0.3303 27783TIP3 H248455 2.745 6.201 10.121 0.2623 -0.4908 -2.4853 27784TIP3 OH248456 9.391 4.380 14.010 0.7324 -0.0246 -0.1631 27784TIP3 H148457 9.459 4.399 13.946 1.6139 1.1710 1.0872 27784TIP3 H248458 9.388 4.457 14.067 -2.0450 0.2273 -0.4808 27785TIP3 OH248459 1.008 3.930 11.338 -0.3399 -0.1918 -0.0933 27785TIP3 H148460 0.913 3.929 11.350 -0.3188 -1.5537 0.0764 27785TIP3 H248461 1.044 3.896 11.420 0.2856 0.1221 -0.2300 27786TIP3 OH248462 3.132 3.698 4.145 0.0458 0.6778 -0.3754 27786TIP3 H148463 3.119 3.646 4.066 -0.3294 -1.6119 1.1050 27786TIP3 H248464 3.055 3.679 4.199 -0.6612 3.6467 -0.1431 27787TIP3 OH248465 7.096 0.579 0.405 -0.1677 0.0620 -0.4352 27787TIP3 H148466 7.046 0.653 0.371 -1.7878 -0.5573 0.4723 27787TIP3 H248467 7.121 0.605 0.494 -0.6510 -0.4239 -0.1506 27788TIP3 OH248468 8.304 2.987 14.201 -0.1133 -0.4095 0.2405 27788TIP3 H148469 8.346 3.039 14.133 -1.1770 0.3371 0.1173 27788TIP3 H248470 8.371 2.974 0.034 -0.0242 1.8380 0.6590 27789TIP3 OH248471 3.323 0.119 12.323 0.6023 0.9019 -0.2978 27789TIP3 H148472 3.415 0.091 12.329 0.6432 1.2241 0.9530 27789TIP3 H248473 3.319 0.197 12.378 -0.5066 0.6459 -0.0056 27790TIP3 OH248474 1.167 8.996 10.541 0.2331 -0.5334 0.1249 27790TIP3 H148475 1.231 9.026 10.477 0.0961 0.7763 0.5718 27790TIP3 H248476 1.166 9.065 10.608 -0.5993 -1.2273 0.8538 27791TIP3 OH248477 10.051 8.820 0.382 -0.3465 -0.1534 -0.2452 27791TIP3 H148478 10.114 8.858 0.443 0.2948 0.4860 -1.2775 27791TIP3 H248479 10.074 8.728 0.378 -0.5964 -0.2655 0.7141 27792TIP3 OH248480 7.361 3.711 0.942 -0.5004 -0.1100 0.1052 27792TIP3 H148481 7.368 3.766 0.864 -0.2674 -0.8341 -0.3978 27792TIP3 H248482 7.414 3.756 1.008 -0.4356 0.3446 -0.2503 27793TIP3 OH248483 12.244 11.721 0.254 -0.5633 -0.2476 0.1630 27793TIP3 H148484 0.015 11.687 0.338 0.0434 1.2599 0.5838 27793TIP3 H248485 12.179 11.657 0.225 0.1801 -1.4876 1.1238 27794TIP3 OH248486 6.627 11.912 12.510 -0.1239 0.0936 0.1796 27794TIP3 H148487 6.656 12.000 12.484 0.7752 -0.5168 -1.0090 27794TIP3 H248488 6.708 11.864 12.524 -0.5966 -0.7665 0.0046 27795TIP3 OH248489 0.666 9.228 10.889 -0.0801 0.5911 -0.2993 27795TIP3 H148490 0.740 9.222 10.950 -0.1614 -1.1147 -0.3133 27795TIP3 H248491 0.597 9.176 10.931 -0.9252 1.3164 -0.7759 27796TIP3 OH248492 7.877 9.469 5.158 -0.0765 0.1009 -0.0012 27796TIP3 H148493 7.827 9.515 5.225 -1.9874 -1.2063 -0.4477 27796TIP3 H248494 7.941 9.533 5.127 -1.0575 1.6458 1.0528 27797TIP3 OH248495 6.331 7.478 11.947 -0.0939 0.1502 0.5642 27797TIP3 H148496 6.313 7.553 11.890 1.0494 1.4511 1.8304 27797TIP3 H248497 6.327 7.402 11.889 2.0519 1.4987 -1.5468 27798TIP3 OH248498 6.582 0.589 9.941 0.3496 -0.1446 0.8983 27798TIP3 H148499 6.605 0.509 9.987 0.6428 0.8724 2.6426 27798TIP3 H248500 6.491 0.578 9.916 0.0155 -0.5545 2.2323 27799TIP3 OH248501 7.684 4.573 1.241 -0.2493 0.0941 0.1200 27799TIP3 H148502 7.774 4.566 1.207 0.4948 0.9222 1.7764 27799TIP3 H248503 7.648 4.650 1.199 1.0241 1.7210 1.8216 27800TIP3 OH248504 2.818 10.283 13.001 0.0862 -0.1465 0.3280 27800TIP3 H148505 2.825 10.337 13.079 0.1362 1.0333 -0.4775 27800TIP3 H248506 2.745 10.321 12.952 -0.5946 -1.4746 0.2436 27801TIP3 OH248507 11.175 3.482 13.506 -0.4501 0.1850 -0.1357 27801TIP3 H148508 11.217 3.396 13.508 0.9126 0.8122 -0.5071 27801TIP3 H248509 11.107 3.474 13.439 -0.5779 -0.7086 0.0915 27802TIP3 OH248510 0.056 10.342 0.099 -0.0800 -0.3132 0.1164 27802TIP3 H148511 0.066 10.329 0.005 -0.1262 -0.8402 0.1804 27802TIP3 H248512 0.095 10.264 0.138 0.2391 0.0567 0.5473 27803TIP3 OH248513 11.632 6.717 2.316 -0.2708 -0.3006 0.3149 27803TIP3 H148514 11.695 6.647 2.303 -0.8017 -0.6819 -0.2433 27803TIP3 H248515 11.578 6.686 2.390 0.1361 -0.0122 0.7373 27804TIP3 OH248516 0.861 8.960 9.352 0.2721 -0.5125 -0.5123 27804TIP3 H148517 0.818 8.878 9.326 -0.6001 -0.2258 -0.0209 27804TIP3 H248518 0.802 8.998 9.418 1.6699 -0.4762 0.7540 27805TIP3 OH248519 0.816 0.815 12.277 0.8209 0.1185 0.1387 27805TIP3 H148520 0.815 0.743 12.341 1.7705 -1.6388 -1.7115 27805TIP3 H248521 0.897 0.862 12.296 0.9122 -0.1562 0.4543 27806TIP3 OH248522 10.290 4.826 2.665 -0.7159 0.2223 -0.6417 27806TIP3 H148523 10.347 4.795 2.735 1.0299 1.7537 -1.2944 27806TIP3 H248524 10.260 4.747 2.620 -1.2395 -0.7323 1.3199 27807TIP3 OH248525 2.455 1.339 0.574 -0.2867 0.4664 -0.2232 27807TIP3 H148526 2.463 1.304 0.485 -0.4098 0.5015 -0.2482 27807TIP3 H248527 2.409 1.270 0.622 -4.4844 2.2192 -1.2750 27808TIP3 OH248528 9.135 3.915 4.111 -0.1240 0.3753 -0.0596 27808TIP3 H148529 9.110 3.903 4.019 1.1328 0.5030 -0.4378 27808TIP3 H248530 9.105 4.003 4.133 -0.7878 0.1939 -0.2182 27809TIP3 OH248531 2.757 11.027 0.058 0.3965 -0.3403 -0.2594 27809TIP3 H148532 2.839 10.981 0.074 0.6697 -0.1096 -0.9687 27809TIP3 H248533 2.692 10.958 0.048 1.1029 -0.7062 -3.0635 27810TIP3 OH248534 12.242 3.351 12.350 0.1677 0.3115 0.4364 27810TIP3 H148535 12.218 3.312 12.266 -0.6199 2.5326 -0.4397 27810TIP3 H248536 0.045 3.418 12.328 -1.2801 2.0899 1.3125 27811TIP3 OH248537 6.213 11.382 14.114 1.0255 0.1258 0.3419 27811TIP3 H148538 6.179 11.449 14.054 0.4744 2.7739 3.3157 27811TIP3 H248539 6.302 11.411 14.135 0.7080 0.1153 1.8277 27812TIP3 OH248540 6.023 6.984 1.059 0.2354 0.6050 -0.0116 27812TIP3 H148541 6.082 7.059 1.048 0.9703 0.1553 0.7087 27812TIP3 H248542 5.941 7.022 1.088 0.4774 1.1652 -0.0434 27813TIP3 OH248543 2.907 2.722 2.203 0.0918 -0.2982 0.2932 27813TIP3 H148544 2.867 2.665 2.269 0.6751 -1.8474 -0.6374 27813TIP3 H248545 2.990 2.680 2.181 1.7719 2.2155 1.3145 27814TIP3 OH248546 9.650 2.744 12.154 0.4121 -0.0447 0.3543 27814TIP3 H148547 9.593 2.735 12.230 0.5119 -0.3000 0.4007 27814TIP3 H248548 9.718 2.678 12.167 -0.1878 -0.8549 -0.5153 27815TIP3 OH248549 5.449 1.867 12.116 0.1699 0.3509 -0.2137 27815TIP3 H148550 5.462 1.824 12.032 -0.7532 -2.2098 0.8348 27815TIP3 H248551 5.355 1.887 12.118 -0.2849 -1.5790 0.9591 27816TIP3 OH248552 7.493 1.906 11.937 -0.3176 0.2551 0.1274 27816TIP3 H148553 7.498 1.929 12.030 -0.5004 -0.8621 0.4237 27816TIP3 H248554 7.409 1.862 11.928 0.1331 -0.5255 -0.3680 27817TIP3 OH248555 8.823 9.845 1.401 0.4425 0.4418 -0.1002 27817TIP3 H148556 8.877 9.908 1.352 2.3499 0.7198 2.2078 27817TIP3 H248557 8.734 9.876 1.389 0.9020 1.0995 -2.4644 27818TIP3 OH248558 6.632 11.228 2.340 0.3388 -0.2518 -0.2489 27818TIP3 H148559 6.713 11.252 2.296 0.6162 -0.3328 0.2144 27818TIP3 H248560 6.657 11.159 2.401 -0.0721 -0.2660 -0.0945 27819TIP3 OH248561 11.270 2.149 3.071 -0.2186 -0.2828 -0.3685 27819TIP3 H148562 11.332 2.086 3.106 0.3603 1.2417 1.4897 27819TIP3 H248563 11.320 2.229 3.059 -0.6996 -0.2960 -3.5977 27820TIP3 OH248564 8.591 0.620 1.182 0.1745 -0.2986 -0.2582 27820TIP3 H148565 8.553 0.663 1.259 1.5883 0.6210 -0.0308 27820TIP3 H248566 8.574 0.681 1.111 2.0434 0.6185 0.0337 27821TIP3 OH248567 10.837 6.288 12.402 0.6413 0.1295 0.1195 27821TIP3 H148568 10.820 6.220 12.466 -1.2561 0.3774 -0.0724 27821TIP3 H248569 10.821 6.246 12.317 -0.5323 0.7746 0.0003 27822TIP3 OH248570 0.880 4.782 13.743 -0.4018 0.2427 0.3013 27822TIP3 H148571 0.945 4.788 13.673 -0.1254 -2.1084 0.2811 27822TIP3 H248572 0.905 4.850 13.805 0.3121 1.3048 -1.0847 27823TIP3 OH248573 0.635 8.301 5.585 0.0487 -0.4608 -0.3165 27823TIP3 H148574 0.656 8.281 5.494 0.4582 0.3495 -0.4049 27823TIP3 H248575 0.540 8.293 5.590 0.1528 -2.4383 -0.3292 27824TIP3 OH248576 7.481 9.194 1.288 -0.1292 0.4861 -0.5655 27824TIP3 H148577 7.445 9.114 1.250 1.5953 -2.0769 2.6620 27824TIP3 H248578 7.554 9.217 1.231 -0.1017 -0.7756 -1.0687 27825TIP3 OH248579 6.086 3.504 9.623 -0.2515 -0.5026 0.5339 27825TIP3 H148580 5.990 3.496 9.627 -0.2718 -0.6223 -0.0563 27825TIP3 H248581 6.111 3.454 9.545 0.2620 -0.2266 0.5154 27826TIP3 OH248582 4.886 11.562 5.155 -0.4000 0.2058 -0.5524 27826TIP3 H148583 4.844 11.645 5.133 -0.5368 -0.0172 -1.1606 27826TIP3 H248584 4.813 11.503 5.176 -0.2793 0.3908 0.4634 27827TIP3 OH248585 10.327 4.131 9.789 0.1942 -0.1538 0.0813 27827TIP3 H148586 10.289 4.136 9.877 2.7603 1.0771 1.2171 27827TIP3 H248587 10.367 4.044 9.784 -2.1370 -1.2575 -0.9341 27828TIP3 OH248588 5.114 6.365 2.327 -0.3002 -0.3235 -0.4848 27828TIP3 H148589 5.023 6.356 2.299 -1.5700 -1.3017 3.3008 27828TIP3 H248590 5.116 6.326 2.415 3.4222 1.1460 0.2837 27829TIP3 OH248591 10.904 6.279 4.720 -0.2949 -0.5160 -0.3344 27829TIP3 H148592 10.969 6.349 4.726 -0.6358 -0.2372 0.1967 27829TIP3 H248593 10.826 6.316 4.762 -1.3593 -0.2137 -2.4531 27830TIP3 OH248594 2.482 0.862 0.551 -0.3830 -0.0028 0.1918 27830TIP3 H148595 2.559 0.906 0.587 0.2917 -1.0029 0.0003 27830TIP3 H248596 2.501 0.855 0.457 -0.5274 -0.5966 0.2047 27831TIP3 OH248597 4.284 4.858 1.839 -0.8694 0.0606 -0.5336 27831TIP3 H148598 4.193 4.884 1.823 -1.1942 -1.1493 -0.7125 27831TIP3 H248599 4.327 4.864 1.754 -0.7005 0.8878 -0.4009 27832TIP3 OH248600 11.702 7.866 9.277 -0.4752 0.3409 0.1185 27832TIP3 H148601 11.610 7.864 9.302 -0.5968 0.1010 -0.3189 27832TIP3 H248602 11.727 7.774 9.271 -0.2618 0.4023 0.0409 27833TIP3 OH248603 3.239 12.106 12.464 -0.6268 0.0203 -0.4084 27833TIP3 H148604 3.332 12.128 12.455 -0.2461 -0.3182 1.9465 27833TIP3 H248605 3.218 12.056 12.386 1.1148 0.3201 -1.1077 27834TIP3 OH248606 3.671 2.123 9.016 0.0151 0.0219 0.0015 27834TIP3 H148607 3.663 2.071 8.936 0.9625 -1.1480 0.6234 27834TIP3 H248608 3.594 2.179 9.017 -1.3250 -1.7376 -0.4555 27835TIP3 OH248609 1.642 6.453 0.479 -0.4995 -0.1293 -0.1385 27835TIP3 H148610 1.600 6.500 0.551 2.4320 -0.2606 1.8408 27835TIP3 H248611 1.615 6.362 0.490 -0.2681 -0.1105 0.7174 27836TIP3 OH248612 4.282 0.619 13.929 -0.0300 -0.3061 -0.0955 27836TIP3 H148613 4.214 0.552 13.935 -1.7494 1.3760 0.2949 27836TIP3 H248614 4.313 0.615 13.839 1.5662 -3.0703 0.4456 27837TIP3 OH248615 4.182 5.834 10.276 -0.2701 -0.5583 -0.7480 27837TIP3 H148616 4.212 5.909 10.226 0.9523 -0.9301 -0.5944 27837TIP3 H248617 4.261 5.783 10.294 -0.9262 -1.3348 0.0534 27838TIP3 OH248618 0.666 1.084 12.282 -0.1319 -0.2752 0.6272 27838TIP3 H148619 0.708 1.001 12.258 0.1148 0.1747 -0.6158 27838TIP3 H248620 0.585 1.059 12.325 -1.1949 -1.2014 -1.7561 27839TIP3 OH248621 0.900 5.141 4.028 0.4582 -0.1694 0.7178 27839TIP3 H148622 0.869 5.057 3.994 -0.9323 1.3609 -2.1278 27839TIP3 H248623 0.993 5.143 4.005 0.6629 -1.1648 1.3892 27840TIP3 OH248624 9.006 11.459 1.335 -0.2686 0.3089 0.0788 27840TIP3 H148625 9.046 11.404 1.267 -0.0505 1.3670 -0.6677 27840TIP3 H248626 9.017 11.408 1.416 1.5933 0.0591 -0.2812 27841TIP3 OH248627 11.502 5.466 2.486 -0.2714 -0.4823 -0.6088 27841TIP3 H148628 11.406 5.471 2.483 -0.7109 -0.0062 4.9926 27841TIP3 H248629 11.521 5.373 2.499 -0.2542 -0.2844 0.9427 27842TIP3 OH248630 3.829 2.910 10.743 -0.4582 -0.0905 -0.1026 27842TIP3 H148631 3.858 3.000 10.759 -0.3020 0.4471 -2.8178 27842TIP3 H248632 3.891 2.856 10.792 -1.5926 1.2331 3.0049 27843TIP3 OH248633 11.405 8.647 12.616 -0.1157 0.2368 -0.1762 27843TIP3 H148634 11.415 8.562 12.659 -3.6688 -1.0465 -1.4993 27843TIP3 H248635 11.438 8.633 12.527 -1.3705 -0.0476 -0.6179 27844TIP3 OH248636 8.759 10.719 12.151 0.1239 0.1815 0.0318 27844TIP3 H148637 8.663 10.727 12.149 0.1802 1.3861 0.6743 27844TIP3 H248638 8.779 10.713 12.245 0.5802 -1.9988 -0.1544 27845TIP3 OH248639 7.589 7.454 0.446 0.4949 0.1415 0.3466 27845TIP3 H148640 7.606 7.479 0.356 -1.5863 -0.9850 -0.4105 27845TIP3 H248641 7.609 7.533 0.497 1.1613 0.9670 -1.1266 27846TIP3 OH248642 2.612 3.026 10.012 -0.4781 -0.0100 0.2711 27846TIP3 H148643 2.549 3.095 9.994 0.4701 0.4419 -1.5789 27846TIP3 H248644 2.573 2.947 9.976 -0.1072 0.2386 -0.7210 27847TIP3 OH248645 6.493 3.565 1.682 0.2979 -0.4773 -0.1842 27847TIP3 H148646 6.546 3.488 1.662 -0.2671 -1.5307 2.1308 27847TIP3 H248647 6.511 3.584 1.774 -0.1138 1.7578 -0.5068 27848TIP3 OH248648 8.603 3.425 13.073 -0.1777 -0.5230 0.3809 27848TIP3 H148649 8.693 3.393 13.066 -0.7358 -1.7939 -1.9354 27848TIP3 H248650 8.554 3.351 13.110 -0.5406 -0.4481 0.0610 27849TIP3 OH248651 0.882 9.396 1.631 -0.1621 -0.2698 0.0065 27849TIP3 H148652 0.857 9.416 1.540 0.5475 -1.2935 -0.4232 27849TIP3 H248653 0.821 9.328 1.658 1.3233 -1.9119 -0.6386 27850TIP3 OH248654 1.081 2.763 5.186 0.1615 -0.2183 0.1905 27850TIP3 H148655 1.144 2.696 5.158 1.0787 0.0917 1.4045 27850TIP3 H248656 1.117 2.797 5.268 -0.3005 1.7241 -0.3484 27851TIP3 OH248657 9.046 10.953 9.383 -0.5561 0.0897 -0.2881 27851TIP3 H148658 9.006 10.897 9.317 -1.4280 0.2573 0.0746 27851TIP3 H248659 9.064 11.035 9.338 -0.6022 0.0016 -0.4657 27852TIP3 OH248660 6.017 9.526 2.854 -0.3240 0.3961 -1.1107 27852TIP3 H148661 6.023 9.448 2.799 -1.7131 0.5199 -1.4659 27852TIP3 H248662 6.108 9.553 2.866 0.0463 0.2457 -3.1758 27853TIP3 OH248663 0.285 2.589 3.341 0.4155 0.6991 0.2378 27853TIP3 H148664 0.229 2.643 3.397 0.2867 0.3648 0.4335 27853TIP3 H248665 0.286 2.634 3.257 0.9703 1.4569 0.6327 27854TIP3 OH248666 7.853 10.267 12.886 0.2647 0.1307 -0.0213 27854TIP3 H148667 7.811 10.347 12.853 -1.6379 -0.2242 1.3990 27854TIP3 H248668 7.860 10.210 12.809 0.8901 1.3147 -0.8774 27855TIP3 OH248669 9.123 3.462 14.125 0.5378 0.3450 0.5351 27855TIP3 H148670 9.167 3.504 14.199 0.7191 -0.7248 1.0530 27855TIP3 H248671 9.036 3.503 14.123 1.2815 1.9707 -0.0642 27856TIP3 OH248672 2.630 5.167 12.458 -0.1484 -0.3600 -0.1881 27856TIP3 H148673 2.589 5.230 12.517 0.3369 -0.3945 0.1895 27856TIP3 H248674 2.644 5.215 12.377 -0.1836 -0.1122 -0.0471 27857TIP3 OH248675 5.108 0.905 2.366 -0.2304 -0.2006 -0.4019 27857TIP3 H148676 5.078 0.815 2.360 -0.6562 -0.0308 -1.0073 27857TIP3 H248677 5.080 0.945 2.283 -1.3652 0.8750 0.4452 27858TIP3 OH248678 10.735 7.506 11.462 0.1380 -0.2159 0.1387 27858TIP3 H148679 10.650 7.504 11.506 -0.3910 1.7969 -0.6366 27858TIP3 H248680 10.779 7.426 11.489 -1.7531 -0.9983 1.0705 27859TIP3 OH248681 1.408 7.930 12.106 -0.0665 0.1107 0.1849 27859TIP3 H148682 1.406 8.025 12.090 -1.0099 0.1829 0.6431 27859TIP3 H248683 1.463 7.920 12.183 -2.0708 0.5893 1.7821 27860TIP3 OH248684 3.113 8.357 0.355 -0.1566 0.2476 0.2537 27860TIP3 H148685 3.070 8.442 0.363 -1.2393 -0.2005 -0.5646 27860TIP3 H248686 3.107 8.318 0.442 -1.3487 0.2337 0.1732 27861TIP3 OH248687 6.224 2.074 9.386 0.1720 -0.1695 -0.1229 27861TIP3 H148688 6.280 2.041 9.456 2.1151 -0.4252 -1.6881 27861TIP3 H248689 6.230 2.008 9.317 1.9165 1.9907 -2.2251 27862TIP3 OH248690 8.455 3.472 14.034 0.6118 -0.3607 0.0904 27862TIP3 H148691 8.527 3.440 14.088 0.5430 0.3844 0.6404 27862TIP3 H248692 8.411 3.537 14.089 -0.7791 -1.1499 -0.0439 27863TIP3 OH248693 5.695 3.377 2.769 -0.0149 0.3671 0.0283 27863TIP3 H148694 5.676 3.283 2.773 -2.1482 0.7484 3.6352 27863TIP3 H248695 5.609 3.419 2.767 0.8004 2.2216 0.9678 27864TIP3 OH248696 4.414 2.581 5.369 -0.3909 -0.4958 0.4139 27864TIP3 H148697 4.393 2.648 5.434 1.3994 -0.2879 0.8158 27864TIP3 H248698 4.488 2.534 5.406 0.1146 -0.9241 -1.0930 27865TIP3 OH248699 6.495 3.917 4.524 0.1284 -0.2664 0.4990 27865TIP3 H148700 6.456 3.919 4.611 0.2970 -1.0980 0.5991 27865TIP3 H248701 6.579 3.963 4.534 -1.0968 2.2166 0.1127 27866TIP3 OH248702 2.342 3.420 9.735 -0.3952 0.0377 -0.2170 27866TIP3 H148703 2.263 3.439 9.684 -0.8882 0.9649 0.8447 27866TIP3 H248704 2.325 3.459 9.821 2.2288 2.5516 -0.6815 27867TIP3 OH248705 8.373 3.969 12.387 -0.2513 0.3250 -0.0571 27867TIP3 H148706 8.434 4.036 12.355 -2.3025 1.5998 -1.6016 27867TIP3 H248707 8.390 3.893 12.332 -0.1448 0.7293 -0.5992 27868TIP3 OH248708 10.996 4.545 12.750 -0.0134 -0.2864 -0.2256 27868TIP3 H148709 11.029 4.619 12.802 0.8608 0.0429 -1.2071 27868TIP3 H248710 10.930 4.504 12.806 -2.0872 2.4640 -0.4380 27869TIP3 OH248711 7.193 12.185 11.519 0.4241 0.2564 -0.3011 27869TIP3 H148712 7.279 12.145 11.513 1.1614 1.4868 1.2621 27869TIP3 H248713 7.144 12.148 11.446 1.5869 -2.0890 0.0083 27870TIP3 OH248714 2.639 0.132 5.143 -0.0665 0.2265 -0.3991 27870TIP3 H148715 2.587 0.064 5.100 -0.3728 0.8453 -1.0467 27870TIP3 H248716 2.584 0.162 5.215 -0.8449 1.1754 -1.3375 27871TIP3 OH248717 4.713 10.726 11.838 -0.0308 -0.6869 -0.1066 27871TIP3 H148718 4.660 10.656 11.800 -0.6464 -0.4058 0.2141 27871TIP3 H248719 4.803 10.697 11.827 -0.2661 -1.3398 -0.3474 27872TIP3 OH248720 10.913 1.888 9.336 -1.0380 -0.4909 0.0787 27872TIP3 H148721 10.899 1.982 9.326 0.6326 -0.2295 -0.1771 27872TIP3 H248722 10.909 1.853 9.248 -2.0057 -0.7248 0.2109 27873TIP3 OH248723 4.078 6.398 12.693 0.8200 0.4782 0.2875 27873TIP3 H148724 4.153 6.446 12.659 0.5524 0.3190 -0.5740 27873TIP3 H248725 4.007 6.418 12.631 0.4713 -0.3020 0.4244 27874TIP3 OH248726 11.047 3.651 10.187 -0.4710 0.0225 0.3531 27874TIP3 H148727 10.963 3.669 10.231 0.0031 -0.3726 1.4536 27874TIP3 H248728 11.094 3.595 10.249 0.1909 -0.6278 -0.7223 27875TIP3 OH248729 11.651 3.341 10.676 -0.0079 -0.0447 0.2178 27875TIP3 H148730 11.652 3.284 10.753 0.9168 1.1205 1.1302 27875TIP3 H248731 11.614 3.288 10.606 -1.7601 -0.8520 1.6929 27876TIP3 OH248732 10.218 11.949 10.458 -0.9114 0.2841 0.5984 27876TIP3 H148733 10.131 11.910 10.443 0.4151 -1.6070 -4.0188 27876TIP3 H248734 10.274 11.876 10.482 0.0866 0.7947 -0.0930 27877TIP3 OH248735 11.148 0.153 13.939 0.2573 -0.3563 -0.5146 27877TIP3 H148736 11.207 0.117 14.006 -0.2002 0.7212 0.5078 27877TIP3 H248737 11.179 0.242 13.926 -1.0210 0.1700 -0.0790 27878TIP3 OH248738 6.632 9.286 3.019 -0.1079 0.7816 0.3825 27878TIP3 H148739 6.546 9.295 3.059 -0.4115 -0.2359 -0.0005 27878TIP3 H248740 6.613 9.258 2.929 0.4667 4.4318 -1.0666 27879TIP3 OH248741 6.278 4.419 0.885 0.1705 -0.3730 -0.6748 27879TIP3 H148742 6.322 4.368 0.816 0.0406 -1.9123 0.3181 27879TIP3 H248743 6.255 4.354 0.951 0.8548 1.1357 1.1385 27880TIP3 OH248744 4.037 0.619 3.398 0.1463 -0.3005 -0.6003 27880TIP3 H148745 4.018 0.598 3.306 -3.4479 -0.2746 0.0063 27880TIP3 H248746 4.061 0.712 3.396 -0.8129 -0.0450 -1.4669 27881TIP3 OH248747 11.025 1.190 1.866 -0.0009 0.0297 -0.0526 27881TIP3 H148748 11.078 1.224 1.795 -0.4991 1.3755 0.1924 27881TIP3 H248749 10.937 1.184 1.830 -0.2002 0.4345 0.3510 27882TIP3 OH248750 10.049 3.439 0.065 -0.0521 0.1719 -0.1217 27882TIP3 H148751 10.106 3.377 0.112 1.9004 1.7069 -0.3326 27882TIP3 H248752 10.090 3.524 0.078 -2.5977 1.4805 0.0842 27883TIP3 OH248753 1.771 6.933 14.136 -0.3370 -0.4043 0.3995 27883TIP3 H148754 1.680 6.957 14.152 -0.5163 -1.7780 1.6493 27883TIP3 H248755 1.773 6.838 14.145 1.3979 -0.3143 1.4690 27884TIP3 OH248756 1.138 8.207 4.587 0.1453 -0.5389 0.7074 27884TIP3 H148757 1.056 8.164 4.613 0.1329 -0.5063 0.7234 27884TIP3 H248758 1.111 8.294 4.557 0.1598 -0.5786 0.5802 27885TIP3 OH248759 6.827 2.548 13.576 0.4930 -0.4376 0.3533 27885TIP3 H148760 6.799 2.586 13.660 0.0756 -0.9499 0.4526 27885TIP3 H248761 6.769 2.589 13.512 1.1105 0.2956 0.2457 27886TIP3 OH248762 3.717 7.775 2.238 -0.1406 -0.0151 -0.0456 27886TIP3 H148763 3.664 7.797 2.315 0.1311 -0.3055 0.2218 27886TIP3 H248764 3.747 7.686 2.254 0.5366 0.1939 -0.1444 27887TIP3 OH248765 1.482 6.870 12.282 0.5952 0.6381 -0.1606 27887TIP3 H148766 1.505 6.801 12.219 0.7790 0.6700 -0.1309 27887TIP3 H248767 1.538 6.944 12.258 0.1493 0.8986 -0.4081 27888TIP3 OH248768 7.466 7.243 0.611 0.2946 -0.4368 0.2778 27888TIP3 H148769 7.478 7.321 0.557 -0.1108 0.4911 1.5121 27888TIP3 H248770 7.536 7.247 0.676 -0.9804 0.0611 1.6748 27889TIP3 OH248771 7.746 0.936 14.134 0.1529 -0.0378 0.0837 27889TIP3 H148772 7.744 1.016 14.081 0.6610 -0.5258 -0.6912 27889TIP3 H248773 7.671 0.885 14.104 -1.3062 0.9176 1.8749 27890TIP3 OH248774 0.117 9.777 5.020 -0.3201 -0.9413 0.0683 27890TIP3 H148775 0.056 9.708 5.045 -0.1435 -1.2264 -0.2834 27890TIP3 H248776 0.159 9.745 4.940 -0.6092 -0.2079 -0.3955 27891TIP3 OH248777 11.418 9.079 12.685 -0.6432 0.2165 1.1469 27891TIP3 H148778 11.408 9.026 12.606 0.5092 -1.3936 2.0157 27891TIP3 H248779 11.369 9.159 12.667 -0.9676 -0.3912 -0.9201 27892TIP3 OH248780 2.224 1.116 9.038 0.1832 -0.7481 0.0899 27892TIP3 H148781 2.203 1.094 9.129 -0.0347 -0.0075 0.2231 27892TIP3 H248782 2.165 1.062 8.986 -0.3725 -0.4553 0.4096 27893TIP3 OH248783 10.478 8.801 3.940 0.6697 -0.0359 -0.0757 27893TIP3 H148784 10.469 8.717 3.984 -1.5787 -0.5648 -1.3749 27893TIP3 H248785 10.407 8.854 3.975 0.4328 0.3948 -1.1610 27894TIP3 OH248786 4.008 5.983 12.507 -0.0240 0.3952 0.4125 27894TIP3 H148787 4.082 6.013 12.559 -0.3358 0.9163 0.5701 27894TIP3 H248788 3.958 5.926 12.566 1.0719 -1.2577 -0.1754 27895TIP3 OH248789 6.235 6.478 2.115 0.6012 -0.3762 0.2451 27895TIP3 H148790 6.296 6.418 2.158 -0.5165 -2.9423 -1.5152 27895TIP3 H248791 6.247 6.461 2.021 -0.0611 1.9275 -0.3188 27896TIP3 OH248792 8.018 4.712 12.417 -0.0733 -0.4016 0.0687 27896TIP3 H148793 7.946 4.763 12.453 -0.6781 -0.9711 -0.3124 27896TIP3 H248794 7.980 4.627 12.396 0.1469 -0.0250 -2.1621 27897TIP3 OH248795 1.300 5.476 13.922 -0.1321 0.8683 -0.1752 27897TIP3 H148796 1.273 5.481 13.830 -0.0714 -1.9295 -0.4304 27897TIP3 H248797 1.224 5.505 13.971 -1.0188 0.1327 -1.0750 27898TIP3 OH248798 10.078 8.150 9.983 0.0043 -0.5096 0.4244 27898TIP3 H148799 10.163 8.180 9.951 -0.3720 0.2608 0.1165 27898TIP3 H248800 10.056 8.211 10.053 0.2653 -1.4605 1.3610 27899TIP3 OH248801 1.581 8.914 10.153 0.2287 0.5584 -0.1793 27899TIP3 H148802 1.649 8.848 10.158 0.1599 0.4537 -0.5991 27899TIP3 H248803 1.627 8.994 10.127 0.5715 1.0811 1.8573 27900TIP3 OH248804 5.493 3.024 0.341 0.2171 0.2890 0.3406 27900TIP3 H148805 5.544 2.980 0.273 0.4465 -0.1987 0.8170 27900TIP3 H248806 5.548 3.098 0.369 0.0897 0.5339 -0.0510 27901TIP3 OH248807 6.609 4.965 11.556 0.3228 -0.1513 0.1616 27901TIP3 H148808 6.594 4.876 11.590 1.8901 -0.1499 0.9634 27901TIP3 H248809 6.546 5.019 11.604 -1.7067 -0.9646 -1.4025 27902TIP3 OH248810 2.559 8.810 9.435 -0.3351 0.2274 0.0381 27902TIP3 H148811 2.564 8.736 9.375 0.5820 -0.2780 0.7116 27902TIP3 H248812 2.625 8.871 9.403 0.0805 0.0042 0.4482 27903TIP3 OH248813 9.315 10.026 4.712 0.9008 -0.0227 -0.2011 27903TIP3 H148814 9.251 10.035 4.642 -0.7405 -1.4998 1.0253 27903TIP3 H248815 9.331 10.116 4.741 -0.2920 0.4132 -0.8206 27904TIP3 OH248816 1.234 7.811 9.628 -0.0779 0.1295 0.4936 27904TIP3 H148817 1.193 7.897 9.623 0.5140 0.4563 1.1083 27904TIP3 H248818 1.313 7.819 9.575 0.6545 0.3785 1.5779 27905TIP3 OH248819 9.955 9.676 3.344 -0.2038 0.0952 0.0801 27905TIP3 H148820 9.916 9.747 3.395 -0.8565 0.5308 -0.9918 27905TIP3 H248821 9.889 9.654 3.279 0.0457 -1.4174 0.3024 27906TIP3 OH248822 0.216 7.071 11.141 0.1261 -0.4683 0.7614 27906TIP3 H148823 0.241 7.160 11.117 -1.4216 -0.3181 -0.4230 27906TIP3 H248824 0.127 7.079 11.175 -0.8210 -1.7687 -1.2032 27907TIP3 OH248825 8.326 7.065 9.755 0.1491 0.1066 -0.2141 27907TIP3 H148826 8.232 7.060 9.770 0.1138 2.0680 0.4069 27907TIP3 H248827 8.362 7.105 9.834 1.7253 -1.7882 0.1433 27908TIP3 OH248828 5.848 4.225 11.740 -0.0334 0.3142 -0.1217 27908TIP3 H148829 5.942 4.242 11.745 -0.1185 0.4829 1.2998 27908TIP3 H248830 5.842 4.133 11.713 0.5268 0.4799 -0.8205 27909TIP3 OH248831 0.088 2.560 11.121 0.3178 0.0428 0.2151 27909TIP3 H148832 0.141 2.481 11.115 -2.0300 -1.6207 -0.0018 27909TIP3 H248833 0.150 2.632 11.110 2.9206 -1.6164 2.6215 27910TIP3 OH248834 2.870 0.209 11.470 0.2210 0.5922 -0.1884 27910TIP3 H148835 2.835 0.131 11.427 0.2847 -0.2585 1.2371 27910TIP3 H248836 2.792 0.262 11.490 -0.1914 -0.5887 1.6100 27911TIP3 OH248837 6.046 1.729 5.397 0.1713 0.2311 0.1814 27911TIP3 H148838 6.012 1.657 5.451 -0.5012 -0.8233 -1.5778 27911TIP3 H248839 6.116 1.768 5.450 1.8053 -2.8510 0.5144 27912TIP3 OH248840 9.345 3.639 12.371 -0.0410 0.3876 0.7874 27912TIP3 H148841 9.420 3.595 12.410 -0.7958 -0.4723 1.2980 27912TIP3 H248842 9.379 3.724 12.343 1.1173 0.0110 1.0009 27913TIP3 OH248843 2.602 12.149 0.559 -0.8082 0.3137 0.4544 27913TIP3 H148844 2.660 12.222 0.539 0.2433 0.0478 2.3680 27913TIP3 H248845 2.658 12.084 0.601 -1.6268 -1.8203 -1.5082 27914TIP3 OH248846 6.366 1.005 10.183 -0.6457 -0.0957 -0.0485 27914TIP3 H148847 6.415 0.925 10.203 -0.2944 0.0959 -0.1351 27914TIP3 H248848 6.426 1.057 10.130 0.4784 1.7148 2.7342 27915TIP3 OH248849 5.839 6.774 14.142 -0.3909 0.1711 -0.8392 27915TIP3 H148850 5.911 6.836 14.154 -0.9926 0.6644 0.3992 27915TIP3 H248851 5.795 6.802 14.062 0.9360 -0.2989 -1.7540 27916TIP3 OH248852 10.668 9.220 2.234 -0.4590 -0.3449 0.3256 27916TIP3 H148853 10.582 9.178 2.236 -0.7672 -0.0127 -2.4711 27916TIP3 H248854 10.655 9.301 2.186 0.5508 2.2040 3.8779 27917TIP3 OH248855 10.066 4.449 3.124 -0.5646 0.3308 -0.0901 27917TIP3 H148856 10.161 4.440 3.122 -0.3776 -0.8576 3.9544 27917TIP3 H248857 10.033 4.364 3.093 -0.0765 -0.6416 1.8700 27918TIP3 OH248858 3.370 8.981 2.896 0.3053 -0.0532 0.1893 27918TIP3 H148859 3.357 8.892 2.865 0.1276 0.2066 -0.5175 27918TIP3 H248860 3.382 8.973 2.991 -1.6062 -0.6602 0.4298 27919TIP3 OH248861 12.047 11.441 10.844 -0.4734 -0.0662 0.3440 27919TIP3 H148862 11.955 11.420 10.859 0.0173 -1.7032 1.3397 27919TIP3 H248863 12.088 11.356 10.825 1.1512 0.3268 1.7986 27920TIP3 OH248864 10.516 0.977 2.523 0.0718 -0.7856 0.3773 27920TIP3 H148865 10.565 0.907 2.479 -0.2405 -0.6408 -0.2151 27920TIP3 H248866 10.575 1.009 2.592 0.5187 -1.1050 0.1452 27921TIP3 OH248867 9.161 7.439 4.246 0.2605 0.4119 -0.5711 27921TIP3 H148868 9.159 7.484 4.331 -0.2766 0.9446 -0.8551 27921TIP3 H248869 9.221 7.366 4.259 0.1447 0.4522 0.2879 27922TIP3 OH248870 11.632 4.785 0.391 -0.3961 0.0941 -0.1854 27922TIP3 H148871 11.684 4.724 0.339 0.5319 -0.2989 1.1637 27922TIP3 H248872 11.659 4.770 0.481 -0.3967 2.2445 0.2297 27923TIP3 OH248873 2.068 7.988 12.927 -0.5670 0.1629 0.0591 27923TIP3 H148874 2.073 7.910 12.872 -1.6102 -0.5387 0.9299 27923TIP3 H248875 2.109 8.057 12.874 1.3815 -1.1729 -0.3052 27924TIP3 OH248876 1.456 7.496 10.838 -0.2224 0.2382 0.1733 27924TIP3 H148877 1.426 7.507 10.748 0.4157 -0.0969 -0.0873 27924TIP3 H248878 1.548 7.522 10.836 -1.2228 4.7840 1.6755 27925TIP3 OH248879 10.719 10.309 14.119 -0.3987 -1.0906 -0.8468 27925TIP3 H148880 10.815 10.302 14.116 -0.3561 -0.7294 -0.3661 27925TIP3 H248881 10.691 10.284 14.031 0.1742 -0.6135 -1.1751 27926TIP3 OH248882 7.127 11.231 1.094 0.3024 0.0269 0.1464 27926TIP3 H148883 7.196 11.216 1.158 0.1767 -0.9541 0.0649 27926TIP3 H248884 7.050 11.188 1.131 -0.6737 2.3055 0.9081 27927TIP3 OH248885 3.984 2.261 5.493 0.4189 -0.2332 0.2915 27927TIP3 H148886 3.974 2.169 5.468 0.0936 -0.0318 -0.3310 27927TIP3 H248887 3.935 2.310 5.427 1.4437 0.4546 0.0064 27928TIP3 OH248888 3.670 10.499 10.000 -0.2869 0.2024 0.4871 27928TIP3 H148889 3.612 10.514 9.926 0.1008 -0.3789 0.0536 27928TIP3 H248890 3.650 10.570 10.061 -1.3192 0.1098 0.2728 27929TIP3 OH248891 6.558 6.762 0.613 -0.7159 -0.0438 -0.5503 27929TIP3 H148892 6.585 6.718 0.532 -1.3365 -1.7627 0.1216 27929TIP3 H248893 6.588 6.852 0.602 -1.1147 -0.1177 -2.8573 27930TIP3 OH248894 12.214 9.689 2.399 -0.8255 -0.3894 0.8922 27930TIP3 H148895 12.250 9.776 2.409 -0.5782 -0.4270 0.3793 27930TIP3 H248896 12.226 9.647 2.484 0.6533 -0.5204 0.6396 27931TIP3 OH248897 2.771 1.344 4.221 -0.3107 -0.0399 0.7962 27931TIP3 H148898 2.863 1.329 4.241 -0.0715 -0.3953 -0.4731 27931TIP3 H248899 2.748 1.276 4.158 -0.4183 2.1427 -1.7428 27932TIP3 OH248900 1.900 5.429 13.001 -0.2758 -0.0639 0.1026 27932TIP3 H148901 1.996 5.433 13.007 -0.2313 -0.1517 -0.4972 27932TIP3 H248902 1.870 5.452 13.089 0.3146 -0.6382 0.4736 27933TIP3 OH248903 2.067 7.843 1.288 -0.0827 -0.5091 0.0345 27933TIP3 H148904 2.000 7.799 1.236 1.9980 -1.2813 -2.1788 27933TIP3 H248905 2.149 7.803 1.261 1.4641 1.4454 1.4987 27934TIP3 OH248906 2.371 6.610 12.228 0.3228 0.0120 0.1062 27934TIP3 H148907 2.312 6.681 12.207 -0.1474 0.2489 2.0226 27934TIP3 H248908 2.361 6.548 12.156 -1.4805 0.5193 -0.1207 27935TIP3 OH248909 7.332 6.663 11.864 0.3344 0.7410 0.3666 27935TIP3 H148910 7.276 6.590 11.889 -0.4874 1.9128 2.1830 27935TIP3 H248911 7.414 6.622 11.835 -0.7888 -0.9260 -0.5751 27936TIP3 OH248912 10.268 3.108 1.235 0.2891 0.4595 -0.2712 27936TIP3 H148913 10.218 3.126 1.314 -0.4023 -3.1076 0.2512 27936TIP3 H248914 10.205 3.120 1.164 0.0528 0.7427 -0.0173 27937TIP3 OH248915 6.689 3.105 10.367 0.0661 0.1006 0.7855 27937TIP3 H148916 6.698 3.017 10.331 0.0916 0.3995 0.0388 27937TIP3 H248917 6.602 3.106 10.407 0.4049 -0.5239 1.5555 27938TIP3 OH248918 3.665 11.520 0.103 -0.1260 0.5833 0.8481 27938TIP3 H148919 3.730 11.450 0.112 -1.1789 -0.5640 -0.0666 27938TIP3 H248920 3.646 11.523 0.009 -2.6779 -0.3542 1.2557 27939TIP3 OH248921 0.546 10.501 0.756 -0.0619 -0.1073 -0.3598 27939TIP3 H148922 0.500 10.575 0.717 1.5707 1.0651 -0.1844 27939TIP3 H248923 0.481 10.431 0.761 -0.9760 0.4551 -2.9399 27940TIP3 OH248924 9.823 10.541 0.230 -0.0584 -0.3908 0.6651 27940TIP3 H148925 9.918 10.536 0.225 -0.1556 -0.9205 -0.9873 27940TIP3 H248926 9.794 10.450 0.228 -0.7149 -0.2162 -2.5004 27941TIP3 OH248927 7.304 7.983 3.121 -0.4793 -0.0898 0.5503 27941TIP3 H148928 7.241 8.042 3.081 -0.5495 -1.2381 -1.1337 27941TIP3 H248929 7.362 8.040 3.172 -0.4045 1.4492 -1.1669 27942TIP3 OH248930 3.384 6.256 12.673 -0.5044 0.0349 0.0207 27942TIP3 H148931 3.455 6.317 12.697 0.9110 -0.8771 -1.6485 27942TIP3 H248932 3.365 6.276 12.582 -1.3899 -0.7159 0.0325 27943TIP3 OH248933 1.310 7.010 12.918 0.2838 0.4520 -0.0199 27943TIP3 H148934 1.248 6.958 12.868 0.7656 -0.9731 0.8173 27943TIP3 H248935 1.276 7.100 12.912 -1.7109 -0.2387 0.1832 27944TIP3 OH248936 4.841 7.764 3.008 -0.2081 -0.0280 -0.0534 27944TIP3 H148937 4.864 7.833 2.946 -0.9506 -0.2644 -0.6030 27944TIP3 H248938 4.895 7.783 3.085 0.8389 0.1839 -0.8068 27945TIP3 OH248939 2.719 11.543 4.239 0.2630 -0.6969 -0.7087 27945TIP3 H148940 2.789 11.506 4.186 -0.8621 -1.6441 -1.5968 27945TIP3 H248941 2.655 11.472 4.247 0.2826 -0.5454 1.7837 27946TIP3 OH248942 6.362 3.571 4.417 -0.1547 0.8936 0.5319 27946TIP3 H148943 6.300 3.601 4.484 1.2067 3.5229 0.7565 27946TIP3 H248944 6.447 3.572 4.460 0.4798 0.5581 -0.6679 27947TIP3 OH248945 8.903 9.446 10.439 -0.3453 -0.5241 -0.0390 27947TIP3 H148946 8.855 9.390 10.500 0.6251 -0.3061 0.9672 27947TIP3 H248947 8.836 9.499 10.397 -1.1251 -1.3185 0.1648 27948TIP3 OH248948 10.755 6.307 1.222 -0.2676 -0.3958 0.0277 27948TIP3 H148949 10.698 6.316 1.145 -0.6439 0.1068 0.3543 27948TIP3 H248950 10.746 6.390 1.268 0.3991 -0.4782 0.3201 27949TIP3 OH248951 0.640 0.938 5.036 0.5524 -0.5921 0.6291 27949TIP3 H148952 0.700 0.914 5.107 0.8733 1.3908 1.0767 27949TIP3 H248953 0.557 0.956 5.080 0.8241 0.9096 0.5620 27950TIP3 OH248954 4.742 1.662 4.240 0.0207 0.0703 0.2660 27950TIP3 H148955 4.722 1.746 4.201 -0.1112 -0.5146 -0.9711 27950TIP3 H248956 4.831 1.642 4.212 -0.8878 -1.4462 -1.8418 27951TIP3 OH248957 7.368 9.068 1.797 -0.1425 0.5265 0.4917 27951TIP3 H148958 7.450 9.115 1.787 -0.0803 0.6985 1.6611 27951TIP3 H248959 7.332 9.063 1.709 0.8323 0.9733 0.0566 27952TIP3 OH248960 2.704 9.550 0.173 0.4313 0.6151 -0.0602 27952TIP3 H148961 2.666 9.637 0.175 -0.3191 0.3159 -0.8367 27952TIP3 H248962 2.781 9.559 0.117 -0.5236 0.4623 -1.4514 27953TIP3 OH248963 2.653 0.334 2.810 -0.4340 0.1381 -0.0938 27953TIP3 H148964 2.682 0.247 2.836 0.3323 0.3498 -0.1997 27953TIP3 H248965 2.655 0.333 2.714 0.4889 0.5467 -0.0948 27954TIP3 OH248966 3.553 8.067 2.327 -0.2350 -0.3841 0.1122 27954TIP3 H148967 3.484 8.130 2.345 0.6420 0.5486 0.2753 27954TIP3 H248968 3.632 8.105 2.366 0.4043 -1.3524 -0.1950 27955TIP3 OH248969 5.129 9.503 1.921 -0.2032 -0.2091 0.6145 27955TIP3 H148970 5.179 9.551 1.987 -0.4539 -1.2469 1.5759 27955TIP3 H248971 5.039 9.533 1.933 -0.0898 0.3983 0.0127 27956TIP3 OH248972 9.141 9.662 11.333 -0.5899 -0.4991 0.1994 27956TIP3 H148973 9.159 9.750 11.365 0.1533 -0.7805 0.5658 27956TIP3 H248974 9.207 9.607 11.374 -1.5122 -1.3541 0.5697 27957TIP3 OH248975 9.745 0.921 13.292 -0.1535 -0.0250 -0.1798 27957TIP3 H148976 9.796 0.932 13.211 1.3004 0.3479 0.7432 27957TIP3 H248977 9.703 1.006 13.306 1.7443 0.8340 0.8077 27958TIP3 OH248978 6.583 2.125 5.713 -0.0732 0.0637 -0.1461 27958TIP3 H148979 6.502 2.087 5.749 -1.2789 1.5902 -1.1109 27958TIP3 H248980 6.597 2.077 5.632 -0.7150 0.5846 -0.5793 27959TIP3 OH248981 7.234 5.601 9.899 0.2178 0.4461 0.2979 27959TIP3 H148982 7.287 5.530 9.937 0.1921 -0.3308 -1.0407 27959TIP3 H248983 7.180 5.557 9.833 -2.6833 1.0932 2.1098 27960TIP3 OH248984 9.457 2.614 11.524 -0.3329 1.1030 -0.3946 27960TIP3 H148985 9.531 2.587 11.469 1.1906 1.7448 1.2721 27960TIP3 H248986 9.460 2.710 11.522 -0.8726 1.1288 0.0049 27961TIP3 OH248987 3.918 5.990 10.268 -0.0228 0.4479 0.2455 27961TIP3 H148988 3.899 5.981 10.174 -0.7375 -3.7727 0.5773 27961TIP3 H248989 4.009 5.964 10.277 -0.3402 -0.5342 0.8018 27962TIP3 OH248990 5.483 4.660 2.571 0.2405 -0.7492 -0.4290 27962TIP3 H148991 5.488 4.733 2.633 1.3200 0.2505 -1.6443 27962TIP3 H248992 5.540 4.593 2.608 0.9970 -0.1035 -0.3971 27963TIP3 OH248993 4.684 0.261 1.658 -0.0264 0.1928 0.4934 27963TIP3 H148994 4.733 0.179 1.653 -0.6196 -0.1101 -0.5196 27963TIP3 H248995 4.690 0.287 1.750 -0.7757 -1.5637 1.0741 27964TIP3 OH248996 1.896 6.621 13.267 -0.1386 0.7606 -0.3868 27964TIP3 H148997 1.911 6.591 13.357 0.6168 -1.5619 -1.1953 27964TIP3 H248998 1.847 6.702 13.276 0.6215 1.0305 2.1333 27965TIP3 OH248999 0.176 11.639 9.895 -0.0924 0.3232 -0.2930 27965TIP3 H149000 0.098 11.628 9.840 -1.1773 -0.6513 1.3578 27965TIP3 H249001 0.249 11.624 9.835 -1.2035 -0.0640 -1.6097 27966TIP3 OH249002 2.648 3.288 13.202 -0.3205 -0.3386 -0.0195 27966TIP3 H149003 2.629 3.300 13.109 -4.9212 -1.0574 0.6015 27966TIP3 H249004 2.698 3.206 13.205 0.9550 0.3022 -1.8458 27967TIP3 OH249005 3.167 11.199 10.222 -0.0810 -0.0792 0.1624 27967TIP3 H149006 3.134 11.110 10.212 1.0372 -0.6519 1.2850 27967TIP3 H249007 3.102 11.243 10.278 -1.9394 0.6269 -2.3486 27968TIP3 OH249008 2.772 3.444 1.185 0.1049 -0.1933 0.0751 27968TIP3 H149009 2.815 3.372 1.231 -0.0791 -0.6425 -0.4449 27968TIP3 H249010 2.682 3.415 1.175 -0.1180 0.3789 0.4061 27969TIP3 OH249011 9.544 0.371 0.331 -0.2239 -0.0032 0.2040 27969TIP3 H149012 9.562 0.384 0.424 -0.2894 0.6524 0.1258 27969TIP3 H249013 9.600 0.298 0.306 0.9729 0.8367 0.3860 27970TIP3 OH249014 0.749 4.633 4.188 -0.3436 -0.0120 -0.0220 27970TIP3 H149015 0.662 4.595 4.173 -0.4919 0.1534 0.3997 27970TIP3 H249016 0.803 4.559 4.214 -0.6333 0.0513 0.8002 27971TIP3 OH249017 11.844 11.702 2.144 -0.0092 -0.6026 -0.0156 27971TIP3 H149018 11.905 11.714 2.071 -1.5856 1.1191 -1.1485 27971TIP3 H249019 11.772 11.651 2.107 -0.1512 -0.9685 0.7544 27972TIP3 OH249020 0.082 4.642 11.076 -0.5993 0.0598 -0.1925 27972TIP3 H149021 0.126 4.712 11.125 0.6810 -1.4984 0.9929 27972TIP3 H249022 12.250 4.663 11.084 -0.2601 1.6235 0.1177 27973TIP3 OH249023 0.482 7.570 11.006 -0.3912 -0.2602 0.3881 27973TIP3 H149024 0.445 7.611 10.928 0.3461 -1.4996 -0.6426 27973TIP3 H249025 0.556 7.625 11.030 0.9571 -1.2338 -1.3361 27974TIP3 OH249026 9.492 2.633 3.155 0.1256 -0.6649 -0.0243 27974TIP3 H149027 9.457 2.683 3.080 -0.2751 0.2469 0.7510 27974TIP3 H249028 9.523 2.552 3.116 0.0515 -0.1540 -1.2129 27975TIP3 OH249029 7.936 10.633 13.251 -0.2690 -0.4174 0.6342 27975TIP3 H149030 7.862 10.687 13.223 -0.9087 -1.7113 -0.2964 27975TIP3 H249031 7.967 10.591 13.170 0.4501 -1.1313 1.2631 27976TIP3 OH249032 0.053 8.815 9.809 0.1954 -0.4930 -0.1853 27976TIP3 H149033 0.055 8.735 9.862 2.0789 0.2905 1.0175 27976TIP3 H249034 12.226 8.849 9.819 -0.0194 -1.3417 0.9776 27977TIP3 OH249035 3.553 1.304 10.300 0.0575 -0.4707 0.1882 27977TIP3 H149036 3.493 1.375 10.325 -0.0869 -0.8985 1.1062 27977TIP3 H249037 3.640 1.340 10.317 0.0902 0.1706 -1.1944 27978TIP3 OH249038 6.512 7.570 2.429 -0.0503 0.4926 -0.4988 27978TIP3 H149039 6.596 7.523 2.426 -0.2752 0.1290 -1.8669 27978TIP3 H249040 6.463 7.527 2.500 1.1021 1.0749 0.6943 27979TIP3 OH249041 9.203 9.545 4.463 -0.0175 0.3499 0.1388 27979TIP3 H149042 9.235 9.553 4.552 2.0669 1.4103 -0.6382 27979TIP3 H249043 9.176 9.633 4.439 -1.2336 -0.0581 -0.0830 27980TIP3 OH249044 1.643 1.771 4.323 -0.4049 0.3708 -0.0715 27980TIP3 H149045 1.631 1.678 4.342 -0.2756 0.6319 1.4106 27980TIP3 H249046 1.609 1.782 4.234 -1.9878 -0.7665 0.3466 27981TIP3 OH249047 5.919 2.440 5.746 -0.0914 -0.7050 -0.5840 27981TIP3 H149048 5.999 2.388 5.742 0.4432 0.0324 0.2028 27981TIP3 H249049 5.851 2.376 5.769 0.7556 -0.9140 1.5706 27982TIP3 OH249050 7.159 8.955 11.162 0.1188 0.2783 -0.2382 27982TIP3 H149051 7.065 8.968 11.170 0.4589 2.2555 1.1508 27982TIP3 H249052 7.186 9.013 11.092 0.4577 0.5647 0.1257 27983TIP3 OH249053 5.258 3.941 2.864 0.3948 0.3780 -0.4889 27983TIP3 H149054 5.213 4.012 2.817 0.9651 0.7286 -0.5197 27983TIP3 H249055 5.241 3.959 2.956 -1.0200 -0.5090 -0.5541 27984TIP3 OH249056 8.167 2.639 4.229 0.5277 -0.2998 0.1487 27984TIP3 H149057 8.074 2.617 4.238 0.9140 -1.9048 0.4543 27984TIP3 H249058 8.167 2.716 4.173 -1.0031 -0.1436 0.3085 27985TIP3 OH249059 7.309 3.747 1.553 0.1505 0.5567 -0.0864 27985TIP3 H149060 7.359 3.674 1.589 0.8457 0.8843 -0.3687 27985TIP3 H249061 7.266 3.786 1.630 -2.2871 -1.6263 -0.2107 27986TIP3 OH249062 8.086 2.875 3.762 -0.2421 0.1413 -0.4810 27986TIP3 H149063 8.003 2.830 3.750 -0.9899 1.2339 0.4084 27986TIP3 H249064 8.094 2.934 3.688 -0.1941 -0.0508 -0.6298 27987TIP3 OH249065 6.094 5.251 3.192 0.2854 -0.2279 -0.4175 27987TIP3 H149066 6.048 5.294 3.120 -0.1284 -0.8095 -0.5077 27987TIP3 H249067 6.048 5.168 3.204 -0.7530 0.5399 1.6219 27988TIP3 OH249068 10.254 5.174 0.744 -0.0105 -0.3119 0.1388 27988TIP3 H149069 10.339 5.137 0.767 1.5855 2.1397 -1.3647 27988TIP3 H249070 10.210 5.104 0.695 0.5375 -2.0592 1.9921 27989TIP3 OH249071 6.547 4.744 12.362 -0.2179 -0.9459 0.6668 27989TIP3 H149072 6.589 4.658 12.357 1.6909 -0.1847 2.1515 27989TIP3 H249073 6.616 4.802 12.395 -2.6339 0.2161 4.2227 27990TIP3 OH249074 10.980 11.543 9.075 -0.4438 0.2667 0.4165 27990TIP3 H149075 11.015 11.457 9.099 0.3781 0.1148 -1.2067 27990TIP3 H249076 10.974 11.541 8.980 -0.2662 2.0650 0.3305 27991TIP3 OH249077 5.031 4.260 10.105 0.0439 0.6421 0.8805 27991TIP3 H149078 5.104 4.204 10.131 1.2269 1.8151 0.1891 27991TIP3 H249079 4.953 4.216 10.141 0.9852 -1.0701 0.9203 27992TIP3 OH249080 9.012 10.119 2.546 0.2534 0.5341 -0.2985 27992TIP3 H149081 9.046 10.068 2.620 0.7060 4.0281 2.1024 27992TIP3 H249082 8.917 10.103 2.548 0.5175 -1.4360 -0.7269 27993TIP3 OH249083 7.358 2.472 0.415 0.2342 0.6066 -0.3641 27993TIP3 H149084 7.440 2.517 0.393 -0.3405 1.8071 -0.1179 27993TIP3 H249085 7.312 2.462 0.332 -0.3139 1.8786 -0.2375 27994TIP3 OH249086 1.904 11.068 10.969 -0.2724 -0.1512 -0.0850 27994TIP3 H149087 1.901 10.995 11.031 1.0735 -0.9629 -0.9462 27994TIP3 H249088 1.840 11.131 11.004 -0.4669 -1.1305 1.4174 27995TIP3 OH249089 1.755 10.579 3.903 0.2310 -0.3385 -0.1922 27995TIP3 H149090 1.756 10.667 3.865 -0.7351 -0.0788 0.3673 27995TIP3 H249091 1.663 10.553 3.903 -0.0743 0.2432 3.1832 27996TIP3 OH249092 10.629 7.065 0.140 0.1388 0.0272 0.3569 27996TIP3 H149093 10.563 7.030 0.200 -0.7212 0.7087 -0.1777 27996TIP3 H249094 10.691 6.993 0.128 1.1909 0.3277 3.2263 27997TIP3 OH249095 8.585 1.415 5.270 -0.7158 -0.9081 -0.3234 27997TIP3 H149096 8.570 1.506 5.297 1.7072 -0.9258 1.3651 27997TIP3 H249097 8.679 1.403 5.277 -0.9927 -3.6538 -0.2391 27998TIP3 OH249098 12.182 7.280 3.188 -0.3141 -0.0362 0.9185 27998TIP3 H149099 12.229 7.207 3.229 -0.0968 1.7016 4.0426 27998TIP3 H249100 12.115 7.305 3.252 -1.6828 1.2968 -0.9226 27999TIP3 OH249101 7.860 2.681 12.010 -0.0813 0.0115 -0.2173 27999TIP3 H149102 7.950 2.698 11.984 0.0014 1.6928 0.9736 27999TIP3 H249103 7.867 2.652 12.101 -0.7779 1.2850 0.2680 28000TIP3 OH249104 4.949 8.633 3.225 0.0888 -0.2121 -0.0101 28000TIP3 H149105 4.878 8.632 3.289 0.3910 -0.3216 0.3270 28000TIP3 H249106 5.011 8.567 3.256 0.9016 0.7033 0.3576 28001TIP3 OH249107 11.597 3.166 9.301 0.5933 -0.0473 0.0833 28001TIP3 H149108 11.656 3.148 9.227 -2.3248 0.5320 -2.5914 28001TIP3 H249109 11.540 3.089 9.306 -0.4475 0.7219 0.4518 28002TIP3 OH249110 9.689 4.039 2.573 0.1515 0.2604 -0.0949 28002TIP3 H149111 9.627 4.086 2.628 -0.0798 -0.3569 0.1889 28002TIP3 H249112 9.686 4.083 2.489 -1.5256 -0.4385 -0.4427 28003TIP3 OH249113 3.679 1.031 9.619 0.6855 0.0493 -0.1383 28003TIP3 H149114 3.688 1.013 9.525 0.0182 2.0325 -0.6153 28003TIP3 H249115 3.586 1.014 9.637 0.0957 2.4533 -0.5444 28004TIP3 OH249116 7.936 3.430 1.230 -0.1435 0.4795 -0.5734 28004TIP3 H149117 7.927 3.521 1.259 0.2373 -0.2575 2.1455 28004TIP3 H249118 8.029 3.411 1.240 0.0944 0.2486 -2.8206 28005TIP3 OH249119 7.428 8.560 10.071 0.0933 -0.0309 0.4742 28005TIP3 H149120 7.386 8.630 10.121 -2.4951 -0.2822 -1.1469 28005TIP3 H249121 7.447 8.599 9.986 -0.5968 -1.0266 -0.1602 28006TIP3 OH249122 4.240 6.565 12.567 -0.0110 0.0206 -0.4963 28006TIP3 H149123 4.277 6.593 12.483 1.9404 -2.3580 -0.5498 28006TIP3 H249124 4.269 6.633 12.628 -1.3739 1.7392 -1.6459 28007TIP3 OH249125 5.130 5.026 11.966 -0.3330 -0.3958 0.6491 28007TIP3 H149126 5.215 5.037 11.923 -0.0467 1.3017 1.5450 28007TIP3 H249127 5.134 5.084 12.042 -2.6371 0.4445 0.2077 28008TIP3 OH249128 1.129 1.234 4.846 0.2420 0.1787 0.6109 28008TIP3 H149129 1.105 1.270 4.761 -1.4200 -1.4751 0.3284 28008TIP3 H249130 1.222 1.214 4.838 -0.0290 -0.5581 -1.0643 28009TIP3 OH249131 11.094 1.377 10.021 -0.0320 -0.0184 -0.2917 28009TIP3 H149132 11.062 1.453 9.972 0.0266 2.0033 2.5700 28009TIP3 H249133 11.015 1.326 10.039 -0.2146 -0.1711 -1.4428 28010TIP3 OH249134 8.268 0.826 3.438 -0.1131 -0.1163 -0.2162 28010TIP3 H149135 8.237 0.861 3.355 -0.5299 0.3071 0.1089 28010TIP3 H249136 8.310 0.900 3.481 0.3728 -0.4102 -0.1757 28011TIP3 OH249137 2.246 9.086 9.630 0.2502 0.0264 0.2115 28011TIP3 H149138 2.322 9.143 9.638 0.4035 -0.3155 1.4923 28011TIP3 H249139 2.187 9.116 9.699 0.3621 -1.3778 0.9557 28012TIP3 OH249140 1.677 4.325 12.652 -0.6297 -0.2696 0.7774 28012TIP3 H149141 1.691 4.403 12.598 0.1382 -1.7561 -1.3349 28012TIP3 H249142 1.758 4.317 12.703 -0.6029 0.1727 0.8072 28013TIP3 OH249143 10.114 9.162 3.551 -0.3520 0.0311 0.4045 28013TIP3 H149144 10.184 9.225 3.532 -0.5905 -0.1557 -1.1749 28013TIP3 H249145 10.159 9.088 3.593 0.0731 0.7796 1.3162 28014TIP3 OH249146 2.119 6.374 9.168 -0.3756 0.6023 -0.9716 28014TIP3 H149147 2.076 6.406 9.089 -0.0598 -0.2047 -1.4855 28014TIP3 H249148 2.055 6.390 9.238 -0.4448 1.8162 -1.2839 28015TIP3 OH249149 5.282 10.500 12.123 -0.2626 -0.5467 0.0811 28015TIP3 H149150 5.346 10.525 12.056 -0.7758 0.2199 -0.1356 28015TIP3 H249151 5.216 10.450 12.075 -1.3645 1.1831 -0.2931 28016TIP3 OH249152 1.357 6.832 2.799 -0.0934 -0.2287 0.7284 28016TIP3 H149153 1.311 6.823 2.716 0.4538 0.3676 0.3525 28016TIP3 H249154 1.341 6.749 2.844 -1.2925 -0.1513 0.4930 28017TIP3 OH249155 5.959 10.546 2.175 -0.3068 0.2392 -0.1546 28017TIP3 H149156 5.869 10.570 2.200 0.0175 0.2775 1.0330 28017TIP3 H249157 5.980 10.605 2.103 -1.3571 -0.0142 -0.7017 28018TIP3 OH249158 0.795 5.110 2.591 0.4424 0.5441 0.0570 28018TIP3 H149159 0.704 5.090 2.615 0.4798 -0.4606 -0.5967 28018TIP3 H249160 0.804 5.204 2.607 0.1314 0.1910 2.9083 28019TIP3 OH249161 4.187 5.236 10.869 -0.2244 0.0668 0.3196 28019TIP3 H149162 4.123 5.185 10.820 1.3115 -0.8903 -0.7932 28019TIP3 H249163 4.236 5.284 10.803 -0.3612 1.5106 1.2219 28020TIP3 OH249164 4.395 0.548 12.887 0.0209 0.0982 0.1815 28020TIP3 H149165 4.491 0.540 12.880 -0.1618 -2.2560 -0.5246 28020TIP3 H249166 4.379 0.642 12.886 2.3583 0.5713 0.8061 28021TIP3 OH249167 9.159 6.097 10.155 -0.2550 -0.1902 -0.1704 28021TIP3 H149168 9.104 6.136 10.223 -0.8316 -0.1455 -0.6575 28021TIP3 H249169 9.100 6.037 10.108 0.6394 -1.7683 0.6542 28022TIP3 OH249170 6.293 1.341 3.459 -0.4097 -0.6016 0.4361 28022TIP3 H149171 6.248 1.424 3.444 1.6659 0.7200 1.2167 28022TIP3 H249172 6.308 1.338 3.553 0.4122 -1.3974 0.2910 28023TIP3 OH249173 9.078 1.488 1.477 0.5076 0.8656 -0.5934 28023TIP3 H149174 9.129 1.408 1.467 0.1563 0.5788 -0.1561 28023TIP3 H249175 8.988 1.461 1.460 0.2849 0.9941 0.3112 28024TIP3 OH249176 0.894 11.604 9.012 -0.6820 0.4707 0.3320 28024TIP3 H149177 0.975 11.636 8.972 -0.0039 1.9606 2.6943 28024TIP3 H249178 0.845 11.567 8.939 0.7322 2.3919 -1.7557 28025TIP3 OH249179 5.596 7.297 2.397 0.0983 -0.2431 -0.4063 28025TIP3 H149180 5.502 7.304 2.412 0.0893 1.1945 -0.9991 28025TIP3 H249181 5.604 7.269 2.306 0.2358 0.7282 -0.7055 28026TIP3 OH249182 3.221 9.637 13.631 -0.2604 -0.2126 -0.4351 28026TIP3 H149183 3.281 9.711 13.617 1.6716 -1.6964 -0.4526 28026TIP3 H249184 3.244 9.603 13.718 0.1963 -1.8663 -1.1542 28027TIP3 OH249185 7.410 3.975 11.471 -0.3640 -0.2328 -0.1357 28027TIP3 H149186 7.394 4.021 11.553 1.1546 0.8848 -0.4220 28027TIP3 H249187 7.456 4.038 11.416 -0.1755 -1.3870 -1.3749 28028TIP3 OH249188 0.012 9.849 14.217 0.3805 0.4485 0.0118 28028TIP3 H149189 0.084 9.816 0.037 -0.7840 -1.0492 0.7475 28028TIP3 H249190 12.206 9.876 0.047 0.9318 3.6073 -0.5858 28029TIP3 OH249191 0.530 4.116 9.603 0.3218 0.0495 -0.0408 28029TIP3 H149192 0.434 4.111 9.604 0.2840 -0.1314 -1.7174 28029TIP3 H249193 0.550 4.166 9.524 1.5813 1.5616 1.1812 28030TIP3 OH249194 9.915 9.257 8.775 -0.1329 -0.2152 0.1585 28030TIP3 H149195 9.915 9.347 8.742 2.2310 -1.0500 -2.5743 28030TIP3 H249196 9.826 9.226 8.763 -0.4839 1.1185 -0.8509 28031TIP3 OH249197 4.860 1.816 11.267 -0.1636 -0.2238 -0.2873 28031TIP3 H149198 4.772 1.832 11.235 -0.2349 -3.5205 -2.1366 28031TIP3 H249199 4.908 1.781 11.192 2.5589 0.7216 0.8427 28032TIP3 OH249200 5.248 1.178 14.088 0.1269 0.4476 0.5753 28032TIP3 H149201 5.238 1.088 14.056 0.6371 -0.3351 2.4637 28032TIP3 H249202 5.337 1.203 14.061 0.3089 0.0502 0.7972 28033TIP3 OH249203 11.173 7.467 1.778 -0.0313 0.0193 0.3932 28033TIP3 H149204 11.192 7.561 1.773 -0.7827 0.1673 0.3050 28033TIP3 H249205 11.210 7.431 1.697 2.5062 -0.1816 1.5297 28034TIP3 OH249206 3.375 0.229 0.944 -0.1649 -0.4985 0.0567 28034TIP3 H149207 3.338 0.159 0.997 -2.1314 0.5277 0.1338 28034TIP3 H249208 3.348 0.208 0.854 -0.7759 0.1232 0.0819 28035TIP3 OH249209 0.221 6.578 13.325 -0.1477 0.1087 -0.5044 28035TIP3 H149210 0.150 6.514 13.313 0.0496 -0.2393 0.1518 28035TIP3 H249211 0.301 6.529 13.309 -0.0229 0.3242 -0.5426 28036TIP3 OH249212 8.209 7.000 0.366 -0.2381 -0.2670 0.0931 28036TIP3 H149213 8.197 6.945 0.444 -1.1513 -1.2373 -0.6961 28036TIP3 H249214 8.128 7.050 0.359 0.6033 1.2358 0.8201 28037TIP3 OH249215 6.195 7.755 10.879 0.1025 -0.4142 0.6540 28037TIP3 H149216 6.222 7.847 10.885 -0.2479 -0.3887 3.0023 28037TIP3 H249217 6.201 7.723 10.969 1.4827 -3.1025 -0.2919 28038TIP3 OH249218 2.584 6.348 13.606 -0.8275 0.3949 0.6065 28038TIP3 H149219 2.645 6.364 13.534 -0.6210 -0.3342 0.6126 28038TIP3 H249220 2.639 6.311 13.675 -0.9219 1.5799 1.3421 28039TIP3 OH249221 1.337 5.704 13.645 -0.4933 -0.0666 0.6993 28039TIP3 H149222 1.257 5.652 13.655 -0.5867 -0.0352 0.1411 28039TIP3 H249223 1.331 5.739 13.556 1.1160 -1.6801 -0.0989 28040TIP3 OH249224 1.682 6.823 2.516 0.2095 -0.0732 0.2788 28040TIP3 H149225 1.745 6.851 2.450 0.0743 -0.0783 0.1466 28040TIP3 H249226 1.597 6.843 2.477 0.1471 0.7872 0.8257 28041TIP3 OH249227 0.546 1.761 1.362 0.1607 0.0020 -0.1804 28041TIP3 H149228 0.472 1.717 1.321 -0.0375 0.4248 -0.2812 28041TIP3 H249229 0.619 1.747 1.301 0.0111 0.1154 -0.3872 28042TIP3 OH249230 9.939 0.187 1.384 -0.6874 0.6076 0.4728 28042TIP3 H149231 9.994 0.211 1.310 -0.4764 0.5825 0.6200 28042TIP3 H249232 9.850 0.202 1.354 -0.5921 0.8072 0.2901 28043TIP3 OH249233 11.578 2.134 2.204 0.5967 -0.8966 0.3540 28043TIP3 H149234 11.533 2.213 2.235 -0.1179 -0.6077 -1.2996 28043TIP3 H249235 11.669 2.146 2.228 0.6575 0.8605 -0.6075 28044TIP3 OH249236 1.289 7.497 1.831 0.1753 0.1614 0.1966 28044TIP3 H149237 1.196 7.487 1.852 0.3070 0.5157 0.9955 28044TIP3 H249238 1.303 7.438 1.757 -0.4971 -0.5692 0.6260 28045TIP3 OH249239 5.046 8.564 1.544 0.2386 -0.2486 -0.5187 28045TIP3 H149240 5.126 8.617 1.544 1.0947 -1.4703 -0.8484 28045TIP3 H249241 5.076 8.477 1.572 -1.5838 0.0436 2.7709 28046TIP3 OH249242 6.756 1.598 12.936 0.3462 0.0050 -0.8621 28046TIP3 H149243 6.829 1.542 12.963 0.0431 0.3963 0.9021 28046TIP3 H249244 6.700 1.603 13.013 -0.8220 0.8729 -1.7309 28047TIP3 OH249245 10.473 8.924 12.786 0.5692 0.3154 0.8662 28047TIP3 H149246 10.454 9.006 12.741 1.0124 0.2479 0.5548 28047TIP3 H249247 10.530 8.876 12.726 1.3259 0.3082 1.5722 28048TIP3 OH249248 11.511 10.353 4.764 -0.0469 -0.1190 -0.0856 28048TIP3 H149249 11.427 10.325 4.800 -0.0950 -0.0185 -0.1214 28048TIP3 H249250 11.567 10.275 4.770 -0.8566 -0.9678 -2.3574 28049TIP3 OH249251 7.476 0.853 14.008 0.5880 -0.2866 0.4737 28049TIP3 H149252 7.383 0.859 14.031 0.5163 -0.7373 0.3344 28049TIP3 H249253 7.496 0.759 14.017 0.9175 -0.2558 0.0903 28050TIP3 OH249254 6.428 5.955 11.031 -0.1087 -0.4661 -0.4229 28050TIP3 H149255 6.465 5.927 10.948 -0.2536 -0.1435 -0.6007 28050TIP3 H249256 6.399 5.874 11.073 -1.0342 -0.5445 -1.1768 28051TIP3 OH249257 9.235 11.231 9.282 0.3649 0.1848 -0.1492 28051TIP3 H149258 9.305 11.176 9.317 -0.8748 -2.3060 -1.3169 28051TIP3 H249259 9.219 11.197 9.194 -2.4699 0.4392 0.1732 28052TIP3 OH249260 11.621 8.304 3.487 -0.2712 0.5726 0.1605 28052TIP3 H149261 11.620 8.334 3.578 -1.1213 -0.9422 0.7004 28052TIP3 H249262 11.549 8.350 3.445 -0.8476 0.1604 0.6766 28053TIP3 OH249263 8.848 11.807 9.745 -0.6265 -0.2091 -0.2408 28053TIP3 H149264 8.942 11.820 9.733 -1.0843 4.2277 -0.6346 28053TIP3 H249265 8.817 11.777 9.660 0.1308 1.1764 -1.0432 28054TIP3 OH249266 11.251 0.874 13.957 0.7386 0.7327 0.1308 28054TIP3 H149267 11.212 0.788 13.940 1.2362 1.0412 -3.2218 28054TIP3 H249268 11.179 0.926 13.994 0.0864 -0.7312 1.0159 28055TIP3 OH249269 2.702 8.888 10.531 0.0653 0.2760 0.6446 28055TIP3 H149270 2.733 8.873 10.620 -0.3912 0.4645 0.8390 28055TIP3 H249271 2.646 8.813 10.512 -0.9233 0.8889 1.0246 28056TIP3 OH249272 11.062 3.755 2.484 0.2099 0.0010 0.1197 28056TIP3 H149273 10.982 3.786 2.526 -0.7707 -1.2379 -0.7516 28056TIP3 H249274 11.122 3.737 2.556 -0.4905 0.4116 0.8194 28057TIP3 OH249275 1.308 11.838 10.648 -0.5078 0.1008 -0.6898 28057TIP3 H149276 1.237 11.781 10.678 -0.2650 -1.2522 -2.4972 28057TIP3 H249277 1.386 11.805 10.692 -0.7434 0.6757 0.1917 28058TIP3 OH249278 10.972 8.211 9.296 0.3167 -0.0443 0.3884 28058TIP3 H149279 11.025 8.175 9.225 0.3723 0.2495 0.2788 28058TIP3 H249280 10.899 8.255 9.253 0.7036 0.7035 0.4769 28059TIP3 OH249281 11.262 11.743 14.217 -0.2394 -0.3052 0.2276 28059TIP3 H149282 11.278 11.771 0.074 1.0402 -0.0112 -0.0659 28059TIP3 H249283 11.170 11.716 14.216 -0.3222 -0.1497 1.5703 28060TIP3 OH249284 7.948 9.799 13.315 0.3806 -0.4145 0.3963 28060TIP3 H149285 7.891 9.834 13.247 -0.3922 -0.8609 0.7912 28060TIP3 H249286 7.887 9.773 13.385 1.1574 0.0929 1.2740 28061TIP3 OH249287 11.395 0.250 13.415 -0.4655 0.2832 0.1287 28061TIP3 H149288 11.348 0.198 13.350 -2.1426 1.1444 0.5908 28061TIP3 H249289 11.476 0.277 13.370 -1.1935 0.1612 -1.3108 28062TIP3 OH249290 5.568 11.287 4.150 0.1735 -0.2051 -0.2633 28062TIP3 H149291 5.515 11.314 4.075 0.2904 -1.1906 -0.7196 28062TIP3 H249292 5.505 11.274 4.221 -0.2350 -1.4599 -0.8284 28063TIP3 OH249293 9.922 1.285 9.536 -0.0371 0.2348 -0.8623 28063TIP3 H149294 9.991 1.284 9.602 -1.0286 -0.9497 0.2059 28063TIP3 H249295 9.860 1.351 9.568 -0.2098 0.1142 -0.9485 28064TIP3 OH249296 5.171 5.818 8.903 -0.4297 -0.0758 -0.2998 28064TIP3 H149297 5.263 5.814 8.930 -0.3099 1.2875 -0.4276 28064TIP3 H249298 5.147 5.727 8.885 1.0298 -0.4048 -0.7006 28065TIP3 OH249299 7.398 8.060 11.734 0.0703 0.1470 0.9413 28065TIP3 H149300 7.350 8.002 11.675 -0.6352 1.5011 0.1280 28065TIP3 H249301 7.490 8.036 11.723 -0.2169 -0.9185 0.7624 28066TIP3 OH249302 3.753 1.051 12.405 0.2378 0.3688 -0.3480 28066TIP3 H149303 3.819 1.039 12.473 -0.9925 -2.3312 0.5023 28066TIP3 H249304 3.698 1.122 12.437 1.0699 0.7314 0.3047 28067TIP3 OH249305 3.619 3.534 3.187 -0.4157 -0.6379 -0.2370 28067TIP3 H149306 3.677 3.591 3.137 0.1365 -0.6457 0.3828 28067TIP3 H249307 3.575 3.480 3.121 -0.2379 -0.1473 -0.7585 28068TIP3 OH249308 2.629 7.478 12.980 -0.0063 0.6098 0.8609 28068TIP3 H149309 2.672 7.455 13.061 0.7569 1.5111 0.7327 28068TIP3 H249310 2.633 7.574 12.977 0.4541 0.5728 -0.4769 28069TIP3 OH249311 8.232 11.405 0.517 -0.0637 0.0919 -0.2399 28069TIP3 H149312 8.235 11.351 0.438 -0.1335 -0.4300 0.1094 28069TIP3 H249313 8.324 11.412 0.545 -0.1566 -0.7128 0.2901 28070TIP3 OH249314 1.746 10.523 12.004 -0.9033 0.2089 -0.1083 28070TIP3 H149315 1.772 10.571 11.926 -0.8721 -0.4592 -0.5216 28070TIP3 H249316 1.714 10.590 12.064 1.2671 1.0099 0.2304 28071TIP3 OH249317 6.618 4.637 9.962 -0.0096 0.4810 -0.2068 28071TIP3 H149318 6.639 4.575 10.032 -1.1671 -1.0498 -1.1481 28071TIP3 H249319 6.675 4.712 9.978 0.8405 -0.4734 1.4727 28072TIP3 OH249320 11.780 1.413 3.706 -0.4688 0.0353 -0.1702 28072TIP3 H149321 11.791 1.467 3.628 -0.2715 0.0507 -0.1335 28072TIP3 H249322 11.857 1.434 3.760 -0.9404 0.5320 0.3285 28073TIP3 OH249323 3.430 6.070 0.220 -0.1072 0.1838 0.5371 28073TIP3 H149324 3.519 6.074 0.184 0.2655 -1.8986 1.1121 28073TIP3 H249325 3.377 6.034 0.149 0.2725 -2.1172 1.3274 28074TIP3 OH249326 12.043 6.715 12.528 0.6259 -0.2969 0.3216 28074TIP3 H149327 11.960 6.732 12.482 0.5935 2.8023 1.2982 28074TIP3 H249328 12.100 6.679 12.460 -0.8341 -0.4037 -0.9242 28075TIP3 OH249329 8.998 12.006 0.244 0.0969 0.0324 0.8678 28075TIP3 H149330 8.923 12.040 0.194 0.6844 -0.2555 -0.2289 28075TIP3 H249331 9.014 12.073 0.311 -0.4337 0.6304 0.4156 28076TIP3 OH249332 4.872 11.511 4.750 0.4099 0.5185 0.3172 28076TIP3 H149333 4.822 11.582 4.711 -0.8613 -1.6275 -2.1985 28076TIP3 H249334 4.807 11.456 4.793 0.7277 -1.4193 -1.5651 28077TIP3 OH249335 4.245 0.832 1.438 -0.7129 -0.0817 -0.2723 28077TIP3 H149336 4.237 0.820 1.533 -0.3380 -1.0300 -0.3492 28077TIP3 H249337 4.199 0.757 1.400 0.1630 -0.3638 -0.8206 28078TIP3 OH249338 3.356 11.383 11.239 -0.2188 -0.2642 0.5663 28078TIP3 H149339 3.444 11.350 11.225 -0.5160 -0.2836 -1.4266 28078TIP3 H249340 3.299 11.306 11.230 -0.8219 0.4531 -3.1051 28079TIP3 OH249341 2.416 10.187 3.154 0.1768 0.1317 -0.7801 28079TIP3 H149342 2.504 10.194 3.191 0.5159 -0.0673 -1.5422 28079TIP3 H249343 2.421 10.229 3.069 -0.4515 0.0487 -0.8678 28080TIP3 OH249344 4.224 2.636 3.843 -0.0645 -0.1619 0.4074 28080TIP3 H149345 4.153 2.682 3.798 -0.0834 0.6612 1.2379 28080TIP3 H249346 4.187 2.610 3.927 0.6316 0.3530 0.8857 28081TIP3 OH249347 11.929 3.168 3.326 -0.1952 -0.3346 -0.1273 28081TIP3 H149348 11.892 3.208 3.247 1.5787 -0.5835 -1.1295 28081TIP3 H249349 11.914 3.075 3.315 0.7569 -0.4430 -0.5730 28082TIP3 OH249350 7.172 0.773 8.915 0.1033 -0.1692 -0.0406 28082TIP3 H149351 7.105 0.706 8.927 -0.6995 0.8761 1.5056 28082TIP3 H249352 7.126 0.845 8.872 0.9684 -0.5498 -1.7151 28083TIP3 OH249353 0.711 11.623 10.493 -0.2105 0.2248 0.1113 28083TIP3 H149354 0.675 11.570 10.422 -2.7385 1.6765 0.2019 28083TIP3 H249355 0.770 11.684 10.449 2.3649 -2.1688 -0.0467 28084TIP3 OH249356 3.717 7.818 11.603 -0.7753 0.2719 0.4404 28084TIP3 H149357 3.772 7.834 11.680 -2.5759 1.0953 1.6185 28084TIP3 H249358 3.700 7.905 11.566 1.0934 -0.1839 -1.7208 28085TIP3 OH249359 9.445 10.108 10.248 0.3085 0.5681 0.1085 28085TIP3 H149360 9.416 10.091 10.159 0.0978 -0.4588 0.3575 28085TIP3 H249361 9.403 10.192 10.271 0.2041 0.7377 -0.6738 28086TIP3 OH249362 2.471 1.470 2.777 0.0217 -0.8480 0.3042 28086TIP3 H149363 2.477 1.563 2.754 -1.8805 -1.0943 -1.5025 28086TIP3 H249364 2.554 1.450 2.820 1.1762 1.2974 -0.7857 28087TIP3 OH249365 6.197 2.734 9.358 0.0194 0.0735 -0.3163 28087TIP3 H149366 6.114 2.687 9.369 -0.6383 1.7376 2.6560 28087TIP3 H249367 6.261 2.679 9.403 -0.0385 0.1869 -0.0928 28088TIP3 OH249368 10.008 1.479 3.273 -0.2336 0.1248 0.4514 28088TIP3 H149369 10.075 1.476 3.205 -1.9973 0.5935 -1.4345 28088TIP3 H249370 10.049 1.440 3.350 2.1907 0.4901 -0.5733 28089TIP3 OH249371 10.694 1.797 13.058 -0.4763 0.1073 0.1554 28089TIP3 H149372 10.612 1.773 13.016 -0.0067 -3.5842 1.0550 28089TIP3 H249373 10.696 1.746 13.139 1.7489 1.7737 1.2764 28090TIP3 OH249374 9.492 5.094 3.041 -0.1461 -0.2247 0.0027 28090TIP3 H149375 9.578 5.120 3.008 -0.4476 0.4622 -0.2503 28090TIP3 H249376 9.477 5.008 3.001 0.7078 -0.6664 0.5915 28091TIP3 OH249377 8.218 2.232 13.410 -0.0549 0.6870 0.0789 28091TIP3 H149378 8.179 2.148 13.435 0.2166 0.1933 -1.0832 28091TIP3 H249379 8.260 2.214 13.325 0.2614 1.9233 -0.0372 28092TIP3 OH249380 5.466 6.676 2.207 -0.0611 -0.3165 -0.7667 28092TIP3 H149381 5.504 6.592 2.230 -2.4327 -1.6867 -1.5563 28092TIP3 H249382 5.375 6.672 2.238 0.0157 2.3772 0.1053 28093TIP3 OH249383 5.965 4.170 1.462 0.1642 0.1265 0.1593 28093TIP3 H149384 5.883 4.166 1.413 0.7590 0.0706 -0.8530 28093TIP3 H249385 5.963 4.255 1.506 0.9565 1.5483 -2.3984 28094TIP3 OH249386 3.651 8.245 1.141 -0.8521 0.0254 -0.3798 28094TIP3 H149387 3.670 8.313 1.205 -0.6973 -0.6043 0.2511 28094TIP3 H249388 3.729 8.190 1.139 -0.8853 -0.0114 -1.0511 28095TIP3 OH249389 9.052 11.549 10.646 -0.1465 0.1382 -0.2331 28095TIP3 H149390 9.060 11.460 10.681 1.6964 0.1669 -0.4852 28095TIP3 H249391 8.957 11.564 10.640 -0.5195 -2.1136 -0.9949 28096TIP3 OH249392 4.148 2.442 1.476 -0.1591 0.2078 -0.3774 28096TIP3 H149393 4.172 2.438 1.568 1.2878 1.5152 -0.6684 28096TIP3 H249394 4.158 2.351 1.445 -1.3713 -0.3853 0.8827 28097TIP3 OH249395 2.335 11.359 4.297 -0.2719 -0.0868 -0.0689 28097TIP3 H149396 2.249 11.399 4.289 -0.7087 -0.5841 1.8075 28097TIP3 H249397 2.334 11.287 4.233 -1.0258 0.2413 -0.4354 28098TIP3 OH249398 9.436 4.880 2.905 0.1647 -0.4701 0.0544 28098TIP3 H149399 9.428 4.884 2.810 0.6790 2.2484 0.0553 28098TIP3 H249400 9.359 4.829 2.933 0.3641 -1.9129 -1.7914 28099TIP3 OH249401 10.790 11.481 14.131 0.3625 -0.5326 0.3594 28099TIP3 H149402 10.724 11.455 14.195 0.1222 0.9271 0.7376 28099TIP3 H249403 10.745 11.477 14.047 -0.1462 0.1496 0.5838 28100TIP3 OH249404 9.913 4.540 11.541 -1.1104 -0.0375 0.4812 28100TIP3 H149405 9.920 4.446 11.562 -0.2800 -0.2060 -0.4597 28100TIP3 H249406 9.937 4.584 11.622 -0.9608 -0.6447 0.7791 28101TIP3 OH249407 11.581 6.815 12.191 -0.1912 0.3647 -0.2039 28101TIP3 H149408 11.525 6.852 12.258 -0.1161 -0.2647 0.2196 28101TIP3 H249409 11.591 6.723 12.216 0.2146 0.2311 -0.8200 28102TIP3 OH249410 8.202 5.011 10.655 -0.0362 -0.1334 -0.9875 28102TIP3 H149411 8.191 5.008 10.750 1.2120 -0.0735 -0.8342 28102TIP3 H249412 8.151 4.936 10.623 -0.8090 0.0839 -0.3224 28103TIP3 OH249413 4.277 2.552 5.867 0.1339 -0.1422 -0.7240 28103TIP3 H149414 4.321 2.543 5.952 -0.3267 -0.0468 -0.4749 28103TIP3 H249415 4.205 2.489 5.871 -0.9893 1.1292 -0.3347 28104TIP3 OH249416 11.766 5.627 4.462 0.5409 -0.5743 -0.5732 28104TIP3 H149417 11.683 5.582 4.471 0.9125 -1.0781 0.4478 28104TIP3 H249418 11.757 5.678 4.381 -1.5397 1.0666 0.5734 28105TIP3 OH249419 4.312 9.865 2.808 -0.4811 0.4100 0.3767 28105TIP3 H149420 4.341 9.952 2.778 -0.7364 -0.0329 -1.2055 28105TIP3 H249421 4.369 9.804 2.762 -1.4193 -0.3303 0.1799 28106TIP3 OH249422 6.568 2.410 13.736 -0.2856 -0.3605 -0.0391 28106TIP3 H149423 6.591 2.503 13.733 2.8870 -1.0485 -0.7105 28106TIP3 H249424 6.651 2.366 13.757 -1.7939 -3.0157 0.7113 28107TIP3 OH249425 1.841 7.543 3.679 -0.1192 0.0761 0.3741 28107TIP3 H149426 1.892 7.623 3.691 1.0119 -0.9233 2.7582 28107TIP3 H249427 1.750 7.570 3.694 0.0213 1.2362 -0.6826 28108TIP3 OH249428 5.689 5.196 9.514 0.2193 0.1023 0.3835 28108TIP3 H149429 5.741 5.214 9.435 0.4502 -0.1412 0.4792 28108TIP3 H249430 5.685 5.100 9.518 -1.5795 0.1128 -0.5112 28109TIP3 OH249431 1.524 5.494 13.395 0.4549 -0.3173 -0.1986 28109TIP3 H149432 1.551 5.434 13.325 0.4354 -2.4009 1.4684 28109TIP3 H249433 1.561 5.456 13.475 0.8386 2.2036 0.9171 28110TIP3 OH249434 10.220 2.582 2.034 0.3535 0.2195 -0.3288 28110TIP3 H149435 10.240 2.512 2.096 -0.6665 0.2581 0.0720 28110TIP3 H249436 10.305 2.615 2.006 0.8498 -1.4277 -0.8307 28111TIP3 OH249437 11.929 6.165 13.148 0.3659 -0.1919 0.3137 28111TIP3 H149438 11.870 6.095 13.176 -0.8011 0.8556 0.5799 28111TIP3 H249439 11.995 6.122 13.094 -1.2519 -1.2756 -0.8891 28112TIP3 OH249440 1.230 8.993 0.078 0.0851 -0.1602 0.2982 28112TIP3 H149441 1.238 9.073 0.027 -1.7196 0.2603 0.5963 28112TIP3 H249442 1.308 8.942 0.056 1.1103 1.5270 -0.1362 28113TIP3 OH249443 9.822 3.576 13.685 0.3181 0.1002 -0.0411 28113TIP3 H149444 9.759 3.642 13.712 1.3091 0.6180 1.0960 28113TIP3 H249445 9.809 3.504 13.746 -1.3349 -1.1753 -1.7900 28114TIP3 OH249446 10.136 9.019 11.865 0.4925 0.1784 -0.2329 28114TIP3 H149447 10.203 8.950 11.870 1.0288 0.5798 -1.5074 28114TIP3 H249448 10.064 8.985 11.918 0.9810 -1.0978 -0.3320 28115TIP3 OH249449 1.089 1.732 4.590 -0.7336 -0.2795 -0.3779 28115TIP3 H149450 1.064 1.663 4.651 -2.3732 -1.0639 -1.8627 28115TIP3 H249451 1.162 1.696 4.541 0.9815 0.5673 1.3913 28116TIP3 OH249452 3.091 9.491 12.265 -0.0673 0.7815 0.1925 28116TIP3 H149453 3.021 9.427 12.251 -0.9235 1.4958 1.0818 28116TIP3 H249454 3.076 9.558 12.199 -0.5344 1.1801 0.6934 28117TIP3 OH249455 5.986 7.931 10.470 -0.1650 0.3717 -0.6450 28117TIP3 H149456 6.030 7.917 10.387 1.1554 1.6273 -0.2023 28117TIP3 H249457 5.896 7.955 10.447 0.4132 1.5727 -1.7705 28118TIP3 OH249458 10.932 6.973 1.265 -0.0298 0.5459 -0.3039 28118TIP3 H149459 11.005 7.035 1.267 -0.9187 1.6524 -0.6834 28118TIP3 H249460 10.854 7.029 1.264 -0.8945 -0.6090 0.5710 28119TIP3 OH249461 8.082 1.826 3.154 0.1175 0.3001 -0.0120 28119TIP3 H149462 8.176 1.821 3.137 -0.0122 2.5395 -1.8718 28119TIP3 H249463 8.067 1.762 3.224 2.9232 -0.4328 0.0451 28120TIP3 OH249464 6.925 5.796 0.040 -0.2215 -0.6351 0.0776 28120TIP3 H149465 6.983 5.790 14.197 1.7533 -0.3624 1.4687 28120TIP3 H249466 6.949 5.720 0.094 -2.3686 -1.4622 -0.0307 28121TIP3 OH249467 11.009 3.024 3.610 0.0374 -0.3563 -0.5877 28121TIP3 H149468 11.100 3.008 3.636 0.4504 1.4770 -0.7557 28121TIP3 H249469 11.004 3.118 3.596 -2.0419 -0.3410 -0.0837 28122TIP3 OH249470 11.742 11.516 10.308 -0.0255 -0.3848 -0.2190 28122TIP3 H149471 11.777 11.489 10.393 3.4881 -1.5693 -1.8575 28122TIP3 H249472 11.776 11.604 10.294 0.0918 -0.4978 -0.6891 28123TIP3 OH249473 4.034 11.280 3.235 0.1082 0.2345 0.0692 28123TIP3 H149474 4.085 11.211 3.192 1.9380 0.3382 1.9137 28123TIP3 H249475 3.974 11.233 3.293 -0.8293 0.1572 -0.9323 28124TIP3 OH249476 6.729 11.664 4.811 0.0074 -0.2188 -0.0650 28124TIP3 H149477 6.735 11.577 4.773 0.3769 -0.4072 0.4152 28124TIP3 H249478 6.815 11.678 4.853 1.3144 1.7509 -3.0413 28125TIP3 OH249479 2.935 12.237 3.241 0.2540 0.1667 -0.0619 28125TIP3 H149480 2.861 0.014 3.287 0.3215 0.1110 0.0949 28125TIP3 H249481 3.012 0.018 3.280 0.3218 -0.0357 0.0221 28126TIP3 OH249482 9.413 0.708 5.440 0.1783 0.4232 0.4760 28126TIP3 H149483 9.341 0.757 5.480 -0.5229 -0.8341 0.8213 28126TIP3 H249484 9.369 0.648 5.380 1.1462 1.4994 -1.3894 28127TIP3 OH249485 9.748 10.000 9.594 -0.1682 -0.1354 0.0323 28127TIP3 H149486 9.716 10.072 9.647 -0.5951 -0.8595 0.7871 28127TIP3 H249487 9.676 9.979 9.535 0.5509 1.1222 -1.3641 28128TIP3 OH249488 2.329 10.617 10.523 0.1595 -0.1355 0.3524 28128TIP3 H149489 2.381 10.697 10.534 -0.6539 0.5437 -0.5779 28128TIP3 H249490 2.257 10.627 10.585 0.4437 -0.4874 0.7428 28129TIP3 OH249491 8.059 5.427 12.427 -1.1060 -0.6658 -0.6619 28129TIP3 H149492 8.108 5.348 12.406 -2.1518 -2.0840 1.8071 28129TIP3 H249493 8.068 5.482 12.349 0.3168 -2.8614 -2.1705 28130TIP3 OH249494 3.075 1.993 13.555 0.1212 0.2566 0.1850 28130TIP3 H149495 3.069 2.023 13.645 -1.1307 -2.9258 1.2896 28130TIP3 H249496 3.030 2.060 13.504 -0.6793 1.2869 2.1562 28131TIP3 OH249497 3.427 3.913 3.796 0.4209 0.1730 -0.3036 28131TIP3 H149498 3.348 3.860 3.793 0.1089 0.5916 0.2388 28131TIP3 H249499 3.426 3.963 3.714 1.0032 -1.0311 -1.0706 28132TIP3 OH249500 10.799 2.959 0.926 -0.6139 -0.2658 -0.7062 28132TIP3 H149501 10.882 2.914 0.942 0.5160 1.6488 -0.8951 28132TIP3 H249502 10.768 2.923 0.843 1.0349 0.3422 -1.6323 28133TIP3 OH249503 4.811 1.384 2.442 0.4839 0.3338 0.4255 28133TIP3 H149504 4.813 1.456 2.504 -0.6032 1.0576 -0.3440 28133TIP3 H249505 4.893 1.392 2.393 0.3423 1.0994 0.3032 28134TIP3 OH249506 2.300 8.307 11.777 -0.6109 0.0406 -0.1958 28134TIP3 H149507 2.318 8.218 11.806 2.0570 1.5020 3.4001 28134TIP3 H249508 2.347 8.316 11.695 -0.6607 -1.7342 -0.4504 28135TIP3 OH249509 10.683 8.944 1.352 -0.7380 -0.1591 0.0319 28135TIP3 H149510 10.737 9.022 1.359 0.2464 -0.8321 0.1113 28135TIP3 H249511 10.616 8.955 1.420 -2.4679 1.9723 -1.8326 28136TIP3 OH249512 10.955 9.405 1.845 0.3552 0.0033 0.5391 28136TIP3 H149513 10.979 9.490 1.806 0.1375 -0.6918 -1.2348 28136TIP3 H249514 11.031 9.350 1.831 0.0523 -0.4255 0.5618 28137TIP3 OH249515 8.460 0.106 4.989 -0.5499 0.2138 -0.1792 28137TIP3 H149516 8.464 0.127 5.082 -2.2289 1.8284 -0.4115 28137TIP3 H249517 8.439 0.013 4.986 -1.3603 0.3365 1.0773 28138TIP3 OH249518 6.448 11.250 0.852 -0.1295 0.1466 -0.1059 28138TIP3 H149519 6.486 11.337 0.857 -0.6823 0.4320 -0.7156 28138TIP3 H249520 6.384 11.256 0.781 -1.2781 -0.3252 0.8581 28139TIP3 OH249521 1.392 11.782 13.289 -0.1655 0.0716 0.5279 28139TIP3 H149522 1.401 11.693 13.321 -3.1264 -0.4089 0.3086 28139TIP3 H249523 1.301 11.805 13.307 0.4956 3.0723 0.5699 28140TIP3 OH249524 1.584 2.784 5.513 -0.1048 -0.1823 -0.2887 28140TIP3 H149525 1.585 2.859 5.573 4.2956 0.8604 -1.2859 28140TIP3 H249526 1.584 2.708 5.570 -1.1651 0.6234 0.8428 28141TIP3 OH249527 10.688 7.500 8.791 0.3614 -0.0983 0.6643 28141TIP3 H149528 10.727 7.514 8.877 2.0072 -1.2755 0.1713 28141TIP3 H249529 10.727 7.567 8.735 0.7488 -0.5079 0.4357 28142TIP3 OH249530 8.005 11.351 13.526 0.4752 0.1094 0.1295 28142TIP3 H149531 8.012 11.316 13.614 0.0376 0.3054 0.2429 28142TIP3 H249532 8.005 11.446 13.538 -0.1980 0.1361 -0.0275 28143TIP3 OH249533 2.210 11.343 0.511 -0.0849 1.3559 0.4840 28143TIP3 H149534 2.157 11.367 0.587 -0.4174 1.5512 0.1934 28143TIP3 H249535 2.263 11.420 0.493 0.5237 1.0565 0.9560 28144TIP3 OH249536 0.038 6.361 4.212 -0.4230 0.0394 1.0790 28144TIP3 H149537 0.037 6.287 4.273 -1.3317 0.0159 1.0517 28144TIP3 H249538 0.110 6.342 4.152 -0.6026 -0.7883 1.1188 28145TIP3 OH249539 10.790 2.113 11.696 -0.9164 -0.2958 0.0754 28145TIP3 H149540 10.826 2.058 11.766 -2.2248 -0.0549 0.9849 28145TIP3 H249541 10.739 2.179 11.743 -2.3528 -0.5152 -1.1461 28146TIP3 OH249542 2.865 10.961 2.241 -0.4250 0.0767 0.0459 28146TIP3 H149543 2.904 10.925 2.161 -0.0078 0.0379 0.2641 28146TIP3 H249544 2.862 11.056 2.226 0.4095 0.1502 0.3079 28147TIP3 OH249545 3.338 0.751 4.104 0.0137 0.4905 -0.8703 28147TIP3 H149546 3.304 0.806 4.034 1.1564 1.7679 -0.4700 28147TIP3 H249547 3.412 0.801 4.140 1.8446 -1.8171 -1.2294 28148TIP3 OH249548 6.867 9.804 12.881 -0.4869 -0.6353 0.0317 28148TIP3 H149549 6.881 9.851 12.798 1.0716 -1.3162 -0.1301 28148TIP3 H249550 6.839 9.716 12.854 0.6442 -1.0562 0.1858 28149TIP3 OH249551 4.553 4.803 1.419 -0.3770 0.1133 -0.5782 28149TIP3 H149552 4.555 4.794 1.324 -0.5930 -0.4953 -0.5334 28149TIP3 H249553 4.645 4.807 1.445 -0.2914 3.3053 -1.0453 28150TIP3 OH249554 10.479 2.094 10.672 -0.5245 0.5589 0.2008 28150TIP3 H149555 10.442 2.110 10.584 -0.3037 0.9797 0.1818 28150TIP3 H249556 10.459 2.002 10.690 -0.6930 0.5071 -0.2352 28151TIP3 OH249557 7.849 10.102 1.244 0.0874 -0.5693 0.3638 28151TIP3 H149558 7.763 10.092 1.203 0.1330 -2.3955 0.6308 28151TIP3 H249559 7.849 10.039 1.316 1.4784 -0.2472 0.6768 28152TIP3 OH249560 11.133 3.302 9.434 0.2932 0.7048 -0.0346 28152TIP3 H149561 11.209 3.331 9.383 0.0775 0.5363 -0.4515 28152TIP3 H249562 11.141 3.349 9.517 1.8160 -0.5937 0.6070 28153TIP3 OH249563 9.550 6.901 0.114 -0.9598 -0.1021 -0.1368 28153TIP3 H149564 9.543 6.919 0.207 1.7367 0.3236 0.0642 28153TIP3 H249565 9.612 6.827 0.108 -5.0117 -3.8613 -1.3998 28154TIP3 OH249566 8.627 10.507 3.470 -0.1820 -0.1142 -0.0508 28154TIP3 H149567 8.604 10.593 3.505 -0.1338 -0.5592 1.1219 28154TIP3 H249568 8.543 10.469 3.444 -0.3444 -0.1691 0.5319 28155TIP3 OH249569 2.873 10.952 5.063 0.2239 0.1396 -0.1344 28155TIP3 H149570 2.846 10.891 4.993 -1.7869 2.9430 -2.0229 28155TIP3 H249571 2.796 10.957 5.121 0.0444 1.4227 -0.4580 28156TIP3 OH249572 4.979 4.596 12.057 0.3414 -0.4569 -0.5662 28156TIP3 H149573 4.956 4.663 11.992 0.4724 0.8524 0.6894 28156TIP3 H249574 5.006 4.646 12.134 -2.5026 -1.8529 1.5417 28157TIP3 OH249575 3.185 9.910 1.771 0.3317 -0.2908 -0.5132 28157TIP3 H149576 3.153 9.944 1.687 -2.2823 1.2056 0.9315 28157TIP3 H249577 3.271 9.950 1.782 0.7241 -0.5248 -2.4440 28158TIP3 OH249578 6.247 8.974 10.566 -0.3971 0.5958 0.3263 28158TIP3 H149579 6.328 8.924 10.579 -0.2115 1.1036 1.2014 28158TIP3 H249580 6.212 8.985 10.655 -1.0766 0.9646 0.0161 28159TIP3 OH249581 3.691 11.475 11.339 -0.3843 -0.1099 0.4975 28159TIP3 H149582 3.696 11.557 11.290 1.1329 -0.3317 0.2350 28159TIP3 H249583 3.770 11.475 11.394 -0.5716 -1.2077 0.7866 28160TIP3 OH249584 10.728 6.979 11.027 -0.6322 -0.0687 -0.4410 28160TIP3 H149585 10.746 7.027 11.108 -1.5690 -0.4002 -0.0265 28160TIP3 H249586 10.742 7.043 10.957 -0.2916 0.3524 0.0094 28161TIP3 OH249587 6.951 3.936 9.543 0.0561 -0.1742 -0.1051 28161TIP3 H149588 6.983 3.929 9.453 -2.5164 1.7893 -1.3389 28161TIP3 H249589 6.869 3.887 9.542 0.0612 -0.2265 1.2210 28162TIP3 OH249590 6.378 10.009 5.098 0.4443 -0.2151 0.4560 28162TIP3 H149591 6.353 9.950 5.169 -1.5151 -0.1208 -0.0820 28162TIP3 H249592 6.412 10.087 5.142 -1.8131 0.3168 1.4119 28163TIP3 OH249593 3.887 7.993 3.297 0.0434 -0.1699 0.4204 28163TIP3 H149594 3.792 7.998 3.307 0.2023 1.5733 1.3765 28163TIP3 H249595 3.906 8.044 3.219 0.1632 -0.9272 -0.0514 28164TIP3 OH249596 9.728 7.935 3.561 -1.0629 -0.1035 -0.8320 28164TIP3 H149597 9.690 7.847 3.553 -1.5608 -0.0978 0.9754 28164TIP3 H249598 9.662 7.993 3.525 -1.2128 -0.3882 -1.0176 28165TIP3 OH249599 9.713 10.998 11.552 0.6364 -0.6060 0.2750 28165TIP3 H149600 9.762 11.004 11.634 -0.3437 -0.6467 0.8761 28165TIP3 H249601 9.752 10.924 11.506 1.2583 -0.5188 0.6525 28166TIP3 OH249602 11.444 6.131 11.822 0.2334 0.0013 -0.7147 28166TIP3 H149603 11.379 6.071 11.859 2.0648 -2.0124 -0.5259 28166TIP3 H249604 11.479 6.177 11.898 -1.3996 1.6232 -0.8925 28167TIP3 OH249605 10.956 6.763 10.670 0.7136 -0.2118 0.3594 28167TIP3 H149606 11.019 6.817 10.622 -0.0943 0.8918 0.5125 28167TIP3 H249607 11.004 6.683 10.691 1.7581 0.2051 -0.3643 28168TIP3 OH249608 1.840 1.633 5.008 0.2236 -0.6699 -0.4325 28168TIP3 H149609 1.921 1.654 5.054 -0.6018 0.4466 0.5754 28168TIP3 H249610 1.770 1.663 5.067 -0.9492 -2.0936 -1.0240 28169TIP3 OH249611 3.663 0.036 13.182 -0.7566 -0.0102 -0.5476 28169TIP3 H149612 3.605 0.021 13.108 -0.1399 1.6929 -1.4454 28169TIP3 H249613 3.750 0.014 13.150 -0.4367 1.0756 -0.4836 28170TIP3 OH249614 4.437 6.163 11.669 0.3586 0.2772 0.2939 28170TIP3 H149615 4.346 6.182 11.691 -0.3124 -0.9742 -1.2598 28170TIP3 H249616 4.443 6.067 11.671 1.4875 0.3227 -0.2073 28171TIP3 OH249617 4.531 2.184 1.509 0.3420 -0.1123 0.3256 28171TIP3 H149618 4.589 2.209 1.437 -0.7730 -2.7036 -1.6733 28171TIP3 H249619 4.445 2.218 1.483 0.5164 1.9627 2.2565 28172TIP3 OH249620 0.431 11.456 13.107 0.5290 0.1164 -0.0872 28172TIP3 H149621 0.467 11.370 13.090 0.5184 -0.0769 0.8363 28172TIP3 H249622 0.342 11.440 13.138 0.6495 0.4318 0.4429 28173TIP3 OH249623 0.918 0.425 4.072 0.3254 0.1051 -0.2652 28173TIP3 H149624 0.880 0.354 4.125 0.2483 1.0226 0.9560 28173TIP3 H249625 0.988 0.461 4.128 0.4170 0.9348 -0.9021 28174TIP3 OH249626 11.811 6.646 3.915 0.1957 0.2137 -0.2288 28174TIP3 H149627 11.842 6.718 3.861 -1.1082 0.8841 -0.1179 28174TIP3 H249628 11.716 6.649 3.908 0.0076 -0.0559 1.6268 28175TIP3 OH249629 8.200 3.496 0.181 0.2700 0.2598 -0.3469 28175TIP3 H149630 8.158 3.577 0.154 2.5003 1.0100 -1.8651 28175TIP3 H249631 8.227 3.454 0.099 1.7128 -0.5589 0.4966 28176TIP3 OH249632 2.646 5.109 11.377 1.1288 -0.7580 -0.0359 28176TIP3 H149633 2.709 5.181 11.386 0.2399 0.1061 -0.5786 28176TIP3 H249634 2.680 5.041 11.436 2.4912 -0.2724 -0.2149 28177TIP3 OH249635 5.112 2.903 0.247 0.2870 0.7924 0.2591 28177TIP3 H149636 5.085 2.877 0.159 0.1023 0.7022 0.3426 28177TIP3 H249637 5.110 2.822 0.298 -0.7528 1.0290 0.6381 28178TIP3 OH249638 10.076 11.414 13.794 -0.4740 0.2807 0.0173 28178TIP3 H149639 10.139 11.349 13.824 -0.5440 0.8384 1.4229 28178TIP3 H249640 9.992 11.385 13.830 -0.4677 1.2566 0.8669 28179TIP3 OH249641 9.708 9.479 0.652 0.0552 0.0152 0.7502 28179TIP3 H149642 9.687 9.483 0.558 0.6677 1.5551 0.6512 28179TIP3 H249643 9.622 9.476 0.695 -0.2280 -0.9846 0.1385 28180TIP3 OH249644 2.452 6.468 5.079 -1.1971 -0.0462 -0.3725 28180TIP3 H149645 2.398 6.541 5.052 -1.0069 0.2429 0.0175 28180TIP3 H249646 2.536 6.507 5.103 -0.5688 -0.5653 -1.6540 28181TIP3 OH249647 5.367 7.131 1.382 0.2462 -0.6836 0.5134 28181TIP3 H149648 5.448 7.177 1.404 0.3895 -0.7058 0.0345 28181TIP3 H249649 5.307 7.200 1.355 0.7998 -0.8408 -1.2645 28182TIP3 OH249650 2.649 3.243 11.483 -0.4628 -0.3921 -0.0416 28182TIP3 H149651 2.597 3.323 11.474 0.5596 0.3585 0.5277 28182TIP3 H249652 2.585 3.172 11.473 -1.5209 0.4928 0.2082 28183TIP3 OH249653 2.998 1.786 0.474 -0.0462 -0.7200 -0.0005 28183TIP3 H149654 3.072 1.732 0.502 -0.6796 -0.5066 2.3262 28183TIP3 H249655 3.031 1.834 0.398 2.4984 -0.0624 1.3991 28184TIP3 OH249656 3.370 0.866 13.689 0.2223 -0.8500 -0.1226 28184TIP3 H149657 3.413 0.803 13.631 -1.8929 -2.9433 0.4698 28184TIP3 H249658 3.350 0.817 13.768 0.8066 1.3078 1.4505 28185TIP3 OH249659 2.889 1.230 3.220 0.2528 -0.2169 0.4951 28185TIP3 H149660 2.865 1.320 3.241 -0.3617 -0.4663 0.8912 28185TIP3 H249661 2.846 1.178 3.288 2.3150 -0.6577 1.5434 28186TIP3 OH249662 5.236 6.575 1.453 0.5600 0.4074 -0.6305 28186TIP3 H149663 5.278 6.645 1.403 0.2578 1.8363 1.0254 28186TIP3 H249664 5.309 6.531 1.498 0.6058 0.6993 -0.4173 28187TIP3 OH249665 8.820 2.050 5.386 -0.2790 0.2066 -0.4822 28187TIP3 H149666 8.739 2.094 5.412 -2.2703 -2.6931 -1.2478 28187TIP3 H249667 8.862 2.027 5.468 -0.8574 0.6699 -0.0432 28188TIP3 OH249668 4.678 8.068 0.668 -0.0496 -0.0821 0.2769 28188TIP3 H149669 4.687 7.977 0.639 2.5621 0.0935 0.2861 28188TIP3 H249670 4.697 8.065 0.761 0.0026 0.4569 0.2855 28189TIP3 OH249671 10.650 6.120 13.068 -0.1727 -0.1907 0.0383 28189TIP3 H149672 10.659 6.029 13.094 -0.7619 -0.6879 -1.3900 28189TIP3 H249673 10.640 6.117 12.973 0.1000 1.3871 -0.0684 28190TIP3 OH249674 9.043 10.327 14.105 0.6322 -0.1940 0.0084 28190TIP3 H149675 9.028 10.410 14.151 -2.2128 -0.8398 0.4440 28190TIP3 H249676 9.133 10.303 14.127 1.2303 2.2882 0.6221 28191TIP3 OH249677 4.545 4.669 8.940 0.3288 -0.4665 -0.3091 28191TIP3 H149678 4.606 4.740 8.959 -1.1188 0.4919 1.0763 28191TIP3 H249679 4.558 4.607 9.012 0.4288 -0.7896 -0.6051 28192TIP3 OH249680 9.548 1.332 2.978 -0.4397 0.1964 0.1495 28192TIP3 H149681 9.540 1.294 2.891 -2.0255 0.3152 0.2271 28192TIP3 H249682 9.637 1.367 2.981 0.3173 -1.5455 -0.7061 28193TIP3 OH249683 4.637 11.159 0.995 -0.3206 0.2703 0.8442 28193TIP3 H149684 4.641 11.252 0.972 -1.5767 0.0255 -0.4937 28193TIP3 H249685 4.728 11.133 1.006 0.3456 0.8356 -2.3480 28194TIP3 OH249686 4.739 1.484 5.535 -0.1489 -0.1693 -0.1058 28194TIP3 H149687 4.695 1.566 5.556 1.4218 0.1156 2.4144 28194TIP3 H249688 4.710 1.423 5.602 2.0500 -0.3906 0.6951 28195TIP3 OH249689 2.941 2.547 12.935 0.0113 0.4788 -0.3486 28195TIP3 H149690 2.995 2.626 12.941 1.7542 -0.6568 -0.1864 28195TIP3 H249691 2.981 2.496 12.864 0.4073 -1.2958 1.0663 28196TIP3 OH249692 10.495 6.894 0.991 0.3105 -0.3108 0.6902 28196TIP3 H149693 10.529 6.981 0.970 0.6094 -0.3241 1.0953 28196TIP3 H249694 10.400 6.902 0.986 0.3076 0.2182 1.3805 28197TIP3 OH249695 4.221 9.490 8.757 -0.1029 -0.5424 -0.3088 28197TIP3 H149696 4.291 9.486 8.822 -0.8889 3.6694 1.1309 28197TIP3 H249697 4.141 9.470 8.806 -0.4566 0.3562 -0.4903 28198TIP3 OH249698 3.402 5.032 0.261 0.0837 0.3284 0.0575 28198TIP3 H149699 3.428 4.963 0.200 0.4628 0.4783 0.0459 28198TIP3 H249700 3.382 4.984 0.342 0.1445 0.1837 -0.0111 28199TIP3 OH249701 1.169 1.978 2.839 0.0803 0.6081 -0.2719 28199TIP3 H149702 1.127 2.063 2.829 -0.9911 0.2786 1.0441 28199TIP3 H249703 1.098 1.914 2.833 0.6290 -0.0843 0.2901 28200TIP3 OH249704 0.001 11.754 2.401 0.0916 0.1408 -0.1152 28200TIP3 H149705 0.090 11.733 2.430 -0.0149 -0.0359 0.0838 28200TIP3 H249706 0.009 11.840 2.359 0.2082 0.5183 0.6491 28201TIP3 OH249707 2.508 10.179 4.116 0.6837 0.4336 -0.3436 28201TIP3 H149708 2.452 10.213 4.046 1.1017 2.1686 0.1037 28201TIP3 H249709 2.588 10.152 4.071 0.3893 0.1650 -0.7084 28202TIP3 OH249710 2.546 3.754 11.177 0.1452 0.0807 0.1469 28202TIP3 H149711 2.579 3.799 11.255 0.7844 0.8922 -0.5836 28202TIP3 H249712 2.580 3.665 11.185 -2.4978 -0.9008 2.4778 28203TIP3 OH249713 11.920 7.689 9.811 0.3775 0.0468 0.0377 28203TIP3 H149714 11.972 7.765 9.785 0.2280 0.5360 1.1317 28203TIP3 H249715 11.984 7.618 9.819 0.5456 0.0984 -0.7928 28204TIP3 OH249716 5.579 2.181 11.212 -0.1024 0.1186 -0.0606 28204TIP3 H149717 5.635 2.126 11.266 -0.7918 0.3065 0.8698 28204TIP3 H249718 5.498 2.131 11.201 -0.2552 0.4079 -0.2774 28205TIP3 OH249719 1.285 6.981 1.000 -0.4479 0.8851 -0.3458 28205TIP3 H149720 1.328 6.895 1.002 0.7931 1.4581 -1.3221 28205TIP3 H249721 1.204 6.966 0.952 0.2465 0.4482 -1.4095 28206TIP3 OH249722 0.684 7.638 11.438 -0.1096 0.2469 0.0957 28206TIP3 H149723 0.721 7.590 11.512 1.5935 0.3410 -0.6421 28206TIP3 H249724 0.723 7.725 11.444 1.4571 -0.2480 -1.8449 28207TIP3 OH249725 10.974 0.705 2.714 0.3486 -0.1733 0.6275 28207TIP3 H149726 10.980 0.719 2.619 0.4427 -0.9643 0.5115 28207TIP3 H249727 11.017 0.782 2.752 0.2755 0.1684 0.0303 28208TIP3 OH249728 9.990 10.029 3.067 -0.2385 0.3101 -0.2617 28208TIP3 H149729 9.993 9.943 3.025 -1.2306 0.1960 -0.1060 28208TIP3 H249730 10.079 10.042 3.100 0.0315 -0.4668 -0.6549 28209TIP3 OH249731 9.837 8.584 5.696 -0.0174 -0.0287 0.1933 28209TIP3 H149732 9.743 8.597 5.688 0.1300 1.3368 0.4294 28209TIP3 H249733 9.850 8.556 5.786 -0.1438 0.3719 0.3372 28210TIP3 OH249734 0.628 6.122 1.704 -0.1117 -0.0139 -0.2574 28210TIP3 H149735 0.679 6.171 1.639 1.7654 1.5726 2.2038 28210TIP3 H249736 0.661 6.033 1.698 -1.1469 -0.3128 -2.5031 28211TIP3 OH249737 1.103 5.924 12.993 -0.1769 0.4723 0.2029 28211TIP3 H149738 1.024 5.922 13.048 -0.9702 0.6907 -0.8855 28211TIP3 H249739 1.144 6.008 13.013 -0.9400 0.9448 -0.1602 28212TIP3 OH249740 10.462 12.253 4.709 0.4114 -0.3382 0.0190 28212TIP3 H149741 10.539 12.213 4.749 1.2975 0.5029 -0.7940 28212TIP3 H249742 10.455 12.213 4.623 -0.6811 -1.1473 0.4622 28213TIP3 OH249743 2.175 3.604 11.478 -0.0476 0.7229 0.3908 28213TIP3 H149744 2.161 3.690 11.438 -0.0909 0.6167 0.1771 28213TIP3 H249745 2.138 3.613 11.566 0.0668 0.9629 0.4158 28214TIP3 OH249746 2.984 10.441 3.699 -0.4497 0.1736 0.4410 28214TIP3 H149747 2.986 10.533 3.671 -0.0631 0.0482 0.0351 28214TIP3 H249748 3.042 10.396 3.637 -0.3074 -0.2721 0.8903 28215TIP3 OH249749 7.977 7.102 0.274 0.0437 0.0233 -0.1934 28215TIP3 H149750 7.901 7.152 0.305 0.1822 0.0277 0.1440 28215TIP3 H249751 7.989 7.131 0.184 0.6675 1.2785 0.2668 28216TIP3 OH249752 3.357 10.468 9.244 0.2028 -0.2907 -0.3768 28216TIP3 H149753 3.339 10.559 9.268 -1.4719 0.0032 -2.4845 28216TIP3 H249754 3.295 10.417 9.296 0.3390 -0.1460 -0.0659 28217TIP3 OH249755 9.772 9.881 0.066 -0.2009 -0.6373 -0.3036 28217TIP3 H149756 9.779 9.804 0.009 0.0273 -1.1313 0.3806 28217TIP3 H249757 9.732 9.848 0.147 0.4000 -0.1482 0.2023 28218TIP3 OH249758 8.864 0.911 4.546 0.1621 -0.4128 -0.4060 28218TIP3 H149759 8.782 0.871 4.519 -0.2902 0.3486 -0.1993 28218TIP3 H249760 8.851 1.005 4.533 1.2574 -0.3307 -1.0479 28219TIP3 OH249761 10.765 9.646 13.060 -0.0798 -0.0115 0.2325 28219TIP3 H149762 10.807 9.705 13.122 -0.6823 -0.4190 1.0451 28219TIP3 H249763 10.834 9.587 13.032 0.6439 1.3264 -0.9430 28220TIP3 OH249764 2.104 0.937 4.060 -0.3374 -0.3836 -0.3955 28220TIP3 H149765 2.192 0.909 4.085 0.1274 0.3229 -1.1843 28220TIP3 H249766 2.104 0.936 3.965 -1.7278 -1.9527 -0.4124 28221TIP3 OH249767 1.831 4.062 1.696 0.2332 0.3779 -0.2460 28221TIP3 H149768 1.923 4.041 1.711 0.2266 0.1261 -0.5624 28221TIP3 H249769 1.798 4.088 1.782 0.4552 -0.0845 -0.0203 28222TIP3 OH249770 2.503 7.954 1.059 -0.3242 0.5620 0.3663 28222TIP3 H149771 2.457 7.993 0.984 0.7151 0.0477 -0.5622 28222TIP3 H249772 2.437 7.900 1.102 -0.4475 -0.7742 -1.3888 28223TIP3 OH249773 0.537 9.118 13.290 0.1241 0.4997 1.0659 28223TIP3 H149774 0.465 9.054 13.293 -0.8092 1.3377 -1.1813 28223TIP3 H249775 0.603 9.077 13.234 -0.3890 1.3729 -0.2140 28224TIP3 OH249776 4.863 8.069 3.468 -0.1568 -0.2104 0.6099 28224TIP3 H149777 4.950 8.059 3.430 -0.8956 -0.7127 -1.0119 28224TIP3 H249778 4.878 8.071 3.563 1.5777 -0.5947 0.3612 28225TIP3 OH249779 4.635 5.856 13.942 0.0366 -0.1086 0.2005 28225TIP3 H149780 4.574 5.782 13.934 -0.8801 0.6508 0.0707 28225TIP3 H249781 4.579 5.933 13.951 0.9633 0.7155 -0.8038 28226TIP3 OH249782 2.798 3.296 11.234 -0.6647 0.0221 -0.6127 28226TIP3 H149783 2.892 3.315 11.234 -0.5087 -0.5424 -2.5888 28226TIP3 H249784 2.777 3.276 11.325 1.4952 -1.5761 -0.3970 28227TIP3 OH249785 7.356 8.279 13.566 0.2333 0.7208 -0.3859 28227TIP3 H149786 7.328 8.189 13.580 0.4863 0.6854 -0.0961 28227TIP3 H249787 7.337 8.324 13.648 0.5635 0.8128 -0.3566 28228TIP3 OH249788 3.012 2.639 2.682 0.3650 0.2203 -0.0249 28228TIP3 H149789 3.066 2.640 2.603 -0.2707 -0.3255 -0.4803 28228TIP3 H249790 2.962 2.720 2.678 -1.0559 -0.6750 -1.1880 28229TIP3 OH249791 9.053 0.341 13.414 -0.2733 0.7680 -0.0679 28229TIP3 H149792 9.047 0.435 13.431 1.3262 1.0623 -0.8894 28229TIP3 H249793 9.019 0.300 13.493 1.8217 2.0568 1.6113 28230TIP3 OH249794 0.845 5.014 10.788 -0.1163 -0.3316 -0.1620 28230TIP3 H149795 0.779 5.015 10.858 -0.0011 -2.5173 0.0432 28230TIP3 H249796 0.888 4.929 10.797 0.6394 -0.2156 -2.2485 28231TIP3 OH249797 5.845 11.863 4.004 -0.2791 -0.2298 -0.3568 28231TIP3 H149798 5.806 11.951 3.999 -0.6983 -0.4768 -2.4377 28231TIP3 H249799 5.796 11.819 4.074 -1.2066 0.6715 -0.4124 28232TIP3 OH249800 2.684 9.439 12.924 0.5002 -0.0513 0.0042 28232TIP3 H149801 2.766 9.390 12.930 1.3852 1.5468 1.6345 28232TIP3 H249802 2.692 9.489 12.842 0.3096 -1.2553 -0.7873 28233TIP3 OH249803 1.594 5.206 10.992 0.0304 0.2954 0.1428 28233TIP3 H149804 1.608 5.112 10.981 0.9496 0.4094 0.2406 28233TIP3 H249805 1.582 5.239 10.903 0.2544 0.1638 0.0616 28234TIP3 OH249806 2.796 2.897 10.140 -0.4421 -0.3450 -0.0807 28234TIP3 H149807 2.747 2.963 10.091 -0.4510 -0.2158 0.1024 28234TIP3 H249808 2.880 2.940 10.160 -1.1572 0.3071 1.6902 28235TIP3 OH249809 7.188 1.174 3.369 -0.0933 -0.8650 -0.3371 28235TIP3 H149810 7.142 1.140 3.447 2.1934 -2.0343 0.6062 28235TIP3 H249811 7.135 1.144 3.296 -2.1042 -0.0864 0.7071 28236TIP3 OH249812 7.175 11.193 10.244 0.5859 -0.0067 -0.6865 28236TIP3 H149813 7.116 11.142 10.189 -0.5748 1.9418 -1.3320 28236TIP3 H249814 7.254 11.205 10.191 -0.3283 1.4297 -1.7757 28237TIP3 OH249815 9.957 11.811 1.486 -0.1904 0.2687 0.1804 28237TIP3 H149816 9.890 11.742 1.486 -0.3368 0.4022 -0.5867 28237TIP3 H249817 9.915 11.885 1.530 0.1859 -0.3105 1.5991 28238TIP3 OH249818 1.126 5.522 13.666 -0.4607 0.1280 0.2152 28238TIP3 H149819 1.097 5.450 13.723 -1.5979 0.4273 0.0462 28238TIP3 H249820 1.048 5.575 13.653 0.3760 1.4308 0.3637 28239TIP3 OH249821 5.112 3.692 12.666 0.7960 0.4303 0.2582 28239TIP3 H149822 5.183 3.629 12.676 0.6776 0.3769 0.7967 28239TIP3 H249823 5.032 3.640 12.671 0.7022 0.5872 0.4245 28240TIP3 OH249824 9.401 6.347 4.129 0.3218 -0.0493 -0.2870 28240TIP3 H149825 9.319 6.338 4.176 0.7402 -1.1109 0.2552 28240TIP3 H249826 9.429 6.258 4.110 -0.0351 0.3118 -2.9435 28241TIP3 OH249827 12.023 1.982 12.488 0.0021 -0.5177 0.3146 28241TIP3 H149828 11.955 1.970 12.422 0.0026 0.5909 0.0963 28241TIP3 H249829 11.984 1.947 12.568 -1.1668 0.8548 0.3835 28242TIP3 OH249830 10.652 8.976 11.482 0.0053 0.7218 0.8994 28242TIP3 H149831 10.733 9.016 11.450 -0.3515 0.7762 0.0503 28242TIP3 H249832 10.678 8.888 11.510 0.4304 0.8832 1.0288 28243TIP3 OH249833 11.832 0.070 2.005 0.1713 -0.2131 0.0639 28243TIP3 H149834 11.891 0.099 1.936 -1.6518 0.7376 -1.1710 28243TIP3 H249835 11.853 12.238 2.018 2.5004 0.3060 0.3286 28244TIP3 OH249836 10.596 7.830 13.919 -0.5215 -0.3132 -0.5681 28244TIP3 H149837 10.537 7.868 13.983 -0.7848 -0.8092 -0.5115 28244TIP3 H249838 10.638 7.906 13.877 -1.3552 0.0530 -0.7616 28245TIP3 OH249839 5.373 2.896 1.473 -0.3864 -0.1693 0.1617 28245TIP3 H149840 5.435 2.915 1.544 0.7373 -1.8994 -0.2983 28245TIP3 H249841 5.288 2.926 1.507 0.7526 3.2724 0.4022 28246TIP3 OH249842 4.924 2.356 13.292 -0.4165 0.3379 -0.1223 28246TIP3 H149843 4.898 2.436 13.246 -1.6024 1.9447 3.0488 28246TIP3 H249844 4.984 2.385 13.361 -0.3863 -1.5964 0.7588 28247TIP3 OH249845 10.179 9.182 2.294 0.3703 -0.0514 0.4142 28247TIP3 H149846 10.198 9.260 2.347 -1.5062 -0.4158 1.7349 28247TIP3 H249847 10.099 9.203 2.248 0.6029 -0.7045 -0.3072 28248TIP3 OH249848 1.584 8.154 11.822 -0.4988 -0.2792 -0.0573 28248TIP3 H149849 1.638 8.084 11.858 0.8255 1.2841 1.1320 28248TIP3 H249850 1.646 8.213 11.781 -1.4137 0.9438 0.2731 28249TIP3 OH249851 12.243 9.480 0.350 0.4170 0.7047 -0.1988 28249TIP3 H149852 0.044 9.450 0.416 -0.6048 -1.5427 -0.1641 28249TIP3 H249853 12.248 9.414 0.281 -2.0218 0.3310 -0.0933 28250TIP3 OH249854 7.955 5.780 11.439 -0.1340 -0.2145 0.6293 28250TIP3 H149855 8.024 5.719 11.411 0.5022 0.9528 -0.4473 28250TIP3 H249856 7.974 5.796 11.532 1.1651 0.2194 0.3074 28251TIP3 OH249857 10.866 5.241 11.828 0.2320 -0.4596 -0.2784 28251TIP3 H149858 10.959 5.221 11.823 0.0503 -1.0711 -2.0304 28251TIP3 H249859 10.825 5.179 11.768 -1.2959 -0.1181 0.3630 28252TIP3 OH249860 7.740 11.605 5.100 0.0163 0.1015 -0.2614 28252TIP3 H149861 7.782 11.529 5.060 -0.9577 -0.3032 -0.5515 28252TIP3 H249862 7.785 11.616 5.184 -0.1459 -1.1135 0.0167 28253TIP3 OH249863 7.753 11.751 12.319 -0.2365 -0.5463 0.0630 28253TIP3 H149864 7.774 11.661 12.294 -1.4058 -0.9378 0.3954 28253TIP3 H249865 7.662 11.763 12.291 -0.8170 -0.2270 1.9425 28254TIP3 OH249866 1.609 11.465 0.531 -0.5644 0.0135 -0.3455 28254TIP3 H149867 1.586 11.534 0.468 0.9494 -0.2405 -1.2397 28254TIP3 H249868 1.592 11.503 0.617 1.8674 2.2051 -0.7309 28255TIP3 OH249869 5.582 5.576 13.872 0.2909 -0.5976 -0.0774 28255TIP3 H149870 5.609 5.659 13.911 -2.1876 -0.0137 0.6008 28255TIP3 H249871 5.537 5.530 13.943 -2.2611 -0.5450 -1.5334 28256TIP3 OH249872 2.123 11.772 9.729 -0.1400 -0.4092 -0.4297 28256TIP3 H149873 2.211 11.742 9.705 -0.6228 -0.9471 -1.6329 28256TIP3 H249874 2.070 11.692 9.728 -0.9153 0.0966 -1.0777 28257TIP3 OH249875 11.265 4.531 3.913 -0.1428 0.4905 -0.1012 28257TIP3 H149876 11.230 4.619 3.927 2.9180 1.8631 -0.3650 28257TIP3 H249877 11.195 4.484 3.867 -1.2845 3.2785 -1.4105 28258TIP3 OH249878 12.226 8.421 8.600 0.0325 -0.5636 0.5019 28258TIP3 H149879 0.012 8.487 8.650 1.2075 0.4833 -1.8507 28258TIP3 H249880 0.031 8.356 8.576 0.0354 0.1226 -1.5370 28259TIP3 OH249881 10.091 3.051 13.714 0.4123 -0.0425 -0.3707 28259TIP3 H149882 10.027 2.992 13.674 -0.9840 0.0276 1.6189 28259TIP3 H249883 10.046 3.089 13.789 1.9778 1.9702 -0.3419 28260TIP3 OH249884 6.822 9.231 11.519 -0.2163 -0.3118 0.2034 28260TIP3 H149885 6.793 9.318 11.493 -1.0947 -0.2791 1.2236 28260TIP3 H249886 6.915 9.229 11.496 -0.1247 0.9725 0.3957 28261TIP3 OH249887 9.414 2.881 13.737 0.5143 0.0057 0.5842 28261TIP3 H149888 9.342 2.823 13.763 -0.3350 0.4617 -0.6641 28261TIP3 H249889 9.418 2.946 13.808 0.4240 -0.6436 1.1968 28262TIP3 OH249890 1.129 2.210 12.991 -0.5996 -0.1491 0.6986 28262TIP3 H149891 1.137 2.304 12.976 2.4397 -0.4246 -0.1274 28262TIP3 H249892 1.134 2.199 13.086 0.1233 0.4698 0.7347 28263TIP3 OH249893 11.983 5.352 8.618 0.3667 -0.4682 -0.3418 28263TIP3 H149894 11.944 5.286 8.675 -0.3221 1.6366 1.7642 28263TIP3 H249895 12.029 5.301 8.551 -2.0709 -3.0574 -0.2372 28264TIP3 OH249896 4.567 10.317 12.153 -0.2213 0.1996 -0.0262 28264TIP3 H149897 4.482 10.315 12.108 -0.5325 -0.4511 0.5820 28264TIP3 H249898 4.560 10.391 12.214 -0.0714 0.6103 -0.4985 28265TIP3 OH249899 0.253 6.932 2.618 0.4920 0.1186 0.0832 28265TIP3 H149900 0.177 6.963 2.667 -0.3682 0.8258 -1.5958 28265TIP3 H249901 0.299 7.013 2.593 0.2534 -0.1358 -1.2385 28266TIP3 OH249902 4.710 0.580 2.016 -0.1238 0.3731 -0.3750 28266TIP3 H149903 4.730 0.516 2.084 -1.8450 0.0750 -0.0955 28266TIP3 H249904 4.671 0.654 2.063 3.6579 2.6482 -0.4244 28267TIP3 OH249905 11.583 7.998 13.492 -0.0160 -0.2340 0.1928 28267TIP3 H149906 11.597 7.904 13.509 1.4450 -0.3291 -1.2341 28267TIP3 H249907 11.663 8.040 13.524 -1.2878 0.7970 2.2679 28268TIP3 OH249908 7.520 4.672 10.121 -0.3146 -0.0557 0.5052 28268TIP3 H149909 7.430 4.686 10.152 -0.0718 2.0024 0.4033 28268TIP3 H249910 7.570 4.745 10.159 0.5019 1.1868 -2.6548 28269TIP3 OH249911 2.867 12.059 4.206 0.6165 0.1675 0.0911 28269TIP3 H149912 2.827 12.009 4.135 1.0840 -0.4993 0.2855 28269TIP3 H249913 2.948 12.012 4.226 1.0220 0.9493 0.3478 28270TIP3 OH249914 8.306 10.331 9.536 -0.1109 -0.4862 0.1175 28270TIP3 H149915 8.317 10.409 9.481 0.5753 -1.3512 -1.0041 28270TIP3 H249916 8.232 10.353 9.592 -0.1538 0.8488 -0.4076 28271TIP3 OH249917 11.608 6.664 0.198 -0.3116 0.2847 -0.2423 28271TIP3 H149918 11.658 6.734 0.155 0.8217 -0.5107 -0.2875 28271TIP3 H249919 11.570 6.705 0.275 -0.9924 1.3302 -1.1214 28272TIP3 OH249920 4.172 2.450 4.302 -0.4295 -0.3928 -0.9514 28272TIP3 H149921 4.190 2.523 4.362 -2.8488 -0.3046 -0.2391 28272TIP3 H249922 4.200 2.372 4.349 -0.5665 -0.1710 -0.5041 28273TIP3 OH249923 10.958 0.919 1.910 0.1145 0.2202 0.2377 28273TIP3 H149924 11.021 0.853 1.879 0.4954 0.2256 0.9621 28273TIP3 H249925 11.006 1.001 1.905 -0.0442 0.3105 0.2128 28274TIP3 OH249926 2.419 5.713 11.931 -0.4029 -0.8757 -0.4062 28274TIP3 H149927 2.325 5.722 11.943 -0.4500 0.4911 -1.6132 28274TIP3 H249928 2.436 5.746 11.843 1.4822 0.9771 0.5592 28275TIP3 OH249929 3.610 11.569 5.505 -0.2414 0.1804 -0.0209 28275TIP3 H149930 3.650 11.603 5.425 0.6720 -0.5821 0.0956 28275TIP3 H249931 3.684 11.537 5.557 -0.8885 0.0135 0.8196 28276TIP3 OH249932 5.087 10.591 5.229 0.4416 -0.2119 0.0498 28276TIP3 H149933 5.017 10.526 5.221 0.4309 -0.1196 -0.7764 28276TIP3 H249934 5.070 10.652 5.156 0.2395 0.9149 1.0098 28277TIP3 OH249935 6.781 2.821 12.424 0.2916 -0.1226 0.8596 28277TIP3 H149936 6.707 2.799 12.480 -0.4110 1.0616 0.4522 28277TIP3 H249937 6.795 2.915 12.439 -0.1418 0.3123 -1.1511 28278TIP3 OH249938 12.109 1.866 10.866 -0.4564 0.9364 0.0524 28278TIP3 H149939 12.110 1.828 10.778 -1.8290 0.0732 0.3908 28278TIP3 H249940 12.083 1.957 10.852 -1.4198 0.6089 -0.3925 28279TIP3 OH249941 6.184 8.836 5.578 0.2950 -0.6447 -0.0863 28279TIP3 H149942 6.209 8.747 5.552 0.6897 -0.9213 1.1638 28279TIP3 H249943 6.089 8.837 5.569 -0.1019 -2.2271 2.7199 28280TIP3 OH249944 5.550 5.030 10.644 -0.0124 0.2059 -0.0800 28280TIP3 H149945 5.512 5.008 10.559 -2.2336 -1.8677 1.3273 28280TIP3 H249946 5.516 5.117 10.664 0.1172 0.4942 -1.0468 28281TIP3 OH249947 4.914 11.319 9.382 0.5666 0.2122 -0.6806 28281TIP3 H149948 4.972 11.309 9.307 0.7342 3.3087 -1.1208 28281TIP3 H249949 4.966 11.366 9.447 -0.6391 0.7740 -0.0767 28282TIP3 OH249950 1.131 8.801 9.768 -0.0781 -0.5544 0.2927 28282TIP3 H149951 1.213 8.754 9.783 -0.5407 -1.8132 -0.9467 28282TIP3 H249952 1.077 8.778 9.844 0.8053 0.5971 1.3182 28283TIP3 OH249953 0.488 0.924 11.067 0.1746 0.5718 -0.1003 28283TIP3 H149954 0.470 0.847 11.121 0.5957 1.9009 2.0280 28283TIP3 H249955 0.570 0.903 11.022 0.8284 0.1621 1.2473 28284TIP3 OH249956 4.557 1.343 10.779 -0.3162 0.7556 -0.8801 28284TIP3 H149957 4.534 1.414 10.839 1.6155 0.5977 0.1438 28284TIP3 H249958 4.496 1.273 10.800 -0.2814 1.0490 0.2606 28285TIP3 OH249959 8.681 9.263 13.983 0.5097 -0.5245 -0.4413 28285TIP3 H149960 8.748 9.328 13.965 1.1915 -1.7516 -2.8390 28285TIP3 H249961 8.620 9.270 13.909 -0.5183 -1.2388 0.3069 28286TIP3 OH249962 0.598 1.237 5.148 -0.2269 -0.0020 -0.2570 28286TIP3 H149963 0.640 1.158 5.182 0.8832 -0.4761 -2.5579 28286TIP3 H249964 0.504 1.216 5.148 0.1525 -2.2676 -2.8396 28287TIP3 OH249965 9.777 8.064 9.227 -0.0088 -0.0871 0.1472 28287TIP3 H149966 9.777 7.997 9.159 0.2428 0.0808 -0.0213 28287TIP3 H249967 9.715 8.032 9.293 0.1292 -0.4932 0.0813 28288TIP3 OH249968 9.368 2.241 11.721 0.2682 -0.0923 -0.1928 28288TIP3 H149969 9.287 2.248 11.670 0.0316 -0.1135 0.1793 28288TIP3 H249970 9.424 2.310 11.686 -0.3532 0.7070 0.3416 28289TIP3 OH249971 3.391 1.128 11.832 -0.3192 0.0847 0.0126 28289TIP3 H149972 3.359 1.102 11.918 -1.4133 0.5089 -0.2609 28289TIP3 H249973 3.429 1.048 11.796 -1.0068 -0.4153 0.3785 28290TIP3 OH249974 10.329 10.371 10.435 -0.2461 0.2300 -0.8178 28290TIP3 H149975 10.247 10.323 10.443 -0.3837 0.0380 -2.9454 28290TIP3 H249976 10.364 10.345 10.350 1.2744 1.4708 -0.6167 28291TIP3 OH249977 8.182 11.358 10.991 -0.0164 -0.0620 -0.0876 28291TIP3 H149978 8.118 11.422 10.960 -1.8618 -1.0550 1.5026 28291TIP3 H249979 8.223 11.399 11.067 0.0056 -0.1177 -0.0692 28292TIP3 OH249980 11.445 2.366 1.389 0.4838 0.2761 -0.3402 28292TIP3 H149981 11.350 2.379 1.397 0.4875 2.1623 -2.3582 28292TIP3 H249982 11.454 2.274 1.363 -0.7864 0.0592 -0.0995 28293TIP3 OH249983 1.791 2.048 13.304 -0.1934 -0.0275 0.3818 28293TIP3 H149984 1.782 2.068 13.211 0.5215 -0.5732 0.1827 28293TIP3 H249985 1.879 2.009 13.311 -0.0378 0.4814 1.3612 28294TIP3 OH249986 6.228 11.741 12.590 0.5838 0.7195 -0.2876 28294TIP3 H149987 6.184 11.750 12.506 1.3519 1.6907 -0.5959 28294TIP3 H249988 6.209 11.651 12.617 -3.5309 1.7076 0.7069 28295TIP3 OH249989 6.899 11.731 8.469 -0.1929 0.0384 -0.1609 28295TIP3 H149990 6.871 11.640 8.480 0.8136 -0.2011 0.6410 28295TIP3 H249991 6.835 11.769 8.409 -1.1049 -0.9714 0.1306 28296TIP3 OH249992 3.459 12.213 12.688 -0.0289 0.6623 -0.1725 28296TIP3 H149993 3.453 12.135 12.744 -0.6722 1.2484 0.6021 28296TIP3 H249994 3.546 12.208 12.650 0.7618 0.6449 1.5232 28297TIP3 OH249995 11.781 3.088 13.869 0.4067 0.3923 0.6554 28297TIP3 H149996 11.743 3.049 13.789 1.4308 0.6823 0.0085 28297TIP3 H249997 11.714 3.150 13.899 0.2674 0.7591 -0.3509 28298TIP3 OH249998 7.338 12.080 5.067 0.4516 -0.3395 0.4594 28298TIP3 H149999 7.332 12.172 5.092 1.8067 -0.7853 2.7180 28298TIP3 H250000 7.432 12.061 5.070 0.1808 -1.8358 0.1764 28299TIP3 OH250001 7.864 4.478 2.336 0.3165 -0.4921 0.1725 28299TIP3 H150002 7.935 4.531 2.370 -0.6383 -0.1817 1.7489 28299TIP3 H250003 7.907 4.396 2.309 1.6353 0.6238 -1.3445 28300TIP3 OH250004 6.459 6.791 2.791 -0.0237 -0.2164 0.2330 28300TIP3 H150005 6.401 6.853 2.746 1.1752 0.7181 -0.0670 28300TIP3 H250006 6.460 6.822 2.882 1.4309 0.9185 -0.1306 28301TIP3 OH250007 5.230 1.199 5.071 -0.2242 0.4126 -0.9622 28301TIP3 H150008 5.246 1.160 5.157 -1.2394 -0.1923 -1.0349 28301TIP3 H250009 5.316 1.198 5.029 0.2910 0.7459 0.0492 28302TIP3 OH250010 7.474 10.285 11.355 -0.7968 0.7379 0.3489 28302TIP3 H150011 7.407 10.324 11.412 -0.7044 0.6594 0.5126 28302TIP3 H250012 7.530 10.236 11.415 -1.5758 -0.5970 0.0093 28303TIP3 OH250013 2.612 0.238 13.614 0.6158 -0.8575 0.5520 28303TIP3 H150014 2.648 0.208 13.530 -0.5815 0.2338 -0.3959 28303TIP3 H250015 2.641 0.329 13.621 -0.6331 -0.4401 0.5063 28304TIP3 OH250016 6.085 5.234 9.980 0.1883 0.2682 -0.0452 28304TIP3 H150017 6.087 5.313 9.925 -2.0746 0.3189 -0.1725 28304TIP3 H250018 6.118 5.164 9.924 0.2084 0.7587 -0.6568 28305TIP3 OH250019 6.880 1.034 1.968 0.1060 0.3521 0.1902 28305TIP3 H150020 6.786 1.021 1.986 0.1441 -1.1560 -0.4756 28305TIP3 H250021 6.882 1.095 1.895 -0.4760 -1.0659 -1.0567 28306TIP3 OH250022 0.743 9.635 12.866 0.0493 0.3127 -0.3071 28306TIP3 H150023 0.801 9.689 12.812 0.9613 -0.3403 -0.0112 28306TIP3 H250024 0.783 9.637 12.953 -2.1653 2.5167 0.7742 28307TIP3 OH250025 9.021 6.973 10.104 0.0276 -0.5435 -0.9023 28307TIP3 H150026 9.082 6.943 10.036 1.6415 0.6081 -0.0283 28307TIP3 H250027 9.073 6.973 10.185 -1.5549 -0.8931 0.1548 28308TIP3 OH250028 0.804 4.458 12.633 -0.1001 0.4674 0.3209 28308TIP3 H150029 0.728 4.411 12.667 -0.0149 0.9910 1.2465 28308TIP3 H250030 0.787 4.464 12.539 -0.2825 -1.0836 0.2257 28309TIP3 OH250031 9.764 11.720 13.258 -0.5239 -0.1546 -0.1803 28309TIP3 H150032 9.753 11.713 13.163 -1.3116 1.9236 -0.2720 28309TIP3 H250033 9.859 11.719 13.270 -0.4131 -0.3214 -0.9802 28310TIP3 OH250034 3.822 8.370 4.287 -0.2232 0.3317 0.1683 28310TIP3 H150035 3.874 8.306 4.335 0.2386 -1.1034 -2.0739 28310TIP3 H250036 3.748 8.390 4.344 0.5372 -0.8837 1.6358 28311TIP3 OH250037 12.247 1.647 0.445 0.1327 0.8236 0.8385 28311TIP3 H150038 0.068 1.693 0.431 0.6082 -0.5347 -1.3019 28311TIP3 H250039 12.260 1.561 0.405 -1.3103 -0.5818 3.1449 28312TIP3 OH250040 5.809 9.129 2.269 0.4290 0.3804 -0.2001 28312TIP3 H150041 5.901 9.141 2.245 0.5823 0.4961 0.4158 28312TIP3 H250042 5.766 9.211 2.245 0.9520 1.2338 1.5867 28313TIP3 OH250043 0.810 7.402 12.818 0.0868 0.2198 -0.4280 28313TIP3 H150044 0.858 7.358 12.747 -1.3225 -0.6887 -0.8429 28313TIP3 H250045 0.753 7.335 12.854 -1.1151 1.3551 -0.1556 28314TIP3 OH250046 2.450 7.923 14.173 0.9058 -0.1335 0.0769 28314TIP3 H150047 2.408 7.840 14.193 2.3779 -0.7645 0.7064 28314TIP3 H250048 2.502 7.904 14.094 0.5574 0.4499 -0.3036 28315TIP3 OH250049 7.525 3.143 11.512 -0.1887 -0.6978 0.2623 28315TIP3 H150050 7.561 3.143 11.424 -0.6830 -1.5213 0.0456 28315TIP3 H250051 7.562 3.221 11.554 -1.7964 1.0778 -1.4177 28316TIP3 OH250052 10.351 2.726 3.516 -0.3365 -0.2331 0.2165 28316TIP3 H150053 10.304 2.783 3.577 -1.9088 -1.0254 -0.1977 28316TIP3 H250054 10.282 2.689 3.460 0.8817 -0.8696 -0.9113 28317TIP3 OH250055 4.782 7.891 12.978 0.4306 -0.5667 0.0310 28317TIP3 H150056 4.733 7.822 13.021 -1.3754 0.5078 -0.1753 28317TIP3 H250057 4.755 7.886 12.886 0.4580 0.2384 -0.0289 28318TIP3 OH250058 8.339 6.954 11.387 -0.2416 -0.0675 -0.1893 28318TIP3 H150059 8.276 6.941 11.316 -0.1213 -0.4320 -0.2320 28318TIP3 H250060 8.285 6.963 11.465 -0.3680 0.1171 -0.2979 28319TIP3 OH250061 2.037 6.505 10.997 -0.0715 -0.6652 -0.7472 28319TIP3 H150062 2.002 6.430 11.045 0.1980 -1.1671 -1.3093 28319TIP3 H250063 2.082 6.557 11.062 -0.0944 -1.0996 -0.3795 28320TIP3 OH250064 1.288 4.590 1.700 0.1119 0.9052 0.7318 28320TIP3 H150065 1.363 4.542 1.665 -0.0110 1.9487 -1.0595 28320TIP3 H250066 1.325 4.643 1.771 1.0590 1.3134 -0.0504 28321TIP3 OH250067 1.528 3.335 10.214 0.2028 0.3141 -0.0264 28321TIP3 H150068 1.578 3.412 10.188 -2.3516 1.4275 -2.0017 28321TIP3 H250069 1.484 3.362 10.295 1.1826 -0.0087 0.6466 28322TIP3 OH250070 5.571 10.302 4.786 -0.2771 -0.3034 -0.5785 28322TIP3 H150071 5.580 10.330 4.876 -0.7308 -0.8701 -0.3516 28322TIP3 H250072 5.646 10.341 4.741 0.4516 -0.7466 0.2240 28323TIP3 OH250073 10.503 0.978 9.172 -0.1830 -0.2750 -0.3336 28323TIP3 H150074 10.412 1.007 9.170 -0.3099 -0.3639 1.6724 28323TIP3 H250075 10.523 0.953 9.082 -1.2122 2.4833 -1.4138 28324TIP3 OH250076 5.108 6.819 10.844 -0.0497 -0.3039 -0.3867 28324TIP3 H150077 5.036 6.839 10.905 -0.7338 1.5377 -1.7152 28324TIP3 H250078 5.170 6.891 10.856 0.8655 -1.0887 -0.3310 28325TIP3 OH250079 4.087 7.717 1.346 -0.3079 -0.4364 0.1107 28325TIP3 H150080 4.010 7.695 1.398 -0.6662 -0.5716 -0.4780 28325TIP3 H250081 4.161 7.699 1.405 -0.7415 0.5953 1.0148 28326TIP3 OH250082 6.165 3.039 13.641 0.4564 0.0443 0.1931 28326TIP3 H150083 6.154 3.117 13.695 0.3697 -0.1393 0.4444 28326TIP3 H250084 6.076 3.007 13.627 0.2053 1.5939 -2.3429 28327TIP3 OH250085 10.749 4.277 2.711 -0.0975 -0.0457 -0.4456 28327TIP3 H150086 10.740 4.355 2.655 -0.2963 -1.0781 -1.8942 28327TIP3 H250087 10.658 4.249 2.726 0.0210 -0.8792 -1.2233 28328TIP3 OH250088 2.512 0.478 1.370 0.0273 -0.8625 0.1736 28328TIP3 H150089 2.479 0.430 1.294 -1.3106 -0.0973 0.2579 28328TIP3 H250090 2.607 0.477 1.359 -0.1182 -1.2964 -1.1837 28329TIP3 OH250091 2.263 8.195 9.592 0.3999 -0.0363 0.7503 28329TIP3 H150092 2.262 8.177 9.498 3.6183 1.2097 0.3423 28329TIP3 H250093 2.287 8.111 9.632 0.4154 -0.2466 0.3082 28330TIP3 OH250094 7.484 0.524 8.457 -0.0019 0.2608 -0.0885 28330TIP3 H150095 7.539 0.453 8.492 0.5901 0.0658 -1.3402 28330TIP3 H250096 7.514 0.602 8.504 0.7673 0.0094 -0.1334 28331TIP3 OH250097 2.434 2.193 9.335 -0.5122 -0.1064 0.0238 28331TIP3 H150098 2.481 2.190 9.252 0.5769 -0.0097 0.6146 28331TIP3 H250099 2.341 2.185 9.311 -0.1104 -2.3947 -1.0273 28332TIP3 OH250100 8.513 1.765 1.276 -0.5679 0.4811 -0.1995 28332TIP3 H150101 8.603 1.733 1.270 -0.7296 0.1594 -1.0082 28332TIP3 H250102 8.521 1.860 1.262 -0.5010 0.2638 -1.7333 28333TIP3 OH250103 4.330 4.792 9.067 -0.3342 -0.4234 -0.2241 28333TIP3 H150104 4.420 4.765 9.051 -0.5437 0.0288 -2.5134 28333TIP3 H250105 4.336 4.854 9.140 0.7995 -2.4131 1.5087 28334TIP3 OH250106 1.308 6.586 2.592 -0.1708 0.5071 -0.1022 28334TIP3 H150107 1.290 6.510 2.538 0.1436 0.0795 0.3825 28334TIP3 H250108 1.260 6.658 2.550 1.2279 0.5202 -1.8045 28335TIP3 OH250109 9.928 7.866 1.251 0.1287 0.6531 -0.0991 28335TIP3 H150110 9.931 7.947 1.301 -1.2451 -0.2978 1.6181 28335TIP3 H250111 9.835 7.843 1.248 0.6154 -1.7901 1.0763 28336TIP3 OH250112 9.219 6.836 13.700 -0.0724 -0.1487 -0.5249 28336TIP3 H150113 9.192 6.763 13.756 -0.4624 1.1424 1.0299 28336TIP3 H250114 9.302 6.808 13.663 -0.7248 -1.8210 -0.8276 28337TIP3 OH250115 11.584 8.019 0.535 -0.0954 0.4978 -0.3635 28337TIP3 H150116 11.626 8.053 0.614 1.0276 -0.0721 -0.6966 28337TIP3 H250117 11.527 8.091 0.505 1.5182 1.7658 -0.5398 28338TIP3 OH250118 0.560 6.272 9.752 0.5047 0.5086 -0.6209 28338TIP3 H150119 0.530 6.360 9.732 1.1178 0.6494 -0.9400 28338TIP3 H250120 0.649 6.268 9.717 -0.0033 -0.6932 -1.8751 28339TIP3 OH250121 7.594 4.758 4.430 0.1227 0.4714 -0.4624 28339TIP3 H150122 7.512 4.710 4.435 -0.7039 1.7053 -1.5040 28339TIP3 H250123 7.568 4.849 4.414 1.7005 0.8745 -0.9681 28340TIP3 OH250124 9.347 4.737 4.411 0.1346 1.1830 -0.5031 28340TIP3 H150125 9.312 4.738 4.322 0.7154 1.5156 -0.7309 28340TIP3 H250126 9.296 4.803 4.458 -0.0264 1.1578 -0.6412 28341TIP3 OH250127 3.228 2.333 0.139 0.1376 -0.9695 -0.2492 28341TIP3 H150128 3.201 2.314 0.229 0.3079 -0.0425 0.0008 28341TIP3 H250129 3.324 2.342 0.144 -0.0552 1.3310 -0.0888 28342TIP3 OH250130 5.182 5.927 0.306 -0.1703 0.1622 0.3760 28342TIP3 H150131 5.244 5.953 0.238 -1.1923 -0.5642 -0.8863 28342TIP3 H250132 5.180 5.832 0.301 0.2277 0.0493 1.9074 28343TIP3 OH250133 5.602 10.670 3.115 -0.3213 0.0075 1.2129 28343TIP3 H150134 5.551 10.717 3.181 -0.5531 -1.2266 1.9590 28343TIP3 H250135 5.590 10.578 3.137 1.0426 -0.3735 0.4922 28344TIP3 OH250136 6.683 4.631 13.537 -0.5146 0.0394 -0.1335 28344TIP3 H150137 6.659 4.541 13.560 0.1679 -0.5960 -1.7915 28344TIP3 H250138 6.742 4.622 13.463 -0.8268 1.8941 -0.6542 28345TIP3 OH250139 3.775 6.516 9.729 -0.1797 -0.1695 -0.4343 28345TIP3 H150140 3.845 6.478 9.782 1.8299 2.6222 -0.8519 28345TIP3 H250141 3.709 6.544 9.792 0.1958 -0.7176 0.2039 28346TIP3 OH250142 10.951 3.051 3.239 -0.0968 0.4200 0.1665 28346TIP3 H150143 10.900 2.971 3.251 -0.9272 1.0586 1.0769 28346TIP3 H250144 10.886 3.121 3.234 0.5071 0.8998 -2.5144 28347TIP3 OH250145 8.955 6.216 12.612 0.4004 -0.8602 0.0719 28347TIP3 H150146 8.946 6.311 12.606 -0.5658 -1.0013 -1.1913 28347TIP3 H250147 9.033 6.202 12.667 -0.2506 0.6241 1.4555 28348TIP3 OH250148 2.676 1.604 9.998 -0.2595 -0.6442 0.3870 28348TIP3 H150149 2.712 1.520 9.970 0.6425 0.2051 -1.0867 28348TIP3 H250150 2.701 1.666 9.930 0.4111 1.1643 2.1657 28349TIP3 OH250151 6.737 11.915 9.162 -0.0197 -0.0502 -0.0702 28349TIP3 H150152 6.800 11.845 9.146 -0.8951 -0.9413 0.2190 28349TIP3 H250153 6.665 11.896 9.101 -0.3714 0.4559 0.1848 28350TIP3 OH250154 1.634 3.518 10.497 0.0891 0.1820 -0.3040 28350TIP3 H150155 1.728 3.503 10.506 0.3250 0.5750 -1.8040 28350TIP3 H250156 1.597 3.489 10.580 1.2472 -2.4790 -0.5978 28351TIP3 OH250157 2.503 10.227 11.975 -0.8100 0.5617 0.3400 28351TIP3 H150158 2.590 10.266 11.962 -0.8406 0.1344 -1.4104 28351TIP3 H250159 2.517 10.133 11.963 -1.5887 0.5340 -0.4125 28352TIP3 OH250160 0.110 0.413 11.469 0.2029 0.1368 -0.0871 28352TIP3 H150161 0.177 0.457 11.520 -0.3350 1.2806 -0.3360 28352TIP3 H250162 0.037 0.402 11.530 -0.0095 0.4477 -0.2823 28353TIP3 OH250163 0.871 7.063 13.255 -0.2101 -0.4753 -0.7049 28353TIP3 H150164 0.819 6.990 13.290 0.2568 -1.4394 -1.9173 28353TIP3 H250165 0.827 7.142 13.288 -1.8750 -1.2613 -0.9028 28354TIP3 OH250166 12.051 4.562 11.832 0.4057 0.4000 -0.0097 28354TIP3 H150167 11.979 4.624 11.840 0.8006 0.8537 0.0466 28354TIP3 H250168 12.014 4.479 11.862 -0.4245 0.3721 -1.0437 28355TIP3 OH250169 3.597 1.553 2.475 0.4387 -0.1458 0.0873 28355TIP3 H150170 3.647 1.562 2.556 -0.2776 -1.2421 0.6687 28355TIP3 H250171 3.506 1.571 2.500 0.0493 -1.5645 -0.2181 28356TIP3 OH250172 0.814 7.624 4.422 0.4713 -0.0727 0.5420 28356TIP3 H150173 0.845 7.635 4.333 -1.4089 2.6151 0.0896 28356TIP3 H250174 0.763 7.542 4.420 -1.1069 0.8793 -1.4090 28357TIP3 OH250175 3.687 10.445 4.477 -0.2261 -0.5870 -0.1720 28357TIP3 H150176 3.671 10.535 4.450 -0.8837 -0.7825 -0.4388 28357TIP3 H250177 3.776 10.427 4.446 1.2706 1.0391 2.7465 28358TIP3 OH250178 12.045 1.428 2.656 0.4676 -0.2011 -0.9242 28358TIP3 H150179 11.966 1.482 2.664 1.2528 0.6596 2.4161 28358TIP3 H250180 12.012 1.338 2.647 -1.0023 -0.0172 1.6984 28359TIP3 OH250181 11.573 4.629 12.590 -0.3987 -0.1743 -0.6272 28359TIP3 H150182 11.609 4.665 12.510 1.1408 -0.8337 -0.2615 28359TIP3 H250183 11.494 4.582 12.562 0.6231 -1.1883 -1.9071 28360TIP3 OH250184 9.191 0.123 11.497 0.2807 0.1048 0.0135 28360TIP3 H150185 9.264 0.115 11.435 -0.6795 0.6325 -1.2448 28360TIP3 H250186 9.124 0.172 11.448 -1.5488 -1.7322 0.5489 28361TIP3 OH250187 2.296 10.143 3.950 0.6526 -1.0060 -0.3969 28361TIP3 H150188 2.206 10.166 3.971 1.4050 0.6919 1.2550 28361TIP3 H250189 2.315 10.066 4.004 1.1722 0.6575 1.9537 28362TIP3 OH250190 9.158 1.475 11.395 -0.8035 0.2740 -0.2941 28362TIP3 H150191 9.192 1.565 11.399 -1.9234 0.6655 1.8246 28362TIP3 H250192 9.065 1.484 11.417 -0.8557 -1.4230 0.2982 28363TIP3 OH250193 9.625 0.680 13.278 0.3045 -0.2235 -0.3572 28363TIP3 H150194 9.611 0.689 13.183 1.0256 2.3223 -0.2982 28363TIP3 H250195 9.647 0.769 13.307 0.2821 -0.9859 2.1862 28364TIP3 OH250196 7.579 6.137 11.189 -0.1158 -0.0575 0.6474 28364TIP3 H150197 7.605 6.050 11.158 1.1257 -0.3442 2.2963 28364TIP3 H250198 7.523 6.120 11.265 -1.2283 0.6031 0.0003 28365TIP3 OH250199 3.351 11.831 9.715 0.2216 -0.4937 0.1391 28365TIP3 H150200 3.381 11.747 9.680 -0.6193 -1.3407 1.3336 28365TIP3 H250201 3.272 11.808 9.765 -0.3782 1.1110 -0.0094 28366TIP3 OH250202 9.756 3.588 12.665 -0.3808 -0.3292 0.4170 28366TIP3 H150203 9.795 3.504 12.690 -1.8320 -0.6825 1.6633 28366TIP3 H250204 9.730 3.628 12.749 -0.5864 0.9250 -0.2176 28367TIP3 OH250205 9.168 10.632 13.519 -0.1566 0.0924 -0.2129 28367TIP3 H150206 9.108 10.627 13.593 -0.1003 0.4579 -0.1390 28367TIP3 H250207 9.145 10.558 13.463 -3.0509 2.1318 -1.9677 28368TIP3 OH250208 8.309 2.404 11.631 0.0036 -0.1887 -0.4142 28368TIP3 H150209 8.394 2.438 11.603 1.0902 -0.5702 2.1510 28368TIP3 H250210 8.316 2.309 11.622 -0.2135 -0.2123 -0.3491 28369TIP3 OH250211 7.136 7.719 12.654 0.4787 0.0663 -0.3590 28369TIP3 H150212 7.177 7.806 12.665 0.1345 0.1120 0.5779 28369TIP3 H250213 7.179 7.664 12.719 0.4705 -0.3967 -0.7414 28370TIP3 OH250214 6.367 10.044 1.497 -0.1657 0.4004 0.2810 28370TIP3 H150215 6.364 10.128 1.451 0.1310 0.5904 0.6091 28370TIP3 H250216 6.355 10.066 1.589 1.8549 0.2910 0.6138 28371TIP3 OH250217 10.921 10.207 13.767 0.5631 0.1424 -0.0639 28371TIP3 H150218 10.958 10.119 13.777 -1.4231 -0.7247 0.1499 28371TIP3 H250219 10.834 10.192 13.730 -0.9169 1.8004 2.5024 28372TIP3 OH250220 1.018 5.297 0.046 0.0404 0.8099 0.1359 28372TIP3 H150221 1.110 5.279 0.066 -0.1972 -0.0575 0.5205 28372TIP3 H250222 0.995 5.372 0.100 -0.0123 -0.2009 1.5795 28373TIP3 OH250223 4.337 3.494 4.573 0.3931 -0.1447 -0.0325 28373TIP3 H150224 4.345 3.490 4.668 0.3407 2.3819 0.1431 28373TIP3 H250225 4.357 3.405 4.543 0.2513 -1.0266 2.3284 28374TIP3 OH250226 6.974 7.324 10.773 -0.3857 0.1603 0.2716 28374TIP3 H150227 6.974 7.259 10.843 2.3441 0.3166 0.5335 28374TIP3 H250228 7.066 7.332 10.747 -1.0833 1.3715 -2.1762 28375TIP3 OH250229 8.496 6.064 11.055 -0.3498 -0.2800 0.8761 28375TIP3 H150230 8.451 6.126 11.113 0.5686 1.2364 0.0397 28375TIP3 H250231 8.429 6.035 10.994 -0.4037 1.4779 0.0234 28376TIP3 OH250232 8.129 3.160 3.714 0.4398 0.8499 0.7847 28376TIP3 H150233 8.157 3.225 3.779 0.3401 -1.3794 3.1867 28376TIP3 H250234 8.060 3.110 3.757 0.0708 -0.4938 -1.2108 28377TIP3 OH250235 4.420 1.542 3.582 0.3730 -0.0951 -0.7924 28377TIP3 H150236 4.432 1.494 3.500 -2.6584 0.1619 -1.5135 28377TIP3 H250237 4.389 1.476 3.644 0.0632 0.2121 -0.6206 28378TIP3 OH250238 4.747 4.857 8.984 0.3467 0.0599 -0.2425 28378TIP3 H150239 4.731 4.949 9.005 -1.2128 -0.6770 2.0789 28378TIP3 H250240 4.829 4.836 9.030 -0.5738 -0.3068 1.2847 28379TIP3 OH250241 9.305 10.826 11.055 0.5523 0.3331 0.2244 28379TIP3 H150242 9.210 10.817 11.052 0.6162 -0.1744 -0.6664 28379TIP3 H250243 9.327 10.876 10.976 0.9826 0.8719 0.6758 28380TIP3 OH250244 7.493 0.697 12.806 0.3878 -0.1869 0.6584 28380TIP3 H150245 7.536 0.618 12.837 -0.4493 -0.0518 2.2869 28380TIP3 H250246 7.557 0.767 12.823 -0.1478 -0.0763 2.4466 28381TIP3 OH250247 7.157 5.476 13.957 0.4358 -0.8570 0.0455 28381TIP3 H150248 7.124 5.386 13.952 0.2517 -0.7812 -0.1603 28381TIP3 H250249 7.216 5.476 14.032 -0.4486 -0.8688 0.7668 28382TIP3 OH250250 6.914 10.475 4.998 -0.5293 0.0608 0.1313 28382TIP3 H150251 6.937 10.403 5.056 0.4769 0.0337 -0.2808 28382TIP3 H250252 6.898 10.549 5.056 3.6854 0.9807 0.4641 28383TIP3 OH250253 1.563 11.017 3.882 -0.1706 0.2482 0.7090 28383TIP3 H150254 1.612 11.056 3.954 2.5475 0.7333 -1.2405 28383TIP3 H250255 1.546 11.090 3.822 -1.5794 -0.2859 0.4208 28384TIP3 OH250256 1.456 9.857 13.974 0.4810 -0.4495 0.8386 28384TIP3 H150257 1.443 9.854 14.069 -0.6677 0.4361 0.7414 28384TIP3 H250258 1.367 9.867 13.939 0.8323 -1.3323 -0.3693 28385TIP3 OH250259 8.310 0.455 12.684 0.0793 -0.2344 -0.1260 28385TIP3 H150260 8.310 0.363 12.660 0.6767 -0.1638 -0.4170 28385TIP3 H250261 8.219 0.474 12.708 0.0753 -1.0622 0.5838 28386TIP3 OH250262 4.049 1.373 4.484 -0.0716 0.6962 0.1463 28386TIP3 H150263 4.018 1.302 4.541 1.5136 0.2073 0.4478 28386TIP3 H250264 4.041 1.337 4.395 2.8761 -0.8571 0.3885 28387TIP3 OH250265 9.304 12.086 10.298 0.1093 0.2272 0.2046 28387TIP3 H150266 9.315 12.021 10.228 -1.1654 -1.7563 1.7141 28387TIP3 H250267 9.386 12.134 10.300 0.5319 -0.3192 -1.9839 28388TIP3 OH250268 8.144 2.766 2.624 0.4791 0.1855 0.6997 28388TIP3 H150269 8.048 2.762 2.620 0.5548 -1.2124 -1.3015 28388TIP3 H250270 8.165 2.859 2.618 -0.7368 0.4338 0.0589 28389TIP3 OH250271 10.103 3.820 12.693 -0.7064 -0.0711 -0.0675 28389TIP3 H150272 10.021 3.854 12.729 -0.0665 0.7081 0.7140 28389TIP3 H250273 10.110 3.861 12.607 -2.2445 -1.9353 -1.1504 28390TIP3 OH250274 8.807 10.459 11.410 -0.5605 0.2934 -0.2778 28390TIP3 H150275 8.837 10.467 11.501 2.0334 1.6500 -1.1672 28390TIP3 H250276 8.790 10.365 11.400 -0.2953 0.0208 1.4197 28391TIP3 OH250277 9.668 3.531 2.992 -0.0518 0.0540 -0.3734 28391TIP3 H150278 9.659 3.552 3.085 -0.3209 0.3822 -0.4712 28391TIP3 H250279 9.587 3.564 2.953 1.2790 2.5981 -1.1920 28392TIP3 OH250280 1.779 9.300 14.158 0.2357 0.4395 -0.2415 28392TIP3 H150281 1.847 9.233 14.168 0.6449 0.9341 0.3333 28392TIP3 H250282 1.699 9.250 14.140 0.0610 -0.3669 2.3868 28393TIP3 OH250283 10.890 0.840 10.974 -0.0023 -0.2746 0.0508 28393TIP3 H150284 10.920 0.757 11.011 -2.1419 -0.3178 1.8656 28393TIP3 H250285 10.942 0.906 11.019 -0.8751 -0.4609 1.3581 28394TIP3 OH250286 3.264 8.136 1.545 -0.4052 0.0149 -0.3084 28394TIP3 H150287 3.181 8.165 1.582 0.6032 0.3129 1.9328 28394TIP3 H250288 3.277 8.192 1.468 -2.9230 -1.0716 -1.6414 28395TIP3 OH250289 0.245 9.423 2.155 -0.2867 0.1448 0.4061 28395TIP3 H150290 0.277 9.485 2.089 -2.2204 0.1120 -0.6355 28395TIP3 H250291 0.270 9.337 2.121 -1.8955 0.0824 -0.6962 28396TIP3 OH250292 3.853 0.555 13.254 -0.3589 -0.4208 0.5045 28396TIP3 H150293 3.777 0.530 13.202 0.4715 0.7399 -1.3902 28396TIP3 H250294 3.844 0.650 13.265 0.8029 -0.2603 0.2182 28397TIP3 OH250295 1.249 1.163 11.879 0.5398 0.3542 0.3868 28397TIP3 H150296 1.220 1.205 11.960 0.9218 1.7176 -0.1704 28397TIP3 H250297 1.325 1.213 11.851 1.0315 -0.7277 -0.3003 28398TIP3 OH250298 4.228 1.825 1.750 -0.0175 -0.3858 0.1757 28398TIP3 H150299 4.207 1.750 1.695 -0.0935 -0.6674 0.5803 28398TIP3 H250300 4.323 1.821 1.762 -0.1454 -1.0212 1.0437 28399TIP3 OH250301 6.947 10.711 1.499 -0.0710 -0.0771 -0.6513 28399TIP3 H150302 7.003 10.674 1.568 -1.7175 -0.8856 0.3179 28399TIP3 H250303 6.981 10.675 1.418 -0.7762 -2.7484 0.1531 28400TIP3 OH250304 6.149 9.062 9.722 -0.6718 -0.1817 0.5369 28400TIP3 H150305 6.120 9.138 9.671 -0.8708 -0.5027 0.1612 28400TIP3 H250306 6.123 9.081 9.812 2.7355 1.9914 1.2237 28401TIP3 OH250307 11.847 1.938 2.873 -0.0300 -0.5928 0.5842 28401TIP3 H150308 11.867 1.851 2.839 0.0660 -1.2528 2.2657 28401TIP3 H250309 11.932 1.973 2.900 -0.2146 -0.4383 0.9728 28402TIP3 OH250310 9.141 4.719 1.383 0.1625 0.2284 0.0854 28402TIP3 H150311 9.119 4.787 1.446 2.4092 1.1442 0.0025 28402TIP3 H250312 9.100 4.640 1.417 -1.2755 1.3160 0.9857 28403TIP3 OH250313 2.247 1.586 2.288 -0.1430 -0.5824 -0.0415 28403TIP3 H150314 2.283 1.641 2.218 1.5388 1.3428 2.1726 28403TIP3 H250315 2.322 1.534 2.318 -0.4976 -0.4707 1.1028 28404TIP3 OH250316 5.290 10.899 12.999 -0.4116 -0.4659 -0.6599 28404TIP3 H150317 5.202 10.935 13.009 -0.9692 -1.9442 0.0203 28404TIP3 H250318 5.276 10.809 12.969 0.8092 -1.1656 0.7435 28405TIP3 OH250319 6.657 9.479 11.143 0.1281 0.2787 -0.0884 28405TIP3 H150320 6.727 9.497 11.081 0.6126 0.7662 0.5835 28405TIP3 H250321 6.693 9.505 11.228 -1.0019 0.9292 0.2130 28406TIP3 OH250322 4.008 1.962 0.196 0.1447 0.1851 -0.2727 28406TIP3 H150323 4.036 1.950 0.105 -0.0946 2.8191 -0.7515 28406TIP3 H250324 4.072 2.022 0.234 -0.2461 -0.2004 1.0852 28407TIP3 OH250325 11.427 3.821 1.013 0.7119 0.5386 0.6511 28407TIP3 H150326 11.509 3.777 1.035 1.1415 -0.6015 -2.6365 28407TIP3 H250327 11.453 3.892 0.954 -0.6134 0.0056 -0.6559 28408TIP3 OH250328 3.942 9.889 1.245 0.5585 0.4098 -0.2920 28408TIP3 H150329 3.905 9.806 1.275 2.2105 -0.0499 0.5405 28408TIP3 H250330 3.890 9.911 1.168 -0.1931 -1.1714 -0.2760 28409TIP3 OH250331 10.752 2.089 1.266 0.4640 0.1831 0.3210 28409TIP3 H150332 10.658 2.083 1.248 0.8775 -0.2609 -1.9977 28409TIP3 H250333 10.757 2.141 1.347 -1.8300 -1.7148 1.8427 28410TIP3 OH250334 7.222 2.882 13.492 0.1298 0.9326 0.6640 28410TIP3 H150335 7.301 2.873 13.544 -0.3149 0.9483 1.3571 28410TIP3 H250336 7.204 2.976 13.490 -0.0685 0.8997 0.8185 28411TIP3 OH250337 3.784 2.061 3.448 -0.1437 0.0699 -0.4416 28411TIP3 H150338 3.754 1.970 3.455 1.2726 -0.2799 2.1668 28411TIP3 H250339 3.717 2.104 3.394 -1.3968 -2.2528 -0.8724 28412TIP3 OH250340 2.048 10.982 12.365 -0.1675 -0.5084 0.1045 28412TIP3 H150341 1.996 11.005 12.443 -2.0869 -0.3153 -1.1543 28412TIP3 H250342 2.125 11.038 12.371 -0.5446 -0.0785 1.5681 28413TIP3 OH250343 11.582 10.409 2.498 -0.6456 -0.0426 0.4782 28413TIP3 H150344 11.613 10.420 2.587 -1.4050 -3.7708 1.3690 28413TIP3 H250345 11.661 10.414 2.444 -0.0801 1.4940 1.3870 28414TIP3 OH250346 8.513 3.874 3.530 0.1780 0.3457 -0.2707 28414TIP3 H150347 8.544 3.934 3.598 0.4313 -1.2253 1.0726 28414TIP3 H250348 8.582 3.807 3.523 0.7029 1.0357 -2.9308 28415TIP3 OH250349 3.648 1.811 13.664 -0.0837 -0.2291 -0.6517 28415TIP3 H150350 3.674 1.764 13.585 -0.0807 -1.3123 -0.0186 28415TIP3 H250351 3.691 1.764 13.736 0.4553 1.1280 -0.0439 28416TIP3 OH250352 6.876 12.022 9.416 -0.0046 -0.0838 0.7051 28416TIP3 H150353 6.851 12.014 9.324 1.1018 -0.0384 0.3981 28416TIP3 H250354 6.796 12.053 9.459 -0.2782 0.7785 -0.3770 28417TIP3 OH250355 9.547 7.336 10.975 -0.1930 0.3924 0.3102 28417TIP3 H150356 9.569 7.395 10.903 2.5427 -0.8755 0.0116 28417TIP3 H250357 9.465 7.371 11.010 0.0786 2.9344 -1.3621 28418TIP3 OH250358 0.586 6.498 2.767 0.4440 0.3574 0.4654 28418TIP3 H150359 0.661 6.510 2.709 0.0147 -0.0846 -0.2034 28418TIP3 H250360 0.547 6.415 2.739 -1.3167 1.4148 -0.3813 28419TIP3 OH250361 6.691 2.399 12.209 -0.0248 -0.6094 0.1944 28419TIP3 H150362 6.630 2.326 12.200 -0.3155 -0.5433 1.4830 28419TIP3 H250363 6.640 2.469 12.250 0.7625 -0.3592 0.7736 28420TIP3 OH250364 0.238 1.010 1.352 0.5324 0.2883 0.6330 28420TIP3 H150365 0.258 0.917 1.345 3.4936 0.8388 0.1603 28420TIP3 H250366 0.255 1.045 1.264 -3.1404 0.9713 0.0334 28421TIP3 OH250367 3.980 8.046 9.781 0.2725 0.3751 0.9059 28421TIP3 H150368 3.961 7.956 9.808 0.9082 0.0569 0.3165 28421TIP3 H250369 4.067 8.064 9.816 0.2098 0.7094 0.8903 28422TIP3 OH250370 11.363 11.674 12.177 0.5047 0.0937 -0.1284 28422TIP3 H150371 11.434 11.635 12.125 -0.1266 1.2623 -1.9698 28422TIP3 H250372 11.351 11.761 12.139 -1.8629 -0.0511 0.1733 28423TIP3 OH250373 3.673 4.226 2.137 -0.2406 0.5294 0.6868 28423TIP3 H150374 3.693 4.276 2.216 -0.0939 2.7130 -0.6319 28423TIP3 H250375 3.598 4.172 2.162 -1.3311 2.4421 1.9016 28424TIP3 OH250376 8.671 7.732 0.813 0.0897 0.1154 -0.0211 28424TIP3 H150377 8.651 7.816 0.771 -1.6486 0.2518 0.9825 28424TIP3 H250378 8.614 7.669 0.769 0.4406 -0.2992 0.1110 28425TIP3 OH250379 0.523 0.184 13.970 0.3682 0.3744 -0.6886 28425TIP3 H150380 0.586 0.204 13.901 -0.7874 0.3786 -1.7711 28425TIP3 H250381 0.463 0.259 13.970 0.2309 0.2756 0.1946 28426TIP3 OH250382 9.386 3.436 11.954 -0.0588 -0.2362 0.1608 28426TIP3 H150383 9.323 3.378 11.912 -0.9177 1.5590 -1.1632 28426TIP3 H250384 9.376 3.419 12.048 -1.4711 -1.0368 -0.1048 28427TIP3 OH250385 7.488 9.116 9.058 0.1063 0.4273 -0.8565 28427TIP3 H150386 7.490 9.198 9.009 -2.2941 -0.0017 -1.7882 28427TIP3 H250387 7.401 9.112 9.096 0.3626 -1.4307 -0.3550 28428TIP3 OH250388 12.206 2.160 11.860 0.8921 0.5315 0.1731 28428TIP3 H150389 12.208 2.091 11.793 0.5179 -0.2962 0.9864 28428TIP3 H250390 12.223 2.241 11.812 3.8369 -0.3635 -0.4819 28429TIP3 OH250391 6.114 4.142 0.858 0.1992 0.6079 0.1738 28429TIP3 H150392 6.079 4.155 0.770 0.0887 -0.7581 -0.0006 28429TIP3 H250393 6.038 4.120 0.912 0.6490 -2.1175 -0.1584 28430TIP3 OH250394 4.758 0.116 4.586 0.0078 0.2012 0.3450 28430TIP3 H150395 4.774 0.075 4.501 3.5594 -0.2620 1.0827 28430TIP3 H250396 4.845 0.141 4.618 -1.2617 1.1572 3.4784 28431TIP3 OH250397 2.011 6.849 13.613 -0.2342 0.5017 0.0655 28431TIP3 H150398 1.974 6.840 13.701 2.1383 -0.4462 1.0446 28431TIP3 H250399 2.008 6.760 13.577 -0.8082 0.8102 -0.6682 28432TIP3 OH250400 12.233 4.645 2.365 -0.1698 -0.3238 -0.6474 28432TIP3 H150401 12.227 4.735 2.397 0.5910 -0.0547 -1.2455 28432TIP3 H250402 0.064 4.633 2.342 -0.0994 -1.4924 0.0885 28433TIP3 OH250403 2.312 0.919 12.420 -0.7276 -0.1401 -0.4162 28433TIP3 H150404 2.279 0.956 12.339 -0.4816 -0.8150 -0.8383 28433TIP3 H250405 2.242 0.861 12.451 -0.2404 -1.0178 -0.9332 28434TIP3 OH250406 11.514 11.850 0.082 -0.1821 0.3187 0.0937 28434TIP3 H150407 11.454 11.914 0.045 0.2877 0.1148 -1.0616 28434TIP3 H250408 11.542 11.888 0.165 -0.9349 0.9838 0.0513 28435TIP3 OH250409 2.500 11.249 2.726 0.0680 -0.4729 -0.5736 28435TIP3 H150410 2.456 11.323 2.768 1.6691 -0.1032 0.5684 28435TIP3 H250411 2.466 11.172 2.772 -3.5383 -0.8376 -3.4479 28436TIP3 OH250412 11.195 0.509 13.490 -0.0282 0.0431 -0.5234 28436TIP3 H150413 11.225 0.450 13.421 -3.2068 -2.1982 -0.2065 28436TIP3 H250414 11.229 0.470 13.571 -1.8836 -1.3519 -0.3412 28437TIP3 OH250415 4.978 6.339 0.881 -0.0941 0.4921 0.4062 28437TIP3 H150416 5.014 6.371 0.798 0.9139 -0.8409 0.2929 28437TIP3 H250417 5.032 6.379 0.948 0.5636 -0.2093 0.3057 28438TIP3 OH250418 0.767 6.760 2.097 0.0646 0.1264 0.2464 28438TIP3 H150419 0.736 6.724 2.180 -0.2816 3.2836 1.6044 28438TIP3 H250420 0.692 6.752 2.038 -1.0529 1.3157 1.4356 28439TIP3 OH250421 9.091 4.616 3.697 0.5625 0.0085 0.1605 28439TIP3 H150422 9.003 4.631 3.664 0.8100 0.4118 -0.3194 28439TIP3 H250423 9.119 4.533 3.657 0.5585 0.0907 -0.0139 28440TIP3 OH250424 2.330 3.477 0.194 -0.4366 -0.5691 -0.2511 28440TIP3 H150425 2.365 3.431 0.270 -0.4510 -0.5414 -0.2277 28440TIP3 H250426 2.396 3.544 0.175 0.5083 -1.7770 -1.4253 28441TIP3 OH250427 9.518 0.282 3.083 -0.0641 0.7732 0.4976 28441TIP3 H150428 9.456 0.230 3.031 0.9366 0.7258 -0.7008 28441TIP3 H250429 9.601 0.276 3.035 0.4899 2.1197 1.2214 28442TIP3 OH250430 6.608 7.686 11.037 0.7929 -0.4408 0.7336 28442TIP3 H150431 6.531 7.680 10.980 -0.3602 2.9105 1.6864 28442TIP3 H250432 6.668 7.619 11.004 -2.2699 -2.8825 -0.3895 28443TIP3 OH250433 1.134 0.898 2.915 -0.2107 -0.5648 -0.3787 28443TIP3 H150434 1.202 0.841 2.879 -0.9001 -3.6417 2.5761 28443TIP3 H250435 1.138 0.883 3.010 -2.5571 2.0124 0.2675 28444TIP3 OH250436 3.179 4.782 11.783 -0.2743 0.5444 0.5920 28444TIP3 H150437 3.239 4.765 11.855 1.6242 -1.7626 -1.3520 28444TIP3 H250438 3.203 4.870 11.752 -0.0172 0.8856 1.7282 28445TIP3 OH250439 2.937 4.235 12.059 -0.5387 0.3542 -0.6250 28445TIP3 H150440 2.852 4.272 12.083 -0.4866 0.2867 -0.3408 28445TIP3 H250441 2.916 4.160 12.004 -0.6511 0.6238 -0.9556 28446TIP3 OH250442 9.406 2.834 12.394 0.6797 0.2687 0.1537 28446TIP3 H150443 9.441 2.919 12.367 0.9842 0.3698 0.8632 28446TIP3 H250444 9.331 2.820 12.336 0.6215 1.0222 0.0357 28447TIP3 OH250445 3.644 11.114 0.252 -0.0331 0.1233 -0.5524 28447TIP3 H150446 3.714 11.146 0.194 0.9010 1.9041 1.4341 28447TIP3 H250447 3.687 11.101 0.336 -1.8338 -0.0523 0.3826 28448TIP3 OH250448 4.440 9.018 9.566 -0.0349 0.2110 0.3020 28448TIP3 H150449 4.425 9.111 9.580 -0.9395 -0.0946 1.5471 28448TIP3 H250450 4.355 8.984 9.537 -0.0117 -0.4014 0.9228 28449TIP3 OH250451 6.359 11.310 2.059 0.1349 0.0997 0.2409 28449TIP3 H150452 6.416 11.295 1.984 -1.0859 0.2209 -0.7398 28449TIP3 H250453 6.415 11.356 2.123 1.1001 0.2786 -0.7051 28450TIP3 OH250454 4.995 7.264 13.847 0.1548 -0.0401 -0.3901 28450TIP3 H150455 4.923 7.217 13.889 -1.2062 -0.8075 -3.3758 28450TIP3 H250456 4.977 7.357 13.864 -0.5280 -0.2960 0.3454 28451TIP3 OH250457 9.360 5.455 13.070 -1.0591 0.0933 0.3944 28451TIP3 H150458 9.276 5.497 13.088 -2.0853 -2.0073 0.7302 28451TIP3 H250459 9.343 5.399 12.994 1.1952 2.8501 -2.4140 28452TIP3 OH250460 7.774 2.917 10.806 -0.1048 0.2085 -0.5532 28452TIP3 H150461 7.688 2.899 10.768 -0.0364 -0.7841 -0.2890 28452TIP3 H250462 7.761 2.994 10.861 -0.4937 0.8938 -1.5802 28453TIP3 OH250463 3.268 4.797 2.660 0.3511 -0.0765 0.0255 28453TIP3 H150464 3.320 4.853 2.602 1.3313 -0.4260 0.5440 28453TIP3 H250465 3.208 4.751 2.602 -0.9738 1.9928 -0.3641 28454TIP3 OH250466 3.697 8.945 3.877 0.0167 -0.4954 -0.6332 28454TIP3 H150467 3.674 9.011 3.811 2.2194 0.6998 -0.3036 28454TIP3 H250468 3.734 8.872 3.826 -0.6749 -0.6776 -0.8795 28455TIP3 OH250469 8.406 3.982 0.361 0.1028 -0.7263 0.2751 28455TIP3 H150470 8.388 4.071 0.331 0.8630 -0.5404 0.3629 28455TIP3 H250471 8.428 3.991 0.453 0.1295 -1.0114 0.2987 28456TIP3 OH250472 8.947 5.788 1.491 -0.3191 -0.1943 0.0118 28456TIP3 H150473 8.936 5.854 1.423 -1.0076 -2.2971 -2.0325 28456TIP3 H250474 9.025 5.738 1.464 1.4107 0.8976 2.5811 28457TIP3 OH250475 5.681 8.505 2.345 -0.6300 -0.7657 0.3310 28457TIP3 H150476 5.736 8.484 2.421 1.4225 -4.6358 -1.9120 28457TIP3 H250477 5.742 8.541 2.281 -2.1012 1.3263 0.0182 28458TIP3 OH250478 10.040 0.591 0.934 -0.5718 0.2254 0.2292 28458TIP3 H150479 9.988 0.671 0.926 -1.0401 -0.1444 -0.4979 28458TIP3 H250480 10.027 0.563 1.025 -0.2300 1.0857 0.5468 28459TIP3 OH250481 8.697 0.890 9.844 -0.0838 0.3686 0.4476 28459TIP3 H150482 8.741 0.834 9.907 -0.7777 0.0305 0.6436 28459TIP3 H250483 8.652 0.956 9.898 -0.6510 0.0988 0.3126 28460TIP3 OH250484 4.025 10.451 9.815 -0.0144 -0.4951 -0.2675 28460TIP3 H150485 4.067 10.456 9.729 1.7309 -0.0047 0.5730 28460TIP3 H250486 4.093 10.477 9.877 -2.0108 2.0263 1.0827 28461TIP3 OH250487 6.041 9.380 1.678 0.2101 0.2199 -0.4233 28461TIP3 H150488 6.136 9.367 1.680 0.5751 1.4297 -3.7467 28461TIP3 H250489 6.005 9.292 1.665 0.8338 -0.2535 0.8910 28462TIP3 OH250490 11.850 12.236 12.543 0.0973 0.3603 -0.1217 28462TIP3 H150491 11.839 12.144 12.519 -0.5119 0.3518 0.1730 28462TIP3 H250492 11.792 12.249 12.617 1.2789 0.6206 0.7940 28463TIP3 OH250493 10.627 3.975 11.167 0.8199 0.4578 0.0086 28463TIP3 H150494 10.587 3.918 11.233 0.9649 0.5218 0.1527 28463TIP3 H250495 10.718 3.946 11.163 0.7565 0.2948 -0.3382 28464TIP3 OH250496 5.350 6.680 11.937 0.6905 -0.3889 0.1694 28464TIP3 H150497 5.337 6.628 12.016 1.0032 -0.7044 0.0126 28464TIP3 H250498 5.306 6.763 11.956 0.0934 -0.7445 0.3758 28465TIP3 OH250499 6.507 8.461 2.343 -0.2272 0.2489 -0.1308 28465TIP3 H150500 6.488 8.450 2.250 -0.0780 0.1035 -0.1436 28465TIP3 H250501 6.597 8.430 2.353 1.0867 3.4835 -0.6027 28466TIP3 OH250502 10.886 0.036 5.685 -1.0510 0.6108 0.2160 28466TIP3 H150503 10.842 0.034 5.770 -1.3098 1.1449 0.1003 28466TIP3 H250504 10.875 12.209 5.650 0.5161 -0.1316 1.4609 28467TIP3 OH250505 7.815 10.155 12.271 -0.3248 -0.5674 -0.1109 28467TIP3 H150506 7.774 10.080 12.227 0.7063 -0.2837 -1.5988 28467TIP3 H250507 7.854 10.117 12.350 -1.7851 -1.1651 0.3761 28468TIP3 OH250508 5.570 1.659 3.510 0.4754 -0.2211 -0.3530 28468TIP3 H150509 5.514 1.605 3.454 1.0899 -1.6422 0.3627 28468TIP3 H250510 5.651 1.669 3.460 0.9196 -1.2538 0.1362 28469TIP3 OH250511 11.970 4.618 13.543 0.2748 0.1599 -0.6698 28469TIP3 H150512 11.946 4.644 13.631 -0.9704 1.7279 -1.4243 28469TIP3 H250513 12.065 4.609 13.545 0.2988 0.6117 0.7006 28470TIP3 OH250514 0.966 8.346 11.391 -0.0403 0.4848 0.7855 28470TIP3 H150515 0.896 8.411 11.396 -0.2043 0.5984 -1.6357 28470TIP3 H250516 0.932 8.270 11.438 -1.6149 0.7077 0.0714 28471TIP3 OH250517 4.017 11.488 4.552 -0.1702 -0.2550 -0.0904 28471TIP3 H150518 3.954 11.560 4.556 0.2207 0.0761 0.0622 28471TIP3 H250519 3.990 11.437 4.476 -0.0067 0.4486 -0.6223 28472TIP3 OH250520 8.129 8.025 1.033 0.1943 0.1725 0.4250 28472TIP3 H150521 8.078 7.952 1.068 1.2105 -0.9892 -0.4310 28472TIP3 H250522 8.077 8.103 1.053 -1.1134 -0.8157 0.9983 28473TIP3 OH250523 2.156 2.889 1.604 0.2101 0.3536 -0.7219 28473TIP3 H150524 2.174 2.819 1.667 -0.0055 0.0451 -1.0043 28473TIP3 H250525 2.228 2.951 1.616 -1.0758 1.5558 1.6081 28474TIP3 OH250526 6.195 4.242 10.964 0.2217 -0.0052 0.2915 28474TIP3 H150527 6.155 4.158 10.983 2.2510 -1.5934 -1.8356 28474TIP3 H250528 6.247 4.263 11.042 1.5223 -1.9503 0.0113 28475TIP3 OH250529 0.885 2.409 9.710 -0.1109 0.0558 0.3703 28475TIP3 H150530 0.947 2.382 9.778 0.1560 0.7866 0.4270 28475TIP3 H250531 0.800 2.408 9.753 0.0350 0.3392 0.6693 28476TIP3 OH250532 7.776 11.968 9.969 -0.5504 0.3953 -0.2023 28476TIP3 H150533 7.806 12.048 10.010 -0.2119 0.9036 -1.3970 28476TIP3 H250534 7.726 11.997 9.893 1.1945 -0.4975 -1.7829 28477TIP3 OH250535 9.205 3.741 0.519 -0.3748 0.1897 0.4414 28477TIP3 H150536 9.132 3.701 0.567 0.5481 -1.8090 0.2361 28477TIP3 H250537 9.234 3.813 0.576 -0.6180 -0.8468 1.9310 28478TIP3 OH250538 1.471 7.748 2.584 -0.5749 -0.8884 0.3041 28478TIP3 H150539 1.495 7.767 2.493 -0.9948 -1.2852 0.1029 28478TIP3 H250540 1.540 7.690 2.615 0.8780 1.0825 1.0145 28479TIP3 OH250541 1.526 1.301 13.725 0.5293 0.3581 0.4553 28479TIP3 H150542 1.583 1.377 13.731 0.2574 0.6057 -0.0247 28479TIP3 H250543 1.457 1.317 13.789 1.7016 -0.5788 2.0298 28480TIP3 OH250544 2.627 3.758 12.065 0.3570 0.2109 -0.3523 28480TIP3 H150545 2.551 3.801 12.025 1.1176 1.1895 -0.7587 28480TIP3 H250546 2.648 3.686 12.005 -0.8547 -0.7225 0.2808 28481TIP3 OH250547 7.736 9.107 0.517 -0.1079 -0.8792 -0.3506 28481TIP3 H150548 7.653 9.078 0.478 -0.5911 0.9393 -0.7689 28481TIP3 H250549 7.715 9.122 0.609 0.6385 -3.6161 0.3610 28482TIP3 OH250550 4.963 4.149 1.368 0.0694 -0.0603 -0.0079 28482TIP3 H150551 4.956 4.097 1.288 -1.0564 -0.4214 0.3066 28482TIP3 H250552 4.905 4.105 1.431 -0.5140 1.2605 0.4285 28483TIP3 OH250553 4.388 11.798 2.805 -0.3048 0.3350 -0.3731 28483TIP3 H150554 4.422 11.806 2.716 0.4767 -1.6855 -0.3249 28483TIP3 H250555 4.296 11.821 2.798 -0.5360 -0.8753 -1.9840 28484TIP3 OH250556 7.004 7.871 9.687 0.5276 -0.9962 0.3659 28484TIP3 H150557 7.010 7.805 9.618 0.9072 -0.1102 -0.4625 28484TIP3 H250558 7.007 7.820 9.769 -0.0999 -2.0668 -0.2524 28485TIP3 OH250559 3.064 4.051 0.293 -0.3766 0.0954 -0.0244 28485TIP3 H150560 3.052 3.982 0.358 -0.7962 0.1030 -0.0939 28485TIP3 H250561 3.113 4.010 0.223 0.4645 0.1992 0.4857 28486TIP3 OH250562 8.265 2.799 13.496 0.6925 -0.4989 -0.3855 28486TIP3 H150563 8.280 2.815 13.590 1.5805 -2.0516 -0.2221 28486TIP3 H250564 8.220 2.715 13.494 0.4350 -0.3391 -1.3456 28487TIP3 OH250565 5.796 4.490 9.506 0.2941 -0.1165 -0.0047 28487TIP3 H150566 5.854 4.484 9.582 0.2759 -1.1781 -0.0628 28487TIP3 H250567 5.838 4.435 9.439 -0.7857 -0.9430 -0.0275 28488TIP3 OH250568 10.444 2.958 11.109 0.6297 -0.2423 -0.3892 28488TIP3 H150569 10.535 2.931 11.100 1.3415 0.1553 3.6183 28488TIP3 H250570 10.448 3.047 11.144 -1.1154 -1.1110 2.3392 28489TIP3 OH250571 0.255 3.267 10.988 -0.0232 -0.3202 0.3888 28489TIP3 H150572 0.331 3.288 11.042 0.0800 2.9238 -0.7637 28489TIP3 H250573 0.287 3.206 10.922 1.7029 1.1723 -0.2203 28490TIP3 OH250574 10.906 1.592 5.694 0.1319 0.4945 -0.4796 28490TIP3 H150575 10.820 1.634 5.685 0.1104 0.5646 0.0193 28490TIP3 H250576 10.887 1.509 5.740 0.2147 0.0870 -1.1699 28491TIP3 OH250577 12.253 10.206 4.469 -0.1996 0.2816 -0.4342 28491TIP3 H150578 0.061 10.272 4.478 0.5170 -0.7602 3.5118 28491TIP3 H250579 12.206 10.209 4.552 -4.0814 -0.1191 -2.3916 28492TIP3 OH250580 8.761 9.821 10.335 0.4073 0.3023 -0.4744 28492TIP3 H150581 8.675 9.862 10.330 -0.5784 -1.1977 2.0992 28492TIP3 H250582 8.783 9.823 10.428 0.9853 -3.4176 -0.3846 28493TIP3 OH250583 10.547 6.498 9.990 0.4143 -0.3984 0.6091 28493TIP3 H150584 10.516 6.465 10.075 -1.3069 -0.8783 -0.1694 28493TIP3 H250585 10.517 6.589 9.988 0.0061 -0.5365 0.3153 28494TIP3 OH250586 3.915 0.092 9.801 0.0114 -0.7317 -0.6642 28494TIP3 H150587 3.922 0.121 9.710 1.0961 -0.0855 -0.3937 28494TIP3 H250588 3.918 12.258 9.796 1.7988 -0.6854 -1.2138 28495TIP3 OH250589 8.747 10.874 10.834 0.2367 -0.0436 0.7386 28495TIP3 H150590 8.756 10.945 10.770 -1.3835 -0.9739 -0.6030 28495TIP3 H250591 8.677 10.903 10.893 1.1771 0.4582 1.6405 28496TIP3 OH250592 5.190 4.533 1.237 -0.3752 0.3510 0.2514 28496TIP3 H150593 5.204 4.627 1.247 -1.4430 0.5527 0.0355 28496TIP3 H250594 5.183 4.499 1.326 -0.5882 0.5869 0.3267 28497TIP3 OH250595 4.136 11.583 11.045 -0.3780 0.0279 -0.1536 28497TIP3 H150596 4.045 11.605 11.026 -0.4386 0.3958 0.5636 28497TIP3 H250597 4.135 11.549 11.134 -0.0560 -1.4976 -0.6994 28498TIP3 OH250598 4.691 10.110 12.299 0.2875 0.0604 -0.2766 28498TIP3 H150599 4.656 10.189 12.257 1.9636 1.2083 0.3888 28498TIP3 H250600 4.696 10.046 12.228 -1.2102 0.4684 -0.8044 28499TIP3 OH250601 0.357 7.942 11.399 -0.6624 -0.5411 -0.1540 28499TIP3 H150602 0.436 7.970 11.351 -0.6806 -0.6886 -0.2697 28499TIP3 H250603 0.307 8.023 11.411 -0.3379 -0.3918 0.2088 28500TIP3 OH250604 2.709 10.699 3.530 0.5040 0.6563 -0.3006 28500TIP3 H150605 2.730 10.607 3.511 -1.0893 -0.1495 1.5426 28500TIP3 H250606 2.683 10.735 3.445 -0.0972 -0.9591 -0.8430 28501TIP3 OH250607 9.798 8.382 12.680 -0.2233 0.2007 0.0444 28501TIP3 H150608 9.726 8.344 12.631 -0.1271 0.0889 -0.0112 28501TIP3 H250609 9.848 8.307 12.712 0.4486 0.2776 -0.7850 28502TIP3 OH250610 5.562 8.675 1.225 -0.5751 0.4208 0.2892 28502TIP3 H150611 5.614 8.744 1.267 -0.4751 0.5549 -0.0485 28502TIP3 H250612 5.473 8.711 1.221 -0.6263 0.3257 0.5675 28503TIP3 OH250613 1.954 0.390 0.848 -0.1343 -0.3021 0.3568 28503TIP3 H150614 1.962 0.479 0.881 -0.4334 0.5376 -1.7340 28503TIP3 H250615 2.020 0.383 0.779 -0.5844 -1.4662 0.0154 28504TIP3 OH250616 6.157 6.703 4.099 -0.7908 0.5797 0.4462 28504TIP3 H150617 6.236 6.675 4.052 -1.3282 3.1906 -2.3577 28504TIP3 H250618 6.115 6.622 4.125 1.9131 -0.9389 0.4677 28505TIP3 OH250619 8.607 2.332 13.492 0.1497 0.1839 0.0330 28505TIP3 H150620 8.543 2.262 13.503 1.2002 -0.4956 2.3835 28505TIP3 H250621 8.670 2.297 13.429 -0.7672 0.1486 -0.9000 28506TIP3 OH250622 0.119 6.748 10.825 -0.0618 0.1483 -0.4353 28506TIP3 H150623 0.056 6.786 10.886 0.8679 0.3568 0.4230 28506TIP3 H250624 0.204 6.780 10.856 0.6667 -1.7925 -0.3044 28507TIP3 OH250625 8.305 0.865 13.428 -0.5037 -0.1118 -0.0649 28507TIP3 H150626 8.308 0.790 13.369 -1.3575 -1.6019 1.7121 28507TIP3 H250627 8.396 0.891 13.439 -0.0815 -1.6760 0.2592 28508TIP3 OH250628 6.901 8.145 12.636 0.2018 0.5055 -0.6348 28508TIP3 H150629 6.884 8.079 12.703 -2.8926 0.6071 -1.2018 28508TIP3 H250630 6.897 8.228 12.682 0.5047 0.4691 -0.5397 28509TIP3 OH250631 0.860 3.306 8.392 -0.5204 -0.7416 0.3164 28509TIP3 H150632 0.838 3.302 8.299 -0.3587 -0.3436 0.2570 28509TIP3 H250633 0.833 3.221 8.427 -2.0038 -0.3482 0.2191 28510TIP3 OH250634 0.498 7.042 13.044 0.1392 0.3365 -0.4181 28510TIP3 H150635 0.426 7.097 13.014 0.4669 1.3467 0.5912 28510TIP3 H250636 0.457 6.981 13.106 0.1929 1.0717 0.3430 28511TIP3 OH250637 10.285 1.028 2.813 -0.1656 0.2581 -0.8535 28511TIP3 H150638 10.353 0.988 2.868 -0.6162 1.8907 1.0177 28511TIP3 H250639 10.203 0.991 2.844 -0.2798 -0.6512 -2.1568 28512TIP3 OH250640 4.103 10.065 0.965 -0.0094 0.1376 0.5903 28512TIP3 H150641 4.009 10.076 0.952 0.1110 -0.7512 -1.4911 28512TIP3 H250642 4.126 9.990 0.910 1.7883 -0.1610 1.6724 28513TIP3 OH250643 0.983 9.484 3.228 -0.4578 0.1358 0.0442 28513TIP3 H150644 0.991 9.388 3.231 0.4396 0.2129 0.4405 28513TIP3 H250645 0.907 9.503 3.284 0.6797 -0.2106 1.7748 28514TIP3 OH250646 8.303 1.535 9.076 0.0995 -0.0648 -0.1252 28514TIP3 H150647 8.358 1.497 9.009 1.4958 1.3097 0.1862 28514TIP3 H250648 8.214 1.506 9.054 0.6613 -0.5192 -1.9065 28515TIP3 OH250649 11.370 2.340 2.177 -0.0025 0.3933 0.7798 28515TIP3 H150650 11.397 2.366 2.089 -1.9388 0.6653 0.2219 28515TIP3 H250651 11.343 2.421 2.219 -1.7252 -0.0841 0.6372 28516TIP3 OH250652 4.680 1.633 3.093 0.0083 -0.0188 0.2972 28516TIP3 H150653 4.699 1.670 3.180 -0.7651 -0.3061 0.6020 28516TIP3 H250654 4.668 1.709 3.037 2.0814 0.1822 0.0526 28517TIP3 OH250655 6.555 9.814 10.971 0.2456 0.0618 -0.2535 28517TIP3 H150656 6.538 9.723 10.946 -1.6102 0.6746 -1.3884 28517TIP3 H250657 6.580 9.857 10.889 0.6782 0.6869 0.1954 28518TIP3 OH250658 0.534 6.141 4.769 -0.6305 0.9362 -0.0962 28518TIP3 H150659 0.546 6.125 4.863 0.4712 -2.2438 -0.6705 28518TIP3 H250660 0.600 6.208 4.748 -0.4075 1.1663 1.2404 28519TIP3 OH250661 12.250 7.619 9.640 0.3073 0.2306 -0.0198 28519TIP3 H150662 12.193 7.556 9.596 0.2903 1.1089 -1.2869 28519TIP3 H250663 12.197 7.654 9.712 -0.5250 0.5612 -0.7856 28520TIP3 OH250664 1.432 1.809 9.772 0.3001 0.7566 0.6727 28520TIP3 H150665 1.491 1.734 9.782 -1.5244 -1.0838 -1.1546 28520TIP3 H250666 1.356 1.786 9.826 -1.4595 -0.1508 -2.0110 28521TIP3 OH250667 4.934 3.452 10.868 0.5253 0.1201 0.3276 28521TIP3 H150668 5.001 3.460 10.936 0.2114 0.0793 0.6424 28521TIP3 H250669 4.965 3.509 10.797 0.1410 1.2982 1.0756 28522TIP3 OH250670 5.402 9.450 2.821 -0.2937 0.3431 0.3745 28522TIP3 H150671 5.445 9.448 2.907 -1.5440 -1.6215 1.0227 28522TIP3 H250672 5.308 9.450 2.841 -0.6198 -1.1088 -0.9561 28523TIP3 OH250673 11.799 11.781 14.036 0.4168 0.3367 0.1291 28523TIP3 H150674 11.775 11.716 14.102 1.3430 1.3197 1.4743 28523TIP3 H250675 11.893 11.794 14.047 0.3165 1.6501 -0.3522 28524TIP3 OH250676 1.235 3.671 5.292 0.1287 -0.2932 0.2005 28524TIP3 H150677 1.151 3.644 5.328 0.9302 -1.9574 0.9203 28524TIP3 H250678 1.299 3.646 5.358 1.3243 -0.3467 -0.9360 28525TIP3 OH250679 10.145 10.558 4.076 0.5549 0.3337 0.2136 28525TIP3 H150680 10.240 10.546 4.066 0.0622 -3.3697 -2.4673 28525TIP3 H250681 10.117 10.596 3.993 -0.4344 0.0245 0.3940 28526TIP3 OH250682 5.760 4.677 10.642 0.5429 -0.0356 0.5588 28526TIP3 H150683 5.762 4.706 10.551 0.5053 -2.7881 -0.4034 28526TIP3 H250684 5.667 4.681 10.666 0.5719 0.8545 0.5766 28527TIP3 OH250685 3.236 4.181 9.879 -0.0911 -0.1886 0.3419 28527TIP3 H150686 3.250 4.247 9.947 0.2685 0.2707 -0.1776 28527TIP3 H250687 3.154 4.137 9.905 -0.1416 0.2184 0.8776 28528TIP3 OH250688 1.967 11.987 2.773 0.1584 -0.3631 -0.0301 28528TIP3 H150689 1.910 11.999 2.697 0.4823 -1.1305 -0.4048 28528TIP3 H250690 2.014 11.906 2.755 -0.7509 -1.3083 1.6274 28529TIP3 OH250691 4.110 4.731 3.120 -0.1297 0.4689 -0.4517 28529TIP3 H150692 4.138 4.725 3.029 1.1569 1.0589 -0.1161 28529TIP3 H250693 4.032 4.675 3.125 1.4211 -1.9034 -1.2360 28530TIP3 OH250694 11.905 2.302 5.596 -0.4290 -0.1321 -0.1265 28530TIP3 H150695 11.945 2.216 5.609 -1.5298 -0.3509 2.2910 28530TIP3 H250696 11.923 2.349 5.677 -1.6504 1.1719 -0.5828 28531TIP3 OH250697 6.564 12.066 11.765 0.2833 -0.3710 -0.0470 28531TIP3 H150698 6.507 12.122 11.712 1.6267 -0.2361 -1.4431 28531TIP3 H250699 6.608 12.126 11.825 0.4453 -0.1641 -0.3657 28532TIP3 OH250700 6.860 0.929 0.214 -0.2965 -0.1287 -0.7279 28532TIP3 H150701 6.952 0.906 0.227 -0.0124 1.3691 0.2805 28532TIP3 H250702 6.811 0.851 0.240 0.6370 -0.1764 1.0772 28533TIP3 OH250703 7.636 11.452 0.731 0.4042 -0.0767 -0.4868 28533TIP3 H150704 7.701 11.382 0.744 -0.1377 -0.7964 -1.4465 28533TIP3 H250705 7.636 11.467 0.636 -2.8435 -2.1782 -0.9911 28534TIP3 OH250706 2.245 7.219 13.348 0.3930 0.4267 0.2922 28534TIP3 H150707 2.156 7.194 13.325 0.1403 1.7599 -0.2777 28534TIP3 H250708 2.262 7.175 13.431 -0.3774 -0.7443 -0.1507 28535TIP3 OH250709 6.394 9.753 9.199 -0.0411 -0.1517 0.3350 28535TIP3 H150710 6.310 9.795 9.178 0.5234 1.7723 1.6230 28535TIP3 H250711 6.386 9.728 9.291 0.0988 -1.8272 -0.0802 28536TIP3 OH250712 7.002 3.420 3.406 -0.3122 0.3400 -0.4661 28536TIP3 H150713 7.014 3.338 3.454 2.7254 0.6135 -0.6157 28536TIP3 H250714 6.907 3.435 3.410 -0.9658 -2.9460 -0.1070 28537TIP3 OH250715 3.410 2.178 4.064 -0.2021 0.2439 0.0982 28537TIP3 H150716 3.494 2.224 4.059 -0.7608 1.1913 -1.5205 28537TIP3 H250717 3.419 2.106 4.001 -0.7499 0.6400 -0.4423 28538TIP3 OH250718 5.357 6.299 13.335 0.3871 -0.0638 0.7469 28538TIP3 H150719 5.350 6.240 13.260 0.6289 -0.7764 1.2683 28538TIP3 H250720 5.273 6.291 13.379 0.6560 -0.5428 1.1861 28539TIP3 OH250721 3.622 8.846 5.625 -0.1583 -0.0840 -1.0047 28539TIP3 H150722 3.534 8.858 5.588 0.3014 -0.3465 -2.2018 28539TIP3 H250723 3.637 8.752 5.619 -0.0838 -0.1463 -0.0817 28540TIP3 OH250724 10.096 1.220 9.741 0.9458 0.0841 -0.0289 28540TIP3 H150725 10.120 1.252 9.828 3.4774 -1.2470 -0.1488 28540TIP3 H250726 10.167 1.251 9.684 0.3207 -0.6726 -1.2604 28541TIP3 OH250727 10.932 5.032 3.889 0.0241 -0.3401 0.2805 28541TIP3 H150728 10.871 5.091 3.843 1.2269 0.1554 -0.7443 28541TIP3 H250729 10.926 5.058 3.981 -0.2691 0.6547 -0.0069 28542TIP3 OH250730 11.330 0.015 9.141 -0.0848 -0.1300 -0.2452 28542TIP3 H150731 11.398 12.210 9.124 1.2609 1.2590 -0.4636 28542TIP3 H250732 11.302 12.259 9.231 0.5988 -0.6921 -0.1285 28543TIP3 OH250733 10.489 5.112 9.767 0.3185 -0.4348 0.2233 28543TIP3 H150734 10.566 5.104 9.823 0.3704 -1.0863 0.0703 28543TIP3 H250735 10.506 5.051 9.695 0.2229 0.3396 -0.4690 28544TIP3 OH250736 7.347 5.287 12.267 0.3685 -0.2486 -0.2088 28544TIP3 H150737 7.314 5.293 12.357 -1.6224 0.8334 -0.9489 28544TIP3 H250738 7.356 5.378 12.239 0.7358 -0.5764 -1.1916 28545TIP3 OH250739 3.032 11.890 2.263 0.1021 -0.1329 0.5575 28545TIP3 H150740 3.050 11.803 2.228 -1.2530 -0.7029 1.1800 28545TIP3 H250741 2.937 11.901 2.250 0.5072 2.0289 -1.2172 28546TIP3 OH250742 9.502 11.052 4.477 0.5009 -0.0314 0.6425 28546TIP3 H150743 9.596 11.068 4.467 0.5522 0.3966 1.7673 28546TIP3 H250744 9.496 10.959 4.499 0.6157 -0.1661 0.1303 28547TIP3 OH250745 1.328 10.044 3.620 -0.1822 0.4328 -0.1391 28547TIP3 H150746 1.354 10.044 3.528 0.1402 -0.9412 -0.0714 28547TIP3 H250747 1.248 10.096 3.622 -0.1744 0.5126 -1.1816 28548TIP3 OH250748 6.989 12.028 2.458 -0.0832 -0.3443 0.1974 28548TIP3 H150749 7.055 12.088 2.493 -0.4654 0.4587 -0.4436 28548TIP3 H250750 6.916 12.033 2.519 -0.0634 -0.2553 0.2131 28549TIP3 OH250751 2.602 3.476 10.035 -0.0430 0.0697 0.1947 28549TIP3 H150752 2.539 3.541 10.063 -0.4487 0.0357 -0.6267 28549TIP3 H250753 2.623 3.427 10.115 -2.6565 -1.3104 0.1418 28550TIP3 OH250754 9.802 8.032 11.886 0.2032 -0.3079 -0.1199 28550TIP3 H150755 9.893 8.060 11.884 -0.6259 2.8498 -2.4280 28550TIP3 H250756 9.765 8.073 11.964 0.8221 -2.1718 1.2130 28551TIP3 OH250757 10.887 10.586 11.418 0.2099 0.3182 -0.3778 28551TIP3 H150758 10.815 10.589 11.356 0.4960 -2.0854 -0.9338 28551TIP3 H250759 10.846 10.565 11.502 0.0589 1.2538 -0.2070 28552TIP3 OH250760 11.585 2.042 12.401 -0.7800 0.0023 -0.2591 28552TIP3 H150761 11.603 2.117 12.459 -1.1007 0.5457 -0.8494 28552TIP3 H250762 11.489 2.040 12.394 -0.7095 0.7447 -1.7888 28553TIP3 OH250763 1.714 7.876 3.446 0.0990 0.0855 0.1799 28553TIP3 H150764 1.763 7.941 3.496 -0.3848 -0.2471 1.1128 28553TIP3 H250765 1.729 7.900 3.354 -0.0165 1.4680 0.4992 28554TIP3 OH250766 2.454 0.331 11.298 0.6147 0.0863 -0.5925 28554TIP3 H150767 2.360 0.320 11.285 0.3160 2.1698 -0.4940 28554TIP3 H250768 2.480 0.255 11.350 -0.8309 -0.9811 -1.3553 28555TIP3 OH250769 11.167 1.525 13.551 0.0158 0.6595 -0.3197 28555TIP3 H150770 11.169 1.610 13.596 -0.1306 0.7057 -0.4013 28555TIP3 H250771 11.160 1.461 13.622 2.1629 0.5882 -0.1200 28556TIP3 OH250772 8.896 9.576 12.486 0.0380 -0.7131 0.9063 28556TIP3 H150773 8.970 9.603 12.431 0.5162 -1.1149 1.3497 28556TIP3 H250774 8.843 9.522 12.428 1.2031 -2.2016 1.1735 28557TIP3 OH250775 7.760 10.140 11.886 0.3093 -0.1593 0.0357 28557TIP3 H150776 7.736 10.102 11.970 -1.1967 -1.2263 -0.8141 28557TIP3 H250777 7.700 10.213 11.873 -0.2563 -0.7232 -0.6077 28558TIP3 OH250778 3.445 1.258 9.612 -0.1763 0.0395 -0.0674 28558TIP3 H150779 3.357 1.252 9.650 -0.7311 -1.1626 -1.4217 28558TIP3 H250780 3.430 1.250 9.517 1.3840 -0.1255 -0.3225 28559TIP3 OH250781 8.722 0.749 1.421 -0.5399 0.0090 -0.2056 28559TIP3 H150782 8.760 0.737 1.334 -1.3084 1.0078 -0.7073 28559TIP3 H250783 8.635 0.786 1.404 -0.0052 2.0118 1.0190 28560TIP3 OH250784 11.575 8.699 10.935 -0.2019 0.4667 0.4833 28560TIP3 H150785 11.565 8.733 10.846 -0.0954 0.2862 0.4008 28560TIP3 H250786 11.625 8.618 10.924 0.8017 1.0245 0.8267 28561TIP3 OH250787 2.404 0.148 4.764 0.6715 -0.1199 0.5600 28561TIP3 H150788 2.464 0.113 4.698 -2.6052 -2.0955 -1.6689 28561TIP3 H250789 2.378 0.071 4.815 0.0373 0.7063 1.5124 28562TIP3 OH250790 2.055 0.065 1.599 0.5539 -0.5223 -0.1812 28562TIP3 H150791 2.010 0.091 1.679 0.9736 0.3025 -0.2002 28562TIP3 H250792 1.985 0.048 1.536 0.2154 -1.3426 0.4004 28563TIP3 OH250793 8.356 4.592 4.177 -0.3360 -0.0977 -0.0633 28563TIP3 H150794 8.409 4.529 4.128 -0.1248 -0.3554 0.4903 28563TIP3 H250795 8.386 4.678 4.147 2.0600 -0.1525 1.9076 28564TIP3 OH250796 1.253 0.654 1.724 0.5500 0.2383 -0.0089 28564TIP3 H150797 1.278 0.580 1.668 -1.2048 -0.8204 0.5098 28564TIP3 H250798 1.257 0.619 1.813 -1.8465 0.2246 0.1480 28565TIP3 OH250799 5.729 10.115 11.124 0.2547 -0.0403 -0.0854 28565TIP3 H150800 5.651 10.170 11.117 -0.4262 -0.9047 0.4633 28565TIP3 H250801 5.698 10.027 11.104 1.0523 -0.4223 0.3073 28566TIP3 OH250802 8.044 4.308 13.477 -0.0476 -0.4287 -0.4304 28566TIP3 H150803 8.138 4.292 13.492 -0.1606 1.2662 3.4009 28566TIP3 H250804 8.040 4.398 13.444 -0.3386 -0.7303 -1.2444 28567TIP3 OH250805 5.332 10.975 0.585 0.7302 0.2302 -0.0367 28567TIP3 H150806 5.313 10.893 0.630 0.9033 0.5439 0.6212 28567TIP3 H250807 5.299 10.962 0.496 0.3065 -0.3704 0.2040 28568TIP3 OH250808 10.473 3.245 12.920 -0.3998 0.3795 0.0607 28568TIP3 H150809 10.424 3.217 12.843 0.0171 -0.1584 -0.0116 28568TIP3 H250810 10.549 3.292 12.885 -0.2359 0.1766 0.1373 28569TIP3 OH250811 7.836 9.074 1.084 -0.0348 -0.1037 -0.6239 28569TIP3 H150812 7.849 8.996 1.139 0.1372 -0.3589 -1.0262 28569TIP3 H250813 7.798 9.139 1.144 -1.4659 -0.9219 -0.5763 28570TIP3 OH250814 10.863 12.076 0.985 -0.0419 0.0317 -0.0629 28570TIP3 H150815 10.805 12.055 1.058 0.5100 0.7779 0.6119 28570TIP3 H250816 10.853 12.003 0.924 -0.1319 -0.8598 0.9926 28571TIP3 OH250817 2.271 4.410 3.540 0.2430 0.1944 -0.7042 28571TIP3 H150818 2.188 4.437 3.579 0.2552 -1.8299 0.9177 28571TIP3 H250819 2.308 4.490 3.504 -1.4680 1.5226 0.3271 28572TIP3 OH250820 0.439 0.128 11.274 0.1453 0.1236 -0.0556 28572TIP3 H150821 0.489 0.051 11.300 -0.0142 -0.7450 -2.0784 28572TIP3 H250822 0.431 0.120 11.179 -0.5420 2.2558 -0.2360 28573TIP3 OH250823 11.383 5.661 0.420 -0.0544 -0.7862 -0.0563 28573TIP3 H150824 11.403 5.573 0.388 2.6194 0.1082 -1.1907 28573TIP3 H250825 11.328 5.700 0.352 2.3245 -0.2317 -1.7928 28574TIP3 OH250826 3.659 9.061 14.122 -0.2052 -0.3984 -0.0481 28574TIP3 H150827 3.654 8.986 14.063 3.0273 -0.7165 -0.1271 28574TIP3 H250828 3.618 9.031 14.203 -1.7806 -1.0878 -1.0556 28575TIP3 OH250829 8.323 3.156 13.194 -0.2193 -0.2118 0.2848 28575TIP3 H150830 8.261 3.130 13.262 0.2016 -0.3352 0.6233 28575TIP3 H250831 8.311 3.251 13.186 -1.5091 -0.4350 -0.7108 28576TIP3 OH250832 11.230 3.584 12.554 0.3451 0.4438 -0.4697 28576TIP3 H150833 11.202 3.656 12.497 0.4109 1.5084 0.8049 28576TIP3 H250834 11.189 3.507 12.515 -2.6057 1.6205 0.0282 28577TIP3 OH250835 11.803 6.391 12.714 -0.5167 0.2282 0.9013 28577TIP3 H150836 11.870 6.339 12.670 -0.2222 1.3981 -0.0962 28577TIP3 H250837 11.816 6.373 12.807 1.0094 0.2287 0.7137 28578TIP3 OH250838 2.942 8.521 2.963 0.4940 -0.5782 -0.0500 28578TIP3 H150839 2.867 8.578 2.978 -0.9867 -2.5903 0.5443 28578TIP3 H250840 2.976 8.548 2.878 -1.1385 0.1383 -0.5122 28579TIP3 OH250841 1.294 9.579 9.695 0.0250 0.4207 -0.0452 28579TIP3 H150842 1.214 9.629 9.704 0.8109 1.7668 -0.3152 28579TIP3 H250843 1.278 9.520 9.621 -0.9970 0.0608 0.4437 28580TIP3 OH250844 7.126 9.899 12.397 0.4248 -0.4472 0.3239 28580TIP3 H150845 7.219 9.915 12.378 0.3358 -0.2598 0.0458 28580TIP3 H250846 7.099 9.833 12.334 -0.0215 0.6032 -0.6017 28581TIP3 OH250847 1.796 1.412 0.584 -0.2654 0.3338 0.1669 28581TIP3 H150848 1.883 1.448 0.598 1.2874 -1.6214 -3.2004 28581TIP3 H250849 1.739 1.488 0.574 1.8451 1.8046 -1.3950 28582TIP3 OH250850 7.063 6.986 11.865 -0.2406 -0.1481 0.5047 28582TIP3 H150851 7.016 6.947 11.792 -0.7053 -1.5690 1.5171 28582TIP3 H250852 7.002 7.052 11.899 -1.6015 -1.9680 1.7991 28583TIP3 OH250853 1.414 7.950 11.580 0.5200 -0.2961 0.4301 28583TIP3 H150854 1.372 8.031 11.609 0.1595 -0.7362 1.1805 28583TIP3 H250855 1.459 7.917 11.658 0.5237 -0.8989 0.1807 28584TIP3 OH250856 11.800 0.169 1.410 -0.3613 -0.3390 0.0845 28584TIP3 H150857 11.831 0.254 1.378 -1.7496 -0.1369 -0.8215 28584TIP3 H250858 11.791 0.180 1.504 -0.8218 0.6263 -0.0622 28585TIP3 OH250859 2.099 2.547 0.227 0.5073 0.4539 -0.6729 28585TIP3 H150860 2.088 2.481 0.159 -1.5824 0.3063 -0.2800 28585TIP3 H250861 2.009 2.571 0.251 1.0711 -0.5424 3.0441 28586TIP3 OH250862 5.460 1.063 1.603 -0.1200 -0.1803 0.3446 28586TIP3 H150863 5.443 1.077 1.696 1.4131 -3.4375 1.2860 28586TIP3 H250864 5.376 1.034 1.567 -0.5847 0.5269 0.8470 28587TIP3 OH250865 6.170 1.024 5.910 -0.0960 0.3877 0.6289 28587TIP3 H150866 6.075 1.028 5.899 -0.1423 -0.9715 0.4326 28587TIP3 H250867 6.200 0.969 5.838 0.8687 0.9235 0.6106 28588TIP3 OH250868 10.691 1.813 1.722 -0.0210 0.1312 -0.0438 28588TIP3 H150869 10.644 1.897 1.717 1.7730 1.2712 1.1559 28588TIP3 H250870 10.722 1.798 1.633 0.5792 1.3427 -0.0631 28589TIP3 OH250871 11.908 6.175 9.532 -0.0259 0.4810 0.8599 28589TIP3 H150872 11.987 6.126 9.553 1.4512 1.9573 -0.8498 28589TIP3 H250873 11.876 6.208 9.616 0.8710 -0.5588 1.6342 28590TIP3 OH250874 0.448 1.276 0.826 0.0099 -0.2366 -0.0359 28590TIP3 H150875 0.393 1.198 0.821 -0.1560 -0.1251 0.0380 28590TIP3 H250876 0.508 1.259 0.898 -0.5716 0.0511 0.5292 28591TIP3 OH250877 9.785 2.122 12.798 -0.5700 -0.1463 0.1609 28591TIP3 H150878 9.732 2.059 12.847 -1.8285 1.3402 0.7843 28591TIP3 H250879 9.765 2.207 12.837 2.6954 0.4766 0.7518 28592TIP3 OH250880 11.447 1.411 10.537 -0.2405 -0.3493 -0.0319 28592TIP3 H150881 11.368 1.371 10.501 -0.4115 0.8537 -1.0257 28592TIP3 H250882 11.446 1.385 10.629 -2.6453 0.8880 0.3809 28593TIP3 OH250883 11.163 11.744 13.190 0.0213 -0.1699 0.2130 28593TIP3 H150884 11.184 11.837 13.180 0.7707 -0.2109 1.2009 28593TIP3 H250885 11.168 11.709 13.101 3.7400 -0.0290 0.1850 28594TIP3 OH250886 7.284 1.445 9.794 -0.3252 -0.0295 0.1415 28594TIP3 H150887 7.276 1.527 9.842 1.0573 0.0480 0.2871 28594TIP3 H250888 7.241 1.463 9.710 -1.0608 0.4510 0.6064 28595TIP3 OH250889 9.438 8.890 13.956 0.2881 0.7296 -0.0046 28595TIP3 H150890 9.394 8.925 14.034 0.9078 2.3145 -0.3260 28595TIP3 H250891 9.501 8.827 13.990 -1.7011 -1.1079 0.5163 28596TIP3 OH250892 11.153 5.928 10.796 0.0160 0.5098 -0.8728 28596TIP3 H150893 11.159 5.996 10.728 0.4727 -0.1074 -1.4657 28596TIP3 H250894 11.202 5.854 10.760 -0.7272 -0.2407 -0.3702 28597TIP3 OH250895 6.226 8.485 2.164 0.6560 0.1737 -0.2935 28597TIP3 H150896 6.166 8.548 2.203 -1.7224 -1.6773 -0.7575 28597TIP3 H250897 6.243 8.421 2.233 2.2560 0.7035 -0.1389 28598TIP3 OH250898 2.561 1.087 4.318 -0.1944 -0.0391 -0.2279 28598TIP3 H150899 2.619 1.112 4.391 -0.6328 -1.1268 0.5279 28598TIP3 H250900 2.489 1.149 4.323 0.2583 0.4958 -0.3358 28599TIP3 OH250901 7.145 9.358 3.740 -0.5094 -0.4259 -0.4941 28599TIP3 H150902 7.179 9.375 3.827 -1.2406 -0.4888 -0.1858 28599TIP3 H250903 7.125 9.264 3.740 0.4304 -0.6383 -1.0746 28600TIP3 OH250904 9.679 1.654 9.738 0.0114 0.8041 -0.5034 28600TIP3 H150905 9.709 1.609 9.658 -0.2769 -0.3887 0.0291 28600TIP3 H250906 9.735 1.731 9.745 -1.1251 1.9770 -2.8442 28601TIP3 OH250907 10.193 2.724 12.156 -0.5020 0.2213 0.2414 28601TIP3 H150908 10.257 2.718 12.227 -1.2316 1.2065 1.0095 28601TIP3 H250909 10.185 2.635 12.124 1.5644 0.1245 -0.1683 28602TIP3 OH250910 11.347 3.161 3.083 0.9133 0.1887 -0.8641 28602TIP3 H150911 11.433 3.121 3.073 1.1042 0.2124 0.4663 28602TIP3 H250912 11.357 3.220 3.158 -0.1708 0.4340 -0.8991 28603TIP3 OH250913 10.967 8.763 8.646 0.5057 -0.4538 0.1118 28603TIP3 H150914 11.056 8.729 8.632 0.1501 -2.1105 1.5978 28603TIP3 H250915 10.925 8.755 8.560 1.6816 0.0784 -0.5355 28604TIP3 OH250916 5.289 11.052 9.747 -0.2251 0.4566 0.1614 28604TIP3 H150917 5.199 11.036 9.716 -0.1822 -0.1450 0.3381 28604TIP3 H250918 5.322 10.965 9.770 0.9526 0.4502 -1.3766 28605TIP3 OH250919 5.341 11.051 11.286 -0.7300 0.4459 -0.1489 28605TIP3 H150920 5.430 11.075 11.262 -0.1018 0.5466 1.9979 28605TIP3 H250921 5.285 11.113 11.239 0.2530 0.0073 -1.9898 28606TIP3 OH250922 8.820 7.855 1.024 -0.5300 0.5447 -0.0355 28606TIP3 H150923 8.759 7.803 0.972 -0.2089 0.6773 -0.5541 28606TIP3 H250924 8.887 7.883 0.961 1.7039 -2.0049 1.0022 28607TIP3 OH250925 5.601 6.539 1.565 0.6524 -0.0780 -0.4777 28607TIP3 H150926 5.617 6.622 1.521 0.3688 1.2941 1.8184 28607TIP3 H250927 5.686 6.497 1.569 0.7068 -0.1996 -2.1400 28608TIP3 OH250928 4.638 9.583 9.713 0.4946 -0.0867 -0.5733 28608TIP3 H150929 4.646 9.679 9.719 -2.9529 0.3989 -1.4097 28608TIP3 H250930 4.650 9.564 9.620 0.0971 -0.3007 -0.5836 28609TIP3 OH250931 0.711 4.480 12.392 -0.4213 -0.0517 -0.3178 28609TIP3 H150932 0.689 4.412 12.328 2.1394 1.1864 -2.7029 28609TIP3 H250933 0.659 4.556 12.366 0.4368 0.3776 -0.8244 28610TIP3 OH250934 9.403 2.773 0.616 0.1899 -0.0031 -0.2036 28610TIP3 H150935 9.409 2.867 0.598 -0.1897 0.1265 0.3235 28610TIP3 H250936 9.415 2.766 0.711 -0.6645 -0.4015 -0.1201 28611TIP3 OH250937 3.759 10.356 13.589 -0.6022 0.0082 0.0320 28611TIP3 H150938 3.709 10.339 13.669 2.8288 2.2600 2.9644 28611TIP3 H250939 3.758 10.451 13.580 4.3996 0.5415 1.5798 28612TIP3 OH250940 0.687 1.535 2.456 -0.2935 0.2811 -0.0585 28612TIP3 H150941 0.649 1.586 2.527 -0.4541 -0.1657 0.1800 28612TIP3 H250942 0.641 1.451 2.458 -1.3274 0.7732 -1.6255 28613TIP3 OH250943 2.642 5.572 12.625 0.3339 -0.0575 0.4373 28613TIP3 H150944 2.685 5.631 12.687 -1.9527 1.8003 0.4341 28613TIP3 H250945 2.607 5.502 12.679 1.1772 -0.2261 0.7742 28614TIP3 OH250946 1.557 7.264 0.297 0.0961 -0.0742 0.1788 28614TIP3 H150947 1.559 7.287 0.390 -0.9367 1.4609 -0.1335 28614TIP3 H250948 1.485 7.316 0.261 1.7668 0.9856 -1.8874 28615TIP3 OH250949 12.072 3.183 5.853 0.1495 0.4533 0.1702 28615TIP3 H150950 11.990 3.232 5.866 0.6180 1.0542 0.9466 28615TIP3 H250951 12.114 3.226 5.778 0.0878 0.6009 0.2189 28616TIP3 OH250952 1.946 7.673 11.692 0.4695 -0.7742 0.4893 28616TIP3 H150953 1.875 7.737 11.703 0.6260 -0.2526 -1.1979 28616TIP3 H250954 1.994 7.704 11.615 1.2998 -2.2558 0.3720 28617TIP3 OH250955 4.865 5.154 5.122 0.3502 0.4575 0.5557 28617TIP3 H150956 4.888 5.167 5.214 1.1511 1.8527 0.1953 28617TIP3 H250957 4.783 5.203 5.111 0.1470 0.1217 0.5717 28618TIP3 OH250958 6.406 6.273 13.954 0.5675 -0.9791 -0.1700 28618TIP3 H150959 6.465 6.265 14.030 0.3837 2.3646 0.4639 28618TIP3 H250960 6.321 6.297 13.992 -0.2453 -1.8546 -1.3369 28619TIP3 OH250961 6.923 10.281 11.197 0.3200 0.2484 0.3760 28619TIP3 H150962 6.857 10.311 11.259 -1.3718 -1.7876 -0.3471 28619TIP3 H250963 6.942 10.359 11.143 -0.4636 1.2088 1.4511 28620TIP3 OH250964 8.796 4.692 4.986 0.8756 -0.6805 -0.1231 28620TIP3 H150965 8.889 4.707 5.002 0.8661 -1.4226 0.7227 28620TIP3 H250966 8.794 4.611 4.934 0.7754 0.3437 -1.7793 28621TIP3 OH250967 8.686 4.664 10.268 0.3950 -0.0693 -0.1495 28621TIP3 H150968 8.624 4.594 10.246 -2.1571 1.2409 2.2064 28621TIP3 H250969 8.699 4.654 10.363 0.0033 2.5652 0.2389 28622TIP3 OH250970 6.633 4.151 11.219 -0.9236 -0.3362 0.3942 28622TIP3 H150971 6.690 4.075 11.213 -1.4293 -0.7280 0.4266 28622TIP3 H250972 6.671 4.204 11.289 0.0759 0.0088 -0.3870 28623TIP3 OH250973 6.749 6.557 3.692 -0.1439 -0.2189 -0.2023 28623TIP3 H150974 6.833 6.604 3.691 0.2542 -0.8883 0.8543 28623TIP3 H250975 6.759 6.489 3.626 1.2924 -2.1873 1.9044 28624TIP3 OH250976 11.094 4.224 11.996 -0.2221 -0.3777 0.5919 28624TIP3 H150977 11.008 4.264 11.987 -0.5715 -1.0287 0.9750 28624TIP3 H250978 11.084 4.160 12.067 0.0058 -1.9623 -0.7460 28625TIP3 OH250979 7.980 1.138 9.146 0.0062 -0.3644 0.1218 28625TIP3 H150980 8.005 1.050 9.120 2.5053 0.3079 0.0489 28625TIP3 H250981 7.893 1.151 9.107 0.2396 -2.2354 -1.1004 28626TIP3 OH250982 0.816 4.001 4.144 -0.3363 -0.2254 -0.0062 28626TIP3 H150983 0.840 4.090 4.121 2.6318 -0.6778 0.9727 28626TIP3 H250984 0.778 3.964 4.064 1.7170 0.8414 -1.5441 28627TIP3 OH250985 8.276 5.493 11.730 0.3603 0.4173 -0.6712 28627TIP3 H150986 8.351 5.535 11.773 1.3216 -1.2728 -0.6371 28627TIP3 H250987 8.200 5.540 11.765 1.2042 0.2911 1.5438 28628TIP3 OH250988 7.534 8.759 3.837 0.6433 -0.1888 0.4115 28628TIP3 H150989 7.599 8.714 3.892 1.4109 -0.1813 -0.4516 28628TIP3 H250990 7.536 8.850 3.867 -0.2395 -0.5207 1.5414 28629TIP3 OH250991 7.507 5.258 14.004 0.8287 0.0695 -0.2067 28629TIP3 H150992 7.551 5.271 14.088 -1.4658 -1.2244 1.3151 28629TIP3 H250993 7.464 5.341 13.986 -1.9934 -0.6934 2.1147 28630TIP3 OH250994 9.198 1.920 1.909 -0.0943 0.8649 -0.4744 28630TIP3 H150995 9.210 1.946 1.818 -0.8221 0.7513 -0.6095 28630TIP3 H250996 9.143 1.988 1.946 1.2362 1.6009 0.2421 28631TIP3 OH250997 4.624 6.836 9.675 -0.7407 0.1934 -0.8036 28631TIP3 H150998 4.696 6.899 9.679 -0.8312 0.2489 0.8778 28631TIP3 H250999 4.553 6.878 9.725 -1.4911 -0.4174 -1.3216 28632TIP3 OH251000 0.867 0.146 14.003 -0.1037 -0.4510 -0.8597 28632TIP3 H151001 0.835 0.072 13.950 -1.3529 0.3641 -1.2910 28632TIP3 H251002 0.843 0.223 13.952 -0.9213 0.3408 0.6551 28633TIP3 OH251003 11.586 12.085 3.661 0.5573 0.5313 0.4317 28633TIP3 H151004 11.495 12.057 3.675 0.8219 -1.2176 -0.9394 28633TIP3 H251005 11.588 12.115 3.570 1.6732 -1.0768 -0.1208 28634TIP3 OH251006 6.970 8.396 13.771 0.1218 0.5851 -0.3388 28634TIP3 H151007 6.911 8.381 13.845 1.1220 0.9743 0.5681 28634TIP3 H251008 7.058 8.396 13.810 0.6825 0.6355 -1.5565 28635TIP3 OH251009 5.655 0.167 2.639 -1.0440 0.0886 -0.1998 28635TIP3 H151010 5.629 0.162 2.731 -3.0083 -2.5327 -0.7511 28635TIP3 H251011 5.730 0.108 2.632 0.5238 1.9708 0.0452 28636TIP3 OH251012 0.837 4.044 12.444 -0.4393 0.2085 -0.6092 28636TIP3 H151013 0.919 4.094 12.444 -1.0874 1.4540 1.9563 28636TIP3 H251014 0.857 3.966 12.495 -1.2271 1.3645 1.5686 28637TIP3 OH251015 2.390 9.884 1.469 0.5271 0.2573 0.4343 28637TIP3 H151016 2.424 9.801 1.435 -1.3103 -0.2911 -0.1823 28637TIP3 H251017 2.416 9.949 1.403 0.2431 -0.1813 -0.1212 28638TIP3 OH251018 2.598 2.147 0.759 -0.0795 -0.0140 -0.1397 28638TIP3 H151019 2.507 2.151 0.731 -0.3870 -1.2391 0.6342 28638TIP3 H251020 2.610 2.228 0.809 -0.7327 0.1714 -0.2669 28639TIP3 OH251021 5.495 2.974 3.618 0.7148 0.0976 -0.1232 28639TIP3 H151022 5.464 2.886 3.598 1.4481 0.0587 -1.1867 28639TIP3 H251023 5.552 2.997 3.544 -0.5918 2.0331 -0.6031 28640TIP3 OH251024 6.081 5.737 3.545 0.0104 0.5034 -0.5759 28640TIP3 H151025 6.060 5.678 3.473 1.6117 0.7183 -1.2633 28640TIP3 H251026 6.069 5.684 3.624 -2.1230 0.3836 -0.9454 28641TIP3 OH251027 4.496 7.913 4.014 -0.0718 -0.2492 0.0483 28641TIP3 H151028 4.561 7.865 4.065 0.0797 0.3021 0.3866 28641TIP3 H251029 4.534 8.000 4.002 -0.4947 -0.1013 -0.2449 28642TIP3 OH251030 7.708 3.369 11.804 0.2388 0.3327 0.4008 28642TIP3 H151031 7.662 3.294 11.843 0.7141 1.1795 2.7670 28642TIP3 H251032 7.642 3.412 11.750 -0.3031 -1.2302 -0.2441 28643TIP3 OH251033 11.366 6.759 0.017 -0.2148 -0.0659 0.1603 28643TIP3 H151034 11.313 6.692 0.061 -0.0112 -0.2027 0.2002 28643TIP3 H251035 11.457 6.729 0.028 -0.0833 0.4745 0.6076 28644TIP3 OH251036 7.146 9.695 12.910 -0.1965 0.0007 0.2318 28644TIP3 H151037 7.081 9.763 12.892 1.9865 2.4295 0.8640 28644TIP3 H251038 7.134 9.675 13.003 1.5354 2.4359 1.0872 28645TIP3 OH251039 4.477 1.503 2.937 -0.1260 -0.7265 -0.6086 28645TIP3 H151040 4.571 1.520 2.926 -0.2261 -0.6718 -1.4690 28645TIP3 H251041 4.434 1.579 2.897 -0.5407 -0.8068 -0.3240 28646TIP3 OH251042 8.366 8.541 2.801 -0.1400 -0.2867 -0.4159 28646TIP3 H151043 8.355 8.571 2.711 0.4565 -0.6940 -0.6336 28646TIP3 H251044 8.454 8.502 2.803 -0.6675 -1.5225 -0.0148 28647TIP3 OH251045 5.721 7.722 3.720 0.3110 0.1469 0.3820 28647TIP3 H151046 5.702 7.679 3.636 1.9073 -0.1729 0.1667 28647TIP3 H251047 5.812 7.701 3.738 0.4845 1.6128 1.3799 28648TIP3 OH251048 2.955 4.811 10.700 -0.4246 0.1525 0.0831 28648TIP3 H151049 3.002 4.743 10.651 0.1110 1.2685 -1.0204 28648TIP3 H251050 3.023 4.857 10.750 -0.8384 -0.3678 1.1465 28649TIP3 OH251051 6.808 1.915 1.733 0.6612 -0.3539 0.6162 28649TIP3 H151052 6.773 1.926 1.644 -1.9068 -1.8575 1.3204 28649TIP3 H251053 6.898 1.947 1.728 -0.1665 1.9452 -1.8967 28650TIP3 OH251054 5.479 9.596 0.724 -0.3314 -0.0142 -0.3929 28650TIP3 H151055 5.572 9.574 0.722 -0.3381 -0.0329 -1.6469 28650TIP3 H251056 5.472 9.675 0.670 -0.6094 1.9299 2.3154 28651TIP3 OH251057 9.075 1.356 5.135 0.3983 -0.5853 -0.3667 28651TIP3 H151058 9.109 1.444 5.121 -0.4302 -0.2767 -0.4684 28651TIP3 H251059 9.142 1.313 5.189 1.6227 -0.4533 -1.7167 28652TIP3 OH251060 3.385 4.219 1.844 -0.3424 0.0554 0.1278 28652TIP3 H151061 3.407 4.205 1.752 0.3355 -0.1250 0.3142 28652TIP3 H251062 3.434 4.297 1.869 -2.2362 1.4499 -0.2450 28653TIP3 OH251063 8.407 3.486 13.566 0.1489 0.2441 -0.0586 28653TIP3 H151064 8.484 3.441 13.531 -0.4769 0.1176 -1.3177 28653TIP3 H251065 8.440 3.536 13.640 1.0517 -1.5129 0.7877 28654TIP3 OH251066 11.479 3.448 12.595 -0.4545 0.6087 -0.8862 28654TIP3 H151067 11.397 3.490 12.569 0.7842 1.7584 -3.2989 28654TIP3 H251068 11.530 3.519 12.634 -0.2034 0.1700 -0.4186 28655TIP3 OH251069 11.091 4.401 1.834 0.0017 -0.0404 -0.0606 28655TIP3 H151070 11.027 4.331 1.819 -0.1146 -0.5630 2.4496 28655TIP3 H251071 11.175 4.363 1.810 -0.2730 -0.3771 -0.5078 28656TIP3 OH251072 8.317 8.361 9.118 -0.1134 0.4142 0.4504 28656TIP3 H151073 8.227 8.393 9.128 -0.5456 -0.3933 -0.6482 28656TIP3 H251074 8.362 8.430 9.070 -0.1511 0.7901 0.9437 28657TIP3 OH251075 7.597 11.483 12.267 0.0738 0.4748 -0.1110 28657TIP3 H151076 7.643 11.495 12.183 -0.5229 -0.2668 -0.5580 28657TIP3 H251077 7.649 11.416 12.313 -1.8182 -2.2401 -1.6515 28658TIP3 OH251078 1.712 0.651 5.050 0.3621 -0.2005 -0.5400 28658TIP3 H151079 1.660 0.570 5.053 0.5340 -0.3721 -1.7089 28658TIP3 H251080 1.741 0.664 5.140 -2.1770 0.2274 0.3000 28659TIP3 OH251081 12.138 8.976 11.927 0.0877 0.2642 -0.8485 28659TIP3 H151082 12.203 9.040 11.953 1.0828 -1.5668 1.5450 28659TIP3 H251083 12.161 8.953 11.837 1.9950 0.5931 -0.4767 28660TIP3 OH251084 9.332 6.241 12.256 -0.1202 0.3337 0.3357 28660TIP3 H151085 9.326 6.147 12.271 -1.8913 0.6113 1.7583 28660TIP3 H251086 9.401 6.251 12.191 0.2242 -1.9228 0.2810 28661TIP3 OH251087 6.351 2.184 11.476 -0.0361 -0.1970 -0.7468 28661TIP3 H151088 6.441 2.196 11.447 0.0434 -0.8614 -0.7946 28661TIP3 H251089 6.301 2.168 11.395 -0.1623 -0.0457 -0.7007 28662TIP3 OH251090 0.572 0.772 10.327 0.1079 0.2325 -0.2819 28662TIP3 H151091 0.617 0.838 10.380 1.1391 -1.2932 0.8079 28662TIP3 H251092 0.642 0.725 10.282 -0.4911 -1.0078 0.0309 28663TIP3 OH251093 7.767 2.140 14.036 0.8803 -0.3236 -0.2867 28663TIP3 H151094 7.786 2.234 14.034 1.0129 -0.3317 -2.3071 28663TIP3 H251095 7.852 2.097 14.030 0.7550 -0.5279 -0.6836 28664TIP3 OH251096 0.395 11.040 9.400 -0.2763 -0.1764 -0.2570 28664TIP3 H151097 0.308 11.060 9.364 -0.5077 0.4924 0.6591 28664TIP3 H251098 0.455 11.066 9.330 -0.7960 -0.6761 -0.9168 28665TIP3 OH251099 7.888 9.545 0.472 0.3540 0.6119 0.3540 28665TIP3 H151100 7.861 9.631 0.504 1.6750 1.1725 0.0501 28665TIP3 H251101 7.959 9.564 0.410 0.2364 -0.6647 -0.1993 28666TIP3 OH251102 11.685 5.891 2.766 -0.1123 -0.0394 -0.0598 28666TIP3 H151103 11.673 5.984 2.782 -0.3962 -0.1022 0.1054 28666TIP3 H251104 11.648 5.848 2.844 2.1427 -0.2184 1.0006 28667TIP3 OH251105 3.339 7.664 12.915 0.3361 -0.1695 0.8133 28667TIP3 H151106 3.415 7.608 12.895 -0.2901 -0.2801 -1.6847 28667TIP3 H251107 3.366 7.751 12.886 -0.2043 -0.0635 0.6178 28668TIP3 OH251108 0.205 6.840 2.238 -0.4917 0.1277 0.3602 28668TIP3 H151109 0.141 6.769 2.234 0.2222 -0.4654 -2.0877 28668TIP3 H251110 0.211 6.873 2.149 0.5493 2.0800 1.0850 28669TIP3 OH251111 3.270 10.107 3.927 0.1086 -0.3639 -0.2733 28669TIP3 H151112 3.260 10.129 4.020 0.7904 -0.8259 -0.0800 28669TIP3 H251113 3.186 10.070 3.901 -0.1447 -0.0617 0.1175 28670TIP3 OH251114 9.834 0.134 1.879 0.0709 0.3817 -0.2000 28670TIP3 H151115 9.846 0.149 1.785 2.1007 -0.6532 -0.1719 28670TIP3 H251116 9.876 0.209 1.922 -2.0683 1.5664 -0.0768 28671TIP3 OH251117 4.694 7.048 2.234 -0.3618 -0.3416 -0.1923 28671TIP3 H151118 4.778 7.029 2.192 -0.6504 -0.0686 -0.9223 28671TIP3 H251119 4.716 7.100 2.310 0.0837 0.3629 -0.7909 28672TIP3 OH251120 8.582 4.224 0.510 -0.3209 -0.4845 0.4191 28672TIP3 H151121 8.662 4.277 0.515 0.3633 -1.1473 -2.0048 28672TIP3 H251122 8.599 4.149 0.567 0.5994 -0.4014 0.2635 28673TIP3 OH251123 11.680 8.454 3.713 -0.6497 0.1125 0.0144 28673TIP3 H151124 11.608 8.517 3.706 -2.9229 -2.4493 -1.6236 28673TIP3 H251125 11.664 8.407 3.795 0.6591 1.1211 0.8962 28674TIP3 OH251126 3.241 0.848 2.700 0.0797 0.6817 0.6938 28674TIP3 H151127 3.176 0.918 2.708 -1.4056 -0.4390 -0.8514 28674TIP3 H251128 3.204 0.789 2.634 0.2659 -2.6447 3.3294 28675TIP3 OH251129 4.611 0.892 10.210 -0.3465 -0.2097 0.6181 28675TIP3 H151130 4.682 0.836 10.241 -0.1106 -0.3056 -0.0809 28675TIP3 H251131 4.534 0.862 10.259 -0.3590 -1.5619 -0.1727 28676TIP3 OH251132 10.692 11.314 4.624 -0.5410 0.0867 -0.0850 28676TIP3 H151133 10.692 11.287 4.532 2.2797 -2.5561 0.5479 28676TIP3 H251134 10.604 11.296 4.654 -1.2136 -0.0323 -1.9647 28677TIP3 OH251135 3.835 8.223 3.478 -0.2236 0.2465 0.5262 28677TIP3 H151136 3.890 8.163 3.427 0.6178 0.6442 0.9488 28677TIP3 H251137 3.834 8.303 3.426 -3.3643 -0.8103 -1.3087 28678TIP3 OH251138 7.312 10.335 13.016 0.1689 -0.5006 0.5427 28678TIP3 H151139 7.335 10.269 13.081 -1.5920 -0.4602 1.2422 28678TIP3 H251140 7.240 10.384 13.055 0.1200 0.5483 -0.7954 28679TIP3 OH251141 7.264 7.427 10.161 0.0776 0.9316 -0.2867 28679TIP3 H151142 7.250 7.520 10.143 -0.4475 0.9845 0.3436 28679TIP3 H251143 7.178 7.396 10.190 -0.0232 0.0022 -1.4907 28680TIP3 OH251144 7.049 9.236 1.614 0.3459 -0.0151 0.0998 28680TIP3 H151145 7.063 9.251 1.708 1.0931 -0.3789 0.0543 28680TIP3 H251146 7.111 9.167 1.591 1.5774 1.4075 -1.0642 28681TIP3 OH251147 1.185 4.802 13.799 0.7749 -0.2339 0.0926 28681TIP3 H151148 1.156 4.711 13.790 1.5187 -0.4706 0.0013 28681TIP3 H251149 1.280 4.795 13.812 0.7324 0.4837 0.8806 28682TIP3 OH251150 5.661 10.392 3.848 -0.1911 -0.0077 -0.0680 28682TIP3 H151151 5.621 10.456 3.790 1.9397 -0.7919 -2.5732 28682TIP3 H251152 5.647 10.308 3.806 0.1568 -0.8053 1.3287 28683TIP3 OH251153 5.866 10.492 4.993 0.1541 0.3565 0.6864 28683TIP3 H151154 5.949 10.447 4.975 -0.4451 -1.2553 1.7835 28683TIP3 H251155 5.825 10.441 5.063 -1.2413 1.8058 0.9878 28684TIP3 OH251156 9.707 5.212 11.545 -0.2746 0.7876 -0.0374 28684TIP3 H151157 9.723 5.275 11.475 -0.5078 1.6650 0.6715 28684TIP3 H251158 9.767 5.139 11.528 0.0543 1.2387 -0.8267 28685TIP3 OH251159 5.717 3.092 2.428 0.2527 -0.0090 0.8373 28685TIP3 H151160 5.723 3.002 2.460 0.7972 0.5204 2.2926 28685TIP3 H251161 5.808 3.119 2.414 0.1204 0.4721 0.8838 28686TIP3 OH251162 6.822 4.722 4.267 -0.3941 -0.3716 0.1461 28686TIP3 H151163 6.803 4.634 4.234 -2.1316 0.2298 -0.5856 28686TIP3 H251164 6.768 4.730 4.345 1.7720 -0.8538 1.7834 28687TIP3 OH251165 11.037 9.574 4.427 -0.2142 0.2719 -0.4143 28687TIP3 H151166 11.076 9.492 4.457 -0.8593 1.1844 3.5630 28687TIP3 H251167 11.002 9.554 4.341 0.5575 -3.3172 -0.0701 28688TIP3 OH251168 4.999 9.294 9.634 0.0786 -0.1886 -0.1204 28688TIP3 H151169 5.011 9.203 9.608 -0.2544 -0.0409 -0.8176 28688TIP3 H251170 4.905 9.309 9.627 0.2845 0.6911 -1.7428 28689TIP3 OH251171 2.226 1.374 5.717 -0.2323 0.1824 -0.1480 28689TIP3 H151172 2.173 1.453 5.727 0.2901 0.4758 0.4743 28689TIP3 H251173 2.248 1.349 5.807 1.5571 0.6951 -0.3940 28690TIP3 OH251174 0.081 0.758 10.347 0.2452 -0.1687 -0.1670 28690TIP3 H151175 0.001 0.725 10.386 0.1196 0.9740 0.5845 28690TIP3 H251176 0.053 0.832 10.293 0.8610 0.6719 0.6465 28691TIP3 OH251177 0.854 9.948 13.066 0.1033 -0.4075 -0.1651 28691TIP3 H151178 0.907 10.012 13.113 -0.6338 0.5538 -0.6081 28691TIP3 H251179 0.918 9.886 13.030 0.7809 -0.3124 0.8292 28692TIP3 OH251180 4.197 5.636 1.413 -0.0540 0.0524 -0.6374 28692TIP3 H151181 4.243 5.720 1.407 0.5558 -0.3255 -1.4349 28692TIP3 H251182 4.181 5.612 1.322 -0.3915 -0.6180 -0.4037 28693TIP3 OH251183 9.318 4.523 0.701 0.7116 0.4465 -0.2656 28693TIP3 H151184 9.410 4.541 0.683 0.2522 2.9349 -0.4900 28693TIP3 H251185 9.271 4.596 0.661 -1.4144 -0.9015 -0.4113 28694TIP3 OH251186 0.365 5.966 12.236 0.2889 0.5077 -0.0327 28694TIP3 H151187 0.453 5.976 12.201 0.5469 -0.5526 0.2859 28694TIP3 H251188 0.351 6.045 12.289 1.1309 0.5781 0.0949 28695TIP3 OH251189 2.080 9.017 12.278 -0.2227 0.2409 -0.4866 28695TIP3 H151190 2.026 9.085 12.238 -0.7495 0.3031 0.2888 28695TIP3 H251191 2.017 8.964 12.328 0.2088 -0.6849 -0.9039 28696TIP3 OH251192 6.316 11.918 11.610 -0.0429 -0.1252 -0.1871 28696TIP3 H151193 6.405 11.884 11.602 0.0661 -0.0363 0.5539 28696TIP3 H251194 6.280 11.913 11.521 0.3617 -1.1037 -0.3097 28697TIP3 OH251195 0.624 4.066 12.760 -0.2096 0.2932 0.3706 28697TIP3 H151196 0.573 3.993 12.795 1.3312 -1.2238 -0.4266 28697TIP3 H251197 0.573 4.095 12.683 -0.6116 -0.2243 0.4359 28698TIP3 OH251198 1.140 9.214 1.159 -0.9706 -0.2275 0.2550 28698TIP3 H151199 1.062 9.225 1.105 0.1774 0.0619 -1.4394 28698TIP3 H251200 1.197 9.157 1.107 -0.0214 -0.3859 1.4208 28699TIP3 OH251201 11.422 11.331 4.832 -0.5193 0.0883 0.0304 28699TIP3 H151202 11.328 11.311 4.834 -0.3064 -1.0072 -0.3756 28699TIP3 H251203 11.457 11.290 4.911 -0.5756 1.6512 0.9114 28700TIP3 OH251204 5.344 6.270 9.984 0.2582 -0.0373 0.3615 28700TIP3 H151205 5.361 6.241 10.073 -0.4242 0.9253 0.8276 28700TIP3 H251206 5.409 6.224 9.930 0.3612 -0.9863 1.2844 28701TIP3 OH251207 10.594 0.535 4.938 0.2554 -0.0299 -0.6837 28701TIP3 H151208 10.644 0.529 5.020 -0.0546 -0.6687 -0.5392 28701TIP3 H251209 10.651 0.494 4.873 -0.1866 -0.9945 -0.4682 28702TIP3 OH251210 7.063 9.812 2.084 -0.2768 -0.2907 -0.1545 28702TIP3 H151211 7.028 9.724 2.098 0.9813 -0.6083 1.3105 28702TIP3 H251212 7.156 9.803 2.103 0.0034 1.2101 -0.7359 28703TIP3 OH251213 7.631 10.716 12.071 -0.4091 0.3087 -0.8158 28703TIP3 H151214 7.561 10.690 12.011 -1.9451 2.1043 0.0917 28703TIP3 H251215 7.590 10.712 12.158 0.6001 1.4053 -0.2647 28704TIP3 OH251216 2.974 1.343 12.676 0.5676 -0.0824 -0.3049 28704TIP3 H151217 2.943 1.390 12.754 0.6277 -0.8821 0.2176 28704TIP3 H251218 2.921 1.263 12.674 1.8782 -0.9989 0.0414 28705TIP3 OH251219 9.237 4.101 5.250 -0.4757 -0.0511 -0.0693 28705TIP3 H151220 9.274 4.187 5.231 -0.1748 -0.4126 -1.1801 28705TIP3 H251221 9.261 4.084 5.341 0.4052 0.5682 -0.1788 28706TIP3 OH251222 10.909 10.276 3.405 -0.1626 -0.0009 0.0089 28706TIP3 H151223 10.890 10.238 3.319 1.2601 -0.6179 -0.0689 28706TIP3 H251224 10.995 10.240 3.427 -0.8691 -0.5205 2.0794 28707TIP3 OH251225 5.622 0.046 3.678 0.5913 0.0566 -0.5339 28707TIP3 H151226 5.615 0.134 3.715 -2.6485 0.0835 -0.9507 28707TIP3 H251227 5.582 12.250 3.744 0.9065 -0.8361 -1.0965 28708TIP3 OH251228 0.075 7.670 13.947 -0.6945 -0.2414 -0.3570 28708TIP3 H151229 0.135 7.622 14.005 -2.4757 0.3457 2.1639 28708TIP3 H251230 0.114 7.756 13.938 0.9245 -1.1076 -2.3071 28709TIP3 OH251231 8.723 8.761 2.466 -0.2658 -0.5499 0.1872 28709TIP3 H151232 8.649 8.791 2.413 -0.2031 -0.4263 0.1699 28709TIP3 H251233 8.779 8.714 2.404 -0.2119 -0.4395 0.1519 28710TIP3 OH251234 1.904 1.006 12.189 -0.5145 -0.1764 -0.0742 28710TIP3 H151235 1.863 0.985 12.273 1.7314 -0.4825 1.0000 28710TIP3 H251236 1.832 1.039 12.135 -2.3047 -1.4333 1.4352 28711TIP3 OH251237 10.788 5.448 11.013 0.2068 0.1860 0.1372 28711TIP3 H151238 10.712 5.506 11.010 0.5542 0.6238 -0.9726 28711TIP3 H251239 10.784 5.406 11.098 -0.1188 1.7728 0.9342 28712TIP3 OH251240 1.757 4.255 10.134 -0.0445 -0.0533 -0.0737 28712TIP3 H151241 1.746 4.168 10.098 0.1361 -0.3454 0.5570 28712TIP3 H251242 1.722 4.314 10.067 -1.2452 -0.6779 -0.0302 28713TIP3 OH251243 10.434 10.560 4.032 -1.0569 0.3975 -0.4727 28713TIP3 H151244 10.392 10.511 3.961 -0.8797 -0.0870 -0.2508 28713TIP3 H251245 10.526 10.567 4.006 -1.1426 0.8872 -0.6500 28714TIP3 OH251246 4.370 2.743 13.442 -0.0712 -0.4833 0.5268 28714TIP3 H151247 4.452 2.711 13.478 1.2019 0.7100 -1.1569 28714TIP3 H251248 4.393 2.777 13.355 -2.2975 0.1206 0.1014 28715TIP3 OH251249 0.907 4.477 13.263 -0.2280 0.6813 -0.0828 28715TIP3 H151250 0.950 4.548 13.216 -0.4991 0.3141 -0.8974 28715TIP3 H251251 0.814 4.499 13.259 -0.2781 0.4882 0.0052 28716TIP3 OH251252 8.220 2.194 4.549 -0.2013 0.2236 0.1017 28716TIP3 H151253 8.315 2.200 4.562 -0.3377 -0.5861 1.6569 28716TIP3 H251254 8.183 2.217 4.634 -1.3538 -0.7779 -0.1054 28717TIP3 OH251255 1.015 6.477 11.825 0.1445 -0.0953 0.3204 28717TIP3 H151256 1.046 6.467 11.735 3.3144 1.4230 1.0851 28717TIP3 H251257 0.939 6.534 11.819 -0.9577 -1.6218 -1.4882 28718TIP3 OH251258 6.406 0.087 0.793 -0.6280 -0.0659 0.4188 28718TIP3 H151259 6.485 0.046 0.758 -0.6412 1.7486 -2.0358 28718TIP3 H251260 6.430 0.180 0.801 -2.3332 0.4237 0.1295 28719TIP3 OH251261 2.836 7.434 11.384 -0.2216 0.2138 -0.0789 28719TIP3 H151262 2.898 7.364 11.402 -1.6808 -1.0001 0.5400 28719TIP3 H251263 2.795 7.452 11.469 0.2993 2.0237 -0.1778 28720TIP3 OH251264 5.816 6.639 4.562 -0.1227 -0.1593 -0.3494 28720TIP3 H151265 5.730 6.607 4.536 0.4152 -2.3068 0.2570 28720TIP3 H251266 5.873 6.618 4.488 -0.0384 0.8423 -0.5718 28721TIP3 OH251267 2.565 0.611 0.754 -0.2379 -0.2117 0.1039 28721TIP3 H151268 2.496 0.673 0.778 -1.3705 -1.2984 -0.2187 28721TIP3 H251269 2.638 0.666 0.725 -0.7463 0.9797 1.0083 28722TIP3 OH251270 12.068 6.201 4.387 0.3147 0.0506 0.1180 28722TIP3 H151271 12.110 6.282 4.417 0.3547 -0.6780 2.2158 28722TIP3 H251272 11.981 6.228 4.359 0.5039 0.9024 0.3098 28723TIP3 OH251273 5.312 4.213 12.707 -0.0609 -0.2598 0.2053 28723TIP3 H151274 5.335 4.159 12.631 -1.8954 -0.2688 -0.4181 28723TIP3 H251275 5.336 4.302 12.681 -2.8817 0.1464 -1.5390 28724TIP3 OH251276 4.663 2.962 4.766 0.4449 -0.0558 -0.4605 28724TIP3 H151277 4.733 3.024 4.745 0.9150 0.0387 1.2239 28724TIP3 H251278 4.593 2.982 4.703 0.4757 2.3674 0.1623 28725TIP3 OH251279 11.795 2.014 12.214 -0.1678 0.3339 0.1457 28725TIP3 H151280 11.711 2.008 12.260 -0.0452 -0.5635 0.2684 28725TIP3 H251281 11.824 2.104 12.229 -1.1395 0.6838 0.0381 28726TIP3 OH251282 0.457 2.523 10.342 0.2184 0.0217 0.1082 28726TIP3 H151283 0.427 2.488 10.426 0.4490 -1.2512 -0.3155 28726TIP3 H251284 0.540 2.565 10.362 -0.4561 1.0892 0.7784 28727TIP3 OH251285 6.250 3.630 5.294 -1.1961 -0.5991 0.1458 28727TIP3 H151286 6.326 3.688 5.302 0.0066 -1.3816 -3.6454 28727TIP3 H251287 6.287 3.542 5.294 -2.3610 -1.1107 0.1715 28728TIP3 OH251288 11.022 10.552 2.107 0.3100 0.2160 0.1601 28728TIP3 H151289 10.987 10.506 2.032 -2.3498 0.5984 1.0753 28728TIP3 H251290 11.045 10.483 2.169 -1.2261 -0.0257 0.5045 28729TIP3 OH251291 5.706 10.751 13.530 -0.9061 0.4833 -0.6050 28729TIP3 H151292 5.755 10.697 13.468 -1.7780 0.1844 -1.0607 28729TIP3 H251293 5.771 10.779 13.594 -0.5753 -1.9339 0.2209 28730TIP3 OH251294 10.185 10.617 13.343 -0.0427 -0.6762 -0.3203 28730TIP3 H151295 10.136 10.548 13.297 1.3088 -1.1413 -1.1221 28730TIP3 H251296 10.268 10.622 13.296 0.4028 0.5858 0.5692 28731TIP3 OH251297 3.471 5.945 5.459 -0.2427 -0.1639 -0.7163 28731TIP3 H151298 3.419 5.878 5.415 -0.4533 -0.5283 0.0723 28731TIP3 H251299 3.467 5.922 5.552 0.5452 0.3448 -0.5440 28732TIP3 OH251300 5.540 4.177 11.749 -0.1049 0.4199 0.5318 28732TIP3 H151301 5.569 4.201 11.661 -1.5115 -0.4115 -0.1895 28732TIP3 H251302 5.528 4.082 11.746 -1.4934 0.5455 1.2061 28733TIP3 OH251303 10.407 2.899 10.287 0.5344 -0.0811 -0.5849 28733TIP3 H151304 10.362 2.835 10.232 1.8776 -0.4765 -1.2658 28733TIP3 H251305 10.466 2.848 10.342 0.1336 0.4213 0.3287 28734TIP3 OH251306 5.709 2.905 3.871 0.5052 0.0536 1.0270 28734TIP3 H151307 5.742 2.816 3.878 -1.0737 -0.5385 1.4864 28734TIP3 H251308 5.721 2.929 3.779 -0.4330 -1.2059 0.5550 28735TIP3 OH251309 0.982 2.700 11.213 0.4938 -0.1848 -0.7267 28735TIP3 H151310 0.992 2.746 11.296 -0.5125 -0.8349 -0.2269 28735TIP3 H251311 1.022 2.758 11.148 0.7538 0.6037 0.1198 28736TIP3 OH251312 1.444 7.759 3.218 -0.1747 0.1054 -0.6303 28736TIP3 H151313 1.393 7.692 3.171 -1.1060 0.7953 -0.6265 28736TIP3 H251314 1.533 7.725 3.217 -0.6603 -1.2903 -0.3878 28737TIP3 OH251315 2.873 1.324 5.305 0.3072 0.5048 -0.7499 28737TIP3 H151316 2.800 1.302 5.248 -0.9929 0.3825 0.8659 28737TIP3 H251317 2.892 1.243 5.352 -1.0293 1.3636 1.4674 28738TIP3 OH251318 0.666 3.227 10.827 0.1219 -0.1496 0.4135 28738TIP3 H151319 0.651 3.156 10.764 0.7899 -0.3163 0.4376 28738TIP3 H251320 0.721 3.187 10.895 -0.8883 -0.0881 1.3140 28739TIP3 OH251321 8.968 0.486 2.402 -0.1070 0.2167 0.3107 28739TIP3 H151322 8.953 0.578 2.384 -0.0321 0.5789 1.9129 28739TIP3 H251323 8.956 0.442 2.318 -1.9063 1.4712 -0.1485 28740TIP3 OH251324 11.614 0.355 0.437 0.6289 0.6957 -0.0614 28740TIP3 H151325 11.571 0.414 0.375 0.4055 0.3836 -0.2065 28740TIP3 H251326 11.572 0.376 0.521 -0.8165 -0.5357 -0.4198 28741TIP3 OH251327 3.135 0.927 4.318 0.1583 0.2384 -0.1230 28741TIP3 H151328 3.143 0.973 4.401 2.9079 -3.6575 2.1062 28741TIP3 H251329 3.224 0.901 4.295 -0.5073 0.9010 -4.2833 28742TIP3 OH251330 6.047 1.828 3.137 -0.1958 -0.0095 0.1845 28742TIP3 H151331 6.106 1.817 3.212 -1.2818 1.2161 1.2813 28742TIP3 H251332 5.967 1.864 3.175 -1.1337 -0.2832 -1.4561 28743TIP3 OH251333 5.816 7.120 2.411 0.0411 -0.4989 -0.1319 28743TIP3 H151334 5.782 7.043 2.365 0.5274 -1.1131 0.5275 28743TIP3 H251335 5.740 7.178 2.418 -0.2356 -0.7371 -0.9843 28744TIP3 OH251336 6.524 6.158 11.894 -0.7335 -0.6900 0.1663 28744TIP3 H151337 6.600 6.101 11.885 0.2362 0.5321 0.2794 28744TIP3 H251338 6.535 6.200 11.979 -1.1304 0.0447 -0.1312 28745TIP3 OH251339 2.188 8.010 2.406 0.6230 -0.3015 0.1787 28745TIP3 H151340 2.238 7.930 2.390 0.6561 -0.1143 -0.6856 28745TIP3 H251341 2.166 8.006 2.499 0.8976 -1.1572 0.2155 28746TIP3 OH251342 9.314 9.272 14.026 -0.3154 0.4064 0.1827 28746TIP3 H151343 9.276 9.224 13.952 0.3105 0.5728 -0.2636 28746TIP3 H251344 9.320 9.362 13.995 1.4826 0.1953 -0.2220 28747TIP3 OH251345 3.883 5.610 0.209 -0.8789 0.0246 1.0108 28747TIP3 H151346 3.978 5.611 0.198 -0.4202 1.6168 3.8685 28747TIP3 H251347 3.862 5.520 0.233 -0.0756 -0.3043 0.4918 28748TIP3 OH251348 12.256 3.609 13.016 0.0748 -0.1701 0.1315 28748TIP3 H151349 12.193 3.675 13.046 1.3669 0.9361 0.5214 28748TIP3 H251350 12.229 3.528 13.059 -1.1615 0.2279 0.1565 28749TIP3 OH251351 3.994 10.871 13.360 0.4692 -0.8592 -0.1298 28749TIP3 H151352 4.089 10.859 13.350 0.8926 1.6143 0.0696 28749TIP3 H251353 3.983 10.966 13.362 -1.8263 -1.0841 1.8540 28750TIP3 OH251354 1.793 5.551 0.542 0.5072 0.2731 0.5315 28750TIP3 H151355 1.814 5.644 0.554 -0.5903 0.5298 0.6395 28750TIP3 H251356 1.852 5.505 0.602 -0.9189 1.1255 2.7174 28751TIP3 OH251357 9.796 9.622 14.199 -0.0636 -0.1054 0.6266 28751TIP3 H151358 9.872 9.572 14.168 0.7511 1.7758 -0.5820 28751TIP3 H251359 9.731 9.613 14.129 -0.4519 -0.6199 1.0507 28752TIP3 OH251360 4.060 0.118 0.239 -0.0534 0.4166 0.5326 28752TIP3 H151361 3.999 0.053 0.205 0.7617 -0.0958 0.0066 28752TIP3 H251362 4.006 0.194 0.260 -0.8656 -0.0380 0.1162 28753TIP3 OH251363 0.571 6.269 5.067 0.2197 0.4809 -0.2634 28753TIP3 H151364 0.508 6.311 5.009 0.9904 -0.8898 -2.1986 28753TIP3 H251365 0.524 6.258 5.150 -1.6635 0.6026 -1.2569 28754TIP3 OH251366 3.158 5.707 1.829 -0.0756 -0.2303 0.6402 28754TIP3 H151367 3.064 5.720 1.823 0.0947 0.3815 -1.5078 28754TIP3 H251368 3.173 5.680 1.919 -2.1168 1.1143 1.4401 28755TIP3 OH251369 9.963 3.256 4.204 -0.6076 -0.1279 -0.1937 28755TIP3 H151370 9.870 3.276 4.213 -0.4939 1.6079 -2.0738 28755TIP3 H251371 10.008 3.337 4.226 0.6088 -1.2510 1.8151 28756TIP3 OH251372 6.542 2.883 2.452 -0.3510 0.3552 0.1736 28756TIP3 H151373 6.517 2.972 2.477 0.9084 0.7437 0.1359 28756TIP3 H251374 6.516 2.830 2.527 -2.9744 0.3827 -0.6081 28757TIP3 OH251375 4.404 3.582 2.557 -0.4841 0.6049 -0.1275 28757TIP3 H151376 4.491 3.609 2.584 -1.1966 2.5939 0.3205 28757TIP3 H251377 4.418 3.499 2.511 1.5500 0.5833 0.4490 28758TIP3 OH251378 2.290 8.469 1.408 0.0701 -0.1340 -0.1542 28758TIP3 H151379 2.222 8.464 1.341 -0.6110 -1.7564 0.6052 28758TIP3 H251380 2.245 8.448 1.490 1.5667 -1.8438 0.2918 28759TIP3 OH251381 3.642 3.572 13.140 0.0938 -0.2908 0.6336 28759TIP3 H151382 3.654 3.520 13.220 2.7328 0.2535 0.6677 28759TIP3 H251383 3.547 3.578 13.130 -0.3436 -0.1897 3.8538 28760TIP3 OH251384 9.198 8.959 11.187 -0.1664 -0.0412 0.1135 28760TIP3 H151385 9.232 9.033 11.137 -1.7404 0.7796 0.1843 28760TIP3 H251386 9.109 8.947 11.154 -0.7976 -0.3030 1.7860 28761TIP3 OH251387 1.469 4.407 9.379 0.1941 -0.1432 0.0882 28761TIP3 H151388 1.511 4.341 9.435 0.1997 -0.3306 -0.1349 28761TIP3 H251389 1.377 4.405 9.405 0.1903 -0.2547 0.0657 28762TIP3 OH251390 10.638 10.300 12.515 -0.3645 0.4017 -0.1310 28762TIP3 H151391 10.666 10.217 12.554 -0.9920 0.5007 0.5591 28762TIP3 H251392 10.557 10.321 12.561 0.2968 1.9006 0.3948 28763TIP3 OH251393 2.928 2.953 13.986 0.2347 -0.1770 0.3682 28763TIP3 H151394 2.970 2.888 14.043 0.8691 -0.0000 0.1016 28763TIP3 H251395 2.959 2.931 13.898 1.7135 1.4468 0.4424 28764TIP3 OH251396 3.674 4.959 10.625 -0.9029 -0.0015 -0.3693 28764TIP3 H151397 3.723 4.989 10.549 0.0016 1.3049 0.6712 28764TIP3 H251398 3.585 4.990 10.609 -1.0071 -0.7845 -1.4205 28765TIP3 OH251399 2.337 10.528 4.178 0.7335 -0.6947 -0.6148 28765TIP3 H151400 2.320 10.571 4.095 -0.0531 -1.2642 -0.7586 28765TIP3 H251401 2.250 10.510 4.214 1.0222 1.1123 1.1807 28766TIP3 OH251402 0.893 3.923 2.429 -0.1222 0.4943 0.2291 28766TIP3 H151403 0.816 3.876 2.460 0.3513 -0.2748 0.2532 28766TIP3 H251404 0.958 3.855 2.413 0.5745 1.1439 0.2671 28767TIP3 OH251405 2.783 0.978 12.064 0.4905 0.2079 0.2005 28767TIP3 H151406 2.806 0.899 12.112 0.5601 -0.7934 -1.3972 28767TIP3 H251407 2.866 1.023 12.050 0.9017 -0.9060 -1.2970 28768TIP3 OH251408 11.170 4.081 2.650 -0.3161 0.1364 0.0316 28768TIP3 H151409 11.110 4.013 2.680 -0.5984 0.0254 -0.7464 28768TIP3 H251410 11.113 4.151 2.617 -0.0320 0.0342 -0.7028 28769TIP3 OH251411 6.019 1.494 5.533 -0.3734 -0.4501 0.2143 28769TIP3 H151412 6.012 1.490 5.628 0.7247 -1.5838 0.2627 28769TIP3 H251413 5.932 1.471 5.501 -0.1604 -2.3327 0.9252 28770TIP3 OH251414 8.080 9.828 13.900 -0.9561 -0.2648 0.2760 28770TIP3 H151415 8.075 9.867 13.987 -0.5080 0.2761 0.0652 28770TIP3 H251416 7.995 9.847 13.860 -0.5795 0.9340 0.0031 28771TIP3 OH251417 7.223 2.704 3.498 0.2211 0.1869 0.2576 28771TIP3 H151418 7.199 2.622 3.455 0.2916 0.4427 -0.2677 28771TIP3 H251419 7.182 2.772 3.445 2.0031 0.6384 -0.6054 28772TIP3 OH251420 11.379 7.919 4.328 -0.3687 -0.3899 0.4451 28772TIP3 H151421 11.309 7.871 4.371 0.1036 -0.8628 0.7082 28772TIP3 H251422 11.364 8.010 4.351 -1.8599 -0.2513 -0.8780 28773TIP3 OH251423 5.172 11.216 11.137 -0.5257 0.3606 0.0687 28773TIP3 H151424 5.225 11.209 11.058 2.8182 -0.3774 2.1939 28773TIP3 H251425 5.143 11.308 11.139 1.1263 0.9360 -0.9520 28774TIP3 OH251426 1.198 3.019 13.728 0.4372 0.6383 -0.3981 28774TIP3 H151427 1.146 2.957 13.677 -2.3605 3.5184 -1.3002 28774TIP3 H251428 1.265 2.964 13.770 -1.3646 -2.8421 -1.6727 28775TIP3 OH251429 5.655 5.721 1.809 -0.1000 -0.1362 0.2453 28775TIP3 H151430 5.678 5.635 1.843 -0.8265 -0.6337 -0.4782 28775TIP3 H251431 5.738 5.757 1.777 0.4666 0.0596 1.8676 28776TIP3 OH251432 10.620 9.253 13.568 0.4383 -0.0474 -0.4918 28776TIP3 H151433 10.615 9.159 13.555 0.4567 -0.0092 -0.7702 28776TIP3 H251434 10.560 9.270 13.640 0.6739 -0.3121 -0.2289 28777TIP3 OH251435 8.857 12.204 4.224 -0.0584 -0.3103 0.1198 28777TIP3 H151436 8.766 12.226 4.243 -0.5659 -0.6779 -1.6981 28777TIP3 H251437 8.899 12.201 4.310 -2.4481 -3.1476 1.3933 28778TIP3 OH251438 11.766 3.499 9.692 -0.1223 -0.8806 0.4052 28778TIP3 H151439 11.824 3.561 9.647 -0.5544 0.0575 1.1168 28778TIP3 H251440 11.753 3.428 9.629 -0.4562 0.2469 -0.8382 28779TIP3 OH251441 1.595 1.109 10.046 0.1932 -0.5388 1.0072 28779TIP3 H151442 1.671 1.069 10.004 0.9072 0.4426 1.3276 28779TIP3 H251443 1.625 1.134 10.133 -0.0071 1.2366 0.6196 28780TIP3 OH251444 5.152 7.402 0.517 -0.0600 0.2652 0.6536 28780TIP3 H151445 5.178 7.453 0.594 0.2031 0.3794 0.4911 28780TIP3 H251446 5.161 7.311 0.544 0.6152 0.3020 0.5721 28781TIP3 OH251447 2.604 11.081 10.807 0.8012 0.0421 0.2880 28781TIP3 H151448 2.534 11.112 10.865 0.0162 -0.9933 -0.0718 28781TIP3 H251449 2.619 11.154 10.747 0.9144 0.7420 1.1468 28782TIP3 OH251450 1.160 4.032 9.923 0.2993 -0.0067 0.2772 28782TIP3 H151451 1.185 4.041 9.831 0.4862 0.9736 0.4123 28782TIP3 H251452 1.239 4.056 9.972 0.3454 -0.9753 0.7066 28783TIP3 OH251453 5.059 1.622 1.071 -0.0447 0.6328 -0.0987 28783TIP3 H151454 5.119 1.671 1.126 -1.6541 1.0033 1.4010 28783TIP3 H251455 5.087 1.531 1.080 0.5495 0.8481 0.2444 28784TIP3 OH251456 6.925 3.755 5.267 -0.1798 0.4753 0.6625 28784TIP3 H151457 6.897 3.782 5.354 0.9075 -1.4475 1.6717 28784TIP3 H251458 7.021 3.749 5.273 -0.0244 0.8970 -0.8599 28785TIP3 OH251459 8.680 2.810 4.936 0.0242 0.1925 0.2693 28785TIP3 H151460 8.746 2.807 4.866 -1.0465 1.1652 -0.8256 28785TIP3 H251461 8.648 2.900 4.935 0.5189 0.4494 2.5762 28786TIP3 OH251462 6.777 2.591 1.580 0.1181 0.0230 -0.1434 28786TIP3 H151463 6.866 2.579 1.546 -0.9019 -1.9733 -2.4453 28786TIP3 H251464 6.721 2.570 1.505 -2.3075 1.8916 1.0547 28787TIP3 OH251465 0.348 9.505 4.070 -0.0843 -0.0455 -0.0515 28787TIP3 H151466 0.266 9.532 4.029 -0.2201 -2.5860 -1.6917 28787TIP3 H251467 0.415 9.557 4.026 -0.6993 1.6304 0.8911 28788TIP3 OH251468 11.186 10.228 11.716 -0.0018 0.4094 -0.4225 28788TIP3 H151469 11.228 10.296 11.768 -0.8624 0.9198 -0.3735 28788TIP3 H251470 11.093 10.250 11.719 -0.1325 0.0953 -1.6565 28789TIP3 OH251471 10.881 1.841 3.217 0.0331 0.6192 -0.4594 28789TIP3 H151472 10.951 1.779 3.237 -0.4091 0.1924 -0.2269 28789TIP3 H251473 10.922 1.904 3.158 1.0888 1.3276 0.9576 28790TIP3 OH251474 0.365 1.494 0.678 -1.0247 -0.4678 0.4979 28790TIP3 H151475 0.406 1.416 0.714 0.1304 -0.5041 -0.8153 28790TIP3 H251476 0.281 1.463 0.643 -1.0692 -0.8909 0.9631 28791TIP3 OH251477 2.005 10.517 11.371 0.1077 0.5297 0.0127 28791TIP3 H151478 2.062 10.445 11.343 -1.4400 -0.5259 -0.5253 28791TIP3 H251479 2.038 10.540 11.458 -0.1880 -1.7778 0.8187 28792TIP3 OH251480 10.192 10.717 12.977 -0.3891 0.3580 -0.3214 28792TIP3 H151481 10.183 10.629 12.941 2.0016 0.3188 -0.9616 28792TIP3 H251482 10.254 10.707 13.050 -1.2174 1.2968 0.5482 28793TIP3 OH251483 2.129 1.756 10.137 0.0617 0.0744 0.3691 28793TIP3 H151484 2.059 1.822 10.130 0.2212 0.6586 3.1648 28793TIP3 H251485 2.087 1.681 10.178 0.2971 -0.9784 -1.2305 28794TIP3 OH251486 12.001 11.227 11.061 -0.2086 -0.3861 -0.3077 28794TIP3 H151487 11.999 11.136 11.034 0.1547 -1.1491 2.0297 28794TIP3 H251488 11.911 11.248 11.085 -0.3029 -0.0951 -0.8947 28795TIP3 OH251489 6.444 4.782 8.657 -0.8317 0.1181 -0.5600 28795TIP3 H151490 6.501 4.815 8.726 0.9615 -0.4876 -1.6752 28795TIP3 H251491 6.426 4.858 8.602 -0.1939 0.1036 -0.7946 28796TIP3 OH251492 5.506 8.486 3.630 0.5279 -0.6151 -0.5013 28796TIP3 H151493 5.588 8.511 3.672 1.3960 0.2862 -2.6215 28796TIP3 H251494 5.529 8.413 3.572 -0.4921 -1.3522 -0.0255 28797TIP3 OH251495 1.519 9.049 2.427 0.6855 0.3699 -0.7288 28797TIP3 H151496 1.532 8.970 2.480 1.8040 -0.1278 -1.6942 28797TIP3 H251497 1.459 9.103 2.479 0.1460 -0.9637 0.0998 28798TIP3 OH251498 10.772 9.124 12.374 0.6418 0.3168 -0.7336 28798TIP3 H151499 10.859 9.084 12.379 1.8130 2.8171 1.2088 28798TIP3 H251500 10.712 9.050 12.363 2.8665 -1.6519 -0.3705 28799TIP3 OH251501 10.558 11.841 3.694 0.2363 0.0759 0.2351 28799TIP3 H151502 10.546 11.894 3.615 -2.2180 0.3771 0.7221 28799TIP3 H251503 10.479 11.788 3.699 2.1575 -3.0183 0.3016 28800TIP3 OH251504 3.101 11.947 4.291 0.8607 0.0268 -0.0974 28800TIP3 H151505 3.140 11.931 4.205 -0.3944 -2.2957 -0.3308 28800TIP3 H251506 3.144 11.884 4.349 0.1752 0.0660 0.4702 28801TIP3 OH251507 11.206 11.840 0.236 -0.0410 -0.7721 -0.9570 28801TIP3 H151508 11.146 11.914 0.225 1.6327 0.4675 -2.3137 28801TIP3 H251509 11.155 11.774 0.283 -1.7734 1.0120 -0.2177 28802TIP3 OH251510 2.099 2.303 0.067 0.0463 0.3479 0.6375 28802TIP3 H151511 2.137 2.220 0.093 2.3033 0.8027 -0.9591 28802TIP3 H251512 2.016 2.279 0.026 -0.0206 -0.9628 1.4710 28803TIP3 OH251513 1.694 2.528 13.817 0.0190 -0.5168 0.2253 28803TIP3 H151514 1.774 2.556 13.863 -1.9790 1.4830 2.7864 28803TIP3 H251515 1.710 2.437 13.794 3.2740 -0.0103 0.0011 28804TIP3 OH251516 0.747 11.442 11.621 -0.5478 0.0483 -0.1382 28804TIP3 H151517 0.658 11.407 11.622 -1.5924 2.4418 1.6711 28804TIP3 H251518 0.735 11.537 11.631 2.1910 0.5440 -0.8048 28805TIP3 OH251519 11.491 2.631 2.545 -0.5341 0.6740 -0.0930 28805TIP3 H151520 11.544 2.551 2.535 -1.1455 0.4293 -1.7307 28805TIP3 H251521 11.412 2.601 2.590 -0.8332 0.3024 -0.8461 28806TIP3 OH251522 10.512 11.985 3.458 0.1384 -0.5574 -0.3012 28806TIP3 H151523 10.582 12.044 3.430 0.6758 -1.1613 -0.2376 28806TIP3 H251524 10.473 11.954 3.376 -0.6797 0.4897 -0.3388 28807TIP3 OH251525 9.906 3.577 9.171 0.2139 0.1089 0.1124 28807TIP3 H151526 9.991 3.573 9.127 0.3503 0.6088 0.3150 28807TIP3 H251527 9.880 3.486 9.182 1.6042 -0.1382 1.7253 28808TIP3 OH251528 9.690 5.305 10.435 0.6858 -0.2027 -0.4222 28808TIP3 H151529 9.766 5.268 10.480 1.2231 -0.0684 -1.1946 28808TIP3 H251530 9.635 5.340 10.505 1.3053 -0.3656 0.1555 28809TIP3 OH251531 11.650 5.278 9.423 0.4201 -0.0551 0.0380 28809TIP3 H151532 11.636 5.366 9.386 -0.1066 -0.2605 -0.2583 28809TIP3 H251533 11.579 5.225 9.386 -2.5010 0.5284 4.1261 28810TIP3 OH251534 1.993 10.943 3.859 0.1925 0.3898 -0.7069 28810TIP3 H151535 1.976 11.022 3.809 -0.2038 0.2602 -0.7830 28810TIP3 H251536 1.975 10.871 3.798 -1.6507 0.1992 -0.0045 28811TIP3 OH251537 0.955 8.727 4.948 -0.5257 -0.0161 -0.5159 28811TIP3 H151538 0.859 8.728 4.943 -0.5386 -1.7988 -1.5705 28811TIP3 H251539 0.975 8.776 5.028 -2.4174 -1.1427 0.7392 28812TIP3 OH251540 3.076 5.796 11.258 0.0475 0.2123 -0.5293 28812TIP3 H151541 3.022 5.866 11.222 1.1608 0.7062 -1.3313 28812TIP3 H251542 3.154 5.796 11.202 -0.3451 -2.3432 -1.1878 28813TIP3 OH251543 4.781 10.391 3.962 -0.1704 0.2393 -0.1778 28813TIP3 H151544 4.792 10.454 3.890 -0.8177 0.3436 -0.1957 28813TIP3 H251545 4.707 10.425 4.012 -0.7662 -0.7038 -0.3967 28814TIP3 OH251546 11.116 4.318 2.533 0.2269 -0.3563 0.1141 28814TIP3 H151547 11.058 4.349 2.464 -1.7111 0.4116 1.9747 28814TIP3 H251548 11.204 4.344 2.504 -0.7661 2.1766 -0.9423 28815TIP3 OH251549 0.714 1.932 3.980 -0.1457 -0.0905 -0.4163 28815TIP3 H151550 0.771 1.964 4.050 -0.0474 -0.1620 -0.4631 28815TIP3 H251551 0.654 1.871 4.022 -0.3679 0.1911 -0.3155 28816TIP3 OH251552 4.396 4.933 0.703 0.0151 -0.6910 0.3117 28816TIP3 H151553 4.407 4.981 0.621 -0.0042 1.8637 1.7036 28816TIP3 H251554 4.482 4.893 0.719 1.1444 1.7051 0.7012 28817TIP3 OH251555 3.621 2.759 2.761 0.2803 0.2777 -0.3440 28817TIP3 H151556 3.593 2.850 2.746 -1.8605 0.3238 2.8770 28817TIP3 H251557 3.682 2.765 2.835 -2.4482 -1.0084 2.2248 28818TIP3 OH251558 1.929 1.648 4.248 -0.0407 0.0400 -0.2069 28818TIP3 H151559 2.021 1.623 4.243 -0.6649 -2.4823 -0.7804 28818TIP3 H251560 1.920 1.690 4.334 1.2773 -1.6055 0.7975 28819TIP3 OH251561 8.223 5.951 10.949 -0.0022 -0.3008 -0.3190 28819TIP3 H151562 8.163 5.949 11.023 -3.4514 1.0772 -2.8271 28819TIP3 H251563 8.243 5.858 10.932 0.9683 -0.6383 2.2663 28820TIP3 OH251564 11.858 6.941 13.750 -0.3344 0.1890 0.3099 28820TIP3 H151565 11.763 6.945 13.741 -0.2893 -0.4304 -0.4947 28820TIP3 H251566 11.892 6.992 13.676 -0.0323 -0.3763 0.0533 28821TIP3 OH251567 6.416 1.733 13.701 0.4354 0.0305 0.0701 28821TIP3 H151568 6.439 1.779 13.782 2.9813 0.9977 -1.1080 28821TIP3 H251569 6.446 1.791 13.631 -1.4604 -0.8910 -1.6114 28822TIP3 OH251570 0.896 0.881 4.157 0.3257 0.7667 -0.3471 28822TIP3 H151571 0.947 0.923 4.226 1.3939 -0.8697 -0.0987 28822TIP3 H251572 0.957 0.874 4.083 -0.7583 2.3666 -1.4760 28823TIP3 OH251573 10.689 4.690 4.202 -0.2186 -0.1666 0.0294 28823TIP3 H151574 10.728 4.735 4.278 0.6284 0.7802 -0.9284 28823TIP3 H251575 10.738 4.724 4.127 -2.4373 0.5516 -1.1891 28824TIP3 OH251576 6.439 4.359 2.460 0.7875 -0.3723 -0.2357 28824TIP3 H151577 6.448 4.265 2.476 0.2722 -0.1018 1.9826 28824TIP3 H251578 6.347 4.370 2.438 0.7318 -0.3312 0.0150 28825TIP3 OH251579 3.479 12.135 13.917 0.3083 0.4943 0.0412 28825TIP3 H151580 3.434 12.170 13.840 1.4866 -0.4135 -1.0972 28825TIP3 H251581 3.567 12.173 13.913 0.1070 1.1461 1.4546 28826TIP3 OH251582 6.630 7.145 10.065 -0.1612 -0.1505 0.2428 28826TIP3 H151583 6.537 7.132 10.083 -0.0281 0.7758 1.7900 28826TIP3 H251584 6.646 7.237 10.086 1.3073 -0.5323 0.9666 28827TIP3 OH251585 3.417 5.014 1.531 -0.0985 -0.7365 -0.3367 28827TIP3 H151586 3.347 4.968 1.577 -2.0563 1.0932 -1.3019 28827TIP3 H251587 3.482 5.033 1.599 -0.5780 -2.3557 0.6225 28828TIP3 OH251588 3.504 5.407 2.050 -0.1528 -0.2350 -0.3580 28828TIP3 H151589 3.460 5.436 1.970 0.6444 -2.4176 -1.6908 28828TIP3 H251590 3.442 5.425 2.120 -2.5574 -1.7569 -1.9573 28829TIP3 OH251591 7.091 5.361 13.626 -0.4124 0.2451 -0.7335 28829TIP3 H151592 7.171 5.412 13.628 -0.5866 0.5168 -0.6637 28829TIP3 H251593 7.023 5.420 13.659 -1.0690 0.8098 -2.8822 28830TIP3 OH251594 9.190 4.779 0.648 -0.2836 0.2925 -0.1759 28830TIP3 H151595 9.191 4.842 0.721 0.2087 -0.4697 0.4934 28830TIP3 H251596 9.191 4.834 0.570 -0.6070 1.1293 0.3856 28831TIP3 OH251597 1.041 3.395 0.525 -0.3222 -0.0758 0.1598 28831TIP3 H151598 1.013 3.479 0.561 -0.3106 -0.4769 1.1176 28831TIP3 H251599 1.108 3.363 0.586 -0.0751 -0.6237 -0.3826 28832TIP3 OH251600 8.352 4.602 2.790 0.4932 0.1379 -0.8813 28832TIP3 H151601 8.358 4.689 2.750 0.1764 0.5193 -0.1226 28832TIP3 H251602 8.327 4.619 2.881 2.2195 -0.6502 -0.2086 28833TIP3 OH251603 1.852 3.551 13.930 -0.4233 0.1660 0.1596 28833TIP3 H151604 1.928 3.524 13.981 -1.6066 -2.0118 0.9211 28833TIP3 H251605 1.885 3.558 13.840 1.1476 1.6415 0.7951 28834TIP3 OH251606 9.722 3.836 11.320 0.1685 -0.4421 -0.5125 28834TIP3 H151607 9.804 3.882 11.335 -0.9181 1.6427 -0.5166 28834TIP3 H251608 9.695 3.864 11.232 -1.5882 0.7694 0.3368 28835TIP3 OH251609 0.426 8.768 2.822 -0.1667 -0.3697 0.4929 28835TIP3 H151610 0.430 8.689 2.766 -2.7154 1.7945 -3.1988 28835TIP3 H251611 0.334 8.774 2.847 -0.5132 2.4001 -1.0915 28836TIP3 OH251612 9.271 7.537 1.126 -0.4067 0.2900 0.0195 28836TIP3 H151613 9.198 7.475 1.136 -0.3108 0.3502 1.3181 28836TIP3 H251614 9.348 7.482 1.114 -0.5430 0.2006 -0.4492 28837TIP3 OH251615 4.268 5.540 3.298 0.2348 0.2758 -0.2364 28837TIP3 H151616 4.202 5.595 3.340 -0.8442 -1.1123 -0.0414 28837TIP3 H251617 4.347 5.553 3.349 0.1983 2.1329 -0.5946 28838TIP3 OH251618 0.379 0.307 0.177 -0.0931 -0.5603 -0.2989 28838TIP3 H151619 0.349 0.355 0.100 -0.8664 -2.0468 -0.9634 28838TIP3 H251620 0.474 0.315 0.175 -0.0763 -0.9222 -1.6391 28839TIP3 OH251621 11.090 12.099 4.342 0.1840 0.5095 0.5479 28839TIP3 H151622 11.047 12.027 4.296 0.4533 0.3237 0.5916 28839TIP3 H251623 11.174 12.110 4.296 0.7037 -0.0443 1.3494 28840TIP3 OH251624 11.038 10.899 5.240 -0.5540 0.3059 0.1780 28840TIP3 H151625 11.068 10.941 5.320 0.9990 0.8741 -0.6731 28840TIP3 H251626 10.943 10.914 5.239 -0.7081 -0.2880 2.2131 28841TIP3 OH251627 9.305 10.803 1.209 -0.0564 0.2489 -0.1128 28841TIP3 H151628 9.337 10.880 1.254 1.7928 -0.7350 0.3522 28841TIP3 H251629 9.233 10.835 1.154 0.6236 2.2635 0.1024 28842TIP3 OH251630 6.958 1.914 10.761 0.4070 -0.4376 0.0061 28842TIP3 H151631 7.048 1.892 10.737 0.5830 -1.0022 1.1317 28842TIP3 H251632 6.952 1.892 10.854 -0.8789 -0.3391 -0.0402 28843TIP3 OH251633 6.837 7.345 12.140 0.2816 -0.1354 -0.2529 28843TIP3 H151634 6.909 7.373 12.196 1.9957 -2.7764 -0.9550 28843TIP3 H251635 6.777 7.299 12.199 -0.6250 1.5749 0.2297 28844TIP3 OH251636 3.450 4.701 4.390 0.1429 0.1741 -0.1693 28844TIP3 H151637 3.542 4.724 4.396 0.3812 -0.8594 0.4460 28844TIP3 H251638 3.435 4.641 4.464 -0.5553 -1.1236 -1.3083 28845TIP3 OH251639 1.725 1.369 0.265 -0.1146 -0.0998 0.4107 28845TIP3 H151640 1.797 1.383 0.204 -1.6761 0.6167 -1.3640 28845TIP3 H251641 1.767 1.342 0.346 2.0815 -0.6724 -0.8433 28846TIP3 OH251642 7.443 2.785 12.327 -0.2048 -0.3131 0.2297 28846TIP3 H151643 7.356 2.780 12.288 -0.5669 -0.0883 0.9864 28846TIP3 H251644 7.497 2.827 12.260 -1.1159 1.2954 0.4483 28847TIP3 OH251645 6.715 3.020 2.664 0.5839 0.0833 -0.4664 28847TIP3 H151646 6.790 2.982 2.711 -0.7322 0.0008 1.6998 28847TIP3 H251647 6.753 3.089 2.611 2.2088 0.0899 0.6239 28848TIP3 OH251648 10.934 6.714 1.194 0.7684 -0.2469 -0.3212 28848TIP3 H151649 10.948 6.807 1.213 0.7232 0.0652 -1.6998 28848TIP3 H251650 11.021 6.680 1.176 0.7035 -0.2921 -0.5562 28849TIP3 OH251651 0.099 6.824 4.135 0.6587 0.4627 0.0000 28849TIP3 H151652 0.146 6.827 4.219 -0.0246 0.3175 0.3962 28849TIP3 H251653 0.164 6.793 4.073 0.9783 -0.1511 0.6251 28850TIP3 OH251654 11.794 8.694 10.141 -0.6341 0.0773 0.1655 28850TIP3 H151655 11.754 8.661 10.222 -0.9723 -1.0717 -0.4410 28850TIP3 H251656 11.722 8.699 10.079 -0.5060 1.6051 0.0928 28851TIP3 OH251657 11.395 3.301 2.419 -0.4872 -0.0372 0.9145 28851TIP3 H151658 11.307 3.268 2.438 0.5023 -3.0430 0.7714 28851TIP3 H251659 11.451 3.260 2.485 1.2856 -1.0489 -1.1169 28852TIP3 OH251660 3.680 8.113 3.796 0.0867 -0.3668 -0.0751 28852TIP3 H151661 3.765 8.116 3.839 0.6803 -0.6247 -1.2118 28852TIP3 H251662 3.685 8.040 3.736 -0.9352 -0.3677 -0.1873 28853TIP3 OH251663 5.226 2.953 4.027 0.5083 0.2153 -0.1843 28853TIP3 H151664 5.291 2.982 3.963 -0.2539 1.7886 -0.2952 28853TIP3 H251665 5.224 3.023 4.092 0.1454 -0.6263 0.7265 28854TIP3 OH251666 4.525 9.330 10.258 0.4900 0.1398 -0.2545 28854TIP3 H151667 4.595 9.343 10.194 2.1305 -2.3109 0.8912 28854TIP3 H251668 4.468 9.265 10.217 0.2747 0.2845 -0.1797 28855TIP3 OH251669 7.974 9.000 4.718 0.1772 -0.7754 -0.5471 28855TIP3 H151670 7.955 9.067 4.783 0.6433 -1.1758 0.0191 28855TIP3 H251671 7.929 9.029 4.639 -0.5577 -0.3830 0.0085 28856TIP3 OH251672 10.568 5.228 10.590 0.2326 -0.2796 0.0347 28856TIP3 H151673 10.642 5.222 10.531 -0.3385 2.0232 -1.0220 28856TIP3 H251674 10.491 5.214 10.535 -0.2398 0.0517 0.5920 28857TIP3 OH251675 6.425 10.046 3.163 0.9035 -0.3350 0.2059 28857TIP3 H151676 6.443 10.022 3.072 0.2353 -2.0707 0.4961 28857TIP3 H251677 6.483 9.990 3.215 1.6312 0.9815 0.8571 28858TIP3 OH251678 6.342 9.790 4.031 -0.2197 0.4344 1.1461 28858TIP3 H151679 6.381 9.798 4.118 -1.2707 -1.7570 1.9095 28858TIP3 H251680 6.273 9.724 4.042 -0.9658 0.7344 -1.1686 28859TIP3 OH251681 9.681 4.209 0.104 0.2470 -0.5509 -0.2562 28859TIP3 H151682 9.638 4.173 0.026 0.6015 -0.1787 -0.6313 28859TIP3 H251683 9.720 4.291 0.074 -1.8947 1.0047 0.9372 28860TIP3 OH251684 0.144 11.697 12.879 -0.3709 -0.0357 -0.4109 28860TIP3 H151685 0.224 11.647 12.891 1.2527 2.3252 -0.7015 28860TIP3 H251686 0.158 11.745 12.797 -1.6914 1.0867 -0.0143 28861TIP3 OH251687 1.417 10.516 12.559 -0.7911 0.2221 0.0913 28861TIP3 H151688 1.453 10.429 12.579 0.5622 0.2841 -1.7776 28861TIP3 H251689 1.477 10.551 12.493 0.5605 3.9013 2.9545 28862TIP3 OH251690 6.902 1.492 11.759 0.5671 -0.1586 0.0520 28862TIP3 H151691 6.989 1.530 11.755 0.1483 0.8638 0.3207 28862TIP3 H251692 6.851 1.553 11.812 0.3777 -2.1352 2.3283 28863TIP3 OH251693 3.977 9.678 13.817 0.0114 0.6609 -0.1409 28863TIP3 H151694 3.934 9.608 13.768 0.9652 -1.4352 1.8250 28863TIP3 H251695 4.068 9.650 13.824 -0.0973 0.6954 2.9565 28864TIP3 OH251696 2.613 7.269 13.539 -0.3815 -0.1331 -0.3379 28864TIP3 H151697 2.614 7.246 13.446 -1.0283 0.1364 -0.4143 28864TIP3 H251698 2.704 7.289 13.559 -0.4923 1.5127 -1.3427 28865TIP3 OH251699 9.787 7.775 12.267 0.0253 -0.7040 -0.3583 28865TIP3 H151700 9.861 7.733 12.309 0.8354 -1.1576 -2.1591 28865TIP3 H251701 9.799 7.868 12.285 0.4639 -0.8666 0.2166 28866TIP3 OH251702 1.350 7.438 0.228 0.3992 0.1743 0.3924 28866TIP3 H151703 1.362 7.468 0.138 0.8988 -0.6213 0.1835 28866TIP3 H251704 1.313 7.514 0.273 -0.6146 0.3418 -0.6573 28867TIP3 OH251705 4.665 5.213 0.793 -0.0461 0.2495 -0.2411 28867TIP3 H151706 4.724 5.187 0.864 0.8297 2.2447 -0.1693 28867TIP3 H251707 4.580 5.224 0.835 -0.3602 -1.8665 -0.1943 28868TIP3 OH251708 4.318 12.024 2.000 0.0916 -0.3437 0.2157 28868TIP3 H151709 4.238 11.980 1.973 0.2676 -0.3247 -0.3494 28868TIP3 H251710 4.342 12.078 1.925 -1.0571 2.0736 1.4398 28869TIP3 OH251711 3.682 11.694 12.174 0.5073 -0.1835 -0.6191 28869TIP3 H151712 3.629 11.767 12.206 0.0115 -0.5472 -0.6061 28869TIP3 H251713 3.685 11.632 12.247 -0.1868 -0.7747 -1.0732 28870TIP3 OH251714 2.991 9.786 10.865 0.4299 -0.4412 -0.1171 28870TIP3 H151715 2.951 9.856 10.917 -0.0809 -0.0108 -1.0647 28870TIP3 H251716 3.084 9.790 10.886 0.3288 0.1833 0.2283 28871TIP3 OH251717 5.253 7.052 13.587 -0.1226 0.2438 -0.4031 28871TIP3 H151718 5.227 7.071 13.677 -1.0645 -0.4214 -0.5237 28871TIP3 H251719 5.177 7.078 13.534 -0.3921 -1.2605 -0.8108 28872TIP3 OH251720 10.306 11.902 8.590 -0.0092 -0.3706 0.1448 28872TIP3 H151721 10.309 11.936 8.501 0.9889 -0.5731 0.0840 28872TIP3 H251722 10.280 11.977 8.644 1.9404 0.4850 -0.0108 28873TIP3 OH251723 0.530 5.675 1.450 0.6280 0.0513 -0.0380 28873TIP3 H151724 0.597 5.617 1.414 1.1939 1.5188 -1.5082 28873TIP3 H251725 0.448 5.647 1.409 0.8285 0.0014 -0.4070 28874TIP3 OH251726 9.631 1.934 12.406 -0.3634 -0.1187 0.0213 28874TIP3 H151727 9.597 1.984 12.479 0.1879 1.0481 -0.4979 28874TIP3 H251728 9.563 1.939 12.339 -1.7850 -2.8950 1.1020 28875TIP3 OH251729 3.579 2.992 13.045 0.5462 0.8053 -0.3062 28875TIP3 H151730 3.573 3.082 13.076 -0.3249 1.0340 -1.0675 28875TIP3 H251731 3.662 2.987 12.998 0.8163 1.0788 0.1452 28876TIP3 OH251732 0.322 1.817 11.666 -0.4886 0.2110 -0.4065 28876TIP3 H151733 0.344 1.898 11.622 0.5968 -0.7649 -1.7222 28876TIP3 H251734 0.364 1.748 11.614 -1.0348 -1.1693 0.8907 28877TIP3 OH251735 6.019 3.581 14.199 -0.2282 0.3436 0.2363 28877TIP3 H151736 5.956 3.637 0.012 -1.1296 -1.6706 1.5566 28877TIP3 H251737 6.092 3.573 0.026 0.0703 0.3933 -0.1172 28878TIP3 OH251738 5.838 9.209 8.566 0.7169 0.3103 -0.5689 28878TIP3 H151739 5.911 9.202 8.626 1.7131 1.4135 -1.6006 28878TIP3 H251740 5.829 9.122 8.528 2.7263 0.5450 -1.7594 28879TIP3 OH251741 3.397 11.048 0.556 -0.6913 0.2235 -0.0912 28879TIP3 H151742 3.390 11.134 0.597 6.0130 0.7731 1.1176 28879TIP3 H251743 3.416 11.068 0.464 1.3832 0.2885 0.2901 28880TIP3 OH251744 4.339 6.629 3.104 0.4469 0.1792 0.7343 28880TIP3 H151745 4.423 6.609 3.145 1.1366 1.7186 0.1679 28880TIP3 H251746 4.346 6.593 3.016 0.1335 -0.5205 0.9916 28881TIP3 OH251747 8.167 10.163 10.123 0.2406 0.1807 -0.1653 28881TIP3 H151748 8.245 10.216 10.107 -0.0972 0.2773 -1.6330 28881TIP3 H251749 8.119 10.211 10.191 2.0321 -0.5368 1.7075 28882TIP3 OH251750 1.476 7.527 14.203 0.0296 0.5102 -0.0233 28882TIP3 H151751 1.402 7.552 14.149 -1.4194 -1.6833 0.8084 28882TIP3 H251752 1.539 7.490 14.141 -1.3361 -1.3618 -0.4024 28883TIP3 OH251753 1.072 3.828 3.951 0.3380 -0.7199 -0.0213 28883TIP3 H151754 1.009 3.768 3.992 2.2418 -3.3225 -0.6180 28883TIP3 H251755 1.143 3.835 4.015 1.5158 -1.6212 -1.1731 28884TIP3 OH251756 7.415 11.307 4.485 0.4784 0.2143 0.5915 28884TIP3 H151757 7.479 11.378 4.480 0.7997 -0.0849 0.4999 28884TIP3 H251758 7.358 11.321 4.409 1.3567 -0.4151 -0.2047 28885TIP3 OH251759 10.796 7.200 3.623 -0.0339 -0.0365 0.0456 28885TIP3 H151760 10.850 7.127 3.654 -0.0933 -0.3126 -0.4977 28885TIP3 H251761 10.859 7.270 3.606 -0.0446 0.3070 1.2793 28886TIP3 OH251762 6.347 4.754 13.692 0.1963 -0.2801 0.0176 28886TIP3 H151763 6.400 4.785 13.619 -1.1232 -0.2262 -0.9632 28886TIP3 H251764 6.338 4.660 13.677 -0.9204 -0.1124 -0.5008 28887TIP3 OH251765 9.392 1.934 11.608 -0.2960 -0.2193 -0.5997 28887TIP3 H151766 9.404 2.022 11.644 2.8303 -1.3817 1.6598 28887TIP3 H251767 9.320 1.897 11.660 2.5286 -1.0113 3.1732 28888TIP3 OH251768 11.749 9.506 1.123 -0.6181 -0.4098 0.3858 28888TIP3 H151769 11.795 9.589 1.136 0.4346 -0.9640 0.3533 28888TIP3 H251770 11.768 9.483 1.032 -1.3870 -0.4154 0.2182 28889TIP3 OH251771 4.540 6.306 13.761 0.1135 -0.8060 -0.3542 28889TIP3 H151772 4.615 6.247 13.761 -0.1759 -1.1818 -0.9138 28889TIP3 H251773 4.464 6.248 13.759 -0.2657 -0.4898 1.9940 28890TIP3 OH251774 6.400 3.489 9.413 -0.8885 0.9007 -0.3586 28890TIP3 H151775 6.312 3.454 9.396 -0.6489 0.5636 -0.9293 28890TIP3 H251776 6.459 3.417 9.390 -0.4351 1.3329 -0.5678 28891TIP3 OH251777 4.056 10.570 11.435 0.5361 -0.7181 -0.3511 28891TIP3 H151778 4.146 10.539 11.426 -0.0284 -2.2525 -1.1325 28891TIP3 H251779 4.009 10.528 11.362 -0.8470 -0.0932 0.1389 28892TIP3 OH251780 5.089 7.186 2.341 0.0278 -0.3775 -0.1626 28892TIP3 H151781 5.083 7.091 2.348 -0.1708 -0.5111 -1.7103 28892TIP3 H251782 5.183 7.203 2.331 0.1049 -0.3678 0.5636 28893TIP3 OH251783 0.574 4.859 4.134 -0.0126 0.2146 0.1261 28893TIP3 H151784 0.636 4.816 4.192 -0.2293 0.8549 0.8503 28893TIP3 H251785 0.489 4.823 4.158 -0.1518 0.7740 0.4953 28894TIP3 OH251786 6.766 4.722 1.081 -0.0037 0.1359 -0.3884 28894TIP3 H151787 6.820 4.789 1.040 0.7191 -0.7002 -0.8453 28894TIP3 H251788 6.776 4.737 1.175 2.5640 -1.1257 -0.3943 28895TIP3 OH251789 0.701 9.452 9.706 -0.0146 -0.1191 -1.0106 28895TIP3 H151790 0.637 9.412 9.765 -0.1671 -1.5587 -2.0747 28895TIP3 H251791 0.666 9.435 9.618 1.6514 -0.6888 -1.6113 28896TIP3 OH251792 9.329 2.360 4.327 0.7146 -0.2249 0.4240 28896TIP3 H151793 9.267 2.299 4.368 0.2085 -1.0712 -1.4520 28896TIP3 H251794 9.385 2.304 4.273 1.7257 0.7671 0.4072 28897TIP3 OH251795 8.058 10.478 2.006 -0.1874 0.0786 0.0248 28897TIP3 H151796 8.040 10.502 2.097 -0.9997 -0.3150 -0.0272 28897TIP3 H251797 8.153 10.482 1.999 -0.2047 2.1169 0.3353 28898TIP3 OH251798 4.713 5.461 12.566 0.0769 0.0762 -0.2552 28898TIP3 H151799 4.637 5.439 12.512 -0.8822 1.7761 0.3341 28898TIP3 H251800 4.678 5.478 12.653 0.5958 3.7694 -0.5956 28899TIP3 OH251801 7.618 5.973 0.507 -0.1039 -0.6265 -0.4164 28899TIP3 H151802 7.545 5.953 0.448 -0.3662 0.0312 -0.3118 28899TIP3 H251803 7.594 6.054 0.550 0.5933 -0.5171 -0.2177 28900TIP3 OH251804 7.817 12.228 9.389 0.3918 -0.1603 0.2851 28900TIP3 H151805 7.766 0.017 9.325 1.0745 -0.2205 -0.3119 28900TIP3 H251806 7.784 12.138 9.380 -0.5319 0.0828 1.0578 28901TIP3 OH251807 11.681 4.684 4.071 -0.9091 -0.9799 0.2088 28901TIP3 H151808 11.757 4.698 4.015 -0.6142 2.6711 1.2572 28901TIP3 H251809 11.606 4.689 4.010 -0.5904 2.7889 -0.1556 28902TIP3 OH251810 6.851 6.425 0.760 -0.6579 0.8384 -0.2795 28902TIP3 H151811 6.787 6.467 0.703 0.2949 0.2882 -1.8267 28902TIP3 H251812 6.909 6.377 0.700 0.8719 0.8727 1.0942 28903TIP3 OH251813 0.134 6.459 10.885 -0.0338 -0.7926 0.2442 28903TIP3 H151814 0.107 6.408 10.961 -1.0443 0.4459 0.7545 28903TIP3 H251815 0.100 6.547 10.902 1.1139 -0.0992 -0.8982 28904TIP3 OH251816 4.302 8.639 0.975 0.3350 1.4512 -0.0687 28904TIP3 H151817 4.261 8.628 0.889 0.2063 2.0889 -0.0994 28904TIP3 H251818 4.380 8.692 0.958 -0.1765 2.3511 0.3207 28905TIP3 OH251819 4.149 3.807 1.094 0.4072 -0.1266 -0.0535 28905TIP3 H151820 4.097 3.886 1.080 0.3260 -0.3844 -1.3974 28905TIP3 H251821 4.119 3.773 1.178 -0.9957 0.1839 -0.4017 28906TIP3 OH251822 8.771 2.798 9.963 0.6752 -0.1878 -0.9336 28906TIP3 H151823 8.710 2.867 9.990 2.5055 1.0799 0.2080 28906TIP3 H251824 8.801 2.825 9.877 0.6546 -0.1082 -0.9158 28907TIP3 OH251825 0.804 2.662 0.563 0.4197 0.3968 -0.1229 28907TIP3 H151826 0.801 2.758 0.556 0.4162 0.3980 -0.1049 28907TIP3 H251827 0.817 2.646 0.656 1.3716 0.3981 -0.2465 28908TIP3 OH251828 4.008 10.558 1.252 1.0514 -0.1562 0.5426 28908TIP3 H151829 4.046 10.472 1.234 1.5728 -0.2519 1.9674 28908TIP3 H251830 3.917 10.551 1.222 0.7138 -1.6362 1.7727 28909TIP3 OH251831 9.268 10.149 9.554 -0.5023 0.2152 0.0116 28909TIP3 H151832 9.257 10.220 9.617 -0.8868 0.5271 -0.4019 28909TIP3 H251833 9.269 10.070 9.608 -2.8094 0.3055 0.2813 28910TIP3 OH251834 6.368 7.952 12.606 0.2802 -0.1862 0.0452 28910TIP3 H151835 6.383 8.031 12.658 -0.7859 -0.9134 1.5533 28910TIP3 H251836 6.336 7.888 12.670 -0.9925 -1.1633 -1.5075 28911TIP3 OH251837 7.942 5.879 10.849 0.3845 0.5224 -0.1038 28911TIP3 H151838 7.996 5.952 10.819 0.2313 0.4029 -0.6899 28911TIP3 H251839 7.904 5.843 10.768 0.1148 0.0710 0.2209 28912TIP3 OH251840 6.653 4.104 3.648 0.4245 0.5524 0.2197 28912TIP3 H151841 6.595 4.150 3.588 0.1493 2.2259 1.6691 28912TIP3 H251842 6.618 4.125 3.735 0.5763 -2.0638 0.9975 28913TIP3 OH251843 5.383 7.643 2.197 0.8414 -0.4396 -0.3893 28913TIP3 H151844 5.423 7.597 2.122 1.0073 -0.5582 -0.2286 28913TIP3 H251845 5.451 7.643 2.264 0.8793 0.1398 -0.4228 28914TIP3 OH251846 8.974 11.499 2.973 0.1155 -0.1507 0.5707 28914TIP3 H151847 9.069 11.499 2.965 0.2473 -1.1081 1.7489 28914TIP3 H251848 8.957 11.543 3.057 -0.0499 -4.7617 3.2770 28915TIP3 OH251849 0.998 0.620 4.422 0.0339 0.0790 -0.2571 28915TIP3 H151850 1.070 0.559 4.410 0.4904 0.8635 -1.7964 28915TIP3 H251851 0.930 0.569 4.467 2.1292 -0.2070 2.9617 28916TIP3 OH251852 3.250 10.450 4.085 0.0866 -0.3066 -0.2052 28916TIP3 H151853 3.313 10.414 4.148 0.3047 -2.0989 -1.3610 28916TIP3 H251854 3.268 10.403 4.004 -2.3283 -0.4425 -0.7395 28917TIP3 OH251855 6.079 11.713 3.156 0.3335 -0.4690 0.4442 28917TIP3 H151856 6.141 11.726 3.228 -0.0458 -0.9018 0.8506 28917TIP3 H251857 6.097 11.625 3.123 0.1433 -0.4781 0.3603 28918TIP3 OH251858 11.984 8.427 4.156 -0.4619 -0.5152 -0.3420 28918TIP3 H151859 11.992 8.333 4.171 0.7483 -0.0532 2.5657 28918TIP3 H251860 12.074 8.459 4.155 -0.8664 0.6918 -0.9493 28919TIP3 OH251861 4.933 9.087 9.188 0.0944 -0.2699 0.2990 28919TIP3 H151862 4.858 9.093 9.129 -2.1368 1.3435 3.0315 28919TIP3 H251863 4.917 9.006 9.238 -0.3982 0.5316 1.4944 28920TIP3 OH251864 5.590 0.106 3.979 0.2973 -0.7067 -0.4749 28920TIP3 H151865 5.602 0.185 3.927 1.4568 -2.1653 -2.5533 28920TIP3 H251866 5.658 0.110 4.046 -2.6965 2.4098 2.8410 28921TIP3 OH251867 1.069 5.457 0.311 -0.1726 0.5624 0.2243 28921TIP3 H151868 1.148 5.510 0.322 1.5274 -1.7213 -0.1968 28921TIP3 H251869 1.066 5.403 0.390 -1.2420 0.5002 0.1556 28922TIP3 OH251870 8.931 10.148 0.367 -0.4194 -0.1067 -0.0262 28922TIP3 H151871 9.006 10.136 0.308 -0.6945 -3.0145 0.0968 28922TIP3 H251872 8.863 10.185 0.310 -0.3193 -1.7749 -1.3132 28923TIP3 OH251873 11.406 2.180 12.679 -0.3893 0.0268 -0.0392 28923TIP3 H151874 11.411 2.161 12.772 -0.1426 0.8964 0.1384 28923TIP3 H251875 11.400 2.276 12.674 -0.3052 0.0018 -0.9137 28924TIP3 OH251876 10.171 0.059 3.791 0.7037 0.3441 0.7808 28924TIP3 H151877 10.232 0.007 3.740 -1.4400 -1.1524 -0.4394 28924TIP3 H251878 10.226 0.121 3.839 3.3267 -2.2288 1.4003 28925TIP3 OH251879 10.131 12.109 10.647 -0.1147 0.4702 -0.6368 28925TIP3 H151880 10.036 12.108 10.636 -0.1687 -1.1041 -0.2269 28925TIP3 H251881 10.166 12.072 10.566 0.0570 -0.5458 -0.1053 28926TIP3 OH251882 4.287 11.400 13.610 -0.5225 0.5991 0.3479 28926TIP3 H151883 4.254 11.477 13.657 -0.7434 -0.2606 1.6256 28926TIP3 H251884 4.307 11.337 13.678 0.8039 -0.0536 -0.6158 28927TIP3 OH251885 7.024 2.309 1.705 0.2750 0.2401 0.3987 28927TIP3 H151886 7.038 2.379 1.769 0.2014 -1.8385 2.8580 28927TIP3 H251887 7.086 2.240 1.731 -1.5190 -1.6955 -0.1473 28928TIP3 OH251888 8.233 6.881 12.726 0.2171 0.2353 0.2050 28928TIP3 H151889 8.255 6.788 12.716 -0.0307 0.1018 0.8716 28928TIP3 H251890 8.315 6.922 12.756 0.4928 0.3459 -0.6571 28929TIP3 OH251891 5.642 11.065 4.744 0.1032 0.5669 -0.7751 28929TIP3 H151892 5.730 11.059 4.705 -0.3117 -0.5210 -1.6204 28929TIP3 H251893 5.638 11.152 4.782 1.2550 0.9460 -1.4691 28930TIP3 OH251894 3.152 3.460 13.247 0.5738 -0.1336 -0.0734 28930TIP3 H151895 3.138 3.427 13.336 0.1668 0.3789 0.0641 28930TIP3 H251896 3.069 3.441 13.202 1.6893 -2.8456 -1.1712 28931TIP3 OH251897 10.471 10.080 4.351 0.6583 0.5657 -0.4292 28931TIP3 H151898 10.380 10.108 4.340 0.0631 -0.3237 1.7941 28931TIP3 H251899 10.507 10.140 4.416 1.4079 0.3400 -0.6248 28932TIP3 OH251900 1.894 11.436 13.329 -0.2914 0.3605 0.1422 28932TIP3 H151901 1.895 11.357 13.383 -2.6363 0.4959 0.4483 28932TIP3 H251902 1.845 11.412 13.251 2.4050 0.3934 -1.6947 28933TIP3 OH251903 11.819 10.938 4.838 0.1770 0.0119 -0.2785 28933TIP3 H151904 11.783 10.881 4.906 0.3777 0.9278 0.6115 28933TIP3 H251905 11.809 10.887 4.757 -1.2657 -0.5725 0.2308 28934TIP3 OH251906 3.732 11.688 4.335 -0.2591 -0.4589 -0.1676 28934TIP3 H151907 3.784 11.764 4.363 -1.7026 0.1185 1.0776 28934TIP3 H251908 3.792 11.639 4.278 0.4735 2.0508 -1.7884 28935TIP3 OH251909 6.831 9.634 12.627 -0.2230 -0.7542 -0.7627 28935TIP3 H151910 6.792 9.598 12.706 -0.3177 0.2099 -0.3607 28935TIP3 H251911 6.856 9.557 12.575 0.0402 -1.3991 0.2928 28936TIP3 OH251912 3.264 6.402 11.394 0.0845 0.0080 -0.2259 28936TIP3 H151913 3.188 6.372 11.445 -0.7036 -0.4488 -1.6019 28936TIP3 H251914 3.225 6.442 11.316 1.2234 1.8940 0.1356 28937TIP3 OH251915 5.952 1.997 2.034 -0.1306 -0.3016 0.6186 28937TIP3 H151916 6.000 2.080 2.034 -2.0319 0.9344 -1.7648 28937TIP3 H251917 6.017 1.932 2.007 1.3072 0.3880 2.1930 28938TIP3 OH251918 9.269 0.913 4.488 0.4455 -0.0271 0.0925 28938TIP3 H151919 9.266 1.002 4.523 0.1891 -0.1563 0.4016 28938TIP3 H251920 9.350 0.911 4.436 1.1073 0.0215 1.0907 28939TIP3 OH251921 2.201 10.211 0.542 -0.5191 0.0292 -0.5632 28939TIP3 H151922 2.119 10.257 0.526 -0.9276 -0.1751 0.7796 28939TIP3 H251923 2.268 10.279 0.542 -0.5191 0.0743 -2.6580 28940TIP3 OH251924 1.709 10.537 0.039 0.2995 0.4559 0.3223 28940TIP3 H151925 1.770 10.606 0.013 0.5796 0.4851 1.0320 28940TIP3 H251926 1.623 10.579 0.037 0.4121 0.6868 0.2526 28941TIP3 OH251927 10.101 1.621 4.388 -0.0580 0.0147 -0.5403 28941TIP3 H151928 10.188 1.624 4.427 -0.4911 -0.1476 0.4910 28941TIP3 H251929 10.055 1.695 4.428 -0.3102 0.2589 -1.2812 28942TIP3 OH251930 6.194 8.340 9.601 0.0417 -0.3291 -0.4617 28942TIP3 H151931 6.260 8.384 9.654 -0.8509 2.1313 -1.2425 28942TIP3 H251932 6.206 8.375 9.513 0.0233 -2.6141 -1.4407 28943TIP3 OH251933 7.505 10.452 14.219 -0.0193 0.2322 0.0959 28943TIP3 H151934 7.536 10.380 0.042 0.3188 0.2076 -0.1223 28943TIP3 H251935 7.512 10.530 0.041 0.6697 0.2635 -0.0320 28944TIP3 OH251936 8.604 9.095 1.064 -0.7185 0.0496 0.5914 28944TIP3 H151937 8.572 9.105 1.154 -1.6772 -1.6508 0.4833 28944TIP3 H251938 8.536 9.044 1.020 -0.4867 1.2445 -1.2485 28945TIP3 OH251939 8.235 4.821 1.711 0.5853 -0.0913 -0.4028 28945TIP3 H151940 8.319 4.859 1.736 0.3601 0.3648 -0.3240 28945TIP3 H251941 8.173 4.856 1.775 0.5185 -1.3182 0.2305 28946TIP3 OH251942 2.726 11.063 2.674 0.1007 -0.3957 0.0416 28946TIP3 H151943 2.657 11.128 2.663 -0.4371 -1.0904 -0.8299 28946TIP3 H251944 2.752 11.071 2.766 -1.8849 -0.8689 0.6794 28947TIP3 OH251945 10.232 1.366 10.332 0.0576 0.2855 -0.0344 28947TIP3 H151946 10.142 1.358 10.364 0.5398 1.1047 1.6234 28947TIP3 H251947 10.285 1.318 10.396 1.0598 2.0302 0.5091 28948TIP3 OH251948 10.438 3.377 3.246 0.0993 0.3323 0.4613 28948TIP3 H151949 10.448 3.339 3.333 1.3946 1.8262 1.0076 28948TIP3 H251950 10.517 3.430 3.233 -0.4741 0.8502 -1.2637 28949TIP3 OH251951 1.200 0.873 3.361 0.1566 0.3384 0.0675 28949TIP3 H151952 1.276 0.930 3.353 0.1544 0.5391 1.2808 28949TIP3 H251953 1.149 0.910 3.432 0.3148 -1.3392 1.1207 28950TIP3 OH251954 12.169 2.483 13.611 0.2993 -0.1907 -0.7092 28950TIP3 H151955 12.101 2.426 13.645 0.5565 0.1490 0.4065 28950TIP3 H251956 12.127 2.568 13.602 0.6928 0.1552 0.5054 28951TIP3 OH251957 10.942 12.153 12.231 0.3810 -0.5701 -0.4044 28951TIP3 H151958 10.944 12.217 12.303 0.1449 0.9753 -1.7042 28951TIP3 H251959 10.878 12.088 12.259 1.6204 -1.0327 1.5718 28952TIP3 OH251960 0.598 10.714 10.548 0.0703 -0.0492 -0.0905 28952TIP3 H151961 0.650 10.651 10.500 -1.2689 -0.7399 -0.6838 28952TIP3 H251962 0.617 10.798 10.506 1.1298 -0.1940 0.0833 28953TIP3 OH251963 5.591 2.047 10.057 0.4666 -0.3497 -0.3138 28953TIP3 H151964 5.588 1.955 10.083 -0.8081 0.1120 1.4428 28953TIP3 H251965 5.511 2.085 10.095 1.0109 1.5017 -0.8925 28954TIP3 OH251966 10.393 4.427 10.013 0.9939 0.8439 -0.8123 28954TIP3 H151967 10.367 4.431 9.921 0.1016 0.2885 -0.6036 28954TIP3 H251968 10.387 4.334 10.036 0.5308 1.0526 -0.0227 28955TIP3 OH251969 11.344 7.937 11.321 -0.0149 -0.5705 0.3219 28955TIP3 H151970 11.349 7.842 11.323 1.4523 -0.5094 0.3634 28955TIP3 H251971 11.308 7.957 11.234 -2.5391 -1.1832 1.1249 28956TIP3 OH251972 0.424 5.090 3.642 -0.5236 -0.3899 0.5686 28956TIP3 H151973 0.419 5.032 3.719 -0.6157 -0.9850 0.1230 28956TIP3 H251974 0.502 5.143 3.658 -0.3544 -0.7340 0.9243 28957TIP3 OH251975 6.004 3.531 3.680 0.0981 -0.3082 0.4770 28957TIP3 H151976 5.964 3.616 3.660 -0.0182 -0.6978 -1.0446 28957TIP3 H251977 5.932 3.468 3.671 0.3223 -0.6493 1.0019 28958TIP3 OH251978 0.253 1.853 11.245 1.0991 0.5030 0.1321 28958TIP3 H151979 0.172 1.870 11.196 0.3075 0.8583 1.5275 28958TIP3 H251980 0.317 1.912 11.206 0.4404 0.9187 -0.3395 28959TIP3 OH251981 0.416 6.812 4.850 -0.4809 0.1332 0.4246 28959TIP3 H151982 0.323 6.834 4.861 -0.6661 -0.3834 -0.0674 28959TIP3 H251983 0.416 6.731 4.799 0.2817 1.6786 -2.2316 28960TIP3 OH251984 3.142 7.569 11.583 0.3855 0.7996 0.1452 28960TIP3 H151985 3.125 7.490 11.532 2.4650 -0.3125 1.0712 28960TIP3 H251986 3.208 7.543 11.647 -0.2017 2.8308 1.6930 28961TIP3 OH251987 5.318 2.098 3.195 -0.7800 -0.1297 -0.2261 28961TIP3 H151988 5.286 2.051 3.272 -1.7919 0.9486 0.0425 28961TIP3 H251989 5.256 2.170 3.183 -0.8557 -0.4589 -2.2588 28962TIP3 OH251990 2.338 3.423 14.143 -0.2112 0.5186 -0.7256 28962TIP3 H151991 2.396 3.348 14.130 -1.7898 -0.8510 -0.1869 28962TIP3 H251992 2.319 3.422 0.004 1.6615 3.1171 -0.2209 28963TIP3 OH251993 6.734 10.938 10.936 -0.3560 -0.3563 0.3171 28963TIP3 H151994 6.744 10.849 10.969 -1.4020 -0.7832 -0.4961 28963TIP3 H251995 6.818 10.958 10.894 -0.5047 -1.3820 -0.4954 28964TIP3 OH251996 1.638 8.655 1.325 0.0231 0.1737 -0.2374 28964TIP3 H151997 1.652 8.666 1.419 1.6564 0.3586 -0.4799 28964TIP3 H251998 1.591 8.571 1.318 -0.3352 0.2776 0.7461 28965TIP3 OH251999 10.128 11.457 12.354 -0.2015 0.0598 0.2454 28965TIP3 H152000 10.219 11.455 12.326 -0.5455 2.3400 -1.3662 28965TIP3 H252001 10.125 11.524 12.422 -1.3671 4.3689 -3.5478 28966TIP3 OH252002 8.287 2.259 10.982 -0.2515 -0.5043 -0.5505 28966TIP3 H152003 8.349 2.255 10.909 0.4043 0.5811 -0.0731 28966TIP3 H252004 8.216 2.315 10.951 1.3977 2.4368 0.5598 28967TIP3 OH252005 6.396 10.885 4.639 -0.0423 -0.5668 -0.1563 28967TIP3 H152006 6.455 10.937 4.584 -0.0476 -1.1353 -0.7081 28967TIP3 H252007 6.349 10.950 4.692 -0.3346 0.0161 -1.1107 28968TIP3 OH252008 5.461 3.490 0.056 0.6824 0.3434 -0.3921 28968TIP3 H152009 5.496 3.421 14.233 -2.3690 0.2029 -2.3074 28968TIP3 H252010 5.413 3.444 0.124 -1.1057 0.5038 -1.4997 28969TIP3 OH252011 9.519 11.883 2.117 0.0980 -0.6281 0.8558 28969TIP3 H152012 9.555 11.827 2.049 0.2650 -0.7275 1.0236 28969TIP3 H252013 9.455 11.938 2.072 0.4933 -0.4166 0.5454 28970TIP3 OH252014 4.842 5.706 0.378 0.2372 0.3047 0.0851 28970TIP3 H152015 4.884 5.642 0.435 -1.2439 -1.0605 -0.2836 28970TIP3 H252016 4.897 5.708 0.300 0.7840 0.1409 0.4642 28971TIP3 OH252017 0.741 1.717 10.618 -0.5124 -0.6216 0.6737 28971TIP3 H152018 0.782 1.631 10.616 -0.1718 -0.4535 0.3665 28971TIP3 H252019 0.657 1.702 10.662 0.2445 -0.7945 2.1029 28972TIP3 OH252020 8.134 1.748 13.336 -0.2903 -0.3105 -0.3093 28972TIP3 H152021 8.122 1.670 13.391 0.1168 -1.2687 -1.5344 28972TIP3 H252022 8.103 1.721 13.249 -0.8581 1.1461 -0.5895 28973TIP3 OH252023 7.926 5.435 11.855 0.1679 -0.2732 -0.2212 28973TIP3 H152024 7.899 5.417 11.764 -1.3400 -0.4384 0.2282 28973TIP3 H252025 7.961 5.352 11.887 -2.0729 -1.1089 0.2508 28974TIP3 OH252026 1.858 11.239 13.128 0.1909 0.1427 -0.1179 28974TIP3 H152027 1.778 11.278 13.163 0.5954 -1.2872 2.6627 28974TIP3 H252028 1.916 11.312 13.112 -1.5843 1.2249 -2.2019 28975TIP3 OH252029 11.040 4.003 0.782 0.3854 0.3814 -0.3547 28975TIP3 H152030 10.947 4.007 0.759 -0.2004 -2.2047 1.1675 28975TIP3 H252031 11.085 3.994 0.698 -1.0974 -1.9378 -0.9825 28976TIP3 OH252032 6.198 0.125 13.488 0.2736 -0.4923 0.2194 28976TIP3 H152033 6.152 0.157 13.566 -0.9703 1.5390 -1.2548 28976TIP3 H252034 6.288 0.156 13.498 -0.1282 0.6697 0.4024 28977TIP3 OH252035 6.606 7.506 13.206 0.0858 -0.0714 0.2975 28977TIP3 H152036 6.598 7.550 13.291 -0.2844 1.7497 -0.6493 28977TIP3 H252037 6.646 7.421 13.228 1.6992 1.0513 2.0986 28978TIP3 OH252038 7.525 6.853 12.074 -0.9938 0.0788 0.5259 28978TIP3 H152039 7.451 6.904 12.042 -1.1088 -0.6290 -0.3775 28978TIP3 H252040 7.537 6.882 12.164 -0.1512 2.7655 -0.3489 28979TIP3 OH252041 2.471 5.697 10.392 0.1188 0.1249 0.0021 28979TIP3 H152042 2.472 5.603 10.372 -0.3793 0.3197 -1.0071 28979TIP3 H252043 2.378 5.721 10.385 0.0215 0.4085 1.7199 28980TIP3 OH252044 4.155 4.110 9.869 -0.0226 -0.0415 -0.6672 28980TIP3 H152045 4.246 4.085 9.884 -0.1228 -1.2727 -1.9298 28980TIP3 H252046 4.104 4.042 9.914 -0.3075 -0.2674 -1.3263 28981TIP3 OH252047 3.529 11.872 0.463 -0.5920 -1.1274 -0.6093 28981TIP3 H152048 3.522 11.909 0.551 0.8002 -1.2150 -0.4474 28981TIP3 H252049 3.440 11.841 0.443 -1.1559 -0.1769 0.3390 28982TIP3 OH252050 10.987 11.720 3.962 0.3499 0.1934 0.3441 28982TIP3 H152051 11.011 11.730 4.054 1.0757 1.6553 0.0165 28982TIP3 H252052 10.968 11.808 3.932 -0.7334 -0.3631 -0.7021 28983TIP3 OH252053 9.444 4.009 3.403 0.0427 0.4180 0.6945 28983TIP3 H152054 9.442 3.966 3.318 -0.4661 0.0804 0.8745 28983TIP3 H252055 9.460 3.938 3.465 0.6972 0.6999 0.8624 28984TIP3 OH252056 2.089 2.049 13.309 -0.1048 -0.0006 -0.2531 28984TIP3 H152057 2.133 1.964 13.298 0.4864 0.2365 0.2257 28984TIP3 H252058 2.060 2.071 13.220 -1.5426 -1.3617 -0.1683 28985TIP3 OH252059 12.177 5.688 11.055 -0.5073 0.5204 -0.3010 28985TIP3 H152060 12.228 5.623 11.008 0.5303 -0.1614 1.6735 28985TIP3 H252061 12.089 5.682 11.018 0.0506 -0.6346 -1.4649 28986TIP3 OH252062 11.006 4.177 3.608 0.4006 0.1564 -0.7013 28986TIP3 H152063 10.964 4.107 3.658 -0.2041 0.4314 -0.8144 28986TIP3 H252064 10.990 4.155 3.517 -1.8337 1.6073 -0.7456 28987TIP3 OH252065 11.359 8.509 9.626 0.2540 0.3513 -0.1868 28987TIP3 H152066 11.291 8.563 9.584 0.0132 0.1338 -0.0790 28987TIP3 H252067 11.312 8.459 9.692 0.7786 1.3908 1.0146 28988TIP3 OH252068 8.408 9.613 2.633 0.5706 0.5205 0.4115 28988TIP3 H152069 8.448 9.571 2.709 0.1124 -1.6129 -0.4792 28988TIP3 H252070 8.482 9.648 2.583 1.0544 -0.1571 0.6459 28989TIP3 OH252071 7.479 2.099 4.439 0.4447 0.0466 -0.2012 28989TIP3 H152072 7.526 2.015 4.430 0.8147 -0.4049 4.0016 28989TIP3 H252073 7.387 2.077 4.425 0.6664 -0.8346 -0.3220 28990TIP3 OH252074 0.500 3.364 3.825 0.4832 -0.0351 -0.2823 28990TIP3 H152075 0.429 3.318 3.780 1.1183 -0.7101 -0.5980 28990TIP3 H252076 0.461 3.393 3.908 0.4923 -2.5368 0.6780 28991TIP3 OH252077 5.791 10.576 1.469 0.1868 0.6041 -0.2449 28991TIP3 H152078 5.815 10.539 1.554 -1.7184 0.4046 0.2445 28991TIP3 H252079 5.840 10.658 1.464 -1.3105 1.7726 2.0830 28992TIP3 OH252080 5.239 10.901 9.472 0.0044 -0.3906 0.3547 28992TIP3 H152081 5.152 10.909 9.511 0.0876 -3.4448 1.3523 28992TIP3 H252082 5.271 10.815 9.499 2.4345 -0.3133 -1.8330 28993TIP3 OH252083 4.805 3.957 3.889 0.4503 0.7191 0.0426 28993TIP3 H152084 4.779 4.045 3.916 1.9011 1.4292 -0.7175 28993TIP3 H252085 4.763 3.945 3.804 1.9234 1.5701 -0.8457 28994TIP3 OH252086 0.208 0.331 10.805 0.0970 0.0383 -0.1560 28994TIP3 H152087 0.254 0.345 10.723 0.9213 0.2660 0.3325 28994TIP3 H252088 0.157 0.411 10.818 0.0346 0.0373 -0.3995 28995TIP3 OH252089 1.076 7.767 2.767 0.1574 0.3152 -0.1996 28995TIP3 H152090 1.131 7.720 2.831 1.2261 1.8928 0.0845 28995TIP3 H252091 1.130 7.772 2.689 -1.0095 -1.2723 -1.1728 28996TIP3 OH252092 5.660 7.190 0.084 -0.1792 -0.2604 0.0630 28996TIP3 H152093 5.598 7.121 0.062 0.4285 -0.1513 -2.2725 28996TIP3 H252094 5.736 7.144 0.122 -1.4531 -0.4132 2.6692 28997TIP3 OH252095 4.603 0.143 0.407 -0.2463 0.1226 -0.0733 28997TIP3 H152096 4.697 0.144 0.423 0.2110 -4.5088 -1.0090 28997TIP3 H252097 4.566 0.104 0.486 -1.1312 0.0204 -0.5284 28998TIP3 OH252098 1.791 7.450 9.074 -0.2065 -0.2088 0.4228 28998TIP3 H152099 1.798 7.520 9.009 1.1484 -1.0766 -0.4311 28998TIP3 H252100 1.875 7.403 9.067 -0.8607 -1.5783 1.3347 28999TIP3 OH252101 5.893 5.900 10.307 -0.1245 0.5689 -0.8895 28999TIP3 H152102 5.899 5.922 10.400 2.9056 0.8347 -1.0677 28999TIP3 H252103 5.889 5.985 10.262 1.9456 0.6037 -1.1054 29000TIP3 OH252104 2.863 8.563 3.557 -0.6346 -0.0004 -0.7930 29000TIP3 H152105 2.823 8.551 3.470 -1.5571 -0.3864 -0.3301 29000TIP3 H252106 2.935 8.500 3.558 1.1535 1.8820 -2.2855 29001TIP3 OH252107 9.116 2.428 11.912 -0.4490 0.2160 0.3940 29001TIP3 H152108 9.150 2.459 11.996 1.6298 -2.6756 0.7773 29001TIP3 H252109 9.181 2.456 11.848 0.7758 -2.0393 0.5731 29002TIP3 OH252110 9.604 7.891 12.771 0.0983 -0.1630 0.4700 29002TIP3 H152111 9.600 7.837 12.850 3.0477 0.5252 1.2130 29002TIP3 H252112 9.611 7.980 12.804 -1.3477 0.4207 -0.6904 29003TIP3 OH252113 10.918 1.744 4.819 0.1688 0.5627 -0.3503 29003TIP3 H152114 10.836 1.779 4.787 -1.3215 -0.0427 2.4689 29003TIP3 H252115 10.968 1.820 4.848 -1.4370 0.7697 2.1862 29004TIP3 OH252116 3.400 2.633 1.990 0.3427 0.2692 -0.0556 29004TIP3 H152117 3.476 2.625 2.047 -0.6767 0.2554 1.3563 29004TIP3 H252118 3.436 2.657 1.904 2.0279 -1.1306 0.2132 29005TIP3 OH252119 0.040 5.246 10.149 0.6627 -0.2398 0.2502 29005TIP3 H152120 12.239 5.302 10.102 1.5587 0.1268 -0.5344 29005TIP3 H252121 0.028 5.159 10.109 -0.6471 -0.6231 1.3909 29006TIP3 OH252122 1.019 4.258 0.157 -0.0935 0.4820 0.2780 29006TIP3 H152123 1.038 4.315 0.082 -2.8078 3.0498 1.2990 29006TIP3 H252124 1.054 4.305 0.232 0.2214 -0.7061 0.8869 29007TIP3 OH252125 4.550 0.514 13.415 0.4136 0.5669 0.3231 29007TIP3 H152126 4.470 0.475 13.380 -0.1623 0.9719 1.1743 29007TIP3 H252127 4.620 0.457 13.384 -0.3400 -0.6995 0.9166 29008TIP3 OH252128 11.587 8.378 13.844 -0.3752 0.4663 -0.6187 29008TIP3 H152129 11.625 8.291 13.852 0.3222 0.7340 -0.9420 29008TIP3 H252130 11.537 8.390 13.924 0.2579 0.1213 -0.1648 29009TIP3 OH252131 3.256 6.547 1.057 0.3787 -0.8972 0.0197 29009TIP3 H152132 3.345 6.514 1.071 1.1355 0.5078 -1.1848 29009TIP3 H252133 3.268 6.641 1.043 -1.3491 -0.6307 0.1397 29010TIP3 OH252134 3.962 3.279 13.881 0.4276 -0.1914 0.0222 29010TIP3 H152135 3.974 3.329 13.962 0.5212 -0.8045 0.4005 29010TIP3 H252136 3.907 3.205 13.907 1.4600 -1.0588 -0.1902 29011TIP3 OH252137 10.632 2.320 1.922 -0.3360 -0.2091 -0.1520 29011TIP3 H152138 10.687 2.244 1.941 0.5141 0.6492 0.9385 29011TIP3 H252139 10.554 2.283 1.881 0.7197 -1.5330 -1.0695 29012TIP3 OH252140 2.532 6.250 11.248 -0.1601 -0.2543 0.0461 29012TIP3 H152141 2.591 6.181 11.219 -0.2938 -0.5773 0.5363 29012TIP3 H252142 2.448 6.205 11.262 -0.4972 0.1781 -0.5436 29013TIP3 OH252143 11.889 10.831 14.072 -0.3954 0.9988 0.0066 29013TIP3 H152144 11.858 10.786 13.993 -0.6019 1.6129 -0.2637 29013TIP3 H252145 11.815 10.826 14.132 0.3210 -0.9872 0.8389 29014TIP3 OH252146 3.667 0.992 3.905 -0.0874 0.0132 -0.1891 29014TIP3 H152147 3.595 1.025 3.851 -0.3668 0.0875 0.2313 29014TIP3 H252148 3.675 1.054 3.977 -0.8860 -1.0265 0.8286 29015TIP3 OH252149 0.036 9.994 10.250 -0.0403 0.2353 0.0995 29015TIP3 H152150 0.085 9.984 10.331 -0.5987 0.7103 0.5082 29015TIP3 H252151 12.233 10.062 10.270 -0.0334 0.5190 -0.8127 29016TIP3 OH252152 2.505 3.264 2.562 0.0417 -0.1909 -0.5642 29016TIP3 H152153 2.562 3.302 2.629 0.8434 0.3098 -1.4959 29016TIP3 H252154 2.514 3.169 2.574 1.1374 -0.1237 -0.7160 29017TIP3 OH252155 11.244 1.667 10.439 0.1856 -0.6498 0.4193 29017TIP3 H152156 11.156 1.630 10.448 0.5366 -1.4717 0.4525 29017TIP3 H252157 11.291 1.607 10.382 0.2224 0.7034 -1.0571 29018TIP3 OH252158 7.023 7.649 13.356 -0.2304 -0.2110 0.4706 29018TIP3 H152159 7.069 7.596 13.291 2.3342 -0.2622 2.2039 29018TIP3 H252160 7.005 7.732 13.310 -2.1324 -1.5744 -1.4825 29019TIP3 OH252161 9.566 2.807 4.294 0.2343 -0.1898 -0.4701 29019TIP3 H152162 9.486 2.784 4.247 0.2634 -0.1466 -0.5408 29019TIP3 H252163 9.606 2.876 4.241 -0.1407 0.4306 0.0484 29020TIP3 OH252164 6.831 3.712 9.139 0.0461 -0.0262 -0.1264 29020TIP3 H152165 6.886 3.772 9.189 -0.5930 0.6986 -0.2806 29020TIP3 H252166 6.869 3.713 9.051 -0.5559 0.9518 -0.3946 29021TIP3 OH252167 8.830 5.398 9.269 -0.1747 0.1835 0.0370 29021TIP3 H152168 8.872 5.483 9.259 1.7542 -0.7469 -0.0808 29021TIP3 H252169 8.786 5.403 9.354 0.4498 1.0805 0.3192 29022TIP3 OH252170 5.024 11.503 12.936 -0.0469 -0.5058 -0.4139 29022TIP3 H152171 5.086 11.573 12.920 0.0333 -0.8350 -1.6087 29022TIP3 H252172 4.996 11.516 13.027 1.7271 -0.3433 0.1307 29023TIP3 OH252173 1.233 1.589 11.778 0.5224 0.5454 0.0189 29023TIP3 H152174 1.299 1.650 11.745 2.2328 -0.5381 1.2752 29023TIP3 H252175 1.150 1.624 11.746 1.7967 0.9594 -3.2420 29024TIP3 OH252176 12.136 12.232 2.802 0.0221 0.1781 0.5447 29024TIP3 H152177 12.057 12.181 2.818 0.9681 -0.3949 4.2439 29024TIP3 H252178 12.180 12.186 2.731 -1.6599 -1.0676 0.2516 29025TIP3 OH252179 8.401 8.609 4.032 -0.4861 0.7143 -0.2625 29025TIP3 H152180 8.367 8.520 4.048 -2.8441 0.9807 -3.0503 29025TIP3 H252181 8.369 8.660 4.107 -0.2270 -0.4665 0.6948 29026TIP3 OH252182 8.147 9.753 11.507 0.2090 -0.1607 0.1921 29026TIP3 H152183 8.151 9.659 11.520 -1.9994 -0.5925 -1.4691 29026TIP3 H252184 8.151 9.790 11.595 -1.4043 -2.0028 1.1336 29027TIP3 OH252185 3.775 2.584 2.538 0.3223 -0.1808 0.1470 29027TIP3 H152186 3.836 2.626 2.598 -0.4387 -0.0449 0.8374 29027TIP3 H252187 3.831 2.535 2.478 1.1511 0.6325 0.2264 29028TIP3 OH252188 4.851 9.013 8.467 -0.1931 -0.0295 0.1361 29028TIP3 H152189 4.892 8.959 8.534 0.9724 -0.0451 -0.5591 29028TIP3 H252190 4.913 9.012 8.394 -0.6838 1.2980 -0.3386 29029TIP3 OH252191 11.563 3.454 9.115 0.1783 -0.5736 -0.0752 29029TIP3 H152192 11.596 3.389 9.053 -0.6869 -1.5945 0.5132 29029TIP3 H252193 11.552 3.533 9.062 -1.8544 -1.7741 -1.5879 29030TIP3 OH252194 6.786 1.509 1.661 0.2976 -0.0117 0.0298 29030TIP3 H152195 6.823 1.564 1.591 0.2018 -0.7437 -0.6170 29030TIP3 H252196 6.732 1.569 1.712 0.2500 0.5194 -0.6167 29031TIP3 OH252197 8.180 6.406 12.231 -0.3773 -0.0583 -0.3535 29031TIP3 H152198 8.133 6.359 12.299 0.5005 -1.8644 -0.9306 29031TIP3 H252199 8.135 6.381 12.150 0.1022 0.1174 -0.6752 29032TIP3 OH252200 3.969 5.236 9.317 -0.0299 -0.8190 -0.2176 29032TIP3 H152201 4.013 5.263 9.398 -1.1942 1.6951 -0.3151 29032TIP3 H252202 3.881 5.273 9.325 -0.9110 -2.5124 -1.6537 29033TIP3 OH252203 7.575 7.172 0.043 -0.8623 -0.3322 -0.0091 29033TIP3 H152204 7.533 7.088 0.061 -1.4713 -0.2282 -0.8269 29033TIP3 H252205 7.513 7.217 14.218 0.0724 0.1269 -0.6796 29034TIP3 OH252206 6.466 9.972 2.903 -0.1416 -0.7862 -0.3662 29034TIP3 H152207 6.534 9.930 2.851 0.6552 0.7531 -0.6139 29034TIP3 H252208 6.386 9.924 2.881 0.4485 -1.1606 -1.8084 29035TIP3 OH252209 11.984 8.274 8.603 -0.1981 0.0350 0.4647 29035TIP3 H152210 12.063 8.328 8.600 -0.3119 0.1508 -1.2290 29035TIP3 H252211 12.015 8.185 8.615 0.1710 0.1308 0.2328 29036TIP3 OH252212 0.544 5.502 2.973 0.5425 -0.6139 0.1170 29036TIP3 H152213 0.463 5.477 2.928 -0.1328 -0.0731 0.9981 29036TIP3 H252214 0.612 5.450 2.930 -0.2837 -1.1686 -0.5600 29037TIP3 OH252215 7.983 4.388 10.664 0.3948 -0.1483 0.3647 29037TIP3 H152216 8.012 4.477 10.646 1.1847 -0.7851 -1.8716 29037TIP3 H252217 7.894 4.398 10.698 -0.0135 1.4522 -1.0404 29038TIP3 OH252218 8.344 3.200 11.064 -0.3306 0.6919 0.5998 29038TIP3 H152219 8.271 3.141 11.082 0.3854 -0.1475 0.8346 29038TIP3 H252220 8.407 3.146 11.015 -0.4670 1.7935 -0.8387 29039TIP3 OH252221 6.705 0.193 3.519 0.0029 0.0571 0.7205 29039TIP3 H152222 6.755 0.117 3.489 0.5973 0.5598 0.4080 29039TIP3 H252223 6.653 0.160 3.592 0.0424 -0.7157 0.4148 29040TIP3 OH252224 7.328 1.953 10.765 0.3121 -0.0707 0.8296 29040TIP3 H152225 7.351 2.038 10.802 0.7061 -0.3451 1.2288 29040TIP3 H252226 7.401 1.932 10.707 -0.9567 1.0107 -1.2741 29041TIP3 OH252227 7.669 9.866 12.763 0.3646 0.7134 -0.4672 29041TIP3 H152228 7.749 9.823 12.732 -0.2075 0.2302 -1.3043 29041TIP3 H252229 7.600 9.801 12.750 -0.8129 2.3162 -3.2075 29042TIP3 OH252230 8.364 2.449 2.883 0.0738 0.2360 -0.0160 29042TIP3 H152231 8.397 2.523 2.933 0.0559 -0.7299 1.5135 29042TIP3 H252232 8.288 2.418 2.933 0.3109 -1.0211 -0.3943 29043TIP3 OH252233 6.710 2.964 10.996 0.4722 0.5365 -0.0014 29043TIP3 H152234 6.731 3.003 10.911 0.3200 0.4135 -0.0958 29043TIP3 H252235 6.763 3.013 11.058 -0.6036 1.7199 0.0274 29044TIP3 OH252236 1.421 9.000 10.396 -0.4141 0.0471 0.5079 29044TIP3 H152237 1.448 8.960 10.314 -1.6059 -2.8645 1.4347 29044TIP3 H252238 1.397 9.090 10.372 0.2842 -0.3806 -2.0889 29045TIP3 OH252239 5.693 10.330 9.150 0.3757 0.0632 0.2673 29045TIP3 H152240 5.740 10.354 9.070 -0.1014 0.7831 0.1927 29045TIP3 H252241 5.702 10.235 9.156 0.3775 -0.0003 -0.6619 29046TIP3 OH252242 11.273 1.990 12.467 0.5766 0.2394 0.1781 29046TIP3 H152243 11.313 2.043 12.536 1.3139 -0.7778 0.5465 29046TIP3 H252244 11.306 1.902 12.481 -0.5208 -0.3124 -0.5150 29047TIP3 OH252245 10.622 12.046 0.561 1.0036 0.7614 -0.5337 29047TIP3 H152246 10.567 11.970 0.540 1.1647 1.0482 -2.1008 29047TIP3 H252247 10.678 12.057 0.484 1.4542 2.0614 -0.0430 29048TIP3 OH252248 2.873 6.652 12.371 -0.1916 -0.2161 0.5393 29048TIP3 H152249 2.845 6.603 12.294 0.5556 2.1254 -1.3377 29048TIP3 H252250 2.792 6.691 12.405 -0.7626 -2.4208 1.9416 29049TIP3 OH252251 5.692 6.673 10.658 -0.0968 -0.1298 0.9161 29049TIP3 H152252 5.765 6.621 10.624 -1.3551 -2.5688 1.7080 29049TIP3 H252253 5.732 6.731 10.723 1.0143 -2.2475 2.2217 29050TIP3 OH252254 6.587 8.033 9.944 0.1658 0.0847 -0.2028 29050TIP3 H152255 6.604 8.022 10.038 -0.8827 0.3388 0.0360 29050TIP3 H252256 6.622 7.954 9.904 0.7799 0.0525 0.3876 29051TIP3 OH252257 1.413 11.564 3.194 0.6272 0.2943 -0.1073 29051TIP3 H152258 1.405 11.502 3.122 -1.7743 -0.6548 0.8508 29051TIP3 H252259 1.402 11.650 3.153 -0.3674 -0.2037 -0.9436 29052TIP3 OH252260 5.696 8.944 1.286 0.1444 -0.4439 0.1251 29052TIP3 H152261 5.605 8.976 1.289 -0.1897 -1.4108 0.7396 29052TIP3 H252262 5.728 8.972 1.200 -0.7753 -0.1989 -0.1540 29053TIP3 OH252263 0.647 0.105 3.963 -0.3032 -0.1538 -0.6466 29053TIP3 H152264 0.588 0.160 4.014 -0.1886 0.5414 -1.2380 29053TIP3 H252265 0.718 0.081 4.024 -0.4158 0.2580 -0.3538 29054TIP3 OH252266 11.069 1.983 9.735 0.3195 0.0242 0.0365 29054TIP3 H152267 11.080 1.914 9.669 0.2064 -0.4304 0.4787 29054TIP3 H252268 10.979 1.973 9.765 0.1920 0.6076 -0.1587 29055TIP3 OH252269 0.154 6.045 8.776 0.3627 0.2968 -0.3540 29055TIP3 H152270 0.127 6.026 8.687 -0.2473 1.0974 -0.3506 29055TIP3 H252271 0.221 6.114 8.767 2.6344 -1.7749 -0.3791 29056TIP3 OH252272 6.276 8.696 3.685 0.1841 0.6589 0.4706 29056TIP3 H152273 6.342 8.729 3.745 0.5936 -0.6979 0.8061 29056TIP3 H252274 6.294 8.602 3.678 -1.6521 0.2516 0.5187 29057TIP3 OH252275 10.390 9.308 2.858 0.4285 -0.4203 -0.1930 29057TIP3 H152276 10.449 9.380 2.835 -1.4892 1.5233 0.6485 29057TIP3 H252277 10.386 9.255 2.779 -0.4568 2.1166 -2.0032 29058TIP3 OH252278 4.745 11.317 3.266 -0.0426 0.4140 -0.3645 29058TIP3 H152279 4.740 11.222 3.278 1.1905 0.4339 0.4637 29058TIP3 H252280 4.828 11.331 3.221 -0.0627 1.1240 -0.1829 29059TIP3 OH252281 2.314 11.152 3.075 -0.4133 -0.0522 0.0622 29059TIP3 H152282 2.268 11.235 3.068 0.7385 0.5958 -0.0765 29059TIP3 H252283 2.385 11.169 3.137 0.7737 -0.4737 -1.1299 29060TIP3 OH252284 9.150 0.162 11.103 0.3568 0.8850 0.2358 29060TIP3 H152285 9.103 0.109 11.039 0.2335 0.5837 0.5692 29060TIP3 H252286 9.097 0.240 11.114 0.8788 1.3923 -0.7578 29061TIP3 OH252287 4.938 4.256 2.766 0.2760 0.0964 -0.3328 29061TIP3 H152288 4.939 4.316 2.691 1.0220 0.9282 0.3057 29061TIP3 H252289 4.983 4.305 2.835 0.1146 -0.8766 0.4794 29062TIP3 OH252290 9.697 0.707 13.836 -0.6916 -0.3717 0.3928 29062TIP3 H152291 9.780 0.745 13.862 0.2841 -1.1372 -1.4307 29062TIP3 H252292 9.677 0.749 13.752 -2.7273 0.6028 1.2950 29063TIP3 OH252293 0.078 8.547 3.087 -0.1593 0.0493 0.0832 29063TIP3 H152294 0.159 8.500 3.107 -0.8709 -1.2248 0.0199 29063TIP3 H252295 0.023 8.483 3.043 -0.6511 1.3095 -1.2430 29064TIP3 OH252296 5.883 8.197 3.945 -0.5493 -0.0717 0.4335 29064TIP3 H152297 5.963 8.244 3.923 -1.5908 2.2004 1.2599 29064TIP3 H252298 5.867 8.140 3.870 1.6325 -0.3643 0.1159 29065TIP3 OH252299 11.847 8.190 12.051 0.1854 -0.2530 -0.1151 29065TIP3 H152300 11.907 8.257 12.086 1.1350 -1.5329 0.7858 29065TIP3 H252301 11.905 8.119 12.023 -0.8610 -1.1351 -0.0979 29066TIP3 OH252302 5.964 3.531 1.421 0.0211 0.1036 0.0444 29066TIP3 H152303 6.039 3.582 1.453 -0.2922 0.4533 0.2272 29066TIP3 H252304 5.891 3.559 1.476 -0.1963 -0.4083 0.0244 29067TIP3 OH252305 5.843 6.174 1.818 -0.2132 -0.4917 0.3205 29067TIP3 H152306 5.935 6.169 1.789 -0.0734 0.6636 0.4964 29067TIP3 H252307 5.792 6.162 1.738 0.1811 3.5750 -0.7569 29068TIP3 OH252308 1.110 6.324 12.761 -0.2032 0.3959 0.1438 29068TIP3 H152309 1.193 6.292 12.726 0.1581 2.5363 -1.1225 29068TIP3 H252310 1.135 6.396 12.819 -1.1924 2.3497 -1.7329 29069TIP3 OH252311 9.861 8.723 12.271 0.2174 0.1287 -0.1387 29069TIP3 H152312 9.883 8.633 12.247 -3.6716 -1.2163 0.5969 29069TIP3 H252313 9.881 8.728 12.364 1.8407 0.6226 -0.4721 29070TIP3 OH252314 5.941 3.454 1.143 0.1493 0.3780 -0.0001 29070TIP3 H152315 5.898 3.510 1.207 -0.7053 -0.0229 -0.2066 29070TIP3 H252316 5.970 3.378 1.193 2.3671 1.4932 0.5116 29071TIP3 OH252317 8.631 0.944 2.525 0.0999 0.2381 0.0931 29071TIP3 H152318 8.619 0.868 2.581 4.0942 -0.1883 0.6726 29071TIP3 H252319 8.542 0.973 2.504 -1.5658 -2.1161 3.1231 29072TIP3 OH252320 8.409 2.457 1.252 0.2339 0.6528 -0.5940 29072TIP3 H152321 8.403 2.516 1.177 1.1487 1.6907 0.1182 29072TIP3 H252322 8.330 2.475 1.302 0.0875 0.6483 -0.8226 29073TIP3 OH252323 4.460 11.353 11.785 0.4734 0.5423 -0.7192 29073TIP3 H152324 4.405 11.416 11.833 2.4703 1.2193 0.8670 29073TIP3 H252325 4.540 11.402 11.767 0.9761 -0.7194 -2.0415 29074TIP3 OH252326 3.918 2.243 8.970 -0.1035 -0.1303 0.0255 29074TIP3 H152327 3.845 2.207 9.020 -0.2226 -2.0523 -1.4197 29074TIP3 H252328 3.889 2.236 8.879 0.7288 1.8209 -0.4419 29075TIP3 OH252329 4.041 9.741 0.466 -0.2339 0.4692 0.5009 29075TIP3 H152330 4.052 9.818 0.410 1.8814 -0.2670 -0.2001 29075TIP3 H252331 4.041 9.667 0.405 -0.0094 -0.2202 1.3229 29076TIP3 OH252332 6.675 3.417 13.532 0.4644 0.2569 0.1150 29076TIP3 H152333 6.704 3.393 13.444 1.8050 0.9927 0.3339 29076TIP3 H252334 6.628 3.340 13.563 -0.5239 0.1873 -1.4377 29077TIP3 OH252335 1.292 8.165 13.577 0.2078 -0.1918 -0.2367 29077TIP3 H152336 1.263 8.136 13.663 0.4407 -0.3181 -0.1994 29077TIP3 H252337 1.252 8.103 13.516 -1.3588 0.8893 -0.3733 29078TIP3 OH252338 0.928 11.524 11.834 0.4845 -0.3078 -0.6554 29078TIP3 H152339 0.869 11.497 11.764 -0.6229 -0.7835 0.4122 29078TIP3 H252340 0.986 11.449 11.846 -0.2404 -0.8010 -0.1347 29079TIP3 OH252341 10.484 8.507 2.203 0.4805 0.8459 0.3502 29079TIP3 H152342 10.506 8.584 2.255 0.2722 0.4753 1.0064 29079TIP3 H252343 10.440 8.448 2.265 -1.9770 1.3734 -0.7738 29080TIP3 OH252344 6.398 6.544 9.716 0.6092 0.4127 -0.2322 29080TIP3 H152345 6.413 6.478 9.783 -0.2236 -0.9112 -1.2976 29080TIP3 H252346 6.306 6.570 9.729 0.7282 0.8544 -0.2657 29081TIP3 OH252347 10.836 3.833 9.822 0.1236 -0.1557 -0.2661 29081TIP3 H152348 10.898 3.819 9.750 2.1920 1.2634 1.1135 29081TIP3 H252349 10.756 3.790 9.793 1.5582 -1.6218 -2.4170 29082TIP3 OH252350 9.348 1.643 1.977 -0.0327 0.1799 0.5713 29082TIP3 H152351 9.282 1.575 1.964 -1.1255 0.9862 1.6335 29082TIP3 H252352 9.303 1.724 1.953 0.9643 0.6196 0.1643 29083TIP3 OH252353 2.268 10.514 11.016 0.3193 -0.2498 -0.0795 29083TIP3 H152354 2.276 10.440 10.956 -1.1965 -0.7218 0.2562 29083TIP3 H252355 2.258 10.590 10.958 -1.1490 -0.7009 -0.4671 29084TIP3 OH252356 5.543 2.938 1.692 -0.2157 -0.4018 -0.1239 29084TIP3 H152357 5.466 2.928 1.749 -0.3194 -1.0468 -0.3691 29084TIP3 H252358 5.583 3.020 1.721 -0.0211 -0.9197 1.1765 29085TIP3 OH252359 1.002 4.688 3.048 0.0027 0.2049 0.4754 29085TIP3 H152360 0.961 4.603 3.031 1.4701 -0.1883 -1.4500 29085TIP3 H252361 1.070 4.670 3.114 1.8772 -0.6969 -1.5683 29086TIP3 OH252362 9.497 4.417 10.352 0.3341 1.1075 -0.1219 29086TIP3 H152363 9.511 4.333 10.308 -0.3575 1.0408 -0.2388 29086TIP3 H252364 9.533 4.405 10.440 -0.1054 0.5508 -0.0084 29087TIP3 OH252365 11.145 2.429 1.406 -0.0548 -0.2754 0.4150 29087TIP3 H152366 11.090 2.353 1.384 1.6586 -0.9670 -1.7872 29087TIP3 H252367 11.115 2.498 1.347 1.4709 -0.7081 -0.9272 29088TIP3 OH252368 1.442 2.653 12.067 -1.0890 -0.2450 -0.6182 29088TIP3 H152369 1.414 2.661 11.976 -0.3953 -0.4524 -0.8565 29088TIP3 H252370 1.464 2.742 12.095 0.3938 -0.3989 -1.2190 29089TIP3 OH252371 8.908 2.619 3.549 -0.6189 -0.0028 -0.6042 29089TIP3 H152372 8.886 2.567 3.627 0.4161 0.2222 -0.1508 29089TIP3 H252373 8.827 2.667 3.529 -0.9269 -0.1416 0.2698 29090TIP3 OH252374 12.244 3.698 2.442 -0.3112 0.1554 0.2701 29090TIP3 H152375 12.190 3.685 2.519 -1.2688 -1.1369 -0.5856 29090TIP3 H252376 12.244 3.793 2.429 -0.7889 0.3218 1.3913 29091TIP3 OH252377 3.504 3.165 10.266 -0.4477 0.4382 -0.5509 29091TIP3 H152378 3.555 3.084 10.275 0.8761 1.1863 -1.1269 29091TIP3 H252379 3.479 3.187 10.355 -1.4975 -1.0055 -0.4484 29092TIP3 OH252380 11.231 1.653 10.127 -0.5127 -0.1130 -0.3781 29092TIP3 H152381 11.137 1.669 10.136 -0.4973 1.1361 -1.8949 29092TIP3 H252382 11.268 1.740 10.109 0.8838 -0.6487 -0.2145 29093TIP3 OH252383 8.405 0.683 1.998 0.0218 -0.3527 0.1674 29093TIP3 H152384 8.377 0.591 1.996 1.0477 -0.7387 1.5068 29093TIP3 H252385 8.485 0.685 1.945 -0.7204 0.0691 -0.9678 29094TIP3 OH252386 4.499 11.836 0.737 0.4527 0.2212 0.1563 29094TIP3 H152387 4.530 11.800 0.654 0.0391 -1.2708 0.6221 29094TIP3 H252388 4.419 11.883 0.714 -0.3179 -1.1808 -0.1483 29095TIP3 OH252389 6.584 1.925 1.979 0.1397 -0.8409 -0.1219 29095TIP3 H152390 6.527 1.989 2.021 1.1870 -0.9229 1.5032 29095TIP3 H252391 6.671 1.963 1.985 0.4445 -1.2912 -1.4328 29096TIP3 OH252392 4.140 3.005 12.361 -0.1196 0.4197 0.6402 29096TIP3 H152393 4.151 2.910 12.357 -0.7396 0.3506 0.4827 29096TIP3 H252394 4.212 3.040 12.309 -0.1460 0.0180 0.3288 29097TIP3 OH252395 8.954 10.252 1.023 -0.2719 -0.1161 0.0837 29097TIP3 H152396 9.049 10.260 1.027 -0.2018 -1.3992 2.1708 29097TIP3 H252397 8.921 10.335 1.058 0.0934 -0.0179 0.1927 29098TIP3 OH252398 4.752 2.208 12.726 0.5172 0.0086 0.4658 29098TIP3 H152399 4.829 2.156 12.704 0.0859 -1.7473 2.7046 29098TIP3 H252400 4.692 2.194 12.653 2.2784 1.4803 -1.3619 29099TIP3 OH252401 9.296 10.590 0.208 0.4394 -0.0710 -0.4148 29099TIP3 H152402 9.345 10.630 0.136 2.8763 -1.2930 0.4600 29099TIP3 H252403 9.316 10.644 0.284 -1.3543 0.6512 -0.4044 29100TIP3 OH252404 4.304 10.777 0.670 -0.6556 0.1070 0.0071 29100TIP3 H152405 4.394 10.752 0.646 -0.4419 -1.2881 2.0624 29100TIP3 H252406 4.249 10.734 0.604 0.1224 0.6611 -1.0448 29101TIP3 OH252407 8.494 1.236 9.091 -0.0595 -0.2531 0.3057 29101TIP3 H152408 8.544 1.217 9.170 -1.9011 1.4145 1.9672 29101TIP3 H252409 8.447 1.154 9.072 2.6180 -1.6317 -0.9195 29102TIP3 OH252410 9.448 6.330 0.448 0.1676 0.0443 -0.0932 29102TIP3 H152411 9.385 6.391 0.487 -0.3138 -0.5517 0.0889 29102TIP3 H252412 9.477 6.276 0.521 -0.4842 -0.8611 -0.4932 29103TIP3 OH252413 2.390 11.330 0.835 0.0609 0.6952 -0.3159 29103TIP3 H152414 2.412 11.423 0.846 1.7803 0.2432 0.3971 29103TIP3 H252415 2.475 11.286 0.826 -0.6861 -0.8875 -0.0175 29104TIP3 OH252416 4.855 9.689 13.382 -0.4764 0.6291 0.0407 29104TIP3 H152417 4.830 9.682 13.474 0.8383 -1.8708 0.2851 29104TIP3 H252418 4.937 9.738 13.383 0.2036 -0.4768 0.3820 29105TIP3 OH252419 9.623 0.133 13.147 -0.8472 -0.7726 -0.2174 29105TIP3 H152420 9.531 0.119 13.124 -0.6801 -0.0950 -1.3566 29105TIP3 H252421 9.628 0.226 13.170 -0.5089 -0.8841 0.1846 29106TIP3 OH252422 7.010 10.146 12.334 0.2551 -0.2922 -0.1533 29106TIP3 H152423 6.923 10.148 12.295 0.3259 -1.8264 -0.4745 29106TIP3 H252424 7.029 10.053 12.345 1.3146 0.0450 1.1528 29107TIP3 OH252425 0.933 5.248 0.503 -0.3878 -0.3168 -0.1785 29107TIP3 H152426 0.950 5.212 0.416 0.6401 1.1006 -0.5818 29107TIP3 H252427 1.017 5.242 0.548 -0.3288 1.0573 -0.0778 29108TIP3 OH252428 1.383 8.814 4.614 0.2226 -0.3865 -0.1986 29108TIP3 H152429 1.309 8.838 4.670 0.9765 -1.6460 1.4175 29108TIP3 H252430 1.371 8.721 4.595 1.0158 -0.4448 -0.4872 29109TIP3 OH252431 7.430 4.788 0.489 0.2009 0.6553 0.0473 29109TIP3 H152432 7.452 4.838 0.410 -0.1578 -0.3414 -0.6937 29109TIP3 H252433 7.502 4.808 0.549 -0.7691 3.4384 0.4537 29110TIP3 OH252434 10.143 5.837 13.268 -0.0522 -0.5237 -0.1917 29110TIP3 H152435 10.168 5.926 13.244 0.3420 -0.6168 -0.1244 29110TIP3 H252436 10.048 5.842 13.280 0.1758 0.3177 1.6649 29111TIP3 OH252437 0.284 5.379 10.301 -0.1887 0.7644 0.3143 29111TIP3 H152438 0.221 5.340 10.241 0.1353 -0.8309 0.9559 29111TIP3 H252439 0.344 5.307 10.322 1.0810 1.9099 0.7180 29112TIP3 OH252440 5.179 12.036 11.554 -0.3757 -0.6811 0.1189 29112TIP3 H152441 5.144 12.120 11.527 -0.3194 -0.2111 1.4549 29112TIP3 H252442 5.253 12.021 11.495 0.9613 1.2400 1.1935 29113TIP3 OH252443 8.787 7.422 12.911 -0.7934 0.5512 -0.4379 29113TIP3 H152444 8.817 7.389 12.826 -0.7467 -0.2387 -0.1237 29113TIP3 H252445 8.834 7.368 12.975 0.0174 1.8611 0.1154 29114TIP3 OH252446 1.624 0.565 10.464 0.3450 -0.5755 -0.2665 29114TIP3 H152447 1.666 0.626 10.524 0.8369 0.1497 -1.3067 29114TIP3 H252448 1.628 0.480 10.508 -0.7978 0.2095 1.4236 29115TIP3 OH252449 10.760 7.480 3.139 -0.1937 -0.4513 -0.6551 29115TIP3 H152450 10.847 7.459 3.104 -0.0997 -1.8892 0.3579 29115TIP3 H252451 10.713 7.396 3.137 -2.0123 0.5296 -2.3370 29116TIP3 OH252452 7.958 2.228 11.730 -0.2393 -0.5863 0.2624 29116TIP3 H152453 7.907 2.224 11.811 0.8851 -1.6567 0.9557 29116TIP3 H252454 7.998 2.315 11.731 -0.3740 -0.5282 0.7726 29117TIP3 OH252455 3.195 6.620 10.169 0.5093 -0.2338 -0.6975 29117TIP3 H152456 3.204 6.695 10.228 0.1853 -0.9606 0.3010 29117TIP3 H252457 3.222 6.654 10.084 1.6457 0.6748 -0.0221 29118TIP3 OH252458 0.467 4.242 4.174 0.1517 0.6055 -0.4041 29118TIP3 H152459 0.549 4.277 4.208 0.4502 -0.5268 0.0809 29118TIP3 H252460 0.490 4.156 4.138 -0.8530 0.1745 -0.0608 29119TIP3 OH252461 10.738 7.879 9.605 0.0749 -0.7030 0.2014 29119TIP3 H152462 10.660 7.932 9.621 -3.8327 -4.8910 -2.5050 29119TIP3 H252463 10.798 7.936 9.557 -2.6434 1.8935 -0.3300 29120TIP3 OH252464 4.583 3.743 12.673 0.2707 -0.3574 0.1579 29120TIP3 H152465 4.648 3.796 12.626 -1.0871 2.1670 0.9579 29120TIP3 H252466 4.629 3.714 12.752 0.8660 0.2330 0.0450 29121TIP3 OH252467 3.304 9.255 2.548 0.1822 -0.1012 0.4676 29121TIP3 H152468 3.338 9.169 2.571 -1.5403 -0.7133 0.8890 29121TIP3 H252469 3.270 9.244 2.459 0.4005 0.2954 0.3314 29122TIP3 OH252470 11.979 6.719 11.228 -0.1856 0.0302 -0.2512 29122TIP3 H152471 12.063 6.675 11.236 0.1692 0.6716 -0.3752 29122TIP3 H252472 11.991 6.783 11.158 -1.0914 -0.5737 -0.9762 29123TIP3 OH252473 6.058 7.328 3.395 -0.2250 0.4924 -0.5157 29123TIP3 H152474 6.051 7.235 3.416 -0.1736 0.3744 -1.0102 29123TIP3 H252475 6.088 7.330 3.304 1.1750 0.9873 -0.0651 29124TIP3 OH252476 0.774 1.300 10.783 -0.2127 -0.1557 -0.3402 29124TIP3 H152477 0.808 1.212 10.793 3.3167 1.1470 0.7263 29124TIP3 H252478 0.791 1.322 10.691 1.7225 0.3463 0.0903 29125TIP3 OH252479 9.799 11.831 12.935 0.3527 0.3329 0.5294 29125TIP3 H152480 9.856 11.814 12.860 0.5622 0.7165 0.6013 29125TIP3 H252481 9.751 11.749 12.947 0.4177 0.2233 0.0649 29126TIP3 OH252482 4.704 3.878 1.380 -0.2134 -0.1392 0.6391 29126TIP3 H152483 4.612 3.904 1.371 -0.1739 -0.1133 0.3056 29126TIP3 H252484 4.741 3.939 1.444 -0.0792 0.7191 -0.2461 29127TIP3 OH252485 0.765 7.163 4.389 0.0600 -0.0215 -0.3692 29127TIP3 H152486 0.828 7.167 4.317 -0.0603 0.1507 -0.4678 29127TIP3 H252487 0.686 7.125 4.350 0.1925 -0.4990 -0.1769 29128TIP3 OH252488 3.531 2.309 12.423 -0.6462 -0.1226 0.7929 29128TIP3 H152489 3.545 2.326 12.516 -1.6298 0.5967 0.8242 29128TIP3 H252490 3.606 2.256 12.397 -1.2088 -1.8079 2.3866 29129TIP3 OH252491 8.890 1.729 13.037 -0.2173 -0.5194 -0.3064 29129TIP3 H152492 8.900 1.671 13.112 -1.0306 0.5858 0.6956 29129TIP3 H252493 8.979 1.754 13.013 0.0073 0.6848 1.5934 29130TIP3 OH252494 8.546 4.532 0.680 0.5889 0.0806 -0.5827 29130TIP3 H152495 8.471 4.506 0.734 1.6672 1.3080 1.6417 29130TIP3 H252496 8.520 4.614 0.639 -0.1829 -0.7887 -1.9206 29131TIP3 OH252497 3.533 9.873 8.641 0.3825 1.1256 0.3284 29131TIP3 H152498 3.564 9.931 8.571 -0.6379 0.2443 -0.9051 29131TIP3 H252499 3.475 9.811 8.597 0.8130 -0.3518 1.7335 29132TIP3 OH252500 4.305 0.264 3.588 -0.0469 0.7977 0.2226 29132TIP3 H152501 4.390 0.307 3.581 0.2397 0.0229 -1.6612 29132TIP3 H252502 4.277 0.251 3.497 -0.9193 -1.4352 0.7478 29133TIP3 OH252503 2.464 11.163 0.481 0.0056 -0.1057 -0.2326 29133TIP3 H152504 2.440 11.086 0.429 -1.1087 -2.5829 3.4942 29133TIP3 H252505 2.380 11.208 0.496 0.0461 -0.2668 0.5359 29134TIP3 OH252506 9.776 12.159 12.052 0.3490 -0.0151 -0.4453 29134TIP3 H152507 9.718 12.116 11.989 1.9072 -1.6027 -0.8662 29134TIP3 H252508 9.742 12.134 12.137 1.8335 -3.1657 -0.6527 29135TIP3 OH252509 10.631 11.458 13.386 -0.1256 -0.2979 0.4257 29135TIP3 H152510 10.579 11.403 13.327 0.7712 -0.4300 -0.2716 29135TIP3 H252511 10.719 11.454 13.349 0.6097 -0.9213 2.1833 29136TIP3 OH252512 0.556 11.195 11.355 0.2756 0.2018 0.3790 29136TIP3 H152513 0.509 11.188 11.272 -0.0962 -1.9394 0.7071 29136TIP3 H252514 0.566 11.104 11.385 0.6042 0.8966 2.5642 29137TIP3 OH252515 0.900 7.107 14.043 -0.3450 -0.5563 0.1702 29137TIP3 H152516 0.891 7.095 14.138 0.3639 -1.8483 0.1010 29137TIP3 H252517 0.975 7.052 14.020 -0.0164 0.3649 -1.0267 29138TIP3 OH252518 8.740 1.145 0.907 -0.6013 0.1864 -0.5315 29138TIP3 H152519 8.830 1.135 0.876 -0.1750 2.5615 -0.2511 29138TIP3 H252520 8.743 1.122 1.000 -0.3760 -0.1371 -0.6185 29139TIP3 OH252521 10.691 2.516 3.160 -0.0610 0.2140 0.1526 29139TIP3 H152522 10.614 2.465 3.186 -0.4027 0.8226 0.3455 29139TIP3 H252523 10.757 2.450 3.139 -0.6924 -0.3151 -0.1893 29140TIP3 OH252524 1.391 4.065 14.227 -0.3010 -0.2380 0.5159 29140TIP3 H152525 1.387 4.108 0.079 -0.5517 -0.2279 0.4980 29140TIP3 H252526 1.324 3.997 14.230 0.1272 -0.6633 0.5620 29141TIP3 OH252527 3.199 7.710 2.821 0.1250 0.2299 0.5708 29141TIP3 H152528 3.124 7.656 2.846 -1.6484 0.9885 -2.5434 29141TIP3 H252529 3.179 7.796 2.858 0.3873 0.0222 1.2166 29142TIP3 OH252530 11.904 12.008 13.635 0.2816 -0.1141 -0.5429 29142TIP3 H152531 11.959 11.932 13.616 -0.6705 -0.7373 -0.8902 29142TIP3 H252532 11.966 12.080 13.650 1.2176 -1.0600 0.2770 29143TIP3 OH252533 6.285 6.830 10.609 -0.0804 0.0910 0.0633 29143TIP3 H152534 6.345 6.756 10.619 -0.5324 -0.3330 -0.3103 29143TIP3 H252535 6.198 6.792 10.627 -0.2954 0.5646 0.0189 29144TIP3 OH252536 4.186 10.685 2.707 0.2050 0.0983 -0.3443 29144TIP3 H152537 4.147 10.764 2.671 -1.0875 -0.3216 0.0442 29144TIP3 H252538 4.206 10.631 2.631 0.3599 0.4770 -0.5750 29145TIP3 OH252539 8.972 2.578 13.687 0.5913 -0.1024 0.0202 29145TIP3 H152540 8.971 2.624 13.603 0.8004 -0.1525 -0.0110 29145TIP3 H252541 8.926 2.496 13.670 2.0999 -0.8903 -0.5053 29146TIP3 OH252542 2.235 8.176 11.447 0.0469 0.2661 0.1860 29146TIP3 H152543 2.247 8.145 11.357 -0.6956 -0.4979 0.3384 29146TIP3 H252544 2.292 8.119 11.500 0.0034 0.3054 0.2755 29147TIP3 OH252545 3.935 10.559 4.238 0.5418 -0.0890 -0.2490 29147TIP3 H152546 4.025 10.536 4.216 0.6544 0.8173 -0.7494 29147TIP3 H252547 3.936 10.569 4.334 0.3991 -2.4874 0.0577 29148TIP3 OH252548 2.292 0.952 4.390 0.7555 0.3295 0.3253 29148TIP3 H152549 2.308 0.983 4.301 -1.1223 1.2401 0.2592 29148TIP3 H252550 2.286 0.857 4.382 -1.2102 0.5059 -0.8895 29149TIP3 OH252551 8.942 4.168 0.311 0.7351 0.0384 0.2878 29149TIP3 H152552 8.879 4.096 0.303 0.3734 0.5041 -1.5275 29149TIP3 H252553 9.008 4.149 0.244 0.9311 1.1100 0.1676 29150TIP3 OH252554 8.971 6.757 11.823 -0.0671 -0.2708 0.2716 29150TIP3 H152555 8.934 6.700 11.756 2.2100 -0.7234 -0.6799 29150TIP3 H252556 8.973 6.704 11.903 -1.8533 -0.0561 0.5097 29151TIP3 OH252557 1.038 7.339 10.177 0.0272 0.0634 -0.1847 29151TIP3 H152558 1.044 7.433 10.192 -1.7841 0.4294 -1.4722 29151TIP3 H252559 0.967 7.310 10.234 0.5601 -0.5467 0.1878 29152TIP3 OH252560 3.223 2.686 3.081 0.1403 -0.0734 0.0301 29152TIP3 H152561 3.313 2.679 3.115 -0.3805 -1.7037 1.2201 29152TIP3 H252562 3.219 2.620 3.011 -0.1401 -0.0606 0.0346 29153TIP3 OH252563 9.315 7.351 12.078 -0.5072 0.5306 -0.3145 29153TIP3 H152564 9.297 7.258 12.095 2.1081 -0.0410 -0.2692 29153TIP3 H252565 9.407 7.354 12.054 -1.1379 2.8271 -2.9586 29154TIP3 OH252566 12.248 9.682 13.355 0.0255 -0.3922 -0.2786 29154TIP3 H152567 0.052 9.752 13.363 0.2106 -0.3921 -1.6730 29154TIP3 H252568 12.165 9.725 13.373 0.3102 -0.2498 0.8231 29155TIP3 OH252569 7.829 2.775 3.751 0.2227 0.1280 -0.6952 29155TIP3 H152570 7.809 2.797 3.660 0.6134 0.8832 -0.6121 29155TIP3 H252571 7.744 2.767 3.793 0.0478 0.3246 -1.0042 29156TIP3 OH252572 10.194 7.716 3.253 0.1654 -0.2829 0.2490 29156TIP3 H152573 10.207 7.683 3.342 0.5529 -0.6830 0.0449 29156TIP3 H252574 10.255 7.790 3.247 -0.6653 0.4616 0.6881 29157TIP3 OH252575 4.266 0.515 10.674 0.2226 -0.3961 -0.6432 29157TIP3 H152576 4.223 0.597 10.650 -0.4269 -0.5429 -0.0453 29157TIP3 H252577 4.194 0.451 10.676 0.4221 -0.6108 0.5707 29158TIP3 OH252578 3.558 1.278 13.933 -0.2661 -0.2310 -0.4771 29158TIP3 H152579 3.507 1.221 13.990 -1.1225 1.5211 0.6006 29158TIP3 H252580 3.496 1.309 13.867 -0.4257 1.1583 0.2736 29159TIP3 OH252581 0.554 6.084 11.977 -0.0167 0.2251 0.6422 29159TIP3 H152582 0.573 6.049 11.890 0.3470 0.9764 0.4141 29159TIP3 H252583 0.459 6.094 11.979 -0.2172 -1.4231 0.9694 29160TIP3 OH252584 5.832 10.674 2.798 -0.4895 -0.0957 -1.1703 29160TIP3 H152585 5.813 10.634 2.883 -1.0905 -0.3913 -1.4398 29160TIP3 H252586 5.769 10.745 2.789 -0.0457 0.3076 -1.1144 29161TIP3 OH252587 5.001 5.903 11.567 0.3384 -0.1473 -0.1062 29161TIP3 H152588 4.967 5.974 11.621 -0.5538 -0.6306 -0.0062 29161TIP3 H252589 5.028 5.945 11.485 -0.4905 0.2552 -0.1765 29162TIP3 OH252590 1.672 9.994 1.233 0.4592 -0.8107 -0.0625 29162TIP3 H152591 1.759 9.987 1.274 -0.3977 -1.4817 1.7220 29162TIP3 H252592 1.615 10.023 1.303 -0.4070 1.9830 -1.7463 29163TIP3 OH252593 4.422 0.695 12.199 0.3378 -0.2841 0.1093 29163TIP3 H152594 4.432 0.695 12.294 1.1731 -1.1076 0.0309 29163TIP3 H252595 4.348 0.638 12.182 -2.7644 3.2485 0.4837 29164TIP3 OH252596 6.845 9.376 4.742 -0.0818 0.0730 0.5141 29164TIP3 H152597 6.859 9.292 4.786 -1.7858 0.3893 1.7720 29164TIP3 H252598 6.875 9.442 4.804 1.2341 0.4489 -0.4614 29165TIP3 OH252599 4.211 6.397 1.128 -0.1695 0.2599 -0.3749 29165TIP3 H152600 4.193 6.441 1.045 2.1164 -0.7345 -1.4572 29165TIP3 H252601 4.245 6.467 1.185 -0.6353 0.7109 -0.6379 29166TIP3 OH252602 7.585 5.311 10.335 0.4603 0.3214 -0.0832 29166TIP3 H152603 7.674 5.292 10.304 0.1844 0.7895 -1.2358 29166TIP3 H252604 7.558 5.387 10.284 -0.8698 -0.2494 -0.2761 29167TIP3 OH252605 5.888 2.284 3.634 -0.1813 0.2233 -0.2979 29167TIP3 H152606 5.843 2.204 3.606 -2.1472 1.5073 -1.0623 29167TIP3 H252607 5.970 2.284 3.586 -0.5808 -0.8635 -1.0334 29168TIP3 OH252608 3.524 11.481 3.086 -0.4035 0.4185 -0.2109 29168TIP3 H152609 3.618 11.465 3.078 -0.5408 -1.2786 0.9677 29168TIP3 H252610 3.485 11.427 3.016 -0.7093 -2.7205 2.1677 29169TIP3 OH252611 5.077 0.186 4.091 0.1343 0.3026 -0.1076 29169TIP3 H152612 5.040 0.125 4.027 -0.8816 0.3999 0.3653 29169TIP3 H252613 5.152 0.140 4.129 -1.7502 -1.4806 1.6492 29170TIP3 OH252614 6.923 7.022 0.365 0.5937 -0.1819 -0.0186 29170TIP3 H152615 6.968 7.086 0.309 1.5330 0.1797 1.1113 29170TIP3 H252616 6.965 6.939 0.344 -1.6935 -0.8081 -2.6544 29171TIP3 OH252617 9.253 6.856 4.064 0.2285 0.3499 0.0131 29171TIP3 H152618 9.252 6.767 4.098 0.2583 0.4244 0.2127 29171TIP3 H252619 9.345 6.881 4.063 0.3724 -0.1708 -1.5152 29172TIP3 OH252620 10.527 3.657 13.549 -0.0776 -0.4277 -0.2913 29172TIP3 H152621 10.469 3.708 13.606 1.0331 0.3175 0.2298 29172TIP3 H252622 10.551 3.580 13.602 -1.2081 -1.1521 -0.8140 29173TIP3 OH252623 1.860 6.201 11.458 0.0451 -0.2503 0.2183 29173TIP3 H152624 1.826 6.241 11.537 1.3061 -0.7774 1.0588 29173TIP3 H252625 1.955 6.209 11.466 0.1896 -0.1196 -1.3473 29174TIP3 OH252626 5.302 4.990 2.119 -0.2600 -0.5970 -0.2927 29174TIP3 H152627 5.379 5.046 2.124 -0.9629 0.4435 -0.8642 29174TIP3 H252628 5.283 4.967 2.210 -1.0689 1.6553 0.1725 29175TIP3 OH252629 0.530 1.778 4.087 0.3891 0.0305 0.7801 29175TIP3 H152630 0.518 1.747 4.177 0.7919 -0.9989 0.4961 29175TIP3 H252631 0.454 1.744 4.040 -0.4964 1.6335 0.9610 29176TIP3 OH252632 6.691 1.277 3.944 0.0714 0.3530 -0.0922 29176TIP3 H152633 6.761 1.289 3.880 0.2482 1.5520 0.3037 29176TIP3 H252634 6.617 1.326 3.907 0.1823 1.0711 0.6114 29177TIP3 OH252635 11.575 6.512 1.071 0.1092 0.8615 -0.0203 29177TIP3 H152636 11.501 6.457 1.098 1.1543 -1.2550 -1.2298 29177TIP3 H252637 11.537 6.575 1.010 -1.0243 1.1591 0.9515 29178TIP3 OH252638 7.396 6.259 11.008 0.3402 0.0036 -0.5968 29178TIP3 H152639 7.465 6.218 11.060 0.6392 1.6755 0.4238 29178TIP3 H252640 7.334 6.294 11.073 0.1000 1.1219 -1.3834 29179TIP3 OH252641 0.888 8.988 0.740 -0.4359 -0.2454 -0.2240 29179TIP3 H152642 0.795 8.991 0.716 -1.0573 0.5827 2.0179 29179TIP3 H252643 0.920 9.077 0.723 -0.5860 0.0224 0.8366 29180TIP3 OH252644 8.111 8.797 10.884 -0.2854 0.3434 -0.2000 29180TIP3 H152645 8.177 8.729 10.889 1.3388 1.9194 0.8625 29180TIP3 H252646 8.130 8.843 10.802 -0.3978 0.4717 -0.1551 29181TIP3 OH252647 9.737 1.638 10.574 0.0235 -0.1747 0.4098 29181TIP3 H152648 9.700 1.719 10.537 -1.6262 -1.8471 -1.8597 29181TIP3 H252649 9.675 1.613 10.643 -0.2525 -0.2523 0.1354 29182TIP3 OH252650 0.346 0.389 13.910 -0.0360 -0.0012 -0.4590 29182TIP3 H152651 0.264 0.383 13.958 0.6616 -0.0899 0.7692 29182TIP3 H252652 0.320 0.406 13.819 -1.3822 0.4410 -0.0102 29183TIP3 OH252653 4.924 3.075 2.553 -0.4980 -0.2778 0.5362 29183TIP3 H152654 4.900 2.989 2.518 -0.8775 -0.7224 1.8354 29183TIP3 H252655 5.006 3.097 2.509 -0.4458 -1.2572 0.1205 29184TIP3 OH252656 0.349 9.621 11.517 -0.2526 0.0259 0.1617 29184TIP3 H152657 0.392 9.536 11.529 0.4485 0.2601 -0.6073 29184TIP3 H252658 0.365 9.667 11.599 -0.3187 -0.4401 0.4428 29185TIP3 OH252659 2.285 11.159 12.341 0.1280 0.3138 0.3176 29185TIP3 H152660 2.236 11.223 12.393 0.0749 -0.3042 1.0504 29185TIP3 H252661 2.312 11.093 12.405 0.4702 -0.2184 -0.3717 29186TIP3 OH252662 2.153 5.036 4.364 0.1545 -0.3822 -0.7084 29186TIP3 H152663 2.131 4.993 4.281 -1.4254 -1.6795 0.3353 29186TIP3 H252664 2.163 4.964 4.426 2.2023 0.5125 0.0865 29187TIP3 OH252665 0.371 5.813 13.295 0.9253 0.3535 -0.2470 29187TIP3 H152666 0.448 5.864 13.268 0.5209 1.3892 0.5193 29187TIP3 H252667 0.340 5.772 13.214 0.7056 2.0886 -1.0707 29188TIP3 OH252668 3.249 12.069 13.226 -0.0684 -0.4072 0.4422 29188TIP3 H152669 3.212 12.128 13.292 0.1952 1.1263 -0.7084 29188TIP3 H252670 3.179 12.059 13.161 1.4027 2.7565 -1.9149 29189TIP3 OH252671 1.686 4.733 11.492 -0.0824 0.3808 -0.2957 29189TIP3 H152672 1.755 4.667 11.493 -0.0171 0.2951 3.1678 29189TIP3 H252673 1.714 4.799 11.556 -2.6658 0.8809 0.4669 29190TIP3 OH252674 2.666 0.187 4.152 -0.0544 0.5533 0.1968 29190TIP3 H152675 2.672 0.186 4.057 0.4684 1.2382 0.2219 29190TIP3 H252676 2.661 0.094 4.177 2.6043 0.2076 -0.3146 29191TIP3 OH252677 1.579 9.058 12.295 0.1767 0.6072 -0.3918 29191TIP3 H152678 1.557 8.992 12.229 -0.3378 2.0474 -1.7311 29191TIP3 H252679 1.509 9.123 12.288 1.2648 1.8664 0.0686 29192TIP3 OH252680 2.195 4.097 1.178 -0.4566 0.0041 0.5862 29192TIP3 H152681 2.186 4.158 1.251 -2.0429 -1.1737 1.4148 29192TIP3 H252682 2.149 4.140 1.105 0.7632 0.9840 0.3509 29193TIP3 OH252683 7.144 5.108 9.914 0.0252 0.3418 0.5522 29193TIP3 H152684 7.152 5.037 9.977 1.0772 1.0970 1.3205 29193TIP3 H252685 7.211 5.089 9.848 -0.8805 -0.2933 -0.2179 29194TIP3 OH252686 7.962 6.256 0.053 -0.1408 -0.1182 0.1625 29194TIP3 H152687 7.953 6.196 14.213 -0.8967 -1.8743 1.6203 29194TIP3 H252688 8.052 6.243 0.085 0.4744 1.2484 -0.8887 29195TIP3 OH252689 0.198 4.900 12.356 -0.2822 0.0959 0.0071 29195TIP3 H152690 0.115 4.947 12.352 -1.0157 -0.9161 1.8689 29195TIP3 H252691 0.209 4.862 12.269 -0.1765 2.7454 -1.2307 29196TIP3 OH252692 9.393 0.101 11.305 0.0623 0.2911 -0.3902 29196TIP3 H152693 9.346 0.055 11.235 -0.3511 3.4037 -2.3459 29196TIP3 H252694 9.485 0.094 11.280 0.1612 -0.7297 0.1924 29197TIP3 OH252695 0.254 8.536 1.683 -0.1499 -0.1397 0.1378 29197TIP3 H152696 0.180 8.491 1.722 0.4867 -1.1465 0.2142 29197TIP3 H252697 0.285 8.596 1.752 -0.5139 -0.1566 0.3156 29198TIP3 OH252698 8.162 8.463 14.121 -0.0737 -0.5313 -0.0313 29198TIP3 H152699 8.188 8.403 14.051 1.1910 0.6764 -0.6394 29198TIP3 H252700 8.219 8.442 14.195 0.0338 -0.4079 -0.0783 29199TIP3 OH252701 8.564 7.537 0.644 0.0806 -0.6183 -0.1707 29199TIP3 H152702 8.573 7.580 0.558 0.3241 0.5797 0.4269 29199TIP3 H252703 8.645 7.486 0.653 0.1876 -0.5217 -0.5326 29200TIP3 OH252704 6.334 3.784 1.110 -0.2278 -0.3737 -0.0829 29200TIP3 H152705 6.421 3.788 1.150 -1.0778 -0.8422 1.9302 29200TIP3 H252706 6.315 3.691 1.104 -0.2458 -0.3006 -1.3636 29201TIP3 OH252707 3.328 12.238 9.648 0.0447 -0.3908 0.2191 29201TIP3 H152708 3.307 0.069 9.631 -0.9191 -0.4486 0.9590 29201TIP3 H252709 3.400 12.241 9.711 -0.1804 -0.1301 0.4694 29202TIP3 OH252710 8.846 1.612 2.009 -0.0458 -0.1695 0.2982 29202TIP3 H152711 8.930 1.605 2.055 -1.3097 0.6221 2.9162 29202TIP3 H252712 8.860 1.681 1.944 1.6424 -0.8611 -0.1196 29203TIP3 OH252713 3.172 4.638 12.218 -0.1351 1.0242 -0.6695 29203TIP3 H152714 3.216 4.554 12.211 0.5517 1.1621 1.3671 29203TIP3 H252715 3.096 4.621 12.274 0.4212 1.8741 0.3793 29204TIP3 OH252716 10.592 2.444 1.388 0.2050 -0.7391 -0.1981 29204TIP3 H152717 10.597 2.529 1.432 -1.2006 -0.5207 -0.4110 29204TIP3 H252718 10.678 2.433 1.348 1.0291 -0.2808 1.3716 29205TIP3 OH252719 11.654 0.822 0.567 -0.1846 0.0275 0.9210 29205TIP3 H152720 11.684 0.732 0.559 1.1217 0.5876 -1.6958 29205TIP3 H252721 11.732 0.872 0.592 -0.0753 0.7941 -0.7790 29206TIP3 OH252722 10.360 1.433 13.649 0.0201 0.8538 -0.5879 29206TIP3 H152723 10.428 1.500 13.658 -0.5335 1.4291 -0.6174 29206TIP3 H252724 10.288 1.465 13.704 0.5267 -0.7558 1.1374 29207TIP3 OH252725 3.573 9.355 3.490 -0.2404 0.2944 0.0336 29207TIP3 H152726 3.563 9.425 3.425 -2.0209 1.0436 1.0516 29207TIP3 H252727 3.668 9.342 3.496 0.0693 1.6597 -1.1719 29208TIP3 OH252728 3.452 11.847 1.295 0.4047 -0.2653 0.2437 29208TIP3 H152729 3.499 11.911 1.242 1.1957 -1.0058 0.0064 29208TIP3 H252730 3.505 11.839 1.375 -0.0788 -0.0950 0.5831 29209TIP3 OH252731 2.422 7.189 10.127 0.0766 0.0910 0.2592 29209TIP3 H152732 2.449 7.122 10.190 -1.4541 -0.6916 0.1252 29209TIP3 H252733 2.412 7.268 10.180 -0.5404 -0.4039 0.9184 29210TIP3 OH252734 2.110 2.041 12.599 1.1583 -0.0404 0.7141 29210TIP3 H152735 2.137 2.119 12.648 2.0746 0.2052 -0.1550 29210TIP3 H252736 2.174 2.033 12.529 -0.1750 -0.3291 -0.5210 29211TIP3 OH252737 6.005 8.291 13.291 0.5461 -0.8745 -0.5384 29211TIP3 H152738 6.077 8.231 13.312 0.3313 -1.3765 -1.1833 29211TIP3 H252739 5.934 8.265 13.351 0.2969 -1.5829 -1.1287 29212TIP3 OH252740 4.358 8.824 4.890 -0.7404 0.1146 0.1654 29212TIP3 H152741 4.417 8.772 4.836 -1.2555 0.6531 -0.9465 29212TIP3 H252742 4.342 8.769 4.967 -0.6979 -1.0749 -0.6359 29213TIP3 OH252743 12.045 7.991 11.956 -0.7361 0.4319 0.2362 29213TIP3 H152744 12.128 7.954 11.927 -1.2456 0.6515 -1.6363 29213TIP3 H252745 12.036 7.962 12.047 2.1622 1.8236 1.0671 29214TIP3 OH252746 4.968 5.193 4.431 -0.2326 0.2482 0.7100 29214TIP3 H152747 4.918 5.116 4.405 -1.6371 1.1997 0.4610 29214TIP3 H252748 5.052 5.185 4.386 -1.8065 0.8387 -2.6093 29215TIP3 OH252749 10.142 0.749 14.211 -0.2528 0.2135 0.3347 29215TIP3 H152750 10.151 0.843 14.224 0.8156 0.0384 0.9709 29215TIP3 H252751 10.211 0.710 0.032 -0.7207 -0.9384 0.1388 29216TIP3 OH252752 8.049 10.464 3.303 -0.1511 0.5146 0.2513 29216TIP3 H152753 8.144 10.474 3.300 -0.1274 1.0129 1.6917 29216TIP3 H252754 8.034 10.383 3.351 -0.4610 0.2174 -0.3327 29217TIP3 OH252755 6.171 2.183 10.855 -0.3431 0.6702 -0.0891 29217TIP3 H152756 6.149 2.180 10.761 1.8966 0.2718 -0.6501 29217TIP3 H252757 6.105 2.126 10.896 -1.3770 0.8638 -1.3951 29218TIP3 OH252758 9.792 1.800 1.231 -0.0600 -0.2416 0.0061 29218TIP3 H152759 9.768 1.757 1.314 -0.2526 -0.6860 -0.2760 29218TIP3 H252760 9.857 1.865 1.256 -2.3874 1.8988 1.0275 29219TIP3 OH252761 9.124 8.798 0.393 0.0008 -0.3382 -0.3688 29219TIP3 H152762 9.080 8.785 0.477 -0.8449 -2.0840 -1.0265 29219TIP3 H252763 9.053 8.823 0.333 0.1888 -1.4180 -1.0546 29220TIP3 OH252764 10.009 7.539 4.334 -0.0744 0.2785 0.1856 29220TIP3 H152765 10.044 7.608 4.278 -1.0835 0.4200 -0.2976 29220TIP3 H252766 9.921 7.523 4.299 0.7214 -2.4566 -0.8270 29221TIP3 OH252767 8.386 8.157 11.545 -0.3549 -0.0929 0.1603 29221TIP3 H152768 8.442 8.136 11.470 1.9187 -0.1209 1.7879 29221TIP3 H252769 8.341 8.075 11.565 1.1530 -0.8472 0.5298 29222TIP3 OH252770 8.935 8.965 2.838 -0.0948 -0.0127 0.3728 29222TIP3 H152771 8.845 8.942 2.816 0.2002 0.4428 -1.4756 29222TIP3 H252772 8.940 9.060 2.823 0.5424 0.0699 1.0375 29223TIP3 OH252773 3.835 6.613 5.649 0.1005 0.0279 -0.2897 29223TIP3 H152774 3.765 6.667 5.685 -0.5330 -0.5910 -0.5675 29223TIP3 H252775 3.837 6.636 5.556 1.3082 1.1580 -0.0196 29224TIP3 OH252776 8.612 1.910 13.755 0.4944 0.3410 0.0695 29224TIP3 H152777 8.587 1.905 13.663 -1.4189 2.0205 0.4194 29224TIP3 H252778 8.552 1.850 13.800 -0.4602 1.5530 0.4815 29225TIP3 OH252779 5.217 9.088 0.510 -0.0478 -0.1796 -0.3543 29225TIP3 H152780 5.139 9.114 0.559 -0.3505 -0.9213 -0.4311 29225TIP3 H252781 5.286 9.144 0.544 -0.6534 0.6575 -0.4490 29226TIP3 OH252782 0.773 7.405 3.143 0.2800 0.1504 0.4268 29226TIP3 H152783 0.813 7.338 3.199 -0.8869 -0.9680 -0.0131 29226TIP3 H252784 0.830 7.409 3.066 0.7111 0.1405 0.7407 29227TIP3 OH252785 10.111 2.275 9.180 -0.3534 0.8454 0.0155 29227TIP3 H152786 10.193 2.323 9.166 0.6442 -0.7274 0.2166 29227TIP3 H252787 10.106 2.214 9.106 -2.0605 1.8214 -0.7344 29228TIP3 OH252788 3.893 7.794 13.897 -0.5072 0.3597 -0.3852 29228TIP3 H152789 3.950 7.804 13.974 -0.1641 2.1754 -0.8377 29228TIP3 H252790 3.804 7.790 13.934 -0.1695 -2.9771 0.3643 29229TIP3 OH252791 11.971 6.382 3.485 0.0025 -0.2650 0.1153 29229TIP3 H152792 12.008 6.360 3.400 1.5138 -0.8972 0.9063 29229TIP3 H252793 12.029 6.450 3.520 -0.3497 -0.3121 0.8181 29230TIP3 OH252794 6.228 2.399 13.591 -0.1799 0.1884 0.1955 29230TIP3 H152795 6.267 2.330 13.644 -0.1200 1.6049 2.0807 29230TIP3 H252796 6.137 2.371 13.579 0.3769 -1.2421 -0.9436 29231TIP3 OH252797 10.129 0.065 13.583 -0.0849 0.2326 -0.3537 29231TIP3 H152798 10.224 0.065 13.570 0.0087 -0.0521 0.2946 29231TIP3 H252799 10.116 0.115 13.664 -0.5941 1.3492 -1.1055 29232TIP3 OH252800 0.739 8.731 9.282 0.3438 -0.0255 0.3504 29232TIP3 H152801 0.809 8.688 9.233 -0.6492 -1.1488 -0.1219 29232TIP3 H252802 0.658 8.697 9.243 -0.4674 -0.1115 2.0332 29233TIP3 OH252803 1.878 3.849 0.746 0.1974 -0.0384 -0.0292 29233TIP3 H152804 1.922 3.888 0.670 0.0288 0.0325 -0.0910 29233TIP3 H252805 1.943 3.855 0.816 -0.6924 2.7432 0.6744 29234TIP3 OH252806 6.858 7.846 2.773 0.7609 0.4927 -0.0995 29234TIP3 H152807 6.830 7.760 2.742 1.1488 0.3312 0.0012 29234TIP3 H252808 6.785 7.876 2.827 0.7848 0.0679 0.1721 29235TIP3 OH252809 7.787 4.852 12.952 -0.0470 -0.0322 -0.3289 29235TIP3 H152810 7.696 4.829 12.972 -0.1318 1.5581 1.4132 29235TIP3 H252811 7.779 4.929 12.895 0.2299 -0.3903 -0.8598 29236TIP3 OH252812 10.197 9.974 2.248 -0.0680 0.7365 -0.0982 29236TIP3 H152813 10.281 9.992 2.289 -0.6844 -0.9377 2.0913 29236TIP3 H252814 10.151 9.918 2.311 -1.7051 -0.7482 -2.4573 29237TIP3 OH252815 7.053 8.170 9.938 0.6474 0.4034 0.1593 29237TIP3 H152816 7.054 8.144 9.846 0.5474 -1.3280 0.6124 29237TIP3 H252817 7.109 8.247 9.942 0.3947 0.6968 -1.3968 29238TIP3 OH252818 2.675 11.179 4.530 0.3752 -0.1176 -0.7204 29238TIP3 H152819 2.603 11.143 4.582 0.8758 -0.4698 -0.2590 29238TIP3 H252820 2.650 11.161 4.439 -0.5811 0.6387 -0.6217 29239TIP3 OH252821 5.770 7.524 4.034 0.3802 -0.5579 0.6975 29239TIP3 H152822 5.689 7.558 4.070 0.0275 -0.6426 -0.0011 29239TIP3 H252823 5.819 7.491 4.110 -0.4026 -0.8563 1.0750 29240TIP3 OH252824 4.399 9.794 13.692 -0.3010 -0.2646 -0.1419 29240TIP3 H152825 4.343 9.807 13.616 -1.2432 1.5058 0.7928 29240TIP3 H252826 4.355 9.726 13.743 -1.1551 0.4964 0.1574 29241TIP3 OH252827 9.766 9.609 10.620 0.4388 -0.2725 0.1199 29241TIP3 H152828 9.826 9.647 10.556 -0.1853 0.4591 -0.0484 29241TIP3 H252829 9.722 9.539 10.573 -1.2519 1.3427 -0.8386 29242TIP3 OH252830 6.847 2.795 10.079 -0.2119 0.1149 -0.4821 29242TIP3 H152831 6.809 2.839 10.004 -1.9315 -0.1340 0.1990 29242TIP3 H252832 6.915 2.739 10.042 -0.2692 0.8242 -1.7086 29243TIP3 OH252833 11.769 4.312 1.247 0.0479 -0.2267 0.0195 29243TIP3 H152834 11.805 4.263 1.320 -0.7884 1.1554 1.4092 29243TIP3 H252835 11.675 4.298 1.252 -0.1117 0.7009 -0.1453 29244TIP3 OH252836 7.571 3.783 10.431 -0.3521 0.6280 0.6731 29244TIP3 H152837 7.577 3.878 10.437 -1.5830 0.7047 1.0320 29244TIP3 H252838 7.632 3.750 10.496 2.3180 1.0713 -1.4130 29245TIP3 OH252839 8.202 9.221 1.105 -0.3374 -0.0825 0.2695 29245TIP3 H152840 8.247 9.173 1.175 0.8230 0.7106 0.0988 29245TIP3 H252841 8.264 9.290 1.080 -1.4900 0.7782 -0.2807 29246TIP3 OH252842 3.677 4.243 12.222 -0.1881 0.2570 0.1522 29246TIP3 H152843 3.658 4.205 12.308 -0.7591 0.1134 -0.0339 29246TIP3 H252844 3.710 4.170 12.170 -1.0189 0.0758 -0.1215 29247TIP3 OH252845 4.466 8.108 5.364 0.6518 -0.2446 -0.1159 29247TIP3 H152846 4.456 8.027 5.415 -0.1767 -1.6615 -2.3839 29247TIP3 H252847 4.380 8.121 5.324 0.5962 2.1452 0.6494 29248TIP3 OH252848 2.426 4.712 11.542 -0.0590 0.3947 -0.5895 29248TIP3 H152849 2.461 4.627 11.516 0.5397 0.4413 0.0434 29248TIP3 H252850 2.333 4.707 11.520 -0.1664 -0.6726 0.0119 29249TIP3 OH252851 7.295 8.810 12.905 0.2407 0.6897 -0.2350 29249TIP3 H152852 7.377 8.823 12.856 -0.3477 1.2679 -1.1105 29249TIP3 H252853 7.321 8.811 12.997 1.1926 1.0849 -0.4959 29250TIP3 OH252854 2.077 3.752 5.026 0.5584 0.9289 -0.0731 29250TIP3 H152855 1.993 3.767 5.070 -0.0510 0.1717 -0.9404 29250TIP3 H252856 2.132 3.825 5.054 0.6191 -0.1119 2.9218 29251TIP3 OH252857 0.197 3.802 13.058 0.2532 -0.1198 -0.6284 29251TIP3 H152858 0.165 3.713 13.048 -0.1412 0.0357 -0.7332 29251TIP3 H252859 0.195 3.839 12.970 2.5137 -0.7110 -1.0039 29252TIP3 OH252860 5.752 10.939 2.430 -0.0101 0.0359 0.1323 29252TIP3 H152861 5.838 10.979 2.421 -1.0026 2.0420 -1.2994 29252TIP3 H252862 5.693 11.013 2.448 -1.8646 -0.8077 -2.0710 29253TIP3 OH252863 10.276 4.363 2.511 0.1730 -0.0593 -0.4325 29253TIP3 H152864 10.223 4.383 2.588 -0.0312 -1.8741 -0.0681 29253TIP3 H252865 10.276 4.268 2.506 2.8956 -0.1300 -0.7648 29254TIP3 OH252866 6.211 12.256 4.088 -0.0642 -0.3201 0.0406 29254TIP3 H152867 6.173 12.169 4.077 0.5125 -0.4860 -0.6894 29254TIP3 H252868 6.206 0.012 4.182 -1.5882 -0.4906 0.0074 29255TIP3 OH252869 7.165 5.833 11.693 0.4581 -0.1647 -0.1973 29255TIP3 H152870 7.203 5.834 11.781 -3.4620 -0.2869 1.7127 29255TIP3 H252871 7.147 5.741 11.676 -0.9422 0.0701 -0.0585 29256TIP3 OH252872 9.720 11.083 3.817 0.1210 -0.0194 0.2889 29256TIP3 H152873 9.796 11.119 3.773 -1.3234 0.4835 -1.9564 29256TIP3 H252874 9.676 11.159 3.855 0.4809 -0.2600 1.2228 29257TIP3 OH252875 7.787 4.553 10.214 -0.1648 -0.0822 -0.0761 29257TIP3 H152876 7.801 4.465 10.179 -1.8741 -0.2288 -0.4706 29257TIP3 H252877 7.830 4.611 10.151 -0.1613 -0.5612 -0.5227 29258TIP3 OH252878 0.707 1.492 5.639 0.5662 -0.3516 0.1926 29258TIP3 H152879 0.660 1.505 5.556 0.8128 -0.8985 -0.0424 29258TIP3 H252880 0.677 1.563 5.695 0.3328 -0.0170 -0.3404 29259TIP3 OH252881 8.541 3.880 12.913 -0.4358 -0.5827 -0.5543 29259TIP3 H152882 8.493 3.960 12.894 -0.6735 -0.7054 -0.4791 29259TIP3 H252883 8.473 3.818 12.941 0.0082 -0.1294 1.6581 29260TIP3 OH252884 7.227 7.391 1.670 0.2626 0.0344 -0.1251 29260TIP3 H152885 7.246 7.407 1.762 2.3011 2.7531 -0.8770 29260TIP3 H252886 7.151 7.446 1.651 0.4154 0.1964 -0.2678 29261TIP3 OH252887 2.651 11.216 12.585 -0.0844 0.8112 0.3519 29261TIP3 H152888 2.735 11.261 12.580 -0.3047 1.3049 1.0928 29261TIP3 H252889 2.586 11.284 12.570 -0.3551 0.3967 -0.4027 29262TIP3 OH252890 5.973 4.022 3.889 -0.5251 0.3598 -0.2519 29262TIP3 H152891 6.042 4.079 3.922 0.7474 0.2424 -2.4634 29262TIP3 H252892 5.899 4.036 3.947 1.4570 0.1829 2.4973 29263TIP3 OH252893 2.145 10.910 4.085 -0.1185 -0.3075 -0.2803 29263TIP3 H152894 2.078 10.910 4.016 0.7193 -0.1715 -1.1137 29263TIP3 H252895 2.200 10.835 4.064 0.4679 0.0630 -0.0869 29264TIP3 OH252896 6.732 5.995 14.032 -0.2932 0.1428 0.2335 29264TIP3 H152897 6.650 6.019 14.075 0.3198 1.1835 0.8586 29264TIP3 H252898 6.799 6.050 14.074 0.4622 0.5944 -1.4443 29265TIP3 OH252899 4.728 9.954 3.193 0.0210 0.2917 0.4331 29265TIP3 H152900 4.823 9.940 3.192 -0.0606 -0.2533 -0.0364 29265TIP3 H252901 4.717 10.044 3.164 0.2359 -0.6945 -3.1222 29266TIP3 OH252902 12.170 9.662 10.562 -0.0274 -0.2304 0.3084 29266TIP3 H152903 12.091 9.711 10.581 0.4329 0.3292 0.8202 29266TIP3 H252904 12.142 9.570 10.562 -0.4346 -0.1328 1.8247 29267TIP3 OH252905 1.425 9.333 10.891 -0.0400 0.2897 -0.0732 29267TIP3 H152906 1.426 9.299 10.802 -4.2504 0.7387 -0.4710 29267TIP3 H252907 1.433 9.256 10.946 0.0118 -0.2751 -0.8577 29268TIP3 OH252908 7.244 9.159 11.705 0.3551 0.0188 0.6191 29268TIP3 H152909 7.259 9.088 11.767 1.4588 -0.5256 -0.2488 29268TIP3 H252910 7.290 9.132 11.625 -0.7544 0.8550 -0.3348 29269TIP3 OH252911 2.924 5.548 1.385 -0.4726 -0.7703 -0.0230 29269TIP3 H152912 2.945 5.564 1.293 1.3849 -2.5157 0.0127 29269TIP3 H252913 2.861 5.616 1.408 1.4510 1.7513 -1.6613 29270TIP3 OH252914 8.450 1.207 12.445 0.2157 0.4090 1.0425 29270TIP3 H152915 8.488 1.295 12.434 -0.1341 0.3832 -0.5675 29270TIP3 H252916 8.516 1.148 12.408 0.8436 -0.1226 2.9206 29271TIP3 OH252917 6.982 6.688 11.020 0.7937 -0.3497 -0.8346 29271TIP3 H152918 6.916 6.671 11.087 0.4351 0.2766 -1.0191 29271TIP3 H252919 6.935 6.733 10.950 1.2040 -0.8250 -1.4271 29272TIP3 OH252920 7.643 4.389 11.179 -0.2132 -0.1178 0.0400 29272TIP3 H152921 7.568 4.330 11.182 -1.5773 1.5278 -0.4647 29272TIP3 H252922 7.622 4.458 11.242 -0.4475 1.8139 -2.0413 29273TIP3 OH252923 4.250 2.358 11.425 -0.6738 -0.2145 0.3543 29273TIP3 H152924 4.221 2.426 11.485 -2.9744 -0.1982 -0.6418 29273TIP3 H252925 4.306 2.403 11.362 -2.6924 1.0084 -0.6779 29274TIP3 OH252926 11.315 1.340 4.890 0.1351 -0.1294 0.6974 29274TIP3 H152927 11.294 1.375 4.976 -1.0598 -4.4781 2.4279 29274TIP3 H252928 11.410 1.326 4.891 0.4202 1.5724 0.4684 29275TIP3 OH252929 0.991 6.953 13.566 -0.2500 0.6831 0.0773 29275TIP3 H152930 0.928 7.022 13.544 0.8162 1.2299 -1.4170 29275TIP3 H252931 1.075 6.998 13.571 0.5947 -0.5974 -1.7289 29276TIP3 OH252932 11.099 2.160 13.754 0.2048 0.1478 0.5413 29276TIP3 H152933 11.160 2.091 13.781 0.3469 0.4578 1.0136 29276TIP3 H252934 11.099 2.223 13.826 -0.6804 0.1523 0.5526 29277TIP3 OH252935 6.496 7.421 12.476 -0.4698 -0.4634 0.4075 29277TIP3 H152936 6.479 7.514 12.487 2.3649 0.2100 -0.3071 29277TIP3 H252937 6.463 7.400 12.389 -0.3313 0.0627 0.2295 29278TIP3 OH252938 9.134 3.249 3.358 0.0876 -0.1944 0.3785 29278TIP3 H152939 9.174 3.188 3.421 0.0101 0.0398 0.6569 29278TIP3 H252940 9.160 3.215 3.272 -1.3259 -1.6018 0.4558 29279TIP3 OH252941 1.426 6.010 10.998 -0.0596 0.0427 0.6876 29279TIP3 H152942 1.446 5.917 10.985 -0.5965 0.0412 -0.2012 29279TIP3 H252943 1.412 6.019 11.092 0.5538 -0.6625 0.8530 29280TIP3 OH252944 6.230 0.214 11.017 0.2990 -0.7676 -0.1947 29280TIP3 H152945 6.145 0.178 10.991 -0.3500 0.5837 -0.0546 29280TIP3 H252946 6.248 0.281 10.951 0.6393 -0.1805 0.4790 29281TIP3 OH252947 7.161 3.376 11.225 0.3248 -0.3861 -0.0294 29281TIP3 H152948 7.122 3.371 11.312 0.4025 -2.2051 -0.0665 29281TIP3 H252949 7.157 3.287 11.192 0.8583 0.1617 -1.6571 29282TIP3 OH252950 0.927 9.537 10.031 -0.6597 -0.3982 -0.2736 29282TIP3 H152951 0.903 9.600 10.099 0.8861 0.6417 -0.6398 29282TIP3 H252952 0.865 9.465 10.042 -1.6916 0.6313 0.9547 29283TIP3 OH252953 11.547 11.618 2.777 0.2702 0.0203 -0.6083 29283TIP3 H152954 11.552 11.621 2.873 1.8796 -0.2776 -0.6690 29283TIP3 H252955 11.533 11.526 2.757 0.5906 -0.0106 -0.6876 29284TIP3 OH252956 1.687 7.867 2.889 0.2539 -0.2988 0.1141 29284TIP3 H152957 1.713 7.877 2.798 1.4148 -1.9029 0.2261 29284TIP3 H252958 1.641 7.784 2.892 1.3014 -0.8697 1.1873 29285TIP3 OH252959 5.509 1.975 4.800 0.1441 -0.4911 -0.4969 29285TIP3 H152960 5.507 1.886 4.836 2.4983 -1.3271 -2.1692 29285TIP3 H252961 5.591 2.012 4.832 -0.2774 0.6920 -0.7393 29286TIP3 OH252962 0.201 7.062 9.515 0.3324 0.5188 -0.0989 29286TIP3 H152963 0.182 6.979 9.472 -0.4782 -0.0003 1.1894 29286TIP3 H252964 0.127 7.118 9.493 1.1575 1.1266 -1.4438 29287TIP3 OH252965 4.828 9.188 13.113 0.1445 0.1728 0.0778 29287TIP3 H152966 4.736 9.214 13.105 -0.1902 -0.9801 0.0495 29287TIP3 H252967 4.877 9.260 13.072 -0.6752 1.1975 0.8451 29288TIP3 OH252968 5.075 0.988 11.229 -0.0092 0.5350 0.1965 29288TIP3 H152969 5.042 0.903 11.256 1.1837 0.6236 2.0690 29288TIP3 H252970 4.996 1.036 11.202 -0.6233 -1.3580 -1.6906 29289TIP3 OH252971 8.583 5.220 2.812 0.0370 -0.2841 -0.2361 29289TIP3 H152972 8.581 5.169 2.731 1.3118 0.2310 -0.6179 29289TIP3 H252973 8.623 5.163 2.877 -0.9623 -0.6887 0.0430 29290TIP3 OH252974 4.139 0.456 4.650 -0.7940 -0.1542 0.0512 29290TIP3 H152975 4.090 0.383 4.687 -0.3242 -0.6391 -0.2728 29290TIP3 H252976 4.226 0.420 4.632 -0.6942 0.3656 -0.5356 29291TIP3 OH252977 9.468 4.699 0.057 0.1384 0.3773 -0.1679 29291TIP3 H152978 9.466 4.612 0.097 -1.3821 0.3533 -0.2665 29291TIP3 H252979 9.498 4.683 14.200 -1.1541 -0.1948 -0.5127 29292TIP3 OH252980 4.000 3.084 1.494 -0.2322 -0.4344 0.0914 29292TIP3 H152981 4.047 3.009 1.457 -1.3588 -0.5886 -1.0756 29292TIP3 H252982 4.031 3.088 1.585 0.1877 -2.0322 0.0616 29293TIP3 OH252983 5.627 11.599 10.572 -0.4281 -0.2630 0.3977 29293TIP3 H152984 5.689 11.630 10.506 -2.3009 1.5936 -0.6130 29293TIP3 H252985 5.612 11.507 10.550 1.0499 -0.4174 -0.0468 29294TIP3 OH252986 8.724 1.045 13.855 0.2168 -0.4696 0.2821 29294TIP3 H152987 8.657 0.987 13.892 -1.0795 0.6305 -0.2382 29294TIP3 H252988 8.689 1.071 13.770 0.4295 1.5477 0.7467 29295TIP3 OH252989 12.180 2.786 13.262 0.0625 0.4995 -0.1709 29295TIP3 H152990 12.248 2.750 13.205 -0.3338 -1.5550 0.5679 29295TIP3 H252991 12.229 2.829 13.332 0.6690 -1.1378 0.4693 29296TIP3 OH252992 10.577 0.132 12.103 0.3290 -0.3793 0.3753 29296TIP3 H152993 10.644 0.178 12.052 -1.6261 2.4558 0.1668 29296TIP3 H252994 10.580 0.174 12.189 -0.6758 -0.7537 0.6000 29297TIP3 OH252995 2.753 7.697 12.700 -0.5914 -0.6449 -0.0595 29297TIP3 H152996 2.671 7.703 12.748 0.6303 0.2924 2.0953 29297TIP3 H252997 2.783 7.607 12.714 -0.1548 -0.3343 1.2294 29298TIP3 OH252998 11.550 5.308 13.018 0.1486 0.0386 0.2136 29298TIP3 H152999 11.538 5.325 13.112 1.4085 0.3313 0.3418 29298TIP3 H253000 11.635 5.265 13.013 0.2046 0.2609 -0.8250 29299TIP3 OH253001 12.076 11.639 13.827 -0.0646 0.0429 0.7831 29299TIP3 H153002 12.090 11.729 13.855 0.7404 0.0538 0.3634 29299TIP3 H253003 11.986 11.638 13.795 -0.6774 0.2744 2.3708 29300TIP3 OH253004 8.655 8.183 1.394 0.0234 -0.2270 -0.1306 29300TIP3 H153005 8.630 8.106 1.342 -1.7149 1.0762 -1.3385 29300TIP3 H253006 8.724 8.225 1.344 -0.3459 0.0036 -0.4556 29301TIP3 OH253007 7.145 11.836 13.395 -0.2479 0.2158 -0.4456 29301TIP3 H153008 7.161 11.899 13.466 -0.7180 -2.3390 2.0748 29301TIP3 H253009 7.070 11.872 13.348 0.1108 2.0245 0.2595 29302TIP3 OH253010 0.541 0.436 3.716 0.3201 0.2225 0.5678 29302TIP3 H153011 0.471 0.491 3.750 1.5125 0.9784 1.9116 29302TIP3 H253012 0.605 0.432 3.787 0.5277 -2.4797 0.3334 29303TIP3 OH253013 8.716 8.571 0.937 -0.0677 0.2006 0.4458 29303TIP3 H153014 8.706 8.484 0.900 -2.1144 0.5797 -0.0067 29303TIP3 H253015 8.713 8.630 0.861 -1.0085 0.7841 0.9170 29304TIP3 OH253016 1.736 12.225 3.910 0.6616 0.1427 -0.0569 29304TIP3 H153017 1.798 12.193 3.845 0.6404 -1.2090 0.5530 29304TIP3 H253018 1.652 12.229 3.865 0.7098 -0.4801 -0.2099 29305TIP3 OH253019 11.742 3.618 3.865 -0.2002 -0.4679 -0.0630 29305TIP3 H153020 11.810 3.556 3.837 1.9938 0.4142 2.8213 29305TIP3 H253021 11.675 3.563 3.905 -0.3031 -1.2164 -1.1882 29306TIP3 OH253022 10.987 1.214 2.933 0.0317 0.2589 0.0932 29306TIP3 H153023 10.965 1.179 2.847 -0.5471 -2.7483 1.3044 29306TIP3 H253024 11.082 1.211 2.937 0.0468 0.1525 -0.3533 29307TIP3 OH253025 10.728 9.654 4.510 -0.0646 -0.0225 -0.1897 29307TIP3 H153026 10.798 9.603 4.549 -1.3001 -1.2877 0.4592 29307TIP3 H253027 10.693 9.706 4.582 -1.6462 -1.5670 0.2392 29308TIP3 OH253028 0.058 7.653 2.828 0.0242 0.3179 -0.7762 29308TIP3 H153029 0.083 7.603 2.750 1.0634 1.1694 -1.0023 29308TIP3 H253030 0.064 7.744 2.801 -1.0107 0.5989 -0.1034 29309TIP3 OH253031 1.354 12.103 3.421 0.4678 0.3350 0.1573 29309TIP3 H153032 1.321 12.150 3.497 1.7689 -0.9946 1.6267 29309TIP3 H253033 1.277 12.087 3.366 -0.6653 0.5130 1.6557 29310TIP3 OH253034 11.065 11.536 2.850 -0.3267 0.2505 -1.0002 29310TIP3 H153035 11.069 11.568 2.940 -0.9585 -1.1245 -0.4654 29310TIP3 H253036 11.131 11.587 2.804 0.7630 0.2351 0.4770 29311TIP3 OH253037 7.640 2.419 11.689 0.2991 0.3697 0.2345 29311TIP3 H153038 7.674 2.375 11.611 -0.9247 1.1379 -0.7715 29311TIP3 H253039 7.709 2.482 11.712 1.1739 -0.6564 0.4760 29312TIP3 OH253040 3.329 4.400 2.486 0.4134 0.6262 -0.2433 29312TIP3 H153041 3.369 4.430 2.567 0.9632 0.1371 -0.3302 29312TIP3 H253042 3.379 4.443 2.417 -0.2103 1.2394 -0.3308 29313TIP3 OH253043 10.469 7.588 11.090 0.2410 -0.4960 0.6766 29313TIP3 H153044 10.448 7.593 10.997 -0.2145 -1.4498 0.7232 29313TIP3 H253045 10.550 7.536 11.093 0.4204 -0.2104 0.7908 29314TIP3 OH253046 4.354 11.964 10.473 0.5105 -0.7720 -0.4684 29314TIP3 H153047 4.273 12.009 10.495 0.7891 -0.3725 -0.2437 29314TIP3 H253048 4.326 11.887 10.423 0.1489 1.1502 -3.4860 29315TIP3 OH253049 10.083 8.342 3.278 0.1238 -0.5857 0.1994 29315TIP3 H153050 10.168 8.322 3.317 0.3331 1.6926 1.0684 29315TIP3 H253051 10.093 8.319 3.186 1.3727 -1.2160 0.4719 29316TIP3 OH253052 0.457 11.779 1.565 -1.1477 0.5757 0.3123 29316TIP3 H153053 0.385 11.782 1.628 -1.0668 -0.2078 0.4542 29316TIP3 H253054 0.491 11.690 1.572 -1.6755 0.1965 -1.4583 29317TIP3 OH253055 1.419 8.255 0.471 -0.2198 -0.8288 -0.0353 29317TIP3 H153056 1.443 8.324 0.532 0.3688 -0.4538 -0.6731 29317TIP3 H253057 1.324 8.250 0.476 -0.6446 2.2231 -2.2471 29318TIP3 OH253058 11.097 5.034 1.020 -0.3753 0.3948 -0.1780 29318TIP3 H153059 11.146 5.036 1.103 -0.9734 -3.3701 0.4149 29318TIP3 H253060 11.011 5.069 1.042 0.2368 1.7943 0.1147 29319TIP3 OH253061 1.348 1.725 2.303 -0.1185 0.4799 0.0476 29319TIP3 H153062 1.388 1.811 2.313 1.0930 0.2373 -2.1047 29319TIP3 H253063 1.374 1.696 2.215 -1.3729 -1.6295 0.2945 29320TIP3 OH253064 3.347 1.301 13.206 0.2951 0.5178 0.3052 29320TIP3 H153065 3.409 1.234 13.176 -1.0157 0.3004 -2.1318 29320TIP3 H253066 3.401 1.379 13.219 1.4653 -0.3406 0.8808 29321TIP3 OH253067 7.192 6.427 13.237 -0.5376 0.5617 0.4082 29321TIP3 H153068 7.141 6.350 13.213 0.4971 0.0540 -0.2306 29321TIP3 H253069 7.217 6.412 13.328 0.5316 -0.3852 -0.0112 29322TIP3 OH253070 11.950 3.799 2.431 -0.0173 -0.6658 -0.1430 29322TIP3 H153071 11.868 3.832 2.468 0.9636 1.4545 0.2604 29322TIP3 H253072 11.995 3.760 2.506 0.3101 0.2098 0.1289 29323TIP3 OH253073 2.375 5.251 0.967 0.2528 -0.6112 -0.2500 29323TIP3 H153074 2.386 5.304 1.046 0.4826 1.0016 -1.3165 29323TIP3 H253075 2.327 5.307 0.907 -0.2121 -1.9317 -1.1617 29324TIP3 OH253076 1.051 11.319 14.218 -0.1514 0.4647 -0.0971 29324TIP3 H153077 0.960 11.316 14.187 -0.2394 -0.0893 0.1988 29324TIP3 H253078 1.100 11.268 14.153 0.0815 1.3649 -0.6540 29325TIP3 OH253079 1.943 9.582 4.435 0.0074 0.0043 -0.2436 29325TIP3 H153080 1.987 9.658 4.475 0.3918 0.9193 -2.2754 29325TIP3 H253081 2.000 9.508 4.457 0.7900 0.6475 -0.0225 29326TIP3 OH253082 4.016 10.297 13.575 -0.1520 0.1977 -0.6945 29326TIP3 H153083 4.052 10.361 13.514 -0.4817 2.7718 1.6131 29326TIP3 H253084 3.927 10.327 13.592 -0.6098 -1.3650 -0.1326 29327TIP3 OH253085 3.281 5.621 3.127 -0.3458 0.5943 -0.4452 29327TIP3 H153086 3.229 5.564 3.070 -1.7760 1.5973 -0.1954 29327TIP3 H253087 3.295 5.570 3.207 2.0828 -1.0113 -1.7640 29328TIP3 OH253088 6.077 1.247 0.027 -0.3445 -0.3880 0.1404 29328TIP3 H153089 6.132 1.318 0.060 -1.2623 1.3881 -1.9255 29328TIP3 H253090 6.109 1.231 14.171 -1.9071 -0.6257 -0.4061 29329TIP3 OH253091 11.978 3.239 0.312 0.3981 -0.0515 0.1477 29329TIP3 H153092 11.898 3.244 0.365 -0.2289 -0.7607 -0.7053 29329TIP3 H253093 11.970 3.157 0.264 0.6644 0.8421 -1.4902 29330TIP3 OH253094 6.359 7.839 12.059 0.9458 0.2927 -0.3899 29330TIP3 H153095 6.366 7.781 11.983 -1.4597 0.1009 -0.5353 29330TIP3 H253096 6.356 7.927 12.021 0.1724 0.2229 -0.5027 29331TIP3 OH253097 12.059 3.727 2.671 -0.4084 -0.1892 -0.1198 29331TIP3 H153098 12.129 3.773 2.717 0.9244 -2.2422 0.0539 29331TIP3 H253099 11.988 3.720 2.734 0.7052 -1.3912 1.0403 29332TIP3 OH253100 11.353 8.703 3.219 0.1308 -0.2120 -0.1932 29332TIP3 H153101 11.386 8.780 3.173 -0.1070 0.6512 1.0163 29332TIP3 H253102 11.278 8.674 3.168 -0.8294 1.4123 0.2485 29333TIP3 OH253103 3.900 5.900 11.648 0.3570 0.1796 -0.0304 29333TIP3 H153104 3.850 5.821 11.669 -0.4345 0.5967 -0.2713 29333TIP3 H253105 3.833 5.968 11.638 1.0753 1.0989 1.1125 29334TIP3 OH253106 1.143 8.054 9.617 -0.2656 -0.3735 -0.2398 29334TIP3 H153107 1.211 8.090 9.674 -1.0740 1.6192 -0.4585 29334TIP3 H253108 1.149 8.106 9.537 -3.6885 1.7388 0.6704 29335TIP3 OH253109 5.662 10.365 11.517 0.5505 -0.1392 0.1897 29335TIP3 H153110 5.648 10.330 11.605 -2.2288 0.9749 0.2943 29335TIP3 H253111 5.618 10.303 11.459 2.4026 -0.8886 -0.4644 29336TIP3 OH253112 7.357 11.240 5.176 -0.0526 -0.3080 0.2601 29336TIP3 H153113 7.387 11.291 5.251 -0.5330 -0.5101 0.6037 29336TIP3 H253114 7.366 11.149 5.204 0.9418 -0.4228 -0.4039 29337TIP3 OH253115 6.586 11.101 10.042 -0.4445 0.1017 0.3647 29337TIP3 H153116 6.675 11.069 10.026 -0.3197 0.7060 -0.1728 29337TIP3 H253117 6.597 11.178 10.096 -0.5629 0.7584 -0.5223 29338TIP3 OH253118 9.591 3.997 3.894 0.2093 0.2110 0.4513 29338TIP3 H153119 9.517 4.055 3.914 -0.0621 0.6871 -1.6862 29338TIP3 H253120 9.551 3.920 3.854 0.5546 -1.6692 3.4056 29339TIP3 OH253121 11.201 2.924 3.121 0.0898 0.3380 -0.0274 29339TIP3 H153122 11.130 2.946 3.181 1.0411 -1.7794 2.0008 29339TIP3 H253123 11.272 2.982 3.146 0.4210 -0.4083 0.7982 29340TIP3 OH253124 11.458 2.506 10.614 -0.1177 0.6687 -0.2746 29340TIP3 H153125 11.552 2.518 10.619 0.4160 -2.0784 -1.7897 29340TIP3 H253126 11.433 2.541 10.529 -0.8061 2.8288 0.7527 29341TIP3 OH253127 7.651 7.941 12.619 -0.0412 -0.1713 -0.2801 29341TIP3 H153128 7.730 7.892 12.597 -0.2532 0.0316 -1.6159 29341TIP3 H253129 7.622 7.905 12.702 1.5039 -0.1815 0.2895 29342TIP3 OH253130 11.779 9.893 2.168 -0.7637 0.1390 -0.2477 29342TIP3 H153131 11.760 9.964 2.107 1.0023 1.7022 0.9092 29342TIP3 H253132 11.851 9.845 2.127 0.3662 1.1393 0.4794 29343TIP3 OH253133 11.479 1.712 12.968 -0.6922 -0.5068 -0.4926 29343TIP3 H153134 11.462 1.786 13.026 0.1072 -0.5169 -0.2392 29343TIP3 H253135 11.569 1.724 12.938 0.4934 -2.7783 1.7135 29344TIP3 OH253136 11.674 10.418 1.841 -0.3052 0.1441 0.1578 29344TIP3 H153137 11.617 10.489 1.812 -1.0547 -0.2806 0.5497 29344TIP3 H253138 11.642 10.395 1.928 -1.1490 -1.7558 -0.5862 29345TIP3 OH253139 3.383 7.526 10.209 0.1255 -0.4961 -0.2008 29345TIP3 H153140 3.452 7.495 10.268 1.6943 1.0227 -1.1595 29345TIP3 H253141 3.335 7.591 10.261 1.1845 0.4653 -0.3868 29346TIP3 OH253142 8.902 8.627 11.192 0.1712 0.1081 -0.2440 29346TIP3 H153143 8.946 8.633 11.107 3.3473 -0.2159 1.2403 29346TIP3 H253144 8.962 8.669 11.254 -3.0424 2.5171 1.6258 29347TIP3 OH253145 8.418 10.525 3.773 0.3193 0.1900 -0.4507 29347TIP3 H153146 8.480 10.452 3.778 -0.5777 -0.5811 -0.3373 29347TIP3 H253147 8.380 10.530 3.861 1.5479 1.8754 0.0439 29348TIP3 OH253148 11.911 9.594 2.374 -0.5514 -0.2154 0.7196 29348TIP3 H153149 11.867 9.566 2.294 -0.5857 2.3011 -0.2376 29348TIP3 H253150 12.002 9.605 2.349 -0.6693 1.1721 0.7987 29349TIP3 OH253151 2.166 3.290 10.250 -0.7155 -0.4430 -0.1272 29349TIP3 H153152 2.174 3.349 10.324 -1.5927 3.9155 -3.1220 29349TIP3 H253153 2.255 3.256 10.236 0.4962 2.2992 0.3038 29350TIP3 OH253154 5.168 9.061 9.823 -0.3497 0.0173 0.4630 29350TIP3 H153155 5.191 8.968 9.813 -2.0049 -0.2410 -1.5813 29350TIP3 H253156 5.215 9.105 9.752 -0.6995 0.5349 0.5489 29351TIP3 OH253157 10.104 5.355 10.306 -0.3699 -0.3887 0.3906 29351TIP3 H153158 10.023 5.330 10.261 -0.3186 0.2784 -0.0986 29351TIP3 H253159 10.101 5.309 10.389 -1.3981 -0.1513 0.5018 29352TIP3 OH253160 1.282 1.029 12.639 0.2392 0.6592 0.2361 29352TIP3 H153161 1.224 1.085 12.691 -0.1596 1.0217 -0.5767 29352TIP3 H253162 1.223 0.966 12.597 0.2737 1.6390 -1.3723 29353TIP3 OH253163 6.632 2.049 4.737 0.8739 0.2926 -0.1125 29353TIP3 H153164 6.626 2.144 4.745 0.0169 0.1268 1.7479 29353TIP3 H253165 6.676 2.021 4.817 1.2062 -0.8794 -0.6833 29354TIP3 OH253166 7.294 8.632 3.043 -0.0008 -0.3620 0.0013 29354TIP3 H153167 7.277 8.611 2.951 0.8635 -0.7262 -0.0825 29354TIP3 H253168 7.374 8.685 3.041 1.3360 -2.2614 0.6982 29355TIP3 OH253169 5.126 5.774 13.121 0.2542 0.0020 -0.2259 29355TIP3 H153170 5.159 5.707 13.181 0.3968 -0.7929 -1.1592 29355TIP3 H253171 5.066 5.726 13.063 0.0823 0.7590 -0.6860 29356TIP3 OH253172 6.190 9.134 4.285 -0.1360 -0.4131 -0.3566 29356TIP3 H153173 6.119 9.157 4.225 -0.6654 0.4951 0.5752 29356TIP3 H253174 6.232 9.218 4.305 -0.3187 -0.6073 0.9319 29357TIP3 OH253175 8.237 10.192 13.941 -0.2567 -0.3271 -0.0926 29357TIP3 H153176 8.234 10.210 14.035 -0.7167 0.9664 -0.3295 29357TIP3 H253177 8.301 10.121 13.931 0.1891 -0.1067 1.1347 29358TIP3 OH253178 2.956 12.057 0.556 -0.3689 0.1454 0.8992 29358TIP3 H153179 2.935 12.089 0.644 -1.8343 -1.7103 1.2992 29358TIP3 H253180 2.988 11.968 0.570 -0.9914 -0.3212 -0.4624 29359TIP3 OH253181 3.550 11.232 13.093 0.1601 0.3348 0.1825 29359TIP3 H153182 3.456 11.214 13.084 0.3446 -0.3235 -0.5523 29359TIP3 H253183 3.580 11.170 13.160 -0.1100 1.2176 1.1267 29360TIP3 OH253184 6.316 1.615 3.663 -0.2964 0.2964 -0.0928 29360TIP3 H153185 6.232 1.632 3.620 -0.2607 -0.6413 -0.5665 29360TIP3 H253186 6.380 1.659 3.607 -0.2252 -1.1001 -1.1951 29361TIP3 OH253187 11.918 9.965 13.653 0.5336 0.1435 0.1811 29361TIP3 H153188 11.939 10.022 13.727 0.6723 -1.5234 1.4903 29361TIP3 H253189 11.832 9.996 13.623 0.6368 1.0690 0.7871 29362TIP3 OH253190 1.786 8.136 2.504 -0.0679 0.1605 -0.1808 29362TIP3 H153191 1.701 8.097 2.523 0.1015 0.5548 1.5933 29362TIP3 H253192 1.765 8.214 2.452 -0.8043 0.2033 0.1559 29363TIP3 OH253193 8.552 4.688 3.514 0.5206 -0.0496 0.0779 29363TIP3 H153194 8.583 4.708 3.425 0.8954 -1.6015 -0.1777 29363TIP3 H253195 8.481 4.749 3.529 -0.1083 -0.3102 -1.6415 29364TIP3 OH253196 7.247 3.188 9.649 -0.4489 -0.3454 0.3650 29364TIP3 H153197 7.177 3.227 9.598 -1.0043 -1.6770 0.0609 29364TIP3 H253198 7.208 3.169 9.734 -0.6865 -1.6864 -0.0159 29365TIP3 OH253199 1.016 12.213 10.158 -0.0088 -0.5480 0.3352 29365TIP3 H153200 0.932 12.176 10.131 0.8866 -1.4327 -1.4772 29365TIP3 H253201 1.052 12.149 10.219 -0.5007 -0.3191 0.8758 29366TIP3 OH253202 11.773 7.306 9.228 0.0862 -0.3552 0.1130 29366TIP3 H153203 11.744 7.256 9.305 0.5304 -1.8992 -0.6925 29366TIP3 H253204 11.711 7.283 9.159 1.6477 -1.7052 -0.9224 29367TIP3 OH253205 9.999 10.654 13.552 -0.3049 0.9854 -0.4481 29367TIP3 H153206 10.072 10.649 13.490 0.7176 1.1968 0.7115 29367TIP3 H253207 10.000 10.569 13.597 0.0683 1.4709 0.4814 29368TIP3 OH253208 8.693 2.088 12.514 -0.4802 -0.1262 0.1636 29368TIP3 H153209 8.785 2.066 12.531 -0.3335 0.0544 -0.3694 29368TIP3 H253210 8.659 2.115 12.599 -0.1005 -0.4081 0.4109 29369TIP3 OH253211 3.034 9.283 11.606 -0.0760 0.0083 -0.1974 29369TIP3 H153212 3.129 9.282 11.621 -0.1118 -1.0814 0.0476 29369TIP3 H253213 2.999 9.336 11.677 0.2308 -0.7351 0.5130 29370TIP3 OH253214 10.760 9.398 3.292 -0.3703 -0.1421 -0.5410 29370TIP3 H153215 10.684 9.350 3.326 0.2528 0.3349 1.6814 29370TIP3 H253216 10.820 9.329 3.263 -0.7622 -0.5982 -0.3004 29371TIP3 OH253217 9.194 5.475 3.205 -0.4390 -0.2854 0.0913 29371TIP3 H153218 9.182 5.446 3.295 0.5592 -1.9197 -0.2626 29371TIP3 H253219 9.259 5.545 3.210 0.6323 -1.2737 0.5474 29372TIP3 OH253220 1.038 3.746 8.995 -0.2062 -0.1556 -0.0671 29372TIP3 H153221 1.064 3.679 8.932 0.4171 1.2512 -1.3697 29372TIP3 H253222 0.942 3.746 8.992 -0.1805 0.1992 -1.3754 29373TIP3 OH253223 6.365 4.393 3.869 -0.5479 -0.3951 0.2120 29373TIP3 H153224 6.350 4.425 3.780 -0.7947 -1.5358 -0.1666 29373TIP3 H253225 6.352 4.471 3.924 -1.2613 0.1385 -0.6698 29374TIP3 OH253226 6.833 10.319 0.156 -0.3400 0.0255 0.0996 29374TIP3 H153227 6.739 10.300 0.164 -0.2083 -1.0357 -0.6730 29374TIP3 H253228 6.851 10.316 0.062 0.7106 -1.0792 0.3111 29375TIP3 OH253229 9.662 0.286 13.476 -0.1274 0.6288 -0.5195 29375TIP3 H153230 9.600 0.290 13.548 1.6842 1.7918 1.0932 29375TIP3 H253231 9.670 0.193 13.456 -3.1685 0.4942 -1.6069 29376TIP3 OH253232 10.191 1.884 13.875 0.1933 0.1013 0.1447 29376TIP3 H153233 10.118 1.826 13.853 -0.7128 0.7671 1.2420 29376TIP3 H253234 10.162 1.970 13.845 0.4450 0.4006 0.7528 29377TIP3 OH253235 1.507 0.470 13.212 -0.0604 -0.3114 0.8331 29377TIP3 H153236 1.465 0.545 13.170 0.3746 -0.8606 -0.6575 29377TIP3 H253237 1.509 0.402 13.144 1.5430 -0.9152 1.4206 29378TIP3 OH253238 3.829 11.411 3.059 -0.4672 0.0499 -0.1471 29378TIP3 H153239 3.863 11.423 2.971 0.9901 2.9301 0.6734 29378TIP3 H253240 3.906 11.398 3.114 -1.0314 1.4696 1.0742 29379TIP3 OH253241 6.615 3.046 12.755 -0.0823 -0.1149 -0.1992 29379TIP3 H153242 6.680 2.998 12.806 -1.3568 -2.0821 -0.3284 29379TIP3 H253243 6.644 3.137 12.760 0.2566 -0.2752 3.4575 29380TIP3 OH253244 8.598 0.851 13.992 0.2418 0.4899 0.0579 29380TIP3 H153245 8.592 0.767 13.947 -0.9530 0.7687 -0.3481 29380TIP3 H253246 8.525 0.849 14.054 -1.9887 2.5517 -2.3051 29381TIP3 OH253247 6.071 0.556 2.585 -0.0714 -0.6392 0.2189 29381TIP3 H153248 6.163 0.537 2.567 -0.0855 -1.0119 0.5206 29381TIP3 H253249 6.072 0.612 2.662 0.0178 1.4495 -1.2116 29382TIP3 OH253250 5.715 8.703 12.531 -0.3732 0.1929 -0.1555 29382TIP3 H153251 5.809 8.692 12.546 -0.5110 -2.2070 -0.7018 29382TIP3 H253252 5.689 8.771 12.593 1.0778 -1.6053 2.6086 29383TIP3 OH253253 5.194 4.050 3.121 -0.3766 -0.0146 0.0342 29383TIP3 H153254 5.114 4.095 3.095 -1.5649 -1.9453 0.1613 29383TIP3 H253255 5.225 4.098 3.198 1.0487 3.3881 -2.4034 29384TIP3 OH253256 1.276 11.096 1.449 0.1758 0.3109 0.4871 29384TIP3 H153257 1.297 11.098 1.542 -3.2259 0.8926 1.3591 29384TIP3 H253258 1.331 11.164 1.411 1.8604 -0.1370 1.9433 29385TIP3 OH253259 5.020 8.999 10.198 0.0330 -0.2796 0.1376 29385TIP3 H153260 5.053 9.082 10.165 -0.0138 -0.7134 -1.0583 29385TIP3 H253261 4.929 8.996 10.167 -0.7263 0.2606 2.1774 29386TIP3 OH253262 6.945 11.480 9.324 -0.5923 0.6693 -0.3983 29386TIP3 H153263 7.008 11.521 9.384 -0.6681 -0.3883 0.4378 29386TIP3 H253264 6.993 11.406 9.287 -1.5567 -0.5930 0.8090 29387TIP3 OH253265 5.898 9.117 9.232 0.2922 -0.7456 0.5314 29387TIP3 H153266 5.955 9.049 9.269 1.4454 -0.6115 -0.9064 29387TIP3 H253267 5.945 9.148 9.155 0.1564 2.2624 1.5566 29388TIP3 OH253268 2.902 7.828 12.355 0.0246 0.5492 -0.6839 29388TIP3 H153269 2.889 7.911 12.400 -0.7620 -0.1170 0.3765 29388TIP3 H253270 2.824 7.818 12.301 -0.4925 -0.0775 0.1591 29389TIP3 OH253271 0.803 10.785 10.257 -0.7347 0.5734 0.2122 29389TIP3 H153272 0.730 10.728 10.230 -1.9336 2.5745 -0.9856 29389TIP3 H253273 0.825 10.834 10.179 2.3446 -0.3295 0.3946 29390TIP3 OH253274 9.901 0.695 8.950 0.1915 -0.0054 0.2647 29390TIP3 H153275 9.986 0.734 8.972 0.7307 -0.8789 -0.1631 29390TIP3 H253276 9.897 0.616 9.004 -0.0060 -0.3678 -0.2716 29391TIP3 OH253277 11.745 9.545 3.790 -0.1041 -0.0682 -0.4786 29391TIP3 H153278 11.697 9.469 3.758 -1.4763 0.4012 0.3726 29391TIP3 H253279 11.796 9.575 3.715 2.0677 -2.9585 -0.3443 29392TIP3 OH253280 5.235 2.097 2.526 -0.4459 0.2950 -0.1152 29392TIP3 H153281 5.321 2.125 2.558 -0.7363 1.2765 -0.1758 29392TIP3 H253282 5.212 2.161 2.459 -1.1368 -0.0851 -0.2519 29393TIP3 OH253283 5.049 12.101 10.696 0.1802 0.2285 -0.3145 29393TIP3 H153284 4.981 12.035 10.682 0.2545 -0.1686 1.0528 29393TIP3 H253285 5.131 12.051 10.700 0.3887 0.5456 -0.5308 29394TIP3 OH253286 4.629 6.831 13.705 -0.1360 0.5665 -0.2401 29394TIP3 H153287 4.666 6.918 13.692 -0.1828 0.6584 0.2188 29394TIP3 H253288 4.668 6.800 13.787 -0.2537 0.2289 -0.3094 29395TIP3 OH253289 7.960 8.731 13.293 -0.1273 0.5527 0.2107 29395TIP3 H153290 7.983 8.682 13.372 -0.0228 -1.1990 -0.8602 29395TIP3 H253291 8.027 8.798 13.286 -0.3224 0.9451 1.7667 29396TIP3 OH253292 9.468 11.827 9.023 0.3710 -0.5058 0.3959 29396TIP3 H153293 9.518 11.862 9.096 1.9467 1.0595 -1.3337 29396TIP3 H253294 9.381 11.866 9.032 0.6911 0.0670 1.1364 29397TIP3 OH253295 11.331 10.747 2.862 -0.0182 0.3575 -0.2505 29397TIP3 H153296 11.339 10.688 2.937 -1.7241 0.5933 0.1602 29397TIP3 H253297 11.418 10.746 2.822 0.1004 -2.2105 -0.1077 29398TIP3 OH253298 3.481 1.966 3.645 0.4021 0.1993 -0.2011 29398TIP3 H153299 3.397 1.981 3.601 -0.3799 0.4677 1.3236 29398TIP3 H253300 3.538 1.931 3.576 -1.0453 -0.2971 -1.1941 29399TIP3 OH253301 5.139 9.694 12.810 0.0610 0.6544 -0.2406 29399TIP3 H153302 5.129 9.697 12.905 -1.2114 -1.1720 -0.2530 29399TIP3 H253303 5.199 9.622 12.794 -1.5044 -0.5861 -0.8437 29400TIP3 OH253304 5.348 10.203 1.992 0.1074 0.5517 -0.1020 29400TIP3 H153305 5.297 10.272 1.948 0.0567 -0.0672 -1.0459 29400TIP3 H253306 5.337 10.222 2.085 0.8858 2.3945 -0.3346 29401TIP3 OH253307 1.312 3.430 4.800 -0.3226 -0.3240 -0.1872 29401TIP3 H153308 1.327 3.479 4.720 1.0166 -0.8936 -0.3128 29401TIP3 H253309 1.217 3.434 4.814 -0.7030 -0.9794 -2.2746 29402TIP3 OH253310 8.498 1.778 4.050 0.2304 0.2498 0.4143 29402TIP3 H153311 8.550 1.769 4.130 0.5069 -0.6704 0.1418 29402TIP3 H253312 8.526 1.862 4.013 1.3627 -0.1156 0.3990 29403TIP3 OH253313 6.699 11.508 8.552 -0.0408 -0.3843 -0.2010 29403TIP3 H153314 6.658 11.434 8.508 -0.0041 -0.3468 -0.3001 29403TIP3 H253315 6.688 11.491 8.645 0.0698 -0.5718 -0.2218 29404TIP3 OH253316 5.061 11.158 11.386 -0.4818 -0.7621 0.2346 29404TIP3 H153317 4.986 11.105 11.412 -1.9400 0.9501 -0.3476 29404TIP3 H253318 5.077 11.133 11.295 -2.2331 0.8869 -0.5933 29405TIP3 OH253319 9.497 0.163 9.086 0.2964 0.3194 0.0837 29405TIP3 H153320 9.451 0.142 9.166 1.4719 -1.6959 0.3091 29405TIP3 H253321 9.431 0.159 9.017 -0.1633 -1.0825 0.5782 29406TIP3 OH253322 8.792 1.607 3.213 -0.8742 -0.0163 0.3019 29406TIP3 H153323 8.770 1.691 3.255 -2.8358 -0.5488 0.4347 29406TIP3 H253324 8.737 1.604 3.135 0.0413 -0.6856 -0.3377 29407TIP3 OH253325 3.647 3.150 4.206 -0.0739 -0.1915 0.4014 29407TIP3 H153326 3.629 3.195 4.124 -0.3678 2.3324 1.7699 29407TIP3 H253327 3.561 3.121 4.236 -0.1431 0.1175 0.4999 29408TIP3 OH253328 4.785 6.532 0.860 0.4334 -0.4046 -0.1090 29408TIP3 H153329 4.725 6.520 0.786 0.0733 -0.3186 0.1658 29408TIP3 H253330 4.826 6.446 0.872 0.8641 -0.2967 -0.7193 29409TIP3 OH253331 7.879 8.804 12.532 -0.4908 -0.2957 -0.4003 29409TIP3 H153332 7.928 8.829 12.611 -0.5019 -0.6377 -0.2805 29409TIP3 H253333 7.817 8.738 12.563 -0.9373 0.0340 -0.5778 29410TIP3 OH253334 4.931 1.186 1.590 -0.3529 -0.5192 0.9744 29410TIP3 H153335 4.949 1.099 1.624 0.6473 -1.2174 -1.1645 29410TIP3 H253336 4.877 1.228 1.657 0.9160 -2.0062 3.0168 29411TIP3 OH253337 1.882 3.818 10.570 -0.3742 0.7041 0.0893 29411TIP3 H153338 1.824 3.861 10.507 -1.1452 -0.1332 0.2084 29411TIP3 H253339 1.858 3.855 10.655 -0.3082 0.7960 0.0689 29412TIP3 OH253340 10.375 3.367 1.026 -0.5664 -0.2188 -0.1376 29412TIP3 H153341 10.459 3.338 0.993 -0.2361 -1.1897 1.4548 29412TIP3 H253342 10.395 3.408 1.111 -1.5696 0.5148 -0.2364 29413TIP3 OH253343 5.607 6.225 4.809 -0.4810 0.1682 -0.0139 29413TIP3 H153344 5.592 6.134 4.783 2.6532 -0.7420 0.9450 29413TIP3 H253345 5.541 6.242 4.876 -1.0190 -1.4536 -0.0999 29414TIP3 OH253346 11.598 8.854 1.561 -0.6098 0.3229 -0.3060 29414TIP3 H153347 11.599 8.822 1.471 -1.6014 -2.8478 0.6675 29414TIP3 H253348 11.691 8.859 1.586 -0.3296 1.2285 -1.4579 29415TIP3 OH253349 0.439 5.413 9.271 0.7126 0.0864 0.6823 29415TIP3 H153350 0.459 5.482 9.207 -0.7052 -0.1673 -0.0767 29415TIP3 H253351 0.511 5.350 9.261 -0.7246 -1.2494 -2.6006 29416TIP3 OH253352 5.617 1.411 4.730 0.3278 0.2229 0.3451 29416TIP3 H153353 5.696 1.397 4.678 0.9323 0.8755 1.0693 29416TIP3 H253354 5.552 1.352 4.691 1.5893 -1.4886 0.6983 29417TIP3 OH253355 11.829 5.882 13.454 -0.1166 0.0504 -0.3982 29417TIP3 H153356 11.835 5.839 13.369 0.9188 -0.2249 -0.2070 29417TIP3 H253357 11.751 5.937 13.449 -0.0794 0.0168 -1.5103 29418TIP3 OH253358 12.039 11.858 10.605 -0.2190 -0.5890 -0.2408 29418TIP3 H153359 11.998 11.850 10.518 -1.7743 -2.0265 0.5661 29418TIP3 H253360 11.966 11.881 10.663 0.7564 0.0995 0.7484 29419TIP3 OH253361 7.079 12.057 11.296 0.7061 -0.2205 -0.1421 29419TIP3 H153362 6.995 12.081 11.257 0.6187 0.8817 0.6818 29419TIP3 H253363 7.093 11.966 11.269 -1.3644 -0.8676 0.7213 29420TIP3 OH253364 9.421 11.728 11.030 0.2103 -0.2218 -0.4030 29420TIP3 H153365 9.352 11.663 11.017 0.1447 -0.3128 0.3400 29420TIP3 H253366 9.378 11.801 11.074 -0.0101 0.9169 -2.3850 29421TIP3 OH253367 9.074 2.153 13.498 -0.1029 -0.4634 -0.4459 29421TIP3 H153368 8.979 2.145 13.510 0.0458 -0.1785 1.1448 29421TIP3 H253369 9.084 2.224 13.434 -0.9616 -0.6014 -0.7436 29422TIP3 OH253370 5.439 3.075 10.817 0.0667 -0.3620 0.0858 29422TIP3 H153371 5.441 2.983 10.842 0.4256 -0.0355 1.3224 29422TIP3 H253372 5.380 3.078 10.742 -0.3723 -1.5163 0.3632 29423TIP3 OH253373 1.515 8.061 14.076 -0.6503 0.2913 -0.1824 29423TIP3 H153374 1.596 8.090 14.033 1.0239 -1.2638 1.7449 29423TIP3 H253375 1.493 8.133 14.135 -0.2243 0.4125 -0.1635 29424TIP3 OH253376 5.645 6.822 1.723 -0.0084 -0.0697 -0.2386 29424TIP3 H153377 5.608 6.906 1.749 -0.3417 -0.2526 -0.1088 29424TIP3 H253378 5.596 6.757 1.774 -0.4482 -0.4074 -1.0693 29425TIP3 OH253379 11.077 9.186 3.846 0.3600 0.4499 0.5106 29425TIP3 H153380 11.055 9.162 3.936 0.5256 -0.8813 0.2143 29425TIP3 H253381 11.044 9.276 3.836 0.0881 0.5081 1.8002 29426TIP3 OH253382 5.591 1.300 12.137 0.2343 -0.0514 -0.4196 29426TIP3 H153383 5.640 1.312 12.056 1.4646 -3.0514 -0.2610 29426TIP3 H253384 5.594 1.385 12.181 2.9164 0.6096 -1.7265 29427TIP3 OH253385 8.787 6.570 0.543 -0.2757 0.1035 0.1601 29427TIP3 H153386 8.729 6.500 0.513 -1.7571 1.6234 -0.6735 29427TIP3 H253387 8.874 6.540 0.518 -1.0240 -0.7258 -1.6522 29428TIP3 OH253388 2.372 9.549 10.397 0.1238 0.3542 0.1797 29428TIP3 H153389 2.340 9.459 10.395 0.5955 0.1865 0.0888 29428TIP3 H253390 2.467 9.541 10.399 0.1582 0.8073 2.2791 29429TIP3 OH253391 12.076 5.983 13.030 0.1959 -0.1595 0.0611 29429TIP3 H153392 12.148 5.935 13.069 -0.8044 -1.3699 0.4792 29429TIP3 H253393 12.067 5.947 12.942 -0.3229 -0.4877 0.2445 29430TIP3 OH253394 5.460 7.815 0.875 0.2961 -0.4777 -0.6055 29430TIP3 H153395 5.411 7.779 0.801 -2.5472 1.1081 0.3424 29430TIP3 H253396 5.476 7.906 0.851 -0.4282 -0.0159 0.5477 29431TIP3 OH253397 2.099 4.700 2.919 0.0468 -0.0999 0.0146 29431TIP3 H153398 2.141 4.698 3.005 -0.1443 -1.0434 0.0980 29431TIP3 H253399 2.099 4.608 2.890 2.7328 0.4684 -2.2877 29432TIP3 OH253400 1.241 4.997 4.654 0.1562 -0.2960 -0.9615 29432TIP3 H153401 1.199 5.076 4.618 -3.5875 -1.6714 -0.1219 29432TIP3 H253402 1.255 4.941 4.578 0.1739 0.0931 -1.2477 29433TIP3 OH253403 5.850 1.749 3.967 -0.0550 0.2889 0.7802 29433TIP3 H153404 5.776 1.785 4.016 0.2389 2.0884 -0.0150 29433TIP3 H253405 5.828 1.657 3.954 -1.6656 0.5533 1.4394 29434TIP3 OH253406 6.845 3.704 14.135 0.1271 -0.3078 -0.1181 29434TIP3 H153407 6.918 3.668 14.083 -0.3665 -1.7730 0.1692 29434TIP3 H253408 6.888 3.747 14.209 0.7165 -1.1473 0.0478 29435TIP3 OH253409 11.806 11.090 1.614 0.2847 -0.6151 -0.8846 29435TIP3 H153410 11.746 11.115 1.544 -1.0728 -1.4835 -0.0829 29435TIP3 H253411 11.755 11.104 1.695 1.8563 0.5385 -0.0342 29436TIP3 OH253412 2.954 7.829 11.139 -0.9561 0.3517 -0.0947 29436TIP3 H153413 2.934 7.749 11.091 0.4163 0.4563 -0.8872 29436TIP3 H253414 2.977 7.893 11.072 -1.6115 1.3035 0.5564 29437TIP3 OH253415 4.127 2.937 10.099 -0.2213 0.5591 0.3626 29437TIP3 H153416 4.084 2.883 10.166 2.6581 -1.5922 0.6715 29437TIP3 H253417 4.161 3.012 10.147 -1.2017 0.8651 0.6050 29438TIP3 OH253418 1.525 11.261 1.387 0.5259 -0.3339 -0.2209 29438TIP3 H153419 1.602 11.211 1.413 0.2308 -0.1082 1.1910 29438TIP3 H253420 1.505 11.315 1.463 -1.3606 -0.8116 -0.3324 29439TIP3 OH253421 3.979 1.433 5.012 0.1198 -0.6267 -0.2057 29439TIP3 H153422 3.891 1.459 4.984 0.1829 -1.2039 -0.9940 29439TIP3 H253423 4.038 1.494 4.966 0.2248 -1.5900 -1.4111 29440TIP3 OH253424 4.094 4.770 9.861 0.1022 0.5045 -0.2897 29440TIP3 H153425 4.107 4.678 9.837 -0.7767 0.0197 0.9550 29440TIP3 H253426 4.065 4.812 9.780 -1.5719 -0.7893 -0.4155 29441TIP3 OH253427 3.237 1.716 3.694 -0.4723 0.0233 0.5369 29441TIP3 H153428 3.156 1.666 3.694 -0.1996 -0.4358 -0.0367 29441TIP3 H253429 3.210 1.806 3.677 -0.9336 0.0211 1.2057 29442TIP3 OH253430 7.287 1.556 12.029 0.1126 0.4170 0.2329 29442TIP3 H153431 7.225 1.521 12.092 -1.9000 -0.9974 -2.3526 29442TIP3 H253432 7.241 1.553 11.945 3.0568 1.0128 -1.5530 29443TIP3 OH253433 2.636 1.196 3.175 -0.6335 0.0231 -0.0852 29443TIP3 H153434 2.620 1.103 3.187 -1.5999 0.1261 -0.5679 29443TIP3 H253435 2.727 1.201 3.146 0.0001 -0.6312 1.6419 29444TIP3 OH253436 4.698 10.739 11.419 0.5989 0.0309 -0.1619 29444TIP3 H153437 4.708 10.832 11.400 0.5180 -0.3107 -2.1197 29444TIP3 H253438 4.786 10.709 11.440 0.5799 0.5863 0.7588 29445TIP3 OH253439 3.620 12.220 3.464 0.0634 -0.1810 -0.2352 29445TIP3 H153440 3.576 12.189 3.385 2.3608 -1.0145 -1.2772 29445TIP3 H253441 3.676 0.030 3.433 -0.6764 1.0374 1.0970 29446TIP3 OH253442 7.191 9.076 2.574 -0.2211 0.5309 0.2320 29446TIP3 H153443 7.213 9.085 2.667 1.2196 1.2429 -0.1470 29446TIP3 H253444 7.115 9.133 2.561 -0.5051 0.3316 0.9853 29447TIP3 OH253445 3.287 2.373 4.433 0.0334 -0.3220 0.3058 29447TIP3 H153446 3.215 2.436 4.437 0.3606 0.0991 -0.2122 29447TIP3 H253447 3.340 2.392 4.511 0.8240 0.9202 -0.5049 29448TIP3 OH253448 1.413 4.826 13.287 -0.2794 0.3607 0.1762 29448TIP3 H153449 1.361 4.748 13.268 2.6961 -1.4611 -1.3023 29448TIP3 H253450 1.465 4.840 13.208 1.2834 2.1940 1.4307 29449TIP3 OH253451 9.513 1.196 3.216 -0.3150 0.5586 -0.4082 29449TIP3 H153452 9.535 1.269 3.159 4.3325 0.3405 0.7380 29449TIP3 H253453 9.543 1.119 3.169 0.9342 0.1056 1.0557 29450TIP3 OH253454 2.582 10.793 2.990 0.0707 0.0349 0.0553 29450TIP3 H153455 2.627 10.726 2.939 -1.5190 -1.6001 0.6641 29450TIP3 H253456 2.531 10.842 2.926 -2.0070 -2.0752 -0.0632 29451TIP3 OH253457 11.621 3.266 11.753 -0.4153 0.1500 -0.1969 29451TIP3 H153458 11.619 3.362 11.753 -0.5986 0.1484 -1.0441 29451TIP3 H253459 11.711 3.244 11.730 -0.1132 0.1069 0.9448 29452TIP3 OH253460 0.553 2.596 0.828 -0.3062 0.2602 -0.3151 29452TIP3 H153461 0.642 2.629 0.818 0.7014 -1.2993 2.3949 29452TIP3 H253462 0.524 2.631 0.913 -1.0601 -1.6515 0.2688 29453TIP3 OH253463 3.442 9.372 0.876 -0.5524 -0.4973 -0.6824 29453TIP3 H153464 3.459 9.370 0.970 -1.3944 -0.8933 -0.5309 29453TIP3 H253465 3.521 9.411 0.838 0.3561 -1.5722 0.0498 29454TIP3 OH253466 10.073 1.373 4.286 -0.0383 0.3431 0.6228 29454TIP3 H153467 9.988 1.369 4.242 0.1477 0.5288 0.2428 29454TIP3 H253468 10.086 1.467 4.303 0.8575 0.5213 -0.8475 29455TIP3 OH253469 6.293 2.325 9.208 -0.3984 0.2727 0.3247 29455TIP3 H153470 6.256 2.305 9.122 -0.9215 -0.2074 0.6548 29455TIP3 H253471 6.321 2.241 9.243 1.7746 0.7123 -0.2360 29456TIP3 OH253472 4.829 6.329 11.962 0.4933 0.2042 -0.0081 29456TIP3 H153473 4.797 6.411 11.923 -0.9366 0.6427 1.9963 29456TIP3 H253474 4.909 6.310 11.912 -1.3569 0.5098 -3.3811 29457TIP3 OH253475 1.256 7.638 4.202 0.3996 -0.2100 0.0176 29457TIP3 H153476 1.165 7.613 4.182 0.0035 0.8619 0.4071 29457TIP3 H253477 1.293 7.561 4.245 -0.2555 -0.7459 -0.3575 29458TIP3 OH253478 4.992 3.140 0.070 0.1119 0.2296 -0.0518 29458TIP3 H153479 5.040 3.212 0.030 1.4914 1.4748 3.4861 29458TIP3 H253480 5.058 3.090 0.118 -1.4970 -0.4730 1.5530 29459TIP3 OH253481 1.913 6.787 9.784 0.6713 -0.2399 0.0370 29459TIP3 H153482 1.863 6.706 9.797 -1.5843 0.8482 -1.1920 29459TIP3 H253483 1.879 6.847 9.851 0.8468 0.2855 -0.3383 29460TIP3 OH253484 6.268 1.490 0.047 -0.2685 -0.1269 0.0437 29460TIP3 H153485 6.239 1.569 0.001 0.0168 0.2948 0.5904 29460TIP3 H253486 6.363 1.492 0.041 -0.2204 0.0091 0.7765 29461TIP3 OH253487 11.675 0.909 1.087 0.1073 -0.2926 -0.1912 29461TIP3 H153488 11.641 0.860 1.013 -1.1476 -0.3834 0.4130 29461TIP3 H253489 11.745 0.854 1.122 -0.6060 -1.2023 -0.1361 29462TIP3 OH253490 10.348 10.496 2.916 0.3883 -0.1246 0.3062 29462TIP3 H153491 10.309 10.441 2.847 0.9208 -1.0532 0.7230 29462TIP3 H253492 10.275 10.520 2.972 -0.0647 0.7129 -0.6237 29463TIP3 OH253493 3.500 6.025 11.103 -0.2931 -0.1169 0.2868 29463TIP3 H153494 3.468 5.948 11.057 -0.4858 -1.2181 2.1634 29463TIP3 H253495 3.589 6.037 11.070 -0.4227 -0.8516 -0.3699 29464TIP3 OH253496 1.630 2.363 9.389 -0.0183 -0.2279 -0.5489 29464TIP3 H153497 1.610 2.428 9.322 3.1565 -0.9520 -2.3843 29464TIP3 H253498 1.645 2.282 9.341 1.3235 -1.0401 1.1201 29465TIP3 OH253499 5.504 11.801 11.613 0.1609 0.0180 -0.5041 29465TIP3 H153500 5.497 11.708 11.637 -2.2063 0.3847 0.5509 29465TIP3 H253501 5.549 11.801 11.529 0.8262 -2.0242 -0.2025 29466TIP3 OH253502 5.498 10.659 11.736 -0.3557 -0.2809 -0.4071 29466TIP3 H153503 5.511 10.743 11.780 -0.9611 -0.4851 0.1922 29466TIP3 H253504 5.559 10.660 11.662 -1.4305 1.3457 -1.3349 29467TIP3 OH253505 2.928 10.779 1.869 0.3014 0.1348 0.2921 29467TIP3 H153506 2.910 10.852 1.810 -0.6112 -0.3643 -0.0648 29467TIP3 H253507 2.947 10.820 1.954 0.9316 0.8225 -0.1684 29468TIP3 OH253508 0.416 1.408 10.907 -0.2025 -0.1533 0.1678 29468TIP3 H153509 0.344 1.454 10.950 -0.3102 0.9851 -1.1497 29468TIP3 H253510 0.463 1.365 10.978 -0.6051 1.3201 1.3766 29469TIP3 OH253511 5.840 9.011 10.751 0.3850 -0.1047 -0.2400 29469TIP3 H153512 5.927 9.009 10.790 0.5510 -0.1050 -0.6067 29469TIP3 H253513 5.840 9.090 10.696 -0.1153 0.3312 0.3783 29470TIP3 OH253514 6.122 10.648 3.553 0.2786 -0.1850 0.3033 29470TIP3 H153515 6.128 10.732 3.597 0.2232 0.0946 -0.2138 29470TIP3 H253516 6.171 10.588 3.609 -1.3679 -0.2753 1.7659 29471TIP3 OH253517 5.818 11.188 4.380 -0.5552 0.3301 -0.0085 29471TIP3 H153518 5.804 11.238 4.299 0.5105 -0.0812 -0.4595 29471TIP3 H253519 5.731 11.154 4.402 -0.6571 -0.5783 -1.6700 29472TIP3 OH253520 4.731 0.284 13.406 -0.3650 -0.1712 0.0778 29472TIP3 H153521 4.775 0.331 13.477 -1.0994 2.7316 -1.2032 29472TIP3 H253522 4.668 0.227 13.449 0.8755 -0.3210 1.7802 29473TIP3 OH253523 0.541 7.769 4.029 -1.0244 0.1686 -0.1910 29473TIP3 H153524 0.496 7.793 3.948 -0.4011 -0.0349 -0.6028 29473TIP3 H253525 0.471 7.762 4.094 -1.3369 2.0996 -0.2787 29474TIP3 OH253526 0.122 9.519 10.280 0.3849 0.0713 0.0917 29474TIP3 H153527 0.079 9.588 10.229 0.7786 0.3030 0.0681 29474TIP3 H253528 0.175 9.566 10.344 -1.3586 -0.1937 1.8537 29475TIP3 OH253529 0.198 1.136 10.736 -0.6520 0.0670 0.3588 29475TIP3 H153530 0.132 1.091 10.683 1.2547 0.3517 -2.4730 29475TIP3 H253531 0.153 1.212 10.772 -2.1303 -0.3240 -0.5980 29476TIP3 OH253532 12.160 10.509 4.620 -0.1706 -0.0671 -0.3785 29476TIP3 H153533 12.239 10.460 4.594 0.1729 -0.6693 1.6592 29476TIP3 H253534 12.092 10.442 4.629 -0.2467 0.1108 0.3832 29477TIP3 OH253535 6.860 10.661 10.555 0.3079 0.4253 0.5329 29477TIP3 H153536 6.791 10.613 10.510 0.8494 -0.5828 0.7503 29477TIP3 H253537 6.835 10.659 10.648 1.2885 -1.1454 0.8016 29478TIP3 OH253538 8.935 9.360 11.949 0.0412 -0.3090 -0.0584 29478TIP3 H153539 9.016 9.310 11.943 -0.9067 -2.1047 1.0413 29478TIP3 H253540 8.952 9.427 12.015 1.5869 1.4511 -2.1097 29479TIP3 OH253541 12.151 0.757 10.903 -0.1658 -0.5394 0.2159 29479TIP3 H153542 12.123 0.717 10.986 0.5672 -0.8805 0.3011 29479TIP3 H253543 12.167 0.849 10.924 -0.0362 -0.6141 0.4410 29480TIP3 OH253544 0.610 4.680 0.040 -0.4790 -0.3464 -0.3891 29480TIP3 H153545 0.663 4.731 14.211 -1.7069 1.6508 0.0891 29480TIP3 H253546 0.670 4.657 0.110 0.3471 -0.4568 -1.1200 29481TIP3 OH253547 2.080 9.103 3.431 -0.2612 -0.2399 0.0966 29481TIP3 H153548 2.006 9.121 3.372 0.2350 -0.1177 -0.4960 29481TIP3 H253549 2.044 9.116 3.519 -0.4129 1.9350 -0.2288 29482TIP3 OH253550 11.236 4.679 12.462 -0.3546 -0.0606 -0.0641 29482TIP3 H153551 11.242 4.603 12.520 -0.9444 0.0881 0.1972 29482TIP3 H253552 11.262 4.753 12.517 2.6471 -0.3241 -0.9554 29483TIP3 OH253553 0.530 9.083 10.206 0.0888 0.2772 -0.0440 29483TIP3 H153554 0.495 9.168 10.179 0.6770 0.6621 0.3773 29483TIP3 H253555 0.601 9.104 10.266 0.9182 -0.4919 -0.7300 29484TIP3 OH253556 4.520 12.035 13.703 -0.5365 0.2065 0.0702 29484TIP3 H153557 4.608 12.071 13.694 -0.3417 -0.6070 -1.5974 29484TIP3 H253558 4.470 12.074 13.632 -1.1143 -0.5156 0.0654 29485TIP3 OH253559 8.489 3.085 2.635 0.0139 -0.2460 0.4233 29485TIP3 H153560 8.523 3.163 2.590 0.0712 -0.6722 -0.3009 29485TIP3 H253561 8.567 3.035 2.658 -0.0681 -0.7924 -0.4375 29486TIP3 OH253562 7.378 12.238 0.987 0.3088 0.3813 -0.1799 29486TIP3 H153563 7.357 0.054 0.936 -0.0547 1.5325 1.6344 29486TIP3 H253564 7.399 0.010 1.074 1.7222 -1.4250 0.2429 29487TIP3 OH253565 8.364 2.421 12.545 0.2566 0.0353 -0.4575 29487TIP3 H153566 8.345 2.332 12.517 1.3537 -0.6176 0.7695 29487TIP3 H253567 8.279 2.458 12.565 -0.0596 -1.8220 2.0631 29488TIP3 OH253568 0.461 5.455 2.604 0.1551 0.2226 0.2012 29488TIP3 H153569 0.387 5.470 2.662 0.8401 0.3875 1.0530 29488TIP3 H253570 0.434 5.383 2.547 -1.0497 0.9676 -0.2100 29489TIP3 OH253571 7.233 7.885 13.157 0.6282 0.1520 0.2923 29489TIP3 H153572 7.181 7.957 13.120 -0.8652 -0.3556 1.3115 29489TIP3 H253573 7.319 7.924 13.173 0.9122 0.7650 -2.3261 29490TIP3 OH253574 5.556 0.679 4.815 0.2800 0.5682 -0.7596 29490TIP3 H153575 5.547 0.667 4.909 1.0594 -3.0920 -1.0077 29490TIP3 H253576 5.605 0.602 4.785 1.8224 2.5657 -3.9156 29491TIP3 OH253577 8.071 11.536 10.756 0.3862 0.0442 -0.0417 29491TIP3 H153578 8.116 11.544 10.672 1.8803 -2.2139 0.4696 29491TIP3 H253579 8.126 11.585 10.817 -0.3131 1.0719 -0.2092 29492TIP3 OH253580 2.365 4.794 1.985 0.0517 -0.0105 -0.1506 29492TIP3 H153581 2.338 4.801 2.076 0.3404 1.3473 -0.1419 29492TIP3 H253582 2.366 4.700 1.967 -0.2387 -0.2863 1.1651 29493TIP3 OH253583 7.362 9.907 3.323 -0.6898 0.3461 -0.3441 29493TIP3 H153584 7.333 9.849 3.394 -1.7297 1.2972 0.0379 29493TIP3 H253585 7.425 9.855 3.274 0.3883 -0.1880 1.5188 29494TIP3 OH253586 3.290 9.035 0.681 -0.1405 -0.2386 0.4887 29494TIP3 H153587 3.197 9.014 0.691 -0.3470 0.3457 -0.0820 29494TIP3 H253588 3.294 9.130 0.697 0.3024 -0.2019 0.1681 29495TIP3 OH253589 6.506 8.539 9.531 -0.2851 0.5250 0.1420 29495TIP3 H153590 6.482 8.623 9.491 0.7636 1.2518 0.9672 29495TIP3 H253591 6.596 8.551 9.559 -0.1533 -0.8660 0.3712 29496TIP3 OH253592 4.395 8.605 12.465 0.7871 -0.4203 -0.3389 29496TIP3 H153593 4.404 8.648 12.550 0.9358 0.3517 -0.7402 29496TIP3 H253594 4.388 8.512 12.486 0.2812 -0.1919 0.5467 29497TIP3 OH253595 10.420 4.319 4.843 0.4340 -0.5481 0.2592 29497TIP3 H153596 10.436 4.354 4.755 0.6887 -0.3850 0.3696 29497TIP3 H253597 10.365 4.242 4.828 0.4875 -0.5301 -0.0455 29498TIP3 OH253598 11.324 4.433 11.041 -0.1922 -0.2618 -0.2567 29498TIP3 H153599 11.240 4.480 11.046 -0.2752 -0.3933 -0.3827 29498TIP3 H253600 11.353 4.447 10.950 -0.4697 -0.8815 -0.4452 29499TIP3 OH253601 11.700 3.311 9.490 0.0138 -0.1323 0.2729 29499TIP3 H153602 11.712 3.242 9.556 -0.7625 -0.8256 -0.2866 29499TIP3 H253603 11.668 3.264 9.412 0.6234 0.7137 -0.5023 29500TIP3 OH253604 12.208 4.968 3.279 -0.1294 -0.2737 0.1523 29500TIP3 H153605 12.179 4.878 3.291 -0.9460 -0.1567 -0.8377 29500TIP3 H253606 0.003 4.965 3.201 0.8514 -0.1370 0.8447 29501TIP3 OH253607 6.363 2.487 11.455 0.2845 0.0363 -0.0576 29501TIP3 H153608 6.298 2.481 11.525 1.4286 2.3418 1.3243 29501TIP3 H253609 6.312 2.483 11.375 -1.3873 0.1108 0.9541 29502TIP3 OH253610 0.520 8.599 2.586 0.0563 0.3549 -0.3079 29502TIP3 H153611 0.603 8.553 2.582 -0.0683 0.0907 0.1320 29502TIP3 H253612 0.454 8.530 2.591 -0.0548 0.5317 2.1372 29503TIP3 OH253613 1.375 3.407 5.297 -0.4983 0.2823 0.2949 29503TIP3 H153614 1.330 3.324 5.282 0.4687 0.0441 -1.5166 29503TIP3 H253615 1.319 3.472 5.254 0.6876 0.0062 -1.8169 29504TIP3 OH253616 2.473 11.703 14.135 0.1958 0.4066 0.0266 29504TIP3 H153617 2.442 11.731 14.049 -0.0588 0.9273 0.2865 29504TIP3 H253618 2.555 11.751 14.148 0.6664 -0.2941 -0.2731 29505TIP3 OH253619 3.646 5.024 0.613 0.1312 0.1776 0.2219 29505TIP3 H153620 3.617 5.085 0.681 0.8166 0.5778 0.1636 29505TIP3 H253621 3.728 4.988 0.647 -0.8022 -1.5813 0.7761 29506TIP3 OH253622 6.845 9.510 11.764 0.5523 0.2686 0.3051 29506TIP3 H153623 6.908 9.456 11.716 0.7159 -0.3808 1.2343 29506TIP3 H253624 6.783 9.448 11.802 -0.8451 0.9157 -0.8184 29507TIP3 OH253625 10.470 2.972 3.414 -0.6625 -0.2242 0.1809 29507TIP3 H153626 10.410 2.989 3.487 -0.1761 -0.3277 0.6149 29507TIP3 H253627 10.555 2.960 3.456 -0.2570 0.3555 -0.4599 29508TIP3 OH253628 6.843 4.773 0.465 0.0492 -0.6785 0.9721 29508TIP3 H153629 6.933 4.757 0.434 -0.3276 -1.2759 0.1592 29508TIP3 H253630 6.831 4.710 0.536 -0.5822 -2.4381 -0.6078 29509TIP3 OH253631 0.945 1.744 5.479 0.0016 0.2499 -0.4119 29509TIP3 H153632 0.899 1.813 5.430 0.0072 -0.2550 -1.1343 29509TIP3 H253633 1.026 1.786 5.508 0.4424 0.2914 -1.6447 29510TIP3 OH253634 2.973 5.394 13.385 0.7225 -0.4353 -0.1521 29510TIP3 H153635 2.906 5.425 13.445 1.7394 -2.4527 2.1878 29510TIP3 H253636 3.049 5.451 13.401 0.7343 -0.4603 -0.1192 29511TIP3 OH253637 10.113 2.008 0.235 0.1020 0.2302 -0.1440 29511TIP3 H153638 10.123 2.095 0.195 -0.2429 0.0607 -0.6043 29511TIP3 H253639 10.098 2.026 0.327 0.6103 0.6400 -0.1360 29512TIP3 OH253640 6.462 1.211 11.806 0.0959 0.2709 -0.3687 29512TIP3 H153641 6.432 1.206 11.716 -1.5209 2.0872 -0.0051 29512TIP3 H253642 6.426 1.133 11.849 2.5971 -1.7301 -1.6601 29513TIP3 OH253643 0.538 7.854 14.187 -0.5224 0.4603 -0.1704 29513TIP3 H153644 0.534 7.781 0.016 1.1078 -0.7974 -1.4381 29513TIP3 H253645 0.485 7.826 14.113 -1.5814 1.4878 0.1812 29514TIP3 OH253646 5.069 12.068 10.036 0.4420 0.7077 -0.2225 29514TIP3 H153647 5.127 12.120 10.092 -2.1538 2.3333 1.1760 29514TIP3 H253648 5.042 11.994 10.091 0.5015 0.4468 -0.5432 29515TIP3 OH253649 10.664 8.618 4.219 -0.5076 -0.0530 0.0059 29515TIP3 H153650 10.683 8.579 4.134 -2.3596 0.5301 -0.7268 29515TIP3 H253651 10.632 8.545 4.272 0.6270 -0.4124 0.2292 29516TIP3 OH253652 12.061 7.501 10.731 -0.1560 0.1241 -0.3881 29516TIP3 H153653 12.045 7.408 10.713 0.8643 -0.4937 1.6103 29516TIP3 H253654 12.057 7.508 10.826 2.6668 1.5417 -0.2747 29517TIP3 OH253655 3.805 6.650 1.684 0.0635 -0.5885 0.1935 29517TIP3 H153656 3.725 6.613 1.720 -0.4032 0.4310 0.2387 29517TIP3 H253657 3.777 6.698 1.606 0.9597 -2.1374 -1.1437 29518TIP3 OH253658 11.864 9.972 9.212 -0.4877 0.2592 -0.1577 29518TIP3 H153659 11.906 10.033 9.153 0.4450 -0.6313 -0.4423 29518TIP3 H253660 11.929 9.955 9.280 -0.8876 -0.1010 0.1439 29519TIP3 OH253661 1.584 6.576 9.248 0.1963 -0.3384 0.2622 29519TIP3 H153662 1.601 6.658 9.202 2.2405 -1.0698 -0.4338 29519TIP3 H253663 1.614 6.508 9.186 2.1969 -1.4162 2.2609 29520TIP3 OH253664 2.289 9.166 4.328 -0.3542 0.8414 0.4722 29520TIP3 H153665 2.375 9.140 4.295 0.2376 0.6761 2.0548 29520TIP3 H253666 2.246 9.083 4.349 -0.8521 0.9313 -0.1945 29521TIP3 OH253667 4.331 3.172 1.301 0.5291 0.1499 -0.7966 29521TIP3 H153668 4.263 3.108 1.280 0.3241 0.4714 -1.1185 29521TIP3 H253669 4.372 3.191 1.216 -0.6906 1.9098 -1.0347 29522TIP3 OH253670 4.696 10.066 4.924 0.6441 0.4935 -0.4049 29522TIP3 H153671 4.755 9.992 4.910 1.6934 0.2934 3.7006 29522TIP3 H253672 4.753 10.143 4.924 0.4716 0.6395 0.5860 29523TIP3 OH253673 8.868 11.136 10.914 -0.0561 -0.3637 -0.5950 29523TIP3 H153674 8.786 11.157 10.871 0.6712 0.0777 -1.8245 29523TIP3 H253675 8.851 11.149 11.008 -1.7251 -1.5127 -0.7036 29524TIP3 OH253676 8.699 2.458 2.936 -0.0596 -0.3938 -0.5354 29524TIP3 H153677 8.731 2.544 2.963 -0.6307 -0.0076 -1.0695 29524TIP3 H253678 8.621 2.443 2.989 0.4746 -0.9296 0.1098 29525TIP3 OH253679 4.385 7.365 3.171 0.1834 -0.0508 -0.5298 29525TIP3 H153680 4.460 7.404 3.217 0.6509 0.5289 -1.7148 29525TIP3 H253681 4.334 7.322 3.239 1.3444 -0.0385 0.3791 29526TIP3 OH253682 4.574 0.909 5.486 -0.3809 0.6287 -0.1058 29526TIP3 H153683 4.568 0.832 5.542 0.9266 0.2594 -0.4318 29526TIP3 H253684 4.643 0.962 5.526 -1.2446 1.6246 0.0991 29527TIP3 OH253685 1.848 6.621 10.815 -0.6844 -0.1857 -0.3104 29527TIP3 H153686 1.851 6.714 10.833 -1.5833 0.0314 -1.1762 29527TIP3 H253687 1.912 6.582 10.875 -0.4571 0.9521 0.2017 29528TIP3 OH253688 0.899 3.634 4.053 0.0780 -0.4068 0.4621 29528TIP3 H153689 0.811 3.645 4.090 0.7243 -0.6915 2.1838 29528TIP3 H253690 0.885 3.587 3.971 -1.3461 -0.8512 0.9273 29529TIP3 OH253691 3.129 11.419 10.355 -0.6234 -0.2595 -0.3251 29529TIP3 H153692 3.183 11.472 10.414 0.2966 -0.4415 -1.0010 29529TIP3 H253693 3.178 11.414 10.274 -2.0069 0.2082 -1.2223 29530TIP3 OH253694 8.843 10.028 3.992 -0.1144 -0.2868 0.4791 29530TIP3 H153695 8.922 10.074 3.962 -0.6757 0.4321 0.0682 29530TIP3 H253696 8.850 10.030 4.087 -0.8264 1.9821 0.5369 29531TIP3 OH253697 0.348 2.001 2.603 0.1460 -0.3257 -0.1223 29531TIP3 H153698 0.353 2.092 2.632 0.7008 -0.1433 -0.7589 29531TIP3 H253699 0.287 2.003 2.529 1.4061 -0.1746 -1.1888 29532TIP3 OH253700 2.512 5.396 10.091 -0.4215 -0.1612 0.0192 29532TIP3 H153701 2.424 5.431 10.074 0.2567 2.2339 0.9927 29532TIP3 H253702 2.514 5.383 10.186 0.6632 1.1075 0.2031 29533TIP3 OH253703 9.375 4.757 2.189 0.3048 -0.3381 -0.7393 29533TIP3 H153704 9.444 4.800 2.238 -0.5185 0.5382 -0.3280 29533TIP3 H253705 9.415 4.737 2.104 0.9722 0.3920 -0.6024 29534TIP3 OH253706 10.837 0.664 10.333 -0.4699 -0.0041 0.0943 29534TIP3 H153707 10.921 0.626 10.359 -0.2139 -0.5895 -1.5111 29534TIP3 H253708 10.820 0.629 10.245 -0.5694 3.0012 -1.1995 29535TIP3 OH253709 0.201 4.791 14.179 0.6796 -0.2670 0.2407 29535TIP3 H153710 0.158 4.876 14.172 -0.9426 -1.1045 -0.4642 29535TIP3 H253711 0.227 4.784 0.038 1.0133 1.0468 0.2577 29536TIP3 OH253712 6.664 0.283 1.964 -0.5244 -0.1000 -0.4595 29536TIP3 H153713 6.634 0.293 1.874 0.2128 0.3931 -0.6578 29536TIP3 H253714 6.751 0.322 1.965 -1.3079 1.7807 0.9280 29537TIP3 OH253715 8.417 2.717 14.112 0.3470 -0.1811 -0.6999 29537TIP3 H153716 8.495 2.764 14.084 -0.5140 0.4096 -2.2126 29537TIP3 H253717 8.362 2.784 14.152 0.9962 -0.7776 1.3183 29538TIP3 OH253718 9.169 2.823 1.628 -0.0068 -0.3413 0.1210 29538TIP3 H153719 9.101 2.870 1.579 -1.4168 -2.2593 0.1073 29538TIP3 H253720 9.192 2.882 1.700 1.2456 2.0496 -2.0464 29539TIP3 OH253721 1.784 11.925 12.339 0.0291 0.4042 0.1617 29539TIP3 H153722 1.850 11.994 12.353 0.9742 -0.6606 1.0752 29539TIP3 H253723 1.835 11.848 12.314 -0.9529 -0.2193 0.0482 29540TIP3 OH253724 4.006 12.074 3.400 -0.5629 0.1528 1.3259 29540TIP3 H153725 3.993 12.110 3.312 0.2720 -1.5160 0.4749 29540TIP3 H253726 4.088 12.025 3.394 -0.9977 -0.8202 2.7712 29541TIP3 OH253727 10.640 5.597 12.845 0.2383 -0.0410 0.4576 29541TIP3 H153728 10.588 5.525 12.880 -0.9059 -0.6605 -2.2449 29541TIP3 H253729 10.728 5.560 12.835 -0.1843 -0.9120 -0.2672 29542TIP3 OH253730 6.340 11.462 3.598 -0.0635 -0.1120 0.4067 29542TIP3 H153731 6.386 11.500 3.672 -0.1014 0.2585 0.2411 29542TIP3 H253732 6.393 11.386 3.573 0.8543 0.7095 -0.2217 29543TIP3 OH253733 5.031 4.016 3.399 -0.0045 -0.3747 0.7699 29543TIP3 H153734 5.109 4.069 3.380 1.3311 -1.8163 1.9224 29543TIP3 H253735 4.959 4.079 3.401 1.6681 1.6723 3.4279 29544TIP3 OH253736 7.154 9.374 9.853 0.1096 0.8406 0.2466 29544TIP3 H153737 7.216 9.442 9.829 0.8487 0.2514 0.4742 29544TIP3 H253738 7.149 9.379 9.949 -0.3464 1.0067 0.2213 29545TIP3 OH253739 5.325 7.114 1.076 -1.2316 0.5871 -0.1366 29545TIP3 H153740 5.242 7.066 1.081 -1.0133 0.2417 0.2717 29545TIP3 H253741 5.369 7.094 1.159 -0.8147 0.9020 -0.2805 29546TIP3 OH253742 1.050 7.263 2.258 -0.3095 0.5646 0.1151 29546TIP3 H153743 1.022 7.281 2.348 -0.8760 -1.4509 0.3933 29546TIP3 H253744 0.970 7.267 2.206 0.0905 2.2512 -0.4431 29547TIP3 OH253745 8.182 4.242 2.817 0.0568 -0.0662 0.1241 29547TIP3 H153746 8.265 4.274 2.784 -0.3353 1.4420 0.5078 29547TIP3 H253747 8.116 4.292 2.769 -0.6452 -1.2132 -0.1543 29548TIP3 OH253748 3.497 6.986 11.285 0.1261 0.4310 -0.0574 29548TIP3 H153749 3.582 6.981 11.328 0.1497 0.4648 -0.0997 29548TIP3 H253750 3.490 7.076 11.254 0.3825 0.2441 -0.6788 29549TIP3 OH253751 5.495 5.340 4.772 -0.4182 0.2505 0.5046 29549TIP3 H153752 5.485 5.285 4.850 2.5477 0.5205 1.1716 29549TIP3 H253753 5.523 5.425 4.806 1.0102 0.3528 -0.8401 29550TIP3 OH253754 11.960 2.672 11.607 -0.0194 -0.0325 0.6119 29550TIP3 H153755 12.044 2.717 11.599 -0.4776 0.8505 0.6737 29550TIP3 H253756 11.972 2.590 11.559 1.2149 -0.4142 1.5313 29551TIP3 OH253757 0.390 0.228 4.062 0.8536 -0.0858 -0.0633 29551TIP3 H153758 0.358 0.219 3.972 1.7027 0.9498 -0.4922 29551TIP3 H253759 0.354 0.311 4.092 -1.9018 -1.7627 1.6808 29552TIP3 OH253760 6.527 6.545 1.317 0.0053 0.2399 0.2520 29552TIP3 H153761 6.496 6.529 1.228 -0.2860 -0.3382 0.4514 29552TIP3 H253762 6.508 6.637 1.334 -1.4741 -0.0620 0.3139 29553TIP3 OH253763 1.600 2.669 3.235 0.4703 0.0904 0.0424 29553TIP3 H153764 1.595 2.700 3.145 -0.1816 -1.1168 -0.3472 29553TIP3 H253765 1.566 2.580 3.233 -1.2392 0.6352 1.7755 29554TIP3 OH253766 4.180 10.148 4.309 0.2969 -0.0827 0.3074 29554TIP3 H153767 4.230 10.101 4.242 -1.2047 -1.6880 0.2683 29554TIP3 H253768 4.225 10.129 4.391 -0.3235 -1.6876 0.3035 29555TIP3 OH253769 4.520 0.956 0.107 -0.2406 0.5605 -0.1035 29555TIP3 H153770 4.600 0.916 0.073 0.3237 0.5169 1.2198 29555TIP3 H253771 4.451 0.895 0.081 0.2158 0.3238 -0.8002 29556TIP3 OH253772 6.810 6.393 10.833 -0.2997 -0.1385 0.5291 29556TIP3 H153773 6.790 6.459 10.899 -0.4349 -1.0366 1.3951 29556TIP3 H253774 6.904 6.377 10.843 0.1802 1.3425 -1.0283 29557TIP3 OH253775 1.084 8.340 12.098 -0.2473 0.3983 -0.6612 29557TIP3 H153776 1.071 8.266 12.038 2.8230 -1.2061 0.4194 29557TIP3 H253777 1.148 8.396 12.054 0.3263 0.3677 0.0976 29558TIP3 OH253778 10.156 1.599 12.256 -0.0563 0.1890 -0.2707 29558TIP3 H153779 10.225 1.541 12.225 0.3323 0.3720 0.2494 29558TIP3 H253780 10.164 1.677 12.200 0.0009 0.1153 -0.3657 29559TIP3 OH253781 5.606 7.735 12.186 -0.1563 0.6651 0.5222 29559TIP3 H153782 5.514 7.709 12.173 0.2809 -0.9411 0.3554 29559TIP3 H253783 5.642 7.665 12.241 0.9753 1.2889 0.5950 29560TIP3 OH253784 9.855 4.827 3.965 0.5727 0.0099 -0.9502 29560TIP3 H153785 9.824 4.736 3.964 -0.4427 0.3307 0.0182 29560TIP3 H253786 9.846 4.855 3.874 1.7922 -1.1336 -1.4584 29561TIP3 OH253787 1.823 4.964 2.758 -0.4926 0.2723 -0.2506 29561TIP3 H153788 1.754 5.029 2.749 -0.2999 0.6019 0.5646 29561TIP3 H253789 1.793 4.907 2.829 1.8303 2.7824 3.0327 29562TIP3 OH253790 4.492 11.815 2.554 -0.1222 -0.4255 0.0326 29562TIP3 H153791 4.429 11.800 2.484 -0.8709 -1.3542 0.8665 29562TIP3 H253792 4.563 11.753 2.536 0.9054 1.0659 -1.2665 29563TIP3 OH253793 11.694 10.047 1.580 0.4356 -0.1374 -0.2235 29563TIP3 H153794 11.710 10.134 1.617 0.2978 -0.7499 1.3885 29563TIP3 H253795 11.778 10.001 1.588 0.3080 -0.3929 -0.3423 29564TIP3 OH253796 1.911 2.405 11.067 -0.4236 0.4040 0.0117 29564TIP3 H153797 1.900 2.443 10.980 -0.2073 -1.0624 -0.6914 29564TIP3 H253798 1.829 2.357 11.082 -0.8470 1.4141 1.0373 29565TIP3 OH253799 5.913 5.692 10.988 -0.4242 0.3186 1.0058 29565TIP3 H153800 5.936 5.599 10.988 -1.3804 0.0764 0.7229 29565TIP3 H253801 5.819 5.694 11.003 -0.6026 1.1970 -0.0979 29566TIP3 OH253802 1.999 0.852 0.199 0.0298 0.3741 -0.1853 29566TIP3 H153803 1.909 0.869 0.173 -0.0166 0.2898 -0.0827 29566TIP3 H253804 1.998 0.856 0.294 0.6911 3.1359 -0.2185 29567TIP3 OH253805 3.916 9.101 9.589 0.0440 0.0784 0.7079 29567TIP3 H153806 3.875 9.060 9.513 2.8698 1.1893 -1.6012 29567TIP3 H253807 3.869 9.183 9.601 -0.4467 -0.1197 0.1522 29568TIP3 OH253808 8.900 4.734 10.665 -0.4877 -0.4622 0.3551 29568TIP3 H153809 8.960 4.809 10.665 -1.0839 0.0320 1.0569 29568TIP3 H253810 8.940 4.671 10.724 0.3815 -1.0101 -0.7985 29569TIP3 OH253811 9.182 10.949 10.308 -0.0472 -0.2266 0.8441 29569TIP3 H153812 9.221 10.926 10.224 -0.3078 -1.5913 1.0626 29569TIP3 H253813 9.117 11.016 10.287 0.5206 0.1044 0.1039 29570TIP3 OH253814 2.064 2.576 3.581 0.2448 0.1508 0.0791 29570TIP3 H153815 2.013 2.518 3.525 0.6065 0.6571 -0.7988 29570TIP3 H253816 2.090 2.648 3.523 3.0634 -0.7332 0.1301 29571TIP3 OH253817 11.168 2.748 14.022 -0.3293 -0.4401 -0.6030 29571TIP3 H153818 11.249 2.769 14.069 -0.1483 0.4893 -1.3080 29571TIP3 H253819 11.193 2.681 13.958 -0.0077 0.2057 -1.1556 29572TIP3 OH253820 2.925 4.888 13.353 -0.3285 -0.2224 0.4591 29572TIP3 H153821 2.879 4.932 13.281 1.7957 0.8908 -0.2967 29572TIP3 H253822 2.967 4.959 13.401 0.2649 -1.1674 1.3687 29573TIP3 OH253823 4.592 1.397 4.993 -0.1516 1.4027 -0.2716 29573TIP3 H153824 4.614 1.480 5.035 -1.0474 1.8340 -0.6418 29573TIP3 H253825 4.499 1.385 5.009 0.1252 0.0555 0.4807 29574TIP3 OH253826 4.401 11.643 12.769 -0.5287 0.6712 0.5461 29574TIP3 H153827 4.312 11.653 12.734 -0.8641 -2.8248 0.0502 29574TIP3 H253828 4.404 11.701 12.845 -2.8264 1.7258 -0.0909 29575TIP3 OH253829 5.204 7.705 11.386 -0.2890 0.2591 0.5219 29575TIP3 H153830 5.214 7.628 11.331 -1.1503 -0.3628 1.1888 29575TIP3 H253831 5.184 7.777 11.326 0.8647 0.0493 -0.1328 29576TIP3 OH253832 3.511 9.966 2.751 -0.3410 -0.4817 -0.3633 29576TIP3 H153833 3.503 9.917 2.833 0.7615 0.9945 0.6703 29576TIP3 H253834 3.605 9.979 2.740 -0.5826 2.5237 0.1572 29577TIP3 OH253835 7.330 9.643 8.837 -0.2671 0.4260 0.2552 29577TIP3 H153836 7.405 9.588 8.812 -0.0548 0.7168 0.2410 29577TIP3 H253837 7.366 9.732 8.840 -1.4343 1.2723 -3.8554 29578TIP3 OH253838 2.511 1.813 8.861 -0.5154 0.3697 -0.1936 29578TIP3 H153839 2.474 1.747 8.802 -1.4029 -1.2927 2.0724 29578TIP3 H253840 2.604 1.816 8.839 0.6012 -4.8984 2.1868 29579TIP3 OH253841 0.350 0.490 13.118 -0.1232 -0.1363 -0.1632 29579TIP3 H153842 0.364 0.502 13.212 0.1828 0.3384 -0.2681 29579TIP3 H253843 0.352 0.579 13.082 -0.8563 -0.2588 -0.5350 29580TIP3 OH253844 2.510 11.052 13.427 0.1667 -0.0341 -0.7510 29580TIP3 H153845 2.429 11.093 13.455 0.3782 -0.4541 0.5565 29580TIP3 H253846 2.563 11.123 13.392 -0.1186 0.5299 -0.0476 29581TIP3 OH253847 4.208 11.814 13.650 -0.3467 0.1222 -0.5317 29581TIP3 H153848 4.202 11.744 13.715 -0.4970 0.5473 -0.0883 29581TIP3 H253849 4.268 11.780 13.584 2.0243 0.7559 1.1857 29582TIP3 OH253850 11.930 4.818 13.160 0.1721 0.1748 -0.4799 29582TIP3 H153851 11.936 4.902 13.114 -1.1329 -0.0438 -1.1132 29582TIP3 H253852 11.931 4.752 13.090 -0.9189 -0.2129 -0.1603 29583TIP3 OH253853 9.707 2.237 1.408 0.1391 -0.3544 -0.2868 29583TIP3 H153854 9.766 2.175 1.365 -1.0484 -0.4685 -1.8431 29583TIP3 H253855 9.655 2.274 1.336 -0.2597 1.2757 0.7951 29584TIP3 OH253856 2.148 5.658 10.778 0.2032 0.2079 -0.0872 29584TIP3 H153857 2.092 5.699 10.844 0.8537 -0.2167 0.7475 29584TIP3 H253858 2.173 5.730 10.720 0.4290 0.7892 0.7108 29585TIP3 OH253859 11.782 7.825 13.669 -0.4082 0.0807 0.7350 29585TIP3 H153860 11.837 7.840 13.592 0.0634 -1.5226 0.7231 29585TIP3 H253861 11.840 7.840 13.744 -0.9691 2.0350 0.8407 29586TIP3 OH253862 11.032 1.236 3.895 0.0000 0.1344 0.2087 29586TIP3 H153863 11.087 1.299 3.849 -0.5767 0.0513 -0.6097 29586TIP3 H253864 11.093 1.169 3.927 0.7068 1.4233 1.6623 29587TIP3 OH253865 6.247 6.986 1.359 0.5442 0.2292 -0.1031 29587TIP3 H153866 6.159 6.954 1.378 0.9836 -0.1475 1.4767 29587TIP3 H253867 6.252 7.070 1.406 0.8981 0.4196 -0.4820 29588TIP3 OH253868 6.754 8.699 11.816 0.1689 -0.0092 -0.7559 29588TIP3 H153869 6.747 8.754 11.738 2.8375 0.1070 -1.0301 29588TIP3 H253870 6.812 8.627 11.789 -1.2630 -1.6421 0.2965 29589TIP3 OH253871 10.705 1.448 11.324 -0.0453 -0.2777 0.2513 29589TIP3 H153872 10.639 1.490 11.269 -1.6463 -2.9556 -0.0882 29589TIP3 H253873 10.787 1.456 11.274 -0.5286 1.2216 -0.3528 29590TIP3 OH253874 7.037 6.203 13.139 -0.4136 0.3461 0.9176 29590TIP3 H153875 7.075 6.164 13.060 0.9289 5.6865 -1.5534 29590TIP3 H253876 6.943 6.193 13.128 -0.1912 -1.0196 -0.0859 29591TIP3 OH253877 7.230 5.591 0.089 -0.0263 -0.9764 -0.1511 29591TIP3 H153878 7.157 5.593 0.026 -1.0562 0.2511 1.0065 29591TIP3 H253879 7.202 5.528 0.156 -0.3672 -0.0106 0.6435 29592TIP3 OH253880 3.632 3.219 10.730 0.2976 0.8117 -0.1222 29592TIP3 H153881 3.665 3.131 10.708 -1.1894 -0.1651 1.3493 29592TIP3 H253882 3.664 3.235 10.818 -3.0825 -0.2664 1.4596 29593TIP3 OH253883 9.551 2.064 13.641 0.2157 0.0612 0.7634 29593TIP3 H153884 9.466 2.023 13.625 0.6705 -0.5898 -0.0360 29593TIP3 H253885 9.564 2.056 13.736 -1.7061 2.3596 1.3343 29594TIP3 OH253886 11.987 7.007 0.370 -0.3743 0.1620 -0.4371 29594TIP3 H153887 11.983 6.924 0.323 -0.0639 -1.2571 1.8951 29594TIP3 H253888 11.896 7.038 0.372 -0.3739 0.3711 -2.0394 29595TIP3 OH253889 2.849 2.777 10.511 -0.3856 0.3824 -0.4971 29595TIP3 H153890 2.814 2.759 10.424 -0.9702 -1.8786 0.1634 29595TIP3 H253891 2.943 2.761 10.502 -0.2738 1.2059 -0.9428 29596TIP3 OH253892 5.383 6.998 11.202 -0.4584 0.0277 0.7368 29596TIP3 H153893 5.451 6.932 11.216 2.3691 2.9690 2.1450 29596TIP3 H253894 5.314 6.976 11.264 -0.3093 -2.3204 0.1712 29597TIP3 OH253895 9.635 9.065 9.647 0.3720 0.2467 -0.2137 29597TIP3 H153896 9.589 9.110 9.718 -1.0577 -1.3906 -0.0374 29597TIP3 H253897 9.578 8.992 9.624 2.0038 -0.7363 -1.3525 29598TIP3 OH253898 9.151 2.693 11.341 -0.6011 0.5897 0.1067 29598TIP3 H153899 9.178 2.756 11.274 -1.8702 0.4173 -0.5935 29598TIP3 H253900 9.184 2.730 11.423 2.3897 0.0235 -0.7104 29599TIP3 OH253901 8.380 4.377 2.670 -0.5504 -0.7220 -0.2055 29599TIP3 H153902 8.335 4.393 2.587 -0.1807 0.0037 -0.2751 29599TIP3 H253903 8.368 4.458 2.720 1.2442 -0.2182 -0.5047 29600TIP3 OH253904 7.506 6.906 13.454 0.2681 0.1804 -0.0332 29600TIP3 H153905 7.416 6.881 13.478 0.3902 0.0657 0.3026 29600TIP3 H253906 7.499 6.999 13.431 -0.4482 -0.4044 -2.5314 29601TIP3 OH253907 0.477 7.372 3.168 0.1230 0.0596 0.0668 29601TIP3 H153908 0.429 7.332 3.096 -0.3617 0.0111 0.4143 29601TIP3 H253909 0.563 7.394 3.130 -0.4520 0.8992 -0.7895 29602TIP3 OH253910 4.013 0.685 11.983 -0.1381 0.5753 -0.0409 29602TIP3 H153911 3.962 0.671 11.904 -0.5770 -1.2242 0.5119 29602TIP3 H253912 3.949 0.683 12.054 0.5440 -0.5913 0.5673 29603TIP3 OH253913 8.397 2.292 13.194 0.2578 0.1071 -0.2234 29603TIP3 H153914 8.484 2.321 13.164 0.8474 -1.3743 -0.0427 29603TIP3 H253915 8.336 2.352 13.151 1.3454 0.9390 -0.6698 29604TIP3 OH253916 11.189 10.213 3.533 0.6202 -0.1160 -0.2384 29604TIP3 H153917 11.183 10.119 3.516 -3.8453 0.0092 -0.5102 29604TIP3 H253918 11.240 10.219 3.614 -0.7792 -3.0501 1.0395 29605TIP3 OH253919 9.100 11.641 4.569 0.0770 0.0387 0.4028 29605TIP3 H153920 9.117 11.578 4.499 -0.7383 0.2790 -0.0197 29605TIP3 H253921 9.182 11.646 4.617 0.2001 -1.2517 0.3602 29606TIP3 OH253922 1.450 0.089 11.324 0.2154 -0.3721 0.4479 29606TIP3 H153923 1.515 0.133 11.379 0.5235 -0.1193 -0.1105 29606TIP3 H253924 1.502 0.034 11.266 -0.0181 0.3634 -0.4776 29607TIP3 OH253925 6.001 4.927 14.220 -0.2705 0.1544 -0.7312 29607TIP3 H153926 6.048 4.855 0.028 -1.0689 0.4678 0.8013 29607TIP3 H253927 5.932 4.949 0.049 -0.6542 1.6014 -1.6205 29608TIP3 OH253928 6.841 9.002 8.974 1.0390 0.5050 0.2882 29608TIP3 H153929 6.917 9.053 9.002 0.6188 1.4907 -0.3270 29608TIP3 H253930 6.780 9.007 9.047 1.8348 -0.9218 1.1004 29609TIP3 OH253931 3.987 0.080 12.435 -0.3665 -0.1695 0.2714 29609TIP3 H153932 4.003 0.036 12.352 0.5123 -1.0602 0.8816 29609TIP3 H253933 4.051 0.042 12.495 2.4829 3.9916 0.2407 29610TIP3 OH253934 9.900 6.961 2.757 0.5250 -0.1708 -0.7861 29610TIP3 H153935 9.862 6.950 2.844 0.6410 -1.1724 -0.8532 29610TIP3 H253936 9.893 7.055 2.739 -1.3549 -0.2275 -0.5382 29611TIP3 OH253937 7.442 2.846 4.113 0.0634 0.3157 0.6614 29611TIP3 H153938 7.375 2.823 4.049 0.6136 0.9567 -0.1664 29611TIP3 H253939 7.524 2.823 4.070 0.5800 2.7622 0.2148 29612TIP3 OH253940 4.050 9.261 0.108 0.2079 0.8023 0.4079 29612TIP3 H153941 4.093 9.189 0.062 -0.0916 1.8627 -1.6878 29612TIP3 H253942 3.957 9.249 0.089 0.3013 2.8607 -1.8865 29613TIP3 OH253943 6.490 1.376 10.296 -0.5847 -0.2836 -0.4776 29613TIP3 H153944 6.567 1.386 10.240 -0.7052 1.4651 -0.3923 29613TIP3 H253945 6.428 1.441 10.263 0.0657 2.2420 2.8353 29614TIP3 OH253946 6.013 1.245 0.458 -0.2089 -1.0100 0.2023 29614TIP3 H153947 6.040 1.181 0.524 2.3631 0.0786 0.3327 29614TIP3 H253948 6.095 1.284 0.428 -1.6686 2.7644 0.6589 29615TIP3 OH253949 3.564 10.355 3.652 -0.5237 0.4167 -0.1222 29615TIP3 H153950 3.527 10.407 3.580 0.7350 1.3728 -0.0993 29615TIP3 H253951 3.637 10.407 3.685 -0.7341 -0.2650 1.5097 29616TIP3 OH253952 3.562 2.890 10.442 -0.0560 -0.0150 0.0905 29616TIP3 H153953 3.478 2.884 10.487 -1.4098 -0.2485 -2.2913 29616TIP3 H253954 3.579 2.801 10.410 -0.7444 0.6802 -2.4313 29617TIP3 OH253955 9.813 3.847 4.048 -0.3480 -0.1245 0.3320 29617TIP3 H153956 9.761 3.771 4.073 -2.0722 1.7440 2.8792 29617TIP3 H253957 9.768 3.883 3.972 -0.8899 -0.3341 0.5480 29618TIP3 OH253958 6.057 9.223 10.308 0.1270 0.0643 0.0633 29618TIP3 H153959 5.980 9.252 10.259 0.2230 0.9214 0.4047 29618TIP3 H253960 6.131 9.262 10.261 0.3995 -1.1446 -0.5429 29619TIP3 OH253961 5.099 5.199 4.169 -0.8105 0.2293 -0.2247 29619TIP3 H153962 5.019 5.247 4.146 -0.8659 -0.7405 -2.2116 29619TIP3 H253963 5.163 5.226 4.104 -0.8192 -2.2743 -1.3582 29620TIP3 OH253964 4.595 0.869 2.690 0.0006 0.0974 -0.3819 29620TIP3 H153965 4.630 0.793 2.644 -0.1007 -0.4261 0.3770 29620TIP3 H253966 4.634 0.944 2.646 0.4365 -0.4106 -0.8760 29621TIP3 OH253967 9.106 1.596 11.666 -0.5419 0.3717 -0.0196 29621TIP3 H153968 9.166 1.644 11.723 -0.3369 0.0122 0.0637 29621TIP3 H253969 9.161 1.532 11.621 -1.1118 -1.0648 1.2420 29622TIP3 OH253970 5.476 8.790 13.408 -0.2432 0.0016 0.1147 29622TIP3 H153971 5.393 8.798 13.455 -1.3985 1.6029 -2.0011 29622TIP3 H253972 5.451 8.770 13.318 1.8262 -2.1431 -0.0816 29623TIP3 OH253973 9.827 7.265 9.237 -0.5935 -0.3954 0.1426 29623TIP3 H153974 9.749 7.222 9.201 -0.2224 -1.5229 0.6536 29623TIP3 H253975 9.882 7.194 9.268 1.3605 0.2518 -1.5933 29624TIP3 OH253976 0.831 9.999 0.066 -0.1181 -0.0798 0.1641 29624TIP3 H153977 0.776 10.045 0.129 0.9033 -0.2079 1.1759 29624TIP3 H253978 0.899 10.062 0.044 -0.9406 0.2791 -1.5119 29625TIP3 OH253979 11.425 5.091 4.065 0.1603 -0.6202 -0.0046 29625TIP3 H153980 11.519 5.078 4.051 0.1848 -0.9516 0.4431 29625TIP3 H253981 11.390 5.106 3.977 0.8830 1.2776 -0.0119 29626TIP3 OH253982 1.362 4.861 0.595 -0.0858 0.0493 -1.0070 29626TIP3 H153983 1.288 4.905 0.553 -0.3756 1.2777 0.6535 29626TIP3 H253984 1.425 4.931 0.612 0.4074 -0.5555 -0.2753 29627TIP3 OH253985 8.592 10.016 8.600 0.5059 -0.0647 0.6946 29627TIP3 H153986 8.552 10.038 8.515 1.4736 -2.1687 -0.3900 29627TIP3 H253987 8.534 9.948 8.636 1.2784 -0.7552 0.6556 29628TIP3 OH253988 10.204 3.591 0.696 -0.4881 -0.1989 0.1980 29628TIP3 H153989 10.194 3.654 0.624 0.9645 -0.6994 -0.4747 29628TIP3 H253990 10.232 3.510 0.653 0.0352 -0.6191 1.3016 29629TIP3 OH253991 0.138 5.315 14.151 0.0409 0.4228 0.4104 29629TIP3 H153992 0.083 5.237 14.150 0.4024 0.1151 -2.6570 29629TIP3 H253993 0.105 5.366 14.226 -1.2523 -1.8722 1.5157 29630TIP3 OH253994 8.313 9.960 0.946 -0.1232 -0.8181 -0.3811 29630TIP3 H153995 8.238 10.006 0.907 -0.0172 0.8267 1.2348 29630TIP3 H253996 8.367 10.029 0.982 1.3321 -2.0998 -0.0192 29631TIP3 OH253997 7.861 7.983 10.277 0.2849 0.1401 -0.7554 29631TIP3 H153998 7.918 8.034 10.220 1.0907 -1.0077 -1.0036 29631TIP3 H253999 7.850 7.899 10.232 -0.2775 -0.2425 0.0660 29632TIP3 OH254000 11.391 7.245 11.778 0.2255 1.0246 0.2689 29632TIP3 H154001 11.479 7.209 11.768 -0.5668 -1.2811 0.9313 29632TIP3 H254002 11.391 7.325 11.726 2.2841 0.3255 -0.8904 29633TIP3 OH254003 7.333 5.190 4.228 0.3660 0.7159 0.1096 29633TIP3 H154004 7.428 5.190 4.240 0.7189 -2.2605 -1.7069 29633TIP3 H254005 7.299 5.144 4.304 0.3601 1.6952 0.7114 29634TIP3 OH254006 4.821 10.363 1.005 -0.3270 0.4299 -0.1305 29634TIP3 H154007 4.886 10.434 1.011 0.7659 -0.4666 -1.0935 29634TIP3 H254008 4.765 10.389 0.932 0.0612 0.3135 -0.4728 29635TIP3 OH254009 3.130 11.805 1.379 -0.0625 -0.1955 -0.4177 29635TIP3 H154010 3.220 11.830 1.361 -1.1503 2.3519 -3.0977 29635TIP3 H254011 3.101 11.759 1.300 -1.2870 -0.4983 0.1752 29636TIP3 OH254012 6.760 5.335 13.084 0.1315 0.1192 -0.4692 29636TIP3 H154013 6.756 5.290 13.000 3.1138 0.0652 -0.6820 29636TIP3 H254014 6.837 5.392 13.078 1.4829 -1.1113 2.7706 29637TIP3 OH254015 12.223 3.564 4.909 -0.1830 0.0271 -0.1480 29637TIP3 H154016 12.185 3.615 4.981 -1.1244 -0.3666 -0.3545 29637TIP3 H254017 12.153 3.559 4.844 1.4586 2.5990 -2.3013 29638TIP3 OH254018 8.332 5.724 12.263 -0.0736 0.3723 -0.6726 29638TIP3 H154019 8.422 5.693 12.276 -0.6559 -1.1744 -0.1946 29638TIP3 H254020 8.317 5.785 12.336 0.8513 1.2924 -1.2294 29639TIP3 OH254021 4.239 5.196 3.843 -0.0127 0.2194 -0.0529 29639TIP3 H154022 4.183 5.166 3.915 1.8164 0.7654 1.7051 29639TIP3 H254023 4.304 5.252 3.885 1.8013 -0.3005 -1.9821 29640TIP3 OH254024 12.072 3.592 9.810 -0.3710 -0.5893 0.1622 29640TIP3 H154025 12.131 3.662 9.837 1.2485 -1.7112 -0.2673 29640TIP3 H254026 11.986 3.619 9.841 0.4140 0.9794 1.0998 29641TIP3 OH254027 2.139 4.141 0.089 0.7138 -0.3095 0.0858 29641TIP3 H154028 2.203 4.071 0.078 1.3262 0.2822 -0.1531 29641TIP3 H254029 2.055 4.095 0.097 1.0586 -1.0482 -0.4514 29642TIP3 OH254030 3.082 4.989 0.595 -0.2422 -0.1519 -0.4604 29642TIP3 H154031 3.063 4.947 0.511 3.0721 0.8728 -1.8933 29642TIP3 H254032 3.153 4.937 0.633 -0.4653 0.4445 0.8232 29643TIP3 OH254033 0.604 2.636 1.127 0.0322 -0.1047 0.1375 29643TIP3 H154034 0.590 2.563 1.188 -0.9986 0.2763 0.3737 29643TIP3 H254035 0.698 2.652 1.130 0.4057 -1.8976 -0.4608 29644TIP3 OH254036 6.933 3.268 12.972 0.1198 0.0007 0.0881 29644TIP3 H154037 6.850 3.220 12.965 1.0594 -1.5632 -1.0670 29644TIP3 H254038 6.966 3.245 13.059 -0.7023 0.7628 0.6205 29645TIP3 OH254039 11.324 7.413 4.362 -0.2268 0.1550 0.2668 29645TIP3 H154040 11.287 7.442 4.445 0.4591 1.5800 0.1049 29645TIP3 H254041 11.271 7.457 4.295 0.1874 0.2128 -0.0242 29646TIP3 OH254042 11.263 6.975 9.803 0.4048 -0.4240 -0.4192 29646TIP3 H154043 11.345 6.931 9.826 -0.0267 -0.4612 1.1355 29646TIP3 H254044 11.197 6.937 9.861 -0.6796 -0.1698 -1.4202 29647TIP3 OH254045 11.787 3.785 1.380 -0.1312 0.0510 -0.2292 29647TIP3 H154046 11.743 3.854 1.330 -0.1206 -0.5188 -1.0472 29647TIP3 H254047 11.738 3.780 1.462 -0.1897 0.9613 -0.1974 29648TIP3 OH254048 2.522 9.775 12.959 -0.0494 -0.1385 0.0456 29648TIP3 H154049 2.458 9.846 12.963 1.7814 1.5941 0.4718 29648TIP3 H254050 2.569 9.791 12.877 0.1305 -1.0931 -0.0424 29649TIP3 OH254051 7.432 0.948 10.447 -0.4617 -0.2338 0.2615 29649TIP3 H154052 7.367 0.960 10.378 0.0434 -0.0147 -0.1845 29649TIP3 H254053 7.501 0.895 10.406 0.7287 1.4418 -0.0002 29650TIP3 OH254054 1.259 4.914 0.047 0.1196 -0.1285 -0.1208 29650TIP3 H154055 1.323 4.974 0.010 1.5402 -0.8843 1.0315 29650TIP3 H254056 1.309 4.835 0.069 -1.1991 -0.7373 0.8433 29651TIP3 OH254057 3.146 3.677 10.024 -0.3939 0.8417 0.2779 29651TIP3 H154058 3.174 3.751 10.078 -1.7938 0.7920 1.1448 29651TIP3 H254059 3.095 3.623 10.084 -0.4285 -0.1854 -0.6607 29652TIP3 OH254060 7.729 5.304 11.047 -0.2783 0.4215 -0.1524 29652TIP3 H154061 7.698 5.388 11.012 2.0215 0.9598 -1.0701 29652TIP3 H254062 7.661 5.278 11.109 -0.7992 3.2897 0.6707 29653TIP3 OH254063 5.099 1.428 2.785 0.3537 0.1384 0.1659 29653TIP3 H154064 5.059 1.509 2.817 0.8991 1.0700 -1.3857 29653TIP3 H254065 5.030 1.385 2.734 0.4184 0.2543 -0.0233 29654TIP3 OH254066 3.895 10.921 13.939 0.2569 -0.4730 -0.2964 29654TIP3 H154067 3.928 10.834 13.965 0.7727 -0.7303 -1.7505 29654TIP3 H254068 3.825 10.903 13.877 -0.5671 0.1526 0.4212 29655TIP3 OH254069 8.835 11.929 10.597 0.7965 0.2473 -0.2071 29655TIP3 H154070 8.836 11.898 10.506 0.0616 -0.6798 0.0896 29655TIP3 H254071 8.782 11.864 10.644 0.6156 1.0745 0.7588 29656TIP3 OH254072 8.348 6.105 0.448 -0.1808 -0.2869 -0.0647 29656TIP3 H154073 8.422 6.161 0.426 0.3020 -0.2183 1.6093 29656TIP3 H254074 8.386 6.018 0.458 -0.5234 -0.4618 -0.2707 29657TIP3 OH254075 5.300 11.340 10.595 -0.2634 0.1477 -0.5260 29657TIP3 H154076 5.311 11.386 10.512 0.6717 0.0683 -0.4526 29657TIP3 H254077 5.281 11.249 10.570 1.2960 -0.1698 -0.6762 29658TIP3 OH254078 0.969 7.214 3.266 -0.1562 -0.6682 -0.5476 29658TIP3 H154079 1.052 7.205 3.220 -0.1663 0.0511 -0.7121 29658TIP3 H254080 0.948 7.125 3.295 2.1187 -0.4856 2.0688 29659TIP3 OH254081 4.899 11.240 5.048 -0.3688 0.3205 0.0195 29659TIP3 H154082 4.846 11.286 5.113 0.8744 1.4996 0.2562 29659TIP3 H254083 4.872 11.276 4.964 -1.0165 -0.2181 -0.0125 29660TIP3 OH254084 3.961 2.579 14.161 -0.1994 0.4515 0.0240 29660TIP3 H154085 3.904 2.653 14.137 -0.5495 -0.1346 -1.0228 29660TIP3 H254086 3.975 2.590 0.022 -0.3283 1.7905 -0.0800 29661TIP3 OH254087 9.565 2.348 0.370 0.5696 0.2507 -0.3281 29661TIP3 H154088 9.528 2.429 0.334 0.1221 0.0610 -0.3041 29661TIP3 H254089 9.535 2.346 0.461 2.2623 1.0662 0.2809 29662TIP3 OH254090 9.173 9.405 10.806 0.6159 -0.5085 0.1035 29662TIP3 H154091 9.078 9.404 10.801 0.6021 1.5008 -2.7946 29662TIP3 H254092 9.192 9.440 10.893 -1.1219 -3.0538 1.6454 29663TIP3 OH254093 9.863 4.990 0.078 -0.2014 -0.2618 0.5084 29663TIP3 H154094 9.768 5.000 0.080 -0.1448 0.2608 1.9254 29663TIP3 H254095 9.890 5.028 14.228 -0.9944 2.0241 1.2413 29664TIP3 OH254096 10.052 7.948 4.866 -0.3167 0.3436 -0.6384 29664TIP3 H154097 10.054 7.992 4.951 -0.2154 -1.2391 0.2271 29664TIP3 H254098 10.012 8.012 4.806 -0.0402 1.6257 0.5024 29665TIP3 OH254099 4.750 6.057 0.467 -0.3352 -0.4575 -0.1382 29665TIP3 H154100 4.772 6.064 0.375 -0.3562 -1.0479 -0.1909 29665TIP3 H254101 4.835 6.062 0.512 -0.4307 1.3280 -0.0807 29666TIP3 OH254102 7.029 6.116 13.390 0.2841 0.6864 0.4365 29666TIP3 H154103 7.114 6.092 13.428 0.4994 0.4765 -0.1750 29666TIP3 H254104 7.050 6.153 13.305 -0.3227 -0.8248 -0.4081 29667TIP3 OH254105 5.991 9.907 14.158 -0.4945 -0.4284 0.5930 29667TIP3 H154106 5.976 9.909 14.064 -2.7508 -2.3067 0.8227 29667TIP3 H254107 5.997 9.999 14.183 -3.2921 0.3163 -0.9792 29668TIP3 OH254108 10.744 7.431 13.994 0.4495 -0.0544 -0.0700 29668TIP3 H154109 10.744 7.375 14.071 0.2404 -0.2687 -0.2235 29668TIP3 H254110 10.767 7.518 14.027 4.2110 -0.7921 -0.2414 29669TIP3 OH254111 0.311 1.032 13.057 0.0490 0.5116 0.6500 29669TIP3 H154112 0.355 1.027 12.972 -2.7167 0.4121 -0.8569 29669TIP3 H254113 0.324 1.122 13.086 -1.3619 1.4081 -1.3003 29670TIP3 OH254114 0.749 6.378 12.598 -0.0943 -0.3064 -0.2092 29670TIP3 H154115 0.785 6.291 12.576 1.1849 -0.7895 3.2368 29670TIP3 H254116 0.816 6.439 12.567 -0.2741 -0.6043 -1.2469 29671TIP3 OH254117 9.447 0.086 11.631 0.1299 -0.2435 0.0749 29671TIP3 H154118 9.516 0.133 11.584 -0.3971 0.5807 0.1057 29671TIP3 H254119 9.370 0.096 11.576 0.2378 -1.9594 -0.4172 29672TIP3 OH254120 7.879 5.834 13.019 -0.7447 0.1629 -0.3941 29672TIP3 H154121 7.964 5.790 13.032 1.0476 3.3987 -0.0132 29672TIP3 H254122 7.862 5.878 13.103 -2.1516 0.6260 -0.8989 29673TIP3 OH254123 4.003 8.884 14.009 -0.1017 0.2330 -0.4852 29673TIP3 H154124 4.045 8.897 13.924 0.0708 -1.3722 -0.6704 29673TIP3 H254125 3.921 8.933 14.002 1.0582 2.2785 -0.5980 29674TIP3 OH254126 2.550 8.259 3.749 0.1214 0.8706 -0.0092 29674TIP3 H154127 2.511 8.335 3.707 -1.4346 0.7700 1.1673 29674TIP3 H254128 2.608 8.221 3.683 0.2449 2.5512 -0.9072 29675TIP3 OH254129 9.192 8.707 14.216 -0.0434 0.2746 0.0355 29675TIP3 H154130 9.194 8.683 14.124 -1.2991 -1.1822 0.3291 29675TIP3 H254131 9.197 8.803 14.217 -0.3934 0.3290 -1.5652 29676TIP3 OH254132 5.286 2.894 9.723 0.0591 -0.3340 -0.3845 29676TIP3 H154133 5.283 2.806 9.685 -1.7224 -0.7741 0.6651 29676TIP3 H254134 5.268 2.952 9.649 -1.6175 -1.0642 -0.5910 29677TIP3 OH254135 10.822 0.456 0.196 -0.3323 0.1698 -0.0117 29677TIP3 H154136 10.741 0.406 0.188 0.5432 -1.5328 1.0996 29677TIP3 H254137 10.842 0.484 0.107 -0.0365 -2.9095 -1.0208 29678TIP3 OH254138 10.175 0.475 0.317 -0.4212 0.0871 0.5461 29678TIP3 H154139 10.174 0.488 0.412 1.4837 3.4960 0.2604 29678TIP3 H254140 10.102 0.527 0.285 -0.5006 -0.3203 0.0539 29679TIP3 OH254141 4.429 9.168 1.903 -0.2131 -0.2847 0.2372 29679TIP3 H154142 4.384 9.206 1.827 1.6521 -0.3989 -0.9848 29679TIP3 H254143 4.506 9.125 1.867 -0.0579 -1.6602 2.0632 29680TIP3 OH254144 10.150 1.459 8.646 0.1897 0.0525 0.3829 29680TIP3 H154145 10.136 1.544 8.687 0.4036 -0.2474 1.0990 29680TIP3 H254146 10.064 1.417 8.647 0.2244 -0.0189 0.6971 29681TIP3 OH254147 5.466 11.162 1.005 -0.1191 -0.0296 0.0942 29681TIP3 H154148 5.482 11.068 0.998 1.3504 0.1135 1.1624 29681TIP3 H254149 5.549 11.199 1.036 -0.5127 1.6899 -0.7586 29682TIP3 OH254150 8.299 0.181 0.829 0.0403 0.1613 0.5904 29682TIP3 H154151 8.277 0.240 0.757 -0.3549 -0.7264 -0.0356 29682TIP3 H254152 8.325 0.239 0.900 0.0501 1.0729 -0.1341 29683TIP3 OH254153 8.613 10.388 2.276 -0.2727 -0.3008 0.1810 29683TIP3 H154154 8.556 10.320 2.240 -2.1902 3.1475 -4.2891 29683TIP3 H254155 8.554 10.443 2.329 0.3870 -0.1712 0.7895 29684TIP3 OH254156 11.650 7.233 3.312 -0.1212 0.4434 -0.0770 29684TIP3 H154157 11.716 7.217 3.244 -0.4251 -1.1948 -0.0320 29684TIP3 H254158 11.690 7.202 3.393 -0.9016 -0.5514 -0.0450 29685TIP3 OH254159 8.022 10.361 0.895 -0.3659 0.0812 -0.1373 29685TIP3 H154160 8.035 10.427 0.826 -0.5670 -0.1951 -0.4433 29685TIP3 H254161 7.936 10.380 0.930 -0.0892 0.4880 0.3320 29686TIP3 OH254162 7.206 7.532 0.043 -0.2831 0.1475 0.2468 29686TIP3 H154163 7.170 7.620 0.055 -1.2955 -0.0322 -1.1940 29686TIP3 H254164 7.135 7.483 14.233 0.2190 -1.4123 1.1234 29687TIP3 OH254165 7.908 11.207 4.711 0.3832 -0.4083 0.2451 29687TIP3 H154166 7.902 11.247 4.624 -0.5784 -1.0506 0.0051 29687TIP3 H254167 7.999 11.176 4.716 0.1309 -1.4523 -1.0227 29688TIP3 OH254168 11.433 5.507 10.218 -0.9168 -0.1807 0.3932 29688TIP3 H154169 11.349 5.532 10.181 -0.4567 -0.1630 -0.6965 29688TIP3 H254170 11.412 5.440 10.283 -2.0594 2.1384 2.5938 29689TIP3 OH254171 11.276 7.144 5.280 0.1378 0.0725 0.1626 29689TIP3 H154172 11.355 7.193 5.258 1.8911 -2.7773 -0.5286 29689TIP3 H254173 11.272 7.145 5.375 1.0482 0.2295 0.2082 29690TIP3 OH254174 6.381 10.510 3.529 0.1318 0.0406 -1.3305 29690TIP3 H154175 6.404 10.588 3.581 -4.5300 1.0245 -0.2564 29690TIP3 H254176 6.323 10.460 3.586 -0.9274 -1.6888 -3.7529 29691TIP3 OH254177 5.863 3.814 1.287 0.3346 -0.2997 -0.3844 29691TIP3 H154178 5.794 3.832 1.350 1.5225 -1.1774 1.2449 29691TIP3 H254179 5.944 3.826 1.336 1.2989 -1.0645 -1.7238 29692TIP3 OH254180 0.054 11.793 0.754 0.0863 0.3015 -0.1941 29692TIP3 H154181 0.018 11.724 0.699 -1.9335 0.6405 0.6137 29692TIP3 H254182 0.008 11.872 0.726 0.1408 0.7495 0.9277 29693TIP3 OH254183 3.135 9.965 9.306 0.3373 -0.5233 -0.7607 29693TIP3 H154184 3.054 10.016 9.295 2.7554 4.4866 1.0648 29693TIP3 H254185 3.153 9.929 9.220 -0.8839 3.4242 -2.9151 29694TIP3 OH254186 6.692 4.656 5.211 0.2556 -0.2476 0.0916 29694TIP3 H154187 6.601 4.680 5.193 -0.0926 -0.9221 0.8852 29694TIP3 H254188 6.706 4.577 5.159 0.3277 -0.2545 0.1228 29695TIP3 OH254189 3.234 3.033 12.436 0.6972 -0.4571 0.0843 29695TIP3 H154190 3.218 3.037 12.341 0.5361 -0.7347 0.0977 29695TIP3 H254191 3.200 3.115 12.470 0.5039 -0.4750 -0.0648 29696TIP3 OH254192 11.417 7.910 9.345 -0.8559 -0.1621 -0.0569 29696TIP3 H154193 11.323 7.901 9.356 -0.9134 0.2389 -0.2193 29696TIP3 H254194 11.454 7.885 9.430 -0.9859 -2.2055 -0.5515 29697TIP3 OH254195 2.497 9.706 2.015 -0.1208 -0.2693 0.1239 29697TIP3 H154196 2.420 9.650 2.002 -0.8813 0.4865 1.1770 29697TIP3 H254197 2.526 9.686 2.104 -0.7595 1.3753 0.7465 29698TIP3 OH254198 0.274 7.750 10.061 -0.0507 -0.0928 -0.0341 29698TIP3 H154199 0.364 7.719 10.062 0.4678 1.3348 1.0840 29698TIP3 H254200 0.244 7.740 10.151 -0.1170 1.8001 0.2047 29699TIP3 OH254201 6.307 6.269 1.671 0.0649 -0.0849 0.0472 29699TIP3 H154202 6.220 6.229 1.679 -0.0022 0.3053 1.6381 29699TIP3 H254203 6.291 6.363 1.685 1.0356 -0.2979 3.3093 29700TIP3 OH254204 0.501 10.656 11.761 0.2064 0.0205 -0.5458 29700TIP3 H154205 0.504 10.591 11.690 -0.3762 -2.3421 1.4592 29700TIP3 H254206 0.415 10.644 11.801 1.0551 0.2561 1.4572 29701TIP3 OH254207 9.527 7.467 0.289 -0.5007 -0.0087 0.2413 29701TIP3 H154208 9.537 7.513 0.206 3.0562 0.0015 0.5465 29701TIP3 H254209 9.537 7.535 0.356 0.2752 -0.5146 0.6618 29702TIP3 OH254210 3.365 11.010 10.460 0.4309 0.2307 0.0662 29702TIP3 H154211 3.365 11.032 10.553 0.8020 -1.0748 0.3893 29702TIP3 H254212 3.436 10.947 10.450 0.3396 0.2902 -1.0932 29703TIP3 OH254213 10.968 1.388 10.679 -0.2933 -0.3389 0.1487 29703TIP3 H154214 10.969 1.323 10.609 -1.5790 -0.2771 0.0583 29703TIP3 H254215 10.948 1.339 10.758 -1.2130 -0.0739 0.0901 29704TIP3 OH254216 1.935 11.031 0.948 0.1047 -0.2309 0.0038 29704TIP3 H154217 1.919 10.959 1.009 1.1703 -0.2038 0.3456 29704TIP3 H254218 2.001 11.084 0.991 1.9335 -0.9528 -1.7258 29705TIP3 OH254219 0.372 4.794 2.712 0.8316 0.6351 0.8404 29705TIP3 H154220 0.349 4.703 2.692 4.2465 -0.1346 -0.3475 29705TIP3 H254221 0.311 4.847 2.662 0.8427 -1.1146 -1.1479 29706TIP3 OH254222 1.842 9.369 2.856 -0.2607 0.4499 0.2746 29706TIP3 H154223 1.775 9.301 2.856 -1.0646 1.1641 2.0736 29706TIP3 H254224 1.793 9.451 2.851 0.4686 0.9668 1.1425 29707TIP3 OH254225 2.180 0.466 10.241 -0.0117 -0.1258 -0.0683 29707TIP3 H154226 2.225 0.390 10.204 0.6351 0.0536 0.3352 29707TIP3 H254227 2.170 0.445 10.334 3.9547 1.9700 1.0331 29708TIP3 OH254228 0.984 0.638 0.163 0.0328 0.1041 0.2011 29708TIP3 H154229 1.005 0.717 0.213 0.0632 0.9382 -1.0776 29708TIP3 H254230 1.069 0.598 0.146 0.0574 0.0513 0.4417 29709TIP3 OH254231 9.945 7.882 2.808 -0.2947 -0.4958 0.3917 29709TIP3 H154232 9.965 7.862 2.899 1.0410 -1.4126 -0.0742 29709TIP3 H254233 9.874 7.821 2.786 0.0687 -0.9776 0.5361 29710TIP3 OH254234 10.924 9.155 1.135 0.0622 0.2485 0.0993 29710TIP3 H154235 10.934 9.153 1.040 1.3075 -0.2231 0.2233 29710TIP3 H254236 10.941 9.065 1.163 0.0734 0.4620 0.8064 29711TIP3 OH254237 1.286 2.534 14.037 0.4348 -0.0015 0.0189 29711TIP3 H154238 1.297 2.466 13.971 0.5119 0.5350 -0.5283 29711TIP3 H254239 1.217 2.501 14.094 -0.3586 -0.0104 -0.9311 29712TIP3 OH254240 10.651 5.978 2.134 -0.0738 -0.2643 -0.2157 29712TIP3 H154241 10.565 6.014 2.112 -0.8831 -1.7455 0.3661 29712TIP3 H254242 10.701 5.983 2.053 -1.7015 -2.0524 -1.4275 29713TIP3 OH254243 8.865 8.318 1.283 0.0331 0.1494 0.2485 29713TIP3 H154244 8.935 8.380 1.266 0.2570 -0.5750 -1.7390 29713TIP3 H254245 8.853 8.272 1.200 -2.2356 -0.3200 0.7635 29714TIP3 OH254246 11.590 7.690 12.049 -0.2188 -0.4708 0.5233 29714TIP3 H154247 11.609 7.604 12.088 0.2624 -0.1399 1.0338 29714TIP3 H254248 11.499 7.683 12.020 -0.2880 -1.0468 0.8547 29715TIP3 OH254249 0.051 4.761 2.616 0.2430 -0.1709 -0.1278 29715TIP3 H154250 12.221 4.737 2.601 -0.1839 0.8416 0.7262 29715TIP3 H254251 0.099 4.679 2.606 -0.7186 -0.6639 -0.8551 29716TIP3 OH254252 9.581 1.643 0.992 -0.1279 0.8147 0.6630 29716TIP3 H154253 9.532 1.565 1.017 -2.6494 1.8958 -0.5418 29716TIP3 H254254 9.672 1.613 0.988 -0.8877 -1.8538 0.9797 29717TIP3 OH254255 5.321 3.519 2.393 -0.2470 0.1727 -0.4940 29717TIP3 H154256 5.408 3.498 2.427 -1.4313 -1.9297 1.5537 29717TIP3 H254257 5.278 3.565 2.465 -1.1329 0.3155 -1.1004 29718TIP3 OH254258 7.044 1.929 5.337 -0.0979 -0.2453 0.1605 29718TIP3 H154259 7.127 1.886 5.319 0.4281 1.0070 -0.4855 29718TIP3 H254260 7.049 2.012 5.290 -2.0485 -0.4922 -0.5784 29719TIP3 OH254261 2.433 1.682 1.286 -0.7497 0.0690 -0.1993 29719TIP3 H154262 2.394 1.598 1.309 1.3309 -0.7632 0.5466 29719TIP3 H254263 2.430 1.733 1.366 0.8546 -0.5235 0.2846 29720TIP3 OH254264 11.096 8.288 2.846 -0.3201 -0.2912 0.4189 29720TIP3 H154265 11.156 8.297 2.920 -0.9519 0.7284 0.8195 29720TIP3 H254266 11.148 8.312 2.770 -0.0126 -0.1529 0.6695 29721TIP3 OH254267 7.609 2.986 4.277 0.5496 0.2760 0.1510 29721TIP3 H154268 7.530 2.944 4.242 0.4941 1.0100 -0.6497 29721TIP3 H254269 7.605 2.970 4.371 -1.0563 1.0826 0.2576 29722TIP3 OH254270 5.586 11.057 4.452 0.2333 -0.5836 -0.1249 29722TIP3 H154271 5.557 10.984 4.397 0.7663 -0.2913 -0.8099 29722TIP3 H254272 5.579 11.024 4.541 0.6595 -1.5431 -0.4340 29723TIP3 OH254273 10.459 1.635 1.921 0.0975 0.4191 0.2510 29723TIP3 H154274 10.529 1.571 1.929 0.8765 1.4290 2.1020 29723TIP3 H254275 10.455 1.655 1.827 1.1887 -0.8282 -0.0825 29724TIP3 OH254276 1.005 9.038 4.479 -0.2375 0.3635 0.1770 29724TIP3 H154277 0.954 9.036 4.560 1.0737 -1.2098 1.0114 29724TIP3 H254278 1.011 8.947 4.452 1.1228 0.6412 -0.5532 29725TIP3 OH254279 1.686 4.312 13.741 -0.5291 0.1717 -0.6922 29725TIP3 H154280 1.779 4.290 13.736 0.1954 2.1875 1.8540 29725TIP3 H254281 1.684 4.408 13.748 -2.6872 0.0971 0.6406 29726TIP3 OH254282 7.062 6.234 11.977 -0.0280 -0.0895 0.3673 29726TIP3 H154283 7.142 6.285 11.967 0.0103 -0.3690 -1.0474 29726TIP3 H254284 7.056 6.216 12.070 3.3894 -2.9499 0.2421 29727TIP3 OH254285 6.152 9.900 9.833 0.5256 0.1065 0.2842 29727TIP3 H154286 6.150 9.975 9.892 0.2612 -0.1927 0.6634 29727TIP3 H254287 6.065 9.861 9.841 1.0013 -0.8949 0.9627 29728TIP3 OH254288 0.719 6.333 10.582 0.1323 0.2852 -0.0847 29728TIP3 H154289 0.726 6.380 10.665 3.9874 -1.6235 0.9379 29728TIP3 H254290 0.644 6.275 10.593 -1.1863 2.0920 0.8444 29729TIP3 OH254291 0.288 4.801 5.606 0.4930 -0.3825 0.0840 29729TIP3 H154292 0.348 4.873 5.626 1.2047 -0.6421 -1.0036 29729TIP3 H254293 0.327 4.758 5.530 -0.5791 -1.1555 -0.0547 29730TIP3 OH254294 5.735 12.023 13.311 -0.5793 0.1944 -0.1001 29730TIP3 H154295 5.689 11.970 13.246 -1.4946 0.2627 0.4727 29730TIP3 H254296 5.678 12.020 13.388 0.5690 -0.0349 0.7595 29731TIP3 OH254297 8.105 5.023 3.044 -0.3524 0.2367 0.0521 29731TIP3 H154298 8.090 5.012 3.138 -0.8564 0.6714 0.0273 29731TIP3 H254299 8.199 5.013 3.033 -0.3268 -0.0991 0.5659 29732TIP3 OH254300 5.845 4.567 12.903 -0.0345 0.0232 -0.2534 29732TIP3 H154301 5.904 4.521 12.843 1.3154 1.0311 0.2421 29732TIP3 H254302 5.769 4.588 12.849 -2.0745 -5.0237 0.1105 29733TIP3 OH254303 9.429 12.204 13.648 -0.3077 -0.3348 0.0145 29733TIP3 H154304 9.428 12.121 13.696 0.6943 -0.4390 -0.1321 29733TIP3 H254305 9.449 0.009 13.714 -1.7115 -0.1054 0.2511 29734TIP3 OH254306 6.076 2.998 11.178 -0.3815 -0.6162 0.1436 29734TIP3 H154307 6.148 2.989 11.240 1.1551 1.7192 -1.1124 29734TIP3 H254308 6.008 3.047 11.226 -0.4125 -1.3186 0.8172 29735TIP3 OH254309 4.310 11.832 1.056 0.0303 -0.5664 -0.0177 29735TIP3 H154310 4.259 11.894 1.003 0.5720 0.4215 0.5863 29735TIP3 H254311 4.332 11.881 1.135 -0.5277 -1.9208 1.0143 29736TIP3 OH254312 3.412 1.592 1.407 -0.0634 -0.7339 0.8351 29736TIP3 H154313 3.468 1.545 1.469 0.1975 -1.1119 0.3212 29736TIP3 H254314 3.374 1.664 1.458 1.1947 -0.2316 1.1012 29737TIP3 OH254315 9.963 9.245 12.334 0.6205 -0.0761 0.2466 29737TIP3 H154316 10.010 9.255 12.252 -1.3177 0.0790 -0.9107 29737TIP3 H254317 9.873 9.224 12.308 0.3268 -1.7682 2.3586 29738TIP3 OH254318 10.720 7.904 4.744 -0.6385 -0.6391 -0.4390 29738TIP3 H154319 10.662 7.971 4.709 1.5082 1.0283 -1.0061 29738TIP3 H254320 10.781 7.885 4.673 -0.3071 -2.1581 0.2104 29739TIP3 OH254321 7.782 9.393 12.919 -0.7612 0.2085 0.4592 29739TIP3 H154322 7.691 9.418 12.933 -1.0875 0.1361 -1.2509 29739TIP3 H254323 7.786 9.370 12.826 1.3006 1.5068 0.1661 29740TIP3 OH254324 6.459 3.634 4.125 -0.1818 0.3060 0.4458 29740TIP3 H154325 6.444 3.550 4.081 1.3222 0.2337 0.0299 29740TIP3 H254326 6.401 3.631 4.201 -0.9312 -0.6604 -0.1337 29741TIP3 OH254327 8.334 5.518 10.547 -0.0653 -0.1867 -0.1253 29741TIP3 H154328 8.342 5.466 10.628 -0.4742 -1.0886 -0.6469 29741TIP3 H254329 8.249 5.560 10.554 -0.1256 -0.3102 -0.1183 29742TIP3 OH254330 11.349 12.049 14.210 -0.2444 -0.1962 -0.5818 29742TIP3 H154331 11.363 12.131 14.162 -3.0176 0.0501 -1.0969 29742TIP3 H254332 11.351 12.075 0.069 1.2552 -0.0042 -0.6455 29743TIP3 OH254333 6.666 4.336 2.892 0.0793 0.0608 -0.1410 29743TIP3 H154334 6.638 4.248 2.916 -0.1110 0.3074 0.5749 29743TIP3 H254335 6.588 4.377 2.854 -0.8742 1.0196 2.5929 29744TIP3 OH254336 11.939 8.987 0.091 0.4165 0.4169 0.2931 29744TIP3 H154337 11.997 8.952 0.158 3.1597 0.6153 -1.7918 29744TIP3 H254338 11.918 9.075 0.122 1.2161 0.3262 1.1457 29745TIP3 OH254339 8.876 5.336 0.507 -0.1730 -0.5341 0.0805 29745TIP3 H154340 8.919 5.254 0.530 0.2266 0.0634 1.5733 29745TIP3 H254341 8.897 5.349 0.414 -0.5144 -2.2522 -0.2710 29746TIP3 OH254342 4.614 7.083 1.884 -0.0209 -0.3028 -0.6466 29746TIP3 H154343 4.690 7.126 1.844 0.4794 1.0091 1.5443 29746TIP3 H254344 4.652 7.012 1.935 -0.6265 -1.7834 -2.1570 29747TIP3 OH254345 2.597 0.083 4.545 -0.4210 -0.2241 -0.4650 29747TIP3 H154346 2.529 0.119 4.488 0.6634 -0.3637 -1.8792 29747TIP3 H254347 2.591 12.249 4.534 1.0485 -0.1870 -1.8894 29748TIP3 OH254348 9.452 3.939 1.593 0.3424 0.3679 0.1784 29748TIP3 H154349 9.543 3.960 1.614 0.3135 0.8479 -0.1607 29748TIP3 H254350 9.419 4.016 1.547 0.2777 -0.4768 -1.2629 29749TIP3 OH254351 6.248 4.613 9.181 -0.1841 -0.0993 0.3119 29749TIP3 H154352 6.276 4.573 9.263 -1.2768 -0.6235 0.4364 29749TIP3 H254353 6.188 4.550 9.142 0.1250 0.2523 -0.7797 29750TIP3 OH254354 1.379 0.957 3.927 -0.5384 0.0752 0.3898 29750TIP3 H154355 1.284 0.964 3.941 -0.6738 -0.2545 -0.3363 29750TIP3 H254356 1.398 1.020 3.857 -0.1978 0.2463 0.6347 29751TIP3 OH254357 0.664 9.453 12.163 0.3914 -0.4935 -0.0984 29751TIP3 H154358 0.630 9.504 12.236 0.6037 -0.2364 -0.1752 29751TIP3 H254359 0.592 9.450 12.100 0.4263 -0.1537 -0.1592 29752TIP3 OH254360 3.027 11.821 10.474 0.2029 0.3227 -0.1418 29752TIP3 H154361 3.074 11.748 10.513 -1.3346 -0.2176 0.8091 29752TIP3 H254362 3.092 11.891 10.467 1.7805 -1.1766 -1.3393 29753TIP3 OH254363 8.074 7.287 11.073 0.3999 -0.2840 0.3290 29753TIP3 H154364 8.033 7.303 10.988 -2.0995 2.3521 1.8656 29753TIP3 H254365 8.167 7.304 11.058 -0.1253 1.2575 -1.6549 29754TIP3 OH254366 5.957 8.445 0.836 -0.2497 0.2553 0.2910 29754TIP3 H154367 5.962 8.351 0.854 -1.8451 0.0128 -0.3437 29754TIP3 H254368 5.902 8.480 0.906 0.4800 0.7512 0.6223 29755TIP3 OH254369 2.247 3.131 2.231 -0.1574 0.2959 0.2831 29755TIP3 H154370 2.202 3.049 2.216 0.5797 0.0752 -0.8886 29755TIP3 H254371 2.233 3.181 2.150 1.3368 0.3646 0.0393 29756TIP3 OH254372 6.439 3.936 11.167 0.0547 -0.1595 0.2551 29756TIP3 H154373 6.518 3.984 11.146 0.0805 0.1956 1.1161 29756TIP3 H254374 6.398 3.986 11.238 0.2835 -1.5934 1.4468 29757TIP3 OH254375 4.242 4.597 11.560 0.5188 0.4722 -0.4158 29757TIP3 H154376 4.286 4.568 11.480 -0.1734 -0.5892 -0.4241 29757TIP3 H254377 4.190 4.673 11.533 0.1174 -0.0163 -1.0207 29758TIP3 OH254378 10.101 3.795 12.997 0.3687 0.6464 0.0446 29758TIP3 H154379 10.037 3.784 12.927 1.1993 -1.0853 -0.4966 29758TIP3 H254380 10.081 3.881 13.034 -2.3579 0.1343 0.0039 29759TIP3 OH254381 6.612 12.185 10.852 -0.0483 0.3052 0.3937 29759TIP3 H154382 6.589 12.092 10.857 0.1750 0.2338 0.1015 29759TIP3 H254383 6.540 12.230 10.897 -0.9586 0.1117 -0.8290 29760TIP3 OH254384 0.825 3.265 2.271 0.9145 -0.3222 0.1749 29760TIP3 H154385 0.745 3.263 2.323 0.1280 0.4545 -0.9431 29760TIP3 H254386 0.858 3.354 2.281 0.8164 -0.1992 -0.5589 29761TIP3 OH254387 9.566 9.733 3.445 0.4285 0.2579 -0.8269 29761TIP3 H154388 9.485 9.684 3.430 -0.0149 0.7692 -0.2136 29761TIP3 H254389 9.584 9.777 3.362 -0.1436 0.4369 -0.8623 29762TIP3 OH254390 11.713 7.290 9.861 -0.2271 -0.1925 0.4085 29762TIP3 H154391 11.622 7.315 9.845 -0.1836 0.4057 1.0301 29762TIP3 H254392 11.764 7.353 9.810 -0.1565 -0.4610 0.1439 29763TIP3 OH254393 1.249 12.193 12.420 -0.7359 0.1826 0.3765 29763TIP3 H154394 1.252 12.142 12.501 0.6343 0.5180 0.5787 29763TIP3 H254395 1.158 12.191 12.393 -0.9792 -1.0474 1.2187 29764TIP3 OH254396 7.781 5.728 13.469 0.4486 -0.1060 0.6848 29764TIP3 H154397 7.779 5.633 13.465 0.2053 -0.0652 -0.5735 29764TIP3 H254398 7.812 5.756 13.383 1.5617 0.9364 1.3815 29765TIP3 OH254399 1.475 5.914 11.438 -0.2824 -0.1846 0.5551 29765TIP3 H154400 1.553 5.860 11.424 0.4835 1.1177 -0.5373 29765TIP3 H254401 1.509 5.995 11.477 -0.8124 1.0360 -1.3717 29766TIP3 OH254402 3.186 3.531 4.480 0.2911 -0.0326 0.2892 29766TIP3 H154403 3.259 3.498 4.427 0.3978 -0.1721 0.5146 29766TIP3 H254404 3.173 3.463 4.547 0.0293 0.0452 0.3191 29767TIP3 OH254405 3.072 2.255 10.270 -0.2848 0.4616 0.3955 29767TIP3 H154406 3.084 2.206 10.189 0.8496 -0.3914 1.0477 29767TIP3 H254407 3.160 2.284 10.295 -0.5187 0.2039 1.6086 29768TIP3 OH254408 5.188 5.747 3.129 -0.4048 -0.5335 0.3776 29768TIP3 H154409 5.171 5.835 3.095 0.0654 -1.2399 -1.8543 29768TIP3 H254410 5.165 5.753 3.222 1.0951 2.3482 0.6808 29769TIP3 OH254411 8.017 0.304 0.681 0.0479 -0.2252 -0.4688 29769TIP3 H154412 8.007 0.398 0.692 1.6337 -0.0096 -0.5953 29769TIP3 H254413 7.929 0.269 0.693 -0.5952 1.2736 -0.5482 29770TIP3 OH254414 0.029 3.373 1.037 0.2788 -0.1534 0.1359 29770TIP3 H154415 0.067 3.456 1.066 -0.3097 -0.0878 0.7347 29770TIP3 H254416 12.198 3.394 1.021 0.0214 -0.7991 0.7479 29771TIP3 OH254417 9.283 7.825 12.091 -0.0541 -0.0829 0.2133 29771TIP3 H154418 9.350 7.887 12.120 0.0074 0.5594 -1.2160 29771TIP3 H254419 9.302 7.813 11.998 -1.9049 0.0875 -0.2102 29772TIP3 OH254420 7.282 7.041 8.735 -0.0344 -0.0939 0.0522 29772TIP3 H154421 7.351 6.976 8.747 -0.5501 -0.2596 2.8388 29772TIP3 H254422 7.305 7.112 8.795 -2.1357 -0.0390 0.8581 29773TIP3 OH254423 3.241 1.509 0.035 -0.0500 -0.4585 -0.1490 29773TIP3 H154424 3.202 1.430 0.071 1.1079 -0.7792 0.4517 29773TIP3 H254425 3.280 1.482 14.186 0.5516 -0.5747 0.1700 29774TIP3 OH254426 0.741 7.944 1.530 -0.2274 -0.2249 -0.4566 29774TIP3 H154427 0.732 8.022 1.476 0.2709 1.4530 1.7512 29774TIP3 H254428 0.836 7.929 1.537 -0.3224 -1.3321 -1.2280 29775TIP3 OH254429 5.541 6.422 13.487 0.1254 0.4183 0.5798 29775TIP3 H154430 5.462 6.370 13.482 -0.2450 0.9898 0.4022 29775TIP3 H254431 5.539 6.461 13.575 -0.5366 1.5843 0.0651 29776TIP3 OH254432 11.827 11.587 13.683 -0.3487 0.3093 0.4875 29776TIP3 H154433 11.780 11.519 13.730 -2.0018 1.7261 0.9643 29776TIP3 H254434 11.768 11.615 13.614 0.6180 0.7355 -0.1986 29777TIP3 OH254435 3.743 8.325 10.108 -0.2339 -0.0986 0.1536 29777TIP3 H154436 3.665 8.371 10.078 1.6199 2.7451 -0.6657 29777TIP3 H254437 3.757 8.256 10.043 -1.1116 0.4289 -0.6151 29778TIP3 OH254438 11.428 8.086 3.064 0.1922 -0.4440 0.0514 29778TIP3 H154439 11.380 8.050 3.138 -0.8938 -1.7227 -1.2214 29778TIP3 H254440 11.412 8.025 2.993 1.5829 0.5051 -1.1330 29779TIP3 OH254441 5.069 5.467 10.561 -0.7876 0.4722 -0.0519 29779TIP3 H154442 5.054 5.394 10.621 1.0986 -0.8900 -1.1239 29779TIP3 H254443 5.090 5.426 10.478 0.3805 2.2386 -0.6958 29780TIP3 OH254444 5.294 3.180 4.199 0.3406 -0.7903 -0.1995 29780TIP3 H154445 5.312 3.200 4.291 -0.1573 -1.1709 -0.0142 29780TIP3 H254446 5.357 3.233 4.150 1.3726 -1.4539 0.3962 29781TIP3 OH254447 1.726 12.140 9.108 0.3153 -0.2216 0.5959 29781TIP3 H154448 1.727 12.189 9.026 0.8430 1.1435 1.3779 29781TIP3 H254449 1.633 12.130 9.129 0.1596 -1.1149 -0.4531 29782TIP3 OH254450 4.385 6.356 11.184 0.0109 -0.0153 -0.0275 29782TIP3 H154451 4.434 6.345 11.265 -0.4141 -1.2351 0.0876 29782TIP3 H254452 4.429 6.428 11.138 0.1753 0.7778 1.3265 29783TIP3 OH254453 1.902 2.046 12.812 -0.1809 0.2171 0.5680 29783TIP3 H154454 1.954 2.018 12.736 -1.9736 0.9050 -1.0000 29783TIP3 H254455 1.819 1.999 12.803 -1.3815 2.1880 0.6589 29784TIP3 OH254456 2.830 0.484 0.601 0.1085 -0.4854 0.5932 29784TIP3 H154457 2.761 0.464 0.537 1.3365 0.3448 -1.0804 29784TIP3 H254458 2.803 0.567 0.641 0.5349 0.3305 -0.7372 29785TIP3 OH254459 5.119 6.285 4.954 -0.1827 1.1666 -0.1135 29785TIP3 H154460 5.078 6.205 4.920 -2.4132 0.4515 3.6829 29785TIP3 H254461 5.066 6.356 4.919 -0.6929 0.6950 -0.3210 29786TIP3 OH254462 3.252 8.757 11.403 -0.5444 -0.0487 -0.2317 29786TIP3 H154463 3.342 8.734 11.426 -0.3859 -0.4496 -1.1741 29786TIP3 H254464 3.209 8.672 11.388 -0.6569 0.1703 -1.2477 29787TIP3 OH254465 10.820 1.829 10.360 -0.4474 -0.4132 0.7344 29787TIP3 H154466 10.879 1.827 10.285 -0.0473 -1.3303 1.0629 29787TIP3 H254467 10.738 1.794 10.326 -0.2687 -0.8209 0.7212 29788TIP3 OH254468 10.786 8.005 13.812 0.5008 -0.6837 0.0422 29788TIP3 H154469 10.742 8.073 13.760 1.4299 -0.3389 -0.3226 29788TIP3 H254470 10.806 7.936 13.749 0.3948 -0.8820 0.2251 29789TIP3 OH254471 10.089 4.744 1.394 0.3503 -0.1989 0.3149 29789TIP3 H154472 10.145 4.764 1.469 -0.8270 -1.3927 1.5773 29789TIP3 H254473 10.000 4.747 1.430 -0.3696 0.7916 -1.4302 29790TIP3 OH254474 6.849 2.414 9.487 0.2398 -0.0747 -0.8005 29790TIP3 H154475 6.922 2.368 9.528 -0.1130 0.4990 0.5270 29790TIP3 H254476 6.884 2.446 9.404 1.1109 -0.8905 -0.7696 29791TIP3 OH254477 10.602 9.637 2.518 0.4326 -0.2230 0.1344 29791TIP3 H154478 10.629 9.727 2.506 -1.5456 0.3448 -0.5016 29791TIP3 H254479 10.666 9.585 2.470 0.4302 1.0144 -1.2689 29792TIP3 OH254480 10.311 8.250 11.202 -0.4772 0.2630 0.0054 29792TIP3 H154481 10.232 8.290 11.165 0.1034 2.7271 1.2639 29792TIP3 H254482 10.281 8.164 11.233 -2.0402 0.0932 -1.7983 29793TIP3 OH254483 2.463 5.267 0.323 0.7095 0.0959 -0.3533 29793TIP3 H154484 2.535 5.268 0.260 0.0826 -1.0046 -1.1207 29793TIP3 H254485 2.436 5.175 0.327 0.3668 0.2406 1.1089 29794TIP3 OH254486 4.999 0.247 2.228 -0.5737 -0.1984 -0.6185 29794TIP3 H154487 5.070 0.280 2.283 -1.1311 -0.8601 0.5121 29794TIP3 H254488 5.040 0.178 2.175 -0.7795 -2.1286 1.5799 29795TIP3 OH254489 4.322 9.668 4.755 -0.5221 -0.0802 -0.1512 29795TIP3 H154490 4.297 9.588 4.709 -0.2243 -0.6735 0.6856 29795TIP3 H254491 4.239 9.705 4.786 -0.6654 -0.0220 -0.5898 29796TIP3 OH254492 0.951 6.755 4.152 -0.6399 0.0882 -0.2441 29796TIP3 H154493 1.011 6.712 4.213 -1.8543 -0.4841 0.5829 29796TIP3 H254494 0.925 6.686 4.090 -1.2509 0.0516 0.0430 29797TIP3 OH254495 10.117 6.880 0.005 0.5286 -0.1370 -0.0680 29797TIP3 H154496 10.097 6.786 0.014 0.4117 -0.3297 -1.9691 29797TIP3 H254497 10.186 6.895 0.069 -0.6494 -1.1015 1.5206 29798TIP3 OH254498 7.458 6.850 5.063 -0.4097 -0.0777 0.5867 29798TIP3 H154499 7.374 6.885 5.091 -0.2885 -1.0286 2.2479 29798TIP3 H254500 7.512 6.850 5.142 0.8120 -0.4611 -0.2137 29799TIP3 OH254501 3.628 9.214 4.828 -0.4496 0.4046 -0.1370 29799TIP3 H154502 3.562 9.274 4.864 -0.3235 -1.5580 3.9044 29799TIP3 H254503 3.578 9.140 4.795 -0.4219 1.0428 -1.6807 29800TIP3 OH254504 6.117 10.144 3.462 -0.0126 -0.5651 0.3039 29800TIP3 H154505 6.084 10.147 3.552 1.1633 0.4227 0.7389 29800TIP3 H254506 6.157 10.058 3.454 -0.7451 -0.9283 0.4879 29801TIP3 OH254507 0.791 0.519 0.840 -0.0271 0.2771 -0.3279 29801TIP3 H154508 0.838 0.436 0.847 2.3367 1.6139 1.2018 29801TIP3 H254509 0.726 0.516 0.910 -0.9345 -0.7995 -1.1826 29802TIP3 OH254510 2.543 11.562 11.919 0.2105 -0.0171 -0.2552 29802TIP3 H154511 2.505 11.505 11.852 -0.3866 1.3572 -1.1299 29802TIP3 H254512 2.592 11.503 11.976 -0.1777 -1.3577 -1.2683 29803TIP3 OH254513 11.448 11.808 1.827 -0.3462 0.0345 0.2700 29803TIP3 H154514 11.455 11.818 1.732 -0.3283 0.6923 0.3334 29803TIP3 H254515 11.374 11.749 1.839 -0.2647 -0.1577 -0.1615 29804TIP3 OH254516 6.160 2.303 0.390 0.0758 -0.7657 -0.3301 29804TIP3 H154517 6.165 2.398 0.384 2.1236 -0.8973 -1.9854 29804TIP3 H254518 6.078 2.286 0.435 -0.0927 1.7816 0.4824 29805TIP3 OH254519 6.920 4.745 0.097 -0.2224 0.2046 -0.3245 29805TIP3 H154520 7.003 4.742 0.145 -0.2870 -1.7934 -0.2699 29805TIP3 H254521 6.928 4.677 0.031 -1.1249 1.2435 -1.5540 29806TIP3 OH254522 1.954 7.717 3.404 -0.4844 -0.2087 0.3617 29806TIP3 H154523 1.904 7.768 3.468 2.5396 2.7264 0.6717 29806TIP3 H254524 1.957 7.629 3.441 -1.8943 0.5185 2.3797 29807TIP3 OH254525 5.033 8.901 8.668 -0.1511 -0.5811 -0.1617 29807TIP3 H154526 5.037 8.824 8.725 -0.4371 -0.0816 0.5534 29807TIP3 H254527 5.104 8.957 8.700 -0.9821 0.1706 0.4163 29808TIP3 OH254528 6.825 11.456 13.029 -0.2440 -0.4387 0.0040 29808TIP3 H154529 6.884 11.501 13.090 -0.5198 0.5922 -0.4593 29808TIP3 H254530 6.881 11.433 12.954 -0.4828 0.9280 -0.6286 29809TIP3 OH254531 10.700 9.959 13.732 -0.0269 -0.1062 0.4736 29809TIP3 H154532 10.668 9.943 13.643 -1.3535 0.2606 0.8675 29809TIP3 H254533 10.752 9.881 13.753 1.3324 0.3376 -1.0504 29810TIP3 OH254534 5.493 8.505 10.363 -0.6141 -0.2856 0.4183 29810TIP3 H154535 5.553 8.506 10.289 0.4488 1.7468 1.2457 29810TIP3 H254536 5.410 8.534 10.327 0.1207 1.6034 0.1579 29811TIP3 OH254537 6.546 10.992 11.228 -0.0520 -0.1068 0.0310 29811TIP3 H154538 6.468 10.938 11.234 0.3969 -0.8311 -0.5714 29811TIP3 H254539 6.573 10.988 11.136 1.5739 -1.1524 0.5006 29812TIP3 OH254540 4.065 7.553 3.921 0.2897 0.0649 -0.0566 29812TIP3 H154541 4.042 7.530 4.011 -3.0118 1.1240 -0.5003 29812TIP3 H254542 4.151 7.594 3.928 1.1720 -1.9391 2.2432 29813TIP3 OH254543 3.166 9.961 2.989 -0.6193 -0.3500 -0.2354 29813TIP3 H154544 3.220 10.039 3.002 -0.7382 -0.2361 -0.4174 29813TIP3 H254545 3.182 9.908 3.067 -0.9666 0.1104 0.1551 29814TIP3 OH254546 1.392 5.799 2.096 -0.6679 -0.3905 -0.1514 29814TIP3 H154547 1.300 5.794 2.072 -0.6038 0.0252 -0.4875 29814TIP3 H254548 1.415 5.710 2.122 -0.5282 -1.0762 -2.4149 29815TIP3 OH254549 8.366 10.436 1.443 -0.1410 0.2181 0.1079 29815TIP3 H154550 8.311 10.428 1.366 -0.4390 -1.4142 0.4486 29815TIP3 H254551 8.352 10.354 1.491 1.0018 0.6536 1.2439 29816TIP3 OH254552 4.929 0.204 10.904 -0.3228 0.4131 -0.4102 29816TIP3 H154553 4.957 0.227 10.816 -0.1668 0.8392 -0.2509 29816TIP3 H254554 4.907 0.287 10.946 0.2534 0.2852 0.1681 29817TIP3 OH254555 4.576 10.397 9.855 0.7506 -0.2776 0.2235 29817TIP3 H154556 4.547 10.342 9.927 0.7731 0.6117 0.9297 29817TIP3 H254557 4.657 10.437 9.886 1.2898 -0.6370 -0.6815 29818TIP3 OH254558 4.594 7.121 3.402 0.3790 -0.0710 -0.0146 29818TIP3 H154559 4.655 7.133 3.330 -2.3060 0.2633 -2.4086 29818TIP3 H254560 4.584 7.026 3.409 0.0194 -0.0917 -0.7024 29819TIP3 OH254561 11.996 10.486 12.102 -0.6163 -0.1283 -0.2039 29819TIP3 H154562 12.005 10.391 12.109 -0.4285 -0.1312 -0.4803 29819TIP3 H254563 11.953 10.500 12.018 0.1749 0.0777 -0.5796 29820TIP3 OH254564 2.460 9.180 11.085 0.6746 -0.7585 -0.1544 29820TIP3 H154565 2.520 9.121 11.131 1.8708 1.0582 0.7423 29820TIP3 H254566 2.472 9.265 11.127 -0.4077 0.3327 -1.8814 29821TIP3 OH254567 8.022 4.655 0.677 -0.0470 -0.2013 0.1459 29821TIP3 H154568 8.061 4.587 0.731 -0.9350 1.0981 2.5480 29821TIP3 H254569 7.929 4.652 0.697 -0.2249 1.1732 -0.3445 29822TIP3 OH254570 5.362 2.629 1.643 0.3755 0.1531 0.2583 29822TIP3 H154571 5.355 2.558 1.707 0.1258 0.7610 0.9137 29822TIP3 H254572 5.273 2.638 1.608 -0.1858 1.7747 1.9706 29823TIP3 OH254573 7.616 1.799 2.765 0.2157 0.2374 0.1103 29823TIP3 H154574 7.664 1.801 2.847 -0.3627 0.8191 0.4523 29823TIP3 H254575 7.678 1.765 2.701 1.7567 2.7423 0.1282 29824TIP3 OH254576 10.525 6.429 3.261 0.3719 0.1908 -0.0356 29824TIP3 H154577 10.535 6.336 3.240 1.2894 0.3636 -0.4229 29824TIP3 H254578 10.512 6.430 3.356 1.3370 -0.2811 0.1156 29825TIP3 OH254579 7.820 2.279 2.537 0.2063 -0.0403 -0.0903 29825TIP3 H154580 7.898 2.290 2.591 -0.7517 -1.9629 1.8220 29825TIP3 H254581 7.829 2.192 2.498 -0.7509 -0.0725 -0.2595 29826TIP3 OH254582 1.556 6.124 1.576 -0.2263 -0.5778 -0.3047 29826TIP3 H154583 1.463 6.109 1.593 0.6849 -4.1739 3.0210 29826TIP3 H254584 1.585 6.182 1.646 0.5791 -2.5116 1.0745 29827TIP3 OH254585 7.889 8.706 10.082 -0.2982 -0.2818 -0.1558 29827TIP3 H154586 7.833 8.762 10.028 1.2098 0.6262 -0.8591 29827TIP3 H254587 7.884 8.620 10.040 -1.0312 -0.1723 -0.3026 29828TIP3 OH254588 2.252 1.846 13.294 -0.6897 0.6766 0.4271 29828TIP3 H154589 2.179 1.800 13.252 -1.2522 2.1351 -0.2798 29828TIP3 H254590 2.242 1.826 13.387 -1.6374 0.3750 0.2753 29829TIP3 OH254591 4.496 9.893 12.420 -0.3307 -0.5716 0.0617 29829TIP3 H154592 4.498 9.922 12.511 1.2809 -2.0753 0.5715 29829TIP3 H254593 4.541 9.962 12.371 -0.2614 -0.2475 0.5801 29830TIP3 OH254594 5.102 3.026 1.244 -0.4434 -0.3164 0.1607 29830TIP3 H154595 5.136 3.112 1.220 -0.6640 0.2134 1.6190 29830TIP3 H254596 5.107 3.025 1.340 -2.2159 -1.1720 0.2846 29831TIP3 OH254597 9.573 11.694 4.473 -0.0602 0.1077 0.0886 29831TIP3 H154598 9.634 11.767 4.483 -0.4236 0.2003 1.9367 29831TIP3 H254599 9.609 11.643 4.401 1.2323 1.1006 -0.0082 29832TIP3 OH254600 5.554 4.014 13.846 -0.0431 -0.2427 -0.0863 29832TIP3 H154601 5.567 3.920 13.853 1.0044 -0.4017 -2.8791 29832TIP3 H254602 5.506 4.026 13.764 1.7793 1.7223 -0.9743 29833TIP3 OH254603 7.072 2.057 0.897 0.3134 0.2064 -0.6623 29833TIP3 H154604 7.114 1.972 0.911 -0.4685 0.1228 1.6336 29833TIP3 H254605 7.133 2.120 0.934 0.8235 0.6702 -2.2277 29834TIP3 OH254606 11.936 10.907 11.893 -0.1663 -0.0766 0.2349 29834TIP3 H154607 11.959 10.841 11.958 -0.7478 -0.2451 0.2727 29834TIP3 H254608 12.012 10.966 11.891 1.3774 -1.9922 -1.4653 29835TIP3 OH254609 0.273 7.192 11.972 -0.5516 0.4135 -0.4261 29835TIP3 H154610 0.251 7.272 11.923 -1.9618 -0.1766 -0.8138 29835TIP3 H254611 0.198 7.135 11.958 0.3521 -0.9205 -0.0003 29836TIP3 OH254612 4.479 9.703 2.673 0.0123 -0.1708 -0.1001 29836TIP3 H154613 4.511 9.756 2.601 -0.2252 0.3403 0.1662 29836TIP3 H254614 4.475 9.614 2.638 -2.0579 0.3631 -1.3981 29837TIP3 OH254615 11.576 7.730 2.833 0.0842 0.3156 -0.0988 29837TIP3 H154616 11.578 7.742 2.738 -2.4896 0.4111 -0.2037 29837TIP3 H254617 11.597 7.637 2.846 -3.1676 -0.7137 -1.1562 29838TIP3 OH254618 10.383 6.747 4.951 -0.4402 -0.5600 -0.1983 29838TIP3 H154619 10.425 6.713 5.030 0.8315 -0.0750 -0.6496 29838TIP3 H254620 10.356 6.836 4.974 -1.5412 -0.9772 0.1902 29839TIP3 OH254621 6.412 6.370 9.923 0.3272 -0.4320 0.2295 29839TIP3 H154622 6.397 6.290 9.872 3.1258 -1.9303 1.5205 29839TIP3 H254623 6.347 6.367 9.993 -1.6686 0.1578 -1.5045 29840TIP3 OH254624 11.260 5.753 3.052 0.2344 -0.8985 -0.8275 29840TIP3 H154625 11.245 5.836 3.008 -0.2561 -1.2460 -1.3336 29840TIP3 H254626 11.288 5.777 3.140 -1.3474 -0.2012 -0.4848 29841TIP3 OH254627 8.047 11.390 2.442 -0.1622 -0.0491 -0.1498 29841TIP3 H154628 8.110 11.451 2.403 0.5394 0.7077 2.0293 29841TIP3 H254629 8.007 11.439 2.513 0.2448 -2.0118 1.5397 29842TIP3 OH254630 0.291 1.521 10.335 0.5682 0.4549 0.5032 29842TIP3 H154631 0.280 1.497 10.243 -1.8336 -0.4069 0.9360 29842TIP3 H254632 0.266 1.614 10.339 -0.0181 0.3124 0.3573 29843TIP3 OH254633 5.621 4.646 0.599 -0.1012 0.8650 -0.5000 29843TIP3 H154634 5.612 4.620 0.508 -0.4667 0.4952 -0.3591 29843TIP3 H254635 5.652 4.568 0.644 -1.2633 0.6354 -0.0671 29844TIP3 OH254636 7.648 8.671 13.816 0.2455 0.1636 -0.1922 29844TIP3 H154637 7.740 8.649 13.800 0.0366 -0.5464 -0.4153 29844TIP3 H254638 7.639 8.669 13.912 0.2181 -0.7627 -0.2114 29845TIP3 OH254639 0.411 1.053 0.515 0.5999 -0.1877 0.0643 29845TIP3 H154640 0.337 1.114 0.519 -0.9380 -1.9944 2.3903 29845TIP3 H254641 0.396 1.001 0.436 -1.1206 -1.0288 0.8992 29846TIP3 OH254642 3.805 0.648 12.596 0.4815 0.4016 0.6551 29846TIP3 H154643 3.751 0.604 12.661 1.4478 0.3186 1.4222 29846TIP3 H254644 3.750 0.719 12.563 0.7759 2.0268 3.3620 29847TIP3 OH254645 4.495 6.157 2.441 -0.1073 0.3489 -0.0803 29847TIP3 H154646 4.588 6.178 2.447 -0.4911 2.6511 -1.1623 29847TIP3 H254647 4.482 6.088 2.506 2.3168 0.0100 0.1531 29848TIP3 OH254648 4.579 4.154 3.726 0.2331 -0.3649 -0.4693 29848TIP3 H154649 4.634 4.230 3.706 1.0362 -0.7264 0.3303 29848TIP3 H254650 4.532 4.179 3.805 -1.9866 0.5639 -1.9858 29849TIP3 OH254651 11.637 2.153 1.927 -0.0374 0.6590 0.7947 29849TIP3 H154652 11.577 2.169 2.000 -1.3761 -0.9396 0.0953 29849TIP3 H254653 11.712 2.108 1.967 -1.4897 -1.7149 1.0204 29850TIP3 OH254654 1.682 6.550 0.774 0.1064 0.1932 0.1108 29850TIP3 H154655 1.768 6.507 0.770 -0.3057 -0.5625 -0.9101 29850TIP3 H254656 1.642 6.514 0.853 0.0053 -0.8678 -0.4101 29851TIP3 OH254657 2.495 1.408 11.463 -0.3039 -0.2494 -0.2549 29851TIP3 H154658 2.446 1.365 11.393 -0.9636 0.1439 -0.0433 29851TIP3 H254659 2.429 1.428 11.529 -0.0843 1.4046 -0.4992 29852TIP3 OH254660 4.375 6.749 12.714 0.0572 0.8771 0.3262 29852TIP3 H154661 4.426 6.684 12.666 0.6066 1.8445 -0.4349 29852TIP3 H254662 4.423 6.831 12.703 -1.8220 1.9142 -0.7434 29853TIP3 OH254663 11.390 7.416 13.231 -0.1081 -0.4498 0.2151 29853TIP3 H154664 11.320 7.464 13.187 0.8734 -0.0618 -0.9571 29853TIP3 H254665 11.369 7.424 13.324 -0.5336 1.3686 0.0028 29854TIP3 OH254666 7.583 4.416 13.066 0.2115 -0.1389 -0.1795 29854TIP3 H154667 7.670 4.457 13.069 0.3047 -0.3789 0.5464 29854TIP3 H254668 7.601 4.322 13.066 -0.0370 -0.1924 -0.6730 29855TIP3 OH254669 1.893 2.893 1.554 -0.0177 0.1754 0.7871 29855TIP3 H154670 1.861 2.806 1.528 0.3479 -0.1834 1.5390 29855TIP3 H254671 1.983 2.879 1.582 -0.2819 0.6214 1.9055 29856TIP3 OH254672 6.309 7.556 5.546 -0.1130 0.1944 0.1401 29856TIP3 H154673 6.245 7.576 5.477 0.9195 0.7302 -0.6968 29856TIP3 H254674 6.350 7.641 5.565 0.5739 -0.1965 0.4217 29857TIP3 OH254675 0.730 8.656 13.916 0.0978 0.5687 -0.6136 29857TIP3 H154676 0.660 8.603 13.879 0.4802 -0.0697 -0.4455 29857TIP3 H254677 0.725 8.640 14.010 0.6007 0.3341 -0.6199 29858TIP3 OH254678 7.654 6.242 13.295 0.1002 -0.3193 0.1015 29858TIP3 H154679 7.575 6.210 13.337 -0.2718 0.4093 -0.0228 29858TIP3 H254680 7.645 6.216 13.204 -0.3611 0.4088 -0.0698 29859TIP3 OH254681 8.275 5.895 12.493 0.2048 0.2311 -0.0126 29859TIP3 H154682 8.341 5.962 12.509 1.0427 -0.8583 1.4488 29859TIP3 H254683 8.292 5.829 12.561 -1.2936 -0.9089 -0.6893 29860TIP3 OH254684 5.620 10.673 10.491 -0.0346 0.2399 -0.2574 29860TIP3 H154685 5.678 10.606 10.454 0.2767 -0.4141 1.3551 29860TIP3 H254686 5.541 10.625 10.515 -0.1254 0.5922 0.1585 29861TIP3 OH254687 5.377 11.138 13.829 0.0146 -0.1349 0.2971 29861TIP3 H154688 5.409 11.101 13.747 1.7122 -0.5009 1.0766 29861TIP3 H254689 5.287 11.107 13.836 0.1565 -0.9099 -0.9270 29862TIP3 OH254690 4.190 3.439 0.323 -0.0524 0.0887 0.2771 29862TIP3 H154691 4.107 3.468 0.287 -0.8022 -0.5071 1.4657 29862TIP3 H254692 4.249 3.514 0.311 -1.0289 0.8793 0.3091 29863TIP3 OH254693 10.281 2.882 13.925 -0.1270 -0.3470 0.1795 29863TIP3 H154694 10.231 2.962 13.940 -0.9592 -0.2583 -2.5204 29863TIP3 H254695 10.369 2.913 13.902 -0.1827 -0.2485 0.0987 29864TIP3 OH254696 1.003 0.415 1.124 -0.3800 -0.2537 -0.3031 29864TIP3 H154697 0.946 0.469 1.179 -0.0892 -1.5542 1.3267 29864TIP3 H254698 1.090 0.426 1.161 -0.1131 -0.8611 -0.7432 29865TIP3 OH254699 6.966 0.211 0.116 -0.4916 0.2023 -0.5508 29865TIP3 H154700 7.022 0.151 0.068 -0.1050 0.1153 0.0025 29865TIP3 H254701 7.018 0.291 0.125 -0.0931 -0.1745 0.7271 29866TIP3 OH254702 1.091 1.421 0.781 0.2572 -0.0152 0.3864 29866TIP3 H154703 1.169 1.431 0.836 0.4815 -1.6933 0.4152 29866TIP3 H254704 1.122 1.378 0.702 -0.3223 1.0720 -0.4582 29867TIP3 OH254705 5.198 3.076 11.939 0.4223 -0.6713 0.3854 29867TIP3 H154706 5.178 3.081 11.846 0.2569 0.2246 0.4646 29867TIP3 H254707 5.139 3.010 11.973 0.9551 -1.5098 -0.2652 29868TIP3 OH254708 10.119 1.181 1.056 0.0546 -0.8325 0.1224 29868TIP3 H154709 10.168 1.245 1.005 0.4660 2.2102 3.8646 29868TIP3 H254710 10.163 1.097 1.039 2.1178 0.5531 -1.9147 29869TIP3 OH254711 11.411 7.934 2.857 0.3540 0.1752 0.1309 29869TIP3 H154712 11.453 7.995 2.796 -0.0454 -1.1811 -1.6024 29869TIP3 H254713 11.465 7.855 2.853 -0.3581 -0.3481 0.6264 29870TIP3 OH254714 6.785 10.413 1.305 -0.4580 -0.2638 0.2837 29870TIP3 H154715 6.752 10.328 1.275 0.5629 -1.0696 1.3603 29870TIP3 H254716 6.840 10.392 1.380 1.5989 1.1074 -0.7441 29871TIP3 OH254717 4.926 1.297 5.422 -0.5504 0.5297 -0.4481 29871TIP3 H154718 4.879 1.373 5.456 0.2542 0.0676 1.8667 29871TIP3 H254719 4.858 1.232 5.407 -0.8504 0.3499 1.4941 29872TIP3 OH254720 1.225 7.117 2.135 0.3312 0.6376 0.2525 29872TIP3 H154721 1.259 7.074 2.213 0.9672 1.1366 0.2624 29872TIP3 H254722 1.161 7.180 2.168 -0.0799 0.2067 0.2915 29873TIP3 OH254723 1.270 1.023 2.588 0.0142 -0.2065 -0.3834 29873TIP3 H154724 1.272 0.954 2.655 -1.0362 0.6507 0.5624 29873TIP3 H254725 1.245 0.977 2.508 1.3078 -1.2577 -0.2369 29874TIP3 OH254726 0.809 8.303 1.861 -0.0679 -0.0125 0.1699 29874TIP3 H154727 0.769 8.224 1.898 0.0223 -0.0639 0.1575 29874TIP3 H254728 0.902 8.293 1.878 0.1195 -0.5856 -1.0699 29875TIP3 OH254729 9.235 9.051 3.739 0.1139 -0.4866 -0.0083 29875TIP3 H154730 9.228 9.036 3.645 0.5174 1.5328 -0.4034 29875TIP3 H254731 9.283 8.974 3.772 -0.2996 -1.3694 -1.3759 29876TIP3 OH254732 7.889 7.980 1.430 0.2535 0.4964 -0.7396 29876TIP3 H154733 7.978 7.969 1.395 0.9038 2.4334 0.1420 29876TIP3 H254734 7.886 7.921 1.505 0.3500 -0.4812 -1.4854 29877TIP3 OH254735 5.370 2.975 12.287 0.2546 0.3469 -0.1374 29877TIP3 H154736 5.380 2.880 12.279 -0.5091 0.2601 -0.1079 29877TIP3 H254737 5.277 2.988 12.305 0.1337 1.1585 -1.2149 29878TIP3 OH254738 2.877 8.298 10.256 0.5812 -0.4602 0.3622 29878TIP3 H154739 2.850 8.247 10.332 -3.4655 0.3426 -0.3298 29878TIP3 H254740 2.832 8.382 10.265 0.1049 -0.2366 -2.7458 29879TIP3 OH254741 7.441 8.669 2.630 0.2182 0.2071 0.2645 29879TIP3 H154742 7.465 8.662 2.537 0.1966 -0.0230 0.2760 29879TIP3 H254743 7.381 8.744 2.633 -4.0855 -2.8016 -0.8041 29880TIP3 OH254744 10.531 8.651 8.991 0.1287 -0.0960 -0.1838 29880TIP3 H154745 10.523 8.684 8.902 2.0291 0.6447 -0.1254 29880TIP3 H254746 10.454 8.685 9.036 -1.9234 -2.0435 -1.9205 29881TIP3 OH254747 11.439 0.627 11.326 0.3004 -0.4881 0.2982 29881TIP3 H154748 11.364 0.573 11.302 1.4218 -1.6265 -0.7297 29881TIP3 H254749 11.425 0.709 11.278 0.2761 -1.1068 -0.7640 29882TIP3 OH254750 5.900 2.156 0.175 0.1260 -0.0282 -0.8431 29882TIP3 H154751 5.963 2.109 0.120 -0.4731 1.0779 -2.5705 29882TIP3 H254752 5.954 2.206 0.236 0.8642 -0.3706 -1.1983 29883TIP3 OH254753 4.802 1.471 11.459 -0.5529 -0.7405 -0.5954 29883TIP3 H154754 4.810 1.525 11.380 0.4084 1.0477 0.6593 29883TIP3 H254755 4.729 1.511 11.507 -1.1861 -1.8671 -0.5966 29884TIP3 OH254756 6.294 5.112 11.271 -0.0764 -0.6481 0.2787 29884TIP3 H154757 6.263 5.022 11.273 0.0712 -0.7298 -0.6017 29884TIP3 H254758 6.387 5.105 11.250 0.2892 -0.3529 1.7430 29885TIP3 OH254759 9.275 1.267 3.379 0.3231 -0.0846 -0.0814 29885TIP3 H154760 9.286 1.290 3.286 -0.5253 -0.6415 -0.3298 29885TIP3 H254761 9.276 1.171 3.380 2.8899 -0.1361 0.8207 29886TIP3 OH254762 5.723 0.336 4.382 0.1494 0.5354 0.6326 29886TIP3 H154763 5.808 0.325 4.426 0.0192 0.4610 0.8654 29886TIP3 H254764 5.724 0.426 4.350 -0.4666 1.1805 2.3055 29887TIP3 OH254765 9.649 0.275 11.172 0.5901 -0.0951 -0.5162 29887TIP3 H154766 9.707 0.226 11.114 2.2667 0.5137 0.6080 29887TIP3 H254767 9.657 0.231 11.257 -0.0847 0.4219 -0.1757 29888TIP3 OH254768 4.620 6.748 0.326 0.0391 0.3121 -0.8173 29888TIP3 H154769 4.650 6.826 0.278 0.3480 0.8318 0.2094 29888TIP3 H254770 4.581 6.693 0.258 0.0662 1.2347 -1.6075 29889TIP3 OH254771 10.786 0.342 3.800 -0.3165 0.0608 -0.1659 29889TIP3 H154772 10.846 0.355 3.873 -2.7036 2.2500 1.5860 29889TIP3 H254773 10.809 0.410 3.737 -0.0674 -0.0001 -0.1383 29890TIP3 OH254774 7.622 12.077 2.939 -0.1861 -0.1318 0.0728 29890TIP3 H154775 7.566 12.039 2.872 0.6936 -1.4030 0.0040 29890TIP3 H254776 7.710 12.074 2.901 0.2949 -0.6853 1.1663 29891TIP3 OH254777 10.536 4.297 2.414 -0.2838 -0.1270 0.9069 29891TIP3 H154778 10.455 4.322 2.458 0.4380 0.4595 1.9291 29891TIP3 H254779 10.592 4.375 2.421 0.2919 -0.4485 0.0163 29892TIP3 OH254780 4.896 10.247 1.807 0.3444 0.2255 -0.4197 29892TIP3 H154781 4.959 10.189 1.850 -1.8648 -2.1999 -0.2813 29892TIP3 H254782 4.894 10.325 1.863 -0.2732 -1.6266 2.3500 29893TIP3 OH254783 5.161 7.111 9.145 -0.0811 0.1070 -0.4316 29893TIP3 H154784 5.091 7.150 9.197 -0.8259 -0.5275 -0.9307 29893TIP3 H254785 5.184 7.031 9.191 -0.0811 0.0312 -0.5617 29894TIP3 OH254786 7.135 2.429 9.667 -0.1585 -0.3876 -0.0404 29894TIP3 H154787 7.191 2.448 9.591 -0.7002 -1.7455 -0.8257 29894TIP3 H254788 7.184 2.461 9.742 1.1513 -0.5226 -0.8150 29895TIP3 OH254789 6.077 0.451 1.240 0.3080 0.3289 -0.3309 29895TIP3 H154790 6.034 0.376 1.282 1.1683 -1.1602 -1.9921 29895TIP3 H254791 6.112 0.503 1.313 -1.2720 -0.2559 0.8960 29896TIP3 OH254792 10.364 0.659 10.306 -0.2619 -0.5130 0.2411 29896TIP3 H154793 10.340 0.723 10.373 1.5159 -0.8439 1.2263 29896TIP3 H254794 10.361 0.575 10.350 1.1103 -0.7166 -0.0207 29897TIP3 OH254795 8.808 3.852 1.720 0.4538 0.3529 0.1986 29897TIP3 H154796 8.850 3.899 1.648 1.6099 1.0906 1.3272 29897TIP3 H254797 8.814 3.912 1.795 1.2295 -1.2462 1.4743 29898TIP3 OH254798 7.181 11.963 3.424 -0.5901 -0.1850 -0.2392 29898TIP3 H154799 7.251 11.928 3.480 -0.8917 -2.0454 -0.9450 29898TIP3 H254800 7.226 11.993 3.345 -0.3915 0.5332 0.1356 29899TIP3 OH254801 5.467 5.625 4.511 1.1089 -0.3937 0.4747 29899TIP3 H154802 5.522 5.562 4.558 1.4732 -0.3099 0.1680 29899TIP3 H254803 5.472 5.705 4.562 0.6205 -0.6127 0.8834 29900TIP3 OH254804 2.879 7.177 9.220 0.1204 -0.6978 0.4660 29900TIP3 H154805 2.949 7.180 9.286 0.5711 -0.1319 -0.0281 29900TIP3 H254806 2.898 7.099 9.169 0.5009 -0.4473 0.2198 29901TIP3 OH254807 6.494 8.556 10.314 0.0456 0.1906 -0.3636 29901TIP3 H154808 6.421 8.507 10.278 0.6686 0.6285 -2.3464 29901TIP3 H254809 6.546 8.491 10.361 -1.1658 -0.2632 0.4003 29902TIP3 OH254810 9.584 1.193 1.114 0.2201 -0.1574 0.0377 29902TIP3 H154811 9.541 1.275 1.135 -1.0288 -0.9446 0.6415 29902TIP3 H254812 9.566 1.136 1.189 1.0754 -0.9757 -0.3612 29903TIP3 OH254813 6.615 12.114 9.484 0.0066 0.5412 -0.6042 29903TIP3 H154814 6.540 12.173 9.489 -0.1907 0.2568 -0.2026 29903TIP3 H254815 6.644 12.103 9.574 -0.1601 -0.2227 -0.6324 29904TIP3 OH254816 10.093 2.034 0.513 0.5852 -0.0964 -0.4069 29904TIP3 H154817 10.063 1.980 0.586 -0.2431 -1.2726 -1.5695 29904TIP3 H254818 10.162 2.089 0.550 0.2310 -0.7067 1.2277 29905TIP3 OH254819 8.093 9.915 14.156 0.3356 0.3650 -0.4108 29905TIP3 H154820 8.032 9.932 14.228 -0.7597 0.9079 -1.4425 29905TIP3 H254821 8.178 9.906 14.199 -0.3532 0.2716 0.9919 29906TIP3 OH254822 9.919 9.647 9.984 -0.2026 -0.3025 -0.2039 29906TIP3 H154823 9.864 9.674 9.910 -1.3386 0.3650 0.8421 29906TIP3 H254824 9.987 9.592 9.945 0.4126 1.6169 -2.0324 29907TIP3 OH254825 8.454 3.317 3.866 0.3013 0.2748 0.1726 29907TIP3 H154826 8.367 3.322 3.906 0.9629 0.6429 1.6149 29907TIP3 H254827 8.505 3.262 3.925 0.7561 -0.9146 -1.2572 29908TIP3 OH254828 5.994 1.823 11.163 -0.4926 0.1432 0.3644 29908TIP3 H154829 5.967 1.846 11.251 0.4421 0.9713 0.4516 29908TIP3 H254830 6.044 1.742 11.173 -2.4852 -1.1891 0.2484 29909TIP3 OH254831 5.342 5.829 12.917 -0.0002 0.2377 0.3577 29909TIP3 H154832 5.274 5.817 12.982 -1.1882 1.7290 -0.5486 29909TIP3 H254833 5.423 5.841 12.968 -1.0398 2.3884 1.6391 29910TIP3 OH254834 10.062 3.764 2.044 0.1074 0.8606 -0.0062 29910TIP3 H154835 9.969 3.777 2.063 -0.0164 1.3648 -0.8926 29910TIP3 H254836 10.090 3.847 2.005 0.4433 0.0699 -1.5419 29911TIP3 OH254837 4.484 3.317 2.187 0.0679 0.0604 -0.1753 29911TIP3 H154838 4.570 3.280 2.207 -0.1391 -0.5832 -0.4387 29911TIP3 H254839 4.491 3.345 2.095 0.0466 0.1591 -0.1471 29912TIP3 OH254840 12.160 6.127 4.775 -0.6447 0.2208 -0.8878 29912TIP3 H154841 12.187 6.109 4.865 -1.0548 1.8260 -0.4032 29912TIP3 H254842 12.224 6.081 4.721 -1.4345 -2.3060 0.1679 29913TIP3 OH254843 11.319 2.696 1.392 0.1627 -0.5598 -0.5036 29913TIP3 H154844 11.232 2.727 1.418 0.8596 2.4811 -1.4558 29913TIP3 H254845 11.355 2.658 1.473 -1.7004 -1.2045 0.0971 29914TIP3 OH254846 3.360 5.098 11.236 0.2734 -0.2227 -0.4016 29914TIP3 H154847 3.267 5.122 11.241 0.9528 3.1217 -1.3677 29914TIP3 H254848 3.371 5.068 11.146 0.2050 -0.4443 -0.3391 29915TIP3 OH254849 12.244 10.026 10.875 -0.5638 -0.0562 -0.0904 29915TIP3 H154850 12.256 10.121 10.867 -1.0215 0.1770 1.6561 29915TIP3 H254851 0.065 9.995 10.913 -0.4600 -0.3672 -0.5502 29916TIP3 OH254852 2.467 7.197 11.346 0.2334 0.0668 1.3132 29916TIP3 H154853 2.410 7.244 11.407 -0.1939 0.3198 0.7291 29916TIP3 H254854 2.541 7.169 11.399 -0.0478 0.4383 1.9109 29917TIP3 OH254855 7.136 1.307 11.161 0.0656 -0.2920 -0.7488 29917TIP3 H154856 7.194 1.354 11.220 -0.3761 1.6883 -1.7947 29917TIP3 H254857 7.189 1.235 11.127 0.4281 -1.2669 1.7137 29918TIP3 OH254858 3.131 5.122 1.049 0.2095 -0.2989 -1.1795 29918TIP3 H154859 3.178 5.141 0.968 0.0940 -0.5162 -1.2954 29918TIP3 H254860 3.179 5.172 1.116 1.2820 -1.3893 -1.1104 29919TIP3 OH254861 7.431 11.654 11.335 0.0916 -0.1060 0.1122 29919TIP3 H154862 7.477 11.724 11.288 -1.3669 0.0853 -1.0710 29919TIP3 H254863 7.378 11.700 11.400 0.1081 -0.1999 0.1917 29920TIP3 OH254864 1.119 7.255 5.467 0.3269 0.1707 -0.2029 29920TIP3 H154865 1.156 7.173 5.437 0.4132 -0.5948 1.7998 29920TIP3 H254866 1.057 7.281 5.399 2.8799 0.3664 -2.6065 29921TIP3 OH254867 8.296 6.115 12.839 -0.2753 -0.0059 -0.1467 29921TIP3 H154868 8.383 6.076 12.829 -1.4657 -3.1235 0.5025 29921TIP3 H254869 8.284 6.124 12.933 -0.4637 0.9837 -0.2555 29922TIP3 OH254870 0.834 3.856 3.567 0.4942 0.4111 -0.0557 29922TIP3 H154871 0.835 3.760 3.571 1.3344 0.4147 -0.0945 29922TIP3 H254872 0.772 3.876 3.496 -0.9823 -0.0457 1.0473 29923TIP3 OH254873 11.202 7.651 8.544 0.6952 -0.1739 0.5971 29923TIP3 H154874 11.120 7.602 8.542 0.1617 0.6783 0.6132 29923TIP3 H254875 11.182 7.727 8.598 1.4186 0.1778 0.3780 29924TIP3 OH254876 4.710 10.981 11.715 0.2280 0.0475 -0.1194 29924TIP3 H154877 4.697 10.895 11.756 0.1560 0.0740 -0.0850 29924TIP3 H254878 4.720 11.041 11.788 -3.2876 0.6613 0.0381 29925TIP3 OH254879 2.442 9.685 3.196 0.0103 -0.2612 -0.0377 29925TIP3 H154880 2.353 9.658 3.171 -0.1254 1.5770 -1.8027 29925TIP3 H254881 2.495 9.665 3.119 0.2676 2.4506 -0.6353 29926TIP3 OH254882 0.583 11.055 1.293 0.1832 0.4010 -0.2499 29926TIP3 H154883 0.618 10.982 1.242 1.1443 1.4209 -1.0681 29926TIP3 H254884 0.488 11.043 1.289 0.2620 -2.6778 2.3964 29927TIP3 OH254885 4.305 6.424 0.681 -0.6456 0.1573 -0.2054 29927TIP3 H154886 4.211 6.431 0.702 -0.0483 0.1626 3.0311 29927TIP3 H254887 4.327 6.333 0.703 0.3236 0.4998 0.2862 29928TIP3 OH254888 11.344 11.293 11.982 -0.0994 -0.1248 -0.7280 29928TIP3 H154889 11.427 11.246 11.985 -0.2017 -0.3340 3.0584 29928TIP3 H254890 11.365 11.375 11.936 2.0474 -0.4338 -0.3997 29929TIP3 OH254891 2.563 1.729 11.186 -0.8163 -0.3881 0.0027 29929TIP3 H154892 2.516 1.646 11.199 -2.6409 0.4214 -0.9497 29929TIP3 H254893 2.563 1.741 11.091 1.5857 -0.4396 -0.0538 29930TIP3 OH254894 2.820 8.191 13.857 0.1626 -0.2695 -0.0860 29930TIP3 H154895 2.872 8.218 13.932 1.3034 1.0670 -1.3118 29930TIP3 H254896 2.865 8.113 13.824 -0.2084 -0.7202 0.4350 29931TIP3 OH254897 4.133 10.458 0.737 -0.2880 0.5646 0.4187 29931TIP3 H154898 4.086 10.416 0.809 -1.3636 0.9332 -0.0567 29931TIP3 H254899 4.117 10.552 0.750 2.8545 1.0409 2.0283 29932TIP3 OH254900 8.759 0.568 9.079 0.1168 -0.1247 -0.1988 29932TIP3 H154901 8.834 0.556 9.137 1.2375 0.6537 -1.4371 29932TIP3 H254902 8.722 0.652 9.105 -0.5411 -0.6475 0.6128 29933TIP3 OH254903 1.076 12.234 9.870 0.5533 0.2720 0.3206 29933TIP3 H154904 0.981 12.229 9.863 0.5394 -2.9489 1.3067 29933TIP3 H254905 1.105 12.253 9.781 -0.9804 -0.0890 -0.2912 29934TIP3 OH254906 9.657 4.786 13.802 0.3780 -0.0864 -0.2570 29934TIP3 H154907 9.576 4.836 13.807 0.6986 0.3916 0.2855 29934TIP3 H254908 9.629 4.694 13.797 -0.2083 0.1213 -1.0990 29935TIP3 OH254909 5.148 3.815 13.034 -0.5990 0.1813 0.2384 29935TIP3 H154910 5.142 3.882 12.966 -0.7838 -0.8766 -0.8244 29935TIP3 H254911 5.143 3.864 13.116 -2.2922 1.3433 -0.4921 29936TIP3 OH254912 8.054 0.453 1.907 -0.7536 0.0295 0.1368 29936TIP3 H154913 8.066 0.362 1.878 0.1036 -0.3785 1.6694 29936TIP3 H254914 8.062 0.504 1.827 1.0466 -1.0887 -0.4614 29937TIP3 OH254915 3.672 10.280 3.029 0.1015 -0.3393 -0.0370 29937TIP3 H154916 3.720 10.323 2.959 -1.5002 -0.0712 -1.0239 29937TIP3 H254917 3.638 10.200 2.989 0.9183 -1.2669 1.0577 29938TIP3 OH254918 2.425 0.227 1.104 -0.6284 -0.1390 -0.4267 29938TIP3 H154919 2.483 0.303 1.112 -0.9897 0.2778 -1.6199 29938TIP3 H254920 2.481 0.158 1.069 -0.3288 -0.4062 0.5461 29939TIP3 OH254921 1.541 2.481 4.164 0.2593 0.0035 0.3184 29939TIP3 H154922 1.634 2.503 4.162 0.8085 -2.1057 0.4798 29939TIP3 H254923 1.531 2.428 4.243 -1.2739 0.8923 0.7562 29940TIP3 OH254924 3.911 8.244 11.114 0.3317 -0.4712 -0.0541 29940TIP3 H154925 3.974 8.268 11.046 0.6447 -1.1390 -0.0068 29940TIP3 H254926 3.947 8.165 11.153 -0.8308 -1.1968 -0.4098 29941TIP3 OH254927 8.819 8.067 8.507 -0.3366 -0.1048 -0.5262 29941TIP3 H154928 8.799 8.085 8.415 0.8882 1.1371 -0.5835 29941TIP3 H254929 8.868 8.144 8.537 2.6526 -2.0584 0.0743 29942TIP3 OH254930 2.246 0.375 12.511 -0.7487 -0.3039 0.0775 29942TIP3 H154931 2.254 0.441 12.580 0.7526 -0.4846 0.1064 29942TIP3 H254932 2.153 0.375 12.488 -1.5286 -1.0964 2.9330 29943TIP3 OH254933 11.527 9.582 12.161 -0.4352 -0.7279 0.8300 29943TIP3 H154934 11.563 9.523 12.095 -0.2038 -0.3178 0.5873 29943TIP3 H254935 11.507 9.663 12.114 1.4872 0.2556 1.5784 29944TIP3 OH254936 0.725 3.639 3.810 0.3365 -0.3987 -0.0977 29944TIP3 H154937 0.662 3.574 3.841 -0.1846 -0.1304 -0.5750 29944TIP3 H254938 0.767 3.597 3.734 1.8913 -1.2116 1.1593 29945TIP3 OH254939 5.931 10.315 11.394 -0.3259 -0.2782 -0.0004 29945TIP3 H154940 5.846 10.326 11.437 -1.1471 0.5712 -1.7359 29945TIP3 H254941 5.995 10.325 11.465 -1.6200 0.4164 1.1283 29946TIP3 OH254942 5.460 8.620 9.592 0.6206 -0.0359 -0.3068 29946TIP3 H154943 5.460 8.533 9.631 -0.9623 -0.0554 -0.2762 29946TIP3 H254944 5.551 8.635 9.565 0.9565 -1.5985 -0.1148 29947TIP3 OH254945 9.222 9.485 0.919 0.4924 0.4630 0.1373 29947TIP3 H154946 9.226 9.398 0.959 0.6789 0.6992 0.6413 29947TIP3 H254947 9.280 9.479 0.843 2.0768 0.7068 1.2756 29948TIP3 OH254948 6.815 4.625 0.693 0.3128 -0.5730 0.1360 29948TIP3 H154949 6.891 4.645 0.747 -1.0561 0.9287 1.5903 29948TIP3 H254950 6.740 4.646 0.748 -1.1818 -1.7120 -1.3697 29949TIP3 OH254951 10.707 0.725 13.015 0.2021 -0.1465 -0.3079 29949TIP3 H154952 10.645 0.792 13.045 -2.1418 -2.5592 0.5662 29949TIP3 H254953 10.673 0.696 12.931 1.4080 -0.0524 -0.8602 29950TIP3 OH254954 1.698 6.912 13.419 -0.0841 -0.7918 0.3738 29950TIP3 H154955 1.685 6.953 13.334 -1.2293 -1.6323 0.1164 29950TIP3 H254956 1.773 6.957 13.457 -0.5131 0.6507 -0.4251 29951TIP3 OH254957 2.183 5.204 0.701 0.4923 -0.1524 -0.6715 29951TIP3 H154958 2.126 5.129 0.720 0.1057 -0.2138 -1.9707 29951TIP3 H254959 2.270 5.166 0.692 0.7760 -0.0628 1.3040 29952TIP3 OH254960 11.832 8.920 0.595 0.3436 0.6194 0.3888 29952TIP3 H154961 11.903 8.908 0.658 1.4762 -0.6921 -1.0688 29952TIP3 H254962 11.868 8.891 0.512 -2.0848 -0.7296 -0.2970 29953TIP3 OH254963 9.150 4.631 2.541 -0.5536 -0.4366 -0.0116 29953TIP3 H154964 9.190 4.716 2.521 -1.0641 -0.0793 0.4520 29953TIP3 H254965 9.061 4.638 2.505 -0.5318 -0.8545 -0.1549 29954TIP3 OH254966 2.916 4.011 2.920 -0.1653 0.6950 0.1257 29954TIP3 H154967 2.957 4.060 2.991 1.8157 -1.1387 0.3364 29954TIP3 H254968 2.844 3.964 2.961 0.1127 0.7069 0.6313 29955TIP3 OH254969 3.877 4.887 0.624 0.5660 -0.3252 -0.5428 29955TIP3 H154970 3.900 4.867 0.715 0.1658 -1.4685 -0.6703 29955TIP3 H254971 3.884 4.803 0.579 1.6658 0.3925 -1.7835 29956TIP3 OH254972 1.977 10.089 8.949 0.4148 0.4258 0.3555 29956TIP3 H154973 2.017 10.176 8.956 -1.8085 1.4246 1.7451 29956TIP3 H254974 2.012 10.041 9.025 -1.3679 1.5186 1.9667 29957TIP3 OH254975 11.403 7.453 9.291 -0.1700 -0.2793 0.8833 29957TIP3 H154976 11.415 7.517 9.360 -0.7290 -0.5415 1.2356 29957TIP3 H254977 11.488 7.408 9.284 0.2641 0.5865 0.5301 29958TIP3 OH254978 1.048 7.233 1.664 -0.6644 -0.0544 -1.2344 29958TIP3 H154979 1.087 7.202 1.582 1.0722 -0.5558 -0.2768 29958TIP3 H254980 1.068 7.165 1.728 -1.3819 0.6393 -0.2307 29959TIP3 OH254981 0.018 12.038 2.589 0.8462 -0.8264 -0.4404 29959TIP3 H154982 12.259 12.115 2.536 0.5154 -0.3996 0.2896 29959TIP3 H254983 0.114 12.037 2.596 0.7919 0.9522 1.5751 29960TIP3 OH254984 4.601 11.381 11.222 0.5761 -0.3884 0.0544 29960TIP3 H154985 4.633 11.343 11.140 1.1633 1.1631 -0.4629 29960TIP3 H254986 4.578 11.471 11.200 0.3567 -0.0673 1.5100 29961TIP3 OH254987 11.358 5.807 11.500 -0.5409 0.0212 0.2509 29961TIP3 H154988 11.344 5.792 11.406 -2.0738 1.3748 0.2141 29961TIP3 H254989 11.430 5.869 11.504 -0.3325 -0.1993 -0.0186 29962TIP3 OH254990 0.706 3.228 1.004 -0.2872 -0.1147 0.0848 29962TIP3 H154991 0.788 3.180 1.008 -1.2490 -1.8791 0.0035 29962TIP3 H254992 0.640 3.164 1.031 -1.6613 1.1700 -0.0958 29963TIP3 OH254993 0.977 4.987 13.482 0.3714 -0.0329 0.2514 29963TIP3 H154994 1.002 4.895 13.487 -0.5708 -0.2312 2.3755 29963TIP3 H254995 1.059 5.034 13.467 0.9186 -1.1687 -0.4199 29964TIP3 OH254996 7.263 5.572 10.956 -0.5691 0.2767 0.4486 29964TIP3 H154997 7.268 5.481 10.987 -0.2926 -0.2138 -0.9635 29964TIP3 H254998 7.207 5.568 10.878 -0.4656 1.3048 0.3091 29965TIP3 OH254999 1.878 7.861 12.564 -0.2732 -0.1781 0.2463 29965TIP3 H155000 1.944 7.843 12.631 -0.3112 0.5100 0.4720 29965TIP3 H255001 1.922 7.920 12.503 -1.0784 1.3364 1.0845 29966TIP3 OH255002 11.913 10.548 0.085 -0.6758 0.3492 -0.0854 29966TIP3 H155003 11.944 10.518 14.233 1.2365 1.6173 0.1071 29966TIP3 H255004 11.861 10.474 0.119 1.2809 -1.5322 -0.9099 29967TIP3 OH255005 1.910 9.195 1.955 0.3990 0.1183 -0.1275 29967TIP3 H155006 1.870 9.280 1.937 -0.3355 -0.1593 0.1369 29967TIP3 H255007 1.836 9.133 1.952 0.7632 -0.3699 0.6451 29968TIP3 OH255008 8.015 7.316 10.508 -0.0038 1.2605 0.4270 29968TIP3 H155009 8.038 7.260 10.582 -1.4591 2.9278 2.2341 29968TIP3 H255010 8.067 7.395 10.521 1.5745 0.6740 -1.7573 29969TIP3 OH255011 4.807 2.225 10.973 -0.3128 -0.3257 -0.4337 29969TIP3 H155012 4.755 2.170 10.913 -0.6509 1.2722 -1.6905 29969TIP3 H255013 4.745 2.250 11.042 -0.8813 0.4687 -1.2028 29970TIP3 OH255014 7.843 6.602 9.122 -0.1391 -0.0394 0.5943 29970TIP3 H155015 7.791 6.557 9.055 0.5845 1.1043 -0.8034 29970TIP3 H255016 7.905 6.537 9.153 -1.5618 -1.0656 1.3823 29971TIP3 OH255017 11.737 8.893 8.726 -0.3559 -0.4742 -0.2606 29971TIP3 H155018 11.795 8.967 8.708 -1.1354 1.1548 3.0287 29971TIP3 H255019 11.681 8.887 8.649 0.9455 1.1253 -1.4176 29972TIP3 OH255020 5.373 9.615 3.568 0.2251 -0.2135 -0.0076 29972TIP3 H155021 5.311 9.572 3.626 -1.8706 1.7575 -0.6435 29972TIP3 H255022 5.455 9.618 3.618 -1.1590 0.2985 2.3694 29973TIP3 OH255023 9.681 11.316 10.355 -0.1033 0.0706 0.0503 29973TIP3 H155024 9.758 11.303 10.300 0.7360 -0.3033 1.2748 29973TIP3 H255025 9.715 11.353 10.436 -1.3570 0.9772 0.1996 29974TIP3 OH255026 0.495 10.357 2.330 0.1294 0.4361 -0.5567 29974TIP3 H155027 0.406 10.326 2.347 0.8867 -1.6605 -0.1581 29974TIP3 H255028 0.518 10.409 2.408 0.1759 -1.2176 0.5743 29975TIP3 OH255029 3.503 1.431 5.703 -0.1434 0.1967 -0.4227 29975TIP3 H155030 3.583 1.383 5.725 -0.8116 0.3026 2.6302 29975TIP3 H255031 3.529 1.523 5.702 -0.0361 0.1663 -0.4786 29976TIP3 OH255032 11.329 2.009 2.592 0.2213 0.2328 -0.3465 29976TIP3 H155033 11.293 1.975 2.674 1.4299 0.6934 0.3922 29976TIP3 H255034 11.423 2.001 2.602 0.3636 -0.6641 -2.1275 29977TIP3 OH255035 3.165 0.734 10.144 -0.1235 0.6184 0.4898 29977TIP3 H155036 3.088 0.718 10.089 -1.3160 3.8014 1.0152 29977TIP3 H255037 3.233 0.677 10.108 -1.6590 0.4398 -2.4175 29978TIP3 OH255038 2.523 9.007 12.672 -0.4076 -0.3785 -0.4088 29978TIP3 H155039 2.481 9.072 12.728 1.5325 0.7474 -0.1918 29978TIP3 H255040 2.597 9.053 12.632 0.2301 -2.0847 -1.3032 29979TIP3 OH255041 11.855 7.183 12.864 -0.0873 0.5672 -0.1063 29979TIP3 H155042 11.851 7.211 12.773 0.2708 -0.4451 -0.4395 29979TIP3 H255043 11.948 7.170 12.882 -0.2211 -0.1180 0.1283 29980TIP3 OH255044 9.288 11.109 1.230 0.1006 -0.2330 -0.1413 29980TIP3 H155045 9.379 11.080 1.234 0.6185 1.4123 0.7498 29980TIP3 H255046 9.266 11.128 1.321 -1.0127 -0.2020 -0.4074 29981TIP3 OH255047 3.081 1.375 3.050 -0.5050 0.0460 -0.0796 29981TIP3 H155048 3.147 1.397 3.116 1.0835 -1.8105 -0.9432 29981TIP3 H255049 3.016 1.323 3.098 -1.1276 1.4669 0.6712 29982TIP3 OH255050 8.843 8.355 10.947 -0.2293 0.0119 0.2157 29982TIP3 H155051 8.882 8.396 11.025 0.0569 -0.5955 0.3994 29982TIP3 H255052 8.788 8.285 10.983 -0.4402 0.0084 -0.1131 29983TIP3 OH255053 7.177 0.184 13.094 0.0986 -0.5456 0.3731 29983TIP3 H155054 7.149 0.275 13.095 -0.4165 -0.6896 -0.5945 29983TIP3 H255055 7.168 0.156 13.003 0.8688 -1.3779 0.5296 29984TIP3 OH255056 0.593 5.610 13.149 0.0761 0.2372 -0.2978 29984TIP3 H155057 0.537 5.673 13.103 -0.9502 0.8294 1.6074 29984TIP3 H255058 0.579 5.527 13.104 -0.9902 0.7518 -0.9560 29985TIP3 OH255059 8.100 0.803 10.973 0.3931 0.1592 0.0786 29985TIP3 H155060 8.059 0.841 11.051 -1.1201 -0.4888 -0.3617 29985TIP3 H255061 8.172 0.750 11.006 1.6275 2.1855 0.8065 29986TIP3 OH255062 7.650 10.471 9.019 0.0168 -0.7600 -0.3145 29986TIP3 H155063 7.601 10.418 8.955 1.5753 -1.2488 -1.1643 29986TIP3 H255064 7.591 10.542 9.041 -0.7085 -0.7603 -2.0745 29987TIP3 OH255065 4.150 9.169 10.543 -0.1068 0.4035 0.2511 29987TIP3 H155066 4.178 9.094 10.490 -1.6513 0.6041 -0.9048 29987TIP3 H255067 4.130 9.238 10.480 0.7292 1.6313 1.2678 29988TIP3 OH255068 7.007 8.729 3.516 -0.8193 -0.2612 -0.7293 29988TIP3 H155069 6.967 8.817 3.516 -0.3121 -0.0072 -2.3191 29988TIP3 H255070 7.003 8.701 3.425 1.5717 -0.7147 -0.7589 29989TIP3 OH255071 7.362 0.814 4.292 -0.0762 -1.0495 0.0971 29989TIP3 H155072 7.453 0.812 4.323 -0.1793 1.3806 0.7197 29989TIP3 H255073 7.361 0.881 4.224 -1.5673 -0.3991 0.7201 29990TIP3 OH255074 9.829 11.084 1.055 -0.1893 -0.2568 0.5813 29990TIP3 H155075 9.917 11.075 1.018 0.1934 0.9100 1.1500 29990TIP3 H255076 9.827 11.173 1.091 -0.4799 -1.3234 3.4703 29991TIP3 OH255077 4.033 10.205 9.192 0.4683 -0.4329 0.2089 29991TIP3 H155078 4.016 10.205 9.098 -0.1171 0.3295 0.3084 29991TIP3 H255079 4.123 10.174 9.200 0.4847 -0.6111 -0.5927 29992TIP3 OH255080 10.925 1.752 4.299 -0.2441 0.7707 -0.3981 29992TIP3 H155081 10.840 1.732 4.338 -0.4587 0.6839 -0.9047 29992TIP3 H255082 10.987 1.742 4.371 -0.2121 -2.3880 -0.7430 29993TIP3 OH255083 4.112 10.409 0.228 0.0943 0.9968 -0.2941 29993TIP3 H155084 4.191 10.396 0.175 0.8184 -1.6346 1.2384 29993TIP3 H255085 4.045 10.356 0.184 0.4241 -0.3533 0.7578 29994TIP3 OH255086 5.204 10.622 4.815 0.7698 0.2497 -0.0428 29994TIP3 H155087 5.150 10.633 4.737 -0.3603 -0.2981 0.6352 29994TIP3 H255088 5.279 10.570 4.786 -0.5192 -1.4625 -0.4100 29995TIP3 OH255089 5.643 6.138 12.973 0.5259 -0.1856 -0.5019 29995TIP3 H155090 5.724 6.154 13.021 0.4625 0.9860 -0.7361 29995TIP3 H255091 5.639 6.043 12.961 1.6322 -0.2889 -0.1044 29996TIP3 OH255092 4.068 9.809 11.247 -0.8424 -0.6890 -0.4016 29996TIP3 H155093 4.088 9.768 11.331 -2.5142 -0.8584 -0.0553 29996TIP3 H255094 3.976 9.789 11.232 -1.1525 1.1472 -1.2369 29997TIP3 OH255095 10.367 8.079 12.647 0.5075 0.3528 -0.3173 29997TIP3 H155096 10.457 8.100 12.672 0.4287 -0.6784 0.9360 29997TIP3 H255097 10.314 8.147 12.689 0.4499 -0.9079 1.8275 29998TIP3 OH255098 2.315 1.425 1.266 0.1859 0.0098 -0.3499 29998TIP3 H155099 2.380 1.360 1.240 0.3934 -0.2462 0.7655 29998TIP3 H255100 2.230 1.383 1.249 0.3175 -0.3613 -0.0972 29999TIP3 OH255101 10.242 1.255 9.335 1.0557 -0.5176 -0.2015 29999TIP3 H155102 10.156 1.291 9.355 1.5173 1.3117 -1.2461 29999TIP3 H255103 10.225 1.178 9.281 0.0618 0.4111 -1.2736 30000TIP3 OH255104 3.491 1.880 4.712 0.2898 -0.7947 0.3104 30000TIP3 H155105 3.450 1.856 4.795 0.4547 -1.0713 0.3122 30000TIP3 H255106 3.432 1.945 4.674 1.3309 1.0573 1.7031 30001TIP3 OH255107 11.881 7.670 12.013 -0.4643 0.0497 0.4181 30001TIP3 H155108 11.789 7.680 12.037 -0.1822 0.7065 1.3048 30001TIP3 H255109 11.929 7.697 12.091 0.5005 1.6575 -0.6530 30002TIP3 OH255110 0.891 9.607 12.618 -0.3015 -0.4253 -0.1055 30002TIP3 H155111 0.832 9.590 12.545 0.4331 1.9798 -1.3533 30002TIP3 H255112 0.975 9.569 12.591 -0.6842 -1.9692 0.7498 30003TIP3 OH255113 5.601 10.629 2.096 0.3361 0.2709 0.3872 30003TIP3 H155114 5.652 10.640 2.015 -0.4891 1.0326 -0.0500 30003TIP3 H255115 5.510 10.632 2.067 0.0354 0.1568 1.3031 30004TIP3 OH255116 11.194 3.976 9.784 -0.6940 -0.1591 0.0740 30004TIP3 H155117 11.152 3.910 9.839 0.5179 -2.6030 -1.7691 30004TIP3 H255118 11.121 4.020 9.741 -1.5492 0.0986 1.6860 30005TIP3 OH255119 4.234 4.282 13.090 -0.4692 -0.1775 -0.1260 30005TIP3 H155120 4.280 4.261 13.171 -1.0254 -0.5544 0.0946 30005TIP3 H255121 4.241 4.377 13.082 -0.5098 -0.1263 0.4250 30006TIP3 OH255122 1.746 2.103 10.096 -0.6600 -0.2147 0.0195 30006TIP3 H155123 1.681 2.112 10.027 0.3745 -1.6210 -1.1930 30006TIP3 H255124 1.744 2.187 10.142 -0.3567 1.3342 -2.6105 30007TIP3 OH255125 10.230 8.638 10.854 0.8653 -0.2395 -0.1091 30007TIP3 H155126 10.134 8.638 10.864 0.8613 1.1450 0.0881 30007TIP3 H255127 10.263 8.676 10.935 1.4301 1.4010 -1.0553 30008TIP3 OH255128 9.283 6.024 2.025 -0.3317 -0.0422 0.3798 30008TIP3 H155129 9.285 6.103 1.971 -1.1643 1.2293 2.1040 30008TIP3 H255130 9.268 6.056 2.114 -0.2010 -2.1240 1.2145 30009TIP3 OH255131 6.666 10.079 4.434 -0.2950 -0.0205 -0.3043 30009TIP3 H155132 6.574 10.090 4.459 -0.7169 -1.3221 -1.1814 30009TIP3 H255133 6.671 9.990 4.398 1.0887 0.4027 -1.2522 30010TIP3 OH255134 6.134 10.145 13.114 0.5863 0.0726 -0.0691 30010TIP3 H155135 6.107 10.167 13.025 -0.1702 -0.5253 -0.0017 30010TIP3 H255136 6.228 10.128 13.108 1.0659 2.4330 -0.2818 30011TIP3 OH255137 8.909 2.320 2.713 -0.4563 0.4218 0.2340 30011TIP3 H155138 8.988 2.288 2.670 -0.8354 -0.1594 -0.0445 30011TIP3 H255139 8.878 2.246 2.765 -0.5627 0.7968 0.7230 30012TIP3 OH255140 10.361 8.877 1.350 -0.3721 -0.4267 0.2966 30012TIP3 H155141 10.382 8.891 1.442 0.3485 -0.1921 0.0964 30012TIP3 H255142 10.346 8.965 1.315 1.9099 -0.2723 -0.4178 30013TIP3 OH255143 6.645 4.349 13.528 0.0863 -0.0980 0.0332 30013TIP3 H155144 6.659 4.255 13.535 -2.8977 -0.8290 -1.9270 30013TIP3 H255145 6.644 4.367 13.434 1.4252 2.1153 0.3526 30014TIP3 OH255146 11.697 1.849 11.111 0.6124 -0.5051 0.0329 30014TIP3 H155147 11.700 1.831 11.016 0.9787 -0.8505 0.1021 30014TIP3 H255148 11.630 1.915 11.121 -0.7738 -1.8133 -0.2582 30015TIP3 OH255149 4.338 7.775 4.593 0.1210 -0.1934 0.8183 30015TIP3 H155150 4.264 7.738 4.641 1.0306 1.1248 3.4173 30015TIP3 H255151 4.411 7.771 4.654 1.4065 1.4374 -0.5151 30016TIP3 OH255152 0.049 7.061 1.186 0.0021 0.6926 0.4503 30016TIP3 H155153 0.132 7.105 1.206 -0.3681 0.3695 2.9368 30016TIP3 H255154 0.027 7.013 1.265 -2.0792 -0.0625 -0.5080 30017TIP3 OH255155 0.961 1.766 2.809 -0.3121 -0.3107 -0.6768 30017TIP3 H155156 0.945 1.672 2.816 -1.1081 -0.1469 -0.1866 30017TIP3 H255157 0.941 1.787 2.718 2.6682 -1.0932 -1.6483 30018TIP3 OH255158 0.144 4.220 3.552 0.1336 0.4498 0.1531 30018TIP3 H155159 0.114 4.262 3.632 2.6709 2.9566 -0.0706 30018TIP3 H255160 0.105 4.271 3.481 -0.0968 -0.1929 -0.1956 30019TIP3 OH255161 9.620 1.492 9.290 0.1642 -0.1019 -0.9969 30019TIP3 H155162 9.645 1.460 9.204 -2.3250 -1.3769 -1.3382 30019TIP3 H255163 9.537 1.448 9.309 0.9269 -0.4056 2.3599 30020TIP3 OH255164 3.847 11.278 10.411 -0.0619 0.3930 -0.1022 30020TIP3 H155165 3.879 11.227 10.337 -1.7316 -0.2093 -0.4721 30020TIP3 H255166 3.752 11.284 10.396 -0.1142 2.3491 0.7256 30021TIP3 OH255167 7.144 1.508 2.285 -0.0563 0.3453 0.0975 30021TIP3 H155168 7.091 1.442 2.330 0.1464 0.5102 0.5898 30021TIP3 H255169 7.229 1.465 2.270 -0.1749 0.2373 -0.2744 30022TIP3 OH255170 11.445 4.537 2.861 0.4659 0.3485 -0.5528 30022TIP3 H155171 11.455 4.484 2.782 -0.6474 2.1460 -1.9947 30022TIP3 H255172 11.353 4.564 2.860 0.4274 0.4326 1.3897 30023TIP3 OH255173 5.055 12.215 2.455 0.2964 -0.5490 0.0610 30023TIP3 H155174 5.126 12.169 2.411 1.4996 1.5963 -0.3613 30023TIP3 H255175 5.099 0.020 2.508 -1.3777 0.8290 -0.1955 30024TIP3 OH255176 9.217 9.359 12.512 -0.0770 -0.3045 0.1131 30024TIP3 H155177 9.305 9.380 12.483 -0.0464 -1.6315 -0.8599 30024TIP3 H255178 9.175 9.444 12.525 1.5251 0.3521 1.2645 30025TIP3 OH255179 7.342 11.991 0.031 -0.3993 -0.1181 0.2319 30025TIP3 H155180 7.379 11.904 0.019 0.0228 0.0483 0.3074 30025TIP3 H255181 7.247 11.978 0.030 -0.3362 -0.5685 0.1953 30026TIP3 OH255182 2.172 9.893 10.461 -0.0524 0.6438 -0.3204 30026TIP3 H155183 2.126 9.811 10.445 1.1012 -0.0833 -0.0435 30026TIP3 H255184 2.243 9.869 10.520 0.1101 1.9117 0.0230 30027TIP3 OH255185 7.910 1.687 1.603 0.3982 -0.7232 -0.0555 30027TIP3 H155186 7.860 1.637 1.540 1.6276 -0.6342 -1.1480 30027TIP3 H255187 7.991 1.710 1.557 0.5887 0.8280 0.9702 30028TIP3 OH255188 9.088 10.524 9.950 0.0449 0.5607 0.7561 30028TIP3 H155189 9.137 10.582 9.892 1.8324 -3.9572 -2.8492 30028TIP3 H255190 9.001 10.518 9.910 0.9740 -1.7975 -1.0811 30029TIP3 OH255191 1.220 2.849 2.371 -0.0944 0.2228 0.0523 30029TIP3 H155192 1.264 2.930 2.396 -0.5866 0.8660 -1.0622 30029TIP3 H255193 1.173 2.821 2.450 0.2459 0.9073 0.5030 30030TIP3 OH255194 8.330 4.360 12.935 0.1861 -0.0569 -0.3564 30030TIP3 H155195 8.416 4.332 12.964 -0.1314 -0.7635 -0.0687 30030TIP3 H255196 8.344 4.397 12.848 0.7990 -0.0149 -0.2417 30031TIP3 OH255197 4.028 2.759 0.641 -0.5365 0.0582 0.4497 30031TIP3 H155198 4.033 2.809 0.723 1.7854 1.0902 -0.2304 30031TIP3 H255199 4.120 2.742 0.619 -1.1347 -0.5897 -1.6948 30032TIP3 OH255200 8.554 5.073 1.383 0.0156 0.2415 0.2228 30032TIP3 H155201 8.525 5.071 1.292 -0.0301 1.7468 0.1741 30032TIP3 H255202 8.644 5.040 1.380 -0.0786 0.0136 -0.3191 30033TIP3 OH255203 11.997 9.672 3.369 0.6342 0.0242 -0.5249 30033TIP3 H155204 11.916 9.631 3.339 0.0267 0.6654 0.1851 30033TIP3 H255205 12.048 9.686 3.290 0.3738 -1.0430 -0.9077 30034TIP3 OH255206 10.160 1.989 10.201 0.1126 0.0922 -0.0986 30034TIP3 H155207 10.157 1.902 10.240 -1.4394 0.2710 0.2439 30034TIP3 H255208 10.237 1.988 10.145 0.4561 -1.2971 0.3717 30035TIP3 OH255209 5.418 8.583 2.360 0.0713 -0.0326 0.6067 30035TIP3 H155210 5.378 8.550 2.279 1.2926 -0.1576 0.0383 30035TIP3 H255211 5.508 8.550 2.358 0.7562 1.7217 0.9913 30036TIP3 OH255212 5.507 3.413 10.259 -0.1901 0.3740 -0.2065 30036TIP3 H155213 5.482 3.431 10.350 1.1033 -0.3953 0.3333 30036TIP3 H255214 5.527 3.320 10.259 -2.4980 -0.2062 -1.8815 30037TIP3 OH255215 7.967 5.120 0.401 0.2204 0.3067 -0.0222 30037TIP3 H155216 7.914 5.085 0.473 0.1716 -0.2201 -0.3084 30037TIP3 H255217 7.905 5.132 0.329 0.8684 -2.8748 -1.2750 30038TIP3 OH255218 7.156 1.966 9.847 0.2056 0.5502 0.7423 30038TIP3 H155219 7.116 1.923 9.771 0.5917 2.3004 -0.5202 30038TIP3 H255220 7.243 1.993 9.817 -0.3896 3.1415 1.0289 30039TIP3 OH255221 8.304 1.391 2.296 -0.1215 0.2458 -0.1622 30039TIP3 H155222 8.333 1.481 2.308 -1.3458 0.5409 0.7772 30039TIP3 H255223 8.255 1.393 2.214 -0.9280 0.6608 0.3158 30040TIP3 OH255224 9.126 8.996 2.644 0.0753 -0.1551 0.2412 30040TIP3 H155225 9.073 9.042 2.579 1.0515 -0.4269 -0.7938 30040TIP3 H255226 9.066 8.976 2.715 -0.3943 2.7619 0.7950 30041TIP3 OH255227 10.932 7.473 2.724 -0.3269 0.3834 -0.2284 30041TIP3 H155228 10.889 7.556 2.743 0.0415 0.5754 -0.2250 30041TIP3 H255229 10.990 7.493 2.650 -3.3721 -0.8294 -3.1856 30042TIP3 OH255230 2.644 9.522 10.387 0.1717 -0.8834 0.0483 30042TIP3 H155231 2.675 9.557 10.303 -0.9626 0.7105 0.2322 30042TIP3 H255232 2.721 9.482 10.427 1.0321 -0.5235 -1.2012 30043TIP3 OH255233 11.028 5.538 12.872 0.0992 -0.1195 0.4397 30043TIP3 H155234 11.052 5.600 12.941 0.6759 -0.2951 0.4026 30043TIP3 H255235 10.978 5.591 12.809 -0.1604 0.1076 0.8373 30044TIP3 OH255236 10.386 8.592 1.662 0.0904 -0.4807 -0.4554 30044TIP3 H155237 10.460 8.651 1.652 1.8473 -2.5868 -0.6090 30044TIP3 H255238 10.351 8.612 1.749 2.3463 -0.9734 0.6355 30045TIP3 OH255239 6.910 9.216 12.206 -0.0376 0.1573 0.1412 30045TIP3 H155240 6.957 9.285 12.158 0.0179 0.7648 1.0501 30045TIP3 H255241 6.852 9.264 12.265 0.6733 -0.5587 1.4481 30046TIP3 OH255242 9.334 10.186 0.854 -0.5146 0.1280 -0.1609 30046TIP3 H155243 9.292 10.150 0.776 0.6612 -1.0939 -0.2850 30046TIP3 H255244 9.365 10.109 0.902 -0.0262 0.9062 0.8221 30047TIP3 OH255245 9.292 2.899 1.071 -0.3168 0.0331 -0.1181 30047TIP3 H155246 9.257 2.986 1.092 -0.9109 -0.0469 -0.7803 30047TIP3 H255247 9.337 2.911 0.987 0.6253 -0.0367 0.3581 30048TIP3 OH255248 6.798 8.823 9.928 0.0678 0.1786 0.5227 30048TIP3 H155249 6.774 8.875 9.852 -0.2840 0.2232 0.6602 30048TIP3 H255250 6.764 8.873 10.003 0.0522 -0.0622 0.6784 30049TIP3 OH255251 6.074 3.574 13.367 -0.1113 0.2800 -0.0128 30049TIP3 H155252 6.122 3.611 13.441 -0.6471 0.2803 0.3410 30049TIP3 H255253 6.140 3.524 13.318 -0.4151 -2.9988 2.5668 30050TIP3 OH255254 11.349 11.666 1.231 0.2568 0.2515 -0.5097 30050TIP3 H155255 11.432 11.713 1.222 -0.4047 2.1554 2.2597 30050TIP3 H255256 11.291 11.709 1.168 0.8172 0.1691 -1.1035 30051TIP3 OH255257 5.968 3.279 12.107 -0.3052 0.0033 0.7428 30051TIP3 H155258 5.987 3.360 12.156 0.4731 0.7100 -0.6838 30051TIP3 H255259 5.874 3.286 12.086 0.2964 1.9621 -1.7629 30052TIP3 OH255260 8.615 11.449 5.178 0.1514 -0.0149 0.3134 30052TIP3 H155261 8.659 11.492 5.252 -0.4870 0.1815 0.5822 30052TIP3 H255262 8.525 11.436 5.208 0.1152 -0.7504 -0.0924 30053TIP3 OH255263 10.032 0.970 2.909 -0.1519 0.1561 -0.1539 30053TIP3 H155264 9.990 1.055 2.923 -1.6210 -0.8091 1.9509 30053TIP3 H255265 9.966 0.918 2.862 0.4445 -0.0603 -0.7637 30054TIP3 OH255266 1.454 4.886 3.308 -0.1010 -0.4265 0.3656 30054TIP3 H155267 1.413 4.962 3.351 1.0852 -0.4273 1.5695 30054TIP3 H255268 1.427 4.811 3.361 -1.9145 -1.0082 -1.2754 30055TIP3 OH255269 2.677 6.546 11.657 0.2391 -0.0364 0.4336 30055TIP3 H155270 2.674 6.486 11.732 -0.8185 -1.4685 -0.6941 30055TIP3 H255271 2.644 6.494 11.583 0.2096 1.6621 -0.8105 30056TIP3 OH255272 8.815 5.175 13.132 -0.2984 -0.2596 0.3259 30056TIP3 H155273 8.814 5.079 13.132 0.0514 -0.2649 0.0730 30056TIP3 H255274 8.847 5.199 13.219 -2.0864 -0.3386 1.0533 30057TIP3 OH255275 5.758 11.376 2.754 0.3068 -0.3968 0.1250 30057TIP3 H155276 5.846 11.342 2.770 0.6938 0.6072 0.2296 30057TIP3 H255277 5.704 11.298 2.738 0.8203 -1.1709 1.9153 30058TIP3 OH255278 11.034 5.124 9.619 0.2511 -0.1744 -0.3933 30058TIP3 H155279 10.942 5.107 9.641 -0.1092 1.0407 -0.8413 30058TIP3 H255280 11.042 5.220 9.622 0.9900 -0.1362 -2.2673 30059TIP3 OH255281 3.659 8.346 5.767 -0.0227 0.9665 -0.4495 30059TIP3 H155282 3.616 8.370 5.685 0.9954 -0.8322 -1.5799 30059TIP3 H255283 3.591 8.297 5.815 -1.0309 3.0955 0.4183 30060TIP3 OH255284 5.450 1.453 1.653 0.4377 0.1453 -0.3509 30060TIP3 H155285 5.483 1.369 1.620 0.6697 0.2802 -0.4722 30060TIP3 H255286 5.497 1.468 1.735 -0.1099 -0.1703 0.0226 30061TIP3 OH255287 9.046 2.688 9.950 0.5394 -0.4871 -0.0272 30061TIP3 H155288 8.957 2.723 9.937 0.8120 0.5232 0.7554 30061TIP3 H255289 9.032 2.604 9.992 -0.0871 -0.8937 -0.9922 30062TIP3 OH255290 5.111 4.358 10.506 -0.2769 0.4851 0.1656 30062TIP3 H155291 5.175 4.396 10.446 0.6060 -1.0607 0.0707 30062TIP3 H255292 5.155 4.282 10.544 -1.6802 -0.0015 0.9193 30063TIP3 OH255293 11.546 9.391 14.031 -0.2565 -0.2565 0.1125 30063TIP3 H155294 11.481 9.360 13.968 -0.6286 0.4179 0.1460 30063TIP3 H255295 11.572 9.477 13.997 2.8168 -1.6730 -1.5252 30064TIP3 OH255296 6.104 5.562 13.845 0.5044 0.1444 -0.4634 30064TIP3 H155297 6.018 5.526 13.825 0.4025 -0.1817 0.4947 30064TIP3 H255298 6.152 5.558 13.763 -0.8057 1.5301 -1.3530 30065TIP3 OH255299 8.853 8.049 2.126 -0.0095 -0.4099 0.7230 30065TIP3 H155300 8.804 7.977 2.165 -2.4268 -0.0258 -1.3686 30065TIP3 H255301 8.802 8.127 2.148 1.2708 0.4135 0.9117 30066TIP3 OH255302 4.274 2.694 0.291 0.7531 0.3543 0.3254 30066TIP3 H155303 4.254 2.652 0.374 0.5014 -0.1783 0.0055 30066TIP3 H255304 4.233 2.637 0.225 -0.9763 1.9110 -0.0424 30067TIP3 OH255305 0.009 4.823 9.464 -0.2179 -0.1528 0.6998 30067TIP3 H155306 12.224 4.803 9.383 -0.4220 1.4124 0.4092 30067TIP3 H255307 12.258 4.744 9.518 0.2552 -1.3625 -0.8986 30068TIP3 OH255308 11.572 4.074 12.567 0.0702 0.3285 -0.3944 30068TIP3 H155309 11.535 4.161 12.551 0.8307 0.4043 -1.8473 30068TIP3 H255310 11.501 4.026 12.610 -0.6163 1.4235 -0.2646 30069TIP3 OH255311 2.661 0.701 14.105 -0.7104 0.0858 0.0469 30069TIP3 H155312 2.673 0.643 14.029 -0.6830 -0.1029 0.1955 30069TIP3 H255313 2.714 0.779 14.084 1.2173 -0.9321 0.9046 30070TIP3 OH255314 4.374 10.985 9.675 0.5169 -0.3804 -0.4682 30070TIP3 H155315 4.377 10.906 9.620 -0.1229 -0.5657 -0.2429 30070TIP3 H255316 4.281 11.006 9.682 0.5703 -0.4572 0.6688 30071TIP3 OH255317 7.625 3.969 13.442 0.3688 0.1178 0.1442 30071TIP3 H155318 7.670 4.053 13.441 1.0144 -0.2259 -0.6412 30071TIP3 H255319 7.693 3.905 13.462 0.1175 -0.3375 -0.4202 30072TIP3 OH255320 11.909 5.660 5.423 0.3400 -0.3329 -0.3418 30072TIP3 H155321 11.944 5.749 5.408 0.7210 -0.5744 -0.9668 30072TIP3 H255322 11.973 5.619 5.481 0.4251 -0.3594 -0.4548 30073TIP3 OH255323 0.414 5.596 11.393 -0.4934 -0.1036 -0.1287 30073TIP3 H155324 0.485 5.555 11.442 -1.3849 -0.5058 0.8522 30073TIP3 H255325 0.452 5.616 11.307 1.0168 0.4009 0.6343 30074TIP3 OH255326 12.218 3.985 4.330 1.1080 0.9461 0.2326 30074TIP3 H155327 12.182 4.074 4.324 0.4963 0.6597 -0.3709 30074TIP3 H255328 12.174 3.947 4.407 0.5755 0.8079 -0.1366 30075TIP3 OH255329 5.913 6.267 11.549 0.3057 0.1938 0.1471 30075TIP3 H155330 5.855 6.331 11.592 0.9320 -0.1266 1.5441 30075TIP3 H255331 5.948 6.215 11.622 1.4655 -0.3463 -0.7747 30076TIP3 OH255332 11.454 0.269 0.025 0.6513 0.3352 0.0052 30076TIP3 H155333 11.493 0.231 0.104 1.1066 0.1828 -0.2904 30076TIP3 H255334 11.516 0.337 14.232 -0.5908 1.9652 1.0631 30077TIP3 OH255335 10.429 6.237 0.646 -0.1419 -0.6068 -0.0305 30077TIP3 H155336 10.425 6.170 0.715 -1.0753 -0.2867 0.2451 30077TIP3 H255337 10.522 6.254 0.634 0.0737 1.4711 3.2849 30078TIP3 OH255338 5.470 10.787 13.682 0.0008 -0.3836 0.2960 30078TIP3 H155339 5.554 10.812 13.644 0.0012 0.2433 0.7098 30078TIP3 H255340 5.483 10.697 13.712 0.5514 -0.2602 0.4309 30079TIP3 OH255341 3.732 3.434 3.806 0.1495 0.3125 -0.3010 30079TIP3 H155342 3.770 3.490 3.874 0.2423 1.7033 -1.4585 30079TIP3 H255343 3.722 3.492 3.730 1.4002 -1.5327 -1.9578 30080TIP3 OH255344 9.273 7.854 2.958 0.0756 0.2780 -0.5226 30080TIP3 H155345 9.318 7.925 3.004 -1.8487 1.8059 -0.8627 30080TIP3 H255346 9.250 7.892 2.873 -1.7720 -0.4184 -0.3662 30081TIP3 OH255347 9.464 7.437 1.426 0.2743 0.3367 0.1471 30081TIP3 H155348 9.442 7.486 1.506 1.3688 -1.8353 1.8821 30081TIP3 H255349 9.410 7.358 1.431 0.5522 0.0500 -1.1528 30082TIP3 OH255350 12.217 10.004 4.964 -0.5866 -0.0690 0.2387 30082TIP3 H155351 0.026 9.940 4.949 0.1858 0.6438 0.6948 30082TIP3 H255352 12.138 9.951 4.972 -0.4192 -0.7709 -2.0707 30083TIP3 OH255353 0.937 2.577 13.965 -0.0714 -0.2646 -0.0972 30083TIP3 H155354 0.935 2.485 13.992 -1.2430 -0.7799 -1.8145 30083TIP3 H255355 0.867 2.586 13.901 0.7797 1.5583 -0.8745 30084TIP3 OH255356 3.642 5.631 4.754 0.0885 -0.4728 0.3654 30084TIP3 H155357 3.712 5.635 4.818 0.8023 -0.8760 -0.3744 30084TIP3 H255358 3.617 5.539 4.751 -0.5133 -0.3280 0.6541 30085TIP3 OH255359 11.607 2.283 12.207 -0.0807 -0.1652 0.4044 30085TIP3 H155360 11.521 2.242 12.219 -1.1335 1.6871 -0.2901 30085TIP3 H255361 11.593 2.346 12.136 1.2938 1.6282 1.6288 30086TIP3 OH255362 9.390 12.212 1.064 -0.2999 -0.1416 -0.6299 30086TIP3 H155363 9.378 12.117 1.067 1.1589 -0.3238 0.6744 30086TIP3 H255364 9.484 12.225 1.079 -0.5105 1.5242 -0.5598 30087TIP3 OH255365 1.307 0.552 9.697 0.7069 0.3252 -0.1134 30087TIP3 H155366 1.318 0.465 9.734 -0.9746 0.3207 0.4760 30087TIP3 H255367 1.379 0.604 9.734 1.3268 -0.6317 0.0478 30088TIP3 OH255368 2.690 8.545 4.261 0.1667 -0.3013 0.4079 30088TIP3 H155369 2.600 8.542 4.229 -0.0490 0.7821 0.8605 30088TIP3 H255370 2.701 8.634 4.292 0.7663 -0.9600 2.1939 30089TIP3 OH255371 11.453 10.249 12.032 -0.0702 -0.3369 0.1864 30089TIP3 H155372 11.502 10.170 12.009 0.8330 0.2925 -0.1014 30089TIP3 H255373 11.362 10.219 12.042 0.4528 -1.6295 1.3017 30090TIP3 OH255374 4.770 8.527 10.260 -0.5245 -0.2043 0.7008 30090TIP3 H155375 4.845 8.581 10.235 -1.3095 0.4950 -0.2138 30090TIP3 H255376 4.694 8.580 10.236 -1.3641 -2.2354 -1.4932 30091TIP3 OH255377 10.834 1.569 2.683 -0.2092 0.4517 -0.2016 30091TIP3 H155378 10.752 1.561 2.635 0.3757 -1.0125 -1.0209 30091TIP3 H255379 10.898 1.522 2.629 0.9464 0.6967 0.9160 30092TIP3 OH255380 6.566 3.287 11.057 -0.5838 0.0583 -0.2171 30092TIP3 H155381 6.555 3.268 11.150 -2.4959 1.6469 -0.0542 30092TIP3 H255382 6.627 3.220 11.026 1.7434 0.6804 2.5753 30093TIP3 OH255383 2.683 2.984 1.281 -0.1637 -0.2569 0.4201 30093TIP3 H155384 2.628 2.923 1.231 1.1672 -0.0771 -1.3660 30093TIP3 H255385 2.701 2.937 1.363 0.2610 -2.0242 -0.6190 30094TIP3 OH255386 12.156 10.313 13.310 0.0625 -0.2445 0.0472 30094TIP3 H155387 12.152 10.322 13.215 -3.2269 -0.4398 0.0358 30094TIP3 H255388 12.068 10.338 13.340 1.2330 0.5963 3.1326 30095TIP3 OH255389 10.088 11.262 12.558 -0.0975 -0.5785 -0.0322 30095TIP3 H155390 10.091 11.183 12.503 -1.6446 0.9170 -2.4592 30095TIP3 H255391 10.145 11.324 12.514 -2.0924 0.9674 -0.6038 30096TIP3 OH255392 1.556 3.000 1.613 0.1671 0.2147 -0.3184 30096TIP3 H155393 1.580 2.919 1.569 -2.0890 -0.5077 -0.3238 30096TIP3 H255394 1.607 3.068 1.567 1.3434 -1.0397 -0.9521 30097TIP3 OH255395 4.066 10.714 8.733 0.6389 0.0992 0.1888 30097TIP3 H155396 4.004 10.642 8.726 1.3542 -0.5603 0.5554 30097TIP3 H255397 4.014 10.792 8.716 -0.2086 -0.4742 0.1113 30098TIP3 OH255398 3.002 11.598 8.910 -0.8608 0.8645 0.5507 30098TIP3 H155399 3.063 11.526 8.924 -0.2328 1.2424 -0.1171 30098TIP3 H255400 2.999 11.644 8.994 0.5652 1.4095 0.3446 30099TIP3 OH255401 5.721 5.405 11.861 -0.3227 -1.0861 0.1519 30099TIP3 H155402 5.744 5.342 11.929 0.6893 -2.1644 -1.1201 30099TIP3 H255403 5.749 5.363 11.779 0.3287 0.9791 -0.7545 30100TIP3 OH255404 7.028 8.631 12.468 -0.2907 0.1855 -0.5304 30100TIP3 H155405 6.984 8.604 12.387 0.8968 -2.1292 -0.4783 30100TIP3 H255406 7.045 8.549 12.514 -0.3810 1.4021 1.8045 30101TIP3 OH255407 11.306 6.111 1.508 -0.4026 0.8024 -0.7492 30101TIP3 H155408 11.294 6.017 1.522 -1.0839 1.2149 1.9953 30101TIP3 H255409 11.222 6.142 1.477 -0.9507 0.8266 0.6750 30102TIP3 OH255410 1.596 1.796 11.450 -0.2525 -0.2627 -0.8226 30102TIP3 H155411 1.576 1.760 11.364 0.4858 1.8773 -1.9787 30102TIP3 H255412 1.674 1.748 11.478 -1.1621 -1.7737 -0.7834 30103TIP3 OH255413 0.719 6.835 4.311 -0.3179 -0.2061 -0.1849 30103TIP3 H155414 0.657 6.871 4.248 0.1165 1.1767 0.1170 30103TIP3 H255415 0.805 6.858 4.275 -0.0468 -0.2456 0.4138 30104TIP3 OH255416 9.209 4.455 0.293 -0.1447 -0.2889 -0.1982 30104TIP3 H155417 9.198 4.390 0.363 -2.1026 -0.3033 -0.4525 30104TIP3 H255418 9.130 4.509 0.298 0.1740 0.3704 -1.7241 30105TIP3 OH255419 4.613 9.568 2.993 0.1836 0.1445 0.2113 30105TIP3 H155420 4.676 9.616 2.939 -0.3537 0.1400 -0.4346 30105TIP3 H255421 4.557 9.636 3.030 1.0386 0.2170 1.4271 30106TIP3 OH255422 0.955 11.273 3.215 -0.1887 -0.0458 -0.2880 30106TIP3 H155423 1.048 11.273 3.241 -0.3743 0.4744 0.4085 30106TIP3 H255424 0.956 11.300 3.123 0.3894 -0.6155 -0.4597 30107TIP3 OH255425 10.628 6.341 10.584 0.2024 0.3717 0.2234 30107TIP3 H155426 10.699 6.405 10.595 -0.6858 1.5078 -0.3879 30107TIP3 H255427 10.549 6.394 10.583 -0.5309 -0.7035 -0.8013 30108TIP3 OH255428 0.291 3.067 2.487 -0.1205 -0.2349 -0.3045 30108TIP3 H155429 0.342 3.116 2.552 2.1096 -0.9348 -1.4183 30108TIP3 H255430 0.276 3.128 2.416 0.8022 -0.5010 -0.7553 30109TIP3 OH255431 7.221 0.815 2.304 0.2835 0.2820 -0.4113 30109TIP3 H155432 7.262 0.758 2.369 -0.8612 -0.3336 -0.1947 30109TIP3 H255433 7.183 0.887 2.355 -2.6996 -1.4171 -0.0211 30110TIP3 OH255434 1.269 0.280 1.000 -0.5943 -0.1867 -0.0543 30110TIP3 H155435 1.364 0.275 1.008 -0.5371 -1.8475 -1.3517 30110TIP3 H255436 1.254 0.300 0.908 -1.5213 -2.5408 -0.4611 30111TIP3 OH255437 6.706 1.621 3.071 0.0997 0.3063 0.1551 30111TIP3 H155438 6.659 1.539 3.088 -1.0761 1.2358 1.6640 30111TIP3 H255439 6.685 1.676 3.146 1.5410 1.7066 -0.4299 30112TIP3 OH255440 5.015 10.242 1.245 0.0214 -0.3069 0.1699 30112TIP3 H155441 4.956 10.281 1.309 -0.2268 0.8832 -0.7514 30112TIP3 H255442 5.102 10.264 1.276 -0.1148 1.1853 -0.4234 30113TIP3 OH255443 7.789 11.415 2.120 -0.0915 -0.0004 0.4150 30113TIP3 H155444 7.876 11.437 2.088 0.3101 0.4131 1.7423 30113TIP3 H255445 7.773 11.327 2.086 0.6341 0.1092 -0.2369 30114TIP3 OH255446 7.582 2.413 13.840 0.4735 -0.2015 -1.1078 30114TIP3 H155447 7.583 2.507 13.822 0.0188 0.0199 -0.0446 30114TIP3 H255448 7.663 2.381 13.802 0.2706 0.4795 -2.1700 30115TIP3 OH255449 11.246 3.583 3.883 0.1904 0.3868 0.1489 30115TIP3 H155450 11.152 3.597 3.875 0.0867 0.7081 1.7076 30115TIP3 H255451 11.254 3.490 3.908 0.2558 0.4728 0.4518 30116TIP3 OH255452 8.667 3.444 4.286 0.3485 0.0710 -0.3713 30116TIP3 H155453 8.644 3.522 4.336 1.1006 -0.9813 1.7464 30116TIP3 H255454 8.666 3.473 4.195 -0.9751 2.1218 0.2153 30117TIP3 OH255455 2.001 9.797 3.353 -0.2998 0.0033 0.7422 30117TIP3 H155456 2.050 9.852 3.413 0.1322 0.3342 0.0920 30117TIP3 H255457 1.934 9.855 3.317 0.6721 0.3480 -0.5679 30118TIP3 OH255458 7.076 0.076 13.807 -0.3324 0.3507 -0.2786 30118TIP3 H155459 7.046 0.111 13.891 -1.2455 -1.6965 0.3154 30118TIP3 H255460 7.147 0.134 13.780 -0.1892 1.1971 1.7905 30119TIP3 OH255461 1.372 9.086 2.012 0.5004 -0.6096 0.0048 30119TIP3 H155462 1.292 9.042 2.040 0.5001 0.5136 1.9650 30119TIP3 H255463 1.434 9.072 2.085 1.2424 0.6268 -0.3564 30120TIP3 OH255464 9.701 10.287 10.110 -0.1336 -0.0271 -0.9476 30120TIP3 H155465 9.700 10.194 10.131 1.2628 0.2405 0.5115 30120TIP3 H255466 9.611 10.316 10.120 -0.3001 -0.9000 0.1992 30121TIP3 OH255467 9.557 7.342 4.518 0.5922 -0.3196 0.0612 30121TIP3 H155468 9.610 7.371 4.592 0.1001 -1.2338 0.7982 30121TIP3 H255469 9.495 7.280 4.556 -0.6894 0.3581 -0.8657 30122TIP3 OH255470 6.747 8.159 2.190 -0.3213 0.2439 -0.2419 30122TIP3 H155471 6.798 8.180 2.269 0.2185 0.8505 -0.7418 30122TIP3 H255472 6.748 8.240 2.139 0.4181 -0.5079 -1.4693 30123TIP3 OH255473 6.364 11.228 8.956 0.3206 0.5079 0.0453 30123TIP3 H155474 6.411 11.152 8.991 -0.1289 -0.2211 -0.8677 30123TIP3 H255475 6.272 11.201 8.958 -0.1946 2.1191 2.3403 30124TIP3 OH255476 11.965 8.511 10.823 0.6364 0.0665 0.5223 30124TIP3 H155477 11.909 8.476 10.892 -0.5163 -1.1337 -0.9348 30124TIP3 H255478 11.948 8.605 10.823 0.8962 0.1280 2.0408 30125TIP3 OH255479 11.712 1.725 4.329 -0.1922 0.0455 0.4161 30125TIP3 H155480 11.682 1.815 4.348 -1.5717 -0.0628 -0.9979 30125TIP3 H255481 11.797 1.736 4.287 -1.2380 0.8952 -1.6215 30126TIP3 OH255482 10.244 3.063 10.425 0.3710 -0.3612 -0.1533 30126TIP3 H155483 10.304 3.004 10.378 2.2191 0.6898 0.7770 30126TIP3 H255484 10.210 3.009 10.497 0.1552 -0.9948 -0.7221 30127TIP3 OH255485 10.132 4.436 9.632 -0.5130 -0.2676 0.1805 30127TIP3 H155486 10.150 4.443 9.539 0.9629 1.7687 0.5373 30127TIP3 H255487 10.048 4.481 9.644 -1.4963 -1.8953 -0.3213 30128TIP3 OH255488 10.716 9.330 1.943 -0.6482 0.6059 0.4664 30128TIP3 H155489 10.794 9.374 1.910 0.3476 -0.7091 0.9584 30128TIP3 H255490 10.651 9.341 1.874 -0.8613 3.7774 1.0417 30129TIP3 OH255491 5.872 5.758 11.922 0.3525 0.1882 0.4578 30129TIP3 H155492 5.837 5.670 11.906 1.3314 -0.4404 1.6556 30129TIP3 H255493 5.900 5.757 12.013 -0.8861 2.2106 0.9148 30130TIP3 OH255494 6.148 3.688 12.369 -0.0887 0.2157 0.1835 30130TIP3 H155495 6.155 3.636 12.449 -1.7510 -0.8255 -0.3009 30130TIP3 H255496 6.154 3.623 12.298 0.0587 0.9680 -0.5054 30131TIP3 OH255497 7.818 12.215 10.390 -0.5596 -0.0097 0.2025 30131TIP3 H155498 7.891 12.168 10.429 -1.4531 0.0346 2.0269 30131TIP3 H255499 7.848 0.045 10.385 0.2236 -0.3173 -0.9262 30132TIP3 OH255500 5.980 0.191 13.916 0.2104 -0.2739 -0.3865 30132TIP3 H155501 6.065 0.207 13.957 -0.0332 0.2694 -0.0766 30132TIP3 H255502 5.964 0.098 13.929 0.4251 -0.2327 0.2113 30133TIP3 OH255503 6.821 11.047 0.128 -0.0204 0.0503 -0.3081 30133TIP3 H155504 6.867 11.095 0.197 0.2063 1.0085 -1.0912 30133TIP3 H255505 6.882 10.979 0.101 0.5706 0.7075 -0.6749 30134TIP3 OH255506 3.380 2.341 5.267 -0.0127 -0.7753 -0.5378 30134TIP3 H155507 3.377 2.437 5.269 0.7842 -0.7365 -0.8379 30134TIP3 H255508 3.315 2.314 5.332 0.6705 -0.0150 0.4923 30135TIP3 OH255509 9.843 4.998 2.753 0.3932 -0.2804 -0.2017 30135TIP3 H155510 9.911 4.933 2.771 -0.2019 -1.1188 -0.9033 30135TIP3 H255511 9.779 4.952 2.699 -2.0614 -0.3206 2.4838 30136TIP3 OH255512 6.459 3.769 10.693 -0.3724 -0.4294 0.0145 30136TIP3 H155513 6.528 3.830 10.718 -2.4705 1.9202 0.3915 30136TIP3 H255514 6.505 3.685 10.681 3.0156 1.5694 -2.7028 30137TIP3 OH255515 7.892 0.958 0.847 0.2881 -0.1704 -0.0613 30137TIP3 H155516 7.902 1.034 0.904 2.6372 -0.8692 0.5442 30137TIP3 H255517 7.913 0.990 0.759 -1.2866 0.4168 -0.2691 30138TIP3 OH255518 8.100 3.640 11.067 -0.1741 -0.1846 -0.3043 30138TIP3 H155519 8.105 3.556 11.112 0.4954 -0.0810 -0.1745 30138TIP3 H255520 8.192 3.667 11.055 -0.2715 -0.6213 -2.5154 30139TIP3 OH255521 10.000 5.323 2.431 -0.1705 0.5951 0.0645 30139TIP3 H155522 9.937 5.306 2.501 -2.5206 -0.2546 -2.0862 30139TIP3 H255523 10.040 5.406 2.454 -1.1419 0.5475 2.1711 30140TIP3 OH255524 1.563 3.442 11.202 0.1359 0.2741 0.4864 30140TIP3 H155525 1.526 3.363 11.162 2.1480 -0.3072 -0.3621 30140TIP3 H255526 1.560 3.508 11.133 2.8148 -0.4823 -0.4628 30141TIP3 OH255527 9.125 9.905 4.066 -0.1163 -0.3041 -0.7965 30141TIP3 H155528 9.063 9.904 4.138 1.1221 -0.4487 0.2993 30141TIP3 H255529 9.131 9.997 4.040 -0.6539 -0.2688 -0.7949 30142TIP3 OH255530 10.672 10.287 13.594 -0.2211 -0.0025 0.1728 30142TIP3 H155531 10.594 10.233 13.611 1.0742 -1.9960 0.1603 30142TIP3 H255532 10.644 10.350 13.528 -1.7476 -0.8385 -0.0257 30143TIP3 OH255533 10.659 10.674 9.936 -0.0136 -0.1620 0.2422 30143TIP3 H155534 10.574 10.664 9.894 0.5204 -1.5511 -0.5803 30143TIP3 H255535 10.722 10.664 9.864 0.8618 0.6905 0.8571 30144TIP3 OH255536 2.505 2.630 13.543 -0.4201 0.1356 0.0192 30144TIP3 H155537 2.577 2.623 13.481 -1.4167 -2.2469 -0.9803 30144TIP3 H255538 2.536 2.583 13.621 -0.7410 -0.6219 -0.2982 30145TIP3 OH255539 2.226 1.714 11.360 -0.3401 0.2854 -0.1828 30145TIP3 H155540 2.242 1.629 11.318 2.4835 0.2324 0.7202 30145TIP3 H255541 2.251 1.778 11.294 -0.4388 0.3397 -0.1667 30146TIP3 OH255542 7.844 10.071 9.253 -0.4715 0.4246 -0.3288 30146TIP3 H155543 7.821 10.145 9.310 0.5531 0.4386 0.0996 30146TIP3 H255544 7.763 10.049 9.209 -0.7933 1.8559 -0.5203 30147TIP3 OH255545 9.031 10.952 10.796 0.0100 -0.6700 0.0059 30147TIP3 H155546 8.962 11.002 10.841 0.4195 0.3942 -0.5285 30147TIP3 H255547 9.110 10.971 10.846 -0.1614 -2.4352 1.0363 30148TIP3 OH255548 10.540 11.596 9.938 0.0137 0.8985 -0.1032 30148TIP3 H155549 10.497 11.511 9.943 0.7083 0.4465 -1.3172 30148TIP3 H255550 10.621 11.579 9.890 0.7434 2.0320 0.6823 30149TIP3 OH255551 8.315 1.309 13.955 0.0555 -0.0422 0.0872 30149TIP3 H155552 8.308 1.383 14.015 0.7981 0.6704 -0.6763 30149TIP3 H255553 8.347 1.347 13.874 1.2590 -1.3166 -0.0819 30150TIP3 OH255554 3.600 8.275 9.682 -0.1919 0.1614 -0.0779 30150TIP3 H155555 3.617 8.214 9.754 -1.8729 0.2237 0.4087 30150TIP3 H255556 3.626 8.360 9.717 0.6197 -0.0368 -0.1775 30151TIP3 OH255557 4.111 3.028 1.209 0.2571 -0.7080 -0.0441 30151TIP3 H155558 4.026 3.005 1.173 0.7844 -1.3553 -0.8925 30151TIP3 H255559 4.174 2.971 1.164 1.1244 -0.3822 0.7019 30152TIP3 OH255560 2.212 4.291 12.567 0.5771 -0.7323 0.4496 30152TIP3 H155561 2.164 4.223 12.614 -0.8430 1.2000 1.9696 30152TIP3 H255562 2.234 4.251 12.483 -1.8451 -2.4565 0.5208 30153TIP3 OH255563 3.445 11.614 1.056 -0.3776 0.0524 0.5047 30153TIP3 H155564 3.447 11.519 1.042 1.3792 0.1113 0.1288 30153TIP3 H255565 3.536 11.638 1.070 -0.8173 1.6727 0.8241 30154TIP3 OH255566 4.714 12.174 4.754 0.0799 1.0122 -0.0250 30154TIP3 H155567 4.738 12.238 4.687 -0.3783 2.6200 1.2704 30154TIP3 H255568 4.770 12.196 4.829 1.4128 -1.4695 -0.1750 30155TIP3 OH255569 3.077 5.661 12.087 -0.1402 0.2626 -0.7593 30155TIP3 H155570 2.999 5.611 12.063 0.8127 -0.5875 -2.2257 30155TIP3 H255571 3.121 5.678 12.004 2.0576 -0.6472 0.1560 30156TIP3 OH255572 10.896 0.930 4.370 0.0702 -0.1440 -0.6383 30156TIP3 H155573 10.900 0.934 4.274 -0.3189 -1.1299 -0.7055 30156TIP3 H255574 10.803 0.916 4.389 0.1370 0.1171 -0.1021 30157TIP3 OH255575 2.007 4.277 11.089 0.0849 -0.1588 0.0223 30157TIP3 H155576 2.023 4.371 11.093 0.7887 -0.2774 0.1320 30157TIP3 H255577 1.912 4.269 11.080 0.0816 0.5777 -0.6995 30158TIP3 OH255578 0.853 5.274 4.269 0.2341 0.2271 0.4229 30158TIP3 H155579 0.888 5.234 4.189 0.0134 0.8085 0.0283 30158TIP3 H255580 0.923 5.264 4.333 -0.2124 -1.7614 0.6594 30159TIP3 OH255581 6.273 9.324 2.142 1.1995 0.4839 0.5360 30159TIP3 H155582 6.334 9.284 2.081 0.0966 -1.7800 0.8201 30159TIP3 H255583 6.283 9.418 2.127 1.1452 0.0735 -2.9473 30160TIP3 OH255584 10.544 8.185 0.692 -0.8464 0.0469 -0.1966 30160TIP3 H155585 10.509 8.148 0.611 -0.6543 -0.7614 0.0826 30160TIP3 H255586 10.473 8.175 0.755 -0.2848 -1.2210 0.2653 30161TIP3 OH255587 8.780 3.357 12.529 0.0545 -0.0335 0.2694 30161TIP3 H155588 8.833 3.347 12.608 0.2901 -1.5679 -0.0649 30161TIP3 H255589 8.769 3.452 12.520 3.1139 0.3842 0.0763 30162TIP3 OH255590 3.774 7.123 13.143 0.2416 0.1766 0.5128 30162TIP3 H155591 3.780 7.183 13.217 0.8569 -0.4890 1.0159 30162TIP3 H255592 3.836 7.054 13.163 1.5616 0.7328 -1.3296 30163TIP3 OH255593 10.193 5.737 12.335 0.0743 0.2377 -0.6004 30163TIP3 H155594 10.243 5.773 12.262 1.1676 -0.7031 -0.3352 30163TIP3 H255595 10.121 5.689 12.293 -0.4931 1.3830 -0.9837 30164TIP3 OH255596 7.471 4.867 1.405 0.2428 0.0639 -0.2735 30164TIP3 H155597 7.444 4.776 1.390 0.4453 -0.2419 1.0556 30164TIP3 H255598 7.501 4.868 1.496 0.1052 1.5008 -0.2223 30165TIP3 OH255599 11.646 10.436 1.037 -0.2901 0.4734 -0.3332 30165TIP3 H155600 11.674 10.450 0.947 -0.6530 0.8996 -0.3855 30165TIP3 H255601 11.726 10.414 1.085 0.2177 2.1257 -0.3853 30166TIP3 OH255602 11.539 8.214 1.188 0.0520 0.1648 0.3188 30166TIP3 H155603 11.634 8.212 1.172 0.0333 -0.9978 0.2603 30166TIP3 H255604 11.530 8.194 1.281 -0.1529 -0.4762 0.1694 30167TIP3 OH255605 4.501 5.069 3.936 0.0073 -0.1654 -0.1184 30167TIP3 H155606 4.522 5.013 4.011 -0.3117 -0.5584 -0.3170 30167TIP3 H255607 4.427 5.122 3.966 -1.0977 -1.3672 -0.6346 30168TIP3 OH255608 4.374 12.250 2.224 0.3696 0.4564 -0.5909 30168TIP3 H155609 4.437 0.040 2.174 0.0266 1.0618 -0.4073 30168TIP3 H255610 4.357 12.172 2.170 0.5484 0.7556 -1.0784 30169TIP3 OH255611 7.843 3.491 1.908 -0.1357 -0.3952 0.2752 30169TIP3 H155612 7.929 3.506 1.870 -0.7538 0.1052 -0.9824 30169TIP3 H255613 7.838 3.397 1.921 0.7873 -0.3765 0.8313 30170TIP3 OH255614 2.755 5.520 9.868 0.6376 0.6065 0.1400 30170TIP3 H155615 2.690 5.451 9.877 0.6010 0.6552 0.2579 30170TIP3 H255616 2.781 5.518 9.776 -1.9743 2.7826 -0.7742 30171TIP3 OH255617 7.392 5.409 13.552 -0.1940 0.6535 0.2057 30171TIP3 H155618 7.468 5.364 13.517 -0.0865 0.2503 0.9220 30171TIP3 H255619 7.386 5.490 13.502 -1.3113 -0.8172 -2.1956 30172TIP3 OH255620 1.662 0.999 3.763 -0.2325 -0.2024 -0.0409 30172TIP3 H155621 1.577 1.043 3.755 1.4110 2.9411 -4.1937 30172TIP3 H255622 1.710 1.053 3.827 -0.1060 0.5351 -0.7408 30173TIP3 OH255623 10.862 7.201 0.766 0.0738 -0.3771 0.3317 30173TIP3 H155624 10.773 7.167 0.765 0.5582 -1.7867 -2.4353 30173TIP3 H255625 10.868 7.259 0.690 1.3390 0.2841 0.8884 30174TIP3 OH255626 0.718 4.387 4.514 0.0542 -0.5596 -0.0293 30174TIP3 H155627 0.643 4.445 4.508 -0.5574 -1.3579 -0.3474 30174TIP3 H255628 0.682 4.304 4.544 0.8892 -0.8140 0.3070 30175TIP3 OH255629 8.935 2.852 4.563 -0.2035 -0.3499 0.7173 30175TIP3 H155630 8.869 2.919 4.579 0.0609 0.5687 -1.6064 30175TIP3 H255631 9.015 2.888 4.601 0.1597 1.2174 -1.3548 30176TIP3 OH255632 6.849 9.271 1.239 0.2545 -0.2900 -0.3142 30176TIP3 H155633 6.807 9.352 1.268 3.4671 0.6288 2.3132 30176TIP3 H255634 6.901 9.297 1.163 1.0112 0.0685 0.3161 30177TIP3 OH255635 12.131 7.633 0.373 0.3312 0.0039 0.1270 30177TIP3 H155636 12.064 7.693 0.406 -0.3270 -1.1657 1.0002 30177TIP3 H255637 12.198 7.632 0.441 0.5522 0.1062 -0.0920 30178TIP3 OH255638 6.720 0.667 11.391 -0.0518 -0.4138 0.1793 30178TIP3 H155639 6.652 0.611 11.354 -0.2366 0.4215 -0.8023 30178TIP3 H255640 6.675 0.721 11.455 -0.4163 0.4155 -0.7541 30179TIP3 OH255641 8.846 8.018 13.458 0.2193 -0.1265 0.4740 30179TIP3 H155642 8.798 8.049 13.534 0.6101 1.3217 0.1659 30179TIP3 H255643 8.884 7.934 13.486 0.1990 0.2827 1.8048 30180TIP3 OH255644 1.158 9.342 13.261 0.4861 -0.4772 -0.0654 30180TIP3 H155645 1.118 9.426 13.280 -0.3398 -0.7484 -0.5678 30180TIP3 H255646 1.097 9.298 13.202 0.9787 -1.3638 0.0545 30181TIP3 OH255647 9.979 11.918 0.577 0.4080 -0.3199 -0.3953 30181TIP3 H155648 10.073 11.931 0.586 0.7167 -1.3895 -1.7045 30181TIP3 H255649 9.971 11.843 0.517 -1.2720 0.7528 -1.6004 30182TIP3 OH255650 5.175 0.264 3.466 -0.3452 -0.3871 -0.4223 30182TIP3 H155651 5.188 0.353 3.497 -0.5797 -0.5639 0.1938 30182TIP3 H255652 5.259 0.240 3.425 -0.0743 -0.1101 -0.0311 30183TIP3 OH255653 11.846 4.574 1.210 -0.0194 -0.1997 0.0031 30183TIP3 H155654 11.822 4.483 1.228 1.1180 -0.6849 -0.7876 30183TIP3 H255655 11.791 4.599 1.136 -0.9474 0.0617 0.7584 30184TIP3 OH255656 0.782 9.224 8.733 0.1835 -0.5886 0.3876 30184TIP3 H155657 0.818 9.137 8.752 1.4025 -0.5400 -1.4009 30184TIP3 H255658 0.711 9.207 8.671 -1.8051 -0.5227 2.5264 30185TIP3 OH255659 2.751 8.650 1.800 0.4177 0.1433 0.0792 30185TIP3 H155660 2.733 8.693 1.716 1.5813 -0.5108 -0.5253 30185TIP3 H255661 2.678 8.677 1.856 -1.0003 -0.2741 -1.4599 30186TIP3 OH255662 5.269 6.327 0.503 0.2270 -0.3961 0.0241 30186TIP3 H155663 5.204 6.325 0.433 0.9430 -0.5093 -0.6451 30186TIP3 H255664 5.347 6.286 0.466 0.6985 -0.2402 0.8053 30187TIP3 OH255665 4.813 4.269 11.857 -0.5956 -0.0260 -0.0601 30187TIP3 H155666 4.774 4.248 11.942 1.0245 -0.8701 0.5170 30187TIP3 H255667 4.779 4.202 11.798 0.0160 -0.8360 0.4675 30188TIP3 OH255668 7.189 4.781 2.397 -0.1580 0.1854 0.1981 30188TIP3 H155669 7.269 4.774 2.450 0.5715 0.5078 -0.8273 30188TIP3 H255670 7.204 4.859 2.343 -1.0917 0.1299 -0.1412 30189TIP3 OH255671 6.040 1.149 4.268 0.8849 0.1993 -0.0603 30189TIP3 H155672 6.014 1.070 4.315 -0.3470 0.1454 -0.7809 30189TIP3 H255673 6.112 1.121 4.211 0.5375 -0.3733 -0.2242 30190TIP3 OH255674 9.118 2.940 2.879 -0.5398 -0.2028 -0.0342 30190TIP3 H155675 9.142 3.030 2.897 -1.3051 0.2023 -0.9518 30190TIP3 H255676 9.075 2.943 2.794 0.5023 -1.6171 -0.6540 30191TIP3 OH255677 2.067 7.326 10.272 0.0325 0.1531 0.0683 30191TIP3 H155678 2.066 7.266 10.346 -1.8147 -1.2297 -0.9845 30191TIP3 H255679 2.020 7.403 10.303 -0.5578 -0.3379 0.4109 30192TIP3 OH255680 12.238 1.984 1.883 0.7327 0.2142 0.4545 30192TIP3 H155681 12.183 1.921 1.931 3.5422 -2.3194 0.6352 30192TIP3 H255682 0.007 2.044 1.951 -1.5236 1.5636 0.3792 30193TIP3 OH255683 8.160 1.571 2.568 -0.5687 -0.7899 -0.1278 30193TIP3 H155684 8.196 1.493 2.611 1.0294 0.1938 0.4249 30193TIP3 H255685 8.069 1.549 2.551 -0.7592 -1.9445 2.0502 30194TIP3 OH255686 0.874 8.108 9.107 0.2888 -0.2598 0.3266 30194TIP3 H155687 0.934 8.175 9.140 1.0481 -1.4902 1.5883 30194TIP3 H255688 0.931 8.037 9.077 -0.4938 -1.0019 0.5327 30195TIP3 OH255689 6.924 10.159 0.644 0.4247 -0.2192 0.5558 30195TIP3 H155690 6.851 10.217 0.624 0.2949 0.2582 2.2353 30195TIP3 H255691 7.001 10.203 0.608 -0.0736 -0.7734 -1.3075 30196TIP3 OH255692 12.019 1.753 10.217 0.2577 0.4667 0.8003 30196TIP3 H155693 12.081 1.826 10.216 -0.0608 0.7433 0.1338 30196TIP3 H255694 12.073 1.676 10.197 0.4940 0.6150 0.8610 30197TIP3 OH255695 0.958 3.369 0.225 -0.4643 -0.4715 0.1712 30197TIP3 H155696 0.914 3.427 0.163 -1.1929 0.6373 1.6520 30197TIP3 H255697 0.961 3.419 0.307 0.0825 -2.0256 1.1538 30198TIP3 OH255698 9.504 7.808 1.719 -0.8058 0.1468 -0.6564 30198TIP3 H155699 9.456 7.775 1.794 0.1387 -0.1855 -0.1748 30198TIP3 H255700 9.530 7.897 1.744 -1.1537 0.3238 -0.9112 30199TIP3 OH255701 0.333 6.062 9.789 -0.2833 0.4466 0.3411 30199TIP3 H155702 0.403 6.126 9.803 -0.6308 1.3305 -1.5721 30199TIP3 H255703 0.268 6.082 9.856 -0.5116 2.3498 -0.3848 30200TIP3 OH255704 0.750 7.930 4.872 0.2651 0.3278 0.1264 30200TIP3 H155705 0.754 7.887 4.957 0.9105 2.9488 1.5394 30200TIP3 H255706 0.825 7.990 4.873 0.5531 0.1068 -2.5092 30201TIP3 OH255707 11.385 1.294 2.133 -0.5955 0.5277 -0.0392 30201TIP3 H155708 11.373 1.229 2.063 1.6296 0.7483 -0.7270 30201TIP3 H255709 11.387 1.243 2.213 -0.9088 -0.0083 -0.3653 30202TIP3 OH255710 3.371 3.619 11.515 0.1801 0.1090 -0.6546 30202TIP3 H155711 3.347 3.704 11.477 0.2881 -0.0732 -1.1354 30202TIP3 H255712 3.290 3.568 11.514 0.4579 -0.3485 -1.8603 30203TIP3 OH255713 11.716 1.040 3.578 -0.7407 0.4862 0.3690 30203TIP3 H155714 11.672 0.964 3.540 -0.3307 0.7407 -0.6690 30203TIP3 H255715 11.810 1.021 3.569 -0.6307 1.2372 -0.1864 30204TIP3 OH255716 7.071 8.688 14.087 0.2905 0.7830 0.0035 30204TIP3 H155717 7.142 8.750 14.072 0.5834 0.1571 -1.3031 30204TIP3 H255718 7.115 8.603 14.093 -0.0965 0.6726 1.8490 30205TIP3 OH255719 10.967 8.019 11.783 -0.2461 0.0464 0.3951 30205TIP3 H155720 10.972 8.050 11.874 2.5289 1.3879 -0.1119 30205TIP3 H255721 10.992 7.927 11.788 -0.9818 -0.1288 1.0738 30206TIP3 OH255722 5.669 2.238 4.080 -0.1992 0.2131 -0.6561 30206TIP3 H155723 5.699 2.173 4.016 1.1051 1.7577 -1.7003 30206TIP3 H255724 5.583 2.206 4.107 -1.2708 -0.0965 -3.9021 30207TIP3 OH255725 5.978 0.561 4.120 0.6957 0.1221 0.0868 30207TIP3 H155726 6.018 0.476 4.100 2.0388 0.6356 0.4611 30207TIP3 H255727 5.923 0.544 4.197 0.9598 -0.4070 0.1635 30208TIP3 OH255728 0.104 0.046 2.382 -0.7533 0.0944 -1.0462 30208TIP3 H155729 0.053 0.108 2.435 0.5593 0.9707 -0.7768 30208TIP3 H255730 0.068 0.055 2.294 -1.6379 0.0641 -0.6989 30209TIP3 OH255731 6.677 8.842 2.899 -0.0461 -0.2415 -0.6126 30209TIP3 H155732 6.750 8.904 2.903 -0.7360 0.5245 0.8295 30209TIP3 H255733 6.608 8.889 2.852 -0.6334 0.2028 0.6396 30210TIP3 OH255734 12.242 8.652 12.492 0.1137 -0.3636 0.8284 30210TIP3 H155735 0.026 8.612 12.417 -0.4531 0.2446 0.1426 30210TIP3 H255736 12.201 8.730 12.455 -0.2765 -0.1237 1.7623 30211TIP3 OH255737 7.797 1.767 12.437 -0.2040 -0.5079 -0.3266 30211TIP3 H155738 7.887 1.743 12.414 0.4850 -1.9664 3.1660 30211TIP3 H255739 7.804 1.856 12.470 0.9086 -1.7713 3.4027 30212TIP3 OH255740 10.422 4.628 12.114 0.1499 0.5299 -0.1316 30212TIP3 H155741 10.432 4.685 12.190 0.4724 0.2898 0.0087 30212TIP3 H255742 10.503 4.639 12.065 0.4388 -0.1977 0.1666 30213TIP3 OH255743 11.935 1.430 9.455 0.1924 -0.3501 0.1314 30213TIP3 H155744 11.938 1.505 9.394 1.2289 -1.4364 -1.2334 30213TIP3 H255745 11.843 1.422 9.479 -0.5003 -0.6596 -2.3519 30214TIP3 OH255746 5.004 7.963 0.461 -0.2228 -0.4650 -0.0302 30214TIP3 H155747 5.058 8.041 0.449 0.8660 -0.8736 1.7448 30214TIP3 H255748 5.067 7.894 0.482 -1.3455 -1.2375 0.9277 30215TIP3 OH255749 1.499 3.738 3.578 -0.9998 -0.3956 -0.0355 30215TIP3 H155750 1.420 3.791 3.569 -0.8307 -0.2782 -0.9910 30215TIP3 H255751 1.570 3.802 3.577 -0.9172 -0.3595 2.3345 30216TIP3 OH255752 10.648 5.932 1.618 0.0111 0.0130 0.6647 30216TIP3 H155753 10.663 5.961 1.528 2.7961 -1.0037 0.7329 30216TIP3 H255754 10.566 5.974 1.643 0.0904 1.7578 -1.7249 30217TIP3 OH255755 7.117 10.571 12.283 0.2907 0.3787 -0.1617 30217TIP3 H155756 7.101 10.622 12.204 -1.1739 -1.0095 -0.8341 30217TIP3 H255757 7.159 10.632 12.344 -0.5979 2.1086 -1.2049 30218TIP3 OH255758 11.705 6.365 2.165 0.3418 0.2882 0.1625 30218TIP3 H155759 11.737 6.406 2.245 1.0361 -0.1464 0.1238 30218TIP3 H255760 11.785 6.337 2.119 -0.0958 -1.0442 0.1654 30219TIP3 OH255761 7.351 3.262 2.518 -0.3205 -0.7596 -0.1915 30219TIP3 H155762 7.286 3.221 2.461 1.3216 -1.4630 -1.6615 30219TIP3 H255763 7.432 3.263 2.466 1.0480 -0.5729 1.8045 30220TIP3 OH255764 1.712 7.671 4.369 0.2273 -0.3045 -0.1781 30220TIP3 H155765 1.633 7.669 4.423 0.6566 2.4560 0.7060 30220TIP3 H255766 1.775 7.617 4.416 -0.5172 -0.9019 0.1545 30221TIP3 OH255767 10.445 6.684 11.612 -0.2099 -0.0179 -0.1964 30221TIP3 H155768 10.436 6.662 11.519 0.6952 0.3758 -0.3872 30221TIP3 H255769 10.492 6.610 11.649 0.9561 0.6020 -0.4089 30222TIP3 OH255770 4.988 3.657 10.688 0.4010 -0.9138 -0.1804 30222TIP3 H155771 4.947 3.626 10.607 -0.9039 -0.4010 0.2478 30222TIP3 H255772 4.932 3.730 10.716 1.6411 -0.1803 0.4407 30223TIP3 OH255773 0.250 0.973 10.424 0.0470 0.1865 -0.5115 30223TIP3 H155774 0.258 0.880 10.404 0.8620 -0.0210 0.6417 30223TIP3 H255775 0.156 0.992 10.415 -0.4297 -1.2005 1.0309 30224TIP3 OH255776 8.494 10.748 11.157 -0.1168 -0.3881 0.0534 30224TIP3 H155777 8.587 10.731 11.172 0.3680 2.1827 0.4420 30224TIP3 H255778 8.463 10.786 11.240 -1.2366 -0.2013 -0.4322 30225TIP3 OH255779 2.283 5.426 10.852 0.1606 0.0802 0.4482 30225TIP3 H155780 2.233 5.365 10.797 0.3867 0.3890 -0.1151 30225TIP3 H255781 2.235 5.509 10.846 0.0156 0.0376 0.9735 30226TIP3 OH255782 2.326 1.492 13.811 -0.4990 -0.1569 0.2299 30226TIP3 H155783 2.340 1.417 13.752 -0.4204 0.2327 -0.2536 30226TIP3 H255784 2.233 1.490 13.831 -0.3754 -0.7959 0.7835 30227TIP3 OH255785 12.046 8.773 10.320 -0.6369 0.7966 -0.4228 30227TIP3 H155786 12.047 8.866 10.301 -1.7797 1.0702 0.7091 30227TIP3 H255787 11.980 8.737 10.261 -0.5619 0.7894 -0.5024 30228TIP3 OH255788 11.666 0.093 9.991 0.1595 -0.5838 0.5648 30228TIP3 H155789 11.703 0.158 10.051 0.8922 0.8096 -1.3036 30228TIP3 H255790 11.740 0.036 9.969 -0.2929 -1.5945 1.5470 30229TIP3 OH255791 4.607 5.478 11.997 -0.1649 -0.0233 -0.2080 30229TIP3 H155792 4.618 5.397 11.948 -0.5830 -1.8509 2.5145 30229TIP3 H255793 4.534 5.522 11.954 -1.5984 -2.3242 -0.2950 30230TIP3 OH255794 11.860 2.550 0.905 -0.2055 -0.3249 -0.3899 30230TIP3 H155795 11.814 2.633 0.919 -2.3397 -1.2240 -1.5995 30230TIP3 H255796 11.941 2.574 0.861 0.3277 1.2866 1.3434 30231TIP3 OH255797 6.112 8.476 13.590 0.3919 0.8174 -0.1951 30231TIP3 H155798 6.120 8.555 13.644 1.4821 1.2040 -0.8665 30231TIP3 H255799 6.042 8.496 13.529 -1.2487 0.1543 1.3852 30232TIP3 OH255800 0.490 1.238 9.652 0.3300 0.6466 0.0959 30232TIP3 H155801 0.439 1.302 9.702 1.3936 1.6125 -0.0137 30232TIP3 H255802 0.441 1.225 9.571 -0.8994 -0.1831 0.9433 30233TIP3 OH255803 0.955 10.157 12.803 0.2441 -0.4738 -0.4409 30233TIP3 H155804 0.960 10.150 12.708 0.2232 0.2951 -0.5038 30233TIP3 H255805 0.896 10.086 12.830 0.8295 -1.1568 -0.9255 30234TIP3 OH255806 5.868 12.214 1.709 -0.2620 0.0623 0.0673 30234TIP3 H155807 5.785 12.166 1.700 -0.6837 0.7094 0.4136 30234TIP3 H255808 5.934 12.146 1.723 -0.8334 -0.4226 0.4351 30235TIP3 OH255809 1.988 4.520 2.327 0.1421 -0.0587 -0.7070 30235TIP3 H155810 2.038 4.563 2.396 1.9434 -2.0503 -0.6370 30235TIP3 H255811 1.897 4.530 2.353 0.6817 0.8906 0.9388 30236TIP3 OH255812 0.257 4.264 12.334 -0.3467 -0.7694 -0.4559 30236TIP3 H155813 0.170 4.229 12.353 0.1403 -3.3280 -2.3406 30236TIP3 H255814 0.246 4.315 12.254 -0.2559 -0.3978 -0.2322 30237TIP3 OH255815 0.532 3.401 11.723 -0.5795 0.1775 -0.1687 30237TIP3 H155816 0.474 3.453 11.779 0.9004 0.8048 0.8274 30237TIP3 H255817 0.609 3.384 11.777 -0.1495 -1.3122 -1.1913 30238TIP3 OH255818 0.320 2.756 0.038 0.1996 -0.5612 0.2413 30238TIP3 H155819 0.391 2.712 0.084 0.8564 -0.3203 -0.5226 30238TIP3 H255820 0.242 2.734 0.088 0.3176 -3.4490 -0.6771 30239TIP3 OH255821 10.558 7.930 12.427 0.5674 0.4062 -0.1135 30239TIP3 H155822 10.619 8.003 12.421 -0.1816 1.1102 0.4169 30239TIP3 H255823 10.572 7.879 12.348 1.7851 0.5847 -0.0279 30240TIP3 OH255824 11.123 5.882 4.752 0.0052 0.2124 -0.3159 30240TIP3 H155825 11.202 5.829 4.743 -0.2882 -0.6123 1.5226 30240TIP3 H255826 11.067 5.832 4.812 -1.9510 0.7448 -1.6000 30241TIP3 OH255827 10.125 10.502 9.528 -0.1152 0.1299 -0.2633 30241TIP3 H155828 10.211 10.459 9.538 0.0501 0.4062 -0.4852 30241TIP3 H255829 10.089 10.462 9.449 -1.3380 -1.9087 1.2154 30242TIP3 OH255830 10.138 2.913 9.828 0.0828 -0.3215 0.2326 30242TIP3 H155831 10.215 2.932 9.883 -0.4747 2.3607 0.2147 30242TIP3 H255832 10.174 2.865 9.753 1.8710 1.1753 0.0345 30243TIP3 OH255833 9.591 7.601 13.212 -1.1994 0.0416 0.8613 30243TIP3 H155834 9.616 7.576 13.301 -1.9619 -0.3941 0.9579 30243TIP3 H255835 9.568 7.518 13.170 -0.7882 0.2411 0.2376 30244TIP3 OH255836 9.390 2.959 0.832 0.1771 0.7640 -0.7883 30244TIP3 H155837 9.436 3.043 0.834 1.0298 0.3312 -1.5664 30244TIP3 H255838 9.312 2.975 0.779 1.0737 0.7174 -2.1605 30245TIP3 OH255839 10.521 7.065 13.776 -0.3659 -0.7379 0.8947 30245TIP3 H155840 10.605 7.039 13.814 -0.2331 -1.0158 0.4295 30245TIP3 H255841 10.470 6.984 13.773 0.2570 -1.1293 -1.1000 30246TIP3 OH255842 7.793 7.460 13.649 -0.2167 -0.0079 0.0972 30246TIP3 H155843 7.705 7.423 13.647 -0.9300 1.6724 -0.3484 30246TIP3 H255844 7.788 7.530 13.714 0.2319 1.4411 -1.3873 30247TIP3 OH255845 4.214 1.817 9.287 0.1086 -0.3180 0.4418 30247TIP3 H155846 4.290 1.834 9.231 0.5070 -0.5415 0.9095 30247TIP3 H255847 4.248 1.822 9.377 -0.2021 -1.4836 0.6413 30248TIP3 OH255848 2.146 11.462 4.818 0.3791 -0.8330 -0.2864 30248TIP3 H155849 2.096 11.397 4.869 -1.3108 -2.1795 -3.4078 30248TIP3 H255850 2.088 11.538 4.815 -0.8894 -1.7943 -2.4807 30249TIP3 OH255851 6.021 5.332 10.481 0.4016 0.1221 0.3360 30249TIP3 H155852 6.058 5.346 10.393 -1.6687 -0.1483 -0.6402 30249TIP3 H255853 6.087 5.280 10.527 1.5466 0.2821 -1.0535 30250TIP3 OH255854 1.906 2.020 3.744 -0.2084 -0.3216 0.0849 30250TIP3 H155855 1.920 1.926 3.737 -1.2223 -0.5123 0.4616 30250TIP3 H255856 1.828 2.038 3.692 0.0543 0.3372 -0.0999 30251TIP3 OH255857 5.695 8.907 12.725 -0.1744 0.0450 -0.2551 30251TIP3 H155858 5.627 8.897 12.792 0.5815 0.0342 0.5268 30251TIP3 H255859 5.746 8.983 12.754 1.4297 -1.1910 0.3269 30252TIP3 OH255860 9.156 11.326 1.118 -0.1314 -0.4397 -0.0109 30252TIP3 H155861 9.209 11.264 1.169 2.5237 1.1679 -0.5879 30252TIP3 H255862 9.152 11.286 1.031 1.7727 0.1802 -0.4477 30253TIP3 OH255863 8.912 10.469 11.674 -0.3753 -0.4079 -0.2463 30253TIP3 H155864 8.910 10.406 11.746 2.4283 -1.9742 -1.3759 30253TIP3 H255865 8.996 10.514 11.684 0.5744 -1.3628 -2.9817 30254TIP3 OH255866 9.057 4.192 10.793 0.6964 -0.0509 0.1891 30254TIP3 H155867 8.975 4.207 10.841 0.3035 -2.2444 0.2995 30254TIP3 H255868 9.121 4.173 10.862 1.0987 0.7701 0.0500 30255TIP3 OH255869 5.265 1.370 4.348 -0.1111 -0.1474 0.3144 30255TIP3 H155870 5.192 1.315 4.377 -1.4677 0.5704 -1.4762 30255TIP3 H255871 5.230 1.459 4.350 0.6191 0.1854 -0.8285 30256TIP3 OH255872 8.101 10.506 4.543 0.1565 -0.1109 0.7035 30256TIP3 H155873 8.021 10.527 4.494 0.6594 -2.5153 -1.3324 30256TIP3 H255874 8.168 10.492 4.476 1.1713 -2.4702 2.0657 30257TIP3 OH255875 4.951 4.743 1.782 0.6130 -0.5351 0.0773 30257TIP3 H155876 5.003 4.808 1.829 -0.6822 -0.0416 0.8604 30257TIP3 H255877 4.983 4.659 1.815 0.1379 -0.2084 1.4406 30258TIP3 OH255878 1.444 8.441 1.237 -0.1987 -0.2370 -0.2352 30258TIP3 H155879 1.469 8.439 1.145 -1.9238 -0.4722 -0.7508 30258TIP3 H255880 1.367 8.383 1.242 -0.7185 0.5111 1.1581 30259TIP3 OH255881 6.167 6.060 14.100 -0.6754 0.2727 -0.1622 30259TIP3 H155882 6.085 6.059 14.050 -0.4912 -0.8201 -0.4732 30259TIP3 H255883 6.167 5.976 14.146 0.7564 -0.1932 -0.9764 30260TIP3 OH255884 11.331 1.239 11.869 0.7034 0.7192 -0.9312 30260TIP3 H155885 11.401 1.300 11.848 0.6524 1.0755 -0.1045 30260TIP3 H255886 11.319 1.247 11.964 1.3021 -1.2254 -0.6401 30261TIP3 OH255887 5.320 10.946 1.370 -0.4863 0.1163 -0.0082 30261TIP3 H155888 5.334 10.859 1.331 -0.1757 -0.2211 0.8319 30261TIP3 H255889 5.245 10.981 1.322 -0.9237 -0.8171 -0.0328 30262TIP3 OH255890 11.674 7.057 10.242 0.2082 0.3383 -0.1134 30262TIP3 H155891 11.704 7.147 10.227 -0.5781 0.4243 -1.2981 30262TIP3 H255892 11.654 7.054 10.336 -1.5892 1.9823 -0.3809 30263TIP3 OH255893 12.233 4.258 0.082 -0.3764 0.2935 0.1791 30263TIP3 H155894 12.199 4.249 14.226 0.8848 0.0333 -0.3030 30263TIP3 H255895 12.166 4.217 0.138 -1.0004 0.1115 -0.6857 30264TIP3 OH255896 6.908 1.392 5.891 0.1536 0.1425 -0.3626 30264TIP3 H155897 6.902 1.483 5.923 -0.5508 0.2542 -0.7863 30264TIP3 H255898 6.895 1.399 5.797 1.2930 -0.2836 -0.5613 30265TIP3 OH255899 8.780 8.308 0.590 0.4149 0.0052 -0.3839 30265TIP3 H155900 8.703 8.349 0.550 0.7015 0.9832 0.0121 30265TIP3 H255901 8.774 8.216 0.567 -1.5773 -0.1955 0.7193 30266TIP3 OH255902 2.918 5.695 10.095 -0.1087 -0.5529 0.0582 30266TIP3 H155903 2.987 5.632 10.074 0.9775 0.1077 1.4833 30266TIP3 H255904 2.965 5.773 10.124 -1.4474 0.6394 -0.8513 30267TIP3 OH255905 7.161 10.251 2.709 -0.3726 0.2770 -0.0381 30267TIP3 H155906 7.126 10.312 2.774 -1.1212 -0.3660 0.1766 30267TIP3 H255907 7.091 10.240 2.645 0.0184 0.1905 -0.4537 30268TIP3 OH255908 5.874 10.985 4.611 0.3193 -0.2188 -0.4431 30268TIP3 H155909 5.964 11.009 4.590 0.2198 0.4438 -0.1169 30268TIP3 H255910 5.881 10.933 4.691 0.5627 -1.5719 -1.3087 30269TIP3 OH255911 1.974 1.153 10.268 -0.9866 0.1234 -0.2744 30269TIP3 H155912 1.928 1.076 10.236 1.3156 -1.5801 0.3079 30269TIP3 H255913 1.986 1.136 10.362 1.7377 -0.0593 -0.5906 30270TIP3 OH255914 7.388 2.035 3.978 -0.7404 -0.5574 -0.3621 30270TIP3 H155915 7.445 2.003 4.048 0.9801 2.8956 -0.0036 30270TIP3 H255916 7.448 2.062 3.908 -2.1792 -0.0912 -1.4697 30271TIP3 OH255917 6.707 5.500 9.427 -0.5904 -0.1472 0.2918 30271TIP3 H155918 6.643 5.440 9.390 -0.2944 0.0243 -0.5046 30271TIP3 H255919 6.710 5.574 9.367 -0.5979 0.4529 1.0071 30272TIP3 OH255920 11.999 7.403 5.235 -0.2417 -0.2283 0.4045 30272TIP3 H155921 12.045 7.487 5.226 -0.7688 -0.0107 -0.3695 30272TIP3 H255922 12.051 7.354 5.299 0.6373 0.3056 0.1227 30273TIP3 OH255923 5.582 4.651 9.563 0.1475 0.7079 -0.2280 30273TIP3 H155924 5.547 4.614 9.644 -2.3494 1.7574 -0.7234 30273TIP3 H255925 5.659 4.598 9.543 -0.2058 -0.7064 1.8710 30274TIP3 OH255926 11.356 7.845 5.300 -0.4434 -0.1625 0.0733 30274TIP3 H155927 11.276 7.897 5.301 0.3210 1.0494 0.5861 30274TIP3 H255928 11.414 7.889 5.361 0.8896 -0.5903 -0.8376 30275TIP3 OH255929 8.911 11.300 11.756 -0.3923 0.8225 -0.1752 30275TIP3 H155930 8.820 11.289 11.784 0.0618 -1.3635 0.6546 30275TIP3 H255931 8.963 11.278 11.833 0.8415 -1.0207 -1.4515 30276TIP3 OH255932 10.025 6.575 1.638 0.1776 -1.2592 -0.8284 30276TIP3 H155933 10.009 6.480 1.635 -1.6129 -0.9948 -0.3083 30276TIP3 H255934 9.942 6.614 1.611 0.8964 0.1816 -1.0215 30277TIP3 OH255935 6.696 9.550 4.374 -0.3783 -0.2655 0.4753 30277TIP3 H155936 6.711 9.644 4.360 0.4474 0.0050 2.8135 30277TIP3 H255937 6.604 9.544 4.399 -1.1097 -0.4413 -1.9504 30278TIP3 OH255938 1.758 7.442 13.070 0.0238 0.9624 -0.0819 30278TIP3 H155939 1.834 7.449 13.128 1.8422 0.1254 -2.1936 30278TIP3 H255940 1.784 7.488 12.990 -1.1212 -0.4875 -1.3692 30279TIP3 OH255941 0.403 2.582 13.100 -0.1348 0.0363 -0.0680 30279TIP3 H155942 0.388 2.507 13.157 -1.5163 -0.9348 -1.6225 30279TIP3 H255943 0.446 2.647 13.156 0.1506 -1.5151 1.5788 30280TIP3 OH255944 6.331 3.011 3.864 0.9572 0.4636 -0.2281 30280TIP3 H155945 6.237 3.026 3.852 0.8341 -0.3501 -0.3823 30280TIP3 H255946 6.345 2.923 3.828 1.5553 0.0868 0.8849 30281TIP3 OH255947 2.862 5.720 0.585 0.5073 -0.1110 -0.3361 30281TIP3 H155948 2.928 5.786 0.564 0.0764 0.1931 -0.7479 30281TIP3 H255949 2.804 5.764 0.648 0.2398 -0.1047 -0.5841 30282TIP3 OH255950 12.151 4.800 9.174 -0.4515 -0.0065 0.3638 30282TIP3 H155951 12.065 4.829 9.203 -0.6957 0.3691 -0.6793 30282TIP3 H255952 12.172 4.857 9.100 0.5491 -0.3083 0.4007 30283TIP3 OH255953 10.275 2.432 3.742 0.5373 -0.1695 0.6346 30283TIP3 H155954 10.347 2.398 3.795 1.4607 -0.5620 -0.7975 30283TIP3 H255955 10.313 2.507 3.695 -0.5004 0.7193 1.1554 30284TIP3 OH255956 0.387 3.197 0.567 0.1168 0.2121 0.3302 30284TIP3 H155957 0.391 3.197 0.471 1.9783 -0.4650 0.3584 30284TIP3 H255958 0.333 3.122 0.589 -0.4083 0.4366 -0.1932 30285TIP3 OH255959 5.654 2.402 13.095 -0.9150 -0.3842 0.4245 30285TIP3 H155960 5.698 2.487 13.103 -0.0240 -0.8594 0.7225 30285TIP3 H255961 5.657 2.382 13.001 2.2186 -1.7614 0.6953 30286TIP3 OH255962 1.768 10.593 13.655 -0.5463 0.5146 0.6063 30286TIP3 H155963 1.831 10.665 13.657 -0.3446 0.4105 -1.0421 30286TIP3 H255964 1.822 10.515 13.647 -0.8166 0.5516 -3.2499 30287TIP3 OH255965 5.332 3.257 0.245 0.2023 -0.3925 0.6844 30287TIP3 H155966 5.400 3.203 0.285 -1.2024 -1.3207 1.9630 30287TIP3 H255967 5.333 3.233 0.152 0.7444 -1.3512 0.9298 30288TIP3 OH255968 9.279 1.395 1.872 -0.2316 0.1235 0.1859 30288TIP3 H155969 9.240 1.310 1.892 1.4846 -0.3684 1.6935 30288TIP3 H255970 9.354 1.374 1.815 -0.1380 0.6957 0.0872 30289TIP3 OH255971 9.295 3.615 1.882 0.0997 -0.2802 -0.0360 30289TIP3 H155972 9.272 3.649 1.969 2.4744 0.4294 0.4015 30289TIP3 H255973 9.333 3.529 1.899 -0.0269 -0.4192 -0.4447 30290TIP3 OH255974 7.941 3.222 1.910 0.0010 0.1421 -0.8008 30290TIP3 H155975 7.963 3.210 2.002 -1.0031 -2.1428 -0.7800 30290TIP3 H255976 8.025 3.231 1.866 0.4656 2.6339 0.4345 30291TIP3 OH255977 10.903 4.455 4.115 0.0559 0.4298 -0.0305 30291TIP3 H155978 10.858 4.521 4.062 0.7270 -0.5983 -1.9741 30291TIP3 H255979 10.996 4.467 4.095 0.5154 0.9945 2.1433 30292TIP3 OH255980 4.530 0.747 0.933 0.3214 0.1453 -1.1802 30292TIP3 H155981 4.564 0.836 0.932 1.3399 -0.2367 -1.5212 30292TIP3 H255982 4.435 0.758 0.934 0.3538 1.2544 2.1981 30293TIP3 OH255983 3.735 10.185 3.988 -0.3961 -0.1341 -0.2293 30293TIP3 H155984 3.810 10.164 4.043 0.6596 1.2004 -1.0974 30293TIP3 H255985 3.698 10.264 4.028 -0.2579 0.2302 -0.8099 30294TIP3 OH255986 6.419 0.507 5.561 -0.6121 -0.7475 -0.1909 30294TIP3 H155987 6.371 0.589 5.571 -2.0932 -1.6746 0.6757 30294TIP3 H255988 6.371 0.444 5.615 0.1695 -2.3231 -1.2486 30295TIP3 OH255989 3.207 10.051 4.622 -0.3645 -0.1335 -0.1076 30295TIP3 H155990 3.192 10.044 4.717 -0.0269 0.6585 0.0123 30295TIP3 H255991 3.134 10.106 4.591 0.3832 0.9176 -0.0509 30296TIP3 OH255992 2.762 1.766 10.808 -0.3008 -0.2542 0.3693 30296TIP3 H155993 2.842 1.720 10.832 1.1643 0.8606 -1.9497 30296TIP3 H255994 2.785 1.859 10.813 -1.4149 0.0956 -0.4201 30297TIP3 OH255995 5.279 7.562 13.717 0.3785 0.1166 -0.5773 30297TIP3 H155996 5.333 7.532 13.791 1.1551 2.2547 -0.2010 30297TIP3 H255997 5.270 7.656 13.731 0.5456 0.5939 -3.2109 30298TIP3 OH255998 9.281 0.683 0.440 -0.3337 -1.0177 0.4823 30298TIP3 H155999 9.347 0.732 0.391 0.8280 -1.6868 1.2904 30298TIP3 H256000 9.333 0.626 0.498 -1.6237 -2.3097 0.4319 30299TIP3 OH256001 9.843 8.291 4.110 0.0042 0.0088 -0.1723 30299TIP3 H156002 9.757 8.258 4.083 0.0702 -0.6810 0.4407 30299TIP3 H256003 9.834 8.386 4.106 -0.5568 -0.0605 -0.8314 30300TIP3 OH256004 11.357 0.316 9.835 0.1651 0.3008 0.5089 30300TIP3 H156005 11.303 0.380 9.790 0.9568 0.6991 0.0891 30300TIP3 H256006 11.340 0.233 9.790 -1.4816 0.0230 1.5817 30301TIP3 OH256007 0.755 2.321 11.295 -0.4286 -0.4210 0.5296 30301TIP3 H156008 0.826 2.380 11.270 1.0551 -1.3562 2.2416 30301TIP3 H256009 0.759 2.319 11.391 -0.4913 -3.1379 0.5518 30302TIP3 OH256010 2.016 9.905 11.345 0.8021 0.6634 -0.5138 30302TIP3 H156011 2.074 9.875 11.414 -1.0472 0.6269 1.0978 30302TIP3 H256012 1.971 9.981 11.382 -2.1040 -0.8539 -0.6268 30303TIP3 OH256013 5.701 1.392 9.239 -0.2585 -0.0096 -0.3044 30303TIP3 H156014 5.661 1.469 9.280 -0.5528 0.2683 -1.1024 30303TIP3 H256015 5.710 1.329 9.310 0.0042 0.7713 0.3702 30304TIP3 OH256016 10.771 10.869 4.027 0.0699 -0.1010 -0.7262 30304TIP3 H156017 10.748 10.776 4.018 -1.0607 0.3047 -2.7719 30304TIP3 H256018 10.856 10.869 4.069 1.3337 -2.2090 -3.0198 30305TIP3 OH256019 3.183 11.114 1.542 0.1695 -0.2263 0.6164 30305TIP3 H156020 3.246 11.180 1.569 2.3857 -0.6580 -2.8646 30305TIP3 H256021 3.136 11.154 1.469 0.7129 -1.9592 -0.7754 30306TIP3 OH256022 1.113 5.548 12.301 -1.0288 -0.4314 -0.1952 30306TIP3 H156023 1.147 5.574 12.215 -0.4865 0.1293 0.1826 30306TIP3 H256024 1.158 5.605 12.363 -1.2169 -1.0187 0.4919 30307TIP3 OH256025 9.659 10.989 13.870 0.0244 0.8544 -0.5287 30307TIP3 H156026 9.660 11.084 13.859 -1.1339 0.8407 -0.8300 30307TIP3 H256027 9.752 10.964 13.870 0.3290 1.9430 -0.7591 30308TIP3 OH256028 2.253 8.663 1.696 0.3750 0.2900 -0.2237 30308TIP3 H156029 2.252 8.688 1.788 -1.3170 0.3275 -0.2315 30308TIP3 H256030 2.165 8.630 1.679 0.3073 1.3264 -2.1229 30309TIP3 OH256031 1.055 11.774 13.997 -0.0305 0.5940 0.4605 30309TIP3 H156032 1.113 11.798 14.069 0.3537 0.8905 0.0539 30309TIP3 H256033 1.094 11.814 13.920 -0.5134 0.3891 0.1044 30310TIP3 OH256034 8.834 3.071 3.924 0.5087 0.6552 -0.5138 30310TIP3 H156035 8.864 3.042 4.010 -0.1052 1.6829 0.0684 30310TIP3 H256036 8.844 3.167 3.927 -0.6490 0.8038 -1.1432 30311TIP3 OH256037 7.865 9.623 13.534 -0.1863 0.0288 0.2023 30311TIP3 H156038 7.937 9.655 13.588 0.5134 0.7198 -1.0746 30311TIP3 H256039 7.786 9.644 13.584 0.3277 2.3750 0.1646 30312TIP3 OH256040 9.465 0.548 3.360 -0.4043 -0.6628 -0.0602 30312TIP3 H156041 9.451 0.457 3.387 -2.1017 -0.1325 1.0513 30312TIP3 H256042 9.424 0.554 3.274 4.4359 -2.1923 -2.8687 30313TIP3 OH256043 7.379 8.816 4.201 0.2051 -0.3918 -0.1053 30313TIP3 H156044 7.467 8.787 4.174 0.1415 -0.9521 0.2672 30313TIP3 H256045 7.395 8.878 4.271 0.4150 1.7920 -1.9617 30314TIP3 OH256046 2.635 1.561 12.662 -0.4013 0.2143 -0.0622 30314TIP3 H156047 2.574 1.617 12.613 0.6380 -0.4623 -2.2460 30314TIP3 H256048 2.713 1.557 12.607 -0.0052 -2.4495 0.5543 30315TIP3 OH256049 2.869 9.913 0.455 0.2453 -0.7917 -0.4338 30315TIP3 H156050 2.957 9.915 0.493 -0.4470 -0.9816 1.2943 30315TIP3 H256051 2.858 9.822 0.427 0.3820 -0.9287 -0.0612 30316TIP3 OH256052 3.027 10.243 9.665 -0.5779 0.6733 -0.0232 30316TIP3 H156053 3.086 10.171 9.643 -3.0163 -1.2778 -0.6442 30316TIP3 H256054 3.000 10.280 9.581 -3.8573 -1.6745 -0.1914 30317TIP3 OH256055 1.976 2.076 14.008 0.5976 0.2710 -0.6486 30317TIP3 H156056 1.959 2.134 14.082 1.7796 -0.5940 0.3344 30317TIP3 H256057 2.062 2.102 13.976 1.7142 -1.6848 0.5867 30318TIP3 OH256058 3.044 8.355 13.560 0.4521 -0.4400 0.0696 30318TIP3 H156059 2.973 8.309 13.605 1.1796 -0.5906 1.0898 30318TIP3 H256060 3.007 8.377 13.474 -0.2944 -1.9211 -0.0196 30319TIP3 OH256061 2.815 5.271 9.701 0.0184 0.1751 0.0927 30319TIP3 H156062 2.723 5.263 9.729 0.1154 0.8886 0.6345 30319TIP3 H256063 2.812 5.254 9.607 -0.7873 0.9253 -0.0335 30320TIP3 OH256064 2.699 8.938 12.192 0.4063 -0.3185 0.1367 30320TIP3 H156065 2.619 8.948 12.141 0.8912 0.3010 -0.5351 30320TIP3 H256066 2.751 8.874 12.143 0.4639 -0.4608 0.3817 30321TIP3 OH256067 8.653 7.264 0.980 -0.1932 0.0903 -0.1177 30321TIP3 H156068 8.670 7.358 0.976 0.9724 -0.1100 -0.3865 30321TIP3 H256069 8.674 7.241 1.071 1.1709 -0.1768 -0.4776 30322TIP3 OH256070 5.819 5.165 10.748 -0.3436 -0.3296 -0.1815 30322TIP3 H156071 5.780 5.227 10.687 2.9240 0.3533 -1.7604 30322TIP3 H256072 5.783 5.080 10.722 -1.2047 0.3016 -1.1236 30323TIP3 OH256073 1.062 2.852 0.484 1.1332 -0.4623 0.0700 30323TIP3 H156074 1.023 2.927 0.530 -2.5638 -1.9629 -0.3104 30323TIP3 H256075 1.149 2.844 0.523 -0.2815 0.7771 4.0096 30324TIP3 OH256076 7.645 0.824 10.356 -0.4588 -0.1552 0.0095 30324TIP3 H156077 7.687 0.820 10.270 0.6174 0.3620 0.4820 30324TIP3 H256078 7.707 0.875 10.410 -0.7373 -1.1291 1.2959 30325TIP3 OH256079 1.385 3.572 5.513 -0.3841 -0.1814 0.3099 30325TIP3 H156080 1.404 3.499 5.453 -0.1203 -0.2312 0.4553 30325TIP3 H256081 1.439 3.555 5.589 0.5388 0.7726 -0.1055 30326TIP3 OH256082 3.877 11.647 0.248 -0.0854 -0.5878 -0.3655 30326TIP3 H156083 3.815 11.606 0.188 -0.0306 0.3259 -1.0768 30326TIP3 H256084 3.848 11.621 0.335 -0.9385 -0.8907 -0.7324 30327TIP3 OH256085 2.739 9.107 1.552 -1.0258 0.0228 0.4589 30327TIP3 H156086 2.723 9.091 1.459 -0.2107 -0.7342 0.4319 30327TIP3 H256087 2.750 9.202 1.559 -0.4744 0.0269 -0.3283 30328TIP3 OH256088 10.063 11.406 12.942 0.2229 -0.6584 0.2819 30328TIP3 H156089 10.034 11.446 12.861 1.7061 -2.2846 -1.1216 30328TIP3 H256090 9.984 11.364 12.977 -0.6584 0.8995 0.2635 30329TIP3 OH256091 12.013 11.051 0.453 -0.1453 -0.4099 0.0105 30329TIP3 H156092 12.090 11.053 0.509 -0.0462 0.1306 -0.1347 30329TIP3 H256093 12.029 10.979 0.392 -0.5964 -1.4940 1.1320 30330TIP3 OH256094 1.713 9.615 2.851 -0.2130 -0.6408 -0.1700 30330TIP3 H156095 1.776 9.664 2.797 0.0670 -1.0989 -0.2606 30330TIP3 H256096 1.729 9.647 2.940 1.8469 -2.4679 0.2074 30331TIP3 OH256097 5.652 11.202 9.894 -0.4027 -0.3433 -0.1856 30331TIP3 H156098 5.636 11.162 9.809 3.0809 0.8424 -1.5912 30331TIP3 H256099 5.737 11.166 9.923 1.0574 3.0074 0.2162 30332TIP3 OH256100 0.881 3.698 10.081 0.2107 0.4301 -0.5321 30332TIP3 H156101 0.916 3.703 10.170 -0.6610 0.2912 -0.1653 30332TIP3 H256102 0.886 3.787 10.048 1.6441 0.2689 -0.7939 30333TIP3 OH256103 4.449 7.452 13.529 -0.6237 0.2549 -0.2842 30333TIP3 H156104 4.487 7.508 13.596 -2.1984 0.1822 0.7311 30333TIP3 H256105 4.471 7.495 13.446 0.4728 0.8952 0.3229 30334TIP3 OH256106 5.885 3.158 14.208 0.2575 0.0417 -0.0717 30334TIP3 H156107 5.972 3.167 0.013 -0.1093 -2.5532 1.6182 30334TIP3 H256108 5.827 3.200 0.038 0.0748 -0.2638 -0.0343 30335TIP3 OH256109 11.768 3.751 4.177 0.1082 0.3633 -0.2043 30335TIP3 H156110 11.754 3.843 4.154 -1.7083 0.0391 -0.5653 30335TIP3 H256111 11.734 3.702 4.102 -1.7217 -0.6325 1.1977 30336TIP3 OH256112 6.032 4.549 4.168 0.0873 0.0039 -0.1173 30336TIP3 H156113 6.024 4.633 4.123 0.6075 -0.1354 -0.4804 30336TIP3 H256114 6.025 4.484 4.098 -0.4442 -0.2658 0.1795 30337TIP3 OH256115 9.136 0.492 12.896 -0.3078 -0.1477 0.6409 30337TIP3 H156116 9.047 0.502 12.931 -1.0559 -1.0545 -0.9185 30337TIP3 H256117 9.137 0.405 12.856 1.4908 -0.4058 1.1696 30338TIP3 OH256118 9.629 2.333 13.663 0.0619 0.6580 0.2208 30338TIP3 H156119 9.588 2.251 13.636 1.1533 -0.4277 1.6834 30338TIP3 H256120 9.656 2.374 13.581 2.3138 -1.9817 -0.5300 30339TIP3 OH256121 2.118 1.239 4.859 0.3061 -0.1983 -0.5823 30339TIP3 H156122 2.051 1.172 4.873 -0.2097 0.5319 0.6536 30339TIP3 H256123 2.185 1.220 4.924 0.4674 0.0974 -0.6606 30340TIP3 OH256124 8.246 8.943 5.399 -0.3590 -0.4666 -0.4494 30340TIP3 H156125 8.188 8.961 5.325 0.3373 -0.3217 -0.9727 30340TIP3 H256126 8.315 9.010 5.391 -0.2509 -0.4851 0.2986 30341TIP3 OH256127 11.763 9.146 0.441 0.3278 0.2298 -0.0293 30341TIP3 H156128 11.791 9.108 0.357 -2.3943 -1.1019 -0.4300 30341TIP3 H256129 11.769 9.074 0.503 -3.0803 -0.5178 -0.3876 30342TIP3 OH256130 5.552 2.073 13.265 0.5065 -0.6396 0.7687 30342TIP3 H156131 5.497 2.010 13.311 0.4848 -1.3941 -0.2348 30342TIP3 H256132 5.519 2.159 13.291 -1.7304 -1.0685 -0.4595 30343TIP3 OH256133 10.166 9.525 4.471 -0.4507 0.4066 0.1468 30343TIP3 H156134 10.239 9.467 4.452 -0.9924 -0.1395 -0.3161 30343TIP3 H256135 10.161 9.528 4.567 -0.3182 -0.1902 0.1744 30344TIP3 OH256136 7.166 7.270 2.464 0.0173 0.2613 0.1719 30344TIP3 H156137 7.235 7.337 2.462 -0.6369 0.9389 -0.6163 30344TIP3 H256138 7.143 7.261 2.556 1.0086 0.1820 0.4177 30345TIP3 OH256139 3.836 9.316 1.192 -0.1275 0.4785 0.1193 30345TIP3 H156140 3.928 9.297 1.213 -0.6028 -0.0764 1.8590 30345TIP3 H256141 3.787 9.245 1.234 -1.2875 0.0339 -1.8868 30346TIP3 OH256142 3.911 1.260 12.632 -0.2785 0.0804 -0.1521 30346TIP3 H156143 3.832 1.243 12.682 0.0863 -1.7004 -0.0978 30346TIP3 H256144 3.938 1.348 12.657 -0.8386 -0.2615 1.7902 30347TIP3 OH256145 7.322 4.311 14.211 0.2536 -0.0376 0.1326 30347TIP3 H156146 7.247 4.314 14.152 -0.7481 3.6048 1.3604 30347TIP3 H256147 7.285 4.300 0.065 1.4653 -1.7812 0.4868 30348TIP3 OH256148 0.561 1.294 2.501 -0.0267 0.4130 0.3124 30348TIP3 H156149 0.627 1.239 2.543 -4.0290 -2.4932 3.4976 30348TIP3 H256150 0.544 1.250 2.417 1.5420 0.8684 -0.2809 30349TIP3 OH256151 3.573 11.959 0.820 -0.1197 -0.0314 0.1331 30349TIP3 H156152 3.642 11.932 0.759 -1.4760 -0.5030 -1.2703 30349TIP3 H256153 3.615 11.960 0.906 1.2105 -2.0019 -0.4257 30350TIP3 OH256154 11.506 2.130 2.837 -0.4907 -0.0061 -0.1810 30350TIP3 H156155 11.441 2.201 2.839 -1.5120 -0.8973 -0.6814 30350TIP3 H256156 11.587 2.171 2.867 -0.8184 1.6113 -1.3517 30351TIP3 OH256157 5.141 0.047 2.092 0.5186 0.2207 -0.2740 30351TIP3 H156158 5.223 0.044 2.043 0.0818 1.1608 -1.0996 30351TIP3 H256159 5.141 12.227 2.143 1.6336 -0.1256 -0.7871 30352TIP3 OH256160 2.843 6.561 0.485 -0.1978 -0.1666 -0.5498 30352TIP3 H156161 2.854 6.568 0.580 -0.0159 0.1826 -0.5957 30352TIP3 H256162 2.914 6.504 0.457 -0.4183 -0.4989 -0.4430 30353TIP3 OH256163 10.326 7.834 10.156 -0.0307 -0.9827 0.7046 30353TIP3 H156164 10.244 7.851 10.110 0.4105 -0.9282 -0.0808 30353TIP3 H256165 10.301 7.826 10.248 -0.8071 -0.1683 0.5746 30354TIP3 OH256166 4.280 0.824 0.085 -0.0056 0.1892 -0.9390 30354TIP3 H156167 4.311 0.751 0.032 -0.2734 -1.2896 0.8443 30354TIP3 H256168 4.185 0.822 0.074 -0.1062 -0.4621 -0.0070 30355TIP3 OH256169 11.400 1.443 3.687 0.3145 0.6557 0.3396 30355TIP3 H156170 11.445 1.364 3.658 0.5641 1.6929 -2.3345 30355TIP3 H256171 11.443 1.515 3.640 -1.6280 2.1106 0.6383 30356TIP3 OH256172 2.352 4.986 2.908 -0.1887 0.1494 -0.1572 30356TIP3 H156173 2.266 5.027 2.902 -1.0062 -1.4155 0.1308 30356TIP3 H256174 2.359 4.935 2.827 0.6616 0.6125 -0.3791 30357TIP3 OH256175 4.189 9.831 4.202 0.2450 -0.2651 -0.0456 30357TIP3 H156176 4.248 9.855 4.131 0.1350 1.6176 0.4439 30357TIP3 H256177 4.102 9.833 4.163 0.3513 -1.7387 -0.4376 30358TIP3 OH256178 9.915 7.543 0.926 -0.0166 0.3130 -0.0290 30358TIP3 H156179 10.005 7.524 0.897 0.1802 -2.1042 1.8492 30358TIP3 H256180 9.925 7.576 1.015 -0.9307 2.5614 -0.6637 30359TIP3 OH256181 0.076 7.367 9.664 0.0158 -0.9945 -0.3019 30359TIP3 H156182 0.005 7.326 9.615 -1.4071 -0.6783 1.3928 30359TIP3 H256183 0.062 7.461 9.653 0.3784 -0.9303 -0.2369 30360TIP3 OH256184 9.371 10.134 8.989 -0.6505 -0.5680 -0.3875 30360TIP3 H156185 9.361 10.079 8.911 3.0649 -2.5760 0.3250 30360TIP3 H256186 9.424 10.208 8.959 -1.0423 -0.2134 -0.2055 30361TIP3 OH256187 2.539 3.048 9.684 -0.6138 0.0237 0.2463 30361TIP3 H156188 2.520 3.126 9.736 1.8819 0.9956 -0.1593 30361TIP3 H256189 2.467 3.043 9.621 -0.6141 2.2994 -0.0208 30362TIP3 OH256190 6.171 2.288 0.086 -0.2686 0.1237 -0.1407 30362TIP3 H156191 6.143 2.263 14.231 0.0543 3.7533 -1.4194 30362TIP3 H256192 6.103 2.347 0.117 1.9413 2.8253 -0.0795 30363TIP3 OH256193 11.875 7.046 11.331 0.5553 -0.6050 0.0594 30363TIP3 H156194 11.811 7.089 11.274 -1.6082 1.6209 3.7805 30363TIP3 H256195 11.826 6.979 11.377 0.7622 0.9635 2.7958 30364TIP3 OH256196 1.635 9.991 13.822 0.0274 0.5808 -0.4683 30364TIP3 H156197 1.547 10.014 13.792 0.1477 1.2813 -0.3174 30364TIP3 H256198 1.622 9.945 13.904 -0.2584 -0.4786 -1.0892 30365TIP3 OH256199 5.638 4.282 12.832 -0.5191 -0.6201 -0.4783 30365TIP3 H156200 5.575 4.215 12.860 -1.4552 0.1686 -0.6471 30365TIP3 H256201 5.666 4.252 12.745 -0.1760 -1.3057 -0.1395 30366TIP3 OH256202 0.070 6.945 5.695 -0.0330 0.3243 0.0319 30366TIP3 H156203 0.012 7.013 5.662 0.2934 0.0534 -1.1543 30366TIP3 H256204 0.158 6.978 5.677 0.1332 -1.1057 -2.1530 30367TIP3 OH256205 4.215 1.092 11.853 0.3808 -0.0677 -0.3196 30367TIP3 H156206 4.259 1.043 11.923 -0.3210 -0.8526 -0.4213 30367TIP3 H256207 4.230 1.040 11.774 0.0099 0.1160 -0.5148 30368TIP3 OH256208 8.867 2.910 10.787 -0.6018 0.5187 -0.0192 30368TIP3 H156209 8.832 2.985 10.739 -0.9441 -0.0062 -0.6077 30368TIP3 H256210 8.961 2.924 10.788 -0.6063 0.6214 -0.7089 30369TIP3 OH256211 6.745 4.383 1.809 0.9506 0.5008 -0.7071 30369TIP3 H156212 6.670 4.438 1.790 1.4369 1.4773 0.1015 30369TIP3 H256213 6.782 4.420 1.889 1.9095 -0.3612 -0.7327 30370TIP3 OH256214 10.922 1.892 3.820 0.1301 -0.4468 0.2616 30370TIP3 H156215 10.841 1.870 3.867 -0.0235 0.1764 0.3020 30370TIP3 H256216 10.980 1.817 3.835 0.7370 0.4240 2.8709 30371TIP3 OH256217 7.838 3.306 10.901 0.3185 -0.5656 -0.2467 30371TIP3 H156218 7.931 3.283 10.896 0.5312 0.2347 -0.2583 30371TIP3 H256219 7.835 3.378 10.965 -0.2747 -0.5020 -0.3382 30372TIP3 OH256220 6.968 2.668 9.055 -0.3808 0.3300 0.2363 30372TIP3 H156221 6.986 2.754 9.016 1.6937 0.2103 0.8128 30372TIP3 H256222 6.989 2.606 8.986 0.7386 0.2180 0.6540 30373TIP3 OH256223 6.381 10.526 9.921 -0.1635 -0.2439 0.0167 30373TIP3 H156224 6.324 10.588 9.876 0.0577 0.6132 0.8745 30373TIP3 H256225 6.327 10.448 9.932 -0.4274 -0.2313 -1.1326 30374TIP3 OH256226 9.648 10.353 11.155 -0.0901 0.0261 0.5431 30374TIP3 H156227 9.623 10.261 11.140 -1.6923 0.0500 2.6255 30374TIP3 H256228 9.617 10.398 11.076 -2.3343 -0.7537 0.8923 30375TIP3 OH256229 4.855 2.266 2.662 -0.4702 0.0051 0.1364 30375TIP3 H156230 4.812 2.347 2.687 0.6073 0.9413 -0.9174 30375TIP3 H256231 4.948 2.281 2.680 -0.3187 -1.2182 0.4843 30376TIP3 OH256232 0.441 5.732 4.835 -0.3912 0.4600 0.3551 30376TIP3 H156233 0.375 5.677 4.794 0.8877 -1.3391 0.6153 30376TIP3 H256234 0.506 5.748 4.766 1.0883 -1.4671 1.2219 30377TIP3 OH256235 3.462 10.443 3.140 -0.1800 0.4035 0.4889 30377TIP3 H156236 3.538 10.385 3.133 0.0641 0.7185 0.5177 30377TIP3 H256237 3.388 10.384 3.152 -0.0716 0.0456 -0.5482 30378TIP3 OH256238 3.518 12.058 4.328 -0.4552 0.3863 0.1738 30378TIP3 H156239 3.599 12.080 4.281 -1.7632 1.9674 -1.5029 30378TIP3 H256240 3.458 12.029 4.260 -1.1445 -1.4134 1.4752 30379TIP3 OH256241 2.302 4.633 10.189 0.2002 0.8770 0.1094 30379TIP3 H156242 2.262 4.615 10.274 2.0375 0.3122 0.9023 30379TIP3 H256243 2.347 4.552 10.166 -0.9272 0.7331 -1.8485 30380TIP3 OH256244 4.794 8.333 3.418 -0.2890 -0.0833 -0.2465 30380TIP3 H156245 4.847 8.267 3.463 0.0115 0.6338 0.4625 30380TIP3 H256246 4.709 8.330 3.461 0.0525 0.7255 0.4967 30381TIP3 OH256247 11.464 0.279 10.664 0.1887 0.1367 0.2209 30381TIP3 H156248 11.435 0.240 10.747 -0.3224 -3.6863 -1.5859 30381TIP3 H256249 11.388 0.330 10.634 -0.5732 -0.6123 0.8375 30382TIP3 OH256250 11.211 6.912 4.681 -0.3475 0.9563 0.1134 30382TIP3 H156251 11.266 6.906 4.603 -0.3156 -1.6204 0.2649 30382TIP3 H256252 11.206 7.006 4.699 0.2044 1.5894 -2.5744 30383TIP3 OH256253 2.977 9.969 11.303 -0.2927 -0.1878 -0.2396 30383TIP3 H156254 3.045 9.906 11.279 -0.0495 0.1104 -0.3488 30383TIP3 H256255 2.955 9.947 11.394 0.8139 0.4629 0.2054 30384TIP3 OH256256 1.347 0.992 13.911 -0.1550 0.5033 0.2766 30384TIP3 H156257 1.339 1.087 13.907 -0.4140 0.5715 1.7216 30384TIP3 H256258 1.286 0.960 13.844 0.4612 1.3503 -0.7159 30385TIP3 OH256259 5.094 3.269 0.646 0.0432 0.6301 -0.4555 30385TIP3 H156260 5.069 3.238 0.559 0.8368 1.1265 -0.8690 30385TIP3 H256261 5.014 3.307 0.681 0.1457 2.1476 -1.7422 30386TIP3 OH256262 4.737 5.643 13.664 0.2146 -0.1135 -0.7556 30386TIP3 H156263 4.643 5.626 13.655 0.2714 -0.8358 -0.0177 30386TIP3 H256264 4.742 5.729 13.706 -0.0860 0.8345 -2.5518 30387TIP3 OH256265 5.254 10.882 0.343 -0.1678 0.3438 -0.0030 30387TIP3 H156266 5.251 10.789 0.365 -1.6169 0.4884 0.5315 30387TIP3 H256267 5.227 10.887 0.252 2.2847 0.0691 -0.8240 30388TIP3 OH256268 0.089 2.120 11.391 0.2915 0.8333 -0.0323 30388TIP3 H156269 0.111 2.195 11.337 0.6987 0.3124 -0.6031 30388TIP3 H256270 0.028 2.069 11.338 -0.2863 0.9494 0.5055 30389TIP3 OH256271 7.202 2.416 10.081 0.3502 -0.0293 0.2477 30389TIP3 H156272 7.132 2.440 10.142 0.1327 0.0507 -0.0274 30389TIP3 H256273 7.186 2.324 10.061 -0.6127 0.3675 -1.0001 30390TIP3 OH256274 1.158 10.818 10.298 0.1140 0.0739 -0.3214 30390TIP3 H156275 1.081 10.800 10.352 1.9046 -1.3820 1.9122 30390TIP3 H256276 1.138 10.776 10.214 -0.3050 -3.1404 1.2514 30391TIP3 OH256277 10.598 8.367 8.964 0.0799 0.6393 0.0243 30391TIP3 H156278 10.601 8.461 8.949 -0.2208 0.5454 -0.6869 30391TIP3 H256279 10.578 8.357 9.057 0.2104 1.2771 0.1195 30392TIP3 OH256280 5.688 8.447 1.679 -0.4365 0.1089 0.3207 30392TIP3 H156281 5.624 8.517 1.665 -0.1331 0.1816 -0.8452 30392TIP3 H256282 5.701 8.409 1.592 -0.1841 -1.0483 0.8444 30393TIP3 OH256283 7.062 11.811 11.517 0.1138 -0.8067 -0.4316 30393TIP3 H156284 7.021 11.897 11.504 -1.2559 -1.2859 0.5418 30393TIP3 H256285 7.086 11.783 11.429 1.4131 0.9286 -0.7044 30394TIP3 OH256286 1.565 4.298 3.164 0.1530 0.2168 0.8179 30394TIP3 H156287 1.552 4.387 3.197 -2.0769 1.3058 -2.4411 30394TIP3 H256288 1.561 4.307 3.068 1.2271 -3.2356 0.3028 30395TIP3 OH256289 0.845 2.688 3.236 0.2260 0.5595 0.1932 30395TIP3 H156290 0.895 2.768 3.223 0.4958 0.5896 1.3077 30395TIP3 H256291 0.754 2.717 3.243 0.3234 0.7840 0.5927 30396TIP3 OH256292 5.103 6.393 11.394 -0.3485 0.2068 0.8371 30396TIP3 H156293 5.045 6.416 11.467 0.7575 1.1315 1.4418 30396TIP3 H256294 5.191 6.392 11.431 0.1580 -0.0851 -0.3117 30397TIP3 OH256295 8.943 12.190 3.619 0.7149 0.0135 0.6323 30397TIP3 H156296 9.016 12.251 3.610 1.8722 -1.4894 -0.7874 30397TIP3 H256297 8.882 12.234 3.679 2.0590 1.9722 0.6537 30398TIP3 OH256298 11.037 4.326 0.883 0.0500 0.1663 -0.0478 30398TIP3 H156299 11.112 4.270 0.903 -1.0255 -1.5735 -0.6915 30398TIP3 H256300 11.062 4.371 0.802 -0.3158 -1.9178 -1.4012 30399TIP3 OH256301 0.962 7.931 12.988 -0.5782 0.1059 -0.7680 30399TIP3 H156302 1.023 7.866 13.021 1.9291 1.7679 -1.8247 30399TIP3 H256303 0.951 7.909 12.895 3.6063 3.2185 -2.3316 30400TIP3 OH256304 8.563 1.196 13.661 0.1938 0.6719 -0.1394 30400TIP3 H156305 8.489 1.219 13.716 1.0536 -0.4474 1.5565 30400TIP3 H256306 8.525 1.151 13.586 -0.9663 1.8575 -0.2935 30401TIP3 OH256307 8.192 10.708 13.714 -0.2002 -0.7691 -0.2758 30401TIP3 H156308 8.263 10.679 13.771 0.6427 -1.0240 -1.4198 30401TIP3 H256309 8.223 10.789 13.674 -1.1963 -0.0409 0.3667 30402TIP3 OH256310 6.587 11.991 1.183 0.0071 -0.6798 0.4924 30402TIP3 H156311 6.663 11.998 1.240 0.5618 0.8468 -0.3823 30402TIP3 H256312 6.554 12.081 1.176 -2.5754 -1.4318 1.7377 30403TIP3 OH256313 3.903 2.163 9.968 -0.2269 0.3139 0.1068 30403TIP3 H156314 3.973 2.227 9.980 0.4071 -0.0319 -1.4713 30403TIP3 H256315 3.831 2.214 9.929 0.2529 0.1142 -1.0853 30404TIP3 OH256316 4.321 9.276 1.629 0.6399 0.3382 0.1696 30404TIP3 H156317 4.251 9.341 1.637 -0.3769 -0.2827 -2.6887 30404TIP3 H256318 4.401 9.329 1.619 0.5445 1.0496 2.5302 30405TIP3 OH256319 10.715 7.026 4.031 0.1751 0.1423 -0.2326 30405TIP3 H156320 10.718 6.961 3.960 0.1137 -0.6542 0.4759 30405TIP3 H256321 10.754 6.981 4.106 -0.0095 0.8784 0.3161 30406TIP3 OH256322 1.629 1.782 3.480 -0.3027 0.1198 -0.2598 30406TIP3 H156323 1.613 1.847 3.548 0.9107 -0.5254 0.6885 30406TIP3 H256324 1.724 1.782 3.469 -0.1385 -2.3050 0.6093 30407TIP3 OH256325 2.764 12.205 11.863 -0.1245 0.1193 0.6400 30407TIP3 H156326 2.815 12.149 11.921 -1.0735 -1.2124 0.2490 30407TIP3 H256327 2.675 12.200 11.898 -0.4882 0.2316 -0.2480 30408TIP3 OH256328 6.864 1.156 12.096 0.5775 0.6738 -0.9141 30408TIP3 H156329 6.805 1.082 12.109 1.9480 -0.3226 -0.0893 30408TIP3 H256330 6.807 1.231 12.084 -0.8445 -0.3099 -0.4700 30409TIP3 OH256331 4.536 2.125 4.385 0.4570 0.4072 -0.2688 30409TIP3 H156332 4.537 2.031 4.402 0.3202 0.2733 -0.9779 30409TIP3 H256333 4.517 2.165 4.470 1.6910 -0.1398 0.2978 30410TIP3 OH256334 11.785 3.631 10.935 0.6520 0.5397 0.0745 30410TIP3 H156335 11.697 3.636 10.899 0.7433 -0.5560 -0.3338 30410TIP3 H256336 11.818 3.720 10.931 -0.6055 1.0559 0.6699 30411TIP3 OH256337 10.051 2.659 1.827 -0.3679 -0.2170 -0.8457 30411TIP3 H156338 10.122 2.645 1.890 -0.9036 0.7970 0.0173 30411TIP3 H256339 10.047 2.577 1.777 0.2168 -0.9784 0.2953 30412TIP3 OH256340 4.216 1.486 13.399 -0.1974 -0.1913 0.2949 30412TIP3 H156341 4.182 1.462 13.485 0.0890 -1.9367 -0.0409 30412TIP3 H256342 4.311 1.475 13.407 -0.1966 -0.6996 -0.3248 30413TIP3 OH256343 10.758 6.551 1.340 0.4490 -0.2192 -0.3615 30413TIP3 H156344 10.750 6.619 1.407 -1.5098 1.2273 -1.9223 30413TIP3 H256345 10.796 6.596 1.265 0.0136 -1.0879 -1.1254 30414TIP3 OH256346 11.876 8.945 4.628 0.6242 -1.0198 0.0598 30414TIP3 H156347 11.889 8.971 4.537 0.0941 0.6023 0.4106 30414TIP3 H256348 11.905 9.021 4.679 -2.1784 -0.5459 1.1164 30415TIP3 OH256349 1.998 0.906 2.387 0.0661 0.5475 0.1811 30415TIP3 H156350 1.942 0.833 2.414 -0.4902 1.5806 1.9720 30415TIP3 H256351 2.044 0.932 2.466 2.8182 0.0378 -1.1405 30416TIP3 OH256352 7.522 3.873 1.099 -0.4804 0.7422 -0.4194 30416TIP3 H156353 7.593 3.811 1.116 -0.4793 0.7690 -0.3244 30416TIP3 H256354 7.475 3.879 1.182 -1.0812 0.1143 -0.7110 30417TIP3 OH256355 5.803 11.090 11.419 -0.0982 -1.1744 0.7364 30417TIP3 H156356 5.861 11.036 11.367 0.0371 -1.9163 1.6258 30417TIP3 H256357 5.854 11.169 11.439 0.0996 -1.2057 0.3476 30418TIP3 OH256358 6.944 2.569 14.017 0.0420 0.3330 -0.3532 30418TIP3 H156359 6.986 2.654 14.008 1.1535 -0.0836 0.7134 30418TIP3 H256360 6.863 2.587 14.066 -0.3952 0.9378 -1.2592 30419TIP3 OH256361 4.809 10.557 9.866 0.4313 0.9272 0.5062 30419TIP3 H156362 4.757 10.611 9.806 1.6456 0.6154 -0.8924 30419TIP3 H256363 4.896 10.553 9.825 0.1531 -2.9386 -0.0454 30420TIP3 OH256364 7.935 8.516 12.709 -0.7176 -0.1638 0.4818 30420TIP3 H156365 7.970 8.517 12.620 -0.4895 -0.8160 0.5623 30420TIP3 H256366 8.003 8.472 12.761 -0.8310 0.2441 0.9885 30421TIP3 OH256367 3.425 4.242 12.628 -0.3494 0.6476 -0.4251 30421TIP3 H156368 3.457 4.286 12.707 -1.3938 0.9434 -0.1518 30421TIP3 H256369 3.504 4.212 12.584 0.2083 -1.0217 1.5791 30422TIP3 OH256370 11.060 2.134 1.783 0.1053 0.1546 -0.8186 30422TIP3 H156371 11.079 2.141 1.690 -1.4640 0.0464 -1.1738 30422TIP3 H256372 11.081 2.221 1.818 1.5764 -0.0782 -1.0811 30423TIP3 OH256373 11.836 2.052 3.989 -0.2540 -0.7812 -0.1127 30423TIP3 H156374 11.766 2.023 4.048 -0.4108 -0.9963 -0.4012 30423TIP3 H256375 11.912 2.002 4.015 0.1834 0.4751 1.1510 30424TIP3 OH256376 7.194 0.147 2.295 0.2022 0.1391 0.6848 30424TIP3 H156377 7.247 0.100 2.360 -1.2518 -2.5857 0.0563 30424TIP3 H256378 7.228 0.118 2.211 -1.7686 -1.2108 0.2759 30425TIP3 OH256379 9.761 4.729 0.350 -0.0575 -0.4968 0.8233 30425TIP3 H156380 9.785 4.729 0.442 -2.1868 0.1425 1.4229 30425TIP3 H256381 9.781 4.640 0.320 1.8569 -0.3346 1.5224 30426TIP3 OH256382 2.488 2.774 9.978 0.7579 -0.1234 -0.2804 30426TIP3 H156383 2.432 2.792 10.053 -0.1663 0.5499 -1.1052 30426TIP3 H256384 2.527 2.688 9.997 -1.7865 -1.3960 -0.3784 30427TIP3 OH256385 11.725 4.921 13.516 -0.1037 -0.2300 0.0141 30427TIP3 H156386 11.737 4.841 13.567 2.5315 0.3208 0.4087 30427TIP3 H256387 11.707 4.989 13.581 -1.1096 -0.2581 -0.2174 30428TIP3 OH256388 11.669 7.882 4.696 -0.4610 0.3997 0.1305 30428TIP3 H156389 11.753 7.835 4.698 -0.9053 -0.3873 1.7165 30428TIP3 H256390 11.617 7.842 4.765 -1.4070 2.2671 0.5649 30429TIP3 OH256391 2.458 12.008 3.715 0.3006 0.2198 -0.1456 30429TIP3 H156392 2.516 11.945 3.672 1.3478 0.2536 1.1443 30429TIP3 H256393 2.483 12.004 3.808 0.0195 2.1205 0.0566 30430TIP3 OH256394 5.929 10.450 10.689 -0.1014 -0.0141 -0.8452 30430TIP3 H156395 5.961 10.491 10.609 -0.7441 1.8488 -0.2028 30430TIP3 H256396 5.936 10.518 10.756 -0.3253 -1.2675 0.5169 30431TIP3 OH256397 9.915 9.788 11.473 0.2899 0.0349 0.3553 30431TIP3 H156398 9.964 9.859 11.431 1.3847 -0.9364 -0.0722 30431TIP3 H256399 9.856 9.832 11.534 0.2388 1.3635 -0.5956 30432TIP3 OH256400 10.596 9.166 11.106 0.2316 -0.0286 0.6144 30432TIP3 H156401 10.533 9.161 11.178 0.0553 -1.4451 0.4044 30432TIP3 H256402 10.560 9.107 11.039 1.9819 -1.2161 0.6511 30433TIP3 OH256403 9.061 0.095 3.058 -0.3633 -0.3424 -0.0525 30433TIP3 H156404 8.986 0.054 3.103 -0.6560 -0.6456 -0.7951 30433TIP3 H256405 9.097 0.024 3.004 1.2405 -0.5537 1.2325 30434TIP3 OH256406 9.993 7.408 12.023 -0.0123 0.2521 0.0687 30434TIP3 H156407 9.944 7.332 12.051 -0.3492 0.1596 -0.7389 30434TIP3 H256408 10.071 7.372 11.979 0.2865 0.3849 0.4871 30435TIP3 OH256409 1.846 9.359 1.124 -0.0548 -0.1763 0.4124 30435TIP3 H156410 1.803 9.274 1.124 -0.1664 -0.1197 0.1604 30435TIP3 H256411 1.779 9.419 1.158 -0.0400 -0.1553 0.4051 30436TIP3 OH256412 11.093 7.728 10.987 -0.6691 0.2327 -0.0579 30436TIP3 H156413 11.090 7.724 10.892 0.0542 0.4345 -0.0962 30436TIP3 H256414 11.073 7.819 11.008 -0.4169 0.2846 -0.0391 30437TIP3 OH256415 0.801 10.550 10.823 -0.6630 -1.3176 0.5145 30437TIP3 H156416 0.814 10.624 10.884 -3.3214 0.6239 -1.0610 30437TIP3 H256417 0.742 10.491 10.870 -0.6375 -1.1297 0.7905 30438TIP3 OH256418 5.284 4.116 10.137 0.7095 0.3178 -0.0129 30438TIP3 H156419 5.319 4.195 10.095 0.5709 0.6123 0.4229 30438TIP3 H256420 5.356 4.085 10.192 0.4265 0.7020 0.5809 30439TIP3 OH256421 3.521 8.718 0.299 0.1197 -0.1213 0.2571 30439TIP3 H156422 3.511 8.794 0.357 1.4254 -0.8496 1.5071 30439TIP3 H256423 3.508 8.643 0.357 2.8558 -0.9059 -0.0136 30440TIP3 OH256424 6.665 2.860 12.129 -0.2997 -0.3188 0.2383 30440TIP3 H156425 6.700 2.865 12.218 1.1544 -0.4543 -0.2893 30440TIP3 H256426 6.739 2.885 12.073 -0.6735 -1.8733 -1.0263 30441TIP3 OH256427 11.471 6.579 11.537 0.0703 -0.0356 0.9725 30441TIP3 H156428 11.530 6.503 11.533 -0.3491 -0.3841 1.3718 30441TIP3 H256429 11.518 6.648 11.489 0.2140 -0.7051 0.1193 30442TIP3 OH256430 5.657 5.881 0.446 0.3560 0.2992 0.2836 30442TIP3 H156431 5.657 5.976 0.441 -1.8188 0.4790 2.0117 30442TIP3 H256432 5.704 5.861 0.527 -0.4177 0.0252 0.6815 30443TIP3 OH256433 0.977 6.938 12.123 -0.3063 0.4477 -0.7262 30443TIP3 H156434 0.974 7.028 12.090 -1.0462 1.3052 1.4753 30443TIP3 H256435 0.946 6.884 12.050 -1.6624 2.1982 -1.5181 30444TIP3 OH256436 6.245 8.610 0.490 -0.3414 0.4479 -0.4499 30444TIP3 H156437 6.200 8.534 0.524 0.1801 -0.0478 -0.8517 30444TIP3 H256438 6.238 8.675 0.560 0.7896 -0.5749 0.6631 30445TIP3 OH256439 0.414 0.177 0.661 -0.0530 0.0921 0.4450 30445TIP3 H156440 0.484 0.213 0.715 -0.6511 -0.0410 1.3192 30445TIP3 H256441 0.403 0.240 0.590 1.5876 -0.3451 -0.2495 30446TIP3 OH256442 9.914 0.630 3.524 -0.2163 -0.8281 -0.1988 30446TIP3 H156443 9.835 0.678 3.498 0.0028 -1.4018 -2.1368 30446TIP3 H256444 9.985 0.692 3.512 -0.2710 -0.5968 0.6431 30447TIP3 OH256445 11.155 7.817 13.818 0.1300 -0.0870 0.3921 30447TIP3 H156446 11.109 7.736 13.800 -0.1482 0.1373 0.0732 30447TIP3 H256447 11.172 7.815 13.912 -1.5124 0.3241 0.7313 30448TIP3 OH256448 5.383 8.143 2.762 0.7469 0.2034 0.1094 30448TIP3 H156449 5.418 8.228 2.734 -0.2181 0.3760 -0.6228 30448TIP3 H256450 5.410 8.083 2.693 0.5675 0.1124 0.1194 30449TIP3 OH256451 3.035 1.751 10.185 0.2543 -0.1637 -0.0783 30449TIP3 H156452 3.012 1.704 10.104 1.3633 0.6998 -0.9255 30449TIP3 H256453 3.000 1.839 10.172 0.7058 0.0668 0.2350 30450TIP3 OH256454 5.967 3.794 3.739 0.5188 -0.2937 -0.3511 30450TIP3 H156455 5.978 3.825 3.649 -0.7081 -1.2099 -0.8403 30450TIP3 H256456 5.964 3.873 3.792 0.2691 0.2974 -1.2316 30451TIP3 OH256457 9.692 7.660 3.550 -0.0904 -0.3087 -0.3030 30451TIP3 H156458 9.712 7.648 3.457 0.7370 0.3368 -0.2187 30451TIP3 H256459 9.658 7.575 3.579 -0.5843 -0.4400 -1.2484 30452TIP3 OH256460 7.496 8.775 1.120 -0.2173 -0.0421 0.1025 30452TIP3 H156461 7.417 8.755 1.170 -1.1819 2.3618 -0.3434 30452TIP3 H256462 7.477 8.857 1.076 2.1847 0.1061 -0.8316 30453TIP3 OH256463 3.836 8.776 10.942 -0.4809 0.1540 0.4396 30453TIP3 H156464 3.793 8.755 11.025 -0.3815 -0.4335 0.3448 30453TIP3 H256465 3.922 8.809 10.967 -0.0720 -0.9442 0.5477 30454TIP3 OH256466 9.260 10.122 0.316 0.2013 0.0055 0.2444 30454TIP3 H156467 9.337 10.068 0.330 -0.0065 -0.2814 0.3040 30454TIP3 H256468 9.238 10.155 0.403 0.6622 0.6547 0.1226 30455TIP3 OH256469 9.361 6.506 8.859 -0.2220 -0.2586 -0.6489 30455TIP3 H156470 9.453 6.481 8.854 -0.7248 -2.0644 -2.3327 30455TIP3 H256471 9.321 6.439 8.914 -0.6848 -0.0513 -0.7294 30456TIP3 OH256472 4.843 2.598 13.160 -0.2222 -0.1160 -0.0716 30456TIP3 H156473 4.824 2.616 13.068 -1.2115 0.0736 0.1508 30456TIP3 H256474 4.828 2.682 13.204 1.7435 0.2005 0.0688 30457TIP3 OH256475 1.370 7.992 3.941 0.2063 -0.2314 0.0211 30457TIP3 H156476 1.438 7.925 3.941 0.4905 0.0199 -1.4583 30457TIP3 H256477 1.409 8.066 3.894 -1.6211 -0.7212 -2.4896 30458TIP3 OH256478 4.633 10.091 12.909 0.2298 -0.3836 -0.1182 30458TIP3 H156479 4.610 10.147 12.984 0.1670 0.6074 -0.8585 30458TIP3 H256480 4.708 10.134 12.869 -0.3684 -0.3234 -1.2190 30459TIP3 OH256481 4.017 1.677 10.693 -0.4353 -0.0294 0.2468 30459TIP3 H156482 4.067 1.718 10.763 0.7191 0.7831 -0.9975 30459TIP3 H256483 4.080 1.619 10.649 -0.9231 0.0482 -0.5838 30460TIP3 OH256484 11.467 9.525 9.940 0.2305 0.5686 -0.2685 30460TIP3 H156485 11.502 9.468 9.872 -1.1656 -1.0382 0.2876 30460TIP3 H256486 11.522 9.509 10.016 0.1453 0.3268 -0.2566 30461TIP3 OH256487 1.816 2.098 0.623 0.5592 -0.3209 0.0629 30461TIP3 H156488 1.803 2.008 0.652 0.7812 -0.4793 -0.3318 30461TIP3 H256489 1.833 2.147 0.704 -1.1324 -0.3351 0.4641 30462TIP3 OH256490 8.182 6.075 3.806 -0.4080 0.2291 0.6738 30462TIP3 H156491 8.231 6.027 3.740 0.7979 0.2572 1.5188 30462TIP3 H256492 8.244 6.138 3.841 -1.5960 1.5180 0.5133 30463TIP3 OH256493 2.409 2.226 3.205 -0.0464 0.0461 -0.2801 30463TIP3 H156494 2.449 2.147 3.242 0.2873 -0.3461 -1.4425 30463TIP3 H256495 2.360 2.264 3.278 0.8865 -0.5000 0.6618 30464TIP3 OH256496 0.557 2.034 1.376 0.2702 -0.0960 -0.4123 30464TIP3 H156497 0.466 2.063 1.384 0.3449 0.1598 -0.5085 30464TIP3 H256498 0.550 1.944 1.344 0.0078 -0.5507 0.8466 30465TIP3 OH256499 10.138 10.840 9.600 -0.2413 0.6860 0.2487 30465TIP3 H156500 10.221 10.813 9.639 -0.1531 1.3131 0.5128 30465TIP3 H256501 10.134 10.935 9.615 -1.1691 0.6157 0.5556 30466TIP3 OH256502 0.707 9.019 9.561 0.1247 -0.0899 -0.6035 30466TIP3 H156503 0.638 9.084 9.551 -0.3281 0.0463 2.4724 30466TIP3 H256504 0.678 8.964 9.633 1.8103 -2.0086 -1.2858 30467TIP3 OH256505 0.342 8.457 9.722 -0.7030 -0.1255 -0.3919 30467TIP3 H156506 0.307 8.530 9.670 -0.0250 1.1591 0.8813 30467TIP3 H256507 0.273 8.439 9.787 -0.4986 -0.0113 -0.1420 30468TIP3 OH256508 3.506 4.866 12.556 0.0959 0.2541 0.2928 30468TIP3 H156509 3.416 4.881 12.583 -0.0592 -0.4000 0.1337 30468TIP3 H256510 3.554 4.942 12.591 -0.3439 0.1310 1.1869 30469TIP3 OH256511 7.559 2.216 2.003 -0.1960 -0.3092 -0.0384 30469TIP3 H156512 7.646 2.257 2.008 0.2425 -1.3353 1.7396 30469TIP3 H256513 7.575 2.133 1.958 -0.3287 -0.3387 -0.0300 30470TIP3 OH256514 1.460 6.163 0.017 -0.2629 -0.0807 -0.5657 30470TIP3 H156515 1.452 6.257 0.005 1.2128 0.7366 3.2934 30470TIP3 H256516 1.546 6.142 14.216 -0.5218 -0.0244 -1.2696 30471TIP3 OH256517 3.140 1.157 12.818 0.2894 -0.4332 -0.2268 30471TIP3 H156518 3.147 1.189 12.728 -1.3229 2.7875 0.6369 30471TIP3 H256519 3.148 1.236 12.872 -1.9469 -1.7673 2.2944 30472TIP3 OH256520 10.887 11.198 10.214 0.1992 0.2645 0.2126 30472TIP3 H156521 10.818 11.222 10.275 1.2555 -0.4727 1.7860 30472TIP3 H256522 10.965 11.190 10.269 1.4002 0.4231 -1.3895 30473TIP3 OH256523 8.126 1.693 13.759 -0.4902 -0.4609 0.3117 30473TIP3 H156524 8.143 1.608 13.799 -0.6937 -0.7500 -0.2044 30473TIP3 H256525 8.193 1.750 13.795 -0.5977 -0.7426 0.9712 30474TIP3 OH256526 6.283 2.036 0.378 -0.6258 0.1236 0.3199 30474TIP3 H156527 6.279 1.985 0.459 0.4325 1.7138 1.4561 30474TIP3 H256528 6.238 2.118 0.399 1.0574 1.2193 -0.1286 30475TIP3 OH256529 2.696 3.483 10.852 0.0414 0.2013 0.1238 30475TIP3 H156530 2.769 3.423 10.836 0.0854 -0.0135 1.1170 30475TIP3 H256531 2.682 3.525 10.767 -0.2535 -1.5034 -0.7271 30476TIP3 OH256532 0.907 11.723 0.718 0.1085 -0.3795 -0.1575 30476TIP3 H156533 0.993 11.734 0.678 -0.1519 -0.4128 -0.7492 30476TIP3 H256534 0.854 11.680 0.650 -0.5061 0.0759 0.0177 30477TIP3 OH256535 9.696 3.809 10.314 -0.1467 -0.6103 0.1146 30477TIP3 H156536 9.648 3.745 10.366 -0.1731 -1.3583 -0.8150 30477TIP3 H256537 9.747 3.858 10.379 -1.1478 -0.6646 0.9717 30478TIP3 OH256538 7.232 6.247 10.675 0.3526 -0.0558 0.4383 30478TIP3 H156539 7.314 6.275 10.635 0.7965 -0.7803 0.8268 30478TIP3 H256540 7.228 6.297 10.757 0.3061 0.1229 0.3286 30479TIP3 OH256541 3.913 11.233 2.261 -0.0519 -0.0568 -0.4585 30479TIP3 H156542 3.889 11.167 2.326 -1.5512 -0.9236 -1.8525 30479TIP3 H256543 3.988 11.195 2.215 -0.0161 -0.1538 -0.3229 30480TIP3 OH256544 3.015 3.198 12.515 -0.3937 0.1823 -0.0566 30480TIP3 H156545 3.081 3.267 12.523 -0.2587 0.0688 -0.1775 30480TIP3 H256546 2.968 3.219 12.435 0.4638 -0.5497 -0.7838 30481TIP3 OH256547 11.848 2.077 4.780 0.2054 0.8455 0.6755 30481TIP3 H156548 11.795 2.021 4.724 1.6815 -0.2096 0.2815 30481TIP3 H256549 11.813 2.064 4.868 -0.0698 0.0295 0.4450 30482TIP3 OH256550 9.005 6.411 10.138 0.1031 0.0179 -0.0904 30482TIP3 H156551 9.035 6.331 10.095 -2.8899 -0.6699 -1.1467 30482TIP3 H256552 9.016 6.479 10.071 0.1571 -0.0335 -0.1336 30483TIP3 OH256553 7.227 6.871 11.081 -0.0432 -0.3493 0.3141 30483TIP3 H156554 7.175 6.944 11.049 1.2080 0.1480 -0.6426 30483TIP3 H256555 7.162 6.808 11.114 -1.2179 0.3968 -0.4980 30484TIP3 OH256556 0.809 1.262 10.252 -0.3235 -0.7598 -0.0586 30484TIP3 H156557 0.872 1.324 10.215 -0.0280 -0.2240 1.2686 30484TIP3 H256558 0.789 1.202 10.180 1.5086 -0.7955 -0.6062 30485TIP3 OH256559 2.066 6.223 14.051 0.0844 -0.5111 -0.1493 30485TIP3 H156560 1.989 6.248 14.102 0.4816 -2.8876 1.7688 30485TIP3 H256561 2.035 6.150 13.996 0.5745 -0.4111 -0.5647 30486TIP3 OH256562 1.708 7.717 11.927 0.1188 -0.1476 -0.6724 30486TIP3 H156563 1.636 7.777 11.908 0.2928 0.1693 -0.3487 30486TIP3 H256564 1.774 7.772 11.971 1.3165 -0.0174 -2.4906 30487TIP3 OH256565 10.456 0.502 12.102 0.0502 -0.0626 -0.0989 30487TIP3 H156566 10.545 0.512 12.068 0.0986 -2.2128 -0.7383 30487TIP3 H256567 10.400 0.510 12.025 -0.2189 0.0660 0.1086 30488TIP3 OH256568 10.551 6.232 13.649 -0.0518 0.2416 -0.1743 30488TIP3 H156569 10.461 6.227 13.616 -0.2707 0.4400 0.3780 30488TIP3 H256570 10.592 6.301 13.597 0.1711 -0.7042 -1.3139 30489TIP3 OH256571 8.375 11.360 4.183 0.0043 0.4403 0.1430 30489TIP3 H156572 8.352 11.284 4.130 0.3346 -0.3145 1.0518 30489TIP3 H256573 8.353 11.436 4.128 -3.0108 -0.2306 0.2807 30490TIP3 OH256574 2.639 6.873 13.093 0.5259 -0.4045 -0.9201 30490TIP3 H156575 2.680 6.950 13.053 0.8930 0.0385 0.2653 30490TIP3 H256576 2.555 6.905 13.126 0.3434 -0.6986 -1.0990 30491TIP3 OH256577 9.320 8.947 8.475 0.6554 -0.3255 0.4517 30491TIP3 H156578 9.319 9.022 8.415 0.4402 1.0660 2.1468 30491TIP3 H256579 9.410 8.942 8.506 0.4568 -0.2158 1.0419 30492TIP3 OH256580 10.976 0.834 3.127 0.3380 0.1222 0.5448 30492TIP3 H156581 11.031 0.856 3.202 0.6888 1.1391 -0.0062 30492TIP3 H256582 11.037 0.804 3.060 0.0345 -0.6408 0.5910 30493TIP3 OH256583 2.759 11.345 11.353 0.0241 -0.1038 0.4608 30493TIP3 H156584 2.705 11.298 11.289 2.8498 -0.6561 -1.7261 30493TIP3 H256585 2.708 11.422 11.377 -0.9887 0.4397 -2.9668 30494TIP3 OH256586 0.333 7.801 12.871 0.4473 0.2494 0.0072 30494TIP3 H156587 0.389 7.797 12.793 -1.2693 1.8868 -1.4040 30494TIP3 H256588 0.264 7.737 12.854 0.3158 0.2803 0.4164 30495TIP3 OH256589 12.171 6.717 14.031 0.2303 0.1815 0.6640 30495TIP3 H156590 12.143 6.807 14.045 0.0806 0.1606 0.5081 30495TIP3 H256591 12.221 6.695 14.110 -0.8685 -0.0390 1.3204 30496TIP3 OH256592 2.146 3.215 3.403 -0.0436 0.0298 0.1360 30496TIP3 H156593 2.167 3.281 3.469 -0.1395 -0.1323 0.3306 30496TIP3 H256594 2.125 3.265 3.324 1.4731 0.1957 -0.1968 30497TIP3 OH256595 10.761 9.709 10.058 -0.2668 -0.4503 -0.3589 30497TIP3 H156596 10.757 9.766 10.135 -0.1403 -1.5160 0.4664 30497TIP3 H256597 10.773 9.769 9.984 -1.5908 0.6913 0.3110 30498TIP3 OH256598 12.155 8.238 11.440 -0.6083 -1.1515 -0.3654 30498TIP3 H156599 12.146 8.146 11.416 1.7852 -1.5937 0.1820 30498TIP3 H256600 12.245 8.246 11.472 -1.2203 1.0706 1.0324 30499TIP3 OH256601 2.017 11.694 3.011 0.2686 0.1961 0.4439 30499TIP3 H156602 2.077 11.768 3.004 -0.4107 0.8906 1.5297 30499TIP3 H256603 1.997 11.688 3.105 -0.4402 -0.7539 0.2528 30500TIP3 OH256604 6.637 2.311 3.419 0.0843 -0.5052 0.4532 30500TIP3 H156605 6.662 2.219 3.415 0.4185 -0.3998 0.1201 30500TIP3 H256606 6.719 2.359 3.422 -0.0788 -0.1856 -0.0434 30501TIP3 OH256607 7.557 2.438 10.343 0.1476 -0.4484 -0.2315 30501TIP3 H156608 7.475 2.394 10.365 0.4092 -0.4461 0.8200 30501TIP3 H256609 7.617 2.366 10.321 0.4386 -0.6124 1.0186 30502TIP3 OH256610 4.000 10.457 3.817 -0.0313 -0.0689 0.0641 30502TIP3 H156611 4.012 10.535 3.871 3.3055 -0.1922 -0.2770 30502TIP3 H256612 3.974 10.490 3.731 -0.9185 0.4703 0.5321 30503TIP3 OH256613 7.957 11.859 2.616 0.2442 0.0970 0.2970 30503TIP3 H156614 8.002 11.894 2.539 -0.7212 0.6247 -0.0474 30503TIP3 H256615 7.960 11.930 2.680 -3.3123 1.7049 -1.0265 30504TIP3 OH256616 1.799 2.706 13.366 0.6782 0.1424 -0.0849 30504TIP3 H156617 1.733 2.646 13.401 3.3017 -2.8509 0.0861 30504TIP3 H256618 1.854 2.728 13.440 2.4339 -1.0116 -0.9830 30505TIP3 OH256619 11.820 8.764 0.046 -0.1854 0.1738 0.4936 30505TIP3 H156620 11.839 8.858 0.050 -0.7586 0.2718 1.0392 30505TIP3 H256621 11.784 8.751 14.191 3.6751 -0.2900 -1.2304 30506TIP3 OH256622 0.196 7.428 1.094 0.1506 0.1229 0.4928 30506TIP3 H156623 0.127 7.393 1.037 -0.5766 1.8088 0.2726 30506TIP3 H256624 0.219 7.512 1.055 -0.1612 1.2071 2.4896 30507TIP3 OH256625 10.431 9.748 0.957 0.2562 0.3682 -0.4175 30507TIP3 H156626 10.510 9.747 1.011 -0.7528 -0.7309 1.1287 30507TIP3 H256627 10.403 9.656 0.953 -0.0506 0.4953 -2.3499 30508TIP3 OH256628 8.265 3.817 1.781 0.1385 0.2744 0.4986 30508TIP3 H156629 8.178 3.791 1.751 0.0919 0.7537 0.2285 30508TIP3 H256630 8.264 3.912 1.782 0.8978 0.3004 -0.1923 30509TIP3 OH256631 0.344 11.542 0.487 0.0164 -0.2253 -0.0275 30509TIP3 H156632 0.366 11.613 0.427 -0.1914 0.4013 0.6206 30509TIP3 H256633 0.255 11.563 0.516 0.6174 0.2824 1.5904 30510TIP3 OH256634 9.986 12.005 0.059 -0.3128 0.7473 0.1042 30510TIP3 H156635 9.978 12.086 0.109 -1.2784 0.3524 0.6329 30510TIP3 H256636 9.896 11.972 0.052 -0.0355 0.1337 -0.7979 30511TIP3 OH256637 11.281 4.656 4.517 0.0515 -0.0768 0.7762 30511TIP3 H156638 11.333 4.576 4.518 0.2095 0.0141 2.6656 30511TIP3 H256639 11.343 4.726 4.538 -0.2125 0.4849 -0.2280 30512TIP3 OH256640 4.421 10.710 12.469 0.2783 -0.1704 -0.1707 30512TIP3 H156641 4.392 10.798 12.446 2.7997 0.1828 -2.5753 30512TIP3 H256642 4.470 10.720 12.550 0.0086 0.5029 -0.0865 30513TIP3 OH256643 1.293 10.839 1.277 -0.4432 0.3087 -0.6771 30513TIP3 H156644 1.290 10.902 1.349 2.1960 -0.6584 0.4137 30513TIP3 H256645 1.207 10.799 1.277 -1.1154 1.6403 0.7336 30514TIP3 OH256646 3.899 11.563 5.664 0.4399 0.3016 0.4802 30514TIP3 H156647 3.843 11.548 5.740 0.1214 1.0893 0.4043 30514TIP3 H256648 3.977 11.510 5.681 -0.7119 -1.6012 0.1254 30515TIP3 OH256649 3.111 5.510 0.598 -0.1130 -0.7882 0.0871 30515TIP3 H156650 3.047 5.574 0.628 -0.2649 -1.3162 0.9374 30515TIP3 H256651 3.069 5.425 0.614 -0.6063 -1.1154 -2.5372 30516TIP3 OH256652 4.922 1.299 11.754 -0.2242 -0.2374 0.1187 30516TIP3 H156653 4.894 1.243 11.681 -1.0517 -0.2270 0.4080 30516TIP3 H256654 4.843 1.349 11.776 0.2611 0.3752 0.4613 30517TIP3 OH256655 11.310 9.376 10.881 0.3212 0.1262 0.2456 30517TIP3 H156656 11.331 9.421 10.963 -1.1011 0.1314 0.6198 30517TIP3 H256657 11.217 9.390 10.868 0.3585 -0.5737 -0.9630 30518TIP3 OH256658 8.833 4.774 11.838 0.5360 0.1711 0.2408 30518TIP3 H156659 8.859 4.823 11.760 1.5526 -2.4498 -1.1985 30518TIP3 H256660 8.737 4.766 11.831 0.3763 1.7462 0.4263 30519TIP3 OH256661 5.799 7.399 2.003 -0.4755 -0.3245 0.3915 30519TIP3 H156662 5.843 7.351 1.934 -0.1974 -0.5224 0.7085 30519TIP3 H256663 5.851 7.383 2.081 -0.1899 0.7502 0.4378 30520TIP3 OH256664 5.859 1.412 4.590 1.0026 -0.2261 -0.0175 30520TIP3 H156665 5.889 1.498 4.618 1.3078 -0.8866 1.7715 30520TIP3 H256666 5.934 1.374 4.544 1.0668 0.2216 -0.2905 30521TIP3 OH256667 3.795 0.457 3.735 -0.6542 -0.5591 0.4426 30521TIP3 H156668 3.879 0.434 3.695 -2.0771 -0.8869 -2.6412 30521TIP3 H256669 3.800 0.419 3.822 2.7401 0.2795 0.7740 30522TIP3 OH256670 9.046 4.080 2.896 -0.2341 -0.3761 0.4366 30522TIP3 H156671 9.089 4.159 2.929 -1.5526 0.1687 0.9253 30522TIP3 H256672 9.108 4.009 2.915 0.9052 0.5063 0.1235 30523TIP3 OH256673 1.300 10.269 11.087 0.1895 -0.0103 -0.3385 30523TIP3 H156674 1.206 10.282 11.101 -0.2601 -2.3294 -0.6527 30523TIP3 H256675 1.312 10.284 10.993 0.2470 0.7831 -0.2101 30524TIP3 OH256676 5.129 1.072 1.155 -0.2777 0.2448 -0.0694 30524TIP3 H156677 5.129 1.027 1.070 -1.0785 0.4272 -0.1764 30524TIP3 H256678 5.134 1.165 1.132 2.0140 0.2402 0.1650 30525TIP3 OH256679 9.400 5.609 11.139 -0.0092 -0.0940 -0.6200 30525TIP3 H156680 9.343 5.587 11.213 0.5681 0.2846 -0.0499 30525TIP3 H256681 9.433 5.696 11.160 0.1183 0.0383 -1.3582 30526TIP3 OH256682 7.413 6.125 13.329 0.2188 -0.1683 0.1908 30526TIP3 H156683 7.462 6.045 13.344 2.9797 1.4614 0.5756 30526TIP3 H256684 7.345 6.125 13.396 2.3767 -0.5704 2.5289 30527TIP3 OH256685 9.527 6.267 11.566 0.2478 -0.3613 0.1285 30527TIP3 H156686 9.542 6.315 11.647 0.4983 0.1986 -0.2386 30527TIP3 H256687 9.606 6.216 11.552 -0.3762 -1.6025 0.9888 30528TIP3 OH256688 12.145 11.620 12.909 0.2424 -0.0195 -0.3043 30528TIP3 H156689 12.215 11.683 12.890 0.0180 -0.7728 -4.6268 30528TIP3 H256690 12.189 11.549 12.957 1.6525 1.0374 0.0330 30529TIP3 OH256691 4.858 11.340 2.548 -0.0350 0.4190 -0.0792 30529TIP3 H156692 4.932 11.329 2.488 -0.3216 -1.2001 -0.1808 30529TIP3 H256693 4.882 11.289 2.625 -0.8226 0.2891 0.0901 30530TIP3 OH256694 1.384 10.658 12.804 1.2986 -0.0611 -0.1427 30530TIP3 H156695 1.410 10.614 12.723 0.7237 0.2405 -0.4944 30530TIP3 H256696 1.338 10.737 12.776 -0.2233 -0.6939 0.4347 30531TIP3 OH256697 11.279 0.895 10.424 0.5361 0.0879 0.4540 30531TIP3 H156698 11.299 0.802 10.436 -0.1868 -0.1656 -0.1684 30531TIP3 H256699 11.345 0.941 10.475 0.7088 -0.7801 1.0378 30532TIP3 OH256700 3.985 0.980 4.541 0.0528 -1.0040 -0.0923 30532TIP3 H156701 3.979 1.065 4.585 -1.6685 -1.5886 0.8498 30532TIP3 H256702 4.070 0.945 4.569 1.2007 0.7134 -1.1608 30533TIP3 OH256703 7.743 10.353 13.203 -0.1582 -0.0535 0.1660 30533TIP3 H156704 7.782 10.267 13.212 -1.4435 -0.5058 1.7926 30533TIP3 H256705 7.711 10.355 13.113 -1.0672 -1.7022 0.4186 30534TIP3 OH256706 2.032 2.458 0.696 -0.1609 -0.0586 0.1277 30534TIP3 H156707 2.112 2.491 0.737 0.1003 -1.3037 0.6572 30534TIP3 H256708 2.062 2.389 0.637 -0.8663 -0.8508 0.6669 30535TIP3 OH256709 11.550 8.533 1.469 0.4945 -0.6303 -0.3228 30535TIP3 H156710 11.642 8.506 1.471 0.4012 -0.9422 1.0042 30535TIP3 H256711 11.525 8.540 1.561 -0.5894 0.2556 -0.6605 30536TIP3 OH256712 7.508 9.010 13.426 0.0991 0.3470 0.6347 30536TIP3 H156713 7.557 8.978 13.502 -2.2181 2.4743 3.2499 30536TIP3 H256714 7.418 8.981 13.441 -0.1978 -0.5502 -2.2390 30537TIP3 OH256715 10.341 8.492 14.207 0.8420 0.2941 0.4223 30537TIP3 H156716 10.424 8.527 0.006 -0.1206 2.1027 1.1417 30537TIP3 H256717 10.354 8.480 14.113 1.6024 1.5943 0.3382 30538TIP3 OH256718 1.870 0.186 0.623 -0.3377 0.4306 -0.4193 30538TIP3 H156719 1.883 0.092 0.640 -0.2758 0.4577 -0.3122 30538TIP3 H256720 1.917 0.229 0.695 -2.1179 0.5300 0.7313 30539TIP3 OH256721 6.923 8.950 13.891 0.2864 0.4457 -0.0138 30539TIP3 H156722 6.860 9.012 13.927 0.3825 -0.2634 1.4388 30539TIP3 H256723 6.929 8.973 13.798 1.0781 3.2575 0.6272 30540TIP3 OH256724 7.198 11.689 12.101 -0.0657 0.4867 -0.0820 30540TIP3 H156725 7.154 11.700 12.017 -1.2715 1.7552 0.6957 30540TIP3 H256726 7.146 11.739 12.163 -0.2160 -1.8348 1.7986 30541TIP3 OH256727 0.807 3.636 0.974 -0.5216 0.0748 0.0493 30541TIP3 H156728 0.733 3.657 1.031 -1.4015 -0.2570 -0.9228 30541TIP3 H256729 0.870 3.706 0.989 -1.3927 0.8260 0.3101 30542TIP3 OH256730 5.848 5.314 11.627 -0.3154 -0.1519 -0.1763 30542TIP3 H156731 5.813 5.300 11.539 0.8145 1.6210 -0.9585 30542TIP3 H256732 5.941 5.330 11.614 -0.2982 1.1146 1.2320 30543TIP3 OH256733 1.095 12.133 0.158 -0.5208 0.0926 0.1970 30543TIP3 H156734 1.079 12.208 0.102 -2.3136 1.2505 2.1065 30543TIP3 H256735 1.059 12.058 0.111 0.1577 0.6093 -1.1805 30544TIP3 OH256736 6.479 11.566 11.984 -0.5159 0.1165 0.0006 30544TIP3 H156737 6.408 11.530 12.038 0.6370 0.2719 1.6944 30544TIP3 H256738 6.545 11.497 11.982 -0.3956 0.2462 -0.9719 30545TIP3 OH256739 2.785 6.525 12.149 -0.2500 0.1039 -0.2110 30545TIP3 H156740 2.817 6.437 12.132 0.7460 0.2585 0.7629 30545TIP3 H256741 2.702 6.530 12.101 -0.4703 -1.4450 -0.0431 30546TIP3 OH256742 9.035 8.473 3.221 0.1168 0.1438 0.0749 30546TIP3 H156743 8.997 8.522 3.148 2.2105 0.6068 -0.7551 30546TIP3 H256744 8.961 8.460 3.281 -1.0288 2.2387 -0.7752 30547TIP3 OH256745 11.620 5.588 0.586 -0.7513 -0.0036 0.4418 30547TIP3 H156746 11.543 5.621 0.539 -1.2168 -1.6986 -0.0692 30547TIP3 H256747 11.676 5.665 0.596 -1.1832 0.7017 -1.8303 30548TIP3 OH256748 11.696 8.537 12.677 -0.4205 0.0400 0.2196 30548TIP3 H156749 11.763 8.469 12.689 -1.3837 -1.0025 -0.1541 30548TIP3 H256750 11.708 8.596 12.751 -0.5149 -1.3589 1.3931 30549TIP3 OH256751 10.155 7.007 0.546 -0.3424 0.2992 -0.6334 30549TIP3 H156752 10.158 6.964 0.461 0.4725 2.2191 -1.6298 30549TIP3 H256753 10.063 7.027 0.560 -0.7993 -2.0061 0.0313 30550TIP3 OH256754 0.278 6.638 4.014 0.0360 -0.5603 0.0098 30550TIP3 H156755 0.226 6.573 3.966 -2.2389 1.3941 -0.3643 30550TIP3 H256756 0.298 6.597 4.097 0.9560 -2.6875 -1.1843 30551TIP3 OH256757 6.160 4.150 12.022 0.0723 -0.3620 -0.6734 30551TIP3 H156758 6.096 4.096 12.069 1.2727 -0.4011 1.0101 30551TIP3 H256759 6.196 4.092 11.955 0.1441 -1.1376 0.0257 30552TIP3 OH256760 4.512 5.707 1.477 -0.1468 -0.3666 -0.6860 30552TIP3 H156761 4.604 5.728 1.494 -0.0659 -0.4516 -1.0063 30552TIP3 H256762 4.477 5.785 1.435 -0.5057 0.0794 0.3949 30553TIP3 OH256763 3.777 4.689 12.551 -0.0968 -0.4525 0.1013 30553TIP3 H156764 3.767 4.784 12.555 -0.0248 -0.4817 1.2436 30553TIP3 H256765 3.871 4.675 12.553 0.0063 -0.5074 -2.0635 30554TIP3 OH256766 10.134 4.401 9.367 0.5902 -0.0493 -0.2287 30554TIP3 H156767 10.068 4.333 9.381 0.1616 -0.1568 -2.4463 30554TIP3 H256768 10.210 4.355 9.332 0.6285 0.4844 -0.8768 30555TIP3 OH256769 4.528 2.608 11.782 0.0972 0.4303 0.2025 30555TIP3 H156770 4.602 2.627 11.840 0.0133 0.4168 0.3142 30555TIP3 H256771 4.451 2.618 11.837 -0.1687 2.9977 -0.5382 30556TIP3 OH256772 11.499 8.964 13.572 -0.6919 0.4127 -0.0353 30556TIP3 H156773 11.453 8.881 13.561 -2.0885 0.9802 1.1330 30556TIP3 H256774 11.575 8.943 13.627 -0.7236 -0.1879 -0.2177 30557TIP3 OH256775 1.726 11.852 10.246 -0.4183 -0.1000 0.1833 30557TIP3 H156776 1.728 11.765 10.285 -0.9782 0.2296 0.9574 30557TIP3 H256777 1.812 11.889 10.268 -0.4095 -0.2305 0.3750 30558TIP3 OH256778 3.042 3.395 13.830 0.3463 0.0744 0.4226 30558TIP3 H156779 2.991 3.469 13.864 -1.1368 -2.0123 3.0622 30558TIP3 H256780 2.983 3.320 13.837 2.9820 -2.0712 1.3931 30559TIP3 OH256781 3.014 1.626 9.113 0.5457 0.0159 0.2480 30559TIP3 H156782 3.107 1.621 9.136 -0.0323 -0.4955 2.7485 30559TIP3 H256783 2.991 1.538 9.083 0.5511 -0.2783 1.0815 30560TIP3 OH256784 3.100 5.427 11.841 0.1505 0.5344 0.2785 30560TIP3 H156785 3.064 5.409 11.928 1.1732 2.3117 1.1161 30560TIP3 H256786 3.024 5.457 11.790 -0.0247 2.0572 1.3649 30561TIP3 OH256787 8.884 2.599 4.548 0.0114 -0.5256 0.2837 30561TIP3 H156788 8.914 2.687 4.526 0.0656 -0.4726 0.5674 30561TIP3 H256789 8.864 2.559 4.463 0.9049 -0.5740 0.0824 30562TIP3 OH256790 4.827 11.979 1.938 0.4197 0.2719 0.5810 30562TIP3 H156791 4.783 11.894 1.940 -0.7859 0.8243 -0.6907 30562TIP3 H256792 4.773 12.036 1.994 0.7489 0.4165 0.7569 30563TIP3 OH256793 6.753 5.237 10.326 -0.2012 -0.6207 -0.4507 30563TIP3 H156794 6.762 5.197 10.413 -2.7181 -1.6623 -0.6006 30563TIP3 H256795 6.784 5.170 10.265 -1.1767 -1.0218 -0.5099 30564TIP3 OH256796 8.485 0.821 10.720 0.3203 -0.3441 -0.1332 30564TIP3 H156797 8.535 0.794 10.797 0.4696 -0.8787 -0.4122 30564TIP3 H256798 8.545 0.877 10.671 0.5728 -0.7894 -0.3443 30565TIP3 OH256799 4.200 10.484 4.244 0.2469 -0.5250 0.1813 30565TIP3 H156800 4.251 10.483 4.163 0.5175 -0.2008 0.3476 30565TIP3 H256801 4.254 10.437 4.307 -0.2203 -1.2927 0.0261 30566TIP3 OH256802 8.102 9.664 10.849 0.0729 0.3974 0.4308 30566TIP3 H156803 8.092 9.759 10.855 1.2851 0.4347 2.5671 30566TIP3 H256804 8.092 9.632 10.938 -0.5234 -1.5496 -0.2643 30567TIP3 OH256805 0.640 3.804 13.786 0.4195 0.2845 0.1207 30567TIP3 H156806 0.679 3.795 13.873 -0.0936 -0.1073 0.3196 30567TIP3 H256807 0.548 3.825 13.803 0.4393 0.7729 -0.3339 30568TIP3 OH256808 2.047 6.517 4.775 0.2206 -0.2741 -0.0603 30568TIP3 H156809 2.120 6.561 4.818 -0.3411 -1.8333 2.6560 30568TIP3 H256810 1.969 6.558 4.812 -0.3134 -0.1325 -1.2935 30569TIP3 OH256811 11.479 3.069 3.973 -0.0321 0.4378 0.2248 30569TIP3 H156812 11.563 3.085 4.015 0.0190 0.4963 0.1000 30569TIP3 H256813 11.415 3.072 4.045 0.0398 0.6677 0.2818 30570TIP3 OH256814 8.787 10.732 10.546 -0.3027 -0.1258 -0.6835 30570TIP3 H156815 8.799 10.643 10.512 -0.9828 0.3308 -2.2383 30570TIP3 H256816 8.738 10.721 10.627 0.0571 -1.2013 -0.6003 30571TIP3 OH256817 10.937 6.465 0.318 -0.2241 1.0300 0.4866 30571TIP3 H156818 10.855 6.461 0.367 -0.0921 -2.0042 0.6785 30571TIP3 H256819 11.004 6.437 0.381 0.4146 0.1365 -0.5520 30572TIP3 OH256820 7.787 0.752 3.544 -0.1349 -0.0659 -0.5805 30572TIP3 H156821 7.828 0.838 3.544 0.0209 -0.1246 -1.7533 30572TIP3 H256822 7.727 0.754 3.619 -0.3929 1.1938 -0.7962 30573TIP3 OH256823 11.785 9.115 1.276 0.3071 0.0716 0.0640 30573TIP3 H156824 11.830 9.061 1.341 0.1044 0.8718 0.8846 30573TIP3 H256825 11.828 9.094 1.193 0.8378 -0.6631 0.5151 30574TIP3 OH256826 6.830 7.609 2.070 0.3710 -0.2308 -0.1261 30574TIP3 H156827 6.768 7.660 2.122 -3.1857 -1.7394 -2.4765 30574TIP3 H256828 6.888 7.569 2.134 -0.3688 2.0913 2.1732 30575TIP3 OH256829 5.183 10.352 0.586 0.2537 -0.3624 -0.3573 30575TIP3 H156830 5.092 10.333 0.608 0.4534 -0.1673 0.6537 30575TIP3 H256831 5.205 10.290 0.516 -0.0270 -1.7800 0.7936 30576TIP3 OH256832 0.399 9.180 0.013 -0.8038 0.1653 -0.5847 30576TIP3 H156833 0.341 9.233 0.067 -0.5924 0.8388 -1.0118 30576TIP3 H256834 0.368 9.191 14.157 -1.1847 -0.9922 -0.6171 30577TIP3 OH256835 3.714 8.126 9.882 0.0658 0.1301 -0.1218 30577TIP3 H156836 3.662 8.045 9.887 -0.1983 0.3291 0.4243 30577TIP3 H256837 3.799 8.098 9.847 -0.0507 -0.3681 -0.0136 30578TIP3 OH256838 9.719 1.883 3.941 0.0186 0.5401 0.3249 30578TIP3 H156839 9.693 1.797 3.908 1.2257 0.0654 0.5304 30578TIP3 H256840 9.779 1.917 3.874 -0.4180 1.2056 0.2681 30579TIP3 OH256841 9.802 6.340 10.792 -0.2832 -0.2408 0.1093 30579TIP3 H156842 9.846 6.258 10.770 2.0888 1.1217 -0.6245 30579TIP3 H256843 9.816 6.349 10.886 2.2041 0.7277 -0.2812 30580TIP3 OH256844 9.814 3.426 5.232 0.8538 -0.1831 -0.2206 30580TIP3 H156845 9.883 3.490 5.219 2.4055 -2.1211 -2.3972 30580TIP3 H256846 9.790 3.399 5.143 0.1365 -2.4352 0.5862 30581TIP3 OH256847 4.025 11.047 4.095 -0.2863 0.0531 -0.2672 30581TIP3 H156848 4.038 11.020 4.004 0.9038 -0.0909 -0.0644 30581TIP3 H256849 4.080 11.125 4.104 0.1304 -0.3287 0.5152 30582TIP3 OH256850 2.390 10.822 2.743 0.2152 -0.2348 0.6500 30582TIP3 H156851 2.341 10.812 2.825 0.4860 0.3785 0.8925 30582TIP3 H256852 2.424 10.911 2.746 1.3236 -0.6296 0.4731 30583TIP3 OH256853 9.972 8.177 11.144 0.4874 -0.0734 -0.2905 30583TIP3 H156854 9.993 8.203 11.234 -1.5457 -1.0485 0.5333 30583TIP3 H256855 9.905 8.240 11.117 1.0773 0.2057 -1.1494 30584TIP3 OH256856 9.061 3.564 12.834 -0.0123 0.1296 0.8982 30584TIP3 H156857 9.104 3.587 12.752 -1.3129 -0.4235 0.0375 30584TIP3 H256858 9.018 3.644 12.863 0.6709 0.3966 1.1983 30585TIP3 OH256859 3.538 8.841 4.136 -0.0270 0.7253 -0.3676 30585TIP3 H156860 3.620 8.840 4.088 0.8972 -3.5638 0.8486 30585TIP3 H256861 3.472 8.813 4.073 -0.2107 1.9727 -0.7673 30586TIP3 OH256862 1.952 6.494 13.766 0.4718 -0.4492 -0.1214 30586TIP3 H156863 2.007 6.416 13.773 -0.1331 -1.1020 -2.0603 30586TIP3 H256864 1.967 6.541 13.848 2.4244 -1.5621 0.2272 30587TIP3 OH256865 6.702 2.048 3.376 -0.2871 -0.0412 0.1589 30587TIP3 H156866 6.697 2.020 3.284 0.4118 0.3788 -0.0162 30587TIP3 H256867 6.653 1.982 3.424 -2.0759 0.5683 -0.6993 30588TIP3 OH256868 0.297 2.911 9.802 -0.0225 0.2067 0.2660 30588TIP3 H156869 0.380 2.879 9.836 -0.9366 -1.8037 0.7642 30588TIP3 H256870 0.305 3.006 9.804 2.1644 0.0646 0.4912 30589TIP3 OH256871 7.374 9.250 11.460 -0.4437 0.0275 -0.4682 30589TIP3 H156872 7.392 9.234 11.368 0.2869 -0.1129 -0.3104 30589TIP3 H256873 7.371 9.345 11.468 1.6961 0.1375 -0.2704 30590TIP3 OH256874 2.204 11.098 1.868 -0.6388 -0.5735 -0.3607 30590TIP3 H156875 2.273 11.060 1.922 0.0786 -1.0268 -1.5466 30590TIP3 H256876 2.243 11.178 1.832 -1.5240 0.3769 0.6999 30591TIP3 OH256877 1.418 5.081 9.324 -0.1465 -0.0722 0.4475 30591TIP3 H156878 1.349 5.064 9.389 -0.6357 -2.8331 -0.6428 30591TIP3 H256879 1.483 5.012 9.340 1.1631 0.9769 -0.1576 30592TIP3 OH256880 6.629 4.476 14.107 -0.5690 0.3287 0.1120 30592TIP3 H156881 6.542 4.485 14.146 -0.5755 -1.2467 0.5495 30592TIP3 H256882 6.686 4.525 14.166 -1.2533 2.3138 -0.7714 30593TIP3 OH256883 3.608 11.125 9.845 0.0694 -0.1457 -0.1602 30593TIP3 H156884 3.558 11.192 9.893 1.6713 0.7721 0.3043 30593TIP3 H256885 3.675 11.096 9.907 2.2421 1.1194 -1.7981 30594TIP3 OH256886 6.521 9.421 2.549 0.2793 -0.3927 0.0545 30594TIP3 H156887 6.555 9.496 2.598 1.0933 0.5159 -1.7989 30594TIP3 H256888 6.591 9.398 2.489 -1.4221 0.0051 -2.2418 30595TIP3 OH256889 0.830 5.417 12.800 -0.7062 0.1973 -0.1109 30595TIP3 H156890 0.912 5.464 12.818 0.8810 -2.1113 -0.8019 30595TIP3 H256891 0.764 5.485 12.796 1.0175 2.0865 1.3735 30596TIP3 OH256892 11.176 1.970 1.136 0.3537 0.8811 -0.0512 30596TIP3 H156893 11.266 1.942 1.127 1.0636 3.0315 -0.3131 30596TIP3 H256894 11.171 2.051 1.085 -1.3228 1.5805 1.1267 30597TIP3 OH256895 10.855 4.959 13.672 0.5637 0.4488 0.7535 30597TIP3 H156896 10.925 4.911 13.715 -0.0463 0.9020 2.3509 30597TIP3 H256897 10.898 5.035 13.633 1.0815 0.3113 1.0473 30598TIP3 OH256898 5.974 4.358 9.960 -0.0502 0.1834 -0.0627 30598TIP3 H156899 5.965 4.265 9.978 0.1124 -0.2899 -2.1299 30598TIP3 H256900 5.987 4.398 10.045 3.4061 -2.0867 0.6870 30599TIP3 OH256901 2.433 3.570 12.634 -0.1973 0.2641 -0.6426 30599TIP3 H156902 2.446 3.475 12.646 -0.4580 0.3542 0.3901 30599TIP3 H256903 2.521 3.605 12.627 -0.0622 0.0559 -0.0720 30600TIP3 OH256904 8.143 9.534 9.530 0.4129 1.0218 -0.5081 30600TIP3 H156905 8.098 9.558 9.449 -0.0686 0.9073 -0.2775 30600TIP3 H256906 8.210 9.471 9.502 0.7137 1.5107 -0.9105 30601TIP3 OH256907 8.524 0.040 0.767 -0.7980 -0.0960 -0.7121 30601TIP3 H156908 8.560 0.122 0.734 2.2967 -0.6622 0.8702 30601TIP3 H256909 8.441 0.065 0.808 -0.4457 2.0408 -1.1655 30602TIP3 OH256910 11.339 11.499 10.133 0.4001 0.5289 0.0622 30602TIP3 H156911 11.409 11.497 10.067 0.0980 -0.5780 -0.2437 30602TIP3 H256912 11.354 11.580 10.181 -1.1416 3.1071 -3.3249 30603TIP3 OH256913 6.130 10.252 9.474 -0.2150 -0.1277 -0.0925 30603TIP3 H156914 6.074 10.238 9.398 0.6655 -1.1336 -0.5851 30603TIP3 H256915 6.137 10.166 9.515 1.6705 -0.2406 -0.5629 30604TIP3 OH256916 9.274 5.637 0.481 0.1525 -0.3895 0.1408 30604TIP3 H156917 9.352 5.640 0.427 -0.0070 0.2164 -0.0650 30604TIP3 H256918 9.276 5.717 0.533 0.3002 -0.9543 1.0444 30605TIP3 OH256919 3.917 8.302 5.690 -0.0021 0.3683 -0.5234 30605TIP3 H156920 3.825 8.291 5.711 0.3243 -1.6164 0.0600 30605TIP3 H256921 3.923 8.391 5.655 -1.7762 1.2839 1.2641 30606TIP3 OH256922 7.085 4.900 11.401 0.2137 0.4709 -0.0073 30606TIP3 H156923 7.029 4.889 11.325 0.5502 -2.3390 0.0525 30606TIP3 H256924 7.028 4.937 11.468 -0.9189 -0.0081 -0.6755 30607TIP3 OH256925 7.260 10.277 0.306 -0.6477 0.3650 0.5098 30607TIP3 H156926 7.339 10.305 0.352 1.0680 0.0188 -1.9933 30607TIP3 H256927 7.255 10.183 0.320 -0.6232 0.3945 0.7048 30608TIP3 OH256928 6.053 12.199 12.793 0.5041 0.2513 -0.2608 30608TIP3 H156929 6.091 12.111 12.794 -2.8777 -1.3977 1.6551 30608TIP3 H256930 6.103 12.248 12.857 -0.2305 -1.7357 1.9742 30609TIP3 OH256931 1.922 2.870 2.867 -0.1209 0.1167 -0.1622 30609TIP3 H156932 1.996 2.927 2.845 1.1605 -1.5243 -0.2967 30609TIP3 H256933 1.962 2.791 2.901 -1.8822 -0.3578 0.9245 30610TIP3 OH256934 9.334 10.442 5.129 -0.0803 0.3510 0.1340 30610TIP3 H156935 9.316 10.443 5.035 0.3465 -0.8206 0.0262 30610TIP3 H256936 9.288 10.365 5.162 0.0234 0.5808 0.8417 30611TIP3 OH256937 2.916 7.135 11.081 0.0500 0.7228 0.1842 30611TIP3 H156938 2.839 7.110 11.131 -0.8155 -0.3533 -1.5732 30611TIP3 H256939 2.890 7.215 11.036 -0.2739 0.0928 -0.7975 30612TIP3 OH256940 9.329 5.110 12.286 0.1137 -0.1267 -0.3576 30612TIP3 H156941 9.356 5.147 12.370 0.9566 -0.8023 -0.3123 30612TIP3 H256942 9.384 5.032 12.276 -0.6465 -0.5812 -1.0902 30613TIP3 OH256943 11.911 7.316 2.781 0.0190 0.3869 0.2074 30613TIP3 H156944 11.983 7.350 2.833 -0.9854 1.3694 1.0102 30613TIP3 H256945 11.897 7.227 2.814 -0.7412 1.0669 1.8081 30614TIP3 OH256946 6.918 8.420 14.103 0.5048 -0.1986 -0.0029 30614TIP3 H156947 6.878 8.453 14.183 0.0560 0.8641 -0.6389 30614TIP3 H256948 7.007 8.396 14.129 0.5191 0.5830 0.7197 30615TIP3 OH256949 9.100 3.110 12.195 -0.2171 0.2627 -0.2153 30615TIP3 H156950 9.022 3.098 12.141 0.9495 -0.2060 -1.8552 30615TIP3 H256951 9.101 3.033 12.252 -0.6015 -0.0477 -0.6180 30616TIP3 OH256952 6.319 2.126 13.699 0.0840 -0.0966 0.1823 30616TIP3 H156953 6.302 2.060 13.767 3.0991 -0.6622 0.5181 30616TIP3 H256954 6.258 2.103 13.628 -1.5062 -0.9222 1.7487 30617TIP3 OH256955 3.030 7.868 3.488 -0.4070 0.7285 0.0731 30617TIP3 H156956 3.062 7.926 3.556 -0.6751 -0.4141 1.2232 30617TIP3 H256957 3.057 7.909 3.406 1.6108 1.1780 0.9089 30618TIP3 OH256958 9.044 5.571 0.278 0.1236 -0.5368 0.2235 30618TIP3 H156959 8.976 5.563 0.211 0.3709 -0.0780 -0.0941 30618TIP3 H256960 9.118 5.612 0.232 -1.1226 3.9151 1.6407 30619TIP3 OH256961 2.972 11.209 5.007 0.8094 -0.0296 0.0133 30619TIP3 H156962 2.932 11.124 5.025 0.0010 0.0368 -1.3553 30619TIP3 H256963 2.989 11.246 5.093 2.1688 -2.0112 0.6745 30620TIP3 OH256964 7.534 5.288 9.447 0.1289 -0.3771 -0.2870 30620TIP3 H156965 7.578 5.301 9.532 5.2444 -0.5471 -2.5335 30620TIP3 H256966 7.583 5.218 9.405 -1.9246 -0.0509 -3.5784 30621TIP3 OH256967 3.244 7.638 9.803 0.0154 0.0846 0.6046 30621TIP3 H156968 3.223 7.693 9.878 1.4227 2.2874 -0.4833 30621TIP3 H256969 3.328 7.597 9.826 -1.1372 -1.8896 1.5026 30622TIP3 OH256970 9.892 0.597 14.159 0.5100 -0.3150 0.2948 30622TIP3 H156971 9.854 0.682 14.137 -0.0808 -1.1387 -2.2169 30622TIP3 H256972 9.986 0.608 14.143 0.8517 0.5304 2.4935 30623TIP3 OH256973 2.969 1.143 4.679 -0.5237 0.2912 0.7983 30623TIP3 H156974 3.058 1.119 4.705 -0.0391 -0.0795 -1.0916 30623TIP3 H256975 2.978 1.229 4.639 -1.2192 0.7406 1.5677 30624TIP3 OH256976 9.544 4.423 12.875 -0.3737 0.3989 -0.6739 30624TIP3 H156977 9.607 4.489 12.906 -0.2992 -0.0184 0.0759 30624TIP3 H256978 9.559 4.419 12.780 0.3761 0.6673 -0.5740 30625TIP3 OH256979 7.578 9.435 9.941 -0.6424 0.1403 -0.3749 30625TIP3 H156980 7.549 9.348 9.969 -0.1986 -0.2005 -0.9508 30625TIP3 H256981 7.665 9.444 9.980 -0.5432 0.1771 -0.6027 30626TIP3 OH256982 8.886 2.403 8.909 0.0179 -0.3202 -0.3810 30626TIP3 H156983 8.842 2.485 8.888 -1.7470 -1.2596 -0.6401 30626TIP3 H256984 8.941 2.385 8.832 0.5367 0.6753 -0.2539 30627TIP3 OH256985 3.571 8.187 3.522 -0.4252 0.7996 0.1869 30627TIP3 H156986 3.571 8.174 3.617 -2.2635 0.8872 0.2331 30627TIP3 H256987 3.658 8.220 3.503 1.4294 -2.8984 1.2835 30628TIP3 OH256988 10.402 3.407 11.825 -0.0937 -0.6099 0.3531 30628TIP3 H156989 10.411 3.324 11.778 0.9409 -0.7445 0.7686 30628TIP3 H256990 10.488 3.448 11.819 -0.5786 0.4177 0.2038 30629TIP3 OH256991 7.486 10.237 10.218 -0.0519 -0.1448 -0.5846 30629TIP3 H156992 7.466 10.270 10.131 -1.2768 0.2823 -0.1622 30629TIP3 H256993 7.454 10.304 10.278 -0.3929 -1.0074 0.2300 30630TIP3 OH256994 6.994 3.718 12.744 -0.0065 -0.2467 0.5733 30630TIP3 H156995 7.006 3.722 12.649 0.5045 -0.7163 0.6128 30630TIP3 H256996 6.963 3.628 12.760 -1.4469 0.2465 0.7117 30631TIP3 OH256997 4.988 10.113 11.880 0.8005 -0.0534 0.0762 30631TIP3 H156998 4.948 10.057 11.814 1.7857 -0.2014 -0.4222 30631TIP3 H256999 4.916 10.164 11.917 0.4464 1.5545 -2.5729 30632TIP3 OH257000 9.563 9.511 2.709 0.3888 -0.0030 0.1845 30632TIP3 H157001 9.600 9.599 2.699 -0.6212 0.4233 0.0934 30632TIP3 H257002 9.612 9.473 2.782 2.9022 -0.5046 -1.6331 30633TIP3 OH257003 2.665 3.277 3.709 0.1789 0.8925 -0.0718 30633TIP3 H157004 2.587 3.230 3.739 -0.0828 0.7571 -0.9316 30633TIP3 H257005 2.654 3.366 3.741 0.3547 0.5450 1.0066 30634TIP3 OH257006 5.158 10.432 4.317 0.0521 0.3600 -0.0893 30634TIP3 H157007 5.219 10.369 4.279 -0.9429 -0.3596 -0.5614 30634TIP3 H257008 5.182 10.437 4.409 -0.9080 -2.0622 0.3644 30635TIP3 OH257009 2.351 5.069 2.203 -1.1392 -0.0930 -0.3838 30635TIP3 H157010 2.375 5.129 2.132 -0.7658 0.8458 0.4966 30635TIP3 H257011 2.381 5.114 2.283 0.9313 -2.3230 0.2087 30636TIP3 OH257012 7.860 0.942 0.136 -0.3152 -0.0407 -0.2738 30636TIP3 H157013 7.818 0.941 0.050 0.9649 2.5695 -1.0012 30636TIP3 H257014 7.875 1.034 0.156 0.9187 -0.6407 2.0306 30637TIP3 OH257015 7.477 11.980 2.725 0.5348 -0.4262 -0.0526 30637TIP3 H157016 7.387 11.947 2.729 -0.0251 1.0388 -0.0482 30637TIP3 H257017 7.526 11.909 2.684 -0.2659 -1.9749 1.5242 30638TIP3 OH257018 10.126 3.025 11.867 -0.3291 -0.1082 -0.9490 30638TIP3 H157019 10.207 3.057 11.906 -0.3884 -1.3297 0.2566 30638TIP3 H257020 10.141 2.931 11.854 -2.2039 -0.7930 1.1693 30639TIP3 OH257021 6.908 5.248 4.351 -0.4708 0.3592 0.2608 30639TIP3 H157022 6.893 5.262 4.258 0.7107 0.6715 0.1016 30639TIP3 H257023 6.965 5.320 4.378 5.0876 -3.2194 -0.3879 30640TIP3 OH257024 3.709 10.774 3.209 -0.3574 -0.6669 -0.1741 30640TIP3 H157025 3.682 10.760 3.118 1.1454 1.2869 -1.0017 30640TIP3 H257026 3.803 10.794 3.203 -0.2507 -0.4049 1.8143 30641TIP3 OH257027 2.403 3.715 9.218 0.0241 0.3673 0.3417 30641TIP3 H157028 2.382 3.765 9.138 -1.5560 0.2745 0.6608 30641TIP3 H257029 2.454 3.640 9.187 1.4363 1.5316 -0.2817 30642TIP3 OH257030 4.718 3.980 2.645 0.4397 0.0728 -0.2033 30642TIP3 H157031 4.799 3.980 2.695 0.3389 -0.1839 -0.0387 30642TIP3 H257032 4.681 4.068 2.659 -0.3860 -0.4956 1.4822 30643TIP3 OH257033 10.714 3.776 11.369 -0.0065 0.1351 -0.3178 30643TIP3 H157034 10.704 3.745 11.459 -2.5415 -0.0180 -0.5733 30643TIP3 H257035 10.803 3.810 11.365 0.6052 -1.0220 1.8710 30644TIP3 OH257036 6.349 9.706 9.861 0.0011 0.0362 -0.1008 30644TIP3 H157037 6.309 9.619 9.873 0.8762 -0.2766 0.6611 30644TIP3 H257038 6.275 9.766 9.854 -0.6812 -0.2722 3.0609 30645TIP3 OH257039 9.850 11.675 0.104 -0.5253 -0.1439 -0.1444 30645TIP3 H157040 9.912 11.673 0.031 2.0962 -0.2303 1.9140 30645TIP3 H257041 9.775 11.722 0.070 1.5220 1.8921 -2.2458 30646TIP3 OH257042 1.270 0.989 11.454 -0.4348 0.1418 -0.3730 30646TIP3 H157043 1.353 1.008 11.499 0.1849 0.5272 -1.6266 30646TIP3 H257044 1.262 0.893 11.459 0.3170 0.0559 -0.6051 30647TIP3 OH257045 6.763 4.562 4.698 -0.2244 0.0588 0.0170 30647TIP3 H157046 6.752 4.576 4.792 0.2259 1.0393 -0.0623 30647TIP3 H257047 6.677 4.537 4.666 -0.0590 -1.9175 0.9419 30648TIP3 OH257048 0.125 0.801 3.912 -0.4372 -0.4006 -0.6306 30648TIP3 H157049 0.095 0.838 3.995 1.0640 -0.2879 -0.1021 30648TIP3 H257050 0.080 0.853 3.845 -1.3683 -0.2331 0.1081 30649TIP3 OH257051 8.254 9.259 2.236 -0.1590 0.1258 0.0793 30649TIP3 H157052 8.198 9.312 2.179 0.6267 -0.5821 -1.4044 30649TIP3 H257053 8.278 9.319 2.307 -0.7162 1.2294 -0.6212 30650TIP3 OH257054 8.095 5.749 12.765 0.1404 -0.1641 0.1429 30650TIP3 H157055 8.187 5.722 12.756 0.4658 1.1632 -0.6777 30650TIP3 H257056 8.094 5.801 12.845 -0.0439 -0.7235 0.5121 30651TIP3 OH257057 4.747 6.611 2.150 -0.7683 0.1393 0.3339 30651TIP3 H157058 4.707 6.669 2.085 -0.4173 -0.6681 -0.6369 30651TIP3 H257059 4.674 6.582 2.205 -1.2248 0.1289 -0.2680 30652TIP3 OH257060 9.453 1.819 3.843 0.7253 0.1605 -0.9657 30652TIP3 H157061 9.359 1.823 3.859 1.0035 -1.3076 1.4155 30652TIP3 H257062 9.460 1.780 3.755 -0.9087 -2.3072 -0.1090 30653TIP3 OH257063 8.916 9.799 9.251 -0.1879 -0.4407 0.8007 30653TIP3 H157064 8.944 9.847 9.173 0.7893 -0.0368 1.3873 30653TIP3 H257065 8.983 9.817 9.316 -0.6624 -1.2837 1.5507 30654TIP3 OH257066 3.793 9.473 13.061 0.1406 -0.0681 0.2356 30654TIP3 H157067 3.779 9.564 13.036 1.8605 -0.1908 -1.5138 30654TIP3 H257068 3.888 9.465 13.069 0.0888 -1.8491 -0.3467 30655TIP3 OH257069 7.266 2.185 2.769 0.0124 0.2199 0.2022 30655TIP3 H157070 7.337 2.120 2.771 -1.7713 -1.8610 0.3645 30655TIP3 H257071 7.216 2.162 2.691 -0.0145 2.2274 -0.4186 30656TIP3 OH257072 2.579 4.058 2.959 -0.0154 0.0516 -0.6584 30656TIP3 H157073 2.508 4.108 3.000 -0.8392 -1.6840 0.1397 30656TIP3 H257074 2.538 4.015 2.884 1.0519 1.7367 -2.2733 30657TIP3 OH257075 6.185 2.200 8.959 0.0898 0.0700 -0.2076 30657TIP3 H157076 6.248 2.140 8.998 -0.1168 0.2173 0.3638 30657TIP3 H257077 6.234 2.246 8.891 0.6083 0.2118 0.2557 30658TIP3 OH257078 8.548 11.923 10.956 -0.6031 0.2849 0.1642 30658TIP3 H157079 8.480 11.990 10.944 -0.2142 0.8812 1.1525 30658TIP3 H257080 8.556 11.915 11.051 0.5216 0.0220 0.0555 30659TIP3 OH257081 5.393 7.427 12.869 0.3941 0.0796 -0.6814 30659TIP3 H157082 5.420 7.516 12.890 -1.1665 0.2193 1.0096 30659TIP3 H257083 5.471 7.386 12.831 2.0596 1.2733 1.2765 30660TIP3 OH257084 4.111 12.018 5.622 0.0152 0.1556 0.4594 30660TIP3 H157085 4.062 11.949 5.576 -1.9065 1.2898 0.6584 30660TIP3 H257086 4.107 12.093 5.563 0.0451 0.7746 1.2356 30661TIP3 OH257087 8.471 4.623 11.993 -0.1772 -0.5925 -0.4685 30661TIP3 H157088 8.519 4.697 12.029 -1.4474 -0.1189 0.3467 30661TIP3 H257089 8.442 4.652 11.907 -2.0830 0.5715 0.4832 30662TIP3 OH257090 1.591 1.277 12.466 0.0339 0.1652 0.6032 30662TIP3 H157091 1.534 1.353 12.476 0.6160 0.6195 0.4630 30662TIP3 H257092 1.576 1.225 12.545 0.3899 0.9239 1.1736 30663TIP3 OH257093 6.185 11.410 10.398 0.0000 -0.3402 -0.1065 30663TIP3 H157094 6.187 11.486 10.340 0.3788 -1.3793 -1.5201 30663TIP3 H257095 6.092 11.387 10.406 0.0563 -1.7749 -2.5593 30664TIP3 OH257096 8.338 9.609 1.938 0.0464 0.3187 0.2594 30664TIP3 H157097 8.346 9.547 1.865 0.8494 -0.1907 0.7564 30664TIP3 H257098 8.292 9.684 1.901 -0.0054 -0.1397 -0.6387 30665TIP3 OH257099 12.030 8.112 13.952 0.8121 0.0424 -0.0344 30665TIP3 H157100 12.117 8.151 13.960 0.8890 -0.3505 1.1458 30665TIP3 H257101 12.018 8.062 14.032 0.0335 -1.0161 -0.7794 30666TIP3 OH257102 6.495 4.653 2.224 -0.4465 0.1319 0.0742 30666TIP3 H157103 6.562 4.595 2.259 -0.0750 0.6990 0.3099 30666TIP3 H257104 6.435 4.595 2.178 0.4745 -0.3251 -0.5775 30667TIP3 OH257105 1.717 0.774 13.257 0.3239 -0.2345 0.2060 30667TIP3 H157106 1.707 0.729 13.341 -0.5867 0.2553 0.3775 30667TIP3 H257107 1.748 0.861 13.281 0.3746 -0.1984 0.0083 30668TIP3 OH257108 3.864 4.994 3.886 -0.6557 -0.9209 -0.1073 30668TIP3 H157109 3.850 5.032 3.799 0.5770 -2.0186 -0.8118 30668TIP3 H257110 3.907 5.063 3.935 1.7352 -1.3663 -1.4295 30669TIP3 OH257111 1.606 1.598 9.754 0.1149 -0.7014 0.2737 30669TIP3 H157112 1.671 1.564 9.693 -2.6122 -2.1085 -2.1117 30669TIP3 H257113 1.534 1.535 9.749 -1.8444 1.2457 1.9818 30670TIP3 OH257114 1.262 10.524 13.308 0.0550 0.0812 -0.8648 30670TIP3 H157115 1.354 10.504 13.289 1.0558 0.4983 2.8245 30670TIP3 H257116 1.256 10.619 13.300 0.5087 0.2704 0.7880 30671TIP3 OH257117 2.664 9.231 4.067 0.0495 0.5715 -0.5390 30671TIP3 H157118 2.679 9.313 4.114 1.4459 1.5161 -2.4702 30671TIP3 H257119 2.747 9.214 4.022 -0.5885 -1.3046 -1.1155 30672TIP3 OH257120 1.337 2.810 10.051 0.1180 -0.2949 -0.1000 30672TIP3 H157121 1.289 2.815 10.134 0.6042 -1.4902 0.2642 30672TIP3 H257122 1.364 2.900 10.034 -0.8049 0.1229 0.5400 30673TIP3 OH257123 9.225 7.144 9.878 0.2132 0.0668 0.1520 30673TIP3 H157124 9.159 7.200 9.837 1.2108 0.5126 -0.9081 30673TIP3 H257125 9.274 7.203 9.936 2.1596 0.6993 -2.0032 30674TIP3 OH257126 3.040 10.374 12.809 -0.1344 0.0610 -0.4854 30674TIP3 H157127 2.969 10.396 12.749 -1.2793 -0.2833 0.6963 30674TIP3 H257128 2.997 10.359 12.893 1.4676 1.0605 0.5793 30675TIP3 OH257129 9.618 3.960 10.975 -0.4173 0.4152 -0.2575 30675TIP3 H157130 9.690 3.994 10.922 0.4222 -0.5898 0.2151 30675TIP3 H257131 9.587 3.883 10.927 -0.8591 0.5568 -0.2061 30676TIP3 OH257132 12.251 2.150 13.808 0.0021 -0.1505 -0.1080 30676TIP3 H157133 12.239 2.059 13.780 -0.0428 -0.1621 -0.0510 30676TIP3 H257134 0.024 2.195 13.730 -0.0962 -0.1878 -0.1722 30677TIP3 OH257135 3.323 3.434 13.877 -0.1945 -0.4520 -0.4311 30677TIP3 H157136 3.287 3.519 13.904 0.1226 -0.9508 1.7989 30677TIP3 H257137 3.247 3.384 13.847 -0.8631 -0.2984 0.9048 30678TIP3 OH257138 1.914 9.077 3.685 -0.5035 0.1379 0.3240 30678TIP3 H157139 1.949 9.131 3.756 0.2873 -1.5202 1.2688 30678TIP3 H257140 1.819 9.085 3.694 -0.4039 0.6932 0.9965 30679TIP3 OH257141 9.431 2.313 4.731 -0.0881 -0.5287 0.5793 30679TIP3 H157142 9.479 2.276 4.657 -1.1721 0.3833 -0.6139 30679TIP3 H257143 9.482 2.388 4.759 -0.7252 0.3634 -0.6050 30680TIP3 OH257144 10.417 9.142 2.176 -0.7320 0.4313 -0.3544 30680TIP3 H157145 10.369 9.074 2.128 0.9280 -1.4659 0.4847 30680TIP3 H257146 10.356 9.171 2.244 -0.8650 -1.7524 0.5658 30681TIP3 OH257147 1.249 7.214 10.343 0.2234 0.3193 -0.6766 30681TIP3 H157148 1.197 7.248 10.416 -0.5293 -0.9648 -0.5876 30681TIP3 H257149 1.279 7.292 10.297 0.7205 1.1570 0.9890 30682TIP3 OH257150 11.899 5.447 3.756 1.1234 -0.6241 -0.3571 30682TIP3 H157151 11.858 5.497 3.826 1.3352 0.2166 -0.8246 30682TIP3 H257152 11.865 5.485 3.676 1.6179 -0.9445 -0.7257 30683TIP3 OH257153 5.003 4.234 11.669 0.3474 0.4397 -0.4176 30683TIP3 H157154 4.985 4.283 11.749 0.2637 -0.2058 -0.0416 30683TIP3 H257155 5.089 4.194 11.685 -0.0887 -0.4465 -0.2820 30684TIP3 OH257156 7.407 9.611 11.868 -0.3929 0.3120 0.4659 30684TIP3 H157157 7.400 9.517 11.880 1.9972 0.1320 1.0503 30684TIP3 H257158 7.318 9.641 11.852 -0.9980 -2.2695 -1.5655 30685TIP3 OH257159 6.789 1.367 2.916 -0.0444 -0.2364 -0.2993 30685TIP3 H157160 6.701 1.383 2.881 -1.1134 -2.8206 0.9260 30685TIP3 H257161 6.824 1.296 2.862 0.2254 -0.9781 0.8309 30686TIP3 OH257162 8.294 11.135 11.524 -0.1324 0.2059 -0.3421 30686TIP3 H157163 8.296 11.068 11.592 -0.7198 2.8781 2.5189 30686TIP3 H257164 8.206 11.128 11.486 -0.2093 -0.6142 -0.0220 30687TIP3 OH257165 1.404 5.023 1.485 -0.5664 0.2145 0.3947 30687TIP3 H157166 1.471 4.979 1.433 -0.3290 0.5254 0.4376 30687TIP3 H257167 1.406 4.979 1.570 1.8286 2.2887 1.5258 30688TIP3 OH257168 0.601 11.440 9.604 -0.5602 0.8489 0.2867 30688TIP3 H157169 0.593 11.346 9.619 0.8213 0.6014 -0.2853 30688TIP3 H257170 0.586 11.451 9.510 -0.9124 1.2246 0.3839 30689TIP3 OH257171 4.046 7.171 9.919 -0.1696 0.3609 0.1667 30689TIP3 H157172 4.016 7.206 10.003 -0.7524 -1.4151 0.7417 30689TIP3 H257173 4.101 7.096 9.943 1.4241 1.0991 -1.0036 30690TIP3 OH257174 5.486 8.834 0.887 0.5210 0.0007 -0.4466 30690TIP3 H157175 5.494 8.923 0.921 -1.9847 -0.1473 0.7823 30690TIP3 H257176 5.408 8.837 0.832 0.2360 -1.4843 -0.1610 30691TIP3 OH257177 4.674 3.092 3.646 -0.0847 -0.1238 0.5139 30691TIP3 H157178 4.728 3.042 3.708 1.5904 -0.8105 -1.4066 30691TIP3 H257179 4.629 3.025 3.595 -2.1155 0.4397 1.4452 30692TIP3 OH257180 7.467 5.604 8.193 0.4126 0.1286 -0.2032 30692TIP3 H157181 7.376 5.591 8.165 0.5180 -1.8902 0.2879 30692TIP3 H257182 7.519 5.570 8.120 0.7275 -1.3756 0.7004 30693TIP3 OH257183 5.302 2.169 3.945 -1.2442 0.0276 0.8385 30693TIP3 H157184 5.302 2.090 3.891 -0.3649 0.4631 0.1735 30693TIP3 H257185 5.209 2.193 3.952 -1.3347 0.6274 -1.5101 30694TIP3 OH257186 5.536 8.087 3.764 -0.2560 0.2622 -0.1487 30694TIP3 H157187 5.533 8.124 3.676 1.9218 2.6557 0.6578 30694TIP3 H257188 5.618 8.037 3.766 -0.1579 0.4385 0.5762 30695TIP3 OH257189 1.392 5.231 0.922 0.4451 0.7168 0.5102 30695TIP3 H157190 1.368 5.151 0.968 2.1678 -0.2167 -0.1272 30695TIP3 H257191 1.451 5.277 0.982 1.3114 0.3457 -0.0390 30696TIP3 OH257192 0.749 3.174 11.383 0.2002 0.3602 0.4648 30696TIP3 H157193 0.733 3.145 11.473 0.3593 0.0451 0.3956 30696TIP3 H257194 0.682 3.129 11.331 -0.2848 1.0299 0.5065 30697TIP3 OH257195 6.962 4.723 2.537 -0.0746 -0.5175 0.3110 30697TIP3 H157196 7.034 4.746 2.478 0.0100 1.0860 0.9690 30697TIP3 H257197 6.993 4.751 2.624 -0.5474 -2.0182 0.9893 30698TIP3 OH257198 9.883 4.184 8.875 0.2488 0.0474 0.1709 30698TIP3 H157199 9.974 4.156 8.880 0.0972 -0.1736 2.9328 30698TIP3 H257200 9.887 4.279 8.863 0.8387 0.0170 0.1293 30699TIP3 OH257201 9.342 9.267 10.636 -0.6662 -0.4765 -0.0578 30699TIP3 H157202 9.291 9.303 10.708 0.1815 1.0270 -0.1592 30699TIP3 H257203 9.283 9.269 10.561 -0.5249 1.2637 -0.1813 30700TIP3 OH257204 5.895 3.272 12.481 -0.2258 0.3122 0.3492 30700TIP3 H157205 5.945 3.303 12.557 -1.1280 0.4190 0.9129 30700TIP3 H257206 5.820 3.226 12.519 0.6384 -1.9298 -0.4356 30701TIP3 OH257207 6.407 6.209 3.901 -0.2971 -0.4439 0.0247 30701TIP3 H157208 6.337 6.256 3.947 -0.7186 0.8472 -1.8324 30701TIP3 H257209 6.477 6.274 3.891 0.2704 -1.0622 -0.1230 30702TIP3 OH257210 3.394 4.060 1.296 -0.3918 1.1545 -0.1181 30702TIP3 H157211 3.384 4.009 1.216 -2.1505 -0.4575 1.0462 30702TIP3 H257212 3.413 4.149 1.266 1.4462 0.1297 -2.2367 30703TIP3 OH257213 0.651 10.110 13.398 -0.2103 -0.0490 0.1206 30703TIP3 H157214 0.591 10.165 13.347 1.2936 0.9382 -0.6467 30703TIP3 H257215 0.727 10.166 13.415 1.2384 -1.7706 -0.4126 30704TIP3 OH257216 0.732 2.276 3.576 -0.0563 0.0591 0.0809 30704TIP3 H157217 0.703 2.223 3.650 0.9989 0.3404 0.7260 30704TIP3 H257218 0.665 2.345 3.568 -0.1781 0.0320 0.7845 30705TIP3 OH257219 7.139 11.207 4.076 -0.4770 0.6387 0.0603 30705TIP3 H157220 7.058 11.257 4.089 -1.2528 -0.9839 2.0265 30705TIP3 H257221 7.203 11.250 4.133 -0.6699 0.4192 0.4455 30706TIP3 OH257222 6.294 2.033 13.338 -0.0686 0.5083 0.4036 30706TIP3 H157223 6.255 2.035 13.251 -1.1302 -1.1593 0.8031 30706TIP3 H257224 6.223 2.057 13.397 0.5777 1.3847 0.8424 30707TIP3 OH257225 7.954 8.398 2.207 0.6033 0.0972 0.3222 30707TIP3 H157226 7.979 8.314 2.245 -0.8714 -0.6654 -0.3196 30707TIP3 H257227 7.892 8.435 2.271 1.4247 0.8367 0.7203 30708TIP3 OH257228 11.517 8.669 1.909 0.1873 0.1389 -0.2478 30708TIP3 H157229 11.567 8.632 1.981 -0.2893 -1.9943 -0.9337 30708TIP3 H257230 11.433 8.692 1.948 0.3041 -0.0121 0.0986 30709TIP3 OH257231 3.666 7.853 12.818 -0.0553 0.5193 -0.4197 30709TIP3 H157232 3.646 7.773 12.866 1.2304 1.0413 1.1131 30709TIP3 H257233 3.761 7.852 12.807 -0.1200 1.3674 -1.2282 30710TIP3 OH257234 7.637 2.274 3.531 0.7311 -0.7586 0.1760 30710TIP3 H157235 7.712 2.247 3.583 0.8511 0.8821 0.9329 30710TIP3 H257236 7.648 2.369 3.521 -0.9844 -0.5556 -0.0896 30711TIP3 OH257237 4.041 7.695 4.360 0.6465 -0.2392 0.0906 30711TIP3 H157238 4.070 7.649 4.282 -1.5702 -1.3810 -0.1254 30711TIP3 H257239 4.034 7.628 4.428 1.3217 0.5182 0.9485 30712TIP3 OH257240 7.015 10.233 10.257 0.4733 -0.3587 -0.1513 30712TIP3 H157241 7.089 10.200 10.307 -0.1128 0.9271 1.6772 30712TIP3 H257242 7.013 10.327 10.276 -1.2796 -0.2720 -0.5758 30713TIP3 OH257243 10.163 0.127 12.358 -0.4276 -0.1501 0.5326 30713TIP3 H157244 10.197 0.172 12.435 0.5803 1.9548 -1.0417 30713TIP3 H257245 10.145 0.197 12.295 -2.5556 -1.6708 -0.6768 30714TIP3 OH257246 11.617 9.474 13.370 0.1544 -0.1616 0.6210 30714TIP3 H157247 11.644 9.386 13.344 -0.8811 -0.4398 0.4517 30714TIP3 H257248 11.521 9.472 13.369 0.0679 1.4399 -1.0666 30715TIP3 OH257249 7.919 1.056 3.941 -0.1358 -0.0582 0.4230 30715TIP3 H157250 7.835 1.101 3.929 -0.7872 -0.9339 1.5077 30715TIP3 H257251 7.984 1.120 3.914 -1.1830 0.2918 -1.4552 30716TIP3 OH257252 10.087 8.478 1.894 -0.4215 -0.2785 0.0715 30716TIP3 H157253 10.167 8.484 1.946 2.1424 1.3004 -3.6363 30716TIP3 H257254 10.036 8.556 1.919 1.1550 0.9191 -0.3423 30717TIP3 OH257255 11.905 7.304 4.975 0.2063 -0.1655 0.1656 30717TIP3 H157256 11.916 7.345 5.061 0.6505 0.2232 -0.0680 30717TIP3 H257257 11.852 7.367 4.925 -0.3036 -0.5288 0.2525 30718TIP3 OH257258 8.877 1.212 3.040 0.2147 0.3965 -0.0903 30718TIP3 H157259 8.971 1.206 3.023 0.0426 0.5899 -1.1667 30718TIP3 H257260 8.843 1.265 2.968 -0.6421 0.7832 0.5901 30719TIP3 OH257261 10.519 10.748 3.356 -0.0954 0.5809 -0.6722 30719TIP3 H157262 10.500 10.742 3.262 -0.3084 0.5399 -0.6272 30719TIP3 H257263 10.459 10.814 3.388 0.5037 1.1507 -0.7010 30720TIP3 OH257264 8.534 2.688 0.365 -0.2691 -0.1282 -0.3476 30720TIP3 H157265 8.473 2.641 0.309 -0.3507 -0.5199 0.0643 30720TIP3 H257266 8.478 2.733 0.429 -0.1031 -1.2486 0.6193 30721TIP3 OH257267 6.653 2.668 13.066 1.0643 0.2353 -0.6752 30721TIP3 H157268 6.583 2.733 13.062 -0.0461 -0.9454 -1.1252 30721TIP3 H257269 6.633 2.607 12.996 0.4558 -2.1930 1.4826 30722TIP3 OH257270 11.376 7.411 11.500 -0.4036 0.4077 0.3168 30722TIP3 H157271 11.328 7.373 11.428 -0.4440 -0.6942 0.9026 30722TIP3 H257272 11.310 7.456 11.553 -0.5739 0.0584 0.3977 30723TIP3 OH257273 4.475 7.493 4.146 -0.2586 -0.4605 -0.5783 30723TIP3 H157274 4.440 7.523 4.230 1.5105 -1.0267 0.4095 30723TIP3 H257275 4.401 7.500 4.086 -1.2334 1.1972 0.7103 30724TIP3 OH257276 2.467 1.955 13.677 -0.0689 -0.1990 0.9880 30724TIP3 H157277 2.517 1.991 13.604 0.1564 0.2273 1.3488 30724TIP3 H257278 2.499 1.865 13.686 1.5260 0.4283 1.9844 30725TIP3 OH257279 11.662 5.059 2.129 0.2881 0.0216 0.3339 30725TIP3 H157280 11.585 5.115 2.140 -0.0507 -0.0553 -1.3134 30725TIP3 H257281 11.660 4.999 2.204 0.5132 1.9917 2.0157 30726TIP3 OH257282 11.191 6.721 12.028 0.1054 0.4864 1.2214 30726TIP3 H157283 11.209 6.633 12.061 0.4830 -0.8982 -2.2542 30726TIP3 H257284 11.097 6.732 12.038 0.2137 0.2020 2.7324 30727TIP3 OH257285 4.407 1.917 4.015 0.1721 0.4044 -0.9567 30727TIP3 H157286 4.326 1.968 4.025 0.0375 0.0565 -0.1259 30727TIP3 H257287 4.392 1.862 3.938 -0.1336 0.7978 -1.1824 30728TIP3 OH257288 4.976 1.515 12.695 -0.6305 -0.1475 -0.5950 30728TIP3 H157289 4.997 1.588 12.636 0.8619 -1.2022 -1.4343 30728TIP3 H257290 4.969 1.556 12.781 2.4739 0.7842 -0.6322 30729TIP3 OH257291 11.184 3.732 12.111 -0.0530 0.4141 -0.1211 30729TIP3 H157292 11.265 3.774 12.085 -0.7200 0.4804 -2.3010 30729TIP3 H257293 11.180 3.653 12.057 -1.3237 0.3010 0.1084 30730TIP3 OH257294 1.128 4.965 11.717 -0.3943 -0.1591 -0.2316 30730TIP3 H157295 1.144 4.897 11.651 0.3887 -0.5573 0.3642 30730TIP3 H257296 1.158 5.046 11.675 -0.0387 -0.3850 -0.4139 30731TIP3 OH257297 6.866 8.072 12.182 -0.3970 -0.2894 -0.0593 30731TIP3 H157298 6.784 8.061 12.230 -2.1681 -0.1651 -2.8559 30731TIP3 H257299 6.866 8.163 12.154 0.7017 -0.2975 -0.1406 30732TIP3 OH257300 3.243 3.306 4.609 0.7439 0.1820 -0.6594 30732TIP3 H157301 3.308 3.237 4.615 -1.0013 -1.4147 1.4742 30732TIP3 H257302 3.258 3.360 4.686 -0.0216 0.1762 -0.4940 30733TIP3 OH257303 4.845 9.351 0.762 0.1500 -0.3736 0.0728 30733TIP3 H157304 4.763 9.302 0.753 -0.5757 0.5294 1.4314 30733TIP3 H257305 4.820 9.434 0.802 1.5649 0.4897 -0.7324 30734TIP3 OH257306 10.462 10.273 12.179 -0.1557 -0.6101 0.7251 30734TIP3 H157307 10.461 10.362 12.214 -1.1223 -0.9502 1.6383 30734TIP3 H257308 10.397 10.226 12.233 -0.0949 -1.7062 -0.1301 30735TIP3 OH257309 9.336 8.379 9.059 0.9013 0.2054 -0.2580 30735TIP3 H157310 9.381 8.334 8.988 -1.1389 -1.4542 -0.5881 30735TIP3 H257311 9.273 8.315 9.092 1.8930 0.8003 3.2191 30736TIP3 OH257312 1.097 3.825 8.447 0.4448 0.1191 -0.3250 30736TIP3 H157313 1.104 3.920 8.443 -0.9801 0.2687 0.1371 30736TIP3 H257314 1.172 3.793 8.397 1.2491 1.4682 -0.0227 30737TIP3 OH257315 3.234 4.151 10.823 -0.1872 0.7372 -0.0496 30737TIP3 H157316 3.144 4.128 10.800 0.6305 -0.7577 -2.0322 30737TIP3 H257317 3.269 4.072 10.864 0.7258 0.6961 -0.8957 30738TIP3 OH257318 3.424 11.170 0.008 -0.4163 -0.0853 -0.5736 30738TIP3 H157319 3.386 11.158 0.095 0.3935 -2.1756 -0.4316 30738TIP3 H257320 3.518 11.165 0.022 -0.2755 -0.5143 -1.5550 30739TIP3 OH257321 0.750 1.114 9.597 0.1584 0.1279 -0.5449 30739TIP3 H157322 0.673 1.167 9.618 0.5794 0.7910 -0.6235 30739TIP3 H257323 0.734 1.082 9.508 -0.6772 -0.9515 -0.0314 30740TIP3 OH257324 9.633 11.052 14.187 0.1863 0.4861 0.5384 30740TIP3 H157325 9.594 11.138 14.202 1.8741 1.3344 0.3163 30740TIP3 H257326 9.653 11.050 14.094 2.3497 0.8846 0.9269 30741TIP3 OH257327 11.887 3.401 11.009 0.2246 0.0208 0.4164 30741TIP3 H157328 11.841 3.482 10.986 0.4628 0.4050 1.2465 30741TIP3 H257329 11.950 3.428 11.076 1.5973 -0.5156 -0.6179 30742TIP3 OH257330 4.873 3.874 12.997 0.0124 -0.3952 -0.2991 30742TIP3 H157331 4.958 3.878 13.041 1.2797 2.1511 -2.7405 30742TIP3 H257332 4.834 3.960 13.011 -0.4299 -0.2118 -2.3731 30743TIP3 OH257333 9.353 1.148 13.279 -0.0640 -0.4740 0.6166 30743TIP3 H157334 9.337 1.083 13.210 -1.5393 -0.1224 0.5955 30743TIP3 H257335 9.394 1.098 13.350 1.5156 -0.8341 -0.5033 30744TIP3 OH257336 1.277 9.175 10.253 -0.0815 -0.2816 -0.1804 30744TIP3 H157337 1.231 9.256 10.230 -1.6156 -1.0707 -0.0002 30744TIP3 H257338 1.326 9.153 10.173 -0.8436 0.0212 -0.7426 30745TIP3 OH257339 6.972 8.751 10.234 0.2595 -0.4438 -0.3092 30745TIP3 H157340 7.024 8.775 10.311 0.1842 -2.6388 0.4843 30745TIP3 H257341 6.881 8.761 10.262 0.2275 0.0789 -0.5831 30746TIP3 OH257342 8.218 5.291 3.217 0.0309 0.6227 -0.1513 30746TIP3 H157343 8.227 5.380 3.182 -0.4988 -0.1777 -2.5483 30746TIP3 H257344 8.287 5.241 3.173 0.2577 -0.1881 1.0906 30747TIP3 OH257345 6.645 11.719 13.202 -0.0493 -0.2120 -0.0169 30747TIP3 H157346 6.598 11.771 13.137 -3.3810 -1.7529 0.9517 30747TIP3 H257347 6.657 11.634 13.161 0.3571 -0.3701 0.4165 30748TIP3 OH257348 9.056 7.793 13.755 0.3665 0.1741 -0.2855 30748TIP3 H157349 8.984 7.811 13.814 0.4447 -0.1379 -0.0908 30748TIP3 H257350 9.015 7.778 13.670 0.3040 1.2799 -0.4644 30749TIP3 OH257351 9.315 3.794 14.197 0.3261 0.5355 -0.9044 30749TIP3 H157352 9.255 3.819 14.127 -1.4189 1.1419 0.7257 30749TIP3 H257353 9.293 3.852 0.036 1.7145 -0.4040 0.3349 30750TIP3 OH257354 6.135 2.425 13.010 -0.1905 0.0349 0.4713 30750TIP3 H157355 6.066 2.366 13.041 1.0853 -1.5250 0.4268 30750TIP3 H257356 6.211 2.369 12.997 1.0701 1.6966 0.3861 30751TIP3 OH257357 11.232 0.270 10.338 0.1094 0.6963 0.4385 30751TIP3 H157358 11.215 0.227 10.254 -0.8422 -0.1772 1.0690 30751TIP3 H257359 11.312 0.322 10.322 0.7835 -0.5972 -0.5856 30752TIP3 OH257360 0.719 5.881 3.947 0.1729 -0.4702 0.0217 30752TIP3 H157361 0.711 5.975 3.960 2.1192 -0.4942 2.1750 30752TIP3 H257362 0.697 5.843 4.032 1.1042 -1.7932 -0.2876 30753TIP3 OH257363 11.214 8.643 2.598 -0.2348 0.5595 0.4966 30753TIP3 H157364 11.278 8.623 2.666 0.0889 0.8794 0.2902 30753TIP3 H257365 11.231 8.734 2.575 -0.8826 0.7051 0.5663 30754TIP3 OH257366 12.066 5.045 13.601 -0.0843 -0.3116 0.2873 30754TIP3 H157367 12.036 4.963 13.639 0.4167 -0.5459 0.1834 30754TIP3 H257368 12.157 5.028 13.575 -0.0080 0.2421 0.1752 30755TIP3 OH257369 11.734 0.754 10.777 -0.0744 -0.4912 0.5055 30755TIP3 H157370 11.759 0.840 10.813 0.5808 -1.2690 1.9892 30755TIP3 H257371 11.716 0.700 10.854 -1.3486 -1.4548 -0.4247 30756TIP3 OH257372 4.090 1.695 9.077 -0.1707 -0.5210 0.4249 30756TIP3 H157373 4.027 1.767 9.072 0.3856 -0.1111 -2.1772 30756TIP3 H257374 4.134 1.707 9.161 -2.3087 0.2139 1.5055 30757TIP3 OH257375 11.121 10.938 2.483 0.1637 0.5467 -0.0349 30757TIP3 H157376 11.205 10.901 2.454 -0.1205 0.6611 -1.0580 30757TIP3 H257377 11.140 10.975 2.569 0.8154 -0.6474 0.3548 30758TIP3 OH257378 10.084 3.975 3.213 0.1348 0.0009 -0.1980 30758TIP3 H157379 10.135 3.904 3.252 -0.3366 -0.1845 0.0822 30758TIP3 H257380 10.082 4.043 3.280 0.5578 0.2717 -0.4539 30759TIP3 OH257381 1.189 2.824 3.422 -0.0603 -1.0271 -0.1176 30759TIP3 H157382 1.232 2.772 3.354 -0.8582 -1.5252 -0.2512 30759TIP3 H257383 1.121 2.873 3.377 0.0547 -0.5933 0.1682 30760TIP3 OH257384 2.229 9.605 14.182 -0.3173 0.4118 -0.3985 30760TIP3 H157385 2.143 9.609 14.140 -0.3814 -2.3224 -0.6868 30760TIP3 H257386 2.210 9.584 0.040 0.0176 1.4700 -0.0694 30761TIP3 OH257387 2.800 6.613 10.800 -0.7551 -0.9589 0.2631 30761TIP3 H157388 2.758 6.556 10.864 0.7579 -2.1232 0.2787 30761TIP3 H257389 2.862 6.556 10.755 1.8266 0.9142 1.2143 30762TIP3 OH257390 3.053 1.986 3.206 -0.5154 0.3028 -0.4640 30762TIP3 H157391 3.073 1.894 3.191 0.4576 0.6015 -1.0648 30762TIP3 H257392 3.042 2.023 3.119 -1.1484 0.7084 -0.2195 30763TIP3 OH257393 8.959 8.427 13.589 -0.4926 0.2581 -0.0026 30763TIP3 H157394 9.032 8.485 13.566 -1.2178 1.4447 0.6262 30763TIP3 H257395 8.983 8.392 13.676 -0.7068 0.7111 0.2407 30764TIP3 OH257396 9.454 2.086 12.578 0.1573 -0.4961 -0.3816 30764TIP3 H157397 9.403 2.008 12.601 1.8617 -1.2345 1.1568 30764TIP3 H257398 9.464 2.133 12.661 -0.1574 0.9807 -1.1377 30765TIP3 OH257399 6.446 0.573 12.160 0.0741 0.7292 0.0637 30765TIP3 H157400 6.438 0.555 12.253 0.7901 0.0920 0.0141 30765TIP3 H257401 6.474 0.490 12.122 -1.3562 0.6467 -0.8973 30766TIP3 OH257402 7.003 1.511 10.775 0.1830 -0.6946 -0.0213 30766TIP3 H157403 6.999 1.493 10.681 -1.0836 2.3644 -0.6618 30766TIP3 H257404 7.070 1.578 10.784 -1.3267 0.7549 0.8730 30767TIP3 OH257405 0.160 7.916 3.946 0.7705 -0.2057 0.2872 30767TIP3 H157406 0.142 7.967 3.867 -1.8551 0.1326 0.9967 30767TIP3 H257407 0.146 7.825 3.921 -2.2280 0.0215 0.7367 30768TIP3 OH257408 0.540 2.167 13.510 0.0447 0.4718 0.0667 30768TIP3 H157409 0.490 2.086 13.522 0.6343 -0.2240 -1.7752 30768TIP3 H257410 0.510 2.225 13.580 -3.5199 0.2140 -1.0668 30769TIP3 OH257411 12.119 7.280 1.304 -0.2474 0.0746 0.0756 30769TIP3 H157412 12.032 7.301 1.338 -0.6076 0.2841 -0.9275 30769TIP3 H257413 12.103 7.217 1.234 0.2151 1.4652 -1.3444 30770TIP3 OH257414 6.412 6.233 10.924 0.9726 -0.3471 0.2590 30770TIP3 H157415 6.336 6.205 10.975 0.3120 -1.3818 -1.2249 30770TIP3 H257416 6.480 6.168 10.942 0.9193 -0.4094 0.2333 30771TIP3 OH257417 4.161 12.233 2.913 0.1569 0.1660 0.4289 30771TIP3 H157418 4.252 12.205 2.923 0.0819 -1.2460 -2.1028 30771TIP3 H257419 4.164 0.042 2.848 -0.5382 0.2964 0.5269 30772TIP3 OH257420 8.227 3.381 10.166 -0.2163 -0.4286 -0.2889 30772TIP3 H157421 8.273 3.383 10.082 0.1354 -0.8344 -0.1096 30772TIP3 H257422 8.146 3.334 10.147 0.4294 -1.6403 -0.1336 30773TIP3 OH257423 7.415 11.146 10.985 0.7371 0.3790 0.9083 30773TIP3 H157424 7.388 11.158 11.076 0.3712 2.5961 0.5481 30773TIP3 H257425 7.334 11.157 10.934 0.9667 -0.6881 0.2831 30774TIP3 OH257426 0.039 5.011 0.887 0.7532 -0.6652 -0.4109 30774TIP3 H157427 0.038 5.024 0.981 1.6770 -0.2057 -0.4567 30774TIP3 H257428 0.125 4.974 0.868 1.2374 0.8115 -1.2629 30775TIP3 OH257429 4.444 11.002 13.055 -0.2486 0.1618 0.2547 30775TIP3 H157430 4.420 10.930 12.996 -0.3032 0.9900 -0.7688 30775TIP3 H257431 4.530 10.978 13.088 1.0291 0.9079 -2.2757 30776TIP3 OH257432 1.374 5.628 0.992 0.9027 0.1434 -0.1021 30776TIP3 H157433 1.384 5.595 0.903 1.8476 -3.2062 1.1163 30776TIP3 H257434 1.454 5.601 1.037 -1.0265 -1.4809 2.6455 30777TIP3 OH257435 9.781 1.158 13.681 0.1716 0.2479 -0.0493 30777TIP3 H157436 9.788 1.168 13.776 1.2183 -0.4785 -0.0415 30777TIP3 H257437 9.811 1.242 13.646 -1.9133 1.2011 0.2665 30778TIP3 OH257438 9.790 10.653 10.007 -0.1720 0.1966 -0.2745 30778TIP3 H157439 9.859 10.700 9.960 1.1175 -0.1409 1.1978 30778TIP3 H257440 9.823 10.646 10.096 -1.1116 -1.9409 -0.0335 30779TIP3 OH257441 11.704 5.275 4.924 -0.1397 0.0390 -0.6318 30779TIP3 H157442 11.748 5.361 4.926 -0.3726 0.1572 -0.5337 30779TIP3 H257443 11.625 5.288 4.976 0.3021 -0.5052 0.1800 30780TIP3 OH257444 1.146 7.029 2.918 -0.2683 -0.1335 -0.4877 30780TIP3 H157445 1.226 7.018 2.867 0.6101 -1.2074 1.0405 30780TIP3 H257446 1.173 7.075 2.997 -1.0242 -0.9729 0.2928 30781TIP3 OH257447 12.223 3.971 2.426 -0.1285 -0.2235 0.6249 30781TIP3 H157448 0.008 4.052 2.445 0.9203 0.0654 -2.5855 30781TIP3 H257449 12.142 3.999 2.384 0.8198 -0.7395 -1.6972 30782TIP3 OH257450 3.111 2.443 12.755 -0.1110 0.4316 0.4009 30782TIP3 H157451 3.170 2.392 12.810 0.5147 -1.2911 -1.6907 30782TIP3 H257452 3.169 2.491 12.696 -0.7598 0.5268 -0.1769 30783TIP3 OH257453 4.436 8.583 3.862 -0.2793 0.0939 -0.3343 30783TIP3 H157454 4.344 8.589 3.889 -0.0414 0.4606 0.4336 30783TIP3 H257455 4.486 8.593 3.944 0.4360 -0.8443 -0.6341 30784TIP3 OH257456 6.828 6.177 0.091 -0.3236 -0.0400 0.1258 30784TIP3 H157457 6.906 6.231 0.097 -1.4041 1.7743 -1.3030 30784TIP3 H257458 6.848 6.113 0.022 -0.2471 0.6803 -0.5266 30785TIP3 OH257459 1.551 2.451 12.209 -0.4516 0.0450 -0.2827 30785TIP3 H157460 1.496 2.375 12.191 0.1420 -0.1289 -1.4191 30785TIP3 H257461 1.534 2.511 12.137 0.3611 0.2585 -0.3069 30786TIP3 OH257462 6.721 0.872 1.225 -0.4095 -0.6643 0.1787 30786TIP3 H157463 6.698 0.840 1.313 -0.5211 0.9683 0.7771 30786TIP3 H257464 6.790 0.936 1.241 -0.3969 -0.3893 -0.9348 30787TIP3 OH257465 0.830 3.587 0.062 -0.1188 -0.0717 -0.0132 30787TIP3 H157466 0.744 3.544 0.056 -1.5382 1.9778 2.7923 30787TIP3 H257467 0.809 3.681 0.068 2.4781 0.6458 -0.9192 30788TIP3 OH257468 9.689 12.107 0.160 0.2451 0.1480 -0.3579 30788TIP3 H157469 9.677 12.019 0.197 0.5480 -0.9551 -2.6874 30788TIP3 H257470 9.600 12.140 0.148 -0.1224 -1.4860 -2.9619 30789TIP3 OH257471 1.713 8.627 4.299 -0.0093 -0.1836 0.2849 30789TIP3 H157472 1.701 8.556 4.235 -0.9126 -0.0830 0.3286 30789TIP3 H257473 1.624 8.650 4.327 0.3181 0.4358 0.8588 30790TIP3 OH257474 5.850 3.839 12.960 -0.2519 0.2706 0.3169 30790TIP3 H157475 5.909 3.841 13.035 1.0138 -0.1856 -0.6202 30790TIP3 H257476 5.832 3.931 12.941 1.0049 0.4803 0.0124 30791TIP3 OH257477 8.798 3.349 2.837 -0.2422 0.0580 0.5669 30791TIP3 H157478 8.834 3.262 2.818 -1.7390 -0.3299 -0.6984 30791TIP3 H257479 8.831 3.404 2.765 1.2850 0.7618 1.7415 30792TIP3 OH257480 11.148 5.298 10.020 -0.2469 0.4286 0.0811 30792TIP3 H157481 11.199 5.217 10.012 2.4597 2.0645 -0.3846 30792TIP3 H257482 11.109 5.309 9.933 -1.3293 -0.7451 0.3839 30793TIP3 OH257483 7.586 8.833 11.334 0.2936 -0.0302 -0.1678 30793TIP3 H157484 7.668 8.783 11.338 1.4389 1.6332 -1.4311 30793TIP3 H257485 7.614 8.924 11.332 -1.5347 0.5535 -1.6215 30794TIP3 OH257486 10.859 8.735 1.274 0.2329 0.0714 -0.2186 30794TIP3 H157487 10.820 8.821 1.285 2.0188 0.7781 1.0002 30794TIP3 H257488 10.803 8.676 1.324 0.4888 0.9965 1.1886 30795TIP3 OH257489 4.190 7.009 0.374 0.1764 -0.4140 -0.5109 30795TIP3 H157490 4.176 7.103 0.381 1.6303 -0.2008 -0.0197 30795TIP3 H257491 4.131 6.971 0.438 0.7383 0.3022 0.4634 30796TIP3 OH257492 7.409 5.986 12.967 -0.6049 -0.4760 0.1818 30796TIP3 H157493 7.386 6.079 12.958 -1.1538 -0.6244 0.0195 30796TIP3 H257494 7.501 5.982 12.943 -0.7833 -0.0959 -0.6026 30797TIP3 OH257495 10.729 11.671 11.123 0.4168 -0.7978 -0.2942 30797TIP3 H157496 10.658 11.734 11.137 0.4136 -0.8264 -0.1821 30797TIP3 H257497 10.698 11.614 11.053 -1.0979 -2.9266 1.9502 30798TIP3 OH257498 0.684 2.994 8.226 -0.1174 -0.5483 -0.1686 30798TIP3 H157499 0.716 2.904 8.217 2.0308 0.2095 -0.7527 30798TIP3 H257500 0.699 3.015 8.318 -0.6127 -0.7769 -0.0344 30799TIP3 OH257501 5.302 2.674 13.984 -0.0311 -0.3032 -0.0414 30799TIP3 H157502 5.247 2.749 13.962 0.5281 0.2196 0.3032 30799TIP3 H257503 5.357 2.661 13.906 0.3834 0.1178 0.1773 30800TIP3 OH257504 4.163 2.715 9.468 -0.0003 -0.3386 -0.5686 30800TIP3 H157505 4.185 2.701 9.376 1.0002 1.2788 -0.6231 30800TIP3 H257506 4.108 2.793 9.467 1.7502 0.9727 0.3374 30801TIP3 OH257507 1.370 2.055 4.148 -0.2117 0.1584 0.0264 30801TIP3 H157508 1.449 2.096 4.184 0.2049 -0.0878 -0.6018 30801TIP3 H257509 1.335 2.003 4.221 -0.0437 0.6147 0.4416 30802TIP3 OH257510 11.476 1.541 2.431 0.0852 0.3381 -0.0676 30802TIP3 H157511 11.476 1.544 2.335 -0.0898 -1.1926 -0.1365 30802TIP3 H257512 11.548 1.598 2.456 -0.5572 1.6426 -1.0625 30803TIP3 OH257513 7.925 7.616 12.840 -0.7003 -0.1537 0.0446 30803TIP3 H157514 7.906 7.567 12.920 0.4318 -0.3564 0.2084 30803TIP3 H257515 7.940 7.549 12.773 0.5641 -0.0498 0.2006 30804TIP3 OH257516 7.560 6.413 0.863 0.6029 0.1373 0.6741 30804TIP3 H157517 7.614 6.480 0.820 -0.5391 0.6078 -0.0829 30804TIP3 H257518 7.471 6.446 0.855 0.0333 -1.3622 0.5190 30805TIP3 OH257519 7.230 11.901 2.622 0.1393 -0.4789 0.5161 30805TIP3 H157520 7.209 11.810 2.603 0.9936 -0.4951 -0.3830 30805TIP3 H257521 7.150 11.949 2.602 0.3473 -0.7694 -1.1306 30806TIP3 OH257522 9.919 0.638 0.646 0.2152 0.0094 0.9509 30806TIP3 H157523 9.908 0.698 0.720 1.2866 1.3986 0.0301 30806TIP3 H257524 9.866 0.676 0.576 -1.0258 -1.4518 1.0462 30807TIP3 OH257525 9.642 6.664 12.545 -0.0945 0.0277 0.1161 30807TIP3 H157526 9.623 6.677 12.638 0.8838 1.4387 0.1581 30807TIP3 H257527 9.556 6.652 12.504 -0.5938 0.2015 1.0944 30808TIP3 OH257528 0.142 7.330 11.101 -0.2779 -0.9464 -0.2707 30808TIP3 H157529 0.048 7.331 11.117 -0.2052 -1.0374 0.1962 30808TIP3 H257530 0.153 7.368 11.014 -0.5327 1.5295 0.7176 30809TIP3 OH257531 0.858 5.009 11.812 -0.9576 -0.3579 -0.4188 30809TIP3 H157532 0.953 5.001 11.801 -0.4161 -0.9640 3.3156 30809TIP3 H257533 0.823 4.927 11.777 0.2479 -1.3505 0.6000 30810TIP3 OH257534 4.001 3.601 1.537 -0.3161 0.0521 -0.0376 30810TIP3 H157535 4.034 3.569 1.453 -1.6427 0.3671 -0.7246 30810TIP3 H257536 3.944 3.675 1.513 1.5770 2.0762 1.3715 30811TIP3 OH257537 10.268 0.152 13.834 -0.5735 -0.0455 0.1966 30811TIP3 H157538 10.252 0.109 13.919 -0.2913 -0.3890 0.0783 30811TIP3 H257539 10.359 0.132 13.814 0.1212 2.0988 0.9761 30812TIP3 OH257540 6.746 3.634 12.277 0.0038 0.5215 0.5889 30812TIP3 H157541 6.701 3.576 12.215 0.8079 1.1646 -0.6551 30812TIP3 H257542 6.769 3.578 12.351 1.0191 -0.8464 -0.7059 30813TIP3 OH257543 3.523 4.433 1.915 -0.0926 -0.3166 -0.0077 30813TIP3 H157544 3.582 4.428 1.991 0.2414 -1.2222 -0.3037 30813TIP3 H257545 3.484 4.520 1.920 0.4837 -0.0900 0.7891 30814TIP3 OH257546 10.309 2.653 12.562 0.1467 0.0957 -0.4262 30814TIP3 H157547 10.353 2.608 12.490 1.1885 -0.0277 0.2669 30814TIP3 H257548 10.328 2.746 12.547 -1.6716 0.3154 -1.6344 30815TIP3 OH257549 8.620 0.488 2.003 -0.5205 -0.4741 0.0425 30815TIP3 H157550 8.668 0.405 2.008 -1.4779 -1.1715 -1.4945 30815TIP3 H257551 8.532 0.463 1.975 -0.6053 1.1129 -1.2408 30816TIP3 OH257552 6.871 8.821 12.597 0.5983 0.8996 -0.3688 30816TIP3 H157553 6.873 8.883 12.523 -0.3139 0.3797 -0.8458 30816TIP3 H257554 6.925 8.748 12.567 0.9608 1.0771 -0.1552 30817TIP3 OH257555 10.773 2.503 3.732 0.2124 -0.1652 0.6045 30817TIP3 H157556 10.779 2.555 3.651 -1.3750 0.2985 0.7411 30817TIP3 H257557 10.843 2.538 3.788 0.9238 -0.0570 -0.3214 30818TIP3 OH257558 7.554 0.342 13.598 0.1091 0.3464 0.3072 30818TIP3 H157559 7.480 0.390 13.560 1.3307 0.3685 -2.2948 30818TIP3 H257560 7.516 0.260 13.628 -0.9454 0.1791 -1.3519 30819TIP3 OH257561 0.610 3.100 2.973 -0.1736 0.4837 0.0089 30819TIP3 H157562 0.656 3.028 2.930 -0.8797 0.3081 -0.4750 30819TIP3 H257563 0.602 3.071 3.064 -1.7013 -0.7393 -0.4653 30820TIP3 OH257564 11.258 10.775 1.332 0.3380 -0.3403 1.0246 30820TIP3 H157565 11.175 10.796 1.376 -0.0527 -1.1847 0.7184 30820TIP3 H257566 11.317 10.847 1.356 -0.3272 0.0075 1.6634 30821TIP3 OH257567 1.287 9.360 0.188 0.2456 0.4597 -0.1232 30821TIP3 H157568 1.331 9.293 0.241 -0.6454 0.7882 1.0951 30821TIP3 H257569 1.352 9.430 0.180 0.6542 0.0897 -0.0955 30822TIP3 OH257570 0.460 9.830 10.183 -0.2853 0.9159 0.2684 30822TIP3 H157571 0.477 9.909 10.131 -2.1439 2.3219 1.6451 30822TIP3 H257572 0.418 9.863 10.262 -0.8816 -1.4688 1.0100 30823TIP3 OH257573 7.934 0.043 11.923 -0.1302 -0.1097 -0.0223 30823TIP3 H157574 7.853 0.012 11.965 -0.3443 -3.1123 -2.2398 30823TIP3 H257575 8.001 12.244 11.953 0.6656 0.5629 -0.4188 30824TIP3 OH257576 12.243 11.168 13.749 0.5039 -0.1608 0.5052 30824TIP3 H157577 12.150 11.153 13.767 0.5271 0.9463 1.6171 30824TIP3 H257578 0.028 11.113 13.812 0.6056 0.2139 0.7549 30825TIP3 OH257579 4.601 4.291 3.482 0.4562 0.1101 -0.0265 30825TIP3 H157580 4.658 4.349 3.533 -0.5434 1.7090 -0.6585 30825TIP3 H257581 4.568 4.228 3.546 0.1176 1.3824 1.0928 30826TIP3 OH257582 2.754 6.475 0.045 0.0719 -0.2874 -0.0435 30826TIP3 H157583 2.807 6.545 0.084 0.4078 -0.6496 0.1508 30826TIP3 H257584 2.687 6.522 14.228 0.4919 0.1719 -0.1818 30827TIP3 OH257585 6.136 10.281 2.226 -0.1911 0.4151 0.0477 30827TIP3 H157586 6.080 10.275 2.303 -1.1866 1.2365 -0.5993 30827TIP3 H257587 6.166 10.191 2.212 1.8291 0.5427 2.6628 30828TIP3 OH257588 7.610 12.062 2.336 0.5688 -0.2122 0.6481 30828TIP3 H157589 7.619 12.088 2.427 0.6798 -1.5810 1.0459 30828TIP3 H257590 7.642 11.972 2.333 0.2948 -0.2912 -0.6860 30829TIP3 OH257591 11.962 6.760 13.483 0.3372 0.3011 0.0129 30829TIP3 H157592 11.905 6.774 13.408 1.9095 2.5224 -0.8822 30829TIP3 H257593 11.959 6.843 13.531 2.3038 0.3093 0.2289 30830TIP3 OH257594 6.729 0.633 4.004 -0.2377 -0.0700 0.2249 30830TIP3 H157595 6.764 0.592 4.084 0.9907 -0.1606 -0.3321 30830TIP3 H257596 6.679 0.708 4.035 0.9010 0.3712 1.0515 30831TIP3 OH257597 3.777 9.583 1.063 0.1412 0.0253 -0.3392 30831TIP3 H157598 3.790 9.488 1.070 -0.9571 -0.0820 0.6123 30831TIP3 H257599 3.789 9.615 1.152 -3.1369 0.2350 0.1515 30832TIP3 OH257600 9.781 3.546 11.328 -0.3084 0.3009 -0.8075 30832TIP3 H157601 9.756 3.521 11.417 0.7227 0.7844 -0.3708 30832TIP3 H257602 9.726 3.623 11.309 -1.8439 -0.8605 -1.3064 30833TIP3 OH257603 3.244 4.068 1.541 0.1181 0.4232 -0.0943 30833TIP3 H157604 3.326 4.111 1.518 0.0553 0.4357 -0.2976 30833TIP3 H257605 3.214 4.028 1.460 -0.3442 0.8669 -0.1512 30834TIP3 OH257606 6.305 1.144 13.899 0.1752 0.7482 0.2385 30834TIP3 H157607 6.343 1.231 13.912 0.8164 0.5238 -0.0833 30834TIP3 H257608 6.254 1.129 13.978 -0.1181 1.5054 0.2078 30835TIP3 OH257609 7.832 10.833 3.848 0.2140 -0.1623 -0.0577 30835TIP3 H157610 7.875 10.748 3.858 3.3938 1.3554 0.4200 30835TIP3 H257611 7.903 10.893 3.827 -1.7357 2.6235 0.8058 30836TIP3 OH257612 11.589 1.629 11.545 0.1925 -0.2983 -0.0609 30836TIP3 H157613 11.589 1.653 11.452 1.1460 2.8661 0.6510 30836TIP3 H257614 11.678 1.646 11.574 -0.8478 1.9901 2.1046 30837TIP3 OH257615 7.721 0.885 1.496 0.1497 0.1941 -0.4956 30837TIP3 H157616 7.728 0.843 1.410 -0.2488 1.1117 -0.9820 30837TIP3 H257617 7.631 0.866 1.524 0.7967 -1.6059 0.5305 30838TIP3 OH257618 6.122 1.076 4.641 -0.2264 0.3935 -0.0473 30838TIP3 H157619 6.060 1.137 4.600 0.5862 1.0038 -0.4003 30838TIP3 H257620 6.070 1.027 4.705 -1.6033 -0.7638 -1.9534 30839TIP3 OH257621 8.173 10.020 11.422 -0.5249 -0.1134 0.4988 30839TIP3 H157622 8.157 9.930 11.449 -3.2789 0.5444 1.4274 30839TIP3 H257623 8.225 10.058 11.494 0.1967 -0.7926 0.3450 30840TIP3 OH257624 3.110 3.305 3.057 0.2919 -0.3252 0.3871 30840TIP3 H157625 3.091 3.243 2.987 0.6107 -3.3982 2.7825 30840TIP3 H257626 3.205 3.301 3.068 0.4866 1.6346 -0.2111 30841TIP3 OH257627 8.972 1.314 10.059 -0.0554 -0.7644 -0.2702 30841TIP3 H157628 8.907 1.319 10.129 -0.2215 0.4194 -0.4869 30841TIP3 H257629 8.952 1.232 10.014 -1.7289 -0.2247 -0.6128 30842TIP3 OH257630 0.524 10.554 1.792 0.1817 0.1776 -0.4871 30842TIP3 H157631 0.554 10.607 1.719 -0.5868 0.4877 -0.5892 30842TIP3 H257632 0.485 10.476 1.751 3.1425 -1.5531 -0.3083 30843TIP3 OH257633 1.258 2.849 10.606 -0.0061 0.3815 0.2724 30843TIP3 H157634 1.303 2.787 10.549 0.5868 0.5284 0.5783 30843TIP3 H257635 1.178 2.803 10.633 0.5550 -0.3560 0.7087 30844TIP3 OH257636 7.103 6.533 11.941 -0.6502 0.2593 -0.0658 30844TIP3 H157637 7.105 6.522 12.036 -0.6938 1.8030 0.1467 30844TIP3 H257638 7.010 6.541 11.920 -0.6123 0.4617 -0.1592 30845TIP3 OH257639 7.907 11.004 4.303 0.0410 0.0856 -0.6107 30845TIP3 H157640 7.939 11.067 4.238 -0.9273 0.4390 -0.7543 30845TIP3 H257641 7.812 11.014 4.302 -0.0786 -0.8968 -0.1387 30846TIP3 OH257642 7.480 8.823 12.700 0.3547 0.9795 0.2530 30846TIP3 H157643 7.556 8.776 12.666 0.1370 0.2564 0.7402 30846TIP3 H257644 7.423 8.834 12.623 0.2019 0.0258 0.2191 30847TIP3 OH257645 3.313 9.463 11.107 -0.6677 0.4697 -0.1836 30847TIP3 H157646 3.329 9.526 11.036 -0.6611 1.8531 0.9919 30847TIP3 H257647 3.299 9.518 11.184 -0.7673 -0.9981 0.8749 30848TIP3 OH257648 3.340 0.287 4.087 0.1673 -0.0676 -0.3967 30848TIP3 H157649 3.341 0.192 4.101 3.2473 0.0205 1.1001 30848TIP3 H257650 3.383 0.299 4.002 -1.3953 -0.0132 -1.2013 30849TIP3 OH257651 7.560 2.095 9.184 -0.5562 0.1783 0.2885 30849TIP3 H157652 7.605 2.161 9.237 -0.9157 0.8140 -0.1782 30849TIP3 H257653 7.624 2.069 9.118 -0.4742 0.2162 0.3530 30850TIP3 OH257654 0.011 1.318 10.775 -0.0289 -0.3935 -0.1451 30850TIP3 H157655 12.225 1.253 10.724 -0.1777 -0.5131 0.1439 30850TIP3 H257656 12.238 1.402 10.743 0.6279 -0.4289 -0.9713 30851TIP3 OH257657 10.355 3.236 10.624 0.3189 0.1842 -0.6669 30851TIP3 H157658 10.292 3.198 10.563 -1.0139 -1.8514 1.8053 30851TIP3 H257659 10.302 3.286 10.686 1.6228 2.0836 -0.9739 30852TIP3 OH257660 0.309 1.271 10.491 -0.3308 0.4178 0.4176 30852TIP3 H157661 0.230 1.301 10.537 -0.5954 1.9617 -0.9404 30852TIP3 H257662 0.346 1.350 10.453 1.9590 -0.2732 1.0767 30853TIP3 OH257663 6.840 11.848 10.970 0.3874 0.3397 0.0638 30853TIP3 H157664 6.836 11.934 11.012 -0.0389 0.6804 -0.6436 30853TIP3 H257665 6.838 11.868 10.876 -1.9818 -0.5193 -0.1288 30854TIP3 OH257666 5.714 10.050 9.087 0.0138 -0.2883 0.0272 30854TIP3 H157667 5.805 10.045 9.115 -0.2650 -1.6293 0.7871 30854TIP3 H257668 5.713 10.015 8.998 0.2850 0.0429 -0.1064 30855TIP3 OH257669 6.437 5.871 9.060 -0.3214 -0.0012 0.2635 30855TIP3 H157670 6.401 5.853 8.973 -1.3927 -0.2832 0.7450 30855TIP3 H257671 6.383 5.818 9.119 0.2723 0.3291 1.1183 30856TIP3 OH257672 1.846 4.479 5.149 0.6126 0.4370 0.4406 30856TIP3 H157673 1.837 4.525 5.066 -2.0781 0.4906 0.6581 30856TIP3 H257674 1.873 4.390 5.125 1.0870 0.8005 -0.3837 30857TIP3 OH257675 4.017 5.443 2.872 0.2000 -0.0817 0.4360 30857TIP3 H157676 4.057 5.363 2.838 -1.6822 -1.2398 0.7630 30857TIP3 H257677 4.068 5.514 2.834 1.2167 -1.4189 -0.7969 30858TIP3 OH257678 0.283 7.966 0.478 -0.5407 -0.0300 -0.1425 30858TIP3 H157679 0.271 7.931 0.567 1.3340 -0.8020 -0.1477 30858TIP3 H257680 0.198 7.955 0.436 -0.9067 -1.5831 0.9177 30859TIP3 OH257681 11.158 10.257 1.033 0.4099 0.9142 -0.0822 30859TIP3 H157682 11.215 10.327 1.065 0.7454 0.2480 0.7947 30859TIP3 H257683 11.076 10.302 1.010 0.4345 1.5407 0.9722 30860TIP3 OH257684 0.221 4.713 1.886 -0.1168 -0.6931 -0.6132 30860TIP3 H157685 0.287 4.655 1.849 1.3514 1.6110 -1.7727 30860TIP3 H257686 0.244 4.720 1.979 -0.3966 -1.9932 -0.4223 30861TIP3 OH257687 9.473 8.924 11.316 -0.4796 0.1550 0.2321 30861TIP3 H157688 9.404 8.926 11.249 0.5980 1.5972 -0.8993 30861TIP3 H257689 9.508 8.835 11.311 -3.3317 -1.2316 2.0644 30862TIP3 OH257690 9.090 3.324 10.923 -0.1328 0.6009 -0.1413 30862TIP3 H157691 9.068 3.268 10.998 -1.4392 1.6374 0.3033 30862TIP3 H257692 9.113 3.262 10.853 -2.2196 -0.5783 0.1075 30863TIP3 OH257693 5.717 8.014 2.288 0.0762 0.2431 -0.0080 30863TIP3 H157694 5.812 8.006 2.278 0.1573 1.2638 -0.1541 30863TIP3 H257695 5.706 8.060 2.371 -0.2950 0.1568 -0.0085 30864TIP3 OH257696 5.200 8.956 10.384 -0.3765 0.0570 -0.5397 30864TIP3 H157697 5.120 8.962 10.333 0.3798 -0.2087 -1.8004 30864TIP3 H257698 5.269 8.983 10.323 0.4641 0.5816 0.6064 30865TIP3 OH257699 9.079 10.684 10.675 0.5880 0.1970 0.1881 30865TIP3 H157700 9.034 10.610 10.717 -2.0161 1.0332 -0.9054 30865TIP3 H257701 9.061 10.758 10.733 1.2191 0.4076 0.1143 30866TIP3 OH257702 7.134 0.861 3.406 -0.0569 -0.0522 -0.0555 30866TIP3 H157703 7.156 0.942 3.451 -1.1049 0.2361 -0.0507 30866TIP3 H257704 7.039 0.859 3.404 -0.0810 -1.7842 0.8611 30867TIP3 OH257705 9.274 8.351 14.092 -0.2746 0.3026 -0.1454 30867TIP3 H157706 9.338 8.416 14.062 0.7630 -0.0811 1.1652 30867TIP3 H257707 9.195 8.402 14.110 -0.2511 0.8367 -1.4184 30868TIP3 OH257708 8.393 2.709 4.926 0.1890 -0.0864 -0.4316 30868TIP3 H157709 8.325 2.728 4.861 -0.7161 -0.1304 0.4752 30868TIP3 H257710 8.358 2.743 5.008 0.7959 -1.0546 0.2533 30869TIP3 OH257711 7.670 6.396 14.043 0.1943 0.0722 -0.1342 30869TIP3 H157712 7.755 6.361 14.016 -0.2377 -0.2247 -1.1810 30869TIP3 H257713 7.691 6.470 14.098 1.1468 -1.6262 1.9310 30870TIP3 OH257714 2.554 8.205 9.730 0.8623 0.7687 0.3991 30870TIP3 H157715 2.485 8.268 9.752 -0.2343 -0.6890 1.3072 30870TIP3 H257716 2.625 8.226 9.790 0.4784 1.0996 0.7472 30871TIP3 OH257717 2.779 11.677 10.403 0.1313 -0.5148 0.8276 30871TIP3 H157718 2.852 11.734 10.426 0.2188 0.2688 -1.1804 30871TIP3 H257719 2.748 11.710 10.319 0.3253 -3.5620 -0.5754 30872TIP3 OH257720 11.595 8.333 2.424 -0.4011 -0.5008 -0.3055 30872TIP3 H157721 11.612 8.425 2.405 0.9536 -1.0085 -1.7966 30872TIP3 H257722 11.539 8.302 2.353 1.7617 -1.5395 -1.6896 30873TIP3 OH257723 4.052 8.526 1.138 0.1450 0.2133 -0.2312 30873TIP3 H157724 4.131 8.564 1.100 0.4376 -1.7099 -1.7029 30873TIP3 H257725 4.029 8.585 1.210 1.5527 2.0981 -1.2487 30874TIP3 OH257726 6.019 3.058 2.685 -0.2207 0.5222 -0.3907 30874TIP3 H157727 6.029 2.963 2.694 -1.5717 0.6119 3.6451 30874TIP3 H257728 6.090 3.095 2.736 -0.6612 1.6831 -0.5878 30875TIP3 OH257729 4.938 3.838 13.921 -0.1121 -0.1147 -0.2591 30875TIP3 H157730 4.879 3.764 13.910 0.0448 -0.6941 2.1111 30875TIP3 H257731 5.010 3.821 13.861 -1.3575 -0.4564 -1.6975 30876TIP3 OH257732 6.939 10.335 1.070 -0.0857 -0.4522 0.0059 30876TIP3 H157733 6.892 10.416 1.093 2.2450 1.4230 -1.3447 30876TIP3 H257734 7.001 10.323 1.142 -0.3813 -1.0196 0.1692 30877TIP3 OH257735 5.453 2.452 12.429 -0.2142 -0.1054 -0.3211 30877TIP3 H157736 5.373 2.402 12.440 0.1073 -0.1276 2.7041 30877TIP3 H257737 5.517 2.389 12.398 -0.6456 -0.8145 0.1991 30878TIP3 OH257738 4.697 3.104 11.773 0.6241 -0.1055 0.1375 30878TIP3 H157739 4.691 3.027 11.717 0.6602 -0.5593 0.7445 30878TIP3 H257740 4.642 3.084 11.849 1.4451 0.0273 0.7916 30879TIP3 OH257741 2.009 11.544 9.685 0.4733 0.0493 -0.2794 30879TIP3 H157742 1.915 11.528 9.674 0.0993 1.2194 1.0898 30879TIP3 H257743 2.047 11.456 9.692 -0.3751 -0.4716 -1.7386 30880TIP3 OH257744 7.016 12.147 3.891 0.0450 0.5023 0.3158 30880TIP3 H157745 6.940 12.202 3.869 -0.6179 0.1557 1.5977 30880TIP3 H257746 7.038 12.102 3.810 -1.0532 0.7128 -0.1202 30881TIP3 OH257747 0.652 5.669 2.678 -0.2100 0.5659 -0.7615 30881TIP3 H157748 0.645 5.575 2.659 0.5461 0.6165 -1.3472 30881TIP3 H257749 0.622 5.678 2.768 -1.4188 -0.0681 -1.0906 30882TIP3 OH257750 5.655 4.780 3.378 0.1166 0.4679 0.2110 30882TIP3 H157751 5.700 4.805 3.459 0.8830 -1.1590 0.3344 30882TIP3 H257752 5.657 4.859 3.325 0.6772 1.2306 1.3092 30883TIP3 OH257753 2.642 4.179 3.696 0.1428 0.0995 0.3999 30883TIP3 H157754 2.629 4.087 3.672 -0.0140 0.2025 0.0740 30883TIP3 H257755 2.650 4.224 3.612 -0.3205 0.4590 0.5460 30884TIP3 OH257756 9.422 3.071 4.017 0.2136 -0.1403 0.9843 30884TIP3 H157757 9.460 3.112 3.940 -0.5471 -0.2531 0.5371 30884TIP3 H257758 9.356 3.134 4.048 0.7482 0.0612 1.7502 30885TIP3 OH257759 2.865 9.575 0.578 0.1413 -0.0317 0.3509 30885TIP3 H157760 2.821 9.536 0.503 -0.4211 0.4271 0.4332 30885TIP3 H257761 2.916 9.504 0.615 1.1677 -0.0402 -1.0022 30886TIP3 OH257762 9.462 10.564 9.722 -0.2869 0.1146 -0.2984 30886TIP3 H157763 9.533 10.564 9.657 0.4413 0.5344 0.4743 30886TIP3 H257764 9.490 10.628 9.788 -2.9569 2.9192 -1.6361 30887TIP3 OH257765 9.462 7.785 4.636 0.0350 -0.3537 -0.6070 30887TIP3 H157766 9.442 7.859 4.695 2.8768 0.3975 -0.4408 30887TIP3 H257767 9.527 7.820 4.576 -0.3696 -2.0866 -2.1265 30888TIP3 OH257768 8.641 1.883 1.772 -0.0580 0.6603 -0.6095 30888TIP3 H157769 8.727 1.843 1.791 -0.4636 0.0610 0.0134 30888TIP3 H257770 8.662 1.961 1.720 1.0264 1.7870 1.4067 30889TIP3 OH257771 10.943 2.651 5.927 -0.5435 0.1111 -0.5052 30889TIP3 H157772 11.021 2.621 5.974 -1.5288 -1.8505 -0.0239 30889TIP3 H257773 10.901 2.713 5.986 0.2236 0.5923 -0.4508 30890TIP3 OH257774 5.116 5.655 10.017 0.6559 0.0291 -0.0090 30890TIP3 H157775 5.144 5.685 10.103 0.6431 1.6039 -0.5240 30890TIP3 H257776 5.063 5.577 10.035 1.3883 -0.1963 1.3212 30891TIP3 OH257777 4.665 9.023 12.726 -0.5465 0.1373 -0.1325 30891TIP3 H157778 4.701 8.939 12.752 -2.0229 -0.2417 0.8718 30891TIP3 H257779 4.619 9.006 12.644 1.2087 0.5454 -1.2314 30892TIP3 OH257780 11.043 1.527 0.094 0.6425 0.4323 0.2026 30892TIP3 H157781 10.991 1.502 0.170 -0.5032 -0.2823 -0.7852 30892TIP3 H257782 11.003 1.608 0.063 1.1921 0.7952 0.4266 30893TIP3 OH257783 0.086 1.464 11.980 0.3533 0.0216 0.0974 30893TIP3 H157784 0.045 1.398 11.924 -1.0453 0.9868 -0.0674 30893TIP3 H257785 0.154 1.503 11.925 -0.5506 0.4910 -0.7201 30894TIP3 OH257786 5.916 9.015 13.490 -0.1396 -0.5596 -0.2863 30894TIP3 H157787 5.881 8.998 13.403 0.3188 2.9154 -1.3034 30894TIP3 H257788 5.839 9.010 13.548 -0.6855 -1.5450 -1.0535 30895TIP3 OH257789 4.843 2.859 1.105 -0.1671 -0.3569 -0.3327 30895TIP3 H157790 4.865 2.773 1.141 1.3285 0.0259 -0.2392 30895TIP3 H257791 4.828 2.913 1.183 2.4694 0.3195 -0.1932 30896TIP3 OH257792 2.855 8.522 12.821 0.2047 -0.4049 -0.6728 30896TIP3 H157793 2.792 8.594 12.824 1.0105 0.3624 -1.5549 30896TIP3 H257794 2.833 8.474 12.740 0.5067 -0.3706 -0.7745 30897TIP3 OH257795 5.428 0.492 1.309 -0.2361 0.3447 0.1123 30897TIP3 H157796 5.332 0.484 1.301 -0.3119 1.8453 -0.8533 30897TIP3 H257797 5.460 0.482 1.220 0.1736 3.3324 -0.1674 30898TIP3 OH257798 10.476 3.937 0.492 -0.0120 0.4014 0.1107 30898TIP3 H157799 10.401 3.882 0.514 0.2694 -0.6172 -1.3504 30898TIP3 H257800 10.437 4.015 0.452 -0.3085 -1.0153 -2.5708 30899TIP3 OH257801 4.217 2.633 11.504 -0.0795 -0.6541 -0.4793 30899TIP3 H157802 4.206 2.685 11.424 0.8982 3.1269 1.6177 30899TIP3 H257803 4.308 2.649 11.531 -0.3013 -2.0258 1.2555 30900TIP3 OH257804 0.592 2.214 10.009 0.0710 0.5914 -0.0672 30900TIP3 H157805 0.537 2.140 9.984 -0.3401 0.8661 0.0077 30900TIP3 H257806 0.609 2.202 10.102 -0.7688 1.0815 0.1565 30901TIP3 OH257807 0.738 8.732 10.709 -0.3993 0.3009 -0.3630 30901TIP3 H157808 0.660 8.740 10.765 -0.1760 -1.0256 0.1717 30901TIP3 H257809 0.703 8.703 10.625 -0.5211 -0.0654 -0.1916 30902TIP3 OH257810 3.021 5.699 1.154 0.2464 0.3819 -0.0933 30902TIP3 H157811 2.962 5.698 1.078 -2.3662 -1.1802 1.7859 30902TIP3 H257812 3.017 5.788 1.187 0.2043 0.6809 -0.8878 30903TIP3 OH257813 3.092 8.423 2.064 -0.1535 0.1828 -0.2796 30903TIP3 H157814 3.122 8.491 2.124 1.3188 -0.6561 -0.0073 30903TIP3 H257815 3.090 8.343 2.118 0.7459 -0.4910 -1.2020 30904TIP3 OH257816 5.586 11.188 11.296 -0.1523 0.1191 -0.6122 30904TIP3 H157817 5.675 11.156 11.311 0.1380 1.0645 -0.1867 30904TIP3 H257818 5.549 11.198 11.384 -0.0127 1.4880 -0.6850 30905TIP3 OH257819 4.334 10.893 1.797 -0.2692 0.5363 0.4232 30905TIP3 H157820 4.289 10.964 1.752 1.4169 2.0370 0.9908 30905TIP3 H257821 4.382 10.936 1.868 -2.0061 -1.5914 3.1314 30906TIP3 OH257822 1.209 3.642 1.056 -0.0883 -0.2493 -0.5339 30906TIP3 H157823 1.257 3.708 1.006 -2.7791 0.6114 -2.1956 30906TIP3 H257824 1.129 3.687 1.085 -0.2514 -1.7405 1.6041 30907TIP3 OH257825 7.513 10.356 10.471 0.1705 0.2025 0.0710 30907TIP3 H157826 7.607 10.377 10.467 0.4015 -0.9586 -1.7109 30907TIP3 H257827 7.495 10.343 10.564 1.3590 2.1267 0.6378 30908TIP3 OH257828 4.988 3.763 3.993 0.0125 -0.1508 0.0713 30908TIP3 H157829 4.916 3.806 3.946 0.5894 1.2747 0.4346 30908TIP3 H257830 5.026 3.832 4.047 2.4897 -0.5374 -1.0620 30909TIP3 OH257831 8.308 4.018 9.462 0.4185 -0.8245 -0.2690 30909TIP3 H157832 8.281 3.976 9.380 0.4802 -0.3293 -0.5505 30909TIP3 H257833 8.403 4.022 9.456 0.4805 -1.4900 0.1829 30910TIP3 OH257834 2.732 11.638 10.986 -0.0234 -0.1833 0.0505 30910TIP3 H157835 2.660 11.696 10.964 -0.1726 -0.6619 -0.7338 30910TIP3 H257836 2.774 11.680 11.061 -0.3274 0.7648 -0.2973 30911TIP3 OH257837 6.591 9.386 13.585 0.2024 -0.1328 -0.5273 30911TIP3 H157838 6.630 9.366 13.670 0.1350 -1.0173 -0.6882 30911TIP3 H257839 6.504 9.418 13.606 0.8061 1.3734 -0.1901 30912TIP3 OH257840 0.126 9.537 3.006 -1.0533 0.0534 0.2641 30912TIP3 H157841 0.154 9.543 2.915 -1.2124 -2.1905 0.0206 30912TIP3 H257842 0.033 9.558 3.005 -0.4374 3.5682 0.5167 30913TIP3 OH257843 9.581 3.829 8.963 -0.0988 0.7652 0.1606 30913TIP3 H157844 9.592 3.839 9.058 -1.7814 -0.2159 0.5065 30913TIP3 H257845 9.589 3.734 8.949 3.3776 1.1267 -1.2046 30914TIP3 OH257846 2.782 1.036 1.253 -0.1587 0.3230 -0.3375 30914TIP3 H157847 2.820 1.122 1.273 -0.4018 0.4938 -0.6033 30914TIP3 H257848 2.837 1.001 1.183 -0.5372 0.6084 -0.7838 30915TIP3 OH257849 8.831 7.221 11.302 -0.5527 -0.2122 1.1219 30915TIP3 H157850 8.867 7.284 11.365 1.5095 -0.2315 0.0454 30915TIP3 H257851 8.737 7.240 11.301 -0.0684 2.6616 1.0808 30916TIP3 OH257852 11.283 9.595 0.640 -0.3765 -0.1896 -0.2816 30916TIP3 H157853 11.260 9.506 0.666 -3.1851 0.5295 -0.0612 30916TIP3 H257854 11.335 9.584 0.560 -0.1453 -2.0105 0.0781 30917TIP3 OH257855 1.138 3.793 9.250 -0.0857 -0.4548 -0.3385 30917TIP3 H157856 1.107 3.789 9.160 -0.6198 1.6508 -0.3100 30917TIP3 H257857 1.219 3.742 9.251 0.1843 -0.0945 -2.1177 30918TIP3 OH257858 9.853 10.007 13.982 -0.4323 0.2897 -0.5625 30918TIP3 H157859 9.931 10.004 14.036 1.0532 -0.3056 -2.6216 30918TIP3 H257860 9.792 10.062 14.030 0.7600 -0.2487 1.6997 30919TIP3 OH257861 2.045 2.383 2.025 -0.0540 -0.5222 -0.2619 30919TIP3 H157862 1.950 2.385 2.021 -0.0230 -0.4014 -1.7636 30919TIP3 H257863 2.067 2.289 2.031 -0.2724 -0.4798 1.5165 30920TIP3 OH257864 10.502 1.629 0.236 -0.2693 0.1615 -0.0252 30920TIP3 H157865 10.521 1.722 0.224 -0.5123 0.3415 0.9218 30920TIP3 H257866 10.476 1.621 0.328 0.7854 -1.0116 0.2019 30921TIP3 OH257867 2.329 3.576 8.686 0.6267 0.3106 0.0392 30921TIP3 H157868 2.250 3.581 8.632 -0.6017 -1.7566 1.4825 30921TIP3 H257869 2.338 3.483 8.706 3.3540 0.5060 0.1236 30922TIP3 OH257870 10.303 6.073 3.697 0.0120 -0.4794 -0.9941 30922TIP3 H157871 10.355 6.001 3.733 -1.0562 -1.7797 -1.9495 30922TIP3 H257872 10.362 6.118 3.637 0.7380 -0.4705 -0.2822 30923TIP3 OH257873 11.252 6.505 2.698 0.0836 0.3543 0.5323 30923TIP3 H157874 11.172 6.480 2.651 1.0936 0.0142 -1.1320 30923TIP3 H257875 11.238 6.596 2.724 -0.1178 0.9498 -1.4830 30924TIP3 OH257876 8.800 7.153 10.307 -0.1855 -0.0146 0.5187 30924TIP3 H157877 8.843 7.168 10.223 1.3620 -1.9259 0.8957 30924TIP3 H257878 8.736 7.084 10.289 -3.5156 2.9274 -0.0872 30925TIP3 OH257879 4.098 3.760 4.842 0.4759 0.1482 -0.0513 30925TIP3 H157880 4.080 3.674 4.880 0.9290 -0.2747 -0.7659 30925TIP3 H257881 4.120 3.815 4.917 -0.8798 -0.0570 0.5373 30926TIP3 OH257882 6.924 1.425 13.755 -0.1734 0.2035 0.0146 30926TIP3 H157883 6.885 1.347 13.795 0.1175 0.1169 0.1281 30926TIP3 H257884 6.924 1.490 13.825 -0.1867 0.2284 -0.0086 30927TIP3 OH257885 4.809 6.269 3.381 -0.1465 -0.0400 0.3666 30927TIP3 H157886 4.871 6.197 3.383 0.9271 0.8203 -0.3984 30927TIP3 H257887 4.732 6.234 3.337 0.3136 -0.7494 0.1135 30928TIP3 OH257888 5.713 4.974 3.802 -0.3586 0.1516 0.9722 30928TIP3 H157889 5.634 5.029 3.797 0.6326 1.5868 0.3012 30928TIP3 H257890 5.707 4.932 3.888 -2.9521 -1.5668 0.0775 30929TIP3 OH257891 3.664 6.493 9.239 0.0310 -0.1029 0.0480 30929TIP3 H157892 3.686 6.544 9.318 -0.2235 -0.4353 0.3361 30929TIP3 H257893 3.749 6.475 9.199 0.0568 1.4909 -0.6617 30930TIP3 OH257894 5.160 9.834 8.840 0.0938 -0.0529 -0.3783 30930TIP3 H157895 5.107 9.837 8.761 -2.3829 -0.4937 1.1443 30930TIP3 H257896 5.233 9.894 8.823 -0.8004 0.4844 -2.6489 30931TIP3 OH257897 9.793 11.648 13.850 -0.5979 0.4486 0.2336 30931TIP3 H157898 9.698 11.634 13.854 -0.7311 -0.0003 -2.5459 30931TIP3 H257899 9.830 11.559 13.850 -0.2888 0.5758 -0.2484 30932TIP3 OH257900 8.166 5.565 14.137 -0.2822 0.4036 -0.2514 30932TIP3 H157901 8.160 5.597 14.047 1.2979 -0.4025 -0.6752 30932TIP3 H257902 8.133 5.476 14.133 1.5622 -0.3147 -0.4649 30933TIP3 OH257903 4.254 7.289 3.400 -0.5809 -0.1787 -0.0205 30933TIP3 H157904 4.271 7.199 3.373 -0.2982 -0.4655 1.0617 30933TIP3 H257905 4.266 7.288 3.495 0.1027 1.1441 -0.0676 30934TIP3 OH257906 4.842 3.759 11.036 -0.4647 0.4864 -0.2775 30934TIP3 H157907 4.935 3.772 11.055 -0.5352 0.1857 0.2869 30934TIP3 H257908 4.828 3.665 11.047 -1.1404 0.7114 1.0868 30935TIP3 OH257909 11.802 11.223 2.037 -0.0098 0.0207 -0.3837 30935TIP3 H157910 11.745 11.232 1.961 -0.5019 -1.4225 -0.1994 30935TIP3 H257911 11.878 11.278 2.016 0.3297 -1.1098 -2.3790 30936TIP3 OH257912 12.203 12.099 10.817 -0.0761 0.3257 -0.0412 30936TIP3 H157913 0.003 12.052 10.874 1.4402 1.7917 -0.3829 30936TIP3 H257914 12.219 12.063 10.730 -0.9202 -0.4708 0.1264 30937TIP3 OH257915 1.372 1.203 0.922 0.4359 -0.2956 -0.4922 30937TIP3 H157916 1.390 1.293 0.895 -0.0118 -0.0202 0.1230 30937TIP3 H257917 1.316 1.169 0.852 -0.1173 0.1886 -0.2992 30938TIP3 OH257918 11.657 1.938 4.606 0.1084 0.1474 0.0924 30938TIP3 H157919 11.602 1.860 4.602 -0.2568 0.4658 -1.7364 30938TIP3 H257920 11.660 1.971 4.516 0.8085 1.8590 0.6898 30939TIP3 OH257921 1.576 5.331 2.951 0.4961 0.3798 -0.0548 30939TIP3 H157922 1.489 5.351 2.987 0.9290 1.7541 0.3094 30939TIP3 H257923 1.589 5.238 2.969 -0.5049 0.3786 0.7456 30940TIP3 OH257924 3.984 5.872 12.800 0.5065 0.3801 0.0030 30940TIP3 H157925 3.930 5.949 12.816 0.4760 0.4287 -0.3296 30940TIP3 H257926 4.025 5.853 12.885 -0.2317 0.1825 0.3222 30941TIP3 OH257927 9.710 10.301 14.019 0.2497 0.0002 0.5141 30941TIP3 H157928 9.761 10.266 14.092 0.5065 2.6266 1.7298 30941TIP3 H257929 9.729 10.395 14.020 -0.6745 0.3011 -2.2334 30942TIP3 OH257930 0.646 1.984 4.276 -0.1928 0.6701 -0.0052 30942TIP3 H157931 0.551 1.983 4.267 -0.1929 -0.0523 0.0631 30942TIP3 H257932 0.665 1.912 4.336 0.3750 0.9911 0.2045 30943TIP3 OH257933 9.032 2.041 1.641 -0.1384 -0.4417 0.3396 30943TIP3 H157934 9.127 2.052 1.649 -0.3361 0.8519 1.1218 30943TIP3 H257935 9.018 2.015 1.550 1.0281 -1.5024 0.4328 30944TIP3 OH257936 2.630 9.664 0.685 0.5901 -0.3086 -0.1252 30944TIP3 H157937 2.712 9.645 0.641 0.1453 1.2078 -1.7018 30944TIP3 H257938 2.587 9.579 0.693 2.5139 -1.2205 1.2576 30945TIP3 OH257939 0.750 5.818 12.229 -0.2174 -0.0006 -0.2627 30945TIP3 H157940 0.817 5.816 12.161 0.0989 1.4494 -0.0255 30945TIP3 H257941 0.730 5.911 12.241 -1.9396 -0.3584 0.0035 30946TIP3 OH257942 9.061 2.067 2.748 0.4642 0.0339 0.0839 30946TIP3 H157943 9.085 1.998 2.685 -0.5033 -0.1930 -0.0596 30946TIP3 H257944 9.127 2.135 2.735 0.5527 -0.2091 -0.8650 30947TIP3 OH257945 4.904 2.099 2.437 0.8291 0.0727 -0.4435 30947TIP3 H157946 4.907 2.157 2.512 -2.3354 0.8876 -0.8384 30947TIP3 H257947 4.954 2.022 2.465 0.2318 0.5723 2.2881 30948TIP3 OH257948 5.902 0.855 12.450 -0.7398 -0.0240 -0.9589 30948TIP3 H157949 5.937 0.877 12.364 -0.0025 0.3757 -0.5721 30948TIP3 H257950 5.977 0.818 12.497 -0.8043 0.9234 -0.0847 30949TIP3 OH257951 8.454 5.430 14.125 0.7503 -0.1175 -0.5091 30949TIP3 H157952 8.385 5.497 14.135 -1.4021 -1.6710 -3.5130 30949TIP3 H257953 8.520 5.472 14.070 -0.5376 -0.3366 -2.2897 30950TIP3 OH257954 0.768 2.563 5.854 -0.0394 0.1318 0.9515 30950TIP3 H157955 0.779 2.499 5.924 0.5405 1.2534 1.9265 30950TIP3 H257956 0.856 2.593 5.833 -0.3815 1.8866 1.7818 30951TIP3 OH257957 12.050 2.385 1.352 -0.3311 0.0137 -0.6159 30951TIP3 H157958 12.002 2.400 1.271 -0.0597 0.2824 -0.7268 30951TIP3 H257959 12.032 2.462 1.406 -0.9925 -0.4319 -0.1781 30952TIP3 OH257960 6.919 3.508 10.944 0.2116 -0.0024 0.3103 30952TIP3 H157961 6.878 3.457 11.014 0.8373 0.0911 0.7526 30952TIP3 H257962 6.895 3.599 10.964 2.1928 0.2838 1.6998 30953TIP3 OH257963 3.388 9.901 12.422 -0.4929 0.2395 0.0985 30953TIP3 H157964 3.337 9.982 12.417 -1.9233 -0.6933 -1.3992 30953TIP3 H257965 3.454 9.911 12.353 0.6744 0.9579 1.2752 30954TIP3 OH257966 8.085 0.960 14.028 0.6156 0.1488 0.0897 30954TIP3 H157967 8.020 0.988 13.963 -0.5726 -1.6945 0.4178 30954TIP3 H257968 8.051 0.877 14.062 3.0911 -0.8227 0.3845 30955TIP3 OH257969 11.695 5.445 13.874 -0.5734 -0.3763 -0.2012 30955TIP3 H157970 11.743 5.428 13.793 -1.1552 -0.9629 -0.4290 30955TIP3 H257971 11.623 5.382 13.873 -2.3904 1.5900 -0.7098 30956TIP3 OH257972 6.463 0.084 12.185 -0.1846 -0.3281 -0.2296 30956TIP3 H157973 6.445 0.003 12.233 1.3899 0.1234 1.2074 30956TIP3 H257974 6.522 0.133 12.242 -0.7466 1.6504 -1.2697 30957TIP3 OH257975 9.677 7.064 13.371 1.0306 -0.1684 0.4450 30957TIP3 H157976 9.651 7.139 13.425 -0.7289 -1.3449 1.3066 30957TIP3 H257977 9.613 7.064 13.299 0.9373 -0.9110 0.5235 30958TIP3 OH257978 6.906 0.352 12.805 0.4157 0.0717 -0.1377 30958TIP3 H157979 6.970 0.290 12.772 1.8059 1.3865 -0.0063 30958TIP3 H257980 6.822 0.308 12.792 1.1036 -0.6892 -2.7000 30959TIP3 OH257981 4.425 4.202 14.040 0.2718 -0.2268 -0.8094 30959TIP3 H157982 4.455 4.216 14.130 1.1646 1.3851 -1.3225 30959TIP3 H257983 4.362 4.130 14.047 -1.3085 1.2250 1.4623 30960TIP3 OH257984 0.626 10.283 4.306 0.0991 -0.0513 0.3864 30960TIP3 H157985 0.541 10.269 4.350 0.5671 -0.7841 1.1076 30960TIP3 H257986 0.690 10.276 4.377 0.6243 3.3619 0.3697 30961TIP3 OH257987 7.217 8.954 11.948 -0.9588 -0.4616 0.8514 30961TIP3 H157988 7.241 9.027 12.006 0.8046 -0.6256 0.3971 30961TIP3 H257989 7.123 8.965 11.934 -0.6586 2.1652 0.2372 30962TIP3 OH257990 3.235 2.168 1.274 -0.9785 0.5215 0.0027 30962TIP3 H157991 3.308 2.230 1.280 -1.4772 0.9955 1.8484 30962TIP3 H257992 3.194 2.171 1.360 -3.7146 0.8991 -1.2019 30963TIP3 OH257993 3.092 9.825 12.496 0.2525 -0.1409 0.0128 30963TIP3 H157994 3.156 9.780 12.441 0.9352 0.1204 0.5668 30963TIP3 H257995 3.142 9.851 12.573 -0.6573 -0.4119 0.7112 30964TIP3 OH257996 4.810 3.193 11.120 -0.5395 -0.0513 -0.0953 30964TIP3 H157997 4.767 3.248 11.054 0.3080 0.7089 -0.0299 30964TIP3 H257998 4.788 3.103 11.094 -0.6673 0.2522 -1.0929 30965TIP3 OH257999 0.061 6.489 10.102 -0.1607 -0.0195 -0.1411 30965TIP3 H158000 0.142 6.504 10.054 -0.5189 -1.0779 -1.1403 30965TIP3 H258001 0.020 6.415 10.057 -0.3434 -1.3278 2.0419 30966TIP3 OH258002 9.621 3.846 9.243 -0.1140 -0.2175 -0.6645 30966TIP3 H158003 9.694 3.898 9.277 -0.6005 -1.4111 2.6261 30966TIP3 H258004 9.643 3.756 9.267 -3.3837 -0.4715 2.3420 30967TIP3 OH258005 9.717 3.735 13.438 -0.0620 -0.2042 -0.2979 30967TIP3 H158006 9.672 3.757 13.520 0.3442 -0.4976 0.0112 30967TIP3 H258007 9.712 3.639 13.433 0.9139 -0.2803 -0.0234 30968TIP3 OH258008 6.276 5.232 12.778 -0.3480 0.3420 -0.5221 30968TIP3 H158009 6.331 5.291 12.830 -2.1442 1.8433 -0.2270 30968TIP3 H258010 6.212 5.198 12.841 -0.3774 -0.6144 -1.0551 30969TIP3 OH258011 8.595 0.595 13.303 0.7188 0.2259 0.2495 30969TIP3 H158012 8.543 0.643 13.239 -0.3985 1.0034 1.6842 30969TIP3 H258013 8.658 0.659 13.337 1.5750 -0.2886 -0.3440 30970TIP3 OH258014 3.152 11.842 4.022 -0.1976 0.2957 -0.1841 30970TIP3 H158015 3.209 11.778 3.979 -0.5849 -1.0544 1.2047 30970TIP3 H258016 3.068 11.796 4.032 -0.7653 1.3588 0.0421 30971TIP3 OH258017 3.274 2.309 13.843 -0.4300 0.2500 -0.5660 30971TIP3 H158018 3.283 2.368 13.918 0.8887 -0.9362 0.2693 30971TIP3 H258019 3.223 2.359 13.779 -0.4674 1.7888 0.6015 30972TIP3 OH258020 3.968 5.519 9.484 0.1367 -0.0610 -0.2521 30972TIP3 H158021 3.897 5.491 9.541 0.8065 0.1612 0.7246 30972TIP3 H258022 3.931 5.590 9.432 0.1917 1.4224 1.6577 30973TIP3 OH258023 5.687 9.143 3.181 -0.0118 0.4440 0.8351 30973TIP3 H158024 5.711 9.066 3.233 1.3554 -0.2909 -0.7969 30973TIP3 H258025 5.628 9.109 3.114 -1.4186 1.3081 1.5696 30974TIP3 OH258026 1.969 2.182 4.443 -0.4247 -0.0150 -0.0970 30974TIP3 H158027 1.947 2.092 4.418 -0.8330 0.0664 -0.0493 30974TIP3 H258028 2.064 2.185 4.445 -0.4007 -0.3120 -0.5982 30975TIP3 OH258029 10.145 9.144 9.288 -0.2220 -0.8039 -0.3074 30975TIP3 H158030 10.052 9.157 9.270 0.2682 3.1365 -0.8824 30975TIP3 H258031 10.162 9.198 9.366 1.2749 -3.1112 1.1046 30976TIP3 OH258032 4.831 5.004 5.742 0.6157 0.0889 0.6466 30976TIP3 H158033 4.788 4.928 5.781 0.9308 -0.0516 0.7281 30976TIP3 H258034 4.829 4.987 5.648 -3.3229 2.0664 0.1723 30977TIP3 OH258035 7.030 10.387 9.458 -0.0547 0.0240 -0.3197 30977TIP3 H158036 7.045 10.319 9.392 0.2498 -0.9642 0.7299 30977TIP3 H258037 6.989 10.341 9.531 1.8933 0.5552 1.1922 30978TIP3 OH258038 5.598 10.057 4.270 0.1942 0.0748 0.2598 30978TIP3 H158039 5.631 9.974 4.235 -0.6581 0.2203 -0.9369 30978TIP3 H258040 5.617 10.052 4.364 0.8986 -1.1153 0.0762 30979TIP3 OH258041 9.729 11.514 11.790 0.8076 -0.2703 -0.1058 30979TIP3 H158042 9.810 11.538 11.836 -0.5298 0.7101 1.8508 30979TIP3 H258043 9.722 11.578 11.719 1.5787 -0.1833 -0.1149 30980TIP3 OH258044 10.230 3.524 10.262 -0.2396 0.6769 -0.0937 30980TIP3 H158045 10.200 3.467 10.192 -1.5201 0.1252 0.8706 30980TIP3 H258046 10.310 3.482 10.294 0.2712 0.8566 -1.1095 30981TIP3 OH258047 8.542 9.892 4.318 -0.2692 -0.3327 -0.1493 30981TIP3 H158048 8.461 9.936 4.345 -0.4391 -1.2655 0.9370 30981TIP3 H258049 8.525 9.799 4.332 1.0870 -0.5284 0.4009 30982TIP3 OH258050 7.914 1.133 0.546 0.1030 -0.0514 0.2459 30982TIP3 H158051 7.934 1.048 0.508 -0.3334 1.0111 -2.6593 30982TIP3 H258052 7.850 1.171 0.486 0.9704 2.6617 0.8971 30983TIP3 OH258053 9.941 7.032 9.350 -0.3272 0.4162 0.4680 30983TIP3 H158054 9.892 7.040 9.432 0.1483 0.8622 0.7165 30983TIP3 H258055 10.030 7.011 9.379 0.1736 1.9962 0.1350 30984TIP3 OH258056 4.742 0.802 2.911 0.0230 -0.4008 0.2503 30984TIP3 H158057 4.722 0.829 2.821 0.6213 1.4054 0.6228 30984TIP3 H258058 4.776 0.713 2.902 -3.1934 -1.6388 -0.9080 30985TIP3 OH258059 7.579 9.172 11.846 0.5518 -0.4277 0.1484 30985TIP3 H158060 7.583 9.146 11.938 1.9896 -0.1825 0.1736 30985TIP3 H258061 7.540 9.259 11.847 2.9736 0.7309 0.8178 30986TIP3 OH258062 4.433 2.161 9.435 -0.3642 0.5368 -0.2173 30986TIP3 H158063 4.495 2.135 9.503 0.2484 3.6728 0.5925 30986TIP3 H258064 4.347 2.155 9.477 -0.9934 -4.6106 -1.5858 30987TIP3 OH258065 4.541 8.305 3.546 -0.0789 0.2124 -0.3345 30987TIP3 H158066 4.463 8.276 3.594 0.6677 -2.5782 -0.6379 30987TIP3 H258067 4.612 8.296 3.610 0.5209 -0.9512 -1.1341 30988TIP3 OH258068 6.011 8.258 11.780 -0.6435 -0.1070 -0.5967 30988TIP3 H158069 6.069 8.262 11.856 0.4415 1.0070 -1.4424 30988TIP3 H258070 6.005 8.349 11.749 -1.6679 -0.4248 -1.4017 30989TIP3 OH258071 10.943 2.033 14.079 0.0629 -0.2107 0.3036 30989TIP3 H158072 10.884 2.048 14.152 0.1838 1.2869 0.1298 30989TIP3 H258073 11.013 2.097 14.092 1.0158 -1.1450 -0.1488 30990TIP3 OH258074 5.991 12.126 13.259 -0.0348 -0.4812 -0.2535 30990TIP3 H158075 5.968 12.170 13.177 -1.7512 0.0299 0.4558 30990TIP3 H258076 5.919 12.064 13.273 0.8574 -1.4236 0.2763 30991TIP3 OH258077 6.074 11.235 4.725 -0.2361 -0.2542 -0.4211 30991TIP3 H158078 6.022 11.314 4.710 0.2964 -0.2779 -2.6062 30991TIP3 H258079 6.074 11.190 4.641 2.4095 -0.7992 -0.1887 30992TIP3 OH258080 7.537 1.560 13.959 0.2559 -0.1486 -0.2555 30992TIP3 H158081 7.628 1.541 13.935 0.4209 0.7644 -0.3805 30992TIP3 H258082 7.485 1.530 13.884 0.4866 -0.2722 -0.3679 30993TIP3 OH258083 2.944 2.226 0.903 0.2433 -0.1522 -0.5852 30993TIP3 H158084 2.908 2.150 0.948 0.0240 0.4297 0.2347 30993TIP3 H258085 2.900 2.301 0.943 0.0627 0.3856 -1.7477 30994TIP3 OH258086 6.963 9.049 0.017 0.3378 -0.2886 -0.0348 30994TIP3 H158087 7.048 9.052 0.060 0.4134 -1.0378 -0.1097 30994TIP3 H258088 6.913 8.983 0.066 0.3879 -1.0732 -1.0067 30995TIP3 OH258089 4.151 11.409 12.850 -0.2677 0.0863 0.1129 30995TIP3 H158090 4.158 11.426 12.944 -1.4829 -0.4865 0.3312 30995TIP3 H258091 4.105 11.486 12.816 0.6045 0.5257 -0.1194 30996TIP3 OH258092 11.795 5.573 3.957 -0.3078 0.1013 0.1241 30996TIP3 H158093 11.750 5.521 4.024 -1.5409 1.2424 0.2234 30996TIP3 H258094 11.842 5.639 4.007 1.4433 -1.0015 0.0131 30997TIP3 OH258095 5.922 7.520 12.555 -0.0159 -0.2662 0.2379 30997TIP3 H158096 6.017 7.510 12.548 0.1596 0.0372 1.8354 30997TIP3 H258097 5.893 7.446 12.609 -0.9536 -1.3299 -1.6295 30998TIP3 OH258098 6.710 10.891 1.427 0.3957 0.7766 -0.3813 30998TIP3 H158099 6.675 10.858 1.344 0.9591 0.5362 -0.5230 30998TIP3 H258100 6.800 10.861 1.429 -0.0792 -0.6982 1.1053 30999TIP3 OH258101 2.850 4.855 0.707 0.7103 -0.0551 0.5300 30999TIP3 H158102 2.847 4.923 0.775 -0.9252 0.2329 0.2161 30999TIP3 H258103 2.934 4.868 0.664 0.0504 2.4869 -0.1784 31000TIP3 OH258104 2.818 0.608 10.553 0.0722 0.0217 -0.1901 31000TIP3 H158105 2.840 0.607 10.460 2.1488 -1.7636 0.2300 31000TIP3 H258106 2.728 0.575 10.557 0.4686 -1.3425 -1.4961 31001TIP3 OH258107 2.747 8.727 9.712 0.1522 0.1965 -0.4085 31001TIP3 H158108 2.838 8.716 9.686 0.4572 1.0126 0.2608 31001TIP3 H258109 2.751 8.786 9.788 -0.9751 0.6867 -0.7111 31002TIP3 OH258110 3.445 11.389 2.042 0.0028 0.2247 -0.2769 31002TIP3 H158111 3.454 11.460 2.105 -0.2113 -1.5765 1.8897 31002TIP3 H258112 3.354 11.361 2.050 -0.7834 1.5042 -3.2490 31003TIP3 OH258113 3.638 11.142 0.757 -0.5735 0.1628 -0.0488 31003TIP3 H158114 3.663 11.231 0.779 -1.5269 -0.2521 3.3281 31003TIP3 H258115 3.542 11.143 0.755 -0.5817 -0.6183 -0.9602 31004TIP3 OH258116 11.670 11.015 13.240 -0.9928 0.2453 0.0046 31004TIP3 H158117 11.608 10.945 13.224 -0.3827 -0.4300 0.5155 31004TIP3 H258118 11.753 10.971 13.257 0.0180 1.1552 -2.1423 31005TIP3 OH258119 0.779 7.731 5.091 0.0760 -0.5143 -0.0367 31005TIP3 H158120 0.754 7.746 5.182 -1.7171 2.2870 -0.8767 31005TIP3 H258121 0.870 7.760 5.086 -0.2443 0.6708 0.5898 31006TIP3 OH258122 4.163 8.951 3.546 0.5442 -0.1108 -0.0295 31006TIP3 H158123 4.235 8.968 3.486 -0.0766 0.4236 -0.6465 31006TIP3 H258124 4.136 8.861 3.527 -1.3877 0.8508 -2.5389 31007TIP3 OH258125 3.341 9.076 11.330 -0.0048 -0.1797 -0.2739 31007TIP3 H158126 3.401 9.007 11.302 -0.7100 -1.7847 1.9120 31007TIP3 H258127 3.254 9.038 11.323 -0.5512 1.0783 -0.5999 31008TIP3 OH258128 7.015 1.706 9.463 -0.3511 -0.2943 -0.6086 31008TIP3 H158129 6.953 1.681 9.532 -0.4900 0.9630 -0.2605 31008TIP3 H258130 6.967 1.692 9.381 -1.2870 1.0875 -0.3328 31009TIP3 OH258131 7.972 3.900 9.322 0.4364 -0.3059 0.2635 31009TIP3 H158132 8.014 3.878 9.405 1.8639 0.1055 -0.3197 31009TIP3 H258133 7.929 3.984 9.339 0.6316 -0.2742 0.6152 31010TIP3 OH258134 8.136 9.026 9.748 0.0881 0.2920 0.6443 31010TIP3 H158135 8.136 8.945 9.799 -1.5274 -0.3506 -0.2948 31010TIP3 H258136 8.059 9.074 9.779 -1.2530 -0.3550 -1.4772 31011TIP3 OH258137 6.842 6.372 10.503 -0.3197 0.1569 -0.6585 31011TIP3 H158138 6.789 6.415 10.569 -0.1480 -0.7409 0.0954 31011TIP3 H258139 6.790 6.296 10.476 1.2113 -1.7517 1.3673 31012TIP3 OH258140 10.303 3.682 12.800 -0.3760 0.3637 0.1463 31012TIP3 H158141 10.226 3.728 12.767 0.5809 1.0384 -1.2373 31012TIP3 H258142 10.315 3.717 12.888 -0.1557 2.2284 -0.5723 31013TIP3 OH258143 8.896 2.801 13.797 -0.4853 0.2424 0.5796 31013TIP3 H158144 8.885 2.718 13.751 1.5073 -0.5205 1.3743 31013TIP3 H258145 8.904 2.866 13.728 -3.1427 0.0014 -0.0567 31014TIP3 OH258146 7.059 8.150 13.496 -0.6563 -0.0275 -0.3665 31014TIP3 H158147 7.141 8.116 13.532 0.2459 0.1825 -2.1115 31014TIP3 H258148 6.996 8.079 13.507 -0.3186 -0.1157 1.1943 31015TIP3 OH258149 3.714 4.050 13.622 -0.4780 0.5050 -0.3641 31015TIP3 H158150 3.744 3.976 13.675 -0.3376 0.0447 -1.0831 31015TIP3 H258151 3.774 4.121 13.644 1.1569 -0.3906 -1.7678 31016TIP3 OH258152 7.054 8.429 3.315 -0.2028 0.0984 -0.5257 31016TIP3 H158153 6.994 8.413 3.388 0.3926 -1.1278 -0.2745 31016TIP3 H258154 6.997 8.438 3.239 -0.8026 0.8652 -0.0014 31017TIP3 OH258155 10.583 9.581 12.468 0.0357 -0.5315 0.0277 31017TIP3 H158156 10.647 9.585 12.396 -0.3394 1.3804 -0.2473 31017TIP3 H258157 10.582 9.489 12.494 1.9308 -0.8467 -0.8399 31018TIP3 OH258158 6.201 1.565 10.316 -0.6982 -0.2559 -0.2700 31018TIP3 H158159 6.176 1.653 10.346 -1.2757 -0.5238 0.0491 31018TIP3 H258160 6.227 1.519 10.395 0.4138 -0.1270 -0.5429 31019TIP3 OH258161 0.353 5.023 0.899 -0.0423 0.9404 0.5858 31019TIP3 H158162 0.340 5.053 0.989 0.0919 0.8128 0.6488 31019TIP3 H258163 0.433 5.068 0.871 0.3023 0.4466 0.7677 31020TIP3 OH258164 10.751 8.226 0.465 0.2974 -0.0513 -0.2741 31020TIP3 H158165 10.686 8.209 0.397 1.4693 0.7426 -1.6645 31020TIP3 H258166 10.747 8.321 0.479 0.3239 -0.1602 0.5211 31021TIP3 OH258167 6.967 3.003 4.424 -0.2913 -0.1975 0.1365 31021TIP3 H158168 6.966 3.005 4.520 -0.6694 0.3684 0.1243 31021TIP3 H258169 7.037 3.063 4.400 -0.5861 0.1134 0.0498 31022TIP3 OH258170 1.886 8.530 4.078 0.0589 -0.3513 -0.2195 31022TIP3 H158171 1.826 8.486 4.018 0.9601 -0.1582 -1.3030 31022TIP3 H258172 1.889 8.473 4.155 0.2943 -1.6014 -1.1155 31023TIP3 OH258173 4.927 5.042 9.254 -0.9344 -0.1311 0.3230 31023TIP3 H158174 4.946 4.958 9.214 -1.9334 -0.8596 1.3233 31023TIP3 H258175 4.912 5.101 9.179 1.3571 -0.4028 -0.4151 31024TIP3 OH258176 11.806 10.260 14.071 0.1159 -0.2579 -0.5879 31024TIP3 H158177 11.740 10.283 14.137 -0.6179 0.7658 -1.6365 31024TIP3 H258178 11.881 10.316 14.093 -0.6078 1.0653 -1.3785 31025TIP3 OH258179 10.963 5.363 2.184 0.0505 0.0055 0.0783 31025TIP3 H158180 10.915 5.436 2.223 -0.2081 -0.4034 0.5316 31025TIP3 H258181 10.951 5.290 2.245 0.3180 -0.4159 -0.3605 31026TIP3 OH258182 5.861 3.056 9.918 0.2095 0.0115 0.2446 31026TIP3 H158183 5.951 3.036 9.946 -0.1066 -0.5272 0.8903 31026TIP3 H258184 5.806 3.004 9.975 -0.5804 1.5517 0.9482 31027TIP3 OH258185 3.998 10.323 1.599 -0.5129 0.5171 0.8648 31027TIP3 H158186 4.015 10.256 1.533 0.0893 -0.4864 2.0036 31027TIP3 H258187 4.083 10.367 1.611 -0.5286 0.4438 1.2465 31028TIP3 OH258188 6.740 3.210 13.919 -0.8335 -0.8276 0.1155 31028TIP3 H158189 6.834 3.218 13.902 -0.7463 -2.2722 -0.2247 31028TIP3 H258190 6.714 3.296 13.951 0.6048 -0.4028 0.2127 31029TIP3 OH258191 9.896 7.983 0.482 -0.1344 0.9131 0.2847 31029TIP3 H158192 9.870 8.022 0.565 1.6582 1.1304 0.7706 31029TIP3 H258193 9.947 8.051 0.438 -0.7747 0.6816 -0.8650 31030TIP3 OH258194 11.748 11.455 12.192 0.0490 0.2674 -0.0742 31030TIP3 H158195 11.668 11.475 12.143 -0.4151 1.2224 1.0276 31030TIP3 H258196 11.810 11.522 12.165 0.4705 -0.4219 -0.8634 31031TIP3 OH258197 4.209 3.531 2.742 0.3053 -0.3625 0.1503 31031TIP3 H158198 4.301 3.551 2.726 -0.2183 1.1865 -1.1782 31031TIP3 H258199 4.162 3.574 2.670 -1.5062 -0.5863 1.1368 31032TIP3 OH258200 9.756 3.466 4.475 -0.3632 0.2076 0.0212 31032TIP3 H158201 9.767 3.523 4.552 -0.2511 1.3022 -0.7779 31032TIP3 H258202 9.790 3.381 4.503 -0.1959 0.6178 1.1351 31033TIP3 OH258203 5.183 6.563 4.142 -0.2481 0.4287 -0.0143 31033TIP3 H158204 5.208 6.536 4.054 0.4478 0.3107 0.2104 31033TIP3 H258205 5.091 6.540 4.150 0.0019 -0.6858 -0.2742 31034TIP3 OH258206 9.981 9.461 10.781 -0.5030 0.4365 -0.1718 31034TIP3 H158207 10.002 9.465 10.874 -1.3377 -3.3677 0.3695 31034TIP3 H258208 9.894 9.499 10.774 0.2180 2.2676 0.2323 31035TIP3 OH258209 5.899 2.560 11.199 -0.0087 -0.1090 -0.8303 31035TIP3 H158210 5.898 2.528 11.289 -0.4430 0.8066 -0.4989 31035TIP3 H258211 5.834 2.506 11.154 -0.9854 0.5011 -0.1966 31036TIP3 OH258212 10.912 4.941 1.643 -0.2713 -0.6405 0.2034 31036TIP3 H158213 10.818 4.958 1.650 -0.0009 0.8737 0.6169 31036TIP3 H258214 10.920 4.847 1.655 -1.9327 -1.1653 -2.1777 31037TIP3 OH258215 8.307 1.685 3.873 0.1503 -0.1183 0.0585 31037TIP3 H158216 8.292 1.598 3.910 0.6122 -0.0175 0.4969 31037TIP3 H258217 8.384 1.718 3.919 -1.0686 1.2557 1.2491 31038TIP3 OH258218 2.111 2.125 2.083 -0.0008 0.0998 0.0278 31038TIP3 H158219 2.183 2.089 2.136 0.7751 -2.1257 -2.3716 31038TIP3 H258220 2.033 2.078 2.113 -0.4805 2.0237 2.1450 31039TIP3 OH258221 9.367 8.882 0.572 0.0439 0.2238 0.7294 31039TIP3 H158222 9.390 8.884 0.479 0.3826 -0.8792 0.7736 31039TIP3 H258223 9.320 8.800 0.584 1.4583 -0.4849 1.8318 31040TIP3 OH258224 4.659 5.222 11.091 0.4582 -0.6972 -0.2339 31040TIP3 H158225 4.687 5.312 11.110 -0.5385 -0.9478 3.1898 31040TIP3 H258226 4.564 5.224 11.101 0.5395 -2.3822 1.7102 31041TIP3 OH258227 10.491 6.387 2.675 0.3016 -0.1706 -0.1655 31041TIP3 H158228 10.556 6.456 2.673 -0.5541 0.8177 2.1347 31041TIP3 H258229 10.541 6.307 2.693 1.0405 0.3162 -0.0200 31042TIP3 OH258230 7.494 9.005 14.119 0.1061 0.0350 -0.2727 31042TIP3 H158231 7.489 9.055 14.037 -0.3100 1.0115 0.3314 31042TIP3 H258232 7.577 8.958 14.113 0.6776 1.0673 -0.7242 31043TIP3 OH258233 7.897 5.158 12.446 -0.1475 -0.0368 0.0001 31043TIP3 H158234 7.931 5.214 12.376 0.4142 -0.3211 0.0399 31043TIP3 H258235 7.895 5.214 12.523 -1.3102 0.4460 -0.3572 31044TIP3 OH258236 10.685 9.769 1.045 -0.5867 0.1600 0.5681 31044TIP3 H158237 10.729 9.706 0.988 -1.0175 1.5235 -1.3477 31044TIP3 H258238 10.704 9.737 1.134 -0.4479 -2.3954 -0.2906 31045TIP3 OH258239 4.465 10.887 3.268 0.1623 0.0328 -0.7287 31045TIP3 H158240 4.460 10.981 3.250 0.6970 0.4531 1.1364 31045TIP3 H258241 4.375 10.861 3.286 0.0068 0.1622 -1.2887 31046TIP3 OH258242 8.096 3.425 0.522 0.2364 0.0152 -0.1359 31046TIP3 H158243 8.056 3.508 0.498 0.6512 0.2374 -0.0698 31046TIP3 H258244 8.187 3.434 0.494 0.7376 0.2642 1.4709 31047TIP3 OH258245 1.544 2.852 13.312 0.1716 0.0045 -0.0479 31047TIP3 H158246 1.591 2.895 13.241 -0.3258 -0.1146 -0.4557 31047TIP3 H258247 1.595 2.871 13.390 0.2976 0.8071 -0.3188 31048TIP3 OH258248 3.121 2.806 9.445 -0.0626 -0.1324 -0.6037 31048TIP3 H158249 3.186 2.841 9.385 0.6578 -3.5314 -2.0343 31048TIP3 H258250 3.037 2.822 9.401 0.4089 -1.9371 -2.3045 31049TIP3 OH258251 3.452 2.592 12.896 -0.2843 -0.1235 0.0039 31049TIP3 H158252 3.405 2.570 12.816 2.2171 0.0009 -1.6005 31049TIP3 H258253 3.424 2.681 12.917 -0.6842 -0.0183 -0.9359 31050TIP3 OH258254 8.608 7.962 11.678 0.7723 -0.1716 -0.1779 31050TIP3 H158255 8.548 7.895 11.644 0.2270 0.1892 0.0567 31050TIP3 H258256 8.577 8.044 11.639 0.3483 0.2005 0.9047 31051TIP3 OH258257 0.126 10.687 3.098 0.0688 0.2689 -0.6390 31051TIP3 H158258 0.140 10.679 3.193 1.8529 -2.4200 -1.0159 31051TIP3 H258259 0.045 10.640 3.081 0.7627 -0.9719 -0.6267 31052TIP3 OH258260 3.338 2.841 10.663 -0.1873 0.2021 0.2375 31052TIP3 H158261 3.263 2.792 10.696 -0.3185 0.8408 0.9115 31052TIP3 H258262 3.407 2.826 10.727 -0.2847 1.0364 0.5476 31053TIP3 OH258263 8.078 8.188 13.707 -0.1683 -0.4332 0.3489 31053TIP3 H158264 8.105 8.252 13.773 0.7246 1.1125 -1.4458 31053TIP3 H258265 8.154 8.178 13.650 -0.6186 -2.4010 0.0162 31054TIP3 OH258266 11.452 9.081 12.964 -0.0181 0.4078 0.3392 31054TIP3 H158267 11.408 9.021 13.025 0.0998 -0.0339 -0.0061 31054TIP3 H258268 11.425 9.050 12.877 0.8757 0.2059 0.1253 31055TIP3 OH258269 0.016 7.416 10.106 0.4050 0.0197 -0.6372 31055TIP3 H158270 0.091 7.403 10.164 0.7586 1.7295 -0.6554 31055TIP3 H258271 12.201 7.417 10.164 0.5185 -0.4167 -0.4732 31056TIP3 OH258272 3.939 0.661 14.051 1.0609 0.6006 -0.4087 31056TIP3 H158273 3.973 0.711 13.977 1.7047 -1.7733 -1.8127 31056TIP3 H258274 3.860 0.619 14.018 1.3859 -0.5313 0.2085 31057TIP3 OH258275 7.030 3.276 2.879 -0.4948 0.5786 -0.0084 31057TIP3 H158276 7.122 3.276 2.854 -0.1319 -2.5253 0.8989 31057TIP3 H258277 7.029 3.315 2.967 0.0406 0.1719 0.1833 31058TIP3 OH258278 4.040 6.381 1.392 0.2979 0.8170 0.0910 31058TIP3 H158279 4.124 6.379 1.345 0.3542 0.1420 0.2101 31058TIP3 H258280 4.058 6.433 1.471 0.9444 -0.3377 0.7339 31059TIP3 OH258281 4.567 0.373 11.624 0.0544 -0.2389 -0.1607 31059TIP3 H158282 4.542 0.438 11.689 -0.2908 1.5329 -1.9853 31059TIP3 H258283 4.591 0.423 11.546 1.2263 -2.2377 -1.1772 31060TIP3 OH258284 9.746 0.447 4.737 -0.2731 -0.0527 -0.1008 31060TIP3 H158285 9.813 0.467 4.671 -0.5621 0.1908 -0.3256 31060TIP3 H258286 9.705 0.532 4.756 0.6031 0.0848 1.2776 31061TIP3 OH258287 9.279 0.397 10.842 0.3255 -0.6024 0.2604 31061TIP3 H158288 9.345 0.341 10.802 0.1040 -1.0803 0.5609 31061TIP3 H258289 9.290 0.384 10.936 -0.7690 -1.3680 0.3014 31062TIP3 OH258290 4.258 10.027 12.187 -0.2941 -0.0595 0.6913 31062TIP3 H158291 4.291 10.103 12.235 0.5625 0.2021 -0.2734 31062TIP3 H258292 4.332 9.998 12.134 -1.6482 0.7659 -1.8386 31063TIP3 OH258293 0.853 9.246 0.271 -0.1359 -0.0140 -0.2351 31063TIP3 H158294 0.918 9.177 0.266 -0.4322 -0.3669 0.6716 31063TIP3 H258295 0.827 9.249 0.363 -1.9642 -0.4114 -0.7066 31064TIP3 OH258296 11.266 2.532 1.623 -0.2679 -0.3984 0.1111 31064TIP3 H158297 11.215 2.490 1.554 1.3687 -0.3484 -1.2019 31064TIP3 H258298 11.221 2.509 1.704 -1.5302 -1.5342 -0.8717 31065TIP3 OH258299 1.403 0.067 2.105 0.0729 -0.0260 -0.0642 31065TIP3 H158300 1.423 12.235 2.103 0.4700 0.0494 0.2305 31065TIP3 H258301 1.367 0.086 2.018 -2.2541 -0.9368 0.6102 31066TIP3 OH258302 2.984 7.169 13.568 0.6656 -0.0075 -0.3817 31066TIP3 H158303 2.989 7.145 13.476 2.7039 -1.4484 0.0339 31066TIP3 H258304 3.075 7.171 13.597 0.0844 0.7732 1.5215 31067TIP3 OH258305 12.139 8.576 1.684 -0.2388 -0.1059 -0.0456 31067TIP3 H158306 12.169 8.664 1.662 -0.3128 -0.1207 -0.2093 31067TIP3 H258307 12.085 8.550 1.609 1.1320 -0.9528 -0.7816 31068TIP3 OH258308 10.596 7.296 8.421 -0.1726 0.3953 -0.3416 31068TIP3 H158309 10.679 7.294 8.468 -0.3507 -1.5462 -0.0303 31068TIP3 H258310 10.576 7.389 8.412 0.1075 0.9406 3.0456 31069TIP3 OH258311 4.880 9.451 2.898 -0.1117 -0.4897 0.1691 31069TIP3 H158312 4.800 9.400 2.894 0.2822 -1.0444 -2.2543 31069TIP3 H258313 4.858 9.533 2.854 0.8029 -0.9602 -1.2447 31070TIP3 OH258314 4.445 8.172 11.148 -0.4534 0.0264 0.3304 31070TIP3 H158315 4.422 8.257 11.110 -2.7187 -1.5457 -2.1452 31070TIP3 H258316 4.383 8.160 11.220 0.8020 0.9668 1.6548 31071TIP3 OH258317 3.987 6.097 3.258 -0.4980 -0.0560 -0.0055 31071TIP3 H158318 4.049 6.079 3.187 1.2517 0.1806 1.4011 31071TIP3 H258319 4.019 6.044 3.331 -1.2963 0.9359 1.0957 31072TIP3 OH258320 10.508 8.533 0.409 0.6094 -0.0199 -0.1251 31072TIP3 H158321 10.459 8.515 0.489 1.6188 -1.2794 0.2450 31072TIP3 H258322 10.574 8.596 0.435 -0.1200 0.8599 -0.3739 31073TIP3 OH258323 8.963 5.813 12.912 0.2145 -0.2833 -0.0126 31073TIP3 H158324 9.026 5.753 12.952 -1.4771 -2.4548 -0.4592 31073TIP3 H258325 9.000 5.832 12.826 0.4247 -1.2320 -0.1372 31074TIP3 OH258326 6.095 4.770 2.559 0.0697 -0.4075 0.3640 31074TIP3 H158327 6.103 4.687 2.512 2.9463 -2.3173 3.7618 31074TIP3 H258328 6.031 4.753 2.628 0.9634 0.0244 1.3266 31075TIP3 OH258329 10.256 7.003 4.997 -0.7666 -0.0191 -0.0783 31075TIP3 H158330 10.172 7.048 4.998 -0.6760 0.1457 0.3305 31075TIP3 H258331 10.321 7.074 4.996 -0.4461 0.1562 5.3675 31076TIP3 OH258332 5.573 1.782 4.517 -0.3678 -0.5578 -0.1424 31076TIP3 H158333 5.545 1.857 4.464 0.9468 0.0714 0.0285 31076TIP3 H258334 5.596 1.820 4.602 0.1336 -1.1787 0.0048 31077TIP3 OH258335 10.637 4.408 2.025 0.7030 0.4397 0.2202 31077TIP3 H158336 10.699 4.477 2.001 2.9946 -1.1454 1.2800 31077TIP3 H258337 10.687 4.348 2.081 -1.6784 -1.1763 0.7877 31078TIP3 OH258338 7.731 0.385 11.702 -0.6024 -0.1574 -0.5036 31078TIP3 H158339 7.759 0.297 11.675 -0.1116 -0.0153 -0.4603 31078TIP3 H258340 7.769 0.443 11.636 0.3270 0.1629 0.2938 31079TIP3 OH258341 12.066 5.613 10.680 0.1616 0.3659 -0.0442 31079TIP3 H158342 12.043 5.577 10.594 0.0832 -0.7312 0.4152 31079TIP3 H258343 12.162 5.618 10.679 0.0830 2.0781 -0.8491 31080TIP3 OH258344 5.581 10.296 1.609 -0.0825 -0.2744 0.1004 31080TIP3 H158345 5.565 10.257 1.695 -1.5390 -0.9216 -0.4339 31080TIP3 H258346 5.569 10.390 1.622 0.0602 -0.3367 0.6837 31081TIP3 OH258347 4.536 2.162 12.444 -0.1305 -0.8874 0.4150 31081TIP3 H158348 4.619 2.150 12.399 -0.5691 -1.3963 -0.2867 31081TIP3 H258349 4.470 2.157 12.375 -0.7899 -1.1765 1.0462 31082TIP3 OH258350 0.779 10.632 11.194 -0.6393 0.0424 0.4873 31082TIP3 H158351 0.845 10.700 11.182 -0.0440 -0.1948 2.2278 31082TIP3 H258352 0.766 10.627 11.289 -1.4723 -1.5167 0.3283 31083TIP3 OH258353 10.007 7.089 12.348 0.7885 -0.2906 -0.1247 31083TIP3 H158354 9.996 6.996 12.368 3.4155 -0.4949 0.7224 31083TIP3 H258355 9.962 7.101 12.265 -0.2058 -2.1491 0.0884 31084TIP3 OH258356 5.959 10.655 10.870 -0.3844 0.0018 -0.3468 31084TIP3 H158357 5.897 10.725 10.890 -1.5172 -0.8851 -0.6307 31084TIP3 H258358 6.011 10.645 10.949 -0.3119 1.0649 -0.2574 31085TIP3 OH258359 10.252 0.462 1.684 0.5712 -0.3262 0.1135 31085TIP3 H158360 10.286 0.499 1.603 0.2093 0.0252 0.1166 31085TIP3 H258361 10.177 0.409 1.656 2.3466 -2.8710 -0.1534 31086TIP3 OH258362 0.526 1.693 5.273 0.1236 -0.7039 0.5270 31086TIP3 H158363 0.496 1.761 5.333 -1.1416 -0.7790 -0.0004 31086TIP3 H258364 0.474 1.705 5.194 0.4593 -1.7734 0.1218 31087TIP3 OH258365 8.223 4.670 3.021 0.3687 -0.2550 -0.0542 31087TIP3 H158366 8.128 4.673 3.028 0.3296 -0.0253 -0.6570 31087TIP3 H258367 8.252 4.761 3.029 0.7532 -0.5349 2.7196 31088TIP3 OH258368 2.334 1.095 11.834 0.3930 0.1778 -0.2199 31088TIP3 H158369 2.374 1.009 11.842 1.6172 0.7925 0.5334 31088TIP3 H258370 2.253 1.089 11.885 1.3796 -0.0019 1.3832 31089TIP3 OH258371 5.488 10.264 2.545 -0.3126 0.0353 -0.0129 31089TIP3 H158372 5.466 10.265 2.638 -0.6741 1.0315 -0.0943 31089TIP3 H258373 5.477 10.355 2.517 0.3548 -0.1416 -0.9008 31090TIP3 OH258374 5.048 2.660 0.399 -0.2379 -0.1129 0.3188 31090TIP3 H158375 4.971 2.633 0.451 0.9187 -2.4257 0.9922 31090TIP3 H258376 5.019 2.652 0.308 -0.7950 -1.1073 0.5632 31091TIP3 OH258377 8.660 2.410 10.459 0.0896 -0.2920 0.7927 31091TIP3 H158378 8.749 2.436 10.437 0.2149 0.3637 1.9966 31091TIP3 H258379 8.660 2.315 10.453 0.5778 -0.2352 -0.2420 31092TIP3 OH258380 2.727 1.100 1.715 -0.0658 -0.1265 0.4685 31092TIP3 H158381 2.733 1.180 1.767 1.0540 0.9910 -1.2962 31092TIP3 H258382 2.678 1.126 1.637 0.4887 -1.1075 -0.2275 31093TIP3 OH258383 0.769 11.233 1.578 -0.1886 0.4689 0.1965 31093TIP3 H158384 0.727 11.315 1.555 -0.4867 0.8553 1.9634 31093TIP3 H258385 0.840 11.223 1.514 -0.4734 1.8129 -0.3559 31094TIP3 OH258386 2.733 5.148 10.176 0.6956 -0.7451 0.4114 31094TIP3 H158387 2.654 5.148 10.121 0.7481 -0.4760 0.3383 31094TIP3 H258388 2.793 5.209 10.133 1.1755 -1.3907 0.1371 31095TIP3 OH258389 9.653 0.159 9.873 0.8171 0.1045 0.1746 31095TIP3 H158390 9.612 0.203 9.948 -0.0869 1.7663 -1.2205 31095TIP3 H258391 9.738 0.131 9.906 -0.6915 -1.9523 2.6805 31096TIP3 OH258392 0.411 5.366 2.046 -0.4479 0.3645 -0.1269 31096TIP3 H158393 0.337 5.318 2.082 -0.6496 0.2919 -0.6293 31096TIP3 H258394 0.385 5.388 1.956 0.6932 -0.8930 -0.8050 31097TIP3 OH258395 4.286 11.837 4.805 0.2107 0.1905 -0.5911 31097TIP3 H158396 4.289 11.933 4.808 3.4449 0.2081 -0.3241 31097TIP3 H258397 4.363 11.813 4.753 -2.0839 -2.2698 -3.1545 31098TIP3 OH258398 8.512 4.999 1.111 0.0829 0.0993 0.1248 31098TIP3 H158399 8.454 5.053 1.058 -0.4788 -0.3487 0.2618 31098TIP3 H258400 8.598 5.039 1.103 -0.1428 0.4562 -0.5307 31099TIP3 OH258401 0.883 5.897 11.958 0.3755 0.2117 0.3639 31099TIP3 H158402 0.889 5.984 11.919 1.7097 0.8763 1.9424 31099TIP3 H258403 0.928 5.840 11.896 -2.4965 0.1159 -1.8595 31100TIP3 OH258404 0.050 1.765 11.456 -0.0759 0.3364 0.6168 31100TIP3 H158405 0.002 1.707 11.397 -0.2908 0.0555 1.0587 31100TIP3 H258406 0.114 1.809 11.400 0.1601 -0.4024 0.2802 31101TIP3 OH258407 12.213 0.014 14.099 0.3495 -0.1598 0.2020 31101TIP3 H158408 12.210 0.056 14.185 0.3523 0.4072 -0.0669 31101TIP3 H258409 12.260 12.193 14.113 2.1987 0.8599 0.3606 31102TIP3 OH258410 6.273 8.788 12.799 -0.0705 -1.0158 -0.5126 31102TIP3 H158411 6.296 8.837 12.720 0.4901 -0.4419 -0.0054 31102TIP3 H258412 6.358 8.761 12.836 -0.3163 -1.1256 -0.0205 31103TIP3 OH258413 7.670 9.302 10.944 -0.4038 -0.1114 -0.2493 31103TIP3 H158414 7.595 9.362 10.946 -0.1676 0.1983 -0.6163 31103TIP3 H258415 7.736 9.346 10.997 0.1397 0.4583 -1.3668 31104TIP3 OH258416 10.475 2.072 2.062 0.3156 -0.0547 0.0822 31104TIP3 H158417 10.514 1.985 2.060 -2.6748 -1.6261 1.7527 31104TIP3 H258418 10.442 2.086 1.974 -3.4701 -2.9942 0.7664 31105TIP3 OH258419 9.975 6.119 10.644 0.1999 0.1331 -0.0135 31105TIP3 H158420 10.069 6.127 10.658 0.1375 1.2087 -0.1161 31105TIP3 H258421 9.953 6.189 10.583 -0.5236 -0.7036 -0.7367 31106TIP3 OH258422 3.045 7.249 9.426 0.1381 -0.0210 0.4412 31106TIP3 H158423 3.082 7.333 9.401 0.0160 -0.5279 -1.6619 31106TIP3 H258424 3.121 7.195 9.449 0.3470 0.2167 0.3051 31107TIP3 OH258425 12.180 0.456 3.360 -0.1118 -0.2210 0.4206 31107TIP3 H158426 12.150 0.366 3.365 -1.5282 0.2757 1.6242 31107TIP3 H258427 0.013 0.449 3.345 -0.5379 -1.8461 -2.1013 31108TIP3 OH258428 4.172 11.307 13.367 -0.4276 -0.1664 -0.4537 31108TIP3 H158429 4.177 11.216 13.336 -0.6838 0.2236 -1.7386 31108TIP3 H258430 4.242 11.315 13.431 1.5612 -0.4983 -2.4583 31109TIP3 OH258431 8.513 6.436 11.074 0.1814 0.1700 0.0718 31109TIP3 H158432 8.425 6.469 11.055 0.7764 1.5951 -0.3913 31109TIP3 H258433 8.557 6.436 10.989 0.9889 0.6472 0.4823 31110TIP3 OH258434 9.918 0.086 10.774 0.7263 -0.0423 0.1762 31110TIP3 H158435 9.872 0.016 10.727 1.3960 -1.3611 1.4122 31110TIP3 H258436 10.007 0.052 10.786 1.1643 1.1783 0.5096 31111TIP3 OH258437 9.850 3.155 10.668 0.2237 0.2172 0.2574 31111TIP3 H158438 9.798 3.199 10.602 -0.7851 0.0555 0.9216 31111TIP3 H258439 9.852 3.063 10.640 -0.7882 0.0166 0.7860 31112TIP3 OH258440 10.188 0.530 12.572 -0.4220 0.1077 0.0616 31112TIP3 H158441 10.223 0.572 12.494 -0.2812 1.4973 0.8444 31112TIP3 H258442 10.228 0.442 12.572 1.0047 0.7296 -0.4531 31113TIP3 OH258443 11.982 7.261 0.543 -0.4312 -0.3521 -0.7218 31113TIP3 H158444 11.962 7.168 0.552 -2.1253 0.0867 0.4293 31113TIP3 H258445 11.975 7.277 0.449 1.4089 -1.6636 -1.1479 31114TIP3 OH258446 8.769 2.230 9.298 0.0246 -0.1931 -0.1836 31114TIP3 H158447 8.745 2.305 9.244 -1.9315 -1.3755 -1.0701 31114TIP3 H258448 8.843 2.190 9.252 -0.0003 0.2469 -0.6095 31115TIP3 OH258449 4.807 2.173 13.452 -0.7581 -0.0074 -0.4902 31115TIP3 H158450 4.738 2.125 13.407 1.3201 -0.9526 -2.9397 31115TIP3 H258451 4.836 2.238 13.388 2.5100 -1.5613 -0.7748 31116TIP3 OH258452 8.344 12.213 4.082 -0.4535 -0.0304 -0.4447 31116TIP3 H158453 8.273 12.171 4.033 -0.6782 0.1488 -0.2699 31116TIP3 H258454 8.300 0.000 4.151 -0.3886 2.5113 -2.0633 31117TIP3 OH258455 2.481 10.085 0.924 -0.2610 0.1701 0.2727 31117TIP3 H158456 2.474 9.990 0.932 3.0017 -0.2258 -0.0703 31117TIP3 H258457 2.395 10.118 0.948 -1.6943 -2.8907 -0.2170 31118TIP3 OH258458 8.258 6.670 12.191 0.1458 -0.1450 0.2816 31118TIP3 H158459 8.239 6.676 12.098 -0.5964 0.4630 0.4613 31118TIP3 H258460 8.247 6.577 12.212 1.9481 -0.5766 -0.5544 31119TIP3 OH258461 2.027 11.679 12.380 -0.0472 0.4242 -0.4181 31119TIP3 H158462 2.007 11.601 12.329 -0.3384 -0.2157 0.6357 31119TIP3 H258463 1.963 11.677 12.452 -0.5080 2.0085 -0.7525 31120TIP3 OH258464 4.706 2.731 8.746 0.3533 -0.9752 0.4060 31120TIP3 H158465 4.738 2.742 8.835 -0.4261 1.1988 0.4844 31120TIP3 H258466 4.782 2.703 8.695 1.5868 0.8538 1.1827 31121TIP3 OH258467 4.389 0.514 1.277 -0.1982 0.2937 -0.6154 31121TIP3 H158468 4.376 0.590 1.221 1.0231 0.9170 -0.0787 31121TIP3 H258469 4.480 0.520 1.305 -0.8245 0.1517 1.6299 31122TIP3 OH258470 6.166 11.339 2.347 -0.1720 -0.4985 -0.0203 31122TIP3 H158471 6.219 11.291 2.284 -1.0999 -0.6772 -0.6815 31122TIP3 H258472 6.077 11.333 2.313 -0.4424 0.8796 0.3988 31123TIP3 OH258473 10.861 4.254 0.559 -0.0251 -0.2883 -0.0559 31123TIP3 H158474 10.931 4.189 0.549 0.3274 0.4037 -3.2180 31123TIP3 H258475 10.907 4.338 0.565 -0.5433 -0.0865 1.5008 31124TIP3 OH258476 8.594 4.970 10.982 -0.4630 0.0698 -0.4299 31124TIP3 H158477 8.542 4.967 11.063 0.7643 0.3858 0.4034 31124TIP3 H258478 8.597 4.879 10.953 -0.3120 -0.1638 0.2865 31125TIP3 OH258479 11.029 0.415 4.994 -0.1234 -0.2189 0.2104 31125TIP3 H158480 10.998 0.505 4.996 0.0108 -0.1443 -0.6752 31125TIP3 H258481 10.954 0.364 4.965 0.5171 -0.0312 -1.9886 31126TIP3 OH258482 3.498 2.833 4.815 0.2890 -0.1981 0.3637 31126TIP3 H158483 3.417 2.838 4.864 0.1564 -0.7797 0.2192 31126TIP3 H258484 3.564 2.874 4.872 -0.2008 0.7819 0.2423 31127TIP3 OH258485 7.512 4.333 3.774 -0.2906 0.5860 -0.2681 31127TIP3 H158486 7.600 4.297 3.784 -0.5604 0.3077 1.4241 31127TIP3 H258487 7.480 4.296 3.692 0.2200 -1.4181 0.3789 31128TIP3 OH258488 10.705 9.861 5.528 -0.3771 -0.8830 0.2574 31128TIP3 H158489 10.733 9.828 5.613 -0.0803 -2.1558 -0.3107 31128TIP3 H258490 10.785 9.895 5.488 -0.5486 -0.1252 0.5509 31129TIP3 OH258491 7.359 1.350 13.460 -0.5858 -0.2458 -0.1022 31129TIP3 H158492 7.369 1.404 13.382 -0.4486 -0.1576 -0.0222 31129TIP3 H258493 7.361 1.411 13.533 -1.4306 -0.2479 -0.0683 31130TIP3 OH258494 0.744 4.430 11.715 -0.0230 -0.4038 0.9558 31130TIP3 H158495 0.674 4.400 11.774 -1.7490 1.1011 -0.2364 31130TIP3 H258496 0.738 4.525 11.716 1.1666 -0.2870 -0.2030 31131TIP3 OH258497 4.977 11.926 14.215 0.0298 -0.0112 -0.1553 31131TIP3 H158498 4.917 11.997 0.004 1.0583 1.0288 -0.5598 31131TIP3 H258499 5.013 11.897 0.066 -0.2980 0.0354 0.0003 31132TIP3 OH258500 1.276 8.544 12.058 0.1534 0.3927 0.7066 31132TIP3 H158501 1.355 8.499 12.030 -0.8762 -0.6393 -0.7051 31132TIP3 H258502 1.298 8.581 12.143 2.5484 1.2513 -0.1941 31133TIP3 OH258503 7.033 8.429 9.647 0.2606 -0.0979 -0.1441 31133TIP3 H158504 7.026 8.360 9.581 -0.0080 -0.1373 -0.0754 31133TIP3 H258505 6.942 8.451 9.669 0.3182 -1.2395 1.4176 31134TIP3 OH258506 0.730 2.685 13.124 -0.5189 0.1585 0.6006 31134TIP3 H158507 0.748 2.599 13.085 -2.0534 0.1067 -0.0444 31134TIP3 H258508 0.715 2.742 13.049 0.3424 0.9744 1.0326 31135TIP3 OH258509 6.635 4.015 13.534 0.0574 -0.5100 -0.0207 31135TIP3 H158510 6.566 3.992 13.597 -0.7914 1.9055 0.0211 31135TIP3 H258511 6.716 4.008 13.584 -0.5560 0.8154 1.2297 31136TIP3 OH258512 0.163 0.210 1.893 0.8044 0.1741 0.2221 31136TIP3 H158513 0.076 0.177 1.872 -0.4924 0.7309 3.9247 31136TIP3 H258514 0.186 0.265 1.819 -2.0917 0.1583 -0.8349 31137TIP3 OH258515 9.219 11.942 12.560 0.4805 0.5348 0.8123 31137TIP3 H158516 9.166 11.963 12.483 1.0039 0.7861 0.5147 31137TIP3 H258517 9.238 12.027 12.600 -0.4568 0.3563 1.6803 31138TIP3 OH258518 6.874 3.853 12.151 -0.5691 -0.2800 -0.4915 31138TIP3 H158519 6.845 3.771 12.191 1.0855 -1.3078 -1.2599 31138TIP3 H258520 6.805 3.916 12.171 -0.0917 -0.8052 3.5123 31139TIP3 OH258521 11.386 7.343 0.971 -0.1605 -0.2567 -0.2021 31139TIP3 H158522 11.312 7.285 0.952 -1.3798 1.2669 -0.3466 31139TIP3 H258523 11.366 7.424 0.923 0.4597 0.9910 1.5359 31140TIP3 OH258524 7.579 4.287 1.799 -0.1917 0.8347 0.2698 31140TIP3 H158525 7.606 4.341 1.724 0.0746 -0.9874 -1.0150 31140TIP3 H258526 7.567 4.199 1.762 -0.0500 -0.1297 2.3874 31141TIP3 OH258527 5.889 9.274 1.219 -0.5348 0.1125 0.1535 31141TIP3 H158528 5.857 9.315 1.138 0.6834 0.5093 -0.1455 31141TIP3 H258529 5.947 9.339 1.258 0.7336 -0.9664 0.1365 31142TIP3 OH258530 3.120 8.363 1.214 -0.3428 0.1880 -0.2134 31142TIP3 H158531 3.045 8.306 1.195 -0.1727 -0.2084 0.2720 31142TIP3 H258532 3.178 8.308 1.267 0.4638 0.3677 -0.8949 31143TIP3 OH258533 1.262 5.043 3.415 -1.0193 -0.2091 -0.4650 31143TIP3 H158534 1.273 5.098 3.492 -0.3651 0.7623 -1.2260 31143TIP3 H258535 1.231 5.103 3.347 -1.7158 -1.0772 -0.9379 31144TIP3 OH258536 0.191 9.387 9.540 0.3474 -0.3256 0.1437 31144TIP3 H158537 0.115 9.333 9.519 1.5004 -1.6410 -0.9138 31144TIP3 H258538 0.228 9.409 9.455 2.2400 -1.3855 0.6396 31145TIP3 OH258539 9.783 6.081 12.386 -0.4265 0.4921 0.2583 31145TIP3 H158540 9.758 5.988 12.388 -0.8473 0.5504 -1.1779 31145TIP3 H258541 9.736 6.120 12.460 -2.6168 0.0976 -0.8556 31146TIP3 OH258542 12.003 2.152 3.539 0.4188 0.3904 0.3980 31146TIP3 H158543 12.076 2.095 3.516 0.5717 0.5723 0.4268 31146TIP3 H258544 11.927 2.093 3.546 0.6646 0.1217 0.8847 31147TIP3 OH258545 0.365 7.121 10.619 -0.3165 -0.2014 0.1105 31147TIP3 H158546 0.364 7.131 10.715 1.3895 2.2975 -0.0328 31147TIP3 H258547 0.435 7.058 10.602 0.6198 0.7044 0.4850 31148TIP3 OH258548 4.713 12.000 1.625 0.0471 0.4919 0.2164 31148TIP3 H158549 4.683 11.993 1.535 1.1798 -0.9857 -0.0968 31148TIP3 H258550 4.651 11.947 1.676 0.0983 0.3240 0.1065 31149TIP3 OH258551 1.474 4.507 3.922 0.2092 0.7737 0.2424 31149TIP3 H158552 1.535 4.579 3.905 0.7189 0.2962 0.0377 31149TIP3 H258553 1.429 4.493 3.838 2.8924 -1.7415 -0.9103 31150TIP3 OH258554 10.089 8.189 5.020 0.7223 -0.4095 -0.5017 31150TIP3 H158555 10.087 8.167 5.113 0.0585 1.5126 -0.0177 31150TIP3 H258556 10.107 8.283 5.018 0.2049 -0.3170 -2.2940 31151TIP3 OH258557 0.454 4.751 10.901 0.7049 0.1116 0.8388 31151TIP3 H158558 0.543 4.733 10.870 0.8527 -1.5649 2.0646 31151TIP3 H258559 0.432 4.675 10.955 -1.0616 1.0126 1.4696 31152TIP3 OH258560 12.257 4.594 4.345 -0.7216 0.3917 -0.5065 31152TIP3 H158561 0.057 4.544 4.399 -2.3421 1.0074 2.0875 31152TIP3 H258562 12.252 4.545 4.263 2.7330 0.0217 -0.6554 31153TIP3 OH258563 7.190 3.746 5.362 -0.0161 0.7230 0.3933 31153TIP3 H158564 7.262 3.734 5.423 0.5861 2.0204 -0.0154 31153TIP3 H258565 7.221 3.706 5.280 0.1789 1.1296 0.2656 31154TIP3 OH258566 8.702 6.416 10.827 -0.3137 0.7205 -0.2960 31154TIP3 H158567 8.705 6.510 10.839 -0.6994 0.6472 0.4567 31154TIP3 H258568 8.786 6.384 10.859 0.2526 0.8951 -1.5439 31155TIP3 OH258569 1.852 3.987 11.069 0.6546 -0.0387 1.0379 31155TIP3 H158570 1.921 4.027 11.122 1.3422 -0.0411 0.1637 31155TIP3 H258571 1.792 3.949 11.133 1.4556 -0.0366 1.8154 31156TIP3 OH258572 6.995 4.453 2.029 -0.2699 -0.0468 0.2617 31156TIP3 H158573 7.033 4.504 2.101 2.6182 0.6045 -1.5400 31156TIP3 H258574 6.981 4.517 1.959 -0.3879 -1.0883 -0.6945 31157TIP3 OH258575 1.502 5.094 0.693 -0.2911 -0.4349 0.1689 31157TIP3 H158576 1.589 5.054 0.689 -0.5167 -0.8467 -0.8557 31157TIP3 H258577 1.505 5.149 0.771 0.1917 -2.0827 1.3816 31158TIP3 OH258578 3.997 5.742 11.209 -0.6959 -0.1162 0.3115 31158TIP3 H158579 4.022 5.696 11.128 1.4137 -0.6699 1.2148 31158TIP3 H258580 3.943 5.679 11.256 -1.3907 -0.0354 -0.3525 31159TIP3 OH258581 9.169 6.029 11.420 -0.5088 -0.3450 -0.1094 31159TIP3 H158582 9.189 6.020 11.514 1.7247 -0.6283 -0.5564 31159TIP3 H258583 9.074 6.020 11.415 -0.5234 -2.1811 1.9233 31160TIP3 OH258584 9.895 0.013 2.713 -0.7050 0.3724 0.0468 31160TIP3 H158585 9.954 0.054 2.650 -1.8542 1.7661 -0.1800 31160TIP3 H258586 9.910 0.061 2.795 -0.6710 -0.0560 0.2933 31161TIP3 OH258587 1.639 6.292 1.784 -0.2729 -0.2988 0.1070 31161TIP3 H158588 1.711 6.350 1.756 1.0854 -1.3871 1.1785 31161TIP3 H258589 1.567 6.351 1.802 0.7609 0.9796 0.2420 31162TIP3 OH258590 0.661 2.968 0.003 -0.0069 -0.6038 0.1821 31162TIP3 H158591 0.623 2.888 0.041 -2.5171 0.1340 -0.5833 31162TIP3 H258592 0.751 2.944 14.215 0.0509 -2.4726 2.1800 31163TIP3 OH258593 2.130 0.981 11.312 0.3303 0.2521 0.8374 31163TIP3 H158594 2.110 0.930 11.234 -2.3048 0.0832 1.5368 31163TIP3 H258595 2.147 0.915 11.380 -0.1420 0.3300 1.0373 31164TIP3 OH258596 10.793 9.545 2.325 0.3510 0.1439 0.7048 31164TIP3 H158597 10.858 9.596 2.277 0.1645 0.4934 0.8208 31164TIP3 H258598 10.786 9.463 2.277 2.1627 -0.6358 1.6439 31165TIP3 OH258599 11.393 3.696 11.054 -0.4096 -0.5405 -0.2500 31165TIP3 H158600 11.383 3.629 11.122 -0.8455 -0.0403 0.1813 31165TIP3 H258601 11.431 3.649 10.980 0.0664 -1.0967 0.3345 31166TIP3 OH258602 7.781 4.184 13.280 0.6122 0.0573 0.0566 31166TIP3 H158603 7.738 4.265 13.307 0.2492 -0.2410 0.4069 31166TIP3 H258604 7.732 4.156 13.203 0.4127 -0.0912 0.2366 31167TIP3 OH258605 2.439 2.419 11.021 0.1093 0.8507 0.7686 31167TIP3 H158606 2.406 2.362 10.952 1.0423 -1.8053 2.3718 31167TIP3 H258607 2.360 2.459 11.059 -0.8090 -0.9307 0.8470 31168TIP3 OH258608 4.875 1.908 9.070 -0.2494 0.1982 -0.0463 31168TIP3 H158609 4.918 1.837 9.023 -1.4255 -1.4883 1.3151 31168TIP3 H258610 4.843 1.868 9.151 -1.9677 2.0003 0.2446 31169TIP3 OH258611 11.854 6.625 10.747 0.4578 0.1953 -0.0784 31169TIP3 H158612 11.851 6.562 10.819 -1.4401 0.3591 0.0417 31169TIP3 H258613 11.794 6.695 10.774 -0.7108 0.0063 -2.0268 31170TIP3 OH258614 11.299 5.911 11.899 0.3353 -0.6208 0.4033 31170TIP3 H158615 11.222 5.903 11.842 -0.1219 1.3343 0.6620 31170TIP3 H258616 11.343 5.826 11.893 -1.2441 -1.4120 -0.6147 31171TIP3 OH258617 12.125 9.603 13.657 0.1031 -0.1982 0.2398 31171TIP3 H158618 12.167 9.519 13.676 0.4789 0.1978 1.1733 31171TIP3 H258619 12.090 9.592 13.568 0.1502 -1.3386 0.3499 31172TIP3 OH258620 3.180 3.934 0.081 -0.0944 0.1537 -0.2167 31172TIP3 H158621 3.233 3.854 0.075 -0.8778 -0.5071 1.1815 31172TIP3 H258622 3.122 3.929 0.005 0.4669 -0.1488 -0.6346 31173TIP3 OH258623 6.912 7.345 10.501 0.1508 -0.1275 -0.3059 31173TIP3 H158624 6.931 7.337 10.594 0.7112 -2.4964 -0.5532 31173TIP3 H258625 6.898 7.438 10.487 1.1699 0.4199 1.9270 31174TIP3 OH258626 11.481 2.321 0.117 0.8870 0.0467 0.7726 31174TIP3 H158627 11.425 2.394 0.144 0.5915 -0.6818 2.2493 31174TIP3 H258628 11.531 2.355 0.044 -0.4775 1.1816 0.3163 31175TIP3 OH258629 6.290 0.066 11.365 -0.0484 -0.2096 -0.3673 31175TIP3 H158630 6.244 0.036 11.286 1.7427 0.3924 -1.6946 31175TIP3 H258631 6.235 0.035 11.437 -1.7268 -0.8252 -1.8227 31176TIP3 OH258632 8.940 12.060 12.460 0.4794 0.0001 0.0567 31176TIP3 H158633 8.895 12.018 12.533 -0.0908 -0.9693 -0.8210 31176TIP3 H258634 8.871 12.081 12.398 1.0247 0.2519 -0.4745 31177TIP3 OH258635 7.241 9.225 12.141 0.0362 0.0250 0.0314 31177TIP3 H158636 7.185 9.177 12.202 2.1397 -1.3488 0.9931 31177TIP3 H258637 7.194 9.307 12.125 -2.8482 -1.5598 -0.2852 31178TIP3 OH258638 3.382 3.473 0.068 0.3814 0.3896 0.4913 31178TIP3 H158639 3.429 3.410 0.122 -1.0214 -1.4460 -0.3465 31178TIP3 H258640 3.290 3.456 0.086 -0.1212 0.0343 -2.0670 31179TIP3 OH258641 1.453 7.749 0.692 0.1081 -0.3029 -0.4984 31179TIP3 H158642 1.507 7.680 0.654 -0.4603 -1.9189 1.4090 31179TIP3 H258643 1.506 7.828 0.685 1.3175 -1.1709 -1.6521 31180TIP3 OH258644 10.370 8.312 2.392 -0.5224 -0.6187 0.3637 31180TIP3 H158645 10.386 8.337 2.483 -0.0463 -3.1495 1.0732 31180TIP3 H258646 10.286 8.266 2.394 -1.2558 0.5948 -0.8001 31181TIP3 OH258647 9.511 11.784 1.425 0.1103 -0.5926 0.3085 31181TIP3 H158648 9.450 11.752 1.358 0.6043 -1.0003 0.0532 31181TIP3 H258649 9.472 11.755 1.508 0.5333 -1.8427 0.0839 31182TIP3 OH258650 12.153 3.206 1.773 0.1643 0.3220 -0.4168 31182TIP3 H158651 12.204 3.286 1.788 -1.6453 1.8621 -1.9082 31182TIP3 H258652 12.191 3.142 1.833 1.8721 2.2088 0.6639 31183TIP3 OH258653 2.547 1.977 3.662 0.1005 0.5835 -0.5224 31183TIP3 H158654 2.570 1.884 3.662 0.4929 0.6784 -0.9899 31183TIP3 H258655 2.451 1.977 3.659 0.1121 0.1925 -1.1422 31184TIP3 OH258656 5.517 11.205 11.571 0.0451 -0.5019 -0.4964 31184TIP3 H158657 5.430 11.170 11.593 0.5643 -1.6755 -0.2244 31184TIP3 H258658 5.576 11.158 11.629 0.9432 -0.2021 -1.1594 31185TIP3 OH258659 4.221 7.441 11.234 0.6516 -0.1218 -0.9743 31185TIP3 H158660 4.222 7.359 11.284 -1.3442 0.5225 0.2124 31185TIP3 H258661 4.191 7.415 11.147 -1.0118 -0.5607 -0.3091 31186TIP3 OH258662 9.475 11.008 9.629 -0.0668 -0.7043 0.2871 31186TIP3 H158663 9.487 10.934 9.569 -0.1088 1.3863 -2.5189 31186TIP3 H258664 9.380 11.018 9.637 -0.0616 -0.9450 0.6250 31187TIP3 OH258665 11.680 7.361 13.005 0.0913 -0.1539 -0.2705 31187TIP3 H158666 11.732 7.287 12.976 -2.6155 -1.3498 -2.5796 31187TIP3 H258667 11.686 7.425 12.934 -2.7658 -1.0727 -1.5201 31188TIP3 OH258668 11.712 7.115 13.501 -0.1616 0.0647 -0.1515 31188TIP3 H158669 11.691 7.208 13.498 0.5350 0.1881 -1.7980 31188TIP3 H258670 11.628 7.072 13.517 -0.3288 0.9875 1.8565 31189TIP3 OH258671 4.655 4.352 4.754 -0.1296 -0.4836 0.2940 31189TIP3 H158672 4.686 4.318 4.837 0.1435 0.0157 0.3995 31189TIP3 H258673 4.598 4.283 4.719 -1.2377 -0.1960 1.4561 31190TIP3 OH258674 9.957 1.542 14.158 0.3097 -0.1398 0.3629 31190TIP3 H158675 10.034 1.488 14.138 0.5788 0.3493 0.0647 31190TIP3 H258676 9.887 1.503 14.106 0.6659 0.2152 -0.3978 31191TIP3 OH258677 7.308 4.417 8.984 0.1379 0.0696 -0.4316 31191TIP3 H158678 7.390 4.427 8.935 -0.8404 -1.5388 -2.5647 31191TIP3 H258679 7.240 4.434 8.919 -1.2584 -3.3417 -0.0696 31192TIP3 OH258680 10.883 3.083 0.098 0.1963 0.7673 -0.4590 31192TIP3 H158681 10.872 3.011 0.160 0.8018 0.1729 -1.0307 31192TIP3 H258682 10.968 3.066 0.056 0.3513 1.8165 -0.5970 31193TIP3 OH258683 2.624 5.672 11.122 0.0676 0.1168 -0.2853 31193TIP3 H158684 2.612 5.590 11.170 2.4950 -0.2223 -0.1266 31193TIP3 H258685 2.658 5.733 11.187 0.1742 0.6517 -0.8353 31194TIP3 OH258686 8.334 2.782 13.197 0.4113 -0.0468 -0.3963 31194TIP3 H158687 8.299 2.769 13.285 0.7581 -1.3810 -0.4343 31194TIP3 H258688 8.411 2.725 13.193 0.9110 0.6612 -1.2784 31195TIP3 OH258689 5.964 8.806 12.652 0.4669 0.3938 -0.1009 31195TIP3 H158690 5.967 8.721 12.697 2.0311 -0.0225 -0.9013 31195TIP3 H258691 5.903 8.858 12.703 0.6818 -0.6935 1.3395 31196TIP3 OH258692 7.326 3.221 10.849 0.1977 0.1419 -0.4764 31196TIP3 H158693 7.342 3.269 10.931 -2.6135 0.8784 -0.2610 31196TIP3 H258694 7.262 3.275 10.802 -1.2656 -2.2061 -1.3387 31197TIP3 OH258695 1.338 12.131 0.756 0.7443 0.2643 0.7114 31197TIP3 H158696 1.419 12.079 0.755 -0.0741 -1.0538 0.2359 31197TIP3 H258697 1.270 12.068 0.782 -0.2495 1.1638 0.3433 31198TIP3 OH258698 0.198 1.913 0.628 0.1935 -0.0736 -0.1820 31198TIP3 H158699 0.252 1.970 0.682 0.8679 0.2226 -1.1550 31198TIP3 H258700 0.136 1.874 0.690 1.4865 -0.4063 0.9580 31199TIP3 OH258701 3.980 7.396 3.431 0.5472 0.4533 -0.2381 31199TIP3 H158702 3.982 7.430 3.521 0.8143 1.2641 -0.5444 31199TIP3 H258703 4.059 7.433 3.390 0.1576 0.5040 -0.9517 31200TIP3 OH258704 5.924 2.273 2.810 -0.0403 -0.5743 -0.3976 31200TIP3 H158705 5.974 2.351 2.787 -2.7026 0.8501 -1.6338 31200TIP3 H258706 5.883 2.294 2.894 -2.1792 0.1542 -1.5591 31201TIP3 OH258707 9.043 2.770 5.392 -0.4076 0.3073 -0.0477 31201TIP3 H158708 9.058 2.831 5.320 0.8182 -0.0214 -0.0812 31201TIP3 H258709 9.130 2.740 5.417 -0.9626 -1.1837 0.1871 31202TIP3 OH258710 10.656 9.309 11.402 0.1957 -0.5848 0.5914 31202TIP3 H158711 10.724 9.265 11.352 1.4411 -0.3644 2.0264 31202TIP3 H258712 10.580 9.250 11.395 1.4328 -2.3750 1.3995 31203TIP3 OH258713 11.857 0.165 10.707 0.3132 0.0643 0.3521 31203TIP3 H158714 11.807 0.246 10.698 -0.3866 -0.5020 -1.1463 31203TIP3 H258715 11.949 0.191 10.697 0.0329 0.5649 -1.1310 31204TIP3 OH258716 0.077 10.118 10.530 -0.7099 -0.1884 -0.0640 31204TIP3 H158717 0.172 10.111 10.536 -0.5669 0.6598 -1.1299 31204TIP3 H258718 0.045 10.040 10.576 0.4400 0.2328 1.5373 31205TIP3 OH258719 2.161 2.833 2.612 -0.4008 0.0236 -0.7364 31205TIP3 H158720 2.195 2.868 2.694 0.5789 -0.0429 -1.1078 31205TIP3 H258721 2.135 2.743 2.633 3.0289 -1.2314 -1.2336 31206TIP3 OH258722 3.143 10.603 0.297 0.2328 0.2501 0.0929 31206TIP3 H158723 3.180 10.617 0.211 -0.0214 0.1195 -0.0391 31206TIP3 H258724 3.078 10.533 0.285 -0.0542 0.4745 0.3184 31207TIP3 OH258725 2.704 0.144 12.182 0.0553 0.3823 -0.1737 31207TIP3 H158726 2.669 0.199 12.112 -0.2387 -2.3584 -2.3630 31207TIP3 H258727 2.792 0.177 12.197 0.7240 0.1609 -3.0191 31208TIP3 OH258728 0.777 11.750 2.369 -0.6503 0.2086 -0.2777 31208TIP3 H158729 0.682 11.754 2.369 -0.6573 0.1490 0.5428 31208TIP3 H258730 0.800 11.731 2.277 -1.4265 0.0659 -0.4513 31209TIP3 OH258731 3.881 11.374 10.785 0.4970 0.0962 0.2228 31209TIP3 H158732 3.816 11.438 10.756 0.8070 0.7560 0.9414 31209TIP3 H258733 3.832 11.292 10.792 0.1105 0.2317 -0.7714 31210TIP3 OH258734 8.999 12.118 2.572 0.1746 -0.6641 -0.4689 31210TIP3 H158735 9.081 12.085 2.609 -0.3330 -1.1616 0.2397 31210TIP3 H258736 8.945 12.041 2.558 -0.4931 -0.2802 -0.1132 31211TIP3 OH258737 5.249 12.230 11.217 0.2658 -0.0963 0.5320 31211TIP3 H158738 5.270 0.061 11.205 -0.1810 -0.1303 -0.5617 31211TIP3 H258739 5.169 12.230 11.270 1.1520 0.0870 1.9435 31212TIP3 OH258740 6.401 7.674 12.519 -0.2469 0.0805 0.0304 31212TIP3 H158741 6.308 7.658 12.534 -0.3796 -1.3665 -1.9077 31212TIP3 H258742 6.410 7.769 12.526 -1.7384 0.1941 0.8663 31213TIP3 OH258743 10.541 10.540 10.506 -0.0535 0.0354 0.6827 31213TIP3 H158744 10.519 10.584 10.588 -1.1017 0.0284 0.4144 31213TIP3 H258745 10.476 10.471 10.497 0.2187 -0.1389 -0.0186 31214TIP3 OH258746 9.056 6.102 12.031 0.2996 0.3504 0.2432 31214TIP3 H158747 8.992 6.100 12.102 0.5121 0.2723 0.4365 31214TIP3 H258748 9.083 6.194 12.026 -0.0545 0.4373 -0.0453 31215TIP3 OH258749 0.616 9.804 9.281 0.0865 -0.0503 -0.2973 31215TIP3 H158750 0.701 9.777 9.248 0.5092 -0.1009 0.8167 31215TIP3 H258751 0.557 9.794 9.206 0.8455 -1.0304 -0.7743 31216TIP3 OH258752 0.431 4.714 14.049 -0.0467 -0.2543 0.0589 31216TIP3 H158753 0.475 4.733 14.132 -0.0379 0.1853 -0.0471 31216TIP3 H258754 0.338 4.726 14.068 0.0582 1.9558 -0.5221 31217TIP3 OH258755 7.200 6.489 13.512 0.3755 0.4965 -0.5450 31217TIP3 H158756 7.110 6.470 13.536 1.4227 -3.6784 0.9822 31217TIP3 H258757 7.231 6.549 13.579 -0.6642 0.1535 0.2616 31218TIP3 OH258758 1.572 11.484 13.644 -0.7393 -0.1199 0.0728 31218TIP3 H158759 1.643 11.427 13.613 -1.5274 0.0605 -2.1770 31218TIP3 H258760 1.608 11.524 13.724 1.0178 -1.3376 -0.0370 31219TIP3 OH258761 1.118 8.303 2.957 0.3184 -0.1896 0.0229 31219TIP3 H158762 1.061 8.293 3.033 0.5679 -0.8679 0.1279 31219TIP3 H258763 1.132 8.214 2.925 1.1452 -0.0168 -0.1304 31220TIP3 OH258764 7.757 5.099 9.420 0.5107 -0.2895 0.0457 31220TIP3 H158765 7.799 5.014 9.407 -1.2315 -1.1240 -0.4748 31220TIP3 H258766 7.830 5.160 9.431 1.8285 -1.7339 -0.2219 31221TIP3 OH258767 9.995 9.406 1.676 -0.7418 -0.1507 -0.3837 31221TIP3 H158768 9.998 9.479 1.737 -1.6344 -0.3384 -0.1003 31221TIP3 H258769 9.929 9.347 1.712 0.7889 -1.6972 0.0442 31222TIP3 OH258770 11.788 3.310 0.819 -0.3659 0.0090 0.1464 31222TIP3 H158771 11.717 3.369 0.792 0.8331 1.1455 -0.6549 31222TIP3 H258772 11.793 3.321 0.914 -0.6704 0.6046 0.1017 31223TIP3 OH258773 10.466 9.639 3.916 0.5298 -0.5864 0.0014 31223TIP3 H158774 10.535 9.705 3.905 2.0420 -2.0338 0.3812 31223TIP3 H258775 10.450 9.606 3.828 1.4702 -1.3360 0.0983 31224TIP3 OH258776 3.254 9.643 2.160 0.0190 -0.0873 0.0639 31224TIP3 H158777 3.346 9.630 2.137 -0.4680 0.4296 -2.4799 31224TIP3 H258778 3.252 9.725 2.210 1.0344 -0.7598 1.2842 31225TIP3 OH258779 1.987 4.955 3.704 0.3520 0.3689 0.2549 31225TIP3 H158780 2.069 4.988 3.670 1.7686 0.3762 3.3490 31225TIP3 H258781 1.930 5.032 3.709 0.0065 0.3279 -2.0867 31226TIP3 OH258782 6.256 2.695 4.921 -0.4267 -0.0322 0.2413 31226TIP3 H158783 6.304 2.770 4.887 -0.1665 -0.6412 -0.7584 31226TIP3 H258784 6.197 2.732 4.988 2.6339 0.5228 2.8642 31227TIP3 OH258785 3.926 9.835 5.080 -0.2637 0.7053 -0.4820 31227TIP3 H158786 3.905 9.793 5.163 -1.8860 0.3305 -1.0407 31227TIP3 H258787 3.958 9.922 5.105 -1.4310 0.8844 0.5370 31228TIP3 OH258788 9.339 9.895 12.083 -0.7763 0.0819 -0.2754 31228TIP3 H158789 9.342 9.953 12.007 -1.8151 -0.4960 -0.7915 31228TIP3 H258790 9.263 9.926 12.134 -0.0301 0.5239 0.5873 31229TIP3 OH258791 1.002 9.766 0.912 -0.0544 0.5463 0.1256 31229TIP3 H158792 0.949 9.845 0.924 -0.9621 -0.4044 3.3576 31229TIP3 H258793 0.945 9.707 0.863 1.3390 2.3366 -4.1646 31230TIP3 OH258794 5.298 5.906 11.649 0.5858 -0.2904 0.0626 31230TIP3 H158795 5.254 5.959 11.582 1.8949 0.4117 -0.2783 31230TIP3 H258796 5.237 5.835 11.666 0.1544 -0.4367 -1.8092 31231TIP3 OH258797 4.891 11.154 4.426 0.2136 0.8112 -0.3350 31231TIP3 H158798 4.938 11.237 4.437 0.9175 0.5959 -1.4905 31231TIP3 H258799 4.808 11.167 4.472 0.4195 2.0600 -0.2779 31232TIP3 OH258800 10.707 8.303 13.034 0.5695 -0.4420 0.1162 31232TIP3 H158801 10.787 8.326 12.988 0.4022 0.9524 0.4867 31232TIP3 H258802 10.637 8.327 12.974 0.3861 0.2670 0.6020 31233TIP3 OH258803 5.345 5.081 12.736 -0.2100 0.3973 -0.0329 31233TIP3 H158804 5.420 5.073 12.676 0.7131 0.5679 1.0571 31233TIP3 H258805 5.383 5.117 12.816 -1.3486 -0.1479 0.7710 31234TIP3 OH258806 10.654 10.763 11.795 0.3529 0.8549 -0.0493 31234TIP3 H158807 10.600 10.768 11.873 -0.5158 -3.0330 -0.2059 31234TIP3 H258808 10.597 10.793 11.724 -0.9247 -1.0874 0.0944 31235TIP3 OH258809 12.154 4.187 1.876 0.4283 0.3566 1.0374 31235TIP3 H158810 12.202 4.269 1.865 -2.1277 1.6291 -2.4127 31235TIP3 H258811 12.208 4.121 1.832 0.2212 1.2920 -0.6952 31236TIP3 OH258812 9.670 4.635 11.293 0.1329 0.4743 0.1341 31236TIP3 H158813 9.708 4.704 11.347 2.5549 -0.8112 0.2583 31236TIP3 H258814 9.684 4.664 11.203 0.8965 0.2955 0.1882 31237TIP3 OH258815 12.259 5.332 13.153 -0.7610 -0.1703 -0.3519 31237TIP3 H158816 0.033 5.306 13.239 -1.0218 -0.6423 -0.3811 31237TIP3 H258817 0.021 5.424 13.144 1.7712 -0.8005 -1.0189 31238TIP3 OH258818 10.804 8.034 8.938 -0.2847 0.7743 0.2357 31238TIP3 H158819 10.808 8.023 9.033 0.7004 0.4295 0.1699 31238TIP3 H258820 10.832 8.124 8.923 0.0165 0.6860 0.2520 31239TIP3 OH258821 11.688 4.555 10.920 -0.1189 -0.4023 0.4974 31239TIP3 H158822 11.733 4.523 10.842 -1.6051 -0.1822 -0.4781 31239TIP3 H258823 11.668 4.475 10.970 -1.2792 -0.7944 -0.5394 31240TIP3 OH258824 5.504 7.572 4.136 0.1232 -0.1632 0.7998 31240TIP3 H158825 5.501 7.544 4.044 2.7625 1.1599 0.1983 31240TIP3 H258826 5.419 7.612 4.153 -0.6500 -1.0101 -0.8456 31241TIP3 OH258827 6.515 0.481 12.426 0.2567 -0.2341 0.6160 31241TIP3 H158828 6.576 0.443 12.490 -0.9966 -2.2086 0.7210 31241TIP3 H258829 6.436 0.500 12.476 0.2724 0.9925 0.2027 31242TIP3 OH258830 7.165 5.080 0.455 -0.7010 0.1058 -0.3403 31242TIP3 H158831 7.071 5.076 0.472 -0.9084 0.6670 -1.2677 31242TIP3 H258832 7.190 5.168 0.483 -0.4016 -0.1243 0.1227 31243TIP3 OH258833 3.171 0.752 2.952 0.6184 -0.3108 -0.1863 31243TIP3 H158834 3.116 0.831 2.950 -0.1284 -0.8251 -0.4555 31243TIP3 H258835 3.174 0.723 2.860 0.5575 -0.8250 -0.0258 31244TIP3 OH258836 9.007 2.950 0.514 -0.3528 0.5241 0.1023 31244TIP3 H158837 8.930 2.920 0.563 -0.2434 0.5423 0.2888 31244TIP3 H258838 9.046 2.869 0.480 -0.5573 0.5305 -0.1494 31245TIP3 OH258839 0.665 11.597 11.951 0.0591 0.1876 -0.2582 31245TIP3 H158840 0.701 11.558 12.031 0.1960 2.4439 0.8508 31245TIP3 H258841 0.738 11.598 11.890 0.3124 -0.3580 0.0267 31246TIP3 OH258842 0.356 9.960 13.776 0.7202 0.9687 -0.1002 31246TIP3 H158843 0.297 9.931 13.846 1.9609 0.7037 0.8808 31246TIP3 H258844 0.359 9.887 13.715 -1.4103 1.7000 -1.1843 31247TIP3 OH258845 3.462 10.420 1.108 -0.6098 0.7046 0.3009 31247TIP3 H158846 3.489 10.337 1.070 -0.3748 0.3792 1.1487 31247TIP3 H258847 3.377 10.439 1.067 -1.9614 -1.2737 1.9454 31248TIP3 OH258848 3.570 10.124 10.758 -0.5168 -0.2948 -0.1825 31248TIP3 H158849 3.590 10.055 10.821 1.0061 -0.1557 -0.4832 31248TIP3 H258850 3.547 10.200 10.811 -0.3865 -0.5065 0.1809 31249TIP3 OH258851 4.979 1.562 9.779 0.1385 0.7406 -0.0946 31249TIP3 H158852 5.011 1.599 9.862 -1.1262 -0.6708 1.0653 31249TIP3 H258853 5.043 1.495 9.757 -0.9469 -0.8326 1.2782 31250TIP3 OH258854 10.855 2.608 9.843 0.1187 0.2215 -0.0354 31250TIP3 H158855 10.850 2.695 9.882 0.3923 -0.0099 0.5388 31250TIP3 H258856 10.834 2.621 9.751 1.1154 1.0469 -0.1586 31251TIP3 OH258857 2.039 9.006 2.232 -0.6039 -0.1961 -0.0268 31251TIP3 H158858 2.103 8.979 2.297 1.1193 1.0577 -1.1198 31251TIP3 H258859 2.012 9.093 2.258 1.4662 1.0931 -1.8434 31252TIP3 OH258860 0.373 3.322 1.272 -0.0547 0.2562 0.2214 31252TIP3 H158861 0.410 3.405 1.301 -1.6204 1.2057 -0.4069 31252TIP3 H258862 0.305 3.346 1.209 0.0798 -1.5382 -0.6921 31253TIP3 OH258863 1.742 12.186 11.668 -0.1048 -0.3525 -0.2294 31253TIP3 H158864 1.766 12.191 11.761 -0.2127 3.4949 -0.2350 31253TIP3 H258865 1.676 12.117 11.664 0.3345 -1.0441 2.4296 31254TIP3 OH258866 6.281 10.845 10.150 0.3685 0.3051 0.1763 31254TIP3 H158867 6.283 10.761 10.196 0.0943 -0.1589 -0.6469 31254TIP3 H258868 6.259 10.908 10.218 1.3203 -0.1772 0.9579 31255TIP3 OH258869 3.394 11.271 2.829 -0.2762 -0.7847 0.2758 31255TIP3 H158870 3.482 11.258 2.864 -0.2663 -1.6194 -0.0245 31255TIP3 H258871 3.390 11.212 2.753 -1.0657 -0.6981 0.2412 31256TIP3 OH258872 11.536 1.017 11.571 -0.0395 0.2049 0.1082 31256TIP3 H158873 11.567 1.007 11.661 -0.0262 1.2352 0.2218 31256TIP3 H258874 11.615 1.016 11.518 -0.0149 0.0707 0.1459 31257TIP3 OH258875 5.321 1.335 0.265 0.3318 0.1345 0.2111 31257TIP3 H158876 5.259 1.364 0.199 -0.5579 -0.3073 0.8284 31257TIP3 H258877 5.373 1.267 0.222 -0.3474 -0.2665 0.0093 31258TIP3 OH258878 0.618 11.213 4.343 -0.6087 0.1455 0.1230 31258TIP3 H158879 0.539 11.179 4.385 0.2325 -0.9735 0.8487 31258TIP3 H258880 0.611 11.308 4.353 -0.4642 -0.0283 2.8760 31259TIP3 OH258881 10.815 0.331 1.900 0.1592 0.2126 -0.5083 31259TIP3 H158882 10.757 0.363 1.830 0.7651 -0.4594 -1.3307 31259TIP3 H258883 10.770 0.356 1.981 -0.8350 0.5136 -1.1315 31260TIP3 OH258884 6.876 2.583 11.426 -0.0319 0.0283 0.6951 31260TIP3 H158885 6.931 2.580 11.504 -1.3416 -0.6607 1.6254 31260TIP3 H258886 6.926 2.636 11.364 1.0507 0.5817 1.9825 31261TIP3 OH258887 6.958 9.715 0.642 -0.0293 0.1983 -0.1394 31261TIP3 H158888 6.906 9.645 0.681 0.3031 0.8067 1.4831 31261TIP3 H258889 6.894 9.784 0.620 -0.2951 -0.3933 -1.3082 31262TIP3 OH258890 4.386 2.527 12.488 0.4427 -0.0636 0.4468 31262TIP3 H158891 4.361 2.619 12.493 2.2820 0.5552 -0.7947 31262TIP3 H258892 4.328 2.489 12.422 -0.2718 0.2049 0.9121 31263TIP3 OH258893 7.810 0.171 9.861 0.0629 0.5547 0.1595 31263TIP3 H158894 7.723 0.201 9.833 0.3757 1.6773 0.3442 31263TIP3 H258895 7.861 0.166 9.780 -0.0542 0.3214 0.1018 31264TIP3 OH258896 3.694 3.360 10.343 0.3818 -0.3237 0.0539 31264TIP3 H158897 3.669 3.336 10.253 -0.1033 1.0659 -0.2001 31264TIP3 H258898 3.611 3.380 10.386 0.7202 0.3824 0.3929 31265TIP3 OH258899 2.136 2.623 2.160 -0.1885 0.4041 0.0933 31265TIP3 H158900 2.075 2.597 2.228 -1.3861 3.1675 0.2205 31265TIP3 H258901 2.116 2.565 2.086 -0.7447 -0.8060 1.1525 31266TIP3 OH258902 8.798 3.890 9.587 0.1871 0.3662 0.1922 31266TIP3 H158903 8.802 3.805 9.543 -1.2083 -0.1066 0.9148 31266TIP3 H258904 8.707 3.898 9.614 0.3164 2.0759 0.1979 31267TIP3 OH258905 4.281 11.536 10.487 0.1240 0.5592 -0.2583 31267TIP3 H158906 4.268 11.518 10.580 1.0449 -0.1913 -0.2495 31267TIP3 H258907 4.340 11.611 10.484 -0.0546 0.7008 -0.2383 31268TIP3 OH258908 7.053 6.856 0.024 0.2500 -0.3089 0.0736 31268TIP3 H158909 6.958 6.869 0.029 0.0955 -1.6864 1.1020 31268TIP3 H258910 7.090 6.944 0.034 -0.8517 -0.0296 2.1246 31269TIP3 OH258911 3.637 0.909 12.920 -0.2342 0.0710 0.7511 31269TIP3 H158912 3.649 0.992 12.874 -0.7622 0.9512 2.1202 31269TIP3 H258913 3.707 0.853 12.888 -0.4435 0.7199 -0.9100 31270TIP3 OH258914 5.589 7.226 10.360 0.3022 -0.1649 0.2680 31270TIP3 H158915 5.684 7.225 10.361 0.3471 0.7740 -0.5756 31270TIP3 H258916 5.563 7.137 10.383 1.4276 -0.9355 -1.2407 31271TIP3 OH258917 9.237 11.770 1.980 0.0908 0.5312 -0.2879 31271TIP3 H158918 9.264 11.860 1.994 0.1372 0.2991 1.3029 31271TIP3 H258919 9.305 11.717 2.022 -1.1435 -0.1560 0.9333 31272TIP3 OH258920 2.473 8.532 11.359 -0.2906 -0.0764 0.6147 31272TIP3 H158921 2.438 8.514 11.447 -2.7226 -0.0866 -0.3011 31272TIP3 H258922 2.485 8.446 11.320 -0.2508 -0.0316 0.5268 31273TIP3 OH258923 0.195 1.074 9.792 0.2423 -0.7098 -0.4463 31273TIP3 H158924 0.121 1.106 9.741 0.9086 0.1718 -0.8937 31273TIP3 H258925 0.155 1.032 9.868 -0.7183 -0.4725 -0.8021 31274TIP3 OH258926 12.029 8.523 0.611 0.0864 0.1479 -0.3246 31274TIP3 H158927 11.955 8.579 0.588 -0.4415 -1.1648 -2.0314 31274TIP3 H258928 12.011 8.495 0.700 -2.3727 -1.4314 -1.2408 31275TIP3 OH258929 9.575 6.643 11.736 0.1278 -0.1856 -0.6106 31275TIP3 H158930 9.517 6.601 11.799 0.3665 0.0483 -0.2369 31275TIP3 H258931 9.523 6.645 11.655 0.1363 -1.2567 -0.6616 31276TIP3 OH258932 11.026 1.592 9.833 -0.4523 0.1494 -0.1375 31276TIP3 H158933 10.950 1.603 9.890 -0.0133 -0.7122 0.6504 31276TIP3 H258934 10.990 1.565 9.749 -0.9894 -1.1334 0.4805 31277TIP3 OH258935 2.517 4.872 11.886 0.8645 -0.1749 -0.1368 31277TIP3 H158936 2.475 4.884 11.972 -0.6954 -1.0345 -0.7280 31277TIP3 H258937 2.494 4.951 11.838 0.6851 -0.2400 -0.1600 31278TIP3 OH258938 9.259 0.743 10.992 -0.6521 0.4112 -0.0913 31278TIP3 H158939 9.172 0.721 10.957 -0.9603 1.2170 0.1525 31278TIP3 H258940 9.248 0.737 11.087 -0.2212 -0.2618 -0.0759 31279TIP3 OH258941 11.738 9.425 0.448 -0.3852 -0.1689 -0.1577 31279TIP3 H158942 11.823 9.469 0.449 -0.5222 0.2387 2.5938 31279TIP3 H258943 11.759 9.332 0.460 -0.3165 -0.0173 0.9725 31280TIP3 OH258944 5.121 0.676 12.589 -0.4510 -0.2918 0.0894 31280TIP3 H158945 5.084 0.659 12.503 1.3160 -0.5524 -0.6656 31280TIP3 H258946 5.161 0.763 12.581 -0.7610 -0.0691 0.8380 31281TIP3 OH258947 11.088 0.572 10.269 0.0777 -0.1622 -0.6117 31281TIP3 H158948 11.178 0.598 10.292 0.0831 -1.6766 1.3388 31281TIP3 H258949 11.098 0.518 10.191 0.7434 0.4314 -0.9528 31282TIP3 OH258950 0.953 4.103 0.781 0.2108 -0.2800 0.2619 31282TIP3 H158951 0.982 4.177 0.727 -0.9194 -0.2219 -0.3009 31282TIP3 H258952 0.865 4.129 0.811 -0.6788 -1.8675 -0.8778 31283TIP3 OH258953 11.581 4.495 12.911 -0.1508 -0.6616 -0.4162 31283TIP3 H158954 11.638 4.455 12.845 0.1984 -2.0984 0.6919 31283TIP3 H258955 11.583 4.588 12.891 0.4322 -0.9852 -2.0471 31284TIP3 OH258956 2.085 0.381 9.926 -0.3738 0.1193 0.3776 31284TIP3 H158957 2.020 0.417 9.864 -0.3058 1.0060 0.8031 31284TIP3 H258958 2.033 0.342 9.995 -0.4510 -0.7612 -0.1616 31285TIP3 OH258959 7.106 1.116 2.143 0.2763 0.0925 0.3089 31285TIP3 H158960 7.098 1.195 2.090 0.0656 0.6558 1.1540 31285TIP3 H258961 7.030 1.062 2.119 0.0252 0.4704 0.2471 31286TIP3 OH258962 10.833 7.005 8.665 0.6251 0.5985 0.1471 31286TIP3 H158963 10.755 6.985 8.613 1.0020 0.2835 -0.3023 31286TIP3 H258964 10.895 6.936 8.644 1.0677 0.8990 0.4309 31287TIP3 OH258965 1.180 3.971 0.405 -0.0455 0.1484 0.2076 31287TIP3 H158966 1.164 3.940 0.316 0.3923 0.1853 0.1174 31287TIP3 H258967 1.124 3.915 0.460 0.1793 -0.3060 -0.0245 31288TIP3 OH258968 3.804 11.663 10.368 -0.1108 -0.1459 -0.1536 31288TIP3 H158969 3.861 11.611 10.425 0.2885 -1.0466 -1.3349 31288TIP3 H258970 3.858 11.738 10.343 -0.0198 -0.1416 0.0526 31289TIP3 OH258971 7.479 8.091 2.897 0.4703 0.6231 -0.0717 31289TIP3 H158972 7.434 8.030 2.954 -0.1619 0.8516 -0.3159 31289TIP3 H258973 7.571 8.086 2.924 0.7186 -1.5777 -1.1031 31290TIP3 OH258974 4.266 2.695 4.759 -0.0225 -0.1869 -0.2066 31290TIP3 H158975 4.236 2.752 4.830 -1.0165 -0.4958 -0.3685 31290TIP3 H258976 4.288 2.612 4.802 -2.4118 -1.0186 -0.4416 31291TIP3 OH258977 3.472 4.782 10.714 -0.0805 -0.5101 -0.2271 31291TIP3 H158978 3.554 4.827 10.735 -0.9453 0.8005 0.5060 31291TIP3 H258979 3.472 4.777 10.618 0.7274 -0.2786 -0.2490 31292TIP3 OH258980 11.409 10.855 10.172 -0.0233 0.9234 -0.2850 31292TIP3 H158981 11.487 10.909 10.160 1.1949 -0.8204 -0.7806 31292TIP3 H258982 11.435 10.769 10.138 -1.4848 -0.2625 1.4064 31293TIP3 OH258983 0.009 4.165 12.437 0.0993 -0.9516 -0.5498 31293TIP3 H158984 12.203 4.232 12.431 -0.5751 -1.5022 0.4624 31293TIP3 H258985 12.240 4.107 12.507 0.6564 -2.3091 -1.3759 31294TIP3 OH258986 7.137 8.382 0.092 0.1278 0.0972 -0.2181 31294TIP3 H158987 7.201 8.311 0.103 -0.9745 -0.9027 -0.0514 31294TIP3 H258988 7.187 8.453 0.051 1.6314 -0.2101 0.9840 31295TIP3 OH258989 0.885 1.214 9.224 -0.2923 -0.2970 -0.1981 31295TIP3 H158990 0.816 1.166 9.270 -0.4833 0.5063 0.3789 31295TIP3 H258991 0.925 1.268 9.292 1.6684 -1.5692 -0.2605 31296TIP3 OH258992 0.197 5.161 4.152 0.5470 0.2473 0.1622 31296TIP3 H158993 0.261 5.132 4.087 1.2844 1.5006 0.3083 31296TIP3 H258994 0.220 5.114 4.232 0.0356 -0.8090 -0.2876 31297TIP3 OH258995 9.697 8.724 10.833 0.9697 0.2775 1.0555 31297TIP3 H158996 9.642 8.755 10.761 -0.0830 -0.8751 1.3319 31297TIP3 H258997 9.635 8.699 10.902 1.7235 -2.0680 0.9890 31298TIP3 OH258998 5.265 9.196 1.118 0.2291 -0.2436 0.1538 31298TIP3 H158999 5.252 9.236 1.204 -0.2760 -0.2681 0.0954 31298TIP3 H259000 5.224 9.258 1.057 -1.2598 -1.1994 0.1372 31299TIP3 OH259001 1.833 8.071 3.582 -0.0746 0.0010 0.0596 31299TIP3 H159002 1.928 8.084 3.574 -0.2329 0.2724 -1.9974 31299TIP3 H259003 1.820 8.046 3.673 2.1747 -1.5395 0.0589 31300TIP3 OH259004 4.729 3.467 5.088 -0.4055 -0.0432 -0.0791 31300TIP3 H159005 4.711 3.381 5.126 -0.1517 0.5367 1.4002 31300TIP3 H259006 4.677 3.528 5.141 1.4219 1.0008 0.5877 31301TIP3 OH259007 9.310 5.837 2.611 -0.1320 0.2046 0.2587 31301TIP3 H159008 9.225 5.832 2.567 -0.4902 1.0194 0.8448 31301TIP3 H259009 9.311 5.762 2.670 -0.7763 0.6417 0.8306 31302TIP3 OH259010 3.853 3.321 0.375 -0.0331 -0.2464 0.3596 31302TIP3 H159011 3.825 3.236 0.407 1.5996 -0.7025 0.6994 31302TIP3 H259012 3.900 3.302 0.294 0.2239 0.3480 0.3615 31303TIP3 OH259013 2.729 1.413 1.553 -0.3037 0.1288 -0.2896 31303TIP3 H159014 2.663 1.473 1.587 -1.2983 -1.5145 0.8422 31303TIP3 H259015 2.679 1.346 1.507 0.3766 -1.8574 1.6764 31304TIP3 OH259016 10.468 8.426 10.477 -0.0899 -0.1986 -0.7859 31304TIP3 H159017 10.512 8.467 10.551 1.1880 -2.5634 -0.1237 31304TIP3 H259018 10.431 8.499 10.427 1.6624 1.6732 0.4936 31305TIP3 OH259019 9.213 8.957 4.480 -0.2783 0.0706 0.2534 31305TIP3 H159020 9.119 8.971 4.469 -0.2208 -0.4932 -1.2557 31305TIP3 H259021 9.249 9.045 4.491 -0.8576 0.4186 -0.5050 31306TIP3 OH259022 7.329 9.344 1.865 0.2705 0.8619 -0.0836 31306TIP3 H159023 7.255 9.362 1.922 0.7303 0.9010 0.5085 31306TIP3 H259024 7.350 9.252 1.882 0.0902 0.7264 -0.5701 31307TIP3 OH259025 10.842 5.735 11.986 0.1563 0.2862 -0.0944 31307TIP3 H159026 10.757 5.755 11.946 0.2989 -0.8829 -1.0435 31307TIP3 H259027 10.867 5.816 12.030 -2.1627 0.2344 1.5547 31308TIP3 OH259028 2.455 9.053 0.030 0.1324 -0.6081 -0.5061 31308TIP3 H159029 2.532 8.996 0.026 1.1035 0.4423 1.8396 31308TIP3 H259030 2.490 9.141 0.019 -0.0676 0.2590 4.0722 31309TIP3 OH259031 0.067 7.246 10.662 -0.8920 -0.1262 -0.7252 31309TIP3 H159032 0.052 7.182 10.592 -0.3131 -1.4582 0.3229 31309TIP3 H259033 0.085 7.193 10.739 -2.0399 1.3143 0.5784 31310TIP3 OH259034 1.799 7.804 0.021 -0.3829 0.4487 -0.0944 31310TIP3 H159035 1.859 7.736 0.051 -0.6299 0.3697 0.2323 31310TIP3 H259036 1.729 7.804 0.087 -1.0890 0.0769 -0.8345 31311TIP3 OH259037 0.795 11.852 0.428 -0.1451 -0.0971 0.0399 31311TIP3 H159038 0.870 11.911 0.418 -1.2707 1.2613 -1.0069 31311TIP3 H259039 0.826 11.767 0.397 1.1305 0.2857 0.2291 31312TIP3 OH259040 0.495 3.812 13.518 0.9154 -0.1757 -0.2485 31312TIP3 H159041 0.411 3.823 13.564 0.7824 0.2306 -0.5815 31312TIP3 H259042 0.471 3.778 13.432 0.9706 1.2360 -0.8424 31313TIP3 OH259043 10.687 0.699 3.630 0.7013 0.3827 0.1337 31313TIP3 H159044 10.696 0.632 3.698 -0.6468 1.9445 1.9926 31313TIP3 H259045 10.592 0.710 3.621 0.8969 1.3626 -0.8322 31314TIP3 OH259046 6.562 4.195 4.278 0.2548 0.2108 0.0675 31314TIP3 H159047 6.489 4.244 4.316 -0.2526 -0.9164 0.5801 31314TIP3 H259048 6.521 4.124 4.229 0.9034 1.3767 -2.3356 31315TIP3 OH259049 4.971 8.700 2.953 -0.1229 -0.0089 -0.6190 31315TIP3 H159050 4.941 8.663 3.036 -3.1563 1.6983 -0.8251 31315TIP3 H259051 5.044 8.757 2.977 -0.8789 0.3774 0.8726 31316TIP3 OH259052 7.254 7.252 10.733 -0.2509 -0.2394 0.1277 31316TIP3 H159053 7.257 7.345 10.714 0.6991 -0.3843 -0.4689 31316TIP3 H259054 7.307 7.241 10.812 -0.0869 -0.3240 0.0048 31317TIP3 OH259055 1.408 1.768 11.679 -0.5689 0.4641 -0.0500 31317TIP3 H159056 1.492 1.730 11.702 -1.7140 -1.0611 1.9735 31317TIP3 H259057 1.426 1.821 11.601 1.7081 -1.8989 -1.2937 31318TIP3 OH259058 1.484 9.302 0.607 -0.2538 0.4868 -0.0366 31318TIP3 H159059 1.553 9.284 0.671 1.4967 -2.4117 -2.4729 31318TIP3 H259060 1.504 9.390 0.575 2.3199 -0.1834 -0.5364 31319TIP3 OH259061 1.062 2.204 0.156 0.0274 -0.5213 0.5243 31319TIP3 H159062 1.069 2.203 0.252 -0.4151 -0.4185 0.5595 31319TIP3 H259063 1.079 2.114 0.130 2.1715 -0.1705 0.5426 31320TIP3 OH259064 3.391 10.358 3.863 0.3331 -0.6318 0.0916 31320TIP3 H159065 3.478 10.362 3.823 1.1822 -1.0941 1.7865 31320TIP3 H259066 3.358 10.271 3.840 -0.1478 -0.0714 -1.4240 31321TIP3 OH259067 4.830 7.452 10.437 0.9375 -0.6348 0.1004 31321TIP3 H159068 4.861 7.428 10.525 1.2927 -0.6367 -0.0206 31321TIP3 H259069 4.896 7.514 10.406 0.1839 0.2747 0.2907 31322TIP3 OH259070 6.510 1.718 12.254 -0.5795 -0.0088 -0.3118 31322TIP3 H159071 6.510 1.647 12.319 1.1259 -1.2244 -1.5264 31322TIP3 H259072 6.581 1.776 12.282 0.6001 -0.8785 -1.3384 31323TIP3 OH259073 4.267 3.781 11.507 -0.8746 0.6135 0.4091 31323TIP3 H159074 4.267 3.716 11.577 -1.4062 0.3713 0.1848 31323TIP3 H259075 4.182 3.772 11.465 0.2267 -0.7170 -1.6703 31324TIP3 OH259076 0.686 0.795 12.023 -0.2218 0.1219 0.0394 31324TIP3 H159077 0.611 0.741 12.050 -0.7352 0.9029 0.2237 31324TIP3 H259078 0.734 0.811 12.104 -0.3942 0.4158 0.0864 31325TIP3 OH259079 1.297 0.309 5.011 0.1284 -0.0578 -0.1763 31325TIP3 H159080 1.354 0.238 4.983 -1.7247 -0.5998 -2.9980 31325TIP3 H259081 1.217 0.265 5.040 -0.5778 0.8159 -0.7617 31326TIP3 OH259082 0.127 9.846 9.853 0.0732 0.6687 0.1036 31326TIP3 H159083 0.033 9.845 9.834 -0.2367 -2.6671 1.1520 31326TIP3 H259084 0.147 9.938 9.871 -3.1890 1.3720 0.7509 31327TIP3 OH259085 1.526 2.081 4.588 0.0784 0.1718 -0.6657 31327TIP3 H159086 1.498 1.989 4.587 0.8818 -0.0951 -0.1681 31327TIP3 H259087 1.559 2.097 4.500 1.5123 -0.5524 -0.2946 31328TIP3 OH259088 3.573 6.509 13.715 -0.9680 -0.2993 -0.1403 31328TIP3 H159089 3.582 6.450 13.640 -2.3517 -0.3886 -0.2503 31328TIP3 H259090 3.519 6.460 13.777 -3.4439 1.3676 -0.8400 31329TIP3 OH259091 10.748 2.130 12.609 -0.0428 0.1980 0.1429 31329TIP3 H159092 10.738 2.224 12.597 -2.3084 -0.0336 -0.4244 31329TIP3 H259093 10.729 2.115 12.702 3.5853 0.5631 1.0621 31330TIP3 OH259094 6.942 12.204 12.583 -0.1306 0.2244 -0.7158 31330TIP3 H159095 6.979 0.025 12.613 0.9633 -0.5040 0.0133 31330TIP3 H259096 7.007 12.138 12.607 -1.5221 -1.0194 -0.1555 31331TIP3 OH259097 10.438 9.868 11.534 0.2218 -0.2862 -0.6236 31331TIP3 H159098 10.427 9.959 11.560 0.8337 -0.2403 -0.5048 31331TIP3 H259099 10.449 9.821 11.617 -1.2363 -0.6483 -0.6027 31332TIP3 OH259100 6.884 11.089 11.829 -0.9063 -1.1724 0.7321 31332TIP3 H159101 6.884 11.178 11.795 -1.6606 -1.7806 -1.0092 31332TIP3 H259102 6.805 11.084 11.883 -1.0841 -0.8821 0.5059 31333TIP3 OH259103 6.786 7.478 5.223 -0.0802 0.1265 0.1505 31333TIP3 H159104 6.780 7.465 5.128 -0.6018 -0.3853 0.2458 31333TIP3 H259105 6.870 7.438 5.247 -0.3387 -0.5127 0.0208 31334TIP3 OH259106 10.094 0.031 0.328 -0.1555 0.0952 0.5901 31334TIP3 H159107 10.181 12.257 0.311 0.0650 0.2236 1.3886 31334TIP3 H259108 10.050 0.031 0.243 1.5946 2.7203 -0.4239 31335TIP3 OH259109 0.546 4.798 2.165 -0.3362 0.7309 -0.1567 31335TIP3 H159110 0.551 4.892 2.181 -1.9019 0.9652 -0.8268 31335TIP3 H259111 0.575 4.758 2.247 -2.2898 1.8324 1.1616 31336TIP3 OH259112 4.677 6.928 3.032 -0.3235 -0.2364 -0.4768 31336TIP3 H159113 4.698 7.008 3.081 1.2203 -1.1437 0.4678 31336TIP3 H259114 4.723 6.938 2.949 0.1186 -0.2419 -0.2401 31337TIP3 OH259115 5.968 7.491 11.234 0.0329 -0.0176 -0.3223 31337TIP3 H159116 5.999 7.432 11.303 -0.0948 -0.4169 -0.6080 31337TIP3 H259117 5.933 7.434 11.166 2.9832 0.1450 -2.1556 31338TIP3 OH259118 11.858 5.305 9.090 -0.2208 -0.2003 0.0684 31338TIP3 H159119 11.862 5.378 9.028 1.2433 0.1159 0.5086 31338TIP3 H259120 11.905 5.234 9.046 -2.6861 -1.3629 -0.8976 31339TIP3 OH259121 2.023 10.255 3.768 0.5260 -0.0879 0.0656 31339TIP3 H159122 2.002 10.166 3.796 -1.6824 0.2382 -0.3451 31339TIP3 H259123 1.997 10.258 3.676 -1.3531 1.4913 0.5839 31340TIP3 OH259124 10.883 2.717 11.926 -0.0371 -0.0768 0.0187 31340TIP3 H159125 10.820 2.703 11.855 0.3418 0.3566 -0.4163 31340TIP3 H259126 10.968 2.708 11.884 0.2100 -1.2845 0.7255 31341TIP3 OH259127 0.941 4.893 2.672 -0.4379 0.7592 0.4941 31341TIP3 H159128 0.891 4.962 2.629 -0.1242 0.7249 0.0698 31341TIP3 H259129 1.032 4.923 2.667 -0.0510 -0.5767 -1.4249 31342TIP3 OH259130 9.539 7.499 2.924 0.2547 0.1541 -0.5004 31342TIP3 H159131 9.550 7.434 2.854 -1.9393 0.9622 -1.6917 31342TIP3 H259132 9.484 7.566 2.886 1.3564 2.1034 1.1399 31343TIP3 OH259133 9.121 6.456 1.680 0.2437 0.1672 -0.6204 31343TIP3 H159134 9.055 6.426 1.618 -1.0793 0.9544 0.3308 31343TIP3 H259135 9.075 6.521 1.734 1.4511 -0.1634 0.8832 31344TIP3 OH259136 3.468 9.614 4.127 0.2266 -0.0429 -0.3891 31344TIP3 H159137 3.430 9.695 4.162 0.8698 0.9943 -1.9703 31344TIP3 H259138 3.485 9.560 4.204 -2.5377 0.2556 0.5403 31345TIP3 OH259139 5.291 0.124 13.726 0.2363 0.0500 -0.4181 31345TIP3 H159140 5.292 0.123 13.822 -1.3053 0.5668 -0.3684 31345TIP3 H259141 5.358 0.188 13.703 -1.0123 1.7470 0.4259 31346TIP3 OH259142 11.089 9.392 13.796 -0.5181 -0.0445 -0.4390 31346TIP3 H159143 11.133 9.477 13.805 1.0237 -0.8560 0.0872 31346TIP3 H259144 11.008 9.412 13.748 0.0236 1.6443 -0.7332 31347TIP3 OH259145 11.184 12.021 5.234 0.3877 -0.4818 0.1588 31347TIP3 H159146 11.256 11.997 5.176 1.4354 -0.2223 1.3009 31347TIP3 H259147 11.214 12.101 5.277 -0.9648 0.1200 0.0360 31348TIP3 OH259148 9.075 0.369 9.450 -0.4624 -0.0130 -0.3424 31348TIP3 H159149 8.984 0.376 9.422 -1.0217 1.5271 1.6428 31348TIP3 H259150 9.125 0.409 9.378 -1.5421 0.9785 -0.5707 31349TIP3 OH259151 3.334 1.988 0.344 -0.0311 0.1633 -0.4670 31349TIP3 H159152 3.357 1.896 0.328 -0.3509 -0.1511 0.7417 31349TIP3 H259153 3.348 2.000 0.438 -1.9745 0.7663 -0.2193 31350TIP3 OH259154 2.963 7.308 13.000 -0.1041 -0.2799 -0.1927 31350TIP3 H159155 3.010 7.391 13.004 -0.2255 -0.2560 1.2024 31350TIP3 H259156 2.974 7.279 12.909 1.9351 0.0941 -0.1071 31351TIP3 OH259157 2.422 5.084 13.928 -0.1071 0.4615 0.1003 31351TIP3 H159158 2.459 5.131 14.003 -0.4836 -0.3573 0.8274 31351TIP3 H259159 2.496 5.072 13.869 0.3809 0.4477 0.6994 31352TIP3 OH259160 9.547 3.703 0.941 0.1497 0.0632 -0.2983 31352TIP3 H159161 9.469 3.671 0.896 0.2741 1.2502 -1.3822 31352TIP3 H259162 9.515 3.773 0.998 0.2538 -0.2648 0.1686 31353TIP3 OH259163 3.258 5.508 11.469 0.3673 0.4456 0.5510 31353TIP3 H159164 3.311 5.569 11.418 -0.0123 0.0606 -0.3133 31353TIP3 H259165 3.168 5.528 11.445 0.1507 0.5673 1.4219 31354TIP3 OH259166 6.470 1.905 13.506 0.0422 -0.7800 0.7956 31354TIP3 H159167 6.543 1.965 13.521 -0.1591 -0.1984 -0.4400 31354TIP3 H259168 6.410 1.954 13.450 -1.2939 -1.2598 1.7522 31355TIP3 OH259169 10.544 3.585 8.982 -0.6455 0.5246 0.3289 31355TIP3 H159170 10.489 3.654 8.947 -1.8300 -0.1444 0.7904 31355TIP3 H259171 10.486 3.509 8.989 0.7920 -0.7585 -0.8840 31356TIP3 OH259172 6.140 6.367 11.992 -0.5151 0.6486 0.2986 31356TIP3 H159173 6.157 6.277 12.022 -0.9369 0.1986 -0.7550 31356TIP3 H259174 6.210 6.386 11.931 -0.9779 0.6584 -0.2395 31357TIP3 OH259175 5.040 3.106 13.166 0.5180 0.8060 -0.3654 31357TIP3 H159176 5.002 3.069 13.086 1.3872 -0.2909 -0.2897 31357TIP3 H259177 5.117 3.154 13.137 0.0015 1.6674 -0.3392 31358TIP3 OH259178 1.987 7.789 3.120 -0.1600 -0.1523 -0.3005 31358TIP3 H159179 1.985 7.788 3.216 2.5363 1.1151 -0.1160 31358TIP3 H259180 2.060 7.731 3.097 -0.2698 0.1736 -1.5421 31359TIP3 OH259181 7.824 0.555 10.231 -0.2026 0.0026 0.3292 31359TIP3 H159182 7.823 0.465 10.198 -1.3336 0.2197 -0.2527 31359TIP3 H259183 7.913 0.566 10.266 0.7202 -0.5590 -1.7085 31360TIP3 OH259184 9.890 7.683 11.635 0.0866 0.1325 0.5523 31360TIP3 H159185 9.967 7.732 11.606 -0.8645 1.4634 0.1606 31360TIP3 H259186 9.893 7.602 11.584 0.4986 0.7817 -0.5112 31361TIP3 OH259187 10.778 0.264 12.318 -0.4746 -0.6253 0.9526 31361TIP3 H159188 10.828 0.322 12.261 -1.3906 -1.4691 -0.7600 31361TIP3 H259189 10.691 0.303 12.322 -0.8916 -1.4765 0.3781 31362TIP3 OH259190 2.816 1.351 0.857 -0.4148 -0.1459 0.9899 31362TIP3 H159191 2.729 1.326 0.825 0.3239 1.5530 -2.9619 31362TIP3 H259192 2.811 1.446 0.868 0.6997 -0.1344 1.5248 31363TIP3 OH259193 10.983 4.072 3.366 -0.0317 0.2058 -0.1131 31363TIP3 H159194 11.048 4.088 3.297 -0.0307 -0.5902 -0.3021 31363TIP3 H259195 10.921 4.011 3.327 -0.4501 0.3348 0.3418 31364TIP3 OH259196 7.892 2.629 10.250 -1.0221 0.3821 -0.4337 31364TIP3 H159197 7.836 2.627 10.173 0.5892 1.0058 -1.6921 31364TIP3 H259198 7.913 2.537 10.266 2.7341 0.2743 -4.0612 31365TIP3 OH259199 11.689 1.013 4.267 -0.0900 -0.6559 0.5375 31365TIP3 H159200 11.747 0.964 4.325 -2.5841 -1.0299 2.9131 31365TIP3 H259201 11.657 1.085 4.321 -2.0606 -0.6537 -0.5562 31366TIP3 OH259202 9.300 10.055 2.903 -0.2609 0.1112 -0.1449 31366TIP3 H159203 9.271 10.062 2.994 1.9870 -0.6650 0.7149 31366TIP3 H259204 9.312 10.146 2.875 -1.5631 0.3729 0.1151 31367TIP3 OH259205 5.890 0.914 0.759 -0.3281 0.3227 0.3098 31367TIP3 H159206 5.798 0.941 0.756 -0.2495 0.7313 1.2211 31367TIP3 H259207 5.887 0.822 0.784 -0.5618 -0.3880 -2.0250 31368TIP3 OH259208 5.382 9.633 3.255 0.1471 -0.1998 -0.0816 31368TIP3 H159209 5.472 9.604 3.243 0.4026 1.1890 -2.1295 31368TIP3 H259210 5.359 9.606 3.344 2.1971 -1.5374 0.1034 31369TIP3 OH259211 2.198 3.049 5.278 0.0547 -0.1465 0.3962 31369TIP3 H159212 2.280 3.091 5.254 -0.7289 -0.2061 -2.7688 31369TIP3 H259213 2.131 3.094 5.227 -1.7561 -0.9239 1.9334 31370TIP3 OH259214 11.942 10.083 13.896 0.1624 0.1083 0.2349 31370TIP3 H159215 12.006 10.049 13.958 -0.3379 -1.7295 -0.2222 31370TIP3 H259216 11.892 10.147 13.947 0.3969 -0.6443 1.4586 31371TIP3 OH259217 9.693 6.825 0.585 -0.0768 -0.5554 -0.5867 31371TIP3 H159218 9.716 6.785 0.501 1.0162 2.2961 -1.7598 31371TIP3 H259219 9.763 6.798 0.644 -0.1869 -1.5947 -0.9154 31372TIP3 OH259220 10.366 4.885 5.471 -0.2545 -0.2305 0.4799 31372TIP3 H159221 10.351 4.820 5.540 -0.5673 -0.1269 0.5074 31372TIP3 H259222 10.406 4.959 5.517 -1.2248 0.1706 0.6951 31373TIP3 OH259223 5.018 6.067 1.398 0.2919 0.0425 -0.1818 31373TIP3 H159224 4.954 6.099 1.462 -1.5313 -0.8943 -1.4646 31373TIP3 H259225 5.011 6.128 1.325 -0.3694 -0.9859 -1.0085 31374TIP3 OH259226 9.709 5.698 14.176 0.0681 -0.0765 0.0796 31374TIP3 H159227 9.697 5.792 14.184 -0.2143 -0.0664 -0.3984 31374TIP3 H259228 9.738 5.685 14.085 -0.6247 -0.5095 -0.0891 31375TIP3 OH259229 9.534 8.859 1.726 -0.2181 -0.1445 -0.0397 31375TIP3 H159230 9.465 8.804 1.687 0.1582 0.5865 -1.7969 31375TIP3 H259231 9.601 8.796 1.753 -0.1145 -0.6247 -1.3560 31376TIP3 OH259232 8.686 11.388 1.958 0.6104 -0.3506 -0.4612 31376TIP3 H159233 8.650 11.459 1.905 0.9702 -0.5440 -0.9790 31376TIP3 H259234 8.716 11.323 1.893 1.0246 -0.6061 -0.0187 31377TIP3 OH259235 7.381 1.207 2.473 -0.6377 -0.6755 0.1106 31377TIP3 H159236 7.439 1.131 2.475 0.9682 0.4818 -0.3032 31377TIP3 H259237 7.437 1.279 2.443 -2.8936 0.0026 -2.9450 31378TIP3 OH259238 9.281 4.925 14.098 -0.0969 -0.0711 0.5456 31378TIP3 H159239 9.186 4.919 14.090 -0.0150 -0.6678 -0.1458 31378TIP3 H259240 9.302 4.876 14.178 -0.3088 -0.6490 0.2565 31379TIP3 OH259241 1.736 4.203 9.182 0.7851 -0.3247 0.1897 31379TIP3 H159242 1.767 4.180 9.270 -1.1594 0.8421 1.2412 31379TIP3 H259243 1.788 4.279 9.157 2.4856 -1.6214 -0.4303 31380TIP3 OH259244 1.156 5.952 9.321 0.2003 0.1015 0.9387 31380TIP3 H159245 1.142 5.962 9.227 0.6912 1.0336 0.9571 31380TIP3 H259246 1.139 5.859 9.337 1.5435 -0.4061 -0.3200 31381TIP3 OH259247 8.948 8.091 2.791 0.1976 0.3885 0.6188 31381TIP3 H159248 8.880 8.087 2.859 1.3118 -1.0657 1.7007 31381TIP3 H259249 8.956 8.000 2.761 0.7868 0.7725 -0.3922 31382TIP3 OH259250 10.158 2.031 12.788 0.6891 -0.3199 -0.2713 31382TIP3 H159251 10.092 1.971 12.753 1.8913 -0.9712 -1.5417 31382TIP3 H259252 10.132 2.117 12.754 0.5851 -0.6012 -0.9337 31383TIP3 OH259253 7.180 10.018 1.033 -0.3051 -0.2539 -0.2209 31383TIP3 H159254 7.171 9.959 1.108 2.9769 -1.2112 -0.3969 31383TIP3 H259255 7.118 9.986 0.969 -0.4354 -1.8997 0.6734 31384TIP3 OH259256 4.066 11.136 0.607 -0.4076 -0.4586 -0.8842 31384TIP3 H159257 4.105 11.136 0.694 -0.5525 1.6396 -0.7670 31384TIP3 H259258 4.141 11.124 0.548 0.7709 4.0655 -0.6940 31385TIP3 OH259259 3.639 0.193 1.179 -0.4138 -0.5591 -0.1829 31385TIP3 H159260 3.631 0.279 1.138 -0.3795 0.2899 1.4817 31385TIP3 H259261 3.626 0.131 1.108 -0.2322 0.8178 -1.4714 31386TIP3 OH259262 9.041 2.809 4.978 0.3546 -0.0914 0.8291 31386TIP3 H159263 9.062 2.858 5.058 0.5772 0.5767 0.3756 31386TIP3 H259264 8.983 2.868 4.929 0.5273 -0.3256 0.3312 31387TIP3 OH259265 3.532 2.297 9.491 -0.0854 0.1537 -0.1837 31387TIP3 H159266 3.563 2.215 9.452 4.6433 1.3027 0.5580 31387TIP3 H259267 3.522 2.357 9.417 -0.2736 -0.1611 -0.4169 31388TIP3 OH259268 3.869 8.426 3.035 -0.2888 -0.4831 0.1442 31388TIP3 H159269 3.797 8.487 3.019 -0.0001 0.6274 2.6590 31388TIP3 H259270 3.900 8.402 2.948 -0.1488 3.2648 -0.9802 31389TIP3 OH259271 0.978 10.584 0.008 -0.2029 -0.7638 0.1586 31389TIP3 H159272 0.919 10.646 14.197 0.9973 0.4057 0.1340 31389TIP3 H259273 1.066 10.614 14.219 0.4324 -1.2627 1.8178 31390TIP3 OH259274 8.819 6.823 0.664 0.0015 -0.4117 -0.0677 31390TIP3 H159275 8.893 6.878 0.638 1.4540 -1.6184 1.2628 31390TIP3 H259276 8.825 6.747 0.606 -1.7355 0.5682 -1.6147 31391TIP3 OH259277 3.624 11.311 10.958 -0.1884 -0.1017 0.0734 31391TIP3 H159278 3.577 11.351 10.885 0.0521 -0.8534 -0.5173 31391TIP3 H259279 3.564 11.245 10.992 -0.1231 -0.0652 0.2580 31392TIP3 OH259280 3.521 2.552 3.500 -0.1215 0.0098 0.5299 31392TIP3 H159281 3.568 2.635 3.509 1.5077 -0.4889 -2.2746 31392TIP3 H259282 3.587 2.485 3.518 -0.7924 -0.6980 0.4165 31393TIP3 OH259283 4.210 1.178 12.717 0.0993 -0.1868 0.0266 31393TIP3 H159284 4.144 1.196 12.784 0.4708 -1.2258 0.6859 31393TIP3 H259285 4.283 1.235 12.739 -0.2507 0.3688 -0.2258 31394TIP3 OH259286 7.438 11.356 10.315 -0.4459 0.6208 -0.0297 31394TIP3 H159287 7.405 11.308 10.240 -0.7109 -0.4478 0.7479 31394TIP3 H259288 7.533 11.341 10.313 -0.1518 2.3567 -1.3383 31395TIP3 OH259289 6.553 2.964 11.226 0.0534 -0.3422 0.3463 31395TIP3 H159290 6.583 2.900 11.290 0.1468 -2.5062 -1.7143 31395TIP3 H259291 6.608 2.948 11.149 -1.4503 0.6664 -0.9984 31396TIP3 OH259292 9.950 8.587 4.633 -0.2747 0.6546 0.0773 31396TIP3 H159293 10.033 8.557 4.671 -0.8674 -2.9168 -1.0581 31396TIP3 H259294 9.884 8.566 4.699 -0.6274 0.2461 -0.3970 31397TIP3 OH259295 7.007 4.762 11.168 0.2601 0.5831 0.4026 31397TIP3 H159296 6.992 4.679 11.123 0.1014 0.0319 1.4608 31397TIP3 H259297 7.029 4.823 11.097 -1.6734 0.1604 -0.6490 31398TIP3 OH259298 5.026 11.308 13.202 -0.5755 -0.4532 -0.2573 31398TIP3 H159299 4.972 11.385 13.219 -0.4173 -0.5229 0.6091 31398TIP3 H259300 4.969 11.233 13.225 -1.0834 -0.6641 -2.0475 31399TIP3 OH259301 10.247 9.526 3.023 -0.1722 -0.2040 0.0577 31399TIP3 H159302 10.273 9.457 2.961 -0.0252 0.3903 -0.5581 31399TIP3 H259303 10.251 9.606 2.971 1.8173 0.5823 1.3349 31400TIP3 OH259304 4.389 4.881 12.794 -0.0980 -0.0601 -0.3431 31400TIP3 H159305 4.375 4.975 12.801 0.6487 0.0640 -0.3702 31400TIP3 H259306 4.327 4.842 12.856 0.1521 0.4946 0.2657 31401TIP3 OH259307 1.814 10.152 4.114 0.1430 0.7860 -0.0580 31401TIP3 H159308 1.798 10.148 4.020 3.0157 -0.6719 -0.5809 31401TIP3 H259309 1.788 10.065 4.146 -0.1301 1.0272 0.3904 31402TIP3 OH259310 0.474 9.551 10.863 -0.5138 -0.3294 0.1401 31402TIP3 H159311 0.478 9.458 10.886 -0.5480 -0.3606 0.0229 31402TIP3 H259312 0.460 9.551 10.768 0.7392 -0.2098 -0.0615 31403TIP3 OH259313 3.031 12.117 14.015 -0.0321 0.2522 -0.5687 31403TIP3 H159314 3.123 12.135 14.033 -0.1455 -1.0133 1.6429 31403TIP3 H259315 2.999 12.196 13.969 1.5918 1.7016 0.6758 31404TIP3 OH259316 1.080 6.564 10.965 -0.1937 0.0059 -0.0549 31404TIP3 H159317 1.148 6.629 10.952 3.2069 -3.1338 0.4329 31404TIP3 H259318 1.037 6.556 10.879 0.9230 1.1743 -0.7544 31405TIP3 OH259319 2.283 2.604 3.263 -0.4075 0.0044 -0.0308 31405TIP3 H159320 2.365 2.646 3.235 -1.2564 0.4378 -2.0318 31405TIP3 H259321 2.230 2.676 3.298 -0.6500 0.0782 -0.5336 31406TIP3 OH259322 0.643 12.239 1.662 0.0535 0.0181 -0.1825 31406TIP3 H159323 0.552 0.005 1.654 -0.0746 -0.7639 -1.6963 31406TIP3 H259324 0.672 0.017 1.745 -1.5966 0.3956 0.2620 31407TIP3 OH259325 1.017 11.778 10.775 0.9548 -0.0321 0.1675 31407TIP3 H159326 0.971 11.834 10.712 -0.7763 -1.4153 0.1147 31407TIP3 H259327 0.970 11.791 10.858 1.0582 -0.7624 0.3509 31408TIP3 OH259328 4.608 2.942 3.051 0.0659 0.2717 0.2728 31408TIP3 H159329 4.543 2.998 3.009 1.7395 1.2315 -1.1596 31408TIP3 H259330 4.570 2.854 3.048 -0.6246 0.5896 -1.7168 31409TIP3 OH259331 7.277 5.095 13.031 -0.8464 -0.0346 -0.0092 31409TIP3 H159332 7.240 5.083 12.943 -2.1089 0.9013 0.3569 31409TIP3 H259333 7.208 5.140 13.079 0.3546 0.6975 1.0839 31410TIP3 OH259334 10.079 3.119 2.089 0.0502 0.6560 0.2439 31410TIP3 H159335 10.066 3.064 2.167 -1.0683 0.1513 -0.2777 31410TIP3 H259336 10.035 3.201 2.110 -1.7266 -0.0699 -0.4589 31411TIP3 OH259337 5.390 6.387 2.530 -0.1507 0.6049 0.3707 31411TIP3 H159338 5.370 6.476 2.561 0.9239 0.2012 2.4443 31411TIP3 H259339 5.323 6.332 2.570 -0.2351 0.3605 -0.1041 31412TIP3 OH259340 10.608 9.900 11.911 -0.2392 0.3403 0.0741 31412TIP3 H159341 10.551 9.856 11.849 0.3534 -0.4364 0.0707 31412TIP3 H259342 10.577 9.872 11.997 0.0066 0.0716 0.0776 31413TIP3 OH259343 3.948 7.975 4.325 -0.0039 -0.4167 -0.0404 31413TIP3 H159344 4.005 7.918 4.375 -0.8063 -1.7129 -0.5562 31413TIP3 H259345 3.995 8.058 4.320 2.4293 -1.7506 -1.4526 31414TIP3 OH259346 0.719 7.508 10.183 0.1407 0.5277 -0.6455 31414TIP3 H159347 0.695 7.438 10.244 0.0057 0.7687 -0.4207 31414TIP3 H259348 0.799 7.546 10.219 -0.5542 1.4130 0.0035 31415TIP3 OH259349 2.033 2.086 2.730 -0.4373 -0.4033 -0.0022 31415TIP3 H159350 1.971 2.018 2.758 1.8038 -1.9254 1.6531 31415TIP3 H259351 2.030 2.150 2.801 -2.0202 0.9645 -1.2251 31416TIP3 OH259352 3.506 6.853 5.874 0.1422 -0.0761 0.0020 31416TIP3 H159353 3.531 6.761 5.872 -0.0557 -0.1156 -1.2372 31416TIP3 H259354 3.459 6.863 5.957 -2.7198 -1.8693 -1.2624 31417TIP3 OH259355 6.032 8.956 11.717 0.0299 0.5025 0.2832 31417TIP3 H159356 6.029 8.970 11.812 0.6656 0.8220 0.2650 31417TIP3 H259357 6.001 9.038 11.679 -0.3831 0.3162 0.2137 31418TIP3 OH259358 0.848 12.222 4.132 0.5398 0.0121 0.2810 31418TIP3 H159359 0.901 12.228 4.053 0.4481 -1.7689 0.0552 31418TIP3 H259360 0.812 12.134 4.131 -0.0524 0.1912 1.9461 31419TIP3 OH259361 10.381 3.790 4.694 -0.2404 0.4419 0.0792 31419TIP3 H159362 10.442 3.761 4.762 1.5094 -0.0167 -1.6010 31419TIP3 H259363 10.300 3.743 4.714 0.6775 -0.8450 0.9716 31420TIP3 OH259364 10.682 5.122 13.005 0.0240 -0.3740 0.1798 31420TIP3 H159365 10.731 5.066 13.065 1.0811 -0.0434 -0.3521 31420TIP3 H259366 10.749 5.176 12.962 -0.6765 -0.6734 -1.3679 31421TIP3 OH259367 11.227 8.098 0.070 -0.0268 -0.4689 -0.7406 31421TIP3 H159368 11.225 8.049 0.151 -1.5578 -0.6297 -0.8535 31421TIP3 H259369 11.245 8.033 0.002 -0.8899 -0.7011 -0.7579 31422TIP3 OH259370 10.935 10.405 10.410 0.3736 0.0259 0.5194 31422TIP3 H159371 10.847 10.368 10.403 0.0156 0.9947 -0.4663 31422TIP3 H259372 10.985 10.340 10.458 -0.6828 -0.9075 0.3939 31423TIP3 OH259373 5.910 8.432 9.682 -0.2825 0.0505 -0.6392 31423TIP3 H159374 5.922 8.496 9.752 1.8432 -0.0593 -0.8215 31423TIP3 H259375 5.999 8.407 9.658 -1.0259 -2.9839 -0.5861 31424TIP3 OH259376 1.364 1.072 12.246 -0.8026 -0.4907 0.1848 31424TIP3 H159377 1.420 1.021 12.304 -0.0690 0.0732 -0.0176 31424TIP3 H259378 1.279 1.074 12.291 -0.5678 -1.0525 0.6639 31425TIP3 OH259379 3.449 12.190 10.639 0.0404 0.1282 0.0474 31425TIP3 H159380 3.433 0.019 10.668 -0.8431 0.1669 -0.5179 31425TIP3 H259381 3.494 12.149 10.713 0.1369 0.9402 0.4492 31426TIP3 OH259382 3.975 6.667 8.868 0.4642 0.1772 -0.1667 31426TIP3 H159383 4.049 6.615 8.837 0.0835 -0.9009 0.6491 31426TIP3 H259384 4.015 6.735 8.923 0.8319 -0.8295 0.8604 31427TIP3 OH259385 2.143 4.568 9.718 -0.7871 0.3838 -0.2053 31427TIP3 H159386 2.050 4.585 9.734 -0.7227 0.0938 0.5335 31427TIP3 H259387 2.143 4.491 9.661 -1.0052 0.1715 0.0727 31428TIP3 OH259388 0.564 10.713 1.582 0.1706 -0.3880 -0.1927 31428TIP3 H159389 0.475 10.714 1.549 0.5402 -1.9386 -1.3755 31428TIP3 H259390 0.578 10.801 1.617 -1.6726 -0.0029 -0.3259 31429TIP3 OH259391 7.227 10.978 1.251 0.4371 0.1793 -0.9282 31429TIP3 H159392 7.279 10.931 1.316 -1.1033 0.4723 0.6059 31429TIP3 H259393 7.168 10.911 1.215 -2.9620 0.9406 2.4802 31430TIP3 OH259394 7.095 12.039 13.606 -0.3773 0.5660 0.0078 31430TIP3 H159395 7.155 12.111 13.629 0.7814 -0.5296 0.6110 31430TIP3 H259396 7.008 12.077 13.611 0.1504 1.6817 1.3298 31431TIP3 OH259397 10.331 11.436 4.944 -0.6932 0.1100 1.1201 31431TIP3 H159398 10.296 11.414 5.030 -0.8062 -2.1913 0.5364 31431TIP3 H259399 10.425 11.449 4.960 -0.4140 -1.9321 1.3762 31432TIP3 OH259400 5.336 10.546 2.084 -0.1462 0.7400 0.0566 31432TIP3 H159401 5.336 10.474 2.147 -0.6283 1.0708 0.4462 31432TIP3 H259402 5.278 10.611 2.123 2.6206 2.6845 1.2821 31433TIP3 OH259403 0.674 1.346 12.432 0.2346 -0.2781 -0.3965 31433TIP3 H159404 0.643 1.354 12.522 1.1190 0.8140 -0.1625 31433TIP3 H259405 0.644 1.259 12.404 -1.8428 0.1908 0.2242 31434TIP3 OH259406 10.182 1.318 10.856 0.1282 -0.0786 -0.2348 31434TIP3 H159407 10.142 1.260 10.921 0.9169 0.0149 0.3526 31434TIP3 H259408 10.139 1.403 10.870 2.6098 0.8928 2.5628 31435TIP3 OH259409 9.048 10.157 3.881 0.1298 0.2358 -0.0504 31435TIP3 H159410 9.131 10.162 3.833 0.2915 -1.2915 0.0500 31435TIP3 H259411 9.006 10.242 3.863 1.3588 0.7360 -0.7204 31436TIP3 OH259412 5.039 10.220 13.273 -0.2614 0.1643 0.2074 31436TIP3 H159413 4.946 10.225 13.296 -0.4926 -0.9949 -0.4036 31436TIP3 H259414 5.041 10.223 13.178 0.4232 1.2788 0.2354 31437TIP3 OH259415 5.363 5.471 3.483 -0.4771 -0.2674 -0.0025 31437TIP3 H159416 5.449 5.443 3.515 0.0799 0.4928 -0.7882 31437TIP3 H259417 5.382 5.516 3.400 -1.7227 -0.8770 -0.6524 31438TIP3 OH259418 7.320 9.824 0.806 0.0097 -0.7360 -0.0449 31438TIP3 H159419 7.276 9.774 0.874 1.4106 0.9130 2.2265 31438TIP3 H259420 7.396 9.771 0.783 1.3105 0.0589 2.1116 31439TIP3 OH259421 5.864 1.230 3.982 0.7803 -0.0751 -0.3389 31439TIP3 H159422 5.794 1.177 3.944 1.0873 0.6882 -2.0927 31439TIP3 H259423 5.821 1.285 4.046 -0.3321 0.6168 -1.6243 31440TIP3 OH259424 3.076 6.424 13.237 0.8656 -0.5604 0.4340 31440TIP3 H159425 3.093 6.464 13.152 -1.7557 0.7317 0.4025 31440TIP3 H259426 3.042 6.337 13.215 0.4516 -0.3318 0.1352 31441TIP3 OH259427 0.600 10.379 4.857 0.4056 0.2951 -0.2741 31441TIP3 H159428 0.685 10.417 4.833 2.0853 -2.4379 0.8911 31441TIP3 H259429 0.592 10.397 4.951 1.1336 -1.8454 0.2558 31442TIP3 OH259430 6.684 7.435 11.391 -0.1490 -0.1121 -0.1586 31442TIP3 H159431 6.678 7.520 11.348 -2.1245 0.5989 1.3595 31442TIP3 H259432 6.674 7.455 11.484 0.7022 -1.8984 0.3582 31443TIP3 OH259433 0.330 4.149 3.910 -0.1567 -0.0878 0.1261 31443TIP3 H159434 0.273 4.168 3.984 0.2774 0.8274 0.2409 31443TIP3 H259435 0.416 4.182 3.936 0.3152 -0.9662 -0.2593 31444TIP3 OH259436 10.976 0.227 5.528 -0.1545 0.6776 0.3729 31444TIP3 H159437 10.993 0.295 5.593 -2.9388 0.6637 1.2409 31444TIP3 H259438 10.960 0.148 5.579 0.9696 -0.1909 -0.5436 31445TIP3 OH259439 10.804 7.772 11.586 0.4113 0.5079 0.7574 31445TIP3 H159440 10.711 7.785 11.571 -0.4741 -2.3209 2.9530 31445TIP3 H259441 10.820 7.681 11.559 2.1819 0.4741 1.7714 31446TIP3 OH259442 10.084 9.669 8.904 -0.2037 0.1572 0.0463 31446TIP3 H159443 10.087 9.714 8.820 -0.5614 1.4070 0.6754 31446TIP3 H259444 10.108 9.579 8.884 0.2205 0.5469 -1.3076 31447TIP3 OH259445 0.653 3.447 11.987 -0.0550 0.1578 0.2565 31447TIP3 H159446 0.701 3.368 12.010 -1.8627 -0.7823 1.0005 31447TIP3 H259447 0.693 3.517 12.039 0.2965 -0.6499 1.0774 31448TIP3 OH259448 1.177 9.835 10.201 -0.0556 0.3071 -0.7475 31448TIP3 H159449 1.267 9.861 10.223 -0.1743 0.1808 -0.0779 31448TIP3 H259450 1.137 9.914 10.167 -0.5169 1.1665 1.5761 31449TIP3 OH259451 10.477 4.160 2.688 0.2855 1.3212 -0.1521 31449TIP3 H159452 10.428 4.141 2.608 -0.7019 -0.1179 0.7493 31449TIP3 H259453 10.410 4.176 2.754 0.9562 -0.4028 1.0431 31450TIP3 OH259454 0.105 8.142 3.125 -0.1754 0.2227 0.0389 31450TIP3 H159455 0.152 8.157 3.206 0.6703 1.3610 -0.6338 31450TIP3 H259456 0.108 8.047 3.112 -1.6684 -0.1660 2.0898 31451TIP3 OH259457 5.544 12.144 2.094 0.2181 -0.1564 0.8953 31451TIP3 H159458 5.474 12.104 2.043 -0.7369 -0.0750 2.0951 31451TIP3 H259459 5.586 12.204 2.033 -1.9635 1.2095 0.6083 31452TIP3 OH259460 4.965 12.177 2.820 0.4016 0.0238 0.3172 31452TIP3 H159461 4.898 12.137 2.875 -0.0867 -2.1489 -1.6982 31452TIP3 H259462 4.937 0.008 2.812 0.3097 0.3584 3.2617 31453TIP3 OH259463 11.463 11.988 4.065 -0.4186 -0.2107 0.0781 31453TIP3 H159464 11.427 12.001 3.977 -1.3989 -1.8348 0.1912 31453TIP3 H259465 11.496 11.898 4.064 -0.5577 -0.2938 1.4007 31454TIP3 OH259466 7.836 12.162 5.006 -0.1939 -0.1281 -0.0269 31454TIP3 H159467 7.850 12.170 4.911 0.1066 2.2522 0.1441 31454TIP3 H259468 7.916 12.198 5.045 0.3732 -2.5109 1.2107 31455TIP3 OH259469 1.015 7.164 9.230 -0.0082 -0.1166 -0.1489 31455TIP3 H159470 1.061 7.238 9.269 -1.6057 0.4914 0.6785 31455TIP3 H259471 1.083 7.116 9.182 1.3476 1.0340 0.5384 31456TIP3 OH259472 2.317 3.612 12.964 0.4263 0.4881 0.0346 31456TIP3 H159473 2.395 3.591 12.911 0.1892 -0.5907 0.0860 31456TIP3 H259474 2.268 3.674 12.911 0.4310 -0.2200 -0.8228 31457TIP3 OH259475 7.768 10.207 14.134 -0.5724 0.5271 -0.0515 31457TIP3 H159476 7.863 10.199 14.150 -0.6047 -1.2357 -0.5502 31457TIP3 H259477 7.754 10.161 14.051 -1.9221 0.3858 0.2380 31458TIP3 OH259478 8.406 0.977 11.023 0.0418 -0.3533 0.4237 31458TIP3 H159479 8.412 0.894 10.975 -0.5204 0.5451 -1.2611 31458TIP3 H259480 8.493 1.015 11.016 -0.2887 0.2023 -0.6840 31459TIP3 OH259481 5.538 3.154 2.640 0.1717 0.6699 0.2282 31459TIP3 H159482 5.597 3.122 2.572 0.3295 1.4993 -0.0341 31459TIP3 H259483 5.504 3.074 2.681 0.3542 0.1658 -0.5734 31460TIP3 OH259484 10.938 0.132 0.082 0.1267 0.7031 -0.6438 31460TIP3 H159485 11.019 0.181 0.071 0.2046 1.4875 2.3217 31460TIP3 H259486 10.903 0.164 0.165 -2.1425 -1.1307 -0.7997 31461TIP3 OH259487 11.609 11.199 1.451 0.1480 -0.0124 -0.2358 31461TIP3 H159488 11.580 11.168 1.365 1.5992 -1.1556 -0.3594 31461TIP3 H259489 11.531 11.237 1.491 -1.0608 -1.3388 -1.2383 31462TIP3 OH259490 11.518 9.001 1.920 0.1773 0.8812 0.3817 31462TIP3 H159491 11.548 8.931 1.862 -2.0477 -0.0622 0.2295 31462TIP3 H259492 11.578 8.999 1.994 1.3247 0.1397 -0.5322 31463TIP3 OH259493 0.599 4.764 12.663 0.3215 0.4790 -0.1839 31463TIP3 H159494 0.567 4.718 12.741 0.6362 0.3570 -0.1240 31463TIP3 H259495 0.542 4.840 12.654 -1.3240 -0.8126 -1.2793 31464TIP3 OH259496 7.841 9.245 2.372 -0.0888 0.2328 -0.3120 31464TIP3 H159497 7.905 9.286 2.431 -0.9298 -0.9008 1.4878 31464TIP3 H259498 7.877 9.157 2.355 0.1741 0.5689 -1.5880 31465TIP3 OH259499 11.198 7.581 3.691 0.4540 0.5187 -0.0359 31465TIP3 H159500 11.183 7.493 3.657 -0.6965 0.8604 -0.4527 31465TIP3 H259501 11.223 7.568 3.782 0.5107 -0.2384 -0.1504 31466TIP3 OH259502 9.455 9.383 5.233 -0.3734 0.2429 -0.0810 31466TIP3 H159503 9.494 9.377 5.146 1.0139 1.0829 0.4474 31466TIP3 H259504 9.492 9.309 5.282 -1.6730 -0.6269 -0.3765 31467TIP3 OH259505 2.753 4.336 3.484 0.3421 -0.2906 -1.2465 31467TIP3 H159506 2.745 4.346 3.389 0.2615 -0.4359 -1.2554 31467TIP3 H259507 2.804 4.412 3.512 4.1781 -2.3475 -1.9599 31468TIP3 OH259508 5.805 1.499 3.905 -0.3392 -0.0223 0.0400 31468TIP3 H159509 5.753 1.489 3.825 0.2914 1.8151 -0.6591 31468TIP3 H259510 5.892 1.466 3.882 -0.1890 0.4003 -0.0082 31469TIP3 OH259511 5.648 10.082 4.554 0.2389 -0.4204 0.0879 31469TIP3 H159512 5.711 10.011 4.566 0.7600 0.0629 0.2418 31469TIP3 H259513 5.685 10.156 4.603 -1.4346 -0.7069 1.9123 31470TIP3 OH259514 11.144 6.794 10.027 -0.4573 0.0534 0.4466 31470TIP3 H159515 11.048 6.793 10.034 -0.7395 -1.4261 -2.1493 31470TIP3 H259516 11.164 6.714 9.978 2.1946 0.0155 1.4621 31471TIP3 OH259517 7.859 3.863 13.111 0.2522 -0.7875 -0.0524 31471TIP3 H159518 7.913 3.833 13.184 0.4930 -0.8528 -0.2551 31471TIP3 H259519 7.840 3.783 13.061 0.1867 -0.7249 -0.1269 31472TIP3 OH259520 5.273 4.478 0.602 -0.4933 0.9659 0.3243 31472TIP3 H159521 5.218 4.400 0.601 -0.9002 1.1703 -2.7239 31472TIP3 H259522 5.346 4.457 0.543 0.0579 2.4457 0.4292 31473TIP3 OH259523 8.470 10.284 4.483 0.2788 0.3021 -0.2577 31473TIP3 H159524 8.487 10.202 4.529 -1.6117 1.4002 2.7435 31473TIP3 H259525 8.523 10.349 4.529 -2.2623 1.5892 1.0418 31474TIP3 OH259526 1.052 5.757 13.785 -0.3948 -0.1387 0.2878 31474TIP3 H159527 0.957 5.765 13.775 -0.3853 0.5479 0.6673 31474TIP3 H259528 1.064 5.718 13.872 -0.3166 0.5697 0.6021 31475TIP3 OH259529 3.370 4.328 4.713 0.0973 1.0327 0.0895 31475TIP3 H159530 3.435 4.355 4.778 -1.7062 0.3820 2.3067 31475TIP3 H259531 3.323 4.408 4.691 -0.9219 0.8835 1.5828 31476TIP3 OH259532 1.329 1.287 13.940 0.8917 0.4451 0.6602 31476TIP3 H159533 1.233 1.295 13.941 0.8166 -0.0077 -0.9279 31476TIP3 H259534 1.360 1.371 13.975 -0.0580 1.4894 -0.8922 31477TIP3 OH259535 9.541 10.053 12.394 0.2499 -0.3141 0.4198 31477TIP3 H159536 9.601 10.000 12.447 1.5665 0.8495 0.1730 31477TIP3 H259537 9.567 10.035 12.304 0.7543 0.7411 0.3306 31478TIP3 OH259538 9.064 5.589 2.045 -0.6458 0.7040 -0.0107 31478TIP3 H159539 9.101 5.658 2.100 1.3072 -0.2997 0.0111 31478TIP3 H259540 9.114 5.594 1.964 -0.9562 -0.2372 -0.2670 31479TIP3 OH259541 3.794 7.693 10.823 -0.4427 0.3368 0.9920 31479TIP3 H159542 3.876 7.707 10.870 -0.2312 0.7570 0.5107 31479TIP3 H259543 3.726 7.717 10.887 -0.1877 0.1796 1.3273 31480TIP3 OH259544 11.021 3.921 13.623 0.3337 -0.1762 0.1160 31480TIP3 H159545 11.057 3.988 13.565 0.7739 0.8799 1.5734 31480TIP3 H259546 10.985 3.855 13.563 1.8622 0.2623 -1.3674 31481TIP3 OH259547 2.776 4.572 11.057 0.5127 0.2739 0.4008 31481TIP3 H159548 2.842 4.640 11.071 1.5328 -0.6870 0.3333 31481TIP3 H259549 2.810 4.496 11.103 1.3369 -1.3908 -2.6964 31482TIP3 OH259550 4.882 6.725 0.181 -1.0301 -0.4945 -0.0924 31482TIP3 H159551 4.946 6.654 0.187 -0.1535 0.2492 -0.5160 31482TIP3 H259552 4.861 6.747 0.271 -1.4617 -1.4199 0.0435 31483TIP3 OH259553 9.592 9.030 4.281 -0.0510 0.1857 -0.2210 31483TIP3 H159554 9.568 9.121 4.266 -1.6663 -0.3990 -1.5330 31483TIP3 H259555 9.589 9.020 4.376 0.3648 1.5325 -0.0463 31484TIP3 OH259556 6.998 7.659 3.157 -0.6455 -0.3390 0.1176 31484TIP3 H159557 7.052 7.699 3.089 -1.4138 1.9736 0.7395 31484TIP3 H259558 7.033 7.694 3.239 -1.5935 -0.6879 0.6902 31485TIP3 OH259559 1.862 11.103 12.566 0.5125 -0.0045 0.1083 31485TIP3 H159560 1.850 11.194 12.593 -2.0912 0.4373 -2.0570 31485TIP3 H259561 1.813 11.052 12.630 -0.5273 0.4588 -0.2814 31486TIP3 OH259562 0.427 1.655 14.176 -0.2277 0.1613 -0.0516 31486TIP3 H159563 0.460 1.592 0.008 -2.9722 -1.7166 -0.3169 31486TIP3 H259564 0.479 1.636 14.098 1.0017 0.3258 0.6809 31487TIP3 OH259565 0.200 2.390 12.263 0.3579 0.1011 -0.1915 31487TIP3 H159566 0.127 2.348 12.307 0.6096 -0.0150 0.1191 31487TIP3 H259567 0.208 2.344 12.180 0.7328 -0.5821 0.2088 31488TIP3 OH259568 3.044 4.702 2.524 -0.1152 0.0920 0.3606 31488TIP3 H159569 3.025 4.621 2.476 -0.5937 0.9645 -0.9570 31488TIP3 H259570 2.958 4.738 2.546 0.0754 0.8520 -0.1105 31489TIP3 OH259571 0.438 1.744 1.854 -0.2644 -0.4066 0.1336 31489TIP3 H159572 0.404 1.818 1.904 -0.3390 -0.0891 -0.3807 31489TIP3 H259573 0.523 1.725 1.893 -1.6573 -2.2398 2.5070 31490TIP3 OH259574 2.339 3.280 9.002 -0.0046 -0.1365 -0.0606 31490TIP3 H159575 2.332 3.313 9.092 2.0181 1.1486 -0.3039 31490TIP3 H259576 2.301 3.192 9.006 0.6865 -0.4029 2.2159 31491TIP3 OH259577 10.635 1.177 2.966 0.3261 0.4965 0.2061 31491TIP3 H159578 10.625 1.104 2.905 -1.4884 0.0567 0.9659 31491TIP3 H259579 10.614 1.255 2.915 1.2897 0.4037 -0.3522 31492TIP3 OH259580 6.178 11.385 5.388 0.0097 -0.4526 0.4431 31492TIP3 H159581 6.082 11.387 5.397 0.0111 -0.6603 0.5140 31492TIP3 H259582 6.204 11.305 5.434 0.1532 -0.7705 -0.1761 31493TIP3 OH259583 6.035 11.686 9.905 0.6173 0.4965 0.0603 31493TIP3 H159584 6.019 11.780 9.899 1.6998 0.7984 1.4238 31493TIP3 H259585 6.087 11.666 9.828 -0.2602 0.8500 -0.6459 31494TIP3 OH259586 1.824 1.301 2.408 0.1060 -0.1076 0.2423 31494TIP3 H159587 1.772 1.367 2.455 1.0581 -0.3516 1.7232 31494TIP3 H259588 1.904 1.347 2.382 0.1611 -0.3222 0.0271 31495TIP3 OH259589 5.555 12.086 11.592 0.3939 0.4359 0.2744 31495TIP3 H159590 5.570 12.006 11.642 -0.9578 -0.4647 -0.7083 31495TIP3 H259591 5.495 12.061 11.522 2.6447 1.5131 -2.2081 31496TIP3 OH259592 1.156 8.277 0.111 -0.7045 0.2010 -0.0262 31496TIP3 H159593 1.241 8.320 0.098 -0.2162 -0.9750 -0.9496 31496TIP3 H259594 1.179 8.186 0.133 -1.6815 0.5181 2.6422 31497TIP3 OH259595 10.679 8.766 3.603 -0.2665 1.0770 -0.4170 31497TIP3 H159596 10.635 8.851 3.593 2.5624 2.7618 0.0604 31497TIP3 H259597 10.745 8.782 3.671 -0.4420 -1.9178 0.6040 31498TIP3 OH259598 11.548 5.301 5.152 -0.2711 0.6063 -0.1604 31498TIP3 H159599 11.470 5.245 5.149 0.2132 -0.2121 1.3385 31498TIP3 H259600 11.516 5.386 5.182 -0.6106 0.3045 0.3414 31499TIP3 OH259601 10.066 0.667 3.856 0.3178 0.2891 -0.4477 31499TIP3 H159602 10.053 0.757 3.826 0.2766 0.5337 0.2661 31499TIP3 H259603 10.024 0.613 3.789 0.8635 0.7648 -1.1840 31500TIP3 OH259604 3.948 10.250 10.361 0.1643 -0.1175 0.3710 31500TIP3 H159605 3.962 10.157 10.341 1.3898 0.6522 -2.9063 31500TIP3 H259606 4.029 10.278 10.403 0.4488 -0.1908 -0.1216 31501TIP3 OH259607 2.240 10.024 11.506 -0.4782 -0.6500 -0.0570 31501TIP3 H159608 2.330 10.031 11.537 -0.6126 1.5624 -0.0094 31501TIP3 H259609 2.217 9.932 11.519 1.7785 -1.2887 -0.1604 31502TIP3 OH259610 11.651 3.777 1.944 -0.2809 0.3668 0.4403 31502TIP3 H159611 11.569 3.728 1.934 0.3502 -0.7750 0.7381 31502TIP3 H259612 11.669 3.775 2.038 -0.5032 1.6438 0.5381 31503TIP3 OH259613 2.787 11.058 3.377 0.1316 0.1852 0.1926 31503TIP3 H159614 2.817 11.121 3.311 -1.2542 2.2684 1.4220 31503TIP3 H259615 2.838 10.979 3.359 2.7748 1.9487 -0.7848 31504TIP3 OH259616 6.132 8.081 10.857 0.4688 0.3987 -0.9141 31504TIP3 H159617 6.153 8.170 10.884 0.1382 0.5738 -1.2204 31504TIP3 H259618 6.047 8.063 10.896 1.4447 -0.5558 0.8892 31505TIP3 OH259619 8.605 7.883 10.613 0.1151 -0.1575 -0.4388 31505TIP3 H159620 8.608 7.796 10.574 -0.1506 -0.8536 1.0495 31505TIP3 H259621 8.521 7.919 10.585 -0.5048 -1.0303 0.2668 31506TIP3 OH259622 8.669 9.695 12.600 -0.5410 -0.4386 0.1841 31506TIP3 H159623 8.754 9.666 12.567 -0.7050 -0.9351 0.1857 31506TIP3 H259624 8.669 9.790 12.588 -0.2268 -0.5073 -0.3679 31507TIP3 OH259625 6.192 0.521 3.633 -0.0721 -0.2851 -0.4267 31507TIP3 H159626 6.191 0.472 3.715 -0.9522 -0.9949 -0.8438 31507TIP3 H259627 6.101 0.546 3.618 -0.0722 -0.8689 -1.5744 31508TIP3 OH259628 0.992 10.274 4.780 0.4352 -0.4163 -0.0845 31508TIP3 H159629 0.933 10.330 4.831 -0.5737 -1.9055 0.4393 31508TIP3 H259630 0.976 10.299 4.689 -2.1686 -1.7900 -0.0853 31509TIP3 OH259631 9.137 4.653 4.026 -0.0179 -0.8485 0.0206 31509TIP3 H159632 9.094 4.738 4.017 0.6101 -0.3195 1.6220 31509TIP3 H259633 9.177 4.637 3.941 -1.3778 -0.2469 -0.7602 31510TIP3 OH259634 7.475 10.257 0.464 -0.5338 -0.5009 0.3905 31510TIP3 H159635 7.462 10.238 0.557 -2.1043 -0.4019 0.2208 31510TIP3 H259636 7.532 10.187 0.433 1.5151 0.4290 1.7654 31511TIP3 OH259637 11.094 0.268 0.456 -0.0660 0.0138 -0.2718 31511TIP3 H159638 11.115 0.240 0.367 0.6010 -3.7438 0.8834 31511TIP3 H259639 11.041 0.197 0.491 -0.7938 1.6486 2.1948 31512TIP3 OH259640 3.812 11.061 14.192 -0.1439 -0.0353 -0.2124 31512TIP3 H159641 3.887 11.023 0.005 -0.3375 -0.3967 -0.1945 31512TIP3 H259642 3.802 11.008 14.113 1.2952 1.6587 -1.6182 31513TIP3 OH259643 3.400 12.065 11.563 0.6673 0.2975 0.5763 31513TIP3 H159644 3.461 12.120 11.512 0.0456 -1.7220 -2.5734 31513TIP3 H259645 3.313 12.093 11.535 0.3296 -1.6252 -0.4829 31514TIP3 OH259646 9.482 7.057 10.088 -0.2142 0.2469 0.3313 31514TIP3 H159647 9.413 7.123 10.098 0.2399 0.7878 -0.0074 31514TIP3 H259648 9.493 7.020 10.175 -0.0719 1.0374 0.6551 31515TIP3 OH259649 3.862 6.542 0.469 -0.3380 -0.2798 0.0924 31515TIP3 H159650 3.794 6.561 0.404 -0.0940 -1.8957 -0.6744 31515TIP3 H259651 3.845 6.452 0.496 2.1601 -1.1477 -0.9874 31516TIP3 OH259652 10.971 12.101 13.747 -0.4009 0.4568 -0.0978 31516TIP3 H159653 10.928 12.067 13.669 0.4159 1.7200 -1.1456 31516TIP3 H259654 10.901 12.111 13.811 -1.8143 2.8071 -1.8504 31517TIP3 OH259655 0.044 0.151 10.258 -0.4509 0.4204 0.6395 31517TIP3 H159656 0.079 0.106 10.181 1.8612 -0.2017 1.9596 31517TIP3 H259657 12.257 0.226 10.222 1.0691 0.5109 -1.3818 31518TIP3 OH259658 0.841 12.045 10.347 0.0358 -0.1346 0.2684 31518TIP3 H159659 0.836 11.958 10.308 -1.9680 0.0558 -0.0111 31518TIP3 H259660 0.898 12.035 10.423 1.9481 -1.0838 -1.2229 31519TIP3 OH259661 8.865 5.388 10.331 -0.0164 -0.0699 0.2410 31519TIP3 H159662 8.926 5.329 10.376 -0.1372 -0.6094 -0.2991 31519TIP3 H259663 8.865 5.358 10.240 0.8119 1.4975 -0.3088 31520TIP3 OH259664 1.108 0.526 13.433 0.2399 0.0864 0.2755 31520TIP3 H159665 1.114 0.484 13.519 -1.5367 2.2876 1.5597 31520TIP3 H259666 1.073 0.458 13.375 -0.0402 -0.9703 1.6453 31521TIP3 OH259667 7.757 2.546 2.557 0.0847 0.9176 -0.5693 31521TIP3 H159668 7.782 2.561 2.649 3.0940 1.2847 -1.3601 31521TIP3 H259669 7.775 2.453 2.543 -0.8039 0.7539 -0.7315 31522TIP3 OH259670 5.787 6.913 2.701 -0.7863 0.1311 -0.1345 31522TIP3 H159671 5.762 6.914 2.608 0.2180 0.2618 -0.4165 31522TIP3 H259672 5.796 7.006 2.724 -0.7207 0.0914 -0.0011 31523TIP3 OH259673 11.213 0.156 1.151 -0.2697 -0.4261 0.5082 31523TIP3 H159674 11.206 0.249 1.130 -1.0112 -0.4795 0.4990 31523TIP3 H259675 11.122 0.128 1.165 -0.1980 -1.4868 -0.9378 31524TIP3 OH259676 1.321 12.005 11.867 -0.2393 0.3252 0.5073 31524TIP3 H159677 1.276 12.049 11.940 -0.8500 0.6511 -0.0555 31524TIP3 H259678 1.292 11.914 11.873 -1.1416 0.5700 0.0370 31525TIP3 OH259679 9.247 8.178 2.475 0.0469 -0.1694 -0.2911 31525TIP3 H159680 9.194 8.237 2.529 -0.8586 0.2079 -1.5433 31525TIP3 H259681 9.334 8.181 2.515 -0.6174 -0.0368 1.2293 31526TIP3 OH259682 4.537 1.441 10.076 0.5366 -0.1241 -0.2990 31526TIP3 H159683 4.557 1.359 10.032 0.7282 -0.8182 1.0338 31526TIP3 H259684 4.572 1.509 10.018 -0.4993 -0.8996 -1.9044 31527TIP3 OH259685 7.342 2.597 4.355 0.0514 -0.5045 0.1101 31527TIP3 H159686 7.340 2.633 4.267 1.5319 1.5982 0.8646 31527TIP3 H259687 7.300 2.663 4.410 0.6199 -1.0254 1.2235 31528TIP3 OH259688 6.261 7.942 1.648 -0.4243 -0.5616 0.2997 31528TIP3 H159689 6.171 7.917 1.666 -0.9247 0.3358 -0.8121 31528TIP3 H259690 6.274 8.024 1.695 -0.2150 -0.6416 0.3847 31529TIP3 OH259691 5.955 11.467 2.973 -0.0372 0.4548 -0.1196 31529TIP3 H159692 5.977 11.529 2.904 0.4780 0.0174 -0.3478 31529TIP3 H259693 5.997 11.385 2.947 1.5799 0.6978 1.5286 31530TIP3 OH259694 4.594 11.563 3.275 0.3530 0.4045 0.1524 31530TIP3 H159695 4.522 11.534 3.218 -0.4283 -1.5161 1.9956 31530TIP3 H259696 4.662 11.496 3.264 1.9090 2.1298 -1.4668 31531TIP3 OH259697 6.235 1.436 12.664 0.0603 0.3722 -0.1003 31531TIP3 H159698 6.211 1.466 12.576 -0.6080 0.4775 0.1112 31531TIP3 H259699 6.257 1.517 12.711 -1.9071 0.6046 0.5194 31532TIP3 OH259700 4.963 4.652 4.973 -0.4767 0.8239 0.0468 31532TIP3 H159701 5.045 4.675 5.017 -0.6811 0.1900 0.7702 31532TIP3 H259702 4.898 4.648 5.043 -0.4715 -1.9375 0.0098 31533TIP3 OH259703 1.792 8.021 13.236 -0.0396 0.0167 0.1898 31533TIP3 H159704 1.706 8.019 13.194 0.1409 -0.0569 -0.1795 31533TIP3 H259705 1.796 7.938 13.284 0.2304 -0.4566 -0.6220 31534TIP3 OH259706 1.403 10.069 0.440 0.1221 0.0592 0.0081 31534TIP3 H159707 1.368 10.039 0.524 -0.2817 -0.7691 -0.4289 31534TIP3 H259708 1.426 10.160 0.454 -0.6374 0.1442 0.8095 31535TIP3 OH259709 5.003 2.361 0.269 -0.8295 -1.1497 0.0651 31535TIP3 H159710 4.945 2.389 0.197 0.8118 1.9045 -0.2444 31535TIP3 H259711 4.963 2.397 0.348 0.6689 1.2974 -0.1907 31536TIP3 OH259712 1.300 3.936 2.214 -0.8193 0.6616 -0.0042 31536TIP3 H159713 1.228 3.931 2.277 -1.8057 0.0658 -1.1495 31536TIP3 H259714 1.329 4.027 2.218 0.8200 0.1710 3.0894 31537TIP3 OH259715 10.223 7.884 13.861 0.1566 0.0791 -0.3256 31537TIP3 H159716 10.270 7.861 13.781 0.1781 -2.1189 0.2683 31537TIP3 H259717 10.180 7.803 13.889 0.5459 0.6278 2.1490 31538TIP3 OH259718 0.107 8.396 0.389 -0.1451 -0.8001 0.4829 31538TIP3 H159719 0.116 8.381 0.484 3.2006 1.2478 0.6542 31538TIP3 H259720 0.176 8.343 0.350 -0.8922 -0.9034 -0.7359 31539TIP3 OH259721 6.560 2.395 12.494 -0.1506 0.0711 -0.5188 31539TIP3 H159722 6.529 2.444 12.419 0.2093 -0.0967 -0.7826 31539TIP3 H259723 6.579 2.461 12.561 1.3494 0.4168 -1.2315 31540TIP3 OH259724 10.856 5.225 1.862 -0.6884 0.2437 0.0307 31540TIP3 H159725 10.843 5.288 1.933 -0.1853 0.2907 0.0866 31540TIP3 H259726 10.794 5.154 1.881 -0.4553 0.1875 0.6035 31541TIP3 OH259727 1.427 6.937 0.680 0.1026 -0.2587 0.6600 31541TIP3 H159728 1.493 6.922 0.747 0.5730 -0.7139 0.1127 31541TIP3 H259729 1.375 7.010 0.712 -0.2308 -1.0308 1.9223 31542TIP3 OH259730 2.261 10.440 2.248 0.2165 0.2478 0.7810 31542TIP3 H159731 2.280 10.510 2.310 0.8292 -1.1195 2.2131 31542TIP3 H259732 2.267 10.360 2.300 -0.0647 -0.9075 -0.8844 31543TIP3 OH259733 0.030 0.511 9.646 -0.0032 0.1874 -0.4730 31543TIP3 H159734 0.047 0.599 9.614 -0.3790 0.4832 0.1199 31543TIP3 H259735 12.219 0.479 9.593 -0.3813 0.5368 -0.1788 31544TIP3 OH259736 11.604 6.247 0.410 0.4495 0.6433 -0.0338 31544TIP3 H159737 11.531 6.296 0.447 -0.1672 -0.2301 -0.0716 31544TIP3 H259738 11.606 6.165 0.459 1.0146 0.3975 -0.4532 31545TIP3 OH259739 5.920 8.580 13.440 -0.1925 -0.6902 -0.1024 31545TIP3 H159740 5.880 8.659 13.477 -0.5895 -1.5232 1.3067 31545TIP3 H259741 5.870 8.563 13.361 0.2097 0.7209 -0.7063 31546TIP3 OH259742 4.645 9.128 10.937 -0.1510 -0.0134 -0.2856 31546TIP3 H159743 4.587 9.121 10.862 -0.0898 -0.4857 -0.2981 31546TIP3 H259744 4.721 9.177 10.905 -0.1711 -0.1248 -0.5035 31547TIP3 OH259745 9.420 5.613 0.823 -0.4156 0.0620 -0.2137 31547TIP3 H159746 9.405 5.695 0.870 0.2098 -0.4936 0.9929 31547TIP3 H259747 9.503 5.627 0.776 -1.7023 1.0998 -2.3119 31548TIP3 OH259748 10.022 10.848 9.903 0.0656 -0.2719 0.0886 31548TIP3 H159749 9.983 10.917 9.849 1.2360 0.6514 0.3752 31548TIP3 H259750 10.041 10.777 9.842 0.0795 0.1959 -0.4566 31549TIP3 OH259751 4.045 6.626 11.265 -0.7283 0.1254 -0.1957 31549TIP3 H159752 3.985 6.686 11.220 1.4400 0.9014 -2.2574 31549TIP3 H259753 4.048 6.548 11.210 0.1596 0.1149 -0.1504 31550TIP3 OH259754 3.179 11.636 9.844 0.2304 -0.0605 0.3676 31550TIP3 H159755 3.237 11.597 9.779 1.5646 2.2924 0.0220 31550TIP3 H259756 3.224 11.621 9.927 1.1866 1.3508 0.1475 31551TIP3 OH259757 12.092 2.639 0.774 0.1739 -0.4347 -0.3133 31551TIP3 H159758 12.090 2.671 0.684 0.9092 2.4439 0.5861 31551TIP3 H259759 12.181 2.605 0.785 -0.2064 -1.6974 -0.8908 31552TIP3 OH259760 0.639 7.632 13.189 0.0477 0.2840 -0.0113 31552TIP3 H159761 0.639 7.543 13.154 -0.2284 0.0607 0.5402 31552TIP3 H259762 0.619 7.687 13.114 -1.7285 -0.2753 -0.0015 31553TIP3 OH259763 1.687 2.572 0.715 -0.5150 -0.2455 -0.9336 31553TIP3 H159764 1.702 2.486 0.676 0.6107 0.5666 -2.4246 31553TIP3 H259765 1.644 2.623 0.646 -1.4261 0.3128 0.0207 31554TIP3 OH259766 2.353 10.779 11.393 0.5316 -0.1041 0.2109 31554TIP3 H159767 2.379 10.826 11.314 -1.1844 0.1994 -0.2108 31554TIP3 H259768 2.340 10.689 11.364 2.5064 -0.6041 0.7418 31555TIP3 OH259769 4.516 6.371 2.620 0.0384 0.2244 0.1733 31555TIP3 H159770 4.472 6.448 2.583 -0.0275 -0.2369 -0.7051 31555TIP3 H259771 4.523 6.310 2.548 -0.3477 -0.8051 0.9849 31556TIP3 OH259772 11.816 11.539 4.863 -0.4260 -0.0020 -0.3342 31556TIP3 H159773 11.786 11.519 4.952 -0.4216 1.8022 0.1084 31556TIP3 H259774 11.838 11.632 4.865 2.5578 -0.5604 -1.3842 31557TIP3 OH259775 11.881 2.815 12.716 -0.7429 -0.2026 -0.3305 31557TIP3 H159776 11.971 2.800 12.686 -0.0036 1.3900 0.9331 31557TIP3 H259777 11.840 2.864 12.645 0.7165 2.7298 0.6515 31558TIP3 OH259778 11.107 1.597 1.671 0.5140 0.0403 -0.0693 31558TIP3 H159779 11.093 1.690 1.653 -0.9399 0.1680 1.4767 31558TIP3 H259780 11.021 1.557 1.659 0.5616 -0.6579 1.6259 31559TIP3 OH259781 1.622 7.342 1.193 -1.1870 -0.3708 0.0412 31559TIP3 H159782 1.678 7.419 1.184 -4.0190 2.1273 1.8452 31559TIP3 H259783 1.682 7.268 1.193 1.8108 1.8855 -0.6095 31560TIP3 OH259784 11.061 2.680 2.465 0.1592 -0.0489 -0.0513 31560TIP3 H159785 11.007 2.737 2.410 -0.7384 1.2869 2.0836 31560TIP3 H259786 11.129 2.648 2.406 -1.7305 -0.1577 -2.3644 31561TIP3 OH259787 8.435 11.900 2.022 -0.0786 -0.0030 0.1695 31561TIP3 H159788 8.461 11.847 1.947 -0.0372 0.7226 -0.3368 31561TIP3 H259789 8.511 11.956 2.039 -0.4207 0.4557 0.1955 31562TIP3 OH259790 2.687 3.324 2.174 0.6471 0.1324 0.2915 31562TIP3 H159791 2.737 3.393 2.216 -0.0487 -0.6124 2.4692 31562TIP3 H259792 2.607 3.367 2.144 0.1753 0.2902 1.7203 31563TIP3 OH259793 2.277 10.523 3.361 0.1377 -0.4517 -0.1401 31563TIP3 H159794 2.213 10.456 3.335 0.0694 -0.1578 -0.7544 31563TIP3 H259795 2.335 10.531 3.285 2.1249 -2.1034 1.1053 31564TIP3 OH259796 11.508 5.194 10.939 -0.0153 0.1267 -0.5303 31564TIP3 H159797 11.499 5.241 10.856 -0.8184 0.8654 -0.0422 31564TIP3 H259798 11.421 5.197 10.978 0.0277 -1.3688 -0.2497 31565TIP3 OH259799 9.490 10.138 5.604 0.5434 -0.5071 0.1465 31565TIP3 H159800 9.469 10.077 5.532 -2.1006 0.0359 0.3603 31565TIP3 H259801 9.445 10.101 5.680 1.3686 0.1825 0.9900 31566TIP3 OH259802 0.313 1.679 1.232 0.2391 0.4133 0.5859 31566TIP3 H159803 0.253 1.703 1.303 -1.4064 -2.7063 0.4532 31566TIP3 H259804 0.298 1.745 1.164 -2.3217 0.3658 1.0000 31567TIP3 OH259805 0.147 11.801 3.751 -0.1099 0.3531 0.0955 31567TIP3 H159806 0.122 11.768 3.837 -1.6388 0.6920 -0.1891 31567TIP3 H259807 0.219 11.743 3.723 -0.5764 -0.6803 0.9743 31568TIP3 OH259808 8.471 11.594 11.584 0.7028 -0.1513 0.0363 31568TIP3 H159809 8.559 11.593 11.622 0.0535 0.7608 1.7007 31568TIP3 H259810 8.442 11.685 11.592 -0.0049 -0.1996 -1.4983 31569TIP3 OH259811 3.855 1.755 11.799 -0.2828 -0.5055 0.5429 31569TIP3 H159812 3.841 1.660 11.803 1.7139 -0.8489 0.3362 31569TIP3 H259813 3.947 1.766 11.820 -0.2961 1.3366 -0.2269 31570TIP3 OH259814 10.257 2.549 5.029 -0.0145 -0.6350 -0.2726 31570TIP3 H159815 10.313 2.505 5.093 -0.4878 2.0163 2.1395 31570TIP3 H259816 10.303 2.630 5.009 -1.7828 0.4431 -0.1686 31571TIP3 OH259817 8.181 0.477 3.682 0.0493 0.2290 -0.3221 31571TIP3 H159818 8.133 0.518 3.610 0.9318 -0.7374 -1.5180 31571TIP3 H259819 8.224 0.550 3.726 -2.6882 1.1551 0.9964 31572TIP3 OH259820 9.770 10.657 2.071 -0.3172 -0.1434 -0.1241 31572TIP3 H159821 9.761 10.752 2.062 -0.9429 -0.2008 -0.1789 31572TIP3 H259822 9.770 10.625 1.981 -4.1852 -0.5116 -0.1780 31573TIP3 OH259823 1.704 0.006 13.156 0.1076 -0.5055 -0.6595 31573TIP3 H159824 1.661 0.037 13.076 -1.5873 -1.7787 -0.2848 31573TIP3 H259825 1.789 12.234 13.126 0.7788 1.7291 -1.4610 31574TIP3 OH259826 8.251 11.384 11.763 -0.4164 -0.2145 -0.2689 31574TIP3 H159827 8.174 11.334 11.735 0.8453 -2.8776 0.6687 31574TIP3 H259828 8.287 11.420 11.681 -3.9150 3.3969 -0.5416 31575TIP3 OH259829 10.939 6.349 10.455 0.2476 0.2065 -0.4113 31575TIP3 H159830 10.928 6.332 10.548 -0.6964 -0.0350 -0.5527 31575TIP3 H259831 10.933 6.263 10.414 -3.7213 0.5815 -1.0578 31576TIP3 OH259832 11.690 8.006 12.207 0.4456 -0.0261 -0.2724 31576TIP3 H159833 11.612 7.971 12.163 1.0311 -1.7602 -0.0042 31576TIP3 H259834 11.737 8.052 12.138 0.8417 -1.8416 -1.2881 31577TIP3 OH259835 10.247 7.343 3.048 0.2418 -0.3123 0.2321 31577TIP3 H159836 10.169 7.393 3.072 0.8087 1.5874 -1.6213 31577TIP3 H259837 10.277 7.306 3.131 0.0078 2.8026 1.8793 31578TIP3 OH259838 12.032 8.208 0.882 -0.1189 -0.1812 0.5674 31578TIP3 H159839 11.942 8.239 0.868 -0.0219 0.3827 1.1446 31578TIP3 H259840 12.049 8.152 0.808 -0.3175 1.1339 -0.5180 31579TIP3 OH259841 8.848 2.841 13.239 0.3131 -0.0889 -0.3147 31579TIP3 H159842 8.868 2.908 13.174 -2.4415 0.6614 -0.5454 31579TIP3 H259843 8.758 2.814 13.219 -0.3984 -0.3682 2.6892 31580TIP3 OH259844 4.586 12.174 1.010 -0.2225 0.8146 0.5044 31580TIP3 H159845 4.568 12.223 1.090 -0.9702 -1.3317 1.7067 31580TIP3 H259846 4.505 12.180 0.960 -0.3320 0.7596 0.6731 31581TIP3 OH259847 0.380 11.012 10.498 0.6016 -0.1873 0.2788 31581TIP3 H159848 0.330 11.091 10.519 0.6796 0.0616 -0.4407 31581TIP3 H259849 0.388 10.966 10.581 0.5045 0.5359 0.7003 31582TIP3 OH259850 2.127 11.319 10.757 0.1987 -0.2513 0.3164 31582TIP3 H159851 2.206 11.373 10.767 -0.0474 0.3395 -0.7840 31582TIP3 H259852 2.143 11.267 10.679 -0.4485 -0.2186 0.1551 31583TIP3 OH259853 6.529 3.261 11.329 0.3710 0.8064 -0.2439 31583TIP3 H159854 6.568 3.177 11.352 -1.5913 0.0354 0.4590 31583TIP3 H259855 6.483 3.288 11.408 0.4903 2.2843 -0.6523 31584TIP3 OH259856 1.945 9.502 0.886 0.5487 -0.2272 -0.5065 31584TIP3 H159857 1.903 9.523 0.802 0.2170 1.3118 0.0062 31584TIP3 H259858 1.876 9.461 0.937 -0.2068 1.6607 0.0835 31585TIP3 OH259859 7.877 5.202 13.671 0.4495 0.6109 0.9608 31585TIP3 H159860 7.894 5.180 13.580 2.1454 -0.8664 1.5718 31585TIP3 H259861 7.786 5.232 13.672 0.4249 0.7816 -1.2072 31586TIP3 OH259862 10.915 7.833 10.666 -0.5077 0.7013 0.4776 31586TIP3 H159863 10.851 7.904 10.661 0.0458 1.1279 -1.3064 31586TIP3 H259864 10.995 7.874 10.697 -0.7578 0.3905 1.5879 31587TIP3 OH259865 4.101 11.959 13.337 -0.1772 0.6832 -0.0693 31587TIP3 H159866 4.071 11.873 13.308 -1.0626 1.2643 -0.9193 31587TIP3 H259867 4.066 11.967 13.426 -0.3034 0.2811 -0.0772 31588TIP3 OH259868 10.081 10.010 3.954 0.1937 0.6694 -0.1066 31588TIP3 H159869 10.105 10.025 3.863 0.0845 -0.2435 -0.2972 31588TIP3 H259870 10.005 10.066 3.969 -1.5146 -1.1464 -1.4114 31589TIP3 OH259871 0.493 5.818 9.729 -0.2782 -0.1769 -0.5910 31589TIP3 H159872 0.541 5.815 9.812 -0.9441 -0.5213 -0.1997 31589TIP3 H259873 0.442 5.899 9.734 1.1578 0.8302 -1.5431 31590TIP3 OH259874 2.167 7.322 12.894 -0.6081 -0.6123 0.3679 31590TIP3 H159875 2.109 7.255 12.930 0.1943 0.3143 3.6871 31590TIP3 H259876 2.226 7.345 12.966 1.3149 1.3014 -1.6548 31591TIP3 OH259877 12.003 2.581 13.162 0.2752 -0.0761 -0.3131 31591TIP3 H159878 11.986 2.618 13.075 3.1992 0.8803 -0.6027 31591TIP3 H259879 12.041 2.653 13.212 -0.9023 -0.7456 1.6651 31592TIP3 OH259880 2.232 5.719 0.525 0.3179 0.0374 0.2023 31592TIP3 H159881 2.182 5.737 0.445 1.3241 -0.5237 -0.5781 31592TIP3 H259882 2.256 5.627 0.518 -0.4488 -0.3061 1.6724 31593TIP3 OH259883 0.962 4.618 11.076 -0.5882 -0.5721 0.1542 31593TIP3 H159884 0.992 4.555 11.011 1.2173 -0.4916 0.8223 31593TIP3 H259885 1.037 4.678 11.088 -1.1425 -0.1191 1.6985 31594TIP3 OH259886 6.200 11.854 2.135 -0.4348 -0.5207 -0.7233 31594TIP3 H159887 6.118 11.835 2.090 -1.2187 0.2322 0.3176 31594TIP3 H259888 6.226 11.771 2.175 -0.8738 -0.6890 -0.7871 31595TIP3 OH259889 10.413 11.556 2.037 -0.0309 0.4368 0.1946 31595TIP3 H159890 10.429 11.536 2.129 0.0432 -0.5385 -0.0184 31595TIP3 H259891 10.446 11.480 1.990 -1.2491 0.3499 -0.5568 31596TIP3 OH259892 4.398 4.965 14.189 -0.2843 -0.2012 0.1851 31596TIP3 H159893 4.339 4.890 14.199 -1.3187 0.5382 -0.1538 31596TIP3 H259894 4.349 5.027 14.134 -0.0729 1.3372 1.6427 31597TIP3 OH259895 7.343 11.543 3.788 -0.1050 0.6872 -0.4111 31597TIP3 H159896 7.348 11.636 3.764 0.1395 0.3094 -1.9258 31597TIP3 H259897 7.428 11.523 3.826 0.0880 0.9285 -0.7098 31598TIP3 OH259898 4.728 11.847 11.161 0.4116 1.2763 -0.0779 31598TIP3 H159899 4.647 11.890 11.190 -1.0890 -1.0060 -0.5933 31598TIP3 H259900 4.709 11.820 11.071 0.6484 -1.6825 0.6755 31599TIP3 OH259901 7.568 8.805 10.410 -0.1373 -0.4909 0.2989 31599TIP3 H159902 7.592 8.715 10.389 -2.8638 -0.8761 -1.6968 31599TIP3 H259903 7.521 8.799 10.493 -0.1902 -0.8728 0.2404 31600TIP3 OH259904 2.634 3.738 4.283 0.0421 0.0646 -0.0368 31600TIP3 H159905 2.684 3.818 4.299 0.4520 -0.2185 0.1052 31600TIP3 H259906 2.613 3.742 4.189 -1.7921 1.3889 0.3569 31601TIP3 OH259907 9.738 8.716 2.754 0.5722 -0.4514 -0.1108 31601TIP3 H159908 9.652 8.734 2.717 0.6027 -2.6600 -1.4727 31601TIP3 H259909 9.769 8.800 2.787 -2.5369 0.2289 1.4427 31602TIP3 OH259910 4.428 1.719 0.338 -0.0900 0.4742 0.0808 31602TIP3 H159911 4.401 1.657 0.270 0.7949 -0.5723 0.6564 31602TIP3 H259912 4.460 1.664 0.409 3.7673 1.5220 -0.5954 31603TIP3 OH259913 7.031 10.556 8.867 0.3507 -0.7430 -0.1488 31603TIP3 H159914 6.980 10.607 8.804 -0.1826 0.4430 1.1811 31603TIP3 H259915 6.978 10.477 8.881 0.1276 -0.6890 -0.6553 31604TIP3 OH259916 10.576 0.300 1.745 -0.1490 0.1217 0.6780 31604TIP3 H159917 10.549 0.390 1.728 0.2398 -0.0823 -1.2280 31604TIP3 H259918 10.509 0.265 1.804 -0.9509 1.2829 0.4848 31605TIP3 OH259919 8.039 2.635 9.541 0.0310 0.5997 0.2146 31605TIP3 H159920 7.972 2.583 9.586 -1.4532 1.2031 -1.1926 31605TIP3 H259921 8.036 2.720 9.584 2.7906 -0.4735 2.8341 31606TIP3 OH259922 8.661 5.332 0.862 0.4337 0.5637 0.1042 31606TIP3 H159923 8.664 5.414 0.912 0.4382 -0.1229 1.2639 31606TIP3 H259924 8.569 5.306 0.864 0.1909 1.1872 -1.3916 31607TIP3 OH259925 5.992 10.461 14.136 0.2542 0.4722 0.2680 31607TIP3 H159926 6.031 10.547 14.121 2.2412 -0.2623 0.9091 31607TIP3 H259927 5.979 10.457 14.231 -1.8067 0.8274 0.0441 31608TIP3 OH259928 2.297 10.579 11.702 0.0989 0.3184 -0.1705 31608TIP3 H159929 2.349 10.649 11.740 1.0907 0.0937 -1.0734 31608TIP3 H259930 2.207 10.612 11.705 0.2452 0.6227 1.5797 31609TIP3 OH259931 3.570 3.041 11.546 -0.0658 -0.1502 0.3250 31609TIP3 H159932 3.519 3.055 11.466 1.4588 3.1906 -0.2135 31609TIP3 H259933 3.603 2.951 11.537 -1.6343 -0.6132 -1.7448 31610TIP3 OH259934 7.650 5.006 13.288 0.6044 -0.3429 -0.0351 31610TIP3 H159935 7.696 4.956 13.356 2.2834 -1.0067 -1.5509 31610TIP3 H259936 7.607 4.939 13.234 -1.5113 0.2309 0.8612 31611TIP3 OH259937 0.815 2.723 12.127 -0.2349 -0.0791 -1.0225 31611TIP3 H159938 0.743 2.673 12.165 -0.3407 0.4277 -0.5353 31611TIP3 H259939 0.812 2.807 12.173 0.8241 -0.1474 -0.8069 31612TIP3 OH259940 0.664 0.426 3.986 -0.2344 -0.1414 0.1173 31612TIP3 H159941 0.754 0.439 4.015 -0.0022 -0.1684 -0.5658 31612TIP3 H259942 0.621 0.382 4.059 0.8930 -2.2477 -0.3827 31613TIP3 OH259943 7.493 10.969 5.027 0.2845 0.3471 0.2764 31613TIP3 H159944 7.546 11.045 5.003 0.4486 0.1747 0.0914 31613TIP3 H259945 7.462 10.935 4.944 0.4320 0.0527 0.3423 31614TIP3 OH259946 9.230 1.812 10.673 0.0070 0.0224 0.2038 31614TIP3 H159947 9.258 1.746 10.737 0.8656 0.4742 0.3178 31614TIP3 H259948 9.265 1.895 10.708 0.1696 0.3222 -0.6566 31615TIP3 OH259949 0.627 3.550 4.138 -0.4503 -0.1146 0.4105 31615TIP3 H159950 0.605 3.554 4.231 1.2039 -0.6831 0.8739 31615TIP3 H259951 0.635 3.457 4.119 0.1628 0.0164 -0.0364 31616TIP3 OH259952 0.621 5.587 2.349 -0.3989 0.0703 0.3169 31616TIP3 H159953 0.537 5.606 2.392 -1.7434 -0.6372 -1.8201 31616TIP3 H259954 0.601 5.591 2.256 2.4685 1.9744 -0.3444 31617TIP3 OH259955 0.729 3.991 13.576 -0.7503 0.0013 0.2261 31617TIP3 H159956 0.728 4.008 13.670 0.7240 -1.3404 0.5416 31617TIP3 H259957 0.664 3.921 13.563 -2.3560 1.4966 -0.0990 31618TIP3 OH259958 6.812 8.990 1.924 0.5000 -0.0737 0.3509 31618TIP3 H159959 6.768 8.905 1.912 -1.8335 0.7970 2.0768 31618TIP3 H259960 6.867 8.977 2.001 -1.2257 0.3772 1.7405 31619TIP3 OH259961 4.572 7.084 12.990 -0.2645 0.5771 0.0692 31619TIP3 H159962 4.621 7.058 13.068 0.9522 0.2287 -0.7871 31619TIP3 H259963 4.611 7.034 12.919 -1.4519 0.7813 -0.7530 31620TIP3 OH259964 3.836 1.700 4.580 0.0557 -0.5527 0.7613 31620TIP3 H159965 3.922 1.729 4.550 0.4781 -1.7114 0.7902 31620TIP3 H259966 3.821 1.748 4.662 0.5807 -0.2008 0.6534 31621TIP3 OH259967 10.375 8.296 4.137 0.1430 -0.0506 -0.0567 31621TIP3 H159968 10.283 8.269 4.136 0.0445 0.2689 0.0214 31621TIP3 H259969 10.409 8.269 4.052 0.8898 -3.1804 1.1110 31622TIP3 OH259970 3.160 8.452 12.306 -0.2731 -0.1858 0.1565 31622TIP3 H159971 3.118 8.391 12.366 -1.8967 0.4513 -0.2912 31622TIP3 H259972 3.240 8.407 12.278 -2.3420 -3.0245 -1.6859 31623TIP3 OH259973 11.899 1.173 11.873 0.5780 0.0854 -0.0759 31623TIP3 H159974 11.873 1.083 11.852 1.2294 0.2213 -1.5869 31623TIP3 H259975 11.920 1.212 11.789 3.0572 0.7961 0.7923 31624TIP3 OH259976 4.134 11.310 2.077 -0.1380 0.1883 -0.2304 31624TIP3 H159977 4.172 11.392 2.109 -1.0734 0.2125 0.9123 31624TIP3 H259978 4.142 11.315 1.982 0.3229 1.3474 -0.1522 31625TIP3 OH259979 7.152 0.900 11.247 -0.4096 -0.1263 -0.2883 31625TIP3 H159980 7.161 0.838 11.320 -0.5908 -1.5771 -1.4345 31625TIP3 H259981 7.064 0.883 11.213 -0.7709 1.3561 -0.1488 31626TIP3 OH259982 8.340 8.647 12.939 -0.2554 0.2164 0.0070 31626TIP3 H159983 8.284 8.569 12.942 -2.2177 1.5649 1.8849 31626TIP3 H259984 8.341 8.679 13.030 -0.0488 2.7032 -0.7998 31627TIP3 OH259985 6.510 2.782 10.935 0.0314 -0.4033 -0.1755 31627TIP3 H159986 6.586 2.835 10.961 0.1158 -0.5360 -0.1532 31627TIP3 H259987 6.528 2.695 10.970 -0.1490 -0.4256 -0.1395 31628TIP3 OH259988 7.262 1.512 1.464 -0.1760 0.0093 -0.2250 31628TIP3 H159989 7.250 1.417 1.460 0.2643 -0.1475 1.5188 31628TIP3 H259990 7.192 1.547 1.409 0.0962 -1.3298 -1.4919 31629TIP3 OH259991 1.983 4.237 3.441 -0.2176 0.2455 -0.5734 31629TIP3 H159992 2.010 4.310 3.496 -0.9011 -0.1801 0.3638 31629TIP3 H259993 1.952 4.277 3.360 -0.4632 0.9892 -0.1194 31630TIP3 OH259994 7.980 3.257 10.147 -0.1074 -0.2065 0.0314 31630TIP3 H159995 7.901 3.253 10.094 0.0562 -0.9958 -0.1694 31630TIP3 H259996 7.953 3.301 10.228 -0.5456 0.2713 -0.3695 31631TIP3 OH259997 6.639 6.704 11.483 0.1450 0.1641 0.2727 31631TIP3 H159998 6.643 6.793 11.447 0.9171 -0.4712 -1.3422 31631TIP3 H259999 6.576 6.710 11.554 -0.0230 1.9493 0.0333 31632TIP3 OH260000 0.816 3.215 2.006 0.6779 -0.1422 -0.2346 31632TIP3 H160001 0.808 3.228 2.100 -2.3350 0.7644 -0.4868 31632TIP3 H260002 0.895 3.261 1.981 1.4341 -0.2357 1.8098 31633TIP3 OH260003 0.929 0.042 3.851 -0.3532 0.3177 -0.2101 31633TIP3 H160004 1.013 0.079 3.822 -0.6199 0.6695 -0.5344 31633TIP3 H260005 0.865 0.076 3.789 -0.8153 0.4392 0.3305 31634TIP3 OH260006 6.632 10.369 13.695 -0.1836 0.3376 0.9053 31634TIP3 H160007 6.718 10.396 13.727 0.6421 -0.0834 -0.8768 31634TIP3 H260008 6.602 10.441 13.641 0.4544 -0.7522 -0.9825 31635TIP3 OH260009 4.634 5.220 0.310 -0.6083 -0.0829 -0.4130 31635TIP3 H160010 4.545 5.235 0.276 -0.3491 2.4686 -0.2005 31635TIP3 H260011 4.689 5.218 0.232 -0.4895 1.9099 -0.4478 31636TIP3 OH260012 0.132 9.084 11.788 -0.4967 -0.3101 0.0576 31636TIP3 H160013 0.106 9.128 11.869 1.7869 0.8370 0.2552 31636TIP3 H260014 0.159 9.155 11.729 2.3576 -1.2827 0.0263 31637TIP3 OH260015 6.514 3.979 12.626 0.2433 -0.1717 0.3017 31637TIP3 H160016 6.516 3.895 12.581 0.3128 -0.0225 0.0244 31637TIP3 H260017 6.496 4.043 12.557 -0.1753 0.0024 0.5657 31638TIP3 OH260018 4.297 2.679 0.595 0.0936 0.1604 0.2270 31638TIP3 H160019 4.368 2.740 0.613 1.2958 -0.2487 -2.6096 31638TIP3 H260020 4.300 2.616 0.667 3.0727 -0.2069 -0.1074 31639TIP3 OH260021 9.637 7.196 0.275 0.7362 0.1860 -0.5636 31639TIP3 H160022 9.579 7.144 0.332 -1.2435 -1.8911 -4.1091 31639TIP3 H260023 9.602 7.285 0.281 0.1487 -0.1018 0.8394 31640TIP3 OH260024 8.450 11.417 1.227 -0.2348 0.1532 0.0253 31640TIP3 H160025 8.500 11.425 1.145 -0.0790 0.9486 0.1886 31640TIP3 H260026 8.504 11.462 1.292 -1.4133 1.5510 0.0789 31641TIP3 OH260027 11.261 1.120 11.650 -0.2134 -0.2160 -0.1408 31641TIP3 H160028 11.337 1.064 11.634 0.4117 0.6040 -0.1136 31641TIP3 H260029 11.279 1.159 11.736 -0.6513 0.0070 -0.1531 31642TIP3 OH260030 0.812 8.013 1.937 0.3231 -0.0390 -0.2060 31642TIP3 H160031 0.843 7.959 2.010 0.9982 1.1646 0.4273 31642TIP3 H260032 0.736 7.965 1.903 1.4893 -1.9114 -0.3512 31643TIP3 OH260033 5.679 0.072 2.923 0.3492 -0.2235 -0.1932 31643TIP3 H160034 5.685 12.245 2.960 1.6634 -0.5622 -1.1589 31643TIP3 H260035 5.766 0.110 2.937 -0.4305 1.2585 0.9677 31644TIP3 OH260036 11.397 2.976 11.933 0.1847 -0.2637 -0.9592 31644TIP3 H160037 11.419 2.899 11.880 1.3642 -0.8553 0.3167 31644TIP3 H260038 11.353 2.939 12.010 -1.3469 0.5625 -1.4107 31645TIP3 OH260039 5.051 1.475 9.278 -0.1026 -0.1400 -0.2418 31645TIP3 H160040 5.020 1.392 9.241 2.5216 -1.4817 0.3797 31645TIP3 H260041 5.108 1.512 9.211 -0.7768 0.8900 -0.2671 31646TIP3 OH260042 8.901 8.039 9.673 0.0825 0.6732 0.4963 31646TIP3 H160043 8.946 7.961 9.641 1.6210 1.2068 1.2700 31646TIP3 H260044 8.834 8.006 9.733 -2.0497 -0.2760 -2.1409 31647TIP3 OH260045 11.636 1.245 11.913 0.1028 0.2508 -0.2651 31647TIP3 H160046 11.730 1.231 11.906 0.2646 0.8831 0.5018 31647TIP3 H260047 11.624 1.288 11.998 -0.7815 0.9501 -0.7226 31648TIP3 OH260048 1.592 7.953 4.640 0.7632 -0.1757 -0.3781 31648TIP3 H160049 1.650 7.884 4.671 -0.9464 -1.2431 0.5122 31648TIP3 H260050 1.651 8.015 4.596 2.2200 -2.8277 -2.4486 31649TIP3 OH260051 2.172 8.691 13.522 0.0269 -0.0794 -0.6762 31649TIP3 H160052 2.148 8.783 13.532 0.8787 0.0886 -0.0759 31649TIP3 H260053 2.090 8.643 13.534 -0.4367 0.5971 -1.0643 31650TIP3 OH260054 5.657 9.995 13.509 1.0355 0.8022 0.3443 31650TIP3 H160055 5.695 10.033 13.588 2.1930 0.4945 -0.0476 31650TIP3 H260056 5.701 9.911 13.499 -0.2698 0.1055 0.2508 31651TIP3 OH260057 0.103 6.824 5.422 0.0503 -0.2673 -0.2800 31651TIP3 H160058 0.022 6.869 5.400 -0.7921 -1.4825 0.2428 31651TIP3 H260059 0.108 6.829 5.517 1.3699 1.0694 -0.3841 31652TIP3 OH260060 8.600 9.470 11.009 -0.2961 -0.6044 -0.5231 31652TIP3 H160061 8.513 9.503 11.033 -0.1664 -0.0568 -0.8049 31652TIP3 H260062 8.661 9.539 11.035 0.0553 -0.9621 -0.3814 31653TIP3 OH260063 3.748 5.506 8.858 0.3701 0.8118 -0.3299 31653TIP3 H160064 3.727 5.416 8.833 2.4219 0.5145 -1.2357 31653TIP3 H260065 3.667 5.541 8.895 -0.4964 -1.3762 -0.0229 31654TIP3 OH260066 9.861 9.237 11.999 0.0887 -0.1804 -0.1959 31654TIP3 H160067 9.952 9.222 12.024 -0.1236 0.6737 1.1548 31654TIP3 H260068 9.867 9.292 11.920 0.7905 2.3668 1.4958 31655TIP3 OH260069 5.405 9.156 9.218 0.3422 0.7120 -0.0683 31655TIP3 H160070 5.429 9.248 9.229 0.5554 0.5407 1.0193 31655TIP3 H260071 5.322 9.146 9.265 -0.5586 0.7068 -1.5896 31656TIP3 OH260072 0.569 11.002 5.480 -0.2181 -0.2822 0.0040 31656TIP3 H160073 0.498 10.953 5.439 -0.3566 0.5216 -0.7552 31656TIP3 H260074 0.565 11.088 5.439 -0.4691 0.6250 1.8319 31657TIP3 OH260075 7.706 0.631 4.606 -0.0967 -0.0943 0.8274 31657TIP3 H160076 7.770 0.630 4.676 -2.4985 -0.1829 3.1616 31657TIP3 H260077 7.702 0.540 4.575 1.4523 0.0764 0.0526 31658TIP3 OH260078 4.442 9.061 12.222 0.4175 -0.1914 0.3322 31658TIP3 H160079 4.349 9.056 12.246 -0.0733 0.3242 -1.3650 31658TIP3 H260080 4.458 8.981 12.172 0.3050 0.7129 -1.2040 31659TIP3 OH260081 10.271 10.482 12.331 -0.0190 0.5374 -0.2114 31659TIP3 H160082 10.342 10.491 12.394 -0.9165 -1.7984 1.2725 31659TIP3 H260083 10.192 10.498 12.381 -0.6821 0.1194 -1.0961 31660TIP3 OH260084 5.971 6.449 2.217 -0.0540 -0.0987 0.1725 31660TIP3 H160085 6.052 6.499 2.216 -0.2614 0.2718 1.0142 31660TIP3 H260086 5.999 6.359 2.232 0.4554 -0.5829 -2.9695 31661TIP3 OH260087 2.139 3.062 13.061 -0.0949 0.2853 0.1996 31661TIP3 H160088 2.115 3.021 12.978 -1.4528 -0.4091 0.8840 31661TIP3 H260089 2.147 3.155 13.041 -1.2801 0.2448 -0.5469 31662TIP3 OH260090 9.844 6.273 9.238 0.1760 0.1289 0.2365 31662TIP3 H160091 9.890 6.273 9.154 0.5087 0.8671 0.4103 31662TIP3 H260092 9.758 6.311 9.217 0.8037 1.7726 0.4944 31663TIP3 OH260093 1.449 7.128 9.580 0.2360 -0.1598 0.0041 31663TIP3 H160094 1.515 7.083 9.632 -0.8938 -1.3086 0.4970 31663TIP3 H260095 1.413 7.194 9.640 2.0486 1.6375 -0.7875 31664TIP3 OH260096 6.207 2.635 5.514 -0.6423 0.1565 0.1521 31664TIP3 H160097 6.273 2.645 5.446 -1.1921 -1.3738 -0.6533 31664TIP3 H260098 6.256 2.612 5.593 -0.1378 0.2156 -0.1418 31665TIP3 OH260099 11.020 1.996 3.038 0.3886 0.2606 -0.3549 31665TIP3 H160100 11.101 2.045 3.045 0.3969 0.4087 -1.3562 31665TIP3 H260101 11.020 1.962 2.948 -1.6841 2.0915 -1.1231 31666TIP3 OH260102 9.244 12.018 2.668 -1.0155 0.1164 0.5535 31666TIP3 H160103 9.295 12.023 2.588 -0.8309 -3.1771 0.3083 31666TIP3 H260104 9.308 12.025 2.739 -0.4991 -1.5135 0.2840 31667TIP3 OH260105 3.054 6.685 12.984 0.9019 -0.6414 -0.3761 31667TIP3 H160106 2.974 6.675 13.035 0.3420 -0.2575 -1.1614 31667TIP3 H260107 3.062 6.603 12.935 1.2918 -0.8995 0.1062 31668TIP3 OH260108 7.749 12.195 1.887 -0.3788 -0.0565 0.2035 31668TIP3 H160109 7.753 12.107 1.849 -1.7611 0.2415 -0.7313 31668TIP3 H260110 7.760 12.253 1.812 0.9876 0.5855 0.8822 31669TIP3 OH260111 0.622 8.690 3.942 -0.2339 -0.5486 -0.0392 31669TIP3 H160112 0.568 8.716 4.017 1.0053 -0.2512 0.7751 31669TIP3 H260113 0.578 8.612 3.907 -2.3492 0.8372 -0.7042 31670TIP3 OH260114 9.898 8.502 0.246 0.0265 -0.0253 -0.2056 31670TIP3 H160115 9.952 8.423 0.246 0.1123 -0.0426 -2.6848 31670TIP3 H260116 9.951 8.568 0.202 -0.6372 0.9920 0.4673 31671TIP3 OH260117 7.336 5.872 6.931 -0.0892 -0.7908 -0.1322 31671TIP3 H160118 7.274 5.908 6.868 0.3328 0.7244 0.2757 31671TIP3 H260119 7.282 5.834 7.000 -0.5589 -0.2283 -0.1869 31672TIP3 OH260120 10.542 7.743 1.112 0.1804 0.2162 -0.1077 31672TIP3 H160121 10.531 7.695 1.194 -1.8482 -0.6350 -0.8124 31672TIP3 H260122 10.594 7.819 1.136 -1.5683 0.7772 2.3213 31673TIP3 OH260123 3.826 5.520 3.503 0.6136 -0.5700 -0.3492 31673TIP3 H160124 3.895 5.552 3.561 1.8336 -0.7097 -1.6712 31673TIP3 H260125 3.872 5.493 3.424 -1.1969 1.9342 -2.4210 31674TIP3 OH260126 1.105 6.305 11.555 -0.1727 -0.3062 0.2657 31674TIP3 H160127 1.139 6.354 11.480 -1.0496 1.6442 1.0601 31674TIP3 H260128 1.016 6.339 11.568 -0.6807 -1.8542 1.1327 31675TIP3 OH260129 2.480 7.994 10.649 -0.0465 -0.2960 -0.2705 31675TIP3 H160130 2.387 7.982 10.627 -0.4471 1.9018 -0.0445 31675TIP3 H260131 2.511 8.058 10.584 0.2294 1.9897 1.9540 31676TIP3 OH260132 8.879 11.161 9.264 0.3747 0.0928 -0.3405 31676TIP3 H160133 8.807 11.205 9.219 0.7640 1.9434 0.7122 31676TIP3 H260134 8.876 11.070 9.233 -1.9053 0.3051 -0.9088 31677TIP3 OH260135 10.805 9.121 11.274 -0.5516 -0.0458 -0.0104 31677TIP3 H160136 10.737 9.128 11.208 -0.3017 0.6063 -0.2087 31677TIP3 H260137 10.887 9.137 11.226 -0.3196 -0.1377 0.3489 31678TIP3 OH260138 5.747 10.457 10.353 -0.6475 0.1754 0.2548 31678TIP3 H160139 5.815 10.507 10.397 -0.0794 -1.9083 1.8860 31678TIP3 H260140 5.787 10.429 10.270 -0.0150 0.1253 0.5730 31679TIP3 OH260141 2.057 3.354 9.834 0.6038 -0.8007 -0.0215 31679TIP3 H160142 2.077 3.441 9.870 0.0602 -0.1026 -1.3186 31679TIP3 H260143 2.028 3.303 9.910 -1.2368 0.8270 0.4670 31680TIP3 OH260144 7.075 9.684 8.695 0.1429 0.5728 -0.4886 31680TIP3 H160145 7.088 9.778 8.679 -0.9733 1.0767 1.2771 31680TIP3 H260146 7.160 9.655 8.730 0.6526 0.7823 -1.5016 31681TIP3 OH260147 5.635 9.972 3.625 -0.3928 0.4850 0.5036 31681TIP3 H160148 5.684 9.979 3.543 0.8456 0.7207 1.2350 31681TIP3 H260149 5.701 9.985 3.693 -1.0947 -1.2407 1.5895 31682TIP3 OH260150 7.085 4.483 5.049 0.5386 -0.1717 0.0859 31682TIP3 H160151 7.005 4.452 5.091 1.0611 0.2909 1.5150 31682TIP3 H260152 7.083 4.445 4.962 -1.7572 0.6854 -0.3186 31683TIP3 OH260153 6.464 4.910 2.911 0.2448 -0.2394 -0.1528 31683TIP3 H160154 6.408 4.869 2.845 -0.7696 0.0362 0.5088 31683TIP3 H260155 6.424 4.995 2.927 -0.0525 -0.6369 1.4251 31684TIP3 OH260156 4.108 8.201 4.369 -0.1793 0.3025 0.1176 31684TIP3 H160157 4.100 8.294 4.388 0.0073 0.4309 -0.4270 31684TIP3 H260158 4.167 8.168 4.437 1.6949 1.0427 -1.0886 31685TIP3 OH260159 4.478 10.603 1.911 -0.2885 0.1796 -0.0688 31685TIP3 H160160 4.522 10.674 1.957 -1.2047 0.4826 0.3823 31685TIP3 H260161 4.516 10.602 1.824 0.3979 0.6082 0.2211 31686TIP3 OH260162 5.878 11.434 0.349 0.2058 -0.4300 -0.8765 31686TIP3 H160163 5.819 11.383 0.294 -0.4707 0.9872 -1.5368 31686TIP3 H260164 5.821 11.490 0.402 0.9091 0.4028 -0.9539 31687TIP3 OH260165 9.305 2.921 12.094 -0.2478 -0.7297 0.3736 31687TIP3 H160166 9.223 2.916 12.144 -1.3014 1.9045 -0.8810 31687TIP3 H260167 9.276 2.921 12.003 1.2863 -1.0123 -0.1287 31688TIP3 OH260168 1.980 6.830 11.657 -0.2546 -0.2362 0.2276 31688TIP3 H160169 1.971 6.917 11.619 -1.7539 -0.2883 0.3986 31688TIP3 H260170 1.944 6.771 11.591 0.5936 -0.7171 0.1836 31689TIP3 OH260171 2.527 3.071 13.669 0.0991 -0.1097 0.7931 31689TIP3 H160172 2.596 3.121 13.627 -0.1160 1.5381 2.3005 31689TIP3 H260173 2.487 3.020 13.598 2.0913 -0.2411 -0.2871 31690TIP3 OH260174 2.567 0.727 13.118 -0.0266 0.4277 -0.2590 31690TIP3 H160175 2.479 0.704 13.150 -0.3057 1.9005 0.1022 31690TIP3 H260176 2.566 0.702 13.025 0.0034 -1.7369 0.2654 31691TIP3 OH260177 7.077 2.179 4.332 0.4084 0.3778 -0.5030 31691TIP3 H160178 7.125 2.107 4.373 0.7287 0.9526 0.1500 31691TIP3 H260179 7.145 2.237 4.298 0.1490 0.1291 -1.4876 31692TIP3 OH260180 8.046 1.549 0.522 0.2672 0.3336 -0.3596 31692TIP3 H160181 8.136 1.516 0.524 -0.3616 -1.4600 0.5845 31692TIP3 H260182 8.030 1.581 0.611 -0.6100 -1.1329 0.0403 31693TIP3 OH260183 11.182 11.491 13.798 0.2029 0.1527 0.0257 31693TIP3 H160184 11.153 11.449 13.717 -0.3213 -1.3802 0.9779 31693TIP3 H260185 11.208 11.419 13.855 0.0211 1.1673 1.4395 31694TIP3 OH260186 10.774 11.659 3.736 -0.1950 -0.1597 0.6779 31694TIP3 H160187 10.693 11.710 3.726 0.6840 1.3444 0.8700 31694TIP3 H260188 10.844 11.722 3.717 0.9277 -1.5633 -0.0043 31695TIP3 OH260189 8.337 7.457 0.760 0.1834 -0.6635 -0.1224 31695TIP3 H160190 8.345 7.365 0.783 -0.9159 -1.3561 -2.2557 31695TIP3 H260191 8.425 7.484 0.735 1.0632 -0.3365 2.9213 31696TIP3 OH260192 0.669 2.892 2.390 -0.3622 -0.1594 -0.0363 31696TIP3 H160193 0.637 2.862 2.476 -3.6375 0.6852 -0.8193 31696TIP3 H260194 0.634 2.828 2.328 -1.7366 1.5160 -1.0807 31697TIP3 OH260195 7.407 2.267 5.511 0.6938 0.6523 -0.1702 31697TIP3 H160196 7.338 2.326 5.542 -0.3957 -0.4369 -0.4091 31697TIP3 H260197 7.398 2.189 5.566 0.9056 -0.0055 -1.0379 31698TIP3 OH260198 9.071 0.747 10.103 -0.2151 0.1247 -0.0453 31698TIP3 H160199 9.124 0.757 10.182 -0.4523 -1.0065 0.2760 31698TIP3 H260200 9.120 0.685 10.050 -0.7225 -0.1472 -0.1952 31699TIP3 OH260201 5.895 4.698 3.188 -0.0929 0.2970 -0.1287 31699TIP3 H160202 5.920 4.608 3.169 2.8364 1.1495 -0.8798 31699TIP3 H260203 5.840 4.692 3.266 -1.4866 -2.2311 -1.1807 31700TIP3 OH260204 10.811 3.593 10.353 -0.2024 0.2777 0.5696 31700TIP3 H160205 10.733 3.539 10.347 -0.6401 0.7398 1.7811 31700TIP3 H260206 10.859 3.557 10.428 1.9657 -1.4943 -1.4973 31701TIP3 OH260207 7.983 2.084 11.140 0.3432 0.0930 0.0228 31701TIP3 H160208 8.020 2.043 11.218 -2.5644 -0.4730 1.2272 31701TIP3 H260209 7.962 2.011 11.081 0.9386 0.3824 -0.5614 31702TIP3 OH260210 11.587 5.023 11.385 0.4944 -0.0759 0.4644 31702TIP3 H160211 11.595 5.104 11.334 -0.8391 0.3245 0.8646 31702TIP3 H260212 11.568 5.052 11.474 -3.8485 -0.7494 -0.0455 31703TIP3 OH260213 2.620 9.810 10.864 -0.4172 0.0720 0.1332 31703TIP3 H160214 2.715 9.802 10.854 -0.3632 0.8267 -0.0195 31703TIP3 H260215 2.591 9.722 10.889 -0.1362 -1.2268 -3.4564 31704TIP3 OH260216 2.106 11.314 2.376 0.1609 -1.0106 -0.0890 31704TIP3 H160217 2.191 11.338 2.340 -0.0690 2.5275 1.3124 31704TIP3 H260218 2.109 11.345 2.467 -2.2754 -1.6412 0.2773 31705TIP3 OH260219 7.556 0.109 12.637 -0.1567 0.4231 0.2602 31705TIP3 H160220 7.500 0.162 12.695 0.9017 0.6495 1.1065 31705TIP3 H260221 7.645 0.125 12.669 0.4974 0.7936 -1.6435 31706TIP3 OH260222 1.559 8.207 1.326 -0.4847 -0.1276 0.2165 31706TIP3 H160223 1.565 8.301 1.345 0.1777 -0.1007 -0.0880 31706TIP3 H260224 1.542 8.202 1.232 -0.4958 -0.3118 0.2269 31707TIP3 OH260225 9.421 1.424 1.101 -0.3204 -0.0452 0.2774 31707TIP3 H160226 9.330 1.399 1.121 -0.7643 -0.3543 -1.8638 31707TIP3 H260227 9.432 1.401 1.008 1.7553 0.5889 0.3212 31708TIP3 OH260228 6.853 7.173 9.052 0.9475 0.0620 0.0021 31708TIP3 H160229 6.913 7.241 9.022 -0.5173 0.6847 -1.6947 31708TIP3 H260230 6.773 7.220 9.075 0.5188 -0.9114 0.5573 31709TIP3 OH260231 8.262 11.412 12.923 -0.5814 0.0262 0.2997 31709TIP3 H160232 8.196 11.348 12.949 -1.5748 1.8014 2.5466 31709TIP3 H260233 8.341 11.387 12.970 -0.7015 -0.0272 0.4724 31710TIP3 OH260234 2.171 7.744 8.979 0.2442 -0.3646 0.1635 31710TIP3 H160235 2.079 7.759 8.956 -0.4226 -0.2861 2.6743 31710TIP3 H260236 2.179 7.649 8.981 0.3140 -0.3732 -0.3620 31711TIP3 OH260237 0.996 5.161 12.301 0.4865 0.6759 -0.3386 31711TIP3 H160238 0.954 5.244 12.278 -1.2136 -0.2290 -0.7032 31711TIP3 H260239 0.973 5.102 12.229 0.9584 -0.3302 0.3173 31712TIP3 OH260240 6.325 1.582 0.691 -0.1210 0.1763 0.1794 31712TIP3 H160241 6.358 1.504 0.647 3.0096 1.0079 0.7903 31712TIP3 H260242 6.252 1.551 0.745 -1.7738 -1.4727 -2.7769 31713TIP3 OH260243 2.877 1.976 1.029 0.8054 0.0409 0.0004 31713TIP3 H160244 2.915 1.967 1.116 -0.9522 0.3388 0.8512 31713TIP3 H260245 2.932 1.922 0.973 -0.5125 -3.8790 2.0966 31714TIP3 OH260246 7.391 0.109 13.774 0.7204 -0.1777 -0.0483 31714TIP3 H160247 7.426 0.025 13.747 4.0556 1.6531 -2.0875 31714TIP3 H260248 7.359 0.094 13.863 -0.2670 -3.8625 -0.8554 31715TIP3 OH260249 8.942 4.634 3.320 0.6993 -0.0041 0.5630 31715TIP3 H160250 8.875 4.566 3.307 0.5128 -0.0023 1.4628 31715TIP3 H260251 8.901 4.698 3.378 1.2840 0.2945 0.6553 31716TIP3 OH260252 6.976 5.077 12.378 -0.5060 -0.1920 0.1239 31716TIP3 H160253 7.060 5.082 12.333 -0.8208 -0.6669 -0.5424 31716TIP3 H260254 6.912 5.103 12.312 -0.8509 0.5610 0.7430 31717TIP3 OH260255 2.008 4.036 8.380 -0.4027 0.1531 -0.4731 31717TIP3 H160256 2.102 4.054 8.381 -0.3686 0.0134 1.4444 31717TIP3 H260257 1.969 4.120 8.355 0.2089 0.2055 -1.3125 31718TIP3 OH260258 7.533 3.109 12.850 1.0121 -0.0460 0.5819 31718TIP3 H160259 7.576 3.168 12.912 1.9415 0.6367 -0.6703 31718TIP3 H260260 7.601 3.088 12.786 -0.1167 -0.1247 -0.6266 31719TIP3 OH260261 2.980 8.116 13.046 1.5216 -0.7006 -0.0644 31719TIP3 H160262 2.944 8.033 13.078 -0.9341 0.2871 -0.0981 31719TIP3 H260263 3.072 8.113 13.073 0.7406 -1.9868 2.9445 31720TIP3 OH260264 6.286 7.805 12.834 -1.4798 -0.1029 -0.1103 31720TIP3 H160265 6.340 7.854 12.897 -0.5590 0.4596 -1.3014 31720TIP3 H260266 6.221 7.761 12.888 0.9699 -1.9193 1.5498 31721TIP3 OH260267 6.548 2.660 3.610 -1.0700 0.0070 -0.3202 31721TIP3 H160268 6.507 2.586 3.565 -0.6979 -0.1939 -0.3351 31721TIP3 H260269 6.612 2.619 3.668 0.0839 0.3694 -1.2901 31722TIP3 OH260270 3.200 10.033 9.597 0.3489 0.7123 0.0617 31722TIP3 H160271 3.284 9.989 9.610 0.5502 1.3167 0.8944 31722TIP3 H260272 3.151 9.975 9.540 0.7907 -0.3608 0.7483 31723TIP3 OH260273 8.013 8.356 11.685 -0.5315 -0.0074 0.0056 31723TIP3 H160274 8.095 8.400 11.665 -0.6242 0.5757 0.8359 31723TIP3 H260275 7.998 8.374 11.778 -0.8812 -1.3061 0.2294 31724TIP3 OH260276 8.520 4.846 10.633 -0.2868 -0.3219 -0.2484 31724TIP3 H160277 8.489 4.933 10.609 0.1553 -0.4014 -1.1184 31724TIP3 H260278 8.541 4.853 10.727 -0.1029 0.5489 -0.3485 31725TIP3 OH260279 7.054 1.049 3.596 -0.6038 -0.1835 -0.3275 31725TIP3 H160280 6.974 0.997 3.593 0.2366 -1.5796 0.4303 31725TIP3 H260281 7.057 1.085 3.685 -1.0759 1.0488 -0.7815 31726TIP3 OH260282 2.086 11.457 2.004 0.0702 -0.2982 -0.0197 31726TIP3 H160283 2.180 11.470 1.991 0.3987 -1.9075 0.4975 31726TIP3 H260284 2.046 11.482 1.921 1.2599 -2.1944 -1.2308 31727TIP3 OH260285 11.947 9.123 2.374 0.1362 0.4825 0.0566 31727TIP3 H160286 11.939 9.051 2.312 1.9992 -0.3818 0.7374 31727TIP3 H260287 11.933 9.083 2.460 1.1714 0.9145 0.4413 31728TIP3 OH260288 11.976 6.283 9.828 0.5375 -0.0853 0.6090 31728TIP3 H160289 12.057 6.234 9.817 -0.6519 -1.9812 -0.1395 31728TIP3 H260290 11.939 6.251 9.910 0.3959 0.5856 0.8149 31729TIP3 OH260291 12.192 9.319 10.251 -0.2665 0.0658 -0.3114 31729TIP3 H160292 12.260 9.385 10.244 -0.0131 -0.2062 -0.4452 31729TIP3 H260293 12.123 9.348 10.192 0.0243 -0.0099 -0.6871 31730TIP3 OH260294 3.562 9.056 11.572 -0.8430 0.3892 -0.6015 31730TIP3 H160295 3.581 9.092 11.658 -0.1850 2.0830 -1.4152 31730TIP3 H260296 3.483 9.003 11.585 0.5768 -1.4055 1.4926 31731TIP3 OH260297 4.319 7.424 10.856 0.0090 0.2829 -0.6221 31731TIP3 H160298 4.374 7.383 10.790 -0.2448 0.8222 -1.1695 31731TIP3 H260299 4.316 7.517 10.832 -0.3433 0.4275 -0.0436 31732TIP3 OH260300 11.972 2.876 1.805 0.1697 0.0183 0.2819 31732TIP3 H160301 11.912 2.949 1.791 -1.9533 -1.1329 2.5536 31732TIP3 H260302 11.972 2.829 1.722 -2.3299 -0.0419 0.2353 31733TIP3 OH260303 3.519 5.893 13.986 0.1847 -0.5706 0.6281 31733TIP3 H160304 3.573 5.965 13.953 1.7691 -1.7521 0.5693 31733TIP3 H260305 3.459 5.873 13.914 1.3795 -0.9035 -0.3028 31734TIP3 OH260306 1.082 0.181 0.342 -0.2510 0.0490 -0.2311 31734TIP3 H160307 1.014 0.160 0.406 -0.6648 1.9334 0.0081 31734TIP3 H260308 1.049 0.149 0.259 -1.6920 1.3448 -0.2017 31735TIP3 OH260309 2.713 3.167 1.966 0.7023 -0.2962 -0.6034 31735TIP3 H160310 2.808 3.174 1.963 0.6748 1.2526 0.7605 31735TIP3 H260311 2.689 3.201 2.052 -1.1030 -0.5412 -0.9671 31736TIP3 OH260312 2.493 8.498 10.171 -0.5115 0.2431 0.5413 31736TIP3 H160313 2.467 8.427 10.112 1.0637 0.6185 -0.6605 31736TIP3 H260314 2.459 8.578 10.129 1.8662 0.6721 -0.7221 31737TIP3 OH260315 11.583 2.450 12.955 -0.2447 0.1411 -0.1633 31737TIP3 H160316 11.525 2.512 12.911 1.8360 1.7997 -0.7633 31737TIP3 H260317 11.670 2.489 12.947 0.7254 -1.2113 2.4198 31738TIP3 OH260318 9.944 6.869 4.923 0.3810 0.3842 0.2089 31738TIP3 H160319 9.975 6.817 4.997 1.7092 1.6755 0.6143 31738TIP3 H260320 9.929 6.956 4.959 -2.5101 0.1785 -0.2992 31739TIP3 OH260321 10.848 9.027 8.363 0.1111 0.8928 0.1109 31739TIP3 H160322 10.834 9.018 8.269 -1.6364 0.3853 0.3913 31739TIP3 H260323 10.779 8.974 8.403 0.1571 1.9543 1.6883 31740TIP3 OH260324 4.906 8.506 9.856 -0.1491 -0.3973 0.5548 31740TIP3 H160325 4.928 8.440 9.791 0.2416 0.8924 -0.6580 31740TIP3 H260326 4.813 8.525 9.842 0.0679 0.2779 -0.0126 31741TIP3 OH260327 9.513 6.575 2.434 -0.2095 0.2684 0.5611 31741TIP3 H160328 9.532 6.668 2.435 0.8316 0.0702 1.1855 31741TIP3 H260329 9.595 6.534 2.406 -0.4039 -0.5035 1.0664 31742TIP3 OH260330 6.607 11.535 11.481 0.5812 0.7167 -0.0894 31742TIP3 H160331 6.659 11.501 11.408 1.1738 0.6362 0.3653 31742TIP3 H260332 6.669 11.587 11.532 0.1670 0.7730 0.3621 31743TIP3 OH260333 3.423 9.326 2.059 0.5953 0.0521 0.1358 31743TIP3 H160334 3.334 9.310 2.029 -0.1568 -0.1680 2.3027 31743TIP3 H260335 3.475 9.332 1.979 -1.2672 -0.3301 -1.1584 31744TIP3 OH260336 3.558 3.074 8.941 0.5107 0.8605 -0.4891 31744TIP3 H160337 3.630 3.035 8.890 -0.3597 -2.5231 0.6776 31744TIP3 H260338 3.583 3.060 9.032 -1.3305 0.1162 -0.0593 31745TIP3 OH260339 2.367 3.481 1.520 -0.1271 -0.4201 -0.1547 31745TIP3 H160340 2.347 3.573 1.536 0.3403 -0.0069 -1.7686 31745TIP3 H260341 2.460 3.472 1.543 -0.2585 -0.5775 0.3245 31746TIP3 OH260342 5.151 12.120 13.817 0.3316 0.6053 -0.6904 31746TIP3 H160343 5.071 12.083 13.855 -0.5171 1.1782 -1.8649 31746TIP3 H260344 5.174 12.192 13.875 -0.9245 1.4478 -1.2091 31747TIP3 OH260345 10.634 9.658 13.699 0.4922 -0.0219 -0.4046 31747TIP3 H160346 10.588 9.651 13.616 0.9769 -1.1499 -0.5961 31747TIP3 H260347 10.696 9.585 13.699 0.0811 -0.4193 1.1975 31748TIP3 OH260348 10.223 9.294 11.867 -0.0624 0.3482 -0.1240 31748TIP3 H160349 10.318 9.283 11.856 0.3724 1.4116 2.0858 31748TIP3 H260350 10.187 9.207 11.850 1.1703 0.1198 -1.9219 31749TIP3 OH260351 11.170 10.515 1.593 0.5558 0.0224 -0.3817 31749TIP3 H160352 11.136 10.505 1.682 0.7102 -0.7335 -0.3987 31749TIP3 H260353 11.132 10.596 1.561 0.9431 0.5960 0.5772 31750TIP3 OH260354 1.081 2.984 13.253 0.1551 0.6638 0.6218 31750TIP3 H160355 1.094 3.073 13.222 -0.0800 0.7808 0.8530 31750TIP3 H260356 1.167 2.943 13.248 0.9159 1.7498 3.2058 31751TIP3 OH260357 1.525 9.412 1.896 -0.2779 0.0842 -0.5079 31751TIP3 H160358 1.574 9.460 1.829 1.3552 0.6311 1.0021 31751TIP3 H260359 1.550 9.321 1.885 0.6451 0.2846 -0.1416 31752TIP3 OH260360 10.512 5.546 11.693 0.5879 -0.2973 0.3383 31752TIP3 H160361 10.565 5.483 11.643 0.6329 0.4706 -0.6247 31752TIP3 H260362 10.577 5.600 11.738 0.6238 0.2329 -0.3284 31753TIP3 OH260363 4.794 1.008 2.536 -1.2051 0.1500 -0.2434 31753TIP3 H160364 4.878 0.991 2.579 -0.7790 1.5378 -0.4766 31753TIP3 H260365 4.783 0.934 2.476 -0.1740 -0.0736 -0.1740 31754TIP3 OH260366 0.529 1.663 13.899 -0.2180 -0.6485 0.2089 31754TIP3 H160367 0.434 1.664 13.893 -0.1589 -0.3541 -1.3611 31754TIP3 H260368 0.553 1.756 13.898 0.0976 -0.7271 -0.4222 31755TIP3 OH260369 5.939 8.355 1.555 -0.5785 -0.3876 -0.3511 31755TIP3 H160370 5.971 8.430 1.606 1.5102 -1.9768 0.8383 31755TIP3 H260371 5.905 8.295 1.621 0.1475 -1.5672 -1.0278 31756TIP3 OH260372 1.242 11.995 4.153 0.0483 0.6045 -0.1799 31756TIP3 H160373 1.330 11.993 4.115 -0.5959 0.9891 -1.7621 31756TIP3 H260374 1.187 12.032 4.084 -2.0222 -2.9459 -0.6931 31757TIP3 OH260375 10.740 1.110 0.043 0.5906 0.7252 0.4237 31757TIP3 H160376 10.710 1.191 0.085 -1.1431 -0.4908 1.7006 31757TIP3 H260377 10.824 1.133 0.004 1.5905 2.4191 3.2284 31758TIP3 OH260378 11.241 10.969 0.118 0.2304 -0.0116 -0.6558 31758TIP3 H160379 11.294 11.047 0.133 -0.6593 0.5124 -0.1368 31758TIP3 H260380 11.165 11.002 0.070 -0.4482 -0.4533 0.0999 31759TIP3 OH260381 9.167 7.615 11.356 -0.2365 -0.0597 -0.0281 31759TIP3 H160382 9.194 7.695 11.401 0.3657 -0.2607 -0.0145 31759TIP3 H260383 9.158 7.550 11.426 0.0762 -0.2097 -0.1251 31760TIP3 OH260384 0.975 12.235 1.806 0.5214 0.5541 0.0781 31760TIP3 H160385 0.934 12.191 1.731 -0.8171 0.8741 0.6090 31760TIP3 H260386 1.041 0.031 1.766 1.3039 -0.8242 -0.7117 31761TIP3 OH260387 0.494 3.428 10.038 0.3818 0.3135 -0.0884 31761TIP3 H160388 0.533 3.512 10.014 2.1428 -0.2633 0.6226 31761TIP3 H260389 0.426 3.451 10.102 1.2413 1.1542 0.5520 31762TIP3 OH260390 1.917 1.151 11.079 -0.4975 -0.3198 0.3058 31762TIP3 H160391 1.836 1.200 11.062 0.2423 1.2240 1.0540 31762TIP3 H260392 1.888 1.075 11.130 -1.3919 0.7255 1.4287 31763TIP3 OH260393 7.905 1.130 12.531 -0.5866 0.0667 -0.4147 31763TIP3 H160394 7.929 1.209 12.483 1.2884 0.4328 0.9918 31763TIP3 H260395 7.845 1.083 12.473 -0.1194 1.5095 -2.1408 31764TIP3 OH260396 1.729 2.971 10.002 -0.4437 -0.6222 0.1619 31764TIP3 H160397 1.781 2.972 10.083 0.5386 0.2913 -0.4450 31764TIP3 H260398 1.646 3.011 10.026 -0.1636 -0.3677 0.7237 31765TIP3 OH260399 4.954 8.479 5.427 0.2831 0.4992 0.6275 31765TIP3 H160400 4.960 8.383 5.419 1.3620 0.3768 2.2874 31765TIP3 H260401 5.044 8.506 5.447 -0.2250 1.7347 1.3055 31766TIP3 OH260402 3.899 2.832 11.449 0.2364 -0.3387 0.6221 31766TIP3 H160403 3.943 2.909 11.484 0.6587 -0.9738 1.5322 31766TIP3 H260404 3.886 2.852 11.356 -0.7258 1.2946 1.0750 31767TIP3 OH260405 9.326 10.792 0.018 -1.0093 0.0175 0.2228 31767TIP3 H160406 9.385 10.828 0.084 0.1978 -1.2023 -0.1660 31767TIP3 H260407 9.352 10.836 14.169 -1.9439 0.8969 0.3685 31768TIP3 OH260408 11.774 9.812 10.734 0.0971 -0.2746 0.0612 31768TIP3 H160409 11.712 9.749 10.698 -0.3655 0.7559 -1.0171 31768TIP3 H260410 11.729 9.846 10.812 0.2808 -1.1425 0.5550 31769TIP3 OH260411 5.095 2.262 11.259 0.0578 -0.1045 0.1186 31769TIP3 H160412 5.121 2.329 11.196 0.2643 -0.4273 -0.1421 31769TIP3 H260413 5.001 2.277 11.273 -0.0596 -0.2198 -0.4999 31770TIP3 OH260414 0.267 7.213 1.254 -0.1974 0.1928 0.0740 31770TIP3 H160415 0.293 7.244 1.341 0.1766 2.0766 -0.6577 31770TIP3 H260416 0.245 7.292 1.206 0.4971 -0.7103 -1.8501 31771TIP3 OH260417 9.167 2.375 4.636 0.4617 0.1406 -0.1680 31771TIP3 H160418 9.247 2.340 4.674 0.2015 -0.5194 -0.2139 31771TIP3 H260419 9.146 2.452 4.689 0.5384 -0.3081 0.5157 31772TIP3 OH260420 3.256 3.195 13.598 -0.6578 -0.6643 0.2051 31772TIP3 H160421 3.288 3.184 13.688 0.1737 -0.6041 -0.0723 31772TIP3 H260422 3.213 3.111 13.578 -0.7018 -0.7409 0.5951 31773TIP3 OH260423 3.569 2.187 2.958 -0.4796 0.4713 0.5011 31773TIP3 H160424 3.591 2.188 2.865 2.0415 -1.8678 0.9281 31773TIP3 H260425 3.644 2.227 3.001 -0.9397 0.1920 1.5926 31774TIP3 OH260426 7.572 0.433 4.098 0.5169 -0.2218 -0.7756 31774TIP3 H160427 7.508 0.498 4.069 1.9882 1.0248 -1.3982 31774TIP3 H260428 7.617 0.474 4.172 0.1608 -1.3581 0.0980 31775TIP3 OH260429 9.612 0.700 9.636 0.0062 -0.1083 0.1613 31775TIP3 H160430 9.589 0.786 9.672 -1.2786 -0.3614 -0.0093 31775TIP3 H260431 9.570 0.698 9.551 0.0521 -0.9033 0.1562 31776TIP3 OH260432 10.276 1.281 2.218 -0.1237 0.4903 0.2310 31776TIP3 H160433 10.300 1.261 2.309 0.9386 2.0434 0.3291 31776TIP3 H260434 10.239 1.369 2.222 0.2125 0.6954 -0.8820 31777TIP3 OH260435 4.942 10.133 9.933 0.4841 0.5018 0.0653 31777TIP3 H160436 4.923 10.113 10.024 -3.2499 1.2174 -0.4038 31777TIP3 H260437 5.010 10.201 9.936 1.6062 -0.6050 2.1559 31778TIP3 OH260438 2.255 10.375 10.363 -0.2510 0.0964 -0.1841 31778TIP3 H160439 2.207 10.362 10.444 0.2531 -1.2791 -0.0864 31778TIP3 H260440 2.266 10.470 10.357 -1.4569 0.3076 0.6580 31779TIP3 OH260441 6.839 11.484 0.803 -0.2569 0.1782 0.0934 31779TIP3 H160442 6.925 11.446 0.791 -0.9210 -0.9770 -1.3036 31779TIP3 H260443 6.832 11.552 0.736 -0.3405 0.4503 0.3733 31780TIP3 OH260444 3.010 9.697 13.258 0.7627 -0.2446 0.0160 31780TIP3 H160445 2.952 9.764 13.292 0.9732 -0.2575 0.4121 31780TIP3 H260446 2.958 9.650 13.194 1.1928 1.4886 -1.6855 31781TIP3 OH260447 0.904 6.445 2.361 -0.1306 -0.2651 0.4052 31781TIP3 H160448 0.900 6.353 2.333 -1.1327 0.1061 -0.7891 31781TIP3 H260449 0.819 6.480 2.336 -0.1308 0.7579 1.7515 31782TIP3 OH260450 8.739 8.571 1.377 -0.3160 -0.2281 -0.0735 31782TIP3 H160451 8.835 8.581 1.371 -0.3505 0.9253 0.9951 31782TIP3 H260452 8.718 8.507 1.310 0.9399 1.2825 -2.0343 31783TIP3 OH260453 9.425 7.638 3.664 -0.0512 0.2533 -0.5103 31783TIP3 H160454 9.436 7.544 3.652 1.3069 0.2844 0.3106 31783TIP3 H260455 9.510 7.676 3.644 0.0653 1.0629 1.3288 31784TIP3 OH260456 0.133 6.061 13.218 -0.2837 0.1057 0.3776 31784TIP3 H160457 0.065 6.063 13.286 0.8819 1.1020 1.5478 31784TIP3 H260458 0.100 5.998 13.154 -1.1274 -1.3721 2.1660 31785TIP3 OH260459 12.022 11.485 9.861 -0.1806 -0.0978 -0.6629 31785TIP3 H160460 12.064 11.433 9.929 -2.0504 -2.4440 -1.1627 31785TIP3 H260461 12.093 11.515 9.806 1.3269 1.2333 1.8161 31786TIP3 OH260462 11.331 0.947 12.666 0.2104 0.2689 0.3839 31786TIP3 H160463 11.333 0.899 12.749 -0.1013 1.2239 0.9588 31786TIP3 H260464 11.383 1.025 12.683 0.9836 -0.0063 -0.6469 31787TIP3 OH260465 11.796 4.401 10.722 0.0824 -0.6089 -0.4686 31787TIP3 H160466 11.886 4.381 10.748 0.8538 0.7593 -1.9663 31787TIP3 H260467 11.745 4.326 10.754 1.5031 -0.7652 1.6171 31788TIP3 OH260468 5.466 10.521 13.750 -0.1852 -0.4967 -0.3076 31788TIP3 H160469 5.527 10.454 13.780 -1.0768 0.2492 3.9039 31788TIP3 H260470 5.391 10.472 13.718 0.8054 -1.4349 -1.2588 31789TIP3 OH260471 0.910 7.772 9.250 -0.4520 -0.2030 -0.2701 31789TIP3 H160472 0.876 7.777 9.339 0.9792 1.5111 0.2370 31789TIP3 H260473 0.834 7.791 9.195 -1.0154 0.4124 0.6746 31790TIP3 OH260474 0.685 10.807 12.118 -0.7290 0.1187 0.0843 31790TIP3 H160475 0.615 10.826 12.056 0.0431 -0.5273 -1.0202 31790TIP3 H260476 0.648 10.738 12.175 -0.6182 -1.0927 -1.2439 31791TIP3 OH260477 9.306 10.278 1.888 0.4897 0.3557 -0.2023 31791TIP3 H160478 9.363 10.335 1.939 -0.4311 -1.0500 2.6098 31791TIP3 H260479 9.356 10.258 1.809 2.8595 1.1413 1.0129 31792TIP3 OH260480 6.074 8.729 2.931 -0.5770 -0.2854 -0.1997 31792TIP3 H160481 6.128 8.736 2.853 -0.6079 1.5571 -0.0916 31792TIP3 H260482 6.136 8.722 3.003 -0.5488 -2.3612 -0.3684 31793TIP3 OH260483 6.138 10.030 11.856 0.0204 -0.6709 -0.5533 31793TIP3 H160484 6.164 10.116 11.889 -2.0034 0.5294 -1.8859 31793TIP3 H260485 6.213 10.001 11.803 1.4504 -0.6057 1.3240 31794TIP3 OH260486 3.811 4.300 1.905 -0.1810 0.3904 0.2550 31794TIP3 H160487 3.748 4.284 1.976 -1.0350 1.2002 -0.3039 31794TIP3 H260488 3.806 4.221 1.851 -1.0180 0.6236 -0.0099 31795TIP3 OH260489 1.801 2.319 5.318 -0.5260 -0.0692 0.4380 31795TIP3 H160490 1.726 2.354 5.366 0.4839 0.6228 1.5750 31795TIP3 H260491 1.774 2.323 5.226 -2.0136 -0.2109 0.8366 31796TIP3 OH260492 4.348 8.999 10.381 -0.3572 -0.2496 -0.1947 31796TIP3 H160493 4.358 9.038 10.294 -0.6940 0.7952 0.2292 31796TIP3 H260494 4.435 8.963 10.400 -0.7452 -2.1591 -1.7314 31797TIP3 OH260495 2.968 10.174 4.598 -0.4213 -0.5966 -0.2596 31797TIP3 H160496 3.006 10.213 4.677 0.0136 0.2347 -0.8620 31797TIP3 H260497 2.880 10.147 4.625 -0.3635 -0.1219 0.4430 31798TIP3 OH260498 3.653 8.457 13.068 -0.1249 -0.1655 0.0591 31798TIP3 H160499 3.565 8.421 13.075 0.5625 -1.7006 1.2875 31798TIP3 H260500 3.640 8.543 13.027 -2.0305 -0.8911 -0.9891 31799TIP3 OH260501 2.563 2.134 10.772 0.7120 0.4830 -0.3345 31799TIP3 H160502 2.616 2.159 10.697 0.0557 0.1733 -0.9138 31799TIP3 H260503 2.483 2.185 10.762 0.3108 -0.1235 -0.2624 31800TIP3 OH260504 6.764 0.212 4.525 0.6610 -0.0669 -0.0670 31800TIP3 H160505 6.671 0.206 4.503 0.5933 -1.1743 0.4587 31800TIP3 H260506 6.803 0.257 4.450 0.0895 -1.7657 -1.4491 31801TIP3 OH260507 5.507 6.808 10.378 0.4004 -0.3112 0.4332 31801TIP3 H160508 5.467 6.726 10.407 0.0645 -1.5615 -3.1076 31801TIP3 H260509 5.443 6.846 10.318 1.1145 1.9496 1.0145 31802TIP3 OH260510 4.967 2.400 9.307 -0.6246 -0.1725 -0.3301 31802TIP3 H160511 4.988 2.327 9.249 -1.4882 -0.8571 0.1990 31802TIP3 H260512 5.051 2.427 9.343 -0.2994 -0.9687 -0.4694 31803TIP3 OH260513 12.224 1.945 3.798 -0.4899 0.1420 0.1042 31803TIP3 H160514 12.140 1.900 3.805 0.5871 -1.9343 0.5303 31803TIP3 H260515 0.013 1.915 3.874 0.4560 1.8100 0.2080 31804TIP3 OH260516 0.886 3.903 10.598 -0.2950 -0.1191 0.2069 31804TIP3 H160517 0.871 3.809 10.588 3.5374 -1.1624 2.3138 31804TIP3 H260518 0.886 3.917 10.693 0.3580 1.7616 -0.0294 31805TIP3 OH260519 7.785 6.983 11.183 0.5397 0.1943 -0.0591 31805TIP3 H160520 7.698 6.947 11.202 -0.4662 1.3060 -2.2136 31805TIP3 H260521 7.771 7.077 11.176 1.7747 0.3346 -1.0588 31806TIP3 OH260522 6.279 11.041 0.027 0.1781 -0.0591 -0.0545 31806TIP3 H160523 6.290 11.109 0.094 -0.4449 0.3537 -0.3561 31806TIP3 H260524 6.208 11.073 14.205 -0.4928 -1.2231 0.1099 31807TIP3 OH260525 2.110 9.408 3.792 -0.1111 0.5648 -0.0307 31807TIP3 H160526 2.118 9.348 3.718 -0.1523 -0.0222 0.4230 31807TIP3 H260527 2.192 9.397 3.840 0.5179 1.9961 -0.7380 31808TIP3 OH260528 2.727 7.932 4.296 -0.2033 -0.1831 -0.1457 31808TIP3 H160529 2.677 7.942 4.377 0.7831 -2.0171 0.7387 31808TIP3 H260530 2.695 7.850 4.258 1.7720 -1.1789 0.2216 31809TIP3 OH260531 6.066 1.582 13.275 0.2705 0.0505 -0.2015 31809TIP3 H160532 5.971 1.581 13.290 0.0514 0.9317 -1.3107 31809TIP3 H260533 6.095 1.494 13.297 -0.5306 0.2048 1.6833 31810TIP3 OH260534 7.471 1.836 1.378 0.1828 0.6011 -0.2987 31810TIP3 H160535 7.484 1.743 1.361 -1.3897 0.0421 1.2601 31810TIP3 H260536 7.461 1.875 1.291 -0.5046 -0.9116 -0.9396 31811TIP3 OH260537 1.915 9.535 11.163 0.1133 -0.2621 -0.0396 31811TIP3 H160538 1.840 9.483 11.133 2.6701 -2.9717 -2.3649 31811TIP3 H260539 1.887 9.626 11.152 -1.7906 -1.1220 -4.0725 31812TIP3 OH260540 0.825 4.379 1.047 0.3097 -0.1769 -0.5240 31812TIP3 H160541 0.745 4.431 1.039 0.4666 0.1120 -0.2302 31812TIP3 H260542 0.853 4.364 0.956 -0.2006 -0.4782 -0.6351 31813TIP3 OH260543 4.423 9.283 0.308 -0.4571 0.1624 -0.6487 31813TIP3 H160544 4.473 9.244 0.379 -2.7533 -0.1612 0.8841 31813TIP3 H260545 4.490 9.315 0.247 1.5990 -0.0810 1.3290 31814TIP3 OH260546 7.315 10.505 13.978 -0.1624 -0.5037 0.3307 31814TIP3 H160547 7.268 10.515 14.061 0.7160 -0.2801 0.8184 31814TIP3 H260548 7.407 10.497 14.004 0.2412 0.6167 -0.6720 31815TIP3 OH260549 8.284 11.954 10.008 -0.0877 0.4106 -0.1385 31815TIP3 H160550 8.343 11.998 9.947 0.1227 0.1460 -0.1253 31815TIP3 H260551 8.334 11.947 10.090 0.0579 -0.2897 -0.2834 31816TIP3 OH260552 10.259 6.451 0.793 0.2146 -0.5014 0.0572 31816TIP3 H160553 10.301 6.365 0.790 -0.6754 -0.9171 -1.2489 31816TIP3 H260554 10.267 6.478 0.885 -1.4075 -2.9626 1.0176 31817TIP3 OH260555 4.496 11.854 1.735 0.4212 -0.3875 -0.4155 31817TIP3 H160556 4.436 11.819 1.669 -1.0535 2.0585 -0.5124 31817TIP3 H260557 4.459 11.939 1.758 2.6138 0.2016 1.2953 31818TIP3 OH260558 7.691 0.834 0.676 0.4538 0.1841 -0.7374 31818TIP3 H160559 7.740 0.861 0.753 2.3007 -0.7840 -1.5023 31818TIP3 H260560 7.599 0.844 0.701 0.9998 0.2861 1.4269 31819TIP3 OH260561 8.280 1.434 3.995 -0.0034 0.3375 -0.6841 31819TIP3 H160562 8.321 1.386 4.067 -0.7576 1.8810 0.8587 31819TIP3 H260563 8.204 1.381 3.971 0.1745 -0.1293 -0.2306 31820TIP3 OH260564 3.718 2.360 0.379 -0.2969 -0.7470 0.2438 31820TIP3 H160565 3.671 2.437 0.348 -0.0924 -0.8722 -0.3958 31820TIP3 H260566 3.738 2.311 0.299 2.8518 0.3710 0.1890 31821TIP3 OH260567 11.032 8.130 0.756 -0.9879 0.0828 0.2436 31821TIP3 H160568 11.089 8.172 0.821 1.0660 -2.4677 0.2591 31821TIP3 H260569 10.944 8.158 0.779 -0.1283 0.9108 2.8563 31822TIP3 OH260570 6.675 5.766 0.011 0.4467 0.7245 0.2999 31822TIP3 H160571 6.656 5.774 14.151 -1.9126 -0.0107 0.6581 31822TIP3 H260572 6.766 5.793 0.019 0.7441 0.7046 -2.2220 31823TIP3 OH260573 9.704 7.899 11.653 0.4015 -0.1579 0.1211 31823TIP3 H160574 9.772 7.836 11.632 -0.2643 -0.8132 -0.1225 31823TIP3 H260575 9.727 7.932 11.740 1.2297 -0.0841 -0.1250 31824TIP3 OH260576 3.113 4.658 14.117 0.5742 -0.6738 0.0528 31824TIP3 H160577 3.065 4.611 14.050 0.6143 0.4748 -0.8145 31824TIP3 H260578 3.060 4.736 14.134 1.4431 -0.0746 0.0774 31825TIP3 OH260579 4.012 7.791 9.237 -0.9315 0.1469 -0.1841 31825TIP3 H160580 3.972 7.709 9.208 -1.8400 0.6259 -0.3488 31825TIP3 H260581 4.021 7.782 9.332 1.9579 -1.3928 -0.5050 31826TIP3 OH260582 3.775 8.751 13.717 0.0175 -0.2685 -0.1828 31826TIP3 H160583 3.691 8.727 13.677 -1.1739 0.3190 1.8078 31826TIP3 H260584 3.818 8.806 13.651 -1.3750 -0.1903 -1.0618 31827TIP3 OH260585 4.271 4.424 4.363 -0.0453 0.6285 0.1913 31827TIP3 H160586 4.298 4.509 4.398 3.0064 0.2537 -0.9272 31827TIP3 H260587 4.343 4.365 4.384 -0.3825 -0.7824 -2.2078 31828TIP3 OH260588 5.430 3.774 1.184 -0.3534 0.3405 0.0060 31828TIP3 H160589 5.389 3.729 1.258 0.4729 -1.1821 -0.4301 31828TIP3 H260590 5.359 3.825 1.146 -1.3916 -0.7568 0.4032 31829TIP3 OH260591 10.634 7.562 13.644 -0.9615 0.0710 -0.1632 31829TIP3 H160592 10.688 7.494 13.683 1.7830 1.0630 -1.9339 31829TIP3 H260593 10.584 7.518 13.575 0.5467 -0.2596 -1.0832 31830TIP3 OH260594 4.351 5.131 9.495 -0.1785 -0.3839 0.5742 31830TIP3 H160595 4.404 5.146 9.573 0.1430 -0.7398 0.4260 31830TIP3 H260596 4.261 5.134 9.526 -0.0706 0.1313 0.8436 31831TIP3 OH260597 7.921 4.378 3.710 -0.3066 -0.2128 0.0519 31831TIP3 H160598 7.924 4.289 3.744 -0.6390 0.0519 0.8105 31831TIP3 H260599 7.868 4.372 3.631 -1.6584 -0.4539 0.9366 31832TIP3 OH260600 3.933 8.171 3.919 -0.1366 -0.2402 0.4086 31832TIP3 H160601 3.988 8.215 3.854 0.6740 -0.9692 0.5825 31832TIP3 H260602 3.992 8.111 3.964 -0.8630 -0.3302 1.2844 31833TIP3 OH260603 0.669 5.920 13.452 0.2566 0.1165 0.1321 31833TIP3 H160604 0.656 6.013 13.431 1.8491 0.0782 -1.2150 31833TIP3 H260605 0.693 5.880 13.369 -1.3044 -1.7238 0.4993 31834TIP3 OH260606 11.627 1.335 12.453 0.0315 -0.5595 0.0621 31834TIP3 H160607 11.541 1.369 12.477 0.4223 -0.0101 0.7413 31834TIP3 H260608 11.628 1.245 12.487 -0.8037 -1.0933 -1.2529 31835TIP3 OH260609 3.239 12.000 10.488 -0.2539 0.1496 0.8846 31835TIP3 H160610 3.265 12.085 10.525 -0.0693 0.5479 -0.1312 31835TIP3 H260611 3.315 11.944 10.503 -0.0217 0.4228 0.7503 31836TIP3 OH260612 10.250 3.506 5.093 -0.3261 0.1237 -0.1983 31836TIP3 H160613 10.163 3.527 5.125 -1.1991 -1.4065 -1.4385 31836TIP3 H260614 10.308 3.567 5.139 -2.0693 1.4306 0.3616 31837TIP3 OH260615 10.117 5.507 11.281 0.1418 -0.0691 -0.2017 31837TIP3 H160616 10.197 5.465 11.252 1.2168 1.3677 0.5258 31837TIP3 H260617 10.090 5.562 11.207 0.6374 0.5256 0.0506 31838TIP3 OH260618 7.433 3.432 0.979 0.4221 -0.2016 -0.2887 31838TIP3 H160619 7.429 3.525 0.958 -0.6333 0.0422 0.8442 31838TIP3 H260620 7.510 3.422 1.035 -0.9754 0.5542 1.9064 31839TIP3 OH260621 5.229 11.164 12.112 0.2781 0.3579 0.0270 31839TIP3 H160622 5.176 11.181 12.034 -0.1160 0.3105 0.2829 31839TIP3 H260623 5.196 11.080 12.145 -0.5457 1.0735 1.0651 31840TIP3 OH260624 9.819 4.351 0.845 0.8150 0.0443 0.9350 31840TIP3 H160625 9.844 4.337 0.753 0.1792 -0.7717 0.8752 31840TIP3 H260626 9.733 4.311 0.852 0.4594 0.9187 1.6724 31841TIP3 OH260627 8.221 3.630 9.192 0.1170 0.4285 0.1577 31841TIP3 H160628 8.127 3.641 9.180 0.1774 1.4098 0.4946 31841TIP3 H260629 8.242 3.550 9.144 -0.6830 0.8848 -0.9977 31842TIP3 OH260630 3.255 2.451 10.068 0.0252 0.4752 0.8888 31842TIP3 H160631 3.271 2.447 9.974 0.5508 2.1080 0.8832 31842TIP3 H260632 3.254 2.359 10.096 1.3701 0.0114 -0.4492 31843TIP3 OH260633 3.919 3.120 5.020 -0.1764 -0.4475 0.5828 31843TIP3 H160634 4.013 3.114 5.038 -0.3491 0.2740 1.8400 31843TIP3 H260635 3.889 3.192 5.076 -0.9268 1.4741 -2.0877 31844TIP3 OH260636 4.919 10.070 12.452 0.3752 -0.3649 0.0269 31844TIP3 H160637 4.964 10.009 12.394 -0.1302 0.4057 -1.2083 31844TIP3 H260638 4.837 10.090 12.408 -0.5925 -0.6890 1.6041 31845TIP3 OH260639 5.899 6.353 13.162 -0.2122 0.0460 0.3450 31845TIP3 H160640 5.807 6.356 13.138 0.0980 -0.5950 -1.0660 31845TIP3 H260641 5.904 6.394 13.248 -1.8617 -0.2665 0.6113 31846TIP3 OH260642 1.766 5.057 1.517 -0.5640 0.0934 -0.0032 31846TIP3 H160643 1.700 5.048 1.585 -0.1369 -0.1687 0.3817 31846TIP3 H260644 1.837 5.107 1.557 0.3889 -1.4067 0.2854 31847TIP3 OH260645 4.790 9.693 9.414 -0.3049 0.0532 -0.2724 31847TIP3 H160646 4.837 9.683 9.496 0.3165 -1.2590 -0.7704 31847TIP3 H260647 4.766 9.786 9.411 -2.4176 -0.2749 2.5004 31848TIP3 OH260648 11.801 6.384 1.181 0.0907 0.0120 0.3222 31848TIP3 H160649 11.736 6.452 1.160 2.1487 2.2168 0.6393 31848TIP3 H260650 11.753 6.302 1.172 -2.4903 1.4637 -0.3256 31849TIP3 OH260651 6.930 10.164 3.826 0.0682 0.5813 -0.5370 31849TIP3 H160652 6.850 10.172 3.774 0.3603 3.7122 -0.6606 31849TIP3 H260653 6.939 10.070 3.841 -2.8916 0.0250 -1.6342 31850TIP3 OH260654 4.498 1.796 9.707 0.2652 -0.0661 -0.3777 31850TIP3 H160655 4.526 1.739 9.635 1.6039 1.9198 -1.4996 31850TIP3 H260656 4.575 1.850 9.726 -1.3316 2.2993 -0.2801 31851TIP3 OH260657 5.268 3.334 12.597 0.6245 -0.2941 0.3924 31851TIP3 H160658 5.269 3.415 12.648 -0.8752 -0.3632 0.5549 31851TIP3 H260659 5.232 3.269 12.658 0.2235 -0.7052 -0.2815 31852TIP3 OH260660 9.707 11.448 10.630 0.1065 0.5342 0.0468 31852TIP3 H160661 9.716 11.382 10.699 1.2441 -0.1379 -0.7031 31852TIP3 H260662 9.749 11.526 10.667 -0.1245 0.4700 0.4594 31853TIP3 OH260663 7.177 11.779 12.765 -0.1195 -0.7707 -0.2298 31853TIP3 H160664 7.119 11.814 12.831 -0.3097 -0.7662 -0.3985 31853TIP3 H260665 7.230 11.714 12.811 0.2637 -0.2347 0.0955 31854TIP3 OH260666 5.172 3.126 4.755 -0.0429 -0.5445 -0.2771 31854TIP3 H160667 5.079 3.148 4.752 0.1294 0.4531 0.8408 31854TIP3 H260668 5.181 3.075 4.836 0.7947 1.6185 1.0666 31855TIP3 OH260669 1.937 4.338 1.781 0.7777 -0.4090 0.2238 31855TIP3 H160670 1.907 4.345 1.690 1.0111 2.0412 0.2749 31855TIP3 H260671 1.867 4.376 1.833 1.1212 -0.8053 0.9953 31856TIP3 OH260672 2.443 1.561 13.234 -0.2768 -0.1445 0.1337 31856TIP3 H160673 2.362 1.532 13.192 -0.1845 -0.1565 -0.0336 31856TIP3 H260674 2.417 1.577 13.325 -0.3158 -0.7997 0.2448 31857TIP3 OH260675 0.995 5.385 1.073 0.1904 -0.5176 0.1320 31857TIP3 H160676 1.059 5.316 1.091 -0.3672 -1.4038 -1.0935 31857TIP3 H260677 1.001 5.444 1.148 0.8041 -1.8206 1.1508 31858TIP3 OH260678 9.183 0.523 11.901 0.3065 -0.1610 -0.0338 31858TIP3 H160679 9.137 0.453 11.854 -0.3967 1.3208 -1.6711 31858TIP3 H260680 9.259 0.542 11.846 0.3156 0.5622 0.2226 31859TIP3 OH260681 2.337 8.032 0.596 0.5655 0.0733 -0.0314 31859TIP3 H160682 2.418 7.984 0.580 0.4617 -1.2916 2.8685 31859TIP3 H260683 2.269 7.979 0.555 0.7075 -1.1323 1.2322 31860TIP3 OH260684 10.148 11.298 10.019 -0.4592 0.1659 0.1836 31860TIP3 H160685 10.237 11.264 10.021 -0.7173 -0.4956 1.2823 31860TIP3 H260686 10.151 11.371 9.957 0.2875 -1.3714 -1.7331 31861TIP3 OH260687 8.854 8.383 3.689 -0.2783 0.2495 -0.1388 31861TIP3 H160688 8.852 8.291 3.717 -0.0546 0.0633 -0.7186 31861TIP3 H260689 8.917 8.424 3.747 -1.3280 0.3317 0.9853 31862TIP3 OH260690 6.138 0.377 0.907 -0.1891 0.0013 0.3842 31862TIP3 H160691 6.161 0.319 0.834 0.4891 -0.1688 0.7262 31862TIP3 H260692 6.139 0.465 0.869 1.3924 0.0360 0.4571 31863TIP3 OH260693 2.836 9.571 4.318 -0.2689 -0.0461 0.0445 31863TIP3 H160694 2.853 9.644 4.378 0.8325 2.3103 -2.8467 31863TIP3 H260695 2.782 9.510 4.368 1.8673 0.8762 3.9082 31864TIP3 OH260696 8.372 8.971 2.770 0.0180 0.6083 0.1518 31864TIP3 H160697 8.390 9.001 2.681 1.7740 -1.8672 -0.4500 31864TIP3 H260698 8.459 8.960 2.809 -0.7018 0.8749 1.9047 31865TIP3 OH260699 2.779 8.372 0.245 -0.0621 0.5070 0.1299 31865TIP3 H160700 2.769 8.466 0.231 1.2350 0.5613 -0.6325 31865TIP3 H260701 2.782 8.361 0.340 1.1314 1.4028 0.2091 31866TIP3 OH260702 5.636 3.668 13.266 -0.1379 -0.3638 -0.2051 31866TIP3 H160703 5.670 3.633 13.183 1.1934 0.3215 0.0176 31866TIP3 H260704 5.612 3.759 13.245 -1.4509 -0.6986 -0.2419 31867TIP3 OH260705 2.981 2.181 3.599 0.9367 -0.1103 0.0000 31867TIP3 H160706 2.983 2.205 3.506 0.1283 1.2239 0.2963 31867TIP3 H260707 3.017 2.257 3.644 1.0088 -0.6132 0.8085 31868TIP3 OH260708 9.005 7.959 8.997 -0.3310 0.3518 -0.3334 31868TIP3 H160709 8.942 7.971 8.926 -0.4302 -2.1019 -0.7493 31868TIP3 H260710 9.040 8.046 9.013 -3.5300 1.8014 -0.3368 31869TIP3 OH260711 0.980 0.042 5.310 -0.2787 -0.8061 -0.7139 31869TIP3 H160712 1.021 0.019 5.226 0.3557 -0.3978 -0.5159 31869TIP3 H260713 1.050 0.079 5.362 -0.9923 0.3259 -0.5350 31870TIP3 OH260714 4.791 1.306 12.858 -0.7181 -0.0389 -0.0049 31870TIP3 H160715 4.813 1.217 12.832 -1.3508 -0.6011 1.3051 31870TIP3 H260716 4.875 1.348 12.877 -0.1770 0.5131 -3.0946 31871TIP3 OH260717 7.140 10.447 1.827 0.2780 -0.2746 -0.1338 31871TIP3 H160718 7.141 10.374 1.888 -1.0873 -1.6896 -1.7090 31871TIP3 H260719 7.049 10.450 1.795 -0.0332 2.8668 0.7107 31872TIP3 OH260720 5.363 10.733 10.749 0.5163 0.1135 -0.2337 31872TIP3 H160721 5.429 10.665 10.764 -2.7231 -3.0813 1.2057 31872TIP3 H260722 5.349 10.773 10.835 1.0188 1.2810 -0.6750 31873TIP3 OH260723 5.722 7.654 2.950 0.3747 -0.0033 0.2530 31873TIP3 H160724 5.741 7.746 2.967 0.1016 0.2164 -0.5957 31873TIP3 H260725 5.781 7.606 3.009 0.8235 0.7072 0.3904 31874TIP3 OH260726 9.139 11.297 2.662 0.3384 0.5814 0.0055 31874TIP3 H160727 9.055 11.280 2.618 -0.6756 2.0775 1.2556 31874TIP3 H260728 9.167 11.382 2.628 2.1682 -0.5443 -1.5063 31875TIP3 OH260729 3.192 6.866 12.396 0.3782 -0.5463 -0.7177 31875TIP3 H160730 3.167 6.786 12.350 2.7296 -0.4437 -2.4040 31875TIP3 H260731 3.283 6.850 12.423 0.9489 1.5567 -1.2198 31876TIP3 OH260732 1.234 9.906 5.009 0.2979 -0.1113 0.2797 31876TIP3 H160733 1.144 9.876 5.025 0.1874 -0.3162 -0.6788 31876TIP3 H260734 1.287 9.857 5.072 -0.0437 -1.3927 -0.3745 31877TIP3 OH260735 11.525 11.308 0.284 -0.0332 -0.2730 0.5218 31877TIP3 H160736 11.547 11.401 0.284 2.7886 -0.8186 -1.7375 31877TIP3 H260737 11.602 11.264 0.320 -1.0301 -1.7958 0.9160 31878TIP3 OH260738 10.305 8.511 13.913 -0.4026 0.8441 -0.2841 31878TIP3 H160739 10.292 8.559 13.831 -0.6142 1.2628 -0.0078 31878TIP3 H260740 10.362 8.438 13.889 0.3644 1.5245 -0.6119 31879TIP3 OH260741 0.072 5.175 10.690 -0.3981 0.2929 0.3742 31879TIP3 H160742 0.039 5.231 10.620 -1.7614 0.0831 0.8326 31879TIP3 H260743 0.148 5.222 10.724 0.6430 0.1603 -1.5756 31880TIP3 OH260744 1.564 5.633 1.378 0.6287 -0.1660 -0.2927 31880TIP3 H160745 1.503 5.699 1.412 1.6533 0.1244 1.0323 31880TIP3 H260746 1.560 5.561 1.441 0.4018 -0.8898 -1.1076 31881TIP3 OH260747 0.719 5.647 1.076 -0.2693 0.2783 -0.1919 31881TIP3 H160748 0.782 5.668 1.007 0.0656 1.0010 0.3204 31881TIP3 H260749 0.773 5.613 1.148 -0.6365 -0.6885 -0.3567 31882TIP3 OH260750 8.218 7.905 3.186 -0.5587 0.3576 -0.8834 31882TIP3 H160751 8.290 7.850 3.218 -0.4782 1.2960 0.6823 31882TIP3 H260752 8.182 7.857 3.112 0.8533 -0.7645 -0.8932 31883TIP3 OH260753 3.898 7.291 5.595 -0.3621 -0.3181 0.2554 31883TIP3 H160754 3.992 7.300 5.579 -0.5367 -0.0530 -0.7066 31883TIP3 H260755 3.858 7.300 5.508 -1.3890 1.0275 0.8386 31884TIP3 OH260756 0.398 2.054 11.116 0.5571 0.6556 0.2948 31884TIP3 H160757 0.487 2.065 11.149 0.6994 2.0716 -0.5041 31884TIP3 H260758 0.402 2.081 11.024 -0.1388 -1.8583 -0.5476 31885TIP3 OH260759 8.143 1.935 0.633 0.6403 -0.2928 -0.2996 31885TIP3 H160760 8.153 1.863 0.695 2.2668 1.1522 1.2501 31885TIP3 H260761 8.063 1.980 0.659 0.4630 -0.6348 -0.2656 31886TIP3 OH260762 8.166 8.282 11.330 0.3366 0.3878 0.1226 31886TIP3 H160763 8.100 8.325 11.384 1.3155 -0.1727 1.8313 31886TIP3 H260764 8.132 8.289 11.241 -1.9584 0.2166 0.9315 31887TIP3 OH260765 9.067 9.131 14.231 -0.1211 0.1840 -0.7126 31887TIP3 H160766 9.054 9.211 0.049 -1.0804 1.1351 -2.3476 31887TIP3 H260767 9.145 9.150 14.178 0.5662 -0.5928 -0.0093 31888TIP3 OH260768 1.522 5.568 12.600 -0.5047 -0.7009 0.1572 31888TIP3 H160769 1.559 5.588 12.686 -1.5485 1.2278 0.2089 31888TIP3 H260770 1.582 5.504 12.562 0.5546 -0.7800 1.8910 31889TIP3 OH260771 0.965 10.998 13.224 0.1227 0.3246 0.1770 31889TIP3 H160772 0.915 11.072 13.190 -0.6815 0.0894 0.8021 31889TIP3 H260773 1.036 11.039 13.273 1.6239 0.6657 -2.1551 31890TIP3 OH260774 1.793 6.889 10.964 -0.3158 0.2744 -0.4835 31890TIP3 H160775 1.724 6.948 10.934 0.3042 0.6073 -1.2897 31890TIP3 H260776 1.874 6.937 10.949 0.0434 1.8067 4.5398 31891TIP3 OH260777 3.776 12.059 12.656 -0.2298 0.3464 -0.6582 31891TIP3 H160778 3.749 12.005 12.730 2.6186 0.3065 0.4566 31891TIP3 H260779 3.753 12.148 12.681 -1.8218 0.0724 -1.0181 31892TIP3 OH260780 0.227 8.898 3.993 0.2252 -0.0368 -0.7739 31892TIP3 H160781 0.309 8.883 3.947 -0.4188 -0.0220 -1.9440 31892TIP3 H260782 0.254 8.919 4.083 1.4619 -0.7939 -0.9405 31893TIP3 OH260783 7.526 7.023 1.085 0.3244 -0.2609 0.1369 31893TIP3 H160784 7.595 6.962 1.060 1.0724 -0.1250 1.7268 31893TIP3 H260785 7.469 6.973 1.143 0.1362 0.1450 0.3096 31894TIP3 OH260786 1.045 0.343 10.664 0.0429 -0.1920 -0.0964 31894TIP3 H160787 1.103 0.416 10.643 0.8400 -0.9139 -0.4486 31894TIP3 H260788 0.998 0.325 10.582 0.6581 -0.7801 -0.3328 31895TIP3 OH260789 3.900 2.165 3.206 0.1951 0.0553 -0.1534 31895TIP3 H160790 3.830 2.147 3.269 0.0680 -1.5499 -0.6957 31895TIP3 H260791 3.965 2.215 3.255 -0.4357 -0.1461 0.9172 31896TIP3 OH260792 12.004 6.177 0.864 -0.5221 0.2722 -0.1212 31896TIP3 H160793 12.064 6.205 0.933 -0.1109 -0.3702 -0.2086 31896TIP3 H260794 11.951 6.254 0.846 1.6538 1.5364 -1.5195 31897TIP3 OH260795 9.835 11.729 1.918 0.0834 -0.0912 0.3249 31897TIP3 H160796 9.888 11.733 1.997 -1.0130 -0.6473 1.1183 31897TIP3 H260797 9.881 11.667 1.861 0.5528 -0.1667 0.7818 31898TIP3 OH260798 9.408 7.426 12.460 0.1007 -0.3190 -0.1250 31898TIP3 H160799 9.325 7.380 12.448 -1.4176 1.7716 1.6119 31898TIP3 H260800 9.384 7.518 12.468 2.2533 0.1315 2.9652 31899TIP3 OH260801 6.015 12.033 10.500 -0.9547 -0.2712 0.9239 31899TIP3 H160802 5.983 11.981 10.573 -2.9777 -1.1975 -0.5352 31899TIP3 H260803 6.031 11.970 10.430 -1.2163 0.8077 -0.1535 31900TIP3 OH260804 3.044 1.216 0.764 -0.2202 -0.0359 0.5980 31900TIP3 H160805 2.960 1.256 0.786 -0.5742 -0.6691 0.4233 31900TIP3 H260806 3.062 1.246 0.675 0.5551 1.4341 1.2252 31901TIP3 OH260807 3.114 12.204 11.651 -0.3859 -0.2613 -0.4368 31901TIP3 H160808 3.041 12.157 11.610 -0.7541 -1.4447 1.4633 31901TIP3 H260809 3.082 0.033 11.658 -0.4634 -0.0983 -2.2996 31902TIP3 OH260810 2.087 9.651 4.203 0.1085 -0.0584 -0.2627 31902TIP3 H160811 2.099 9.608 4.287 -1.4648 2.1926 1.2269 31902TIP3 H260812 2.176 9.670 4.173 0.6948 -1.0098 0.8066 31903TIP3 OH260813 1.731 8.306 1.754 0.2583 0.2934 0.0501 31903TIP3 H160814 1.823 8.325 1.770 0.6802 -0.8154 -0.9188 31903TIP3 H260815 1.684 8.373 1.803 1.5855 1.4203 -0.1640 31904TIP3 OH260816 0.799 10.094 3.209 0.1563 0.2307 0.8259 31904TIP3 H160817 0.826 10.003 3.222 1.3232 0.6024 1.1040 31904TIP3 H260818 0.704 10.092 3.217 -0.0178 -1.2724 -1.0364 31905TIP3 OH260819 3.220 1.417 12.599 -0.5682 0.0233 -0.8127 31905TIP3 H160820 3.132 1.386 12.617 0.0619 0.0213 2.9644 31905TIP3 H260821 3.208 1.508 12.570 -1.7930 0.0487 -0.2589 31906TIP3 OH260822 8.426 9.513 12.333 -0.0181 -0.4131 -0.4710 31906TIP3 H160823 8.450 9.422 12.314 0.6903 -0.1019 -1.1186 31906TIP3 H260824 8.422 9.555 12.247 -0.6006 0.1141 -0.1982 31907TIP3 OH260825 6.989 11.920 11.978 0.6120 0.1713 -0.3816 31907TIP3 H160826 6.902 11.887 11.956 0.5254 0.3407 -0.2918 31907TIP3 H260827 7.007 11.986 11.912 -0.1324 1.5147 0.7060 31908TIP3 OH260828 4.333 7.765 5.233 0.0003 -0.4895 -0.5827 31908TIP3 H160829 4.363 7.796 5.148 -0.2545 0.0239 -0.4916 31908TIP3 H260830 4.339 7.669 5.228 -3.3381 -0.7538 -2.4790 31909TIP3 OH260831 2.365 0.406 12.264 -0.1284 0.4426 -0.3357 31909TIP3 H160832 2.347 0.373 12.351 -1.4422 -0.5484 -0.9594 31909TIP3 H260833 2.371 0.328 12.208 2.8521 0.8692 -0.8350 31910TIP3 OH260834 3.731 11.195 3.249 0.6803 0.2966 0.3654 31910TIP3 H160835 3.715 11.275 3.199 -0.8589 0.2162 0.6649 31910TIP3 H260836 3.757 11.130 3.184 -2.5505 -0.1729 -0.6234 31911TIP3 OH260837 1.305 11.296 11.570 0.3784 -0.0910 -0.4262 31911TIP3 H160838 1.396 11.325 11.563 0.3294 -0.2470 -2.1831 31911TIP3 H260839 1.295 11.231 11.499 -0.9001 -0.6071 0.1974 31912TIP3 OH260840 9.826 3.826 9.663 -0.1475 1.1171 0.0707 31912TIP3 H160841 9.828 3.885 9.738 -0.8542 1.0431 0.1527 31912TIP3 H260842 9.869 3.875 9.592 -0.8015 1.7538 0.1149 31913TIP3 OH260843 5.626 3.886 11.391 0.4187 -0.8745 -0.7777 31913TIP3 H160844 5.574 3.957 11.353 1.3344 0.2945 0.0910 31913TIP3 H260845 5.572 3.808 11.377 -0.6961 -0.0044 -1.6036 31914TIP3 OH260846 11.185 12.077 12.994 -0.0913 -0.5643 0.7226 31914TIP3 H160847 11.205 12.153 12.940 -1.3128 -1.3040 -0.8605 31914TIP3 H260848 11.224 12.003 12.947 -0.5835 -1.1517 1.2123 31915TIP3 OH260849 8.845 11.821 0.376 0.4754 0.0320 -0.2644 31915TIP3 H160850 8.797 11.776 0.307 -0.6984 1.1667 -0.2264 31915TIP3 H260851 8.909 11.875 0.330 2.0087 -1.7174 -0.3053 31916TIP3 OH260852 5.919 6.131 9.553 -0.1016 0.1378 0.1082 31916TIP3 H160853 5.908 6.062 9.488 0.0023 -0.8123 1.0781 31916TIP3 H260854 5.893 6.211 9.507 -0.0031 -0.4978 -1.1050 31917TIP3 OH260855 10.070 9.338 13.304 0.1519 -0.6820 -0.6778 31917TIP3 H160856 10.065 9.302 13.216 0.6156 -1.1845 -0.5099 31917TIP3 H260857 10.155 9.382 13.307 0.4905 -1.3422 -0.2461 31918TIP3 OH260858 5.302 2.643 2.486 0.4201 -0.0331 0.3038 31918TIP3 H160859 5.275 2.576 2.549 1.9316 -1.1468 -0.1833 31918TIP3 H260860 5.345 2.594 2.416 -1.3468 1.1410 -1.7422 31919TIP3 OH260861 7.568 9.203 10.086 0.2150 0.6415 -0.2829 31919TIP3 H160862 7.574 9.247 10.171 2.8833 0.6310 -0.3702 31919TIP3 H260863 7.523 9.121 10.105 -1.1003 1.5593 0.6880 31920TIP3 OH260864 11.878 5.109 0.322 -0.0131 0.4153 -0.5634 31920TIP3 H160865 11.924 5.192 0.313 1.7633 -0.1836 1.8469 31920TIP3 H260866 11.903 5.060 0.244 1.8984 0.8790 -0.3015 31921TIP3 OH260867 11.189 0.841 4.713 0.0658 -0.6856 0.2513 31921TIP3 H160868 11.126 0.823 4.643 -0.8128 0.7083 0.6395 31921TIP3 H260869 11.252 0.769 4.708 -0.3411 -0.9670 -1.5438 31922TIP3 OH260870 5.178 0.407 0.237 -0.0326 -0.3491 -0.1007 31922TIP3 H160871 5.096 0.365 0.212 0.3072 -1.1569 0.1023 31922TIP3 H260872 5.151 0.484 0.288 -0.6627 -0.4229 -0.3101 31923TIP3 OH260873 7.957 3.323 13.189 0.6249 -0.1674 -0.0117 31923TIP3 H160874 7.939 3.242 13.237 0.7239 -0.7096 -0.8514 31923TIP3 H260875 7.871 3.353 13.159 0.6951 -0.6186 -0.6979 31924TIP3 OH260876 6.085 1.624 11.769 -0.3814 -0.3172 -0.0573 31924TIP3 H160877 6.036 1.544 11.756 -0.0225 -0.3461 -1.3977 31924TIP3 H260878 6.086 1.637 11.864 -1.2913 -1.3472 0.1076 31925TIP3 OH260879 5.800 9.182 4.364 -0.1371 -0.0590 -0.1442 31925TIP3 H160880 5.865 9.112 4.358 0.5795 0.6726 -1.3363 31925TIP3 H260881 5.793 9.216 4.275 -1.2182 0.7280 0.2188 31926TIP3 OH260882 11.009 8.868 10.215 0.0918 0.1739 -0.1908 31926TIP3 H160883 10.971 8.945 10.256 -1.6966 -0.3431 -0.8073 31926TIP3 H260884 11.038 8.898 10.129 1.5218 0.6536 0.4154 31927TIP3 OH260885 1.166 4.791 11.101 -0.0266 -0.0756 0.1918 31927TIP3 H160886 1.146 4.802 11.009 -1.3992 -0.5247 0.4143 31927TIP3 H260887 1.162 4.880 11.137 -0.0654 0.0291 -0.0686 31928TIP3 OH260888 8.930 10.411 3.784 -0.6422 0.0212 -0.2205 31928TIP3 H160889 8.881 10.379 3.708 0.3243 1.2602 -1.4008 31928TIP3 H260890 8.944 10.504 3.767 0.9185 -0.0030 0.7553 31929TIP3 OH260891 12.252 1.983 13.574 0.0018 0.0288 -0.1775 31929TIP3 H160892 0.045 1.975 13.495 -2.0523 1.4888 -1.8850 31929TIP3 H260893 12.239 1.893 13.603 2.7806 -0.3998 0.0004 31930TIP3 OH260894 11.574 0.414 0.719 -0.5371 -0.3649 -0.0909 31930TIP3 H160895 11.657 0.454 0.744 0.1361 -1.4771 -0.4886 31930TIP3 H260896 11.545 0.369 0.798 -0.5866 -0.2724 -0.0559 31931TIP3 OH260897 7.460 7.340 3.251 0.6037 0.0052 0.0646 31931TIP3 H160898 7.397 7.376 3.314 0.6352 -1.1609 0.7916 31931TIP3 H260899 7.521 7.411 3.234 -0.8045 1.1282 -0.5463 31932TIP3 OH260900 6.544 4.481 11.247 0.5451 0.1542 0.5612 31932TIP3 H160901 6.639 4.481 11.232 0.3070 0.2048 -1.0476 31932TIP3 H260902 6.518 4.572 11.234 0.4843 0.5251 2.7548 31933TIP3 OH260903 6.286 6.314 10.461 -0.1253 0.4570 0.2349 31933TIP3 H160904 6.284 6.218 10.452 0.5537 0.5028 -0.5792 31933TIP3 H260905 6.210 6.335 10.515 -0.2113 -0.5551 0.5269 31934TIP3 OH260906 0.982 8.415 13.014 -0.0619 0.3311 -0.6832 31934TIP3 H160907 0.912 8.467 12.975 1.4857 2.1531 -1.1722 31934TIP3 H260908 0.945 8.327 13.021 -2.1209 1.0524 -1.6108 31935TIP3 OH260909 7.713 0.811 1.169 -0.2964 -0.0362 0.3212 31935TIP3 H160910 7.750 0.724 1.155 -1.8082 -0.6313 -0.2453 31935TIP3 H260911 7.787 0.871 1.158 0.5693 -1.1800 -0.3403 31936TIP3 OH260912 10.226 6.900 13.695 -0.3722 -0.3940 0.0590 31936TIP3 H160913 10.134 6.901 13.670 -0.0866 3.1348 -1.4263 31936TIP3 H260914 10.227 6.932 13.785 -0.5737 0.0033 -0.0793 31937TIP3 OH260915 2.218 8.715 1.103 0.3150 -0.3900 -0.7148 31937TIP3 H160916 2.247 8.780 1.039 0.2534 1.3686 0.9578 31937TIP3 H260917 2.292 8.655 1.111 1.6356 1.2520 -0.0735 31938TIP3 OH260918 7.691 6.941 10.895 0.2551 -0.0690 -0.1833 31938TIP3 H160919 7.668 6.874 10.959 2.0602 0.2883 0.9198 31938TIP3 H260920 7.634 6.924 10.820 0.1207 -2.3360 0.3676 31939TIP3 OH260921 6.662 3.939 0.221 -0.0495 -0.0620 -1.1107 31939TIP3 H160922 6.675 3.952 0.315 -3.5188 0.0993 -0.5439 31939TIP3 H260923 6.574 3.970 0.204 0.0874 -1.0613 -4.2587 31940TIP3 OH260924 7.195 8.355 11.271 0.4522 -0.0578 0.0587 31940TIP3 H160925 7.268 8.386 11.218 0.5152 -0.6736 -0.2220 31940TIP3 H260926 7.194 8.413 11.347 1.5365 -0.3409 0.3099 31941TIP3 OH260927 10.659 3.275 1.562 0.0545 0.2635 -1.0012 31941TIP3 H160928 10.752 3.253 1.555 0.0312 0.6049 -2.8750 31941TIP3 H260929 10.624 3.259 1.474 -1.2615 1.8837 -0.8104 31942TIP3 OH260930 8.199 11.270 13.349 0.2095 0.1304 0.1046 31942TIP3 H160931 8.165 11.321 13.422 0.4488 -1.9755 1.7883 31942TIP3 H260932 8.293 11.262 13.366 0.0887 -1.2979 0.1781 31943TIP3 OH260933 0.054 4.912 12.958 -0.7000 -0.1456 -1.3613 31943TIP3 H160934 0.017 4.838 12.908 -1.1178 -0.7065 -0.2522 31943TIP3 H260935 0.093 4.871 13.035 1.7286 0.4999 -2.1864 31944TIP3 OH260936 2.434 8.196 10.384 0.1714 -0.1609 -0.6501 31944TIP3 H160937 2.441 8.267 10.447 -0.8157 -0.3372 -0.3191 31944TIP3 H260938 2.347 8.158 10.400 1.5543 -3.0110 0.8343 31945TIP3 OH260939 0.159 1.257 4.551 0.2276 0.5415 -0.0561 31945TIP3 H160940 0.087 1.204 4.517 -0.0305 -0.1135 1.4324 31945TIP3 H260941 0.130 1.285 4.638 1.3393 1.1566 0.1417 31946TIP3 OH260942 8.302 8.495 4.832 -0.0904 0.0568 -0.6701 31946TIP3 H160943 8.261 8.580 4.814 -0.8062 0.6233 2.7794 31946TIP3 H260944 8.348 8.509 4.915 0.7734 -2.6390 -0.6011 31947TIP3 OH260945 2.571 5.459 11.616 -0.0996 0.2481 -0.0708 31947TIP3 H160946 2.626 5.393 11.658 1.1226 1.0202 -0.4230 31947TIP3 H260947 2.496 5.468 11.674 0.8806 0.2918 1.2253 31948TIP3 OH260948 7.725 3.108 9.475 -0.2057 -0.3143 0.7897 31948TIP3 H160949 7.707 3.066 9.559 0.9775 0.9532 1.7213 31948TIP3 H260950 7.639 3.137 9.443 -0.7456 -1.4111 1.2121 31949TIP3 OH260951 6.514 5.608 0.470 0.2061 -0.1326 -0.1511 31949TIP3 H160952 6.459 5.594 0.393 -0.6058 -2.5954 0.7599 31949TIP3 H260953 6.582 5.669 0.441 -2.0371 1.7418 -1.7865 31950TIP3 OH260954 7.316 0.465 13.557 -0.2343 -0.1383 0.3954 31950TIP3 H160955 7.282 0.538 13.505 0.6493 -0.4033 -0.5891 31950TIP3 H260956 7.315 0.497 13.647 0.5018 1.2516 -0.0551 31951TIP3 OH260957 8.541 2.249 11.297 -0.1688 0.2585 -0.5244 31951TIP3 H160958 8.475 2.187 11.266 -0.2085 -0.3688 0.7374 31951TIP3 H260959 8.571 2.293 11.218 -0.5027 -1.0204 -1.4069 31952TIP3 OH260960 7.372 3.975 12.209 -0.5044 0.3006 -0.5812 31952TIP3 H160961 7.447 4.022 12.246 -0.4986 0.3024 -0.5954 31952TIP3 H260962 7.318 4.043 12.170 -1.3897 0.5121 0.9480 31953TIP3 OH260963 10.440 4.720 10.777 -0.1299 -0.1188 -0.1074 31953TIP3 H160964 10.519 4.771 10.759 -0.0897 1.8670 4.2869 31953TIP3 H260965 10.368 4.777 10.752 -0.1586 -0.4388 -0.7688 31954TIP3 OH260966 11.780 0.922 11.854 0.1921 0.0837 0.3077 31954TIP3 H160967 11.705 0.939 11.911 0.8533 -2.9177 2.3037 31954TIP3 H260968 11.760 0.837 11.814 1.0972 0.7702 -1.7432 31955TIP3 OH260969 10.059 5.418 9.397 -0.1123 -0.0007 0.3070 31955TIP3 H160970 10.057 5.474 9.319 -1.4428 0.2000 0.4636 31955TIP3 H260971 10.131 5.356 9.380 1.2922 1.6206 0.0616 31956TIP3 OH260972 2.994 1.212 14.078 0.5066 0.2093 -0.1194 31956TIP3 H160973 2.905 1.183 14.056 0.2898 2.0332 -2.0284 31956TIP3 H260974 3.035 1.136 14.119 -0.2615 -2.5240 -3.9240 31957TIP3 OH260975 8.244 4.787 13.141 0.4095 0.0232 -0.6378 31957TIP3 H160976 8.274 4.829 13.222 0.4958 -1.7356 0.2848 31957TIP3 H260977 8.324 4.753 13.101 0.0919 -1.7338 0.1136 31958TIP3 OH260978 5.733 10.546 13.886 0.0834 0.5480 -0.2348 31958TIP3 H160979 5.821 10.576 13.866 -0.0765 1.0440 -0.2262 31958TIP3 H260980 5.694 10.618 13.937 0.2431 -0.3698 1.2436 31959TIP3 OH260981 2.625 11.673 13.738 0.7666 0.2798 -0.1536 31959TIP3 H160982 2.681 11.751 13.730 -0.1185 0.8010 -1.4620 31959TIP3 H260983 2.538 11.708 13.758 0.8214 -0.5196 1.7179 31960TIP3 OH260984 6.905 2.058 0.694 0.0252 -0.2489 -0.1784 31960TIP3 H160985 6.965 2.089 0.762 -0.4479 -0.5091 0.3690 31960TIP3 H260986 6.952 1.986 0.652 0.0565 -0.5318 0.3266 31961TIP3 OH260987 0.851 1.380 4.313 -0.6436 0.6026 0.5503 31961TIP3 H160988 0.933 1.354 4.270 -0.4695 1.2138 0.5001 31961TIP3 H260989 0.786 1.382 4.242 0.0430 3.4736 -0.1316 31962TIP3 OH260990 8.361 0.625 2.878 0.3904 -0.9807 0.3348 31962TIP3 H160991 8.314 0.704 2.905 1.0254 -0.9528 1.4156 31962TIP3 H260992 8.293 0.566 2.847 -0.1833 -0.3491 0.3667 31963TIP3 OH260993 9.915 10.912 14.007 0.1696 -0.4203 0.2796 31963TIP3 H160994 9.900 10.852 14.079 0.6505 -1.6563 -0.6234 31963TIP3 H260995 9.981 10.869 13.952 -0.2062 0.4591 -0.9099 31964TIP3 OH260996 3.298 9.292 1.378 0.5286 -0.2481 0.0442 31964TIP3 H160997 3.209 9.263 1.397 -0.2530 1.4145 -0.8457 31964TIP3 H260998 3.289 9.386 1.359 2.4525 -0.0773 -0.1942 31965TIP3 OH260999 9.095 0.533 12.594 -0.4143 -0.4908 -0.0337 31965TIP3 H161000 9.087 0.509 12.502 0.3752 -0.9826 0.0183 31965TIP3 H261001 9.162 0.475 12.629 0.6391 0.9232 0.4141 31966TIP3 OH261002 6.480 2.728 4.262 0.1683 -0.6246 0.0386 31966TIP3 H161003 6.460 2.637 4.244 1.6022 -0.6292 -1.6944 31966TIP3 H261004 6.552 2.725 4.325 1.1443 -0.7222 -1.0663 31967TIP3 OH261005 4.340 1.550 10.495 0.6662 0.4634 -0.0961 31967TIP3 H161006 4.321 1.472 10.547 -1.6969 0.6494 -0.5631 31967TIP3 H261007 4.346 1.518 10.405 -1.4625 0.8654 -0.4516 31968TIP3 OH261008 0.798 5.074 2.955 -0.3570 0.0946 0.2411 31968TIP3 H161009 0.861 5.146 2.961 0.1362 -0.3377 0.3770 31968TIP3 H261010 0.837 5.013 2.892 -0.0249 -0.7711 1.2429 31969TIP3 OH261011 9.015 4.792 2.250 0.1927 0.3590 -0.3125 31969TIP3 H161012 8.933 4.748 2.273 0.1699 0.7459 0.3771 31969TIP3 H261013 8.994 4.841 2.171 0.5423 -1.8029 -1.8231 31970TIP3 OH261014 10.014 11.080 2.159 -0.1791 0.4465 -0.3065 31970TIP3 H161015 10.057 11.014 2.104 -1.0128 0.8725 -1.4972 31970TIP3 H261016 9.958 11.129 2.099 -1.2734 0.8019 0.9645 31971TIP3 OH261017 5.018 11.495 9.580 0.3649 -0.0973 0.3381 31971TIP3 H161018 5.047 11.582 9.555 -2.2875 0.5320 -0.9180 31971TIP3 H261019 4.938 11.509 9.630 -1.2781 -1.8147 -1.6304 31972TIP3 OH261020 10.438 9.492 11.558 -0.4996 -0.0033 -0.4839 31972TIP3 H161021 10.351 9.471 11.523 -0.5143 -3.4044 1.1593 31972TIP3 H261022 10.485 9.408 11.555 1.8952 1.1918 0.9518 31973TIP3 OH261023 3.095 10.170 3.295 -0.4544 0.6032 0.7946 31973TIP3 H161024 3.035 10.218 3.238 1.2221 0.6872 -1.0395 31973TIP3 H261025 3.102 10.224 3.373 -0.4046 2.2183 -0.2638 31974TIP3 OH261026 8.257 0.484 13.004 -0.1949 -0.3270 0.2677 31974TIP3 H161027 8.180 0.434 12.979 -2.0549 1.7905 1.3900 31974TIP3 H261028 8.247 0.498 13.098 2.0902 -0.7798 0.6257 31975TIP3 OH261029 5.894 7.225 4.948 0.0279 0.3378 0.1976 31975TIP3 H161030 5.867 7.177 5.027 -2.1137 -0.1302 -0.7365 31975TIP3 H261031 5.979 7.188 4.925 -0.1556 -0.8170 1.2512 31976TIP3 OH261032 6.511 2.597 12.296 0.0269 0.1879 0.0433 31976TIP3 H161033 6.573 2.670 12.291 -1.2351 1.3530 0.6150 31976TIP3 H261034 6.438 2.624 12.241 -2.3496 1.3639 3.3981 31977TIP3 OH261035 0.801 0.658 10.254 0.1188 0.6492 -0.4019 31977TIP3 H161036 0.839 0.721 10.194 -3.0519 2.3007 -0.8805 31977TIP3 H261037 0.777 0.583 10.199 -0.5472 1.1133 -0.7447 31978TIP3 OH261038 6.088 0.317 4.043 0.0330 -0.0660 0.0210 31978TIP3 H161039 6.040 0.246 4.000 -0.8849 0.5843 -0.0794 31978TIP3 H261040 6.163 0.275 4.084 -0.9051 -1.2212 0.6223 31979TIP3 OH261041 9.761 7.852 2.576 0.2830 0.2153 -0.0893 31979TIP3 H161042 9.786 7.768 2.538 1.7968 1.2067 -1.4701 31979TIP3 H261043 9.832 7.911 2.550 -0.2461 1.7026 1.6657 31980TIP3 OH261044 2.157 3.760 13.664 0.1036 0.2716 -0.1539 31980TIP3 H161045 2.079 3.705 13.671 0.1032 0.2255 -0.5421 31980TIP3 H261046 2.200 3.733 13.583 -0.4350 1.5191 -0.8869 31981TIP3 OH261047 1.733 2.955 13.143 0.4912 0.3797 -0.1066 31981TIP3 H161048 1.755 3.033 13.092 -0.3288 0.0868 -0.9373 31981TIP3 H261049 1.816 2.907 13.150 0.5576 0.2448 -1.5050 31982TIP3 OH261050 5.737 11.366 14.041 0.1959 -0.0207 -0.1698 31982TIP3 H161051 5.777 11.442 13.999 -0.7469 0.6959 0.2025 31982TIP3 H261052 5.811 11.310 14.065 0.9663 1.2039 0.3619 31983TIP3 OH261053 9.563 2.518 12.922 -0.0640 -0.2807 0.2665 31983TIP3 H161054 9.485 2.505 12.976 -1.6541 0.3071 -1.7499 31983TIP3 H261055 9.594 2.606 12.945 -0.3992 -0.2491 0.6036 31984TIP3 OH261056 1.457 11.467 4.857 1.0094 -0.2167 0.6927 31984TIP3 H161057 1.449 11.562 4.858 1.2806 -0.1592 -0.6538 31984TIP3 H261058 1.376 11.437 4.816 1.6098 -0.4510 -0.3610 31985TIP3 OH261059 3.563 5.528 9.835 0.1359 -0.1619 0.0835 31985TIP3 H161060 3.650 5.567 9.839 -0.5951 1.4353 2.4249 31985TIP3 H261061 3.505 5.600 9.810 -0.7110 -0.8104 0.1039 31986TIP3 OH261062 10.098 11.020 0.030 -0.8182 0.4932 -0.0244 31986TIP3 H161063 10.149 10.973 14.197 1.5117 0.9590 1.3299 31986TIP3 H261064 10.081 11.105 14.223 1.8271 1.3166 0.3884 31987TIP3 OH261065 0.482 0.209 4.321 -0.5077 0.0557 -1.1278 31987TIP3 H161066 0.492 0.301 4.295 2.2068 -0.1953 -1.1586 31987TIP3 H261067 0.470 0.163 4.238 1.2309 0.0551 -1.4020 31988TIP3 OH261068 7.141 7.667 9.003 -0.2965 -0.2241 -0.0217 31988TIP3 H161069 7.161 7.754 8.970 -0.6519 0.0128 0.3741 31988TIP3 H261070 7.048 7.654 8.983 0.1310 -1.2076 -1.6171 31989TIP3 OH261071 1.001 1.294 1.137 0.0536 0.4251 0.0867 31989TIP3 H161072 1.026 1.310 1.046 -0.8278 0.2245 -0.2025 31989TIP3 H261073 0.930 1.355 1.154 -0.2741 -0.0404 0.4112 31990TIP3 OH261074 3.645 1.610 2.939 0.4666 0.3644 -0.2905 31990TIP3 H161075 3.699 1.647 2.871 1.2781 -0.5722 -0.1854 31990TIP3 H261076 3.693 1.533 2.969 -1.7998 -1.7247 -1.5749 31991TIP3 OH261077 8.454 9.834 0.545 0.4469 -0.2107 0.5779 31991TIP3 H161078 8.512 9.780 0.599 1.6648 1.3581 0.9306 31991TIP3 H261079 8.484 9.924 0.560 -2.8090 0.8440 1.6755 31992TIP3 OH261080 11.040 6.128 1.437 0.0112 0.3736 -0.1952 31992TIP3 H161081 11.035 6.171 1.351 -1.6390 0.8537 0.1094 31992TIP3 H261082 11.054 6.036 1.416 0.4740 0.6060 -0.9557 31993TIP3 OH261083 10.400 2.391 0.209 -0.5108 0.4605 0.2968 31993TIP3 H161084 10.489 2.401 0.175 0.0650 -1.4250 1.1553 31993TIP3 H261085 10.389 2.463 0.270 -0.2931 1.8186 -1.1891 31994TIP3 OH261086 8.569 10.838 12.944 0.2543 -0.1392 0.7009 31994TIP3 H161087 8.612 10.776 13.002 -0.0181 -0.8651 0.1422 31994TIP3 H261088 8.510 10.785 12.891 -0.3388 0.6601 0.5329 31995TIP3 OH261089 8.367 11.498 13.642 0.1790 0.1303 -0.3916 31995TIP3 H161090 8.449 11.490 13.593 0.9608 -1.0376 1.0380 31995TIP3 H261091 8.320 11.569 13.598 1.9360 0.8152 -1.2714 31996TIP3 OH261092 5.699 2.869 3.118 0.7182 -0.0430 -0.4266 31996TIP3 H161093 5.672 2.795 3.063 0.9599 -1.2946 1.0855 31996TIP3 H261094 5.737 2.932 3.056 0.2053 -1.0293 -1.7871 31997TIP3 OH261095 9.516 9.499 12.603 -0.0943 -0.6791 -0.2552 31997TIP3 H161096 9.499 9.502 12.697 0.9929 1.0719 -0.0755 31997TIP3 H261097 9.445 9.549 12.564 1.2440 1.5558 -0.0104 31998TIP3 OH261098 9.225 9.206 13.291 -0.6192 0.1575 0.2764 31998TIP3 H161099 9.183 9.214 13.206 2.9768 0.0188 -1.6653 31998TIP3 H261100 9.224 9.112 13.310 -2.1066 0.2544 0.8672 31999TIP3 OH261101 1.563 6.999 10.896 -0.2510 0.2356 -0.3783 31999TIP3 H161102 1.551 7.089 10.927 1.3842 0.0520 0.9524 31999TIP3 H261103 1.483 6.954 10.921 -0.6975 1.1054 -0.2028 32000TIP3 OH261104 5.978 7.005 3.100 -0.0997 -0.1242 0.2468 32000TIP3 H161105 5.883 7.002 3.089 -0.1204 -1.8137 0.6562 32000TIP3 H261106 6.013 7.012 3.011 -0.5906 0.7368 0.1084 32001TIP3 OH261107 1.614 10.960 9.326 0.2330 -0.2482 -0.1325 32001TIP3 H161108 1.523 10.987 9.313 0.4472 0.9908 0.7885 32001TIP3 H261109 1.620 10.939 9.419 1.1239 0.6811 0.0407 32002TIP3 OH261110 1.704 11.269 0.220 -0.1192 0.3403 0.3412 32002TIP3 H161111 1.799 11.285 0.226 0.4852 -2.7797 1.0165 32002TIP3 H261112 1.681 11.233 0.306 -1.1184 -2.2029 -0.8871 32003TIP3 OH261113 5.483 11.246 12.535 -0.2367 0.3491 -0.1716 32003TIP3 H161114 5.422 11.306 12.492 -0.9378 -0.7773 -0.7985 32003TIP3 H261115 5.441 11.226 12.619 0.1388 0.9474 0.1647 32004TIP3 OH261116 3.560 5.160 10.129 -0.2463 0.6598 -0.1210 32004TIP3 H161117 3.616 5.087 10.155 0.5035 0.7882 -1.2947 32004TIP3 H261118 3.472 5.124 10.129 0.1161 -0.2549 -0.6649 32005TIP3 OH261119 1.146 7.922 12.644 0.2577 -0.5947 -0.2668 32005TIP3 H161120 1.187 7.873 12.572 1.4785 -2.0829 1.3372 32005TIP3 H261121 1.189 8.008 12.641 0.1595 -0.5607 -1.3908 32006TIP3 OH261122 7.691 0.137 0.279 -0.2117 -0.4070 -0.4357 32006TIP3 H161123 7.713 0.045 0.297 -0.9001 -0.2233 1.6039 32006TIP3 H261124 7.598 0.144 0.299 0.2552 1.1469 1.4762 32007TIP3 OH261125 10.670 12.030 9.508 -1.0130 0.0935 -0.7799 32007TIP3 H161126 10.652 11.968 9.578 -0.6222 0.1132 -0.6625 32007TIP3 H261127 10.720 11.980 9.444 -1.1884 0.1331 -0.9496 32008TIP3 OH261128 11.870 0.530 9.643 -0.2819 0.2072 -0.0307 32008TIP3 H161129 11.897 0.489 9.561 -1.5459 -0.9422 0.0763 32008TIP3 H261130 11.942 0.587 9.667 1.1979 -1.2994 -0.6779 32009TIP3 OH261131 5.494 10.186 1.364 0.0979 -0.2501 0.1722 32009TIP3 H161132 5.507 10.219 1.453 -1.0355 1.5841 -0.2746 32009TIP3 H261133 5.479 10.092 1.375 -1.1901 0.1099 2.0730 32010TIP3 OH261134 8.037 11.184 2.034 -0.1089 0.3419 0.6427 32010TIP3 H161135 8.095 11.119 2.074 -0.6784 -1.3565 -1.1733 32010TIP3 H261136 7.956 11.137 2.017 -0.6227 1.5887 -0.5328 32011TIP3 OH261137 2.897 4.300 12.559 -0.6239 0.2643 -0.2421 32011TIP3 H161138 2.985 4.338 12.553 -0.3391 0.6473 3.6768 32011TIP3 H261139 2.895 4.233 12.491 2.8854 -0.1037 -0.1567 32012TIP3 OH261140 3.025 11.106 11.720 0.3787 0.2253 0.5197 32012TIP3 H161141 3.035 11.201 11.726 -0.0742 0.3320 -0.2901 32012TIP3 H261142 2.939 11.094 11.680 1.0492 -0.4982 -0.7585 32013TIP3 OH261143 7.412 9.395 10.888 0.0969 -0.0316 -0.0187 32013TIP3 H161144 7.375 9.477 10.853 3.2396 1.2486 -0.6342 32013TIP3 H261145 7.363 9.326 10.843 -0.7417 1.5375 -1.6435 32014TIP3 OH261146 7.866 2.615 10.847 0.5912 -0.8408 -0.7016 32014TIP3 H161147 7.829 2.703 10.839 0.2062 -1.0032 -0.7193 32014TIP3 H261148 7.835 2.569 10.769 -1.7219 -1.9067 0.7382 32015TIP3 OH261149 7.866 8.536 1.888 0.2628 0.7329 -0.5809 32015TIP3 H161150 7.776 8.569 1.883 -0.2020 -0.1735 1.0936 32015TIP3 H261151 7.879 8.516 1.981 1.9283 0.0956 -0.9215 32016TIP3 OH261152 3.951 7.840 10.314 -0.1440 0.3381 0.7146 32016TIP3 H161153 3.998 7.874 10.238 0.0460 0.3225 0.8226 32016TIP3 H261154 3.952 7.912 10.377 -0.7460 0.5231 0.5081 32017TIP3 OH261155 2.220 9.644 3.586 -0.3266 -0.0340 0.4521 32017TIP3 H161156 2.140 9.671 3.631 -1.3560 -0.4092 -1.0906 32017TIP3 H261157 2.209 9.550 3.572 0.8348 -0.2780 1.0601 32018TIP3 OH261158 4.074 0.961 2.888 0.2386 -0.7557 -0.1824 32018TIP3 H161159 4.063 0.998 2.801 -1.5824 0.0722 0.3473 32018TIP3 H261160 4.133 1.022 2.933 -1.1677 0.5027 0.0525 32019TIP3 OH261161 7.798 11.938 13.262 0.3907 -0.2428 0.0763 32019TIP3 H161162 7.866 11.991 13.304 0.4112 -1.1030 1.1867 32019TIP3 H261163 7.723 11.997 13.255 0.0386 -0.3135 2.3244 32020TIP3 OH261164 5.486 1.489 2.223 -0.4967 -0.1528 0.2916 32020TIP3 H161165 5.452 1.579 2.227 0.7565 0.3943 -0.6326 32020TIP3 H261166 5.432 1.447 2.155 -1.8503 -0.4826 1.5177 32021TIP3 OH261167 2.384 1.723 13.943 -0.0144 -0.7619 -0.2340 32021TIP3 H161168 2.347 1.655 13.886 0.4721 -0.1241 -1.3415 32021TIP3 H261169 2.479 1.709 13.938 0.0055 -1.0692 0.9026 32022TIP3 OH261170 5.642 7.986 13.903 0.0905 0.0978 0.2539 32022TIP3 H161171 5.736 7.995 13.887 0.3398 -3.0028 -0.6093 32022TIP3 H261172 5.601 8.018 13.823 0.4470 0.6788 0.3013 32023TIP3 OH261173 9.786 9.271 1.813 0.1737 0.6286 0.1762 32023TIP3 H161174 9.708 9.252 1.762 -0.2645 -0.9578 1.3803 32023TIP3 H261175 9.830 9.187 1.823 1.2420 1.2332 0.8148 32024TIP3 OH261176 10.748 3.237 0.636 0.0719 0.5728 -0.4138 32024TIP3 H161177 10.808 3.279 0.698 1.7700 -0.2281 -1.4324 32024TIP3 H261178 10.737 3.302 0.567 -0.5981 0.8863 -0.0164 32025TIP3 OH261179 9.800 6.062 10.937 0.3093 0.0593 -0.1640 32025TIP3 H161180 9.830 5.991 10.880 0.6894 -0.3513 0.5309 32025TIP3 H261181 9.706 6.069 10.921 0.5375 0.4676 -1.3986 32026TIP3 OH261182 10.739 3.584 9.468 -0.5350 0.5003 -0.3391 32026TIP3 H161183 10.697 3.633 9.397 1.2756 0.6601 -1.3333 32026TIP3 H261184 10.768 3.503 9.427 1.0372 0.8378 0.0434 32027TIP3 OH261185 3.921 5.135 11.766 -0.2790 0.1172 -0.2173 32027TIP3 H161186 3.999 5.082 11.750 -0.7824 -0.9684 0.8141 32027TIP3 H261187 3.934 5.170 11.854 -0.5053 0.7735 -0.4354 32028TIP3 OH261188 9.112 0.136 12.173 0.1482 -0.5896 -0.2314 32028TIP3 H161189 9.111 0.067 12.240 -0.4182 0.3502 0.7552 32028TIP3 H261190 9.199 0.175 12.181 -0.7071 1.1062 1.6787 32029TIP3 OH261191 10.254 9.127 13.961 -0.3851 0.4085 0.1209 32029TIP3 H161192 10.300 9.072 14.024 0.0967 0.7842 0.1037 32029TIP3 H261193 10.236 9.208 14.008 -3.1916 -0.5790 0.9179 32030TIP3 OH261194 5.829 9.482 1.029 -0.1126 0.0643 0.3272 32030TIP3 H161195 5.917 9.520 1.027 -0.6768 1.3908 -0.2401 32030TIP3 H261196 5.770 9.557 1.033 -1.2314 -0.8105 0.8538 32031TIP3 OH261197 9.453 1.245 14.126 0.3258 0.1592 0.2701 32031TIP3 H161198 9.436 1.268 14.217 0.3837 0.4821 0.2004 32031TIP3 H261199 9.427 1.153 14.119 3.5493 -0.9978 1.5002 32032TIP3 OH261200 2.731 10.071 0.640 0.8793 -0.1847 0.5401 32032TIP3 H161201 2.778 10.034 0.715 -0.6409 0.2375 1.7499 32032TIP3 H261202 2.765 10.023 0.565 2.3492 -0.7247 1.4962 32033TIP3 OH261203 9.035 5.031 13.548 0.4112 -0.3405 -0.2007 32033TIP3 H161204 9.130 5.035 13.537 0.1706 -0.7781 -3.5203 32033TIP3 H261205 9.015 4.937 13.550 0.0143 -0.2513 0.0335 32034TIP3 OH261206 8.899 9.230 3.365 0.9470 -0.5863 -0.0108 32034TIP3 H161207 8.831 9.251 3.430 0.5045 1.4244 -1.0300 32034TIP3 H261208 8.850 9.217 3.284 1.6571 -0.8203 -0.4062 32035TIP3 OH261209 7.582 1.720 13.583 0.1293 0.2241 0.2399 32035TIP3 H161210 7.519 1.774 13.536 0.2454 -1.4182 -1.9768 32035TIP3 H261211 7.660 1.776 13.592 -0.8083 1.4637 0.9024 32036TIP3 OH261212 10.331 3.176 10.186 0.0259 0.1336 -0.1310 32036TIP3 H161213 10.363 3.088 10.164 1.4977 0.2470 1.3320 32036TIP3 H261214 10.271 3.162 10.259 0.2831 0.3447 0.1215 32037TIP3 OH261215 0.864 3.264 12.254 -0.1128 -0.2935 0.2226 32037TIP3 H161216 0.773 3.243 12.272 0.0794 -0.6769 0.7596 32037TIP3 H261217 0.873 3.356 12.279 -0.2300 -0.3908 0.6168 32038TIP3 OH261218 9.962 2.574 13.617 -0.8630 0.2633 0.0501 32038TIP3 H161219 9.960 2.638 13.546 -2.2629 -1.1331 -1.2072 32038TIP3 H261220 10.017 2.503 13.584 0.4216 0.6186 1.3179 32039TIP3 OH261221 9.676 2.559 9.513 0.2387 0.1705 0.1619 32039TIP3 H161222 9.650 2.601 9.431 -0.2104 0.3368 0.3856 32039TIP3 H261223 9.595 2.551 9.563 0.6342 0.8207 0.9342 32040TIP3 OH261224 0.008 2.802 2.261 0.0922 -0.5386 -0.8269 32040TIP3 H161225 0.102 2.818 2.264 -0.2642 2.2054 -1.6757 32040TIP3 H261226 12.250 2.785 2.169 -0.4983 1.2105 -1.0641 32041TIP3 OH261227 3.473 11.810 4.839 0.2600 0.2952 -0.2456 32041TIP3 H161228 3.425 11.878 4.793 1.2270 0.6740 -0.7163 32041TIP3 H261229 3.520 11.763 4.771 -0.7582 -1.1644 0.0193 32042TIP3 OH261230 7.112 12.090 5.429 -0.2988 -0.1379 -0.2373 32042TIP3 H161231 7.026 12.131 5.423 -0.6754 -0.8554 0.2481 32042TIP3 H261232 7.096 11.997 5.417 0.3691 -0.3104 0.1435 32043TIP3 OH261233 5.709 3.008 11.576 0.0631 -0.3165 -0.2790 32043TIP3 H161234 5.630 3.005 11.630 -0.4133 0.6235 -0.9142 32043TIP3 H261235 5.757 2.929 11.602 -1.4254 -1.3191 -0.4195 32044TIP3 OH261236 5.618 11.078 1.863 0.0808 -0.2178 0.8323 32044TIP3 H161237 5.704 11.040 1.846 0.1682 0.7705 -1.2343 32044TIP3 H261238 5.557 11.005 1.852 0.4241 -0.2824 -1.0103 32045TIP3 OH261239 2.669 10.042 2.376 -0.0891 -0.0130 0.2742 32045TIP3 H161240 2.577 10.053 2.399 0.4104 -1.0586 3.3023 32045TIP3 H261241 2.672 9.963 2.322 -1.0705 0.9625 -1.2831 32046TIP3 OH261242 8.795 9.014 13.754 0.0044 -0.0491 0.4197 32046TIP3 H161243 8.723 9.074 13.736 0.3633 0.2597 -0.0333 32046TIP3 H261244 8.769 8.967 13.833 -1.4029 -1.0835 -0.6205 32047TIP3 OH261245 8.346 9.258 4.923 -0.1210 -0.1846 -0.1324 32047TIP3 H161246 8.400 9.180 4.934 0.2392 0.0996 0.1445 32047TIP3 H261247 8.406 9.322 4.883 -0.5253 -0.1809 -0.7490 32048TIP3 OH261248 0.064 9.884 10.654 0.3962 0.3086 0.2146 32048TIP3 H161249 12.253 9.825 10.633 0.8074 0.2178 -0.9872 32048TIP3 H261250 0.045 9.914 10.743 -0.9666 0.0527 0.0305 32049TIP3 OH261251 10.069 9.402 9.417 0.7460 0.6392 -0.1122 32049TIP3 H161252 10.072 9.462 9.492 3.5607 0.0506 0.3597 32049TIP3 H261253 10.115 9.448 9.347 1.2490 -0.2041 -0.3479 32050TIP3 OH261254 4.928 10.580 9.477 0.6881 0.3608 -0.5641 32050TIP3 H161255 4.899 10.564 9.387 -0.7002 -0.3285 -0.0186 32050TIP3 H261256 4.876 10.655 9.506 -1.2140 -1.3281 0.6644 32051TIP3 OH261257 2.169 4.721 11.415 -0.1987 -0.2139 -0.0618 32051TIP3 H161258 2.161 4.628 11.437 0.8694 -0.6435 -1.3208 32051TIP3 H261259 2.079 4.748 11.395 -0.3583 -1.4172 -1.1946 32052TIP3 OH261260 2.739 3.238 12.795 0.2226 0.3449 -0.1591 32052TIP3 H161261 2.707 3.319 12.836 0.1710 0.7489 -0.9827 32052TIP3 H261262 2.824 3.262 12.758 -0.4356 0.4149 -1.6559 32053TIP3 OH261263 0.577 9.600 4.952 0.1976 0.0621 -0.2471 32053TIP3 H161264 0.629 9.679 4.939 -1.0625 1.3904 2.1377 32053TIP3 H261265 0.633 9.542 5.004 0.3775 0.2802 -0.1972 32054TIP3 OH261266 3.570 7.214 10.334 -0.0481 -0.4771 0.1838 32054TIP3 H161267 3.528 7.164 10.264 1.8768 -0.3943 -1.1174 32054TIP3 H261268 3.634 7.269 10.289 1.9539 -1.1240 2.0447 32055TIP3 OH261269 0.086 7.466 6.285 -0.3234 -0.2409 0.3669 32055TIP3 H161270 0.003 7.470 6.239 -0.2928 -0.5288 0.2846 32055TIP3 H261271 0.142 7.530 6.241 -0.8356 0.7503 1.1053 32056TIP3 OH261272 3.326 10.822 14.056 0.7987 0.6642 0.0594 32056TIP3 H161273 3.399 10.769 14.086 -0.3510 -0.2560 1.3720 32056TIP3 H261274 3.257 10.759 14.036 -0.4095 1.5914 1.0970 32057TIP3 OH261275 10.583 6.127 4.608 -0.2625 0.2312 -0.5373 32057TIP3 H161276 10.507 6.082 4.643 -1.4610 1.6264 -1.2320 32057TIP3 H261277 10.641 6.057 4.578 -0.7630 -0.8796 0.9689 32058TIP3 OH261278 3.672 11.995 10.188 -0.2274 -0.0512 -0.0097 32058TIP3 H161279 3.713 12.079 10.168 0.6685 -0.4378 0.1421 32058TIP3 H261280 3.605 12.016 10.253 1.5431 0.2633 1.8202 32059TIP3 OH261281 5.772 2.099 4.802 -0.2717 0.0087 0.2437 32059TIP3 H161282 5.731 2.116 4.717 -0.7844 1.0768 0.6871 32059TIP3 H261283 5.745 2.173 4.857 -0.8487 -1.2178 1.6622 32060TIP3 OH261284 4.853 11.682 11.387 -0.3294 0.0789 0.5388 32060TIP3 H161285 4.847 11.705 11.295 -0.0751 -0.0032 0.5016 32060TIP3 H261286 4.892 11.594 11.388 1.6317 0.8938 0.7960 32061TIP3 OH261287 11.149 4.662 12.218 -0.5121 0.6019 -0.5729 32061TIP3 H161288 11.173 4.648 12.310 -1.9483 0.4284 -0.1877 32061TIP3 H261289 11.229 4.693 12.176 0.2181 0.5055 0.6999 32062TIP3 OH261290 1.966 4.652 1.581 0.2642 0.5001 0.1715 32062TIP3 H161291 1.990 4.732 1.535 -1.5688 0.5700 -0.7204 32062TIP3 H261292 1.990 4.669 1.672 -0.9243 2.4355 0.1718 32063TIP3 OH261293 6.878 11.256 12.502 0.3944 0.3491 0.1496 32063TIP3 H161294 6.898 11.251 12.408 0.1161 -1.2674 0.1515 32063TIP3 H261295 6.919 11.178 12.539 2.2537 1.9730 1.7542 32064TIP3 OH261296 6.676 8.476 0.045 0.1055 -0.2726 0.2734 32064TIP3 H161297 6.708 8.511 0.128 0.9829 -0.4386 0.0175 32064TIP3 H261298 6.612 8.540 0.015 0.0493 -0.0299 0.8969 32065TIP3 OH261299 0.713 4.951 11.033 0.2524 0.1283 0.0259 32065TIP3 H161300 0.696 4.859 11.010 0.5125 -0.3010 1.4698 32065TIP3 H261301 0.753 4.947 11.119 0.3741 1.6090 0.0558 32066TIP3 OH261302 5.735 2.128 4.503 -0.0744 -0.2506 -0.2288 32066TIP3 H161303 5.824 2.163 4.511 -0.2246 0.3258 -0.9342 32066TIP3 H261304 5.743 2.060 4.436 -0.1742 -0.1385 -0.3565 32067TIP3 OH261305 6.434 6.595 3.131 0.1630 0.3361 0.5937 32067TIP3 H161306 6.447 6.544 3.052 0.6429 -1.1488 1.5915 32067TIP3 H261307 6.471 6.681 3.111 0.0166 0.0766 -0.8694 32068TIP3 OH261308 6.255 3.171 2.790 0.0638 -0.4051 0.2575 32068TIP3 H161309 6.260 3.228 2.867 1.7701 -0.5712 0.3067 32068TIP3 H261310 6.332 3.114 2.797 -0.0836 -0.8311 -1.2426 32069TIP3 OH261311 10.843 10.423 2.743 0.5400 0.1686 -0.3223 32069TIP3 H161312 10.927 10.446 2.782 -0.0878 1.0734 0.5213 32069TIP3 H261313 10.778 10.447 2.808 -0.4206 -0.0320 -1.1768 32070TIP3 OH261314 11.290 8.997 13.929 -0.1451 -0.0746 -0.4260 32070TIP3 H161315 11.201 9.026 13.909 -0.5194 0.5937 1.8339 32070TIP3 H261316 11.344 9.074 13.912 -0.5388 0.6824 1.4142 32071TIP3 OH261317 2.898 11.855 11.530 -0.4743 -0.5623 -0.0747 32071TIP3 H161318 2.991 11.862 11.509 -0.5834 0.0191 -0.3653 32071TIP3 H261319 2.895 11.802 11.610 0.2581 1.1603 1.1592 32072TIP3 OH261320 5.042 4.882 13.841 0.1883 0.2932 -0.3365 32072TIP3 H161321 5.093 4.802 13.857 -0.8061 -0.2517 0.2004 32072TIP3 H261322 4.952 4.853 13.834 -0.1712 1.3476 -0.3545 32073TIP3 OH261323 3.665 8.733 9.625 0.3275 -0.8114 -0.2749 32073TIP3 H161324 3.672 8.683 9.707 -0.5726 0.0434 0.3438 32073TIP3 H261325 3.645 8.667 9.558 1.6338 -1.6001 0.0723 32074TIP3 OH261326 3.015 7.449 10.168 0.0126 -0.2862 0.0839 32074TIP3 H161327 2.963 7.395 10.228 0.4922 0.2340 0.9795 32074TIP3 H261328 2.991 7.539 10.190 0.0563 -0.0837 -0.6454 32075TIP3 OH261329 1.252 7.631 0.435 0.7032 -0.2510 -0.0671 32075TIP3 H161330 1.207 7.691 0.495 0.7387 -0.6760 0.3886 32075TIP3 H261331 1.337 7.673 0.420 0.9620 -0.4766 0.7253 32076TIP3 OH261332 8.907 2.248 4.570 0.1268 -0.1667 -0.0731 32076TIP3 H161333 8.985 2.298 4.593 0.1459 -0.4767 0.5405 32076TIP3 H261334 8.919 2.226 4.477 0.2816 0.6603 -0.2568 32077TIP3 OH261335 7.876 0.514 11.195 -0.1915 0.3877 -0.2878 32077TIP3 H161336 7.938 0.460 11.146 -0.3668 -0.3090 0.2422 32077TIP3 H261337 7.825 0.560 11.128 -0.2213 -0.3082 -0.7504 32078TIP3 OH261338 9.454 0.269 1.429 0.7957 -0.0735 -0.0483 32078TIP3 H161339 9.445 0.261 1.524 -0.2167 -0.4068 -0.1570 32078TIP3 H261340 9.403 0.348 1.407 -1.9142 -1.8691 -0.6748 32079TIP3 OH261341 8.855 4.441 12.767 -0.1390 -0.0539 -0.2737 32079TIP3 H161342 8.831 4.357 12.730 0.1905 -0.0568 -0.4878 32079TIP3 H261343 8.946 4.455 12.738 -1.0452 1.6728 -2.6761 32080TIP3 OH261344 11.225 11.907 2.081 0.4757 -0.5813 -0.5356 32080TIP3 H161345 11.244 11.997 2.053 0.9411 -0.4940 0.0570 32080TIP3 H261346 11.138 11.912 2.120 0.8410 -0.2095 0.2621 32081TIP3 OH261347 4.708 4.019 0.304 0.6413 0.3287 0.0961 32081TIP3 H161348 4.675 3.972 0.381 -1.8583 1.8104 0.0199 32081TIP3 H261349 4.714 3.952 0.236 -1.3622 -0.2222 0.3980 32082TIP3 OH261350 2.159 3.601 9.911 -0.1031 0.1469 -0.4053 32082TIP3 H161351 2.228 3.656 9.873 -0.7930 1.5751 0.3613 32082TIP3 H261352 2.083 3.659 9.918 -1.0474 -1.0879 -0.1625 32083TIP3 OH261353 1.445 10.279 12.741 -0.3194 0.0378 -0.3628 32083TIP3 H161354 1.396 10.262 12.822 1.0301 -3.1073 -0.0755 32083TIP3 H261355 1.536 10.262 12.765 0.2361 0.1154 -2.3044 32084TIP3 OH261356 0.524 4.451 2.148 0.5670 0.1833 0.1353 32084TIP3 H161357 0.581 4.445 2.224 -0.6717 -1.0867 1.0140 32084TIP3 H261358 0.440 4.417 2.178 -0.7005 2.0474 -1.0945 32085TIP3 OH261359 9.078 8.874 8.402 -0.1347 0.3091 -0.4693 32085TIP3 H161360 9.156 8.917 8.437 0.4443 -0.2225 -1.0960 32085TIP3 H261361 9.045 8.934 8.335 0.3045 0.0809 -0.8924 32086TIP3 OH261362 11.277 1.192 3.578 0.6311 -0.1753 -0.1364 32086TIP3 H161363 11.331 1.220 3.504 2.8303 -1.8920 0.7157 32086TIP3 H261364 11.237 1.273 3.609 2.5962 1.2024 -0.9430 32087TIP3 OH261365 9.624 5.867 1.307 -0.4446 0.8035 0.6921 32087TIP3 H161366 9.616 5.783 1.351 0.6671 0.2026 -0.2142 32087TIP3 H261367 9.534 5.901 1.303 -1.0888 -0.8677 0.0477 32088TIP3 OH261368 5.705 3.424 13.865 0.3326 0.2034 0.5603 32088TIP3 H161369 5.770 3.355 13.869 -1.5975 -1.7014 1.0078 32088TIP3 H261370 5.669 3.428 13.954 -0.0970 1.3070 0.3626 32089TIP3 OH261371 2.131 0.842 9.850 -0.5044 -0.3321 0.0561 32089TIP3 H161372 2.040 0.817 9.830 -0.7490 0.1235 0.5560 32089TIP3 H261373 2.152 0.792 9.929 -0.2313 -0.6192 -0.1949 32090TIP3 OH261374 9.552 3.327 1.543 -0.3058 0.3336 -0.6720 32090TIP3 H161375 9.608 3.250 1.552 -0.5738 0.2986 0.9534 32090TIP3 H261376 9.608 3.393 1.502 0.0722 -0.5479 -1.6228 32091TIP3 OH261377 6.616 5.868 13.224 -0.7842 0.4056 0.4095 32091TIP3 H161378 6.636 5.852 13.317 -1.5121 0.6121 0.6107 32091TIP3 H261379 6.524 5.844 13.215 -0.2646 -1.3115 -0.6789 32092TIP3 OH261380 11.431 3.927 1.573 0.2393 -0.1230 -0.2414 32092TIP3 H161381 11.427 3.889 1.486 -3.1896 -0.4394 -0.0853 32092TIP3 H261382 11.358 3.990 1.575 -0.7788 -1.2067 2.7858 32093TIP3 OH261383 3.751 11.330 4.065 0.4832 -0.3497 0.5720 32093TIP3 H161384 3.783 11.335 3.975 2.3976 0.1553 1.2421 32093TIP3 H261385 3.656 11.317 4.056 0.6586 -0.4993 -1.4983 32094TIP3 OH261386 8.682 2.465 9.508 0.2242 0.3901 -0.4841 32094TIP3 H161387 8.650 2.382 9.543 -0.1289 1.1022 0.9710 32094TIP3 H261388 8.664 2.460 9.414 -0.1860 -0.9944 -0.3513 32095TIP3 OH261389 9.902 1.818 9.773 0.2216 0.1301 0.4515 32095TIP3 H161390 9.936 1.878 9.839 -1.3870 -0.2321 1.6618 32095TIP3 H261391 9.976 1.763 9.750 1.3254 1.5658 0.4444 32096TIP3 OH261392 5.558 9.373 3.683 -0.0745 0.9547 -0.4760 32096TIP3 H161393 5.648 9.403 3.665 0.2385 1.4019 1.5880 32096TIP3 H261394 5.515 9.376 3.597 0.8902 4.1482 -1.0099 32097TIP3 OH261395 6.797 11.937 12.828 0.0988 -0.4397 -0.3228 32097TIP3 H161396 6.726 11.918 12.890 -0.6974 -1.2987 -1.4477 32097TIP3 H261397 6.755 11.991 12.761 0.6517 -0.4850 -0.7069 32098TIP3 OH261398 1.789 10.615 0.354 -0.1263 -0.7616 0.0165 32098TIP3 H161399 1.742 10.539 0.387 -0.8884 -0.5157 -0.4647 32098TIP3 H261400 1.721 10.682 0.342 0.4203 -0.2412 -0.2450 32099TIP3 OH261401 4.841 6.930 1.985 -0.7789 -0.1741 0.3191 32099TIP3 H161402 4.915 6.981 2.017 -0.9192 0.4007 -0.2685 32099TIP3 H261403 4.881 6.860 1.934 -0.6608 0.8540 -1.0488 32100TIP3 OH261404 2.539 0.402 9.126 0.4454 -0.2130 -0.0947 32100TIP3 H161405 2.573 0.317 9.154 -2.2025 -1.2374 0.2861 32100TIP3 H261406 2.465 0.420 9.185 -0.6901 1.0860 -1.7998 32101TIP3 OH261407 3.769 2.439 10.531 0.2141 -0.4069 -0.5945 32101TIP3 H161408 3.765 2.348 10.560 -0.2326 -0.1984 0.0191 32101TIP3 H261409 3.691 2.480 10.568 1.5494 0.7730 1.1018 32102TIP3 OH261410 3.492 7.876 10.165 -0.7525 -0.4408 -0.1965 32102TIP3 H161411 3.527 7.825 10.239 3.7152 1.6674 -0.5160 32102TIP3 H261412 3.478 7.963 10.201 -0.8027 0.0164 -1.2906 32103TIP3 OH261413 8.644 3.364 11.043 0.0177 0.0511 0.6942 32103TIP3 H161414 8.591 3.370 11.122 -1.8616 0.2082 -0.5303 32103TIP3 H261415 8.625 3.278 11.007 -1.5405 1.0882 -1.1522 32104TIP3 OH261416 0.481 11.496 2.438 0.2682 0.5499 -0.3115 32104TIP3 H161417 0.551 11.451 2.391 -1.3366 -0.2644 -1.9929 32104TIP3 H261418 0.424 11.426 2.470 -1.0192 1.2709 -0.9710 32105TIP3 OH261419 2.326 3.698 2.608 -0.0333 -0.2134 0.0107 32105TIP3 H161420 2.237 3.672 2.587 -0.5309 0.9639 0.6038 32105TIP3 H261421 2.338 3.783 2.565 1.3526 -1.0581 -1.3923 32106TIP3 OH261422 6.826 7.647 13.862 -0.1850 0.1342 -0.1982 32106TIP3 H161423 6.757 7.714 13.861 0.6030 0.9703 -0.4778 32106TIP3 H261424 6.842 7.628 13.770 1.1591 1.2505 -0.2247 32107TIP3 OH261425 8.731 5.016 2.182 0.6162 -0.0550 -0.7189 32107TIP3 H161426 8.767 5.033 2.269 -0.2592 0.1919 -0.3954 32107TIP3 H261427 8.725 5.102 2.141 1.4440 -0.2148 -1.2093 32108TIP3 OH261428 9.496 9.409 0.857 -0.2308 0.0306 0.0282 32108TIP3 H161429 9.502 9.313 0.856 -2.7150 -0.2178 1.5314 32108TIP3 H261430 9.438 9.430 0.783 -1.7683 0.1194 1.2254 32109TIP3 OH261431 3.966 11.864 0.930 -0.0829 -0.0374 -0.4208 32109TIP3 H161432 3.964 11.937 0.992 2.2194 0.9379 -1.3999 32109TIP3 H261433 3.985 11.788 0.984 1.4659 0.7242 0.1724 32110TIP3 OH261434 9.471 1.334 8.871 0.4907 0.5528 -0.5540 32110TIP3 H161435 9.389 1.344 8.919 0.5008 -1.2474 -0.0882 32110TIP3 H261436 9.514 1.258 8.911 2.5800 1.6606 -0.5304 32111TIP3 OH261437 9.310 3.004 11.162 0.0466 -0.2011 -0.3910 32111TIP3 H161438 9.306 3.048 11.247 0.5227 1.8864 -1.3949 32111TIP3 H261439 9.233 3.035 11.115 0.8526 0.2725 -1.4400 32112TIP3 OH261440 8.120 4.668 10.904 0.9491 -0.0340 0.5438 32112TIP3 H161441 8.183 4.738 10.889 0.2038 0.7758 1.1150 32112TIP3 H261442 8.040 4.698 10.860 0.4669 -0.2726 1.2432 32113TIP3 OH261443 4.923 3.482 13.157 -0.3431 0.4075 0.3422 32113TIP3 H161444 4.836 3.485 13.119 -0.3213 -0.5681 0.1999 32113TIP3 H261445 4.917 3.418 13.228 0.0586 0.9209 0.8546 32114TIP3 OH261446 5.751 11.325 10.125 -0.1091 -0.2036 -0.3979 32114TIP3 H161447 5.735 11.415 10.095 -0.5405 -0.0488 0.2706 32114TIP3 H261448 5.697 11.271 10.067 -1.7839 0.1754 0.7133 32115TIP3 OH261449 3.069 3.556 3.874 -0.1489 0.5465 -0.0627 32115TIP3 H161450 3.127 3.489 3.910 -0.3920 -0.0776 -0.8106 32115TIP3 H261451 3.029 3.515 3.798 -2.6249 0.4750 1.1647 32116TIP3 OH261452 7.131 1.177 11.968 0.1928 -0.3445 -0.4391 32116TIP3 H161453 7.093 1.150 11.885 0.9673 1.6097 -1.4952 32116TIP3 H261454 7.057 1.175 12.029 -0.9316 0.3574 -1.7106 32117TIP3 OH261455 0.022 1.162 3.916 0.2921 -0.0229 -0.8602 32117TIP3 H161456 0.094 1.209 3.873 0.3370 -0.2166 -0.9931 32117TIP3 H261457 12.233 1.123 3.845 1.0381 -1.3278 -0.6975 32118TIP3 OH261458 6.132 10.291 11.567 -0.2373 -0.2992 0.7372 32118TIP3 H161459 6.151 10.363 11.627 0.8201 0.8182 -0.8739 32118TIP3 H261460 6.179 10.216 11.604 0.8918 0.5148 0.9951 32119TIP3 OH261461 1.199 10.142 8.868 -0.0130 0.1785 0.2780 32119TIP3 H161462 1.170 10.122 8.957 0.1642 1.5033 0.6507 32119TIP3 H261463 1.250 10.065 8.842 -2.4340 -1.4990 0.1996 32120TIP3 OH261464 10.175 4.503 11.054 -0.1501 0.2923 0.1547 32120TIP3 H161465 10.109 4.542 11.112 1.5218 2.8650 0.4715 32120TIP3 H261466 10.189 4.415 11.090 -2.8078 -0.0645 0.5238 32121TIP3 OH261467 3.719 3.719 1.753 -0.0355 -0.1978 0.7916 32121TIP3 H161468 3.794 3.687 1.803 -0.4541 -0.4765 1.2541 32121TIP3 H261469 3.653 3.738 1.819 0.0422 1.2223 0.4848 32122TIP3 OH261470 11.448 9.444 10.351 -0.2419 -0.2509 -0.0903 32122TIP3 H161471 11.388 9.452 10.426 -2.0213 0.7198 -1.5091 32122TIP3 H261472 11.522 9.500 10.374 0.0310 -1.2509 1.6105 32123TIP3 OH261473 11.481 4.706 3.878 0.0820 0.2826 -0.0461 32123TIP3 H161474 11.433 4.769 3.825 -0.1112 0.2281 0.0622 32123TIP3 H261475 11.423 4.630 3.884 -0.6397 0.9171 1.6622 32124TIP3 OH261476 5.395 2.727 12.006 -0.2648 0.3232 0.5931 32124TIP3 H161477 5.480 2.747 12.045 0.6797 -0.8310 -0.7583 32124TIP3 H261478 5.354 2.666 12.067 1.2192 -1.5180 -0.1391 32125TIP3 OH261479 4.199 2.109 4.073 0.4984 -0.3502 -0.1174 32125TIP3 H161480 4.183 2.147 3.987 1.0821 -1.8358 -0.9183 32125TIP3 H261481 4.141 2.033 4.077 -0.2396 0.2563 1.2172 32126TIP3 OH261482 2.757 8.393 2.179 0.1231 -0.1542 0.3395 32126TIP3 H161483 2.694 8.347 2.124 -0.0762 0.1082 0.3449 32126TIP3 H261484 2.842 8.359 2.151 0.2125 1.4367 -1.6184 32127TIP3 OH261485 10.112 5.954 11.329 -0.1756 -0.6804 0.1760 32127TIP3 H161486 10.091 5.911 11.247 0.5189 -0.8513 0.0823 32127TIP3 H261487 10.129 6.045 11.305 0.0066 -0.7253 0.1315 32128TIP3 OH261488 0.047 6.142 10.330 -0.6097 0.0847 -0.3092 32128TIP3 H161489 12.236 6.198 10.358 -0.7513 -0.6113 0.7737 32128TIP3 H261490 0.126 6.191 10.354 -0.7201 -0.6747 1.7953 32129TIP3 OH261491 8.954 11.282 4.662 0.2291 0.4731 -0.0596 32129TIP3 H161492 8.926 11.201 4.704 1.4161 0.3369 0.5049 32129TIP3 H261493 9.042 11.298 4.697 0.2855 1.6344 -0.6890 32130TIP3 OH261494 9.123 4.050 0.121 -0.2955 -0.6067 0.3272 32130TIP3 H161495 9.191 4.009 0.174 -0.2890 -0.0966 0.7358 32130TIP3 H261496 9.168 4.121 0.074 -0.5506 -0.2089 0.6696 32131TIP3 OH261497 6.104 6.881 10.867 0.6407 -0.1679 0.4239 32131TIP3 H161498 6.100 6.884 10.962 1.6572 -0.4023 0.4815 32131TIP3 H261499 6.119 6.972 10.840 1.6825 -0.2840 0.5692 32132TIP3 OH261500 3.942 5.439 0.961 -0.2941 -0.7821 0.0624 32132TIP3 H161501 3.943 5.474 0.872 -1.2830 1.4091 0.8239 32132TIP3 H261502 3.863 5.477 1.001 2.1333 1.7100 3.0588 32133TIP3 OH261503 2.135 8.116 3.815 0.2499 -0.5404 -0.2065 32133TIP3 H161504 2.192 8.045 3.846 0.3611 -1.2943 -2.0072 32133TIP3 H261505 2.149 8.118 3.720 -2.3458 -0.4161 -0.6621 32134TIP3 OH261506 8.053 11.784 9.940 -0.0272 -0.1898 0.0454 32134TIP3 H161507 8.014 11.839 9.872 0.6511 0.0017 -0.1953 32134TIP3 H261508 8.138 11.824 9.958 0.7123 -1.4422 -0.5003 32135TIP3 OH261509 0.194 5.757 9.923 -0.1730 0.4536 -0.4376 32135TIP3 H161510 0.157 5.844 9.940 -1.1728 -0.1955 0.9113 32135TIP3 H261511 0.256 5.743 9.995 -0.8992 -0.4227 0.0312 32136TIP3 OH261512 8.594 8.653 13.486 -0.2392 0.2865 -0.1106 32136TIP3 H161513 8.613 8.635 13.393 -0.1674 -1.1739 0.1665 32136TIP3 H261514 8.672 8.700 13.517 -0.0709 0.3957 -0.6805 32137TIP3 OH261515 1.623 3.619 5.226 0.3340 0.1119 -0.2004 32137TIP3 H161516 1.568 3.692 5.253 1.2061 2.2112 -3.5036 32137TIP3 H261517 1.698 3.622 5.285 -0.9963 -0.0680 1.5880 32138TIP3 OH261518 3.002 1.132 11.346 0.1845 0.3852 0.1995 32138TIP3 H161519 2.908 1.136 11.328 0.0845 -1.4602 0.1592 32138TIP3 H261520 3.043 1.180 11.274 -0.6312 -0.5888 -0.9512 32139TIP3 OH261521 8.949 0.488 0.201 -0.4817 1.2521 0.0515 32139TIP3 H161522 8.993 0.508 0.283 -0.3678 1.6778 -0.1123 32139TIP3 H261523 8.904 0.405 0.218 0.9532 0.4403 0.0000 32140TIP3 OH261524 11.611 6.997 11.811 0.1749 0.5311 -0.1889 32140TIP3 H161525 11.532 6.965 11.855 0.8559 -1.0128 0.0148 32140TIP3 H261526 11.638 6.923 11.756 1.2999 1.1428 -0.4762 32141TIP3 OH261527 1.430 6.405 0.075 0.8237 -0.0007 -0.2868 32141TIP3 H161528 1.433 6.489 0.029 -0.6322 -0.2849 -0.9349 32141TIP3 H261529 1.352 6.410 0.130 -0.2597 -1.5593 -1.6036 32142TIP3 OH261530 7.244 5.940 5.322 0.2569 -0.5324 -0.0648 32142TIP3 H161531 7.287 5.891 5.392 -0.2682 -1.3060 -0.2802 32142TIP3 H261532 7.181 5.996 5.367 1.1649 0.3006 0.2172 32143TIP3 OH261533 8.586 2.503 13.709 0.1981 -0.3208 0.1990 32143TIP3 H161534 8.640 2.463 13.640 2.2544 2.2208 0.1696 32143TIP3 H261535 8.603 2.450 13.786 1.3158 -0.6713 -0.2644 32144TIP3 OH261536 7.318 10.584 13.483 -0.7615 -0.0035 0.3365 32144TIP3 H161537 7.247 10.521 13.478 -1.0137 0.3269 -0.3477 32144TIP3 H261538 7.337 10.592 13.577 0.8291 -2.8004 0.3616 32145TIP3 OH261539 0.309 9.047 13.583 0.5958 0.3930 0.3676 32145TIP3 H161540 0.387 9.023 13.633 0.4540 -0.0478 0.3872 32145TIP3 H261541 0.241 9.058 13.649 0.1069 -1.3712 0.2221 32146TIP3 OH261542 6.044 9.928 13.469 -0.0124 0.4583 0.1862 32146TIP3 H161543 6.134 9.930 13.502 0.0411 -0.7170 0.1545 32146TIP3 H261544 6.030 10.015 13.431 1.5423 0.2682 -0.9196 32147TIP3 OH261545 8.252 1.847 11.959 0.3718 0.6591 -0.2895 32147TIP3 H161546 8.165 1.877 11.986 0.3609 0.2861 0.0954 32147TIP3 H261547 8.296 1.927 11.930 -0.0478 0.8736 -0.3517 32148TIP3 OH261548 6.963 5.644 8.792 0.0274 -0.6032 -0.5058 32148TIP3 H161549 6.903 5.589 8.742 -0.4673 0.1790 -0.7856 32148TIP3 H261550 6.907 5.689 8.856 0.3949 -0.2792 -0.4092 32149TIP3 OH261551 0.617 9.903 3.640 0.2433 -0.4330 0.1379 32149TIP3 H161552 0.526 9.884 3.660 -0.1213 0.2457 -0.8232 32149TIP3 H261553 0.643 9.967 3.706 -0.3667 0.3431 -0.3667 32150TIP3 OH261554 4.236 4.500 0.691 0.1230 0.5715 0.1816 32150TIP3 H161555 4.197 4.530 0.773 -2.3744 -0.9524 -0.3635 32150TIP3 H261556 4.331 4.510 0.705 -0.3029 2.8162 2.2181 32151TIP3 OH261557 10.201 8.866 12.111 -0.5660 -0.2288 -0.3237 32151TIP3 H161558 10.180 8.788 12.059 -1.7556 -0.2346 0.1273 32151TIP3 H261559 10.115 8.901 12.136 -0.0514 -0.4860 1.9855 32152TIP3 OH261560 5.996 10.735 12.007 -0.1869 -0.5345 0.1391 32152TIP3 H161561 5.940 10.785 11.948 -0.2059 -1.4180 -0.6237 32152TIP3 H261562 5.982 10.773 12.093 0.1105 1.0307 -0.4729 32153TIP3 OH261563 6.053 1.073 13.330 -0.1612 0.0840 0.7115 32153TIP3 H161564 5.985 1.104 13.270 0.8983 -1.4591 -1.4678 32153TIP3 H261565 6.125 1.136 13.318 -0.3375 0.3755 1.1858 32154TIP3 OH261566 0.447 7.731 13.669 -0.1849 0.2805 0.1743 32154TIP3 H161567 0.444 7.642 13.633 0.8988 -0.3305 1.5127 32154TIP3 H261568 0.539 7.756 13.665 -0.4986 1.4477 -0.3636 32155TIP3 OH261569 4.703 0.028 14.116 -1.0312 -0.4247 -0.3030 32155TIP3 H161570 4.727 0.111 14.075 2.3945 -0.9999 0.2423 32155TIP3 H261571 4.609 0.021 14.103 -0.8209 1.4583 -4.1980 32156TIP3 OH261572 3.509 4.533 4.131 -0.3464 -0.3797 -0.3406 32156TIP3 H161573 3.599 4.529 4.098 -0.8281 -0.5054 -1.7017 32156TIP3 H261574 3.512 4.602 4.198 0.8877 -0.8306 0.1139 32157TIP3 OH261575 9.728 2.710 2.295 -0.0778 0.0426 -0.4212 32157TIP3 H161576 9.647 2.677 2.257 0.0920 -0.0090 -0.7473 32157TIP3 H261577 9.797 2.658 2.254 0.1705 0.5931 -0.7155 32158TIP3 OH261578 11.801 0.195 13.087 0.3862 -0.6225 -0.2403 32158TIP3 H161579 11.802 0.213 12.993 -1.1139 -1.2539 -0.4018 32158TIP3 H261580 11.860 0.120 13.097 0.4472 -0.6371 -0.6940 32159TIP3 OH261581 3.769 8.411 5.441 0.2175 0.2053 0.1409 32159TIP3 H161582 3.845 8.356 5.423 -0.6916 -0.8290 -0.7255 32159TIP3 H261583 3.702 8.378 5.382 -1.1096 0.6634 1.3377 32160TIP3 OH261584 4.486 11.321 4.303 -0.4764 -0.1363 0.6341 32160TIP3 H161585 4.425 11.319 4.229 0.6386 0.0961 -0.3257 32160TIP3 H261586 4.571 11.335 4.262 0.5189 -2.4665 1.7635 32161TIP3 OH261587 0.890 4.651 1.572 0.0223 -0.4028 0.0675 32161TIP3 H161588 0.927 4.622 1.489 -0.4728 0.7533 -0.5790 32161TIP3 H261589 0.958 4.631 1.637 0.7188 -0.6447 -0.7257 32162TIP3 OH261590 11.730 4.433 13.147 -0.0524 0.0773 0.3569 32162TIP3 H161591 11.747 4.505 13.207 -0.1392 -0.3710 0.9222 32162TIP3 H261592 11.665 4.468 13.086 -0.5154 0.2969 0.9699 32163TIP3 OH261593 2.682 2.694 5.462 0.1877 0.2683 0.6471 32163TIP3 H161594 2.672 2.786 5.439 2.1060 0.4090 0.1435 32163TIP3 H261595 2.759 2.666 5.413 -0.7541 -1.8009 0.2640 32164TIP3 OH261596 3.470 5.145 1.297 0.6198 0.0830 0.9863 32164TIP3 H161597 3.417 5.084 1.245 -0.6101 -0.1358 2.4217 32164TIP3 H261598 3.461 5.113 1.387 1.6851 1.1689 1.4973 32165TIP3 OH261599 0.675 9.247 13.686 0.3787 0.3411 0.0644 32165TIP3 H161600 0.683 9.152 13.695 -0.3776 0.3307 0.6943 32165TIP3 H261601 0.599 9.260 13.629 2.2022 0.5272 -2.5179 32166TIP3 OH261602 5.814 2.243 3.313 -0.6087 -0.1326 0.0883 32166TIP3 H161603 5.870 2.320 3.323 -0.6215 0.2227 -2.1337 32166TIP3 H261604 5.731 2.277 3.279 -0.2812 -1.1924 -1.8864 32167TIP3 OH261605 0.522 8.510 2.178 0.2772 0.9349 0.1130 32167TIP3 H161606 0.512 8.442 2.112 -0.6131 1.3754 -0.2225 32167TIP3 H261607 0.436 8.553 2.182 0.3296 0.9623 1.5008 32168TIP3 OH261608 9.079 11.994 9.737 0.4433 0.3909 0.1633 32168TIP3 H161609 9.154 12.030 9.689 1.2845 -0.1688 1.0111 32168TIP3 H261610 9.089 12.028 9.826 0.2173 -0.4273 0.5133 32169TIP3 OH261611 10.587 2.615 11.876 -0.3134 0.0997 -0.3286 32169TIP3 H161612 10.565 2.706 11.854 -0.9349 0.1799 0.5728 32169TIP3 H261613 10.529 2.562 11.821 -0.9733 0.2795 0.1753 32170TIP3 OH261614 1.057 0.803 0.340 0.2228 0.2490 0.2185 32170TIP3 H161615 1.019 0.891 0.342 0.2726 0.2961 -0.6105 32170TIP3 H261616 1.037 0.767 0.427 2.2334 1.8964 1.4664 32171TIP3 OH261617 12.109 0.931 13.239 -0.2559 0.3513 -0.8822 32171TIP3 H161618 12.031 0.908 13.289 -1.2674 1.5148 -1.8651 32171TIP3 H261619 12.100 0.884 13.157 0.9873 -0.8989 -0.3434 32172TIP3 OH261620 10.765 11.950 12.150 0.1338 -0.0331 0.0809 32172TIP3 H161621 10.757 11.994 12.065 0.0029 -0.2703 -0.0321 32172TIP3 H261622 10.832 11.884 12.137 -1.4161 -1.5870 -0.5105 32173TIP3 OH261623 4.563 10.615 4.376 -0.1627 0.3807 0.6359 32173TIP3 H161624 4.628 10.624 4.446 -0.9895 -2.0238 1.8456 32173TIP3 H261625 4.505 10.690 4.387 -0.2785 0.0535 2.6143 32174TIP3 OH261626 10.108 11.639 0.924 -0.1433 0.5437 -0.4177 32174TIP3 H161627 10.107 11.645 1.020 2.2265 0.7699 -0.3255 32174TIP3 H261628 10.146 11.553 0.906 0.6740 1.0302 -1.1037 32175TIP3 OH261629 7.271 6.346 0.015 0.0627 -0.4346 -0.7385 32175TIP3 H161630 7.241 6.263 0.053 1.3685 -1.2280 -1.3489 32175TIP3 H261631 7.248 6.339 14.155 1.2924 -0.6885 -1.0444 32176TIP3 OH261632 9.637 9.281 4.706 0.0974 0.2714 -0.3134 32176TIP3 H161633 9.718 9.270 4.657 -0.6460 0.3811 -1.6467 32176TIP3 H261634 9.586 9.342 4.652 0.5475 3.2187 2.2831 32177TIP3 OH261635 11.144 9.129 13.467 0.2897 0.7319 0.3152 32177TIP3 H161636 11.060 9.141 13.424 -0.0219 0.0590 0.7064 32177TIP3 H261637 11.209 9.155 13.402 -0.1643 -0.2675 -0.5635 32178TIP3 OH261638 9.804 0.196 12.745 -0.2248 0.4894 0.1180 32178TIP3 H161639 9.865 0.138 12.700 -0.1578 -0.5465 1.4577 32178TIP3 H261640 9.814 0.173 12.838 1.9165 4.6275 1.1311 32179TIP3 OH261641 0.118 2.305 3.338 0.4768 -0.1233 0.4605 32179TIP3 H161642 0.116 2.391 3.381 -1.3461 0.2554 -0.2885 32179TIP3 H261643 0.027 2.286 3.318 0.9476 -1.8117 -0.2774 32180TIP3 OH261644 10.819 0.730 11.684 -0.0143 0.2176 -0.5972 32180TIP3 H161645 10.832 0.661 11.618 -1.6312 -2.0583 1.2969 32180TIP3 H261646 10.887 0.714 11.749 -0.4556 0.3445 -0.0994 32181TIP3 OH261647 9.948 5.388 9.648 0.4068 -0.1996 -0.5456 32181TIP3 H161648 10.020 5.388 9.583 1.5178 1.0225 0.6374 32181TIP3 H261649 9.975 5.451 9.714 -1.1014 -0.8011 0.7041 32182TIP3 OH261650 8.933 3.560 10.652 -0.3759 -0.0819 -0.2555 32182TIP3 H161651 8.942 3.467 10.635 1.7013 -0.1878 1.1239 32182TIP3 H261652 8.991 3.577 10.726 -0.1332 2.4477 -0.9396 32183TIP3 OH261653 9.716 10.538 10.419 -0.2869 -0.4471 -0.1391 32183TIP3 H161654 9.666 10.479 10.475 0.1917 -0.2342 0.5325 32183TIP3 H261655 9.731 10.616 10.473 -1.2009 0.4399 -1.1313 32184TIP3 OH261656 10.904 3.096 10.275 0.2143 -1.2285 -0.1961 32184TIP3 H161657 10.896 3.016 10.224 -0.4568 -0.6010 -1.0959 32184TIP3 H261658 10.857 3.077 10.357 -0.8389 -1.4203 -0.8224 32185TIP3 OH261659 8.434 7.884 13.906 0.3812 -0.1062 0.2132 32185TIP3 H161660 8.366 7.817 13.898 0.6365 -0.1337 -2.5167 32185TIP3 H261661 8.469 7.872 13.994 -0.8722 -2.2914 0.4859 32186TIP3 OH261662 0.950 3.895 11.667 -0.5164 0.0080 -0.2385 32186TIP3 H161663 0.879 3.959 11.660 -1.6482 -1.2325 -0.4221 32186TIP3 H261664 0.921 3.833 11.733 1.3503 0.6084 1.2333 32187TIP3 OH261665 7.858 11.903 1.264 -0.5880 0.2931 0.2349 32187TIP3 H161666 7.838 11.996 1.277 2.4893 1.1497 -0.3103 32187TIP3 H261667 7.951 11.895 1.285 0.0031 -2.0231 -2.5518 32188TIP3 OH261668 1.524 1.686 13.091 0.5679 0.0400 0.5035 32188TIP3 H161669 1.604 1.737 13.077 0.6342 0.4788 2.1975 32188TIP3 H261670 1.487 1.722 13.172 0.0599 -1.9025 1.1911 32189TIP3 OH261671 3.223 11.575 3.918 0.0859 -0.5738 -1.0555 32189TIP3 H161672 3.295 11.610 3.865 -0.0402 1.2534 -0.0863 32189TIP3 H261673 3.267 11.532 3.991 0.2259 0.8590 -0.2688 32190TIP3 OH261674 1.026 6.548 1.164 -0.0734 0.4507 0.0246 32190TIP3 H161675 0.955 6.584 1.112 -2.2622 -1.0723 1.7722 32190TIP3 H261676 0.992 6.465 1.198 1.3939 1.0313 3.3055 32191TIP3 OH261677 2.421 2.808 1.331 0.1790 0.5866 0.4762 32191TIP3 H161678 2.450 2.820 1.240 -0.4811 -0.4663 0.1128 32191TIP3 H261679 2.495 2.766 1.374 0.6399 1.4350 0.5325 32192TIP3 OH261680 2.833 2.840 12.804 -0.3375 -0.6418 0.0484 32192TIP3 H161681 2.788 2.901 12.862 0.4889 -1.2336 1.3818 32192TIP3 H261682 2.841 2.886 12.721 1.2750 1.5623 1.3050 32193TIP3 OH261683 0.922 11.846 11.734 0.1382 0.0000 0.0007 32193TIP3 H161684 1.014 11.826 11.751 -0.0841 -0.9512 0.1690 32193TIP3 H261685 0.900 11.915 11.796 1.0642 1.1444 -0.8947 32194TIP3 OH261686 6.097 11.776 4.768 0.0302 0.2518 0.0088 32194TIP3 H161687 6.134 11.736 4.846 1.2770 0.8487 -0.2493 32194TIP3 H261688 6.034 11.840 4.801 -0.1010 -0.1178 0.4867 32195TIP3 OH261689 0.632 6.942 10.330 -0.4689 -0.3566 -0.1190 32195TIP3 H161690 0.689 7.016 10.310 -1.2939 0.4563 0.4140 32195TIP3 H261691 0.554 6.957 10.276 -1.6578 0.5144 1.7158 32196TIP3 OH261692 8.235 12.084 10.697 0.1853 -1.0780 0.3336 32196TIP3 H161693 8.265 12.073 10.787 -0.5820 -0.5266 0.6794 32196TIP3 H261694 8.148 12.123 10.706 0.9224 0.9883 -0.6590 32197TIP3 OH261695 1.644 3.145 2.314 0.4038 0.2609 -0.7236 32197TIP3 H161696 1.682 3.162 2.400 0.1689 -0.4816 -0.4604 32197TIP3 H261697 1.716 3.111 2.262 0.3142 -0.2919 -0.4957 32198TIP3 OH261698 4.354 7.295 10.342 -0.1517 -0.3522 0.2535 32198TIP3 H161699 4.334 7.230 10.410 -1.9777 0.0296 0.1313 32198TIP3 H261700 4.270 7.335 10.322 0.7645 1.3032 -0.4684 32199TIP3 OH261701 2.699 1.475 1.110 0.0762 -0.8969 0.0320 32199TIP3 H161702 2.705 1.542 1.042 0.3002 -1.4516 -0.5011 32199TIP3 H261703 2.784 1.431 1.109 0.1540 -0.7767 0.8168 32200TIP3 OH261704 5.104 6.652 3.177 -0.4811 0.3115 0.5410 32200TIP3 H161705 5.011 6.673 3.171 -0.2928 0.9428 -0.2520 32200TIP3 H261706 5.111 6.565 3.138 -0.7359 0.2538 0.6200 32201TIP3 OH261707 10.413 7.420 2.848 -0.3821 -0.2487 -0.6140 32201TIP3 H161708 10.481 7.353 2.855 -0.3308 -0.2043 -0.6822 32201TIP3 H261709 10.352 7.401 2.919 -0.8630 -0.9362 -1.1891 32202TIP3 OH261710 9.200 11.564 5.325 0.0726 -0.5003 -0.2234 32202TIP3 H161711 9.155 11.480 5.316 0.4858 -0.6238 -1.1971 32202TIP3 H261712 9.145 11.614 5.386 -0.4201 -1.2976 0.0053 32203TIP3 OH261713 12.032 1.000 2.876 -0.4888 -1.0467 -0.2239 32203TIP3 H161714 11.951 0.995 2.826 -1.1618 0.2852 0.6789 32203TIP3 H261715 12.015 1.066 2.943 0.5519 -2.3992 1.4500 32204TIP3 OH261716 6.275 8.329 10.608 0.3126 -0.2860 -0.0430 32204TIP3 H161717 6.255 8.389 10.680 1.2548 -0.1123 0.0845 32204TIP3 H261718 6.192 8.285 10.590 -0.4327 1.0985 -0.1835 32205TIP3 OH261719 0.890 3.501 1.969 0.8442 0.0937 0.6289 32205TIP3 H161720 0.974 3.487 2.013 0.4478 -0.6048 1.1846 32205TIP3 H261721 0.825 3.470 2.032 0.1886 0.3180 0.0688 32206TIP3 OH261722 11.418 11.191 10.675 0.2157 0.4542 0.0549 32206TIP3 H161723 11.376 11.275 10.694 1.3653 1.4428 -1.4202 32206TIP3 H261724 11.368 11.155 10.602 0.0057 0.0775 0.3831 32207TIP3 OH261725 4.376 0.002 11.862 -0.0134 0.0579 -0.0866 32207TIP3 H161726 4.314 12.197 11.832 0.6439 -1.3466 1.5009 32207TIP3 H261727 4.322 0.075 11.889 -0.8766 -0.5123 -0.2212 32208TIP3 OH261728 2.205 8.705 11.719 0.9966 0.2331 -0.1425 32208TIP3 H161729 2.180 8.612 11.726 0.4272 0.5027 2.8893 32208TIP3 H261730 2.158 8.737 11.643 0.3529 -1.7254 -0.6235 32209TIP3 OH261731 2.629 11.961 3.384 -0.4615 0.0851 0.6560 32209TIP3 H161732 2.645 12.024 3.454 -1.2743 -1.2430 2.1288 32209TIP3 H261733 2.667 11.879 3.417 -1.1282 -0.6447 -0.3263 32210TIP3 OH261734 4.128 11.189 0.260 0.1245 0.4091 -0.4439 32210TIP3 H161735 4.187 11.159 0.330 0.3599 -0.0843 -0.8502 32210TIP3 H261736 4.185 11.240 0.202 -0.2796 1.7012 0.2603 32211TIP3 OH261737 2.206 8.955 14.201 -0.1582 -0.3755 -0.3171 32211TIP3 H161738 2.283 8.996 0.005 -0.0390 -2.4331 1.9686 32211TIP3 H261739 2.232 8.930 14.112 1.6121 -0.5362 0.2180 32212TIP3 OH261740 4.798 8.163 9.474 0.4035 0.1992 0.7049 32212TIP3 H161741 4.745 8.175 9.552 0.8715 2.0003 0.7786 32212TIP3 H261742 4.753 8.214 9.406 1.1292 0.3714 0.3470 32213TIP3 OH261743 8.818 0.984 2.327 -0.1283 0.4343 0.5181 32213TIP3 H161744 8.748 0.962 2.388 -1.8301 -0.4244 -1.6174 32213TIP3 H261745 8.828 0.906 2.272 0.6828 1.4709 -0.8884 32214TIP3 OH261746 8.814 6.376 12.250 0.0956 0.5736 -0.1779 32214TIP3 H161747 8.833 6.376 12.156 -0.3347 2.9906 -0.3488 32214TIP3 H261748 8.731 6.424 12.257 0.0991 0.3872 1.4370 32215TIP3 OH261749 5.190 7.972 3.792 -0.5475 0.1755 -0.0600 32215TIP3 H161750 5.097 7.965 3.775 -0.4862 1.5754 -1.1994 32215TIP3 H261751 5.222 8.034 3.726 0.7170 1.7273 1.8614 32216TIP3 OH261752 6.074 8.489 3.531 0.5667 -0.5994 0.0974 32216TIP3 H161753 5.992 8.444 3.550 1.4415 -1.6188 1.6908 32216TIP3 H261754 6.083 8.553 3.602 -0.1141 1.4286 -1.5310 32217TIP3 OH261755 6.162 11.996 2.431 -0.0877 -0.6178 0.6272 32217TIP3 H161756 6.166 11.980 2.337 -1.3608 -1.2841 0.6572 32217TIP3 H261757 6.240 11.953 2.466 0.3031 -0.5152 -0.1012 32218TIP3 OH261758 7.421 7.994 1.873 -0.2852 -0.1373 0.3265 32218TIP3 H161759 7.459 7.953 1.950 2.2058 0.3248 -0.5621 32218TIP3 H261760 7.328 7.971 1.876 -0.0924 -0.7902 2.9883 32219TIP3 OH261761 5.713 4.377 4.152 0.1212 -0.0197 0.1689 32219TIP3 H161762 5.635 4.383 4.097 1.3442 0.6789 -1.6114 32219TIP3 H261763 5.786 4.388 4.091 1.6718 -1.5667 1.6120 32220TIP3 OH261764 8.028 6.970 11.320 -0.5849 0.1064 -0.1126 32220TIP3 H161765 8.046 7.064 11.323 0.8989 -0.1384 -0.4377 32220TIP3 H261766 7.946 6.962 11.272 -1.1075 1.2732 0.5618 32221TIP3 OH261767 3.799 9.213 0.660 -0.1027 0.5368 0.0323 32221TIP3 H161768 3.885 9.171 0.648 -0.3692 0.0450 -0.1565 32221TIP3 H261769 3.803 9.248 0.749 0.4929 0.9831 -0.1575 32222TIP3 OH261770 3.593 12.191 3.199 -0.5004 -0.4099 0.2542 32222TIP3 H161771 3.678 12.149 3.183 -1.5093 -1.4033 -3.3760 32222TIP3 H261772 3.600 0.015 3.156 -1.4694 -0.7496 -0.6351 32223TIP3 OH261773 6.706 12.023 3.821 -0.2667 0.0255 0.0394 32223TIP3 H161774 6.726 12.117 3.822 -0.3317 0.1248 -2.5131 32223TIP3 H261775 6.698 12.001 3.728 0.0472 -2.5885 0.5654 32224TIP3 OH261776 7.694 9.377 13.829 0.0701 0.2902 0.2677 32224TIP3 H161777 7.613 9.331 13.850 0.0562 -1.1797 -2.5343 32224TIP3 H261778 7.762 9.333 13.881 -0.3458 -1.2205 -0.4296 32225TIP3 OH261779 6.266 0.398 5.783 0.3089 0.4766 0.1945 32225TIP3 H161780 6.290 0.431 5.870 1.3992 2.7381 -0.8649 32225TIP3 H261781 6.236 0.475 5.736 -1.0416 -0.8451 -1.2249 32226TIP3 OH261782 9.644 2.731 9.305 0.1694 -0.0391 0.3034 32226TIP3 H161783 9.589 2.707 9.230 -0.0259 -2.4837 1.1320 32226TIP3 H261784 9.707 2.795 9.270 -1.2418 0.4793 -1.3961 32227TIP3 OH261785 9.820 6.036 1.250 0.1785 0.5023 -0.3209 32227TIP3 H161786 9.890 5.997 1.303 -0.4048 0.0503 0.1167 32227TIP3 H261787 9.745 5.979 1.263 0.0685 0.2780 -1.7858 32228TIP3 OH261788 6.855 7.952 13.578 0.0047 -0.4942 0.3009 32228TIP3 H161789 6.903 7.899 13.642 -0.4368 0.0747 1.1322 32228TIP3 H261790 6.798 8.007 13.632 -0.1687 0.2043 -0.5834 32229TIP3 OH261791 2.772 10.254 2.545 -0.5489 0.2166 -0.0535 32229TIP3 H161792 2.717 10.332 2.554 -0.3037 0.3067 0.6545 32229TIP3 H261793 2.726 10.200 2.480 -0.3611 1.2625 -1.0923 32230TIP3 OH261794 0.482 5.027 13.488 0.2850 -0.5038 0.2931 32230TIP3 H161795 0.465 4.974 13.410 0.5177 -0.0824 -0.0492 32230TIP3 H261796 0.567 4.995 13.520 0.5886 -0.1240 -0.1069 32231TIP3 OH261797 5.875 5.375 12.480 0.2203 0.2456 -0.2360 32231TIP3 H161798 5.820 5.434 12.531 -1.1719 0.7710 -2.2303 32231TIP3 H261799 5.906 5.429 12.407 3.9119 0.1361 1.0510 32232TIP3 OH261800 9.160 11.688 13.265 -0.1058 -0.7108 -0.2918 32232TIP3 H161801 9.214 11.682 13.186 -0.2421 -1.3808 -0.3409 32232TIP3 H261802 9.222 11.709 13.335 0.0974 -0.6577 -0.4875 32233TIP3 OH261803 9.580 6.008 13.343 -0.1438 -0.3193 -1.2448 32233TIP3 H161804 9.640 5.958 13.289 0.1316 -0.9858 -0.3487 32233TIP3 H261805 9.555 5.948 13.413 0.2169 0.7849 -0.1279 32234TIP3 OH261806 6.702 1.172 14.212 -0.4975 0.3162 -0.0283 32234TIP3 H161807 6.784 1.175 14.163 0.2951 -0.1743 1.2132 32234TIP3 H261808 6.669 1.083 14.198 -1.5658 0.9105 -1.6307 32235TIP3 OH261809 1.073 3.780 4.733 0.3677 -0.2277 0.3233 32235TIP3 H161810 1.157 3.777 4.779 -0.2029 -1.7006 1.3636 32235TIP3 H261811 1.095 3.805 4.643 2.0552 -1.5111 0.3308 32236TIP3 OH261812 9.487 6.800 3.394 0.2540 0.2833 -0.0106 32236TIP3 H161813 9.436 6.725 3.424 1.1074 -1.3649 -2.4330 32236TIP3 H261814 9.529 6.833 3.473 -0.2393 -1.7177 1.1523 32237TIP3 OH261815 9.502 0.815 2.603 -0.2726 -0.8056 0.3095 32237TIP3 H161816 9.477 0.723 2.602 -0.9563 -0.6347 -1.4186 32237TIP3 H261817 9.537 0.832 2.516 -1.7731 0.9596 -0.0096 32238TIP3 OH261818 10.133 8.952 4.706 -0.4404 0.7597 -0.0781 32238TIP3 H161819 10.159 8.866 4.739 0.9040 0.8935 -0.7089 32238TIP3 H261820 10.139 8.944 4.611 -1.8575 1.0984 -0.2218 32239TIP3 OH261821 11.279 1.895 5.449 -0.4553 0.7564 0.5062 32239TIP3 H161822 11.333 1.969 5.420 0.2314 -0.0983 -0.4391 32239TIP3 H261823 11.248 1.922 5.535 1.4607 1.3043 1.0901 32240TIP3 OH261824 6.011 10.268 13.605 -0.1237 0.0469 -0.0638 32240TIP3 H161825 6.025 10.286 13.512 -0.9297 -0.7197 -0.3514 32240TIP3 H261826 5.946 10.333 13.632 -0.0962 0.0926 -0.1075 32241TIP3 OH261827 4.890 10.689 5.703 -0.1797 -0.3951 -0.1175 32241TIP3 H161828 4.843 10.771 5.693 -0.7471 -0.6058 0.7127 32241TIP3 H261829 4.944 10.701 5.782 -0.0183 -0.6989 -0.1779 32242TIP3 OH261830 9.411 1.925 1.182 -0.1524 -0.9532 -0.2142 32242TIP3 H161831 9.494 1.932 1.228 -0.0265 0.5940 -0.6052 32242TIP3 H261832 9.422 1.981 1.105 -1.9246 0.2688 0.3505 32243TIP3 OH261833 8.875 0.481 4.465 0.4782 -0.5255 -0.1500 32243TIP3 H161834 8.932 0.539 4.415 -0.0416 0.4506 0.3342 32243TIP3 H261835 8.934 0.427 4.517 0.9866 -0.6309 -0.8334 32244TIP3 OH261836 11.129 7.269 4.068 -0.7145 0.0735 0.4206 32244TIP3 H161837 11.159 7.205 4.003 -0.5491 0.6808 -0.1259 32244TIP3 H261838 11.180 7.250 4.146 2.1884 1.8541 -0.8314 32245TIP3 OH261839 2.273 4.221 9.771 0.2485 -0.1507 0.1889 32245TIP3 H161840 2.238 4.166 9.840 3.3198 -0.7947 1.3747 32245TIP3 H261841 2.324 4.162 9.715 0.1588 0.8274 -0.9936 32246TIP3 OH261842 3.368 3.848 12.855 -0.0594 0.6414 -0.3313 32246TIP3 H161843 3.295 3.811 12.905 -0.6513 -0.4922 -1.9690 32246TIP3 H261844 3.404 3.916 12.912 -1.6996 0.4753 0.9607 32247TIP3 OH261845 10.173 3.663 0.949 0.6141 -0.1095 -0.1018 32247TIP3 H161846 10.183 3.657 0.854 -3.1846 0.6617 -0.7080 32247TIP3 H261847 10.174 3.572 0.979 -2.4075 -0.8073 -1.6309 32248TIP3 OH261848 1.742 1.098 1.828 -0.2292 -0.0636 -0.4203 32248TIP3 H161849 1.734 1.036 1.756 -2.4530 -0.8485 0.3955 32248TIP3 H261850 1.782 1.175 1.790 0.6986 -1.2548 -1.9540 32249TIP3 OH261851 5.733 6.567 10.267 0.7090 -0.3313 -0.3935 32249TIP3 H161852 5.762 6.579 10.358 0.3721 -1.2355 -0.1538 32249TIP3 H261853 5.672 6.639 10.251 1.4901 0.3855 -0.2213 32250TIP3 OH261854 5.769 2.637 13.119 0.0427 0.2890 0.1499 32250TIP3 H161855 5.847 2.655 13.065 -0.9461 -0.7668 -1.7373 32250TIP3 H261856 5.799 2.649 13.209 2.1827 0.6788 -0.5556 32251TIP3 OH261857 0.667 9.305 3.602 0.2503 0.1726 -0.3229 32251TIP3 H161858 0.586 9.345 3.635 1.1691 -0.4757 3.0852 32251TIP3 H261859 0.730 9.377 3.601 0.5688 -0.0736 0.7615 32252TIP3 OH261860 6.343 5.085 1.168 -0.2734 -0.3906 0.3911 32252TIP3 H161861 6.318 4.999 1.135 -1.4827 -0.1910 0.7363 32252TIP3 H261862 6.370 5.134 1.090 0.9309 -1.2251 0.2579 32253TIP3 OH261863 9.096 7.966 10.665 -0.2400 -0.2705 0.1727 32253TIP3 H161864 9.032 7.961 10.736 0.4107 -5.9527 0.8722 32253TIP3 H261865 9.047 7.940 10.587 0.2862 -0.1671 -0.1959 32254TIP3 OH261866 2.207 6.696 0.001 -0.6409 0.4583 -0.0558 32254TIP3 H161867 2.216 6.601 14.229 -0.8659 0.2861 1.9582 32254TIP3 H261868 2.159 6.719 14.154 -1.4937 -1.2554 -0.0999 32255TIP3 OH261869 10.894 2.564 5.179 0.1568 -0.4862 0.3107 32255TIP3 H161870 10.801 2.570 5.201 0.7113 0.6532 2.7748 32255TIP3 H261871 10.910 2.635 5.118 -0.5150 -0.4082 0.2269 32256TIP3 OH261872 9.675 8.985 12.022 -0.2017 -0.1594 0.5916 32256TIP3 H161873 9.669 8.941 12.106 -1.6567 0.7812 1.0143 32256TIP3 H261874 9.725 9.064 12.040 -0.7671 0.1899 0.6512 32257TIP3 OH261875 10.599 2.617 2.943 0.6551 0.0682 -0.0130 32257TIP3 H161876 10.634 2.577 3.022 1.2135 -1.4939 -0.9863 32257TIP3 H261877 10.564 2.543 2.893 2.4407 0.6281 -2.2668 32258TIP3 OH261878 4.245 8.591 0.400 -0.0055 -0.0797 0.0890 32258TIP3 H161879 4.164 8.596 0.451 0.0619 -0.1953 0.2066 32258TIP3 H261880 4.218 8.554 0.316 -0.2480 0.8132 -0.2357 32259TIP3 OH261881 0.807 10.266 9.566 0.0363 -0.1176 0.5142 32259TIP3 H161882 0.880 10.217 9.528 0.6068 0.4506 0.8590 32259TIP3 H261883 0.815 10.251 9.661 0.0132 0.3583 0.5941 32260TIP3 OH261884 4.398 6.199 0.835 -0.4190 0.2770 -0.5859 32260TIP3 H161885 4.464 6.176 0.770 0.3363 2.5741 -0.7313 32260TIP3 H261886 4.447 6.240 0.906 -1.5512 0.7941 -0.0645 32261TIP3 OH261887 1.210 7.689 12.781 -0.1413 -0.0246 0.0458 32261TIP3 H161888 1.196 7.619 12.717 0.5680 0.2638 -0.4405 32261TIP3 H261889 1.188 7.769 12.733 -1.4543 0.0695 0.7574 32262TIP3 OH261890 8.436 9.846 11.263 -0.3890 -0.5771 0.2744 32262TIP3 H161891 8.371 9.906 11.298 0.0862 -0.4073 0.8737 32262TIP3 H261892 8.473 9.803 11.340 1.7695 0.9242 0.1356 32263TIP3 OH261893 3.346 1.245 9.344 0.3260 0.3699 0.0563 32263TIP3 H161894 3.401 1.307 9.297 0.3260 0.6778 0.4574 32263TIP3 H261895 3.259 1.256 9.304 0.7379 -0.8145 -1.2508 32264TIP3 OH261896 0.066 11.582 1.391 -0.4869 -0.1813 0.0243 32264TIP3 H161897 0.098 11.502 1.433 1.3143 0.4767 -0.0169 32264TIP3 H261898 0.003 11.551 1.325 0.7148 -1.6381 -0.4951 32265TIP3 OH261899 0.486 3.240 3.395 -0.0724 0.6712 0.2373 32265TIP3 H161900 0.465 3.294 3.320 -0.1446 -2.1416 -1.9566 32265TIP3 H261901 0.578 3.259 3.414 0.4255 0.2945 -1.6487 32266TIP3 OH261902 11.841 11.325 4.123 -0.1612 -0.1426 0.8591 32266TIP3 H161903 11.874 11.252 4.071 -1.2504 0.8050 -1.3395 32266TIP3 H261904 11.857 11.300 4.214 -0.1032 -2.8766 0.1784 32267TIP3 OH261905 7.482 5.413 12.810 -0.6713 -0.3490 0.3013 32267TIP3 H161906 7.410 5.355 12.834 -0.7664 -0.0996 0.6328 32267TIP3 H261907 7.480 5.482 12.876 -1.6663 0.9942 -1.0315 32268TIP3 OH261908 6.902 10.836 5.833 0.1735 0.3462 0.0763 32268TIP3 H161909 6.820 10.860 5.790 -0.5909 -2.3571 -0.1168 32268TIP3 H261910 6.885 10.847 5.926 -0.8954 -1.3523 0.1247 32269TIP3 OH261911 4.971 1.864 10.891 -0.0523 0.4302 0.2436 32269TIP3 H161912 4.875 1.865 10.894 -0.1107 -1.4761 3.4111 32269TIP3 H261913 4.997 1.919 10.965 1.3295 0.7730 -0.4800 32270TIP3 OH261914 1.966 2.556 2.496 0.1074 0.1905 -0.0929 32270TIP3 H161915 1.907 2.626 2.469 0.8822 0.5911 -0.7744 32270TIP3 H261916 1.916 2.476 2.481 -0.4454 0.5446 -0.1810 32271TIP3 OH261917 11.449 6.703 2.984 0.7432 -0.0823 -0.0476 32271TIP3 H161918 11.533 6.748 2.975 2.1688 -2.5506 -0.1821 32271TIP3 H261919 11.473 6.611 2.995 -1.8904 -0.6650 1.8261 32272TIP3 OH261920 4.976 4.895 5.218 0.5356 -0.3893 -0.4004 32272TIP3 H161921 4.908 4.893 5.285 1.1196 2.2299 0.4010 32272TIP3 H261922 4.947 4.963 5.158 0.9744 -1.3899 -1.7918 32273TIP3 OH261923 3.771 9.453 11.358 -0.2115 -0.8302 0.3313 32273TIP3 H161924 3.712 9.460 11.433 0.7290 -3.1574 1.3724 32273TIP3 H261925 3.762 9.362 11.329 1.7140 -0.8109 -0.4623 32274TIP3 OH261926 5.497 7.794 12.641 0.2320 0.9133 -0.1505 32274TIP3 H161927 5.416 7.761 12.603 0.6354 -1.2175 0.7131 32274TIP3 H261928 5.566 7.741 12.600 0.8404 -0.0223 1.9463 32275TIP3 OH261929 10.845 6.731 13.491 0.0214 0.1147 -0.0420 32275TIP3 H161930 10.910 6.758 13.426 1.0257 0.9126 1.2413 32275TIP3 H261931 10.894 6.726 13.573 -1.3012 -0.4335 0.7460 32276TIP3 OH261932 7.741 8.788 2.301 0.1448 -0.6209 -0.3775 32276TIP3 H161933 7.709 8.705 2.338 3.3884 -2.0464 -0.4003 32276TIP3 H261934 7.685 8.804 2.225 -2.6293 -0.9935 1.4521 32277TIP3 OH261935 2.490 9.896 0.645 0.5020 -0.3208 -0.8040 32277TIP3 H161936 2.551 9.825 0.663 0.1525 -0.0345 1.8770 32277TIP3 H261937 2.537 9.975 0.671 0.6587 0.4359 -3.1705 32278TIP3 OH261938 7.555 6.705 10.840 -0.3846 -0.5964 -0.0373 32278TIP3 H161939 7.493 6.744 10.779 0.2942 -0.8135 -0.8887 32278TIP3 H261940 7.529 6.613 10.845 -0.0325 -0.7320 -0.5489 32279TIP3 OH261941 7.648 0.917 13.814 0.1069 0.1348 -0.2610 32279TIP3 H161942 7.569 0.962 13.843 -0.7213 -1.0588 -0.6321 32279TIP3 H261943 7.628 0.824 13.822 1.3560 -0.1895 -0.6779 32280TIP3 OH261944 4.075 12.090 13.087 -0.3580 -0.2036 0.0697 32280TIP3 H161945 4.153 12.079 13.032 -1.2273 0.9879 -1.4970 32280TIP3 H261946 4.095 12.042 13.167 2.8743 1.8175 0.6454 32281TIP3 OH261947 9.378 3.597 10.021 -0.0510 0.0089 -0.2982 32281TIP3 H161948 9.372 3.503 10.007 -0.5841 0.1923 -1.4390 32281TIP3 H261949 9.315 3.615 10.091 -1.0849 -0.2891 -1.1292 32282TIP3 OH261950 11.204 6.073 12.564 0.0259 -0.8018 -0.9064 32282TIP3 H161951 11.145 6.139 12.602 -1.0460 -1.2662 -1.7125 32282TIP3 H261952 11.256 6.042 12.638 -0.3813 0.0088 -0.2700 32283TIP3 OH261953 1.923 6.423 4.092 0.2666 0.1690 -0.5743 32283TIP3 H161954 1.988 6.354 4.105 -0.8392 -0.9278 -0.5721 32283TIP3 H261955 1.896 6.448 4.180 -1.1931 -1.2902 -0.5531 32284TIP3 OH261956 4.833 4.285 3.673 0.1378 -0.1738 -0.3745 32284TIP3 H161957 4.923 4.299 3.641 -0.8592 1.0803 -2.9062 32284TIP3 H261958 4.829 4.336 3.754 1.5908 0.1389 -0.4569 32285TIP3 OH261959 1.551 0.757 0.620 0.2629 0.4816 0.4771 32285TIP3 H161960 1.552 0.852 0.619 1.1580 0.5852 -3.2464 32285TIP3 H261961 1.635 0.731 0.581 -1.8828 -1.5650 -3.3674 32286TIP3 OH261962 1.424 3.989 9.762 0.0664 -0.2785 -0.6257 32286TIP3 H161963 1.458 3.940 9.837 -0.0724 -1.6102 -1.3950 32286TIP3 H261964 1.491 3.976 9.694 0.3025 1.1089 -0.6746 32287TIP3 OH261965 10.561 8.354 12.806 -0.1148 0.3886 -0.2713 32287TIP3 H161966 10.467 8.350 12.819 -0.0608 -0.0106 -0.0171 32287TIP3 H261967 10.583 8.274 12.757 0.4586 -0.8829 1.9323 32288TIP3 OH261968 8.805 5.971 14.150 -0.7018 0.5740 0.5307 32288TIP3 H161969 8.818 5.881 14.180 2.3579 0.5615 -0.5677 32288TIP3 H261970 8.824 5.968 14.057 1.6735 2.6918 0.8417 32289TIP3 OH261971 3.879 2.378 10.857 -0.5206 -0.4605 -0.1846 32289TIP3 H161972 3.787 2.404 10.862 -0.2278 1.7119 -3.1034 32289TIP3 H261973 3.884 2.320 10.781 0.7558 1.0893 -1.3600 32290TIP3 OH261974 7.685 1.059 9.976 0.9663 0.7141 0.1101 32290TIP3 H161975 7.736 1.132 10.011 -0.4577 0.7856 2.3087 32290TIP3 H261976 7.708 0.985 10.032 -0.2099 0.4097 0.2325 32291TIP3 OH261977 0.597 4.668 2.486 0.0872 -0.0528 -0.1307 32291TIP3 H161978 0.566 4.580 2.468 -0.2233 0.1105 -0.3933 32291TIP3 H261979 0.637 4.662 2.573 0.8942 -0.6648 -0.5293 32292TIP3 OH261980 11.650 6.625 8.494 -0.2645 0.2723 0.8521 32292TIP3 H161981 11.734 6.586 8.518 -1.1713 -1.1718 1.8063 32292TIP3 H261982 11.601 6.629 8.576 -1.5336 0.0406 0.1240 32293TIP3 OH261983 6.774 7.499 4.497 0.4439 -0.1636 0.0855 32293TIP3 H161984 6.845 7.534 4.444 1.5235 -0.1002 1.5031 32293TIP3 H261985 6.818 7.448 4.565 -0.8973 -0.5623 0.6954 32294TIP3 OH261986 0.771 5.106 0.051 -0.0672 0.0104 -0.1419 32294TIP3 H161987 0.678 5.105 0.028 -0.0690 0.1026 -0.1379 32294TIP3 H261988 0.801 5.194 0.028 -0.0795 0.1203 0.2460 32295TIP3 OH261989 0.218 4.583 3.224 -0.6852 0.0770 0.3748 32295TIP3 H161990 0.164 4.662 3.221 -0.9676 -0.1248 0.0713 32295TIP3 H261991 0.173 4.526 3.287 0.9753 1.1994 2.7632 32296TIP3 OH261992 10.474 5.150 0.063 0.3332 0.2797 -0.1278 32296TIP3 H161993 10.543 5.118 0.005 0.2651 -1.3628 0.6576 32296TIP3 H261994 10.510 5.138 0.151 -0.5158 0.4879 0.2514 32297TIP3 OH261995 2.634 12.211 4.225 -0.0020 0.4668 0.3150 32297TIP3 H161996 2.708 12.151 4.227 0.1335 0.5892 -0.6070 32297TIP3 H261997 2.574 12.179 4.292 0.4682 -0.1720 0.4309 32298TIP3 OH261998 10.291 9.669 9.960 -0.3550 -0.0190 0.0804 32298TIP3 H161999 10.261 9.619 9.884 1.8455 1.2483 -1.7704 32298TIP3 H262000 10.377 9.632 9.981 -0.1472 0.8149 0.7809 32299TIP3 OH262001 6.937 3.228 10.876 0.0036 -0.0355 -0.4045 32299TIP3 H162002 6.904 3.164 10.812 -0.1730 0.5102 -0.8635 32299TIP3 H262003 6.943 3.310 10.828 1.2652 0.0693 -0.1010 32300TIP3 OH262004 0.115 8.322 11.858 0.4329 0.1175 0.3260 32300TIP3 H162005 0.131 8.315 11.952 0.2830 -0.1014 0.3354 32300TIP3 H262006 0.038 8.378 11.851 0.4342 0.1203 0.3354 32301TIP3 OH262007 3.875 8.295 13.095 0.0251 -0.3266 0.6089 32301TIP3 H162008 3.950 8.324 13.043 0.1460 0.0787 1.0042 32301TIP3 H262009 3.807 8.360 13.078 -0.1130 -0.4871 0.5423 32302TIP3 OH262010 11.485 11.659 12.439 -0.6931 -0.3245 -0.2399 32302TIP3 H162011 11.438 11.725 12.489 -0.8863 -1.0058 0.4991 32302TIP3 H262012 11.440 11.655 12.355 0.3825 1.7095 -0.9677 32303TIP3 OH262013 11.819 10.181 3.494 0.2200 -0.1052 0.3750 32303TIP3 H162014 11.805 10.136 3.411 1.9184 -3.6757 1.8118 32303TIP3 H262015 11.904 10.225 3.484 0.6921 -1.0011 0.3776 32304TIP3 OH262016 1.695 11.088 11.559 -0.3017 -0.1020 -0.3061 32304TIP3 H162017 1.773 11.142 11.561 0.0445 -0.5748 -0.6609 32304TIP3 H262018 1.727 10.999 11.542 -0.7114 -0.7338 1.9672 32305TIP3 OH262019 5.782 9.376 2.554 0.4037 -0.2919 -0.1008 32305TIP3 H162020 5.786 9.287 2.521 1.8561 0.1751 -1.3047 32305TIP3 H262021 5.860 9.385 2.609 0.8881 0.5375 -0.8816 32306TIP3 OH262022 0.231 2.254 10.767 -0.0343 0.5241 0.2355 32306TIP3 H162023 0.180 2.202 10.830 -0.7717 0.0004 -0.7771 32306TIP3 H262024 0.167 2.282 10.701 0.7359 1.0420 -0.3069 32307TIP3 OH262025 6.410 10.227 13.633 0.3121 0.2783 0.8131 32307TIP3 H162026 6.474 10.293 13.606 -1.1682 1.7460 0.7934 32307TIP3 H262027 6.377 10.258 13.717 -0.3736 -0.4581 0.8257 32308TIP3 OH262028 11.318 0.894 9.426 0.3346 -0.0589 0.0509 32308TIP3 H162029 11.394 0.930 9.379 0.3110 -0.7471 -0.5322 32308TIP3 H262030 11.256 0.872 9.356 0.1758 -0.8212 0.4294 32309TIP3 OH262031 10.835 8.143 8.601 -0.3569 -0.9917 0.1383 32309TIP3 H162032 10.921 8.121 8.566 -0.0951 0.4670 -0.1708 32309TIP3 H262033 10.776 8.080 8.560 0.5151 -1.8876 0.2138 32310TIP3 OH262034 10.143 2.416 11.131 0.1961 0.1211 0.4090 32310TIP3 H162035 10.221 2.365 11.111 0.3820 -0.3462 2.1621 32310TIP3 H262036 10.085 2.354 11.176 -0.3293 0.9875 0.9511 32311TIP3 OH262037 11.312 0.759 4.313 -0.2626 0.1075 0.0181 32311TIP3 H162038 11.299 0.665 4.325 0.0018 0.3091 2.3342 32311TIP3 H262039 11.248 0.799 4.371 0.5143 1.3317 0.0638 32312TIP3 OH262040 11.578 7.203 11.559 -0.5052 0.3265 -0.4758 32312TIP3 H162041 11.516 7.276 11.555 -3.8215 -2.0570 1.8118 32312TIP3 H262042 11.645 7.233 11.620 -0.1967 2.3869 -1.7099 32313TIP3 OH262043 3.495 3.769 13.484 -0.2955 -0.1468 0.4588 32313TIP3 H162044 3.486 3.712 13.561 -0.1859 -0.0530 0.5423 32313TIP3 H262045 3.460 3.853 13.513 -0.0186 -0.0421 0.4851 32314TIP3 OH262046 7.319 9.945 10.504 0.4547 0.0310 0.4198 32314TIP3 H162047 7.292 9.873 10.447 -0.1742 0.1188 0.6010 32314TIP3 H262048 7.253 10.013 10.490 0.7184 0.3454 0.6877 32315TIP3 OH262049 1.764 1.359 11.431 -0.5116 -0.0649 -0.3783 32315TIP3 H162050 1.701 1.290 11.414 -1.1528 -0.3745 2.6778 32315TIP3 H262051 1.849 1.318 11.415 -0.9498 -0.4638 -1.8806 32316TIP3 OH262052 3.807 12.168 1.362 0.4910 -0.4952 0.3981 32316TIP3 H162053 3.722 12.208 1.347 -0.7677 -1.6311 3.5211 32316TIP3 H262054 3.869 12.241 1.362 -0.6488 0.5127 -0.6781 32317TIP3 OH262055 9.802 3.769 14.134 0.1201 0.0500 0.5640 32317TIP3 H162056 9.832 3.793 14.046 -1.1436 -1.3919 -0.3196 32317TIP3 H262057 9.876 3.722 14.173 -0.5416 -2.8145 -1.2993 32318TIP3 OH262058 4.534 8.637 0.366 -0.1834 -0.0240 0.1965 32318TIP3 H162059 4.580 8.672 0.442 2.5268 -2.6248 -0.0403 32318TIP3 H262060 4.449 8.609 0.400 -0.2675 1.7081 1.5111 32319TIP3 OH262061 3.095 4.778 13.733 -0.1919 0.0888 0.3660 32319TIP3 H162062 3.044 4.705 13.699 -0.9003 0.4178 0.6935 32319TIP3 H262063 3.039 4.855 13.720 1.2519 0.8746 -1.6327 32320TIP3 OH262064 8.637 7.362 12.123 -0.1851 0.0833 -0.1816 32320TIP3 H162065 8.603 7.443 12.159 0.1719 -0.2036 0.8097 32320TIP3 H262066 8.646 7.303 12.198 0.1123 -0.6817 -0.7973 32321TIP3 OH262067 1.454 6.712 2.059 -0.6218 0.2412 -0.3812 32321TIP3 H162068 1.374 6.722 2.008 -1.7799 1.6500 1.5597 32321TIP3 H262069 1.506 6.790 2.038 -1.2492 0.9996 0.7277 32322TIP3 OH262070 5.646 8.705 12.075 -0.0595 0.0605 -0.1006 32322TIP3 H162071 5.571 8.735 12.023 -0.1800 1.0608 0.6186 32322TIP3 H262072 5.611 8.698 12.165 0.6043 0.1393 0.1678 32323TIP3 OH262073 4.242 3.388 1.925 -0.0937 -0.3450 -0.8234 32323TIP3 H162074 4.166 3.376 1.982 1.0237 3.9611 2.0413 32323TIP3 H262075 4.207 3.380 1.836 -2.9704 -2.4432 0.3415 32324TIP3 OH262076 6.673 7.969 2.948 -0.3081 0.2027 -0.5275 32324TIP3 H162077 6.644 8.058 2.967 -0.8742 -0.1718 0.4328 32324TIP3 H262078 6.649 7.918 3.026 -1.8497 -1.2276 -1.8552 32325TIP3 OH262079 2.446 10.015 13.945 -0.9669 -0.1052 0.3675 32325TIP3 H162080 2.475 10.105 13.931 1.2090 -0.8666 -0.4527 32325TIP3 H262081 2.450 9.974 13.859 -2.0705 -0.9607 0.7015 32326TIP3 OH262082 4.938 4.729 10.787 0.4477 0.1776 -0.5531 32326TIP3 H162083 4.853 4.771 10.798 0.5350 0.3496 -0.5294 32326TIP3 H262084 4.982 4.742 10.871 -0.0945 -1.2611 -0.0291 32327TIP3 OH262085 7.502 1.414 3.924 0.3535 -0.3066 -0.1196 32327TIP3 H162086 7.452 1.468 3.862 1.5648 1.2606 0.2134 32327TIP3 H262087 7.573 1.378 3.872 -0.2124 -1.2671 -0.2427 32328TIP3 OH262088 10.103 7.998 10.983 0.0415 -0.0823 0.0080 32328TIP3 H162089 10.044 8.061 11.024 -0.4928 1.0146 -2.3097 32328TIP3 H262090 10.147 7.955 11.057 -2.5867 0.0491 1.7885 32329TIP3 OH262091 3.053 6.906 11.114 0.3064 -0.2101 -0.0650 32329TIP3 H162092 3.101 6.890 11.033 -0.3578 0.2707 -0.5678 32329TIP3 H262093 3.006 6.988 11.097 0.0095 -0.2129 0.7390 32330TIP3 OH262094 8.859 0.386 2.655 -0.1007 -0.6949 0.7187 32330TIP3 H162095 8.848 0.444 2.730 0.0373 -1.0280 1.0002 32330TIP3 H262096 8.915 0.434 2.595 -2.1211 0.5799 -0.2545 32331TIP3 OH262097 7.502 5.589 10.702 0.2364 -0.2177 0.0267 32331TIP3 H162098 7.519 5.625 10.615 -0.4996 0.9888 0.3586 32331TIP3 H262099 7.490 5.495 10.687 -0.3463 0.0316 -1.2438 32332TIP3 OH262100 8.300 12.143 1.979 -0.4596 -0.0919 -0.2524 32332TIP3 H162101 8.206 12.140 1.963 -0.6653 0.8428 0.6921 32332TIP3 H262102 8.328 12.052 1.972 -1.4477 -0.3974 -0.4235 32333TIP3 OH262103 8.859 4.460 12.178 0.2333 0.2679 0.3250 32333TIP3 H162104 8.773 4.434 12.145 0.1821 1.0487 -0.1623 32333TIP3 H262105 8.841 4.516 12.253 0.3486 -1.0377 1.3821 32334TIP3 OH262106 7.345 4.694 1.098 0.5376 0.0178 0.0138 32334TIP3 H162107 7.285 4.768 1.083 1.3226 0.6434 -0.1156 32334TIP3 H262108 7.289 4.617 1.093 -0.2115 0.5685 -0.3934 32335TIP3 OH262109 6.504 0.372 3.821 0.3427 0.4360 0.5648 32335TIP3 H162110 6.421 0.417 3.832 1.0117 1.8703 0.0036 32335TIP3 H262111 6.538 0.405 3.738 1.9354 0.6584 1.2711 32336TIP3 OH262112 5.656 7.860 1.131 0.5460 0.0658 -0.0128 32336TIP3 H162113 5.675 7.788 1.070 0.9529 -0.4104 0.6641 32336TIP3 H262114 5.581 7.828 1.182 -2.1162 1.8455 -2.5364 32337TIP3 OH262115 7.402 6.914 1.565 -0.4989 0.3655 0.2368 32337TIP3 H162116 7.394 6.998 1.610 -1.5784 -0.3203 1.3855 32337TIP3 H262117 7.355 6.852 1.621 0.7146 -1.1184 -0.3056 32338TIP3 OH262118 10.929 2.801 3.077 -0.4337 -0.2244 -0.7311 32338TIP3 H162119 10.943 2.727 3.017 0.0113 -1.3508 0.6933 32338TIP3 H262120 10.945 2.878 3.024 1.1804 -1.2092 -1.7846 32339TIP3 OH262121 10.355 8.851 13.977 0.5390 -0.3061 0.3352 32339TIP3 H162122 10.381 8.773 13.927 -0.0072 -0.0405 -0.3744 32339TIP3 H262123 10.412 8.850 14.054 -0.4783 -2.2390 1.1235 32340TIP3 OH262124 0.810 3.214 8.122 0.1686 0.0021 0.4274 32340TIP3 H162125 0.852 3.205 8.037 0.3118 -2.4063 0.6731 32340TIP3 H262126 0.739 3.149 8.121 0.1485 -0.0585 2.1097 32341TIP3 OH262127 9.248 2.424 9.850 -0.3393 0.9865 0.6636 32341TIP3 H162128 9.273 2.504 9.897 3.3683 0.7772 -0.6232 32341TIP3 H262129 9.288 2.353 9.900 1.6287 0.5669 -1.3253 32342TIP3 OH262130 5.922 7.456 10.555 0.7248 0.0291 0.3086 32342TIP3 H162131 5.986 7.526 10.544 1.5402 -0.6140 0.8577 32342TIP3 H262132 5.890 7.466 10.644 0.8440 -0.2925 0.3902 32343TIP3 OH262133 4.583 1.702 2.589 -0.0328 -0.2755 -0.2450 32343TIP3 H162134 4.616 1.712 2.500 -0.7958 0.8535 -0.4216 32343TIP3 H262135 4.550 1.789 2.612 0.7802 -0.3711 1.4000 32344TIP3 OH262136 4.997 3.923 0.526 0.2133 0.8828 0.3506 32344TIP3 H162137 4.907 3.891 0.529 0.4856 0.0423 -0.2171 32344TIP3 H262138 4.990 4.015 0.552 -0.7918 0.8016 0.4135 32345TIP3 OH262139 4.726 0.451 12.066 -0.5090 0.1652 0.0823 32345TIP3 H162140 4.754 0.538 12.039 0.9742 -0.5758 -0.9469 32345TIP3 H262141 4.634 0.446 12.041 -0.0800 0.7418 -1.8301 32346TIP3 OH262142 2.027 8.567 9.983 0.0656 0.1473 -0.6045 32346TIP3 H162143 1.956 8.503 9.986 -0.3652 0.6275 1.4500 32346TIP3 H262144 2.106 8.515 9.977 -0.2829 -0.6304 0.9073 32347TIP3 OH262145 7.450 8.255 10.835 0.1560 0.5403 0.3072 32347TIP3 H162146 7.490 8.200 10.903 -1.3783 -0.9314 0.0975 32347TIP3 H262147 7.405 8.193 10.778 -1.7022 2.0036 0.0672 32348TIP3 OH262148 0.943 0.681 1.934 0.2060 -0.2445 -0.5876 32348TIP3 H162149 0.862 0.675 1.883 -1.2227 2.3342 1.1626 32348TIP3 H262150 0.983 0.763 1.906 0.8880 -0.2382 0.3514 32349TIP3 OH262151 9.911 12.179 13.547 0.1257 0.0260 0.0717 32349TIP3 H162152 9.880 12.205 13.460 -1.8017 0.5260 0.8511 32349TIP3 H262153 9.974 12.246 13.572 0.4752 0.0337 -0.8157 32350TIP3 OH262154 3.149 9.958 5.243 -0.8799 0.6278 -0.3496 32350TIP3 H162155 3.079 9.911 5.287 0.1998 -0.9378 -0.2441 32350TIP3 H262156 3.186 10.016 5.311 -0.9775 0.2124 0.0609 32351TIP3 OH262157 8.210 10.957 2.575 0.9506 0.2307 -0.1231 32351TIP3 H162158 8.273 11.022 2.546 0.4005 0.2469 -1.3610 32351TIP3 H262159 8.145 11.007 2.625 0.6682 0.5905 -0.8501 32352TIP3 OH262160 8.076 9.620 0.213 -0.2847 -0.0865 0.4122 32352TIP3 H162161 8.146 9.659 0.160 -0.0609 -0.2131 0.6109 32352TIP3 H262162 8.073 9.529 0.184 -0.1662 -0.1549 0.6126 32353TIP3 OH262163 6.446 6.608 10.569 -0.2487 0.9822 0.5998 32353TIP3 H162164 6.435 6.519 10.601 -1.6400 1.4139 1.4030 32353TIP3 H262165 6.418 6.604 10.477 0.3668 0.4636 0.4291 32354TIP3 OH262166 2.233 4.310 0.500 0.4811 0.9057 -0.0274 32354TIP3 H162167 2.285 4.342 0.427 -0.1548 -1.8678 -1.8512 32354TIP3 H262168 2.147 4.289 0.462 0.9031 -3.0804 0.7341 32355TIP3 OH262169 3.725 6.930 11.444 -0.1842 0.2198 0.1193 32355TIP3 H162170 3.756 6.872 11.512 2.2157 -1.1315 -1.9745 32355TIP3 H262171 3.804 6.962 11.400 -1.5281 2.7903 -0.6782 32356TIP3 OH262172 10.794 2.454 12.620 0.2781 -0.4238 -0.2812 32356TIP3 H162173 10.777 2.487 12.532 1.2048 -0.8536 -0.6347 32356TIP3 H262174 10.721 2.487 12.673 -0.0125 0.2704 -1.0968 32357TIP3 OH262175 7.948 7.477 0.415 0.5243 0.4112 -0.1671 32357TIP3 H162176 7.974 7.457 0.505 0.4032 0.9405 -0.0091 32357TIP3 H262177 7.898 7.401 0.386 -3.1579 1.9042 1.6915 32358TIP3 OH262178 2.928 11.006 2.498 -0.2239 0.1860 -0.8494 32358TIP3 H162179 2.847 11.015 2.547 -0.5727 -2.1862 -0.8682 32358TIP3 H262180 2.900 10.981 2.410 0.5126 -1.0071 -0.7642 32359TIP3 OH262181 4.444 2.149 10.485 -0.4056 -0.3969 0.3185 32359TIP3 H162182 4.425 2.232 10.441 -0.7978 -0.4273 0.4323 32359TIP3 H262183 4.388 2.085 10.441 -1.6283 -0.2312 1.5772 32360TIP3 OH262184 8.026 7.588 14.197 0.0491 0.7991 -0.4939 32360TIP3 H162185 8.017 7.549 14.109 0.9020 -2.1948 0.6268 32360TIP3 H262186 8.063 7.675 14.181 3.9511 -1.0668 -3.0108 32361TIP3 OH262187 6.466 3.552 11.902 -0.0928 -0.4709 0.3977 32361TIP3 H162188 6.385 3.545 11.852 -0.1665 -1.2170 0.6156 32361TIP3 H262189 6.453 3.629 11.958 -0.5588 -0.4581 0.2732 32362TIP3 OH262190 7.689 9.450 0.680 -0.2029 0.1617 -0.0802 32362TIP3 H162191 7.746 9.463 0.604 0.3553 0.3433 0.3658 32362TIP3 H262192 7.738 9.392 0.737 -0.6978 -0.1144 0.0728 32363TIP3 OH262193 7.714 2.676 9.979 0.1952 -0.5103 0.1604 32363TIP3 H162194 7.644 2.664 9.915 -0.3927 -0.4164 0.7687 32363TIP3 H262195 7.793 2.688 9.927 0.0787 -2.4857 -0.5146 32364TIP3 OH262196 1.200 8.903 2.082 0.5109 -0.0817 -0.2840 32364TIP3 H162197 1.227 8.856 2.161 -0.4509 -2.5739 -1.3391 32364TIP3 H262198 1.218 8.842 2.010 -2.2603 0.4703 -1.5928 32365TIP3 OH262199 4.187 6.849 12.129 0.3643 0.4852 0.2065 32365TIP3 H162200 4.223 6.843 12.040 -0.1461 -0.7697 0.0615 32365TIP3 H262201 4.093 6.835 12.117 0.4893 -1.5383 1.0932 32366TIP3 OH262202 6.805 0.394 13.466 0.0251 0.2941 0.2845 32366TIP3 H162203 6.826 0.334 13.537 1.4129 -0.4309 -0.6903 32366TIP3 H262204 6.863 0.469 13.481 -0.9586 0.9597 0.9022 32367TIP3 OH262205 11.920 3.689 9.553 0.3998 0.4498 -0.2347 32367TIP3 H162206 11.932 3.730 9.467 -0.2971 -0.7308 -0.9168 32367TIP3 H262207 12.009 3.672 9.583 0.6653 1.2534 -0.5239 32368TIP3 OH262208 1.675 9.743 13.759 0.6632 0.1403 -0.0883 32368TIP3 H162209 1.673 9.722 13.853 1.6845 1.2555 0.2012 32368TIP3 H262210 1.686 9.838 13.756 0.1445 0.1683 -1.3508 32369TIP3 OH262211 7.054 5.916 10.411 0.1033 0.4512 0.0560 32369TIP3 H162212 6.968 5.905 10.372 0.4283 0.9184 -0.8370 32369TIP3 H262213 7.051 6.003 10.451 -0.1521 0.0678 0.8960 32370TIP3 OH262214 4.668 2.458 3.952 0.4003 0.3460 -0.1960 32370TIP3 H162215 4.753 2.459 3.998 0.5150 -1.3102 -0.2841 32370TIP3 H262216 4.673 2.381 3.895 -1.4596 -0.2630 0.3873 32371TIP3 OH262217 3.909 11.464 13.188 0.1743 0.3257 -0.7199 32371TIP3 H162218 3.869 11.381 13.211 0.0682 0.7684 0.8122 32371TIP3 H262219 3.998 11.441 13.161 0.1166 -0.2914 -0.4004 32372TIP3 OH262220 2.445 5.203 3.049 0.2103 0.2235 -0.0048 32372TIP3 H162221 2.501 5.250 2.987 1.5800 0.6093 1.4680 32372TIP3 H262222 2.417 5.125 3.002 -0.4184 1.4373 -1.7918 32373TIP3 OH262223 1.230 3.834 1.720 0.0555 -0.5342 0.3591 32373TIP3 H162224 1.171 3.842 1.645 0.2391 1.9040 0.3841 32373TIP3 H262225 1.260 3.744 1.718 -0.5475 -0.7379 -2.0341 32374TIP3 OH262226 10.605 7.726 0.380 0.5528 0.6824 -0.6522 32374TIP3 H162227 10.606 7.774 0.463 1.4084 0.7892 -0.7135 32374TIP3 H262228 10.625 7.793 0.314 0.3789 0.4992 -0.8895 32375TIP3 OH262229 10.913 4.818 10.273 -0.1923 0.6675 0.1064 32375TIP3 H162230 10.878 4.769 10.347 -0.3656 0.0731 -0.3698 32375TIP3 H262231 10.943 4.901 10.312 0.5270 0.0164 0.9905 32376TIP3 OH262232 10.015 2.660 2.728 -0.4765 -0.1867 -0.1873 32376TIP3 H162233 9.925 2.672 2.696 -0.2946 -0.3941 -0.7880 32376TIP3 H262234 10.070 2.679 2.652 0.0237 0.6498 0.3692 32377TIP3 OH262235 1.455 6.521 1.525 0.3168 -0.6899 -0.0517 32377TIP3 H162236 1.461 6.538 1.619 0.9463 0.6961 -0.3101 32377TIP3 H262237 1.361 6.509 1.508 0.3381 -2.6452 0.9895 32378TIP3 OH262238 3.964 8.610 0.477 -0.1204 0.1079 0.1715 32378TIP3 H162239 3.914 8.593 0.397 -0.7762 -0.1203 0.6280 32378TIP3 H262240 3.899 8.608 0.547 0.1046 2.3144 0.5205 32379TIP3 OH262241 0.393 7.768 11.614 -1.0090 -0.8958 0.1341 32379TIP3 H162242 0.392 7.842 11.553 0.9585 -1.5448 -0.7764 32379TIP3 H262243 0.445 7.798 11.688 -1.8052 -0.7599 0.6588 32380TIP3 OH262244 9.480 7.086 13.735 0.6465 0.0210 -0.4408 32380TIP3 H162245 9.496 7.032 13.813 -1.4586 0.8513 0.6353 32380TIP3 H262246 9.414 7.037 13.685 0.3023 0.5752 -0.5364 32381TIP3 OH262247 8.470 3.309 9.696 -0.2474 0.5478 0.5047 32381TIP3 H162248 8.403 3.277 9.635 0.7372 0.7453 -0.7164 32381TIP3 H262249 8.478 3.402 9.675 2.0681 0.0841 -1.0525 32382TIP3 OH262250 3.294 12.092 2.728 -0.0358 -0.7547 0.0562 32382TIP3 H162251 3.336 12.066 2.810 0.0985 1.6024 0.8084 32382TIP3 H262252 3.255 12.177 2.747 1.6389 0.8153 -2.8273 32383TIP3 OH262253 5.737 3.576 0.282 0.0628 -0.2480 -0.7441 32383TIP3 H162254 5.752 3.500 0.226 -1.8693 0.5777 -2.4904 32383TIP3 H262255 5.650 3.562 0.319 -1.5235 2.2419 -3.1759 32384TIP3 OH262256 10.927 7.998 11.526 -0.0097 0.2610 0.0932 32384TIP3 H162257 10.924 8.045 11.609 -0.8966 0.9697 -0.3181 32384TIP3 H262258 10.892 7.911 11.545 0.5135 0.1612 0.6129 32385TIP3 OH262259 9.681 4.910 1.347 0.0454 -0.5222 -0.2577 32385TIP3 H162260 9.765 4.957 1.341 -0.1382 -0.0713 0.4992 32385TIP3 H262261 9.637 4.951 1.421 -1.2592 -0.1098 -1.2372 32386TIP3 OH262262 11.437 0.551 3.648 0.1262 -0.1070 -0.2907 32386TIP3 H162263 11.363 0.509 3.604 -0.6550 0.4098 0.4690 32386TIP3 H262264 11.510 0.490 3.638 0.3303 0.4926 -3.2646 32387TIP3 OH262265 4.690 8.256 11.100 0.0702 -0.4481 -0.6738 32387TIP3 H162266 4.618 8.194 11.114 -1.4192 1.2241 -0.6382 32387TIP3 H262267 4.715 8.285 11.187 1.8020 -2.0108 -0.5622 32388TIP3 OH262268 4.099 11.060 1.710 0.7713 -0.4005 -0.1881 32388TIP3 H162269 4.014 11.024 1.683 1.0760 0.4562 -2.5301 32388TIP3 H262270 4.084 11.092 1.799 -1.7490 0.8700 -0.9655 32389TIP3 OH262271 10.983 0.785 13.055 0.4100 -0.1228 -0.9022 32389TIP3 H162272 10.888 0.785 13.055 0.3413 0.7344 1.1677 32389TIP3 H262273 11.008 0.694 13.043 -0.7249 -0.5712 -0.0177 32390TIP3 OH262274 8.147 5.145 13.536 -0.2496 -0.1270 -0.5968 32390TIP3 H162275 8.184 5.126 13.450 0.0232 -0.2607 -0.4567 32390TIP3 H262276 8.054 5.156 13.521 -0.4610 -1.7297 -0.6891 32391TIP3 OH262277 7.848 1.434 10.192 -0.6488 -0.3300 0.4492 32391TIP3 H162278 7.843 1.400 10.103 1.9969 -1.3589 0.5982 32391TIP3 H262279 7.876 1.359 10.245 1.1018 1.0027 1.5348 32392TIP3 OH262280 11.375 1.455 2.906 1.0379 -0.1936 -0.8104 32392TIP3 H162281 11.416 1.369 2.915 0.7201 -0.0907 2.6682 32392TIP3 H262282 11.408 1.506 2.980 -2.5175 1.0564 0.1145 32393TIP3 OH262283 0.975 6.888 9.309 -0.6762 0.4941 -0.1039 32393TIP3 H162284 1.007 6.826 9.244 -1.1647 0.0750 0.0465 32393TIP3 H262285 0.995 6.974 9.273 -0.3458 0.2547 -0.4958 32394TIP3 OH262286 8.042 10.681 11.273 -0.7625 0.6156 0.2571 32394TIP3 H162287 8.095 10.730 11.337 -0.1289 1.4146 -0.8428 32394TIP3 H262288 8.052 10.730 11.192 -0.1696 -1.2981 -0.8910 32395TIP3 OH262289 6.439 2.979 2.735 0.9173 0.3882 -0.2982 32395TIP3 H162290 6.427 2.900 2.788 0.8519 -1.1877 -2.4958 32395TIP3 H262291 6.534 2.989 2.728 1.2082 -2.4215 -3.7547 32396TIP3 OH262292 1.670 3.524 3.089 0.5968 -0.2896 0.6220 32396TIP3 H162293 1.737 3.514 3.021 0.2716 -0.3326 0.3077 32396TIP3 H262294 1.703 3.595 3.144 -0.2796 1.4017 -0.9458 32397TIP3 OH262295 11.265 4.782 10.570 0.8530 0.2444 -0.1035 32397TIP3 H162296 11.292 4.783 10.478 1.6457 -1.1965 0.0932 32397TIP3 H262297 11.328 4.840 10.614 0.8926 0.3969 -0.3567 32398TIP3 OH262298 3.514 7.542 0.554 -0.0982 0.2237 -0.2265 32398TIP3 H162299 3.482 7.615 0.606 3.6870 0.9635 1.4078 32398TIP3 H262300 3.462 7.467 0.583 -1.5577 1.5677 0.7784 32399TIP3 OH262301 6.165 9.263 12.252 -0.3964 -0.1973 -0.7716 32399TIP3 H162302 6.256 9.289 12.263 0.6253 -3.3460 -0.7888 32399TIP3 H262303 6.153 9.191 12.315 -3.0402 0.4417 -0.4393 32400TIP3 OH262304 5.674 9.309 0.906 0.3844 -1.0371 -0.1501 32400TIP3 H162305 5.724 9.376 0.953 -0.6967 -0.2060 -0.1417 32400TIP3 H262306 5.703 9.317 0.815 0.7735 -1.0393 -0.0267 32401TIP3 OH262307 10.461 0.258 11.022 -0.5457 -0.0372 -0.2936 32401TIP3 H162308 10.523 0.210 11.077 -3.8602 -2.9271 1.2401 32401TIP3 H262309 10.411 0.311 11.084 -0.9870 0.6930 -1.2536 32402TIP3 OH262310 7.415 8.388 12.132 0.1175 -0.3983 -0.0460 32402TIP3 H162311 7.380 8.384 12.043 1.4067 0.2486 -0.6177 32402TIP3 H262312 7.416 8.298 12.163 2.0170 -1.0098 -1.6804 32403TIP3 OH262313 8.767 4.695 1.543 0.1951 -0.4820 0.0255 32403TIP3 H162314 8.840 4.637 1.517 -0.2242 -1.4767 0.9836 32403TIP3 H262315 8.695 4.635 1.561 -1.8009 0.5793 -3.4869 32404TIP3 OH262316 0.715 4.332 4.224 0.4833 -0.0336 0.1728 32404TIP3 H162317 0.729 4.360 4.314 0.6562 -0.6591 0.3476 32404TIP3 H262318 0.804 4.324 4.188 0.3952 0.9252 -0.2825 32405TIP3 OH262319 6.571 3.686 11.092 0.5885 0.3203 -0.6032 32405TIP3 H162320 6.536 3.764 11.133 4.0759 1.3066 0.8355 32405TIP3 H262321 6.615 3.717 11.013 3.1774 0.1372 0.6813 32406TIP3 OH262322 8.052 5.544 13.160 0.0190 -0.6316 -0.0066 32406TIP3 H162323 8.124 5.481 13.151 2.0998 1.7221 -0.8504 32406TIP3 H262324 7.978 5.502 13.115 1.7959 -1.8105 -2.0061 32407TIP3 OH262325 2.526 5.493 2.016 -0.1271 -0.5638 0.1903 32407TIP3 H162326 2.562 5.541 2.090 0.5055 -2.0155 0.8617 32407TIP3 H262327 2.521 5.402 2.046 0.8796 -1.3415 -1.7964 32408TIP3 OH262328 1.973 10.678 13.914 -0.6533 0.0907 0.6259 32408TIP3 H162329 1.945 10.605 13.859 3.0492 -2.3761 1.6146 32408TIP3 H262330 1.919 10.671 13.992 -0.9355 -1.1083 0.3453 32409TIP3 OH262331 5.836 5.903 0.678 -0.5444 -0.3046 -0.1537 32409TIP3 H162332 5.744 5.921 0.698 -0.7368 2.0153 -2.5901 32409TIP3 H262333 5.881 5.985 0.696 0.9264 -1.1236 0.0641 32410TIP3 OH262334 3.313 8.959 14.200 -0.0550 0.3291 0.1312 32410TIP3 H162335 3.231 8.987 0.008 -0.4056 1.7239 -1.3912 32410TIP3 H262336 3.285 8.906 14.125 0.5880 -3.5854 2.3873 32411TIP3 OH262337 8.263 11.026 11.188 0.1918 -0.0957 0.4701 32411TIP3 H162338 8.201 11.059 11.253 -0.7046 0.6606 -0.7285 32411TIP3 H262339 8.345 11.017 11.235 -0.7015 -0.6758 1.9903 32412TIP3 OH262340 5.004 7.973 1.493 -0.0539 0.1870 -0.4377 32412TIP3 H162341 4.967 8.056 1.463 -2.0592 0.0026 1.2454 32412TIP3 H262342 4.928 7.917 1.510 1.2218 -2.0198 -1.4491 32413TIP3 OH262343 7.425 9.939 11.943 0.4461 -0.1285 0.0448 32413TIP3 H162344 7.343 9.989 11.942 0.2572 -0.2193 2.9202 32413TIP3 H262345 7.413 9.873 11.874 -1.3357 0.6716 -0.4898 32414TIP3 OH262346 4.566 4.246 12.635 0.0054 0.7372 -0.8063 32414TIP3 H162347 4.654 4.234 12.600 -0.1532 -3.5030 -0.2640 32414TIP3 H262348 4.578 4.262 12.728 0.1897 1.9477 -1.0245 32415TIP3 OH262349 12.182 3.827 1.051 -0.1522 0.4589 0.0524 32415TIP3 H162350 12.168 3.902 1.108 1.0967 0.4263 0.4430 32415TIP3 H262351 12.158 3.751 1.105 0.1394 0.4888 0.2312 32416TIP3 OH262352 1.894 8.210 3.899 -0.0962 0.3038 -0.4644 32416TIP3 H162353 1.989 8.204 3.886 -0.2728 -1.0243 -1.3013 32416TIP3 H262354 1.881 8.185 3.990 0.5324 2.7372 0.3586 32417TIP3 OH262355 0.728 0.375 12.030 0.3986 0.1254 -0.0730 32417TIP3 H162356 0.792 0.323 11.982 0.4921 0.7230 -0.6050 32417TIP3 H262357 0.727 0.460 11.986 0.6330 0.7594 1.1011 32418TIP3 OH262358 0.083 4.218 2.478 0.0130 -0.0525 -0.1073 32418TIP3 H162359 0.025 4.270 2.534 2.7908 -0.4892 3.5603 32418TIP3 H262360 0.120 4.282 2.416 -1.2237 1.0167 0.2115 32419TIP3 OH262361 5.260 10.373 13.650 0.0831 0.4044 0.1224 32419TIP3 H162362 5.242 10.389 13.557 -0.4802 -0.2052 0.1161 32419TIP3 H262363 5.225 10.285 13.666 0.3007 0.4480 0.8786 32420TIP3 OH262364 10.813 4.034 11.940 0.1908 -0.2829 -0.2532 32420TIP3 H162365 10.806 4.129 11.929 1.8308 -0.0081 0.7672 32420TIP3 H262366 10.892 4.010 11.891 -1.2110 -1.4531 -2.0778 32421TIP3 OH262367 6.741 5.506 2.924 0.0417 -0.7173 -0.1422 32421TIP3 H162368 6.728 5.515 2.830 -1.6273 -1.5660 -0.0376 32421TIP3 H262369 6.774 5.591 2.953 1.0338 -0.5965 -1.5432 32422TIP3 OH262370 4.657 8.956 11.138 -0.3876 -0.3977 -0.1338 32422TIP3 H162371 4.566 8.926 11.138 -0.5545 0.0952 -0.6885 32422TIP3 H262372 4.656 9.035 11.085 -0.1097 1.1070 1.9827 32423TIP3 OH262373 0.053 6.310 9.081 -0.3373 -0.0289 0.1908 32423TIP3 H162374 0.139 6.343 9.107 -0.2800 1.3238 -1.5750 32423TIP3 H262375 12.257 6.387 9.080 -1.7993 -0.9922 1.9692 32424TIP3 OH262376 1.871 4.205 12.829 -0.1635 -0.6453 -0.2222 32424TIP3 H162377 1.847 4.123 12.786 -4.3486 0.1394 0.1586 32424TIP3 H262378 1.859 4.188 12.922 1.1327 -0.1671 0.0567 32425TIP3 OH262379 5.794 8.183 0.319 -0.0579 0.0685 -0.3999 32425TIP3 H162380 5.790 8.272 0.283 -2.2155 0.8014 1.4260 32425TIP3 H262381 5.879 8.179 0.362 0.3649 0.9680 -1.1062 32426TIP3 OH262382 6.775 6.800 9.273 0.1591 0.0268 -0.0095 32426TIP3 H162383 6.694 6.801 9.222 0.5978 1.3258 -0.7176 32426TIP3 H262384 6.786 6.890 9.303 1.4947 -0.0623 -0.1642 32427TIP3 OH262385 3.784 2.468 13.936 -0.1278 -0.3563 0.0583 32427TIP3 H162386 3.849 2.489 14.003 1.0976 -2.1070 -0.5014 32427TIP3 H262387 3.829 2.486 13.853 -0.3393 -1.5744 -0.3332 32428TIP3 OH262388 5.091 10.515 3.866 -0.3054 0.3210 0.4576 32428TIP3 H162389 5.120 10.424 3.872 0.1610 0.4829 0.7801 32428TIP3 H262390 5.101 10.537 3.773 1.0635 0.5030 0.6243 32429TIP3 OH262391 8.717 10.522 14.201 0.5108 -0.5199 -0.0501 32429TIP3 H162392 8.700 10.437 14.161 -0.6154 0.1311 -1.0068 32429TIP3 H262393 8.798 10.552 14.159 1.4140 -1.4656 0.9314 32430TIP3 OH262394 4.441 9.978 4.196 -0.7084 -0.2167 -0.2097 32430TIP3 H162395 4.502 10.009 4.262 -1.5762 -0.6979 0.8437 32430TIP3 H262396 4.450 9.883 4.197 -0.1460 -0.1897 -1.3696 32431TIP3 OH262397 10.052 4.248 0.081 0.2517 0.1372 0.0016 32431TIP3 H162398 10.114 4.309 0.121 1.3249 0.2248 -1.6972 32431TIP3 H262399 9.978 4.302 0.053 1.3422 0.7778 -1.7972 32432TIP3 OH262400 0.206 8.092 5.408 0.4572 -0.6520 -0.1721 32432TIP3 H162401 0.228 8.175 5.366 -0.4434 -1.1452 -1.7248 32432TIP3 H262402 0.170 8.117 5.493 -0.0235 0.5752 -0.7081 32433TIP3 OH262403 0.760 5.956 4.342 -0.0723 -0.1879 0.4499 32433TIP3 H162404 0.795 5.914 4.421 2.1106 -0.6198 -0.6814 32433TIP3 H262405 0.701 5.891 4.304 2.3020 -1.8476 -0.6061 32434TIP3 OH262406 9.392 0.007 12.088 1.0042 -0.0144 0.2279 32434TIP3 H162407 9.347 12.204 12.034 1.6078 0.3519 -0.7240 32434TIP3 H262408 9.471 0.029 12.039 0.4642 1.9837 0.1732 32435TIP3 OH262409 1.471 2.277 0.073 0.7019 0.5010 0.3744 32435TIP3 H162410 1.505 2.312 14.224 -2.5799 0.1302 -1.3039 32435TIP3 H262411 1.454 2.354 0.127 0.2629 0.9733 -0.4263 32436TIP3 OH262412 3.780 2.140 0.217 0.1310 -0.0863 0.6178 32436TIP3 H162413 3.784 2.082 0.142 0.0050 0.4551 0.1892 32436TIP3 H262414 3.776 2.081 0.293 -1.0126 -0.6400 0.1408 32437TIP3 OH262415 8.245 0.366 3.313 0.4704 -0.1689 -0.2663 32437TIP3 H162416 8.319 0.314 3.344 -0.3947 -1.0605 0.3420 32437TIP3 H262417 8.208 0.315 3.241 0.2117 0.0899 -0.3192 32438TIP3 OH262418 10.810 2.659 0.797 -0.1745 0.1665 -0.1765 32438TIP3 H162419 10.756 2.580 0.808 1.0283 -0.6658 -0.0168 32438TIP3 H262420 10.797 2.683 0.706 0.7714 -1.2598 -0.7241 32439TIP3 OH262421 11.377 4.916 5.217 0.6950 -0.0497 -0.7740 32439TIP3 H162422 11.284 4.904 5.197 0.4917 -0.9165 0.5569 32439TIP3 H262423 11.396 4.850 5.283 2.2796 0.1003 -1.0366 32440TIP3 OH262424 1.787 6.248 0.613 0.0612 0.3204 0.5218 32440TIP3 H162425 1.863 6.230 0.668 -0.9423 -1.2789 1.4984 32440TIP3 H262426 1.787 6.342 0.600 2.0456 0.3714 0.7283 32441TIP3 OH262427 10.063 1.061 5.387 -0.2248 -0.3742 -0.0905 32441TIP3 H162428 10.138 1.018 5.344 -0.2356 -0.7635 0.2761 32441TIP3 H262429 9.989 1.043 5.328 -0.0989 -0.2887 -0.2763 32442TIP3 OH262430 7.420 2.574 13.545 -0.1375 0.8453 0.2897 32442TIP3 H162431 7.405 2.564 13.451 2.2119 -1.6506 0.0446 32442TIP3 H262432 7.508 2.613 13.551 -0.0886 0.6020 1.4409 32443TIP3 OH262433 6.039 5.996 11.532 -0.3484 0.3166 -0.8021 32443TIP3 H162434 6.005 5.978 11.444 -0.4053 -0.8812 -0.5595 32443TIP3 H262435 5.991 5.935 11.589 1.2224 -0.4870 -0.2602 32444TIP3 OH262436 0.991 11.884 12.040 0.9640 -0.3231 -0.0431 32444TIP3 H162437 1.046 11.938 12.097 1.4788 -1.2069 0.3178 32444TIP3 H262438 1.053 11.834 11.987 0.5110 -1.0245 0.0736 32445TIP3 OH262439 0.303 3.186 9.818 -0.3528 0.0511 -0.3117 32445TIP3 H162440 0.242 3.255 9.845 -0.0222 0.6517 -1.0815 32445TIP3 H262441 0.384 3.205 9.865 -0.2308 0.2480 -0.5998 32446TIP3 OH262442 5.948 6.781 9.973 -0.0247 -0.2530 -0.2590 32446TIP3 H162443 5.980 6.824 10.052 -2.5123 0.6455 0.3474 32446TIP3 H262444 5.858 6.812 9.963 -0.3684 -1.7079 -2.4742 32447TIP3 OH262445 11.724 0.287 12.157 0.2377 -0.1177 -0.1871 32447TIP3 H162446 11.720 0.294 12.061 0.3545 2.1643 -0.0866 32447TIP3 H262447 11.724 0.193 12.174 1.3481 -0.6103 -2.4678 32448TIP3 OH262448 11.058 2.874 10.463 -0.1671 0.2077 -0.1349 32448TIP3 H162449 11.076 2.783 10.439 0.1268 0.4264 -0.7816 32448TIP3 H262450 11.051 2.920 10.379 -3.5171 0.2048 0.0116 32449TIP3 OH262451 7.269 3.087 11.422 -0.3179 0.5276 0.2373 32449TIP3 H162452 7.354 3.131 11.429 -0.1316 -0.0189 2.1633 32449TIP3 H262453 7.276 3.013 11.483 -2.4460 0.9351 1.0558 32450TIP3 OH262454 11.249 11.072 10.523 0.5789 0.1728 -0.3179 32450TIP3 H162455 11.173 11.129 10.529 -0.3299 -1.0742 0.3757 32450TIP3 H262456 11.256 11.050 10.430 0.0294 0.2023 -0.3658 32451TIP3 OH262457 4.591 3.398 10.112 -0.0047 -0.0165 0.0330 32451TIP3 H162458 4.566 3.309 10.087 -0.7476 -0.3592 1.8216 32451TIP3 H262459 4.686 3.396 10.117 0.0697 -0.3390 -1.1440 32452TIP3 OH262460 9.486 11.791 14.131 -0.3226 0.1029 -0.3621 32452TIP3 H162461 9.581 11.792 14.123 -0.0493 0.4188 2.0353 32452TIP3 H262462 9.466 11.867 14.187 -1.8366 -0.6566 0.2014 32453TIP3 OH262463 2.790 6.120 1.245 0.1829 0.3326 0.5317 32453TIP3 H162464 2.828 6.189 1.191 -0.3173 0.0864 -0.1430 32453TIP3 H262465 2.832 6.131 1.330 4.5185 -2.0160 -0.9701 32454TIP3 OH262466 1.603 4.916 11.015 -0.2278 0.1549 0.0757 32454TIP3 H162467 1.571 4.855 11.082 -1.6417 0.4808 -0.2752 32454TIP3 H262468 1.680 4.873 10.979 -0.6836 -1.0194 0.4522 32455TIP3 OH262469 12.107 2.450 9.589 0.0040 1.3581 -0.2965 32455TIP3 H162470 12.012 2.441 9.583 0.2077 -2.0266 -0.5837 32455TIP3 H262471 12.126 2.446 9.683 -0.1175 1.5681 -0.2638 32456TIP3 OH262472 7.159 9.174 4.870 -0.1784 0.4108 -0.0583 32456TIP3 H162473 7.198 9.260 4.856 0.9095 -0.0918 -0.1891 32456TIP3 H262474 7.228 9.123 4.911 -1.1197 -0.1383 0.8871 32457TIP3 OH262475 0.202 10.367 2.381 0.1808 0.2100 -0.0227 32457TIP3 H162476 0.229 10.439 2.324 -3.4807 0.9627 -1.1110 32457TIP3 H262477 0.174 10.410 2.462 3.2730 -0.6693 1.6767 32458TIP3 OH262478 4.879 9.904 11.722 -0.1890 -0.2696 0.0885 32458TIP3 H162479 4.803 9.847 11.713 -1.0164 0.5727 1.3642 32458TIP3 H262480 4.937 9.879 11.650 -0.3463 -2.9448 0.8066 32459TIP3 OH262481 9.953 0.781 5.326 -0.3362 0.2152 -0.2474 32459TIP3 H162482 9.879 0.780 5.386 -0.1958 0.3826 -0.0717 32459TIP3 H262483 10.030 0.768 5.382 -0.4174 -3.0571 -0.7005 32460TIP3 OH262484 8.053 3.156 3.334 -0.2907 0.2166 -0.3910 32460TIP3 H162485 7.974 3.101 3.334 0.8549 -1.5085 -1.7871 32460TIP3 H262486 8.119 3.104 3.379 0.5144 0.9678 -0.6787 32461TIP3 OH262487 11.325 0.054 12.640 0.3532 0.0271 -0.9914 32461TIP3 H162488 11.314 0.086 12.730 -0.5472 -1.3022 -0.5800 32461TIP3 H262489 11.281 0.119 12.586 1.5156 1.2160 -0.5639 32462TIP3 OH262490 6.346 0.622 1.844 0.4151 -0.1451 -0.4751 32462TIP3 H162491 6.340 0.621 1.939 0.3250 0.2799 -0.4735 32462TIP3 H262492 6.308 0.706 1.818 0.9587 -0.0086 -0.8513 32463TIP3 OH262493 7.662 11.964 11.991 -0.0679 0.3251 -0.0134 32463TIP3 H162494 7.638 12.020 11.917 0.3747 -0.1270 -0.5127 32463TIP3 H262495 7.643 12.017 12.068 0.6195 1.2730 -0.4747 32464TIP3 OH262496 10.694 4.867 0.444 0.0114 -0.3641 -0.0292 32464TIP3 H162497 10.726 4.938 0.500 0.0186 -0.9915 0.7722 32464TIP3 H262498 10.773 4.830 0.405 0.4341 -2.4287 2.5635 32465TIP3 OH262499 6.020 2.874 0.542 -1.0844 0.3931 -0.0115 32465TIP3 H162500 6.040 2.893 0.450 -1.6607 1.0616 -0.0099 32465TIP3 H262501 5.947 2.812 0.538 -0.7711 0.0183 -0.0014 32466TIP3 OH262502 4.784 3.566 13.597 0.8735 0.6404 -0.2435 32466TIP3 H162503 4.834 3.611 13.529 -2.6809 2.7440 -1.7488 32466TIP3 H262504 4.711 3.624 13.616 0.3799 -0.9869 3.7662 32467TIP3 OH262505 12.185 7.345 4.140 -0.0242 0.1774 -0.4543 32467TIP3 H162506 12.254 7.361 4.205 -0.2558 -0.9754 0.1087 32467TIP3 H262507 12.188 7.250 4.126 -1.1395 0.1850 -0.8293 32468TIP3 OH262508 6.210 10.351 3.232 0.5041 -0.1046 -0.2342 32468TIP3 H162509 6.156 10.299 3.290 1.2186 -0.9796 -0.3250 32468TIP3 H262510 6.228 10.293 3.157 0.2818 0.7082 -0.9396 32469TIP3 OH262511 2.410 9.709 12.351 -0.1014 0.0580 0.0628 32469TIP3 H162512 2.503 9.712 12.328 0.1560 -1.5227 0.7225 32469TIP3 H262513 2.410 9.696 12.446 -1.0385 1.4118 0.2768 32470TIP3 OH262514 11.293 2.446 11.264 -0.8367 -0.0580 -0.0152 32470TIP3 H162515 11.216 2.485 11.222 -0.3207 -0.3389 -1.2662 32470TIP3 H262516 11.316 2.507 11.334 -0.7739 1.2625 -1.1492 32471TIP3 OH262517 7.195 2.528 1.258 -0.5010 0.3290 -0.1546 32471TIP3 H162518 7.285 2.559 1.268 -0.5533 0.1288 1.1827 32471TIP3 H262519 7.145 2.605 1.231 0.1460 0.3269 -1.3801 32472TIP3 OH262520 2.116 5.642 2.040 0.2761 0.0352 0.1831 32472TIP3 H162521 2.041 5.678 2.088 0.5171 -0.8038 1.2517 32472TIP3 H262522 2.191 5.694 2.068 0.3641 -0.2405 0.4669 32473TIP3 OH262523 6.932 3.776 3.498 -0.2785 0.4606 0.1052 32473TIP3 H162524 7.018 3.776 3.540 0.1445 -2.9182 -0.4875 32473TIP3 H262525 6.883 3.709 3.545 -1.2004 -0.4701 -2.0750 32474TIP3 OH262526 1.394 1.361 3.253 -0.0369 0.0718 -0.3101 32474TIP3 H162527 1.480 1.322 3.237 -0.5918 -0.8672 -1.1245 32474TIP3 H262528 1.376 1.413 3.175 -1.1418 -1.5412 -1.2022 32475TIP3 OH262529 4.746 7.826 2.172 0.6765 -0.1366 -0.1855 32475TIP3 H162530 4.796 7.745 2.161 0.6826 0.0619 -1.9979 32475TIP3 H262531 4.807 7.895 2.144 0.4154 0.4342 0.6082 32476TIP3 OH262532 10.836 1.948 13.834 0.3415 -0.4711 -0.5597 32476TIP3 H162533 10.842 1.871 13.889 -1.4889 -0.1233 0.2173 32476TIP3 H262534 10.904 2.007 13.867 -0.2346 -0.5669 0.8877 32477TIP3 OH262535 3.448 0.941 9.730 0.3441 0.2114 -0.0650 32477TIP3 H162536 3.364 0.971 9.696 -0.4772 -0.7881 1.0354 32477TIP3 H262537 3.445 0.961 9.824 1.2845 0.0490 0.0106 32478TIP3 OH262538 0.183 1.841 13.048 0.1788 0.9087 0.1220 32478TIP3 H162539 0.278 1.835 13.041 0.1394 0.1276 0.1269 32478TIP3 H262540 0.162 1.930 13.020 0.9042 1.0701 0.0699 32479TIP3 OH262541 3.956 2.540 12.919 0.0295 0.6371 -0.4978 32479TIP3 H162542 4.001 2.463 12.884 -0.7906 -0.6611 1.1144 32479TIP3 H262543 3.866 2.509 12.935 -0.2729 1.8777 0.3337 32480TIP3 OH262544 11.052 6.892 11.219 -0.2616 -0.2312 -0.1693 32480TIP3 H162545 11.107 6.821 11.187 -0.7968 -0.7589 0.0726 32480TIP3 H262546 11.045 6.952 11.145 -0.1163 -0.6096 -0.4942 32481TIP3 OH262547 7.926 8.155 3.040 0.0677 -0.0506 0.1487 32481TIP3 H162548 7.921 8.137 2.947 -0.3502 -0.5369 0.2608 32481TIP3 H262549 7.868 8.091 3.081 1.1922 -0.6481 0.8635 32482TIP3 OH262550 2.474 0.060 13.978 -0.2247 0.4909 -0.6092 32482TIP3 H162551 2.570 0.056 13.979 -0.1900 0.5847 1.4874 32482TIP3 H262552 2.450 0.040 13.888 1.7321 -0.4143 -0.9850 32483TIP3 OH262553 2.224 4.233 13.948 0.0062 -0.2311 0.5441 32483TIP3 H162554 2.202 4.313 13.996 -0.1807 0.3839 -0.5437 32483TIP3 H262555 2.153 4.223 13.884 1.5576 0.3888 -1.3400 32484TIP3 OH262556 9.564 6.976 12.208 -0.5110 0.0278 0.2930 32484TIP3 H162557 9.608 7.023 12.279 1.0314 -2.1147 0.8396 32484TIP3 H262558 9.605 6.890 12.206 -0.5942 -0.0904 -3.1221 32485TIP3 OH262559 10.221 2.318 10.437 -0.2649 0.1390 -0.1074 32485TIP3 H162560 10.249 2.393 10.489 0.8722 -0.9149 0.8503 32485TIP3 H262561 10.136 2.293 10.473 0.1733 -0.1206 0.7577 32486TIP3 OH262562 7.157 9.959 9.589 -0.2325 0.5022 -0.5492 32486TIP3 H162563 7.116 9.894 9.645 0.9989 0.5561 0.4476 32486TIP3 H262564 7.234 9.916 9.553 0.7940 1.4627 0.3907 32487TIP3 OH262565 12.045 10.547 11.678 0.1574 0.2313 -0.5609 32487TIP3 H162566 12.076 10.563 11.589 0.0566 1.8730 -0.3317 32487TIP3 H262567 12.110 10.590 11.734 0.0400 -0.4936 0.1527 32488TIP3 OH262568 6.521 3.641 9.118 -0.0851 0.3911 0.3018 32488TIP3 H162569 6.614 3.660 9.103 -0.1343 1.0197 0.7255 32488TIP3 H262570 6.477 3.725 9.105 -1.1370 -0.5669 -3.6380 32489TIP3 OH262571 0.691 5.177 11.579 0.1504 -0.4654 -0.1563 32489TIP3 H162572 0.768 5.198 11.633 -0.5538 0.6464 0.4506 32489TIP3 H262573 0.618 5.177 11.641 -0.6897 0.8809 -1.0816 32490TIP3 OH262574 7.403 8.731 5.127 0.1755 -0.1934 0.1257 32490TIP3 H162575 7.383 8.639 5.142 -0.4833 -0.2507 -0.9996 32490TIP3 H262576 7.494 8.741 5.156 0.7068 -1.5156 -0.9470 32491TIP3 OH262577 8.657 9.651 0.904 -0.5282 0.0025 -0.2946 32491TIP3 H162578 8.649 9.556 0.898 -0.4251 0.0593 -1.6280 32491TIP3 H262579 8.732 9.672 0.849 0.9037 0.6800 1.7883 32492TIP3 OH262580 4.944 9.777 3.019 -0.3473 -0.2480 -0.3751 32492TIP3 H162581 4.953 9.866 2.985 2.7252 -0.4939 -0.4469 32492TIP3 H262582 4.952 9.721 2.941 0.2819 -0.6402 -0.0354 32493TIP3 OH262583 0.859 8.323 11.103 0.0643 0.3788 -0.4503 32493TIP3 H162584 0.892 8.345 11.190 1.4134 -1.8871 -0.3287 32493TIP3 H262585 0.804 8.246 11.116 -1.4270 1.2421 -1.3589 32494TIP3 OH262586 10.015 9.307 13.944 0.4013 -0.3727 -0.6855 32494TIP3 H162587 10.003 9.301 14.039 -0.2518 1.0425 -0.6606 32494TIP3 H262588 9.954 9.376 13.916 1.9275 0.5662 -1.8627 32495TIP3 OH262589 5.109 1.990 0.081 -0.7788 0.3077 -0.1694 32495TIP3 H162590 5.174 1.942 0.132 -1.4381 -1.1393 -0.6457 32495TIP3 H262591 5.139 2.081 0.084 1.7913 -0.4144 -1.1350 32496TIP3 OH262592 4.493 3.516 0.066 0.1558 0.2096 0.7193 32496TIP3 H162593 4.550 3.439 0.069 -1.7225 -1.3316 -0.4318 32496TIP3 H262594 4.529 3.570 14.229 0.8795 -0.1479 0.8105 32497TIP3 OH262595 3.365 8.119 3.283 0.5203 -0.2606 -0.2512 32497TIP3 H162596 3.413 8.155 3.357 0.7905 -0.7333 -0.1941 32497TIP3 H262597 3.407 8.158 3.206 0.5006 -0.0812 -0.1713 32498TIP3 OH262598 6.376 0.553 1.125 -0.3717 0.9212 0.1554 32498TIP3 H162599 6.433 0.590 1.192 0.9927 1.9859 -1.5007 32498TIP3 H262600 6.343 0.628 1.076 -1.4600 0.1852 -0.2965 32499TIP3 OH262601 5.576 12.042 13.883 0.1233 -0.3779 -0.4198 32499TIP3 H162602 5.603 11.964 13.930 1.5987 0.5661 0.3690 32499TIP3 H262603 5.650 12.063 13.826 -0.1296 0.5814 -0.4194 32500TIP3 OH262604 3.054 2.966 10.840 -0.8620 -0.7200 1.1295 32500TIP3 H162605 3.091 3.001 10.921 -0.9391 2.8958 -0.2280 32500TIP3 H262606 2.962 2.994 10.841 -1.4100 -2.3929 0.6816 32501TIP3 OH262607 5.174 0.931 3.595 0.1827 -0.0630 0.1143 32501TIP3 H162608 5.177 1.005 3.534 0.7682 -0.7435 -0.7020 32501TIP3 H262609 5.266 0.906 3.607 -0.0403 -1.0190 -0.0732 32502TIP3 OH262610 7.648 0.943 4.127 0.8380 -0.0366 0.0451 32502TIP3 H162611 7.726 0.894 4.102 0.0335 -1.6454 0.5450 32502TIP3 H262612 7.649 0.941 4.223 0.3484 0.2128 0.0592 32503TIP3 OH262613 7.022 3.971 10.832 0.0387 0.2337 -0.1781 32503TIP3 H162614 7.006 4.065 10.840 -1.0386 0.1940 -1.4852 32503TIP3 H262615 6.936 3.931 10.841 0.4930 -0.6441 0.4235 32504TIP3 OH262616 10.744 7.446 1.418 -0.1729 -0.2454 -0.2246 32504TIP3 H162617 10.674 7.479 1.475 0.5516 1.6711 -0.3447 32504TIP3 H262618 10.762 7.519 1.359 1.6368 -0.8470 -0.4661 32505TIP3 OH262619 9.701 8.922 13.556 0.3047 -0.9509 -0.3178 32505TIP3 H162620 9.630 8.929 13.620 0.5666 0.6246 -0.1667 32505TIP3 H262621 9.740 8.836 13.572 -1.4700 -1.7925 -0.3094 32506TIP3 OH262622 4.980 7.998 2.731 -0.3055 0.1753 0.3207 32506TIP3 H162623 5.060 7.958 2.699 0.9832 2.5548 0.3709 32506TIP3 H262624 4.910 7.945 2.693 1.2382 -1.4075 -0.4723 32507TIP3 OH262625 2.491 3.895 2.766 0.3741 0.1474 0.9236 32507TIP3 H162626 2.463 3.805 2.778 1.7034 -0.1558 1.8782 32507TIP3 H262627 2.583 3.889 2.740 0.0832 1.1861 -0.4913 32508TIP3 OH262628 9.768 5.023 1.008 0.4655 -0.3276 0.0536 32508TIP3 H162629 9.704 5.058 1.070 1.2717 0.5753 0.3936 32508TIP3 H262630 9.836 4.985 1.063 0.5905 -0.6195 -0.3002 32509TIP3 OH262631 3.374 7.312 12.158 -0.3200 0.3567 0.0430 32509TIP3 H162632 3.429 7.250 12.205 -0.2788 -0.0781 -0.5720 32509TIP3 H262633 3.285 7.296 12.191 -0.6058 -1.2676 -1.3536 32510TIP3 OH262634 3.422 10.944 9.763 0.4206 0.2986 0.1690 32510TIP3 H162635 3.372 10.989 9.694 1.5189 2.0943 0.4644 32510TIP3 H262636 3.481 11.012 9.797 -0.1569 -0.4805 2.9522 32511TIP3 OH262637 0.297 2.948 2.804 0.4544 -0.5705 0.0891 32511TIP3 H162638 0.367 2.995 2.758 1.6418 -3.2615 -1.0688 32511TIP3 H262639 0.216 2.987 2.771 1.3178 -1.0012 -2.8077 32512TIP3 OH262640 5.461 3.771 10.536 -0.2289 -0.3360 0.0011 32512TIP3 H162641 5.377 3.770 10.491 0.4113 1.1584 -1.3274 32512TIP3 H262642 5.487 3.863 10.537 3.1588 -0.9975 -3.1666 32513TIP3 OH262643 10.827 4.012 2.521 0.0604 -0.0619 -0.0186 32513TIP3 H162644 10.753 4.038 2.576 -1.4155 -1.4161 -1.2461 32513TIP3 H262645 10.860 4.093 2.484 -2.8887 0.4321 -1.9205 32514TIP3 OH262646 0.618 3.007 9.385 0.4781 -0.7530 0.3190 32514TIP3 H162647 0.601 3.096 9.355 0.6139 -1.2333 -1.2403 32514TIP3 H262648 0.532 2.965 9.384 0.6287 -1.0413 -0.2958 32515TIP3 OH262649 4.624 3.801 13.156 0.0101 -0.5475 0.0060 32515TIP3 H162650 4.609 3.729 13.217 -1.3692 0.1702 0.5452 32515TIP3 H262651 4.691 3.855 13.198 1.3892 -1.7001 -0.6047 32516TIP3 OH262652 4.336 4.572 11.004 0.1948 0.0524 -0.0387 32516TIP3 H162653 4.420 4.587 11.047 1.2444 -1.8764 -1.2508 32516TIP3 H262654 4.359 4.551 10.913 -1.7813 1.7517 -1.0085 32517TIP3 OH262655 0.525 2.546 2.766 -0.4070 -0.1030 0.9376 32517TIP3 H162656 0.530 2.457 2.799 0.2515 -1.2021 -1.8216 32517TIP3 H262657 0.453 2.544 2.702 0.2154 1.0673 0.1611 32518TIP3 OH262658 2.354 10.448 1.743 -0.1376 -0.3412 0.4124 32518TIP3 H162659 2.423 10.478 1.684 -0.0553 -0.4100 0.4732 32518TIP3 H262660 2.400 10.423 1.823 -0.1135 -1.4454 0.0616 32519TIP3 OH262661 4.521 2.455 10.129 0.1711 0.6930 -0.0928 32519TIP3 H162662 4.540 2.543 10.161 2.4551 -0.2557 1.4420 32519TIP3 H262663 4.544 2.397 10.202 1.6504 -1.3406 -2.0299 32520TIP3 OH262664 1.262 4.027 2.628 -0.2619 -0.1054 0.2863 32520TIP3 H162665 1.198 3.981 2.575 -0.4748 0.4368 0.0595 32520TIP3 H262666 1.237 4.119 2.622 -0.3682 -0.0352 1.4287 32521TIP3 OH262667 0.950 8.180 4.908 -0.1197 0.1248 0.2142 32521TIP3 H162668 1.041 8.187 4.937 -0.0567 1.3328 -0.1962 32521TIP3 H262669 0.899 8.213 4.981 -0.4579 -2.8469 1.4395 32522TIP3 OH262670 7.181 8.618 11.988 0.1828 -0.2426 0.5993 32522TIP3 H162671 7.095 8.648 12.017 0.1496 1.6694 -1.2441 32522TIP3 H262672 7.242 8.654 12.053 0.4026 6.2010 -2.3893 32523TIP3 OH262673 1.349 12.137 0.286 0.6324 -1.1331 0.4668 32523TIP3 H162674 1.383 12.223 0.259 0.3495 -0.6224 1.6591 32523TIP3 H262675 1.262 12.133 0.246 0.4521 -0.6466 0.7929 32524TIP3 OH262676 0.193 8.420 11.244 -0.0600 0.4408 -0.4675 32524TIP3 H162677 0.192 8.342 11.300 -0.6162 0.3350 -0.6259 32524TIP3 H262678 0.195 8.493 11.306 1.4309 0.3087 -0.3126 32525TIP3 OH262679 7.775 8.476 0.223 0.0956 0.2914 -0.0159 32525TIP3 H162680 7.864 8.480 0.188 1.3412 -1.4495 2.6855 32525TIP3 H262681 7.730 8.549 0.181 3.1614 2.0638 -0.5085 32526TIP3 OH262682 1.537 1.983 0.150 -0.7551 0.2369 -0.7225 32526TIP3 H162683 1.557 1.942 0.235 1.1551 -0.9470 -1.6851 32526TIP3 H262684 1.507 2.071 0.173 -1.4497 -0.4425 1.2270 32527TIP3 OH262685 4.243 9.472 2.215 0.3844 -0.1394 -0.5568 32527TIP3 H162686 4.259 9.551 2.267 0.2821 -0.4104 -0.1036 32527TIP3 H262687 4.247 9.501 2.124 -2.8222 1.0443 -0.4412 32528TIP3 OH262688 7.667 7.585 2.378 0.5283 -0.2503 0.1031 32528TIP3 H162689 7.660 7.635 2.460 0.3792 -0.7294 0.3897 32528TIP3 H262690 7.758 7.597 2.351 0.9153 -1.0440 0.9736 32529TIP3 OH262691 3.783 1.987 11.417 -0.1818 -0.2266 0.0718 32529TIP3 H162692 3.784 2.077 11.450 1.4247 0.3622 -1.3861 32529TIP3 H262693 3.696 1.976 11.379 -0.2377 0.9057 -0.1634 32530TIP3 OH262694 9.112 4.904 0.879 0.6146 0.0155 0.1858 32530TIP3 H162695 9.167 4.979 0.902 0.8421 -0.4354 1.1501 32530TIP3 H262696 9.128 4.840 0.948 -0.5300 -0.4349 0.0588 32531TIP3 OH262697 8.678 7.563 11.669 -0.1752 -0.6672 -0.0339 32531TIP3 H162698 8.611 7.520 11.617 -0.2110 -0.9517 0.2440 32531TIP3 H262699 8.752 7.502 11.667 1.2694 0.9691 -2.9435 32532TIP3 OH262700 8.071 8.168 4.405 -0.4250 0.4225 0.2145 32532TIP3 H162701 8.015 8.179 4.329 -1.3236 1.4731 1.0003 32532TIP3 H262702 8.092 8.257 4.433 0.8619 0.0505 0.5098 32533TIP3 OH262703 3.395 7.786 11.078 -0.4725 -0.6013 -0.0750 32533TIP3 H162704 3.336 7.835 11.137 0.4926 1.7685 -0.9431 32533TIP3 H262705 3.358 7.698 11.076 -2.8704 0.2691 0.9286 32534TIP3 OH262706 10.326 4.790 10.141 -0.3358 -0.3147 0.1133 32534TIP3 H162707 10.411 4.765 10.103 0.8817 1.8571 1.2321 32534TIP3 H262708 10.294 4.860 10.084 0.7972 1.9304 2.0958 32535TIP3 OH262709 0.126 1.677 3.551 0.3816 0.2678 -0.4200 32535TIP3 H162710 0.090 1.712 3.469 -0.2937 2.4278 0.7168 32535TIP3 H262711 0.062 1.611 3.579 0.6542 -0.5448 -1.6278 32536TIP3 OH262712 4.736 1.905 9.828 -0.7586 -0.5818 -0.2038 32536TIP3 H162713 4.826 1.921 9.859 -0.5244 -1.4683 -0.4049 32536TIP3 H262714 4.681 1.927 9.903 -0.3733 -0.0286 -0.0793 32537TIP3 OH262715 6.535 4.129 0.881 -0.5052 -0.0495 -0.7564 32537TIP3 H162716 6.587 4.190 0.829 0.7238 -1.0716 -0.7754 32537TIP3 H262717 6.455 4.117 0.831 0.0354 0.1161 -1.6820 32538TIP3 OH262718 1.023 11.499 2.281 -0.1944 0.0071 0.2403 32538TIP3 H162719 1.027 11.550 2.200 -2.5398 1.6570 1.0596 32538TIP3 H262720 1.094 11.533 2.334 -0.3352 0.8745 -0.1010 32539TIP3 OH262721 7.184 4.353 0.414 -0.3988 0.3107 0.0875 32539TIP3 H162722 7.194 4.281 0.351 1.1068 2.3566 -2.1499 32539TIP3 H262723 7.273 4.373 0.442 -0.8576 0.9739 1.1294 32540TIP3 OH262724 5.385 0.297 0.366 0.4065 0.0672 -0.1326 32540TIP3 H162725 5.448 0.366 0.344 -0.4913 1.6509 1.8341 32540TIP3 H262726 5.303 0.327 0.328 0.7928 -2.2395 -3.1331 32541TIP3 OH262727 1.067 2.404 4.271 -0.0658 0.8734 -0.1241 32541TIP3 H162728 1.162 2.409 4.263 0.4323 -2.2962 2.1100 32541TIP3 H262729 1.039 2.361 4.190 0.6152 0.2472 -0.0368 32542TIP3 OH262730 4.720 2.687 3.712 -0.2048 0.3385 0.3537 32542TIP3 H162731 4.630 2.706 3.736 -0.9800 -2.9598 0.4794 32542TIP3 H262732 4.743 2.610 3.764 1.8853 -0.2854 -1.3398 32543TIP3 OH262733 4.436 4.446 2.345 -0.4200 0.0140 0.2292 32543TIP3 H162734 4.375 4.408 2.282 1.6586 -2.3483 -0.5126 32543TIP3 H262735 4.458 4.532 2.309 0.5973 -1.2197 -2.2817 32544TIP3 OH262736 4.674 1.845 12.133 -0.0040 -0.2368 -0.3991 32544TIP3 H162737 4.599 1.812 12.083 -0.1061 0.3661 -0.6569 32544TIP3 H262738 4.739 1.866 12.066 -0.8890 2.5143 -0.5013 32545TIP3 OH262739 6.411 8.890 11.582 0.0492 -0.0633 0.6509 32545TIP3 H162740 6.421 8.808 11.631 -0.5631 0.0900 1.0480 32545TIP3 H262741 6.439 8.958 11.642 0.4169 0.0372 0.3723 32546TIP3 OH262742 2.101 9.797 2.589 -0.6145 0.2108 -0.1292 32546TIP3 H162743 2.168 9.765 2.649 -0.6736 1.0926 0.4278 32546TIP3 H262744 2.149 9.837 2.517 -0.5319 0.7654 0.2282 32547TIP3 OH262745 0.628 8.725 5.183 -0.3794 0.1142 0.4596 32547TIP3 H162746 0.698 8.779 5.218 -0.2453 0.9616 -1.0349 32547TIP3 H262747 0.667 8.639 5.171 0.5209 0.6573 -0.6458 32548TIP3 OH262748 2.078 1.904 2.973 -0.1767 0.2502 -0.5009 32548TIP3 H162749 1.993 1.914 3.017 -1.0920 -1.7480 -1.7019 32548TIP3 H262750 2.136 1.963 3.021 -2.2300 1.7358 0.3225 32549TIP3 OH262751 10.114 3.395 11.882 -0.2710 0.4655 -0.0359 32549TIP3 H162752 10.205 3.378 11.907 -0.8532 -1.1421 1.1565 32549TIP3 H262753 10.120 3.463 11.814 1.6473 2.2135 1.7283 32550TIP3 OH262754 3.396 11.084 4.524 -0.7526 -0.7505 -0.3102 32550TIP3 H162755 3.444 11.039 4.455 -1.1866 -0.9508 -0.4860 32550TIP3 H262756 3.458 11.090 4.597 0.7294 2.0151 -1.6461 32551TIP3 OH262757 5.629 6.049 0.061 0.0818 -0.1420 0.4587 32551TIP3 H162758 5.689 5.990 0.108 -1.0118 -1.7275 -0.0504 32551TIP3 H262759 5.674 6.068 14.212 0.9862 0.7692 1.1406 32552TIP3 OH262760 8.898 9.334 10.796 -0.7274 0.4536 -0.0012 32552TIP3 H162761 8.829 9.383 10.752 -1.2951 -2.1868 -2.3611 32552TIP3 H262762 8.855 9.255 10.829 0.7588 -0.2807 0.2917 32553TIP3 OH262763 1.216 9.619 4.093 0.1216 -0.2438 -0.0910 32553TIP3 H162764 1.172 9.700 4.065 -0.2232 -1.7282 -4.6172 32553TIP3 H262765 1.145 9.563 4.123 0.2934 0.7774 2.4541 32554TIP3 OH262766 6.072 9.002 10.925 0.7253 -0.0735 0.3617 32554TIP3 H162767 6.065 8.907 10.931 -0.6602 0.0341 1.0429 32554TIP3 H262768 6.141 9.025 10.987 2.0458 -0.7087 -0.8174 32555TIP3 OH262769 5.299 2.153 13.012 0.4951 0.2050 -0.1511 32555TIP3 H162770 5.287 2.207 13.090 2.8296 1.2732 -0.4601 32555TIP3 H262771 5.361 2.085 13.039 0.4153 -0.1189 -0.7741 32556TIP3 OH262772 4.735 0.658 11.203 0.3261 0.4535 -0.0139 32556TIP3 H162773 4.651 0.615 11.220 1.5910 -1.7794 1.1410 32556TIP3 H262774 4.715 0.729 11.142 -2.2605 -0.4618 -0.3291 32557TIP3 OH262775 8.967 4.473 4.164 0.2482 -0.1770 0.5183 32557TIP3 H162776 8.891 4.511 4.208 -1.7085 -0.2851 -2.4532 32557TIP3 H262777 9.008 4.548 4.119 -0.7709 -0.7264 -1.4344 32558TIP3 OH262778 5.603 0.294 13.503 -0.4678 -0.0813 0.0900 32558TIP3 H162779 5.665 0.351 13.460 -1.4323 -0.2535 -1.6190 32558TIP3 H262780 5.517 0.331 13.483 -1.0519 -1.3873 0.0398 32559TIP3 OH262781 11.280 0.833 12.422 -0.3684 0.3831 0.2735 32559TIP3 H162782 11.314 0.748 12.451 1.9340 0.6547 -1.3470 32559TIP3 H262783 11.284 0.888 12.500 1.8521 0.0101 0.5035 32560TIP3 OH262784 10.234 1.447 11.414 0.5083 -0.4296 -0.5433 32560TIP3 H162785 10.221 1.530 11.369 0.6457 0.8876 1.7063 32560TIP3 H262786 10.196 1.382 11.355 -0.0941 1.2621 -2.1310 32561TIP3 OH262787 1.857 2.379 12.985 -0.1349 0.1185 -0.0778 32561TIP3 H162788 1.810 2.410 13.062 1.7740 -0.4377 1.3959 32561TIP3 H262789 1.950 2.388 13.008 0.5419 1.2988 -2.8801 32562TIP3 OH262790 0.838 1.126 3.491 0.2426 0.1426 -0.4585 32562TIP3 H162791 0.811 1.118 3.400 -3.2150 3.8665 -0.0609 32562TIP3 H262792 0.884 1.209 3.495 -1.8577 1.3337 1.4299 32563TIP3 OH262793 4.261 9.084 5.237 -0.2306 -0.2925 -0.4083 32563TIP3 H162794 4.240 8.990 5.236 0.0737 -0.3581 -0.6459 32563TIP3 H262795 4.289 9.100 5.328 0.6853 -0.6534 -0.6138 32564TIP3 OH262796 0.021 10.455 2.625 -0.3700 0.1571 -0.4310 32564TIP3 H162797 12.195 10.468 2.589 -0.7618 2.7157 1.2057 32564TIP3 H262798 0.072 10.530 2.594 0.6682 -0.2167 0.3047 32565TIP3 OH262799 8.007 8.261 13.124 0.1553 -0.2366 0.7593 32565TIP3 H162800 8.092 8.239 13.086 -0.3161 -1.3992 0.3382 32565TIP3 H262801 8.012 8.228 13.214 -0.8487 -3.0779 -0.1087 32566TIP3 OH262802 0.225 1.416 13.488 0.0881 0.4251 -0.4965 32566TIP3 H162803 0.214 1.321 13.493 0.5476 0.3077 -1.5836 32566TIP3 H262804 0.312 1.433 13.523 0.1672 0.4017 -0.6807 32567TIP3 OH262805 11.842 5.449 4.686 -0.1092 -0.6329 -0.3003 32567TIP3 H162806 11.917 5.454 4.745 -0.4094 -0.1483 0.0437 32567TIP3 H262807 11.866 5.505 4.612 1.2954 -3.0961 -1.8317 32568TIP3 OH262808 3.972 10.197 3.774 -0.7171 0.3834 -0.1301 32568TIP3 H162809 3.987 10.291 3.784 -0.8442 0.5150 -1.1038 32568TIP3 H262810 3.876 10.189 3.773 -0.7060 0.2602 -0.1672 32569TIP3 OH262811 7.643 0.349 11.039 0.1315 -0.4777 0.1573 32569TIP3 H162812 7.655 0.384 10.950 2.6623 1.1538 1.0153 32569TIP3 H262813 7.698 0.271 11.042 0.2829 -0.3658 0.3515 32570TIP3 OH262814 0.877 5.574 2.158 -0.5357 0.5050 -0.0148 32570TIP3 H162815 0.844 5.655 2.197 -1.6639 -0.0454 0.2011 32570TIP3 H262816 0.881 5.512 2.230 -0.0119 0.2600 -0.2483 32571TIP3 OH262817 0.313 2.902 13.185 0.3815 0.4098 0.4085 32571TIP3 H162818 0.289 2.982 13.232 0.6981 0.5484 0.3408 32571TIP3 H262819 0.363 2.933 13.109 0.6141 0.1377 0.4497 32572TIP3 OH262820 5.011 2.121 9.675 -0.8102 -0.2495 0.6614 32572TIP3 H162821 4.937 2.174 9.644 1.6804 2.1169 -1.8183 32572TIP3 H262822 5.004 2.039 9.627 -0.8054 0.7323 -1.1004 32573TIP3 OH262823 8.195 1.398 5.394 0.5427 0.0602 -0.4119 32573TIP3 H162824 8.155 1.320 5.432 0.0613 0.8720 0.7925 32573TIP3 H262825 8.123 1.459 5.382 0.4798 -0.4808 -3.6239 32574TIP3 OH262826 10.558 9.116 14.233 -0.3766 0.6884 -0.5971 32574TIP3 H162827 10.632 9.125 14.173 0.8420 0.2191 0.7752 32574TIP3 H262828 10.541 9.205 0.031 3.2141 0.3571 3.1417 32575TIP3 OH262829 10.195 10.767 14.131 -0.0319 0.1032 0.0935 32575TIP3 H162830 10.181 10.767 14.036 3.2670 2.0304 -0.5381 32575TIP3 H262831 10.247 10.688 14.148 0.4029 0.3821 0.0798 32576TIP3 OH262832 6.476 6.532 1.631 -0.5291 0.4100 -0.0936 32576TIP3 H162833 6.560 6.577 1.627 -0.5999 0.8598 2.1623 32576TIP3 H262834 6.495 6.444 1.599 0.6130 0.7242 -0.3531 32577TIP3 OH262835 1.495 11.220 9.693 0.5196 -0.4023 0.7314 32577TIP3 H162836 1.460 11.308 9.681 -0.2550 -0.8507 -0.4292 32577TIP3 H262837 1.554 11.228 9.768 -0.6653 0.7724 1.5709 32578TIP3 OH262838 9.865 7.664 11.022 -0.6558 -0.7782 0.1799 32578TIP3 H162839 9.771 7.683 11.028 -0.4071 1.7265 -2.1031 32578TIP3 H262840 9.904 7.717 11.091 -0.7770 -0.3686 -0.0609 32579TIP3 OH262841 5.255 4.739 12.138 -0.1506 -0.6205 0.0896 32579TIP3 H162842 5.234 4.754 12.046 -0.8101 -0.3996 0.2725 32579TIP3 H262843 5.175 4.763 12.186 -0.2243 -1.8578 0.6294 32580TIP3 OH262844 2.425 0.690 9.140 -0.2867 0.1184 -0.1762 32580TIP3 H162845 2.375 0.621 9.184 -1.1683 0.7753 -0.1142 32580TIP3 H262846 2.390 0.772 9.175 -1.4172 0.7069 -2.4314 32581TIP3 OH262847 5.645 8.578 10.958 0.1351 -0.1569 -0.0176 32581TIP3 H162848 5.642 8.650 10.895 1.3249 -0.2915 -0.2461 32581TIP3 H262849 5.568 8.525 10.937 -1.2140 1.4462 0.6667 32582TIP3 OH262850 5.771 10.810 10.258 0.0435 -0.0221 0.6120 32582TIP3 H162851 5.720 10.889 10.274 0.6308 0.2042 1.4601 32582TIP3 H262852 5.706 10.743 10.238 -0.6769 0.0646 2.4291 32583TIP3 OH262853 2.206 11.384 3.001 -0.2609 0.2702 -0.4224 32583TIP3 H162854 2.132 11.395 2.940 -0.3721 -0.3310 -0.3992 32583TIP3 H262855 2.254 11.466 2.995 -0.2992 0.2347 -1.2886 32584TIP3 OH262856 11.679 4.494 10.439 -0.4497 0.4259 -0.3381 32584TIP3 H162857 11.719 4.542 10.511 -0.3637 -0.8770 0.5108 32584TIP3 H262858 11.589 4.528 10.434 -0.5268 0.3687 0.5364 32585TIP3 OH262859 6.730 12.235 9.040 -0.3096 -0.4558 0.1925 32585TIP3 H162860 6.681 12.230 8.958 0.4039 -0.9427 -0.2174 32585TIP3 H262861 6.665 12.218 9.109 -0.5355 -2.1284 -0.3985 32586TIP3 OH262862 1.004 10.791 12.547 -0.6527 -0.0309 0.0260 32586TIP3 H162863 0.912 10.768 12.535 -0.5190 -0.2542 -0.6239 32586TIP3 H262864 1.047 10.759 12.467 -0.3696 2.0166 -0.7040 32587TIP3 OH262865 6.952 7.428 2.997 -0.0560 0.1057 -0.1392 32587TIP3 H162866 6.937 7.499 3.059 -3.0070 -0.5566 0.0645 32587TIP3 H262867 7.029 7.383 3.030 1.1438 2.4326 0.4155 32588TIP3 OH262868 9.555 5.322 12.102 -0.4752 -0.6004 -0.0783 32588TIP3 H162869 9.619 5.251 12.094 -0.7994 -1.2827 2.4384 32588TIP3 H262870 9.483 5.283 12.153 0.0717 1.8901 2.8998 32589TIP3 OH262871 1.491 3.557 8.586 0.2634 0.4005 -0.3944 32589TIP3 H162872 1.427 3.500 8.544 0.6564 -0.0962 -0.3242 32589TIP3 H262873 1.543 3.499 8.642 0.4031 0.8915 -0.0035 32590TIP3 OH262874 10.350 2.931 2.976 0.1426 0.4027 -0.2061 32590TIP3 H162875 10.271 2.981 2.958 -0.7841 -1.4412 -1.6844 32590TIP3 H262876 10.389 2.973 3.053 -1.9626 1.6969 0.2280 32591TIP3 OH262877 6.747 1.758 1.071 -0.0514 -0.4942 -0.3501 32591TIP3 H162878 6.753 1.842 1.026 -1.9383 -0.1074 0.0310 32591TIP3 H262879 6.679 1.771 1.138 -1.5510 -2.7412 -1.3061 32592TIP3 OH262880 6.453 0.273 2.147 -0.4830 -0.5196 0.1509 32592TIP3 H162881 6.516 0.305 2.084 -1.7608 -2.0913 -2.0727 32592TIP3 H262882 6.398 0.349 2.167 0.0844 0.0605 -0.4476 32593TIP3 OH262883 10.029 6.363 12.716 -0.2105 0.0209 -0.2939 32593TIP3 H162884 9.994 6.278 12.691 -0.1442 0.1186 -0.7293 32593TIP3 H262885 9.952 6.415 12.739 -0.2434 -0.1842 0.0649 32594TIP3 OH262886 9.333 10.722 10.775 0.6442 -0.3356 0.0235 32594TIP3 H162887 9.380 10.776 10.712 -0.3073 -0.4355 -0.7868 32594TIP3 H262888 9.242 10.725 10.747 -0.0487 0.7091 2.1540 32595TIP3 OH262889 7.740 4.134 13.896 -0.3698 -0.2094 0.1930 32595TIP3 H162890 7.739 4.044 13.927 -0.1610 -0.8173 -1.4795 32595TIP3 H262891 7.683 4.181 13.957 0.0876 -1.3043 1.5153 32596TIP3 OH262892 8.907 6.884 11.054 0.5972 -0.3972 -0.0634 32596TIP3 H162893 8.975 6.886 11.122 0.2006 -0.1930 0.3333 32596TIP3 H262894 8.891 6.791 11.039 -0.6800 -0.4897 1.5274 32597TIP3 OH262895 2.378 8.545 5.164 -0.1866 0.3242 -0.4765 32597TIP3 H162896 2.302 8.588 5.124 -1.1694 -0.4440 0.5040 32597TIP3 H262897 2.422 8.500 5.092 -0.2082 1.4089 -1.1891 32598TIP3 OH262898 1.178 10.754 14.166 -0.7553 -0.2853 0.0133 32598TIP3 H162899 1.117 10.827 14.157 -0.9245 -0.1930 1.6220 32598TIP3 H262900 1.233 10.778 0.008 2.0013 0.1320 -1.9500 32599TIP3 OH262901 7.683 0.045 10.870 0.0737 -0.1462 0.2780 32599TIP3 H162902 7.712 0.119 10.818 1.2601 -0.9525 -0.2473 32599TIP3 H262903 7.629 12.255 10.810 0.6388 -0.5656 0.1147 32600TIP3 OH262904 11.859 2.354 8.727 0.3604 -0.0597 0.2120 32600TIP3 H162905 11.924 2.416 8.693 -1.0225 1.6578 0.5325 32600TIP3 H262906 11.822 2.312 8.650 -0.0327 0.9734 -0.1870 32601TIP3 OH262907 5.669 3.652 1.159 -0.0345 -0.3675 -0.3250 32601TIP3 H162908 5.590 3.701 1.181 -0.5359 0.2634 -3.1414 32601TIP3 H262909 5.741 3.713 1.174 -0.4968 0.6152 -1.8812 32602TIP3 OH262910 6.363 2.713 1.447 -0.5486 0.0287 -0.3982 32602TIP3 H162911 6.429 2.664 1.495 -0.1359 0.8597 -0.0969 32602TIP3 H262912 6.284 2.708 1.501 -0.9001 -1.3854 -0.9968 32603TIP3 OH262913 7.966 2.279 10.531 -0.1292 -0.1044 -0.0443 32603TIP3 H162914 7.901 2.282 10.460 0.7250 -1.0220 -0.9067 32603TIP3 H262915 7.999 2.368 10.536 -1.1982 0.2947 0.1712 32604TIP3 OH262916 11.715 7.606 10.119 0.6849 0.4963 -0.0354 32604TIP3 H162917 11.788 7.667 10.107 -0.7954 2.1804 -1.0838 32604TIP3 H262918 11.659 7.619 10.042 -2.7834 2.3576 2.4835 32605TIP3 OH262919 6.628 0.184 11.059 -0.1168 0.3476 0.9172 32605TIP3 H162920 6.556 0.124 11.080 -0.7320 1.3263 1.6452 32605TIP3 H262921 6.619 0.256 11.121 1.0987 0.8121 0.5806 32606TIP3 OH262922 0.178 7.002 9.790 0.5543 -0.0011 0.0026 32606TIP3 H162923 0.181 7.034 9.700 2.1622 0.3760 0.1493 32606TIP3 H262924 0.099 7.041 9.827 1.5077 2.4396 -0.3433 32607TIP3 OH262925 12.101 5.664 13.399 -0.5545 0.2239 -0.7906 32607TIP3 H162926 12.173 5.722 13.420 -1.8152 1.4815 0.2154 32607TIP3 H262927 12.133 5.577 13.422 0.8198 0.6728 -0.8915 32608TIP3 OH262928 11.375 9.900 10.579 0.4231 0.1770 0.7605 32608TIP3 H162929 11.356 9.827 10.638 -1.8122 -1.9978 -2.2804 32608TIP3 H262930 11.442 9.951 10.624 0.2254 -2.2721 4.2460 32609TIP3 OH262931 11.406 8.189 9.347 -0.0748 0.1320 -0.1797 32609TIP3 H162932 11.429 8.105 9.387 -1.3182 -0.1240 0.0221 32609TIP3 H262933 11.439 8.183 9.257 -0.3003 -0.6368 -0.2159 32610TIP3 OH262934 4.080 7.473 4.533 0.3613 -0.0943 -0.0308 32610TIP3 H162935 3.991 7.437 4.525 0.1626 0.0968 1.2220 32610TIP3 H262936 4.135 7.396 4.547 0.0634 -0.0328 1.6423 32611TIP3 OH262937 6.255 12.089 4.342 -0.2684 -0.6291 -0.6172 32611TIP3 H162938 6.267 12.026 4.413 -1.1373 -1.7721 -1.4400 32611TIP3 H262939 6.171 12.065 4.303 0.4735 -0.4542 -2.4208 32612TIP3 OH262940 8.501 12.193 10.201 0.4055 -0.0415 0.0796 32612TIP3 H162941 8.468 12.181 10.290 1.8351 0.3679 0.6972 32612TIP3 H262942 8.565 12.123 10.190 0.6536 0.2565 -0.4204 32613TIP3 OH262943 6.606 10.178 1.273 0.3808 -0.1900 0.3724 32613TIP3 H162944 6.645 10.121 1.339 1.5258 0.3703 0.2036 32613TIP3 H262945 6.520 10.201 1.310 0.1152 -1.5711 0.6785 32614TIP3 OH262946 4.479 6.581 0.151 -0.6633 -0.6166 0.3425 32614TIP3 H162947 4.553 6.521 0.161 -1.5767 -1.4792 2.6691 32614TIP3 H262948 4.408 6.540 0.201 -1.8685 1.5232 0.5113 32615TIP3 OH262949 11.221 2.627 12.514 -0.2345 -0.2831 0.3317 32615TIP3 H162950 11.154 2.604 12.579 -2.0781 -1.0477 -1.7141 32615TIP3 H262951 11.178 2.688 12.455 1.2781 0.1703 -0.3636 32616TIP3 OH262952 2.509 10.377 11.697 -0.3351 0.0875 0.6472 32616TIP3 H162953 2.567 10.406 11.768 0.8115 -1.6889 0.5307 32616TIP3 H262954 2.447 10.448 11.686 1.5190 1.9023 1.1450 32617TIP3 OH262955 0.243 6.900 1.980 -0.3806 0.5177 0.3751 32617TIP3 H162956 0.174 6.965 1.963 0.5046 1.4562 0.2647 32617TIP3 H262957 0.215 6.823 1.931 -3.5864 -0.7464 3.6757 32618TIP3 OH262958 0.802 2.924 2.887 -0.4217 -0.5695 -0.2987 32618TIP3 H162959 0.886 2.905 2.929 -0.5574 0.2741 0.3995 32618TIP3 H262960 0.824 2.974 2.809 -0.1346 -2.5597 -1.5507 32619TIP3 OH262961 11.508 0.712 10.603 0.0165 -0.4935 0.5765 32619TIP3 H162962 11.585 0.713 10.660 0.0273 0.0309 0.5547 32619TIP3 H262963 11.443 0.661 10.652 0.4100 -1.0414 0.5450 32620TIP3 OH262964 0.879 4.480 9.902 0.5256 0.2538 0.8675 32620TIP3 H162965 0.832 4.492 9.984 -0.1760 0.7372 0.4119 32620TIP3 H262966 0.815 4.502 9.834 1.0398 -0.2868 0.1808 32621TIP3 OH262967 6.222 7.325 12.670 0.2246 0.4657 0.4682 32621TIP3 H162968 6.246 7.380 12.595 0.1571 -2.7722 -2.1822 32621TIP3 H262969 6.300 7.273 12.689 -0.5806 -0.7089 0.7356 32622TIP3 OH262970 7.591 6.791 11.593 0.7542 -0.2271 -0.0825 32622TIP3 H162971 7.618 6.877 11.561 0.2533 0.5007 1.3495 32622TIP3 H262972 7.496 6.790 11.582 0.4860 0.2791 1.8047 32623TIP3 OH262973 11.622 7.915 11.451 0.1892 0.0291 0.2872 32623TIP3 H162974 11.653 7.870 11.530 -0.0287 -1.0000 -0.1891 32623TIP3 H262975 11.671 7.875 11.380 -0.0595 0.5112 -0.1569 32624TIP3 OH262976 8.585 10.831 3.419 -0.3283 0.3793 0.1014 32624TIP3 H162977 8.571 10.810 3.327 0.3107 1.7634 -0.3420 32624TIP3 H262978 8.673 10.870 3.422 -0.4330 0.5606 1.2487 32625TIP3 OH262979 6.168 8.205 4.192 0.2410 0.0027 -0.0089 32625TIP3 H162980 6.237 8.142 4.177 -0.1868 -0.4901 0.0506 32625TIP3 H262981 6.186 8.277 4.132 2.2417 1.0793 1.7382 32626TIP3 OH262982 12.222 1.832 13.875 0.9861 -0.6816 1.1952 32626TIP3 H162983 0.024 1.797 13.938 -0.8337 -0.7863 3.0491 32626TIP3 H262984 12.137 1.805 13.908 -0.2869 2.2430 0.6263 32627TIP3 OH262985 11.925 11.288 0.176 0.1124 -0.4084 0.2319 32627TIP3 H162986 11.962 11.297 0.264 0.8962 -1.3076 0.0130 32627TIP3 H262987 11.993 11.242 0.126 0.3602 1.4900 -1.2837 32628TIP3 OH262988 9.532 10.491 1.900 0.3746 -0.0078 -0.2528 32628TIP3 H162989 9.452 10.525 1.940 0.8069 0.4043 0.2898 32628TIP3 H262990 9.518 10.498 1.806 -0.3337 -0.2031 -0.1636 32629TIP3 OH262991 7.273 1.258 1.949 -0.3127 0.2876 -0.1702 32629TIP3 H162992 7.294 1.346 1.978 1.1647 0.1073 -0.6005 32629TIP3 H262993 7.339 1.203 1.990 0.4665 -0.2557 -2.0396 32630TIP3 OH262994 0.121 5.483 5.150 -0.1647 0.0497 -0.7675 32630TIP3 H162995 0.135 5.399 5.106 0.7590 0.4366 -1.2437 32630TIP3 H262996 0.115 5.460 5.243 1.0116 -0.4531 -0.7977 32631TIP3 OH262997 2.922 11.092 0.984 0.0205 0.2895 -0.5128 32631TIP3 H162998 2.864 11.018 1.003 1.3626 -0.8777 -0.8022 32631TIP3 H262999 2.950 11.078 0.894 0.0863 1.3142 -0.6629 32632TIP3 OH263000 7.914 1.878 1.781 0.4146 0.2685 -0.5233 32632TIP3 H163001 7.928 1.955 1.726 -3.5293 0.7830 -1.0461 32632TIP3 H263002 7.904 1.806 1.719 -1.5558 0.4063 -0.4062 32633TIP3 OH263003 7.842 6.224 12.758 0.3769 0.0822 0.2062 32633TIP3 H163004 7.895 6.160 12.710 -0.2341 -0.4694 0.2490 32633TIP3 H263005 7.904 6.292 12.784 1.3337 -1.1621 1.3592 32634TIP3 OH263006 5.690 5.367 0.784 0.0960 0.0096 -0.0280 32634TIP3 H163007 5.682 5.460 0.804 0.7830 -0.2629 1.6118 32634TIP3 H263008 5.782 5.346 0.802 -0.8247 -1.7795 3.4100 32635TIP3 OH263009 4.575 11.426 12.776 -0.4018 -0.1557 -0.3267 32635TIP3 H163010 4.532 11.359 12.723 -2.2034 -0.5947 1.5513 32635TIP3 H263011 4.510 11.497 12.781 0.7186 0.9286 -0.6990 32636TIP3 OH263012 7.353 7.061 3.789 -0.0886 0.1207 0.2191 32636TIP3 H163013 7.372 7.137 3.844 0.0637 0.7408 -0.6749 32636TIP3 H263014 7.354 6.987 3.850 2.9840 0.3874 0.6513 32637TIP3 OH263015 1.866 7.490 13.698 -0.5784 0.1950 -0.2071 32637TIP3 H163016 1.874 7.585 13.699 1.0460 0.1170 -1.2124 32637TIP3 H263017 1.886 7.465 13.608 -1.1091 -1.0876 0.0100 32638TIP3 OH263018 6.467 2.304 3.179 -0.5636 0.1861 0.6121 32638TIP3 H163019 6.514 2.325 3.260 0.3324 0.8494 -0.0597 32638TIP3 H263020 6.473 2.208 3.173 -1.8356 -0.0164 2.0112 32639TIP3 OH263021 1.572 3.712 4.421 -0.4317 -0.4409 -0.4558 32639TIP3 H163022 1.527 3.772 4.361 1.3842 0.8930 -0.5696 32639TIP3 H263023 1.592 3.636 4.367 0.6407 0.4916 -1.4423 32640TIP3 OH263024 7.493 7.206 1.365 -0.5032 -0.6301 -0.3481 32640TIP3 H163025 7.525 7.137 1.422 -0.0003 -0.3708 -0.3102 32640TIP3 H263026 7.535 7.189 1.280 0.6436 0.3507 -0.0085 32641TIP3 OH263027 7.885 10.102 13.234 -1.0490 -0.4897 0.1188 32641TIP3 H163028 7.821 10.049 13.188 0.6172 -1.8006 -0.7894 32641TIP3 H263029 7.935 10.039 13.287 2.1165 -0.2513 -2.2871 32642TIP3 OH263030 9.471 2.644 0.379 0.3873 -0.3098 -0.8314 32642TIP3 H163031 9.456 2.718 0.437 2.4976 0.4600 -1.1561 32642TIP3 H263032 9.424 2.667 0.299 -1.6802 -0.9019 0.1428 32643TIP3 OH263033 10.677 8.858 10.367 0.7318 -0.2725 -0.5824 32643TIP3 H163034 10.601 8.831 10.419 1.7920 -0.1538 1.0938 32643TIP3 H263035 10.710 8.777 10.328 0.4277 -0.4939 -0.3875 32644TIP3 OH263036 4.780 3.422 4.819 0.2512 0.0030 -0.1069 32644TIP3 H163037 4.801 3.509 4.785 0.6933 0.4581 1.2751 32644TIP3 H263038 4.759 3.436 4.911 1.6290 -1.5218 0.4942 32645TIP3 OH263039 8.952 9.276 12.500 0.0626 0.2159 -0.1114 32645TIP3 H163040 8.885 9.344 12.510 -0.7804 -0.6087 0.0062 32645TIP3 H263041 9.032 9.315 12.536 -0.6658 0.7489 0.9840 32646TIP3 OH263042 5.688 4.465 4.950 -0.2207 0.6404 0.4687 32646TIP3 H163043 5.607 4.449 4.998 0.3874 -0.0562 1.3106 32646TIP3 H263044 5.753 4.481 5.018 0.8507 -1.2153 -0.0508 32647TIP3 OH263045 10.299 0.929 2.096 -0.2958 0.6240 0.5689 32647TIP3 H163046 10.333 0.840 2.109 0.8367 0.8471 -0.5466 32647TIP3 H263047 10.243 0.945 2.171 -0.1315 -0.8523 1.0469 32648TIP3 OH263048 10.549 5.875 4.040 0.5073 1.1121 -0.1866 32648TIP3 H163049 10.494 5.802 4.012 1.6448 -0.0273 0.4379 32648TIP3 H263050 10.551 5.869 4.135 -0.6306 2.9324 -0.0010 32649TIP3 OH263051 4.452 0.082 4.953 -0.2602 -0.4113 -0.4898 32649TIP3 H163052 4.403 0.152 4.997 -0.6274 -0.0834 -1.3791 32649TIP3 H263053 4.521 0.059 5.014 0.2414 1.1536 -0.4160 32650TIP3 OH263054 8.206 11.167 1.626 -0.0801 0.3781 -0.1615 32650TIP3 H163055 8.253 11.194 1.548 0.7901 1.5592 0.7361 32650TIP3 H263056 8.249 11.085 1.652 -0.3456 0.0056 -0.8928 32651TIP3 OH263057 0.025 1.322 2.244 -1.0652 -0.8382 0.0373 32651TIP3 H163058 0.069 1.386 2.188 -1.7429 -0.2595 0.1414 32651TIP3 H263059 0.056 1.237 2.213 2.3245 -0.4654 1.8710 32652TIP3 OH263060 9.121 5.443 1.190 -0.4924 -0.3397 0.4739 32652TIP3 H163061 9.091 5.435 1.281 0.6519 0.1628 0.9165 32652TIP3 H263062 9.151 5.534 1.183 0.8001 -0.7743 0.0387 32653TIP3 OH263063 2.448 8.685 14.197 0.0866 -0.3347 0.2041 32653TIP3 H163064 2.434 8.592 14.214 0.4449 -0.8580 -2.0225 32653TIP3 H263065 2.540 8.691 14.173 -0.0703 0.4846 -0.2237 32654TIP3 OH263066 6.204 8.393 1.892 -0.0496 -0.3950 -0.3479 32654TIP3 H163067 6.213 8.441 1.974 0.5916 2.0145 -1.7462 32654TIP3 H263068 6.165 8.456 1.832 1.5576 -1.3696 -2.5043 32655TIP3 OH263069 2.002 9.230 9.782 0.2938 0.2408 0.2820 32655TIP3 H163070 1.959 9.257 9.700 0.9079 1.8108 0.4457 32655TIP3 H263071 1.988 9.304 9.842 0.6336 -0.5063 1.3039 32656TIP3 OH263072 5.896 6.342 10.933 0.4606 -0.1053 0.5053 32656TIP3 H163073 5.822 6.377 10.884 0.8863 1.6984 1.0469 32656TIP3 H263074 5.895 6.248 10.915 -1.4645 -0.0120 -0.1278 32657TIP3 OH263075 7.240 2.736 3.064 0.5681 -0.5901 0.7255 32657TIP3 H163076 7.305 2.759 2.997 -1.0496 1.3875 -0.2749 32657TIP3 H263077 7.261 2.646 3.087 0.6266 -1.8122 -3.2252 32658TIP3 OH263078 10.126 3.896 10.737 0.5895 -0.3401 0.3710 32658TIP3 H163079 10.080 3.876 10.818 -0.1936 3.1554 0.9867 32658TIP3 H263080 10.057 3.908 10.672 1.2024 -2.9803 -0.8712 32659TIP3 OH263081 2.315 4.821 2.239 -0.3506 0.2936 0.2496 32659TIP3 H163082 2.370 4.796 2.313 -1.9541 -0.7187 1.1398 32659TIP3 H263083 2.339 4.913 2.222 -0.4538 0.7934 2.4763 32660TIP3 OH263084 4.891 7.166 10.996 -0.2904 0.2974 -0.0060 32660TIP3 H163085 4.887 7.093 11.058 -1.7633 0.3687 0.0088 32660TIP3 H263086 4.974 7.153 10.950 0.0918 -0.6384 0.8928 32661TIP3 OH263087 2.808 5.751 0.983 -0.0657 -1.0664 0.0329 32661TIP3 H163088 2.771 5.794 0.906 0.9274 -2.5792 -1.3454 32661TIP3 H263089 2.759 5.788 1.056 0.0570 1.6512 -1.1273 32662TIP3 OH263090 2.422 11.307 0.028 -0.0878 0.7716 -0.2841 32662TIP3 H163091 2.387 11.236 14.207 -0.9338 0.9832 -0.0183 32662TIP3 H263092 2.389 11.290 0.116 -0.1635 1.4042 -0.1825 32663TIP3 OH263093 8.407 10.995 3.863 -0.3077 1.0663 0.2629 32663TIP3 H163094 8.350 10.943 3.920 -0.3148 1.7279 0.8581 32663TIP3 H263095 8.407 10.946 3.780 -0.8356 0.4599 0.6064 32664TIP3 OH263096 10.819 4.227 13.229 0.3362 0.2715 0.5735 32664TIP3 H163097 10.909 4.198 13.215 -0.5976 -2.8715 0.3765 32664TIP3 H263098 10.826 4.297 13.294 2.9206 0.4242 0.2340 32665TIP3 OH263099 1.785 12.183 13.773 0.7510 0.0097 -0.4610 32665TIP3 H163100 1.821 12.120 13.835 -2.7015 -1.5472 0.1950 32665TIP3 H263101 1.737 12.246 13.827 1.1860 1.1492 -1.3469 32666TIP3 OH263102 9.899 6.343 14.204 0.9041 0.7067 -0.0846 32666TIP3 H163103 9.962 6.414 14.217 0.4122 0.8050 2.2920 32666TIP3 H263104 9.818 6.375 0.012 0.1908 -0.5701 -0.4343 32667TIP3 OH263105 7.631 3.923 4.070 -0.5850 -0.0861 -0.6931 32667TIP3 H163106 7.720 3.914 4.104 -0.1018 -0.6820 -2.0430 32667TIP3 H263107 7.592 3.836 4.079 -1.1235 0.2295 0.1121 32668TIP3 OH263108 0.893 6.779 14.061 -0.3553 -0.1752 0.2594 32668TIP3 H163109 0.886 6.839 13.986 0.0851 -2.1083 -1.4273 32668TIP3 H263110 0.981 6.742 14.053 -0.1702 -0.1456 1.9745 32669TIP3 OH263111 11.107 2.397 9.208 0.3981 0.0264 -0.0361 32669TIP3 H163112 11.154 2.315 9.194 0.2836 -0.1666 0.6441 32669TIP3 H263113 11.157 2.462 9.159 1.0946 -0.2648 0.2660 32670TIP3 OH263114 6.680 0.316 10.425 -0.4468 0.0438 -0.0570 32670TIP3 H163115 6.630 0.371 10.485 -1.3836 1.5493 -2.0755 32670TIP3 H263116 6.741 0.377 10.382 -0.2314 -0.8417 -1.0462 32671TIP3 OH263117 8.511 3.429 10.695 -0.6802 0.0065 -0.1935 32671TIP3 H163118 8.428 3.443 10.649 0.8540 2.7541 -2.4758 32671TIP3 H263119 8.501 3.476 10.778 -1.0705 1.3390 -0.9633 32672TIP3 OH263120 1.531 3.523 4.976 -0.1950 -0.1745 0.0416 32672TIP3 H163121 1.439 3.548 4.969 0.0992 0.5960 -1.7626 32672TIP3 H263122 1.576 3.605 4.996 0.2824 -0.1243 -1.1504 32673TIP3 OH263123 1.524 8.622 13.161 -0.4529 -0.2244 -0.0609 32673TIP3 H163124 1.518 8.527 13.167 -4.7025 -0.0962 1.0828 32673TIP3 H263125 1.533 8.651 13.252 0.9157 0.5267 -0.4064 32674TIP3 OH263126 3.188 11.279 9.182 0.3293 0.1053 0.2189 32674TIP3 H163127 3.263 11.222 9.168 -0.4264 -0.6160 -1.2009 32674TIP3 H263128 3.122 11.223 9.223 -0.3715 -0.0577 -1.0647 32675TIP3 OH263129 7.747 12.022 5.656 -0.1136 0.2675 -0.1872 32675TIP3 H163130 7.749 12.051 5.565 1.8785 0.6047 -0.0874 32675TIP3 H263131 7.767 12.101 5.707 2.1266 -0.5123 0.2863 32676TIP3 OH263132 10.651 0.646 0.512 0.3060 -0.5338 -0.2601 32676TIP3 H163133 10.738 0.626 0.547 0.2632 1.0971 0.9162 32676TIP3 H263134 10.591 0.603 0.573 0.2627 0.1776 0.2018 32677TIP3 OH263135 6.933 4.572 12.613 0.0961 -0.0022 -0.6395 32677TIP3 H163136 6.934 4.535 12.701 -1.9853 -1.4075 -1.1295 32677TIP3 H263137 6.914 4.665 12.627 -2.2632 -0.5607 0.3859 32678TIP3 OH263138 8.695 10.984 10.412 -0.2196 0.2364 -0.1285 32678TIP3 H163139 8.709 11.077 10.428 -0.0579 0.2798 -0.5115 32678TIP3 H263140 8.767 10.940 10.457 -1.5846 0.1245 2.0707 32679TIP3 OH263141 8.787 2.094 4.987 0.3474 -0.0965 0.1509 32679TIP3 H163142 8.799 2.006 5.024 -0.5274 0.1641 1.0725 32679TIP3 H263143 8.833 2.152 5.047 -1.8185 0.4303 1.3887 32680TIP3 OH263144 1.322 3.546 10.116 -0.0163 0.2484 0.0148 32680TIP3 H163145 1.413 3.561 10.141 0.3448 0.7622 -1.5314 32680TIP3 H263146 1.304 3.611 10.049 -1.5449 0.1668 0.3011 32681TIP3 OH263147 1.175 3.419 11.927 0.3180 0.7607 -0.0431 32681TIP3 H163148 1.225 3.339 11.909 0.3525 1.0088 -1.1185 32681TIP3 H263149 1.133 3.402 12.012 1.8998 0.3946 0.7034 32682TIP3 OH263150 11.131 12.030 0.883 0.1862 0.2705 0.3596 32682TIP3 H163151 11.107 12.016 0.791 1.2232 1.9324 -0.2018 32682TIP3 H263152 11.051 12.064 0.923 -0.1521 -0.0652 -0.0205 32683TIP3 OH263153 4.225 1.121 13.492 -0.5123 0.3884 -0.5005 32683TIP3 H163154 4.193 1.054 13.552 1.4597 -0.8840 -0.7930 32683TIP3 H263155 4.238 1.198 13.548 -0.4224 -0.2284 0.3496 32684TIP3 OH263156 8.863 0.028 3.233 -0.3084 0.1269 0.5662 32684TIP3 H163157 8.817 0.100 3.277 -1.3839 -0.4683 0.4480 32684TIP3 H263158 8.861 12.218 3.296 0.8335 0.2007 0.7161 32685TIP3 OH263159 0.870 2.660 12.854 0.3980 0.2637 -0.0954 32685TIP3 H163160 0.914 2.657 12.770 0.6710 2.1028 -0.0519 32685TIP3 H263161 0.939 2.681 12.917 0.1449 -0.7977 0.5617 32686TIP3 OH263162 2.996 4.028 10.793 -0.0163 0.0779 0.3837 32686TIP3 H163163 2.938 3.983 10.731 -0.0093 -0.4901 0.7777 32686TIP3 H263164 2.936 4.064 10.859 -0.1340 1.7552 -0.5905 32687TIP3 OH263165 3.535 9.314 10.197 -0.4030 0.6240 -0.1292 32687TIP3 H163166 3.514 9.399 10.158 0.4063 0.0961 -1.7787 32687TIP3 H263167 3.588 9.270 10.132 -2.7767 -2.1515 -0.3925 32688TIP3 OH263168 0.193 0.190 0.378 0.0467 0.1762 0.0793 32688TIP3 H163169 0.155 0.153 0.457 -2.5520 -0.4525 -1.3379 32688TIP3 H263170 0.254 0.124 0.347 1.6551 0.7361 1.8593 32689TIP3 OH263171 8.417 9.430 2.834 -0.6633 -0.4161 -0.4848 32689TIP3 H163172 8.357 9.360 2.860 -1.7032 0.8932 0.8263 32689TIP3 H263173 8.438 9.475 2.915 1.0503 0.0126 -1.1212 32690TIP3 OH263174 10.847 9.340 3.905 0.2486 0.1680 -0.0267 32690TIP3 H163175 10.888 9.295 3.979 -3.0607 -2.3360 0.5161 32690TIP3 H263176 10.839 9.431 3.934 2.4045 0.0892 1.0398 32691TIP3 OH263177 7.644 6.170 12.117 -0.1079 0.0099 0.0566 32691TIP3 H163178 7.666 6.130 12.201 -1.2876 0.4884 0.6126 32691TIP3 H263179 7.704 6.244 12.109 -0.7241 0.6297 1.0150 32692TIP3 OH263180 4.308 7.745 13.174 0.4245 -0.4783 0.2990 32692TIP3 H163181 4.279 7.819 13.228 0.9691 -0.3891 0.4738 32692TIP3 H263182 4.231 7.689 13.167 -0.0777 0.2433 -0.0622 32693TIP3 OH263183 9.795 0.046 12.963 0.1480 0.4572 0.0658 32693TIP3 H163184 9.836 12.221 12.953 1.8226 1.1262 0.7756 32693TIP3 H263185 9.718 0.030 13.017 -0.0819 -0.7216 -0.5670 32694TIP3 OH263186 5.627 0.503 0.709 0.2626 0.1627 0.3978 32694TIP3 H163187 5.659 0.520 0.798 -0.1783 -0.0348 0.6026 32694TIP3 H263188 5.592 0.414 0.714 -1.9078 0.9706 0.6722 32695TIP3 OH263189 5.319 9.140 0.042 -0.0799 -0.1465 0.2435 32695TIP3 H163190 5.387 9.156 14.210 0.0093 -0.3898 0.2752 32695TIP3 H263191 5.290 9.050 0.025 -0.0248 -0.2266 0.5709 32696TIP3 OH263192 6.025 4.574 11.757 0.2618 -0.5765 0.1587 32696TIP3 H163193 5.968 4.637 11.803 0.9263 0.2432 -0.1185 32696TIP3 H263194 6.079 4.628 11.700 0.6141 -1.4428 -0.3455 32697TIP3 OH263195 0.984 8.910 3.172 -1.0891 -0.2389 -0.2872 32697TIP3 H163196 1.039 8.976 3.130 -0.5085 0.4492 1.4341 32697TIP3 H263197 0.905 8.957 3.197 -0.5839 -0.0880 1.1390 32698TIP3 OH263198 2.430 7.252 11.635 -0.5092 -0.0868 0.6839 32698TIP3 H163199 2.522 7.225 11.641 -0.8135 -1.1632 0.6407 32698TIP3 H263200 2.428 7.338 11.676 0.4534 -0.2177 1.0294 32699TIP3 OH263201 1.712 0.511 12.644 -0.3721 0.2138 0.6272 32699TIP3 H163202 1.625 0.476 12.659 -0.5136 1.4786 3.1826 32699TIP3 H263203 1.767 0.471 12.712 0.7003 0.6627 0.0610 32700TIP3 OH263204 3.335 11.701 9.265 0.3346 0.0115 0.0611 32700TIP3 H163205 3.276 11.626 9.273 1.0606 -0.5471 0.2662 32700TIP3 H263206 3.281 11.769 9.225 -0.1264 -0.8740 -0.8863 32701TIP3 OH263207 9.691 9.121 12.370 -0.0296 0.3109 -0.3872 32701TIP3 H163208 9.698 9.049 12.433 -1.0510 2.3243 2.1772 32701TIP3 H263209 9.602 9.114 12.335 0.3724 -0.5086 -1.3020 32702TIP3 OH263210 4.817 7.585 13.500 0.2483 -0.2661 0.3683 32702TIP3 H163211 4.848 7.494 13.494 -2.0486 -1.1190 0.1442 32702TIP3 H263212 4.753 7.583 13.571 0.2412 1.2094 0.4182 32703TIP3 OH263213 2.721 11.728 3.506 -0.6627 0.0715 -0.3587 32703TIP3 H163214 2.713 11.760 3.596 1.8796 -1.1684 0.4188 32703TIP3 H263215 2.730 11.633 3.515 1.6809 0.0906 -1.6812 32704TIP3 OH263216 3.774 8.406 3.991 0.3167 0.0835 0.5346 32704TIP3 H163217 3.758 8.385 4.083 0.1414 -0.4965 0.3744 32704TIP3 H263218 3.789 8.321 3.949 -1.7732 0.1212 -0.4078 32705TIP3 OH263219 7.877 1.868 13.027 0.1103 0.1802 0.6555 32705TIP3 H163220 7.782 1.859 13.027 0.1339 -0.1523 0.0103 32705TIP3 H263221 7.910 1.778 13.031 0.3650 -0.1070 -3.4235 32706TIP3 OH263222 11.981 1.717 3.212 0.0103 0.0749 -0.4050 32706TIP3 H163223 12.064 1.727 3.166 0.0996 1.4430 0.0016 32706TIP3 H263224 11.993 1.637 3.264 1.7839 1.1772 1.0269 32707TIP3 OH263225 9.779 7.901 5.031 0.0066 -0.3907 0.3575 32707TIP3 H163226 9.689 7.908 5.062 -0.3221 -0.2577 -0.5934 32707TIP3 H263227 9.775 7.930 4.939 0.8166 -1.3815 -0.0127 32708TIP3 OH263228 2.636 2.960 13.902 -0.3831 0.6040 -0.0109 32708TIP3 H163229 2.632 2.990 13.811 0.6382 2.6610 0.5776 32708TIP3 H263230 2.724 2.982 13.932 -0.5787 -0.3530 1.3927 32709TIP3 OH263231 1.142 1.040 10.208 0.5766 -0.2753 0.4182 32709TIP3 H163232 1.172 1.121 10.249 -1.0922 -0.5941 2.4668 32709TIP3 H263233 1.198 0.972 10.244 -0.3730 -0.4522 1.6248 32710TIP3 OH263234 3.469 11.488 11.476 0.4600 0.3879 0.0936 32710TIP3 H163235 3.555 11.454 11.452 -0.3881 -1.5607 -0.3522 32710TIP3 H263236 3.407 11.427 11.437 -1.0899 0.3871 2.3802 32711TIP3 OH263237 10.002 9.147 2.567 0.4243 0.2227 -0.0225 32711TIP3 H163238 9.992 9.076 2.504 0.0145 -0.2297 0.5427 32711TIP3 H263239 9.973 9.226 2.520 -0.6540 -0.2315 -0.1327 32712TIP3 OH263240 10.127 7.724 9.642 0.1595 0.1597 0.7694 32712TIP3 H163241 10.146 7.683 9.558 -0.1233 -2.0882 1.7412 32712TIP3 H263242 10.040 7.761 9.632 0.5701 0.8951 -0.2531 32713TIP3 OH263243 11.776 10.412 3.904 0.0508 0.3831 -0.7821 32713TIP3 H163244 11.745 10.347 3.842 0.0356 -0.4008 0.0258 32713TIP3 H263245 11.712 10.483 3.898 -1.1847 -0.6211 -0.1346 32714TIP3 OH263246 4.866 0.770 10.286 -0.0116 0.0882 -0.7014 32714TIP3 H163247 4.946 0.718 10.300 0.1115 -0.2310 -2.3881 32714TIP3 H263248 4.898 0.859 10.271 -0.1547 0.4676 1.0337 32715TIP3 OH263249 4.728 10.539 1.635 -0.6035 0.3480 -0.3709 32715TIP3 H163250 4.646 10.547 1.585 0.3815 -1.6176 -2.5417 32715TIP3 H263251 4.711 10.469 1.698 -1.2432 1.4817 0.7490 32716TIP3 OH263252 5.250 11.370 0.500 0.0031 0.3032 0.2407 32716TIP3 H163253 5.314 11.312 0.540 -1.6661 -1.4070 0.5747 32716TIP3 H263254 5.222 11.428 0.571 0.0779 0.0482 0.4801 32717TIP3 OH263255 0.421 4.877 3.831 0.0892 -0.2857 0.1589 32717TIP3 H163256 0.478 4.803 3.813 0.9124 0.0723 1.1914 32717TIP3 H263257 0.337 4.837 3.856 0.5173 -0.8714 0.6807 32718TIP3 OH263258 0.918 8.026 10.546 0.1026 0.4283 -0.5286 32718TIP3 H163259 0.823 8.019 10.556 0.2977 -1.3857 0.4224 32718TIP3 H263260 0.930 8.065 10.459 -1.4974 -0.1193 -1.0307 32719TIP3 OH263261 8.209 10.786 9.056 -0.2039 -0.0085 0.1613 32719TIP3 H163262 8.254 10.753 8.978 0.1041 2.3842 -0.7751 32719TIP3 H263263 8.279 10.804 9.119 -0.2404 0.0390 0.1893 32720TIP3 OH263264 1.468 11.760 10.120 0.1776 0.5207 -0.3340 32720TIP3 H163265 1.432 11.710 10.193 -1.0435 -0.0325 -1.2645 32720TIP3 H263266 1.558 11.780 10.145 -0.2468 0.4309 1.3416 32721TIP3 OH263267 4.034 0.481 1.166 0.2520 0.3984 0.1768 32721TIP3 H163268 3.946 0.517 1.162 -0.3288 -1.0412 -0.7305 32721TIP3 H263269 4.071 0.517 1.247 -1.4077 0.4874 0.9254 32722TIP3 OH263270 10.332 12.252 0.597 0.1594 0.4683 -0.2310 32722TIP3 H163271 10.368 12.261 0.509 0.5150 -1.9161 -0.3788 32722TIP3 H263272 10.323 12.158 0.610 -0.6990 0.8046 1.9700 32723TIP3 OH263273 7.848 5.491 10.111 0.0513 0.1895 -0.5781 32723TIP3 H163274 7.805 5.428 10.053 1.2753 -0.0636 -1.2560 32723TIP3 H263275 7.856 5.444 10.194 -0.0511 -0.1349 -0.7476 32724TIP3 OH263276 10.169 3.427 13.995 -0.6102 0.3276 0.3477 32724TIP3 H163277 10.173 3.425 14.091 0.6868 0.4868 0.3165 32724TIP3 H263278 10.234 3.363 13.967 -1.0654 0.1943 -0.4385 32725TIP3 OH263279 1.011 2.419 9.367 -0.0504 -0.6198 -0.6899 32725TIP3 H163280 0.955 2.415 9.444 -1.0077 1.4508 -1.2014 32725TIP3 H263281 0.973 2.355 9.306 -0.8211 -0.4570 -0.3834 32726TIP3 OH263282 0.437 9.298 10.061 -0.2678 0.5403 0.1715 32726TIP3 H163283 0.347 9.269 10.045 -0.2028 0.7404 -0.5989 32726TIP3 H263284 0.485 9.270 9.983 0.5295 -0.3160 0.9392 32727TIP3 OH263285 6.170 7.906 3.769 0.5127 -0.2114 0.1978 32727TIP3 H163286 6.106 7.926 3.838 0.8009 0.9604 0.1580 32727TIP3 H263287 6.125 7.845 3.711 -0.9121 1.2179 -0.2903 32728TIP3 OH263288 1.130 8.795 0.644 -0.1399 0.6291 0.5498 32728TIP3 H163289 1.045 8.801 0.687 -1.0538 -1.0231 -0.8896 32728TIP3 H263290 1.125 8.858 0.572 -1.1685 -1.1413 -1.0284 32729TIP3 OH263291 1.560 7.764 2.079 -0.3048 0.1524 -0.0213 32729TIP3 H163292 1.607 7.843 2.053 1.2889 -0.0968 1.8238 32729TIP3 H263293 1.525 7.729 1.997 0.7243 1.6560 -1.1632 32730TIP3 OH263294 1.720 3.337 9.991 -0.2596 -0.1896 -0.0665 32730TIP3 H163295 1.668 3.281 9.935 -0.3429 0.4055 -0.5948 32730TIP3 H263296 1.788 3.280 10.027 1.6823 -0.0124 -3.1092 32731TIP3 OH263297 0.173 2.270 1.830 -0.6955 0.5903 0.0699 32731TIP3 H163298 0.132 2.236 1.909 -0.2968 -1.4056 -0.5262 32731TIP3 H263299 0.104 2.267 1.764 -0.5993 0.7154 -0.0360 32732TIP3 OH263300 10.510 4.753 2.798 0.3715 -0.3759 -0.3968 32732TIP3 H163301 10.555 4.680 2.756 3.0986 0.9808 -0.0477 32732TIP3 H263302 10.526 4.828 2.741 -0.6782 0.3823 0.2573 32733TIP3 OH263303 10.739 6.388 10.271 0.3482 -0.1243 -0.3819 32733TIP3 H163304 10.812 6.369 10.331 1.4708 0.9858 -1.3386 32733TIP3 H263305 10.762 6.342 10.190 0.4555 0.9770 -0.9867 32734TIP3 OH263306 7.051 8.748 4.195 0.9944 -0.3608 0.4707 32734TIP3 H163307 7.084 8.754 4.284 1.3652 0.1266 0.3086 32734TIP3 H263308 6.958 8.771 4.201 1.0143 -0.3544 0.7303 32735TIP3 OH263309 4.065 4.281 1.712 0.2212 0.4693 -0.3528 32735TIP3 H163310 4.140 4.328 1.746 -0.5859 0.2477 1.8746 32735TIP3 H263311 4.006 4.270 1.787 -0.3197 -2.7239 -1.0890 32736TIP3 OH263312 5.709 0.886 4.078 0.2359 0.2591 -1.0857 32736TIP3 H163313 5.643 0.817 4.075 1.7617 -1.3446 0.0883 32736TIP3 H263314 5.665 0.963 4.041 -1.6832 -1.1938 -2.0232 32737TIP3 OH263315 4.550 9.887 3.459 -0.5015 -0.2689 -0.0293 32737TIP3 H163316 4.605 9.913 3.386 -0.8042 -3.4449 -1.5742 32737TIP3 H263317 4.610 9.844 3.520 -0.5628 0.6346 0.6906 32738TIP3 OH263318 9.567 0.293 0.863 0.0281 0.8361 0.6120 32738TIP3 H163319 9.655 0.329 0.874 0.4495 0.5105 -1.2944 32738TIP3 H263320 9.539 0.270 0.951 1.4746 1.8066 1.3640 32739TIP3 OH263321 3.603 4.966 13.482 0.2873 0.0495 -0.3287 32739TIP3 H163322 3.529 4.911 13.507 0.2353 0.8118 1.3357 32739TIP3 H263323 3.675 4.904 13.469 -0.3013 -0.5846 -0.6326 32740TIP3 OH263324 5.444 2.702 2.083 -0.4028 0.3902 0.3591 32740TIP3 H163325 5.459 2.669 2.172 -0.1048 -0.5738 -0.0412 32740TIP3 H263326 5.459 2.627 2.026 -1.5968 0.7217 -0.4482 32741TIP3 OH263327 6.521 2.714 11.387 0.3142 -0.1105 -0.5967 32741TIP3 H163328 6.567 2.704 11.304 0.1010 0.7030 -0.8236 32741TIP3 H263329 6.460 2.639 11.390 -0.1141 0.1864 -1.4694 32742TIP3 OH263330 9.704 0.620 2.933 0.1893 0.0253 -0.5902 32742TIP3 H163331 9.719 0.605 3.026 0.2082 2.8951 -0.0352 32742TIP3 H263332 9.757 0.553 2.889 4.6002 1.7729 1.4364 32743TIP3 OH263333 8.358 3.782 11.047 0.1462 -0.0038 -0.3819 32743TIP3 H163334 8.436 3.800 10.994 -0.5838 1.6039 -0.9745 32743TIP3 H263335 8.308 3.864 11.044 -0.2390 -0.0517 2.2897 32744TIP3 OH263336 0.677 11.499 3.979 0.6737 0.0559 0.2286 32744TIP3 H163337 0.758 11.489 4.028 1.5107 -1.1809 -1.3044 32744TIP3 H263338 0.635 11.414 3.984 0.5015 0.0761 -0.7044 32745TIP3 OH263339 0.201 5.702 5.041 0.1480 0.1484 0.0130 32745TIP3 H163340 0.297 5.709 5.039 0.0948 0.9440 -0.5864 32745TIP3 H263341 0.183 5.624 5.092 1.1673 -1.1941 -1.5920 32746TIP3 OH263342 0.515 9.704 12.019 -0.2591 -0.3264 -0.1437 32746TIP3 H163343 0.601 9.746 12.024 -0.8445 0.9100 -0.1119 32746TIP3 H263344 0.473 9.724 12.103 -1.2420 0.6205 -0.8246 32747TIP3 OH263345 5.513 0.468 2.883 0.8939 -0.4152 -0.3537 32747TIP3 H163346 5.542 0.435 2.968 -2.6500 -0.8297 0.8655 32747TIP3 H263347 5.473 0.553 2.902 -0.3977 -0.7335 -1.4839 32748TIP3 OH263348 9.181 3.617 11.895 -0.3797 0.4939 0.2013 32748TIP3 H163349 9.244 3.550 11.919 1.0087 1.1045 -1.5216 32748TIP3 H263350 9.195 3.687 11.960 -0.9793 -0.3356 1.2547 32749TIP3 OH263351 7.878 8.541 10.773 -0.2465 -0.7540 -0.2308 32749TIP3 H163352 7.958 8.513 10.729 -0.3633 2.0815 -2.5277 32749TIP3 H263353 7.808 8.511 10.716 -0.6430 -0.5913 0.1679 32750TIP3 OH263354 4.725 11.149 9.693 0.1327 0.7892 -0.5202 32750TIP3 H163355 4.674 11.091 9.750 0.8959 1.3269 0.7268 32750TIP3 H263356 4.692 11.236 9.711 1.8163 1.2159 0.7047 32751TIP3 OH263357 1.234 11.414 2.590 0.5120 -0.2450 0.0542 32751TIP3 H163358 1.254 11.484 2.528 1.1561 -0.4954 -0.0243 32751TIP3 H263359 1.181 11.457 2.658 -1.4132 -0.2761 -1.3581 32752TIP3 OH263360 0.445 3.105 13.004 -0.2675 0.2601 -0.1629 32752TIP3 H163361 0.499 3.143 12.935 -1.1989 -0.1900 -1.1633 32752TIP3 H263362 0.422 3.179 13.060 0.2896 0.6727 -0.4685 32753TIP3 OH263363 9.079 7.292 0.738 -1.3408 -0.2380 -0.4423 32753TIP3 H163364 9.072 7.379 0.697 0.2534 0.3652 0.4866 32753TIP3 H263365 9.048 7.232 0.670 0.0936 0.8350 -2.1526 32754TIP3 OH263366 4.466 9.672 13.219 0.1486 -0.0317 -0.3298 32754TIP3 H163367 4.432 9.751 13.176 1.4630 0.8910 0.2508 32754TIP3 H263368 4.482 9.699 13.310 -1.5370 -1.6303 0.5195 32755TIP3 OH263369 2.087 4.983 12.562 -0.7817 -0.5229 0.2170 32755TIP3 H163370 2.155 4.967 12.628 -2.6369 1.7283 2.8797 32755TIP3 H263371 2.040 4.900 12.557 0.7212 -1.4122 0.0035 32756TIP3 OH263372 7.297 1.717 2.200 -0.3096 0.8058 0.0293 32756TIP3 H163373 7.237 1.649 2.230 -2.0229 1.3231 -1.9965 32756TIP3 H263374 7.382 1.689 2.232 -1.3711 -0.7522 1.7308 32757TIP3 OH263375 7.894 2.798 2.510 0.2744 0.1140 0.6876 32757TIP3 H163376 7.819 2.852 2.485 0.4237 -0.8361 -2.2588 32757TIP3 H263377 7.857 2.710 2.519 1.0085 -0.3922 -0.9459 32758TIP3 OH263378 5.695 10.863 10.665 0.0942 0.2848 -0.3635 32758TIP3 H163379 5.749 10.799 10.711 0.7866 1.5094 0.5997 32758TIP3 H263380 5.654 10.814 10.594 -2.2595 -2.1177 2.3760 32759TIP3 OH263381 4.402 8.959 2.115 -0.0075 0.2646 0.1892 32759TIP3 H163382 4.404 9.026 2.046 1.6191 2.1101 1.9004 32759TIP3 H263383 4.491 8.924 2.116 -0.2327 -0.2992 0.8191 32760TIP3 OH263384 8.232 0.354 12.342 -0.1004 0.4039 0.2242 32760TIP3 H163385 8.240 0.336 12.248 0.1975 -0.8128 0.4541 32760TIP3 H263386 8.152 0.406 12.350 -0.5682 -0.1521 -0.6401 32761TIP3 OH263387 11.662 1.893 13.496 0.2859 -0.0245 -0.3821 32761TIP3 H163388 11.695 1.813 13.455 0.5150 0.2123 -0.6578 32761TIP3 H263389 11.696 1.964 13.443 0.2792 0.2711 0.0004 32762TIP3 OH263390 3.212 11.074 13.515 0.4892 0.1103 0.6185 32762TIP3 H163391 3.297 11.108 13.486 0.5503 0.6731 1.4292 32762TIP3 H263392 3.196 11.118 13.599 -0.4919 -0.1695 0.5886 32763TIP3 OH263393 1.992 11.193 1.350 -0.3610 0.3514 0.3343 32763TIP3 H163394 2.022 11.257 1.286 0.9730 1.2710 1.7995 32763TIP3 H263395 2.049 11.206 1.426 -0.3408 -2.2665 0.8789 32764TIP3 OH263396 7.130 12.005 12.603 0.7280 -0.1973 0.0235 32764TIP3 H163397 7.206 12.062 12.616 0.4609 -0.3717 2.7567 32764TIP3 H263398 7.146 11.930 12.659 -1.1102 -0.6145 0.0445 32765TIP3 OH263399 11.838 8.468 5.094 -0.0867 -0.3690 0.5299 32765TIP3 H163400 11.792 8.477 5.011 -0.9139 -0.8799 0.9209 32765TIP3 H263401 11.922 8.428 5.072 0.9577 2.1142 -0.4238 32766TIP3 OH263402 4.421 0.077 13.276 -0.5578 0.3688 0.4437 32766TIP3 H163403 4.340 0.091 13.325 -1.8978 -1.2591 -1.1828 32766TIP3 H263404 4.415 0.139 13.203 0.3095 1.1454 1.0119 32767TIP3 OH263405 2.966 4.019 11.877 -0.3548 -0.3131 0.2066 32767TIP3 H163406 3.054 4.044 11.906 -0.0284 -1.4719 0.2556 32767TIP3 H263407 2.957 3.927 11.902 -1.8371 -0.0461 0.7853 32768TIP3 OH263408 0.805 9.919 10.197 -0.2771 -0.7665 0.3240 32768TIP3 H163409 0.857 9.986 10.241 -3.5367 1.1602 1.5549 32768TIP3 H263410 0.798 9.949 10.107 2.2081 -2.0878 -0.4065 32769TIP3 OH263411 5.039 1.452 3.777 -0.9113 0.8100 -0.8093 32769TIP3 H163412 5.035 1.365 3.816 0.3437 0.9703 -0.2750 32769TIP3 H263413 5.005 1.440 3.688 -1.9974 0.0549 -0.3080 32770TIP3 OH263414 2.829 2.178 1.309 0.4259 -0.1145 -0.6141 32770TIP3 H163415 2.796 2.101 1.264 -0.7889 0.6084 -0.9971 32770TIP3 H263416 2.895 2.144 1.369 -1.9963 -1.8713 1.2743 32771TIP3 OH263417 8.647 3.020 10.090 0.1244 0.0820 -0.2541 32771TIP3 H163418 8.632 3.095 10.033 -1.2902 0.0892 0.0853 32771TIP3 H263419 8.564 2.972 10.088 0.3465 -0.3947 1.0945 32772TIP3 OH263420 6.601 2.484 1.398 -0.5818 0.0593 -0.9266 32772TIP3 H163421 6.546 2.432 1.339 -0.0080 -1.0946 -0.4798 32772TIP3 H263422 6.656 2.536 1.340 -0.3109 -0.7565 -1.4150 32773TIP3 OH263423 3.771 7.035 10.018 -0.6351 -0.1122 0.0425 32773TIP3 H163424 3.767 6.939 10.009 0.9025 -0.2540 0.4499 32773TIP3 H263425 3.837 7.049 10.087 -3.1046 1.1859 2.3141 32774TIP3 OH263426 8.860 5.482 10.812 -0.2543 0.6089 0.0769 32774TIP3 H163427 8.930 5.508 10.752 0.4633 -0.7489 0.2889 32774TIP3 H263428 8.780 5.486 10.760 0.5678 -2.6610 -1.7351 32775TIP3 OH263429 2.389 9.361 1.563 0.4680 -0.5237 -0.1137 32775TIP3 H163430 2.392 9.348 1.658 -0.1548 0.6476 0.0848 32775TIP3 H263431 2.387 9.272 1.527 0.5013 -0.9831 0.9738 32776TIP3 OH263432 7.951 9.102 1.568 -0.3646 -0.1474 0.2187 32776TIP3 H163433 7.881 9.148 1.521 0.6823 -0.7425 -2.0626 32776TIP3 H263434 7.921 9.011 1.573 0.3701 -0.4933 -1.1470 32777TIP3 OH263435 12.175 3.163 8.831 0.1150 0.6337 -0.6236 32777TIP3 H163436 12.194 3.256 8.842 1.1344 0.5448 -1.4525 32777TIP3 H263437 12.261 3.121 8.830 -0.1854 -0.0479 -2.3810 32778TIP3 OH263438 11.868 4.261 3.729 -0.3867 0.1057 -0.7951 32778TIP3 H163439 11.791 4.316 3.712 -0.3851 0.6522 0.8230 32778TIP3 H263440 11.928 4.281 3.658 -1.2999 0.4698 -1.4924 32779TIP3 OH263441 4.466 8.445 12.885 0.8392 -0.7283 -0.3557 32779TIP3 H163442 4.402 8.412 12.948 1.4498 -2.5553 -0.6258 32779TIP3 H263443 4.496 8.366 12.839 3.6671 -0.0083 0.1177 32780TIP3 OH263444 11.407 11.712 2.132 -0.3031 -0.1311 -0.2645 32780TIP3 H163445 11.492 11.750 2.154 -0.0294 -0.3348 -0.9520 32780TIP3 H263446 11.350 11.787 2.115 0.3354 0.0092 -2.0028 32781TIP3 OH263447 6.765 10.042 4.853 0.0355 0.0069 0.1947 32781TIP3 H163448 6.746 10.136 4.847 -0.9697 -0.2731 -1.2470 32781TIP3 H263449 6.747 10.021 4.945 1.1347 1.3781 0.7756 32782TIP3 OH263450 11.878 7.723 4.794 -0.1529 -0.0328 -0.8646 32782TIP3 H163451 11.956 7.778 4.788 -0.4047 0.2601 -1.5996 32782TIP3 H263452 11.862 7.714 4.888 0.8011 -0.1510 -0.7044 32783TIP3 OH263453 3.745 10.585 13.765 -0.3607 -0.4096 0.2856 32783TIP3 H163454 3.735 10.601 13.859 -1.2257 1.5154 -0.0733 32783TIP3 H263455 3.838 10.597 13.748 -0.2977 -0.1296 0.8186 32784TIP3 OH263456 7.394 1.194 10.532 0.0892 -0.3003 -0.3627 32784TIP3 H163457 7.329 1.186 10.602 -0.9785 0.9426 -1.1648 32784TIP3 H263458 7.422 1.104 10.515 -1.3707 -0.8659 0.0570 32785TIP3 OH263459 11.158 0.155 3.224 -0.3677 0.4329 0.1854 32785TIP3 H163460 11.063 0.166 3.217 -0.4033 1.0133 1.2806 32785TIP3 H263461 11.193 0.243 3.212 0.0356 0.2276 -0.1661 32786TIP3 OH263462 7.832 12.211 10.056 -0.2628 -0.8321 -0.3903 32786TIP3 H163463 7.826 12.245 10.146 -3.3078 -0.6382 -0.5706 32786TIP3 H263464 7.842 0.029 10.002 -0.0496 -0.8137 -0.3239 32787TIP3 OH263465 1.228 1.088 0.739 -0.0422 0.3437 0.3732 32787TIP3 H163466 1.162 1.032 0.778 -0.5403 0.1283 -0.7352 32787TIP3 H263467 1.285 1.029 0.690 -0.0715 0.7130 -0.1174 32788TIP3 OH263468 4.773 1.945 1.142 -0.0968 0.1996 0.1491 32788TIP3 H163469 4.788 1.893 1.063 -1.5737 -0.6159 0.3600 32788TIP3 H263470 4.758 1.880 1.211 0.2168 0.9094 0.8977 32789TIP3 OH263471 2.398 9.418 12.131 0.1342 0.3737 -0.4044 32789TIP3 H163472 2.340 9.342 12.130 -0.4785 0.7155 -3.8870 32789TIP3 H263473 2.454 9.405 12.208 -2.7185 -1.3414 1.5479 32790TIP3 OH263474 11.686 3.119 4.711 -0.0161 -0.5749 0.3101 32790TIP3 H163475 11.599 3.148 4.683 -0.4818 -0.8639 1.4188 32790TIP3 H263476 11.684 3.024 4.703 0.5830 -0.5183 -0.7008 32791TIP3 OH263477 7.433 8.756 13.123 -0.1141 0.2590 -0.1272 32791TIP3 H163478 7.401 8.666 13.119 -0.3544 0.1817 2.3592 32791TIP3 H263479 7.494 8.758 13.196 1.2002 1.7582 -1.1850 32792TIP3 OH263480 0.037 11.850 10.187 0.6680 -0.6736 -0.2963 32792TIP3 H163481 0.130 11.830 10.197 0.7685 0.1749 0.5286 32792TIP3 H263482 0.022 11.925 10.244 -0.3610 -0.3205 -1.0090 32793TIP3 OH263483 5.865 6.918 12.206 0.0095 -0.0314 -0.1009 32793TIP3 H163484 5.934 6.944 12.144 -0.0059 -0.3198 -0.2412 32793TIP3 H263485 5.879 6.824 12.219 -0.3361 -0.0841 -0.1036 32794TIP3 OH263486 4.293 1.180 4.559 0.4249 0.2065 0.5885 32794TIP3 H163487 4.313 1.098 4.514 -1.4200 0.0825 -0.0543 32794TIP3 H263488 4.321 1.248 4.498 1.2471 0.0689 0.7994 32795TIP3 OH263489 10.767 10.583 10.176 0.1625 0.2407 -0.0378 32795TIP3 H163490 10.757 10.647 10.106 -1.6014 -0.7585 -0.7757 32795TIP3 H263491 10.721 10.621 10.251 -1.0474 -0.2030 -0.5318 32796TIP3 OH263492 5.025 5.224 0.734 0.6128 0.0102 0.1861 32796TIP3 H163493 4.945 5.268 0.761 1.0395 -0.0187 1.5615 32796TIP3 H263494 5.073 5.209 0.815 2.5747 1.1198 -0.7116 32797TIP3 OH263495 6.303 0.790 11.855 0.0088 -0.9226 -0.9329 32797TIP3 H163496 6.318 0.836 11.773 -0.8464 -0.3177 -0.7566 32797TIP3 H263497 6.233 0.727 11.835 -0.4519 -0.5245 -0.5781 32798TIP3 OH263498 10.866 2.723 9.313 -0.1141 -0.2772 -0.0837 32798TIP3 H163499 10.913 2.735 9.231 -0.7653 0.1957 -0.4013 32798TIP3 H263500 10.776 2.751 9.293 -0.3607 -0.4934 0.6923 32799TIP3 OH263501 1.333 7.810 3.474 0.6234 0.0852 -0.0622 32799TIP3 H163502 1.367 7.823 3.385 -0.9576 -1.6208 -1.0144 32799TIP3 H263503 1.374 7.878 3.526 1.5869 1.1793 -2.1142 32800TIP3 OH263504 6.462 1.506 3.095 -0.2230 0.2640 -0.4647 32800TIP3 H163505 6.384 1.532 3.047 -1.2201 0.4645 1.1950 32800TIP3 H263506 6.449 1.413 3.113 1.1273 -0.3499 -2.2996 32801TIP3 OH263507 3.062 8.913 1.566 -0.3514 0.0311 -0.1483 32801TIP3 H163508 2.978 8.931 1.524 -0.0921 0.3531 -0.5345 32801TIP3 H263509 3.127 8.936 1.500 0.0348 -0.5464 0.0233 32802TIP3 OH263510 6.892 4.210 9.819 0.2464 0.2865 0.5710 32802TIP3 H163511 6.945 4.146 9.867 -0.2929 -0.5431 0.0836 32802TIP3 H263512 6.827 4.157 9.773 -0.4355 1.2211 0.4408 32803TIP3 OH263513 11.259 11.105 11.020 -0.4600 -0.2008 0.0253 32803TIP3 H163514 11.307 11.044 10.963 -1.1868 -0.7650 -0.0014 32803TIP3 H263515 11.258 11.061 11.105 -0.0673 0.2724 0.2765 32804TIP3 OH263516 11.277 3.662 0.491 0.8888 -0.3457 0.1641 32804TIP3 H163517 11.290 3.704 0.406 0.5720 -1.3945 -0.4310 32804TIP3 H263518 11.328 3.581 0.485 1.5566 -0.0375 1.3051 32805TIP3 OH263519 11.429 2.435 11.812 0.3924 -0.2057 0.2609 32805TIP3 H163520 11.400 2.344 11.816 -0.9886 0.1181 -1.2641 32805TIP3 H263521 11.462 2.454 11.900 -2.8167 -1.0604 1.7766 32806TIP3 OH263522 8.310 4.092 1.786 0.0272 0.3251 -0.5489 32806TIP3 H163523 8.403 4.107 1.765 0.0109 -0.5480 -1.3054 32806TIP3 H263524 8.269 4.177 1.775 1.0253 1.1389 1.4905 32807TIP3 OH263525 7.131 4.228 3.709 0.0566 0.7132 -0.4700 32807TIP3 H163526 7.194 4.269 3.649 1.8496 0.0015 0.8305 32807TIP3 H263527 7.145 4.273 3.792 1.3567 -1.7275 0.7337 32808TIP3 OH263528 6.857 9.284 14.191 -0.8115 0.6834 0.1128 32808TIP3 H163529 6.941 9.324 14.169 -1.3491 2.8474 1.6069 32808TIP3 H263530 6.877 9.192 14.203 1.7925 1.3737 2.1117 32809TIP3 OH263531 8.134 1.873 2.793 -0.6874 -0.4715 0.3276 32809TIP3 H163532 8.198 1.809 2.822 1.6298 2.0460 1.1889 32809TIP3 H263533 8.070 1.877 2.864 0.0764 -0.6410 1.0374 32810TIP3 OH263534 9.506 10.339 3.086 0.5853 0.3660 0.1247 32810TIP3 H163535 9.501 10.274 3.016 0.0386 0.1685 0.3375 32810TIP3 H263536 9.427 10.392 3.075 1.0821 1.0806 -0.1201 32811TIP3 OH263537 7.746 4.073 1.669 -0.5947 -0.0783 0.0514 32811TIP3 H163538 7.796 4.078 1.587 -1.9025 3.1183 -0.7049 32811TIP3 H263539 7.811 4.049 1.735 1.6413 2.1384 -1.1615 32812TIP3 OH263540 1.796 8.889 2.335 0.3182 0.3037 0.0659 32812TIP3 H163541 1.849 8.961 2.299 0.1031 -0.8369 -2.7997 32812TIP3 H263542 1.859 8.835 2.382 2.2911 -1.7541 -4.3652 32813TIP3 OH263543 4.114 10.744 9.414 -0.1264 0.0211 0.0689 32813TIP3 H163544 4.067 10.822 9.384 -0.2909 -0.8032 -2.0105 32813TIP3 H263545 4.058 10.671 9.387 1.6553 -0.9274 -1.2817 32814TIP3 OH263546 3.196 3.000 11.675 -0.2925 -0.2779 -0.4937 32814TIP3 H163547 3.108 2.978 11.707 0.0174 -0.9218 -0.0487 32814TIP3 H263548 3.237 2.915 11.661 -0.8534 -0.1231 -3.9649 32815TIP3 OH263549 7.606 3.154 2.220 -0.0073 0.1139 0.3350 32815TIP3 H163550 7.597 3.206 2.140 -2.7691 -0.8102 -0.0837 32815TIP3 H263551 7.623 3.218 2.289 1.0102 1.0705 -0.7582 32816TIP3 OH263552 1.496 3.238 9.009 0.0790 0.2042 0.6312 32816TIP3 H163553 1.482 3.148 8.978 1.6144 0.3327 -0.5409 32816TIP3 H263554 1.544 3.227 9.092 -2.1027 -0.0819 1.9225 32817TIP3 OH263555 7.550 9.534 8.672 -0.6955 -0.0003 -0.1143 32817TIP3 H163556 7.603 9.572 8.602 -0.4178 0.2909 0.2529 32817TIP3 H263557 7.474 9.498 8.627 -0.5509 0.2448 -0.5610 32818TIP3 OH263558 6.971 6.903 11.391 0.2239 -0.6068 -0.3271 32818TIP3 H163559 6.882 6.912 11.356 0.0271 -1.1183 0.0278 32818TIP3 H263560 7.022 6.968 11.343 -0.5324 0.3825 0.1617 32819TIP3 OH263561 11.401 7.150 3.365 -0.1100 0.5291 0.4421 32819TIP3 H163562 11.394 7.073 3.307 -0.2222 2.8705 -2.9390 32819TIP3 H263563 11.492 7.178 3.357 -0.5234 1.8336 0.0047 32820TIP3 OH263564 4.633 3.093 4.179 -0.2476 0.0107 0.1771 32820TIP3 H163565 4.564 3.027 4.178 1.6686 -2.1228 0.1986 32820TIP3 H263566 4.630 3.134 4.093 -2.2727 0.8477 0.5996 32821TIP3 OH263567 4.781 3.252 0.932 -0.1922 -0.1312 -0.2233 32821TIP3 H163568 4.817 3.309 0.865 -2.8281 0.0679 -1.5994 32821TIP3 H263569 4.839 3.176 0.933 -0.2362 -0.2920 -2.9772 32822TIP3 OH263570 6.199 6.127 2.590 -0.9277 0.3124 0.4344 32822TIP3 H163571 6.164 6.163 2.671 -1.3405 1.2745 -0.1596 32822TIP3 H263572 6.163 6.182 2.521 -0.3948 -0.3447 -0.3972 32823TIP3 OH263573 10.761 5.639 9.512 0.1943 -0.3350 -0.0284 32823TIP3 H163574 10.689 5.595 9.557 -0.2673 1.7773 1.4713 32823TIP3 H263575 10.719 5.691 9.444 -0.1184 2.5636 2.1701 32824TIP3 OH263576 10.333 10.517 14.110 0.2875 -0.0267 -0.6980 32824TIP3 H163577 10.335 10.440 14.168 0.5622 1.1747 0.9593 32824TIP3 H263578 10.423 10.526 14.079 -0.0713 -1.3005 -2.2448 32825TIP3 OH263579 6.133 10.250 0.815 -0.0127 0.3069 -0.1498 32825TIP3 H163580 6.083 10.249 0.896 -0.0080 0.3601 -0.1457 32825TIP3 H263581 6.109 10.169 0.770 2.3185 -1.3251 1.3257 32826TIP3 OH263582 0.814 10.389 0.302 0.3630 0.4838 0.3042 32826TIP3 H163583 0.786 10.476 0.273 1.2929 0.1126 -1.8766 32826TIP3 H263584 0.900 10.377 0.261 -0.0983 -1.7755 -0.0978 32827TIP3 OH263585 11.266 10.033 1.385 0.1843 -0.2561 -0.1578 32827TIP3 H163586 11.191 10.091 1.396 0.4857 0.2094 -0.4467 32827TIP3 H263587 11.230 9.945 1.386 -0.2633 -0.0688 0.4787 32828TIP3 OH263588 5.986 2.560 2.128 -0.2031 -0.0610 -0.4536 32828TIP3 H163589 5.990 2.644 2.083 2.4042 0.2549 0.2224 32828TIP3 H263590 6.069 2.554 2.174 -1.0437 -2.2614 0.9108 32829TIP3 OH263591 1.006 11.675 12.218 0.1452 -0.1591 0.7781 32829TIP3 H163592 1.000 11.755 12.166 0.0673 -0.8799 -0.3520 32829TIP3 H263593 0.926 11.627 12.197 1.8916 -2.3198 -1.6614 32830TIP3 OH263594 3.779 1.266 9.394 0.0227 0.1509 0.5101 32830TIP3 H163595 3.874 1.257 9.386 -0.0129 -0.9170 1.0519 32830TIP3 H263596 3.758 1.219 9.475 -1.2379 -1.7253 -0.8234 32831TIP3 OH263597 1.348 9.970 3.039 0.5501 0.0217 -0.2352 32831TIP3 H163598 1.285 10.042 3.039 3.2424 2.7154 2.3769 32831TIP3 H263599 1.295 9.892 3.055 -2.2614 1.8540 0.1301 32832TIP3 OH263600 6.308 0.921 12.540 0.8334 0.2218 -0.4300 32832TIP3 H163601 6.242 0.853 12.556 0.3331 0.9631 0.8417 32832TIP3 H263602 6.338 0.946 12.627 2.0771 0.6097 -0.9530 32833TIP3 OH263603 7.754 4.348 12.157 -0.1017 -0.1880 0.3127 32833TIP3 H163604 7.732 4.434 12.193 0.0702 0.3755 -0.8903 32833TIP3 H263605 7.783 4.366 12.067 2.2665 -1.2142 0.7805 32834TIP3 OH263606 6.317 5.946 1.942 0.4498 0.0186 0.1043 32834TIP3 H163607 6.312 5.853 1.922 -2.6871 0.4700 -1.8517 32834TIP3 H263608 6.303 5.952 2.037 -1.6414 -1.4200 -0.0674 32835TIP3 OH263609 6.017 1.803 3.723 0.8307 -0.0572 -0.6350 32835TIP3 H163610 6.058 1.717 3.712 0.8180 0.0592 -1.6969 32835TIP3 H263611 5.962 1.793 3.801 0.0088 -1.3470 -1.3285 32836TIP3 OH263612 10.846 0.636 10.052 0.1333 -0.5870 -0.0879 32836TIP3 H163613 10.829 0.542 10.045 -0.3789 -0.4763 -0.3654 32836TIP3 H263614 10.809 0.673 9.972 0.2957 -0.1418 0.0399 32837TIP3 OH263615 0.068 5.895 1.591 0.4408 -0.4487 -0.7256 32837TIP3 H163616 12.259 5.840 1.556 -0.8066 -0.0746 1.0429 32837TIP3 H263617 0.057 5.979 1.545 0.3439 -0.6944 -1.1552 32838TIP3 OH263618 11.155 1.730 9.243 -0.1184 -0.3145 -0.4448 32838TIP3 H163619 11.228 1.780 9.205 1.2716 -1.3375 0.7225 32838TIP3 H263620 11.112 1.792 9.302 -1.0545 0.6841 -2.1023 32839TIP3 OH263621 2.962 9.635 10.624 -0.1252 -0.0524 -0.1062 32839TIP3 H163622 2.972 9.701 10.693 -2.6742 0.9161 -0.5585 32839TIP3 H263623 2.911 9.565 10.666 0.3853 -0.5811 -0.3520 32840TIP3 OH263624 11.586 3.046 11.133 0.1694 -0.0908 0.1617 32840TIP3 H163625 11.503 3.004 11.156 0.8413 -0.9856 1.0385 32840TIP3 H263626 11.652 2.978 11.145 1.0890 0.7208 -0.1182 32841TIP3 OH263627 11.202 1.608 13.957 0.2231 0.0615 0.2863 32841TIP3 H163628 11.234 1.664 14.028 -2.7065 1.3636 0.7222 32841TIP3 H263629 11.202 1.664 13.880 1.3487 -0.6999 -0.2882 32842TIP3 OH263630 7.655 10.155 2.197 0.4660 -0.8031 0.3009 32842TIP3 H163631 7.578 10.205 2.169 1.3744 0.5248 0.0622 32842TIP3 H263632 7.664 10.085 2.132 0.1794 -0.2191 -0.3803 32843TIP3 OH263633 9.044 8.618 10.676 0.3251 -0.1309 -0.1796 32843TIP3 H163634 9.089 8.602 10.593 -0.2227 0.8426 -0.6810 32843TIP3 H263635 8.952 8.629 10.652 -0.2841 -2.2689 0.8425 32844TIP3 OH263636 7.518 12.014 1.337 -0.2331 -0.5647 0.3710 32844TIP3 H163637 7.608 12.015 1.304 -0.4907 -1.3027 -0.3809 32844TIP3 H263638 7.478 12.094 1.302 -0.1256 -0.6887 -0.0378 32845TIP3 OH263639 5.699 1.561 13.644 -0.5602 0.3789 0.5256 32845TIP3 H163640 5.697 1.562 13.740 -0.3020 -0.5140 0.5492 32845TIP3 H263641 5.608 1.574 13.618 -0.6654 0.3943 0.8932 32846TIP3 OH263642 1.046 11.101 12.617 -0.8552 0.1123 0.0375 32846TIP3 H163643 1.125 11.089 12.669 -0.0291 0.6668 -1.0415 32846TIP3 H263644 0.982 11.041 12.656 -0.5888 1.1956 2.2681 32847TIP3 OH263645 6.299 7.854 4.439 -0.2572 -0.0493 -0.0154 32847TIP3 H163646 6.358 7.780 4.426 1.0466 1.2835 -2.5459 32847TIP3 H263647 6.358 7.928 4.454 -1.4651 0.7381 1.0193 32848TIP3 OH263648 2.423 6.089 10.143 -0.4093 0.2496 -0.2696 32848TIP3 H163649 2.505 6.133 10.123 -0.4878 1.6172 2.1315 32848TIP3 H263650 2.389 6.134 10.220 -2.1533 -1.9245 0.3426 32849TIP3 OH263651 10.100 0.482 2.314 -0.2647 0.3191 0.4608 32849TIP3 H163652 10.015 0.457 2.348 -0.0462 -0.5689 0.3812 32849TIP3 H263653 10.139 0.537 2.382 -1.5201 2.0647 -0.1672 32850TIP3 OH263654 5.567 10.254 9.519 -0.1531 -0.2751 -0.2834 32850TIP3 H163655 5.477 10.285 9.528 0.1883 1.5488 -2.2330 32850TIP3 H263656 5.563 10.184 9.454 -0.3661 -1.4704 0.9829 32851TIP3 OH263657 9.171 2.195 1.301 -0.0806 0.4469 0.0363 32851TIP3 H163658 9.091 2.169 1.255 -1.1253 3.2055 0.0874 32851TIP3 H263659 9.230 2.224 1.231 0.1398 0.2440 0.1376 32852TIP3 OH263660 4.983 5.134 5.386 0.2452 0.2973 -0.0928 32852TIP3 H163661 4.990 5.080 5.464 -0.2633 0.9248 0.3942 32852TIP3 H263662 5.048 5.098 5.326 -1.3604 -2.1172 -0.5556 32853TIP3 OH263663 12.019 7.709 2.823 -0.3805 -0.3541 0.0344 32853TIP3 H163664 11.989 7.623 2.852 1.3462 -0.5517 1.4166 32853TIP3 H263665 12.089 7.690 2.761 0.6008 0.0056 0.9992 32854TIP3 OH263666 1.550 5.402 2.672 0.3154 -0.3303 -0.1844 32854TIP3 H163667 1.634 5.407 2.626 0.3551 -1.5825 -0.2709 32854TIP3 H263668 1.572 5.369 2.759 -0.2528 -2.4243 -0.7860 32855TIP3 OH263669 11.746 6.566 0.748 0.9001 -0.8278 -0.3788 32855TIP3 H163670 11.728 6.575 0.655 0.2022 -2.1699 -0.3901 32855TIP3 H263671 11.707 6.482 0.773 -0.0748 0.0796 1.3824 32856TIP3 OH263672 6.090 7.753 12.473 0.2996 -0.1264 0.0212 32856TIP3 H163673 6.091 7.847 12.491 -0.5257 -0.2935 1.0297 32856TIP3 H263674 6.030 7.743 12.399 -2.3952 -0.1440 2.0430 32857TIP3 OH263675 7.346 3.135 12.031 -0.0121 -0.3041 -0.1334 32857TIP3 H163676 7.340 3.103 11.941 -0.3518 0.5349 -0.4164 32857TIP3 H263677 7.277 3.088 12.078 0.0560 -0.6157 -0.3393 32858TIP3 OH263678 8.090 2.177 3.870 -0.6663 -0.2152 0.0003 32858TIP3 H163679 8.130 2.241 3.929 0.1867 0.5146 -1.2895 32858TIP3 H263680 8.048 2.113 3.927 0.3651 0.2940 1.3781 32859TIP3 OH263681 2.973 3.195 1.913 -0.4341 -0.3587 0.0121 32859TIP3 H163682 3.033 3.123 1.930 0.1371 -0.1231 -0.9044 32859TIP3 H263683 3.023 3.274 1.930 0.0712 -0.1185 -2.2144 32860TIP3 OH263684 7.116 3.798 3.260 0.4131 -0.0075 0.2541 32860TIP3 H163685 7.063 3.777 3.337 -0.3160 -2.7103 -0.8800 32860TIP3 H263686 7.052 3.807 3.189 1.2225 0.2810 -0.4513 32861TIP3 OH263687 9.539 10.193 3.998 0.4099 -0.1035 0.4221 32861TIP3 H163688 9.543 10.210 3.904 -0.1753 1.5035 0.6527 32861TIP3 H263689 9.628 10.206 4.028 0.5377 -0.3150 0.1442 32862TIP3 OH263690 7.514 2.376 14.115 -0.4767 -0.2582 0.1043 32862TIP3 H163691 7.562 2.383 14.033 -3.8232 -1.9416 -2.2343 32862TIP3 H263692 7.443 2.440 14.108 -2.1611 -1.9810 0.5979 32863TIP3 OH263693 11.935 10.423 3.134 -0.2381 0.8698 0.1097 32863TIP3 H163694 12.005 10.390 3.078 0.1871 1.3068 0.3760 32863TIP3 H263695 11.980 10.459 3.210 -0.6977 1.8457 -0.0674 32864TIP3 OH263696 11.365 3.458 2.736 0.4839 -0.4764 -0.2070 32864TIP3 H163697 11.311 3.466 2.814 0.0693 -1.4528 -0.3881 32864TIP3 H263698 11.397 3.368 2.737 1.8540 -0.0205 -0.2773 32865TIP3 OH263699 5.590 7.878 10.715 -0.8007 0.0995 -0.2791 32865TIP3 H163700 5.578 7.799 10.768 0.1917 -0.4970 -0.9163 32865TIP3 H263701 5.536 7.944 10.759 -0.5102 -0.5351 1.1094 32866TIP3 OH263702 1.580 8.864 4.107 0.1566 -0.0353 0.0409 32866TIP3 H163703 1.542 8.849 4.194 -1.9294 -1.9659 -1.0703 32866TIP3 H263704 1.581 8.777 4.067 2.1756 0.6210 -1.4861 32867TIP3 OH263705 7.232 9.659 5.558 -0.4564 -0.2907 0.8576 32867TIP3 H163706 7.150 9.644 5.512 0.4787 1.4139 -1.5890 32867TIP3 H263707 7.210 9.722 5.627 -1.2125 0.2793 0.1188 32868TIP3 OH263708 7.052 1.486 1.783 0.0998 0.3317 0.0187 32868TIP3 H163709 6.966 1.519 1.755 -0.2881 -0.5883 0.0784 32868TIP3 H263710 7.035 1.439 1.864 0.7316 0.4807 0.2424 32869TIP3 OH263711 9.916 10.491 11.919 0.4838 0.0090 0.1589 32869TIP3 H163712 9.950 10.408 11.885 -0.2889 0.1267 -0.9632 32869TIP3 H263713 9.824 10.492 11.893 0.5836 1.4121 -0.2409 32870TIP3 OH263714 7.667 7.691 10.411 0.4880 -0.4773 -0.2172 32870TIP3 H163715 7.727 7.701 10.337 0.5756 0.2884 -0.0474 32870TIP3 H263716 7.721 7.651 10.479 1.0218 0.8940 0.1862 32871TIP3 OH263717 8.557 10.358 9.955 -0.1122 0.0071 0.1719 32871TIP3 H163718 8.632 10.357 9.896 -0.2526 -0.9481 -0.0080 32871TIP3 H263719 8.559 10.445 9.995 0.7241 0.2108 -0.2867 32872TIP3 OH263720 1.016 11.442 0.755 0.2266 0.1762 -0.2582 32872TIP3 H163721 0.967 11.487 0.687 1.6365 -0.2112 -1.5803 32872TIP3 H263722 0.949 11.400 0.810 -0.9176 -0.2161 -1.8996 32873TIP3 OH263723 4.263 9.452 14.175 0.1012 0.3042 0.1562 32873TIP3 H163724 4.171 9.464 14.198 -0.1610 -0.1041 -0.6185 32873TIP3 H263725 4.265 9.461 14.079 0.4791 -1.8959 -0.1042 32874TIP3 OH263726 9.106 2.485 13.062 -0.2568 -0.6492 0.2603 32874TIP3 H163727 9.200 2.471 13.058 0.1184 1.3808 0.8176 32874TIP3 H263728 9.096 2.571 13.103 -2.4018 -1.7195 2.2983 32875TIP3 OH263729 5.048 5.547 9.090 0.0043 0.4670 -0.5120 32875TIP3 H163730 5.144 5.551 9.093 0.0037 0.0870 0.6029 32875TIP3 H263731 5.030 5.468 9.039 0.3714 -1.3543 1.9851 32876TIP3 OH263732 12.189 10.444 3.496 0.1917 -0.2055 -0.0518 32876TIP3 H163733 12.122 10.504 3.463 0.5019 -0.1522 -0.5862 32876TIP3 H263734 0.010 10.490 3.482 0.4418 -0.8040 -0.5814 32877TIP3 OH263735 7.966 1.982 9.689 -0.1563 0.4747 -0.4531 32877TIP3 H163736 7.915 1.942 9.618 1.4355 -0.4757 -1.1090 32877TIP3 H263737 7.987 2.070 9.656 1.0726 -0.1666 -1.4496 32878TIP3 OH263738 2.747 1.381 2.847 0.2784 0.1368 -0.2377 32878TIP3 H163739 2.840 1.367 2.829 0.0239 1.1362 -2.8832 32878TIP3 H263740 2.705 1.298 2.823 0.3374 0.1887 -0.5209 32879TIP3 OH263741 2.840 10.343 10.312 -0.4280 -0.0942 -0.1357 32879TIP3 H163742 2.756 10.299 10.327 -1.2416 1.6743 0.7559 32879TIP3 H263743 2.887 10.334 10.396 0.6049 -1.6513 -0.8287 32880TIP3 OH263744 4.328 3.350 10.870 0.3123 0.7340 -0.1680 32880TIP3 H163745 4.402 3.409 10.853 1.2997 -0.5480 -0.4920 32880TIP3 H263746 4.285 3.340 10.785 -1.6754 3.2413 0.4165 32881TIP3 OH263747 1.054 2.930 3.644 -0.5868 -0.2531 -0.2225 32881TIP3 H163748 1.067 2.847 3.599 0.5969 -0.5408 0.5895 32881TIP3 H263749 1.139 2.972 3.641 -1.0158 0.6445 -0.0598 32882TIP3 OH263750 2.512 8.661 3.222 0.2978 0.0204 -0.7097 32882TIP3 H163751 2.564 8.613 3.286 1.0146 -2.5264 -3.0361 32882TIP3 H263752 2.425 8.666 3.261 0.8407 -0.9169 0.7017 32883TIP3 OH263753 1.269 4.682 3.989 0.3393 0.1764 -0.6068 32883TIP3 H163754 1.352 4.635 3.982 -0.0052 -0.2213 -2.8947 32883TIP3 H263755 1.240 4.694 3.898 -0.7950 2.6828 -0.0244 32884TIP3 OH263756 4.622 5.700 1.145 0.2779 -0.0443 0.0838 32884TIP3 H163757 4.571 5.697 1.226 0.9261 1.3746 0.5922 32884TIP3 H263758 4.671 5.782 1.151 -1.0593 1.0832 -2.6171 32885TIP3 OH263759 4.916 11.407 2.957 -0.6225 -0.5217 0.2309 32885TIP3 H163760 4.838 11.451 2.922 -0.1437 -0.4297 -0.7433 32885TIP3 H263761 4.986 11.428 2.895 -0.0420 -1.4230 0.5579 32886TIP3 OH263762 6.712 1.751 13.853 0.4465 0.0293 -0.4154 32886TIP3 H163763 6.684 1.661 13.868 0.9043 -0.2899 -1.4042 32886TIP3 H263764 6.635 1.804 13.876 0.4457 -0.5289 0.9957 32887TIP3 OH263765 8.038 4.109 12.412 0.0061 0.1197 0.2098 32887TIP3 H163766 7.956 4.146 12.445 -0.2424 0.3502 -0.6462 32887TIP3 H263767 8.036 4.126 12.318 1.5310 1.0763 0.3147 32888TIP3 OH263768 1.020 5.920 0.085 0.3736 0.9100 0.1051 32888TIP3 H163769 1.029 5.828 0.059 -1.3211 0.0841 2.1794 32888TIP3 H263770 1.105 5.942 0.124 0.5408 -0.0481 0.3059 32889TIP3 OH263771 10.488 1.558 2.943 -0.1177 -0.6456 0.0087 32889TIP3 H163772 10.524 1.483 2.896 -1.0300 -1.8609 1.1480 32889TIP3 H263773 10.565 1.605 2.975 0.4816 -0.5641 -1.4786 32890TIP3 OH263774 0.608 0.241 12.820 -0.2640 -0.2106 0.0035 32890TIP3 H163775 0.684 0.214 12.870 1.4067 3.3935 -0.2753 32890TIP3 H263776 0.639 0.246 12.729 -1.6543 -1.2847 -0.5754 32891TIP3 OH263777 8.861 3.982 2.687 -0.0061 0.0310 0.3047 32891TIP3 H163778 8.847 4.072 2.657 -1.6748 0.0773 1.1136 32891TIP3 H263779 8.901 3.991 2.774 0.8208 -0.0477 -0.0545 32892TIP3 OH263780 9.922 6.552 2.950 -0.5249 0.3102 -0.3087 32892TIP3 H163781 9.988 6.506 2.898 0.2034 0.9082 0.0687 32892TIP3 H263782 9.851 6.569 2.889 -0.5557 -0.7752 -0.6046 32893TIP3 OH263783 7.379 10.863 0.951 0.1458 0.4628 -0.0788 32893TIP3 H163784 7.436 10.829 0.882 -1.4248 -2.1541 -0.2185 32893TIP3 H263785 7.425 10.842 1.033 0.1451 -0.1612 -0.2328 32894TIP3 OH263786 9.150 9.482 12.975 -0.2034 0.5379 -0.5736 32894TIP3 H163787 9.115 9.564 13.009 -0.7357 -0.3851 1.2666 32894TIP3 H263788 9.087 9.415 13.004 0.5687 -0.6079 -1.4199 32895TIP3 OH263789 11.647 3.647 4.394 0.9605 0.1906 0.5272 32895TIP3 H163790 11.642 3.715 4.461 0.5477 1.1962 -0.4865 32895TIP3 H263791 11.700 3.686 4.324 -0.8876 0.2416 -0.9239 32896TIP3 OH263792 1.570 10.797 1.872 -0.1104 0.5532 0.1441 32896TIP3 H163793 1.608 10.710 1.885 -1.4557 -0.5049 -2.2557 32896TIP3 H263794 1.478 10.786 1.894 -0.2262 1.4666 0.1437 32897TIP3 OH263795 8.411 0.733 13.116 0.1899 -0.4318 -0.2797 32897TIP3 H163796 8.413 0.828 13.128 -0.8301 -0.1484 -2.0646 32897TIP3 H263797 8.318 0.711 13.108 0.4572 -1.4578 -0.7429 32898TIP3 OH263798 5.671 4.923 9.481 0.3852 0.3146 -0.2630 32898TIP3 H163799 5.619 4.852 9.520 1.9406 -0.1654 1.0984 32898TIP3 H263800 5.722 4.880 9.412 -0.0604 0.5128 -0.7185 32899TIP3 OH263801 1.463 6.964 1.629 -0.0230 -0.8462 0.6090 32899TIP3 H163802 1.508 6.880 1.619 2.8303 0.6844 -0.5149 32899TIP3 H263803 1.448 6.971 1.724 3.2279 -1.0313 1.2657 32900TIP3 OH263804 12.050 8.512 2.829 0.1629 -0.5441 0.3092 32900TIP3 H163805 12.120 8.547 2.774 -0.0919 0.7645 0.7885 32900TIP3 H263806 11.999 8.456 2.770 1.4479 -1.3137 -0.1029 32901TIP3 OH263807 2.959 5.486 10.309 -0.0171 -0.3260 -0.3180 32901TIP3 H163808 3.028 5.456 10.368 2.0659 2.5720 -1.0886 32901TIP3 H263809 3.006 5.523 10.234 -2.4611 0.3316 -1.6276 32902TIP3 OH263810 7.883 2.780 13.011 0.1494 -0.3308 -0.2702 32902TIP3 H163811 7.943 2.845 13.046 0.5066 -1.3825 1.1723 32902TIP3 H263812 7.799 2.801 13.052 -0.3271 0.6781 -1.6995 32903TIP3 OH263813 8.734 10.118 10.838 -0.1479 -0.1026 0.0496 32903TIP3 H163814 8.707 10.061 10.910 -0.6623 0.6657 0.4752 32903TIP3 H263815 8.767 10.197 10.880 0.2189 0.0710 -0.5453 32904TIP3 OH263816 10.106 8.471 4.948 -0.9570 -0.4920 0.2209 32904TIP3 H163817 10.108 8.563 4.976 0.4083 -0.4709 0.0908 32904TIP3 H263818 10.121 8.474 4.854 -0.9489 -0.8568 0.2086 32905TIP3 OH263819 11.906 8.937 11.215 -0.2670 -0.3393 -0.2331 32905TIP3 H163820 11.945 8.908 11.298 0.7795 -1.4993 -1.0983 32905TIP3 H263821 11.826 8.981 11.241 0.0506 -0.6496 1.4079 32906TIP3 OH263822 9.974 5.603 12.234 -0.6708 -0.1589 -0.0726 32906TIP3 H163823 10.002 5.513 12.218 -0.6123 -0.0727 -0.4577 32906TIP3 H263824 9.888 5.594 12.275 -0.0471 -0.4295 1.2571 32907TIP3 OH263825 1.191 7.256 3.461 -0.0177 -0.5634 0.1026 32907TIP3 H163826 1.228 7.340 3.431 1.4533 -1.5465 -1.0493 32907TIP3 H263827 1.110 7.246 3.411 -0.9910 0.8195 1.3400 32908TIP3 OH263828 2.560 0.037 8.971 0.3474 0.1088 -0.2498 32908TIP3 H163829 2.587 0.057 9.060 -1.6642 -0.2976 0.5019 32908TIP3 H263830 2.567 12.203 8.965 -0.7349 0.0050 -0.0708 32909TIP3 OH263831 7.981 1.359 12.367 -0.3305 0.2241 -0.2814 32909TIP3 H163832 7.979 1.454 12.352 -1.5372 0.1097 -0.9971 32909TIP3 H263833 8.073 1.335 12.356 0.1341 1.4197 0.7355 32910TIP3 OH263834 7.248 6.298 1.012 0.1188 -0.3453 -0.1854 32910TIP3 H163835 7.325 6.270 1.062 1.1722 0.0132 -1.5487 32910TIP3 H263836 7.216 6.218 0.970 0.1964 -0.3563 -0.2232 32911TIP3 OH263837 0.830 2.442 11.594 0.0404 0.6103 0.6039 32911TIP3 H163838 0.762 2.414 11.655 -0.0185 -0.3140 0.1269 32911TIP3 H263839 0.802 2.530 11.566 -0.2288 0.8087 1.4527 32912TIP3 OH263840 6.664 11.553 14.122 -0.6844 -0.0836 0.1670 32912TIP3 H163841 6.648 11.465 14.087 -0.9871 -0.4226 1.1225 32912TIP3 H263842 6.722 11.540 14.196 -2.1774 0.2827 1.4699 32913TIP3 OH263843 3.726 9.326 3.800 -0.4968 -0.2905 0.2854 32913TIP3 H163844 3.791 9.316 3.869 0.0417 0.4682 -0.1003 32913TIP3 H263845 3.725 9.420 3.781 -0.5502 -0.4964 -0.8108 32914TIP3 OH263846 5.922 7.768 3.984 -0.4462 -0.1867 0.0260 32914TIP3 H163847 5.855 7.700 3.980 -1.1041 0.3289 1.4305 32914TIP3 H263848 5.987 7.734 4.044 0.9952 -0.9961 -1.8818 32915TIP3 OH263849 8.593 6.776 2.273 0.2149 -0.5155 -0.5023 32915TIP3 H163850 8.584 6.725 2.192 0.0515 -1.0353 -0.1672 32915TIP3 H263851 8.505 6.811 2.288 0.4504 0.3124 -1.0133 32916TIP3 OH263852 11.356 4.308 0.214 0.4711 0.3656 -0.2542 32916TIP3 H163853 11.416 4.366 0.261 -0.5615 1.6336 -0.4545 32916TIP3 H263854 11.356 4.340 0.124 -0.4607 0.3461 -0.2671 32917TIP3 OH263855 1.389 9.767 13.070 -0.4549 -0.2036 0.4313 32917TIP3 H163856 1.400 9.854 13.032 -0.4358 -0.0233 0.8353 32917TIP3 H263857 1.440 9.709 13.013 -1.2634 -0.1065 -0.4070 32918TIP3 OH263858 10.848 10.386 4.528 -0.2624 -0.5995 0.1845 32918TIP3 H163859 10.807 10.445 4.465 -1.1531 -0.9673 0.3996 32918TIP3 H263860 10.942 10.392 4.509 -0.3505 0.6653 0.0180 32919TIP3 OH263861 1.661 9.340 2.557 -0.1360 0.1214 -0.4063 32919TIP3 H163862 1.740 9.389 2.535 -1.1735 1.4549 -1.3273 32919TIP3 H263863 1.609 9.400 2.611 -0.8271 -0.4676 -0.3908 32920TIP3 OH263864 9.346 4.059 4.453 -0.2185 0.0813 -0.0817 32920TIP3 H163865 9.397 4.055 4.534 -0.2488 -0.5720 -0.0913 32920TIP3 H263866 9.412 4.056 4.384 -0.1471 1.3127 -0.0898 32921TIP3 OH263867 10.386 8.237 8.752 -0.1312 0.1389 -0.0883 32921TIP3 H163868 10.426 8.244 8.665 -0.1716 -2.0460 -0.3381 32921TIP3 H263869 10.454 8.267 8.812 1.0110 -1.1622 -0.6843 32922TIP3 OH263870 11.245 3.821 10.781 0.5312 -0.2192 -0.4162 32922TIP3 H163871 11.313 3.866 10.732 0.1243 0.2213 -0.5877 32922TIP3 H263872 11.286 3.798 10.864 1.3064 -1.2040 -1.0510 32923TIP3 OH263873 6.570 9.909 2.199 -0.3457 0.4597 -0.2466 32923TIP3 H163874 6.480 9.879 2.182 -1.3496 2.1808 1.6008 32923TIP3 H263875 6.562 9.963 2.278 2.2989 0.8720 -0.1945 32924TIP3 OH263876 8.594 2.175 12.787 0.3510 0.3390 -0.1847 32924TIP3 H163877 8.503 2.196 12.807 -0.0087 0.9194 -2.1369 32924TIP3 H263878 8.604 2.083 12.812 -1.6341 -0.5980 -2.4325 32925TIP3 OH263879 7.666 7.982 11.287 -0.0120 0.0527 0.7129 32925TIP3 H163880 7.689 7.910 11.228 0.6522 1.6519 -1.0766 32925TIP3 H263881 7.649 7.939 11.371 1.3772 -2.0817 -0.0062 32926TIP3 OH263882 1.135 2.360 8.531 -0.3591 -0.4137 -0.1783 32926TIP3 H163883 1.122 2.331 8.441 -1.0618 0.4008 -0.3459 32926TIP3 H263884 1.191 2.438 8.524 -1.1685 0.1990 0.0064 32927TIP3 OH263885 7.455 10.770 9.411 -0.0933 -0.4566 0.1390 32927TIP3 H163886 7.544 10.736 9.417 0.9832 2.1466 -0.1842 32927TIP3 H263887 7.404 10.697 9.376 1.4486 -2.6824 2.1947 32928TIP3 OH263888 9.937 7.114 0.971 0.0268 0.1275 -0.1231 32928TIP3 H163889 9.854 7.147 1.006 -1.2931 -0.8807 -2.1295 32928TIP3 H263890 9.949 7.030 1.014 0.9593 0.9965 1.4400 32929TIP3 OH263891 3.391 10.672 4.528 -0.5110 0.1063 -0.4066 32929TIP3 H163892 3.315 10.620 4.553 -0.1749 -0.0132 0.3782 32929TIP3 H263893 3.452 10.662 4.601 0.3698 -0.0189 -1.1430 32930TIP3 OH263894 7.951 4.356 1.712 -0.1284 -0.4861 0.4757 32930TIP3 H163895 7.892 4.424 1.745 -1.0656 -0.6738 -0.7450 32930TIP3 H263896 7.923 4.341 1.621 3.3514 1.1596 -1.0349 32931TIP3 OH263897 10.643 1.381 12.716 0.4274 0.3941 -0.2257 32931TIP3 H163898 10.700 1.455 12.695 -0.9187 1.0342 -1.9030 32931TIP3 H263899 10.580 1.415 12.779 0.6055 0.3033 -0.0000 32932TIP3 OH263900 1.783 5.733 12.474 0.1296 -0.1786 -0.2060 32932TIP3 H163901 1.873 5.754 12.500 -0.3696 -0.5376 1.9499 32932TIP3 H263902 1.779 5.758 12.382 1.9403 1.4871 0.1012 32933TIP3 OH263903 4.960 6.936 13.937 -0.0391 0.1498 -0.0290 32933TIP3 H163904 4.893 7.000 13.913 -0.5301 0.3445 1.6930 32933TIP3 H263905 4.952 6.867 13.872 -1.5922 0.4116 -0.1615 32934TIP3 OH263906 8.911 6.995 8.813 0.3757 0.2174 0.2469 32934TIP3 H163907 8.830 7.041 8.832 0.9070 0.9342 0.8723 32934TIP3 H263908 8.979 7.062 8.823 1.0997 -0.5287 0.4424 32935TIP3 OH263909 3.299 2.248 2.907 0.3364 0.7569 -0.6233 32935TIP3 H163910 3.387 2.228 2.938 -0.3551 -0.1576 0.8149 32935TIP3 H263911 3.291 2.199 2.825 1.1746 0.9383 -0.8304 32936TIP3 OH263912 10.604 0.469 1.468 -0.4620 -0.2601 -0.1580 32936TIP3 H163913 10.671 0.404 1.448 -1.2698 -1.5562 1.1323 32936TIP3 H263914 10.650 0.553 1.463 0.8870 -0.9958 -0.7433 32937TIP3 OH263915 1.806 8.125 4.555 -0.5127 0.4368 -0.1946 32937TIP3 H163916 1.851 8.081 4.627 -0.5065 0.0100 -0.4583 32937TIP3 H263917 1.816 8.218 4.574 1.2306 0.3798 -0.6843 32938TIP3 OH263918 11.019 7.540 9.921 0.2139 -0.5468 0.4968 32938TIP3 H163919 11.024 7.548 10.017 -0.0290 1.2576 0.3959 32938TIP3 H263920 10.994 7.627 9.891 2.1409 -0.5477 -1.3489 32939TIP3 OH263921 3.425 11.510 1.749 0.2971 0.2445 0.8150 32939TIP3 H163922 3.380 11.586 1.712 -0.8327 -1.0048 -0.5189 32939TIP3 H263923 3.505 11.546 1.787 1.4342 1.7760 -2.5747 32940TIP3 OH263924 12.061 6.630 13.159 0.2230 0.3406 -0.3640 32940TIP3 H163925 12.022 6.694 13.100 1.4989 0.1376 -1.4593 32940TIP3 H263926 12.125 6.680 13.209 2.1843 -0.2567 -2.1460 32941TIP3 OH263927 1.066 10.928 4.408 -0.3409 0.4073 -0.0977 32941TIP3 H163928 1.054 11.009 4.458 0.8840 -0.2765 1.3904 32941TIP3 H263929 1.136 10.881 4.455 0.5483 -0.4931 -2.2116 32942TIP3 OH263930 0.313 0.929 12.135 0.5048 -0.1534 0.4163 32942TIP3 H163931 0.384 0.867 12.149 1.0163 -0.1193 -1.6847 32942TIP3 H263932 0.355 1.006 12.097 -0.4096 0.6433 0.9584 32943TIP3 OH263933 0.385 3.651 4.512 -0.2038 -0.1650 0.2295 32943TIP3 H163934 0.468 3.605 4.504 -1.3314 -2.2102 -0.2712 32943TIP3 H263935 0.405 3.741 4.486 1.8878 -0.5442 0.3835 32944TIP3 OH263936 4.357 6.659 2.811 0.1791 0.2997 0.7482 32944TIP3 H163937 4.411 6.672 2.733 -0.9757 1.1712 0.0645 32944TIP3 H263938 4.364 6.741 2.859 -0.9386 0.6468 0.3678 32945TIP3 OH263939 0.397 2.085 9.154 -0.1235 0.0151 -0.5144 32945TIP3 H163940 0.336 2.106 9.084 -0.4666 0.1756 -0.1685 32945TIP3 H263941 0.463 2.029 9.113 -0.6043 -0.3099 -0.8406 32946TIP3 OH263942 8.891 8.534 4.922 -0.3251 0.1174 -0.9198 32946TIP3 H163943 8.826 8.531 4.852 -0.0770 0.2890 -1.1570 32946TIP3 H263944 8.841 8.515 5.001 -0.6132 -0.0399 -1.1361 32947TIP3 OH263945 0.119 2.200 9.986 0.0092 -0.0020 0.3009 32947TIP3 H163946 0.188 2.242 10.037 -0.4568 2.0305 -0.6363 32947TIP3 H263947 0.107 2.257 9.910 -0.9273 -1.6854 -0.8801 32948TIP3 OH263948 11.939 5.831 2.271 -0.3047 0.7251 -0.2276 32948TIP3 H163949 11.859 5.802 2.226 -0.8650 0.8978 0.6468 32948TIP3 H263950 11.998 5.857 2.199 -0.2239 -1.3894 -0.9897 32949TIP3 OH263951 8.528 4.552 14.209 -1.1339 0.3023 0.0807 32949TIP3 H163952 8.555 4.490 0.044 -2.0966 0.2102 0.3867 32949TIP3 H263953 8.586 4.532 14.135 0.4771 0.9230 1.1031 32950TIP3 OH263954 6.316 0.731 14.013 0.2055 0.0462 0.3717 32950TIP3 H163955 6.291 0.806 14.068 -0.5282 -0.5352 0.8613 32950TIP3 H263956 6.237 0.676 14.011 0.9430 -1.0591 0.6097 32951TIP3 OH263957 0.075 5.063 3.069 -0.3458 0.3704 -0.6867 32951TIP3 H163958 0.012 5.113 3.017 0.0269 -0.4918 -1.9891 32951TIP3 H263959 0.106 4.994 3.011 1.3855 0.4302 0.1161 32952TIP3 OH263960 1.772 9.789 9.997 0.0926 0.1308 -0.0180 32952TIP3 H163961 1.860 9.759 9.973 0.1446 -0.3108 0.6862 32952TIP3 H263962 1.780 9.815 10.089 -0.7578 -0.9414 0.3862 32953TIP3 OH263963 4.246 8.003 1.664 -0.4458 -0.3210 -0.0653 32953TIP3 H163964 4.192 8.016 1.586 -0.0566 -2.3682 -0.7578 32953TIP3 H263965 4.211 7.923 1.704 0.7830 -0.5708 0.5732 32954TIP3 OH263966 10.109 7.002 3.581 0.1380 -0.1530 0.3106 32954TIP3 H163967 10.116 7.004 3.486 2.4727 0.2018 0.4386 32954TIP3 H263968 10.101 7.094 3.606 -0.4365 -0.2436 0.4697 32955TIP3 OH263969 9.634 7.054 4.825 -0.1711 -0.1099 -0.3967 32955TIP3 H163970 9.547 7.059 4.787 -0.4162 -0.3838 0.1147 32955TIP3 H263971 9.692 7.031 4.753 -0.5896 -0.3769 -0.6424 32956TIP3 OH263972 5.436 9.532 1.509 0.5496 0.0521 -0.0872 32956TIP3 H163973 5.401 9.550 1.597 -2.1754 0.5090 -1.1731 32956TIP3 H263974 5.531 9.548 1.518 0.7395 -1.9155 3.2402 32957TIP3 OH263975 3.138 8.436 3.138 -0.2274 0.0030 0.0138 32957TIP3 H163976 3.211 8.418 3.078 -0.9350 -0.0123 -0.8652 32957TIP3 H263977 3.067 8.467 3.081 -1.0064 -0.2626 0.8167 32958TIP3 OH263978 5.025 9.838 9.805 0.1588 -0.2947 -0.7303 32958TIP3 H163979 5.101 9.841 9.863 -0.2361 -0.4661 -0.1908 32958TIP3 H263980 5.051 9.888 9.727 0.4842 0.4711 -0.1458 32959TIP3 OH263981 1.506 0.468 5.102 0.2853 0.4927 0.3383 32959TIP3 H163982 1.501 0.456 5.197 0.9209 0.1242 0.3291 32959TIP3 H263983 1.435 0.413 5.068 1.8059 -1.6694 0.4386 32960TIP3 OH263984 3.843 6.799 11.164 0.1049 0.2904 -0.0156 32960TIP3 H163985 3.800 6.788 11.079 -0.4301 -0.7344 0.3731 32960TIP3 H263986 3.777 6.770 11.227 0.8757 0.0487 0.6837 32961TIP3 OH263987 6.539 9.498 9.585 -0.4964 -0.4279 0.3620 32961TIP3 H163988 6.576 9.584 9.568 0.1075 -0.4051 1.6844 32961TIP3 H263989 6.591 9.463 9.657 -0.1561 -2.2736 -0.7096 32962TIP3 OH263990 2.264 3.206 12.339 -0.1599 0.5139 0.3242 32962TIP3 H163991 2.202 3.176 12.272 -0.8400 -0.6265 1.4087 32962TIP3 H263992 2.349 3.174 12.309 -0.4796 -0.1248 0.0832 32963TIP3 OH263993 1.589 3.141 3.819 -0.3674 0.5670 0.4047 32963TIP3 H163994 1.588 3.095 3.735 1.3167 1.5879 -0.2228 32963TIP3 H263995 1.564 3.074 3.883 -0.3065 -0.5936 -0.7363 32964TIP3 OH263996 10.004 4.065 4.963 0.3643 -0.2204 -0.5698 32964TIP3 H163997 9.997 4.134 5.029 -1.4304 -1.9359 1.1819 32964TIP3 H263998 10.025 3.986 5.012 0.8005 -1.2435 -2.3019 32965TIP3 OH263999 9.001 2.321 3.811 -0.7885 0.8126 0.3391 32965TIP3 H164000 8.925 2.377 3.826 -1.3875 0.3408 -0.7744 32965TIP3 H264001 8.994 2.252 3.877 -1.8181 0.3093 -0.2619 32966TIP3 OH264002 8.166 2.753 1.802 0.4839 -0.0821 -0.1688 32966TIP3 H164003 8.113 2.680 1.768 -1.6351 0.7470 1.1582 32966TIP3 H264004 8.103 2.820 1.825 2.3859 2.3444 -1.5404 32967TIP3 OH264005 0.451 7.902 12.661 -0.0800 0.7536 -0.0748 32967TIP3 H164006 0.405 7.922 12.579 -1.7373 0.7244 0.8284 32967TIP3 H264007 0.459 7.986 12.705 1.6356 0.9274 -0.6287 32968TIP3 OH264008 1.975 10.953 5.059 -0.4056 0.5376 -0.2957 32968TIP3 H164009 1.906 11.003 5.102 0.0442 0.9737 -0.0761 32968TIP3 H264010 1.929 10.883 5.013 -1.0658 1.3324 -0.8648 32969TIP3 OH264011 9.057 2.088 10.696 -0.0709 -0.2192 0.2952 32969TIP3 H164012 8.994 2.017 10.692 -0.3989 -0.0522 1.9059 32969TIP3 H264013 9.112 2.067 10.771 -0.4710 1.4592 1.0923 32970TIP3 OH264014 11.238 6.287 0.309 0.1282 0.5996 0.1457 32970TIP3 H164015 11.297 6.363 0.314 0.4399 0.3260 0.7813 32970TIP3 H264016 11.187 6.291 0.390 -0.9623 1.0040 -0.5363 32971TIP3 OH264017 2.303 11.893 13.141 -0.0909 0.4646 -0.2402 32971TIP3 H164018 2.312 11.799 13.129 0.0188 0.2256 1.5354 32971TIP3 H264019 2.374 11.917 13.201 -1.1488 1.3768 0.6902 32972TIP3 OH264020 9.008 10.293 10.253 0.3734 -0.1611 0.1349 32972TIP3 H164021 9.062 10.225 10.293 0.3142 0.3932 1.2027 32972TIP3 H264022 9.064 10.370 10.250 0.6189 -0.3758 -1.5713 32973TIP3 OH264023 2.064 5.045 4.105 0.1758 -0.1975 0.3801 32973TIP3 H164024 2.057 5.015 4.014 0.8059 0.6521 0.0412 32973TIP3 H264025 2.154 5.077 4.113 -0.0426 0.2549 1.1441 32974TIP3 OH264026 12.075 1.234 14.178 -1.0617 0.0121 -0.2952 32974TIP3 H164027 12.091 1.328 14.191 -1.4183 0.5991 -3.3782 32974TIP3 H264028 12.162 1.194 14.185 -0.4861 0.9787 -1.4989 32975TIP3 OH264029 1.439 6.077 2.540 -0.0741 0.1977 0.0529 32975TIP3 H164030 1.399 6.100 2.624 -1.7306 -0.9158 -0.3876 32975TIP3 H264031 1.533 6.085 2.556 -0.3551 0.2008 1.9540 32976TIP3 OH264032 1.076 1.944 2.237 0.2849 -0.6969 0.2331 32976TIP3 H164033 1.037 1.865 2.273 0.0771 -0.7861 -0.1717 32976TIP3 H264034 1.120 1.915 2.157 -0.2801 -0.3153 -0.2268 32977TIP3 OH264035 9.533 0.121 3.769 -0.4414 0.0458 -0.0547 32977TIP3 H164036 9.613 0.083 3.731 2.2802 3.0077 2.2203 32977TIP3 H264037 9.485 0.045 3.803 0.0723 -2.0922 -3.5706 32978TIP3 OH264038 8.879 1.188 12.611 0.1437 -0.0436 0.2740 32978TIP3 H164039 8.902 1.097 12.628 4.0561 0.9325 1.1419 32978TIP3 H264040 8.833 1.216 12.690 -1.3210 -1.2748 -0.1086 32979TIP3 OH264041 4.817 1.743 10.173 -0.1172 -0.7262 -0.2429 32979TIP3 H164042 4.780 1.705 10.093 -0.0042 0.6931 -0.9873 32979TIP3 H264043 4.761 1.817 10.193 0.3384 -0.5844 0.5536 32980TIP3 OH264044 0.354 6.077 10.135 0.4992 -0.1865 -0.6872 32980TIP3 H164045 0.411 6.130 10.080 1.1594 -1.5833 -1.3832 32980TIP3 H264046 0.379 6.099 10.225 4.4278 -2.9591 -0.8667 32981TIP3 OH264047 4.716 6.131 11.358 0.5909 0.2184 0.3009 32981TIP3 H164048 4.656 6.057 11.353 1.1111 -0.1958 0.1206 32981TIP3 H264049 4.668 6.197 11.409 0.6728 -0.7677 1.7162 32982TIP3 OH264050 10.557 10.287 2.902 -0.0515 0.1076 -0.0423 32982TIP3 H164051 10.479 10.336 2.929 0.8689 0.8741 1.3703 32982TIP3 H264052 10.570 10.223 2.972 0.6106 0.0386 -0.2207 32983TIP3 OH264053 3.634 1.034 9.330 0.2342 0.1570 0.1433 32983TIP3 H164054 3.553 1.028 9.281 0.2579 -0.2142 0.1446 32983TIP3 H264055 3.682 1.106 9.289 -1.0521 1.9250 1.5638 32984TIP3 OH264056 10.167 3.264 0.728 0.1528 0.0210 0.4142 32984TIP3 H164057 10.132 3.216 0.653 -0.4113 0.7216 0.2190 32984TIP3 H264058 10.261 3.246 0.727 0.8186 2.7805 -2.5616 32985TIP3 OH264059 3.280 7.740 12.403 0.2623 -0.0250 -0.0996 32985TIP3 H164060 3.237 7.667 12.447 -0.1202 0.7017 0.7809 32985TIP3 H264061 3.357 7.758 12.457 0.5883 -0.0425 -0.5516 32986TIP3 OH264062 6.761 2.875 4.145 0.0461 -0.2994 0.0472 32986TIP3 H164063 6.674 2.908 4.123 -0.1085 -0.4282 0.4599 32986TIP3 H264064 6.784 2.920 4.226 0.7296 0.3813 -0.5084 32987TIP3 OH264065 2.493 0.468 10.343 -0.2695 -0.2447 -0.1393 32987TIP3 H164066 2.491 0.440 10.435 -0.0870 -0.6614 -0.2604 32987TIP3 H264067 2.436 0.544 10.340 0.6262 0.4806 0.5652 32988TIP3 OH264068 6.349 0.489 11.390 0.0751 0.2776 -0.1385 32988TIP3 H164069 6.429 0.477 11.339 0.1713 -0.4034 0.1606 32988TIP3 H264070 6.357 0.426 11.461 -1.7035 -1.3668 -1.3069 32989TIP3 OH264071 8.001 11.481 9.414 -0.5706 0.5248 0.2710 32989TIP3 H164072 7.931 11.501 9.351 0.4840 -0.9690 -1.4646 32989TIP3 H264073 8.016 11.564 9.459 -0.4682 2.0802 -2.3833 32990TIP3 OH264074 4.954 4.467 10.711 -0.2895 0.2043 0.2132 32990TIP3 H164075 5.020 4.470 10.642 0.8965 -0.1119 1.2819 32990TIP3 H264076 4.954 4.556 10.748 0.9517 -0.2506 1.4293 32991TIP3 OH264077 4.934 1.313 10.189 -0.3501 0.0363 -0.2901 32991TIP3 H164078 4.944 1.382 10.255 -0.9230 -2.2217 2.3615 32991TIP3 H264079 4.842 1.287 10.195 -0.4944 -0.0264 -2.2597 32992TIP3 OH264080 11.149 10.697 9.373 0.0753 -0.4015 -0.2989 32992TIP3 H164081 11.120 10.632 9.437 -0.0589 1.8253 2.0715 32992TIP3 H264082 11.231 10.730 9.409 -0.3261 1.3770 -0.9549 32993TIP3 OH264083 3.164 11.064 1.145 0.6462 -0.1349 0.2256 32993TIP3 H164084 3.091 11.070 1.083 -0.6707 4.0342 1.7990 32993TIP3 H264085 3.123 11.055 1.230 2.1135 -0.4746 0.9286 32994TIP3 OH264086 6.226 10.936 2.046 -1.0479 0.6286 -0.4786 32994TIP3 H164087 6.218 10.998 1.974 -0.3011 1.1268 -0.1559 32994TIP3 H264088 6.309 10.959 2.088 -3.1935 2.9996 2.9640 32995TIP3 OH264089 9.520 3.360 5.534 -0.3426 0.2968 0.2158 32995TIP3 H164090 9.572 3.286 5.501 0.7352 1.0096 0.2437 32995TIP3 H264091 9.570 3.393 5.609 -0.8008 1.0591 0.1985 32996TIP3 OH264092 10.836 5.418 5.484 -0.4316 0.1753 -0.1174 32996TIP3 H164093 10.861 5.371 5.404 -0.4119 0.9578 -0.5841 32996TIP3 H264094 10.868 5.507 5.469 -0.3450 0.3012 0.8090 32997TIP3 OH264095 8.133 3.987 11.727 -0.0179 0.0489 -0.1633 32997TIP3 H164096 8.179 4.051 11.782 1.7587 1.9026 -3.4361 32997TIP3 H264097 8.048 4.026 11.710 -0.4922 -0.4349 1.0462 32998TIP3 OH264098 9.623 9.127 13.312 0.5104 0.0895 0.1441 32998TIP3 H164099 9.674 9.140 13.392 0.0264 0.3782 0.4063 32998TIP3 H264100 9.690 9.125 13.242 1.0837 -1.9133 0.7103 32999TIP3 OH264101 7.918 9.163 12.984 -0.3542 0.6209 -0.0229 32999TIP3 H164102 7.867 9.243 12.998 2.3320 2.1232 2.0786 32999TIP3 H264103 7.940 9.132 13.072 0.6528 -1.1089 -0.8193 33000TIP3 OH264104 3.962 2.869 0.379 -0.1186 0.1666 -0.3437 33000TIP3 H164105 4.027 2.940 0.376 -0.1181 0.2358 0.9839 33000TIP3 H264106 3.966 2.836 0.468 -2.1499 0.3822 -0.1387 33001TIP3 OH264107 3.049 6.383 0.462 0.6530 0.0732 0.2360 33001TIP3 H164108 3.118 6.369 0.397 0.5958 -0.9620 0.3941 33001TIP3 H264109 3.095 6.410 0.541 0.8358 -0.1986 0.2200 33002TIP3 OH264110 4.498 11.884 9.881 -0.0593 -1.1957 0.2144 33002TIP3 H164111 4.483 11.928 9.965 -1.6255 -1.2082 -0.0201 33002TIP3 H264112 4.592 11.864 9.880 0.3485 0.5125 1.1123 33003TIP3 OH264113 0.812 0.559 11.434 0.0363 0.1683 0.0081 33003TIP3 H164114 0.869 0.601 11.499 0.6303 1.3846 -1.2431 33003TIP3 H264115 0.870 0.503 11.383 -0.3101 -0.2825 0.0962 33004TIP3 OH264116 9.995 2.344 11.876 0.0046 0.0188 0.3276 33004TIP3 H164117 9.965 2.268 11.924 0.5467 -0.5788 -0.2671 33004TIP3 H264118 9.918 2.372 11.824 0.3276 -1.2841 -0.9135 33005TIP3 OH264119 4.818 0.118 11.494 0.3364 -0.4473 -0.3632 33005TIP3 H164120 4.762 0.130 11.417 -0.1829 -0.8375 -0.0539 33005TIP3 H264121 4.763 0.070 11.556 0.3871 0.7785 0.6627 33006TIP3 OH264122 2.133 3.738 9.007 0.1957 -0.3111 -0.5188 33006TIP3 H164123 2.131 3.658 8.954 1.9643 -1.2668 0.7707 33006TIP3 H264124 2.220 3.775 8.991 0.2184 0.1466 0.6062 33007TIP3 OH264125 4.019 10.786 9.028 0.4163 -0.2530 0.0824 33007TIP3 H164126 4.069 10.799 8.947 -0.6382 0.7096 -0.4435 33007TIP3 H264127 3.975 10.870 9.042 0.2996 -0.5247 1.4744 33008TIP3 OH264128 11.565 1.098 13.781 -0.4434 0.5114 -0.4067 33008TIP3 H164129 11.657 1.121 13.770 -0.4682 0.3598 -0.9744 33008TIP3 H264130 11.526 1.112 13.694 -1.0127 0.8317 -0.1051 33009TIP3 OH264131 2.913 3.863 13.014 -0.2010 -0.0363 -0.0977 33009TIP3 H164132 2.928 3.821 13.098 -1.5813 -1.4850 -0.5177 33009TIP3 H264133 2.962 3.945 13.018 2.4547 -1.5577 0.8565 33010TIP3 OH264134 12.101 1.683 0.091 -0.3521 -1.3624 -0.4792 33010TIP3 H164135 12.075 1.613 0.031 2.3096 -1.6131 -1.4990 33010TIP3 H264136 12.193 1.701 0.068 -0.5259 1.5219 0.6880 33011TIP3 OH264137 1.724 8.693 2.126 0.3569 -0.3370 0.3208 33011TIP3 H164138 1.810 8.672 2.090 -0.2794 0.7033 -1.9319 33011TIP3 H264139 1.739 8.772 2.178 0.6122 0.4178 -0.8683 33012TIP3 OH264140 9.604 11.332 13.030 -0.3697 0.8858 -0.0171 33012TIP3 H164141 9.692 11.297 13.043 -0.7885 0.3754 1.6324 33012TIP3 H264142 9.579 11.299 12.943 0.3871 -0.4922 0.2465 33013TIP3 OH264143 5.215 9.470 9.257 0.0753 -0.2480 0.7256 33013TIP3 H164144 5.178 9.383 9.241 0.1274 0.0061 -1.0467 33013TIP3 H264145 5.160 9.508 9.325 -0.7674 -1.1623 0.5727 33014TIP3 OH264146 5.463 0.162 11.472 -0.3420 -0.1467 0.7465 33014TIP3 H164147 5.456 0.067 11.481 1.7158 -0.2071 2.6748 33014TIP3 H264148 5.512 0.190 11.550 2.1527 2.0463 -1.3863 33015TIP3 OH264149 3.948 0.449 0.120 0.7447 -0.1101 -0.1509 33015TIP3 H164150 3.892 0.412 0.188 1.1347 0.1457 0.3067 33015TIP3 H264151 4.037 0.442 0.154 1.1975 -1.9938 -1.5338 33016TIP3 OH264152 4.039 1.758 9.779 0.9033 -0.2340 -0.2520 33016TIP3 H164153 3.981 1.740 9.853 4.0080 -3.8497 1.6874 33016TIP3 H264154 4.002 1.709 9.706 -0.4276 0.6253 -0.1758 33017TIP3 OH264155 3.101 10.049 0.188 0.3867 0.0474 0.5829 33017TIP3 H164156 3.117 10.005 0.271 1.5996 -0.0596 0.3262 33017TIP3 H264157 3.009 10.034 0.169 0.0365 0.3067 2.0312 33018TIP3 OH264158 1.985 7.617 9.232 -0.0367 -0.2116 0.0075 33018TIP3 H164159 1.893 7.597 9.218 0.1856 -1.3487 0.0479 33018TIP3 H264160 2.021 7.537 9.272 0.7703 0.5388 0.8227 33019TIP3 OH264161 3.625 2.972 0.662 0.9837 0.2775 -0.0441 33019TIP3 H164162 3.666 3.032 0.600 2.4148 -0.4381 0.1652 33019TIP3 H264163 3.677 2.981 0.742 0.0233 0.1591 0.6084 33020TIP3 OH264164 9.417 4.599 1.215 0.6387 -0.0924 0.2521 33020TIP3 H164165 9.393 4.613 1.123 -1.4550 0.2947 0.7862 33020TIP3 H264166 9.377 4.673 1.261 0.7031 -0.8713 1.6020 33021TIP3 OH264167 10.555 9.841 12.215 -0.8622 -0.0063 -0.3858 33021TIP3 H164168 10.533 9.748 12.210 -2.1327 0.3301 -1.6208 33021TIP3 H264169 10.473 9.886 12.195 -0.5968 1.4139 1.4286 33022TIP3 OH264170 7.257 10.666 13.132 0.2354 -0.5615 -0.6213 33022TIP3 H164171 7.202 10.741 13.156 -1.5109 -1.9665 0.0156 33022TIP3 H264172 7.295 10.690 13.047 1.1577 1.7381 0.3416 33023TIP3 OH264173 5.147 9.676 1.102 -0.1793 0.0528 0.5466 33023TIP3 H164174 5.168 9.653 1.011 1.2607 1.9097 0.3400 33023TIP3 H264175 5.215 9.633 1.153 0.5740 1.1233 0.4692 33024TIP3 OH264176 1.725 8.130 0.173 0.4529 -0.1695 -0.2295 33024TIP3 H164177 1.695 8.202 0.229 1.1700 -1.5904 2.1345 33024TIP3 H264178 1.658 8.062 0.183 0.2507 -0.2259 -1.7029 33025TIP3 OH264179 7.325 11.356 0.079 0.7280 -0.4380 0.1816 33025TIP3 H164180 7.271 11.418 0.128 0.4910 1.4734 -2.2609 33025TIP3 H264181 7.397 11.335 0.138 -1.7085 -1.7273 2.8943 33026TIP3 OH264182 3.502 0.439 5.164 -0.1388 -0.5426 -0.1186 33026TIP3 H164183 3.445 0.475 5.095 -1.9927 -1.8231 0.6812 33026TIP3 H264184 3.442 0.393 5.223 1.5155 -0.3021 1.8471 33027TIP3 OH264185 4.994 8.245 12.713 0.1671 -0.1881 -0.4962 33027TIP3 H164186 4.979 8.167 12.766 -1.0977 -0.7615 -1.6242 33027TIP3 H264187 5.085 8.238 12.684 0.5739 -0.3605 0.7808 33028TIP3 OH264188 2.017 5.386 0.423 -0.4282 -0.1790 -1.1873 33028TIP3 H164189 2.100 5.433 0.414 -0.1951 -0.4641 -0.6075 33028TIP3 H264190 2.000 5.386 0.517 -1.3722 0.3550 -1.3396 33029TIP3 OH264191 4.986 4.554 13.540 0.4471 0.0169 -0.7181 33029TIP3 H164192 5.001 4.460 13.531 1.1535 0.0588 -0.1192 33029TIP3 H264193 4.988 4.587 13.450 -3.1957 -0.9673 -1.3333 33030TIP3 OH264194 4.213 2.139 2.951 0.2415 0.2386 0.1199 33030TIP3 H164195 4.230 2.049 2.924 -1.4986 -0.0045 -0.3174 33030TIP3 H264196 4.120 2.139 2.975 0.3886 1.7590 0.7815 33031TIP3 OH264197 10.289 9.743 2.834 0.5104 -0.4240 -0.1738 33031TIP3 H164198 10.353 9.809 2.808 1.7654 -1.4987 0.0382 33031TIP3 H264199 10.330 9.660 2.808 -0.1067 -1.2500 1.3809 33032TIP3 OH264200 0.907 7.804 2.476 0.7372 -0.6631 -0.5166 33032TIP3 H164201 0.960 7.773 2.550 -2.5862 -0.8407 2.0038 33032TIP3 H264202 0.904 7.899 2.488 -1.9522 -0.8727 1.3570 33033TIP3 OH264203 9.435 6.590 9.791 -0.1897 -0.5750 1.3530 33033TIP3 H164204 9.351 6.548 9.771 -0.1790 -0.4573 1.0682 33033TIP3 H264205 9.414 6.682 9.801 0.1746 -0.2567 -0.4520 33034TIP3 OH264206 0.527 4.541 13.853 0.4391 -0.2508 -0.3642 33034TIP3 H164207 0.618 4.518 13.837 -0.0914 -2.6687 -0.3436 33034TIP3 H264208 0.531 4.614 13.915 2.3306 0.4655 -1.2438 33035TIP3 OH264209 9.772 1.018 9.593 0.2148 0.5468 -0.0036 33035TIP3 H164210 9.841 1.077 9.565 -0.5312 1.5762 0.2759 33035TIP3 H264211 9.758 1.039 9.686 -1.5628 1.5177 -0.4330 33036TIP3 OH264212 9.483 3.806 3.575 0.3452 0.0658 0.0491 33036TIP3 H164213 9.522 3.723 3.549 1.7438 0.1462 1.7444 33036TIP3 H264214 9.439 3.787 3.658 -1.3078 0.5252 -0.6782 33037TIP3 OH264215 1.767 1.825 0.678 -0.5308 -0.2217 0.2189 33037TIP3 H164216 1.819 1.797 0.603 0.3707 1.6996 0.0675 33037TIP3 H264217 1.808 1.781 0.753 0.3519 0.0378 -0.0913 33038TIP3 OH264218 10.531 3.705 12.062 0.2236 -0.1513 0.6846 33038TIP3 H164219 10.523 3.730 11.970 0.6437 -1.4572 0.2766 33038TIP3 H264220 10.617 3.664 12.068 -0.7244 -2.1993 1.1241 33039TIP3 OH264221 1.823 5.964 12.264 -0.3851 0.0078 0.1029 33039TIP3 H164222 1.799 6.011 12.185 -0.4102 0.5817 0.4491 33039TIP3 H264223 1.830 6.031 12.332 0.2945 -0.3897 0.4395 33040TIP3 OH264224 2.848 3.619 0.015 -0.0718 -0.0987 -0.1575 33040TIP3 H164225 2.757 3.619 0.045 -0.6709 0.3837 -1.8906 33040TIP3 H264226 2.899 3.624 0.096 -1.5470 -1.1212 0.8962 33041TIP3 OH264227 1.739 3.029 11.590 1.2947 -0.2657 0.3785 33041TIP3 H164228 1.694 3.022 11.674 0.0924 -0.1030 -0.2288 33041TIP3 H264229 1.776 2.941 11.576 -0.7058 -1.0985 -0.0908 33042TIP3 OH264230 9.684 0.735 5.491 0.0233 0.2690 -0.5078 33042TIP3 H164231 9.718 0.711 5.577 0.9008 2.8985 -0.0278 33042TIP3 H264232 9.593 0.704 5.491 1.0272 -2.9979 -0.1085 33043TIP3 OH264233 0.233 7.137 12.952 -0.1949 -0.2592 0.2301 33043TIP3 H164234 0.237 7.123 12.858 1.1605 1.7771 -0.0908 33043TIP3 H264235 0.164 7.079 12.983 -0.4494 -1.2031 -1.9565 33044TIP3 OH264236 7.591 9.717 3.656 1.1454 -0.0908 0.0760 33044TIP3 H164237 7.670 9.767 3.680 2.2834 -1.5245 -0.5548 33044TIP3 H264238 7.559 9.760 3.577 0.0612 1.7530 1.4225 33045TIP3 OH264239 11.150 2.342 12.330 0.2356 0.2836 -0.6752 33045TIP3 H164240 11.128 2.360 12.421 -0.0422 1.9661 -1.0416 33045TIP3 H264241 11.090 2.273 12.304 -0.3738 0.4989 0.1225 33046TIP3 OH264242 3.122 4.505 3.313 0.3195 -0.2625 0.1174 33046TIP3 H164243 3.100 4.585 3.264 0.2315 -1.7894 -2.5594 33046TIP3 H264244 3.218 4.505 3.315 0.3105 0.5063 1.2571 33047TIP3 OH264245 2.004 8.961 9.760 0.5091 0.0225 0.1419 33047TIP3 H164246 1.991 9.054 9.780 0.6128 -0.4398 2.6769 33047TIP3 H264247 1.920 8.920 9.783 0.4629 -0.5393 -0.9668 33048TIP3 OH264248 6.379 0.838 1.304 -0.6587 -0.2758 0.0905 33048TIP3 H164249 6.303 0.791 1.337 -0.9556 0.5143 0.5652 33048TIP3 H264250 6.454 0.782 1.325 -0.8846 -0.0301 1.6985 33049TIP3 OH264251 9.505 4.797 5.203 -0.1866 -0.8221 0.0197 33049TIP3 H164252 9.411 4.779 5.198 -0.3632 -0.1140 0.6171 33049TIP3 H264253 9.529 4.780 5.294 0.1392 -0.4549 0.0093 33050TIP3 OH264254 8.478 9.730 1.295 -0.3366 -0.0974 -0.6474 33050TIP3 H164255 8.465 9.808 1.348 -0.0105 -0.3141 -0.2422 33050TIP3 H264256 8.403 9.674 1.315 0.6504 -0.9096 0.9071 33051TIP3 OH264257 5.812 11.251 8.897 0.8401 -0.0744 0.0185 33051TIP3 H164258 5.787 11.311 8.827 3.1669 -0.5583 -1.3051 33051TIP3 H264259 5.758 11.278 8.972 1.1564 3.0952 -0.7730 33052TIP3 OH264260 4.517 1.189 13.834 -0.4210 -0.0768 0.8398 33052TIP3 H164261 4.559 1.176 13.749 -0.9642 -1.3065 0.7488 33052TIP3 H264262 4.565 1.262 13.873 1.0194 -0.6716 0.2388 33053TIP3 OH264263 0.050 10.751 2.391 -0.1798 0.0985 0.3017 33053TIP3 H164264 0.110 10.720 2.460 0.2250 3.0341 1.4164 33053TIP3 H264265 0.108 10.788 2.325 -0.6798 -0.2428 -0.3374 33054TIP3 OH264266 8.146 6.916 9.495 0.1072 -0.4707 0.1327 33054TIP3 H164267 8.207 6.986 9.476 -0.7386 -0.1879 -1.8112 33054TIP3 H264268 8.087 6.953 9.561 -0.3365 0.6874 -0.8700 33055TIP3 OH264269 3.737 0.101 10.405 -0.3267 -0.1430 0.3134 33055TIP3 H164270 3.660 0.123 10.354 -0.4093 1.2310 0.9820 33055TIP3 H264271 3.798 0.063 10.342 -0.8400 0.4784 -0.5721 33056TIP3 OH264272 3.256 1.864 11.202 0.7571 0.1116 -0.2170 33056TIP3 H164273 3.195 1.845 11.273 0.6620 -0.3754 -0.4249 33056TIP3 H264274 3.230 1.951 11.171 0.6497 0.2257 0.1844 33057TIP3 OH264275 5.502 7.482 2.006 -0.4028 0.0705 0.0446 33057TIP3 H164276 5.596 7.493 2.019 -0.4899 2.3121 -0.7055 33057TIP3 H264277 5.487 7.511 1.916 -2.1868 2.9851 1.1468 33058TIP3 OH264278 11.412 5.802 14.001 0.0954 0.0284 0.2611 33058TIP3 H164279 11.499 5.828 13.971 0.5530 -0.2750 1.2642 33058TIP3 H264280 11.426 5.719 14.046 -0.7061 0.0068 0.4859 33059TIP3 OH264281 11.104 2.020 11.151 0.4104 -0.0783 -0.2042 33059TIP3 H164282 11.136 2.080 11.218 1.5622 -2.1761 1.2230 33059TIP3 H264283 11.173 2.018 11.085 1.0382 -0.8628 0.4516 33060TIP3 OH264284 11.256 2.989 11.488 -0.9393 -0.3388 0.3127 33060TIP3 H164285 11.313 3.000 11.564 -3.6720 -0.4067 2.5305 33060TIP3 H264286 11.214 3.074 11.477 -0.1739 -0.1588 -1.5625 33061TIP3 OH264287 11.041 11.872 2.308 0.4335 -0.0340 -0.7478 33061TIP3 H164288 11.116 11.883 2.365 0.8517 -1.0166 -1.0782 33061TIP3 H264289 10.987 11.806 2.351 -2.2659 3.2788 1.4626 33062TIP3 OH264290 9.972 12.046 12.968 0.1440 0.0897 0.6035 33062TIP3 H164291 9.997 12.071 13.057 -0.0265 0.0646 0.6599 33062TIP3 H264292 9.920 11.966 12.979 1.5597 -0.8957 0.3465 33063TIP3 OH264293 3.856 4.516 9.750 0.3711 0.1580 -0.0666 33063TIP3 H164294 3.815 4.499 9.665 -0.6875 -2.0285 0.8107 33063TIP3 H264295 3.810 4.593 9.784 -0.1573 0.2155 -0.8725 33064TIP3 OH264296 12.019 5.357 1.652 -0.2142 -0.1784 0.0734 33064TIP3 H164297 12.012 5.301 1.730 0.9357 -0.3622 0.0587 33064TIP3 H264298 11.995 5.444 1.683 1.0242 -0.0888 0.8399 33065TIP3 OH264299 3.925 9.402 2.609 -0.7486 -0.7474 -0.5052 33065TIP3 H164300 4.005 9.391 2.557 -0.6655 0.6728 -0.7306 33065TIP3 H264301 3.953 9.388 2.699 -0.4058 -0.9790 -0.6445 33066TIP3 OH264302 5.296 6.692 13.490 0.2668 -0.3952 0.3903 33066TIP3 H164303 5.341 6.777 13.493 -2.2319 1.1912 -1.9018 33066TIP3 H264304 5.329 6.651 13.410 -0.5227 -0.3141 0.0141 33067TIP3 OH264305 8.396 11.206 14.025 -0.3862 -0.7328 -0.0147 33067TIP3 H164306 8.416 11.125 13.979 -0.6342 0.0332 -1.5180 33067TIP3 H264307 8.353 11.261 13.960 -0.5158 0.4856 1.0642 33068TIP3 OH264308 1.431 1.680 12.827 -0.0609 -0.1743 -0.3615 33068TIP3 H164309 1.473 1.675 12.913 1.1088 -2.1591 -0.9762 33068TIP3 H264310 1.337 1.673 12.846 0.0316 1.4467 0.8546 33069TIP3 OH264311 0.458 5.225 11.383 -0.0604 0.2524 0.1712 33069TIP3 H164312 0.499 5.213 11.297 -0.0521 -0.5762 0.2820 33069TIP3 H264313 0.520 5.278 11.433 -0.1837 0.9670 -0.4108 33070TIP3 OH264314 3.833 10.289 4.693 -0.6210 -0.0177 0.4448 33070TIP3 H164315 3.817 10.195 4.697 -1.3534 0.0107 -1.2011 33070TIP3 H264316 3.882 10.301 4.612 -1.3396 1.1315 0.1717 33071TIP3 OH264317 0.527 11.898 11.777 0.0807 -0.6020 0.0229 33071TIP3 H164318 0.433 11.918 11.780 0.7859 3.9390 -1.3646 33071TIP3 H264319 0.562 11.933 11.859 0.7609 -1.5059 0.1452 33072TIP3 OH264320 8.611 4.437 13.208 -0.2163 -0.4761 0.6398 33072TIP3 H164321 8.679 4.437 13.275 -0.4628 -0.1464 0.8923 33072TIP3 H264322 8.561 4.517 13.224 -0.6525 -0.7047 0.4479 33073TIP3 OH264323 4.716 3.115 12.532 0.5376 0.3310 -0.1332 33073TIP3 H164324 4.793 3.172 12.523 1.8459 -1.2780 0.3205 33073TIP3 H264325 4.715 3.063 12.452 0.9684 -0.8321 0.5825 33074TIP3 OH264326 9.980 2.577 10.975 -0.0688 -0.0243 -0.3271 33074TIP3 H164327 10.039 2.529 11.032 -2.2613 -0.9570 1.3311 33074TIP3 H264328 9.991 2.669 10.999 1.0221 -0.1323 -0.4019 33075TIP3 OH264329 7.161 12.057 0.883 0.6970 0.3317 -0.2602 33075TIP3 H164330 7.108 12.045 0.962 1.2834 1.6044 0.3539 33075TIP3 H264331 7.233 12.113 0.911 3.3526 -2.6479 -0.6710 33076TIP3 OH264332 9.191 7.832 3.708 0.0066 0.5095 0.6327 33076TIP3 H164333 9.145 7.815 3.790 -0.3382 -0.9622 0.1659 33076TIP3 H264334 9.255 7.761 3.701 -0.6110 0.0571 -0.8111 33077TIP3 OH264335 0.902 2.991 3.254 -0.3925 0.1070 0.3002 33077TIP3 H164336 0.852 2.980 3.335 -0.4160 1.5347 0.4934 33077TIP3 H264337 0.957 3.067 3.269 -0.3039 0.3185 -0.9851 33078TIP3 OH264338 0.420 4.475 0.230 -0.1425 -0.2082 0.2902 33078TIP3 H164339 0.481 4.448 0.162 0.3476 0.3631 0.4922 33078TIP3 H264340 0.335 4.478 0.186 0.1376 -0.0346 -0.2468 33079TIP3 OH264341 8.938 4.258 0.585 0.3534 0.5573 -0.0100 33079TIP3 H164342 8.853 4.301 0.573 -0.9033 -1.6907 0.3282 33079TIP3 H264343 8.954 4.215 0.501 1.2685 1.1227 -0.1313 33080TIP3 OH264344 0.866 5.549 13.451 0.1247 -0.2249 -0.5021 33080TIP3 H164345 0.919 5.626 13.471 0.5671 -0.3839 -1.0158 33080TIP3 H264346 0.848 5.509 13.536 0.1942 0.2485 -0.2607 33081TIP3 OH264347 5.828 1.039 5.880 -0.6116 0.1750 0.2200 33081TIP3 H164348 5.834 0.975 5.951 -1.8832 -0.2709 -0.0513 33081TIP3 H264349 5.778 0.995 5.811 -1.3926 1.4012 -0.0312 33082TIP3 OH264350 2.490 11.494 13.159 -0.0338 0.2424 -0.2995 33082TIP3 H164351 2.449 11.528 13.238 1.2339 2.1015 -0.3797 33082TIP3 H264352 2.434 11.526 13.088 -0.8720 -0.9748 -0.2070 33083TIP3 OH264353 8.272 9.867 12.003 1.1323 -0.2435 0.1043 33083TIP3 H164354 8.367 9.879 12.006 1.1714 0.6974 5.7505 33083TIP3 H264355 8.236 9.955 12.015 -0.3200 -0.8873 0.8025 33084TIP3 OH264356 4.562 10.865 2.268 -0.7522 0.1420 0.0395 33084TIP3 H164357 4.581 10.835 2.357 1.5486 -0.4432 -0.5681 33084TIP3 H264358 4.558 10.784 2.216 0.1811 0.5831 -0.7417 33085TIP3 OH264359 9.910 11.471 9.648 0.0920 -0.0929 -0.0174 33085TIP3 H164360 9.881 11.417 9.721 -0.2929 -0.6676 -0.5904 33085TIP3 H264361 9.985 11.424 9.611 -0.3296 -0.3115 -0.6022 33086TIP3 OH264362 7.020 4.635 4.639 0.1607 -0.2428 0.1051 33086TIP3 H164363 6.931 4.617 4.669 1.3576 -0.8916 3.8968 33086TIP3 H264364 7.050 4.553 4.600 -0.3508 -0.5965 0.4417 33087TIP3 OH264365 8.385 1.263 10.237 -0.5547 0.3430 -0.3412 33087TIP3 H164366 8.381 1.216 10.320 0.7484 -1.8400 -1.3924 33087TIP3 H264367 8.334 1.208 10.177 2.0792 -0.5698 -1.9215 33088TIP3 OH264368 3.477 12.039 4.001 0.6137 -0.4222 0.5513 33088TIP3 H164369 3.560 12.016 4.044 -0.3574 -1.9296 1.7408 33088TIP3 H264370 3.472 11.979 3.926 1.0141 0.3199 -0.0846 33089TIP3 OH264371 0.415 0.405 12.651 0.0349 0.1210 -0.4377 33089TIP3 H164372 0.401 0.362 12.566 -0.0400 -0.2103 -0.2602 33089TIP3 H264373 0.395 0.337 12.715 0.9494 0.1033 -0.1604 33090TIP3 OH264374 1.584 4.140 1.598 -0.3835 -0.2454 0.0208 33090TIP3 H164375 1.536 4.113 1.676 -0.3992 -1.9256 -0.5202 33090TIP3 H264376 1.676 4.127 1.621 -0.1986 1.8962 0.6700 33091TIP3 OH264377 6.882 5.288 11.972 -0.1786 -0.1540 0.1709 33091TIP3 H164378 6.849 5.368 11.932 -0.6689 -0.9119 -0.9907 33091TIP3 H264379 6.978 5.296 11.968 -0.2042 0.8218 1.0329 33092TIP3 OH264380 10.800 10.012 4.077 -0.6457 -0.0712 -0.1210 33092TIP3 H164381 10.729 9.959 4.041 -0.8050 0.8232 -1.1737 33092TIP3 H264382 10.794 10.095 4.030 -0.0775 0.7014 1.1332 33093TIP3 OH264383 2.596 3.485 11.168 -0.2159 0.7762 -0.5065 33093TIP3 H164384 2.590 3.412 11.107 -0.0189 1.9134 -1.9728 33093TIP3 H264385 2.688 3.487 11.194 0.0235 1.1113 -1.3182 33094TIP3 OH264386 5.156 1.862 2.402 0.3056 0.0321 0.4694 33094TIP3 H164387 5.231 1.806 2.419 2.1188 0.8979 -3.4958 33094TIP3 H264388 5.176 1.944 2.447 0.3154 -0.6205 1.7030 33095TIP3 OH264389 3.941 6.396 13.104 -0.2975 -0.0028 0.2968 33095TIP3 H164390 3.921 6.488 13.122 2.9590 0.7910 0.4632 33095TIP3 H264391 4.018 6.399 13.048 -0.6964 -2.6666 -0.5024 33096TIP3 OH264392 10.062 7.304 11.733 -0.8519 -0.2547 -0.0118 33096TIP3 H164393 10.068 7.376 11.669 -1.1492 0.1918 0.4522 33096TIP3 H264394 10.136 7.247 11.712 -1.4369 -0.5870 -1.3187 33097TIP3 OH264395 6.536 8.829 4.081 0.4500 0.5515 -0.0646 33097TIP3 H164396 6.445 8.837 4.109 0.4116 0.1916 -0.0781 33097TIP3 H264397 6.548 8.900 4.018 -0.2263 -0.2235 -1.1026 33098TIP3 OH264398 10.371 10.963 1.999 -0.3100 -0.1704 -0.2006 33098TIP3 H164399 10.443 10.923 2.048 -1.6557 -4.5234 -1.3273 33098TIP3 H264400 10.413 10.998 1.920 0.8169 -1.1577 -0.0781 33099TIP3 OH264401 3.439 6.816 10.256 -0.1632 0.1353 0.2364 33099TIP3 H164402 3.527 6.788 10.283 -0.0379 -0.0105 -0.3161 33099TIP3 H264403 3.387 6.811 10.336 0.3361 0.2337 0.5689 33100TIP3 OH264404 11.542 5.999 10.178 0.4232 0.3965 0.3360 33100TIP3 H164405 11.620 6.042 10.145 1.3712 -0.8955 0.7988 33100TIP3 H264406 11.489 5.980 10.100 1.2375 0.0198 -0.1286 33101TIP3 OH264407 3.221 5.773 5.960 -0.2623 0.0226 0.3220 33101TIP3 H164408 3.227 5.869 5.957 -0.9628 0.0575 0.0247 33101TIP3 H264409 3.234 5.746 5.869 -0.1018 -0.1634 0.4005 33102TIP3 OH264410 2.293 8.296 2.407 -0.4254 0.3823 0.3523 33102TIP3 H164411 2.387 8.283 2.394 -0.5764 -0.0440 -0.3216 33102TIP3 H264412 2.257 8.208 2.412 -0.8046 0.5469 0.5189 33103TIP3 OH264413 0.217 1.702 9.712 -0.0782 0.3068 0.2073 33103TIP3 H164414 0.180 1.615 9.695 0.7998 0.2982 -1.8537 33103TIP3 H264415 0.141 1.756 9.734 -1.1536 -0.1144 -2.2110 33104TIP3 OH264416 8.468 8.376 3.429 -0.1275 -0.0582 -0.0324 33104TIP3 H164417 8.513 8.408 3.350 1.7659 0.5233 1.2123 33104TIP3 H264418 8.376 8.392 3.412 0.3623 1.5696 -1.4768 33105TIP3 OH264419 9.481 1.385 11.064 0.4336 0.7846 0.2558 33105TIP3 H164420 9.484 1.480 11.073 -1.6819 0.8619 0.6604 33105TIP3 H264421 9.560 1.363 11.016 -0.1396 3.0025 -1.8779 33106TIP3 OH264422 10.585 8.736 1.039 -0.1047 -0.0796 -0.3954 33106TIP3 H164423 10.668 8.784 1.047 -0.0225 -0.1771 -0.6595 33106TIP3 H264424 10.530 8.794 0.986 -0.4028 0.2391 0.2423 33107TIP3 OH264425 4.806 7.869 10.049 0.4206 -0.5752 -0.4112 33107TIP3 H164426 4.777 7.930 10.117 -1.1066 -2.7528 1.0547 33107TIP3 H264427 4.729 7.816 10.030 1.5398 -1.7494 -1.9267 33108TIP3 OH264428 9.030 2.963 14.045 -0.3110 -0.1405 -0.4637 33108TIP3 H164429 9.040 2.893 14.110 2.0484 -1.1281 -1.7888 33108TIP3 H264430 8.983 2.921 13.973 -0.4114 0.1416 -0.5608 33109TIP3 OH264431 1.125 9.876 0.398 -0.2725 -0.2310 -0.3652 33109TIP3 H164432 1.136 9.971 0.406 -0.7298 -0.2282 0.3005 33109TIP3 H264433 1.089 9.864 0.311 -3.3039 0.5089 0.6644 33110TIP3 OH264434 11.705 9.331 3.246 0.6017 0.2620 0.2117 33110TIP3 H164435 11.736 9.296 3.330 -0.5100 3.3938 2.0901 33110TIP3 H264436 11.783 9.330 3.190 1.6654 -0.8467 1.6138 33111TIP3 OH264437 3.987 3.607 0.225 -0.2016 -0.6590 -0.4601 33111TIP3 H164438 3.908 3.568 0.185 0.3354 -1.4379 -0.7951 33111TIP3 H264439 3.953 3.673 0.286 -1.1931 -2.1100 0.6399 33112TIP3 OH264440 8.112 8.914 10.023 -0.6111 0.5289 -0.7640 33112TIP3 H164441 8.107 9.006 10.049 -1.4788 0.2526 0.1287 33112TIP3 H264442 8.034 8.874 10.062 1.1370 -1.1608 1.1914 33113TIP3 OH264443 5.410 6.622 9.502 0.1557 0.0651 0.7458 33113TIP3 H164444 5.360 6.674 9.565 0.9836 2.5437 -0.5261 33113TIP3 H264445 5.348 6.601 9.433 0.5944 2.6070 -0.5263 33114TIP3 OH264446 10.418 7.215 11.307 0.3193 0.2974 -0.7979 33114TIP3 H164447 10.381 7.134 11.340 1.8391 0.3131 1.1229 33114TIP3 H264448 10.495 7.189 11.257 0.4203 0.5286 -0.7655 33115TIP3 OH264449 5.298 4.462 10.269 -1.3582 0.2102 -0.2014 33115TIP3 H164450 5.331 4.388 10.319 -1.6032 1.0835 1.3241 33115TIP3 H264451 5.329 4.448 10.180 2.9220 0.7974 0.9918 33116TIP3 OH264452 7.099 5.351 1.713 -0.0755 -0.0637 0.1406 33116TIP3 H164453 7.101 5.443 1.687 1.0599 -0.9122 -3.2696 33116TIP3 H264454 7.036 5.349 1.785 -0.3979 3.3083 0.1388 33117TIP3 OH264455 2.008 9.217 10.417 0.1256 -0.3976 0.1516 33117TIP3 H164456 1.930 9.186 10.371 0.2252 -0.8934 0.3134 33117TIP3 H264457 1.998 9.313 10.419 -0.8075 -0.4939 0.7548 33118TIP3 OH264458 5.125 4.429 1.539 0.2256 -0.0676 0.2928 33118TIP3 H164459 5.111 4.468 1.625 0.4685 0.2360 0.1955 33118TIP3 H264460 5.200 4.370 1.551 -0.3630 -0.7797 0.5247 33119TIP3 OH264461 5.491 7.155 3.576 -0.4149 0.2701 -0.5024 33119TIP3 H164462 5.469 7.184 3.488 -1.3464 -0.8843 -0.6665 33119TIP3 H264463 5.410 7.165 3.626 -0.3867 -0.7067 -0.2307 33120TIP3 OH264464 8.078 8.565 4.137 0.4707 -0.3044 -0.1304 33120TIP3 H164465 8.135 8.488 4.135 0.4066 -0.4302 1.3416 33120TIP3 H264466 8.052 8.573 4.229 -1.7503 -0.1390 -0.7144 33121TIP3 OH264467 10.697 5.013 1.949 0.0778 -0.1331 -0.1341 33121TIP3 H164468 10.617 5.026 1.999 1.1549 0.9692 1.4404 33121TIP3 H264469 10.669 4.978 1.865 -2.1334 1.2500 -0.0384 33122TIP3 OH264470 9.880 4.632 3.096 -0.0015 -0.0641 -0.1382 33122TIP3 H164471 9.919 4.705 3.047 -1.5986 -0.7804 -2.7148 33122TIP3 H264472 9.941 4.559 3.083 0.8054 0.3694 1.0920 33123TIP3 OH264473 10.004 8.707 5.063 -0.3028 0.1434 -0.4529 33123TIP3 H164474 9.991 8.801 5.072 2.2562 0.8028 -2.4716 33123TIP3 H264475 10.031 8.678 5.150 -0.1946 1.4473 -0.0230 33124TIP3 OH264476 11.343 7.833 1.254 0.3400 -1.0137 -0.3610 33124TIP3 H164477 11.336 7.898 1.183 -0.3109 -0.6023 0.0661 33124TIP3 H264478 11.403 7.767 1.220 0.5017 -0.5198 -1.0673 33125TIP3 OH264479 11.579 5.662 3.227 0.0570 -0.2010 0.1457 33125TIP3 H164480 11.504 5.721 3.235 -0.2569 -0.7501 1.4786 33125TIP3 H264481 11.649 5.717 3.191 -1.1474 0.1430 -1.8147 33126TIP3 OH264482 4.937 12.119 9.502 0.4388 -0.2883 -0.2059 33126TIP3 H164483 4.950 12.066 9.423 1.3648 0.5892 -0.6729 33126TIP3 H264484 4.845 12.143 9.499 0.4413 -0.3312 -0.9892 33127TIP3 OH264485 6.763 8.270 4.241 0.0259 0.4847 -0.1606 33127TIP3 H164486 6.823 8.196 4.234 0.0910 0.1878 2.5697 33127TIP3 H264487 6.806 8.340 4.191 0.3374 -1.0216 -2.1229 33128TIP3 OH264488 12.067 0.273 13.150 -0.2201 0.0553 -0.2560 33128TIP3 H164489 12.156 0.308 13.156 -0.0581 -0.0627 -1.5183 33128TIP3 H264490 12.079 0.182 13.124 -0.7019 0.0420 -0.4387 33129TIP3 OH264491 5.590 7.629 10.813 0.1286 -0.3060 0.4051 33129TIP3 H164492 5.613 7.542 10.780 -1.8821 -1.3196 1.4496 33129TIP3 H264493 5.583 7.618 10.908 0.8688 1.2778 0.6805 33130TIP3 OH264494 11.877 7.294 12.303 -0.2944 -0.4871 -0.8160 33130TIP3 H164495 11.824 7.373 12.296 -1.3237 -0.7590 2.4115 33130TIP3 H264496 11.959 7.315 12.257 0.0802 3.0531 1.1294 33131TIP3 OH264497 1.501 1.664 10.923 0.6900 0.7320 -0.1569 33131TIP3 H164498 1.502 1.758 10.942 0.4651 0.4630 1.2904 33131TIP3 H264499 1.450 1.656 10.842 2.9336 2.0774 -1.8450 33132TIP3 OH264500 0.554 11.954 10.525 -0.3264 -0.2639 0.1256 33132TIP3 H164501 0.613 11.962 10.451 -1.0257 -1.1052 -0.5458 33132TIP3 H264502 0.482 12.013 10.505 0.5614 1.2691 1.2589 33133TIP3 OH264503 11.298 7.530 2.675 -0.2287 -0.1431 -0.8588 33133TIP3 H164504 11.274 7.485 2.755 1.2515 -0.2198 -0.4245 33133TIP3 H264505 11.243 7.491 2.607 -1.5558 -0.0176 0.1155 33134TIP3 OH264506 4.922 6.868 11.639 -0.2093 -0.2656 -0.2673 33134TIP3 H164507 4.954 6.958 11.650 -0.1433 -0.1569 -1.2278 33134TIP3 H264508 4.827 6.876 11.642 -0.2006 -0.1826 -0.2087 33135TIP3 OH264509 9.858 9.028 14.191 0.2415 0.9045 0.1755 33135TIP3 H164510 9.934 9.070 14.231 0.8341 -0.8078 0.9611 33135TIP3 H264511 9.882 8.935 14.187 -1.3823 0.4889 -0.5800 33136TIP3 OH264512 6.150 3.215 0.083 -0.3622 0.4275 -0.6043 33136TIP3 H164513 6.202 3.235 0.006 1.7416 -1.2114 0.2811 33136TIP3 H264514 6.150 3.295 0.135 0.2032 0.8426 -1.2380 33137TIP3 OH264515 1.404 10.419 3.684 0.5285 -0.3403 -0.0064 33137TIP3 H164516 1.323 10.425 3.634 1.1550 -0.9238 -1.1238 33137TIP3 H264517 1.449 10.342 3.649 0.3346 -1.6616 2.4608 33138TIP3 OH264518 5.296 1.538 0.760 0.9791 -0.1696 -0.4474 33138TIP3 H164519 5.274 1.527 0.668 2.4618 0.0126 -0.8560 33138TIP3 H264520 5.255 1.620 0.785 1.5180 0.3669 -1.2778 33139TIP3 OH264521 2.345 8.850 4.368 0.5552 -0.3152 0.2690 33139TIP3 H164522 2.415 8.876 4.308 -0.6860 0.5874 -0.8696 33139TIP3 H264523 2.294 8.787 4.318 1.7742 -2.7317 1.9114 33140TIP3 OH264524 7.483 1.503 4.409 -0.7212 -0.2078 0.0888 33140TIP3 H164525 7.451 1.503 4.499 -2.8596 2.3621 -0.5305 33140TIP3 H264526 7.479 1.595 4.382 1.8822 -0.5741 -1.9944 33141TIP3 OH264527 4.755 9.473 3.246 0.1366 -0.4424 0.8336 33141TIP3 H164528 4.825 9.537 3.257 -0.1233 -0.2851 1.7220 33141TIP3 H264529 4.715 9.495 3.162 0.4089 0.2135 0.8681 33142TIP3 OH264530 2.261 5.587 9.847 -0.6430 -0.3287 -0.2436 33142TIP3 H164531 2.354 5.594 9.827 -0.6823 0.4262 -0.1869 33142TIP3 H264532 2.257 5.585 9.942 -0.6923 -0.1911 -0.2424 33143TIP3 OH264533 8.015 0.344 0.075 -0.4604 0.0736 -0.1706 33143TIP3 H164534 7.927 0.373 0.052 -0.5780 0.1352 0.3639 33143TIP3 H264535 8.061 0.340 14.224 -0.9295 0.1763 -0.4353 33144TIP3 OH264536 4.800 4.369 12.375 0.1843 0.1365 -0.3202 33144TIP3 H164537 4.715 4.407 12.351 0.1659 0.8165 0.7480 33144TIP3 H264538 4.778 4.280 12.404 0.0746 -0.3065 -1.6810 33145TIP3 OH264539 5.388 1.063 10.263 -0.2872 0.1848 -0.1025 33145TIP3 H164540 5.403 1.054 10.357 -1.7592 -1.4647 0.0267 33145TIP3 H264541 5.356 1.152 10.252 -0.6058 0.2306 1.0527 33146TIP3 OH264542 3.908 9.454 2.172 -0.2840 -0.3138 -0.0752 33146TIP3 H164543 3.921 9.536 2.124 1.2057 -0.8692 -0.7046 33146TIP3 H264544 3.992 9.439 2.216 -0.6452 -1.3407 0.2911 33147TIP3 OH264545 6.139 2.190 10.577 0.5310 -0.6801 0.3067 33147TIP3 H164546 6.048 2.160 10.575 0.2848 0.0402 -1.4819 33147TIP3 H264547 6.160 2.208 10.485 1.9192 0.8355 0.8808 33148TIP3 OH264548 6.226 2.324 1.223 0.3827 0.4444 0.3364 33148TIP3 H164549 6.170 2.248 1.211 1.1832 -1.0268 4.4611 33148TIP3 H264550 6.166 2.399 1.216 -0.9259 -0.6752 -1.1359 33149TIP3 OH264551 7.012 10.911 4.995 -0.5305 0.2227 -0.5498 33149TIP3 H164552 6.940 10.924 5.057 -0.7606 1.6846 -1.0918 33149TIP3 H264553 7.063 10.992 5.000 1.0881 -0.7763 -0.1953 33150TIP3 OH264554 9.997 0.149 13.863 0.0564 0.1060 1.1410 33150TIP3 H164555 10.086 0.176 13.887 0.6255 -0.6683 -0.0415 33150TIP3 H264556 9.965 0.220 13.808 1.6527 -1.5269 -2.1951 33151TIP3 OH264557 2.853 10.808 3.926 0.2115 -0.0697 0.0086 33151TIP3 H164558 2.928 10.823 3.868 -1.1768 1.6220 -1.4553 33151TIP3 H264559 2.777 10.816 3.870 -1.1251 -0.9981 1.6054 33152TIP3 OH264560 0.267 10.352 10.034 0.2623 0.4832 0.8195 33152TIP3 H164561 0.363 10.353 10.040 0.3545 0.5137 -0.3941 33152TIP3 H264562 0.238 10.304 10.111 1.0698 3.4939 3.2111 33153TIP3 OH264563 10.654 8.432 4.604 0.0656 -1.0083 0.6670 33153TIP3 H164564 10.605 8.510 4.632 0.7221 -0.7367 1.0960 33153TIP3 H264565 10.625 8.417 4.514 1.1680 0.7815 -0.0500 33154TIP3 OH264566 10.005 11.782 11.918 -0.3794 0.0184 0.4143 33154TIP3 H164567 10.022 11.752 11.829 -2.6818 -0.9205 0.2422 33154TIP3 H264568 10.056 11.722 11.973 1.1959 0.7109 -0.2179 33155TIP3 OH264569 8.347 0.412 10.941 -0.6209 -0.1135 -0.6139 33155TIP3 H164570 8.396 0.493 10.957 -0.6289 -0.2110 -0.0834 33155TIP3 H264571 8.400 0.343 10.981 -0.9667 -0.2776 -0.4390 33156TIP3 OH264572 11.226 12.227 9.392 0.2155 -0.5233 -0.2645 33156TIP3 H164573 11.136 12.215 9.424 -0.0305 0.5164 -0.5506 33156TIP3 H264574 11.276 12.158 9.437 -0.5080 -0.3881 0.7876 33157TIP3 OH264575 9.853 10.570 13.778 -0.4980 -0.0211 -0.2910 33157TIP3 H164576 9.873 10.478 13.765 -1.5559 -0.2012 -0.6626 33157TIP3 H264577 9.786 10.571 13.846 0.4815 0.5673 0.7074 33158TIP3 OH264578 10.947 0.737 2.130 -0.4809 -0.0573 0.0948 33158TIP3 H164579 10.855 0.717 2.113 -0.9211 1.9908 -0.2386 33158TIP3 H264580 10.977 0.781 2.050 0.5711 -0.0322 0.4865 33159TIP3 OH264581 5.522 4.420 1.084 -0.4294 0.1426 -0.3003 33159TIP3 H164582 5.617 4.406 1.077 -0.6896 -2.0506 -0.3069 33159TIP3 H264583 5.509 4.511 1.059 1.7465 0.6934 0.3908 33160TIP3 OH264584 0.926 9.918 1.981 -0.5290 -0.2621 0.3701 33160TIP3 H164585 0.888 9.940 2.066 -1.0120 -1.0839 0.3808 33160TIP3 H264586 0.904 9.992 1.924 2.4147 1.8104 1.6670 33161TIP3 OH264587 5.670 2.806 12.633 -0.0702 -0.0484 -0.2226 33161TIP3 H164588 5.660 2.856 12.713 1.3456 -0.1145 0.0274 33161TIP3 H264589 5.646 2.716 12.658 -0.4471 0.0844 -0.0995 33162TIP3 OH264590 4.226 11.519 1.583 0.5438 0.0260 -0.2766 33162TIP3 H164591 4.259 11.439 1.543 -0.0193 -0.2277 -0.2551 33162TIP3 H264592 4.132 11.504 1.591 0.5061 0.4873 0.1971 33163TIP3 OH264593 7.810 9.675 4.839 -0.2235 -0.1597 -0.3224 33163TIP3 H164594 7.735 9.656 4.896 -1.8230 0.5725 -2.0683 33163TIP3 H264595 7.819 9.770 4.843 1.0548 -0.2830 0.3288 33164TIP3 OH264596 8.502 0.655 5.029 0.0013 -0.7865 0.3294 33164TIP3 H164597 8.572 0.696 5.080 -0.5265 -0.1332 0.5430 33164TIP3 H264598 8.507 0.562 5.052 0.6067 -0.6995 0.5675 33165TIP3 OH264599 1.646 8.076 13.659 1.1016 0.1323 -0.1165 33165TIP3 H164600 1.675 8.053 13.748 0.1723 -0.7566 -0.0147 33165TIP3 H264601 1.592 8.154 13.671 0.7265 -0.1645 0.1526 33166TIP3 OH264602 0.948 4.421 3.004 -0.5297 0.2936 0.0340 33166TIP3 H164603 0.858 4.445 3.029 -1.1725 -2.1085 0.2559 33166TIP3 H264604 0.965 4.340 3.052 1.6752 0.5413 -0.2550 33167TIP3 OH264605 9.393 11.749 13.392 -0.3201 0.2619 -0.1887 33167TIP3 H164606 9.387 11.655 13.408 -1.5700 0.4281 0.3928 33167TIP3 H264607 9.466 11.778 13.448 0.5891 -0.4606 -0.9588 33168TIP3 OH264608 10.799 7.896 1.146 0.3912 -0.5228 -0.2158 33168TIP3 H164609 10.802 7.963 1.213 -0.7646 -1.2992 0.6590 33168TIP3 H264610 10.890 7.884 1.118 0.7553 0.5032 0.4977 33169TIP3 OH264611 3.927 8.274 1.015 -0.1358 0.2703 -0.2394 33169TIP3 H164612 3.933 8.359 1.057 -0.2899 0.0021 0.3422 33169TIP3 H264613 3.997 8.273 0.950 1.3903 -0.0543 1.3713 33170TIP3 OH264614 4.775 6.698 1.196 0.2483 -0.4286 -0.1563 33170TIP3 H164615 4.818 6.667 1.275 -1.8053 3.6907 2.9298 33170TIP3 H264616 4.699 6.640 1.186 -0.5159 0.0914 2.1013 33171TIP3 OH264617 1.765 7.524 2.188 -0.0184 0.2680 -0.6631 33171TIP3 H164618 1.708 7.482 2.251 1.2826 0.8325 0.9643 33171TIP3 H264619 1.711 7.536 2.110 -1.2695 -1.6706 -0.1552 33172TIP3 OH264620 1.416 1.979 10.561 0.1342 0.3095 -0.2470 33172TIP3 H164621 1.374 2.061 10.534 -1.4649 -0.4540 -0.1902 33172TIP3 H264622 1.470 1.954 10.487 -1.4289 0.0754 -1.3526 33173TIP3 OH264623 4.571 5.120 12.103 0.1309 0.0536 0.2973 33173TIP3 H164624 4.567 5.025 12.099 -3.6027 0.0705 0.2918 33173TIP3 H264625 4.580 5.140 12.196 1.6994 -0.2719 0.2298 33174TIP3 OH264626 8.502 4.810 0.657 -0.4363 0.6413 0.7542 33174TIP3 H164627 8.589 4.843 0.678 -0.8076 2.8011 -0.8611 33174TIP3 H264628 8.456 4.884 0.617 -3.5840 0.0776 2.9365 33175TIP3 OH264629 5.696 2.145 10.427 0.2764 0.4296 0.5921 33175TIP3 H164630 5.761 2.146 10.498 0.6405 0.6794 0.2661 33175TIP3 H264631 5.748 2.134 10.347 0.0998 2.2367 0.1699 33176TIP3 OH264632 3.877 4.302 12.831 0.4129 -0.0477 0.4564 33176TIP3 H164633 3.868 4.245 12.908 0.7197 1.2481 1.4912 33176TIP3 H264634 3.789 4.303 12.791 0.8085 -2.6237 -0.6486 33177TIP3 OH264635 7.247 10.809 12.284 -0.4030 0.0185 0.1776 33177TIP3 H164636 7.289 10.862 12.217 0.8460 0.8888 1.5889 33177TIP3 H264637 7.156 10.840 12.286 0.6385 3.3707 2.0724 33178TIP3 OH264638 3.840 1.344 10.243 0.0296 0.3444 -0.1006 33178TIP3 H164639 3.847 1.431 10.281 1.7278 -0.1121 0.7373 33178TIP3 H264640 3.895 1.347 10.165 -1.6038 0.6027 -1.2860 33179TIP3 OH264641 10.548 11.250 13.677 -0.3620 -0.1722 0.1402 33179TIP3 H164642 10.601 11.223 13.602 -1.4687 -2.4150 0.0886 33179TIP3 H264643 10.470 11.290 13.638 0.1876 1.0062 0.1877 33180TIP3 OH264644 6.736 9.056 9.231 -0.4211 -0.2442 0.5596 33180TIP3 H164645 6.831 9.054 9.248 0.0783 2.4748 -1.3828 33180TIP3 H264646 6.704 9.130 9.283 -0.7524 1.2211 -1.6128 33181TIP3 OH264647 5.767 10.362 9.686 0.4218 -0.3467 0.4128 33181TIP3 H164648 5.712 10.434 9.717 0.6705 -0.3128 0.7813 33181TIP3 H264649 5.710 10.312 9.627 0.0524 -0.2099 0.6521 33182TIP3 OH264650 7.047 9.827 11.677 0.1718 0.3979 0.2689 33182TIP3 H164651 6.991 9.756 11.647 0.3765 0.7422 -0.9494 33182TIP3 H264652 6.989 9.903 11.681 0.8074 1.1098 -2.4331 33183TIP3 OH264653 5.015 6.014 13.045 -0.1346 -0.1183 -0.5590 33183TIP3 H164654 5.072 6.074 12.996 0.1667 1.3920 1.5241 33183TIP3 H264655 5.075 5.950 13.083 0.4493 1.9700 2.3503 33184TIP3 OH264656 10.180 8.583 10.437 -0.2364 -0.0451 0.2861 33184TIP3 H164657 10.171 8.497 10.397 1.4189 -0.2367 0.2614 33184TIP3 H264658 10.146 8.644 10.372 0.9980 -0.4798 -0.8134 33185TIP3 OH264659 10.477 7.934 2.888 -0.0849 -0.4318 0.5422 33185TIP3 H164660 10.572 7.942 2.880 -0.0841 -1.1056 -0.3038 33185TIP3 H264661 10.463 7.846 2.923 -0.4091 -0.5169 0.2028 33186TIP3 OH264662 5.083 2.732 12.603 0.0071 -0.2230 0.3125 33186TIP3 H164663 5.005 2.784 12.625 -0.3878 -0.7237 0.1241 33186TIP3 H264664 5.154 2.796 12.598 0.0449 -0.0030 2.5688 33187TIP3 OH264665 1.592 4.409 4.372 0.0835 -0.0030 0.0951 33187TIP3 H164666 1.597 4.361 4.455 -1.4512 -1.0362 -0.3535 33187TIP3 H264667 1.683 4.416 4.342 0.6074 -0.0260 1.6221 33188TIP3 OH264668 2.622 5.476 0.965 0.0982 -0.1628 -0.5534 33188TIP3 H164669 2.690 5.432 0.914 1.1981 -1.4050 1.7919 33188TIP3 H264670 2.666 5.553 1.002 0.1207 -0.6787 0.5418 33189TIP3 OH264671 3.773 7.445 1.325 -0.2460 -0.0556 0.4168 33189TIP3 H164672 3.853 7.394 1.309 1.1113 2.0691 -0.1212 33189TIP3 H264673 3.704 7.396 1.281 0.5951 -2.3273 1.4793 33190TIP3 OH264674 7.728 8.386 2.786 -0.0909 0.2592 -0.0695 33190TIP3 H164675 7.738 8.292 2.774 1.7355 0.4763 -0.5587 33190TIP3 H264676 7.810 8.423 2.751 0.1446 1.8662 2.0234 33191TIP3 OH264677 1.662 7.489 10.446 0.6063 -0.2396 0.8007 33191TIP3 H164678 1.756 7.491 10.431 0.4348 0.5049 -0.2877 33191TIP3 H264679 1.648 7.545 10.522 1.0181 -0.1322 0.7985 33192TIP3 OH264680 9.209 6.153 13.690 -0.1181 0.4958 -0.1638 33192TIP3 H164681 9.147 6.215 13.652 -0.5914 0.4606 0.5358 33192TIP3 H264682 9.158 6.103 13.753 0.3759 -0.2862 -0.3737 33193TIP3 OH264683 11.390 7.429 13.518 -1.2069 -0.0372 0.2487 33193TIP3 H164684 11.363 7.472 13.599 -0.2556 3.1084 -0.9322 33193TIP3 H264685 11.486 7.433 13.519 -0.9857 -3.1706 0.4871 33194TIP3 OH264686 7.252 8.129 11.420 0.5542 0.4468 -0.6104 33194TIP3 H164687 7.242 8.193 11.350 0.7548 0.2348 -0.8317 33194TIP3 H264688 7.325 8.161 11.473 0.9115 0.1968 -0.9463 33195TIP3 OH264689 3.667 4.287 13.063 -0.1161 -0.3845 -0.2745 33195TIP3 H164690 3.703 4.199 13.071 1.0703 0.0814 -0.2038 33195TIP3 H264691 3.612 4.298 13.140 0.8995 -0.5603 0.5080 33196TIP3 OH264692 10.987 3.151 4.127 1.1134 -0.8945 -0.4577 33196TIP3 H164693 10.977 3.187 4.038 2.4937 0.1997 -0.2173 33196TIP3 H264694 11.011 3.227 4.180 0.4867 -1.5742 0.8323 33197TIP3 OH264695 10.836 6.891 0.016 -0.4272 0.2892 -0.6461 33197TIP3 H164696 10.901 6.888 0.086 0.6493 2.7507 -1.4363 33197TIP3 H264697 10.879 6.852 14.173 -0.4706 0.4214 -0.7400 33198TIP3 OH264698 10.539 10.169 1.708 0.2063 0.0466 0.1795 33198TIP3 H164699 10.591 10.096 1.674 0.4531 -0.3387 1.3376 33198TIP3 H264700 10.449 10.134 1.712 0.1454 0.1489 -0.2072 33199TIP3 OH264701 7.047 3.557 13.654 -0.4987 0.7779 0.0242 33199TIP3 H164702 7.108 3.610 13.604 -0.2259 0.2435 -0.2140 33199TIP3 H264703 6.966 3.608 13.655 -0.1406 1.3551 0.0973 33200TIP3 OH264704 4.432 11.329 0.386 0.3946 0.3620 0.1738 33200TIP3 H164705 4.396 11.243 0.408 0.6102 0.1588 -0.2553 33200TIP3 H264706 4.355 11.383 0.365 0.2722 0.2172 0.2517 33201TIP3 OH264707 6.354 3.421 1.269 0.3913 0.2686 -0.2820 33201TIP3 H164708 6.304 3.440 1.189 -0.1535 -0.0484 -0.0199 33201TIP3 H264709 6.322 3.485 1.332 -0.3303 -0.5003 0.1484 33202TIP3 OH264710 12.109 9.055 10.282 -0.2136 0.7428 0.3235 33202TIP3 H164711 12.126 9.012 10.199 2.2343 -0.6360 1.4265 33202TIP3 H264712 12.158 9.137 10.278 -0.8755 1.1297 0.0607 33203TIP3 OH264713 6.087 6.501 11.401 -0.2891 0.5636 0.1576 33203TIP3 H164714 6.066 6.550 11.322 -1.9234 0.5990 0.5757 33203TIP3 H264715 6.092 6.410 11.372 1.4312 0.8006 -0.3786 33204TIP3 OH264716 3.466 11.884 13.238 0.2766 -0.4519 0.8238 33204TIP3 H164717 3.384 11.935 13.240 1.4511 1.8328 -2.1501 33204TIP3 H264718 3.452 11.819 13.170 0.7161 -0.4061 0.6880 33205TIP3 OH264719 0.716 10.775 9.022 0.6225 -0.8162 -0.8144 33205TIP3 H164720 0.675 10.816 8.946 -1.8517 0.5118 1.0829 33205TIP3 H264721 0.656 10.705 9.048 1.3962 -1.2231 -0.0646 33206TIP3 OH264722 0.079 10.828 13.196 -0.2740 -0.4693 -0.0997 33206TIP3 H164723 12.255 10.869 13.183 -0.3618 -0.6783 -0.1906 33206TIP3 H264724 0.141 10.889 13.157 -0.2957 0.0950 0.7121 33207TIP3 OH264725 9.194 0.561 0.949 0.8980 -0.2105 0.0221 33207TIP3 H164726 9.239 0.480 0.922 0.7065 0.4365 -2.5444 33207TIP3 H264727 9.101 0.540 0.944 0.8096 0.4655 -1.9431 33208TIP3 OH264728 8.586 11.837 11.253 0.7200 -0.2328 -0.1517 33208TIP3 H164729 8.608 11.744 11.255 1.3938 -0.0724 0.2479 33208TIP3 H264730 8.569 11.861 11.344 1.1013 0.1584 -0.1782 33209TIP3 OH264731 3.591 11.030 4.269 -0.0133 0.2998 0.0792 33209TIP3 H164732 3.636 11.042 4.185 1.4346 -0.5885 0.6977 33209TIP3 H264733 3.531 10.957 4.253 0.0747 0.2951 -0.2444 33210TIP3 OH264734 12.163 2.645 1.727 -0.3953 0.3081 0.4599 33210TIP3 H164735 12.227 2.685 1.669 -0.8581 1.4114 0.6959 33210TIP3 H264736 12.150 2.708 1.797 0.8046 -1.3619 2.2842 33211TIP3 OH264737 5.244 10.938 11.513 0.2302 0.1463 0.0232 33211TIP3 H164738 5.300 10.973 11.444 1.8185 -0.4251 0.9679 33211TIP3 H264739 5.235 11.010 11.576 -1.0757 0.6107 -0.6538 33212TIP3 OH264740 5.734 3.148 5.142 0.1172 0.2146 -0.3523 33212TIP3 H164741 5.654 3.200 5.154 -0.2934 -0.4233 -0.2985 33212TIP3 H264742 5.779 3.155 5.226 -1.3870 -1.9272 0.7196 33213TIP3 OH264743 2.199 9.887 2.342 0.3355 -0.1397 -0.1922 33213TIP3 H164744 2.144 9.953 2.299 0.0787 -0.4721 -0.3809 33213TIP3 H264745 2.189 9.809 2.287 -0.4785 -0.7595 0.7941 33214TIP3 OH264746 2.824 0.370 4.275 -0.0058 -0.0664 -0.0879 33214TIP3 H164747 2.758 0.438 4.268 0.3038 0.3853 1.0923 33214TIP3 H264748 2.776 0.288 4.258 -0.7219 0.3071 0.0982 33215TIP3 OH264749 9.800 9.679 4.061 0.2232 -0.3206 0.1836 33215TIP3 H164750 9.853 9.641 4.131 2.4572 0.1717 -1.1069 33215TIP3 H264751 9.836 9.641 3.981 -0.2757 1.3075 -0.8725 33216TIP3 OH264752 5.962 10.997 10.380 -0.1812 -0.3123 0.3552 33216TIP3 H164753 5.908 10.923 10.353 1.4870 -1.4780 0.0907 33216TIP3 H264754 5.996 10.972 10.466 1.9680 -0.7667 -0.5816 33217TIP3 OH264755 7.647 4.179 2.821 -0.3601 -0.0187 0.1984 33217TIP3 H164756 7.671 4.183 2.729 0.2441 -1.5366 0.2740 33217TIP3 H264757 7.730 4.165 2.867 -1.0467 -3.2646 0.6316 33218TIP3 OH264758 9.851 2.404 11.365 0.0703 0.4821 -0.1665 33218TIP3 H164759 9.773 2.455 11.341 -0.8591 -0.7536 0.1076 33218TIP3 H264760 9.820 2.313 11.367 1.2783 0.0677 0.9636 33219TIP3 OH264761 0.548 4.370 9.908 -0.2081 0.1533 0.0392 33219TIP3 H164762 0.548 4.393 9.815 -2.4632 -2.0219 -0.6154 33219TIP3 H264763 0.491 4.435 9.949 -1.0393 -0.1905 -0.5463 33220TIP3 OH264764 8.232 7.799 2.177 -0.0511 -0.5454 0.2339 33220TIP3 H164765 8.236 7.768 2.086 0.2644 -2.6029 0.8955 33220TIP3 H264766 8.321 7.828 2.196 -0.3776 0.9731 -0.4340 33221TIP3 OH264767 8.132 9.331 12.224 0.3268 -0.1568 -0.1769 33221TIP3 H164768 8.103 9.305 12.137 -1.4633 0.9503 0.0392 33221TIP3 H264769 8.222 9.298 12.230 -0.3268 -2.4459 -1.4776 33222TIP3 OH264770 1.222 7.823 10.647 0.1073 0.3810 0.5847 33222TIP3 H164771 1.150 7.858 10.698 0.7806 2.9789 -0.1176 33222TIP3 H264772 1.297 7.826 10.706 -0.2229 -2.0866 1.2352 33223TIP3 OH264773 1.735 8.031 13.905 0.1469 0.1881 0.7651 33223TIP3 H164774 1.828 8.006 13.909 0.3121 0.6490 0.0653 33223TIP3 H264775 1.688 7.953 13.935 0.6471 -1.0940 -1.5259 33224TIP3 OH264776 2.540 4.231 12.336 -1.0394 -0.2108 -0.2378 33224TIP3 H164777 2.556 4.227 12.431 -0.9355 -1.6733 -0.3009 33224TIP3 H264778 2.446 4.218 12.327 -1.1403 0.5442 -0.3104 33225TIP3 OH264779 1.147 11.317 10.850 0.4120 -0.4417 0.1075 33225TIP3 H164780 1.058 11.303 10.883 0.2767 -3.3275 -1.2348 33225TIP3 H264781 1.203 11.299 10.926 -0.0819 -1.4540 0.2511 33226TIP3 OH264782 10.707 4.971 9.471 -0.1617 0.5205 -0.1248 33226TIP3 H164783 10.671 4.941 9.554 -0.5815 -0.2882 -0.5822 33226TIP3 H264784 10.636 5.019 9.429 -0.1631 0.3641 -0.3030 33227TIP3 OH264785 0.426 8.729 11.332 -0.0448 -0.2197 -0.0860 33227TIP3 H164786 0.434 8.759 11.242 0.1528 0.3194 0.1057 33227TIP3 H264787 0.427 8.810 11.384 0.1563 -0.5408 0.4150 33228TIP3 OH264788 4.168 0.247 1.107 -0.5688 -0.7145 0.3246 33228TIP3 H164789 4.116 0.317 1.147 -0.3131 0.6771 -1.6162 33228TIP3 H264790 4.259 0.276 1.117 -0.3661 -1.5028 0.7995 33229TIP3 OH264791 9.536 7.012 0.454 -0.2135 0.3904 0.5772 33229TIP3 H164792 9.441 7.014 0.466 -0.4121 -2.4340 0.1606 33229TIP3 H264793 9.567 6.945 0.515 1.0635 -1.0485 -1.5168 33230TIP3 OH264794 6.386 7.723 11.818 0.4508 0.1295 -0.2298 33230TIP3 H164795 6.481 7.711 11.816 0.2220 -2.0002 -0.3732 33230TIP3 H264796 6.357 7.697 11.730 -0.3163 0.2293 -0.0078 33231TIP3 OH264797 0.350 6.811 10.937 -0.7497 0.1840 -0.0210 33231TIP3 H164798 0.371 6.790 11.029 0.9162 -1.4728 -0.7069 33231TIP3 H264799 0.422 6.772 10.887 -0.4240 2.9536 -1.9133 33232TIP3 OH264800 1.862 8.058 1.637 -0.4308 0.2604 0.0932 33232TIP3 H164801 1.897 8.024 1.720 -0.2385 -6.7322 -2.1448 33232TIP3 H264802 1.939 8.068 1.582 -0.8382 0.7071 -0.3990 33233TIP3 OH264803 1.406 10.768 13.094 0.0486 0.2268 0.0581 33233TIP3 H164804 1.323 10.810 13.073 -0.8822 -1.6265 -0.2333 33233TIP3 H264805 1.399 10.746 13.187 0.0888 -0.1793 -0.0325 33234TIP3 OH264806 5.597 6.920 5.414 0.5417 0.4691 0.2390 33234TIP3 H164807 5.582 6.908 5.320 -0.6007 -0.1641 0.4876 33234TIP3 H264808 5.534 6.987 5.440 0.2895 0.0603 0.6998 33235TIP3 OH264809 4.114 2.668 9.753 0.0477 0.0251 -0.3473 33235TIP3 H164810 4.037 2.612 9.749 0.0580 -0.0476 0.3945 33235TIP3 H264811 4.136 2.686 9.662 1.2718 -2.8456 -0.7181 33236TIP3 OH264812 8.212 4.073 10.573 -0.8788 -0.7397 0.1519 33236TIP3 H164813 8.146 4.062 10.504 1.1341 1.3435 -2.3409 33236TIP3 H264814 8.225 3.985 10.608 -0.2372 -2.5556 -3.9894 33237TIP3 OH264815 6.781 8.036 0.887 -0.6970 -0.3035 -0.0516 33237TIP3 H164816 6.744 8.056 0.973 -1.0519 -1.0669 -0.0257 33237TIP3 H264817 6.876 8.047 0.899 -0.7577 -0.2366 0.3891 33238TIP3 OH264818 11.583 6.486 12.995 -0.0399 0.4956 -0.2396 33238TIP3 H164819 11.652 6.421 12.977 1.3792 0.5356 3.8925 33238TIP3 H264820 11.505 6.433 13.012 0.7638 -0.1911 1.6927 33239TIP3 OH264821 0.936 2.031 0.530 0.2767 0.1873 0.4734 33239TIP3 H164822 0.975 2.102 0.478 -1.7449 0.5510 -0.6619 33239TIP3 H264823 1.011 1.977 0.556 1.8634 2.4957 1.0960 33240TIP3 OH264824 0.523 11.665 4.223 -0.1169 0.4244 -0.5317 33240TIP3 H164825 0.448 11.653 4.165 0.2986 -2.4031 -0.6135 33240TIP3 H264826 0.598 11.669 4.163 -0.0031 1.1439 -0.3460 33241TIP3 OH264827 8.522 3.705 4.012 -0.1762 0.5817 -0.2097 33241TIP3 H164828 8.501 3.710 4.106 -0.9110 -0.1184 -0.3228 33241TIP3 H264829 8.596 3.645 4.007 -0.0185 0.7622 -0.0638 33242TIP3 OH264830 8.353 10.920 4.894 -0.2366 -0.5736 0.7064 33242TIP3 H164831 8.425 10.867 4.927 -1.3695 -3.0411 -0.5297 33242TIP3 H264832 8.395 10.993 4.849 1.4353 -1.0110 1.4958 33243TIP3 OH264833 10.726 9.266 2.663 0.2139 0.7238 0.2523 33243TIP3 H164834 10.792 9.233 2.602 -1.1870 -2.0462 0.0975 33243TIP3 H264835 10.774 9.285 2.743 1.2778 -1.0363 0.0759 33244TIP3 OH264836 4.230 10.556 10.672 0.4253 0.1854 -0.1720 33244TIP3 H164837 4.206 10.486 10.612 0.5612 0.3091 -0.3728 33244TIP3 H264838 4.149 10.581 10.715 0.2841 0.2714 -0.4916 33245TIP3 OH264839 1.494 7.831 0.370 0.4615 -0.2756 -0.0422 33245TIP3 H164840 1.532 7.906 0.416 0.4685 -0.9101 1.0267 33245TIP3 H264841 1.508 7.850 0.277 -0.8579 1.7584 0.1059 33246TIP3 OH264842 6.944 0.775 2.224 -0.0453 -0.0565 -0.2386 33246TIP3 H164843 6.959 0.754 2.132 2.7011 2.1013 -0.4274 33246TIP3 H264844 7.031 0.790 2.260 -1.0996 0.2819 2.4735 33247TIP3 OH264845 10.895 10.063 13.178 0.1607 0.0061 0.0132 33247TIP3 H164846 10.887 10.104 13.264 -0.7990 -0.7304 0.2890 33247TIP3 H264847 10.948 10.124 13.127 -0.5069 1.1762 0.6772 33248TIP3 OH264848 0.353 7.652 13.259 0.5806 0.3135 0.4012 33248TIP3 H164849 0.433 7.657 13.207 0.1286 1.5562 -0.2049 33248TIP3 H264850 0.287 7.616 13.198 0.1934 1.2194 0.2728 33249TIP3 OH264851 5.769 3.820 3.126 -0.3366 0.3676 0.5503 33249TIP3 H164852 5.830 3.804 3.054 -0.9142 2.1822 -0.4130 33249TIP3 H264853 5.708 3.746 3.123 0.1340 0.0037 -0.3112 33250TIP3 OH264854 11.951 6.156 0.520 -0.4500 0.3579 0.1819 33250TIP3 H164855 11.918 6.144 0.610 0.9477 0.7890 0.7705 33250TIP3 H264856 12.010 6.082 0.507 2.7581 2.5109 1.2690 33251TIP3 OH264857 6.269 2.010 3.950 0.4299 0.0076 0.0666 33251TIP3 H164858 6.193 1.968 3.991 1.3124 -0.5302 1.2067 33251TIP3 H264859 6.343 1.984 4.004 1.6700 -0.7239 -1.8713 33252TIP3 OH264860 4.883 0.310 12.753 -0.0305 -0.3472 -0.0307 33252TIP3 H164861 4.886 0.254 12.830 0.3560 -1.2628 -0.6866 33252TIP3 H264862 4.975 0.322 12.729 -0.1299 0.2512 -0.1316 33253TIP3 OH264863 6.880 4.625 13.345 -0.5214 0.3840 0.1565 33253TIP3 H164864 6.864 4.650 13.254 0.6189 0.0282 -0.1480 33253TIP3 H264865 6.958 4.570 13.342 -0.9194 -0.2661 1.2623 33254TIP3 OH264866 9.122 0.443 12.323 -0.3075 -0.5835 0.2035 33254TIP3 H164867 9.183 0.371 12.305 0.2704 0.3845 -2.0974 33254TIP3 H264868 9.110 0.485 12.238 -3.1126 0.1444 0.8859 33255TIP3 OH264869 3.975 3.382 2.171 -0.0235 -0.2398 0.2651 33255TIP3 H164870 4.062 3.396 2.209 0.2024 0.6843 -0.5699 33255TIP3 H264871 3.915 3.430 2.230 0.1146 -0.3054 0.4585 33256TIP3 OH264872 7.142 7.131 11.290 -0.6286 0.0963 -0.4670 33256TIP3 H164873 7.134 7.110 11.197 0.2238 0.3791 -0.6149 33256TIP3 H264874 7.083 7.205 11.303 -0.3042 0.4415 -0.9190 33257TIP3 OH264875 4.025 5.137 13.362 -0.2513 0.4998 0.6320 33257TIP3 H164876 3.938 5.100 13.352 -0.4365 0.6942 1.4735 33257TIP3 H264877 4.040 5.139 13.457 1.0543 -0.4222 0.4741 33258TIP3 OH264878 6.895 4.278 0.855 0.0154 -0.1407 0.1333 33258TIP3 H164879 6.941 4.324 0.785 0.4050 0.2459 0.6401 33258TIP3 H264880 6.814 4.327 0.867 -1.8197 -2.2176 -2.4705 33259TIP3 OH264881 5.904 1.063 1.754 0.3173 -0.0383 0.1389 33259TIP3 H164882 5.831 1.120 1.781 1.1426 0.8140 0.6678 33259TIP3 H264883 5.879 0.976 1.784 -0.1343 0.3842 1.0315 33260TIP3 OH264884 8.682 11.240 3.237 -0.7673 -0.1292 -0.9336 33260TIP3 H164885 8.628 11.286 3.172 0.4849 -0.3090 -2.1559 33260TIP3 H264886 8.718 11.165 3.189 -0.0462 -0.4402 0.0660 33261TIP3 OH264887 2.984 8.938 0.959 -0.1391 0.0023 -0.4074 33261TIP3 H164888 2.891 8.923 0.976 -0.6148 2.9103 0.0954 33261TIP3 H264889 2.988 8.966 0.867 -0.3360 2.9964 0.3755 33262TIP3 OH264890 10.867 5.128 8.582 -0.2218 -0.0433 -0.3934 33262TIP3 H164891 10.791 5.178 8.553 -0.5340 0.2134 0.8068 33262TIP3 H264892 10.838 5.037 8.580 -0.5570 0.0499 0.0120 33263TIP3 OH264893 5.713 3.505 0.921 0.4129 0.1879 -0.4472 33263TIP3 H164894 5.808 3.499 0.929 0.2137 -2.5418 0.9753 33263TIP3 H264895 5.686 3.564 0.990 0.9299 -1.2283 1.0284 33264TIP3 OH264896 2.630 10.314 14.034 -0.4650 0.1698 -0.0702 33264TIP3 H164897 2.673 10.280 14.112 3.7220 3.7644 -0.4090 33264TIP3 H264898 2.552 10.360 14.067 -0.2927 -0.6607 1.5657 33265TIP3 OH264899 9.438 2.362 14.060 -0.3595 0.3110 -0.1336 33265TIP3 H164900 9.395 2.331 14.140 -1.6448 0.5990 -0.6870 33265TIP3 H264901 9.521 2.315 14.058 0.0337 0.8361 1.7433 33266TIP3 OH264902 2.526 11.718 2.588 -0.2115 0.1805 0.2239 33266TIP3 H164903 2.593 11.718 2.656 -1.1516 0.8259 1.1764 33266TIP3 H264904 2.488 11.806 2.592 -2.3297 -0.6997 0.9412 33267TIP3 OH264905 8.471 2.419 4.822 -0.6185 -0.3959 -0.1375 33267TIP3 H164906 8.554 2.399 4.779 0.1751 0.5732 0.9091 33267TIP3 H264907 8.433 2.333 4.842 -0.9774 -0.8910 -2.6099 33268TIP3 OH264908 2.218 9.297 2.260 0.4340 0.0127 -0.5158 33268TIP3 H164909 2.178 9.284 2.346 2.5985 1.2750 0.7700 33268TIP3 H264910 2.193 9.385 2.235 2.6283 0.9982 0.5202 33269TIP3 OH264911 5.824 11.376 4.162 0.1311 -0.0534 0.1243 33269TIP3 H164912 5.759 11.349 4.096 0.2757 -0.0457 -0.0207 33269TIP3 H264913 5.872 11.448 4.120 -0.7676 0.9769 0.7941 33270TIP3 OH264914 9.716 2.660 9.800 -0.3067 -0.4616 0.0094 33270TIP3 H164915 9.695 2.567 9.794 -0.3213 -0.3762 -1.9241 33270TIP3 H264916 9.806 2.667 9.769 -0.8928 0.3355 -1.6611 33271TIP3 OH264917 9.882 1.936 10.031 -0.3871 -0.3023 0.3059 33271TIP3 H164918 9.870 1.991 10.109 1.4668 0.4844 0.0957 33271TIP3 H264919 9.895 1.848 10.065 1.5012 0.2036 1.0105 33272TIP3 OH264920 1.928 12.188 12.377 0.5296 0.4737 -0.3465 33272TIP3 H164921 1.900 12.174 12.468 -2.9939 2.2578 -0.9901 33272TIP3 H264922 1.991 12.259 12.383 1.0927 -0.0835 0.7558 33273TIP3 OH264923 1.921 3.807 4.271 0.3982 0.0471 0.7197 33273TIP3 H164924 1.925 3.896 4.305 0.9003 -0.6065 2.4936 33273TIP3 H264925 1.936 3.817 4.177 -0.1436 1.8694 0.7821 33274TIP3 OH264926 3.903 1.633 13.028 -0.3594 -0.2524 0.0282 33274TIP3 H164927 3.824 1.685 13.041 -0.6401 -0.3584 -1.1767 33274TIP3 H264928 3.892 1.558 13.088 -1.4969 -0.6170 -0.6041 33275TIP3 OH264929 2.391 11.431 10.817 0.4272 0.4520 -0.1385 33275TIP3 H164930 2.482 11.406 10.834 -0.2261 -1.6960 0.4600 33275TIP3 H264931 2.375 11.505 10.875 1.4568 0.1319 0.5706 33276TIP3 OH264932 4.317 5.058 10.518 -0.2098 0.1469 0.1367 33276TIP3 H164933 4.408 5.087 10.529 -0.5911 1.1859 0.6591 33276TIP3 H264934 4.318 4.966 10.543 0.6665 0.1911 0.3059 33277TIP3 OH264935 4.881 8.301 0.656 0.3581 0.4818 -0.4194 33277TIP3 H164936 4.804 8.245 0.652 0.7347 -0.0265 -0.5751 33277TIP3 H264937 4.955 8.243 0.637 0.9527 0.6241 1.2543 33278TIP3 OH264938 10.707 10.386 13.149 0.4631 -0.4225 -0.0487 33278TIP3 H164939 10.671 10.419 13.067 -1.7494 -0.7822 0.7098 33278TIP3 H264940 10.795 10.423 13.154 0.6215 -0.3322 -2.5182 33279TIP3 OH264941 10.641 6.193 9.652 -0.3263 0.7942 0.3006 33279TIP3 H164942 10.614 6.140 9.727 0.8213 0.0535 0.2076 33279TIP3 H264943 10.630 6.283 9.681 -1.6910 0.5263 0.6893 33280TIP3 OH264944 4.232 11.023 11.071 0.3721 -0.1281 -0.0393 33280TIP3 H164945 4.291 10.975 11.129 0.3769 -0.2267 -0.1258 33280TIP3 H264946 4.144 10.994 11.096 0.3959 -0.5150 -0.3866 33281TIP3 OH264947 3.004 4.732 11.226 -0.5206 0.0231 -0.6162 33281TIP3 H164948 3.038 4.770 11.307 -0.1083 1.4419 -1.4199 33281TIP3 H264949 2.915 4.765 11.218 -0.8204 -0.7059 -0.3897 33282TIP3 OH264950 6.971 9.957 1.683 -0.0970 -0.1197 -0.9460 33282TIP3 H164951 7.059 9.964 1.719 0.4039 1.6961 -2.3396 33282TIP3 H264952 6.982 9.977 1.590 -1.7111 -1.8882 -1.5767 33283TIP3 OH264953 6.450 6.798 1.412 0.4940 0.9344 -0.3382 33283TIP3 H164954 6.403 6.878 1.390 2.3257 2.3544 0.5633 33283TIP3 H264955 6.538 6.828 1.435 1.7822 -1.5379 -1.6782 33284TIP3 OH264956 6.066 11.887 13.414 -0.5071 0.2187 0.2623 33284TIP3 H164957 6.075 11.973 13.456 0.5676 1.6584 -2.6174 33284TIP3 H264958 6.112 11.827 13.473 2.6478 2.4293 0.3508 33285TIP3 OH264959 0.528 5.217 4.337 0.1061 0.2450 0.1129 33285TIP3 H164960 0.474 5.258 4.269 -0.2645 -0.6695 -0.1611 33285TIP3 H264961 0.617 5.245 4.317 -0.0579 0.3696 -0.4652 33286TIP3 OH264962 12.162 9.521 12.090 -0.1859 0.0669 -0.3317 33286TIP3 H164963 12.074 9.553 12.069 -0.6430 -0.9450 -0.0093 33286TIP3 H264964 12.148 9.448 12.150 0.7635 -1.3269 -1.7176 33287TIP3 OH264965 0.349 8.010 1.872 0.0872 -0.2515 -0.5826 33287TIP3 H164966 0.296 8.046 1.944 1.1479 1.1272 -0.4680 33287TIP3 H264967 0.298 8.029 1.794 0.5968 1.4775 -0.5159 33288TIP3 OH264968 1.585 3.512 9.821 -0.5569 -0.3332 -0.4174 33288TIP3 H164969 1.661 3.512 9.763 0.2132 2.2065 0.4255 33288TIP3 H264970 1.611 3.456 9.894 0.1885 -0.1573 -0.5383 33289TIP3 OH264971 8.581 6.290 13.744 -0.2004 0.0216 0.1556 33289TIP3 H164972 8.494 6.329 13.753 0.1695 0.6001 1.3737 33289TIP3 H264973 8.626 6.346 13.681 -0.8810 -0.6153 -0.9267 33290TIP3 OH264974 7.893 10.710 3.482 0.2124 0.4055 0.3134 33290TIP3 H164975 7.800 10.710 3.460 0.3586 -3.1938 -0.9627 33290TIP3 H264976 7.902 10.644 3.551 1.8255 0.7572 0.4996 33291TIP3 OH264977 10.294 0.278 13.419 0.1457 -0.0176 -0.0371 33291TIP3 H164978 10.227 0.272 13.350 -1.5114 -3.0383 1.6476 33291TIP3 H264979 10.320 0.187 13.435 1.5272 0.7178 2.3470 33292TIP3 OH264980 5.340 2.648 5.548 -0.5307 -0.2761 -0.1260 33292TIP3 H164981 5.431 2.639 5.522 -0.6595 -0.3439 -0.5740 33292TIP3 H264982 5.338 2.626 5.641 -0.2916 -1.5717 -0.4081 33293TIP3 OH264983 9.771 11.488 3.269 -0.0776 -0.3072 -0.1879 33293TIP3 H164984 9.731 11.422 3.326 -0.7610 -0.0237 -0.3235 33293TIP3 H264985 9.741 11.571 3.306 1.9891 0.0141 0.8922 33294TIP3 OH264986 7.232 8.016 11.022 0.1525 0.2125 -0.6443 33294TIP3 H164987 7.314 8.035 11.068 1.5080 0.0374 -2.8067 33294TIP3 H264988 7.166 8.067 11.068 1.7275 1.4587 0.3553 33295TIP3 OH264989 0.355 2.826 8.948 0.1419 0.2288 0.0011 33295TIP3 H164990 0.274 2.877 8.946 -0.6571 -0.7864 2.4114 33295TIP3 H264991 0.424 2.891 8.956 -0.6414 1.0389 0.4400 33296TIP3 OH264992 9.891 10.292 4.034 -0.3137 -0.5124 -0.2714 33296TIP3 H164993 9.942 10.361 4.077 -0.8617 0.1872 -0.7336 33296TIP3 H264994 9.858 10.239 4.106 -0.8433 0.3814 0.1572 33297TIP3 OH264995 6.698 11.907 0.793 0.2311 0.0245 0.3052 33297TIP3 H164996 6.778 11.870 0.831 -0.1414 -0.2689 0.8079 33297TIP3 H264997 6.628 11.876 0.850 -0.1219 1.2716 0.5663 33298TIP3 OH264998 3.572 4.701 12.329 0.5798 -0.8994 -0.3572 33298TIP3 H164999 3.645 4.682 12.387 -0.8474 -0.1755 1.8267 33298TIP3 H265000 3.504 4.737 12.387 -1.4403 -1.3612 -2.2750 33299TIP3 OH265001 1.689 11.631 2.550 -0.1563 0.4534 0.3488 33299TIP3 H165002 1.696 11.546 2.593 0.5549 -0.3193 -1.2146 33299TIP3 H265003 1.779 11.664 2.546 -0.2644 0.7172 -0.1138 33300TIP3 OH265004 0.089 12.038 4.281 -0.1144 0.4063 -0.3396 33300TIP3 H165005 0.029 11.987 4.228 -0.5918 1.5570 -0.9486 33300TIP3 H265006 0.175 12.000 4.264 -0.5523 -0.7300 -0.0998 33301TIP3 OH265007 6.276 12.199 14.224 0.2730 -0.1290 0.2936 33301TIP3 H165008 6.322 12.153 0.061 1.2472 -0.5479 -0.5903 33301TIP3 H265009 6.193 12.153 14.216 0.2805 -0.2750 0.9506 33302TIP3 OH265010 9.887 10.175 3.782 -0.4509 0.1662 0.5728 33302TIP3 H165011 9.941 10.194 3.705 -2.0525 -0.0288 -0.6567 33302TIP3 H265012 9.917 10.237 3.848 2.2365 -0.8761 0.4552 33303TIP3 OH265013 8.863 6.718 1.165 0.6702 0.2378 -0.9777 33303TIP3 H165014 8.941 6.674 1.200 0.2081 -1.7335 -2.2661 33303TIP3 H265015 8.892 6.755 1.082 0.3853 0.0620 -1.1553 33304TIP3 OH265016 4.777 8.036 0.278 -0.2215 0.4383 0.1057 33304TIP3 H165017 4.852 8.063 0.331 0.7574 -0.3086 -0.8219 33304TIP3 H265018 4.711 8.104 0.292 0.5249 0.9686 1.1774 33305TIP3 OH265019 2.246 2.012 3.639 0.2660 -0.4206 0.3372 33305TIP3 H165020 2.245 1.929 3.687 0.1100 -0.9897 -0.6406 33305TIP3 H265021 2.157 2.021 3.605 0.2950 0.1311 0.3879 33306TIP3 OH265022 6.029 0.623 8.759 0.0090 -0.2445 -0.3286 33306TIP3 H165023 6.123 0.640 8.754 0.3183 -1.7548 -0.0973 33306TIP3 H265024 6.016 0.544 8.707 -1.2726 0.3903 -1.0169 33307TIP3 OH265025 2.106 8.242 3.452 0.4910 0.2678 0.4671 33307TIP3 H165026 2.183 8.189 3.470 0.4609 -0.0995 -0.4272 33307TIP3 H265027 2.057 8.192 3.387 -0.7705 0.2550 1.4028 33308TIP3 OH265028 5.072 11.712 8.928 0.5100 0.1458 -0.3649 33308TIP3 H165029 5.080 11.646 8.997 -0.3014 3.0777 2.8158 33308TIP3 H265030 5.159 11.751 8.922 -0.2578 2.6988 2.3297 33309TIP3 OH265031 7.306 6.882 12.921 -0.1506 -0.0212 0.0171 33309TIP3 H165032 7.316 6.949 12.852 0.7464 0.5996 0.7261 33309TIP3 H265033 7.365 6.911 12.991 -2.1012 0.1721 1.6779 33310TIP3 OH265034 0.175 3.887 2.251 -0.0908 0.2449 -0.2962 33310TIP3 H165035 0.098 3.936 2.221 0.8022 0.8590 -1.6796 33310TIP3 H265036 0.248 3.947 2.239 0.7365 -0.6310 0.1884 33311TIP3 OH265037 0.191 11.282 1.171 0.2884 0.2302 0.0210 33311TIP3 H165038 0.098 11.303 1.161 -0.1316 0.4937 3.2739 33311TIP3 H265039 0.236 11.359 1.137 -0.7449 0.7029 -0.3209 33312TIP3 OH265040 10.709 3.965 1.430 0.1888 0.2341 0.1142 33312TIP3 H165041 10.702 4.055 1.397 -3.0494 -0.1940 -0.7222 33312TIP3 H265042 10.675 3.969 1.519 2.2522 0.1641 0.9567 33313TIP3 OH265043 5.658 6.699 1.138 -0.2708 -0.6034 0.3850 33313TIP3 H165044 5.628 6.743 1.058 1.9060 0.6428 0.1774 33313TIP3 H265045 5.644 6.764 1.207 0.6587 -0.4990 0.4876 33314TIP3 OH265046 8.400 4.350 4.545 0.0487 -0.7009 0.2661 33314TIP3 H165047 8.366 4.316 4.628 -0.7829 -0.2041 0.1445 33314TIP3 H265048 8.338 4.419 4.521 0.9613 -0.0134 -0.1563 33315TIP3 OH265049 11.627 7.951 2.666 -0.3738 0.2878 0.1680 33315TIP3 H165050 11.660 8.038 2.687 0.2274 0.7212 -2.3324 33315TIP3 H265051 11.559 7.965 2.601 -0.1077 -1.1232 -0.4506 33316TIP3 OH265052 8.690 2.867 12.992 0.8146 0.4881 0.0301 33316TIP3 H165053 8.618 2.876 12.929 2.2487 0.6549 -1.6903 33316TIP3 H265054 8.680 2.780 13.029 0.4242 0.0103 -1.1431 33317TIP3 OH265055 5.642 9.559 12.103 0.1807 0.1994 -0.2977 33317TIP3 H165056 5.581 9.486 12.113 0.9088 -0.2667 0.9860 33317TIP3 H265057 5.638 9.581 12.010 -1.9688 0.2273 -0.2552 33318TIP3 OH265058 10.583 3.592 0.441 0.2662 -0.4653 -0.0312 33318TIP3 H165059 10.568 3.610 0.534 1.9005 -0.0426 0.1823 33318TIP3 H265060 10.618 3.674 0.406 0.0277 -0.7394 -0.9348 33319TIP3 OH265061 5.811 9.599 2.372 0.2530 -0.3938 -0.1439 33319TIP3 H165062 5.888 9.655 2.359 -0.5487 1.0974 1.2341 33319TIP3 H265063 5.811 9.579 2.466 0.5435 -2.8424 -0.5885 33320TIP3 OH265064 11.128 8.181 12.175 0.7719 0.6303 -0.1540 33320TIP3 H165065 11.062 8.111 12.180 0.8585 0.2066 -3.0820 33320TIP3 H265066 11.194 8.156 12.239 0.1275 -1.2412 -0.1498 33321TIP3 OH265067 6.347 2.743 3.784 -1.4366 -0.5466 0.3231 33321TIP3 H165068 6.309 2.657 3.804 -1.2510 -0.5268 0.7697 33321TIP3 H265069 6.413 2.725 3.718 -1.2302 -0.7850 0.5903 33322TIP3 OH265070 1.436 6.964 1.253 -0.3106 -0.2304 0.0209 33322TIP3 H165071 1.355 6.946 1.205 -0.4182 -0.0212 0.1228 33322TIP3 H265072 1.461 6.879 1.290 -1.2720 -0.0410 1.2014 33323TIP3 OH265073 0.252 8.853 5.103 -0.4091 0.2708 0.3067 33323TIP3 H165074 0.304 8.897 5.169 -0.2635 3.0057 -1.4761 33323TIP3 H265075 0.185 8.805 5.152 0.3634 1.2585 2.4209 33324TIP3 OH265076 12.200 1.051 4.158 0.4435 0.1977 0.4248 33324TIP3 H165077 12.223 1.108 4.085 1.2445 1.3627 1.5298 33324TIP3 H265078 12.134 1.100 4.207 1.8381 0.6801 1.9311 33325TIP3 OH265079 7.724 10.404 0.795 -0.9413 -0.3434 0.1681 33325TIP3 H165080 7.769 10.392 0.712 -1.3094 1.6719 -0.3823 33325TIP3 H265081 7.701 10.316 0.824 1.0820 -1.2418 -0.7868 33326TIP3 OH265082 0.340 2.770 11.707 -0.2567 0.0021 -0.0221 33326TIP3 H165083 0.275 2.727 11.761 0.6129 -0.4752 0.6723 33326TIP3 H265084 0.417 2.713 11.710 0.2052 0.5448 -0.8151 33327TIP3 OH265085 3.233 0.083 4.349 -0.3106 -1.0618 0.9497 33327TIP3 H165086 3.152 0.119 4.315 0.7751 -0.5992 -1.3345 33327TIP3 H265087 3.269 0.031 4.277 1.0431 -1.8968 2.1678 33328TIP3 OH265088 1.156 9.882 3.998 -0.6185 0.2833 -0.0317 33328TIP3 H165089 1.095 9.910 3.931 0.4431 1.0263 -0.7003 33328TIP3 H265090 1.237 9.930 3.981 -0.4642 0.8906 2.0769 33329TIP3 OH265091 0.435 4.108 4.518 -0.1876 0.6144 -0.1499 33329TIP3 H165092 0.352 4.066 4.540 0.4777 -0.6773 0.0218 33329TIP3 H265093 0.457 4.073 4.432 -0.3504 1.8223 -0.7073 33330TIP3 OH265094 2.480 0.393 14.011 -0.8006 0.2106 -0.2010 33330TIP3 H165095 2.558 0.343 13.987 -0.0280 0.3085 1.9816 33330TIP3 H265096 2.485 0.472 13.957 -0.1395 -0.3863 -1.0575 33331TIP3 OH265097 6.207 9.722 8.571 0.0376 0.4556 0.0063 33331TIP3 H165098 6.231 9.805 8.529 0.6049 0.1091 -0.3525 33331TIP3 H265099 6.142 9.684 8.512 0.7523 0.0220 -0.5144 33332TIP3 OH265100 11.228 5.189 3.585 0.1978 -0.0578 -0.0917 33332TIP3 H165101 11.217 5.281 3.559 -1.3461 -0.6256 -1.6276 33332TIP3 H265102 11.238 5.142 3.502 1.3182 -1.2539 0.6893 33333TIP3 OH265103 4.599 0.475 0.342 -0.4816 0.0168 -0.1881 33333TIP3 H165104 4.551 0.456 0.423 -0.2808 1.4608 0.3049 33333TIP3 H265105 4.649 0.554 0.362 0.5013 -0.2769 -1.3582 33334TIP3 OH265106 9.443 6.602 10.431 0.0016 -0.2428 0.2051 33334TIP3 H165107 9.488 6.625 10.350 -0.4260 -0.5013 -0.1078 33334TIP3 H265108 9.469 6.512 10.448 -1.2179 -0.7733 -0.5588 33335TIP3 OH265109 10.052 9.177 0.512 -0.6167 0.2469 -0.4524 33335TIP3 H165110 10.105 9.131 0.577 -0.9581 -0.4814 -0.6718 33335TIP3 H265111 10.002 9.241 0.563 -0.1844 0.3271 -0.1274 33336TIP3 OH265112 9.552 2.677 3.813 -0.1393 -1.1016 -0.3654 33336TIP3 H165113 9.461 2.668 3.783 -0.7001 3.4825 -0.7547 33336TIP3 H265114 9.603 2.629 3.749 -2.1047 -0.6716 -2.4100 33337TIP3 OH265115 8.467 0.185 3.337 0.3525 0.1940 0.1231 33337TIP3 H165116 8.489 0.103 3.381 1.5781 0.2116 -0.4227 33337TIP3 H265117 8.541 0.243 3.355 0.7937 0.2709 -1.7417 33338TIP3 OH265118 9.758 10.170 2.916 0.2979 0.3112 -0.1044 33338TIP3 H165119 9.845 10.133 2.931 -0.0413 -0.4381 0.0383 33338TIP3 H265120 9.725 10.188 3.004 0.5329 1.1588 -0.1734 33339TIP3 OH265121 1.050 4.932 0.230 0.2437 -0.0239 0.0213 33339TIP3 H165122 1.119 4.923 0.163 0.8646 -0.4052 0.6980 33339TIP3 H265123 1.060 5.021 0.262 0.8268 -0.2722 0.5442 33340TIP3 OH265124 10.360 8.438 0.633 0.3328 -0.0053 -0.1202 33340TIP3 H165125 10.275 8.466 0.599 0.5657 1.7581 0.6301 33340TIP3 H265126 10.340 8.397 0.717 0.1986 0.2285 -0.0371 33341TIP3 OH265127 3.491 1.388 8.820 0.1011 -0.2420 -0.2896 33341TIP3 H165128 3.509 1.304 8.862 -0.9553 -0.2297 0.2005 33341TIP3 H265129 3.396 1.394 8.817 0.1628 0.9166 -0.3797 33342TIP3 OH265130 8.013 3.330 4.190 -0.3561 0.4560 0.3426 33342TIP3 H165131 7.965 3.285 4.121 -1.7864 0.2742 1.3985 33342TIP3 H265132 7.988 3.284 4.270 -1.7146 2.8902 1.4424 33343TIP3 OH265133 9.031 8.848 12.639 0.3036 -0.7506 -0.2290 33343TIP3 H165134 9.048 8.938 12.664 0.5943 -0.5158 -1.2259 33343TIP3 H265135 8.958 8.821 12.695 -0.9992 0.6859 -1.1618 33344TIP3 OH265136 4.045 7.605 10.913 0.1972 0.2644 -0.4624 33344TIP3 H165137 4.130 7.624 10.954 -0.4872 1.0859 0.6329 33344TIP3 H265138 4.052 7.644 10.826 0.3499 1.8837 0.2298 33345TIP3 OH265139 8.748 9.170 3.122 -0.7314 0.2405 -0.1115 33345TIP3 H165140 8.719 9.158 3.032 -0.2036 2.4505 -0.6304 33345TIP3 H265141 8.723 9.089 3.166 -2.0754 -0.4179 -1.9552 33346TIP3 OH265142 4.284 12.007 12.343 -0.5825 0.3422 0.1624 33346TIP3 H165143 4.363 12.058 12.363 -1.5687 1.7008 0.7893 33346TIP3 H265144 4.242 12.055 12.271 -1.1212 -0.0558 0.2022 33347TIP3 OH265145 10.472 11.260 9.702 0.3532 0.3339 0.1259 33347TIP3 H165146 10.431 11.291 9.783 -0.8637 1.7956 -0.9766 33347TIP3 H265147 10.550 11.315 9.692 0.2308 0.4994 0.0683 33348TIP3 OH265148 4.352 7.596 10.625 -0.5064 -0.4981 -0.1245 33348TIP3 H165149 4.444 7.615 10.646 -0.2085 -1.3433 -0.6184 33348TIP3 H265150 4.337 7.644 10.543 -0.3650 -0.7346 -0.2906 33349TIP3 OH265151 5.173 5.504 4.015 -0.4265 0.2450 0.5410 33349TIP3 H165152 5.215 5.520 4.099 -1.2641 -2.4321 1.5964 33349TIP3 H265153 5.214 5.424 3.982 0.0132 1.3393 -1.7367 33350TIP3 OH265154 8.645 4.291 4.447 0.0081 -0.0101 0.2268 33350TIP3 H165155 8.690 4.311 4.529 -0.5863 -2.0518 1.1264 33350TIP3 H265156 8.552 4.291 4.471 -0.2049 -0.1440 -0.5732 33351TIP3 OH265157 4.620 0.998 4.642 0.5419 0.4638 0.1935 33351TIP3 H165158 4.638 1.087 4.674 3.3253 -0.5288 1.6901 33351TIP3 H265159 4.695 0.978 4.586 0.2939 -1.1730 0.4148 33352TIP3 OH265160 4.469 7.141 11.436 0.1007 0.0279 0.1217 33352TIP3 H165161 4.421 7.094 11.369 0.8234 -0.0501 -0.3573 33352TIP3 H265162 4.495 7.223 11.394 0.1835 0.1701 0.4443 33353TIP3 OH265163 5.496 8.062 11.859 -0.7311 -0.8232 -0.2175 33353TIP3 H165164 5.491 8.074 11.764 -1.8280 -2.6029 -0.4227 33353TIP3 H265165 5.563 7.994 11.871 0.0510 0.0217 0.3801 33354TIP3 OH265166 5.523 9.892 3.240 0.5352 -0.8430 -0.0167 33354TIP3 H165167 5.458 9.826 3.217 -0.0892 0.3042 -1.7675 33354TIP3 H265168 5.545 9.934 3.157 0.1627 1.8106 1.1049 33355TIP3 OH265169 11.962 7.792 4.425 0.1185 -0.6256 0.6268 33355TIP3 H165170 11.972 7.713 4.479 1.6605 -0.6756 0.3139 33355TIP3 H265171 12.042 7.841 4.440 -0.3395 0.3579 -0.0609 33356TIP3 OH265172 6.136 0.789 9.548 -0.3804 0.1711 0.2692 33356TIP3 H165173 6.114 0.874 9.587 -2.5451 -0.1255 -0.1821 33356TIP3 H265174 6.195 0.811 9.476 -1.3100 1.3775 -0.1619 33357TIP3 OH265175 0.371 2.287 0.416 0.4628 -0.0671 -0.4317 33357TIP3 H165176 0.358 2.350 0.487 -1.3303 -1.1204 0.2350 33357TIP3 H265177 0.352 2.202 0.455 0.5105 -0.7866 -1.8897 33358TIP3 OH265178 4.978 4.172 10.680 -0.0821 0.3192 -0.3508 33358TIP3 H165179 4.968 4.267 10.672 -0.1815 0.3737 0.3346 33358TIP3 H265180 4.998 4.143 10.591 1.5987 1.1837 -0.3079 33359TIP3 OH265181 8.218 8.343 10.180 -0.0857 0.6278 0.2150 33359TIP3 H165182 8.299 8.342 10.232 1.0104 -1.1642 -1.3839 33359TIP3 H265183 8.152 8.380 10.239 1.0830 -1.1786 2.8735 33360TIP3 OH265184 2.557 11.176 10.380 -0.2371 -0.2587 -0.3821 33360TIP3 H165185 2.570 11.087 10.347 2.2495 0.3200 -1.1578 33360TIP3 H265186 2.618 11.184 10.453 -0.5466 0.7470 -0.2189 33361TIP3 OH265187 0.287 7.926 9.230 0.4642 0.3425 0.3056 33361TIP3 H165188 0.322 8.003 9.185 0.7729 0.1453 0.2065 33361TIP3 H265189 0.197 7.949 9.250 0.3314 0.4379 -0.3990 33362TIP3 OH265190 10.338 1.266 1.941 0.0150 -0.8287 0.0502 33362TIP3 H165191 10.288 1.195 1.981 -1.8766 0.2425 -0.2685 33362TIP3 H265192 10.308 1.345 1.987 1.0640 -0.0853 -0.5010 33363TIP3 OH265193 10.478 11.707 9.489 -0.1582 -0.1044 0.2293 33363TIP3 H165194 10.487 11.754 9.406 2.2884 1.3784 1.2188 33363TIP3 H265195 10.521 11.764 9.553 1.2236 -2.7919 1.8836 33364TIP3 OH265196 4.364 3.989 3.282 -0.1738 0.2740 0.0670 33364TIP3 H165197 4.347 4.061 3.343 -0.2813 -0.3624 0.8050 33364TIP3 H265198 4.458 3.991 3.268 -0.1011 0.2152 0.5287 33365TIP3 OH265199 0.370 5.421 0.508 0.0770 0.3701 0.3072 33365TIP3 H165200 0.354 5.353 0.442 0.4018 -0.6843 1.2646 33365TIP3 H265201 0.320 5.391 0.585 -0.7116 1.8364 0.3869 33366TIP3 OH265202 5.202 8.831 2.077 -0.3804 0.4475 -0.1135 33366TIP3 H165203 5.130 8.777 2.045 0.3122 -0.7470 0.2800 33366TIP3 H265204 5.165 8.879 2.152 -0.6115 -0.6321 0.4835 33367TIP3 OH265205 9.277 11.730 10.678 0.4019 0.2069 -0.9766 33367TIP3 H165206 9.322 11.730 10.593 -2.3757 1.1777 -2.5958 33367TIP3 H265207 9.195 11.684 10.662 0.1920 -0.4346 1.4970 33368TIP3 OH265208 3.329 2.103 4.637 0.0543 0.1776 0.3726 33368TIP3 H165209 3.345 2.135 4.548 -0.3363 -0.5366 0.0332 33368TIP3 H265210 3.300 2.181 4.686 2.1968 1.0039 0.4175 33369TIP3 OH265211 2.154 6.769 12.544 -0.4442 0.1713 -0.4854 33369TIP3 H165212 2.072 6.802 12.582 -1.2849 -0.3739 -1.7536 33369TIP3 H265213 2.206 6.848 12.528 -1.1261 0.6250 -0.5472 33370TIP3 OH265214 7.826 5.924 10.363 -0.2944 0.2846 0.3596 33370TIP3 H165215 7.865 5.862 10.302 -1.2089 0.2384 -0.1950 33370TIP3 H265216 7.900 5.958 10.414 0.2581 -1.0062 0.4498 33371TIP3 OH265217 5.364 7.991 12.102 -0.0442 0.3264 0.0019 33371TIP3 H165218 5.395 8.033 12.023 0.3919 -0.2921 -0.1609 33371TIP3 H265219 5.380 7.898 12.088 2.5341 0.3671 1.8550 33372TIP3 OH265220 5.424 1.275 2.381 -0.2332 0.4672 -0.2572 33372TIP3 H165221 5.447 1.332 2.308 -1.2588 0.8815 -0.2863 33372TIP3 H265222 5.400 1.335 2.452 -0.9550 0.0799 -0.1627 33373TIP3 OH265223 2.894 2.620 0.522 -0.4257 -0.3438 -0.1417 33373TIP3 H165224 2.981 2.586 0.542 0.2245 0.7799 -0.9373 33373TIP3 H265225 2.834 2.563 0.571 0.8058 -0.4347 1.3377 33374TIP3 OH265226 11.945 4.241 1.032 -0.5639 0.6913 0.4384 33374TIP3 H165227 11.900 4.182 0.971 0.7586 0.1280 -0.0352 33374TIP3 H265228 11.875 4.275 1.088 -1.9112 1.5548 -1.6312 33375TIP3 OH265229 5.790 8.173 11.009 -0.0404 -0.5308 0.4886 33375TIP3 H165230 5.813 8.082 11.027 -0.2877 -0.5697 0.6208 33375TIP3 H265231 5.858 8.224 11.054 -0.9034 -0.6189 1.9754 33376TIP3 OH265232 7.165 9.771 11.409 -0.3415 -0.2343 0.4497 33376TIP3 H165233 7.236 9.811 11.360 -2.0515 1.9968 -0.3745 33376TIP3 H265234 7.142 9.835 11.476 0.3221 -2.1831 2.6815 33377TIP3 OH265235 3.012 9.357 3.292 -0.5267 0.6829 0.1676 33377TIP3 H165236 2.959 9.342 3.370 -1.2730 -1.1781 -0.6448 33377TIP3 H265237 3.091 9.305 3.307 -0.5694 0.5060 -0.2054 33378TIP3 OH265238 7.118 8.735 13.701 0.2236 -0.0158 0.4627 33378TIP3 H165239 7.067 8.666 13.659 1.8773 -0.6155 -0.6778 33378TIP3 H265240 7.062 8.812 13.698 -0.5354 -0.5896 -0.9346 33379TIP3 OH265241 8.411 11.208 0.965 -0.1086 0.1338 0.4364 33379TIP3 H165242 8.346 11.237 0.901 -0.6304 0.5860 1.1577 33379TIP3 H265243 8.446 11.290 1.000 -0.0279 -0.1162 0.9302 33380TIP3 OH265244 9.770 4.997 13.353 0.0637 0.1106 -0.2351 33380TIP3 H165245 9.830 5.026 13.284 1.1549 -1.1571 0.1458 33380TIP3 H265246 9.826 4.956 13.419 -1.0079 0.8804 1.2130 33381TIP3 OH265247 4.287 4.008 4.946 0.4872 0.3213 0.2944 33381TIP3 H165248 4.274 4.034 5.038 0.8088 -0.8772 0.6975 33381TIP3 H265249 4.373 3.967 4.945 -0.0490 -0.8263 -0.2744 33382TIP3 OH265250 7.550 4.400 10.083 -0.0741 0.3902 -0.5478 33382TIP3 H165251 7.466 4.401 10.037 0.9690 -0.4122 -2.5981 33382TIP3 H265252 7.555 4.485 10.126 -1.5774 0.7755 -1.0702 33383TIP3 OH265253 3.474 2.869 5.689 -0.1463 -0.4276 0.4942 33383TIP3 H165254 3.552 2.884 5.637 -0.4154 -0.5177 0.0552 33383TIP3 H265255 3.494 2.791 5.740 -0.0445 -0.6090 0.1830 33384TIP3 OH265256 7.091 9.506 2.299 0.1239 -0.8236 -0.5827 33384TIP3 H165257 7.029 9.565 2.342 -0.0567 -2.1833 1.1343 33384TIP3 H265258 7.131 9.457 2.371 3.1114 -0.1295 -1.6372 33385TIP3 OH265259 9.317 11.954 11.429 -0.4537 0.2131 0.0421 33385TIP3 H165260 9.250 11.933 11.494 0.4805 -0.8018 0.7291 33385TIP3 H265261 9.390 11.987 11.481 0.3221 -0.6353 -0.4778 33386TIP3 OH265262 5.560 5.236 3.852 0.4310 -0.3637 -0.7306 33386TIP3 H165263 5.573 5.163 3.913 -0.5992 -0.4103 -0.5573 33386TIP3 H265264 5.613 5.307 3.888 -0.8262 -0.1137 0.7198 33387TIP3 OH265265 1.588 1.573 1.984 -0.1587 -0.2019 -0.0260 33387TIP3 H165266 1.640 1.643 2.024 -0.3594 -0.9977 1.6794 33387TIP3 H265267 1.641 1.494 1.994 -1.6877 -1.0703 1.9160 33388TIP3 OH265268 3.553 8.649 5.058 -0.0725 0.2095 -0.1800 33388TIP3 H165269 3.624 8.589 5.082 0.4703 1.2523 0.9435 33388TIP3 H265270 3.493 8.644 5.132 -0.8448 -0.1365 -0.8146 33389TIP3 OH265271 10.755 6.325 5.405 0.2344 0.6205 -0.2651 33389TIP3 H165272 10.815 6.399 5.405 -0.2747 1.0448 -0.1695 33389TIP3 H265273 10.671 6.362 5.433 -0.7405 0.5959 -2.8434 33390TIP3 OH265274 9.306 0.275 9.552 0.0918 -0.0633 0.0630 33390TIP3 H165275 9.223 0.320 9.538 -0.3250 -0.9841 -0.5562 33390TIP3 H265276 9.308 0.257 9.646 0.7490 2.1060 0.5067 33391TIP3 OH265277 9.089 9.745 12.305 0.2755 0.4525 -0.2939 33391TIP3 H165278 9.163 9.728 12.363 -1.2237 -0.8485 1.3953 33391TIP3 H265279 9.037 9.810 12.352 -0.3115 0.3738 -0.8204 33392TIP3 OH265280 5.221 3.996 0.774 0.8913 -0.0676 -0.3286 33392TIP3 H165281 5.261 3.949 0.846 0.3292 0.0041 0.0388 33392TIP3 H265282 5.238 3.942 0.697 -0.0458 -1.0609 0.1322 33393TIP3 OH265283 10.957 11.573 3.113 0.2525 0.3577 -0.4570 33393TIP3 H165284 10.904 11.633 3.060 0.5803 -0.5789 -1.9111 33393TIP3 H265285 10.894 11.512 3.151 0.1079 0.3861 -0.6493 33394TIP3 OH265286 12.143 4.307 3.094 0.0445 -0.3408 -0.4673 33394TIP3 H165287 12.104 4.221 3.100 -0.8757 0.1217 0.4291 33394TIP3 H265288 12.172 4.327 3.183 -1.4040 1.0045 -0.2488 33395TIP3 OH265289 2.888 4.108 14.118 -0.5271 0.0526 0.3219 33395TIP3 H165290 2.912 4.155 14.198 -1.5859 -0.9359 1.2533 33395TIP3 H265291 2.943 4.030 14.120 -0.2581 0.2293 -0.1413 33396TIP3 OH265292 8.369 8.194 0.534 0.5128 0.0758 -0.1642 33396TIP3 H165293 8.366 8.105 0.569 -2.6246 0.3345 0.5490 33396TIP3 H265294 8.372 8.250 0.612 0.9167 0.6192 -0.5619 33397TIP3 OH265295 0.415 5.029 10.803 0.2800 0.3657 -0.1456 33397TIP3 H165296 0.437 4.939 10.825 0.9711 0.3408 -0.8798 33397TIP3 H265297 0.350 5.055 10.868 1.1664 -0.1712 0.9967 33398TIP3 OH265298 0.364 8.728 1.833 0.1861 0.3936 -0.2068 33398TIP3 H165299 0.289 8.787 1.841 -2.1954 -2.4034 -0.0312 33398TIP3 H265300 0.440 8.784 1.841 -1.8724 3.3770 0.0416 33399TIP3 OH265301 3.105 2.735 10.452 -0.4149 -0.6743 -0.4079 33399TIP3 H165302 3.103 2.719 10.357 -0.2355 -1.0484 -0.3532 33399TIP3 H265303 3.185 2.785 10.466 0.9705 -2.8083 -0.1532 33400TIP3 OH265304 3.281 11.353 6.172 0.3354 -0.1328 0.0320 33400TIP3 H165305 3.199 11.327 6.129 -0.0245 1.8104 -0.6065 33400TIP3 H265306 3.322 11.271 6.199 -0.8608 -1.2646 -1.4170 33401TIP3 OH265307 9.707 8.152 12.818 0.0677 0.0350 0.5870 33401TIP3 H165308 9.802 8.155 12.804 0.0256 -2.0257 -0.5089 33401TIP3 H265309 9.696 8.174 12.911 1.6501 -0.0068 0.8137 33402TIP3 OH265310 6.145 10.675 0.103 -0.3139 -0.0931 0.7515 33402TIP3 H165311 6.162 10.615 0.176 -1.9459 -0.3098 1.0070 33402TIP3 H265312 6.230 10.689 0.062 0.3035 -1.6192 1.4415 33403TIP3 OH265313 12.025 3.467 2.836 0.1078 0.0266 0.0457 33403TIP3 H165314 12.102 3.490 2.887 0.1657 0.5574 -0.2667 33403TIP3 H265315 11.952 3.509 2.882 0.0760 -0.0213 0.0399 33404TIP3 OH265316 8.302 0.938 13.852 0.5697 -0.0122 -0.1013 33404TIP3 H165317 8.251 0.903 13.926 -0.3549 0.5113 -0.4730 33404TIP3 H265318 8.389 0.899 13.863 0.6879 0.6561 1.6995 33405TIP3 OH265319 11.928 1.254 4.006 0.4965 -0.2693 0.2916 33405TIP3 H165320 11.846 1.276 3.962 2.1164 2.0597 -1.8067 33405TIP3 H265321 11.951 1.168 3.973 -0.3235 -0.2544 -0.3431 33406TIP3 OH265322 1.797 8.039 12.225 -0.3640 -0.3562 0.9345 33406TIP3 H165323 1.808 7.975 12.155 -2.1716 0.7133 -0.4049 33406TIP3 H265324 1.882 8.041 12.270 1.1635 -0.4054 -1.7857 33407TIP3 OH265325 6.440 9.177 12.761 -0.1941 0.1171 -0.1463 33407TIP3 H165326 6.359 9.178 12.811 -1.0953 -0.3107 -1.5469 33407TIP3 H265327 6.466 9.269 12.756 -0.8606 0.3154 -0.0952 33408TIP3 OH265328 5.617 10.023 9.343 -0.1627 -0.1506 0.2965 33408TIP3 H165329 5.579 9.936 9.358 -0.4477 0.1891 1.7557 33408TIP3 H265330 5.656 10.018 9.256 -3.4479 -0.5902 -1.3295 33409TIP3 OH265331 1.990 3.369 1.067 0.1195 -0.1299 -0.6426 33409TIP3 H165332 1.927 3.304 1.035 -0.1762 0.0354 -0.3896 33409TIP3 H265333 1.944 3.452 1.063 0.4002 0.0263 -0.6780 33410TIP3 OH265334 6.893 0.924 12.936 0.5566 -0.8619 0.3903 33410TIP3 H165335 6.928 0.844 12.897 0.4575 -0.8460 0.2666 33410TIP3 H265336 6.804 0.931 12.900 0.8173 -0.3065 -0.1723 33411TIP3 OH265337 5.782 3.477 12.706 -0.1286 -0.5382 0.5635 33411TIP3 H165338 5.740 3.517 12.630 1.0450 -1.9854 -0.9398 33411TIP3 H265339 5.747 3.388 12.708 1.7960 -1.3629 0.0463 33412TIP3 OH265340 1.915 5.033 12.153 -0.0188 -0.0872 -0.1271 33412TIP3 H165341 1.828 5.068 12.136 0.1872 0.2773 -0.4574 33412TIP3 H265342 1.940 4.989 12.071 0.1896 -0.0122 -0.1050 33413TIP3 OH265343 6.165 0.882 0.991 0.2080 -0.2986 -0.1746 33413TIP3 H165344 6.230 0.909 0.926 -0.3813 -1.2425 -1.1732 33413TIP3 H265345 6.157 0.958 1.049 -1.2549 1.6480 -2.7522 33414TIP3 OH265346 4.795 4.538 0.357 -0.9020 -0.4382 -0.2976 33414TIP3 H165347 4.801 4.557 0.451 -1.0834 -0.9561 -0.1793 33414TIP3 H265348 4.844 4.609 0.316 0.0445 -0.7507 0.2469 33415TIP3 OH265349 1.072 5.715 1.602 -0.0812 0.1749 0.2756 33415TIP3 H165350 1.100 5.636 1.557 1.7804 -0.7172 2.7807 33415TIP3 H265351 1.062 5.688 1.693 0.8064 2.8426 1.2484 33416TIP3 OH265352 6.943 11.488 1.626 0.0794 -0.3304 -0.1414 33416TIP3 H165353 7.018 11.493 1.686 -1.2578 -0.4560 1.6114 33416TIP3 H265354 6.873 11.448 1.677 -0.9607 -1.0565 -2.0074 33417TIP3 OH265355 7.664 5.557 10.936 0.2519 -0.0157 0.0992 33417TIP3 H165356 7.603 5.611 10.986 1.4568 0.9811 0.5357 33417TIP3 H265357 7.655 5.588 10.846 -0.1964 -0.1753 0.0865 33418TIP3 OH265358 3.414 3.495 3.748 0.3307 0.6105 0.0705 33418TIP3 H165359 3.362 3.415 3.737 0.6129 0.2679 1.1098 33418TIP3 H265360 3.496 3.477 3.701 -0.9791 1.7221 -2.8931 33419TIP3 OH265361 8.858 11.658 2.764 -0.3145 0.3832 -0.0247 33419TIP3 H165362 8.795 11.588 2.746 0.9434 -0.7192 -0.3297 33419TIP3 H265363 8.919 11.620 2.828 0.3603 1.2333 -0.1364 33420TIP3 OH265364 7.470 1.757 10.948 0.0559 -0.4528 0.4209 33420TIP3 H165365 7.519 1.808 11.012 0.4027 -0.9925 0.5929 33420TIP3 H265366 7.386 1.802 10.941 -0.2061 -0.7158 1.6811 33421TIP3 OH265367 1.077 2.922 4.323 0.0071 0.1203 0.2323 33421TIP3 H165368 1.040 2.917 4.411 -0.7013 1.6565 0.0568 33421TIP3 H265369 1.033 2.851 4.275 0.4984 -0.8152 1.1207 33422TIP3 OH265370 0.968 1.698 11.764 -0.9787 0.0212 -0.6239 33422TIP3 H165371 0.873 1.685 11.761 -0.9523 -0.0962 -1.1244 33422TIP3 H265372 0.984 1.740 11.849 -1.1510 -2.4551 0.7173 33423TIP3 OH265373 2.639 5.180 3.285 0.0941 0.5674 0.3392 33423TIP3 H165374 2.559 5.192 3.233 -0.0676 1.0123 0.6875 33423TIP3 H265375 2.683 5.106 3.243 0.0611 1.0402 -0.5405 33424TIP3 OH265376 3.017 2.420 3.346 0.3838 -0.4300 -0.1931 33424TIP3 H165377 3.078 2.487 3.375 1.3747 -1.5176 0.2830 33424TIP3 H265378 2.933 2.445 3.386 0.4325 1.1605 -0.9881 33425TIP3 OH265379 8.634 3.564 1.899 0.0002 -0.0034 0.2424 33425TIP3 H165380 8.709 3.535 1.951 0.6399 -0.7870 -1.0843 33425TIP3 H265381 8.667 3.569 1.809 -1.2729 0.6352 -0.2187 33426TIP3 OH265382 8.801 4.553 1.849 -0.3243 0.3770 -0.4140 33426TIP3 H165383 8.822 4.516 1.935 -1.2230 1.7247 0.4258 33426TIP3 H265384 8.722 4.506 1.822 -1.8524 1.9965 0.9499 33427TIP3 OH265385 6.899 6.009 5.817 -0.1533 -0.3737 -0.4718 33427TIP3 H165386 6.807 6.002 5.793 -0.3953 0.9807 -0.0244 33427TIP3 H265387 6.911 5.943 5.885 -0.9014 -0.3015 -0.2545 33428TIP3 OH265388 3.066 8.663 11.130 0.2289 0.1180 -0.0958 33428TIP3 H165389 3.039 8.583 11.084 -0.6177 -0.2070 0.9195 33428TIP3 H265390 3.042 8.647 11.221 0.3267 1.4155 0.1772 33429TIP3 OH265391 5.612 0.311 3.806 0.6504 -0.8166 -0.1279 33429TIP3 H165392 5.536 0.364 3.780 0.5235 -1.6061 -1.5225 33429TIP3 H265393 5.683 0.374 3.816 -0.3746 0.0894 2.2805 33430TIP3 OH265394 0.084 9.952 13.464 -0.5126 0.6725 -0.1638 33430TIP3 H165395 12.258 9.990 13.473 -0.0246 2.2336 -1.4692 33430TIP3 H265396 0.093 9.894 13.540 -1.7349 2.3532 1.3523 33431TIP3 OH265397 8.686 8.855 13.971 -0.0495 -0.1923 -0.2042 33431TIP3 H165398 8.615 8.854 14.035 0.0342 2.4246 0.0369 33431TIP3 H265399 8.747 8.787 14.001 -0.9910 -0.4064 1.3139 33432TIP3 OH265400 1.405 12.187 3.068 -0.4951 0.1033 -0.2037 33432TIP3 H165401 1.314 12.166 3.050 -0.3748 -0.5297 -0.1060 33432TIP3 H265402 1.449 12.102 3.069 -0.1789 0.2631 1.2769 33433TIP3 OH265403 0.307 3.034 4.614 0.2480 1.0948 0.4742 33433TIP3 H165404 0.379 3.002 4.560 0.6842 -0.5727 1.9525 33433TIP3 H265405 0.269 2.955 4.652 -3.7045 1.6895 -1.7653 33434TIP3 OH265406 7.887 1.484 12.658 -0.2047 -0.2835 -0.3743 33434TIP3 H165407 7.953 1.437 12.709 0.1700 0.3466 -0.2674 33434TIP3 H265408 7.921 1.482 12.568 0.5233 0.9759 -0.1491 33435TIP3 OH265409 12.114 10.329 0.300 0.5145 -0.0898 -0.0654 33435TIP3 H165410 12.026 10.318 0.265 -0.1266 -4.0361 2.2329 33435TIP3 H265411 12.171 10.309 0.226 -0.4787 1.3252 -1.2711 33436TIP3 OH265412 5.693 6.904 9.917 -0.0901 -0.0116 -0.1348 33436TIP3 H165413 5.688 6.993 9.953 -2.6388 0.2408 -0.8894 33436TIP3 H265414 5.618 6.859 9.955 0.4107 -1.4547 -0.7822 33437TIP3 OH265415 0.482 4.344 11.588 0.4448 0.3563 -0.4487 33437TIP3 H165416 0.407 4.402 11.600 -1.1730 -1.1933 -2.3192 33437TIP3 H265417 0.539 4.392 11.527 0.8222 1.3445 0.6273 33438TIP3 OH265418 0.179 7.646 3.906 -0.1940 0.2707 0.3239 33438TIP3 H165419 0.092 7.611 3.888 -0.3170 0.6313 0.2087 33438TIP3 H265420 0.230 7.623 3.828 -0.5470 1.2366 -0.1994 33439TIP3 OH265421 8.392 2.273 3.400 -0.3110 0.3221 -0.5767 33439TIP3 H165422 8.351 2.261 3.486 -0.1719 -0.2678 -0.5918 33439TIP3 H265423 8.486 2.279 3.419 -0.4391 5.9389 0.0025 33440TIP3 OH265424 2.063 4.082 3.907 -0.4225 -0.2969 -0.5529 33440TIP3 H165425 2.144 4.112 3.949 -0.9953 -0.7364 0.9370 33440TIP3 H265426 2.079 4.093 3.814 1.0679 0.3500 -0.2545 33441TIP3 OH265427 2.652 4.021 2.394 0.1213 0.5361 -0.2856 33441TIP3 H165428 2.729 4.059 2.353 0.1413 -1.8441 -2.7429 33441TIP3 H265429 2.687 3.962 2.461 0.3700 0.4353 -0.5059 33442TIP3 OH265430 3.153 4.576 1.885 -0.7204 0.7403 0.4728 33442TIP3 H165431 3.152 4.484 1.911 -0.1926 0.2993 -0.9974 33442TIP3 H265432 3.064 4.607 1.901 -0.6566 0.2569 1.8829 33443TIP3 OH265433 3.344 10.506 13.652 -0.2790 0.4151 0.5479 33443TIP3 H165434 3.392 10.424 13.665 0.4634 0.4492 -1.6727 33443TIP3 H265435 3.403 10.561 13.602 -1.8330 1.2680 -0.4356 33444TIP3 OH265436 2.808 9.715 12.080 -0.3925 0.8964 0.2840 33444TIP3 H165437 2.872 9.683 12.016 -1.7817 0.7593 -1.0958 33444TIP3 H265438 2.775 9.636 12.122 0.5946 0.9924 1.3012 33445TIP3 OH265439 4.616 2.277 2.877 0.3344 -0.3692 0.1796 33445TIP3 H165440 4.659 2.228 2.807 0.4391 -0.2684 0.1727 33445TIP3 H265441 4.652 2.365 2.870 -0.2631 -0.1497 -0.1494 33446TIP3 OH265442 8.570 3.460 2.173 0.3045 -0.2509 -0.5646 33446TIP3 H165443 8.545 3.528 2.111 0.9946 1.6361 1.1367 33446TIP3 H265444 8.487 3.416 2.194 -0.0689 -0.3555 -2.1057 33447TIP3 OH265445 1.031 2.040 11.745 0.3748 -0.1895 -0.0343 33447TIP3 H165446 1.019 2.012 11.836 -0.0596 -0.5701 -0.2070 33447TIP3 H265447 1.072 1.965 11.702 1.0270 0.1674 -0.0418 33448TIP3 OH265448 7.776 9.295 10.670 -0.5682 0.6829 0.1744 33448TIP3 H165449 7.795 9.273 10.761 -2.2740 -0.9573 0.2103 33448TIP3 H265450 7.745 9.385 10.674 -2.2305 0.1236 1.5367 33449TIP3 OH265451 8.058 8.044 2.101 -0.3228 -0.2508 0.5867 33449TIP3 H165452 8.138 7.991 2.107 0.0278 0.1608 -0.2257 33449TIP3 H265453 8.039 8.069 2.191 0.4185 -0.4270 0.8004 33450TIP3 OH265454 10.164 9.793 10.574 -0.1141 -0.1440 0.3799 33450TIP3 H165455 10.203 9.856 10.513 -0.8797 0.7651 0.8104 33450TIP3 H265456 10.214 9.713 10.559 1.1311 0.6498 0.0724 33451TIP3 OH265457 4.517 1.293 1.051 0.4425 0.0828 0.4287 33451TIP3 H165458 4.473 1.377 1.041 -1.3620 -0.8328 0.2781 33451TIP3 H265459 4.455 1.239 1.101 -0.4360 -2.4873 -2.9960 33452TIP3 OH265460 9.935 8.312 13.125 0.0987 0.5780 -0.1467 33452TIP3 H165461 9.842 8.298 13.143 0.2477 -0.7983 -0.2801 33452TIP3 H265462 9.980 8.263 13.195 0.7006 0.2215 -0.7695 33453TIP3 OH265463 9.760 10.280 3.185 0.4513 0.1371 0.4993 33453TIP3 H165464 9.823 10.348 3.163 -0.3136 0.5433 -0.4853 33453TIP3 H265465 9.674 10.322 3.176 0.0059 -0.5777 1.2243 33454TIP3 OH265466 4.822 8.452 13.013 1.0699 -0.2254 0.4373 33454TIP3 H165467 4.736 8.474 13.048 1.4176 0.6014 0.7975 33454TIP3 H265468 4.822 8.356 13.009 -0.0425 -0.2160 -0.0390 33455TIP3 OH265469 11.652 6.619 10.001 0.0444 0.0681 0.5535 33455TIP3 H165470 11.639 6.669 10.083 2.6038 0.3992 0.8392 33455TIP3 H265471 11.633 6.529 10.025 -0.6917 0.3613 1.1159 33456TIP3 OH265472 5.552 2.434 9.205 -0.8582 0.4230 0.3164 33456TIP3 H165473 5.598 2.359 9.168 -1.5720 -1.5214 3.0045 33456TIP3 H265474 5.621 2.489 9.242 -0.3429 1.0577 -1.4851 33457TIP3 OH265475 8.361 1.393 9.318 0.0260 -0.1621 -0.4212 33457TIP3 H165476 8.403 1.309 9.302 0.5223 -0.4911 2.2349 33457TIP3 H265477 8.343 1.427 9.230 0.5741 -2.6192 -1.5899 33458TIP3 OH265478 3.156 5.459 12.734 0.0207 0.2267 -0.3083 33458TIP3 H165479 3.107 5.486 12.812 -0.3477 1.9841 -1.1018 33458TIP3 H265480 3.112 5.504 12.662 0.9740 -0.5679 -1.4141 33459TIP3 OH265481 5.273 10.739 2.558 0.1482 0.1786 -0.2264 33459TIP3 H165482 5.341 10.789 2.512 0.2484 1.1167 0.8860 33459TIP3 H265483 5.191 10.773 2.522 0.2215 0.9997 0.3473 33460TIP3 OH265484 10.377 4.845 13.276 -0.0861 0.7139 0.4440 33460TIP3 H165485 10.463 4.816 13.304 -0.7780 -0.7669 1.1249 33460TIP3 H265486 10.389 4.876 13.186 1.0016 -0.1610 0.2827 33461TIP3 OH265487 12.153 3.251 10.585 0.3500 -0.2253 0.3106 33461TIP3 H165488 12.228 3.265 10.644 0.7904 1.7952 -0.6378 33461TIP3 H265489 12.076 3.265 10.640 0.5979 -2.6157 1.3698 33462TIP3 OH265490 3.919 4.001 12.542 -0.3895 -0.6664 -0.0485 33462TIP3 H165491 3.986 4.067 12.559 -0.4405 -1.1162 2.0831 33462TIP3 H265492 3.951 3.955 12.464 2.5236 -1.7944 1.6715 33463TIP3 OH265493 11.196 2.595 10.666 -0.2216 -0.0190 0.8487 33463TIP3 H165494 11.143 2.575 10.743 -0.7097 -2.1992 -0.0079 33463TIP3 H265495 11.286 2.585 10.696 -0.4103 -2.8513 0.7443 33464TIP3 OH265496 4.738 2.333 11.794 0.4491 0.2316 -0.3773 33464TIP3 H165497 4.736 2.417 11.749 0.0674 -0.7585 -2.3112 33464TIP3 H265498 4.664 2.337 11.855 -0.8014 0.6128 -1.8431 33465TIP3 OH265499 1.085 3.575 8.557 -0.6093 0.4050 0.0234 33465TIP3 H165500 0.992 3.564 8.535 -0.1708 -0.4949 -1.5922 33465TIP3 H265501 1.103 3.667 8.538 -1.2791 0.7298 0.8849 33466TIP3 OH265502 8.815 9.806 11.889 -0.1957 0.0110 1.0030 33466TIP3 H165503 8.894 9.796 11.942 0.4634 2.7068 0.6913 33466TIP3 H265504 8.844 9.790 11.799 -0.0203 0.8163 0.9088 33467TIP3 OH265505 10.532 0.554 13.881 -0.0664 -0.2281 0.0919 33467TIP3 H165506 10.472 0.614 13.836 -0.8435 -0.6149 0.5893 33467TIP3 H265507 10.537 0.478 13.824 -0.7979 -0.5843 0.4853 33468TIP3 OH265508 11.633 9.088 2.824 0.0349 0.3140 0.0247 33468TIP3 H165509 11.583 9.170 2.829 -0.4340 -0.0225 0.9715 33468TIP3 H265510 11.670 9.077 2.911 -0.4859 -0.8419 0.1175 33469TIP3 OH265511 4.455 5.762 13.648 -0.4317 -0.0654 0.2864 33469TIP3 H165512 4.429 5.709 13.723 -0.7434 -1.0472 -0.5019 33469TIP3 H265513 4.397 5.839 13.653 -1.7992 -1.0317 -0.0266 33470TIP3 OH265514 8.166 7.797 9.210 -0.7832 1.0658 -0.7782 33470TIP3 H165515 8.154 7.779 9.117 -3.0832 1.6821 -0.6571 33470TIP3 H265516 8.081 7.777 9.249 -0.8130 3.7198 0.7087 33471TIP3 OH265517 4.468 10.232 4.583 0.1817 -0.3678 -0.2804 33471TIP3 H165518 4.505 10.159 4.633 3.9691 1.0227 -0.7876 33471TIP3 H265519 4.525 10.306 4.603 -2.3316 2.0139 -1.3471 33472TIP3 OH265520 3.543 0.810 4.977 -0.1731 0.2483 0.5743 33472TIP3 H165521 3.554 0.808 5.072 -0.2412 1.1674 0.6180 33472TIP3 H265522 3.480 0.881 4.962 -0.5078 -0.1829 -0.1294 33473TIP3 OH265523 0.958 1.105 11.822 0.1942 0.7518 -0.2186 33473TIP3 H165524 0.937 1.077 11.733 -1.9032 1.9138 -0.1608 33473TIP3 H265525 1.051 1.084 11.833 0.0122 -1.2130 -1.9599 33474TIP3 OH265526 8.450 3.083 9.075 0.4384 -0.1940 -0.5350 33474TIP3 H165527 8.396 3.134 9.136 0.1143 -0.1984 -0.8221 33474TIP3 H265528 8.391 3.058 9.005 0.6629 -0.7450 -0.5332 33475TIP3 OH265529 11.047 1.388 1.193 -0.7859 0.1744 0.5623 33475TIP3 H165530 11.126 1.417 1.238 0.5780 -0.2424 -1.4159 33475TIP3 H265531 11.005 1.469 1.162 -0.4807 0.3478 0.6043 33476TIP3 OH265532 6.949 7.778 12.471 0.5441 -1.0114 0.5959 33476TIP3 H165533 6.855 7.764 12.483 0.4448 0.2269 1.4935 33476TIP3 H265534 6.987 7.756 12.557 0.8870 -0.1748 0.6707 33477TIP3 OH265535 5.101 2.187 9.185 0.0327 0.3578 0.1080 33477TIP3 H165536 5.050 2.129 9.128 -0.0136 0.0182 0.4946 33477TIP3 H265537 5.174 2.134 9.215 0.4477 0.7527 -0.1951 33478TIP3 OH265538 3.174 5.348 10.439 0.3724 -0.3753 0.0761 33478TIP3 H165539 3.139 5.315 10.522 0.3585 -2.3145 -0.6442 33478TIP3 H265540 3.255 5.392 10.463 0.4475 -1.0427 1.1099 33479TIP3 OH265541 8.618 2.960 1.494 0.4673 -0.1226 -0.5997 33479TIP3 H165542 8.557 2.957 1.567 1.2072 1.3678 0.1303 33479TIP3 H265543 8.565 2.939 1.417 -0.5381 -0.7189 0.2336 33480TIP3 OH265544 9.054 7.587 13.006 0.0830 0.4405 0.1894 33480TIP3 H165545 9.029 7.509 12.957 -1.1807 1.4402 -0.8391 33480TIP3 H265546 8.984 7.599 13.070 0.0778 0.9255 0.0976 33481TIP3 OH265547 3.952 8.707 12.981 -0.5594 -0.5055 0.5855 33481TIP3 H165548 3.861 8.697 12.951 -0.4892 0.0819 0.1536 33481TIP3 H265549 3.959 8.800 13.005 -0.5521 -0.9055 2.2711 33482TIP3 OH265550 6.939 2.454 0.625 0.1281 -0.8228 -0.1183 33482TIP3 H165551 6.916 2.538 0.665 2.4044 -0.2622 0.1717 33482TIP3 H265552 6.914 2.389 0.690 0.1625 -0.2163 0.5097 33483TIP3 OH265553 10.092 7.525 0.445 -0.3691 0.4545 -0.2266 33483TIP3 H165554 10.184 7.541 0.427 -0.2170 -0.4355 -0.2932 33483TIP3 H265555 10.060 7.606 0.484 1.0332 -0.0310 2.1101 33484TIP3 OH265556 11.807 9.820 0.105 -0.0396 0.2288 -0.4222 33484TIP3 H165557 11.793 9.744 0.048 -0.4498 0.0293 -0.0637 33484TIP3 H265558 11.902 9.820 0.120 -0.0197 -0.1478 -0.5196 33485TIP3 OH265559 4.292 9.641 2.957 0.1653 0.9639 -0.2487 33485TIP3 H165560 4.261 9.587 2.884 2.2944 0.1364 -0.6121 33485TIP3 H265561 4.308 9.727 2.917 0.4024 0.7857 -0.5425 33486TIP3 OH265562 2.230 2.691 4.351 -0.4328 -0.0197 -0.3139 33486TIP3 H165563 2.228 2.627 4.280 1.4528 -1.1370 0.5732 33486TIP3 H265564 2.246 2.775 4.307 2.2546 -0.8757 -1.1922 33487TIP3 OH265565 6.682 6.417 11.958 0.1369 0.7377 0.4852 33487TIP3 H165566 6.709 6.381 11.874 -2.3172 0.9941 -0.4696 33487TIP3 H265567 6.673 6.511 11.943 -2.0496 0.5639 0.4856 33488TIP3 OH265568 6.661 10.445 2.645 0.3041 -0.1007 0.6779 33488TIP3 H165569 6.629 10.492 2.568 0.2654 -1.9958 -0.5296 33488TIP3 H265570 6.589 10.452 2.708 -0.9721 -1.0354 -0.5859 33489TIP3 OH265571 2.190 11.982 0.693 -0.2568 -0.2507 -0.2340 33489TIP3 H165572 2.169 11.891 0.671 1.2224 -0.6535 -0.0785 33489TIP3 H265573 2.172 12.031 0.612 -1.5910 -0.5742 -0.1526 33490TIP3 OH265574 9.776 11.100 4.431 0.3173 0.0750 0.1700 33490TIP3 H165575 9.858 11.115 4.477 1.2020 1.0162 -1.6360 33490TIP3 H265576 9.767 11.175 4.372 -0.6662 -1.1421 -1.3068 33491TIP3 OH265577 8.079 2.531 10.643 -0.4950 -0.4548 -0.3026 33491TIP3 H165578 8.172 2.547 10.628 -0.2672 -1.1875 0.2678 33491TIP3 H265579 8.035 2.607 10.605 0.2623 -0.5946 -1.5020 33492TIP3 OH265580 9.546 5.497 13.987 -0.3645 0.5758 0.6318 33492TIP3 H165581 9.589 5.425 13.942 0.5850 1.8578 -0.5931 33492TIP3 H265582 9.494 5.455 14.056 0.5097 -1.2188 0.2451 33493TIP3 OH265583 6.313 9.895 13.959 0.3960 0.2110 0.1818 33493TIP3 H165584 6.253 9.932 13.894 -0.2290 2.3264 1.8573 33493TIP3 H265585 6.257 9.841 14.015 0.4695 0.3664 0.4051 33494TIP3 OH265586 2.809 8.412 9.020 0.1566 -0.6411 0.1122 33494TIP3 H165587 2.762 8.474 8.965 1.3377 -0.8358 -1.1778 33494TIP3 H265588 2.740 8.365 9.067 -0.8182 0.5748 -0.0447 33495TIP3 OH265589 4.003 9.123 0.913 0.4103 -0.5447 0.2887 33495TIP3 H165590 4.081 9.076 0.942 0.9909 -0.0946 -0.5269 33495TIP3 H265591 3.954 9.058 0.861 0.2285 -0.8289 0.8072 33496TIP3 OH265592 8.913 10.443 1.306 0.0893 -0.0353 -0.2188 33496TIP3 H165593 8.946 10.390 1.378 1.2367 -0.7202 -1.2189 33496TIP3 H265594 8.983 10.507 1.289 -1.1658 1.7140 0.8144 33497TIP3 OH265595 10.506 3.996 11.631 -0.5645 -0.4971 0.1812 33497TIP3 H165596 10.596 4.006 11.601 -1.0220 -1.4050 -1.6695 33497TIP3 H265597 10.466 4.081 11.616 -0.3951 -0.5255 -0.4836 33498TIP3 OH265598 5.650 0.503 0.024 0.0091 0.7028 0.1384 33498TIP3 H165599 5.624 0.553 14.180 0.6350 0.7025 -0.0836 33498TIP3 H265600 5.685 0.421 14.222 -0.3851 0.3877 0.4656 33499TIP3 OH265601 5.801 6.007 10.574 0.2816 0.4651 -0.2588 33499TIP3 H165602 5.858 5.977 10.645 -0.0982 0.8433 0.2168 33499TIP3 H265603 5.753 5.929 10.547 -0.0270 0.4444 0.3348 33500TIP3 OH265604 2.204 4.363 0.975 0.3751 -0.0720 -0.4310 33500TIP3 H165605 2.273 4.362 1.041 0.3777 2.7348 -0.3070 33500TIP3 H265606 2.250 4.375 0.892 0.1140 0.6354 -0.4762 33501TIP3 OH265607 10.877 1.424 14.010 -0.1298 0.4390 0.5108 33501TIP3 H165608 10.949 1.440 13.949 -0.4027 -0.3932 -0.0484 33501TIP3 H265609 10.800 1.461 13.965 -0.0467 1.4653 1.1735 33502TIP3 OH265610 9.482 1.513 2.159 0.3137 0.2743 0.0739 33502TIP3 H165611 9.428 1.542 2.086 1.0190 1.6653 0.0675 33502TIP3 H265612 9.482 1.587 2.219 -3.1293 -1.9917 3.2900 33503TIP3 OH265613 4.749 10.688 13.962 -0.1541 -0.1267 -0.4564 33503TIP3 H165614 4.787 10.624 14.024 -0.7962 -1.2536 -1.1876 33503TIP3 H265615 4.811 10.761 13.963 0.3522 -0.5347 0.7854 33504TIP3 OH265616 0.630 9.588 13.455 -0.1163 0.0149 -0.6628 33504TIP3 H165617 0.642 9.654 13.386 0.7618 -0.4412 -0.9528 33504TIP3 H265618 0.600 9.510 13.409 1.0053 -0.4623 -0.6258 33505TIP3 OH265619 6.233 0.921 11.609 0.4832 -0.1357 0.4798 33505TIP3 H165620 6.215 1.010 11.577 0.4129 -0.1005 0.6157 33505TIP3 H265621 6.230 0.866 11.531 -1.4273 -0.3139 0.6256 33506TIP3 OH265622 7.496 4.786 11.675 0.3718 -0.0519 -0.1286 33506TIP3 H165623 7.434 4.762 11.743 -0.0431 0.0627 -0.4643 33506TIP3 H265624 7.494 4.712 11.613 0.1406 0.2155 -0.4382 33507TIP3 OH265625 10.883 7.106 3.077 0.6790 -0.2241 0.7379 33507TIP3 H165626 10.887 7.021 3.032 -0.6458 0.3294 -0.4891 33507TIP3 H265627 10.904 7.085 3.168 2.1116 -1.5796 0.1411 33508TIP3 OH265628 3.879 1.428 13.211 0.2669 -0.3216 0.8467 33508TIP3 H165629 3.952 1.371 13.235 -0.3071 -1.6166 -0.3428 33508TIP3 H265630 3.805 1.395 13.262 0.4230 0.8259 1.8561 33509TIP3 OH265631 0.740 4.037 2.118 -0.5555 0.2537 0.1355 33509TIP3 H165632 0.648 4.025 2.093 -0.7001 -0.3274 0.9140 33509TIP3 H265633 0.770 4.110 2.064 -1.0657 -0.4604 -1.1772 33510TIP3 OH265634 9.658 9.071 3.837 -0.0834 -0.0255 -0.3690 33510TIP3 H165635 9.688 9.023 3.914 0.8173 -0.9872 -1.2844 33510TIP3 H265636 9.644 9.004 3.770 -0.8741 0.7817 -1.0547 33511TIP3 OH265637 5.783 1.931 13.184 -0.3087 0.3085 -0.2544 33511TIP3 H165638 5.851 1.950 13.248 1.3076 0.0846 -1.8127 33511TIP3 H265639 5.705 1.973 13.218 0.8647 1.5010 1.0901 33512TIP3 OH265640 8.077 12.198 1.118 -0.7036 -0.3059 -0.4139 33512TIP3 H165641 8.058 0.011 1.060 -0.7970 -0.2909 -0.3621 33512TIP3 H265642 7.998 12.187 1.171 -0.6713 -0.4113 -0.3870 33513TIP3 OH265643 3.007 6.869 11.802 -0.4061 -0.8196 -0.2274 33513TIP3 H165644 3.080 6.847 11.744 -0.1499 -0.2216 -0.1457 33513TIP3 H265645 3.034 6.834 11.888 0.4063 0.5476 0.1046 33514TIP3 OH265646 9.832 2.426 14.063 -0.2727 -0.0306 -0.1185 33514TIP3 H165647 9.831 2.485 13.988 0.3319 0.1426 0.0059 33514TIP3 H265648 9.818 2.339 14.025 -0.5190 0.1206 -0.3728 33515TIP3 OH265649 7.838 2.943 2.060 0.2623 0.0019 0.3067 33515TIP3 H165650 7.745 2.948 2.036 -0.2162 -0.5207 1.8568 33515TIP3 H265651 7.858 3.030 2.095 -0.0791 -0.3075 1.3123 33516TIP3 OH265652 6.195 11.506 5.858 0.4920 0.1179 -0.0022 33516TIP3 H165653 6.132 11.524 5.928 0.4374 0.3485 -0.1103 33516TIP3 H265654 6.179 11.414 5.835 0.1785 0.1803 -0.0440 33517TIP3 OH265655 3.461 4.878 2.108 -0.0638 0.4620 -0.2759 33517TIP3 H165656 3.471 4.963 2.066 0.5753 0.6837 0.3022 33517TIP3 H265657 3.548 4.858 2.143 -0.1361 -0.5580 -0.6387 33518TIP3 OH265658 0.536 9.141 3.412 -0.2340 0.0538 0.5174 33518TIP3 H165659 0.504 9.078 3.477 -1.9060 0.7705 0.4438 33518TIP3 H265660 0.596 9.197 3.462 -0.0997 -0.5092 1.0056 33519TIP3 OH265661 3.812 7.904 11.288 -0.2119 0.3202 0.0987 33519TIP3 H165662 3.755 7.896 11.364 -0.4273 -1.1802 -0.1823 33519TIP3 H265663 3.845 7.815 11.273 -0.2812 0.5499 -1.6253 33520TIP3 OH265664 7.943 8.574 3.902 0.0791 -0.1420 -0.4819 33520TIP3 H165665 8.003 8.554 3.974 1.0887 1.7000 -0.7540 33520TIP3 H265666 7.905 8.489 3.879 2.0726 -1.2820 0.1399 33521TIP3 OH265667 9.097 5.649 1.763 -0.1317 0.7626 -0.3865 33521TIP3 H165668 9.092 5.673 1.671 -0.1546 -1.3932 -1.0091 33521TIP3 H265669 9.081 5.730 1.810 0.3167 2.0050 -2.2652 33522TIP3 OH265670 2.013 8.360 11.744 -0.0166 -0.0398 1.2092 33522TIP3 H165671 2.048 8.398 11.663 -2.4370 1.0151 0.5598 33522TIP3 H265672 2.089 8.351 11.802 1.1575 3.2094 0.3645 33523TIP3 OH265673 3.565 4.904 14.085 -0.2098 0.1809 -0.4572 33523TIP3 H165674 3.544 4.868 13.998 -1.5515 1.3850 -0.6754 33523TIP3 H265675 3.653 4.940 14.075 1.3171 -3.1222 -0.1490 33524TIP3 OH265676 6.771 7.900 4.397 -0.1237 -0.1003 0.1297 33524TIP3 H165677 6.744 7.825 4.343 0.1275 -0.1806 0.1143 33524TIP3 H265678 6.865 7.908 4.382 -0.0586 -0.0954 0.5204 33525TIP3 OH265679 10.814 1.217 1.176 -0.4289 -0.1874 -0.1411 33525TIP3 H165680 10.892 1.273 1.181 -0.6301 0.0047 1.1839 33525TIP3 H265681 10.848 1.132 1.148 0.0904 0.1984 -0.7053 33526TIP3 OH265682 0.334 10.948 12.275 0.3352 0.1799 -0.3607 33526TIP3 H165683 0.264 11.013 12.274 -0.3540 -0.5451 0.1433 33526TIP3 H265684 0.304 10.881 12.336 0.1059 -1.6048 -2.3110 33527TIP3 OH265685 6.268 12.048 12.829 0.5106 0.2419 0.2103 33527TIP3 H165686 6.278 12.106 12.754 2.1463 1.3492 1.2153 33527TIP3 H265687 6.326 11.974 12.810 1.3355 0.7774 0.5897 33528TIP3 OH265688 2.910 6.271 12.188 1.0768 0.0280 0.5225 33528TIP3 H165689 2.843 6.217 12.230 -0.2765 1.2488 0.0112 33528TIP3 H265690 2.974 6.207 12.155 -0.9972 -1.4196 -1.0056 33529TIP3 OH265691 5.799 3.958 1.823 -0.6759 -0.2729 0.3914 33529TIP3 H165692 5.854 3.928 1.751 1.0614 -1.3338 2.0668 33529TIP3 H265693 5.814 4.053 1.826 1.1801 -0.5293 0.8117 33530TIP3 OH265694 0.513 11.920 2.625 0.2200 0.4736 0.1181 33530TIP3 H165695 0.594 11.920 2.676 -0.9747 0.9429 2.1444 33530TIP3 H265696 0.537 11.957 2.541 2.2291 -0.0158 0.4228 33531TIP3 OH265697 5.991 0.315 5.578 0.2039 0.3838 0.3533 33531TIP3 H165698 6.039 0.384 5.531 0.0476 0.1824 -0.1100 33531TIP3 H265699 6.056 0.247 5.594 -0.5744 -1.5373 -3.4552 33532TIP3 OH265700 6.747 5.856 0.967 -0.1372 -0.4208 -0.4971 33532TIP3 H165701 6.838 5.826 0.976 0.3866 0.3290 -2.6409 33532TIP3 H265702 6.751 5.950 0.989 -0.2749 -0.2622 -1.1387 33533TIP3 OH265703 8.388 0.922 0.629 0.0278 0.4471 -0.3470 33533TIP3 H165704 8.418 1.012 0.622 -0.0781 0.4304 -1.1575 33533TIP3 H265705 8.321 0.914 0.561 -1.3119 0.2863 0.9219 33534TIP3 OH265706 6.712 11.575 3.931 -0.5424 -0.4126 -0.6515 33534TIP3 H165707 6.659 11.511 3.977 -0.3354 -1.0573 -1.2821 33534TIP3 H265708 6.728 11.645 3.995 0.5834 -1.7391 0.5692 33535TIP3 OH265709 8.286 8.139 13.524 0.0070 -0.5301 0.0352 33535TIP3 H165710 8.358 8.083 13.553 -0.2593 -1.7113 -1.4633 33535TIP3 H265711 8.319 8.181 13.445 -0.7863 -0.7723 -0.4373 33536TIP3 OH265712 4.862 0.007 1.017 -0.1431 0.1531 -0.0539 33536TIP3 H165713 4.931 12.209 0.988 -0.0461 -1.1151 2.4572 33536TIP3 H265714 4.781 12.222 0.996 -0.0820 -0.4676 0.9591 33537TIP3 OH265715 6.793 4.289 13.792 0.7053 -0.3314 0.4220 33537TIP3 H165716 6.745 4.344 13.730 -1.1707 0.1458 2.2085 33537TIP3 H265717 6.847 4.350 13.842 -0.5314 -0.2262 1.6563 33538TIP3 OH265718 12.183 7.911 2.241 0.2680 -0.7729 0.6249 33538TIP3 H165719 12.138 7.838 2.284 -0.4641 -0.8768 -0.2808 33538TIP3 H265720 12.255 7.870 2.193 -2.6210 -1.6316 -3.4590 33539TIP3 OH265721 7.718 1.701 12.073 -0.8003 -0.4974 -0.3661 33539TIP3 H165722 7.737 1.667 11.985 -3.0672 -1.7504 -0.4493 33539TIP3 H265723 7.792 1.670 12.126 1.1726 1.1675 -1.9367 33540TIP3 OH265724 1.774 6.960 9.957 0.7212 -0.5113 0.2369 33540TIP3 H165725 1.725 6.998 9.884 1.5195 0.0266 -0.0316 33540TIP3 H265726 1.720 6.979 10.034 0.9099 0.8653 0.0601 33541TIP3 OH265727 5.209 10.760 5.494 -0.3081 -0.1533 0.4345 33541TIP3 H165728 5.168 10.844 5.477 -0.1236 0.3377 2.2183 33541TIP3 H265729 5.300 10.771 5.465 -0.5608 -0.1342 -0.3799 33542TIP3 OH265730 11.966 8.113 11.032 -0.0971 0.0142 -0.0145 33542TIP3 H165731 11.999 8.189 11.079 0.9630 0.1151 -0.8849 33542TIP3 H265732 11.890 8.084 11.083 -1.2175 2.2927 -0.2486 33543TIP3 OH265733 4.853 2.457 4.849 0.0285 0.1053 -0.0203 33543TIP3 H165734 4.791 2.404 4.899 -1.2657 0.7924 -0.8347 33543TIP3 H265735 4.839 2.546 4.880 0.6899 0.2518 -0.1429 33544TIP3 OH265736 11.808 7.638 13.341 0.5283 -0.0772 -0.5738 33544TIP3 H165737 11.839 7.727 13.356 1.2152 0.3963 -3.9137 33544TIP3 H265738 11.719 7.648 13.307 -0.6502 -0.9670 2.0119 33545TIP3 OH265739 10.344 9.986 12.495 -0.3001 1.0699 -0.3568 33545TIP3 H165740 10.299 9.913 12.539 0.1587 0.4498 -0.9130 33545TIP3 H265741 10.436 9.972 12.514 -0.2926 2.1324 0.4563 33546TIP3 OH265742 2.016 10.667 0.220 0.2392 -0.0816 0.3696 33546TIP3 H165743 2.043 10.577 0.198 0.5197 0.1989 -0.4732 33546TIP3 H265744 1.953 10.656 0.291 -0.8294 -1.0536 -0.6880 33547TIP3 OH265745 6.409 5.953 2.793 -0.4237 0.0397 0.4535 33547TIP3 H165746 6.443 5.896 2.863 0.1301 0.8494 0.8568 33547TIP3 H265747 6.317 5.927 2.785 -0.1530 -1.0197 0.5182 33548TIP3 OH265748 4.151 1.109 10.806 -0.3806 0.1989 -0.1323 33548TIP3 H165749 4.226 1.119 10.747 -0.6118 -2.5139 -1.0117 33548TIP3 H265750 4.086 1.171 10.772 1.0039 1.7991 -0.0225 33549TIP3 OH265751 0.275 1.882 0.995 -0.3382 0.0275 -0.1172 33549TIP3 H165752 0.324 1.951 1.040 -0.5279 1.6117 -2.1663 33549TIP3 H265753 0.337 1.846 0.931 -1.1766 0.6206 -1.3142 33550TIP3 OH265754 6.256 7.226 1.504 0.4404 0.3868 -0.0085 33550TIP3 H165755 6.313 7.273 1.565 -1.3208 1.0951 1.1917 33550TIP3 H265756 6.217 7.295 1.451 0.6097 -0.0783 -0.7426 33551TIP3 OH265757 7.866 10.159 11.531 0.0440 0.2408 0.0212 33551TIP3 H165758 7.875 10.083 11.588 -0.7477 -1.1718 -1.6230 33551TIP3 H265759 7.938 10.216 11.555 0.8734 -1.1898 1.0844 33552TIP3 OH265760 5.123 2.460 14.061 -0.6432 -0.0313 -0.0365 33552TIP3 H165761 5.106 2.433 13.971 0.3898 -1.4619 0.1556 33552TIP3 H265762 5.205 2.509 14.057 -0.7736 0.1984 0.0816 33553TIP3 OH265763 1.574 10.279 2.897 -0.1857 0.3087 -0.2094 33553TIP3 H165764 1.527 10.307 2.819 1.0256 1.5549 -0.5365 33553TIP3 H265765 1.599 10.361 2.941 2.3997 -0.2155 -0.5154 33554TIP3 OH265766 10.879 4.193 11.265 0.7455 0.1558 0.2794 33554TIP3 H165767 10.837 4.108 11.256 0.2078 0.5748 -1.3888 33554TIP3 H265768 10.924 4.207 11.182 2.7507 0.5094 1.3606 33555TIP3 OH265769 6.936 7.443 9.968 -0.1444 -0.5211 0.5384 33555TIP3 H165770 6.956 7.392 10.046 1.2708 -1.6785 -0.5159 33555TIP3 H265771 6.876 7.387 9.918 0.6263 -0.7541 -0.1561 33556TIP3 OH265772 5.341 4.051 13.625 0.6034 -0.1013 0.3602 33556TIP3 H165773 5.250 4.037 13.598 0.3504 -0.4711 1.3545 33556TIP3 H265774 5.392 4.034 13.546 -0.3893 4.5798 -1.6684 33557TIP3 OH265775 5.278 5.030 3.327 -0.0310 -0.1267 0.2974 33557TIP3 H165776 5.248 5.102 3.382 -1.2909 -0.6787 0.3666 33557TIP3 H265777 5.309 5.073 3.247 -0.9386 0.4912 0.2587 33558TIP3 OH265778 1.365 6.706 4.443 -0.1142 -0.0325 -0.2487 33558TIP3 H165779 1.458 6.722 4.432 -0.5449 3.1693 -0.4513 33558TIP3 H265780 1.346 6.737 4.532 -0.9622 -0.7054 -0.1863 33559TIP3 OH265781 6.982 3.329 14.030 -0.6003 -0.0374 -0.2323 33559TIP3 H165782 7.001 3.422 14.036 -3.5530 0.5690 1.0052 33559TIP3 H265783 7.032 3.299 13.954 0.7356 2.4117 -0.4051 33560TIP3 OH265784 8.217 1.318 1.087 -0.3046 0.5847 0.0259 33560TIP3 H165785 8.291 1.320 1.148 0.3037 0.2789 -0.6788 33560TIP3 H265786 8.212 1.408 1.054 0.4158 0.3843 -0.6744 33561TIP3 OH265787 1.755 10.012 3.499 -0.5422 0.4882 -0.2928 33561TIP3 H165788 1.769 9.943 3.565 -0.4708 0.8504 0.0738 33561TIP3 H265789 1.732 9.964 3.420 -1.4812 0.0765 0.2110 33562TIP3 OH265790 0.819 9.520 0.415 -0.1647 -0.6959 -0.2058 33562TIP3 H165791 0.876 9.503 0.340 0.3351 2.3704 -0.6508 33562TIP3 H265792 0.851 9.602 0.451 -1.3728 -1.3115 2.4825 33563TIP3 OH265793 3.390 11.298 3.301 -0.6438 0.5620 -0.1451 33563TIP3 H165794 3.417 11.288 3.392 -0.2632 0.0787 -0.3065 33563TIP3 H265795 3.462 11.347 3.260 0.5734 -1.6266 -0.8199 33564TIP3 OH265796 10.904 3.844 1.877 0.0424 0.0300 0.4428 33564TIP3 H165797 10.864 3.825 1.962 0.2216 1.7434 0.9460 33564TIP3 H265798 10.984 3.892 1.899 0.0788 0.5172 -0.7079 33565TIP3 OH265799 7.686 3.688 5.090 0.6055 -0.5801 -0.0624 33565TIP3 H165800 7.672 3.781 5.106 0.5048 -0.7825 1.1201 33565TIP3 H265801 7.741 3.685 5.012 -0.8459 0.4058 -1.1824 33566TIP3 OH265802 4.200 8.965 1.013 0.3243 0.6580 -0.0172 33566TIP3 H165803 4.141 8.901 1.053 -0.2486 0.9465 -0.3934 33566TIP3 H265804 4.287 8.940 1.045 0.0797 -0.1488 0.0535 33567TIP3 OH265805 0.969 11.716 0.218 0.2327 -0.1969 0.0615 33567TIP3 H165806 0.965 11.684 0.128 -0.4322 -0.7809 0.2866 33567TIP3 H265807 1.062 11.731 0.235 0.2668 1.0601 -1.1037 33568TIP3 OH265808 9.915 2.053 13.901 -0.1088 -0.6389 -0.4928 33568TIP3 H165809 9.875 2.027 13.984 -0.5086 -1.4966 -0.9417 33568TIP3 H265810 9.872 1.998 13.835 0.5167 -0.2856 -1.2128 33569TIP3 OH265811 2.154 9.753 11.516 0.3401 -0.5349 -0.4581 33569TIP3 H165812 2.086 9.717 11.573 1.3203 0.8084 1.6658 33569TIP3 H265813 2.167 9.686 11.449 -2.0607 -1.4309 -0.1364 33570TIP3 OH265814 11.475 11.163 9.946 0.6713 -0.3186 -0.1958 33570TIP3 H165815 11.490 11.202 10.032 -0.0447 -1.2549 0.3731 33570TIP3 H265816 11.544 11.097 9.938 1.6226 0.7314 -0.9774 33571TIP3 OH265817 11.311 1.103 4.024 -0.4618 -0.7212 0.2998 33571TIP3 H165818 11.303 1.176 4.085 -2.3293 -1.0338 0.4725 33571TIP3 H265819 11.353 1.033 4.074 -2.3266 -1.1101 1.3966 33572TIP3 OH265820 10.442 10.721 3.076 0.2305 0.5439 -0.7170 33572TIP3 H165821 10.467 10.654 3.012 -2.0785 0.0712 -1.2038 33572TIP3 H265822 10.347 10.720 3.076 0.1537 2.0781 1.1577 33573TIP3 OH265823 1.262 3.060 12.210 0.5262 -0.0817 0.0633 33573TIP3 H165824 1.329 3.052 12.143 2.0708 1.0385 1.4007 33573TIP3 H265825 1.195 3.117 12.172 -0.3448 -2.1566 -1.7286 33574TIP3 OH265826 1.987 10.007 10.095 0.3013 0.6974 -0.4489 33574TIP3 H165827 1.929 9.998 10.019 -0.6724 -0.5172 0.4061 33574TIP3 H265828 1.993 10.102 10.109 1.2436 1.0149 -2.5651 33575TIP3 OH265829 5.121 8.882 3.123 0.6217 -0.2181 0.5708 33575TIP3 H165830 5.062 8.875 3.198 -1.1178 -1.8862 -0.8451 33575TIP3 H265831 5.195 8.826 3.145 -0.1336 -1.1345 0.8542 33576TIP3 OH265832 10.976 3.610 11.569 0.2017 0.8381 -0.1078 33576TIP3 H165833 10.991 3.636 11.660 4.8291 -0.1666 -0.3249 33576TIP3 H265834 10.957 3.692 11.523 -0.4376 1.5994 1.4440 33577TIP3 OH265835 1.894 0.615 10.197 0.0367 0.4719 0.4017 33577TIP3 H165836 1.818 0.574 10.156 -0.6486 -0.7953 2.7594 33577TIP3 H265837 1.956 0.543 10.210 -0.2133 0.5631 2.4697 33578TIP3 OH265838 2.206 8.220 1.805 0.9106 -0.1999 0.1367 33578TIP3 H165839 2.252 8.301 1.825 0.5696 0.1050 -0.2960 33578TIP3 H265840 2.251 8.184 1.729 -0.0122 0.4963 -0.7787 33579TIP3 OH265841 0.238 6.922 13.333 -0.1774 -0.2357 0.0318 33579TIP3 H165842 0.183 6.845 13.318 -0.0376 -0.4262 0.4891 33579TIP3 H265843 0.177 6.995 13.328 -0.6160 -0.4934 1.2455 33580TIP3 OH265844 0.783 7.503 4.925 -0.1753 0.0833 0.2342 33580TIP3 H165845 0.803 7.574 4.986 0.0691 -0.1440 0.4167 33580TIP3 H265846 0.692 7.518 4.900 0.0455 0.8050 -0.1757 33581TIP3 OH265847 8.582 9.688 3.723 -0.0809 -0.0199 0.2418 33581TIP3 H165848 8.618 9.770 3.688 0.8734 -0.5946 -0.1413 33581TIP3 H265849 8.498 9.677 3.677 -0.7412 1.2750 1.0694 33582TIP3 OH265850 0.274 7.718 4.142 -0.1928 0.6531 0.3157 33582TIP3 H165851 0.191 7.699 4.188 -0.2373 -0.9321 -0.3469 33582TIP3 H265852 0.251 7.716 4.050 0.4179 1.1209 0.1505 33583TIP3 OH265853 7.106 0.014 12.096 -0.7776 -0.7312 0.0150 33583TIP3 H165854 7.029 0.045 12.144 -0.5498 0.6635 -0.4541 33583TIP3 H265855 7.081 0.022 12.004 0.3012 0.8543 -0.1769 33584TIP3 OH265856 4.836 1.694 0.949 -0.5118 0.5149 -0.0629 33584TIP3 H165857 4.909 1.673 1.007 -0.6608 2.1826 0.7699 33584TIP3 H265858 4.772 1.624 0.966 0.5894 -0.5898 -0.3208 33585TIP3 OH265859 5.666 0.959 3.084 0.7350 -0.0003 0.1281 33585TIP3 H165860 5.633 1.035 3.131 -1.4645 -0.6393 -0.2630 33585TIP3 H265861 5.600 0.941 3.017 2.5404 -0.6274 -1.6000 33586TIP3 OH265862 2.118 10.590 0.973 0.1577 -0.0814 0.4176 33586TIP3 H165863 2.086 10.656 0.912 0.3049 -1.0104 -0.7157 33586TIP3 H265864 2.066 10.601 1.052 -1.2946 -0.0118 -0.5257 33587TIP3 OH265865 11.512 8.274 3.859 0.4627 -0.3049 -0.1628 33587TIP3 H165866 11.449 8.202 3.859 -0.2464 0.3041 0.6407 33587TIP3 H265867 11.564 8.261 3.938 -0.0582 0.3947 0.3030 33588TIP3 OH265868 12.135 9.849 1.294 -0.6627 0.0623 0.5689 33588TIP3 H165869 12.190 9.921 1.322 -2.1470 1.4475 0.0628 33588TIP3 H265870 12.122 9.796 1.373 0.9801 -0.0649 0.7919 33589TIP3 OH265871 8.435 4.544 3.734 0.4269 0.4981 -0.0138 33589TIP3 H165872 8.344 4.518 3.723 -0.2823 2.1780 1.4285 33589TIP3 H265873 8.451 4.608 3.665 -0.3694 2.1895 1.2868 33590TIP3 OH265874 2.026 3.109 9.438 -0.2588 0.2899 -0.4023 33590TIP3 H165875 2.101 3.093 9.381 -0.3263 -0.4386 -0.2928 33590TIP3 H265876 1.991 3.022 9.456 -0.8411 0.5926 -0.0617 33591TIP3 OH265877 7.106 3.609 0.932 -0.1784 -0.1285 -0.0766 33591TIP3 H165878 7.108 3.514 0.921 0.9447 -0.1606 0.2804 33591TIP3 H265879 7.195 3.637 0.913 -0.8981 1.0727 -1.8958 33592TIP3 OH265880 9.739 1.808 2.595 0.9097 0.1614 -0.0681 33592TIP3 H165881 9.825 1.766 2.591 1.3227 0.8638 0.9286 33592TIP3 H265882 9.677 1.738 2.574 1.6673 -0.6039 0.1901 33593TIP3 OH265883 8.294 1.126 0.898 -0.5482 0.5868 0.2682 33593TIP3 H165884 8.286 1.051 0.958 -1.5863 -0.7189 -1.3962 33593TIP3 H265885 8.264 1.201 0.949 0.4761 -0.1112 1.9835 33594TIP3 OH265886 2.150 6.307 11.228 -0.4572 -0.1737 0.2654 33594TIP3 H165887 2.123 6.300 11.320 0.7615 0.3211 0.6909 33594TIP3 H265888 2.069 6.325 11.180 -0.8410 1.7122 1.5100 33595TIP3 OH265889 3.278 8.640 12.563 0.2891 0.2996 -0.1803 33595TIP3 H165890 3.374 8.642 12.557 0.2300 -0.0438 -1.5814 33595TIP3 H265891 3.254 8.554 12.527 -0.4861 -0.1279 1.3119 33596TIP3 OH265892 9.026 2.373 2.067 0.1386 0.1662 -0.0148 33596TIP3 H165893 8.944 2.411 2.099 -0.3090 -0.2839 -0.5897 33596TIP3 H265894 9.094 2.434 2.094 -0.6368 1.8409 -1.6648 33597TIP3 OH265895 5.945 12.001 0.615 0.3052 -0.2026 -0.0905 33597TIP3 H165896 5.996 12.023 0.693 -1.9001 -1.1113 1.7635 33597TIP3 H265897 5.938 11.905 0.617 -0.4302 -0.1839 -0.9405 33598TIP3 OH265898 5.204 3.565 1.811 -0.6408 0.4834 0.3934 33598TIP3 H165899 5.259 3.592 1.884 1.4965 1.7576 -1.5401 33598TIP3 H265900 5.250 3.491 1.772 -0.1176 1.6645 -1.3544 33599TIP3 OH265901 3.013 0.103 10.595 0.2630 0.7414 0.3425 33599TIP3 H165902 2.962 0.179 10.622 0.2578 0.6443 0.6031 33599TIP3 H265903 2.948 0.033 10.586 0.1354 0.9724 -0.7264 33600TIP3 OH265904 11.736 7.391 5.279 -0.1786 -0.5722 -0.4105 33600TIP3 H165905 11.726 7.485 5.287 -0.5869 -0.3512 -2.6867 33600TIP3 H265906 11.831 7.377 5.277 -0.0879 -0.4251 1.5113 33601TIP3 OH265907 2.380 4.529 1.959 -0.3323 0.1756 0.1525 33601TIP3 H165908 2.405 4.450 1.911 0.9300 1.6459 -1.7420 33601TIP3 H265909 2.307 4.501 2.014 0.2222 -2.3510 -0.2732 33602TIP3 OH265910 1.835 10.905 0.222 -0.5098 -0.4718 -0.4759 33602TIP3 H165911 1.890 10.908 0.300 -0.9317 1.5386 -0.1798 33602TIP3 H265912 1.853 10.820 0.182 0.4711 -1.1279 1.2591 33603TIP3 OH265913 10.058 8.625 5.312 0.5834 -0.1450 0.3557 33603TIP3 H165914 10.071 8.531 5.326 -1.5791 -0.2800 1.8438 33603TIP3 H265915 10.016 8.656 5.393 1.0488 2.0793 -0.1851 33604TIP3 OH265916 8.191 9.837 13.202 -0.1610 -0.1226 0.4851 33604TIP3 H165917 8.122 9.851 13.267 -1.2243 1.1027 -0.8627 33604TIP3 H265918 8.153 9.865 13.119 2.0861 0.9432 -0.2676 33605TIP3 OH265919 0.342 2.634 12.809 0.3636 0.7873 -0.1352 33605TIP3 H165920 0.354 2.626 12.903 -2.4671 1.2982 0.3758 33605TIP3 H265921 0.253 2.603 12.793 1.2813 -0.7829 -2.9152 33606TIP3 OH265922 6.084 5.378 11.219 -0.1092 -0.2317 -0.4530 33606TIP3 H165923 6.159 5.339 11.265 -0.3227 0.3290 0.3945 33606TIP3 H265924 6.090 5.472 11.237 -0.5271 -0.0714 -1.1063 33607TIP3 OH265925 7.254 12.234 13.499 -0.5262 0.1306 -0.0524 33607TIP3 H165926 7.209 12.183 13.432 -2.2868 -0.9491 1.8355 33607TIP3 H265927 7.251 0.063 13.466 -0.0015 -0.5390 -2.0775 33608TIP3 OH265928 5.551 6.196 2.428 0.5754 0.1023 0.2722 33608TIP3 H165929 5.487 6.257 2.464 -0.0620 -0.2331 -0.2669 33608TIP3 H265930 5.562 6.129 2.496 -2.3306 -1.7839 -0.9501 33609TIP3 OH265931 9.021 7.276 3.410 0.8078 0.1779 0.2988 33609TIP3 H165932 8.927 7.266 3.395 0.6158 0.5741 1.1819 33609TIP3 H265933 9.044 7.356 3.362 0.4611 0.7159 1.0118 33610TIP3 OH265934 7.732 1.166 11.937 -0.2557 -0.1906 0.1081 33610TIP3 H165935 7.720 1.242 11.880 0.0013 0.3389 0.7482 33610TIP3 H265936 7.753 1.203 12.023 4.7036 -0.9335 -0.5177 33611TIP3 OH265937 2.964 0.433 13.731 -0.0528 0.1216 -0.0729 33611TIP3 H165938 3.043 0.487 13.734 -0.9153 1.3923 0.8541 33611TIP3 H265939 2.996 0.344 13.719 1.4753 0.6978 -0.4877 33612TIP3 OH265940 5.298 11.982 10.739 0.0603 0.2811 -0.1002 33612TIP3 H165941 5.349 12.013 10.814 1.2470 0.1274 -0.8032 33612TIP3 H265942 5.293 11.887 10.751 2.8337 -0.1689 -1.6500 33613TIP3 OH265943 9.263 9.910 3.414 0.2394 -0.3431 -0.0894 33613TIP3 H165944 9.346 9.940 3.452 0.1788 -0.6091 0.2624 33613TIP3 H265945 9.196 9.948 3.472 0.0779 0.4536 -0.7741 33614TIP3 OH265946 11.328 2.158 11.861 -0.3425 -0.7348 0.5041 33614TIP3 H165947 11.263 2.134 11.926 0.4680 -0.5265 1.4170 33614TIP3 H265948 11.412 2.134 11.901 0.3423 1.4744 0.5041 33615TIP3 OH265949 6.869 9.707 1.320 0.2665 -0.2097 -0.0451 33615TIP3 H165950 6.939 9.772 1.319 -0.6751 0.9021 1.4077 33615TIP3 H265951 6.795 9.752 1.279 -0.8511 0.2621 2.3379 33616TIP3 OH265952 8.662 8.455 12.309 -0.1169 0.7283 -0.7360 33616TIP3 H165953 8.658 8.533 12.365 -0.1355 -0.3462 0.8167 33616TIP3 H265954 8.612 8.479 12.231 1.2545 2.8346 -1.0354 33617TIP3 OH265955 9.731 11.629 0.893 0.4688 -0.2329 0.3728 33617TIP3 H165956 9.651 11.582 0.870 0.8423 -0.7040 0.0226 33617TIP3 H265957 9.747 11.687 0.819 1.7458 -1.8481 -0.6818 33618TIP3 OH265958 1.695 0.995 3.155 0.0676 -0.3906 -0.9054 33618TIP3 H165959 1.606 0.972 3.129 -0.9359 0.1993 1.7017 33618TIP3 H265960 1.702 1.089 3.140 0.4653 -0.5226 -1.6025 33619TIP3 OH265961 1.852 10.114 9.876 -0.0977 0.0263 0.2777 33619TIP3 H165962 1.839 10.105 9.782 -0.8116 -1.1728 0.4681 33619TIP3 H265963 1.787 10.180 9.903 -1.6160 -1.4069 0.2760 33620TIP3 OH265964 0.276 9.920 1.728 0.6328 0.3163 0.3510 33620TIP3 H165965 0.223 9.864 1.786 -1.7783 1.2460 -0.8477 33620TIP3 H265966 0.338 9.859 1.687 -1.8542 -1.5688 -0.8734 33621TIP3 OH265967 11.155 1.306 13.966 -0.8171 0.0147 -0.4445 33621TIP3 H165968 11.173 1.395 13.996 1.2292 0.6236 -3.1013 33621TIP3 H265969 11.224 1.252 14.005 -0.7755 0.0020 -0.5345 33622TIP3 OH265970 3.794 11.718 11.263 0.1212 0.0965 -0.0471 33622TIP3 H165971 3.720 11.764 11.302 -0.8175 0.0582 -1.6900 33622TIP3 H265972 3.866 11.733 11.323 -0.8889 1.2733 0.9191 33623TIP3 OH265973 9.512 7.999 9.066 0.7755 0.2452 0.0668 33623TIP3 H165974 9.541 8.056 9.137 -1.8245 3.0895 -0.9129 33623TIP3 H265975 9.557 8.031 8.989 -0.9369 1.3288 -0.5495 33624TIP3 OH265976 8.225 9.036 1.539 0.1720 -0.3343 -0.4818 33624TIP3 H165977 8.133 9.058 1.554 0.3795 1.3536 -1.3099 33624TIP3 H265978 8.259 9.012 1.625 -0.9091 -0.4523 -0.0716 33625TIP3 OH265979 12.015 4.369 11.547 0.6382 -0.0621 0.1567 33625TIP3 H165980 11.942 4.424 11.519 0.4192 -0.0475 0.7404 33625TIP3 H265981 12.091 4.404 11.501 0.0416 -0.9753 -1.5803 33626TIP3 OH265982 0.509 10.980 3.549 0.9149 0.2524 0.0319 33626TIP3 H165983 0.598 10.988 3.516 1.3016 -1.0472 0.6636 33626TIP3 H265984 0.514 10.910 3.614 -0.5679 0.1643 0.0945 33627TIP3 OH265985 9.923 9.558 2.831 -0.3988 0.4345 -0.1645 33627TIP3 H165986 9.927 9.583 2.739 1.1183 -0.2314 -0.3159 33627TIP3 H265987 9.961 9.471 2.834 -1.0277 0.1760 1.0187 33628TIP3 OH265988 9.518 7.207 9.509 -0.2448 -0.0013 -0.1147 33628TIP3 H165989 9.481 7.166 9.587 1.1736 -1.0867 0.0390 33628TIP3 H265990 9.607 7.232 9.535 -0.5036 1.7030 -0.7280 33629TIP3 OH265991 9.935 2.047 5.790 -0.1971 0.4611 0.1034 33629TIP3 H165992 9.897 1.979 5.735 0.5785 1.1159 -1.3024 33629TIP3 H265993 9.864 2.110 5.803 -0.7949 -0.3665 1.0673 33630TIP3 OH265994 6.878 6.353 1.464 -0.3979 0.0443 -0.1502 33630TIP3 H165995 6.845 6.393 1.545 -0.6418 -0.2942 -0.0829 33630TIP3 H265996 6.968 6.386 1.457 -0.6352 0.7126 -0.1651 33631TIP3 OH265997 3.187 9.539 4.947 0.0771 -1.0234 0.3263 33631TIP3 H165998 3.149 9.464 4.993 0.7118 -2.8032 -1.8616 33631TIP3 H265999 3.141 9.542 4.863 2.5820 -1.3995 -1.1791 33632TIP3 OH266000 3.283 0.980 11.003 0.1715 0.4295 0.1476 33632TIP3 H166001 3.305 0.894 10.966 -1.4936 0.9028 -2.2500 33632TIP3 H266002 3.361 1.034 10.989 0.5428 -0.1778 -0.1473 33633TIP3 OH266003 4.699 11.074 3.353 -0.0966 1.1615 -0.2546 33633TIP3 H166004 4.690 10.983 3.325 -0.5077 1.5205 -1.3451 33633TIP3 H266005 4.721 11.069 3.446 2.4386 -0.1243 -0.8396 33634TIP3 OH266006 8.060 0.786 12.928 -0.0211 0.3629 -1.1269 33634TIP3 H166007 8.056 0.720 12.859 2.2483 0.3162 -1.3085 33634TIP3 H266008 8.134 0.842 12.903 -1.1361 2.2767 -0.3545 33635TIP3 OH266009 1.298 5.852 4.299 -0.3055 0.2729 -0.2491 33635TIP3 H166010 1.314 5.762 4.270 1.2819 -1.1249 4.1288 33635TIP3 H266011 1.338 5.907 4.232 1.8485 -2.4482 -1.3803 33636TIP3 OH266012 6.504 7.782 0.831 0.1986 0.1661 -0.2206 33636TIP3 H166013 6.475 7.873 0.830 -1.0942 -0.2144 0.4622 33636TIP3 H266014 6.574 7.779 0.766 -0.6521 1.3540 -1.2433 33637TIP3 OH266015 6.386 3.088 12.066 0.3674 -0.1899 0.4828 33637TIP3 H166016 6.316 3.034 12.103 2.3104 -2.2454 1.4524 33637TIP3 H266017 6.395 3.059 11.976 -1.3940 1.6272 -0.3335 33638TIP3 OH266018 5.428 6.346 14.013 0.4758 0.7915 0.4476 33638TIP3 H166019 5.500 6.385 14.063 0.3721 0.5340 0.8028 33638TIP3 H266020 5.439 6.381 13.925 0.9595 0.8626 0.5295 33639TIP3 OH266021 2.726 9.089 1.297 0.6224 0.1185 0.3305 33639TIP3 H166022 2.673 9.126 1.226 -0.7808 -0.8382 0.8403 33639TIP3 H266023 2.792 9.035 1.252 0.1520 0.0279 -0.2659 33640TIP3 OH266024 9.257 10.110 0.050 -0.1323 0.2304 -0.0598 33640TIP3 H166025 9.254 10.116 0.145 0.3773 3.0356 -0.1399 33640TIP3 H266026 9.334 10.161 0.026 -0.7061 0.2406 -2.0189 33641TIP3 OH266027 3.610 6.523 1.837 -0.5439 0.0381 -0.2273 33641TIP3 H166028 3.618 6.564 1.924 0.0850 0.6325 -0.5575 33641TIP3 H266029 3.559 6.443 1.853 -0.2713 0.0411 0.7194 33642TIP3 OH266030 4.633 1.858 2.951 -0.0609 0.6283 -0.3102 33642TIP3 H166031 4.690 1.917 2.902 -0.5437 -0.1360 -1.8606 33642TIP3 H266032 4.556 1.911 2.972 0.6307 1.2813 0.6358 33643TIP3 OH266033 11.841 7.389 2.245 0.4288 0.1720 -0.0979 33643TIP3 H166034 11.917 7.394 2.302 -1.4137 1.6672 2.4085 33643TIP3 H266035 11.796 7.472 2.257 -1.4119 -0.4898 -1.8395 33644TIP3 OH266036 9.542 0.619 14.037 -0.3807 -0.4029 -0.2578 33644TIP3 H166037 9.589 0.684 14.088 2.1890 -2.0295 -0.4001 33644TIP3 H266038 9.562 0.640 13.946 -0.6496 -0.6056 -0.3674 33645TIP3 OH266039 5.017 9.254 8.791 0.2725 0.2552 -0.1400 33645TIP3 H166040 5.061 9.318 8.735 0.9546 -1.1219 -1.2340 33645TIP3 H266041 5.069 9.174 8.781 0.0508 -0.2117 1.9921 33646TIP3 OH266042 6.188 1.772 0.020 0.1722 -0.5522 0.3051 33646TIP3 H166043 6.162 1.785 0.112 0.5862 0.4145 0.3010 33646TIP3 H266044 6.256 1.838 0.006 2.3002 -2.6548 0.1810 33647TIP3 OH266045 11.980 0.345 0.058 0.0422 -0.1636 -0.1066 33647TIP3 H166046 12.021 0.261 0.040 0.7557 -0.2743 1.7511 33647TIP3 H266047 11.981 0.392 14.208 0.4232 -1.6571 -0.9649 33648TIP3 OH266048 6.048 9.969 10.577 -0.3117 0.7072 -0.0039 33648TIP3 H166049 6.134 9.977 10.535 0.0150 1.0291 0.7055 33648TIP3 H266050 6.068 9.944 10.668 -1.0464 -1.1126 -0.3096 33649TIP3 OH266051 7.623 0.331 8.611 0.0437 0.1361 -0.1407 33649TIP3 H166052 7.577 0.250 8.634 1.7161 -0.6745 0.4814 33649TIP3 H266053 7.623 0.382 8.691 0.4819 0.0094 -0.0606 33650TIP3 OH266054 10.645 1.132 12.951 0.2158 -0.0387 -0.0695 33650TIP3 H166055 10.725 1.173 12.917 -0.4217 0.5909 -0.8536 33650TIP3 H266056 10.668 1.106 13.040 1.2281 0.3322 -0.2020 33651TIP3 OH266057 6.997 1.415 13.323 -0.1455 0.2943 -0.3439 33651TIP3 H166058 7.025 1.476 13.392 0.5146 0.7310 -0.9941 33651TIP3 H266059 6.906 1.394 13.347 0.5720 -0.8687 1.5913 33652TIP3 OH266060 4.666 7.298 11.013 0.0356 0.6409 0.1429 33652TIP3 H166061 4.752 7.265 10.988 -0.0259 1.9235 -2.1051 33652TIP3 H266062 4.606 7.226 10.995 0.5072 0.1125 0.6602 33653TIP3 OH266063 10.358 0.731 9.795 -0.3522 0.2526 -0.5281 33653TIP3 H166064 10.333 0.660 9.736 1.2704 -0.2813 -0.6206 33653TIP3 H266065 10.392 0.687 9.873 -0.1153 0.9318 -0.2399 33654TIP3 OH266066 10.430 0.973 3.062 -0.2398 -0.4624 -0.2505 33654TIP3 H166067 10.518 1.007 3.082 -0.7891 -0.1461 1.8694 33654TIP3 H266068 10.434 0.880 3.085 -0.6133 -0.3154 0.4324 33655TIP3 OH266069 5.786 4.896 12.070 0.4665 -0.0516 -0.0495 33655TIP3 H166070 5.778 4.822 12.130 0.9999 0.5439 0.7840 33655TIP3 H266071 5.726 4.877 11.999 -2.3416 0.5129 1.9941 33656TIP3 OH266072 10.903 7.739 0.515 0.3775 -0.3375 -0.5677 33656TIP3 H166073 10.978 7.791 0.543 -0.0570 -0.4148 0.8443 33656TIP3 H266074 10.827 7.795 0.531 0.1218 -0.1915 -2.1547 33657TIP3 OH266075 6.589 5.192 3.059 0.4634 -0.1990 -0.4567 33657TIP3 H166076 6.599 5.202 3.154 0.6548 1.0444 -0.5945 33657TIP3 H266077 6.508 5.239 3.038 -0.4520 -1.7863 -0.7285 33658TIP3 OH266078 2.951 9.401 2.065 -0.0570 0.2731 -0.3548 33658TIP3 H166079 2.910 9.353 1.993 -0.1434 0.5536 -0.4893 33658TIP3 H266080 3.031 9.438 2.029 -0.2769 0.7093 -0.4029 33659TIP3 OH266081 7.092 8.577 1.463 -0.5503 -0.2658 0.6128 33659TIP3 H166082 7.129 8.497 1.424 0.2811 0.4151 -0.0341 33659TIP3 H266083 7.163 8.612 1.517 0.2054 1.6616 -1.5188 33660TIP3 OH266084 0.738 7.982 10.941 0.1038 -0.1186 -0.5999 33660TIP3 H166085 0.772 8.028 10.865 -0.0430 0.8598 -0.0903 33660TIP3 H266086 0.664 8.035 10.970 0.7897 0.1095 0.8320 33661TIP3 OH266087 0.995 2.618 10.849 0.1144 0.0031 -0.0510 33661TIP3 H166088 0.977 2.665 10.768 2.2327 -2.6426 -2.2626 33661TIP3 H266089 1.087 2.592 10.842 -0.3702 -2.7344 1.8635 33662TIP3 OH266090 9.445 12.036 2.857 0.1381 0.1342 0.0865 33662TIP3 H166091 9.518 12.097 2.869 -0.3835 1.0034 -0.9634 33662TIP3 H266092 9.480 11.951 2.883 0.9012 0.8485 1.5372 33663TIP3 OH266093 4.302 0.712 3.566 -0.1711 0.0151 0.4361 33663TIP3 H166094 4.312 0.670 3.480 2.2546 -0.0676 0.6955 33663TIP3 H266095 4.293 0.639 3.627 -0.2305 0.0214 0.4350 33664TIP3 OH266096 2.996 9.241 2.718 -0.0181 0.7176 -0.0824 33664TIP3 H166097 3.038 9.320 2.752 -0.9638 0.4672 1.8210 33664TIP3 H266098 2.902 9.262 2.717 -0.3790 -0.6343 1.3166 33665TIP3 OH266099 3.022 7.718 3.727 0.4826 -0.4745 0.3506 33665TIP3 H166100 2.929 7.740 3.733 1.0558 2.4663 -0.0264 33665TIP3 H266101 3.046 7.738 3.637 2.2636 2.7246 1.3967 33666TIP3 OH266102 6.269 10.995 9.451 -0.0077 0.1196 0.1036 33666TIP3 H166103 6.277 10.928 9.384 1.6564 0.2138 0.1690 33666TIP3 H266104 6.192 11.046 9.425 -0.6029 -1.0930 -0.5756 33667TIP3 OH266105 4.424 3.180 1.599 0.2781 -0.0516 0.0729 33667TIP3 H166106 4.492 3.244 1.622 0.5483 -0.4243 0.3168 33667TIP3 H266107 4.411 3.192 1.504 -1.0863 1.7251 0.4345 33668TIP3 OH266108 5.047 6.136 3.742 0.1887 0.3655 -0.1454 33668TIP3 H166109 4.956 6.108 3.750 0.0937 0.6452 -0.2420 33668TIP3 H266110 5.051 6.219 3.789 0.2068 0.7616 -0.8413 33669TIP3 OH266111 7.979 4.798 2.870 -0.0652 -0.2943 -0.2283 33669TIP3 H166112 8.024 4.866 2.819 -0.8583 -0.2632 -0.9156 33669TIP3 H266113 7.987 4.827 2.961 -0.7221 0.9409 -0.5310 33670TIP3 OH266114 8.089 9.255 4.130 -0.0926 -0.2426 -0.3228 33670TIP3 H166115 8.045 9.327 4.174 -0.0128 -1.1895 1.4151 33670TIP3 H266116 8.048 9.250 4.044 -0.4596 1.5136 -0.2794 33671TIP3 OH266117 8.184 7.575 9.955 -0.1809 -0.0489 -0.5657 33671TIP3 H166118 8.116 7.555 9.891 -2.4601 0.3066 1.5854 33671TIP3 H266119 8.207 7.490 9.994 0.0376 -0.0711 -0.7416 33672TIP3 OH266120 6.702 9.868 9.323 -0.1888 0.0779 0.5013 33672TIP3 H166121 6.778 9.914 9.360 -0.3849 -0.6639 1.8758 33672TIP3 H266122 6.724 9.857 9.230 1.8196 -0.9370 1.0356 33673TIP3 OH266123 6.726 6.944 12.303 -0.4081 0.0673 0.3936 33673TIP3 H166124 6.750 6.884 12.374 0.5991 -0.5378 -0.4280 33673TIP3 H266125 6.746 6.895 12.223 1.7989 1.9553 -0.3358 33674TIP3 OH266126 0.910 9.572 12.027 0.0594 -0.3372 -0.6606 33674TIP3 H166127 0.857 9.492 12.027 0.4016 -0.6479 1.7678 33674TIP3 H266128 0.855 9.637 11.984 -1.1034 -1.3792 -0.8022 33675TIP3 OH266129 10.372 10.884 0.117 0.3687 0.7274 -0.3278 33675TIP3 H166130 10.292 10.890 0.065 0.1828 -1.9819 -0.5095 33675TIP3 H266131 10.411 10.801 0.091 1.3623 0.2586 2.3407 33676TIP3 OH266132 3.397 5.470 12.505 -0.1321 -0.0888 0.1497 33676TIP3 H166133 3.302 5.482 12.508 -0.0983 1.1646 -1.8990 33676TIP3 H266134 3.412 5.410 12.431 0.6056 -1.7321 1.5636 33677TIP3 OH266135 5.127 10.866 0.110 -0.1737 -0.3811 0.0631 33677TIP3 H166136 5.162 10.786 0.071 1.0544 -0.2722 0.8761 33677TIP3 H266137 5.130 10.931 0.040 0.3856 -0.6256 -0.1439 33678TIP3 OH266138 8.569 4.119 12.233 0.3142 0.0039 0.3220 33678TIP3 H166139 8.568 4.204 12.278 0.2401 -1.1113 2.5696 33678TIP3 H266140 8.644 4.124 12.174 0.3456 1.6115 0.4483 33679TIP3 OH266141 4.993 4.660 3.146 0.0940 0.2901 0.2624 33679TIP3 H166142 4.955 4.744 3.119 0.6622 0.2369 -0.7463 33679TIP3 H266143 5.083 4.681 3.169 -0.5605 0.4798 3.0005 33680TIP3 OH266144 3.996 2.033 2.743 0.2478 -0.2126 -0.0357 33680TIP3 H166145 4.018 1.952 2.698 0.9579 -0.0016 -0.0844 33680TIP3 H266146 3.967 2.005 2.830 0.0606 -0.5456 -0.2045 33681TIP3 OH266147 4.201 2.661 4.487 0.2823 -0.6260 -0.1740 33681TIP3 H166148 4.244 2.740 4.455 -1.1019 0.4344 0.4809 33681TIP3 H266149 4.211 2.666 4.582 -1.6547 -0.0709 0.0455 33682TIP3 OH266150 9.334 10.828 5.114 0.1242 -0.3180 0.1710 33682TIP3 H166151 9.320 10.803 5.023 2.4033 -0.1588 -0.2783 33682TIP3 H266152 9.395 10.902 5.110 -1.0546 0.8159 1.7782 33683TIP3 OH266153 6.080 6.232 12.541 0.2815 -0.2337 0.3113 33683TIP3 H166154 6.124 6.305 12.586 1.7478 -1.1329 0.4148 33683TIP3 H266155 6.082 6.257 12.448 0.2938 0.0934 0.3973 33684TIP3 OH266156 0.359 2.061 9.957 0.4346 -0.2111 -0.2188 33684TIP3 H166157 0.340 1.969 9.978 -3.2734 0.7503 1.4365 33684TIP3 H266158 0.277 2.095 9.923 1.7919 2.4751 -1.0525 33685TIP3 OH266159 4.524 7.838 13.999 -0.1004 0.1625 0.3770 33685TIP3 H166160 4.612 7.876 13.989 -0.7729 1.7750 0.3087 33685TIP3 H266161 4.534 7.773 14.069 1.0533 0.6760 0.7181 33686TIP3 OH266162 4.584 6.729 13.078 0.0460 -0.4172 0.0481 33686TIP3 H166163 4.573 6.668 13.005 0.4007 -0.7611 0.2807 33686TIP3 H266164 4.656 6.786 13.050 -0.3194 -0.0666 -0.1904 33687TIP3 OH266165 12.223 6.931 5.114 0.3594 0.0864 0.1551 33687TIP3 H166166 12.212 7.020 5.080 1.6850 0.1158 -0.2396 33687TIP3 H266167 12.214 6.941 5.209 0.4220 0.6239 0.1088 33688TIP3 OH266168 7.830 2.663 2.018 -0.1188 0.1618 -0.4864 33688TIP3 H166169 7.855 2.755 2.024 2.6395 -0.5686 0.2933 33688TIP3 H266170 7.904 2.615 2.053 -1.2301 -2.4266 -1.4222 33689TIP3 OH266171 10.146 1.739 12.967 0.4722 0.6502 -0.1505 33689TIP3 H166172 10.101 1.823 12.957 -0.0905 0.5087 0.9890 33689TIP3 H266173 10.088 1.675 12.926 0.7640 0.7766 -0.7620 33690TIP3 OH266174 6.040 6.886 11.252 -0.1189 0.0861 0.0539 33690TIP3 H166175 6.119 6.833 11.239 -0.6307 -0.2393 -2.1653 33690TIP3 H266176 6.035 6.899 11.346 2.5963 0.1439 0.2604 33691TIP3 OH266177 7.375 7.446 13.916 0.2422 0.1705 -0.1840 33691TIP3 H166178 7.359 7.520 13.974 -1.2115 -0.4784 0.3064 33691TIP3 H266179 7.288 7.423 13.882 0.6766 -1.2274 -0.4170 33692TIP3 OH266180 2.041 6.564 11.918 -0.2227 -0.4844 0.2897 33692TIP3 H166181 2.007 6.474 11.921 0.1933 -0.6974 -0.9016 33692TIP3 H266182 2.059 6.585 12.010 0.0769 -1.7776 0.5483 33693TIP3 OH266183 1.172 6.374 2.383 0.7199 0.4189 -0.8350 33693TIP3 H166184 1.210 6.410 2.303 -0.2442 -1.1532 -2.0498 33693TIP3 H266185 1.078 6.373 2.368 0.4729 0.5723 0.5381 33694TIP3 OH266186 4.328 6.451 12.198 -0.4396 -0.4113 -0.0123 33694TIP3 H166187 4.423 6.455 12.191 -0.3476 2.2686 1.3975 33694TIP3 H266188 4.311 6.376 12.256 0.7545 -1.1102 -0.5280 33695TIP3 OH266189 9.512 3.979 9.504 0.6576 0.1998 0.4016 33695TIP3 H166190 9.547 4.057 9.547 1.7362 -0.6569 1.1119 33695TIP3 H266191 9.585 3.917 9.501 -0.7186 -1.6295 1.8973 33696TIP3 OH266192 6.708 2.898 3.598 -0.3088 0.1112 -0.5134 33696TIP3 H166193 6.656 2.825 3.633 2.1223 -0.5920 1.9787 33696TIP3 H266194 6.720 2.875 3.506 0.3937 -2.7442 0.1807 33697TIP3 OH266195 0.596 8.012 9.127 -0.1537 -0.3357 0.0160 33697TIP3 H166196 0.626 7.922 9.120 1.1079 -0.0177 1.0308 33697TIP3 H266197 0.675 8.065 9.116 -0.1321 0.5163 3.2913 33698TIP3 OH266198 11.794 9.678 13.297 0.7594 -0.0394 0.5444 33698TIP3 H166199 11.731 9.608 13.316 -0.0392 0.3026 -0.7556 33698TIP3 H266200 11.830 9.656 13.212 1.6150 0.3568 0.7930 33699TIP3 OH266201 1.714 5.243 12.912 0.3895 0.0845 -0.0295 33699TIP3 H166202 1.798 5.283 12.935 -0.3467 2.0572 -0.5614 33699TIP3 H266203 1.714 5.240 12.817 -1.0872 2.4067 -0.1653 33700TIP3 OH266204 8.761 11.554 4.291 -0.3591 0.3598 -0.0612 33700TIP3 H166205 8.781 11.461 4.278 -2.3666 0.0460 -1.2671 33700TIP3 H266206 8.741 11.587 4.204 -1.3040 1.5212 0.5681 33701TIP3 OH266207 4.141 10.491 14.125 -0.2948 1.1621 -0.1247 33701TIP3 H166208 4.143 10.398 14.102 -0.6332 1.4632 -1.4369 33701TIP3 H266209 4.227 10.508 14.162 0.4049 0.7076 -1.4706 33702TIP3 OH266210 10.585 4.703 12.367 -0.2633 0.2777 0.1756 33702TIP3 H166211 10.662 4.750 12.397 1.5177 -1.6157 -1.1546 33702TIP3 H266212 10.519 4.718 12.435 1.5351 1.2690 1.7778 33703TIP3 OH266213 6.660 0.392 9.543 -0.8099 -0.1327 -0.2534 33703TIP3 H166214 6.682 0.425 9.456 0.9936 -1.5124 -0.3745 33703TIP3 H266215 6.577 0.346 9.531 -1.9446 1.9208 -0.6398 33704TIP3 OH266216 5.733 0.711 9.758 -0.0527 0.0194 -0.3360 33704TIP3 H166217 5.722 0.695 9.851 0.8513 -2.0360 -0.5210 33704TIP3 H266218 5.716 0.805 9.747 0.2778 0.3986 1.9392 33705TIP3 OH266219 6.565 10.224 9.955 0.0674 -0.3610 -0.7327 33705TIP3 H166220 6.516 10.282 9.897 -0.7412 -2.0111 -1.7865 33705TIP3 H266221 6.654 10.261 9.957 -0.6239 1.3695 -0.6412 33706TIP3 OH266222 9.458 3.263 3.081 -0.0815 0.6509 -0.7536 33706TIP3 H166223 9.364 3.247 3.078 -0.0894 0.1589 1.0092 33706TIP3 H266224 9.475 3.320 3.006 -2.0978 2.3327 -0.0375 33707TIP3 OH266225 3.364 10.126 4.274 0.2562 -0.2443 0.2515 33707TIP3 H166226 3.445 10.113 4.224 0.4939 -1.7127 0.9586 33707TIP3 H266227 3.371 10.065 4.347 -1.6612 -0.6818 0.1176 33708TIP3 OH266228 7.364 4.177 2.300 -0.0672 0.4636 -0.4234 33708TIP3 H166229 7.283 4.208 2.342 0.7779 0.8291 0.9860 33708TIP3 H266230 7.415 4.256 2.284 -0.5064 0.3821 -2.5627 33709TIP3 OH266231 11.901 10.313 11.094 -0.2896 -0.4796 -0.4373 33709TIP3 H166232 11.950 10.326 11.012 0.6345 -1.2835 -0.0242 33709TIP3 H266233 11.942 10.372 11.156 -0.9697 0.1032 -0.5232 33710TIP3 OH266234 6.833 7.074 9.314 0.1255 0.2726 0.2426 33710TIP3 H166235 6.923 7.061 9.343 -0.1200 0.2336 1.0117 33710TIP3 H266236 6.841 7.124 9.233 0.9046 -1.2155 -0.6326 33711TIP3 OH266237 8.618 8.223 11.026 -0.3251 -0.4345 0.3189 33711TIP3 H166238 8.563 8.151 10.997 0.3677 -1.2480 0.9727 33711TIP3 H266239 8.622 8.213 11.121 -1.1208 1.1273 0.5521 33712TIP3 OH266240 9.918 3.019 13.275 -0.7094 -0.4838 0.0597 33712TIP3 H166241 9.907 3.112 13.297 -1.9694 -0.8133 0.9816 33712TIP3 H266242 9.830 2.982 13.285 0.2995 -2.4636 3.0795 33713TIP3 OH266243 11.944 8.524 14.133 0.0078 0.2212 -0.3547 33713TIP3 H166244 11.982 8.465 14.198 1.1468 1.1829 -0.1080 33713TIP3 H266245 11.876 8.571 14.181 -0.4766 -0.4304 -0.3890 33714TIP3 OH266246 2.621 9.345 2.321 0.1655 -0.0428 -0.3714 33714TIP3 H166247 2.589 9.272 2.373 1.9177 -1.9450 -1.8234 33714TIP3 H266248 2.709 9.320 2.295 1.6277 3.4318 0.5805 33715TIP3 OH266249 6.140 11.407 5.015 -0.4589 -0.3189 -0.0483 33715TIP3 H166250 6.074 11.465 4.975 -2.4761 -0.5067 2.7574 33715TIP3 H266251 6.132 11.325 4.966 -0.8942 0.2898 -1.0329 33716TIP3 OH266252 9.941 12.191 4.348 0.6581 0.4451 -0.0279 33716TIP3 H166253 9.934 12.252 4.274 -0.6393 -0.3460 -0.5977 33716TIP3 H266254 10.006 12.231 4.406 0.1375 2.1844 -0.5646 33717TIP3 OH266255 12.159 7.834 9.820 -0.7986 0.6026 0.0152 33717TIP3 H166256 12.211 7.783 9.882 -1.6002 -0.4880 -0.1805 33717TIP3 H266257 12.135 7.913 9.869 -0.9130 0.0414 0.8877 33718TIP3 OH266258 6.336 4.088 0.646 0.6319 0.2497 0.0244 33718TIP3 H166259 6.374 4.016 0.596 1.7740 -1.0910 2.6521 33718TIP3 H266260 6.241 4.076 0.636 0.8108 -1.1558 -0.2333 33719TIP3 OH266261 8.564 2.992 13.697 0.6745 -0.1837 -0.1484 33719TIP3 H166262 8.519 2.922 13.744 1.2769 0.3463 1.2685 33719TIP3 H266263 8.626 2.946 13.640 1.4300 -0.8235 1.1368 33720TIP3 OH266264 1.322 5.916 1.017 0.8743 0.0832 0.0776 33720TIP3 H166265 1.346 5.827 0.993 -0.5138 -0.6987 1.4064 33720TIP3 H266266 1.226 5.915 1.021 0.7605 1.9209 -0.8820 33721TIP3 OH266267 8.460 12.248 1.560 0.0203 -0.0173 -0.4433 33721TIP3 H166268 8.439 12.171 1.507 0.5691 -0.4513 -0.0530 33721TIP3 H266269 8.542 0.020 1.523 0.9325 -0.8959 0.6926 33722TIP3 OH266270 2.149 4.053 12.696 -0.2496 -0.6974 -0.4288 33722TIP3 H166271 2.071 4.012 12.732 0.6079 -1.7162 0.3148 33722TIP3 H266272 2.218 3.988 12.706 0.9699 0.5917 -0.0231 33723TIP3 OH266273 10.349 0.273 0.268 0.1536 0.1277 -0.6453 33723TIP3 H166274 10.308 0.187 0.269 0.9550 -0.3028 1.5704 33723TIP3 H266275 10.278 0.334 0.287 0.2334 -0.5213 2.2511 33724TIP3 OH266276 5.787 1.784 4.257 -0.0711 -0.4089 -0.4732 33724TIP3 H166277 5.704 1.768 4.303 -0.8672 0.9417 -1.3505 33724TIP3 H266278 5.783 1.876 4.234 1.4049 -0.4896 -1.1198 33725TIP3 OH266279 1.702 11.305 13.960 0.5718 -0.0196 0.0115 33725TIP3 H166280 1.630 11.293 13.897 1.1860 -2.2258 -0.3683 33725TIP3 H266281 1.688 11.236 14.025 1.3453 0.6667 0.9271 33726TIP3 OH266282 4.524 5.134 9.714 0.9369 -0.1087 0.2322 33726TIP3 H166283 4.522 5.156 9.807 0.1567 -1.7765 0.6488 33726TIP3 H266284 4.596 5.071 9.705 0.3213 -0.7791 -0.0809 33727TIP3 OH266285 8.816 10.731 0.992 -0.5190 -0.4647 -0.0652 33727TIP3 H166286 8.906 10.697 0.992 -0.0045 0.8291 -0.5864 33727TIP3 H266287 8.775 10.689 0.917 0.2105 0.2919 -0.9110 33728TIP3 OH266288 6.154 12.042 2.934 0.3931 -0.8968 0.5556 33728TIP3 H166289 6.106 12.043 3.017 0.2777 -1.4322 0.5030 33728TIP3 H266290 6.242 12.071 2.956 -0.1191 0.7548 0.5372 33729TIP3 OH266291 5.828 5.261 14.052 0.4726 0.1127 -0.1140 33729TIP3 H166292 5.904 5.249 14.109 0.2652 -1.7280 -0.1467 33729TIP3 H266293 5.768 5.314 14.104 0.8192 -0.4280 0.8766 33730TIP3 OH266294 0.299 3.005 12.434 0.0928 -0.2685 0.3639 33730TIP3 H166295 0.339 2.932 12.482 1.0954 0.7406 1.1393 33730TIP3 H266296 0.251 2.964 12.363 3.6416 -1.5681 -1.5235 33731TIP3 OH266297 11.512 1.883 2.755 -0.5121 0.7105 0.1283 33731TIP3 H166298 11.516 1.975 2.784 -0.9395 0.0848 2.4306 33731TIP3 H266299 11.421 1.858 2.769 0.1196 -0.7768 2.2315 33732TIP3 OH266300 0.969 12.108 12.957 0.1022 0.6166 0.4312 33732TIP3 H166301 1.018 12.169 13.012 -1.0622 2.6095 -0.6245 33732TIP3 H266302 0.932 12.162 12.888 -0.7570 -1.3662 -0.7569 33733TIP3 OH266303 7.857 8.262 13.568 -0.3603 -0.4532 -0.0563 33733TIP3 H166304 7.910 8.218 13.635 -0.2631 1.4228 1.1639 33733TIP3 H266305 7.785 8.303 13.618 -1.6541 -0.9868 -1.4004 33734TIP3 OH266306 9.234 7.031 12.449 0.0333 -0.2903 -0.1251 33734TIP3 H166307 9.244 6.947 12.404 -0.4076 -0.7243 0.5649 33734TIP3 H266308 9.207 7.007 12.538 -0.5265 0.5956 -0.0447 33735TIP3 OH266309 1.834 8.446 5.006 -0.1281 0.2771 0.1246 33735TIP3 H166310 1.742 8.466 5.022 0.1404 1.4955 0.2908 33735TIP3 H266311 1.841 8.352 5.018 -1.6447 -0.0769 -1.3694 33736TIP3 OH266312 1.761 3.254 9.511 0.3788 0.1679 0.4273 33736TIP3 H166313 1.842 3.207 9.494 -0.1459 -0.2770 -0.9688 33736TIP3 H266314 1.707 3.192 9.560 -0.0049 -0.4206 -0.7130 33737TIP3 OH266315 3.286 8.374 3.517 -0.2801 -0.0133 0.3504 33737TIP3 H166316 3.254 8.451 3.470 0.1879 -0.9474 -1.5857 33737TIP3 H266317 3.379 8.371 3.499 -0.7677 -2.9849 -2.8233 33738TIP3 OH266318 2.062 9.669 13.953 0.1462 0.2178 -0.1979 33738TIP3 H166319 1.987 9.609 13.953 1.0519 -0.9581 1.0587 33738TIP3 H266320 2.126 9.628 13.895 1.9513 -1.7198 2.8573 33739TIP3 OH266321 10.137 7.122 2.523 0.1093 -0.2646 0.2778 33739TIP3 H166322 10.122 7.066 2.600 -1.3603 0.3142 0.4473 33739TIP3 H266323 10.185 7.197 2.558 0.5330 -0.5792 0.3846 33740TIP3 OH266324 9.309 8.238 1.078 0.0566 0.4877 0.1083 33740TIP3 H166325 9.331 8.306 1.015 1.3896 0.8700 0.9270 33740TIP3 H266326 9.250 8.281 1.140 -0.1431 0.5231 -0.1086 33741TIP3 OH266327 12.016 4.519 2.255 -0.3432 0.2639 0.0141 33741TIP3 H166328 12.073 4.446 2.230 1.4932 1.6861 -0.1413 33741TIP3 H266329 12.075 4.584 2.292 -1.8981 1.7790 -0.0534 33742TIP3 OH266330 8.962 8.456 9.030 -0.0358 -0.3026 -0.2321 33742TIP3 H166331 8.969 8.551 9.042 2.4604 -0.2937 -0.9881 33742TIP3 H266332 8.912 8.425 9.105 -2.4547 1.7519 -0.8581 33743TIP3 OH266333 10.402 2.547 4.112 0.1833 0.3937 1.0288 33743TIP3 H166334 10.382 2.455 4.096 -0.3618 0.7272 -0.3849 33743TIP3 H266335 10.474 2.566 4.052 -0.3542 1.1152 0.5883 33744TIP3 OH266336 9.325 4.287 12.629 -0.1678 0.4414 0.4916 33744TIP3 H166337 9.322 4.193 12.645 -1.4564 0.4542 0.3661 33744TIP3 H266338 9.418 4.305 12.614 0.1322 -0.7579 0.7828 33745TIP3 OH266339 5.030 8.045 9.433 0.0780 -0.0233 -0.1250 33745TIP3 H166340 5.097 8.076 9.493 0.8678 -1.2454 -0.3302 33745TIP3 H266341 4.950 8.091 9.459 0.8234 0.8583 0.6320 33746TIP3 OH266342 10.111 2.063 3.675 -0.1277 0.0567 0.2300 33746TIP3 H166343 10.142 2.090 3.761 1.4189 -0.7002 -0.0468 33746TIP3 H266344 10.108 2.143 3.624 -0.8901 0.4842 0.9200 33747TIP3 OH266345 9.020 9.545 3.372 0.3505 0.3812 -0.1827 33747TIP3 H166346 8.929 9.528 3.349 -0.0197 1.9833 -0.0103 33747TIP3 H266347 9.016 9.608 3.444 1.5807 -0.8964 1.0473 33748TIP3 OH266348 8.107 3.782 3.279 0.1036 0.7905 0.0766 33748TIP3 H166349 8.173 3.745 3.338 0.5071 2.3760 0.6925 33748TIP3 H266350 8.117 3.877 3.290 -2.6527 1.0838 0.5958 33749TIP3 OH266351 6.630 7.754 9.928 0.0145 0.0618 0.0580 33749TIP3 H166352 6.677 7.732 10.009 -1.0637 0.5327 0.8345 33749TIP3 H266353 6.624 7.671 9.881 -0.4925 -0.5150 1.0907 33750TIP3 OH266354 3.477 3.331 2.780 0.3697 0.3949 -0.0210 33750TIP3 H166355 3.559 3.291 2.810 -0.9443 -0.7733 2.2040 33750TIP3 H266356 3.468 3.300 2.690 2.3421 0.5695 -0.3424 33751TIP3 OH266357 9.889 7.982 5.513 -0.0890 0.2949 0.6967 33751TIP3 H166358 9.951 7.911 5.531 -0.1385 -0.6360 -2.2491 33751TIP3 H266359 9.941 8.062 5.526 1.6439 -0.4425 -1.0842 33752TIP3 OH266360 12.118 4.822 10.971 -0.3909 0.4318 0.6525 33752TIP3 H166361 12.175 4.820 10.894 -0.1274 -0.6140 0.8576 33752TIP3 H266362 12.030 4.834 10.935 -0.1192 1.5217 0.3009 33753TIP3 OH266363 12.077 11.256 5.304 -1.1389 -0.6999 -0.6280 33753TIP3 H166364 12.133 11.179 5.295 0.7242 0.3969 0.6538 33753TIP3 H266365 12.063 11.286 5.215 3.4671 0.9975 -1.0655 33754TIP3 OH266366 8.626 0.278 9.661 0.0007 -0.1787 0.7256 33754TIP3 H166367 8.709 0.240 9.690 1.4133 2.0351 -0.1362 33754TIP3 H266368 8.615 0.245 9.572 0.7682 0.6545 0.2997 33755TIP3 OH266369 5.556 3.759 0.458 -0.0168 0.5119 0.1655 33755TIP3 H166370 5.461 3.751 0.470 -0.1388 -0.0568 -1.0583 33755TIP3 H266371 5.592 3.683 0.504 -0.1350 0.7673 0.6937 33756TIP3 OH266372 4.613 4.318 1.663 -0.1599 0.6968 -0.2476 33756TIP3 H166373 4.701 4.314 1.626 -0.5847 -0.7533 -1.1833 33756TIP3 H266374 4.566 4.381 1.608 -0.2524 -0.0475 -1.0540 33757TIP3 OH266375 6.370 2.057 9.950 -0.0575 -0.1147 -0.2563 33757TIP3 H166376 6.277 2.051 9.970 -0.2861 0.8822 -0.9704 33757TIP3 H266377 6.398 1.966 9.938 -1.5041 -0.3494 -2.4761 33758TIP3 OH266378 9.245 11.414 2.912 -0.1721 -0.1917 0.2210 33758TIP3 H166379 9.211 11.356 2.844 -1.1479 0.6741 -0.0603 33758TIP3 H266380 9.337 11.390 2.921 -0.1016 -0.5312 -1.1846 33759TIP3 OH266381 10.402 2.291 12.687 -0.5541 0.6333 0.4412 33759TIP3 H166382 10.316 2.305 12.726 -1.3003 -0.3221 -0.7863 33759TIP3 H266383 10.446 2.230 12.747 -1.0581 0.4510 0.6293 33760TIP3 OH266384 11.759 1.822 1.515 -0.5293 -0.5048 -0.5692 33760TIP3 H166385 11.697 1.855 1.450 -0.2506 0.1228 -0.5226 33760TIP3 H266386 11.706 1.769 1.574 -0.8378 -0.8431 -1.1363 33761TIP3 OH266387 8.212 7.928 10.873 -0.0576 -0.2904 0.3988 33761TIP3 H166388 8.152 7.981 10.926 -0.5572 -1.8545 1.4477 33761TIP3 H266389 8.156 7.885 10.809 0.0575 -1.0951 0.8333 33762TIP3 OH266390 2.633 5.734 1.679 -0.2614 0.4486 0.5244 33762TIP3 H166391 2.637 5.827 1.656 0.0876 0.5935 1.1591 33762TIP3 H266392 2.553 5.726 1.731 -0.4092 0.3471 0.2849 33763TIP3 OH266393 10.922 8.699 13.090 0.5007 -0.2156 0.8407 33763TIP3 H166394 10.830 8.672 13.078 1.0074 -1.4545 -0.6291 33763TIP3 H266395 10.929 8.718 13.183 -1.4312 0.6288 0.8708 33764TIP3 OH266396 6.333 7.036 4.288 -0.0011 -0.7340 -0.3675 33764TIP3 H166397 6.245 6.999 4.295 1.3091 -3.9170 1.7227 33764TIP3 H266398 6.359 7.055 4.378 0.6018 2.7370 -1.1216 33765TIP3 OH266399 3.145 9.152 4.745 -0.4527 0.0117 -0.3777 33765TIP3 H166400 3.185 9.226 4.699 -2.0015 1.6730 0.7833 33765TIP3 H266401 3.076 9.122 4.686 -0.8221 0.5114 -0.2037 33766TIP3 OH266402 1.858 12.231 11.214 0.4457 0.2722 -0.3146 33766TIP3 H166403 1.915 0.023 11.158 -0.6907 -0.2836 -2.0628 33766TIP3 H266404 1.873 0.004 11.302 2.2198 1.2443 -0.9433 33767TIP3 OH266405 9.826 7.713 10.068 -0.2457 -0.2746 -0.4218 33767TIP3 H166406 9.838 7.644 10.132 1.6235 -0.7664 -1.2368 33767TIP3 H266407 9.796 7.788 10.119 1.6081 -0.5100 1.1304 33768TIP3 OH266408 7.743 3.665 12.735 -0.1119 0.5314 0.2568 33768TIP3 H166409 7.703 3.746 12.702 1.6915 1.1074 -0.6090 33768TIP3 H266410 7.763 3.614 12.657 1.1827 0.4441 0.6215 33769TIP3 OH266411 4.051 2.401 5.924 0.2868 -0.2273 -0.4585 33769TIP3 H166412 4.068 2.328 5.983 -0.5550 0.4649 0.6747 33769TIP3 H266413 3.976 2.372 5.871 0.8962 -0.7562 -1.0474 33770TIP3 OH266414 7.733 5.646 14.227 0.0530 0.1539 -0.0029 33770TIP3 H166415 7.729 5.692 0.078 -1.0064 0.7186 -0.3494 33770TIP3 H266416 7.818 5.602 14.228 2.4145 4.1371 -0.6812 33771TIP3 OH266417 6.410 7.645 5.068 0.1259 -0.1524 0.3732 33771TIP3 H166418 6.362 7.680 4.993 -1.2039 0.0383 1.2781 33771TIP3 H266419 6.389 7.704 5.140 -0.7975 -1.8197 1.5404 33772TIP3 OH266420 5.602 0.250 11.712 0.5342 -0.3380 0.4702 33772TIP3 H166421 5.523 0.256 11.764 -0.0780 -2.3979 -0.1359 33772TIP3 H266422 5.650 0.176 11.749 -0.1728 -2.2234 -2.0859 33773TIP3 OH266423 10.150 11.512 11.018 0.0930 0.3676 -0.0659 33773TIP3 H166424 10.087 11.454 10.975 -0.6557 1.0519 0.1018 33773TIP3 H266425 10.127 11.508 11.111 1.0786 -0.3267 0.1746 33774TIP3 OH266426 5.588 5.807 4.336 0.9462 -0.6659 0.1482 33774TIP3 H166427 5.542 5.723 4.348 0.3471 -0.1455 1.8074 33774TIP3 H266428 5.674 5.782 4.304 0.0838 -1.7790 -1.4444 33775TIP3 OH266429 9.299 10.817 10.042 -0.1483 -0.4752 -0.3322 33775TIP3 H166430 9.365 10.774 9.988 0.1238 -1.9966 1.1030 33775TIP3 H266431 9.234 10.849 9.980 0.4255 -1.6497 -1.5923 33776TIP3 OH266432 9.364 2.648 10.283 0.8416 -0.5143 -0.7188 33776TIP3 H166433 9.317 2.657 10.366 0.4236 1.3097 -1.1056 33776TIP3 H266434 9.451 2.618 10.308 0.2269 -1.5861 0.2241 33777TIP3 OH266435 10.237 12.011 11.917 0.6177 0.4410 0.2154 33777TIP3 H166436 10.240 11.925 11.959 -0.0631 0.9996 1.4832 33777TIP3 H266437 10.160 12.053 11.956 0.3227 1.2428 -1.1579 33778TIP3 OH266438 3.191 2.627 2.183 0.0287 0.4169 0.8824 33778TIP3 H166439 3.257 2.611 2.116 -1.1353 0.1261 -0.2521 33778TIP3 H266440 3.238 2.668 2.255 1.7479 -1.2876 0.8112 33779TIP3 OH266441 0.580 7.567 14.156 -0.9367 0.2973 0.6453 33779TIP3 H166442 0.582 7.633 14.087 -0.4890 -0.6384 -0.2573 33779TIP3 H266443 0.592 7.484 14.110 2.3942 -0.1631 2.0967 33780TIP3 OH266444 6.150 11.190 0.688 0.4489 0.2027 0.1061 33780TIP3 H166445 6.065 11.216 0.652 -0.6414 -2.4278 0.4856 33780TIP3 H266446 6.206 11.177 0.612 0.5195 1.8290 -0.1536 33781TIP3 OH266447 11.263 7.078 13.753 -0.4257 -0.0155 0.2357 33781TIP3 H166448 11.348 7.122 13.750 -0.3379 -0.1684 0.4714 33781TIP3 H266449 11.278 7.000 13.806 -0.2860 -0.9818 -1.1783 33782TIP3 OH266450 1.372 4.744 5.093 -0.7293 -0.4457 -0.3567 33782TIP3 H166451 1.311 4.674 5.118 -0.3750 -0.0650 1.7182 33782TIP3 H266452 1.323 4.795 5.028 -1.6578 -1.5807 -0.6014 33783TIP3 OH266453 5.187 9.519 9.743 0.0143 -0.1884 -0.4178 33783TIP3 H166454 5.262 9.528 9.685 -0.0782 0.6652 -0.4273 33783TIP3 H266455 5.145 9.438 9.716 1.0125 -0.7544 -0.3090 33784TIP3 OH266456 6.413 10.181 3.477 -0.0286 -0.2473 0.1562 33784TIP3 H166457 6.496 10.132 3.470 -0.8961 -1.8765 0.7497 33784TIP3 H266458 6.400 10.218 3.390 1.8487 0.9522 0.3275 33785TIP3 OH266459 3.399 3.636 2.220 -0.1490 -0.3412 0.3948 33785TIP3 H166460 3.421 3.666 2.132 -2.2747 0.6250 0.1104 33785TIP3 H266461 3.311 3.599 2.211 0.3478 -1.9614 1.7769 33786TIP3 OH266462 3.197 2.184 12.358 0.4205 0.4804 0.0284 33786TIP3 H166463 3.138 2.200 12.284 1.7149 0.0387 -1.1378 33786TIP3 H266464 3.146 2.210 12.435 -0.9827 0.9096 -1.0011 33787TIP3 OH266465 7.151 4.930 14.226 0.0104 0.2842 0.0104 33787TIP3 H166466 7.120 4.849 14.184 -0.7204 0.9164 -0.7025 33787TIP3 H266467 7.157 4.908 0.086 -1.4220 -0.2316 0.0047 33788TIP3 OH266468 8.992 3.983 10.575 0.1697 0.6440 0.2304 33788TIP3 H166469 9.031 4.053 10.628 0.7278 1.2886 -0.9858 33788TIP3 H266470 8.934 4.029 10.515 0.9636 0.1342 -0.9620 33789TIP3 OH266471 1.405 1.692 1.811 0.5613 -0.1170 -0.0613 33789TIP3 H166472 1.480 1.656 1.858 1.3578 2.5057 0.8300 33789TIP3 H266473 1.341 1.713 1.880 -0.1587 -0.3999 -0.6226 33790TIP3 OH266474 5.532 6.922 11.955 -0.6085 0.1248 0.6345 33790TIP3 H166475 5.447 6.964 11.962 0.0060 1.1101 2.6793 33790TIP3 H266476 5.550 6.921 11.860 -3.3962 -1.2656 0.0358 33791TIP3 OH266477 0.312 9.950 4.243 0.1849 0.2912 0.0306 33791TIP3 H166478 0.264 9.947 4.160 1.8057 0.3699 -0.9569 33791TIP3 H266479 0.346 10.039 4.248 0.1811 0.2580 0.7434 33792TIP3 OH266480 9.452 2.036 3.076 0.0727 -0.1877 0.3230 33792TIP3 H166481 9.540 2.020 3.041 0.1208 -0.1192 0.4100 33792TIP3 H266482 9.400 1.961 3.047 0.4657 -0.8661 1.3115 33793TIP3 OH266483 9.480 9.088 9.987 -0.0073 -0.4760 -0.2425 33793TIP3 H166484 9.419 9.064 10.057 -0.9220 -1.4235 -1.3252 33793TIP3 H266485 9.425 9.095 9.909 0.7119 2.1628 -0.6240 33794TIP3 OH266486 10.515 2.007 1.132 -0.2722 -0.0498 -0.2718 33794TIP3 H166487 10.489 2.088 1.176 1.3942 -0.3692 1.4084 33794TIP3 H266488 10.461 1.939 1.172 -0.6829 0.0311 -0.6844 33795TIP3 OH266489 1.709 1.014 11.193 0.6910 0.1635 0.3599 33795TIP3 H166490 1.638 0.965 11.152 1.1881 -1.3312 1.2227 33795TIP3 H266491 1.672 1.045 11.276 1.0640 -0.7356 0.8743 33796TIP3 OH266492 3.892 4.302 2.309 -0.4133 0.5533 0.3531 33796TIP3 H166493 3.913 4.349 2.228 -1.2309 1.0639 0.4223 33796TIP3 H266494 3.950 4.226 2.309 -0.4882 0.4809 -0.7713 33797TIP3 OH266495 9.631 3.891 0.070 -0.2673 0.4209 -0.1327 33797TIP3 H166496 9.591 3.933 14.227 -0.9618 -2.5376 -1.5451 33797TIP3 H266497 9.715 3.860 0.039 -0.6198 -0.9443 0.2200 33798TIP3 OH266498 1.453 7.048 11.217 -0.3656 0.1217 -0.1593 33798TIP3 H166499 1.385 6.982 11.200 1.1843 -1.4623 -0.5405 33798TIP3 H266500 1.416 7.129 11.184 -1.2748 -1.0882 -2.3600 33799TIP3 OH266501 5.806 4.222 14.092 0.2987 -0.2335 -0.7373 33799TIP3 H166502 5.779 4.172 14.169 1.6935 0.3810 0.1808 33799TIP3 H266503 5.868 4.287 14.126 1.0561 -0.0469 -2.4039 33800TIP3 OH266504 3.934 12.082 11.098 0.2456 0.1308 -0.0944 33800TIP3 H166505 4.014 12.072 11.151 -0.6439 -1.2051 1.0628 33800TIP3 H266506 3.928 12.000 11.049 -1.0019 -0.2511 0.6754 33801TIP3 OH266507 1.311 3.579 3.258 0.2668 0.0639 0.5702 33801TIP3 H166508 1.271 3.660 3.290 0.5644 -0.1962 1.6499 33801TIP3 H266509 1.378 3.608 3.197 0.8074 0.6689 1.4377 33802TIP3 OH266510 7.552 11.064 0.186 -0.3551 -0.0926 0.3285 33802TIP3 H166511 7.550 11.114 0.105 -0.7191 -0.2043 0.2642 33802TIP3 H266512 7.638 11.023 0.188 1.1388 2.8639 1.8120 33803TIP3 OH266513 5.431 8.479 10.859 0.0335 -0.5492 -0.4658 33803TIP3 H166514 5.346 8.495 10.818 0.1531 -1.2090 -0.9951 33803TIP3 H266515 5.410 8.428 10.937 -0.4184 2.5567 1.6167 33804TIP3 OH266516 0.305 6.602 4.493 1.1576 0.3962 0.3353 33804TIP3 H166517 0.335 6.548 4.420 2.0944 0.6868 0.4906 33804TIP3 H266518 0.211 6.609 4.481 1.1158 -0.7090 -0.0671 33805TIP3 OH266519 8.794 5.173 8.971 0.1183 0.1635 -0.1669 33805TIP3 H166520 8.823 5.112 9.038 -1.2975 0.3729 0.6885 33805TIP3 H266521 8.874 5.200 8.925 0.9095 -1.2646 0.3337 33806TIP3 OH266522 3.986 4.381 3.543 1.2902 -0.4085 -0.2957 33806TIP3 H166523 3.908 4.431 3.566 2.2563 1.3171 -0.5617 33806TIP3 H266524 3.971 4.353 3.453 1.3530 0.7601 -0.6918 33807TIP3 OH266525 6.688 7.727 12.466 0.6354 0.5451 -0.2993 33807TIP3 H166526 6.615 7.693 12.518 1.1957 -0.8650 -0.3950 33807TIP3 H266527 6.655 7.729 12.377 1.6245 -3.2652 -0.9364 33808TIP3 OH266528 10.953 1.244 14.199 0.7735 -0.4725 0.4943 33808TIP3 H166529 10.995 1.295 0.035 0.5832 -2.4877 2.1921 33808TIP3 H266530 10.950 1.303 14.124 3.1398 1.0111 1.4670 33809TIP3 OH266531 4.135 8.555 3.318 0.4963 0.0882 0.3188 33809TIP3 H166532 4.058 8.572 3.264 0.9794 0.3039 -0.3069 33809TIP3 H266533 4.197 8.513 3.258 1.2967 0.9501 0.5250 33810TIP3 OH266534 5.234 5.473 13.920 0.4284 0.1248 0.5848 33810TIP3 H166535 5.292 5.510 13.987 -0.0335 0.1957 0.9447 33810TIP3 H266536 5.150 5.460 13.964 -0.0368 0.6620 -0.1162 33811TIP3 OH266537 8.198 4.549 1.195 0.0980 0.0549 0.2680 33811TIP3 H166538 8.185 4.606 1.272 -0.6752 -1.1954 1.1142 33811TIP3 H266539 8.286 4.515 1.205 0.4983 0.9367 -0.1441 33812TIP3 OH266540 8.747 11.434 10.909 -0.0530 0.1461 -0.6948 33812TIP3 H166541 8.827 11.412 10.958 0.8579 0.5195 -1.9642 33812TIP3 H266542 8.779 11.479 10.831 -1.5124 0.1697 -1.2971 33813TIP3 OH266543 9.749 10.655 1.433 0.4904 0.1067 0.4661 33813TIP3 H166544 9.808 10.651 1.508 0.1202 -0.2371 0.7434 33813TIP3 H266545 9.709 10.742 1.438 -1.2284 -0.7068 1.9890 33814TIP3 OH266546 10.524 6.498 4.649 0.0879 -0.0134 -0.2979 33814TIP3 H166547 10.528 6.590 4.626 -0.8898 0.4227 1.1083 33814TIP3 H266548 10.599 6.485 4.708 -0.2345 0.1081 0.1511 33815TIP3 OH266549 1.546 11.965 3.071 0.1321 0.5767 0.4957 33815TIP3 H166550 1.604 11.911 3.123 0.0277 0.0206 0.0385 33815TIP3 H266551 1.582 11.960 2.982 -0.3158 0.6430 0.3097 33816TIP3 OH266552 4.646 10.691 13.623 -0.0486 -0.1484 -0.6921 33816TIP3 H166553 4.658 10.599 13.645 0.0453 0.3572 1.6515 33816TIP3 H266554 4.551 10.704 13.624 -0.0390 -0.0850 -0.3054 33817TIP3 OH266555 6.367 0.139 0.454 0.0004 -0.1251 0.1136 33817TIP3 H166556 6.323 0.195 0.390 -1.7110 1.5347 2.5523 33817TIP3 H266557 6.459 0.165 0.450 0.1833 -0.8711 -2.3540 33818TIP3 OH266558 4.016 7.958 10.048 -0.5240 -0.2536 0.0256 33818TIP3 H166559 3.983 7.883 9.998 0.0251 -0.7915 0.4465 33818TIP3 H266560 3.960 8.031 10.022 -0.1562 -0.4814 -1.4664 33819TIP3 OH266561 8.322 3.634 3.776 -0.0771 0.1271 -0.3778 33819TIP3 H166562 8.369 3.651 3.858 0.3401 -1.1634 -0.3254 33819TIP3 H266563 8.231 3.622 3.802 -0.3358 1.8042 -0.3781 33820TIP3 OH266564 1.521 4.037 3.984 0.3605 0.1092 0.3027 33820TIP3 H166565 1.551 3.974 4.050 0.1559 0.0777 0.3693 33820TIP3 H266566 1.569 4.118 4.004 -0.2754 0.3331 0.9895 33821TIP3 OH266567 9.463 1.697 3.563 -0.3319 0.2160 -0.2044 33821TIP3 H166568 9.415 1.637 3.507 -0.6124 0.9717 -0.7983 33821TIP3 H266569 9.499 1.763 3.503 -0.5719 0.9969 0.4838 33822TIP3 OH266570 7.168 10.842 9.862 -0.3524 -0.2156 -0.5512 33822TIP3 H166571 7.227 10.847 9.937 0.2425 -1.5558 -0.8915 33822TIP3 H266572 7.217 10.794 9.796 -1.0430 0.5338 -1.6451 33823TIP3 OH266573 0.673 5.673 9.621 -0.0312 0.0324 0.5622 33823TIP3 H166574 0.694 5.633 9.705 -1.3595 -0.4564 0.6888 33823TIP3 H266575 0.592 5.723 9.638 0.7505 1.5561 0.0450 33824TIP3 OH266576 9.999 2.863 12.836 -0.2589 0.1030 0.1017 33824TIP3 H166577 10.029 2.794 12.896 -0.1222 0.8551 0.9158 33824TIP3 H266578 10.063 2.933 12.845 -0.6390 0.5246 -0.3820 33825TIP3 OH266579 2.735 9.700 11.263 -0.1218 -0.0701 -0.2979 33825TIP3 H166580 2.822 9.689 11.224 -0.6693 0.0407 -1.5970 33825TIP3 H266581 2.716 9.615 11.303 -0.1077 -0.6751 -1.5062 33826TIP3 OH266582 5.009 3.337 3.915 -0.0215 -0.4001 0.0957 33826TIP3 H166583 5.032 3.258 3.865 -0.6769 -0.7122 0.2762 33826TIP3 H266584 5.092 3.366 3.953 0.1567 -1.2711 0.4042 33827TIP3 OH266585 9.733 2.667 8.999 -0.0963 0.1084 -0.2119 33827TIP3 H166586 9.646 2.655 9.037 -0.3879 -2.0299 -1.3799 33827TIP3 H266587 9.732 2.614 8.919 0.7597 3.7252 -2.8407 33828TIP3 OH266588 0.698 2.675 2.214 0.1853 0.1134 -0.1049 33828TIP3 H166589 0.654 2.746 2.167 -0.2837 0.5214 0.9207 33828TIP3 H266590 0.657 2.595 2.180 1.4907 0.2272 -2.0775 33829TIP3 OH266591 0.634 8.113 12.605 0.1833 0.4080 0.3063 33829TIP3 H166592 0.614 8.205 12.588 -0.6633 0.2499 0.4206 33829TIP3 H266593 0.715 8.097 12.558 -0.0481 1.0262 -0.3088 33830TIP3 OH266594 12.208 9.585 5.107 -0.2386 -0.1173 0.2516 33830TIP3 H166595 12.144 9.574 5.036 -0.7221 0.6646 0.5600 33830TIP3 H266596 12.157 9.620 5.180 0.5703 0.6978 0.4403 33831TIP3 OH266597 7.288 11.191 2.679 -0.1627 -0.3760 -0.3482 33831TIP3 H166598 7.287 11.132 2.754 0.5813 -2.7233 -2.0679 33831TIP3 H266599 7.241 11.144 2.610 -1.2649 1.9125 -1.2778 33832TIP3 OH266600 8.409 0.694 11.024 0.3651 -0.3223 -0.0613 33832TIP3 H166601 8.486 0.661 11.071 0.2466 -0.4103 0.0697 33832TIP3 H266602 8.357 0.739 11.090 -0.7837 -2.1376 0.3299 33833TIP3 OH266603 6.646 8.021 10.214 0.1664 0.7193 -0.3885 33833TIP3 H166604 6.616 7.936 10.245 1.2944 -0.0798 -1.3637 33833TIP3 H266605 6.586 8.084 10.254 -0.0830 -0.4417 1.1634 33834TIP3 OH266606 7.728 12.146 2.570 0.1671 0.0459 -0.4562 33834TIP3 H166607 7.763 12.114 2.653 0.6881 -0.9868 -1.0615 33834TIP3 H266608 7.744 12.240 2.572 -1.9551 0.4570 1.6241 33835TIP3 OH266609 8.824 6.277 11.710 0.4329 0.1143 0.0849 33835TIP3 H166610 8.878 6.200 11.722 0.9943 0.6461 1.0837 33835TIP3 H266611 8.818 6.288 11.615 1.8943 -0.0733 -0.0468 33836TIP3 OH266612 11.933 8.541 2.192 -0.4766 -0.2025 -0.3974 33836TIP3 H166613 12.006 8.521 2.132 0.1093 -0.9871 0.5624 33836TIP3 H266614 11.956 8.498 2.274 -1.7509 0.0399 0.1094 33837TIP3 OH266615 12.171 1.279 0.617 -0.1852 0.3003 -0.1064 33837TIP3 H166616 12.132 1.357 0.657 -0.5801 0.6241 -1.1098 33837TIP3 H266617 12.174 1.215 0.688 -1.9122 0.4869 0.1633 33838TIP3 OH266618 9.980 7.113 10.077 -0.0627 -0.6007 0.5674 33838TIP3 H166619 9.893 7.142 10.105 -0.9126 -1.6835 -0.8495 33838TIP3 H266620 10.039 7.150 10.143 -1.6095 -0.0998 1.7404 33839TIP3 OH266621 11.358 3.434 14.104 -0.0329 0.0522 -0.3560 33839TIP3 H166622 11.378 3.466 14.016 -0.6582 0.1243 -0.4755 33839TIP3 H266623 11.314 3.507 14.147 -3.1019 -1.1351 -1.2079 33840TIP3 OH266624 6.584 7.126 1.218 -0.0094 0.1554 -0.2649 33840TIP3 H166625 6.678 7.136 1.228 0.0029 -1.1073 1.3692 33840TIP3 H266626 6.547 7.198 1.269 0.0740 -0.0216 0.0464 33841TIP3 OH266627 10.036 0.966 3.822 -0.3002 0.1495 0.0004 33841TIP3 H166628 10.107 1.031 3.822 -0.2800 0.1539 -1.4118 33841TIP3 H266629 9.978 0.995 3.752 -1.0281 -0.5839 0.3000 33842TIP3 OH266630 10.596 9.167 0.335 0.8148 0.0012 -0.0187 33842TIP3 H166631 10.640 9.252 0.339 0.9789 0.0851 -2.2490 33842TIP3 H266632 10.506 9.185 0.363 1.6053 0.2231 2.6328 33843TIP3 OH266633 0.718 6.893 11.281 -0.4201 0.4409 1.3036 33843TIP3 H166634 0.713 6.806 11.319 -2.0991 -0.2937 -0.4447 33843TIP3 H266635 0.810 6.918 11.290 0.8242 -2.7749 -0.7011 33844TIP3 OH266636 5.480 7.487 13.508 -0.1843 0.2246 -0.7905 33844TIP3 H166637 5.415 7.521 13.570 0.1173 -0.5415 -0.0290 33844TIP3 H266638 5.562 7.527 13.536 -0.1860 0.5242 -1.2164 33845TIP3 OH266639 1.853 3.033 12.477 0.0966 -0.0246 -0.3292 33845TIP3 H166640 1.802 3.045 12.397 0.9444 -0.0858 -0.8884 33845TIP3 H266641 1.842 2.941 12.498 2.7221 -0.9562 -2.4170 33846TIP3 OH266642 10.980 8.965 5.294 0.4442 0.1918 -0.2938 33846TIP3 H166643 11.062 8.920 5.315 0.8022 0.4850 -1.0305 33846TIP3 H266644 10.912 8.900 5.315 1.0034 -1.1897 -2.4355 33847TIP3 OH266645 9.670 0.429 1.830 0.0475 0.2099 0.3413 33847TIP3 H166646 9.621 0.369 1.774 -0.7941 -0.4325 1.7085 33847TIP3 H266647 9.761 0.404 1.819 -0.1937 -0.5348 -0.0100 33848TIP3 OH266648 5.022 2.723 11.775 0.2889 0.1922 0.2549 33848TIP3 H166649 4.998 2.784 11.705 1.6058 -0.0738 -0.4575 33848TIP3 H266650 5.022 2.777 11.854 -0.8484 0.5814 0.0138 33849TIP3 OH266651 8.298 1.261 1.834 -0.2888 0.0700 0.2787 33849TIP3 H166652 8.304 1.165 1.834 1.0243 0.1083 -1.0118 33849TIP3 H266653 8.332 1.287 1.748 -0.2938 1.7186 0.7365 33850TIP3 OH266654 8.176 8.388 4.524 -0.2221 -0.0275 0.7181 33850TIP3 H166655 8.210 8.318 4.580 -0.7780 -0.8184 0.0939 33850TIP3 H266656 8.210 8.468 4.562 1.0144 -0.6860 1.0484 33851TIP3 OH266657 5.097 9.398 3.380 -0.3685 -0.1140 -1.4392 33851TIP3 H166658 5.023 9.399 3.441 -0.5053 0.6254 -1.6083 33851TIP3 H266659 5.093 9.483 3.337 0.0923 -0.3954 -2.0425 33852TIP3 OH266660 6.346 11.055 13.203 -0.1060 -0.2772 -0.0982 33852TIP3 H166661 6.306 11.106 13.273 0.1433 0.0318 -0.1797 33852TIP3 H266662 6.308 10.967 13.212 -2.0091 0.3788 -1.1271 33853TIP3 OH266663 6.073 11.743 4.350 0.1660 -0.2202 -0.0080 33853TIP3 H166664 6.073 11.668 4.409 1.6226 1.3034 2.0518 33853TIP3 H266665 5.980 11.761 4.336 -0.2779 -3.1507 -1.6962 33854TIP3 OH266666 10.519 3.620 0.745 -0.0521 -0.0357 -0.3181 33854TIP3 H166667 10.578 3.695 0.756 -1.1805 0.5363 2.5162 33854TIP3 H266668 10.549 3.556 0.810 0.0072 -1.5253 -1.7432 33855TIP3 OH266669 6.008 9.605 10.277 0.3293 -0.2151 -0.2546 33855TIP3 H166670 6.089 9.628 10.321 -0.5149 -0.0705 1.3137 33855TIP3 H266671 5.939 9.633 10.338 -0.8674 -1.4377 -0.9774 33856TIP3 OH266672 5.470 5.419 10.304 0.8199 -0.4938 -0.2403 33856TIP3 H166673 5.456 5.514 10.312 -1.4434 -0.7194 -0.6314 33856TIP3 H266674 5.513 5.394 10.385 1.8799 0.9188 -0.3196 33857TIP3 OH266675 0.681 0.863 3.684 -0.1476 0.5621 0.2405 33857TIP3 H166676 0.664 0.804 3.758 -0.5723 0.9392 0.4468 33857TIP3 H266677 0.766 0.834 3.650 -1.6680 -2.1739 -1.6125 33858TIP3 OH266678 1.326 8.604 0.494 -0.2639 -0.1925 0.0255 33858TIP3 H166679 1.258 8.651 0.542 -0.2734 0.5515 -0.6946 33858TIP3 H266680 1.378 8.561 0.562 -0.8575 0.0495 0.6412 33859TIP3 OH266681 7.172 9.460 3.022 -0.8276 -0.0411 -0.5773 33859TIP3 H166682 7.155 9.390 3.086 1.3086 0.9474 1.2376 33859TIP3 H266683 7.244 9.510 3.061 -0.2528 1.3751 -3.2444 33860TIP3 OH266684 5.845 6.442 11.904 0.4707 0.7454 0.5818 33860TIP3 H166685 5.788 6.396 11.965 1.0359 -1.1894 -0.2636 33860TIP3 H266686 5.930 6.445 11.949 0.1551 2.0801 1.1268 33861TIP3 OH266687 3.280 10.084 3.641 0.2469 -0.1887 -0.6094 33861TIP3 H166688 3.312 10.050 3.724 -0.2717 0.7279 -0.0294 33861TIP3 H266689 3.232 10.010 3.603 -0.9688 -0.1195 0.6981 33862TIP3 OH266690 12.202 7.766 5.682 0.4746 -0.0083 -0.5029 33862TIP3 H166691 12.236 7.706 5.747 1.6564 3.0224 1.9180 33862TIP3 H266692 12.125 7.806 5.723 0.7185 1.3616 -1.3166 33863TIP3 OH266693 0.033 10.974 10.648 -0.5142 -0.3935 -0.1155 33863TIP3 H166694 0.091 11.047 10.670 1.1119 -1.5447 -0.4280 33863TIP3 H266695 12.259 10.946 10.733 -1.0721 0.6455 0.0228 33864TIP3 OH266696 6.749 0.108 13.891 -0.1450 0.1321 -0.1043 33864TIP3 H166697 6.782 0.192 13.861 -1.2581 0.2536 -1.0072 33864TIP3 H266698 6.772 0.047 13.821 0.7603 -0.3614 0.5947 33865TIP3 OH266699 4.663 5.886 2.957 -0.1416 0.6762 0.1828 33865TIP3 H166700 4.733 5.903 3.020 0.3008 3.1658 -0.8652 33865TIP3 H266701 4.625 5.803 2.985 0.4970 1.3174 3.2665 33866TIP3 OH266702 1.060 7.644 13.816 0.9781 -0.0562 0.0247 33866TIP3 H166703 1.057 7.555 13.781 -0.7681 -0.3562 0.8089 33866TIP3 H266704 0.981 7.651 13.870 3.3305 0.4021 3.8010 33867TIP3 OH266705 1.611 0.744 12.278 0.1629 -0.0417 -0.4795 33867TIP3 H166706 1.532 0.700 12.307 1.3697 -3.1196 -1.4754 33867TIP3 H266707 1.681 0.705 12.330 1.7408 -2.1341 -3.8356 33868TIP3 OH266708 2.569 5.309 9.839 0.6173 -0.7056 -0.3499 33868TIP3 H166709 2.533 5.377 9.782 1.0314 0.2853 0.5439 33868TIP3 H266710 2.539 5.333 9.927 1.9961 -0.8413 0.1780 33869TIP3 OH266711 10.516 5.371 2.995 -0.3815 0.4305 0.1677 33869TIP3 H166712 10.605 5.395 3.020 -0.0955 -0.6681 0.2447 33869TIP3 H266713 10.527 5.310 2.922 -1.0448 -0.1982 0.5866 33870TIP3 OH266714 9.921 4.333 11.883 -0.5228 0.1946 0.2394 33870TIP3 H166715 10.003 4.353 11.837 -2.1046 1.0381 -2.4484 33870TIP3 H266716 9.878 4.418 11.893 -1.7308 -0.4070 0.2339 33871TIP3 OH266717 11.259 9.675 10.242 -0.0751 -0.2242 0.3015 33871TIP3 H166718 11.206 9.634 10.174 -1.3499 0.3275 0.9356 33871TIP3 H266719 11.349 9.664 10.212 -0.5746 -0.6033 -1.1297 33872TIP3 OH266720 7.983 0.227 1.753 -0.3373 -0.3239 0.0223 33872TIP3 H166721 7.979 0.307 1.702 -4.4028 -0.5856 -0.3620 33872TIP3 H266722 7.910 0.174 1.720 0.3699 -2.9190 2.2939 33873TIP3 OH266723 9.954 1.219 3.011 -0.4382 0.0371 -0.0239 33873TIP3 H166724 10.046 1.243 3.002 -0.5381 0.2261 -0.5850 33873TIP3 H266725 9.906 1.300 2.998 -0.7049 -0.1514 -0.2372 33874TIP3 OH266726 6.026 7.600 2.230 0.1675 -0.3628 -0.2872 33874TIP3 H166727 6.030 7.513 2.270 -1.0952 -0.1906 0.2816 33874TIP3 H266728 5.932 7.621 2.229 0.4351 0.8772 -0.6651 33875TIP3 OH266729 0.160 2.877 11.444 0.6539 -0.0755 -0.0867 33875TIP3 H166730 0.235 2.937 11.435 -0.3543 1.6960 2.2967 33875TIP3 H266731 0.088 2.924 11.402 0.6573 -1.4221 -1.6673 33876TIP3 OH266732 9.628 1.530 12.675 -0.8261 -0.1803 0.0507 33876TIP3 H166733 9.679 1.472 12.731 -0.2780 1.3567 1.1904 33876TIP3 H266734 9.557 1.475 12.643 0.6730 -1.9749 -0.3903 33877TIP3 OH266735 8.791 1.362 1.406 -1.1699 0.3813 0.2708 33877TIP3 H166736 8.818 1.300 1.474 0.4983 0.9065 0.1494 33877TIP3 H266737 8.783 1.445 1.453 -1.2057 0.5045 0.0466 33878TIP3 OH266738 4.045 4.016 2.071 0.2274 -0.2557 -0.0965 33878TIP3 H166739 3.972 4.032 2.012 -0.4531 2.2528 1.2853 33878TIP3 H266740 4.123 4.026 2.016 -0.4042 1.2206 -0.7813 33879TIP3 OH266741 8.086 6.301 12.982 -0.1351 -0.1288 -0.1706 33879TIP3 H166742 8.080 6.360 13.057 -1.8710 -0.4503 -0.0025 33879TIP3 H266743 8.125 6.221 13.018 0.3067 0.1870 0.0690 33880TIP3 OH266744 10.653 1.819 0.623 0.1654 -0.1020 0.2468 33880TIP3 H166745 10.706 1.874 0.682 1.4748 -3.3351 2.3493 33880TIP3 H266746 10.563 1.835 0.652 0.7158 -0.9289 2.6553 33881TIP3 OH266747 9.739 2.388 11.770 -0.5232 0.0954 -0.4333 33881TIP3 H166748 9.697 2.404 11.855 0.4205 1.4898 -0.1867 33881TIP3 H266749 9.668 2.356 11.714 -1.5327 0.7264 0.4323 33882TIP3 OH266750 0.436 7.446 2.668 0.1433 0.0557 -0.5758 33882TIP3 H166751 0.453 7.428 2.576 -0.4351 2.0503 -1.1260 33882TIP3 H266752 0.355 7.497 2.667 0.0065 -0.0892 1.0713 33883TIP3 OH266753 10.611 3.973 4.108 0.2651 -0.1299 -0.2058 33883TIP3 H166754 10.550 3.949 4.038 1.1779 -1.6657 -0.5192 33883TIP3 H266755 10.698 3.963 4.069 0.7802 -0.3696 0.9578 33884TIP3 OH266756 1.572 7.779 1.613 -0.3511 -0.4785 -0.5755 33884TIP3 H166757 1.649 7.722 1.607 0.3594 0.4217 -0.2171 33884TIP3 H266758 1.548 7.796 1.522 1.7127 1.6250 -0.8218 33885TIP3 OH266759 8.283 5.445 11.457 0.2639 0.0676 -0.2261 33885TIP3 H166760 8.277 5.450 11.553 -0.9171 1.0889 -0.3215 33885TIP3 H266761 8.243 5.361 11.435 2.6604 -1.2950 0.2822 33886TIP3 OH266762 9.579 6.265 10.467 -0.1702 -0.5492 0.1905 33886TIP3 H166763 9.544 6.298 10.549 -0.3463 -0.3715 0.0440 33886TIP3 H266764 9.504 6.224 10.423 -0.2846 0.1462 -0.2831 33887TIP3 OH266765 7.746 0.675 13.330 -0.2552 -0.7404 0.1619 33887TIP3 H166766 7.697 0.757 13.336 0.6083 -0.1921 -0.0175 33887TIP3 H266767 7.691 0.617 13.277 -0.0028 0.3946 -1.4137 33888TIP3 OH266768 10.500 5.271 3.263 -0.1611 0.2867 -0.4789 33888TIP3 H166769 10.504 5.318 3.180 -1.5021 0.7495 -0.3077 33888TIP3 H266770 10.461 5.186 3.241 -0.9331 0.5790 -0.2663 33889TIP3 OH266771 11.317 0.467 0.313 -0.0342 -0.1716 0.1996 33889TIP3 H166772 11.330 0.494 0.404 -0.3433 -0.1976 0.2513 33889TIP3 H266773 11.401 0.485 0.271 0.2853 -0.6543 0.6133 33890TIP3 OH266774 3.012 3.291 3.325 -0.1923 -0.4442 -0.0223 33890TIP3 H166775 3.024 3.312 3.232 -3.3890 2.3830 0.0135 33890TIP3 H266776 3.050 3.204 3.335 1.1322 -0.4683 -3.7328 33891TIP3 OH266777 1.163 2.275 13.523 -0.0017 0.1504 0.5783 33891TIP3 H166778 1.120 2.212 13.465 0.3514 -0.4745 0.9816 33891TIP3 H266779 1.109 2.276 13.602 0.4330 -0.2555 0.8869 33892TIP3 OH266780 9.603 9.395 10.317 -0.2862 -0.7219 1.0596 33892TIP3 H166781 9.648 9.474 10.288 -2.8836 -0.2617 -2.3186 33892TIP3 H266782 9.670 9.327 10.318 1.1369 0.6062 -0.3508 33893TIP3 OH266783 6.218 3.751 13.557 -0.3979 -0.7827 0.1018 33893TIP3 H166784 6.276 3.720 13.626 -2.1018 -1.4938 1.2932 33893TIP3 H266785 6.269 3.817 13.510 -0.0185 1.7863 3.7039 33894TIP3 OH266786 5.873 3.069 13.673 -0.7846 0.0650 0.4160 33894TIP3 H166787 5.803 3.058 13.738 -1.4376 -1.4716 -0.4754 33894TIP3 H266788 5.840 3.024 13.596 0.3527 1.0888 -0.7083 33895TIP3 OH266789 10.659 3.786 10.037 -0.2121 0.1896 -0.0544 33895TIP3 H166790 10.666 3.693 10.015 1.6064 -0.2553 2.1059 33895TIP3 H266791 10.720 3.829 9.976 0.5352 -0.3144 0.3216 33896TIP3 OH266792 5.631 2.759 10.920 -0.3651 -0.0413 -0.2978 33896TIP3 H166793 5.541 2.785 10.938 -0.8148 -0.2299 -1.9997 33896TIP3 H266794 5.672 2.748 11.006 -2.1292 -0.5065 0.5217 33897TIP3 OH266795 7.789 8.262 10.783 0.0607 0.0817 0.0096 33897TIP3 H166796 7.732 8.265 10.706 0.0788 -0.5625 -0.0285 33897TIP3 H266797 7.843 8.184 10.771 0.7167 0.4889 0.2166 33898TIP3 OH266798 9.789 4.116 3.276 0.0034 -0.5860 0.4338 33898TIP3 H166799 9.714 4.072 3.316 0.8958 -1.8389 0.7887 33898TIP3 H266800 9.858 4.112 3.343 1.3981 -2.3679 -1.0212 33899TIP3 OH266801 0.328 6.012 2.368 0.3031 -0.4123 0.1981 33899TIP3 H166802 0.356 5.941 2.426 -0.6651 0.2279 1.5033 33899TIP3 H266803 0.274 5.970 2.301 1.0829 -1.1076 0.0002 33900TIP3 OH266804 5.397 4.681 12.533 -0.0697 0.1286 0.2937 33900TIP3 H166805 5.438 4.638 12.458 2.3916 0.8630 1.1203 33900TIP3 H266806 5.422 4.773 12.524 -1.0086 0.4843 1.2156 33901TIP3 OH266807 5.420 0.457 13.421 -0.4128 -0.2738 -0.7294 33901TIP3 H166808 5.348 0.457 13.484 -0.5285 0.8430 -0.8393 33901TIP3 H266809 5.385 0.500 13.344 0.5255 0.7854 -0.5878 33902TIP3 OH266810 4.485 2.245 13.614 -0.3438 0.2847 0.2239 33902TIP3 H166811 4.405 2.195 13.597 -0.5919 0.9895 -0.7736 33902TIP3 H266812 4.502 2.291 13.532 -0.5879 2.4796 1.3171 33903TIP3 OH266813 1.852 2.103 13.748 -0.2617 -0.2123 0.1581 33903TIP3 H166814 1.926 2.132 13.696 -0.7091 3.1502 1.1521 33903TIP3 H266815 1.885 2.103 13.838 -1.8212 3.4802 0.9079 33904TIP3 OH266816 4.669 5.387 14.063 -0.4076 -0.0828 0.0558 33904TIP3 H166817 4.713 5.326 14.123 -0.1430 -1.3115 -1.3248 33904TIP3 H266818 4.600 5.426 14.116 -0.0791 -1.0026 1.2180 33905TIP3 OH266819 3.244 0.438 2.668 0.7736 0.1014 0.0645 33905TIP3 H166820 3.295 0.488 2.731 1.1344 -0.8327 0.5407 33905TIP3 H266821 3.291 0.449 2.585 1.1736 0.0912 0.2871 33906TIP3 OH266822 3.758 8.279 14.137 0.3335 -0.0935 -0.3317 33906TIP3 H166823 3.695 8.207 14.137 -0.2822 0.4372 -0.3608 33906TIP3 H266824 3.732 8.334 14.210 0.2393 0.5787 -0.8618 33907TIP3 OH266825 10.774 10.248 0.650 0.3511 0.3837 0.4859 33907TIP3 H166826 10.807 10.165 0.685 0.6578 0.0147 -0.6298 33907TIP3 H266827 10.739 10.225 0.564 -0.4260 1.2491 0.5592 33908TIP3 OH266828 10.272 8.801 5.245 -0.8317 -0.5146 -0.5333 33908TIP3 H166829 10.179 8.796 5.268 -0.6375 -0.7152 0.2286 33908TIP3 H266830 10.316 8.831 5.325 -0.4522 1.5247 -1.4401 33909TIP3 OH266831 0.966 4.753 9.824 0.8350 -0.0226 -0.1048 33909TIP3 H166832 0.992 4.821 9.886 0.7792 1.6188 -1.7695 33909TIP3 H266833 0.924 4.686 9.877 0.0574 1.6727 1.5524 33910TIP3 OH266834 7.107 11.706 10.557 0.3686 -0.5018 0.2466 33910TIP3 H166835 7.051 11.667 10.624 -0.5940 -0.5636 -0.5709 33910TIP3 H266836 7.173 11.639 10.538 0.1968 -0.7694 0.5881 33911TIP3 OH266837 3.895 9.365 10.624 0.2606 0.8129 -0.3351 33911TIP3 H166838 3.872 9.276 10.652 0.4479 0.2701 -1.7869 33911TIP3 H266839 3.831 9.386 10.556 1.8611 0.6358 -1.9958 33912TIP3 OH266840 3.967 8.266 4.695 0.0493 -0.1799 -0.4934 33912TIP3 H166841 4.009 8.180 4.700 -0.5036 -0.4056 0.6069 33912TIP3 H266842 4.035 8.325 4.662 -0.1497 -1.4005 -3.2940 33913TIP3 OH266843 1.926 3.971 0.155 -0.6663 0.3309 -0.0722 33913TIP3 H166844 1.850 3.952 0.209 0.4756 1.2968 1.9505 33913TIP3 H266845 1.897 3.950 0.066 -2.4990 -1.6461 0.8962 33914TIP3 OH266846 4.139 8.833 13.369 -0.3701 0.3904 -0.1022 33914TIP3 H166847 4.062 8.889 13.357 1.1080 2.4892 -0.3076 33914TIP3 H266848 4.108 8.763 13.426 -2.9955 -0.1180 -1.9582 33915TIP3 OH266849 9.502 7.869 2.464 0.2344 0.4738 -0.0637 33915TIP3 H166850 9.477 7.929 2.393 -0.2285 1.4455 0.8977 33915TIP3 H266851 9.596 7.882 2.474 -0.1520 2.6854 1.5348 33916TIP3 OH266852 6.137 0.049 0.825 -0.0531 0.3571 -0.2950 33916TIP3 H166853 6.116 12.219 0.842 1.8734 -0.1459 -0.4611 33916TIP3 H266854 6.231 0.050 0.808 -0.2134 2.2141 -1.3711 33917TIP3 OH266855 5.801 11.913 11.982 -0.0089 -0.0568 -0.5624 33917TIP3 H166856 5.757 11.989 11.945 1.2933 1.4897 0.8762 33917TIP3 H266857 5.735 11.871 12.038 -0.3341 0.8816 -0.2251 33918TIP3 OH266858 5.995 0.338 0.534 -0.1109 -0.2693 -0.4300 33918TIP3 H166859 5.995 0.341 0.438 0.1940 0.1552 -0.4189 33918TIP3 H266860 6.088 0.335 0.558 -0.1854 -2.3716 -0.1978 33919TIP3 OH266861 5.207 5.730 0.751 -0.7726 0.7962 -0.2927 33919TIP3 H166862 5.129 5.778 0.722 -1.9137 -0.4554 0.6236 33919TIP3 H266863 5.216 5.751 0.844 -1.3940 -0.8508 0.1726 33920TIP3 OH266864 8.154 9.944 9.211 -0.3963 -0.0732 -0.3627 33920TIP3 H166865 8.100 10.023 9.209 -0.1781 0.0638 -0.9600 33920TIP3 H266866 8.175 9.927 9.120 -0.5356 -0.8922 -0.2425 33921TIP3 OH266867 5.027 5.684 3.635 -0.3053 0.6407 0.3092 33921TIP3 H166868 5.063 5.599 3.659 -1.9183 -0.0202 0.5401 33921TIP3 H266869 5.092 5.748 3.665 0.9868 -0.5022 0.0173 33922TIP3 OH266870 10.309 3.798 10.165 -0.0550 -0.4055 -0.0706 33922TIP3 H166871 10.370 3.811 10.238 1.5019 -0.8242 -1.2495 33922TIP3 H266872 10.253 3.726 10.195 -1.1836 1.1196 1.7398 33923TIP3 OH266873 2.978 8.768 3.325 -0.0994 0.5171 -0.3583 33923TIP3 H166874 2.916 8.761 3.253 1.2940 1.7093 -1.7841 33923TIP3 H266875 2.939 8.832 3.384 -1.1649 -0.3121 -0.1376 33924TIP3 OH266876 6.119 11.643 10.248 0.3876 -0.2442 -0.1040 33924TIP3 H166877 6.201 11.656 10.200 0.5597 -0.5495 0.1011 33924TIP3 H266878 6.070 11.723 10.234 1.2935 0.5267 0.8983 33925TIP3 OH266879 7.470 1.898 12.646 -0.1967 -0.1655 -0.2731 33925TIP3 H166880 7.414 1.821 12.641 -0.7724 0.2304 0.1029 33925TIP3 H266881 7.411 1.971 12.663 0.4623 0.2105 0.4785 33926TIP3 OH266882 8.721 10.236 3.201 -0.7607 0.1376 -0.4060 33926TIP3 H166883 8.648 10.278 3.155 -0.7884 2.5898 1.6402 33926TIP3 H266884 8.679 10.173 3.260 -1.2481 1.2644 0.4889 33927TIP3 OH266885 4.291 7.259 13.415 0.1292 0.2461 -0.2731 33927TIP3 H166886 4.345 7.318 13.466 0.0227 0.2452 -0.1566 33927TIP3 H266887 4.255 7.197 13.480 0.9853 -0.5265 -0.5145 33928TIP3 OH266888 6.457 10.247 1.669 -1.0688 -0.1296 -0.7353 33928TIP3 H166889 6.504 10.317 1.623 -1.0460 -0.2213 -0.8531 33928TIP3 H266890 6.526 10.191 1.704 -1.0319 0.8759 0.8985 33929TIP3 OH266891 10.209 10.045 11.662 0.1726 -0.2658 -0.1386 33929TIP3 H166892 10.218 9.950 11.671 0.1219 -0.1741 1.0355 33929TIP3 H266893 10.299 10.077 11.662 0.1753 -0.2733 0.0024 33930TIP3 OH266894 5.490 9.158 4.083 0.0384 0.2324 -0.1180 33930TIP3 H166895 5.424 9.176 4.150 1.5420 -0.1548 1.5531 33930TIP3 H266896 5.450 9.188 4.002 -2.3445 -0.3799 0.7391 33931TIP3 OH266897 10.640 10.731 9.078 -0.0491 -0.6984 -0.1534 33931TIP3 H166898 10.603 10.659 9.027 -0.1587 -0.9360 0.2556 33931TIP3 H266899 10.635 10.807 9.020 -2.8200 -0.3038 0.4520 33932TIP3 OH266900 6.611 2.143 12.432 -0.5596 0.0207 -0.2398 33932TIP3 H166901 6.571 2.141 12.345 1.6925 1.7826 -1.4196 33932TIP3 H266902 6.596 2.233 12.462 1.9791 0.6278 -0.5503 33933TIP3 OH266903 1.392 5.623 14.150 -0.0310 -0.3974 -0.1076 33933TIP3 H166904 1.478 5.651 14.182 -0.0903 -1.2612 0.8820 33933TIP3 H266905 1.408 5.594 14.061 0.6981 -0.4766 0.0399 33934TIP3 OH266906 3.371 0.596 9.421 -0.4420 -0.1107 -0.0397 33934TIP3 H166907 3.353 0.554 9.505 -0.0612 3.0447 1.7927 33934TIP3 H266908 3.285 0.622 9.387 -0.4478 0.9326 0.7379 33935TIP3 OH266909 3.851 5.759 10.700 0.2545 -0.5212 -0.1175 33935TIP3 H166910 3.904 5.680 10.712 0.3920 -0.3318 0.5261 33935TIP3 H266911 3.901 5.810 10.636 0.8623 -0.3423 0.4860 33936TIP3 OH266912 1.693 1.155 10.899 -0.6822 0.4863 0.9091 33936TIP3 H166913 1.600 1.135 10.893 -0.2281 -1.3646 -1.5491 33936TIP3 H266914 1.704 1.237 10.851 -0.6702 -1.0858 -1.9713 33937TIP3 OH266915 0.844 7.494 1.247 0.0004 0.2321 0.4720 33937TIP3 H166916 0.814 7.447 1.325 -0.7795 -0.4400 -0.2124 33937TIP3 H266917 0.776 7.560 1.231 -1.2069 -1.2672 -1.0599 33938TIP3 OH266918 5.888 2.761 4.167 0.4435 -0.3850 -0.3841 33938TIP3 H166919 5.851 2.696 4.108 0.8173 -0.6471 -0.3319 33938TIP3 H266920 5.889 2.842 4.116 -1.0943 -0.1273 -0.0779 33939TIP3 OH266921 5.359 11.015 3.978 -0.1780 0.0916 -0.0847 33939TIP3 H166922 5.453 11.029 3.966 -0.0055 0.6340 1.6858 33939TIP3 H266923 5.317 11.083 3.927 0.4631 1.1945 0.8179 33940TIP3 OH266924 8.933 4.647 0.087 0.1476 -0.1862 -0.4375 33940TIP3 H166925 8.913 4.612 0.174 -0.9942 -0.3809 -0.7566 33940TIP3 H266926 8.968 4.572 0.039 1.2059 0.0282 -0.0277 33941TIP3 OH266927 11.304 10.649 13.867 0.7271 -0.5743 -0.3398 33941TIP3 H166928 11.374 10.689 13.816 -0.5987 0.2638 -1.5610 33941TIP3 H266929 11.262 10.721 13.913 -0.1260 -0.8791 -0.6123 33942TIP3 OH266930 4.375 11.967 0.035 -0.2991 -0.3883 -0.2297 33942TIP3 H166931 4.303 12.013 0.079 -2.9956 -2.0861 -2.5026 33942TIP3 H266932 4.350 11.966 14.176 1.7244 -2.6697 -0.8612 33943TIP3 OH266933 5.380 2.186 0.720 0.2751 0.0613 -0.5457 33943TIP3 H166934 5.388 2.120 0.651 -1.9735 -1.9750 0.9750 33943TIP3 H266935 5.292 2.222 0.710 -0.2188 -0.5030 1.3869 33944TIP3 OH266936 3.399 3.911 9.867 0.0956 0.0907 -0.4226 33944TIP3 H166937 3.445 3.984 9.910 0.1924 0.0898 -0.5234 33944TIP3 H266938 3.334 3.882 9.931 -0.3869 0.6903 -0.6257 33945TIP3 OH266939 6.451 8.685 11.756 0.3320 -0.4406 -0.2649 33945TIP3 H166940 6.490 8.608 11.714 -0.6839 -0.6755 -0.8193 33945TIP3 H266941 6.423 8.654 11.842 -1.6908 -1.2285 -1.1372 33946TIP3 OH266942 6.803 5.701 4.549 0.0745 0.2128 0.1466 33946TIP3 H166943 6.877 5.725 4.605 0.1348 0.4221 -0.0219 33946TIP3 H266944 6.728 5.746 4.588 -0.0237 -0.2526 0.5012 33947TIP3 OH266945 0.363 5.239 2.436 -0.0624 -0.5581 0.0392 33947TIP3 H166946 0.419 5.170 2.401 -0.6332 -0.1050 -1.8595 33947TIP3 H266947 0.303 5.260 2.365 1.1350 3.0519 -0.1037 33948TIP3 OH266948 2.133 8.734 12.309 0.5504 0.2425 0.3644 33948TIP3 H166949 2.139 8.824 12.275 0.7376 0.5012 1.0583 33948TIP3 H266950 2.080 8.742 12.388 -0.1109 -0.3951 -0.0021 33949TIP3 OH266951 4.001 10.731 14.097 -0.2924 0.4538 -0.4636 33949TIP3 H166952 4.059 10.656 14.108 0.2758 1.0122 0.3782 33949TIP3 H266953 3.940 10.726 14.171 -0.4218 0.6789 -0.5513 33950TIP3 OH266954 10.973 1.525 2.429 0.0976 -0.1773 -0.4535 33950TIP3 H166955 10.926 1.473 2.365 -0.1995 -1.1614 0.5375 33950TIP3 H266956 11.034 1.463 2.470 0.5456 0.5240 -0.0412 33951TIP3 OH266957 4.323 3.269 10.586 -0.2860 0.3925 -0.5215 33951TIP3 H166958 4.228 3.264 10.570 -0.1622 -1.1026 -0.9562 33951TIP3 H266959 4.359 3.300 10.503 -0.3871 0.8618 -0.3905 33952TIP3 OH266960 9.183 9.573 9.703 0.5106 0.4873 0.1061 33952TIP3 H166961 9.243 9.589 9.631 0.0436 -2.6100 -1.1362 33952TIP3 H266962 9.235 9.525 9.768 -0.2299 -1.0842 -0.4130 33953TIP3 OH266963 2.483 0.267 9.477 0.0968 0.2425 -0.3515 33953TIP3 H166964 2.415 0.238 9.416 -0.1095 0.0525 -0.0320 33953TIP3 H266965 2.531 0.187 9.499 0.2571 0.3335 -0.3679 33954TIP3 OH266966 4.465 8.026 0.253 0.0614 -0.0022 0.5976 33954TIP3 H166967 4.512 8.108 0.266 -1.3203 0.7541 1.1113 33954TIP3 H266968 4.514 7.961 0.303 -0.3015 1.0913 2.4521 33955TIP3 OH266969 0.121 0.593 4.408 -0.3837 0.0227 0.4251 33955TIP3 H166970 0.098 0.678 4.372 0.5136 -1.0213 -3.0178 33955TIP3 H266971 0.038 0.555 4.435 -1.4073 0.3984 -1.9640 33956TIP3 OH266972 2.613 8.986 11.227 -0.3769 -0.4491 -0.1834 33956TIP3 H166973 2.587 8.975 11.318 2.5329 1.4127 1.0234 33956TIP3 H266974 2.650 8.900 11.203 0.8048 -0.3493 1.1622 33957TIP3 OH266975 1.885 1.664 12.268 -0.4481 -0.3189 -0.1526 33957TIP3 H166976 1.854 1.712 12.345 -1.8569 -0.9874 -0.2835 33957TIP3 H266977 1.877 1.572 12.292 0.4975 -0.5232 -0.5797 33958TIP3 OH266978 7.843 10.952 4.645 0.5800 0.2722 -0.0827 33958TIP3 H166979 7.929 10.941 4.605 1.4596 -0.5060 1.9064 33958TIP3 H266980 7.841 11.044 4.672 -0.0585 0.8333 -1.8727 33959TIP3 OH266981 8.528 9.473 8.835 0.3318 0.6587 0.8127 33959TIP3 H166982 8.455 9.535 8.839 -0.5745 -0.1041 -1.6952 33959TIP3 H266983 8.606 9.528 8.828 0.0143 1.4815 3.0330 33960TIP3 OH266984 3.762 4.478 13.998 0.3316 -0.1958 0.6421 33960TIP3 H166985 3.707 4.532 14.055 1.1861 2.6958 -1.0427 33960TIP3 H266986 3.824 4.436 14.057 0.0674 1.2665 2.0329 33961TIP3 OH266987 3.619 8.546 12.235 -0.4594 -0.1276 -0.2759 33961TIP3 H166988 3.593 8.635 12.258 -0.3456 0.5294 -2.4391 33961TIP3 H266989 3.702 8.533 12.281 -0.0974 1.1840 -0.5079 33962TIP3 OH266990 1.139 3.093 12.697 -0.9183 -0.2916 -0.1887 33962TIP3 H166991 1.103 3.093 12.608 1.3295 -0.0654 -1.1485 33962TIP3 H266992 1.068 3.057 12.750 -2.9808 1.1842 -1.7531 33963TIP3 OH266993 9.838 0.678 5.721 0.2751 0.2141 -0.2993 33963TIP3 H166994 9.848 0.590 5.757 0.9134 -0.1771 -1.3923 33963TIP3 H266995 9.917 0.724 5.748 0.1436 0.3223 -0.0973 33964TIP3 OH266996 5.220 11.342 9.490 0.1370 -0.0846 0.5396 33964TIP3 H166997 5.167 11.351 9.411 -0.8804 1.2886 1.3336 33964TIP3 H266998 5.161 11.367 9.561 0.9266 -1.6088 1.7841 33965TIP3 OH266999 4.461 9.807 9.528 0.8256 0.1568 0.2702 33965TIP3 H167000 4.445 9.772 9.441 3.6817 0.2109 -0.3695 33965TIP3 H267001 4.460 9.731 9.586 1.2237 -0.1946 -0.1820 33966TIP3 OH267002 10.432 9.092 3.966 0.8268 0.0492 0.2452 33966TIP3 H167003 10.350 9.113 4.010 0.1328 -1.0325 -0.4633 33966TIP3 H267004 10.450 9.167 3.910 -1.5451 -0.9941 -2.1967 33967TIP3 OH267005 12.174 2.331 1.642 0.0438 0.2669 -0.4100 33967TIP3 H167006 12.176 2.424 1.664 -2.2503 0.4081 -0.5061 33967TIP3 H267007 12.097 2.298 1.689 -0.1118 -1.2346 -1.6569 33968TIP3 OH267008 7.436 11.447 11.949 -0.2869 0.3183 -0.5601 33968TIP3 H167009 7.453 11.364 11.903 -0.4798 0.9231 -1.7633 33968TIP3 H267010 7.445 11.425 12.042 1.7139 -0.5889 -0.9172 33969TIP3 OH267011 0.706 6.772 10.835 -0.1133 1.1232 -0.2152 33969TIP3 H167012 0.671 6.844 10.887 -2.0239 1.1302 -1.4448 33969TIP3 H267013 0.663 6.780 10.750 1.0162 -0.3975 -0.9761 33970TIP3 OH267014 6.825 12.133 0.251 0.0687 0.0735 -0.1549 33970TIP3 H167015 6.872 12.077 0.314 -0.4097 1.2921 1.3518 33970TIP3 H267016 6.800 12.073 0.181 -0.8870 -1.7582 1.6279 33971TIP3 OH267017 1.546 6.366 13.724 -0.0981 0.0088 0.0115 33971TIP3 H167018 1.562 6.341 13.633 1.8331 1.1375 -0.0223 33971TIP3 H267019 1.565 6.286 13.774 -1.0716 -0.5881 -0.5402 33972TIP3 OH267020 3.013 4.710 0.938 -0.7973 -0.1882 0.4360 33972TIP3 H167021 2.976 4.764 0.868 0.3492 1.1006 0.7657 33972TIP3 H267022 3.108 4.721 0.929 -0.5569 -1.5517 1.0085 33973TIP3 OH267023 1.804 5.356 12.227 -0.1546 -0.6270 0.2918 33973TIP3 H167024 1.849 5.327 12.307 -0.1014 -2.7380 -0.4270 33973TIP3 H267025 1.742 5.285 12.208 0.3517 -0.5429 -1.9119 33974TIP3 OH267026 11.437 8.226 0.450 0.8193 1.0282 0.3366 33974TIP3 H167027 11.349 8.224 0.487 0.7618 -0.3714 0.1735 33974TIP3 H267028 11.429 8.282 0.373 0.8340 3.5830 2.0617 33975TIP3 OH267029 11.094 11.790 12.619 -0.0326 -0.1948 -0.1574 33975TIP3 H167030 11.142 11.869 12.647 0.8922 -0.9088 0.3256 33975TIP3 H267031 11.162 11.726 12.599 -0.7580 -1.4430 1.1399 33976TIP3 OH267032 11.522 10.680 2.155 -0.8375 -0.0835 -0.0380 33976TIP3 H167033 11.555 10.747 2.096 -1.0134 0.7603 0.7900 33976TIP3 H267034 11.441 10.718 2.191 -0.7163 -0.5628 0.7606 33977TIP3 OH267035 4.908 7.107 12.769 1.0737 0.4125 -0.1996 33977TIP3 H167036 4.931 7.148 12.852 0.1430 1.2890 -0.3500 33977TIP3 H267037 4.825 7.061 12.787 2.3622 -1.9284 0.1088 33978TIP3 OH267038 7.576 10.055 1.215 -0.7589 0.3969 0.4995 33978TIP3 H167039 7.547 10.064 1.306 0.9595 1.6828 0.9807 33978TIP3 H267040 7.567 10.143 1.178 -0.4929 0.1096 -0.2794 33979TIP3 OH267041 12.226 8.192 13.122 -0.3881 0.3841 0.3850 33979TIP3 H167042 0.020 8.266 13.146 -3.5443 2.9415 0.4465 33979TIP3 H267043 12.244 8.177 13.030 -0.0641 1.6239 0.2353 33980TIP3 OH267044 1.870 9.397 12.119 -0.4460 1.0632 -0.2664 33980TIP3 H167045 1.932 9.343 12.168 0.1432 0.7861 -1.2814 33980TIP3 H267046 1.809 9.430 12.185 0.4347 0.8650 0.6705 33981TIP3 OH267047 11.269 2.604 0.428 -0.1797 -0.2681 -0.2881 33981TIP3 H167048 11.273 2.623 0.522 -2.5352 0.0844 -0.1977 33981TIP3 H267049 11.262 2.509 0.422 -0.5027 -0.2591 -0.0711 33982TIP3 OH267050 5.937 2.825 1.860 0.2067 0.1854 0.0673 33982TIP3 H167051 5.887 2.795 1.936 0.7361 -1.0105 -0.0303 33982TIP3 H267052 6.029 2.820 1.888 0.3149 2.6149 0.3389 33983TIP3 OH267053 11.786 9.652 3.541 0.1418 -0.2149 0.2017 33983TIP3 H167054 11.871 9.677 3.506 0.7852 -2.2839 0.1776 33983TIP3 H267055 11.725 9.667 3.468 0.7196 -0.1185 -0.2703 33984TIP3 OH267056 1.274 8.638 9.996 -0.0387 -0.1987 0.3356 33984TIP3 H167057 1.251 8.562 9.942 0.3286 0.5107 -0.8788 33984TIP3 H267058 1.214 8.634 10.070 -1.8525 -0.2149 -1.0524 33985TIP3 OH267059 1.717 9.062 10.586 -0.2015 0.0566 0.0590 33985TIP3 H167060 1.659 9.111 10.528 0.5778 1.3248 0.3081 33985TIP3 H267061 1.777 9.016 10.528 0.0510 0.6560 -0.1578 33986TIP3 OH267062 11.176 0.204 3.498 -0.5048 -0.4252 -0.6405 33986TIP3 H167063 11.173 0.294 3.468 -1.4682 0.2663 1.3604 33986TIP3 H267064 11.182 0.152 3.418 -0.8347 1.3576 -1.8766 33987TIP3 OH267065 6.013 10.831 10.053 0.4049 0.1423 -0.3835 33987TIP3 H167066 5.991 10.792 10.138 1.5780 -2.5597 -1.2011 33987TIP3 H267067 6.109 10.835 10.053 0.4270 -0.1082 -1.6468 33988TIP3 OH267068 0.745 10.515 11.821 -0.6370 0.0171 0.0851 33988TIP3 H167069 0.692 10.595 11.817 -0.8659 -0.1607 -0.7268 33988TIP3 H267070 0.834 10.546 11.837 -0.3198 0.6475 -2.4452 33989TIP3 OH267071 5.633 0.054 4.514 0.0729 0.2349 -0.2900 33989TIP3 H167072 5.720 0.041 4.553 0.7411 1.6585 -1.2028 33989TIP3 H267073 5.639 0.139 4.471 -1.6595 0.1674 -0.7402 33990TIP3 OH267074 1.228 2.719 11.497 0.0500 0.0460 0.4804 33990TIP3 H167075 1.233 2.629 11.465 1.4566 0.5760 -0.8932 33990TIP3 H267076 1.288 2.721 11.572 -0.8929 -0.4372 1.2616 33991TIP3 OH267077 0.363 4.352 4.688 0.1683 -0.2347 0.1010 33991TIP3 H167078 0.440 4.406 4.704 1.2587 -2.3397 2.6109 33991TIP3 H267079 0.396 4.275 4.641 -1.1620 0.5412 -2.3348 33992TIP3 OH267080 11.138 5.883 14.031 -0.0718 -0.2357 0.5130 33992TIP3 H167081 11.229 5.861 14.013 -0.7321 -0.5325 -3.4839 33992TIP3 H267082 11.128 5.972 13.996 -0.9279 0.5490 2.6273 33993TIP3 OH267083 4.674 9.680 14.181 -0.2295 -0.6020 -0.1027 33993TIP3 H167084 4.598 9.737 14.168 -1.2348 -1.1961 2.4589 33993TIP3 H267085 4.719 9.718 0.023 -0.6105 -2.7627 1.3245 33994TIP3 OH267086 11.733 1.317 10.253 0.6047 0.1116 0.0307 33994TIP3 H167087 11.743 1.408 10.228 -0.0810 0.0771 -0.4118 33994TIP3 H267088 11.666 1.283 10.194 0.6902 -0.6192 0.3360 33995TIP3 OH267089 12.197 11.166 4.063 -0.4533 0.5769 -0.3310 33995TIP3 H167090 12.245 11.098 4.016 -2.5904 0.2462 -2.2169 33995TIP3 H267091 12.234 11.248 4.031 -0.9331 0.3256 -1.5824 33996TIP3 OH267092 9.307 3.652 1.353 -0.3543 -0.2783 -0.4209 33996TIP3 H167093 9.311 3.643 1.448 -0.1735 0.3945 -0.3604 33996TIP3 H267094 9.275 3.741 1.338 -1.3987 -0.7378 -0.9931 33997TIP3 OH267095 4.290 11.598 3.851 -0.8694 0.9484 0.4986 33997TIP3 H167096 4.364 11.658 3.848 -0.9724 1.0932 0.8153 33997TIP3 H267097 4.220 11.648 3.892 -0.8567 0.5045 1.0796 33998TIP3 OH267098 2.064 10.474 12.014 -0.1291 0.3089 0.0955 33998TIP3 H167099 2.159 10.468 12.023 -0.0217 0.2388 -0.9845 33998TIP3 H267100 2.048 10.559 11.974 -0.7236 1.4501 2.5511 33999TIP3 OH267101 4.755 9.991 13.620 0.3802 0.1613 -0.5637 33999TIP3 H167102 4.834 9.944 13.595 1.5994 0.9509 1.5094 33999TIP3 H267103 4.787 10.071 13.662 -1.4768 0.2755 0.7606 34000TIP3 OH267104 4.397 5.930 11.817 0.1569 0.5241 0.0632 34000TIP3 H167105 4.379 6.002 11.878 0.8488 -0.7584 1.8788 34000TIP3 H267106 4.344 5.857 11.850 -1.5601 0.4617 -2.5041 34001TIP3 OH267107 5.916 4.143 2.018 -0.0712 0.0297 0.2876 34001TIP3 H167108 5.833 4.101 2.038 0.3311 0.0703 2.1622 34001TIP3 H267109 5.891 4.222 1.969 -1.1067 -0.1808 0.4446 34002TIP3 OH267110 11.244 1.201 0.330 -0.1300 0.1142 0.1561 34002TIP3 H167111 11.227 1.151 0.250 0.4707 0.7440 -0.3740 34002TIP3 H267112 11.305 1.269 0.303 -0.4148 0.7265 1.0187 34003TIP3 OH267113 12.068 11.850 13.994 -0.7604 -0.2349 -0.3514 34003TIP3 H167114 12.107 11.835 14.080 -0.5581 0.0033 -0.4031 34003TIP3 H267115 12.139 11.885 13.941 -1.2152 0.8954 -0.2433 34004TIP3 OH267116 2.581 3.763 2.172 -0.2821 -0.0170 0.5541 34004TIP3 H167117 2.651 3.794 2.116 -1.3796 -2.4390 -2.4461 34004TIP3 H267118 2.625 3.735 2.253 1.7546 1.1312 -0.1043 34005TIP3 OH267119 7.955 0.205 13.544 -0.0916 -0.1701 -0.7662 34005TIP3 H167120 8.045 0.223 13.515 0.2107 0.2837 0.4077 34005TIP3 H267121 7.901 0.268 13.496 0.5303 1.3689 0.4408 34006TIP3 OH267122 7.880 8.832 1.855 -0.2354 -0.3188 0.0614 34006TIP3 H167123 7.939 8.787 1.795 0.6267 -2.7980 2.5508 34006TIP3 H267124 7.795 8.790 1.841 -0.5002 0.4463 -0.7097 34007TIP3 OH267125 3.816 4.089 2.820 0.0396 0.5847 0.1095 34007TIP3 H167126 3.780 4.174 2.846 1.4588 1.0379 0.7228 34007TIP3 H267127 3.900 4.084 2.866 0.2275 -0.9225 -0.3445 34008TIP3 OH267128 7.745 1.916 10.508 -0.2845 0.5835 0.9112 34008TIP3 H167129 7.766 1.893 10.598 -0.2599 1.6242 1.1747 34008TIP3 H267130 7.825 1.897 10.459 -1.2311 -3.0557 0.4900 34009TIP3 OH267131 8.509 4.118 10.738 -0.0626 0.7053 -0.1521 34009TIP3 H167132 8.496 4.025 10.754 0.8499 0.2977 -1.6199 34009TIP3 H267133 8.517 4.126 10.643 0.3245 2.2220 -0.0276 34010TIP3 OH267134 11.391 10.053 3.668 0.1092 -0.2650 -0.3105 34010TIP3 H167135 11.464 10.103 3.706 -0.2752 1.0634 -1.2595 34010TIP3 H267136 11.432 9.972 3.637 0.9974 0.0178 0.0809 34011TIP3 OH267137 9.374 3.909 0.647 0.4709 -0.0691 0.4261 34011TIP3 H167138 9.412 3.989 0.610 -1.1854 0.4153 -0.3364 34011TIP3 H267139 9.440 3.842 0.630 1.3611 0.8815 -0.0616 34012TIP3 OH267140 7.107 3.589 4.347 0.3543 0.0515 0.2793 34012TIP3 H167141 7.051 3.666 4.338 0.1655 -0.1053 0.1031 34012TIP3 H267142 7.110 3.572 4.442 -2.0989 -1.5384 0.1652 34013TIP3 OH267143 4.297 8.094 4.187 0.4230 -0.3164 0.1512 34013TIP3 H167144 4.353 8.021 4.213 0.2342 -1.0008 -1.2971 34013TIP3 H267145 4.234 8.103 4.258 1.5975 -0.3251 1.2291 34014TIP3 OH267146 8.058 1.385 5.042 0.6512 -0.3941 -0.1865 34014TIP3 H167147 8.106 1.445 5.099 1.2927 0.2958 -1.4169 34014TIP3 H267148 8.122 1.318 5.018 -0.1559 -1.8467 1.4736 34015TIP3 OH267149 11.937 11.747 13.032 -0.9557 0.4932 -0.6156 34015TIP3 H167150 11.861 11.690 13.021 0.1450 -0.6361 -3.1454 34015TIP3 H267151 12.011 11.694 13.002 0.5815 2.1871 0.0087 34016TIP3 OH267152 8.197 9.281 9.183 0.2982 -0.2594 -0.1606 34016TIP3 H167153 8.265 9.283 9.250 0.2388 0.3302 -0.1141 34016TIP3 H267154 8.244 9.280 9.100 0.3669 -0.1325 -0.1232 34017TIP3 OH267155 4.261 6.228 10.437 0.1700 0.2542 -0.3475 34017TIP3 H167156 4.355 6.242 10.439 0.2752 0.1339 -2.5590 34017TIP3 H267157 4.246 6.152 10.494 1.2822 0.7254 0.6068 34018TIP3 OH267158 6.938 1.839 11.013 -0.2027 -0.1750 0.0383 34018TIP3 H167159 7.013 1.826 11.072 -0.1095 0.7139 0.1345 34018TIP3 H267160 6.869 1.873 11.069 -0.1825 0.4700 -0.3192 34019TIP3 OH267161 10.625 11.164 12.685 -0.0703 -0.1166 -0.1898 34019TIP3 H167162 10.648 11.178 12.777 -0.9133 -1.4241 0.2422 34019TIP3 H267163 10.686 11.220 12.637 2.0953 -1.2916 1.0349 34020TIP3 OH267164 5.644 9.769 4.293 -0.3685 0.1467 0.3982 34020TIP3 H167165 5.706 9.720 4.347 -0.7335 -0.3106 0.4150 34020TIP3 H267166 5.641 9.721 4.210 1.0283 1.4674 -0.4720 34021TIP3 OH267167 9.931 9.714 10.444 0.0763 0.1841 0.6317 34021TIP3 H167168 10.025 9.697 10.448 -0.1260 -0.9184 1.1179 34021TIP3 H267169 9.912 9.723 10.350 0.4646 -0.8637 0.4389 34022TIP3 OH267170 5.318 10.057 11.139 0.1906 0.1684 0.0191 34022TIP3 H167171 5.244 10.023 11.088 0.5286 -0.3931 -0.1030 34022TIP3 H267172 5.393 10.048 11.080 0.2906 1.0961 0.0013 34023TIP3 OH267173 12.053 11.775 13.555 0.2847 -0.7519 -0.1851 34023TIP3 H167174 12.002 11.695 13.570 -0.5351 -0.5582 -1.7886 34023TIP3 H267175 12.144 11.749 13.573 -0.0075 -1.9540 -0.3736 34024TIP3 OH267176 11.004 1.651 10.967 -0.1338 0.8177 -0.1974 34024TIP3 H167177 11.028 1.646 10.875 -2.2552 -3.8341 -0.7947 34024TIP3 H267178 10.949 1.729 10.973 0.5963 1.6270 -2.6457 34025TIP3 OH267179 12.037 1.144 0.402 0.6568 0.3184 0.2440 34025TIP3 H167180 12.077 1.228 0.423 0.5409 1.7929 -4.3488 34025TIP3 H267181 11.944 1.156 0.424 0.3063 2.1812 -1.8101 34026TIP3 OH267182 0.696 10.241 13.104 -0.3581 0.1274 -0.6360 34026TIP3 H167183 0.690 10.327 13.144 -0.1807 -0.0684 -0.1832 34026TIP3 H267184 0.787 10.214 13.118 -0.3116 0.0239 -1.1042 34027TIP3 OH267185 0.542 9.372 0.449 0.1971 -0.0123 0.2701 34027TIP3 H167186 0.635 9.356 0.435 0.1330 0.0210 -0.1902 34027TIP3 H267187 0.500 9.290 0.426 -0.0233 0.4330 -0.9496 34028TIP3 OH267188 5.680 4.312 3.012 0.8380 -0.0540 -0.4968 34028TIP3 H167189 5.654 4.224 2.984 1.4850 -0.8736 1.3539 34028TIP3 H267190 5.757 4.332 2.959 -0.1028 0.0035 -1.9058 34029TIP3 OH267191 10.361 2.818 10.865 0.3161 0.5577 -0.5336 34029TIP3 H167192 10.311 2.889 10.906 0.8933 -0.4079 2.0423 34029TIP3 H267193 10.440 2.860 10.831 0.4820 1.2367 0.6344 34030TIP3 OH267194 8.651 4.361 0.127 0.1477 0.3515 0.0664 34030TIP3 H167195 8.740 4.364 0.163 0.8845 0.5260 -1.6826 34030TIP3 H267196 8.643 4.273 0.091 -1.0170 -0.2301 1.6080 34031TIP3 OH267197 3.568 0.136 2.237 0.9579 -0.1982 0.3459 34031TIP3 H167198 3.473 0.140 2.246 1.0833 2.1876 1.0986 34031TIP3 H267199 3.599 0.119 2.326 1.2721 -1.2119 0.0624 34032TIP3 OH267200 7.612 6.223 10.702 -0.6152 0.6711 0.1026 34032TIP3 H167201 7.704 6.202 10.716 -0.9242 -2.5322 -1.5474 34032TIP3 H267202 7.601 6.217 10.607 -2.8016 -0.8093 0.3690 34033TIP3 OH267203 11.009 1.487 9.377 -0.4219 0.2532 -0.7376 34033TIP3 H167204 11.034 1.458 9.288 0.4385 -1.3859 -0.0184 34033TIP3 H267205 10.928 1.536 9.365 0.0013 0.5984 -2.4985 34034TIP3 OH267206 4.314 9.551 10.622 -0.0418 -0.3915 -0.3782 34034TIP3 H167207 4.296 9.637 10.585 -1.6289 0.2764 1.6804 34034TIP3 H267208 4.253 9.545 10.696 4.5364 -0.3922 3.8822 34035TIP3 OH267209 7.936 7.764 2.953 0.3733 -0.1850 0.0990 34035TIP3 H167210 7.991 7.731 3.025 0.4405 0.6512 0.4381 34035TIP3 H267211 7.988 7.748 2.874 0.1253 -1.4937 0.1756 34036TIP3 OH267212 2.546 3.301 4.330 -0.2551 -0.6915 -0.0084 34036TIP3 H167213 2.455 3.303 4.361 -0.2233 -0.6912 0.0841 34036TIP3 H267214 2.539 3.281 4.236 -0.4979 1.7356 -0.5834 34037TIP3 OH267215 9.152 4.422 12.777 0.5190 0.0020 -0.1240 34037TIP3 H167216 9.191 4.506 12.800 -0.7941 0.4381 0.6324 34037TIP3 H267217 9.214 4.383 12.715 0.8254 1.8413 -1.0554 34038TIP3 OH267218 7.409 10.219 2.913 0.5876 0.2107 0.2235 34038TIP3 H167219 7.440 10.132 2.941 -0.3446 0.2061 1.3248 34038TIP3 H267220 7.367 10.204 2.829 0.6254 -0.3698 0.3038 34039TIP3 OH267221 8.654 0.223 4.818 -0.1251 0.0230 -0.1475 34039TIP3 H167222 8.573 0.181 4.846 -0.5763 1.2694 0.4665 34039TIP3 H267223 8.628 0.312 4.793 0.4951 -0.5301 -3.1533 34040TIP3 OH267224 9.304 4.383 10.164 -0.0317 0.5185 -0.2667 34040TIP3 H167225 9.358 4.313 10.128 0.1109 1.0923 -1.2303 34040TIP3 H267226 9.360 4.426 10.229 0.7739 1.2394 -1.4068 34041TIP3 OH267227 8.235 1.447 11.301 -0.7393 0.4418 0.3256 34041TIP3 H167228 8.210 1.440 11.209 -1.0563 2.2956 0.2300 34041TIP3 H267229 8.167 1.400 11.349 -2.7407 2.6877 -0.1626 34042TIP3 OH267230 8.005 3.658 1.364 -0.2828 0.8031 0.1860 34042TIP3 H167231 8.059 3.736 1.377 -0.0118 0.7091 -0.3357 34042TIP3 H267232 8.062 3.585 1.388 -1.1797 0.8424 2.6537 34043TIP3 OH267233 10.942 8.349 11.679 -0.2937 -0.0401 0.1969 34043TIP3 H167234 10.926 8.327 11.587 -1.0048 -2.0476 0.7476 34043TIP3 H267235 10.858 8.334 11.722 0.5571 -1.2883 1.5342 34044TIP3 OH267236 5.840 3.771 0.700 0.0501 -0.0577 -0.1873 34044TIP3 H167237 5.804 3.690 0.666 -0.0103 -0.5456 0.9696 34044TIP3 H267238 5.931 3.750 0.719 0.0789 0.1931 -0.0441 34045TIP3 OH267239 4.686 7.486 3.837 -0.6454 0.6053 -0.5078 34045TIP3 H167240 4.593 7.500 3.851 -0.6959 -0.5797 0.5495 34045TIP3 H267241 4.691 7.409 3.781 -0.3367 -1.3079 1.9670 34046TIP3 OH267242 4.803 7.035 9.535 0.3822 0.3272 0.4532 34046TIP3 H167243 4.888 7.070 9.562 -0.2430 1.9376 0.4709 34046TIP3 H267244 4.824 6.968 9.471 1.6692 1.0714 0.0605 34047TIP3 OH267245 6.316 1.741 10.667 0.0929 0.2086 -0.1445 34047TIP3 H167246 6.225 1.752 10.640 -0.1286 0.5922 0.7279 34047TIP3 H267247 6.361 1.713 10.587 -1.3949 -3.4495 0.0848 34048TIP3 OH267248 6.638 0.921 12.528 0.2398 -0.4329 -0.1467 34048TIP3 H167249 6.554 0.966 12.515 0.6276 0.0359 -1.1737 34048TIP3 H267250 6.704 0.984 12.501 0.8368 -1.3846 -1.0199 34049TIP3 OH267251 4.291 0.274 10.279 0.4514 0.1283 -0.1500 34049TIP3 H167252 4.314 0.208 10.213 2.1204 0.8254 -0.3128 34049TIP3 H267253 4.349 0.348 10.260 0.1574 0.7921 1.3908 34050TIP3 OH267254 6.023 5.286 2.446 -0.3121 -0.7097 -0.2306 34050TIP3 H167255 6.097 5.310 2.502 -1.7798 2.5298 0.5446 34050TIP3 H267256 5.977 5.218 2.495 -0.7360 1.0044 1.8622 34051TIP3 OH267257 7.720 9.377 9.655 0.2888 -0.1656 0.1469 34051TIP3 H167258 7.673 9.374 9.739 0.1188 -0.8599 0.0325 34051TIP3 H267259 7.685 9.453 9.611 -1.1056 -0.9445 -0.1440 34052TIP3 OH267260 4.030 0.816 2.165 0.2456 0.1446 -0.2027 34052TIP3 H167261 4.075 0.733 2.182 0.6155 0.6090 1.1541 34052TIP3 H267262 3.986 0.837 2.247 0.2305 1.3362 -0.5037 34053TIP3 OH267263 5.361 7.589 4.486 -0.0545 -0.5728 -0.3090 34053TIP3 H167264 5.319 7.546 4.412 -0.2442 0.8559 -1.0674 34053TIP3 H267265 5.290 7.631 4.535 0.3098 0.8719 -0.9433 34054TIP3 OH267266 1.262 3.745 11.196 -0.5492 0.0423 0.4096 34054TIP3 H167267 1.306 3.666 11.165 -0.8624 -0.0167 0.1038 34054TIP3 H267268 1.175 3.716 11.221 -0.9518 0.4277 -0.4952 34055TIP3 OH267269 12.020 9.211 1.738 -0.1444 0.3597 -0.3337 34055TIP3 H167270 11.981 9.297 1.758 -1.6646 -0.5874 0.9847 34055TIP3 H267271 12.020 9.164 1.821 1.7144 -0.5589 -0.8016 34056TIP3 OH267272 11.279 9.194 9.711 -0.3439 0.3152 0.0472 34056TIP3 H167273 11.220 9.146 9.769 0.3194 0.9498 1.2967 34056TIP3 H267274 11.345 9.130 9.685 0.4541 0.4554 1.5826 34057TIP3 OH267275 0.712 2.619 10.268 0.2303 -0.3143 0.0570 34057TIP3 H167276 0.740 2.693 10.322 -0.3532 -1.7992 2.5862 34057TIP3 H267277 0.773 2.549 10.290 -0.3443 -1.1211 -0.8348 34058TIP3 OH267278 8.833 1.557 12.641 -0.1110 0.0547 -0.4290 34058TIP3 H167279 8.865 1.635 12.596 -0.9460 1.1764 0.8466 34058TIP3 H267280 8.776 1.515 12.577 2.1877 -0.8788 -1.9946 34059TIP3 OH267281 8.512 3.565 4.830 -0.2689 -0.4528 -1.1062 34059TIP3 H167282 8.470 3.483 4.804 1.1761 -1.5944 0.0011 34059TIP3 H267283 8.444 3.615 4.874 -0.6786 -1.9416 0.0007 34060TIP3 OH267284 9.999 0.613 1.933 0.3059 -0.0321 -0.0324 34060TIP3 H167285 10.041 0.642 1.852 -0.6100 0.7816 -0.2277 34060TIP3 H267286 10.057 0.645 2.002 1.3906 -1.2033 -0.3445 34061TIP3 OH267287 7.722 7.580 2.007 0.0099 -0.1920 -0.3544 34061TIP3 H167288 7.690 7.580 1.917 -1.3992 0.6870 0.1028 34061TIP3 H267289 7.810 7.617 2.002 -1.3151 3.1822 -1.0366 34062TIP3 OH267290 1.704 7.121 11.646 0.1327 -0.0126 -0.0398 34062TIP3 H167291 1.667 7.098 11.731 -1.7079 1.6640 -0.3063 34062TIP3 H267292 1.637 7.175 11.605 1.8260 0.9305 -1.7183 34063TIP3 OH267293 3.371 3.358 11.042 -0.2944 -0.0301 0.0543 34063TIP3 H167294 3.419 3.390 11.118 -0.7652 1.1532 -0.1157 34063TIP3 H267295 3.385 3.426 10.975 -3.8895 1.5244 0.6601 34064TIP3 OH267296 5.680 2.594 4.453 -0.1739 0.1045 0.6476 34064TIP3 H167297 5.677 2.671 4.396 0.4226 -0.0657 0.3780 34064TIP3 H267298 5.688 2.520 4.392 -0.8971 -0.1893 0.8974 34065TIP3 OH267299 5.809 1.900 1.366 0.5193 -0.2767 -0.1936 34065TIP3 H167300 5.862 1.901 1.286 -0.5304 -0.3423 -0.9020 34065TIP3 H267301 5.759 1.981 1.364 -0.0224 -0.5954 0.0472 34066TIP3 OH267302 4.613 7.476 11.688 0.2365 0.4464 -0.0995 34066TIP3 H167303 4.691 7.444 11.643 2.1545 1.2320 2.4105 34066TIP3 H267304 4.620 7.441 11.777 -1.1654 2.2637 0.7991 34067TIP3 OH267305 10.408 6.721 13.596 -0.1348 0.4507 -0.2003 34067TIP3 H167306 10.476 6.774 13.555 0.2310 0.6390 0.6269 34067TIP3 H267307 10.366 6.781 13.659 1.0938 -0.5211 1.6514 34068TIP3 OH267308 2.738 7.955 12.558 0.1829 -0.4949 0.3708 34068TIP3 H167309 2.785 7.874 12.574 1.2461 -0.1798 -0.9706 34068TIP3 H267310 2.732 7.997 12.644 -1.7924 -2.6531 1.3960 34069TIP3 OH267311 1.315 3.674 12.025 0.3936 0.3450 0.0626 34069TIP3 H167312 1.340 3.608 11.961 0.6008 -0.1683 0.6616 34069TIP3 H267313 1.331 3.758 11.981 -3.4194 0.1524 -2.1670 34070TIP3 OH267314 5.673 0.543 2.399 0.0798 0.2345 -0.2213 34070TIP3 H167315 5.622 0.620 2.372 0.2791 1.4043 2.4435 34070TIP3 H267316 5.608 0.473 2.407 -0.4813 0.7109 -0.5109 34071TIP3 OH267317 9.826 9.642 1.427 0.2020 -0.1560 -0.5877 34071TIP3 H167318 9.743 9.594 1.434 1.3644 -2.1961 0.2885 34071TIP3 H267319 9.890 9.574 1.405 1.7532 1.2477 -0.5478 34072TIP3 OH267320 9.700 12.063 10.185 0.1026 0.6369 -0.2724 34072TIP3 H167321 9.786 12.102 10.170 -0.5154 1.7478 -1.0577 34072TIP3 H267322 9.661 12.118 10.253 0.6586 -0.9290 1.3985 34073TIP3 OH267323 0.563 9.183 2.060 -0.9602 -0.0187 -0.1065 34073TIP3 H167324 0.529 9.121 2.124 -1.0929 0.8720 0.7029 34073TIP3 H267325 0.487 9.205 2.005 -0.8883 -0.6439 -0.4565 34074TIP3 OH267326 2.601 4.259 1.957 -0.4743 -0.4647 -0.1649 34074TIP3 H167327 2.684 4.213 1.967 -0.5018 -0.4367 0.1848 34074TIP3 H267328 2.623 4.351 1.964 -0.6123 -0.4775 0.4917 34075TIP3 OH267329 1.423 6.377 3.056 -0.3253 0.4174 -0.1335 34075TIP3 H167330 1.479 6.301 3.039 -0.4596 0.3773 -0.3966 34075TIP3 H267331 1.442 6.438 2.985 -1.8252 -0.2826 -1.1818 34076TIP3 OH267332 2.542 4.001 9.301 0.3805 -0.0040 -0.6584 34076TIP3 H167333 2.502 3.983 9.216 1.6987 2.0121 -1.7726 34076TIP3 H267334 2.479 4.057 9.346 0.2525 -0.0190 -0.8182 34077TIP3 OH267335 5.375 2.969 1.933 0.2449 -0.6608 -0.1007 34077TIP3 H167336 5.382 2.903 2.002 4.1389 -1.6927 -1.2679 34077TIP3 H267337 5.402 3.051 1.974 -1.2066 -0.4255 0.4619 34078TIP3 OH267338 1.790 0.655 13.523 -0.0170 -0.0201 -1.0427 34078TIP3 H167339 1.803 0.630 13.615 0.0733 -0.1644 -1.0956 34078TIP3 H267340 1.744 0.581 13.484 -1.0688 0.5026 -0.8441 34079TIP3 OH267341 7.309 8.815 11.359 0.1418 -0.1989 -0.7214 34079TIP3 H167342 7.263 8.848 11.282 -0.5148 0.6949 0.0352 34079TIP3 H267343 7.401 8.834 11.342 0.1228 -0.9132 -1.7153 34080TIP3 OH267344 2.335 2.588 0.322 -0.5669 0.1124 0.6191 34080TIP3 H167345 2.386 2.511 0.295 0.1741 0.7027 0.2956 34080TIP3 H267346 2.248 2.573 0.287 -0.4127 -0.5460 0.5006 34081TIP3 OH267347 5.445 1.741 11.866 -0.2039 0.0992 -0.1395 34081TIP3 H167348 5.430 1.693 11.785 -1.0765 1.9862 -1.1646 34081TIP3 H267349 5.393 1.821 11.857 -0.3489 0.3725 2.3019 34082TIP3 OH267350 9.653 2.251 2.050 0.1390 -0.2811 -0.1566 34082TIP3 H167351 9.659 2.221 1.959 -1.9549 0.1556 -0.4848 34082TIP3 H267352 9.562 2.233 2.075 1.0295 -1.7072 2.3625 34083TIP3 OH267353 1.060 0.990 3.586 0.0083 -0.1446 0.1367 34083TIP3 H167354 0.986 1.043 3.557 -0.9235 -1.4377 0.0124 34083TIP3 H267355 1.094 1.035 3.663 0.9087 1.9822 -1.4165 34084TIP3 OH267356 9.177 0.254 1.777 0.1746 -0.2776 0.6519 34084TIP3 H167357 9.168 0.337 1.826 0.8180 -0.0655 0.4103 34084TIP3 H267358 9.183 0.281 1.686 -1.0962 -0.6791 0.4234 34085TIP3 OH267359 10.646 2.508 4.792 -0.5894 -0.3127 -0.1679 34085TIP3 H167360 10.553 2.524 4.776 -0.2129 0.4535 -1.6997 34085TIP3 H267361 10.692 2.566 4.731 0.9142 -0.2414 0.9585 34086TIP3 OH267362 9.718 6.166 1.739 0.2430 0.1434 0.1979 34086TIP3 H167363 9.704 6.259 1.720 -0.2983 0.1783 0.7461 34086TIP3 H267364 9.656 6.146 1.808 0.5761 -0.5555 0.3030 34087TIP3 OH267365 6.783 8.810 11.583 0.1797 -0.0298 0.4431 34087TIP3 H167366 6.749 8.813 11.494 0.9263 1.3819 0.1760 34087TIP3 H267367 6.874 8.781 11.573 0.4956 0.8625 0.6563 34088TIP3 OH267368 3.121 9.448 2.867 -0.5824 -0.2550 0.6206 34088TIP3 H167369 3.197 9.474 2.918 1.4014 -2.4088 -1.0214 34088TIP3 H267370 3.051 9.436 2.932 1.2804 -1.0212 2.5965 34089TIP3 OH267371 0.300 4.125 13.641 -0.3806 -0.1296 0.5536 34089TIP3 H167372 0.350 4.049 13.669 -0.6996 -0.5414 0.0218 34089TIP3 H267373 0.246 4.148 13.717 0.1639 -0.0531 0.9230 34090TIP3 OH267374 1.515 7.334 4.047 -0.0561 0.0994 -0.2554 34090TIP3 H167375 1.596 7.373 4.081 0.2166 0.3624 -1.1728 34090TIP3 H267376 1.542 7.248 4.015 0.2117 0.7792 -1.9689 34091TIP3 OH267377 0.938 9.323 13.624 -0.1933 -0.2229 -0.0838 34091TIP3 H167378 0.986 9.243 13.646 0.3793 -0.3144 -1.5125 34091TIP3 H267379 0.846 9.294 13.617 -0.2811 -0.3276 1.3366 34092TIP3 OH267380 9.200 1.106 11.310 -0.3333 -0.2999 -0.4650 34092TIP3 H167381 9.179 1.133 11.399 1.3952 0.2477 -0.1864 34092TIP3 H267382 9.160 1.173 11.255 -1.0262 -0.3937 -0.0851 34093TIP3 OH267383 10.501 9.590 10.288 0.9319 0.7787 -0.1881 34093TIP3 H167384 10.578 9.580 10.344 1.0146 2.3484 0.0073 34093TIP3 H267385 10.475 9.681 10.298 1.1077 1.2166 -2.8811 34094TIP3 OH267386 11.108 6.980 1.555 -0.4787 -0.1089 -0.5370 34094TIP3 H167387 11.028 6.980 1.607 0.3940 0.5557 0.8615 34094TIP3 H267388 11.160 6.909 1.590 -0.3192 -0.3600 -1.2524 34095TIP3 OH267389 6.620 12.173 0.742 0.5729 0.5496 0.8298 34095TIP3 H167390 6.650 12.181 0.651 -1.8751 -0.5247 -0.1463 34095TIP3 H267391 6.674 12.102 0.778 -0.4707 -1.1855 -0.8035 34096TIP3 OH267392 3.228 2.002 13.252 0.4535 0.3523 -0.0168 34096TIP3 H167393 3.182 2.080 13.285 0.4314 0.6879 -0.8227 34096TIP3 H267394 3.176 1.929 13.285 -0.0604 0.7028 -0.0332 34097TIP3 OH267395 7.776 0.398 13.408 -0.0572 0.7478 -0.7666 34097TIP3 H167396 7.736 0.480 13.378 -0.8105 0.7585 0.2151 34097TIP3 H267397 7.732 0.379 13.490 1.6791 0.5304 0.1686 34098TIP3 OH267398 1.961 2.290 5.537 0.3121 -0.0693 -0.0202 34098TIP3 H167399 2.040 2.336 5.509 0.4223 -0.2445 0.0038 34098TIP3 H267400 1.900 2.300 5.463 0.1058 0.6633 0.2401 34099TIP3 OH267401 10.565 5.248 12.349 -0.5489 -0.2300 -0.8413 34099TIP3 H167402 10.596 5.335 12.371 -1.8856 0.1775 -0.4844 34099TIP3 H267403 10.527 5.215 12.431 -3.1643 0.2411 -1.7865 34100TIP3 OH267404 5.470 0.202 12.340 -0.0260 0.7980 -0.2449 34100TIP3 H167405 5.451 0.294 12.359 2.0289 0.8708 1.7918 34100TIP3 H267406 5.459 0.195 12.245 -1.3751 2.8281 -0.3120 34101TIP3 OH267407 6.309 1.768 4.233 -0.1254 0.5231 -0.5176 34101TIP3 H167408 6.311 1.742 4.325 1.1467 2.6341 0.1140 34101TIP3 H267409 6.223 1.808 4.221 0.5293 2.3007 0.4161 34102TIP3 OH267410 9.622 0.669 4.788 0.3777 0.1946 -0.3756 34102TIP3 H167411 9.592 0.755 4.758 0.6479 0.2758 -0.4122 34102TIP3 H267412 9.542 0.626 4.818 -0.3844 -0.8842 -3.5559 34103TIP3 OH267413 4.511 10.644 8.994 -0.7888 0.7140 0.0919 34103TIP3 H167414 4.454 10.601 9.058 -0.5965 0.6215 0.1998 34103TIP3 H267415 4.450 10.677 8.928 -0.8840 -0.3517 -0.3728 34104TIP3 OH267416 10.719 2.121 10.404 0.3161 -0.2897 -0.5090 34104TIP3 H167417 10.658 2.126 10.477 0.4155 1.8162 -0.5074 34104TIP3 H267418 10.663 2.121 10.326 0.2417 -1.4760 -0.4637 34105TIP3 OH267419 1.318 7.496 3.342 0.4531 -0.2080 -0.1144 34105TIP3 H167420 1.315 7.567 3.406 0.5153 -0.4010 0.1017 34105TIP3 H267421 1.411 7.472 3.336 0.4835 -0.0206 -0.4652 34106TIP3 OH267422 10.548 6.110 9.906 -0.0430 0.2112 0.0024 34106TIP3 H167423 10.484 6.045 9.877 -0.9992 0.9332 0.4461 34106TIP3 H267424 10.562 6.091 9.999 0.8140 -0.2703 -0.2053 34107TIP3 OH267425 3.240 8.901 2.075 0.3992 -0.4819 -0.1397 34107TIP3 H167426 3.231 8.872 2.166 -0.1134 0.5829 0.1706 34107TIP3 H267427 3.330 8.934 2.070 1.0257 -2.1905 -0.5320 34108TIP3 OH267428 1.475 5.771 12.333 0.4361 -0.0505 0.0486 34108TIP3 H167429 1.536 5.704 12.302 2.9356 1.5147 1.2057 34108TIP3 H267430 1.500 5.785 12.424 -1.2983 1.1334 0.3880 34109TIP3 OH267431 11.623 5.203 14.112 -0.2284 0.1859 0.1230 34109TIP3 H167432 11.547 5.208 14.170 0.5955 0.3841 1.2117 34109TIP3 H267433 11.697 5.231 14.166 0.8979 -1.6158 -0.3831 34110TIP3 OH267434 5.795 5.644 9.177 0.1573 -0.0218 0.2106 34110TIP3 H167435 5.716 5.625 9.127 1.0492 0.9456 -1.6757 34110TIP3 H267436 5.851 5.691 9.116 1.0061 1.9864 2.3888 34111TIP3 OH267437 7.364 2.290 2.249 -0.0112 0.0180 0.2986 34111TIP3 H167438 7.430 2.224 2.269 0.3724 -0.0820 -1.1652 34111TIP3 H267439 7.387 2.365 2.304 0.2864 -0.6195 1.0575 34112TIP3 OH267440 2.180 6.012 12.614 -0.1218 -0.4454 0.0000 34112TIP3 H167441 2.165 6.106 12.630 0.4188 -0.3368 -0.1174 34112TIP3 H267442 2.254 6.010 12.553 -1.1646 -0.8967 -1.2932 34113TIP3 OH267443 4.674 6.952 10.756 -0.3216 0.8479 -0.0474 34113TIP3 H167444 4.592 6.916 10.724 0.3508 1.2772 -2.4536 34113TIP3 H267445 4.648 7.011 10.827 -1.6585 -2.0996 2.1119 34114TIP3 OH267446 5.489 8.739 0.478 0.4017 -0.1630 -0.1030 34114TIP3 H167447 5.552 8.794 0.525 0.2419 -0.7589 0.8496 34114TIP3 H267448 5.516 8.649 0.498 -1.1919 -0.4473 0.9830 34115TIP3 OH267449 11.753 3.464 14.160 0.1991 0.6894 0.2660 34115TIP3 H167450 11.824 3.487 14.219 -0.2190 -0.7978 1.4190 34115TIP3 H267451 11.730 3.546 14.116 1.7854 1.4361 0.7697 34116TIP3 OH267452 5.521 2.651 3.094 -0.2139 0.2050 -0.6827 34116TIP3 H167453 5.532 2.675 3.186 1.2615 1.2781 -1.1185 34116TIP3 H267454 5.560 2.563 3.088 0.0985 0.3206 -0.3793 34117TIP3 OH267455 1.636 11.004 11.999 0.4150 0.0072 -0.3707 34117TIP3 H167456 1.711 10.988 12.056 0.7383 0.6439 -0.6086 34117TIP3 H267457 1.625 11.099 11.998 -2.3201 -0.1386 2.1348 34118TIP3 OH267458 0.370 5.928 1.373 0.4477 -0.0985 0.1525 34118TIP3 H167459 0.408 5.984 1.306 0.7919 2.0406 2.0258 34118TIP3 H267460 0.445 5.901 1.427 0.0108 -0.6109 0.5121 34119TIP3 OH267461 7.712 3.559 3.499 0.2540 -0.1392 -0.2196 34119TIP3 H167462 7.731 3.640 3.546 -1.0481 -0.1157 0.3132 34119TIP3 H267463 7.639 3.581 3.440 -1.4603 -1.3332 1.3167 34120TIP3 OH267464 10.002 10.351 13.740 -0.0774 0.5668 0.0519 34120TIP3 H167465 10.031 10.308 13.660 0.2910 0.0275 0.4697 34120TIP3 H267466 10.077 10.346 13.799 -0.6936 -0.0083 0.8154 34121TIP3 OH267467 0.486 3.973 9.185 -1.0001 -0.0428 -0.0181 34121TIP3 H167468 0.431 4.037 9.140 -0.6050 -0.2643 -0.8285 34121TIP3 H267469 0.553 4.026 9.229 -2.1778 0.2736 1.4722 34122TIP3 OH267470 12.166 11.885 2.794 0.2551 -0.1089 -0.1739 34122TIP3 H167471 12.103 11.829 2.747 -2.2026 1.8366 0.6074 34122TIP3 H267472 12.198 11.946 2.727 -2.6987 2.1947 0.3503 34123TIP3 OH267473 8.364 1.698 2.182 0.2890 -0.5485 0.3309 34123TIP3 H167474 8.284 1.657 2.148 0.4107 -0.5498 0.0384 34123TIP3 H267475 8.429 1.684 2.113 -0.0659 1.5029 -0.4897 34124TIP3 OH267476 8.746 5.017 0.344 0.1133 -0.3651 0.0701 34124TIP3 H167477 8.818 5.019 0.407 -0.5303 -0.6996 0.8532 34124TIP3 H267478 8.780 5.061 0.266 0.4874 1.3466 1.1401 34125TIP3 OH267479 4.950 2.716 11.235 -0.0821 -0.5118 -0.0012 34125TIP3 H167480 4.912 2.729 11.148 1.5115 -0.1139 -0.6626 34125TIP3 H267481 4.951 2.621 11.246 -1.5462 -0.5378 0.1964 34126TIP3 OH267482 3.101 1.269 1.537 -0.2163 0.3770 0.2415 34126TIP3 H167483 3.044 1.347 1.536 0.2476 0.7317 0.8682 34126TIP3 H267484 3.178 1.296 1.587 0.2861 -0.2597 -0.1645 34127TIP3 OH267485 3.018 10.188 2.175 -0.2777 -0.1684 0.0081 34127TIP3 H167486 3.046 10.150 2.258 -1.0544 -0.5501 0.1012 34127TIP3 H267487 2.939 10.237 2.197 0.6443 1.4564 -0.1236 34128TIP3 OH267488 6.535 8.301 10.079 -0.2907 -0.0674 -0.0421 34128TIP3 H167489 6.584 8.383 10.070 0.4269 -0.3990 0.7119 34128TIP3 H267490 6.601 8.232 10.071 -0.8840 -0.5885 -0.6435 34129TIP3 OH267491 6.686 7.006 0.485 0.4466 -0.8551 0.4275 34129TIP3 H167492 6.650 7.087 0.522 -0.5519 -2.0519 2.1707 34129TIP3 H267493 6.780 7.024 0.478 0.0474 1.0908 -0.9785 34130TIP3 OH267494 4.550 6.023 13.063 -0.8510 0.5164 -0.2281 34130TIP3 H167495 4.559 5.954 12.996 0.3367 0.9974 -0.5736 34130TIP3 H267496 4.629 6.016 13.116 0.0652 2.5836 -1.2026 34131TIP3 OH267497 1.840 11.951 0.734 -0.6538 -0.1257 0.6328 34131TIP3 H167498 1.921 11.899 0.736 -0.0049 0.8102 -0.1719 34131TIP3 H267499 1.788 11.916 0.806 0.6812 -0.4192 1.5014 34132TIP3 OH267500 6.930 0.412 2.896 -0.0365 0.0530 -0.2147 34132TIP3 H167501 6.937 0.337 2.955 0.7323 -1.1316 -1.7272 34132TIP3 H267502 6.981 0.481 2.938 0.0946 -0.5977 0.7213 34133TIP3 OH267503 8.301 2.493 12.182 0.0708 -0.3212 -0.1248 34133TIP3 H167504 8.259 2.547 12.250 -1.5547 -2.9319 1.0904 34133TIP3 H267505 8.228 2.462 12.129 0.8107 -2.2220 -0.0859 34134TIP3 OH267506 6.053 7.019 10.593 -0.1076 0.4492 -0.0013 34134TIP3 H167507 5.976 6.986 10.641 -0.6899 1.2557 -0.3718 34134TIP3 H267508 6.044 6.981 10.506 0.5212 -0.3580 0.2722 34135TIP3 OH267509 11.004 2.713 3.310 0.3619 -0.1343 0.4391 34135TIP3 H167510 11.065 2.786 3.323 0.4974 0.1855 -1.6201 34135TIP3 H267511 10.957 2.736 3.230 -0.3289 -1.8202 0.3290 34136TIP3 OH267512 7.579 9.765 1.133 0.2028 -0.0448 -0.4354 34136TIP3 H167513 7.617 9.729 1.213 -2.1952 -1.0427 0.3362 34136TIP3 H267514 7.570 9.859 1.151 0.1069 -0.1861 0.2649 34137TIP3 OH267515 8.866 10.222 11.903 -0.4816 -0.5032 0.0830 34137TIP3 H167516 8.954 10.192 11.924 -0.8197 -1.3663 0.2779 34137TIP3 H267517 8.837 10.268 11.982 -0.0471 0.1750 -0.1401 34138TIP3 OH267518 11.782 10.814 1.145 -0.6012 -0.0786 0.2982 34138TIP3 H167519 11.793 10.896 1.097 -0.5188 -0.1194 0.2450 34138TIP3 H267520 11.810 10.747 1.082 -2.0448 -0.2698 -0.1665 34139TIP3 OH267521 5.013 3.591 12.290 -0.5731 0.3573 -0.0301 34139TIP3 H167522 5.078 3.525 12.316 -1.5200 -0.2355 0.8661 34139TIP3 H267523 5.062 3.650 12.232 0.3623 -0.9922 -0.6823 34140TIP3 OH267524 12.147 0.873 1.250 -0.0478 0.0952 0.5016 34140TIP3 H167525 12.095 0.950 1.226 -0.7873 -0.7813 -0.8576 34140TIP3 H267526 12.082 0.803 1.259 0.8112 -0.8514 -0.4812 34141TIP3 OH267527 10.658 1.738 4.327 -0.0831 -0.3659 0.0863 34141TIP3 H167528 10.573 1.706 4.297 -0.4481 -0.1711 0.8900 34141TIP3 H267529 10.639 1.820 4.373 0.2647 -1.3124 2.0156 34142TIP3 OH267530 11.467 10.581 9.972 0.3086 0.3196 0.2962 34142TIP3 H167531 11.499 10.560 9.884 -1.6623 0.7830 -0.5828 34142TIP3 H267532 11.375 10.605 9.959 0.1456 1.0270 2.4054 34143TIP3 OH267533 4.959 11.146 10.304 0.2871 -1.1465 0.3453 34143TIP3 H167534 4.990 11.055 10.307 1.9297 -0.6754 -1.0954 34143TIP3 H267535 4.935 11.160 10.212 1.4881 0.3213 0.2246 34144TIP3 OH267536 4.897 2.013 13.156 0.0302 0.0707 0.3721 34144TIP3 H167537 4.850 2.074 13.100 0.4492 -1.8752 -2.3000 34144TIP3 H267538 4.844 2.008 13.236 -3.0652 -0.2302 -1.5214 34145TIP3 OH267539 5.968 1.085 0.222 -0.6884 -0.0430 -0.0786 34145TIP3 H167540 6.022 1.123 0.153 0.3099 -0.4204 0.4779 34145TIP3 H267541 5.988 1.136 0.300 -1.5790 0.1829 0.0176 34146TIP3 OH267542 10.332 8.223 1.442 0.0376 -0.4398 0.4735 34146TIP3 H167543 10.317 8.313 1.413 1.5635 -0.2444 0.2095 34146TIP3 H267544 10.408 8.228 1.499 1.7553 -1.8591 -1.5167 34147TIP3 OH267545 5.915 10.045 12.555 0.0252 -0.9019 -0.5233 34147TIP3 H167546 5.911 10.121 12.497 -1.4336 -0.8812 -0.4302 34147TIP3 H267547 5.920 9.969 12.497 -1.2091 -0.8682 -0.6986 34148TIP3 OH267548 10.317 0.216 12.032 -0.2277 0.1043 0.2206 34148TIP3 H167549 10.386 0.177 12.086 -1.0457 -2.9173 -0.6811 34148TIP3 H267550 10.355 0.219 11.944 -0.5284 0.4811 0.1031 34149TIP3 OH267551 11.253 9.287 4.241 0.4716 -0.9479 -0.2314 34149TIP3 H167552 11.176 9.293 4.186 -0.2857 3.1646 0.8740 34149TIP3 H267553 11.232 9.341 4.318 3.3300 -2.1925 1.6254 34150TIP3 OH267554 4.247 10.112 2.240 0.1220 0.1816 0.1030 34150TIP3 H167555 4.215 10.027 2.269 -0.8458 1.5962 3.7156 34150TIP3 H267556 4.238 10.109 2.145 -0.7419 -3.3625 0.1341 34151TIP3 OH267557 11.004 8.123 3.157 0.6057 0.3361 -0.4223 34151TIP3 H167558 10.950 8.073 3.218 -0.5503 -0.7430 -2.2481 34151TIP3 H267559 11.035 8.058 3.094 -1.8049 1.9170 -3.4925 34152TIP3 OH267560 2.162 4.373 11.327 0.4882 -0.4039 -0.2562 34152TIP3 H167561 2.068 4.366 11.313 0.3218 1.1863 -0.0862 34152TIP3 H267562 2.176 4.334 11.413 -0.2608 0.7910 0.4236 34153TIP3 OH267563 10.943 0.674 0.665 -0.1340 -0.9192 -0.1280 34153TIP3 H167564 10.968 0.589 0.627 -0.9152 -2.0810 1.7770 34153TIP3 H267565 11.025 0.713 0.694 0.2711 -0.8426 -1.3394 34154TIP3 OH267566 0.804 5.812 2.309 0.1067 -0.1354 0.0676 34154TIP3 H167567 0.711 5.789 2.303 0.2009 -0.6285 0.3849 34154TIP3 H267568 0.816 5.840 2.399 0.3157 -0.3180 0.0988 34155TIP3 OH267569 4.316 5.105 4.169 0.0608 0.7689 0.4942 34155TIP3 H167570 4.379 5.168 4.202 0.6367 0.0877 0.7251 34155TIP3 H267571 4.357 5.020 4.184 -0.9023 0.3156 0.6375 34156TIP3 OH267572 8.958 0.385 2.164 -0.1937 0.1492 0.2294 34156TIP3 H167573 8.912 0.336 2.096 2.7387 -2.5547 -0.0742 34156TIP3 H267574 9.020 0.440 2.116 -1.2198 1.7569 0.6816 34157TIP3 OH267575 4.691 4.565 12.965 -0.1725 0.0060 -0.0790 34157TIP3 H167576 4.729 4.650 12.942 0.0638 -0.5458 -1.9124 34157TIP3 H267577 4.765 4.505 12.967 -0.3835 -0.2343 0.8575 34158TIP3 OH267578 2.826 3.613 0.554 0.4750 0.0499 0.0359 34158TIP3 H167579 2.870 3.555 0.615 -0.0199 0.1954 0.5446 34158TIP3 H267580 2.826 3.566 0.470 0.2985 -0.5727 0.3845 34159TIP3 OH267581 11.613 9.233 12.224 -0.2695 0.3268 0.3253 34159TIP3 H167582 11.521 9.235 12.198 -0.4054 0.9012 0.8222 34159TIP3 H267583 11.639 9.142 12.212 -1.6140 -0.4435 2.6001 34160TIP3 OH267584 11.705 3.867 4.569 -0.2584 -0.3171 0.8082 34160TIP3 H167585 11.774 3.931 4.551 0.2524 -0.8172 0.9393 34160TIP3 H267586 11.709 3.855 4.664 -0.3929 -0.4951 0.7906 34161TIP3 OH267587 6.469 4.275 11.484 0.7388 0.2432 0.7635 34161TIP3 H167588 6.421 4.307 11.407 1.0596 0.5406 0.6815 34161TIP3 H267589 6.561 4.276 11.457 0.8754 0.5479 1.2172 34162TIP3 OH267590 6.322 3.290 0.398 0.1441 0.8203 -0.5408 34162TIP3 H167591 6.372 3.227 0.345 0.2712 1.5411 -1.2861 34162TIP3 H267592 6.282 3.236 0.467 -0.1512 -0.1536 -1.4502 34163TIP3 OH267593 7.613 3.460 3.080 -0.0738 0.5212 0.2218 34163TIP3 H167594 7.590 3.437 3.170 -2.3010 0.5605 -0.2976 34163TIP3 H267595 7.532 3.493 3.042 0.3234 -1.1782 -2.3379 34164TIP3 OH267596 8.794 4.702 11.037 -0.2823 -0.1437 -0.7129 34164TIP3 H167597 8.704 4.690 11.007 -0.3702 -0.3580 -0.3564 34164TIP3 H267598 8.786 4.725 11.129 0.0517 -0.6486 -0.5569 34165TIP3 OH267599 9.300 1.722 11.823 0.2750 0.0821 -0.1385 34165TIP3 H167600 9.327 1.673 11.901 -0.2650 1.3658 0.8874 34165TIP3 H267601 9.363 1.695 11.756 1.0521 -0.6941 0.8580 34166TIP3 OH267602 6.052 0.594 13.274 0.2474 0.1045 -0.1196 34166TIP3 H167603 6.022 0.569 13.362 -1.0450 1.1073 -0.2486 34166TIP3 H267604 5.974 0.630 13.232 1.4068 1.8485 -0.8640 34167TIP3 OH267605 11.008 1.568 10.474 -0.5108 0.4847 -0.2263 34167TIP3 H167606 10.969 1.534 10.394 1.8040 -3.4037 0.0089 34167TIP3 H267607 10.993 1.498 10.539 0.8802 1.8471 1.6778 34168TIP3 OH267608 3.680 10.327 12.845 -0.2331 1.1231 0.0030 34168TIP3 H167609 3.587 10.349 12.838 0.2020 2.7403 -1.4102 34168TIP3 H267610 3.695 10.261 12.778 -0.0535 2.0921 -0.9347 34169TIP3 OH267611 4.513 0.311 11.066 0.3125 0.2303 0.5549 34169TIP3 H167612 4.428 0.335 11.104 0.4122 -1.7872 2.2229 34169TIP3 H267613 4.550 0.249 11.128 2.5605 0.2294 -0.6878 34170TIP3 OH267614 6.274 7.232 0.469 -0.2660 0.1082 -0.5868 34170TIP3 H167615 6.280 7.213 0.562 1.4858 0.3287 -0.6182 34170TIP3 H267616 6.226 7.157 0.432 -0.8878 -0.0229 0.4563 34171TIP3 OH267617 4.321 0.806 12.882 0.1571 0.0529 -0.3078 34171TIP3 H167618 4.253 0.815 12.948 -2.5102 -0.1608 -2.7807 34171TIP3 H267619 4.383 0.876 12.901 0.0787 -0.5871 2.8769 34172TIP3 OH267620 1.109 2.331 8.262 0.1017 0.7897 0.3655 34172TIP3 H167621 1.029 2.381 8.276 -0.7122 -0.7909 1.7013 34172TIP3 H267622 1.153 2.376 8.190 -1.9081 1.7766 -0.3263 34173TIP3 OH267623 1.849 0.907 10.465 0.0906 0.2768 0.4531 34173TIP3 H167624 1.931 0.858 10.466 0.1652 0.3929 1.8113 34173TIP3 H267625 1.800 0.872 10.540 -0.7653 0.7533 0.1199 34174TIP3 OH267626 0.265 1.994 10.365 0.4304 0.0065 0.2135 34174TIP3 H167627 0.349 1.998 10.318 1.4279 -2.0742 1.6432 34174TIP3 H267628 0.249 2.085 10.393 0.6496 0.9905 -2.5507 34175TIP3 OH267629 9.333 1.708 4.134 -0.0324 0.2053 0.5695 34175TIP3 H167630 9.295 1.686 4.049 0.8722 -1.9787 0.6714 34175TIP3 H267631 9.260 1.703 4.195 -0.4376 0.5222 0.1187 34176TIP3 OH267632 1.289 7.715 2.245 -0.0551 0.1996 -0.0944 34176TIP3 H167633 1.278 7.626 2.211 -0.5550 0.1469 0.1949 34176TIP3 H267634 1.381 7.737 2.226 -0.1210 -0.1035 -0.8091 34177TIP3 OH267635 1.604 10.898 11.303 -0.3147 0.3878 -0.3198 34177TIP3 H167636 1.612 10.877 11.396 -2.1556 0.0006 -0.2122 34177TIP3 H267637 1.692 10.884 11.268 0.0647 -0.9757 1.0646 34178TIP3 OH267638 8.524 7.005 13.513 -0.4899 0.1342 0.7074 34178TIP3 H167639 8.497 7.089 13.549 0.9840 0.7431 0.4388 34178TIP3 H267640 8.507 7.012 13.419 -2.0643 -0.5678 0.9032 34179TIP3 OH267641 8.736 1.538 0.661 0.1905 0.1541 0.6702 34179TIP3 H167642 8.707 1.463 0.713 -0.3367 -0.1560 -0.0601 34179TIP3 H267643 8.749 1.608 0.725 0.2405 -0.4209 1.3023 34180TIP3 OH267644 2.907 12.118 1.584 0.5852 -0.0973 0.6262 34180TIP3 H167645 2.928 12.068 1.505 -1.5561 -1.5324 0.8875 34180TIP3 H267646 2.846 12.186 1.553 -1.0885 -1.3031 1.1270 34181TIP3 OH267647 3.963 10.213 9.604 -0.0991 0.2177 -0.0240 34181TIP3 H167648 3.986 10.158 9.528 -0.9081 0.1027 -0.1954 34181TIP3 H267649 4.034 10.277 9.609 0.0995 0.0664 -0.7257 34182TIP3 OH267650 0.248 2.871 10.134 -0.0993 0.1042 -0.6023 34182TIP3 H167651 0.254 2.966 10.131 0.9578 0.0479 -0.5243 34182TIP3 H267652 0.337 2.840 10.114 -0.3597 -0.8587 -0.3300 34183TIP3 OH267653 4.590 4.465 1.108 -0.4824 -0.0250 -0.3082 34183TIP3 H167654 4.602 4.455 1.202 -0.5938 -2.0114 -0.4759 34183TIP3 H267655 4.676 4.490 1.076 -0.2231 -0.2220 0.2157 34184TIP3 OH267656 7.618 7.185 0.860 0.3686 -0.3914 -0.0596 34184TIP3 H167657 7.602 7.139 0.942 2.5110 -2.1789 -0.5716 34184TIP3 H267658 7.710 7.212 0.865 0.7062 -1.0178 -2.0545 34185TIP3 OH267659 5.435 5.431 1.507 0.0420 -0.3294 -0.0647 34185TIP3 H167660 5.425 5.501 1.443 0.0573 -1.0373 -0.8613 34185TIP3 H267661 5.348 5.422 1.547 0.2185 0.6082 0.5533 34186TIP3 OH267662 5.759 12.209 0.807 -0.1668 0.0819 -0.1094 34186TIP3 H167663 5.779 12.160 0.887 -1.4020 -0.9511 -0.3946 34186TIP3 H267664 5.805 0.031 0.818 0.0484 -0.2061 1.4886 34187TIP3 OH267665 2.562 2.491 5.755 -0.3155 0.2319 -0.0402 34187TIP3 H167666 2.647 2.481 5.797 -0.0636 1.7791 -0.1034 34187TIP3 H267667 2.548 2.586 5.752 -2.8793 0.0061 1.6195 34188TIP3 OH267668 1.865 3.832 2.095 -0.5148 -0.4448 -0.1405 34188TIP3 H167669 1.866 3.926 2.075 -0.8554 -0.5928 -0.8811 34188TIP3 H267670 1.886 3.827 2.188 2.3515 0.2372 -0.6535 34189TIP3 OH267671 9.496 8.584 1.436 0.5936 0.4899 -0.1272 34189TIP3 H167672 9.467 8.499 1.467 -0.6627 1.0321 0.2262 34189TIP3 H267673 9.592 8.576 1.432 0.5471 -0.7044 0.5461 34190TIP3 OH267674 2.307 3.864 3.176 -0.4535 0.1089 0.0945 34190TIP3 H167675 2.330 3.804 3.247 -0.1704 -0.1218 -0.1873 34190TIP3 H267676 2.352 3.828 3.100 -1.1526 0.0697 -0.3125 34191TIP3 OH267677 4.407 8.356 1.812 0.4789 0.0550 -0.0118 34191TIP3 H167678 4.367 8.369 1.726 0.7541 -1.4222 -0.3870 34191TIP3 H267679 4.489 8.405 1.808 0.4445 0.0696 -0.5616 34192TIP3 OH267680 8.394 9.650 5.049 0.0372 -0.3810 0.3007 34192TIP3 H167681 8.474 9.694 5.022 -0.0915 -0.1495 0.2921 34192TIP3 H267682 8.332 9.721 5.067 -0.8879 -0.5353 -1.8643 34193TIP3 OH267683 1.022 9.344 0.070 0.1098 -0.0737 0.2192 34193TIP3 H167684 0.967 9.347 0.148 -0.0857 -1.5919 0.1603 34193TIP3 H267685 1.108 9.317 0.102 0.6587 1.5031 0.1938 34194TIP3 OH267686 9.251 4.014 10.071 -0.0769 0.6920 -0.8196 34194TIP3 H167687 9.198 4.036 10.147 -1.6246 -0.2411 -1.5924 34194TIP3 H267688 9.322 4.078 10.073 0.2580 0.3742 1.7017 34195TIP3 OH267689 9.819 5.485 1.015 -0.0602 0.5010 0.0894 34195TIP3 H167690 9.759 5.427 0.969 2.2095 -1.8210 -0.1491 34195TIP3 H267691 9.804 5.468 1.108 -0.8775 1.1607 0.0869 34196TIP3 OH267692 10.377 6.507 13.782 0.4110 -0.4262 0.2900 34196TIP3 H167693 10.327 6.569 13.835 -3.3385 -2.3595 -0.6310 34196TIP3 H267694 10.373 6.543 13.693 -3.5505 -2.6366 -0.6487 34197TIP3 OH267695 11.793 3.742 12.805 0.2523 -0.1042 -0.3200 34197TIP3 H167696 11.813 3.728 12.898 -0.8945 -0.3018 -0.0895 34197TIP3 H267697 11.699 3.722 12.798 0.3974 -0.3850 -1.5794 34198TIP3 OH267698 11.170 3.317 0.682 0.1748 0.0951 0.5141 34198TIP3 H167699 11.102 3.329 0.617 0.4866 0.8750 0.3102 34198TIP3 H267700 11.246 3.285 0.633 0.9845 2.3967 0.1253 34199TIP3 OH267701 9.605 10.438 10.876 0.1107 -0.2937 0.2258 34199TIP3 H167702 9.589 10.524 10.835 -3.0538 -0.2259 1.2737 34199TIP3 H267703 9.692 10.413 10.847 -0.0299 1.9275 -2.5507 34200TIP3 OH267704 12.214 11.431 10.138 -0.6526 -0.0918 0.0503 34200TIP3 H167705 12.169 11.507 10.177 -0.5274 0.5688 -1.0497 34200TIP3 H267706 0.045 11.444 10.159 -0.8256 -0.9460 1.4775 34201TIP3 OH267707 1.175 1.813 3.601 0.0858 -0.4408 -0.2428 34201TIP3 H167708 1.219 1.753 3.541 -0.1481 -0.6833 -0.1703 34201TIP3 H267709 1.246 1.846 3.657 0.0092 -1.8436 0.7412 34202TIP3 OH267710 2.290 5.792 11.677 0.0678 -0.0676 -0.4946 34202TIP3 H167711 2.236 5.845 11.736 -0.5257 -1.1014 -0.0664 34202TIP3 H267712 2.323 5.853 11.612 0.3755 1.0304 0.6569 34203TIP3 OH267713 1.474 2.088 13.944 0.1519 -0.8348 -0.1959 34203TIP3 H167714 1.492 2.016 14.005 -1.7861 -1.1901 0.0278 34203TIP3 H267715 1.448 2.161 14.001 1.1149 -0.2570 -0.4777 34204TIP3 OH267716 2.099 9.854 9.749 0.1786 -0.5810 -0.2668 34204TIP3 H167717 2.136 9.882 9.666 0.5044 0.7465 0.2907 34204TIP3 H267718 2.077 9.936 9.794 1.8013 -1.1777 1.7615 34205TIP3 OH267719 11.713 3.943 11.743 0.1217 -0.4747 0.0992 34205TIP3 H167720 11.778 3.895 11.692 0.9754 1.7496 -1.0736 34205TIP3 H267721 11.755 3.960 11.827 1.9509 2.4847 -1.2547 34206TIP3 OH267722 6.955 9.256 2.549 -0.3293 -0.2811 -0.3047 34206TIP3 H167723 6.904 9.261 2.468 0.2466 -1.1273 -0.7276 34206TIP3 H267724 6.906 9.196 2.605 -0.6629 0.2110 -0.0498 34207TIP3 OH267725 11.339 3.221 12.048 -0.5908 0.1973 -0.3390 34207TIP3 H167726 11.431 3.246 12.048 -0.2478 -0.9770 0.7048 34207TIP3 H267727 11.337 3.137 12.002 -1.4454 1.1356 -2.0956 34208TIP3 OH267728 1.645 10.903 9.585 0.1485 0.0873 -0.3427 34208TIP3 H167729 1.622 10.978 9.640 1.0845 -0.7835 1.3145 34208TIP3 H267730 1.609 10.828 9.631 2.7678 -0.8955 0.2669 34209TIP3 OH267731 11.483 1.718 0.085 -0.0767 -0.3942 -0.1817 34209TIP3 H167732 11.485 1.677 0.171 -0.1396 0.7344 0.3821 34209TIP3 H267733 11.486 1.812 0.104 2.2453 -0.1439 -1.4722 34210TIP3 OH267734 5.582 9.695 12.872 -0.3698 -1.4459 0.1273 34210TIP3 H167735 5.560 9.612 12.830 -1.4289 -0.9597 -0.3084 34210TIP3 H267736 5.525 9.759 12.831 1.3212 -0.2446 -0.4639 34211TIP3 OH267737 12.043 3.267 3.942 0.9060 0.1704 -1.0529 34211TIP3 H167738 12.110 3.264 3.874 -0.4477 -0.3761 -2.4231 34211TIP3 H267739 12.010 3.177 3.946 2.0246 -0.2066 1.4937 34212TIP3 OH267740 10.246 6.264 12.813 0.1876 0.1818 0.2174 34212TIP3 H167741 10.283 6.316 12.884 0.0409 -1.3315 1.4328 34212TIP3 H267742 10.156 6.296 12.804 0.2896 0.5617 0.5265 34213TIP3 OH267743 2.627 2.168 10.350 -0.0368 0.3662 -0.7545 34213TIP3 H167744 2.604 2.142 10.260 1.0581 0.4677 -1.0812 34213TIP3 H267745 2.547 2.207 10.384 -0.8772 -0.8480 -1.2256 34214TIP3 OH267746 12.064 10.927 1.194 -0.0624 0.1820 0.1604 34214TIP3 H167747 12.144 10.955 1.239 -0.5565 2.0942 -0.0671 34214TIP3 H267748 12.051 10.992 1.125 -2.5873 0.7519 1.0913 34215TIP3 OH267749 9.538 8.540 13.039 -0.4549 -0.6963 0.1783 34215TIP3 H167750 9.447 8.566 13.029 -0.0429 1.6902 1.8066 34215TIP3 H267751 9.584 8.621 13.065 1.6308 -2.3283 2.0346 34216TIP3 OH267752 12.251 10.924 12.867 0.4234 0.3320 0.0024 34216TIP3 H167753 0.029 10.946 12.782 -0.8807 1.8997 -0.2289 34216TIP3 H267754 0.059 10.944 12.930 0.8459 0.7329 -0.5702 34217TIP3 OH267755 6.363 7.510 1.080 0.4159 0.0146 0.0025 34217TIP3 H167756 6.452 7.490 1.049 -0.2931 -1.6248 -1.1281 34217TIP3 H267757 6.351 7.602 1.060 0.9478 -0.3583 -2.3107 34218TIP3 OH267758 8.761 1.515 4.404 -0.0468 -0.2777 -0.1911 34218TIP3 H167759 8.825 1.584 4.390 -0.1777 0.4529 2.2917 34218TIP3 H267760 8.727 1.532 4.492 -0.6372 -3.0419 0.2068 34219TIP3 OH267761 10.878 7.298 4.331 0.2357 -0.9390 -0.1730 34219TIP3 H167762 10.856 7.234 4.398 -0.2453 -1.2457 -0.6224 34219TIP3 H267763 10.847 7.259 4.249 -2.5505 1.0146 -0.1836 34220TIP3 OH267764 11.552 8.532 8.923 -0.2860 1.0667 -0.0781 34220TIP3 H167765 11.639 8.568 8.906 -0.4396 1.3185 -0.3428 34220TIP3 H267766 11.501 8.555 8.846 -1.2389 2.9633 1.0304 34221TIP3 OH267767 1.901 8.495 14.033 -0.1542 -0.0912 0.6486 34221TIP3 H167768 1.983 8.460 14.069 0.5624 1.3728 0.5357 34221TIP3 H267769 1.867 8.425 13.978 1.9995 -0.0943 -0.8123 34222TIP3 OH267770 12.099 5.313 14.230 -0.5856 0.1898 0.1799 34222TIP3 H167771 12.165 5.364 0.043 -0.2007 0.1506 -0.3200 34222TIP3 H267772 12.144 5.232 14.206 -1.3902 -0.7298 1.6095 34223TIP3 OH267773 0.294 11.021 1.692 -0.8911 0.3516 -0.5009 34223TIP3 H167774 0.354 11.077 1.643 -0.4919 -1.3698 -2.0743 34223TIP3 H267775 0.208 11.038 1.654 -1.0898 1.2301 0.2971 34224TIP3 OH267776 11.032 3.671 1.239 0.2275 -0.5810 0.4572 34224TIP3 H167777 11.016 3.755 1.282 0.2026 -0.1524 -0.3590 34224TIP3 H267778 11.017 3.689 1.146 0.1705 -1.5050 0.2800 34225TIP3 OH267779 9.393 6.701 12.421 0.0906 0.0733 0.2792 34225TIP3 H167780 9.411 6.748 12.503 -0.7358 -1.4777 1.4045 34225TIP3 H267781 9.298 6.690 12.421 0.0445 0.3318 -1.0845 34226TIP3 OH267782 8.000 3.588 2.162 -0.3477 -0.3750 0.3714 34226TIP3 H167783 8.036 3.545 2.240 -2.0402 -0.0774 1.3669 34226TIP3 H267784 7.919 3.540 2.144 -0.6694 0.4394 -0.4001 34227TIP3 OH267785 8.680 1.510 1.797 0.3789 -0.3072 -0.4263 34227TIP3 H167786 8.775 1.494 1.803 0.2363 -2.4149 -2.4320 34227TIP3 H267787 8.645 1.429 1.761 -2.2508 0.3803 0.3869 34228TIP3 OH267788 5.426 10.388 2.886 0.9383 0.5314 -0.1920 34228TIP3 H167789 5.511 10.414 2.851 0.7547 -0.5388 -1.5442 34228TIP3 H267790 5.414 10.298 2.855 -0.2220 0.2837 0.8796 34229TIP3 OH267791 12.046 10.338 12.373 0.9744 -0.1882 0.6778 34229TIP3 H167792 12.031 10.408 12.435 0.8211 -0.4322 0.9201 34229TIP3 H267793 12.007 10.260 12.414 -0.8176 0.0056 -0.5276 34230TIP3 OH267794 0.696 12.119 10.931 0.3442 0.1322 -0.7475 34230TIP3 H167795 0.732 12.105 11.018 -0.3309 -1.0500 -0.6453 34230TIP3 H267796 0.601 12.117 10.943 0.2188 -1.4928 -1.6963 34231TIP3 OH267797 4.273 4.005 2.558 -0.2406 -0.6687 0.4676 34231TIP3 H167798 4.240 4.078 2.505 -2.1041 -0.8234 1.3581 34231TIP3 H267799 4.362 3.990 2.524 -1.3484 -0.8491 -2.7095 34232TIP3 OH267800 4.946 11.425 4.509 -0.4925 0.9230 -0.1035 34232TIP3 H167801 4.910 11.451 4.593 -1.6241 0.2129 -0.3426 34232TIP3 H267802 5.033 11.466 4.506 -0.5741 1.2415 1.2420 34233TIP3 OH267803 7.398 2.357 4.739 0.2992 0.1920 0.0107 34233TIP3 H167804 7.470 2.294 4.741 1.1693 1.1502 -0.3408 34233TIP3 H267805 7.441 2.443 4.736 -0.8555 0.7715 -0.6408 34234TIP3 OH267806 6.098 1.999 13.146 0.5773 -0.4489 -0.6386 34234TIP3 H167807 6.050 1.951 13.078 0.1159 -1.0557 0.1078 34234TIP3 H267808 6.082 2.091 13.125 -1.2636 -0.6278 -0.1988 34235TIP3 OH267809 11.228 6.763 2.770 -0.4314 0.2095 -0.2590 34235TIP3 H167810 11.187 6.850 2.772 -1.0822 -0.1003 1.0392 34235TIP3 H267811 11.322 6.781 2.781 -0.3255 0.8389 -1.8695 34236TIP3 OH267812 7.167 1.115 4.361 0.0764 0.0484 -0.0009 34236TIP3 H167813 7.120 1.173 4.421 -0.0141 -1.4703 1.4513 34236TIP3 H267814 7.250 1.097 4.405 -0.9615 -3.0388 0.9385 34237TIP3 OH267815 7.066 6.389 10.926 0.6743 -0.1057 -0.0245 34237TIP3 H167816 7.048 6.390 11.020 0.3336 -0.2756 -0.0863 34237TIP3 H267817 7.112 6.472 10.910 -0.2992 0.4788 0.0981 34238TIP3 OH267818 7.753 12.107 11.595 0.4170 0.0832 0.3381 34238TIP3 H167819 7.665 12.083 11.627 -1.2361 3.5062 -1.1268 34238TIP3 H267820 7.803 12.026 11.600 -3.1198 -2.3310 0.3357 34239TIP3 OH267821 8.452 11.968 4.367 -0.1716 0.5355 0.1607 34239TIP3 H167822 8.544 11.962 4.341 -0.3574 0.3156 -0.4575 34239TIP3 H267823 8.442 11.902 4.436 -0.3204 -0.8308 -1.1256 34240TIP3 OH267824 9.084 5.226 12.250 -0.1932 0.6601 0.6950 34240TIP3 H167825 9.016 5.198 12.312 2.2241 2.7388 4.7165 34240TIP3 H267826 9.161 5.176 12.275 0.8524 1.4427 -0.8542 34241TIP3 OH267827 10.049 11.722 13.257 0.5825 0.5374 0.0849 34241TIP3 H167828 10.117 11.773 13.301 1.4195 0.4489 -1.0412 34241TIP3 H267829 10.096 11.650 13.216 -0.4922 -0.7351 1.0130 34242TIP3 OH267830 6.299 4.904 0.377 -0.0075 -0.4527 -0.1227 34242TIP3 H167831 6.379 4.931 0.423 -0.4125 -0.1555 0.4177 34242TIP3 H267832 6.317 4.923 0.285 -0.1121 1.2981 0.1733 34243TIP3 OH267833 6.382 1.615 2.028 -0.5278 -0.0959 -0.2812 34243TIP3 H167834 6.335 1.590 2.108 -0.1323 -0.4539 -0.1565 34243TIP3 H267835 6.469 1.643 2.059 -1.4115 2.9449 -0.2343 34244TIP3 OH267836 11.276 6.565 3.814 0.0426 0.4792 0.2397 34244TIP3 H167837 11.256 6.658 3.822 1.2303 1.0423 -2.3574 34244TIP3 H267838 11.206 6.529 3.759 0.4385 0.2116 -0.1053 34245TIP3 OH267839 5.144 9.214 13.825 -0.4601 -0.0795 -0.0739 34245TIP3 H167840 5.083 9.150 13.859 -0.7291 0.0274 -0.3527 34245TIP3 H267841 5.097 9.297 13.829 1.2700 0.9489 4.3096 34246TIP3 OH267842 7.869 10.819 11.559 -0.6049 0.0930 0.2427 34246TIP3 H167843 7.905 10.830 11.647 -0.1774 -0.1518 0.0984 34246TIP3 H267844 7.942 10.787 11.506 -0.2678 2.2749 -0.7125 34247TIP3 OH267845 0.493 5.917 12.840 -0.0367 -0.1264 -0.5608 34247TIP3 H167846 0.450 5.979 12.781 -1.1559 -1.4667 -1.2067 34247TIP3 H267847 0.586 5.941 12.836 -0.1523 0.1562 -2.4505 34248TIP3 OH267848 5.264 2.415 4.269 0.0709 -0.1566 0.0764 34248TIP3 H167849 5.262 2.511 4.267 0.8873 -0.0635 1.9085 34248TIP3 H267850 5.275 2.393 4.361 3.3745 -1.9003 -0.5854 34249TIP3 OH267851 11.548 10.265 1.310 0.3029 -0.0657 0.0411 34249TIP3 H167852 11.577 10.259 1.218 -0.1334 -2.6713 -0.0011 34249TIP3 H267853 11.494 10.344 1.313 1.2321 0.6977 -1.6586 34250TIP3 OH267854 10.601 10.537 14.057 0.0770 0.4043 -0.0364 34250TIP3 H167855 10.633 10.538 13.967 -1.6610 0.5256 -0.6824 34250TIP3 H267856 10.651 10.466 14.098 -0.1284 -0.6379 -1.4909 34251TIP3 OH267857 11.600 6.962 12.569 0.0033 0.0553 -0.3278 34251TIP3 H167858 11.665 7.019 12.611 -0.2935 -0.1835 0.4756 34251TIP3 H267859 11.583 7.003 12.485 -0.9413 1.7119 0.6364 34252TIP3 OH267860 0.215 2.912 12.790 -0.1280 0.3643 0.2435 34252TIP3 H167861 0.126 2.889 12.820 -1.8992 1.0635 -3.8357 34252TIP3 H267862 0.264 2.830 12.797 -1.0195 -0.0742 2.4917 34253TIP3 OH267863 4.250 2.106 13.628 -0.9158 0.1052 0.1472 34253TIP3 H167864 4.238 2.011 13.631 0.8441 -0.1410 0.5302 34253TIP3 H267865 4.192 2.139 13.696 0.9339 -1.0544 2.4417 34254TIP3 OH267866 8.757 10.971 4.267 -0.0698 0.3988 0.0885 34254TIP3 H167867 8.763 11.002 4.177 -0.2796 -1.8169 -0.7711 34254TIP3 H267868 8.679 11.013 4.302 -0.3471 0.8066 -0.9882 34255TIP3 OH267869 3.091 10.653 14.052 0.1169 -0.0910 0.0031 34255TIP3 H167870 3.085 10.635 13.958 -0.2655 -0.8013 0.1588 34255TIP3 H267871 3.023 10.717 14.069 -1.1002 -1.3826 0.1318 34256TIP3 OH267872 10.905 4.790 8.582 -0.4139 0.0194 0.4703 34256TIP3 H167873 10.870 4.714 8.628 -0.5627 -0.5539 -0.5483 34256TIP3 H267874 10.967 4.829 8.643 -1.0287 -0.3821 1.3588 34257TIP3 OH267875 8.059 11.689 4.345 0.3148 0.2146 -0.2699 34257TIP3 H167876 8.088 11.773 4.308 0.0941 -0.1659 -1.3349 34257TIP3 H267877 8.031 11.638 4.269 -0.4262 -0.4895 0.4596 34258TIP3 OH267878 8.057 2.474 11.680 0.2104 -0.1120 0.4599 34258TIP3 H167879 8.041 2.499 11.589 0.4160 0.5215 0.5930 34258TIP3 H267880 8.150 2.452 11.683 -0.0772 -1.4501 0.2249 34259TIP3 OH267881 6.643 6.239 11.595 0.9156 -0.1417 0.1069 34259TIP3 H167882 6.647 6.165 11.655 0.7823 0.3527 0.7239 34259TIP3 H267883 6.597 6.204 11.518 -1.7107 0.0515 1.4910 34260TIP3 OH267884 3.832 2.338 2.006 -0.5948 -0.1327 0.4197 34260TIP3 H167885 3.905 2.277 1.994 -0.1150 0.3508 0.8321 34260TIP3 H267886 3.873 2.425 2.002 -0.8401 0.1191 2.5206 34261TIP3 OH267887 3.112 7.240 0.570 0.2471 -0.2769 -1.0260 34261TIP3 H167888 3.068 7.312 0.524 2.0132 0.0635 -2.3205 34261TIP3 H267889 3.080 7.161 0.526 -1.1463 -0.2624 -0.0852 34262TIP3 OH267890 5.977 6.016 13.889 0.2047 0.2746 -0.1025 34262TIP3 H167891 5.936 5.947 13.836 -0.1782 1.3422 -1.2448 34262TIP3 H267892 6.060 6.034 13.845 0.8231 -0.2471 0.8509 34263TIP3 OH267893 3.960 9.704 3.428 0.4415 -0.5754 0.6583 34263TIP3 H167894 4.005 9.782 3.395 0.5585 -0.7059 0.5086 34263TIP3 H267895 4.028 9.636 3.427 -0.0155 -1.0400 -0.5324 34264TIP3 OH267896 6.264 4.728 3.151 -0.0691 -0.9469 -0.2855 34264TIP3 H167897 6.199 4.730 3.081 -0.2148 0.4671 -0.1256 34264TIP3 H267898 6.247 4.807 3.202 0.6951 -1.4311 0.7508 34265TIP3 OH267899 7.628 9.632 13.705 0.2083 0.2742 0.0833 34265TIP3 H167900 7.631 9.543 13.740 2.4723 0.6293 1.0350 34265TIP3 H267901 7.631 9.688 13.783 -0.8797 1.1892 -0.5088 34266TIP3 OH267902 12.029 10.326 0.799 -0.5122 -0.0564 0.1478 34266TIP3 H167903 11.992 10.263 0.860 -0.0311 -1.0185 -0.5227 34266TIP3 H267904 12.077 10.388 0.854 -0.4956 -0.6173 0.7760 34267TIP3 OH267905 6.325 7.562 13.073 -0.5998 -0.0353 -0.5989 34267TIP3 H167906 6.388 7.603 13.014 -0.9179 0.3290 -0.6952 34267TIP3 H267907 6.241 7.569 13.027 -0.8611 0.3143 -0.0803 34268TIP3 OH267908 0.753 5.159 12.462 -0.0704 -0.1802 -0.2148 34268TIP3 H167909 0.848 5.160 12.450 0.0850 -0.1725 0.8446 34268TIP3 H267910 0.741 5.178 12.555 -1.1695 1.2125 -0.6152 34269TIP3 OH267911 0.583 9.727 1.807 0.1059 -0.0280 0.1814 34269TIP3 H167912 0.591 9.820 1.826 -0.5499 -0.3380 2.2224 34269TIP3 H267913 0.672 9.698 1.788 0.8286 0.4659 2.5083 34270TIP3 OH267914 6.371 4.051 11.589 0.3499 0.1065 -0.2770 34270TIP3 H167915 6.408 4.131 11.552 0.1204 0.5052 0.3388 34270TIP3 H267916 6.287 4.041 11.546 0.9156 -0.4971 -1.2733 34271TIP3 OH267917 8.872 2.254 5.191 -0.0740 0.4184 -0.8065 34271TIP3 H167918 8.908 2.202 5.263 0.7723 -0.5414 -1.8801 34271TIP3 H267919 8.797 2.300 5.229 0.0698 -0.4319 0.5547 34272TIP3 OH267920 0.077 1.993 3.111 0.4064 -0.1366 0.5331 34272TIP3 H167921 0.045 2.077 3.144 1.9834 0.9410 -0.5327 34272TIP3 H267922 0.168 1.988 3.142 -0.1314 -2.2775 2.0073 34273TIP3 OH267923 7.486 2.014 2.560 0.4563 0.2245 0.0236 34273TIP3 H167924 7.505 1.937 2.614 0.2721 0.3231 0.2315 34273TIP3 H267925 7.543 2.082 2.596 0.3180 0.2958 0.1083 34274TIP3 OH267926 9.519 9.420 1.212 0.2621 -0.7356 0.4229 34274TIP3 H167927 9.518 9.351 1.146 2.9310 -0.9311 0.4574 34274TIP3 H267928 9.533 9.501 1.163 -1.6138 -0.3183 0.4934 34275TIP3 OH267929 2.935 11.116 10.066 0.0210 0.0969 -0.0149 34275TIP3 H167930 2.866 11.050 10.054 -0.2663 0.4073 -0.0802 34275TIP3 H267931 2.888 11.195 10.092 0.3615 0.2926 0.0087 34276TIP3 OH267932 9.320 9.864 1.621 -0.5487 0.4711 0.1131 34276TIP3 H167933 9.325 9.776 1.582 -0.5877 0.0767 0.9625 34276TIP3 H267934 9.408 9.900 1.609 -0.5030 0.2797 -0.1577 34277TIP3 OH267935 1.059 4.990 12.863 -0.2740 0.8560 0.3028 34277TIP3 H167936 1.088 5.074 12.826 -0.1715 0.5891 -0.2268 34277TIP3 H267937 1.091 4.924 12.802 1.2178 0.2769 1.6443 34278TIP3 OH267938 3.558 0.878 3.535 0.6737 -0.0915 -0.3131 34278TIP3 H167939 3.553 0.907 3.444 -0.2559 -0.8494 -0.5167 34278TIP3 H267940 3.554 0.958 3.586 -0.1876 0.2545 -0.9068 34279TIP3 OH267941 3.425 1.737 0.677 -0.0608 -0.3078 0.0467 34279TIP3 H167942 3.420 1.798 0.751 -1.5449 0.4915 -0.6778 34279TIP3 H267943 3.502 1.765 0.628 -0.7070 1.0366 -0.2728 34280TIP3 OH267944 8.623 0.779 0.661 0.1941 -0.3718 -0.7698 34280TIP3 H167945 8.603 0.699 0.613 -1.3951 -0.0667 -0.6569 34280TIP3 H267946 8.544 0.832 0.653 1.1977 1.1886 -0.8176 34281TIP3 OH267947 5.286 2.723 2.930 0.3825 0.0585 -0.1697 34281TIP3 H167948 5.361 2.675 2.967 0.1269 -0.1351 0.0974 34281TIP3 H267949 5.229 2.740 3.004 -2.2217 -4.0300 -0.9125 34282TIP3 OH267950 4.963 0.018 3.913 0.4562 0.3049 0.3678 34282TIP3 H167951 4.993 12.191 3.891 -0.3166 -0.1353 1.0039 34282TIP3 H267952 4.986 0.071 3.837 0.7641 -0.4823 -0.1025 34283TIP3 OH267953 8.868 4.047 2.290 -0.2734 -0.4570 0.0171 34283TIP3 H167954 8.952 4.074 2.251 -0.6620 -2.5606 -2.5242 34283TIP3 H267955 8.891 3.975 2.349 -0.1415 0.0320 0.5729 34284TIP3 OH267956 8.138 1.030 10.510 0.4433 0.2102 -0.7572 34284TIP3 H167957 8.195 1.106 10.517 1.1932 -0.3509 -0.6641 34284TIP3 H267958 8.197 0.957 10.490 0.0163 -0.7387 1.2296 34285TIP3 OH267959 1.668 12.006 9.982 -0.1145 -0.2789 0.2032 34285TIP3 H167960 1.684 11.938 10.047 3.0823 0.8216 0.7543 34285TIP3 H267961 1.697 12.087 10.025 2.2055 0.4893 -2.5157 34286TIP3 OH267962 7.435 1.239 3.243 0.8148 0.8970 0.5758 34286TIP3 H167963 7.368 1.189 3.290 1.0502 1.4450 1.4918 34286TIP3 H267964 7.501 1.173 3.219 0.7655 0.6459 1.1288 34287TIP3 OH267965 2.145 0.556 3.901 -0.9248 -0.3139 0.0525 34287TIP3 H167966 2.167 0.641 3.862 -1.7354 0.5769 1.4733 34287TIP3 H267967 2.056 0.538 3.870 -0.6840 -0.7729 -0.4080 34288TIP3 OH267968 5.278 7.347 10.289 0.3218 0.5773 0.1269 34288TIP3 H167969 5.299 7.344 10.196 4.6899 -1.4295 0.9522 34288TIP3 H267970 5.307 7.434 10.318 -2.8408 2.0037 -0.5274 34289TIP3 OH267971 1.298 0.336 0.253 -0.5339 0.1663 0.3641 34289TIP3 H167972 1.313 0.426 0.284 -0.8029 0.6241 -0.7881 34289TIP3 H267973 1.204 0.323 0.261 -0.3314 -0.5283 1.8452 34290TIP3 OH267974 0.083 2.446 11.413 -0.1219 -0.6861 -0.4478 34290TIP3 H167975 0.136 2.511 11.365 0.7212 -0.3079 0.9214 34290TIP3 H267976 0.148 2.390 11.457 -0.8530 -1.1430 0.0792 34291TIP3 OH267977 5.396 5.008 1.068 -0.0397 -0.3090 1.0049 34291TIP3 H167978 5.423 5.082 1.124 -1.7243 2.4751 -1.5925 34291TIP3 H267979 5.441 5.023 0.985 -1.5696 -1.4059 -0.0629 34292TIP3 OH267980 3.822 11.715 3.711 0.2425 0.1692 0.0238 34292TIP3 H167981 3.799 11.626 3.686 -1.8768 0.8942 -0.8218 34292TIP3 H267982 3.847 11.758 3.629 0.1795 0.6350 0.2417 34293TIP3 OH267983 3.701 10.313 12.180 0.2546 0.2552 -0.3377 34293TIP3 H167984 3.621 10.278 12.141 0.0032 -1.1297 1.3426 34293TIP3 H267985 3.691 10.408 12.171 -1.7326 0.1395 0.1142 34294TIP3 OH267986 0.745 4.119 11.409 0.1889 0.5490 0.1784 34294TIP3 H167987 0.727 4.187 11.474 -0.9455 2.6063 -2.0824 34294TIP3 H267988 0.817 4.155 11.357 0.4144 -0.5795 -0.3062 34295TIP3 OH267989 1.275 8.497 9.467 -0.0312 0.1116 0.2556 34295TIP3 H167990 1.283 8.402 9.477 -0.5127 0.1853 1.3586 34295TIP3 H267991 1.194 8.509 9.418 -0.0097 -0.0314 0.1834 34296TIP3 OH267992 3.566 10.581 4.006 0.2399 0.0718 0.4336 34296TIP3 H167993 3.637 10.522 4.033 1.1322 0.1822 -1.4782 34296TIP3 H267994 3.495 10.562 4.067 1.0517 -1.8496 0.8750 34297TIP3 OH267995 9.279 11.636 3.803 0.2995 0.0015 0.0504 34297TIP3 H167996 9.280 11.724 3.765 -1.9515 0.4257 0.8133 34297TIP3 H267997 9.336 11.642 3.879 -0.0654 0.9219 0.2710 34298TIP3 OH267998 3.120 9.506 14.062 -0.1091 0.2581 -0.3199 34298TIP3 H167999 3.120 9.600 14.077 -1.5938 0.0732 1.0567 34298TIP3 H268000 3.046 9.492 14.003 0.6504 0.0250 -1.2486 34299TIP3 OH268001 6.399 3.928 4.275 -0.0069 -0.1558 0.4351 34299TIP3 H168002 6.333 3.859 4.279 -0.1587 0.0340 1.9588 34299TIP3 H268003 6.452 3.914 4.354 0.9547 0.5080 -0.0737 34300TIP3 OH268004 7.406 10.130 10.966 0.5967 0.2325 0.0009 34300TIP3 H168005 7.321 10.129 10.922 0.3168 0.5165 0.5165 34300TIP3 H268006 7.384 10.123 11.059 1.0489 1.5678 0.2385 34301TIP3 OH268007 3.908 6.690 9.193 0.5085 -0.1383 -0.5836 34301TIP3 H168008 3.966 6.744 9.140 1.3942 -1.4651 -1.0263 34301TIP3 H268009 3.840 6.661 9.132 1.5673 -1.7236 -1.0795 34302TIP3 OH268010 3.140 9.881 3.265 0.1487 -0.2009 -0.7549 34302TIP3 H168011 3.135 9.836 3.349 1.2259 -1.4291 -1.3079 34302TIP3 H268012 3.123 9.973 3.286 1.0902 -0.3701 0.9085 34303TIP3 OH268013 10.722 4.221 3.943 0.0868 0.6165 -0.2723 34303TIP3 H168014 10.628 4.213 3.927 0.2235 -0.1048 -0.7765 34303TIP3 H268015 10.730 4.225 4.038 -0.4074 -0.1055 -0.1884 34304TIP3 OH268016 3.135 8.543 0.777 0.2410 -0.0087 0.0874 34304TIP3 H168017 3.048 8.575 0.756 -0.0307 -1.5783 -1.4372 34304TIP3 H268018 3.193 8.589 0.716 -0.2804 -2.9296 -2.9063 34305TIP3 OH268019 8.939 3.338 13.908 -0.0044 -0.3014 -0.3801 34305TIP3 H168020 9.031 3.328 13.887 -0.2267 -1.0268 -1.0453 34305TIP3 H268021 8.930 3.429 13.937 0.6958 0.1120 -1.4484 34306TIP3 OH268022 8.971 4.938 14.193 -0.0429 -0.3134 -0.2707 34306TIP3 H168023 8.908 4.927 14.122 -0.0347 2.0087 -0.7383 34306TIP3 H268024 8.953 4.867 0.021 -2.2301 -0.4715 -1.0391 34307TIP3 OH268025 3.114 1.942 4.328 0.0925 0.6683 0.0638 34307TIP3 H168026 3.191 1.998 4.333 -0.9755 2.5686 -2.3490 34307TIP3 H268027 3.048 1.986 4.382 -0.0155 0.3907 0.1587 34308TIP3 OH268028 2.376 10.731 0.470 0.1386 -0.8947 -0.9224 34308TIP3 H168029 2.443 10.721 0.402 0.1745 -0.0232 -1.0201 34308TIP3 H268030 2.425 10.744 0.551 0.0862 -0.8053 -0.9052 34309TIP3 OH268031 9.006 2.873 2.629 -0.1700 -0.1431 -0.2202 34309TIP3 H168032 9.039 2.793 2.588 0.7075 0.1413 -0.0902 34309TIP3 H268033 9.003 2.937 2.558 0.2326 0.0261 -0.0863 34310TIP3 OH268034 10.380 10.732 10.360 0.2788 0.4038 0.1814 34310TIP3 H168035 10.445 10.686 10.413 0.9889 -0.4328 -1.3553 34310TIP3 H268036 10.339 10.663 10.307 -0.4231 1.2024 -0.3358 34311TIP3 OH268037 2.962 4.161 11.351 0.3521 0.5009 0.2288 34311TIP3 H168038 2.987 4.109 11.275 0.8221 0.4557 0.4113 34311TIP3 H268039 2.958 4.099 11.423 -0.7629 0.4230 0.1156 34312TIP3 OH268040 0.733 2.360 1.699 0.5938 -0.0215 0.9001 34312TIP3 H168041 0.775 2.307 1.767 1.5416 -0.9629 -0.3594 34312TIP3 H268042 0.743 2.308 1.619 -1.2107 0.6682 0.1687 34313TIP3 OH268043 7.512 1.342 3.592 0.0349 -0.0310 -0.6056 34313TIP3 H168044 7.496 1.387 3.509 -0.7275 0.3410 -0.2697 34313TIP3 H268045 7.472 1.399 3.658 0.3008 -0.5088 -0.0266 34314TIP3 OH268046 10.846 8.453 2.853 0.1207 0.1460 -0.3790 34314TIP3 H168047 10.928 8.404 2.851 -0.1831 -0.3465 -1.1998 34314TIP3 H268048 10.838 8.491 2.766 -0.8011 -0.2868 -0.5010 34315TIP3 OH268049 9.687 5.605 2.410 -0.5762 0.0412 0.7611 34315TIP3 H168050 9.603 5.602 2.365 -0.7611 -0.2048 1.1182 34315TIP3 H268051 9.724 5.517 2.398 0.7932 0.8450 -1.5612 34316TIP3 OH268052 2.451 10.687 4.384 -0.4318 -0.1369 -0.3994 34316TIP3 H168053 2.386 10.617 4.368 -0.0966 -0.2870 -1.1252 34316TIP3 H268054 2.535 10.641 4.388 -0.2881 0.1448 -0.1818 34317TIP3 OH268055 1.285 5.553 11.778 0.2110 0.1172 -0.0783 34317TIP3 H168056 1.341 5.494 11.729 1.0696 1.0498 -0.2452 34317TIP3 H268057 1.287 5.635 11.730 -0.6940 0.4002 0.3319 34318TIP3 OH268058 4.701 9.401 2.040 -0.1061 -0.3247 -0.5564 34318TIP3 H168059 4.630 9.410 2.104 -0.4471 -0.3206 -0.9306 34318TIP3 H268060 4.747 9.321 2.066 0.2902 0.1371 0.2061 34319TIP3 OH268061 6.678 0.666 4.708 0.0618 0.0519 0.3703 34319TIP3 H168062 6.629 0.593 4.670 -0.1162 -0.1747 1.0198 34319TIP3 H268063 6.624 0.696 4.781 -0.4539 1.6235 -0.6025 34320TIP3 OH268064 10.626 12.039 5.150 -0.1106 0.2190 0.2446 34320TIP3 H168065 10.662 12.022 5.063 1.7142 -1.4160 1.2561 34320TIP3 H268066 10.649 11.962 5.202 -1.2864 1.0694 2.1539 34321TIP3 OH268067 7.768 4.422 0.413 -0.3160 0.0677 0.2553 34321TIP3 H168068 7.849 4.473 0.411 -0.2802 0.0153 0.3779 34321TIP3 H268069 7.794 4.338 0.449 -0.1968 -0.3508 -0.7661 34322TIP3 OH268070 11.774 10.094 12.188 0.5073 0.7217 0.0318 34322TIP3 H168071 11.852 10.099 12.133 0.4726 1.8340 0.0569 34322TIP3 H268072 11.725 10.019 12.155 2.0566 -0.6251 0.6567 34323TIP3 OH268073 6.958 9.900 13.641 -0.0484 0.5335 -0.2962 34323TIP3 H168074 6.932 9.895 13.550 -1.9235 0.2158 0.2268 34323TIP3 H268075 6.984 9.992 13.654 -2.4645 1.3009 -0.4881 34324TIP3 OH268076 8.802 0.521 11.185 -0.2513 0.2981 0.0585 34324TIP3 H168077 8.801 0.435 11.145 -0.0643 1.0586 -1.6771 34324TIP3 H268078 8.842 0.578 11.119 -0.1928 1.6809 1.2261 34325TIP3 OH268079 11.206 8.820 2.347 0.0080 0.2332 0.0021 34325TIP3 H168080 11.268 8.786 2.281 -1.0946 -1.0994 -0.3826 34325TIP3 H268081 11.132 8.759 2.344 -0.1177 0.1794 2.4360 34326TIP3 OH268082 5.707 3.180 0.522 0.0148 -0.0309 0.8017 34326TIP3 H168083 5.642 3.183 0.593 -0.4408 0.0635 0.3831 34326TIP3 H268084 5.790 3.160 0.567 -0.4140 -0.8426 1.2624 34327TIP3 OH268085 12.013 11.212 11.353 -0.1379 0.2948 0.4122 34327TIP3 H168086 12.073 11.249 11.418 1.8883 0.4221 -1.4355 34327TIP3 H268087 11.971 11.287 11.313 -0.4533 0.2761 0.7026 34328TIP3 OH268088 1.585 5.879 12.560 0.4719 0.7911 -0.4652 34328TIP3 H168089 1.662 5.823 12.549 0.0210 0.5302 -3.1327 34328TIP3 H268090 1.610 5.942 12.627 1.7843 -1.2470 1.0852 34329TIP3 OH268091 10.553 2.138 0.262 -0.4335 0.1097 -0.0518 34329TIP3 H168092 10.519 2.066 0.210 -0.2777 0.1916 -0.2660 34329TIP3 H268093 10.563 2.210 0.201 3.3967 -0.8566 -0.8669 34330TIP3 OH268094 5.378 12.111 4.306 -0.1917 -0.0637 0.8583 34330TIP3 H168095 5.337 12.025 4.303 0.4090 -0.4500 2.5318 34330TIP3 H268096 5.469 12.094 4.332 0.0045 1.0628 0.9967 34331TIP3 OH268097 4.783 1.000 12.772 0.2325 0.0407 -0.0010 34331TIP3 H168098 4.816 0.911 12.759 -0.8171 -0.4898 0.7608 34331TIP3 H268099 4.688 0.990 12.765 0.1241 1.1702 -0.2227 34332TIP3 OH268100 7.661 9.982 12.136 0.4657 0.0238 0.0239 34332TIP3 H168101 7.572 9.977 12.101 0.3624 2.1518 -0.1897 34332TIP3 H268102 7.664 9.917 12.206 -1.7591 0.8841 1.0151 34333TIP3 OH268103 2.630 2.357 2.148 -0.4912 -0.0834 -0.3732 34333TIP3 H168104 2.640 2.440 2.193 -0.7612 -1.8172 3.2403 34333TIP3 H268105 2.535 2.344 2.142 -0.4491 -0.2210 -0.8255 34334TIP3 OH268106 1.358 7.444 10.593 0.2337 0.0793 -0.2246 34334TIP3 H168107 1.367 7.348 10.592 -1.6832 -0.1349 -1.3974 34334TIP3 H268108 1.266 7.460 10.574 0.6985 2.1970 -0.9720 34335TIP3 OH268109 5.413 1.444 3.378 0.1492 0.4891 0.4327 34335TIP3 H168110 5.442 1.436 3.287 -0.4366 -0.1278 0.2933 34335TIP3 H268111 5.332 1.495 3.373 0.6878 1.3934 0.7255 34336TIP3 OH268112 2.751 4.424 0.314 -0.2811 -0.1950 -0.3507 34336TIP3 H168113 2.745 4.428 0.219 -1.8295 -0.4752 -0.2774 34336TIP3 H268114 2.699 4.348 0.339 2.4492 -1.9450 0.5524 34337TIP3 OH268115 11.614 0.550 13.204 0.2253 0.2621 -0.2523 34337TIP3 H168116 11.677 0.529 13.135 1.0011 -1.0037 0.7983 34337TIP3 H268117 11.585 0.639 13.184 1.1432 0.2714 -1.6558 34338TIP3 OH268118 4.856 10.041 8.968 -0.2367 0.5300 0.1244 34338TIP3 H168119 4.768 10.006 8.955 -0.4859 1.2953 -0.3718 34338TIP3 H268120 4.899 10.030 8.883 0.4538 -0.6420 0.6100 34339TIP3 OH268121 8.325 7.343 10.615 0.3725 0.1880 0.0447 34339TIP3 H168122 8.276 7.263 10.633 0.2853 0.2204 -0.0527 34339TIP3 H268123 8.379 7.321 10.538 3.0279 -0.9787 2.0601 34340TIP3 OH268124 6.610 12.141 11.307 -0.1774 0.4146 -0.3676 34340TIP3 H168125 6.544 12.116 11.243 0.3763 0.1480 -0.8509 34340TIP3 H268126 6.594 12.234 11.323 -1.1329 0.1805 0.0927 34341TIP3 OH268127 0.936 4.767 10.679 -0.3127 -0.0520 0.0658 34341TIP3 H168128 0.904 4.750 10.590 -4.1293 2.8264 0.6127 34341TIP3 H268129 0.867 4.734 10.736 0.3981 1.2273 1.7489 34342TIP3 OH268130 11.575 4.504 4.253 0.1758 0.0118 0.0077 34342TIP3 H168131 11.606 4.413 4.250 0.0811 -0.1397 2.1136 34342TIP3 H268132 11.621 4.547 4.181 -0.1818 -1.8020 -1.3818 34343TIP3 OH268133 1.308 11.798 2.152 -0.1959 -0.1575 -0.3557 34343TIP3 H168134 1.268 11.864 2.209 -0.7262 -0.2693 -0.5900 34343TIP3 H268135 1.317 11.842 2.067 0.3876 -0.0616 -0.2451 34344TIP3 OH268136 8.483 5.594 13.642 0.3503 -0.4960 -0.4061 34344TIP3 H168137 8.535 5.572 13.719 -0.6043 -1.1182 0.0703 34344TIP3 H268138 8.403 5.543 13.652 1.0002 -2.1667 -2.7847 34345TIP3 OH268139 7.605 3.226 12.080 0.1277 0.4965 0.3364 34345TIP3 H168140 7.631 3.199 11.992 -1.2643 0.5998 -0.1371 34345TIP3 H268141 7.511 3.207 12.084 -0.1520 1.9255 1.2607 34346TIP3 OH268142 3.773 0.425 2.883 0.0768 -0.4936 -0.0854 34346TIP3 H168143 3.822 0.471 2.816 -1.6019 -0.7078 -1.5327 34346TIP3 H268144 3.838 0.403 2.950 1.1422 3.1504 0.2961 34347TIP3 OH268145 1.564 11.701 4.113 -0.1320 0.3892 0.3404 34347TIP3 H168146 1.601 11.760 4.047 -1.6782 -0.0391 -0.9754 34347TIP3 H268147 1.527 11.629 4.063 -1.7309 0.2436 1.6416 34348TIP3 OH268148 11.218 5.694 0.731 -0.3899 0.4648 0.5027 34348TIP3 H168149 11.222 5.771 0.788 2.3922 -0.1823 1.3497 34348TIP3 H268150 11.296 5.643 0.755 -2.1544 -2.6939 0.0640 34349TIP3 OH268151 3.505 8.879 2.050 0.5747 0.1314 0.4078 34349TIP3 H168152 3.487 8.859 1.958 0.6706 -0.6979 0.5666 34349TIP3 H268153 3.570 8.814 2.077 -0.2535 -0.3236 1.3638 34350TIP3 OH268154 4.546 9.479 13.665 -0.0511 0.4042 0.0336 34350TIP3 H168155 4.452 9.495 13.655 -0.2530 0.3861 1.6439 34350TIP3 H268156 4.552 9.390 13.701 0.6745 -0.1357 -1.3379 34351TIP3 OH268157 0.268 9.632 0.461 0.2528 0.4048 -0.3055 34351TIP3 H168158 0.295 9.574 0.533 0.4824 0.1925 -0.5597 34351TIP3 H268159 0.226 9.574 0.398 0.7229 0.4728 -0.6849 34352TIP3 OH268160 1.799 10.276 2.021 0.3865 0.0735 -0.7925 34352TIP3 H168161 1.773 10.220 2.094 0.9622 0.0307 -0.6181 34352TIP3 H268162 1.890 10.299 2.039 0.1657 1.0444 -0.8846 34353TIP3 OH268163 1.641 10.626 12.215 -0.3770 0.0111 0.6516 34353TIP3 H168164 1.665 10.679 12.291 -1.2573 -0.0763 1.0065 34353TIP3 H268165 1.547 10.609 12.227 -0.6517 0.4348 -0.7302 34354TIP3 OH268166 1.534 10.413 13.625 -0.0708 0.8326 0.1434 34354TIP3 H168167 1.612 10.357 13.629 -0.0291 0.8745 -0.0827 34354TIP3 H268168 1.520 10.429 13.532 0.3227 1.7592 0.2271 34355TIP3 OH268169 9.945 4.341 2.216 0.0142 0.1901 0.0439 34355TIP3 H168170 10.006 4.385 2.275 0.6541 0.0105 -0.4717 34355TIP3 H268171 9.893 4.411 2.177 1.1671 0.5225 -0.9313 34356TIP3 OH268172 9.040 11.329 10.813 0.5520 -0.6335 0.4014 34356TIP3 H168173 9.012 11.324 10.905 1.7661 -0.8575 0.7771 34356TIP3 H268174 9.011 11.246 10.775 0.1439 -0.5909 0.6103 34357TIP3 OH268175 0.514 1.447 2.116 0.2450 0.5314 -0.6464 34357TIP3 H168176 0.603 1.427 2.147 0.5556 1.0244 -1.1967 34357TIP3 H268177 0.497 1.383 2.048 1.0009 1.6826 -1.9806 34358TIP3 OH268178 1.179 6.820 0.040 0.5825 0.3295 -0.3074 34358TIP3 H168179 1.213 6.886 0.100 -0.8290 -0.1838 1.1435 34358TIP3 H268180 1.093 6.797 0.076 1.1502 -2.5319 -0.5301 34359TIP3 OH268181 10.132 5.087 1.297 -0.3863 0.4061 0.1241 34359TIP3 H168182 10.153 5.000 1.329 -2.2382 -0.3026 -0.4493 34359TIP3 H268183 10.136 5.079 1.202 -1.1906 0.7643 0.0527 34360TIP3 OH268184 8.963 3.805 12.940 0.3122 0.1414 -0.3051 34360TIP3 H168185 9.044 3.834 12.983 0.2972 0.3140 -0.3902 34360TIP3 H268186 8.893 3.834 13.000 0.3642 -1.1023 0.3858 34361TIP3 OH268187 1.715 10.393 11.298 0.2387 -0.5362 0.5732 34361TIP3 H168188 1.672 10.308 11.310 0.2857 -0.9147 -1.5767 34361TIP3 H268189 1.799 10.384 11.344 0.1116 -1.5485 0.6397 34362TIP3 OH268190 1.193 0.336 14.200 0.1611 0.6453 -0.5047 34362TIP3 H168191 1.194 0.410 0.027 -0.5445 -0.4040 0.8566 34362TIP3 H268192 1.272 0.286 14.221 -0.5132 -0.1662 0.1395 34363TIP3 OH268193 11.156 5.796 8.945 0.2540 0.4528 0.4777 34363TIP3 H168194 11.186 5.793 8.855 -0.7814 0.1393 0.1250 34363TIP3 H268195 11.100 5.875 8.948 -1.6037 -0.7828 0.1937 34364TIP3 OH268196 5.958 4.049 10.274 -0.2785 0.0855 0.5209 34364TIP3 H168197 5.912 4.080 10.352 1.8003 -0.3410 2.0266 34364TIP3 H268198 5.933 3.957 10.267 -0.6877 0.1967 0.5437 34365TIP3 OH268199 1.427 9.649 13.353 -0.3289 -0.1839 -0.3569 34365TIP3 H168200 1.502 9.593 13.333 -0.4235 -0.2174 -0.6286 34365TIP3 H268201 1.427 9.715 13.284 -1.1529 -0.8031 -0.9880 34366TIP3 OH268202 0.440 6.435 4.873 0.3181 0.1822 -0.4295 34366TIP3 H168203 0.388 6.505 4.911 0.4628 0.8025 -1.3293 34366TIP3 H268204 0.443 6.456 4.779 0.7352 -0.7836 -0.6423 34367TIP3 OH268205 7.500 3.438 10.949 0.0667 -0.3119 0.2650 34367TIP3 H168206 7.464 3.431 10.861 1.2157 -0.0151 -0.2521 34367TIP3 H268207 7.576 3.497 10.939 0.1320 -0.1667 1.4724 34368TIP3 OH268208 4.525 6.310 11.452 -0.5031 0.0498 -0.2536 34368TIP3 H168209 4.546 6.400 11.477 -2.4039 0.9570 -1.6482 34368TIP3 H268210 4.488 6.271 11.531 -1.1130 1.0045 -0.0519 34369TIP3 OH268211 7.517 10.746 1.167 0.7762 -0.4788 -0.1952 34369TIP3 H168212 7.520 10.768 1.260 -1.4221 1.0553 -0.4092 34369TIP3 H268213 7.600 10.701 1.150 2.0961 0.9221 2.0677 34370TIP3 OH268214 5.476 12.197 10.360 0.4136 0.2010 0.4417 34370TIP3 H168215 5.458 12.121 10.415 -0.1461 -0.0954 -0.1297 34370TIP3 H268216 5.470 0.011 10.419 -0.0845 -0.1188 0.8080 34371TIP3 OH268217 11.680 8.302 11.872 0.0076 -0.4269 -0.3988 34371TIP3 H168218 11.737 8.265 11.939 -3.2966 -0.3208 2.7289 34371TIP3 H268219 11.608 8.239 11.863 -0.7337 0.5965 -2.3304 34372TIP3 OH268220 8.229 3.021 2.651 0.4477 0.3239 -0.0254 34372TIP3 H168221 8.180 3.101 2.633 0.6931 0.3673 -0.5121 34372TIP3 H268222 8.320 3.044 2.633 0.3155 -0.6591 -2.4281 34373TIP3 OH268223 6.778 8.449 9.750 -0.1118 -0.2612 0.1180 34373TIP3 H168224 6.720 8.497 9.810 1.5617 -0.6945 2.1880 34373TIP3 H268225 6.793 8.365 9.793 -2.0330 -2.3371 -2.8819 34374TIP3 OH268226 10.257 8.140 3.589 -0.0558 -0.1685 -0.1381 34374TIP3 H168227 10.307 8.060 3.575 -0.5517 -0.3676 -0.8050 34374TIP3 H268228 10.255 8.182 3.503 1.8011 1.5242 0.5425 34375TIP3 OH268229 5.892 2.369 3.898 -0.0858 -0.2830 0.1793 34375TIP3 H168230 5.908 2.334 3.810 -0.5131 0.7702 -0.3499 34375TIP3 H268231 5.862 2.294 3.949 -1.2364 -0.6593 -0.9666 34376TIP3 OH268232 1.421 3.609 3.002 -0.0957 -0.1802 -0.5064 34376TIP3 H168233 1.410 3.676 2.934 -0.1165 -0.5777 -0.8937 34376TIP3 H268234 1.516 3.608 3.018 -0.0366 -0.4176 -0.8648 34377TIP3 OH268235 5.566 11.833 2.674 0.3935 -0.4932 -0.3306 34377TIP3 H168236 5.547 11.838 2.768 1.3799 -3.1380 0.1195 34377TIP3 H268237 5.657 11.863 2.667 0.1485 0.2171 -0.5456 34378TIP3 OH268238 9.153 2.760 3.245 -0.6026 0.1802 0.3525 34378TIP3 H168239 9.187 2.800 3.165 -1.5269 3.1164 1.3099 34378TIP3 H268240 9.125 2.673 3.218 1.6405 0.0306 -1.8631 34379TIP3 OH268241 6.803 9.434 10.618 -0.3595 -0.6834 0.0054 34379TIP3 H168242 6.710 9.433 10.597 -0.4986 0.6622 0.4408 34379TIP3 H268243 6.809 9.479 10.702 0.6039 -1.6944 0.5009 34380TIP3 OH268244 11.373 5.571 2.029 0.4316 0.4749 -0.4254 34380TIP3 H168245 11.431 5.571 2.106 0.5788 2.0028 -0.5026 34380TIP3 H268246 11.287 5.594 2.064 -0.0337 -1.1802 -0.4023 34381TIP3 OH268247 1.910 0.987 2.027 0.3295 0.0701 0.2618 34381TIP3 H168248 1.860 1.034 1.960 2.1017 0.0001 -1.2075 34381TIP3 H268249 1.852 0.917 2.056 -0.0097 -0.7972 -2.2776 34382TIP3 OH268250 4.405 1.042 14.015 0.1960 -0.3876 -0.0926 34382TIP3 H168251 4.424 1.096 13.938 -1.3807 0.9768 0.4216 34382TIP3 H268252 4.347 1.096 14.069 1.3589 -1.2140 2.1554 34383TIP3 OH268253 8.020 3.264 0.294 0.7868 0.2642 0.3791 34383TIP3 H168254 8.055 3.339 0.247 1.8707 0.2426 1.1231 34383TIP3 H268255 8.038 3.282 0.386 0.4972 -0.6068 0.6193 34384TIP3 OH268256 11.325 5.001 10.231 0.5477 -0.4820 0.2947 34384TIP3 H168257 11.328 5.023 10.138 0.0844 -0.1572 0.3507 34384TIP3 H268258 11.413 5.018 10.263 0.7804 -0.8486 -0.1371 34385TIP3 OH268259 11.336 8.341 11.417 -0.3107 0.5525 0.0964 34385TIP3 H168260 11.290 8.418 11.385 -0.7424 -0.6241 -2.3123 34385TIP3 H268261 11.275 8.299 11.477 0.3515 2.5826 2.3350 34386TIP3 OH268262 1.281 6.905 10.862 0.1852 -0.3928 0.0719 34386TIP3 H168263 1.249 6.928 10.775 -3.5547 -1.8476 0.8867 34386TIP3 H268264 1.311 6.814 10.853 0.5600 -0.2825 0.1716 34387TIP3 OH268265 1.707 0.475 2.888 -0.1301 0.4723 -0.1564 34387TIP3 H168266 1.739 0.402 2.835 -1.7599 -0.4087 0.0440 34387TIP3 H268267 1.786 0.512 2.928 0.6317 -1.7795 0.5215 34388TIP3 OH268268 6.104 7.335 11.746 0.2012 -0.2277 -0.6729 34388TIP3 H168269 6.143 7.258 11.788 0.8839 0.2192 -0.4591 34388TIP3 H268270 6.021 7.348 11.792 -0.4146 -1.4401 -1.4093 34389TIP3 OH268271 6.948 3.467 12.792 -0.4245 -0.1055 0.1397 34389TIP3 H168272 6.941 3.431 12.880 -1.1933 0.3852 0.2911 34389TIP3 H268273 6.955 3.391 12.735 1.3118 -0.4003 0.7118 34390TIP3 OH268274 6.668 12.169 14.119 -0.3590 -0.0288 -0.0044 34390TIP3 H168275 6.694 12.107 14.051 -1.1113 1.5045 -1.7962 34390TIP3 H268276 6.737 12.235 14.119 0.7812 -1.1086 2.3512 34391TIP3 OH268277 5.538 8.871 10.375 0.3185 -0.7272 0.3304 34391TIP3 H168278 5.626 8.909 10.369 0.2305 -0.4651 0.6217 34391TIP3 H268279 5.506 8.900 10.461 -1.3950 2.1253 -1.1137 34392TIP3 OH268280 1.489 4.137 2.796 0.0674 -0.1241 -0.0955 34392TIP3 H168281 1.394 4.133 2.790 0.0919 -0.3746 -0.3580 34392TIP3 H268282 1.520 4.114 2.709 0.4012 -1.6639 0.3943 34393TIP3 OH268283 1.411 9.844 2.798 -0.0386 -0.1097 -0.2167 34393TIP3 H168284 1.391 9.913 2.862 3.5752 -0.7945 1.9487 34393TIP3 H268285 1.361 9.768 2.827 0.3123 0.0639 0.9040 34394TIP3 OH268286 4.287 8.138 1.905 0.1680 -0.4230 -0.1611 34394TIP3 H168287 4.326 8.225 1.892 -1.9445 0.9962 2.0533 34394TIP3 H268288 4.294 8.095 1.820 3.1923 1.0617 -0.7959 34395TIP3 OH268289 8.788 7.542 1.162 -0.4303 -0.2365 0.2634 34395TIP3 H168290 8.819 7.513 1.076 1.7744 0.1473 0.8687 34395TIP3 H268291 8.867 7.541 1.218 -1.3204 1.7500 1.6810 34396TIP3 OH268292 8.939 10.863 1.923 -0.7320 -0.5893 0.1704 34396TIP3 H168293 8.852 10.868 1.883 -0.0181 -1.3223 -1.5551 34396TIP3 H268294 8.987 10.938 1.888 -0.2096 -1.0227 -0.0494 34397TIP3 OH268295 7.602 11.986 4.802 0.3379 -0.3978 0.5712 34397TIP3 H168296 7.605 11.892 4.821 1.2726 -1.4116 -3.4437 34397TIP3 H268297 7.693 12.014 4.808 0.5893 -0.6411 -1.3763 34398TIP3 OH268298 1.238 10.292 4.240 -0.3155 0.1249 0.1948 34398TIP3 H168299 1.293 10.219 4.213 0.1257 0.8983 -1.0267 34398TIP3 H268300 1.287 10.371 4.216 -0.4462 0.8633 2.1529 34399TIP3 OH268301 10.218 3.595 13.270 -0.1044 0.0609 0.0971 34399TIP3 H168302 10.185 3.663 13.329 0.6011 1.0595 -0.6341 34399TIP3 H268303 10.224 3.517 13.325 0.1976 0.8767 1.2568 34400TIP3 OH268304 0.913 11.579 3.739 0.5375 -0.1727 -0.3510 34400TIP3 H168305 1.003 11.609 3.729 -0.0788 1.7391 -0.4908 34400TIP3 H268306 0.918 11.511 3.807 2.0903 -0.2271 -0.4836 34401TIP3 OH268307 8.784 4.342 1.340 0.1128 0.1602 0.1865 34401TIP3 H168308 8.785 4.427 1.296 -0.2675 -0.6030 -1.3472 34401TIP3 H268309 8.835 4.284 1.283 0.8202 -0.5340 1.4770 34402TIP3 OH268310 4.053 9.400 11.058 0.4797 0.5469 0.3691 34402TIP3 H168311 3.988 9.332 11.043 -0.8394 1.8225 0.0709 34402TIP3 H268312 4.051 9.414 11.153 -0.0284 0.8934 0.3122 34403TIP3 OH268313 5.495 1.180 1.875 -0.3645 -0.5242 -0.1071 34403TIP3 H168314 5.471 1.172 1.967 -0.9740 -0.2962 -0.2366 34403TIP3 H268315 5.588 1.201 1.876 -0.0964 -1.6600 0.4107 34404TIP3 OH268316 9.096 5.113 3.009 0.3353 0.4153 -0.5843 34404TIP3 H168317 9.104 5.208 3.005 -1.5318 0.5818 -1.7390 34404TIP3 H268318 9.036 5.096 3.082 1.2274 0.0620 0.0797 34405TIP3 OH268319 4.383 9.679 2.347 -0.1829 -0.2202 0.3369 34405TIP3 H168320 4.445 9.622 2.392 -0.1731 -0.4342 0.0597 34405TIP3 H268321 4.433 9.758 2.327 0.2530 -0.7274 -0.6356 34406TIP3 OH268322 9.718 7.335 1.410 0.0238 -0.5926 0.1943 34406TIP3 H168323 9.630 7.368 1.429 -0.1298 -1.5980 1.3507 34406TIP3 H268324 9.777 7.401 1.447 -0.2758 -1.2833 1.9886 34407TIP3 OH268325 11.404 6.893 10.996 0.0926 0.6449 -0.1049 34407TIP3 H168326 11.358 6.852 11.069 0.6610 1.0609 0.5036 34407TIP3 H268327 11.496 6.868 11.008 0.3506 1.5659 -0.0788 34408TIP3 OH268328 11.920 5.947 10.435 -0.2115 -0.1669 -0.5626 34408TIP3 H168329 11.988 5.986 10.490 -1.1285 0.0921 0.4283 34408TIP3 H268330 11.950 5.960 10.345 1.5992 -1.0893 -0.1243 34409TIP3 OH268331 6.434 6.565 11.908 0.1898 0.4008 0.0538 34409TIP3 H168332 6.453 6.503 11.978 0.4515 1.6486 1.1223 34409TIP3 H268333 6.396 6.512 11.838 0.7064 -0.9969 0.8081 34410TIP3 OH268334 4.079 1.184 9.246 0.0717 0.3893 0.2760 34410TIP3 H168335 4.019 1.164 9.174 2.5600 0.2526 -1.9275 34410TIP3 H268336 4.100 1.277 9.234 -1.2070 1.0035 2.3052 34411TIP3 OH268337 3.898 2.831 10.383 -0.1979 -0.4901 0.0601 34411TIP3 H168338 3.834 2.860 10.317 0.7901 -2.1638 -1.7208 34411TIP3 H268339 3.844 2.808 10.459 -1.5239 0.0833 -0.6672 34412TIP3 OH268340 1.877 9.344 9.537 -0.3571 -0.0874 0.2632 34412TIP3 H168341 1.868 9.435 9.565 -0.2717 0.4395 -1.3003 34412TIP3 H268342 1.947 9.346 9.472 -0.1872 -1.3219 0.3853 34413TIP3 OH268343 9.945 8.762 5.515 -0.2739 0.7283 0.0505 34413TIP3 H168344 9.900 8.838 5.553 1.0135 0.4814 2.2648 34413TIP3 H268345 9.920 8.689 5.571 0.9741 0.1447 -0.1216 34414TIP3 OH268346 3.393 5.286 0.179 0.1478 -0.2605 -0.6035 34414TIP3 H168347 3.314 5.288 0.126 0.0777 0.6871 -0.4683 34414TIP3 H268348 3.391 5.200 0.222 -2.1070 0.6562 1.3713 34415TIP3 OH268349 3.929 1.433 14.024 -0.1840 0.2418 -0.3339 34415TIP3 H168350 3.839 1.455 14.045 0.0128 1.1254 -0.3700 34415TIP3 H268351 3.977 1.446 14.106 0.1194 1.0087 -0.6254 34416TIP3 OH268352 8.411 7.246 12.030 0.1221 0.2223 -0.2010 34416TIP3 H168353 8.342 7.311 12.017 -0.7959 -1.0275 -2.0884 34416TIP3 H268354 8.490 7.297 12.044 -1.0859 1.7082 1.7897 34417TIP3 OH268355 1.054 3.883 13.013 0.1702 -0.2685 0.2678 34417TIP3 H168356 0.986 3.884 13.080 1.0571 0.1755 1.1921 34417TIP3 H268357 1.115 3.952 13.040 1.2400 -0.9794 -0.2629 34418TIP3 OH268358 11.671 10.553 9.639 0.1678 -0.4137 -0.2996 34418TIP3 H168359 11.635 10.464 9.649 -0.5948 -0.1357 -0.4542 34418TIP3 H268360 11.661 10.572 9.546 -0.6927 0.2431 -0.0821 34419TIP3 OH268361 3.040 5.893 11.830 0.0388 -0.0485 -0.1624 34419TIP3 H168362 3.093 5.948 11.773 0.9373 -0.1316 0.5731 34419TIP3 H268363 3.089 5.812 11.838 -1.1139 -0.8658 -0.9675 34420TIP3 OH268364 9.641 6.018 0.954 0.0895 0.1136 0.0839 34420TIP3 H168365 9.575 5.972 0.903 1.0403 1.1489 -2.2043 34420TIP3 H268366 9.682 5.950 1.008 0.2404 -1.4100 -1.8607 34421TIP3 OH268367 9.742 7.085 1.469 -0.2698 0.3959 -0.3753 34421TIP3 H168368 9.716 7.175 1.447 -0.1516 0.6060 0.3108 34421TIP3 H268369 9.834 7.092 1.494 -0.4458 0.2175 0.3677 34422TIP3 OH268370 8.388 11.109 10.013 -0.1502 -0.0221 0.0707 34422TIP3 H168371 8.367 11.074 9.927 -0.7974 3.6885 -1.4710 34422TIP3 H268372 8.326 11.067 10.072 -3.4325 1.1572 -2.2628 34423TIP3 OH268373 10.206 11.536 13.153 0.7123 0.7963 0.5047 34423TIP3 H168374 10.163 11.483 13.086 -0.1756 0.3021 1.4472 34423TIP3 H268375 10.290 11.560 13.114 0.6198 -0.2879 -0.4065 34424TIP3 OH268376 5.655 8.959 0.580 -0.0649 -0.5851 0.2406 34424TIP3 H168377 5.717 8.994 0.644 1.9633 1.9071 -2.7732 34424TIP3 H268378 5.574 9.008 0.595 0.7707 0.8781 0.1717 34425TIP3 OH268379 12.006 8.820 9.859 0.0582 -0.5904 0.2773 34425TIP3 H168380 11.918 8.794 9.884 0.4834 -1.6008 0.7679 34425TIP3 H268381 11.994 8.872 9.780 -1.0780 0.3138 1.0033 34426TIP3 OH268382 8.659 8.833 10.636 0.1170 0.3037 1.0502 34426TIP3 H168383 8.729 8.893 10.611 -1.2038 0.8340 -1.6847 34426TIP3 H268384 8.631 8.864 10.723 2.8337 0.3759 1.9849 34427TIP3 OH268385 8.057 3.602 3.088 -0.0538 -0.1386 -0.2329 34427TIP3 H168386 8.088 3.671 3.147 -2.1878 -0.5905 1.6018 34427TIP3 H268387 8.116 3.529 3.103 0.4117 0.3026 0.1107 34428TIP3 OH268388 1.137 11.641 3.607 -0.2373 0.0441 0.1042 34428TIP3 H168389 1.151 11.734 3.625 -0.2640 0.0973 -0.1419 34428TIP3 H268390 1.165 11.630 3.516 0.9983 -0.4598 0.5322 34429TIP3 OH268391 9.051 10.620 2.558 0.5118 -0.2954 0.2647 34429TIP3 H168392 8.976 10.574 2.522 1.1639 0.1260 -1.8353 34429TIP3 H268393 9.113 10.551 2.581 -0.7569 -0.6954 2.8154 34430TIP3 OH268394 8.741 1.181 4.056 -0.1590 -0.8051 -0.0341 34430TIP3 H168395 8.695 1.155 3.976 -0.7405 0.1388 -0.0296 34430TIP3 H268396 8.810 1.241 4.026 0.7068 -1.7548 0.0191 34431TIP3 OH268397 4.379 11.402 4.026 0.6980 -0.1527 0.3093 34431TIP3 H168398 4.329 11.467 3.976 -0.6081 -0.7200 0.8307 34431TIP3 H268399 4.447 11.453 4.070 -2.1249 1.4717 3.1926 34432TIP3 OH268400 11.057 6.152 13.636 0.0617 -0.1016 0.3346 34432TIP3 H168401 11.008 6.225 13.600 -0.5444 0.0508 1.4143 34432TIP3 H268402 11.025 6.075 13.590 -0.6997 0.0862 0.5389 34433TIP3 OH268403 0.256 11.435 0.808 0.1618 -0.6289 -0.4122 34433TIP3 H168404 0.282 11.517 0.766 -0.0384 -1.3122 -1.9429 34433TIP3 H268405 0.289 11.442 0.898 0.4405 0.9723 -0.6134 34434TIP3 OH268406 10.068 0.913 10.766 -0.2772 0.1651 0.0854 34434TIP3 H168407 10.070 0.823 10.800 3.0137 0.2311 0.4165 34434TIP3 H268408 10.119 0.963 10.829 0.1556 1.7206 -1.4361 34435TIP3 OH268409 2.458 11.583 10.437 0.0971 0.0655 -0.5177 34435TIP3 H168410 2.480 11.646 10.507 -0.9562 -1.3760 1.2028 34435TIP3 H268411 2.367 11.601 10.417 -0.5079 -1.4333 0.6583 34436TIP3 OH268412 0.638 4.407 0.023 0.4388 0.3989 -0.1168 34436TIP3 H168413 0.700 4.446 0.085 1.6176 0.9268 -1.5560 34436TIP3 H268414 0.593 4.482 14.217 -2.4330 0.0126 2.0573 34437TIP3 OH268415 6.827 6.673 1.313 0.4782 -0.2334 0.1223 34437TIP3 H168416 6.805 6.606 1.248 0.1022 -1.3589 1.3810 34437TIP3 H268417 6.792 6.754 1.276 0.0323 -0.8851 -0.9441 34438TIP3 OH268418 8.877 6.628 13.652 0.1403 -0.1103 0.0327 34438TIP3 H168419 8.960 6.580 13.658 -0.6982 -1.4678 2.1291 34438TIP3 H268420 8.873 6.678 13.733 -0.8871 0.2789 -0.2536 34439TIP3 OH268421 1.060 2.714 12.645 -0.1680 -0.8792 0.5688 34439TIP3 H168422 1.059 2.680 12.556 1.1572 1.8552 -0.6129 34439TIP3 H268423 1.151 2.739 12.660 -0.3607 -1.2868 2.7360 34440TIP3 OH268424 4.383 11.303 3.410 0.7888 0.0897 -0.0798 34440TIP3 H168425 4.337 11.323 3.492 -0.9597 -0.6154 -0.8406 34440TIP3 H268426 4.462 11.257 3.438 -0.3016 -1.1083 1.2092 34441TIP3 OH268427 6.614 2.878 1.791 -0.4701 0.2042 0.4755 34441TIP3 H168428 6.610 2.961 1.838 2.1463 0.2998 0.6440 34441TIP3 H268429 6.592 2.811 1.856 0.8614 0.5216 1.2861 34442TIP3 OH268430 8.919 10.899 13.480 0.0501 0.1690 0.6699 34442TIP3 H168431 8.940 10.838 13.409 -0.2008 0.0545 0.6938 34442TIP3 H268432 8.874 10.845 13.545 -1.5695 0.7008 0.0205 34443TIP3 OH268433 6.727 2.003 9.987 0.6284 -0.5580 -0.1067 34443TIP3 H168434 6.706 1.929 10.044 2.0772 -1.5108 -0.7648 34443TIP3 H268435 6.700 1.975 9.900 0.4670 0.0111 -0.2455 34444TIP3 OH268436 3.565 0.504 2.215 0.5460 0.2077 0.6662 34444TIP3 H168437 3.649 0.458 2.211 -0.1199 -1.0881 0.9369 34444TIP3 H268438 3.544 0.505 2.309 0.6307 1.2535 0.6818 34445TIP3 OH268439 2.886 5.618 2.453 -0.3900 0.4410 0.3777 34445TIP3 H168440 2.815 5.599 2.513 -1.0882 -0.1150 -0.6036 34445TIP3 H268441 2.867 5.706 2.420 -0.9083 0.0823 -0.2802 34446TIP3 OH268442 3.181 1.095 4.881 -0.1310 0.2516 0.3748 34446TIP3 H168443 3.203 1.082 4.973 1.2694 0.1120 0.0473 34446TIP3 H268444 3.180 1.190 4.870 1.2774 0.2768 0.2182 34447TIP3 OH268445 10.776 8.925 8.943 0.0858 -0.4602 -0.6303 34447TIP3 H168446 10.688 8.930 8.906 0.4415 -0.5429 -1.5151 34447TIP3 H268447 10.770 8.974 9.025 -0.6659 -0.0380 -0.9233 34448TIP3 OH268448 6.265 0.479 2.172 0.4192 -0.0798 0.8427 34448TIP3 H168449 6.200 0.526 2.119 0.7972 0.7153 1.0715 34448TIP3 H268450 6.220 0.462 2.254 0.6372 0.8916 1.1780 34449TIP3 OH268451 2.649 11.670 3.194 0.1205 0.5496 -0.1286 34449TIP3 H168452 2.689 11.752 3.165 2.0935 -0.4757 -0.5039 34449TIP3 H268453 2.641 11.679 3.289 -4.2769 3.0285 -0.4973 34450TIP3 OH268454 2.531 4.672 2.408 0.1233 0.2936 0.2837 34450TIP3 H168455 2.469 4.616 2.454 -1.6630 0.1950 -2.0245 34450TIP3 H268456 2.571 4.616 2.342 0.2723 1.0949 -0.3347 34451TIP3 OH268457 2.445 5.224 11.012 0.0397 -0.5366 -0.3486 34451TIP3 H168458 2.404 5.152 11.059 1.4513 -1.9919 -1.2417 34451TIP3 H268459 2.372 5.276 10.979 -1.0046 -1.3332 0.6481 34452TIP3 OH268460 5.181 11.640 0.977 0.3179 0.8074 0.2637 34452TIP3 H168461 5.174 11.699 1.051 -0.6523 2.0810 -0.8015 34452TIP3 H268462 5.092 11.609 0.962 0.0960 2.1725 -1.5936 34453TIP3 OH268463 7.165 6.821 13.858 -0.3200 0.0974 0.0304 34453TIP3 H168464 7.202 6.817 13.946 0.2538 2.5191 -0.0177 34453TIP3 H268465 7.233 6.863 13.805 -0.9792 -0.5525 -1.3887 34454TIP3 OH268466 7.598 0.609 11.098 -0.3756 -0.1604 -0.7593 34454TIP3 H168467 7.505 0.629 11.107 -0.1873 1.3356 -1.7266 34454TIP3 H268468 7.603 0.514 11.106 -2.0118 -0.2852 -0.8598 34455TIP3 OH268469 3.676 6.640 9.475 -0.0027 0.1202 -0.3655 34455TIP3 H168470 3.725 6.633 9.556 -0.7157 -1.3346 -0.0282 34455TIP3 H268471 3.600 6.695 9.497 -0.6412 -0.9689 0.1881 34456TIP3 OH268472 0.103 6.058 10.028 -0.3222 0.1998 -0.2810 34456TIP3 H168473 0.047 6.054 10.105 0.0798 -1.3807 -0.0169 34456TIP3 H268474 0.192 6.062 10.064 -0.1915 1.2226 -0.6892 34457TIP3 OH268475 6.714 5.983 2.818 0.0042 0.1792 0.1150 34457TIP3 H168476 6.798 5.975 2.774 -1.1444 -2.1465 -1.9319 34457TIP3 H268477 6.683 5.893 2.827 -1.6997 0.8827 2.0117 34458TIP3 OH268478 1.165 3.991 5.736 0.1870 0.0474 -0.4409 34458TIP3 H168479 1.180 4.074 5.692 1.1683 0.2717 0.2680 34458TIP3 H268480 1.077 3.965 5.710 0.4388 0.5537 -1.8842 34459TIP3 OH268481 5.815 11.818 4.355 0.1664 -0.1497 0.0664 34459TIP3 H168482 5.737 11.868 4.380 0.4259 -0.0744 0.7472 34459TIP3 H268483 5.785 11.727 4.355 -0.0646 -0.0750 -0.2296 34460TIP3 OH268484 3.351 0.085 0.169 -0.5228 -0.4020 -0.5974 34460TIP3 H168485 3.270 0.035 0.178 0.0467 -1.1076 1.0489 34460TIP3 H268486 3.416 0.020 0.142 -0.1989 -0.1418 -0.4491 34461TIP3 OH268487 8.277 2.025 12.260 0.2007 -0.8573 -1.1246 34461TIP3 H168488 8.264 2.100 12.202 0.4676 1.8940 2.0438 34461TIP3 H268489 8.369 2.000 12.246 -0.0255 -0.9368 -2.5652 34462TIP3 OH268490 4.412 5.356 3.987 0.1368 -0.3723 -0.0428 34462TIP3 H168491 4.401 5.448 3.965 -0.9965 -0.5141 -0.1005 34462TIP3 H268492 4.459 5.357 4.071 -1.0985 0.2973 0.6608 34463TIP3 OH268493 2.293 3.897 5.096 0.2502 0.7290 -0.0031 34463TIP3 H168494 2.377 3.850 5.099 -0.9872 -1.8821 -2.1891 34463TIP3 H268495 2.306 3.964 5.030 0.0892 -1.0887 -1.9962 34464TIP3 OH268496 3.578 8.153 10.999 0.3733 0.4546 0.7798 34464TIP3 H168497 3.506 8.171 10.939 -0.1829 -3.3022 0.1018 34464TIP3 H268498 3.649 8.122 10.942 1.7875 1.9138 1.6627 34465TIP3 OH268499 8.550 4.581 3.114 -0.5230 0.3305 -0.0294 34465TIP3 H168500 8.500 4.657 3.144 -0.2483 1.5919 -2.5056 34465TIP3 H268501 8.593 4.610 3.033 3.2148 -1.0662 1.2207 34466TIP3 OH268502 3.153 9.567 12.731 -0.6722 0.7722 -0.1371 34466TIP3 H168503 3.144 9.501 12.662 0.8577 -1.6391 1.8090 34466TIP3 H268504 3.187 9.644 12.685 1.6739 -1.1584 -1.9900 34467TIP3 OH268505 1.910 6.135 13.645 0.0146 0.2536 -0.2892 34467TIP3 H168506 1.972 6.206 13.626 -0.0128 0.1990 -0.5835 34467TIP3 H268507 1.853 6.132 13.569 -2.1789 2.2005 1.1466 34468TIP3 OH268508 9.713 9.534 2.324 -0.5207 0.4156 0.3656 34468TIP3 H168509 9.725 9.514 2.231 0.5019 -2.8294 1.0580 34468TIP3 H268510 9.618 9.532 2.337 -0.6122 -0.9761 -0.3169 34469TIP3 OH268511 9.951 2.805 12.006 -0.2690 -0.4706 -0.3923 34469TIP3 H168512 10.037 2.803 12.047 -0.0048 3.3007 -0.3664 34469TIP3 H268513 9.965 2.767 11.919 1.2667 -0.4827 -0.1684 34470TIP3 OH268514 10.119 3.984 3.895 -0.9992 0.0109 -0.5192 34470TIP3 H168515 10.134 3.990 3.801 -0.9483 -0.8658 -0.5814 34470TIP3 H268516 10.149 4.068 3.930 2.6536 -0.9992 -0.8086 34471TIP3 OH268517 11.546 9.356 3.634 0.6295 0.4480 -0.2973 34471TIP3 H168518 11.488 9.298 3.683 2.0078 -0.8637 -0.1773 34471TIP3 H268519 11.603 9.298 3.584 2.3468 1.6840 0.1518 34472TIP3 OH268520 8.437 0.156 10.718 0.0585 0.0701 0.4198 34472TIP3 H168521 8.396 0.234 10.682 -2.2549 -0.3392 1.9561 34472TIP3 H268522 8.505 0.189 10.777 0.2204 0.8407 -0.1799 34473TIP3 OH268523 10.781 9.739 1.676 -0.0096 0.4390 0.1514 34473TIP3 H168524 10.734 9.673 1.624 -0.0638 -0.6896 1.5538 34473TIP3 H268525 10.865 9.698 1.697 0.0653 0.9105 0.8286 34474TIP3 OH268526 2.270 2.271 5.441 0.0588 -0.4078 0.3017 34474TIP3 H168527 2.328 2.293 5.514 -0.6966 0.4100 0.6758 34474TIP3 H268528 2.294 2.182 5.417 1.5735 -0.0309 0.3443 34475TIP3 OH268529 11.829 1.285 2.367 0.3074 0.0976 -0.0042 34475TIP3 H168530 11.849 1.262 2.458 -0.8710 0.3291 0.3271 34475TIP3 H268531 11.867 1.213 2.315 -0.0943 -0.6806 0.7568 34476TIP3 OH268532 5.786 11.607 4.614 0.5837 -0.0238 0.6918 34476TIP3 H168533 5.733 11.686 4.598 0.4564 -0.3542 -0.6872 34476TIP3 H268534 5.722 11.536 4.611 0.9315 -0.3190 0.1924 34477TIP3 OH268535 11.060 5.413 5.678 -0.2222 -0.5732 -0.5341 34477TIP3 H168536 11.013 5.354 5.620 -0.3188 1.5847 -2.7848 34477TIP3 H268537 10.992 5.466 5.719 0.0368 1.0733 -2.1251 34478TIP3 OH268538 6.081 3.768 4.409 -0.1152 -0.0233 0.0266 34478TIP3 H168539 6.068 3.720 4.491 1.0643 0.3724 0.4723 34478TIP3 H268540 6.137 3.842 4.433 0.7393 -0.2241 -1.2332 34479TIP3 OH268541 2.326 2.620 3.727 -0.2986 0.1948 0.3772 34479TIP3 H168542 2.367 2.676 3.661 -0.8928 -0.5902 -0.6981 34479TIP3 H268543 2.248 2.586 3.683 -1.4356 0.6678 1.9359 34480TIP3 OH268544 6.745 11.511 12.271 -1.0146 -0.1079 -0.0036 34480TIP3 H168545 6.832 11.492 12.235 -0.5525 0.5128 0.7638 34480TIP3 H268546 6.715 11.588 12.224 -0.7897 0.1736 0.3114 34481TIP3 OH268547 11.441 10.728 13.418 -0.2623 0.0693 -0.6409 34481TIP3 H168548 11.461 10.746 13.327 -1.0357 0.9403 -0.6486 34481TIP3 H268549 11.353 10.690 13.416 -0.1290 -0.2710 -0.2851 34482TIP3 OH268550 10.504 2.974 13.419 0.8120 0.3462 0.4094 34482TIP3 H168551 10.530 3.057 13.458 -0.5164 1.3258 -0.6897 34482TIP3 H268552 10.549 2.971 13.335 0.3741 0.2717 0.1700 34483TIP3 OH268553 11.833 8.613 9.076 -0.2272 -0.4294 -0.0291 34483TIP3 H168554 11.838 8.701 9.113 0.5953 -0.8175 0.8073 34483TIP3 H268555 11.840 8.627 8.981 0.6364 0.3471 0.1341 34484TIP3 OH268556 7.810 9.129 4.191 -0.1527 -0.6431 -0.4119 34484TIP3 H168557 7.861 9.068 4.244 -1.7896 -1.2009 0.5835 34484TIP3 H268558 7.830 9.215 4.229 0.7393 -0.7434 -0.6331 34485TIP3 OH268559 6.885 11.825 3.823 -0.0769 -0.3179 -0.1583 34485TIP3 H168560 6.837 11.780 3.753 -2.9865 -0.2942 1.6540 34485TIP3 H268561 6.836 11.906 3.837 2.2222 1.1647 -0.0469 34486TIP3 OH268562 12.011 9.079 9.481 0.7850 0.0650 0.0761 34486TIP3 H168563 11.917 9.069 9.471 0.8033 -1.0118 0.7996 34486TIP3 H268564 12.048 9.050 9.397 0.5825 -2.0367 0.6474 34487TIP3 OH268565 2.012 4.800 3.245 -0.1758 0.3479 -0.1961 34487TIP3 H168566 2.031 4.861 3.174 0.4006 0.5899 0.1633 34487TIP3 H268567 2.072 4.825 3.315 -0.8072 0.1829 0.4198 34488TIP3 OH268568 2.396 4.240 12.777 -0.3805 -0.0220 -0.1606 34488TIP3 H168569 2.451 4.174 12.734 -0.7461 -0.4803 0.0711 34488TIP3 H268570 2.337 4.270 12.708 -1.1172 -0.9189 0.0706 34489TIP3 OH268571 12.136 0.169 9.757 0.5561 -0.3051 -0.6923 34489TIP3 H168572 12.126 0.084 9.800 -1.9575 -0.3074 -1.1476 34489TIP3 H268573 12.087 0.161 9.676 -1.0360 1.9982 -0.0523 34490TIP3 OH268574 0.833 6.681 12.048 -0.0347 -0.6202 0.9392 34490TIP3 H168575 0.744 6.700 12.080 -0.6352 -1.4352 -0.1821 34490TIP3 H268576 0.843 6.587 12.061 1.1154 -0.3617 2.0822 34491TIP3 OH268577 1.986 5.759 13.319 -0.1199 -0.4865 -0.5443 34491TIP3 H168578 1.926 5.819 13.274 2.0148 0.9849 -1.6045 34491TIP3 H268579 1.991 5.794 13.408 0.5650 0.5107 -0.9610 34492TIP3 OH268580 6.292 6.523 13.796 -0.1827 0.2699 -0.1766 34492TIP3 H168581 6.342 6.530 13.876 -0.5318 -0.3722 0.1018 34492TIP3 H268582 6.355 6.494 13.730 -0.2924 -1.1518 0.3043 34493TIP3 OH268583 12.070 11.675 4.463 0.1692 0.3775 -0.0003 34493TIP3 H168584 12.127 11.603 4.439 -1.5220 -0.7427 -0.8347 34493TIP3 H268585 12.126 11.735 4.513 2.2937 -0.1349 -1.6581 34494TIP3 OH268586 12.156 11.454 0.109 -0.2204 -0.2616 -0.4033 34494TIP3 H168587 12.083 11.472 0.049 0.7515 -0.5458 -1.7151 34494TIP3 H268588 12.194 11.372 0.076 0.3990 -0.3716 0.5522 34495TIP3 OH268589 11.194 12.128 11.624 0.1201 0.9852 0.0133 34495TIP3 H168590 11.115 12.166 11.584 -0.5220 0.9136 1.1673 34495TIP3 H268591 11.208 12.181 11.702 0.7093 0.4285 0.2890 34496TIP3 OH268592 7.529 1.934 2.228 0.6694 0.3597 0.4561 34496TIP3 H168593 7.552 1.846 2.257 0.5606 -0.3583 -1.4918 34496TIP3 H268594 7.434 1.931 2.214 0.8107 0.4460 -0.6072 34497TIP3 OH268595 2.705 8.578 13.331 -0.3347 -0.4548 -0.2792 34497TIP3 H168596 2.687 8.672 13.319 1.6838 -0.2028 -1.8913 34497TIP3 H268597 2.619 8.537 13.334 -1.2565 1.3681 -0.2916 34498TIP3 OH268598 1.763 8.348 13.538 0.0070 0.6500 0.6077 34498TIP3 H168599 1.761 8.272 13.595 -0.1616 0.5910 0.5243 34498TIP3 H268600 1.671 8.371 13.526 0.1024 2.0146 2.1763 34499TIP3 OH268601 11.388 0.826 2.775 0.0844 -0.3561 0.8169 34499TIP3 H168602 11.316 0.792 2.722 1.5163 -3.5877 0.7580 34499TIP3 H268603 11.467 0.805 2.725 1.2134 1.5225 1.6935 34500TIP3 OH268604 9.270 8.513 3.384 0.1865 -0.4922 0.3321 34500TIP3 H168605 9.297 8.582 3.324 1.1807 -1.2296 -0.0996 34500TIP3 H268606 9.184 8.485 3.353 -0.2386 0.5611 0.5352 34501TIP3 OH268607 6.554 0.586 5.339 0.4339 0.1034 -0.2284 34501TIP3 H168608 6.638 0.542 5.325 -1.0060 -3.1395 0.3048 34501TIP3 H268609 6.540 0.581 5.433 -0.5713 0.1359 -0.3655 34502TIP3 OH268610 10.979 2.243 4.569 0.3559 -0.6441 -0.1756 34502TIP3 H168611 11.073 2.228 4.571 0.1695 -1.8740 0.2389 34502TIP3 H268612 10.949 2.222 4.657 0.0432 2.4615 0.5722 34503TIP3 OH268613 9.668 6.397 3.552 -0.2199 0.1499 0.5744 34503TIP3 H168614 9.599 6.381 3.616 -1.0111 1.0022 -0.0419 34503TIP3 H268615 9.647 6.339 3.479 0.2809 -0.3060 0.7870 34504TIP3 OH268616 12.072 11.540 11.094 -0.3010 -0.2433 0.3867 34504TIP3 H168617 12.069 11.478 11.022 1.9510 0.9657 -0.8528 34504TIP3 H268618 12.056 11.487 11.172 0.8691 -2.2698 -0.6742 34505TIP3 OH268619 6.282 0.233 3.554 -0.4033 0.0836 -0.8116 34505TIP3 H168620 6.188 0.215 3.565 -0.1996 -0.4731 0.2506 34505TIP3 H268621 6.288 0.328 3.554 -0.8617 0.1417 0.4593 34506TIP3 OH268622 8.009 3.012 13.718 0.0253 -0.1994 0.2052 34506TIP3 H168623 8.081 2.948 13.715 -0.9497 -1.4070 -3.9962 34506TIP3 H268624 8.041 3.086 13.667 -1.5285 -0.6735 -1.5548 34507TIP3 OH268625 8.022 0.197 3.959 -0.4479 0.4851 0.2344 34507TIP3 H168626 7.979 0.212 4.044 -1.8249 1.8777 -0.6590 34507TIP3 H268627 8.044 0.104 3.960 1.0538 0.7386 2.7578 34508TIP3 OH268628 8.393 0.976 5.295 -0.1893 -0.0333 0.2977 34508TIP3 H168629 8.397 1.068 5.271 -0.5664 0.0769 0.6555 34508TIP3 H268630 8.327 0.938 5.237 -2.3310 0.5732 2.1918 34509TIP3 OH268631 2.064 2.851 10.759 -0.4394 -0.4424 -0.3892 34509TIP3 H168632 1.990 2.799 10.792 -0.2851 -0.5769 -0.2510 34509TIP3 H268633 2.140 2.793 10.769 0.0346 0.4213 1.4228 34510TIP3 OH268634 3.784 3.064 3.181 -0.5593 0.3486 0.5346 34510TIP3 H168635 3.874 3.084 3.156 -1.0158 0.0913 -1.5036 34510TIP3 H268636 3.788 2.973 3.211 -0.0929 0.4200 0.6991 34511TIP3 OH268637 10.895 7.886 4.525 -0.8485 0.2885 0.1957 34511TIP3 H168638 10.973 7.938 4.506 -0.3920 -0.3675 0.2391 34511TIP3 H268639 10.843 7.892 4.444 -0.3799 0.0839 -0.1286 34512TIP3 OH268640 11.188 3.252 1.269 -0.1074 0.4467 -0.3212 34512TIP3 H168641 11.149 3.175 1.312 1.8661 0.0980 0.9551 34512TIP3 H268642 11.282 3.237 1.274 0.2842 2.2491 -1.4490 34513TIP3 OH268643 9.050 11.076 2.336 0.0422 0.0336 0.2718 34513TIP3 H168644 8.956 11.090 2.330 -0.3449 -1.2813 2.3873 34513TIP3 H268645 9.063 11.029 2.418 2.6999 1.3722 0.7541 34514TIP3 OH268646 6.529 1.331 1.435 0.4002 0.0545 0.4084 34514TIP3 H168647 6.622 1.357 1.435 0.3439 0.2691 0.8230 34514TIP3 H268648 6.490 1.384 1.365 0.1294 1.7211 1.7486 34515TIP3 OH268649 11.389 9.828 11.078 0.4543 0.1025 0.4826 34515TIP3 H168650 11.358 9.785 11.158 1.3573 0.6640 1.1629 34515TIP3 H268651 11.331 9.904 11.068 -1.7105 -1.6279 -1.2072 34516TIP3 OH268652 2.658 11.881 4.126 -0.6511 0.1112 0.3480 34516TIP3 H168653 2.565 11.897 4.140 -0.6198 -0.8242 1.9101 34516TIP3 H268654 2.661 11.804 4.069 -0.8176 0.6198 -0.3593 34517TIP3 OH268655 11.351 8.019 8.833 -0.3006 -0.4364 0.5668 34517TIP3 H168656 11.413 7.963 8.787 0.3616 -0.7855 1.8336 34517TIP3 H268657 11.402 8.096 8.858 -1.4008 1.2402 -1.9200 34518TIP3 OH268658 0.797 9.299 10.096 -0.7553 -0.1781 -0.6563 34518TIP3 H168659 0.706 9.281 10.071 -1.4962 -0.7613 2.0607 34518TIP3 H268660 0.822 9.223 10.149 0.3388 1.2255 0.9350 34519TIP3 OH268661 1.991 3.808 9.234 0.1237 0.1348 -0.6323 34519TIP3 H168662 2.042 3.783 9.157 -0.9816 0.1971 -1.4242 34519TIP3 H268663 1.900 3.798 9.206 -0.3037 0.1733 0.6766 34520TIP3 OH268664 8.382 8.006 10.528 -0.3262 0.1145 -0.1183 34520TIP3 H168665 8.397 8.100 10.539 0.4222 0.1214 -1.0928 34520TIP3 H268666 8.290 7.999 10.505 -0.0299 0.7773 -1.6326 34521TIP3 OH268667 4.868 5.357 12.169 0.0904 -0.3867 -0.1346 34521TIP3 H168668 4.851 5.322 12.256 -0.5068 1.0196 0.3313 34521TIP3 H268669 4.956 5.396 12.176 0.5348 -1.2861 -0.5084 34522TIP3 OH268670 9.555 4.410 0.349 -0.2034 -0.0525 -0.4553 34522TIP3 H168671 9.472 4.375 0.318 -1.2744 0.1521 1.9968 34522TIP3 H268672 9.564 4.377 0.438 2.1401 0.3230 -0.4831 34523TIP3 OH268673 2.114 0.580 12.301 -0.1398 -0.5169 0.2615 34523TIP3 H168674 2.185 0.545 12.245 0.3953 -0.0214 0.6200 34523TIP3 H268675 2.055 0.506 12.313 0.0149 -0.7835 -0.5221 34524TIP3 OH268676 8.744 9.377 11.280 -0.0048 0.6355 0.5699 34524TIP3 H168677 8.800 9.392 11.203 1.0488 0.4450 1.2733 34524TIP3 H268678 8.773 9.443 11.343 -1.6539 1.5580 0.4140 34525TIP3 OH268679 6.993 2.754 11.216 -0.7403 0.2186 0.5455 34525TIP3 H168680 6.988 2.700 11.137 0.3517 -1.1130 1.3357 34525TIP3 H268681 6.922 2.817 11.206 0.3558 1.1971 -2.2723 34526TIP3 OH268682 3.836 9.034 4.446 -0.2902 -0.0041 0.0459 34526TIP3 H168683 3.897 8.990 4.388 -1.7490 -0.6402 -1.0779 34526TIP3 H268684 3.844 9.127 4.424 -0.4223 -0.1855 -0.7881 34527TIP3 OH268685 4.166 10.136 13.318 -0.0367 -0.0324 -0.2294 34527TIP3 H168686 4.102 10.207 13.324 0.4837 0.4352 -0.1408 34527TIP3 H268687 4.186 10.129 13.225 -0.6502 -0.5719 -0.3225 34528TIP3 OH268688 2.164 9.325 0.863 0.1498 0.2446 0.2852 34528TIP3 H168689 2.073 9.353 0.876 -0.3859 -1.1575 -0.2829 34528TIP3 H268690 2.162 9.230 0.874 1.5820 0.2072 0.3957 34529TIP3 OH268691 6.685 12.019 10.103 0.1123 -0.7349 0.8446 34529TIP3 H168692 6.708 12.064 10.184 -0.4463 -0.1931 0.7124 34529TIP3 H268693 6.735 12.066 10.035 0.4279 -1.0630 0.8433 34530TIP3 OH268694 3.241 10.973 11.613 -0.0923 0.5673 0.0451 34530TIP3 H168695 3.162 10.974 11.668 -0.8431 2.3815 -0.9661 34530TIP3 H268696 3.253 11.064 11.588 0.2417 -0.1534 -2.7430 34531TIP3 OH268697 11.477 7.677 2.129 0.2984 -0.4276 0.1631 34531TIP3 H168698 11.456 7.735 2.055 0.7263 -1.7644 -1.0621 34531TIP3 H268699 11.392 7.644 2.159 0.2045 -1.2331 -0.9151 34532TIP3 OH268700 7.997 0.255 2.391 0.0444 0.4603 -0.0728 34532TIP3 H168701 7.950 0.190 2.339 0.9392 -0.1718 -0.1091 34532TIP3 H268702 8.086 0.221 2.396 0.2429 1.1061 0.8903 34533TIP3 OH268703 8.239 9.299 9.831 0.0442 0.0400 -0.7013 34533TIP3 H168704 8.149 9.331 9.830 -0.1593 -0.1797 2.2955 34533TIP3 H268705 8.230 9.204 9.825 -0.4203 -0.4339 3.9198 34534TIP3 OH268706 4.330 5.245 3.447 -0.4448 -0.1910 0.0160 34534TIP3 H168707 4.235 5.259 3.457 -0.5317 -0.7707 0.0453 34534TIP3 H268708 4.342 5.151 3.462 -0.1196 -0.4874 -1.8504 34535TIP3 OH268709 9.123 3.127 2.091 -0.3764 -0.4155 0.4092 34535TIP3 H168710 9.152 3.067 2.160 1.6246 0.4915 0.4057 34535TIP3 H268711 9.157 3.089 2.010 0.5967 0.5192 0.3664 34536TIP3 OH268712 4.876 7.885 4.013 -0.3613 -0.1729 0.0945 34536TIP3 H168713 4.824 7.809 4.038 1.1592 -1.3750 -0.2039 34536TIP3 H268714 4.867 7.946 4.086 0.1310 -1.5802 1.3932 34537TIP3 OH268715 9.959 12.028 12.249 0.5147 0.0751 0.1163 34537TIP3 H168716 9.914 12.097 12.298 1.0650 0.5465 -0.0228 34537TIP3 H268717 9.892 11.994 12.189 0.3730 0.8625 -0.1910 34538TIP3 OH268718 5.721 2.878 10.511 0.0944 0.3263 0.7196 34538TIP3 H168719 5.680 2.951 10.557 -1.3669 -0.3580 0.5670 34538TIP3 H268720 5.781 2.840 10.576 -0.5316 0.5323 1.4395 34539TIP3 OH268721 10.475 8.968 8.902 0.0744 0.6372 -0.3077 34539TIP3 H168722 10.410 8.925 8.847 -0.3166 0.8649 -0.0361 34539TIP3 H268723 10.439 8.963 8.991 1.2737 -0.8140 0.1307 34540TIP3 OH268724 7.328 10.216 3.652 0.0024 -0.8813 0.2626 34540TIP3 H168725 7.250 10.244 3.604 -0.6168 -1.4049 0.9405 34540TIP3 H268726 7.375 10.298 3.668 -1.5028 -0.2328 1.7193 34541TIP3 OH268727 0.135 0.860 1.653 0.4234 0.0894 0.2617 34541TIP3 H168728 0.097 0.772 1.646 0.3739 0.0422 1.1117 34541TIP3 H268729 0.076 0.915 1.602 0.3274 -0.3256 -0.0854 34542TIP3 OH268730 12.163 2.422 10.950 0.0785 0.0295 -0.0327 34542TIP3 H168731 12.237 2.480 10.971 0.3779 -0.6203 0.7374 34542TIP3 H268732 12.124 2.462 10.872 0.7315 0.8507 0.0383 34543TIP3 OH268733 5.990 1.324 10.577 0.0730 0.1046 -0.0208 34543TIP3 H168734 6.074 1.369 10.570 -0.5340 1.1997 -0.7470 34543TIP3 H268735 5.946 1.366 10.651 0.9753 -1.9551 1.7956 34544TIP3 OH268736 10.069 0.435 9.960 0.7015 -0.2914 0.0539 34544TIP3 H168737 10.054 0.511 9.903 2.0378 -0.6815 -0.8534 34544TIP3 H268738 10.160 0.442 9.987 0.5532 -1.0395 0.7827 34545TIP3 OH268739 10.553 3.402 13.685 0.3500 0.0815 0.6550 34545TIP3 H168740 10.477 3.432 13.735 0.6546 0.3670 0.9473 34545TIP3 H268741 10.605 3.353 13.749 0.5280 0.0837 0.5116 34546TIP3 OH268742 0.988 0.174 11.428 0.5709 -0.1349 0.0120 34546TIP3 H168743 1.008 0.266 11.410 1.8702 -0.3901 0.0480 34546TIP3 H268744 1.048 0.150 11.498 -1.3393 -0.3986 1.6478 34547TIP3 OH268745 4.048 3.334 10.031 0.6954 -0.5461 -0.1079 34547TIP3 H168746 4.097 3.330 9.949 0.9401 -0.6902 0.0446 34547TIP3 H268747 4.106 3.295 10.096 0.6561 -0.0891 0.2090 34548TIP3 OH268748 10.561 8.886 13.247 0.1280 0.0251 -0.5542 34548TIP3 H168749 10.478 8.874 13.201 -0.2987 2.6940 -0.6049 34548TIP3 H268750 10.615 8.936 13.186 1.1700 -0.1953 0.1558 34549TIP3 OH268751 6.634 5.491 1.827 -0.0885 -0.4529 0.1489 34549TIP3 H168752 6.602 5.403 1.809 0.6893 -1.1105 1.7659 34549TIP3 H268753 6.621 5.502 1.922 -1.4914 1.7364 -0.2079 34550TIP3 OH268754 11.165 6.888 12.347 -0.0917 -0.3151 0.2184 34550TIP3 H168755 11.084 6.865 12.300 -0.6710 0.0283 1.0175 34550TIP3 H268756 11.222 6.812 12.335 -0.7546 -0.8096 0.1384 34551TIP3 OH268757 10.684 0.621 11.112 -0.1798 0.3601 0.6898 34551TIP3 H168758 10.623 0.675 11.162 -0.0568 0.3561 0.8458 34551TIP3 H268759 10.686 0.660 11.026 -1.9584 -0.7947 0.0456 34552TIP3 OH268760 1.753 3.152 12.960 0.5432 0.1010 0.7501 34552TIP3 H168761 1.819 3.208 12.918 1.2774 0.2081 1.9850 34552TIP3 H268762 1.710 3.107 12.887 0.4606 1.6807 -0.2380 34553TIP3 OH268763 11.114 7.330 12.166 0.2022 -0.3030 -0.4192 34553TIP3 H168764 11.189 7.349 12.221 -0.7447 0.9997 0.4849 34553TIP3 H268765 11.139 7.251 12.117 1.9580 -0.1448 0.1641 34554TIP3 OH268766 11.621 2.022 0.900 0.0816 0.3820 -0.1433 34554TIP3 H168767 11.708 2.041 0.865 -0.7635 2.0070 -1.5355 34554TIP3 H268768 11.562 2.075 0.847 -1.7763 -0.6503 0.7791 34555TIP3 OH268769 0.192 6.274 11.707 0.4186 -0.0654 -0.2553 34555TIP3 H168770 0.138 6.268 11.628 -0.1471 2.2112 -0.1057 34555TIP3 H268771 0.135 6.315 11.772 2.2684 2.4947 -0.1027 34556TIP3 OH268772 11.835 2.170 1.237 -0.4772 -0.1452 -0.4629 34556TIP3 H168773 11.817 2.169 1.331 -0.7903 -0.0518 -0.5192 34556TIP3 H268774 11.853 2.262 1.217 0.5462 -0.3035 -0.3240 34557TIP3 OH268775 2.458 1.320 14.085 0.4939 -0.0919 0.5489 34557TIP3 H168776 2.411 1.278 14.157 0.3732 1.6287 1.5193 34557TIP3 H268777 2.543 1.343 14.122 0.6405 0.3126 -0.0320 34558TIP3 OH268778 11.083 5.512 4.453 0.0032 0.1813 -0.0504 34558TIP3 H168779 11.002 5.529 4.405 0.0597 1.0185 0.1356 34558TIP3 H268780 11.143 5.479 4.387 -0.1220 0.6996 -0.4347 34559TIP3 OH268781 10.138 3.546 1.857 0.2491 -0.0770 -0.4371 34559TIP3 H168782 10.115 3.602 1.932 -0.7859 0.5822 -1.2191 34559TIP3 H268783 10.057 3.501 1.836 0.8878 -1.3154 -0.3103 34560TIP3 OH268784 6.806 2.695 9.736 0.1146 -0.7625 -0.4546 34560TIP3 H168785 6.772 2.641 9.807 -0.7939 1.1649 0.6509 34560TIP3 H268786 6.778 2.784 9.758 0.9215 0.0742 -2.5749 34561TIP3 OH268787 8.811 8.477 3.049 -0.1516 0.3790 0.4121 34561TIP3 H168788 8.754 8.553 3.039 0.4965 0.6574 -1.6619 34561TIP3 H268789 8.761 8.416 3.104 -0.9548 2.0129 1.5589 34562TIP3 OH268790 0.040 2.217 3.823 0.5342 0.6330 0.0559 34562TIP3 H168791 0.011 2.128 3.840 1.7580 0.4699 1.6279 34562TIP3 H268792 0.128 2.207 3.786 0.8705 1.1626 0.6765 34563TIP3 OH268793 9.652 7.339 8.974 0.3435 -0.1481 -0.4562 34563TIP3 H168794 9.598 7.418 8.978 -1.9897 -1.6696 -0.2660 34563TIP3 H268795 9.673 7.328 8.882 1.0433 0.8784 -0.4398 34564TIP3 OH268796 2.062 4.732 13.130 -0.2726 -0.1961 -0.2795 34564TIP3 H168797 2.025 4.765 13.048 -1.0714 -0.8245 -0.1792 34564TIP3 H268798 2.092 4.811 13.176 -0.4831 0.2241 -0.8476 34565TIP3 OH268799 9.474 9.326 5.660 0.5998 0.2048 0.1433 34565TIP3 H168800 9.425 9.308 5.740 -0.0819 0.4929 -0.1963 34565TIP3 H268801 9.451 9.416 5.638 2.2112 0.7567 0.6074 34566TIP3 OH268802 9.921 11.571 1.712 -0.2079 -0.8936 -0.2427 34566TIP3 H168803 10.012 11.548 1.693 0.1771 -0.6441 1.2015 34566TIP3 H268804 9.872 11.489 1.701 0.3625 -1.2724 0.0568 34567TIP3 OH268805 4.086 2.854 12.672 -0.0205 -0.1190 0.4024 34567TIP3 H168806 4.092 2.947 12.649 0.8812 -0.5280 -1.1979 34567TIP3 H268807 4.004 2.825 12.632 0.6633 -0.4201 -0.8517 34568TIP3 OH268808 6.066 1.181 9.875 0.1089 -0.0228 -0.1502 34568TIP3 H168809 6.153 1.212 9.850 0.1550 0.1671 0.2421 34568TIP3 H268810 6.067 1.179 9.971 -0.0450 -0.8084 -0.1533 34569TIP3 OH268811 3.407 8.792 4.890 0.1518 0.2261 0.1104 34569TIP3 H168812 3.405 8.732 4.815 1.1928 0.6050 -0.2419 34569TIP3 H268813 3.447 8.740 4.960 -0.2936 0.0566 0.2459 34570TIP3 OH268814 11.037 6.712 4.826 -0.0461 -0.1598 -0.2910 34570TIP3 H168815 11.049 6.685 4.917 0.4916 0.2161 -0.2522 34570TIP3 H268816 11.099 6.783 4.812 -0.2773 -0.0619 -0.8906 34571TIP3 OH268817 4.519 2.838 14.088 0.1024 0.4423 -0.2861 34571TIP3 H168818 4.550 2.859 14.000 2.0150 -0.4409 0.1431 34571TIP3 H268819 4.473 2.754 14.078 0.6100 0.1752 -0.3863 34572TIP3 OH268820 2.587 1.190 13.745 -0.2572 0.6011 -0.1421 34572TIP3 H168821 2.492 1.187 13.736 -0.2416 1.2323 -0.5970 34572TIP3 H268822 2.607 1.283 13.751 0.5592 0.6467 -2.6526 34573TIP3 OH268823 9.581 4.054 10.614 -0.3483 0.0600 -0.4630 34573TIP3 H168824 9.546 3.974 10.654 -1.6502 -1.6531 -4.5121 34573TIP3 H268825 9.675 4.038 10.606 -0.4882 -0.7686 -0.5664 34574TIP3 OH268826 10.333 2.917 4.164 0.1407 0.0349 0.0365 34574TIP3 H168827 10.293 2.890 4.247 -0.5902 -2.2103 -0.9621 34574TIP3 H268828 10.418 2.953 4.189 1.0270 -2.8347 1.6616 34575TIP3 OH268829 0.533 2.892 10.024 -0.4911 -0.5162 0.2144 34575TIP3 H168830 0.599 2.917 10.089 1.1931 -2.0569 -0.8196 34575TIP3 H268831 0.552 2.947 9.948 -1.4098 0.1052 0.4130 34576TIP3 OH268832 7.359 4.927 2.828 -0.4281 0.3568 0.3759 34576TIP3 H168833 7.446 4.967 2.827 -1.0758 1.8228 0.2303 34576TIP3 H268834 7.374 4.836 2.852 0.7835 1.4829 4.7034 34577TIP3 OH268835 11.344 1.159 1.912 -0.3165 -0.8158 -0.4191 34577TIP3 H168836 11.381 1.074 1.934 1.3709 -0.1452 -0.4767 34577TIP3 H268837 11.372 1.176 1.822 1.7250 0.9275 0.4603 34578TIP3 OH268838 0.399 10.466 11.243 -0.3261 0.6695 -0.1311 34578TIP3 H168839 0.461 10.536 11.262 1.1601 -1.1985 2.5760 34578TIP3 H268840 0.401 10.457 11.148 1.2251 2.6859 -0.3485 34579TIP3 OH268841 0.970 10.304 3.129 -0.4502 -0.4073 0.3700 34579TIP3 H168842 0.911 10.236 3.161 -0.8567 -0.4131 -0.3563 34579TIP3 H268843 0.973 10.369 3.199 -1.5591 -0.2717 0.3075 34580TIP3 OH268844 10.906 0.335 9.546 0.5485 -0.2793 0.0927 34580TIP3 H168845 10.951 0.332 9.462 0.2473 -2.0186 -0.0401 34580TIP3 H268846 10.974 0.360 9.609 0.6342 1.6496 -0.7193 34581TIP3 OH268847 4.536 10.715 0.036 0.0435 0.4543 0.5551 34581TIP3 H168848 4.581 10.721 14.185 -1.2142 -2.7125 -0.4965 34581TIP3 H268849 4.597 10.755 0.098 1.4618 1.9655 -1.6668 34582TIP3 OH268850 1.147 2.236 5.235 -0.6438 -0.1502 -0.2032 34582TIP3 H168851 1.166 2.298 5.164 -1.3137 1.5586 1.0545 34582TIP3 H268852 1.057 2.257 5.261 -0.0794 -0.0613 1.8112 34583TIP3 OH268853 5.403 7.940 13.377 -0.1726 0.3773 -0.2309 34583TIP3 H168854 5.364 7.937 13.290 0.3401 1.6100 -0.5140 34583TIP3 H268855 5.404 8.032 13.401 0.8880 0.1945 0.5310 34584TIP3 OH268856 11.043 8.655 3.129 0.8711 -0.4292 0.3554 34584TIP3 H168857 11.001 8.708 3.197 0.3369 2.3476 -1.9652 34584TIP3 H268858 11.033 8.565 3.160 -2.1450 0.4449 2.4161 34585TIP3 OH268859 0.664 5.564 12.240 -0.1666 -0.1389 0.2881 34585TIP3 H168860 0.570 5.570 12.257 -0.0003 0.9953 0.9064 34585TIP3 H268861 0.696 5.653 12.248 0.8307 -0.3653 -0.8253 34586TIP3 OH268862 4.228 9.816 2.051 -0.4724 0.2453 0.0844 34586TIP3 H168863 4.322 9.821 2.033 -0.3982 -0.9416 0.0169 34586TIP3 H268864 4.222 9.811 2.147 -0.3394 -1.2409 0.0412 34587TIP3 OH268865 4.763 6.203 3.668 0.0821 -0.2126 0.2339 34587TIP3 H168866 4.773 6.230 3.577 -0.1107 0.6941 0.4761 34587TIP3 H268867 4.748 6.108 3.663 -0.7157 -0.0476 -0.7187 34588TIP3 OH268868 9.454 3.299 14.000 0.4779 0.3531 -0.6864 34588TIP3 H168869 9.366 3.300 13.961 0.2306 1.6475 -0.1364 34588TIP3 H268870 9.447 3.354 14.078 1.9506 1.1138 -1.0458 34589TIP3 OH268871 9.372 1.470 14.023 0.9250 -0.4467 -0.0839 34589TIP3 H168872 9.315 1.446 13.951 0.1592 -0.5939 0.5527 34589TIP3 H268873 9.408 1.387 14.054 1.5761 -0.3426 -0.5554 34590TIP3 OH268874 5.877 5.725 9.577 0.2633 0.0136 -0.0248 34590TIP3 H168875 5.945 5.761 9.633 0.6861 -1.4139 0.3935 34590TIP3 H268876 5.909 5.739 9.488 0.0853 1.2998 0.0939 34591TIP3 OH268877 7.465 9.200 2.171 -0.0739 -0.2598 0.2024 34591TIP3 H168878 7.477 9.295 2.161 0.8848 -0.3692 0.2656 34591TIP3 H268879 7.539 9.161 2.124 -0.5621 -0.9877 0.0179 34592TIP3 OH268880 8.015 12.089 10.498 -0.1520 0.0939 -0.0250 34592TIP3 H168881 8.072 12.164 10.481 0.7040 -0.3408 0.8444 34592TIP3 H268882 8.069 12.012 10.476 0.7687 -0.4833 3.5777 34593TIP3 OH268883 0.109 7.699 0.517 0.7799 0.0253 -0.1925 34593TIP3 H168884 0.133 7.623 0.571 2.1425 1.1008 0.8043 34593TIP3 H268885 0.162 7.690 0.438 0.5342 -0.3213 -0.3237 34594TIP3 OH268886 9.781 10.098 13.730 -0.1918 -0.0187 0.7656 34594TIP3 H168887 9.808 10.190 13.732 -0.1220 -0.0290 0.2658 34594TIP3 H268888 9.808 10.064 13.816 2.2742 -0.2708 -0.0264 34595TIP3 OH268889 0.684 9.603 8.981 0.4567 -0.0995 -0.1805 34595TIP3 H168890 0.622 9.631 9.048 0.2559 -0.5865 -0.1585 34595TIP3 H268891 0.648 9.636 8.899 0.8459 0.7369 -0.0200 34596TIP3 OH268892 9.137 7.287 13.244 -0.1767 0.3456 0.2274 34596TIP3 H168893 9.197 7.229 13.198 0.1126 0.7823 0.0548 34596TIP3 H268894 9.178 7.301 13.330 -0.7013 -0.4442 0.6219 34597TIP3 OH268895 8.613 3.407 12.799 -0.4677 0.6608 -0.1055 34597TIP3 H168896 8.706 3.427 12.807 0.3422 -3.0139 1.7080 34597TIP3 H268897 8.582 3.398 12.889 -1.8308 -0.8981 -0.6804 34598TIP3 OH268898 11.302 10.561 13.042 0.1215 0.1007 0.8326 34598TIP3 H168899 11.348 10.527 13.119 1.8812 -0.1006 -0.2452 34598TIP3 H268900 11.353 10.528 12.968 -2.3261 -0.9310 -0.5120 34599TIP3 OH268901 6.678 12.007 13.881 -0.2827 0.3889 -0.1162 34599TIP3 H168902 6.632 11.923 13.892 -0.2890 0.4939 0.7285 34599TIP3 H268903 6.688 12.016 13.786 -0.4819 -0.4594 -0.2318 34600TIP3 OH268904 3.932 9.148 3.240 0.9911 -0.2435 0.2053 34600TIP3 H168905 3.863 9.181 3.181 0.3744 -0.2657 0.9007 34600TIP3 H268906 3.994 9.104 3.182 0.3777 -0.2953 -0.4230 34601TIP3 OH268907 1.624 3.408 4.308 -0.1748 -0.2766 -0.2774 34601TIP3 H168908 1.698 3.465 4.327 0.2000 -0.6415 -0.6395 34601TIP3 H268909 1.655 3.349 4.241 -0.5703 -0.9008 0.0745 34602TIP3 OH268910 2.066 0.262 13.027 0.4891 0.0056 -0.4320 34602TIP3 H168911 1.993 0.290 12.972 0.3813 0.6549 0.0324 34602TIP3 H268912 2.143 0.302 12.988 0.4344 0.3300 -0.2078 34603TIP3 OH268913 4.536 5.448 12.268 0.2340 0.2907 0.5167 34603TIP3 H168914 4.561 5.357 12.283 2.4069 0.7232 -0.0743 34603TIP3 H268915 4.569 5.468 12.180 2.4669 2.4321 1.7118 34604TIP3 OH268916 1.680 1.881 12.777 0.0169 -0.1786 0.2457 34604TIP3 H168917 1.652 1.970 12.759 1.5298 0.1758 -0.5599 34604TIP3 H268918 1.625 1.826 12.720 1.2881 0.5399 -1.7868 34605TIP3 OH268919 11.530 1.683 4.955 0.4640 -0.5126 -0.3048 34605TIP3 H168920 11.588 1.669 5.029 -0.4351 -1.4241 0.2547 34605TIP3 H268921 11.443 1.694 4.994 0.4077 2.3051 -1.0133 34606TIP3 OH268922 11.980 4.020 12.542 -0.4133 -0.5273 -0.7421 34606TIP3 H168923 11.934 4.019 12.459 -0.2939 0.3899 -0.8290 34606TIP3 H268924 11.960 3.935 12.582 -0.2256 -1.0903 -1.8277 34607TIP3 OH268925 9.471 6.614 12.170 -0.3007 0.5909 -0.2986 34607TIP3 H168926 9.519 6.539 12.205 -1.8650 0.0300 0.7442 34607TIP3 H268927 9.428 6.653 12.246 -2.1915 0.5333 -1.2710 34608TIP3 OH268928 8.015 4.152 12.750 -0.4780 -0.0860 -0.2621 34608TIP3 H168929 7.956 4.087 12.711 -1.1243 0.4432 -0.1921 34608TIP3 H268930 7.990 4.155 12.842 -1.2621 1.0874 -0.4881 34609TIP3 OH268931 0.229 2.913 1.624 -0.0042 -0.0036 0.3042 34609TIP3 H168932 0.138 2.899 1.600 0.0227 0.4751 -0.0857 34609TIP3 H268933 0.266 2.962 1.550 0.0622 1.5816 1.3623 34610TIP3 OH268934 10.614 10.537 4.870 0.8039 -1.0742 0.3252 34610TIP3 H168935 10.658 10.460 4.835 0.8442 -1.2971 0.8529 34610TIP3 H268936 10.558 10.503 4.940 -0.5676 -0.8568 -0.6294 34611TIP3 OH268937 6.176 3.149 0.586 -0.5524 -0.1488 0.2296 34611TIP3 H168938 6.122 3.077 0.554 -0.8884 0.2639 -0.1464 34611TIP3 H268939 6.225 3.112 0.659 0.3947 -1.1717 -0.8852 34612TIP3 OH268940 10.163 1.553 0.417 -0.2136 -0.3169 0.1553 34612TIP3 H168941 10.179 1.612 0.344 -2.4666 0.1760 0.0102 34612TIP3 H268942 10.211 1.474 0.394 -0.2688 0.0941 -1.5041 34613TIP3 OH268943 12.126 3.138 12.698 -0.1546 -0.6337 -0.7665 34613TIP3 H168944 12.209 3.153 12.653 0.4021 0.9824 0.7046 34613TIP3 H268945 12.060 3.139 12.628 1.0395 -2.3153 -2.0121 34614TIP3 OH268946 7.632 9.619 11.266 0.5945 -1.0594 -0.1582 34614TIP3 H168947 7.715 9.643 11.307 -0.8968 0.6628 2.1797 34614TIP3 H268948 7.599 9.702 11.230 -1.5707 -0.8790 1.9733 34615TIP3 OH268949 10.812 2.219 0.311 -0.2859 -0.3779 -0.7709 34615TIP3 H168950 10.744 2.156 0.285 -1.1046 -0.5817 1.6229 34615TIP3 H268951 10.878 2.166 0.355 -1.5831 0.4372 2.4303 34616TIP3 OH268952 4.860 4.798 13.043 0.2918 -0.2754 0.1221 34616TIP3 H168953 4.862 4.891 13.067 0.8720 -0.4203 0.6378 34616TIP3 H268954 4.861 4.799 12.947 -0.5740 0.2631 0.1013 34617TIP3 OH268955 0.999 2.714 2.076 -0.4068 -0.1177 0.2237 34617TIP3 H168956 0.975 2.784 2.137 -1.0273 -0.2257 0.1119 34617TIP3 H268957 1.024 2.759 1.996 -1.0860 -0.0288 0.0562 34618TIP3 OH268958 4.205 11.022 3.129 0.2633 -0.1766 -0.0236 34618TIP3 H168959 4.206 11.011 3.034 0.7221 -2.4095 0.1754 34618TIP3 H268960 4.286 11.069 3.148 0.4911 -0.2824 -0.6828 34619TIP3 OH268961 1.072 3.191 9.929 0.4682 0.0652 0.1098 34619TIP3 H168962 1.157 3.227 9.956 0.4608 -0.6897 1.1612 34619TIP3 H268963 1.011 3.218 9.998 0.3021 -1.2711 0.4945 34620TIP3 OH268964 2.942 6.871 10.808 -0.1680 -0.7126 0.3095 34620TIP3 H168965 2.869 6.838 10.859 -1.4654 1.8872 0.3175 34620TIP3 H268966 2.917 6.961 10.786 1.5464 -0.8228 -2.5840 34621TIP3 OH268967 0.538 2.333 1.044 0.5347 0.1027 -0.8503 34621TIP3 H168968 0.559 2.358 1.134 -1.9210 0.4056 -0.2790 34621TIP3 H268969 0.615 2.285 1.013 1.4154 -0.0537 1.4111 34622TIP3 OH268970 6.028 0.002 11.989 0.5050 -0.1459 -0.4502 34622TIP3 H168971 5.952 0.057 12.008 1.2965 0.5468 0.8184 34622TIP3 H268972 6.025 12.194 12.055 -0.0347 -1.2139 -1.5450 34623TIP3 OH268973 2.155 8.090 12.082 -0.0463 0.2558 -0.0721 34623TIP3 H168974 2.114 8.072 11.997 -1.5055 -1.5111 0.9324 34623TIP3 H268975 2.240 8.047 12.077 0.5686 1.5087 -1.1541 34624TIP3 OH268976 0.256 9.996 5.093 0.0982 -0.0853 -0.1138 34624TIP3 H168977 0.252 10.011 5.187 -0.3919 0.5590 -0.2258 34624TIP3 H268978 0.205 9.915 5.079 -1.6742 0.9579 -0.0352 34625TIP3 OH268979 8.704 5.041 3.004 -0.0364 0.3605 -0.7531 34625TIP3 H168980 8.738 5.098 3.074 0.8481 0.4686 -1.2487 34625TIP3 H268981 8.772 5.044 2.937 -1.2024 0.8270 -1.9316 34626TIP3 OH268982 9.988 10.532 1.572 0.2550 0.3576 0.5697 34626TIP3 H168983 10.024 10.512 1.658 -1.3781 0.5440 1.3344 34626TIP3 H268984 10.052 10.592 1.532 1.1479 0.0684 1.5339 34627TIP3 OH268985 5.541 8.641 4.265 0.4161 -0.7074 0.2160 34627TIP3 H168986 5.466 8.688 4.303 0.6156 -1.4777 1.6424 34627TIP3 H268987 5.516 8.549 4.270 2.0352 -1.0995 2.1314 34628TIP3 OH268988 0.965 5.464 10.170 0.4552 0.3440 0.4528 34628TIP3 H168989 1.044 5.436 10.125 1.9159 1.7292 2.0338 34628TIP3 H268990 0.895 5.413 10.129 2.3518 -2.1777 0.1140 34629TIP3 OH268991 5.368 2.979 11.658 0.0661 0.6945 -0.4556 34629TIP3 H168992 5.275 2.999 11.666 -0.5130 -1.2270 -1.7135 34629TIP3 H268993 5.380 2.954 11.566 1.7743 0.6661 -0.2680 34630TIP3 OH268994 5.272 0.494 0.589 -0.2828 0.5483 0.8673 34630TIP3 H168995 5.266 0.420 0.528 -0.0222 -0.3516 1.8957 34630TIP3 H268996 5.297 0.568 0.534 3.1653 -0.8485 0.2259 34631TIP3 OH268997 8.899 1.732 13.368 -0.3811 -0.2420 0.0043 34631TIP3 H168998 8.986 1.746 13.331 -0.1999 -1.8484 -0.2476 34631TIP3 H268999 8.915 1.700 13.457 -0.7863 1.7127 0.8364 34632TIP3 OH269000 5.597 10.991 3.246 -0.1060 -0.2007 -0.5521 34632TIP3 H169001 5.543 10.984 3.168 0.2998 0.4391 -0.9050 34632TIP3 H269002 5.588 11.082 3.274 0.3368 -0.2313 -0.2912 34633TIP3 OH269003 1.793 6.658 14.060 -0.3712 -0.1662 0.0884 34633TIP3 H169004 1.710 6.618 14.035 0.1922 -0.6695 -1.0838 34633TIP3 H269005 1.847 6.586 14.091 -0.7479 0.3288 2.0406 34634TIP3 OH269006 4.123 1.519 11.688 0.2957 -0.6144 0.2210 34634TIP3 H169007 4.185 1.447 11.694 1.8439 0.5737 -0.7756 34634TIP3 H269008 4.049 1.484 11.639 1.3835 -1.3082 -0.9660 34635TIP3 OH269009 0.188 1.346 3.118 0.0458 -0.1176 -0.4572 34635TIP3 H169010 0.282 1.334 3.133 0.0137 2.1026 2.3514 34635TIP3 H269011 0.178 1.440 3.107 -2.1108 0.0464 2.1096 34636TIP3 OH269012 9.963 2.744 13.404 0.2050 -0.0724 -0.1410 34636TIP3 H169013 10.039 2.718 13.351 0.5997 -1.9907 1.2444 34636TIP3 H269014 9.915 2.804 13.348 1.1411 -1.1756 -2.2857 34637TIP3 OH269015 8.971 7.775 14.192 -0.2137 -0.7401 0.1913 34637TIP3 H169016 8.889 7.801 14.150 0.1022 -1.1305 -0.7006 34637TIP3 H269017 9.018 7.857 14.205 -0.9943 -0.4431 1.2835 34638TIP3 OH269018 8.659 11.660 9.917 -0.2643 0.6956 -0.3059 34638TIP3 H169019 8.716 11.731 9.889 1.4315 -1.0448 -1.4886 34638TIP3 H269020 8.582 11.668 9.860 -0.7536 2.3578 0.5135 34639TIP3 OH269021 7.474 8.139 12.906 0.1106 -0.0534 0.6016 34639TIP3 H169022 7.527 8.178 12.837 -0.8170 -0.6590 -0.4842 34639TIP3 H269023 7.518 8.056 12.926 0.0642 -0.1398 0.3425 34640TIP3 OH269024 10.276 5.716 9.970 -0.3347 -0.2733 0.5738 34640TIP3 H169025 10.320 5.675 10.045 -1.3483 -0.3490 1.1319 34640TIP3 H269026 10.345 5.768 9.929 -0.2539 1.5593 2.8469 34641TIP3 OH269027 0.638 11.015 10.988 0.1638 -0.0739 -0.5211 34641TIP3 H169028 0.664 10.923 11.003 -0.8079 -0.1411 1.0289 34641TIP3 H269029 0.721 11.060 10.972 0.7865 -1.0231 -0.1095 34642TIP3 OH269030 11.541 1.277 2.584 0.3877 -0.0244 0.1410 34642TIP3 H169031 11.543 1.361 2.539 1.1705 -0.5377 -0.8268 34642TIP3 H269032 11.618 1.278 2.641 1.3636 -0.7338 -1.1300 34643TIP3 OH269033 0.320 6.735 10.409 0.1757 -0.2605 -0.2248 34643TIP3 H169034 0.279 6.819 10.389 0.5677 -0.0669 -0.2176 34643TIP3 H269035 0.274 6.703 10.487 1.5495 1.0269 1.1714 34644TIP3 OH269036 1.540 0.051 5.162 0.1698 0.1642 -0.0353 34644TIP3 H169037 1.546 12.217 5.169 2.0403 0.0258 -2.3325 34644TIP3 H269038 1.450 0.067 5.134 -0.3275 -0.8474 0.8940 34645TIP3 OH269039 0.923 2.014 1.616 0.0750 0.3419 -0.2393 34645TIP3 H169040 0.951 1.952 1.549 -0.1119 -1.2847 1.1257 34645TIP3 H269041 1.002 2.030 1.668 0.0159 0.9419 -0.3179 34646TIP3 OH269042 0.201 6.326 9.755 -0.0527 -0.2552 0.2417 34646TIP3 H169043 0.198 6.390 9.683 -1.9831 -0.5934 -0.0321 34646TIP3 H269044 0.253 6.369 9.823 -0.0077 0.9744 -0.5420 34647TIP3 OH269045 8.172 2.720 12.301 -0.1728 0.3594 -0.0078 34647TIP3 H169046 8.151 2.781 12.230 0.4592 1.1186 0.4415 34647TIP3 H269047 8.106 2.738 12.368 -1.6262 -1.3106 -0.9194 34648TIP3 OH269048 9.543 10.081 2.107 0.2476 -0.7352 -0.3260 34648TIP3 H169049 9.512 10.016 2.170 4.1188 -0.9827 1.6509 34648TIP3 H269050 9.557 10.160 2.159 -0.4536 0.4107 -1.8182 34649TIP3 OH269051 9.865 2.148 12.033 0.0432 -0.6815 0.1498 34649TIP3 H169052 9.833 2.082 12.094 -2.4882 0.0383 -0.2607 34649TIP3 H269053 9.801 2.219 12.039 1.1726 0.5380 -1.4087 34650TIP3 OH269054 3.025 8.336 3.879 0.2495 0.4814 -0.0253 34650TIP3 H169055 2.936 8.356 3.909 -0.1593 -0.2956 -0.7002 34650TIP3 H269056 3.054 8.266 3.938 0.6016 1.0753 0.5093 34651TIP3 OH269057 2.518 10.244 2.908 0.5669 -0.4659 -0.2214 34651TIP3 H169058 2.508 10.164 2.856 1.4683 -1.8605 1.6440 34651TIP3 H269059 2.592 10.226 2.966 -1.4710 0.2415 2.8505 34652TIP3 OH269060 8.410 7.590 4.528 -0.0773 0.1931 0.1044 34652TIP3 H169061 8.449 7.626 4.608 0.6720 0.8543 -0.5432 34652TIP3 H269062 8.316 7.606 4.538 -0.3230 -1.8762 1.9172 34653TIP3 OH269063 0.911 8.506 3.698 -0.3548 -0.5612 -0.2625 34653TIP3 H169064 0.885 8.595 3.724 -2.0880 -1.2198 0.4062 34653TIP3 H269065 0.999 8.496 3.732 -0.8864 0.2121 1.4407 34654TIP3 OH269066 10.845 0.773 10.584 -0.2465 -0.3223 0.0541 34654TIP3 H169067 10.752 0.756 10.601 -0.3180 -0.0655 -0.0819 34654TIP3 H269068 10.859 0.743 10.494 -0.2067 -0.3205 0.0601 34655TIP3 OH269069 0.306 10.093 12.069 0.4518 0.4492 0.0489 34655TIP3 H169070 0.212 10.088 12.084 0.0175 3.5003 -0.9858 34655TIP3 H269071 0.341 10.138 12.147 0.6307 1.5641 -0.6490 34656TIP3 OH269072 3.219 2.002 12.712 -0.0286 0.1136 -0.2523 34656TIP3 H169073 3.127 1.973 12.714 0.3254 -1.0000 0.5862 34656TIP3 H269074 3.220 2.083 12.764 -0.6733 0.6035 -0.9699 34657TIP3 OH269075 10.107 8.319 11.608 -0.4357 -0.2507 -0.0062 34657TIP3 H169076 10.099 8.229 11.637 -1.0090 -0.6384 -1.2999 34657TIP3 H269077 10.030 8.363 11.644 0.8806 0.2978 2.4180 34658TIP3 OH269078 10.917 10.902 1.784 -0.0240 -0.3480 -0.3345 34658TIP3 H169079 10.890 10.923 1.873 0.9362 0.4284 -0.2113 34658TIP3 H269080 10.873 10.967 1.729 -0.9768 -1.1017 -0.4994 34659TIP3 OH269081 5.628 5.441 5.021 0.3019 0.0130 0.4785 34659TIP3 H169082 5.585 5.519 5.056 0.0052 -0.0319 0.2130 34659TIP3 H269083 5.567 5.369 5.038 0.2058 -0.0276 -0.0252 34660TIP3 OH269084 1.726 5.531 0.283 0.0158 -0.0262 0.3610 34660TIP3 H169085 1.770 5.545 0.367 0.1361 1.9647 0.0161 34660TIP3 H269086 1.701 5.439 0.284 3.3554 -1.0392 0.9587 34661TIP3 OH269087 0.800 4.319 13.707 0.2536 -0.7599 -0.2087 34661TIP3 H169088 0.803 4.388 13.773 0.4643 -0.2253 -0.7627 34661TIP3 H269089 0.758 4.245 13.751 1.2241 -0.7336 0.8059 34662TIP3 OH269090 8.216 0.180 8.954 -0.5578 -0.4044 0.6215 34662TIP3 H169091 8.311 0.189 8.955 -0.3712 -2.0978 0.3235 34662TIP3 H269092 8.193 0.179 8.861 -0.7938 -0.6411 0.6816 34663TIP3 OH269093 10.550 7.983 8.857 0.0147 0.4691 0.3062 34663TIP3 H169094 10.548 8.014 8.766 1.6261 0.2522 0.1753 34663TIP3 H269095 10.635 8.011 8.890 -0.9160 1.3653 2.0692 34664TIP3 OH269096 8.128 2.907 2.139 -0.6320 0.1387 -0.0184 34664TIP3 H169097 8.116 2.813 2.122 0.1639 0.2927 -1.5991 34664TIP3 H269098 8.095 2.919 2.228 -1.2499 -1.5391 0.0242 34665TIP3 OH269099 6.094 11.936 14.008 0.4696 -1.0402 0.6958 34665TIP3 H169100 6.085 11.848 13.973 -1.7915 0.2190 -2.4605 34665TIP3 H269101 6.153 11.980 13.946 0.5121 -0.0129 1.4407 34666TIP3 OH269102 2.341 8.791 2.206 -0.5257 -0.1382 -0.3341 34666TIP3 H169103 2.271 8.806 2.270 -1.0962 -0.7555 -0.7989 34666TIP3 H269104 2.368 8.878 2.179 -1.7551 0.1223 -0.8194 34667TIP3 OH269105 4.659 5.187 1.494 0.3238 0.0561 -0.9394 34667TIP3 H169106 4.658 5.116 1.559 1.7438 0.3937 -0.5254 34667TIP3 H269107 4.657 5.142 1.409 -0.8286 -0.4065 -0.6948 34668TIP3 OH269108 2.322 11.326 1.742 -0.1869 0.6931 -0.0764 34668TIP3 H169109 2.337 11.372 1.824 -0.0409 -0.6614 0.6805 34668TIP3 H269110 2.378 11.370 1.678 -0.0617 1.5454 0.6111 34669TIP3 OH269111 4.551 8.673 10.208 0.3305 0.2601 -0.1212 34669TIP3 H169112 4.482 8.671 10.142 -0.2817 0.2419 0.4978 34669TIP3 H269113 4.560 8.765 10.231 0.8530 0.3149 -0.5470 34670TIP3 OH269114 8.114 10.876 4.603 0.8616 -0.3420 0.5165 34670TIP3 H169115 8.174 10.814 4.561 2.0143 0.9199 0.2349 34670TIP3 H269116 8.131 10.959 4.559 -2.8723 -0.3583 -1.3647 34671TIP3 OH269117 4.694 8.094 9.728 0.1045 0.1721 0.6225 34671TIP3 H169118 4.611 8.078 9.774 -0.4870 -1.9853 -0.9983 34671TIP3 H269119 4.762 8.071 9.791 -0.6562 -1.7129 0.8144 34672TIP3 OH269120 9.596 2.027 12.978 0.5917 -0.1007 0.2295 34672TIP3 H169121 9.666 2.007 13.041 2.1108 1.5349 -0.8334 34672TIP3 H269122 9.525 1.968 13.002 2.0556 -1.3268 1.8482 34673TIP3 OH269123 2.680 6.514 7.056 0.4682 -0.2021 -0.0876 34673TIP3 H169124 2.671 6.600 7.096 0.9249 -0.2189 0.0559 34673TIP3 H269125 2.703 6.456 7.129 -0.2860 -0.5395 -0.0961 34674TIP3 OH269126 11.330 4.438 12.990 0.2563 -0.5677 0.3259 34674TIP3 H169127 11.279 4.518 13.006 -0.2375 -0.9144 0.4864 34674TIP3 H269128 11.421 4.469 12.988 0.0320 0.0846 -0.1767 34675TIP3 OH269129 8.487 10.045 13.141 0.8911 0.1140 1.0087 34675TIP3 H169130 8.470 9.959 13.180 0.3007 0.0968 0.7191 34675TIP3 H269131 8.409 10.096 13.160 0.4919 0.0437 -0.3096 34676TIP3 OH269132 7.402 8.472 10.650 -0.2048 0.0362 -0.4028 34676TIP3 H169133 7.400 8.396 10.708 0.4603 0.3699 0.0688 34676TIP3 H269134 7.354 8.540 10.697 -0.0034 0.1895 -0.4196 34677TIP3 OH269135 0.215 11.085 3.152 -0.0491 -0.5936 0.7773 34677TIP3 H169136 0.245 11.084 3.243 0.5460 0.0788 0.5985 34677TIP3 H269137 0.134 11.135 3.153 0.4106 0.1657 0.8130 34678TIP3 OH269138 6.183 11.172 12.027 -0.3279 0.3251 -0.0697 34678TIP3 H169139 6.236 11.251 12.017 -0.1861 0.1265 -0.9749 34678TIP3 H269140 6.170 11.164 12.121 2.0116 -0.1159 0.2881 34679TIP3 OH269141 8.295 8.015 1.943 0.2991 0.1645 -0.2861 34679TIP3 H169142 8.311 8.093 1.996 -1.8739 0.3972 0.1309 34679TIP3 H269143 8.251 8.047 1.865 -0.2484 -0.5820 -0.2997 34680TIP3 OH269144 7.129 11.281 4.842 0.3269 0.0667 -0.3653 34680TIP3 H169145 7.129 11.355 4.781 0.4704 0.4826 0.1303 34680TIP3 H269146 7.210 11.233 4.822 0.5693 0.4214 -0.2445 34681TIP3 OH269147 5.948 3.619 4.876 -0.5665 0.7976 0.3915 34681TIP3 H169148 5.897 3.539 4.864 0.4167 0.4510 -1.9552 34681TIP3 H269149 5.993 3.607 4.960 0.9712 -1.9861 -0.7039 34682TIP3 OH269150 5.617 4.310 1.543 -0.2571 -0.1581 -0.0784 34682TIP3 H169151 5.662 4.389 1.512 1.4842 -0.7939 0.6662 34682TIP3 H269152 5.661 4.239 1.497 -1.3960 -0.7475 -0.2780 34683TIP3 OH269153 8.159 2.382 4.046 -0.0162 -0.1174 -0.0325 34683TIP3 H169154 8.122 2.469 4.031 -2.4418 -1.1426 -0.3751 34683TIP3 H269155 8.158 2.371 4.141 -0.3311 -0.0249 -0.0252 34684TIP3 OH269156 12.231 10.738 9.558 -0.3336 -0.2718 0.4473 34684TIP3 H169157 12.174 10.785 9.498 -0.1750 0.0857 0.5763 34684TIP3 H269158 12.172 10.678 9.604 -0.4367 -0.6354 -0.1431 34685TIP3 OH269159 4.586 4.623 11.874 0.2795 -0.4138 -0.6854 34685TIP3 H169160 4.577 4.564 11.948 0.8510 -0.2329 -0.4664 34685TIP3 H269161 4.660 4.588 11.824 1.0927 0.5086 -0.1652 34686TIP3 OH269162 7.887 6.903 11.555 -0.0871 0.5012 0.2767 34686TIP3 H169163 7.900 6.933 11.465 -0.5603 -3.2303 -1.1941 34686TIP3 H269164 7.817 6.960 11.589 0.0068 1.9168 -1.7166 34687TIP3 OH269165 10.813 4.326 12.013 -0.0008 0.1050 0.9098 34687TIP3 H169166 10.858 4.353 12.093 1.9691 -1.4945 0.4259 34687TIP3 H269167 10.797 4.408 11.966 0.2859 0.9272 2.1886 34688TIP3 OH269168 6.424 8.069 4.747 0.1422 -0.6118 -0.0105 34688TIP3 H169169 6.487 8.045 4.680 -0.6300 0.1692 -1.0402 34688TIP3 H269170 6.339 8.060 4.704 -0.3245 0.7936 0.5731 34689TIP3 OH269171 8.205 6.485 11.212 0.5648 0.3381 -0.1616 34689TIP3 H169172 8.183 6.531 11.130 1.1532 -1.6066 -1.4685 34689TIP3 H269173 8.120 6.459 11.248 0.3427 0.4140 -0.6245 34690TIP3 OH269174 11.619 0.403 9.901 -0.8180 0.3500 0.5282 34690TIP3 H169175 11.679 0.365 9.838 -1.4425 2.2190 -1.2894 34690TIP3 H269176 11.534 0.362 9.881 -1.7527 3.2648 -2.2184 34691TIP3 OH269177 0.222 10.413 3.870 -0.1262 -0.2481 0.1103 34691TIP3 H169178 0.264 10.382 3.950 0.3585 2.3518 0.9643 34691TIP3 H269179 0.161 10.343 3.845 2.5803 -2.9262 0.4219 34692TIP3 OH269180 7.573 8.422 11.239 -0.1259 0.3665 -0.2616 34692TIP3 H169181 7.653 8.448 11.195 1.6443 -0.4760 2.2219 34692TIP3 H269182 7.581 8.459 11.327 -2.6094 0.4569 -0.0008 34693TIP3 OH269183 9.348 3.018 2.623 0.3929 -0.3448 -0.1900 34693TIP3 H169184 9.295 3.045 2.549 -0.0004 0.3469 0.3314 34693TIP3 H269185 9.438 3.037 2.598 0.1292 1.7477 0.2471 34694TIP3 OH269186 7.553 5.565 12.261 -0.2729 -0.3489 -0.4399 34694TIP3 H169187 7.498 5.642 12.249 0.3189 -0.0911 -1.7220 34694TIP3 H269188 7.623 5.593 12.320 -0.3374 -0.0351 -0.5118 34695TIP3 OH269189 0.599 8.149 9.769 0.2249 -0.3418 -0.1888 34695TIP3 H169190 0.586 8.089 9.842 -0.9011 1.2416 0.9782 34695TIP3 H269191 0.514 8.153 9.725 0.4433 -0.0493 -0.5989 34696TIP3 OH269192 5.477 5.502 2.063 0.1390 -0.4998 -0.0067 34696TIP3 H169193 5.560 5.533 2.100 -1.0973 0.9135 1.7396 34696TIP3 H269194 5.439 5.579 2.021 -0.6603 -0.9281 -0.0866 34697TIP3 OH269195 3.192 0.613 3.373 -0.2659 0.2330 0.3831 34697TIP3 H169196 3.201 0.535 3.318 -0.5419 -1.4065 2.5409 34697TIP3 H269197 3.180 0.684 3.311 0.5260 -1.3371 -1.7048 34698TIP3 OH269198 0.649 11.285 9.894 -0.0721 -0.2840 0.5646 34698TIP3 H169199 0.701 11.204 9.904 -0.2859 -0.6171 -0.7859 34698TIP3 H269200 0.712 11.355 9.907 0.6685 -0.6870 -0.6654 34699TIP3 OH269201 7.630 7.010 12.561 0.4134 -0.3152 -0.1090 34699TIP3 H169202 7.704 6.986 12.617 0.3878 0.2739 0.1925 34699TIP3 H269203 7.606 7.099 12.590 -0.6581 -0.6381 0.0640 34700TIP3 OH269204 10.297 10.775 13.580 -0.0816 -0.0890 0.3981 34700TIP3 H169205 10.358 10.832 13.533 -0.6063 0.8296 0.7964 34700TIP3 H269206 10.212 10.790 13.539 -0.2796 -0.3774 0.6919 34701TIP3 OH269207 2.079 0.182 13.648 -0.2943 -0.2882 0.1118 34701TIP3 H169208 2.108 0.091 13.656 0.5428 -0.2862 -2.1729 34701TIP3 H269209 1.984 0.177 13.654 -0.2023 -1.1115 1.3761 34702TIP3 OH269210 4.231 12.071 13.780 0.6800 0.1455 0.1784 34702TIP3 H169211 4.206 11.980 13.764 1.4526 -0.2065 0.9255 34702TIP3 H269212 4.263 12.072 13.870 -0.1634 1.3460 0.4890 34703TIP3 OH269213 4.874 0.752 4.194 -0.3120 -0.7076 0.2173 34703TIP3 H169214 4.909 0.832 4.233 -0.1996 -0.0766 -1.1299 34703TIP3 H269215 4.951 0.699 4.176 -0.4568 -1.7106 2.2536 34704TIP3 OH269216 7.395 10.181 0.700 -0.2734 -1.2418 0.1670 34704TIP3 H169217 7.315 10.136 0.671 -0.0129 -1.6393 0.0605 34704TIP3 H269218 7.409 10.149 0.789 -0.2570 -1.1371 0.2021 34705TIP3 OH269219 7.892 1.031 13.848 0.4490 0.4056 0.0059 34705TIP3 H169220 7.924 0.992 13.767 0.3319 -1.7545 0.9195 34705TIP3 H269221 7.800 1.003 13.854 0.7384 -0.3856 1.3447 34706TIP3 OH269222 8.835 1.929 10.742 0.1985 0.0869 -0.0809 34706TIP3 H169223 8.826 1.977 10.825 -0.0819 1.0698 -0.6644 34706TIP3 H269224 8.809 1.839 10.764 -2.3907 0.8512 0.3635 34707TIP3 OH269225 8.085 10.527 13.045 -0.5605 -0.1429 0.3629 34707TIP3 H169226 8.097 10.447 12.994 -1.0682 -0.4707 0.7598 34707TIP3 H269227 8.164 10.533 13.099 0.7751 1.0629 -1.5892 34708TIP3 OH269228 11.695 1.421 3.204 -0.3957 -0.5000 0.0050 34708TIP3 H169229 11.681 1.327 3.191 0.5276 -0.6746 0.2041 34708TIP3 H269230 11.610 1.461 3.187 -0.8579 -1.4002 0.1753 34709TIP3 OH269231 1.751 8.077 10.523 0.1116 0.3467 0.3436 34709TIP3 H169232 1.748 8.171 10.507 1.7060 0.4724 0.6117 34709TIP3 H269233 1.677 8.060 10.581 0.2808 1.5659 0.9349 34710TIP3 OH269234 1.489 11.226 3.707 -0.4291 0.4479 -0.1100 34710TIP3 H169235 1.481 11.194 3.617 0.6517 0.6966 -0.3142 34710TIP3 H269236 1.530 11.312 3.698 1.5798 -0.3521 0.6951 34711TIP3 OH269237 5.318 6.996 2.606 0.1017 0.1210 -0.5561 34711TIP3 H169238 5.395 6.942 2.621 0.1586 0.6224 1.2214 34711TIP3 H269239 5.274 6.956 2.531 -0.0513 -2.6213 0.8622 34712TIP3 OH269240 5.147 0.485 1.962 0.4471 -0.1227 0.0653 34712TIP3 H169241 5.230 0.462 1.920 0.0816 0.7626 -1.1882 34712TIP3 H269242 5.172 0.509 2.051 1.8699 2.2262 -0.8861 34713TIP3 OH269243 6.998 3.387 10.641 0.2259 -0.3763 -0.7009 34713TIP3 H169244 6.948 3.452 10.592 0.0386 -0.4267 -0.5822 34713TIP3 H269245 7.057 3.438 10.696 -0.5827 -0.2629 0.0992 34714TIP3 OH269246 0.504 10.532 4.523 0.2220 0.7226 0.0700 34714TIP3 H169247 0.466 10.486 4.597 1.3261 -0.9043 -0.2918 34714TIP3 H269248 0.447 10.510 4.449 -0.0271 1.0737 0.1604 34715TIP3 OH269249 4.725 3.103 0.227 0.1905 0.0527 0.1190 34715TIP3 H169250 4.680 3.055 0.159 0.9157 1.0791 -1.1361 34715TIP3 H269251 4.808 3.129 0.187 0.2764 1.4034 1.1001 34716TIP3 OH269252 4.858 5.879 12.856 0.1687 -0.6556 0.0965 34716TIP3 H169253 4.910 5.932 12.917 1.0851 -1.4401 0.0326 34716TIP3 H269254 4.917 5.865 12.781 -1.4307 1.5565 -1.7172 34717TIP3 OH269255 0.442 1.336 0.367 -0.5011 -0.6600 -0.1136 34717TIP3 H169256 0.446 1.432 0.371 2.1368 -0.6834 -0.6149 34717TIP3 H269257 0.355 1.314 0.401 -0.0826 1.7320 2.8648 34718TIP3 OH269258 9.483 7.586 4.808 -0.0068 -0.7254 0.4720 34718TIP3 H169259 9.422 7.528 4.763 -0.6220 1.4306 -1.6882 34718TIP3 H269260 9.474 7.670 4.764 2.8017 0.3482 1.6660 34719TIP3 OH269261 10.317 7.069 13.497 -0.1177 -0.2730 0.2488 34719TIP3 H169262 10.301 7.004 13.565 -2.0387 -1.7649 -1.5084 34719TIP3 H269263 10.299 7.024 13.415 1.1863 1.7176 -1.2400 34720TIP3 OH269264 5.250 6.869 13.924 -0.1879 0.7503 0.1904 34720TIP3 H169265 5.175 6.873 13.983 -1.4923 -1.0232 -1.2129 34720TIP3 H269266 5.254 6.955 13.883 -0.6305 1.2847 1.2480 34721TIP3 OH269267 2.423 3.826 11.605 -0.2122 -0.2805 -0.1447 34721TIP3 H169268 2.478 3.887 11.655 -0.8434 -0.5339 0.8899 34721TIP3 H269269 2.420 3.747 11.660 -0.7351 -0.6549 -0.7058 34722TIP3 OH269270 6.168 7.425 1.840 -0.2466 0.1293 -0.2580 34722TIP3 H169271 6.167 7.514 1.877 1.7314 0.0878 0.0045 34722TIP3 H269272 6.214 7.373 1.906 -3.3600 -1.6444 0.6638 34723TIP3 OH269273 11.606 3.657 0.196 0.0506 0.5145 -0.3028 34723TIP3 H169274 11.630 3.732 0.141 -0.5234 0.6303 -0.4033 34723TIP3 H269275 11.522 3.682 0.234 -0.0914 -0.0385 -0.2532 34724TIP3 OH269276 10.332 2.704 0.067 0.0837 -0.3340 -0.0705 34724TIP3 H169277 10.269 2.701 14.228 0.5526 0.5725 -0.5330 34724TIP3 H269278 10.278 2.693 0.146 -1.1324 3.1297 -0.2265 34725TIP3 OH269279 9.834 2.074 2.642 -0.5909 -0.3383 0.3304 34725TIP3 H169280 9.920 2.049 2.675 0.1275 0.6307 -0.7285 34725TIP3 H269281 9.789 1.991 2.625 0.3176 -0.8565 0.4388 34726TIP3 OH269282 11.704 12.256 4.286 0.5713 0.4672 -0.0898 34726TIP3 H169283 11.750 12.233 4.366 -0.9817 -4.7188 -0.3128 34726TIP3 H269284 11.628 0.046 4.316 0.0166 -1.3525 1.8639 34727TIP3 OH269285 12.215 5.018 10.042 0.0154 0.5236 -0.3574 34727TIP3 H169286 12.184 4.939 10.087 -1.7362 1.8653 0.9078 34727TIP3 H269287 12.154 5.030 9.969 -1.2583 1.9702 0.8672 34728TIP3 OH269288 1.550 11.273 11.973 -0.1381 -0.3401 0.2734 34728TIP3 H169289 1.467 11.294 12.017 -1.3949 -0.9700 -1.6438 34728TIP3 H269290 1.571 11.351 11.923 0.0372 -0.4346 0.1992 34729TIP3 OH269291 8.889 4.132 13.863 -0.0243 -0.1733 -0.3990 34729TIP3 H169292 8.872 4.074 13.938 2.1409 0.5093 0.6883 34729TIP3 H269293 8.937 4.077 13.801 0.9957 0.1169 0.1219 34730TIP3 OH269294 8.770 4.888 3.343 0.0299 -0.4403 -0.2253 34730TIP3 H169295 8.722 4.919 3.419 2.0389 0.1711 0.8682 34730TIP3 H269296 8.834 4.957 3.325 3.0302 -2.7502 0.7737 34731TIP3 OH269297 10.158 7.651 1.631 -0.2144 -0.3367 -0.2860 34731TIP3 H169298 10.180 7.718 1.697 0.1401 0.0484 -0.7854 34731TIP3 H269299 10.193 7.686 1.549 2.8974 -2.5778 -0.0936 34732TIP3 OH269300 9.007 8.918 9.343 -0.5584 -0.2203 -0.1455 34732TIP3 H169301 8.947 8.956 9.279 0.0598 2.5548 0.7474 34732TIP3 H269302 9.094 8.944 9.313 -0.2626 1.2264 1.7798 34733TIP3 OH269303 1.862 11.580 11.568 -0.5476 -0.2080 0.2085 34733TIP3 H169304 1.819 11.665 11.581 -0.7209 -0.0442 -1.2800 34733TIP3 H269305 1.851 11.535 11.652 -2.8294 0.1825 0.1779 34734TIP3 OH269306 8.887 0.704 13.282 -0.1685 -0.3660 0.7236 34734TIP3 H169307 8.940 0.676 13.357 -0.0500 -1.5812 0.1968 34734TIP3 H269308 8.892 0.800 13.284 1.0287 -0.4253 1.4106 34735TIP3 OH269309 0.872 9.313 3.978 -0.8284 0.2591 0.5833 34735TIP3 H169310 0.817 9.377 3.932 -1.1246 -0.2439 0.2343 34735TIP3 H269311 0.919 9.268 3.909 -1.3933 -0.6157 0.7533 34736TIP3 OH269312 2.129 2.522 5.340 -0.1033 0.0900 -0.2036 34736TIP3 H169313 2.207 2.478 5.375 0.6391 1.7230 0.3207 34736TIP3 H269314 2.157 2.612 5.327 -3.0393 2.0222 4.3196 34737TIP3 OH269315 5.083 11.381 1.335 0.3551 -0.0258 0.0526 34737TIP3 H169316 5.154 11.361 1.275 0.3940 0.6703 -0.1421 34737TIP3 H269317 5.030 11.446 1.289 1.6864 2.3506 1.6817 34738TIP3 OH269318 9.713 0.964 11.770 0.1180 0.4476 0.1514 34738TIP3 H169319 9.640 0.957 11.708 -0.8367 -2.3572 1.4302 34738TIP3 H269320 9.788 0.927 11.723 0.1590 1.1892 -0.3737 34739TIP3 OH269321 7.777 4.601 0.763 0.0039 -0.1210 -0.1017 34739TIP3 H169322 7.725 4.674 0.796 0.0451 0.0662 -0.4469 34739TIP3 H269323 7.772 4.535 0.832 -1.3547 -0.4351 -0.4805 34740TIP3 OH269324 6.157 6.508 13.060 -0.2326 0.4360 0.1073 34740TIP3 H169325 6.209 6.431 13.035 0.2539 0.6076 0.5957 34740TIP3 H269326 6.127 6.489 13.149 -1.0980 0.2950 -0.1976 34741TIP3 OH269327 7.864 9.879 3.193 0.4464 -0.5207 0.2695 34741TIP3 H169328 7.898 9.933 3.122 0.4478 -0.0665 0.6162 34741TIP3 H269329 7.825 9.803 3.149 0.1506 -0.0794 -0.2292 34742TIP3 OH269330 12.251 4.023 1.237 -0.0952 -0.3607 0.6314 34742TIP3 H169331 0.020 3.937 1.267 0.2588 -0.2775 0.5170 34742TIP3 H269332 0.057 4.084 1.265 0.3243 -0.2992 -0.4434 34743TIP3 OH269333 8.888 1.022 3.284 -0.1200 0.1708 -0.0283 34743TIP3 H169334 8.853 1.101 3.244 0.4802 -0.3547 -1.6815 34743TIP3 H269335 8.977 1.014 3.249 0.4625 -0.3093 1.4722 34744TIP3 OH269336 3.623 4.546 1.675 0.2177 0.4418 0.8770 34744TIP3 H169337 3.603 4.636 1.700 -1.6161 -0.0797 1.4249 34744TIP3 H269338 3.617 4.497 1.756 -0.4388 -0.4220 0.3204 34745TIP3 OH269339 0.733 9.835 11.684 0.0671 0.4286 0.0328 34745TIP3 H169340 0.687 9.875 11.757 -0.4094 -1.7574 0.9921 34745TIP3 H269341 0.815 9.802 11.722 -0.4771 -1.3051 -0.2273 34746TIP3 OH269342 4.774 9.268 0.000 -0.5440 0.0123 0.4089 34746TIP3 H169343 4.830 9.338 14.199 -0.8249 -0.1686 -0.4366 34746TIP3 H269344 4.691 9.311 0.020 -1.1117 -0.2561 -1.1953 34747TIP3 OH269345 3.035 6.946 0.493 -0.2724 -0.3977 0.3797 34747TIP3 H169346 2.960 6.917 0.546 -0.2583 1.4197 1.4782 34747TIP3 H269347 3.107 6.891 0.523 -1.0812 -2.0808 -0.5909 34748TIP3 OH269348 2.783 10.860 11.715 0.4527 -0.3194 -0.2811 34748TIP3 H169349 2.878 10.852 11.709 0.7017 0.2388 1.9265 34748TIP3 H269350 2.749 10.798 11.650 2.3062 -0.7926 -0.8547 34749TIP3 OH269351 9.302 7.252 10.180 -0.5159 -0.4672 -0.5659 34749TIP3 H169352 9.235 7.264 10.247 -0.1774 -0.7541 -0.1632 34749TIP3 H269353 9.287 7.321 10.116 -0.0550 0.6184 0.4686 34750TIP3 OH269354 11.263 9.292 3.510 -0.2334 -0.2578 0.7612 34750TIP3 H169355 11.315 9.250 3.578 0.0784 -0.7433 0.2279 34750TIP3 H269356 11.280 9.386 3.521 2.1201 -0.4642 -0.4455 34751TIP3 OH269357 4.723 6.615 2.798 -0.4056 0.0729 0.3277 34751TIP3 H169358 4.720 6.709 2.816 -0.1718 0.6541 -2.2779 34751TIP3 H269359 4.631 6.589 2.791 -0.5081 0.9093 -2.2955 34752TIP3 OH269360 10.354 1.219 9.582 -0.4805 0.1615 0.0311 34752TIP3 H169361 10.368 1.127 9.601 0.4667 0.0547 -1.1093 34752TIP3 H269362 10.307 1.220 9.499 -0.9663 0.7020 0.3017 34753TIP3 OH269363 7.803 4.546 8.802 0.0364 0.0438 0.4299 34753TIP3 H169364 7.800 4.613 8.734 -1.1545 -0.0029 0.4050 34753TIP3 H269365 7.719 4.500 8.793 0.2074 -0.4838 1.4056 34754TIP3 OH269366 9.416 2.622 1.959 0.1138 -1.0403 -0.4238 34754TIP3 H169367 9.379 2.699 1.918 -0.7805 0.6086 3.0858 34754TIP3 H269368 9.511 2.630 1.945 0.2506 1.8043 1.3163 34755TIP3 OH269369 2.302 2.508 10.564 0.1015 0.5658 -0.6947 34755TIP3 H169370 2.375 2.554 10.523 -0.6194 -0.0628 -2.8276 34755TIP3 H269371 2.328 2.416 10.563 0.0812 0.5399 0.3389 34756TIP3 OH269372 10.943 9.287 13.355 0.1655 -0.1247 -0.4226 34756TIP3 H169373 10.998 9.361 13.331 0.0353 0.1032 -0.0360 34756TIP3 H269374 10.861 9.302 13.308 0.2482 -0.1876 -0.5877 34757TIP3 OH269375 10.314 8.218 8.387 -0.5702 -0.1610 0.3548 34757TIP3 H169376 10.319 8.155 8.459 -1.6625 -1.4779 -0.6699 34757TIP3 H269377 10.242 8.186 8.332 1.3775 -0.2815 -2.3132 34758TIP3 OH269378 8.339 0.383 9.313 0.8482 -0.1956 -0.1817 34758TIP3 H169379 8.334 0.446 9.241 -0.1019 -0.0708 -0.0236 34758TIP3 H269380 8.374 0.303 9.273 -0.3532 -0.3609 -0.9701 34759TIP3 OH269381 0.806 3.242 14.091 -0.1927 0.7390 0.3634 34759TIP3 H169382 0.723 3.205 14.122 -0.2314 -0.1159 -0.6981 34759TIP3 H269383 0.851 3.169 14.050 2.0223 0.6829 2.6382 34760TIP3 OH269384 6.014 5.494 3.023 -0.1316 -0.2411 -0.0878 34760TIP3 H169385 5.990 5.435 2.951 -0.1758 0.2190 -0.4558 34760TIP3 H269386 6.104 5.521 3.003 -0.1864 -0.0189 -0.0315 34761TIP3 OH269387 0.173 1.735 14.063 -0.6127 0.5903 0.0028 34761TIP3 H169388 0.207 1.820 14.093 1.1895 -0.2718 0.5121 34761TIP3 H269389 0.214 1.671 14.121 -1.5832 -0.6862 -0.6782 34762TIP3 OH269390 1.090 1.288 12.107 0.2038 0.0778 -0.4639 34762TIP3 H169391 1.138 1.366 12.136 0.2359 -0.3321 0.6274 34762TIP3 H269392 0.998 1.311 12.118 0.1015 0.7384 -2.2367 34763TIP3 OH269393 2.561 8.304 10.626 -0.2422 -0.2083 -0.6724 34763TIP3 H169394 2.496 8.311 10.696 -1.3715 -1.2237 -1.5864 34763TIP3 H269395 2.598 8.392 10.619 -1.3391 0.3339 0.0363 34764TIP3 OH269396 8.787 3.105 4.613 0.2047 0.3364 0.6704 34764TIP3 H169397 8.696 3.093 4.589 0.4690 1.3316 -0.9934 34764TIP3 H269398 8.818 3.174 4.555 2.6523 -1.5802 -0.4835 34765TIP3 OH269399 3.720 0.944 3.279 -0.5667 -0.0141 0.4562 34765TIP3 H169400 3.757 0.972 3.196 -2.7092 1.2729 -0.1459 34765TIP3 H269401 3.715 1.024 3.332 -0.6113 -0.5320 1.2575 34766TIP3 OH269402 10.880 7.923 10.259 0.3437 -0.7847 0.2091 34766TIP3 H169403 10.938 7.877 10.319 0.0826 -1.2417 0.1105 34766TIP3 H269404 10.822 7.856 10.224 -0.4591 -0.2896 0.5398 34767TIP3 OH269405 6.050 11.952 12.651 0.3103 -0.1934 -0.8721 34767TIP3 H169406 5.982 11.997 12.600 0.4249 0.2409 -0.6455 34767TIP3 H269407 6.112 11.921 12.585 1.2331 1.6457 -0.9387 34768TIP3 OH269408 6.406 9.244 12.374 0.2472 0.1232 -0.1068 34768TIP3 H169409 6.459 9.210 12.302 -0.3821 0.9944 -1.0068 34768TIP3 H269410 6.459 9.230 12.452 -0.4671 -4.2094 -0.1239 34769TIP3 OH269411 8.163 3.968 0.868 0.5213 -0.1943 0.0545 34769TIP3 H169412 8.089 3.952 0.926 0.7934 -0.6850 0.2727 34769TIP3 H269413 8.144 4.052 0.826 0.5896 0.4283 1.2441 34770TIP3 OH269414 3.441 11.977 9.509 -0.6042 0.0564 0.0688 34770TIP3 H169415 3.416 11.951 9.597 -0.4966 0.0561 0.0998 34770TIP3 H269416 3.359 12.003 9.467 -0.9020 -1.4572 -0.3370 34771TIP3 OH269417 10.670 8.521 9.975 0.2099 -0.0863 -0.3721 34771TIP3 H169418 10.715 8.548 10.055 -0.1528 -1.2695 0.2541 34771TIP3 H269419 10.666 8.426 9.981 -1.7701 -0.0742 -0.7354 34772TIP3 OH269420 5.834 3.913 5.117 -0.3129 0.0964 0.5799 34772TIP3 H169421 5.904 3.849 5.106 0.4283 0.8813 0.5814 34772TIP3 H269422 5.754 3.861 5.124 0.1790 -0.7883 -0.1833 34773TIP3 OH269423 7.474 6.264 13.904 0.2508 -0.3103 0.3476 34773TIP3 H169424 7.517 6.314 13.974 0.4574 -0.2537 0.1820 34773TIP3 H269425 7.520 6.291 13.824 -0.3070 -0.0104 0.1258 34774TIP3 OH269426 6.093 7.277 3.130 -0.6399 0.3734 0.7431 34774TIP3 H169427 6.083 7.183 3.144 -0.4580 0.2212 -0.0856 34774TIP3 H269428 6.137 7.284 3.046 -0.9361 1.2090 0.6477 34775TIP3 OH269429 6.561 7.753 12.224 -0.1402 -0.3875 -0.2745 34775TIP3 H169430 6.613 7.707 12.158 1.0969 1.2641 -0.5321 34775TIP3 H269431 6.489 7.793 12.174 0.2532 0.0677 -0.4896 34776TIP3 OH269432 0.047 6.951 13.032 -0.4577 0.5261 0.7709 34776TIP3 H169433 0.083 6.863 13.019 -0.3317 0.5142 1.2106 34776TIP3 H269434 12.218 6.937 13.058 -0.6975 0.5504 -0.0110 34777TIP3 OH269435 9.950 0.544 3.236 -0.1250 0.4403 -0.1884 34777TIP3 H169436 9.957 0.534 3.331 -1.2639 -0.6084 -0.1992 34777TIP3 H269437 9.857 0.554 3.219 -0.1114 -0.9722 -1.3240 34778TIP3 OH269438 7.540 4.628 9.810 -0.3290 -0.2298 -0.3217 34778TIP3 H169439 7.547 4.663 9.899 -0.9713 -2.9178 0.8767 34778TIP3 H269440 7.630 4.615 9.781 -0.0770 1.9500 -0.6863 34779TIP3 OH269441 10.319 7.262 9.932 -0.0142 0.3922 0.1525 34779TIP3 H169442 10.261 7.338 9.924 -0.2505 0.1674 -0.2955 34779TIP3 H269443 10.378 7.269 9.857 -0.0106 0.1557 0.1328 34780TIP3 OH269444 3.904 11.938 1.501 -0.2169 -0.3982 0.2189 34780TIP3 H169445 3.964 11.987 1.557 0.4843 -0.0867 -0.7713 34780TIP3 H269446 3.853 12.005 1.456 -0.7610 -0.6444 0.4661 34781TIP3 OH269447 0.686 3.483 10.699 -0.1585 0.0653 0.3187 34781TIP3 H169448 0.687 3.395 10.736 -0.9000 0.1997 0.6673 34781TIP3 H269449 0.613 3.483 10.637 0.2503 0.2427 -0.1780 34782TIP3 OH269450 11.745 9.264 13.281 -0.1378 0.0518 0.0512 34782TIP3 H169451 11.828 9.255 13.234 0.0042 0.5385 0.2064 34782TIP3 H269452 11.684 9.209 13.231 0.1745 0.0237 -0.3085 34783TIP3 OH269453 1.384 1.361 3.528 0.3350 0.7475 -0.1910 34783TIP3 H169454 1.356 1.374 3.437 -0.4745 -1.0261 -0.2544 34783TIP3 H269455 1.307 1.381 3.580 1.0160 2.4924 0.1950 34784TIP3 OH269456 5.018 4.292 4.539 -0.3638 0.0270 0.4261 34784TIP3 H169457 4.999 4.235 4.613 -2.3384 1.0651 0.7773 34784TIP3 H269458 4.942 4.351 4.533 0.8965 1.6311 -0.8445 34785TIP3 OH269459 12.103 0.866 11.932 -0.1452 -0.4513 0.3500 34785TIP3 H169460 12.179 0.831 11.980 1.0398 1.0821 -0.3280 34785TIP3 H269461 12.034 0.872 11.999 -0.2522 -3.3600 0.6431 34786TIP3 OH269462 7.070 11.217 0.830 -0.0558 0.2602 -0.3728 34786TIP3 H169463 7.080 11.253 0.918 -0.9318 0.1950 -0.2390 34786TIP3 H269464 7.045 11.126 0.845 0.6424 0.0086 -0.7023 34787TIP3 OH269465 0.456 0.659 11.190 -0.2022 0.2183 -0.0793 34787TIP3 H169466 0.472 0.658 11.096 -2.1053 0.8759 -0.4433 34787TIP3 H269467 0.433 0.568 11.211 1.5871 -0.2375 0.0446 34788TIP3 OH269468 0.207 9.664 3.244 0.2336 -0.2569 0.2967 34788TIP3 H169469 0.209 9.614 3.162 -1.4800 -1.6422 1.0230 34788TIP3 H269470 0.186 9.599 3.311 -0.6784 1.2209 1.5092 34789TIP3 OH269471 0.677 8.588 10.463 -0.1642 0.0623 0.2848 34789TIP3 H169472 0.691 8.674 10.424 -0.8066 -0.1603 -0.4521 34789TIP3 H269473 0.584 8.571 10.451 0.0654 -0.9922 -0.0972 34790TIP3 OH269474 8.049 9.132 11.708 0.1726 -0.1208 -0.4022 34790TIP3 H169475 8.029 9.205 11.650 -1.0117 -0.3052 -0.2666 34790TIP3 H269476 8.107 9.169 11.774 -0.4048 0.7095 -0.3444 34791TIP3 OH269477 4.873 3.052 3.020 0.0747 0.6086 -0.2065 34791TIP3 H169478 4.899 3.105 3.094 0.8396 0.1715 -0.1495 34791TIP3 H269479 4.786 3.021 3.042 0.2525 0.5674 0.4628 34792TIP3 OH269480 5.678 9.363 3.407 0.7334 0.8040 0.1215 34792TIP3 H169481 5.582 9.372 3.402 0.7326 0.6408 -0.1809 34792TIP3 H269482 5.699 9.298 3.339 0.9052 -0.1939 1.0947 34793TIP3 OH269483 6.760 11.482 3.655 0.1663 0.5503 -0.1269 34793TIP3 H169484 6.728 11.515 3.739 1.8118 -0.7042 1.0666 34793TIP3 H269485 6.740 11.388 3.656 -0.0246 0.5602 -1.2556 34794TIP3 OH269486 6.399 2.744 9.901 0.7928 0.3153 0.5748 34794TIP3 H169487 6.463 2.705 9.961 1.1223 0.2984 0.2236 34794TIP3 H269488 6.414 2.697 9.818 1.4158 1.3962 0.0529 34795TIP3 OH269489 3.004 6.065 5.777 -0.2992 -0.0443 0.3525 34795TIP3 H169490 3.091 6.057 5.817 -0.2378 0.6752 0.3932 34795TIP3 H269491 2.988 5.980 5.736 0.8119 0.0887 -0.4173 34796TIP3 OH269492 9.056 1.098 0.591 0.4099 -0.1883 -0.1336 34796TIP3 H169493 9.121 1.038 0.627 0.1549 -0.8629 -0.7784 34796TIP3 H269494 8.972 1.056 0.610 0.1822 0.3825 0.1585 34797TIP3 OH269495 12.000 8.661 3.073 0.1264 0.2282 -0.0763 34797TIP3 H169496 12.037 8.591 3.019 1.0336 -0.1983 1.0515 34797TIP3 H269497 11.981 8.619 3.157 0.8439 1.3519 0.6758 34798TIP3 OH269498 1.244 7.208 12.048 -0.2461 -0.5351 0.1173 34798TIP3 H169499 1.242 7.283 12.107 -1.8856 0.2481 -0.8438 34798TIP3 H269500 1.280 7.137 12.100 0.7896 0.7611 1.2429 34799TIP3 OH269501 11.238 10.560 4.091 -0.7895 -0.3844 -0.0793 34799TIP3 H169502 11.246 10.485 4.151 -1.9925 -1.2735 -0.9752 34799TIP3 H269503 11.323 10.603 4.095 -0.3825 -1.2391 1.1969 34800TIP3 OH269504 10.558 9.937 0.799 -0.2068 0.1660 -0.7563 34800TIP3 H169505 10.616 9.980 0.862 0.4980 0.5297 -1.6304 34800TIP3 H269506 10.550 9.847 0.832 0.7885 0.1345 -0.5561 34801TIP3 OH269507 6.114 8.700 11.690 -0.3231 0.5252 0.4670 34801TIP3 H169508 6.079 8.788 11.678 0.5678 0.7957 -0.2405 34801TIP3 H269509 6.209 8.710 11.681 -0.2053 -0.4909 0.4341 34802TIP3 OH269510 8.663 2.845 4.460 -0.3026 -0.0587 0.1877 34802TIP3 H169511 8.744 2.824 4.412 0.0360 0.5905 0.4594 34802TIP3 H269512 8.600 2.869 4.392 0.1954 0.9290 0.0524 34803TIP3 OH269513 8.616 9.009 0.487 0.2140 0.3481 0.3983 34803TIP3 H169514 8.661 8.994 0.571 -1.1624 0.8884 1.2555 34803TIP3 H269515 8.579 9.097 0.495 -0.6977 0.0554 -0.4262 34804TIP3 OH269516 6.891 3.998 10.230 0.4169 -0.0858 -0.0161 34804TIP3 H169517 6.806 3.956 10.222 0.4914 -0.7481 2.2010 34804TIP3 H269518 6.880 4.062 10.300 1.9157 -0.7198 0.8405 34805TIP3 OH269519 12.037 7.409 12.763 0.2792 0.3043 -0.3891 34805TIP3 H169520 12.108 7.402 12.699 0.4717 0.4275 -0.1932 34805TIP3 H269521 11.957 7.399 12.712 0.4617 -1.1435 -0.4366 34806TIP3 OH269522 1.467 2.412 2.060 -0.2518 -0.1363 0.4699 34806TIP3 H169523 1.419 2.444 1.984 1.3880 -0.1265 -0.5924 34806TIP3 H269524 1.438 2.321 2.070 1.5942 -1.1042 -1.9930 34807TIP3 OH269525 7.557 1.847 13.047 -0.1567 0.4713 -0.3806 34807TIP3 H169526 7.539 1.937 13.020 0.0635 -0.0327 -2.3463 34807TIP3 H269527 7.502 1.793 12.990 0.6586 -0.6841 -0.1022 34808TIP3 OH269528 2.598 1.201 4.071 0.6757 0.4591 0.1054 34808TIP3 H169529 2.647 1.133 4.023 0.0193 0.0416 0.0235 34808TIP3 H269530 2.580 1.162 4.156 2.7282 1.5687 1.1380 34809TIP3 OH269531 1.147 0.068 13.369 -0.4060 -0.0915 -0.2581 34809TIP3 H169532 1.211 0.139 13.366 0.3564 -0.7901 -1.3837 34809TIP3 H269533 1.070 0.103 13.323 -0.0266 0.0035 -0.8267 34810TIP3 OH269534 3.615 5.261 8.829 0.4651 -0.0790 0.4368 34810TIP3 H169535 3.583 5.225 8.746 2.0314 2.3344 -1.3803 34810TIP3 H269536 3.537 5.293 8.873 -0.2136 0.7433 -1.2639 34811TIP3 OH269537 10.772 6.828 2.122 0.0431 0.0693 0.0796 34811TIP3 H169538 10.683 6.859 2.142 -0.1197 0.7401 -1.5004 34811TIP3 H269539 10.775 6.824 2.026 1.6647 -0.1254 0.1086 34812TIP3 OH269540 5.604 0.450 1.019 -0.4833 0.5377 0.4894 34812TIP3 H169541 5.654 0.524 1.052 -0.2715 0.3432 0.6042 34812TIP3 H269542 5.663 0.375 1.027 -0.0125 0.6634 -1.3376 34813TIP3 OH269543 7.099 6.712 13.283 -0.1693 -0.4680 -0.2631 34813TIP3 H169544 7.139 6.625 13.286 2.5853 0.6974 -0.1269 34813TIP3 H269545 7.112 6.742 13.194 1.5306 0.8780 0.3858 34814TIP3 OH269546 11.446 1.125 2.375 0.2622 0.3089 -0.6587 34814TIP3 H169547 11.381 1.069 2.416 0.7576 0.9083 1.0307 34814TIP3 H269548 11.465 1.192 2.441 1.6257 0.9054 -1.6067 34815TIP3 OH269549 8.251 6.958 11.099 0.2192 0.3621 -0.7584 34815TIP3 H169550 8.272 7.050 11.112 0.3005 0.1124 1.0626 34815TIP3 H269551 8.335 6.915 11.085 0.1739 0.5633 -1.6824 34816TIP3 OH269552 3.494 4.232 13.595 0.3093 0.5461 0.2881 34816TIP3 H169553 3.532 4.146 13.612 -1.9486 -0.6151 -0.0821 34816TIP3 H269554 3.494 4.276 13.680 0.9152 -0.0582 0.6064 34817TIP3 OH269555 3.674 4.080 1.537 -0.0378 0.0489 -0.5697 34817TIP3 H169556 3.604 4.144 1.545 1.2498 1.5817 -1.1075 34817TIP3 H269557 3.747 4.128 1.500 0.7737 -1.9136 -1.6866 34818TIP3 OH269558 1.664 11.170 14.196 0.0530 -0.3574 -0.7649 34818TIP3 H169559 1.714 11.205 0.038 -1.7971 -0.9431 0.8088 34818TIP3 H269560 1.703 11.085 14.179 -0.3725 -0.8231 0.4703 34819TIP3 OH269561 10.064 8.253 2.993 0.2532 0.4272 0.1460 34819TIP3 H169562 9.968 8.246 2.989 0.2831 -0.6377 0.9026 34819TIP3 H269563 10.083 8.338 2.954 -1.0344 0.8400 0.3525 34820TIP3 OH269564 1.566 2.998 9.620 0.1575 0.3984 0.4808 34820TIP3 H169565 1.494 2.966 9.674 -0.2158 -0.0374 -0.2544 34820TIP3 H269566 1.598 2.920 9.573 0.9508 0.6306 0.6145 34821TIP3 OH269567 9.033 3.732 11.300 -0.1300 0.1502 -0.2403 34821TIP3 H169568 9.086 3.673 11.246 -0.7974 0.4519 -1.2598 34821TIP3 H269569 9.048 3.702 11.390 1.6139 0.1268 -0.5137 34822TIP3 OH269570 7.308 7.172 9.586 -0.3535 -0.6549 -0.2903 34822TIP3 H169571 7.272 7.083 9.585 -0.6331 -0.5722 0.9486 34822TIP3 H269572 7.372 7.172 9.515 -0.2802 -1.8863 -0.2539 34823TIP3 OH269573 8.596 9.094 4.817 0.4257 -0.3519 0.2168 34823TIP3 H169574 8.690 9.078 4.817 0.3918 -0.5827 0.9196 34823TIP3 H269575 8.556 9.007 4.815 0.2325 -0.2769 0.6501 34824TIP3 OH269576 10.549 11.561 9.096 -0.7614 -0.2236 0.4075 34824TIP3 H169577 10.594 11.566 9.012 -0.4756 0.8177 0.6078 34824TIP3 H269578 10.476 11.501 9.080 0.2250 -1.3272 -0.1235 34825TIP3 OH269579 7.700 7.446 11.631 0.1151 -0.3185 0.2321 34825TIP3 H169580 7.622 7.470 11.582 1.5569 -1.3610 -2.8373 34825TIP3 H269581 7.723 7.359 11.598 3.6463 0.7581 -0.5128 34826TIP3 OH269582 2.434 3.475 2.100 0.6467 0.2477 -0.0785 34826TIP3 H169583 2.458 3.565 2.121 0.6186 0.1246 0.4820 34826TIP3 H269584 2.402 3.439 2.182 -0.0799 -0.0386 -0.4859 34827TIP3 OH269585 3.467 1.181 2.147 -0.4725 0.3773 0.3868 34827TIP3 H169586 3.419 1.244 2.201 -3.3762 -0.4811 -0.9964 34827TIP3 H269587 3.399 1.129 2.104 1.7523 -1.2956 -1.3756 34828TIP3 OH269588 2.995 10.363 9.038 -0.1104 -0.1038 0.5305 34828TIP3 H169589 3.055 10.427 9.075 0.1075 0.4799 -0.7752 34828TIP3 H269590 3.046 10.282 9.033 0.0438 -0.0326 0.9098 34829TIP3 OH269591 1.486 8.641 12.587 -0.4952 -0.0849 -0.4302 34829TIP3 H169592 1.524 8.580 12.650 3.3400 0.7589 -1.7009 34829TIP3 H269593 1.443 8.584 12.522 0.1477 -1.2346 0.1214 34830TIP3 OH269594 11.820 1.250 0.532 0.6686 -0.7857 0.0541 34830TIP3 H169595 11.750 1.218 0.589 0.0929 -1.1382 -0.8222 34830TIP3 H269596 11.876 1.302 0.589 -0.8038 0.2541 0.6051 34831TIP3 OH269597 2.530 3.774 10.569 -0.5248 0.4652 -0.2130 34831TIP3 H169598 2.498 3.844 10.625 -4.5656 -2.2021 1.2469 34831TIP3 H269599 2.459 3.756 10.508 1.8815 0.0166 -3.1720 34832TIP3 OH269600 7.924 7.026 13.811 -0.8630 -0.1156 -0.3659 34832TIP3 H169601 8.003 6.974 13.793 -0.2199 0.8789 -0.5164 34832TIP3 H269602 7.865 7.005 13.739 -0.0908 0.3400 -1.1565 34833TIP3 OH269603 1.109 9.022 9.372 -0.0652 -0.0077 -0.1753 34833TIP3 H169604 1.026 8.987 9.341 -0.2135 -0.0221 0.2399 34833TIP3 H269605 1.091 9.113 9.394 -0.1720 -0.2208 0.6694 34834TIP3 OH269606 7.605 11.852 11.373 -0.1769 -0.3081 -0.3810 34834TIP3 H169607 7.657 11.780 11.408 -0.4429 0.3898 1.5852 34834TIP3 H269608 7.670 11.915 11.342 0.0827 -0.8324 -0.9086 34835TIP3 OH269609 6.184 2.659 12.911 0.0816 -0.0678 -0.0120 34835TIP3 H169610 6.171 2.636 12.819 0.3809 -0.9684 0.1664 34835TIP3 H269611 6.148 2.585 12.960 -0.6069 0.6568 0.6206 34836TIP3 OH269612 7.404 5.625 13.384 0.5720 -0.1589 0.4030 34836TIP3 H169613 7.331 5.676 13.418 -0.4338 -0.9577 -0.4910 34836TIP3 H269614 7.363 5.560 13.326 1.9414 -0.9727 0.3074 34837TIP3 OH269615 4.593 9.863 11.741 0.3347 0.1117 -1.1294 34837TIP3 H169616 4.500 9.889 11.743 -0.5171 -2.4576 -2.2799 34837TIP3 H269617 4.612 9.836 11.830 -0.1306 0.3851 -0.9413 34838TIP3 OH269618 0.893 2.371 13.272 0.1252 0.3551 0.4708 34838TIP3 H169619 0.928 2.282 13.283 -0.8215 0.2364 3.2536 34838TIP3 H269620 0.810 2.357 13.225 0.3511 -0.1500 0.2084 34839TIP3 OH269621 4.154 5.564 0.121 -0.6918 -0.0168 0.4797 34839TIP3 H169622 4.122 5.477 0.098 -0.4258 0.3502 -1.4740 34839TIP3 H269623 4.245 5.552 0.144 -1.0464 -0.4495 1.7088 34840TIP3 OH269624 7.240 6.027 13.535 0.1425 0.3136 -0.4146 34840TIP3 H169625 7.289 5.948 13.560 -1.0769 -0.5735 -0.7060 34840TIP3 H269626 7.246 6.084 13.612 -0.5254 -0.8588 0.5424 34841TIP3 OH269627 12.048 6.915 10.260 0.7629 -0.3251 -0.0375 34841TIP3 H169628 12.020 6.858 10.332 0.7089 0.6484 0.7271 34841TIP3 H269629 12.113 6.863 10.213 2.9841 -0.0087 2.3972 34842TIP3 OH269630 5.893 8.027 1.278 0.8519 0.4475 0.3579 34842TIP3 H169631 5.984 8.004 1.258 0.2025 -3.0789 0.6766 34842TIP3 H269632 5.846 8.011 1.197 0.0912 -1.0597 1.0544 34843TIP3 OH269633 11.911 8.866 13.205 0.7845 -0.2221 0.1653 34843TIP3 H169634 11.845 8.861 13.274 -0.7259 -0.6743 -1.2421 34843TIP3 H269635 11.884 8.941 13.153 0.9565 -0.8386 -0.8303 34844TIP3 OH269636 11.071 0.737 12.768 -0.0328 0.1650 -0.1712 34844TIP3 H169637 11.151 0.706 12.726 -0.5010 -0.1365 -0.8535 34844TIP3 H269638 11.101 0.799 12.834 0.6973 0.9277 -1.2039 34845TIP3 OH269639 10.000 6.203 1.128 -0.1015 0.6114 0.9381 34845TIP3 H169640 10.074 6.233 1.181 -1.2010 1.3020 2.1348 34845TIP3 H269641 9.936 6.172 1.192 -1.2149 0.8706 -0.0213 34846TIP3 OH269642 8.365 11.780 9.101 0.6748 0.0410 0.0481 34846TIP3 H169643 8.399 11.709 9.155 0.9361 -0.4823 -0.7768 34846TIP3 H269644 8.309 11.737 9.037 -0.7126 0.7948 0.7175 34847TIP3 OH269645 4.101 4.748 11.380 -0.0065 -0.1425 0.1152 34847TIP3 H169646 4.059 4.700 11.309 -0.4778 1.2004 -0.5323 34847TIP3 H269647 4.035 4.754 11.448 -0.1069 0.0099 0.0041 34848TIP3 OH269648 3.894 8.340 11.823 0.6294 -0.1603 0.5860 34848TIP3 H169649 3.917 8.404 11.756 0.5281 0.4174 1.1014 34848TIP3 H269650 3.859 8.391 11.895 -0.4804 -0.8699 0.5840 34849TIP3 OH269651 0.031 11.616 3.956 0.5572 -0.2361 -0.0589 34849TIP3 H169652 0.087 11.538 3.949 0.9261 0.0912 -0.9846 34849TIP3 H269653 12.213 11.585 4.000 0.5511 -1.2204 -0.7245 34850TIP3 OH269654 2.433 4.804 0.791 -0.2557 -0.1101 0.4649 34850TIP3 H169655 2.355 4.801 0.736 -0.6689 1.9463 0.8487 34850TIP3 H269656 2.453 4.898 0.800 1.3436 -0.5150 1.6480 34851TIP3 OH269657 3.291 10.437 0.827 -0.1966 0.4419 0.0500 34851TIP3 H169658 3.272 10.345 0.849 -1.1321 0.6241 0.0479 34851TIP3 H269659 3.252 10.449 0.741 2.6847 -0.0169 -1.4503 34852TIP3 OH269660 9.651 9.652 9.545 0.3879 -0.1349 0.2547 34852TIP3 H169661 9.739 9.614 9.539 -0.2078 -1.4517 -0.6179 34852TIP3 H269662 9.602 9.609 9.476 -0.4229 2.0972 -0.6487 34853TIP3 OH269663 2.860 0.844 9.013 -0.0720 0.6625 0.8481 34853TIP3 H169664 2.898 0.812 9.094 1.5540 1.5631 0.4999 34853TIP3 H269665 2.817 0.926 9.036 -0.4994 0.4079 0.9687 34854TIP3 OH269666 5.921 6.356 0.830 -0.5316 -0.2281 0.1172 34854TIP3 H169667 5.908 6.443 0.792 2.0371 1.7193 3.1834 34854TIP3 H269668 5.857 6.350 0.901 -0.0961 -0.4428 0.5007 34855TIP3 OH269669 4.558 11.601 3.767 0.0866 0.7545 0.3163 34855TIP3 H169670 4.557 11.506 3.774 0.0161 0.8217 1.4811 34855TIP3 H269671 4.517 11.620 3.683 2.2450 -0.3073 -1.0473 34856TIP3 OH269672 10.992 5.741 1.876 0.3791 0.0305 -1.3144 34856TIP3 H169673 11.042 5.706 1.950 0.9853 -0.7232 -2.0558 34856TIP3 H269674 11.001 5.836 1.884 1.2000 -0.0691 -0.9375 34857TIP3 OH269675 6.208 2.380 3.923 0.2642 -0.4470 -0.3451 34857TIP3 H169676 6.112 2.387 3.924 0.1030 -2.2300 0.8628 34857TIP3 H269677 6.230 2.347 4.010 1.8184 -1.7475 -1.1867 34858TIP3 OH269678 2.931 9.344 12.709 0.0147 -0.3467 0.5113 34858TIP3 H169679 2.986 9.366 12.634 -0.0153 -2.1565 -0.0728 34858TIP3 H269680 2.984 9.282 12.760 -0.7963 -0.7458 0.8796 34859TIP3 OH269681 9.384 3.796 3.832 -0.1057 0.4379 0.4358 34859TIP3 H169682 9.311 3.857 3.827 -0.2833 0.2442 0.6428 34859TIP3 H269683 9.344 3.712 3.855 0.2062 0.3798 0.7678 34860TIP3 OH269684 2.333 4.653 3.415 0.1864 0.0816 -0.3776 34860TIP3 H169685 2.275 4.724 3.388 -1.0750 -1.4416 -1.8374 34860TIP3 H269686 2.380 4.629 3.336 0.6141 -0.7007 0.1051 34861TIP3 OH269687 7.536 5.884 13.363 0.0966 -0.3243 -0.3013 34861TIP3 H169688 7.520 5.825 13.289 -1.0583 0.3508 -0.6131 34861TIP3 H269689 7.551 5.826 13.437 0.7558 -1.0103 -0.9477 34862TIP3 OH269690 7.103 11.208 1.674 -0.2245 -0.6290 0.5188 34862TIP3 H169691 7.142 11.275 1.730 -0.1367 -0.0222 -0.2518 34862TIP3 H269692 7.171 11.141 1.665 0.3361 0.0066 -0.1064 34863TIP3 OH269693 7.987 12.053 12.782 -0.2740 -0.8489 -0.6952 34863TIP3 H169694 8.013 12.057 12.691 0.5710 -1.8365 -0.5104 34863TIP3 H269695 7.908 11.999 12.782 -1.6946 1.1148 -1.1001 34864TIP3 OH269696 0.576 10.582 12.243 0.3767 0.5770 -0.0821 34864TIP3 H169697 0.642 10.540 12.187 1.8299 1.9452 0.5275 34864TIP3 H269698 0.575 10.530 12.323 3.8173 2.7235 1.6138 34865TIP3 OH269699 3.799 11.957 3.526 -0.2821 0.7342 0.4942 34865TIP3 H169700 3.872 11.953 3.464 -1.5958 0.1719 -1.0986 34865TIP3 H269701 3.779 12.050 3.534 0.4812 0.8830 0.8315 34866TIP3 OH269702 5.512 2.331 3.799 0.4682 0.0879 0.0735 34866TIP3 H169703 5.432 2.293 3.837 0.4996 0.4584 0.5083 34866TIP3 H269704 5.558 2.255 3.763 0.4618 -0.2798 0.8175 34867TIP3 OH269705 7.115 3.936 13.008 -0.4187 -0.7739 -0.4347 34867TIP3 H169706 7.157 4.021 13.025 1.3110 -1.6559 -0.1363 34867TIP3 H269707 7.166 3.898 12.936 1.5795 -3.3236 2.0841 34868TIP3 OH269708 2.444 4.339 13.627 -0.0490 -0.0384 -0.6923 34868TIP3 H169709 2.498 4.415 13.651 -1.0067 0.4152 0.1416 34868TIP3 H269710 2.477 4.268 13.682 1.8808 -0.6950 -2.5772 34869TIP3 OH269711 3.106 8.896 0.428 0.0498 -0.3344 0.4417 34869TIP3 H169712 3.171 8.895 0.358 -0.8610 -5.0216 -0.6692 34869TIP3 H269713 3.022 8.897 0.382 -0.5842 -0.8278 1.5586 34870TIP3 OH269714 10.422 3.638 3.060 0.2293 0.8186 0.1324 34870TIP3 H169715 10.456 3.560 3.105 1.7619 0.9177 -0.7899 34870TIP3 H269716 10.327 3.628 3.063 0.3850 -0.7215 0.6837 34871TIP3 OH269717 5.272 9.246 2.493 -0.1194 1.0860 -0.7253 34871TIP3 H169718 5.329 9.323 2.498 0.7256 0.5259 -1.3525 34871TIP3 H269719 5.329 9.177 2.459 -0.1872 -0.4424 1.9467 34872TIP3 OH269720 4.956 0.300 11.204 -0.5595 -0.5508 0.6103 34872TIP3 H169721 4.931 0.229 11.145 1.0372 -0.5758 -0.0961 34872TIP3 H269722 4.921 0.379 11.163 -1.2701 -0.7872 0.7486 34873TIP3 OH269723 11.685 3.927 0.303 -0.5571 -0.0181 -0.4418 34873TIP3 H169724 11.665 3.981 0.226 -1.3768 0.4660 0.1075 34873TIP3 H269725 11.616 3.946 0.365 -1.5974 -2.5979 -0.6624 34874TIP3 OH269726 11.618 2.833 3.833 -0.2303 0.4332 -0.7611 34874TIP3 H169727 11.589 2.855 3.922 0.5183 0.7029 -0.5723 34874TIP3 H269728 11.650 2.743 3.841 1.4146 1.0087 -0.3333 34875TIP3 OH269729 12.173 2.962 10.462 -0.3656 0.5286 0.0011 34875TIP3 H169730 12.139 3.046 10.429 -2.2865 -0.3640 -0.4683 34875TIP3 H269731 12.215 2.922 10.386 1.0665 1.2768 0.3691 34876TIP3 OH269732 3.764 11.706 2.039 -0.6256 -0.2054 -0.1340 34876TIP3 H169733 3.762 11.699 1.943 -1.9234 3.7270 -0.5704 34876TIP3 H269734 3.688 11.760 2.060 -0.5525 -1.2287 3.2078 34877TIP3 OH269735 6.232 5.932 3.432 0.1170 0.1765 -0.6881 34877TIP3 H169736 6.321 5.897 3.426 -0.0174 -0.5842 1.0134 34877TIP3 H269737 6.183 5.862 3.476 -0.9549 1.1918 -0.2391 34878TIP3 OH269738 10.132 4.165 14.061 -0.3147 0.5755 0.4775 34878TIP3 H169739 10.227 4.161 14.057 -0.2159 1.6801 1.2622 34878TIP3 H269740 10.111 4.162 14.154 -1.1112 -0.5004 0.2826 34879TIP3 OH269741 11.155 6.135 13.889 -0.1944 -0.1034 -0.0468 34879TIP3 H169742 11.236 6.185 13.881 0.4238 -0.9202 0.7942 34879TIP3 H269743 11.112 6.145 13.804 1.7395 -1.2366 -1.2450 34880TIP3 OH269744 2.048 1.419 12.896 0.2020 -0.7123 0.2299 34880TIP3 H169745 2.030 1.472 12.819 1.4520 2.0968 1.7377 34880TIP3 H269746 1.966 1.372 12.913 -1.1786 1.1727 -0.8898 34881TIP3 OH269747 2.269 6.421 11.789 0.2083 -0.0500 -0.0527 34881TIP3 H169748 2.195 6.451 11.842 0.3007 -1.9915 1.2588 34881TIP3 H269749 2.265 6.476 11.710 -1.4899 1.1579 0.7972 34882TIP3 OH269750 1.852 8.158 9.789 0.6918 -0.8162 -0.2875 34882TIP3 H169751 1.768 8.191 9.820 1.5691 1.7700 -0.4270 34882TIP3 H269752 1.903 8.143 9.869 1.4430 1.6062 -0.2371 34883TIP3 OH269753 9.571 2.549 4.940 -0.3356 0.9552 -0.3720 34883TIP3 H169754 9.616 2.592 5.013 1.1151 -0.7736 -0.1897 34883TIP3 H269755 9.632 2.556 4.867 0.3249 -1.3622 -0.1397 34884TIP3 OH269756 4.745 1.789 6.017 -0.7511 0.0888 -0.4669 34884TIP3 H169757 4.833 1.812 5.988 -1.5323 2.0396 -1.4674 34884TIP3 H269758 4.712 1.868 6.059 -2.0024 -0.6274 -0.0389 34885TIP3 OH269759 7.911 8.526 3.270 -0.2893 0.4557 -0.1061 34885TIP3 H169760 7.937 8.606 3.316 -0.0136 0.0547 0.4563 34885TIP3 H269761 7.940 8.540 3.180 0.9140 0.4838 0.2617 34886TIP3 OH269762 4.276 7.102 9.675 0.1926 0.2501 -0.1309 34886TIP3 H169763 4.240 7.187 9.702 -0.0496 -0.5083 2.0680 34886TIP3 H269764 4.367 7.122 9.652 0.9574 0.7585 2.9086 34887TIP3 OH269765 9.495 5.577 12.150 -0.5224 -0.8682 -0.1025 34887TIP3 H169766 9.418 5.605 12.100 -1.5085 -1.3092 1.1055 34887TIP3 H269767 9.508 5.486 12.126 -1.6003 -1.3808 1.0976 34888TIP3 OH269768 1.764 3.707 12.965 -0.2557 0.1987 -1.0063 34888TIP3 H169769 1.732 3.627 13.008 -0.0505 1.0204 0.7632 34888TIP3 H269770 1.685 3.759 12.950 -0.2379 0.2678 -0.8600 34889TIP3 OH269771 5.204 1.464 0.507 -0.1945 -0.4945 -0.4993 34889TIP3 H169772 5.148 1.505 0.440 1.1248 0.5431 -0.9932 34889TIP3 H269773 5.246 1.391 0.461 0.7623 0.2586 -0.8352 34890TIP3 OH269774 10.352 6.336 3.807 -0.2462 -0.2695 -0.0066 34890TIP3 H169775 10.289 6.396 3.848 1.2687 1.4592 -0.0930 34890TIP3 H269776 10.299 6.261 3.780 -1.8648 0.0355 2.0393 34891TIP3 OH269777 4.589 1.759 13.905 0.1609 0.5438 0.3515 34891TIP3 H169778 4.523 1.760 13.836 1.2694 1.0722 -0.7399 34891TIP3 H269779 4.544 1.793 13.982 -1.1978 -0.3812 -0.0009 34892TIP3 OH269780 7.565 4.774 10.654 -0.2459 0.3296 -0.3336 34892TIP3 H169781 7.556 4.867 10.675 1.1925 0.6020 -0.8362 34892TIP3 H269782 7.652 4.766 10.616 -0.2284 -1.2870 -0.0258 34893TIP3 OH269783 3.264 3.603 2.651 0.5729 0.0278 0.5134 34893TIP3 H169784 3.352 3.629 2.678 1.1269 -1.8619 0.6515 34893TIP3 H269785 3.252 3.516 2.689 -1.6809 0.5670 1.1795 34894TIP3 OH269786 3.137 0.050 9.363 0.0467 -0.1968 0.6670 34894TIP3 H169787 3.192 0.088 9.431 1.8581 -3.1452 1.0573 34894TIP3 H269788 3.185 0.065 9.281 -1.4797 2.1802 0.1154 34895TIP3 OH269789 11.307 0.902 13.640 -0.8192 -0.1228 0.3615 34895TIP3 H169790 11.343 0.990 13.631 -2.1760 0.3277 -1.0788 34895TIP3 H269791 11.295 0.890 13.734 0.3873 0.7942 0.6533 34896TIP3 OH269792 4.181 3.647 2.993 0.2206 -0.4161 0.0166 34896TIP3 H169793 4.199 3.571 3.049 -0.5361 1.3070 2.7717 34896TIP3 H269794 4.194 3.614 2.904 -1.3215 -4.1379 0.9594 34897TIP3 OH269795 4.836 11.236 12.265 -0.3544 0.1327 0.3811 34897TIP3 H169796 4.911 11.222 12.322 -1.2267 1.7103 1.9978 34897TIP3 H269797 4.786 11.155 12.272 0.7678 -0.6397 -0.1306 34898TIP3 OH269798 5.261 6.935 0.093 -0.2544 0.5971 -0.3631 34898TIP3 H169799 5.205 6.882 0.150 0.1616 1.4866 0.9180 34898TIP3 H269800 5.206 6.955 0.017 -1.2809 0.4818 0.3289 34899TIP3 OH269801 0.349 10.084 9.920 0.1746 -0.2390 0.0174 34899TIP3 H169802 0.386 10.160 9.875 1.7634 -0.6752 0.5032 34899TIP3 H269803 0.310 10.120 10.000 -0.9901 0.3032 -0.7780 34900TIP3 OH269804 5.375 6.600 3.162 -0.0740 0.8985 -0.4243 34900TIP3 H169805 5.338 6.535 3.102 -0.2673 1.1055 -0.5306 34900TIP3 H269806 5.301 6.656 3.184 -0.8747 -1.0745 2.5998 34901TIP3 OH269807 9.831 5.764 2.997 0.4383 -0.2197 0.3488 34901TIP3 H169808 9.855 5.672 3.010 -1.2199 -0.8226 -0.5254 34901TIP3 H269809 9.764 5.781 3.063 -0.1141 -0.0147 -0.2507 34902TIP3 OH269810 9.481 12.254 2.325 -0.4060 0.2571 -0.5456 34902TIP3 H169811 9.408 0.053 2.308 -0.5424 0.1101 -0.4866 34902TIP3 H269812 9.526 12.248 2.241 -0.9163 -0.2544 -0.7929 34903TIP3 OH269813 4.909 5.048 10.507 0.2741 0.1004 1.1821 34903TIP3 H169814 4.869 5.122 10.554 -3.5168 -1.0889 0.2018 34903TIP3 H269815 4.904 5.074 10.415 -0.4274 -1.0164 0.8850 34904TIP3 OH269816 4.991 0.660 9.822 0.8223 0.5825 0.2639 34904TIP3 H169817 4.939 0.587 9.856 -0.0367 0.8661 -0.4255 34904TIP3 H269818 5.055 0.678 9.891 1.0479 -0.8136 0.4552 34905TIP3 OH269819 1.287 11.162 0.436 -0.0101 -0.3986 1.2145 34905TIP3 H169820 1.327 11.226 0.495 0.8606 0.0881 0.1304 34905TIP3 H269821 1.360 11.127 0.385 -0.8346 -0.0490 -0.2890 34906TIP3 OH269822 9.741 3.491 10.376 0.1690 -0.1179 0.5095 34906TIP3 H169823 9.835 3.473 10.387 0.1530 0.9214 2.7958 34906TIP3 H269824 9.710 3.419 10.320 2.0402 -1.3421 0.9398 34907TIP3 OH269825 3.876 4.255 14.201 -0.2234 0.2214 -0.6266 34907TIP3 H169826 3.811 4.260 0.037 1.1935 -2.1196 1.0190 34907TIP3 H269827 3.905 4.164 14.202 3.9136 1.3331 -0.3714 34908TIP3 OH269828 3.609 3.870 4.762 0.4066 0.7748 0.8850 34908TIP3 H169829 3.556 3.807 4.810 0.3459 1.0629 1.1966 34908TIP3 H269830 3.548 3.939 4.736 0.7735 1.5905 2.0595 34909TIP3 OH269831 8.298 0.975 1.131 0.1296 0.1102 0.1278 34909TIP3 H169832 8.268 1.032 1.203 -0.4349 0.5654 -0.4556 34909TIP3 H269833 8.391 0.962 1.148 -0.2540 -0.8890 1.6973 34910TIP3 OH269834 0.011 12.048 2.969 -0.1258 0.8688 -1.1924 34910TIP3 H169835 12.228 11.975 2.927 -0.3002 -0.1539 0.6650 34910TIP3 H269836 12.223 12.125 2.940 -0.1438 0.2390 -2.9184 34911TIP3 OH269837 2.213 9.206 1.973 -0.4095 0.0462 0.1456 34911TIP3 H169838 2.208 9.214 2.068 0.8381 0.6980 0.1757 34911TIP3 H269839 2.122 9.193 1.945 -0.6486 -1.6251 1.5301 34912TIP3 OH269840 5.903 5.775 12.566 -0.3147 -0.3395 -0.2589 34912TIP3 H169841 5.884 5.768 12.660 -1.4000 -1.1300 -0.5163 34912TIP3 H269842 5.988 5.733 12.556 1.2923 2.3831 0.7850 34913TIP3 OH269843 6.357 10.138 10.075 -0.2818 -0.4235 0.5360 34913TIP3 H169844 6.445 10.148 10.039 -0.7045 0.3126 -0.3253 34913TIP3 H269845 6.299 10.177 10.009 -1.1838 -0.1507 1.4587 34914TIP3 OH269846 2.557 2.177 9.107 0.5358 0.0741 0.2571 34914TIP3 H169847 2.635 2.133 9.073 1.7627 2.7261 -0.5924 34914TIP3 H269848 2.486 2.146 9.051 1.5018 -0.1220 -0.9007 34915TIP3 OH269849 4.747 10.065 0.866 0.0981 -0.1614 -0.1885 34915TIP3 H169850 4.717 9.986 0.821 -0.8114 0.1956 -0.2151 34915TIP3 H269851 4.695 10.070 0.945 -0.9099 1.1872 -0.8844 34916TIP3 OH269852 7.972 11.443 0.590 -1.1796 0.3218 0.2721 34916TIP3 H169853 8.067 11.441 0.574 -0.8131 1.0141 2.1742 34916TIP3 H269854 7.944 11.530 0.562 -0.9837 0.6443 1.0702 34917TIP3 OH269855 4.962 10.859 9.928 -0.0366 -0.6888 -0.4561 34917TIP3 H169856 4.939 10.777 9.973 -0.2896 -0.4524 -0.1512 34917TIP3 H269857 4.899 10.923 9.961 -0.9809 -0.7789 -2.0184 34918TIP3 OH269858 11.446 10.975 10.863 0.6817 0.0892 -0.0870 34918TIP3 H169859 11.466 11.055 10.814 0.8024 0.2373 0.2042 34918TIP3 H269860 11.393 10.923 10.802 -1.5120 1.4341 0.5505 34919TIP3 OH269861 5.630 6.217 11.219 -0.2093 -0.3585 -0.0787 34919TIP3 H169862 5.713 6.175 11.241 -0.1389 -0.1152 0.1260 34919TIP3 H269863 5.600 6.172 11.140 0.4009 -0.0538 -0.4804 34920TIP3 OH269864 7.720 9.038 13.268 -1.0726 0.0547 -1.0445 34920TIP3 H169865 7.693 9.006 13.182 -0.6945 -1.6382 -0.5518 34920TIP3 H269866 7.647 9.015 13.326 -0.3215 -0.9634 -0.4756 34921TIP3 OH269867 1.052 8.384 14.100 0.7375 -0.0209 -0.3629 34921TIP3 H169868 1.139 8.420 14.084 1.0256 0.0479 1.2274 34921TIP3 H269869 1.066 8.312 14.161 -0.4486 1.0772 1.3136 34922TIP3 OH269870 5.273 10.141 10.853 0.0539 -0.4289 0.0879 34922TIP3 H169871 5.272 10.234 10.833 0.8564 0.3784 3.2510 34922TIP3 H269872 5.184 10.122 10.884 -0.5224 -1.1171 -1.8458 34923TIP3 OH269873 7.113 4.589 8.884 -0.6891 -0.4594 0.6394 34923TIP3 H169874 7.150 4.562 8.800 -0.4342 0.6253 0.3930 34923TIP3 H269875 7.184 4.636 8.927 -0.3044 -2.2780 2.1354 34924TIP3 OH269876 1.545 1.632 10.514 0.2147 0.0750 -0.1821 34924TIP3 H169877 1.555 1.727 10.520 1.0773 0.2650 -3.3394 34924TIP3 H269878 1.495 1.618 10.434 3.0774 -2.2242 -1.7324 34925TIP3 OH269879 8.730 2.957 11.166 -0.0115 -0.1240 -0.1682 34925TIP3 H169880 8.745 3.051 11.175 -0.0213 -0.0152 -1.1355 34925TIP3 H269881 8.653 2.939 11.219 -0.0818 0.4431 -0.0773 34926TIP3 OH269882 8.298 4.064 11.050 0.5698 -0.5254 0.7577 34926TIP3 H169883 8.256 4.129 10.994 -3.0724 -1.8128 1.7191 34926TIP3 H269884 8.309 4.108 11.134 1.4913 -0.0860 0.4168 34927TIP3 OH269885 9.163 1.764 13.265 0.6277 -0.1150 -0.1181 34927TIP3 H169886 9.168 1.744 13.171 0.3316 -1.2390 0.0840 34927TIP3 H269887 9.179 1.858 13.270 0.5047 -0.0057 -1.3097 34928TIP3 OH269888 8.784 9.681 4.568 0.2706 0.0112 0.3907 34928TIP3 H169889 8.791 9.600 4.618 -0.5926 -0.1335 0.2816 34928TIP3 H269890 8.822 9.659 4.482 0.9282 0.0086 0.6724 34929TIP3 OH269891 5.289 3.454 3.076 -0.3949 0.4615 -0.4602 34929TIP3 H169892 5.221 3.388 3.086 -0.3251 0.2166 -1.4573 34929TIP3 H269893 5.339 3.425 3.000 1.6290 -0.0589 0.9870 34930TIP3 OH269894 2.280 1.688 9.801 0.1292 0.4374 0.4010 34930TIP3 H169895 2.360 1.677 9.748 1.2433 0.2304 2.0488 34930TIP3 H269896 2.277 1.610 9.856 -1.8827 -0.1162 -0.4233 34931TIP3 OH269897 9.096 4.913 13.048 -0.7298 0.1689 -0.3062 34931TIP3 H169898 9.094 4.938 12.955 0.2364 -1.4991 -0.8104 34931TIP3 H269899 9.164 4.846 13.054 -0.2703 0.7466 1.7661 34932TIP3 OH269900 8.092 8.996 5.184 -0.6398 0.0164 0.8889 34932TIP3 H169901 8.025 8.944 5.139 1.7029 -0.2885 -2.7226 34932TIP3 H269902 8.053 9.083 5.192 -1.9019 -0.4166 -0.1129 34933TIP3 OH269903 10.779 0.912 0.645 0.0528 0.2330 0.4699 34933TIP3 H169904 10.848 0.845 0.650 -0.4623 -0.2965 0.5783 34933TIP3 H269905 10.792 0.953 0.559 0.1321 -0.2730 0.2342 34934TIP3 OH269906 1.846 7.233 0.241 0.0902 0.3827 -0.4086 34934TIP3 H169907 1.876 7.155 0.193 -0.0382 0.5853 -0.8190 34934TIP3 H269908 1.751 7.223 0.245 0.0741 0.5234 -0.4621 34935TIP3 OH269909 8.532 5.124 12.568 0.2876 -0.5410 0.4043 34935TIP3 H169910 8.622 5.151 12.587 -0.1795 0.9895 0.5877 34935TIP3 H269911 8.509 5.063 12.638 0.7479 0.0993 1.1307 34936TIP3 OH269912 0.762 3.620 10.932 0.4673 -0.0560 0.2298 34936TIP3 H169913 0.694 3.686 10.941 0.9672 0.4618 0.2789 34936TIP3 H269914 0.755 3.590 10.841 0.7673 0.6661 -0.0414 34937TIP3 OH269915 4.100 7.244 12.452 -0.4967 -0.1478 0.3240 34937TIP3 H169916 4.189 7.223 12.480 -0.3003 -0.0409 -0.2122 34937TIP3 H269917 4.086 7.191 12.373 -0.1994 1.2870 -0.7222 34938TIP3 OH269918 2.348 10.566 3.111 -0.2422 -0.2283 -0.0495 34938TIP3 H169919 2.355 10.630 3.040 1.5006 -2.0861 -1.6850 34938TIP3 H269920 2.281 10.504 3.081 -0.1644 -0.5164 0.3619 34939TIP3 OH269921 7.374 1.699 11.592 -0.2643 -0.1549 -0.0372 34939TIP3 H169922 7.374 1.789 11.624 0.9269 -0.4933 1.0185 34939TIP3 H269923 7.431 1.701 11.515 -0.4556 0.0383 -0.1745 34940TIP3 OH269924 1.205 6.451 0.224 -0.3505 -0.0593 -0.9622 34940TIP3 H169925 1.147 6.384 0.190 -1.5503 0.7951 -0.6832 34940TIP3 H269926 1.148 6.526 0.241 0.6046 0.3892 0.5422 34941TIP3 OH269927 3.995 1.968 3.024 -0.4755 -0.4432 -0.1771 34941TIP3 H169928 4.039 1.925 3.097 -0.8970 1.7388 1.4849 34941TIP3 H269929 3.949 2.042 3.064 0.7141 1.9371 -2.8380 34942TIP3 OH269930 12.258 10.067 2.837 -0.1239 0.1036 -0.5018 34942TIP3 H169931 0.058 10.140 2.844 -0.9559 0.9824 -1.8916 34942TIP3 H269932 12.236 10.062 2.744 1.3372 -3.1453 -0.8200 34943TIP3 OH269933 0.529 6.463 12.944 0.6980 -0.5618 0.2702 34943TIP3 H169934 0.525 6.559 12.948 -0.1883 -0.5295 -0.7235 34943TIP3 H269935 0.444 6.435 12.977 0.1544 -0.8994 -1.3168 34944TIP3 OH269936 2.775 2.397 1.159 -0.4835 0.4240 -0.0829 34944TIP3 H169937 2.842 2.345 1.203 1.3434 1.6560 -1.2616 34944TIP3 H269938 2.696 2.385 1.212 -0.0782 -3.1316 -0.0522 34945TIP3 OH269939 2.640 11.984 9.868 0.3312 0.3809 0.1364 34945TIP3 H169940 2.616 11.914 9.806 1.4307 -0.1166 0.2521 34945TIP3 H269941 2.600 11.957 9.951 -0.2695 0.5229 -0.0967 34946TIP3 OH269942 7.291 9.606 4.635 -0.5863 -0.2423 -0.0921 34946TIP3 H169943 7.310 9.688 4.589 1.1839 -0.5861 -0.0654 34946TIP3 H269944 7.308 9.625 4.727 1.7043 -1.0656 -0.2733 34947TIP3 OH269945 11.507 6.863 2.742 0.4947 0.1425 -0.2608 34947TIP3 H169946 11.520 6.957 2.731 1.6202 0.1304 0.7837 34947TIP3 H269947 11.596 6.827 2.752 -0.0188 -0.7038 1.7271 34948TIP3 OH269948 6.521 11.043 1.519 -0.3424 -0.1423 -0.2800 34948TIP3 H169949 6.513 11.119 1.463 0.8605 0.4612 0.3315 34948TIP3 H269950 6.592 10.992 1.481 -0.0716 -0.1477 0.2246 34949TIP3 OH269951 0.281 7.793 1.226 -0.2081 -0.2252 0.4026 34949TIP3 H169952 0.254 7.719 1.280 1.0160 -0.5929 0.5622 34949TIP3 H269953 0.278 7.868 1.285 2.7015 -0.8742 1.5769 34950TIP3 OH269954 6.727 9.656 2.208 0.0400 0.1005 0.4019 34950TIP3 H169955 6.682 9.734 2.175 0.5699 0.5099 0.6251 34950TIP3 H269956 6.787 9.689 2.275 -0.2293 -0.5901 0.9957 34951TIP3 OH269957 11.760 0.419 4.427 -0.0510 -0.0013 -0.3261 34951TIP3 H169958 11.691 0.484 4.436 0.8716 0.8118 1.4656 34951TIP3 H269959 11.840 0.470 4.418 0.4940 -0.9143 -0.7630 34952TIP3 OH269960 0.510 7.705 11.935 -0.2498 -0.3358 -0.0419 34952TIP3 H169961 0.457 7.692 12.014 0.2277 -0.1738 0.3030 34952TIP3 H269962 0.562 7.626 11.927 -1.0583 -0.8220 -0.7951 34953TIP3 OH269963 10.164 3.582 9.909 -0.0346 0.0347 -0.6909 34953TIP3 H169964 10.144 3.666 9.949 -0.3830 0.5225 -1.8538 34953TIP3 H269965 10.089 3.526 9.930 0.2774 -0.0619 0.2313 34954TIP3 OH269966 2.062 10.295 4.045 0.5094 -0.1945 0.5457 34954TIP3 H169967 1.979 10.253 4.067 0.5400 -0.3016 0.4578 34954TIP3 H269968 2.051 10.326 3.955 0.3418 0.3518 0.7496 34955TIP3 OH269969 11.860 1.144 0.062 -0.1871 -0.2225 -0.0829 34955TIP3 H169970 11.943 1.166 0.019 -0.1340 -0.0379 0.1096 34955TIP3 H269971 11.882 1.140 0.155 -0.2646 -0.7805 -0.0809 34956TIP3 OH269972 8.669 4.565 11.606 0.7080 -0.4221 0.0367 34956TIP3 H169973 8.729 4.494 11.627 0.8273 -0.4093 -0.2667 34956TIP3 H269974 8.603 4.526 11.549 0.7660 -0.2949 -0.1204 34957TIP3 OH269975 7.239 1.135 9.620 0.0081 0.0660 -0.2032 34957TIP3 H169976 7.332 1.109 9.615 0.1734 0.8106 -1.2302 34957TIP3 H269977 7.199 1.096 9.542 -0.2770 0.7497 -0.4074 34958TIP3 OH269978 0.592 3.473 4.405 -0.2655 -0.2913 0.4176 34958TIP3 H169979 0.508 3.435 4.379 0.9385 -1.8429 -1.5010 34958TIP3 H269980 0.641 3.400 4.442 1.1674 -0.0730 -0.9390 34959TIP3 OH269981 7.021 0.388 2.557 -0.2990 -0.1336 0.1467 34959TIP3 H169982 6.937 0.368 2.515 0.0600 0.0005 -0.6442 34959TIP3 H269983 7.013 0.481 2.581 0.9126 0.9361 -3.1195 34960TIP3 OH269984 6.960 2.734 4.388 0.0434 -0.1330 0.4670 34960TIP3 H169985 6.950 2.829 4.388 -0.3785 -0.0551 -2.8893 34960TIP3 H269986 7.038 2.718 4.335 -0.3560 -1.6702 0.2972 34961TIP3 OH269987 2.205 9.334 3.187 -0.6814 -0.0086 0.2211 34961TIP3 H169988 2.193 9.422 3.151 -1.7880 -0.5546 -0.7935 34961TIP3 H269989 2.198 9.347 3.282 -0.0325 1.1035 0.1416 34962TIP3 OH269990 3.200 11.408 8.945 -0.4051 0.2413 0.2782 34962TIP3 H169991 3.190 11.336 9.007 -0.0298 -0.8881 -0.9300 34962TIP3 H269992 3.294 11.412 8.928 -0.6361 -0.4523 -1.3151 34963TIP3 OH269993 1.015 2.111 13.353 0.7169 -0.1791 -0.1930 34963TIP3 H169994 0.991 2.052 13.281 1.8684 1.8243 -2.3505 34963TIP3 H269995 0.948 2.096 13.419 -0.6409 -1.8482 -1.8210 34964TIP3 OH269996 5.107 8.012 13.832 -0.9896 0.0236 0.2861 34964TIP3 H169997 5.062 8.064 13.899 -0.5449 -0.3825 0.9195 34964TIP3 H269998 5.121 8.073 13.759 -2.4189 0.1823 0.1279 34965TIP3 OH269999 3.995 6.578 14.174 0.1268 0.1090 -0.1961 34965TIP3 H170000 4.029 6.570 14.085 0.9056 -0.4270 0.1299 34965TIP3 H270001 3.903 6.555 14.167 0.4105 -0.9616 -0.7105 34966TIP3 OH270002 9.725 2.640 0.218 -0.0558 -0.0683 -0.1594 34966TIP3 H170003 9.635 2.660 0.242 -0.1292 0.0385 -0.5212 34966TIP3 H270004 9.722 2.550 0.185 -0.1576 0.1695 -0.8236 34967TIP3 OH270005 10.382 11.627 11.361 -0.2366 0.0915 0.4453 34967TIP3 H170006 10.309 11.682 11.335 0.8554 1.1134 -0.5656 34967TIP3 H270007 10.431 11.680 11.425 1.2533 0.6703 -1.1124 34968TIP3 OH270008 1.662 1.177 4.856 0.2286 -0.1439 0.1298 34968TIP3 H170009 1.681 1.110 4.790 1.3715 -1.3245 1.5804 34968TIP3 H270010 1.703 1.257 4.822 0.4287 -0.6175 -0.7782 34969TIP3 OH270011 6.590 10.664 13.940 0.0204 -0.1209 0.3095 34969TIP3 H170012 6.549 10.671 13.854 -0.4232 -2.4678 0.2523 34969TIP3 H270013 6.522 10.627 13.996 1.0086 -0.8470 1.0705 34970TIP3 OH270014 7.586 5.752 5.179 0.4046 0.2842 -0.0580 34970TIP3 H170015 7.498 5.767 5.145 -0.1131 0.8833 1.4398 34970TIP3 H270016 7.609 5.833 5.224 0.5895 -0.7984 1.9088 34971TIP3 OH270017 6.890 4.239 12.504 -0.8990 -0.1420 0.7739 34971TIP3 H170018 6.867 4.157 12.547 -0.7873 -0.4704 0.2020 34971TIP3 H270019 6.956 4.278 12.561 0.2258 -1.2040 0.2356 34972TIP3 OH270020 9.379 7.144 2.242 0.4617 -0.2694 -0.4470 34972TIP3 H170021 9.317 7.206 2.202 0.3013 -0.2408 -0.1595 34972TIP3 H270022 9.339 7.122 2.327 0.0931 -1.4339 -0.9084 34973TIP3 OH270023 10.766 2.900 13.951 0.3376 0.3189 0.2947 34973TIP3 H170024 10.756 2.812 13.916 -0.3113 0.8207 -0.8163 34973TIP3 H270025 10.812 2.887 14.034 -2.4831 -1.3930 1.7657 34974TIP3 OH270026 5.965 0.551 2.305 0.3110 -0.0559 -0.0372 34974TIP3 H170027 6.014 0.569 2.385 -0.2017 -0.8981 0.4785 34974TIP3 H270028 5.877 0.527 2.335 0.3059 -1.0612 -0.7971 34975TIP3 OH270029 3.499 7.159 13.321 -0.5525 -0.0840 -0.3067 34975TIP3 H170030 3.537 7.100 13.257 -1.4942 0.1169 -1.0766 34975TIP3 H270031 3.408 7.171 13.292 -1.6386 -1.5574 2.1597 34976TIP3 OH270032 1.572 9.259 10.254 0.3772 -0.4053 -0.2333 34976TIP3 H170033 1.539 9.345 10.278 -0.9400 -0.4433 -1.7333 34976TIP3 H270034 1.496 9.213 10.216 1.1354 -2.0797 0.1570 34977TIP3 OH270035 1.659 7.631 0.514 0.6731 0.0509 -0.9470 34977TIP3 H170036 1.742 7.678 0.521 -0.2644 1.8630 -1.2972 34977TIP3 H270037 1.623 7.657 0.430 -1.0641 0.7438 -0.0515 34978TIP3 OH270038 2.401 4.359 12.009 0.0970 0.5856 -0.2324 34978TIP3 H170039 2.357 4.355 12.094 0.6791 1.7911 0.1409 34978TIP3 H270040 2.393 4.270 11.974 -0.4506 0.1597 0.9221 34979TIP3 OH270041 8.885 2.514 5.486 0.6222 0.1150 -0.4203 34979TIP3 H170042 8.790 2.503 5.480 0.7726 -1.6591 -0.0316 34979TIP3 H270043 8.898 2.563 5.567 0.0868 -0.7220 0.1903 34980TIP3 OH270044 10.087 6.627 11.666 0.5827 0.1633 0.7592 34980TIP3 H170045 10.075 6.537 11.636 0.0452 0.6205 -0.4526 34980TIP3 H270046 10.050 6.628 11.755 -1.3007 -0.3413 0.0151 34981TIP3 OH270047 5.477 5.954 10.387 -0.0742 0.1338 0.0154 34981TIP3 H170048 5.521 5.896 10.324 -0.0798 -0.0577 0.1873 34981TIP3 H270049 5.436 6.021 10.333 -2.8494 -1.8189 -0.4851 34982TIP3 OH270050 0.091 7.886 3.686 0.1896 0.3893 0.3164 34982TIP3 H170051 0.105 7.800 3.646 0.4846 -0.0688 1.3684 34982TIP3 H270052 0.006 7.914 3.652 0.9190 0.5494 -1.5129 34983TIP3 OH270053 1.716 9.390 9.837 0.2360 0.4922 0.2321 34983TIP3 H170054 1.727 9.455 9.767 -0.6392 0.6019 0.1863 34983TIP3 H270055 1.668 9.436 9.905 0.1604 0.0774 0.4631 34984TIP3 OH270056 4.289 3.252 13.552 -0.2285 -0.1228 -0.4393 34984TIP3 H170057 4.280 3.191 13.625 -0.4326 0.0716 -0.2989 34984TIP3 H270058 4.225 3.222 13.487 0.1596 -0.4730 -0.6673 34985TIP3 OH270059 9.261 4.823 12.689 0.0069 0.2653 0.4280 34985TIP3 H170060 9.259 4.758 12.759 -1.9673 0.8680 0.9788 34985TIP3 H270061 9.354 4.845 12.680 0.5281 -1.3386 1.4100 34986TIP3 OH270062 4.412 5.038 2.362 0.3773 0.5460 0.2154 34986TIP3 H170063 4.477 5.026 2.292 -2.1454 -3.0184 -1.8356 34986TIP3 H270064 4.345 5.094 2.324 -0.6766 -0.8631 -0.1226 34987TIP3 OH270065 7.923 2.106 2.963 -0.0675 0.3520 0.1260 34987TIP3 H170066 7.848 2.048 2.968 -0.0293 0.2312 -0.5425 34987TIP3 H270067 7.947 2.106 2.870 0.4209 0.8124 0.2449 34988TIP3 OH270068 3.449 3.277 1.175 -0.2047 -0.2234 -0.9068 34988TIP3 H170069 3.358 3.307 1.178 0.3356 1.5293 -0.8172 34988TIP3 H270070 3.477 3.293 1.085 0.0078 -0.7803 -0.9413 34989TIP3 OH270071 1.833 3.520 2.818 -0.0511 0.2602 0.0056 34989TIP3 H170072 1.901 3.486 2.877 -2.1407 -0.1283 2.3831 34989TIP3 H270073 1.846 3.615 2.820 -0.9364 0.4115 2.4261 34990TIP3 OH270074 8.497 2.868 4.242 -0.8921 -0.1008 -0.0548 34990TIP3 H170075 8.450 2.787 4.224 -0.0872 -0.2817 -1.5341 34990TIP3 H270076 8.444 2.936 4.202 -1.0466 -0.0176 0.2874 34991TIP3 OH270077 1.599 11.122 2.292 0.3836 0.1379 -0.4841 34991TIP3 H170078 1.583 11.202 2.243 -1.4483 0.0601 -0.0870 34991TIP3 H270079 1.614 11.054 2.226 -2.1719 0.0066 -0.9963 34992TIP3 OH270080 5.811 10.090 10.483 0.4805 -0.5414 0.0313 34992TIP3 H170081 5.773 10.122 10.565 -2.4580 -0.6157 -1.1858 34992TIP3 H270082 5.881 10.031 10.511 -0.2426 -0.3705 2.4825 34993TIP3 OH270083 3.557 2.629 11.862 -0.5246 -0.3094 0.3042 34993TIP3 H170084 3.548 2.623 11.957 -0.2213 -2.2165 0.2497 34993TIP3 H270085 3.470 2.607 11.828 -0.6057 0.2684 0.1258 34994TIP3 OH270086 4.597 9.956 8.933 -0.1673 0.3471 -0.1442 34994TIP3 H170087 4.574 9.863 8.936 1.0956 0.0299 0.5563 34994TIP3 H270088 4.516 10.001 8.958 -0.8920 -0.5328 -0.8190 34995TIP3 OH270089 1.676 10.362 0.930 0.1814 0.3209 0.2484 34995TIP3 H170090 1.677 10.387 1.022 0.2263 1.9591 -0.1597 34995TIP3 H270091 1.767 10.345 0.908 0.3071 1.0054 0.2393 34996TIP3 OH270092 5.840 3.235 11.146 -0.2270 0.0566 -0.4868 34996TIP3 H170093 5.877 3.316 11.111 0.0401 0.6139 0.9861 34996TIP3 H270094 5.796 3.194 11.072 -1.4058 2.1467 -1.0228 34997TIP3 OH270095 6.797 4.623 3.482 -0.1823 -0.5987 0.0228 34997TIP3 H170096 6.786 4.585 3.395 -1.2431 0.3677 -0.2927 34997TIP3 H270097 6.860 4.695 3.469 -0.2221 -0.5522 0.0855 34998TIP3 OH270098 9.946 6.346 3.531 -0.3521 0.5481 0.6142 34998TIP3 H170099 9.888 6.398 3.475 1.8177 2.3063 -0.1253 34998TIP3 H270100 9.911 6.359 3.619 -0.8568 1.9388 0.2456 34999TIP3 OH270101 8.352 9.452 1.043 -0.3170 -0.4235 0.1701 34999TIP3 H170102 8.400 9.454 0.960 0.7246 -0.9508 0.7303 34999TIP3 H270103 8.419 9.470 1.109 -0.9966 -0.6758 0.9393 35000TIP3 OH270104 7.294 5.004 10.730 0.0062 0.1992 -0.1558 35000TIP3 H170105 7.366 5.003 10.666 1.2193 2.1822 1.0685 35000TIP3 H270106 7.334 5.038 10.810 -1.4274 -2.2856 1.7421 35001TIP3 OH270107 2.842 11.361 11.057 0.0195 0.5447 -0.2737 35001TIP3 H170108 2.798 11.447 11.061 0.2357 0.6305 0.6766 35001TIP3 H270109 2.785 11.303 11.108 0.5657 0.4583 0.2547 35002TIP3 OH270110 8.986 5.485 12.805 0.1843 0.1132 -0.3218 35002TIP3 H170111 8.937 5.433 12.868 -0.1965 1.0587 0.1933 35002TIP3 H270112 8.920 5.515 12.742 0.8160 -2.3692 -2.3600 35003TIP3 OH270113 11.694 1.855 10.031 0.0346 0.1368 -0.1422 35003TIP3 H170114 11.735 1.935 10.064 1.4362 0.0358 -1.5127 35003TIP3 H270115 11.766 1.805 9.993 -1.2396 -0.3177 -2.1344 35004TIP3 OH270116 2.239 2.115 0.736 0.5982 -0.6699 0.5264 35004TIP3 H170117 2.172 2.080 0.796 1.2094 -2.8124 0.0492 35004TIP3 H270118 2.288 2.038 0.707 0.5386 0.2822 -2.4964 35005TIP3 OH270119 7.943 6.504 13.919 0.1451 -0.4859 0.1265 35005TIP3 H170120 7.862 6.555 13.925 1.2018 1.4558 -1.1514 35005TIP3 H270121 8.004 6.561 13.872 2.7395 -1.2944 2.2513 35006TIP3 OH270122 5.198 0.523 13.551 0.1607 0.1267 -0.1236 35006TIP3 H170123 5.225 0.599 13.603 0.1165 -0.3996 0.6851 35006TIP3 H270124 5.183 0.454 13.616 -1.5680 -0.0599 -0.6950 35007TIP3 OH270125 0.951 8.765 9.963 -0.3156 0.6677 0.8764 35007TIP3 H170126 0.950 8.701 10.035 0.5154 0.1968 0.4777 35007TIP3 H270127 0.876 8.741 9.909 -0.9691 1.0432 1.5920 35008TIP3 OH270128 7.776 3.856 11.505 -0.4748 0.1062 0.1576 35008TIP3 H170129 7.696 3.858 11.558 0.7376 -0.3309 2.1292 35008TIP3 H270130 7.770 3.775 11.455 -1.5675 0.4342 -0.2735 35009TIP3 OH270131 7.552 3.181 9.123 -0.1082 -0.7155 -0.1033 35009TIP3 H170132 7.591 3.097 9.147 0.8405 -0.8591 -1.9857 35009TIP3 H270133 7.620 3.225 9.072 -1.2590 0.4204 -0.7063 35010TIP3 OH270134 2.217 11.300 13.026 -0.2678 0.7557 0.6579 35010TIP3 H170135 2.156 11.372 13.007 0.8173 1.1815 -1.6491 35010TIP3 H270136 2.303 11.338 13.008 0.3650 -0.9737 -0.1245 35011TIP3 OH270137 1.924 7.025 0.964 -0.2829 0.1113 -0.2174 35011TIP3 H170138 1.859 7.039 1.033 -0.7610 0.6811 -0.7773 35011TIP3 H270139 1.886 7.065 0.886 -0.1021 -1.2062 -1.0252 35012TIP3 OH270140 9.495 6.214 12.029 0.0967 -0.2320 -0.6144 35012TIP3 H170141 9.419 6.166 11.997 0.1391 -2.2280 1.9317 35012TIP3 H270142 9.564 6.148 12.037 0.4982 0.3837 1.9422 35013TIP3 OH270143 5.201 4.487 2.086 -0.2955 -0.3261 -0.0957 35013TIP3 H170144 5.158 4.523 2.163 1.3241 -2.2858 1.8512 35013TIP3 H270145 5.290 4.520 2.090 0.3916 -2.0747 0.0961 35014TIP3 OH270146 0.084 2.537 12.784 -0.6916 0.2254 0.4658 35014TIP3 H170147 0.095 2.551 12.690 -1.6043 0.5237 0.3985 35014TIP3 H270148 0.062 2.445 12.792 -1.5935 0.4225 0.2959 35015TIP3 OH270149 6.834 3.140 11.182 -0.4466 -0.1850 0.1567 35015TIP3 H170150 6.809 3.232 11.184 -0.8300 -0.1560 4.5628 35015TIP3 H270151 6.927 3.141 11.156 -0.3854 1.4618 0.3241 35016TIP3 OH270152 5.239 7.699 1.097 0.4977 0.2356 0.3029 35016TIP3 H170153 5.304 7.769 1.090 0.4714 0.3173 0.8376 35016TIP3 H270154 5.226 7.688 1.191 1.1608 -1.1001 0.2518 35017TIP3 OH270155 6.392 8.450 3.612 0.0074 0.2059 -0.4019 35017TIP3 H170156 6.480 8.412 3.618 0.0849 -0.1236 -2.7015 35017TIP3 H270157 6.335 8.376 3.591 -0.4961 0.7126 -0.8792 35018TIP3 OH270158 7.321 5.866 11.115 -0.4709 -0.2746 0.2163 35018TIP3 H170159 7.226 5.870 11.108 -0.3956 0.1919 -0.8124 35018TIP3 H270160 7.350 5.835 11.029 0.3112 -0.1409 0.4241 35019TIP3 OH270161 6.806 4.874 1.966 -0.2409 -0.3012 -0.7843 35019TIP3 H170162 6.875 4.931 2.001 1.8507 -0.6435 -3.8766 35019TIP3 H270163 6.782 4.817 2.039 1.4606 1.0318 0.9175 35020TIP3 OH270164 10.135 1.902 4.496 -0.3294 0.3298 -0.2379 35020TIP3 H170165 10.062 1.941 4.448 0.5872 2.1195 -0.2610 35020TIP3 H270166 10.174 1.975 4.545 0.2098 -0.9782 1.3845 35021TIP3 OH270167 5.334 3.737 0.003 0.0299 -0.1503 0.1690 35021TIP3 H170168 5.316 3.732 14.142 -1.6925 -0.7856 0.4788 35021TIP3 H270169 5.388 3.660 0.021 -0.7910 -0.8078 -0.1024 35022TIP3 OH270170 10.787 6.628 11.605 0.2610 -0.2164 0.2800 35022TIP3 H170171 10.851 6.697 11.617 -0.6626 0.5421 1.0154 35022TIP3 H270172 10.735 6.655 11.529 -0.0582 -0.1293 0.5258 35023TIP3 OH270173 8.820 5.072 4.414 -0.2691 0.4465 0.3262 35023TIP3 H170174 8.884 5.002 4.406 -1.0504 -0.1873 -0.7322 35023TIP3 H270175 8.781 5.060 4.501 -1.3091 -1.2810 -0.3171 35024TIP3 OH270176 10.949 9.067 0.454 -0.5858 -0.2596 0.4594 35024TIP3 H170177 10.971 9.160 0.464 -0.4931 -0.2109 -0.1550 35024TIP3 H270178 11.031 9.025 0.429 -0.4660 -0.6342 1.4249 35025TIP3 OH270179 10.410 10.952 4.561 0.4237 0.1732 -0.5589 35025TIP3 H170180 10.491 10.902 4.555 -0.6926 -1.8062 0.1456 35025TIP3 H270181 10.411 10.989 4.649 0.9213 0.8714 -0.8429 35026TIP3 OH270182 6.707 8.514 13.949 -0.3486 0.3926 0.6074 35026TIP3 H170183 6.765 8.469 14.011 0.2008 1.1715 0.6759 35026TIP3 H270184 6.735 8.606 13.952 0.5405 0.2671 -1.7177 35027TIP3 OH270185 10.458 5.264 3.715 -0.1561 -0.6166 -0.3754 35027TIP3 H170186 10.376 5.313 3.718 0.3030 0.3905 -2.4591 35027TIP3 H270187 10.437 5.186 3.664 -0.2758 -1.4072 0.8363 35028TIP3 OH270188 5.340 11.031 5.000 0.0071 0.1028 0.4381 35028TIP3 H170189 5.386 10.979 4.934 1.7977 2.7732 -0.5863 35028TIP3 H270190 5.409 11.061 5.059 -1.0520 0.6851 1.4172 35029TIP3 OH270191 12.077 10.859 11.228 -0.3088 0.2478 -0.2096 35029TIP3 H170192 12.107 10.876 11.318 -0.9391 -2.3489 0.5922 35029TIP3 H270193 12.006 10.921 11.215 -1.6226 -0.6790 1.9460 35030TIP3 OH270194 9.801 11.652 10.771 0.1979 0.1802 -0.4903 35030TIP3 H170195 9.725 11.710 10.778 1.5765 2.0828 -0.4295 35030TIP3 H270196 9.867 11.693 10.827 1.3911 -1.2083 -0.8291 35031TIP3 OH270197 2.878 7.918 2.890 -0.2904 0.2979 0.0667 35031TIP3 H170198 2.865 7.967 2.971 -0.1617 -2.0819 1.6256 35031TIP3 H270199 2.799 7.864 2.881 1.0928 -1.9420 0.5269 35032TIP3 OH270200 3.487 8.197 1.757 -0.0189 0.4961 0.4544 35032TIP3 H170201 3.468 8.197 1.663 0.7694 2.7010 0.2214 35032TIP3 H270202 3.557 8.262 1.767 0.7801 -0.5885 2.4289 35033TIP3 OH270203 7.248 10.540 3.818 0.1690 -0.0728 -0.0883 35033TIP3 H170204 7.325 10.566 3.767 0.3817 0.4650 0.4906 35033TIP3 H270205 7.188 10.615 3.810 -0.5105 -0.6835 -0.9374 35034TIP3 OH270206 7.041 7.335 14.150 -0.0875 0.3069 -0.8118 35034TIP3 H170207 6.977 7.365 14.085 -0.2902 0.2351 -0.6456 35034TIP3 H270208 7.007 7.250 14.179 0.0941 0.2588 -0.7386 35035TIP3 OH270209 2.105 11.565 4.501 -0.2181 -0.1252 -0.0561 35035TIP3 H170210 2.102 11.473 4.529 -0.7946 -0.1015 -0.0303 35035TIP3 H270211 2.149 11.610 4.574 -0.9435 -0.2013 0.4396 35036TIP3 OH270212 5.641 5.574 13.610 -0.1375 0.1525 0.0243 35036TIP3 H170213 5.650 5.481 13.590 -4.1826 -0.0883 -1.8270 35036TIP3 H270214 5.615 5.577 13.702 -2.6846 -0.9554 -0.5678 35037TIP3 OH270215 7.448 4.625 12.946 -0.0816 0.2073 -0.2838 35037TIP3 H170216 7.382 4.587 12.888 -1.4689 1.5864 0.3225 35037TIP3 H270217 7.500 4.550 12.975 0.2413 -0.6181 -2.7392 35038TIP3 OH270218 1.499 1.808 12.570 -0.4751 -0.4017 -0.0728 35038TIP3 H170219 1.448 1.742 12.616 0.2194 -1.9807 -1.4734 35038TIP3 H270220 1.435 1.853 12.514 -0.8666 -0.2490 0.4982 35039TIP3 OH270221 10.140 9.251 5.034 -0.0864 -0.3637 -0.1384 35039TIP3 H170222 10.232 9.252 5.061 -0.1648 -1.0786 0.1908 35039TIP3 H270223 10.143 9.255 4.939 0.2891 -0.4237 -0.1302 35040TIP3 OH270224 0.610 10.485 2.122 -0.0291 0.0645 -0.5623 35040TIP3 H170225 0.566 10.427 2.184 1.1827 0.8034 1.0568 35040TIP3 H270226 0.539 10.529 2.076 -1.0062 0.3886 1.1701 35041TIP3 OH270227 10.066 7.371 1.619 -0.0882 -0.0700 -0.0254 35041TIP3 H170228 10.069 7.426 1.698 -2.0567 0.1195 -0.0386 35041TIP3 H270229 10.065 7.434 1.547 4.7747 -0.2117 -0.5192 35042TIP3 OH270230 11.920 3.081 8.891 0.5847 -0.3615 0.2964 35042TIP3 H170231 11.891 3.043 8.808 -2.3732 2.0686 0.0523 35042TIP3 H270232 12.008 3.114 8.873 -0.2419 0.7223 -2.1381 35043TIP3 OH270233 10.057 1.890 14.190 0.2903 -0.6832 -0.0168 35043TIP3 H170234 10.143 1.847 14.188 0.8912 0.4985 -0.2498 35043TIP3 H270235 10.005 1.844 14.124 0.7540 -1.3652 0.0816 35044TIP3 OH270236 10.298 1.313 3.588 -0.1037 -0.1297 -0.0966 35044TIP3 H170237 10.251 1.251 3.532 -0.8258 -1.2266 1.6520 35044TIP3 H270238 10.231 1.345 3.650 0.4918 1.6427 -0.3073 35045TIP3 OH270239 2.781 3.308 13.868 -0.0768 -0.9700 0.2871 35045TIP3 H170240 2.691 3.290 13.841 -0.6183 1.0018 0.6346 35045TIP3 H270241 2.783 3.403 13.882 2.0195 -0.9999 0.4423 35046TIP3 OH270242 9.039 6.791 12.768 -0.0493 0.4519 0.0988 35046TIP3 H170243 9.033 6.698 12.792 0.5022 0.6606 1.1488 35046TIP3 H270244 8.973 6.834 12.823 -0.2778 0.6842 -0.3588 35047TIP3 OH270245 10.088 1.775 11.570 0.6590 -0.2954 0.1619 35047TIP3 H170246 10.122 1.853 11.526 0.7084 -0.0919 0.5526 35047TIP3 H270247 10.110 1.789 11.662 0.0034 -0.4191 0.3387 35048TIP3 OH270248 8.226 0.621 14.172 0.8255 0.1214 0.3314 35048TIP3 H170249 8.148 0.665 14.138 0.9724 1.1125 1.2133 35048TIP3 H270250 8.239 0.547 14.114 1.7542 2.3495 -2.4922 35049TIP3 OH270251 0.706 2.723 10.723 0.1828 0.1778 0.3526 35049TIP3 H170252 0.682 2.633 10.698 0.0445 -0.1700 1.6890 35049TIP3 H270253 0.772 2.748 10.658 -1.6247 0.0866 -1.6309 35050TIP3 OH270254 0.750 6.394 14.202 0.3804 -0.1577 -0.3311 35050TIP3 H170255 0.756 6.448 14.123 0.8593 -0.8889 -0.8072 35050TIP3 H270256 0.716 6.454 0.036 2.7439 1.3038 -0.3277 35051TIP3 OH270257 7.027 11.661 9.696 0.3229 -0.1312 0.2404 35051TIP3 H170258 6.954 11.703 9.651 -1.1850 0.8311 3.2763 35051TIP3 H270259 7.000 11.569 9.703 -0.5325 0.1600 1.0867 35052TIP3 OH270260 2.960 0.834 10.704 0.1072 0.4531 0.1399 35052TIP3 H170261 2.917 0.750 10.717 -1.7655 1.3084 -0.3119 35052TIP3 H270262 2.970 0.842 10.609 -0.8209 1.2699 0.1098 35053TIP3 OH270263 1.439 3.939 10.321 0.1296 -0.0701 0.1943 35053TIP3 H170264 1.431 3.854 10.364 0.1243 -0.3859 -0.4206 35053TIP3 H270265 1.350 3.973 10.320 -0.0148 -0.4561 -0.3535 35054TIP3 OH270266 5.315 2.965 4.479 -0.6946 0.8185 -0.1324 35054TIP3 H170267 5.371 3.041 4.493 0.6316 0.0444 -1.0139 35054TIP3 H270268 5.237 3.000 4.436 0.1545 1.6333 -1.0707 35055TIP3 OH270269 5.345 1.081 0.176 -0.5188 0.1856 -0.2098 35055TIP3 H170270 5.408 1.030 0.125 -0.5708 -0.9456 0.8130 35055TIP3 H270271 5.340 1.036 0.261 -1.5879 1.1169 0.2528 35056TIP3 OH270272 6.332 2.758 1.166 0.2349 0.5934 -0.0843 35056TIP3 H170273 6.242 2.769 1.136 -0.4006 0.0973 1.4961 35056TIP3 H270274 6.326 2.771 1.261 1.6095 -0.7230 0.2139 35057TIP3 OH270275 5.762 11.606 10.801 0.7766 0.0335 -0.2686 35057TIP3 H170276 5.734 11.588 10.711 0.1673 0.6479 -0.2095 35057TIP3 H270277 5.747 11.524 10.848 -1.3065 0.4403 -0.1568 35058TIP3 OH270278 1.208 3.398 2.984 0.3873 -0.6616 0.2836 35058TIP3 H170279 1.263 3.322 2.965 1.2743 0.0151 0.0652 35058TIP3 H270280 1.268 3.472 2.981 -0.7149 0.2344 -1.0593 35059TIP3 OH270281 3.961 2.589 2.870 -0.1651 -0.3485 0.3898 35059TIP3 H170282 3.958 2.493 2.869 -1.9728 -0.3427 -0.6329 35059TIP3 H270283 3.971 2.613 2.778 -2.2630 0.4096 0.2996 35060TIP3 OH270284 2.591 6.410 11.446 -0.4484 0.1874 -0.3122 35060TIP3 H170285 2.574 6.334 11.390 -0.2013 0.4390 -0.7382 35060TIP3 H270286 2.648 6.466 11.393 0.7406 -0.1024 0.6476 35061TIP3 OH270287 9.747 11.726 2.683 -0.0851 -0.2830 -0.2855 35061TIP3 H170288 9.768 11.734 2.590 -0.0470 -0.0776 -0.2592 35061TIP3 H270289 9.686 11.798 2.700 -0.4026 -0.5555 -0.2413 35062TIP3 OH270290 9.361 11.983 0.038 -0.0407 0.8855 -0.2656 35062TIP3 H170291 9.367 12.066 0.085 -0.0155 0.3168 0.7835 35062TIP3 H270292 9.275 11.949 0.062 0.3432 0.1571 0.1123 35063TIP3 OH270293 2.476 3.955 1.658 0.3655 0.3300 -0.1922 35063TIP3 H170294 2.556 4.006 1.671 0.6329 -0.3778 1.1206 35063TIP3 H270295 2.458 3.916 1.744 0.6845 -2.4644 -1.2701 35064TIP3 OH270296 6.996 4.937 0.671 -0.3170 -0.2954 -0.0422 35064TIP3 H170297 7.045 4.890 0.604 -0.4053 0.5086 -0.6952 35064TIP3 H270298 6.906 4.936 0.640 -0.8798 -2.3239 1.4721 35065TIP3 OH270299 0.697 0.198 4.938 0.1833 -0.2534 0.0236 35065TIP3 H170300 0.738 0.112 4.948 -0.0565 -0.5024 -0.9899 35065TIP3 H270301 0.681 0.228 5.028 -1.7897 -2.2501 0.4062 35066TIP3 OH270302 6.326 6.058 11.487 0.2237 0.1394 -0.0941 35066TIP3 H170303 6.328 6.152 11.469 1.0867 0.1387 -0.0756 35066TIP3 H270304 6.235 6.039 11.507 0.0804 1.0233 0.1525 35067TIP3 OH270305 9.229 2.272 3.021 -0.3558 -0.3680 0.1958 35067TIP3 H170306 9.193 2.264 2.933 -0.9907 0.5390 0.3598 35067TIP3 H270307 9.271 2.188 3.037 -0.9927 -0.8647 -0.6398 35068TIP3 OH270308 10.046 10.931 12.008 0.5947 -0.3232 -0.0696 35068TIP3 H170309 10.039 10.836 12.004 0.6241 -0.3407 0.2739 35068TIP3 H270310 10.087 10.949 12.093 0.5708 -0.0045 -0.1230 35069TIP3 OH270311 5.508 1.372 3.142 0.3942 -0.1368 -0.2730 35069TIP3 H170312 5.488 1.378 3.049 0.4795 -1.0278 -0.3546 35069TIP3 H270313 5.597 1.406 3.150 0.1755 0.4797 -0.4281 35070TIP3 OH270314 1.078 11.283 11.739 -0.4943 0.3504 -0.2115 35070TIP3 H170315 1.011 11.220 11.712 0.4089 -0.5696 -0.3200 35070TIP3 H270316 1.160 11.250 11.703 0.4862 0.0300 2.1158 35071TIP3 OH270317 7.941 8.084 9.816 -0.6975 0.1798 0.3248 35071TIP3 H170318 7.995 8.162 9.798 1.1861 -0.3121 3.2171 35071TIP3 H270319 7.982 8.015 9.764 0.0070 0.3257 0.6662 35072TIP3 OH270320 9.860 10.863 4.267 0.3736 0.0895 -0.5497 35072TIP3 H170321 9.839 10.937 4.324 0.5685 -0.4789 0.2687 35072TIP3 H270322 9.905 10.903 4.193 3.5176 0.5419 1.4144 35073TIP3 OH270323 4.654 2.668 0.573 -0.7367 -0.5116 0.2323 35073TIP3 H170324 4.616 2.728 0.638 -0.2488 -0.6853 0.6824 35073TIP3 H270325 4.673 2.724 0.498 1.7089 0.3772 1.4096 35074TIP3 OH270326 10.658 10.455 9.281 0.3094 0.4068 -0.4622 35074TIP3 H170327 10.668 10.523 9.215 1.2811 0.8819 0.1566 35074TIP3 H270328 10.716 10.384 9.252 -0.8815 -0.3075 -1.2360 35075TIP3 OH270329 6.086 3.557 4.607 -0.2304 0.1166 0.0464 35075TIP3 H170330 6.045 3.581 4.690 1.8076 -0.8863 1.3981 35075TIP3 H270331 6.048 3.471 4.586 -0.7467 0.3707 -0.0772 35076TIP3 OH270332 9.072 0.512 0.445 0.1234 -0.6841 -0.1127 35076TIP3 H170333 9.023 0.544 0.520 1.4851 0.9816 0.1400 35076TIP3 H270334 9.139 0.579 0.429 -0.1753 -0.9049 -2.8731 35077TIP3 OH270335 2.846 2.517 4.884 0.0609 0.2589 -1.0263 35077TIP3 H170336 2.908 2.445 4.889 0.5687 0.7566 0.7172 35077TIP3 H270337 2.766 2.478 4.851 -0.7499 -1.9501 2.9459 35078TIP3 OH270338 11.753 12.108 10.400 0.1308 -0.4955 -0.3979 35078TIP3 H170339 11.674 12.129 10.349 1.0177 0.5698 -1.3730 35078TIP3 H270340 11.773 12.017 10.375 -0.2846 -0.4812 -0.8120 35079TIP3 OH270341 3.180 5.106 10.749 0.0931 -0.9244 0.3061 35079TIP3 H170342 3.143 5.021 10.773 -1.6158 -0.4963 -0.5649 35079TIP3 H270343 3.103 5.163 10.741 1.2088 0.7423 0.9791 35080TIP3 OH270344 6.145 7.465 0.423 0.1630 0.1778 -0.2751 35080TIP3 H170345 6.194 7.383 0.436 0.4832 0.3211 -0.5865 35080TIP3 H270346 6.162 7.490 0.333 -0.9260 -0.0536 -0.5683 35081TIP3 OH270347 6.562 10.624 9.582 -0.0318 -0.5714 -1.0292 35081TIP3 H170348 6.548 10.713 9.613 -0.3439 -1.0520 0.2668 35081TIP3 H270349 6.560 10.631 9.487 1.4424 1.0441 -0.9890 35082TIP3 OH270350 5.389 1.963 13.714 0.0959 -0.3708 0.1387 35082TIP3 H170351 5.368 2.050 13.679 -1.5666 -0.8463 -0.1278 35082TIP3 H270352 5.460 1.931 13.658 0.4170 0.6287 -0.0412 35083TIP3 OH270353 6.352 9.874 13.256 0.1197 0.3140 0.6152 35083TIP3 H170354 6.260 9.849 13.262 0.0343 0.2728 -0.6002 35083TIP3 H270355 6.351 9.955 13.204 0.8525 -0.4286 -0.6151 35084TIP3 OH270356 0.000 1.464 1.908 -0.3843 0.3014 -0.3273 35084TIP3 H170357 12.190 1.504 1.858 -3.2317 -1.4845 2.0280 35084TIP3 H270358 0.042 1.538 1.952 -0.2588 1.4590 -2.2634 35085TIP3 OH270359 8.129 0.749 2.031 -0.2447 -0.0078 -0.1916 35085TIP3 H170360 8.076 0.669 2.029 0.2443 -0.3294 -0.4399 35085TIP3 H270361 8.216 0.719 2.056 0.1308 0.3364 -1.0514 35086TIP3 OH270362 0.378 3.701 13.279 -0.1911 -0.1346 0.1539 35086TIP3 H170363 0.362 3.725 13.188 -0.8210 0.5872 0.4502 35086TIP3 H270364 0.432 3.622 13.273 -2.0720 -1.3980 -0.8439 35087TIP3 OH270365 9.245 8.563 2.342 0.1567 0.9473 -0.7010 35087TIP3 H170366 9.204 8.521 2.266 1.2524 -0.2318 -0.6753 35087TIP3 H270367 9.339 8.548 2.330 0.3427 0.6050 0.9397 35088TIP3 OH270368 8.526 2.099 3.622 0.6034 0.1015 0.1128 35088TIP3 H170369 8.551 2.016 3.662 1.7474 0.3047 -0.1704 35088TIP3 H270370 8.520 2.080 3.529 -0.2514 0.0764 0.1630 35089TIP3 OH270371 10.579 10.458 13.407 0.1496 -0.1743 -0.0912 35089TIP3 H170372 10.506 10.478 13.348 0.4470 -0.0128 -0.4080 35089TIP3 H270373 10.655 10.453 13.350 0.5919 0.8396 0.3946 35090TIP3 OH270374 1.056 1.546 2.109 -0.4616 0.4214 0.1752 35090TIP3 H170375 0.984 1.601 2.140 1.6525 2.6514 1.5164 35090TIP3 H270376 1.013 1.470 2.069 -3.6044 3.1094 -2.1113 35091TIP3 OH270377 3.815 6.442 11.104 1.0740 0.3193 0.3316 35091TIP3 H170378 3.901 6.431 11.062 -1.4545 -2.0266 -5.2233 35091TIP3 H270379 3.794 6.355 11.138 -0.6062 -0.4353 -2.3044 35092TIP3 OH270380 3.956 1.422 11.372 0.5194 -0.5034 0.0974 35092TIP3 H170381 3.924 1.342 11.330 -1.2198 -0.4884 1.2980 35092TIP3 H270382 4.044 1.435 11.335 0.6265 -2.6441 -0.5248 35093TIP3 OH270383 5.023 6.441 2.772 -0.4801 0.4423 -0.2224 35093TIP3 H170384 4.970 6.421 2.850 0.3297 1.6502 0.6716 35093TIP3 H270385 4.973 6.508 2.726 -1.0135 -0.3513 -0.8316 35094TIP3 OH270386 6.283 1.134 10.406 -0.7286 0.0340 -0.8118 35094TIP3 H170387 6.303 1.089 10.488 0.6562 3.3336 0.8260 35094TIP3 H270388 6.300 1.068 10.338 -2.6509 -3.0753 1.4334 35095TIP3 OH270389 7.344 7.241 8.903 -0.1833 0.3868 -0.5183 35095TIP3 H170390 7.397 7.241 8.983 -1.8092 -1.3454 0.6657 35095TIP3 H270391 7.321 7.333 8.889 -1.0870 0.6224 1.9598 35096TIP3 OH270392 8.392 4.248 0.239 0.2232 0.3937 0.3810 35096TIP3 H170393 8.348 4.296 0.309 0.2001 0.1059 0.5681 35096TIP3 H270394 8.484 4.272 0.246 0.3256 -0.1246 0.9221 35097TIP3 OH270395 5.676 3.161 1.797 0.0300 -1.0551 -0.0630 35097TIP3 H170396 5.625 3.238 1.818 0.7617 0.3058 -2.7954 35097TIP3 H270397 5.729 3.144 1.875 -1.3633 0.1592 1.1874 35098TIP3 OH270398 4.083 9.415 12.157 0.0176 -0.2631 0.3052 35098TIP3 H170399 4.170 9.411 12.198 0.4947 0.6994 -0.5716 35098TIP3 H270400 4.038 9.485 12.204 0.2003 0.1465 -0.1252 35099TIP3 OH270401 0.112 1.470 13.725 -0.0079 0.2468 0.6211 35099TIP3 H170402 0.132 1.447 13.635 -1.1639 0.0324 0.4131 35099TIP3 H270403 0.188 1.521 13.754 0.1868 0.6580 -0.5914 35100TIP3 OH270404 4.964 0.099 9.994 0.0004 0.0257 -0.5473 35100TIP3 H170405 4.886 0.076 10.045 -0.8762 2.1450 -0.8108 35100TIP3 H270406 5.024 0.138 10.057 -0.1576 0.5910 -0.7392 35101TIP3 OH270407 3.257 9.121 3.309 0.0866 0.0083 -0.1343 35101TIP3 H170408 3.225 9.048 3.363 -0.5226 -0.2649 -0.8353 35101TIP3 H270409 3.303 9.178 3.370 0.8661 -1.1264 0.3863 35102TIP3 OH270410 8.495 2.668 12.439 -0.5587 0.2160 0.4062 35102TIP3 H170411 8.446 2.690 12.360 1.4289 -1.9436 -1.5939 35102TIP3 H270412 8.446 2.595 12.477 -0.2639 -0.2977 -0.1851 35103TIP3 OH270413 11.928 3.699 12.560 0.1632 0.6887 0.5716 35103TIP3 H170414 12.023 3.701 12.576 0.2795 1.3610 -0.1333 35103TIP3 H270415 11.889 3.687 12.646 0.8433 1.9714 1.0801 35104TIP3 OH270416 8.438 5.406 0.343 0.2459 -0.2064 0.1281 35104TIP3 H170417 8.361 5.413 0.287 1.8940 -0.3410 -2.3462 35104TIP3 H270418 8.433 5.319 0.382 -1.0745 -0.0080 0.4374 35105TIP3 OH270419 11.731 10.890 12.933 0.1892 0.3776 -0.8439 35105TIP3 H170420 11.768 10.976 12.911 -2.2749 1.6770 -0.2573 35105TIP3 H270421 11.702 10.854 12.849 -1.3263 1.4368 -0.8102 35106TIP3 OH270422 6.230 0.735 11.422 0.0521 -0.0176 0.1208 35106TIP3 H170423 6.268 0.648 11.414 0.1165 -0.0591 0.8265 35106TIP3 H270424 6.136 0.721 11.411 0.2138 0.1474 -2.1050 35107TIP3 OH270425 4.628 1.949 2.348 -0.0746 0.2382 -0.1502 35107TIP3 H170426 4.686 1.973 2.276 -0.9959 0.1908 -0.9159 35107TIP3 H270427 4.542 1.941 2.309 -0.5605 0.0025 0.9210 35108TIP3 OH270428 10.895 12.089 4.551 0.0983 0.1960 -0.2312 35108TIP3 H170429 10.926 12.049 4.470 0.4354 -0.2050 0.0906 35108TIP3 H270430 10.943 12.172 4.557 0.3883 0.0310 -0.2305 35109TIP3 OH270431 7.141 3.582 0.351 0.0671 0.0110 0.0376 35109TIP3 H170432 7.098 3.634 0.284 0.5311 -1.9697 -1.8935 35109TIP3 H270433 7.075 3.518 0.378 -0.4138 1.3210 2.1972 35110TIP3 OH270434 8.082 10.278 9.221 0.3767 -0.2753 -0.3278 35110TIP3 H170435 8.018 10.320 9.164 0.7829 -0.8461 -1.2311 35110TIP3 H270436 8.166 10.319 9.196 0.3250 0.9180 1.2652 35111TIP3 OH270437 7.896 11.501 9.919 0.2323 0.1142 0.5221 35111TIP3 H170438 7.885 11.539 9.831 -0.5252 0.3280 0.6948 35111TIP3 H270439 7.851 11.564 9.977 0.4015 -0.2163 1.0117 35112TIP3 OH270440 8.785 2.057 3.599 -0.3518 -0.0590 0.3875 35112TIP3 H170441 8.847 2.112 3.552 -0.2357 0.5326 1.2020 35112TIP3 H270442 8.702 2.104 3.595 -0.8749 -1.0521 -1.0578 35113TIP3 OH270443 8.685 3.290 5.134 -0.0941 -0.4396 -0.3082 35113TIP3 H170444 8.740 3.219 5.167 0.4349 -0.2278 -0.7241 35113TIP3 H270445 8.720 3.369 5.175 -0.9369 -0.4503 0.4758 35114TIP3 OH270446 3.527 10.509 9.737 -0.3444 0.6738 0.1218 35114TIP3 H170447 3.509 10.419 9.763 3.2251 -0.4910 -0.8618 35114TIP3 H270448 3.477 10.521 9.656 -2.4011 0.3544 1.2814 35115TIP3 OH270449 1.578 0.150 1.248 0.4723 -0.4152 -0.3244 35115TIP3 H170450 1.631 0.163 1.169 2.5591 -0.7606 0.9681 35115TIP3 H270451 1.561 0.238 1.281 -0.8671 -0.2348 -1.3890 35116TIP3 OH270452 10.144 7.437 13.077 0.0129 0.1275 -0.2504 35116TIP3 H170453 10.090 7.446 12.998 -0.1048 -4.2264 -0.9413 35116TIP3 H270454 10.227 7.478 13.053 -1.4723 3.1667 -0.7203 35117TIP3 OH270455 0.406 3.980 4.877 0.0637 0.1007 -1.0570 35117TIP3 H170456 0.381 3.897 4.917 1.0049 -0.5288 -1.7267 35117TIP3 H270457 0.332 4.038 4.895 0.3724 -0.1545 1.4917 35118TIP3 OH270458 1.523 9.053 5.407 0.6437 0.1025 0.4853 35118TIP3 H170459 1.430 9.040 5.428 0.7724 0.3089 1.1932 35118TIP3 H270460 1.525 9.137 5.360 0.4109 -0.1521 0.0114 35119TIP3 OH270461 2.127 7.527 12.701 0.7327 -0.3652 -0.1305 35119TIP3 H170462 2.129 7.474 12.781 -0.5013 -0.2393 0.0046 35119TIP3 H270463 2.165 7.471 12.634 -0.3555 -1.3459 0.0509 35120TIP3 OH270464 7.184 1.641 1.141 -0.4206 0.3975 0.2945 35120TIP3 H170465 7.149 1.725 1.171 -2.4908 0.4464 -1.9567 35120TIP3 H270466 7.107 1.587 1.126 0.7781 -1.2799 -0.0743 35121TIP3 OH270467 4.964 0.344 11.470 -0.1001 -0.1697 -0.3317 35121TIP3 H170468 4.938 0.257 11.500 -2.5320 0.2866 -0.9371 35121TIP3 H270469 4.957 0.341 11.375 -0.6085 0.7710 -0.3451 35122TIP3 OH270470 11.291 9.519 11.123 -0.4802 -0.6456 0.1508 35122TIP3 H170471 11.225 9.576 11.163 -1.2439 -0.9193 -0.6803 35122TIP3 H270472 11.344 9.488 11.197 -0.2330 0.8829 0.6497 35123TIP3 OH270473 12.088 9.106 9.187 -0.4179 -0.0921 0.0113 35123TIP3 H170474 12.073 9.189 9.143 0.2303 1.1165 1.9224 35123TIP3 H270475 12.032 9.043 9.141 -1.2286 1.4810 -1.2341 35124TIP3 OH270476 0.659 9.333 0.094 0.4898 0.1252 0.0040 35124TIP3 H170477 0.583 9.279 0.116 -0.1286 0.0095 -2.1805 35124TIP3 H270478 0.733 9.286 0.134 -0.3053 -1.1051 0.1015 35125TIP3 OH270479 3.944 1.815 5.071 0.1868 0.6160 0.0315 35125TIP3 H170480 3.938 1.802 5.165 0.8907 0.9386 0.1291 35125TIP3 H270481 4.030 1.780 5.047 0.1383 0.8103 -0.4394 35126TIP3 OH270482 9.067 4.447 11.608 0.2274 -0.2177 -0.1821 35126TIP3 H170483 9.072 4.474 11.700 -0.6053 -1.2307 0.1835 35126TIP3 H270484 9.149 4.478 11.569 0.1407 1.1105 0.6560 35127TIP3 OH270485 5.014 4.728 0.568 0.4045 -0.4243 0.5325 35127TIP3 H170486 5.096 4.776 0.579 -0.6550 1.4931 0.5508 35127TIP3 H270487 4.971 4.770 0.494 -0.5948 -1.3554 0.5578 35128TIP3 OH270488 1.905 10.106 0.716 -0.5154 -0.0374 -0.3951 35128TIP3 H170489 1.939 10.169 0.780 1.5800 0.0652 -1.5131 35128TIP3 H270490 1.831 10.151 0.676 0.2233 1.2754 -0.3628 35129TIP3 OH270491 12.025 4.119 2.279 -0.0242 0.0280 0.2323 35129TIP3 H170492 12.099 4.125 2.219 0.5385 1.5343 1.0241 35129TIP3 H270493 11.971 4.048 2.243 1.3110 -0.4783 -0.8798 35130TIP3 OH270494 0.484 0.197 12.086 -0.4705 0.1196 0.2477 35130TIP3 H170495 0.402 0.243 12.099 -0.1599 1.0565 -0.8857 35130TIP3 H270496 0.542 0.261 12.045 0.7185 -0.6192 0.6918 35131TIP3 OH270497 7.311 2.309 0.641 -0.1407 -0.3492 -0.1155 35131TIP3 H170498 7.225 2.349 0.627 -0.3030 -0.7690 -0.3417 35131TIP3 H270499 7.366 2.345 0.571 0.0963 0.5545 0.5176 35132TIP3 OH270500 0.481 4.354 3.174 -0.6432 -0.2770 0.2009 35132TIP3 H170501 0.423 4.361 3.098 0.9287 -0.6622 -1.0966 35132TIP3 H270502 0.479 4.261 3.197 -0.5300 -0.2948 0.1397 35133TIP3 OH270503 0.452 11.076 3.833 -0.3023 -0.0575 -0.1094 35133TIP3 H170504 0.504 11.000 3.858 0.7358 0.8881 0.7369 35133TIP3 H270505 0.466 11.086 3.739 -1.9425 -1.9590 -0.6437 35134TIP3 OH270506 6.633 10.578 12.741 0.0211 -0.4748 0.0344 35134TIP3 H170507 6.613 10.576 12.835 -0.4565 -1.4902 -0.0841 35134TIP3 H270508 6.580 10.650 12.707 0.6385 0.2828 0.6359 35135TIP3 OH270509 10.242 4.554 2.314 0.3278 0.1191 0.7961 35135TIP3 H170510 10.275 4.479 2.362 -0.1959 -0.6188 0.0287 35135TIP3 H270511 10.159 4.576 2.357 -1.3561 -2.0125 -1.1051 35136TIP3 OH270512 1.940 10.801 1.934 -0.0589 0.1641 0.4611 35136TIP3 H170513 1.994 10.801 2.013 -0.0289 0.7689 0.4439 35136TIP3 H270514 1.996 10.761 1.867 -0.3097 -0.9424 0.8848 35137TIP3 OH270515 6.765 3.246 2.034 0.4654 0.3348 0.9575 35137TIP3 H170516 6.779 3.241 1.939 0.0891 -1.2429 0.9507 35137TIP3 H270517 6.670 3.237 2.045 0.6262 -0.9635 1.5242 35138TIP3 OH270518 10.859 3.312 12.135 0.1892 -0.2858 -0.2029 35138TIP3 H170519 10.770 3.316 12.100 0.3734 1.0145 -0.5913 35138TIP3 H270520 10.856 3.365 12.215 0.4162 -0.9698 0.2698 35139TIP3 OH270521 5.971 7.797 11.901 -0.0596 0.2117 -0.3984 35139TIP3 H170522 6.063 7.810 11.924 -0.3919 -0.1912 1.3005 35139TIP3 H270523 5.946 7.878 11.856 0.2631 1.8553 2.1278 35140TIP3 OH270524 5.163 0.772 11.475 -0.3395 0.3338 0.4896 35140TIP3 H170525 5.112 0.723 11.411 0.7721 -0.0358 -0.1424 35140TIP3 H270526 5.212 0.704 11.522 0.2418 0.7439 0.4797 35141TIP3 OH270527 9.846 6.611 3.407 0.0512 0.3509 0.3266 35141TIP3 H170528 9.839 6.680 3.473 -0.9940 0.2482 0.3308 35141TIP3 H270529 9.830 6.656 3.324 0.2598 0.2733 0.2431 35142TIP3 OH270530 3.691 1.064 11.250 0.1663 0.2239 0.1866 35142TIP3 H170531 3.672 0.984 11.200 0.0729 -0.1344 0.7882 35142TIP3 H270532 3.618 1.122 11.229 -1.3081 -0.8757 1.9090 35143TIP3 OH270533 10.229 5.852 1.686 -0.5246 0.2965 -0.1540 35143TIP3 H170534 10.231 5.758 1.669 -1.3165 0.5395 -1.9014 35143TIP3 H270535 10.151 5.865 1.740 -1.0779 0.0552 -0.8756 35144TIP3 OH270536 10.972 11.807 11.544 -0.4277 0.6970 0.0769 35144TIP3 H170537 10.983 11.792 11.450 -1.3776 -1.0103 0.1843 35144TIP3 H270538 11.058 11.787 11.582 -0.2599 0.5825 -0.3607 35145TIP3 OH270539 9.906 10.508 3.063 0.2405 0.1957 0.0213 35145TIP3 H170540 9.880 10.470 2.979 2.2404 0.9827 -1.0142 35145TIP3 H270541 9.841 10.576 3.080 -0.9055 -0.8039 -0.2382 35146TIP3 OH270542 4.950 4.438 3.942 0.7322 -0.2198 -0.3350 35146TIP3 H170543 4.975 4.529 3.962 -0.1261 0.0085 -0.2670 35146TIP3 H270544 5.026 4.402 3.897 1.4841 0.2270 0.5350 35147TIP3 OH270545 7.953 1.986 4.026 0.0377 0.3457 -0.1700 35147TIP3 H170546 7.897 1.977 4.102 -0.5348 0.4056 -0.5765 35147TIP3 H270547 7.904 1.944 3.955 0.4935 0.4223 -0.5370 35148TIP3 OH270548 5.362 1.838 1.069 0.1826 0.2869 0.7278 35148TIP3 H170549 5.449 1.866 1.096 0.8007 0.5166 -1.2923 35148TIP3 H270550 5.310 1.918 1.073 0.4232 0.4494 0.6592 35149TIP3 OH270551 7.784 10.101 11.275 1.0331 -0.4924 -0.0907 35149TIP3 H170552 7.828 10.139 11.351 0.7014 1.1584 -0.6729 35149TIP3 H270553 7.761 10.177 11.220 -0.5647 -1.4689 -0.8518 35150TIP3 OH270554 2.321 4.505 4.107 -0.3291 0.4991 0.0232 35150TIP3 H170555 2.327 4.458 4.024 0.6542 -2.3513 1.5988 35150TIP3 H270556 2.393 4.472 4.159 -2.0639 0.6737 2.7340 35151TIP3 OH270557 8.756 3.814 10.924 0.0110 -0.1225 -0.4347 35151TIP3 H170558 8.770 3.720 10.937 1.4169 0.0634 -0.4744 35151TIP3 H270559 8.708 3.820 10.841 -0.0264 -0.7955 -0.4668 35152TIP3 OH270560 0.518 1.978 4.562 -0.0299 -0.5902 -0.1650 35152TIP3 H170561 0.521 1.884 4.545 0.4309 -0.6945 0.4472 35152TIP3 H270562 0.505 2.018 4.477 0.0550 -1.1957 -0.4668 35153TIP3 OH270563 11.839 8.765 4.000 0.5151 -0.1441 -0.5803 35153TIP3 H170564 11.862 8.739 3.911 0.2298 -0.6476 -0.5141 35153TIP3 H270565 11.787 8.844 3.990 1.9563 0.8144 -0.7547 35154TIP3 OH270566 7.829 7.323 10.889 -0.4082 0.4695 -0.4841 35154TIP3 H170567 7.832 7.274 10.807 0.7993 -0.9678 0.3712 35154TIP3 H270568 7.743 7.304 10.926 0.2680 -1.5813 0.1304 35155TIP3 OH270569 10.741 7.972 2.837 0.0942 0.3474 0.3168 35155TIP3 H170570 10.748 8.041 2.770 -0.0129 -0.1276 -0.1905 35155TIP3 H270571 10.771 8.014 2.917 2.0662 0.4031 -0.3755 35156TIP3 OH270572 5.293 5.386 10.965 0.3060 0.4462 0.1990 35156TIP3 H170573 5.285 5.472 10.923 -1.1104 0.8081 1.1341 35156TIP3 H270574 5.202 5.359 10.981 0.7501 -0.9221 0.5437 35157TIP3 OH270575 8.014 9.519 12.670 -0.2731 -0.1482 0.1721 35157TIP3 H170576 8.091 9.463 12.667 0.0371 0.1679 -4.1690 35157TIP3 H270577 7.945 9.469 12.626 -0.1402 2.3137 -3.3241 35158TIP3 OH270578 3.180 10.149 5.448 -0.2116 -0.3988 0.2239 35158TIP3 H170579 3.232 10.168 5.526 -0.3543 2.4900 -0.2932 35158TIP3 H270580 3.095 10.188 5.466 -0.3740 -0.0605 -1.2056 35159TIP3 OH270581 10.651 6.348 3.982 -0.2613 -0.4787 0.0754 35159TIP3 H170582 10.614 6.288 3.918 2.4827 -2.2190 -0.0067 35159TIP3 H270583 10.615 6.319 4.066 -3.5398 1.5583 -0.4165 35160TIP3 OH270584 11.332 4.596 13.380 0.2013 -0.0050 -0.6596 35160TIP3 H170585 11.282 4.519 13.353 1.4897 -0.3590 -2.1981 35160TIP3 H270586 11.423 4.566 13.383 0.8252 1.5853 -1.9385 35161TIP3 OH270587 6.720 6.034 2.456 -0.7208 0.0070 -0.4905 35161TIP3 H170588 6.705 6.075 2.370 -1.0507 1.0107 0.0317 35161TIP3 H270589 6.666 6.085 2.516 0.7279 0.3356 0.5819 35162TIP3 OH270590 11.537 2.310 10.177 0.2667 -0.6989 -0.3381 35162TIP3 H170591 11.550 2.386 10.233 0.3323 -0.6184 -0.4615 35162TIP3 H270592 11.528 2.236 10.238 -0.9262 -0.4393 -0.1845 35163TIP3 OH270593 11.494 1.204 2.892 0.5947 0.0908 -0.2240 35163TIP3 H170594 11.583 1.240 2.885 0.3293 0.8774 0.3612 35163TIP3 H270595 11.508 1.109 2.898 1.4498 0.2516 0.6203 35164TIP3 OH270596 4.133 10.826 13.034 0.1378 -0.3218 0.2446 35164TIP3 H170597 4.077 10.752 13.059 0.9359 -0.7871 0.6987 35164TIP3 H270598 4.092 10.862 12.955 0.0011 -1.5432 -0.2558 35165TIP3 OH270599 8.089 11.376 3.603 0.3379 -0.1599 -0.2637 35165TIP3 H170600 8.156 11.308 3.614 0.5265 0.3137 1.7480 35165TIP3 H270601 8.083 11.388 3.508 0.7218 -2.5549 -0.6558 35166TIP3 OH270602 9.597 1.258 4.018 0.5883 0.1303 0.6629 35166TIP3 H170603 9.509 1.282 3.990 0.5035 -2.0590 -1.2799 35166TIP3 H270604 9.612 1.172 3.978 3.2354 -0.0131 1.7628 35167TIP3 OH270605 2.300 0.389 4.843 -0.1314 0.0840 0.1058 35167TIP3 H170606 2.308 0.374 4.937 -1.0822 -1.5921 -0.0463 35167TIP3 H270607 2.347 0.317 4.803 -0.8187 0.0664 -0.6939 35168TIP3 OH270608 5.514 11.156 5.154 -0.3650 0.3496 0.3736 35168TIP3 H170609 5.486 11.163 5.246 0.1396 0.4024 0.5287 35168TIP3 H270610 5.608 11.177 5.157 -0.0867 -0.7867 0.0096 35169TIP3 OH270611 5.088 2.312 4.729 0.0635 -0.1006 0.0521 35169TIP3 H170612 5.056 2.224 4.749 0.7966 -0.9949 -2.3638 35169TIP3 H270613 5.020 2.370 4.763 -1.2991 -1.6692 0.1658 35170TIP3 OH270614 11.994 5.807 9.806 0.3553 -0.6824 -0.3347 35170TIP3 H170615 12.061 5.756 9.850 1.1414 0.7007 0.1444 35170TIP3 H270616 11.915 5.753 9.809 0.5073 -0.8573 2.3380 35171TIP3 OH270617 5.617 3.733 10.881 -0.1434 0.5313 -0.2641 35171TIP3 H170618 5.666 3.725 10.799 0.7184 -0.1736 0.2994 35171TIP3 H270619 5.530 3.699 10.861 -0.1169 0.9120 -1.0389 35172TIP3 OH270620 6.582 7.733 4.633 -0.5032 0.2003 -0.4015 35172TIP3 H170621 6.595 7.730 4.538 1.2793 -1.0941 -0.1745 35172TIP3 H270622 6.624 7.815 4.661 2.2789 -1.1192 -0.3860 35173TIP3 OH270623 5.362 10.898 2.169 0.7514 0.7296 -0.2698 35173TIP3 H170624 5.267 10.911 2.168 0.4701 -1.0006 0.6658 35173TIP3 H270625 5.383 10.873 2.079 -0.2674 -2.2737 0.2245 35174TIP3 OH270626 4.339 11.650 0.541 0.0461 -0.3304 -0.3431 35174TIP3 H170627 4.274 11.620 0.604 2.4666 -0.0862 2.5673 35174TIP3 H270628 4.324 11.745 0.535 0.4122 -0.1902 0.7314 35175TIP3 OH270629 2.745 4.832 11.206 -0.0036 0.3070 0.4480 35175TIP3 H170630 2.679 4.773 11.168 -0.7011 0.1991 1.7636 35175TIP3 H270631 2.699 4.916 11.215 0.6955 0.8172 -0.5391 35176TIP3 OH270632 1.975 11.680 2.588 -0.3088 0.3533 -0.3023 35176TIP3 H170633 2.065 11.702 2.615 -1.2991 0.8023 3.0612 35176TIP3 H270634 1.969 11.585 2.599 -0.3557 0.3782 -0.1062 35177TIP3 OH270635 11.311 10.364 3.799 -0.2964 0.0624 -0.0046 35177TIP3 H170636 11.331 10.276 3.831 0.3942 0.5732 1.0005 35177TIP3 H270637 11.397 10.403 3.782 -0.6141 -0.0817 -2.2743 35178TIP3 OH270638 7.702 7.113 11.889 0.4570 0.3624 -0.5627 35178TIP3 H170639 7.756 7.087 11.964 -0.4949 0.7720 0.2942 35178TIP3 H270640 7.680 7.204 11.906 -0.9897 0.0353 -0.5763 35179TIP3 OH270641 1.566 7.827 3.865 0.2909 0.0040 -0.3740 35179TIP3 H170642 1.538 7.816 3.774 -0.1081 -2.6384 -0.0146 35179TIP3 H270643 1.523 7.755 3.912 0.0572 1.5972 2.0300 35180TIP3 OH270644 8.474 11.375 0.680 0.5468 0.0078 -0.0030 35180TIP3 H170645 8.441 11.285 0.686 0.4450 0.1380 1.8461 35180TIP3 H270646 8.564 11.366 0.650 -0.1665 -0.5260 -2.2171 35181TIP3 OH270647 6.540 2.311 4.758 -0.2759 0.0769 0.2554 35181TIP3 H170648 6.539 2.390 4.704 0.0396 -0.6495 -0.8448 35181TIP3 H270649 6.460 2.317 4.811 0.1039 1.4774 0.7351 35182TIP3 OH270650 10.762 9.642 11.809 0.2780 0.2479 0.0506 35182TIP3 H170651 10.750 9.720 11.756 -0.3791 -0.3266 -0.6652 35182TIP3 H270652 10.842 9.659 11.859 0.9188 0.7973 -1.1195 35183TIP3 OH270653 6.826 10.920 5.219 0.6706 -0.5653 -0.2632 35183TIP3 H170654 6.892 10.884 5.278 1.4278 0.3439 -0.5323 35183TIP3 H270655 6.742 10.898 5.259 1.1630 -0.5405 0.7922 35184TIP3 OH270656 2.431 9.061 10.560 -0.8424 0.0007 0.0228 35184TIP3 H170657 2.369 8.991 10.582 -0.2370 -0.2498 1.0416 35184TIP3 H270658 2.490 9.064 10.636 1.1355 -0.5998 -1.4199 35185TIP3 OH270659 10.973 2.465 2.226 -0.3339 0.3696 0.7338 35185TIP3 H170660 11.029 2.394 2.193 1.4293 1.7394 0.6280 35185TIP3 H270661 10.979 2.457 2.321 -1.0571 -0.2814 0.7375 35186TIP3 OH270662 10.164 10.735 4.342 -0.3052 -0.4988 -0.1416 35186TIP3 H170663 10.125 10.809 4.388 0.2328 -0.6249 0.5363 35186TIP3 H270664 10.138 10.747 4.251 0.8651 1.2721 -0.2884 35187TIP3 OH270665 2.605 7.042 12.619 -0.0411 0.0083 0.0285 35187TIP3 H170666 2.584 7.106 12.687 -1.2075 1.0227 -1.2408 35187TIP3 H270667 2.664 6.980 12.662 -0.4930 0.7939 1.8592 35188TIP3 OH270668 5.645 2.063 2.944 0.6373 -0.3438 -0.0538 35188TIP3 H170669 5.554 2.044 2.966 0.9388 -0.2244 1.3791 35188TIP3 H270670 5.652 2.158 2.951 0.7421 -0.2883 -0.7754 35189TIP3 OH270671 10.289 4.255 2.841 -0.7498 0.0301 -0.1892 35189TIP3 H170672 10.198 4.282 2.852 0.2833 2.9414 2.9303 35189TIP3 H270673 10.310 4.207 2.921 0.5437 -0.4705 -0.7944 35190TIP3 OH270674 3.928 8.784 1.782 0.3011 -0.1568 -0.3492 35190TIP3 H170675 3.878 8.784 1.700 -0.2984 -1.1431 0.0004 35190TIP3 H270676 3.931 8.692 1.808 0.1747 0.1864 0.9241 35191TIP3 OH270677 10.216 2.872 11.236 0.3590 0.4623 -0.4983 35191TIP3 H170678 10.286 2.892 11.174 -1.8505 -0.5511 -3.5697 35191TIP3 H270679 10.237 2.785 11.269 0.5616 0.1373 -1.4452 35192TIP3 OH270680 2.617 10.787 13.374 0.7989 0.2996 0.4354 35192TIP3 H170681 2.536 10.829 13.403 -0.4992 -1.1609 -0.8727 35192TIP3 H270682 2.678 10.860 13.361 0.2466 1.3008 2.9382 35193TIP3 OH270683 6.794 0.177 0.731 0.0521 0.2459 0.0991 35193TIP3 H170684 6.808 0.082 0.728 0.6607 0.3526 -2.1370 35193TIP3 H270685 6.877 0.214 0.700 -0.2603 1.5221 0.7327 35194TIP3 OH270686 10.707 11.682 4.361 0.3713 0.2082 -1.1978 35194TIP3 H170687 10.652 11.751 4.324 -1.3004 -0.0496 0.6099 35194TIP3 H270688 10.645 11.614 4.387 1.8209 -1.2172 -1.3424 35195TIP3 OH270689 9.320 10.312 2.815 -0.5384 1.0274 -0.3148 35195TIP3 H170690 9.248 10.374 2.821 0.2503 1.9905 -0.5180 35195TIP3 H270691 9.358 10.328 2.729 -0.3161 0.2574 -0.3676 35196TIP3 OH270692 11.004 1.653 5.125 0.0272 -0.0421 -0.0963 35196TIP3 H170693 10.982 1.559 5.131 0.6549 -0.1263 1.0540 35196TIP3 H270694 10.939 1.688 5.064 -1.0167 -0.9912 0.4242 35197TIP3 OH270695 2.016 1.216 0.565 -0.0812 0.8578 -0.4247 35197TIP3 H170696 1.948 1.235 0.629 -1.0117 -2.7444 -0.1608 35197TIP3 H270697 1.969 1.193 0.485 0.6805 -1.7600 -0.2189 35198TIP3 OH270698 4.419 7.261 1.558 -1.0779 -0.3562 0.3518 35198TIP3 H170699 4.475 7.253 1.480 0.2418 -1.4393 1.3619 35198TIP3 H270700 4.385 7.172 1.572 -0.0624 -0.5395 1.8674 35199TIP3 OH270701 5.608 10.973 12.656 0.3275 0.1470 0.0703 35199TIP3 H170702 5.621 11.019 12.573 1.4134 0.5011 0.4194 35199TIP3 H270703 5.552 11.031 12.708 1.3993 0.9232 0.3752 35200TIP3 OH270704 3.332 11.085 4.151 -0.6388 0.1093 -0.9597 35200TIP3 H170705 3.358 11.153 4.089 -0.9934 1.3947 0.2376 35200TIP3 H270706 3.372 11.112 4.234 -2.4937 -0.0033 0.0193 35201TIP3 OH270707 5.417 2.957 13.664 -0.2139 -0.3208 0.6314 35201TIP3 H170708 5.353 3.026 13.678 -0.4079 -0.3937 0.1227 35201TIP3 H270709 5.365 2.880 13.643 -0.0364 -0.8489 2.0667 35202TIP3 OH270710 8.650 8.781 9.789 0.7213 0.7292 -0.0759 35202TIP3 H170711 8.639 8.818 9.877 1.0879 0.6769 -0.0063 35202TIP3 H270712 8.743 8.762 9.782 0.3192 -1.7107 0.4793 35203TIP3 OH270713 11.312 10.797 0.339 -0.0316 0.0118 0.4090 35203TIP3 H170714 11.293 10.855 0.265 -0.1045 -1.7390 -0.9864 35203TIP3 H270715 11.313 10.856 0.415 -2.9868 1.4430 -0.5109 35204TIP3 OH270716 4.064 3.128 13.463 0.3007 -0.2526 0.3236 35204TIP3 H170717 4.068 3.093 13.552 -0.5117 -2.5901 -0.5122 35204TIP3 H270718 4.130 3.078 13.414 -0.5023 -0.2734 -0.7866 35205TIP3 OH270719 2.944 11.481 9.498 -0.5759 -0.5699 0.4921 35205TIP3 H170720 2.953 11.556 9.556 -0.2647 0.5523 -0.9676 35205TIP3 H270721 3.009 11.496 9.429 -1.1186 -1.7270 -0.3020 35206TIP3 OH270722 11.391 4.744 0.606 -0.0022 -0.4303 -0.6291 35206TIP3 H170723 11.324 4.764 0.672 -1.0396 -0.8127 -1.5368 35206TIP3 H270724 11.417 4.830 0.572 -1.7197 -0.3557 -1.8729 35207TIP3 OH270725 6.082 7.283 3.804 0.3517 -0.5813 0.4936 35207TIP3 H170726 6.108 7.203 3.849 2.2919 -0.2034 0.1723 35207TIP3 H270727 5.991 7.297 3.828 0.8342 -1.2849 2.9996 35208TIP3 OH270728 11.083 10.508 11.252 -0.7131 -0.1287 -0.1902 35208TIP3 H170729 11.013 10.508 11.316 0.0293 1.3046 0.6800 35208TIP3 H270730 11.039 10.511 11.167 -1.6937 -1.3353 0.2503 35209TIP3 OH270731 11.182 10.378 12.402 0.1246 0.1552 -0.2668 35209TIP3 H170732 11.154 10.297 12.359 -2.1176 -0.0170 1.3675 35209TIP3 H270733 11.145 10.372 12.490 1.9237 1.9128 0.6589 35210TIP3 OH270734 2.431 0.042 13.707 0.0754 -0.0453 -0.6244 35210TIP3 H170735 2.478 0.125 13.706 -1.4720 0.9054 0.8203 35210TIP3 H270736 2.394 0.035 13.620 0.5615 0.5662 -0.8921 35211TIP3 OH270737 2.167 10.948 1.648 -0.0927 0.0670 0.1466 35211TIP3 H170738 2.153 10.990 1.732 1.4573 2.5114 -0.7070 35211TIP3 H270739 2.235 10.882 1.665 -1.6005 -1.2569 1.2458 35212TIP3 OH270740 0.031 8.301 12.597 0.1367 0.2111 -0.1265 35212TIP3 H170741 0.123 8.329 12.603 0.3987 -0.8962 1.7125 35212TIP3 H270742 0.032 8.229 12.534 0.4783 0.4219 -0.3644 35213TIP3 OH270743 0.923 7.847 12.281 -0.7753 -0.1312 0.0255 35213TIP3 H170744 0.903 7.776 12.221 -2.5378 0.6053 -0.3215 35213TIP3 H270745 1.000 7.890 12.244 0.6848 -2.1378 0.5480 35214TIP3 OH270746 7.577 2.597 2.096 -0.1851 -0.3192 -0.3687 35214TIP3 H170747 7.654 2.646 2.068 0.2228 1.5233 3.3268 35214TIP3 H270748 7.611 2.532 2.158 -1.4274 -0.6678 -0.0228 35215TIP3 OH270749 0.648 11.643 12.724 0.0357 0.0016 0.0793 35215TIP3 H170750 0.701 11.711 12.766 -0.3351 0.0316 0.5148 35215TIP3 H270751 0.677 11.561 12.764 1.5703 -0.2926 -1.5669 35216TIP3 OH270752 7.046 4.669 2.185 0.2781 0.2560 -0.3946 35216TIP3 H170753 7.094 4.671 2.268 -1.7286 1.7039 0.8528 35216TIP3 H270754 7.070 4.751 2.141 -1.1696 1.1583 0.3942 35217TIP3 OH270755 6.389 9.835 4.294 0.3917 0.3385 0.0099 35217TIP3 H170756 6.303 9.812 4.329 -0.5027 3.6293 0.3608 35217TIP3 H270757 6.397 9.929 4.311 4.2153 0.1408 0.2514 35218TIP3 OH270758 0.804 5.672 14.218 -0.6053 -0.1999 -0.1420 35218TIP3 H170759 0.856 5.696 0.061 0.4280 -1.1813 -0.5082 35218TIP3 H270760 0.832 5.733 14.150 -0.1756 -0.5021 -0.2402 35219TIP3 OH270761 8.000 11.700 9.192 -0.1155 0.6669 0.3496 35219TIP3 H170762 8.060 11.629 9.216 -1.3370 -0.2783 0.6963 35219TIP3 H270763 7.957 11.670 9.112 -2.0780 0.0896 1.5669 35220TIP3 OH270764 4.322 3.124 11.473 -0.2422 0.5738 -0.2502 35220TIP3 H170765 4.357 3.201 11.517 -1.6900 0.2531 1.5853 35220TIP3 H270766 4.322 3.056 11.540 -1.1088 -0.3889 -1.1892 35221TIP3 OH270767 9.636 1.052 3.623 0.0888 0.3635 -0.2287 35221TIP3 H170768 9.583 1.006 3.558 0.6385 0.1030 -0.4983 35221TIP3 H270769 9.726 1.026 3.603 0.1729 -0.7131 1.4175 35222TIP3 OH270770 4.212 4.015 0.626 0.3922 0.2032 0.1883 35222TIP3 H170771 4.299 3.977 0.623 0.7977 1.1811 -1.2683 35222TIP3 H270772 4.181 4.014 0.536 -1.5536 -1.0668 0.7911 35223TIP3 OH270773 1.218 1.398 1.514 0.0700 0.1854 -0.1548 35223TIP3 H170774 1.249 1.488 1.518 0.0729 0.1276 2.2178 35223TIP3 H270775 1.272 1.358 1.446 1.4087 1.4845 0.0783 35224TIP3 OH270776 5.307 1.251 12.280 0.3012 0.0896 -0.4629 35224TIP3 H170777 5.267 1.169 12.251 0.1533 -0.3129 0.7774 35224TIP3 H270778 5.304 1.309 12.204 -2.5673 0.0418 -0.4870 35225TIP3 OH270779 11.706 8.747 3.301 0.2584 0.4704 -0.0748 35225TIP3 H170780 11.754 8.664 3.296 2.0291 1.4768 -4.3563 35225TIP3 H270781 11.647 8.745 3.226 -1.0707 2.3697 0.8279 35226TIP3 OH270782 8.428 11.795 8.768 0.1782 -0.1176 0.4541 35226TIP3 H170783 8.343 11.757 8.790 -0.2413 1.2095 1.2495 35226TIP3 H270784 8.491 11.742 8.818 -0.5476 1.2354 2.9979 35227TIP3 OH270785 10.096 4.528 10.793 -0.3943 -0.2235 0.4182 35227TIP3 H170786 10.038 4.604 10.801 -0.1307 -0.1201 1.5057 35227TIP3 H270787 10.145 4.526 10.876 2.2541 0.5624 -1.0262 35228TIP3 OH270788 8.862 4.544 1.178 0.0668 0.9708 0.8438 35228TIP3 H170789 8.941 4.554 1.125 -1.8614 0.5045 -2.3489 35228TIP3 H270790 8.816 4.627 1.170 -0.1859 0.9698 2.0319 35229TIP3 OH270791 10.796 7.355 13.738 0.0225 -0.1927 0.0199 35229TIP3 H170792 10.891 7.343 13.743 0.0982 0.3892 -0.0196 35229TIP3 H270793 10.769 7.364 13.830 -0.3547 -2.9427 0.2698 35230TIP3 OH270794 6.107 4.930 1.627 0.4045 -0.5297 -0.5414 35230TIP3 H170795 6.121 4.938 1.533 1.1506 -0.3452 -0.4261 35230TIP3 H270796 6.186 4.969 1.666 -0.8851 1.4879 0.2007 35231TIP3 OH270797 5.744 7.797 0.391 -0.2647 0.2237 0.0243 35231TIP3 H170798 5.784 7.715 0.360 -0.7252 -0.3957 1.0072 35231TIP3 H270799 5.706 7.837 0.312 2.3740 0.9234 -0.9798 35232TIP3 OH270800 11.383 10.695 11.139 0.4083 0.3382 -0.1619 35232TIP3 H170801 11.445 10.647 11.084 3.2214 0.6306 2.4710 35232TIP3 H270802 11.366 10.636 11.212 -2.1494 0.4997 -0.5357 35233TIP3 OH270803 5.778 0.657 10.668 0.0574 0.5558 0.4808 35233TIP3 H170804 5.860 0.610 10.688 -1.0934 -0.5432 3.0059 35233TIP3 H270805 5.727 0.593 10.617 -1.0554 -0.6424 2.9570 35234TIP3 OH270806 2.736 12.240 11.356 0.0687 0.2833 0.1968 35234TIP3 H170807 2.809 12.218 11.414 -0.3597 -2.0648 -0.0624 35234TIP3 H270808 2.774 12.235 11.268 0.0536 1.0112 0.1473 35235TIP3 OH270809 1.961 5.089 8.967 0.1079 -0.3878 -0.5878 35235TIP3 H170810 1.990 5.123 8.882 -0.2699 -0.7830 -0.8813 35235TIP3 H270811 1.868 5.111 8.972 0.4021 0.7531 0.2930 35236TIP3 OH270812 0.166 10.948 0.144 0.5328 0.1850 0.5909 35236TIP3 H170813 0.213 11.031 0.155 -0.2710 0.4423 2.3440 35236TIP3 H270814 0.131 10.928 0.231 0.5973 -1.9382 0.1855 35237TIP3 OH270815 0.370 3.444 12.366 -0.0592 -0.6108 -0.4075 35237TIP3 H170816 0.439 3.499 12.402 -1.9603 0.9531 1.0264 35237TIP3 H270817 0.362 3.371 12.427 0.1060 -0.6388 -0.4195 35238TIP3 OH270818 1.235 7.664 10.418 0.2679 -0.1691 0.1279 35238TIP3 H170819 1.263 7.596 10.479 0.8448 0.7599 0.9281 35238TIP3 H270820 1.208 7.737 10.473 -0.0173 0.3816 -0.7168 35239TIP3 OH270821 11.822 1.882 3.320 -0.6251 0.8069 -0.0978 35239TIP3 H170822 11.889 1.846 3.262 0.3888 2.0444 0.2469 35239TIP3 H270823 11.747 1.825 3.309 0.2666 -0.2307 -1.0122 35240TIP3 OH270824 5.158 8.896 2.842 0.4369 0.4499 0.0893 35240TIP3 H170825 5.068 8.894 2.810 0.6131 -2.6626 -0.5062 35240TIP3 H270826 5.149 8.913 2.936 -0.9685 -1.6861 0.4053 35241TIP3 OH270827 2.558 8.594 12.846 -0.2761 0.1768 0.1267 35241TIP3 H170828 2.518 8.679 12.864 0.1781 0.3662 0.2700 35241TIP3 H270829 2.539 8.541 12.924 -0.5313 0.1584 0.0520 35242TIP3 OH270830 5.695 3.064 2.158 -0.0647 -0.4485 -0.5460 35242TIP3 H170831 5.614 3.110 2.135 -0.5807 -1.7089 -1.3788 35242TIP3 H270832 5.703 3.074 2.253 1.1503 3.3927 -0.8715 35243TIP3 OH270833 2.355 12.232 14.216 -0.3737 -0.0783 -0.8200 35243TIP3 H170834 2.387 12.144 14.195 0.0695 0.2446 -1.5278 35243TIP3 H270835 2.389 0.026 14.146 0.8815 0.9896 0.5617 35244TIP3 OH270836 0.615 2.538 11.058 0.1988 -0.1362 0.6837 35244TIP3 H170837 0.696 2.495 11.030 -0.0711 0.2712 -0.7841 35244TIP3 H270838 0.549 2.508 10.996 -0.5323 0.4234 1.1805 35245TIP3 OH270839 0.602 0.122 3.349 -0.0788 0.7492 0.6730 35245TIP3 H170840 0.668 0.189 3.365 0.0535 0.7528 0.1528 35245TIP3 H270841 0.649 0.039 3.358 0.2711 0.7650 -0.7515 35246TIP3 OH270842 8.552 9.078 12.806 -0.1862 -0.4442 -0.1829 35246TIP3 H170843 8.503 9.147 12.761 -0.3560 0.3485 1.1924 35246TIP3 H270844 8.489 9.006 12.815 -0.6737 0.0321 0.2865 35247TIP3 OH270845 10.829 12.091 3.504 0.4026 0.1101 0.6641 35247TIP3 H170846 10.859 12.000 3.495 -1.9572 -0.7851 0.9061 35247TIP3 H270847 10.897 12.134 3.555 0.6109 -2.1367 2.4662 35248TIP3 OH270848 11.787 5.763 0.715 -0.2620 0.1350 -0.1065 35248TIP3 H170849 11.750 5.851 0.708 0.3822 0.4345 0.1568 35248TIP3 H270850 11.805 5.753 0.809 2.0958 0.7508 -0.4357 35249TIP3 OH270851 7.669 1.343 3.041 0.0103 -0.4289 -0.3381 35249TIP3 H170852 7.672 1.323 3.134 -0.5902 -0.6253 -0.3529 35249TIP3 H270853 7.718 1.272 2.999 1.1179 0.1819 -0.1059 35250TIP3 OH270854 12.247 7.309 14.001 0.4173 -0.5392 0.1297 35250TIP3 H170855 0.030 7.318 13.916 2.6639 2.7563 1.4391 35250TIP3 H270856 0.048 7.345 14.064 -2.2250 -0.3412 2.8333 35251TIP3 OH270857 5.819 4.656 2.380 -0.2642 0.0638 0.4600 35251TIP3 H170858 5.767 4.579 2.354 2.5072 -1.9773 0.4497 35251TIP3 H270859 5.839 4.641 2.472 0.4503 0.6976 0.4153 35252TIP3 OH270860 10.164 5.046 10.397 0.5358 0.2563 0.0256 35252TIP3 H170861 10.143 5.008 10.312 -0.9638 2.6080 -0.7553 35252TIP3 H270862 10.087 5.029 10.451 1.1346 -0.4730 0.6768 35253TIP3 OH270863 1.248 5.437 13.415 0.1144 0.3539 0.0252 35253TIP3 H170864 1.226 5.475 13.500 0.6380 -0.6589 0.6362 35253TIP3 H270865 1.330 5.481 13.390 0.9405 -0.6402 0.9236 35254TIP3 OH270866 4.915 11.101 9.516 -0.7395 -0.0615 0.5212 35254TIP3 H170867 4.916 11.171 9.451 1.6275 1.4464 2.0422 35254TIP3 H270868 4.850 11.128 9.580 0.3196 0.9128 1.2161 35255TIP3 OH270869 0.201 6.570 1.648 -0.7625 -0.0583 -0.0775 35255TIP3 H170870 0.142 6.630 1.695 -2.5989 -1.0190 -1.0304 35255TIP3 H270871 0.173 6.576 1.556 0.3721 -0.8602 -0.4975 35256TIP3 OH270872 2.850 6.301 1.027 -0.3799 -0.8824 0.4585 35256TIP3 H170873 2.758 6.306 1.000 -0.1409 2.7123 -0.0659 35256TIP3 H270874 2.892 6.248 0.959 -1.8276 -1.6538 0.1269 35257TIP3 OH270875 1.047 2.857 13.566 0.6884 -0.3050 0.1877 35257TIP3 H170876 0.960 2.895 13.549 1.2346 1.1760 0.5835 35257TIP3 H270877 1.068 2.810 13.485 -0.8818 -1.5307 0.4343 35258TIP3 OH270878 8.853 11.549 0.424 0.1496 0.3038 0.3196 35258TIP3 H170879 8.789 11.530 0.493 -1.2295 -0.7655 -1.1886 35258TIP3 H270880 8.852 11.644 0.417 -1.1296 0.3293 0.4964 35259TIP3 OH270881 9.208 7.728 10.245 0.3206 -0.2933 0.6313 35259TIP3 H170882 9.169 7.804 10.288 2.0605 1.1804 -0.2153 35259TIP3 H270883 9.253 7.765 10.169 1.1728 -2.2004 0.1483 35260TIP3 OH270884 10.791 3.250 11.663 0.0159 0.1087 0.1767 35260TIP3 H170885 10.856 3.269 11.731 1.0572 -1.8778 -0.2025 35260TIP3 H270886 10.715 3.217 11.711 0.0832 0.4024 0.4869 35261TIP3 OH270887 7.011 12.228 10.474 0.4377 -0.0929 0.2583 35261TIP3 H170888 6.976 12.140 10.490 -0.1212 0.2045 0.7038 35261TIP3 H270889 6.942 0.026 10.505 0.9221 0.5020 0.2151 35262TIP3 OH270890 1.201 11.261 3.367 -0.2035 0.0572 0.1613 35262TIP3 H170891 1.295 11.257 3.382 -0.1088 -0.4318 -0.4916 35262TIP3 H270892 1.166 11.186 3.416 0.0304 -1.1439 -1.4079 35263TIP3 OH270893 10.733 8.986 0.940 0.6279 0.4367 -0.1943 35263TIP3 H170894 10.821 8.998 0.905 0.5955 -0.2504 -0.5319 35263TIP3 H270895 10.696 9.074 0.943 1.1668 0.6768 -0.4692 35264TIP3 OH270896 6.916 10.345 4.142 -0.1183 -0.5819 0.7331 35264TIP3 H170897 6.942 10.278 4.206 0.4195 -2.4054 -1.2652 35264TIP3 H270898 6.971 10.327 4.065 -0.0287 2.1318 0.0591 35265TIP3 OH270899 6.050 6.935 12.019 0.4568 -0.5301 -0.1480 35265TIP3 H170900 5.984 6.893 11.964 1.3481 -0.9817 -0.9052 35265TIP3 H270901 6.126 6.877 12.014 1.6140 0.9813 -0.9869 35266TIP3 OH270902 7.926 9.820 12.021 0.3362 0.0394 0.6936 35266TIP3 H170903 7.846 9.807 12.071 0.9284 -0.1732 1.6097 35266TIP3 H270904 7.986 9.752 12.053 0.3935 -0.7725 -1.0398 35267TIP3 OH270905 3.278 4.769 13.943 -0.2690 0.4504 -0.6084 35267TIP3 H170906 3.237 4.784 13.858 0.4857 0.4547 -0.9865 35267TIP3 H270907 3.213 4.720 13.993 -1.2439 1.5708 -0.7218 35268TIP3 OH270908 4.171 4.749 0.261 0.5696 0.6990 0.5025 35268TIP3 H170909 4.179 4.703 0.345 -2.3841 -0.8848 0.0353 35268TIP3 H270910 4.101 4.813 0.276 -3.0355 -2.3468 -1.6411 35269TIP3 OH270911 10.853 4.251 2.136 0.3170 -0.0037 0.2686 35269TIP3 H170912 10.883 4.311 2.205 1.1116 -0.4650 0.3388 35269TIP3 H270913 10.799 4.187 2.182 -0.6315 0.7136 0.1758 35270TIP3 OH270914 5.906 10.036 3.179 0.4358 0.0012 -0.2667 35270TIP3 H170915 5.933 10.128 3.171 -0.2767 0.3179 0.8469 35270TIP3 H270916 5.909 10.003 3.089 2.4099 0.6062 -0.4763 35271TIP3 OH270917 4.713 11.941 4.484 0.2402 -0.1020 -0.6188 35271TIP3 H170918 4.802 11.976 4.490 0.1780 -0.1893 1.2944 35271TIP3 H270919 4.702 11.920 4.391 1.6570 1.3341 -1.1529 35272TIP3 OH270920 6.661 11.313 11.039 -0.2852 -0.1312 -0.1449 35272TIP3 H170921 6.679 11.234 10.988 1.5206 0.0056 0.1871 35272TIP3 H270922 6.585 11.353 10.997 -0.4331 -1.3775 -1.1019 35273TIP3 OH270923 2.625 8.838 5.561 0.0780 0.4189 -0.2012 35273TIP3 H170924 2.698 8.781 5.586 0.7122 1.1695 -0.2983 35273TIP3 H270925 2.577 8.787 5.496 0.4418 -0.1337 -0.0497 35274TIP3 OH270926 6.954 0.421 0.853 0.0557 0.1355 0.5981 35274TIP3 H170927 6.865 0.456 0.864 0.2069 1.1331 -0.9760 35274TIP3 H270928 6.968 0.423 0.758 0.5434 -3.1545 0.4964 35275TIP3 OH270929 8.602 2.271 1.210 0.2197 0.2836 -0.0677 35275TIP3 H170930 8.532 2.331 1.234 -1.0496 -1.3074 0.4104 35275TIP3 H270931 8.573 2.232 1.127 1.8346 1.5217 -1.2745 35276TIP3 OH270932 6.976 5.207 10.131 -0.3189 -0.0087 -0.3509 35276TIP3 H170933 7.041 5.172 10.071 -0.1734 -1.4891 0.5882 35276TIP3 H270934 6.892 5.179 10.094 -0.1739 -2.3645 0.8686 35277TIP3 OH270935 0.263 0.811 0.615 -0.4325 -0.4877 -0.0389 35277TIP3 H170936 0.298 0.730 0.653 1.9209 -0.2102 -1.4365 35277TIP3 H270937 0.325 0.879 0.640 -0.4117 0.2184 -1.8259 35278TIP3 OH270938 3.498 11.693 12.510 0.6034 0.3560 0.0721 35278TIP3 H170939 3.583 11.681 12.551 1.2694 -1.4495 -1.6900 35278TIP3 H270940 3.459 11.605 12.509 0.5658 0.3336 -2.9269 35279TIP3 OH270941 9.748 10.705 10.913 0.4403 0.5911 -0.2092 35279TIP3 H170942 9.841 10.720 10.931 1.1282 -2.6158 -0.5199 35279TIP3 H270943 9.714 10.669 10.994 -0.1990 0.4920 -0.5193 35280TIP3 OH270944 6.045 5.564 0.942 -0.1407 -0.0055 0.1456 35280TIP3 H170945 6.140 5.554 0.938 -0.2146 -1.0744 0.5932 35280TIP3 H270946 6.029 5.611 1.024 -0.0308 -0.5926 0.5135 35281TIP3 OH270947 2.747 4.084 10.324 -0.3737 -0.2192 -0.3282 35281TIP3 H170948 2.801 4.161 10.312 -1.1622 0.4079 0.0537 35281TIP3 H270949 2.715 4.091 10.414 -2.7246 0.5284 -1.1464 35282TIP3 OH270950 8.490 8.848 0.113 -0.7979 0.3649 0.4986 35282TIP3 H170951 8.545 8.887 0.180 1.0942 -1.7380 0.2604 35282TIP3 H270952 8.504 8.903 0.036 -0.0075 0.5730 0.7865 35283TIP3 OH270953 4.840 7.943 1.778 -0.6950 0.6186 -0.1329 35283TIP3 H170954 4.833 8.038 1.767 -0.7200 0.5594 -0.6314 35283TIP3 H270955 4.757 7.918 1.818 0.4342 1.1920 2.7977 35284TIP3 OH270956 3.688 0.711 11.413 0.5777 -0.1912 0.3210 35284TIP3 H170957 3.747 0.784 11.432 -0.8283 0.8429 0.8840 35284TIP3 H270958 3.666 0.722 11.320 -0.2724 0.6157 0.6036 35285TIP3 OH270959 8.239 7.969 4.448 -0.1972 -0.7205 0.0998 35285TIP3 H170960 8.199 7.922 4.375 -2.2392 2.3309 -0.9470 35285TIP3 H270961 8.169 8.027 4.480 1.6172 0.3829 2.3886 35286TIP3 OH270962 11.720 7.359 11.366 0.1383 -0.0643 -0.2101 35286TIP3 H170963 11.674 7.298 11.423 -0.9612 0.7145 -0.2234 35286TIP3 H270964 11.720 7.318 11.280 1.3764 -1.0257 0.2242 35287TIP3 OH270965 11.349 9.615 2.596 -0.1825 0.2294 0.2824 35287TIP3 H170966 11.434 9.659 2.596 -0.9709 1.8274 -0.3240 35287TIP3 H270967 11.363 9.539 2.540 0.7374 0.7206 -0.1991 35288TIP3 OH270968 6.559 0.148 11.367 -0.2363 -0.0657 0.4114 35288TIP3 H170969 6.582 0.241 11.361 -1.7602 0.4293 1.3998 35288TIP3 H270970 6.465 0.145 11.346 -0.0000 -1.5218 -0.5399 35289TIP3 OH270971 1.309 5.732 13.034 -0.0223 0.8817 -0.3429 35289TIP3 H170972 1.258 5.671 13.088 -1.2506 -0.1589 -2.5285 35289TIP3 H270973 1.248 5.804 13.016 -1.1790 -0.7176 -3.5842 35290TIP3 OH270974 10.448 4.489 1.524 0.2931 -0.4167 0.0213 35290TIP3 H170975 10.417 4.412 1.476 -1.3943 1.2246 -1.7077 35290TIP3 H270976 10.509 4.532 1.464 -1.3979 1.3623 -0.5216 35291TIP3 OH270977 1.434 7.132 3.510 0.4823 -0.1246 0.5451 35291TIP3 H170978 1.449 7.140 3.604 0.8202 -2.6567 0.7746 35291TIP3 H270979 1.339 7.140 3.500 0.2287 -1.7147 1.3843 35292TIP3 OH270980 5.534 11.631 1.647 0.2855 -0.1269 -0.1556 35292TIP3 H170981 5.462 11.662 1.592 0.7544 0.9853 -0.1833 35292TIP3 H270982 5.502 11.550 1.686 -1.3519 0.7950 0.5297 35293TIP3 OH270983 9.924 6.819 2.382 -0.2868 -0.1391 -0.0347 35293TIP3 H170984 9.961 6.761 2.316 -0.2809 -0.7947 0.5335 35293TIP3 H270985 9.947 6.778 2.465 0.0766 0.9064 0.3872 35294TIP3 OH270986 6.262 0.816 3.461 -0.2244 0.1021 -0.5862 35294TIP3 H170987 6.260 0.824 3.557 0.4785 -0.3538 -0.5193 35294TIP3 H270988 6.233 0.726 3.444 1.8228 -0.6178 -0.6269 35295TIP3 OH270989 7.021 2.402 0.020 -0.3247 -0.4403 -0.1856 35295TIP3 H170990 6.989 2.427 14.166 0.8162 -1.0079 -0.8076 35295TIP3 H270991 7.024 2.306 0.017 -0.1335 -0.4537 0.4256 35296TIP3 OH270992 9.566 8.672 11.069 -0.1367 -0.4061 -0.5422 35296TIP3 H170993 9.489 8.624 11.100 0.9854 -2.1486 -0.3084 35296TIP3 H270994 9.618 8.686 11.148 -0.7715 1.9290 -0.4774 35297TIP3 OH270995 5.199 2.203 10.364 -0.3176 -0.3743 -0.1084 35297TIP3 H170996 5.245 2.158 10.435 -0.9600 -0.3826 0.3093 35297TIP3 H270997 5.123 2.243 10.406 -0.9944 -0.8307 -0.8778 35298TIP3 OH270998 5.330 0.865 2.668 0.2821 -0.2283 -0.2930 35298TIP3 H170999 5.246 0.895 2.705 0.1909 -0.7678 -0.0529 35298TIP3 H271000 5.388 0.940 2.679 -0.6824 0.8837 -2.2706 35299TIP3 OH271001 8.438 9.623 0.357 -0.0096 -0.1780 0.1357 35299TIP3 H171002 8.452 9.688 0.288 1.4197 -0.2835 0.3076 35299TIP3 H271003 8.438 9.674 0.438 2.3268 -0.4874 0.3779 35300TIP3 OH271004 2.009 11.830 3.712 0.1801 -0.1797 0.0128 35300TIP3 H171005 1.978 11.919 3.692 -1.4022 -0.9207 -1.0121 35300TIP3 H271006 2.096 11.826 3.672 0.9598 1.3684 1.3849 35301TIP3 OH271007 1.194 9.872 1.662 0.2084 -0.2456 -0.2721 35301TIP3 H171008 1.246 9.951 1.648 0.1183 0.1190 1.3108 35301TIP3 H271009 1.115 9.886 1.610 0.2690 0.6274 -0.1415 35302TIP3 OH271010 0.457 2.601 13.578 0.7673 -0.4162 -0.1024 35302TIP3 H171011 0.453 2.680 13.632 -1.1542 0.3214 -1.2632 35302TIP3 H271012 0.498 2.630 13.497 -0.9447 -0.3168 -0.9601 35303TIP3 OH271013 8.144 8.774 0.567 0.0796 -0.8628 -0.4330 35303TIP3 H171014 8.098 8.729 0.496 -1.5934 -0.6463 0.4562 35303TIP3 H271015 8.074 8.804 0.625 1.3362 0.0873 0.6459 35304TIP3 OH271016 8.094 2.125 0.387 0.2480 -0.3655 -0.1499 35304TIP3 H171017 8.163 2.106 0.324 0.8758 1.7505 -0.1781 35304TIP3 H271018 8.122 2.081 0.467 0.9099 -0.6761 -0.5410 35305TIP3 OH271019 10.980 11.529 9.485 0.0710 -0.7311 0.2101 35305TIP3 H171020 10.907 11.561 9.537 0.3257 -1.3719 0.9967 35305TIP3 H271021 10.971 11.433 9.487 -1.6135 -0.8154 -3.4182 35306TIP3 OH271022 9.034 0.418 1.190 0.0155 -0.1457 -0.0675 35306TIP3 H171023 8.971 0.368 1.241 -1.8659 1.0440 -1.1121 35306TIP3 H271024 8.991 0.433 1.105 -0.3935 4.6233 0.6785 35307TIP3 OH271025 1.266 3.851 3.306 -0.5304 0.2117 0.5152 35307TIP3 H171026 1.181 3.872 3.268 -0.4953 -0.3342 0.1184 35307TIP3 H271027 1.329 3.894 3.247 -0.2579 -3.4314 -2.2574 35308TIP3 OH271028 6.663 8.554 0.865 -0.2799 -0.1958 -0.2307 35308TIP3 H171029 6.589 8.602 0.901 -0.7391 -0.1126 -1.2397 35308TIP3 H271030 6.736 8.616 0.867 -0.9363 0.6856 -1.7988 35309TIP3 OH271031 2.840 4.209 2.337 -0.0875 -0.0878 -0.0216 35309TIP3 H171032 2.882 4.233 2.254 -2.6570 -0.8243 -1.6409 35309TIP3 H271033 2.805 4.292 2.371 -2.3102 -0.2447 -1.7055 35310TIP3 OH271034 6.785 1.248 1.775 -0.0535 0.1593 -0.4061 35310TIP3 H171035 6.778 1.332 1.729 -0.5967 -0.1756 -0.9661 35310TIP3 H271036 6.695 1.229 1.804 -0.1102 -0.6426 -1.0665 35311TIP3 OH271037 1.355 2.693 12.620 -0.1419 0.0545 -0.3048 35311TIP3 H171038 1.414 2.625 12.587 1.7537 2.5690 -2.5497 35311TIP3 H271039 1.327 2.741 12.542 -2.8090 0.8708 1.0168 35312TIP3 OH271040 9.219 0.622 4.628 0.1529 1.3077 -0.2129 35312TIP3 H171041 9.177 0.699 4.665 0.1211 1.3095 -0.2518 35312TIP3 H271042 9.258 0.653 4.546 0.5304 1.3848 -0.0047 35313TIP3 OH271043 3.365 9.219 10.384 0.1486 0.2592 0.0503 35313TIP3 H171044 3.380 9.288 10.449 -1.2781 1.5235 -0.8926 35313TIP3 H271045 3.403 9.253 10.303 -0.3207 -0.1626 -0.3581 35314TIP3 OH271046 0.904 3.120 13.831 -0.1534 -0.0675 0.4737 35314TIP3 H171047 0.974 3.173 13.869 0.1562 -0.2868 0.2211 35314TIP3 H271048 0.948 3.039 13.805 -0.0875 0.5267 -1.4474 35315TIP3 OH271049 10.631 1.820 2.035 -0.0170 0.1576 -0.8010 35315TIP3 H171050 10.561 1.765 2.002 -0.3814 -0.0194 0.2292 35315TIP3 H271051 10.693 1.759 2.074 -0.7835 0.4745 1.0237 35316TIP3 OH271052 4.341 0.660 11.536 -0.3307 0.2542 -0.2100 35316TIP3 H171053 4.405 0.623 11.597 0.9876 0.1490 -1.5920 35316TIP3 H271054 4.302 0.734 11.584 0.4361 -0.0153 0.8637 35317TIP3 OH271055 10.217 6.009 12.679 -0.3081 0.5802 -0.2207 35317TIP3 H171056 10.123 5.998 12.667 -1.0548 4.0532 1.3383 35317TIP3 H271057 10.239 6.086 12.628 1.5850 0.2805 0.0489 35318TIP3 OH271058 9.428 10.825 2.130 0.3430 0.5375 0.3231 35318TIP3 H171059 9.335 10.841 2.111 -0.0039 -1.9714 -0.4630 35318TIP3 H271060 9.466 10.800 2.045 1.6189 0.8732 0.7675 35319TIP3 OH271061 12.103 8.959 0.461 0.0195 0.2295 0.0083 35319TIP3 H171062 12.134 8.881 0.414 1.6143 0.9182 -0.1424 35319TIP3 H271063 12.089 8.929 0.551 -0.2373 -0.4249 -0.2412 35320TIP3 OH271064 6.085 2.668 3.443 -0.0204 0.4935 -0.4717 35320TIP3 H171065 6.039 2.751 3.447 0.4517 0.7131 1.3629 35320TIP3 H271066 6.173 2.688 3.473 0.2898 -0.5600 -0.6272 35321TIP3 OH271067 1.611 4.912 2.422 -0.0414 -0.0697 -0.2034 35321TIP3 H171068 1.656 4.939 2.342 1.7432 -0.3021 0.6707 35321TIP3 H271069 1.641 4.822 2.437 -0.8503 -0.2493 0.3920 35322TIP3 OH271070 2.794 0.347 5.055 -0.5281 0.2753 0.0482 35322TIP3 H171071 2.876 0.305 5.080 -1.1004 0.9012 3.3950 35322TIP3 H271072 2.725 0.290 5.092 -1.4453 1.6598 0.5490 35323TIP3 OH271073 12.065 2.587 10.720 -0.3831 -0.2843 0.2415 35323TIP3 H171074 12.087 2.680 10.723 -1.0359 -0.0143 -1.7554 35323TIP3 H271075 11.984 2.583 10.670 -0.7892 -1.8852 0.9528 35324TIP3 OH271076 4.593 0.037 11.662 -0.1991 -0.3052 -0.4261 35324TIP3 H171077 4.516 0.058 11.716 -0.3802 -0.1564 -0.7382 35324TIP3 H271078 4.559 12.240 11.594 0.2700 -1.4668 0.3225 35325TIP3 OH271079 8.717 2.641 1.539 -0.0043 -0.4406 -0.6802 35325TIP3 H171080 8.773 2.660 1.463 -1.0419 1.1024 -1.1212 35325TIP3 H271081 8.759 2.686 1.612 0.4441 -1.0585 -0.5524 35326TIP3 OH271082 2.116 2.000 8.904 0.1444 0.1518 0.1006 35326TIP3 H171083 2.077 1.913 8.901 0.6857 -0.1132 0.4480 35326TIP3 H271084 2.046 2.058 8.933 0.1980 -0.4363 1.4606 35327TIP3 OH271085 8.680 6.153 10.701 0.1083 -0.2722 -0.1400 35327TIP3 H171086 8.703 6.177 10.791 1.1832 0.5255 -0.5989 35327TIP3 H271087 8.617 6.219 10.673 0.8821 0.3571 -0.4418 35328TIP3 OH271088 5.491 1.639 4.293 0.7617 -0.1943 -0.7084 35328TIP3 H171089 5.412 1.612 4.246 0.8320 -1.6283 -0.0423 35328TIP3 H271090 5.465 1.719 4.339 -0.0296 -0.1500 -1.2060 35329TIP3 OH271091 5.106 6.771 0.763 -0.8500 0.0088 -0.3444 35329TIP3 H171092 5.092 6.769 0.668 -0.8244 1.8877 -0.4169 35329TIP3 H271093 5.029 6.815 0.798 0.1151 1.2963 0.2569 35330TIP3 OH271094 1.728 1.310 1.426 -0.3626 0.1464 -0.5982 35330TIP3 H171095 1.756 1.219 1.423 -2.9654 -0.7222 -1.3074 35330TIP3 H271096 1.792 1.357 1.373 2.2673 -0.8294 1.5175 35331TIP3 OH271097 1.709 8.273 0.821 -0.0473 0.0792 -0.3767 35331TIP3 H171098 1.790 8.283 0.771 0.1136 0.9207 0.0279 35331TIP3 H271099 1.683 8.182 0.808 -0.7015 0.5486 -3.0855 35332TIP3 OH271100 8.846 11.933 13.382 0.2987 0.5548 0.0261 35332TIP3 H171101 8.929 11.970 13.352 0.1800 2.3758 1.6795 35332TIP3 H271102 8.780 11.978 13.330 0.3164 -1.5709 -1.9446 35333TIP3 OH271103 10.118 7.744 4.197 0.1373 0.0006 0.3616 35333TIP3 H171104 10.144 7.797 4.272 -0.8893 2.0177 -0.6254 35333TIP3 H271105 10.171 7.778 4.125 -0.6228 -0.2257 -0.3178 35334TIP3 OH271106 6.778 9.534 12.858 -0.0908 0.1217 0.2717 35334TIP3 H171107 6.705 9.473 12.864 -0.4051 0.0711 -2.6730 35334TIP3 H271108 6.853 9.484 12.891 -0.6858 -1.2136 -0.3202 35335TIP3 OH271109 11.120 1.060 10.260 -0.1723 -0.0845 -0.3455 35335TIP3 H171110 11.134 0.998 10.188 0.2850 1.0727 -1.2881 35335TIP3 H271111 11.160 1.017 10.336 -0.2909 -1.1510 -0.8572 35336TIP3 OH271112 3.600 3.685 0.308 -0.1967 0.3362 0.2830 35336TIP3 H171113 3.680 3.670 0.359 0.4446 1.9782 -0.1816 35336TIP3 H271114 3.530 3.662 0.369 0.5351 2.3994 2.0830 35337TIP3 OH271115 3.557 8.965 0.141 -0.1609 0.1798 -0.0047 35337TIP3 H171116 3.597 8.894 0.190 -0.6257 -1.1437 -1.4528 35337TIP3 H271117 3.497 8.921 0.080 -1.2680 1.8836 -0.2094 35338TIP3 OH271118 11.758 10.179 2.620 0.2885 0.1384 -0.1978 35338TIP3 H171119 11.753 10.144 2.531 1.4251 -1.4913 0.3299 35338TIP3 H271120 11.718 10.111 2.674 -0.4016 1.1218 0.5652 35339TIP3 OH271121 2.194 5.424 12.672 -0.2310 -0.0315 0.2688 35339TIP3 H171122 2.199 5.384 12.585 0.2370 1.4357 -0.4146 35339TIP3 H271123 2.130 5.494 12.663 2.2111 2.3120 0.1408 35340TIP3 OH271124 1.626 12.234 1.839 -0.2146 -0.3750 0.8458 35340TIP3 H171125 1.675 12.153 1.846 0.7001 0.2531 2.3536 35340TIP3 H271126 1.581 12.243 1.924 -0.5886 0.4966 0.5750 35341TIP3 OH271127 10.830 10.053 8.685 0.1698 0.5005 0.4732 35341TIP3 H171128 10.908 10.053 8.741 -0.1042 -0.1862 0.8728 35341TIP3 H271129 10.857 10.004 8.607 0.3722 0.9405 0.2659 35342TIP3 OH271130 7.384 2.296 13.078 0.2878 -0.0300 -0.3914 35342TIP3 H171131 7.396 2.377 13.028 -0.3671 0.4631 0.2215 35342TIP3 H271132 7.413 2.226 13.019 1.6425 0.7060 -0.6324 35343TIP3 OH271133 4.185 4.603 3.750 -0.5321 -0.3898 -0.2814 35343TIP3 H171134 4.216 4.552 3.675 0.6213 -0.9706 0.5642 35343TIP3 H271135 4.167 4.690 3.713 -0.8744 -0.9133 -1.4032 35344TIP3 OH271136 0.211 0.008 12.049 0.4061 -0.2870 -0.5377 35344TIP3 H171137 0.284 0.059 12.016 -0.0934 -0.2349 -1.5990 35344TIP3 H271138 0.236 12.247 12.139 2.6125 -1.9522 -1.4679 35345TIP3 OH271139 6.239 0.186 5.621 -0.3170 -0.1135 0.1086 35345TIP3 H171140 6.252 0.259 5.682 0.3603 0.0460 -0.2154 35345TIP3 H271141 6.326 0.170 5.584 -0.4000 -1.2760 0.3848 35346TIP3 OH271142 2.390 4.693 8.880 -0.7564 0.4186 0.1680 35346TIP3 H171143 2.370 4.599 8.885 -1.0624 0.4813 0.1686 35346TIP3 H271144 2.476 4.697 8.839 -1.1261 0.1695 -0.6511 35347TIP3 OH271145 6.360 7.824 13.291 0.5349 0.6149 -0.4361 35347TIP3 H171146 6.348 7.732 13.313 -0.9138 0.6030 -1.1720 35347TIP3 H271147 6.449 7.844 13.320 -0.4211 0.0546 3.4760 35348TIP3 OH271148 0.805 3.540 8.561 0.5722 0.2392 0.0087 35348TIP3 H171149 0.812 3.460 8.508 2.0365 -0.3362 0.9966 35348TIP3 H271150 0.711 3.553 8.573 0.2955 -1.1570 -0.4572 35349TIP3 OH271151 9.117 1.101 9.045 -0.1583 0.3518 -0.4725 35349TIP3 H171152 9.163 1.173 9.089 -0.8241 0.2839 0.3817 35349TIP3 H271153 9.033 1.139 9.018 -1.6944 -0.6786 2.3666 35350TIP3 OH271154 10.191 6.774 4.771 0.0748 0.5389 0.8943 35350TIP3 H171155 10.140 6.838 4.821 -0.1456 0.4349 0.8055 35350TIP3 H271156 10.252 6.737 4.834 -1.1631 -0.6339 1.4544 35351TIP3 OH271157 12.026 1.159 11.077 -0.1038 0.1620 -0.0646 35351TIP3 H171158 12.046 1.164 11.170 2.0274 1.3981 -0.5146 35351TIP3 H271159 12.011 1.250 11.051 0.7352 0.0047 -1.1727 35352TIP3 OH271160 5.811 0.577 2.066 -0.2075 -0.2855 0.1922 35352TIP3 H171161 5.854 0.520 2.002 1.0749 0.9721 -0.1105 35352TIP3 H271162 5.867 0.572 2.144 0.0215 0.6970 0.0973 35353TIP3 OH271163 6.772 6.621 12.798 0.0305 0.0813 0.1869 35353TIP3 H171164 6.682 6.618 12.830 -0.1614 1.1582 -0.2073 35353TIP3 H271165 6.824 6.584 12.869 -0.8998 -2.5428 -0.3946 35354TIP3 OH271166 10.254 4.737 9.764 0.2822 -0.1736 0.0863 35354TIP3 H171167 10.303 4.771 9.689 0.0320 0.1286 0.0571 35354TIP3 H271168 10.284 4.789 9.838 -0.0135 0.0359 0.0633 35355TIP3 OH271169 6.083 0.669 2.006 -0.0649 -0.2226 0.6126 35355TIP3 H171170 6.099 0.711 1.921 -1.8364 -0.5270 0.0961 35355TIP3 H271171 5.996 0.699 2.031 -0.6651 -2.2271 1.0432 35356TIP3 OH271172 6.078 4.924 13.132 0.2775 -1.0481 0.6131 35356TIP3 H171173 6.140 4.931 13.205 1.6947 -0.9172 -0.5576 35356TIP3 H271174 6.066 4.829 13.120 -0.3304 -1.0694 1.2853 35357TIP3 OH271175 10.894 3.893 5.327 -0.1098 -0.1738 0.4783 35357TIP3 H171176 10.920 3.902 5.419 -3.6809 -1.7789 1.8338 35357TIP3 H271177 10.922 3.805 5.302 -0.6400 -0.3851 0.6165 35358TIP3 OH271178 4.506 5.529 10.224 0.5150 0.2114 0.7518 35358TIP3 H171179 4.431 5.535 10.164 0.9904 -2.5731 -0.2458 35358TIP3 H271180 4.576 5.493 10.171 1.2462 -1.4650 2.7416 35359TIP3 OH271181 7.332 3.086 2.989 0.5126 0.0116 0.4532 35359TIP3 H171182 7.416 3.123 2.960 1.1708 -1.5793 0.2183 35359TIP3 H271183 7.289 3.059 2.908 0.8019 -1.2334 0.6884 35360TIP3 OH271184 4.795 10.146 3.853 0.2698 -0.3073 0.1998 35360TIP3 H171185 4.800 10.236 3.887 -0.6775 -0.1516 -0.0373 35360TIP3 H271186 4.723 10.106 3.902 -0.1443 -0.5378 -0.5786 35361TIP3 OH271187 6.908 7.565 11.140 -0.1486 0.2384 -0.3299 35361TIP3 H171188 6.910 7.482 11.188 2.0993 -0.0269 -0.7653 35361TIP3 H271189 6.962 7.624 11.191 0.4192 0.6316 -1.3488 35362TIP3 OH271190 0.272 11.382 1.693 -0.1524 0.3968 -0.2012 35362TIP3 H171191 0.330 11.452 1.665 -0.8672 1.2802 0.4836 35362TIP3 H271192 0.196 11.426 1.731 -2.2560 -0.6628 -2.8609 35363TIP3 OH271193 1.233 0.925 5.488 0.5433 -0.2256 0.0282 35363TIP3 H171194 1.229 1.011 5.529 -0.3208 -0.9311 1.4778 35363TIP3 H271195 1.143 0.906 5.462 0.6690 -0.8600 0.0536 35364TIP3 OH271196 2.650 11.193 0.856 -0.1409 0.4974 -0.5395 35364TIP3 H171197 2.732 11.239 0.874 -1.2963 2.1385 0.8883 35364TIP3 H271198 2.667 11.144 0.775 2.1547 0.9247 -0.3873 35365TIP3 OH271199 5.579 4.386 1.969 0.3428 -0.1458 0.4911 35365TIP3 H171200 5.632 4.315 1.932 -0.6476 -1.0216 0.7019 35365TIP3 H271201 5.495 4.344 1.990 0.6159 0.4820 3.0776 35366TIP3 OH271202 8.736 7.592 11.980 -0.0650 0.4297 -0.1740 35366TIP3 H171203 8.762 7.662 11.920 1.9927 0.6767 0.9004 35366TIP3 H271204 8.809 7.530 11.977 -1.4740 -1.3013 -0.4793 35367TIP3 OH271205 5.323 11.996 13.022 -0.0123 0.4844 -0.2360 35367TIP3 H171206 5.228 11.991 13.035 0.1823 -0.2202 1.0414 35367TIP3 H271207 5.336 12.081 12.978 -1.3568 -0.1286 -1.9633 35368TIP3 OH271208 8.500 2.925 11.317 0.0618 -0.1254 -0.2163 35368TIP3 H171209 8.439 2.984 11.361 -0.0950 0.4582 -1.1882 35368TIP3 H271210 8.498 2.845 11.369 -1.5769 -0.1394 -0.2418 35369TIP3 OH271211 1.465 5.063 5.174 0.3863 0.5005 -0.0059 35369TIP3 H171212 1.464 5.152 5.208 -0.0430 0.1123 1.0509 35369TIP3 H271213 1.374 5.045 5.150 0.3415 0.1146 0.4367 35370TIP3 OH271214 9.007 1.703 10.226 0.3299 0.0267 -0.7919 35370TIP3 H171215 8.914 1.695 10.205 0.4079 0.6880 -1.4136 35370TIP3 H271216 9.009 1.739 10.315 -0.0056 -0.1392 -0.7165 35371TIP3 OH271217 6.957 12.061 13.960 -0.8522 -0.0675 0.3864 35371TIP3 H171218 6.971 12.123 13.889 -0.6326 0.1374 0.6098 35371TIP3 H271219 6.871 12.022 13.940 -0.9334 0.2098 0.1769 35372TIP3 OH271220 10.082 4.034 13.147 -0.2813 -0.0209 -0.4659 35372TIP3 H171221 10.049 4.123 13.162 0.5215 0.7294 -2.6346 35372TIP3 H271222 10.032 3.979 13.206 -1.1888 1.8133 0.5556 35373TIP3 OH271223 2.562 5.700 13.466 0.0125 -0.6035 -0.0621 35373TIP3 H171224 2.546 5.606 13.471 3.2932 -1.3148 -0.6873 35373TIP3 H271225 2.489 5.739 13.513 -0.2700 -3.5905 2.2946 35374TIP3 OH271226 5.442 4.868 0.085 -0.5301 -0.0013 -0.3576 35374TIP3 H171227 5.490 4.791 0.054 -2.3291 -1.4443 0.2708 35374TIP3 H271228 5.414 4.845 0.173 -0.3741 1.7548 0.1897 35375TIP3 OH271229 1.215 0.896 6.009 -0.4143 -0.2104 -0.4484 35375TIP3 H171230 1.128 0.871 6.040 -0.1558 1.1410 1.5781 35375TIP3 H271231 1.202 0.981 5.967 -0.3391 -0.8753 -1.8732 35376TIP3 OH271232 10.920 2.197 13.532 0.1853 0.6819 0.0248 35376TIP3 H171233 10.979 2.185 13.607 2.6653 1.5254 -1.6384 35376TIP3 H271234 10.832 2.193 13.569 1.2578 -0.5206 2.7025 35377TIP3 OH271235 11.551 8.249 1.984 -0.4189 -0.3180 -0.1958 35377TIP3 H171236 11.640 8.284 1.976 0.2626 -2.0532 -0.6464 35377TIP3 H271237 11.518 8.287 2.066 -0.0417 1.9286 -1.0195 35378TIP3 OH271238 2.961 1.941 12.467 0.3752 0.9949 -0.9736 35378TIP3 H171239 2.995 2.026 12.495 -1.8790 1.1809 1.6817 35378TIP3 H271240 2.866 1.952 12.467 0.0199 -1.5079 -0.5184 35379TIP3 OH271241 2.430 9.839 10.618 -0.3354 0.3815 0.8041 35379TIP3 H171242 2.503 9.778 10.625 -0.3875 0.4524 2.1208 35379TIP3 H271243 2.463 9.921 10.654 -1.0761 0.3959 1.4662 35380TIP3 OH271244 4.521 11.027 13.670 0.5003 0.1127 0.5579 35380TIP3 H171245 4.491 10.944 13.632 0.7460 0.3221 -0.1022 35380TIP3 H271246 4.500 11.019 13.763 -1.4155 0.1756 0.1727 35381TIP3 OH271247 11.497 10.812 13.144 0.3147 -0.0052 -0.1296 35381TIP3 H171248 11.427 10.799 13.081 -0.3825 -0.1963 0.6702 35381TIP3 H271249 11.578 10.802 13.093 -0.2346 -0.0456 -1.0015 35382TIP3 OH271250 3.051 3.827 0.458 -0.2409 0.1566 -0.0099 35382TIP3 H171251 3.141 3.842 0.488 -0.5329 0.7479 0.6127 35382TIP3 H271252 3.042 3.732 0.455 0.6312 0.0933 -0.7903 35383TIP3 OH271253 5.763 11.776 0.403 -0.0476 0.4452 -0.2885 35383TIP3 H171254 5.788 11.750 0.314 -0.4931 0.4881 -0.4309 35383TIP3 H271255 5.765 11.694 0.453 -4.7005 -0.7166 -1.4669 35384TIP3 OH271256 4.289 6.893 1.296 0.6837 0.1254 0.2498 35384TIP3 H171257 4.196 6.914 1.291 0.3044 -1.2607 1.0518 35384TIP3 H271258 4.327 6.933 1.218 -1.0865 -1.7884 -1.7354 35385TIP3 OH271259 0.296 6.261 13.473 -0.1398 -0.0100 -0.0263 35385TIP3 H171260 0.370 6.316 13.497 0.2884 -0.2775 -0.7343 35385TIP3 H271261 0.318 6.174 13.507 -0.8907 0.2735 1.2387 35386TIP3 OH271262 7.558 2.434 4.413 -0.0050 0.4397 -0.1561 35386TIP3 H171263 7.505 2.510 4.389 0.8349 1.0608 -0.0744 35386TIP3 H271264 7.532 2.414 4.503 -3.4059 -2.0962 -1.4835 35387TIP3 OH271265 10.401 3.819 2.418 0.2985 0.1466 -0.8685 35387TIP3 H171266 10.452 3.746 2.454 -0.3180 0.3694 0.5046 35387TIP3 H271267 10.423 3.819 2.324 1.4848 -0.8289 -0.6202 35388TIP3 OH271268 10.843 0.128 0.341 0.6782 -0.4242 -1.1692 35388TIP3 H171269 10.802 0.189 0.402 0.2872 -1.1627 -0.6757 35388TIP3 H271270 10.895 0.070 0.396 -0.6495 -1.8807 -1.3543 35389TIP3 OH271271 1.874 10.582 2.252 -0.4152 -0.1561 0.1257 35389TIP3 H171272 1.922 10.543 2.179 0.5037 1.0875 0.0281 35389TIP3 H271273 1.942 10.615 2.311 -1.1348 -1.2029 1.6104 35390TIP3 OH271274 3.551 11.988 13.510 0.1000 0.2171 0.1815 35390TIP3 H171275 3.645 12.004 13.508 0.0517 0.8340 1.7787 35390TIP3 H271276 3.527 11.977 13.418 1.4547 1.6509 -0.3924 35391TIP3 OH271277 0.143 6.229 14.055 -0.1321 0.4036 -0.0380 35391TIP3 H171278 0.218 6.170 14.067 -1.3382 -0.9721 1.0039 35391TIP3 H271279 0.111 6.208 13.967 0.9958 1.3926 -0.7175 35392TIP3 OH271280 1.209 11.386 4.722 -0.4937 -0.6108 0.0386 35392TIP3 H171281 1.176 11.365 4.809 -0.2824 -1.0506 0.0150 35392TIP3 H271282 1.178 11.313 4.667 -1.5836 0.2169 -0.4861 35393TIP3 OH271283 6.547 0.405 10.887 -0.4246 0.1327 0.0962 35393TIP3 H171284 6.581 0.411 10.976 -1.3364 -0.4891 0.5031 35393TIP3 H271285 6.452 0.404 10.898 -0.5589 -2.1431 -0.7022 35394TIP3 OH271286 0.562 10.252 10.592 0.3679 0.7805 0.5244 35394TIP3 H171287 0.626 10.197 10.548 -0.1721 1.0612 -0.6634 35394TIP3 H271288 0.590 10.254 10.684 0.9337 -0.6694 0.4007 35395TIP3 OH271289 7.751 4.272 4.591 0.3674 0.2302 -0.1029 35395TIP3 H171290 7.674 4.327 4.584 -0.9273 -1.6932 -2.9664 35395TIP3 H271291 7.786 4.268 4.502 2.9617 -0.1145 0.8506 35396TIP3 OH271292 4.539 9.618 1.844 -0.4221 -0.1683 -0.4851 35396TIP3 H171293 4.580 9.591 1.926 -0.3317 -1.2533 -0.8632 35396TIP3 H271294 4.571 9.554 1.779 -2.6999 -1.1044 -0.7786 35397TIP3 OH271295 0.928 12.142 9.562 0.6326 -0.8542 0.1486 35397TIP3 H171296 0.889 12.146 9.649 0.8678 0.5163 0.2202 35397TIP3 H271297 0.996 12.210 9.563 -0.2989 0.1836 -1.5312 35398TIP3 OH271298 10.014 10.775 4.701 0.1040 -0.0219 0.4406 35398TIP3 H171299 10.073 10.809 4.769 -0.4049 -0.1897 0.9827 35398TIP3 H271300 9.933 10.825 4.713 -0.5159 -1.1053 0.9795 35399TIP3 OH271301 9.906 0.584 13.575 0.8310 0.3714 -0.5599 35399TIP3 H171302 9.943 0.664 13.612 0.1919 -0.6327 2.5166 35399TIP3 H271303 9.814 0.607 13.558 1.1313 0.8464 -1.5861 35400TIP3 OH271304 5.076 5.073 12.289 0.1210 -0.4380 0.2751 35400TIP3 H171305 5.019 5.141 12.324 0.5425 -0.2228 0.5513 35400TIP3 H271306 5.027 4.992 12.303 0.5254 -0.4336 1.9618 35401TIP3 OH271307 10.383 3.042 12.046 0.1444 -0.0527 0.5047 35401TIP3 H171308 10.378 2.960 12.096 -1.3306 -0.8542 -0.8756 35401TIP3 H271309 10.342 3.107 12.103 -1.3880 -0.9220 0.4622 35402TIP3 OH271310 3.789 8.656 9.354 0.3188 0.0917 0.1850 35402TIP3 H171311 3.785 8.564 9.327 -1.6301 -0.0806 0.8757 35402TIP3 H271312 3.838 8.654 9.437 0.4015 -0.3009 0.1282 35403TIP3 OH271313 5.573 7.662 2.398 0.2981 -0.0740 0.0300 35403TIP3 H171314 5.509 7.719 2.441 -0.2595 -0.7966 0.1765 35403TIP3 H271315 5.638 7.643 2.465 -0.0242 -0.3715 0.2610 35404TIP3 OH271316 7.902 2.990 12.388 -0.0398 0.3203 0.1490 35404TIP3 H171317 7.952 3.057 12.340 0.7765 -0.0218 0.5027 35404TIP3 H271318 7.811 3.004 12.361 0.0596 1.8367 0.5127 35405TIP3 OH271319 3.531 12.166 4.869 -0.4145 0.1450 -0.6382 35405TIP3 H171320 3.467 12.237 4.858 -3.2314 -2.1494 -0.4149 35405TIP3 H271321 3.553 12.139 4.780 -0.6884 0.1778 -0.7170 35406TIP3 OH271322 2.766 0.511 12.174 0.2884 -0.2535 -0.1375 35406TIP3 H171323 2.764 0.450 12.100 0.6182 1.6002 -1.7451 35406TIP3 H271324 2.679 0.550 12.175 -0.7776 -2.3405 2.4101 35407TIP3 OH271325 4.148 7.932 3.150 0.4869 -0.6763 -0.4522 35407TIP3 H171326 4.094 7.971 3.219 1.1200 -1.9754 0.8535 35407TIP3 H271327 4.235 7.924 3.190 1.0648 -0.7521 -1.6911 35408TIP3 OH271328 6.048 0.845 13.184 -0.3854 -0.4315 -0.1410 35408TIP3 H171329 6.075 0.778 13.246 0.1917 -0.4148 -0.3704 35408TIP3 H271330 6.044 0.926 13.236 1.2177 -0.1882 -0.3415 35409TIP3 OH271331 8.351 7.379 1.636 -0.1189 0.2049 -0.6183 35409TIP3 H171332 8.379 7.464 1.669 -4.3220 0.9697 1.7744 35409TIP3 H271333 8.372 7.318 1.707 0.7387 -0.3052 -1.3047 35410TIP3 OH271334 0.937 10.489 12.429 -0.4654 1.1112 0.2792 35410TIP3 H171335 0.985 10.454 12.504 -0.3298 -0.6737 -0.5817 35410TIP3 H271336 0.846 10.490 12.456 -0.6559 -1.1822 -0.0393 35411TIP3 OH271337 11.553 3.720 9.635 -0.4804 -0.3960 0.1561 35411TIP3 H171338 11.623 3.668 9.675 -0.1460 0.7278 1.0604 35411TIP3 H271339 11.558 3.697 9.542 1.1326 -0.3102 0.1878 35412TIP3 OH271340 2.393 3.943 4.111 -0.3085 -0.3000 -0.1208 35412TIP3 H171341 2.316 3.988 4.079 -1.0719 -0.4600 1.3769 35412TIP3 H271342 2.441 4.009 4.160 0.0951 -0.3946 -0.3848 35413TIP3 OH271343 11.935 7.897 10.609 0.2234 0.5359 -0.5145 35413TIP3 H171344 11.877 7.960 10.566 -0.3691 1.0725 1.0201 35413TIP3 H271345 11.994 7.951 10.662 0.2090 -0.1623 0.2313 35414TIP3 OH271346 11.202 10.908 1.743 0.5037 -0.3888 0.0231 35414TIP3 H171347 11.122 10.953 1.769 -1.4702 -2.3672 -2.1892 35414TIP3 H271348 11.199 10.824 1.788 0.4688 -1.1237 -1.3029 35415TIP3 OH271349 4.164 9.210 13.964 -0.1879 -0.0622 0.1886 35415TIP3 H171350 4.130 9.168 14.044 -0.6991 -2.1296 -1.0281 35415TIP3 H271351 4.100 9.278 13.944 0.8125 1.6719 2.3844 35416TIP3 OH271352 7.201 5.287 3.040 0.1803 0.1449 -0.1865 35416TIP3 H171353 7.140 5.245 3.100 0.3679 0.4131 0.1901 35416TIP3 H271354 7.276 5.228 3.037 1.4037 1.4705 2.0427 35417TIP3 OH271355 1.526 9.772 10.560 -0.1952 0.1300 0.2058 35417TIP3 H171356 1.479 9.761 10.643 0.6034 -1.0930 0.5042 35417TIP3 H271357 1.588 9.843 10.577 0.0020 -0.1544 0.6631 35418TIP3 OH271358 7.698 5.097 0.865 0.2705 0.5686 0.6779 35418TIP3 H171359 7.748 5.176 0.886 0.3002 0.6015 0.4846 35418TIP3 H271360 7.640 5.085 0.940 0.1449 0.8717 0.6339 35419TIP3 OH271361 5.985 4.081 2.528 -0.3402 0.3050 0.1176 35419TIP3 H171362 5.932 4.027 2.586 0.6868 1.1100 1.8920 35419TIP3 H271363 5.979 4.169 2.564 1.6751 0.5343 0.0538 35420TIP3 OH271364 11.590 5.299 11.271 0.2359 0.2565 -0.2434 35420TIP3 H171365 11.501 5.267 11.283 0.5712 -0.5874 0.0782 35420TIP3 H271366 11.589 5.342 11.186 -0.4810 0.2504 -0.2410 35421TIP3 OH271367 0.685 10.753 13.429 -0.1059 0.1405 -0.1878 35421TIP3 H171368 0.617 10.696 13.465 -1.2137 0.4058 -1.7863 35421TIP3 H271369 0.766 10.722 13.471 -0.7267 -2.2826 -0.5889 35422TIP3 OH271370 4.716 4.622 2.359 -0.6986 0.2248 -0.0531 35422TIP3 H171371 4.765 4.657 2.434 -0.9388 -0.9627 0.6861 35422TIP3 H271372 4.781 4.613 2.290 0.4928 -2.5141 1.2898 35423TIP3 OH271373 6.961 5.956 3.253 -0.0694 0.2006 0.3924 35423TIP3 H171374 7.034 5.952 3.191 0.1714 -0.8811 0.7323 35423TIP3 H271375 6.962 5.872 3.298 -0.4151 0.8564 1.6883 35424TIP3 OH271376 0.368 7.426 0.461 0.7718 -0.5216 -0.2774 35424TIP3 H171377 0.427 7.477 0.516 0.6293 -1.4343 0.7731 35424TIP3 H271378 0.334 7.488 0.397 2.3137 0.1729 -0.4631 35425TIP3 OH271379 4.002 12.251 14.182 -0.2917 -0.2609 0.0319 35425TIP3 H171380 4.043 0.048 14.117 -0.0688 -0.5225 -0.0661 35425TIP3 H271381 3.952 12.189 14.130 2.1407 -2.2533 -0.1130 35426TIP3 OH271382 3.246 0.143 9.098 -0.0228 -0.9064 0.0848 35426TIP3 H171383 3.331 0.101 9.086 0.1282 -0.7067 0.4522 35426TIP3 H271384 3.265 0.237 9.099 -0.1256 -0.8857 1.0836 35427TIP3 OH271385 3.530 9.944 11.805 -0.2228 -0.0889 0.1415 35427TIP3 H171386 3.591 9.945 11.878 -0.4540 -0.4098 0.3408 35427TIP3 H271387 3.447 9.976 11.842 0.1955 1.8324 -0.4710 35428TIP3 OH271388 9.405 9.977 11.645 -0.2563 0.1754 -0.2622 35428TIP3 H171389 9.437 9.891 11.620 -0.2032 0.5077 -1.3636 35428TIP3 H271390 9.450 10.038 11.587 0.6717 1.0797 1.3467 35429TIP3 OH271391 10.083 8.811 14.114 -0.3880 0.1718 -0.4981 35429TIP3 H171392 10.162 8.840 14.067 -0.3425 0.8025 -0.0410 35429TIP3 H271393 10.012 8.827 14.052 -0.2382 0.2739 -0.6458 35430TIP3 OH271394 9.210 3.052 12.597 -0.4703 -0.3497 -0.7297 35430TIP3 H171395 9.143 3.041 12.530 -0.5515 0.6305 -0.8282 35430TIP3 H271396 9.247 2.964 12.610 0.4331 -0.3638 -2.9640 35431TIP3 OH271397 8.875 5.295 11.225 -0.8807 -0.0143 0.3059 35431TIP3 H171398 8.824 5.262 11.151 0.7184 0.7206 -1.1848 35431TIP3 H271399 8.825 5.369 11.258 -0.9279 0.5534 -0.9837 35432TIP3 OH271400 5.414 11.630 3.141 0.0511 -0.1157 0.0083 35432TIP3 H171401 5.429 11.549 3.092 3.4441 -1.2055 2.4821 35432TIP3 H271402 5.483 11.689 3.111 -0.6400 0.8393 0.2650 35433TIP3 OH271403 3.273 6.664 13.673 0.0913 -0.2098 0.0879 35433TIP3 H171404 3.256 6.747 13.717 -0.4907 0.3439 -1.1315 35433TIP3 H271405 3.357 6.677 13.629 -0.6823 0.2812 -1.3019 35434TIP3 OH271406 11.999 2.242 13.524 0.0062 -0.3348 0.1282 35434TIP3 H171407 12.069 2.190 13.564 -0.1934 0.4461 1.5701 35434TIP3 H271408 12.041 2.285 13.449 1.4742 1.0967 1.6755 35435TIP3 OH271409 2.023 8.677 12.661 -0.5917 0.1457 0.6006 35435TIP3 H171410 2.060 8.680 12.750 -0.0058 1.3009 0.3332 35435TIP3 H271411 2.089 8.719 12.606 -1.1454 -0.1627 -0.3263 35436TIP3 OH271412 5.848 6.804 11.867 0.0236 0.5895 -0.2394 35436TIP3 H171413 5.804 6.808 11.782 0.3934 -1.8823 -0.6260 35436TIP3 H271414 5.808 6.729 11.912 -1.6377 3.0160 2.7415 35437TIP3 OH271415 6.766 9.366 0.202 -0.0966 -0.1413 0.2956 35437TIP3 H171416 6.828 9.317 0.255 0.5080 -0.0126 -0.2816 35437TIP3 H271417 6.803 9.364 0.113 -0.4919 0.6419 0.1037 35438TIP3 OH271418 8.792 0.218 12.756 -0.5639 0.0860 -0.3174 35438TIP3 H171419 8.856 0.235 12.825 -0.7566 0.2618 -0.1802 35438TIP3 H271420 8.835 0.247 12.676 0.2376 -1.4747 -0.4854 35439TIP3 OH271421 12.032 6.462 14.082 -0.5407 -0.0050 -0.1574 35439TIP3 H171422 12.079 6.506 14.011 -0.9057 -0.1884 -0.5182 35439TIP3 H271423 12.028 6.370 14.055 -0.7555 -0.0610 0.0593 35440TIP3 OH271424 0.436 8.842 4.447 -0.5657 -0.0305 -0.3308 35440TIP3 H171425 0.487 8.920 4.466 -1.2401 -0.2097 2.5791 35440TIP3 H271426 0.483 8.771 4.491 -1.7211 -0.7013 -0.1415 35441TIP3 OH271427 10.846 4.233 1.743 0.5682 -0.3029 0.3973 35441TIP3 H171428 10.788 4.268 1.811 -0.8318 -2.5382 0.4846 35441TIP3 H271429 10.852 4.303 1.678 -1.0807 0.5457 1.0852 35442TIP3 OH271430 11.159 4.004 12.905 0.0516 -0.3170 0.0327 35442TIP3 H171431 11.110 4.015 12.824 -0.5820 -1.1652 0.2869 35442TIP3 H271432 11.210 3.924 12.890 1.9806 0.9180 -0.5169 35443TIP3 OH271433 7.143 1.240 5.867 -0.3628 -0.1543 -0.1678 35443TIP3 H171434 7.074 1.303 5.891 -1.4039 -0.5455 -1.9736 35443TIP3 H271435 7.103 1.154 5.881 0.4300 -0.4200 0.5462 35444TIP3 OH271436 10.795 3.361 1.953 -0.8206 0.2665 0.8286 35444TIP3 H171437 10.704 3.333 1.943 -0.1586 -1.7574 -0.0692 35444TIP3 H271438 10.796 3.451 1.922 -2.3117 -0.0536 -0.2653 35445TIP3 OH271439 11.498 4.073 13.410 0.3075 -0.1658 -0.1868 35445TIP3 H171440 11.514 4.145 13.349 0.7781 0.5640 0.7640 35445TIP3 H271441 11.404 4.075 13.426 0.5586 1.7010 1.5131 35446TIP3 OH271442 1.408 11.330 8.760 1.1235 -0.6338 0.4860 35446TIP3 H171443 1.448 11.400 8.811 -1.6085 1.6830 -0.2774 35446TIP3 H271444 1.367 11.273 8.826 0.0384 0.7478 1.0618 35447TIP3 OH271445 7.869 8.484 13.181 -0.1881 -0.3655 0.0265 35447TIP3 H171446 7.891 8.526 13.265 0.6191 0.6851 -0.6906 35447TIP3 H271447 7.934 8.415 13.171 0.4737 0.2977 -0.3030 35448TIP3 OH271448 5.929 11.484 4.851 -0.3432 -0.9439 -0.2288 35448TIP3 H171449 5.857 11.460 4.910 -1.1054 0.8659 -0.3782 35448TIP3 H271450 5.890 11.543 4.788 1.1585 -0.4191 -0.7111 35449TIP3 OH271451 5.783 1.682 2.002 -0.1655 0.3518 0.0830 35449TIP3 H171452 5.798 1.740 2.077 0.9927 0.4430 -0.1965 35449TIP3 H271453 5.850 1.615 2.011 0.2673 0.6037 -1.0973 35450TIP3 OH271454 12.083 7.387 13.459 -0.0315 -0.3881 -0.2729 35450TIP3 H171455 12.153 7.442 13.495 -0.3191 0.8027 -1.4460 35450TIP3 H271456 12.027 7.367 13.533 1.5499 -1.4129 0.7144 35451TIP3 OH271457 7.168 8.497 12.672 -0.0287 0.2678 0.3056 35451TIP3 H171458 7.128 8.561 12.731 0.9093 1.5222 -0.3860 35451TIP3 H271459 7.130 8.413 12.700 -2.5003 1.2572 0.2388 35452TIP3 OH271460 6.194 0.302 2.408 -0.1996 -0.1821 -0.1813 35452TIP3 H171461 6.120 0.293 2.469 0.4230 -1.1018 0.4573 35452TIP3 H271462 6.172 0.243 2.336 -0.3301 -0.0518 -0.2506 35453TIP3 OH271463 6.566 3.875 10.143 0.0016 -0.7193 0.2304 35453TIP3 H171464 6.608 3.832 10.218 -2.1837 -1.4898 1.1060 35453TIP3 H271465 6.493 3.817 10.120 0.6437 -0.5467 -2.6054 35454TIP3 OH271466 7.174 9.300 10.353 0.0376 0.0875 -0.2376 35454TIP3 H171467 7.149 9.353 10.429 -2.0432 -1.3986 0.2121 35454TIP3 H271468 7.172 9.210 10.385 2.1385 -0.4225 -1.3264 35455TIP3 OH271469 4.498 1.382 11.403 0.1460 -0.3277 -0.4855 35455TIP3 H171470 4.541 1.435 11.470 0.0695 -2.6243 1.5379 35455TIP3 H271471 4.408 1.414 11.400 0.0590 -0.4080 0.8106 35456TIP3 OH271472 10.866 1.184 3.168 -0.2362 0.2727 -0.3195 35456TIP3 H171473 10.912 1.172 3.085 -0.1206 -2.6238 0.0704 35456TIP3 H271474 10.773 1.186 3.143 -0.2293 -1.0665 -0.5323 35457TIP3 OH271475 9.288 7.762 4.121 -0.4989 -0.0064 -0.1840 35457TIP3 H171476 9.289 7.755 4.216 -0.7847 1.2552 -0.0753 35457TIP3 H271477 9.200 7.734 4.096 0.4971 -3.4509 -0.4031 35458TIP3 OH271478 10.663 3.813 1.083 0.4535 -0.3589 0.2983 35458TIP3 H171479 10.608 3.889 1.061 0.4081 0.2222 2.2312 35458TIP3 H271480 10.709 3.792 1.002 -3.2093 -1.4472 -1.7771 35459TIP3 OH271481 6.326 11.184 2.743 -0.1580 0.2559 0.0692 35459TIP3 H171482 6.304 11.252 2.807 0.7347 0.2370 0.4001 35459TIP3 H271483 6.247 11.177 2.689 -1.4535 -0.6103 1.9286 35460TIP3 OH271484 1.400 0.513 4.032 0.8488 0.2497 -0.0643 35460TIP3 H171485 1.393 0.428 3.987 -1.0152 1.1809 -1.7143 35460TIP3 H271486 1.435 0.572 3.965 -1.6893 1.6106 -0.3155 35461TIP3 OH271487 3.933 8.961 13.542 0.2504 -0.4448 -0.3200 35461TIP3 H171488 3.900 9.007 13.619 1.0545 1.3669 -1.0088 35461TIP3 H271489 4.028 8.967 13.548 0.3786 -1.7974 -0.5940 35462TIP3 OH271490 2.673 5.572 14.166 -0.1933 -0.3049 -0.0441 35462TIP3 H171491 2.607 5.513 14.203 1.0167 -1.3744 0.4546 35462TIP3 H271492 2.643 5.587 14.076 -0.7004 -1.4039 -0.0760 35463TIP3 OH271493 3.290 8.739 10.479 0.4078 0.0484 -0.9945 35463TIP3 H171494 3.319 8.822 10.440 0.2865 -0.3694 -1.9969 35463TIP3 H271495 3.311 8.673 10.413 0.0670 -0.6604 -0.4024 35464TIP3 OH271496 6.515 0.414 2.767 -0.4551 0.1227 0.6154 35464TIP3 H171497 6.517 0.437 2.674 -0.1940 -2.2920 -0.0440 35464TIP3 H271498 6.422 0.413 2.789 -0.4831 1.5209 0.6350 35465TIP3 OH271499 12.241 4.884 4.354 -0.1389 -0.0642 -0.3179 35465TIP3 H171500 12.238 4.789 4.345 0.7939 -0.6945 3.9650 35465TIP3 H271501 12.183 4.903 4.428 0.2570 2.6462 -0.6093 35466TIP3 OH271502 8.593 3.065 12.309 0.3633 0.2780 -0.4935 35466TIP3 H171503 8.660 3.029 12.368 0.6467 0.2845 -0.8080 35466TIP3 H271504 8.625 3.043 12.221 -0.2937 -0.1418 -0.6283 35467TIP3 OH271505 6.823 1.778 12.172 0.3754 -0.2582 0.4686 35467TIP3 H171506 6.785 1.791 12.259 0.1077 0.3616 0.2650 35467TIP3 H271507 6.825 1.865 12.133 1.5498 -0.3528 0.2756 35468TIP3 OH271508 8.159 1.888 12.601 0.3100 -0.4933 -0.3346 35468TIP3 H171509 8.100 1.847 12.664 -0.0620 -0.4514 -0.6560 35468TIP3 H271510 8.242 1.895 12.648 0.1895 -0.9761 -0.0415 35469TIP3 OH271511 9.578 1.780 1.953 0.3575 0.1839 -0.4109 35469TIP3 H171512 9.490 1.758 1.984 0.7494 0.9039 1.3002 35469TIP3 H271513 9.614 1.696 1.922 -0.1171 -0.5595 0.9971 35470TIP3 OH271514 3.244 10.784 10.876 -0.5183 -0.2850 -0.4211 35470TIP3 H171515 3.274 10.757 10.789 1.0128 0.9617 -0.3264 35470TIP3 H271516 3.184 10.856 10.859 -1.0572 -0.7390 -0.4736 35471TIP3 OH271517 0.973 7.784 1.221 -0.5500 -0.3292 -0.0486 35471TIP3 H171518 1.066 7.771 1.200 -0.4525 0.4068 -0.1302 35471TIP3 H271519 0.957 7.727 1.295 -0.0637 -0.5734 -0.1239 35472TIP3 OH271520 7.390 9.335 0.338 -0.1533 -0.2968 0.3159 35472TIP3 H171521 7.471 9.385 0.326 -0.7176 0.9616 1.4886 35472TIP3 H271522 7.408 9.276 0.411 -1.0266 1.7726 2.3124 35473TIP3 OH271523 3.707 9.627 12.731 -0.4241 0.6094 0.3404 35473TIP3 H171524 3.791 9.646 12.690 0.0420 -0.7230 0.6577 35473TIP3 H271525 3.718 9.656 12.822 0.4382 -1.4450 0.9412 35474TIP3 OH271526 9.097 1.096 2.352 0.4068 0.3287 -0.1777 35474TIP3 H171527 9.161 1.026 2.339 0.5364 -0.2068 2.6961 35474TIP3 H271528 9.013 1.056 2.330 0.8534 0.6329 -2.6703 35475TIP3 OH271529 6.883 4.651 2.974 -0.1996 -0.6395 -0.2728 35475TIP3 H171530 6.810 4.685 2.921 -0.8082 -0.2997 0.7488 35475TIP3 H271531 6.888 4.711 3.049 0.7046 -1.0535 0.0139 35476TIP3 OH271532 7.815 0.480 2.129 0.0869 0.0224 0.3734 35476TIP3 H171533 7.891 0.453 2.077 -0.8453 -2.5603 0.1899 35476TIP3 H271534 7.760 0.402 2.133 -4.5087 2.6393 -2.6922 35477TIP3 OH271535 7.563 4.837 1.669 -0.1583 0.7762 -0.3203 35477TIP3 H171536 7.639 4.882 1.633 0.2156 0.3252 -0.0983 35477TIP3 H271537 7.593 4.800 1.752 -0.5165 0.2799 -0.4089 35478TIP3 OH271538 6.913 4.638 1.829 0.2087 -0.4003 0.0310 35478TIP3 H171539 6.832 4.626 1.779 0.1245 -0.9617 0.2926 35478TIP3 H271540 6.900 4.721 1.877 -1.2093 -1.6100 1.8955 35479TIP3 OH271541 5.234 2.132 1.402 0.3490 -0.2906 0.1372 35479TIP3 H171542 5.265 2.074 1.472 0.8200 1.3266 1.3192 35479TIP3 H271543 5.144 2.104 1.386 -0.0003 -0.2643 1.8907 35480TIP3 OH271544 11.966 8.215 3.179 0.1819 0.0765 -0.2239 35480TIP3 H171545 12.022 8.284 3.144 -0.0701 -0.3764 -1.5708 35480TIP3 H271546 11.906 8.194 3.108 1.7131 -3.1423 -0.7446 35481TIP3 OH271547 10.989 0.602 3.358 0.2045 -0.1658 0.1708 35481TIP3 H171548 10.959 0.692 3.342 1.9588 0.4114 -0.0877 35481TIP3 H271549 11.015 0.570 3.272 -0.2063 -0.8562 0.3013 35482TIP3 OH271550 2.227 10.016 12.014 -0.0362 0.4725 -0.0854 35482TIP3 H171551 2.134 10.031 12.032 -0.1702 0.2027 -0.5404 35482TIP3 H271552 2.265 9.998 12.100 -0.2133 1.5703 0.2440 35483TIP3 OH271553 8.885 1.734 5.448 -0.4777 0.5996 -0.0314 35483TIP3 H171554 8.958 1.730 5.387 -0.7799 -0.8796 -0.3175 35483TIP3 H271555 8.890 1.822 5.486 1.3719 0.5629 -0.1295 35484TIP3 OH271556 8.465 10.078 12.787 -0.3136 0.4572 0.3006 35484TIP3 H171557 8.463 10.028 12.868 -0.0043 1.4615 0.9541 35484TIP3 H271558 8.419 10.023 12.723 0.8101 -1.0397 0.7331 35485TIP3 OH271559 10.621 6.648 11.380 0.3618 -0.5426 0.6794 35485TIP3 H171560 10.555 6.621 11.315 1.9306 -0.8024 -0.8679 35485TIP3 H271561 10.694 6.680 11.328 1.6341 -0.6217 2.3465 35486TIP3 OH271562 8.777 8.323 10.209 -0.4929 0.0762 0.1538 35486TIP3 H171563 8.740 8.404 10.177 -1.0832 0.4902 1.7798 35486TIP3 H271564 8.730 8.254 10.163 0.2633 0.6284 -1.5016 35487TIP3 OH271565 11.143 8.433 4.086 -0.3911 -0.3189 -0.1410 35487TIP3 H171566 11.098 8.494 4.027 1.8196 1.3354 -0.2408 35487TIP3 H271567 11.106 8.452 4.173 -1.7591 -0.9201 -0.5527 35488TIP3 OH271568 6.469 11.918 13.411 -0.0060 -0.5937 0.4665 35488TIP3 H171569 6.476 11.842 13.353 -1.0579 -0.3248 -0.0492 35488TIP3 H271570 6.375 11.939 13.409 0.3025 0.8278 0.4489 35489TIP3 OH271571 7.368 9.846 4.442 -0.0031 0.1198 0.1543 35489TIP3 H171572 7.444 9.880 4.395 0.8045 -1.3584 0.2985 35489TIP3 H271573 7.294 9.862 4.384 0.6996 -0.0168 -0.8014 35490TIP3 OH271574 9.213 7.090 2.449 -0.5990 0.4935 0.2478 35490TIP3 H171575 9.194 7.172 2.495 -1.5270 -0.8619 2.4322 35490TIP3 H271576 9.131 7.066 2.408 -1.5338 -1.2211 2.8706 35491TIP3 OH271577 1.409 9.561 3.788 0.0937 0.4141 0.4543 35491TIP3 H171578 1.457 9.483 3.819 0.7137 1.1364 1.3611 35491TIP3 H271579 1.475 9.630 3.786 -0.4805 0.9508 -0.2407 35492TIP3 OH271580 8.994 4.082 12.307 0.1107 -0.4065 -0.6706 35492TIP3 H171581 8.965 4.051 12.221 -0.7899 -2.2126 0.2176 35492TIP3 H271582 9.060 4.148 12.288 2.3127 -2.9968 -2.7620 35493TIP3 OH271583 6.559 5.909 1.168 -0.6533 -0.4840 -0.0342 35493TIP3 H171584 6.540 6.002 1.165 0.4622 -0.2741 -1.3328 35493TIP3 H271585 6.609 5.891 1.089 -1.4275 -2.3317 -0.1703 35494TIP3 OH271586 8.008 5.808 11.720 -0.4181 -0.1725 0.0438 35494TIP3 H171587 7.942 5.871 11.750 -0.0413 0.8963 -1.2874 35494TIP3 H271588 8.035 5.762 11.800 -2.9354 -0.8297 0.5976 35495TIP3 OH271589 2.617 0.926 11.855 0.0170 -0.2725 0.0576 35495TIP3 H171590 2.652 0.980 11.784 -0.0121 -0.4927 -0.1245 35495TIP3 H271591 2.678 0.941 11.928 0.0419 -0.0400 -0.0077 35496TIP3 OH271592 1.643 3.276 5.364 0.1563 0.2958 0.2854 35496TIP3 H171593 1.709 3.314 5.422 0.0745 -0.1401 0.6758 35496TIP3 H271594 1.566 3.263 5.421 -0.0165 0.1157 0.0118 35497TIP3 OH271595 12.024 5.584 11.767 -0.3558 -0.3889 0.2169 35497TIP3 H171596 12.052 5.642 11.838 -1.9570 -1.8484 2.1620 35497TIP3 H271597 12.104 5.543 11.737 0.5451 1.3086 0.1560 35498TIP3 OH271598 1.079 8.961 8.981 0.3170 0.6703 0.4395 35498TIP3 H171599 0.993 8.995 9.006 -0.2915 -0.0332 -0.6118 35498TIP3 H271600 1.100 9.006 8.899 -0.0418 -0.6841 -0.4345 35499TIP3 OH271601 9.323 7.268 3.358 0.0552 -0.2146 -0.5401 35499TIP3 H171602 9.230 7.292 3.366 0.3166 1.0009 -0.8963 35499TIP3 H271603 9.322 7.174 3.343 -1.0862 -0.3502 0.2412 35500TIP3 OH271604 5.972 0.652 5.077 -0.0109 -0.3001 -0.7516 35500TIP3 H171605 5.957 0.594 5.003 1.2161 0.4912 -1.6503 35500TIP3 H271606 5.916 0.728 5.060 0.8804 0.2484 -1.3199 35501TIP3 OH271607 9.764 3.822 2.932 0.5767 0.2717 -0.5311 35501TIP3 H171608 9.811 3.773 2.999 -0.3525 -1.6953 -1.2579 35501TIP3 H271609 9.728 3.756 2.874 0.8230 1.8867 -2.6642 35502TIP3 OH271610 6.672 3.580 4.501 -0.0976 -0.2865 -0.3581 35502TIP3 H171611 6.624 3.588 4.584 1.3163 0.5312 0.4201 35502TIP3 H271612 6.673 3.669 4.465 0.2869 -0.4210 -0.6844 35503TIP3 OH271613 5.700 5.552 4.659 0.5296 -0.3061 0.5788 35503TIP3 H171614 5.749 5.556 4.741 0.7123 0.7748 0.4312 35503TIP3 H271615 5.761 5.583 4.592 -1.0728 3.9598 0.7727 35504TIP3 OH271616 8.904 3.346 12.202 0.6945 0.1484 -0.7268 35504TIP3 H171617 8.968 3.277 12.215 -0.7756 -0.8003 2.7365 35504TIP3 H271618 8.937 3.419 12.254 -0.7242 -0.2403 0.8252 35505TIP3 OH271619 6.068 8.297 0.325 0.1073 -0.6067 -0.3550 35505TIP3 H171620 6.027 8.380 0.346 -1.1262 -0.4335 -2.9825 35505TIP3 H271621 6.154 8.300 0.368 -0.7864 1.0101 1.4438 35506TIP3 OH271622 5.925 4.908 11.392 -0.5257 0.2578 -0.0556 35506TIP3 H171623 5.997 4.960 11.427 0.7065 -0.4349 -1.4697 35506TIP3 H271624 5.916 4.835 11.454 0.6499 -0.1601 -0.3369 35507TIP3 OH271625 3.589 0.101 14.094 -0.1383 0.0007 -0.2206 35507TIP3 H171626 3.604 0.007 14.106 0.6945 -0.0322 -1.3104 35507TIP3 H271627 3.658 0.143 14.145 -0.8568 0.0472 0.7309 35508TIP3 OH271628 9.955 6.487 13.095 0.3325 -0.0516 0.1538 35508TIP3 H171629 9.958 6.391 13.093 -0.0338 -0.0864 0.9822 35508TIP3 H271630 9.871 6.508 13.134 0.0590 0.6332 -0.7643 35509TIP3 OH271631 9.316 11.664 13.672 0.4200 0.2478 -0.3486 35509TIP3 H171632 9.407 11.682 13.649 -0.0682 -0.1490 -2.8365 35509TIP3 H271633 9.276 11.750 13.681 1.1473 0.4421 1.4981 35510TIP3 OH271634 8.060 8.441 1.383 0.2137 -0.0348 -0.2009 35510TIP3 H171635 8.023 8.433 1.471 -0.5580 0.8033 -0.4303 35510TIP3 H271636 8.148 8.473 1.397 0.6331 -1.3410 0.3256 35511TIP3 OH271637 9.197 9.550 11.046 -0.2270 -0.4112 -0.5858 35511TIP3 H171638 9.181 9.482 11.112 -3.5206 1.1607 0.4302 35511TIP3 H271639 9.262 9.608 11.087 1.0485 -1.7601 -0.6118 35512TIP3 OH271640 4.084 3.846 2.674 0.2216 -0.9368 -0.0033 35512TIP3 H171641 4.035 3.810 2.600 0.4249 0.5985 -0.9193 35512TIP3 H271642 4.139 3.915 2.636 -0.2719 0.4659 1.6882 35513TIP3 OH271643 3.193 6.119 12.797 -0.8111 0.4563 0.7088 35513TIP3 H171644 3.271 6.169 12.776 -1.2209 1.1263 0.7554 35513TIP3 H271645 3.201 6.039 12.745 -1.3049 1.6218 -1.2427 35514TIP3 OH271646 9.400 9.123 1.535 0.6052 -0.8055 0.3490 35514TIP3 H171647 9.341 9.100 1.607 0.8843 0.0673 0.8783 35514TIP3 H271648 9.422 9.040 1.494 -0.0276 -1.2576 0.9122 35515TIP3 OH271649 10.351 2.562 0.934 -0.2569 0.2835 0.3218 35515TIP3 H171650 10.281 2.568 0.869 1.1201 -0.6353 -1.3246 35515TIP3 H271651 10.381 2.653 0.945 -1.0273 0.5498 0.3091 35516TIP3 OH271652 7.833 2.484 0.892 0.3835 0.4944 0.1360 35516TIP3 H171653 7.869 2.395 0.895 -1.7162 -0.3993 1.3215 35516TIP3 H271654 7.763 2.479 0.827 0.2930 1.3044 0.1614 35517TIP3 OH271655 0.775 8.402 0.510 0.2284 0.1995 -0.5786 35517TIP3 H171656 0.840 8.391 0.441 -0.1271 -1.2092 -0.7032 35517TIP3 H271657 0.823 8.383 0.591 -0.2935 -2.2273 -0.7640 35518TIP3 OH271658 2.487 7.691 12.784 0.1617 -0.2710 0.1258 35518TIP3 H171659 2.470 7.783 12.803 -0.3293 0.0457 -1.7306 35518TIP3 H271660 2.403 7.647 12.801 0.4388 -0.4332 1.1675 35519TIP3 OH271661 5.447 2.768 9.942 0.4259 0.1965 0.9118 35519TIP3 H171662 5.397 2.830 9.889 1.0962 0.1931 0.2593 35519TIP3 H271663 5.389 2.692 9.950 0.7449 -0.2732 -0.8252 35520TIP3 OH271664 1.701 9.956 5.069 0.2232 0.6075 0.4055 35520TIP3 H171665 1.706 10.019 5.140 -0.8501 2.0948 -0.7696 35520TIP3 H271666 1.656 9.880 5.107 1.7737 0.3755 1.9047 35521TIP3 OH271667 5.965 9.085 11.275 -0.2757 0.6547 0.1997 35521TIP3 H171668 5.931 8.998 11.296 -2.4356 1.4387 0.2595 35521TIP3 H271669 5.899 9.123 11.217 2.5506 0.8500 -3.1436 35522TIP3 OH271670 2.611 5.004 2.574 0.0675 0.5005 0.5909 35522TIP3 H171671 2.561 5.027 2.495 0.2603 1.0841 0.6344 35522TIP3 H271672 2.608 5.082 2.628 -0.7206 -0.1582 1.5208 35523TIP3 OH271673 0.520 0.283 2.054 0.2440 -0.0513 0.4475 35523TIP3 H171674 0.525 0.377 2.068 0.1229 -0.3964 3.7002 35523TIP3 H271675 0.430 0.260 2.079 0.2335 -1.0150 -0.4196 35524TIP3 OH271676 1.725 1.547 10.000 0.2031 -0.0269 -0.3002 35524TIP3 H171677 1.726 1.461 9.958 2.7612 -1.1369 1.7108 35524TIP3 H271678 1.698 1.607 9.931 -1.7407 -2.3933 -1.7708 35525TIP3 OH271679 2.046 10.667 10.912 0.3790 0.1795 0.6438 35525TIP3 H171680 1.966 10.721 10.910 1.3329 1.6387 -1.1963 35525TIP3 H271681 2.031 10.600 10.846 0.4976 0.1935 0.6022 35526TIP3 OH271682 11.899 1.515 13.595 0.0474 0.3182 0.0804 35526TIP3 H171683 11.957 1.591 13.591 -0.3435 0.7602 1.8569 35526TIP3 H271684 11.856 1.522 13.680 -1.1607 -1.0665 -0.3710 35527TIP3 OH271685 0.862 5.384 10.719 0.0108 0.2033 0.0262 35527TIP3 H171686 0.939 5.336 10.750 -0.9547 -2.2450 -1.0714 35527TIP3 H271687 0.887 5.415 10.632 0.1303 0.4178 0.1358 35528TIP3 OH271688 2.086 7.800 0.239 -0.6663 0.2616 -0.6186 35528TIP3 H171689 2.035 7.722 0.218 1.2206 -1.2760 0.1548 35528TIP3 H271690 2.175 7.780 0.210 -0.0106 1.9318 0.0502 35529TIP3 OH271691 5.206 10.614 0.381 -0.2541 -0.7300 0.6358 35529TIP3 H171692 5.210 10.562 0.462 3.0609 -1.5158 0.1065 35529TIP3 H271693 5.186 10.550 0.313 0.5700 -0.7662 0.4122 35530TIP3 OH271694 3.979 2.646 10.171 0.4356 -0.1087 0.0783 35530TIP3 H171695 4.065 2.624 10.205 1.3483 1.3562 -1.1211 35530TIP3 H271696 3.931 2.681 10.246 2.2696 2.7395 0.0721 35531TIP3 OH271697 3.202 7.391 0.145 -0.1660 0.4074 0.1997 35531TIP3 H171698 3.271 7.439 0.191 0.2110 -0.2526 0.3420 35531TIP3 H271699 3.240 7.367 0.061 -0.4815 0.6792 -0.0245 35532TIP3 OH271700 7.177 4.804 0.216 -0.7227 -0.1364 -0.1694 35532TIP3 H171701 7.258 4.852 0.226 -1.0693 0.0617 2.3037 35532TIP3 H271702 7.154 4.776 0.305 0.0213 -5.8974 -1.3511 35533TIP3 OH271703 4.958 9.941 9.278 -0.1081 0.4282 0.1417 35533TIP3 H171704 4.956 10.028 9.238 0.3746 0.1013 -0.6206 35533TIP3 H271705 4.876 9.934 9.326 -0.0527 1.3893 0.3908 35534TIP3 OH271706 8.718 3.544 10.502 0.9156 0.1065 -0.0875 35534TIP3 H171707 8.675 3.507 10.579 -0.1745 -2.0468 -1.6134 35534TIP3 H271708 8.805 3.570 10.533 0.0509 0.5701 2.1273 35535TIP3 OH271709 4.235 0.803 5.391 -0.9627 0.3274 0.1646 35535TIP3 H171710 4.160 0.856 5.417 -0.8075 0.5695 0.1247 35535TIP3 H271711 4.305 0.867 5.375 -0.9396 0.1550 -0.4609 35536TIP3 OH271712 5.984 8.464 2.959 0.1262 0.3570 -0.5025 35536TIP3 H171713 6.053 8.429 3.015 -2.0694 0.8375 2.8053 35536TIP3 H271714 5.997 8.559 2.960 -0.0928 0.3901 -0.5465 35537TIP3 OH271715 6.093 2.072 13.520 -0.6195 -0.5607 0.1905 35537TIP3 H171716 6.012 2.086 13.471 -1.1155 -0.6847 0.9698 35537TIP3 H271717 6.082 1.986 13.561 0.1543 -0.8417 -0.1770 35538TIP3 OH271718 2.100 2.927 11.923 -0.1034 -0.2964 0.8523 35538TIP3 H171719 2.092 3.005 11.867 -0.1197 0.9365 2.5022 35538TIP3 H271720 2.151 2.865 11.870 -0.9915 0.4063 -0.9116 35539TIP3 OH271721 5.395 6.743 0.335 0.0133 0.6195 0.2160 35539TIP3 H171722 5.378 6.708 0.422 -0.4765 0.8839 0.2289 35539TIP3 H271723 5.412 6.836 0.349 -0.8825 0.8322 -0.0551 35540TIP3 OH271724 11.783 11.605 4.436 0.2845 -0.0903 -0.0356 35540TIP3 H171725 11.875 11.626 4.451 0.0002 1.4519 -0.2887 35540TIP3 H271726 11.760 11.548 4.509 1.1805 0.3246 0.5942 35541TIP3 OH271727 11.371 1.941 3.250 0.3297 0.1090 0.7089 35541TIP3 H171728 11.439 1.930 3.184 0.1285 2.0843 0.1081 35541TIP3 H271729 11.379 1.863 3.306 1.6694 -0.7310 -0.5779 35542TIP3 OH271730 3.866 8.730 2.431 -0.6182 0.7585 -0.4736 35542TIP3 H171731 3.858 8.826 2.436 -1.8961 0.6489 -0.0551 35542TIP3 H271732 3.871 8.703 2.523 0.7571 0.4844 -0.6150 35543TIP3 OH271733 0.085 5.225 1.733 0.2425 -0.7764 0.1898 35543TIP3 H171734 0.159 5.182 1.776 0.8980 -0.5194 -0.6615 35543TIP3 H271735 0.011 5.212 1.793 1.3521 0.4533 1.9130 35544TIP3 OH271736 5.541 9.800 1.273 -0.1091 -0.2356 -0.3806 35544TIP3 H171737 5.570 9.851 1.348 0.4030 1.5798 -1.7574 35544TIP3 H271738 5.450 9.826 1.260 0.0285 0.0230 -0.8400 35545TIP3 OH271739 4.666 0.507 12.926 0.2755 0.2100 0.3165 35545TIP3 H171740 4.736 0.552 12.878 -0.5420 -0.7034 -1.8435 35545TIP3 H271741 4.712 0.450 12.988 1.4320 0.1946 -0.5351 35546TIP3 OH271742 5.958 7.539 9.843 0.0809 -0.1965 0.7881 35546TIP3 H171743 5.908 7.565 9.920 -2.7221 -0.0428 -0.9417 35546TIP3 H271744 5.968 7.444 9.852 -2.0361 -0.4992 0.4380 35547TIP3 OH271745 1.069 10.409 11.873 0.7894 0.4389 -0.5386 35547TIP3 H171746 1.106 10.361 11.948 -0.3548 -0.7765 -0.7315 35547TIP3 H271747 1.053 10.497 11.908 3.4475 0.9355 -0.3359 35548TIP3 OH271748 2.300 5.794 12.821 0.3031 -0.1412 -0.2585 35548TIP3 H171749 2.208 5.817 12.838 0.5030 -0.8797 2.3059 35548TIP3 H271750 2.306 5.701 12.843 0.8280 -1.3455 -4.5715 35549TIP3 OH271751 11.910 9.417 4.129 0.2945 -0.6291 -0.1677 35549TIP3 H171752 11.874 9.476 4.062 2.3676 1.5043 0.4356 35549TIP3 H271753 11.899 9.330 4.093 -0.7608 0.2801 -2.2241 35550TIP3 OH271754 10.441 2.017 4.134 -0.0632 -0.6317 0.1239 35550TIP3 H171755 10.536 2.028 4.133 -0.1650 0.3626 -0.6214 35550TIP3 H271756 10.427 1.923 4.134 0.9168 -0.7949 -0.9852 35551TIP3 OH271757 1.608 4.002 3.723 0.3327 -0.1936 -0.0600 35551TIP3 H171758 1.557 4.006 3.804 1.9638 1.1204 0.9671 35551TIP3 H271759 1.675 3.937 3.739 -1.3492 -2.4938 -1.6950 35552TIP3 OH271760 5.368 10.647 9.431 0.3519 -0.1214 0.0381 35552TIP3 H171761 5.449 10.667 9.479 0.1957 -0.1294 0.3027 35552TIP3 H271762 5.396 10.590 9.360 0.3061 -1.7307 1.2522 35553TIP3 OH271763 4.372 11.879 3.905 0.0926 0.3668 0.2414 35553TIP3 H171764 4.452 11.894 3.855 -0.5604 -0.0347 -0.9508 35553TIP3 H271765 4.373 11.948 3.972 1.2161 0.6236 -0.0129 35554TIP3 OH271766 11.525 6.614 3.954 -0.8194 0.2690 -0.0806 35554TIP3 H171767 11.440 6.645 3.924 -1.6254 -0.6462 1.1635 35554TIP3 H271768 11.528 6.522 3.927 0.8801 0.8877 -2.3397 35555TIP3 OH271769 3.884 11.920 4.125 0.5504 -0.0123 0.1906 35555TIP3 H171770 3.879 11.955 4.214 0.7257 -0.3721 0.3453 35555TIP3 H271771 3.942 11.980 4.079 0.8118 -0.0706 0.4425 35556TIP3 OH271772 4.162 10.513 13.112 -0.4622 0.3143 0.2735 35556TIP3 H171773 4.139 10.420 13.116 0.1844 -0.0717 -2.7271 35556TIP3 H271774 4.080 10.558 13.129 -0.9125 -0.8050 1.2321 35557TIP3 OH271775 9.629 0.681 11.637 -0.0254 -0.2722 -0.1849 35557TIP3 H171776 9.656 0.609 11.694 -0.9829 -0.5303 -0.0382 35557TIP3 H271777 9.635 0.759 11.692 0.7206 -0.2698 -0.2543 35558TIP3 OH271778 11.336 2.328 13.420 -1.1030 -0.3149 0.3260 35558TIP3 H171779 11.397 2.274 13.370 -0.1739 0.8865 0.0939 35558TIP3 H271780 11.367 2.321 13.510 -0.3935 0.5418 0.1652 35559TIP3 OH271781 5.857 5.439 10.664 -0.3627 -0.9070 0.1385 35559TIP3 H171782 5.908 5.449 10.745 -0.4226 0.2881 0.0491 35559TIP3 H271783 5.920 5.404 10.600 0.2226 0.0784 0.1638 35560TIP3 OH271784 10.241 9.540 1.203 -1.0445 -0.9716 -0.0728 35560TIP3 H171785 10.150 9.510 1.203 -1.8819 1.3335 -1.8497 35560TIP3 H271786 10.251 9.589 1.121 1.6520 -0.6661 0.3317 35561TIP3 OH271787 6.616 6.349 1.461 0.2506 0.2317 0.4399 35561TIP3 H171788 6.709 6.352 1.440 0.1365 -1.6910 -0.5804 35561TIP3 H271789 6.578 6.421 1.411 1.1661 1.0168 0.8422 35562TIP3 OH271790 8.442 12.083 11.231 -0.1892 0.6321 0.3076 35562TIP3 H171791 8.361 12.053 11.190 0.4647 -0.1086 -0.4633 35562TIP3 H271792 8.486 12.003 11.260 0.4398 1.0052 0.4057 35563TIP3 OH271793 3.940 9.593 3.689 -0.1442 -0.2099 0.6487 35563TIP3 H171794 3.875 9.661 3.674 -0.6075 -0.7607 0.0950 35563TIP3 H271795 4.016 9.621 3.638 -1.1253 -1.2192 -1.4948 35564TIP3 OH271796 10.067 11.547 11.683 0.3925 0.7995 0.2566 35564TIP3 H171797 10.159 11.572 11.692 -0.1607 2.9473 0.5249 35564TIP3 H271798 10.050 11.551 11.589 0.6027 0.2141 0.1886 35565TIP3 OH271799 1.796 2.892 3.701 -0.1607 -0.0989 0.3906 35565TIP3 H171800 1.835 2.973 3.666 1.5263 -0.2173 1.8593 35565TIP3 H271801 1.773 2.841 3.623 1.9382 0.3294 -0.5805 35566TIP3 OH271802 6.832 9.330 3.946 0.7175 0.2526 0.5082 35566TIP3 H171803 6.921 9.366 3.937 1.0083 -0.6331 -0.3823 35566TIP3 H271804 6.836 9.277 4.025 0.6003 1.2582 1.2027 35567TIP3 OH271805 10.454 11.663 13.002 -0.0430 0.4412 0.6200 35567TIP3 H171806 10.423 11.654 12.912 -0.9321 -0.5196 1.0008 35567TIP3 H271807 10.523 11.730 12.997 0.1426 0.1835 -0.8192 35568TIP3 OH271808 8.356 1.057 3.600 0.2601 -0.0413 -0.3282 35568TIP3 H171809 8.392 1.055 3.688 1.2483 -2.3248 -0.7152 35568TIP3 H271810 8.431 1.073 3.543 -0.1501 0.0551 -0.8602 35569TIP3 OH271811 8.705 0.587 9.701 0.6546 -0.2846 0.3026 35569TIP3 H171812 8.749 0.671 9.688 -1.9480 1.5541 2.3863 35569TIP3 H271813 8.757 0.543 9.769 0.3932 1.0108 1.3738 35570TIP3 OH271814 0.911 11.479 13.901 -0.3522 0.3746 -0.1137 35570TIP3 H171815 0.983 11.533 13.867 -0.9091 0.3726 -1.3356 35570TIP3 H271816 0.838 11.497 13.842 -0.7383 -1.2461 -0.1525 35571TIP3 OH271817 7.705 3.268 10.007 0.0421 -0.0714 0.4221 35571TIP3 H171818 7.631 3.230 9.958 -0.3741 1.2112 0.0106 35571TIP3 H271819 7.665 3.334 10.063 1.0115 1.8001 -0.9861 35572TIP3 OH271820 6.923 10.712 2.048 -0.2685 0.4284 -0.4783 35572TIP3 H171821 6.913 10.638 2.108 -1.4702 0.3854 -0.7076 35572TIP3 H271822 7.014 10.708 2.020 -0.0533 -0.3588 0.2903 35573TIP3 OH271823 10.166 8.081 3.168 -0.0403 -0.1751 0.1178 35573TIP3 H171824 10.091 8.034 3.205 -0.7646 1.4928 0.8593 35573TIP3 H271825 10.129 8.137 3.101 0.3235 1.5211 1.2684 35574TIP3 OH271826 5.054 6.204 13.952 0.1185 0.3255 0.0906 35574TIP3 H171827 5.029 6.296 13.939 -0.1832 0.1543 -0.6240 35574TIP3 H271828 5.149 6.206 13.962 0.2564 0.6151 -1.1013 35575TIP3 OH271829 12.126 10.239 4.709 0.8328 0.0582 0.0794 35575TIP3 H171830 12.154 10.184 4.783 0.6680 0.3330 0.3465 35575TIP3 H271831 12.032 10.250 4.722 0.6429 -0.6115 -0.6506 35576TIP3 OH271832 8.684 4.785 0.018 0.3109 -0.0697 -0.6770 35576TIP3 H171833 8.631 4.707 14.233 0.2777 0.3247 -2.3428 35576TIP3 H271834 8.765 4.750 0.055 -0.3646 -0.7804 0.1901 35577TIP3 OH271835 10.680 1.256 13.438 0.5471 -0.1854 0.3951 35577TIP3 H171836 10.641 1.196 13.501 0.3232 -1.0514 -0.5441 35577TIP3 H271837 10.647 1.342 13.463 -2.2743 -0.9017 -0.5613 35578TIP3 OH271838 10.379 0.248 11.745 0.5065 -0.6376 -0.5328 35578TIP3 H171839 10.362 0.291 11.661 -0.0629 -1.8698 -1.0737 35578TIP3 H271840 10.336 0.163 11.738 1.8336 -1.4280 0.3997 35579TIP3 OH271841 6.863 6.781 12.127 -0.9071 0.2477 -0.1113 35579TIP3 H171842 6.919 6.770 12.203 -0.0787 0.6849 -0.6487 35579TIP3 H271843 6.921 6.768 12.052 -1.4553 1.0005 -0.6821 35580TIP3 OH271844 3.575 11.205 10.485 -0.6764 -0.3258 0.5630 35580TIP3 H171845 3.536 11.208 10.398 1.1695 2.6276 -0.2974 35580TIP3 H271846 3.501 11.209 10.545 -1.8798 1.6963 -0.9356 35581TIP3 OH271847 4.634 11.312 2.360 0.0228 -0.1704 0.2904 35581TIP3 H171848 4.588 11.232 2.387 -0.2652 0.0363 0.4146 35581TIP3 H271849 4.654 11.356 2.442 1.2175 -0.6787 0.2939 35582TIP3 OH271850 0.689 11.702 11.644 0.8476 0.0268 -0.6400 35582TIP3 H171851 0.754 11.773 11.648 -0.4104 1.2310 3.2670 35582TIP3 H271852 0.614 11.737 11.692 -1.3801 -2.6126 -1.9611 35583TIP3 OH271853 4.173 0.898 13.181 -0.1945 -0.0146 0.1093 35583TIP3 H171854 4.087 0.877 13.145 0.5549 -1.7496 -0.7982 35583TIP3 H271855 4.197 0.820 13.232 2.1244 -1.0122 -2.2377 35584TIP3 OH271856 3.245 3.345 12.509 -0.2631 -0.2440 -0.0577 35584TIP3 H171857 3.242 3.424 12.456 0.1579 -1.4365 -1.9308 35584TIP3 H271858 3.298 3.369 12.585 0.8619 0.9558 -1.1719 35585TIP3 OH271859 9.300 3.616 13.933 0.2564 -0.0447 0.0286 35585TIP3 H171860 9.259 3.700 13.950 0.1206 -0.1870 0.4084 35585TIP3 H271861 9.261 3.556 13.997 0.9507 -0.2120 0.3074 35586TIP3 OH271862 6.364 3.131 12.536 0.3729 0.5519 0.5496 35586TIP3 H171863 6.391 3.191 12.466 -0.8158 0.6463 0.1582 35586TIP3 H271864 6.289 3.085 12.500 0.5686 -0.3623 1.2832 35587TIP3 OH271865 1.478 7.109 1.870 -0.0610 -0.1312 0.5156 35587TIP3 H171866 1.459 7.196 1.903 1.5604 0.2459 0.5317 35587TIP3 H271867 1.464 7.051 1.946 0.4652 0.3243 0.9693 35588TIP3 OH271868 6.747 2.278 13.908 -0.1162 0.1627 -0.0575 35588TIP3 H171869 6.807 2.209 13.878 -0.0894 0.4494 -0.6867 35588TIP3 H271870 6.768 2.290 14.001 -0.4594 -1.0163 0.1895 35589TIP3 OH271871 3.769 5.764 12.970 0.2907 0.2441 0.5651 35589TIP3 H171872 3.864 5.771 12.960 -0.0491 2.4331 -2.4027 35589TIP3 H271873 3.757 5.735 13.060 3.7117 1.7706 1.6975 35590TIP3 OH271874 10.607 11.195 11.690 0.1937 0.1561 0.3508 35590TIP3 H171875 10.666 11.168 11.761 0.0337 1.4977 1.0350 35590TIP3 H271876 10.665 11.236 11.626 0.1739 0.2027 0.3630 35591TIP3 OH271877 12.165 10.047 11.291 0.1092 -0.3060 -0.2932 35591TIP3 H171878 12.212 9.979 11.242 -0.7659 -0.3630 -1.0732 35591TIP3 H271879 12.099 9.999 11.341 0.2837 -0.1428 0.0908 35592TIP3 OH271880 6.673 7.340 10.733 -0.9158 -0.2268 -0.2247 35592TIP3 H171881 6.768 7.348 10.726 -1.0169 0.6875 -0.7594 35592TIP3 H271882 6.647 7.300 10.650 -0.9807 -0.7180 0.0277 35593TIP3 OH271883 12.011 1.413 4.921 0.4808 -0.1456 -0.8275 35593TIP3 H171884 12.049 1.495 4.954 1.8930 -0.4411 -1.6370 35593TIP3 H271885 12.056 1.345 4.971 -1.1849 -0.4674 0.3486 35594TIP3 OH271886 6.075 8.010 8.733 -0.3427 -0.1376 0.3726 35594TIP3 H171887 6.026 7.981 8.810 -1.4619 1.2440 0.2202 35594TIP3 H271888 6.039 7.959 8.661 -1.6170 0.8860 0.2568 35595TIP3 OH271889 6.927 11.697 9.135 0.5106 0.5704 0.5093 35595TIP3 H171890 6.884 11.657 9.210 -1.9438 0.7820 -0.7050 35595TIP3 H271891 6.988 11.631 9.104 -1.1820 -1.0227 0.4405 35596TIP3 OH271892 11.985 1.783 9.884 0.4907 0.6276 -0.5464 35596TIP3 H171893 12.033 1.744 9.811 0.7746 1.2616 -0.6963 35596TIP3 H271894 12.049 1.838 9.929 0.2511 0.4344 0.0378 35597TIP3 OH271895 2.898 9.973 13.429 -0.3927 -0.0386 0.2877 35597TIP3 H171896 2.805 9.984 13.407 -0.1389 1.0017 -0.3461 35597TIP3 H271897 2.943 10.036 13.374 0.9860 -2.3036 -1.3405 35598TIP3 OH271898 3.054 2.849 11.174 -0.1639 0.0795 -0.2457 35598TIP3 H171899 3.118 2.912 11.141 0.5849 -0.9743 -0.8696 35598TIP3 H271900 3.031 2.796 11.098 -0.4677 -0.6563 0.3505 35599TIP3 OH271901 7.838 2.665 2.816 0.0997 0.3760 -0.6856 35599TIP3 H171902 7.915 2.711 2.848 -0.3484 -0.2520 1.4293 35599TIP3 H271903 7.846 2.576 2.851 -1.1121 0.0345 -1.2148 35600TIP3 OH271904 1.773 7.597 3.045 -0.3306 -0.5287 0.1885 35600TIP3 H171905 1.850 7.541 3.055 0.7263 0.7276 -0.4415 35600TIP3 H271906 1.808 7.686 3.050 -1.6384 0.0809 -0.8821 35601TIP3 OH271907 3.075 4.693 0.555 -0.1048 -0.0780 -0.0532 35601TIP3 H171908 3.102 4.732 0.471 1.8049 -0.4007 0.3656 35601TIP3 H271909 2.999 4.639 0.533 0.0913 0.1857 -1.4931 35602TIP3 OH271910 1.757 8.889 12.110 -0.2809 0.4160 -0.0668 35602TIP3 H171911 1.828 8.849 12.160 -1.9351 -0.3353 1.8198 35602TIP3 H271912 1.799 8.956 12.057 1.7933 0.1639 1.1715 35603TIP3 OH271913 5.387 6.062 3.790 0.3963 0.0395 -0.4062 35603TIP3 H171914 5.364 6.154 3.804 -2.1705 -0.6173 0.2108 35603TIP3 H271915 5.482 6.062 3.783 0.5975 2.5561 1.0453 35604TIP3 OH271916 2.515 4.134 10.526 -0.5787 0.6268 -0.3142 35604TIP3 H171917 2.454 4.133 10.452 -2.3351 0.4787 1.0689 35604TIP3 H271918 2.461 4.111 10.602 1.2360 0.4078 0.9757 35605TIP3 OH271919 1.551 2.177 9.915 0.5229 -0.4531 -0.3629 35605TIP3 H171920 1.550 2.217 9.828 0.9490 -2.0018 -1.1111 35605TIP3 H271921 1.461 2.145 9.928 0.7848 -1.4499 -0.8605 35606TIP3 OH271922 4.176 6.404 12.954 -0.1056 -0.4573 -0.2166 35606TIP3 H171923 4.134 6.463 12.891 1.1925 1.2811 0.4811 35606TIP3 H271924 4.191 6.323 12.905 1.0855 0.9153 -2.2671 35607TIP3 OH271925 0.523 10.990 10.730 0.1955 0.7010 -0.2159 35607TIP3 H171926 0.520 11.078 10.768 0.6550 0.4794 0.3620 35607TIP3 H271927 0.606 10.954 10.761 -0.9641 -0.7494 1.4348 35608TIP3 OH271928 10.571 1.094 0.415 -0.2323 -0.5516 0.7300 35608TIP3 H171929 10.662 1.118 0.399 -1.0858 4.1571 1.5755 35608TIP3 H271930 10.524 1.123 0.337 -1.2405 -1.5424 0.9358 35609TIP3 OH271931 2.871 9.414 11.819 0.0904 -0.4786 -0.7691 35609TIP3 H171932 2.793 9.367 11.848 -1.1809 0.8387 -1.8796 35609TIP3 H271933 2.838 9.476 11.754 1.9732 0.6146 -0.7385 35610TIP3 OH271934 1.377 3.714 0.498 -0.2279 0.2311 -0.4568 35610TIP3 H171935 1.388 3.720 0.593 -0.3452 -1.4436 -0.3209 35610TIP3 H271936 1.411 3.798 0.465 0.3593 0.5960 1.0063 35611TIP3 OH271937 2.332 10.395 12.102 -0.8888 0.0197 -0.3706 35611TIP3 H171938 2.398 10.464 12.098 -1.3530 0.5358 0.5195 35611TIP3 H271939 2.368 10.323 12.050 0.1543 0.4657 -0.2802 35612TIP3 OH271940 5.471 10.306 12.229 -0.6767 0.6800 -0.2645 35612TIP3 H171941 5.378 10.329 12.229 -0.5379 1.2592 -0.3305 35612TIP3 H271942 5.512 10.370 12.286 -0.0762 1.5048 -1.5616 35613TIP3 OH271943 3.940 5.684 10.372 0.1992 0.2149 -0.1964 35613TIP3 H171944 3.978 5.646 10.452 -0.1949 -1.8589 -0.9437 35613TIP3 H271945 4.015 5.723 10.326 0.5827 0.5670 0.6995 35614TIP3 OH271946 6.554 2.372 13.011 -0.1930 0.3283 -0.4771 35614TIP3 H171947 6.551 2.416 13.095 0.6638 0.3270 -0.4433 35614TIP3 H271948 6.476 2.315 13.011 -0.6297 0.9147 -0.0230 35615TIP3 OH271949 9.313 1.689 12.387 -0.0753 0.0287 0.0264 35615TIP3 H171950 9.407 1.675 12.397 -0.1592 0.5299 1.6348 35615TIP3 H271951 9.276 1.600 12.388 0.3432 -0.1609 -0.4513 35616TIP3 OH271952 4.632 1.432 13.921 0.6165 -0.5722 0.0021 35616TIP3 H171953 4.699 1.466 13.980 -1.2086 1.8505 0.8479 35616TIP3 H271954 4.664 1.452 13.833 0.9433 0.7325 0.3964 35617TIP3 OH271955 8.301 7.202 13.242 0.5014 -0.2904 0.0146 35617TIP3 H171956 8.285 7.204 13.337 -1.0372 0.4350 -0.2314 35617TIP3 H271957 8.258 7.123 13.212 -0.5609 0.3920 -0.3092 35618TIP3 OH271958 10.019 8.532 12.655 0.0830 1.0102 -0.5527 35618TIP3 H171959 9.946 8.489 12.700 0.7213 1.2695 0.7653 35618TIP3 H271960 10.058 8.463 12.601 -1.8772 1.1646 -2.2926 35619TIP3 OH271961 3.982 4.331 10.874 -0.1233 0.3477 -0.3795 35619TIP3 H171962 3.917 4.269 10.843 -0.5857 0.3318 0.5858 35619TIP3 H271963 4.004 4.383 10.797 -0.5844 -0.2595 -0.9304 35620TIP3 OH271964 2.539 3.915 10.230 0.1952 0.1802 -0.1659 35620TIP3 H171965 2.589 3.836 10.210 0.6593 0.3460 0.3052 35620TIP3 H271966 2.602 3.972 10.276 0.0039 1.0107 -0.9058 35621TIP3 OH271967 10.806 10.411 9.737 0.3423 -0.2089 -0.3138 35621TIP3 H171968 10.847 10.497 9.733 -1.1551 0.5902 0.6367 35621TIP3 H271969 10.872 10.354 9.777 0.4519 1.1280 1.5394 35622TIP3 OH271970 0.592 9.883 13.529 0.1492 -0.2355 0.1703 35622TIP3 H171971 0.676 9.839 13.532 0.2174 -0.6428 -3.4560 35622TIP3 H271972 0.612 9.971 13.496 -0.6112 0.6100 1.8432 35623TIP3 OH271973 3.795 6.329 1.273 -0.2999 -0.1813 0.1836 35623TIP3 H171974 3.779 6.252 1.328 -1.1943 0.1614 0.4254 35623TIP3 H271975 3.885 6.353 1.291 -0.8511 0.5007 2.2615 35624TIP3 OH271976 2.646 3.266 0.526 0.6282 -0.0145 0.4871 35624TIP3 H171977 2.701 3.243 0.451 -0.4706 -0.2847 -0.2613 35624TIP3 H271978 2.670 3.203 0.594 2.3509 0.8615 0.7342 35625TIP3 OH271979 11.647 6.786 10.230 -0.3448 -0.7286 0.0957 35625TIP3 H171980 11.648 6.882 10.238 -0.6589 -0.7072 -0.1153 35625TIP3 H271981 11.723 6.757 10.281 0.6826 -0.2791 -1.1316 35626TIP3 OH271982 11.763 7.551 0.529 -0.1440 0.1192 0.0188 35626TIP3 H171983 11.687 7.596 0.567 -1.8596 -0.6600 -2.2340 35626TIP3 H271984 11.752 7.563 0.435 0.9768 -2.4378 -0.5171 35627TIP3 OH271985 11.609 4.457 2.199 0.2088 -0.4581 -0.0544 35627TIP3 H171986 11.582 4.426 2.113 0.4901 -0.1849 -0.2449 35627TIP3 H271987 11.677 4.394 2.226 2.9306 1.5368 -1.7168 35628TIP3 OH271988 3.785 11.490 3.570 0.6301 -0.0697 -0.2231 35628TIP3 H171989 3.845 11.415 3.569 -0.0806 -0.6477 -0.5509 35628TIP3 H271990 3.805 11.537 3.489 -0.1908 -0.9504 -0.9575 35629TIP3 OH271991 1.775 9.200 1.429 -0.1557 -0.0157 -0.6295 35629TIP3 H171992 1.865 9.190 1.399 0.2483 0.6328 0.3232 35629TIP3 H271993 1.722 9.180 1.352 0.7829 -0.8641 -1.0738 35630TIP3 OH271994 3.038 1.354 2.783 0.1414 -0.2824 0.0153 35630TIP3 H171995 3.061 1.422 2.719 -2.6487 1.6630 0.8703 35630TIP3 H271996 3.085 1.379 2.862 -1.6983 1.4359 0.6518 35631TIP3 OH271997 6.114 5.322 11.874 -0.0863 0.0467 0.2968 35631TIP3 H171998 6.141 5.409 11.901 -0.1801 1.4801 -3.5428 35631TIP3 H271999 6.018 5.323 11.881 0.0057 -0.5701 2.1783 35632TIP3 OH272000 5.719 1.465 0.846 -0.3049 0.4757 0.4313 35632TIP3 H172001 5.710 1.407 0.770 1.8945 -0.0661 0.5141 35632TIP3 H272002 5.729 1.552 0.809 0.7803 0.2113 0.0618 35633TIP3 OH272003 0.903 9.572 13.062 0.4248 0.3288 0.3819 35633TIP3 H172004 0.996 9.575 13.040 0.1904 1.4660 -0.5500 35633TIP3 H272005 0.901 9.563 13.158 1.4798 0.1067 0.3876 35634TIP3 OH272006 3.822 4.332 9.954 0.0601 -0.1546 0.3463 35634TIP3 H172007 3.835 4.402 9.890 3.2868 -0.7056 0.2282 35634TIP3 H272008 3.829 4.377 10.039 1.6239 -0.2020 0.2683 35635TIP3 OH272009 1.580 11.030 3.244 -0.0682 -0.1269 -0.4655 35635TIP3 H172010 1.611 11.109 3.200 -0.6538 0.5364 0.2886 35635TIP3 H272011 1.592 10.961 3.179 -1.2123 0.8782 -1.8133 35636TIP3 OH272012 9.720 9.672 12.439 -0.0952 -0.0189 0.1143 35636TIP3 H172013 9.710 9.754 12.487 -0.3555 0.4831 -0.7749 35636TIP3 H272014 9.662 9.610 12.485 -0.6188 0.5493 0.2362 35637TIP3 OH272015 1.308 6.249 3.540 -0.0183 0.5926 -0.1668 35637TIP3 H172016 1.348 6.162 3.543 -1.3334 -0.0164 2.4863 35637TIP3 H272017 1.381 6.310 3.554 0.7087 -0.1416 -0.6800 35638TIP3 OH272018 11.108 0.123 2.120 -0.3699 0.0553 0.7212 35638TIP3 H172019 11.037 0.179 2.151 -1.7588 -1.7423 0.9781 35638TIP3 H272020 11.114 0.053 2.185 -0.8654 -1.7982 -1.0728 35639TIP3 OH272021 4.098 0.024 1.230 -0.0457 -0.1047 0.4513 35639TIP3 H172022 4.114 0.090 1.162 -3.1601 -0.7191 -1.0393 35639TIP3 H272023 4.080 0.074 1.309 -0.0357 0.7607 -0.0777 35640TIP3 OH272024 11.226 4.370 13.247 -0.4572 -0.0728 0.5876 35640TIP3 H172025 11.296 4.360 13.183 -0.7247 0.5086 0.1948 35640TIP3 H272026 11.165 4.299 13.227 -0.2352 -0.2676 0.5979 35641TIP3 OH272027 5.660 1.154 13.850 -0.1592 -0.4469 0.3240 35641TIP3 H172028 5.669 1.065 13.884 0.5705 -0.7824 -0.6718 35641TIP3 H272029 5.729 1.161 13.783 0.1220 1.0322 0.7249 35642TIP3 OH272030 4.030 2.088 1.440 -0.3018 0.1759 -0.1210 35642TIP3 H172031 4.084 2.101 1.518 -0.4510 -1.4792 0.2822 35642TIP3 H272032 4.087 2.039 1.380 -0.3692 0.9814 -0.8682 35643TIP3 OH272033 0.861 9.475 13.333 0.0775 -0.0375 -0.2568 35643TIP3 H172034 0.817 9.479 13.418 2.2446 0.0982 0.9208 35643TIP3 H272035 0.799 9.428 13.277 -1.7203 0.5027 1.1602 35644TIP3 OH272036 9.842 1.340 12.247 0.0271 -0.1613 0.0053 35644TIP3 H172037 9.814 1.324 12.157 0.4174 -0.1969 -0.1132 35644TIP3 H272038 9.783 1.287 12.301 -1.3067 1.1640 -0.1056 35645TIP3 OH272039 6.720 9.399 13.847 0.0358 -0.1109 0.6446 35645TIP3 H172040 6.746 9.488 13.821 -0.9427 0.3025 1.0125 35645TIP3 H272041 6.673 9.411 13.929 0.5170 -1.0659 1.0698 35646TIP3 OH272042 2.905 0.067 9.197 0.2606 -0.8403 0.4511 35646TIP3 H172043 2.886 0.012 9.273 -0.7180 0.0355 0.8617 35646TIP3 H272044 2.995 0.098 9.212 1.1743 -3.0071 -0.2393 35647TIP3 OH272045 11.209 5.890 8.702 0.1580 -0.0664 -0.1951 35647TIP3 H172046 11.213 5.899 8.607 0.2138 -2.9281 -0.5395 35647TIP3 H272047 11.300 5.888 8.730 0.1432 0.4213 -0.0967 35648TIP3 OH272048 10.846 3.340 9.614 -0.0616 -0.4587 -0.4513 35648TIP3 H172049 10.859 3.280 9.540 -1.4684 -0.7126 -0.5181 35648TIP3 H272050 10.856 3.427 9.576 -1.8966 -0.5480 -1.2187 35649TIP3 OH272051 5.050 3.793 1.724 0.5242 0.3110 0.3951 35649TIP3 H172052 5.102 3.715 1.743 2.7422 1.0119 -2.1724 35649TIP3 H272053 5.115 3.861 1.704 -1.3766 2.1377 0.0928 35650TIP3 OH272054 5.167 0.483 1.334 -0.4634 0.1130 0.5049 35650TIP3 H172055 5.176 0.461 1.427 0.2397 -0.5865 0.2731 35650TIP3 H272056 5.075 0.466 1.315 -0.8262 1.0679 1.2698 35651TIP3 OH272057 6.212 3.531 1.066 1.0440 0.3669 0.1875 35651TIP3 H172058 6.232 3.485 0.985 2.2188 1.0847 0.0528 35651TIP3 H272059 6.117 3.521 1.077 0.7823 0.7283 -1.5667 35652TIP3 OH272060 10.976 5.690 3.487 0.1507 -0.1453 0.1552 35652TIP3 H172061 10.992 5.717 3.396 -0.8637 -0.7458 -0.2272 35652TIP3 H272062 10.889 5.726 3.507 -0.0718 -0.8687 0.5241 35653TIP3 OH272063 2.940 7.695 0.590 -0.4170 0.6164 0.8260 35653TIP3 H172064 2.898 7.694 0.676 -0.8487 -1.1186 0.6259 35653TIP3 H272065 2.898 7.625 0.541 0.6831 0.7529 -0.3818 35654TIP3 OH272066 4.492 3.394 3.131 -0.4435 0.1035 0.5248 35654TIP3 H172067 4.447 3.474 3.156 -0.6804 -0.5168 2.2193 35654TIP3 H272068 4.512 3.350 3.214 -1.0648 -2.0006 -0.3659 35655TIP3 OH272069 1.356 2.785 4.756 -0.2910 -0.8131 0.5178 35655TIP3 H172070 1.354 2.800 4.851 -2.1310 -0.8319 0.5160 35655TIP3 H272071 1.353 2.690 4.747 -3.5796 -0.8356 0.5072 35656TIP3 OH272072 7.757 9.126 5.355 0.0858 0.2877 0.9818 35656TIP3 H172073 7.667 9.094 5.346 0.2359 0.3269 -1.4268 35656TIP3 H272074 7.748 9.211 5.396 -0.9844 0.2745 0.8147 35657TIP3 OH272075 4.061 3.316 3.968 0.4693 0.5829 0.4726 35657TIP3 H172076 3.990 3.254 3.952 1.2202 -0.2584 0.3344 35657TIP3 H272077 4.016 3.399 3.988 -0.5380 0.4496 -1.0539 35658TIP3 OH272078 4.247 5.671 11.672 0.1966 0.3097 0.1493 35658TIP3 H172079 4.199 5.751 11.651 -1.3362 0.3760 3.3925 35658TIP3 H272080 4.184 5.616 11.718 1.3949 -2.5597 -1.3725 35659TIP3 OH272081 3.912 11.998 2.442 -0.0939 -0.4060 -0.0335 35659TIP3 H172082 3.932 12.089 2.421 1.2594 -0.4301 1.0750 35659TIP3 H272083 3.865 12.002 2.525 0.5868 -0.7477 0.3768 35660TIP3 OH272084 7.435 7.797 12.442 0.5338 -0.1274 -0.0801 35660TIP3 H172085 7.512 7.777 12.496 -0.2012 -0.9141 0.7017 35660TIP3 H272086 7.458 7.878 12.397 1.0343 0.8044 1.7400 35661TIP3 OH272087 7.874 11.881 4.643 -0.7697 -0.2282 -0.1992 35661TIP3 H172088 7.804 11.823 4.671 -0.0341 -1.5540 -0.9802 35661TIP3 H272089 7.889 11.858 4.551 1.4838 -0.8893 0.2589 35662TIP3 OH272090 3.540 3.201 2.532 -0.4022 0.3806 -0.1308 35662TIP3 H172091 3.604 3.249 2.479 0.6713 -0.6319 0.2095 35662TIP3 H272092 3.495 3.144 2.469 -1.3612 1.4501 -0.4562 35663TIP3 OH272093 11.723 10.783 2.397 0.0849 -0.1172 -0.1297 35663TIP3 H172094 11.761 10.871 2.401 -1.2371 0.4676 0.0104 35663TIP3 H272095 11.669 10.784 2.318 -0.9897 -0.3370 0.5754 35664TIP3 OH272096 10.333 3.853 1.528 0.9225 0.0935 -0.7773 35664TIP3 H172097 10.347 3.775 1.582 -0.0667 0.0786 -0.5208 35664TIP3 H272098 10.355 3.926 1.586 2.4504 0.0210 -1.2055 35665TIP3 OH272099 9.008 11.245 2.087 0.4301 -0.3338 0.7485 35665TIP3 H172100 9.057 11.328 2.089 1.7045 -1.0645 0.9618 35665TIP3 H272101 9.029 11.207 2.002 -0.8170 -0.0775 0.3049 35666TIP3 OH272102 10.907 9.524 4.744 0.5653 -0.2045 -0.3019 35666TIP3 H172103 10.980 9.585 4.734 1.3173 -1.2309 -1.2862 35666TIP3 H272104 10.941 9.440 4.715 -0.2781 -1.2470 1.5649 35667TIP3 OH272105 11.498 11.953 2.386 0.6492 0.0594 -0.1913 35667TIP3 H172106 11.498 12.042 2.421 0.4329 -0.3128 0.8134 35667TIP3 H272107 11.584 11.943 2.344 0.5512 0.8368 -0.5878 35668TIP3 OH272108 4.269 10.817 13.996 -0.4059 -0.4000 -0.3623 35668TIP3 H172109 4.179 10.787 14.010 -0.5788 -0.6065 -1.7056 35668TIP3 H272110 4.317 10.737 13.972 0.1386 -0.2924 0.3670 35669TIP3 OH272111 6.806 11.803 14.080 0.1326 0.4273 0.0604 35669TIP3 H172112 6.736 11.738 14.088 0.5574 -0.2763 -1.5334 35669TIP3 H272113 6.825 11.806 13.986 0.1686 2.8311 0.0885 35670TIP3 OH272114 6.812 4.300 3.962 -0.0947 0.2481 0.0460 35670TIP3 H172115 6.802 4.347 3.879 2.0893 1.2929 0.3205 35670TIP3 H272116 6.890 4.338 4.002 0.3807 -2.0224 1.4024 35671TIP3 OH272117 10.168 2.149 0.882 -0.1421 0.2288 -0.3056 35671TIP3 H172118 10.203 2.066 0.912 0.3186 0.2043 -0.8855 35671TIP3 H272119 10.244 2.206 0.875 -0.0697 -0.0451 -2.2882 35672TIP3 OH272120 11.483 8.261 11.052 -0.0143 0.0034 -0.1813 35672TIP3 H172121 11.455 8.328 11.115 0.3117 -1.1502 1.2630 35672TIP3 H272122 11.447 8.180 11.086 -2.1346 -0.3848 -2.9915 35673TIP3 OH272123 2.740 7.363 9.338 -0.0754 -0.3740 -0.8161 35673TIP3 H172124 2.664 7.389 9.286 0.9800 -0.2581 -2.3619 35673TIP3 H272125 2.782 7.293 9.288 0.0752 -1.4429 0.7166 35674TIP3 OH272126 2.995 11.801 0.486 0.3060 0.2256 -0.4846 35674TIP3 H172127 2.910 11.760 0.503 0.1929 0.6430 -0.0443 35674TIP3 H272128 3.005 11.796 0.390 -0.7787 1.2710 -0.6734 35675TIP3 OH272129 6.373 0.030 10.623 0.4365 0.3333 -0.2341 35675TIP3 H172130 6.297 0.077 10.658 -0.5897 -1.9541 0.8149 35675TIP3 H272131 6.402 0.083 10.549 -1.3463 1.9732 0.1615 35676TIP3 OH272132 2.499 9.300 14.009 -0.3579 -0.0448 0.7317 35676TIP3 H172133 2.479 9.353 14.086 0.1673 -0.7541 1.3791 35676TIP3 H272134 2.528 9.363 13.943 -2.9977 0.8286 0.3042 35677TIP3 OH272135 7.002 1.737 11.262 -0.5419 0.5845 0.0410 35677TIP3 H172136 7.010 1.820 11.308 1.0967 0.3275 0.2940 35677TIP3 H272137 7.049 1.674 11.317 -1.0190 -0.3252 -0.5694 35678TIP3 OH272138 6.626 5.190 11.929 0.2137 -0.3509 -0.0750 35678TIP3 H172139 6.587 5.222 12.010 -1.0668 0.9234 -1.1299 35678TIP3 H272140 6.713 5.230 11.927 0.3188 -0.5235 0.7313 35679TIP3 OH272141 2.250 11.383 13.868 0.5195 -0.8431 1.0091 35679TIP3 H172142 2.242 11.401 13.962 3.0175 1.2338 0.9311 35679TIP3 H272143 2.328 11.329 13.860 0.9214 -0.1580 0.0813 35680TIP3 OH272144 8.050 9.085 0.914 -0.6674 0.1112 -0.1715 35680TIP3 H172145 7.967 9.090 0.962 0.2733 0.9680 1.4690 35680TIP3 H272146 8.115 9.117 0.976 1.3948 -3.3152 -0.3344 35681TIP3 OH272147 10.889 0.972 1.003 0.0493 -0.8656 0.2639 35681TIP3 H172148 10.959 0.931 1.054 1.1148 -1.4054 -1.5193 35681TIP3 H272149 10.931 0.994 0.920 -0.9524 2.1748 0.4310 35682TIP3 OH272150 9.669 7.438 5.209 0.2085 -0.2073 0.1319 35682TIP3 H172151 9.637 7.408 5.295 -1.1217 -0.0187 -0.2707 35682TIP3 H272152 9.753 7.395 5.199 0.1732 -0.6106 1.3333 35683TIP3 OH272153 6.162 7.537 3.886 0.2550 0.3935 0.1776 35683TIP3 H172154 6.165 7.454 3.838 1.2507 0.5526 -0.0583 35683TIP3 H272155 6.116 7.516 3.968 -1.6920 0.1705 -0.9078 35684TIP3 OH272156 4.583 12.010 8.962 0.0532 0.4385 -0.4052 35684TIP3 H172157 4.677 12.015 8.945 0.6731 1.4819 2.7442 35684TIP3 H272158 4.562 12.090 9.009 -1.9507 -0.7612 0.9086 35685TIP3 OH272159 2.806 12.179 1.158 0.2234 0.0193 -0.3039 35685TIP3 H172160 2.868 12.140 1.219 -1.1396 0.2928 1.3319 35685TIP3 H272161 2.857 12.243 1.108 1.3924 -0.2551 0.5133 35686TIP3 OH272162 1.943 3.935 5.223 0.3567 -0.1785 -0.6650 35686TIP3 H172163 1.925 3.967 5.311 0.5201 0.0129 -0.6986 35686TIP3 H272164 2.006 3.998 5.188 -0.7760 0.5649 -1.4378 35687TIP3 OH272165 7.484 2.993 0.007 -0.4172 -0.2854 0.3308 35687TIP3 H172166 7.413 3.039 14.196 1.0964 1.6231 -0.2041 35687TIP3 H272167 7.553 3.058 0.018 0.6201 -1.6177 2.3964 35688TIP3 OH272168 1.392 5.369 12.882 -0.1270 -0.4733 -0.0111 35688TIP3 H172169 1.398 5.292 12.939 -0.1117 -0.5347 -0.0945 35688TIP3 H272170 1.380 5.333 12.794 -2.4548 -0.3666 0.2046 35689TIP3 OH272171 3.651 7.639 3.247 0.4795 0.6260 0.2692 35689TIP3 H172172 3.683 7.551 3.268 0.7104 0.5589 -0.3229 35689TIP3 H272173 3.722 7.697 3.272 0.5048 0.6029 0.2515 35690TIP3 OH272174 11.809 8.312 13.241 -0.4534 -0.2987 0.5599 35690TIP3 H172175 11.816 8.391 13.187 0.1761 -1.0854 -0.5493 35690TIP3 H272176 11.718 8.283 13.230 -1.2085 1.1765 2.3459 35691TIP3 OH272177 3.405 2.819 3.826 -0.1182 0.3233 0.4038 35691TIP3 H172178 3.409 2.729 3.859 -1.6110 0.4287 0.9658 35691TIP3 H272179 3.484 2.830 3.774 0.5423 -1.0158 1.0890 35692TIP3 OH272180 10.730 1.052 10.865 0.9553 0.0536 0.2468 35692TIP3 H172181 10.682 1.003 10.798 1.3505 0.8188 -0.6208 35692TIP3 H272182 10.791 0.989 10.902 -1.0835 -1.1164 1.8117 35693TIP3 OH272183 4.635 0.271 3.948 0.5657 -0.0434 -0.3455 35693TIP3 H172184 4.650 0.224 3.865 -1.5631 0.5839 -1.1383 35693TIP3 H272185 4.561 0.329 3.930 0.6732 0.8250 1.7431 35694TIP3 OH272186 1.497 9.145 3.143 0.2995 -0.7310 0.2082 35694TIP3 H172187 1.464 9.057 3.124 -1.1001 -0.2565 0.2921 35694TIP3 H272188 1.419 9.201 3.137 1.3633 0.6885 -1.0149 35695TIP3 OH272189 0.503 10.574 13.519 -0.2727 -0.3512 0.1571 35695TIP3 H172190 0.499 10.491 13.566 0.1044 -0.3399 0.2068 35695TIP3 H272191 0.449 10.560 13.441 -1.1837 -0.2616 0.7528 35696TIP3 OH272192 1.164 9.442 12.891 -0.0961 0.4806 0.1053 35696TIP3 H172193 1.218 9.417 12.966 -0.1200 -1.7119 -0.5270 35696TIP3 H272194 1.227 9.465 12.823 0.0893 -1.2159 -0.3497 35697TIP3 OH272195 11.490 2.320 3.069 -0.1082 -0.3985 0.0927 35697TIP3 H172196 11.583 2.332 3.054 0.0009 -0.5916 0.6139 35697TIP3 H272197 11.484 2.274 3.153 -0.7192 0.9371 0.8194 35698TIP3 OH272198 10.064 4.096 5.568 -0.3009 0.7211 -0.5718 35698TIP3 H172199 10.147 4.052 5.549 -0.1115 0.3298 1.0130 35698TIP3 H272200 10.002 4.056 5.507 0.2595 -0.4531 -0.3999 35699TIP3 OH272201 5.458 1.106 2.160 0.8283 0.5044 0.1393 35699TIP3 H172202 5.518 1.031 2.156 1.8634 1.3828 -1.2758 35699TIP3 H272203 5.447 1.121 2.254 0.1296 -1.7501 0.4989 35700TIP3 OH272204 2.883 12.243 12.459 0.3893 0.2935 0.0435 35700TIP3 H172205 2.844 0.068 12.471 0.3716 0.5101 -1.4031 35700TIP3 H272206 2.955 12.257 12.398 0.2207 -0.7538 -0.4295 35701TIP3 OH272207 6.849 8.256 13.369 -0.0050 -0.2231 -0.6831 35701TIP3 H172208 6.840 8.345 13.336 -0.8332 -0.0984 -0.1349 35701TIP3 H272209 6.928 8.259 13.424 0.2079 0.0580 -0.9997 35702TIP3 OH272210 0.644 5.972 10.085 0.3487 0.3983 0.2921 35702TIP3 H172211 0.587 5.926 10.147 0.2582 0.7455 0.4686 35702TIP3 H272212 0.606 6.059 10.078 -0.1500 0.1070 -0.9151 35703TIP3 OH272213 11.609 8.766 4.956 0.4330 -0.3279 0.8401 35703TIP3 H172214 11.520 8.758 4.991 0.2812 -0.8883 0.3508 35703TIP3 H272215 11.640 8.675 4.950 0.5887 -0.2198 -0.1202 35704TIP3 OH272216 3.432 8.658 11.057 -0.0888 -0.5732 0.1175 35704TIP3 H172217 3.477 8.576 11.034 -1.7029 -2.0607 1.8753 35704TIP3 H272218 3.346 8.630 11.087 0.0047 1.5703 2.7399 35705TIP3 OH272219 1.204 3.208 8.332 -0.5550 0.2474 -0.0669 35705TIP3 H172220 1.116 3.178 8.309 -0.1493 -1.0256 -0.0375 35705TIP3 H272221 1.257 3.128 8.335 0.4217 0.8983 0.7491 35706TIP3 OH272222 5.099 9.474 9.999 0.2065 0.5581 -0.6758 35706TIP3 H172223 5.017 9.505 10.038 -0.9505 -1.6166 -1.2054 35706TIP3 H272224 5.098 9.509 9.910 -0.3136 0.2939 -0.7798 35707TIP3 OH272225 9.081 9.089 12.769 0.3275 0.2863 -0.0116 35707TIP3 H172226 9.010 9.103 12.831 0.7116 0.0612 0.4871 35707TIP3 H272227 9.150 9.150 12.796 -0.0807 1.2910 -1.1575 35708TIP3 OH272228 6.866 7.661 11.624 0.4015 -0.4112 0.0750 35708TIP3 H172229 6.947 7.647 11.673 1.1059 3.4347 0.2884 35708TIP3 H272230 6.803 7.692 11.689 -0.3557 -0.5389 -0.5804 35709TIP3 OH272231 5.769 10.123 3.871 0.8165 -0.3863 0.1587 35709TIP3 H172232 5.746 10.195 3.930 -1.8610 -0.5033 -0.6081 35709TIP3 H272233 5.763 10.045 3.927 -1.1648 -0.4403 -0.0512 35710TIP3 OH272234 9.634 4.536 0.670 0.0513 -0.2403 -0.7122 35710TIP3 H172235 9.701 4.604 0.659 0.6797 -0.8197 -0.5456 35710TIP3 H272236 9.665 4.463 0.617 0.1578 -0.9345 0.2652 35711TIP3 OH272237 10.745 5.511 13.722 -0.2940 0.4779 -0.1367 35711TIP3 H172238 10.835 5.537 13.741 0.8593 -1.0967 -2.8746 35711TIP3 H272239 10.731 5.431 13.772 0.6083 -0.4222 -1.2867 35712TIP3 OH272240 9.104 4.364 2.582 0.1570 0.2497 0.2377 35712TIP3 H172241 9.124 4.457 2.585 -0.0288 0.2680 1.9983 35712TIP3 H272242 9.040 4.355 2.511 1.4596 1.1606 -1.1107 35713TIP3 OH272243 0.720 3.627 3.121 0.5010 0.4072 -0.0337 35713TIP3 H172244 0.740 3.666 3.036 4.5201 -0.7379 0.1955 35713TIP3 H272245 0.707 3.534 3.101 -0.3471 0.4143 0.4375 35714TIP3 OH272246 10.033 6.081 3.512 -0.4874 -0.1102 -0.2852 35714TIP3 H172247 10.014 6.174 3.528 2.0761 0.5286 -0.5063 35714TIP3 H272248 10.033 6.042 3.600 -1.5810 0.0656 -0.1881 35715TIP3 OH272249 0.764 3.442 11.155 0.3542 0.0806 -0.2547 35715TIP3 H172250 0.782 3.516 11.098 0.0258 1.0488 0.8708 35715TIP3 H272251 0.798 3.468 11.240 0.0445 -0.9811 0.2146 35716TIP3 OH272252 1.952 0.444 0.046 -0.2346 -0.1899 0.1229 35716TIP3 H172253 1.893 0.486 14.216 1.8324 -0.3784 -2.1145 35716TIP3 H272254 1.939 0.493 0.127 -2.3430 0.6971 -0.6649 35717TIP3 OH272255 11.432 11.681 0.942 0.1366 -0.1101 0.4257 35717TIP3 H172256 11.518 11.692 0.983 0.0562 0.0963 0.5381 35717TIP3 H272257 11.381 11.757 0.971 -0.3978 -0.7286 1.1673 35718TIP3 OH272258 11.776 11.927 2.309 0.1177 -0.3004 -0.4758 35718TIP3 H172259 11.821 11.853 2.269 1.5544 -1.2313 2.5951 35718TIP3 H272260 11.766 11.903 2.401 -0.2999 2.9067 0.4440 35719TIP3 OH272261 8.301 6.631 10.988 0.0765 -0.3094 0.2288 35719TIP3 H172262 8.374 6.680 11.026 0.2911 -0.3371 -0.1354 35719TIP3 H272263 8.223 6.681 11.013 0.3611 0.8746 -1.0747 35720TIP3 OH272264 0.448 3.712 2.297 -0.3220 0.4608 0.6427 35720TIP3 H172265 0.423 3.743 2.383 -0.5713 2.3745 -0.0780 35720TIP3 H272266 0.444 3.789 2.241 0.2354 -0.6431 -1.0050 35721TIP3 OH272267 8.780 1.138 10.735 -0.1567 -0.3359 0.2020 35721TIP3 H172268 8.857 1.116 10.787 -0.6645 -0.1214 1.0681 35721TIP3 H272269 8.780 1.074 10.664 -1.1067 -2.6679 2.1405 35722TIP3 OH272270 9.543 10.301 12.106 1.2002 0.0224 -0.3950 35722TIP3 H172271 9.557 10.298 12.011 -1.7411 -1.0940 -0.8979 35722TIP3 H272272 9.532 10.210 12.132 0.0495 0.4425 0.6679 35723TIP3 OH272273 5.910 7.297 2.206 0.0980 0.1724 -0.1051 35723TIP3 H172274 5.986 7.329 2.255 -0.0985 0.4867 -0.0013 35723TIP3 H272275 5.878 7.222 2.256 -0.3187 0.7099 0.4457 35724TIP3 OH272276 1.170 2.256 4.651 0.0818 -0.6210 -0.1381 35724TIP3 H172277 1.233 2.204 4.701 0.7798 0.3030 -0.0203 35724TIP3 H272278 1.211 2.267 4.565 -0.7651 -1.5559 -0.6763 35725TIP3 OH272279 9.470 3.796 11.428 0.1932 0.2519 0.1638 35725TIP3 H172280 9.551 3.838 11.401 -0.1314 0.6383 -0.2428 35725TIP3 H272281 9.468 3.714 11.379 0.3857 0.1971 0.2487 35726TIP3 OH272282 1.464 4.849 13.749 -0.5239 -0.2746 0.1856 35726TIP3 H172283 1.454 4.761 13.713 0.5957 -0.3663 0.0543 35726TIP3 H272284 1.548 4.846 13.796 -1.2825 0.2374 1.6469 35727TIP3 OH272285 0.158 9.681 12.139 -0.5320 -0.6074 0.3303 35727TIP3 H172286 0.238 9.726 12.167 0.3471 -1.0596 -1.2983 35727TIP3 H272287 0.169 9.669 12.045 -2.3327 -1.0969 0.1431 35728TIP3 OH272288 10.909 1.915 12.600 0.1150 -0.7242 -0.5167 35728TIP3 H172289 10.842 1.982 12.586 -0.2717 -0.5919 1.6765 35728TIP3 H272290 10.900 1.890 12.692 2.8570 -0.9359 -0.2111 35729TIP3 OH272291 1.627 1.738 3.206 -0.3970 0.1050 0.6906 35729TIP3 H172292 1.618 1.759 3.300 0.3156 -2.3897 1.3786 35729TIP3 H272293 1.684 1.662 3.204 -0.8985 -0.2787 -1.7777 35730TIP3 OH272294 1.632 4.319 10.365 -0.4577 0.4952 -0.2609 35730TIP3 H172295 1.698 4.319 10.296 -0.2917 -0.2200 -0.1065 35730TIP3 H272296 1.549 4.309 10.319 -0.3789 0.3881 -0.3802 35731TIP3 OH272297 10.125 11.297 1.410 0.2500 -0.8096 0.0819 35731TIP3 H172298 10.032 11.320 1.411 -0.1076 -1.7820 -2.6909 35731TIP3 H272299 10.142 11.265 1.499 -1.9195 -0.1891 0.7980 35732TIP3 OH272300 5.484 4.075 9.300 -0.1419 0.6226 0.4290 35732TIP3 H172301 5.506 3.987 9.329 0.8235 -0.2210 -2.5661 35732TIP3 H272302 5.566 4.124 9.304 -0.3202 0.9228 0.5031 35733TIP3 OH272303 9.745 4.045 12.040 0.1595 -0.4056 0.2702 35733TIP3 H172304 9.684 4.098 12.092 0.5171 -0.6194 0.9124 35733TIP3 H272305 9.809 4.013 12.103 -0.1088 -1.6988 -0.0988 35734TIP3 OH272306 0.436 9.520 10.594 -0.8517 -0.8421 -0.3985 35734TIP3 H172307 0.450 9.498 10.502 1.1733 -0.5692 -0.1828 35734TIP3 H272308 0.406 9.438 10.634 -0.0152 -1.4313 -0.9508 35735TIP3 OH272309 10.610 0.086 1.576 -0.0913 -0.2299 0.3917 35735TIP3 H172310 10.586 0.042 1.658 -1.2104 3.0852 2.0202 35735TIP3 H272311 10.621 0.178 1.600 0.2697 0.7850 -3.0887 35736TIP3 OH272312 3.924 4.531 13.540 0.7260 -0.3043 0.3720 35736TIP3 H172313 4.010 4.525 13.499 0.2338 0.2901 -0.7942 35736TIP3 H272314 3.928 4.470 13.614 1.8607 -0.9342 -0.1857 35737TIP3 OH272315 11.259 6.688 13.315 0.0614 -0.3064 0.2529 35737TIP3 H172316 11.170 6.720 13.331 0.0153 1.4768 -2.7475 35737TIP3 H272317 11.315 6.743 13.369 -0.4862 0.6795 -0.1516 35738TIP3 OH272318 3.274 11.620 3.603 -0.1477 0.2319 -0.1791 35738TIP3 H172319 3.208 11.663 3.549 -0.2488 0.0107 -0.2321 35738TIP3 H272320 3.279 11.674 3.682 0.0576 0.5994 -0.4405 35739TIP3 OH272321 3.719 10.036 9.422 0.2304 0.0210 0.2983 35739TIP3 H172322 3.702 10.049 9.515 -0.1351 -0.1360 0.2560 35739TIP3 H272323 3.756 10.119 9.392 0.3687 0.0642 0.5861 35740TIP3 OH272324 7.191 10.332 12.382 0.5424 0.2315 0.1122 35740TIP3 H172325 7.144 10.411 12.356 1.3931 0.3207 -1.2460 35740TIP3 H272326 7.129 10.260 12.365 0.7399 0.3785 -1.3139 35741TIP3 OH272327 3.909 9.329 12.662 0.1376 0.2415 -0.0333 35741TIP3 H172328 3.951 9.243 12.659 0.9866 0.6598 -0.2718 35741TIP3 H272329 3.977 9.389 12.690 -0.4653 0.8377 0.1867 35742TIP3 OH272330 0.878 6.312 1.122 0.4513 -0.5592 0.0783 35742TIP3 H172331 0.802 6.306 1.064 0.8423 0.4634 -0.5590 35742TIP3 H272332 0.938 6.244 1.090 1.0458 0.5693 -1.3380 35743TIP3 OH272333 5.626 9.940 5.739 0.1873 -0.4800 -0.0534 35743TIP3 H172334 5.710 9.975 5.766 0.3692 -0.7337 -0.2779 35743TIP3 H272335 5.562 9.981 5.797 0.3149 0.7396 -0.7562 35744TIP3 OH272336 11.611 6.000 13.518 -0.0580 -0.2360 0.1108 35744TIP3 H172337 11.563 5.926 13.556 -1.6055 -0.2086 -1.5955 35744TIP3 H272338 11.545 6.047 13.468 1.8303 -0.6001 -2.9998 35745TIP3 OH272339 5.420 4.599 10.456 -0.2292 -0.0021 -0.3272 35745TIP3 H172340 5.375 4.545 10.391 -1.4555 0.2020 0.3375 35745TIP3 H272341 5.380 4.574 10.540 0.2696 0.8366 0.1708 35746TIP3 OH272342 10.135 1.051 4.346 -0.3295 0.1364 -0.8647 35746TIP3 H172343 10.070 1.113 4.315 -0.3348 1.8746 2.1748 35746TIP3 H272344 10.217 1.081 4.307 -0.6997 0.5800 -1.3199 35747TIP3 OH272345 3.757 8.852 1.580 1.0050 0.5876 -0.4422 35747TIP3 H172346 3.678 8.862 1.528 0.5484 0.1559 0.1608 35747TIP3 H272347 3.804 8.935 1.568 0.7502 0.6236 -1.2555 35748TIP3 OH272348 3.424 1.834 11.552 0.0549 -0.3393 -0.2293 35748TIP3 H172349 3.413 1.765 11.618 -0.0057 0.0467 0.1675 35748TIP3 H272350 3.496 1.803 11.497 2.1837 0.7214 1.8167 35749TIP3 OH272351 6.964 11.650 11.104 0.5582 -0.1866 0.4793 35749TIP3 H172352 6.935 11.583 11.043 -0.8913 0.1759 0.7258 35749TIP3 H272353 6.929 11.732 11.068 -1.5266 -0.1141 2.4491 35750TIP3 OH272354 2.699 10.859 9.756 0.0185 0.5122 -0.5298 35750TIP3 H172355 2.721 10.952 9.763 0.0470 0.4608 0.1558 35750TIP3 H272356 2.607 10.859 9.730 0.0328 0.7300 -0.5873 35751TIP3 OH272357 3.920 8.369 9.788 0.2971 -0.1513 -0.6204 35751TIP3 H172358 3.991 8.421 9.825 0.4033 0.2650 -1.3839 35751TIP3 H272359 3.961 8.321 9.716 0.3092 -1.6609 0.3341 35752TIP3 OH272360 4.586 4.954 0.997 -0.2026 -0.3647 -0.9412 35752TIP3 H172361 4.522 5.013 0.958 0.4398 -0.5512 -2.3230 35752TIP3 H272362 4.669 4.976 0.955 0.6959 -0.0907 0.8438 35753TIP3 OH272363 6.481 11.048 2.133 0.3392 -0.1178 0.0043 35753TIP3 H172364 6.567 11.020 2.100 0.4921 -1.1249 1.1936 35753TIP3 H272365 6.474 11.140 2.108 1.9667 0.1037 0.2916 35754TIP3 OH272366 7.476 3.527 1.623 0.5099 -0.1050 -0.0536 35754TIP3 H172367 7.464 3.450 1.567 1.1286 -1.1305 1.1846 35754TIP3 H272368 7.569 3.546 1.619 0.6832 -0.6461 1.2100 35755TIP3 OH272369 5.586 4.667 0.318 0.6362 0.2620 0.2521 35755TIP3 H172370 5.629 4.675 0.233 -0.0455 0.4916 -0.0760 35755TIP3 H272371 5.507 4.616 0.300 0.2499 0.7052 0.6552 35756TIP3 OH272372 6.703 6.733 10.613 -0.2673 -0.0880 0.2428 35756TIP3 H172373 6.635 6.667 10.600 -0.8229 -0.0853 2.6500 35756TIP3 H272374 6.745 6.709 10.695 0.2545 1.9216 0.6194 35757TIP3 OH272375 9.115 11.497 3.594 0.2974 -0.2602 0.1851 35757TIP3 H172376 9.171 11.558 3.641 1.8191 -2.8473 1.9973 35757TIP3 H272377 9.032 11.500 3.641 1.2142 -1.4445 1.9677 35758TIP3 OH272378 9.088 10.121 12.016 -0.5768 -0.3404 0.8272 35758TIP3 H172379 9.169 10.092 11.975 -0.8435 -0.3335 0.2935 35758TIP3 H272380 9.096 10.092 12.107 0.1279 -0.1236 0.8403 35759TIP3 OH272381 11.857 7.435 0.763 -0.4201 -0.4464 0.4353 35759TIP3 H172382 11.913 7.368 0.803 -0.7838 -0.9973 0.0487 35759TIP3 H272383 11.848 7.407 0.672 -0.3382 0.2975 0.1915 35760TIP3 OH272384 2.833 2.685 13.798 0.0884 -0.2810 -0.0930 35760TIP3 H172385 2.774 2.738 13.852 -1.9991 0.3630 -2.7957 35760TIP3 H272386 2.890 2.641 13.862 -2.4189 0.0855 2.6530 35761TIP3 OH272387 8.915 9.889 4.217 0.2820 -0.2881 -0.0417 35761TIP3 H172388 8.890 9.802 4.247 -1.8901 0.1511 -0.3902 35761TIP3 H272389 8.903 9.945 4.294 1.3650 -0.2143 0.0927 35762TIP3 OH272390 11.842 0.275 3.580 -0.3004 0.1249 -0.4481 35762TIP3 H172391 11.929 0.271 3.618 0.8153 0.9196 -2.7121 35762TIP3 H272392 11.823 0.369 3.571 -1.2253 -0.0354 -0.3277 35763TIP3 OH272393 8.136 3.650 12.968 -0.2357 0.6011 -0.1680 35763TIP3 H172394 8.219 3.641 12.921 0.3311 1.0712 0.7077 35763TIP3 H272395 8.092 3.723 12.925 -0.6533 -0.2690 -1.2628 35764TIP3 OH272396 2.517 2.605 10.408 -0.2271 0.1960 0.4123 35764TIP3 H172397 2.502 2.533 10.346 -0.1629 0.5045 0.0357 35764TIP3 H272398 2.579 2.662 10.363 0.1899 0.1804 0.9596 35765TIP3 OH272399 0.528 6.837 1.998 -0.4064 0.2138 0.7115 35765TIP3 H172400 0.507 6.788 1.919 1.4211 0.1023 0.2564 35765TIP3 H272401 0.445 6.876 2.025 -1.0532 0.3331 -1.3043 35766TIP3 OH272402 1.361 2.304 11.920 -0.1835 -0.0564 0.2140 35766TIP3 H172403 1.330 2.255 11.843 -1.1207 0.4953 0.2286 35766TIP3 H272404 1.282 2.342 11.958 0.5139 1.4137 0.2539 35767TIP3 OH272405 2.468 6.740 13.660 -0.0506 -0.3602 0.3436 35767TIP3 H172406 2.493 6.670 13.720 -0.6049 -1.1095 -0.2864 35767TIP3 H272407 2.552 6.776 13.629 0.3115 -2.3655 -1.1831 35768TIP3 OH272408 10.549 4.323 1.753 -0.8076 -0.1853 -0.0209 35768TIP3 H172409 10.556 4.378 1.675 0.2238 -0.6586 -0.2843 35768TIP3 H272410 10.541 4.384 1.826 2.5668 0.4781 -0.0553 35769TIP3 OH272411 2.072 8.402 9.075 0.3365 -0.3548 0.0672 35769TIP3 H172412 2.125 8.476 9.047 0.5984 -0.5939 -0.0741 35769TIP3 H272413 2.025 8.434 9.152 1.4914 -0.4608 0.8459 35770TIP3 OH272414 4.521 0.510 11.361 0.1980 -0.0273 -0.4716 35770TIP3 H172415 4.450 0.446 11.354 -0.2929 0.6402 -2.2140 35770TIP3 H272416 4.481 0.587 11.399 0.3914 -0.2039 0.0904 35771TIP3 OH272417 1.850 0.673 14.022 0.0617 0.0279 -0.2890 35771TIP3 H172418 1.769 0.705 14.062 0.4771 1.6916 -0.7422 35771TIP3 H272419 1.920 0.712 14.073 0.5901 -0.3923 -0.6777 35772TIP3 OH272420 9.607 9.341 9.907 -0.2149 -0.1702 -0.4882 35772TIP3 H172421 9.568 9.255 9.927 -1.6249 0.5029 -0.1963 35772TIP3 H272422 9.550 9.404 9.952 0.3173 0.9766 -1.3653 35773TIP3 OH272423 8.378 3.159 0.674 0.0626 -0.0852 -0.5074 35773TIP3 H172424 8.371 3.176 0.580 0.8327 -0.7449 -0.6977 35773TIP3 H272425 8.472 3.166 0.692 -0.1951 1.2688 0.4725 35774TIP3 OH272426 6.775 1.832 13.365 0.1965 -0.1297 0.1350 35774TIP3 H172427 6.753 1.766 13.299 0.9085 1.0527 -1.3480 35774TIP3 H272428 6.716 1.905 13.346 0.6552 0.3655 0.5897 35775TIP3 OH272429 1.734 10.456 1.734 -0.9110 -0.0777 0.6712 35775TIP3 H172430 1.721 10.503 1.816 -0.6932 -1.6206 1.6334 35775TIP3 H272431 1.792 10.383 1.757 0.2769 0.2195 -1.1459 35776TIP3 OH272432 0.314 7.401 10.549 -0.1346 0.1596 0.2407 35776TIP3 H172433 0.299 7.309 10.570 2.2086 -0.8511 -1.9968 35776TIP3 H272434 0.288 7.409 10.457 0.7279 1.4563 0.0933 35777TIP3 OH272435 2.643 5.315 10.732 -0.2554 -0.4682 0.7606 35777TIP3 H172436 2.604 5.248 10.676 1.6684 -0.3574 -0.8378 35777TIP3 H272437 2.660 5.389 10.672 1.2671 -0.0812 1.6015 35778TIP3 OH272438 1.840 8.814 3.698 -0.2082 1.1317 0.0301 35778TIP3 H172439 1.836 8.833 3.792 3.3365 0.5385 0.4402 35778TIP3 H272440 1.884 8.890 3.660 1.1459 0.0812 -0.5980 35779TIP3 OH272441 0.716 0.172 10.635 0.1756 -0.4469 -0.0676 35779TIP3 H172442 0.650 0.103 10.638 -0.0441 -0.2224 0.2467 35779TIP3 H272443 0.780 0.140 10.571 -0.9815 0.0105 -1.5319 35780TIP3 OH272444 1.113 8.780 3.687 -0.0055 0.2407 0.1407 35780TIP3 H172445 1.122 8.874 3.673 -0.3392 0.5620 1.7993 35780TIP3 H272446 1.040 8.772 3.749 0.7679 -1.0206 0.9424 35781TIP3 OH272447 4.540 2.409 13.398 0.7567 -0.2209 0.5097 35781TIP3 H172448 4.508 2.425 13.309 1.6966 -0.3043 0.1388 35781TIP3 H272449 4.604 2.478 13.413 0.8454 -0.4049 0.9907 35782TIP3 OH272450 2.227 9.995 1.918 0.2214 -0.2493 -0.2895 35782TIP3 H172451 2.250 10.006 1.826 -0.7819 1.2470 -0.3880 35782TIP3 H272452 2.174 10.071 1.939 2.5008 0.8225 2.2344 35783TIP3 OH272453 11.546 3.796 0.716 -0.0306 -0.0453 -0.1026 35783TIP3 H172454 11.620 3.735 0.710 -0.3930 -0.4259 -0.8853 35783TIP3 H272455 11.479 3.747 0.762 0.2856 0.3900 0.8327 35784TIP3 OH272456 10.144 10.284 10.857 -0.1656 -0.5992 0.1422 35784TIP3 H172457 10.143 10.217 10.788 0.9430 -0.8645 0.3551 35784TIP3 H272458 10.135 10.367 10.811 4.4200 -0.3769 -0.9222 35785TIP3 OH272459 11.092 8.589 14.211 -0.2173 0.0060 0.4967 35785TIP3 H172460 11.185 8.572 14.230 0.4095 0.7900 -1.5971 35785TIP3 H272461 11.056 8.502 14.193 0.4410 -0.1860 0.0501 35786TIP3 OH272462 7.765 9.811 3.969 0.1848 -0.0403 0.7560 35786TIP3 H172463 7.810 9.820 3.885 1.0881 0.5175 1.2708 35786TIP3 H272464 7.756 9.717 3.982 -0.1432 -0.1232 -0.0578 35787TIP3 OH272465 10.778 5.308 13.417 0.5119 0.1710 -0.2590 35787TIP3 H172466 10.830 5.231 13.396 0.3453 0.4685 -1.9660 35787TIP3 H272467 10.842 5.373 13.447 0.5460 -0.8720 2.0797 35788TIP3 OH272468 1.086 4.425 10.583 -0.1150 -0.0274 -0.1462 35788TIP3 H172469 1.044 4.509 10.596 0.4168 0.1219 0.6529 35788TIP3 H272470 1.023 4.361 10.615 -1.3248 -0.1073 -2.4880 35789TIP3 OH272471 3.782 2.372 2.743 -0.2378 -0.7619 -1.1769 35789TIP3 H172472 3.849 2.351 2.678 -0.0077 1.7190 -1.8516 35789TIP3 H272473 3.741 2.452 2.710 -0.4696 0.3224 1.4821 35790TIP3 OH272474 5.475 9.355 12.981 0.2137 0.4616 0.5676 35790TIP3 H172475 5.448 9.281 12.928 -1.1388 1.0337 0.4158 35790TIP3 H272476 5.529 9.409 12.923 0.1521 0.2311 0.2981 35791TIP3 OH272477 9.561 5.867 10.291 -0.1638 0.3953 0.3831 35791TIP3 H172478 9.565 5.871 10.386 0.4426 0.9186 0.3423 35791TIP3 H272479 9.649 5.844 10.263 0.0508 1.6927 -0.1061 35792TIP3 OH272480 1.952 11.662 10.434 0.3407 -0.0545 -1.0964 35792TIP3 H172481 1.905 11.621 10.506 0.8227 -0.4925 -1.0296 35792TIP3 H272482 1.974 11.750 10.466 0.4492 -0.2061 -0.7581 35793TIP3 OH272483 8.108 2.574 12.610 -0.1713 -0.2023 -0.4022 35793TIP3 H172484 8.038 2.615 12.560 2.1357 1.9049 -2.1576 35793TIP3 H272485 8.131 2.639 12.677 1.9091 0.4856 -1.6724 35794TIP3 OH272486 6.795 5.484 14.137 -0.0321 -0.1564 0.0716 35794TIP3 H172487 6.775 5.575 14.113 2.7548 0.7394 0.7806 35794TIP3 H272488 6.818 5.488 14.230 -0.9247 -1.8257 0.4069 35795TIP3 OH272489 5.415 4.357 11.056 0.2588 0.3414 -0.1327 35795TIP3 H172490 5.334 4.408 11.059 0.1402 0.3978 -2.6203 35795TIP3 H272491 5.427 4.326 11.146 -3.2773 -0.8464 0.0897 35796TIP3 OH272492 3.284 9.843 13.178 0.2845 -0.7662 -0.8648 35796TIP3 H172493 3.239 9.870 13.098 -1.1646 -2.6010 -0.7219 35796TIP3 H272494 3.228 9.776 13.216 0.9941 -0.0206 1.6545 35797TIP3 OH272495 2.717 0.992 3.905 0.1088 0.2465 0.2498 35797TIP3 H172496 2.662 0.920 3.875 0.3713 -0.1921 0.8335 35797TIP3 H272497 2.801 0.979 3.860 0.1597 0.1896 0.3634 35798TIP3 OH272498 1.704 11.104 0.818 -0.2283 0.5734 -0.4980 35798TIP3 H172499 1.609 11.115 0.818 -0.6556 -2.2807 -2.4542 35798TIP3 H272500 1.731 11.134 0.905 -3.2166 -0.7798 1.0396 35799TIP3 OH272501 4.380 8.376 12.017 0.0835 -0.4525 -0.5967 35799TIP3 H172502 4.305 8.325 12.048 0.4205 -0.8646 -0.4546 35799TIP3 H272503 4.348 8.420 11.938 -0.7482 0.5259 0.2588 35800TIP3 OH272504 3.511 8.501 1.155 -0.2068 -0.3098 0.3984 35800TIP3 H172505 3.451 8.434 1.122 0.6674 -1.3423 0.8445 35800TIP3 H272506 3.552 8.460 1.232 0.5731 0.6231 0.4932 35801TIP3 OH272507 1.035 10.453 9.420 -0.4314 -0.0657 0.8669 35801TIP3 H172508 1.100 10.383 9.425 -0.8748 -0.6217 -0.6489 35801TIP3 H272509 1.055 10.499 9.339 -1.2822 0.4033 0.9077 35802TIP3 OH272510 10.794 10.783 4.877 0.1645 -0.1376 -0.1051 35802TIP3 H172511 10.707 10.743 4.878 -0.1788 0.4702 -2.1926 35802TIP3 H272512 10.788 10.855 4.940 -0.8843 -0.0378 -0.3002 35803TIP3 OH272513 1.539 10.761 0.272 0.0880 0.0267 -0.3828 35803TIP3 H172514 1.570 10.802 0.353 -0.3110 -0.4680 0.0285 35803TIP3 H272515 1.444 10.754 0.283 0.1366 -0.9267 -0.4778 35804TIP3 OH272516 0.874 1.188 4.628 -0.6732 0.2035 -0.2230 35804TIP3 H172517 0.800 1.248 4.631 -1.2431 -0.4742 2.7992 35804TIP3 H272518 0.882 1.154 4.718 1.7998 -1.5872 -0.9785 35805TIP3 OH272519 5.131 2.274 5.109 0.1275 -0.9112 0.1885 35805TIP3 H172520 5.181 2.257 5.189 0.7597 -1.3059 -0.2848 35805TIP3 H272521 5.189 2.248 5.038 0.8106 2.3656 -0.6079 35806TIP3 OH272522 9.335 11.889 3.339 -0.1029 0.0851 -0.0883 35806TIP3 H172523 9.268 11.834 3.380 0.1899 0.1585 0.4909 35806TIP3 H272524 9.286 11.963 3.302 -0.4852 -0.4744 -0.7444 35807TIP3 OH272525 6.778 9.237 13.379 -0.0401 -0.1433 -0.3448 35807TIP3 H172526 6.714 9.307 13.369 -1.6059 -0.9045 2.9491 35807TIP3 H272527 6.860 9.281 13.402 -0.5784 0.7001 -0.0171 35808TIP3 OH272528 10.345 6.346 9.873 -0.4455 0.1536 -0.2745 35808TIP3 H172529 10.423 6.396 9.896 0.3458 -1.6494 1.2520 35808TIP3 H272530 10.376 6.277 9.815 -1.5046 1.2657 -2.2827 35809TIP3 OH272531 2.990 1.116 2.483 -0.3203 -0.1533 0.1379 35809TIP3 H172532 2.974 1.032 2.440 -0.3253 0.1745 -0.5088 35809TIP3 H272533 3.000 1.094 2.576 -1.0646 -0.7728 0.0753 35810TIP3 OH272534 1.810 1.547 9.566 -0.0538 0.4835 -0.2403 35810TIP3 H172535 1.901 1.575 9.577 0.1724 -0.5484 0.8513 35810TIP3 H272536 1.803 1.520 9.474 1.2445 -0.9725 0.0395 35811TIP3 OH272537 5.423 10.720 11.373 0.3506 0.2480 0.5601 35811TIP3 H172538 5.373 10.666 11.433 -0.3602 0.4355 0.1482 35811TIP3 H272539 5.457 10.792 11.426 -1.9599 1.5452 0.4020 35812TIP3 OH272540 3.209 4.019 12.025 -0.2701 0.0967 -0.2289 35812TIP3 H172541 3.268 3.944 12.027 -1.1514 -0.6779 -1.8410 35812TIP3 H272542 3.261 4.091 12.059 0.6419 -1.1885 1.2478 35813TIP3 OH272543 5.577 6.971 3.929 0.2192 -0.1316 -0.1614 35813TIP3 H172544 5.522 6.910 3.977 2.1535 -1.4842 0.4747 35813TIP3 H272545 5.608 6.921 3.853 -1.4696 1.4507 -2.0201 35814TIP3 OH272546 4.747 0.151 0.127 0.0993 0.0571 0.0585 35814TIP3 H172547 4.746 0.095 0.050 0.9942 0.1816 -0.0521 35814TIP3 H272548 4.668 0.127 0.175 -1.7276 1.5809 -2.0221 35815TIP3 OH272549 6.862 5.482 13.814 0.1743 -0.0762 0.2648 35815TIP3 H172550 6.802 5.526 13.874 -0.2181 -1.5698 1.0278 35815TIP3 H272551 6.945 5.478 13.862 0.9423 2.0059 -0.7981 35816TIP3 OH272552 11.596 9.782 10.020 -0.1119 0.7015 0.0635 35816TIP3 H172553 11.550 9.865 10.024 -0.6631 0.4434 -0.6833 35816TIP3 H272554 11.531 9.720 9.988 -0.4953 -0.6091 3.0958 35817TIP3 OH272555 7.897 2.736 4.201 0.1163 -0.7652 -0.3793 35817TIP3 H172556 7.864 2.734 4.291 2.7634 0.9293 0.7707 35817TIP3 H272557 7.892 2.828 4.176 0.8319 -0.9848 -1.3626 35818TIP3 OH272558 2.448 1.226 0.303 0.4685 0.1625 0.3979 35818TIP3 H172559 2.381 1.166 0.335 1.0229 0.1901 1.6317 35818TIP3 H272560 2.448 1.212 0.208 0.5585 -1.7533 0.6396 35819TIP3 OH272561 0.895 11.951 3.104 0.3929 -0.3826 0.1338 35819TIP3 H172562 0.861 11.973 3.016 1.2153 0.0622 -0.0846 35819TIP3 H272563 0.821 11.909 3.148 0.2390 -1.4364 -1.0775 35820TIP3 OH272564 10.840 6.243 9.960 0.0921 -0.0715 0.0910 35820TIP3 H172565 10.762 6.212 9.914 -1.5971 0.5455 2.3751 35820TIP3 H272566 10.908 6.246 9.892 -1.9412 -0.2471 -2.0910 35821TIP3 OH272567 2.426 1.342 3.269 -0.1969 0.1705 -0.3468 35821TIP3 H172568 2.375 1.397 3.210 0.4130 0.3908 -0.6651 35821TIP3 H272569 2.483 1.291 3.212 0.8164 0.8069 0.0722 35822TIP3 OH272570 4.549 4.645 13.810 -0.1423 -0.0050 -0.2516 35822TIP3 H172571 4.511 4.668 13.895 -2.2600 -0.7609 -0.9385 35822TIP3 H272572 4.490 4.684 13.746 0.3901 -0.9942 -1.3832 35823TIP3 OH272573 0.253 4.090 9.596 0.0376 -0.4089 -0.2805 35823TIP3 H172574 0.202 4.147 9.655 0.6867 1.3348 -1.3442 35823TIP3 H272575 0.215 4.003 9.610 0.0936 -0.0806 2.6328 35824TIP3 OH272576 10.299 0.287 4.452 -0.3941 0.1561 0.3703 35824TIP3 H172577 10.289 0.315 4.543 -0.1669 -1.3719 0.8962 35824TIP3 H272578 10.211 0.292 4.415 -0.8715 -1.0231 1.2531 35825TIP3 OH272579 7.767 3.816 0.858 0.3327 0.4803 0.2510 35825TIP3 H172580 7.841 3.862 0.899 0.3919 0.5298 0.0919 35825TIP3 H272581 7.702 3.885 0.843 -0.7183 0.0845 2.4874 35826TIP3 OH272582 11.406 7.005 2.284 -0.1596 0.1843 -0.3158 35826TIP3 H172583 11.494 7.008 2.323 0.1712 0.1811 -1.0351 35826TIP3 H272584 11.370 6.922 2.314 -0.1308 0.4427 0.4375 35827TIP3 OH272585 4.016 2.511 10.433 -0.1845 -0.1395 -0.4405 35827TIP3 H172586 3.935 2.497 10.483 0.4529 -0.8243 0.4380 35827TIP3 H272587 4.051 2.423 10.420 0.9284 0.2053 0.0683 35828TIP3 OH272588 7.987 10.996 1.598 -0.1600 -0.1622 -0.8040 35828TIP3 H172589 8.062 11.046 1.630 0.1911 -1.1748 -0.0046 35828TIP3 H272590 7.981 11.020 1.505 0.0243 1.2955 -0.4650 35829TIP3 OH272591 1.427 1.599 2.709 0.4229 0.2101 0.3570 35829TIP3 H172592 1.357 1.534 2.699 0.1690 0.1770 2.0574 35829TIP3 H272593 1.394 1.659 2.776 1.9354 0.2987 1.0681 35830TIP3 OH272594 11.186 5.915 3.667 0.5710 1.1271 -0.3993 35830TIP3 H172595 11.167 5.927 3.574 1.2434 1.4835 -0.4952 35830TIP3 H272596 11.281 5.908 3.672 0.5677 1.4689 0.3001 35831TIP3 OH272597 7.348 3.414 3.256 -0.1433 -0.5987 0.3871 35831TIP3 H172598 7.292 3.463 3.317 0.1961 -0.0800 0.2888 35831TIP3 H272599 7.296 3.337 3.233 -1.3372 0.4712 -0.6294 35832TIP3 OH272600 4.448 8.598 4.391 -0.3342 -0.2077 -0.4911 35832TIP3 H172601 4.365 8.624 4.351 0.4882 -0.5798 -2.5507 35832TIP3 H272602 4.447 8.503 4.390 -0.4038 -0.2264 0.6382 35833TIP3 OH272603 2.797 1.481 0.263 -0.2795 0.5678 0.1744 35833TIP3 H172604 2.789 1.549 0.329 3.2784 1.9264 -0.5520 35833TIP3 H272605 2.891 1.467 0.255 -0.7756 -3.7003 -0.5666 35834TIP3 OH272606 0.983 11.866 12.627 -0.2058 0.6494 -0.3946 35834TIP3 H172607 0.907 11.923 12.640 0.8788 1.8453 1.0575 35834TIP3 H272608 0.945 11.781 12.606 -2.1630 0.4208 3.1171 35835TIP3 OH272609 4.284 0.290 12.871 -0.5138 -0.2802 0.1321 35835TIP3 H172610 4.370 0.248 12.881 -0.6079 -0.6037 -0.4102 35835TIP3 H272611 4.303 0.384 12.877 0.2015 -0.2173 -2.1239 35836TIP3 OH272612 11.843 7.348 1.370 0.1043 -0.1945 -0.2093 35836TIP3 H172613 11.812 7.373 1.457 -0.4899 -1.3785 -0.0741 35836TIP3 H272614 11.769 7.368 1.311 -0.1886 -1.1443 -0.1706 35837TIP3 OH272615 1.965 1.551 10.152 -0.0856 -0.5653 -0.2311 35837TIP3 H172616 1.883 1.568 10.105 -0.4379 1.6829 1.0405 35837TIP3 H272617 1.939 1.494 10.224 -0.4081 -0.4577 -0.2591 35838TIP3 OH272618 8.385 8.023 0.191 0.3840 0.7790 0.1471 35838TIP3 H172619 8.316 8.054 0.250 1.4630 0.5308 1.6204 35838TIP3 H272620 8.382 7.927 0.199 1.0622 0.7769 0.4538 35839TIP3 OH272621 5.216 8.598 4.024 -0.1398 0.5409 0.0370 35839TIP3 H172622 5.235 8.674 3.969 0.2657 -0.4046 -1.1653 35839TIP3 H272623 5.238 8.522 3.969 -1.6500 -0.4828 0.7659 35840TIP3 OH272624 6.026 7.273 9.499 0.6127 0.0915 -0.1118 35840TIP3 H172625 6.106 7.260 9.448 1.0908 -0.0886 0.6638 35840TIP3 H272626 6.056 7.271 9.590 -0.5084 -1.5595 0.2437 35841TIP3 OH272627 11.479 0.927 9.643 -0.2400 -0.2236 -0.1088 35841TIP3 H172628 11.503 0.837 9.663 -1.5858 -0.5448 0.2162 35841TIP3 H272629 11.405 0.919 9.583 0.1657 0.6816 -0.7454 35842TIP3 OH272630 1.249 0.486 1.933 -0.2681 0.0528 -0.0175 35842TIP3 H172631 1.209 0.498 2.019 1.3448 1.0199 0.6396 35842TIP3 H272632 1.333 0.444 1.951 0.0024 0.0738 -1.1371 35843TIP3 OH272633 0.693 10.093 12.368 0.4090 0.2979 0.5023 35843TIP3 H172634 0.701 10.000 12.349 -0.4743 0.3569 -0.2795 35843TIP3 H272635 0.651 10.098 12.454 -2.3767 -0.1100 -0.7101 35844TIP3 OH272636 2.890 4.876 2.800 -0.1949 0.3843 0.1244 35844TIP3 H172637 2.824 4.945 2.806 -1.4589 -0.7498 -0.2311 35844TIP3 H272638 2.854 4.814 2.737 1.0696 -0.4434 0.1745 35845TIP3 OH272639 4.899 10.691 3.935 -0.2189 -0.5195 -0.0778 35845TIP3 H172640 4.968 10.630 3.908 -1.3052 -1.2200 -1.4019 35845TIP3 H272641 4.922 10.774 3.893 -0.5773 -0.9522 -1.1406 35846TIP3 OH272642 8.377 0.364 2.540 -0.8916 -0.8129 0.4544 35846TIP3 H172643 8.322 0.286 2.545 -0.4198 -1.1742 0.0910 35846TIP3 H272644 8.411 0.374 2.629 1.1111 -2.5526 -0.0329 35847TIP3 OH272645 5.221 7.063 13.220 -0.1805 -0.1647 0.5527 35847TIP3 H172646 5.293 7.126 13.214 -1.2526 1.3096 1.9716 35847TIP3 H272647 5.252 6.986 13.172 1.7145 0.9560 -0.1543 35848TIP3 OH272648 3.198 9.619 11.581 -0.0679 -0.2355 -0.2438 35848TIP3 H172649 3.286 9.657 11.581 0.2786 -1.0325 0.3554 35848TIP3 H272650 3.212 9.525 11.588 -0.9115 -0.5247 -1.8874 35849TIP3 OH272651 9.530 8.462 0.041 0.0376 0.1180 -0.1751 35849TIP3 H172652 9.555 8.456 14.182 1.1066 1.1652 0.0087 35849TIP3 H272653 9.600 8.515 0.080 0.3248 -1.4337 1.5180 35850TIP3 OH272654 4.951 7.137 3.718 -0.7486 0.4573 0.4607 35850TIP3 H172655 5.000 7.203 3.767 -0.5904 -1.6818 3.5255 35850TIP3 H272656 4.879 7.185 3.677 0.0634 2.6939 1.5138 35851TIP3 OH272657 11.953 2.303 0.035 0.2279 0.0865 -0.5329 35851TIP3 H172658 11.982 2.355 0.110 0.0130 0.6783 -0.8481 35851TIP3 H272659 12.022 2.238 0.021 1.2236 1.2191 -1.0301 35852TIP3 OH272660 9.585 2.911 12.858 0.6079 -0.0816 -0.3837 35852TIP3 H172661 9.492 2.907 12.835 -0.1470 0.7368 2.1490 35852TIP3 H272662 9.606 3.004 12.862 1.2109 -0.2236 0.1436 35853TIP3 OH272663 0.584 3.600 9.179 0.0478 -0.8165 0.0130 35853TIP3 H172664 0.576 3.678 9.233 0.6522 -0.6544 -0.1232 35853TIP3 H272665 0.502 3.553 9.192 0.2214 -0.8297 1.1493 35854TIP3 OH272666 10.968 1.469 11.179 0.4109 -0.0551 -0.2535 35854TIP3 H172667 10.977 1.534 11.110 -2.5931 0.4214 -0.3016 35854TIP3 H272668 11.016 1.393 11.147 2.8488 1.5927 -0.7961 35855TIP3 OH272669 10.100 5.894 2.169 -0.4034 -0.2029 0.1865 35855TIP3 H172670 10.013 5.922 2.199 -0.4388 -0.7452 0.5942 35855TIP3 H272671 10.151 5.883 2.249 -0.2633 -0.8625 0.0163 35856TIP3 OH272672 0.082 8.084 9.723 0.1826 -0.0489 0.0380 35856TIP3 H172673 0.085 8.036 9.806 -0.5463 0.0105 0.1056 35856TIP3 H272674 0.019 8.036 9.669 2.3978 -1.4806 -1.4069 35857TIP3 OH272675 5.837 8.469 12.810 0.8271 -0.6585 -0.2270 35857TIP3 H172676 5.863 8.422 12.889 0.2373 1.9937 1.6941 35857TIP3 H272677 5.910 8.529 12.792 -0.0328 0.4320 -0.2119 35858TIP3 OH272678 9.598 7.267 3.415 0.9802 0.9783 -0.0600 35858TIP3 H172679 9.635 7.322 3.347 1.2047 -0.6279 -1.3034 35858TIP3 H272680 9.503 7.271 3.400 1.0699 -0.0522 -1.0788 35859TIP3 OH272681 5.731 2.839 2.521 -0.3933 0.5115 0.1184 35859TIP3 H172682 5.710 2.789 2.600 3.4780 1.2070 1.7986 35859TIP3 H272683 5.793 2.784 2.473 -1.4072 0.8229 -1.6345 35860TIP3 OH272684 1.541 10.915 10.896 0.5855 0.3197 -0.6949 35860TIP3 H172685 1.606 10.929 10.827 -0.5473 1.3528 -1.5870 35860TIP3 H272686 1.540 10.997 10.946 -2.0207 1.4732 -2.4477 35861TIP3 OH272687 9.654 2.607 5.714 0.7083 0.2937 0.4958 35861TIP3 H172688 9.684 2.681 5.766 1.2074 0.8008 -0.4786 35861TIP3 H272689 9.616 2.647 5.635 0.7368 -0.4701 0.0826 35862TIP3 OH272690 5.632 11.272 0.457 0.1300 0.2722 -0.2027 35862TIP3 H172691 5.571 11.265 0.384 -0.7951 -2.4332 0.7190 35862TIP3 H272692 5.633 11.365 0.478 -1.1358 0.8359 -2.3371 35863TIP3 OH272693 9.465 2.785 11.084 -0.0012 0.1710 0.2324 35863TIP3 H172694 9.413 2.705 11.093 0.2671 0.0644 0.8242 35863TIP3 H272695 9.402 2.856 11.101 0.0132 0.0451 0.8344 35864TIP3 OH272696 4.399 8.463 2.884 0.4237 -0.7923 -0.5675 35864TIP3 H172697 4.446 8.527 2.830 0.2731 -0.0223 0.2071 35864TIP3 H272698 4.330 8.430 2.826 -0.9934 1.4793 -0.2689 35865TIP3 OH272699 10.372 7.758 4.380 -0.4435 0.6795 0.5322 35865TIP3 H172700 10.420 7.837 4.355 -0.1347 0.4237 0.2942 35865TIP3 H272701 10.323 7.782 4.458 1.6246 0.3877 1.9938 35866TIP3 OH272702 4.528 7.573 1.579 -0.8472 -0.2117 1.0061 35866TIP3 H172703 4.574 7.543 1.658 0.3589 -1.3709 -0.0849 35866TIP3 H272704 4.519 7.494 1.526 -0.7380 0.7300 -0.4541 35867TIP3 OH272705 4.502 5.398 1.108 0.3521 -0.0567 -0.5525 35867TIP3 H172706 4.483 5.391 1.202 -0.0800 -2.3078 -0.7414 35867TIP3 H272707 4.593 5.373 1.100 -0.1235 -1.8107 -0.8817 35868TIP3 OH272708 4.999 4.635 9.754 0.1932 0.1947 0.1039 35868TIP3 H172709 5.010 4.542 9.732 -2.4157 -0.3290 0.6207 35868TIP3 H272710 5.052 4.647 9.832 0.6941 -0.8156 -0.0527 35869TIP3 OH272711 7.831 2.603 11.748 -0.0556 -0.3966 0.5559 35869TIP3 H172712 7.817 2.613 11.842 -0.8682 -1.6173 0.5990 35869TIP3 H272713 7.912 2.552 11.741 -0.3608 -0.9026 0.6327 35870TIP3 OH272714 1.318 1.218 13.012 -0.4831 0.2937 -0.0900 35870TIP3 H172715 1.342 1.126 13.005 -0.5148 0.3574 -1.2398 35870TIP3 H272716 1.244 1.228 12.952 -0.3266 1.1180 -0.1508 35871TIP3 OH272717 12.257 7.252 0.983 -0.5370 -0.2165 -0.5753 35871TIP3 H172718 12.168 7.216 0.981 -0.1709 -1.1305 -1.6518 35871TIP3 H272719 0.051 7.178 1.006 -0.1563 0.6648 1.5555 35872TIP3 OH272720 4.388 5.745 9.593 0.3605 0.1959 -0.3479 35872TIP3 H172721 4.355 5.769 9.680 -2.4804 -0.7136 -1.0529 35872TIP3 H272722 4.310 5.719 9.545 2.2645 -3.1819 -1.9710 35873TIP3 OH272723 9.591 1.795 10.217 0.7524 -0.1470 -0.3971 35873TIP3 H172724 9.666 1.757 10.170 0.3836 -1.0809 -0.2655 35873TIP3 H272725 9.528 1.723 10.223 0.8891 -0.1516 1.7457 35874TIP3 OH272726 0.142 2.657 0.778 0.8776 0.4260 -0.2249 35874TIP3 H172727 0.193 2.608 0.842 -1.2872 -1.5170 0.1497 35874TIP3 H272728 0.135 2.598 0.703 0.4658 1.2598 -0.8619 35875TIP3 OH272729 4.083 1.103 2.646 0.2793 0.6209 0.1099 35875TIP3 H172730 4.032 1.090 2.566 -1.2451 -0.6354 1.2166 35875TIP3 H272731 4.170 1.071 2.625 0.3923 1.9309 -1.5532 35876TIP3 OH272732 0.938 3.316 1.447 -0.1250 -0.2042 0.0447 35876TIP3 H172733 0.962 3.229 1.416 -1.7476 -1.0692 1.0625 35876TIP3 H272734 0.967 3.318 1.538 0.4046 0.5378 -0.1326 35877TIP3 OH272735 0.976 2.839 11.508 -0.2159 -0.6756 -0.2565 35877TIP3 H172736 0.922 2.759 11.514 0.4126 -1.0900 -0.0068 35877TIP3 H272737 1.066 2.808 11.519 -0.0939 0.3350 2.3849 35878TIP3 OH272738 5.739 3.459 9.955 0.0675 -0.3477 -0.4636 35878TIP3 H172739 5.807 3.397 9.927 0.9050 0.5587 -0.4830 35878TIP3 H272740 5.784 3.543 9.961 -1.2820 0.4796 -1.4733 35879TIP3 OH272741 9.265 0.321 4.050 -0.3981 0.1261 -0.3455 35879TIP3 H172742 9.272 0.370 3.968 -0.1321 -0.2119 -0.5274 35879TIP3 H272743 9.202 0.251 4.031 -0.6653 0.3068 -0.1295 35880TIP3 OH272744 1.071 2.050 12.321 -0.1211 -0.7910 -0.1097 35880TIP3 H172745 1.088 2.006 12.238 0.2793 -0.1602 -0.3598 35880TIP3 H272746 1.033 1.981 12.377 -2.4492 -0.7253 -1.4784 35881TIP3 OH272747 10.609 3.243 4.175 0.6422 -0.2429 -0.6776 35881TIP3 H172748 10.521 3.256 4.139 1.5571 0.1689 -2.9538 35881TIP3 H272749 10.602 3.269 4.266 -1.8668 -1.3600 -0.4540 35882TIP3 OH272750 10.945 6.709 3.806 -0.2926 -0.5204 -0.2149 35882TIP3 H172751 10.983 6.754 3.882 -1.1564 -0.0906 -0.0293 35882TIP3 H272752 10.916 6.624 3.840 1.0547 -1.1182 -0.4975 35883TIP3 OH272753 1.556 6.388 12.534 0.4586 -0.1103 -0.1266 35883TIP3 H172754 1.536 6.367 12.626 -0.8958 -0.9869 -0.6015 35883TIP3 H272755 1.473 6.378 12.488 1.2246 -0.1651 -1.5483 35884TIP3 OH272756 7.321 0.130 14.041 -0.5660 -0.1497 0.1423 35884TIP3 H172757 7.226 0.144 14.049 -0.9994 -2.8394 0.9402 35884TIP3 H272758 7.336 0.047 14.086 2.3041 0.4821 0.5175 35885TIP3 OH272759 0.473 8.572 3.645 0.0465 -0.2163 0.4960 35885TIP3 H172760 0.407 8.616 3.592 1.4200 0.8327 -0.4314 35885TIP3 H272761 0.433 8.489 3.670 -1.2949 0.0223 -0.7324 35886TIP3 OH272762 5.376 6.656 10.978 -0.4691 0.9373 0.6239 35886TIP3 H172763 5.451 6.690 11.026 -0.0312 -1.0835 1.4450 35886TIP3 H272764 5.308 6.642 11.044 -0.4009 -0.3736 0.4483 35887TIP3 OH272765 6.282 7.989 3.238 -0.0627 0.0173 0.4051 35887TIP3 H172766 6.286 7.904 3.193 0.8511 0.0930 0.3413 35887TIP3 H272767 6.329 7.975 3.320 -0.8581 0.1666 0.9011 35888TIP3 OH272768 9.360 11.710 12.509 0.0156 -0.0132 -0.7456 35888TIP3 H172769 9.321 11.793 12.536 0.5575 0.3571 -1.0924 35888TIP3 H272770 9.369 11.718 12.414 -1.3064 -1.0581 -0.9990 35889TIP3 OH272771 2.323 3.115 13.840 0.1361 -0.2444 0.2589 35889TIP3 H172772 2.402 3.092 13.791 1.2251 0.3829 1.6451 35889TIP3 H272773 2.259 3.138 13.772 1.5864 0.6299 -0.8893 35890TIP3 OH272774 9.267 7.764 13.015 0.5747 0.6423 -0.3552 35890TIP3 H172775 9.228 7.796 12.934 1.8626 0.5578 -1.0194 35890TIP3 H272776 9.214 7.688 13.039 -0.5474 1.3677 -0.4538 35891TIP3 OH272777 6.543 2.876 13.917 0.0328 0.0487 -0.2994 35891TIP3 H172778 6.548 2.905 14.008 -0.7916 0.4873 -0.3843 35891TIP3 H272779 6.449 2.876 13.897 0.1369 -0.9442 -0.8593 35892TIP3 OH272780 3.238 7.005 10.577 -0.0323 -0.4578 -0.3046 35892TIP3 H172781 3.195 6.995 10.662 0.2944 2.1661 0.2457 35892TIP3 H272782 3.185 7.071 10.531 1.2043 -0.0095 -1.1278 35893TIP3 OH272783 9.889 2.405 3.694 -0.0841 0.1542 -0.1214 35893TIP3 H172784 9.798 2.419 3.667 -0.3513 0.9033 1.0959 35893TIP3 H272785 9.914 2.487 3.738 1.7363 0.6261 -1.8778 35894TIP3 OH272786 2.492 10.508 1.089 -0.2746 0.5452 0.3375 35894TIP3 H172787 2.450 10.538 1.009 0.2413 -0.9645 -0.5575 35894TIP3 H272788 2.577 10.552 1.090 1.5422 -2.4937 -2.2800 35895TIP3 OH272789 7.015 6.151 12.283 0.0102 -0.0688 -0.4625 35895TIP3 H172790 6.980 6.074 12.237 2.0096 -1.1108 -0.3749 35895TIP3 H272791 6.977 6.145 12.371 -0.7445 -0.3081 -0.7947 35896TIP3 OH272792 4.493 8.232 9.272 -0.1319 -0.7878 0.2831 35896TIP3 H172793 4.492 8.147 9.317 -0.0347 -0.0725 1.7045 35896TIP3 H272794 4.585 8.256 9.268 -0.2834 0.2058 1.8442 35897TIP3 OH272795 1.340 0.815 2.752 0.7945 0.4250 0.2765 35897TIP3 H172796 1.428 0.789 2.778 0.4847 -0.6832 0.2608 35897TIP3 H272797 1.304 0.739 2.707 -0.2687 0.7611 0.5139 35898TIP3 OH272798 2.360 2.906 0.667 -0.4198 0.6060 0.0336 35898TIP3 H172799 2.297 2.899 0.739 -0.4775 -0.3053 -0.0866 35898TIP3 H272800 2.379 2.815 0.643 -0.6006 0.8823 -1.2684 35899TIP3 OH272801 5.759 11.015 13.632 -0.0732 0.2984 0.2904 35899TIP3 H172802 5.725 11.090 13.582 0.7392 0.7851 0.4492 35899TIP3 H272803 5.851 11.011 13.608 0.0680 -0.1555 0.9104 35900TIP3 OH272804 6.554 8.982 4.359 0.3371 -0.1701 0.3703 35900TIP3 H172805 6.647 9.003 4.359 0.3888 -0.3235 1.6471 35900TIP3 H272806 6.511 9.063 4.389 0.0541 -0.1026 -0.2031 35901TIP3 OH272807 10.197 3.963 4.616 -0.2871 0.2528 -0.2737 35901TIP3 H172808 10.104 3.941 4.624 -0.2301 -1.1100 -2.5768 35901TIP3 H272809 10.242 3.882 4.638 0.3360 0.6315 -0.1404 35902TIP3 OH272810 10.312 10.733 12.219 0.0494 -0.2990 -0.2711 35902TIP3 H172811 10.295 10.664 12.283 0.8735 -1.1056 -0.8864 35902TIP3 H272812 10.231 10.740 12.168 0.2629 -1.4813 -0.8009 35903TIP3 OH272813 11.677 3.726 5.150 -0.1940 0.1275 0.9106 35903TIP3 H172814 11.711 3.788 5.214 -1.3228 -1.1274 2.7958 35903TIP3 H272815 11.725 3.645 5.166 1.1841 0.3645 -1.4556 35904TIP3 OH272816 9.630 3.332 11.892 -0.0094 -0.2454 0.3545 35904TIP3 H172817 9.706 3.368 11.939 0.0109 0.1274 0.0368 35904TIP3 H272818 9.555 3.379 11.928 -0.0305 -0.2075 0.2607 35905TIP3 OH272819 6.984 6.761 1.040 0.0837 0.5491 0.3530 35905TIP3 H172820 6.968 6.667 1.031 1.0521 0.4356 -0.3972 35905TIP3 H272821 6.900 6.802 1.021 -0.7625 -0.2143 2.2611 35906TIP3 OH272822 3.225 2.870 2.842 0.0168 0.7891 -0.5648 35906TIP3 H172823 3.257 2.835 2.925 -0.1503 2.5218 0.2659 35906TIP3 H272824 3.298 2.858 2.781 -0.0911 -1.1070 -0.3857 35907TIP3 OH272825 12.199 0.840 5.175 -0.9173 -0.6034 0.2891 35907TIP3 H172826 12.213 0.767 5.235 1.3507 -0.3203 0.1727 35907TIP3 H272827 0.013 0.897 5.188 -2.1571 1.2701 -0.3018 35908TIP3 OH272828 11.493 4.298 1.232 -0.0284 -0.1345 0.6294 35908TIP3 H172829 11.482 4.354 1.155 1.3321 0.0606 0.5440 35908TIP3 H272830 11.424 4.326 1.292 -1.4517 -0.6629 -0.7081 35909TIP3 OH272831 3.845 5.508 2.542 0.4580 -0.3006 -0.1077 35909TIP3 H172832 3.787 5.470 2.476 0.1982 1.5657 -1.0214 35909TIP3 H272833 3.926 5.527 2.494 0.5436 0.3628 0.2902 35910TIP3 OH272834 6.672 3.865 9.570 -0.0974 0.6307 -0.1576 35910TIP3 H172835 6.649 3.842 9.659 0.0937 -0.0143 -0.2674 35910TIP3 H272836 6.658 3.785 9.520 1.0822 0.5858 -0.4581 35911TIP3 OH272837 9.045 3.915 13.714 -0.2912 -0.3378 0.1877 35911TIP3 H172838 9.059 3.854 13.641 -2.3593 -0.9443 0.2419 35911TIP3 H272839 8.952 3.935 13.711 0.1699 2.2173 0.6994 35912TIP3 OH272840 6.908 11.666 5.115 0.0170 0.3109 -0.5206 35912TIP3 H172841 6.972 11.706 5.175 2.2350 -2.0376 -1.1209 35912TIP3 H272842 6.962 11.622 5.050 -2.2368 -1.9704 -0.9786 35913TIP3 OH272843 0.839 2.656 3.505 -0.1090 -0.1320 -0.0876 35913TIP3 H172844 0.878 2.569 3.498 0.9779 0.2267 1.0847 35913TIP3 H272845 0.848 2.694 3.418 -0.4546 -1.1279 -0.5708 35914TIP3 OH272846 10.703 11.986 3.904 0.2280 0.2155 0.1866 35914TIP3 H172847 10.712 12.069 3.856 0.5997 -0.1577 -0.4020 35914TIP3 H272848 10.673 11.924 3.838 0.8080 -0.3219 0.4233 35915TIP3 OH272849 7.518 5.236 13.057 0.2815 -0.3116 0.0898 35915TIP3 H172850 7.552 5.214 12.970 -0.0668 -1.7231 0.2791 35915TIP3 H272851 7.438 5.183 13.065 1.0263 -1.2796 1.7756 35916TIP3 OH272852 5.504 11.678 1.931 -0.0420 0.1583 -0.3986 35916TIP3 H172853 5.538 11.704 1.845 0.4524 1.4907 0.1842 35916TIP3 H272854 5.438 11.612 1.911 -1.3443 1.8258 -1.9740 35917TIP3 OH272855 9.373 10.964 9.167 -0.0301 0.2621 0.2042 35917TIP3 H172856 9.294 10.917 9.193 -0.6531 1.6089 0.8364 35917TIP3 H272857 9.344 11.021 9.096 0.3326 0.9145 0.5790 35918TIP3 OH272858 11.185 8.342 0.861 0.1974 0.0083 -0.6108 35918TIP3 H172859 11.201 8.392 0.941 0.0812 0.8406 -1.1002 35918TIP3 H272860 11.271 8.307 0.837 0.1665 -0.5465 0.0719 35919TIP3 OH272861 1.198 9.543 11.063 -0.2794 -0.1779 -0.1990 35919TIP3 H172862 1.125 9.582 11.111 -0.1051 0.9105 -0.7758 35919TIP3 H272863 1.266 9.530 11.129 -0.8054 -0.6948 0.2401 35920TIP3 OH272864 4.087 0.211 11.144 -0.4580 -0.2183 0.4493 35920TIP3 H172865 4.114 0.135 11.092 -0.7460 -0.8322 1.1740 35920TIP3 H272866 4.006 0.183 11.186 0.6896 -0.4250 2.6622 35921TIP3 OH272867 1.943 4.472 12.709 0.5724 -0.3907 -0.4757 35921TIP3 H172868 1.958 4.386 12.748 0.8682 0.4483 1.3844 35921TIP3 H272869 2.027 4.518 12.720 0.1044 0.4748 -0.4597 35922TIP3 OH272870 7.786 4.553 1.788 -0.1324 -0.1141 -0.0116 35922TIP3 H172871 7.772 4.528 1.879 -2.0992 -2.3662 -0.8437 35922TIP3 H272872 7.768 4.647 1.786 1.7362 0.3774 2.1927 35923TIP3 OH272873 9.310 5.588 2.736 0.2248 -0.4205 -0.3070 35923TIP3 H172874 9.360 5.596 2.817 2.0685 -0.7715 -1.3460 35923TIP3 H272875 9.318 5.496 2.712 1.4214 0.0409 -1.8750 35924TIP3 OH272876 2.199 6.177 8.806 -0.0584 -0.1589 -0.2008 35924TIP3 H172877 2.166 6.088 8.797 2.2346 -1.3097 1.7447 35924TIP3 H272878 2.162 6.208 8.889 0.5603 0.0130 0.0175 35925TIP3 OH272879 9.639 9.043 11.049 0.4695 0.1395 -0.4690 35925TIP3 H172880 9.568 9.036 10.985 -0.9961 1.3152 0.9312 35925TIP3 H272881 9.650 8.954 11.082 0.4106 -0.2562 -1.4891 35926TIP3 OH272882 1.637 5.359 1.482 0.2043 0.3557 0.7251 35926TIP3 H172883 1.715 5.320 1.443 -0.2112 -0.0242 0.2652 35926TIP3 H272884 1.651 5.350 1.577 0.7150 0.2886 0.6450 35927TIP3 OH272885 10.714 9.618 10.454 -0.5246 0.2122 -0.8193 35927TIP3 H172886 10.674 9.586 10.535 -2.3690 0.4360 -1.5754 35927TIP3 H272887 10.750 9.703 10.477 0.0379 -0.2458 0.0392 35928TIP3 OH272888 11.092 10.458 13.669 0.1128 -0.1566 -0.3017 35928TIP3 H172889 11.041 10.378 13.684 -1.7496 0.9352 -0.5088 35928TIP3 H272890 11.125 10.483 13.755 -0.3226 -0.4756 -0.0405 35929TIP3 OH272891 0.500 8.479 13.903 -0.1159 -0.2247 -0.2231 35929TIP3 H172892 0.492 8.396 13.855 4.4346 -0.8993 -0.2580 35929TIP3 H272893 0.474 8.457 13.992 -0.4933 -1.2384 -0.5681 35930TIP3 OH272894 6.374 7.284 13.134 0.1700 -0.7570 0.3100 35930TIP3 H172895 6.380 7.379 13.127 -0.4762 -0.7080 0.3173 35930TIP3 H272896 6.295 7.262 13.085 0.8624 -1.3989 -0.5380 35931TIP3 OH272897 6.311 2.486 5.726 -0.0245 0.1526 0.2687 35931TIP3 H172898 6.401 2.455 5.728 0.3453 1.2022 0.6978 35931TIP3 H272899 6.263 2.424 5.781 0.2303 -0.9785 -0.7564 35932TIP3 OH272900 4.716 6.467 1.404 -0.0055 1.8634 -0.1451 35932TIP3 H172901 4.675 6.430 1.325 0.2021 -2.8666 1.6463 35932TIP3 H272902 4.642 6.502 1.455 -0.5358 2.0387 -1.0064 35933TIP3 OH272903 12.046 2.067 10.459 -0.2710 -0.3313 0.2747 35933TIP3 H172904 12.045 2.129 10.532 0.0131 -0.5265 0.4468 35933TIP3 H272905 12.103 2.109 10.394 -1.5091 0.4274 -0.3648 35934TIP3 OH272906 9.987 2.370 12.478 1.0399 -0.2593 0.2584 35934TIP3 H172907 10.031 2.449 12.444 1.0370 -0.4234 -0.1305 35934TIP3 H272908 9.927 2.344 12.408 -0.1163 0.2995 1.0184 35935TIP3 OH272909 3.737 11.434 9.338 0.1704 -0.5290 -0.4816 35935TIP3 H172910 3.699 11.437 9.426 0.1483 -1.3182 -0.4610 35935TIP3 H272911 3.830 11.419 9.353 -0.1552 -3.0582 -0.6228 35936TIP3 OH272912 5.437 9.183 9.768 0.0091 0.3572 -0.4454 35936TIP3 H172913 5.531 9.175 9.782 0.2411 0.5617 -1.7485 35936TIP3 H272914 5.400 9.104 9.807 0.6565 0.5037 0.4987 35937TIP3 OH272915 4.365 9.462 5.730 -0.0950 -0.4752 0.2172 35937TIP3 H172916 4.332 9.517 5.660 -2.5893 0.2671 1.8157 35937TIP3 H272917 4.303 9.389 5.734 0.2636 -0.7407 1.3227 35938TIP3 OH272918 0.853 4.865 3.688 -0.1217 0.3992 0.6798 35938TIP3 H172919 0.783 4.866 3.622 -0.1649 3.3616 0.6190 35938TIP3 H272920 0.807 4.864 3.772 -0.2561 1.5954 0.6366 35939TIP3 OH272921 3.543 3.829 13.226 -0.0276 0.1408 -0.4749 35939TIP3 H172922 3.587 3.751 13.191 -0.0857 -0.3230 0.4427 35939TIP3 H272923 3.507 3.800 13.310 1.3689 1.5689 0.6995 35940TIP3 OH272924 0.596 2.393 1.289 -0.2226 -0.4193 -0.4029 35940TIP3 H172925 0.513 2.403 1.336 0.8753 0.6981 1.4491 35940TIP3 H272926 0.648 2.335 1.344 0.2670 -1.0537 -1.5028 35941TIP3 OH272927 0.941 5.212 3.680 0.2380 0.5762 0.1693 35941TIP3 H172928 0.991 5.147 3.729 -2.1141 -1.2797 0.3354 35941TIP3 H272929 0.909 5.165 3.603 1.5171 2.6504 -1.7581 35942TIP3 OH272930 4.132 4.979 11.768 0.2418 -0.1776 0.0225 35942TIP3 H172931 4.174 4.912 11.822 -1.1191 -1.4870 -0.4693 35942TIP3 H272932 4.181 5.059 11.787 1.2430 -1.0720 1.4460 35943TIP3 OH272933 8.950 9.593 12.119 -1.2912 0.0519 -0.1291 35943TIP3 H172934 9.014 9.623 12.054 -0.2741 -1.2133 0.2513 35943TIP3 H272935 8.974 9.638 12.200 -0.5272 -0.8265 0.1451 35944TIP3 OH272936 7.330 0.627 2.470 -0.2116 -0.2788 -0.3705 35944TIP3 H172937 7.265 0.608 2.538 0.5559 -0.3633 0.3488 35944TIP3 H272938 7.414 0.620 2.515 0.3186 -0.6382 -1.4117 35945TIP3 OH272939 4.994 9.517 12.312 0.3970 1.0088 -0.7492 35945TIP3 H172940 4.979 9.545 12.222 -0.9194 0.9238 -0.5738 35945TIP3 H272941 4.976 9.423 12.311 -2.0090 1.4054 0.0678 35946TIP3 OH272942 10.755 11.526 13.836 0.1841 -0.1037 0.4699 35946TIP3 H172943 10.669 11.505 13.800 0.8979 1.6758 -2.6435 35946TIP3 H272944 10.807 11.447 13.820 -0.5545 -0.8279 1.4856 35947TIP3 OH272945 9.537 8.537 2.304 0.1063 -0.3887 0.7456 35947TIP3 H172946 9.561 8.607 2.365 1.6062 -0.6530 0.4947 35947TIP3 H272947 9.563 8.570 2.218 -0.0770 -0.8641 0.5015 35948TIP3 OH272948 3.850 7.880 11.823 0.0445 -0.0522 -0.3345 35948TIP3 H172949 3.933 7.835 11.837 0.9308 1.8057 0.8263 35948TIP3 H272950 3.841 7.937 11.900 -1.3045 1.2582 -1.4072 35949TIP3 OH272951 9.775 1.695 2.196 -0.5849 -0.1099 0.1422 35949TIP3 H172952 9.770 1.617 2.251 0.9103 1.6237 3.0019 35949TIP3 H272953 9.684 1.725 2.190 -1.1937 -2.0289 -1.0692 35950TIP3 OH272954 9.275 10.267 3.502 0.7298 1.1033 -0.0734 35950TIP3 H172955 9.262 10.216 3.422 1.1705 1.1116 -0.1526 35950TIP3 H272956 9.216 10.342 3.492 -1.2897 -0.2582 0.8384 35951TIP3 OH272957 0.593 3.014 5.803 -0.4996 -0.2979 0.6214 35951TIP3 H172958 0.560 2.927 5.829 0.1394 -0.9118 -0.5630 35951TIP3 H272959 0.686 3.000 5.786 -1.1595 -0.5172 -4.0519 35952TIP3 OH272960 10.493 9.771 12.691 0.2270 -0.1866 0.3012 35952TIP3 H172961 10.565 9.803 12.746 1.1048 0.3654 -1.1069 35952TIP3 H272962 10.536 9.712 12.628 -0.6969 -0.5474 0.0001 35953TIP3 OH272963 8.660 0.665 12.966 -0.0749 -0.3576 -0.0827 35953TIP3 H172964 8.568 0.688 12.975 0.0859 0.0657 0.5885 35953TIP3 H272965 8.668 0.632 12.877 -0.8740 -0.4038 -0.1462 35954TIP3 OH272966 6.453 3.321 11.593 0.1044 -0.4103 0.1979 35954TIP3 H172967 6.532 3.368 11.621 -0.0168 0.3353 -0.6655 35954TIP3 H272968 6.381 3.370 11.632 -0.2329 2.0728 -3.0865 35955TIP3 OH272969 0.211 6.510 14.126 0.2406 -0.0025 -0.0908 35955TIP3 H172970 0.178 6.427 14.090 0.0398 0.2836 -0.5668 35955TIP3 H272971 0.250 6.555 14.051 0.3772 0.3215 0.1735 35956TIP3 OH272972 5.332 9.937 1.799 0.8497 -0.5903 -0.1198 35956TIP3 H172973 5.382 9.954 1.879 1.5237 -1.0882 -0.4216 35956TIP3 H272974 5.376 9.987 1.731 -0.6601 1.1200 0.0804 35957TIP3 OH272975 0.668 11.656 0.964 -0.4835 -0.0487 -0.3832 35957TIP3 H172976 0.665 11.661 0.868 -2.1595 2.1985 -0.2748 35957TIP3 H272977 0.586 11.697 0.993 0.7998 0.9820 2.0542 35958TIP3 OH272978 6.760 3.771 0.754 -0.2680 0.0007 0.0514 35958TIP3 H172979 6.797 3.860 0.750 -0.4962 0.1182 0.5439 35958TIP3 H272980 6.790 3.736 0.837 0.5572 -0.7211 -0.5320 35959TIP3 OH272981 5.330 11.209 4.565 -0.3374 0.3505 0.2054 35959TIP3 H172982 5.315 11.115 4.565 0.8890 0.1380 1.0782 35959TIP3 H272983 5.285 11.241 4.643 -1.4028 0.6306 -0.4914 35960TIP3 OH272984 5.898 2.207 0.450 0.6239 -0.0502 0.5646 35960TIP3 H172985 5.840 2.274 0.412 -1.5294 -1.8132 0.5664 35960TIP3 H272986 5.865 2.194 0.538 1.5558 -0.5364 0.8489 35961TIP3 OH272987 3.204 6.809 11.626 0.3674 1.0523 0.1112 35961TIP3 H172988 3.219 6.862 11.548 2.1394 0.0157 -0.3172 35961TIP3 H272989 3.272 6.741 11.623 -2.0098 -1.5399 0.4248 35962TIP3 OH272990 10.356 8.759 9.158 0.7505 -0.2101 0.2800 35962TIP3 H172991 10.287 8.695 9.177 2.2149 -1.5813 1.2290 35962TIP3 H272992 10.367 8.807 9.240 -0.6934 1.7160 -0.5697 35963TIP3 OH272993 10.172 7.998 4.284 0.2305 -0.6405 -0.2542 35963TIP3 H172994 10.151 8.080 4.238 0.0947 -0.6503 -0.2100 35963TIP3 H272995 10.267 8.001 4.295 0.2997 -0.7718 -0.7888 35964TIP3 OH272996 3.980 3.606 1.038 -0.3658 0.2129 0.2944 35964TIP3 H172997 3.887 3.590 1.053 -0.7191 0.0044 -1.7134 35964TIP3 H272998 3.985 3.626 0.944 1.6427 0.0193 0.3212 35965TIP3 OH272999 10.970 6.498 5.433 0.8899 0.2501 -0.4643 35965TIP3 H173000 11.037 6.433 5.455 0.2652 -0.2978 -0.1386 35965TIP3 H273001 11.019 6.574 5.403 1.6414 -0.3743 -0.8541 35966TIP3 OH273002 3.947 6.400 0.198 -0.0142 -0.2474 0.0561 35966TIP3 H173003 3.910 6.481 0.162 0.3503 0.1211 0.4829 35966TIP3 H273004 3.955 6.417 0.292 -0.5150 -1.0171 0.2439 35967TIP3 OH273005 8.104 7.684 10.457 0.5085 -0.3598 -0.4342 35967TIP3 H173006 8.033 7.640 10.411 -0.4140 -0.5597 1.1219 35967TIP3 H273007 8.184 7.645 10.421 -0.1426 -0.2009 -2.1359 35968TIP3 OH273008 11.906 1.915 1.717 -0.3437 -0.2553 -0.5011 35968TIP3 H173009 11.890 1.873 1.633 -0.9487 0.4620 -0.7544 35968TIP3 H273010 11.820 1.945 1.746 0.0459 0.6676 -0.2669 35969TIP3 OH273011 7.426 8.379 13.115 0.5508 0.7657 0.5979 35969TIP3 H173012 7.367 8.306 13.134 0.6244 0.8414 1.1316 35969TIP3 H273013 7.414 8.396 13.022 3.3361 -2.4837 -0.5532 35970TIP3 OH273014 4.120 6.955 2.698 -0.1926 0.1466 0.2697 35970TIP3 H173015 4.173 7.006 2.760 -0.2621 1.1216 -0.4449 35970TIP3 H273016 4.132 6.864 2.725 2.1891 0.2883 -0.1177 35971TIP3 OH273017 4.782 10.704 10.086 -0.4358 0.4798 0.0763 35971TIP3 H173018 4.692 10.718 10.116 -0.3584 -0.1438 0.6343 35971TIP3 H273019 4.777 10.626 10.031 0.4812 -2.8436 4.1630 35972TIP3 OH273020 10.003 9.924 12.563 0.3391 -0.3153 -0.2921 35972TIP3 H173021 10.064 9.858 12.595 -0.6237 -0.3710 1.5493 35972TIP3 H273022 10.028 9.937 12.471 -0.1374 -4.1233 -1.1528 35973TIP3 OH273023 4.426 7.052 2.402 -0.5293 0.1311 -0.1210 35973TIP3 H173024 4.458 7.071 2.490 -1.6154 1.0296 0.1062 35973TIP3 H273025 4.441 7.133 2.353 -0.1382 -0.2873 -0.7092 35974TIP3 OH273026 5.221 0.317 2.907 0.7757 0.8712 0.1708 35974TIP3 H173027 5.185 0.243 2.858 -1.2017 2.4617 -0.9703 35974TIP3 H273028 5.256 0.376 2.840 0.8305 1.7021 0.9084 35975TIP3 OH273029 8.279 4.127 13.987 0.3298 -0.2054 0.1596 35975TIP3 H173030 8.323 4.048 14.018 -1.4992 -1.2897 0.1271 35975TIP3 H273031 8.258 4.175 14.067 -0.0280 -0.5810 0.2957 35976TIP3 OH273032 4.536 8.093 12.352 -0.2520 0.1642 -0.0045 35976TIP3 H173033 4.580 8.128 12.275 -0.7402 0.1898 -0.2757 35976TIP3 H273034 4.447 8.129 12.348 -0.0740 0.7448 0.9531 35977TIP3 OH273035 1.693 10.330 9.932 0.1380 -0.1603 -0.0798 35977TIP3 H173036 1.721 10.405 9.880 0.4855 0.0954 0.4768 35977TIP3 H273037 1.621 10.363 9.985 2.5960 0.8484 2.9033 35978TIP3 OH273038 11.441 5.543 0.798 -0.4374 -0.1217 0.5056 35978TIP3 H173039 11.493 5.482 0.746 -2.1473 -0.2133 -1.1994 35978TIP3 H273040 11.500 5.617 0.814 0.9689 -1.2428 0.7754 35979TIP3 OH273041 11.628 9.626 10.412 0.1724 -0.3299 -0.2318 35979TIP3 H173042 11.566 9.684 10.368 -1.2357 -1.0521 0.7224 35979TIP3 H273043 11.710 9.637 10.363 0.1080 2.7452 0.1672 35980TIP3 OH273044 12.099 0.124 4.944 0.8012 0.3654 -0.2660 35980TIP3 H173045 12.053 0.193 4.992 0.0091 -0.5858 0.3860 35980TIP3 H273046 12.191 0.134 4.971 0.6175 0.8565 0.2096 35981TIP3 OH273047 7.730 1.814 11.309 -0.0399 -0.3398 0.2979 35981TIP3 H173048 7.825 1.800 11.301 0.3174 1.8884 -0.1113 35981TIP3 H273049 7.710 1.791 11.399 1.3029 1.0342 0.9886 35982TIP3 OH273050 3.623 0.572 12.764 0.3315 0.1703 0.8264 35982TIP3 H173051 3.633 0.484 12.801 -0.2450 0.0085 0.6191 35982TIP3 H273052 3.560 0.615 12.822 -0.1452 0.1040 0.3699 35983TIP3 OH273053 2.791 3.386 4.388 -0.4552 -0.4472 0.3839 35983TIP3 H173054 2.827 3.309 4.433 -0.9348 0.1322 1.8058 35983TIP3 H273055 2.699 3.364 4.374 -1.1911 0.6517 2.8019 35984TIP3 OH273056 8.576 5.832 9.821 0.0110 0.4415 -0.0833 35984TIP3 H173057 8.648 5.779 9.854 -1.0600 0.1182 1.9415 35984TIP3 H273058 8.515 5.837 9.894 -1.0639 2.4525 -1.0272 35985TIP3 OH273059 9.543 11.128 10.777 0.2504 0.3820 -0.5815 35985TIP3 H173060 9.518 11.220 10.777 -0.1094 0.3273 -2.4668 35985TIP3 H273061 9.558 11.107 10.685 1.0946 -1.2466 -0.1184 35986TIP3 OH273062 1.458 4.824 11.945 0.2446 0.1406 -0.1997 35986TIP3 H173063 1.427 4.902 11.990 0.5103 0.0171 0.1991 35986TIP3 H273064 1.393 4.757 11.965 0.7068 -0.0961 0.5698 35987TIP3 OH273065 4.412 2.553 9.507 0.4662 -1.0019 0.0509 35987TIP3 H173066 4.354 2.488 9.547 0.6141 -0.6082 0.9155 35987TIP3 H273067 4.356 2.629 9.492 0.5888 -0.8781 0.2176 35988TIP3 OH273068 9.317 1.058 2.621 0.4431 -0.1988 -1.2656 35988TIP3 H173069 9.222 1.050 2.628 0.3458 0.5253 -1.6251 35988TIP3 H273070 9.346 0.974 2.584 -0.2207 0.1004 -2.5186 35989TIP3 OH273071 1.263 5.690 3.040 0.5511 -0.0823 0.2473 35989TIP3 H173072 1.289 5.766 2.988 0.5160 0.8478 1.5258 35989TIP3 H273073 1.257 5.724 3.130 1.8400 -1.9008 1.0671 35990TIP3 OH273074 4.142 0.631 12.274 0.1229 -0.1740 -0.0185 35990TIP3 H173075 4.136 0.545 12.233 -2.4120 1.0124 -2.4986 35990TIP3 H273076 4.100 0.621 12.359 -1.6973 -1.1087 -0.9656 35991TIP3 OH273077 6.297 3.893 9.760 -0.1292 -0.2929 0.3314 35991TIP3 H173078 6.245 3.823 9.801 0.4824 -1.8493 -1.3786 35991TIP3 H273079 6.274 3.972 9.808 -2.5040 -1.2825 0.9764 35992TIP3 OH273080 3.023 6.536 0.931 0.2442 -0.2743 -0.1034 35992TIP3 H173081 2.972 6.461 0.959 0.5835 -1.0209 -1.3921 35992TIP3 H273082 3.109 6.524 0.970 0.1785 -0.3432 0.0185 35993TIP3 OH273083 1.517 2.693 13.719 0.2680 -0.1249 0.4368 35993TIP3 H173084 1.581 2.630 13.752 -1.9184 -1.0839 3.3040 35993TIP3 H273085 1.459 2.642 13.662 -0.8318 -0.5472 1.8639 35994TIP3 OH273086 11.240 1.156 2.995 -0.1862 -0.1623 0.0631 35994TIP3 H173087 11.270 1.078 3.041 -0.4757 0.1213 0.7515 35994TIP3 H273088 11.295 1.161 2.917 1.3774 0.1936 1.1437 35995TIP3 OH273089 7.222 8.946 3.108 -0.1355 -0.3394 -0.3033 35995TIP3 H173090 7.138 8.903 3.124 -0.5239 0.2743 -0.6566 35995TIP3 H273091 7.286 8.887 3.147 -0.7137 -0.8902 -0.1553 35996TIP3 OH273092 6.709 7.916 10.603 0.2667 0.3129 -0.1612 35996TIP3 H173093 6.628 7.944 10.646 -0.1796 -1.6237 0.3612 35996TIP3 H273094 6.778 7.948 10.661 -0.2447 -0.3060 0.8291 35997TIP3 OH273095 5.927 11.275 3.191 0.4167 0.4231 -0.2634 35997TIP3 H173096 5.879 11.209 3.141 1.2702 0.8824 -1.7484 35997TIP3 H273097 5.956 11.338 3.125 0.6374 1.6530 0.9732 35998TIP3 OH273098 1.521 11.118 11.084 -0.7444 -0.0020 -0.3731 35998TIP3 H173099 1.428 11.108 11.101 -0.8242 1.4268 0.1915 35998TIP3 H273100 1.564 11.065 11.152 -1.1344 -1.0616 -0.9407 35999TIP3 OH273101 4.988 5.815 2.135 -0.2300 -1.1716 -0.8604 35999TIP3 H173102 4.927 5.833 2.207 -0.3374 -2.7406 -0.5256 35999TIP3 H273103 4.978 5.722 2.119 0.6675 -1.0600 -2.1325 36000TIP3 OH273104 2.215 0.956 2.714 0.3878 -0.4128 -0.8375 36000TIP3 H173105 2.162 0.883 2.682 -0.2440 0.0793 -0.9270 36000TIP3 H273106 2.186 1.031 2.663 -0.1362 0.2405 0.3836 36001TIP3 OH273107 1.190 10.293 0.728 -0.4029 -0.1140 -0.0551 36001TIP3 H173108 1.244 10.372 0.728 0.1410 -0.4304 2.4064 36001TIP3 H273109 1.115 10.314 0.783 -1.4824 -0.5903 -1.2677 36002TIP3 OH273110 5.112 1.753 4.719 -1.0440 -0.0083 -0.4966 36002TIP3 H173111 5.173 1.680 4.726 -1.2171 -0.1708 -0.6569 36002TIP3 H273112 5.028 1.718 4.748 -1.0187 0.2711 -0.0832 36003TIP3 OH273113 0.321 3.020 3.909 0.4054 0.2303 -0.6416 36003TIP3 H173114 0.387 3.001 3.843 -0.4748 1.1562 -1.8317 36003TIP3 H273115 0.247 3.056 3.860 -0.8147 -0.3356 0.6915 36004TIP3 OH273116 7.202 10.116 10.786 0.5681 -0.1891 -0.4199 36004TIP3 H173117 7.252 10.052 10.735 0.5847 -1.0605 0.6339 36004TIP3 H273118 7.138 10.152 10.724 1.5060 -0.1607 -1.4005 36005TIP3 OH273119 4.153 10.778 4.459 -0.1179 0.0834 0.1840 36005TIP3 H173120 4.109 10.708 4.508 0.0729 1.4064 2.3784 36005TIP3 H273121 4.085 10.813 4.402 -1.2082 0.3572 1.5990 36006TIP3 OH273122 8.187 12.009 2.961 0.1619 0.0066 0.0878 36006TIP3 H173123 8.184 11.922 2.922 -1.3365 -0.0137 0.2054 36006TIP3 H273124 8.113 12.056 2.922 1.5066 1.5575 -0.7066 36007TIP3 OH273125 2.047 8.631 12.046 0.3944 0.5294 0.0765 36007TIP3 H173126 2.055 8.666 12.135 1.3978 -0.1822 0.2712 36007TIP3 H273127 2.133 8.597 12.025 -0.3047 -1.0209 -0.4501 36008TIP3 OH273128 9.521 7.387 1.136 0.6230 0.4169 0.3047 36008TIP3 H173129 9.564 7.423 1.057 -0.0695 0.6440 0.0244 36008TIP3 H273130 9.532 7.456 1.202 -0.4616 1.0612 -0.1534 36009TIP3 OH273131 7.093 12.105 11.791 0.3619 0.2660 0.3483 36009TIP3 H173132 7.111 12.133 11.701 -0.0683 -1.0148 -0.1699 36009TIP3 H273133 7.179 12.096 11.832 0.9519 -3.1871 -1.2619 36010TIP3 OH273134 5.351 3.337 4.970 0.3929 -0.1399 0.5187 36010TIP3 H173135 5.256 3.334 4.975 0.3571 1.0604 0.7301 36010TIP3 H273136 5.372 3.430 4.968 1.4992 -0.3843 -0.7450 36011TIP3 OH273137 2.086 8.354 11.003 -0.3247 0.4294 -0.1036 36011TIP3 H173138 2.046 8.317 10.924 -0.8934 -1.8564 1.1606 36011TIP3 H273139 2.077 8.285 11.069 -0.3077 2.4217 2.1208 36012TIP3 OH273140 0.735 10.857 13.182 0.0024 -0.3742 0.0291 36012TIP3 H173141 0.823 10.892 13.196 0.5818 -2.4304 2.0909 36012TIP3 H273142 0.703 10.837 13.269 -2.7676 0.7480 -0.6210 36013TIP3 OH273143 7.094 1.375 0.458 -0.0354 0.2378 -0.3901 36013TIP3 H173144 7.143 1.293 0.465 -1.6783 -0.7691 0.2072 36013TIP3 H273145 7.073 1.398 0.548 -1.2113 0.2278 -0.6327 36014TIP3 OH273146 11.296 2.550 12.201 -0.4123 -0.3979 -0.3948 36014TIP3 H173147 11.285 2.635 12.246 1.2844 -0.2803 -0.1301 36014TIP3 H273148 11.247 2.488 12.255 1.8386 -0.3167 1.9160 36015TIP3 OH273149 1.419 0.513 0.607 0.4870 -0.0370 -0.5615 36015TIP3 H173150 1.370 0.530 0.526 0.7142 -0.0134 -0.6962 36015TIP3 H273151 1.469 0.594 0.622 -1.3824 0.9074 0.9280 36016TIP3 OH273152 4.538 12.148 11.124 -0.2824 -0.1418 0.1218 36016TIP3 H173153 4.515 12.128 11.215 -0.3341 1.9517 0.6223 36016TIP3 H273154 4.468 12.108 11.072 -2.0437 1.2962 1.2545 36017TIP3 OH273155 4.748 2.562 14.109 0.7582 0.0367 0.0428 36017TIP3 H173156 4.665 2.513 14.118 0.9523 -0.2468 0.3549 36017TIP3 H273157 4.730 2.629 14.044 -0.4963 1.6034 1.8941 36018TIP3 OH273158 8.256 4.931 12.518 0.1083 0.2502 0.0054 36018TIP3 H173159 8.261 5.018 12.558 0.4033 -0.0458 0.6417 36018TIP3 H273160 8.242 4.872 12.592 1.2899 -0.3830 -0.2474 36019TIP3 OH273161 2.652 3.654 13.113 0.2753 -0.3896 -0.3132 36019TIP3 H173162 2.626 3.648 13.205 0.9534 0.2298 -0.0699 36019TIP3 H273163 2.649 3.748 13.094 1.7178 -0.3596 -0.4456 36020TIP3 OH273164 7.735 2.159 1.038 -0.0811 0.0897 -0.1011 36020TIP3 H173165 7.654 2.159 0.986 -0.4070 -1.3856 0.3646 36020TIP3 H273166 7.708 2.194 1.123 0.2552 1.6187 -0.5886 36021TIP3 OH273167 5.319 8.457 12.488 -0.1803 -0.2247 -0.0138 36021TIP3 H173168 5.411 8.453 12.463 -0.2708 -0.1790 -0.3559 36021TIP3 H273169 5.282 8.374 12.458 0.2755 -1.3490 2.3048 36022TIP3 OH273170 8.783 11.423 9.801 0.2224 -0.3397 -0.1217 36022TIP3 H173171 8.769 11.352 9.864 0.4202 0.1124 0.4477 36022TIP3 H273172 8.765 11.503 9.851 0.7477 0.0462 -0.5422 36023TIP3 OH273173 2.027 1.523 11.947 0.5432 -0.7563 0.3284 36023TIP3 H173174 2.061 1.561 12.028 0.7393 0.8858 -0.4771 36023TIP3 H273175 1.973 1.592 11.909 -1.3901 -2.2857 0.1413 36024TIP3 OH273176 1.049 0.429 1.706 0.8070 0.4684 0.4593 36024TIP3 H173177 1.103 0.483 1.764 0.2148 0.7879 0.7221 36024TIP3 H273178 0.964 0.424 1.750 0.2380 1.0064 -0.5368 36025TIP3 OH273179 11.090 2.736 5.703 0.4077 -0.5312 0.7061 36025TIP3 H173180 11.068 2.823 5.737 -1.1869 -0.4164 -0.5082 36025TIP3 H273181 11.050 2.675 5.764 -1.4730 -0.3358 -0.2608 36026TIP3 OH273182 5.199 5.156 14.124 0.4008 0.3062 -0.0209 36026TIP3 H173183 5.202 5.064 14.149 0.4771 0.5637 0.9807 36026TIP3 H273184 5.291 5.183 14.120 0.4521 -0.0524 -1.9169 36027TIP3 OH273185 1.396 8.177 4.688 -0.3417 -0.1924 0.2661 36027TIP3 H173186 1.306 8.192 4.659 -1.2267 -2.0383 1.8656 36027TIP3 H273187 1.420 8.093 4.650 0.7580 0.3153 -0.1985 36028TIP3 OH273188 0.880 2.165 1.233 -0.6262 0.8940 0.1654 36028TIP3 H173189 0.883 2.144 1.327 0.4962 -1.4291 -0.2981 36028TIP3 H273190 0.807 2.114 1.199 1.0089 -1.0497 -0.7002 36029TIP3 OH273191 7.447 1.117 12.918 -0.1503 -0.1232 0.0581 36029TIP3 H173192 7.461 1.094 12.827 -0.0147 -0.9466 0.2819 36029TIP3 H273193 7.417 1.208 12.916 0.6108 0.1165 -0.7451 36030TIP3 OH273194 3.878 1.597 2.349 -0.2820 -0.1111 -0.1680 36030TIP3 H173195 3.926 1.520 2.379 -0.0896 0.5849 1.4630 36030TIP3 H273196 3.791 1.587 2.387 -0.9959 -0.6157 -1.8495 36031TIP3 OH273197 5.506 1.598 1.116 0.0585 0.1965 0.4378 36031TIP3 H173198 5.444 1.669 1.103 -0.2314 0.2572 1.9532 36031TIP3 H273199 5.498 1.575 1.209 0.2465 -1.7255 0.0283 36032TIP3 OH273200 8.980 10.474 0.737 -0.4370 -0.1980 0.2535 36032TIP3 H173201 8.900 10.525 0.747 -0.4064 -0.2261 0.6590 36032TIP3 H273202 8.955 10.400 0.681 -0.3924 0.4495 -0.6342 36033TIP3 OH273203 7.205 10.295 11.449 0.3108 0.5144 0.0105 36033TIP3 H173204 7.200 10.374 11.395 1.3284 1.2393 0.9505 36033TIP3 H273205 7.124 10.298 11.501 -0.5048 -0.0043 -1.1835 36034TIP3 OH273206 1.869 3.920 4.011 0.4176 0.1271 0.0080 36034TIP3 H173207 1.854 3.885 3.924 0.5612 0.7345 -0.2633 36034TIP3 H273208 1.945 3.977 4.001 1.9039 -1.5451 0.9850 36035TIP3 OH273209 11.489 10.651 4.098 0.3912 -0.1135 -0.5260 36035TIP3 H173210 11.551 10.648 4.025 0.1032 0.9275 -0.8377 36035TIP3 H273211 11.516 10.728 4.148 -0.5534 0.2782 -0.5943 36036TIP3 OH273212 0.009 10.621 0.874 -0.3073 0.0632 -0.9963 36036TIP3 H173213 12.211 10.629 0.799 -1.5052 -0.7089 -0.1718 36036TIP3 H273214 0.005 10.528 0.898 0.3932 0.2164 -0.2459 36037TIP3 OH273215 11.750 5.034 10.976 0.1952 -0.3824 0.6519 36037TIP3 H173216 11.686 5.105 10.985 0.1491 -0.0921 -1.4796 36037TIP3 H273217 11.834 5.079 10.967 0.4996 -0.7096 1.6978 36038TIP3 OH273218 7.524 11.638 12.693 0.6681 -0.0823 -0.2932 36038TIP3 H173219 7.486 11.671 12.774 -1.1352 -1.6437 -0.4383 36038TIP3 H273220 7.615 11.667 12.696 -0.1392 2.6955 0.7044 36039TIP3 OH273221 10.132 2.477 12.073 0.3119 0.0612 -0.6468 36039TIP3 H173222 10.084 2.419 12.015 -2.2514 -0.6537 1.9418 36039TIP3 H273223 10.168 2.419 12.141 1.0505 1.0875 -0.1300 36040TIP3 OH273224 2.660 6.121 0.283 -0.7295 -0.4942 -0.3222 36040TIP3 H173225 2.733 6.156 0.231 0.1141 -1.2641 0.3036 36040TIP3 H273226 2.659 6.175 0.362 -0.5108 -0.7946 -0.1111 36041TIP3 OH273227 11.623 7.281 14.211 -0.0531 0.0499 0.1991 36041TIP3 H173228 11.554 7.215 14.224 0.0340 -0.3452 -1.1980 36041TIP3 H273229 11.659 7.295 0.066 -0.8329 -0.9279 0.7000 36042TIP3 OH273230 7.962 2.151 13.417 0.1390 0.1130 0.0074 36042TIP3 H173231 8.031 2.217 13.413 -0.5625 0.8983 0.5174 36042TIP3 H273232 7.914 2.161 13.335 -0.2725 0.5989 0.2969 36043TIP3 OH273233 7.540 11.445 9.604 -0.5895 -0.3714 0.0200 36043TIP3 H173234 7.482 11.497 9.660 -0.5826 -2.3978 2.0782 36043TIP3 H273235 7.488 11.427 9.526 -1.5377 0.5232 0.4229 36044TIP3 OH273236 2.878 8.923 3.113 0.0635 -0.2026 -0.2631 36044TIP3 H173237 2.839 8.988 3.171 -1.4317 -2.5618 1.6023 36044TIP3 H273238 2.926 8.974 3.048 -2.2584 2.7703 0.1419 36045TIP3 OH273239 1.056 3.733 2.680 -0.1815 -0.2329 0.2466 36045TIP3 H173240 0.961 3.744 2.681 -0.2695 -0.8945 -0.4609 36045TIP3 H273241 1.071 3.655 2.733 0.1237 0.8121 1.7903 36046TIP3 OH273242 1.835 12.156 2.247 0.3532 -0.2972 -0.1074 36046TIP3 H173243 1.895 12.178 2.176 -1.2118 1.3138 -1.0292 36046TIP3 H273244 1.786 12.081 2.216 -0.2682 0.3527 -0.7417 36047TIP3 OH273245 8.581 2.273 3.107 0.1996 0.4718 0.1717 36047TIP3 H173246 8.640 2.253 3.180 1.0690 2.9212 0.2463 36047TIP3 H273247 8.510 2.324 3.147 -1.5004 -1.5682 -0.0926 36048TIP3 OH273248 1.519 7.735 13.030 0.0162 0.0201 0.0826 36048TIP3 H173249 1.598 7.789 13.028 -1.0694 1.6775 -1.7528 36048TIP3 H273250 1.524 7.688 13.113 3.1922 -0.4026 -0.2427 36049TIP3 OH273251 7.137 4.227 1.877 -0.1589 0.5884 0.3748 36049TIP3 H173252 7.179 4.252 1.794 2.5204 0.3124 1.5657 36049TIP3 H273253 7.055 4.277 1.878 0.2774 1.4727 -1.9061 36050TIP3 OH273254 0.853 8.702 0.807 0.4760 -0.1784 -0.3415 36050TIP3 H173255 0.863 8.797 0.804 -3.4580 0.4802 1.2964 36050TIP3 H273256 0.789 8.683 0.738 -0.6012 -1.2605 0.9267 36051TIP3 OH273257 11.558 7.636 11.363 0.6212 -0.0320 0.3158 36051TIP3 H173258 11.516 7.700 11.419 -1.1389 0.7760 -1.7943 36051TIP3 H273259 11.509 7.555 11.377 0.2801 0.1294 0.0470 36052TIP3 OH273260 6.730 11.829 11.818 -0.3972 -0.6076 -0.2265 36052TIP3 H173261 6.667 11.890 11.779 -0.8721 -1.2619 -0.4898 36052TIP3 H273262 6.700 11.818 11.908 0.1167 0.1092 0.0460 36053TIP3 OH273263 4.319 9.517 9.540 0.1842 0.2250 -0.2315 36053TIP3 H173264 4.253 9.557 9.596 -0.0434 0.2572 -0.5191 36053TIP3 H273265 4.362 9.452 9.595 0.4432 0.7542 0.1946 36054TIP3 OH273266 5.923 9.947 0.294 0.1594 0.0817 -0.3895 36054TIP3 H173267 5.951 10.022 0.242 1.4552 -0.0660 0.0738 36054TIP3 H273268 5.945 9.871 0.241 -2.5181 0.0004 -1.5379 36055TIP3 OH273269 5.186 0.855 10.226 0.1966 0.2787 0.0488 36055TIP3 H173270 5.186 0.913 10.303 -0.9036 0.2940 0.0496 36055TIP3 H273271 5.204 0.768 10.262 2.0455 0.6100 0.0263 36056TIP3 OH273272 6.936 10.727 4.781 -0.9578 0.2994 1.0005 36056TIP3 H173273 6.961 10.783 4.854 0.8874 1.4721 -0.4228 36056TIP3 H273274 6.940 10.785 4.705 -0.2216 -1.4689 -0.3725 36057TIP3 OH273275 7.889 1.310 1.674 -0.2961 -0.0246 -0.3714 36057TIP3 H173276 7.918 1.219 1.666 0.7998 0.1682 0.9089 36057TIP3 H273277 7.806 1.313 1.628 -0.0172 -1.5122 -1.0337 36058TIP3 OH273278 2.363 1.868 9.270 0.0260 0.1505 -0.1802 36058TIP3 H173279 2.320 1.823 9.197 0.2535 -0.6948 0.2033 36058TIP3 H273280 2.370 1.959 9.240 -0.8453 0.0413 -0.7808 36059TIP3 OH273281 6.023 0.803 0.440 -0.6791 -0.2980 -0.4964 36059TIP3 H173282 5.956 0.752 0.486 -0.3791 -0.7870 -0.6007 36059TIP3 H273283 6.084 0.738 0.406 0.8802 0.2013 1.1956 36060TIP3 OH273284 3.119 0.179 2.596 -0.0960 -0.1953 0.6207 36060TIP3 H173285 3.125 0.132 2.680 0.0724 1.2428 1.4482 36060TIP3 H273286 3.187 0.245 2.601 -1.0000 0.8189 -0.0603 36061TIP3 OH273287 1.595 12.218 11.142 0.3696 0.9654 -0.2908 36061TIP3 H173288 1.679 12.192 11.180 0.2026 1.8522 0.7412 36061TIP3 H273289 1.617 0.021 11.075 0.6570 -0.4955 -1.6421 36062TIP3 OH273290 2.670 1.981 4.643 -0.4364 -0.0134 -0.6105 36062TIP3 H173291 2.694 1.977 4.550 -1.8167 -0.4071 -0.9737 36062TIP3 H273292 2.725 2.050 4.679 0.2816 -0.0054 -1.6710 36063TIP3 OH273293 6.835 8.486 10.553 -0.0340 0.2844 -0.5953 36063TIP3 H173294 6.790 8.433 10.488 -0.2972 -0.4301 0.1567 36063TIP3 H273295 6.928 8.466 10.539 -0.0793 0.2430 -0.8438 36064TIP3 OH273296 10.362 2.921 12.284 0.6175 -0.0637 -0.0829 36064TIP3 H173297 10.428 2.943 12.350 0.4499 -2.2615 0.9277 36064TIP3 H273298 10.278 2.936 12.328 0.4291 1.1240 -0.7971 36065TIP3 OH273299 10.238 1.478 4.647 0.7187 -0.5310 -0.2265 36065TIP3 H173300 10.296 1.550 4.673 0.5781 -0.0918 -1.0941 36065TIP3 H273301 10.234 1.421 4.725 -0.8128 1.4301 1.2177 36066TIP3 OH273302 10.045 7.574 5.288 0.4407 -0.1373 0.0897 36066TIP3 H173303 9.986 7.525 5.230 0.9926 0.0396 -0.6329 36066TIP3 H273304 10.004 7.660 5.297 0.2104 -0.2558 0.1932 36067TIP3 OH273305 2.688 4.180 4.481 0.2285 0.1393 -0.5389 36067TIP3 H173306 2.709 4.140 4.565 -1.4140 0.9060 0.2671 36067TIP3 H273307 2.707 4.273 4.492 0.3031 0.1985 -1.1208 36068TIP3 OH273308 1.144 1.077 12.387 -0.4720 0.1251 0.1865 36068TIP3 H173309 1.132 1.162 12.428 -1.1326 -0.1606 0.5925 36068TIP3 H273310 1.055 1.046 12.368 -0.1966 0.2746 -1.5291 36069TIP3 OH273311 7.970 1.615 11.534 0.7087 -1.1134 -0.0767 36069TIP3 H173312 7.972 1.536 11.480 -2.4801 0.8779 -3.6215 36069TIP3 H273313 8.038 1.671 11.497 1.5848 -1.3639 1.0920 36070TIP3 OH273314 4.803 2.538 11.634 -0.0284 -0.1336 0.0182 36070TIP3 H173315 4.797 2.628 11.602 0.7252 -0.1228 -0.1137 36070TIP3 H273316 4.896 2.526 11.653 -0.0791 -0.9849 -0.2547 36071TIP3 OH273317 1.754 9.994 10.917 -0.3091 -1.0484 -0.2144 36071TIP3 H173318 1.771 9.930 10.847 -0.3789 0.6540 -1.8722 36071TIP3 H273319 1.659 10.006 10.916 -0.0647 2.0596 -2.8713 36072TIP3 OH273320 7.434 6.046 10.828 0.0473 -0.3010 -0.1664 36072TIP3 H173321 7.366 6.107 10.856 -0.8042 0.1804 -2.9502 36072TIP3 H273322 7.514 6.098 10.827 -0.2990 0.2338 -0.5834 36073TIP3 OH273323 5.891 6.009 9.319 0.1695 -0.7829 0.1673 36073TIP3 H173324 5.931 5.922 9.315 0.2363 -0.7621 0.3698 36073TIP3 H273325 5.869 6.029 9.228 3.1705 0.4104 -0.3976 36074TIP3 OH273326 2.102 4.461 1.426 0.5294 0.6085 -0.3377 36074TIP3 H173327 2.152 4.521 1.369 -1.0403 1.5414 -0.8016 36074TIP3 H273328 2.051 4.519 1.483 -0.4165 -0.2913 -0.2344 36075TIP3 OH273329 8.760 0.601 10.486 0.8092 0.2316 -0.0268 36075TIP3 H173330 8.766 0.564 10.574 0.5479 0.3944 0.0631 36075TIP3 H273331 8.801 0.687 10.494 5.1249 -1.4432 -1.1403 36076TIP3 OH273332 3.452 9.599 12.817 0.2258 -0.1045 0.2600 36076TIP3 H173333 3.372 9.641 12.785 -0.3986 -1.3011 0.1998 36076TIP3 H273334 3.522 9.659 12.791 -0.4101 -0.1852 -1.8552 36077TIP3 OH273335 7.059 0.874 3.948 -0.3419 0.2727 -0.0026 36077TIP3 H173336 6.971 0.906 3.969 -0.4155 0.4967 -0.6189 36077TIP3 H273337 7.093 0.938 3.885 1.2811 1.6389 2.1225 36078TIP3 OH273338 6.999 5.486 12.731 0.0378 -0.5496 0.0754 36078TIP3 H173339 6.920 5.540 12.728 1.4141 1.6067 -3.3028 36078TIP3 H273340 6.996 5.435 12.650 1.9652 -0.6052 0.0014 36079TIP3 OH273341 0.194 7.047 0.707 0.2361 0.1953 0.0646 36079TIP3 H173342 0.236 7.012 0.629 -0.4290 -1.3600 0.3794 36079TIP3 H273343 0.148 7.126 0.677 2.3610 1.2942 -0.5150 36080TIP3 OH273344 0.169 4.441 14.099 -0.7725 -0.1316 -0.8065 36080TIP3 H173345 0.117 4.503 14.049 -0.1998 0.7422 -0.3396 36080TIP3 H273346 0.155 4.466 14.191 0.3964 0.0809 -0.6673 36081TIP3 OH273347 3.132 6.859 14.008 -0.5298 0.5686 -0.3632 36081TIP3 H173348 3.116 6.765 14.019 -0.0467 0.4377 -0.7210 36081TIP3 H273349 3.175 6.886 14.088 -2.5537 0.9506 0.6677 36082TIP3 OH273350 2.091 4.039 3.643 -0.2916 -0.3379 -0.2247 36082TIP3 H173351 2.050 3.952 3.638 -4.1733 1.1615 1.4569 36082TIP3 H273352 2.058 4.085 3.565 0.3948 0.1345 -0.2393 36083TIP3 OH273353 6.292 3.058 1.135 0.0350 0.0212 -0.0246 36083TIP3 H173354 6.218 3.060 1.194 -0.6987 -1.0492 -0.8619 36083TIP3 H273355 6.322 2.967 1.136 0.6665 0.2093 -0.5066 36084TIP3 OH273356 3.792 3.169 1.656 -0.2431 -0.0392 -0.5971 36084TIP3 H173357 3.731 3.111 1.611 0.5755 -2.3839 1.1134 36084TIP3 H273358 3.868 3.173 1.598 -0.2312 -0.8863 -0.6535 36085TIP3 OH273359 3.283 6.053 12.099 0.6330 -0.4704 -0.0500 36085TIP3 H173360 3.265 6.144 12.078 1.9246 -0.1334 0.2060 36085TIP3 H273361 3.197 6.012 12.106 -0.0298 1.0495 1.3011 36086TIP3 OH273362 11.531 0.458 3.924 0.3211 -0.3354 -0.1295 36086TIP3 H173363 11.549 0.384 3.867 0.4887 0.2827 -0.8958 36086TIP3 H273364 11.550 0.535 3.870 0.2818 0.2633 0.6911 36087TIP3 OH273365 9.553 3.693 0.625 -0.1766 0.2796 0.1478 36087TIP3 H173366 9.601 3.658 0.700 1.7522 -2.6151 -2.1915 36087TIP3 H273367 9.574 3.634 0.553 -3.0007 2.0634 -2.4258 36088TIP3 OH273368 10.730 5.209 8.908 0.2411 0.0737 -0.1201 36088TIP3 H173369 10.788 5.232 8.980 -0.2132 0.3899 0.1465 36088TIP3 H273370 10.772 5.134 8.866 0.8542 0.3141 0.0540 36089TIP3 OH273371 0.333 3.990 0.146 0.0150 0.1255 -0.6822 36089TIP3 H173372 0.418 3.965 0.110 -0.4660 -0.0006 -1.7655 36089TIP3 H273373 0.324 4.083 0.126 0.5345 0.5059 0.7633 36090TIP3 OH273374 6.575 1.141 10.428 0.0417 -0.3469 -0.3843 36090TIP3 H173375 6.509 1.196 10.387 0.3822 0.7391 0.4514 36090TIP3 H273376 6.526 1.068 10.466 -0.4889 -0.3432 -1.0577 36091TIP3 OH273377 11.315 11.777 3.688 -0.2040 0.1451 0.5723 36091TIP3 H173378 11.283 11.725 3.614 0.5599 0.2390 0.1564 36091TIP3 H273379 11.359 11.714 3.745 0.1236 0.2231 0.4115 36092TIP3 OH273380 10.140 1.040 11.098 0.1583 -0.2246 -0.0106 36092TIP3 H173381 10.189 0.963 11.127 -0.0101 0.0049 0.8988 36092TIP3 H273382 10.053 1.006 11.077 -0.1036 -0.1902 0.9807 36093TIP3 OH273383 6.660 0.571 12.860 -0.3755 -0.1316 0.0643 36093TIP3 H173384 6.575 0.552 12.819 -1.2049 -0.0601 1.6754 36093TIP3 H273385 6.681 0.659 12.829 -1.5109 0.3559 0.6109 36094TIP3 OH273386 7.348 0.231 1.528 0.5803 0.3933 0.5510 36094TIP3 H173387 7.363 0.176 1.451 2.5256 1.2067 0.2870 36094TIP3 H273388 7.338 0.170 1.601 1.2548 -0.3328 0.0368 36095TIP3 OH273389 11.314 1.472 5.153 -0.0916 0.2685 -0.2495 36095TIP3 H173390 11.333 1.379 5.169 0.2638 0.5718 1.1643 36095TIP3 H273391 11.327 1.514 5.238 0.0673 1.6732 -0.9531 36096TIP3 OH273392 8.235 1.736 0.012 0.1617 -0.1295 -0.1708 36096TIP3 H173393 8.243 1.711 0.105 1.1464 -0.4601 -0.3238 36096TIP3 H273394 8.288 1.815 0.004 1.2976 -0.9039 -0.7208 36097TIP3 OH273395 12.077 8.873 12.348 -0.3969 0.1047 -0.5363 36097TIP3 H173396 12.069 8.965 12.374 0.5239 -0.2864 1.2807 36097TIP3 H273397 12.000 8.831 12.386 -0.1337 -0.1003 -0.2232 36098TIP3 OH273398 1.337 3.246 10.791 -0.5235 -0.2811 -0.1656 36098TIP3 H173399 1.260 3.213 10.744 -0.7319 -0.2576 0.1577 36098TIP3 H273400 1.324 3.217 10.882 -1.0011 1.1751 0.2529 36099TIP3 OH273401 0.234 2.179 3.578 -0.1853 0.0036 0.1811 36099TIP3 H173402 0.277 2.260 3.548 0.1522 -0.6447 -1.1695 36099TIP3 H273403 0.180 2.152 3.504 0.2318 -1.3717 0.3518 36100TIP3 OH273404 9.878 2.887 5.246 -0.4095 -0.0774 0.0380 36100TIP3 H173405 9.970 2.888 5.220 -0.7500 -3.0729 -1.7729 36100TIP3 H273406 9.879 2.862 5.338 0.5994 -1.8823 -0.4223 36101TIP3 OH273407 0.562 2.809 13.741 -0.3544 0.1608 0.9200 36101TIP3 H173408 0.470 2.830 13.724 -0.0447 0.6727 -0.2398 36101TIP3 H273409 0.608 2.891 13.727 0.2774 -0.0753 1.5772 36102TIP3 OH273410 10.945 4.510 0.667 -0.2636 -0.5743 -0.3283 36102TIP3 H173411 11.013 4.573 0.691 -0.2518 -0.0344 -1.6946 36102TIP3 H273412 10.871 4.531 0.724 -0.2880 0.7429 -0.8165 36103TIP3 OH273413 10.615 1.733 11.924 -0.2753 -0.1155 -0.0841 36103TIP3 H173414 10.685 1.730 11.859 -1.9960 1.3155 -2.1375 36103TIP3 H273415 10.552 1.667 11.895 -0.9670 0.3967 0.2089 36104TIP3 OH273416 9.477 5.011 10.678 0.1094 0.1287 -0.1075 36104TIP3 H173417 9.569 5.035 10.670 0.5254 -1.2266 0.2549 36104TIP3 H273418 9.478 4.917 10.695 -1.2963 0.2577 0.9162 36105TIP3 OH273419 9.856 10.934 0.613 0.2018 0.5583 0.3041 36105TIP3 H173420 9.899 10.996 0.672 1.8391 -0.3358 0.1110 36105TIP3 H273421 9.927 10.878 0.582 -1.2518 -1.7089 0.8099 36106TIP3 OH273422 5.719 2.657 0.712 0.1808 0.0345 -0.9307 36106TIP3 H173423 5.631 2.660 0.751 0.9590 2.2922 0.8684 36106TIP3 H273424 5.712 2.710 0.632 -0.7359 -2.2968 -2.5125 36107TIP3 OH273425 2.203 1.422 12.326 -0.0319 -0.3431 -0.3924 36107TIP3 H173426 2.147 1.346 12.340 0.3207 -0.5907 -0.3065 36107TIP3 H273427 2.265 1.394 12.259 -0.2636 0.0640 -0.7848 36108TIP3 OH273428 9.123 5.318 14.198 -0.1279 0.4139 -0.6689 36108TIP3 H173429 9.049 5.274 14.157 -0.6108 0.3044 0.2939 36108TIP3 H273430 9.145 5.263 0.040 0.1903 1.0477 -0.2853 36109TIP3 OH273431 11.894 9.325 13.040 -0.3539 0.7209 -0.8362 36109TIP3 H173432 11.915 9.418 13.048 -0.8528 0.7917 -0.2987 36109TIP3 H273433 11.978 9.281 13.044 -0.0876 1.1634 -1.3761 36110TIP3 OH273434 1.687 11.420 4.672 -0.0395 -0.1943 0.2421 36110TIP3 H173435 1.664 11.440 4.763 0.9926 1.0166 0.2537 36110TIP3 H273436 1.643 11.337 4.655 0.3003 -0.7954 2.0663 36111TIP3 OH273437 2.983 0.867 10.423 -0.6405 0.4815 0.6546 36111TIP3 H173438 2.972 0.783 10.378 -3.8287 1.0093 0.2437 36111TIP3 H273439 3.029 0.922 10.360 -0.7485 -0.2262 -0.0671 36112TIP3 OH273440 11.888 7.562 8.692 0.0430 -0.3366 -0.2663 36112TIP3 H173441 11.818 7.497 8.684 1.2257 -2.0502 2.1448 36112TIP3 H273442 11.845 7.638 8.731 -0.7512 -0.8030 -0.1944 36113TIP3 OH273443 4.679 6.480 14.007 -0.4754 -0.2822 0.1288 36113TIP3 H173444 4.745 6.431 13.959 -0.5280 0.3016 -0.5423 36113TIP3 H273445 4.624 6.412 14.047 1.2975 -0.8188 1.8507 36114TIP3 OH273446 7.145 11.638 9.431 0.2750 -0.2130 -0.4813 36114TIP3 H173447 7.120 11.657 9.522 0.4603 -0.4295 -0.3852 36114TIP3 H273448 7.150 11.724 9.390 -0.9579 -0.1766 -0.5964 36115TIP3 OH273449 9.231 4.330 3.243 0.3732 -0.1539 0.4190 36115TIP3 H173450 9.190 4.253 3.282 -2.0596 0.9964 0.3125 36115TIP3 H273451 9.232 4.311 3.149 -0.3679 -0.0220 0.3764 36116TIP3 OH273452 5.722 2.063 12.713 0.3404 -0.3781 0.2502 36116TIP3 H173453 5.778 2.091 12.641 0.8171 0.1649 0.8170 36116TIP3 H273454 5.768 1.989 12.752 1.1327 0.5826 1.2368 36117TIP3 OH273455 11.731 7.075 9.392 0.2320 0.0513 0.4266 36117TIP3 H173456 11.679 7.087 9.472 0.5326 -0.6021 0.7275 36117TIP3 H273457 11.678 7.017 9.337 0.5355 -0.4352 0.6404 36118TIP3 OH273458 7.606 6.157 0.232 0.0400 -0.1493 0.3148 36118TIP3 H173459 7.559 6.199 0.304 0.4579 -0.6399 0.8756 36118TIP3 H273460 7.697 6.156 0.259 0.1637 -0.5772 -0.1005 36119TIP3 OH273461 9.090 8.411 1.129 0.0452 0.5612 0.3340 36119TIP3 H173462 9.061 8.500 1.111 1.6842 1.0770 0.0686 36119TIP3 H273463 9.042 8.356 1.066 1.1682 1.6150 -1.5305 36120TIP3 OH273464 2.544 11.222 10.059 -0.3402 -0.3756 0.3587 36120TIP3 H173465 2.562 11.310 10.026 0.1086 -0.2431 0.9375 36120TIP3 H273466 2.511 11.236 10.148 -3.2869 -0.6082 -0.5996 36121TIP3 OH273467 5.063 4.010 12.170 -0.1482 0.2434 -0.1633 36121TIP3 H173468 5.087 4.008 12.262 -0.0467 -0.3141 -0.1962 36121TIP3 H273469 5.006 4.086 12.161 -0.0489 0.3791 0.3278 36122TIP3 OH273470 1.157 4.040 11.852 0.4351 -0.2669 0.2291 36122TIP3 H173471 1.133 4.000 11.768 0.8386 0.9429 -0.4843 36122TIP3 H273472 1.215 3.976 11.892 0.5554 -0.6961 -0.5902 36123TIP3 OH273473 3.462 12.099 0.110 -0.4643 0.0825 -0.3630 36123TIP3 H173474 3.445 12.048 0.190 0.9294 -0.8094 -0.5967 36123TIP3 H273475 3.557 12.098 0.101 -0.5823 0.3618 -1.9054 36124TIP3 OH273476 2.825 0.567 11.248 0.4484 0.4516 -0.4987 36124TIP3 H173477 2.764 0.594 11.317 0.5910 -2.2900 0.8416 36124TIP3 H273478 2.769 0.533 11.178 0.3506 -0.7619 0.1414 36125TIP3 OH273479 9.746 5.379 1.283 0.3289 -0.2268 0.2796 36125TIP3 H173480 9.656 5.353 1.304 0.7808 0.0331 2.8515 36125TIP3 H273481 9.795 5.297 1.285 0.4149 -0.1709 0.5441 36126TIP3 OH273482 1.347 11.923 0.443 0.5196 0.1179 0.5708 36126TIP3 H173483 1.260 11.937 0.479 0.5853 -0.7380 1.1095 36126TIP3 H273484 1.364 12.000 0.389 -0.2318 0.6837 1.1204 36127TIP3 OH273485 3.529 11.841 10.503 0.4952 -0.0134 -0.7011 36127TIP3 H173486 3.505 11.799 10.586 -0.4310 -0.5529 -1.2112 36127TIP3 H273487 3.621 11.820 10.491 0.3362 -0.9503 -0.3757 36128TIP3 OH273488 1.506 9.667 12.329 -0.3493 -0.3859 0.1615 36128TIP3 H173489 1.513 9.757 12.300 -0.2825 0.0447 1.4420 36128TIP3 H273490 1.496 9.673 12.424 -2.2502 -1.6268 0.0959 36129TIP3 OH273491 11.560 1.042 0.311 -0.4865 0.1780 -0.4173 36129TIP3 H173492 11.498 1.063 0.381 -1.3530 -1.0129 -0.8072 36129TIP3 H273493 11.615 0.973 0.348 -0.1354 0.4217 -0.4830 36130TIP3 OH273494 1.108 4.093 1.266 0.0089 0.4600 -0.5733 36130TIP3 H173495 1.175 4.024 1.266 0.6664 1.0714 0.5014 36130TIP3 H273496 1.026 4.047 1.252 0.2672 -0.7541 1.5617 36131TIP3 OH273497 3.350 2.141 12.034 -0.0983 -0.3967 -0.6967 36131TIP3 H173498 3.377 2.057 12.069 -1.6244 -0.9718 -0.7990 36131TIP3 H273499 3.294 2.119 11.959 -1.4027 0.6466 -0.0816 36132TIP3 OH273500 10.515 7.102 9.991 0.2536 0.3004 -0.0697 36132TIP3 H173501 10.561 7.143 10.064 1.0355 -0.2223 -0.2644 36132TIP3 H273502 10.435 7.155 9.982 -0.2188 -0.0435 1.6180 36133TIP3 OH273503 3.528 5.595 9.233 -0.3690 0.4169 0.3163 36133TIP3 H173504 3.505 5.512 9.276 -1.6611 1.0407 0.8945 36133TIP3 H273505 3.520 5.577 9.140 -0.5986 -0.1182 0.4340 36134TIP3 OH273506 0.602 1.049 11.634 0.5910 -0.0105 -0.2715 36134TIP3 H173507 0.525 1.080 11.585 0.7591 -0.1890 -0.6577 36134TIP3 H273508 0.566 0.998 11.706 0.3425 -0.1303 -0.4759 36135TIP3 OH273509 8.914 2.947 1.889 -0.2983 0.1511 0.6485 36135TIP3 H173510 8.832 2.995 1.882 0.2666 1.0747 0.2223 36135TIP3 H273511 8.914 2.912 1.978 -1.3171 -0.1871 0.5324 36136TIP3 OH273512 10.750 10.768 3.505 -0.1723 -0.3313 0.6458 36136TIP3 H173513 10.697 10.775 3.426 -0.9559 -2.5075 0.9215 36136TIP3 H273514 10.702 10.818 3.571 -0.0475 0.6106 0.0509 36137TIP3 OH273515 2.826 3.583 2.305 0.5322 0.2031 -0.2042 36137TIP3 H173516 2.890 3.571 2.375 0.6155 -1.5278 -0.5303 36137TIP3 H273517 2.869 3.642 2.243 2.0564 -1.2633 -0.6328 36138TIP3 OH273518 2.413 3.679 1.194 -0.4712 0.5131 0.4338 36138TIP3 H173519 2.362 3.744 1.241 -2.0249 -0.1363 -0.2803 36138TIP3 H273520 2.363 3.598 1.202 0.3351 -0.1043 -0.4858 36139TIP3 OH273521 11.941 4.290 13.022 0.5127 -0.5032 0.0362 36139TIP3 H173522 11.910 4.218 12.966 0.4978 -1.4677 1.2269 36139TIP3 H273523 11.863 4.318 13.069 0.0626 1.7473 -1.8915 36140TIP3 OH273524 3.989 2.041 12.396 -0.5718 0.0355 0.1043 36140TIP3 H173525 3.944 1.999 12.324 -0.1283 -0.0034 -0.1514 36140TIP3 H273526 3.991 1.975 12.465 -0.5401 -0.1044 -0.0309 36141TIP3 OH273527 9.571 0.997 3.905 -0.0891 -0.3292 -0.1296 36141TIP3 H173528 9.642 0.957 3.955 1.3255 3.1355 0.9692 36141TIP3 H273529 9.613 1.030 3.826 -1.1148 -0.7992 -0.8861 36142TIP3 OH273530 1.002 9.222 0.711 0.2299 0.1132 -0.1387 36142TIP3 H173531 1.089 9.187 0.692 0.8971 1.3310 0.5701 36142TIP3 H273532 1.018 9.301 0.763 -1.2738 0.6971 -0.4994 36143TIP3 OH273533 5.726 5.523 11.455 0.5027 -0.1816 0.0261 36143TIP3 H173534 5.686 5.528 11.542 -1.7044 0.4093 -0.9564 36143TIP3 H273535 5.810 5.479 11.470 -0.4723 -1.4598 2.2274 36144TIP3 OH273536 10.867 6.004 10.331 -0.6137 0.2419 0.0520 36144TIP3 H173537 10.801 6.028 10.396 0.0781 0.3150 0.7494 36144TIP3 H273538 10.862 5.908 10.326 -1.2998 0.2979 -0.4841 36145TIP3 OH273539 11.371 12.167 4.265 0.0472 -0.1876 0.2164 36145TIP3 H173540 11.394 12.119 4.345 0.4198 1.1227 0.9353 36145TIP3 H273541 11.411 12.117 4.194 2.3077 0.1732 1.1357 36146TIP3 OH273542 4.601 4.564 12.667 0.6158 0.5133 0.0530 36146TIP3 H173543 4.664 4.494 12.683 -0.1920 -1.2973 -3.5895 36146TIP3 H273544 4.515 4.524 12.682 0.0847 0.1618 -3.1455 36147TIP3 OH273545 1.870 10.598 2.801 0.1221 0.5894 0.1923 36147TIP3 H173546 1.879 10.689 2.773 -0.7465 1.3215 2.0846 36147TIP3 H273547 1.785 10.595 2.845 0.1522 -1.1402 0.2164 36148TIP3 OH273548 4.859 11.140 10.751 0.1832 -0.2714 -0.7262 36148TIP3 H173549 4.889 11.228 10.775 -0.5000 -0.7140 2.1731 36148TIP3 H273550 4.936 11.084 10.762 -0.0609 -0.4331 0.2078 36149TIP3 OH273551 5.006 6.730 2.873 0.4607 -0.4278 -0.1520 36149TIP3 H173552 4.944 6.749 2.943 -0.2999 -1.7483 -0.4388 36149TIP3 H273553 5.090 6.764 2.906 -0.1860 0.3857 0.7096 36150TIP3 OH273554 9.653 8.284 2.404 -0.1971 -1.1604 0.4647 36150TIP3 H173555 9.607 8.237 2.333 -0.2617 0.5638 -0.6965 36150TIP3 H273556 9.619 8.373 2.399 -0.3127 -1.0090 2.8163 36151TIP3 OH273557 3.989 8.317 3.677 0.0538 0.2658 -0.2142 36151TIP3 H173558 3.923 8.282 3.617 1.4606 -3.6046 0.1812 36151TIP3 H273559 4.066 8.330 3.623 0.1620 0.7916 0.0598 36152TIP3 OH273560 2.513 0.609 13.819 0.3201 0.9737 0.0646 36152TIP3 H173561 2.584 0.619 13.756 1.2168 2.6544 1.2557 36152TIP3 H273562 2.483 0.698 13.836 -1.4085 0.3759 0.3724 36153TIP3 OH273563 8.717 8.676 10.947 -0.1573 -0.4854 0.3063 36153TIP3 H173564 8.703 8.662 11.041 -1.2852 0.5011 0.3078 36153TIP3 H273565 8.810 8.699 10.940 -0.4393 1.1563 1.4285 36154TIP3 OH273566 3.661 6.290 0.929 0.3426 -0.2146 0.2099 36154TIP3 H173567 3.638 6.198 0.917 1.4468 -0.5473 0.4887 36154TIP3 H273568 3.755 6.294 0.909 0.2570 0.9080 -0.0653 36155TIP3 OH273569 3.830 5.775 14.229 0.1416 0.4439 -0.2782 36155TIP3 H173570 3.853 5.692 0.040 2.2191 0.5454 -1.0823 36155TIP3 H273571 3.743 5.759 14.193 -1.0965 -0.1145 2.6239 36156TIP3 OH273572 3.107 9.354 11.970 -0.3013 0.3223 -0.1760 36156TIP3 H173573 3.133 9.439 12.005 0.7970 0.2166 -0.6990 36156TIP3 H273574 3.051 9.374 11.896 2.0729 0.7113 -1.9964 36157TIP3 OH273575 8.997 4.216 11.441 -0.2106 -0.7383 -0.2313 36157TIP3 H173576 9.036 4.280 11.501 0.1963 -0.9306 -0.2915 36157TIP3 H273577 9.066 4.153 11.424 0.6423 0.7640 -3.0612 36158TIP3 OH273578 9.442 3.813 11.142 -0.2909 0.7918 -0.1740 36158TIP3 H173579 9.469 3.895 11.100 0.6952 0.6301 0.1185 36158TIP3 H273580 9.389 3.842 11.217 -1.2886 1.1040 -0.9902 36159TIP3 OH273581 2.594 0.899 3.133 -0.0804 0.0171 -0.8024 36159TIP3 H173582 2.513 0.877 3.086 -0.2251 1.2060 -1.1431 36159TIP3 H273583 2.653 0.826 3.114 -1.7702 -2.0688 1.2959 36160TIP3 OH273584 6.735 4.963 2.937 -0.9821 0.2215 -0.5408 36160TIP3 H173585 6.643 4.942 2.953 -0.4338 -0.7644 1.5902 36160TIP3 H273586 6.783 4.885 2.965 0.5399 0.7588 -1.5118 36161TIP3 OH273587 4.458 5.432 1.379 -0.0283 -0.4979 0.5181 36161TIP3 H173588 4.475 5.389 1.463 -0.9052 -0.0081 0.9619 36161TIP3 H273589 4.451 5.525 1.401 2.3898 0.0011 -0.4971 36162TIP3 OH273590 10.632 7.291 10.223 0.7645 -0.3528 0.1414 36162TIP3 H173591 10.547 7.307 10.266 -0.3175 -2.8735 -0.8584 36162TIP3 H273592 10.630 7.349 10.146 0.0346 -0.2426 0.2267 36163TIP3 OH273593 11.368 10.781 14.197 -0.1806 -0.3839 -0.0421 36163TIP3 H173594 11.283 10.738 14.210 -0.9339 0.8763 -0.5573 36163TIP3 H273595 11.370 10.850 0.030 -1.0087 1.6237 -1.9819 36164TIP3 OH273596 3.506 3.803 0.773 0.4362 0.0172 -0.1396 36164TIP3 H173597 3.508 3.854 0.854 0.4617 -0.7602 0.3557 36164TIP3 H273598 3.509 3.869 0.704 2.7734 0.6452 0.4561 36165TIP3 OH273599 0.880 9.181 3.022 -0.1232 -0.1266 0.3726 36165TIP3 H173600 0.922 9.225 3.095 -0.2329 -0.1555 0.4531 36165TIP3 H273601 0.952 9.156 2.964 0.1034 -1.2389 1.0863 36166TIP3 OH273602 1.974 4.473 0.010 -0.1528 -0.2807 -0.0463 36166TIP3 H173603 1.920 4.445 14.169 0.2496 0.5098 -0.6535 36166TIP3 H273604 1.926 4.547 0.048 -0.5539 -0.9332 0.7304 36167TIP3 OH273605 8.283 3.722 0.838 0.6279 -0.1810 -0.0749 36167TIP3 H173606 8.338 3.723 0.917 1.2818 -1.4455 -0.4870 36167TIP3 H273607 8.248 3.811 0.833 1.2623 0.1742 1.1604 36168TIP3 OH273608 10.699 8.306 14.219 0.4210 0.1750 0.3215 36168TIP3 H173609 10.691 8.399 14.196 1.3014 0.3586 0.7137 36168TIP3 H273610 10.641 8.261 14.157 -0.1012 0.9904 0.1981 36169TIP3 OH273611 4.217 1.428 9.525 0.2931 0.2785 0.2043 36169TIP3 H173612 4.292 1.487 9.515 1.6962 -1.5029 -0.4551 36169TIP3 H273613 4.202 1.394 9.436 1.0380 -2.0463 0.9002 36170TIP3 OH273614 5.288 1.473 10.409 -0.0594 -0.5061 -0.4566 36170TIP3 H173615 5.350 1.541 10.383 -1.2688 1.0417 0.5937 36170TIP3 H273616 5.293 1.409 10.338 2.6608 -0.4228 -0.4470 36171TIP3 OH273617 8.710 3.433 8.721 -0.3529 0.0513 0.5001 36171TIP3 H173618 8.736 3.395 8.805 -0.9866 -1.5164 0.0237 36171TIP3 H273619 8.688 3.524 8.741 -0.1563 -0.1976 1.9509 36172TIP3 OH273620 9.985 9.104 9.883 0.0622 -1.0273 -0.1451 36172TIP3 H173621 9.965 9.030 9.825 1.3855 -0.7127 -1.0469 36172TIP3 H273622 9.958 9.181 9.834 -1.6260 -0.8804 0.9291 36173TIP3 OH273623 3.614 3.503 4.176 0.1711 -0.2225 0.2842 36173TIP3 H173624 3.593 3.554 4.097 -0.8218 -0.5954 0.2876 36173TIP3 H273625 3.691 3.546 4.213 0.6211 -0.0177 -0.8638 36174TIP3 OH273626 10.093 1.428 12.463 -0.7212 0.2407 -0.7165 36174TIP3 H173627 10.064 1.497 12.404 -1.8895 0.7176 0.3651 36174TIP3 H273628 10.095 1.469 12.549 -0.8231 -0.8952 -0.1455 36175TIP3 OH273629 10.487 0.216 1.988 0.1680 -0.1784 -0.2080 36175TIP3 H173630 10.426 0.145 2.005 -0.2279 0.5797 1.7536 36175TIP3 H273631 10.572 0.182 2.016 0.2624 -0.4302 -0.7885 36176TIP3 OH273632 9.208 11.075 9.560 0.1014 -0.3725 -0.6022 36176TIP3 H173633 9.153 11.041 9.631 -0.9764 -0.3717 -1.4023 36176TIP3 H273634 9.195 11.012 9.489 -1.1462 1.1370 -1.7790 36177TIP3 OH273635 5.810 9.839 11.597 0.1681 0.5036 -0.0809 36177TIP3 H173636 5.815 9.824 11.692 0.1589 1.0136 0.0029 36177TIP3 H273637 5.865 9.915 11.582 0.5084 0.1718 -0.5514 36178TIP3 OH273638 10.233 8.811 3.468 -0.2419 -0.0891 -0.4329 36178TIP3 H173639 10.161 8.769 3.515 -0.6937 0.5271 -0.5558 36178TIP3 H273640 10.272 8.870 3.532 0.5704 -0.8790 -0.1746 36179TIP3 OH273641 0.311 3.333 4.651 -0.6481 0.5121 -0.2794 36179TIP3 H173642 0.295 3.370 4.738 -1.3497 -0.9729 0.2444 36179TIP3 H273643 0.320 3.239 4.665 0.3184 0.3554 -1.6827 36180TIP3 OH273644 9.502 0.687 10.163 0.5608 0.1627 0.3610 36180TIP3 H173645 9.539 0.750 10.224 1.1906 0.3621 -0.2034 36180TIP3 H273646 9.568 0.617 10.158 0.2216 -0.1653 0.3976 36181TIP3 OH273647 5.591 7.221 4.633 0.1985 0.4465 -0.1936 36181TIP3 H173648 5.591 7.164 4.710 0.5993 -0.0857 -0.5798 36181TIP3 H273649 5.671 7.272 4.641 -0.5702 1.5790 0.5886 36182TIP3 OH273650 12.121 9.431 11.486 -0.0915 0.0348 0.2382 36182TIP3 H173651 12.176 9.501 11.450 0.7468 -0.4270 0.5894 36182TIP3 H273652 12.043 9.476 11.519 0.1744 0.7290 -0.0672 36183TIP3 OH273653 10.041 11.545 11.403 0.0709 0.1892 -0.5280 36183TIP3 H173654 9.948 11.527 11.390 0.2251 -0.8549 -0.2394 36183TIP3 H273655 10.055 11.627 11.356 -0.5662 -0.6654 -2.3097 36184TIP3 OH273656 8.185 11.611 0.919 -0.0685 0.2857 -0.2914 36184TIP3 H173657 8.279 11.626 0.917 -0.2612 1.5177 -1.1736 36184TIP3 H273658 8.162 11.610 1.012 0.6857 0.8580 -0.0937 36185TIP3 OH273659 3.861 6.793 11.660 0.4220 0.3718 0.3119 36185TIP3 H173660 3.896 6.849 11.729 -0.5113 0.3051 0.8503 36185TIP3 H273661 3.900 6.707 11.675 0.0779 0.3124 0.8703 36186TIP3 OH273662 6.826 7.935 12.818 -0.6564 -0.3483 0.3703 36186TIP3 H173663 6.881 7.906 12.892 -0.5990 -0.9111 0.1153 36186TIP3 H273664 6.752 7.874 12.819 -1.7902 0.9617 1.2863 36187TIP3 OH273665 8.542 4.853 10.150 0.1345 -0.7460 0.3742 36187TIP3 H173666 8.469 4.817 10.201 -0.2176 0.5549 0.8028 36187TIP3 H273667 8.618 4.805 10.181 -0.3758 -1.3863 0.6732 36188TIP3 OH273668 0.248 3.897 3.392 0.3409 0.0040 0.6251 36188TIP3 H173669 0.306 3.930 3.460 1.0727 1.8244 -0.7913 36188TIP3 H273670 0.159 3.917 3.424 0.6809 1.0861 0.9385 36189TIP3 OH273671 1.499 2.344 10.164 0.0043 -0.2384 -0.6155 36189TIP3 H173672 1.485 2.302 10.079 0.8679 0.2659 -1.0243 36189TIP3 H273673 1.586 2.384 10.156 -0.1209 0.2349 0.3325 36190TIP3 OH273674 10.687 8.448 13.769 -0.3135 0.6376 0.0316 36190TIP3 H173675 10.610 8.391 13.775 1.0032 -1.1564 1.3644 36190TIP3 H273676 10.653 8.536 13.780 -2.1508 -0.1143 0.8276 36191TIP3 OH273677 11.229 4.883 12.655 0.5212 -0.6686 -0.1928 36191TIP3 H173678 11.320 4.875 12.682 0.7961 2.2208 0.0036 36191TIP3 H273679 11.186 4.926 12.729 -0.2810 0.8553 -1.4839 36192TIP3 OH273680 2.449 1.341 11.883 -0.3155 -0.1167 -0.2562 36192TIP3 H173681 2.417 1.252 11.867 1.2638 -0.8904 0.6171 36192TIP3 H273682 2.406 1.394 11.816 -1.2400 -1.5458 -0.8503 36193TIP3 OH273683 12.169 1.629 4.598 0.0796 -0.3229 -0.7929 36193TIP3 H173684 12.092 1.660 4.647 0.2447 -1.3964 0.1826 36193TIP3 H273685 12.177 1.536 4.621 1.9627 -0.1289 -0.4592 36194TIP3 OH273686 3.732 6.690 10.623 0.2829 -0.1979 0.4465 36194TIP3 H173687 3.738 6.754 10.551 -0.6588 -1.4398 -0.7925 36194TIP3 H273688 3.816 6.646 10.623 0.8355 0.8103 1.1198 36195TIP3 OH273689 4.219 4.738 4.392 -0.7154 0.4835 -0.3225 36195TIP3 H173690 4.152 4.737 4.461 0.0201 -1.8304 0.4590 36195TIP3 H273691 4.301 4.755 4.438 -0.5309 1.6354 -1.0389 36196TIP3 OH273692 11.089 4.368 3.758 0.3956 0.2386 -0.0173 36196TIP3 H173693 11.076 4.450 3.709 -1.4831 0.2306 0.3744 36196TIP3 H273694 11.080 4.300 3.692 -1.6942 0.2465 0.1885 36197TIP3 OH273695 8.986 7.067 13.561 -0.3151 0.1298 0.3259 36197TIP3 H173696 8.929 7.132 13.603 -1.3069 0.0200 -0.7942 36197TIP3 H273697 8.947 7.053 13.475 0.8604 -0.6999 -0.0983 36198TIP3 OH273698 1.359 8.636 2.497 0.5660 0.0472 0.0637 36198TIP3 H173699 1.398 8.573 2.558 2.3650 1.2329 0.2265 36198TIP3 H273700 1.427 8.703 2.485 -0.7572 1.2460 -1.1621 36199TIP3 OH273701 0.086 6.325 0.205 -0.2214 -0.6948 0.3864 36199TIP3 H173702 0.035 6.367 0.136 -1.0919 -1.0113 0.8216 36199TIP3 H273703 0.119 6.398 0.258 2.2607 -0.2800 -1.5079 36200TIP3 OH273704 1.791 11.195 2.545 0.2380 0.0731 -0.7230 36200TIP3 H173705 1.727 11.178 2.476 0.1233 0.2279 -0.6559 36200TIP3 H273706 1.870 11.149 2.516 0.8849 1.9113 -2.0391 36201TIP3 OH273707 8.804 5.459 2.629 -0.0287 -0.1956 -0.1626 36201TIP3 H173708 8.712 5.472 2.650 0.0834 0.1865 0.1135 36201TIP3 H273709 8.849 5.476 2.712 0.3424 0.2875 -0.4595 36202TIP3 OH273710 3.039 8.788 9.309 -0.1760 0.1570 0.2069 36202TIP3 H173711 3.113 8.775 9.369 -0.4457 0.2552 0.5672 36202TIP3 H273712 3.028 8.703 9.267 2.2213 0.9430 -2.3094 36203TIP3 OH273713 8.289 3.494 3.306 0.7479 -0.0863 -0.4085 36203TIP3 H173714 8.300 3.543 3.224 -0.4628 1.5675 0.3763 36203TIP3 H273715 8.326 3.551 3.373 0.6250 -0.8910 0.3578 36204TIP3 OH273716 0.728 10.682 0.486 0.2715 0.0005 -0.6104 36204TIP3 H173717 0.648 10.662 0.535 0.7915 -0.5021 0.0553 36204TIP3 H273718 0.712 10.647 0.398 0.0493 -0.7640 -0.2712 36205TIP3 OH273719 11.650 6.394 14.087 0.3691 0.1304 0.2423 36205TIP3 H173720 11.632 6.488 14.094 0.1326 0.0926 0.1587 36205TIP3 H273721 11.625 6.372 13.997 2.0561 0.3338 -0.3115 36206TIP3 OH273722 9.266 1.301 13.617 -0.1215 -0.3391 -0.6933 36206TIP3 H173723 9.256 1.255 13.700 -1.2155 -0.0700 -0.6554 36206TIP3 H273724 9.191 1.361 13.614 0.4361 0.3321 -1.4370 36207TIP3 OH273725 0.005 5.211 10.995 -0.0031 0.2600 -0.0992 36207TIP3 H173726 12.236 5.280 11.054 -1.3796 -0.6512 0.2952 36207TIP3 H273727 12.188 5.160 10.974 1.0769 -1.5881 0.1330 36208TIP3 OH273728 0.197 4.455 11.606 0.5228 -0.1062 0.1300 36208TIP3 H173729 0.130 4.394 11.636 -0.5114 1.7717 1.8310 36208TIP3 H273730 0.148 4.522 11.558 1.5286 -0.0556 -0.8745 36209TIP3 OH273731 11.256 3.777 1.745 -0.5035 -0.2255 -0.8964 36209TIP3 H173732 11.220 3.866 1.747 2.5732 1.1269 0.1994 36209TIP3 H273733 11.325 3.781 1.679 0.2682 -1.5468 -0.1973 36210TIP3 OH273734 6.661 0.008 12.006 -0.0329 0.2554 0.5482 36210TIP3 H173735 6.572 0.019 12.039 -0.3590 -2.1331 0.6101 36210TIP3 H273736 6.705 12.216 12.072 1.6143 1.7825 0.7403 36211TIP3 OH273737 2.820 0.644 12.851 0.6286 -0.0614 0.0923 36211TIP3 H173738 2.907 0.665 12.884 -0.3341 2.0684 1.5171 36211TIP3 H273739 2.807 0.703 12.777 0.5593 -0.6822 -0.3955 36212TIP3 OH273740 0.823 7.113 1.100 -0.2627 -0.2056 0.2286 36212TIP3 H173741 0.904 7.126 1.150 -0.3380 -1.1160 0.6038 36212TIP3 H273742 0.835 7.166 1.022 0.3984 0.2300 0.6106 36213TIP3 OH273743 10.280 0.501 13.240 -1.1093 0.4205 0.3710 36213TIP3 H173744 10.191 0.499 13.276 -1.4314 -0.9732 -0.4140 36213TIP3 H273745 10.267 0.511 13.146 -0.6114 -2.5776 -0.1095 36214TIP3 OH273746 4.213 5.641 9.391 0.2360 -0.1178 0.4273 36214TIP3 H173747 4.157 5.692 9.333 -0.6566 -0.7203 0.7391 36214TIP3 H273748 4.152 5.592 9.446 1.0323 0.9117 2.3274 36215TIP3 OH273749 1.582 11.677 0.014 0.3461 0.1577 0.0499 36215TIP3 H173750 1.595 11.638 0.101 1.3222 1.8627 0.7208 36215TIP3 H273751 1.489 11.700 0.012 0.5514 1.1991 1.1608 36216TIP3 OH273752 8.186 5.419 12.668 0.2217 0.3233 -0.1942 36216TIP3 H173753 8.129 5.417 12.592 -1.0168 -0.4557 0.7169 36216TIP3 H273754 8.223 5.332 12.673 0.3240 0.3800 0.0677 36217TIP3 OH273755 10.794 0.631 13.469 0.5349 0.6260 0.5100 36217TIP3 H173756 10.822 0.722 13.482 -0.5841 0.7678 2.1267 36217TIP3 H273757 10.758 0.630 13.380 1.9317 1.3690 -0.1117 36218TIP3 OH273758 5.910 8.806 3.552 0.4181 0.4175 0.6506 36218TIP3 H173759 5.823 8.842 3.572 -0.7966 -2.1925 0.3846 36218TIP3 H273760 5.931 8.841 3.465 -2.6086 -2.5648 -1.5051 36219TIP3 OH273761 9.408 7.476 4.089 -0.6877 -0.0663 -0.0005 36219TIP3 H173762 9.355 7.556 4.093 1.6751 1.5546 3.2074 36219TIP3 H273763 9.480 7.497 4.030 -0.4922 -0.1486 0.2088 36220TIP3 OH273764 9.138 1.875 12.476 0.4646 -0.2911 0.1992 36220TIP3 H173765 9.146 1.912 12.563 -1.4693 -1.7620 1.0964 36220TIP3 H273766 9.212 1.815 12.468 1.3798 0.7962 0.2774 36221TIP3 OH273767 11.266 5.027 2.664 -0.2402 0.0526 -0.0997 36221TIP3 H173768 11.297 5.106 2.708 0.6868 -0.0846 -0.4721 36221TIP3 H273769 11.171 5.038 2.658 -0.3955 0.1342 1.8147 36222TIP3 OH273770 9.238 2.410 12.471 -0.6734 -0.1846 0.1081 36222TIP3 H173771 9.278 2.491 12.439 0.8871 -1.3112 -0.9313 36222TIP3 H273772 9.197 2.371 12.393 0.3769 -1.3842 0.1263 36223TIP3 OH273773 3.576 3.916 11.418 -0.7126 -0.1379 -0.7608 36223TIP3 H173774 3.490 3.923 11.458 -0.4583 -0.1114 -0.2035 36223TIP3 H273775 3.637 3.922 11.492 -0.2554 -0.8268 -1.0716 36224TIP3 OH273776 7.380 6.960 0.565 0.0535 -0.3961 0.3907 36224TIP3 H173777 7.433 7.036 0.589 1.1659 0.1395 -3.1766 36224TIP3 H273778 7.444 6.894 0.538 -0.9548 -0.7979 -1.1705 36225TIP3 OH273779 5.302 7.464 0.975 -0.3235 -0.1243 0.4532 36225TIP3 H173780 5.268 7.496 0.891 -1.7679 0.4146 1.1950 36225TIP3 H273781 5.278 7.532 1.037 -0.0482 -0.9151 1.4507 36226TIP3 OH273782 11.841 4.620 13.332 0.2437 -0.5142 -0.3323 36226TIP3 H173783 11.882 4.697 13.293 -1.5816 2.0995 2.4584 36226TIP3 H273784 11.887 4.607 13.414 -2.5674 0.9113 1.6374 36227TIP3 OH273785 4.870 3.706 2.844 0.3484 0.3083 -0.5707 36227TIP3 H173786 4.873 3.797 2.817 -0.4947 0.8147 0.8919 36227TIP3 H273787 4.954 3.691 2.888 0.1817 0.6312 -0.1294 36228TIP3 OH273788 4.650 0.191 3.677 0.0070 0.0963 -0.4384 36228TIP3 H173789 4.608 0.268 3.640 -1.7697 -1.4031 -1.7211 36228TIP3 H273790 4.744 0.205 3.660 -0.1027 2.5408 0.5906 36229TIP3 OH273791 1.905 0.520 11.486 0.6841 -0.3582 0.0497 36229TIP3 H173792 1.975 0.569 11.442 -0.1193 -0.4610 -1.4255 36229TIP3 H273793 1.826 0.542 11.436 -0.1641 -1.0272 1.0597 36230TIP3 OH273794 0.248 10.643 2.534 -0.0890 0.0413 -0.2602 36230TIP3 H173795 0.238 10.645 2.629 -1.9811 -0.0905 -0.4208 36230TIP3 H273796 0.338 10.672 2.519 -0.2771 1.7180 1.4794 36231TIP3 OH273797 7.409 1.923 13.360 -0.4731 0.1896 -0.4417 36231TIP3 H173798 7.376 2.006 13.328 -1.1130 -0.1269 -0.6210 36231TIP3 H273799 7.372 1.857 13.301 -1.0774 -0.3356 0.4858 36232TIP3 OH273800 11.507 9.684 0.155 0.5780 0.1282 0.0662 36232TIP3 H173801 11.456 9.723 0.084 0.3169 0.1435 0.2569 36232TIP3 H273802 11.530 9.758 0.212 -2.0891 -0.2362 1.8030 36233TIP3 OH273803 3.701 5.812 10.424 -0.0268 0.1219 -0.2976 36233TIP3 H173804 3.778 5.757 10.411 1.2532 1.2008 2.1996 36233TIP3 H273805 3.651 5.768 10.493 1.2033 2.1251 2.0076 36234TIP3 OH273806 8.623 1.761 4.307 -0.2748 0.0159 -0.3675 36234TIP3 H173807 8.550 1.802 4.353 -0.7772 -1.6332 0.3872 36234TIP3 H273808 8.636 1.677 4.352 0.7478 -0.6350 -1.7859 36235TIP3 OH273809 5.577 3.052 3.310 -0.0220 0.4853 0.1058 36235TIP3 H173810 5.485 3.078 3.311 -0.8099 -1.9294 2.8258 36235TIP3 H273811 5.583 2.989 3.239 -0.7437 -0.1507 0.5984 36236TIP3 OH273812 9.358 4.921 0.177 0.1506 0.6120 -0.0692 36236TIP3 H173813 9.423 4.941 0.244 -1.3787 0.2395 1.6090 36236TIP3 H273814 9.389 4.840 0.136 -0.3850 -0.9192 2.3584 36237TIP3 OH273815 4.738 10.436 13.023 -0.2061 -0.1211 0.5074 36237TIP3 H173816 4.686 10.372 13.072 -1.5970 -0.2055 -0.9607 36237TIP3 H273817 4.756 10.392 12.940 1.2542 0.3623 0.5449 36238TIP3 OH273818 4.869 3.276 10.671 -0.1085 0.3645 0.1490 36238TIP3 H173819 4.774 3.288 10.673 0.1446 3.1428 0.6403 36238TIP3 H273820 4.901 3.332 10.742 1.9274 -0.3168 -0.1620 36239TIP3 OH273821 7.364 11.756 3.515 -0.5867 0.2629 -0.3076 36239TIP3 H173822 7.388 11.694 3.446 -1.9041 -0.8220 0.1826 36239TIP3 H273823 7.443 11.810 3.526 0.3357 -0.8274 -1.2636 36240TIP3 OH273824 12.036 4.923 1.492 0.0567 -0.4346 -0.2297 36240TIP3 H173825 12.107 4.979 1.461 -0.3584 -0.3496 -1.0439 36240TIP3 H273826 12.006 4.965 1.573 0.8691 -0.4307 0.0853 36241TIP3 OH273827 6.069 8.720 11.017 -0.0771 -0.5181 0.1214 36241TIP3 H173828 6.091 8.702 10.926 0.6965 0.1053 0.1771 36241TIP3 H273829 6.023 8.641 11.047 -0.7895 -0.5360 -0.9447 36242TIP3 OH273830 3.662 8.626 2.781 -0.1117 0.4927 0.1283 36242TIP3 H173831 3.719 8.656 2.852 -0.0451 0.9749 -0.1227 36242TIP3 H273832 3.689 8.678 2.705 1.2374 -1.4497 -0.7932 36243TIP3 OH273833 6.260 10.330 14.224 0.0803 0.0702 -0.5904 36243TIP3 H173834 6.168 10.318 14.203 -0.0407 0.7431 -0.4760 36243TIP3 H273835 6.277 10.269 0.062 0.1365 -1.2109 -1.6578 36244TIP3 OH273836 4.686 5.462 11.538 -0.5520 0.2339 0.0837 36244TIP3 H173837 4.715 5.550 11.516 0.5319 -0.6635 -2.3886 36244TIP3 H273838 4.741 5.437 11.612 2.3779 0.0642 -1.9697 36245TIP3 OH273839 7.958 9.493 12.357 -0.5140 0.0395 -0.8082 36245TIP3 H173840 7.992 9.583 12.353 -1.1593 0.4147 1.0009 36245TIP3 H273841 8.023 9.441 12.310 1.0322 1.1479 -0.0081 36246TIP3 OH273842 4.165 1.341 1.669 0.1200 -0.4966 0.7712 36246TIP3 H173843 4.080 1.299 1.658 -0.0195 -0.3127 1.1431 36246TIP3 H273844 4.220 1.274 1.709 1.0268 -1.6577 -2.1065 36247TIP3 OH273845 4.498 3.514 0.477 0.5272 0.1569 0.4141 36247TIP3 H173846 4.537 3.445 0.424 -1.2447 -0.9712 0.4997 36247TIP3 H273847 4.491 3.476 0.565 1.4265 1.2181 0.9795 36248TIP3 OH273848 7.373 9.866 9.452 -0.1230 -0.1886 -0.5152 36248TIP3 H173849 7.381 9.787 9.399 3.1681 0.7202 -1.6357 36248TIP3 H273850 7.342 9.933 9.390 -2.8291 -0.4694 0.4098 36249TIP3 OH273851 0.283 11.175 0.222 -0.1951 -0.0238 -0.5901 36249TIP3 H173852 0.360 11.207 0.268 -0.5035 0.3653 -0.3411 36249TIP3 H273853 0.210 11.226 0.257 -0.5709 -0.3922 -0.8140 36250TIP3 OH273854 1.277 8.306 0.946 0.3065 -0.2884 0.2327 36250TIP3 H173855 1.334 8.264 0.882 0.4877 0.9251 -0.4422 36250TIP3 H273856 1.196 8.323 0.898 -0.1949 -0.9395 0.8433 36251TIP3 OH273857 1.044 4.455 14.209 0.3643 0.0426 0.9963 36251TIP3 H173858 0.982 4.459 14.136 0.8221 0.1415 0.6028 36251TIP3 H273859 1.010 4.518 0.039 1.0450 1.5030 -0.0141 36252TIP3 OH273860 8.375 4.772 14.129 0.2199 0.4686 -0.8950 36252TIP3 H173861 8.422 4.689 14.134 -0.4507 0.0911 -0.7625 36252TIP3 H273862 8.284 4.748 14.115 0.1023 1.2015 -1.4697 36253TIP3 OH273863 2.264 7.614 8.517 -0.3667 0.4263 0.2182 36253TIP3 H173864 2.347 7.652 8.488 -0.2896 -0.4847 -0.8247 36253TIP3 H273865 2.278 7.592 8.608 -0.0124 1.7562 0.5088 36254TIP3 OH273866 11.404 0.910 11.314 -0.3461 0.2563 0.2670 36254TIP3 H173867 11.311 0.928 11.307 -0.4362 -0.3988 -0.4183 36254TIP3 H273868 11.433 0.957 11.392 -1.1297 0.9286 0.1585 36255TIP3 OH273869 3.933 12.240 0.821 -0.4938 -0.0970 -0.1926 36255TIP3 H173870 3.891 0.040 0.881 -2.2067 -3.3674 2.2270 36255TIP3 H273871 3.942 0.028 0.739 -1.7789 3.2959 1.5301 36256TIP3 OH273872 7.180 9.207 2.269 0.4938 0.0038 0.2394 36256TIP3 H173873 7.261 9.223 2.221 -1.3478 0.6618 -2.9667 36256TIP3 H273874 7.173 9.280 2.330 1.2840 1.1872 -1.0253 36257TIP3 OH273875 7.477 9.706 13.181 -0.0482 -0.3561 0.2059 36257TIP3 H173876 7.390 9.738 13.155 0.8985 1.9737 -0.3059 36257TIP3 H273877 7.524 9.784 13.210 1.9565 -1.5394 0.3355 36258TIP3 OH273878 2.362 5.617 13.019 -0.1648 0.4292 -0.0376 36258TIP3 H173879 2.296 5.548 13.017 0.9309 -0.7491 1.5819 36258TIP3 H273880 2.341 5.668 13.097 0.0359 0.8896 -0.2803 36259TIP3 OH273881 8.048 0.131 0.920 -0.3819 1.1169 -0.1746 36259TIP3 H173882 8.137 0.143 0.886 -0.4710 -1.2402 -1.4845 36259TIP3 H273883 7.993 0.185 0.863 -0.0360 0.5247 -1.1137 36260TIP3 OH273884 8.480 11.623 0.808 0.6507 -0.2620 -0.1613 36260TIP3 H173885 8.523 11.682 0.746 -0.6637 -0.4768 -1.3202 36260TIP3 H273886 8.463 11.543 0.758 -0.5237 -0.4082 0.4367 36261TIP3 OH273887 5.809 10.261 0.653 0.0216 0.2075 -0.0269 36261TIP3 H173888 5.736 10.283 0.595 -1.0332 -2.5687 0.1230 36261TIP3 H273889 5.871 10.334 0.642 -1.7307 1.5258 -1.8715 36262TIP3 OH273890 2.285 12.148 1.881 -0.1583 0.0572 -0.8133 36262TIP3 H173891 2.354 12.135 1.816 -0.1533 0.9446 -1.0019 36262TIP3 H273892 2.330 12.176 1.960 -0.3206 1.0670 -1.0648 36263TIP3 OH273893 2.687 6.152 12.300 0.3812 -0.4461 0.2398 36263TIP3 H173894 2.610 6.205 12.279 0.9401 0.1755 -0.2663 36263TIP3 H273895 2.655 6.087 12.363 0.0968 1.7284 2.5008 36264TIP3 OH273896 0.052 4.841 4.912 0.3966 -0.6523 0.2818 36264TIP3 H173897 0.141 4.874 4.899 0.4403 -0.4709 0.9787 36264TIP3 H273898 0.023 4.885 4.992 -1.3641 1.5482 -1.4084 36265TIP3 OH273899 10.872 7.782 2.237 0.0642 0.2103 0.9135 36265TIP3 H173900 10.831 7.792 2.322 0.7394 -2.2904 1.6066 36265TIP3 H273901 10.930 7.707 2.246 1.0512 0.5783 -1.4350 36266TIP3 OH273902 2.042 6.024 10.393 -0.2896 -0.4635 0.4933 36266TIP3 H173903 1.990 6.099 10.363 1.4679 1.5002 2.0210 36266TIP3 H273904 2.120 6.064 10.433 1.5239 -3.1902 -0.0796 36267TIP3 OH273905 9.243 7.573 3.038 -0.4674 -0.0974 0.4868 36267TIP3 H173906 9.272 7.662 3.018 0.2581 -0.4944 -0.2806 36267TIP3 H273907 9.313 7.536 3.090 -0.4062 -0.4802 0.1333 36268TIP3 OH273908 4.261 7.048 12.762 -0.1498 0.7545 0.1085 36268TIP3 H173909 4.236 7.136 12.792 -1.3043 0.0760 1.2241 36268TIP3 H273910 4.185 6.994 12.781 0.8430 -0.6715 0.1537 36269TIP3 OH273911 0.038 5.303 0.436 -0.4008 -0.0978 -0.0653 36269TIP3 H173912 0.050 5.397 0.446 -2.4686 0.0463 1.8889 36269TIP3 H273913 0.079 5.266 0.515 0.7549 -0.9300 -1.0078 36270TIP3 OH273914 0.962 4.793 4.289 0.2311 -0.2306 -0.1674 36270TIP3 H173915 1.022 4.825 4.221 0.4641 -1.9530 -0.8085 36270TIP3 H273916 0.894 4.746 4.241 -0.7001 0.2078 0.6805 36271TIP3 OH273917 3.626 6.933 13.023 0.5947 0.6614 -0.0101 36271TIP3 H173918 3.536 6.960 13.044 0.3427 -0.4483 0.4113 36271TIP3 H273919 3.681 7.001 13.060 -0.1087 2.3526 -1.8554 36272TIP3 OH273920 2.101 3.545 0.781 -0.2176 0.0514 -0.0210 36272TIP3 H173921 2.046 3.604 0.833 0.4613 -0.8487 1.8178 36272TIP3 H273922 2.190 3.562 0.811 0.3719 0.3304 -1.7930 36273TIP3 OH273923 1.452 8.136 2.779 -0.5147 0.2489 -0.1694 36273TIP3 H173924 1.383 8.177 2.727 -0.2315 1.0513 0.0746 36273TIP3 H273925 1.419 8.048 2.798 -1.5548 0.6916 0.1135 36274TIP3 OH273926 4.858 7.721 9.732 -0.0568 0.0768 0.0587 36274TIP3 H173927 4.872 7.790 9.667 -0.5041 -0.0603 -0.1886 36274TIP3 H273928 4.912 7.648 9.702 1.0464 0.5872 0.7552 36275TIP3 OH273929 2.569 8.356 2.407 0.0784 0.0234 -0.3130 36275TIP3 H173930 2.530 8.443 2.401 -1.3493 -0.6439 -1.7132 36275TIP3 H273931 2.646 8.360 2.351 0.2862 0.5042 0.0003 36276TIP3 OH273932 2.320 10.178 4.312 -0.2552 0.7356 -0.2160 36276TIP3 H173933 2.274 10.096 4.298 0.6192 0.3067 -0.6563 36276TIP3 H273934 2.383 10.183 4.240 -0.0696 1.6254 -0.0051 36277TIP3 OH273935 8.174 7.490 9.354 -0.2714 -0.1305 0.4276 36277TIP3 H173936 8.256 7.505 9.307 -0.3975 1.0513 0.5657 36277TIP3 H273937 8.109 7.474 9.285 -0.9332 3.7631 -0.0678 36278TIP3 OH273938 2.420 10.740 13.664 -0.3853 0.2023 0.5583 36278TIP3 H173939 2.362 10.736 13.588 -0.9799 -1.6678 1.0403 36278TIP3 H273940 2.382 10.677 13.726 2.1725 -1.1423 0.8907 36279TIP3 OH273941 7.587 10.061 4.321 -0.0118 -0.2213 -0.6800 36279TIP3 H173942 7.564 10.113 4.398 0.2807 -0.4436 -0.4412 36279TIP3 H273943 7.523 10.087 4.255 0.5946 0.9996 -0.8079 36280TIP3 OH273944 2.635 3.193 11.041 0.2594 -0.2291 0.5673 36280TIP3 H173945 2.693 3.147 10.980 2.2157 2.8918 -0.1732 36280TIP3 H273946 2.693 3.220 11.113 -0.2457 2.6122 0.0297 36281TIP3 OH273947 10.312 6.801 8.747 -0.2704 -0.0812 -0.2323 36281TIP3 H173948 10.329 6.711 8.774 -0.8375 0.8599 3.8377 36281TIP3 H273949 10.223 6.799 8.712 0.0718 -1.1856 -1.1347 36282TIP3 OH273950 10.286 5.360 11.812 0.6289 -0.4771 0.8865 36282TIP3 H173951 10.354 5.363 11.744 0.1902 -1.6604 0.3749 36282TIP3 H273952 10.282 5.450 11.845 1.7436 -0.1673 0.2376 36283TIP3 OH273953 12.140 5.030 12.010 0.6849 -0.3194 0.4317 36283TIP3 H173954 12.133 5.067 11.922 -0.7103 -0.0812 0.6257 36283TIP3 H273955 12.217 5.074 12.048 0.5062 0.5724 -0.1972 36284TIP3 OH273956 5.955 3.678 12.746 -0.2494 0.0965 0.4516 36284TIP3 H173957 5.926 3.744 12.809 0.7225 0.1869 0.8283 36284TIP3 H273958 5.889 3.609 12.751 -0.5255 0.4014 1.0854 36285TIP3 OH273959 8.336 11.865 11.712 0.4604 -0.1712 -0.1876 36285TIP3 H173960 8.243 11.887 11.705 -0.4098 -3.6001 -1.8495 36285TIP3 H273961 8.340 11.798 11.780 1.2168 -1.8135 -1.7593 36286TIP3 OH273962 0.727 11.476 1.783 -0.3009 0.4405 -0.0912 36286TIP3 H173963 0.759 11.439 1.866 -0.2865 -0.7913 -0.6309 36286TIP3 H273964 0.807 11.498 1.735 -0.3090 1.0936 0.1840 36287TIP3 OH273965 2.196 4.471 12.206 0.0662 0.2233 -0.2708 36287TIP3 H173966 2.180 4.377 12.204 -1.1027 0.3598 0.9888 36287TIP3 H273967 2.232 4.488 12.293 -0.9773 1.1014 0.0104 36288TIP3 OH273968 5.491 10.852 4.821 -0.2606 0.3531 0.3558 36288TIP3 H173969 5.535 10.933 4.793 -2.2227 0.7038 -2.0872 36288TIP3 H273970 5.556 10.783 4.805 0.2950 1.1031 -0.7855 36289TIP3 OH273971 10.301 12.247 5.831 -0.2575 0.5128 -0.2947 36289TIP3 H173972 10.286 12.170 5.777 -0.7459 0.1559 0.3418 36289TIP3 H273973 10.216 0.003 5.872 0.0126 1.0050 0.0632 36290TIP3 OH273974 5.536 9.950 9.997 -0.2264 -0.2131 0.0282 36290TIP3 H173975 5.624 9.928 10.029 -0.8405 -1.3649 1.0128 36290TIP3 H273976 5.533 10.046 10.000 0.3252 -0.2051 1.9167 36291TIP3 OH273977 6.354 5.679 1.909 0.3609 -0.5190 0.1870 36291TIP3 H173978 6.427 5.619 1.922 1.4965 0.8646 0.3493 36291TIP3 H273979 6.280 5.635 1.951 0.5369 -2.9339 -1.7936 36292TIP3 OH273980 10.713 2.748 4.244 -0.3244 -0.3824 0.2034 36292TIP3 H173981 10.694 2.716 4.156 -0.0149 -1.1027 0.3865 36292TIP3 H273982 10.710 2.844 4.237 0.0739 -0.4301 -0.6744 36293TIP3 OH273983 8.537 11.559 4.933 -0.0367 -0.2119 0.5102 36293TIP3 H173984 8.515 11.466 4.934 -0.4914 -0.1271 2.1197 36293TIP3 H273985 8.545 11.582 5.026 0.2764 1.3042 0.1292 36294TIP3 OH273986 9.723 8.626 9.764 0.2241 0.7782 -0.4720 36294TIP3 H173987 9.790 8.651 9.828 0.0898 -0.2780 0.1086 36294TIP3 H273988 9.769 8.569 9.703 -0.1272 0.0328 -0.0615 36295TIP3 OH273989 1.450 11.059 3.498 -0.0343 0.2193 0.0373 36295TIP3 H173990 1.465 11.082 3.406 2.0224 1.0324 0.5289 36295TIP3 H273991 1.519 10.996 3.519 -1.0539 -0.6766 0.7987 36296TIP3 OH273992 6.678 5.138 1.926 -0.5100 0.3610 0.5579 36296TIP3 H173993 6.664 5.161 2.017 2.1564 0.7543 0.9385 36296TIP3 H273994 6.699 5.045 1.927 -2.4968 -0.1658 0.0242 36297TIP3 OH273995 1.577 5.742 13.214 -0.6202 0.3003 0.5054 36297TIP3 H173996 1.614 5.755 13.127 -1.2682 0.9740 0.3242 36297TIP3 H273997 1.491 5.703 13.198 -0.5835 0.0638 0.8660 36298TIP3 OH273998 12.085 8.323 11.182 -0.1912 0.6225 0.1519 36298TIP3 H173999 12.164 8.343 11.132 -0.1019 -0.3642 -0.1101 36298TIP3 H274000 12.114 8.322 11.273 -0.0658 1.0097 0.1204 36299TIP3 OH274001 2.894 8.008 11.934 -0.3128 0.2118 0.2318 36299TIP3 H174002 2.824 7.965 11.983 -0.1115 -1.7798 -1.1436 36299TIP3 H274003 2.864 8.099 11.926 -1.3722 0.0800 2.0741 36300TIP3 OH274004 7.105 5.699 12.535 0.0600 -0.4582 0.0188 36300TIP3 H174005 7.182 5.705 12.591 -0.6283 -0.1476 0.9663 36300TIP3 H274006 7.121 5.624 12.478 1.0921 -0.3410 0.1418 36301TIP3 OH274007 9.638 3.549 10.924 -0.2305 -0.1112 -0.1623 36301TIP3 H174008 9.710 3.520 10.979 -1.0474 -0.1472 0.9130 36301TIP3 H274009 9.675 3.619 10.871 0.7336 -0.5016 -0.0257 36302TIP3 OH274010 5.198 0.895 2.995 0.2696 0.2563 -0.4346 36302TIP3 H174011 5.198 0.987 2.971 2.4954 0.4805 0.1762 36302TIP3 H274012 5.184 0.895 3.090 -0.0641 -0.0615 -0.4811 36303TIP3 OH274013 0.200 8.824 0.529 -0.3081 0.0546 0.2572 36303TIP3 H174014 0.131 8.764 0.557 0.1270 -0.1272 0.9820 36303TIP3 H274015 0.278 8.795 0.578 -0.2848 1.7089 1.2643 36304TIP3 OH274016 0.021 3.320 2.200 -0.3608 0.3677 0.0959 36304TIP3 H174017 12.189 3.321 2.181 -0.3899 1.6826 0.1907 36304TIP3 H274018 0.027 3.337 2.294 -0.0281 0.1755 0.1104 36305TIP3 OH274019 11.109 7.966 3.931 -0.6332 0.2887 -0.0723 36305TIP3 H174020 11.153 7.954 3.847 -1.3796 -0.3859 -0.3739 36305TIP3 H274021 11.037 8.027 3.912 -1.8456 -1.1581 -0.3176 36306TIP3 OH274022 2.850 4.600 13.758 -0.3134 0.3389 -0.6358 36306TIP3 H174023 2.756 4.619 13.760 -0.2883 0.3996 0.4184 36306TIP3 H274024 2.856 4.512 13.721 -0.8366 0.0814 -0.1312 36307TIP3 OH274025 2.084 5.248 1.746 0.3193 -0.0257 0.7542 36307TIP3 H174026 2.107 5.308 1.675 0.9106 -0.5697 0.4778 36307TIP3 H274027 2.167 5.205 1.768 0.5541 1.4153 3.0116 36308TIP3 OH274028 4.881 0.069 3.320 -0.4270 -0.4433 0.1763 36308TIP3 H174029 4.857 12.242 3.292 0.0736 -0.7316 0.6265 36308TIP3 H274030 4.917 0.057 3.408 -0.7979 0.2759 0.4293 36309TIP3 OH274031 4.319 7.882 9.576 0.2766 0.1887 -0.1070 36309TIP3 H174032 4.271 7.802 9.597 -0.1234 0.4910 0.1527 36309TIP3 H274033 4.357 7.910 9.659 -2.2553 2.0070 0.5606 36310TIP3 OH274034 10.509 3.734 2.129 -0.2842 -0.1395 -0.0326 36310TIP3 H174035 10.489 3.769 2.042 -1.3188 -0.0404 0.2320 36310TIP3 H274036 10.433 3.679 2.151 1.7510 -3.5784 -0.9171 36311TIP3 OH274037 11.887 4.610 12.953 0.1385 -0.8848 0.0617 36311TIP3 H174038 11.889 4.587 12.860 0.4975 -1.8613 0.3059 36311TIP3 H274039 11.847 4.535 12.996 -2.6212 0.6398 0.4035 36312TIP3 OH274040 3.390 8.425 12.156 0.3024 -0.2271 0.1380 36312TIP3 H174041 3.454 8.496 12.163 -0.4257 0.4119 0.6021 36312TIP3 H274042 3.404 8.388 12.069 1.1247 0.0587 0.1359 36313TIP3 OH274043 5.157 8.960 13.343 -0.4743 -0.6621 0.1917 36313TIP3 H174044 5.185 9.038 13.295 -1.4170 -0.2518 0.2866 36313TIP3 H274045 5.159 8.987 13.435 0.3733 -1.1400 0.3258 36314TIP3 OH274046 9.793 6.106 4.461 -0.3827 0.0377 0.0018 36314TIP3 H174047 9.857 6.057 4.513 -1.5257 -0.4259 1.0134 36314TIP3 H274048 9.737 6.148 4.526 -0.1818 1.7188 -0.8635 36315TIP3 OH274049 0.571 2.916 9.742 -0.4665 0.0998 0.7956 36315TIP3 H174050 0.555 3.005 9.710 -0.2609 -0.1417 -0.0026 36315TIP3 H274051 0.667 2.908 9.741 -0.5072 -0.7157 -0.8569 36316TIP3 OH274052 9.449 8.267 8.841 -0.4853 -0.4276 -0.2658 36316TIP3 H174053 9.444 8.283 8.747 -0.8748 -1.0761 -0.3634 36316TIP3 H274054 9.493 8.182 8.848 0.3912 0.0518 0.1744 36317TIP3 OH274055 7.262 2.357 10.712 -0.3691 0.2663 0.0239 36317TIP3 H174056 7.308 2.291 10.763 -3.4683 -0.9251 1.5685 36317TIP3 H274057 7.281 2.335 10.621 1.4576 -0.5408 0.5542 36318TIP3 OH274058 10.003 1.128 2.454 -0.0926 0.2139 0.8216 36318TIP3 H174059 10.078 1.108 2.510 0.0427 -0.7167 0.3425 36318TIP3 H274060 9.931 1.078 2.493 0.4709 -2.2275 -0.9604 36319TIP3 OH274061 7.690 7.988 14.004 -0.0643 0.4677 -0.3818 36319TIP3 H174062 7.677 8.073 13.962 4.1606 1.1441 -0.6940 36319TIP3 H274063 7.753 7.942 13.948 1.3837 -0.9153 2.2113 36320TIP3 OH274064 7.649 10.795 0.690 -0.4822 -0.5232 -0.1994 36320TIP3 H174065 7.628 10.847 0.613 -1.8690 -1.4250 -0.4537 36320TIP3 H274066 7.674 10.860 0.756 2.4057 0.2017 -1.8094 36321TIP3 OH274067 5.779 0.705 0.574 -0.0021 0.2008 -0.1478 36321TIP3 H174068 5.794 0.685 0.666 1.2946 -1.0211 -0.5949 36321TIP3 H274069 5.735 0.628 0.539 -1.7062 1.1819 -0.3053 36322TIP3 OH274070 0.360 6.980 1.572 -0.0282 0.1322 0.3685 36322TIP3 H174071 0.324 7.066 1.551 0.3618 -0.1775 -1.8154 36322TIP3 H274072 0.455 6.991 1.564 0.0592 -0.3286 0.7572 36323TIP3 OH274073 9.670 6.425 13.149 -0.1437 0.1985 0.1836 36323TIP3 H174074 9.602 6.366 13.183 -1.7468 2.2588 0.7770 36323TIP3 H274075 9.718 6.452 13.227 -0.2181 0.6079 0.0904 36324TIP3 OH274076 0.713 1.023 14.170 -0.1287 0.4130 -0.0037 36324TIP3 H174077 0.753 0.974 14.098 0.7390 1.1888 -0.0726 36324TIP3 H274078 0.693 0.957 0.003 1.0617 -0.0406 -0.0741 36325TIP3 OH274079 8.627 1.502 14.135 0.2783 -0.4350 -0.1429 36325TIP3 H174080 8.645 1.462 14.220 0.7852 -0.3706 -0.2178 36325TIP3 H274081 8.532 1.492 14.123 0.2192 -0.5188 0.3883 36326TIP3 OH274082 3.554 1.578 12.836 -0.3625 -0.2676 -0.1821 36326TIP3 H174083 3.500 1.634 12.891 1.0933 -0.8925 1.9955 36326TIP3 H274084 3.507 1.495 12.834 -0.4771 -0.2095 0.0160 36327TIP3 OH274085 1.151 1.482 9.842 0.2005 0.2879 0.1161 36327TIP3 H174086 1.094 1.484 9.766 0.5688 -0.1457 -0.1807 36327TIP3 H274087 1.240 1.491 9.806 0.3294 0.8113 0.5535 36328TIP3 OH274088 11.866 4.607 1.813 -0.0820 0.7711 -0.3843 36328TIP3 H174089 11.835 4.646 1.895 -0.1505 -0.0923 0.0167 36328TIP3 H274090 11.815 4.526 1.805 1.1984 -0.0771 -0.3209 36329TIP3 OH274091 1.930 11.261 9.663 -0.5826 -0.0751 -0.1534 36329TIP3 H174092 1.927 11.324 9.591 0.1012 -0.3040 -0.3847 36329TIP3 H274093 1.898 11.179 9.624 3.0308 -1.1479 -1.2128 36330TIP3 OH274094 11.027 6.333 1.213 0.3823 0.0064 0.0874 36330TIP3 H174095 11.035 6.322 1.118 0.5855 -0.1854 0.1251 36330TIP3 H274096 10.933 6.333 1.229 0.3049 1.3354 -0.2604 36331TIP3 OH274097 6.403 11.375 12.152 0.3454 -0.8580 0.4664 36331TIP3 H174098 6.433 11.338 12.235 0.1469 -1.6237 0.2073 36331TIP3 H274099 6.448 11.323 12.085 1.5646 0.6286 0.0763 36332TIP3 OH274100 5.200 9.319 4.576 -0.1258 0.2049 0.5933 36332TIP3 H174101 5.273 9.306 4.636 1.2366 0.9485 -0.8318 36332TIP3 H274102 5.204 9.243 4.517 1.1865 1.5000 -1.0970 36333TIP3 OH274103 9.023 2.749 3.827 0.5203 0.1685 0.1681 36333TIP3 H174104 9.056 2.764 3.739 0.0788 1.0270 0.1333 36333TIP3 H274105 9.102 2.745 3.882 0.7612 0.5927 -0.1375 36334TIP3 OH274106 8.960 5.200 4.761 0.3131 -0.3061 0.1973 36334TIP3 H174107 8.899 5.272 4.744 0.0783 -0.4381 0.4833 36334TIP3 H274108 8.923 5.125 4.714 0.8391 -0.1159 -0.5532 36335TIP3 OH274109 6.707 10.707 11.594 -0.5266 -0.6626 0.1395 36335TIP3 H174110 6.662 10.749 11.667 1.1065 -0.2233 0.9440 36335TIP3 H274111 6.798 10.702 11.622 0.2373 -0.1048 -2.0170 36336TIP3 OH274112 10.173 10.028 3.696 0.1315 0.3756 -0.1807 36336TIP3 H174113 10.180 10.056 3.605 2.4005 -1.1032 -0.5420 36336TIP3 H274114 10.099 9.967 3.696 0.2454 0.2170 -1.0863 36337TIP3 OH274115 2.381 9.672 12.634 0.0336 -0.0377 -0.2974 36337TIP3 H174116 2.412 9.677 12.725 0.2253 0.3640 -0.3807 36337TIP3 H274117 2.327 9.750 12.623 -1.0519 -0.7397 -0.1480 36338TIP3 OH274118 4.456 9.302 9.642 0.6013 0.3663 -0.3971 36338TIP3 H174119 4.538 9.329 9.601 1.2321 -0.4447 0.2915 36338TIP3 H274120 4.476 9.299 9.735 0.7338 -2.7995 -0.4123 36339TIP3 OH274121 0.360 11.169 3.399 0.2535 -0.0041 -0.3551 36339TIP3 H174122 0.325 11.231 3.463 -0.3323 0.8929 -1.4986 36339TIP3 H274123 0.428 11.122 3.446 -0.3403 0.4397 0.9983 36340TIP3 OH274124 5.686 2.760 12.341 0.4041 -0.3611 -0.3697 36340TIP3 H174125 5.766 2.797 12.303 1.9697 -2.1574 1.0203 36340TIP3 H274126 5.689 2.786 12.433 -1.3120 0.5964 -0.5349 36341TIP3 OH274127 7.834 11.859 4.359 -0.1872 0.0020 0.0299 36341TIP3 H174128 7.903 11.793 4.369 0.1287 0.0626 -1.5008 36341TIP3 H274129 7.767 11.817 4.306 -0.0286 0.8605 -0.8876 36342TIP3 OH274130 6.149 1.089 1.859 0.3368 0.3277 0.0023 36342TIP3 H174131 6.061 1.106 1.825 0.6406 0.3225 -0.7940 36342TIP3 H274132 6.167 1.164 1.916 -1.2472 -0.9544 2.3754 36343TIP3 OH274133 9.229 9.206 11.097 0.2868 -0.1509 0.2817 36343TIP3 H174134 9.291 9.270 11.133 1.0052 -0.2964 -0.6657 36343TIP3 H274135 9.219 9.232 11.005 -2.0137 0.6102 0.6791 36344TIP3 OH274136 4.486 9.021 0.446 0.4436 0.4650 -0.2821 36344TIP3 H174137 4.567 9.000 0.401 0.5595 -0.1162 0.1968 36344TIP3 H274138 4.464 8.942 0.495 -1.9797 -0.4961 -2.6711 36345TIP3 OH274139 8.856 11.165 1.305 -0.2996 -0.2644 -0.3625 36345TIP3 H174140 8.853 11.206 1.218 0.6428 -0.7003 -0.6106 36345TIP3 H274141 8.895 11.079 1.290 2.9005 0.7899 0.8700 36346TIP3 OH274142 8.270 11.787 9.415 0.2478 0.1832 -0.4916 36346TIP3 H174143 8.236 11.727 9.349 0.7659 -1.5338 0.7325 36346TIP3 H274144 8.238 11.752 9.498 1.2541 1.1217 0.3222 36347TIP3 OH274145 10.622 10.201 8.828 0.5029 -1.0449 0.2108 36347TIP3 H174146 10.667 10.254 8.894 1.4277 0.1339 -1.3118 36347TIP3 H274147 10.690 10.179 8.764 -1.0421 1.1297 -2.3889 36348TIP3 OH274148 10.016 2.585 10.681 -0.0607 -0.4061 0.4314 36348TIP3 H174149 10.020 2.587 10.777 0.4094 0.9703 0.4083 36348TIP3 H274150 10.104 2.560 10.654 -0.3525 -1.3976 0.3459 36349TIP3 OH274151 0.117 8.337 0.674 -0.1220 -0.5271 -0.2610 36349TIP3 H174152 0.188 8.318 0.734 0.1194 -0.0899 -0.4029 36349TIP3 H274153 0.047 8.371 0.729 -0.3293 -1.2206 -0.0858 36350TIP3 OH274154 6.438 2.034 3.229 0.5225 -0.0211 0.0043 36350TIP3 H174155 6.474 1.962 3.280 -1.7050 -0.7649 0.6379 36350TIP3 H274156 6.397 1.992 3.153 -0.4502 0.6179 0.1686 36351TIP3 OH274157 1.719 11.539 12.884 0.0692 -0.4517 -0.3426 36351TIP3 H174158 1.804 11.517 12.922 -1.0148 -1.7910 1.4864 36351TIP3 H274159 1.696 11.623 12.922 -0.8876 -1.6571 1.9732 36352TIP3 OH274160 0.345 9.684 11.800 -0.3642 -0.0682 0.2182 36352TIP3 H174161 0.329 9.593 11.824 3.8804 -1.2640 -0.5884 36352TIP3 H274162 0.418 9.711 11.856 -0.1927 2.1590 -0.9693 36353TIP3 OH274163 2.806 1.814 3.217 -0.3684 0.2976 -0.6637 36353TIP3 H174164 2.735 1.755 3.240 0.8044 -0.1802 2.1341 36353TIP3 H274165 2.883 1.758 3.211 0.4512 1.2740 0.3060 36354TIP3 OH274166 6.853 6.789 12.499 0.1168 -0.5195 0.1514 36354TIP3 H174167 6.903 6.814 12.421 -0.9474 0.8016 -0.1569 36354TIP3 H274168 6.918 6.778 12.568 1.1122 -1.9560 -0.9603 36355TIP3 OH274169 11.773 11.230 10.788 -0.2659 -0.5598 -0.0550 36355TIP3 H174170 11.745 11.247 10.698 1.2691 -0.4679 -0.5560 36355TIP3 H274171 11.792 11.136 10.789 1.6821 -0.2245 -0.4696 36356TIP3 OH274172 10.535 0.596 3.953 0.1105 -0.2332 -0.4653 36356TIP3 H174173 10.562 0.542 4.028 0.1236 0.4611 0.0426 36356TIP3 H274174 10.596 0.670 3.953 -0.5673 0.3448 -0.4860 36357TIP3 OH274175 7.082 5.375 0.166 -0.5843 0.7844 0.1923 36357TIP3 H174176 7.001 5.412 0.202 -1.4107 0.2034 -0.9963 36357TIP3 H274177 7.052 5.319 0.094 0.5929 -2.2462 1.8841 36358TIP3 OH274178 5.069 12.112 12.860 0.1015 0.6246 0.4968 36358TIP3 H174179 5.060 12.097 12.954 -2.9161 1.2448 0.3920 36358TIP3 H274180 5.008 12.050 12.820 1.3766 0.3328 -1.0895 36359TIP3 OH274181 5.856 4.633 10.095 -0.0581 -0.3280 0.1347 36359TIP3 H174182 5.894 4.667 10.014 -1.8739 1.8944 0.1345 36359TIP3 H274183 5.932 4.620 10.153 0.9720 1.7452 -0.6376 36360TIP3 OH274184 8.941 11.715 12.367 -0.5049 0.9102 0.2863 36360TIP3 H174185 8.894 11.679 12.442 -0.4606 -0.8602 -0.4836 36360TIP3 H274186 8.872 11.733 12.303 -0.3377 -0.0852 -0.2033 36361TIP3 OH274187 4.286 1.462 4.879 -0.1923 -0.2164 -0.0606 36361TIP3 H174188 4.306 1.493 4.791 -0.5828 -1.9174 -0.7891 36361TIP3 H274189 4.289 1.366 4.872 -2.9826 -0.4881 1.0748 36362TIP3 OH274190 6.771 1.934 3.884 0.1277 0.9520 0.1859 36362TIP3 H174191 6.794 1.871 3.815 0.7247 1.3688 -0.0095 36362TIP3 H274192 6.703 1.891 3.935 -2.2005 1.5788 -2.1561 36363TIP3 OH274193 6.967 11.609 13.200 -0.3230 0.0195 -0.5331 36363TIP3 H174194 7.047 11.659 13.184 -1.4417 2.1428 0.0732 36363TIP3 H274195 6.980 11.571 13.287 0.5519 -0.8362 -1.0114 36364TIP3 OH274196 4.037 4.007 11.239 0.2676 -0.3531 -0.2526 36364TIP3 H174197 4.049 4.091 11.283 2.3476 -1.4293 1.4284 36364TIP3 H274198 3.961 3.968 11.280 0.6257 -0.2214 0.5484 36365TIP3 OH274199 9.952 3.185 9.900 -0.4401 0.5374 -0.5023 36365TIP3 H174200 9.866 3.224 9.915 -0.1764 0.1720 2.8875 36365TIP3 H274201 9.934 3.100 9.861 -1.7033 0.2623 0.6006 36366TIP3 OH274202 10.432 6.321 10.852 -0.0580 -0.3136 0.5446 36366TIP3 H174203 10.391 6.348 10.770 0.6591 -1.5760 -0.2601 36366TIP3 H274204 10.517 6.365 10.853 0.4399 -1.2347 0.0052 36367TIP3 OH274205 3.894 5.059 1.514 0.2656 -0.1918 -0.0429 36367TIP3 H174206 3.927 5.121 1.578 -1.3443 1.9735 -1.1641 36367TIP3 H274207 3.803 5.045 1.539 -1.0676 2.3441 -2.8402 36368TIP3 OH274208 2.029 0.557 0.553 -0.4125 -0.1292 0.1843 36368TIP3 H174209 2.085 0.616 0.603 2.6130 -0.6019 -2.3747 36368TIP3 H274210 2.060 0.469 0.576 -1.5919 -0.5294 0.3187 36369TIP3 OH274211 0.563 0.015 9.612 0.2143 -0.6689 -0.2630 36369TIP3 H174212 0.501 0.064 9.666 -0.0806 -0.3536 -0.8803 36369TIP3 H274213 0.623 12.236 9.675 -0.5693 -0.9238 0.3456 36370TIP3 OH274214 8.659 1.218 9.331 0.4788 -0.4248 0.4332 36370TIP3 H174215 8.720 1.144 9.330 -1.7040 -2.3439 -0.4801 36370TIP3 H274216 8.626 1.221 9.421 -0.3656 -1.4930 0.1977 36371TIP3 OH274217 8.267 5.253 12.340 -0.6800 -0.6283 0.5088 36371TIP3 H174218 8.345 5.232 12.391 -1.4304 -0.4745 1.7629 36371TIP3 H274219 8.267 5.188 12.269 2.9307 1.9471 -2.2884 36372TIP3 OH274220 1.790 8.328 2.931 0.1890 -0.2122 0.0504 36372TIP3 H174221 1.847 8.267 2.885 -0.6911 -1.1376 0.1673 36372TIP3 H274222 1.719 8.274 2.966 0.4539 0.5541 1.9017 36373TIP3 OH274223 8.750 10.442 9.380 0.2923 0.8420 0.2702 36373TIP3 H174224 8.752 10.426 9.286 0.9884 1.6470 0.1363 36373TIP3 H274225 8.690 10.377 9.415 0.6234 0.0394 -0.6367 36374TIP3 OH274226 3.310 2.210 2.333 0.8878 -0.2398 -0.9290 36374TIP3 H174227 3.251 2.221 2.258 0.1837 0.1027 -0.3448 36374TIP3 H274228 3.300 2.119 2.358 2.6062 -0.8975 -2.4301 36375TIP3 OH274229 2.385 5.884 13.749 0.2096 -0.3051 0.2304 36375TIP3 H174230 2.338 5.865 13.668 -0.2270 1.1350 0.1115 36375TIP3 H274231 2.351 5.822 13.812 -1.5453 0.3827 0.0166 36376TIP3 OH274232 3.444 0.675 14.148 -0.3137 -0.0491 -0.3110 36376TIP3 H174233 3.472 0.681 0.006 -3.5460 -0.5288 0.8272 36376TIP3 H274234 3.468 0.586 14.121 0.9343 0.1936 -0.0978 36377TIP3 OH274235 5.119 7.175 9.870 -0.0116 -0.4704 0.6866 36377TIP3 H174236 5.166 7.140 9.945 -0.2595 -0.2246 0.9583 36377TIP3 H274237 5.125 7.270 9.879 0.9025 -0.4228 -0.2007 36378TIP3 OH274238 3.007 10.161 0.756 0.0315 -0.1242 0.3237 36378TIP3 H174239 2.978 10.249 0.780 0.8215 0.1650 0.2331 36378TIP3 H274240 2.989 10.108 0.834 0.3214 0.2966 0.6793 36379TIP3 OH274241 5.708 0.471 11.605 0.1570 0.5518 -0.4211 36379TIP3 H174242 5.678 0.396 11.656 1.0881 -1.3069 -2.4490 36379TIP3 H274243 5.658 0.466 11.523 0.6431 1.8319 -0.8284 36380TIP3 OH274244 6.418 9.500 5.312 0.8086 -0.3280 0.2743 36380TIP3 H174245 6.362 9.506 5.390 2.7341 -0.6114 1.7488 36380TIP3 H274246 6.445 9.590 5.295 -0.4629 -0.1090 -0.7851 36381TIP3 OH274247 0.723 7.442 9.442 -0.0487 0.2217 -0.0564 36381TIP3 H174248 0.721 7.361 9.390 0.0945 -0.0221 0.3077 36381TIP3 H274249 0.699 7.511 9.381 -2.5716 -0.3623 0.1648 36382TIP3 OH274250 1.836 11.745 4.357 -0.3507 0.2045 -0.0744 36382TIP3 H174251 1.928 11.760 4.377 -0.4232 -0.6474 1.0046 36382TIP3 H274252 1.836 11.708 4.269 0.3008 0.5735 -0.2334 36383TIP3 OH274253 5.157 7.530 11.964 0.0641 -0.2320 0.3620 36383TIP3 H174254 5.112 7.517 12.048 0.7736 -1.6722 0.5503 36383TIP3 H274255 5.087 7.524 11.898 -0.1746 -1.5717 0.7066 36384TIP3 OH274256 2.601 2.942 5.120 -0.6434 0.5460 0.5395 36384TIP3 H174257 2.525 2.955 5.177 -1.3258 -0.8323 -0.0165 36384TIP3 H274258 2.625 3.031 5.092 -1.4585 1.0833 1.4783 36385TIP3 OH274259 7.486 8.431 13.383 -0.4010 0.0741 -1.2007 36385TIP3 H174260 7.454 8.359 13.437 1.2886 -0.3494 -0.7017 36385TIP3 H274261 7.467 8.404 13.293 1.3945 -1.6695 -1.1189 36386TIP3 OH274262 2.732 10.472 10.953 0.0494 0.0777 0.0630 36386TIP3 H174263 2.822 10.503 10.955 0.7818 -1.4179 -3.0042 36386TIP3 H274264 2.687 10.533 10.896 -0.1187 -0.7547 -0.7216 36387TIP3 OH274265 8.237 11.031 9.421 0.4701 -0.5112 -0.2417 36387TIP3 H174266 8.233 11.008 9.514 -0.4523 -0.4547 -0.2547 36387TIP3 H274267 8.180 11.108 9.413 -0.2094 -1.0841 -1.0097 36388TIP3 OH274268 8.504 12.256 2.525 -0.4381 -0.0733 -0.3660 36388TIP3 H174269 8.564 0.068 2.509 0.8651 -0.8769 0.6846 36388TIP3 H274270 8.436 0.032 2.581 -1.1675 0.9310 -1.8254 36389TIP3 OH274271 9.948 0.252 11.007 -0.4587 0.1750 0.4159 36389TIP3 H174272 9.948 0.186 10.938 1.8710 -0.0693 0.5644 36389TIP3 H274273 9.964 0.335 10.961 1.3289 -0.0184 0.6415 36390TIP3 OH274274 7.068 9.742 9.735 -0.4182 -0.3632 -0.1786 36390TIP3 H174275 7.126 9.736 9.812 -0.3940 -3.1276 -0.3278 36390TIP3 H274276 6.980 9.743 9.772 -0.4118 2.5011 -0.0175 36391TIP3 OH274277 9.130 1.762 4.348 -0.4754 -0.0515 -0.0373 36391TIP3 H174278 9.110 1.747 4.440 -1.1076 -1.5806 -0.3969 36391TIP3 H274279 9.045 1.763 4.304 -0.2525 1.5793 -0.5156 36392TIP3 OH274280 10.018 1.173 13.368 0.0144 0.0034 -0.5320 36392TIP3 H174281 10.046 1.081 13.364 -1.0882 -0.3116 -1.3520 36392TIP3 H274282 10.099 1.221 13.385 0.4476 -1.1949 0.9785 36393TIP3 OH274283 7.299 10.691 0.443 -0.6987 -0.2878 0.1134 36393TIP3 H174284 7.363 10.752 0.407 -2.1582 1.2042 -0.1113 36393TIP3 H274285 7.350 10.628 0.493 0.9155 0.9643 0.1128 36394TIP3 OH274286 5.432 1.181 11.538 -0.1134 0.4718 -0.6288 36394TIP3 H174287 5.388 1.234 11.471 -0.1471 1.4237 0.1280 36394TIP3 H274288 5.361 1.132 11.580 -0.1656 0.3326 -0.8732 36395TIP3 OH274289 6.725 11.871 4.249 -0.2736 0.1600 0.2429 36395TIP3 H174290 6.805 11.919 4.226 0.3536 -0.6814 0.6548 36395TIP3 H274291 6.746 11.826 4.330 -0.4472 -1.7454 -0.7124 36396TIP3 OH274292 10.687 2.506 14.141 0.2168 -0.0774 -0.1434 36396TIP3 H174293 10.771 2.524 14.099 0.9371 -0.6574 1.0058 36396TIP3 H274294 10.645 2.440 14.086 0.7076 -0.1042 -0.4851 36397TIP3 OH274295 2.163 0.239 0.104 -0.2195 -0.8307 -0.0958 36397TIP3 H174296 2.077 0.280 0.117 0.5787 1.2417 -0.8974 36397TIP3 H274297 2.175 0.240 0.009 0.9749 -0.4187 0.0395 36398TIP3 OH274298 9.962 3.887 0.329 -0.2529 0.5595 -0.4451 36398TIP3 H174299 10.013 3.927 0.259 0.1695 0.2113 -0.3374 36398TIP3 H274300 9.932 3.803 0.293 -0.2750 0.5078 -0.3084 36399TIP3 OH274301 0.783 5.105 9.470 0.0753 0.1654 -0.3250 36399TIP3 H174302 0.754 5.175 9.412 -0.9787 -0.0975 -0.1465 36399TIP3 H274303 0.799 5.148 9.555 2.2382 0.6624 -0.9239 36400TIP3 OH274304 4.313 0.628 2.463 0.1640 0.1733 -0.5942 36400TIP3 H174305 4.337 0.604 2.553 0.4761 0.6838 -0.5298 36400TIP3 H274306 4.270 0.551 2.427 2.1105 -0.8832 -0.7782 36401TIP3 OH274307 2.857 11.836 1.721 0.1546 0.9965 0.0236 36401TIP3 H174308 2.812 11.921 1.722 -0.3890 0.7150 1.5236 36401TIP3 H274309 2.949 11.858 1.738 -0.2994 1.1643 2.6247 36402TIP3 OH274310 5.807 4.261 3.697 -0.1131 0.0145 0.0702 36402TIP3 H174311 5.871 4.204 3.739 0.1176 1.3822 1.6887 36402TIP3 H274312 5.859 4.317 3.639 -0.1871 -0.5769 -0.5774 36403TIP3 OH274313 1.500 11.168 12.601 0.0558 0.4048 -0.1631 36403TIP3 H174314 1.562 11.135 12.536 0.3363 2.3548 -0.9697 36403TIP3 H274315 1.434 11.215 12.550 -0.4523 0.8588 0.8747 36404TIP3 OH274316 1.455 9.611 10.820 -0.1064 0.0231 -0.1173 36404TIP3 H174317 1.518 9.643 10.884 0.2361 0.5442 -0.7034 36404TIP3 H274318 1.421 9.530 10.858 1.6657 -0.8303 -0.2320 36405TIP3 OH274319 4.739 0.142 13.778 0.0383 -0.5302 0.3305 36405TIP3 H174320 4.674 0.148 13.708 0.6454 0.0085 -0.1989 36405TIP3 H274321 4.706 0.200 13.847 0.2096 0.1552 -0.1526 36406TIP3 OH274322 1.975 0.578 12.802 -0.1112 -0.4092 -0.4158 36406TIP3 H174323 1.947 0.661 12.841 -0.9034 -0.5774 -0.6034 36406TIP3 H274324 1.911 0.514 12.835 1.3038 -1.2218 0.8716 36407TIP3 OH274325 1.163 6.679 11.932 -0.3856 0.7302 -0.3783 36407TIP3 H174326 1.103 6.751 11.913 -0.4346 0.2904 -2.0899 36407TIP3 H274327 1.115 6.601 11.905 0.1052 0.1495 0.3760 36408TIP3 OH274328 7.470 4.066 9.573 -0.1878 0.0594 0.2122 36408TIP3 H174329 7.382 4.086 9.605 0.0692 -1.1854 1.8435 36408TIP3 H274330 7.455 4.011 9.496 -0.8135 1.8650 -1.0292 36409TIP3 OH274331 4.261 8.039 4.524 -0.0593 -0.0774 -0.0163 36409TIP3 H174332 4.282 7.946 4.531 1.7492 0.3555 1.1414 36409TIP3 H274333 4.229 8.064 4.611 -0.5187 0.3808 -0.3103 36410TIP3 OH274334 5.289 0.560 0.001 0.4068 0.2882 -0.3059 36410TIP3 H174335 5.234 0.609 0.061 -0.1255 0.6783 -1.1028 36410TIP3 H274336 5.307 0.477 0.047 0.6652 0.8930 0.7111 36411TIP3 OH274337 3.643 7.856 9.909 -0.1679 -0.2692 0.3313 36411TIP3 H174338 3.630 7.875 10.002 1.7020 1.9903 0.2387 36411TIP3 H274339 3.729 7.815 9.906 1.1152 2.2764 -0.5566 36412TIP3 OH274340 0.837 8.398 12.708 0.3472 0.3569 -0.3510 36412TIP3 H174341 0.881 8.389 12.624 -0.8432 -2.7371 -0.7631 36412TIP3 H274342 0.869 8.325 12.761 -0.3538 1.1316 1.2209 36413TIP3 OH274343 6.790 7.131 11.142 -0.5452 0.1041 0.0717 36413TIP3 H174344 6.735 7.199 11.103 -0.4539 0.0794 -0.0989 36413TIP3 H274345 6.866 7.125 11.084 -1.5600 -1.6777 -1.1662 36414TIP3 OH274346 8.896 7.406 11.667 -0.0799 0.3418 0.3807 36414TIP3 H174347 8.898 7.311 11.684 0.7826 0.6983 2.7329 36414TIP3 H274348 8.984 7.426 11.634 -0.7350 0.1544 -1.6172 36415TIP3 OH274349 7.775 11.798 12.796 -0.0206 0.1274 -0.2974 36415TIP3 H174350 7.770 11.785 12.891 -1.0500 1.4078 -0.1464 36415TIP3 H274351 7.858 11.757 12.770 0.3807 -0.0456 1.1919 36416TIP3 OH274352 11.856 3.198 4.499 -0.1714 -0.6406 0.3738 36416TIP3 H174353 11.818 3.191 4.587 -0.7126 -0.4710 0.1598 36416TIP3 H274354 11.824 3.121 4.453 -0.3242 -0.4522 0.1642 36417TIP3 OH274355 10.669 11.783 12.366 0.0231 -0.6363 -0.9437 36417TIP3 H174356 10.650 11.806 12.457 -0.9926 -1.7392 -0.8535 36417TIP3 H274357 10.742 11.840 12.341 -0.1307 0.1498 0.3418 36418TIP3 OH274358 2.166 5.227 2.865 0.2475 0.4671 -0.1333 36418TIP3 H174359 2.205 5.311 2.888 0.8629 -0.1102 1.0245 36418TIP3 H274360 2.077 5.232 2.900 0.6610 0.2147 1.0208 36419TIP3 OH274361 7.289 8.380 1.251 0.1599 0.3642 -0.6060 36419TIP3 H174362 7.347 8.305 1.262 0.3478 0.6608 0.5959 36419TIP3 H274363 7.261 8.376 1.159 1.5765 -0.1378 -1.0450 36420TIP3 OH274364 11.360 1.865 12.098 0.0351 -0.0327 -0.3801 36420TIP3 H174365 11.440 1.916 12.082 -0.9023 2.1267 1.3081 36420TIP3 H274366 11.291 1.916 12.056 -0.7452 -0.8080 -0.0661 36421TIP3 OH274367 9.204 11.447 4.427 0.7878 -0.5343 0.2877 36421TIP3 H174368 9.261 11.377 4.460 -0.4916 -1.5123 0.5186 36421TIP3 H274369 9.169 11.413 4.345 0.7946 0.1999 -0.0280 36422TIP3 OH274370 8.382 4.826 1.269 0.3874 -0.3883 0.3387 36422TIP3 H174371 8.419 4.886 1.334 -2.2064 1.9282 -0.1653 36422TIP3 H274372 8.421 4.854 1.186 0.6514 -0.7111 0.3509 36423TIP3 OH274373 11.683 10.103 4.770 -0.2959 -0.2211 0.0887 36423TIP3 H174374 11.755 10.162 4.795 -0.9867 -0.1964 2.1787 36423TIP3 H274375 11.636 10.087 4.852 -4.3013 1.8599 -1.5212 36424TIP3 OH274376 3.097 7.150 12.338 -0.7829 -0.0969 0.1827 36424TIP3 H174377 3.049 7.143 12.256 -0.7440 -3.0151 0.3265 36424TIP3 H274378 3.133 7.063 12.353 0.4177 0.7194 2.5930 36425TIP3 OH274379 10.108 8.801 8.702 0.1387 0.0911 -0.6194 36425TIP3 H174380 10.119 8.888 8.663 -2.2200 0.8982 0.3265 36425TIP3 H274381 10.038 8.761 8.651 0.3763 -0.7928 -0.2681 36426TIP3 OH274382 2.541 8.661 2.379 -1.2630 -0.5578 -0.1776 36426TIP3 H174383 2.629 8.690 2.352 -1.1440 -0.5390 0.2235 36426TIP3 H274384 2.481 8.716 2.328 -1.0584 -1.2627 -1.2218 36427TIP3 OH274385 1.114 10.195 0.051 -0.4226 -0.5353 -0.3117 36427TIP3 H174386 1.137 10.237 0.134 -0.6509 0.1143 -0.5769 36427TIP3 H274387 1.191 10.142 0.030 -0.6542 -1.3077 0.6887 36428TIP3 OH274388 6.043 3.081 12.896 -0.0508 0.8239 -0.3472 36428TIP3 H174389 6.135 3.096 12.877 -0.0133 1.8524 0.5767 36428TIP3 H274390 6.039 3.071 12.991 -0.6472 -1.1391 -0.5322 36429TIP3 OH274391 1.485 1.412 1.741 0.0339 0.1480 -0.2569 36429TIP3 H174392 1.581 1.414 1.731 0.0604 0.2457 0.0099 36429TIP3 H274393 1.465 1.492 1.789 -0.3122 0.7860 -1.4275 36430TIP3 OH274394 5.073 4.363 3.544 -0.1937 0.3015 -0.1691 36430TIP3 H174395 5.050 4.442 3.495 1.0490 1.0008 0.3500 36430TIP3 H274396 5.139 4.391 3.607 -1.1921 -0.7334 1.4145 36431TIP3 OH274397 2.678 3.893 11.745 -0.0579 0.2395 -0.1958 36431TIP3 H174398 2.726 3.828 11.693 -0.4224 -0.2985 0.1275 36431TIP3 H274399 2.744 3.958 11.769 0.3215 -0.0331 -0.4988 36432TIP3 OH274400 5.378 6.799 13.058 0.0419 0.0971 0.4411 36432TIP3 H174401 5.306 6.795 12.994 -0.3147 -1.1252 0.8751 36432TIP3 H274402 5.391 6.707 13.084 0.6937 0.4870 1.5515 36433TIP3 OH274403 4.985 12.172 3.539 -0.0964 -0.0553 0.2421 36433TIP3 H174404 5.056 12.159 3.477 1.1507 -0.0463 1.6149 36433TIP3 H274405 5.020 12.234 3.603 -1.0784 -0.5881 1.3351 36434TIP3 OH274406 3.313 4.012 13.566 -0.0854 0.0200 -0.5416 36434TIP3 H174407 3.324 4.101 13.601 -1.0057 0.0084 -0.1981 36434TIP3 H274408 3.332 3.955 13.641 1.7589 -0.1353 -1.0811 36435TIP3 OH274409 5.400 3.352 2.827 -0.0318 0.0701 -0.2957 36435TIP3 H174410 5.344 3.300 2.770 -1.5830 0.2546 0.9826 36435TIP3 H274411 5.462 3.289 2.865 0.6511 -0.1410 -1.6964 36436TIP3 OH274412 6.273 6.734 11.101 -0.1176 -0.0335 0.5137 36436TIP3 H174413 6.341 6.696 11.157 -0.9696 -0.0623 1.5589 36436TIP3 H274414 6.295 6.702 11.013 -0.4506 -2.5341 1.2466 36437TIP3 OH274415 0.524 4.391 2.435 -0.3557 -0.0239 0.1862 36437TIP3 H174416 0.428 4.386 2.429 -0.2936 -2.2874 0.3430 36437TIP3 H274417 0.545 4.352 2.520 0.7410 0.0760 -0.0222 36438TIP3 OH274418 4.407 8.241 2.427 0.0359 -0.5305 0.7516 36438TIP3 H174419 4.490 8.215 2.389 2.7955 3.6238 3.1112 36438TIP3 H274420 4.347 8.249 2.352 3.1434 0.7773 -1.8299 36439TIP3 OH274421 5.213 3.286 11.554 -0.6135 0.0055 0.3853 36439TIP3 H174422 5.304 3.270 11.529 -0.7101 0.1865 -0.0870 36439TIP3 H274423 5.169 3.308 11.472 -0.9346 0.6083 0.7088 36440TIP3 OH274424 10.286 5.294 9.683 0.4941 0.5072 -0.5218 36440TIP3 H174425 10.354 5.231 9.708 0.9929 1.5076 0.7511 36440TIP3 H274426 10.293 5.300 9.588 0.5669 -1.1965 -0.6530 36441TIP3 OH274427 11.507 12.003 11.815 -0.2055 0.4160 0.8602 36441TIP3 H174428 11.533 12.091 11.841 0.4529 -0.0926 1.9477 36441TIP3 H274429 11.488 12.011 11.721 0.5258 1.5550 0.7923 36442TIP3 OH274430 8.412 0.396 2.256 -0.5702 0.2709 -0.2512 36442TIP3 H174431 8.400 0.389 2.350 -1.7004 -0.4960 -0.4202 36442TIP3 H274432 8.481 0.332 2.235 0.2593 1.0244 0.1387 36443TIP3 OH274433 1.683 7.712 10.624 -0.5269 -0.0753 -0.2394 36443TIP3 H174434 1.758 7.709 10.565 -1.2921 -2.7789 -1.1978 36443TIP3 H274435 1.707 7.656 10.698 -1.2318 -0.2158 -0.1033 36444TIP3 OH274436 1.602 8.110 3.030 0.0607 0.1143 -0.0819 36444TIP3 H174437 1.543 8.131 2.957 -0.9783 -0.5682 0.5327 36444TIP3 H274438 1.642 8.028 3.004 -1.2655 -0.7985 0.6338 36445TIP3 OH274439 5.512 9.712 1.769 0.8423 -0.9607 -0.3088 36445TIP3 H174440 5.594 9.709 1.818 1.4134 -1.3827 -1.2637 36445TIP3 H274441 5.524 9.784 1.707 -0.3183 0.3284 0.9086 36446TIP3 OH274442 8.764 3.874 11.199 0.0946 0.6050 0.1984 36446TIP3 H174443 8.762 3.881 11.103 -0.2204 1.1420 0.2362 36446TIP3 H274444 8.838 3.816 11.218 0.8221 1.3373 -0.3322 36447TIP3 OH274445 3.764 7.466 10.673 -0.0907 0.1043 -0.1567 36447TIP3 H174446 3.675 7.494 10.651 0.2673 0.9144 -0.6170 36447TIP3 H274447 3.794 7.531 10.736 0.0903 -0.3148 0.1915 36448TIP3 OH274448 9.391 0.683 11.535 -0.6966 -0.5762 -0.1135 36448TIP3 H174449 9.478 0.664 11.571 -0.9383 0.1257 0.8792 36448TIP3 H274450 9.373 0.773 11.562 -1.8859 -0.8408 -0.0033 36449TIP3 OH274451 6.139 9.390 12.589 -0.0874 -0.3552 0.0196 36449TIP3 H174452 6.201 9.406 12.661 -0.1416 0.0872 -0.0301 36449TIP3 H274453 6.067 9.342 12.630 0.3327 -0.9708 0.0576 36450TIP3 OH274454 6.610 3.737 3.022 0.2750 -0.0325 0.3455 36450TIP3 H174455 6.581 3.647 3.010 -0.0905 0.0226 0.7722 36450TIP3 H274456 6.701 3.738 2.992 -0.3193 -0.0772 -1.5244 36451TIP3 OH274457 10.372 10.480 12.806 -0.1284 -0.9724 0.2135 36451TIP3 H174458 10.279 10.490 12.783 0.5044 1.9781 -1.7058 36451TIP3 H274459 10.413 10.448 12.726 0.5250 -2.5294 1.1397 36452TIP3 OH274460 1.383 5.336 1.744 0.8647 -0.3002 -0.1811 36452TIP3 H174461 1.478 5.338 1.751 0.7691 1.2759 1.2759 36452TIP3 H274462 1.365 5.338 1.650 2.2603 0.2133 -0.4517 36453TIP3 OH274463 6.373 6.022 13.361 0.1923 -0.0490 0.2697 36453TIP3 H174464 6.419 6.062 13.435 -2.9745 3.6996 0.5587 36453TIP3 H274465 6.284 6.007 13.393 -0.8591 0.2050 -2.2702 36454TIP3 OH274466 0.129 7.014 4.443 0.6857 -0.1604 -0.3035 36454TIP3 H174467 0.051 6.958 4.445 1.8246 -1.7886 1.3446 36454TIP3 H274468 0.121 7.069 4.521 0.7055 0.3772 -0.6763 36455TIP3 OH274469 7.095 6.664 0.798 -0.2829 -0.0437 -0.0266 36455TIP3 H174470 7.018 6.666 0.742 0.1984 0.6693 -0.6809 36455TIP3 H274471 7.100 6.752 0.836 -0.5128 -0.4674 1.0300 36456TIP3 OH274472 7.442 1.256 0.890 -0.0705 0.1045 -0.4883 36456TIP3 H174473 7.488 1.199 0.952 2.7342 0.3215 -2.2157 36456TIP3 H274474 7.446 1.343 0.930 0.5359 0.0275 -0.3832 36457TIP3 OH274475 9.404 6.563 3.502 0.0376 0.6438 -0.4718 36457TIP3 H174476 9.498 6.545 3.503 -0.0052 0.2078 -2.2635 36457TIP3 H274477 9.363 6.478 3.486 -0.6666 0.8664 0.0602 36458TIP3 OH274478 12.188 4.356 1.522 -0.3997 -0.4153 0.6030 36458TIP3 H174479 12.150 4.379 1.437 -1.3886 -0.7490 0.9467 36458TIP3 H274480 12.133 4.285 1.555 0.7693 -1.1977 0.9355 36459TIP3 OH274481 7.451 2.624 1.287 1.2475 -0.0181 0.6951 36459TIP3 H174482 7.520 2.646 1.223 1.9714 -0.6047 1.2503 36459TIP3 H274483 7.425 2.708 1.324 0.9200 0.3154 -0.2600 36460TIP3 OH274484 10.535 10.872 12.345 -0.0995 -0.0965 0.0864 36460TIP3 H174485 10.617 10.843 12.305 -1.0300 -1.5636 -0.8465 36460TIP3 H274486 10.468 10.817 12.305 -1.5219 0.8727 1.0384 36461TIP3 OH274487 6.715 8.999 9.744 0.1320 0.1696 0.3122 36461TIP3 H174488 6.733 8.945 9.667 -0.0274 0.8685 -0.2182 36461TIP3 H274489 6.621 8.992 9.757 -0.2449 1.9988 -1.0500 36462TIP3 OH274490 10.513 3.255 3.495 -0.0106 0.2690 -0.2843 36462TIP3 H174491 10.440 3.295 3.542 -0.3629 -0.3236 -0.3232 36462TIP3 H274492 10.586 3.259 3.558 -0.2681 0.1995 0.0213 36463TIP3 OH274493 8.601 12.164 3.313 0.0527 0.3145 -0.2479 36463TIP3 H174494 8.695 12.148 3.313 -0.0910 -0.5279 -0.6266 36463TIP3 H274495 8.561 12.078 3.312 -0.7310 0.6709 -0.6396 36464TIP3 OH274496 6.871 2.687 12.768 -0.2061 0.3036 -0.6160 36464TIP3 H174497 6.837 2.772 12.796 1.1526 0.9074 -0.7239 36464TIP3 H274498 6.794 2.629 12.768 -1.2345 1.6209 -0.9531 36465TIP3 OH274499 11.548 1.812 5.200 -0.2901 -0.2556 0.0985 36465TIP3 H174500 11.476 1.863 5.239 0.4702 0.6296 0.3869 36465TIP3 H274501 11.556 1.735 5.257 -0.5686 -0.0262 0.4569 36466TIP3 OH274502 0.396 0.422 11.331 0.3088 -0.1955 0.1362 36466TIP3 H174503 0.393 0.345 11.273 1.6414 0.0320 -0.2722 36466TIP3 H274504 0.319 0.413 11.387 -1.2387 -0.2671 -1.8633 36467TIP3 OH274505 10.296 11.254 1.202 -0.1320 0.0845 -0.0861 36467TIP3 H174506 10.375 11.239 1.255 -0.2828 -3.3123 -0.6002 36467TIP3 H274507 10.231 11.283 1.266 0.5731 -0.6363 1.0082 36468TIP3 OH274508 4.268 1.645 9.993 0.4833 0.0913 0.1402 36468TIP3 H174509 4.276 1.572 9.932 -0.5394 -0.9251 1.1710 36468TIP3 H274510 4.230 1.716 9.941 0.5565 -0.4306 -0.6418 36469TIP3 OH274511 4.037 10.035 13.629 0.1647 0.2646 -0.2256 36469TIP3 H174512 4.088 10.062 13.705 -0.1190 -1.1870 0.5217 36469TIP3 H274513 4.022 10.116 13.581 -0.3551 1.3937 1.6995 36470TIP3 OH274514 1.913 6.162 12.451 -0.2522 -0.1598 0.1714 36470TIP3 H174515 1.876 6.250 12.452 1.6340 0.7705 -2.2457 36470TIP3 H274516 1.970 6.159 12.528 1.5935 1.7645 -0.9873 36471TIP3 OH274517 7.823 3.267 3.913 -0.6489 0.3897 0.1406 36471TIP3 H174518 7.758 3.257 3.843 -1.9851 0.0708 1.3715 36471TIP3 H274519 7.772 3.296 3.988 0.5310 -0.5306 1.3365 36472TIP3 OH274520 1.984 8.189 13.138 0.1634 0.2774 0.6803 36472TIP3 H174521 1.975 8.173 13.044 -0.4549 3.1394 0.1610 36472TIP3 H274522 1.909 8.144 13.177 1.1873 -2.1355 0.0549 36473TIP3 OH274523 1.895 11.508 10.206 -0.2305 0.3518 0.0221 36473TIP3 H174524 1.929 11.545 10.124 0.4803 0.1080 0.1944 36473TIP3 H274525 1.927 11.568 10.274 0.2869 -0.1523 0.2321 36474TIP3 OH274526 7.943 10.317 1.782 -0.5011 -0.1156 -0.1872 36474TIP3 H174527 7.970 10.372 1.856 -0.0065 -0.9242 0.2391 36474TIP3 H274528 8.013 10.327 1.718 -0.7934 0.3631 -0.4396 36475TIP3 OH274529 3.611 4.812 3.841 -0.5317 0.3341 1.1642 36475TIP3 H174530 3.595 4.895 3.886 -0.2903 0.6825 0.6266 36475TIP3 H274531 3.706 4.799 3.849 -0.5724 0.0926 1.2699 36476TIP3 OH274532 6.974 10.925 3.873 0.1927 0.4260 -0.3202 36476TIP3 H174533 7.050 10.936 3.929 1.6475 0.5432 -2.2352 36476TIP3 H274534 6.922 10.856 3.915 1.5382 0.0681 0.8021 36477TIP3 OH274535 7.895 2.111 4.630 -0.6165 -0.0631 -0.5080 36477TIP3 H174536 7.885 2.081 4.720 1.7766 0.3740 -0.0177 36477TIP3 H274537 7.945 2.193 4.637 -0.4514 0.0303 -2.2200 36478TIP3 OH274538 2.883 9.999 12.636 -0.1004 -0.2936 0.4338 36478TIP3 H174539 2.870 10.094 12.631 -1.4315 -0.4454 0.5962 36478TIP3 H274540 2.978 9.988 12.643 0.3599 0.8944 -2.4898 36479TIP3 OH274541 1.970 9.287 5.030 -0.1818 -0.1541 -0.0281 36479TIP3 H174542 2.046 9.343 5.045 0.0570 -0.4815 -0.0238 36479TIP3 H274543 1.999 9.224 4.964 -0.4916 -0.1957 -0.1277 36480TIP3 OH274544 9.709 6.093 12.900 0.5383 0.1650 0.5385 36480TIP3 H174545 9.696 5.998 12.907 -0.3513 0.0261 -1.9907 36480TIP3 H274546 9.785 6.110 12.955 0.3653 -1.9176 1.5403 36481TIP3 OH274547 4.407 3.168 1.037 -0.0656 -0.0948 -0.1568 36481TIP3 H174548 4.489 3.204 1.071 0.6310 -0.6987 -1.1356 36481TIP3 H274549 4.357 3.245 1.009 -0.0089 0.3027 0.7945 36482TIP3 OH274550 8.047 2.930 10.829 0.2517 -0.0966 0.6432 36482TIP3 H174551 8.068 2.859 10.889 -0.7679 -1.2439 -0.3126 36482TIP3 H274552 7.951 2.932 10.826 0.2449 1.3889 0.7064 36483TIP3 OH274553 7.359 7.618 1.904 0.2283 0.4248 -0.4802 36483TIP3 H174554 7.277 7.654 1.869 0.7067 0.7553 -1.2849 36483TIP3 H274555 7.386 7.681 1.970 1.2301 1.7988 -2.0985 36484TIP3 OH274556 7.185 1.526 4.947 -0.5717 -0.0743 -0.4992 36484TIP3 H174557 7.090 1.532 4.935 -0.3482 0.3300 -2.3202 36484TIP3 H274558 7.200 1.552 5.038 -2.1511 0.3681 -0.3464 36485TIP3 OH274559 5.876 11.928 9.563 -0.3205 -0.1781 0.0223 36485TIP3 H174560 5.864 11.960 9.652 -2.4965 -1.9471 0.4420 36485TIP3 H274561 5.825 11.988 9.508 -0.3409 -0.0621 0.1686 36486TIP3 OH274562 12.000 7.083 9.476 -0.1944 -0.0524 0.3763 36486TIP3 H174563 11.918 7.118 9.442 -1.1222 -2.1701 0.3004 36486TIP3 H274564 11.975 7.033 9.554 1.2050 0.2698 1.0750 36487TIP3 OH274565 6.310 4.207 2.252 -0.4298 -0.1266 0.0000 36487TIP3 H174566 6.238 4.144 2.245 -1.3459 0.9584 -0.6304 36487TIP3 H274567 6.369 4.168 2.317 -0.9512 -1.6350 -0.3868 36488TIP3 OH274568 8.700 12.094 9.423 0.0536 -0.0215 -0.2882 36488TIP3 H174569 8.704 12.163 9.489 0.6698 -0.0909 -0.2468 36488TIP3 H274570 8.783 12.047 9.432 -0.8776 -1.5732 0.5366 36489TIP3 OH274571 1.272 2.190 14.139 0.5870 -0.0179 0.1348 36489TIP3 H174572 1.200 2.236 14.182 -0.7657 -2.1895 0.3568 36489TIP3 H274573 1.339 2.181 14.207 0.7519 1.2777 0.1690 36490TIP3 OH274574 6.657 9.161 10.563 -0.1772 0.1360 0.0744 36490TIP3 H174575 6.598 9.237 10.568 -2.4688 -1.5502 0.3544 36490TIP3 H274576 6.710 9.177 10.485 -1.7376 1.2805 -0.8019 36491TIP3 OH274577 4.919 11.997 1.284 0.4702 -0.5271 -0.3850 36491TIP3 H174578 4.841 12.051 1.281 2.2058 2.2039 0.3051 36491TIP3 H274579 4.908 11.944 1.363 -0.5478 -0.0021 -0.1552 36492TIP3 OH274580 6.402 1.267 2.756 -0.1851 0.3185 -0.1420 36492TIP3 H174581 6.340 1.273 2.683 0.8470 -2.8319 -1.4614 36492TIP3 H274582 6.459 1.343 2.746 -0.1972 0.0789 -2.5580 36493TIP3 OH274583 5.770 3.752 3.982 0.0684 -0.6557 0.1714 36493TIP3 H174584 5.803 3.688 3.919 -1.8402 0.7510 -2.4489 36493TIP3 H274585 5.849 3.795 4.016 1.1878 -0.4163 -2.4828 36494TIP3 OH274586 10.829 3.291 10.093 -0.2616 0.3136 -0.1176 36494TIP3 H174587 10.737 3.297 10.117 -0.2864 2.3980 -0.5446 36494TIP3 H274588 10.867 3.234 10.159 -1.6253 0.4170 0.8021 36495TIP3 OH274589 11.296 5.507 1.029 0.2669 -0.1634 0.2510 36495TIP3 H174590 11.361 5.511 0.959 1.7258 -1.8188 1.4485 36495TIP3 H274591 11.317 5.427 1.077 -3.6605 -1.7493 -0.2582 36496TIP3 OH274592 4.869 2.450 10.091 0.1998 0.2283 0.3619 36496TIP3 H174593 4.888 2.484 10.003 2.4045 -0.9730 0.3190 36496TIP3 H274594 4.795 2.391 10.077 1.3107 -0.9430 -0.9821 36497TIP3 OH274595 0.979 4.049 12.066 -0.1516 -0.3058 0.0265 36497TIP3 H174596 0.985 4.143 12.051 -2.0379 -0.3816 -1.5199 36497TIP3 H274597 1.025 4.009 11.992 -2.8694 -0.5812 -1.6436 36498TIP3 OH274598 0.888 6.356 11.211 0.0253 0.4203 0.1825 36498TIP3 H174599 0.868 6.349 11.117 1.3647 -0.7420 -0.0552 36498TIP3 H274600 0.935 6.438 11.219 -0.7100 0.8772 -0.0267 36499TIP3 OH274601 11.128 10.394 4.621 -0.6237 -0.1217 -0.6187 36499TIP3 H174602 11.177 10.393 4.703 -1.4341 -0.7983 -0.1196 36499TIP3 H274603 11.185 10.352 4.558 -0.0095 0.3621 -0.3974 36500TIP3 OH274604 8.339 2.543 5.212 0.0458 0.0234 -0.4985 36500TIP3 H174605 8.293 2.617 5.251 -1.2900 -1.5640 1.1100 36500TIP3 H274606 8.360 2.486 5.285 4.8127 0.5822 -1.0494 36501TIP3 OH274607 9.323 12.094 11.703 0.0945 -0.5973 -0.5168 36501TIP3 H174608 9.257 12.078 11.770 1.8711 -1.2949 1.1753 36501TIP3 H274609 9.318 12.188 11.686 -0.2858 -0.3669 0.7535 36502TIP3 OH274610 5.319 9.561 2.386 0.5469 -0.6249 0.2516 36502TIP3 H174611 5.322 9.650 2.422 1.0094 -0.2988 -0.5663 36502TIP3 H274612 5.364 9.507 2.451 -0.9436 -0.5340 1.4401 36503TIP3 OH274613 8.556 10.155 0.440 0.2208 0.2419 0.7427 36503TIP3 H174614 8.615 10.092 0.482 0.9260 -0.0839 -0.6924 36503TIP3 H274615 8.603 10.238 0.444 1.5288 -0.3040 -1.7603 36504TIP3 OH274616 9.552 10.172 13.571 0.4603 0.0195 -0.2874 36504TIP3 H174617 9.484 10.106 13.557 0.0664 0.2204 0.5806 36504TIP3 H274618 9.591 10.148 13.655 0.5439 0.6907 -0.1328 36505TIP3 OH274619 0.073 4.352 2.842 -0.2262 -0.4789 0.0720 36505TIP3 H174620 0.030 4.412 2.903 -1.2814 -1.7061 0.5833 36505TIP3 H274621 0.050 4.385 2.755 1.8690 1.7049 0.2220 36506TIP3 OH274622 11.330 12.258 3.844 -0.3165 0.6964 0.1821 36506TIP3 H174623 11.349 0.039 3.928 -0.8809 0.4433 0.4390 36506TIP3 H274624 11.293 12.174 3.867 3.6091 -1.4098 -0.2679 36507TIP3 OH274625 1.288 11.903 12.571 -0.3230 -0.5250 -0.1130 36507TIP3 H174626 1.316 11.857 12.650 -1.4196 2.0154 1.8736 36507TIP3 H274627 1.192 11.900 12.575 -0.4086 -0.8062 -1.6837 36508TIP3 OH274628 12.226 5.306 9.763 -0.0227 0.3562 -0.0576 36508TIP3 H174629 12.198 5.248 9.692 -1.9887 -1.0964 1.7387 36508TIP3 H274630 0.059 5.316 9.751 0.6132 -3.8546 -0.1339 36509TIP3 OH274631 11.710 0.867 1.681 0.4410 -0.3966 -0.2502 36509TIP3 H174632 11.679 0.794 1.734 -0.5293 0.2439 0.0947 36509TIP3 H274633 11.801 0.879 1.707 0.8098 -1.8748 -0.7719 36510TIP3 OH274634 0.293 6.325 12.366 -0.3858 -0.5163 -0.2256 36510TIP3 H174635 0.379 6.344 12.404 -0.4416 -1.0150 0.1599 36510TIP3 H274636 0.301 6.350 12.274 -0.0135 0.0046 -0.0558 36511TIP3 OH274637 4.015 6.919 9.348 0.5297 -0.7306 -0.2334 36511TIP3 H174638 3.972 6.858 9.287 0.8400 -0.4927 -0.7000 36511TIP3 H274639 4.074 6.971 9.292 1.1235 -0.7799 0.3312 36512TIP3 OH274640 0.229 0.806 10.806 -0.2760 -0.7682 0.4085 36512TIP3 H174641 0.309 0.844 10.772 -1.1258 -1.0640 -2.1306 36512TIP3 H274642 0.210 0.856 10.885 1.2640 0.7116 -0.1068 36513TIP3 OH274643 4.953 0.913 10.857 0.4004 -0.0463 -0.0010 36513TIP3 H174644 4.920 0.837 10.809 0.8335 -0.0094 -0.3591 36513TIP3 H274645 5.005 0.961 10.793 -2.0120 1.9879 -0.5588 36514TIP3 OH274646 8.260 3.932 13.060 0.4475 0.0987 -0.0664 36514TIP3 H174647 8.285 3.991 12.989 0.3301 0.5258 0.2429 36514TIP3 H274648 8.165 3.928 13.055 0.3843 0.6928 0.5046 36515TIP3 OH274649 5.367 3.262 4.458 -0.3083 -0.3046 0.4238 36515TIP3 H174650 5.392 3.337 4.513 -0.2589 -0.4560 0.6114 36515TIP3 H274651 5.450 3.221 4.435 -0.2995 0.0352 -0.1668 36516TIP3 OH274652 12.195 10.805 13.888 -0.2125 -0.3687 0.3893 36516TIP3 H174653 12.138 10.820 13.813 0.7222 -1.8609 -0.6526 36516TIP3 H274654 0.019 10.783 13.851 0.3132 -1.0001 1.8751 36517TIP3 OH274655 0.497 4.588 11.136 -0.1389 -0.0004 -0.3307 36517TIP3 H174656 0.585 4.553 11.150 0.5257 1.1874 -1.2801 36517TIP3 H274657 0.454 4.581 11.221 -0.1891 -3.3253 -0.4775 36518TIP3 OH274658 10.750 8.687 3.091 -0.0927 -0.2609 1.0792 36518TIP3 H174659 10.787 8.599 3.083 0.2066 -0.0812 0.3778 36518TIP3 H274660 10.657 8.675 3.075 -0.2515 -0.6143 2.1563 36519TIP3 OH274661 9.512 3.202 0.937 -0.3470 0.1043 -0.0655 36519TIP3 H174662 9.568 3.267 0.893 -0.7055 0.3253 -0.1971 36519TIP3 H274663 9.468 3.251 1.006 -0.8944 0.0837 -0.3963 36520TIP3 OH274664 8.752 3.449 3.240 0.0873 -0.5942 0.5143 36520TIP3 H174665 8.814 3.453 3.313 -2.7847 1.9338 3.1269 36520TIP3 H274666 8.677 3.400 3.275 -1.3945 0.7398 -0.6558 36521TIP3 OH274667 6.495 5.669 0.979 0.3923 -0.2966 0.3700 36521TIP3 H174668 6.590 5.672 0.987 0.2778 -1.3405 3.3030 36521TIP3 H274669 6.478 5.667 0.885 3.2962 -1.3746 -0.2063 36522TIP3 OH274670 6.625 9.638 2.746 0.2543 -0.3694 -0.1115 36522TIP3 H174671 6.669 9.715 2.711 0.6309 -1.1233 -1.3775 36522TIP3 H274672 6.667 9.622 2.830 0.3711 0.6170 0.0319 36523TIP3 OH274673 3.036 3.576 2.497 0.2818 0.0696 0.2134 36523TIP3 H174674 3.025 3.481 2.510 0.7066 -0.0421 -0.2190 36523TIP3 H274675 3.114 3.598 2.547 0.7629 0.0049 -0.4985 36524TIP3 OH274676 0.713 4.891 13.555 0.2670 0.2104 -0.3668 36524TIP3 H174677 0.787 4.922 13.503 -0.3527 2.9576 0.2256 36524TIP3 H274678 0.753 4.854 13.634 1.0802 -0.9033 -1.2754 36525TIP3 OH274679 6.185 1.358 9.291 0.1932 0.2319 0.4167 36525TIP3 H174680 6.125 1.405 9.234 0.4005 1.0242 0.8359 36525TIP3 H274681 6.272 1.390 9.268 0.4857 -0.9516 -0.2276 36526TIP3 OH274682 6.062 3.336 12.735 -0.3300 -0.0268 -0.1203 36526TIP3 H174683 5.996 3.389 12.780 -0.6378 0.2515 -0.8943 36526TIP3 H274684 6.049 3.248 12.769 1.3012 0.6197 2.4751 36527TIP3 OH274685 5.327 8.133 9.992 -0.3609 -0.2224 0.0964 36527TIP3 H174686 5.382 8.057 9.975 1.1733 0.9495 -0.4975 36527TIP3 H274687 5.388 8.200 10.023 -1.5325 1.0103 -0.1478 36528TIP3 OH274688 2.407 3.634 2.928 0.0204 0.1777 0.1009 36528TIP3 H174689 2.435 3.544 2.913 -0.2032 -0.1547 1.5015 36528TIP3 H274690 2.427 3.650 3.021 -1.6436 0.9185 0.3719 36529TIP3 OH274691 6.493 2.854 2.198 -0.0337 0.4577 0.2310 36529TIP3 H174692 6.583 2.835 2.174 0.0900 0.2145 0.8729 36529TIP3 H274693 6.498 2.888 2.287 -0.5827 0.3255 0.3183 36530TIP3 OH274694 8.943 7.712 10.612 0.3425 0.2580 -0.2135 36530TIP3 H174695 8.908 7.678 10.694 2.5864 0.5639 0.9680 36530TIP3 H274696 8.934 7.807 10.620 -0.6048 0.2364 -0.9156 36531TIP3 OH274697 5.274 1.594 10.033 0.1420 -0.2141 0.2389 36531TIP3 H174698 5.338 1.654 9.996 -0.1650 -0.8267 -1.3727 36531TIP3 H274699 5.189 1.627 10.004 -0.0588 -1.1296 -0.2782 36532TIP3 OH274700 4.534 6.409 13.247 0.1880 0.1700 -0.3674 36532TIP3 H174701 4.499 6.410 13.336 1.1278 -2.3473 0.1490 36532TIP3 H274702 4.488 6.478 13.201 -1.0630 0.8730 1.8123 36533TIP3 OH274703 11.547 9.425 11.699 -0.1335 0.1633 0.2171 36533TIP3 H174704 11.568 9.508 11.656 0.4143 -0.3630 -0.5872 36533TIP3 H274705 11.454 9.432 11.721 -0.6272 0.2212 -1.6881 36534TIP3 OH274706 7.316 1.563 1.730 -0.2541 -0.3212 -0.2368 36534TIP3 H174707 7.234 1.524 1.760 -0.5424 -0.8729 -1.6497 36534TIP3 H274708 7.318 1.544 1.636 0.5677 1.3588 -0.5936 36535TIP3 OH274709 9.315 10.194 10.804 0.5173 0.0484 0.1036 36535TIP3 H174710 9.369 10.126 10.764 -0.0275 0.5413 -1.5518 36535TIP3 H274711 9.229 10.153 10.816 0.2233 0.3761 -0.7809 36536TIP3 OH274712 0.961 11.746 11.432 -0.0624 0.1241 -0.3646 36536TIP3 H174713 0.981 11.671 11.488 -3.6799 0.0748 1.1333 36536TIP3 H274714 0.947 11.818 11.494 -1.3960 0.7743 -1.3812 36537TIP3 OH274715 3.507 12.102 12.373 0.3606 -0.1210 0.2667 36537TIP3 H174716 3.539 12.082 12.285 -0.4818 2.4151 -0.7261 36537TIP3 H274717 3.535 12.193 12.388 -1.6869 0.3565 1.5468 36538TIP3 OH274718 7.674 11.471 1.461 0.5425 -0.5049 -0.7144 36538TIP3 H174719 7.616 11.413 1.412 -0.5395 -0.9337 0.9807 36538TIP3 H274720 7.631 11.556 1.458 -1.2005 -1.1765 1.9734 36539TIP3 OH274721 5.113 6.910 12.660 0.4900 0.0821 0.4075 36539TIP3 H174722 5.125 6.890 12.568 -0.2070 -1.2688 0.5868 36539TIP3 H274723 5.030 6.958 12.663 0.3151 -0.2178 0.3735 36540TIP3 OH274724 4.575 6.594 11.365 -0.4075 0.2905 -0.4261 36540TIP3 H174725 4.635 6.665 11.387 1.4456 -1.6161 1.1764 36540TIP3 H274726 4.607 6.561 11.281 -0.3638 0.4730 -0.4798 36541TIP3 OH274727 5.247 10.418 10.759 -0.3728 0.0730 -0.2902 36541TIP3 H174728 5.340 10.430 10.741 -0.4310 2.6785 0.7775 36541TIP3 H274729 5.203 10.439 10.676 -0.0712 -0.4740 -0.5966 36542TIP3 OH274730 7.912 8.606 9.715 0.6388 -0.7112 -0.0565 36542TIP3 H174731 7.845 8.662 9.674 0.0540 -2.1267 -1.1251 36542TIP3 H274732 7.988 8.615 9.658 0.9875 0.0172 0.5206 36543TIP3 OH274733 11.121 11.765 13.860 0.2134 -0.0720 -0.1868 36543TIP3 H174734 11.149 11.674 13.853 0.0155 -0.0948 -0.7024 36543TIP3 H274735 11.028 11.763 13.837 -0.2280 0.0064 1.4481 36544TIP3 OH274736 2.229 1.724 10.936 -0.3943 -0.5049 0.4168 36544TIP3 H174737 2.200 1.647 10.987 -0.4314 -0.8257 -0.0855 36544TIP3 H274738 2.324 1.719 10.938 -0.3981 -0.9982 -0.2576 36545TIP3 OH274739 0.963 8.230 1.490 0.9228 -0.1935 0.0081 36545TIP3 H174740 0.981 8.153 1.437 1.1468 -1.8691 2.3646 36545TIP3 H274741 0.872 8.220 1.518 -0.3756 2.4595 -2.7148 36546TIP3 OH274742 0.525 1.075 13.958 0.7773 -0.3023 0.6274 36546TIP3 H174743 0.591 1.103 13.895 -1.0867 -1.4790 -2.0360 36546TIP3 H274744 0.573 1.066 14.041 3.2406 1.8165 -0.4359 36547TIP3 OH274745 5.612 11.448 1.129 0.6324 0.2828 -0.6677 36547TIP3 H174746 5.550 11.498 1.077 0.8187 0.3707 -0.8093 36547TIP3 H274747 5.573 11.443 1.216 0.0732 -0.3081 -0.9412 36548TIP3 OH274748 2.296 9.588 12.943 0.0815 0.3881 -0.0208 36548TIP3 H174749 2.309 9.509 12.996 0.1962 0.1106 -0.4554 36548TIP3 H274750 2.375 9.640 12.957 0.3885 0.0337 -0.3875 36549TIP3 OH274751 5.691 8.140 2.551 0.2433 -0.4845 -0.0497 36549TIP3 H174752 5.634 8.214 2.573 -1.0013 -1.2395 -0.6166 36549TIP3 H274753 5.737 8.121 2.633 -1.0782 -0.4911 0.7205 36550TIP3 OH274754 0.069 7.438 5.103 0.2377 -0.1614 0.1219 36550TIP3 H174755 0.118 7.417 5.183 1.0617 -1.3953 -0.6695 36550TIP3 H274756 0.002 7.501 5.132 0.1855 -0.9511 1.8727 36551TIP3 OH274757 4.026 5.196 13.655 -0.5373 0.1110 0.6112 36551TIP3 H174758 4.029 5.109 13.694 -0.0033 -0.3172 -0.3734 36551TIP3 H274759 3.958 5.242 13.705 -2.0995 -1.4252 -0.0072 36552TIP3 OH274760 11.698 12.201 0.445 0.1485 -0.2832 -0.5501 36552TIP3 H174761 11.778 12.222 0.397 0.5856 0.9423 0.6547 36552TIP3 H274762 11.700 12.259 0.521 -0.5186 -2.1236 0.9495 36553TIP3 OH274763 11.249 7.508 2.254 0.7969 -0.6440 -0.0845 36553TIP3 H174764 11.154 7.510 2.264 0.6965 -0.9482 -0.8606 36553TIP3 H274765 11.273 7.417 2.273 0.9671 -0.5023 0.3819 36554TIP3 OH274766 8.592 11.275 9.979 0.2162 -0.1408 0.5890 36554TIP3 H174767 8.642 11.259 10.059 0.2109 -0.3849 0.5427 36554TIP3 H274768 8.514 11.222 9.988 0.0530 0.0937 0.5738 36555TIP3 OH274769 0.327 3.865 11.441 -0.0065 0.7962 -0.3540 36555TIP3 H174770 0.390 3.925 11.400 -0.0587 1.8380 1.0326 36555TIP3 H274771 0.378 3.819 11.507 -0.5358 1.1329 0.2934 36556TIP3 OH274772 0.537 11.733 10.681 0.2811 0.0953 0.4217 36556TIP3 H174773 0.599 11.694 10.619 -1.8111 -0.5638 -1.4060 36556TIP3 H274774 0.513 11.817 10.642 0.0517 0.3573 1.1117 36557TIP3 OH274775 11.513 4.748 3.191 -0.2328 0.3961 -0.4952 36557TIP3 H174776 11.518 4.663 3.148 -1.1686 0.0242 0.1044 36557TIP3 H274777 11.603 4.780 3.192 0.1585 -0.6757 -0.5314 36558TIP3 OH274778 6.944 7.460 12.660 0.7172 0.1631 0.1633 36558TIP3 H174779 6.892 7.466 12.580 0.9060 0.9908 0.0947 36558TIP3 H274780 7.003 7.535 12.656 -0.0054 0.8495 1.6193 36559TIP3 OH274781 4.290 3.688 11.765 -0.4745 -0.1735 -0.6958 36559TIP3 H174782 4.220 3.752 11.761 -1.3565 -0.9780 0.8110 36559TIP3 H274783 4.365 3.737 11.799 -1.0960 0.1162 0.3065 36560TIP3 OH274784 10.283 5.345 14.209 -0.2937 -0.6412 -0.4252 36560TIP3 H174785 10.338 5.277 0.014 1.6363 1.0132 -0.1223 36560TIP3 H274786 10.287 5.331 14.115 1.2877 -0.1395 -0.4625 36561TIP3 OH274787 4.854 10.848 1.060 0.0089 0.0575 -0.6575 36561TIP3 H174788 4.849 10.816 1.150 0.5898 0.4569 -0.4841 36561TIP3 H274789 4.923 10.796 1.020 -1.5772 -1.5375 -1.4712 36562TIP3 OH274790 6.696 0.520 4.381 0.0683 0.3812 -0.0882 36562TIP3 H174791 6.722 0.428 4.381 -2.3198 -0.3832 1.2839 36562TIP3 H274792 6.754 0.561 4.446 -0.0252 -0.5556 0.6124 36563TIP3 OH274793 3.698 11.295 14.041 -0.8004 -0.7611 -0.0200 36563TIP3 H174794 3.720 11.204 14.062 1.1170 -0.0658 1.3498 36563TIP3 H274795 3.635 11.290 13.969 1.8586 -3.1115 -2.3969 36564TIP3 OH274796 4.211 3.543 12.802 -0.4089 -0.6089 0.4640 36564TIP3 H174797 4.159 3.525 12.881 -3.2658 0.3054 -1.0883 36564TIP3 H274798 4.237 3.635 12.812 -0.1222 -0.7081 0.6600 36565TIP3 OH274799 4.918 9.957 3.456 -0.0185 -0.2445 0.4420 36565TIP3 H174800 4.929 9.965 3.361 -0.7449 -2.6759 0.0648 36565TIP3 H274801 4.848 10.018 3.477 1.1348 1.4015 -0.3112 36566TIP3 OH274802 11.358 10.521 2.388 -0.0732 0.1411 -0.3712 36566TIP3 H174803 11.328 10.505 2.477 -0.8624 -0.5478 -0.7426 36566TIP3 H274804 11.438 10.468 2.380 1.4140 2.1280 0.6801 36567TIP3 OH274805 2.856 7.300 11.893 0.5307 0.8552 0.1480 36567TIP3 H174806 2.927 7.365 11.895 1.8596 -0.5420 0.5688 36567TIP3 H274807 2.883 7.233 11.956 -1.4200 0.4934 0.6624 36568TIP3 OH274808 7.147 10.517 4.240 -0.4612 -0.4134 0.5207 36568TIP3 H174809 7.200 10.552 4.169 -1.1832 -2.0201 -0.8829 36568TIP3 H274810 7.073 10.577 4.248 -0.0354 0.1314 0.3564 36569TIP3 OH274811 8.888 12.062 3.385 0.6588 -0.1017 0.5119 36569TIP3 H174812 8.847 11.980 3.411 -2.3306 1.3623 0.8579 36569TIP3 H274813 8.892 12.114 3.466 1.5431 0.4746 0.1127 36570TIP3 OH274814 8.803 10.326 10.998 0.1470 0.1250 -0.4551 36570TIP3 H174815 8.868 10.348 11.066 1.3366 0.9039 -1.7917 36570TIP3 H274816 8.722 10.367 11.029 0.4228 -0.3321 0.9506 36571TIP3 OH274817 7.749 0.511 4.288 0.8793 -0.0895 -0.1209 36571TIP3 H174818 7.692 0.473 4.354 -1.3017 1.5140 -0.9455 36571TIP3 H274819 7.823 0.547 4.337 -0.2783 0.3595 1.3683 36572TIP3 OH274820 2.394 3.352 0.448 0.3406 0.5657 -0.7369 36572TIP3 H174821 2.482 3.316 0.453 1.0841 2.2781 -0.8245 36572TIP3 H274822 2.337 3.279 0.472 1.9330 0.3601 3.1403 36573TIP3 OH274823 8.039 2.054 10.191 0.2594 -0.0894 -0.1631 36573TIP3 H174824 8.088 2.048 10.274 0.5368 -0.8641 -0.3724 36573TIP3 H274825 8.048 2.146 10.165 0.1264 0.1782 0.6879 36574TIP3 OH274826 5.037 7.613 10.324 -0.0358 -0.2120 0.1660 36574TIP3 H174827 5.130 7.636 10.328 -0.1235 0.3043 -0.5417 36574TIP3 H274828 5.032 7.549 10.253 -0.1066 -0.8298 0.7272 36575TIP3 OH274829 10.703 6.851 12.597 0.5506 -0.0285 0.0655 36575TIP3 H174830 10.729 6.893 12.679 -1.6039 -0.9996 1.3465 36575TIP3 H274831 10.692 6.759 12.621 0.7367 -0.4844 -1.5430 36576TIP3 OH274832 6.168 5.026 2.479 0.1642 -0.2168 0.2567 36576TIP3 H174833 6.093 5.058 2.428 0.5696 0.0638 -0.1751 36576TIP3 H274834 6.141 4.940 2.510 -1.2624 0.8523 2.1436 36577TIP3 OH274835 1.079 10.642 4.764 -0.2122 0.7729 -0.0538 36577TIP3 H174836 1.127 10.580 4.707 1.3045 1.9984 -0.1675 36577TIP3 H274837 1.087 10.726 4.720 -2.6188 1.0501 -0.1179 36578TIP3 OH274838 1.739 8.638 4.814 -0.4176 0.2751 0.1991 36578TIP3 H174839 1.655 8.598 4.792 -0.1641 -0.3512 0.3552 36578TIP3 H274840 1.769 8.590 4.891 -0.4280 1.2269 0.8176 36579TIP3 OH274841 7.192 8.920 4.026 0.1745 -0.0511 0.3707 36579TIP3 H174842 7.112 8.868 4.021 0.3715 -0.3536 0.2660 36579TIP3 H274843 7.249 8.871 4.086 1.1625 -1.0851 -1.3254 36580TIP3 OH274844 2.324 2.064 2.980 0.4232 0.2818 -0.7746 36580TIP3 H174845 2.294 2.002 2.914 -2.6136 -0.9606 1.5000 36580TIP3 H274846 2.376 2.011 3.040 -1.2853 0.0377 0.5919 36581TIP3 OH274847 1.483 5.021 4.827 0.0409 0.0204 0.3632 36581TIP3 H174848 1.392 5.005 4.805 0.3303 -0.1750 -0.7773 36581TIP3 H274849 1.520 4.933 4.840 0.0359 0.1056 1.0045 36582TIP3 OH274850 11.465 10.319 14.011 0.3546 -0.0839 0.1726 36582TIP3 H174851 11.513 10.359 14.084 2.3051 -0.1433 -1.0172 36582TIP3 H274852 11.533 10.289 13.951 -1.2000 0.0168 -1.7287 36583TIP3 OH274853 8.489 8.633 1.169 -0.3042 0.0330 -0.7667 36583TIP3 H174854 8.456 8.558 1.119 -0.0763 -0.6061 0.0116 36583TIP3 H274855 8.572 8.655 1.127 0.3284 -1.0752 -0.1483 36584TIP3 OH274856 10.731 9.236 13.191 -0.1561 -0.4202 0.1118 36584TIP3 H174857 10.656 9.235 13.250 0.4023 -1.2872 0.8435 36584TIP3 H274858 10.702 9.188 13.114 -1.1145 1.2954 -0.6601 36585TIP3 OH274859 4.716 2.215 9.988 -0.5305 -0.3345 0.2073 36585TIP3 H174860 4.737 2.126 10.016 -0.2658 -0.4574 -0.3828 36585TIP3 H274861 4.687 2.259 10.069 0.6544 -0.5466 0.7713 36586TIP3 OH274862 6.695 3.012 4.388 -0.0816 0.3613 0.5772 36586TIP3 H174863 6.699 3.106 4.405 1.8340 0.1895 1.4502 36586TIP3 H274864 6.785 2.982 4.404 0.0836 -1.1683 -2.4701 36587TIP3 OH274865 11.651 8.561 10.356 -0.7553 -0.4002 -0.0989 36587TIP3 H174866 11.670 8.591 10.445 -0.7988 -0.6763 0.0024 36587TIP3 H274867 11.692 8.475 10.349 -3.7742 -2.0909 0.8907 36588TIP3 OH274868 8.120 10.547 12.298 -0.0169 0.9386 0.2265 36588TIP3 H174869 8.109 10.629 12.249 -0.5572 0.4130 -0.5462 36588TIP3 H274870 8.157 10.486 12.234 -0.1257 0.4209 0.6557 36589TIP3 OH274871 11.140 4.783 14.007 -0.0497 0.0213 -0.0876 36589TIP3 H174872 11.210 4.783 14.073 -1.5642 2.0201 1.6752 36589TIP3 H274873 11.067 4.739 14.050 -0.6160 0.0465 -1.0109 36590TIP3 OH274874 4.378 1.097 10.016 -0.8242 -0.0097 0.1024 36590TIP3 H174875 4.327 1.123 10.092 -3.5603 -2.5754 -0.6472 36590TIP3 H274876 4.320 1.111 9.942 0.5881 -0.5636 -1.1675 36591TIP3 OH274877 3.940 0.993 12.597 -0.0560 1.0801 0.0484 36591TIP3 H174878 3.954 1.085 12.618 -0.0899 0.5580 2.8716 36591TIP3 H274879 4.026 0.960 12.572 0.2273 1.5982 0.3274 36592TIP3 OH274880 9.940 11.793 12.666 0.0226 -0.3161 -0.4974 36592TIP3 H174881 10.002 11.866 12.664 -0.7999 0.4198 -0.0268 36592TIP3 H274882 9.868 11.822 12.609 -1.9231 0.7704 2.3300 36593TIP3 OH274883 1.164 2.093 3.720 -0.1060 0.0786 -0.0314 36593TIP3 H174884 1.168 2.174 3.771 0.6367 -1.3306 2.2970 36593TIP3 H274885 1.076 2.059 3.737 -0.5476 0.5265 -1.3007 36594TIP3 OH274886 11.539 4.493 0.354 0.7181 0.0958 0.0490 36594TIP3 H174887 11.498 4.455 0.432 0.3365 -0.2221 -0.2980 36594TIP3 H274888 11.481 4.565 0.329 0.4742 -0.2263 -0.3264 36595TIP3 OH274889 1.450 8.857 1.398 -0.0966 -0.2685 0.1415 36595TIP3 H174890 1.487 8.776 1.363 -1.2497 -0.1600 -1.4581 36595TIP3 H274891 1.411 8.831 1.482 -1.2169 -1.6171 -0.7400 36596TIP3 OH274892 2.073 8.020 3.276 -0.9426 0.1800 -0.0375 36596TIP3 H174893 1.995 8.005 3.222 -1.1106 -0.0998 0.2865 36596TIP3 H274894 2.147 8.006 3.216 -1.1122 -0.8445 -0.0181 36597TIP3 OH274895 11.974 6.693 4.326 0.6677 -0.4643 -0.6088 36597TIP3 H174896 12.005 6.768 4.275 0.1243 -0.6885 -1.2833 36597TIP3 H274897 12.004 6.616 4.276 1.4122 -0.7180 0.1868 36598TIP3 OH274898 10.968 6.067 3.728 0.3180 -0.0724 0.2935 36598TIP3 H174899 10.962 6.071 3.632 -0.8563 -0.7084 0.3171 36598TIP3 H274900 11.050 6.022 3.745 -0.4566 -1.9203 -0.4978 36599TIP3 OH274901 1.154 3.231 13.928 -0.1533 0.1915 0.1975 36599TIP3 H174902 1.188 3.248 14.016 -1.8317 -0.1699 0.9643 36599TIP3 H274903 1.185 3.143 13.907 -1.6496 -0.7023 1.4656 36600TIP3 OH274904 8.764 7.788 11.814 -0.1523 -0.2592 0.4667 36600TIP3 H174905 8.702 7.853 11.781 -1.0929 -1.5544 -0.4056 36600TIP3 H274906 8.748 7.710 11.761 1.6156 -0.9194 0.8287 36601TIP3 OH274907 1.160 0.855 2.396 0.0635 0.3073 -0.0399 36601TIP3 H174908 1.187 0.774 2.351 -0.0071 -0.1352 0.7078 36601TIP3 H274909 1.080 0.882 2.351 -0.6885 -0.8070 0.6012 36602TIP3 OH274910 0.561 0.765 1.180 -0.7047 0.6748 0.7868 36602TIP3 H174911 0.514 0.812 1.248 -1.6363 2.8059 -1.1845 36602TIP3 H274912 0.571 0.829 1.109 2.5250 -0.5846 -0.1104 36603TIP3 OH274913 4.873 11.064 8.729 -0.2072 -0.2839 0.0146 36603TIP3 H174914 4.860 11.128 8.799 -0.5384 0.0272 -0.3243 36603TIP3 H274915 4.909 11.115 8.656 -0.7702 -0.4140 -0.3638 36604TIP3 OH274916 11.903 8.745 2.746 0.3409 -0.5010 -0.0593 36604TIP3 H174917 11.880 8.804 2.818 -0.2503 -0.9709 0.1440 36604TIP3 H274918 11.940 8.668 2.789 -1.3671 -1.4152 -0.1394 36605TIP3 OH274919 3.329 3.322 12.142 -0.0368 -0.0484 -0.6127 36605TIP3 H174920 3.249 3.285 12.178 -0.0132 -0.8824 -1.3792 36605TIP3 H274921 3.367 3.251 12.090 2.5336 -0.5929 1.7506 36606TIP3 OH274922 3.421 11.369 4.539 0.5417 -0.3900 0.5255 36606TIP3 H174923 3.389 11.279 4.539 0.5109 -0.3908 -0.6762 36606TIP3 H274924 3.470 11.378 4.457 1.0434 0.5158 0.9034 36607TIP3 OH274925 10.590 11.542 12.260 -0.3397 0.3133 -0.1249 36607TIP3 H174926 10.682 11.515 12.256 -0.5297 -0.3721 0.0818 36607TIP3 H274927 10.591 11.621 12.314 -0.0343 -0.4672 1.0547 36608TIP3 OH274928 3.982 2.674 10.830 -0.0885 -0.2385 -0.0888 36608TIP3 H174929 4.047 2.666 10.900 -1.0094 0.6207 0.8949 36608TIP3 H274930 3.906 2.625 10.862 0.1062 -1.4009 -1.3133 36609TIP3 OH274931 3.051 8.415 0.097 -0.6119 -0.0910 0.1329 36609TIP3 H174932 2.961 8.385 0.111 -0.4162 -1.0205 -0.5158 36609TIP3 H274933 3.099 8.388 0.175 -0.4142 -1.6021 -0.4875 36610TIP3 OH274934 3.541 10.494 9.446 -0.2528 0.0848 0.1734 36610TIP3 H174935 3.549 10.411 9.494 -0.2299 0.4473 0.8071 36610TIP3 H274936 3.467 10.480 9.387 -2.5587 0.7096 2.6580 36611TIP3 OH274937 8.662 3.544 1.207 0.1673 -0.0215 -0.0899 36611TIP3 H174938 8.648 3.450 1.199 -1.3557 0.2471 -1.2484 36611TIP3 H274939 8.756 3.555 1.217 0.4189 -1.6260 -0.5576 36612TIP3 OH274940 12.011 5.723 0.554 0.4543 0.0950 0.5461 36612TIP3 H174941 11.949 5.761 0.617 0.5932 0.5278 0.4187 36612TIP3 H274942 12.060 5.797 0.520 -1.3940 0.2703 -2.0733 36613TIP3 OH274943 0.963 10.803 13.579 0.0710 -0.1725 1.2365 36613TIP3 H174944 0.933 10.762 13.660 0.0310 1.6943 2.2267 36613TIP3 H274945 1.046 10.845 13.602 0.3446 -0.0724 0.1554 36614TIP3 OH274946 3.501 9.514 0.207 0.0517 0.5869 0.2068 36614TIP3 H174947 3.503 9.418 0.200 2.8100 0.4406 1.6519 36614TIP3 H274948 3.592 9.540 0.192 -0.3148 2.8285 1.5164 36615TIP3 OH274949 12.049 7.143 3.740 0.3532 0.1945 0.0525 36615TIP3 H174950 12.067 7.237 3.744 0.1861 0.3378 -1.6299 36615TIP3 H274951 12.097 7.113 3.662 -0.5311 -0.8806 -0.1057 36616TIP3 OH274952 6.786 9.700 11.293 -0.3535 -0.0965 0.5151 36616TIP3 H174953 6.848 9.634 11.325 -0.4649 -0.3551 0.1985 36616TIP3 H274954 6.825 9.784 11.318 1.6725 -0.0743 -2.2525 36617TIP3 OH274955 0.983 12.059 3.604 0.2808 -0.2024 0.3297 36617TIP3 H174956 1.076 12.044 3.619 -0.3154 -3.6251 1.4125 36617TIP3 H274957 0.966 12.021 3.518 -0.2862 -0.5655 0.5942 36618TIP3 OH274958 11.928 8.985 10.682 0.4376 0.8957 0.0272 36618TIP3 H174959 11.906 8.956 10.594 1.1924 -1.4398 0.5253 36618TIP3 H274960 11.925 8.905 10.735 1.4291 1.9727 1.8189 36619TIP3 OH274961 11.187 11.179 13.017 0.2919 -0.0187 0.1975 36619TIP3 H174962 11.161 11.211 12.930 -0.0744 1.6480 0.8734 36619TIP3 H274963 11.110 11.196 13.072 0.8111 -0.2947 1.0210 36620TIP3 OH274964 11.497 9.367 2.889 -0.0200 0.2936 1.0204 36620TIP3 H174965 11.484 9.404 2.976 -0.7094 1.1746 0.5595 36620TIP3 H274966 11.544 9.435 2.841 -0.1447 0.0474 0.5402 36621TIP3 OH274967 5.086 2.110 0.556 -0.0820 0.0975 0.2986 36621TIP3 H174968 5.095 2.065 0.641 -0.1208 0.2851 0.4015 36621TIP3 H274969 4.999 2.085 0.525 -0.2932 0.4773 0.5756 36622TIP3 OH274970 8.037 9.860 4.229 -0.6598 0.4133 0.6530 36622TIP3 H174971 7.949 9.897 4.217 -0.8052 -0.4288 -1.2036 36622TIP3 H274972 8.022 9.768 4.248 -0.1956 0.1171 -0.3348 36623TIP3 OH274973 0.879 8.436 4.021 0.3257 0.0019 0.2249 36623TIP3 H174974 0.829 8.355 4.005 -0.0195 -0.3244 2.5836 36623TIP3 H274975 0.931 8.448 3.941 -1.1438 -1.3942 -1.0356 36624TIP3 OH274976 4.417 12.003 0.359 0.2792 0.0082 0.4159 36624TIP3 H174977 4.509 12.025 0.344 0.2999 -1.1721 -1.7337 36624TIP3 H274978 4.373 12.031 0.278 -1.0563 -0.3806 0.9840 36625TIP3 OH274979 4.214 8.414 9.454 -0.0600 -0.2408 0.8096 36625TIP3 H174980 4.227 8.338 9.510 0.1475 0.2437 1.4356 36625TIP3 H274981 4.141 8.390 9.397 1.5731 -1.8981 -0.7516 36626TIP3 OH274982 7.931 1.985 12.005 -0.4452 -0.3900 0.3524 36626TIP3 H174983 7.865 1.983 12.075 -1.5132 -0.1473 -0.6078 36626TIP3 H274984 7.880 1.997 11.925 0.5546 -2.6675 -0.7082 36627TIP3 OH274985 10.278 11.963 0.600 0.3719 -0.5881 0.6278 36627TIP3 H174986 10.261 11.902 0.672 0.7351 -0.8313 0.5125 36627TIP3 H274987 10.344 11.919 0.547 0.6856 -0.0692 0.5760 36628TIP3 OH274988 7.117 5.656 10.147 0.3126 -0.1765 0.3366 36628TIP3 H174989 7.168 5.579 10.173 1.0178 0.0697 -0.2707 36628TIP3 H274990 7.154 5.682 10.063 0.8101 1.4528 1.0145 36629TIP3 OH274991 1.820 4.080 1.959 -0.4192 -0.3151 0.5687 36629TIP3 H174992 1.759 4.115 2.024 0.6630 0.5049 1.1758 36629TIP3 H274993 1.899 4.134 1.968 -0.9097 1.2533 -2.8878 36630TIP3 OH274994 10.696 8.643 9.212 -0.4073 0.7789 0.3872 36630TIP3 H174995 10.624 8.660 9.151 0.0033 1.0058 -0.0337 36630TIP3 H274996 10.773 8.680 9.170 -0.1313 1.0059 1.0797 36631TIP3 OH274997 1.646 10.637 12.971 0.3841 0.0261 -0.3552 36631TIP3 H174998 1.560 10.655 12.932 -0.5788 0.3375 1.7583 36631TIP3 H274999 1.689 10.722 12.974 0.3753 0.0376 -0.5324 36632TIP3 OH275000 3.999 9.561 2.905 -0.5026 -0.2346 0.1298 36632TIP3 H175001 4.067 9.534 2.844 -0.1680 0.2719 0.2696 36632TIP3 H275002 4.041 9.558 2.991 -0.5177 0.4946 0.1735 36633TIP3 OH275003 10.047 5.548 14.215 0.0296 -0.2671 0.1327 36633TIP3 H175004 9.994 5.628 14.223 -0.6618 -0.7683 0.6121 36633TIP3 H275005 10.089 5.539 0.067 0.4941 -0.1585 -0.0789 36634TIP3 OH275006 11.647 4.167 2.785 0.0275 -0.3279 -0.5987 36634TIP3 H175007 11.679 4.182 2.696 1.5605 -0.7317 -0.1456 36634TIP3 H275008 11.554 4.148 2.774 -0.1550 1.1411 -1.9658 36635TIP3 OH275009 10.875 1.854 12.854 0.4954 0.4953 -0.6019 36635TIP3 H175010 10.944 1.810 12.903 0.6929 0.5105 -0.8659 36635TIP3 H275011 10.800 1.856 12.915 0.2989 -0.6994 -0.7692 36636TIP3 OH275012 10.553 6.673 2.711 0.3931 0.4065 -0.4429 36636TIP3 H175013 10.644 6.704 2.711 0.3189 0.6207 -0.5069 36636TIP3 H275014 10.551 6.608 2.781 1.1527 -1.2282 -1.8643 36637TIP3 OH275015 10.691 4.068 2.272 0.0807 0.4989 0.1720 36637TIP3 H175016 10.752 4.052 2.344 -0.1202 -1.7130 -0.0769 36637TIP3 H275017 10.617 4.113 2.312 0.9751 1.3842 0.8655 36638TIP3 OH275018 0.389 6.181 0.083 -0.0492 -0.1462 -0.0147 36638TIP3 H175019 0.334 6.250 0.121 1.3598 1.1836 -0.2784 36638TIP3 H275020 0.382 6.108 0.144 -0.7639 0.6057 0.8323 36639TIP3 OH275021 3.156 7.636 14.057 0.3529 -0.0519 -0.8535 36639TIP3 H175022 3.115 7.675 13.980 0.8642 1.9198 -0.1924 36639TIP3 H275023 3.090 7.643 14.125 0.4392 -0.3778 -0.7362 36640TIP3 OH275024 10.605 12.099 12.777 0.3410 0.1135 0.2408 36640TIP3 H175025 10.616 12.114 12.683 -0.6254 -0.7918 -0.0404 36640TIP3 H275026 10.518 12.134 12.797 0.4204 0.0339 0.7379 36641TIP3 OH275027 4.955 6.872 3.367 -0.2540 -0.3247 0.0437 36641TIP3 H175028 4.873 6.912 3.398 0.0311 0.2956 0.0104 36641TIP3 H275029 4.929 6.823 3.289 -0.6065 -0.2069 0.0832 36642TIP3 OH275030 4.816 4.126 0.649 -0.2888 -0.4556 0.0284 36642TIP3 H175031 4.848 4.166 0.568 -0.3394 -0.3900 0.0409 36642TIP3 H275032 4.737 4.176 0.671 1.6892 2.0421 2.1319 36643TIP3 OH275033 0.278 12.239 1.046 0.1350 -0.4498 0.2257 36643TIP3 H175034 0.372 12.250 1.062 -0.4410 2.0588 2.7405 36643TIP3 H275035 0.263 0.014 0.959 1.3534 0.2271 0.2840 36644TIP3 OH275036 4.089 2.690 2.297 0.0189 0.6092 0.4345 36644TIP3 H175037 4.071 2.783 2.286 0.0514 0.6850 1.0379 36644TIP3 H275038 4.185 2.684 2.299 0.0258 0.7812 2.1704 36645TIP3 OH275039 2.234 4.676 0.631 -0.3098 0.2367 -0.2144 36645TIP3 H175040 2.264 4.680 0.540 -0.7802 -2.4779 -0.5603 36645TIP3 H275041 2.140 4.663 0.624 -0.2700 -0.5790 0.6254 36646TIP3 OH275042 8.147 10.004 13.489 0.2295 -0.4939 0.0416 36646TIP3 H175043 8.192 10.027 13.408 0.0429 -1.0317 -0.2269 36646TIP3 H275044 8.108 10.085 13.520 -0.2756 -0.4169 -0.7792 36647TIP3 OH275045 8.611 3.609 0.774 -0.6527 -0.2564 -0.1880 36647TIP3 H175046 8.538 3.548 0.769 0.8154 -2.0787 -0.4360 36647TIP3 H275047 8.640 3.619 0.683 -0.6454 0.5346 -0.1050 36648TIP3 OH275048 11.704 2.530 3.569 0.0933 0.9061 -0.1768 36648TIP3 H175049 11.660 2.613 3.554 -1.5492 -0.0524 -0.9302 36648TIP3 H275050 11.760 2.518 3.492 -2.6618 -0.4611 -2.1435 36649TIP3 OH275051 7.436 8.449 12.594 -0.9978 0.1952 -0.0611 36649TIP3 H175052 7.341 8.444 12.601 -1.1892 -1.4293 -2.5447 36649TIP3 H275053 7.462 8.365 12.555 1.3769 0.9121 -0.2103 36650TIP3 OH275054 4.904 12.238 4.945 -0.3552 -0.0371 0.3893 36650TIP3 H175055 4.910 0.072 4.942 0.9277 -0.0813 0.7793 36650TIP3 H275056 4.949 12.214 5.026 -0.2659 -0.9946 0.0639 36651TIP3 OH275057 10.432 7.562 10.127 -0.7701 0.0680 0.0529 36651TIP3 H175058 10.399 7.516 10.205 -0.2588 2.0716 1.5413 36651TIP3 H275059 10.392 7.648 10.132 0.0659 0.5658 -1.3769 36652TIP3 OH275060 7.808 4.755 12.646 0.2697 0.2625 0.1269 36652TIP3 H175061 7.787 4.663 12.665 2.6508 -0.0415 1.6530 36652TIP3 H275062 7.792 4.801 12.728 1.4591 0.7444 0.1013 36653TIP3 OH275063 11.717 11.139 0.384 0.0124 0.0948 0.6696 36653TIP3 H175064 11.799 11.136 0.433 0.0201 0.3328 0.6759 36653TIP3 H275065 11.715 11.058 0.334 0.8940 0.6891 -0.3649 36654TIP3 OH275066 0.653 11.328 3.664 -0.1715 -0.3207 -0.1516 36654TIP3 H175067 0.701 11.285 3.592 1.7328 2.0383 -0.4260 36654TIP3 H275068 0.721 11.347 3.729 -0.9635 1.8691 0.0960 36655TIP3 OH275069 3.015 1.288 11.835 0.3090 -0.1685 0.3741 36655TIP3 H175070 3.031 1.230 11.761 -0.2066 -2.1409 1.7405 36655TIP3 H275071 2.924 1.316 11.825 -0.1290 -1.3762 0.8657 36656TIP3 OH275072 12.062 4.312 9.366 0.3123 0.4865 0.7538 36656TIP3 H175073 12.035 4.382 9.306 1.1883 -0.4261 -0.7490 36656TIP3 H275074 12.155 4.299 9.348 0.2904 -0.7070 1.3961 36657TIP3 OH275075 3.475 1.521 10.480 0.3008 -0.0613 -0.1045 36657TIP3 H175076 3.535 1.519 10.555 0.1617 -1.5064 0.0037 36657TIP3 H275077 3.389 1.502 10.518 -0.2979 2.1355 -0.2349 36658TIP3 OH275078 6.258 8.287 12.029 0.1580 0.1861 -0.3544 36658TIP3 H175079 6.337 8.339 12.039 0.1404 -0.0417 1.4542 36658TIP3 H275080 6.188 8.343 12.063 -0.1262 -0.3415 -0.0442 36659TIP3 OH275081 6.256 0.384 4.826 -0.2163 -0.1872 -0.5404 36659TIP3 H175082 6.201 0.392 4.748 -0.5857 -0.9415 -0.3654 36659TIP3 H275083 6.196 0.356 4.895 -0.2167 2.0310 0.4273 36660TIP3 OH275084 8.107 1.992 12.920 -0.2814 0.3318 0.1592 36660TIP3 H175085 8.128 2.055 12.988 1.1542 -0.6513 0.6862 36660TIP3 H275086 8.012 1.982 12.924 -0.5337 2.3664 0.1044 36661TIP3 OH275087 2.408 2.431 11.904 -0.2523 -0.3473 -0.2703 36661TIP3 H175088 2.362 2.370 11.962 0.4091 0.1800 0.8534 36661TIP3 H275089 2.495 2.440 11.943 -0.4027 1.4782 -0.2577 36662TIP3 OH275090 8.051 3.708 11.549 -0.2844 0.7749 -0.1879 36662TIP3 H175091 8.002 3.786 11.573 1.1649 1.8373 -0.4942 36662TIP3 H275092 8.016 3.639 11.605 -1.8284 1.5516 -0.1455 36663TIP3 OH275093 6.246 10.306 4.538 -0.2511 -0.8335 -0.9523 36663TIP3 H175094 6.179 10.303 4.470 0.5747 0.3039 -1.8450 36663TIP3 H275095 6.322 10.347 4.496 0.1780 0.1824 0.7437 36664TIP3 OH275096 1.699 9.022 9.720 -0.0014 0.5457 -0.2348 36664TIP3 H175097 1.678 8.939 9.678 0.0404 0.8019 -0.7617 36664TIP3 H275098 1.677 9.089 9.655 -1.1581 1.0246 0.6203 36665TIP3 OH275099 1.603 1.182 3.510 -0.1544 -0.2981 0.0103 36665TIP3 H175100 1.689 1.139 3.518 0.1148 0.2018 -0.1332 36665TIP3 H275101 1.624 1.272 3.484 -0.5683 0.5400 2.2879 36666TIP3 OH275102 6.383 5.225 12.091 -0.1904 0.4399 -0.3148 36666TIP3 H175103 6.288 5.220 12.078 -0.0202 -1.0545 -1.2625 36666TIP3 H275104 6.406 5.144 12.137 0.5479 1.0876 0.4738 36667TIP3 OH275105 11.380 11.390 1.179 -0.1588 -0.1001 0.1630 36667TIP3 H175106 11.356 11.376 1.087 -0.5988 -1.7277 0.4877 36667TIP3 H275107 11.352 11.479 1.198 -1.9441 -0.4180 -0.7485 36668TIP3 OH275108 3.860 3.276 11.767 -0.5862 0.0091 -0.7166 36668TIP3 H175109 3.948 3.240 11.757 -0.5219 -0.5083 1.3189 36668TIP3 H275110 3.866 3.334 11.843 -1.4855 1.7868 -1.9357 36669TIP3 OH275111 2.347 3.117 11.643 -0.3199 -0.0276 -0.4613 36669TIP3 H175112 2.319 3.208 11.644 -1.3516 -0.3095 1.8050 36669TIP3 H275113 2.266 3.067 11.636 0.0151 -0.7756 0.6439 36670TIP3 OH275114 0.033 8.621 0.607 0.0492 -0.6619 1.0450 36670TIP3 H175115 12.207 8.583 0.601 -0.6909 0.9971 0.6833 36670TIP3 H275116 0.090 8.548 0.631 -0.9521 -2.4536 -1.5819 36671TIP3 OH275117 1.531 8.167 1.030 -0.2311 -0.4879 0.1435 36671TIP3 H175118 1.581 8.227 0.975 -0.8297 0.8457 0.9944 36671TIP3 H275119 1.458 8.138 0.975 -1.2692 1.4398 0.4132 36672TIP3 OH275120 0.406 0.592 0.736 0.4003 0.0105 0.0287 36672TIP3 H175121 0.347 0.572 0.808 -0.5037 0.1736 -0.6490 36672TIP3 H275122 0.494 0.573 0.771 0.1437 1.5800 1.6851 36673TIP3 OH275123 0.911 8.918 1.728 0.0054 0.2173 0.1348 36673TIP3 H175124 0.879 8.851 1.668 1.5415 -2.6614 2.2989 36673TIP3 H275125 0.993 8.948 1.688 0.9797 -1.6141 0.6509 36674TIP3 OH275126 3.223 7.636 0.515 -0.4691 0.2101 -0.5455 36674TIP3 H175127 3.244 7.543 0.511 0.6366 0.3833 0.5693 36674TIP3 H275128 3.169 7.645 0.594 -1.5950 0.3433 -1.3177 36675TIP3 OH275129 6.855 10.989 0.859 -0.1573 0.0451 0.3743 36675TIP3 H175130 6.841 11.020 0.949 -1.0930 1.3061 -0.1668 36675TIP3 H275131 6.924 10.923 0.867 -1.0301 -0.7264 2.1610 36676TIP3 OH275132 6.210 11.853 11.344 0.2080 0.0894 -0.1426 36676TIP3 H175133 6.280 11.794 11.315 1.5206 2.1323 -1.4187 36676TIP3 H275134 6.135 11.796 11.357 1.2948 -1.8300 -1.6195 36677TIP3 OH275135 6.710 10.604 9.797 -0.4077 0.1151 0.3028 36677TIP3 H175136 6.648 10.611 9.870 0.8714 -0.9488 1.5432 36677TIP3 H275137 6.656 10.587 9.721 -1.8357 1.7452 0.8883 36678TIP3 OH275138 3.738 2.001 0.004 -0.0141 -0.6830 0.2944 36678TIP3 H175139 3.741 1.916 0.048 -2.7454 -1.5968 -1.0485 36678TIP3 H275140 3.780 1.986 14.152 -5.5835 -2.7246 -2.6055 36679TIP3 OH275141 4.433 6.451 13.526 0.3539 -0.2042 0.1995 36679TIP3 H175142 4.389 6.532 13.553 -2.2184 -1.5713 0.3853 36679TIP3 H275143 4.474 6.418 13.606 0.6420 0.4105 0.3181 36680TIP3 OH275144 3.065 9.163 1.394 0.1319 -0.5992 -0.0821 36680TIP3 H175145 3.054 9.115 1.312 -1.5207 -0.2003 -0.1317 36680TIP3 H275146 2.986 9.218 1.400 1.0931 0.7400 0.8737 36681TIP3 OH275147 1.733 4.229 10.937 -0.0815 0.1930 0.2488 36681TIP3 H175148 1.676 4.291 10.984 -0.1978 0.3442 -0.0897 36681TIP3 H275149 1.728 4.257 10.845 0.3304 0.0426 0.1797 36682TIP3 OH275150 3.996 7.455 0.837 0.3210 0.2375 0.3008 36682TIP3 H175151 3.920 7.503 0.802 -1.2071 -1.4473 1.1048 36682TIP3 H275152 4.024 7.506 0.913 1.3450 1.9593 -1.1507 36683TIP3 OH275153 7.713 8.274 12.743 -0.2471 -0.3680 0.1515 36683TIP3 H175154 7.716 8.335 12.817 0.3243 -0.1852 -0.0170 36683TIP3 H275155 7.759 8.197 12.774 1.2851 0.2485 -0.4829 36684TIP3 OH275156 10.009 10.112 8.317 -0.2923 -0.2024 -0.6790 36684TIP3 H175157 9.945 10.183 8.307 1.0821 1.0334 -0.9165 36684TIP3 H275158 10.094 10.154 8.313 0.5733 -1.7676 0.0464 36685TIP3 OH275159 6.156 7.082 13.933 -0.1417 0.0958 -0.2472 36685TIP3 H175160 6.153 7.067 13.838 0.5573 -1.7491 -0.0304 36685TIP3 H275161 6.104 7.161 13.947 -0.4361 0.2843 -2.1389 36686TIP3 OH275162 3.893 0.598 2.670 -0.0208 0.3660 0.1610 36686TIP3 H175163 3.835 0.583 2.595 0.6160 -0.4846 -0.1760 36686TIP3 H275164 3.947 0.673 2.643 0.6798 -0.3603 -0.5513 36687TIP3 OH275165 4.846 4.080 1.969 -0.1433 0.3116 -0.1389 36687TIP3 H175166 4.776 4.078 2.034 0.7170 1.0038 0.8369 36687TIP3 H275167 4.862 3.989 1.947 -0.6849 0.0949 0.3635 36688TIP3 OH275168 7.408 1.273 1.265 0.7974 0.1629 0.0818 36688TIP3 H175169 7.367 1.243 1.346 1.5379 -0.4996 0.2290 36688TIP3 H275170 7.337 1.281 1.203 0.4467 -0.9597 0.3270 36689TIP3 OH275171 2.226 9.482 12.416 -0.0632 -0.1790 -0.1248 36689TIP3 H175172 2.272 9.454 12.495 -1.7960 1.3745 1.5066 36689TIP3 H275173 2.291 9.531 12.366 1.4260 -2.2703 -0.3892 36690TIP3 OH275174 10.027 9.093 10.760 -0.0594 -0.0584 0.4408 36690TIP3 H175175 9.962 9.160 10.738 1.3897 1.5202 0.6861 36690TIP3 H275176 9.977 9.012 10.770 -1.5141 0.1488 -3.4425 36691TIP3 OH275177 1.131 5.723 1.998 0.6800 0.3846 0.2096 36691TIP3 H175178 1.181 5.643 2.013 3.7008 1.8229 -1.2636 36691TIP3 H275179 1.067 5.725 2.069 -0.3768 -3.8455 -0.3562 36692TIP3 OH275180 9.713 4.575 10.113 0.1240 -0.1340 -0.3006 36692TIP3 H175181 9.710 4.645 10.048 -0.4077 -1.1556 -1.4263 36692TIP3 H275182 9.701 4.495 10.062 -1.0468 -0.9337 1.1523 36693TIP3 OH275183 7.503 11.796 8.797 -0.3401 -0.3090 -0.5828 36693TIP3 H175184 7.536 11.725 8.851 -1.3321 0.1504 0.6839 36693TIP3 H275185 7.580 11.848 8.775 0.1298 -0.7031 0.1223 36694TIP3 OH275186 4.035 2.376 0.863 -0.1529 -0.1675 -0.3054 36694TIP3 H175187 3.971 2.408 0.800 0.2237 0.5200 -0.3458 36694TIP3 H275188 3.983 2.353 0.940 -0.4868 0.0334 -0.4671 36695TIP3 OH275189 5.038 0.473 1.009 0.0438 -0.2289 0.1847 36695TIP3 H175190 4.991 0.443 1.087 1.7335 -1.0527 0.9331 36695TIP3 H275191 5.126 0.438 1.020 0.3788 -0.1583 -2.0021 36696TIP3 OH275192 7.800 7.959 0.085 0.2597 0.3010 0.2258 36696TIP3 H175193 7.862 7.960 0.011 -1.6237 2.1782 -1.4509 36696TIP3 H275194 7.793 7.866 0.107 1.6886 -0.2311 -1.2541 36697TIP3 OH275195 5.850 8.070 4.812 -0.2476 -0.0849 0.1132 36697TIP3 H175196 5.828 8.150 4.860 1.5736 0.8824 -0.5541 36697TIP3 H275197 5.780 8.059 4.749 -0.4312 1.1030 0.0958 36698TIP3 OH275198 6.370 5.375 3.057 0.5857 -0.1006 0.1543 36698TIP3 H175199 6.393 5.416 3.141 -0.7500 -0.0933 0.5412 36698TIP3 H275200 6.376 5.446 2.993 0.0453 0.2865 0.5244 36699TIP3 OH275201 7.858 8.999 10.887 0.0098 0.5925 0.1209 36699TIP3 H175202 7.860 8.993 10.982 1.1527 -1.4540 0.0396 36699TIP3 H275203 7.907 9.079 10.866 -0.2647 1.0696 1.2378 36700TIP3 OH275204 3.476 1.496 11.066 -0.4165 -0.7233 0.6927 36700TIP3 H175205 3.485 1.500 11.161 0.9656 0.8706 0.5287 36700TIP3 H275206 3.391 1.535 11.048 0.1882 0.8698 1.1704 36701TIP3 OH275207 7.909 4.234 2.278 -0.4747 0.2752 0.2291 36701TIP3 H175208 7.989 4.187 2.299 1.0248 2.4643 -0.3215 36701TIP3 H275209 7.861 4.175 2.219 -0.6705 -2.2451 2.6808 36702TIP3 OH275210 9.969 11.446 10.419 0.1344 -0.4677 -0.0825 36702TIP3 H175211 9.948 11.370 10.365 -0.3887 0.2442 -0.9164 36702TIP3 H275212 9.892 11.502 10.412 0.2517 -0.1488 1.0385 36703TIP3 OH275213 6.162 8.685 13.948 0.2876 -0.1970 -0.3016 36703TIP3 H175214 6.253 8.683 13.977 -0.0917 0.5742 1.0038 36703TIP3 H275215 6.138 8.592 13.937 2.0835 -0.4371 -3.6692 36704TIP3 OH275216 8.912 6.961 11.390 -0.2724 0.1766 -0.1889 36704TIP3 H175217 8.935 7.053 11.383 -1.7073 0.5717 -0.1204 36704TIP3 H275218 8.951 6.932 11.472 -0.5447 0.9698 0.2339 36705TIP3 OH275219 6.208 2.193 4.683 0.1819 -1.0352 0.0498 36705TIP3 H175220 6.225 2.247 4.760 -0.4574 -1.2554 0.3513 36705TIP3 H275221 6.280 2.213 4.623 -0.5953 0.9589 -0.2859 36706TIP3 OH275222 6.320 2.518 10.533 -0.3206 -0.2056 -0.5351 36706TIP3 H175223 6.278 2.464 10.601 2.1776 -0.3707 1.0283 36706TIP3 H275224 6.338 2.457 10.462 -0.1454 -0.7892 -0.0027 36707TIP3 OH275225 3.070 0.020 12.274 0.0737 0.1090 0.4916 36707TIP3 H175226 3.164 0.016 12.291 -0.1984 -3.0916 2.1986 36707TIP3 H275227 3.056 12.217 12.204 -0.8487 0.6755 0.1369 36708TIP3 OH275228 9.208 8.555 10.133 0.0106 -0.1813 0.0561 36708TIP3 H175229 9.115 8.540 10.121 -0.3599 2.2535 -0.6899 36708TIP3 H275230 9.250 8.514 10.057 -0.4556 -1.1623 0.3271 36709TIP3 OH275231 0.948 7.634 12.930 0.1845 0.7070 0.1315 36709TIP3 H175232 0.981 7.699 12.867 -1.7802 0.8990 -0.7687 36709TIP3 H275233 0.920 7.560 12.876 -0.2798 0.3028 0.9060 36710TIP3 OH275234 11.902 0.765 10.264 -0.3204 0.0487 -0.3625 36710TIP3 H175235 11.906 0.706 10.189 -0.6487 -1.0541 0.4667 36710TIP3 H275236 11.813 0.756 10.297 -0.8447 2.1019 -1.0415 36711TIP3 OH275237 10.379 4.547 0.009 0.5210 -0.1020 -0.4233 36711TIP3 H175238 10.362 4.505 14.157 -0.2967 -0.4582 -0.0908 36711TIP3 H275239 10.465 4.512 0.035 -0.6337 -2.5602 0.4073 36712TIP3 OH275240 3.757 2.613 1.196 -0.0255 -0.1966 0.1421 36712TIP3 H175241 3.695 2.555 1.152 0.4782 -1.1611 0.6731 36712TIP3 H275242 3.810 2.650 1.125 -0.9024 0.2864 -0.2715 36713TIP3 OH275243 6.052 7.671 2.620 -0.0287 0.7111 0.3803 36713TIP3 H175244 6.052 7.751 2.672 2.6195 -0.2323 2.0541 36713TIP3 H275245 6.107 7.691 2.544 -0.8648 0.9933 -0.1601 36714TIP3 OH275246 10.361 4.908 4.692 -0.4795 -0.3061 -0.1553 36714TIP3 H175247 10.396 4.979 4.746 -1.1085 -1.0154 1.2471 36714TIP3 H275248 10.293 4.868 4.746 -0.6544 -1.5138 -1.2073 36715TIP3 OH275249 7.842 10.155 8.965 0.0050 0.1940 -0.1252 36715TIP3 H175250 7.885 10.240 8.972 2.0036 -0.5393 -2.1874 36715TIP3 H275251 7.868 10.107 9.044 0.6154 0.7543 0.0158 36716TIP3 OH275252 4.844 4.104 9.376 -0.2300 -0.4392 0.1791 36716TIP3 H175253 4.826 4.018 9.336 -1.2968 -0.1900 0.1033 36716TIP3 H275254 4.813 4.167 9.312 1.3922 0.0575 -0.1766 36717TIP3 OH275255 10.675 8.994 4.439 -0.3062 -0.0284 0.2938 36717TIP3 H175256 10.761 9.033 4.456 1.3127 -3.1134 0.0789 36717TIP3 H275257 10.680 8.966 4.348 -0.9321 -1.4727 0.6684 36718TIP3 OH275258 9.752 9.098 5.280 -0.4817 -0.2609 0.1102 36718TIP3 H175259 9.796 9.016 5.258 -0.7719 0.4987 -4.3186 36718TIP3 H275260 9.823 9.158 5.304 -0.0428 -1.1781 1.1547 36719TIP3 OH275261 2.723 2.658 10.262 0.4628 -0.3703 0.7297 36719TIP3 H175262 2.744 2.738 10.214 -0.7138 -0.8987 -0.7553 36719TIP3 H275263 2.795 2.598 10.241 0.2146 -0.4275 0.0081 36720TIP3 OH275264 11.760 4.410 0.532 -0.3350 -0.0937 0.6655 36720TIP3 H175265 11.791 4.424 0.442 0.0995 1.0094 0.9587 36720TIP3 H275266 11.702 4.335 0.526 0.4437 -0.6504 -0.3704 36721TIP3 OH275267 3.182 12.090 1.591 0.5887 -0.4112 -0.0229 36721TIP3 H175268 3.089 12.113 1.591 0.6027 -0.3532 0.0982 36721TIP3 H275269 3.183 11.995 1.603 0.4345 -0.9094 -3.1196 36722TIP3 OH275270 11.973 7.227 13.940 0.3165 -0.3993 0.5076 36722TIP3 H175271 12.065 7.249 13.955 0.5228 -0.1053 -1.0192 36722TIP3 H275272 11.925 7.305 13.968 0.4827 -0.6464 1.5474 36723TIP3 OH275273 5.024 7.863 12.545 0.2864 -0.2167 0.3283 36723TIP3 H175274 4.930 7.883 12.548 0.2671 -0.1857 -0.3137 36723TIP3 H275275 5.051 7.889 12.457 1.4033 1.9809 1.2372 36724TIP3 OH275276 8.879 9.643 4.304 -0.0878 -0.2148 0.0888 36724TIP3 H175277 8.951 9.594 4.265 0.2155 1.0680 -0.9999 36724TIP3 H275278 8.800 9.600 4.272 0.1656 -1.1584 0.6875 36725TIP3 OH275279 3.139 4.401 12.541 -0.3687 -0.3036 0.5086 36725TIP3 H175280 3.186 4.432 12.464 -1.1871 1.2409 0.5781 36725TIP3 H275281 3.208 4.380 12.604 0.2853 1.6088 0.5031 36726TIP3 OH275282 6.077 4.010 11.028 0.0999 0.7284 0.0175 36726TIP3 H175283 6.042 3.957 11.100 -3.6512 -0.2448 -2.1985 36726TIP3 H275284 6.130 3.949 10.977 1.0067 0.8633 0.7721 36727TIP3 OH275285 0.197 1.371 3.786 -0.1181 -0.2018 0.0393 36727TIP3 H175286 0.258 1.383 3.713 -0.6941 1.2545 -0.2436 36727TIP3 H275287 0.115 1.410 3.755 0.1510 2.3037 2.1253 36728TIP3 OH275288 1.738 5.908 2.282 -0.3135 0.0773 0.0913 36728TIP3 H175289 1.668 5.961 2.244 0.6296 1.5489 0.3113 36728TIP3 H275290 1.754 5.948 2.368 -0.2624 -1.2215 0.7101 36729TIP3 OH275291 6.740 5.915 13.750 0.0560 0.2923 -0.5884 36729TIP3 H175292 6.754 5.921 13.845 1.1089 0.6983 -0.7575 36729TIP3 H275293 6.648 5.940 13.738 0.1152 0.9692 0.2478 36730TIP3 OH275294 1.212 11.809 1.393 0.2918 -0.4289 0.6412 36730TIP3 H175295 1.306 11.792 1.390 0.8532 2.2243 0.3148 36730TIP3 H275296 1.178 11.771 1.312 0.8523 -2.3251 1.2456 36731TIP3 OH275297 2.743 3.020 10.571 -0.4350 0.1661 0.8262 36731TIP3 H175298 2.776 2.935 10.541 -0.9798 0.7833 -1.7655 36731TIP3 H275299 2.649 3.006 10.583 -0.6885 0.5886 -0.5105 36732TIP3 OH275300 11.374 6.864 13.474 -0.5415 -0.3356 -0.6618 36732TIP3 H175301 11.436 6.852 13.547 -0.6145 -0.6951 -0.6546 36732TIP3 H275302 11.340 6.952 13.485 0.7135 0.2474 -1.2337 36733TIP3 OH275303 4.303 11.171 10.631 -0.4536 0.1618 -0.0401 36733TIP3 H175304 4.242 11.181 10.704 -1.0451 -2.9798 0.0272 36733TIP3 H275305 4.389 11.183 10.671 -0.8338 -0.0926 0.8868 36734TIP3 OH275306 2.367 7.911 12.089 0.1214 -0.2964 -0.0678 36734TIP3 H175307 2.417 7.847 12.140 -0.3042 -0.7070 -0.1572 36734TIP3 H275308 2.401 7.902 12.000 -0.9321 -1.4519 -0.3848 36735TIP3 OH275309 4.607 8.025 11.418 0.1896 -0.2626 -0.5268 36735TIP3 H175310 4.628 7.977 11.338 1.3514 -2.9974 1.2552 36735TIP3 H275311 4.682 8.010 11.475 -0.8230 1.1639 1.2733 36736TIP3 OH275312 4.102 3.720 10.849 0.2833 -0.2290 0.0692 36736TIP3 H175313 4.104 3.625 10.858 0.6644 -0.1368 0.9943 36736TIP3 H275314 4.170 3.740 10.784 1.3806 -0.4551 1.1254 36737TIP3 OH275315 2.517 3.747 0.754 -0.1950 -0.2092 -0.4002 36737TIP3 H175316 2.561 3.816 0.703 0.9825 -0.5558 0.1001 36737TIP3 H275317 2.482 3.688 0.688 -2.6049 1.6172 -0.8996 36738TIP3 OH275318 5.051 7.935 12.272 0.5687 -0.1330 -0.5220 36738TIP3 H175319 5.062 7.905 12.181 -0.8126 0.3889 -0.8919 36738TIP3 H275320 5.025 8.027 12.263 -0.9232 -0.4517 0.3302 36739TIP3 OH275321 9.296 8.735 1.582 0.1693 -0.3763 -0.5787 36739TIP3 H175322 9.348 8.675 1.529 1.4598 -0.2867 0.5246 36739TIP3 H275323 9.235 8.679 1.631 1.3973 -0.8418 0.4840 36740TIP3 OH275324 3.538 2.317 10.843 0.1249 -0.0947 -0.0528 36740TIP3 H175325 3.464 2.376 10.855 -0.8622 -1.2595 -0.2467 36740TIP3 H275326 3.535 2.258 10.918 0.4241 -0.6039 -0.4331 36741TIP3 OH275327 8.100 11.636 3.749 0.3094 0.2482 0.1405 36741TIP3 H175328 8.026 11.696 3.739 0.5742 0.6792 0.7498 36741TIP3 H275329 8.074 11.558 3.699 -0.6932 0.2656 0.6088 36742TIP3 OH275330 11.207 4.034 5.562 -0.1566 0.4944 -0.5988 36742TIP3 H175331 11.234 4.003 5.476 -2.6160 -0.0924 -1.2284 36742TIP3 H275332 11.221 4.129 5.559 0.4275 0.3898 -1.3736 36743TIP3 OH275333 4.799 3.884 2.332 -0.5410 -0.5446 -0.2334 36743TIP3 H175334 4.822 3.977 2.325 0.7301 -0.8222 -0.0278 36743TIP3 H275335 4.836 3.857 2.416 -0.4387 -1.3712 -0.5397 36744TIP3 OH275336 7.614 10.445 11.209 -1.2707 -0.5118 -0.2636 36744TIP3 H175337 7.693 10.430 11.260 -0.7954 3.1518 0.3197 36744TIP3 H275338 7.552 10.379 11.241 0.1395 -0.6197 2.4600 36745TIP3 OH275339 4.190 6.027 10.998 0.4836 0.0476 -0.4225 36745TIP3 H175340 4.208 5.935 10.977 2.3316 0.2739 0.0136 36745TIP3 H275341 4.165 6.026 11.090 0.6910 0.0061 -0.3664 36746TIP3 OH275342 9.419 3.420 0.099 0.1173 0.5328 -0.2555 36746TIP3 H175343 9.345 3.477 0.119 -1.1830 -1.4848 1.0892 36746TIP3 H275344 9.475 3.473 0.042 -1.5307 2.7123 -0.0091 36747TIP3 OH275345 7.700 8.654 4.045 0.2491 -0.0289 0.1491 36747TIP3 H175346 7.700 8.703 4.128 -1.3483 -2.2396 1.5447 36747TIP3 H275347 7.787 8.672 4.008 0.6318 1.8660 1.7468 36748TIP3 OH275348 0.912 9.942 2.889 -0.0068 0.5720 -0.8692 36748TIP3 H175349 0.875 10.024 2.857 -1.4620 0.1294 -0.4193 36748TIP3 H275350 1.007 9.956 2.890 -0.2019 2.0221 -1.3746 36749TIP3 OH275351 2.708 3.681 4.883 0.2724 0.3311 -0.3128 36749TIP3 H175352 2.740 3.769 4.903 0.8039 0.4744 -1.6880 36749TIP3 H275353 2.784 3.637 4.844 1.3473 -2.0815 3.7718 36750TIP3 OH275354 11.985 6.207 12.315 0.2373 -0.0534 0.3195 36750TIP3 H175355 11.984 6.300 12.339 3.5582 0.0851 0.2843 36750TIP3 H275356 11.996 6.207 12.220 -2.2445 -0.6004 -0.0569 36751TIP3 OH275357 3.509 5.327 2.998 -0.3403 -0.3352 -0.3901 36751TIP3 H175358 3.582 5.344 3.058 -0.9997 -2.0138 0.9770 36751TIP3 H275359 3.527 5.239 2.964 -1.0363 -0.2078 -1.1041 36752TIP3 OH275360 8.621 11.135 4.995 0.0359 0.0544 -0.0499 36752TIP3 H175361 8.598 11.111 5.084 -0.2712 0.5118 -0.0033 36752TIP3 H275362 8.559 11.204 4.971 -0.2348 -0.4354 -0.8146 36753TIP3 OH275363 8.378 10.089 3.563 -0.4382 0.7162 -0.6000 36753TIP3 H175364 8.385 10.029 3.637 0.7697 1.5048 -0.0403 36753TIP3 H275365 8.344 10.170 3.601 -1.3163 0.6481 -1.2083 36754TIP3 OH275366 5.278 3.526 12.776 -0.3043 -0.4614 0.5479 36754TIP3 H175367 5.355 3.491 12.820 -1.2107 -2.0576 0.9804 36754TIP3 H275368 5.209 3.524 12.842 -0.5126 1.8808 0.4620 36755TIP3 OH275369 11.889 9.335 0.944 0.5703 0.2475 -0.1766 36755TIP3 H175370 11.869 9.249 0.907 -1.7235 0.7149 -0.1742 36755TIP3 H275371 11.927 9.385 0.871 2.2980 -0.8179 -0.0786 36756TIP3 OH275372 2.658 10.721 1.009 0.4739 -0.1443 0.1183 36756TIP3 H175373 2.710 10.734 0.930 -0.2045 0.0782 -0.3016 36756TIP3 H275374 2.678 10.797 1.064 0.8179 -0.2108 0.0829 36757TIP3 OH275375 0.454 9.454 10.313 -0.4083 -0.0106 0.4810 36757TIP3 H175376 0.548 9.469 10.320 -0.5533 1.3469 -0.1347 36757TIP3 H275377 0.441 9.423 10.223 -0.8406 2.7817 -0.5171 36758TIP3 OH275378 3.384 9.949 13.767 -0.4238 -0.0716 0.0500 36758TIP3 H175379 3.374 10.042 13.787 -0.2362 0.0756 -0.5091 36758TIP3 H275380 3.423 9.947 13.679 1.4617 -0.6471 0.8441 36759TIP3 OH275381 0.401 2.372 1.474 -0.1714 -0.2942 -0.0841 36759TIP3 H175382 0.359 2.288 1.454 -2.5467 1.2966 -2.5735 36759TIP3 H275383 0.341 2.414 1.536 -0.0608 0.3088 -0.3759 36760TIP3 OH275384 3.281 7.129 9.477 0.1348 0.2190 -0.0501 36760TIP3 H175385 3.348 7.189 9.509 -0.4609 -0.2058 2.1243 36760TIP3 H275386 3.322 7.085 9.402 1.2328 1.9798 -0.5341 36761TIP3 OH275387 8.425 7.354 9.872 0.2578 0.8183 0.1222 36761TIP3 H175388 8.475 7.435 9.884 1.3513 0.4588 -1.5975 36761TIP3 H275389 8.376 7.368 9.791 -1.4730 0.6400 1.0877 36762TIP3 OH275390 11.092 6.843 9.575 0.7467 0.6836 -0.3245 36762TIP3 H175391 11.148 6.772 9.543 0.5040 0.4302 -0.1959 36762TIP3 H275392 11.152 6.905 9.615 0.8870 0.1249 0.3593 36763TIP3 OH275393 3.167 8.579 11.752 -0.5725 -0.0140 0.3204 36763TIP3 H175394 3.083 8.576 11.704 -0.5383 -0.3083 0.2795 36763TIP3 H275395 3.146 8.547 11.839 0.1211 -3.3123 -0.5904 36764TIP3 OH275396 3.409 10.356 14.221 -0.4056 0.2997 -0.5928 36764TIP3 H175397 3.484 10.347 0.046 -1.0084 1.3208 0.3892 36764TIP3 H275398 3.351 10.284 0.012 -0.4798 0.4905 -0.1920 36765TIP3 OH275399 4.271 8.304 14.206 -0.2292 0.0439 0.1224 36765TIP3 H175400 4.200 8.344 0.023 -0.8225 -0.0492 -0.6341 36765TIP3 H275401 4.236 8.220 14.177 -0.5824 0.8559 -1.9816 36766TIP3 OH275402 0.954 8.573 13.424 0.1249 0.1386 -0.6227 36766TIP3 H175403 0.990 8.549 13.510 0.1451 -0.3599 -0.7696 36766TIP3 H275404 0.957 8.492 13.373 -0.6052 0.2498 -0.8507 36767TIP3 OH275405 4.009 1.397 13.590 0.1869 -0.3817 0.3520 36767TIP3 H175406 3.956 1.456 13.536 0.4434 0.1840 0.7079 36767TIP3 H275407 3.949 1.327 13.615 -0.2750 0.0201 0.3812 36768TIP3 OH275408 3.253 10.736 4.097 0.0050 -0.0115 0.5974 36768TIP3 H175409 3.238 10.646 4.069 -1.5056 -0.1300 1.7184 36768TIP3 H275410 3.280 10.781 4.017 0.7973 -1.4392 0.0270 36769TIP3 OH275411 2.994 8.179 1.907 0.0540 -0.4847 0.1402 36769TIP3 H175412 2.931 8.220 1.848 1.4651 -1.2620 -1.9871 36769TIP3 H275413 3.050 8.251 1.935 -1.3207 0.0980 1.5591 36770TIP3 OH275414 11.038 10.163 10.502 0.4522 0.0626 0.0603 36770TIP3 H175415 11.044 10.068 10.518 -0.4324 -0.2049 -1.0737 36770TIP3 H275416 11.126 10.195 10.520 1.3285 -1.3095 -1.4448 36771TIP3 OH275417 8.242 1.199 11.485 0.4732 0.0744 -0.2788 36771TIP3 H175418 8.211 1.125 11.537 1.3910 -1.2646 -1.5490 36771TIP3 H275419 8.238 1.168 11.394 -0.0279 1.9384 -0.9279 36772TIP3 OH275420 7.790 8.868 10.621 0.4206 -0.3318 0.3958 36772TIP3 H175421 7.699 8.844 10.601 0.7818 1.1015 -3.8036 36772TIP3 H275422 7.802 8.953 10.579 3.9259 -0.8020 0.1960 36773TIP3 OH275423 1.613 1.805 1.647 -0.0224 0.0801 -0.0358 36773TIP3 H175424 1.536 1.777 1.696 -1.1710 0.0443 -1.8099 36773TIP3 H275425 1.681 1.813 1.714 -1.3943 -0.4247 1.4936 36774TIP3 OH275426 6.044 8.891 12.926 -0.5142 0.3029 0.1251 36774TIP3 H175427 6.115 8.835 12.892 0.3981 1.6863 -0.3372 36774TIP3 H275428 6.055 8.887 13.021 -0.5723 -0.4184 0.1126 36775TIP3 OH275429 8.863 7.704 13.575 0.3515 -0.3704 0.1343 36775TIP3 H175430 8.889 7.636 13.513 -0.9670 -0.6521 -0.1448 36775TIP3 H275431 8.769 7.690 13.588 0.1152 1.1843 0.3281 36776TIP3 OH275432 6.185 8.325 1.385 0.0667 0.0787 -0.4382 36776TIP3 H175433 6.093 8.314 1.406 0.0254 -0.0558 -0.6873 36776TIP3 H275434 6.202 8.260 1.317 0.5901 -0.5980 0.3160 36777TIP3 OH275435 9.788 10.979 9.585 -0.5240 0.4310 0.0504 36777TIP3 H175436 9.838 11.040 9.640 -0.4693 -0.2577 0.7914 36777TIP3 H275437 9.697 11.003 9.598 -0.4214 3.2393 -3.1228 36778TIP3 OH275438 9.650 1.603 5.330 0.4504 0.5059 0.6936 36778TIP3 H175439 9.733 1.650 5.342 0.9173 0.5359 -2.0578 36778TIP3 H275440 9.675 1.511 5.329 0.3980 0.4976 0.2171 36779TIP3 OH275441 4.701 10.430 3.335 0.2893 -0.5299 0.2799 36779TIP3 H175442 4.632 10.462 3.277 -1.2474 -1.3326 1.5966 36779TIP3 H275443 4.660 10.426 3.421 2.6922 1.2632 1.6333 36780TIP3 OH275444 5.463 10.408 14.101 0.3372 -0.2423 0.4571 36780TIP3 H175445 5.392 10.453 14.056 0.6263 -0.1101 0.1229 36780TIP3 H275446 5.495 10.471 14.165 1.6805 0.5978 -0.9730 36781TIP3 OH275447 2.712 1.803 9.716 0.0186 -0.5561 -0.0657 36781TIP3 H175448 2.745 1.839 9.798 1.7191 0.0237 -0.9608 36781TIP3 H275449 2.669 1.877 9.673 -0.2034 -0.6667 -0.0341 36782TIP3 OH275450 4.669 11.062 2.592 -0.0108 0.0573 0.0484 36782TIP3 H175451 4.681 10.971 2.617 0.8111 0.8110 2.6348 36782TIP3 H275452 4.756 11.102 2.602 -0.5777 1.3616 -0.0056 36783TIP3 OH275453 8.279 9.275 5.173 0.3100 -0.5249 -0.0375 36783TIP3 H175454 8.305 9.267 5.081 -0.6353 -2.7978 -0.1676 36783TIP3 H275455 8.185 9.259 5.173 0.0503 0.8028 1.2106 36784TIP3 OH275456 7.352 5.970 0.427 0.2124 0.1981 0.6304 36784TIP3 H175457 7.371 5.963 0.333 1.4304 -0.0954 0.8891 36784TIP3 H275458 7.257 5.954 0.433 0.2275 -0.4217 -0.4860 36785TIP3 OH275459 3.268 4.280 3.815 0.3232 0.3222 0.0195 36785TIP3 H175460 3.184 4.283 3.770 -0.1360 -0.9874 0.7424 36785TIP3 H275461 3.322 4.222 3.761 0.3962 0.2751 0.1431 36786TIP3 OH275462 3.583 2.252 13.952 -0.2369 -0.2245 -0.0976 36786TIP3 H175463 3.660 2.304 13.975 0.3017 -1.3724 0.8058 36786TIP3 H275464 3.554 2.288 13.868 -0.6589 2.3396 1.0775 36787TIP3 OH275465 6.303 2.180 2.573 0.7384 0.3732 0.4505 36787TIP3 H175466 6.261 2.191 2.487 1.9696 -1.2176 -0.4093 36787TIP3 H275467 6.307 2.268 2.609 0.3157 1.1009 -1.1795 36788TIP3 OH275468 5.174 10.731 11.707 -0.2947 0.4555 0.3972 36788TIP3 H175469 5.137 10.816 11.685 -1.4156 0.3006 1.5999 36788TIP3 H275470 5.266 10.738 11.681 -1.1657 0.6089 -3.3147 36789TIP3 OH275471 0.277 3.678 10.802 -0.1045 0.1290 -1.1314 36789TIP3 H175472 0.351 3.642 10.753 -0.1543 -1.0287 -0.3688 36789TIP3 H275473 0.221 3.603 10.821 -1.0624 0.8643 -0.9689 36790TIP3 OH275474 7.825 7.560 12.226 -0.1706 0.0845 0.0978 36790TIP3 H175475 7.866 7.552 12.139 -0.3293 1.6986 -0.1648 36790TIP3 H275476 7.733 7.578 12.207 -0.7143 -1.9330 0.6665 36791TIP3 OH275477 4.681 0.971 9.674 0.1380 0.2290 -0.5532 36791TIP3 H175478 4.707 1.048 9.623 0.8604 0.9405 0.8549 36791TIP3 H275479 4.735 0.974 9.753 -1.9585 -0.0347 0.9611 36792TIP3 OH275480 5.034 1.525 5.861 -0.4205 0.0170 0.2033 36792TIP3 H175481 5.032 1.545 5.767 -0.5873 0.2172 0.2466 36792TIP3 H275482 5.073 1.603 5.901 -0.1436 -0.1600 0.2780 36793TIP3 OH275483 10.089 8.391 1.117 -0.2967 0.0351 0.3840 36793TIP3 H175484 10.135 8.312 1.144 0.3725 1.0381 2.3920 36793TIP3 H275485 10.155 8.443 1.072 -0.4469 -0.0909 0.0191 36794TIP3 OH275486 5.002 4.786 10.533 0.4756 -0.0641 0.2478 36794TIP3 H175487 5.004 4.881 10.529 -2.8022 0.0938 -2.0336 36794TIP3 H275488 4.963 4.766 10.619 -0.7115 0.7936 -0.0683 36795TIP3 OH275489 6.750 1.723 10.085 0.0996 0.2631 -0.6506 36795TIP3 H175490 6.788 1.666 10.018 -1.2834 -0.9313 -0.4830 36795TIP3 H275491 6.656 1.718 10.069 -0.1764 0.8528 0.6839 36796TIP3 OH275492 4.305 1.184 2.467 -0.5442 0.3693 0.4004 36796TIP3 H175493 4.354 1.129 2.406 0.4875 1.5305 0.1381 36796TIP3 H275494 4.341 1.163 2.553 0.9572 1.6869 0.1439 36797TIP3 OH275495 11.452 5.660 1.783 -0.3742 0.2103 -0.2654 36797TIP3 H175496 11.440 5.597 1.854 1.8310 -1.0193 -0.8939 36797TIP3 H275497 11.367 5.664 1.739 -1.4196 0.0361 1.6184 36798TIP3 OH275498 8.393 1.644 9.696 -1.2478 0.0694 0.5123 36798TIP3 H175499 8.317 1.701 9.702 0.3871 2.5092 -0.4175 36798TIP3 H275500 8.457 1.682 9.756 0.0864 -0.4716 -0.5173 36799TIP3 OH275501 3.188 1.903 10.415 0.0232 -0.7595 0.3394 36799TIP3 H175502 3.266 1.847 10.422 0.4071 -0.3550 -0.6311 36799TIP3 H275503 3.149 1.880 10.331 0.1424 0.3599 -0.0382 36800TIP3 OH275504 1.679 8.615 0.772 -0.0275 0.3145 -0.5376 36800TIP3 H175505 1.707 8.700 0.739 -0.7317 0.8549 0.1969 36800TIP3 H275506 1.650 8.567 0.695 2.0367 0.0432 -1.2067 36801TIP3 OH275507 9.963 4.215 12.816 -0.4262 -0.5725 -0.1127 36801TIP3 H175508 9.929 4.234 12.904 -1.6935 0.0625 -0.7129 36801TIP3 H275509 10.055 4.193 12.830 -0.2460 0.8994 1.2203 36802TIP3 OH275510 4.758 1.669 9.626 -0.7841 0.0988 0.3646 36802TIP3 H175511 4.841 1.622 9.628 -1.1347 -0.5137 1.0482 36802TIP3 H275512 4.771 1.745 9.682 0.2251 1.6463 -1.8000 36803TIP3 OH275513 9.829 0.598 4.131 0.1648 0.0220 -0.4562 36803TIP3 H175514 9.905 0.579 4.075 -1.1058 -1.7235 -1.6979 36803TIP3 H275515 9.866 0.647 4.205 2.2898 0.3106 -1.6112 36804TIP3 OH275516 2.620 8.268 9.430 0.2401 -0.0910 -0.1585 36804TIP3 H175517 2.584 8.259 9.518 -1.3266 -1.1583 -0.8632 36804TIP3 H275518 2.545 8.291 9.376 0.8465 -1.1974 -1.5088 36805TIP3 OH275519 6.993 5.513 3.134 0.2678 0.3159 -0.1064 36805TIP3 H175520 6.977 5.499 3.228 -2.6021 -1.8835 -0.7809 36805TIP3 H275521 7.047 5.438 3.108 0.1927 0.3726 -0.4190 36806TIP3 OH275522 8.002 5.623 4.305 -0.2674 0.1032 0.3255 36806TIP3 H175523 7.934 5.591 4.245 -0.2162 0.3458 0.1348 36806TIP3 H275524 8.060 5.675 4.250 -0.5044 0.7567 0.6759 36807TIP3 OH275525 0.698 7.790 12.552 -0.8592 0.1859 -0.0202 36807TIP3 H175526 0.606 7.804 12.575 -1.1661 0.3203 -1.2119 36807TIP3 H275527 0.707 7.834 12.467 0.6698 1.3536 0.7026 36808TIP3 OH275528 9.416 12.124 3.576 0.1058 -0.2412 -0.0003 36808TIP3 H175529 9.346 12.084 3.627 0.6237 0.8489 1.6616 36808TIP3 H275530 9.494 12.113 3.630 0.6967 0.8775 -0.5868 36809TIP3 OH275531 4.614 4.776 0.516 0.3424 0.2904 -0.1665 36809TIP3 H175532 4.553 4.842 0.483 1.4534 1.3859 -0.0845 36809TIP3 H275533 4.684 4.826 0.559 -0.3649 -0.9943 2.7745 36810TIP3 OH275534 3.891 9.997 2.006 -0.2785 -0.3575 -0.0867 36810TIP3 H175535 3.817 10.006 1.947 -1.2083 -0.0564 1.0793 36810TIP3 H275536 3.959 10.054 1.969 -0.6375 -0.5863 -1.1269 36811TIP3 OH275537 0.258 4.607 13.813 -0.3224 0.6810 0.0178 36811TIP3 H175538 0.276 4.543 13.745 0.2163 1.6786 -0.7920 36811TIP3 H275539 0.330 4.598 13.875 -0.7295 -0.1122 0.3973 36812TIP3 OH275540 6.917 7.230 2.380 0.5097 -0.0322 -0.5822 36812TIP3 H175541 6.957 7.191 2.302 1.8112 -2.3765 1.1406 36812TIP3 H275542 6.990 7.272 2.425 -0.1532 0.9502 -0.4088 36813TIP3 OH275543 9.652 1.036 0.859 -0.2163 -0.4607 0.3782 36813TIP3 H175544 9.561 1.067 0.855 -0.3611 -0.6242 2.0391 36813TIP3 H275545 9.678 1.048 0.950 1.2414 -0.9755 0.0498 36814TIP3 OH275546 3.353 2.487 11.714 -0.0193 0.3232 0.1557 36814TIP3 H175547 3.320 2.467 11.801 2.3143 -0.3546 0.9419 36814TIP3 H275548 3.411 2.415 11.692 -0.3869 0.5816 -1.9075 36815TIP3 OH275549 2.239 2.197 11.237 0.1390 0.0395 -0.2085 36815TIP3 H175550 2.219 2.200 11.330 3.7131 1.8998 0.6859 36815TIP3 H275551 2.189 2.268 11.198 0.8547 1.1920 0.9100 36816TIP3 OH275552 6.105 1.005 0.599 -0.1019 -0.3385 0.6626 36816TIP3 H175553 6.087 0.960 0.517 -0.7790 0.8515 0.1298 36816TIP3 H275554 6.038 0.973 0.660 1.8036 -2.9942 1.5074 36817TIP3 OH275555 8.045 8.641 11.170 -0.2023 -0.5745 0.0443 36817TIP3 H175556 8.109 8.631 11.100 -0.0207 -3.2473 0.5043 36817TIP3 H275557 8.096 8.676 11.244 -0.1104 0.8704 -0.6608 36818TIP3 OH275558 9.287 8.312 8.159 0.5433 0.5489 0.1740 36818TIP3 H175559 9.205 8.304 8.110 0.6904 -1.5595 0.1838 36818TIP3 H275560 9.264 8.293 8.249 1.3438 -2.4708 -0.1573 36819TIP3 OH275561 0.833 11.230 8.911 -0.3032 -0.4273 -0.1204 36819TIP3 H175562 0.783 11.266 8.984 -0.6911 -0.6885 -0.2512 36819TIP3 H275563 0.906 11.184 8.952 0.1178 0.3789 0.0529 36820TIP3 OH275564 4.280 0.286 0.424 -0.0581 -0.2383 -0.4884 36820TIP3 H175565 4.348 0.316 0.485 -1.2182 0.6956 0.3960 36820TIP3 H275566 4.263 0.196 0.451 1.6789 -0.9173 -1.5275 36821TIP3 OH275567 1.458 5.533 0.206 -0.5887 0.1902 -0.2838 36821TIP3 H175568 1.473 5.488 0.123 -0.0400 -1.8006 0.8150 36821TIP3 H275569 1.545 5.539 0.247 -1.2625 -2.7653 1.9452 36822TIP3 OH275570 0.110 8.943 14.052 -0.3348 0.0541 -0.1127 36822TIP3 H175571 0.161 9.010 14.006 0.0183 -2.3014 -3.5350 36822TIP3 H275572 0.170 8.910 14.120 0.3307 1.5039 0.0463 36823TIP3 OH275573 0.429 10.703 9.147 0.1418 -0.0638 0.7795 36823TIP3 H175574 0.350 10.748 9.177 0.2779 0.3825 0.4768 36823TIP3 H275575 0.410 10.677 9.057 -0.9301 -2.9450 1.7320 36824TIP3 OH275576 7.527 0.364 13.961 0.0932 -0.2481 -0.5563 36824TIP3 H175577 7.453 0.326 14.008 0.4413 -0.0082 0.2117 36824TIP3 H275578 7.568 0.290 13.917 0.6700 -0.7575 0.7924 36825TIP3 OH275579 6.040 1.830 10.635 -0.1003 0.7389 -0.6911 36825TIP3 H175580 5.964 1.852 10.688 0.1526 2.5277 -1.0038 36825TIP3 H275581 6.021 1.866 10.548 0.4151 -0.2392 -1.2284 36826TIP3 OH275582 6.723 6.712 14.112 0.0132 0.0038 0.2959 36826TIP3 H175583 6.712 6.775 14.183 1.4990 -0.9608 1.4289 36826TIP3 H275584 6.772 6.640 14.151 2.6876 0.3177 -2.1931 36827TIP3 OH275585 4.008 8.020 0.239 -0.2130 -0.2698 -0.3670 36827TIP3 H175586 3.947 8.000 0.310 0.5659 -2.9224 -0.3419 36827TIP3 H275587 3.968 7.983 0.161 -0.0431 0.7028 -0.9299 36828TIP3 OH275588 10.474 0.729 2.204 0.0128 -0.1341 0.8300 36828TIP3 H175589 10.542 0.723 2.270 0.7642 1.8524 0.3187 36828TIP3 H275590 10.437 0.641 2.198 0.8716 -0.6771 2.8573 36829TIP3 OH275591 12.031 8.399 12.868 -0.2391 0.3035 -0.1007 36829TIP3 H175592 12.049 8.486 12.831 0.7166 -0.6116 -1.9506 36829TIP3 H275593 11.943 8.406 12.904 -0.7367 1.6674 -1.4630 36830TIP3 OH275594 0.603 8.070 2.125 0.2268 -0.1229 -0.0380 36830TIP3 H175595 0.666 8.019 2.176 1.0715 1.3690 0.4790 36830TIP3 H275596 0.655 8.103 2.051 0.6010 2.6671 1.3751 36831TIP3 OH275597 2.230 1.885 11.984 -0.2423 0.4647 -0.5580 36831TIP3 H175598 2.137 1.869 11.967 -0.5118 1.2517 0.1003 36831TIP3 H275599 2.249 1.832 12.062 -0.5105 1.3711 0.1458 36832TIP3 OH275600 12.000 3.877 10.159 0.0183 0.5191 0.3852 36832TIP3 H175601 11.941 3.943 10.123 -1.9481 -0.9637 0.7156 36832TIP3 H275602 11.965 3.861 10.247 0.9447 -0.3894 0.5961 36833TIP3 OH275603 1.946 6.376 12.746 0.8579 0.1619 0.2642 36833TIP3 H175604 1.951 6.339 12.834 2.2294 -2.2476 -0.7445 36833TIP3 H275605 2.012 6.328 12.696 -0.0706 1.2674 -2.1565 36834TIP3 OH275606 11.211 2.458 4.806 0.0093 0.2563 -0.1061 36834TIP3 H175607 11.206 2.405 4.727 1.1873 1.5760 -1.1309 36834TIP3 H275608 11.272 2.528 4.784 -1.7150 2.2479 1.0577 36835TIP3 OH275609 8.167 9.819 9.593 -0.3641 0.4378 0.5943 36835TIP3 H175610 8.078 9.851 9.583 -0.2959 0.2208 -0.7936 36835TIP3 H275611 8.161 9.725 9.578 0.2275 0.5477 -0.4391 36836TIP3 OH275612 6.114 1.152 3.332 -0.0192 0.2377 0.0497 36836TIP3 H175613 6.117 1.237 3.288 0.0424 0.8096 1.1245 36836TIP3 H275614 6.148 1.169 3.420 -0.6493 -0.7622 0.5067 36837TIP3 OH275615 5.625 4.850 1.933 0.0872 0.3535 -0.4337 36837TIP3 H175616 5.638 4.930 1.881 0.4312 -0.1599 -1.1645 36837TIP3 H275617 5.533 4.851 1.957 -0.0669 0.6296 -1.0232 36838TIP3 OH275618 10.673 4.909 13.332 -0.1492 0.1124 -0.4353 36838TIP3 H175619 10.688 4.836 13.392 -0.2661 1.4059 1.2245 36838TIP3 H275620 10.753 4.962 13.338 0.3177 -0.2776 -2.3105 36839TIP3 OH275621 2.290 2.959 4.293 -0.0821 0.3403 -0.1606 36839TIP3 H175622 2.350 2.933 4.363 1.2882 0.9336 -1.0725 36839TIP3 H275623 2.210 2.983 4.339 0.2217 -0.8303 1.0745 36840TIP3 OH275624 0.040 3.951 3.605 -0.2995 0.2140 -0.0388 36840TIP3 H175625 0.062 3.940 3.697 0.3624 2.5852 0.1572 36840TIP3 H275626 0.091 4.028 3.577 1.0778 -1.5770 -2.9407 36841TIP3 OH275627 1.072 7.037 1.200 0.2954 0.3892 0.0810 36841TIP3 H175628 1.093 6.944 1.198 -0.2159 0.2515 0.7741 36841TIP3 H275629 1.097 7.069 1.113 -1.7020 -0.8717 -1.0374 36842TIP3 OH275630 1.643 7.166 4.553 -0.2552 0.3200 -0.0112 36842TIP3 H175631 1.681 7.224 4.486 -0.5365 2.0144 1.2171 36842TIP3 H275632 1.576 7.220 4.596 0.0233 -0.6506 1.7327 36843TIP3 OH275633 1.946 4.822 10.227 -0.0001 -0.3487 0.0379 36843TIP3 H175634 1.983 4.752 10.173 0.7317 -1.1148 1.4634 36843TIP3 H275635 2.022 4.867 10.263 -0.3588 2.6091 -2.4341 36844TIP3 OH275636 10.368 5.241 13.975 -0.5735 -0.4221 -1.5964 36844TIP3 H175637 10.412 5.162 14.008 -0.6901 -1.0417 -2.8375 36844TIP3 H275638 10.434 5.285 13.921 0.4006 1.8704 1.2597 36845TIP3 OH275639 7.816 9.663 2.986 0.4367 0.2496 -0.0782 36845TIP3 H175640 7.908 9.645 3.005 0.6075 0.1907 -0.9361 36845TIP3 H275641 7.814 9.683 2.893 -0.6055 -1.0633 -0.3745 36846TIP3 OH275642 3.133 1.887 11.451 -0.0610 -0.6580 0.0630 36846TIP3 H175643 3.097 1.811 11.496 -0.3735 -0.5834 -0.0574 36846TIP3 H275644 3.209 1.913 11.504 0.1622 -1.1679 -0.0075 36847TIP3 OH275645 2.384 8.737 13.352 -0.3388 -0.5554 -0.1828 36847TIP3 H175646 2.454 8.766 13.410 0.6612 -0.6212 -1.3084 36847TIP3 H275647 2.305 8.739 13.406 0.7198 -1.7877 1.5297 36848TIP3 OH275648 6.119 12.215 5.705 0.0050 0.3390 0.2085 36848TIP3 H175649 6.034 12.255 5.684 0.0183 1.7638 2.4945 36848TIP3 H275650 6.182 0.025 5.692 0.7002 -0.3483 -0.2534 36849TIP3 OH275651 10.723 6.595 10.617 -0.9936 0.1652 -0.2410 36849TIP3 H175652 10.697 6.616 10.527 0.8615 -0.3709 -0.9486 36849TIP3 H275653 10.768 6.674 10.648 0.4016 -0.4532 -0.6350 36850TIP3 OH275654 5.973 4.140 12.487 1.1769 0.5796 0.2034 36850TIP3 H175655 5.990 4.046 12.477 -1.9677 -0.0287 -0.2757 36850TIP3 H275656 6.007 4.178 12.406 3.0083 0.0255 0.6415 36851TIP3 OH275657 12.177 1.084 9.842 0.4928 -0.0700 -0.5674 36851TIP3 H175658 12.167 1.039 9.758 0.0802 0.0047 -0.5587 36851TIP3 H275659 12.185 1.013 9.906 3.5303 -0.1925 -0.9335 36852TIP3 OH275660 7.953 10.188 13.579 -0.1233 -0.2295 0.0863 36852TIP3 H175661 7.973 10.250 13.649 -0.3105 -0.3912 0.2821 36852TIP3 H275662 7.946 10.242 13.501 -0.4982 0.0302 0.2928 36853TIP3 OH275663 9.381 8.082 12.281 0.8391 0.5566 -0.1497 36853TIP3 H175664 9.356 8.175 12.278 -0.5760 0.1791 -1.9473 36853TIP3 H275665 9.346 8.051 12.364 0.7151 1.4678 0.1536 36854TIP3 OH275666 1.905 6.157 1.748 0.0010 0.2948 0.0452 36854TIP3 H175667 1.829 6.167 1.806 -0.2864 -1.1811 -0.0388 36854TIP3 H275668 1.977 6.136 1.807 0.6156 2.6031 0.2271 36855TIP3 OH275669 11.872 11.100 12.275 0.0172 -0.6584 0.1989 36855TIP3 H175670 11.896 11.132 12.188 1.2533 -0.8944 0.4340 36855TIP3 H275671 11.917 11.158 12.336 -1.8418 0.2894 0.7435 36856TIP3 OH275672 2.761 12.202 13.593 0.0112 0.0309 -0.0179 36856TIP3 H175673 2.847 12.199 13.552 1.0037 1.2777 1.8287 36856TIP3 H275674 2.713 0.008 13.545 -0.4579 -1.5766 -1.9061 36857TIP3 OH275675 0.863 9.001 11.005 -0.0616 0.0116 -0.2579 36857TIP3 H175676 0.807 8.939 11.052 0.1811 0.6080 0.8607 36857TIP3 H275677 0.831 8.999 10.915 -1.3106 -0.3094 0.1705 36858TIP3 OH275678 6.016 11.268 11.447 -0.5121 0.0016 0.5591 36858TIP3 H175679 6.049 11.345 11.494 -0.2017 0.8837 -1.0331 36858TIP3 H275680 6.089 11.239 11.393 -1.7607 1.0107 -1.8080 36859TIP3 OH275681 7.371 2.572 3.710 -0.9038 -0.2225 -0.3277 36859TIP3 H175682 7.326 2.514 3.771 -0.7880 -0.4036 -0.4144 36859TIP3 H275683 7.301 2.611 3.657 -0.9238 -0.9048 -0.8148 36860TIP3 OH275684 11.244 8.031 13.100 -0.7244 -0.1716 -0.5365 36860TIP3 H175685 11.150 8.036 13.118 -0.4654 -0.6369 1.0317 36860TIP3 H275686 11.280 8.111 13.137 -0.4906 -0.0031 -1.1191 36861TIP3 OH275687 4.621 11.497 13.653 -0.2040 0.4216 0.1625 36861TIP3 H175688 4.699 11.511 13.708 0.3854 1.9650 -1.0226 36861TIP3 H275689 4.570 11.432 13.702 1.8387 -0.6837 0.9453 36862TIP3 OH275690 1.360 3.956 1.195 0.0916 0.4373 0.1252 36862TIP3 H175691 1.365 3.926 1.286 -0.5610 -0.8731 -0.2492 36862TIP3 H275692 1.430 4.022 1.188 -0.1603 0.9239 1.6869 36863TIP3 OH275693 5.329 9.828 9.885 -0.0361 -0.4031 0.1671 36863TIP3 H175694 5.402 9.860 9.939 -0.6282 -0.7778 1.2259 36863TIP3 H275695 5.285 9.764 9.940 -1.6915 0.4514 -0.0950 36864TIP3 OH275696 0.003 8.591 10.831 0.2096 -0.0090 0.1032 36864TIP3 H175697 12.172 8.596 10.856 -0.5911 -0.2043 -2.4940 36864TIP3 H275698 0.036 8.513 10.876 -0.9604 -0.0776 0.8734 36865TIP3 OH275699 0.228 5.795 11.738 -0.0415 -0.0494 0.0787 36865TIP3 H175700 0.154 5.792 11.679 1.0071 -1.1284 -1.2658 36865TIP3 H275701 0.304 5.808 11.681 0.8321 0.9126 1.3936 36866TIP3 OH275702 6.107 1.374 13.463 -0.2501 -0.0898 -0.8002 36866TIP3 H175703 6.094 1.302 13.524 0.5485 0.5706 0.1831 36866TIP3 H275704 6.119 1.451 13.518 -1.6044 0.9199 -1.8360 36867TIP3 OH275705 2.317 8.557 12.453 0.1270 -0.1919 -0.1058 36867TIP3 H175706 2.333 8.634 12.398 0.5811 0.6664 1.1649 36867TIP3 H275707 2.231 8.526 12.427 0.4070 0.0769 -1.4089 36868TIP3 OH275708 9.330 7.927 11.021 0.0002 -0.2783 -0.3768 36868TIP3 H175709 9.294 8.005 10.977 -0.3806 -0.1139 0.2058 36868TIP3 H275710 9.422 7.948 11.036 0.3573 -0.6696 -1.8164 36869TIP3 OH275711 6.177 2.655 0.168 0.0076 -0.0504 0.2279 36869TIP3 H175712 6.107 2.591 0.155 -0.6181 0.7655 -0.6006 36869TIP3 H275713 6.249 2.624 0.114 0.1954 -0.7420 0.8597 36870TIP3 OH275714 12.115 2.053 4.868 0.6997 -0.4636 0.9123 36870TIP3 H175715 12.088 1.996 4.940 -0.1993 3.0693 3.6358 36870TIP3 H275716 12.032 2.087 4.833 1.2290 1.0792 1.1040 36871TIP3 OH275717 5.857 5.254 11.372 0.0789 0.4956 0.1567 36871TIP3 H175718 5.895 5.309 11.304 -0.7420 0.9308 0.0478 36871TIP3 H275719 5.870 5.164 11.340 0.8097 0.6483 0.0200 36872TIP3 OH275720 0.193 10.196 4.812 0.0257 -0.2841 -0.3435 36872TIP3 H175721 0.173 10.190 4.905 0.4909 -2.5773 -0.3307 36872TIP3 H275722 0.154 10.117 4.774 1.0692 -0.1187 -1.8479 36873TIP3 OH275723 1.321 11.055 10.607 0.1724 -0.4513 -0.1573 36873TIP3 H175724 1.385 10.988 10.629 -0.7472 -1.3747 -0.1853 36873TIP3 H275725 1.319 11.056 10.511 -1.1068 -1.7125 -0.1802 36874TIP3 OH275726 11.511 6.871 3.334 0.1592 -0.1092 -0.4473 36874TIP3 H175727 11.553 6.857 3.249 -0.1867 -1.5378 -0.3990 36874TIP3 H275728 11.582 6.859 3.398 0.2535 0.2143 -0.4871 36875TIP3 OH275729 4.610 6.286 13.006 0.0750 0.4263 0.4317 36875TIP3 H175730 4.602 6.331 13.091 1.1031 0.7950 0.3492 36875TIP3 H275731 4.591 6.195 13.026 1.7371 0.2374 1.3821 36876TIP3 OH275732 1.153 10.201 10.408 -0.7744 -0.1761 0.1138 36876TIP3 H175733 1.072 10.155 10.384 0.2174 -0.5295 -2.9983 36876TIP3 H275734 1.131 10.294 10.398 -0.8000 -0.2753 -0.8351 36877TIP3 OH275735 6.061 5.141 10.989 -0.0139 0.4275 -0.2898 36877TIP3 H175736 6.143 5.139 10.939 -0.8467 -0.9664 -1.6846 36877TIP3 H275737 6.088 5.166 11.077 2.3560 -2.7484 0.0792 36878TIP3 OH275738 1.763 5.837 1.072 0.2248 0.2369 0.6956 36878TIP3 H175739 1.777 5.791 1.155 1.7142 0.3390 0.5336 36878TIP3 H275740 1.843 5.889 1.060 0.0064 0.2616 -0.7822 36879TIP3 OH275741 5.831 1.508 9.508 0.5982 0.2844 0.5155 36879TIP3 H175742 5.752 1.455 9.510 1.2455 -0.7928 -0.6953 36879TIP3 H275743 5.833 1.553 9.592 -2.0371 1.4740 0.0526 36880TIP3 OH275744 8.156 11.594 13.163 0.1796 0.4226 0.5252 36880TIP3 H175745 8.244 11.574 13.193 0.6654 1.6575 -0.0281 36880TIP3 H275746 8.115 11.508 13.151 0.3916 -0.1549 3.3326 36881TIP3 OH275747 11.875 10.262 4.874 -0.2177 -0.5315 -0.0939 36881TIP3 H175748 11.855 10.262 4.968 -1.6151 -0.8032 -0.3657 36881TIP3 H275749 11.901 10.352 4.855 2.1801 -0.9305 0.9273 36882TIP3 OH275750 12.249 6.609 12.380 -0.4001 0.1501 0.1073 36882TIP3 H175751 12.248 6.528 12.330 -1.7766 0.7313 -0.8728 36882TIP3 H275752 0.010 6.677 12.316 2.5183 0.4047 1.2451 36883TIP3 OH275753 1.055 4.597 2.657 -0.4969 0.4358 -0.1912 36883TIP3 H175754 0.984 4.661 2.665 -1.7129 -0.7842 -0.8695 36883TIP3 H275755 1.134 4.647 2.677 -1.5711 1.7330 1.0379 36884TIP3 OH275756 3.216 1.647 0.939 -0.6705 -0.4040 0.1188 36884TIP3 H175757 3.208 1.664 1.033 0.5554 -1.1943 0.3853 36884TIP3 H275758 3.305 1.614 0.928 -1.0202 -0.9551 -1.2262 36885TIP3 OH275759 7.343 1.914 11.257 0.0649 0.5903 0.0009 36885TIP3 H175760 7.291 1.956 11.326 1.9232 0.1596 1.7693 36885TIP3 H275761 7.399 1.984 11.224 2.9324 -0.1683 2.7260 36886TIP3 OH275762 3.179 4.897 2.107 0.7317 0.1280 -0.1613 36886TIP3 H175763 3.183 4.818 2.160 -0.6286 -0.0781 -0.3288 36886TIP3 H275764 3.269 4.929 2.104 1.0864 -0.7150 0.9598 36887TIP3 OH275765 6.133 7.293 12.928 0.0806 -0.2954 -0.5503 36887TIP3 H175766 6.160 7.334 12.846 1.1112 1.9219 0.8395 36887TIP3 H275767 6.043 7.323 12.941 -0.2249 -0.9640 -1.0059 36888TIP3 OH275768 4.828 7.458 10.030 0.2317 -0.2711 0.4717 36888TIP3 H175769 4.800 7.367 10.041 -0.3745 -0.1555 -0.0383 36888TIP3 H275770 4.747 7.505 10.008 0.5298 0.4020 0.7955 36889TIP3 OH275771 7.949 5.555 10.908 -0.3488 -0.4004 -0.1435 36889TIP3 H175772 7.955 5.650 10.908 -1.6430 -0.2988 -0.3732 36889TIP3 H275773 7.862 5.536 10.942 0.5532 -1.5739 1.6733 36890TIP3 OH275774 0.520 1.105 4.353 -0.6708 0.3535 0.6556 36890TIP3 H175775 0.559 1.082 4.268 -1.8643 -0.1586 0.2258 36890TIP3 H275776 0.476 1.188 4.338 -0.8657 0.2734 0.7818 36891TIP3 OH275777 7.473 8.184 3.237 -0.0878 0.5813 0.4632 36891TIP3 H175778 7.393 8.233 3.216 0.0584 1.3245 1.5477 36891TIP3 H275779 7.544 8.241 3.209 0.0743 0.6749 1.0440 36892TIP3 OH275780 2.011 6.150 1.484 0.3419 0.2844 -0.1764 36892TIP3 H175781 1.945 6.171 1.419 -0.6029 -2.1456 -0.1056 36892TIP3 H275782 1.962 6.138 1.566 1.2398 1.1488 0.5215 36893TIP3 OH275783 10.616 5.678 13.970 0.2827 -0.3252 -0.0776 36893TIP3 H175784 10.695 5.729 13.986 -0.3509 0.4374 0.7178 36893TIP3 H275785 10.612 5.668 13.875 0.6949 0.6659 -0.2075 36894TIP3 OH275786 8.468 7.900 12.248 0.3489 0.6341 -0.3170 36894TIP3 H175787 8.533 7.829 12.256 -0.5481 -0.0922 0.8190 36894TIP3 H275788 8.518 7.980 12.266 1.2795 0.2684 -1.1535 36895TIP3 OH275789 9.600 8.807 3.725 0.4143 0.0368 0.2640 36895TIP3 H175790 9.659 8.735 3.703 1.1168 0.9174 -0.8084 36895TIP3 H275791 9.516 8.783 3.685 1.2178 0.8056 -2.0107 36896TIP3 OH275792 5.729 3.950 0.987 -0.1546 0.5571 0.6759 36896TIP3 H175793 5.690 3.972 0.902 1.0282 -0.5608 -0.1961 36896TIP3 H275794 5.654 3.926 1.042 -0.8379 -0.3926 -0.6007 36897TIP3 OH275795 3.786 3.470 2.330 0.1680 -0.5823 -0.4908 36897TIP3 H175796 3.770 3.554 2.286 1.3353 -1.3108 -2.4408 36897TIP3 H275797 3.707 3.455 2.381 0.2150 2.0390 0.5357 36898TIP3 OH275798 1.083 9.315 13.931 -0.6694 -0.2737 0.1327 36898TIP3 H175799 1.012 9.378 13.940 -0.3199 -0.0361 1.4760 36898TIP3 H275800 1.053 9.237 13.978 -0.3763 -0.4669 0.0059 36899TIP3 OH275801 9.853 2.984 2.557 -0.8250 -0.0157 0.1382 36899TIP3 H175802 9.812 2.919 2.614 0.1182 -0.3766 0.4376 36899TIP3 H275803 9.905 3.038 2.617 -1.3876 0.8452 -0.1454 36900TIP3 OH275804 3.216 11.007 2.949 -0.5085 -0.0517 -0.2311 36900TIP3 H175805 3.214 10.913 2.928 -2.6434 0.2275 -1.5947 36900TIP3 H275806 3.256 11.048 2.872 -0.9300 0.2779 -0.2777 36901TIP3 OH275807 7.143 7.806 9.465 -0.0198 0.4307 -0.6046 36901TIP3 H175808 7.179 7.880 9.514 0.3385 -0.0641 -0.1083 36901TIP3 H275809 7.113 7.844 9.383 -0.9542 1.3383 0.1363 36902TIP3 OH275810 7.040 5.011 13.328 -0.3469 -0.4638 -0.0536 36902TIP3 H175811 7.105 5.066 13.370 -0.7290 0.5287 -0.7234 36902TIP3 H275812 7.089 4.935 13.297 0.4556 0.1830 -0.3902 36903TIP3 OH275813 0.406 8.214 13.637 -0.6996 0.4769 0.3915 36903TIP3 H175814 0.498 8.196 13.654 -1.0959 -2.6810 -0.2081 36903TIP3 H275815 0.364 8.210 13.723 -0.5315 -0.0356 0.4524 36904TIP3 OH275816 8.139 0.137 1.963 -0.0945 -0.1586 0.0286 36904TIP3 H175817 8.228 0.145 1.929 0.0282 -1.8248 -0.1300 36904TIP3 H275818 8.083 0.156 1.888 0.1573 -0.9715 -0.3779 36905TIP3 OH275819 6.799 4.522 11.177 -0.1643 0.4950 -1.2582 36905TIP3 H175820 6.880 4.520 11.227 0.9082 1.2932 -2.8629 36905TIP3 H275821 6.818 4.472 11.098 -1.6937 -0.4294 -1.0956 36906TIP3 OH275822 9.226 5.964 11.684 -0.0020 -0.8373 0.2148 36906TIP3 H175823 9.312 5.954 11.642 -0.6598 0.6395 -1.5901 36906TIP3 H275824 9.247 5.977 11.776 1.6523 -1.4598 -0.0222 36907TIP3 OH275825 4.868 8.837 9.305 -0.2567 -0.2887 -0.1100 36907TIP3 H175826 4.888 8.810 9.394 -1.7979 0.5773 0.5385 36907TIP3 H275827 4.837 8.757 9.262 1.2565 -0.8865 -0.1449 36908TIP3 OH275828 7.428 1.032 11.312 0.1921 0.0223 -0.3513 36908TIP3 H175829 7.481 0.954 11.297 1.2240 0.4292 0.9255 36908TIP3 H275830 7.338 1.003 11.300 0.6149 -1.1073 -0.8849 36909TIP3 OH275831 2.222 11.578 11.795 -0.0837 0.1407 0.8443 36909TIP3 H175832 2.186 11.567 11.707 -0.1256 2.5886 0.4881 36909TIP3 H275833 2.297 11.518 11.798 -1.3123 -1.5230 -0.0801 36910TIP3 OH275834 4.167 1.447 9.202 -0.8750 -0.0780 -0.3582 36910TIP3 H175835 4.109 1.523 9.194 -2.2859 -1.0519 0.1196 36910TIP3 H275836 4.182 1.419 9.112 0.6839 1.4589 -0.6295 36911TIP3 OH275837 3.588 3.186 3.370 -0.1467 -0.0163 -0.3302 36911TIP3 H175838 3.646 3.126 3.323 -0.1784 1.0025 -1.7221 36911TIP3 H275839 3.647 3.243 3.420 -0.1100 -1.0243 0.8372 36912TIP3 OH275840 3.136 1.917 9.243 -0.0869 -0.1353 0.3082 36912TIP3 H175841 3.094 1.992 9.200 -0.6896 0.1476 1.3478 36912TIP3 H275842 3.074 1.845 9.229 -0.0456 -0.1650 0.2796 36913TIP3 OH275843 2.575 5.947 12.483 -0.4053 0.2551 -0.2520 36913TIP3 H175844 2.591 5.853 12.488 -3.0066 -0.3472 -1.4677 36913TIP3 H275845 2.562 5.974 12.574 -2.8091 -1.2610 -0.0769 36914TIP3 OH275846 8.760 11.681 4.071 -0.3663 0.9066 0.3327 36914TIP3 H175847 8.707 11.750 4.111 -0.5647 0.3503 1.0442 36914TIP3 H275848 8.838 11.727 4.039 -0.0805 1.3443 1.5906 36915TIP3 OH275849 4.619 1.393 9.776 -0.2393 0.3397 0.1614 36915TIP3 H175850 4.623 1.306 9.817 -0.1720 -0.2642 -1.0669 36915TIP3 H275851 4.699 1.397 9.723 -0.6705 0.7903 -0.4719 36916TIP3 OH275852 0.132 3.484 3.658 -0.2358 0.2358 0.1338 36916TIP3 H175853 0.099 3.546 3.593 2.6894 1.0831 -0.6962 36916TIP3 H275854 0.156 3.538 3.733 2.9084 0.3446 -0.8210 36917TIP3 OH275855 6.080 10.990 1.232 0.0617 -0.0208 -0.1660 36917TIP3 H175856 6.166 10.949 1.232 1.4584 2.5759 1.8297 36917TIP3 H275857 6.061 11.006 1.140 1.1230 -1.6946 -0.7258 36918TIP3 OH275858 8.997 11.526 3.937 0.1329 0.8556 -0.2446 36918TIP3 H175859 8.982 11.616 3.965 -2.2750 0.1228 1.0969 36918TIP3 H275860 8.935 11.511 3.865 0.9166 0.4269 -0.8523 36919TIP3 OH275861 7.647 10.317 12.549 0.5338 0.2508 0.0247 36919TIP3 H175862 7.723 10.375 12.551 -0.4858 1.6199 0.4706 36919TIP3 H275863 7.678 10.235 12.587 2.1377 0.3190 -1.0558 36920TIP3 OH275864 9.495 0.916 9.747 -0.6346 0.3228 -0.0308 36920TIP3 H175865 9.436 0.867 9.804 2.0386 -1.6298 1.2595 36920TIP3 H275866 9.540 0.977 9.805 -0.0075 0.4314 -0.6171 36921TIP3 OH275867 2.919 9.662 2.236 -0.0817 -0.9668 -0.4975 36921TIP3 H175868 2.943 9.580 2.192 0.4062 -2.1909 1.8464 36921TIP3 H275869 2.987 9.724 2.209 -0.2394 -1.4208 -2.0271 36922TIP3 OH275870 5.839 7.293 1.502 0.1427 -0.3410 0.5893 36922TIP3 H175871 5.839 7.387 1.522 -0.3325 -0.3125 0.4740 36922TIP3 H275872 5.879 7.252 1.579 1.3460 0.0412 0.1738 36923TIP3 OH275873 10.155 1.721 0.194 -0.0488 -0.1367 0.5869 36923TIP3 H175874 10.066 1.692 0.174 0.1733 -0.0208 -0.6587 36923TIP3 H275875 10.150 1.816 0.195 0.1033 -0.1253 0.3124 36924TIP3 OH275876 7.638 7.723 0.583 0.1442 0.0409 0.2147 36924TIP3 H175877 7.595 7.802 0.551 -0.7447 -0.3535 0.4124 36924TIP3 H275878 7.730 7.747 0.591 -0.2380 1.2910 1.0140 36925TIP3 OH275879 8.094 7.247 11.825 0.8376 -0.0834 -0.2082 36925TIP3 H175880 8.184 7.276 11.809 1.3784 -0.0827 2.3942 36925TIP3 H275881 8.039 7.313 11.782 2.0779 0.5922 -0.7845 36926TIP3 OH275882 5.835 4.793 4.783 0.5392 0.0187 0.1133 36926TIP3 H175883 5.822 4.803 4.688 0.1426 -0.1269 0.1523 36926TIP3 H275884 5.921 4.751 4.791 0.1642 -0.8386 -0.2186 36927TIP3 OH275885 4.929 9.388 3.836 0.4213 0.2880 -0.0297 36927TIP3 H175886 5.010 9.438 3.838 0.8131 -0.3092 1.9478 36927TIP3 H275887 4.936 9.329 3.912 0.0056 -2.7628 -2.1665 36928TIP3 OH275888 1.019 11.454 13.228 -0.4336 -0.4671 -0.5691 36928TIP3 H175889 1.114 11.452 13.213 -0.4394 0.7174 -0.8388 36928TIP3 H275890 0.981 11.460 13.141 -0.6577 1.1884 -0.3885 36929TIP3 OH275891 3.210 2.731 2.474 -0.2993 -0.1295 -0.0887 36929TIP3 H175892 3.224 2.637 2.470 0.1779 -0.0431 -0.7816 36929TIP3 H275893 3.277 2.767 2.416 -2.0331 0.4627 -1.8684 36930TIP3 OH275894 4.641 2.042 9.315 -0.3565 0.3744 -0.5514 36930TIP3 H175895 4.555 2.077 9.336 0.4479 0.8813 2.4431 36930TIP3 H275896 4.675 2.100 9.247 -1.3231 1.8848 0.1948 36931TIP3 OH275897 12.115 5.709 1.227 -0.4950 -0.2048 0.6097 36931TIP3 H175898 12.152 5.641 1.170 0.9514 0.6307 0.5031 36931TIP3 H275899 12.139 5.791 1.185 -2.4231 0.4133 0.6162 36932TIP3 OH275900 8.028 11.961 3.472 0.1981 -0.4312 0.0546 36932TIP3 H175901 8.119 11.977 3.496 0.2263 -0.5536 0.0291 36932TIP3 H275902 8.030 11.939 3.379 0.2794 -1.6084 0.3227 36933TIP3 OH275903 9.041 0.192 0.444 -0.3739 -0.3745 0.5544 36933TIP3 H175904 9.111 0.223 0.501 -0.1943 -0.6331 0.4788 36933TIP3 H275905 8.961 0.202 0.496 -0.3417 0.3719 0.4618 36934TIP3 OH275906 11.938 10.213 1.375 0.1833 0.1071 -0.5866 36934TIP3 H175907 12.017 10.264 1.359 -0.2238 1.5318 1.4609 36934TIP3 H275908 11.869 10.279 1.389 -0.9008 -1.0474 -0.2426 36935TIP3 OH275909 8.667 0.789 13.565 -0.3979 0.3190 0.8813 36935TIP3 H175910 8.737 0.777 13.629 0.8310 -3.0942 -0.8733 36935TIP3 H275911 8.589 0.753 13.607 -0.2731 0.7100 1.4599 36936TIP3 OH275912 4.722 2.710 11.955 0.2419 -0.3643 0.2763 36936TIP3 H175913 4.796 2.676 12.005 0.4628 0.3740 0.4774 36936TIP3 H275914 4.749 2.799 11.930 0.1073 -0.6945 -1.1085 36937TIP3 OH275915 10.341 5.453 10.948 -0.0972 0.4176 0.1777 36937TIP3 H175916 10.421 5.446 10.897 1.0790 2.7673 1.5262 36937TIP3 H275917 10.270 5.450 10.883 1.2196 1.0865 -1.3445 36938TIP3 OH275918 4.772 9.814 0.185 0.6337 -0.0836 0.6215 36938TIP3 H175919 4.777 9.908 0.197 1.1645 -0.2608 1.9710 36938TIP3 H275920 4.861 9.783 0.198 1.2161 -0.4841 -3.1188 36939TIP3 OH275921 6.034 0.722 2.819 -0.1419 0.5247 0.0284 36939TIP3 H175922 6.108 0.779 2.838 -0.5883 1.0411 0.2304 36939TIP3 H275923 6.017 0.676 2.901 0.7325 -0.5200 -0.3485 36940TIP3 OH275924 8.049 5.998 11.950 -0.0848 -0.4707 -0.1151 36940TIP3 H175925 8.054 5.967 12.041 -0.6024 -0.1438 0.0264 36940TIP3 H275926 8.136 6.033 11.932 -0.2110 0.2089 0.5263 36941TIP3 OH275927 3.246 10.224 9.345 -0.3608 0.5099 0.1561 36941TIP3 H175928 3.338 10.202 9.333 -0.7372 -0.9814 -0.2407 36941TIP3 H275929 3.201 10.139 9.344 -1.7122 1.1923 0.5533 36942TIP3 OH275930 3.110 0.709 2.487 -0.1631 -0.1804 -0.7093 36942TIP3 H175931 3.038 0.651 2.464 0.1725 -0.7327 -0.3709 36942TIP3 H275932 3.164 0.714 2.408 0.0488 -0.6854 -0.5959 36943TIP3 OH275933 7.892 9.205 13.978 -0.2568 0.6283 0.0162 36943TIP3 H175934 7.893 9.110 13.969 1.3647 0.6470 -0.1498 36943TIP3 H275935 7.860 9.220 14.067 0.1702 -0.0992 0.2984 36944TIP3 OH275936 3.161 0.605 12.104 0.3627 -0.2706 -0.1143 36944TIP3 H175937 3.201 0.593 12.018 -0.2905 -1.1732 -0.3057 36944TIP3 H275938 3.234 0.632 12.161 0.4932 2.1561 -1.3008 36945TIP3 OH275939 2.515 10.276 12.387 0.0643 0.2891 0.0252 36945TIP3 H175940 2.533 10.363 12.423 -2.2096 0.2369 1.4633 36945TIP3 H275941 2.455 10.236 12.449 -0.2254 -1.7000 -1.4430 36946TIP3 OH275942 3.533 2.291 11.324 -0.5830 -0.2740 0.3424 36946TIP3 H175943 3.457 2.264 11.376 -0.2940 -0.9413 0.4354 36946TIP3 H275944 3.608 2.279 11.383 -0.4174 0.5456 0.3093 36947TIP3 OH275945 4.562 0.269 1.402 -0.1125 0.0134 -0.2568 36947TIP3 H175946 4.622 0.306 1.466 -0.9647 -1.6940 1.6671 36947TIP3 H275947 4.484 0.324 1.407 -0.6293 -0.7797 1.1401 36948TIP3 OH275948 1.138 5.126 1.486 0.3401 0.7336 0.5709 36948TIP3 H175949 1.230 5.100 1.477 -0.1297 -1.5177 1.4208 36948TIP3 H275950 1.132 5.160 1.575 0.0283 -1.0430 1.2896 36949TIP3 OH275951 11.399 3.943 12.734 0.8387 0.2309 0.5976 36949TIP3 H175952 11.392 3.913 12.824 -0.7846 -2.5037 -0.3040 36949TIP3 H275953 11.309 3.945 12.702 1.4266 0.2549 -1.1884 36950TIP3 OH275954 7.706 10.782 13.165 0.0493 -0.2166 0.4960 36950TIP3 H175955 7.675 10.859 13.118 -0.0217 -0.8345 -0.5052 36950TIP3 H275956 7.633 10.759 13.223 0.1307 0.5454 0.9054 36951TIP3 OH275957 7.047 7.682 14.064 -0.0924 0.2312 0.3416 36951TIP3 H175958 6.996 7.669 13.984 0.1638 0.4858 0.1311 36951TIP3 H275959 6.986 7.721 14.126 0.3929 2.7916 -0.6583 36952TIP3 OH275960 10.290 11.911 12.820 0.1553 0.1238 -0.7181 36952TIP3 H175961 10.330 11.946 12.900 -1.9598 -0.6721 0.7823 36952TIP3 H275962 10.334 11.826 12.807 0.6636 0.3520 -0.5383 36953TIP3 OH275963 5.832 10.287 12.671 -0.0365 -0.0091 0.1787 36953TIP3 H175964 5.755 10.327 12.711 0.2575 -0.6075 1.3710 36953TIP3 H275965 5.841 10.203 12.716 1.2457 0.0055 -0.0314 36954TIP3 OH275966 1.365 2.604 11.829 -0.4541 0.2206 0.5342 36954TIP3 H175967 1.435 2.624 11.767 -1.2059 -1.1823 -0.8281 36954TIP3 H275968 1.360 2.508 11.829 -2.2786 0.2802 0.6863 36955TIP3 OH275969 10.951 4.837 4.207 0.1250 -0.2841 0.2423 36955TIP3 H175970 10.997 4.773 4.261 -1.5547 -1.6393 0.1570 36955TIP3 H275971 11.019 4.875 4.152 1.3291 -1.3458 0.9373 36956TIP3 OH275972 8.863 3.076 9.524 -0.2116 -0.2137 -0.7475 36956TIP3 H175973 8.889 3.007 9.463 -0.1815 -1.3248 0.4764 36956TIP3 H275974 8.787 3.117 9.482 -0.3533 -1.1226 -1.4195 36957TIP3 OH275975 8.869 6.360 1.075 -0.1581 -0.2346 0.2051 36957TIP3 H175976 8.964 6.370 1.063 0.0233 -0.5523 1.2345 36957TIP3 H275977 8.832 6.375 0.988 0.8030 0.2889 -0.1312 36958TIP3 OH275978 10.435 8.015 0.462 -0.3866 0.1880 -0.3112 36958TIP3 H175979 10.348 8.012 0.501 -0.7308 4.0534 -0.4483 36958TIP3 H275980 10.419 8.017 0.367 -0.1614 0.7634 -0.3405 36959TIP3 OH275981 9.867 10.886 1.614 0.1651 -0.5956 -0.1511 36959TIP3 H175982 9.881 10.929 1.530 -0.1027 -3.1442 -1.5932 36959TIP3 H275983 9.851 10.958 1.675 0.7883 1.3643 -2.1658 36960TIP3 OH275984 11.771 3.209 1.466 0.2825 0.1658 0.4644 36960TIP3 H175985 11.861 3.210 1.496 1.2774 0.0264 -2.1998 36960TIP3 H275986 11.740 3.299 1.476 0.8530 0.3040 1.0184 36961TIP3 OH275987 7.175 5.201 4.571 -0.1983 0.0293 -0.1316 36961TIP3 H175988 7.149 5.123 4.523 0.5576 -0.9116 0.9283 36961TIP3 H275989 7.266 5.216 4.545 -0.7127 1.3251 -1.2851 36962TIP3 OH275990 3.395 4.909 3.050 -0.1168 0.3793 0.1435 36962TIP3 H175991 3.313 4.899 3.001 0.4738 -0.9975 -0.6179 36962TIP3 H275992 3.372 4.886 3.140 -0.4268 -0.7972 -0.2100 36963TIP3 OH275993 4.757 0.519 12.324 -0.8026 -0.3669 0.3510 36963TIP3 H175994 4.743 0.474 12.241 -2.0101 -0.5981 0.6644 36963TIP3 H275995 4.737 0.610 12.306 -0.5759 -0.3298 0.2763 36964TIP3 OH275996 2.708 3.490 12.894 -0.0225 0.8268 0.0812 36964TIP3 H175997 2.764 3.547 12.841 1.6536 -0.1696 0.7015 36964TIP3 H275998 2.671 3.549 12.960 -0.2644 1.6245 -0.7360 36965TIP3 OH275999 1.458 5.488 9.552 0.7324 -0.0849 -0.0642 36965TIP3 H176000 1.370 5.457 9.528 0.5907 0.5441 -0.3869 36965TIP3 H276001 1.473 5.454 9.640 0.2962 -0.4663 -0.1348 36966TIP3 OH276002 7.555 4.605 3.821 0.2640 0.2603 -0.2161 36966TIP3 H176003 7.643 4.620 3.784 -0.1085 2.5869 -0.3003 36966TIP3 H276004 7.530 4.519 3.789 2.3231 -0.2566 -0.5837 36967TIP3 OH276005 10.813 3.537 9.036 0.4832 0.5163 0.4439 36967TIP3 H176006 10.722 3.563 9.023 0.7818 1.7183 0.6548 36967TIP3 H276007 10.859 3.619 9.053 1.8738 0.1194 -1.1459 36968TIP3 OH276008 6.092 10.599 3.004 0.0267 0.3460 0.2009 36968TIP3 H176009 6.115 10.604 3.097 -0.5137 0.1098 0.3538 36968TIP3 H276010 6.016 10.657 2.995 -0.7365 -0.6295 0.1813 36969TIP3 OH276011 6.699 2.474 9.910 0.3308 -0.2187 0.1027 36969TIP3 H176012 6.633 2.408 9.930 1.1966 -1.6463 -1.5115 36969TIP3 H276013 6.777 2.423 9.885 1.3135 1.4167 -0.3198 36970TIP3 OH276014 5.764 7.742 0.789 0.1585 0.4494 0.2541 36970TIP3 H176015 5.838 7.791 0.825 0.2533 0.0107 0.6785 36970TIP3 H276016 5.688 7.798 0.804 0.6137 1.6968 -1.7855 36971TIP3 OH276017 7.139 1.976 1.727 0.0461 0.1229 0.2698 36971TIP3 H176018 7.184 2.059 1.743 -0.1409 0.4039 -0.5821 36971TIP3 H276019 7.201 1.909 1.756 0.1049 0.5571 1.1924 36972TIP3 OH276020 10.215 4.113 10.066 -0.3833 0.3514 -0.3161 36972TIP3 H176021 10.303 4.105 10.105 -0.5250 -2.2109 -0.3430 36972TIP3 H276022 10.159 4.064 10.126 -0.9314 -2.1628 -2.7344 36973TIP3 OH276023 1.490 0.045 9.962 0.1877 0.1327 -0.2883 36973TIP3 H176024 1.582 0.068 9.942 0.0037 0.6318 -0.6012 36973TIP3 H276025 1.458 0.119 10.013 0.1217 -0.3143 0.3304 36974TIP3 OH276026 6.573 1.725 0.084 0.0695 0.1007 0.0850 36974TIP3 H176027 6.549 1.705 0.175 2.3072 2.5261 1.3451 36974TIP3 H276028 6.518 1.800 0.061 0.5027 0.3754 -0.0509 36975TIP3 OH276029 7.623 4.085 1.297 0.1581 -0.3966 0.2600 36975TIP3 H176030 7.576 4.164 1.322 -0.6982 -0.6898 -0.3681 36975TIP3 H276031 7.567 4.043 1.232 0.0758 -2.0720 1.3412 36976TIP3 OH276032 9.145 8.154 0.775 0.0399 0.6010 -0.2336 36976TIP3 H176033 9.211 8.114 0.719 0.9503 0.8365 0.6293 36976TIP3 H276034 9.128 8.239 0.734 1.6741 1.3424 0.4899 36977TIP3 OH276035 11.689 10.542 0.441 -0.3693 -0.3311 0.4908 36977TIP3 H176036 11.606 10.527 0.485 -0.0285 -2.3504 0.5533 36977TIP3 H276037 11.689 10.480 0.368 1.2302 -0.6505 0.7189 36978TIP3 OH276038 11.145 6.365 3.191 0.0273 -0.0882 0.3236 36978TIP3 H176039 11.076 6.309 3.155 1.1279 -1.4087 0.1828 36978TIP3 H276040 11.169 6.423 3.118 0.4675 -1.0061 -0.2745 36979TIP3 OH276041 0.451 2.086 10.844 -0.2434 -0.2418 1.0095 36979TIP3 H176042 0.389 2.047 10.783 0.3752 1.3459 -0.7177 36979TIP3 H276043 0.537 2.059 10.813 0.0466 -0.3118 1.8382 36980TIP3 OH276044 5.387 3.171 13.401 0.6765 -0.1375 -0.2931 36980TIP3 H176045 5.377 3.196 13.309 1.1060 1.0389 -0.0345 36980TIP3 H276046 5.419 3.250 13.444 -0.0941 -0.4926 0.9900 36981TIP3 OH276047 4.181 8.303 11.290 0.4887 0.1522 -0.1620 36981TIP3 H176048 4.096 8.259 11.282 1.6341 -2.1561 -0.6142 36981TIP3 H276049 4.233 8.244 11.345 2.2321 0.8121 -1.0406 36982TIP3 OH276050 2.794 6.650 13.115 0.2725 0.1014 0.0060 36982TIP3 H176051 2.741 6.729 13.107 -0.3482 -0.3872 -0.9976 36982TIP3 H276052 2.731 6.578 13.107 0.8052 -0.5072 1.0573 36983TIP3 OH276053 8.489 8.124 3.904 0.3020 -0.0378 0.0817 36983TIP3 H176054 8.543 8.053 3.869 -0.5593 -0.8376 0.3363 36983TIP3 H276055 8.524 8.203 3.863 2.2018 -0.4152 0.8683 36984TIP3 OH276056 8.548 1.754 5.141 -0.3247 0.1322 0.2966 36984TIP3 H176057 8.517 1.689 5.204 -0.5313 -0.2441 -0.1795 36984TIP3 H276058 8.586 1.702 5.070 0.7211 0.5741 0.5209 36985TIP3 OH276059 1.631 2.740 9.526 -0.1571 0.2282 0.2309 36985TIP3 H176060 1.706 2.680 9.518 -0.5046 -0.2249 0.3504 36985TIP3 H276061 1.558 2.693 9.486 -0.1569 1.0784 -0.8061 36986TIP3 OH276062 6.945 8.533 2.848 0.6646 -0.2057 -0.2271 36986TIP3 H176063 7.040 8.526 2.843 0.6761 -0.7959 0.6696 36986TIP3 H276064 6.913 8.449 2.816 0.3849 0.3871 -1.6132 36987TIP3 OH276065 8.373 8.253 12.093 0.9749 0.5273 -0.4343 36987TIP3 H176066 8.303 8.205 12.138 0.5689 0.6180 -0.9631 36987TIP3 H276067 8.341 8.264 12.004 2.3346 -0.7968 -1.1273 36988TIP3 OH276068 2.930 2.001 3.841 -0.0666 0.2678 -0.6514 36988TIP3 H176069 2.879 2.071 3.800 -1.3761 0.3747 1.0080 36988TIP3 H276070 2.908 2.007 3.934 2.6234 -0.0563 0.0809 36989TIP3 OH276071 8.608 0.047 3.027 -0.2628 -0.4319 -0.3307 36989TIP3 H176072 8.678 0.020 3.087 0.9055 1.7532 -0.6242 36989TIP3 H276073 8.539 12.243 3.042 1.0779 -1.5997 1.3172 36990TIP3 OH276074 7.030 6.418 11.191 -0.2920 -0.1266 -0.2568 36990TIP3 H176075 7.053 6.498 11.238 -1.0729 -0.0008 -0.0696 36990TIP3 H276076 6.968 6.374 11.249 -3.1217 1.1436 -2.0701 36991TIP3 OH276077 5.212 6.655 12.689 -0.6908 -0.4193 0.6512 36991TIP3 H176078 5.192 6.747 12.708 0.9196 -0.0569 0.8136 36991TIP3 H276079 5.304 6.657 12.660 -0.8759 -1.8818 -0.1275 36992TIP3 OH276080 0.029 5.214 4.569 0.4094 -0.2270 -0.0924 36992TIP3 H176081 12.204 5.184 4.538 -0.0337 0.6409 0.2506 36992TIP3 H276082 0.022 5.211 4.664 0.4983 0.5323 -0.0554 36993TIP3 OH276083 2.740 5.983 13.160 0.0172 0.2533 0.0861 36993TIP3 H176084 2.701 5.992 13.247 -0.4594 0.9035 -0.1853 36993TIP3 H276085 2.669 5.947 13.106 -0.2940 1.5574 -0.4386 36994TIP3 OH276086 8.157 0.009 13.119 0.5125 0.0850 0.1870 36994TIP3 H176087 8.209 12.218 13.058 -0.7884 0.3814 -1.2316 36994TIP3 H276088 8.128 0.084 13.068 0.4621 1.0352 1.5653 36995TIP3 OH276089 2.238 0.851 12.755 0.0604 -0.6170 0.5940 36995TIP3 H176090 2.185 0.842 12.675 -0.3647 -0.9812 0.9132 36995TIP3 H276091 2.240 0.945 12.771 0.4244 -0.5125 -0.0298 36996TIP3 OH276092 10.226 1.632 6.150 0.1481 0.3828 0.0154 36996TIP3 H176093 10.263 1.546 6.130 0.2960 0.0799 1.4799 36996TIP3 H276094 10.243 1.684 6.072 -1.2246 -1.3143 -1.5218 36997TIP3 OH276095 3.797 5.016 9.204 0.6332 0.3080 0.4189 36997TIP3 H176096 3.892 5.008 9.217 1.2228 2.0341 -2.0257 36997TIP3 H276097 3.782 4.980 9.117 -1.0461 -0.2613 0.9137 36998TIP3 OH276098 8.338 9.345 9.443 0.1430 0.1152 -0.5264 36998TIP3 H176099 8.370 9.392 9.365 -0.4075 0.3884 -0.5860 36998TIP3 H276100 8.417 9.333 9.496 0.7631 -1.1043 -1.6466 36999TIP3 OH276101 9.221 1.254 1.471 -0.3421 0.3404 -0.2156 36999TIP3 H176102 9.312 1.230 1.486 -0.1759 -0.1708 -1.8224 36999TIP3 H276103 9.171 1.195 1.528 0.3013 0.1659 0.1812 37000TIP3 OH276104 1.143 6.169 13.284 0.2631 0.0399 0.2782 37000TIP3 H176105 1.212 6.149 13.221 1.4531 3.3825 0.3437 37000TIP3 H276106 1.189 6.205 13.360 -1.4490 1.7859 0.5787 37001TIP3 OH276107 1.358 3.363 10.469 0.0972 -0.3181 0.1240 37001TIP3 H176108 1.409 3.383 10.547 -0.7263 0.9985 0.3633 37001TIP3 H276109 1.329 3.272 10.482 1.2244 -0.6265 0.6098 37002TIP3 OH276110 11.683 5.133 5.668 -0.2214 -0.2930 0.0861 37002TIP3 H176111 11.759 5.074 5.671 -0.2073 -0.2603 0.4560 37002TIP3 H276112 11.709 5.207 5.722 0.0608 0.4231 -0.9993 37003TIP3 OH276113 0.770 1.929 3.342 -0.7097 0.3525 0.0831 37003TIP3 H176114 0.842 1.911 3.281 -0.2365 0.7928 0.5115 37003TIP3 H276115 0.714 1.990 3.294 -0.5031 0.4520 -0.0339 37004TIP3 OH276116 10.709 7.142 11.243 -0.6300 0.0662 0.4798 37004TIP3 H176117 10.801 7.138 11.217 -0.6341 -0.7459 0.5682 37004TIP3 H276118 10.712 7.151 11.338 -0.6241 2.3973 0.3101 37005TIP3 OH276119 6.442 6.059 2.197 -0.6578 0.0643 0.1191 37005TIP3 H176120 6.382 6.130 2.220 -2.3038 -0.7128 -1.5338 37005TIP3 H276121 6.530 6.096 2.209 -1.4608 2.5912 -1.3169 37006TIP3 OH276122 4.918 11.276 3.941 0.3323 0.2862 -0.5659 37006TIP3 H176123 4.890 11.199 3.989 -1.2596 1.0930 -0.1174 37006TIP3 H276124 4.869 11.273 3.859 0.9130 0.3779 -0.9249 37007TIP3 OH276125 5.300 3.414 2.108 0.0137 0.8599 0.1148 37007TIP3 H176126 5.280 3.494 2.060 1.0392 1.3191 0.4341 37007TIP3 H276127 5.326 3.443 2.195 1.0975 0.2441 0.0194 37008TIP3 OH276128 6.029 4.615 14.083 0.0158 -0.2358 0.5664 37008TIP3 H176129 5.971 4.597 14.009 0.3470 -1.0945 0.4968 37008TIP3 H276130 6.101 4.665 14.045 0.1586 -0.6287 0.3113 37009TIP3 OH276131 0.943 0.624 4.911 0.3037 -0.0786 -0.6028 37009TIP3 H176132 0.963 0.531 4.927 -0.2857 -0.4204 -1.6805 37009TIP3 H276133 0.905 0.655 4.993 -0.7966 -1.1886 -0.6540 37010TIP3 OH276134 4.655 9.230 3.219 0.0891 0.4437 0.4413 37010TIP3 H176135 4.695 9.316 3.230 0.1747 0.4415 0.1595 37010TIP3 H276136 4.707 9.172 3.274 -0.6505 0.7698 1.5032 37011TIP3 OH276137 11.180 9.482 3.835 -0.4397 -0.0572 -0.5521 37011TIP3 H176138 11.221 9.399 3.860 -1.0484 -0.3656 -0.5413 37011TIP3 H276139 11.162 9.526 3.918 0.0714 0.1793 -0.5663 37012TIP3 OH276140 11.045 6.319 9.790 -0.5136 -0.2041 -0.1023 37012TIP3 H176141 11.095 6.392 9.827 -2.2474 0.2994 1.4276 37012TIP3 H276142 11.018 6.350 9.704 1.0279 -0.1498 -0.5970 37013TIP3 OH276143 10.279 6.014 1.465 -0.5734 -0.5401 0.0466 37013TIP3 H176144 10.260 6.007 1.558 2.7593 1.4233 1.0514 37013TIP3 H276145 10.328 5.934 1.444 -0.6810 -0.6364 0.1633 37014TIP3 OH276146 10.354 3.554 13.822 -0.3266 0.0996 0.2636 37014TIP3 H176147 10.360 3.647 13.800 -0.1971 -0.1055 -0.6009 37014TIP3 H276148 10.261 3.539 13.839 -0.2901 0.4692 0.8199 37015TIP3 OH276149 4.686 1.629 9.038 -0.1109 0.5655 0.4254 37015TIP3 H176150 4.664 1.589 8.953 0.2230 -0.0248 0.6135 37015TIP3 H276151 4.603 1.667 9.068 -0.1077 1.2794 -0.4269 37016TIP3 OH276152 11.263 2.478 14.170 0.0257 -0.0645 0.6260 37016TIP3 H176153 11.245 2.522 0.020 -0.4171 -0.0759 0.5381 37016TIP3 H276154 11.352 2.503 14.148 0.1149 0.0029 1.0658 37017TIP3 OH276155 4.918 2.888 3.611 0.2910 -0.3317 -0.0161 37017TIP3 H176156 4.852 2.820 3.623 -0.7812 0.5432 -0.7481 37017TIP3 H276157 4.891 2.958 3.671 0.8293 -0.1587 0.0270 37018TIP3 OH276158 6.804 3.077 1.134 -0.2476 -0.2776 0.2873 37018TIP3 H176159 6.729 3.086 1.193 -2.4162 -0.5533 -2.2469 37018TIP3 H276160 6.772 3.106 1.049 2.3179 -1.1628 -1.1076 37019TIP3 OH276161 11.593 3.112 2.218 -0.3707 0.2798 -0.0630 37019TIP3 H176162 11.647 3.069 2.151 0.9388 -0.4442 1.3711 37019TIP3 H276163 11.615 3.205 2.210 -0.2268 0.2024 -0.6320 37020TIP3 OH276164 0.220 0.077 1.360 0.2973 0.7856 0.1154 37020TIP3 H176165 0.248 0.041 1.445 -0.1909 -0.3519 -0.1842 37020TIP3 H276166 0.288 0.050 1.299 -0.4379 -0.3175 -0.2512 37021TIP3 OH276167 1.096 3.030 0.790 -0.0970 0.0641 -0.3333 37021TIP3 H176168 1.147 2.954 0.818 -1.3106 -0.5312 0.3619 37021TIP3 H276169 1.020 2.993 0.745 -1.2104 0.7948 0.8612 37022TIP3 OH276170 2.160 2.041 3.207 0.3964 0.4867 -0.5451 37022TIP3 H176171 2.114 2.077 3.282 -0.0512 -0.0907 -0.5413 37022TIP3 H276172 2.224 2.109 3.183 0.1031 0.9396 -0.0488 37023TIP3 OH276173 10.057 4.615 1.943 0.3294 0.3090 -0.2322 37023TIP3 H176174 9.980 4.638 1.995 0.5118 1.6233 -0.4996 37023TIP3 H276175 10.131 4.634 2.001 0.4959 0.7563 -0.5832 37024TIP3 OH276176 11.964 8.169 3.769 -0.3432 -0.4176 0.3821 37024TIP3 H176177 12.018 8.144 3.694 -0.4415 -1.0310 0.5103 37024TIP3 H276178 12.020 8.155 3.845 -0.3155 0.0024 0.4430 37025TIP3 OH276179 11.129 3.929 1.531 0.0932 0.0375 -0.4373 37025TIP3 H176180 11.108 3.932 1.438 -1.7162 1.7148 -0.0294 37025TIP3 H276181 11.168 4.015 1.550 -1.4888 0.5287 0.7371 37026TIP3 OH276182 5.182 0.232 10.103 0.3584 -0.3310 0.1639 37026TIP3 H176183 5.233 0.305 10.138 0.2169 -0.6012 0.9437 37026TIP3 H276184 5.248 0.167 10.079 0.4215 -0.4686 0.6885 37027TIP3 OH276185 1.949 10.083 1.339 -0.1107 -0.0368 0.4615 37027TIP3 H176186 2.043 10.102 1.340 0.2182 -1.1594 -2.2579 37027TIP3 H276187 1.931 10.050 1.427 1.5577 2.0441 1.7032 37028TIP3 OH276188 9.837 10.497 9.293 -0.3465 -0.3792 -0.6358 37028TIP3 H176189 9.915 10.442 9.299 -0.2527 -0.1281 0.9816 37028TIP3 H276190 9.862 10.578 9.337 -1.8735 -0.7485 1.0175 37029TIP3 OH276191 6.070 3.499 2.240 -0.3873 0.0465 -0.2353 37029TIP3 H176192 6.015 3.577 2.237 0.1400 0.4074 -0.8505 37029TIP3 H276193 6.135 3.514 2.172 -0.2330 -0.8978 -0.3017 37030TIP3 OH276194 6.165 0.292 9.596 0.2403 0.2370 -0.7866 37030TIP3 H176195 6.110 0.267 9.522 0.7829 -2.5871 -0.3432 37030TIP3 H276196 6.104 0.297 9.670 0.0244 0.9367 -1.0051 37031TIP3 OH276197 7.500 8.753 9.507 -1.1674 0.5298 0.8297 37031TIP3 H176198 7.474 8.714 9.590 1.1508 0.3613 1.5589 37031TIP3 H276199 7.487 8.683 9.442 -2.7010 0.5623 1.0773 37032TIP3 OH276200 2.651 1.205 5.105 0.4269 0.4531 -0.2956 37032TIP3 H176201 2.690 1.210 5.018 1.6010 -0.6830 0.1294 37032TIP3 H276202 2.620 1.115 5.112 0.5516 0.4659 0.5382 37033TIP3 OH276203 9.962 8.004 12.307 0.3231 -0.0044 0.2779 37033TIP3 H176204 10.023 7.985 12.378 -2.0443 1.5739 2.9971 37033TIP3 H276205 10.009 8.066 12.251 1.7448 -0.0699 1.3326 37034TIP3 OH276206 9.046 7.212 8.915 -0.5995 0.1225 -0.4452 37034TIP3 H176207 8.992 7.271 8.862 -0.0721 0.4470 -0.6185 37034TIP3 H276208 9.122 7.264 8.940 -0.7583 -0.0725 0.5014 37035TIP3 OH276209 2.609 4.612 3.485 0.1499 0.3898 0.3011 37035TIP3 H176210 2.562 4.537 3.449 -0.1141 -0.0308 1.4803 37035TIP3 H276211 2.616 4.673 3.412 0.1054 -0.6449 -0.6028 37036TIP3 OH276212 6.637 10.401 12.548 -0.4427 -0.2381 -0.6171 37036TIP3 H176213 6.641 10.470 12.613 1.1980 -1.4456 0.6649 37036TIP3 H276214 6.691 10.433 12.475 -1.0057 0.4705 -0.7276 37037TIP3 OH276215 3.120 9.579 10.425 0.5093 -0.3125 -0.0691 37037TIP3 H176216 3.063 9.573 10.502 -1.7554 1.6542 -1.4494 37037TIP3 H276217 3.064 9.617 10.357 2.9572 -0.1708 -2.1496 37038TIP3 OH276218 1.107 4.876 4.082 -0.1061 -0.1862 0.1530 37038TIP3 H176219 1.101 4.942 4.013 0.4254 1.1914 1.3671 37038TIP3 H276220 1.183 4.823 4.057 -0.7408 -0.5804 -1.0128 37039TIP3 OH276221 12.120 1.635 4.266 -0.2652 -0.0983 0.0972 37039TIP3 H176222 12.109 1.557 4.319 1.1602 -0.8115 -0.6005 37039TIP3 H276223 12.111 1.604 4.176 1.4670 0.2750 -0.2498 37040TIP3 OH276224 4.568 5.188 10.529 -0.0981 0.2505 0.1289 37040TIP3 H176225 4.594 5.177 10.621 -2.2199 2.1205 1.0422 37040TIP3 H276226 4.597 5.276 10.506 1.7991 -0.7411 -1.5778 37041TIP3 OH276227 7.115 3.115 11.081 0.5780 -0.1442 -0.2625 37041TIP3 H176228 7.082 3.163 11.005 -0.5296 -1.8724 -0.9317 37041TIP3 H276229 7.203 3.087 11.055 1.3870 1.7596 0.2801 37042TIP3 OH276230 8.063 10.280 10.884 0.4555 0.0391 0.4403 37042TIP3 H176231 7.999 10.350 10.874 0.3321 0.0884 1.4855 37042TIP3 H276232 8.144 10.325 10.909 0.7160 -0.0859 -0.1629 37043TIP3 OH276233 8.858 5.486 13.511 0.1153 0.2536 -0.7014 37043TIP3 H176234 8.863 5.421 13.441 -1.9497 -0.3743 -0.3217 37043TIP3 H276235 8.827 5.437 13.587 -1.3976 1.6191 -0.3737 37044TIP3 OH276236 1.547 4.823 11.285 0.9204 0.6495 0.2084 37044TIP3 H176237 1.591 4.779 11.358 -0.9261 -1.2917 0.2412 37044TIP3 H276238 1.473 4.868 11.326 1.3806 1.7818 -0.1659 37045TIP3 OH276239 1.735 0.407 5.355 0.2877 0.2604 -0.2375 37045TIP3 H176240 1.646 0.429 5.380 0.4061 1.1646 -0.5984 37045TIP3 H276241 1.771 0.487 5.317 1.3884 0.0363 0.2840 37046TIP3 OH276242 3.336 6.003 9.475 -0.6825 0.1430 0.2018 37046TIP3 H176243 3.267 5.952 9.519 0.9080 -2.4309 -0.0640 37046TIP3 H276244 3.400 5.937 9.448 -0.1247 1.9304 -3.3540 37047TIP3 OH276245 9.070 4.950 3.426 -0.0130 -0.2116 0.2722 37047TIP3 H176246 9.018 5.003 3.365 -0.5400 -2.4107 -1.2967 37047TIP3 H276247 9.135 4.907 3.371 0.5885 -0.9710 1.5377 37048TIP3 OH276248 3.061 9.119 13.425 -0.3902 -0.2201 -0.3884 37048TIP3 H176249 3.077 9.034 13.467 -2.0367 0.6347 2.1287 37048TIP3 H276250 2.974 9.110 13.385 -0.1214 -0.0257 -1.0328 37049TIP3 OH276251 9.363 5.307 11.330 0.3524 0.2069 -0.1270 37049TIP3 H176252 9.303 5.279 11.260 1.7823 0.3060 -1.4530 37049TIP3 H276253 9.443 5.332 11.284 1.5064 -0.1491 1.6063 37050TIP3 OH276254 6.389 11.450 11.614 0.2701 0.1388 -0.6096 37050TIP3 H176255 6.412 11.529 11.663 0.8706 -0.8629 0.7984 37050TIP3 H276256 6.471 11.425 11.570 -0.2071 0.9030 -2.0072 37051TIP3 OH276257 1.285 1.907 5.266 0.6399 0.4422 -0.4583 37051TIP3 H176258 1.323 1.900 5.353 1.0020 1.3433 -0.5263 37051TIP3 H276259 1.349 1.959 5.216 -0.9436 2.5884 -0.3861 37052TIP3 OH276260 1.155 1.948 0.215 -0.1757 0.5211 0.4028 37052TIP3 H176261 1.222 1.909 0.158 1.4590 1.3775 1.6258 37052TIP3 H276262 1.138 1.880 0.281 -0.3399 0.3928 0.2300 37053TIP3 OH276263 10.642 7.711 9.831 -0.2345 0.5781 -0.6199 37053TIP3 H176264 10.650 7.703 9.736 -2.3892 1.0815 -0.8945 37053TIP3 H276265 10.551 7.735 9.846 -0.4798 -1.3555 1.6938 37054TIP3 OH276266 5.601 12.055 4.697 0.2109 -0.4435 -0.2853 37054TIP3 H176267 5.580 12.096 4.780 -2.0890 1.0911 -1.5225 37054TIP3 H276268 5.692 12.078 4.681 0.1730 0.7248 0.9919 37055TIP3 OH276269 0.283 2.804 13.993 0.2839 0.3659 0.2471 37055TIP3 H176270 0.311 2.896 13.998 1.1148 0.1488 -0.3230 37055TIP3 H276271 0.331 2.761 14.064 2.4686 -0.2542 -1.4868 37056TIP3 OH276272 9.860 7.437 11.494 -0.4293 0.1530 0.0902 37056TIP3 H176273 9.813 7.417 11.575 -0.6836 1.6343 0.3429 37056TIP3 H276274 9.876 7.352 11.454 -1.0629 -0.5525 1.2683 37057TIP3 OH276275 6.925 10.829 11.891 -0.8544 -0.0443 -0.4159 37057TIP3 H176276 6.925 10.798 11.800 -0.1307 -1.2309 -0.0236 37057TIP3 H276277 6.952 10.921 11.884 -2.1668 0.3041 -1.5093 37058TIP3 OH276278 4.728 1.240 13.648 0.3840 0.1060 0.1933 37058TIP3 H176279 4.711 1.148 13.626 1.5953 -0.4044 1.2219 37058TIP3 H276280 4.740 1.283 13.563 1.3944 -1.0341 -0.2744 37059TIP3 OH276281 8.291 11.638 10.914 0.0017 0.0768 0.2825 37059TIP3 H176282 8.369 11.693 10.911 0.5757 -0.5568 2.1039 37059TIP3 H276283 8.324 11.551 10.938 -1.1348 -0.5070 -0.1905 37060TIP3 OH276284 10.964 7.409 4.876 0.4268 -0.0679 -0.8212 37060TIP3 H176285 10.883 7.365 4.851 -1.2150 1.4711 1.4780 37060TIP3 H276286 11.016 7.341 4.920 -0.5331 -0.5770 -0.4507 37061TIP3 OH276287 8.544 7.902 3.730 0.2500 0.3899 -0.0303 37061TIP3 H176288 8.482 7.832 3.709 0.3740 0.4779 -0.7138 37061TIP3 H276289 8.628 7.857 3.742 0.5140 0.5091 -1.3613 37062TIP3 OH276290 5.659 4.254 4.376 -0.0788 -0.4707 -0.3333 37062TIP3 H176291 5.674 4.296 4.291 -1.5529 0.1006 -0.3445 37062TIP3 H276292 5.665 4.160 4.359 1.1678 -0.3440 -0.7324 37063TIP3 OH276293 5.661 7.650 13.309 -0.2115 0.3777 0.7406 37063TIP3 H176294 5.695 7.634 13.397 -0.0856 -0.0788 0.6141 37063TIP3 H276295 5.566 7.648 13.319 -0.2016 -0.2244 0.7797 37064TIP3 OH276296 10.037 10.830 1.218 -0.6998 -0.1834 -0.1657 37064TIP3 H176297 10.032 10.772 1.142 -0.8090 -2.0800 1.2188 37064TIP3 H276298 10.098 10.786 1.277 -0.1208 1.5796 0.6075 37065TIP3 OH276299 3.129 2.471 4.169 0.0339 -0.3469 -0.0808 37065TIP3 H176300 3.212 2.423 4.178 -0.4671 -0.9530 2.0560 37065TIP3 H276301 3.102 2.456 4.079 1.1520 -1.9926 -0.1872 37066TIP3 OH276302 9.408 5.172 0.375 0.3355 0.9252 0.0949 37066TIP3 H176303 9.498 5.182 0.345 -0.0536 0.3128 -1.3521 37066TIP3 H276304 9.416 5.159 0.470 1.6624 2.1012 0.1764 37067TIP3 OH276305 6.626 0.218 5.170 0.7349 0.1606 0.3935 37067TIP3 H176306 6.651 0.176 5.252 0.8463 0.0523 0.3051 37067TIP3 H276307 6.533 0.199 5.161 0.8376 -0.2788 0.2339 37068TIP3 OH276308 1.039 10.988 14.185 0.0435 0.2079 0.6808 37068TIP3 H176309 1.048 10.999 0.046 -0.3482 4.1130 0.4034 37068TIP3 H276310 0.960 11.036 14.162 0.7138 0.2770 -1.7710 37069TIP3 OH276311 4.167 6.220 11.692 0.5664 0.0618 0.2253 37069TIP3 H176312 4.217 6.301 11.697 1.1147 -0.2577 -0.0591 37069TIP3 H276313 4.080 6.244 11.725 0.9690 0.5623 0.9533 37070TIP3 OH276314 2.027 0.812 5.084 0.2369 -0.9026 0.1819 37070TIP3 H176315 2.096 0.758 5.046 0.2923 -1.2535 0.7692 37070TIP3 H276316 2.052 0.821 5.176 -0.0157 -0.2572 0.1912 37071TIP3 OH276317 9.051 0.593 13.492 -0.2723 -0.4291 -0.0394 37071TIP3 H176318 9.123 0.635 13.446 0.7984 -0.6526 1.3739 37071TIP3 H276319 9.036 0.647 13.569 0.9063 -2.3375 1.6366 37072TIP3 OH276320 5.728 7.443 13.142 -0.2900 1.0136 0.6093 37072TIP3 H176321 5.775 7.385 13.202 -1.3266 1.6605 2.0856 37072TIP3 H276322 5.688 7.509 13.198 -0.4404 2.2601 -0.8993 37073TIP3 OH276323 12.098 9.623 9.993 -0.0597 -0.6629 1.0589 37073TIP3 H176324 12.070 9.694 9.935 1.0172 -1.8719 -1.0628 37073TIP3 H276325 12.180 9.655 10.032 0.8519 -1.0173 -0.5096 37074TIP3 OH276326 0.390 3.709 5.006 -0.1699 -0.3953 0.2804 37074TIP3 H176327 0.369 3.775 5.073 -1.5349 -1.3065 0.7858 37074TIP3 H276328 0.466 3.663 5.042 -0.1833 -0.1260 0.6671 37075TIP3 OH276329 4.643 11.432 0.959 -0.0739 -0.8539 0.4580 37075TIP3 H176330 4.660 11.442 0.866 1.0375 1.5620 0.8366 37075TIP3 H276331 4.566 11.487 0.975 -0.2051 -1.1821 0.9733 37076TIP3 OH276332 10.895 0.302 2.209 0.3333 -0.1858 -0.0140 37076TIP3 H176333 10.837 0.371 2.174 0.7829 -0.5631 -1.6069 37076TIP3 H276334 10.932 0.340 2.289 -0.1141 1.0779 -0.3709 37077TIP3 OH276335 11.256 5.070 9.414 0.2063 0.0042 -0.0240 37077TIP3 H176336 11.179 5.100 9.462 -0.9394 0.8627 -2.2628 37077TIP3 H276337 11.318 5.044 9.483 -2.4516 -1.8673 1.8835 37078TIP3 OH276338 1.659 4.513 0.264 -0.1689 -0.2136 -0.3066 37078TIP3 H176339 1.576 4.562 0.259 0.1114 0.5060 1.2227 37078TIP3 H276340 1.709 4.543 0.188 -0.6875 0.5923 -0.3511 37079TIP3 OH276341 12.259 0.934 13.689 -0.1396 0.7597 0.4214 37079TIP3 H176342 0.079 0.885 13.703 -0.5344 0.0064 0.1527 37079TIP3 H276343 0.019 1.024 13.715 0.3550 0.2759 1.8087 37080TIP3 OH276344 5.272 9.000 10.743 0.1908 0.2471 0.5140 37080TIP3 H176345 5.260 8.941 10.669 -1.3926 1.0115 0.1354 37080TIP3 H276346 5.327 8.950 10.804 -0.1694 -1.1786 -0.2734 37081TIP3 OH276347 9.206 6.762 11.000 -0.6628 0.1510 0.0192 37081TIP3 H176348 9.191 6.842 10.951 -1.2748 -0.5918 -1.0317 37081TIP3 H276349 9.271 6.787 11.067 -0.5470 1.4059 -0.5349 37082TIP3 OH276350 9.963 6.365 2.179 -0.1254 0.2905 0.2109 37082TIP3 H176351 9.953 6.271 2.165 0.4413 0.2380 0.1155 37082TIP3 H276352 10.056 6.381 2.164 0.2517 0.4763 2.4901 37083TIP3 OH276353 10.624 9.315 12.544 -0.4120 0.0032 0.4151 37083TIP3 H176354 10.701 9.339 12.594 -0.3077 -0.6729 0.5946 37083TIP3 H276355 10.657 9.261 12.472 -0.4211 1.8803 -1.0933 37084TIP3 OH276356 1.204 6.350 11.105 0.1193 -0.3799 0.1242 37084TIP3 H176357 1.165 6.427 11.064 -1.6250 0.5195 3.1456 37084TIP3 H276358 1.158 6.276 11.064 -1.5909 0.4663 0.4167 37085TIP3 OH276359 2.779 5.342 0.776 0.2637 -0.9507 0.1359 37085TIP3 H176360 2.711 5.336 0.709 1.1835 0.9937 -1.0732 37085TIP3 H276361 2.856 5.303 0.735 0.7704 0.0374 0.1272 37086TIP3 OH276362 8.277 5.138 13.302 -0.1538 -0.2136 -0.0359 37086TIP3 H176363 8.306 5.226 13.279 0.4006 -0.0206 1.3185 37086TIP3 H276364 8.354 5.083 13.286 -0.2696 -0.3411 -0.1626 37087TIP3 OH276365 10.176 5.474 3.497 0.1461 0.1500 0.4028 37087TIP3 H176366 10.190 5.412 3.425 -0.8367 -0.6713 0.8935 37087TIP3 H276367 10.097 5.522 3.472 0.3840 0.5787 0.4643 37088TIP3 OH276368 6.243 10.508 9.467 0.4813 0.7212 0.0288 37088TIP3 H176369 6.217 10.416 9.461 5.6127 -0.9325 -2.0037 37088TIP3 H276370 6.245 10.538 9.376 -0.1083 2.5788 0.5900 37089TIP3 OH276371 1.665 9.340 10.639 -0.0248 0.3333 -0.0295 37089TIP3 H176372 1.730 9.271 10.646 -0.5391 -0.0828 0.7605 37089TIP3 H276373 1.716 9.421 10.647 0.4284 0.0215 0.2831 37090TIP3 OH276374 0.769 8.638 5.850 0.6822 0.0692 0.3292 37090TIP3 H176375 0.794 8.681 5.768 0.3497 -1.5020 -0.6400 37090TIP3 H276376 0.786 8.545 5.835 -1.9495 -0.6150 1.0181 37091TIP3 OH276377 1.270 3.358 1.428 -0.5839 0.0515 -0.0449 37091TIP3 H176378 1.188 3.408 1.430 -1.2136 -0.9532 -0.3720 37091TIP3 H276379 1.308 3.378 1.342 -0.5315 0.4312 0.0628 37092TIP3 OH276380 10.824 9.496 10.233 0.3116 0.1923 0.1210 37092TIP3 H176381 10.792 9.532 10.316 -1.1274 1.5050 -0.9535 37092TIP3 H276382 10.835 9.572 10.177 2.3848 -0.5478 -0.5844 37093TIP3 OH276383 4.233 7.651 0.179 -0.2961 0.5023 0.5347 37093TIP3 H176384 4.297 7.717 0.152 0.9064 -1.0498 -0.5956 37093TIP3 H276385 4.282 7.592 0.237 -0.2084 -1.5076 -1.4436 37094TIP3 OH276386 11.127 0.609 13.880 0.5131 -0.1599 0.1114 37094TIP3 H176387 11.076 0.588 13.958 -0.0330 -0.4897 -0.3260 37094TIP3 H276388 11.179 0.530 13.863 0.8351 0.0119 0.2994 37095TIP3 OH276389 7.479 3.053 10.093 -0.1772 0.1433 0.1936 37095TIP3 H176390 7.520 3.066 10.008 0.0863 0.2786 0.3412 37095TIP3 H276391 7.431 2.970 10.084 -0.1418 0.1531 -0.0820 37096TIP3 OH276392 8.594 4.176 10.986 -0.6082 -0.0037 -0.3681 37096TIP3 H176393 8.555 4.149 10.903 0.5066 -1.0299 -0.5889 37096TIP3 H276394 8.547 4.125 11.052 -0.6873 -0.0804 -0.4844 37097TIP3 OH276395 7.794 11.590 9.694 0.5112 -0.1506 -0.0053 37097TIP3 H176396 7.819 11.649 9.624 1.6463 -1.7230 -0.9703 37097TIP3 H276397 7.703 11.568 9.676 0.7103 -0.3105 -0.8213 37098TIP3 OH276398 4.175 2.709 12.254 0.6627 0.5237 0.4095 37098TIP3 H176399 4.192 2.618 12.279 -0.5390 0.7267 2.1617 37098TIP3 H276400 4.098 2.703 12.196 0.0141 0.4650 1.2523 37099TIP3 OH276401 11.246 10.054 10.843 -0.2987 -0.6653 0.6775 37099TIP3 H176402 11.152 10.064 10.860 -0.7878 -0.8553 -1.5540 37099TIP3 H276403 11.280 10.143 10.843 -0.6055 -0.5463 0.9125 37100TIP3 OH276404 10.481 9.814 1.345 -0.5029 0.0186 0.4014 37100TIP3 H176405 10.441 9.752 1.406 -0.9290 0.3458 0.4593 37100TIP3 H276406 10.557 9.848 1.393 0.4281 -1.3122 -0.0684 37101TIP3 OH276407 4.501 8.574 13.366 -0.1880 -0.1357 -0.0416 37101TIP3 H176408 4.566 8.635 13.400 -0.7251 1.1312 -1.2105 37101TIP3 H276409 4.508 8.581 13.271 -1.9738 0.0264 -0.2036 37102TIP3 OH276410 6.849 6.575 0.182 -0.3318 0.8764 0.1338 37102TIP3 H176411 6.892 6.543 0.103 -2.1094 1.5903 -1.1829 37102TIP3 H276412 6.907 6.644 0.215 2.1801 -1.7063 1.5030 37103TIP3 OH276413 3.638 6.092 1.945 0.5126 -0.1680 0.0325 37103TIP3 H176414 3.681 6.024 1.892 0.6471 -2.1365 2.4755 37103TIP3 H276415 3.699 6.108 2.017 -0.6500 0.7023 0.8481 37104TIP3 OH276416 9.336 5.207 11.044 0.4048 0.0197 -0.7686 37104TIP3 H176417 9.393 5.132 11.026 -0.0128 -0.5717 0.3270 37104TIP3 H276418 9.252 5.183 11.005 -0.0018 -0.5095 0.4029 37105TIP3 OH276419 2.462 4.316 1.112 0.0820 -0.0674 0.2751 37105TIP3 H176420 2.542 4.360 1.083 -0.2201 -1.1355 -2.5657 37105TIP3 H276421 2.467 4.229 1.073 -2.7566 0.0591 -0.6626 37106TIP3 OH276422 0.866 7.194 13.804 -0.4257 -0.4169 0.5689 37106TIP3 H176423 0.873 7.174 13.897 -2.7951 2.1435 1.4260 37106TIP3 H276424 0.785 7.152 13.776 0.3053 -1.2300 -0.3999 37107TIP3 OH276425 9.372 10.932 12.812 0.0164 0.5619 -0.2006 37107TIP3 H176426 9.283 10.904 12.833 0.9660 -2.1621 0.6288 37107TIP3 H276427 9.390 11.001 12.875 -1.4714 1.1360 -0.3574 37108TIP3 OH276428 7.373 9.301 11.172 0.1706 -0.2613 -0.1249 37108TIP3 H176429 7.369 9.363 11.100 1.0563 0.8519 0.7455 37108TIP3 H276430 7.324 9.224 11.141 0.9621 -0.0262 -2.0903 37109TIP3 OH276431 9.743 5.505 12.287 0.2115 -0.4999 0.0847 37109TIP3 H176432 9.770 5.437 12.226 -0.2795 0.3823 -1.1638 37109TIP3 H276433 9.667 5.546 12.245 -2.6477 -2.2999 3.0023 37110TIP3 OH276434 1.817 1.322 14.098 0.1230 -0.3341 0.5337 37110TIP3 H176435 1.746 1.282 14.047 1.1956 -0.6840 -0.7541 37110TIP3 H276436 1.844 1.397 14.045 1.5726 -0.9743 0.3156 37111TIP3 OH276437 1.624 6.427 14.001 -0.1198 0.7712 0.2242 37111TIP3 H176438 1.545 6.439 13.949 -1.5057 -3.6116 0.9774 37111TIP3 H276439 1.675 6.362 13.953 1.9655 1.7600 0.9682 37112TIP3 OH276440 9.233 11.109 13.298 -0.0061 0.4020 0.7215 37112TIP3 H176441 9.159 11.165 13.318 -0.2834 0.1897 0.3090 37112TIP3 H276442 9.303 11.140 13.355 -0.1794 1.1091 0.5575 37113TIP3 OH276443 5.273 10.391 12.761 -0.7335 0.1990 -0.5384 37113TIP3 H176444 5.193 10.364 12.717 -0.1835 -0.3354 -1.2510 37113TIP3 H276445 5.337 10.324 12.736 0.2630 1.3067 -1.0477 37114TIP3 OH276446 8.466 8.783 10.336 -0.6113 -0.2882 -0.0589 37114TIP3 H176447 8.478 8.875 10.360 0.0038 -0.2260 -0.5855 37114TIP3 H276448 8.382 8.759 10.376 0.8209 -0.5120 3.1776 37115TIP3 OH276449 3.222 2.919 9.929 0.1616 -0.0222 -0.2233 37115TIP3 H176450 3.283 2.861 9.883 0.7288 1.5499 -1.5528 37115TIP3 H276451 3.141 2.869 9.935 1.2610 -1.8139 0.7609 37116TIP3 OH276452 7.804 6.442 12.288 -0.1062 -0.2084 -0.2442 37116TIP3 H176453 7.823 6.381 12.359 1.2050 1.6035 1.0411 37116TIP3 H276454 7.865 6.417 12.218 1.1753 0.2688 0.6752 37117TIP3 OH276455 4.096 0.288 0.838 -0.4435 0.3945 -0.0255 37117TIP3 H176456 4.147 0.220 0.792 -1.2136 0.6814 -1.3621 37117TIP3 H276457 4.129 0.285 0.927 1.2872 -0.0483 -0.6244 37118TIP3 OH276458 3.312 1.789 10.685 -0.7197 -0.1858 0.1854 37118TIP3 H176459 3.294 1.844 10.761 0.4131 -0.0346 0.3606 37118TIP3 H276460 3.382 1.834 10.639 -0.2305 -1.1383 -0.0319 37119TIP3 OH276461 7.523 9.705 1.998 0.8029 0.3585 0.6190 37119TIP3 H176462 7.578 9.783 2.003 0.1202 1.0130 -1.1855 37119TIP3 H276463 7.540 9.668 1.911 1.7868 -2.0834 1.7455 37120TIP3 OH276464 9.086 0.515 4.260 0.5796 0.1714 -0.2768 37120TIP3 H176465 9.166 0.547 4.218 0.6722 0.8572 0.3923 37120TIP3 H276466 9.113 0.435 4.305 1.7502 2.0333 2.6431 37121TIP3 OH276467 0.901 10.525 13.751 -0.2324 0.2255 0.0178 37121TIP3 H176468 0.912 10.436 13.784 -1.4212 0.1887 0.3705 37121TIP3 H276469 0.948 10.526 13.668 -1.3697 -1.1546 -0.6786 37122TIP3 OH276470 3.829 1.895 2.410 -0.3474 0.8276 0.3424 37122TIP3 H176471 3.893 1.882 2.341 -0.0959 0.8400 0.5703 37122TIP3 H276472 3.867 1.852 2.487 -0.4492 1.1315 0.5684 37123TIP3 OH276473 6.489 4.452 4.594 0.2524 0.0819 0.0599 37123TIP3 H176474 6.418 4.473 4.533 1.0775 -0.4437 -1.1001 37123TIP3 H276475 6.490 4.357 4.599 0.6537 0.0965 0.3445 37124TIP3 OH276476 10.216 7.422 1.119 0.9839 -0.0920 -0.5122 37124TIP3 H176477 10.271 7.486 1.072 0.3034 1.6077 0.8822 37124TIP3 H276478 10.272 7.389 1.189 1.3630 -1.1330 -1.2846 37125TIP3 OH276479 8.658 9.572 1.468 0.8571 -0.4880 0.0668 37125TIP3 H176480 8.754 9.573 1.476 0.7377 -0.2226 1.9293 37125TIP3 H276481 8.637 9.658 1.431 1.3818 -0.9726 -1.4235 37126TIP3 OH276482 7.544 1.609 3.639 0.0955 -0.2953 -0.2259 37126TIP3 H176483 7.493 1.594 3.560 1.1247 -0.9975 -0.7776 37126TIP3 H276484 7.608 1.676 3.615 -0.9176 1.0108 0.6316 37127TIP3 OH276485 11.690 10.038 14.168 -0.3797 -0.0098 -0.3747 37127TIP3 H176486 11.751 10.110 14.154 -1.1128 0.4138 -1.5722 37127TIP3 H276487 11.740 9.972 14.215 0.6358 0.8213 -0.2635 37128TIP3 OH276488 11.596 9.404 12.526 0.9610 0.5480 -0.2114 37128TIP3 H176489 11.524 9.393 12.463 0.7370 0.6365 0.0295 37128TIP3 H276490 11.609 9.499 12.530 -0.4262 0.7092 1.4497 37129TIP3 OH276491 7.594 8.819 11.935 -0.2971 -0.3223 -0.0680 37129TIP3 H176492 7.567 8.753 12.000 0.2413 -0.5948 -0.1114 37129TIP3 H276493 7.628 8.891 11.988 -1.1330 0.0359 -0.0131 37130TIP3 OH276494 0.190 6.729 5.832 0.1059 -0.2752 -0.4546 37130TIP3 H176495 0.244 6.787 5.885 -0.3748 -0.3067 0.0714 37130TIP3 H276496 0.120 6.785 5.799 -0.6913 -0.6728 0.5304 37131TIP3 OH276497 5.942 0.092 0.183 -0.4113 -0.2036 0.3618 37131TIP3 H176498 5.861 0.118 0.226 -0.4571 1.4476 -0.6201 37131TIP3 H276499 5.916 0.070 0.093 0.3173 1.5764 -0.3522 37132TIP3 OH276500 10.519 3.104 3.157 -0.0714 0.0679 0.3397 37132TIP3 H176501 10.515 3.094 3.252 1.7536 0.4104 0.4861 37132TIP3 H276502 10.513 3.198 3.142 0.5290 0.0869 0.1880 37133TIP3 OH276503 1.702 8.874 13.380 0.3370 -0.5427 0.0811 37133TIP3 H176504 1.623 8.916 13.347 -1.4122 -4.1775 -0.8051 37133TIP3 H276505 1.677 8.836 13.464 1.7350 -0.1502 0.7111 37134TIP3 OH276506 11.282 9.747 2.173 0.4750 0.6172 -0.2252 37134TIP3 H176507 11.371 9.764 2.204 0.5554 0.2269 -0.2425 37134TIP3 H276508 11.236 9.713 2.250 0.4205 0.5369 -0.2936 37135TIP3 OH276509 10.868 0.045 12.469 0.4418 0.1302 0.8897 37135TIP3 H176510 10.837 0.102 12.399 2.0817 -0.0378 -0.0348 37135TIP3 H276511 10.915 0.103 12.529 0.2476 0.0654 1.1061 37136TIP3 OH276512 3.382 8.020 0.794 -0.5958 -0.5182 0.8251 37136TIP3 H176513 3.413 7.946 0.847 0.5408 -3.0131 -2.8967 37136TIP3 H276514 3.453 8.084 0.798 0.0302 -1.2297 1.2972 37137TIP3 OH276515 2.300 9.922 12.926 0.0207 -0.0928 -0.0845 37137TIP3 H176516 2.284 10.002 12.875 -1.2028 0.3905 0.9945 37137TIP3 H276517 2.233 9.924 12.994 1.4790 -0.8197 1.4227 37138TIP3 OH276518 7.728 0.610 3.162 0.2564 -0.2869 0.1590 37138TIP3 H176519 7.737 0.567 3.077 -2.0899 -0.4189 -0.0699 37138TIP3 H276520 7.643 0.581 3.195 -0.8618 3.0498 0.5961 37139TIP3 OH276521 0.353 0.380 13.626 0.1728 -0.6009 -0.5355 37139TIP3 H176522 0.382 0.471 13.613 1.9113 -1.1083 -0.4848 37139TIP3 H276523 0.294 0.363 13.552 -0.6652 0.7564 -0.1974 37140TIP3 OH276524 2.772 9.262 1.896 0.5265 0.4642 0.0468 37140TIP3 H176525 2.681 9.242 1.921 0.4349 -0.2111 -0.7961 37140TIP3 H276526 2.764 9.311 1.815 0.8506 2.1111 0.9657 37141TIP3 OH276527 0.798 2.844 12.521 0.2664 -0.0442 0.4348 37141TIP3 H176528 0.885 2.806 12.510 -0.3960 -1.2829 -0.8612 37141TIP3 H276529 0.809 2.936 12.496 1.1749 -0.2205 0.1419 37142TIP3 OH276530 8.543 7.868 13.070 0.4055 0.1179 0.3215 37142TIP3 H176531 8.575 7.779 13.085 -0.6887 -0.4553 -0.6171 37142TIP3 H276532 8.464 7.874 13.123 -0.4410 -0.0535 -0.8907 37143TIP3 OH276533 8.630 7.456 1.876 -0.1658 0.1604 -0.4408 37143TIP3 H176534 8.624 7.543 1.915 -0.4934 -0.1838 0.3010 37143TIP3 H276535 8.679 7.469 1.795 -2.2748 1.4181 -1.5866 37144TIP3 OH276536 11.281 11.121 2.987 0.2535 -0.7888 0.1312 37144TIP3 H176537 11.217 11.193 2.982 2.0698 1.1328 2.1872 37144TIP3 H276538 11.229 11.045 3.013 -1.6735 -0.1908 -1.6629 37145TIP3 OH276539 3.138 11.358 0.858 -0.5365 -0.0938 -0.4491 37145TIP3 H176540 3.143 11.453 0.856 0.2638 -0.1283 -0.3634 37145TIP3 H276541 3.115 11.336 0.948 3.5104 -0.1123 0.7990 37146TIP3 OH276542 6.272 9.431 9.851 -0.4159 0.3540 0.3831 37146TIP3 H176543 6.182 9.405 9.829 -0.6153 1.3643 -0.0689 37146TIP3 H276544 6.325 9.397 9.778 -0.5635 0.5213 0.1952 37147TIP3 OH276545 0.192 1.228 12.047 0.2483 -0.1045 -0.1571 37147TIP3 H176546 0.197 1.197 12.137 2.4047 0.8871 0.1363 37147TIP3 H276547 0.169 1.321 12.055 -1.0614 -0.3647 -0.7344 37148TIP3 OH276548 3.657 4.484 0.299 -0.1324 -0.5027 -0.0604 37148TIP3 H176549 3.687 4.565 0.258 -0.4758 -0.0276 0.5978 37148TIP3 H276550 3.595 4.513 0.366 0.3541 -1.2508 0.7445 37149TIP3 OH276551 4.434 2.853 13.167 -0.6002 -0.0651 0.3749 37149TIP3 H176552 4.383 2.822 13.092 -2.2958 1.5213 0.7810 37149TIP3 H276553 4.521 2.816 13.154 -1.0573 -0.5039 -1.9306 37150TIP3 OH276554 0.517 7.075 4.275 0.6033 0.0933 -0.1862 37150TIP3 H176555 0.493 7.031 4.356 1.1165 -2.3540 -1.2540 37150TIP3 H276556 0.439 7.124 4.250 -0.0094 -0.1872 1.1001 37151TIP3 OH276557 9.616 1.758 4.709 0.0569 0.5088 -0.0558 37151TIP3 H176558 9.547 1.736 4.771 -2.0488 0.6604 -2.2065 37151TIP3 H276559 9.687 1.697 4.730 -0.5022 0.5906 2.4639 37152TIP3 OH276560 3.504 2.874 12.509 0.0974 -0.0433 0.4312 37152TIP3 H176561 3.409 2.885 12.516 0.1282 3.2418 -1.7562 37152TIP3 H276562 3.538 2.915 12.589 -0.3245 0.7856 0.2034 37153TIP3 OH276563 4.138 9.507 8.485 -0.9167 0.1360 -0.7792 37153TIP3 H176564 4.175 9.504 8.573 -0.0984 -1.4363 -1.1353 37153TIP3 H276565 4.053 9.465 8.493 -2.4668 3.1297 -0.1001 37154TIP3 OH276566 0.566 4.655 3.739 0.2487 0.8738 -0.1591 37154TIP3 H176567 0.645 4.611 3.707 -0.8270 -1.4444 0.2416 37154TIP3 H276568 0.533 4.599 3.809 -1.5360 2.0149 -0.0155 37155TIP3 OH276569 6.469 7.370 5.233 0.2915 0.7848 -0.8129 37155TIP3 H176570 6.551 7.415 5.214 0.5274 1.5391 1.5748 37155TIP3 H276571 6.404 7.416 5.180 0.7481 3.1846 0.5321 37156TIP3 OH276572 5.683 10.980 0.376 -0.0877 0.3669 -0.6815 37156TIP3 H176573 5.657 11.052 0.434 -0.5822 -0.7652 0.5597 37156TIP3 H276574 5.771 11.004 0.346 -0.1303 1.3497 -0.0562 37157TIP3 OH276575 0.684 4.636 13.364 0.2342 0.0504 0.4236 37157TIP3 H176576 0.666 4.687 13.443 -1.0146 1.2507 -0.5751 37157TIP3 H276577 0.638 4.553 13.378 0.0933 0.2202 0.9951 37158TIP3 OH276578 5.565 11.980 9.641 0.2184 -0.6593 -0.2684 37158TIP3 H176579 5.634 12.025 9.593 1.0879 -0.6816 0.8968 37158TIP3 H276580 5.497 12.046 9.654 1.0088 0.0349 0.4824 37159TIP3 OH276581 8.682 11.968 10.205 0.3046 -0.0531 -0.4516 37159TIP3 H176582 8.752 12.024 10.172 0.4107 -1.0231 -1.9557 37159TIP3 H276583 8.727 11.896 10.247 0.1725 1.2577 2.1315 37160TIP3 OH276584 8.323 1.660 8.777 -0.0795 0.2355 0.2135 37160TIP3 H176585 8.383 1.590 8.802 -0.1641 0.1332 0.1299 37160TIP3 H276586 8.283 1.630 8.695 -0.9400 -0.1334 0.7494 37161TIP3 OH276587 9.305 9.692 4.071 -0.1405 -0.4387 0.5003 37161TIP3 H176588 9.248 9.766 4.052 0.5952 0.0280 0.0532 37161TIP3 H276589 9.382 9.706 4.016 -0.0013 -1.5546 0.3753 37162TIP3 OH276590 5.046 10.008 4.298 0.4645 -0.1466 -0.0500 37162TIP3 H176591 5.038 10.063 4.375 -1.5040 -1.4278 0.7370 37162TIP3 H276592 5.137 9.978 4.299 0.5181 -0.0212 1.7092 37163TIP3 OH276593 4.684 4.220 4.247 0.1279 -0.1195 -0.4394 37163TIP3 H176594 4.736 4.164 4.306 -0.5413 -0.2984 -0.0143 37163TIP3 H276595 4.704 4.309 4.276 -0.3145 -0.2110 0.1680 37164TIP3 OH276596 10.702 4.375 9.828 0.1688 0.2699 0.0825 37164TIP3 H176597 10.621 4.408 9.788 0.6732 -0.2083 -1.4037 37164TIP3 H276598 10.676 4.293 9.870 0.1903 -0.9098 -2.0468 37165TIP3 OH276599 10.687 5.388 13.998 -0.0008 -0.0704 0.1484 37165TIP3 H176600 10.624 5.373 14.068 -2.1491 0.3482 -1.5910 37165TIP3 H276601 10.656 5.467 13.954 2.2482 0.6650 -0.2990 37166TIP3 OH276602 8.959 7.293 1.364 0.0891 -0.2687 -0.2813 37166TIP3 H176603 9.011 7.373 1.376 -0.3719 -0.1456 1.0042 37166TIP3 H276604 9.016 7.235 1.314 1.0454 0.2687 0.1566 37167TIP3 OH276605 0.960 3.567 3.564 -0.4279 -0.1759 0.5129 37167TIP3 H176606 0.951 3.477 3.592 1.0499 -0.6751 -0.4669 37167TIP3 H276607 1.028 3.604 3.620 1.9676 -0.9516 -1.6563 37168TIP3 OH276608 11.314 10.966 0.571 0.4329 -0.2915 0.2603 37168TIP3 H176609 11.258 10.986 0.646 1.4528 2.1784 0.4443 37168TIP3 H276610 11.315 11.046 0.519 1.6886 -1.1528 -1.1160 37169TIP3 OH276611 12.098 5.956 11.298 -0.1685 -0.4728 0.4855 37169TIP3 H176612 12.175 5.916 11.257 -0.1582 0.7024 -0.7133 37169TIP3 H276613 12.025 5.932 11.242 -0.1910 0.9798 -0.1590 37170TIP3 OH276614 9.170 4.412 13.582 0.5763 -0.1558 -0.3714 37170TIP3 H176615 9.219 4.422 13.500 -0.5104 0.2082 -1.0089 37170TIP3 H276616 9.137 4.322 13.578 0.4271 -0.1001 -0.3957 37171TIP3 OH276617 0.120 9.229 4.290 -0.0670 -0.1589 0.3897 37171TIP3 H176618 0.117 9.177 4.209 1.4979 0.3161 -0.0091 37171TIP3 H276619 0.115 9.320 4.260 -1.1208 -0.0130 0.9635 37172TIP3 OH276620 6.955 1.124 13.432 -0.4396 -0.7858 0.2328 37172TIP3 H176621 6.971 1.212 13.399 -0.5147 0.2414 2.7002 37172TIP3 H276622 6.862 1.108 13.414 -0.5653 -0.1197 0.2826 37173TIP3 OH276623 5.571 9.355 3.010 0.1340 -0.3643 0.1109 37173TIP3 H176624 5.524 9.274 3.035 1.6120 -1.0730 0.6916 37173TIP3 H276625 5.544 9.419 3.076 -1.3590 -0.2247 -0.5786 37174TIP3 OH276626 8.800 10.012 13.039 -0.1297 0.1339 -0.3008 37174TIP3 H176627 8.852 10.055 13.107 0.6604 0.6787 -1.2349 37174TIP3 H276628 8.715 10.057 13.043 0.1310 0.6132 -0.1205 37175TIP3 OH276629 2.415 11.081 11.859 -0.5258 0.2070 0.0254 37175TIP3 H176630 2.444 11.060 11.770 0.7889 0.6308 0.3348 37175TIP3 H276631 2.482 11.043 11.916 -0.6325 1.0850 0.7712 37176TIP3 OH276632 8.718 6.445 13.539 -0.0369 -0.0436 0.0805 37176TIP3 H176633 8.759 6.436 13.453 0.1242 -0.4925 0.2004 37176TIP3 H276634 8.766 6.518 13.580 0.9379 -0.8245 0.3763 37177TIP3 OH276635 3.039 8.569 2.712 -0.7987 -0.3705 0.3477 37177TIP3 H176636 3.049 8.644 2.653 -2.0706 -0.1679 0.3614 37177TIP3 H276637 3.018 8.496 2.654 0.3850 -0.7236 0.3402 37178TIP3 OH276638 9.517 2.448 10.551 -0.1675 0.0085 -0.2935 37178TIP3 H176639 9.605 2.425 10.521 -0.3383 -1.2043 0.0636 37178TIP3 H276640 9.458 2.402 10.491 -0.6125 1.9063 -1.3829 37179TIP3 OH276641 0.739 9.181 10.364 -0.0650 0.1752 -0.3406 37179TIP3 H176642 0.725 9.250 10.429 1.3367 1.7183 -1.6069 37179TIP3 H276643 0.825 9.145 10.386 0.3354 0.5819 -1.2150 37180TIP3 OH276644 7.363 11.347 1.527 -0.4612 -0.1544 0.0136 37180TIP3 H176645 7.345 11.339 1.434 -1.3720 0.9008 0.0752 37180TIP3 H276646 7.386 11.259 1.555 -2.2095 -0.9025 -0.8042 37181TIP3 OH276647 10.334 10.051 1.405 0.2447 0.2267 0.1128 37181TIP3 H176648 10.335 10.021 1.495 1.0147 1.3584 0.4925 37181TIP3 H276649 10.386 9.987 1.357 2.6166 1.3425 1.0633 37182TIP3 OH276650 8.424 11.132 10.573 -0.2526 -0.4020 0.0742 37182TIP3 H176651 8.485 11.161 10.505 -0.4853 1.4904 0.6158 37182TIP3 H276652 8.359 11.079 10.526 1.1201 -1.4670 -0.6935 37183TIP3 OH276653 3.209 1.484 11.325 -0.2722 -0.0902 0.4719 37183TIP3 H176654 3.197 1.399 11.282 -0.5953 -0.5205 1.3863 37183TIP3 H276655 3.302 1.505 11.313 0.3022 -1.5500 1.9409 37184TIP3 OH276656 0.184 8.433 9.262 -0.1168 0.0681 -0.1878 37184TIP3 H176657 0.221 8.477 9.186 -0.1983 -1.2179 -1.0092 37184TIP3 H276658 0.093 8.413 9.238 -0.3334 0.1887 0.4861 37185TIP3 OH276659 5.260 8.843 0.701 -0.0028 -0.2602 0.2439 37185TIP3 H176660 5.246 8.936 0.682 1.5332 -0.1462 -0.4967 37185TIP3 H276661 5.173 8.804 0.695 -0.2163 0.4246 -3.5343 37186TIP3 OH276662 0.181 3.436 0.428 0.1512 -0.1023 0.5884 37186TIP3 H176663 0.108 3.376 0.440 0.5042 -0.4638 0.9748 37186TIP3 H276664 0.243 3.387 0.373 -0.4755 0.7057 -0.9040 37187TIP3 OH276665 3.518 8.613 0.049 0.3038 -0.3851 0.0862 37187TIP3 H176666 3.522 8.640 0.141 0.6930 1.3928 -0.4118 37187TIP3 H276667 3.428 8.582 0.037 -0.8399 2.4577 0.3342 37188TIP3 OH276668 10.314 11.623 2.590 0.2966 -0.3577 -0.4182 37188TIP3 H176669 10.330 11.564 2.516 0.9019 -1.1632 0.3229 37188TIP3 H276670 10.400 11.660 2.610 0.0607 0.1836 -0.3728 37189TIP3 OH276671 8.749 7.561 2.515 -0.2235 -0.0287 0.3447 37189TIP3 H176672 8.831 7.511 2.510 -0.6590 -0.8090 0.7537 37189TIP3 H276673 8.687 7.501 2.556 -1.2742 0.2084 -0.8426 37190TIP3 OH276674 9.118 2.179 12.975 -0.9234 0.4456 0.2772 37190TIP3 H176675 9.170 2.259 12.981 -1.2934 0.6121 1.6182 37190TIP3 H276676 9.151 2.124 13.046 -2.2504 0.3810 0.8844 37191TIP3 OH276677 6.878 10.708 2.476 -0.2320 -0.1486 0.4027 37191TIP3 H176678 6.911 10.645 2.540 -0.3195 -0.0857 0.5111 37191TIP3 H276679 6.783 10.701 2.482 -0.2554 0.5641 0.9927 37192TIP3 OH276680 9.146 9.942 2.739 0.1270 -0.2729 0.2796 37192TIP3 H176681 9.104 9.875 2.794 1.2282 -1.8394 -0.7163 37192TIP3 H276682 9.221 9.971 2.790 -0.7555 0.7963 1.0302 37193TIP3 OH276683 1.769 4.727 1.860 0.9469 0.3627 -0.0039 37193TIP3 H176684 1.813 4.807 1.891 2.3694 -0.0139 -0.9520 37193TIP3 H276685 1.840 4.674 1.823 -0.2539 -0.5230 -1.0898 37194TIP3 OH276686 11.782 2.303 13.697 0.2637 -0.6168 -0.1584 37194TIP3 H176687 11.851 2.273 13.637 -1.0296 -3.0842 -0.5401 37194TIP3 H276688 11.780 2.237 13.766 -1.0629 -0.0508 0.3663 37195TIP3 OH276689 10.705 4.997 1.466 0.0743 -0.1812 0.3926 37195TIP3 H176690 10.677 5.085 1.440 -0.7835 -0.7445 -0.6707 37195TIP3 H276691 10.787 4.983 1.418 0.3320 0.1016 0.7352 37196TIP3 OH276692 4.254 9.471 4.088 0.4663 -0.8824 0.8419 37196TIP3 H176693 4.231 9.478 4.181 -0.6830 -0.3210 0.5376 37196TIP3 H276694 4.215 9.387 4.060 -0.4232 -0.3890 0.5540 37197TIP3 OH276695 8.026 4.279 10.413 0.3904 -0.4468 0.0986 37197TIP3 H176696 8.016 4.185 10.401 -1.0544 -0.1474 -1.2743 37197TIP3 H276697 7.998 4.295 10.504 0.6186 -1.3218 0.3256 37198TIP3 OH276698 2.368 1.110 10.779 -0.1182 -0.5477 0.2962 37198TIP3 H176699 2.314 1.123 10.857 0.2967 1.8323 0.2620 37198TIP3 H276700 2.330 1.169 10.713 1.2684 -0.3663 -0.3772 37199TIP3 OH276701 6.962 2.904 13.202 -0.4222 -0.2648 0.1895 37199TIP3 H176702 6.994 2.814 13.202 -0.0978 -0.1561 0.9557 37199TIP3 H276703 7.039 2.957 13.221 -0.8199 0.0953 0.8181 37200TIP3 OH276704 4.812 0.466 2.278 0.1967 -0.2079 0.3809 37200TIP3 H176705 4.863 0.390 2.250 -1.5123 -1.6760 1.1306 37200TIP3 H276706 4.746 0.431 2.337 -1.9468 1.5646 -0.8222 37201TIP3 OH276707 3.502 8.194 3.057 -0.1531 -0.4489 0.0080 37201TIP3 H176708 3.526 8.234 2.973 2.3024 -0.0014 0.8082 37201TIP3 H276709 3.552 8.113 3.060 1.3233 0.4443 1.7471 37202TIP3 OH276710 7.146 3.857 11.640 -0.0067 -0.2027 -0.7395 37202TIP3 H176711 7.163 3.808 11.720 1.1720 -0.9647 -1.4181 37202TIP3 H276712 7.126 3.791 11.575 1.2333 0.2051 -1.5815 37203TIP3 OH276713 10.138 6.093 13.717 0.0057 0.1538 0.4718 37203TIP3 H176714 10.151 6.177 13.761 1.0029 0.2344 0.0282 37203TIP3 H276715 10.119 6.032 13.789 0.2838 0.5481 0.8875 37204TIP3 OH276716 8.830 2.888 13.554 0.2609 -0.5239 -0.0953 37204TIP3 H176717 8.843 2.983 13.548 -0.9380 -0.2502 1.0749 37204TIP3 H276718 8.823 2.858 13.464 0.6210 0.5093 -0.4788 37205TIP3 OH276719 1.432 8.148 11.261 0.2224 0.8175 -0.0252 37205TIP3 H176720 1.484 8.091 11.318 -1.1578 -0.2466 0.2266 37205TIP3 H276721 1.438 8.235 11.301 0.9016 0.4896 0.6064 37206TIP3 OH276722 4.889 11.938 3.639 -0.1541 -0.0311 -0.1222 37206TIP3 H176723 4.970 11.891 3.658 0.4013 1.3135 0.9423 37206TIP3 H276724 4.917 12.023 3.606 -1.1364 0.2949 -0.1578 37207TIP3 OH276725 4.271 5.322 3.148 -1.0088 0.3945 -0.0284 37207TIP3 H176726 4.272 5.254 3.216 -0.3406 0.5691 0.1392 37207TIP3 H276727 4.252 5.403 3.195 -0.8279 0.4716 -0.0868 37208TIP3 OH276728 0.824 1.278 1.796 0.7934 0.0866 -0.4064 37208TIP3 H176729 0.786 1.244 1.715 1.0006 0.0594 -0.4924 37208TIP3 H276730 0.792 1.219 1.864 0.7937 -0.0178 -0.4973 37209TIP3 OH276731 9.924 3.446 10.670 -0.0252 0.0594 -0.0666 37209TIP3 H176732 9.938 3.435 10.576 -0.8037 -0.5005 -0.1271 37209TIP3 H276733 9.944 3.360 10.708 0.7810 0.4235 0.3451 37210TIP3 OH276734 9.346 11.939 12.041 0.0082 0.0520 0.1585 37210TIP3 H176735 9.258 11.978 12.046 -0.0199 0.0036 0.0567 37210TIP3 H276736 9.358 11.896 12.125 0.7943 1.8658 1.0350 37211TIP3 OH276737 1.299 1.897 3.932 -0.6337 0.1911 0.4602 37211TIP3 H176738 1.209 1.879 3.906 -0.5527 0.0232 0.2986 37211TIP3 H276739 1.292 1.967 3.998 -0.8332 0.6641 -0.0570 37212TIP3 OH276740 10.447 2.057 10.152 0.3398 0.0044 0.0964 37212TIP3 H176741 10.536 2.091 10.147 -0.6397 2.7754 -0.3809 37212TIP3 H276742 10.405 2.087 10.071 -1.0339 -1.2866 0.2816 37213TIP3 OH276743 3.703 7.010 11.045 0.2303 0.4789 -0.2557 37213TIP3 H176744 3.713 7.054 11.130 1.7374 -0.7134 0.2230 37213TIP3 H276745 3.662 7.076 10.989 -0.1073 1.5485 1.1742 37214TIP3 OH276746 0.815 7.593 12.152 -0.0780 -0.2336 -0.6308 37214TIP3 H176747 0.769 7.517 12.189 0.8657 -1.3090 -1.5751 37214TIP3 H276748 0.756 7.626 12.085 -0.1189 -0.6915 -0.8253 37215TIP3 OH276749 4.663 8.194 10.811 0.4488 -0.3138 -0.0356 37215TIP3 H176750 4.709 8.238 10.883 -3.3950 0.7783 2.0146 37215TIP3 H276751 4.668 8.256 10.738 2.0910 -0.2395 0.0965 37216TIP3 OH276752 1.657 11.530 11.065 -0.5943 0.3956 0.5019 37216TIP3 H176753 1.580 11.575 11.030 -0.6654 0.6463 0.9589 37216TIP3 H276754 1.725 11.598 11.066 -0.7889 0.5981 1.4886 37217TIP3 OH276755 5.056 10.819 2.404 0.1870 -0.4236 0.4186 37217TIP3 H176756 5.052 10.895 2.345 0.6115 -0.7126 0.0142 37217TIP3 H276757 5.039 10.744 2.348 0.4418 -0.6902 0.6930 37218TIP3 OH276758 0.366 10.397 0.117 0.2964 0.4855 0.3259 37218TIP3 H176759 0.270 10.402 0.117 0.1585 -1.4692 0.7501 37218TIP3 H276760 0.385 10.304 0.110 2.2164 0.9394 -1.3094 37219TIP3 OH276761 9.879 4.488 13.779 0.0067 0.0875 -0.0426 37219TIP3 H176762 9.876 4.487 13.683 -2.9173 -0.7579 -0.0426 37219TIP3 H276763 9.954 4.433 13.801 1.0032 0.6505 -1.8185 37220TIP3 OH276764 2.035 8.677 3.916 -0.3136 0.0375 0.0083 37220TIP3 H176765 1.973 8.631 3.973 -0.9006 -1.4971 -1.7270 37220TIP3 H276766 2.108 8.615 3.906 0.1786 0.6488 -0.2019 37221TIP3 OH276767 0.531 11.739 13.872 -0.8653 -0.1697 0.4851 37221TIP3 H176768 0.578 11.804 13.924 0.0598 -2.0523 2.1995 37221TIP3 H276769 0.502 11.674 13.937 3.6636 -4.7463 -1.2997 37222TIP3 OH276770 8.134 11.253 2.957 0.0313 0.3255 0.2770 37222TIP3 H176771 8.196 11.198 2.909 0.9854 1.0906 0.6012 37222TIP3 H276772 8.188 11.322 2.996 -1.0287 1.0147 0.5710 37223TIP3 OH276773 4.077 3.079 10.415 -0.3126 0.3612 0.4576 37223TIP3 H176774 4.052 3.159 10.460 -0.9374 -0.1269 1.0033 37223TIP3 H276775 4.013 3.069 10.345 -0.5880 0.0333 0.7552 37224TIP3 OH276776 4.225 2.155 2.620 0.3844 -0.0069 -0.1800 37224TIP3 H176777 4.274 2.218 2.673 1.6725 -0.7430 -0.4533 37224TIP3 H276778 4.161 2.117 2.681 -0.9413 2.0496 -0.1923 37225TIP3 OH276779 9.286 1.246 9.769 0.1026 -0.8350 0.5331 37225TIP3 H176780 9.284 1.238 9.674 -2.2441 3.4338 -0.0172 37225TIP3 H276781 9.366 1.295 9.788 0.4373 -1.4612 0.7761 37226TIP3 OH276782 9.006 5.820 10.440 0.7159 -0.2465 0.1182 37226TIP3 H176783 8.965 5.879 10.503 0.3584 -0.6357 0.2518 37226TIP3 H276784 9.041 5.749 10.493 1.3647 -0.0323 -0.0217 37227TIP3 OH276785 1.536 10.472 13.300 -0.1865 0.1943 -0.3500 37227TIP3 H176786 1.588 10.530 13.244 0.3934 0.3803 0.3730 37227TIP3 H276787 1.580 10.387 13.294 -0.5290 0.0341 -0.7095 37228TIP3 OH276788 0.776 7.373 12.334 -0.0159 -0.1113 0.0929 37228TIP3 H176789 0.827 7.445 12.372 -0.2560 0.0111 0.1830 37228TIP3 H276790 0.694 7.373 12.383 -0.1818 -0.1813 -0.1843 37229TIP3 OH276791 6.512 0.899 1.057 -0.1319 0.1444 -0.5052 37229TIP3 H176792 6.432 0.869 1.099 0.1972 -2.2902 -1.4344 37229TIP3 H276793 6.582 0.869 1.115 0.1878 1.8453 0.0620 37230TIP3 OH276794 11.549 5.880 4.349 0.6375 -0.2152 -0.5889 37230TIP3 H176795 11.598 5.832 4.415 0.2464 -0.1838 -0.2752 37230TIP3 H276796 11.591 5.966 4.346 -0.9030 0.6850 1.4495 37231TIP3 OH276797 3.407 5.513 10.499 0.0371 0.5072 1.0935 37231TIP3 H176798 3.462 5.471 10.433 -0.0174 0.7094 0.9199 37231TIP3 H276799 3.461 5.585 10.533 -0.4149 1.2153 0.3517 37232TIP3 OH276800 0.014 2.485 0.000 0.0808 0.3425 0.0283 37232TIP3 H176801 0.014 2.391 14.216 2.0582 0.2215 0.4747 37232TIP3 H276802 0.102 2.504 0.033 -0.4346 2.2654 0.4543 37233TIP3 OH276803 1.328 9.900 8.854 -0.4495 0.1044 0.2998 37233TIP3 H176804 1.324 9.809 8.884 -0.1590 0.0169 0.0878 37233TIP3 H276805 1.422 9.921 8.856 -0.5992 0.6995 1.2295 37234TIP3 OH276806 7.645 9.660 11.748 -0.0427 0.2695 -0.2795 37234TIP3 H176807 7.681 9.736 11.794 -1.2952 0.0225 1.1891 37234TIP3 H276808 7.564 9.640 11.795 0.2276 -1.9379 -0.6641 37235TIP3 OH276809 10.673 0.915 1.208 0.2107 0.0625 0.1159 37235TIP3 H176810 10.600 0.868 1.168 -1.6052 3.3485 -0.7917 37235TIP3 H276811 10.742 0.914 1.142 -0.3016 -0.1508 -0.4180 37236TIP3 OH276812 9.583 10.749 2.666 -0.5836 0.7474 -0.1525 37236TIP3 H176813 9.533 10.753 2.584 -2.1971 0.5343 0.7829 37236TIP3 H276814 9.665 10.794 2.646 -1.6923 2.3525 -1.3723 37237TIP3 OH276815 1.773 0.623 0.528 -0.2007 -0.3127 0.4388 37237TIP3 H176816 1.744 0.571 0.454 -0.1521 -1.0725 0.9463 37237TIP3 H276817 1.867 0.608 0.533 -0.1360 0.0748 0.3919 37238TIP3 OH276818 12.248 3.000 0.411 0.2089 0.3645 0.0975 37238TIP3 H176819 0.074 2.986 0.373 -0.0986 -2.2121 0.1467 37238TIP3 H276820 12.188 2.984 0.339 -0.2617 -0.5956 0.6803 37239TIP3 OH276821 10.691 0.473 2.095 -0.4547 -0.0826 0.2699 37239TIP3 H176822 10.598 0.459 2.112 -0.4665 0.3728 0.5930 37239TIP3 H276823 10.694 0.552 2.041 -0.2710 -0.2206 0.0791 37240TIP3 OH276824 1.095 6.570 14.033 -0.2088 -1.0513 -0.9545 37240TIP3 H176825 1.085 6.475 14.039 -2.6202 -0.7762 0.7518 37240TIP3 H276826 1.182 6.588 14.069 -0.3399 -2.5266 0.1723 37241TIP3 OH276827 10.828 2.700 11.450 -0.2727 0.4456 -0.6074 37241TIP3 H176828 10.820 2.775 11.391 -2.4258 0.8546 0.1238 37241TIP3 H276829 10.843 2.738 11.536 0.2439 -0.0398 -0.4786 37242TIP3 OH276830 5.482 5.358 11.381 0.2199 0.9546 0.1986 37242TIP3 H176831 5.556 5.400 11.425 0.6148 -0.4864 0.9720 37242TIP3 H276832 5.520 5.311 11.308 -0.1029 1.1514 -0.1027 37243TIP3 OH276833 9.492 9.328 3.933 0.1572 0.0193 0.3564 37243TIP3 H176834 9.464 9.318 3.842 -0.7366 0.5693 0.5578 37243TIP3 H276835 9.417 9.368 3.977 0.2147 -1.1177 1.5446 37244TIP3 OH276836 3.534 4.351 13.292 -0.5972 0.8830 0.1275 37244TIP3 H176837 3.546 4.262 13.323 -1.0361 1.0720 0.8632 37244TIP3 H276838 3.441 4.356 13.270 -0.1649 0.5228 -1.9962 37245TIP3 OH276839 9.582 11.275 11.062 0.3420 0.1857 0.2724 37245TIP3 H176840 9.553 11.271 11.154 0.9880 0.0239 0.4746 37245TIP3 H276841 9.610 11.186 11.042 -0.2411 0.1125 -0.2361 37246TIP3 OH276842 4.071 1.491 3.980 0.3069 -0.3480 0.4675 37246TIP3 H176843 4.042 1.400 3.986 0.7490 -0.5736 -0.5902 37246TIP3 H276844 4.151 1.494 4.033 0.6822 -0.7549 -0.0655 37247TIP3 OH276845 4.178 2.038 13.364 0.0681 -0.0503 -0.0264 37247TIP3 H176846 4.198 2.060 13.455 0.5749 0.4031 -0.2390 37247TIP3 H276847 4.230 2.100 13.313 0.6178 -0.9964 -0.6381 37248TIP3 OH276848 3.856 0.305 0.360 -0.1256 0.3672 -0.4263 37248TIP3 H176849 3.904 0.371 0.410 -1.2292 0.5958 0.3513 37248TIP3 H276850 3.774 0.292 0.407 0.6511 -2.6880 0.3280 37249TIP3 OH276851 10.497 9.674 13.439 -0.0156 -0.2979 0.3012 37249TIP3 H176852 10.513 9.582 13.417 0.2061 -0.3976 0.8578 37249TIP3 H276853 10.528 9.723 13.363 0.6657 -0.6377 0.3475 37250TIP3 OH276854 10.568 6.496 13.528 -0.0266 -0.5760 0.0090 37250TIP3 H176855 10.500 6.556 13.557 -0.7465 -1.2421 -0.2821 37250TIP3 H276856 10.623 6.484 13.606 -0.3668 -0.2066 0.3103 37251TIP3 OH276857 3.087 1.685 3.260 -0.0388 -0.0477 0.1609 37251TIP3 H176858 3.105 1.609 3.315 0.1438 0.4053 0.7485 37251TIP3 H276859 3.159 1.689 3.198 0.8309 0.5660 1.1730 37252TIP3 OH276860 5.281 7.730 2.447 0.2591 0.5927 -0.2223 37252TIP3 H176861 5.318 7.733 2.359 1.2996 -2.0677 0.0446 37252TIP3 H276862 5.188 7.709 2.432 -0.2319 2.8950 -0.7268 37253TIP3 OH276863 9.300 1.731 14.171 0.2175 -0.6368 0.3417 37253TIP3 H176864 9.253 1.770 14.097 0.3014 0.0612 0.6530 37253TIP3 H276865 9.283 1.637 14.163 -1.2980 -0.4025 0.4891 37254TIP3 OH276866 11.066 7.141 2.429 0.0640 0.3056 0.2982 37254TIP3 H176867 11.124 7.168 2.357 -1.2984 1.1222 -0.5363 37254TIP3 H276868 11.008 7.076 2.389 0.9685 -1.2162 1.3678 37255TIP3 OH276869 7.357 10.227 4.116 0.5596 -0.9755 0.1759 37255TIP3 H176870 7.284 10.250 4.059 0.6903 -1.2449 -0.0972 37255TIP3 H276871 7.323 10.242 4.205 0.6156 0.2156 0.0139 37256TIP3 OH276872 7.972 4.067 13.727 0.2984 -0.1042 0.2245 37256TIP3 H176873 7.926 4.035 13.804 0.2068 -1.7414 -0.4654 37256TIP3 H276874 7.914 4.133 13.689 -0.8347 -1.1137 0.1663 37257TIP3 OH276875 10.074 0.325 4.315 0.0043 -0.1645 0.1789 37257TIP3 H176876 10.043 0.258 4.255 3.0061 -2.5097 1.0038 37257TIP3 H276877 10.054 0.408 4.271 -3.0642 -1.5278 -1.2858 37258TIP3 OH276878 7.321 5.497 12.084 0.0989 0.2269 0.0283 37258TIP3 H176879 7.354 5.585 12.100 0.8639 0.0268 -0.3746 37258TIP3 H276880 7.373 5.465 12.009 0.6925 -1.0024 0.9274 37259TIP3 OH276881 4.959 1.648 2.836 0.5018 -0.3728 0.7122 37259TIP3 H176882 4.996 1.699 2.764 -0.2462 -0.6362 0.1326 37259TIP3 H276883 4.977 1.700 2.914 0.3189 0.4635 0.2030 37260TIP3 OH276884 9.715 0.142 0.335 0.8515 -0.5204 0.0974 37260TIP3 H176885 9.742 0.131 0.244 3.0226 0.3036 0.5799 37260TIP3 H276886 9.792 0.179 0.379 -1.3311 2.9784 1.4389 37261TIP3 OH276887 7.675 9.369 4.629 0.1500 0.2839 0.2981 37261TIP3 H176888 7.756 9.421 4.632 0.7471 -0.6766 2.0138 37261TIP3 H276889 7.618 9.417 4.569 1.8874 1.1315 -0.7570 37262TIP3 OH276890 5.696 2.144 1.319 0.2324 -0.3362 -0.2942 37262TIP3 H176891 5.616 2.197 1.328 -0.7822 -2.1006 2.8690 37262TIP3 H276892 5.768 2.205 1.334 -0.7585 0.6905 0.4595 37263TIP3 OH276893 5.259 7.503 0.290 1.2191 0.0559 -1.0725 37263TIP3 H176894 5.342 7.464 0.263 2.4345 0.7501 1.3910 37263TIP3 H276895 5.240 7.463 0.374 0.1380 1.4265 -0.6244 37264TIP3 OH276896 10.007 2.429 1.272 -0.0066 0.0662 0.2885 37264TIP3 H176897 9.976 2.410 1.184 0.5428 -1.4733 0.3995 37264TIP3 H276898 10.076 2.494 1.260 -1.4584 1.5736 -0.1809 37265TIP3 OH276899 4.776 11.474 11.742 -0.4678 -0.4737 -0.4942 37265TIP3 H176900 4.803 11.452 11.831 0.1256 0.1968 -0.4972 37265TIP3 H276901 4.815 11.406 11.687 1.8110 0.8107 -0.5686 37266TIP3 OH276902 3.254 7.667 10.423 0.0447 -0.0177 0.1814 37266TIP3 H176903 3.253 7.698 10.513 -1.3297 -0.2071 0.2591 37266TIP3 H276904 3.164 7.637 10.407 -0.1463 1.3661 -1.7017 37267TIP3 OH276905 10.984 3.419 13.332 -0.1168 0.2070 -0.1735 37267TIP3 H176906 10.932 3.453 13.260 0.8644 2.9399 0.2585 37267TIP3 H276907 10.929 3.353 13.373 -3.4249 3.0103 0.3979 37268TIP3 OH276908 9.847 1.703 11.036 -0.2540 -0.4304 0.0353 37268TIP3 H176909 9.919 1.645 11.060 -0.5433 0.1562 2.6498 37268TIP3 H276910 9.883 1.760 10.968 1.4400 -0.8324 0.5449 37269TIP3 OH276911 8.051 11.081 11.394 0.2516 0.4227 0.0871 37269TIP3 H176912 7.965 11.042 11.411 -0.4557 0.0585 -3.4853 37269TIP3 H276913 8.036 11.176 11.399 -0.5938 0.3804 -1.1791 37270TIP3 OH276914 3.346 0.225 13.993 -0.0165 0.1379 0.0676 37270TIP3 H176915 3.392 0.303 13.965 1.1670 -0.4056 0.4481 37270TIP3 H276916 3.414 0.167 14.028 -1.0469 -0.4697 1.1503 37271TIP3 OH276917 6.987 5.969 11.975 -0.3359 0.3442 -0.3941 37271TIP3 H176918 7.023 6.052 11.942 -0.2746 0.0863 -0.9895 37271TIP3 H276919 7.055 5.905 11.958 0.1087 0.3751 1.1734 37272TIP3 OH276920 5.827 0.575 11.885 -0.3052 0.1724 0.4196 37272TIP3 H176921 5.877 0.572 11.966 -0.5492 -1.4253 0.5375 37272TIP3 H276922 5.855 0.497 11.837 -0.2677 1.0138 -0.9870 37273TIP3 OH276923 4.982 0.899 1.339 -0.1942 -0.1274 -0.4546 37273TIP3 H176924 5.061 0.851 1.317 0.9262 1.5333 -0.2245 37273TIP3 H276925 4.977 0.969 1.273 -1.8148 -0.5571 -0.8354 37274TIP3 OH276926 2.442 9.224 4.947 -0.2263 -0.1851 0.6447 37274TIP3 H176927 2.380 9.216 4.875 0.0713 0.4276 0.3144 37274TIP3 H276928 2.417 9.305 4.991 1.0367 0.6855 -0.1795 37275TIP3 OH276929 9.688 4.072 2.999 0.5048 0.4480 -0.2028 37275TIP3 H176930 9.722 3.989 2.965 1.9838 1.7806 -2.1726 37275TIP3 H276931 9.747 4.096 3.070 -0.1186 -0.2958 0.5923 37276TIP3 OH276932 1.221 3.936 13.631 0.1171 0.2023 0.1076 37276TIP3 H176933 1.278 3.977 13.696 0.3945 0.1924 -0.1276 37276TIP3 H276934 1.139 3.919 13.678 0.3524 0.0951 0.4827 37277TIP3 OH276935 2.418 8.706 12.273 0.0363 0.2241 -0.1867 37277TIP3 H176936 2.478 8.734 12.342 -0.5402 0.8078 0.0919 37277TIP3 H276937 2.406 8.784 12.219 0.9062 -0.3634 -1.2820 37278TIP3 OH276938 12.169 6.245 1.085 0.1403 -0.5179 0.2265 37278TIP3 H176939 12.185 6.196 1.166 0.6356 -0.0997 0.3895 37278TIP3 H276940 12.132 6.329 1.114 1.1350 -0.0176 0.0880 37279TIP3 OH276941 5.691 2.313 4.985 -0.2901 -0.5786 0.1867 37279TIP3 H176942 5.754 2.354 5.044 -0.8016 -0.7098 0.8360 37279TIP3 H276943 5.647 2.247 5.039 -2.4179 0.8773 0.3646 37280TIP3 OH276944 0.645 8.228 13.318 0.0100 0.5067 -0.1350 37280TIP3 H176945 0.570 8.279 13.287 0.5320 0.6938 -1.1437 37280TIP3 H276946 0.645 8.150 13.263 -0.8226 -0.6477 1.4379 37281TIP3 OH276947 0.103 12.092 13.647 0.0878 0.1499 0.1924 37281TIP3 H176948 0.113 12.169 13.591 1.4449 0.2231 0.5067 37281TIP3 H276949 0.192 12.069 13.673 -0.5107 0.5945 2.9531 37282TIP3 OH276950 0.460 6.914 2.900 -0.4067 0.0088 0.2537 37282TIP3 H176951 0.379 6.958 2.875 -0.2136 -0.1442 -0.6971 37282TIP3 H276952 0.529 6.975 2.872 -0.1943 0.6743 2.1059 37283TIP3 OH276953 12.218 9.339 0.100 -0.5812 -0.0950 0.7790 37283TIP3 H176954 0.022 9.326 0.031 -0.5514 1.8565 0.3740 37283TIP3 H276955 12.192 9.251 0.125 -0.3042 -0.8965 -1.4687 37284TIP3 OH276956 8.618 11.820 9.232 -0.0882 -0.4400 -0.5873 37284TIP3 H176957 8.686 11.881 9.204 -1.5249 1.4750 -0.0927 37284TIP3 H276958 8.567 11.802 9.153 -1.4289 1.3985 -0.2000 37285TIP3 OH276959 11.567 3.641 12.003 -0.4384 0.0672 0.5362 37285TIP3 H176960 11.603 3.577 11.941 -1.4432 -1.1176 1.1330 37285TIP3 H276961 11.609 3.724 11.979 -0.2266 -0.5099 -1.2238 37286TIP3 OH276962 3.972 6.162 0.067 0.0606 -0.2888 0.4262 37286TIP3 H176963 4.053 6.125 0.102 1.4355 1.1322 -1.0800 37286TIP3 H276964 3.968 6.250 0.105 -0.2204 0.0260 -0.3236 37287TIP3 OH276965 3.503 2.633 2.969 -0.8694 0.6714 0.0026 37287TIP3 H176966 3.558 2.662 2.896 -0.5654 -1.5662 -0.7438 37287TIP3 H276967 3.427 2.593 2.927 -0.6558 -0.7266 0.8723 37288TIP3 OH276968 10.518 1.423 9.371 0.4232 -0.5124 -0.6326 37288TIP3 H176969 10.431 1.384 9.365 0.2750 -0.3475 0.3538 37288TIP3 H276970 10.506 1.514 9.342 0.8904 -1.2793 -3.5722 37289TIP3 OH276971 12.155 11.628 10.615 0.7773 0.3132 0.2050 37289TIP3 H176972 12.152 11.604 10.707 1.5059 -0.2621 0.0928 37289TIP3 H276973 12.112 11.713 10.610 -0.6287 -0.3349 0.8359 37290TIP3 OH276974 0.237 10.783 10.742 0.4077 0.0645 0.1627 37290TIP3 H176975 0.199 10.787 10.654 0.8312 -0.1849 -0.0382 37290TIP3 H276976 0.257 10.690 10.754 -1.1432 -0.1785 1.1755 37291TIP3 OH276977 1.507 10.738 11.654 -0.0008 -0.2010 -0.1820 37291TIP3 H176978 1.544 10.730 11.566 2.0002 1.5886 0.4016 37291TIP3 H276979 1.441 10.669 11.659 -0.2084 -0.3318 -3.0813 37292TIP3 OH276980 5.809 12.085 12.533 0.2652 -0.0030 0.2518 37292TIP3 H176981 5.761 12.129 12.604 -0.0833 -0.2480 0.1671 37292TIP3 H276982 5.741 12.052 12.475 0.5396 1.7827 -1.1942 37293TIP3 OH276983 1.144 10.850 2.171 -0.5906 -0.0650 0.1776 37293TIP3 H176984 1.158 10.944 2.160 3.2509 -0.5413 -0.3520 37293TIP3 H276985 1.113 10.820 2.085 -1.7049 0.6726 0.3125 37294TIP3 OH276986 8.542 6.721 14.048 0.4544 0.2535 0.0932 37294TIP3 H176987 8.483 6.785 14.008 0.3183 -0.4670 -0.9116 37294TIP3 H276988 8.579 6.766 14.124 -0.2374 1.2395 -0.1353 37295TIP3 OH276989 6.303 7.565 13.341 -0.1344 -0.5518 -0.3863 37295TIP3 H176990 6.326 7.532 13.254 -1.8438 -1.7951 -0.4294 37295TIP3 H276991 6.207 7.557 13.345 0.0494 -3.5269 2.6754 37296TIP3 OH276992 6.597 3.713 12.592 -0.1886 0.7855 -0.6711 37296TIP3 H176993 6.536 3.644 12.566 1.3380 -0.8304 -0.1977 37296TIP3 H276994 6.679 3.666 12.610 0.2251 2.3895 2.1652 37297TIP3 OH276995 8.900 5.586 11.150 0.0207 -0.1696 0.0338 37297TIP3 H176996 8.854 5.516 11.105 0.9185 -0.4867 -0.4019 37297TIP3 H276997 8.936 5.545 11.229 -0.5801 0.1214 0.4738 37298TIP3 OH276998 7.031 9.698 13.167 -0.0884 -0.4626 -0.3333 37298TIP3 H176999 6.992 9.785 13.176 1.5847 0.1598 1.4015 37298TIP3 H277000 6.956 9.640 13.153 -1.4348 0.9696 0.6438 37299TIP3 OH277001 5.021 8.593 11.050 0.5670 0.4335 -0.5734 37299TIP3 H177002 5.020 8.688 11.068 -0.5777 0.2880 0.3321 37299TIP3 H277003 4.978 8.585 10.965 -1.8169 0.6071 0.5034 37300TIP3 OH277004 8.571 8.402 9.467 -0.6332 0.4145 0.3439 37300TIP3 H177005 8.580 8.444 9.381 -1.1884 -0.3358 -0.0890 37300TIP3 H277006 8.554 8.475 9.527 1.5670 1.1710 0.1429 37301TIP3 OH277007 0.842 12.197 4.544 -0.3456 -0.4135 -0.2737 37301TIP3 H177008 0.788 0.015 4.546 0.9482 0.4934 0.8186 37301TIP3 H277009 0.915 12.220 4.487 0.6187 -0.3935 0.9263 37302TIP3 OH277010 0.583 2.383 12.743 -0.2818 0.4105 0.0990 37302TIP3 H177011 0.590 2.475 12.718 -0.5132 0.6558 0.9353 37302TIP3 H277012 0.582 2.383 12.838 0.1523 -0.4950 0.1130 37303TIP3 OH277013 11.070 5.645 4.926 -0.2369 -0.2366 0.1445 37303TIP3 H177014 11.081 5.577 4.860 2.9060 -0.7384 1.0142 37303TIP3 H277015 11.056 5.597 5.008 0.4648 0.1828 0.5231 37304TIP3 OH277016 7.717 11.096 13.124 0.0499 0.3258 -0.0692 37304TIP3 H177017 7.750 11.130 13.207 1.4324 0.7461 -0.7554 37304TIP3 H277018 7.795 11.068 13.077 -0.7390 -0.2267 -1.0960 37305TIP3 OH277019 4.312 1.874 2.979 0.5794 0.0942 0.1297 37305TIP3 H177020 4.332 1.864 2.886 0.3550 3.2325 -0.3517 37305TIP3 H277021 4.230 1.825 2.991 0.1515 0.3537 -1.5342 37306TIP3 OH277022 1.481 10.008 10.056 0.5750 -0.2388 0.1851 37306TIP3 H177023 1.515 9.936 10.003 1.9556 -0.6907 1.6257 37306TIP3 H277024 1.408 10.043 10.005 0.0404 -2.4701 -0.6783 37307TIP3 OH277025 3.308 8.608 13.461 -0.3717 -0.2013 -0.1670 37307TIP3 H177026 3.305 8.549 13.385 -0.1529 -0.8501 0.3241 37307TIP3 H277027 3.292 8.551 13.536 -1.0548 0.5109 0.2463 37308TIP3 OH277028 8.632 5.200 11.927 -0.0808 -0.1772 0.2033 37308TIP3 H177029 8.727 5.201 11.916 0.0458 1.1463 1.0853 37308TIP3 H277030 8.597 5.209 11.838 0.6162 -0.7771 -0.1326 37309TIP3 OH277031 5.956 9.973 1.627 0.7558 -0.6173 -0.5959 37309TIP3 H177032 5.866 10.002 1.613 0.3758 -0.4447 1.7806 37309TIP3 H277033 5.949 9.878 1.638 1.2002 -0.9105 -2.5497 37310TIP3 OH277034 9.182 10.161 0.590 0.3526 0.2939 -0.0561 37310TIP3 H177035 9.104 10.197 0.548 -0.5178 -0.3282 0.9831 37310TIP3 H277036 9.151 10.081 0.634 1.6704 -0.2148 -0.0178 37311TIP3 OH277037 11.043 10.536 12.608 -0.8587 -0.3351 -0.0757 37311TIP3 H177038 11.108 10.488 12.658 0.0402 2.2322 1.3917 37311TIP3 H277039 10.971 10.551 12.670 -2.5817 -2.4368 -1.4412 37312TIP3 OH277040 8.737 11.598 11.387 0.3071 -0.9134 -0.5377 37312TIP3 H177041 8.775 11.533 11.447 -2.4712 -2.4268 -0.2216 37312TIP3 H277042 8.694 11.546 11.319 -1.5028 0.5867 -0.6263 37313TIP3 OH277043 7.942 9.210 4.899 0.0494 0.1638 -0.0116 37313TIP3 H177044 7.847 9.219 4.892 0.0251 -0.1755 -0.1202 37313TIP3 H277045 7.971 9.293 4.937 -0.2818 0.2971 -0.0474 37314TIP3 OH277046 5.145 2.070 4.418 0.0929 0.3352 -0.5006 37314TIP3 H177047 5.121 2.120 4.340 -0.2705 0.3782 -0.3650 37314TIP3 H277048 5.190 2.134 4.475 0.2530 0.3324 -0.6231 37315TIP3 OH277049 11.701 10.789 12.130 0.2652 -0.0434 -0.3088 37315TIP3 H177050 11.677 10.719 12.070 -1.7930 0.7315 -0.4653 37315TIP3 H277051 11.787 10.763 12.164 0.5630 -1.5111 -2.0186 37316TIP3 OH277052 6.686 1.308 9.859 -0.1418 0.0024 -0.2551 37316TIP3 H177053 6.638 1.370 9.804 -1.1867 -0.2016 0.3897 37316TIP3 H277054 6.777 1.337 9.855 -0.4455 0.9060 -0.8504 37317TIP3 OH277055 1.637 0.078 3.211 -0.2296 -0.1946 0.2777 37317TIP3 H177056 1.557 0.122 3.182 -0.7186 -1.8517 -1.0502 37317TIP3 H277057 1.612 12.248 3.221 1.1238 -0.4716 1.4915 37318TIP3 OH277058 11.374 1.772 0.338 0.4136 0.0125 -0.0219 37318TIP3 H177059 11.317 1.700 0.362 -0.4779 0.6965 -0.0280 37318TIP3 H277060 11.446 1.768 0.401 0.3601 -0.8545 -0.0097 37319TIP3 OH277061 3.487 10.879 2.061 0.0071 -0.2072 0.0780 37319TIP3 H177062 3.425 10.807 2.072 -0.3433 0.2994 1.7652 37319TIP3 H277063 3.566 10.838 2.025 -0.2021 -1.4300 0.9663 37320TIP3 OH277064 4.008 3.385 9.515 0.3287 0.1239 -0.5869 37320TIP3 H177065 4.087 3.438 9.520 0.3678 -0.0707 1.4228 37320TIP3 H277066 3.942 3.435 9.563 -0.0056 -0.9932 0.1515 37321TIP3 OH277067 6.571 9.886 4.732 0.2019 -0.0152 -0.4631 37321TIP3 H177068 6.516 9.954 4.693 -0.1851 0.4979 0.9361 37321TIP3 H277069 6.653 9.932 4.753 1.0906 -0.6942 -2.2191 37322TIP3 OH277070 12.160 5.141 4.175 -0.9474 -0.1994 -0.0291 37322TIP3 H177071 12.144 5.083 4.100 -0.4433 2.4549 -2.3676 37322TIP3 H277072 12.254 5.137 4.189 -0.6674 1.1456 -1.2621 37323TIP3 OH277073 10.417 12.017 1.307 0.0105 0.1017 -0.0993 37323TIP3 H177074 10.328 12.004 1.340 0.3530 1.2276 1.3983 37323TIP3 H277075 10.421 12.110 1.284 0.2311 -0.3551 -2.0283 37324TIP3 OH277076 4.891 11.593 2.012 0.3400 0.1576 0.2373 37324TIP3 H177077 4.840 11.583 2.092 -1.4343 0.6152 -0.7775 37324TIP3 H277078 4.831 11.635 1.951 0.8973 -2.0930 -2.0231 37325TIP3 OH277079 1.325 4.527 11.880 0.1265 -0.0804 -0.1141 37325TIP3 H177080 1.308 4.500 11.790 -0.6859 2.3765 -0.7845 37325TIP3 H277081 1.239 4.549 11.915 0.6779 1.4795 0.3546 37326TIP3 OH277082 0.318 8.602 0.309 -0.3836 0.1905 -0.5503 37326TIP3 H177083 0.330 8.571 0.399 -0.1666 -2.0080 -1.2754 37326TIP3 H277084 0.404 8.593 0.269 -0.7517 0.0137 -1.3134 37327TIP3 OH277085 5.236 4.578 11.065 0.0459 0.1477 1.1091 37327TIP3 H177086 5.148 4.559 11.032 0.3194 0.9015 -0.1194 37327TIP3 H277087 5.275 4.635 10.998 1.3868 0.0111 1.7424 37328TIP3 OH277088 3.390 1.061 5.099 0.2866 -0.1545 0.3429 37328TIP3 H177089 3.442 1.003 5.154 -1.7146 -1.9190 0.4815 37328TIP3 H277090 3.356 1.127 5.160 -1.7261 -1.9604 1.3168 37329TIP3 OH277091 4.722 2.578 1.853 0.1469 0.3690 -0.0482 37329TIP3 H177092 4.707 2.531 1.772 1.7858 -0.9318 0.3502 37329TIP3 H277093 4.634 2.599 1.885 -0.5715 -0.7343 -1.2099 37330TIP3 OH277094 2.310 5.888 0.721 -0.5539 -0.0641 0.3753 37330TIP3 H177095 2.351 5.853 0.800 -1.4676 -0.5335 0.6593 37330TIP3 H277096 2.298 5.812 0.664 -1.3730 -0.0114 0.4637 37331TIP3 OH277097 1.339 5.409 11.041 0.6274 -0.2871 0.2914 37331TIP3 H177098 1.346 5.470 11.115 -0.7797 -1.7419 1.7058 37331TIP3 H277099 1.264 5.440 10.991 0.8643 0.0220 0.1224 37332TIP3 OH277100 10.324 1.878 11.140 -0.0524 -0.0774 0.4119 37332TIP3 H177101 10.400 1.857 11.084 2.0314 0.0692 2.9868 37332TIP3 H277102 10.338 1.969 11.166 -0.9231 -0.1596 1.2201 37333TIP3 OH277103 11.320 11.229 0.435 -0.4239 -0.4500 0.1046 37333TIP3 H177104 11.402 11.252 0.391 0.2035 -0.4948 1.2303 37333TIP3 H277105 11.254 11.283 0.391 0.3648 0.3535 -0.1266 37334TIP3 OH277106 4.220 7.286 4.151 0.2907 0.7107 0.2811 37334TIP3 H177107 4.175 7.214 4.194 1.3533 1.4180 2.7175 37334TIP3 H277108 4.310 7.256 4.142 0.3079 0.9828 -0.5518 37335TIP3 OH277109 7.929 3.257 12.910 0.9923 -0.2548 -0.0804 37335TIP3 H177110 7.839 3.246 12.941 0.1954 -0.5612 -2.3213 37335TIP3 H277111 7.975 3.296 12.984 -0.6792 -1.1700 1.5490 37336TIP3 OH277112 10.133 2.231 5.837 -0.4181 -0.8139 0.4994 37336TIP3 H177113 10.110 2.301 5.776 -0.0023 -0.1125 1.1320 37336TIP3 H277114 10.077 2.157 5.811 -0.2449 -0.5334 -0.7254 37337TIP3 OH277115 1.853 6.649 9.404 -0.1591 -0.1274 -0.0066 37337TIP3 H177116 1.914 6.714 9.439 1.0687 -0.4661 -1.4178 37337TIP3 H277117 1.860 6.658 9.309 -1.6529 -0.8036 -0.2156 37338TIP3 OH277118 9.216 11.261 1.453 0.2793 0.0432 -0.4441 37338TIP3 H177119 9.183 11.224 1.535 -1.3660 1.4922 -0.3854 37338TIP3 H277120 9.287 11.319 1.479 -0.0892 0.3290 -0.0696 37339TIP3 OH277121 8.804 4.317 11.607 -0.3333 -0.2494 0.6350 37339TIP3 H177122 8.837 4.332 11.696 1.2875 -0.5849 0.1312 37339TIP3 H277123 8.879 4.279 11.560 -1.1598 -0.0941 -0.8674 37340TIP3 OH277124 10.874 3.017 3.858 0.3232 0.4037 0.3195 37340TIP3 H177125 10.850 3.104 3.890 0.7585 -0.0155 1.8898 37340TIP3 H277126 10.892 3.030 3.765 -1.3585 1.6315 0.1181 37341TIP3 OH277127 7.036 8.641 11.710 0.1103 -0.3230 0.2554 37341TIP3 H177128 7.070 8.679 11.791 0.0711 -0.4994 0.3536 37341TIP3 H277129 7.113 8.634 11.653 -0.1015 1.1429 -0.2507 37342TIP3 OH277130 6.663 4.458 10.548 0.0701 -0.0292 -0.5074 37342TIP3 H177131 6.720 4.497 10.483 0.7882 -1.3849 -0.7082 37342TIP3 H277132 6.696 4.490 10.632 0.8885 -0.4932 -0.6475 37343TIP3 OH277133 12.234 7.013 13.752 -0.3410 -0.0293 0.0211 37343TIP3 H177134 12.147 7.016 13.794 -0.8271 0.6289 -0.9972 37343TIP3 H277135 12.261 6.922 13.761 -1.6194 -0.4976 -0.5618 37344TIP3 OH277136 8.844 2.991 9.772 0.1321 -0.2323 0.1909 37344TIP3 H177137 8.913 3.052 9.798 -0.5584 0.9578 -0.6832 37344TIP3 H277138 8.825 3.014 9.681 0.9456 -2.8052 -0.7345 37345TIP3 OH277139 5.984 9.147 4.132 0.4214 0.2402 0.2965 37345TIP3 H177140 6.013 9.220 4.076 -0.6717 -0.3914 -1.1304 37345TIP3 H277141 5.913 9.106 4.083 0.8544 -1.6536 1.1904 37346TIP3 OH277142 5.897 3.068 1.968 -0.3813 0.4792 0.2016 37346TIP3 H177143 5.810 3.075 2.006 -1.0002 1.8327 -1.3309 37346TIP3 H277144 5.903 2.977 1.940 -1.5561 0.4894 -0.1671 37347TIP3 OH277145 0.107 4.927 13.224 -0.0222 0.1820 0.0920 37347TIP3 H177146 0.025 4.887 13.254 -0.1198 0.4688 0.2096 37347TIP3 H277147 0.169 4.909 13.294 -0.0941 0.3256 0.1946 37348TIP3 OH277148 9.305 4.769 1.703 0.0670 -0.1965 -0.0336 37348TIP3 H177149 9.236 4.709 1.677 0.2786 -0.8237 0.7815 37348TIP3 H277150 9.379 4.747 1.647 0.2195 -0.8816 0.4177 37349TIP3 OH277151 3.814 1.649 10.915 0.1216 -0.1458 0.1416 37349TIP3 H177152 3.776 1.563 10.930 1.5736 -0.9513 -0.5916 37349TIP3 H277153 3.888 1.633 10.856 1.3801 1.3741 1.2163 37350TIP3 OH277154 5.954 4.074 12.869 -0.5053 0.2758 -0.1595 37350TIP3 H177155 6.019 4.084 12.800 -0.4506 0.6932 -0.0508 37350TIP3 H277156 5.963 4.152 12.923 0.2270 -0.5760 0.9932 37351TIP3 OH277157 2.727 1.132 4.537 -0.0581 -0.2663 0.0163 37351TIP3 H177158 2.798 1.105 4.595 0.3284 0.6702 0.0033 37351TIP3 H277159 2.710 1.223 4.562 -0.4081 -0.0993 -0.8175 37352TIP3 OH277160 10.529 5.724 12.216 -0.3875 -0.1733 -0.3067 37352TIP3 H177161 10.472 5.793 12.184 -0.6685 -0.6038 -0.7597 37352TIP3 H277162 10.534 5.662 12.143 -0.2642 -0.7038 0.1434 37353TIP3 OH277163 6.325 4.100 9.487 -0.2849 0.1298 0.1878 37353TIP3 H177164 6.265 4.151 9.541 0.6588 0.5338 0.8675 37353TIP3 H277165 6.378 4.051 9.550 -0.8726 -1.3712 -0.4360 37354TIP3 OH277166 7.056 5.177 12.635 0.1374 0.1442 0.1747 37354TIP3 H177167 7.151 5.168 12.633 0.0169 -1.3988 0.2959 37354TIP3 H277168 7.025 5.125 12.561 -0.6390 0.4837 0.2459 37355TIP3 OH277169 4.532 3.922 13.961 0.0210 0.1618 0.2036 37355TIP3 H177170 4.533 4.014 13.933 -1.2538 0.3887 0.8045 37355TIP3 H277171 4.440 3.896 13.950 0.5315 -1.3124 -0.7842 37356TIP3 OH277172 2.076 5.002 0.233 -0.6345 0.3245 0.1457 37356TIP3 H177173 2.013 5.058 0.278 -0.5219 0.0969 0.5891 37356TIP3 H277174 2.035 4.985 0.148 -1.8799 -1.0401 0.9747 37357TIP3 OH277175 5.618 7.695 8.993 -0.0562 0.1174 0.0021 37357TIP3 H177176 5.568 7.702 8.911 -1.2018 0.8759 0.7507 37357TIP3 H277177 5.686 7.631 8.973 0.3418 1.0505 -1.8718 37358TIP3 OH277178 9.709 2.830 4.780 0.7386 0.5851 0.7021 37358TIP3 H177179 9.768 2.772 4.731 -0.1253 -0.8820 1.3409 37358TIP3 H277180 9.642 2.855 4.716 1.5873 1.6429 0.1842 37359TIP3 OH277181 1.762 9.067 13.962 -0.1398 1.2349 -0.1179 37359TIP3 H177182 1.738 9.072 13.870 -0.6287 -1.2888 -0.2091 37359TIP3 H277183 1.858 9.069 13.962 0.0760 -2.0953 -1.1321 37360TIP3 OH277184 5.508 10.242 11.010 0.2423 0.6029 0.5532 37360TIP3 H177185 5.435 10.302 10.994 0.2175 0.4454 0.0688 37360TIP3 H277186 5.510 10.185 10.934 0.2464 -0.0436 1.0243 37361TIP3 OH277187 2.638 2.277 9.499 -0.5038 0.1477 -0.4416 37361TIP3 H177188 2.656 2.369 9.481 -3.7257 1.7508 3.2297 37361TIP3 H277189 2.556 2.259 9.452 0.3974 -1.1320 -1.6038 37362TIP3 OH277190 9.840 3.698 10.761 -0.0386 0.3598 -0.0988 37362TIP3 H177191 9.819 3.749 10.682 -2.4040 -0.8370 -0.3417 37362TIP3 H277192 9.815 3.608 10.738 -0.5965 -0.0421 1.9243 37363TIP3 OH277193 10.977 3.713 2.959 -0.8638 -0.0350 0.0665 37363TIP3 H177194 11.052 3.768 2.980 0.0199 -0.1325 -2.4620 37363TIP3 H277195 10.921 3.717 3.036 -0.2402 3.3718 0.4686 37364TIP3 OH277196 10.189 7.537 10.459 -0.0068 -0.3670 0.1816 37364TIP3 H177197 10.095 7.547 10.475 0.0698 -0.3070 0.6010 37364TIP3 H277198 10.225 7.624 10.473 0.0331 -0.2596 -0.5586 37365TIP3 OH277199 12.144 4.458 1.270 -0.2673 -0.0790 -0.5525 37365TIP3 H177200 12.187 4.409 1.200 -0.6234 -1.3656 0.1023 37365TIP3 H277201 12.055 4.472 1.237 -0.5125 -0.9143 -0.2560 37366TIP3 OH277202 0.506 7.671 1.176 0.2084 0.3824 0.1204 37366TIP3 H177203 0.449 7.748 1.174 -0.8187 -0.3533 -0.1128 37366TIP3 H277204 0.463 7.611 1.237 0.6600 -0.2423 -0.1678 37367TIP3 OH277205 4.261 3.135 2.164 0.1100 -0.3262 0.4398 37367TIP3 H177206 4.315 3.214 2.166 -0.3752 0.0759 -0.7798 37367TIP3 H277207 4.237 3.125 2.072 -0.9722 -1.1181 0.7780 37368TIP3 OH277208 7.186 8.901 14.004 0.5096 0.3867 -0.4118 37368TIP3 H177209 7.109 8.918 13.950 1.1021 -0.9293 -1.7549 37368TIP3 H277210 7.256 8.885 13.940 1.0040 -2.3182 0.6629 37369TIP3 OH277211 2.858 0.773 4.799 0.0549 0.0157 0.0123 37369TIP3 H177212 2.851 0.678 4.811 1.0186 -0.1906 -0.8434 37369TIP3 H277213 2.907 0.783 4.717 0.6481 1.2489 0.4891 37370TIP3 OH277214 4.832 9.947 4.152 0.0864 0.4408 0.1652 37370TIP3 H177215 4.827 10.042 4.145 1.7378 0.4326 -3.3962 37370TIP3 H277216 4.925 9.929 4.162 -0.0708 -0.8208 -0.4728 37371TIP3 OH277217 2.254 4.664 13.465 -1.0205 0.0005 -0.1146 37371TIP3 H177218 2.310 4.673 13.542 -0.5679 -1.1683 -0.2822 37371TIP3 H277219 2.261 4.747 13.419 1.5628 -0.5152 -0.7863 37372TIP3 OH277220 7.990 1.907 0.222 0.1252 0.1294 0.7747 37372TIP3 H177221 8.086 1.904 0.227 0.3509 0.9079 -1.8491 37372TIP3 H277222 7.965 1.971 0.288 1.5741 1.1834 0.3578 37373TIP3 OH277223 1.545 9.972 0.982 0.7277 0.1960 -0.4256 37373TIP3 H177224 1.463 10.018 1.001 0.1813 -0.7036 -0.5156 37373TIP3 H277225 1.589 9.966 1.066 -0.6878 -1.8841 0.2642 37374TIP3 OH277226 0.542 7.116 3.232 -0.2794 0.5056 -0.5750 37374TIP3 H177227 0.518 7.207 3.216 -0.8328 0.6948 1.1425 37374TIP3 H277228 0.608 7.097 3.165 -1.9163 1.3720 -2.5388 37375TIP3 OH277229 0.428 11.789 4.726 0.2384 -0.1736 -0.2022 37375TIP3 H177230 0.398 11.870 4.684 -0.8416 1.2443 2.9621 37375TIP3 H277231 0.517 11.809 4.756 -0.1468 0.0539 0.8704 37376TIP3 OH277232 4.826 6.402 13.337 0.2676 -0.4022 -0.4517 37376TIP3 H177233 4.816 6.424 13.430 0.3792 -2.6047 0.1352 37376TIP3 H277234 4.738 6.413 13.300 0.1769 0.2829 -0.0563 37377TIP3 OH277235 4.030 5.501 11.453 -0.8292 -0.3697 -0.7997 37377TIP3 H177236 4.115 5.472 11.486 0.7379 2.6846 -1.7652 37377TIP3 H277237 3.989 5.545 11.527 0.1141 1.3473 -1.2423 37378TIP3 OH277238 0.260 5.494 4.706 -0.3158 0.3999 -0.4540 37378TIP3 H177239 0.251 5.472 4.613 -0.7211 0.8059 -0.5134 37378TIP3 H277240 0.289 5.412 4.747 1.3614 0.5918 -1.1664 37379TIP3 OH277241 6.787 11.922 0.095 -0.3585 0.0237 -0.1650 37379TIP3 H177242 6.783 11.887 0.006 2.5649 -2.2431 0.4484 37379TIP3 H277243 6.736 11.861 0.147 0.8684 -0.7338 0.1938 37380TIP3 OH277244 11.191 9.292 2.565 0.3876 -0.6669 -0.3689 37380TIP3 H177245 11.222 9.206 2.536 1.5107 -0.7373 0.9593 37380TIP3 H277246 11.257 9.354 2.534 0.8747 -0.5874 0.7645 37381TIP3 OH277247 2.081 10.128 12.805 0.0507 -0.0530 0.2211 37381TIP3 H177248 2.070 10.176 12.722 1.3022 0.3754 0.2800 37381TIP3 H277249 2.015 10.166 12.863 -1.0181 -0.5358 -0.6415 37382TIP3 OH277250 0.420 9.919 11.437 0.5195 0.1999 0.0777 37382TIP3 H177251 0.472 9.987 11.394 2.8845 0.7117 3.3244 37382TIP3 H277252 0.471 9.839 11.425 0.0596 -0.0869 0.0287 37383TIP3 OH277253 10.505 4.897 10.357 -0.1644 -0.3858 -0.2879 37383TIP3 H177254 10.479 4.983 10.325 -1.4378 -0.4147 0.6028 37383TIP3 H277255 10.443 4.837 10.316 0.3392 -0.8188 -0.4288 37384TIP3 OH277256 6.975 3.714 2.379 0.2468 -0.1860 0.1700 37384TIP3 H177257 7.054 3.702 2.431 -0.4658 1.2843 1.6728 37384TIP3 H277258 6.998 3.678 2.293 3.1206 1.6112 0.0287 37385TIP3 OH277259 0.927 4.127 12.727 0.5867 0.1335 -0.1330 37385TIP3 H177260 0.945 4.086 12.642 0.0285 3.4241 -2.0188 37385TIP3 H277261 0.832 4.134 12.730 0.5974 -0.1118 0.8664 37386TIP3 OH277262 1.252 1.113 4.593 -0.1875 0.4309 -0.2066 37386TIP3 H177263 1.316 1.073 4.652 -1.1937 -1.1906 -0.1731 37386TIP3 H277264 1.219 1.041 4.540 -1.1782 1.4327 -1.0107 37387TIP3 OH277265 5.319 0.477 10.209 -0.0431 -0.2835 -0.9140 37387TIP3 H177266 5.338 0.433 10.292 -2.1736 -0.7478 -0.6302 37387TIP3 H277267 5.395 0.534 10.196 1.3340 -1.7156 0.2722 37388TIP3 OH277268 2.057 11.856 4.103 -0.1756 0.1907 0.4713 37388TIP3 H177269 1.986 11.921 4.096 -0.6755 -0.2081 1.5473 37388TIP3 H277270 2.069 11.845 4.198 -0.4492 -1.6454 0.3345 37389TIP3 OH277271 9.851 5.785 11.940 -0.1775 0.1099 0.1216 37389TIP3 H177272 9.851 5.788 11.844 1.2370 0.0186 0.0986 37389TIP3 H277273 9.924 5.727 11.962 -0.7783 -0.2348 1.2514 37390TIP3 OH277274 5.968 0.503 13.503 -0.1343 -0.1573 0.0964 37390TIP3 H177275 6.006 0.426 13.546 -2.1842 -1.3354 -0.0956 37390TIP3 H277276 5.890 0.470 13.459 -0.2342 1.7694 -1.2895 37391TIP3 OH277277 12.118 10.095 11.695 0.0140 0.8510 -0.4935 37391TIP3 H177278 12.160 10.019 11.735 -0.0192 0.1558 -1.7263 37391TIP3 H277279 12.189 10.142 11.651 -0.2785 0.3584 -1.5206 37392TIP3 OH277280 7.137 9.609 0.482 -0.2668 -0.6873 -0.1086 37392TIP3 H177281 7.102 9.637 0.398 -1.3538 -0.2950 0.4520 37392TIP3 H277282 7.074 9.641 0.546 -0.1557 -2.0950 0.7634 37393TIP3 OH277283 5.818 4.311 1.104 0.1956 0.3187 0.3609 37393TIP3 H177284 5.896 4.339 1.152 0.5597 0.5316 -0.3548 37393TIP3 H277285 5.840 4.323 1.012 -0.6707 0.3397 0.1501 37394TIP3 OH277286 2.916 6.830 13.824 -0.2795 -0.1427 -0.1663 37394TIP3 H177287 2.983 6.836 13.892 -0.7683 -0.6870 0.3762 37394TIP3 H277288 2.914 6.737 13.801 -3.1330 -0.8078 2.2124 37395TIP3 OH277289 0.013 6.123 13.813 -0.4983 -0.4808 0.1459 37395TIP3 H177290 0.039 6.083 13.730 3.8059 -1.0189 1.5397 37395TIP3 H277291 12.221 6.055 13.856 -0.1024 -1.4691 -0.8739 37396TIP3 OH277292 5.320 11.155 3.323 0.1800 -0.3467 0.3552 37396TIP3 H177293 5.400 11.206 3.311 -1.1356 1.9603 0.7837 37396TIP3 H277294 5.297 11.167 3.415 -2.5986 2.2449 -0.5312 37397TIP3 OH277295 9.309 12.231 0.801 -0.6520 -0.0767 0.7430 37397TIP3 H177296 9.323 12.247 0.894 0.9738 -0.5147 0.6032 37397TIP3 H277297 9.389 0.003 0.759 -1.4013 0.2017 -0.5065 37398TIP3 OH277298 10.267 1.120 3.878 0.2136 -0.4632 -0.3725 37398TIP3 H177299 10.344 1.176 3.872 0.0964 -0.3105 -0.4954 37398TIP3 H277300 10.217 1.155 3.951 2.1887 -3.0202 2.4305 37399TIP3 OH277301 9.604 7.372 11.268 0.4112 0.5666 1.0309 37399TIP3 H177302 9.599 7.389 11.362 -0.2154 2.2951 0.7168 37399TIP3 H277303 9.517 7.396 11.235 0.5264 -0.3222 0.0425 37400TIP3 OH277304 7.049 1.119 8.897 -0.6011 0.1581 0.2420 37400TIP3 H177305 7.017 1.036 8.860 0.0364 -0.7575 1.6301 37400TIP3 H277306 6.971 1.172 8.909 -1.3806 -1.2500 1.7163 37401TIP3 OH277307 6.132 11.124 9.822 -0.0340 -0.2142 -0.4981 37401TIP3 H177308 6.197 11.066 9.863 -1.0439 0.7150 2.6595 37401TIP3 H277309 6.172 11.210 9.823 -1.0973 0.3314 1.2961 37402TIP3 OH277310 0.594 1.688 11.228 -0.4514 -0.1045 0.2279 37402TIP3 H177311 0.566 1.755 11.291 0.7320 -0.1092 0.7790 37402TIP3 H277312 0.528 1.619 11.237 -0.2088 -0.1972 1.6122 37403TIP3 OH277313 1.499 2.915 0.231 0.0850 -0.1155 -0.2701 37403TIP3 H177314 1.515 2.831 0.187 -0.2493 0.5423 -1.7250 37403TIP3 H277315 1.405 2.913 0.250 -0.0796 0.2160 -0.9940 37404TIP3 OH277316 7.118 0.723 4.196 -0.0149 -0.6541 -0.7194 37404TIP3 H177317 7.199 0.755 4.235 -0.6357 0.0776 0.0088 37404TIP3 H277318 7.096 0.789 4.129 -0.6745 -0.1509 -0.0276 37405TIP3 OH277319 5.542 6.374 10.344 -0.1457 0.2750 0.1883 37405TIP3 H177320 5.636 6.357 10.355 -0.4150 -2.1150 -0.5031 37405TIP3 H277321 5.508 6.377 10.434 0.1480 -2.2315 0.4643 37406TIP3 OH277322 1.154 5.561 13.168 0.0556 -0.3089 0.3003 37406TIP3 H177323 1.060 5.565 13.154 0.3589 -1.9560 -3.2916 37406TIP3 H277324 1.164 5.513 13.250 -2.2009 -0.2674 0.6608 37407TIP3 OH277325 4.265 10.179 12.793 -0.3737 0.1262 0.6063 37407TIP3 H177326 4.187 10.123 12.792 -0.1225 -0.2305 0.2852 37407TIP3 H277327 4.258 10.229 12.712 -0.5311 0.4652 0.8302 37408TIP3 OH277328 1.019 7.987 10.787 -0.0716 -0.4710 0.1447 37408TIP3 H177329 1.059 8.068 10.818 -0.3917 0.0349 -0.7302 37408TIP3 H277330 0.987 8.008 10.699 -1.1925 -1.2015 0.3565 37409TIP3 OH277331 11.271 12.154 9.779 0.0253 -0.3688 -0.2226 37409TIP3 H177332 11.312 12.138 9.694 -0.1349 -3.3365 0.1746 37409TIP3 H277333 11.345 12.162 9.840 0.1068 0.6735 -0.4329 37410TIP3 OH277334 8.598 9.739 2.460 -0.8688 0.6494 0.3426 37410TIP3 H177335 8.680 9.775 2.494 -0.1770 0.0503 -0.6268 37410TIP3 H277336 8.559 9.810 2.410 -0.6299 0.7549 0.3047 37411TIP3 OH277337 5.645 7.001 12.394 0.3155 -0.6598 1.0553 37411TIP3 H177338 5.737 6.984 12.372 0.3893 0.0466 0.7700 37411TIP3 H277339 5.599 6.997 12.310 0.7442 2.9866 0.4487 37412TIP3 OH277340 5.907 5.034 0.796 0.3011 0.4671 0.4727 37412TIP3 H177341 5.957 4.980 0.857 1.1039 0.9805 0.2895 37412TIP3 H277342 5.830 4.982 0.775 -0.3184 0.5392 2.4150 37413TIP3 OH277343 7.644 1.191 14.016 0.4938 -0.1361 -0.7156 37413TIP3 H177344 7.677 1.272 13.977 0.4456 -0.4812 -1.4957 37413TIP3 H277345 7.555 1.183 13.982 -0.1950 0.4514 0.8555 37414TIP3 OH277346 3.038 5.846 12.818 0.4660 0.0846 -0.5680 37414TIP3 H177347 2.954 5.887 12.799 -0.3318 -1.6513 -1.0360 37414TIP3 H277348 3.079 5.836 12.732 0.8937 0.3886 -0.4024 37415TIP3 OH277349 6.062 0.404 0.253 0.0177 -0.2790 0.2987 37415TIP3 H177350 5.982 0.456 0.262 0.7893 0.7371 1.4943 37415TIP3 H277351 6.057 0.368 0.164 -1.4539 0.2856 0.1299 37416TIP3 OH277352 3.717 1.165 3.450 -0.1652 -0.0476 -0.1760 37416TIP3 H177353 3.662 1.243 3.461 0.1190 0.2333 -0.7171 37416TIP3 H277354 3.798 1.187 3.496 0.2481 0.3248 -1.0730 37417TIP3 OH277355 9.771 6.658 0.051 1.1907 -0.2706 0.1253 37417TIP3 H177356 9.738 6.637 0.138 0.6136 0.0663 -0.0013 37417TIP3 H277357 9.866 6.650 0.058 1.1049 -0.9626 0.5868 37418TIP3 OH277358 0.052 3.198 4.545 0.1599 0.2554 -0.3348 37418TIP3 H177359 0.131 3.175 4.593 0.8708 -0.5242 -1.8241 37418TIP3 H277360 12.242 3.179 4.606 1.0882 0.8250 0.9773 37419TIP3 OH277361 9.207 9.397 1.246 -0.2360 0.0012 -0.2061 37419TIP3 H177362 9.145 9.468 1.261 0.5116 0.5340 0.4609 37419TIP3 H277363 9.289 9.428 1.285 -0.1641 -1.6530 1.0757 37420TIP3 OH277364 5.958 1.392 5.147 0.2576 -0.6135 -0.1429 37420TIP3 H177365 5.909 1.364 5.224 -0.2970 0.3986 -0.1059 37420TIP3 H277366 5.890 1.421 5.086 0.6758 -1.6046 -1.1058 37421TIP3 OH277367 1.117 2.533 13.263 -0.0811 0.7238 -0.5335 37421TIP3 H177368 1.065 2.612 13.280 -1.4767 -0.7973 3.3399 37421TIP3 H277369 1.056 2.461 13.274 1.8469 -1.0172 -0.5572 37422TIP3 OH277370 2.163 9.396 10.700 -0.0132 0.0807 -0.1081 37422TIP3 H177371 2.237 9.355 10.745 -0.0766 1.4670 1.3485 37422TIP3 H277372 2.086 9.368 10.750 -0.0938 1.5695 0.6632 37423TIP3 OH277373 10.063 11.425 4.827 0.0115 0.2774 0.1970 37423TIP3 H177374 10.016 11.381 4.899 0.6105 -0.7238 0.0023 37423TIP3 H277375 10.151 11.442 4.863 0.4750 -0.6834 -0.4474 37424TIP3 OH277376 6.853 3.964 11.705 0.1706 0.3420 -0.3429 37424TIP3 H177377 6.788 3.925 11.646 0.1827 -0.0371 -0.1081 37424TIP3 H277378 6.933 3.914 11.688 0.4180 0.8366 -0.6630 37425TIP3 OH277379 0.047 9.540 9.706 -0.2059 0.0333 0.2355 37425TIP3 H177380 0.081 9.468 9.653 -1.2909 -0.0048 -0.4450 37425TIP3 H277381 12.242 9.499 9.763 1.5615 -0.1036 2.3309 37426TIP3 OH277382 5.160 11.193 5.630 -0.0301 -0.4138 -0.1914 37426TIP3 H177383 5.220 11.119 5.626 0.1264 -0.2173 -2.9260 37426TIP3 H277384 5.214 11.267 5.657 0.2492 -0.8545 0.4830 37427TIP3 OH277385 5.854 0.896 5.053 -0.3483 -0.1196 -0.5490 37427TIP3 H177386 5.823 0.961 5.116 -0.7080 0.1110 -0.9645 37427TIP3 H277387 5.939 0.931 5.024 -0.2981 -0.1007 -0.3849 37428TIP3 OH277388 9.047 0.309 3.449 1.1213 -0.1318 -0.0645 37428TIP3 H177389 9.027 0.295 3.542 -0.3637 1.3256 -0.1296 37428TIP3 H277390 9.090 0.395 3.447 -0.2948 0.5835 -0.8777 37429TIP3 OH277391 6.396 1.463 4.804 0.0683 -0.2574 0.1577 37429TIP3 H177392 6.316 1.451 4.753 -0.0386 0.4604 0.1449 37429TIP3 H277393 6.389 1.399 4.875 0.5026 -1.6895 -1.0338 37430TIP3 OH277394 0.358 5.407 13.548 0.1907 -0.3380 -0.4757 37430TIP3 H177395 0.391 5.359 13.624 -1.0043 0.4749 0.6203 37430TIP3 H277396 0.403 5.492 13.552 1.1902 -0.7981 -1.5324 37431TIP3 OH277397 1.478 1.669 4.754 -0.2396 -0.0649 -0.1734 37431TIP3 H177398 1.412 1.697 4.817 -0.0765 1.1801 -0.5291 37431TIP3 H277399 1.561 1.703 4.789 -0.0955 0.3021 -0.8515 37432TIP3 OH277400 10.912 8.631 2.612 0.3861 -0.6326 0.2050 37432TIP3 H177401 10.924 8.703 2.550 -0.0269 0.2093 1.0726 37432TIP3 H277402 11.001 8.605 2.637 0.6815 -2.5567 -2.4331 37433TIP3 OH277403 12.056 0.814 0.476 -0.4161 0.3669 -0.0488 37433TIP3 H177404 12.101 0.896 0.459 -0.7848 0.1214 -2.5474 37433TIP3 H277405 11.975 0.840 0.521 1.1209 0.9657 2.6203 37434TIP3 OH277406 8.744 2.977 2.678 -0.2569 0.0433 -0.1356 37434TIP3 H177407 8.835 2.970 2.704 0.2455 0.3006 -1.6994 37434TIP3 H277408 8.721 2.891 2.644 -0.9292 -0.3179 1.1602 37435TIP3 OH277409 2.340 1.252 4.345 0.0921 -0.3483 0.4951 37435TIP3 H177410 2.287 1.279 4.270 0.7442 1.3947 0.6212 37435TIP3 H277411 2.288 1.278 4.421 0.0029 -0.9755 0.6594 37436TIP3 OH277412 8.391 1.019 13.099 0.3640 -0.0944 0.3141 37436TIP3 H177413 8.351 1.022 13.012 1.0320 0.9255 0.0190 37436TIP3 H277414 8.328 1.063 13.156 1.0330 1.5578 -0.1593 37437TIP3 OH277415 3.730 11.938 3.852 0.5308 0.3789 0.0766 37437TIP3 H177416 3.769 11.876 3.790 -0.2483 1.0950 -1.1867 37437TIP3 H277417 3.772 12.022 3.832 -0.4080 0.8131 -0.1611 37438TIP3 OH277418 8.703 8.871 8.406 -0.3725 -0.5373 0.5065 37438TIP3 H177419 8.777 8.864 8.346 -0.2537 -0.0499 0.5905 37438TIP3 H277420 8.638 8.810 8.371 -1.0070 0.9964 -1.1604 37439TIP3 OH277421 8.872 3.169 1.239 -0.2866 -0.2045 -0.4168 37439TIP3 H177422 8.895 3.256 1.207 -1.7461 1.1273 1.8454 37439TIP3 H277423 8.938 3.149 1.306 -0.0602 -0.7592 -0.8019 37440TIP3 OH277424 5.238 7.289 11.810 -0.5738 -0.1298 -0.0721 37440TIP3 H177425 5.327 7.310 11.782 -0.3602 0.8152 1.1942 37440TIP3 H277426 5.241 7.196 11.832 -0.1826 -0.3490 -1.0071 37441TIP3 OH277427 0.156 9.810 1.962 0.4540 0.1490 0.2573 37441TIP3 H177428 0.104 9.749 2.014 0.8605 1.0412 1.7736 37441TIP3 H277429 0.095 9.880 1.939 0.2825 -0.2289 -0.4910 37442TIP3 OH277430 8.260 4.124 1.250 0.1355 -0.0525 0.1818 37442TIP3 H177431 8.343 4.117 1.204 -0.3882 -0.5007 -0.7235 37442TIP3 H277432 8.280 4.177 1.327 1.5559 -1.2868 0.7169 37443TIP3 OH277433 4.918 9.531 12.739 0.3645 -0.1476 0.3813 37443TIP3 H177434 5.002 9.578 12.739 -0.4889 1.4583 -0.3806 37443TIP3 H277435 4.927 9.467 12.668 0.8517 0.2029 0.1212 37444TIP3 OH277436 1.153 4.104 8.524 0.1362 0.0788 0.7898 37444TIP3 H177437 1.105 4.185 8.542 1.1526 0.7510 0.5826 37444TIP3 H277438 1.244 4.133 8.510 0.3100 -0.9572 -0.4338 37445TIP3 OH277439 2.482 2.281 5.610 0.4874 0.2611 0.1247 37445TIP3 H177440 2.505 2.346 5.676 -1.3115 0.6071 0.4508 37445TIP3 H277441 2.477 2.199 5.658 0.2823 0.3129 0.1892 37446TIP3 OH277442 0.150 3.397 9.962 -0.5006 0.7837 0.4768 37446TIP3 H177443 0.203 3.398 10.041 -0.2839 1.4027 0.3293 37446TIP3 H277444 0.060 3.412 9.993 -0.6990 -0.8202 0.7847 37447TIP3 OH277445 5.849 0.476 10.225 -0.1978 -0.2452 -0.3454 37447TIP3 H177446 5.909 0.420 10.274 -0.3155 0.1018 0.2156 37447TIP3 H277447 5.898 0.504 10.148 -0.2660 -1.4040 -0.8214 37448TIP3 OH277448 10.492 4.521 11.815 0.6060 -0.4438 -0.0215 37448TIP3 H177449 10.447 4.602 11.794 0.6185 -0.6713 -0.9592 37448TIP3 H277450 10.466 4.502 11.906 0.2979 0.3953 0.0719 37449TIP3 OH277451 10.246 11.700 12.498 0.3201 0.4023 -0.2935 37449TIP3 H177452 10.173 11.761 12.492 1.3370 1.7804 0.7509 37449TIP3 H277453 10.291 11.708 12.414 -0.0569 0.4202 -0.4957 37450TIP3 OH277454 0.561 5.863 10.381 -0.2130 0.0783 0.9133 37450TIP3 H177455 0.650 5.828 10.390 0.7136 1.0548 -2.7282 37450TIP3 H277456 0.505 5.786 10.377 0.8858 -0.7176 0.2025 37451TIP3 OH277457 11.424 9.593 9.443 0.5378 0.3273 -1.0892 37451TIP3 H177458 11.427 9.686 9.419 -1.0558 0.6282 -0.3096 37451TIP3 H277459 11.331 9.575 9.456 0.7426 -1.6044 -1.9802 37452TIP3 OH277460 10.709 5.006 4.684 -0.0515 0.4566 0.5754 37452TIP3 H177461 10.627 5.049 4.659 -0.6270 -0.7922 0.2200 37452TIP3 H277462 10.702 4.998 4.780 -0.4624 0.1447 0.5249 37453TIP3 OH277463 11.166 2.919 0.562 0.5092 0.3811 -0.1149 37453TIP3 H177464 11.198 2.841 0.607 0.6749 0.5000 -0.0259 37453TIP3 H277465 11.196 2.992 0.617 -0.2349 0.4814 0.1770 37454TIP3 OH277466 7.322 11.612 4.999 -0.4536 0.1794 0.5735 37454TIP3 H177467 7.409 11.647 4.979 0.1524 -1.4406 0.2315 37454TIP3 H277468 7.302 11.644 5.086 -0.3184 2.0540 -0.0486 37455TIP3 OH277469 1.304 2.828 3.141 0.1367 0.0935 0.4931 37455TIP3 H177470 1.391 2.795 3.120 -0.3801 -0.4932 -0.8404 37455TIP3 H277471 1.306 2.921 3.117 0.2204 -0.0550 -0.0619 37456TIP3 OH277472 2.869 7.071 13.941 0.1529 0.0947 0.4828 37456TIP3 H177473 2.878 6.985 13.899 0.3464 -0.5385 1.7793 37456TIP3 H277474 2.833 7.052 14.027 0.1041 1.3382 0.7556 37457TIP3 OH277475 2.736 4.858 13.561 -0.7775 -0.6299 -0.4604 37457TIP3 H177476 2.652 4.873 13.517 -0.2414 3.1415 -0.4797 37457TIP3 H277477 2.797 4.843 13.489 -0.8898 -0.2799 -0.6297 37458TIP3 OH277478 6.963 10.738 4.259 -0.3339 -0.4502 0.3196 37458TIP3 H177479 6.952 10.833 4.251 1.7171 -0.1180 0.8751 37458TIP3 H277480 6.896 10.711 4.322 -0.4554 0.7549 0.7226 37459TIP3 OH277481 10.545 11.614 11.899 -0.8725 0.1770 -0.3069 37459TIP3 H177482 10.593 11.697 11.908 -1.8934 0.6869 0.6187 37459TIP3 H277483 10.609 11.547 11.924 0.4142 0.5006 -2.3972 37460TIP3 OH277484 8.877 4.220 11.012 0.0116 0.1356 0.2616 37460TIP3 H177485 8.798 4.174 10.984 -0.1345 0.1465 0.6511 37460TIP3 H277486 8.855 4.256 11.098 -0.0488 1.3802 -0.2480 37461TIP3 OH277487 5.365 1.752 1.915 -0.3388 -0.3973 -0.0983 37461TIP3 H177488 5.448 1.730 1.873 -0.1090 0.2074 0.0356 37461TIP3 H277489 5.368 1.707 1.999 0.2442 0.3505 0.2882 37462TIP3 OH277490 1.542 3.535 9.015 0.6555 0.3936 -0.3017 37462TIP3 H177491 1.504 3.466 8.960 1.1078 -0.8567 0.9064 37462TIP3 H277492 1.631 3.505 9.034 0.3928 0.5838 1.4069 37463TIP3 OH277493 6.450 2.198 9.729 0.2921 -0.5448 0.6010 37463TIP3 H177494 6.540 2.231 9.725 0.1374 -0.1564 0.2514 37463TIP3 H277495 6.434 2.182 9.822 1.2392 -2.0529 0.5501 37464TIP3 OH277496 11.775 3.875 9.757 0.0409 -0.2655 0.1842 37464TIP3 H177497 11.801 3.824 9.680 -2.7463 -1.0742 -0.3482 37464TIP3 H277498 11.728 3.950 9.721 -4.3461 -2.3486 0.8497 37465TIP3 OH277499 7.320 0.206 3.262 0.0417 0.0164 -0.0066 37465TIP3 H177500 7.320 0.238 3.172 1.8099 0.4630 0.1177 37465TIP3 H277501 7.227 0.203 3.286 -0.3926 1.1186 -1.4043 37466TIP3 OH277502 3.419 7.650 0.018 0.4211 -0.2618 0.6092 37466TIP3 H177503 3.495 7.599 0.048 0.1741 0.7497 3.2879 37466TIP3 H277504 3.369 7.589 14.197 1.5643 -1.9568 1.3662 37467TIP3 OH277505 10.361 8.578 9.670 -0.3561 0.7328 0.1859 37467TIP3 H177506 10.306 8.651 9.642 0.9804 1.7342 0.0819 37467TIP3 H277507 10.415 8.558 9.593 -0.8907 -0.5924 0.1136 37468TIP3 OH277508 4.758 3.359 1.745 0.2290 0.4836 0.2227 37468TIP3 H177509 4.718 3.279 1.780 1.0270 -0.1923 -0.3692 37468TIP3 H277510 4.831 3.378 1.803 -1.1630 1.9955 1.5917 37469TIP3 OH277511 6.355 3.879 12.823 -0.6694 0.0177 0.1097 37469TIP3 H177512 6.412 3.892 12.746 0.1373 1.2969 0.8958 37469TIP3 H277513 6.381 3.793 12.857 1.6551 1.0368 1.0996 37470TIP3 OH277514 11.725 7.658 0.253 0.0292 -0.6394 -0.1922 37470TIP3 H177515 11.751 7.748 0.233 -1.5752 -0.3717 -1.3101 37470TIP3 H277516 11.791 7.604 0.210 -0.8356 0.0189 -2.5576 37471TIP3 OH277517 10.626 5.762 10.781 -0.2706 -0.2040 -0.4097 37471TIP3 H177518 10.685 5.795 10.713 -0.7124 1.2423 -0.1209 37471TIP3 H277519 10.659 5.800 10.862 -1.7829 0.9065 -0.2859 37472TIP3 OH277520 1.721 3.576 3.906 0.3683 0.1008 -0.3200 37472TIP3 H177521 1.757 3.502 3.858 -0.2124 -0.2225 -0.2632 37472TIP3 H277522 1.627 3.561 3.907 0.2399 0.8364 -0.3053 37473TIP3 OH277523 8.253 7.531 3.478 -0.5174 -0.4168 -0.0121 37473TIP3 H177524 8.286 7.548 3.390 -0.9235 0.3144 -0.0254 37473TIP3 H277525 8.313 7.465 3.513 -0.9615 -1.4897 -1.2015 37474TIP3 OH277526 0.697 7.354 1.443 0.1897 -0.1598 0.3420 37474TIP3 H177527 0.622 7.366 1.500 1.5497 1.1780 1.9486 37474TIP3 H277528 0.770 7.334 1.502 1.2409 -0.8641 -1.1111 37475TIP3 OH277529 4.676 10.996 11.183 0.3481 -0.0858 0.3587 37475TIP3 H177530 4.677 11.049 11.102 0.4808 -0.4365 0.1283 37475TIP3 H277531 4.583 10.978 11.198 0.3774 -0.6954 -0.1651 37476TIP3 OH277532 11.512 7.480 3.024 0.1268 -0.0646 -0.6597 37476TIP3 H177533 11.422 7.479 2.991 -0.3624 -0.7922 0.6206 37476TIP3 H277534 11.566 7.482 2.945 -0.9945 1.5064 -1.4485 37477TIP3 OH277535 9.930 10.450 13.292 0.0314 0.0558 -0.1529 37477TIP3 H177536 9.883 10.426 13.372 1.7392 -1.1524 0.5437 37477TIP3 H277537 9.884 10.527 13.259 -0.5004 0.8191 2.2083 37478TIP3 OH277538 8.934 8.805 0.613 -0.3093 -0.2573 0.2787 37478TIP3 H177539 8.975 8.823 0.698 -1.2099 0.6970 0.5379 37478TIP3 H277540 8.846 8.841 0.622 -0.5040 -0.3993 -0.9718 37479TIP3 OH277541 11.491 1.532 13.544 0.2250 -0.7196 -0.2843 37479TIP3 H177542 11.436 1.470 13.497 -0.4517 0.3246 -0.9140 37479TIP3 H277543 11.475 1.513 13.636 -0.7195 -0.8474 -0.4614 37480TIP3 OH277544 9.850 3.435 1.066 -0.2398 0.2313 -0.0989 37480TIP3 H177545 9.845 3.529 1.082 0.3175 0.0213 1.4341 37480TIP3 H277546 9.938 3.421 1.032 0.9897 -0.1233 2.9388 37481TIP3 OH277547 11.350 2.693 11.878 0.0365 -0.4129 -0.2262 37481TIP3 H177548 11.356 2.708 11.972 2.1139 1.5447 -0.5813 37481TIP3 H277549 11.391 2.608 11.864 -1.6200 -1.4278 0.7142 37482TIP3 OH277550 10.260 0.440 13.692 -0.0570 -0.0347 0.0488 37482TIP3 H177551 10.298 0.443 13.604 0.0590 0.3686 0.1080 37482TIP3 H277552 10.282 0.353 13.725 -0.7768 -0.4794 -0.6142 37483TIP3 OH277553 0.623 1.975 13.944 -0.1948 0.4267 -0.2287 37483TIP3 H177554 0.647 1.991 13.853 -0.0574 -0.3638 -0.3409 37483TIP3 H277555 0.582 2.057 13.973 3.5084 2.3420 0.3087 37484TIP3 OH277556 10.539 0.372 12.989 -0.2871 -0.3603 -0.4738 37484TIP3 H177557 10.628 0.366 12.955 0.0907 -1.7191 0.6335 37484TIP3 H277558 10.522 0.285 13.026 -1.1711 0.5758 1.4641 37485TIP3 OH277559 4.771 6.849 10.419 0.3501 0.0842 -0.1604 37485TIP3 H177560 4.758 6.755 10.426 -0.6350 0.1102 -1.4119 37485TIP3 H277561 4.683 6.885 10.411 0.6873 1.1628 0.7150 37486TIP3 OH277562 7.920 12.146 0.476 -0.4192 -0.7793 0.5843 37486TIP3 H177563 7.874 12.222 0.512 1.8149 1.2257 -0.4639 37486TIP3 H277564 7.967 12.109 0.551 0.6171 0.5932 0.6530 37487TIP3 OH277565 3.483 11.950 5.711 -0.5922 -0.2101 0.1952 37487TIP3 H177566 3.483 11.999 5.793 -0.8019 0.7059 -0.3436 37487TIP3 H277567 3.560 11.892 5.718 -1.8100 -1.7222 1.9362 37488TIP3 OH277568 10.063 2.100 9.845 -0.0781 0.4494 0.3963 37488TIP3 H177569 10.039 2.190 9.865 1.7432 0.9910 0.3454 37488TIP3 H277570 10.002 2.047 9.896 -1.7013 1.6768 -0.1997 37489TIP3 OH277571 10.988 2.322 5.593 0.6913 0.0258 -0.3562 37489TIP3 H177572 10.922 2.363 5.649 2.3459 0.1315 1.6735 37489TIP3 H277573 11.004 2.237 5.635 -0.5126 -1.4545 -2.7434 37490TIP3 OH277574 7.849 7.725 12.617 0.2599 -0.4842 -0.6955 37490TIP3 H177575 7.882 7.699 12.703 0.0675 2.4868 0.4141 37490TIP3 H277576 7.923 7.768 12.574 -0.5554 1.2127 -0.4925 37491TIP3 OH277577 10.540 6.281 4.219 -0.7878 0.3676 -0.4557 37491TIP3 H177578 10.503 6.336 4.288 0.2911 1.7175 -0.9112 37491TIP3 H277579 10.598 6.221 4.265 -0.9737 0.4704 -0.0795 37492TIP3 OH277580 7.647 9.761 3.350 -0.7051 -0.0116 -0.3144 37492TIP3 H177581 7.682 9.849 3.335 -1.9773 0.7695 1.0281 37492TIP3 H277582 7.719 9.713 3.392 -0.1774 0.5350 -0.5844 37493TIP3 OH277583 2.485 1.738 2.719 0.6879 0.4624 0.2429 37493TIP3 H177584 2.411 1.764 2.665 -0.5819 -1.9765 0.6683 37493TIP3 H277585 2.558 1.729 2.657 0.0245 0.5859 -0.5677 37494TIP3 OH277586 6.370 5.708 13.148 0.4294 0.3042 0.1180 37494TIP3 H177587 6.409 5.621 13.145 -0.9538 -0.4442 1.6655 37494TIP3 H277588 6.281 5.693 13.180 -0.9071 1.9928 -2.5103 37495TIP3 OH277589 2.471 0.153 0.484 -0.3081 0.4443 -0.1400 37495TIP3 H177590 2.454 0.215 0.555 0.3933 2.3050 -1.4984 37495TIP3 H277591 2.441 0.069 0.517 -1.6489 1.5619 1.6733 37496TIP3 OH277592 8.478 0.866 12.187 -0.1996 -0.2174 0.3341 37496TIP3 H177593 8.552 0.850 12.246 -0.4328 0.2285 0.7594 37496TIP3 H277594 8.403 0.877 12.245 0.0173 3.0572 0.2113 37497TIP3 OH277595 1.814 7.261 12.625 -0.2813 0.1265 -0.5232 37497TIP3 H177596 1.751 7.193 12.600 0.0851 -0.0399 -1.0092 37497TIP3 H277597 1.812 7.324 12.553 -1.7174 1.4346 0.6023 37498TIP3 OH277598 8.485 10.352 12.761 0.1731 0.0660 0.6790 37498TIP3 H177599 8.512 10.263 12.782 1.3627 -0.2221 -1.7444 37498TIP3 H277600 8.566 10.398 12.740 -0.6415 0.9303 -0.7438 37499TIP3 OH277601 12.182 0.843 9.960 -0.0921 -0.1963 0.5563 37499TIP3 H177602 0.002 0.863 10.008 0.9222 -0.5042 -0.9623 37499TIP3 H277603 12.163 0.752 9.984 0.7511 -0.5504 -0.0701 37500TIP3 OH277604 1.524 1.004 4.480 0.9853 -0.2068 0.2330 37500TIP3 H177605 1.556 1.086 4.443 2.2811 -0.9976 -0.4814 37500TIP3 H277606 1.602 0.963 4.518 0.4830 -1.3539 0.0800 37501TIP3 OH277607 8.197 1.681 11.440 -0.1130 -0.5062 -0.1827 37501TIP3 H177608 8.257 1.687 11.515 0.4829 1.0335 -0.7366 37501TIP3 H277609 8.231 1.609 11.387 0.3377 -0.6314 0.2689 37502TIP3 OH277610 9.680 1.768 0.365 0.5764 0.2621 0.1418 37502TIP3 H177611 9.666 1.674 0.352 1.7113 0.0799 0.1855 37502TIP3 H277612 9.756 1.789 0.312 -1.0465 1.6655 -1.8319 37503TIP3 OH277613 5.193 8.167 10.406 0.3851 0.1573 -0.7363 37503TIP3 H177614 5.186 8.118 10.488 -2.0222 -3.0684 -2.6052 37503TIP3 H277615 5.144 8.248 10.421 -0.1733 -0.4627 0.9423 37504TIP3 OH277616 6.380 2.547 9.697 0.2976 0.2087 0.5443 37504TIP3 H177617 6.298 2.576 9.656 0.5218 -0.2532 -0.2557 37504TIP3 H277618 6.446 2.557 9.629 0.2412 -2.9177 -0.0962 37505TIP3 OH277619 11.264 9.314 10.168 0.3312 -0.9074 0.2419 37505TIP3 H177620 11.341 9.357 10.203 0.1818 0.0429 -0.5421 37505TIP3 H277621 11.205 9.304 10.243 0.0797 0.9286 0.3417 37506TIP3 OH277622 7.104 8.933 1.640 -0.5555 0.0282 -0.1193 37506TIP3 H177623 7.056 8.929 1.723 0.3999 -2.0487 0.3995 37506TIP3 H277624 7.185 8.884 1.657 0.1890 0.5426 -1.9544 37507TIP3 OH277625 8.728 4.775 1.124 -0.1407 -0.8252 -0.2280 37507TIP3 H177626 8.750 4.831 1.199 1.1964 -3.5015 1.5397 37507TIP3 H277627 8.769 4.816 1.049 0.8645 0.4960 1.0091 37508TIP3 OH277628 8.814 3.925 1.215 -0.1454 0.1503 -0.0060 37508TIP3 H177629 8.719 3.916 1.206 -0.1471 -0.4202 0.4747 37508TIP3 H277630 8.840 3.849 1.267 0.4117 0.9242 0.8794 37509TIP3 OH277631 10.255 3.943 5.141 0.2609 0.2088 0.1678 37509TIP3 H177632 10.297 3.927 5.225 0.2464 1.9152 0.5293 37509TIP3 H277633 10.170 3.900 5.148 -0.0454 0.9784 1.3193 37510TIP3 OH277634 5.005 7.559 12.236 0.0397 -0.3515 -0.0138 37510TIP3 H177635 4.912 7.579 12.228 -0.1417 -0.9660 0.4904 37510TIP3 H277636 5.037 7.620 12.303 -0.3402 -1.1365 0.9237 37511TIP3 OH277637 11.060 6.511 14.091 -0.1808 -0.0624 0.0500 37511TIP3 H177638 11.005 6.437 14.068 -0.3084 0.1717 -0.3999 37511TIP3 H277639 11.123 6.475 14.154 0.9687 -1.0103 -1.5884 37512TIP3 OH277640 6.383 0.713 4.420 0.3028 -0.0598 -0.3513 37512TIP3 H177641 6.393 0.663 4.339 -1.7525 0.7692 -1.1950 37512TIP3 H277642 6.300 0.684 4.457 0.7147 0.3182 0.9261 37513TIP3 OH277643 4.484 4.691 2.238 -0.0104 -0.4361 -0.7079 37513TIP3 H177644 4.561 4.717 2.288 -0.3943 -1.8290 0.6903 37513TIP3 H277645 4.464 4.767 2.184 0.5219 1.1162 1.1494 37514TIP3 OH277646 1.176 6.480 1.531 0.1026 -0.3046 -0.3202 37514TIP3 H177647 1.155 6.408 1.472 -2.7235 -0.5295 0.8046 37514TIP3 H277648 1.162 6.444 1.619 -0.5293 1.3523 0.2975 37515TIP3 OH277649 1.664 1.612 1.446 0.4076 0.3192 0.4141 37515TIP3 H177650 1.672 1.526 1.487 -1.1325 -0.0563 -0.0204 37515TIP3 H277651 1.669 1.674 1.519 0.3870 -0.1931 0.8558 37516TIP3 OH277652 4.939 6.403 12.479 -0.0698 -0.1211 -0.3674 37516TIP3 H177653 4.848 6.388 12.504 -0.4463 0.6437 -1.2120 37516TIP3 H277654 4.985 6.324 12.506 -1.5149 -1.7741 -2.4294 37517TIP3 OH277655 6.202 0.189 14.074 0.2115 -0.1691 0.4183 37517TIP3 H177656 6.277 0.241 14.044 -0.2711 0.0954 -0.3628 37517TIP3 H277657 6.234 0.099 14.074 0.3700 -0.1188 -0.4401 37518TIP3 OH277658 11.651 5.499 1.431 0.3623 -0.4501 -0.4611 37518TIP3 H177659 11.731 5.511 1.381 0.1477 0.8168 -0.5278 37518TIP3 H277660 11.592 5.451 1.372 -0.0446 1.3883 -1.6228 37519TIP3 OH277661 10.957 10.958 1.104 0.2747 -0.2019 0.7039 37519TIP3 H177662 10.947 11.038 1.156 -0.0806 -0.0840 0.4550 37519TIP3 H277663 10.884 10.960 1.043 -0.8543 -1.6255 1.9098 37520TIP3 OH277664 0.466 7.127 0.711 0.6006 -0.2128 0.4596 37520TIP3 H177665 0.370 7.126 0.702 0.6606 -0.9316 -0.2682 37520TIP3 H277666 0.484 7.202 0.767 -0.4574 -0.6636 1.4508 37521TIP3 OH277667 2.931 8.451 9.903 -0.4033 0.1834 0.3852 37521TIP3 H177668 2.837 8.435 9.896 -0.2757 -0.9922 1.1002 37521TIP3 H277669 2.968 8.416 9.822 -0.6934 1.7984 -0.4795 37522TIP3 OH277670 10.148 8.754 10.189 0.1480 -0.2668 -0.4324 37522TIP3 H177671 10.107 8.837 10.165 -1.4192 -1.4139 -2.0198 37522TIP3 H277672 10.240 8.777 10.205 -0.7478 2.1694 1.9033 37523TIP3 OH277673 11.602 4.165 12.211 0.2863 0.3932 -0.0224 37523TIP3 H177674 11.540 4.238 12.214 -0.7810 -0.4263 3.8726 37523TIP3 H277675 11.558 4.099 12.158 -1.6904 0.3310 1.5626 37524TIP3 OH277676 12.114 4.614 5.339 0.3438 1.2176 0.4425 37524TIP3 H177677 12.111 4.524 5.307 0.2819 0.2125 3.0527 37524TIP3 H277678 12.198 4.621 5.384 0.6361 2.6939 -0.2741 37525TIP3 OH277679 1.342 11.550 9.965 0.0062 -0.2407 1.0160 37525TIP3 H177680 1.400 11.616 10.002 -0.8565 1.0485 0.1669 37525TIP3 H277681 1.265 11.599 9.937 0.6864 -0.9649 -2.7469 37526TIP3 OH277682 3.633 11.808 3.370 0.1009 -0.1599 -0.3125 37526TIP3 H177683 3.654 11.745 3.439 1.4628 0.9635 0.3280 37526TIP3 H277684 3.717 11.844 3.343 -0.3752 -0.6547 -2.6912 37527TIP3 OH277685 9.028 7.838 9.533 0.5958 0.1415 0.0114 37527TIP3 H177686 9.102 7.779 9.525 -1.0433 -2.0150 -0.0829 37527TIP3 H277687 9.020 7.878 9.447 0.3520 -1.2864 -0.6578 37528TIP3 OH277688 5.970 0.038 10.198 0.1781 0.2391 -0.6298 37528TIP3 H177689 5.992 12.253 10.118 -0.4073 -0.0370 -0.6330 37528TIP3 H277690 5.983 0.131 10.177 -0.5741 0.2123 -1.2355 37529TIP3 OH277691 1.425 5.261 3.988 -0.2493 0.3440 -0.2887 37529TIP3 H177692 1.332 5.238 3.986 -0.5483 1.3705 0.9167 37529TIP3 H277693 1.465 5.197 4.046 -0.2366 0.0204 -0.6535 37530TIP3 OH277694 9.046 2.002 8.783 0.0353 0.3618 -0.0117 37530TIP3 H177695 9.038 1.935 8.715 1.4672 -0.6584 0.7617 37530TIP3 H277696 8.996 1.967 8.857 -0.2665 0.7506 -0.0310 37531TIP3 OH277697 0.888 7.718 10.815 0.1057 0.3363 0.0051 37531TIP3 H177698 0.977 7.685 10.805 0.0547 0.5416 -1.3267 37531TIP3 H277699 0.896 7.813 10.801 -0.5156 0.1713 -1.7724 37532TIP3 OH277700 0.339 1.585 11.276 -0.6129 -0.2174 1.0536 37532TIP3 H177701 0.299 1.672 11.278 -2.5165 -1.0510 1.7036 37532TIP3 H277702 0.300 1.543 11.199 1.8064 0.1033 -0.4708 37533TIP3 OH277703 3.629 2.488 0.978 0.0290 -0.2977 -0.0951 37533TIP3 H177704 3.548 2.442 0.998 -1.2264 -0.0936 -3.9382 37533TIP3 H277705 3.684 2.423 0.935 0.3424 0.4919 -0.9260 37534TIP3 OH277706 3.918 2.868 11.187 -0.2186 0.1040 0.3483 37534TIP3 H177707 3.853 2.849 11.119 -0.6275 -0.3133 0.8467 37534TIP3 H277708 3.964 2.945 11.154 -0.3752 -0.1199 -0.4253 37535TIP3 OH277709 0.791 7.814 3.922 -0.3597 0.2217 0.8942 37535TIP3 H177710 0.823 7.839 4.009 -0.6613 3.2146 0.2647 37535TIP3 H277711 0.697 7.835 3.924 -0.8957 -1.9135 0.5298 37536TIP3 OH277712 0.826 10.638 0.783 0.0993 0.0485 -0.5534 37536TIP3 H177713 0.735 10.632 0.755 -0.6529 -0.0502 1.7387 37536TIP3 H277714 0.877 10.621 0.703 -1.8749 -1.0752 -1.6422 37537TIP3 OH277715 3.594 8.679 10.311 -0.4674 -0.2997 -0.0645 37537TIP3 H177716 3.688 8.663 10.301 -0.3007 -0.8779 1.8665 37537TIP3 H277717 3.589 8.740 10.385 -1.5888 0.5216 -0.7913 37538TIP3 OH277718 8.193 3.039 13.399 0.8203 0.1169 0.4654 37538TIP3 H177719 8.188 2.946 13.419 1.0571 -0.2125 -0.9541 37538TIP3 H277720 8.236 3.077 13.475 -0.1455 -0.7685 1.4996 37539TIP3 OH277721 10.194 7.693 10.779 0.4915 0.2884 0.3825 37539TIP3 H177722 10.228 7.779 10.757 1.9161 -0.0631 1.0695 37539TIP3 H277723 10.105 7.709 10.810 0.6660 1.4847 0.2993 37540TIP3 OH277724 6.658 4.623 11.525 -0.1348 -0.0032 0.1601 37540TIP3 H177725 6.703 4.693 11.479 -0.9085 -0.1776 -0.8990 37540TIP3 H277726 6.602 4.582 11.459 -0.0424 -1.3304 0.8630 37541TIP3 OH277727 9.177 5.322 13.393 -0.3604 0.0088 -0.0095 37541TIP3 H177728 9.259 5.343 13.436 0.6778 2.7276 -2.9087 37541TIP3 H277729 9.202 5.265 13.320 -1.6520 -2.0935 1.0867 37542TIP3 OH277730 10.453 8.399 5.023 0.2217 0.1014 0.2233 37542TIP3 H177731 10.397 8.436 5.091 -0.1073 -0.3934 0.2251 37542TIP3 H277732 10.452 8.464 4.953 -1.0809 -0.3056 -0.1498 37543TIP3 OH277733 1.527 0.670 4.197 0.5196 0.2273 0.4399 37543TIP3 H177734 1.453 0.724 4.225 0.2881 -0.2703 0.8316 37543TIP3 H277735 1.492 0.616 4.126 0.8014 0.7146 -0.0782 37544TIP3 OH277736 5.058 11.073 4.131 -0.0005 -0.2898 0.0606 37544TIP3 H177737 5.140 11.122 4.136 0.1032 -0.4825 0.2630 37544TIP3 H277738 5.007 11.104 4.206 0.3077 -0.9240 0.5440 37545TIP3 OH277739 4.863 2.977 10.714 -0.2415 0.1866 -0.3124 37545TIP3 H177740 4.875 3.072 10.717 -1.7532 0.4558 -1.5041 37545TIP3 H277741 4.936 2.945 10.661 0.3328 0.6771 0.1847 37546TIP3 OH277742 4.785 3.112 9.763 0.5079 0.0578 -0.0291 37546TIP3 H177743 4.823 3.149 9.683 -0.4441 0.2541 -0.3931 37546TIP3 H277744 4.857 3.061 9.801 0.9952 0.0117 -0.9734 37547TIP3 OH277745 3.148 9.526 1.946 -0.3965 -0.1237 0.0316 37547TIP3 H177746 3.202 9.551 1.871 0.7854 -1.1705 0.5074 37547TIP3 H277747 3.178 9.581 2.017 -0.5220 -0.1389 0.0967 37548TIP3 OH277748 11.555 0.564 5.426 -0.4922 -0.0267 -0.5300 37548TIP3 H177749 11.651 0.566 5.430 -0.5044 1.1274 -0.1918 37548TIP3 H277750 11.533 0.474 5.406 0.6944 -0.1409 -1.3917 37549TIP3 OH277751 6.623 7.250 13.278 -0.5007 -0.4580 -0.1583 37549TIP3 H177752 6.531 7.278 13.270 -0.0477 0.8888 -0.9998 37549TIP3 H277753 6.623 7.160 13.246 -1.3881 -0.1642 -1.0625 37550TIP3 OH277754 5.832 11.925 11.570 -0.1354 0.1456 0.1450 37550TIP3 H177755 5.801 12.012 11.548 0.3742 -0.2014 -2.1493 37550TIP3 H277756 5.773 11.866 11.523 0.8348 -0.6650 -0.0810 37551TIP3 OH277757 4.186 3.135 11.211 -0.2038 -0.5554 0.1281 37551TIP3 H177758 4.252 3.148 11.143 -0.1419 0.4433 0.3640 37551TIP3 H277759 4.238 3.121 11.291 -0.2148 1.6298 0.5868 37552TIP3 OH277760 12.194 10.696 2.090 -0.2424 -0.1797 -0.1309 37552TIP3 H177761 12.125 10.631 2.077 0.8448 -1.2443 -0.7210 37552TIP3 H277762 12.194 10.748 2.009 0.4126 -0.9392 -0.6356 37553TIP3 OH277763 10.766 9.858 12.386 -0.2669 -0.1186 0.0901 37553TIP3 H177764 10.796 9.769 12.365 0.4568 -0.0037 0.6040 37553TIP3 H277765 10.690 9.871 12.329 -0.2260 -0.9671 -0.1840 37554TIP3 OH277766 10.696 12.212 10.017 0.6544 -0.2093 0.1902 37554TIP3 H177767 10.661 12.159 10.088 -0.9993 4.2977 3.2051 37554TIP3 H277768 10.788 12.226 10.040 0.2111 0.9428 1.3982 37555TIP3 OH277769 4.499 1.275 1.485 -0.1946 -0.3445 -0.2401 37555TIP3 H177770 4.419 1.223 1.472 -0.4223 0.0176 -0.2891 37555TIP3 H277771 4.563 1.235 1.424 0.0232 -1.3762 0.6289 37556TIP3 OH277772 2.129 1.501 5.269 0.0384 -0.0491 0.2876 37556TIP3 H177773 2.065 1.460 5.328 -0.1462 1.0241 0.8753 37556TIP3 H277774 2.164 1.429 5.217 1.5043 -1.3840 2.9131 37557TIP3 OH277775 2.634 8.425 12.345 0.4775 0.0789 -0.2569 37557TIP3 H177776 2.676 8.339 12.339 1.2299 0.3519 0.7762 37557TIP3 H277777 2.549 8.406 12.387 1.4223 0.0176 1.7756 37558TIP3 OH277778 4.790 6.504 2.517 0.0485 -0.2081 0.8289 37558TIP3 H177779 4.713 6.528 2.568 0.9797 0.6865 1.8645 37558TIP3 H277780 4.851 6.577 2.528 1.3326 -1.2044 0.6375 37559TIP3 OH277781 5.412 1.930 2.992 0.0507 -0.1223 0.0921 37559TIP3 H177782 5.339 1.927 2.930 -1.5591 -1.7762 1.9111 37559TIP3 H277783 5.378 1.979 3.067 0.5917 -1.2910 1.1474 37560TIP3 OH277784 11.479 9.901 12.345 0.2616 0.1273 -0.1255 37560TIP3 H177785 11.514 9.986 12.371 -1.3008 0.7002 0.2381 37560TIP3 H277786 11.506 9.891 12.253 -1.1605 1.9821 -0.8306 37561TIP3 OH277787 6.684 0.074 13.408 0.6639 -0.4992 0.1953 37561TIP3 H177788 6.773 0.089 13.440 0.8602 0.7880 -0.8963 37561TIP3 H277789 6.696 0.029 13.324 0.2898 -0.1248 -0.0593 37562TIP3 OH277790 11.303 8.516 1.048 -0.0764 -0.3541 -0.5495 37562TIP3 H177791 11.219 8.557 1.069 1.3729 2.8420 -0.3759 37562TIP3 H277792 11.343 8.497 1.133 0.6828 1.1813 -0.5336 37563TIP3 OH277793 0.103 0.047 3.868 -0.2408 0.4725 0.1778 37563TIP3 H177794 0.102 0.133 3.827 3.8391 0.3095 -0.7209 37563TIP3 H277795 0.073 12.249 3.799 -1.4263 0.9477 0.2559 37564TIP3 OH277796 8.686 10.755 4.448 -0.2599 -0.5994 0.1873 37564TIP3 H177797 8.722 10.841 4.425 -0.6474 -0.2077 0.9980 37564TIP3 H277798 8.708 10.699 4.374 0.9188 -0.0573 0.1034 37565TIP3 OH277799 0.681 8.236 2.434 0.0821 0.3393 -0.4256 37565TIP3 H177800 0.732 8.213 2.356 -0.7797 -1.5851 -0.4834 37565TIP3 H277801 0.695 8.330 2.445 1.4652 0.3612 -1.9892 37566TIP3 OH277802 5.926 9.631 12.169 -0.3946 0.5033 -1.0401 37566TIP3 H177803 5.970 9.704 12.125 -2.5461 2.7982 0.3673 37566TIP3 H277804 5.833 9.655 12.169 -1.2220 -2.3143 -0.5573 37567TIP3 OH277805 8.547 3.914 9.721 -0.6419 -0.4402 -0.0822 37567TIP3 H177806 8.522 4.005 9.740 -1.1403 -0.7335 0.7436 37567TIP3 H277807 8.474 3.862 9.756 -0.0251 -1.1909 0.1038 37568TIP3 OH277808 0.354 0.581 4.750 0.9033 0.1353 0.0863 37568TIP3 H177809 0.359 0.523 4.826 2.2317 -0.7916 -0.6592 37568TIP3 H277810 0.342 0.523 4.675 0.8744 0.9199 -0.5400 37569TIP3 OH277811 9.574 2.223 10.220 0.3066 0.0144 -0.5637 37569TIP3 H177812 9.543 2.152 10.276 1.2970 -0.3420 -0.4433 37569TIP3 H277813 9.599 2.179 10.138 0.5409 0.2815 -0.6357 37570TIP3 OH277814 0.692 2.015 9.414 0.3641 0.2382 -0.1225 37570TIP3 H177815 0.679 1.932 9.460 1.1212 0.1146 -0.1132 37570TIP3 H277816 0.700 1.990 9.322 1.2155 0.2290 -0.0499 37571TIP3 OH277817 0.917 1.010 11.306 0.2808 -0.1946 0.0465 37571TIP3 H177818 0.882 1.088 11.262 1.0339 -0.7406 -1.5900 37571TIP3 H277819 0.875 0.936 11.261 2.1983 -0.8072 -0.8119 37572TIP3 OH277820 3.501 10.845 9.489 -0.0606 -0.3424 -0.3594 37572TIP3 H177821 3.472 10.829 9.578 1.0513 0.8832 0.2635 37572TIP3 H277822 3.581 10.793 9.479 0.6228 0.6292 -0.1197 37573TIP3 OH277823 1.286 9.646 11.790 -0.5097 0.4248 0.3101 37573TIP3 H177824 1.302 9.668 11.699 -0.1929 1.8719 0.6882 37573TIP3 H277825 1.371 9.660 11.834 -1.1084 1.6570 1.1476 37574TIP3 OH277826 9.017 7.570 1.347 -0.0026 0.1996 -0.3613 37574TIP3 H177827 9.015 7.663 1.323 4.6122 0.7657 0.4593 37574TIP3 H277828 9.026 7.570 1.442 2.4411 -0.8457 -0.5224 37575TIP3 OH277829 9.003 9.718 8.874 -0.2678 0.2538 0.3092 37575TIP3 H177830 9.065 9.695 8.943 -0.6962 1.6946 1.2166 37575TIP3 H277831 9.033 9.803 8.842 -1.4951 0.7577 0.4474 37576TIP3 OH277832 7.452 4.566 11.506 -0.0328 -0.8016 0.2978 37576TIP3 H177833 7.451 4.611 11.422 0.2250 -2.1659 -0.4619 37576TIP3 H277834 7.369 4.518 11.508 0.4928 -1.7243 0.2835 37577TIP3 OH277835 1.256 5.879 14.058 -0.0786 -0.3583 0.4839 37577TIP3 H177836 1.349 5.860 14.066 0.1479 -0.7941 -2.1827 37577TIP3 H277837 1.224 5.815 13.994 -1.7803 0.9501 -0.0425 37578TIP3 OH277838 3.987 4.938 1.818 -0.5200 0.8766 0.2465 37578TIP3 H177839 4.000 5.025 1.780 0.8931 0.6255 0.0859 37578TIP3 H277840 3.912 4.902 1.772 -0.1241 1.3955 -0.8222 37579TIP3 OH277841 2.561 9.987 4.864 0.5321 -0.3659 0.1824 37579TIP3 H177842 2.592 9.897 4.880 1.0888 -0.5078 -1.4935 37579TIP3 H277843 2.466 9.977 4.850 0.4002 -0.5236 1.1471 37580TIP3 OH277844 10.797 7.864 4.256 -0.5717 -0.0487 -0.6013 37580TIP3 H177845 10.747 7.875 4.176 -2.5858 -0.2564 0.5564 37580TIP3 H277846 10.787 7.771 4.278 0.6869 -0.1929 -0.5386 37581TIP3 OH277847 1.598 4.802 4.128 0.2317 -0.0077 0.1148 37581TIP3 H177848 1.635 4.737 4.068 -1.4503 0.5982 -1.6710 37581TIP3 H277849 1.628 4.886 4.094 -0.5590 0.3343 0.2346 37582TIP3 OH277850 1.813 1.837 1.851 0.0526 0.4842 0.1809 37582TIP3 H177851 1.794 1.847 1.944 1.8529 -1.0386 0.7619 37582TIP3 H277852 1.874 1.908 1.831 1.5067 -0.5453 0.7819 37583TIP3 OH277853 11.136 8.836 0.206 -0.7067 -0.3600 0.0441 37583TIP3 H177854 11.070 8.901 0.178 0.5085 0.7331 -0.3965 37583TIP3 H277855 11.190 8.823 0.128 0.0953 -0.5979 0.6313 37584TIP3 OH277856 10.659 6.438 12.102 0.2734 -0.4809 0.6416 37584TIP3 H177857 10.725 6.457 12.035 -0.8680 1.4147 -0.0234 37584TIP3 H277858 10.689 6.486 12.179 -0.5306 0.7749 0.1956 37585TIP3 OH277859 11.227 9.303 0.646 0.0093 0.6946 0.4820 37585TIP3 H177860 11.284 9.265 0.578 -2.2424 -2.2288 0.0293 37585TIP3 H277861 11.219 9.233 0.711 -1.1309 1.9371 1.7269 37586TIP3 OH277862 0.163 11.960 3.275 0.1801 -0.3296 0.8036 37586TIP3 H177863 0.258 11.951 3.289 1.1655 2.0981 -2.8272 37586TIP3 H277864 0.147 11.919 3.190 -1.8974 -0.1124 1.0506 37587TIP3 OH277865 3.305 0.392 11.019 0.1226 -0.0382 0.2258 37587TIP3 H177866 3.274 0.390 11.109 1.2543 -1.0656 0.6243 37587TIP3 H277867 3.246 0.334 10.971 0.1383 -0.3088 0.5304 37588TIP3 OH277868 10.222 11.221 2.465 -0.2969 -0.4466 0.0824 37588TIP3 H177869 10.163 11.151 2.440 0.1468 -1.0365 0.6398 37588TIP3 H277870 10.174 11.272 2.530 -0.6393 -0.2004 -0.3631 37589TIP3 OH277871 2.379 4.393 3.037 0.4790 -0.3444 -0.6114 37589TIP3 H177872 2.309 4.419 2.978 -0.8382 -0.9843 0.6157 37589TIP3 H277873 2.352 4.307 3.070 2.2893 -1.0312 -0.7873 37590TIP3 OH277874 4.404 1.439 0.243 -0.3405 -0.6185 -0.2265 37590TIP3 H177875 4.450 1.435 0.327 2.0619 0.5079 -1.3761 37590TIP3 H277876 4.433 1.361 0.196 1.8283 0.8523 -1.5426 37591TIP3 OH277877 3.956 10.664 13.182 0.2771 -0.0664 0.0017 37591TIP3 H177878 3.937 10.741 13.236 -0.0649 -0.3262 0.2554 37591TIP3 H277879 3.894 10.597 13.212 0.5752 -0.4438 -0.2140 37592TIP3 OH277880 9.244 7.282 0.427 0.1277 0.2811 0.8778 37592TIP3 H177881 9.168 7.265 0.482 0.8637 -2.5179 1.2210 37592TIP3 H277882 9.310 7.317 0.487 -0.0498 0.1475 1.1528 37593TIP3 OH277883 7.371 6.836 6.246 -0.2159 -0.5927 -0.1972 37593TIP3 H177884 7.309 6.765 6.229 -0.3664 0.0324 -2.5844 37593TIP3 H277885 7.441 6.823 6.183 -0.2218 1.3407 -0.6750 37594TIP3 OH277886 11.717 0.402 10.669 0.4250 0.5521 -0.6354 37594TIP3 H177887 11.710 0.463 10.742 -0.3789 0.3415 -0.5357 37594TIP3 H277888 11.627 0.374 10.651 0.6780 0.1352 -1.3066 37595TIP3 OH277889 10.347 1.498 12.899 0.2129 0.4305 0.4608 37595TIP3 H177890 10.302 1.431 12.950 -0.5765 0.5402 -0.0610 37595TIP3 H277891 10.355 1.573 12.959 2.0815 -0.4539 1.4060 37596TIP3 OH277892 0.070 1.948 5.089 0.1016 -0.2639 0.2927 37596TIP3 H177893 12.245 1.990 5.100 -0.0765 -0.8913 1.5784 37596TIP3 H277894 0.086 1.905 5.173 1.9916 0.3955 0.3144 37597TIP3 OH277895 9.169 11.677 5.060 0.4745 -0.5384 0.5126 37597TIP3 H177896 9.206 11.644 5.142 0.5311 0.0695 0.7336 37597TIP3 H277897 9.239 11.728 5.020 0.4302 -0.7887 0.1038 37598TIP3 OH277898 4.875 4.732 11.269 -0.4912 0.1412 0.6720 37598TIP3 H177899 4.909 4.813 11.308 -0.0832 -0.8145 2.3672 37598TIP3 H277900 4.793 4.759 11.227 -1.2806 1.1450 2.7059 37599TIP3 OH277901 12.181 7.153 12.302 0.2206 -0.6745 -0.2363 37599TIP3 H177902 12.150 7.112 12.220 0.1406 1.6984 -1.4704 37599TIP3 H277903 12.119 7.123 12.368 0.1512 -2.4787 -1.0348 37600TIP3 OH277904 4.045 10.889 1.080 -0.3815 0.5227 -0.4214 37600TIP3 H177905 4.023 10.921 1.168 0.1445 0.4658 -0.2650 37600TIP3 H277906 3.964 10.898 1.030 -0.8657 -0.0417 0.2438 37601TIP3 OH277907 11.462 6.487 11.238 0.1142 0.2384 -0.2851 37601TIP3 H177908 11.552 6.471 11.265 0.1510 1.3856 0.3518 37601TIP3 H277909 11.456 6.450 11.150 1.3209 0.4998 -0.4963 37602TIP3 OH277910 10.526 0.878 8.935 0.0103 -0.2480 0.1784 37602TIP3 H177911 10.525 0.958 8.883 -2.7771 -0.3573 -0.0815 37602TIP3 H277912 10.500 0.809 8.874 1.8116 -1.3183 0.5345 37603TIP3 OH277913 5.974 5.251 4.185 0.0251 0.0401 0.8900 37603TIP3 H177914 6.032 5.248 4.261 1.1709 1.8216 0.1598 37603TIP3 H277915 5.917 5.326 4.201 -1.6309 -1.2287 1.2337 37604TIP3 OH277916 11.230 6.940 1.102 0.4034 -0.3291 -0.0106 37604TIP3 H177917 11.218 7.030 1.131 0.3506 -0.1212 -0.6550 37604TIP3 H277918 11.228 6.888 1.182 -1.4369 0.0293 0.2157 37605TIP3 OH277919 7.748 10.553 9.675 -0.2600 0.4521 -0.3414 37605TIP3 H177920 7.785 10.540 9.588 -0.8317 1.2758 -0.7251 37605TIP3 H277921 7.811 10.611 9.719 1.6384 -2.3764 0.9290 37606TIP3 OH277922 1.460 3.007 14.098 0.6192 0.3106 0.2679 37606TIP3 H177923 1.420 2.924 14.071 0.9360 0.7803 -1.8955 37606TIP3 H277924 1.483 3.050 14.015 1.7771 1.9218 1.3607 37607TIP3 OH277925 1.280 0.378 13.920 -0.8736 -0.2410 -0.3182 37607TIP3 H177926 1.336 0.300 13.926 0.4120 0.6044 -0.9385 37607TIP3 H277927 1.236 0.382 14.005 0.8929 -0.3029 0.6519 37608TIP3 OH277928 5.607 2.660 10.680 -0.7530 -0.1201 -0.8688 37608TIP3 H177929 5.618 2.692 10.770 2.2133 -0.3547 -1.0489 37608TIP3 H277930 5.571 2.735 10.632 -2.0971 0.0986 0.3936 37609TIP3 OH277931 10.128 9.605 13.857 0.5634 -0.1246 0.0406 37609TIP3 H177932 10.147 9.698 13.847 -0.2308 0.1738 1.0674 37609TIP3 H277933 10.039 9.595 13.825 0.2239 -0.2959 0.9980 37610TIP3 OH277934 0.477 7.862 9.528 0.4902 -0.3227 -0.0166 37610TIP3 H177935 0.483 7.942 9.581 3.0682 -0.3148 -0.1923 37610TIP3 H277936 0.383 7.851 9.512 0.0765 3.9913 -1.9616 37611TIP3 OH277937 3.923 6.910 2.287 -0.0677 -0.0819 -0.0238 37611TIP3 H177938 3.863 6.879 2.219 -0.5770 1.3234 -0.2579 37611TIP3 H277939 3.970 6.832 2.315 0.7491 -0.6243 -2.5628 37612TIP3 OH277940 6.610 9.287 9.342 -0.4844 0.4585 -0.1960 37612TIP3 H177941 6.609 9.381 9.325 -1.0553 0.4559 -0.2142 37612TIP3 H277942 6.650 9.278 9.429 1.6396 0.5377 -1.1097 37613TIP3 OH277943 10.311 4.908 12.044 -0.5731 -0.4666 0.1170 37613TIP3 H177944 10.327 4.861 12.126 1.2203 1.1996 0.8039 37613TIP3 H277945 10.295 4.998 12.071 -0.4082 0.0260 -1.3466 37614TIP3 OH277946 9.382 3.067 10.747 0.1943 -0.2879 -0.0283 37614TIP3 H177947 9.394 3.006 10.674 0.6603 0.3094 -0.4640 37614TIP3 H277948 9.440 3.140 10.726 1.2050 -0.6015 1.4993 37615TIP3 OH277949 8.940 0.782 2.979 -0.0367 -0.2529 0.1354 37615TIP3 H177950 8.932 0.769 2.884 -2.6495 -1.7724 0.4801 37615TIP3 H277951 8.892 0.863 2.996 -0.9475 -0.8293 0.3355 37616TIP3 OH277952 12.166 5.202 2.915 -0.1224 0.1405 0.1545 37616TIP3 H177953 12.130 5.238 2.834 -0.1163 -0.1236 0.0334 37616TIP3 H277954 12.089 5.192 2.972 -0.5181 -1.8958 -0.6542 37617TIP3 OH277955 6.375 6.662 13.444 -0.6133 -0.1202 -0.3737 37617TIP3 H177956 6.366 6.714 13.524 -1.0204 -1.4182 0.4648 37617TIP3 H277957 6.334 6.715 13.376 0.0094 1.1446 0.2091 37618TIP3 OH277958 3.286 1.673 0.276 0.2501 0.2404 0.3191 37618TIP3 H177959 3.288 1.620 0.197 -0.0805 1.1298 -0.3001 37618TIP3 H277960 3.252 1.614 0.344 -1.0086 -0.0780 -0.5563 37619TIP3 OH277961 12.010 7.584 11.159 0.2426 0.0570 -0.2041 37619TIP3 H177962 12.026 7.647 11.089 1.5286 -0.1433 -0.0987 37619TIP3 H277963 11.939 7.623 11.210 1.1681 1.5503 -0.0002 37620TIP3 OH277964 0.609 12.088 13.823 -0.1118 0.6190 0.9690 37620TIP3 H177965 0.616 12.024 13.894 -1.4799 0.5965 1.1133 37620TIP3 H277966 0.699 12.106 13.798 0.3342 -0.6462 1.5759 37621TIP3 OH277967 10.518 11.976 13.375 0.0787 0.3258 0.4456 37621TIP3 H177968 10.590 11.941 13.428 0.6145 0.2603 -0.3056 37621TIP3 H277969 10.481 11.899 13.332 -0.4995 0.3511 0.8900 37622TIP3 OH277970 4.227 3.189 10.202 -0.6258 -0.0913 0.2561 37622TIP3 H177971 4.201 3.192 10.294 -2.5965 3.8049 -0.2436 37622TIP3 H277972 4.316 3.224 10.201 -0.8783 0.5833 0.6604 37623TIP3 OH277973 8.498 10.077 2.909 0.3689 -0.0924 0.3508 37623TIP3 H177974 8.487 10.142 2.979 -0.7976 0.6738 -0.4939 37623TIP3 H277975 8.539 10.002 2.952 0.8102 0.8133 1.5785 37624TIP3 OH277976 0.664 2.069 11.211 -0.3599 -0.0595 0.2099 37624TIP3 H177977 0.703 2.154 11.229 0.4802 -0.9436 3.0043 37624TIP3 H277978 0.738 2.013 11.185 -0.8754 -0.0504 -1.4106 37625TIP3 OH277979 10.944 6.465 2.219 0.6787 -0.3443 -0.2207 37625TIP3 H177980 11.032 6.436 2.195 1.7982 1.1223 1.8540 37625TIP3 H277981 10.958 6.538 2.279 -1.9594 -0.2624 0.4044 37626TIP3 OH277982 4.409 10.464 0.354 0.2430 -0.8602 -0.7553 37626TIP3 H177983 4.317 10.486 0.370 0.1925 -0.8352 -1.0842 37626TIP3 H277984 4.431 10.404 0.425 0.7487 1.1933 0.9088 37627TIP3 OH277985 9.634 8.134 13.998 0.2502 -0.1642 -0.3735 37627TIP3 H177986 9.727 8.131 14.020 0.1875 -0.4054 -0.1439 37627TIP3 H277987 9.621 8.062 13.937 -0.1811 -1.3881 1.1053 37628TIP3 OH277988 6.580 4.863 4.899 -0.2819 -0.5297 -0.5286 37628TIP3 H177989 6.558 4.927 4.967 0.4627 -0.0260 -0.7635 37628TIP3 H277990 6.502 4.859 4.843 -0.6916 -0.5480 0.0344 37629TIP3 OH277991 12.114 7.500 6.174 0.3657 0.7281 -0.3181 37629TIP3 H177992 12.064 7.419 6.178 2.7827 -0.9019 -1.1037 37629TIP3 H277993 12.071 7.552 6.106 -0.2044 -0.6315 -1.0221 37630TIP3 OH277994 7.568 0.513 13.151 -0.4817 0.9186 0.3826 37630TIP3 H177995 7.487 0.553 13.122 -0.0527 1.4830 -0.0618 37630TIP3 H277996 7.555 0.419 13.140 -0.1887 1.1004 -2.0927 37631TIP3 OH277997 4.583 10.718 0.642 -0.5155 0.7550 0.0874 37631TIP3 H177998 4.632 10.687 0.566 -1.1519 0.8797 -0.3774 37631TIP3 H277999 4.590 10.813 0.639 -3.3630 1.0129 -1.7836 37632TIP3 OH278000 1.387 8.146 0.741 0.0117 0.5482 -0.3222 37632TIP3 H178001 1.475 8.109 0.730 0.0397 -0.2421 1.9922 37632TIP3 H278002 1.331 8.092 0.684 0.6526 -0.6475 0.1360 37633TIP3 OH278003 5.616 12.022 1.689 0.1266 0.1094 -0.6906 37633TIP3 H178004 5.569 11.969 1.752 1.7276 -0.9037 -0.2944 37633TIP3 H278005 5.548 12.055 1.629 -1.0422 -1.3479 -0.2146 37634TIP3 OH278006 5.994 10.034 11.086 0.1941 -0.1447 0.2849 37634TIP3 H178007 5.919 10.093 11.082 0.3561 0.0267 -0.4515 37634TIP3 H278008 5.977 9.978 11.162 -0.6896 -0.1311 0.1055 37635TIP3 OH278009 3.298 10.530 1.747 -0.3089 0.5042 0.4051 37635TIP3 H178010 3.389 10.557 1.757 -0.0214 -0.3608 0.2617 37635TIP3 H278011 3.290 10.504 1.655 -0.7789 0.8324 0.3487 37636TIP3 OH278012 2.701 4.580 10.223 0.1187 0.0310 0.1662 37636TIP3 H178013 2.649 4.511 10.264 -0.6986 0.3460 -0.3127 37636TIP3 H278014 2.682 4.658 10.276 0.2480 0.1084 0.0982 37637TIP3 OH278015 8.335 1.608 1.692 0.8030 0.4704 -0.0821 37637TIP3 H178016 8.286 1.593 1.611 0.9417 2.4868 -0.5935 37637TIP3 H278017 8.403 1.541 1.691 0.7956 0.4463 -1.6488 37638TIP3 OH278018 10.248 7.950 9.802 0.9345 -0.4437 0.1777 37638TIP3 H178019 10.193 7.890 9.751 -0.3912 0.6815 0.2222 37638TIP3 H278020 10.187 7.994 9.861 1.8545 0.9987 0.0923 37639TIP3 OH278021 8.422 3.230 10.317 0.0470 0.1074 0.2742 37639TIP3 H178022 8.387 3.141 10.323 1.5175 -0.5080 0.0791 37639TIP3 H278023 8.366 3.274 10.253 1.2080 -1.6566 -2.1099 37640TIP3 OH278024 9.926 6.891 11.558 0.0738 0.5737 0.2694 37640TIP3 H178025 9.892 6.898 11.469 1.0932 -0.6520 -0.2548 37640TIP3 H278026 9.849 6.873 11.613 -0.2518 -1.7756 -0.8166 37641TIP3 OH278027 6.987 9.428 12.540 -0.0310 -0.0010 -1.1191 37641TIP3 H178028 7.061 9.438 12.600 0.1589 -0.4558 -1.2737 37641TIP3 H278029 6.939 9.352 12.574 -0.6518 0.5368 -0.7844 37642TIP3 OH278030 8.027 4.135 4.498 -0.8311 -0.0681 0.0082 37642TIP3 H178031 8.028 4.123 4.593 -1.9595 0.7252 0.1388 37642TIP3 H278032 8.037 4.229 4.485 0.8730 -0.3155 -0.7339 37643TIP3 OH278033 9.687 9.869 8.918 0.0905 0.1523 0.0940 37643TIP3 H178034 9.605 9.895 8.876 0.1989 0.0405 -0.1847 37643TIP3 H278035 9.755 9.907 8.863 0.2259 0.4551 0.4593 37644TIP3 OH278036 3.570 10.573 2.691 -0.2141 -0.1057 -0.4722 37644TIP3 H178037 3.506 10.585 2.762 -0.3606 1.5114 -0.8553 37644TIP3 H278038 3.517 10.543 2.617 -0.2562 -0.4988 -0.2873 37645TIP3 OH278039 9.124 7.993 12.542 0.4064 -0.3672 -0.2377 37645TIP3 H178040 9.083 7.990 12.455 -1.2239 3.1462 0.2167 37645TIP3 H278041 9.058 7.956 12.601 1.1574 -1.9254 -0.3256 37646TIP3 OH278042 6.067 1.840 13.362 -0.1929 0.1328 1.1042 37646TIP3 H178043 6.053 1.752 13.326 0.7323 0.0310 0.9450 37646TIP3 H278044 6.097 1.891 13.287 -0.3026 0.4685 1.2907 37647TIP3 OH278045 10.362 2.012 3.823 0.2985 0.3421 0.5805 37647TIP3 H178046 10.290 2.060 3.864 -1.2862 -0.6391 -0.9031 37647TIP3 H278047 10.385 1.944 3.887 -1.4148 -0.5100 0.3639 37648TIP3 OH278048 1.756 7.443 9.552 0.2993 -0.0389 -0.1972 37648TIP3 H178049 1.777 7.391 9.630 -0.0684 -2.6213 -1.7028 37648TIP3 H278050 1.665 7.470 9.565 0.5176 0.3477 0.6342 37649TIP3 OH278051 8.394 2.166 4.819 0.4408 0.2978 -0.3497 37649TIP3 H178052 8.317 2.119 4.787 0.4788 -0.3598 0.4766 37649TIP3 H278053 8.468 2.110 4.796 0.3864 -0.8380 1.8614 37650TIP3 OH278054 9.167 3.213 2.779 -0.2225 -0.5589 0.1164 37650TIP3 H178055 9.228 3.160 2.727 1.7480 0.4253 1.3234 37650TIP3 H278056 9.166 3.298 2.734 -1.7178 -0.9278 -0.6003 37651TIP3 OH278057 2.262 3.411 3.240 0.5656 -0.2489 -0.1520 37651TIP3 H178058 2.186 3.459 3.274 0.6612 -1.4697 1.9654 37651TIP3 H278059 2.337 3.450 3.285 0.9373 -0.6245 -0.4345 37652TIP3 OH278060 12.096 11.760 11.590 0.0176 0.1296 0.1569 37652TIP3 H178061 12.081 11.692 11.655 0.0993 1.3211 1.4581 37652TIP3 H278062 12.068 11.841 11.632 0.4606 0.9956 -1.1396 37653TIP3 OH278063 8.134 9.218 3.682 0.1471 -0.1603 -0.3557 37653TIP3 H178064 8.155 9.178 3.766 0.0261 -1.2764 -0.8263 37653TIP3 H278065 8.048 9.183 3.659 -0.8602 1.8838 0.0715 37654TIP3 OH278066 1.916 0.870 13.697 -0.8112 0.1170 0.2658 37654TIP3 H178067 1.938 0.857 13.605 -2.7919 0.5413 -0.3003 37654TIP3 H278068 1.909 0.781 13.733 -2.1412 -0.1377 -0.5487 37655TIP3 OH278069 0.323 11.334 3.056 0.6826 -0.6514 0.1911 37655TIP3 H178070 0.313 11.387 3.135 0.0431 0.8100 -0.8160 37655TIP3 H278071 0.286 11.249 3.079 -0.8262 0.1961 1.0336 37656TIP3 OH278072 9.714 10.785 11.171 0.1914 0.2404 0.6717 37656TIP3 H178073 9.650 10.736 11.223 -1.3434 -1.2968 -2.3387 37656TIP3 H278074 9.785 10.805 11.231 -0.9311 -2.2791 3.0353 37657TIP3 OH278075 9.236 4.691 2.974 -0.6157 0.5266 -0.2418 37657TIP3 H178076 9.264 4.666 3.062 -2.9434 -0.7650 0.2203 37657TIP3 H278077 9.158 4.745 2.988 -0.4185 1.1643 -1.4895 37658TIP3 OH278078 6.513 6.146 2.609 -0.1185 0.4529 0.0954 37658TIP3 H178079 6.426 6.143 2.568 0.2149 -0.5153 -0.5622 37658TIP3 H278080 6.505 6.087 2.684 -0.5105 1.6592 1.0258 37659TIP3 OH278081 11.541 4.744 4.540 -0.1114 0.5759 0.0044 37659TIP3 H178082 11.629 4.721 4.569 -0.6444 -1.5556 0.0769 37659TIP3 H278083 11.551 4.765 4.447 0.4618 0.3762 0.0186 37660TIP3 OH278084 11.895 7.981 9.437 -0.7444 -0.2340 -0.2831 37660TIP3 H178085 11.859 8.066 9.463 -0.9234 -0.7165 1.1503 37660TIP3 H278086 11.829 7.943 9.380 -1.0853 0.2066 -0.1855 37661TIP3 OH278087 11.684 2.854 13.225 -0.5004 -0.1378 -0.3063 37661TIP3 H178088 11.766 2.845 13.273 -0.6560 0.2206 0.0293 37661TIP3 H278089 11.710 2.852 13.133 -0.2381 -1.1772 -0.2213 37662TIP3 OH278090 8.037 2.097 1.371 -0.8155 -0.0589 -0.5448 37662TIP3 H178091 8.121 2.142 1.363 -1.2691 0.7252 -1.0684 37662TIP3 H278092 8.049 2.013 1.327 -0.0683 -0.3029 0.1047 37663TIP3 OH278093 8.500 4.494 10.174 0.2085 0.4179 0.2189 37663TIP3 H178094 8.474 4.410 10.137 -0.5151 0.5991 0.3012 37663TIP3 H278095 8.433 4.556 10.144 -0.0585 0.6839 1.3040 37664TIP3 OH278096 11.556 0.362 3.339 -0.4664 0.3372 0.3587 37664TIP3 H178097 11.533 0.455 3.339 -2.1153 -0.0191 -1.0845 37664TIP3 H278098 11.596 0.347 3.254 -2.4519 -0.7286 -0.4507 37665TIP3 OH278099 3.540 10.406 4.721 0.6090 -0.1767 -0.0391 37665TIP3 H178100 3.607 10.408 4.653 0.3382 -0.6274 -0.3200 37665TIP3 H278101 3.540 10.494 4.757 1.6197 -0.2587 0.2209 37666TIP3 OH278102 1.727 4.039 10.443 -0.0954 0.7245 0.0308 37666TIP3 H178103 1.724 4.125 10.400 -1.0006 0.9210 0.4598 37666TIP3 H278104 1.637 4.007 10.438 0.1257 0.0432 0.3633 37667TIP3 OH278105 2.611 9.603 1.700 -0.5394 0.1372 0.1320 37667TIP3 H178106 2.571 9.589 1.787 0.2201 -1.8406 0.2192 37667TIP3 H278107 2.536 9.620 1.643 -1.1766 0.1091 0.9235 37668TIP3 OH278108 10.357 1.527 3.901 0.5321 -0.0972 -0.0439 37668TIP3 H178109 10.343 1.441 3.939 0.2842 -0.1747 -0.3125 37668TIP3 H278110 10.451 1.531 3.883 0.8755 0.3861 1.6722 37669TIP3 OH278111 4.529 3.308 3.384 0.3846 0.3734 -0.1822 37669TIP3 H178112 4.583 3.323 3.462 -2.2294 0.0392 1.8299 37669TIP3 H278113 4.503 3.216 3.390 0.0152 0.3722 -1.4177 37670TIP3 OH278114 7.679 8.471 12.315 -0.1619 0.0728 0.1652 37670TIP3 H178115 7.713 8.412 12.382 1.2282 -0.1407 -0.7023 37670TIP3 H278116 7.608 8.421 12.273 1.0814 -1.0685 -0.6518 37671TIP3 OH278117 10.514 9.385 0.785 -0.2182 0.6679 0.3384 37671TIP3 H178118 10.588 9.442 0.804 -0.0115 -0.3660 3.1334 37671TIP3 H278119 10.554 9.305 0.749 -0.1712 0.8846 -0.0914 37672TIP3 OH278120 5.740 3.550 0.577 0.3107 -0.0319 0.1393 37672TIP3 H178121 5.686 3.505 0.641 -0.6466 1.1289 0.1810 37672TIP3 H278122 5.824 3.505 0.580 -0.7805 -2.2010 -0.2742 37673TIP3 OH278123 2.348 0.333 2.621 0.8778 0.2047 0.6723 37673TIP3 H178124 2.340 0.257 2.678 -1.7740 1.4064 2.1165 37673TIP3 H278125 2.272 0.328 2.563 0.2198 2.0350 1.2774 37674TIP3 OH278126 8.269 8.546 3.785 0.1766 -0.2563 0.3217 37674TIP3 H178127 8.296 8.567 3.874 -0.1141 0.5712 0.2223 37674TIP3 H278128 8.243 8.630 3.747 -0.8728 -0.7719 -0.1481 37675TIP3 OH278129 3.409 8.376 11.891 0.1260 -0.2616 0.1776 37675TIP3 H178130 3.463 8.413 11.821 3.6468 0.2572 2.8671 37675TIP3 H278131 3.425 8.282 11.887 0.9309 -0.1548 0.6921 37676TIP3 OH278132 2.868 4.163 0.995 -0.1730 0.2274 0.7145 37676TIP3 H178133 2.839 4.180 0.905 1.3589 1.5840 0.4355 37676TIP3 H278134 2.892 4.249 1.030 2.5120 -0.6189 1.2110 37677TIP3 OH278135 9.175 11.323 3.893 0.2331 0.1535 0.7624 37677TIP3 H178136 9.093 11.361 3.863 0.7001 -0.1488 -1.0071 37677TIP3 H278137 9.243 11.381 3.859 0.7767 1.7594 4.1879 37678TIP3 OH278138 10.053 10.028 1.788 -0.0443 0.0865 -0.1957 37678TIP3 H178139 10.138 10.067 1.812 0.4893 -0.7580 -0.6723 37678TIP3 H278140 10.045 10.045 1.694 -0.8943 1.0497 0.0271 37679TIP3 OH278141 5.608 6.801 3.693 0.0520 0.3340 0.5007 37679TIP3 H178142 5.681 6.831 3.639 0.2830 2.6210 1.9622 37679TIP3 H278143 5.540 6.775 3.630 0.7524 1.7464 -0.8994 37680TIP3 OH278144 5.591 8.457 3.068 -0.1926 -0.1824 -0.1584 37680TIP3 H178145 5.573 8.525 3.004 -2.8607 -0.4486 0.1964 37680TIP3 H278146 5.624 8.383 3.017 0.9731 0.7267 -0.7557 37681TIP3 OH278147 10.385 10.462 10.878 -0.4517 0.3714 0.2087 37681TIP3 H178148 10.296 10.474 10.843 -1.0221 -1.3927 0.9461 37681TIP3 H278149 10.441 10.511 10.817 -1.9886 2.2518 0.2305 37682TIP3 OH278150 10.000 5.282 14.153 0.0749 -0.1463 -0.3981 37682TIP3 H178151 10.046 5.366 14.157 0.0343 -0.1452 0.2124 37682TIP3 H278152 10.042 5.228 14.221 -1.3807 0.1562 0.8176 37683TIP3 OH278153 4.676 2.905 9.396 0.1867 0.1117 0.0905 37683TIP3 H178154 4.703 2.859 9.316 -0.6684 -0.4017 0.0813 37683TIP3 H278155 4.756 2.914 9.447 0.8738 0.9835 -1.0825 37684TIP3 OH278156 10.013 2.789 4.722 -0.5505 0.4379 -0.3175 37684TIP3 H178157 9.998 2.759 4.812 1.0812 1.8618 0.4813 37684TIP3 H278158 10.021 2.708 4.671 -2.4809 -0.4030 0.5863 37685TIP3 OH278159 9.274 4.205 11.792 -0.2467 0.5670 0.4067 37685TIP3 H178160 9.368 4.189 11.785 -0.0713 1.8583 -0.4991 37685TIP3 H278161 9.233 4.127 11.753 0.4067 -0.3633 1.5346 37686TIP3 OH278162 10.641 4.536 13.276 -0.2258 -0.3157 0.7224 37686TIP3 H178163 10.628 4.562 13.368 0.1231 -0.7496 0.9018 37686TIP3 H278164 10.602 4.448 13.271 2.4809 -1.6629 1.2735 37687TIP3 OH278165 4.759 11.245 1.969 -0.2214 -0.4253 0.3021 37687TIP3 H178166 4.753 11.176 2.034 -0.7779 1.4552 2.3461 37687TIP3 H278167 4.849 11.278 1.976 -0.7910 0.9749 1.4660 37688TIP3 OH278168 9.377 6.503 0.255 -0.3681 -0.0172 -0.2118 37688TIP3 H178169 9.392 6.568 0.323 0.3267 -0.6172 0.2299 37688TIP3 H278170 9.428 6.427 0.284 -1.0287 -0.6926 -0.7979 37689TIP3 OH278171 2.930 0.159 11.773 0.0837 -0.1022 0.1096 37689TIP3 H178172 2.927 0.184 11.680 1.0823 -3.6598 -1.0299 37689TIP3 H278173 2.866 0.088 11.781 -0.2345 0.3624 2.2789 37690TIP3 OH278174 5.096 10.895 11.279 -0.0993 0.2056 0.2596 37690TIP3 H178175 5.092 10.890 11.374 -2.3443 0.1639 0.2336 37690TIP3 H278176 5.189 10.899 11.258 0.4237 0.7923 2.4740 37691TIP3 OH278177 4.255 3.022 13.298 -0.6901 -0.3221 0.0549 37691TIP3 H178178 4.337 2.979 13.274 1.1552 1.4956 2.6763 37691TIP3 H278179 4.261 3.109 13.258 -1.5856 -0.3287 -0.1139 37692TIP3 OH278180 3.984 10.894 10.440 0.0580 -0.2433 -0.9108 37692TIP3 H178181 3.894 10.925 10.443 0.4953 1.1597 -1.5569 37692TIP3 H278182 4.015 10.917 10.352 1.5982 0.9779 -0.1083 37693TIP3 OH278183 0.860 10.751 9.883 -0.1799 0.1250 0.1766 37693TIP3 H178184 0.932 10.754 9.820 -0.2484 -2.5906 -0.1266 37693TIP3 H278185 0.884 10.817 9.948 1.7585 0.4377 -0.7651 37694TIP3 OH278186 0.445 2.352 5.218 -0.8147 -0.0856 -0.5410 37694TIP3 H178187 0.396 2.282 5.262 0.1741 -1.4329 -1.4913 37694TIP3 H278188 0.519 2.370 5.276 -0.5539 -0.5248 -0.7253 37695TIP3 OH278189 11.270 11.335 9.901 -0.0093 -0.5852 0.2062 37695TIP3 H178190 11.280 11.386 9.981 0.2593 0.2970 -0.3698 37695TIP3 H278191 11.346 11.278 9.899 2.3317 2.2586 -1.4106 37696TIP3 OH278192 4.878 4.934 11.492 -0.0936 -0.6635 0.0199 37696TIP3 H178193 4.831 4.959 11.412 0.2753 0.4282 0.1367 37696TIP3 H278194 4.818 4.955 11.563 -0.7768 -2.4322 0.0334 37697TIP3 OH278195 7.905 0.807 2.550 0.1579 -0.1217 0.5170 37697TIP3 H178196 7.940 0.752 2.480 1.4276 0.4564 0.6786 37697TIP3 H278197 7.906 0.752 2.628 -0.3259 -0.4496 0.2965 37698TIP3 OH278198 2.408 7.861 10.124 -0.0767 -0.0308 0.5818 37698TIP3 H178199 2.317 7.869 10.153 0.1523 0.8169 1.1154 37698TIP3 H278200 2.408 7.895 10.035 -0.3879 -0.5661 0.3769 37699TIP3 OH278201 9.225 6.446 9.693 -0.3207 -0.2171 -0.1674 37699TIP3 H178202 9.153 6.483 9.642 0.5900 1.0156 -0.6074 37699TIP3 H278203 9.186 6.371 9.739 -1.5213 -0.4251 -1.4725 37700TIP3 OH278204 3.120 11.529 9.278 0.1668 0.1874 0.1623 37700TIP3 H178205 3.123 11.452 9.220 1.3614 0.3894 -0.0660 37700TIP3 H278206 3.065 11.591 9.232 0.4464 0.0375 -0.3925 37701TIP3 OH278207 10.311 2.408 2.906 -0.1730 -0.1730 0.0685 37701TIP3 H178208 10.378 2.423 2.840 -0.6747 -1.3013 -0.7256 37701TIP3 H278209 10.236 2.374 2.857 0.1667 -3.1724 1.4304 37702TIP3 OH278210 10.993 3.400 5.318 -0.5334 -0.2159 -0.7783 37702TIP3 H178211 10.980 3.399 5.413 -1.6086 0.4444 -0.8995 37702TIP3 H278212 11.022 3.490 5.300 -0.9173 -0.1616 -1.1363 37703TIP3 OH278213 3.873 11.993 11.907 0.5647 0.2755 -0.0348 37703TIP3 H178214 3.830 12.024 11.828 2.5095 -1.1225 -1.7474 37703TIP3 H278215 3.844 11.902 11.916 1.7024 -0.1041 -0.1416 37704TIP3 OH278216 9.644 10.182 13.298 0.5140 0.0864 -0.3507 37704TIP3 H178217 9.647 10.200 13.392 1.8914 -0.7520 -0.2109 37704TIP3 H278218 9.736 10.168 13.273 -0.0123 -2.1711 -1.3065 37705TIP3 OH278219 12.228 4.662 1.990 -0.0027 0.4499 -0.0997 37705TIP3 H178220 0.046 4.680 1.939 1.4418 -0.3580 1.6952 37705TIP3 H278221 12.188 4.587 1.947 0.0023 1.0688 -1.2218 37706TIP3 OH278222 2.925 0.247 9.865 -0.2061 -0.0103 0.2511 37706TIP3 H178223 2.903 0.200 9.784 -1.1631 0.3806 0.2692 37706TIP3 H278224 2.879 0.330 9.857 -0.8271 -0.2108 1.4635 37707TIP3 OH278225 5.920 0.828 0.191 0.4613 -0.1463 -0.3458 37707TIP3 H178226 5.911 0.918 0.159 2.8301 -0.5652 -2.5379 37707TIP3 H278227 5.950 0.837 0.281 -1.5019 1.1626 0.2560 37708TIP3 OH278228 10.398 4.115 4.261 -0.2596 -0.2548 -0.1046 37708TIP3 H178229 10.451 4.054 4.210 -0.1856 -0.3842 0.1228 37708TIP3 H278230 10.434 4.201 4.241 0.2031 -0.3627 0.2413 37709TIP3 OH278231 7.532 0.347 9.459 0.2208 -0.2857 -0.0261 37709TIP3 H178232 7.600 0.393 9.410 -0.2511 -0.3570 -0.7706 37709TIP3 H278233 7.514 0.269 9.406 1.5149 -1.7473 1.5515 37710TIP3 OH278234 9.470 3.539 11.282 0.4202 0.0293 -0.0944 37710TIP3 H178235 9.472 3.461 11.338 -0.6112 -1.0059 -1.4339 37710TIP3 H278236 9.533 3.519 11.212 -0.2202 0.1654 -0.7161 37711TIP3 OH278237 10.017 12.041 2.897 0.0890 0.1534 0.3524 37711TIP3 H178238 10.050 12.048 2.807 -1.2905 -0.4706 -0.2257 37711TIP3 H278239 10.015 12.132 2.928 0.3311 0.4076 -0.3462 37712TIP3 OH278240 12.106 1.218 1.574 0.1641 0.8235 -0.5517 37712TIP3 H178241 12.171 1.160 1.534 0.8610 0.1524 1.4206 37712TIP3 H278242 12.054 1.250 1.501 0.9650 -0.8107 -1.8997 37713TIP3 OH278243 7.469 0.581 2.201 0.3431 -0.0932 -0.2491 37713TIP3 H178244 7.511 0.651 2.251 -1.6880 0.9434 0.1221 37713TIP3 H278245 7.468 0.506 2.260 1.4884 -0.1049 -0.2221 37714TIP3 OH278246 9.370 9.246 0.463 0.7697 -0.7457 0.2935 37714TIP3 H178247 9.282 9.213 0.450 0.6254 0.2401 -1.6406 37714TIP3 H278248 9.426 9.188 0.411 1.1042 -0.6274 0.5119 37715TIP3 OH278249 9.129 0.016 12.924 0.1538 -0.4168 -0.0861 37715TIP3 H178250 9.156 12.199 12.874 -0.7743 -1.8178 1.4883 37715TIP3 H278251 9.203 0.034 12.982 0.3417 -0.1587 -0.4023 37716TIP3 OH278252 4.492 6.850 13.330 -0.2407 0.2352 0.6268 37716TIP3 H178253 4.470 6.785 13.263 0.5031 -0.8809 1.4235 37716TIP3 H278254 4.572 6.816 13.371 -1.9887 -0.5122 3.7823 37717TIP3 OH278255 4.358 4.991 3.438 0.3194 -0.2347 0.4043 37717TIP3 H178256 4.361 4.907 3.392 0.1894 -0.9320 1.5966 37717TIP3 H278257 4.421 4.981 3.509 -1.5295 -0.3609 2.1453 37718TIP3 OH278258 9.970 9.880 13.330 -0.4236 0.3091 0.2147 37718TIP3 H178259 10.061 9.904 13.313 -0.4136 1.1147 1.3237 37718TIP3 H278260 9.967 9.785 13.314 -0.0028 0.6554 -2.2784 37719TIP3 OH278261 2.837 12.225 1.853 -0.2261 -0.7469 0.0963 37719TIP3 H178262 2.889 0.041 1.829 -0.2394 -0.2825 1.5166 37719TIP3 H278263 2.854 12.163 1.782 0.7913 0.0894 -0.4231 37720TIP3 OH278264 11.882 4.435 4.669 0.6371 0.1870 -0.4304 37720TIP3 H178265 11.856 4.414 4.579 -0.7539 -0.1713 0.0191 37720TIP3 H278266 11.864 4.354 4.718 -0.5071 0.9861 0.5195 37721TIP3 OH278267 7.328 4.243 10.647 -0.2503 0.0787 -0.3017 37721TIP3 H178268 7.256 4.183 10.627 1.6425 -1.9377 -1.5538 37721TIP3 H278269 7.323 4.310 10.579 -0.5743 -0.4033 -0.7589 37722TIP3 OH278270 4.895 9.304 10.959 0.2812 0.2958 -0.0724 37722TIP3 H178271 4.855 9.279 10.876 1.6250 -0.2088 -0.5921 37722TIP3 H278272 4.923 9.395 10.946 -1.0520 0.8087 0.4523 37723TIP3 OH278273 0.764 8.623 9.841 0.0872 0.3130 -0.2360 37723TIP3 H178274 0.708 8.550 9.816 1.0574 -0.1602 -1.1171 37723TIP3 H278275 0.743 8.640 9.933 -0.5631 -0.6945 -0.1893 37724TIP3 OH278276 1.264 2.230 13.223 -0.0828 -0.2950 -0.6712 37724TIP3 H178277 1.233 2.255 13.310 -2.5437 -0.4266 -1.4294 37724TIP3 H278278 1.353 2.266 13.218 -0.4767 1.1203 1.2688 37725TIP3 OH278279 8.382 8.492 12.214 0.0630 0.9106 0.2929 37725TIP3 H178280 8.424 8.410 12.188 -1.2621 -0.1808 1.4339 37725TIP3 H278281 8.310 8.501 12.152 0.2435 1.2567 0.1326 37726TIP3 OH278282 4.487 9.317 2.893 -0.2711 0.3605 -0.0467 37726TIP3 H178283 4.551 9.366 2.946 0.0182 -0.6020 0.5226 37726TIP3 H278284 4.529 9.306 2.808 0.0628 0.2652 0.1310 37727TIP3 OH278285 5.056 4.449 0.277 -0.4518 0.0845 -0.6726 37727TIP3 H178286 5.025 4.365 0.243 -0.0761 -0.2848 -0.1119 37727TIP3 H278287 4.988 4.476 0.340 -0.2304 -0.1486 -0.3277 37728TIP3 OH278288 10.217 7.944 0.648 0.2277 -0.0343 -0.3059 37728TIP3 H178289 10.181 7.987 0.725 1.0382 0.2948 -0.1022 37728TIP3 H278290 10.228 7.852 0.674 -0.2086 -0.0771 -0.2802 37729TIP3 OH278291 4.546 9.850 5.099 0.8577 -0.1441 -0.3090 37729TIP3 H178292 4.616 9.896 5.052 0.8397 0.6866 0.4579 37729TIP3 H278293 4.469 9.863 5.044 1.4604 -1.9754 -1.7274 37730TIP3 OH278294 5.264 5.179 9.596 -0.3455 -0.0305 0.3096 37730TIP3 H178295 5.311 5.105 9.636 0.5164 0.2868 -0.0964 37730TIP3 H278296 5.261 5.245 9.665 1.3362 0.6028 -0.1733 37731TIP3 OH278297 4.434 2.449 3.254 0.4538 0.8024 -0.4288 37731TIP3 H178298 4.421 2.385 3.325 -1.3892 0.3637 -1.0925 37731TIP3 H278299 4.452 2.531 3.299 1.2867 0.1448 0.4834 37732TIP3 OH278300 0.979 11.436 11.192 0.4509 -0.2570 0.1284 37732TIP3 H178301 0.926 11.425 11.271 -0.0495 2.9634 0.3765 37732TIP3 H278302 1.063 11.468 11.223 1.4919 -2.2351 -0.4970 37733TIP3 OH278303 0.297 3.006 5.420 0.2986 0.2993 -0.4405 37733TIP3 H178304 0.237 3.080 5.409 -0.1961 0.0248 0.3741 37733TIP3 H278305 0.376 3.046 5.459 -1.2940 -0.0439 3.6506 37734TIP3 OH278306 8.331 4.088 12.850 0.4556 0.3168 0.2201 37734TIP3 H178307 8.305 4.174 12.884 -1.6480 0.0279 -0.5150 37734TIP3 H278308 8.318 4.095 12.755 0.6743 -0.6902 0.1061 37735TIP3 OH278309 5.388 1.367 10.646 0.6246 -0.2229 0.0730 37735TIP3 H178310 5.476 1.332 10.633 0.0877 -1.5990 -0.0283 37735TIP3 H278311 5.363 1.402 10.561 1.3508 0.8576 0.2927 37736TIP3 OH278312 9.957 11.447 11.973 0.1748 -0.0568 -0.0447 37736TIP3 H178313 10.015 11.373 11.953 -0.2395 -0.1629 -0.8876 37736TIP3 H278314 10.017 11.518 11.994 0.6260 -0.1918 -0.8275 37737TIP3 OH278315 11.804 11.657 9.679 0.1545 -0.9989 -0.8294 37737TIP3 H178316 11.862 11.585 9.705 1.4011 0.3023 0.1166 37737TIP3 H278317 11.815 11.663 9.584 -1.8163 -3.5643 -1.3280 37738TIP3 OH278318 1.260 10.223 13.221 0.3719 -0.3397 0.7130 37738TIP3 H178319 1.262 10.318 13.228 -1.7068 -0.3685 2.7861 37738TIP3 H278320 1.257 10.206 13.127 -0.5879 1.6979 0.3198 37739TIP3 OH278321 7.645 11.591 11.522 -0.1642 -0.2410 0.6126 37739TIP3 H178322 7.555 11.618 11.502 -0.7204 -0.5551 2.4512 37739TIP3 H278323 7.649 11.499 11.497 -0.2755 -0.1494 0.2616 37740TIP3 OH278324 4.793 1.051 13.046 -0.0049 0.1642 -0.0813 37740TIP3 H178325 4.808 1.001 12.966 2.6178 2.3637 -1.1235 37740TIP3 H278326 4.843 1.004 13.113 -0.0267 -0.2145 -0.3258 37741TIP3 OH278327 1.087 2.923 9.863 0.1344 -0.7418 0.0695 37741TIP3 H178328 1.084 3.009 9.903 -1.2586 -0.9787 0.5223 37741TIP3 H278329 1.069 2.862 9.934 -1.0389 -1.2618 -0.6434 37742TIP3 OH278330 12.118 3.833 4.536 0.2026 0.4981 -0.2576 37742TIP3 H178331 12.194 3.796 4.582 -1.1091 1.0017 2.5404 37742TIP3 H278332 12.073 3.757 4.499 0.4585 -0.1377 0.6877 37743TIP3 OH278333 10.077 7.371 14.097 -0.0019 -0.2336 -0.2645 37743TIP3 H178334 10.077 7.410 14.185 1.9761 -2.1221 0.6786 37743TIP3 H278335 10.041 7.284 14.109 -1.3874 0.0943 -1.7262 37744TIP3 OH278336 0.738 12.143 0.084 -0.2497 -0.5060 -0.1521 37744TIP3 H178337 0.722 12.207 0.014 -2.5695 -1.3696 -0.5081 37744TIP3 H278338 0.732 12.195 0.164 -1.1397 -0.0687 -0.4749 37745TIP3 OH278339 11.916 10.939 10.879 -0.0455 0.4125 -0.5229 37745TIP3 H178340 11.861 10.961 10.954 1.1163 1.0652 0.1756 37745TIP3 H278341 11.939 10.847 10.892 -0.1771 0.4126 -0.2899 37746TIP3 OH278342 8.647 10.346 0.884 0.0371 0.3010 0.4745 37746TIP3 H178343 8.711 10.276 0.868 -1.2721 -0.8187 -0.0461 37746TIP3 H278344 8.653 10.362 0.979 -1.1531 -2.1012 1.0392 37747TIP3 OH278345 1.675 4.345 4.626 -0.0062 0.1378 -0.0428 37747TIP3 H178346 1.763 4.310 4.610 0.2737 1.0156 -0.4509 37747TIP3 H278347 1.667 4.347 4.722 -0.4468 -2.0408 0.0265 37748TIP3 OH278348 4.826 4.582 4.733 -0.6523 0.2704 -0.0006 37748TIP3 H178349 4.761 4.515 4.713 -0.2470 0.1395 -0.9542 37748TIP3 H278350 4.848 4.568 4.825 -1.2663 -0.2964 0.0670 37749TIP3 OH278351 10.246 10.177 9.573 0.0403 0.3995 0.0423 37749TIP3 H178352 10.307 10.109 9.601 1.8082 1.1481 -1.8422 37749TIP3 H278353 10.227 10.157 9.481 -2.1201 0.5574 0.3827 37750TIP3 OH278354 4.309 11.058 3.917 -0.2147 -0.0730 0.1906 37750TIP3 H178355 4.401 11.047 3.943 -0.5068 -3.9978 0.1272 37750TIP3 H278356 4.262 10.990 3.964 -3.0749 1.4498 -0.2403 37751TIP3 OH278357 2.859 9.673 9.539 -0.2721 -0.0560 0.0401 37751TIP3 H178358 2.945 9.684 9.500 -0.4403 1.0124 -0.0681 37751TIP3 H278359 2.825 9.593 9.501 0.3481 -0.0510 -0.5357 37752TIP3 OH278360 8.137 2.692 11.975 0.5138 0.1928 -0.5317 37752TIP3 H178361 8.188 2.765 11.941 0.9649 -0.1874 -0.6685 37752TIP3 H278362 8.197 2.618 11.976 0.1481 -0.1034 -0.0940 37753TIP3 OH278363 4.133 11.382 2.389 0.6924 -0.6809 0.1512 37753TIP3 H178364 4.194 11.376 2.315 1.5300 3.1683 0.2796 37753TIP3 H278365 4.047 11.397 2.349 0.9890 0.4393 -0.1046 37754TIP3 OH278366 10.034 5.086 4.518 0.7440 -0.6572 0.0538 37754TIP3 H178367 10.107 5.027 4.499 1.5627 0.0263 0.9716 37754TIP3 H278368 10.021 5.135 4.437 2.8223 0.7868 0.5191 37755TIP3 OH278369 4.748 2.720 1.537 -0.5125 -0.3447 -0.1434 37755TIP3 H178370 4.752 2.711 1.442 0.8090 2.7641 -0.5145 37755TIP3 H278371 4.764 2.813 1.552 0.2258 -0.9006 3.1801 37756TIP3 OH278372 0.852 1.823 10.241 -0.0107 0.3313 -0.4607 37756TIP3 H178373 0.781 1.806 10.179 0.2905 -0.8830 -0.5046 37756TIP3 H278374 0.809 1.834 10.326 -0.3902 1.5695 -0.7934 37757TIP3 OH278375 0.839 6.753 3.487 -0.0851 0.2800 0.6145 37757TIP3 H178376 0.888 6.673 3.507 2.3414 2.0122 2.1640 37757TIP3 H278377 0.796 6.735 3.403 -0.1840 -2.8312 1.2106 37758TIP3 OH278378 1.113 7.866 11.414 0.4490 -0.2267 -0.0592 37758TIP3 H178379 1.177 7.795 11.416 1.3036 0.5301 -0.0663 37758TIP3 H278380 1.147 7.928 11.350 -1.0496 -0.4908 -1.1686 37759TIP3 OH278381 3.134 7.164 13.984 -0.0972 0.1168 -0.1476 37759TIP3 H178382 3.055 7.216 13.997 0.2623 0.3301 1.4367 37759TIP3 H278383 3.108 7.074 14.002 0.2147 0.3095 1.3734 37760TIP3 OH278384 2.059 8.118 0.953 0.1184 -0.9478 0.4925 37760TIP3 H178385 2.045 8.027 0.924 -1.3282 -1.0619 1.4179 37760TIP3 H278386 2.050 8.170 0.873 -1.3937 -1.4489 0.2924 37761TIP3 OH278387 12.092 6.253 10.469 0.0683 0.2006 -0.1088 37761TIP3 H178388 12.110 6.231 10.561 -0.3510 0.4933 0.0459 37761TIP3 H278389 12.085 6.348 10.469 1.5234 0.3311 -0.7097 37762TIP3 OH278390 6.374 0.121 9.312 -0.3042 0.0597 0.2249 37762TIP3 H178391 6.284 0.142 9.287 0.1964 2.4705 0.2688 37762TIP3 H278392 6.408 0.070 9.238 -1.3335 0.1234 -0.3101 37763TIP3 OH278393 6.057 4.933 2.158 0.2106 0.3627 0.1697 37763TIP3 H178394 6.001 4.866 2.119 0.7100 0.6825 -1.1446 37763TIP3 H278395 6.133 4.885 2.191 1.2575 0.3531 -2.0272 37764TIP3 OH278396 5.180 1.628 12.003 0.0729 -0.3013 -0.6350 37764TIP3 H178397 5.192 1.632 11.908 -1.1022 0.0456 -0.7751 37764TIP3 H278398 5.155 1.538 12.021 3.4927 -1.3381 -0.2181 37765TIP3 OH278399 11.893 0.977 3.251 -0.3865 -0.3251 -0.2073 37765TIP3 H178400 11.920 1.054 3.200 -1.5704 0.9111 0.9444 37765TIP3 H278401 11.865 0.913 3.185 -0.0628 0.5008 -1.1727 37766TIP3 OH278402 9.171 1.201 12.596 -0.2588 0.0914 0.0328 37766TIP3 H178403 9.076 1.199 12.605 -0.0960 -0.6696 2.1038 37766TIP3 H278404 9.190 1.148 12.519 -1.5153 0.5992 -0.6481 37767TIP3 OH278405 7.344 11.956 4.199 0.0561 -0.0976 0.1501 37767TIP3 H178406 7.332 12.049 4.182 0.9802 -0.0049 -0.0478 37767TIP3 H278407 7.345 11.916 4.112 -3.2634 -0.7369 0.2450 37768TIP3 OH278408 4.562 9.147 13.472 -0.1295 -0.1631 0.1700 37768TIP3 H178409 4.571 9.236 13.438 -2.2320 -0.0428 -0.1570 37768TIP3 H278410 4.509 9.101 13.407 -0.3877 -1.2171 1.0953 37769TIP3 OH278411 10.668 2.682 13.805 -0.0592 -0.5427 -0.1017 37769TIP3 H178412 10.752 2.666 13.760 0.8436 2.7381 0.1275 37769TIP3 H278413 10.605 2.694 13.734 0.6364 1.1979 -0.4783 37770TIP3 OH278414 3.921 1.483 0.280 0.1749 -0.8870 0.9635 37770TIP3 H178415 3.882 1.437 0.206 0.8150 0.5918 -0.3801 37770TIP3 H278416 3.958 1.415 0.335 0.5494 -2.0061 -0.6081 37771TIP3 OH278417 9.280 7.702 11.778 0.2878 -1.0201 0.2029 37771TIP3 H178418 9.272 7.758 11.701 -0.8709 2.9355 2.8742 37771TIP3 H278419 9.373 7.704 11.800 -0.0013 2.4816 1.7632 37772TIP3 OH278420 5.271 2.594 9.653 -0.0271 -0.1731 1.0168 37772TIP3 H178421 5.361 2.565 9.639 -0.0238 -0.8708 2.2979 37772TIP3 H278422 5.229 2.585 9.568 0.9097 -0.6027 0.5908 37773TIP3 OH278423 2.291 9.379 12.721 0.0743 0.4096 0.0494 37773TIP3 H178424 2.260 9.466 12.747 0.3753 1.3336 -2.3757 37773TIP3 H278425 2.214 9.323 12.728 -0.6570 1.3406 -0.3021 37774TIP3 OH278426 6.478 2.525 2.185 -0.6834 -0.3424 -0.0213 37774TIP3 H178427 6.494 2.599 2.244 -1.1159 -0.3240 0.0812 37774TIP3 H278428 6.560 2.476 2.185 -0.3523 0.1986 -0.1821 37775TIP3 OH278429 12.000 6.260 12.583 0.4533 -0.1089 -0.4841 37775TIP3 H178430 12.014 6.252 12.489 1.0748 0.5218 -0.4512 37775TIP3 H278431 12.052 6.336 12.609 -0.6913 0.4834 0.1645 37776TIP3 OH278432 8.558 1.678 2.709 -0.2300 -0.1484 0.3639 37776TIP3 H178433 8.606 1.761 2.702 -0.9794 0.3280 0.7982 37776TIP3 H278434 8.484 1.689 2.649 0.3587 -1.0057 -0.5452 37777TIP3 OH278435 10.462 0.946 12.410 -0.1954 -0.1528 -0.1254 37777TIP3 H178436 10.524 0.888 12.454 -0.8536 -1.2997 -0.6707 37777TIP3 H278437 10.422 0.892 12.342 -0.5349 1.0612 -0.9274 37778TIP3 OH278438 11.075 2.643 1.191 0.0530 0.5255 -0.2642 37778TIP3 H178439 11.048 2.703 1.122 -3.4951 -0.0056 0.4607 37778TIP3 H278440 11.066 2.694 1.272 0.7408 0.1057 0.0937 37779TIP3 OH278441 4.872 10.391 12.511 0.3338 0.0122 0.1028 37779TIP3 H178442 4.861 10.376 12.417 0.0632 -0.3256 0.1842 37779TIP3 H278443 4.861 10.485 12.522 -0.1378 -0.0100 -0.1381 37780TIP3 OH278444 8.213 9.229 2.625 0.0527 -0.2094 0.0535 37780TIP3 H178445 8.283 9.272 2.576 1.2464 -0.7684 1.1992 37780TIP3 H278446 8.232 9.250 2.717 -1.4823 -0.1035 0.3681 37781TIP3 OH278447 5.070 7.801 10.035 -0.4742 0.7998 -0.2335 37781TIP3 H178448 5.099 7.890 10.055 0.4739 0.2734 0.8640 37781TIP3 H278449 4.975 7.806 10.032 -0.4726 1.6562 0.7944 37782TIP3 OH278450 8.905 11.909 3.684 0.5718 0.8337 0.2415 37782TIP3 H178451 8.825 11.900 3.633 0.4944 0.1072 0.4838 37782TIP3 H278452 8.912 12.003 3.703 0.1616 0.9935 -0.3888 37783TIP3 OH278453 7.645 9.458 12.328 -0.4581 0.1506 -0.0522 37783TIP3 H178454 7.622 9.542 12.289 -0.4253 0.4809 0.6155 37783TIP3 H278455 7.738 9.466 12.350 -0.5606 0.1188 0.4245 37784TIP3 OH278456 3.141 0.040 0.563 -0.0313 -0.3645 0.4161 37784TIP3 H178457 3.084 0.014 0.491 0.1571 2.4211 -0.8872 37784TIP3 H278458 3.096 0.115 0.603 0.7740 -0.6869 2.0305 37785TIP3 OH278459 9.401 8.083 10.093 0.4132 0.6252 0.2536 37785TIP3 H178460 9.317 8.056 10.056 0.7068 0.1074 -0.0385 37785TIP3 H278461 9.378 8.117 10.180 -0.0671 0.2296 0.2880 37786TIP3 OH278462 9.322 10.033 1.093 0.1657 0.1779 0.3316 37786TIP3 H178463 9.250 10.021 1.154 -0.1625 -1.1965 -0.2878 37786TIP3 H278464 9.401 10.021 1.145 -0.1087 -2.3071 0.3100 37787TIP3 OH278465 7.884 11.723 11.316 -0.2596 -0.2764 -0.2965 37787TIP3 H178466 7.829 11.645 11.302 2.7408 -3.2509 2.6180 37787TIP3 H278467 7.965 11.703 11.268 1.1870 0.1883 1.8212 37788TIP3 OH278468 2.811 1.540 9.743 -0.5940 -0.0456 0.2293 37788TIP3 H178469 2.901 1.525 9.774 -0.6661 -0.0684 0.4311 37788TIP3 H278470 2.816 1.619 9.689 -0.9325 1.5874 2.4519 37789TIP3 OH278471 6.616 5.071 12.632 0.7497 0.4618 -0.7094 37789TIP3 H178472 6.675 5.118 12.690 -1.1753 0.9963 0.9206 37789TIP3 H278473 6.600 5.132 12.560 2.8804 -0.0732 -1.7160 37790TIP3 OH278474 5.960 2.335 13.590 -0.1750 -0.3696 0.1410 37790TIP3 H178475 5.930 2.425 13.582 -1.1894 -0.5828 1.3359 37790TIP3 H278476 5.904 2.286 13.529 0.5994 -0.1757 -0.7610 37791TIP3 OH278477 2.506 5.958 12.748 0.0961 0.2421 -0.0129 37791TIP3 H178478 2.434 5.895 12.743 0.6658 -0.8322 3.1351 37791TIP3 H278479 2.475 6.025 12.809 0.9721 0.9389 -0.3044 37792TIP3 OH278480 6.556 10.175 13.997 0.0953 0.0949 -0.8745 37792TIP3 H178481 6.524 10.104 13.940 0.5126 -0.9595 0.1708 37792TIP3 H278482 6.526 10.255 13.954 -1.9585 -0.7514 -1.1664 37793TIP3 OH278483 11.187 0.749 3.550 -0.0511 -0.6061 -0.3471 37793TIP3 H178484 11.133 0.771 3.474 -0.7308 0.1754 0.3388 37793TIP3 H278485 11.124 0.736 3.621 0.6576 1.3497 0.7348 37794TIP3 OH278486 4.100 9.729 9.702 -0.2251 0.3743 -0.5129 37794TIP3 H178487 4.103 9.823 9.716 0.4033 0.3485 -0.4615 37794TIP3 H278488 4.069 9.719 9.612 -1.8098 0.5889 -0.0232 37795TIP3 OH278489 3.325 4.192 11.541 0.4466 0.2275 -0.4316 37795TIP3 H178490 3.255 4.258 11.548 -0.6083 -0.8956 -0.1571 37795TIP3 H278491 3.384 4.213 11.613 -0.7978 -0.1624 0.7398 37796TIP3 OH278492 4.852 7.131 0.661 0.1536 0.5235 -0.3516 37796TIP3 H178493 4.818 7.089 0.739 2.2116 1.7329 1.2995 37796TIP3 H278494 4.844 7.225 0.678 3.6527 0.8883 -0.0208 37797TIP3 OH278495 4.310 6.515 13.874 0.1653 0.2771 0.4437 37797TIP3 H178496 4.338 6.573 13.803 0.2519 -2.2571 -1.7323 37797TIP3 H278497 4.384 6.512 13.933 -0.1558 2.9909 1.1339 37798TIP3 OH278498 10.817 5.193 0.207 -0.7353 0.3233 0.2274 37798TIP3 H178499 10.789 5.283 0.190 -0.0349 0.3441 -0.8666 37798TIP3 H278500 10.738 5.150 0.240 -1.2738 1.1439 0.0438 37799TIP3 OH278501 3.719 0.633 4.668 -0.5818 -0.2119 -0.0444 37799TIP3 H178502 3.667 0.643 4.587 1.4431 -1.2927 -1.5780 37799TIP3 H278503 3.802 0.676 4.649 0.9412 -2.7366 0.4069 37800TIP3 OH278504 2.758 3.583 11.831 0.3204 -0.5854 0.4717 37800TIP3 H178505 2.771 3.490 11.848 -1.8989 -0.9022 0.7109 37800TIP3 H278506 2.708 3.586 11.750 0.3783 0.4108 0.4565 37801TIP3 OH278507 5.272 7.734 3.618 -0.1771 -0.0920 -0.2128 37801TIP3 H178508 5.295 7.798 3.686 -2.8484 1.7619 -0.9154 37801TIP3 H278509 5.339 7.748 3.550 -0.0548 1.1785 0.1354 37802TIP3 OH278510 5.726 0.562 3.920 0.0509 -0.3719 -0.2585 37802TIP3 H178511 5.814 0.572 3.956 -0.6698 1.8368 1.1286 37802TIP3 H278512 5.723 0.623 3.846 -0.9972 1.5349 1.2605 37803TIP3 OH278513 5.372 6.069 2.863 0.0217 -0.2442 0.3933 37803TIP3 H178514 5.415 6.150 2.833 -0.3045 -0.2079 0.0116 37803TIP3 H278515 5.434 6.031 2.926 -0.2864 0.8361 1.3713 37804TIP3 OH278516 4.093 11.108 0.874 0.4741 0.6193 -0.1811 37804TIP3 H178517 4.143 11.072 0.948 1.4037 -0.7849 -1.4355 37804TIP3 H278518 4.005 11.072 0.885 1.0931 -1.2286 -0.7592 37805TIP3 OH278519 5.250 9.778 11.087 0.0737 0.0887 0.0806 37805TIP3 H178520 5.181 9.716 11.110 -0.1053 -0.7638 -2.4562 37805TIP3 H278521 5.331 9.735 11.114 -0.2288 0.0652 0.9789 37806TIP3 OH278522 9.840 8.372 14.226 0.0338 0.2190 0.2790 37806TIP3 H178523 9.774 8.329 0.047 -0.1091 1.6280 1.2842 37806TIP3 H278524 9.903 8.409 0.056 0.7925 0.4443 -0.5869 37807TIP3 OH278525 9.187 11.239 4.798 -0.4240 -0.5707 -0.0689 37807TIP3 H178526 9.170 11.332 4.817 -2.0761 -1.1054 1.4071 37807TIP3 H278527 9.227 11.205 4.878 -0.7032 -1.3213 -0.2376 37808TIP3 OH278528 9.397 7.711 12.436 0.4768 0.3564 0.6403 37808TIP3 H178529 9.412 7.799 12.472 -1.2296 0.7356 0.5139 37808TIP3 H278530 9.310 7.716 12.398 1.7994 -0.2730 -2.8448 37809TIP3 OH278531 10.310 11.726 3.612 0.1306 -0.9008 1.1674 37809TIP3 H178532 10.262 11.647 3.586 1.1525 -0.7833 -1.4701 37809TIP3 H278533 10.285 11.791 3.547 1.3839 0.1138 1.6493 37810TIP3 OH278534 10.816 3.187 11.264 0.2070 -0.1061 0.7541 37810TIP3 H178535 10.727 3.157 11.283 0.6366 -1.4665 0.7097 37810TIP3 H278536 10.830 3.261 11.324 -1.0702 0.3708 0.4946 37811TIP3 OH278537 11.516 3.346 10.174 0.2960 -0.9851 0.2022 37811TIP3 H178538 11.557 3.397 10.103 0.6351 1.6117 2.1087 37811TIP3 H278539 11.539 3.255 10.154 0.3971 -0.3925 -2.9609 37812TIP3 OH278540 2.912 3.745 1.261 0.3608 0.2314 0.1945 37812TIP3 H178541 2.959 3.688 1.321 -1.0962 0.4097 1.5486 37812TIP3 H278542 2.973 3.817 1.244 3.2059 -2.6410 -3.3919 37813TIP3 OH278543 9.811 5.129 1.878 0.1340 0.0296 0.1659 37813TIP3 H178544 9.764 5.068 1.934 1.4661 -1.3719 -0.1752 37813TIP3 H278545 9.862 5.183 1.938 -0.1275 0.0225 0.3966 37814TIP3 OH278546 7.642 9.523 0.306 0.2120 -0.5052 0.1520 37814TIP3 H178547 7.712 9.482 0.355 0.5387 -0.1337 0.0010 37814TIP3 H278548 7.572 9.537 0.370 0.7962 0.3778 0.6187 37815TIP3 OH278549 4.836 8.778 0.450 0.1162 0.0163 0.6418 37815TIP3 H178550 4.917 8.759 0.498 0.5195 -1.2871 -0.4807 37815TIP3 H278551 4.825 8.703 0.392 -1.9251 0.1744 0.7727 37816TIP3 OH278552 2.691 7.118 11.735 0.1472 -0.6453 0.5333 37816TIP3 H178553 2.721 7.038 11.778 0.9271 0.2570 1.7502 37816TIP3 H278554 2.738 7.188 11.780 -2.9840 0.8059 1.8352 37817TIP3 OH278555 11.348 6.918 10.492 -0.0733 0.1096 -0.5244 37817TIP3 H178556 11.432 6.884 10.463 -0.1449 -0.6839 0.1846 37817TIP3 H278557 11.304 6.944 10.411 1.5171 2.1647 -0.8069 37818TIP3 OH278558 3.893 3.569 12.314 0.3534 0.0667 0.5006 37818TIP3 H178559 3.856 3.539 12.397 -0.4440 2.0338 0.9292 37818TIP3 H278560 3.965 3.508 12.296 -1.2018 -2.0843 1.1645 37819TIP3 OH278561 7.200 10.654 9.062 0.1283 0.5534 -0.2518 37819TIP3 H178562 7.147 10.640 8.984 -0.4314 1.0503 0.0283 37819TIP3 H278563 7.140 10.641 9.135 0.8595 -0.8136 0.1441 37820TIP3 OH278564 0.742 2.985 3.518 -0.2905 -0.4029 -0.6733 37820TIP3 H178565 0.746 3.067 3.567 1.9198 0.1334 -1.6007 37820TIP3 H278566 0.716 2.920 3.582 0.5060 0.6020 0.7303 37821TIP3 OH278567 7.607 9.403 10.266 -0.5192 0.3114 -0.4768 37821TIP3 H178568 7.541 9.433 10.329 -0.2028 0.3448 -0.1545 37821TIP3 H278569 7.639 9.483 10.225 -0.0262 0.3859 0.0300 37822TIP3 OH278570 5.726 8.247 5.008 -0.0558 0.0770 0.1983 37822TIP3 H178571 5.819 8.263 5.025 -0.3006 1.3054 0.5046 37822TIP3 H278572 5.680 8.306 5.069 -1.0026 2.7652 -2.8240 37823TIP3 OH278573 2.503 10.846 0.043 -0.4762 -0.6657 -0.7618 37823TIP3 H178574 2.427 10.837 0.100 0.3289 0.3353 0.5194 37823TIP3 H278575 2.484 10.788 14.202 -2.6962 -0.0742 -0.7273 37824TIP3 OH278576 5.728 5.453 9.828 0.0915 0.2146 -0.3537 37824TIP3 H178577 5.749 5.361 9.843 1.8723 0.6653 0.0789 37824TIP3 H278578 5.724 5.491 9.916 -0.1601 0.6551 -0.5547 37825TIP3 OH278579 5.706 8.364 4.074 0.0638 0.2308 -0.0348 37825TIP3 H178580 5.716 8.435 4.011 0.2036 0.5188 0.3120 37825TIP3 H278581 5.777 8.303 4.053 1.5505 1.4304 1.3121 37826TIP3 OH278582 9.143 11.832 9.320 -0.1000 -0.0483 0.7026 37826TIP3 H178583 9.236 11.824 9.298 -0.0764 1.2960 0.2423 37826TIP3 H278584 9.102 11.863 9.239 -0.7248 0.7272 1.3064 37827TIP3 OH278585 4.580 8.564 13.091 0.3390 -0.1869 0.2356 37827TIP3 H178586 4.600 8.652 13.059 -0.2462 1.0179 2.8616 37827TIP3 H278587 4.535 8.521 13.019 -2.2462 2.8206 -0.1322 37828TIP3 OH278588 3.662 6.494 6.285 -0.0149 -0.1218 0.3170 37828TIP3 H178589 3.585 6.472 6.233 1.4488 -3.7310 -0.5982 37828TIP3 H278590 3.637 6.475 6.375 0.2161 -3.0357 -0.1438 37829TIP3 OH278591 5.989 8.467 13.955 -0.0214 0.2988 -0.2412 37829TIP3 H178592 6.008 8.387 13.906 0.2580 -0.3313 0.8640 37829TIP3 H278593 5.894 8.474 13.955 -0.0058 1.2878 -2.3713 37830TIP3 OH278594 7.322 11.170 9.719 0.3657 0.0168 0.1734 37830TIP3 H178595 7.286 11.240 9.665 -1.8752 -0.3981 1.0135 37830TIP3 H278596 7.260 11.098 9.709 1.0835 -0.8426 1.5516 37831TIP3 OH278597 7.674 10.387 9.936 0.2596 -0.1112 0.5445 37831TIP3 H178598 7.733 10.353 10.003 0.4237 0.5194 0.7276 37831TIP3 H278599 7.597 10.330 9.940 1.7349 -2.4132 -1.2640 37832TIP3 OH278600 8.836 11.445 3.358 -0.2063 0.5687 -0.0976 37832TIP3 H178601 8.830 11.365 3.307 0.5975 0.4291 0.0158 37832TIP3 H278602 8.753 11.449 3.406 -1.5461 1.3608 -2.3224 37833TIP3 OH278603 7.038 3.083 13.450 -0.2348 -0.4224 0.1723 37833TIP3 H178604 7.003 3.169 13.475 -1.9535 -1.5575 1.9595 37833TIP3 H278605 6.962 3.026 13.449 0.9728 -2.0904 -0.3661 37834TIP3 OH278606 3.701 3.937 0.357 0.0909 0.5552 -0.3215 37834TIP3 H178607 3.653 3.862 0.323 0.4363 0.0283 0.3259 37834TIP3 H278608 3.790 3.926 0.323 0.7393 -0.5778 1.5368 37835TIP3 OH278609 0.886 9.535 2.973 0.0381 -0.0811 -0.5447 37835TIP3 H178610 0.859 9.478 2.902 0.9525 0.0821 -1.0374 37835TIP3 H278611 0.951 9.484 3.022 -2.1318 -1.0594 1.5324 37836TIP3 OH278612 5.023 0.630 12.353 0.0077 -0.3307 0.0791 37836TIP3 H178613 5.035 0.710 12.302 -0.9277 0.5652 1.2110 37836TIP3 H278614 4.941 0.592 12.320 0.2988 -0.6728 -0.2572 37837TIP3 OH278615 9.597 11.743 8.779 -0.6698 0.5234 0.0749 37837TIP3 H178616 9.556 11.755 8.864 -1.0096 -0.6856 0.1026 37837TIP3 H278617 9.532 11.695 8.727 0.1727 -0.2467 -0.3130 37838TIP3 OH278618 6.183 5.568 12.022 -0.0302 0.2381 0.1045 37838TIP3 H178619 6.218 5.605 12.103 1.6669 -0.6362 -0.1944 37838TIP3 H278620 6.199 5.636 11.956 1.4430 -0.2857 -0.0950 37839TIP3 OH278621 3.818 9.942 13.442 0.0570 -0.2342 0.1183 37839TIP3 H178622 3.846 9.860 13.402 0.2846 0.2657 -0.7842 37839TIP3 H278623 3.899 9.982 13.474 0.3262 0.8404 -1.7806 37840TIP3 OH278624 5.366 5.873 3.487 -0.0738 -0.3701 -0.1429 37840TIP3 H178625 5.366 5.892 3.581 1.6306 -0.5873 -0.0803 37840TIP3 H278626 5.430 5.803 3.476 -0.2109 -0.3078 -1.4883 37841TIP3 OH278627 4.787 1.717 2.373 -0.4274 0.5999 -0.4557 37841TIP3 H178628 4.832 1.674 2.301 0.5552 0.8814 -0.0246 37841TIP3 H278629 4.737 1.788 2.332 -0.4089 0.3447 -0.9243 37842TIP3 OH278630 3.045 0.509 0.427 -0.3765 0.2069 -0.2561 37842TIP3 H178631 3.055 0.415 0.414 1.2870 -0.2341 3.1626 37842TIP3 H278632 2.998 0.517 0.510 -3.1903 2.4923 -1.8807 37843TIP3 OH278633 2.971 1.157 10.940 -0.4966 0.4098 0.1564 37843TIP3 H178634 2.946 1.145 10.848 -1.5758 -2.9991 0.7215 37843TIP3 H278635 2.897 1.204 10.979 -0.6172 0.7501 -0.4667 37844TIP3 OH278636 4.660 9.563 5.299 0.4018 0.5850 0.5821 37844TIP3 H178637 4.714 9.536 5.374 1.5924 2.7466 0.5644 37844TIP3 H278638 4.584 9.606 5.338 1.1788 1.9996 0.5985 37845TIP3 OH278639 3.934 7.966 1.685 -0.3874 -0.3867 0.2571 37845TIP3 H178640 3.960 8.046 1.731 -2.7492 1.8463 -1.9115 37845TIP3 H278641 3.854 7.937 1.730 -0.7576 -0.2180 -0.2785 37846TIP3 OH278642 10.001 5.925 1.887 0.1194 0.1292 -0.1836 37846TIP3 H178643 9.928 5.956 1.942 0.7624 1.1647 0.1111 37846TIP3 H278644 10.027 5.842 1.927 0.4066 0.7393 0.9449 37847TIP3 OH278645 0.253 4.061 2.645 0.7670 -0.3538 0.0412 37847TIP3 H178646 0.199 4.074 2.723 -1.2341 -1.5261 -1.0775 37847TIP3 H278647 0.215 4.119 2.580 2.3674 0.5465 -0.1328 37848TIP3 OH278648 6.195 3.378 3.532 0.2184 -0.2024 0.0348 37848TIP3 H178649 6.132 3.356 3.463 -0.8551 0.1208 0.8814 37848TIP3 H278650 6.145 3.431 3.594 1.8942 1.9723 -0.3577 37849TIP3 OH278651 2.249 10.414 3.778 0.2417 0.5280 -0.2374 37849TIP3 H178652 2.193 10.337 3.786 -0.2392 0.8679 -0.3518 37849TIP3 H278653 2.213 10.463 3.705 0.9035 0.5731 -0.5454 37850TIP3 OH278654 4.232 2.197 14.145 -0.1618 1.2331 -0.0648 37850TIP3 H178655 4.259 2.107 14.131 -1.5849 0.4866 1.6191 37850TIP3 H278656 4.279 2.225 14.223 -0.3189 1.6745 -0.1241 37851TIP3 OH278657 10.981 2.259 1.269 -0.0509 -0.4006 0.0060 37851TIP3 H178658 10.986 2.334 1.209 3.3540 -0.5682 -0.1184 37851TIP3 H278659 10.908 2.207 1.237 -0.8100 1.4937 -1.5430 37852TIP3 OH278660 11.021 8.527 13.842 -0.3943 -0.0114 -0.4930 37852TIP3 H178661 10.936 8.563 13.818 -1.1768 -0.8296 0.9287 37852TIP3 H278662 11.001 8.447 13.890 1.2480 -1.3437 -1.8777 37853TIP3 OH278663 2.678 10.140 13.807 -0.4043 0.1401 0.0506 37853TIP3 H178664 2.667 10.221 13.857 -2.4084 0.2875 -0.5489 37853TIP3 H278665 2.772 10.123 13.810 -0.2699 0.9606 2.5507 37854TIP3 OH278666 2.719 11.452 3.775 0.1932 0.5491 -0.3305 37854TIP3 H178667 2.762 11.491 3.698 -0.3478 -0.7658 -1.3378 37854TIP3 H278668 2.750 11.362 3.776 -0.9602 0.1456 0.1163 37855TIP3 OH278669 9.410 4.215 11.354 0.2199 -0.4861 -0.1328 37855TIP3 H178670 9.439 4.305 11.343 -0.5157 -0.1438 0.5763 37855TIP3 H278671 9.346 4.201 11.285 -1.4530 0.3513 1.1751 37856TIP3 OH278672 8.325 0.672 3.822 0.5702 0.0161 -0.1957 37856TIP3 H178673 8.400 0.689 3.766 0.1524 0.5787 -0.6002 37856TIP3 H278674 8.331 0.738 3.892 -0.6511 1.4379 -1.3623 37857TIP3 OH278675 5.575 0.626 1.797 0.0426 -0.5817 0.2728 37857TIP3 H178676 5.645 0.573 1.760 1.8387 1.6407 0.2396 37857TIP3 H278677 5.511 0.634 1.726 -0.0143 -2.1751 0.1127 37858TIP3 OH278678 4.440 3.311 12.902 0.1205 -0.0512 1.0636 37858TIP3 H178679 4.379 3.356 12.844 0.6228 -0.3189 0.3143 37858TIP3 H278680 4.469 3.235 12.852 0.4614 -0.3602 1.7178 37859TIP3 OH278681 6.692 9.969 5.134 -0.9095 -0.2403 -0.0817 37859TIP3 H178682 6.746 9.909 5.082 -1.2215 0.8265 -1.7164 37859TIP3 H278683 6.606 9.928 5.136 -1.0333 -0.0235 -0.8832 37860TIP3 OH278684 1.562 9.297 5.243 0.2896 -0.1877 -0.5172 37860TIP3 H178685 1.580 9.307 5.149 1.5973 0.1072 -0.2536 37860TIP3 H278686 1.544 9.386 5.273 3.6794 0.3841 0.2124 37861TIP3 OH278687 0.385 1.476 5.093 0.3505 0.4596 -0.2322 37861TIP3 H178688 0.340 1.409 5.145 1.7749 0.5479 1.1894 37861TIP3 H278689 0.325 1.550 5.091 -1.6672 -1.0757 -2.5970 37862TIP3 OH278690 11.615 2.001 1.189 0.0672 0.0557 0.0898 37862TIP3 H178691 11.638 1.988 1.097 1.0061 -2.8298 0.6193 37862TIP3 H278692 11.688 2.050 1.226 1.4678 -1.8268 -0.0248 37863TIP3 OH278693 11.749 6.878 9.779 -0.1469 0.0131 -0.1722 37863TIP3 H178694 11.796 6.912 9.855 -0.3618 0.0070 -0.0361 37863TIP3 H278695 11.782 6.789 9.768 0.4401 0.2748 -0.5494 37864TIP3 OH278696 6.709 4.427 9.773 -0.1012 -0.5453 0.2965 37864TIP3 H178697 6.786 4.370 9.773 0.1808 -0.1895 -1.2463 37864TIP3 H278698 6.712 4.471 9.858 1.7637 -0.0649 0.0192 37865TIP3 OH278699 8.018 4.288 0.467 0.3205 -0.3428 -0.3989 37865TIP3 H178700 8.066 4.255 0.391 1.0661 0.5291 -0.3145 37865TIP3 H278701 8.045 4.379 0.475 1.3250 -0.7757 1.7418 37866TIP3 OH278702 0.095 2.539 9.337 0.3704 0.1195 0.4069 37866TIP3 H178703 0.012 2.574 9.306 1.0203 2.5126 1.1429 37866TIP3 H278704 0.157 2.560 9.266 0.3713 -1.7556 -0.1937 37867TIP3 OH278705 3.698 3.907 11.686 -0.1438 -0.4728 -0.1051 37867TIP3 H178706 3.612 3.890 11.725 -0.4530 -0.4650 -0.7605 37867TIP3 H278707 3.744 3.824 11.692 0.7933 0.1612 2.5999 37868TIP3 OH278708 7.942 6.538 0.086 -0.1540 0.2105 -0.2127 37868TIP3 H178709 7.951 6.443 0.083 -1.1920 0.1194 -1.7406 37868TIP3 H278710 7.854 6.554 0.050 0.1730 1.7661 -0.3627 37869TIP3 OH278711 10.166 6.208 0.035 -0.0304 -0.2411 0.1757 37869TIP3 H178712 10.173 6.225 0.129 0.8655 0.4770 -0.0061 37869TIP3 H278713 10.087 6.254 0.008 -0.6877 -1.0381 0.6959 37870TIP3 OH278714 5.029 10.844 13.558 -0.0906 0.0149 0.4060 37870TIP3 H178715 4.989 10.763 13.590 -0.6654 0.7195 1.5587 37870TIP3 H278716 4.959 10.888 13.510 0.0713 0.0489 0.2010 37871TIP3 OH278717 5.440 2.614 0.681 -0.1440 0.4643 -0.3943 37871TIP3 H178718 5.353 2.651 0.696 0.1323 0.5551 1.1821 37871TIP3 H278719 5.445 2.602 0.586 -1.1339 2.2640 -0.7212 37872TIP3 OH278720 1.986 7.368 14.210 0.6485 0.0169 0.2017 37872TIP3 H178721 1.925 7.379 14.137 2.0016 0.4498 -0.9036 37872TIP3 H278722 2.027 7.283 14.193 1.1562 0.2406 0.3111 37873TIP3 OH278723 9.059 2.210 13.788 0.0917 0.2498 0.0103 37873TIP3 H178724 8.967 2.183 13.785 -0.1447 1.0705 -0.3094 37873TIP3 H278725 9.087 2.211 13.696 0.6494 -0.7376 0.1545 37874TIP3 OH278726 1.825 3.965 11.649 0.3991 0.2288 0.4472 37874TIP3 H178727 1.753 4.027 11.656 -0.4609 -0.4977 -1.4454 37874TIP3 H278728 1.823 3.917 11.732 -0.8201 0.7194 0.7163 37875TIP3 OH278729 2.534 11.855 1.893 0.5818 0.6679 -0.0002 37875TIP3 H178730 2.478 11.811 1.957 1.7666 0.2012 0.7573 37875TIP3 H278731 2.567 11.932 1.940 0.2675 1.1634 -0.5785 37876TIP3 OH278732 11.652 5.872 2.487 -0.1954 -0.0459 -0.5221 37876TIP3 H178733 11.657 5.848 2.580 0.9855 0.3876 -0.4512 37876TIP3 H278734 11.611 5.958 2.487 0.7905 0.4402 -0.2935 37877TIP3 OH278735 0.851 2.210 9.513 -0.3795 -0.0575 0.0620 37877TIP3 H178736 0.801 2.130 9.502 0.5839 -1.0425 2.2320 37877TIP3 H278737 0.816 2.250 9.593 1.5659 -0.2932 1.1088 37878TIP3 OH278738 11.527 9.533 4.437 -0.1563 -0.2187 0.2316 37878TIP3 H178739 11.485 9.447 4.446 -0.0443 -0.2409 0.5336 37878TIP3 H278740 11.454 9.594 4.436 -0.3218 -0.4047 -1.2527 37879TIP3 OH278741 4.100 5.499 8.366 0.7995 -0.3340 0.3265 37879TIP3 H178742 4.127 5.564 8.300 -0.0937 0.0684 0.3502 37879TIP3 H278743 4.100 5.416 8.319 1.0022 -0.1792 0.0455 37880TIP3 OH278744 2.475 10.298 10.184 -0.5457 -0.3028 -0.2979 37880TIP3 H178745 2.389 10.292 10.226 -2.0341 0.1276 -3.0032 37880TIP3 H278746 2.463 10.362 10.114 2.2462 0.3607 -0.2966 37881TIP3 OH278747 9.398 1.384 0.830 0.1554 -0.1166 0.8817 37881TIP3 H178748 9.382 1.289 0.824 -0.4785 -0.0443 1.3321 37881TIP3 H278749 9.478 1.398 0.780 -0.4189 -0.7141 -0.2307 37882TIP3 OH278750 2.895 5.647 1.763 0.1580 0.2256 -0.0138 37882TIP3 H178751 2.813 5.670 1.718 -0.0049 2.1977 1.1643 37882TIP3 H278752 2.924 5.566 1.721 -1.4401 0.4721 -1.7078 37883TIP3 OH278753 7.475 2.754 1.839 -0.1546 -0.2682 0.2069 37883TIP3 H178754 7.547 2.691 1.848 0.8278 0.7526 -0.2666 37883TIP3 H278755 7.429 2.726 1.760 -1.5311 -2.1058 1.5699 37884TIP3 OH278756 1.422 1.507 13.447 -0.2717 0.0408 0.2649 37884TIP3 H178757 1.505 1.462 13.459 0.0801 0.4963 -0.3882 37884TIP3 H278758 1.373 1.452 13.385 -0.4969 -0.2708 0.7147 37885TIP3 OH278759 6.389 11.062 4.371 -0.2164 -0.3225 -0.0264 37885TIP3 H178760 6.375 11.156 4.361 3.0742 0.2853 -0.1961 37885TIP3 H278761 6.369 11.025 4.285 -0.9428 0.2806 -0.1301 37886TIP3 OH278762 0.626 1.417 4.695 0.5329 -0.0467 0.5167 37886TIP3 H178763 0.581 1.426 4.611 -0.4291 1.4440 1.1475 37886TIP3 H278764 0.581 1.479 4.752 1.5749 -0.5934 1.9658 37887TIP3 OH278765 6.582 10.822 10.313 -0.1730 0.1754 0.4514 37887TIP3 H178766 6.552 10.913 10.306 0.4645 0.4111 0.7008 37887TIP3 H278767 6.588 10.806 10.407 3.4918 1.1851 0.5432 37888TIP3 OH278768 11.341 7.833 10.824 -0.3885 -0.2729 -0.1300 37888TIP3 H178769 11.425 7.786 10.822 -0.2832 -0.0758 -0.9805 37888TIP3 H278770 11.276 7.765 10.808 -0.2383 -0.1686 -1.3372 37889TIP3 OH278771 3.327 5.559 0.216 -0.2493 -0.1437 0.3961 37889TIP3 H178772 3.312 5.466 0.236 0.9622 -0.4530 -0.0552 37889TIP3 H278773 3.423 5.568 0.216 -0.3374 0.9103 -0.4584 37890TIP3 OH278774 4.307 10.450 11.756 0.0491 0.0850 -0.8727 37890TIP3 H178775 4.328 10.541 11.780 -0.1042 0.4766 -2.1832 37890TIP3 H278776 4.212 10.449 11.747 -0.1341 -0.6359 0.7682 37891TIP3 OH278777 0.831 1.523 1.916 0.2157 -0.0396 -0.0123 37891TIP3 H178778 0.815 1.487 2.003 1.8984 0.5502 0.5868 37891TIP3 H278779 0.854 1.448 1.861 -0.5514 -0.3767 0.1279 37892TIP3 OH278780 1.058 7.653 8.707 -0.2833 0.0382 -0.2005 37892TIP3 H178781 1.122 7.627 8.773 0.2732 -4.0274 -2.0353 37892TIP3 H278782 0.984 7.686 8.757 2.2131 2.7541 2.0684 37893TIP3 OH278783 6.452 9.750 3.514 -0.0304 0.1300 0.8394 37893TIP3 H178784 6.463 9.706 3.599 -0.0438 -1.2385 0.1623 37893TIP3 H278785 6.395 9.692 3.464 -3.4430 2.8486 1.2208 37894TIP3 OH278786 11.289 3.229 11.228 -0.2379 -0.3247 0.2975 37894TIP3 H178787 11.262 3.152 11.177 -0.2498 0.4858 -0.9729 37894TIP3 H278788 11.244 3.220 11.312 -0.5246 -1.5181 0.0281 37895TIP3 OH278789 5.816 5.000 0.170 0.2499 0.1741 -0.2679 37895TIP3 H178790 5.847 5.085 0.200 3.1760 0.1569 -2.8121 37895TIP3 H278791 5.833 4.941 0.244 1.8698 1.1228 0.1626 37896TIP3 OH278792 11.914 10.151 0.599 0.1971 0.0521 -0.0243 37896TIP3 H178793 11.956 10.168 0.683 0.6617 -1.2703 0.0397 37896TIP3 H278794 11.831 10.198 0.603 0.6897 0.8824 0.7386 37897TIP3 OH278795 10.622 3.377 10.713 -0.2887 -0.8196 -0.1101 37897TIP3 H178796 10.603 3.467 10.684 1.7067 -0.9402 -2.0880 37897TIP3 H278797 10.646 3.386 10.805 0.7304 0.8303 -0.5059 37898TIP3 OH278798 5.621 11.976 1.013 -0.3006 -0.1696 0.2687 37898TIP3 H178799 5.707 12.011 1.037 0.3155 -1.0870 -0.5144 37898TIP3 H278800 5.571 11.978 1.095 0.6910 -0.2567 0.8998 37899TIP3 OH278801 8.615 8.422 2.831 0.3496 0.4879 -0.1917 37899TIP3 H178802 8.595 8.335 2.865 0.6842 0.8775 1.0688 37899TIP3 H278803 8.696 8.410 2.781 -0.5419 -0.2330 -1.5266 37900TIP3 OH278804 0.857 1.909 11.102 0.4675 0.4913 -0.5050 37900TIP3 H178805 0.789 1.850 11.071 1.0084 -0.7285 0.5473 37900TIP3 H278806 0.914 1.923 11.026 0.2755 -0.2629 -0.7888 37901TIP3 OH278807 7.894 10.419 9.085 -0.5756 -0.3900 0.1762 37901TIP3 H178808 7.812 10.427 9.037 0.9078 -0.7233 -2.7086 37901TIP3 H278809 7.919 10.509 9.107 0.2531 0.2317 -2.8059 37902TIP3 OH278810 3.932 3.445 13.642 0.4509 -0.3817 -0.3397 37902TIP3 H178811 3.860 3.390 13.610 -0.0822 -0.5308 1.0639 37902TIP3 H278812 3.940 3.422 13.734 1.6276 0.3869 -0.2418 37903TIP3 OH278813 11.024 3.396 0.462 0.3099 0.9004 -0.1301 37903TIP3 H178814 10.930 3.388 0.448 -0.0136 2.7638 0.6009 37903TIP3 H278815 11.042 3.488 0.443 2.6102 -0.0741 -3.5367 37904TIP3 OH278816 9.964 4.363 12.593 0.2557 0.1673 0.4273 37904TIP3 H178817 10.045 4.315 12.579 -0.5027 -1.0765 0.1834 37904TIP3 H278818 9.939 4.344 12.683 0.6130 1.1625 0.7483 37905TIP3 OH278819 12.188 11.547 2.591 0.2217 -0.5040 -0.3638 37905TIP3 H178820 12.228 11.469 2.552 -2.6247 -1.4745 -1.6751 37905TIP3 H278821 12.227 11.620 2.543 0.0198 -1.4268 -2.0416 37906TIP3 OH278822 4.937 1.723 12.520 0.3723 0.9701 0.1077 37906TIP3 H178823 4.864 1.763 12.566 0.0063 1.8589 -1.2029 37906TIP3 H278824 4.928 1.753 12.430 1.9453 0.5107 -0.2280 37907TIP3 OH278825 0.684 6.060 3.432 0.3611 -0.2724 -0.3178 37907TIP3 H178826 0.601 6.018 3.456 -0.0311 -0.5248 -1.9450 37907TIP3 H278827 0.715 6.101 3.512 -1.2119 -0.4041 0.3929 37908TIP3 OH278828 8.585 8.172 2.911 0.2337 0.8322 0.1242 37908TIP3 H178829 8.525 8.133 2.974 -0.5870 0.1891 -1.0240 37908TIP3 H278830 8.622 8.098 2.864 1.5647 1.2510 0.4698 37909TIP3 OH278831 2.298 6.244 0.567 0.5680 0.2070 -0.4842 37909TIP3 H178832 2.231 6.312 0.555 0.2645 -0.2107 -1.2308 37909TIP3 H278833 2.346 6.243 0.484 0.5299 -0.5224 -0.5065 37910TIP3 OH278834 10.022 6.346 12.083 -0.1132 0.0132 -0.3142 37910TIP3 H178835 10.052 6.355 12.174 -1.3830 2.1693 -0.0475 37910TIP3 H278836 9.938 6.302 12.089 -0.1491 0.0618 -0.4652 37911TIP3 OH278837 9.211 7.470 9.682 -0.6413 0.1699 -0.2276 37911TIP3 H178838 9.292 7.471 9.732 -1.0806 -0.0154 0.5109 37911TIP3 H278839 9.194 7.562 9.663 0.3101 0.1392 -1.3672 37912TIP3 OH278840 10.756 5.862 10.988 0.9270 0.1059 0.3602 37912TIP3 H178841 10.721 5.848 11.076 -0.4926 1.0670 -0.0181 37912TIP3 H278842 10.796 5.949 10.992 0.7495 0.2043 0.0282 37913TIP3 OH278843 1.273 8.597 11.296 0.4624 0.6944 0.2502 37913TIP3 H178844 1.251 8.568 11.385 -0.4095 -0.2201 -0.2402 37913TIP3 H278845 1.246 8.688 11.293 0.7251 0.8125 0.9868 37914TIP3 OH278846 4.903 10.879 11.068 0.1124 0.3235 -0.5402 37914TIP3 H178847 4.821 10.916 11.102 0.7889 0.9152 0.5114 37914TIP3 H278848 4.971 10.915 11.126 1.1221 -0.1209 -1.4208 37915TIP3 OH278849 1.219 3.165 11.810 0.2916 -0.0050 -0.1206 37915TIP3 H178850 1.134 3.127 11.830 0.3468 0.5865 1.4147 37915TIP3 H278851 1.209 3.203 11.723 -1.0976 0.2849 0.1404 37916TIP3 OH278852 11.847 3.558 0.276 -0.5521 0.3787 -0.4959 37916TIP3 H178853 11.762 3.585 0.243 -0.8064 -1.0829 -1.1086 37916TIP3 H278854 11.902 3.549 0.198 0.3339 1.8150 -0.0642 37917TIP3 OH278855 2.060 10.605 5.073 -0.0202 0.2184 0.4776 37917TIP3 H178856 2.092 10.518 5.097 -1.5752 -0.5879 -0.2316 37917TIP3 H278857 1.965 10.598 5.078 -0.1634 2.0359 0.8695 37918TIP3 OH278858 2.553 1.156 5.614 0.0573 -0.2667 0.0748 37918TIP3 H178859 2.604 1.230 5.647 0.6152 -0.7993 0.4284 37918TIP3 H278860 2.606 1.121 5.542 -1.6370 1.5395 -2.1998 37919TIP3 OH278861 10.539 11.451 1.033 -0.4457 -0.0467 0.2774 37919TIP3 H178862 10.617 11.473 1.084 -0.6273 -0.2509 0.6528 37919TIP3 H278863 10.476 11.519 1.056 -0.7068 -0.4429 0.7445 37920TIP3 OH278864 9.595 0.340 0.594 0.7021 -0.0383 0.1329 37920TIP3 H178865 9.586 0.312 0.685 -1.3604 -2.7162 -0.7532 37920TIP3 H278866 9.687 0.324 0.573 0.2717 -4.2567 0.4923 37921TIP3 OH278867 9.575 9.720 3.860 0.4356 0.0639 0.0497 37921TIP3 H178868 9.635 9.701 3.932 1.2916 1.1463 -0.3554 37921TIP3 H278869 9.621 9.785 3.807 -1.2127 1.1403 -0.1175 37922TIP3 OH278870 7.440 4.515 1.915 -0.6738 0.4139 0.1535 37922TIP3 H178871 7.489 4.487 1.838 3.0994 1.5853 1.8777 37922TIP3 H278872 7.433 4.437 1.969 1.6033 0.6461 0.9064 37923TIP3 OH278873 10.969 4.390 13.430 0.1206 -0.8999 1.2047 37923TIP3 H178874 10.989 4.399 13.523 2.0487 -0.9670 0.8381 37923TIP3 H278875 11.054 4.382 13.388 -0.6234 0.5748 -0.7319 37924TIP3 OH278876 7.367 0.636 11.798 -0.0067 0.0215 -0.0778 37924TIP3 H178877 7.448 0.595 11.830 -0.5317 -0.7192 0.3424 37924TIP3 H278878 7.348 0.704 11.862 0.8843 0.9654 -0.7913 37925TIP3 OH278879 8.813 8.783 13.577 0.4650 -0.1023 -0.0332 37925TIP3 H178880 8.903 8.764 13.603 0.4381 0.9943 0.9798 37925TIP3 H278881 8.798 8.873 13.607 -1.3791 -0.6889 0.9902 37926TIP3 OH278882 7.356 2.806 10.026 0.0717 0.3249 0.2059 37926TIP3 H178883 7.409 2.767 10.095 -0.6872 -1.2453 -0.0383 37926TIP3 H278884 7.319 2.731 9.979 -3.1716 1.2558 0.9947 37927TIP3 OH278885 6.026 8.354 14.195 0.2648 -0.7292 0.5101 37927TIP3 H178886 6.017 8.410 14.118 -1.6649 -1.7840 -0.1014 37927TIP3 H278887 6.050 8.269 14.160 0.8679 -0.8628 1.2242 37928TIP3 OH278888 2.345 2.727 13.799 -0.0467 -0.4056 0.1966 37928TIP3 H178889 2.298 2.793 13.850 -0.7276 -1.2239 0.6502 37928TIP3 H278890 2.353 2.765 13.712 0.4143 0.6752 0.6897 37929TIP3 OH278891 11.835 3.985 2.616 0.7519 -0.0743 0.1604 37929TIP3 H178892 11.887 3.968 2.694 2.1363 -0.8089 -0.8806 37929TIP3 H278893 11.881 4.056 2.570 -0.5580 1.0068 0.4429 37930TIP3 OH278894 7.888 9.326 4.415 -0.5758 -0.2024 0.2104 37930TIP3 H178895 7.945 9.385 4.366 -0.5518 -0.3542 0.0572 37930TIP3 H278896 7.857 9.379 4.489 -1.5969 0.4200 -0.6312 37931TIP3 OH278897 9.508 11.347 1.901 -0.0789 0.8093 0.3899 37931TIP3 H178898 9.419 11.382 1.892 0.3689 1.9485 0.2259 37931TIP3 H278899 9.506 11.264 1.854 -0.8685 1.1687 -0.2331 37932TIP3 OH278900 1.059 2.239 8.769 0.1039 0.2803 -0.3435 37932TIP3 H178901 1.003 2.286 8.830 1.5177 -0.0544 1.3067 37932TIP3 H278902 1.074 2.301 8.697 1.3911 2.1936 1.4577 37933TIP3 OH278903 5.779 4.629 4.266 -0.0239 0.1904 0.5093 37933TIP3 H178904 5.715 4.558 4.260 -0.0502 0.3328 -1.4386 37933TIP3 H278905 5.863 4.587 4.253 0.0697 0.3568 0.5721 37934TIP3 OH278906 10.455 4.160 10.649 0.3606 0.2613 0.1665 37934TIP3 H178907 10.375 4.186 10.695 1.4235 2.0665 1.1062 37934TIP3 H278908 10.455 4.213 10.569 0.3249 -0.1710 -0.1205 37935TIP3 OH278909 10.503 9.297 3.116 0.4805 -0.3732 0.8540 37935TIP3 H178910 10.467 9.264 3.033 -0.4858 -1.0472 1.5287 37935TIP3 H278911 10.491 9.392 3.111 0.0906 -0.4448 0.3780 37936TIP3 OH278912 8.935 10.174 12.800 0.2545 -0.0256 -0.4591 37936TIP3 H178913 9.014 10.146 12.846 0.3264 -0.0835 -0.6173 37936TIP3 H278914 8.898 10.243 12.855 -0.3505 -0.9685 0.3439 37937TIP3 OH278915 6.019 0.157 2.170 0.2071 0.0496 0.8328 37937TIP3 H178916 6.013 0.155 2.074 -0.3894 -0.8983 0.8786 37937TIP3 H278917 5.945 0.212 2.197 -1.1515 -1.7271 0.8447 37938TIP3 OH278918 6.099 9.566 12.364 0.8623 -0.2258 -0.2798 37938TIP3 H178919 6.007 9.572 12.338 0.6380 -0.2948 0.4816 37938TIP3 H278920 6.106 9.481 12.408 2.1758 -2.1364 -3.7385 37939TIP3 OH278921 12.100 8.553 1.420 -0.0900 0.2102 0.0223 37939TIP3 H178922 12.152 8.628 1.391 0.9510 -0.5835 -0.2129 37939TIP3 H278923 12.081 8.505 1.339 2.3322 -1.7081 0.4785 37940TIP3 OH278924 11.486 3.600 10.277 -0.0114 0.3171 0.4032 37940TIP3 H178925 11.406 3.642 10.308 -0.4452 0.9149 -1.3921 37940TIP3 H278926 11.465 3.507 10.274 -0.3641 0.3860 0.7145 37941TIP3 OH278927 8.056 3.565 5.021 0.0249 0.1755 -0.1642 37941TIP3 H178928 8.129 3.538 4.965 -0.4568 2.1780 -1.9091 37941TIP3 H278929 8.068 3.659 5.032 -1.3157 0.2426 1.0074 37942TIP3 OH278930 1.983 7.570 2.375 0.5663 -0.1877 -0.0186 37942TIP3 H178931 2.045 7.611 2.315 -0.4882 0.2776 -0.8060 37942TIP3 H278932 1.900 7.571 2.329 -0.2646 0.1490 1.4389 37943TIP3 OH278933 6.251 9.571 1.338 -0.3524 0.5868 -0.0600 37943TIP3 H178934 6.200 9.639 1.382 -0.3354 1.1956 -0.9620 37943TIP3 H278935 6.333 9.568 1.388 -0.3122 1.2986 -0.0689 37944TIP3 OH278936 8.765 9.260 12.875 0.0665 0.5157 0.0803 37944TIP3 H178937 8.705 9.186 12.863 -0.7725 1.0985 0.6099 37944TIP3 H278938 8.737 9.324 12.809 -1.0348 1.4961 1.4520 37945TIP3 OH278939 10.916 1.800 0.292 -0.1899 -0.0757 -0.2465 37945TIP3 H178940 10.931 1.728 0.354 -2.1277 0.6648 1.1969 37945TIP3 H278941 10.849 1.854 0.334 2.4447 3.6887 -0.3440 37946TIP3 OH278942 1.979 0.970 3.090 -0.8194 0.0458 0.0761 37946TIP3 H178943 1.889 0.952 3.114 -1.3305 0.6604 -1.2602 37946TIP3 H278944 2.019 0.883 3.080 -2.0703 -0.3615 -2.0974 37947TIP3 OH278945 2.992 8.978 0.669 -0.7125 -0.0569 -0.5548 37947TIP3 H178946 2.920 9.030 0.632 -1.4843 -1.2414 -0.7779 37947TIP3 H278947 3.021 8.923 0.596 1.6246 1.6019 -0.9766 37948TIP3 OH278948 9.427 11.955 13.803 0.2351 0.0621 0.1823 37948TIP3 H178949 9.383 12.008 13.869 -0.2179 -0.1270 0.0441 37948TIP3 H278950 9.426 11.866 13.839 -0.5555 -0.1493 -0.3294 37949TIP3 OH278951 3.653 2.292 3.966 -0.3981 -0.1778 -0.6063 37949TIP3 H178952 3.578 2.321 3.914 -0.7131 0.4026 0.1423 37949TIP3 H278953 3.730 2.324 3.919 -0.6989 0.7849 -0.4524 37950TIP3 OH278954 9.539 5.184 2.600 -0.1248 -0.1742 0.0768 37950TIP3 H178955 9.517 5.216 2.688 -0.0207 1.0525 -0.3203 37950TIP3 H278956 9.586 5.257 2.560 2.2506 -1.7041 -0.0716 37951TIP3 OH278957 3.841 4.719 3.677 0.2387 -0.2389 -0.1500 37951TIP3 H178958 3.920 4.772 3.690 0.5722 -0.5516 -0.8376 37951TIP3 H278959 3.853 4.679 3.591 -1.4802 1.0856 -1.0786 37952TIP3 OH278960 8.658 8.311 0.860 -0.3553 0.0810 -0.5596 37952TIP3 H178961 8.593 8.241 0.865 -0.9610 0.6833 0.2453 37952TIP3 H278962 8.696 8.302 0.772 -1.5434 -0.2681 -1.0556 37953TIP3 OH278963 3.946 2.580 11.575 0.2404 0.6667 0.2083 37953TIP3 H178964 3.904 2.665 11.565 1.4897 1.3280 0.3095 37953TIP3 H278965 4.040 2.599 11.565 0.6681 -0.4575 1.7574 37954TIP3 OH278966 12.100 6.478 4.513 -0.2773 -0.2065 -0.0002 37954TIP3 H178967 12.008 6.502 4.513 -0.3301 -0.3860 0.4579 37954TIP3 H278968 12.132 6.501 4.426 -1.4847 -2.9871 -1.2928 37955TIP3 OH278969 7.965 11.132 11.696 0.6372 0.0878 0.0889 37955TIP3 H178970 7.898 11.091 11.642 0.5175 1.9107 -1.2316 37955TIP3 H278971 7.963 11.224 11.671 0.6081 1.0507 3.1823 37956TIP3 OH278972 0.775 2.774 3.734 0.1652 -0.1771 0.0103 37956TIP3 H178973 0.805 2.717 3.663 0.1946 -1.8308 1.2980 37956TIP3 H278974 0.836 2.848 3.732 1.5765 -1.2958 -0.2606 37957TIP3 OH278975 0.319 5.764 10.639 0.6655 0.1307 -0.6001 37957TIP3 H178976 0.372 5.825 10.691 0.3757 1.6566 -2.0284 37957TIP3 H278977 0.382 5.721 10.581 0.7342 -0.2772 -0.2338 37958TIP3 OH278978 1.083 10.111 10.148 0.2513 0.2445 -0.2883 37958TIP3 H178979 1.012 10.156 10.102 0.6574 0.4421 -0.7290 37958TIP3 H278980 1.160 10.124 10.092 0.9316 1.1386 0.8204 37959TIP3 OH278981 9.309 2.610 3.714 0.2169 -0.1592 -0.0109 37959TIP3 H178982 9.305 2.534 3.656 -1.2922 -0.0433 -0.0907 37959TIP3 H278983 9.314 2.685 3.655 -0.2596 -0.0958 0.0294 37960TIP3 OH278984 2.944 3.742 11.905 -0.1111 0.0116 -0.4788 37960TIP3 H178985 2.888 3.667 11.885 -0.0923 -1.8084 4.7508 37960TIP3 H278986 3.029 3.720 11.866 -0.6656 -1.6308 -0.8235 37961TIP3 OH278987 6.107 6.747 9.578 -0.1468 0.4957 -0.3238 37961TIP3 H178988 6.097 6.803 9.501 -2.0851 -0.1644 -0.6022 37961TIP3 H278989 6.126 6.661 9.543 -0.3006 0.3442 -0.0439 37962TIP3 OH278990 11.206 2.651 9.790 0.2173 -0.3162 -0.0994 37962TIP3 H178991 11.230 2.571 9.835 1.2454 1.0739 2.0086 37962TIP3 H278992 11.276 2.713 9.812 1.3182 0.2644 -4.4645 37963TIP3 OH278993 6.591 7.814 10.392 0.3249 0.2281 -0.1522 37963TIP3 H178994 6.638 7.829 10.474 0.9067 -1.1480 -0.2139 37963TIP3 H278995 6.514 7.763 10.417 0.4858 -0.1676 -0.4521 37964TIP3 OH278996 6.811 10.978 9.646 0.3593 -0.5411 0.0871 37964TIP3 H178997 6.762 11.023 9.715 1.5854 0.7272 0.1673 37964TIP3 H278998 6.778 10.888 9.648 -0.9128 -0.0839 1.0964 37965TIP3 OH278999 9.346 10.232 4.385 0.0413 0.2001 -0.1404 37965TIP3 H179000 9.313 10.322 4.378 1.4054 0.8098 0.9083 37965TIP3 H279001 9.439 10.242 4.403 0.5530 -1.4566 -1.6254 37966TIP3 OH279002 6.289 3.276 10.572 -0.2164 -0.0580 0.2990 37966TIP3 H179003 6.319 3.291 10.483 -0.4048 1.8484 0.5139 37966TIP3 H279004 6.311 3.356 10.619 -0.5144 -0.8420 1.8713 37967TIP3 OH279005 6.765 2.229 10.474 -0.3188 0.7352 0.6615 37967TIP3 H179006 6.719 2.251 10.555 0.2368 0.9244 0.9285 37967TIP3 H279007 6.853 2.203 10.503 -0.7115 -1.1481 0.3086 37968TIP3 OH279008 6.757 2.945 9.842 -0.3402 0.6313 0.1646 37968TIP3 H179009 6.746 2.964 9.749 -0.3465 -0.7613 -0.1427 37968TIP3 H279010 6.801 3.022 9.877 0.4141 0.8454 -1.1696 37969TIP3 OH279011 0.163 9.277 10.028 0.3210 -0.0246 -0.5444 37969TIP3 H179012 0.083 9.329 10.039 1.4862 1.9546 -0.8716 37969TIP3 H279013 0.137 9.204 9.972 -1.7385 -0.7238 1.1770 37970TIP3 OH279014 10.383 2.905 8.804 0.6509 0.3481 0.0818 37970TIP3 H179015 10.311 2.920 8.743 0.8301 0.4929 -0.0943 37970TIP3 H279016 10.356 2.828 8.855 0.5188 0.2042 -0.2062 37971TIP3 OH279017 4.617 11.229 11.450 0.1179 -1.1594 -0.0554 37971TIP3 H179018 4.582 11.151 11.408 0.0734 -2.0999 1.6435 37971TIP3 H279019 4.621 11.294 11.380 -0.9918 -2.3073 -1.2457 37972TIP3 OH279020 0.390 1.091 12.430 -0.0553 -0.3543 0.0087 37972TIP3 H179021 0.343 1.012 12.455 -2.6428 1.4008 1.0786 37972TIP3 H279022 0.328 1.141 12.377 1.6083 0.8804 -0.8850 37973TIP3 OH279023 3.458 5.140 11.618 0.2217 0.0920 0.3149 37973TIP3 H179024 3.368 5.155 11.647 0.2075 -1.6178 1.3462 37973TIP3 H279025 3.459 5.047 11.593 1.6622 0.1130 0.2223 37974TIP3 OH279026 1.810 3.582 11.692 -0.2321 0.0662 0.0047 37974TIP3 H179027 1.874 3.548 11.755 -0.6557 0.7082 0.7940 37974TIP3 H279028 1.763 3.505 11.662 0.4359 -0.3289 -0.0384 37975TIP3 OH279029 8.790 7.046 1.136 -0.1196 0.1423 0.3785 37975TIP3 H179030 8.804 7.000 1.053 1.3260 -0.5521 0.9670 37975TIP3 H279031 8.876 7.045 1.178 -0.6992 0.9938 1.6359 37976TIP3 OH279032 10.309 6.781 12.429 -0.2163 0.1594 -0.3452 37976TIP3 H179033 10.345 6.711 12.374 -1.4662 -0.2708 -0.6516 37976TIP3 H279034 10.303 6.742 12.516 -0.6725 -0.0378 -0.4624 37977TIP3 OH279035 7.939 3.680 9.186 0.0106 0.2080 -0.4009 37977TIP3 H179036 7.940 3.771 9.216 -0.9158 0.1528 -0.1544 37977TIP3 H279037 7.885 3.681 9.107 0.3959 -0.0545 -0.6712 37978TIP3 OH279038 7.518 8.703 14.110 -0.1774 -0.1213 -0.0677 37978TIP3 H179039 7.476 8.787 14.131 -1.8151 -1.0019 0.2771 37978TIP3 H279040 7.584 8.693 14.179 0.7929 1.3600 -0.7135 37979TIP3 OH279041 6.478 10.881 12.071 0.3119 0.0568 0.4986 37979TIP3 H179042 6.489 10.882 12.166 0.3164 -1.6914 0.5574 37979TIP3 H279043 6.387 10.905 12.057 0.4377 0.8034 0.8959 37980TIP3 OH279044 9.857 0.406 0.833 0.1198 -0.0657 -0.3860 37980TIP3 H179045 9.909 0.327 0.843 -0.0663 -0.0455 0.9708 37980TIP3 H279046 9.918 0.478 0.850 -0.0450 0.0100 -0.0962 37981TIP3 OH279047 3.095 6.127 9.932 0.4129 -0.5055 -0.0866 37981TIP3 H179048 3.187 6.151 9.939 0.4423 -0.5094 -0.4192 37981TIP3 H279049 3.076 6.134 9.838 -0.5955 2.0117 0.2257 37982TIP3 OH279050 4.821 11.196 5.437 -0.7246 0.5180 -0.1181 37982TIP3 H179051 4.814 11.242 5.520 -2.9762 2.1509 -1.1146 37982TIP3 H279052 4.805 11.263 5.370 -0.2405 -0.9745 -1.8322 37983TIP3 OH279053 4.494 9.303 13.902 -0.1902 0.6633 0.0566 37983TIP3 H179054 4.422 9.354 13.940 -1.1289 -0.2962 -0.3832 37983TIP3 H279055 4.572 9.357 13.918 -0.8077 1.1649 1.6344 37984TIP3 OH279056 0.849 5.234 13.248 -0.3102 0.5984 0.2222 37984TIP3 H179057 0.919 5.185 13.290 0.1469 1.1814 0.1580 37984TIP3 H279058 0.796 5.168 13.203 0.4497 0.1944 -0.0961 37985TIP3 OH279059 10.597 2.784 9.281 0.0007 0.4073 0.1547 37985TIP3 H179060 10.599 2.858 9.219 -0.1123 1.6759 1.6040 37985TIP3 H279061 10.533 2.723 9.243 -0.9864 1.7201 -0.3723 37986TIP3 OH279062 11.233 0.583 0.085 -0.1954 0.0714 -0.1945 37986TIP3 H179063 11.258 0.541 0.168 -0.6471 -0.0616 -0.1242 37986TIP3 H279064 11.146 0.618 0.102 -0.4913 -0.3770 -0.7641 37987TIP3 OH279065 7.545 1.656 2.357 0.6919 0.0777 0.3413 37987TIP3 H179066 7.555 1.561 2.363 0.8650 0.1147 0.6941 37987TIP3 H279067 7.510 1.682 2.442 2.1074 0.5018 0.8259 37988TIP3 OH279068 9.746 7.202 1.148 0.1323 -0.3675 -0.0793 37988TIP3 H179069 9.679 7.245 1.200 0.4081 -1.4648 1.2486 37988TIP3 H279070 9.827 7.216 1.197 0.6447 -0.2232 -0.9509 37989TIP3 OH279071 9.942 7.099 12.096 -0.1671 0.4057 -0.1555 37989TIP3 H179072 9.886 7.108 12.019 -1.1283 -1.5101 0.2796 37989TIP3 H279073 9.976 7.010 12.091 2.0848 1.1818 0.1339 37990TIP3 OH279074 10.260 2.198 3.366 -0.1695 -0.5925 -0.2820 37990TIP3 H179075 10.190 2.241 3.414 -0.7113 -1.5303 -0.2024 37990TIP3 H279076 10.340 2.241 3.397 -0.5825 -0.5616 0.7988 37991TIP3 OH279077 12.060 7.780 3.610 0.6150 -0.2467 -0.0772 37991TIP3 H179078 12.055 7.875 3.599 0.5223 -0.2048 0.3238 37991TIP3 H279079 11.972 7.754 3.634 0.5914 -0.4651 -0.3987 37992TIP3 OH279080 7.279 12.122 2.909 -0.5828 0.3645 -0.0493 37992TIP3 H179081 7.195 12.132 2.864 -0.4980 0.8078 -0.1202 37992TIP3 H279082 7.344 12.140 2.842 -0.4345 0.2242 0.0556 37993TIP3 OH279083 9.730 6.616 4.053 -0.5829 -0.0278 0.2983 37993TIP3 H179084 9.723 6.594 3.961 -0.6868 -1.6098 0.6658 37993TIP3 H279085 9.657 6.676 4.069 0.1835 1.2811 -0.9036 37994TIP3 OH279086 7.668 12.117 0.327 -0.0994 0.3587 0.2236 37994TIP3 H179087 7.750 12.112 0.375 1.0839 0.3231 -1.6862 37994TIP3 H279088 7.654 12.029 0.293 -0.3928 0.6029 -0.3033 37995TIP3 OH279089 7.950 3.294 9.503 -0.0419 -0.2061 0.5191 37995TIP3 H179090 8.023 3.253 9.457 -0.1005 -0.3346 0.5393 37995TIP3 H279091 7.883 3.225 9.505 0.0329 -0.2649 0.9709 37996TIP3 OH279092 7.081 3.667 1.417 -0.3758 -0.5366 0.3249 37996TIP3 H179093 7.044 3.585 1.450 -1.6331 -0.2514 -0.3298 37996TIP3 H279094 7.175 3.658 1.432 -0.3906 -2.4324 -0.4149 37997TIP3 OH279095 0.479 3.564 9.749 -0.2872 -0.5683 -0.2889 37997TIP3 H179096 0.531 3.538 9.673 -0.6552 0.6145 -0.9692 37997TIP3 H279097 0.540 3.559 9.822 0.2858 -0.9678 -0.7830 37998TIP3 OH279098 10.658 9.013 10.023 -0.1742 -0.0731 -0.2242 37998TIP3 H179099 10.697 9.064 10.093 0.8468 0.1410 -0.9277 37998TIP3 H279100 10.635 9.077 9.956 -0.5470 -0.3418 -0.3548 37999TIP3 OH279101 3.433 8.740 3.140 0.4000 0.3551 -0.7135 37999TIP3 H179102 3.404 8.682 3.069 -0.0694 -1.3923 0.8444 37999TIP3 H279103 3.353 8.781 3.171 0.5780 0.9547 -1.0308 38000TIP3 OH279104 1.663 5.353 9.390 0.0866 0.6652 0.3950 38000TIP3 H179105 1.743 5.370 9.441 -1.7390 -0.3737 3.9229 38000TIP3 H279106 1.605 5.427 9.411 -1.3873 -0.7191 1.3933 38001TIP3 OH279107 4.652 4.809 12.787 0.1274 -0.1935 -0.6000 38001TIP3 H179108 4.559 4.830 12.795 -0.0142 -1.2121 0.8242 38001TIP3 H279109 4.653 4.728 12.736 -0.0072 -1.6276 1.5398 38002TIP3 OH279110 11.244 8.304 2.626 0.3925 0.2619 -0.8052 38002TIP3 H179111 11.332 8.267 2.635 -0.1736 -0.8647 0.4646 38002TIP3 H279112 11.193 8.234 2.585 -0.5218 -0.1401 0.9235 38003TIP3 OH279113 10.681 3.983 12.213 -0.3933 0.2278 0.1092 38003TIP3 H179114 10.586 3.980 12.220 -0.5324 3.8588 2.2257 38003TIP3 H279115 10.698 4.027 12.130 -0.4860 -0.8352 -0.4923 38004TIP3 OH279116 9.711 5.213 0.330 0.1318 -0.1417 -0.2238 38004TIP3 H179117 9.793 5.192 0.376 1.6486 -0.8747 -3.0051 38004TIP3 H279118 9.730 5.296 0.287 -0.5414 -0.3667 -0.9675 38005TIP3 OH279119 2.309 3.835 3.749 -0.4016 -1.1630 0.3825 38005TIP3 H179120 2.230 3.842 3.695 -0.3553 -1.3936 0.2881 38005TIP3 H279121 2.311 3.918 3.798 -0.9038 -1.3064 0.6540 38006TIP3 OH279122 6.799 3.644 1.588 0.0086 -0.6451 0.0214 38006TIP3 H179123 6.744 3.590 1.531 -0.9735 -1.2674 1.4842 38006TIP3 H279124 6.860 3.581 1.627 -0.6513 -0.6121 1.1607 38007TIP3 OH279125 5.715 10.134 1.182 0.5996 -0.1151 0.2597 38007TIP3 H179126 5.723 10.187 1.261 -0.7636 0.0204 0.3323 38007TIP3 H279127 5.631 10.161 1.144 0.3492 -1.5161 -0.2190 38008TIP3 OH279128 11.529 7.733 0.531 -0.4222 -0.3077 0.6934 38008TIP3 H179129 11.557 7.821 0.558 -0.9569 -0.2918 1.2222 38008TIP3 H279130 11.459 7.749 0.468 -0.4964 -0.3510 0.7641 38009TIP3 OH279131 0.885 4.789 0.420 -0.3424 -1.0962 0.2760 38009TIP3 H179132 0.942 4.835 0.359 -0.5450 0.0379 0.9063 38009TIP3 H279133 0.809 4.762 0.368 -0.3665 -0.4182 -0.0504 38010TIP3 OH279134 2.283 10.540 13.791 -0.3579 -0.4069 0.0246 38010TIP3 H179135 2.219 10.483 13.832 -0.4816 -0.8938 -0.8162 38010TIP3 H279136 2.335 10.482 13.736 -1.0020 0.3787 -1.4913 38011TIP3 OH279137 2.533 8.956 4.547 -0.1249 0.5762 0.4659 38011TIP3 H179138 2.447 8.917 4.562 -0.3032 0.6008 -0.4411 38011TIP3 H279139 2.555 8.999 4.629 -0.7507 0.1342 0.8703 38012TIP3 OH279140 6.372 4.689 1.338 -0.1762 0.1303 -0.2455 38012TIP3 H179141 6.456 4.675 1.381 -0.3540 1.6779 0.6859 38012TIP3 H279142 6.346 4.777 1.365 -2.2248 -0.4126 -0.2890 38013TIP3 OH279143 9.950 7.024 13.333 -0.1793 -0.0797 -0.0582 38013TIP3 H179144 9.854 7.033 13.334 -0.7586 -3.9119 -2.0248 38013TIP3 H279145 9.977 7.068 13.253 0.0535 2.2722 1.1943 38014TIP3 OH279146 0.769 1.784 14.052 0.1049 0.8265 0.4339 38014TIP3 H179147 0.727 1.858 14.007 2.0974 0.7148 -1.7705 38014TIP3 H279148 0.862 1.805 14.050 0.6029 -1.1790 0.8354 38015TIP3 OH279149 4.702 9.707 11.942 0.0543 -0.5916 -0.2488 38015TIP3 H179150 4.783 9.663 11.970 -1.1946 -1.5429 2.1199 38015TIP3 H279151 4.633 9.665 11.994 -2.1638 -0.5968 -2.9635 38016TIP3 OH279152 7.476 0.947 2.480 -0.0097 0.0380 -0.1916 38016TIP3 H179153 7.486 0.928 2.386 0.5442 -2.4186 0.3047 38016TIP3 H279154 7.565 0.939 2.515 -0.4385 -0.6084 0.7792 38017TIP3 OH279155 7.366 6.471 10.127 -0.0080 0.2844 -0.1071 38017TIP3 H179156 7.320 6.535 10.181 0.2504 0.0963 0.3345 38017TIP3 H279157 7.459 6.488 10.143 0.1427 1.4514 -1.8950 38018TIP3 OH279158 6.194 1.761 0.952 -0.3626 -0.3115 -0.2119 38018TIP3 H179159 6.112 1.806 0.968 0.1848 0.4321 0.6267 38018TIP3 H279160 6.261 1.830 0.958 0.3060 -0.8500 -1.1260 38019TIP3 OH279161 11.177 5.860 13.264 -0.0852 0.1347 0.0930 38019TIP3 H179162 11.105 5.921 13.277 -2.1205 -2.1318 0.0588 38019TIP3 H279163 11.195 5.825 13.351 1.5624 1.1998 0.2367 38020TIP3 OH279164 6.818 1.012 10.937 0.0165 0.2394 -0.3838 38020TIP3 H179165 6.735 0.971 10.959 -0.0353 0.3878 -0.3024 38020TIP3 H279166 6.798 1.072 10.865 0.7087 -2.4598 -3.0458 38021TIP3 OH279167 9.936 1.204 12.553 0.2991 0.5831 0.2519 38021TIP3 H179168 9.979 1.131 12.599 0.9209 1.0563 0.4375 38021TIP3 H279169 10.008 1.259 12.523 -0.0907 0.2018 -1.4660 38022TIP3 OH279170 11.499 2.764 11.552 -0.4153 -0.2666 -0.3634 38022TIP3 H179171 11.438 2.715 11.607 -1.2214 0.9060 -0.1835 38022TIP3 H279172 11.451 2.780 11.471 0.1147 -0.4057 -0.7132 38023TIP3 OH279173 3.508 8.271 12.355 0.4684 0.7550 -0.2629 38023TIP3 H179174 3.485 8.343 12.295 -1.5204 -0.2232 -0.7500 38023TIP3 H279175 3.513 8.194 12.299 -0.6037 -0.0301 0.6705 38024TIP3 OH279176 0.053 5.751 11.526 0.2021 -0.7381 0.0349 38024TIP3 H179177 0.044 5.703 11.443 0.9984 0.8905 -1.0377 38024TIP3 H279178 0.088 5.836 11.500 -3.2298 1.3315 1.5982 38025TIP3 OH279179 5.781 12.112 13.749 -0.0858 -0.3293 0.1508 38025TIP3 H179180 5.762 12.133 13.658 -0.5813 0.6975 0.4799 38025TIP3 H279181 5.870 12.145 13.763 0.7026 -2.0657 -0.4257 38026TIP3 OH279182 8.725 7.278 0.669 0.0931 -0.6239 -0.1443 38026TIP3 H179183 8.774 7.217 0.614 1.8050 -0.0655 0.6839 38026TIP3 H279184 8.745 7.252 0.759 -0.4868 0.1279 0.2200 38027TIP3 OH279185 10.586 8.322 0.257 -0.6587 -0.1104 0.0848 38027TIP3 H179186 10.517 8.316 0.190 -0.9936 1.5241 0.2355 38027TIP3 H279187 10.560 8.397 0.312 0.3500 -0.5298 1.1904 38028TIP3 OH279188 11.709 1.868 11.882 -0.1616 -0.3561 0.0395 38028TIP3 H179189 11.688 1.780 11.914 0.6708 -1.7556 -2.9576 38028TIP3 H279190 11.805 1.871 11.883 -0.1815 0.4707 -0.0463 38029TIP3 OH279191 7.837 8.983 11.153 -0.0410 -0.2759 -0.0624 38029TIP3 H179192 7.917 8.971 11.205 0.0161 3.0253 0.8083 38029TIP3 H279193 7.778 9.031 11.211 -1.4138 0.2344 -1.8029 38030TIP3 OH279194 4.842 4.149 13.346 0.4236 0.2179 -0.0517 38030TIP3 H179195 4.800 4.103 13.419 0.7730 -0.8484 -0.5111 38030TIP3 H279196 4.807 4.238 13.352 -2.2208 -0.6691 -0.6256 38031TIP3 OH279197 10.477 3.339 2.520 0.2170 -0.0791 0.2359 38031TIP3 H179198 10.510 3.284 2.590 -2.1289 -1.2855 0.4904 38031TIP3 H279199 10.508 3.298 2.440 0.1410 -0.6244 0.4836 38032TIP3 OH279200 9.020 5.877 10.713 0.5004 -0.3081 -0.3556 38032TIP3 H179201 9.048 5.835 10.795 1.7808 0.2379 -0.4929 38032TIP3 H279202 8.940 5.830 10.688 -1.2296 0.9299 2.3486 38033TIP3 OH279203 2.042 7.595 1.455 -0.0106 0.5246 -0.4361 38033TIP3 H179204 2.062 7.685 1.431 0.6105 0.8569 1.2145 38033TIP3 H279205 2.117 7.544 1.423 0.3653 0.8195 -0.0271 38034TIP3 OH279206 5.203 2.503 11.405 0.3149 -0.4661 0.3317 38034TIP3 H179207 5.196 2.597 11.389 -2.0026 -0.3712 1.4614 38034TIP3 H279208 5.214 2.464 11.318 0.8709 0.7995 -0.1837 38035TIP3 OH279209 9.340 8.345 12.348 0.2326 0.1929 0.0485 38035TIP3 H179210 9.281 8.362 12.275 -1.7912 -0.2282 1.4859 38035TIP3 H279211 9.297 8.384 12.424 0.3520 -2.5086 1.6648 38036TIP3 OH279212 11.828 11.018 3.617 -0.2066 0.4998 0.4224 38036TIP3 H179213 11.777 10.949 3.576 -0.4095 0.2665 1.0502 38036TIP3 H279214 11.775 11.097 3.607 -0.5593 0.3131 0.8229 38037TIP3 OH279215 6.434 11.188 12.747 -0.6098 -0.5393 0.5875 38037TIP3 H179216 6.398 11.276 12.757 0.2710 0.3573 -2.9799 38037TIP3 H279217 6.510 11.186 12.805 -0.1934 1.3678 0.1596 38038TIP3 OH279218 8.487 0.277 3.068 -0.0279 -0.0659 0.5745 38038TIP3 H179219 8.560 0.215 3.068 0.2726 0.1892 3.0314 38038TIP3 H279220 8.438 0.256 3.147 0.4671 3.1849 1.8825 38039TIP3 OH279221 12.133 4.561 10.546 -0.5329 0.1658 0.7093 38039TIP3 H179222 12.144 4.531 10.637 2.4078 1.3128 0.8635 38039TIP3 H279223 12.161 4.487 10.493 -0.4965 0.0945 0.8267 38040TIP3 OH279224 10.698 10.492 0.139 -0.3401 -0.3722 0.5737 38040TIP3 H179225 10.749 10.569 0.113 0.0402 -0.1791 1.8362 38040TIP3 H279226 10.704 10.433 0.064 -1.7883 1.3475 -1.0099 38041TIP3 OH279227 11.962 0.050 13.964 0.1247 0.2889 -0.6053 38041TIP3 H179228 11.897 0.068 14.032 0.3730 2.1074 -0.7945 38041TIP3 H279229 12.046 0.054 14.010 0.4465 3.4221 -1.2276 38042TIP3 OH279230 7.500 1.541 1.320 0.2847 0.0519 -0.4368 38042TIP3 H179231 7.506 1.472 1.253 -1.6773 -0.1406 -0.4517 38042TIP3 H279232 7.419 1.523 1.367 1.1573 0.7321 1.4294 38043TIP3 OH279233 7.955 5.431 0.084 0.0505 -0.6092 -0.0822 38043TIP3 H179234 7.998 5.398 0.005 -0.2241 0.5266 -0.7395 38043TIP3 H279235 8.015 5.498 0.117 -0.7619 0.3631 -0.5075 38044TIP3 OH279236 10.017 6.811 12.459 0.6433 -0.2699 0.0450 38044TIP3 H179237 10.102 6.768 12.463 -0.0785 -1.8038 -0.5689 38044TIP3 H279238 9.970 6.780 12.536 1.5312 2.7139 1.9720 38045TIP3 OH279239 11.558 9.736 2.194 0.1585 0.1032 0.4919 38045TIP3 H179240 11.644 9.775 2.176 -0.7256 1.7560 -0.3928 38045TIP3 H279241 11.551 9.664 2.132 0.4955 0.6120 -0.1492 38046TIP3 OH279242 11.905 12.208 1.018 -0.1289 -0.6429 0.0592 38046TIP3 H179243 11.813 12.235 1.027 -0.2991 -0.6523 -1.4207 38046TIP3 H279244 11.942 12.221 1.105 -0.5265 3.2078 -0.1679 38047TIP3 OH279245 3.068 5.656 9.776 -0.0601 0.3106 0.4236 38047TIP3 H179246 2.999 5.606 9.733 -1.0956 0.4045 1.8969 38047TIP3 H279247 3.144 5.598 9.775 -0.4928 -0.2567 -0.1881 38048TIP3 OH279248 11.104 11.696 10.779 -0.0971 0.1053 -0.2828 38048TIP3 H179249 11.063 11.669 10.862 1.9270 -1.8096 0.1923 38048TIP3 H279250 11.149 11.777 10.800 -2.2936 1.4604 -0.4494 38049TIP3 OH279251 0.845 10.479 12.166 -0.4513 0.0343 0.4207 38049TIP3 H179252 0.887 10.497 12.249 -1.2726 0.8548 0.6751 38049TIP3 H279253 0.868 10.553 12.110 -2.2847 0.9964 0.8649 38050TIP3 OH279254 5.966 11.252 10.654 -0.5659 -0.0793 0.1260 38050TIP3 H179255 5.891 11.243 10.713 -1.1465 1.0421 -0.4012 38050TIP3 H279256 5.927 11.278 10.570 0.4601 1.2332 0.0243 38051TIP3 OH279257 5.784 10.447 0.332 0.1742 0.5685 -0.0258 38051TIP3 H179258 5.706 10.398 0.306 0.0205 0.6867 0.2071 38051TIP3 H279259 5.755 10.538 0.339 0.7182 0.8881 -1.5401 38052TIP3 OH279260 8.910 1.121 11.932 -0.0562 0.5080 -0.1670 38052TIP3 H179261 8.823 1.088 11.956 -1.3227 2.5786 -1.5445 38052TIP3 H279262 8.970 1.051 11.955 -2.3284 -1.8980 -1.0997 38053TIP3 OH279263 11.847 2.306 9.523 -0.6741 -0.5611 -0.6886 38053TIP3 H179264 11.763 2.277 9.486 -1.5073 -1.4333 1.6928 38053TIP3 H279265 11.838 2.401 9.531 -1.1906 -0.5763 -0.9939 38054TIP3 OH279266 7.228 7.648 2.260 -0.0502 0.0509 -0.1395 38054TIP3 H179267 7.213 7.698 2.340 1.3723 1.8186 -0.9222 38054TIP3 H279268 7.290 7.580 2.286 -0.9862 -0.5339 0.6342 38055TIP3 OH279269 5.625 4.160 10.043 0.1366 -0.4978 0.1283 38055TIP3 H179270 5.709 4.115 10.052 0.7322 0.3954 -0.7499 38055TIP3 H279271 5.639 4.245 10.084 -0.5944 -0.6206 0.6615 38056TIP3 OH279272 9.245 7.107 0.219 -0.4095 0.4845 -0.0469 38056TIP3 H179273 9.153 7.090 0.198 -0.5328 -1.0143 1.4592 38056TIP3 H279274 9.242 7.168 0.293 -0.1835 0.8375 -0.3301 38057TIP3 OH279275 4.684 8.278 14.186 0.2507 -0.1639 0.1385 38057TIP3 H179276 4.724 8.304 0.036 0.1934 0.7998 -0.1245 38057TIP3 H279277 4.746 8.306 14.119 -0.2485 0.1399 -0.2034 38058TIP3 OH279278 8.108 9.864 3.944 0.2244 0.2077 -0.2455 38058TIP3 H179279 8.139 9.865 4.035 4.5132 -1.4879 -1.4301 38058TIP3 H279280 8.068 9.778 3.934 2.9096 -1.1131 -0.6564 38059TIP3 OH279281 1.364 3.403 0.548 -0.0574 0.3157 -0.3429 38059TIP3 H179282 1.334 3.358 0.626 1.5999 0.1390 0.2434 38059TIP3 H279283 1.384 3.492 0.577 0.7048 0.2087 -0.5030 38060TIP3 OH279284 11.327 6.304 2.866 -0.2532 0.2764 0.7982 38060TIP3 H179285 11.279 6.365 2.810 -0.2771 -1.0746 -0.7390 38060TIP3 H279286 11.321 6.341 2.954 0.2834 2.7990 -0.1464 38061TIP3 OH279287 0.419 6.022 11.310 0.1935 -0.1571 -0.1649 38061TIP3 H179288 0.492 5.961 11.315 1.1523 1.0067 0.5117 38061TIP3 H279289 0.404 6.033 11.216 3.8681 2.9286 -0.6360 38062TIP3 OH279290 5.319 7.442 10.019 0.1720 0.7707 -0.5104 38062TIP3 H179291 5.400 7.480 9.987 0.2585 -0.6672 -2.1431 38062TIP3 H279292 5.252 7.506 9.996 0.6353 1.2003 -0.6887 38063TIP3 OH279293 8.024 9.395 2.495 0.2271 0.3261 -1.0785 38063TIP3 H179294 8.000 9.474 2.544 1.2675 1.0443 -1.6868 38063TIP3 H279295 8.084 9.348 2.553 -0.2003 0.0903 -0.8171 38064TIP3 OH279296 0.983 5.772 10.983 0.2038 -0.0485 -0.0122 38064TIP3 H179297 1.056 5.828 11.010 0.1885 1.6575 -3.1336 38064TIP3 H279298 1.024 5.688 10.960 0.6534 -0.2898 1.5298 38065TIP3 OH279299 5.513 11.112 9.132 0.3983 0.4656 0.3705 38065TIP3 H179300 5.439 11.135 9.189 0.8694 0.3287 1.0576 38065TIP3 H279301 5.562 11.194 9.122 -0.6627 0.9269 -1.3527 38066TIP3 OH279302 10.086 5.565 1.109 0.0997 0.4104 0.0341 38066TIP3 H179303 10.059 5.586 1.199 -0.1307 1.9575 -0.3639 38066TIP3 H279304 10.004 5.548 1.063 0.1832 0.1424 -0.0176 38067TIP3 OH279305 7.471 0.262 13.214 0.3598 -0.0883 -0.6765 38067TIP3 H179306 7.446 0.268 13.306 0.8065 1.4612 -0.6225 38067TIP3 H279307 7.545 0.202 13.213 -0.0509 -0.6188 -0.1316 38068TIP3 OH279308 11.718 0.798 9.965 0.0000 -0.1743 -0.1639 38068TIP3 H179309 11.767 0.881 9.963 1.1845 -0.7649 1.5651 38068TIP3 H279310 11.632 0.822 10.001 -0.5658 0.6658 -1.9806 38069TIP3 OH279311 8.568 3.548 2.751 0.8332 0.2483 0.4381 38069TIP3 H179312 8.646 3.564 2.699 0.3809 2.9340 0.4403 38069TIP3 H279313 8.600 3.544 2.842 1.2834 -1.6799 0.2275 38070TIP3 OH279314 8.934 7.011 0.293 0.6557 0.1140 0.2104 38070TIP3 H179315 8.936 6.980 0.203 0.0135 3.2637 -1.0456 38070TIP3 H279316 8.842 7.005 0.318 0.4608 1.2331 -0.1819 38071TIP3 OH279317 1.129 11.162 13.356 -0.7343 -0.0216 -0.0366 38071TIP3 H179318 1.212 11.162 13.403 -0.6298 0.5033 -0.2142 38071TIP3 H279319 1.073 11.221 13.406 -0.5687 0.6712 -0.6515 38072TIP3 OH279320 11.115 5.160 8.663 -0.0198 0.2858 0.2521 38072TIP3 H179321 11.024 5.134 8.652 -0.4968 1.7476 0.5223 38072TIP3 H279322 11.117 5.252 8.637 1.6578 -0.0636 -1.0928 38073TIP3 OH279323 6.631 0.356 12.023 0.0895 0.2780 0.3450 38073TIP3 H179324 6.695 0.426 12.040 -0.4957 0.8043 0.4288 38073TIP3 H279325 6.659 0.284 12.079 -0.9396 1.4512 2.4991 38074TIP3 OH279326 8.907 8.332 11.213 0.0932 -0.5842 0.1482 38074TIP3 H179327 8.875 8.422 11.222 -0.7904 -0.7499 -1.1912 38074TIP3 H279328 8.954 8.316 11.295 0.2310 1.0779 0.4359 38075TIP3 OH279329 0.806 0.860 13.930 0.2274 0.1993 0.2619 38075TIP3 H179330 0.773 0.898 13.849 -0.4721 -0.7704 0.0725 38075TIP3 H279331 0.859 0.785 13.902 -0.7574 -0.6975 0.7011 38076TIP3 OH279332 11.508 11.173 11.590 0.1629 -0.2967 -0.4048 38076TIP3 H179333 11.538 11.154 11.679 -1.4881 -0.8490 0.0764 38076TIP3 H279334 11.585 11.160 11.535 0.8344 -1.4971 0.7663 38077TIP3 OH279335 4.062 10.793 10.194 0.2207 -0.3633 -0.0325 38077TIP3 H179336 4.015 10.710 10.197 1.8414 -1.2779 1.8267 38077TIP3 H279337 4.040 10.830 10.108 -2.5650 -1.4575 0.0971 38078TIP3 OH279338 10.177 4.112 2.239 0.1342 -0.2385 0.5645 38078TIP3 H179339 10.126 4.180 2.194 -1.3445 -2.0459 -0.6436 38078TIP3 H279340 10.246 4.089 2.176 0.3448 -0.1931 0.7784 38079TIP3 OH279341 7.432 7.040 11.900 0.2812 0.1023 -0.1847 38079TIP3 H179342 7.412 7.025 11.807 1.0359 2.7193 -0.8541 38079TIP3 H279343 7.527 7.041 11.904 0.2535 0.4210 0.5338 38080TIP3 OH279344 8.315 7.612 11.719 -0.2623 -0.1931 0.1128 38080TIP3 H179345 8.373 7.605 11.795 -0.3321 -1.1817 0.0859 38080TIP3 H279346 8.245 7.671 11.748 0.7368 1.0357 0.1420 38081TIP3 OH279347 2.966 9.978 4.958 0.2167 0.5611 -0.2877 38081TIP3 H179348 3.021 10.051 4.930 -1.5335 2.3428 0.6094 38081TIP3 H279349 3.013 9.940 5.032 1.1882 0.7244 -0.8005 38082TIP3 OH279350 12.206 8.097 1.782 0.1195 -0.1372 -0.0917 38082TIP3 H179351 12.143 8.098 1.855 2.0049 1.0091 1.6374 38082TIP3 H279352 12.235 8.006 1.777 0.4196 -0.1281 1.0499 38083TIP3 OH279353 6.385 4.629 4.797 0.1253 -0.5222 0.1573 38083TIP3 H179354 6.401 4.716 4.761 -2.1396 -0.4849 -0.9557 38083TIP3 H279355 6.414 4.569 4.728 1.1719 -0.6388 0.6944 38084TIP3 OH279356 1.219 4.834 4.879 0.0222 -0.5044 -0.0589 38084TIP3 H179357 1.173 4.884 4.946 1.3920 0.6099 0.0883 38084TIP3 H279358 1.210 4.887 4.799 -0.2731 -1.0536 -0.3956 38085TIP3 OH279359 5.102 7.367 3.798 0.1394 0.1470 0.0785 38085TIP3 H179360 5.173 7.375 3.734 -1.7613 0.6071 -2.1204 38085TIP3 H279361 5.118 7.437 3.860 1.3700 0.5127 -0.6115 38086TIP3 OH279362 11.211 3.135 2.847 -0.1142 0.5996 -0.5003 38086TIP3 H179363 11.144 3.200 2.870 -0.3797 0.3745 -0.6371 38086TIP3 H279364 11.266 3.129 2.925 -0.6798 0.2515 -0.1175 38087TIP3 OH279365 9.407 8.554 12.152 0.4146 -0.3591 -0.5458 38087TIP3 H179366 9.490 8.603 12.147 0.5918 -0.7993 -2.8339 38087TIP3 H279367 9.424 8.486 12.217 1.0210 0.9901 0.7732 38088TIP3 OH279368 2.342 11.234 13.543 -0.5004 0.0357 -0.9149 38088TIP3 H179369 2.306 11.184 13.616 -0.0655 1.0073 -0.0082 38088TIP3 H279370 2.432 11.256 13.570 -0.6309 1.1760 -1.3301 38089TIP3 OH279371 10.421 4.122 2.114 -0.6142 -0.0628 0.8020 38089TIP3 H179372 10.498 4.100 2.062 -0.2885 0.8374 0.8851 38089TIP3 H279373 10.439 4.210 2.147 -1.5525 0.0428 1.0545 38090TIP3 OH279374 7.150 9.726 11.915 0.0691 -0.0227 -0.0934 38090TIP3 H179375 7.128 9.782 11.841 0.4306 2.0886 1.3051 38090TIP3 H279376 7.065 9.700 11.952 -0.1514 1.4505 0.5152 38091TIP3 OH279377 2.321 4.166 1.882 0.3599 0.4732 0.5143 38091TIP3 H179378 2.315 4.073 1.905 -0.6307 0.2581 -0.5747 38091TIP3 H279379 2.411 4.177 1.850 0.2294 -0.2991 -0.1385 38092TIP3 OH279380 1.200 7.394 5.148 -0.0951 -0.1488 -0.0482 38092TIP3 H179381 1.131 7.329 5.162 -0.4494 0.5397 1.6721 38092TIP3 H279382 1.158 7.478 5.167 1.1999 0.2777 1.1328 38093TIP3 OH279383 11.877 11.445 10.554 -0.5973 0.2740 -0.4034 38093TIP3 H179384 11.917 11.358 10.549 2.8039 1.7553 -2.1087 38093TIP3 H279385 11.935 11.494 10.612 -1.9952 1.6581 -0.1319 38094TIP3 OH279386 9.083 8.358 5.169 0.4092 0.0502 0.0553 38094TIP3 H179387 9.054 8.276 5.129 1.0507 0.4684 -1.3369 38094TIP3 H279388 9.123 8.331 5.252 0.9523 -1.0961 -0.5556 38095TIP3 OH279389 2.405 8.167 1.615 0.2650 -0.0825 0.2819 38095TIP3 H179390 2.427 8.259 1.628 -0.7040 0.6792 -2.7963 38095TIP3 H279391 2.489 8.124 1.600 0.6583 0.4139 1.0126 38096TIP3 OH279392 10.946 10.502 3.176 -0.6284 -0.3527 -0.7392 38096TIP3 H179393 10.987 10.587 3.195 -0.9721 0.0648 -1.7969 38096TIP3 H279394 10.937 10.460 3.262 -2.4237 1.5871 0.1130 38097TIP3 OH279395 10.586 2.759 14.227 -0.2945 0.2577 0.0166 38097TIP3 H179396 10.497 2.739 0.023 -0.1501 -0.3925 0.0261 38097TIP3 H279397 10.621 2.676 14.197 0.3752 0.4696 0.1838 38098TIP3 OH279398 3.030 1.902 13.019 0.1894 -0.1589 0.0780 38098TIP3 H179399 3.097 1.877 13.083 1.9086 -0.1258 -1.5985 38098TIP3 H279400 3.020 1.997 13.031 3.4844 0.6700 -2.1513 38099TIP3 OH279401 11.015 0.351 0.758 -0.1940 -0.4336 0.3166 38099TIP3 H179402 10.954 0.321 0.690 -0.6172 2.3730 -0.6594 38099TIP3 H279403 11.101 0.330 0.723 -0.4666 -1.1317 0.0309 38100TIP3 OH279404 8.855 1.130 2.089 0.0460 0.1916 0.0544 38100TIP3 H179405 8.826 1.220 2.100 -0.8733 -0.2057 1.0882 38100TIP3 H279406 8.825 1.085 2.169 2.3779 -0.5532 0.5979 38101TIP3 OH279407 8.728 3.624 12.471 -0.4560 -0.0907 -0.3549 38101TIP3 H179408 8.759 3.672 12.394 -1.2298 -1.6553 -1.7141 38101TIP3 H279409 8.680 3.689 12.522 -0.4222 0.8595 -1.4830 38102TIP3 OH279410 11.432 1.958 4.877 0.5828 0.0803 0.7347 38102TIP3 H179411 11.467 2.044 4.897 -0.5962 0.7113 0.1941 38102TIP3 H279412 11.502 1.897 4.901 0.8407 1.0526 2.6800 38103TIP3 OH279413 7.927 12.177 13.538 0.0113 0.4973 0.2561 38103TIP3 H179414 7.949 12.151 13.449 0.2029 1.0121 0.1460 38103TIP3 H279415 7.933 0.011 13.537 -1.0409 0.5807 0.5430 38104TIP3 OH279416 11.104 8.122 10.763 0.2021 0.1659 0.2474 38104TIP3 H179417 11.191 8.161 10.758 -0.0807 0.7065 -1.0264 38104TIP3 H279418 11.052 8.188 10.809 -0.0336 0.9052 -1.0025 38105TIP3 OH279419 3.902 4.610 0.436 0.2157 -0.1967 -0.6897 38105TIP3 H179420 3.861 4.654 0.362 -0.8697 -0.1228 -0.0654 38105TIP3 H279421 3.915 4.520 0.406 -0.1437 -0.1457 -1.0003 38106TIP3 OH279422 9.331 10.564 11.215 0.5045 0.2262 -0.1830 38106TIP3 H179423 9.297 10.476 11.196 0.2164 0.3760 -0.3614 38106TIP3 H279424 9.324 10.611 11.132 -2.2138 1.3854 0.5803 38107TIP3 OH279425 2.569 5.339 0.594 0.4177 -0.2575 0.8749 38107TIP3 H179426 2.537 5.260 0.550 -0.3602 -1.5723 3.5999 38107TIP3 H279427 2.506 5.407 0.571 -0.5016 -1.1370 0.7460 38108TIP3 OH279428 8.238 10.724 3.320 -0.2287 -0.3838 -0.2023 38108TIP3 H179429 8.242 10.716 3.415 0.9387 -1.2537 -0.3092 38108TIP3 H279430 8.305 10.664 3.288 -0.9229 -0.4387 -1.5955 38109TIP3 OH279431 1.450 9.278 1.584 -0.2019 -0.4664 0.7263 38109TIP3 H179432 1.395 9.256 1.660 0.0205 -1.1409 0.7004 38109TIP3 H279433 1.503 9.200 1.569 0.1710 -0.1291 0.2280 38110TIP3 OH279434 7.772 4.705 3.574 0.4352 0.6533 0.5284 38110TIP3 H179435 7.868 4.709 3.579 0.6561 -1.4046 -0.8876 38110TIP3 H279436 7.745 4.797 3.567 2.4812 1.1845 -1.5166 38111TIP3 OH279437 6.921 0.577 9.477 -0.2384 -0.1142 0.1141 38111TIP3 H179438 6.998 0.630 9.496 -1.5130 1.6728 0.5560 38111TIP3 H279439 6.939 0.493 9.519 0.6737 0.8800 1.8543 38112TIP3 OH279440 1.145 5.174 0.320 0.8083 0.3911 -0.3570 38112TIP3 H179441 1.216 5.229 0.288 2.1503 -0.9067 0.2791 38112TIP3 H279442 1.178 5.138 0.402 -0.6740 -0.0894 0.0526 38113TIP3 OH279443 3.202 9.149 1.678 -0.4243 0.2639 0.1480 38113TIP3 H179444 3.150 9.074 1.651 -1.1771 0.5264 0.8215 38113TIP3 H279445 3.156 9.225 1.642 -0.4488 0.4863 0.6325 38114TIP3 OH279446 6.472 5.180 11.702 0.0195 0.1011 -0.0957 38114TIP3 H179447 6.387 5.156 11.739 -0.0429 1.2364 0.5332 38114TIP3 H279448 6.534 5.165 11.774 0.6578 -2.3042 -1.0240 38115TIP3 OH279449 1.816 4.429 8.616 -0.3645 0.1179 0.6351 38115TIP3 H179450 1.800 4.483 8.693 -1.9097 1.4787 -0.5715 38115TIP3 H279451 1.741 4.371 8.611 0.4598 -1.0076 0.9596 38116TIP3 OH279452 4.742 3.318 4.314 -0.0165 0.3720 -0.0432 38116TIP3 H179453 4.669 3.284 4.261 1.2826 -1.6783 -0.6352 38116TIP3 H279454 4.790 3.375 4.254 0.1315 -0.0772 -0.3564 38117TIP3 OH279455 10.107 7.749 3.600 0.2428 0.0508 0.2302 38117TIP3 H179456 10.063 7.664 3.590 1.1301 -0.5206 1.0453 38117TIP3 H279457 10.049 7.811 3.555 -0.8262 -0.8509 0.3145 38118TIP3 OH279458 6.369 7.391 13.758 0.7553 -0.4732 -0.1567 38118TIP3 H179459 6.389 7.300 13.736 1.3712 -0.7147 1.2424 38118TIP3 H279460 6.277 7.402 13.732 0.1191 -2.0445 1.1593 38119TIP3 OH279461 11.877 11.079 2.450 -0.5132 -0.5528 -0.2236 38119TIP3 H179462 11.943 11.146 2.431 -1.6962 0.7373 0.0862 38119TIP3 H279463 11.811 11.091 2.383 -0.5859 -1.6616 -0.3707 38120TIP3 OH279464 5.988 5.638 11.248 0.6867 -0.1732 -0.0071 38120TIP3 H179465 6.019 5.673 11.165 1.5553 -1.3969 -0.2161 38120TIP3 H279466 5.893 5.644 11.242 0.7579 0.4079 -0.7806 38121TIP3 OH279467 3.433 11.751 3.798 0.3708 -0.1313 -0.1573 38121TIP3 H179468 3.513 11.739 3.848 0.0858 -0.1825 0.2905 38121TIP3 H279469 3.454 11.821 3.736 1.4161 -1.5375 -1.4506 38122TIP3 OH279470 7.924 7.755 0.543 0.4338 0.4877 -0.1954 38122TIP3 H179471 7.919 7.755 0.448 1.8683 -0.6617 -0.3104 38122TIP3 H279472 7.979 7.679 0.565 0.6490 1.0738 1.5095 38123TIP3 OH279473 4.559 7.348 11.291 0.1198 -0.4849 0.5768 38123TIP3 H179474 4.571 7.443 11.285 0.9993 -0.6408 -0.6998 38123TIP3 H279475 4.634 7.312 11.244 -0.0142 -1.8306 1.3421 38124TIP3 OH279476 10.435 3.834 11.417 -0.2031 0.9975 0.7111 38124TIP3 H179477 10.528 3.847 11.438 -0.1753 -0.7650 1.9053 38124TIP3 H279478 10.403 3.775 11.486 -1.8866 0.5027 -0.4312 38125TIP3 OH279479 1.463 1.176 2.797 -0.0627 0.0903 -0.5828 38125TIP3 H179480 1.450 1.121 2.719 -0.0272 0.2208 -0.6823 38125TIP3 H279481 1.450 1.117 2.871 2.5479 -0.7339 -0.6633 38126TIP3 OH279482 4.564 6.773 0.669 -0.0202 0.2242 -0.1300 38126TIP3 H179483 4.507 6.815 0.605 -1.6499 -1.0838 0.3661 38126TIP3 H279484 4.598 6.695 0.624 1.1819 0.8414 -0.3255 38127TIP3 OH279485 4.316 3.632 10.620 -0.6251 0.4022 -0.4424 38127TIP3 H179486 4.238 3.631 10.564 -0.0480 0.8029 -1.2608 38127TIP3 H279487 4.362 3.712 10.596 -0.1025 0.3203 0.2516 38128TIP3 OH279488 11.063 7.880 9.322 -0.0486 -0.0750 0.5053 38128TIP3 H179489 10.971 7.857 9.309 0.2232 -0.7792 -0.2798 38128TIP3 H279490 11.095 7.813 9.383 0.0874 -0.1998 0.2990 38129TIP3 OH279491 2.920 3.248 8.966 0.1591 0.2403 -0.0036 38129TIP3 H179492 2.899 3.319 8.905 1.5689 -0.5614 -1.5103 38129TIP3 H279493 2.996 3.280 9.015 0.7807 -0.1777 -0.6672 38130TIP3 OH279494 5.188 3.423 3.590 0.1970 0.1973 0.4448 38130TIP3 H179495 5.159 3.335 3.565 -0.1000 0.6154 -0.7984 38130TIP3 H279496 5.252 3.447 3.522 -2.5550 2.4112 -1.6346 38131TIP3 OH279497 10.587 7.902 13.391 -0.1602 -0.0827 0.3447 38131TIP3 H179498 10.552 7.982 13.430 -0.6737 0.9439 -1.9995 38131TIP3 H279499 10.681 7.919 13.382 -0.5680 1.3133 -2.1993 38132TIP3 OH279500 11.777 5.199 8.748 0.2079 0.0119 0.0665 38132TIP3 H179501 11.777 5.112 8.707 -2.7455 -1.2860 2.4010 38132TIP3 H279502 11.824 5.187 8.830 -0.7149 0.4209 0.6757 38133TIP3 OH279503 8.626 3.428 10.266 -0.1086 -0.0570 -0.2806 38133TIP3 H179504 8.647 3.448 10.358 2.7816 2.0614 -1.2542 38133TIP3 H279505 8.570 3.350 10.271 -1.0954 0.6872 3.3009 38134TIP3 OH279506 3.902 11.702 13.569 0.4879 0.1447 0.3425 38134TIP3 H179507 3.905 11.751 13.652 2.7369 -2.2673 1.8494 38134TIP3 H279508 3.809 11.703 13.545 -0.0648 2.0125 2.1815 38135TIP3 OH279509 11.370 11.495 1.993 0.7900 -0.1563 0.2263 38135TIP3 H179510 11.377 11.569 2.053 -2.6096 -1.7429 2.9620 38135TIP3 H279511 11.329 11.531 1.914 1.7470 1.2921 0.3595 38136TIP3 OH279512 2.926 10.709 13.371 -0.4727 0.5855 0.6381 38136TIP3 H179513 2.886 10.708 13.284 -1.0694 -0.7643 0.9050 38136TIP3 H279514 2.959 10.798 13.381 -0.4296 0.7761 -0.9471 38137TIP3 OH279515 8.947 10.557 12.753 -0.4862 0.0424 1.3736 38137TIP3 H179516 8.920 10.644 12.723 0.1482 -0.6707 -1.6026 38137TIP3 H279517 9.040 10.551 12.732 -0.7550 -1.7097 0.4697 38138TIP3 OH279518 9.833 4.971 11.118 -0.0067 -0.2129 -0.3389 38138TIP3 H179519 9.866 5.051 11.075 -0.5276 -0.0741 -0.4839 38138TIP3 H279520 9.832 4.993 11.211 -0.6689 0.1465 -0.4252 38139TIP3 OH279521 1.065 9.132 10.761 -0.5928 0.2853 0.0144 38139TIP3 H179522 1.078 9.202 10.825 0.1119 -0.4453 0.7041 38139TIP3 H279523 0.977 9.146 10.727 0.1276 2.5045 -1.1239 38140TIP3 OH279524 6.927 3.829 12.490 0.0519 0.4088 -0.5531 38140TIP3 H179525 6.867 3.875 12.548 2.5526 0.2704 2.3965 38140TIP3 H279526 6.890 3.741 12.481 -1.1577 0.8955 -0.4264 38141TIP3 OH279527 7.038 6.790 13.018 0.0168 0.0014 0.2211 38141TIP3 H179528 7.105 6.808 12.952 -0.8671 -0.1665 -0.7314 38141TIP3 H279529 7.008 6.877 13.045 0.1944 0.0645 0.2177 38142TIP3 OH279530 11.815 1.948 3.592 0.1083 -0.1793 0.0221 38142TIP3 H179531 11.824 1.923 3.500 0.2012 -2.1777 0.5246 38142TIP3 H279532 11.721 1.958 3.605 0.1572 1.3226 -0.5419 38143TIP3 OH279533 0.554 7.540 10.629 0.9425 0.0668 0.2807 38143TIP3 H179534 0.472 7.491 10.632 0.9406 0.0083 -0.5270 38143TIP3 H279535 0.541 7.612 10.691 0.1692 0.2117 -0.0341 38144TIP3 OH279536 9.148 4.029 12.638 -0.1157 -0.3358 -0.2429 38144TIP3 H179537 9.142 4.010 12.545 -0.1667 0.4122 -0.3934 38144TIP3 H279538 9.056 4.034 12.667 -0.2349 2.6945 -0.8384 38145TIP3 OH279539 2.702 9.908 1.950 -0.0231 0.1418 -0.2392 38145TIP3 H179540 2.634 9.842 1.960 -0.8842 1.2499 1.9898 38145TIP3 H279541 2.763 9.872 1.886 -0.7152 -2.5614 0.5274 38146TIP3 OH279542 1.631 1.097 12.047 0.1595 -0.0379 0.2663 38146TIP3 H179543 1.608 1.107 12.140 0.0959 -1.4467 0.4275 38146TIP3 H279544 1.624 1.002 12.031 2.9301 -0.2027 -0.4436 38147TIP3 OH279545 4.069 9.173 13.261 0.2988 -0.1347 -0.3934 38147TIP3 H179546 4.155 9.200 13.293 0.2422 1.1337 -1.2626 38147TIP3 H279547 4.044 9.240 13.197 -2.4914 1.0178 1.6682 38148TIP3 OH279548 0.282 0.319 1.674 0.2810 0.5254 0.2184 38148TIP3 H179549 0.337 0.382 1.721 -2.0579 2.4775 0.5392 38148TIP3 H279550 0.271 0.357 1.586 1.1944 -0.9670 -0.5787 38149TIP3 OH279551 8.527 11.464 0.122 -0.1111 0.0108 -0.4477 38149TIP3 H179552 8.460 11.514 0.075 1.7128 0.9903 -2.1951 38149TIP3 H279553 8.562 11.526 0.187 -0.8701 -0.5090 0.4863 38150TIP3 OH279554 6.157 6.158 12.858 0.0821 -0.2928 0.0829 38150TIP3 H179555 6.086 6.114 12.813 0.3918 -0.4082 -0.3014 38150TIP3 H279556 6.165 6.242 12.815 0.8376 -0.6776 -0.5584 38151TIP3 OH279557 3.354 5.111 2.293 0.7126 0.1453 -0.1114 38151TIP3 H179558 3.450 5.103 2.297 0.7158 -1.3589 -1.8827 38151TIP3 H279559 3.333 5.094 2.202 -1.2501 0.8246 0.1804 38152TIP3 OH279560 12.209 7.523 11.416 0.1149 0.1016 -0.2384 38152TIP3 H179561 12.118 7.552 11.410 -0.1740 -0.8591 -0.7414 38152TIP3 H279562 12.218 7.457 11.347 0.9846 -0.3580 0.2924 38153TIP3 OH279563 1.465 8.501 9.834 -0.3190 -0.4476 0.7946 38153TIP3 H179564 1.447 8.572 9.773 2.4827 -0.0307 0.2955 38153TIP3 H279565 1.466 8.542 9.921 1.2425 0.1806 0.5121 38154TIP3 OH279566 2.554 7.718 13.297 -0.2469 0.1146 -0.8249 38154TIP3 H179567 2.492 7.651 13.327 0.5438 0.1602 1.0189 38154TIP3 H279568 2.637 7.672 13.289 0.5337 0.9980 1.4090 38155TIP3 OH279569 11.834 2.088 2.289 -0.4747 -0.1647 -0.0388 38155TIP3 H179570 11.823 2.026 2.361 -0.0295 0.0242 0.1994 38155TIP3 H279571 11.914 2.136 2.311 0.5285 -1.1079 -1.3879 38156TIP3 OH279572 5.792 10.780 11.350 0.1662 -0.2826 0.1944 38156TIP3 H179573 5.711 10.817 11.315 0.3555 0.0364 0.0982 38156TIP3 H279574 5.861 10.836 11.317 0.5221 -1.1207 -0.5171 38157TIP3 OH279575 8.896 9.599 11.470 0.0814 -0.3591 -0.5421 38157TIP3 H179576 8.930 9.557 11.549 0.4501 0.5811 -0.1870 38157TIP3 H279577 8.973 9.620 11.418 0.2158 2.4833 0.6183 38158TIP3 OH279578 8.662 3.112 12.025 0.2971 0.0079 -0.1319 38158TIP3 H179579 8.674 3.052 11.951 1.5918 0.1132 -0.0293 38158TIP3 H279580 8.724 3.183 12.008 1.8237 -0.7628 1.8458 38159TIP3 OH279581 6.005 5.412 10.947 -1.0235 -0.1762 -0.1949 38159TIP3 H179582 6.100 5.406 10.942 -0.9340 0.4346 0.4913 38159TIP3 H279583 5.977 5.326 10.980 -0.5416 0.1831 1.2458 38160TIP3 OH279584 11.180 6.245 9.057 -0.4739 -0.1136 -0.2850 38160TIP3 H179585 11.206 6.203 8.974 -0.1355 -0.1867 -0.1420 38160TIP3 H279586 11.224 6.330 9.056 -2.5294 1.0146 -1.3821 38161TIP3 OH279587 5.072 1.071 0.626 -0.0574 0.2574 0.2616 38161TIP3 H179588 5.166 1.051 0.628 -0.3127 -1.2445 -0.8643 38161TIP3 H279589 5.068 1.162 0.595 0.9938 -0.2151 -1.3969 38162TIP3 OH279590 5.280 4.901 14.100 0.0958 0.1452 0.6051 38162TIP3 H179591 5.249 4.814 14.077 0.1595 -0.5832 3.0133 38162TIP3 H279592 5.347 4.886 14.167 1.3872 1.9802 -0.1759 38163TIP3 OH279593 3.970 0.505 10.689 0.1515 -0.2577 0.4497 38163TIP3 H179594 3.906 0.435 10.677 -0.3459 0.1117 0.9243 38163TIP3 H279595 3.918 0.582 10.713 0.6552 0.3820 -0.4620 38164TIP3 OH279596 1.605 0.142 2.645 0.0230 0.2584 0.9544 38164TIP3 H179597 1.529 0.170 2.595 0.4414 -1.8159 -1.0259 38164TIP3 H279598 1.570 0.116 2.730 -1.3976 -0.1727 0.2582 38165TIP3 OH279599 6.593 4.765 9.722 -0.2781 -0.0435 -0.3563 38165TIP3 H179600 6.636 4.750 9.638 -0.9928 -1.3189 -0.5124 38165TIP3 H279601 6.633 4.702 9.781 0.0192 0.6560 0.1954 38166TIP3 OH279602 9.227 2.928 9.620 -0.3497 -0.1886 0.2888 38166TIP3 H179603 9.183 2.945 9.704 -3.8195 0.1217 -1.4527 38166TIP3 H279604 9.172 2.864 9.577 1.6997 -0.7937 -1.5687 38167TIP3 OH279605 1.229 0.620 2.999 0.5924 -0.4556 0.0235 38167TIP3 H179606 1.150 0.599 3.048 -0.7028 0.0973 -1.7044 38167TIP3 H279607 1.222 0.569 2.918 0.0271 2.3616 -1.8607 38168TIP3 OH279608 2.343 1.851 10.387 -0.0672 -0.4737 0.4705 38168TIP3 H179609 2.317 1.780 10.329 1.6402 0.3052 -1.3854 38168TIP3 H279610 2.430 1.826 10.419 0.4173 0.5987 0.0525 38169TIP3 OH279611 0.750 6.406 2.997 0.3631 0.3040 -0.6334 38169TIP3 H179612 0.677 6.449 2.952 0.0228 2.2740 1.6046 38169TIP3 H279613 0.713 6.323 3.028 -0.4879 0.6003 -0.8178 38170TIP3 OH279614 11.899 6.597 2.663 -0.2434 -0.3937 0.4684 38170TIP3 H179615 11.816 6.618 2.706 -0.1339 2.2860 -0.4566 38170TIP3 H279616 11.961 6.661 2.699 1.0382 -1.3162 -0.0333 38171TIP3 OH279617 4.797 4.098 12.441 0.1266 -0.8491 -0.1916 38171TIP3 H179618 4.799 4.009 12.477 0.2775 -0.0554 1.8862 38171TIP3 H279619 4.883 4.110 12.401 0.3568 -1.4000 0.1270 38172TIP3 OH279620 4.348 11.802 12.995 0.4322 0.3980 0.2499 38172TIP3 H179621 4.255 11.799 12.975 0.6583 -0.3365 -0.8158 38172TIP3 H279622 4.353 11.833 13.085 -0.7360 2.4752 -0.3361 38173TIP3 OH279623 5.130 12.165 1.310 0.6337 0.1930 0.7023 38173TIP3 H179624 5.053 12.108 1.304 0.1595 0.9146 -0.4521 38173TIP3 H279625 5.094 12.252 1.323 1.2680 0.5123 0.3668 38174TIP3 OH279626 5.687 5.942 3.966 -0.0664 -0.5597 0.2243 38174TIP3 H179627 5.714 5.957 4.057 2.4704 -2.5150 -0.1048 38174TIP3 H279628 5.719 6.019 3.919 1.1954 -0.8496 0.5665 38175TIP3 OH279629 9.557 6.123 1.968 -0.3527 0.4010 -0.3133 38175TIP3 H179630 9.499 6.047 1.972 2.6482 -2.0782 1.6188 38175TIP3 H279631 9.523 6.183 2.034 0.3174 -1.9694 2.3926 38176TIP3 OH279632 7.767 6.307 9.301 -0.0620 0.1239 0.2964 38176TIP3 H179633 7.808 6.323 9.216 1.7441 -1.2695 0.8466 38176TIP3 H279634 7.825 6.349 9.364 -1.0848 0.6468 0.9270 38177TIP3 OH279635 10.945 2.042 4.314 -0.4102 0.1731 -0.0259 38177TIP3 H179636 10.954 2.061 4.407 0.5801 0.2136 -0.1288 38177TIP3 H279637 10.956 1.947 4.308 0.5310 0.2885 -0.2157 38178TIP3 OH279638 9.592 2.925 14.022 0.4339 0.0312 0.6509 38178TIP3 H179639 9.655 2.905 14.092 -1.0903 -1.5057 1.6817 38178TIP3 H279640 9.514 2.955 14.069 -0.7391 -1.3603 -0.3466 38179TIP3 OH279641 3.270 0.820 3.584 -0.0168 0.6041 -0.6935 38179TIP3 H179642 3.286 0.738 3.539 -0.2586 0.4505 -0.5079 38179TIP3 H279643 3.356 0.858 3.599 0.0355 0.9951 -1.8941 38180TIP3 OH279644 8.885 1.771 12.472 -0.6803 -0.2141 -0.1125 38180TIP3 H179645 8.852 1.814 12.393 0.0648 -1.2390 -1.0100 38180TIP3 H279646 8.975 1.804 12.481 -0.8155 0.0280 0.4127 38181TIP3 OH279647 6.259 10.416 0.658 -0.1241 -0.5352 -0.1998 38181TIP3 H179648 6.336 10.451 0.701 -1.8214 1.0183 1.7812 38181TIP3 H279649 6.221 10.355 0.722 -0.3358 -1.5948 -1.2984 38182TIP3 OH279650 11.285 10.651 4.695 0.4981 -0.4382 0.6690 38182TIP3 H179651 11.215 10.587 4.681 0.0128 0.0153 0.9608 38182TIP3 H279652 11.243 10.736 4.679 1.6940 -0.2711 -2.0304 38183TIP3 OH279653 4.861 11.171 1.299 -0.8312 0.3105 -0.0760 38183TIP3 H179654 4.878 11.238 1.365 -0.1035 0.3225 -0.2765 38183TIP3 H279655 4.843 11.092 1.350 -1.7038 0.6428 0.1619 38184TIP3 OH279656 0.013 0.516 11.773 0.3243 0.3654 -0.3076 38184TIP3 H179657 12.192 0.486 11.733 0.7762 -0.3362 -0.7336 38184TIP3 H279658 0.050 0.576 11.709 0.9969 -0.6777 -0.9201 38185TIP3 OH279659 1.965 12.201 13.028 -0.0543 0.1653 0.4992 38185TIP3 H179660 1.903 12.240 12.966 -0.3563 1.5417 1.6171 38185TIP3 H279661 2.040 12.176 12.974 0.3132 2.6351 -0.2719 38186TIP3 OH279662 4.537 9.451 4.249 -0.1643 0.0161 -0.0531 38186TIP3 H179663 4.494 9.413 4.172 -0.6484 -2.1188 1.1834 38186TIP3 H279664 4.488 9.416 4.323 0.0700 2.2871 1.2701 38187TIP3 OH279665 1.510 2.530 13.096 0.2256 0.3777 -0.0112 38187TIP3 H179666 1.519 2.461 13.161 1.8392 -0.3896 -0.9693 38187TIP3 H279667 1.511 2.612 13.146 -1.7235 -0.2423 1.1379 38188TIP3 OH279668 6.679 10.108 3.459 -0.0784 0.2730 0.1872 38188TIP3 H179669 6.739 10.159 3.404 -0.4114 0.9972 0.4724 38188TIP3 H279670 6.651 10.035 3.404 1.0180 -0.0469 0.0335 38189TIP3 OH279671 1.102 2.818 1.206 -0.9116 -0.3146 -0.1713 38189TIP3 H179672 1.021 2.861 1.232 -1.8590 -0.8094 -2.1057 38189TIP3 H279673 1.155 2.887 1.167 -0.3408 0.0196 1.1417 38190TIP3 OH279674 3.750 8.874 0.465 -1.1625 -0.1193 -0.4217 38190TIP3 H179675 3.766 8.850 0.557 0.2731 3.1514 0.3226 38190TIP3 H279676 3.820 8.831 0.416 -0.9738 -0.5927 0.2530 38191TIP3 OH279677 11.940 7.055 12.405 -0.4838 -0.1437 -0.0104 38191TIP3 H179678 11.919 7.138 12.362 -0.1487 -0.3055 -0.4853 38191TIP3 H279679 11.893 6.989 12.354 1.7829 -0.6176 -1.6110 38192TIP3 OH279680 7.492 2.848 0.544 -0.2472 0.2348 -0.4937 38192TIP3 H179681 7.554 2.921 0.536 -2.1295 1.9307 -0.5228 38192TIP3 H279682 7.469 2.826 0.453 1.0622 -1.1493 -0.5355 38193TIP3 OH279683 9.917 9.184 9.463 -0.4320 -0.1134 0.5099 38193TIP3 H179684 9.951 9.274 9.457 0.6479 -0.5609 -0.4834 38193TIP3 H279685 9.860 9.186 9.539 -0.7619 1.5315 0.2708 38194TIP3 OH279686 5.433 2.183 4.193 0.0780 -0.0007 -0.2588 38194TIP3 H179687 5.388 2.257 4.233 -2.7011 -2.3075 1.1839 38194TIP3 H279688 5.378 2.160 4.118 0.8788 -0.6578 -0.6573 38195TIP3 OH279689 9.299 0.481 13.258 0.0639 0.0152 0.1724 38195TIP3 H179690 9.387 0.445 13.272 -0.6516 -1.0777 2.3036 38195TIP3 H279691 9.242 0.427 13.313 -1.6811 1.8280 0.2538 38196TIP3 OH279692 2.671 11.385 10.807 -0.2126 -0.2450 -0.0129 38196TIP3 H179693 2.686 11.470 10.765 0.2744 -0.1623 0.3235 38196TIP3 H279694 2.752 11.366 10.853 -0.9944 0.0566 1.5641 38197TIP3 OH279695 11.669 11.783 11.809 0.3510 0.2616 -0.2103 38197TIP3 H179696 11.754 11.809 11.845 1.2002 1.1545 -2.6970 38197TIP3 H279697 11.610 11.854 11.834 -0.1750 -1.0649 2.8519 38198TIP3 OH279698 10.565 10.169 10.594 -0.5822 0.2214 0.3453 38198TIP3 H179699 10.477 10.178 10.630 -0.8833 -2.8745 0.6650 38198TIP3 H279700 10.606 10.100 10.647 1.4718 0.4816 -0.8012 38199TIP3 OH279701 10.174 2.842 5.472 0.1478 0.6009 0.2339 38199TIP3 H179702 10.124 2.923 5.479 -2.8265 -0.6012 -3.5314 38199TIP3 H279703 10.140 2.787 5.542 -0.9772 1.1970 0.1791 38200TIP3 OH279704 1.796 4.959 5.188 0.1551 0.0496 -0.3086 38200TIP3 H179705 1.857 5.033 5.195 2.0223 -1.2818 -1.5898 38200TIP3 H279706 1.852 4.882 5.186 -1.7940 -1.6695 2.8585 38201TIP3 OH279707 11.174 4.420 9.527 0.0682 0.5492 0.1339 38201TIP3 H179708 11.206 4.509 9.515 1.0180 0.5325 2.1222 38201TIP3 H279709 11.196 4.398 9.617 -2.4399 -0.7947 0.5319 38202TIP3 OH279710 9.551 11.594 0.504 0.0850 0.4819 0.4385 38202TIP3 H179711 9.501 11.637 0.434 -3.0284 -0.0453 2.1772 38202TIP3 H279712 9.528 11.502 0.497 1.5007 0.0685 0.8493 38203TIP3 OH279713 4.277 2.785 12.883 0.6867 -0.4000 -0.5535 38203TIP3 H179714 4.257 2.705 12.932 -0.0942 0.7497 1.0868 38203TIP3 H279715 4.196 2.804 12.835 0.8678 -0.5465 -0.9306 38204TIP3 OH279716 0.354 2.067 11.529 0.0698 0.2719 -0.0552 38204TIP3 H179717 0.299 2.036 11.457 -1.2093 -1.5308 1.6095 38204TIP3 H279718 0.330 2.160 11.538 0.9257 0.8024 -2.4623 38205TIP3 OH279719 3.783 2.091 1.049 0.1255 -0.4553 -0.0480 38205TIP3 H179720 3.689 2.071 1.058 0.0216 -0.1842 -0.5185 38205TIP3 H279721 3.815 2.095 1.139 -0.1274 -1.4299 0.1063 38206TIP3 OH279722 6.856 4.718 13.770 -0.3268 0.3938 -0.3232 38206TIP3 H179723 6.919 4.752 13.706 -2.2954 2.7714 -1.1455 38206TIP3 H279724 6.785 4.682 13.716 0.0920 -2.0283 0.5941 38207TIP3 OH279725 7.231 3.659 4.670 0.3621 -0.3079 0.2931 38207TIP3 H179726 7.221 3.729 4.605 -0.1222 -1.9115 -1.4506 38207TIP3 H279727 7.325 3.649 4.681 0.4356 0.8999 0.9141 38208TIP3 OH279728 3.027 11.611 13.981 -0.4301 -0.7327 0.1547 38208TIP3 H179729 3.027 11.542 13.915 -2.0759 -1.1644 0.5604 38208TIP3 H279730 2.970 11.577 14.051 -2.6643 1.6888 -0.3569 38209TIP3 OH279731 9.081 0.851 1.897 -0.6976 0.0298 -0.3536 38209TIP3 H179732 9.108 0.760 1.887 -0.8123 0.0893 -1.3300 38209TIP3 H279733 9.112 0.876 1.984 -0.5763 -0.9043 -0.1151 38210TIP3 OH279734 2.900 6.237 0.219 0.2001 0.1313 -0.1087 38210TIP3 H179735 2.950 6.284 0.287 -2.1662 0.0277 1.8044 38210TIP3 H279736 2.902 6.297 0.144 3.1606 0.1042 -0.2059 38211TIP3 OH279737 8.188 1.649 3.367 -0.8131 -0.6397 0.0536 38211TIP3 H179738 8.218 1.648 3.458 -0.1489 1.5223 -0.0826 38211TIP3 H279739 8.243 1.583 3.324 1.2754 0.6373 0.5802 38212TIP3 OH279740 6.888 11.483 12.622 -0.3893 -0.1859 0.0375 38212TIP3 H179741 6.932 11.466 12.705 -1.8010 -0.7201 0.7077 38212TIP3 H279742 6.887 11.399 12.577 -0.5036 -0.1230 -0.0779 38213TIP3 OH279743 1.438 1.962 13.564 0.1040 -0.0945 -0.0258 38213TIP3 H179744 1.429 2.048 13.523 0.0631 -1.0057 -2.0753 38213TIP3 H279745 1.361 1.954 13.620 -1.0767 0.3911 -1.4886 38214TIP3 OH279746 9.051 1.054 12.935 0.2143 -0.3897 -0.1461 38214TIP3 H179747 9.084 0.968 12.962 -2.2564 -0.8606 1.6767 38214TIP3 H279748 8.986 1.035 12.868 1.5841 0.3394 -1.7674 38215TIP3 OH279749 11.375 3.770 2.266 -0.2045 0.5792 -0.1871 38215TIP3 H179750 11.340 3.721 2.341 -0.7059 1.4028 0.1184 38215TIP3 H279751 11.301 3.781 2.207 -0.3977 2.0525 0.3135 38216TIP3 OH279752 11.955 9.455 1.506 1.1869 -0.3322 0.6526 38216TIP3 H179753 11.924 9.531 1.555 0.5011 0.1430 -0.4959 38216TIP3 H279754 11.878 9.398 1.499 0.5317 0.7187 -1.9549 38217TIP3 OH279755 11.407 5.134 4.538 0.4136 -0.4673 0.0975 38217TIP3 H179756 11.464 5.128 4.615 0.4914 3.2558 0.5132 38217TIP3 H279757 11.318 5.131 4.575 0.3498 -2.4409 -0.1398 38218TIP3 OH279758 9.013 10.756 11.834 0.1566 -0.0363 -0.5579 38218TIP3 H179759 9.054 10.756 11.921 -0.7381 2.6124 -0.0470 38218TIP3 H279760 9.066 10.817 11.783 -1.0036 0.6349 -0.9885 38219TIP3 OH279761 10.691 11.186 1.072 -0.0954 0.1274 0.2769 38219TIP3 H179762 10.740 11.201 1.153 -1.1405 -0.2355 1.0071 38219TIP3 H279763 10.626 11.119 1.096 0.4442 -0.9862 -1.2234 38220TIP3 OH279764 4.844 5.061 11.731 0.1074 0.6815 0.6061 38220TIP3 H179765 4.926 5.099 11.700 -0.6506 1.3615 -0.6621 38220TIP3 H279766 4.819 5.114 11.807 1.1810 0.0237 1.4346 38221TIP3 OH279767 1.381 8.702 9.682 0.3654 -0.5904 -0.0677 38221TIP3 H179768 1.354 8.650 9.606 -0.7086 0.7694 -0.6505 38221TIP3 H279769 1.449 8.760 9.648 0.0365 -0.1289 0.0642 38222TIP3 OH279770 5.489 7.226 13.497 0.5213 0.4237 -0.2789 38222TIP3 H179771 5.405 7.207 13.538 0.4405 0.1944 -0.5465 38222TIP3 H279772 5.489 7.321 13.486 0.5408 0.4871 0.2342 38223TIP3 OH279773 6.959 2.180 1.458 -0.2831 0.4208 0.0491 38223TIP3 H179774 6.993 2.254 1.509 -0.4669 1.3200 -1.0833 38223TIP3 H279775 6.951 2.215 1.369 0.3138 -1.1893 -0.6649 38224TIP3 OH279776 7.501 6.431 10.844 0.6643 0.2808 -0.0568 38224TIP3 H179777 7.457 6.395 10.921 0.3552 0.3222 -0.2155 38224TIP3 H279778 7.546 6.356 10.804 -1.5594 -0.3609 -1.4926 38225TIP3 OH279779 0.248 4.527 12.108 -0.6589 -0.6924 -0.1609 38225TIP3 H179780 0.325 4.561 12.152 0.2944 -1.7334 -0.9702 38225TIP3 H279781 0.251 4.564 12.020 -0.6758 -1.2983 -0.4249 38226TIP3 OH279782 3.052 0.237 12.587 -0.1569 -0.0414 0.0061 38226TIP3 H179783 3.070 0.330 12.575 -0.3454 -0.0403 -0.2776 38226TIP3 H279784 2.964 0.224 12.551 0.2145 -0.4938 -0.7670 38227TIP3 OH279785 1.582 9.645 2.061 0.3483 0.2023 0.3580 38227TIP3 H179786 1.580 9.603 2.147 0.9630 -1.6866 -0.4772 38227TIP3 H279787 1.581 9.571 1.999 0.3861 1.4918 -1.2443 38228TIP3 OH279788 0.977 0.992 1.803 -0.4170 -0.5100 0.1785 38228TIP3 H179789 0.972 1.042 1.884 0.4751 -1.5927 0.9331 38228TIP3 H279790 1.071 0.972 1.793 -0.7003 -1.7005 -0.2831 38229TIP3 OH279791 7.386 0.054 12.320 -0.6071 0.4664 0.0989 38229TIP3 H179792 7.332 0.122 12.362 1.0183 0.9060 1.6000 38229TIP3 H279793 7.369 0.064 12.226 -2.6141 1.0033 0.4751 38230TIP3 OH279794 5.385 4.976 13.320 -0.3525 0.4170 0.0735 38230TIP3 H179795 5.416 4.983 13.410 -0.0831 0.1870 0.0009 38230TIP3 H279796 5.319 4.907 13.323 0.1541 -0.0879 -0.0273 38231TIP3 OH279797 9.539 10.779 1.060 0.1106 -0.7392 0.1032 38231TIP3 H179798 9.462 10.801 1.007 0.3874 1.1094 0.3877 38231TIP3 H279799 9.503 10.742 1.141 -0.5853 1.0915 0.6852 38232TIP3 OH279800 5.553 0.644 10.902 0.9761 0.4885 0.1460 38232TIP3 H179801 5.554 0.651 10.998 0.1422 -2.2049 0.4557 38232TIP3 H279802 5.641 0.613 10.879 1.0447 0.7275 0.0844 38233TIP3 OH279803 11.224 9.908 13.295 -0.1987 -0.4781 0.3032 38233TIP3 H179804 11.264 9.995 13.296 2.3266 -1.5672 1.6199 38233TIP3 H279805 11.207 9.888 13.387 1.0481 -2.0938 0.2336 38234TIP3 OH279806 4.557 1.113 5.019 0.2397 -0.0986 0.7481 38234TIP3 H179807 4.606 1.195 5.016 -0.4141 0.2961 -2.1330 38234TIP3 H279808 4.480 1.129 4.965 0.1785 -2.6715 -0.0635 38235TIP3 OH279809 3.596 6.554 13.327 -0.3579 -0.3489 0.3187 38235TIP3 H179810 3.636 6.472 13.355 -1.0225 -0.6021 0.5659 38235TIP3 H279811 3.617 6.561 13.234 -0.6912 -1.0454 0.1847 38236TIP3 OH279812 0.385 1.742 0.774 -0.3719 0.3517 -0.2790 38236TIP3 H179813 0.382 1.647 0.781 1.8280 0.3041 0.8344 38236TIP3 H279814 0.347 1.761 0.689 -1.4138 -1.4611 -0.2638 38237TIP3 OH279815 4.716 1.117 1.322 0.3855 0.0130 0.4358 38237TIP3 H179816 4.756 1.171 1.254 -0.2361 -0.6131 -0.4556 38237TIP3 H279817 4.769 1.133 1.400 3.1986 -1.7453 -0.9477 38238TIP3 OH279818 10.064 2.468 4.518 -0.2395 0.2741 -0.1962 38238TIP3 H179819 10.028 2.435 4.436 0.5794 -0.1333 -0.3992 38238TIP3 H279820 10.033 2.406 4.584 -0.4010 0.2628 -0.2820 38239TIP3 OH279821 1.418 8.961 1.154 0.0570 0.0063 0.3808 38239TIP3 H179822 1.402 9.055 1.156 3.4425 0.7083 0.6571 38239TIP3 H279823 1.426 8.936 1.246 3.8579 0.5707 0.3677 38240TIP3 OH279824 10.892 3.271 13.575 0.7360 0.3983 -0.1246 38240TIP3 H179825 10.876 3.346 13.633 0.4318 0.2349 0.0060 38240TIP3 H279826 10.973 3.232 13.609 0.6441 0.3960 0.0994 38241TIP3 OH279827 7.746 6.766 12.733 -0.2408 0.5483 -0.1279 38241TIP3 H179828 7.775 6.751 12.643 -1.3620 1.1034 -0.5967 38241TIP3 H279829 7.820 6.808 12.776 1.8555 -3.1684 0.3521 38242TIP3 OH279830 3.851 0.809 12.816 -1.2164 0.3625 -0.4772 38242TIP3 H179831 3.885 0.873 12.753 3.2367 -1.9309 -0.8171 38242TIP3 H279832 3.836 0.730 12.764 -2.4702 -0.1299 0.5866 38243TIP3 OH279833 11.433 2.460 12.631 -0.2232 0.1728 0.3872 38243TIP3 H179834 11.375 2.494 12.563 2.0537 1.0937 -1.2208 38243TIP3 H279835 11.439 2.531 12.695 -0.8246 0.0717 0.5658 38244TIP3 OH279836 9.260 2.100 8.936 0.4996 -0.0626 -0.0402 38244TIP3 H179837 9.210 2.050 8.871 0.4638 0.7195 -0.6298 38244TIP3 H279838 9.194 2.154 8.980 0.9395 2.0473 -1.7988 38245TIP3 OH279839 9.178 5.960 2.367 -0.3393 -0.3772 0.0780 38245TIP3 H179840 9.138 6.017 2.301 -0.6429 -0.5957 0.0729 38245TIP3 H279841 9.249 6.013 2.404 -2.5436 1.2585 2.3140 38246TIP3 OH279842 1.351 6.960 2.413 -0.1052 0.3187 0.2239 38246TIP3 H179843 1.359 6.873 2.376 0.5894 0.6122 -0.3393 38246TIP3 H279844 1.281 6.952 2.479 -1.4626 -0.1687 -1.2245 38247TIP3 OH279845 4.219 1.217 14.156 0.5334 -0.1502 0.3283 38247TIP3 H179846 4.191 1.307 14.136 1.1855 0.0418 0.2783 38247TIP3 H279847 4.137 1.167 14.157 0.3746 -0.0040 -1.8898 38248TIP3 OH279848 9.150 2.746 9.357 0.2182 -0.1750 0.6811 38248TIP3 H179849 9.220 2.749 9.422 -0.0759 1.1334 0.9720 38248TIP3 H279850 9.192 2.717 9.277 0.5155 -2.2198 1.5185 38249TIP3 OH279851 6.523 4.954 0.907 -0.2906 -0.0122 0.1689 38249TIP3 H179852 6.599 4.915 0.949 -0.5862 -0.0440 0.6762 38249TIP3 H279853 6.521 5.044 0.939 -0.3679 0.0371 0.0258 38250TIP3 OH279854 11.126 2.712 5.441 0.2841 0.2975 0.0248 38250TIP3 H179855 11.099 2.701 5.533 1.0099 -2.4365 -0.0001 38250TIP3 H279856 11.215 2.747 5.447 0.7402 -0.8633 0.4493 38251TIP3 OH279857 9.051 1.882 9.915 -0.1896 0.3215 -0.2392 38251TIP3 H179858 9.134 1.925 9.894 1.0920 -2.0104 -0.2380 38251TIP3 H279859 9.056 1.864 10.009 -1.2544 1.1937 0.0144 38252TIP3 OH279860 4.305 0.524 1.577 0.3378 0.2894 0.2887 38252TIP3 H179861 4.398 0.537 1.559 0.6550 -1.6721 0.2776 38252TIP3 H279862 4.261 0.545 1.495 0.9675 -0.4886 -0.2653 38253TIP3 OH279863 3.605 7.087 1.952 0.3632 0.0630 0.0175 38253TIP3 H179864 3.657 7.017 1.992 -0.8730 -0.7790 0.1899 38253TIP3 H279865 3.649 7.167 1.980 0.5788 -0.5578 1.6060 38254TIP3 OH279866 7.033 8.245 9.155 0.0783 0.0945 0.1239 38254TIP3 H179867 7.113 8.265 9.108 0.3647 0.1548 0.6318 38254TIP3 H279868 6.994 8.172 9.108 0.1881 0.3772 -0.4055 38255TIP3 OH279869 5.645 7.795 11.430 0.1772 -0.8829 -0.1134 38255TIP3 H179870 5.655 7.724 11.493 1.5555 -0.0017 0.7233 38255TIP3 H279871 5.715 7.781 11.366 -1.6677 -2.2055 -1.9724 38256TIP3 OH279872 6.979 0.641 11.331 0.7195 -0.0934 -0.2470 38256TIP3 H179873 6.891 0.647 11.366 -0.5434 -1.7382 -2.8175 38256TIP3 H279874 6.977 0.697 11.252 2.1874 0.3430 -0.0073 38257TIP3 OH279875 8.559 2.631 0.952 -0.0381 0.7757 0.0381 38257TIP3 H179876 8.585 2.716 0.918 2.2852 -0.1506 -0.6939 38257TIP3 H279877 8.507 2.592 0.882 1.6141 0.3538 -0.9982 38258TIP3 OH279878 5.141 1.931 13.228 0.4625 0.2823 -0.1498 38258TIP3 H179879 5.190 1.887 13.158 0.2685 1.4281 -1.0363 38258TIP3 H279880 5.067 1.971 13.183 0.3504 1.0567 0.7161 38259TIP3 OH279881 2.556 4.900 13.341 -0.0748 0.0967 -0.1231 38259TIP3 H179882 2.618 4.944 13.283 0.9767 -1.2610 -0.0847 38259TIP3 H279883 2.514 4.834 13.286 0.5247 -0.8213 0.4802 38260TIP3 OH279884 10.469 6.982 3.039 0.1407 -0.5251 0.0226 38260TIP3 H179885 10.434 6.999 2.951 1.0908 -0.3904 -0.3475 38260TIP3 H279886 10.472 6.887 3.045 1.5996 -0.5627 -0.7553 38261TIP3 OH279887 4.107 11.026 9.684 0.3209 -0.2449 -0.7343 38261TIP3 H179888 4.033 11.020 9.623 0.1338 2.2355 -0.8743 38261TIP3 H279889 4.094 11.110 9.728 1.1457 -1.3979 1.8536 38262TIP3 OH279890 4.940 1.667 8.942 0.3936 -0.1611 -0.5551 38262TIP3 H179891 4.857 1.623 8.962 -0.1066 0.7679 -0.5166 38262TIP3 H279892 4.962 1.637 8.853 -0.4522 0.2612 -0.9249 38263TIP3 OH279893 3.464 9.003 2.291 -0.3596 0.1022 -0.1321 38263TIP3 H179894 3.404 9.077 2.279 0.3451 0.4808 -1.5452 38263TIP3 H279895 3.481 8.972 2.202 -0.5225 -1.6876 0.4245 38264TIP3 OH279896 6.485 10.109 10.591 -0.0334 0.0823 0.0270 38264TIP3 H179897 6.531 10.107 10.507 0.9037 0.6323 0.4998 38264TIP3 H279898 6.403 10.155 10.572 -0.0470 -0.2210 -0.6832 38265TIP3 OH279899 11.957 9.450 10.116 0.4268 1.0668 0.5981 38265TIP3 H179900 11.890 9.444 10.048 1.6816 0.1392 -0.6499 38265TIP3 H279901 12.012 9.523 10.088 0.2024 1.5264 1.3519 38266TIP3 OH279902 11.942 2.201 1.506 0.1809 -0.3886 0.1441 38266TIP3 H179903 11.942 2.239 1.594 -0.3851 1.0007 -0.4140 38266TIP3 H279904 11.999 2.259 1.455 -0.2271 -0.6360 -0.6088 38267TIP3 OH279905 2.799 11.779 4.367 0.5553 0.3123 0.0707 38267TIP3 H179906 2.779 11.698 4.320 -0.5541 0.5223 0.1662 38267TIP3 H279907 2.760 11.848 4.313 1.4201 0.7903 0.0328 38268TIP3 OH279908 3.774 11.586 12.909 -0.2570 0.3628 -0.2142 38268TIP3 H179909 3.717 11.556 12.838 -0.1577 -0.0205 -0.1382 38268TIP3 H279910 3.815 11.505 12.941 2.8360 0.8933 -2.4089 38269TIP3 OH279911 1.293 8.953 0.362 -0.3866 -0.1041 -0.3947 38269TIP3 H179912 1.348 8.875 0.353 2.4924 1.8757 -1.0278 38269TIP3 H279913 1.241 8.955 0.282 2.2491 0.5362 -2.1981 38270TIP3 OH279914 10.658 0.053 5.059 0.1342 -0.4349 0.1359 38270TIP3 H179915 10.666 12.239 5.119 -2.7934 0.2036 1.4856 38270TIP3 H279916 10.565 0.057 5.039 0.1486 2.9715 0.2946 38271TIP3 OH279917 3.759 8.622 14.199 -0.5723 0.1459 0.3036 38271TIP3 H179918 3.777 8.642 0.058 -1.3429 1.6385 0.1592 38271TIP3 H279919 3.664 8.630 14.191 -0.5906 -0.7340 -0.4595 38272TIP3 OH279920 10.104 2.304 3.547 -0.6004 0.3452 -0.2324 38272TIP3 H179921 10.169 2.353 3.598 0.1622 -0.0489 -0.8038 38272TIP3 H279922 10.019 2.333 3.582 -0.1285 1.0426 0.3673 38273TIP3 OH279923 6.213 4.824 1.105 0.4839 -0.2059 0.8361 38273TIP3 H179924 6.204 4.746 1.160 -0.1569 0.1923 1.3044 38273TIP3 H279925 6.127 4.834 1.064 0.7704 -0.1393 0.2417 38274TIP3 OH279926 1.151 11.456 4.283 -0.4587 0.3344 -0.3158 38274TIP3 H179927 1.158 11.433 4.376 0.2128 0.1646 -0.3995 38274TIP3 H279928 1.193 11.542 4.277 -2.0847 1.1626 -0.1717 38275TIP3 OH279929 11.853 4.146 9.670 -0.0671 0.2238 0.4594 38275TIP3 H179930 11.864 4.194 9.588 0.6050 -0.8336 -0.1031 38275TIP3 H279931 11.900 4.198 9.735 -0.4269 0.9661 0.1289 38276TIP3 OH279932 6.687 2.641 13.808 -0.0638 0.2889 0.1423 38276TIP3 H179933 6.684 2.608 13.898 -0.0860 1.3554 0.5505 38276TIP3 H279934 6.625 2.714 13.808 -1.0267 -0.4905 -1.0837 38277TIP3 OH279935 8.503 2.050 2.942 -0.2139 -0.2018 -0.1455 38277TIP3 H179936 8.594 2.026 2.923 -0.1450 -0.4312 0.4677 38277TIP3 H279937 8.510 2.127 2.998 -0.4136 0.1462 -0.5867 38278TIP3 OH279938 10.786 11.092 2.935 -0.3447 0.0453 0.0369 38278TIP3 H179939 10.722 11.142 2.883 0.7589 0.1765 -1.2543 38278TIP3 H279940 10.865 11.145 2.932 0.2834 -0.8651 0.2856 38279TIP3 OH279941 8.931 8.898 9.882 -0.6666 -0.3992 0.0888 38279TIP3 H179942 8.980 8.969 9.922 -1.8968 1.4279 -1.5111 38279TIP3 H279943 8.962 8.895 9.792 -1.6744 -0.9359 -0.2482 38280TIP3 OH279944 4.522 6.093 1.120 -0.3876 0.3152 0.0555 38280TIP3 H179945 4.427 6.086 1.120 -0.5191 1.0855 2.3394 38280TIP3 H279946 4.539 6.184 1.096 -0.0344 -0.3923 -2.7437 38281TIP3 OH279947 1.127 4.910 10.192 0.6646 -0.3073 -0.4319 38281TIP3 H179948 1.127 4.941 10.282 1.4950 -0.2475 -0.4490 38281TIP3 H279949 1.109 4.816 10.199 -0.8285 -0.0361 -0.3172 38282TIP3 OH279950 7.781 5.763 12.092 -0.1705 -0.3396 -0.0196 38282TIP3 H179951 7.852 5.705 12.063 0.6126 1.1373 -1.2418 38282TIP3 H279952 7.816 5.806 12.170 0.3974 0.5354 -0.7363 38283TIP3 OH279953 7.860 10.321 3.743 1.0714 0.1728 0.4908 38283TIP3 H179954 7.871 10.233 3.778 2.4434 1.2125 2.9584 38283TIP3 H279955 7.765 10.334 3.741 0.8775 -0.7070 2.0304 38284TIP3 OH279956 4.540 7.307 10.698 -0.1232 -0.4795 -0.3775 38284TIP3 H179957 4.502 7.223 10.674 0.2916 -0.6119 -0.5914 38284TIP3 H279958 4.527 7.362 10.621 -1.5292 0.0604 0.2164 38285TIP3 OH279959 7.713 2.995 1.106 -0.5132 0.1349 0.3702 38285TIP3 H179960 7.779 3.027 1.043 -0.3846 -0.1521 0.3571 38285TIP3 H279961 7.746 2.910 1.134 0.3895 1.0551 2.2492 38286TIP3 OH279962 6.047 12.007 3.190 -0.4630 -0.1397 -0.0375 38286TIP3 H179963 6.023 12.006 3.283 -0.4647 -0.8285 -0.0339 38286TIP3 H279964 6.036 11.916 3.163 0.7999 -0.1980 -0.3920 38287TIP3 OH279965 8.856 7.945 12.065 -0.2803 0.1171 0.2752 38287TIP3 H179966 8.767 7.925 12.034 -0.4289 1.3286 -0.1565 38287TIP3 H279967 8.906 7.865 12.048 -1.2235 -0.4932 0.2762 38288TIP3 OH279968 6.607 0.167 11.648 0.0217 -0.1040 -0.2455 38288TIP3 H179969 6.587 0.248 11.601 -0.2279 -0.9313 -1.6146 38288TIP3 H279970 6.568 0.179 11.735 0.2398 1.3474 -0.3329 38289TIP3 OH279971 5.962 4.011 1.108 0.2615 -0.1584 0.2247 38289TIP3 H179972 5.947 3.933 1.161 -2.1553 -0.6887 -1.0855 38289TIP3 H279973 5.878 4.026 1.064 0.8137 2.9113 0.0594 38290TIP3 OH279974 5.318 10.185 4.828 0.0195 0.9715 0.2445 38290TIP3 H179975 5.275 10.248 4.886 -0.1399 1.2375 -0.1514 38290TIP3 H279976 5.399 10.229 4.801 -0.5354 1.4141 -0.7713 38291TIP3 OH279977 2.103 10.569 10.135 -0.0113 -0.1678 -0.2143 38291TIP3 H179978 2.196 10.560 10.113 0.5126 0.7520 1.4703 38291TIP3 H279979 2.072 10.643 10.082 1.1994 1.9529 1.8787 38292TIP3 OH279980 9.305 11.464 12.630 -0.0597 0.0220 0.3419 38292TIP3 H179981 9.319 11.406 12.556 0.4334 0.1348 0.3415 38292TIP3 H279982 9.325 11.552 12.597 -0.9170 0.2106 0.3093 38293TIP3 OH279983 11.642 5.091 4.763 0.2487 -0.7180 0.4376 38293TIP3 H179984 11.577 5.040 4.812 0.8072 -1.9192 -0.0325 38293TIP3 H279985 11.673 5.156 4.826 -1.3470 -0.1481 0.6928 38294TIP3 OH279986 8.736 0.579 10.227 -0.1961 -0.3139 -0.2186 38294TIP3 H179987 8.730 0.565 10.321 1.8933 1.2707 0.2172 38294TIP3 H279988 8.813 0.530 10.200 0.4032 0.8643 -0.7152 38295TIP3 OH279989 4.104 1.865 11.882 -1.0190 0.0397 0.5194 38295TIP3 H179990 4.174 1.914 11.839 -1.2335 1.6311 1.8768 38295TIP3 H279991 4.149 1.815 11.950 -1.1009 0.5012 0.9189 38296TIP3 OH279992 11.335 10.279 4.442 -0.0450 0.0122 0.3507 38296TIP3 H179993 11.401 10.221 4.479 0.0429 0.2953 0.6429 38296TIP3 H279994 11.357 10.283 4.349 1.8199 1.9592 0.7855 38297TIP3 OH279995 1.565 10.420 10.906 -0.2462 -0.5463 -0.0269 38297TIP3 H179996 1.654 10.385 10.897 0.3444 0.9099 -0.2976 38297TIP3 H279997 1.576 10.494 10.966 -1.6411 -1.5162 1.4897 38298TIP3 OH279998 10.306 10.225 11.068 0.0756 0.4190 -0.4429 38298TIP3 H179999 10.391 10.222 11.024 0.1465 -1.2264 -0.2890 38298TIP3 H280000 10.243 10.240 10.999 0.5080 2.0555 -0.5069 38299TIP3 OH280001 2.342 4.563 9.364 0.0119 -0.0119 -1.0747 38299TIP3 H180002 2.259 4.521 9.385 -0.7763 1.3652 -1.2766 38299TIP3 H280003 2.372 4.518 9.285 0.2896 -1.5946 -0.1059 38300TIP3 OH280004 6.299 9.985 2.135 0.0348 -0.6899 -0.6878 38300TIP3 H180005 6.233 9.968 2.201 -0.9250 -0.0108 -1.4459 38300TIP3 H280006 6.346 10.062 2.166 -2.1624 1.3006 -2.0048 38301TIP3 OH280007 0.614 1.550 3.360 -0.4811 0.3863 0.5038 38301TIP3 H180008 0.572 1.621 3.407 1.2967 2.6510 -1.0858 38301TIP3 H280009 0.670 1.508 3.425 -0.0938 1.7200 1.0666 38302TIP3 OH280010 0.020 11.267 11.739 -0.3539 -0.9967 -0.6284 38302TIP3 H180011 12.242 11.298 11.658 1.5013 0.4237 -1.0339 38302TIP3 H280012 12.257 11.332 11.804 -3.3602 -3.0143 0.5188 38303TIP3 OH280013 1.728 0.911 14.119 0.4039 0.6449 0.1219 38303TIP3 H180014 1.644 0.958 14.119 0.5338 0.9175 -1.4008 38303TIP3 H280015 1.744 0.891 14.027 1.2144 -0.8661 0.5676 38304TIP3 OH280016 8.084 0.361 11.058 -0.0610 -0.3447 0.0382 38304TIP3 H180017 8.173 0.372 11.024 -0.6545 0.8187 -1.2030 38304TIP3 H280018 8.090 0.285 11.116 1.4504 -1.1295 -1.0792 38305TIP3 OH280019 8.296 1.855 0.315 -0.0763 0.2439 0.2958 38305TIP3 H180020 8.354 1.841 0.390 -0.8319 -0.0815 0.8308 38305TIP3 H280021 8.345 1.914 0.258 -0.1322 1.8205 1.7957 38306TIP3 OH280022 3.434 0.247 13.142 -0.2605 -0.2701 0.1692 38306TIP3 H180023 3.420 0.167 13.091 1.5760 -0.4114 -0.1587 38306TIP3 H280024 3.437 0.217 13.233 -1.1856 -0.3329 0.1902 38307TIP3 OH280025 4.842 5.461 11.074 0.2096 0.4218 -0.5229 38307TIP3 H180026 4.870 5.528 11.136 0.5459 1.1410 -1.4361 38307TIP3 H280027 4.814 5.509 10.997 0.0955 -0.4727 -1.0538 38308TIP3 OH280028 5.591 9.662 2.766 -0.0158 0.4239 0.3173 38308TIP3 H180029 5.585 9.569 2.744 2.6757 0.1072 0.5893 38308TIP3 H280030 5.598 9.706 2.682 -2.6815 0.6006 0.1086 38309TIP3 OH280031 10.628 3.361 4.434 0.0846 0.5978 -0.0866 38309TIP3 H180032 10.665 3.447 4.453 -0.9278 0.7260 1.4336 38309TIP3 H280033 10.621 3.319 4.519 0.3480 -0.9229 -0.7904 38310TIP3 OH280034 8.179 1.159 10.096 0.2627 -0.1924 -0.6375 38310TIP3 H180035 8.123 1.174 10.020 -0.5318 1.1913 0.1645 38310TIP3 H280036 8.141 1.083 10.140 0.5531 -0.8180 -1.4416 38311TIP3 OH280037 8.170 4.623 10.646 -0.0350 -0.4075 -0.0112 38311TIP3 H180038 8.228 4.560 10.604 1.1718 -0.2894 1.4135 38311TIP3 H280039 8.174 4.602 10.739 -1.3808 0.3468 0.2353 38312TIP3 OH280040 8.012 9.226 10.846 0.1619 -0.6018 0.1847 38312TIP3 H180041 8.030 9.229 10.752 -0.1994 -0.2489 0.1267 38312TIP3 H280042 8.098 9.214 10.887 0.2842 -1.0727 -0.2043 38313TIP3 OH280043 6.493 1.290 2.463 0.1914 0.0945 0.0709 38313TIP3 H180044 6.548 1.212 2.477 -0.1207 -0.2637 -0.6858 38313TIP3 H280045 6.556 1.362 2.457 0.4939 -0.1172 0.6074 38314TIP3 OH280046 10.367 1.788 5.370 0.0782 -0.2537 -0.1812 38314TIP3 H180047 10.272 1.792 5.358 -0.0110 -0.2823 0.4750 38314TIP3 H280048 10.382 1.818 5.459 0.9351 2.3441 -1.0923 38315TIP3 OH280049 9.210 7.423 3.596 -0.6891 -0.1813 -0.0726 38315TIP3 H180050 9.187 7.418 3.503 1.2379 -0.8733 -0.5509 38315TIP3 H280051 9.305 7.427 3.597 -0.4911 -2.8007 1.9334 38316TIP3 OH280052 2.833 11.938 10.239 0.0523 0.0424 0.0620 38316TIP3 H180053 2.917 11.983 10.251 0.3551 -0.1973 -1.0492 38316TIP3 H280054 2.794 11.982 10.163 0.2832 -1.4393 -0.9586 38317TIP3 OH280055 3.720 8.640 0.612 -0.8048 -0.2561 0.0416 38317TIP3 H180056 3.681 8.648 0.699 0.3161 -0.0856 0.5453 38317TIP3 H280057 3.648 8.610 0.557 -1.7988 0.6063 0.8078 38318TIP3 OH280058 0.957 6.999 10.818 -0.0392 -0.5445 -0.1258 38318TIP3 H180059 0.964 6.913 10.777 0.9954 0.0129 -1.1859 38318TIP3 H280060 0.876 7.036 10.781 -0.4136 -0.9973 0.2293 38319TIP3 OH280061 2.005 3.975 12.363 0.2439 -0.1108 -0.2335 38319TIP3 H180062 1.937 4.026 12.408 0.2735 -0.2806 0.0038 38319TIP3 H280063 2.083 4.029 12.369 0.2098 -0.0623 -0.2183 38320TIP3 OH280064 5.172 5.677 11.719 -0.5998 0.5990 -0.2598 38320TIP3 H180065 5.116 5.609 11.757 -1.6262 2.0473 0.9612 38320TIP3 H280066 5.247 5.630 11.684 -0.0081 -0.9950 2.7841 38321TIP3 OH280067 6.819 9.043 4.481 -0.0975 -0.2789 -0.3045 38321TIP3 H180068 6.801 9.035 4.574 0.7055 -2.2857 -0.2684 38321TIP3 H280069 6.906 9.081 4.476 -0.5618 0.8244 -0.2865 38322TIP3 OH280070 7.666 9.765 0.881 0.2809 0.2113 0.0239 38322TIP3 H180071 7.736 9.818 0.844 2.4624 -2.0671 0.6639 38322TIP3 H280072 7.663 9.789 0.973 -0.2157 0.7229 -0.1187 38323TIP3 OH280073 9.168 1.454 5.467 -0.5802 0.0695 0.1203 38323TIP3 H180074 9.138 1.371 5.504 -1.7903 0.5509 0.2805 38323TIP3 H280075 9.261 1.458 5.489 -0.5789 -1.0902 0.3888 38324TIP3 OH280076 8.184 6.346 0.428 0.8278 -0.2036 -0.7430 38324TIP3 H180077 8.253 6.288 0.395 1.2552 -0.5673 0.6986 38324TIP3 H280078 8.225 6.393 0.501 -0.6436 -1.0799 0.7407 38325TIP3 OH280079 3.160 11.597 13.586 0.3326 -0.3043 0.3754 38325TIP3 H180080 3.251 11.597 13.614 0.7639 1.0081 -0.8589 38325TIP3 H280081 3.130 11.686 13.603 -0.8419 -0.8108 1.0691 38326TIP3 OH280082 7.311 7.839 11.519 0.4381 -0.9712 -0.1311 38326TIP3 H180083 7.256 7.856 11.443 -1.4590 0.9137 1.5153 38326TIP3 H280084 7.364 7.763 11.495 -0.9797 -1.2152 -2.8119 38327TIP3 OH280085 8.730 8.217 11.527 0.7995 -0.1862 -0.1125 38327TIP3 H180086 8.765 8.299 11.492 1.2368 0.1322 1.0340 38327TIP3 H280087 8.793 8.190 11.594 -0.2863 -0.4766 0.8284 38328TIP3 OH280088 7.367 2.912 3.207 -0.2726 0.1058 0.2566 38328TIP3 H180089 7.293 2.941 3.260 0.6049 1.4722 0.7661 38328TIP3 H280090 7.334 2.836 3.159 -1.7697 0.2435 1.0349 38329TIP3 OH280091 4.606 8.960 4.548 -0.1104 -0.1320 0.4194 38329TIP3 H180092 4.631 8.909 4.625 0.3518 0.6883 0.8206 38329TIP3 H280093 4.629 8.903 4.474 0.2217 -0.5824 0.8578 38330TIP3 OH280094 1.859 1.431 12.428 0.0973 -0.1644 0.1439 38330TIP3 H180095 1.916 1.366 12.386 -0.6494 -0.5891 -0.2309 38330TIP3 H280096 1.771 1.395 12.418 -0.2932 0.7673 0.1980 38331TIP3 OH280097 8.441 2.745 10.264 0.1150 0.1639 0.0162 38331TIP3 H180098 8.505 2.730 10.194 1.7438 -0.7084 1.6145 38331TIP3 H280099 8.372 2.681 10.249 -0.3301 0.9689 -1.6076 38332TIP3 OH280100 4.988 12.180 5.186 -0.2790 1.1132 0.0292 38332TIP3 H180101 4.900 12.171 5.222 -0.0504 0.1971 0.3932 38332TIP3 H280102 5.033 12.241 5.245 -0.7362 1.7950 -0.3112 38333TIP3 OH280103 2.142 1.362 8.971 1.2317 -0.1518 -0.3515 38333TIP3 H180104 2.114 1.382 9.060 2.1081 0.7772 -0.2581 38333TIP3 H280105 2.187 1.278 8.978 0.3495 -0.6152 -0.1282 38334TIP3 OH280106 4.613 11.553 4.178 0.1754 0.2885 0.5390 38334TIP3 H180107 4.696 11.517 4.207 0.2300 1.1697 1.5177 38334TIP3 H280108 4.636 11.638 4.140 0.1747 -0.9745 -2.5895 38335TIP3 OH280109 0.309 0.815 13.254 0.0040 -0.3676 0.2306 38335TIP3 H180110 0.293 0.909 13.245 0.2584 -0.1952 1.4655 38335TIP3 H280111 0.244 0.786 13.317 1.5851 -0.5120 1.8511 38336TIP3 OH280112 8.944 1.966 11.978 0.1713 0.4932 0.3411 38336TIP3 H180113 8.934 2.061 11.980 0.3777 0.5020 2.1698 38336TIP3 H280114 9.038 1.952 11.964 0.1343 0.5548 0.0284 38337TIP3 OH280115 10.004 9.451 11.058 0.8381 0.6988 0.7639 38337TIP3 H180116 9.933 9.407 11.104 -0.5556 -0.6607 -2.4511 38337TIP3 H280117 10.083 9.402 11.083 -0.4525 -2.8046 -1.4148 38338TIP3 OH280118 7.170 9.799 4.265 -0.0816 0.2488 -0.3009 38338TIP3 H180119 7.149 9.892 4.257 1.3156 0.5501 -0.6237 38338TIP3 H280120 7.086 9.755 4.252 -1.1274 1.5049 1.5711 38339TIP3 OH280121 4.906 8.925 12.934 -0.2145 -0.4913 0.0695 38339TIP3 H180122 4.967 8.865 12.890 0.3393 -0.1843 0.3990 38339TIP3 H280123 4.940 8.931 13.024 -0.1938 0.3981 0.0097 38340TIP3 OH280124 6.894 10.062 9.811 -0.2291 0.3245 0.2995 38340TIP3 H180125 6.918 10.028 9.898 -3.8736 -0.0291 1.3602 38340TIP3 H280126 6.887 9.984 9.756 2.3625 0.5744 -0.4745 38341TIP3 OH280127 10.865 1.138 3.557 -0.5446 0.4270 -0.1510 38341TIP3 H180128 10.791 1.116 3.500 -0.8114 -1.0974 0.7411 38341TIP3 H280129 10.927 1.066 3.545 -0.3255 0.4098 0.9957 38342TIP3 OH280130 3.413 5.665 13.538 -0.4672 0.8483 -0.1942 38342TIP3 H180131 3.383 5.661 13.629 1.4645 -0.3557 0.4332 38342TIP3 H280132 3.507 5.684 13.544 0.1843 -1.4816 -1.8299 38343TIP3 OH280133 3.134 11.603 5.038 -0.0468 -0.0741 -0.4063 38343TIP3 H180134 3.086 11.538 4.985 -0.7496 -0.8053 1.0740 38343TIP3 H280135 3.092 11.599 5.124 0.8161 1.3715 0.1038 38344TIP3 OH280136 7.142 8.543 12.969 0.0993 0.3072 -0.0860 38344TIP3 H180137 7.233 8.553 12.943 -0.0344 1.6661 -0.0650 38344TIP3 H280138 7.143 8.547 13.064 -0.0582 1.0575 -0.1121 38345TIP3 OH280139 3.232 7.904 3.181 0.2251 -0.5464 -0.4959 38345TIP3 H180140 3.213 7.936 3.093 -1.2184 0.7677 0.2339 38345TIP3 H280141 3.285 7.973 3.220 0.0590 -0.6758 -0.0339 38346TIP3 OH280142 3.051 9.193 12.246 0.3911 -0.6628 -0.3609 38346TIP3 H180143 2.960 9.165 12.238 0.2679 -0.8685 1.3367 38346TIP3 H280144 3.072 9.231 12.161 -1.6808 0.5820 -0.3773 38347TIP3 OH280145 8.770 4.688 2.385 -0.1436 -0.2650 -0.0609 38347TIP3 H180146 8.679 4.717 2.381 -0.1048 0.1159 1.2009 38347TIP3 H280147 8.803 4.725 2.467 0.5370 -2.1746 0.5730 38348TIP3 OH280148 11.913 1.949 11.520 0.1184 0.1490 -0.0799 38348TIP3 H180149 11.829 1.944 11.565 0.1201 -0.7775 -0.1604 38348TIP3 H280150 11.895 1.997 11.439 0.0793 1.6668 0.8086 38349TIP3 OH280151 2.381 11.506 1.935 -0.5431 0.0085 -0.0366 38349TIP3 H180152 2.462 11.492 1.886 -0.8883 0.4275 -0.7334 38349TIP3 H280153 2.411 11.542 2.019 0.1304 -1.8060 0.5615 38350TIP3 OH280154 10.881 1.468 5.440 -0.0703 -0.3213 0.2133 38350TIP3 H180155 10.850 1.447 5.528 -0.8196 0.6160 0.1931 38350TIP3 H280156 10.968 1.505 5.453 0.5965 -1.8646 0.3817 38351TIP3 OH280157 7.071 4.688 1.314 0.1431 -0.1824 -0.0959 38351TIP3 H180158 7.045 4.694 1.406 -0.5691 -2.4289 -0.0850 38351TIP3 H280159 7.055 4.775 1.278 0.2173 0.6680 1.8453 38352TIP3 OH280160 4.092 9.153 11.373 0.3549 -0.1417 0.1423 38352TIP3 H180161 4.007 9.136 11.414 -0.0459 1.0361 -0.1726 38352TIP3 H280162 4.101 9.248 11.373 2.0525 -0.2596 0.9047 38353TIP3 OH280163 5.652 10.056 10.778 -0.4582 -0.2179 0.8609 38353TIP3 H180164 5.711 9.988 10.811 0.2156 -0.8090 -1.3885 38353TIP3 H280165 5.565 10.017 10.781 -0.2956 -0.5603 1.1306 38354TIP3 OH280166 5.730 6.475 2.785 -0.2050 0.2578 0.1209 38354TIP3 H180167 5.770 6.545 2.838 -2.5231 0.6110 1.5663 38354TIP3 H280168 5.735 6.507 2.695 -0.0340 1.6708 0.6044 38355TIP3 OH280169 5.413 8.808 3.145 0.1909 0.3649 0.2834 38355TIP3 H180170 5.354 8.737 3.119 -0.1922 0.4413 0.9251 38355TIP3 H280171 5.474 8.768 3.207 0.2673 0.4916 0.2919 38356TIP3 OH280172 9.665 6.185 12.603 -0.3715 0.0675 -0.3655 38356TIP3 H180173 9.680 6.168 12.696 0.3438 -1.5276 -0.7307 38356TIP3 H280174 9.572 6.207 12.597 -0.7997 -1.3352 0.5496 38357TIP3 OH280175 0.497 4.520 4.445 0.2454 -0.0048 0.4488 38357TIP3 H180176 0.499 4.613 4.466 -0.6625 0.8101 -2.4943 38357TIP3 H280177 0.412 4.507 4.402 0.1171 -2.3454 1.2472 38358TIP3 OH280178 8.975 5.876 9.971 0.2587 0.2794 -0.0445 38358TIP3 H180179 8.981 5.782 9.954 -0.9412 -0.0408 1.1576 38358TIP3 H280180 8.901 5.886 10.031 1.8993 1.7090 1.9123 38359TIP3 OH280181 4.318 1.317 13.680 0.3166 0.6926 -0.1382 38359TIP3 H180182 4.392 1.345 13.625 0.7288 1.8636 0.9419 38359TIP3 H280183 4.360 1.278 13.757 -0.2245 0.2535 -0.0630 38360TIP3 OH280184 2.170 3.866 10.824 0.3613 -0.1743 0.4466 38360TIP3 H180185 2.089 3.917 10.813 1.0457 0.5757 -1.6862 38360TIP3 H280186 2.184 3.864 10.919 -1.0638 1.4456 0.7558 38361TIP3 OH280187 10.521 2.964 4.842 0.0097 -0.0519 0.3023 38361TIP3 H180188 10.516 2.953 4.747 0.0785 1.4810 0.1080 38361TIP3 H280189 10.482 2.884 4.877 0.8652 -1.0734 -0.9937 38362TIP3 OH280190 9.648 9.790 0.293 -0.0171 -0.0933 0.6230 38362TIP3 H180191 9.722 9.755 0.342 1.6396 -1.0482 -2.3303 38362TIP3 H280192 9.583 9.719 0.294 -0.0818 -0.0401 1.4665 38363TIP3 OH280193 0.232 5.412 4.448 -0.3709 -0.3836 -0.0124 38363TIP3 H180194 0.189 5.425 4.363 -2.2109 2.5684 1.1865 38363TIP3 H280195 0.212 5.322 4.472 -1.0538 -0.8204 -2.0737 38364TIP3 OH280196 7.572 10.371 4.157 -0.0781 -0.5771 0.1994 38364TIP3 H180197 7.502 10.313 4.127 -0.5692 0.7829 -1.4058 38364TIP3 H280198 7.530 10.431 4.218 0.2019 -1.1364 0.9762 38365TIP3 OH280199 10.024 1.046 11.368 -0.1083 -0.0962 -0.3969 38365TIP3 H180200 10.063 1.088 11.291 -1.4066 0.8336 -0.5827 38365TIP3 H280201 9.931 1.066 11.361 -0.3420 -0.5617 1.0784 38366TIP3 OH280202 3.445 9.845 2.992 0.3848 -0.3824 -0.2523 38366TIP3 H180203 3.399 9.806 3.067 -0.9987 2.0843 0.3221 38366TIP3 H280204 3.512 9.901 3.032 -1.7059 2.6003 -0.5827 38367TIP3 OH280205 11.430 1.077 3.774 0.2504 -0.3091 -0.5240 38367TIP3 H180206 11.388 1.117 3.698 1.8075 1.6423 -0.4520 38367TIP3 H280207 11.367 1.087 3.845 -0.9889 -1.6321 -1.3772 38368TIP3 OH280208 11.914 6.214 4.901 0.0193 -0.3588 0.1944 38368TIP3 H180209 11.983 6.213 4.967 -1.0614 0.1278 1.3829 38368TIP3 H280210 11.943 6.151 4.835 1.6016 -0.1315 0.6306 38369TIP3 OH280211 11.863 9.696 1.625 -0.2308 -0.1631 -0.4066 38369TIP3 H180212 11.805 9.703 1.549 -0.5115 1.6892 -0.0623 38369TIP3 H280213 11.815 9.740 1.696 1.2567 0.7326 0.0832 38370TIP3 OH280214 5.899 11.045 3.015 -0.4531 -0.0224 -0.4166 38370TIP3 H180215 5.952 10.999 3.080 0.3570 0.8554 -0.4203 38370TIP3 H280216 5.831 10.983 2.990 -0.4428 -0.5744 0.8589 38371TIP3 OH280217 12.005 0.817 11.666 -0.7594 0.2883 0.2842 38371TIP3 H180218 12.057 0.772 11.733 0.2978 -1.1484 -1.3885 38371TIP3 H280219 11.930 0.852 11.713 0.0568 -0.4422 2.2518 38372TIP3 OH280220 8.775 4.896 0.619 0.8581 -0.1554 0.0030 38372TIP3 H180221 8.806 4.878 0.708 -1.9117 -1.3724 0.8020 38372TIP3 H280222 8.755 4.990 0.619 -0.1956 -0.3632 1.0649 38373TIP3 OH280223 0.656 11.879 1.851 -0.5252 -0.0689 -0.3745 38373TIP3 H180224 0.613 11.964 1.861 0.1021 0.1870 0.2720 38373TIP3 H280225 0.683 11.876 1.760 1.0357 1.2120 0.0063 38374TIP3 OH280226 11.877 10.369 9.807 -0.0204 0.2524 0.1338 38374TIP3 H180227 11.786 10.365 9.775 0.7392 2.8380 -2.7862 38374TIP3 H280228 11.869 10.388 9.900 -2.4701 0.4674 -0.0590 38375TIP3 OH280229 11.952 10.478 1.640 -0.3705 -0.4105 0.2741 38375TIP3 H180230 11.888 10.548 1.639 -0.7836 -0.7852 0.0591 38375TIP3 H280231 12.036 10.521 1.624 -0.6675 -0.0163 -0.2212 38376TIP3 OH280232 2.367 9.055 11.856 -0.3108 0.4183 0.0511 38376TIP3 H180233 2.439 9.002 11.823 -2.1095 -1.4569 -1.1018 38376TIP3 H280234 2.322 9.086 11.778 0.0261 2.8327 0.7199 38377TIP3 OH280235 4.524 0.811 8.939 -0.4295 0.0199 -0.5762 38377TIP3 H180236 4.614 0.791 8.965 -0.3591 0.2749 -0.6271 38377TIP3 H280237 4.522 0.906 8.928 -1.1455 0.2281 1.1057 38378TIP3 OH280238 2.436 5.835 14.220 -1.3034 0.2346 0.1290 38378TIP3 H180239 2.473 5.827 0.074 -1.2867 -1.2403 -0.0021 38378TIP3 H280240 2.512 5.850 14.163 -1.2974 1.0023 0.3293 38379TIP3 OH280241 6.039 8.616 3.298 -0.2713 -0.0155 1.1065 38379TIP3 H180242 6.030 8.573 3.383 -0.0900 -0.8617 0.7041 38379TIP3 H280243 5.949 8.626 3.267 -0.2570 -2.5916 -0.0025 38380TIP3 OH280244 4.667 9.929 11.142 0.1321 0.4674 -0.6085 38380TIP3 H180245 4.749 9.884 11.119 -0.6443 -1.4095 0.1038 38380TIP3 H280246 4.673 9.942 11.237 -0.5007 0.1124 -0.5199 38381TIP3 OH280247 7.369 6.692 10.561 0.4628 -0.0953 -0.6680 38381TIP3 H180248 7.279 6.680 10.593 0.4206 1.1144 -0.2734 38381TIP3 H280249 7.373 6.784 10.537 0.6002 -0.8380 -3.9124 38382TIP3 OH280250 10.172 11.522 9.839 0.0151 -0.0907 -0.5991 38382TIP3 H180251 10.148 11.605 9.797 0.3731 0.2128 -0.2220 38382TIP3 H280252 10.220 11.474 9.772 1.9835 1.0575 -0.0811 38383TIP3 OH280253 5.198 1.229 1.580 0.0520 0.4532 0.4471 38383TIP3 H180254 5.231 1.170 1.513 0.0864 0.5330 0.3931 38383TIP3 H280255 5.104 1.210 1.584 -0.1730 1.2440 -0.4537 38384TIP3 OH280256 11.770 5.256 4.395 0.3400 0.8156 -0.5686 38384TIP3 H180257 11.728 5.171 4.410 0.4577 0.2380 -3.0947 38384TIP3 H280258 11.751 5.306 4.474 -1.3099 -0.9295 0.2210 38385TIP3 OH280259 6.729 2.275 10.209 -0.3629 0.1327 -0.0152 38385TIP3 H180260 6.820 2.269 10.180 -0.4284 0.2746 -0.2574 38385TIP3 H280261 6.729 2.242 10.299 -0.0425 0.3010 0.0461 38386TIP3 OH280262 7.381 11.916 1.103 0.5565 0.7229 -0.1694 38386TIP3 H180263 7.423 11.963 1.176 -0.4517 0.3700 0.6541 38386TIP3 H280264 7.307 11.971 1.079 1.5858 1.4902 -1.8180 38387TIP3 OH280265 3.353 5.454 0.515 -0.1225 -0.4503 1.2955 38387TIP3 H180266 3.272 5.499 0.539 0.5133 1.5953 -0.2140 38387TIP3 H280267 3.333 5.361 0.529 -2.6533 0.0009 1.1650 38388TIP3 OH280268 2.900 7.465 9.575 -0.1814 0.0890 -0.9213 38388TIP3 H180269 2.904 7.421 9.491 0.4891 0.5802 -1.1567 38388TIP3 H280270 2.868 7.553 9.555 -0.3750 0.0889 -0.6170 38389TIP3 OH280271 9.269 0.450 11.551 0.5773 0.1647 0.1774 38389TIP3 H180272 9.275 0.546 11.554 3.1678 0.1401 -1.3129 38389TIP3 H280273 9.223 0.432 11.469 1.3371 0.1531 -0.2576 38390TIP3 OH280274 3.321 5.959 11.727 0.1527 -0.0805 -1.1598 38390TIP3 H180275 3.344 6.025 11.793 0.7529 0.2137 -1.6532 38390TIP3 H280276 3.405 5.920 11.703 -0.2093 -1.1456 -0.7563 38391TIP3 OH280277 1.998 3.866 12.086 -0.4486 0.0596 -0.4019 38391TIP3 H180278 1.954 3.889 12.168 0.2034 3.3080 -0.8161 38391TIP3 H280279 2.039 3.782 12.104 -0.3899 0.6074 2.6160 38392TIP3 OH280280 6.830 12.083 11.158 -0.4246 1.0756 -0.3745 38392TIP3 H180281 6.832 12.166 11.111 -3.0744 1.2131 -0.3852 38392TIP3 H280282 6.770 12.097 11.231 0.5071 -0.3146 0.7245 38393TIP3 OH280283 11.801 4.006 13.148 0.0356 -0.3039 -0.2368 38393TIP3 H180284 11.720 4.032 13.103 -0.3478 -0.4192 0.3768 38393TIP3 H280285 11.810 3.913 13.130 -0.8294 -0.6569 0.9779 38394TIP3 OH280286 7.727 6.870 0.966 -0.1385 0.6709 0.2291 38394TIP3 H180287 7.787 6.817 1.019 0.0215 1.6144 1.0074 38394TIP3 H280288 7.758 6.857 0.876 0.3879 0.0653 0.4871 38395TIP3 OH280289 1.157 5.057 2.477 -0.5982 0.1240 0.3926 38395TIP3 H180290 1.230 5.014 2.433 -2.0650 -0.7248 -1.3255 38395TIP3 H280291 1.175 5.151 2.468 -0.3422 -0.0530 -1.1826 38396TIP3 OH280292 1.882 4.476 10.378 -0.2299 0.0013 0.1453 38396TIP3 H180293 1.787 4.467 10.388 -0.2726 -1.1253 -1.0129 38396TIP3 H280294 1.896 4.484 10.284 0.9028 -1.2335 0.1770 38397TIP3 OH280295 5.909 1.560 10.408 0.4499 -0.0181 -0.2385 38397TIP3 H180296 5.989 1.558 10.355 1.6114 0.3529 1.4022 38397TIP3 H280297 5.863 1.479 10.387 0.4054 0.5164 -2.4250 38398TIP3 OH280298 1.909 1.599 2.713 0.5663 0.2947 0.2462 38398TIP3 H180299 1.916 1.504 2.728 2.3194 0.5845 1.6161 38398TIP3 H280300 1.988 1.621 2.664 0.1568 1.0782 -0.0822 38399TIP3 OH280301 9.229 0.531 13.747 0.3985 0.4077 -0.2969 38399TIP3 H180302 9.269 0.539 13.834 3.3288 0.7871 -1.5453 38399TIP3 H280303 9.185 0.615 13.733 0.6707 0.6889 0.4740 38400TIP3 OH280304 9.574 11.258 0.968 0.3113 -0.1827 -0.3856 38400TIP3 H180305 9.629 11.184 0.995 0.6788 0.1111 -0.3218 38400TIP3 H280306 9.512 11.220 0.906 -0.9111 -0.9971 1.2458 38401TIP3 OH280307 3.500 8.800 1.172 -0.0781 -0.6509 -0.5081 38401TIP3 H180308 3.469 8.847 1.095 1.9949 1.8890 0.0671 38401TIP3 H280309 3.509 8.709 1.143 -4.0495 -0.8630 -1.7314 38402TIP3 OH280310 4.606 2.124 9.664 0.1693 -0.3786 0.0737 38402TIP3 H180311 4.664 2.196 9.689 1.4357 -2.0855 2.4364 38402TIP3 H280312 4.653 2.045 9.690 -1.1576 -2.1283 -2.4218 38403TIP3 OH280313 6.081 10.770 10.633 0.4287 0.9125 -0.3154 38403TIP3 H180314 6.173 10.783 10.651 0.6764 0.0851 -0.8925 38403TIP3 H280315 6.048 10.722 10.709 0.3749 1.5832 0.0847 38404TIP3 OH280316 8.990 9.976 9.050 0.6146 -0.1139 -0.2928 38404TIP3 H180317 8.940 10.056 9.035 1.2683 0.5996 1.1860 38404TIP3 H280318 9.069 9.986 8.997 0.5667 0.0960 -0.3233 38405TIP3 OH280319 11.711 12.246 3.844 -0.0748 -0.8099 0.3198 38405TIP3 H180320 11.645 12.196 3.796 0.8711 -0.0736 -1.8375 38405TIP3 H280321 11.675 0.073 3.851 1.5103 0.2312 -2.9181 38406TIP3 OH280322 5.038 2.118 2.929 0.1236 0.3284 -0.4241 38406TIP3 H180323 4.956 2.165 2.949 -1.5430 -2.4127 -0.2199 38406TIP3 H280324 5.077 2.166 2.857 -1.1772 2.2659 0.0880 38407TIP3 OH280325 2.226 1.692 2.889 0.1441 -0.0790 -0.4992 38407TIP3 H180326 2.297 1.741 2.847 0.6274 1.5772 2.0478 38407TIP3 H280327 2.163 1.759 2.915 -1.0259 -1.2421 -0.2294 38408TIP3 OH280328 3.536 0.301 3.804 0.5025 -0.1758 -0.0999 38408TIP3 H180329 3.476 0.261 3.741 -0.6313 1.9167 -0.4543 38408TIP3 H280330 3.612 0.327 3.752 0.0978 0.4481 -0.3931 38409TIP3 OH280331 7.707 0.169 3.120 -0.0407 0.0054 0.3787 38409TIP3 H180332 7.787 0.187 3.169 -0.7593 3.0993 0.6023 38409TIP3 H280333 7.732 0.175 3.028 0.2776 -0.7290 0.4073 38410TIP3 OH280334 3.150 6.608 12.308 -0.0164 0.1994 0.2407 38410TIP3 H180335 3.061 6.588 12.334 0.1543 -0.4152 0.3757 38410TIP3 H280336 3.169 6.547 12.236 -0.0054 0.9265 -0.3780 38411TIP3 OH280337 2.428 12.229 13.417 -0.2372 -0.1561 -0.5742 38411TIP3 H180338 2.505 0.020 13.394 -1.1658 1.2586 -0.5905 38411TIP3 H280339 2.358 0.002 13.360 -0.9938 -1.1053 -0.2446 38412TIP3 OH280340 11.534 3.517 1.395 -0.4640 -0.9707 -0.1587 38412TIP3 H180341 11.455 3.550 1.352 -0.3342 -2.2635 -1.4460 38412TIP3 H280342 11.525 3.545 1.486 -0.9704 1.4436 -0.8690 38413TIP3 OH280343 9.659 2.482 10.175 0.0901 0.3770 -0.0501 38413TIP3 H180344 9.620 2.397 10.196 -1.4224 0.6910 -1.4498 38413TIP3 H280345 9.697 2.470 10.088 1.0535 0.7824 0.2942 38414TIP3 OH280346 5.601 6.134 10.863 0.2254 0.0285 -0.6335 38414TIP3 H180347 5.663 6.072 10.902 -0.1815 0.0801 0.1185 38414TIP3 H280348 5.557 6.084 10.794 -0.9402 -0.9330 0.7316 38415TIP3 OH280349 5.665 4.802 12.289 -0.4350 -0.1728 -0.4451 38415TIP3 H180350 5.678 4.791 12.383 1.5779 0.7114 -0.5557 38415TIP3 H280351 5.682 4.895 12.274 -0.2177 -0.4042 -1.7387 38416TIP3 OH280352 7.867 9.675 2.022 0.4357 0.4285 -0.2970 38416TIP3 H180353 7.856 9.644 1.932 -1.7242 1.0669 -0.3097 38416TIP3 H280354 7.838 9.601 2.076 -2.6135 1.4905 -0.2878 38417TIP3 OH280355 0.875 10.738 1.035 0.0105 0.2667 0.0171 38417TIP3 H180356 0.901 10.829 1.022 3.5107 -0.5076 0.4756 38417TIP3 H280357 0.847 10.708 0.948 1.4622 1.1056 -0.7880 38418TIP3 OH280358 3.723 4.384 10.645 -0.2496 -0.3371 0.4084 38418TIP3 H180359 3.634 4.418 10.641 0.0250 0.3117 -1.2652 38418TIP3 H280360 3.735 4.356 10.735 -1.2090 2.0853 1.3495 38419TIP3 OH280361 7.286 9.818 11.158 0.2682 0.0760 -0.5757 38419TIP3 H180362 7.194 9.842 11.147 0.0473 0.2459 1.3107 38419TIP3 H280363 7.332 9.902 11.158 0.1970 0.1205 0.2423 38420TIP3 OH280364 3.395 7.627 13.744 -0.2749 -0.2183 -0.0764 38420TIP3 H180365 3.453 7.552 13.741 0.0613 0.0596 -2.4658 38420TIP3 H280366 3.448 7.700 13.714 -1.6199 0.2010 -1.5639 38421TIP3 OH280367 0.385 2.447 13.333 0.4984 0.0773 -0.7649 38421TIP3 H180368 0.405 2.506 13.406 0.3874 -2.5898 1.6508 38421TIP3 H280369 0.289 2.449 13.326 0.3959 -0.6901 0.1857 38422TIP3 OH280370 5.272 1.354 11.400 -0.4651 0.4067 -0.3895 38422TIP3 H180371 5.236 1.421 11.458 0.1877 0.1110 0.3842 38422TIP3 H280372 5.236 1.374 11.314 -1.8485 0.5752 0.2010 38423TIP3 OH280373 4.573 7.893 1.871 -0.4964 -0.0324 -1.0906 38423TIP3 H180374 4.509 7.857 1.932 1.7111 0.5833 1.8450 38423TIP3 H280375 4.529 7.968 1.831 -2.1625 -0.6790 -0.5478 38424TIP3 OH280376 1.423 3.623 12.271 0.5037 -0.3207 0.1160 38424TIP3 H180377 1.443 3.534 12.243 1.5251 0.1885 -0.9274 38424TIP3 H280378 1.390 3.666 12.192 1.4448 0.6064 0.1950 38425TIP3 OH280379 8.699 3.489 9.992 0.1424 0.0143 0.3239 38425TIP3 H180380 8.660 3.567 9.952 0.6530 0.0960 -0.0185 38425TIP3 H280381 8.668 3.491 10.083 -1.4732 -0.4574 -0.1776 38426TIP3 OH280382 8.355 11.158 2.804 0.0503 -0.0086 -0.0921 38426TIP3 H180383 8.433 11.209 2.828 -0.2786 0.9122 -0.9026 38426TIP3 H280384 8.353 11.161 2.708 -2.0787 1.7360 -0.0799 38427TIP3 OH280385 2.707 1.042 0.676 0.0917 0.3400 0.2094 38427TIP3 H180386 2.796 1.023 0.646 -0.6932 -1.3749 -1.2450 38427TIP3 H280387 2.684 1.124 0.632 0.7686 0.5254 0.1960 38428TIP3 OH280388 0.448 6.194 2.226 -0.0111 0.0507 -0.1583 38428TIP3 H180389 0.427 6.157 2.140 0.3232 0.5340 -0.4573 38428TIP3 H280390 0.412 6.132 2.289 0.5534 -0.7862 -0.6459 38429TIP3 OH280391 9.640 7.484 2.511 0.3039 0.1184 0.2801 38429TIP3 H180392 9.726 7.513 2.540 0.2179 -0.1036 0.7551 38429TIP3 H280393 9.657 7.440 2.427 0.3949 1.8031 -0.6385 38430TIP3 OH280394 3.067 10.765 11.971 0.0146 0.2631 0.1453 38430TIP3 H180395 2.979 10.782 12.003 0.5225 -0.5144 2.0992 38430TIP3 H280396 3.111 10.850 11.975 0.0811 0.1814 1.6840 38431TIP3 OH280397 1.378 11.330 10.570 0.3362 0.3948 -0.4226 38431TIP3 H180398 1.436 11.306 10.498 0.6234 0.4443 -0.2128 38431TIP3 H280399 1.355 11.247 10.611 -1.0399 0.2338 -1.4800 38432TIP3 OH280400 10.453 2.289 9.049 0.5148 0.5146 0.7041 38432TIP3 H180401 10.403 2.362 9.086 -1.3958 -0.0985 -0.5140 38432TIP3 H280402 10.399 2.257 8.977 3.5978 1.0504 -2.0949 38433TIP3 OH280403 9.730 9.068 9.046 0.3588 -0.3828 0.8203 38433TIP3 H180404 9.775 8.999 8.997 -0.8170 -1.2061 0.8490 38433TIP3 H280405 9.703 9.131 8.979 0.7750 -0.3264 0.7020 38434TIP3 OH280406 3.881 5.429 12.405 0.3887 0.2876 0.2302 38434TIP3 H180407 3.948 5.405 12.469 1.6629 -1.9416 -1.7675 38434TIP3 H280408 3.902 5.519 12.380 2.1248 -0.0568 0.3098 38435TIP3 OH280409 5.501 0.330 2.460 0.1611 0.3806 -0.2652 38435TIP3 H180410 5.483 0.271 2.386 -2.7235 1.6357 -0.7110 38435TIP3 H280411 5.559 0.280 2.517 -0.2967 -1.9805 -1.7197 38436TIP3 OH280412 4.245 8.598 11.293 0.0582 -0.2609 0.4912 38436TIP3 H180413 4.243 8.503 11.297 -0.1159 -0.3086 -0.5367 38436TIP3 H280414 4.161 8.626 11.330 -0.0274 -0.5161 0.4856 38437TIP3 OH280415 11.106 7.211 1.217 -0.4875 -0.0261 0.3687 38437TIP3 H180416 11.017 7.241 1.234 -0.1909 0.5478 0.9847 38437TIP3 H280417 11.156 7.291 1.203 0.0453 -0.3038 0.6335 38438TIP3 OH280418 9.147 9.241 9.160 0.2703 -0.4229 -0.4733 38438TIP3 H180419 9.097 9.323 9.159 0.4333 -0.3127 -0.0146 38438TIP3 H280420 9.176 9.232 9.251 1.4275 -0.2656 -0.8060 38439TIP3 OH280421 5.704 3.233 3.467 0.2634 0.2391 0.4202 38439TIP3 H180422 5.658 3.176 3.405 2.5095 -0.8754 -0.3496 38439TIP3 H280423 5.794 3.200 3.467 0.9077 1.8013 2.4242 38440TIP3 OH280424 11.370 4.142 2.792 -0.7002 0.7513 0.0280 38440TIP3 H180425 11.294 4.122 2.738 -0.5157 0.3153 -0.0723 38440TIP3 H280426 11.333 4.180 2.872 -1.2265 -1.7331 1.0696 38441TIP3 OH280427 1.265 2.903 11.250 0.3131 -0.3055 -0.3753 38441TIP3 H180428 1.265 2.872 11.340 -3.9853 -0.8338 -0.3259 38441TIP3 H280429 1.228 2.991 11.254 -0.9064 -0.7201 -1.6508 38442TIP3 OH280430 5.968 6.551 11.075 0.2682 0.2358 0.1708 38442TIP3 H180431 5.958 6.470 11.025 2.1796 1.0062 -1.5846 38442TIP3 H280432 6.060 6.552 11.102 0.2096 1.6786 0.4019 38443TIP3 OH280433 0.859 9.092 9.080 -0.1937 0.1977 0.2411 38443TIP3 H180434 0.846 9.074 9.173 -0.7969 0.2538 0.1712 38443TIP3 H280435 0.824 9.180 9.068 -2.7090 -0.8094 -0.5611 38444TIP3 OH280436 12.182 1.726 12.895 -0.0596 0.6144 0.3765 38444TIP3 H180437 12.152 1.743 12.984 1.6367 3.1247 0.5532 38444TIP3 H280438 0.016 1.732 12.899 0.0811 0.4631 -1.5571 38445TIP3 OH280439 7.525 10.889 8.984 -0.6911 0.2581 -0.8402 38445TIP3 H180440 7.519 10.794 8.995 0.0914 0.3840 0.9136 38445TIP3 H280441 7.438 10.922 9.007 -1.5612 -0.1325 -3.2911 38446TIP3 OH280442 11.965 3.026 14.216 0.1814 -0.2673 0.3956 38446TIP3 H180443 11.972 2.988 0.070 -0.0859 0.1918 0.6208 38446TIP3 H280444 12.047 3.075 14.205 -0.3379 0.7372 0.9094 38447TIP3 OH280445 10.419 6.644 3.141 0.2763 0.1267 -0.5228 38447TIP3 H180446 10.385 6.704 3.208 1.2874 1.8300 -1.4604 38447TIP3 H280447 10.455 6.570 3.191 -2.3558 -0.4988 0.6017 38448TIP3 OH280448 5.954 8.506 9.295 0.3389 0.5170 0.4418 38448TIP3 H180449 5.951 8.497 9.200 -1.1996 -0.0804 0.5106 38448TIP3 H280450 5.887 8.571 9.316 0.0543 0.0255 1.1480 38449TIP3 OH280451 11.183 8.196 0.524 1.1825 0.5346 -0.4138 38449TIP3 H180452 11.109 8.172 0.581 0.5909 -1.7539 -1.9552 38449TIP3 H280453 11.141 8.235 0.446 1.6037 -0.2349 -1.0439 38450TIP3 OH280454 8.839 6.252 14.205 -0.0606 0.0110 0.8135 38450TIP3 H180455 8.800 6.172 0.007 0.4966 -1.1800 -1.1266 38450TIP3 H280456 8.830 6.244 14.111 -0.2811 2.4329 0.5704 38451TIP3 OH280457 0.368 7.132 9.960 0.0039 -0.3557 0.1141 38451TIP3 H180458 0.287 7.092 9.931 -0.2203 0.4415 -0.3980 38451TIP3 H280459 0.355 7.226 9.947 0.5238 -0.0988 1.2238 38452TIP3 OH280460 11.191 3.482 4.617 -0.1658 0.2179 0.0557 38452TIP3 H180461 11.249 3.553 4.647 0.7885 -1.4798 2.5514 38452TIP3 H280462 11.111 3.494 4.669 0.9821 -1.9413 2.5555 38453TIP3 OH280463 8.918 5.465 1.549 -0.0078 0.0128 -0.2312 38453TIP3 H180464 8.826 5.492 1.547 0.0640 0.5475 1.6571 38453TIP3 H280465 8.964 5.540 1.585 1.3843 0.1762 -2.1890 38454TIP3 OH280466 0.894 7.045 5.653 -0.3022 -0.0535 0.0078 38454TIP3 H180467 0.914 6.953 5.670 -0.1120 0.1595 0.9768 38454TIP3 H280468 0.800 7.052 5.669 -0.2069 0.0476 0.5346 38455TIP3 OH280469 6.748 3.917 11.126 0.8348 -0.3963 0.6150 38455TIP3 H180470 6.798 3.856 11.180 1.7901 0.1186 0.3426 38455TIP3 H280471 6.766 3.889 11.036 -0.2656 -0.8793 0.5270 38456TIP3 OH280472 2.626 4.899 1.125 -0.3477 0.1478 0.1351 38456TIP3 H180473 2.534 4.917 1.146 -0.2648 -0.2087 0.8239 38456TIP3 H280474 2.636 4.929 1.034 -0.5520 2.3420 0.7773 38457TIP3 OH280475 4.277 1.631 2.651 -0.0348 0.2423 -0.5716 38457TIP3 H180476 4.202 1.573 2.660 0.0447 0.2133 -0.0387 38457TIP3 H280477 4.343 1.580 2.605 -0.9944 0.8839 -2.8037 38458TIP3 OH280478 5.168 12.097 4.832 -0.2308 0.0001 -0.5976 38458TIP3 H180479 5.114 12.174 4.850 0.7029 1.0396 -2.0058 38458TIP3 H280480 5.109 12.023 4.842 -1.8533 1.0671 -1.7231 38459TIP3 OH280481 6.117 11.784 5.766 -0.3804 -0.0302 -0.1989 38459TIP3 H180482 6.152 11.833 5.840 -0.6927 1.4785 -1.0217 38459TIP3 H280483 6.191 11.733 5.734 -0.5172 -1.6263 1.8282 38460TIP3 OH280484 8.811 11.270 11.391 0.2810 -0.2739 0.2119 38460TIP3 H180485 8.721 11.254 11.418 0.1262 -1.5421 -0.9402 38460TIP3 H280486 8.826 11.208 11.319 2.0555 -0.0660 0.3501 38461TIP3 OH280487 11.883 9.905 10.500 0.5274 -0.3562 -0.2236 38461TIP3 H180488 11.860 9.892 10.592 0.4703 -2.5178 -0.4846 38461TIP3 H280489 11.873 9.818 10.461 2.2688 0.1369 -1.8955 38462TIP3 OH280490 4.873 5.292 4.078 0.6212 0.2526 0.4084 38462TIP3 H180491 4.819 5.366 4.048 -0.3670 -0.1649 1.1222 38462TIP3 H280492 4.896 5.246 3.997 2.1590 1.8939 -0.1798 38463TIP3 OH280493 6.538 0.795 10.130 -0.3767 -0.4145 0.3136 38463TIP3 H180494 6.620 0.838 10.152 -0.7746 -0.8541 3.1159 38463TIP3 H280495 6.562 0.724 10.071 1.3190 -0.6416 1.2128 38464TIP3 OH280496 2.508 5.974 11.875 -0.3869 0.2283 0.3129 38464TIP3 H180497 2.433 6.033 11.880 -1.6139 -1.3907 1.9678 38464TIP3 H280498 2.483 5.897 11.926 0.9436 -2.0100 -2.1231 38465TIP3 OH280499 5.828 9.646 0.521 0.5856 0.2479 -0.6829 38465TIP3 H180500 5.897 9.713 0.525 -0.0299 0.8297 0.8772 38465TIP3 H280501 5.787 9.660 0.436 1.6557 0.6321 -1.1560 38466TIP3 OH280502 5.160 7.774 0.221 0.0568 -0.0546 -0.1047 38466TIP3 H180503 5.236 7.719 0.203 0.3658 0.4207 -0.2605 38466TIP3 H280504 5.091 7.712 0.245 0.1821 -0.5651 -1.0218 38467TIP3 OH280505 9.335 8.767 3.255 0.0902 -0.0405 0.0893 38467TIP3 H180506 9.253 8.809 3.229 0.7008 0.7335 -0.6726 38467TIP3 H280507 9.389 8.770 3.176 0.4101 -1.6780 0.2062 38468TIP3 OH280508 11.919 11.130 12.975 0.0316 -0.4138 -0.4244 38468TIP3 H180509 11.937 11.218 12.944 -2.1447 0.0717 -0.4358 38468TIP3 H280510 11.878 11.142 13.061 0.3954 -1.4550 -0.0846 38469TIP3 OH280511 3.349 6.612 11.538 0.3166 -0.2417 -0.2616 38469TIP3 H180512 3.318 6.580 11.454 1.4621 -0.2023 -0.7184 38469TIP3 H280513 3.357 6.533 11.592 2.0010 -0.6344 -1.0124 38470TIP3 OH280514 4.219 11.455 0.313 -0.0068 0.1057 0.1475 38470TIP3 H180515 4.144 11.415 0.358 -0.0869 0.4219 0.2963 38470TIP3 H280516 4.228 11.541 0.353 -2.1385 1.7947 -2.5718 38471TIP3 OH280517 3.337 11.026 12.225 0.0059 -0.5548 0.3560 38471TIP3 H180518 3.362 11.116 12.248 1.9078 -0.8717 -0.3113 38471TIP3 H280519 3.301 11.033 12.137 1.3307 -0.5743 -0.2161 38472TIP3 OH280520 11.452 9.971 3.360 -0.2433 0.0248 -0.0152 38472TIP3 H180521 11.455 10.043 3.298 1.9670 -0.1009 -0.1303 38472TIP3 H280522 11.498 10.004 3.437 -0.0815 -0.9196 0.3085 38473TIP3 OH280523 4.374 7.830 3.254 0.0538 -0.4115 -0.0189 38473TIP3 H180524 4.393 7.831 3.160 2.0499 -2.5513 0.2750 38473TIP3 H280525 4.434 7.895 3.291 -0.9829 0.6895 -0.2318 38474TIP3 OH280526 11.780 11.308 5.361 -0.0319 -0.0363 -0.8829 38474TIP3 H180527 11.860 11.257 5.351 0.0963 -0.9741 3.0849 38474TIP3 H280528 11.811 11.397 5.378 0.1977 -0.2348 -0.1892 38475TIP3 OH280529 5.891 9.226 10.557 -0.2272 -0.1883 -0.5712 38475TIP3 H180530 5.971 9.209 10.507 0.2405 -1.4856 0.5565 38475TIP3 H280531 5.881 9.321 10.554 0.9247 -0.0626 -1.3674 38476TIP3 OH280532 1.288 11.405 13.238 0.0628 0.0263 -0.4123 38476TIP3 H180533 1.314 11.361 13.157 0.5881 0.6856 -0.5971 38476TIP3 H280534 1.346 11.369 13.305 -1.2777 -1.5719 -0.0276 38477TIP3 OH280535 5.009 0.687 4.483 -0.6513 -0.2919 -0.0159 38477TIP3 H180536 5.031 0.739 4.406 -0.4542 -1.4067 -0.7344 38477TIP3 H280537 4.960 0.612 4.449 0.3802 -1.3849 0.7809 38478TIP3 OH280538 4.824 9.880 1.614 0.2819 -0.2605 -0.1477 38478TIP3 H180539 4.861 9.899 1.528 0.5750 0.2489 0.0854 38478TIP3 H280540 4.831 9.963 1.661 0.4159 -0.6232 0.4727 38479TIP3 OH280541 11.792 11.433 1.346 0.0657 0.4400 0.5747 38479TIP3 H180542 11.775 11.408 1.255 -0.4130 -0.2174 0.8347 38479TIP3 H280543 11.730 11.380 1.397 -0.6718 1.8565 1.1905 38480TIP3 OH280544 4.939 11.997 13.951 0.0465 -0.0303 -0.1511 38480TIP3 H180545 4.848 11.978 13.972 -0.1634 -0.6125 -1.5135 38480TIP3 H280546 4.989 11.951 14.019 -0.6520 0.1291 0.4862 38481TIP3 OH280547 1.079 6.712 4.953 -0.0557 0.5651 -0.2884 38481TIP3 H180548 1.028 6.630 4.951 0.5342 0.2026 -1.1135 38481TIP3 H280549 1.166 6.685 4.983 -0.2532 1.1406 0.8543 38482TIP3 OH280550 4.849 4.515 2.050 0.6336 0.4409 0.2017 38482TIP3 H180551 4.875 4.455 1.981 1.5257 -0.3849 1.2241 38482TIP3 H280552 4.929 4.532 2.100 0.2694 1.9929 0.3252 38483TIP3 OH280553 4.047 10.700 0.765 -0.5985 -0.2931 0.0145 38483TIP3 H180554 4.123 10.750 0.734 -0.5396 0.0626 0.7083 38483TIP3 H280555 3.971 10.752 0.739 -0.5333 0.2204 0.8222 38484TIP3 OH280556 8.075 7.761 11.767 -0.1188 -0.2043 -0.0804 38484TIP3 H180557 8.024 7.747 11.687 -2.3025 -0.1458 1.2379 38484TIP3 H280558 8.022 7.820 11.819 0.3320 -1.7315 2.2403 38485TIP3 OH280559 1.181 11.964 12.847 -0.4591 0.2008 0.6108 38485TIP3 H180560 1.114 11.909 12.807 0.4573 -2.5516 2.5793 38485TIP3 H280561 1.132 12.035 12.889 -2.0246 -0.9858 0.8579 38486TIP3 OH280562 10.402 10.532 11.135 0.1893 -0.0145 -0.3662 38486TIP3 H180563 10.326 10.587 11.148 -0.3734 -1.1153 1.3578 38486TIP3 H280564 10.389 10.492 11.049 -1.6595 -0.8301 0.2340 38487TIP3 OH280565 8.067 0.276 0.330 -0.9157 -0.7038 -0.1427 38487TIP3 H180566 8.023 0.301 0.249 -1.5602 1.5544 0.8348 38487TIP3 H280567 7.996 0.245 0.387 -0.6704 -0.8165 0.1046 38488TIP3 OH280568 5.349 10.246 9.847 0.2060 -0.3104 -0.0235 38488TIP3 H180569 5.340 10.285 9.760 -1.6786 2.1926 1.1577 38488TIP3 H280570 5.444 10.235 9.858 0.7192 1.9626 -1.3622 38489TIP3 OH280571 3.845 7.665 12.470 -0.4894 -0.7202 -0.3704 38489TIP3 H180572 3.867 7.731 12.535 0.3278 1.2329 -2.5052 38489TIP3 H280573 3.927 7.616 12.457 -0.0327 0.2466 -1.3444 38490TIP3 OH280574 4.389 6.166 14.218 -0.0035 0.8059 -0.4247 38490TIP3 H180575 4.370 6.247 0.033 -2.6357 0.3221 -0.4548 38490TIP3 H280576 4.326 6.103 0.021 1.6307 -1.1087 -0.7588 38491TIP3 OH280577 3.971 9.698 2.065 0.0465 -0.0107 0.1293 38491TIP3 H180578 3.926 9.748 1.996 -0.2065 0.0971 0.3678 38491TIP3 H280579 4.063 9.718 2.053 0.2837 -1.8993 -1.7286 38492TIP3 OH280580 8.780 11.843 13.666 -0.6137 0.4525 -0.2114 38492TIP3 H180581 8.872 11.829 13.690 -0.8319 -0.2494 0.2302 38492TIP3 H280582 8.785 11.881 13.578 0.0646 -1.0214 -0.8500 38493TIP3 OH280583 10.269 11.198 9.418 0.7774 -0.1805 -0.0447 38493TIP3 H180584 10.305 11.178 9.331 -1.1832 -0.5013 -0.8375 38493TIP3 H280585 10.194 11.254 9.400 0.3413 -0.2400 1.4619 38494TIP3 OH280586 10.679 10.439 11.076 -0.9124 -0.0321 -0.9514 38494TIP3 H180587 10.712 10.350 11.086 -0.9633 -0.0053 -0.5319 38494TIP3 H280588 10.586 10.432 11.099 -1.3150 -0.1906 -2.5179 38495TIP3 OH280589 4.476 8.869 2.381 0.5038 -0.2639 -0.2593 38495TIP3 H180590 4.384 8.869 2.407 0.5168 2.5371 0.0252 38495TIP3 H280591 4.491 8.780 2.349 -1.5616 -1.6003 2.1188 38496TIP3 OH280592 9.411 9.802 0.842 0.0599 -0.9286 -0.4587 38496TIP3 H180593 9.486 9.742 0.845 0.6596 -0.1547 0.6150 38496TIP3 H280594 9.376 9.801 0.931 -0.2420 -0.0817 -0.5571 38497TIP3 OH280595 1.826 2.757 4.786 -0.3329 -0.0711 0.1784 38497TIP3 H180596 1.741 2.762 4.743 -0.4349 2.1064 0.5095 38497TIP3 H280597 1.810 2.795 4.873 0.7755 -0.4788 0.5706 38498TIP3 OH280598 0.808 3.553 13.767 0.4540 -0.0821 -0.9105 38498TIP3 H180599 0.866 3.526 13.839 -0.0386 1.9099 0.3068 38498TIP3 H280600 0.825 3.646 13.757 -3.6312 1.0286 0.6245 38499TIP3 OH280601 7.791 4.570 14.049 0.0091 -0.1499 -0.3475 38499TIP3 H180602 7.827 4.657 14.030 0.2549 -0.3915 -1.0152 38499TIP3 H280603 7.734 4.584 14.124 0.2994 0.5303 -0.2443 38500TIP3 OH280604 0.694 7.920 13.278 0.4445 0.4265 -0.3914 38500TIP3 H180605 0.632 7.859 13.318 0.9810 0.5437 0.6637 38500TIP3 H280606 0.686 7.904 13.184 -0.4071 -0.3049 -0.2115 38501TIP3 OH280607 4.932 1.267 2.668 0.4438 0.4392 0.1898 38501TIP3 H180608 5.014 1.230 2.636 -0.0915 -0.0610 -0.6325 38501TIP3 H280609 4.873 1.263 2.593 -1.0229 -1.2762 1.3479 38502TIP3 OH280610 6.279 1.873 12.057 0.3586 0.6715 -0.2166 38502TIP3 H180611 6.271 1.779 12.043 -2.8676 0.8966 -0.7359 38502TIP3 H280612 6.332 1.904 11.984 0.3086 -0.5692 -0.8083 38503TIP3 OH280613 5.624 11.012 13.865 -0.1103 0.5140 -0.1972 38503TIP3 H180614 5.584 11.098 13.851 -0.4254 0.5280 0.6702 38503TIP3 H280615 5.684 11.000 13.792 0.5255 1.8162 0.0827 38504TIP3 OH280616 6.427 1.027 13.607 -0.1882 -0.3804 0.3275 38504TIP3 H180617 6.449 1.105 13.657 1.5818 -0.4830 -0.2242 38504TIP3 H280618 6.422 0.956 13.672 1.6733 -0.4365 0.4552 38505TIP3 OH280619 7.227 1.355 10.379 0.0438 -0.5861 0.3760 38505TIP3 H180620 7.282 1.288 10.420 2.7343 -0.1401 -2.1573 38505TIP3 H280621 7.288 1.426 10.357 -2.2739 1.6676 0.7500 38506TIP3 OH280622 0.036 10.977 3.830 -0.0003 0.5127 -0.6941 38506TIP3 H180623 0.035 10.884 3.851 0.8659 0.4305 -0.9733 38506TIP3 H280624 12.215 10.992 3.783 0.1972 -0.2811 -1.3175 38507TIP3 OH280625 4.770 11.476 0.673 -0.3341 -0.2488 0.2192 38507TIP3 H180626 4.765 11.535 0.598 2.0425 -1.1821 -0.7807 38507TIP3 H280627 4.697 11.416 0.663 -1.7927 1.4355 0.3314 38508TIP3 OH280628 7.116 10.082 4.227 0.6097 0.1392 0.2690 38508TIP3 H180629 7.037 10.105 4.277 -1.3360 0.4525 -2.7013 38508TIP3 H280630 7.169 10.161 4.230 -0.4823 0.9127 0.0922 38509TIP3 OH280631 11.391 4.424 0.562 0.2160 0.1561 -0.1134 38509TIP3 H180632 11.325 4.384 0.618 -1.0457 0.3690 -1.4188 38509TIP3 H280633 11.365 4.516 0.555 1.3296 0.5241 0.3149 38510TIP3 OH280634 0.362 0.245 3.340 -0.4961 0.1341 -0.0668 38510TIP3 H180635 0.439 0.189 3.337 0.1397 0.7648 2.4188 38510TIP3 H280636 0.298 0.196 3.392 -0.6537 0.8806 0.4556 38511TIP3 OH280637 3.563 11.564 2.265 -0.1110 -0.7337 -0.2166 38511TIP3 H180638 3.606 11.485 2.296 0.7567 0.2687 1.2348 38511TIP3 H280639 3.629 11.633 2.274 -1.0712 0.2958 -0.7830 38512TIP3 OH280640 8.889 4.425 0.271 -0.0927 1.0553 -0.4845 38512TIP3 H180641 8.846 4.462 0.348 0.9120 0.6938 0.2721 38512TIP3 H280642 8.919 4.339 0.300 0.5583 1.0391 -1.1811 38513TIP3 OH280643 0.669 6.880 0.976 0.2434 0.0381 -0.4057 38513TIP3 H180644 0.726 6.951 1.006 -0.4135 1.5841 -2.6027 38513TIP3 H280645 0.655 6.826 1.054 3.0180 0.7334 0.6761 38514TIP3 OH280646 10.414 9.070 4.684 -0.1612 0.6055 -0.2872 38514TIP3 H180647 10.330 9.039 4.715 1.1985 -1.8616 1.2328 38514TIP3 H280648 10.432 9.148 4.736 -1.3622 1.0223 -0.4764 38515TIP3 OH280649 5.474 11.418 9.988 -0.6383 -0.6916 -1.0333 38515TIP3 H180650 5.384 11.386 9.994 -0.7311 -0.6280 -1.9439 38515TIP3 H280651 5.517 11.357 9.928 -0.5944 0.3926 -2.1251 38516TIP3 OH280652 9.598 3.284 0.566 -0.3267 0.7855 0.2062 38516TIP3 H180653 9.644 3.296 0.649 -0.3528 -0.2660 0.3882 38516TIP3 H280654 9.611 3.191 0.545 1.0142 1.3642 -1.7673 38517TIP3 OH280655 9.127 6.073 14.019 1.0071 0.2719 -0.0952 38517TIP3 H180656 9.067 6.005 14.050 -1.4901 2.1383 -0.4865 38517TIP3 H280657 9.214 6.043 14.045 -0.2694 -1.6300 2.3491 38518TIP3 OH280658 0.459 2.631 5.069 -0.0183 -0.4098 0.1537 38518TIP3 H180659 0.462 2.540 5.100 1.0154 0.2307 2.0731 38518TIP3 H280660 0.547 2.649 5.037 -0.0676 0.0948 0.2933 38519TIP3 OH280661 1.316 4.834 0.862 -0.4154 0.5494 0.2303 38519TIP3 H180662 1.405 4.845 0.897 -0.5479 -0.4802 0.9104 38519TIP3 H280663 1.327 4.844 0.768 0.5879 -0.5141 0.2155 38520TIP3 OH280664 3.125 6.158 6.454 0.0230 -0.0178 0.3772 38520TIP3 H180665 3.179 6.185 6.529 -1.0992 0.8886 0.9035 38520TIP3 H280666 3.036 6.153 6.490 -0.5847 0.7011 -0.9522 38521TIP3 OH280667 12.172 2.762 3.241 0.6524 0.4769 0.4563 38521TIP3 H180668 12.220 2.749 3.324 -0.5215 1.0774 1.2571 38521TIP3 H280669 12.221 2.829 3.195 1.2705 0.2022 0.6972 38522TIP3 OH280670 8.026 7.468 12.387 -0.2738 0.5127 -0.2175 38522TIP3 H180671 8.112 7.477 12.345 0.0967 2.9034 0.8738 38522TIP3 H280672 7.964 7.494 12.319 0.0979 1.4650 -0.2124 38523TIP3 OH280673 5.656 5.442 14.178 0.6606 -0.3578 0.3608 38523TIP3 H180674 5.690 5.495 0.018 -0.2424 1.4885 -0.4958 38523TIP3 H280675 5.576 5.487 14.151 1.3567 -0.5192 -2.2482 38524TIP3 OH280676 0.161 1.480 5.656 -0.0038 0.1386 -0.3410 38524TIP3 H180677 0.240 1.430 5.635 0.3277 0.5192 0.0040 38524TIP3 H280678 0.133 1.517 5.572 -0.7314 -1.2999 -0.7750 38525TIP3 OH280679 1.615 0.210 10.191 -0.8839 0.0903 -0.2915 38525TIP3 H180680 1.590 0.184 10.280 0.8900 -0.8876 -0.0196 38525TIP3 H280681 1.654 0.131 10.153 0.3076 1.0614 -1.1745 38526TIP3 OH280682 12.140 5.976 12.616 0.1875 -0.4348 -0.0148 38526TIP3 H180683 12.191 5.974 12.535 -1.4967 2.8895 -1.3686 38526TIP3 H280684 12.114 6.068 12.625 0.0461 -0.7116 4.2136 38527TIP3 OH280685 8.054 9.414 10.051 -0.2686 -0.2951 -0.2404 38527TIP3 H180686 8.107 9.374 10.120 -0.4830 0.4666 0.3940 38527TIP3 H280687 8.116 9.438 9.983 0.0066 -0.6748 -0.1237 38528TIP3 OH280688 10.816 9.207 1.391 0.0521 0.3900 0.2613 38528TIP3 H180689 10.841 9.218 1.482 -0.5437 2.4577 0.2486 38528TIP3 H280690 10.897 9.222 1.342 0.3087 -0.4125 0.4348 38529TIP3 OH280691 10.282 6.272 1.843 0.4533 -0.2556 0.6592 38529TIP3 H180692 10.286 6.358 1.886 1.5389 0.4192 -0.7072 38529TIP3 H280693 10.216 6.224 1.893 0.4931 1.0387 2.0437 38530TIP3 OH280694 0.872 0.605 13.157 0.1427 0.3516 -0.8334 38530TIP3 H180695 0.924 0.672 13.201 0.0325 -0.2630 0.2636 38530TIP3 H280696 0.791 0.600 13.208 0.0659 -0.4631 -1.0162 38531TIP3 OH280697 9.489 3.881 2.841 0.1019 0.3898 -0.3840 38531TIP3 H180698 9.522 3.963 2.804 -0.0930 -0.0997 -1.6870 38531TIP3 H280699 9.542 3.813 2.800 -0.8143 -0.2374 -0.5574 38532TIP3 OH280700 0.712 4.457 3.655 -0.0675 0.4700 -0.4807 38532TIP3 H180701 0.791 4.403 3.652 0.9292 1.7119 1.2826 38532TIP3 H280702 0.643 4.398 3.685 1.2079 0.2880 2.3892 38533TIP3 OH280703 11.752 2.545 13.501 -0.3237 -0.2542 -0.5347 38533TIP3 H180704 11.762 2.477 13.567 -0.0253 0.9559 0.6957 38533TIP3 H280705 11.660 2.572 13.509 0.2627 1.4391 0.9768 38534TIP3 OH280706 4.554 9.991 0.580 0.2411 0.1705 -0.1323 38534TIP3 H180707 4.635 9.940 0.588 0.0351 -0.0083 1.1733 38534TIP3 H280708 4.506 9.970 0.661 -1.6024 -0.5762 -1.3574 38535TIP3 OH280709 1.125 6.659 3.306 0.4816 -0.0262 0.0559 38535TIP3 H180710 1.032 6.641 3.312 0.0951 0.7067 -2.3885 38535TIP3 H280711 1.166 6.572 3.298 0.0439 -0.3450 1.0680 38536TIP3 OH280712 5.889 0.397 5.159 -0.1948 -0.1165 0.1193 38536TIP3 H180713 5.822 0.332 5.182 -0.0342 -0.2134 0.3102 38536TIP3 H280714 5.853 0.442 5.082 -1.6393 1.5236 1.6556 38537TIP3 OH280715 4.949 4.874 5.523 -0.3660 -0.0315 -0.5993 38537TIP3 H180716 4.963 4.784 5.554 -0.4220 -0.4997 -1.8696 38537TIP3 H280717 4.874 4.868 5.465 -1.0971 1.0675 0.1978 38538TIP3 OH280718 5.657 10.296 13.928 0.1124 0.3144 0.6163 38538TIP3 H180719 5.697 10.381 13.906 -0.1344 0.1338 -0.6106 38538TIP3 H280720 5.579 10.319 13.977 -0.7285 0.8950 -0.9319 38539TIP3 OH280721 7.815 2.317 1.298 0.1553 -0.4632 -0.4101 38539TIP3 H180722 7.744 2.254 1.307 -0.4276 0.4415 2.0202 38539TIP3 H280723 7.893 2.269 1.326 0.2462 -0.9696 -1.4912 38540TIP3 OH280724 0.685 1.066 4.131 -0.0239 0.2727 -0.3517 38540TIP3 H180725 0.663 1.053 4.038 0.1000 0.8368 -0.4625 38540TIP3 H280726 0.764 1.013 4.143 -0.3049 -0.1742 -0.4504 38541TIP3 OH280727 9.333 6.633 13.911 0.1291 -0.0324 -0.2136 38541TIP3 H180728 9.284 6.627 13.994 -0.0572 1.2824 -0.2149 38541TIP3 H280729 9.372 6.720 13.912 -1.0113 0.5585 -2.1289 38542TIP3 OH280730 5.527 11.925 13.497 0.2844 0.0446 -0.0991 38542TIP3 H180731 5.487 11.945 13.582 2.1112 -1.0833 1.0819 38542TIP3 H280732 5.456 11.940 13.434 -1.1304 0.9158 1.5972 38543TIP3 OH280733 3.356 8.556 8.570 0.3332 -0.3988 -1.6603 38543TIP3 H180734 3.280 8.562 8.627 0.1242 0.2514 -2.0051 38543TIP3 H280735 3.334 8.486 8.508 0.2625 -0.6088 -1.4036 38544TIP3 OH280736 12.199 4.650 3.620 -0.1384 0.0604 -0.1950 38544TIP3 H180737 12.218 4.592 3.546 0.7374 0.5324 -0.3500 38544TIP3 H280738 12.252 4.728 3.603 0.7829 -0.1798 1.3774 38545TIP3 OH280739 3.192 0.796 8.654 -0.6091 0.1186 0.1064 38545TIP3 H180740 3.170 0.704 8.642 -0.1281 0.1123 -0.8295 38545TIP3 H280741 3.134 0.842 8.594 -0.5724 0.3932 0.2785 38546TIP3 OH280742 7.889 1.319 4.572 0.1830 -0.0995 0.0197 38546TIP3 H180743 7.967 1.270 4.546 -1.0725 -3.8827 2.5162 38546TIP3 H280744 7.911 1.357 4.657 -0.0936 0.4102 -0.1338 38547TIP3 OH280745 9.708 11.325 4.202 -0.0883 -0.2107 0.0817 38547TIP3 H180746 9.797 11.318 4.170 0.1733 0.5800 0.5911 38547TIP3 H280747 9.653 11.314 4.125 0.5022 0.8168 -0.5082 38548TIP3 OH280748 2.674 3.352 0.839 -0.1895 0.2873 0.6520 38548TIP3 H180749 2.755 3.353 0.789 -0.8580 0.7050 -0.4444 38548TIP3 H280750 2.693 3.293 0.912 0.6375 -0.7769 -0.3708 38549TIP3 OH280751 1.468 4.624 4.315 0.4324 -0.3245 0.6036 38549TIP3 H180752 1.542 4.563 4.313 0.7903 0.1113 0.4417 38549TIP3 H280753 1.487 4.687 4.245 0.5642 0.5461 1.4103 38550TIP3 OH280754 11.400 8.350 4.116 -0.5663 0.6539 0.3841 38550TIP3 H180755 11.443 8.435 4.119 -2.0781 1.4441 0.0933 38550TIP3 H280756 11.309 8.369 4.096 -0.7771 -1.0802 -0.5255 38551TIP3 OH280757 3.585 5.680 14.154 -0.0801 0.6571 0.3494 38551TIP3 H180758 3.535 5.740 14.098 -0.0566 -0.0673 -0.4738 38551TIP3 H280759 3.552 5.695 0.009 -3.3867 -1.3404 -0.3964 38552TIP3 OH280760 6.358 8.441 4.153 0.0540 -0.0275 0.1480 38552TIP3 H180761 6.277 8.481 4.123 -0.5427 -1.1830 0.1500 38552TIP3 H280762 6.426 8.506 4.135 -0.7012 0.4764 -0.9829 38553TIP3 OH280763 10.218 6.790 2.955 0.0384 -0.3129 -0.0646 38553TIP3 H180764 10.255 6.702 2.946 0.0375 -0.2414 -0.8915 38553TIP3 H280765 10.218 6.807 3.049 3.3533 0.2260 -0.0308 38554TIP3 OH280766 4.994 0.409 11.950 0.3739 0.0693 0.3636 38554TIP3 H180767 4.912 0.404 11.999 -0.0464 0.4738 -0.2768 38554TIP3 H280768 5.041 0.329 11.973 -0.2333 -0.2046 0.6778 38555TIP3 OH280769 4.336 0.701 0.353 -0.1542 0.2393 -0.0902 38555TIP3 H180770 4.325 0.744 0.268 1.8690 0.0635 -0.4873 38555TIP3 H280771 4.431 0.692 0.363 -0.4264 -1.3827 1.3822 38556TIP3 OH280772 3.172 12.070 9.470 0.3153 -0.3677 -0.3957 38556TIP3 H180773 3.153 12.122 9.392 1.8295 0.3215 -0.3481 38556TIP3 H280774 3.209 12.132 9.532 -0.9508 -0.8892 0.9478 38557TIP3 OH280775 4.684 0.318 9.226 -0.0487 0.5498 -0.0401 38557TIP3 H180776 4.730 0.325 9.142 -1.7437 -0.2029 -1.0752 38557TIP3 H280777 4.640 0.233 9.222 0.8478 -0.0958 2.1698 38558TIP3 OH280778 10.417 0.829 0.759 0.2640 0.1224 0.1389 38558TIP3 H180779 10.511 0.832 0.742 0.2354 1.3229 0.1321 38558TIP3 H280780 10.398 0.912 0.802 -0.8922 0.1120 -0.3275 38559TIP3 OH280781 5.567 0.190 5.824 -0.5490 0.1763 0.6920 38559TIP3 H180782 5.638 0.132 5.850 -0.8018 -0.5899 -0.2795 38559TIP3 H280783 5.545 0.238 5.904 1.5750 1.0061 0.8308 38560TIP3 OH280784 3.286 3.578 1.789 0.2153 -0.0510 0.4739 38560TIP3 H180785 3.323 3.549 1.705 -1.1774 1.1327 -0.6143 38560TIP3 H280786 3.230 3.652 1.765 -0.7371 -0.1052 2.3878 38561TIP3 OH280787 1.572 5.374 14.232 0.0170 -0.3786 0.4415 38561TIP3 H180788 1.541 5.367 14.142 1.0537 -1.1527 0.1251 38561TIP3 H280789 1.664 5.400 14.223 -0.4071 1.6140 1.3346 38562TIP3 OH280790 10.431 0.583 4.541 0.4859 0.2712 0.2043 38562TIP3 H180791 10.461 0.661 4.495 1.1610 0.3451 0.7611 38562TIP3 H280792 10.444 0.602 4.633 0.3397 -0.3724 0.3665 38563TIP3 OH280793 8.470 11.386 10.886 -0.3252 0.6085 -0.1806 38563TIP3 H180794 8.447 11.403 10.795 1.0640 1.1871 -0.4526 38563TIP3 H280795 8.566 11.393 10.888 -0.2572 -0.3141 1.1368 38564TIP3 OH280796 6.845 3.459 0.229 -0.8375 -0.5442 -0.3192 38564TIP3 H180797 6.928 3.497 0.200 -0.0846 -0.1400 2.1631 38564TIP3 H280798 6.829 3.388 0.167 1.7362 -1.1136 -0.4479 38565TIP3 OH280799 9.004 3.345 2.212 -0.1262 -0.4175 -0.5250 38565TIP3 H180800 9.074 3.397 2.252 0.3458 -1.6146 0.2491 38565TIP3 H280801 9.049 3.274 2.167 -0.7518 -0.0387 -1.7926 38566TIP3 OH280802 11.609 4.728 9.999 -0.7209 0.2741 0.6480 38566TIP3 H180803 11.619 4.820 9.973 -0.4915 -0.2334 -1.1784 38566TIP3 H280804 11.689 4.708 10.048 -1.2150 1.2924 1.9323 38567TIP3 OH280805 6.060 8.654 9.780 0.0090 -0.6454 -0.4167 38567TIP3 H180806 6.050 8.746 9.807 -0.0966 -0.5263 -0.8458 38567TIP3 H280807 6.129 8.620 9.836 -1.1463 -0.8062 0.9819 38568TIP3 OH280808 3.176 6.381 1.326 -0.7878 0.1247 0.2340 38568TIP3 H180809 3.163 6.467 1.367 -0.2410 -0.0381 0.7785 38568TIP3 H280810 3.253 6.393 1.270 -0.7252 -0.0038 0.2930 38569TIP3 OH280811 6.511 9.744 11.503 -0.5588 -0.0504 -0.4914 38569TIP3 H180812 6.598 9.754 11.541 -0.4047 -0.6513 -0.6702 38569TIP3 H280813 6.525 9.752 11.408 -0.5016 -1.2768 -0.6133 38570TIP3 OH280814 5.149 8.851 13.935 -0.8525 0.3886 0.2076 38570TIP3 H180815 5.066 8.843 13.889 0.0845 -1.0059 -1.3780 38570TIP3 H280816 5.207 8.896 13.873 -0.1012 0.2494 0.7894 38571TIP3 OH280817 5.380 2.925 0.838 0.7077 0.0987 0.0004 38571TIP3 H180818 5.372 3.018 0.860 -2.2930 -0.0389 -0.0258 38571TIP3 H280819 5.394 2.924 0.743 0.9551 0.5193 0.0301 38572TIP3 OH280820 1.561 1.154 11.389 -0.3087 -0.2199 -0.0213 38572TIP3 H180821 1.511 1.203 11.325 -0.2859 -1.6474 -1.1761 38572TIP3 H280822 1.499 1.136 11.460 -0.7248 0.1468 -0.2947 38573TIP3 OH280823 11.273 8.235 1.615 0.7724 0.5212 0.0523 38573TIP3 H180824 11.329 8.203 1.544 -1.4054 0.2383 -1.6220 38573TIP3 H280825 11.329 8.296 1.663 3.4557 -1.9393 0.3317 38574TIP3 OH280826 11.408 6.077 9.222 -0.1238 0.2164 -0.3654 38574TIP3 H180827 11.398 6.047 9.131 1.3610 2.9757 -1.5757 38574TIP3 H280828 11.330 6.130 9.238 -0.2842 -0.1024 -0.0725 38575TIP3 OH280829 2.166 0.984 0.827 0.3594 -0.1300 0.3235 38575TIP3 H180830 2.143 0.945 0.911 -0.2849 0.1776 0.2975 38575TIP3 H280831 2.082 1.004 0.786 0.6820 1.1161 0.2533 38576TIP3 OH280832 7.543 8.038 12.041 0.0266 -0.0595 -0.3022 38576TIP3 H180833 7.558 8.110 11.979 -0.3942 0.6304 0.3769 38576TIP3 H280834 7.468 7.991 12.004 0.2611 -0.1095 -0.7189 38577TIP3 OH280835 5.815 4.382 3.262 1.0143 -0.0758 -0.3515 38577TIP3 H180836 5.866 4.411 3.186 -0.0011 4.3575 0.3552 38577TIP3 H280837 5.730 4.358 3.226 1.5074 -1.0740 -0.8795 38578TIP3 OH280838 11.382 11.950 11.552 0.3219 -0.1456 0.0192 38578TIP3 H180839 11.329 12.025 11.579 -0.1198 0.2290 -1.7693 38578TIP3 H280840 11.359 11.880 11.614 -1.6320 0.2631 -0.1937 38579TIP3 OH280841 6.656 11.656 2.206 -0.2040 0.0610 -0.3107 38579TIP3 H180842 6.575 11.612 2.181 -0.5320 -0.8131 1.9721 38579TIP3 H280843 6.628 11.740 2.242 -0.2181 -0.5343 1.1370 38580TIP3 OH280844 9.057 3.943 4.687 0.2311 0.7751 -0.6162 38580TIP3 H180845 9.007 3.926 4.767 1.2578 0.6293 0.0186 38580TIP3 H280846 9.145 3.910 4.707 0.7958 1.7560 -1.4013 38581TIP3 OH280847 12.165 1.978 11.653 -0.6705 -0.1360 0.1575 38581TIP3 H180848 12.223 2.021 11.591 -1.1398 -0.4993 -0.5473 38581TIP3 H280849 12.082 1.969 11.606 -1.1291 -0.1318 0.9481 38582TIP3 OH280850 12.072 7.063 11.821 -0.3333 0.2150 0.4279 38582TIP3 H180851 12.030 7.113 11.750 -0.7061 -1.1194 -0.3173 38582TIP3 H280852 12.115 6.990 11.777 2.1040 1.0588 1.2664 38583TIP3 OH280853 1.917 9.169 12.708 -0.5404 0.7218 -0.0507 38583TIP3 H180854 1.922 9.134 12.619 0.7433 1.0686 -0.1415 38583TIP3 H280855 1.863 9.248 12.699 2.2857 2.7248 -1.2778 38584TIP3 OH280856 2.421 8.506 1.112 -0.0822 0.0091 0.6638 38584TIP3 H180857 2.361 8.445 1.154 -0.5788 0.8968 1.2608 38584TIP3 H280858 2.455 8.458 1.037 -0.9673 -0.7624 0.7434 38585TIP3 OH280859 4.444 2.186 4.936 -0.7533 0.0366 0.2372 38585TIP3 H180860 4.416 2.106 4.892 -2.0288 0.3751 0.3833 38585TIP3 H280861 4.362 2.225 4.969 -0.0048 0.6016 1.5106 38586TIP3 OH280862 11.897 3.908 13.573 -0.2392 0.2501 -0.1421 38586TIP3 H180863 11.909 3.997 13.539 0.4178 -0.0702 -0.7748 38586TIP3 H280864 11.811 3.882 13.542 -0.7331 0.9027 0.6132 38587TIP3 OH280865 8.674 7.996 2.434 0.3945 -0.5807 0.0350 38587TIP3 H180866 8.609 8.035 2.492 0.9600 1.3144 -0.5334 38587TIP3 H280867 8.751 8.053 2.442 1.3212 -1.6773 -0.7471 38588TIP3 OH280868 1.231 5.242 12.069 0.0861 0.4224 0.4407 38588TIP3 H180869 1.145 5.278 12.048 0.0166 -0.2353 -0.4314 38588TIP3 H280870 1.286 5.319 12.081 -0.2462 0.8471 -0.6028 38589TIP3 OH280871 7.350 5.015 11.494 0.1894 -0.1009 0.3715 38589TIP3 H180872 7.266 5.014 11.448 -0.4319 -1.8606 1.4446 38589TIP3 H280873 7.328 4.988 11.583 1.9665 -1.0494 0.5461 38590TIP3 OH280874 1.671 7.117 10.646 0.1444 0.2026 -0.4649 38590TIP3 H180875 1.642 7.038 10.693 0.7788 -0.4959 -1.2274 38590TIP3 H280876 1.720 7.166 10.711 3.5246 -2.1186 -0.9997 38591TIP3 OH280877 9.952 6.127 12.630 -0.2261 0.0332 0.0737 38591TIP3 H180878 9.899 6.061 12.675 2.0126 -1.5075 0.6826 38591TIP3 H280879 9.977 6.085 12.547 0.3504 0.5343 -0.0190 38592TIP3 OH280880 8.669 6.949 13.127 0.2058 0.0971 -0.5648 38592TIP3 H180881 8.614 6.889 13.176 1.4157 -0.4732 0.1501 38592TIP3 H280882 8.618 7.029 13.120 -0.9005 -0.5699 -0.3789 38593TIP3 OH280883 0.778 3.806 4.758 0.4267 -0.4294 0.0127 38593TIP3 H180884 0.871 3.784 4.751 0.4196 -0.3548 -0.3296 38593TIP3 H280885 0.744 3.793 4.669 0.1230 -0.3991 0.1247 38594TIP3 OH280886 8.567 4.802 12.179 -0.0664 -0.4968 -0.0025 38594TIP3 H180887 8.662 4.796 12.182 -0.0925 -2.0628 -1.1238 38594TIP3 H280888 8.547 4.884 12.224 1.8366 0.1710 -0.2678 38595TIP3 OH280889 5.765 8.466 2.656 -0.3016 0.5941 0.0995 38595TIP3 H180890 5.730 8.524 2.723 0.2314 2.0253 -0.8291 38595TIP3 H280891 5.858 8.458 2.677 -0.7663 -2.0643 1.7254 38596TIP3 OH280892 1.252 4.584 12.435 0.5457 -0.0361 -0.1027 38596TIP3 H180893 1.232 4.537 12.516 1.3242 1.0857 0.7654 38596TIP3 H280894 1.182 4.558 12.375 0.1844 -1.2127 0.7773 38597TIP3 OH280895 3.571 0.344 5.754 0.0473 -0.3587 -0.8410 38597TIP3 H180896 3.565 0.402 5.678 0.2792 2.0039 0.8521 38597TIP3 H280897 3.481 0.315 5.769 -0.5862 1.8243 -0.0959 38598TIP3 OH280898 8.708 6.804 1.388 0.1456 -0.1487 0.0060 38598TIP3 H180899 8.770 6.801 1.315 0.2833 -0.0652 0.1173 38598TIP3 H280900 8.629 6.842 1.351 0.7279 1.3639 0.2586 38599TIP3 OH280901 5.029 6.843 13.492 -0.5052 0.1055 -0.1043 38599TIP3 H180902 5.104 6.787 13.469 -0.1433 0.4745 0.1691 38599TIP3 H280903 5.015 6.827 13.585 0.8531 1.8938 0.4827 38600TIP3 OH280904 10.866 4.687 1.312 0.0841 0.6414 -0.5711 38600TIP3 H180905 10.913 4.644 1.241 0.0214 0.5236 -0.5410 38600TIP3 H280906 10.903 4.775 1.315 -1.6259 1.4703 -2.3429 38601TIP3 OH280907 7.928 8.032 12.097 -0.8307 -0.1684 0.0392 38601TIP3 H180908 7.902 8.007 12.185 -1.4395 1.1468 0.2624 38601TIP3 H280909 7.874 8.109 12.077 0.2884 0.3915 -0.9359 38602TIP3 OH280910 9.151 6.332 4.248 -0.1055 0.0364 -0.2945 38602TIP3 H180911 9.136 6.293 4.335 1.0083 1.9182 0.8065 38602TIP3 H280912 9.072 6.309 4.198 -0.7045 -1.2357 1.1347 38603TIP3 OH280913 9.789 4.328 0.559 -0.0527 -0.3775 -0.1227 38603TIP3 H180914 9.795 4.245 0.512 1.1756 -1.0084 1.0865 38603TIP3 H280915 9.875 4.369 0.545 -1.1646 1.5330 -2.1053 38604TIP3 OH280916 10.029 2.929 1.493 0.0300 0.0234 0.0623 38604TIP3 H180917 9.995 2.917 1.404 0.4325 -0.5867 -0.0149 38604TIP3 H280918 10.094 2.998 1.485 -0.0235 0.0560 -0.0895 38605TIP3 OH280919 5.268 11.985 9.776 0.0447 0.2088 -0.0509 38605TIP3 H180920 5.244 12.069 9.815 2.4208 0.5543 0.8531 38605TIP3 H280921 5.331 11.947 9.837 0.8222 -1.1226 -1.5953 38606TIP3 OH280922 3.132 9.342 12.511 -0.7089 -0.5924 0.6145 38606TIP3 H180923 3.188 9.265 12.509 0.7227 0.4056 0.5650 38606TIP3 H280924 3.132 9.374 12.421 2.9119 2.2657 1.3768 38607TIP3 OH280925 7.269 12.037 3.162 -0.0487 0.1599 -0.3503 38607TIP3 H180926 7.273 12.060 3.069 1.8819 -3.0786 -1.2560 38607TIP3 H280927 7.299 12.115 3.207 1.1044 1.1439 -2.6336 38608TIP3 OH280928 6.985 7.405 3.406 -0.0810 0.5142 0.0243 38608TIP3 H180929 7.004 7.499 3.409 -2.6848 1.1052 2.4496 38608TIP3 H280930 6.900 7.400 3.362 -0.6141 -0.5291 1.1354 38609TIP3 OH280931 4.987 1.733 3.830 0.2245 0.3664 0.4377 38609TIP3 H180932 4.983 1.740 3.734 -2.2241 1.9045 0.5630 38609TIP3 H280933 5.005 1.640 3.846 -1.4647 -0.3947 -1.5486 38610TIP3 OH280934 8.295 10.681 1.944 -0.5233 -0.1741 0.4832 38610TIP3 H180935 8.201 10.683 1.924 -0.4400 -0.7260 0.0340 38610TIP3 H280936 8.300 10.715 2.034 -1.1929 -0.5236 0.6638 38611TIP3 OH280937 10.022 8.238 12.862 0.1432 0.3675 0.5269 38611TIP3 H180938 10.066 8.164 12.905 -2.1920 -1.5547 -0.2098 38611TIP3 H280939 9.957 8.267 12.926 -1.0950 -0.3502 -0.3605 38612TIP3 OH280940 5.751 5.646 3.327 0.3642 -0.0603 -0.2813 38612TIP3 H180941 5.815 5.706 3.287 0.3270 -0.1416 -0.4622 38612TIP3 H280942 5.713 5.599 3.253 -0.9957 1.0489 -0.3371 38613TIP3 OH280943 9.308 2.443 3.504 0.5147 0.1868 0.4306 38613TIP3 H180944 9.319 2.358 3.546 0.5566 0.1480 0.3413 38613TIP3 H280945 9.310 2.424 3.410 0.8058 0.3193 0.4071 38614TIP3 OH280946 2.243 10.050 2.605 0.4928 -0.2447 -0.0995 38614TIP3 H180947 2.335 10.062 2.581 0.0977 -1.3842 -2.5349 38614TIP3 H280948 2.242 10.053 2.700 3.0661 -0.3306 0.0015 38615TIP3 OH280949 9.129 6.586 14.103 0.5557 0.1255 -0.0174 38615TIP3 H180950 9.085 6.520 14.049 1.0555 -0.0179 -0.2522 38615TIP3 H280951 9.147 6.542 14.186 -0.8486 0.5570 0.5425 38616TIP3 OH280952 8.101 2.928 13.124 0.0899 -0.4674 0.4290 38616TIP3 H180953 8.189 2.890 13.128 -0.8525 -2.8340 0.0961 38616TIP3 H280954 8.111 3.015 13.162 2.0716 -1.6219 2.8053 38617TIP3 OH280955 1.014 8.436 0.308 -0.1680 0.7359 -0.4665 38617TIP3 H180956 0.927 8.429 0.268 -0.4297 -2.5913 0.4776 38617TIP3 H280957 1.071 8.384 0.251 1.3222 2.9321 -1.1225 38618TIP3 OH280958 0.516 1.291 1.341 -0.1800 0.0507 0.0882 38618TIP3 H180959 0.427 1.314 1.368 -0.2514 -1.3299 1.1786 38618TIP3 H280960 0.572 1.352 1.389 -0.3590 -1.8298 2.9039 38619TIP3 OH280961 5.690 10.291 4.170 0.7572 -0.3467 0.0791 38619TIP3 H180962 5.643 10.359 4.219 0.2038 -0.3175 -0.4813 38619TIP3 H280963 5.691 10.216 4.230 0.7356 -0.0758 0.4240 38620TIP3 OH280964 11.100 5.619 14.108 0.1387 -0.1594 -0.3420 38620TIP3 H180965 11.014 5.601 14.147 0.5688 -0.9512 0.2768 38620TIP3 H280966 11.092 5.708 14.074 -0.1988 0.6975 1.7881 38621TIP3 OH280967 8.349 1.617 5.290 0.2756 -0.0883 0.8061 38621TIP3 H180968 8.385 1.668 5.363 1.5303 -0.6468 0.5930 38621TIP3 H280969 8.328 1.532 5.329 -0.0533 -0.0418 0.7368 38622TIP3 OH280970 1.284 2.733 3.671 0.4943 -0.2171 1.0117 38622TIP3 H180971 1.229 2.776 3.605 1.1744 -0.3701 0.3262 38622TIP3 H280972 1.373 2.741 3.636 0.5583 -3.2377 0.2256 38623TIP3 OH280973 11.167 1.330 11.512 -0.1667 -0.6048 -0.1621 38623TIP3 H180974 11.193 1.244 11.545 0.6025 -1.0029 -1.6978 38623TIP3 H280975 11.211 1.337 11.427 2.7044 2.7667 1.3629 38624TIP3 OH280976 9.025 10.827 11.056 -0.0996 0.1109 -0.2089 38624TIP3 H180977 9.002 10.782 10.975 -1.6202 -0.7275 0.6315 38624TIP3 H280978 8.976 10.780 11.124 0.9686 0.9153 1.1693 38625TIP3 OH280979 2.525 11.540 0.117 -0.3745 0.5822 -0.0096 38625TIP3 H180980 2.483 11.456 0.099 0.3334 0.1922 0.1443 38625TIP3 H280981 2.487 11.600 0.053 -1.2701 0.2726 0.2135 38626TIP3 OH280982 11.772 2.111 13.332 -0.0963 -0.0777 -0.2919 38626TIP3 H180983 11.776 2.100 13.237 0.1484 0.2845 -0.3251 38626TIP3 H280984 11.785 2.205 13.346 -0.2360 -0.1137 0.0931 38627TIP3 OH280985 8.717 1.286 9.610 0.5970 0.1392 0.8303 38627TIP3 H180986 8.784 1.218 9.617 0.2227 -0.5504 -1.5048 38627TIP3 H280987 8.634 1.239 9.618 0.3450 0.6778 1.5191 38628TIP3 OH280988 2.902 2.836 4.881 -0.1501 -0.2301 0.0190 38628TIP3 H180989 2.816 2.875 4.863 0.3945 2.3446 2.4125 38628TIP3 H280990 2.887 2.780 4.958 0.1643 -0.4705 -0.0912 38629TIP3 OH280991 10.157 4.720 13.584 0.3433 -0.3164 0.3201 38629TIP3 H180992 10.144 4.676 13.500 -0.6306 -1.1389 0.8885 38629TIP3 H280993 10.223 4.667 13.629 -1.0675 -1.4506 1.1404 38630TIP3 OH280994 9.758 5.646 0.366 -0.1545 0.5927 0.2912 38630TIP3 H180995 9.738 5.738 0.349 1.6344 0.4900 -3.2204 38630TIP3 H280996 9.672 5.605 0.377 -1.1320 2.3039 -0.4123 38631TIP3 OH280997 9.703 2.186 2.864 0.4622 -0.2712 -0.2676 38631TIP3 H180998 9.753 2.132 2.924 -0.0234 0.6517 1.0163 38631TIP3 H280999 9.754 2.186 2.783 1.8341 -0.4555 0.5641 38632TIP3 OH281000 10.971 7.544 14.211 -0.7198 -0.1496 -0.0106 38632TIP3 H181001 10.984 7.538 0.073 0.3672 -0.4002 -0.1573 38632TIP3 H281002 10.916 7.621 14.199 2.7792 2.7169 0.5704 38633TIP3 OH281003 11.849 4.593 0.717 -0.2418 0.2577 0.0631 38633TIP3 H181004 11.911 4.529 0.749 -0.1628 0.3382 0.0728 38633TIP3 H281005 11.815 4.555 0.635 2.8592 1.9533 -2.2431 38634TIP3 OH281006 0.330 0.274 2.319 -0.3918 0.2744 -0.1439 38634TIP3 H181007 0.328 0.179 2.329 0.8161 0.0684 -1.4070 38634TIP3 H281008 0.241 0.298 2.292 -0.2571 -0.7722 -1.6506 38635TIP3 OH281009 4.619 2.023 3.368 -0.1258 0.7212 0.9012 38635TIP3 H181010 4.541 1.971 3.350 -0.0902 1.1114 -0.4590 38635TIP3 H281011 4.642 2.063 3.284 0.9659 1.4005 1.4946 38636TIP3 OH281012 9.873 8.335 1.274 0.0390 -0.2570 -0.3882 38636TIP3 H181013 9.888 8.252 1.319 1.6866 0.0778 -0.2623 38636TIP3 H281014 9.960 8.364 1.247 -0.3112 2.0364 0.6792 38637TIP3 OH281015 10.923 11.996 3.081 0.1882 -0.1795 -0.2514 38637TIP3 H181016 10.907 12.091 3.083 1.2006 0.0314 -1.0768 38637TIP3 H281017 11.016 11.988 3.061 0.1610 -1.3587 0.0207 38638TIP3 OH281018 8.783 0.087 4.577 -0.4596 -0.5075 -0.5274 38638TIP3 H181019 8.725 0.036 4.633 -0.2908 -2.3036 -1.8674 38638TIP3 H281020 8.725 0.150 4.534 -1.0889 -1.0195 -0.4473 38639TIP3 OH281021 12.106 12.236 4.095 0.1500 -0.8592 0.3947 38639TIP3 H181022 12.069 12.158 4.136 0.5451 -0.8704 0.7321 38639TIP3 H281023 12.090 12.224 4.001 4.4196 -3.6666 -0.2459 38640TIP3 OH281024 0.614 7.306 14.096 -0.5759 0.3096 -0.0394 38640TIP3 H181025 0.577 7.263 14.174 0.5272 -0.6915 -0.0373 38640TIP3 H281026 0.563 7.270 14.023 -1.2354 0.8266 0.1463 38641TIP3 OH281027 4.919 7.627 0.212 -0.4859 -1.0964 0.0309 38641TIP3 H181028 4.897 7.603 0.122 1.4301 -1.5673 -0.3605 38641TIP3 H281029 4.894 7.551 0.264 -1.4625 -0.8799 -0.1041 38642TIP3 OH281030 4.539 7.173 9.569 0.7557 -0.2135 -0.3243 38642TIP3 H181031 4.567 7.252 9.614 -0.8887 -0.1193 0.6455 38642TIP3 H281032 4.620 7.130 9.541 1.7135 1.1581 0.2540 38643TIP3 OH281033 5.358 4.751 4.202 0.5714 -0.0071 0.5196 38643TIP3 H181034 5.281 4.798 4.169 -0.0838 -1.4048 -0.0028 38643TIP3 H281035 5.322 4.680 4.255 1.5412 -0.0462 1.1513 38644TIP3 OH281036 7.637 0.026 11.441 0.5232 0.2518 0.8055 38644TIP3 H181037 7.692 0.083 11.495 0.6588 -0.6309 1.6357 38644TIP3 H281038 7.666 12.198 11.463 0.0603 -0.1532 -0.1749 38645TIP3 OH281039 5.074 11.468 11.168 0.1311 -0.0693 -0.5696 38645TIP3 H181040 5.023 11.445 11.246 -0.8060 0.7388 -0.9348 38645TIP3 H281041 5.025 11.539 11.126 1.6646 0.8897 -0.8235 38646TIP3 OH281042 3.843 1.979 0.426 -0.4058 -0.2931 -0.2189 38646TIP3 H181043 3.799 1.894 0.437 0.2663 -0.5502 0.5466 38646TIP3 H281044 3.918 1.960 0.370 0.4018 -0.4484 0.8855 38647TIP3 OH281045 3.858 5.079 13.862 -0.0342 -0.9214 -0.1203 38647TIP3 H181046 3.822 5.077 13.951 -1.9409 -1.6365 -0.8334 38647TIP3 H281047 3.869 4.987 13.839 -1.9382 -0.8978 -1.4380 38648TIP3 OH281048 9.614 8.777 13.114 0.1606 0.2422 0.0006 38648TIP3 H181049 9.525 8.812 13.123 -0.5382 -0.8081 -2.1999 38648TIP3 H281050 9.668 8.852 13.091 -0.6162 0.5004 -0.9928 38649TIP3 OH281051 7.480 1.879 0.426 -0.0286 -0.2800 0.0272 38649TIP3 H181052 7.524 1.915 0.349 -2.7952 1.4517 -0.8862 38649TIP3 H281053 7.439 1.798 0.395 2.4430 -1.9863 0.9205 38650TIP3 OH281054 0.730 2.462 9.951 0.3369 0.0543 -0.1430 38650TIP3 H181055 0.689 2.543 9.981 0.0747 -0.0289 -0.2731 38650TIP3 H281056 0.682 2.392 9.995 1.8384 0.0129 1.5282 38651TIP3 OH281057 5.567 9.152 12.637 -0.3918 -0.1790 0.0576 38651TIP3 H181058 5.478 9.186 12.622 -0.9430 -0.5604 2.1358 38651TIP3 H281059 5.566 9.064 12.600 -0.1154 0.6439 -2.0189 38652TIP3 OH281060 1.362 5.651 2.379 -0.1889 -0.1599 0.4824 38652TIP3 H181061 1.454 5.670 2.359 -0.5536 0.3595 -0.7804 38652TIP3 H281062 1.328 5.734 2.413 -0.4605 -0.0305 -0.0968 38653TIP3 OH281063 9.116 7.993 1.967 0.0657 -0.3163 0.0019 38653TIP3 H181064 9.078 7.938 2.035 -2.0613 1.9395 0.7813 38653TIP3 H281065 9.176 8.051 2.014 -1.4031 1.2454 0.0592 38654TIP3 OH281066 4.545 12.206 9.919 -0.2456 -1.5022 0.6627 38654TIP3 H181067 4.483 12.192 9.847 -0.6511 1.3718 0.2951 38654TIP3 H281068 4.492 12.249 9.986 1.0188 -0.1711 0.8620 38655TIP3 OH281069 8.234 9.797 2.323 -0.0536 -0.0125 -0.4658 38655TIP3 H181070 8.284 9.850 2.385 1.9457 -1.6980 -0.5333 38655TIP3 H281071 8.231 9.850 2.243 1.0997 0.3961 -0.2531 38656TIP3 OH281072 1.316 8.179 11.733 -0.3577 -0.2900 -0.6124 38656TIP3 H181073 1.402 8.159 11.769 -0.3196 -1.1317 -1.1399 38656TIP3 H281074 1.331 8.251 11.672 -0.1393 0.0034 -0.2133 38657TIP3 OH281075 10.310 7.378 11.948 0.1678 -0.0758 0.2641 38657TIP3 H181076 10.306 7.306 11.885 0.1005 0.6376 -0.5622 38657TIP3 H281077 10.317 7.335 12.033 0.3803 -1.0529 -0.2358 38658TIP3 OH281078 7.631 1.131 9.481 0.1870 0.1043 0.6439 38658TIP3 H181079 7.618 1.142 9.387 1.2090 0.6844 0.5497 38658TIP3 H281080 7.603 1.042 9.500 0.8436 -0.3330 -0.3938 38659TIP3 OH281081 8.989 4.516 1.485 -0.0627 0.1018 -0.1437 38659TIP3 H181082 9.063 4.504 1.544 2.3451 2.9103 -2.3332 38659TIP3 H281083 8.956 4.427 1.470 2.5695 -1.2186 1.2349 38660TIP3 OH281084 9.421 8.587 10.287 0.4793 1.0760 0.0268 38660TIP3 H181085 9.483 8.596 10.214 0.4368 3.1166 0.1886 38660TIP3 H281086 9.337 8.572 10.244 1.0333 -2.0965 -0.1881 38661TIP3 OH281087 11.084 3.780 9.946 0.1150 0.1993 -0.5047 38661TIP3 H181088 10.996 3.761 9.912 0.0094 0.7484 -0.5510 38661TIP3 H281089 11.085 3.740 10.033 0.4786 -1.4452 -1.2341 38662TIP3 OH281090 0.205 2.514 1.725 -0.1111 -0.2222 0.1339 38662TIP3 H181091 0.211 2.430 1.771 0.9245 -0.4202 -0.3395 38662TIP3 H281092 0.208 2.580 1.794 -1.5636 -0.5748 0.5625 38663TIP3 OH281093 1.356 0.938 1.299 -0.0597 -0.4321 0.4692 38663TIP3 H181094 1.408 0.858 1.291 0.4204 0.0245 -1.2900 38663TIP3 H281095 1.305 0.925 1.379 0.8849 -1.9764 0.8596 38664TIP3 OH281096 4.339 11.295 11.489 0.0823 0.7367 -0.2592 38664TIP3 H181097 4.313 11.345 11.412 1.7612 1.3112 -0.4878 38664TIP3 H281098 4.434 11.307 11.495 0.2605 -0.8533 0.7981 38665TIP3 OH281099 2.421 6.347 12.677 -0.6432 0.3553 -0.5862 38665TIP3 H181100 2.455 6.408 12.612 -1.7604 2.2908 0.5457 38665TIP3 H281101 2.482 6.352 12.750 -0.0134 -0.9479 -0.9879 38666TIP3 OH281102 6.344 0.586 2.547 0.3607 -0.1703 -0.4562 38666TIP3 H181103 6.384 0.648 2.609 -0.7768 2.5098 -2.1825 38666TIP3 H281104 6.417 0.551 2.497 1.0297 0.0763 0.3282 38667TIP3 OH281105 7.675 3.054 12.620 0.4023 0.4086 -0.4984 38667TIP3 H181106 7.695 3.018 12.533 -0.0657 0.5563 -0.6703 38667TIP3 H281107 7.747 3.115 12.637 -0.0479 1.1777 -1.2539 38668TIP3 OH281108 10.785 11.967 13.138 0.5738 0.2943 -0.6197 38668TIP3 H181109 10.798 12.036 13.202 0.6877 1.0087 -1.3980 38668TIP3 H281110 10.799 11.886 13.187 0.1195 0.8037 0.3776 38669TIP3 OH281111 10.518 8.738 2.362 -0.2057 0.4068 -0.1484 38669TIP3 H181112 10.548 8.707 2.447 0.0594 0.8538 -0.0735 38669TIP3 H281113 10.518 8.834 2.370 -2.0737 0.4269 -0.0008 38670TIP3 OH281114 9.678 1.353 0.777 0.4295 -0.3784 0.1693 38670TIP3 H181115 9.756 1.314 0.818 0.3534 0.0102 0.6850 38670TIP3 H281116 9.712 1.427 0.727 0.2956 0.2754 1.0416 38671TIP3 OH281117 2.348 3.960 11.387 -0.3033 -0.7069 -0.0727 38671TIP3 H181118 2.380 3.919 11.468 -1.4712 -1.2817 0.1249 38671TIP3 H281119 2.267 3.913 11.367 0.3803 -1.1203 -2.0352 38672TIP3 OH281120 2.033 10.276 10.199 0.0761 -0.4743 -0.2291 38672TIP3 H181121 1.971 10.348 10.193 1.5952 0.8307 -0.8132 38672TIP3 H281122 2.101 10.296 10.135 0.9967 -1.9803 0.2051 38673TIP3 OH281123 10.752 11.394 3.645 0.2809 -0.0236 -0.0052 38673TIP3 H181124 10.773 11.486 3.658 -1.6504 0.1236 3.1105 38673TIP3 H281125 10.658 11.393 3.627 0.1063 -1.3880 0.8337 38674TIP3 OH281126 0.683 11.121 10.224 -0.2429 -0.5913 0.2529 38674TIP3 H181127 0.619 11.072 10.172 -1.3592 0.5154 0.5354 38674TIP3 H281128 0.741 11.162 10.160 -0.8345 -0.2571 -0.0698 38675TIP3 OH281129 3.302 8.195 13.985 0.0128 0.1839 -0.0585 38675TIP3 H181130 3.219 8.221 14.026 -0.3004 -0.7625 -0.0658 38675TIP3 H281131 3.278 8.174 13.895 0.5409 1.3709 -0.4956 38676TIP3 OH281132 9.635 4.668 14.077 -0.2122 0.1688 -0.1164 38676TIP3 H181133 9.668 4.739 14.021 -0.2044 0.9688 0.8639 38676TIP3 H281134 9.665 4.588 14.035 2.4321 0.8273 0.3477 38677TIP3 OH281135 12.225 1.548 10.623 -0.1471 0.2187 -0.0667 38677TIP3 H181136 12.153 1.489 10.599 -1.4656 0.5837 2.5673 38677TIP3 H281137 12.186 1.635 10.621 0.2027 0.4292 1.3707 38678TIP3 OH281138 9.356 3.599 0.798 -0.0526 -0.0798 -0.1469 38678TIP3 H181139 9.261 3.610 0.787 -0.6456 -0.2967 3.4897 38678TIP3 H281140 9.392 3.618 0.712 -3.0415 4.0610 -0.7929 38679TIP3 OH281141 5.428 8.896 9.806 -0.2878 0.1855 0.2019 38679TIP3 H181142 5.472 8.811 9.814 -0.2422 0.1957 0.0708 38679TIP3 H281143 5.427 8.913 9.711 -0.4517 0.2487 0.2160 38680TIP3 OH281144 0.991 0.781 2.639 -0.1098 0.1947 0.8358 38680TIP3 H181145 1.037 0.833 2.573 -0.7209 0.4261 0.5861 38680TIP3 H281146 0.963 0.845 2.705 0.0271 0.0406 1.0432 38681TIP3 OH281147 0.369 6.378 10.600 -0.5370 0.2996 0.3951 38681TIP3 H181148 0.347 6.418 10.516 -0.3805 0.8743 0.6217 38681TIP3 H281149 0.303 6.310 10.612 -0.9009 0.5886 0.0690 38682TIP3 OH281150 1.163 10.684 11.440 0.0841 0.2622 0.1237 38682TIP3 H181151 1.203 10.771 11.440 0.5865 0.0354 -0.3929 38682TIP3 H281152 1.136 10.670 11.350 0.3799 -0.2850 0.1178 38683TIP3 OH281153 4.758 0.190 0.781 0.0479 -0.1876 0.0303 38683TIP3 H181154 4.809 0.147 0.849 0.6562 -0.9446 -0.8864 38683TIP3 H281155 4.672 0.146 0.784 -0.7136 1.2981 1.7789 38684TIP3 OH281156 3.104 6.063 11.092 -0.5876 0.1260 -0.2917 38684TIP3 H181157 3.086 6.154 11.069 3.1226 0.8776 -0.8011 38684TIP3 H281158 3.047 6.012 11.035 -1.2578 2.1176 -1.4887 38685TIP3 OH281159 11.209 5.603 1.633 0.2723 -0.4163 0.0563 38685TIP3 H181160 11.150 5.576 1.704 2.1746 0.4877 2.0719 38685TIP3 H281161 11.243 5.521 1.599 -0.5290 -0.8623 0.2825 38686TIP3 OH281162 11.494 6.241 12.073 0.6327 -0.4142 0.2226 38686TIP3 H181163 11.511 6.334 12.087 1.9172 -0.4704 -0.7176 38686TIP3 H281164 11.487 6.204 12.161 -2.5986 0.9598 0.6690 38687TIP3 OH281165 3.960 2.668 1.796 -0.0688 0.3456 0.3456 38687TIP3 H181166 3.894 2.606 1.767 0.3310 0.2438 -0.3749 38687TIP3 H281167 3.929 2.753 1.765 0.5441 0.1905 -0.7707 38688TIP3 OH281168 9.338 1.764 0.854 -0.2521 -0.0806 0.4257 38688TIP3 H181169 9.407 1.716 0.902 -0.3781 0.9182 1.6697 38688TIP3 H281170 9.267 1.701 0.846 0.3738 -0.7649 0.1625 38689TIP3 OH281171 9.042 8.465 3.860 -0.0872 -0.7929 0.2590 38689TIP3 H181172 9.114 8.447 3.921 0.3999 -0.4373 -0.2034 38689TIP3 H281173 9.079 8.526 3.796 -0.1589 -2.2247 -1.2164 38690TIP3 OH281174 8.047 7.871 10.650 -0.1379 0.3535 -0.0705 38690TIP3 H181175 8.103 7.823 10.588 0.4396 -1.6990 1.8991 38690TIP3 H281176 7.994 7.803 10.692 0.5276 1.3797 2.6850 38691TIP3 OH281177 6.145 5.718 10.650 -0.4033 0.3071 -0.0866 38691TIP3 H181178 6.185 5.631 10.656 0.2515 0.6570 0.9249 38691TIP3 H281179 6.156 5.743 10.558 1.0135 0.0600 -0.0084 38692TIP3 OH281180 4.662 8.728 12.521 -0.2405 0.2282 -0.4067 38692TIP3 H181181 4.626 8.639 12.523 0.6523 -0.1625 -1.0129 38692TIP3 H281182 4.706 8.738 12.606 -1.0190 0.3900 -0.0176 38693TIP3 OH281183 8.286 10.437 10.934 0.5811 -0.2053 -0.3441 38693TIP3 H181184 8.262 10.472 11.020 -0.3059 -0.5575 -0.4399 38693TIP3 H281185 8.340 10.506 10.894 -1.2479 1.1609 -0.6035 38694TIP3 OH281186 2.755 3.896 9.965 -0.1295 0.3383 -0.0322 38694TIP3 H181187 2.679 3.950 9.984 0.0597 0.6713 -0.2144 38694TIP3 H281188 2.770 3.846 10.046 0.3100 1.3097 0.5078 38695TIP3 OH281189 8.065 0.220 8.713 -0.3776 -0.3824 -0.4254 38695TIP3 H181190 7.995 0.243 8.653 -1.5624 -0.8124 0.7430 38695TIP3 H281191 8.113 0.151 8.668 -1.0078 -0.4349 -1.0378 38696TIP3 OH281192 1.993 8.277 9.593 0.8356 0.3988 -0.0390 38696TIP3 H181193 1.960 8.224 9.666 1.5227 -1.0644 -0.7340 38696TIP3 H281194 2.087 8.262 9.593 1.0036 1.3703 -0.4894 38697TIP3 OH281195 8.337 9.779 12.390 0.1634 -0.1046 -0.4525 38697TIP3 H181196 8.413 9.836 12.387 -0.7279 1.3128 1.4422 38697TIP3 H281197 8.372 9.691 12.377 2.1419 0.4869 0.5216 38698TIP3 OH281198 0.175 2.625 9.945 -0.3971 0.1080 0.2843 38698TIP3 H181199 0.245 2.561 9.959 -1.0945 -0.3882 1.7383 38698TIP3 H281200 0.216 2.710 9.964 0.0086 -0.1060 0.3841 38699TIP3 OH281201 6.082 10.714 11.150 -0.0743 0.6030 -0.5633 38699TIP3 H181202 6.031 10.795 11.151 -4.0192 -1.6227 -1.4735 38699TIP3 H281203 6.104 10.698 11.242 -1.4148 1.4428 -0.0788 38700TIP3 OH281204 4.770 11.939 12.096 0.2596 -0.0572 0.3629 38700TIP3 H181205 4.712 11.873 12.133 -0.4091 -0.0472 -0.6300 38700TIP3 H281206 4.715 11.989 12.036 0.8049 1.2880 0.9494 38701TIP3 OH281207 10.374 8.412 1.056 -0.2317 0.0940 -0.7164 38701TIP3 H181208 10.462 8.420 1.018 0.9166 -4.0240 0.4812 38701TIP3 H281209 10.366 8.488 1.113 2.2131 1.0321 -1.4825 38702TIP3 OH281210 2.880 0.335 12.805 0.2018 -0.5181 0.3830 38702TIP3 H181211 2.842 0.418 12.776 0.7803 0.8817 3.2489 38702TIP3 H281212 2.971 0.338 12.775 0.4270 0.2748 1.0979 38703TIP3 OH281213 8.770 2.274 10.792 -0.3828 0.5450 0.2958 38703TIP3 H181214 8.809 2.250 10.708 -3.7495 0.8471 -1.5300 38703TIP3 H281215 8.820 2.351 10.821 1.0732 0.2132 -1.2377 38704TIP3 OH281216 7.231 5.189 13.427 -0.1239 -0.5316 -0.6265 38704TIP3 H181217 7.171 5.245 13.476 -0.9722 -0.8294 -1.3124 38704TIP3 H281218 7.298 5.249 13.393 1.0996 -0.4370 1.7318 38705TIP3 OH281219 1.827 9.146 12.432 -0.2593 -0.2147 0.2499 38705TIP3 H181220 1.813 9.108 12.346 0.9234 -1.8845 0.7630 38705TIP3 H281221 1.870 9.230 12.414 0.4262 -0.7668 -0.7619 38706TIP3 OH281222 2.679 1.275 12.583 0.5643 -0.4569 0.1576 38706TIP3 H181223 2.638 1.348 12.629 -1.0684 -0.7317 -0.7619 38706TIP3 H281224 2.699 1.311 12.496 0.8736 -0.7620 0.1028 38707TIP3 OH281225 7.212 1.060 1.062 0.1890 0.3783 0.2590 38707TIP3 H181226 7.255 1.029 1.142 0.9458 0.6271 -0.0480 38707TIP3 H281227 7.158 0.986 1.034 -0.6439 0.5251 1.3858 38708TIP3 OH281228 9.378 4.179 13.496 0.0271 -0.2923 -0.2364 38708TIP3 H181229 9.384 4.094 13.451 0.6104 -0.7541 0.6853 38708TIP3 H281230 9.327 4.234 13.436 1.3155 -0.6797 -1.7492 38709TIP3 OH281231 12.204 5.021 12.320 0.0477 0.0393 0.4739 38709TIP3 H181232 12.140 4.954 12.294 0.8685 -0.4550 -0.3607 38709TIP3 H281233 12.183 5.097 12.266 0.3573 -0.2413 -0.0587 38710TIP3 OH281234 9.769 12.224 13.321 -0.2083 0.0711 0.3200 38710TIP3 H181235 9.697 12.166 13.343 -0.9911 0.9432 0.1100 38710TIP3 H281236 9.737 0.014 13.247 -0.0829 1.7491 1.3833 38711TIP3 OH281237 8.130 7.729 12.612 -0.4788 0.4085 -0.2059 38711TIP3 H181238 8.146 7.712 12.520 -0.7200 -1.2535 0.0224 38711TIP3 H281239 8.175 7.812 12.630 0.4471 0.2209 -1.5630 38712TIP3 OH281240 2.575 3.219 12.406 -0.2747 -0.3114 -0.4149 38712TIP3 H181241 2.604 3.185 12.322 0.4920 -0.6223 -0.0391 38712TIP3 H281242 2.634 3.293 12.424 -0.1196 -0.5427 0.0597 38713TIP3 OH281243 4.915 5.033 14.144 0.5335 0.0659 0.3095 38713TIP3 H181244 4.966 5.025 14.224 0.4592 1.1300 0.4748 38713TIP3 H281245 4.930 4.950 14.098 1.3711 -0.1574 0.9562 38714TIP3 OH281246 11.878 1.983 13.655 -0.0169 -0.2156 0.1162 38714TIP3 H181247 11.816 1.956 13.588 0.9772 0.1720 -1.0038 38714TIP3 H281248 11.881 1.910 13.717 -0.4220 -0.8993 -0.6574 38715TIP3 OH281249 9.021 11.112 11.586 -0.6155 0.2847 -0.1132 38715TIP3 H181250 9.063 11.165 11.518 0.6832 0.5548 0.8646 38715TIP3 H281251 8.981 11.176 11.644 0.8095 0.2387 0.9755 38716TIP3 OH281252 7.836 0.507 0.741 0.2003 0.2851 0.3587 38716TIP3 H181253 7.866 0.573 0.805 0.2350 0.3665 0.2579 38716TIP3 H281254 7.755 0.473 0.780 -0.0048 0.6348 0.2451 38717TIP3 OH281255 12.147 3.209 4.335 0.0823 0.0538 -0.0327 38717TIP3 H181256 12.195 3.224 4.417 0.5164 -0.7413 -0.1378 38717TIP3 H281257 12.213 3.178 4.273 -0.6242 -1.4667 -0.0630 38718TIP3 OH281258 2.840 2.207 12.414 0.5850 -0.6994 -0.3102 38718TIP3 H181259 2.865 2.282 12.360 -0.7039 0.1366 0.2093 38718TIP3 H281260 2.905 2.206 12.484 1.2233 -0.7152 -0.8921 38719TIP3 OH281261 11.724 3.470 10.389 -0.5609 -0.1724 -0.3075 38719TIP3 H181262 11.652 3.459 10.328 0.0344 -1.2046 -0.8387 38719TIP3 H281263 11.747 3.381 10.416 -0.2103 0.2098 0.7104 38720TIP3 OH281264 6.444 8.039 11.821 0.5356 0.2033 -0.7047 38720TIP3 H181265 6.533 8.031 11.785 -0.0005 -1.3366 -1.8247 38720TIP3 H281266 6.399 8.096 11.759 0.6032 0.5482 -0.4346 38721TIP3 OH281267 9.662 10.860 10.374 0.2871 -0.0321 -0.1920 38721TIP3 H181268 9.685 10.843 10.465 -0.3500 -0.2984 -0.0770 38721TIP3 H281269 9.569 10.839 10.368 -0.5712 3.1825 -0.0980 38722TIP3 OH281270 11.843 3.766 11.515 -0.8080 -0.7063 0.0255 38722TIP3 H181271 11.883 3.848 11.485 -2.0078 -0.3545 -0.6862 38722TIP3 H281272 11.913 3.720 11.560 0.3699 -0.0877 -1.1245 38723TIP3 OH281273 8.504 5.694 11.741 -0.0501 -0.1824 1.1442 38723TIP3 H181274 8.436 5.753 11.707 -0.8821 -0.3879 2.3836 38723TIP3 H281275 8.561 5.751 11.793 2.6128 0.6074 -2.2547 38724TIP3 OH281276 2.461 10.166 3.743 0.0727 -0.0251 0.0987 38724TIP3 H181277 2.506 10.082 3.743 -0.1203 -0.1370 0.6337 38724TIP3 H281278 2.393 10.156 3.810 1.7772 1.4622 2.1644 38725TIP3 OH281279 9.026 11.792 13.774 -0.3974 0.0314 0.2451 38725TIP3 H181280 9.085 11.853 13.729 2.2339 -2.0652 0.6394 38725TIP3 H281281 9.057 11.792 13.864 -0.3313 -1.8977 0.2445 38726TIP3 OH281282 10.078 7.981 9.453 0.1959 0.0861 0.0442 38726TIP3 H181283 10.090 8.007 9.362 -0.9347 0.5071 -0.0011 38726TIP3 H281284 10.156 8.013 9.498 1.4370 -1.3154 -0.9908 38727TIP3 OH281285 0.345 0.221 9.683 0.3085 0.0195 -0.2231 38727TIP3 H181286 0.270 0.268 9.720 0.4264 0.3036 -0.3397 38727TIP3 H281287 0.370 0.272 9.606 0.3393 -0.3241 -0.4429 38728TIP3 OH281288 7.765 6.283 12.500 0.2053 0.3534 -0.2311 38728TIP3 H181289 7.686 6.241 12.534 0.6733 -1.4045 -1.1535 38728TIP3 H281290 7.801 6.331 12.574 -1.2843 0.5009 0.4198 38729TIP3 OH281291 1.147 5.960 2.743 -0.2221 0.4236 -0.8090 38729TIP3 H181292 1.052 5.965 2.748 -0.1930 1.4898 -1.1586 38729TIP3 H281293 1.167 5.869 2.765 -1.3492 0.0704 -1.1608 38730TIP3 OH281294 4.965 1.970 3.980 0.2487 0.8049 0.1110 38730TIP3 H181295 4.870 1.962 3.980 0.0433 2.5096 2.1116 38730TIP3 H281296 4.996 1.891 3.936 -2.0726 0.3381 -0.8159 38731TIP3 OH281297 0.867 5.320 2.323 -0.5417 -0.0421 -0.0759 38731TIP3 H181298 0.843 5.281 2.238 -0.4830 0.0375 -0.1293 38731TIP3 H281299 0.799 5.290 2.383 -0.6819 0.0450 -0.1899 38732TIP3 OH281300 4.176 2.827 11.963 -0.1502 0.3540 -0.1336 38732TIP3 H181301 4.153 2.891 12.030 -0.5929 -1.2217 1.3100 38732TIP3 H281302 4.158 2.871 11.881 -2.6023 1.3497 0.8303 38733TIP3 OH281303 4.241 8.365 2.695 0.5865 -0.3567 -0.1324 38733TIP3 H181304 4.255 8.320 2.612 -0.2932 0.0460 -0.5159 38733TIP3 H281305 4.149 8.349 2.716 -0.3120 2.6546 -1.1880 38734TIP3 OH281306 10.776 3.808 2.120 0.6004 -0.2550 -0.4776 38734TIP3 H181307 10.744 3.891 2.156 0.6080 0.0044 -1.0563 38734TIP3 H281308 10.699 3.752 2.119 0.4931 -0.1091 -0.4994 38735TIP3 OH281309 5.518 11.566 12.945 0.6609 -0.5521 -0.0585 38735TIP3 H181310 5.463 11.528 12.877 0.7675 0.8168 -0.9482 38735TIP3 H281311 5.561 11.491 12.987 0.3254 -1.4319 -1.2574 38736TIP3 OH281312 9.198 4.465 1.639 0.3514 -0.0650 -0.2193 38736TIP3 H181313 9.224 4.431 1.724 -1.2963 -0.2003 0.2629 38736TIP3 H281314 9.248 4.413 1.576 -1.0256 -2.4716 0.5385 38737TIP3 OH281315 7.762 11.648 9.344 -0.7140 -0.3362 0.1058 38737TIP3 H181316 7.714 11.653 9.261 -1.1091 -1.4766 0.2422 38737TIP3 H281317 7.834 11.710 9.334 -1.9191 1.0449 -0.2970 38738TIP3 OH281318 3.757 2.195 10.693 0.0574 0.1739 -0.3399 38738TIP3 H181319 3.782 2.104 10.712 -4.2674 -1.3037 -0.6344 38738TIP3 H281320 3.697 2.218 10.764 -0.9897 1.8027 -1.6824 38739TIP3 OH281321 6.428 4.498 3.062 -0.0781 0.1861 0.2890 38739TIP3 H181322 6.431 4.512 2.967 -0.9374 -0.0298 0.2152 38739TIP3 H281323 6.383 4.575 3.097 2.2367 1.3706 0.8054 38740TIP3 OH281324 5.342 4.257 12.022 0.1822 0.4718 -0.0289 38740TIP3 H181325 5.337 4.284 12.113 1.1124 -1.0863 0.5263 38740TIP3 H281326 5.253 4.267 11.988 -0.1176 1.2934 0.9648 38741TIP3 OH281327 1.005 7.438 2.755 0.7800 -0.5569 -0.0916 38741TIP3 H181328 1.048 7.396 2.680 2.1279 0.0645 0.2991 38741TIP3 H281329 0.929 7.483 2.717 0.6493 -1.3817 -0.8567 38742TIP3 OH281330 7.371 8.664 10.882 -0.4725 -0.0090 -0.6295 38742TIP3 H181331 7.314 8.594 10.915 -0.5642 -0.2606 -1.2984 38742TIP3 H281332 7.401 8.710 10.961 -0.0557 -1.0715 -0.1551 38743TIP3 OH281333 2.893 4.107 4.060 0.6362 0.1668 -0.1056 38743TIP3 H181334 2.973 4.106 4.007 -1.0547 -2.1249 -2.9865 38743TIP3 H281335 2.837 4.172 4.017 -0.3721 -0.9613 -0.5574 38744TIP3 OH281336 8.654 4.545 10.516 -0.2716 0.2966 -0.4139 38744TIP3 H181337 8.586 4.483 10.543 -1.3669 0.8045 -1.8885 38744TIP3 H281338 8.650 4.615 10.581 -1.0615 0.2459 -0.4047 38745TIP3 OH281339 7.498 0.834 11.622 -0.1066 -0.2596 0.4250 38745TIP3 H181340 7.475 0.863 11.710 1.8325 0.1946 0.8259 38745TIP3 H281341 7.504 0.739 11.628 0.4589 -0.1962 0.9076 38746TIP3 OH281342 2.392 2.412 10.231 -0.0148 0.1256 -0.1849 38746TIP3 H181343 2.323 2.478 10.219 -0.0385 -0.1956 -2.3640 38746TIP3 H281344 2.447 2.422 10.153 0.5696 -1.7256 -0.0410 38747TIP3 OH281345 7.917 0.437 13.778 -0.1492 -0.7148 -0.0816 38747TIP3 H181346 7.897 0.516 13.728 -2.3311 -1.7075 -0.9239 38747TIP3 H281347 8.006 0.412 13.751 0.6343 1.4750 0.3196 38748TIP3 OH281348 11.689 9.051 11.911 -0.2521 0.3052 -0.6667 38748TIP3 H181349 11.647 9.068 11.826 -1.9446 -1.8927 -0.3514 38748TIP3 H281350 11.617 9.023 11.968 1.1951 -0.4363 0.8724 38749TIP3 OH281351 5.464 1.665 9.178 0.5377 0.2842 -0.1444 38749TIP3 H181352 5.438 1.612 9.102 0.6965 -1.8021 1.1647 38749TIP3 H281353 5.441 1.755 9.154 -3.3770 -0.7377 -1.0352 38750TIP3 OH281354 8.942 8.617 9.918 -0.2368 -0.0736 0.3170 38750TIP3 H181355 8.890 8.595 9.996 -1.4112 1.8055 0.1253 38750TIP3 H281356 8.979 8.703 9.937 -0.2464 0.2556 -1.0452 38751TIP3 OH281357 4.957 4.872 2.275 0.0117 -0.1639 0.1664 38751TIP3 H181358 4.864 4.884 2.294 -0.0071 0.7788 -0.4694 38751TIP3 H281359 4.988 4.959 2.249 1.4463 -0.0824 1.8937 38752TIP3 OH281360 11.828 4.026 11.399 -0.3473 0.3924 0.7920 38752TIP3 H181361 11.737 4.001 11.382 -0.4339 0.1348 1.5960 38752TIP3 H281362 11.841 4.106 11.348 -0.7119 -0.1337 -0.1341 38753TIP3 OH281363 7.761 6.924 0.660 -0.0635 -0.6427 -0.3451 38753TIP3 H181364 7.845 6.933 0.615 -0.0404 -1.7854 -0.5639 38753TIP3 H281365 7.744 7.010 0.698 1.2483 -0.4229 -0.2260 38754TIP3 OH281366 4.867 8.138 9.940 0.7912 -0.2280 0.1564 38754TIP3 H181367 4.894 8.058 9.986 1.6940 -0.4737 -0.7589 38754TIP3 H281368 4.806 8.181 10.000 0.0540 -1.7473 0.5599 38755TIP3 OH281369 0.402 11.545 9.744 0.3073 -0.5905 -0.0979 38755TIP3 H181370 0.353 11.469 9.777 -0.5553 0.3924 1.0036 38755TIP3 H281371 0.475 11.508 9.695 -0.6304 -2.1243 -0.4006 38756TIP3 OH281372 4.133 5.937 10.546 0.0113 0.4436 -0.4539 38756TIP3 H181373 4.156 5.902 10.460 -0.2109 0.6716 -0.6065 38756TIP3 H281374 4.180 5.881 10.608 0.3564 0.4234 -0.7320 38757TIP3 OH281375 0.891 11.291 3.545 -0.6974 0.2366 -0.7564 38757TIP3 H181376 0.909 11.259 3.457 -1.1020 -1.1206 -0.3622 38757TIP3 H281377 0.976 11.320 3.578 -0.6714 1.5273 -1.8654 38758TIP3 OH281378 8.422 10.838 0.511 0.0221 -0.7288 0.0077 38758TIP3 H181379 8.361 10.774 0.548 0.0145 -0.5031 0.3868 38758TIP3 H281380 8.427 10.815 0.418 -0.8258 -0.6010 -0.0762 38759TIP3 OH281381 8.960 8.434 9.580 0.2904 -0.5208 0.3985 38759TIP3 H181382 8.943 8.464 9.491 0.8477 -1.4854 -0.0554 38759TIP3 H281383 9.013 8.504 9.620 -0.2041 0.0429 0.0713 38760TIP3 OH281384 4.409 2.408 10.629 0.6041 0.6602 -0.8900 38760TIP3 H181385 4.327 2.447 10.661 0.2976 -1.4812 1.1669 38760TIP3 H281386 4.383 2.362 10.549 -0.6818 -1.3379 0.5596 38761TIP3 OH281387 12.249 11.507 5.095 -0.3677 0.4030 -0.8648 38761TIP3 H181388 12.161 11.468 5.096 -0.1773 -0.0804 -1.9036 38761TIP3 H281389 0.012 11.513 5.187 -0.5342 -1.6568 -0.6538 38762TIP3 OH281390 4.381 5.621 11.917 0.7895 0.2971 -0.3757 38762TIP3 H181391 4.300 5.637 11.967 1.3215 -1.3049 1.1085 38762TIP3 H281392 4.353 5.624 11.826 -1.1056 -0.8052 0.0990 38763TIP3 OH281393 6.048 10.872 9.679 0.3971 0.0897 -0.1494 38763TIP3 H181394 6.094 10.937 9.732 -0.7676 -0.1139 1.1651 38763TIP3 H281395 6.118 10.818 9.641 1.2880 0.8265 0.4160 38764TIP3 OH281396 1.202 0.298 10.211 0.3183 0.1537 0.1429 38764TIP3 H181397 1.211 0.279 10.118 0.5180 1.2537 -0.0761 38764TIP3 H281398 1.119 0.257 10.236 0.7002 -0.9174 -0.2978 38765TIP3 OH281399 6.746 9.496 1.428 0.1635 -0.7766 0.3825 38765TIP3 H181400 6.804 9.474 1.501 0.5399 0.4587 0.4950 38765TIP3 H281401 6.801 9.549 1.370 -0.1544 -1.6642 -0.7716 38766TIP3 OH281402 3.816 12.182 11.627 -0.5241 -0.4862 0.2857 38766TIP3 H181403 3.747 12.232 11.583 0.7177 0.0139 -1.1885 38766TIP3 H281404 3.849 12.242 11.693 -1.9658 -1.0047 1.5416 38767TIP3 OH281405 7.662 3.094 11.833 0.3875 -0.9831 -0.1794 38767TIP3 H181406 7.638 3.002 11.842 -0.9545 -0.4266 3.7766 38767TIP3 H281407 7.757 3.093 11.817 0.4333 -3.0506 0.0201 38768TIP3 OH281408 3.862 0.003 9.231 -0.0026 -0.3260 0.0387 38768TIP3 H181409 3.941 0.050 9.259 -0.1636 0.8296 -1.2833 38768TIP3 H281410 3.883 12.233 9.143 -1.0015 0.0055 -0.3357 38769TIP3 OH281411 9.100 1.164 4.194 -0.0016 0.3116 -0.1973 38769TIP3 H181412 9.154 1.238 4.221 -0.8639 0.3380 1.6173 38769TIP3 H281413 9.063 1.191 4.110 -0.4967 2.0586 0.5386 38770TIP3 OH281414 11.367 4.994 8.617 -0.1970 0.1368 0.3321 38770TIP3 H181415 11.420 5.059 8.570 -0.7852 -0.3106 -0.9978 38770TIP3 H281416 11.279 5.031 8.619 -0.2715 -0.0535 0.7026 38771TIP3 OH281417 8.485 10.794 9.562 -0.0678 -0.0239 0.4530 38771TIP3 H181418 8.522 10.725 9.618 2.2723 0.9157 0.1985 38771TIP3 H281419 8.440 10.852 9.623 -0.6240 -0.8844 0.8826 38772TIP3 OH281420 2.877 3.709 3.599 0.2601 -0.4088 0.4641 38772TIP3 H181421 2.879 3.652 3.522 -0.7739 2.3534 -1.7733 38772TIP3 H281422 2.947 3.772 3.583 0.0073 0.2329 1.7839 38773TIP3 OH281423 11.822 1.787 12.595 0.5177 -0.2616 0.2399 38773TIP3 H181424 11.731 1.760 12.601 0.5035 -0.7362 -1.5822 38773TIP3 H281425 11.870 1.707 12.573 1.0033 0.3951 -1.2640 38774TIP3 OH281426 11.340 0.602 12.588 -0.2581 0.2581 0.1789 38774TIP3 H181427 11.422 0.621 12.635 -0.8360 0.7198 1.0392 38774TIP3 H281428 11.351 0.512 12.556 1.6595 1.1871 -2.0693 38775TIP3 OH281429 11.580 3.077 4.995 0.2616 0.3132 0.5432 38775TIP3 H181430 11.620 3.145 5.049 -2.2582 0.5148 2.3258 38775TIP3 H281431 11.609 2.994 5.034 0.2589 0.4298 0.7908 38776TIP3 OH281432 5.519 9.590 8.523 0.4870 -0.4263 0.1297 38776TIP3 H181433 5.533 9.655 8.591 -0.7411 0.2490 -0.2363 38776TIP3 H281434 5.595 9.599 8.465 0.3344 0.6870 0.0810 38777TIP3 OH281435 0.875 11.964 10.057 -0.2468 0.1148 -0.0168 38777TIP3 H181436 0.816 11.996 9.989 0.1563 -1.6947 -1.2735 38777TIP3 H281437 0.924 11.893 10.016 -0.9625 -2.0239 2.5309 38778TIP3 OH281438 5.890 8.543 11.678 -0.3555 -0.2390 0.1036 38778TIP3 H181439 5.961 8.605 11.665 -0.0128 -0.4851 0.7802 38778TIP3 H281440 5.818 8.595 11.714 -0.6311 0.0679 -0.8597 38779TIP3 OH281441 9.357 3.528 0.405 0.0140 0.5460 0.3528 38779TIP3 H181442 9.320 3.595 0.462 -2.1876 -0.1619 -0.1424 38779TIP3 H281443 9.390 3.576 0.329 -0.9444 1.1264 0.2921 38780TIP3 OH281444 6.289 12.021 1.184 -0.4494 0.0980 -0.3334 38780TIP3 H181445 6.358 11.959 1.206 -1.1948 -1.2302 -1.5782 38780TIP3 H281446 6.335 12.097 1.147 0.3809 -0.4139 -0.3626 38781TIP3 OH281447 4.991 3.043 13.634 0.2944 -0.0576 -0.2270 38781TIP3 H181448 4.900 3.012 13.628 0.9354 -1.8747 -1.6187 38781TIP3 H281449 5.043 2.969 13.601 2.2670 1.0172 0.3567 38782TIP3 OH281450 1.109 1.057 5.843 0.5151 0.3932 0.5578 38782TIP3 H181451 1.050 1.019 5.779 0.5820 -0.2796 0.8848 38782TIP3 H281452 1.173 1.106 5.791 0.2684 0.2794 0.1450 38783TIP3 OH281453 8.896 2.769 10.550 0.0498 0.1814 -0.1511 38783TIP3 H181454 8.823 2.761 10.489 0.1569 0.8372 -0.3762 38783TIP3 H281455 8.863 2.827 10.619 0.8755 1.8398 -1.0954 38784TIP3 OH281456 0.272 5.817 10.181 0.5165 -0.0900 0.1958 38784TIP3 H181457 0.327 5.894 10.198 -0.2319 0.5995 -0.4257 38784TIP3 H281458 0.198 5.827 10.241 0.3948 -0.3006 0.0793 38785TIP3 OH281459 7.025 7.407 9.091 0.0162 0.0916 0.3082 38785TIP3 H181460 6.962 7.439 9.156 -0.5241 -0.0992 -0.1168 38785TIP3 H281461 7.050 7.484 9.040 0.0479 0.1467 0.4061 38786TIP3 OH281462 11.210 11.370 3.237 0.0242 -0.1934 0.5409 38786TIP3 H181463 11.166 11.443 3.280 -0.5710 -0.0824 -0.2401 38786TIP3 H281464 11.216 11.395 3.145 -0.5080 -1.2688 0.1893 38787TIP3 OH281465 10.765 2.782 0.234 -0.5930 0.5132 -0.4635 38787TIP3 H181466 10.841 2.787 0.175 0.1824 0.1169 0.4785 38787TIP3 H281467 10.699 2.736 0.182 -0.2593 1.0037 -1.3573 38788TIP3 OH281468 6.384 10.073 13.005 0.2846 -0.0952 -0.4502 38788TIP3 H181469 6.354 10.064 12.915 -0.4147 -0.1246 -0.2195 38788TIP3 H281470 6.438 10.151 13.005 0.8640 -0.4882 -1.0406 38789TIP3 OH281471 4.974 4.210 11.208 -0.5003 -0.1441 0.5921 38789TIP3 H181472 5.029 4.249 11.140 -1.9435 -0.6130 -0.9332 38789TIP3 H281473 4.910 4.278 11.230 -1.1356 -0.5885 0.1580 38790TIP3 OH281474 5.283 2.099 13.415 -0.2554 0.9751 0.0027 38790TIP3 H181475 5.280 2.155 13.337 -2.2917 1.1709 0.1767 38790TIP3 H281476 5.251 2.014 13.385 -0.3489 0.8402 0.4697 38791TIP3 OH281477 4.166 8.893 13.799 0.0840 0.2682 -0.5590 38791TIP3 H181478 4.179 8.906 13.705 0.4278 0.6232 -0.4630 38791TIP3 H281479 4.144 8.800 13.807 -0.1536 0.2828 -1.0111 38792TIP3 OH281480 1.594 8.078 10.752 -0.1285 0.5369 -0.5897 38792TIP3 H181481 1.686 8.065 10.775 -0.4423 0.6555 0.8103 38792TIP3 H281482 1.550 8.093 10.836 -1.2661 1.4858 -1.3175 38793TIP3 OH281483 2.230 2.586 12.190 -0.1377 -0.5012 -0.0479 38793TIP3 H181484 2.299 2.548 12.244 1.2242 0.1497 -1.2635 38793TIP3 H281485 2.183 2.511 12.153 -0.5661 -0.9440 1.3499 38794TIP3 OH281486 5.294 10.477 5.332 0.7994 0.0225 0.0286 38794TIP3 H181487 5.227 10.528 5.286 0.3933 0.3103 0.9055 38794TIP3 H281488 5.249 10.445 5.410 1.8342 0.7150 0.9456 38795TIP3 OH281489 0.341 10.060 12.840 -0.0660 0.2291 -0.0272 38795TIP3 H181490 0.428 10.078 12.876 -0.2987 0.5071 0.4006 38795TIP3 H281491 0.335 10.117 12.763 -0.2916 1.0221 0.5720 38796TIP3 OH281492 11.982 10.547 1.990 -0.9543 -0.1847 0.1997 38796TIP3 H181493 11.894 10.518 1.964 -0.2054 -0.5242 -2.1580 38796TIP3 H281494 12.036 10.468 1.983 -0.3036 0.1926 0.8617 38797TIP3 OH281495 2.511 8.766 12.536 -0.0740 -0.1048 0.4741 38797TIP3 H181496 2.516 8.849 12.583 2.0156 0.5178 -0.7238 38797TIP3 H281497 2.420 8.738 12.547 -0.4343 1.5374 2.2161 38798TIP3 OH281498 3.037 11.661 4.473 -0.2419 -0.1193 0.2716 38798TIP3 H181499 3.037 11.695 4.562 0.3963 -0.9960 0.6180 38798TIP3 H281500 2.986 11.725 4.423 0.0419 0.7840 1.1059 38799TIP3 OH281501 2.488 9.355 0.056 0.2980 -0.4863 0.6499 38799TIP3 H181502 2.570 9.405 0.044 -0.8618 1.4147 0.1310 38799TIP3 H281503 2.477 9.350 0.151 -0.2261 1.5582 0.7605 38800TIP3 OH281504 1.566 2.422 0.993 1.1001 -0.7534 -0.2674 38800TIP3 H181505 1.569 2.517 1.006 -0.8636 -0.6294 -0.4394 38800TIP3 H281506 1.628 2.387 1.057 -0.0054 0.5062 1.5897 38801TIP3 OH281507 5.721 4.223 1.793 -0.2020 0.4987 -0.3820 38801TIP3 H181508 5.666 4.233 1.715 0.1971 -0.4596 -0.8077 38801TIP3 H281509 5.797 4.279 1.776 -0.0852 0.2423 -0.7238 38802TIP3 OH281510 8.081 4.176 0.240 -0.0506 0.0902 0.3021 38802TIP3 H181511 8.049 4.089 0.265 -1.2149 0.1622 -0.8292 38802TIP3 H281512 8.157 4.158 0.185 -0.0168 -0.2049 0.4406 38803TIP3 OH281513 10.615 4.347 4.209 0.3316 -0.2404 -0.1219 38803TIP3 H181514 10.596 4.398 4.288 2.2445 0.0273 0.2165 38803TIP3 H281515 10.708 4.359 4.195 0.1683 -0.8907 -2.0295 38804TIP3 OH281516 4.678 4.235 10.423 0.5397 -0.5879 -0.1878 38804TIP3 H181517 4.607 4.269 10.369 0.2398 -0.3794 0.3263 38804TIP3 H281518 4.635 4.170 10.480 1.0721 -1.7229 -1.0467 38805TIP3 OH281519 10.441 10.759 2.765 0.2672 0.3118 -0.0538 38805TIP3 H181520 10.422 10.666 2.755 -0.9837 0.6192 -0.7819 38805TIP3 H281521 10.526 10.762 2.810 0.5209 -1.1675 -0.3926 38806TIP3 OH281522 10.253 11.361 5.202 -0.5732 0.1950 -0.5786 38806TIP3 H181523 10.252 11.445 5.249 -0.7543 -0.1806 0.0931 38806TIP3 H281524 10.162 11.344 5.181 -0.6508 -0.3463 0.2020 38807TIP3 OH281525 0.228 5.389 12.946 0.2625 -0.1805 -0.2845 38807TIP3 H181526 0.200 5.337 13.021 -0.3098 0.2415 -0.1940 38807TIP3 H281527 0.163 5.370 12.878 -0.5351 1.1389 0.0681 38808TIP3 OH281528 9.656 1.349 1.393 -0.2302 0.0536 -0.1511 38808TIP3 H181529 9.599 1.276 1.368 -0.9310 -0.0627 1.6443 38808TIP3 H281530 9.733 1.339 1.337 0.0400 -2.5111 0.5344 38809TIP3 OH281531 0.671 10.368 3.084 0.3451 -0.2689 -0.0481 38809TIP3 H181532 0.715 10.299 3.033 -0.2258 -0.6518 -0.0346 38809TIP3 H281533 0.630 10.321 3.156 0.9464 0.2442 0.6434 38810TIP3 OH281534 6.253 3.289 1.920 0.7493 0.0069 -0.0025 38810TIP3 H181535 6.196 3.242 1.981 -0.9901 2.7934 0.7013 38810TIP3 H281536 6.341 3.272 1.953 -0.0307 0.0571 2.3249 38811TIP3 OH281537 6.350 8.011 4.090 0.3866 0.2013 -0.2708 38811TIP3 H181538 6.436 8.027 4.129 0.9437 -1.0870 -0.9295 38811TIP3 H281539 6.358 7.926 4.048 -0.6488 0.8794 -1.9493 38812TIP3 OH281540 0.615 5.382 5.189 0.1117 -0.0468 -0.0563 38812TIP3 H181541 0.587 5.359 5.278 -1.8997 0.9936 -0.3545 38812TIP3 H281542 0.700 5.339 5.178 0.3086 -0.3715 2.2802 38813TIP3 OH281543 7.807 3.502 9.364 0.0361 -0.0908 0.3533 38813TIP3 H181544 7.871 3.439 9.398 0.7677 1.3597 1.8077 38813TIP3 H281545 7.859 3.565 9.314 -0.0704 1.5380 2.1776 38814TIP3 OH281546 2.306 0.868 10.067 -0.5371 0.3344 -0.0219 38814TIP3 H181547 2.319 0.787 10.016 1.5002 -0.2100 1.2421 38814TIP3 H281548 2.250 0.841 10.140 -0.5874 0.2756 -0.0822 38815TIP3 OH281549 3.442 12.074 5.475 -0.3239 0.1398 0.2493 38815TIP3 H181550 3.443 12.026 5.558 -0.4489 -2.6998 -1.2592 38815TIP3 H281551 3.439 12.005 5.408 -1.2697 2.3221 -2.1039 38816TIP3 OH281552 6.603 1.380 11.279 -0.2554 0.2380 -0.2269 38816TIP3 H181553 6.615 1.448 11.213 0.9972 0.3211 0.0584 38816TIP3 H281554 6.595 1.298 11.229 -2.3476 0.6131 -0.6017 38817TIP3 OH281555 7.851 3.090 0.156 0.5399 -0.5623 0.4215 38817TIP3 H181556 7.899 3.156 0.206 -0.9734 1.2036 -0.3522 38817TIP3 H281557 7.906 3.074 0.079 2.2851 -2.3962 1.9225 38818TIP3 OH281558 1.779 9.117 8.825 -0.2866 -0.0874 -0.3581 38818TIP3 H181559 1.773 9.159 8.738 -1.1499 -0.0060 -0.2653 38818TIP3 H281560 1.860 9.066 8.821 0.6782 1.3693 -0.5738 38819TIP3 OH281561 7.870 4.033 11.299 0.2998 -0.0497 -0.2311 38819TIP3 H181562 7.874 4.128 11.295 2.5386 -0.1428 -1.7419 38819TIP3 H281563 7.804 4.015 11.366 -0.1824 2.5371 0.0967 38820TIP3 OH281564 10.415 6.412 10.224 0.6194 -0.0294 -0.1695 38820TIP3 H181565 10.333 6.371 10.253 0.7914 -1.0247 -1.0405 38820TIP3 H281566 10.480 6.382 10.288 0.6774 -0.8688 -0.6071 38821TIP3 OH281567 7.833 10.749 0.362 -0.1752 -0.4460 0.0398 38821TIP3 H181568 7.846 10.675 0.302 -0.7189 -1.1841 0.8013 38821TIP3 H281569 7.921 10.772 0.390 -0.1010 -2.5681 1.8327 38822TIP3 OH281570 5.514 7.789 1.855 0.0178 -0.3879 -0.3351 38822TIP3 H181571 5.543 7.859 1.913 -0.5947 1.4458 -2.1317 38822TIP3 H281572 5.596 7.750 1.824 0.5503 1.7548 -1.8446 38823TIP3 OH281573 4.974 1.978 3.260 0.7257 -0.1437 0.8901 38823TIP3 H181574 4.945 2.068 3.273 2.5759 0.8582 -1.1170 38823TIP3 H281575 5.054 1.971 3.312 0.1832 -0.9181 1.6495 38824TIP3 OH281576 0.059 2.131 13.140 0.0532 -0.0757 0.2266 38824TIP3 H181577 12.226 2.119 13.154 0.1278 0.7884 1.7162 38824TIP3 H281578 0.100 2.060 13.189 0.2032 0.3808 0.7763 38825TIP3 OH281579 0.315 11.926 0.543 0.3098 0.1294 0.1854 38825TIP3 H181580 0.245 11.877 0.586 -0.5455 0.9333 -0.2631 38825TIP3 H281581 0.392 11.910 0.598 0.0302 -1.5736 0.1372 38826TIP3 OH281582 10.876 3.771 10.915 -0.1021 -0.0287 0.5381 38826TIP3 H181583 10.814 3.725 10.971 -0.5817 0.8489 0.7582 38826TIP3 H281584 10.931 3.703 10.877 0.1440 -0.6609 1.9567 38827TIP3 OH281585 8.337 7.826 13.242 -0.1894 0.0219 -0.1615 38827TIP3 H181586 8.341 7.854 13.333 -0.5336 0.4148 -0.2658 38827TIP3 H281587 8.368 7.735 13.244 -0.4541 -0.0615 0.3849 38828TIP3 OH281588 7.799 2.779 4.690 -1.0142 -0.0285 0.1307 38828TIP3 H181589 7.836 2.692 4.673 -0.4260 -0.5684 3.3891 38828TIP3 H281590 7.728 2.763 4.753 0.0859 1.8944 2.0107 38829TIP3 OH281591 11.730 1.497 11.777 -0.2446 0.2729 -0.4516 38829TIP3 H181592 11.674 1.426 11.809 0.2246 -0.6027 -1.5122 38829TIP3 H281593 11.695 1.576 11.819 -1.2638 -0.4761 0.1488 38830TIP3 OH281594 7.020 6.485 2.093 -0.5302 -0.0713 0.3366 38830TIP3 H181595 6.948 6.441 2.138 -0.4247 -0.3139 0.2686 38830TIP3 H281596 6.980 6.563 2.054 -1.4302 -1.6820 -2.1908 38831TIP3 OH281597 12.053 7.393 8.821 0.8993 -0.1062 0.5206 38831TIP3 H181598 11.990 7.327 8.850 1.5136 0.0510 2.3561 38831TIP3 H281599 11.999 7.463 8.785 0.2472 -1.7021 -1.8277 38832TIP3 OH281600 12.067 3.073 13.871 0.0751 0.8725 -0.7353 38832TIP3 H181601 11.983 3.082 13.826 0.4121 1.3424 -1.2935 38832TIP3 H281602 12.061 2.989 13.916 0.9998 -1.4589 -4.4745 38833TIP3 OH281603 1.294 1.735 2.903 -0.4514 -0.1610 0.6371 38833TIP3 H181604 1.299 1.830 2.893 -1.0079 -0.1628 0.2406 38833TIP3 H281605 1.209 1.719 2.943 -1.4927 -0.6135 -1.5760 38834TIP3 OH281606 7.323 1.076 1.720 -0.0929 -0.2593 0.1212 38834TIP3 H181607 7.304 1.015 1.791 3.3092 -0.2533 1.1863 38834TIP3 H281608 7.311 1.162 1.759 -0.7861 -0.2343 -0.1321 38835TIP3 OH281609 2.645 3.422 1.498 0.3935 -0.4899 -0.1393 38835TIP3 H181610 2.665 3.390 1.586 1.2823 0.5511 0.0575 38835TIP3 H281611 2.664 3.348 1.441 0.7819 -0.8524 0.4486 38836TIP3 OH281612 5.332 11.436 10.346 0.8346 0.4293 -0.5485 38836TIP3 H181613 5.291 11.375 10.284 -0.0799 -0.4782 0.8779 38836TIP3 H281614 5.374 11.502 10.291 0.3866 -0.5433 -2.1254 38837TIP3 OH281615 3.812 4.973 2.987 0.5684 0.6489 -0.6680 38837TIP3 H181616 3.884 4.937 2.935 1.3018 1.7234 -0.4320 38837TIP3 H281617 3.828 5.067 2.989 -1.3659 1.0321 -1.3545 38838TIP3 OH281618 7.853 12.217 11.068 0.3143 -0.0877 -0.3436 38838TIP3 H181619 7.833 12.126 11.090 -0.4854 0.2817 0.5189 38838TIP3 H281620 7.782 12.244 11.011 1.2998 -0.4101 -1.7888 38839TIP3 OH281621 7.133 11.393 11.792 -0.0366 0.2556 0.2220 38839TIP3 H181622 7.157 11.486 11.792 -1.0050 0.5157 0.3523 38839TIP3 H281623 7.126 11.370 11.699 -2.4972 1.0659 0.1366 38840TIP3 OH281624 9.565 6.553 2.959 -0.1564 -0.0408 0.3843 38840TIP3 H181625 9.589 6.461 2.972 0.2718 0.1506 0.9969 38840TIP3 H281626 9.474 6.550 2.929 0.4397 -0.7653 -1.5465 38841TIP3 OH281627 11.764 1.379 1.633 0.2703 -0.0196 0.1959 38841TIP3 H181628 11.678 1.337 1.632 -0.5684 1.5705 -2.2717 38841TIP3 H281629 11.747 1.470 1.658 1.4304 0.0214 0.9472 38842TIP3 OH281630 2.884 9.763 10.382 -0.1673 0.2752 0.5885 38842TIP3 H181631 2.892 9.734 10.473 -1.1986 -1.9199 0.0529 38842TIP3 H281632 2.800 9.808 10.378 -0.5922 -0.5093 0.5298 38843TIP3 OH281633 11.220 6.425 11.771 -0.2502 0.7382 -0.7501 38843TIP3 H181634 11.287 6.370 11.812 -1.3837 -0.5600 -0.5388 38843TIP3 H281635 11.268 6.485 11.715 1.0663 -0.5398 -1.0457 38844TIP3 OH281636 8.006 8.396 11.985 -0.1863 0.0814 -0.6876 38844TIP3 H181637 7.969 8.464 12.042 0.6918 0.3615 -0.4255 38844TIP3 H281638 8.051 8.337 12.045 -1.3748 -1.0401 -0.8649 38845TIP3 OH281639 1.330 9.624 1.856 -0.0986 0.2835 0.1465 38845TIP3 H181640 1.323 9.674 1.938 0.9447 0.6588 0.0197 38845TIP3 H281641 1.379 9.546 1.880 -3.2195 -1.6519 0.7422 38846TIP3 OH281642 11.356 6.306 3.388 -0.2010 -0.1238 0.4002 38846TIP3 H181643 11.356 6.392 3.431 0.3355 0.5237 -0.8384 38846TIP3 H281644 11.285 6.312 3.324 -0.7160 -0.9213 0.8816 38847TIP3 OH281645 8.385 4.845 13.631 0.0084 0.3598 -0.2939 38847TIP3 H181646 8.412 4.904 13.702 -1.7875 -0.1874 0.9199 38847TIP3 H281647 8.388 4.758 13.670 -1.5387 0.1012 -0.6988 38848TIP3 OH281648 2.030 3.103 10.452 -0.1005 -0.1784 -0.2322 38848TIP3 H181649 2.084 3.098 10.373 -1.7351 -1.0047 -1.3731 38848TIP3 H281650 2.092 3.102 10.524 1.4699 0.8186 -1.4975 38849TIP3 OH281651 9.358 10.904 10.520 0.2366 -0.7552 0.4127 38849TIP3 H181652 9.281 10.920 10.465 1.1989 -0.6213 -0.9633 38849TIP3 H281653 9.411 10.982 10.509 0.9869 -1.2291 0.6062 38850TIP3 OH281654 8.656 8.912 3.180 -0.0555 -0.0763 -0.3641 38850TIP3 H181655 8.680 8.831 3.226 1.2997 0.9850 0.9276 38850TIP3 H281656 8.561 8.915 3.183 -0.0392 -0.0453 2.5246 38851TIP3 OH281657 8.712 7.187 0.022 -0.5311 0.0326 0.3931 38851TIP3 H181658 8.649 7.252 0.055 -1.0459 -0.3760 0.2293 38851TIP3 H281659 8.797 7.230 0.030 -0.7202 0.2484 1.5241 38852TIP3 OH281660 3.251 4.633 2.229 0.7736 -0.2342 -0.2103 38852TIP3 H181661 3.172 4.585 2.255 -1.1698 1.6865 -2.1898 38852TIP3 H281662 3.301 4.570 2.178 0.4546 -1.4254 0.8843 38853TIP3 OH281663 8.026 1.619 13.097 -0.8683 -0.4214 0.0815 38853TIP3 H181664 7.997 1.534 13.063 -2.1155 -0.0624 0.1889 38853TIP3 H281665 8.084 1.653 13.029 -1.4508 -0.7601 -0.6079 38854TIP3 OH281666 12.119 0.120 0.124 -1.0584 -0.6571 0.5401 38854TIP3 H181667 12.131 0.182 0.195 -3.2779 -2.5409 2.7531 38854TIP3 H281668 12.166 0.042 0.152 2.8559 0.1481 -2.8081 38855TIP3 OH281669 8.157 1.462 10.447 0.1246 0.3536 -0.2349 38855TIP3 H181670 8.062 1.477 10.443 0.2708 1.1258 -1.3470 38855TIP3 H281671 8.189 1.492 10.362 1.6150 1.9236 0.8209 38856TIP3 OH281672 8.579 3.733 9.929 -0.5563 -0.1469 -0.6669 38856TIP3 H181673 8.587 3.805 9.992 -1.5177 2.0103 -2.8332 38856TIP3 H281674 8.599 3.774 9.844 1.8492 -3.1517 -1.7313 38857TIP3 OH281675 8.942 7.971 12.743 -0.0596 0.1631 0.5670 38857TIP3 H181676 8.997 8.011 12.811 1.1671 0.0925 -0.3366 38857TIP3 H281677 8.892 7.904 12.789 -1.0496 1.7038 1.8256 38858TIP3 OH281678 0.660 7.090 2.819 0.2091 0.2459 -0.1981 38858TIP3 H181679 0.718 7.117 2.889 -0.6654 0.2893 0.5311 38858TIP3 H281680 0.718 7.065 2.747 1.1104 2.6411 -0.4095 38859TIP3 OH281681 1.405 11.203 4.988 0.5173 -0.1437 -0.4386 38859TIP3 H181682 1.482 11.199 5.045 -0.0261 0.2269 0.3457 38859TIP3 H281683 1.398 11.296 4.964 -0.1778 -0.0142 0.2132 38860TIP3 OH281684 10.653 7.892 4.030 0.2644 0.4152 -0.4472 38860TIP3 H181685 10.674 7.830 3.960 1.6522 2.6128 -2.0998 38860TIP3 H281686 10.569 7.930 4.003 1.0744 1.6765 -1.3004 38861TIP3 OH281687 12.069 8.029 3.534 -0.2878 -0.4776 1.0440 38861TIP3 H181688 12.130 8.079 3.480 0.3615 0.6165 2.7124 38861TIP3 H281689 11.983 8.051 3.499 0.1520 -0.5281 -0.1189 38862TIP3 OH281690 9.135 11.147 0.393 -0.5629 -0.6069 0.0352 38862TIP3 H181691 9.219 11.104 0.409 -0.9679 -1.0279 1.2071 38862TIP3 H281692 9.125 11.208 0.466 -1.4052 -0.8014 0.0994 38863TIP3 OH281693 0.305 5.000 13.849 0.1389 -0.0633 -0.7414 38863TIP3 H181694 0.344 4.972 13.932 1.3387 0.4453 -1.1053 38863TIP3 H281695 0.216 5.027 13.871 -0.2745 -1.8999 0.0145 38864TIP3 OH281696 10.546 5.432 12.573 0.3210 0.3049 0.3706 38864TIP3 H181697 10.480 5.395 12.631 -0.8216 0.3564 -0.8528 38864TIP3 H281698 10.503 5.507 12.532 1.9085 1.7743 1.2499 38865TIP3 OH281699 0.788 9.267 0.539 0.2545 0.0985 0.2098 38865TIP3 H181700 0.838 9.235 0.614 0.6078 -0.8922 -0.4345 38865TIP3 H281701 0.824 9.354 0.522 2.0877 -0.7594 -0.5014 38866TIP3 OH281702 0.738 8.344 0.174 -0.2308 0.1567 -0.6517 38866TIP3 H181703 0.667 8.402 0.202 -1.8875 -0.9603 -2.3313 38866TIP3 H281704 0.713 8.315 0.087 1.0558 -2.2693 -0.3000 38867TIP3 OH281705 11.048 10.207 12.939 0.4624 0.4680 0.1149 38867TIP3 H181706 11.065 10.117 12.912 -1.7678 0.1691 -0.4414 38867TIP3 H281707 11.092 10.260 12.872 1.5543 -0.1630 0.2897 38868TIP3 OH281708 9.239 5.465 10.939 0.2524 0.3969 -0.2403 38868TIP3 H181709 9.246 5.374 10.970 -1.7122 0.4978 0.6326 38868TIP3 H281710 9.296 5.514 10.998 -0.3423 0.0054 0.6857 38869TIP3 OH281711 3.613 7.843 9.648 0.1719 0.3189 -0.1422 38869TIP3 H181712 3.605 7.841 9.743 -0.7099 -0.9197 -0.2188 38869TIP3 H281713 3.688 7.786 9.629 0.2321 0.4154 -0.1928 38870TIP3 OH281714 9.598 5.938 2.234 0.0649 0.0049 0.0099 38870TIP3 H181715 9.622 5.886 2.157 -0.6628 -2.6658 1.4631 38870TIP3 H281716 9.594 5.874 2.305 0.7949 2.3895 2.3176 38871TIP3 OH281717 7.419 5.555 10.396 -0.6715 0.3040 0.3204 38871TIP3 H181718 7.357 5.534 10.326 -1.2022 -2.9071 1.6006 38871TIP3 H281719 7.364 5.566 10.473 0.1147 1.2770 0.7624 38872TIP3 OH281720 2.771 10.611 4.082 -0.4008 0.0838 0.6575 38872TIP3 H181721 2.818 10.650 4.156 -1.3270 -0.3200 1.4691 38872TIP3 H281722 2.790 10.669 4.009 -1.4309 1.8802 1.7473 38873TIP3 OH281723 10.700 6.142 2.372 -0.6020 0.6132 -0.7776 38873TIP3 H181724 10.700 6.122 2.279 -0.5480 1.2929 -0.9249 38873TIP3 H281725 10.621 6.099 2.405 -0.3985 0.0206 -1.0570 38874TIP3 OH281726 11.212 0.331 10.618 -0.5358 -0.0618 0.1013 38874TIP3 H181727 11.136 0.287 10.656 -0.8654 -0.2124 -0.7224 38874TIP3 H281728 11.209 0.309 10.525 0.2128 0.3751 -0.0344 38875TIP3 OH281729 0.751 0.065 5.599 -0.4247 -0.4078 0.4619 38875TIP3 H181730 0.711 0.012 5.667 -1.8486 -0.1145 -0.1107 38875TIP3 H281731 0.806 0.005 5.550 -0.4654 -0.9124 1.0291 38876TIP3 OH281732 7.860 8.095 3.481 0.0974 -0.1014 0.0094 38876TIP3 H181733 7.894 8.184 3.483 -0.2955 0.0646 -0.5310 38876TIP3 H281734 7.814 8.085 3.564 -0.6346 0.5142 -0.3090 38877TIP3 OH281735 11.168 4.053 11.362 -0.6991 -0.0278 0.0104 38877TIP3 H181736 11.207 3.995 11.296 0.0038 -0.9873 1.2159 38877TIP3 H281737 11.181 4.141 11.327 1.7445 -0.3637 -0.0969 38878TIP3 OH281738 12.206 8.457 12.028 0.3368 0.0476 0.4002 38878TIP3 H181739 12.237 8.433 12.115 -0.2177 -1.0110 0.3152 38878TIP3 H281740 12.130 8.513 12.045 -0.0416 -0.5236 0.5959 38879TIP3 OH281741 11.843 5.480 8.860 0.4425 0.4500 0.3834 38879TIP3 H181742 11.782 5.547 8.829 0.3448 -0.0930 -0.6490 38879TIP3 H281743 11.861 5.426 8.782 -0.4682 -1.4895 1.4450 38880TIP3 OH281744 8.172 7.815 0.022 0.4121 -0.1241 -0.1493 38880TIP3 H181745 8.108 7.881 14.226 0.8087 0.0231 -0.7071 38880TIP3 H281746 8.184 7.832 0.115 0.9691 0.9960 -0.4015 38881TIP3 OH281747 8.531 3.175 4.497 0.2930 0.2563 -1.0094 38881TIP3 H181748 8.486 3.220 4.426 0.1828 -0.4971 -1.4274 38881TIP3 H281749 8.482 3.093 4.508 0.6635 0.1001 -0.4650 38882TIP3 OH281750 4.067 0.595 1.410 0.3469 0.6729 0.1863 38882TIP3 H181751 3.982 0.638 1.415 0.6846 1.3437 0.1621 38882TIP3 H281752 4.055 0.513 1.459 -0.3994 0.6098 -0.0842 38883TIP3 OH281753 11.238 2.750 4.039 0.7218 -0.0363 -0.2640 38883TIP3 H181754 11.227 2.655 4.036 -0.9714 0.0502 1.4895 38883TIP3 H281755 11.150 2.784 4.049 1.3050 1.7610 -0.8437 38884TIP3 OH281756 5.997 2.444 3.339 0.3012 -0.0156 0.3011 38884TIP3 H181757 6.010 2.513 3.404 1.4568 0.5316 -0.4655 38884TIP3 H281758 6.085 2.427 3.305 -0.4922 1.6623 -3.0459 38885TIP3 OH281759 8.770 12.092 12.249 0.0010 -0.5080 0.4313 38885TIP3 H181760 8.763 12.152 12.175 0.1690 -0.1184 0.7333 38885TIP3 H281761 8.718 12.133 12.318 -1.9801 -1.9001 -0.1228 38886TIP3 OH281762 5.819 5.647 0.094 -0.0034 1.1367 -0.8203 38886TIP3 H181763 5.851 5.737 0.099 -1.3380 1.6126 -0.6648 38886TIP3 H281764 5.898 5.593 0.107 0.6081 2.2684 0.3974 38887TIP3 OH281765 4.619 9.269 12.101 0.2934 -0.4655 0.3916 38887TIP3 H181766 4.687 9.275 12.167 -1.8855 1.0310 2.6879 38887TIP3 H281767 4.559 9.202 12.135 -1.0399 0.5681 0.1711 38888TIP3 OH281768 3.205 4.830 10.811 -0.3250 0.6484 -0.3287 38888TIP3 H181769 3.180 4.752 10.861 2.0813 1.3056 2.1342 38888TIP3 H281770 3.282 4.803 10.761 0.3359 1.3344 0.2978 38889TIP3 OH281771 1.513 6.707 1.322 0.5222 0.0054 -0.4282 38889TIP3 H181772 1.456 6.653 1.376 -1.3479 1.3933 -0.9062 38889TIP3 H281773 1.573 6.645 1.281 0.7263 -1.2916 1.6581 38890TIP3 OH281774 4.612 5.007 1.685 -0.5059 -0.5131 0.4103 38890TIP3 H181775 4.670 4.939 1.652 -2.4566 -1.4879 -1.2275 38890TIP3 H281776 4.631 5.012 1.779 3.2083 0.3034 -0.2143 38891TIP3 OH281777 3.306 0.269 5.746 -0.2116 0.0465 -0.4572 38891TIP3 H181778 3.291 0.189 5.695 -3.5940 0.0013 0.3615 38891TIP3 H281779 3.228 0.322 5.731 1.7658 3.1538 -0.7013 38892TIP3 OH281780 2.405 11.995 12.104 -0.0743 0.9693 0.2280 38892TIP3 H181781 2.373 11.925 12.048 1.2234 0.8117 -0.3499 38892TIP3 H281782 2.467 11.953 12.163 -0.1616 1.4331 0.6580 38893TIP3 OH281783 11.962 3.017 3.934 0.0471 0.1460 -0.3091 38893TIP3 H181784 11.979 2.923 3.937 -0.9951 -0.0403 0.0640 38893TIP3 H281785 11.905 3.028 3.858 -1.1900 0.2288 0.5984 38894TIP3 OH281786 7.252 5.500 13.159 0.5557 -0.7860 0.7365 38894TIP3 H181787 7.275 5.508 13.066 1.3285 -0.6890 0.9285 38894TIP3 H281788 7.203 5.418 13.165 2.3523 -1.9361 0.5668 38895TIP3 OH281789 5.142 0.938 14.019 -0.2027 0.2604 -0.7003 38895TIP3 H181790 5.072 0.964 14.078 0.9949 0.6500 0.5946 38895TIP3 H281791 5.119 0.848 13.993 0.5682 -0.9851 2.5055 38896TIP3 OH281792 2.083 11.375 0.045 0.3846 0.0593 0.6392 38896TIP3 H181793 2.017 11.393 14.212 1.6725 1.9353 -0.2334 38896TIP3 H281794 2.085 11.453 0.099 2.5540 0.5222 0.0004 38897TIP3 OH281795 2.946 1.482 14.162 -0.8952 0.0240 -0.0247 38897TIP3 H181796 2.990 1.411 14.116 -0.9423 0.7347 -1.2078 38897TIP3 H281797 3.012 1.551 14.170 -1.0522 0.1245 0.4869 38898TIP3 OH281798 6.265 10.035 3.740 0.1579 -0.0902 -0.0828 38898TIP3 H181799 6.233 10.121 3.766 0.6470 0.7882 -2.1549 38898TIP3 H281800 6.360 10.045 3.739 0.2541 -0.8820 0.2992 38899TIP3 OH281801 2.221 1.809 0.548 0.3956 -0.3119 -0.0972 38899TIP3 H181802 2.125 1.819 0.552 0.6059 2.0168 0.6670 38899TIP3 H281803 2.247 1.791 0.638 0.6517 -1.5681 -0.4070 38900TIP3 OH281804 2.862 11.399 10.345 -1.0448 -0.5322 -0.3242 38900TIP3 H181805 2.822 11.486 10.352 -2.1342 -1.0859 0.9641 38900TIP3 H281806 2.956 11.414 10.350 -1.2562 0.4519 2.1393 38901TIP3 OH281807 1.331 9.367 3.129 -0.2302 -0.0477 0.2624 38901TIP3 H181808 1.379 9.449 3.131 -0.4796 0.1131 -0.1940 38901TIP3 H281809 1.271 9.376 3.055 0.1557 -0.8700 -0.1678 38902TIP3 OH281810 0.224 10.109 9.589 0.1673 0.2829 -1.2973 38902TIP3 H181811 0.209 10.159 9.669 0.7351 -0.1689 -0.8998 38902TIP3 H281812 0.314 10.130 9.564 0.7956 -1.3356 -0.5372 38903TIP3 OH281813 11.387 8.651 10.316 -0.4775 0.0332 -0.1107 38903TIP3 H181814 11.467 8.599 10.320 1.2736 2.3106 -2.2372 38903TIP3 H281815 11.379 8.690 10.403 -0.6931 -2.0457 0.8667 38904TIP3 OH281816 8.158 2.878 9.907 0.1536 0.6512 -1.0104 38904TIP3 H181817 8.149 2.928 9.988 0.0881 -0.1850 -0.4837 38904TIP3 H281818 8.203 2.937 9.847 1.0022 0.9895 -0.0795 38905TIP3 OH281819 6.662 8.236 0.280 0.4245 -0.0123 -0.1605 38905TIP3 H181820 6.601 8.254 0.351 3.3065 -0.8185 2.7732 38905TIP3 H281821 6.711 8.317 0.269 1.1789 -0.4258 0.0708 38906TIP3 OH281822 9.068 10.973 5.210 0.0541 0.1104 0.2589 38906TIP3 H181823 9.130 10.902 5.193 -1.6546 -1.3748 -0.1724 38906TIP3 H281824 9.000 10.932 5.263 -0.2915 1.8280 1.1893 38907TIP3 OH281825 10.830 5.297 0.756 0.3315 0.1605 -0.1745 38907TIP3 H181826 10.852 5.380 0.715 1.4693 0.4832 1.0040 38907TIP3 H281827 10.914 5.263 0.788 -0.5362 0.4248 2.7105 38908TIP3 OH281828 9.229 10.729 9.749 0.8309 0.1400 -0.4690 38908TIP3 H181829 9.190 10.740 9.662 0.1823 0.1724 -0.1750 38908TIP3 H281830 9.303 10.670 9.734 -0.2446 -1.1692 -0.7818 38909TIP3 OH281831 10.625 9.019 3.567 0.0285 -0.6231 0.1055 38909TIP3 H181832 10.699 9.075 3.591 -1.3796 1.4166 0.0071 38909TIP3 H281833 10.600 9.050 3.480 -1.0113 -1.2028 0.1840 38910TIP3 OH281834 11.331 2.727 1.921 0.7394 -0.2019 0.3066 38910TIP3 H181835 11.259 2.786 1.897 -2.5309 -3.1471 2.0086 38910TIP3 H281836 11.341 2.738 2.015 2.9501 0.4483 0.0504 38911TIP3 OH281837 9.495 9.783 13.359 -0.8613 0.1288 0.0445 38911TIP3 H181838 9.544 9.705 13.335 -1.1008 0.6703 -2.5172 38911TIP3 H281839 9.560 9.843 13.393 -0.6120 -0.9924 1.6358 38912TIP3 OH281840 11.521 12.250 1.927 -0.1595 0.1886 -0.0313 38912TIP3 H181841 11.496 0.081 1.926 0.5437 0.3821 -0.8229 38912TIP3 H281842 11.613 12.250 1.954 -0.5585 -0.3999 1.3853 38913TIP3 OH281843 11.745 10.086 2.359 0.5046 -0.3382 -0.1816 38913TIP3 H181844 11.774 10.157 2.303 -0.1935 -0.1436 -0.3126 38913TIP3 H281845 11.720 10.016 2.299 -0.0189 -0.2170 -0.1136 38914TIP3 OH281846 0.799 0.940 13.555 -0.1180 -0.6670 0.0143 38914TIP3 H181847 0.817 0.965 13.464 0.5163 1.1974 0.6056 38914TIP3 H281848 0.847 1.004 13.607 -1.8954 -0.5980 1.6865 38915TIP3 OH281849 5.237 3.267 10.255 -0.2394 -0.1649 0.3629 38915TIP3 H181850 5.197 3.322 10.188 1.9602 0.5153 -0.4747 38915TIP3 H281851 5.231 3.319 10.335 -0.2471 0.3059 0.0620 38916TIP3 OH281852 8.768 0.006 10.462 0.0530 0.1504 0.0033 38916TIP3 H181853 8.820 12.191 10.438 -1.2277 -0.4072 -1.1629 38916TIP3 H281854 8.779 0.067 10.388 -0.1869 0.4232 0.1920 38917TIP3 OH281855 4.150 1.543 0.117 0.3918 0.0255 -0.1385 38917TIP3 H181856 4.211 1.500 0.177 0.8186 0.6930 -0.0890 38917TIP3 H281857 4.064 1.533 0.159 0.4532 -0.9380 -0.2250 38918TIP3 OH281858 10.210 11.574 9.040 0.2134 -0.0782 -0.4738 38918TIP3 H181859 10.237 11.612 8.956 1.0385 -0.6155 -0.4646 38918TIP3 H281860 10.272 11.502 9.054 0.3530 0.2778 0.8101 38919TIP3 OH281861 7.168 0.463 2.280 0.0324 0.5045 0.4488 38919TIP3 H181862 7.247 0.502 2.319 1.8459 -1.2877 -1.1823 38919TIP3 H281863 7.162 0.377 2.320 1.3985 -1.0068 -2.2797 38920TIP3 OH281864 11.613 9.599 10.678 -0.3719 -0.3743 -0.1339 38920TIP3 H181865 11.601 9.590 10.584 -0.1268 1.6355 -0.4098 38920TIP3 H281866 11.663 9.522 10.704 0.5379 -0.3993 -1.8412 38921TIP3 OH281867 8.918 3.248 1.929 -0.4107 0.3905 0.1915 38921TIP3 H181868 8.966 3.272 1.850 -1.1814 3.0302 0.4254 38921TIP3 H281869 8.987 3.230 1.994 0.3632 3.0167 0.2146 38922TIP3 OH281870 3.633 11.137 11.771 0.0865 -0.0076 0.0096 38922TIP3 H181871 3.649 11.051 11.810 -0.5143 -0.3849 -0.5527 38922TIP3 H281872 3.715 11.158 11.725 -0.5435 -1.4160 -1.9182 38923TIP3 OH281873 7.567 6.077 8.984 0.4312 -0.2843 0.1514 38923TIP3 H181874 7.567 6.109 9.075 0.0488 1.4345 -0.4162 38923TIP3 H281875 7.655 6.098 8.952 -0.6642 3.1289 -1.1176 38924TIP3 OH281876 5.976 4.841 9.576 -0.1745 0.0501 -0.1563 38924TIP3 H181877 5.937 4.778 9.516 0.7349 -0.8665 0.1882 38924TIP3 H281878 6.028 4.898 9.519 -0.0834 -0.2259 -0.3523 38925TIP3 OH281879 2.044 5.125 12.863 0.5280 -0.2462 0.3729 38925TIP3 H181880 2.003 5.039 12.877 -1.2191 0.3497 -0.7060 38925TIP3 H281881 2.055 5.131 12.768 -0.8754 1.3213 0.2578 38926TIP3 OH281882 9.653 3.525 0.438 0.1088 -0.1760 0.1798 38926TIP3 H181883 9.599 3.450 0.462 -0.5102 0.5938 1.3038 38926TIP3 H281884 9.723 3.526 0.503 0.6984 -0.3656 -0.4471 38927TIP3 OH281885 4.667 5.144 10.766 0.7266 -0.7845 0.1565 38927TIP3 H181886 4.620 5.132 10.848 0.1028 -1.1135 -0.2406 38927TIP3 H281887 4.756 5.116 10.784 0.6560 -0.5979 0.7952 38928TIP3 OH281888 6.783 11.408 3.022 -0.9646 0.3819 -0.0926 38928TIP3 H181889 6.689 11.392 3.010 -0.4684 -1.4431 -2.3790 38928TIP3 H281890 6.823 11.321 3.017 0.9552 1.2345 -0.6036 38929TIP3 OH281891 5.510 3.416 12.961 0.5050 -0.2157 -0.0450 38929TIP3 H181892 5.565 3.488 12.992 1.4944 -1.0903 0.3195 38929TIP3 H281893 5.562 3.337 12.980 0.3950 -0.9085 -2.3845 38930TIP3 OH281894 10.551 8.488 11.252 0.5339 0.3680 0.3034 38930TIP3 H181895 10.466 8.520 11.282 1.0295 1.1037 0.9200 38930TIP3 H281896 10.563 8.405 11.299 -0.8312 -0.9203 -1.4350 38931TIP3 OH281897 7.138 9.605 3.280 -0.3424 0.6237 -0.1927 38931TIP3 H181898 7.120 9.548 3.355 -0.9377 -2.2642 -2.3596 38931TIP3 H281899 7.233 9.598 3.267 -0.4528 -0.2539 -0.6540 38932TIP3 OH281900 5.856 8.521 11.135 0.5576 -0.1415 0.0787 38932TIP3 H181901 5.811 8.538 11.218 -1.4112 2.4402 -1.3669 38932TIP3 H281902 5.787 8.528 11.069 2.1859 -1.4108 -1.8487 38933TIP3 OH281903 3.033 2.254 14.033 0.5740 -0.2691 0.5542 38933TIP3 H181904 3.087 2.185 14.071 -0.0280 -0.4757 1.0500 38933TIP3 H281905 3.071 2.270 13.947 0.1679 -1.8720 0.0448 38934TIP3 OH281906 1.999 10.547 10.390 0.4599 -0.1026 -0.0111 38934TIP3 H181907 2.034 10.536 10.301 -0.1272 0.5142 -0.3258 38934TIP3 H281908 1.912 10.509 10.387 0.2286 0.4010 0.1481 38935TIP3 OH281909 8.889 8.978 1.519 -0.4507 -0.3699 0.0608 38935TIP3 H181910 8.973 8.948 1.484 -0.3174 1.4515 -1.3637 38935TIP3 H281911 8.824 8.939 1.460 -0.2567 2.1897 -2.0757 38936TIP3 OH281912 0.830 2.750 5.074 0.2377 0.4156 -0.0899 38936TIP3 H181913 0.908 2.786 5.117 -0.0772 -0.0117 0.8880 38936TIP3 H281914 0.847 2.655 5.070 0.6984 0.5397 -1.8735 38937TIP3 OH281915 8.855 5.249 4.210 0.1945 -0.0504 0.2727 38937TIP3 H181916 8.830 5.180 4.272 0.5079 -0.5800 -0.1754 38937TIP3 H281917 8.934 5.288 4.248 -0.5920 0.8001 1.0685 38938TIP3 OH281918 10.675 2.148 9.102 0.3152 0.5731 0.0389 38938TIP3 H181919 10.712 2.150 9.014 0.3792 1.6389 0.0680 38938TIP3 H281920 10.596 2.203 9.096 -0.6559 -0.7598 0.2465 38939TIP3 OH281921 3.021 3.268 2.513 0.2206 -0.0760 -0.5840 38939TIP3 H181922 3.090 3.229 2.566 0.0527 -0.3900 -0.5945 38939TIP3 H281923 2.939 3.240 2.555 0.0799 -0.5818 -1.1879 38940TIP3 OH281924 4.968 9.634 9.636 -0.4745 0.6210 0.5216 38940TIP3 H181925 5.043 9.585 9.670 0.2827 0.6938 -0.9302 38940TIP3 H281926 4.957 9.707 9.697 0.0225 0.0695 1.2891 38941TIP3 OH281927 5.668 9.930 1.766 0.0581 0.4879 -0.2701 38941TIP3 H181928 5.704 9.891 1.846 0.7666 0.3805 -0.6327 38941TIP3 H281929 5.658 10.022 1.787 -0.1817 0.3829 0.0892 38942TIP3 OH281930 4.444 11.297 12.503 0.4415 -0.0122 0.8816 38942TIP3 H181931 4.530 11.258 12.521 -0.1925 -0.3172 3.7743 38942TIP3 H281932 4.382 11.242 12.551 -1.7165 -0.8455 -2.5114 38943TIP3 OH281933 0.932 7.715 9.629 -0.6210 -0.8230 0.4613 38943TIP3 H181934 1.018 7.750 9.651 -1.5562 3.4547 -1.5603 38943TIP3 H281935 0.951 7.634 9.581 2.1125 -1.0567 1.7652 38944TIP3 OH281936 5.736 10.680 4.801 -0.4206 -0.7199 -0.4324 38944TIP3 H181937 5.751 10.622 4.876 0.6627 1.2551 0.9682 38944TIP3 H281938 5.816 10.732 4.794 -0.8974 -0.1521 -2.3514 38945TIP3 OH281939 9.963 1.736 1.785 0.0722 -0.4013 0.2663 38945TIP3 H181940 9.886 1.739 1.729 0.6548 0.0132 -0.5346 38945TIP3 H281941 10.006 1.654 1.762 -0.1163 -0.6286 0.7071 38946TIP3 OH281942 7.380 11.946 12.445 -0.1391 0.1347 0.0688 38946TIP3 H181943 7.382 11.856 12.412 0.0615 -0.3011 1.2341 38946TIP3 H281944 7.303 11.950 12.502 -0.4329 0.8481 -0.3622 38947TIP3 OH281945 10.240 9.707 5.451 -0.7136 -0.0171 0.1880 38947TIP3 H181946 10.165 9.732 5.398 -1.3716 -1.3000 0.4664 38947TIP3 H281947 10.237 9.766 5.526 -1.7935 -0.4041 0.4732 38948TIP3 OH281948 7.410 1.263 2.819 0.1509 0.4157 0.2280 38948TIP3 H181949 7.380 1.187 2.768 -0.1848 -0.0291 1.0681 38948TIP3 H281950 7.416 1.230 2.909 1.3250 1.0175 0.3869 38949TIP3 OH281951 7.180 4.883 2.037 0.2498 0.4145 -0.1295 38949TIP3 H181952 7.201 4.922 1.952 -0.2705 -0.1942 -0.5457 38949TIP3 H281953 7.257 4.832 2.059 -0.3973 -1.1424 -1.2622 38950TIP3 OH281954 2.929 7.736 11.720 -0.4735 -0.4647 0.1720 38950TIP3 H181955 3.006 7.769 11.767 0.2579 -0.5782 -0.8984 38950TIP3 H281956 2.963 7.664 11.668 -0.8565 0.8030 -1.9315 38951TIP3 OH281957 11.465 5.780 1.290 0.2416 -0.2482 0.1712 38951TIP3 H181958 11.502 5.721 1.356 0.5847 0.7033 0.8425 38951TIP3 H281959 11.392 5.731 1.252 0.8184 -1.2925 0.3715 38952TIP3 OH281960 9.105 11.501 4.857 0.4428 0.0879 -0.0702 38952TIP3 H181961 9.024 11.512 4.907 0.8280 0.0632 0.5706 38952TIP3 H281962 9.169 11.555 4.904 0.5741 0.8684 -1.1123 38953TIP3 OH281963 9.553 10.199 2.557 -0.6408 -0.0453 0.1178 38953TIP3 H181964 9.560 10.293 2.544 0.2768 -0.3726 -2.4218 38953TIP3 H281965 9.459 10.184 2.571 -1.2610 1.0560 -2.2120 38954TIP3 OH281966 5.394 3.113 2.326 0.4495 -0.0283 -0.1539 38954TIP3 H181967 5.389 3.019 2.346 0.4124 0.1127 0.5504 38954TIP3 H281968 5.485 3.135 2.342 0.3388 0.1643 0.2356 38955TIP3 OH281969 11.558 9.548 1.983 0.0010 0.3767 0.6259 38955TIP3 H181970 11.540 9.460 1.950 2.9048 0.4499 -1.5129 38955TIP3 H281971 11.523 9.606 1.915 2.8166 0.6360 -0.7175 38956TIP3 OH281972 1.555 10.703 9.236 -0.1056 -0.0924 0.4596 38956TIP3 H181973 1.591 10.788 9.261 -1.7857 0.4892 1.0059 38956TIP3 H281974 1.511 10.719 9.153 -1.0743 -0.2269 0.9334 38957TIP3 OH281975 9.449 1.565 13.025 -0.1697 -0.2214 0.5161 38957TIP3 H181976 9.392 1.503 13.070 1.2891 -1.1414 1.1442 38957TIP3 H281977 9.402 1.587 12.944 -2.0838 0.2017 1.6814 38958TIP3 OH281978 4.229 6.074 1.102 -0.5056 0.0893 -0.0237 38958TIP3 H181979 4.193 6.160 1.123 -1.1365 -0.3821 0.8688 38958TIP3 H281980 4.153 6.020 1.083 -0.0514 0.0211 -1.8441 38959TIP3 OH281981 0.218 4.992 4.380 0.1210 -0.0853 0.5105 38959TIP3 H181982 0.250 4.906 4.407 -2.4983 -1.3379 -0.0072 38959TIP3 H281983 0.123 4.980 4.370 -0.1372 2.4693 -1.0431 38960TIP3 OH281984 7.773 10.427 10.448 -0.1722 0.2264 0.4808 38960TIP3 H181985 7.813 10.376 10.378 -0.0299 -0.2352 0.8909 38960TIP3 H281986 7.807 10.387 10.529 0.7860 1.6386 0.8126 38961TIP3 OH281987 3.847 1.953 12.190 0.4481 0.3367 0.5275 38961TIP3 H181988 3.758 1.956 12.226 0.1476 -0.4531 -0.1219 38961TIP3 H281989 3.854 1.866 12.151 0.7651 1.1563 -1.3456 38962TIP3 OH281990 9.120 0.148 3.885 0.5091 0.3897 0.0151 38962TIP3 H181991 9.172 0.164 3.806 -0.7868 3.4393 -0.3533 38962TIP3 H281992 9.032 0.129 3.852 0.3897 -0.3852 0.7291 38963TIP3 OH281993 5.004 3.410 11.393 0.8853 0.5275 -0.0170 38963TIP3 H181994 4.958 3.455 11.322 2.3015 1.4421 -0.4032 38963TIP3 H281995 4.935 3.382 11.453 -0.2268 1.0029 -1.0360 38964TIP3 OH281996 11.770 2.343 5.136 -0.1430 0.5628 0.2126 38964TIP3 H181997 11.812 2.393 5.066 -1.7448 2.6292 0.6290 38964TIP3 H281998 11.819 2.261 5.140 1.7082 1.5148 -1.4686 38965TIP3 OH281999 6.360 7.273 11.244 0.5825 -0.0798 0.6064 38965TIP3 H182000 6.341 7.364 11.267 0.0371 0.3975 -1.5448 38965TIP3 H282001 6.304 7.222 11.302 2.4897 0.7707 3.4381 38966TIP3 OH282002 1.336 5.473 3.378 0.3892 -0.1030 0.0509 38966TIP3 H182003 1.298 5.464 3.466 -0.8271 -0.6268 -0.5041 38966TIP3 H282004 1.322 5.565 3.356 0.3792 -0.0496 0.2750 38967TIP3 OH282005 0.370 10.505 13.279 1.2344 0.7154 0.4216 38967TIP3 H182006 0.337 10.568 13.216 0.6818 0.1227 0.1062 38967TIP3 H282007 0.296 10.447 13.297 2.3378 -1.3207 -1.1310 38968TIP3 OH282008 9.702 12.028 0.553 0.2122 -0.0939 -0.0969 38968TIP3 H182009 9.669 11.993 0.471 -0.9429 0.7459 -0.0128 38968TIP3 H282010 9.758 11.959 0.588 -1.3852 -1.5338 -0.2874 38969TIP3 OH282011 10.002 3.814 4.412 -0.0575 -0.3222 0.8069 38969TIP3 H182012 9.914 3.849 4.403 0.3288 1.0874 2.0635 38969TIP3 H282013 10.058 3.874 4.363 0.2056 -1.3443 -0.1928 38970TIP3 OH282014 12.223 4.598 13.249 -0.0760 -0.5869 0.2416 38970TIP3 H182015 12.155 4.609 13.182 -0.0703 0.2201 0.3625 38970TIP3 H282016 12.203 4.514 13.289 -1.1904 -0.2228 0.4847 38971TIP3 OH282017 10.592 9.379 0.046 0.3124 0.3402 -0.1218 38971TIP3 H182018 10.546 9.437 0.108 0.2882 0.4238 -0.2163 38971TIP3 H282019 10.676 9.422 0.032 0.7638 -0.2455 0.6975 38972TIP3 OH282020 2.939 2.264 3.974 0.2389 0.2138 -0.0476 38972TIP3 H182021 2.897 2.346 4.000 1.0650 1.3109 -1.9765 38972TIP3 H282022 2.868 2.210 3.941 0.0635 1.4710 -1.8669 38973TIP3 OH282023 8.905 9.513 2.626 0.1107 -0.7623 -0.8179 38973TIP3 H182024 8.957 9.449 2.577 0.5906 -1.6097 0.7329 38973TIP3 H282025 8.884 9.469 2.708 -2.9494 -0.3893 -1.2889 38974TIP3 OH282026 3.370 8.321 11.309 0.3738 -0.2608 0.3779 38974TIP3 H182027 3.464 8.307 11.325 0.6593 -0.2377 -1.1506 38974TIP3 H282028 3.338 8.358 11.391 2.4034 3.1034 -0.1771 38975TIP3 OH282029 1.950 8.675 11.605 0.0188 -0.4688 -0.4087 38975TIP3 H182030 1.912 8.726 11.533 0.0381 -1.4061 -1.0864 38975TIP3 H282031 1.930 8.584 11.584 1.9494 -0.9396 -0.3617 38976TIP3 OH282032 4.173 1.813 3.668 -0.4244 -0.1506 -0.2841 38976TIP3 H182033 4.105 1.880 3.666 -0.7164 -0.3750 1.1344 38976TIP3 H282034 4.197 1.801 3.576 -2.7587 -0.5343 -0.9216 38977TIP3 OH282035 0.588 1.722 13.590 0.1204 0.4183 0.1542 38977TIP3 H182036 0.644 1.727 13.513 -0.0312 -2.0050 -0.2002 38977TIP3 H282037 0.649 1.706 13.663 0.0379 -0.9800 -0.0514 38978TIP3 OH282038 8.866 11.358 2.519 -0.5510 -0.1899 -0.1977 38978TIP3 H182039 8.830 11.287 2.467 0.8793 -0.4241 -0.9395 38978TIP3 H282040 8.903 11.418 2.455 1.4461 -0.5841 0.4986 38979TIP3 OH282041 11.781 7.426 4.618 -0.3036 -0.4536 -0.5142 38979TIP3 H182042 11.755 7.455 4.705 -0.2136 0.6272 -0.8368 38979TIP3 H282043 11.704 7.440 4.563 -1.2896 -3.5932 -0.1392 38980TIP3 OH282044 9.707 9.478 3.446 0.4257 -0.0102 -0.1781 38980TIP3 H182045 9.713 9.429 3.364 0.4478 2.8779 -2.0607 38980TIP3 H282046 9.639 9.544 3.429 -1.3978 -0.8218 3.0676 38981TIP3 OH282047 9.030 10.693 1.556 -0.3411 0.1715 -0.0084 38981TIP3 H182048 9.079 10.691 1.474 1.5538 -0.5227 1.0676 38981TIP3 H282049 9.024 10.786 1.578 1.5703 0.2477 0.3892 38982TIP3 OH282050 8.348 8.746 1.365 -0.4263 -0.3044 0.1586 38982TIP3 H182051 8.399 8.723 1.287 0.2990 2.2103 -0.1901 38982TIP3 H282052 8.279 8.804 1.333 -1.1621 -0.5923 1.1713 38983TIP3 OH282053 2.315 8.773 2.911 0.8972 0.2440 -0.3195 38983TIP3 H182054 2.233 8.820 2.929 0.6844 -0.4127 0.5033 38983TIP3 H282055 2.288 8.683 2.893 1.5166 -0.3278 1.4108 38984TIP3 OH282056 5.483 2.864 2.368 0.2172 0.1553 0.4802 38984TIP3 H182057 5.418 2.816 2.419 0.6283 -0.1231 0.7515 38984TIP3 H282058 5.567 2.842 2.409 0.3551 1.6434 1.0308 38985TIP3 OH282059 8.748 11.064 3.010 -0.1412 0.4121 -0.5842 38985TIP3 H182060 8.702 11.124 2.951 -0.6671 0.5779 -0.0204 38985TIP3 H282061 8.786 10.998 2.952 0.9471 1.5978 -1.2673 38986TIP3 OH282062 0.066 9.390 13.410 0.0788 -0.6164 -0.2530 38986TIP3 H182063 0.037 9.476 13.381 -0.5953 -1.1069 -1.0623 38986TIP3 H282064 0.098 9.404 13.499 0.7283 0.6188 -0.6558 38987TIP3 OH282065 4.686 8.678 9.820 -1.0731 0.4485 0.2610 38987TIP3 H182066 4.691 8.626 9.739 1.7414 0.0014 0.6213 38987TIP3 H282067 4.721 8.764 9.795 2.7647 -0.5397 1.4576 38988TIP3 OH282068 1.593 7.549 11.353 -0.0848 -0.2089 0.1253 38988TIP3 H182069 1.516 7.605 11.363 -0.4722 -0.8461 0.7826 38988TIP3 H282070 1.587 7.487 11.425 0.5217 -0.8884 -0.3952 38989TIP3 OH282071 11.730 1.676 2.063 -0.0737 -0.5045 -0.4308 38989TIP3 H182072 11.724 1.580 2.062 0.8435 -0.5924 0.6574 38989TIP3 H282073 11.714 1.701 2.154 -0.5742 0.4081 -0.7540 38990TIP3 OH282074 12.142 7.356 11.180 -0.1097 0.1388 0.2447 38990TIP3 H182075 12.095 7.440 11.184 0.1761 0.2880 0.4979 38990TIP3 H282076 12.091 7.304 11.118 -0.1045 0.6226 -0.1813 38991TIP3 OH282077 2.820 1.852 13.422 0.0897 -0.3120 -0.0457 38991TIP3 H182078 2.816 1.760 13.448 -0.7048 -0.1704 0.3466 38991TIP3 H282079 2.912 1.875 13.434 0.3179 -1.0733 -0.2252 38992TIP3 OH282080 4.161 6.115 11.251 0.8635 -0.5576 -0.2178 38992TIP3 H182081 4.191 6.191 11.299 -1.2834 0.0982 0.2102 38992TIP3 H282082 4.198 6.040 11.298 -0.1170 0.1055 1.7169 38993TIP3 OH282083 8.051 11.212 9.356 -0.2837 0.0236 0.0106 38993TIP3 H182084 8.034 11.287 9.413 -4.6730 -0.0839 -0.8413 38993TIP3 H282085 8.068 11.250 9.270 -0.6430 0.0586 -0.0433 38994TIP3 OH282086 12.242 9.779 12.940 -0.5093 -0.0198 -0.6297 38994TIP3 H182087 12.199 9.770 12.855 0.5058 -0.8421 -1.0748 38994TIP3 H282088 12.185 9.838 12.989 -1.5523 -0.1963 -1.5824 38995TIP3 OH282089 1.292 2.580 10.856 0.3464 -0.2380 -0.4043 38995TIP3 H182090 1.315 2.668 10.888 0.0136 -0.0224 -0.7399 38995TIP3 H282091 1.376 2.538 10.839 0.5090 0.2285 -0.7932 38996TIP3 OH282092 6.228 12.183 8.792 -0.1896 0.0809 0.7400 38996TIP3 H182093 6.159 12.240 8.757 1.9378 2.2826 -0.1245 38996TIP3 H282094 6.301 12.195 8.732 1.5379 -0.8590 2.5512 38997TIP3 OH282095 2.392 2.864 13.532 -0.4677 -0.5125 -0.0788 38997TIP3 H182096 2.429 2.776 13.526 -1.2697 -0.8352 -0.5269 38997TIP3 H282097 2.381 2.892 13.441 -0.0846 0.1148 0.0592 38998TIP3 OH282098 9.932 0.181 9.939 0.0423 0.4735 -1.0559 38998TIP3 H182099 9.977 0.252 9.892 1.2444 -0.1529 -0.9042 38998TIP3 H282100 10.002 0.119 9.960 -0.7965 -0.1902 -0.1442 38999TIP3 OH282101 5.851 11.136 1.350 0.5394 0.0438 0.2585 38999TIP3 H182102 5.910 11.060 1.348 -0.7137 -0.9907 0.7814 38999TIP3 H282103 5.814 11.139 1.262 0.2941 -0.1976 0.3529 39000TIP3 OH282104 5.394 10.715 3.299 0.1461 -0.1409 -0.4802 39000TIP3 H182105 5.437 10.743 3.380 -2.9182 0.0239 1.2450 39000TIP3 H282106 5.391 10.620 3.306 -2.3308 -0.0503 0.9986 39001TIP3 OH282107 8.213 10.980 11.732 -0.8734 -0.2992 0.3410 39001TIP3 H182108 8.130 11.027 11.737 -1.1501 -0.7537 0.1261 39001TIP3 H282109 8.258 11.001 11.814 -2.4562 -2.3268 1.8171 39002TIP3 OH282110 4.692 6.749 13.964 0.6491 0.6772 -0.4325 39002TIP3 H182111 4.648 6.665 13.975 0.3313 0.6752 -1.6164 39002TIP3 H282112 4.780 6.735 14.000 0.9215 -0.4549 -1.5010 39003TIP3 OH282113 7.814 8.937 10.342 -0.3330 -0.3532 -0.5341 39003TIP3 H182114 7.735 8.884 10.354 -0.9115 0.9784 2.3674 39003TIP3 H282115 7.784 9.027 10.349 1.0909 0.3102 -2.2369 39004TIP3 OH282116 0.231 7.553 4.850 0.6022 0.3291 -0.2249 39004TIP3 H182117 0.233 7.619 4.919 -1.0746 -0.0972 0.2695 39004TIP3 H282118 0.210 7.471 4.896 0.4101 -0.1299 -1.1164 39005TIP3 OH282119 1.554 5.196 11.541 -0.2196 -0.2238 0.2302 39005TIP3 H182120 1.522 5.115 11.581 0.3763 0.1827 1.6245 39005TIP3 H282121 1.591 5.168 11.457 0.3374 -1.4780 0.8569 39006TIP3 OH282122 10.275 8.940 9.601 0.1090 0.4969 0.3142 39006TIP3 H182123 10.300 8.965 9.690 1.6581 -0.4216 0.1722 39006TIP3 H282124 10.198 8.883 9.612 -0.9672 2.0118 0.8924 39007TIP3 OH282125 2.515 8.986 2.733 0.4096 -0.4405 -0.0344 39007TIP3 H182126 2.524 8.903 2.781 0.3028 0.5380 1.7281 39007TIP3 H282127 2.597 9.032 2.750 0.1835 0.1160 -0.4426 39008TIP3 OH282128 2.017 0.017 10.621 0.2021 0.6108 0.6023 39008TIP3 H182129 1.970 12.231 10.689 0.8071 -0.5690 0.2514 39008TIP3 H282130 2.040 12.210 10.557 -0.1663 1.6449 -0.6697 39009TIP3 OH282131 7.624 7.453 1.491 0.3017 1.1863 -0.0198 39009TIP3 H182132 7.567 7.385 1.456 -1.6139 2.1839 0.9784 39009TIP3 H282133 7.711 7.413 1.493 -0.2637 -0.3087 -1.8583 39010TIP3 OH282134 5.398 11.642 12.235 -0.7620 0.3485 -0.6820 39010TIP3 H182135 5.308 11.611 12.224 -1.3838 1.6035 0.4934 39010TIP3 H282136 5.421 11.619 12.325 0.9140 -1.8156 -1.5631 39011TIP3 OH282137 0.889 10.308 0.585 0.0404 -0.2037 -0.5485 39011TIP3 H182138 0.844 10.315 0.501 -0.6666 0.1559 -0.1513 39011TIP3 H282139 0.943 10.387 0.590 -1.2063 0.6322 0.0644 39012TIP3 OH282140 10.497 3.099 1.874 0.6160 0.2567 -0.4160 39012TIP3 H182141 10.485 3.189 1.842 -0.0057 0.2692 -0.1590 39012TIP3 H282142 10.485 3.106 1.969 -0.1854 -0.2172 -0.4704 39013TIP3 OH282143 1.765 8.229 2.061 -0.2573 0.0513 0.0001 39013TIP3 H182144 1.825 8.302 2.042 -0.6026 0.1912 -0.5965 39013TIP3 H282145 1.770 8.218 2.156 0.2506 0.4629 0.0292 39014TIP3 OH282146 1.190 10.659 12.324 -0.2555 -0.3422 0.1486 39014TIP3 H182147 1.116 10.610 12.361 -1.5373 0.7183 -0.9323 39014TIP3 H282148 1.257 10.592 12.308 -0.1809 -1.0634 2.9181 39015TIP3 OH282149 0.548 11.143 13.844 -0.0683 -0.2162 -0.3710 39015TIP3 H182150 0.517 11.175 13.929 1.5517 0.7150 -0.0761 39015TIP3 H282151 0.471 11.146 13.788 -0.6510 1.4858 0.4464 39016TIP3 OH282152 4.663 9.090 1.323 0.3103 -1.1970 0.4212 39016TIP3 H182153 4.636 9.057 1.408 1.8222 1.5246 2.1254 39016TIP3 H282154 4.743 9.042 1.303 0.3136 -1.3999 0.9026 39017TIP3 OH282155 7.368 6.605 13.706 -0.0975 0.2283 0.2909 39017TIP3 H182156 7.400 6.604 13.616 -0.5162 -0.6758 0.1486 39017TIP3 H282157 7.407 6.684 13.744 0.7626 0.1628 -0.4284 39018TIP3 OH282158 11.975 9.327 3.866 -0.3181 -0.0418 0.2102 39018TIP3 H182159 11.996 9.384 3.792 -0.3447 -0.3795 -0.0621 39018TIP3 H282160 12.059 9.288 3.891 -0.5314 -1.1053 -0.6387 39019TIP3 OH282161 7.808 2.988 9.778 -0.5690 -0.0137 0.2456 39019TIP3 H182162 7.894 3.022 9.751 -0.9681 1.0522 0.2862 39019TIP3 H282163 7.809 2.991 9.873 -0.2127 -1.1498 0.2980 39020TIP3 OH282164 7.649 10.121 10.431 0.3446 0.0573 -0.5731 39020TIP3 H182165 7.570 10.175 10.436 0.1875 -0.2486 0.7158 39020TIP3 H282166 7.651 10.088 10.341 -1.7997 -1.1072 -0.2543 39021TIP3 OH282167 12.219 1.217 13.199 0.2940 -0.0808 0.2428 39021TIP3 H182168 12.206 1.130 13.237 1.0768 -1.4983 -2.4470 39021TIP3 H282169 0.053 1.226 13.190 0.1571 0.0865 -1.4114 39022TIP3 OH282170 8.831 7.615 9.538 0.0317 0.1276 0.6390 39022TIP3 H182171 8.888 7.689 9.519 1.0857 -0.8806 -0.2467 39022TIP3 H282172 8.840 7.601 9.633 1.6621 -0.3233 0.4428 39023TIP3 OH282173 10.800 9.226 3.629 0.5911 0.4464 -0.3805 39023TIP3 H182174 10.885 9.218 3.587 1.2353 0.6180 0.8362 39023TIP3 H282175 10.813 9.293 3.696 0.1828 -1.2128 1.4569 39024TIP3 OH282176 10.979 12.223 11.963 -0.1971 -0.1722 -0.0673 39024TIP3 H182177 10.975 12.166 12.039 -0.2543 2.6031 2.1867 39024TIP3 H282178 11.064 12.203 11.923 0.2408 -1.1119 1.2619 39025TIP3 OH282179 4.974 6.887 4.366 -0.0681 -0.4030 0.2215 39025TIP3 H182180 4.899 6.829 4.355 -1.8111 1.8898 -0.9211 39025TIP3 H282181 4.961 6.927 4.452 -1.0339 1.0510 -0.5545 39026TIP3 OH282182 12.174 5.956 9.311 0.5810 -0.0247 0.3238 39026TIP3 H182183 12.200 5.884 9.253 -1.7198 0.0178 -0.8711 39026TIP3 H282184 12.138 5.912 9.388 1.4062 -0.0920 0.6876 39027TIP3 OH282185 12.083 10.649 2.524 -0.0646 0.4396 0.9467 39027TIP3 H182186 12.156 10.688 2.475 -1.0201 0.7911 -0.2619 39027TIP3 H282187 12.101 10.670 2.615 1.2541 0.6751 0.6553 39028TIP3 OH282188 10.909 2.549 10.313 0.0913 -0.1125 0.0265 39028TIP3 H182189 10.999 2.571 10.337 -0.3588 1.5015 0.3387 39028TIP3 H282190 10.889 2.472 10.367 0.5412 0.8815 1.6794 39029TIP3 OH282191 5.154 8.940 0.992 -0.2476 -0.1218 0.0637 39029TIP3 H182192 5.247 8.951 0.974 -0.0330 -1.7901 -0.0176 39029TIP3 H282193 5.133 9.013 1.051 1.7148 -1.0676 2.0959 39030TIP3 OH282194 2.185 11.480 12.534 0.7045 0.1012 0.1945 39030TIP3 H182195 2.182 11.574 12.514 0.3391 -0.0866 -0.7011 39030TIP3 H282196 2.098 11.448 12.510 1.0739 -0.5997 -0.2444 39031TIP3 OH282197 0.937 4.066 3.747 1.1664 -0.2585 0.1326 39031TIP3 H182198 0.933 4.000 3.677 3.2957 0.1774 -0.4906 39031TIP3 H282199 0.990 4.024 3.815 1.3218 0.2832 0.3467 39032TIP3 OH282200 7.390 0.531 9.633 -0.0453 -0.6047 -0.2162 39032TIP3 H182201 7.446 0.606 9.612 -0.9309 0.0869 -0.1711 39032TIP3 H282202 7.440 0.455 9.605 -0.4622 0.1538 -3.4756 39033TIP3 OH282203 0.933 3.021 0.003 -0.3567 0.0042 -0.0724 39033TIP3 H182204 0.946 3.047 0.095 -1.5656 -1.1627 0.4637 39033TIP3 H282205 0.995 2.950 14.223 -0.7756 -0.3986 0.1103 39034TIP3 OH282206 5.628 9.163 2.672 -0.3896 0.2525 -0.2953 39034TIP3 H182207 5.685 9.166 2.748 0.5815 0.0383 -0.9912 39034TIP3 H282208 5.552 9.114 2.702 -0.4602 0.9920 0.8005 39035TIP3 OH282209 10.972 2.456 13.430 0.2973 -0.4865 -0.2758 39035TIP3 H182210 10.944 2.475 13.340 -0.2284 -1.7178 -0.3831 39035TIP3 H282211 10.946 2.366 13.445 0.4388 -0.3141 1.1102 39036TIP3 OH282212 12.254 0.005 12.778 0.5804 -0.4271 -0.1601 39036TIP3 H182213 12.160 0.007 12.758 0.6658 0.2132 -0.5079 39036TIP3 H282214 0.020 12.177 12.757 0.3079 -0.2625 -1.2542 39037TIP3 OH282215 6.290 5.878 11.936 -0.1192 -0.1169 0.0606 39037TIP3 H182216 6.375 5.872 11.981 1.1854 2.7326 -1.7342 39037TIP3 H282217 6.305 5.833 11.853 -0.5585 -0.0903 -0.0315 39038TIP3 OH282218 8.292 1.374 2.709 -0.3558 0.0791 0.2199 39038TIP3 H182219 8.372 1.423 2.696 -0.9082 1.5250 1.8640 39038TIP3 H282220 8.296 1.303 2.644 3.3134 -1.3214 1.7124 39039TIP3 OH282221 8.994 9.788 2.290 -0.2753 0.9969 0.0517 39039TIP3 H182222 8.911 9.824 2.259 -0.4855 3.0967 2.7061 39039TIP3 H282223 8.978 9.766 2.382 0.9053 -2.8284 -0.5016 39040TIP3 OH282224 3.929 0.923 13.930 0.0111 0.9436 0.2715 39040TIP3 H182225 3.896 1.003 13.890 -1.4940 0.1724 -0.1189 39040TIP3 H282226 4.022 0.922 13.908 -0.5752 0.9686 -2.6093 39041TIP3 OH282227 0.657 11.774 0.182 -0.3543 0.2158 0.2104 39041TIP3 H182228 0.630 11.822 0.261 -2.1551 1.1408 -0.8940 39041TIP3 H282229 0.751 11.792 0.174 -0.7497 2.8075 0.4156 39042TIP3 OH282230 9.958 2.633 11.474 -0.1372 -0.5851 -0.5241 39042TIP3 H182231 10.052 2.643 11.456 0.3520 -0.0025 1.9383 39042TIP3 H282232 9.934 2.550 11.433 1.9369 -1.6930 0.3620 39043TIP3 OH282233 3.732 1.782 12.748 0.0092 0.3900 -0.8390 39043TIP3 H182234 3.722 1.838 12.826 -1.5055 -0.3325 -0.4707 39043TIP3 H282235 3.672 1.709 12.763 -1.3425 0.8938 -3.2839 39044TIP3 OH282236 5.748 8.315 1.917 -0.7070 0.0748 0.1479 39044TIP3 H182237 5.736 8.368 1.838 0.3771 1.6992 1.0048 39044TIP3 H282238 5.685 8.351 1.979 0.6484 1.0177 1.0277 39045TIP3 OH282239 8.660 2.682 3.578 0.0613 -0.2357 -0.3455 39045TIP3 H182240 8.589 2.626 3.608 -0.1265 0.4440 0.5246 39045TIP3 H282241 8.649 2.764 3.626 -0.3535 1.0051 -2.4267 39046TIP3 OH282242 2.990 10.700 3.585 -0.0874 -0.2560 -0.8121 39046TIP3 H182243 3.019 10.756 3.658 -0.8009 1.1595 -1.5691 39046TIP3 H282244 2.903 10.733 3.563 0.5001 0.0317 -2.9496 39047TIP3 OH282245 9.276 9.102 12.506 0.0453 -0.1248 0.7133 39047TIP3 H182246 9.257 9.194 12.489 -0.5807 -0.3316 0.2788 39047TIP3 H282247 9.213 9.076 12.573 -0.6450 -0.5758 -0.0952 39048TIP3 OH282248 9.168 6.454 12.269 -0.8006 0.1290 -0.1726 39048TIP3 H182249 9.235 6.391 12.295 -1.4530 -0.2602 0.6275 39048TIP3 H282250 9.088 6.402 12.261 -0.9437 0.5237 -1.4759 39049TIP3 OH282251 5.825 7.797 2.489 -0.0149 0.9179 -0.5862 39049TIP3 H182252 5.896 7.748 2.530 0.1226 0.8587 -0.8870 39049TIP3 H282253 5.853 7.888 2.491 0.5176 0.7907 -1.5736 39050TIP3 OH282254 6.776 3.773 10.340 0.6570 0.5334 0.2994 39050TIP3 H182255 6.770 3.838 10.410 1.3707 1.9980 -0.9320 39050TIP3 H282256 6.870 3.755 10.333 0.5951 0.4342 -0.2907 39051TIP3 OH282257 5.350 0.296 11.032 -0.0268 0.2339 -0.2194 39051TIP3 H182258 5.305 0.289 11.117 -1.4032 -0.0649 -0.9416 39051TIP3 H282259 5.438 0.262 11.049 -0.0583 0.8097 1.2452 39052TIP3 OH282260 5.795 5.717 3.829 -0.3071 -0.4877 -0.3161 39052TIP3 H182261 5.755 5.792 3.872 1.0965 0.8736 -1.2721 39052TIP3 H282262 5.889 5.737 3.827 0.0302 -1.9742 -1.1661 39053TIP3 OH282263 1.110 0.190 1.423 0.5892 -0.7134 0.5480 39053TIP3 H182264 1.135 0.282 1.433 0.7938 -0.5067 -1.4240 39053TIP3 H282265 1.014 0.191 1.421 0.6053 -0.4344 -0.2559 39054TIP3 OH282266 10.196 2.376 9.693 -0.3242 -0.2913 0.5488 39054TIP3 H182267 10.134 2.303 9.691 -1.8789 0.9202 1.6069 39054TIP3 H282268 10.189 2.411 9.782 -0.0810 1.4996 -0.0956 39055TIP3 OH282269 11.992 4.865 13.777 0.3095 -0.1035 0.2553 39055TIP3 H182270 11.947 4.933 13.826 1.8988 0.4771 0.9701 39055TIP3 H282271 12.080 4.863 13.814 1.5360 0.2335 -2.4325 39056TIP3 OH282272 7.669 1.228 1.407 0.4866 0.6967 0.2071 39056TIP3 H182273 7.737 1.164 1.383 0.6221 1.1306 -0.5734 39056TIP3 H282274 7.594 1.204 1.353 0.8301 1.7462 -0.7793 39057TIP3 OH282275 3.206 11.335 0.216 0.1811 -0.0244 -0.0401 39057TIP3 H182276 3.255 11.259 0.248 -1.9920 -1.8053 -0.6390 39057TIP3 H282277 3.119 11.325 0.255 -0.2530 2.0639 -0.3524 39058TIP3 OH282278 0.968 9.968 3.834 0.5131 -0.1439 0.1151 39058TIP3 H182279 0.999 9.966 3.743 0.1075 -0.2546 -0.0233 39058TIP3 H282280 0.927 10.054 3.844 -0.7631 -0.6884 -0.2599 39059TIP3 OH282281 3.035 0.799 13.896 0.3448 -0.2236 -0.5658 39059TIP3 H182282 3.104 0.818 13.959 -0.1279 1.3503 -0.4708 39059TIP3 H282283 3.081 0.765 13.819 1.1956 0.4542 -0.3740 39060TIP3 OH282284 2.333 1.957 9.696 -0.6772 -0.3973 -0.5990 39060TIP3 H182285 2.302 1.879 9.743 -1.8529 -0.5082 -1.5156 39060TIP3 H282286 2.398 1.923 9.634 -2.4584 -0.9772 -2.2464 39061TIP3 OH282287 4.236 4.855 1.106 -0.3206 0.6068 0.4960 39061TIP3 H182288 4.191 4.854 1.190 0.3768 3.1516 0.9918 39061TIP3 H282289 4.329 4.845 1.128 -0.2418 -0.0300 -0.0923 39062TIP3 OH282290 2.978 2.307 1.872 -0.2648 0.3692 -0.4133 39062TIP3 H182291 2.957 2.295 1.964 -0.9284 -0.4458 -0.6625 39062TIP3 H282292 3.060 2.259 1.860 0.4225 1.4017 -0.0178 39063TIP3 OH282293 5.465 11.946 2.933 -0.0587 0.2220 -0.1389 39063TIP3 H182294 5.497 12.030 2.899 -0.5978 0.7692 0.6659 39063TIP3 H282295 5.488 11.949 3.026 -0.2442 -0.4559 -0.0705 39064TIP3 OH282296 1.514 10.420 9.632 0.6696 -0.0474 0.4207 39064TIP3 H182297 1.588 10.364 9.610 0.1455 -0.2556 -0.9114 39064TIP3 H282298 1.482 10.452 9.548 -0.3995 0.4970 1.0134 39065TIP3 OH282299 7.279 7.894 2.473 -0.5267 -0.4239 0.5747 39065TIP3 H182300 7.368 7.917 2.498 -0.2494 -1.2087 0.3340 39065TIP3 H282301 7.263 7.943 2.393 0.2704 -1.4695 -0.2557 39066TIP3 OH282302 2.420 5.723 1.861 -0.8775 0.1010 -0.1624 39066TIP3 H182303 2.426 5.643 1.913 1.6268 1.0467 1.1593 39066TIP3 H282304 2.344 5.769 1.897 -1.3992 -0.9326 0.1158 39067TIP3 OH282305 7.152 7.928 1.806 0.4181 -0.1500 0.1249 39067TIP3 H182306 7.117 7.872 1.876 -1.0041 -1.2484 -1.3696 39067TIP3 H282307 7.178 7.867 1.738 1.6760 0.9007 -0.3679 39068TIP3 OH282308 9.546 3.008 3.057 -0.1197 0.4966 0.6863 39068TIP3 H182309 9.542 3.093 3.102 -0.1984 0.7932 0.1389 39068TIP3 H282310 9.549 3.031 2.964 -1.2629 -0.1210 0.4745 39069TIP3 OH282311 9.583 10.285 3.740 -0.7207 -0.2592 -0.1927 39069TIP3 H182312 9.617 10.291 3.651 1.3409 -1.0923 0.4797 39069TIP3 H282313 9.604 10.371 3.779 0.8194 -0.7891 0.2380 39070TIP3 OH282314 3.442 10.747 12.231 -0.4107 -0.3160 0.0520 39070TIP3 H182315 3.372 10.688 12.258 -1.4293 0.3232 -1.0975 39070TIP3 H282316 3.398 10.830 12.211 0.1871 -0.6737 -3.3976 39071TIP3 OH282317 0.604 7.415 4.461 -0.6250 0.6245 -0.2990 39071TIP3 H182318 0.682 7.361 4.446 0.1522 1.6859 -0.2033 39071TIP3 H282319 0.560 7.374 4.535 1.1018 1.3214 1.1708 39072TIP3 OH282320 9.261 7.400 0.105 0.1080 -0.4426 0.2190 39072TIP3 H182321 9.278 7.312 0.072 0.3930 0.0128 -0.8737 39072TIP3 H282322 9.267 7.391 0.200 -0.0711 -1.6421 0.1295 39073TIP3 OH282323 4.240 8.444 13.315 0.4367 -0.0099 -0.5730 39073TIP3 H182324 4.186 8.513 13.278 0.0010 1.3545 2.3234 39073TIP3 H282325 4.284 8.485 13.390 -0.6460 -3.0720 1.9761 39074TIP3 OH282326 4.900 10.162 0.643 0.7898 -0.1009 0.2903 39074TIP3 H182327 4.903 10.083 0.589 1.7941 -1.1850 1.8504 39074TIP3 H282328 4.846 10.137 0.718 0.5317 0.9370 0.4594 39075TIP3 OH282329 2.958 2.719 1.398 -0.4767 -0.2069 0.1919 39075TIP3 H182330 3.006 2.666 1.462 -1.1627 0.9958 1.7581 39075TIP3 H282331 3.021 2.786 1.372 -0.0085 -1.0301 -0.8716 39076TIP3 OH282332 7.579 4.951 9.649 0.3099 -0.2336 -0.0398 39076TIP3 H182333 7.508 4.916 9.703 2.3138 -1.6926 1.8505 39076TIP3 H282334 7.592 5.040 9.681 -1.4544 0.5236 -1.3044 39077TIP3 OH282335 0.444 7.457 12.328 -0.0152 0.5356 -1.1217 39077TIP3 H182336 0.455 7.423 12.417 -2.3764 -0.0298 -0.9727 39077TIP3 H282337 0.425 7.379 12.275 0.3769 0.9816 -1.9467 39078TIP3 OH282338 5.244 11.518 11.463 0.3434 0.0254 -0.2195 39078TIP3 H182339 5.291 11.540 11.383 0.0205 -2.5773 -1.2404 39078TIP3 H282340 5.312 11.513 11.530 1.0621 -0.5126 -0.9709 39079TIP3 OH282341 1.633 5.144 13.768 0.4795 0.0272 -0.1008 39079TIP3 H182342 1.698 5.100 13.713 0.6738 -0.2727 0.3602 39079TIP3 H282343 1.568 5.076 13.786 -0.1183 0.4050 -0.7955 39080TIP3 OH282344 0.794 2.824 5.739 -0.0304 -0.1219 0.3365 39080TIP3 H182345 0.887 2.811 5.718 -0.1113 0.2625 -0.2912 39080TIP3 H282346 0.765 2.739 5.772 0.6811 -0.0895 1.0852 39081TIP3 OH282347 1.602 0.486 0.035 -0.2988 -0.8590 0.3777 39081TIP3 H182348 1.555 0.543 14.208 0.9191 0.6075 0.7537 39081TIP3 H282349 1.653 0.428 14.211 -0.3813 -0.5557 -0.0028 39082TIP3 OH282350 4.983 7.098 13.334 0.2629 0.6651 0.1682 39082TIP3 H182351 5.075 7.090 13.311 0.0033 0.8213 -0.9487 39082TIP3 H282352 4.962 7.015 13.377 0.1877 -0.6535 -2.2460 39083TIP3 OH282353 2.790 9.087 2.460 0.1171 -0.0428 -0.3428 39083TIP3 H182354 2.809 9.009 2.512 2.4596 0.8331 0.2510 39083TIP3 H282355 2.874 9.110 2.420 -1.0819 0.7030 -2.6448 39084TIP3 OH282356 10.606 1.186 11.824 0.4186 0.6129 -0.0589 39084TIP3 H182357 10.688 1.234 11.813 1.3846 -0.9933 -0.1703 39084TIP3 H282358 10.607 1.156 11.915 -0.7644 1.7739 0.3830 39085TIP3 OH282359 4.454 10.826 0.371 0.7202 -0.1436 -0.4342 39085TIP3 H182360 4.408 10.744 0.352 0.9236 -0.1863 -0.7412 39085TIP3 H282361 4.545 10.800 0.386 0.5595 -0.1207 0.6709 39086TIP3 OH282362 8.222 11.561 3.013 -0.7673 -0.3107 -0.1848 39086TIP3 H182363 8.139 11.546 2.967 -1.7967 2.8240 0.4302 39086TIP3 H282364 8.259 11.639 2.971 1.5626 -1.2103 0.0430 39087TIP3 OH282365 3.034 0.721 1.836 -0.0917 -0.0057 -0.6803 39087TIP3 H182366 2.982 0.800 1.851 -0.6865 -0.2511 -1.3709 39087TIP3 H282367 3.100 0.722 1.905 -2.0181 -0.5529 1.2845 39088TIP3 OH282368 1.288 2.310 13.867 -0.9917 0.1936 0.3605 39088TIP3 H182369 1.212 2.307 13.808 0.2695 -3.0295 -1.3644 39088TIP3 H282370 1.272 2.240 13.930 0.1911 -0.0159 0.4409 39089TIP3 OH282371 9.680 1.531 2.668 0.4828 -0.2343 -0.0416 39089TIP3 H182372 9.677 1.458 2.606 0.4448 -1.0843 0.9307 39089TIP3 H282373 9.774 1.541 2.688 0.3692 -0.9357 0.8709 39090TIP3 OH282374 5.654 1.211 10.858 0.5951 -0.2879 0.2738 39090TIP3 H182375 5.712 1.271 10.904 -0.8548 0.8300 0.7204 39090TIP3 H282376 5.607 1.164 10.928 0.5561 -0.7755 -0.0705 39091TIP3 OH282377 11.280 2.303 0.402 0.2368 -0.3698 -0.2245 39091TIP3 H182378 11.302 2.210 0.397 -1.5092 -0.8793 0.5601 39091TIP3 H282379 11.207 2.314 0.341 0.5599 0.5389 -0.4659 39092TIP3 OH282380 10.617 2.954 0.380 0.0458 0.0471 0.0466 39092TIP3 H182381 10.691 2.981 0.435 0.3247 -2.6517 1.1418 39092TIP3 H282382 10.649 2.877 0.332 -2.1716 -1.6135 1.0440 39093TIP3 OH282383 1.585 11.508 3.711 -0.5425 -0.4955 -0.5304 39093TIP3 H182384 1.659 11.516 3.770 -0.1276 -0.0811 -1.1002 39093TIP3 H282385 1.508 11.523 3.767 -0.1186 0.7280 -0.2386 39094TIP3 OH282386 4.347 9.501 12.908 -0.7569 -0.2153 0.4531 39094TIP3 H182387 4.376 9.555 12.981 -2.0802 -1.1198 1.7033 39094TIP3 H282388 4.411 9.518 12.839 1.4878 -0.5210 2.3310 39095TIP3 OH282389 12.089 3.610 1.209 -0.1745 -0.4209 0.0778 39095TIP3 H182390 12.070 3.655 1.291 0.4640 -0.4793 0.2640 39095TIP3 H282391 12.094 3.517 1.234 2.1016 -0.2727 0.4004 39096TIP3 OH282392 2.092 10.750 0.517 0.6271 -0.1341 0.8446 39096TIP3 H182393 2.102 10.769 0.610 0.9749 0.4780 0.6830 39096TIP3 H282394 2.180 10.759 0.480 0.7505 -1.6645 0.6769 39097TIP3 OH282395 7.760 10.109 12.647 -0.1640 0.3577 -0.2628 39097TIP3 H182396 7.835 10.083 12.592 -0.5894 -1.7723 0.0754 39097TIP3 H282397 7.726 10.026 12.681 -1.3992 1.4561 1.2851 39098TIP3 OH282398 3.032 2.980 13.201 -0.0924 0.1434 -0.3070 39098TIP3 H182399 2.960 2.941 13.251 1.7291 -2.1208 0.6905 39098TIP3 H282400 3.024 2.942 13.113 0.8209 -1.4540 0.2681 39099TIP3 OH282401 4.905 11.859 3.282 -0.1428 -0.1003 0.4519 39099TIP3 H182402 4.988 11.863 3.234 0.0183 -0.2504 0.7172 39099TIP3 H282403 4.915 11.784 3.341 -0.3718 0.0340 0.6607 39100TIP3 OH282404 11.000 0.325 1.455 -0.6801 -0.4133 0.4161 39100TIP3 H182405 10.980 0.387 1.526 -2.5619 -1.9115 1.2921 39100TIP3 H282406 10.915 0.295 1.425 0.1550 -1.9079 -0.5891 39101TIP3 OH282407 10.139 4.014 4.266 -0.2794 0.1085 -0.0215 39101TIP3 H182408 10.179 4.033 4.182 -0.0880 0.5445 0.1675 39101TIP3 H282409 10.198 4.052 4.331 0.8375 -2.2755 0.4578 39102TIP3 OH282410 6.861 9.692 2.450 -0.4319 -0.2551 -0.6706 39102TIP3 H182411 6.820 9.776 2.472 -0.9802 -0.5717 -0.4642 39102TIP3 H282412 6.918 9.674 2.525 0.8672 0.6565 -1.3882 39103TIP3 OH282413 6.810 0.124 4.920 -0.0148 -0.2356 0.3299 39103TIP3 H182414 6.764 0.207 4.931 -1.3987 -0.7135 -1.4723 39103TIP3 H282415 6.832 0.120 4.827 -3.0397 -3.3504 -0.4506 39104TIP3 OH282416 2.596 9.414 3.453 0.0147 -0.2880 -0.3395 39104TIP3 H182417 2.624 9.401 3.363 -1.9504 -1.7259 -0.8118 39104TIP3 H282418 2.572 9.507 3.457 2.7973 0.5096 -0.4181 39105TIP3 OH282419 2.976 0.953 8.552 0.4235 -0.5402 0.0461 39105TIP3 H182420 2.982 1.011 8.476 1.6069 0.9408 1.1756 39105TIP3 H282421 2.895 0.979 8.596 -0.3515 -1.5169 -0.7581 39106TIP3 OH282422 8.466 11.539 12.051 -0.0848 0.2715 0.3357 39106TIP3 H182423 8.533 11.479 12.085 -1.6404 -1.6413 0.2386 39106TIP3 H282424 8.455 11.605 12.119 0.8057 -0.2653 1.0182 39107TIP3 OH282425 7.285 2.157 3.272 0.2917 -0.6374 0.3520 39107TIP3 H182426 7.317 2.191 3.356 -0.4269 0.0060 0.3683 39107TIP3 H282427 7.238 2.077 3.295 0.3790 -0.6425 0.5168 39108TIP3 OH282428 7.839 0.630 2.739 -0.6333 0.3325 0.0105 39108TIP3 H182429 7.897 0.554 2.743 0.2364 1.0015 0.6382 39108TIP3 H282430 7.757 0.600 2.778 -0.3346 -0.3206 0.1484 39109TIP3 OH282431 2.273 4.242 13.387 0.0656 0.0055 0.2753 39109TIP3 H182432 2.253 4.327 13.347 -0.2435 0.3826 1.2015 39109TIP3 H282433 2.308 4.264 13.474 2.2981 -0.7211 -0.3543 39110TIP3 OH282434 5.685 7.362 10.712 -0.4924 0.2154 0.4042 39110TIP3 H182435 5.633 7.364 10.631 -0.5266 0.7199 0.4370 39110TIP3 H282436 5.626 7.325 10.777 -0.7390 0.5694 0.3862 39111TIP3 OH282437 11.945 1.190 2.581 -1.1479 0.0058 -0.0114 39111TIP3 H182438 11.885 1.116 2.575 -2.6176 0.9850 1.6989 39111TIP3 H282439 12.030 1.154 2.555 -1.8186 -2.2407 0.6766 39112TIP3 OH282440 5.947 5.722 3.146 0.3306 0.3666 0.0438 39112TIP3 H182441 5.977 5.643 3.102 0.8222 0.3179 0.4614 39112TIP3 H282442 5.930 5.784 3.075 0.5963 0.1079 -0.2484 39113TIP3 OH282443 9.538 1.662 4.329 0.3963 0.2642 0.5538 39113TIP3 H182444 9.549 1.568 4.310 0.5603 0.3142 0.3971 39113TIP3 H282445 9.469 1.690 4.269 -1.2493 -0.2370 2.1295 39114TIP3 OH282446 5.737 12.204 11.358 0.3492 0.4455 0.5680 39114TIP3 H182447 5.647 12.192 11.388 0.4448 -1.6383 0.1888 39114TIP3 H282448 5.745 12.146 11.283 1.5447 1.8779 -0.4667 39115TIP3 OH282449 0.011 11.385 13.023 -0.1964 -0.1412 0.1593 39115TIP3 H182450 12.188 11.381 13.069 -0.1265 -0.5838 0.2537 39115TIP3 H282451 0.074 11.354 13.087 -0.3329 -2.6505 -0.7884 39116TIP3 OH282452 0.937 7.012 5.391 -0.1911 0.5353 0.1132 39116TIP3 H182453 1.030 6.990 5.387 0.0216 1.5986 -1.5274 39116TIP3 H282454 0.919 7.022 5.485 0.7814 -1.8587 0.6186 39117TIP3 OH282455 10.954 9.880 3.171 0.5231 0.0171 0.0782 39117TIP3 H182456 10.914 9.800 3.206 0.4802 0.1253 0.2752 39117TIP3 H282457 11.043 9.880 3.208 0.5262 0.0567 0.0705 39118TIP3 OH282458 2.019 5.453 9.861 0.0099 -0.3053 -0.0565 39118TIP3 H182459 2.091 5.512 9.838 0.0039 0.1232 0.9543 39118TIP3 H282460 2.026 5.381 9.799 -2.3130 2.4598 -4.0020 39119TIP3 OH282461 2.496 3.946 8.725 0.0492 -0.1461 -0.6119 39119TIP3 H182462 2.587 3.976 8.717 0.0149 0.1779 0.1168 39119TIP3 H282463 2.446 4.027 8.738 -0.5596 -0.1569 -2.6219 39120TIP3 OH282464 11.108 10.035 13.576 -0.4627 -0.2061 -0.3663 39120TIP3 H182465 11.101 9.984 13.656 0.9501 -0.2421 -0.2469 39120TIP3 H282466 11.201 10.051 13.565 -0.5461 -0.7526 -2.3446 39121TIP3 OH282467 4.915 8.791 13.489 -0.4958 0.1624 -0.8104 39121TIP3 H182468 4.921 8.865 13.428 -1.1594 1.7655 0.9728 39121TIP3 H282469 4.822 8.785 13.511 -0.7112 -2.1905 -1.9899 39122TIP3 OH282470 2.779 11.940 12.298 0.1061 0.4630 -0.5224 39122TIP3 H182471 2.750 11.880 12.229 0.6440 1.6729 -1.8510 39122TIP3 H282472 2.738 12.023 12.276 1.0304 1.1002 0.0926 39123TIP3 OH282473 8.500 4.176 10.466 -0.1593 -0.1380 0.6751 39123TIP3 H182474 8.485 4.132 10.382 0.0656 -0.0131 0.5680 39123TIP3 H282475 8.454 4.259 10.458 0.4363 0.1785 0.4050 39124TIP3 OH282476 10.181 12.087 0.959 0.0982 -0.0978 0.1125 39124TIP3 H182477 10.201 12.178 0.983 -0.7305 0.7587 -2.1489 39124TIP3 H282478 10.264 12.052 0.927 0.3104 0.0175 0.5304 39125TIP3 OH282479 2.070 10.706 3.741 0.3179 -0.0962 -0.9037 39125TIP3 H182480 2.056 10.624 3.695 0.7794 -0.6579 -0.0643 39125TIP3 H282481 2.154 10.738 3.708 0.5940 -0.4414 -0.5461 39126TIP3 OH282482 5.892 5.816 1.703 0.2969 0.5397 0.5439 39126TIP3 H182483 5.821 5.873 1.673 -1.6082 -1.6503 0.5741 39126TIP3 H282484 5.963 5.831 1.641 -1.0532 1.1239 -0.9190 39127TIP3 OH282485 6.121 12.111 1.408 -0.0035 0.5900 -0.2082 39127TIP3 H182486 6.109 12.029 1.456 -2.3727 0.6483 -0.5862 39127TIP3 H282487 6.138 12.084 1.317 1.1361 0.5415 -0.0059 39128TIP3 OH282488 9.903 8.967 2.820 -0.3435 -0.1449 -0.2115 39128TIP3 H182489 9.851 9.036 2.861 -0.4089 -0.0689 -0.4227 39128TIP3 H282490 9.993 8.986 2.846 -0.1655 0.8732 -1.4364 39129TIP3 OH282491 9.283 3.875 12.034 -0.6756 -0.6508 0.0457 39129TIP3 H182492 9.259 3.916 12.116 0.0963 0.8634 -0.4326 39129TIP3 H282493 9.346 3.936 11.995 -0.3598 -1.7578 -1.2541 39130TIP3 OH282494 3.066 2.933 12.047 -0.6021 0.6775 -0.4827 39130TIP3 H182495 3.158 2.924 12.071 -1.1360 -2.1374 0.9419 39130TIP3 H282496 3.058 2.886 11.964 -0.8008 0.6740 -0.4617 39131TIP3 OH282497 8.086 5.222 10.499 -0.2741 0.6402 -0.5378 39131TIP3 H182498 8.150 5.160 10.535 -0.4114 0.9568 0.2685 39131TIP3 H282499 8.035 5.171 10.436 0.2436 0.1848 -0.5923 39132TIP3 OH282500 6.935 6.674 2.955 0.3216 -0.1712 0.2580 39132TIP3 H182501 6.925 6.579 2.955 -0.7883 -0.0745 -0.0517 39132TIP3 H282502 6.850 6.707 2.924 0.8506 0.8989 -0.1108 39133TIP3 OH282503 7.608 8.295 9.981 -0.3404 -0.4704 -0.1378 39133TIP3 H182504 7.556 8.344 10.045 0.7917 -0.0418 0.5026 39133TIP3 H282505 7.606 8.350 9.902 1.1573 0.8315 0.6649 39134TIP3 OH282506 2.569 5.206 3.985 -1.0274 0.2381 0.1859 39134TIP3 H182507 2.603 5.295 3.991 0.4238 -0.4023 2.6193 39134TIP3 H282508 2.638 5.157 3.940 -0.8600 -0.0815 0.7840 39135TIP3 OH282509 7.400 9.696 10.730 -0.9346 -0.0191 -0.5647 39135TIP3 H182510 7.452 9.721 10.807 -2.7708 -1.2065 1.1650 39135TIP3 H282511 7.441 9.742 10.657 1.0901 0.9108 1.0620 39136TIP3 OH282512 11.507 1.014 11.857 -0.3832 0.0017 0.1201 39136TIP3 H182513 11.476 0.991 11.945 0.2640 0.3259 0.4394 39136TIP3 H282514 11.521 1.109 11.861 -0.4050 0.0256 -0.3532 39137TIP3 OH282515 8.636 11.101 0.850 -0.8837 0.0493 0.1810 39137TIP3 H182516 8.622 11.008 0.832 -1.5639 0.0336 0.7641 39137TIP3 H282517 8.557 11.130 0.895 -0.4800 0.7985 0.4397 39138TIP3 OH282518 1.659 4.988 12.854 0.3368 0.1445 -0.0102 39138TIP3 H182519 1.689 4.954 12.769 -2.6689 -0.0123 -1.1081 39138TIP3 H282520 1.697 5.076 12.858 0.5027 0.1824 -1.5628 39139TIP3 OH282521 6.634 8.461 2.976 0.1220 -0.3995 -0.6851 39139TIP3 H182522 6.629 8.498 2.888 0.2086 0.9099 -0.1732 39139TIP3 H282523 6.632 8.538 3.034 0.7560 -1.1942 0.4242 39140TIP3 OH282524 11.203 5.978 11.075 0.3494 0.3640 -0.8595 39140TIP3 H182525 11.217 6.070 11.057 -0.8690 0.6412 -0.4894 39140TIP3 H282526 11.192 5.938 10.989 0.5220 0.6187 -1.0028 39141TIP3 OH282527 10.559 0.814 2.834 -0.1181 0.6866 0.1009 39141TIP3 H182528 10.486 0.803 2.895 0.0437 -0.8277 0.0599 39141TIP3 H282529 10.620 0.744 2.856 1.2470 1.8135 -0.0031 39142TIP3 OH282530 5.754 2.792 0.420 0.0320 0.1934 -0.0444 39142TIP3 H182531 5.698 2.741 0.362 -0.1609 0.5590 -0.1838 39142TIP3 H282532 5.793 2.859 0.364 -0.9256 1.1706 0.4236 39143TIP3 OH282533 6.611 7.641 5.391 0.5971 0.6545 0.0211 39143TIP3 H182534 6.600 7.568 5.453 0.1238 0.2410 -0.5463 39143TIP3 H282535 6.688 7.618 5.340 0.9511 0.9667 0.4061 39144TIP3 OH282536 5.807 4.238 10.945 -0.0695 -0.2895 0.0788 39144TIP3 H182537 5.870 4.183 10.898 -1.0417 -2.2794 0.9541 39144TIP3 H282538 5.727 4.231 10.893 -0.8008 -1.5025 1.3073 39145TIP3 OH282539 2.444 1.634 10.213 0.1991 -1.1067 0.0559 39145TIP3 H182540 2.519 1.693 10.205 0.9730 -1.9455 0.8732 39145TIP3 H282541 2.437 1.593 10.127 0.1109 -0.3787 -0.2929 39146TIP3 OH282542 11.866 9.547 2.091 -0.7844 -0.0839 -1.0106 39146TIP3 H182543 11.771 9.544 2.090 -0.7610 -1.3969 -0.8239 39146TIP3 H282544 11.893 9.462 2.125 0.4352 0.7284 0.1984 39147TIP3 OH282545 10.787 3.482 3.457 -0.3711 -0.1484 0.1442 39147TIP3 H182546 10.790 3.428 3.535 -2.2963 0.5621 0.7693 39147TIP3 H282547 10.839 3.560 3.479 -1.8340 0.5730 1.1865 39148TIP3 OH282548 10.332 6.959 8.424 0.0541 0.5885 0.3059 39148TIP3 H182549 10.319 7.046 8.386 1.2023 0.7354 0.2150 39148TIP3 H282550 10.252 6.911 8.402 -0.7371 1.7124 0.6532 39149TIP3 OH282551 5.186 7.130 12.842 0.0090 0.3331 0.3058 39149TIP3 H182552 5.142 7.071 12.781 0.1322 0.2961 0.2498 39149TIP3 H282553 5.253 7.076 12.883 0.0476 0.4048 0.3370 39150TIP3 OH282554 4.493 9.373 2.228 -0.1837 0.0417 -0.2365 39150TIP3 H182555 4.404 9.395 2.201 -0.0121 0.4487 -0.4828 39150TIP3 H282556 4.495 9.277 2.230 -0.5794 0.0288 -0.3924 39151TIP3 OH282557 9.537 5.644 1.426 0.3307 -0.3777 -0.1257 39151TIP3 H182558 9.473 5.637 1.496 0.9946 -0.7100 0.4592 39151TIP3 H282559 9.543 5.556 1.389 -2.0340 0.3080 -2.4718 39152TIP3 OH282560 2.435 7.102 13.663 -0.4073 -0.2630 0.1960 39152TIP3 H182561 2.459 7.083 13.753 0.8995 2.7840 0.6324 39152TIP3 H282562 2.498 7.169 13.635 -2.4685 0.9267 -2.0237 39153TIP3 OH282563 8.166 2.820 4.484 0.4483 -0.6546 0.1204 39153TIP3 H182564 8.171 2.873 4.405 1.5607 -1.3631 -0.3143 39153TIP3 H282565 8.123 2.739 4.457 -0.4559 -0.3454 0.5825 39154TIP3 OH282566 7.674 9.834 14.197 -0.0490 -0.4030 0.0144 39154TIP3 H182567 7.678 9.746 0.002 0.6488 -1.3105 -2.0299 39154TIP3 H282568 7.763 9.868 14.205 0.1272 -0.6423 -0.8755 39155TIP3 OH282569 1.566 8.522 10.536 0.1241 0.0971 0.2913 39155TIP3 H182570 1.495 8.459 10.522 -0.9828 1.4910 -0.7434 39155TIP3 H282571 1.521 8.605 10.555 1.4601 1.0530 -0.5203 39156TIP3 OH282572 7.030 1.845 10.439 -0.5114 0.6502 -0.2784 39156TIP3 H182573 6.937 1.822 10.432 -0.8302 2.1486 -1.5793 39156TIP3 H282574 7.063 1.792 10.512 -2.6809 1.0305 1.0579 39157TIP3 OH282575 10.308 8.984 2.685 0.2889 0.1177 0.5188 39157TIP3 H182576 10.314 8.996 2.780 1.1437 -0.9271 0.6159 39157TIP3 H282577 10.395 8.954 2.659 -0.2343 -0.6441 -0.4292 39158TIP3 OH282578 11.192 8.711 3.512 -0.0759 0.3725 0.0484 39158TIP3 H182579 11.189 8.615 3.507 -2.6264 0.4678 -2.5918 39158TIP3 H282580 11.266 8.736 3.457 -0.3127 -0.0701 -0.4792 39159TIP3 OH282581 6.103 0.367 11.609 0.1316 0.0989 0.2603 39159TIP3 H182582 6.192 0.334 11.599 -0.1570 -0.6704 0.1908 39159TIP3 H282583 6.048 0.289 11.614 -0.6868 0.5536 -1.0165 39160TIP3 OH282584 12.169 10.090 2.576 0.0168 0.0141 -0.4071 39160TIP3 H182585 12.220 10.037 2.516 -2.0618 0.5646 -2.8088 39160TIP3 H282586 12.165 10.176 2.536 -3.9849 -0.3773 -1.2461 39161TIP3 OH282587 1.623 3.902 8.368 0.6055 -0.4895 0.7179 39161TIP3 H182588 1.666 3.818 8.382 1.8216 -0.4278 -2.0098 39161TIP3 H282589 1.670 3.962 8.427 2.7507 -0.9181 -0.4394 39162TIP3 OH282590 1.102 10.746 3.671 -0.1362 -0.0279 0.3394 39162TIP3 H182591 1.076 10.795 3.749 -0.1786 0.4868 0.0028 39162TIP3 H282592 1.020 10.721 3.629 -0.1126 -0.2488 0.4244 39163TIP3 OH282593 2.370 8.522 0.760 0.3452 -0.0465 0.6519 39163TIP3 H182594 2.399 8.459 0.826 1.3777 -0.6687 -0.3595 39163TIP3 H282595 2.309 8.472 0.705 1.4983 -0.3481 -0.4146 39164TIP3 OH282596 1.001 10.584 2.634 -0.3082 0.4447 -0.2783 39164TIP3 H182597 1.018 10.655 2.696 2.0501 -0.0397 -0.2476 39164TIP3 H282598 0.934 10.531 2.675 -0.5696 1.4850 0.6908 39165TIP3 OH282599 1.292 2.598 1.852 -0.4899 -0.9504 -0.3872 39165TIP3 H182600 1.208 2.643 1.863 0.3852 0.9317 -0.9892 39165TIP3 H282601 1.357 2.660 1.886 0.6705 -2.3996 0.1355 39166TIP3 OH282602 0.512 4.390 1.356 -0.3240 0.0337 -0.0161 39166TIP3 H182603 0.444 4.440 1.400 0.8708 1.8396 -0.1131 39166TIP3 H282604 0.581 4.380 1.422 -1.5744 -4.0335 0.9682 39167TIP3 OH282605 1.273 5.630 11.287 -0.2077 -0.2473 0.1470 39167TIP3 H182606 1.210 5.702 11.292 -1.7992 -1.5764 0.2557 39167TIP3 H282607 1.226 5.555 11.323 1.4195 -1.3427 0.1035 39168TIP3 OH282608 0.767 12.003 2.080 0.0846 0.0647 0.3453 39168TIP3 H182609 0.737 11.933 2.022 -0.7314 1.7165 -1.2959 39168TIP3 H282610 0.698 12.069 2.077 1.5700 1.6900 0.5272 39169TIP3 OH282611 8.991 11.540 11.668 0.2423 0.8571 -0.0059 39169TIP3 H182612 8.923 11.478 11.695 -0.1656 0.1931 -2.3201 39169TIP3 H282613 9.030 11.570 11.750 -1.4484 -0.3132 1.3037 39170TIP3 OH282614 8.725 0.970 9.526 0.3266 0.1820 0.2149 39170TIP3 H182615 8.760 0.961 9.614 0.6988 2.2077 0.3170 39170TIP3 H282616 8.778 0.910 9.473 1.4194 0.3943 1.0307 39171TIP3 OH282617 9.030 8.198 0.135 -0.1646 -0.0396 -0.4277 39171TIP3 H182618 8.939 8.189 0.164 0.5186 -0.2831 1.7688 39171TIP3 H282619 9.050 8.291 0.148 -0.6082 0.4400 -2.6812 39172TIP3 OH282620 3.922 5.611 0.747 -0.2423 -0.0802 0.2903 39172TIP3 H182621 4.013 5.637 0.762 0.3677 -1.0312 -1.4503 39172TIP3 H282622 3.871 5.691 0.764 0.8590 0.3966 1.5550 39173TIP3 OH282623 6.401 11.559 5.368 -0.1158 0.5448 0.1998 39173TIP3 H182624 6.348 11.479 5.366 0.6627 -0.0955 2.0908 39173TIP3 H282625 6.375 11.603 5.449 1.0987 1.0033 0.3670 39174TIP3 OH282626 10.833 6.723 11.222 -0.1556 -0.6376 0.0227 39174TIP3 H182627 10.901 6.656 11.231 0.9190 0.5579 1.0548 39174TIP3 H282628 10.880 6.806 11.218 -1.5671 0.3487 2.0909 39175TIP3 OH282629 4.512 7.349 1.810 -0.7075 0.4380 0.4744 39175TIP3 H182630 4.536 7.262 1.841 -0.5488 0.0704 -0.6493 39175TIP3 H282631 4.474 7.334 1.723 -1.7394 1.3749 0.7470 39176TIP3 OH282632 0.253 5.672 1.400 0.4116 -0.6425 -0.0299 39176TIP3 H182633 0.270 5.766 1.393 -1.1381 -0.4659 -3.5621 39176TIP3 H282634 0.219 5.647 1.314 -1.4277 -4.0070 1.4605 39177TIP3 OH282635 0.415 2.590 8.826 0.5145 -0.4187 0.8340 39177TIP3 H182636 0.404 2.671 8.876 -0.6631 -0.5737 0.8555 39177TIP3 H282637 0.506 2.565 8.839 0.9914 1.0793 0.5698 39178TIP3 OH282638 1.073 5.607 14.015 -0.2891 0.0727 0.0500 39178TIP3 H182639 1.065 5.627 14.108 2.0427 -1.2933 0.6220 39178TIP3 H282640 1.011 5.535 14.000 0.2195 -0.5466 0.8591 39179TIP3 OH282641 9.530 2.233 4.204 -0.2074 -0.1301 -0.0879 39179TIP3 H182642 9.592 2.266 4.139 -1.0852 -0.6878 -1.2603 39179TIP3 H282643 9.523 2.140 4.186 -1.1617 -0.1274 0.1817 39180TIP3 OH282644 5.450 6.732 4.003 -0.2291 0.6759 0.1585 39180TIP3 H182645 5.516 6.687 4.056 -1.7013 -0.2750 1.2737 39180TIP3 H282646 5.465 6.699 3.914 1.1216 0.9101 0.2760 39181TIP3 OH282647 1.953 10.506 9.564 0.8035 0.0941 -0.5655 39181TIP3 H182648 2.025 10.503 9.502 0.5765 -0.3773 -0.8087 39181TIP3 H282649 1.892 10.571 9.528 2.0110 2.0039 0.6496 39182TIP3 OH282650 1.367 0.291 9.753 -0.3761 -0.0955 0.0476 39182TIP3 H182651 1.426 0.231 9.708 -1.8501 -0.6639 -1.1980 39182TIP3 H282652 1.325 0.236 9.820 -1.0645 -0.2341 -0.4964 39183TIP3 OH282653 7.634 4.052 9.203 0.7003 0.0010 0.3380 39183TIP3 H182654 7.718 4.081 9.238 1.1912 0.1153 -0.8571 39183TIP3 H282655 7.657 3.985 9.139 -0.2502 -1.1710 1.1932 39184TIP3 OH282656 2.323 0.765 1.969 0.6227 0.4915 -0.1402 39184TIP3 H182657 2.412 0.770 1.934 0.4169 -2.1014 -1.2882 39184TIP3 H282658 2.335 0.754 2.063 1.4831 0.7008 -0.2190 39185TIP3 OH282659 7.924 2.741 12.445 -0.5385 0.5708 0.5176 39185TIP3 H182660 7.912 2.831 12.415 -2.0186 0.5153 0.8825 39185TIP3 H282661 7.890 2.741 12.535 1.2024 0.0805 1.2247 39186TIP3 OH282662 0.039 4.793 1.568 -0.2742 -0.1781 0.0777 39186TIP3 H182663 0.017 4.826 1.655 1.2803 0.6939 0.1720 39186TIP3 H282664 0.019 4.866 1.509 1.5361 0.3774 0.0881 39187TIP3 OH282665 4.760 5.457 1.151 0.0821 -0.3630 0.1100 39187TIP3 H182666 4.830 5.478 1.089 0.5634 0.0714 0.7899 39187TIP3 H282667 4.699 5.530 1.144 -0.6183 -1.0120 -0.8981 39188TIP3 OH282668 10.272 11.533 13.964 -0.0092 0.2340 0.0231 39188TIP3 H182669 10.302 11.574 13.883 -2.1100 -0.8097 -1.3838 39188TIP3 H282670 10.178 11.551 13.966 0.1041 0.7966 2.6089 39189TIP3 OH282671 9.439 2.541 4.503 0.1938 -0.2726 0.1727 39189TIP3 H182672 9.418 2.482 4.431 -1.4118 -0.1401 0.5055 39189TIP3 H282673 9.437 2.486 4.581 0.0992 -0.0550 0.3256 39190TIP3 OH282674 12.133 9.124 12.702 -0.3462 0.7815 -0.3590 39190TIP3 H182675 12.229 9.121 12.695 -0.4076 -0.8243 -0.9213 39190TIP3 H282676 12.117 9.173 12.783 1.0593 -1.5100 1.4304 39191TIP3 OH282677 9.629 4.349 4.461 -0.2119 0.4639 -0.3693 39191TIP3 H182678 9.603 4.334 4.370 -0.5910 1.7892 -0.5028 39191TIP3 H282679 9.699 4.415 4.456 -0.5227 0.8620 0.3077 39192TIP3 OH282680 11.334 1.776 1.963 -0.0787 0.4118 -0.0173 39192TIP3 H182681 11.270 1.844 1.943 -0.9805 0.1220 1.7330 39192TIP3 H282682 11.285 1.695 1.965 0.7475 -0.1294 -0.7314 39193TIP3 OH282683 10.743 8.107 1.310 -0.5335 0.2261 0.4443 39193TIP3 H182684 10.719 8.114 1.403 0.3729 0.2524 0.6810 39193TIP3 H282685 10.661 8.124 1.264 -1.3941 -1.4588 1.2433 39194TIP3 OH282686 3.428 7.226 11.169 -0.1103 -0.3709 -0.6033 39194TIP3 H182687 3.345 7.215 11.216 -0.0716 1.1750 -0.1129 39194TIP3 H282688 3.402 7.253 11.081 -0.1410 -0.5639 -0.6537 39195TIP3 OH282689 7.256 4.167 13.024 0.5481 0.4015 -0.1852 39195TIP3 H182690 7.311 4.172 12.945 -0.0853 -2.0622 -0.8757 39195TIP3 H282691 7.318 4.161 13.096 1.1621 0.3177 -0.7090 39196TIP3 OH282692 11.101 9.171 11.164 0.5594 -1.0221 -0.3783 39196TIP3 H182693 11.150 9.129 11.093 -1.2550 -1.3414 -1.5331 39196TIP3 H282694 11.039 9.229 11.119 -0.8953 -1.5035 0.8916 39197TIP3 OH282695 5.727 7.435 12.242 -0.2571 -0.4214 0.0009 39197TIP3 H182696 5.803 7.485 12.213 0.5520 -0.3203 2.1374 39197TIP3 H282697 5.687 7.404 12.161 1.8815 -0.2264 -1.2050 39198TIP3 OH282698 1.621 12.191 4.826 0.1014 -0.5511 -0.2670 39198TIP3 H182699 1.534 12.229 4.820 0.5168 0.4004 -0.4497 39198TIP3 H282700 1.674 12.242 4.764 0.2665 -2.6326 -1.9741 39199TIP3 OH282701 4.087 2.356 1.739 -0.5372 0.1907 0.6675 39199TIP3 H182702 4.079 2.277 1.793 -1.3632 0.4772 0.9820 39199TIP3 H282703 3.997 2.375 1.711 -0.5317 1.6316 1.4900 39200TIP3 OH282704 10.792 3.434 12.406 0.0839 0.0899 -0.4735 39200TIP3 H182705 10.725 3.371 12.431 1.6338 -0.6914 2.0219 39200TIP3 H282706 10.772 3.513 12.457 0.1773 0.4146 -0.9269 39201TIP3 OH282707 0.163 6.141 10.936 -0.0600 0.3198 -0.3850 39201TIP3 H182708 0.077 6.105 10.955 -0.1311 0.9369 0.4861 39201TIP3 H282709 0.182 6.201 11.008 1.5164 -0.5258 -0.0381 39202TIP3 OH282710 10.167 3.424 2.468 0.3687 0.3158 0.5303 39202TIP3 H182711 10.124 3.339 2.459 -0.8871 0.6138 2.9176 39202TIP3 H282712 10.260 3.403 2.473 0.0330 -1.1016 2.1178 39203TIP3 OH282713 9.175 11.315 9.913 -0.7910 -0.2126 0.4951 39203TIP3 H182714 9.145 11.388 9.858 1.1556 1.4566 1.4967 39203TIP3 H282715 9.095 11.277 9.948 -2.0123 -0.3447 -2.1920 39204TIP3 OH282716 6.019 5.332 2.807 0.4065 0.7740 0.1637 39204TIP3 H182717 6.080 5.310 2.736 -0.4720 1.3408 -0.7962 39204TIP3 H282718 6.023 5.257 2.866 1.8771 0.7177 0.0289 39205TIP3 OH282719 5.181 11.223 11.617 -0.1252 -0.2118 0.9130 39205TIP3 H182720 5.141 11.311 11.618 0.4393 0.0855 -0.3172 39205TIP3 H282721 5.175 11.196 11.525 -0.6702 -1.6624 1.3457 39206TIP3 OH282722 7.698 9.565 10.682 -0.1058 0.0486 0.2020 39206TIP3 H182723 7.735 9.634 10.627 -1.2632 0.6132 0.1116 39206TIP3 H282724 7.710 9.596 10.772 1.5468 -0.7545 0.2973 39207TIP3 OH282725 6.252 3.356 4.293 -0.6071 -0.2524 -0.4078 39207TIP3 H182726 6.161 3.384 4.283 -0.3106 0.6460 -0.7513 39207TIP3 H282727 6.295 3.430 4.337 -0.2221 -1.0142 0.5354 39208TIP3 OH282728 5.296 0.376 13.066 -0.7861 -0.2195 0.0047 39208TIP3 H182729 5.221 0.389 13.125 -0.0392 0.5360 0.8062 39208TIP3 H282730 5.362 0.334 13.121 -1.2407 -2.6512 -1.1729 39209TIP3 OH282731 6.081 9.638 3.656 -0.0928 -0.1542 -0.1238 39209TIP3 H182732 6.051 9.664 3.569 1.1118 0.5733 -0.3511 39209TIP3 H282733 6.049 9.706 3.715 -0.9916 -0.6981 0.0256 39210TIP3 OH282734 7.713 1.800 3.561 0.3411 -0.1053 -0.0232 39210TIP3 H182735 7.690 1.878 3.510 -0.5176 -0.2402 0.1509 39210TIP3 H282736 7.800 1.776 3.529 0.6682 0.9943 0.0089 39211TIP3 OH282737 11.276 10.497 0.809 0.1495 -0.0103 -0.2251 39211TIP3 H182738 11.321 10.438 0.869 1.7352 0.4261 -0.9458 39211TIP3 H282739 11.185 10.468 0.811 0.4423 -0.9294 1.2612 39212TIP3 OH282740 4.373 4.160 1.619 -0.7333 -0.2036 0.1974 39212TIP3 H182741 4.446 4.101 1.640 -2.1713 -1.6609 1.2844 39212TIP3 H282742 4.411 4.248 1.627 1.1683 -0.9223 -0.3354 39213TIP3 OH282743 8.825 6.664 10.894 0.0851 -0.4705 0.3351 39213TIP3 H182744 8.914 6.649 10.861 0.3488 -1.0216 1.2635 39213TIP3 H282745 8.787 6.727 10.833 1.1751 -0.0932 0.0256 39214TIP3 OH282746 3.551 8.277 12.846 0.4097 -0.3067 0.4703 39214TIP3 H182747 3.605 8.349 12.814 1.2149 0.1466 2.6127 39214TIP3 H282748 3.466 8.289 12.804 0.4883 1.9845 0.8151 39215TIP3 OH282749 6.705 10.157 13.373 -0.6017 -0.2692 -0.2612 39215TIP3 H182750 6.727 10.231 13.430 0.7731 -0.7775 -0.0719 39215TIP3 H282751 6.644 10.192 13.309 0.8401 1.3377 -0.8319 39216TIP3 OH282752 5.286 9.860 9.596 -0.3230 -0.2083 -0.1480 39216TIP3 H182753 5.298 9.881 9.688 0.1770 2.8878 -0.8299 39216TIP3 H282754 5.259 9.942 9.555 2.2085 -0.7310 -3.2485 39217TIP3 OH282755 9.853 10.078 9.295 -0.4480 -0.1161 -0.2057 39217TIP3 H182756 9.790 10.149 9.289 -1.8874 -1.2565 0.7987 39217TIP3 H282757 9.823 10.012 9.232 -0.4673 -0.8105 0.5098 39218TIP3 OH282758 9.089 0.447 11.041 0.3902 0.2435 -0.3582 39218TIP3 H182759 9.046 0.532 11.039 1.0896 0.5928 -0.5875 39218TIP3 H282760 9.117 0.433 10.950 0.1938 -0.2741 -0.3416 39219TIP3 OH282761 8.590 6.100 0.663 -0.1880 -0.0541 -0.7586 39219TIP3 H182762 8.672 6.071 0.702 1.6314 1.1422 -3.3967 39219TIP3 H282763 8.536 6.021 0.657 -0.2349 -0.4671 3.0411 39220TIP3 OH282764 12.062 11.292 2.433 -0.1673 -0.2032 -0.1250 39220TIP3 H182765 12.134 11.265 2.491 0.0422 1.6624 0.5464 39220TIP3 H282766 12.017 11.361 2.481 0.4773 1.9813 -2.4238 39221TIP3 OH282767 1.301 10.568 0.645 -0.7371 0.2048 0.5212 39221TIP3 H182768 1.395 10.550 0.658 -0.8477 0.1120 1.2625 39221TIP3 H282769 1.296 10.662 0.631 -0.6646 0.4664 2.0425 39222TIP3 OH282770 3.315 4.013 5.015 0.4670 0.1044 0.4709 39222TIP3 H182771 3.241 3.962 4.983 -0.4689 0.1063 2.5254 39222TIP3 H282772 3.300 4.022 5.109 2.4364 1.1754 0.7368 39223TIP3 OH282773 9.878 1.094 1.536 -0.4138 0.7001 -0.1618 39223TIP3 H182774 9.793 1.123 1.568 -0.3304 -0.0535 0.7923 39223TIP3 H282775 9.888 1.137 1.451 -2.2491 -0.0897 -0.8228 39224TIP3 OH282776 10.597 2.000 4.414 -0.3143 0.4271 0.4420 39224TIP3 H182777 10.607 2.069 4.479 -0.9934 1.3297 -0.3829 39224TIP3 H282778 10.654 2.026 4.342 0.7084 -0.7454 0.7763 39225TIP3 OH282779 9.830 6.422 13.622 -0.4346 -0.4722 0.4227 39225TIP3 H182780 9.841 6.331 13.593 -0.6658 -0.4691 0.3222 39225TIP3 H282781 9.863 6.422 13.711 -1.5337 -0.9366 0.8573 39226TIP3 OH282782 10.252 2.787 0.404 0.1105 0.2652 0.1210 39226TIP3 H182783 10.319 2.829 0.457 0.0749 1.1748 -0.5334 39226TIP3 H282784 10.178 2.776 0.464 0.0720 1.2813 0.2809 39227TIP3 OH282785 8.342 3.815 13.514 -0.3836 0.1174 0.6093 39227TIP3 H182786 8.266 3.816 13.572 0.2170 -0.9858 1.4572 39227TIP3 H282787 8.320 3.750 13.447 0.1868 -0.9840 1.4439 39228TIP3 OH282788 11.096 7.323 0.412 -0.1094 0.0429 0.2630 39228TIP3 H182789 11.075 7.375 0.335 -0.4173 -0.6207 -0.1094 39228TIP3 H282790 11.186 7.294 0.397 -1.0390 -2.3087 -1.1606 39229TIP3 OH282791 5.321 4.915 9.291 -0.2499 0.2067 -0.1572 39229TIP3 H182792 5.304 4.894 9.199 0.8234 -1.2403 -0.0670 39229TIP3 H282793 5.282 5.001 9.303 -0.6351 0.3258 -1.9019 39230TIP3 OH282794 12.186 10.535 13.102 -0.1441 -0.2375 0.3896 39230TIP3 H182795 12.164 10.582 13.183 0.3002 -2.3381 1.8246 39230TIP3 H282796 12.108 10.541 13.048 -0.5575 0.9887 1.0907 39231TIP3 OH282797 3.849 8.551 10.035 -0.4170 -0.2728 -0.1047 39231TIP3 H182798 3.816 8.464 10.061 0.8796 -1.1812 -1.3574 39231TIP3 H282799 3.930 8.561 10.086 -0.1557 -0.1430 -0.5463 39232TIP3 OH282800 4.879 0.758 12.724 0.4314 0.2772 0.3786 39232TIP3 H182801 4.820 0.690 12.691 0.2978 0.6287 -0.1201 39232TIP3 H282802 4.966 0.729 12.699 0.4451 -0.0793 0.8254 39233TIP3 OH282803 4.939 7.652 2.064 -0.0061 -0.5620 -0.1557 39233TIP3 H182804 4.994 7.698 2.000 1.4265 -1.3148 0.4839 39233TIP3 H282805 4.911 7.573 2.018 1.7448 -1.5462 0.3537 39234TIP3 OH282806 6.645 0.234 12.338 0.0581 0.0922 -0.4367 39234TIP3 H182807 6.680 0.169 12.400 1.3774 0.3726 -0.8568 39234TIP3 H282808 6.616 0.306 12.393 0.9268 0.2053 -0.1015 39235TIP3 OH282809 12.089 11.469 3.173 -0.3840 0.7081 -0.0438 39235TIP3 H182810 12.084 11.497 3.264 0.7494 1.2061 -0.1211 39235TIP3 H282811 12.132 11.542 3.128 1.5485 -0.6167 -0.4689 39236TIP3 OH282812 4.655 10.225 11.478 0.2816 -0.2345 -0.7023 39236TIP3 H182813 4.692 10.313 11.464 0.7292 0.1644 2.3822 39236TIP3 H282814 4.729 10.171 11.502 -0.4228 -0.6629 0.5859 39237TIP3 OH282815 9.570 0.235 2.531 0.0448 -0.1553 -0.0658 39237TIP3 H182816 9.517 0.262 2.456 0.1034 -0.3942 -0.1969 39237TIP3 H282817 9.597 0.145 2.510 0.1052 -0.2058 0.2169 39238TIP3 OH282818 11.551 10.674 2.681 -0.3077 0.3187 0.3160 39238TIP3 H182819 11.588 10.707 2.599 -2.0324 0.8255 -0.2962 39238TIP3 H282820 11.594 10.726 2.749 1.1513 -0.1145 -0.2261 39239TIP3 OH282821 4.960 9.714 1.323 0.2608 -0.9575 0.0971 39239TIP3 H182822 5.026 9.716 1.255 -1.1696 0.1896 -1.3326 39239TIP3 H282823 4.955 9.804 1.355 -0.3649 -1.0986 0.4263 39240TIP3 OH282824 3.549 9.287 1.525 -0.1833 0.4132 -0.0571 39240TIP3 H182825 3.536 9.227 1.598 0.2129 1.0164 0.5241 39240TIP3 H282826 3.476 9.269 1.465 -0.9027 0.3701 0.8061 39241TIP3 OH282827 3.272 4.176 4.074 0.0722 0.1028 -0.7585 39241TIP3 H182828 3.263 4.083 4.051 1.1852 -0.2654 0.1644 39241TIP3 H282829 3.276 4.221 3.990 -1.0060 -0.6088 -1.2255 39242TIP3 OH282830 8.612 3.267 1.181 0.2879 -0.1382 -0.0312 39242TIP3 H182831 8.545 3.211 1.141 -1.3401 0.6613 1.4378 39242TIP3 H282832 8.691 3.212 1.184 0.0324 -0.7793 -2.6938 39243TIP3 OH282833 8.082 11.483 2.107 0.3496 -1.0971 0.0335 39243TIP3 H182834 8.093 11.463 2.014 2.9400 -1.3252 0.3130 39243TIP3 H282835 8.064 11.398 2.148 0.8536 -1.2648 -0.0806 39244TIP3 OH282836 10.761 6.834 3.070 -0.2970 0.0893 -0.0247 39244TIP3 H182837 10.723 6.870 3.150 1.3261 0.9101 0.4060 39244TIP3 H282838 10.770 6.740 3.088 0.2433 0.2949 0.8535 39245TIP3 OH282839 3.793 0.585 4.919 0.2771 0.2239 -0.4084 39245TIP3 H182840 3.780 0.591 4.825 -0.2589 1.8300 -0.2637 39245TIP3 H282841 3.779 0.675 4.951 -2.1850 -0.7374 1.5094 39246TIP3 OH282842 7.523 10.497 2.590 0.1779 0.0772 0.4229 39246TIP3 H182843 7.580 10.419 2.594 -0.5513 -0.4588 0.4736 39246TIP3 H282844 7.546 10.547 2.669 -1.9393 -1.9386 2.4950 39247TIP3 OH282845 0.415 3.318 11.462 -0.2784 0.4054 0.5062 39247TIP3 H182846 0.467 3.323 11.542 -1.5749 -0.4417 1.4443 39247TIP3 H282847 0.358 3.395 11.465 -0.7675 0.0394 0.7295 39248TIP3 OH282848 6.455 10.860 5.095 0.3019 0.4464 -0.3202 39248TIP3 H182849 6.530 10.861 5.035 0.0407 -0.2688 -0.6734 39248TIP3 H282850 6.495 10.860 5.182 0.6981 0.7896 -0.4962 39249TIP3 OH282851 6.015 7.428 13.886 -0.2829 0.0022 0.7169 39249TIP3 H182852 6.057 7.384 13.960 1.6424 -0.8047 -0.7554 39249TIP3 H282853 5.946 7.481 13.925 0.6651 -0.3841 3.0773 39250TIP3 OH282854 0.375 3.971 0.534 -0.1067 -0.0642 0.2376 39250TIP3 H182855 0.344 3.911 0.602 2.1761 0.2487 1.6553 39250TIP3 H282856 0.307 4.038 0.527 0.3802 0.9166 3.5728 39251TIP3 OH282857 12.004 5.233 2.427 -0.1543 -0.6065 0.5745 39251TIP3 H182858 12.011 5.250 2.521 1.9085 0.5582 0.2789 39251TIP3 H282859 11.983 5.319 2.389 1.1246 -0.5992 -0.1724 39252TIP3 OH282860 4.337 3.258 9.806 -0.2102 -0.3288 -0.5087 39252TIP3 H182861 4.279 3.185 9.829 -1.2096 0.9248 1.2083 39252TIP3 H282862 4.424 3.229 9.830 -0.6491 -0.8407 0.5067 39253TIP3 OH282863 0.191 7.935 14.046 -0.0057 -0.1756 0.0128 39253TIP3 H182864 0.189 7.962 14.137 -2.5192 1.1737 -0.3241 39253TIP3 H282865 0.139 8.001 14.000 -0.7554 -2.0070 -2.0160 39254TIP3 OH282866 2.064 9.772 13.276 0.2496 -1.2487 0.1033 39254TIP3 H182867 2.100 9.727 13.200 -0.0743 -2.1486 0.4636 39254TIP3 H282868 1.971 9.785 13.255 0.5391 0.1761 -0.4133 39255TIP3 OH282869 8.489 6.497 3.918 0.2652 0.6783 0.0679 39255TIP3 H182870 8.512 6.589 3.909 -0.0790 1.0520 2.3587 39255TIP3 H282871 8.466 6.487 4.011 -2.3315 -1.1050 -0.6504 39256TIP3 OH282872 12.156 9.417 12.598 -0.2958 0.2656 -0.4674 39256TIP3 H182873 12.172 9.343 12.538 -0.4916 0.8127 -1.2167 39256TIP3 H282874 12.099 9.381 12.666 -0.1255 -0.3592 -0.6456 39257TIP3 OH282875 0.652 5.284 2.829 -0.7588 -0.7470 0.9851 39257TIP3 H182876 0.577 5.239 2.790 -0.8754 -2.3010 2.8568 39257TIP3 H282877 0.686 5.222 2.893 3.6064 -1.1003 -1.3184 39258TIP3 OH282878 8.976 11.121 3.293 0.1739 0.0833 -0.6696 39258TIP3 H182879 9.013 11.139 3.379 -0.5208 0.8806 -0.5162 39258TIP3 H282880 8.981 11.026 3.284 0.1515 -0.0258 0.3073 39259TIP3 OH282881 3.039 6.826 0.819 0.6188 -0.4501 -0.2927 39259TIP3 H182882 3.105 6.886 0.785 1.0929 -0.1191 1.1285 39259TIP3 H282883 3.089 6.765 0.874 0.0140 -1.5567 -0.9421 39260TIP3 OH282884 10.247 5.929 10.332 0.3934 -0.1292 0.4172 39260TIP3 H182885 10.270 6.006 10.382 -1.3166 -0.3320 1.5984 39260TIP3 H282886 10.329 5.900 10.292 1.0267 2.4341 -0.3118 39261TIP3 OH282887 6.406 8.179 11.316 0.8727 0.0091 -0.0405 39261TIP3 H182888 6.324 8.141 11.286 0.4492 1.5826 -0.9869 39261TIP3 H282889 6.381 8.262 11.355 2.1600 1.5419 -2.2767 39262TIP3 OH282890 7.661 11.514 2.625 0.3878 -0.0811 -0.8638 39262TIP3 H182891 7.665 11.457 2.548 -1.6387 -0.8162 -0.4892 39262TIP3 H282892 7.568 11.517 2.647 0.7503 1.3891 0.6277 39263TIP3 OH282893 2.153 8.552 2.490 -0.1442 0.0735 0.9845 39263TIP3 H182894 2.192 8.464 2.483 0.8795 0.6491 -4.1138 39263TIP3 H282895 2.228 8.610 2.504 -0.4293 0.4221 1.0839 39264TIP3 OH282896 4.180 2.726 11.208 -0.2041 -0.4029 -0.3302 39264TIP3 H182897 4.098 2.774 11.217 -0.0836 -0.4355 1.2094 39264TIP3 H282898 4.171 2.677 11.126 -1.4703 0.0505 -0.4757 39265TIP3 OH282899 0.821 8.822 2.620 0.1151 -0.3259 -0.0285 39265TIP3 H182900 0.733 8.785 2.615 0.3792 -1.0443 0.3817 39265TIP3 H282901 0.813 8.897 2.678 -0.3583 0.0347 -0.5478 39266TIP3 OH282902 6.990 1.614 2.938 -0.6723 -0.2235 0.0136 39266TIP3 H182903 6.902 1.590 2.965 -1.2093 2.3037 0.7943 39266TIP3 H282904 7.042 1.535 2.950 -2.2669 -1.0250 2.2137 39267TIP3 OH282905 10.886 8.220 12.603 0.1182 -0.3587 0.3045 39267TIP3 H182906 10.958 8.244 12.544 1.0577 -1.8156 0.7965 39267TIP3 H282907 10.928 8.208 12.688 -0.8696 -0.3326 0.8100 39268TIP3 OH282908 0.221 11.482 11.268 -0.6058 0.1550 -0.6446 39268TIP3 H182909 0.215 11.388 11.284 -0.0786 0.2070 -0.1120 39268TIP3 H282910 0.132 11.514 11.280 -0.3088 0.1702 2.0921 39269TIP3 OH282911 10.451 8.716 8.739 0.3298 0.3512 0.0104 39269TIP3 H182912 10.395 8.652 8.694 1.3325 0.0399 -0.8413 39269TIP3 H282913 10.427 8.800 8.701 0.5685 0.1967 -0.4846 39270TIP3 OH282914 12.014 0.344 1.486 -0.5881 -0.0210 0.0209 39270TIP3 H182915 12.060 0.266 1.456 -0.8301 -0.1964 0.0993 39270TIP3 H282916 12.013 0.337 1.581 -1.5818 -0.5012 -0.0066 39271TIP3 OH282917 4.998 10.605 11.239 -0.4848 0.1504 0.0470 39271TIP3 H182918 5.005 10.689 11.194 1.1917 0.3800 0.6761 39271TIP3 H282919 5.040 10.543 11.179 0.5792 0.2311 0.6852 39272TIP3 OH282920 7.837 8.011 13.781 0.6183 -0.1479 0.1767 39272TIP3 H182921 7.813 7.971 13.698 0.9288 -0.8719 0.4225 39272TIP3 H282922 7.920 8.055 13.764 0.3711 0.2342 -0.0480 39273TIP3 OH282923 12.145 10.485 4.339 0.4942 -0.2826 0.1522 39273TIP3 H182924 12.205 10.533 4.281 1.6068 -0.8115 0.8420 39273TIP3 H282925 12.125 10.547 4.409 -2.9389 1.3509 -1.9750 39274TIP3 OH282926 8.728 11.390 13.600 0.1879 0.1338 -0.6738 39274TIP3 H182927 8.696 11.435 13.522 0.0844 1.2563 -0.0111 39274TIP3 H282928 8.807 11.438 13.625 -0.7837 0.9917 0.9475 39275TIP3 OH282929 0.983 1.940 14.017 -0.4430 -0.0835 -0.0846 39275TIP3 H182930 1.037 1.971 13.945 3.4530 -1.8667 1.7641 39275TIP3 H282931 0.954 2.020 14.062 0.9808 0.9857 -1.0000 39276TIP3 OH282932 4.863 10.874 9.185 0.2906 0.1452 0.1786 39276TIP3 H182933 4.843 10.819 9.109 2.0335 0.0698 -0.2643 39276TIP3 H282934 4.890 10.958 9.148 1.2829 0.0651 0.7007 39277TIP3 OH282935 3.101 9.861 2.146 -0.0544 -0.5959 -0.5870 39277TIP3 H182936 3.170 9.913 2.104 -0.0563 -1.3378 -1.5293 39277TIP3 H282937 3.105 9.886 2.238 -0.7591 1.8915 -1.1474 39278TIP3 OH282938 5.655 2.932 10.070 -0.1988 -0.1534 0.1374 39278TIP3 H182939 5.691 2.865 10.127 -1.8195 -0.8268 0.4193 39278TIP3 H282940 5.607 2.883 10.002 -0.0411 0.6859 -0.6047 39279TIP3 OH282941 10.435 0.784 13.067 -0.2410 -0.1322 -0.7428 39279TIP3 H182942 10.362 0.723 13.052 0.3672 -0.8920 -0.6685 39279TIP3 H282943 10.408 0.835 13.143 -0.5509 -0.6334 -0.5113 39280TIP3 OH282944 1.910 1.610 12.648 -0.1609 -0.0954 -0.0497 39280TIP3 H182945 1.840 1.579 12.706 -0.0290 0.1464 0.2368 39280TIP3 H282946 1.912 1.545 12.578 -0.2331 -0.4628 0.2826 39281TIP3 OH282947 11.046 0.702 4.494 -0.0097 0.2351 0.3203 39281TIP3 H182948 10.995 0.621 4.490 1.4326 -0.6470 -1.5443 39281TIP3 H282949 10.993 0.766 4.444 0.7298 -0.7376 -1.8191 39282TIP3 OH282950 11.975 7.369 3.376 -0.3473 -0.3264 -0.3338 39282TIP3 H182951 11.888 7.407 3.387 -0.0423 0.1947 0.3600 39282TIP3 H282952 12.034 7.429 3.423 0.3204 -0.9364 -0.3703 39283TIP3 OH282953 11.310 7.971 11.062 -0.3204 0.0712 0.5282 39283TIP3 H182954 11.218 7.998 11.058 -0.0341 1.0451 0.1678 39283TIP3 H282955 11.318 7.906 10.993 -0.1580 1.9051 -1.2662 39284TIP3 OH282956 8.270 0.827 2.642 -0.4935 0.1209 -0.0766 39284TIP3 H182957 8.244 0.735 2.633 -0.2664 0.2052 -1.9233 39284TIP3 H282958 8.227 0.856 2.722 -0.6065 -1.5770 0.5178 39285TIP3 OH282959 6.417 9.510 11.628 0.6513 -0.1462 0.4186 39285TIP3 H182960 6.333 9.533 11.668 0.9206 1.3419 0.1715 39285TIP3 H282961 6.431 9.576 11.561 0.3845 -2.3496 -1.9869 39286TIP3 OH282962 10.146 0.634 2.553 0.2630 -0.1136 0.0167 39286TIP3 H182963 10.140 0.726 2.576 -0.7457 -0.4374 1.1144 39286TIP3 H282964 10.241 0.617 2.548 0.4591 1.1321 -0.9461 39287TIP3 OH282965 0.097 7.648 10.362 0.4555 0.1481 -0.0788 39287TIP3 H182966 0.011 7.690 10.359 0.3398 -0.1001 -0.2352 39287TIP3 H282967 0.078 7.554 10.364 0.7407 0.0439 -1.3495 39288TIP3 OH282968 9.103 10.495 13.281 0.0726 -0.1499 0.3022 39288TIP3 H182969 9.156 10.467 13.206 -0.3755 -0.3057 0.0437 39288TIP3 H282970 9.060 10.415 13.312 -0.4938 0.0874 0.1315 39289TIP3 OH282971 4.586 3.422 2.414 -0.4116 -0.6902 -0.1196 39289TIP3 H182972 4.649 3.368 2.364 -0.1640 -0.3930 -0.1305 39289TIP3 H282973 4.604 3.511 2.386 -0.4479 -0.5464 0.3122 39290TIP3 OH282974 9.502 10.068 3.281 0.1400 -0.4450 -0.0969 39290TIP3 H182975 9.476 10.111 3.199 -0.2270 -0.9630 -0.2651 39290TIP3 H282976 9.538 9.984 3.253 1.4905 0.0125 0.1786 39291TIP3 OH282977 3.611 3.758 9.911 0.1770 0.4412 0.2102 39291TIP3 H182978 3.537 3.816 9.893 -1.1273 -0.9738 0.8380 39291TIP3 H282979 3.637 3.778 10.001 -0.1822 0.1435 0.3798 39292TIP3 OH282980 5.371 9.272 1.363 -0.5223 0.4017 -0.6029 39292TIP3 H182981 5.369 9.367 1.370 -0.2077 0.3260 0.8300 39292TIP3 H282982 5.357 9.241 1.452 -0.1222 -0.8902 -0.9667 39293TIP3 OH282983 6.677 4.883 1.705 -0.1536 -0.6636 0.6585 39293TIP3 H182984 6.750 4.933 1.740 0.2456 -0.3009 -0.6317 39293TIP3 H282985 6.702 4.865 1.614 -2.0344 0.2276 -0.0865 39294TIP3 OH282986 0.285 5.433 2.808 -0.0339 0.4621 -0.1104 39294TIP3 H182987 0.197 5.467 2.792 -0.5068 0.8240 2.7503 39294TIP3 H282988 0.271 5.341 2.832 0.3410 0.5228 0.3690 39295TIP3 OH282989 1.994 11.546 11.172 -0.0266 0.0526 0.1969 39295TIP3 H182990 1.989 11.463 11.124 0.2907 -0.3502 0.8533 39295TIP3 H282991 2.062 11.532 11.238 -1.3438 0.1435 1.6358 39296TIP3 OH282992 0.126 10.612 3.426 -0.3187 0.2446 0.3372 39296TIP3 H182993 0.192 10.545 3.412 -0.2361 0.6633 -1.5666 39296TIP3 H282994 0.172 10.695 3.411 -0.8721 0.6154 0.6602 39297TIP3 OH282995 2.102 1.610 5.885 -0.2853 -0.2197 -0.0289 39297TIP3 H182996 2.068 1.698 5.900 0.3478 0.5591 -2.7413 39297TIP3 H282997 2.193 1.614 5.915 -0.2254 0.0694 -0.2490 39298TIP3 OH282998 5.743 3.359 3.138 0.2775 0.0490 0.4511 39298TIP3 H182999 5.803 3.383 3.208 -0.2980 1.8200 0.3915 39298TIP3 H283000 5.680 3.431 3.135 0.5702 0.2958 -2.2146 39299TIP3 OH283001 6.852 4.249 2.725 -0.0987 0.1258 0.4546 39299TIP3 H183002 6.771 4.251 2.775 -0.3464 0.1898 0.0520 39299TIP3 H283003 6.857 4.335 2.683 -0.8590 -0.5775 -1.1514 39300TIP3 OH283004 0.254 11.561 2.163 -0.3582 -0.2464 -0.5312 39300TIP3 H183005 0.346 11.539 2.153 -0.4387 -1.3349 0.8033 39300TIP3 H283006 0.224 11.580 2.074 1.1881 0.3829 -0.9576 39301TIP3 OH283007 1.822 11.663 5.430 -0.5369 -0.3264 -0.2087 39301TIP3 H183008 1.783 11.718 5.361 0.6839 -1.4855 -1.8794 39301TIP3 H283009 1.884 11.721 5.474 0.5832 -0.2470 -1.8122 39302TIP3 OH283010 4.047 11.502 1.358 -0.0343 -0.1906 0.1343 39302TIP3 H183011 4.010 11.418 1.385 3.0484 -1.2959 1.4151 39302TIP3 H283012 4.141 11.485 1.348 1.0459 3.4516 2.1478 39303TIP3 OH283013 8.356 11.947 12.273 -0.5131 0.1656 -0.3177 39303TIP3 H183014 8.381 12.039 12.263 -0.2429 0.6072 3.1254 39303TIP3 H283015 8.289 11.948 12.341 -0.4678 -2.2025 -0.1574 39304TIP3 OH283016 8.233 8.351 4.007 0.3438 0.6634 0.2666 39304TIP3 H183017 8.236 8.397 3.923 -2.3940 -0.0366 -0.3068 39304TIP3 H283018 8.237 8.259 3.984 -0.6306 0.4582 0.8847 39305TIP3 OH283019 7.999 1.625 9.814 -0.9500 0.2029 0.4209 39305TIP3 H183020 8.044 1.682 9.876 0.8597 -1.5206 0.8065 39305TIP3 H283021 7.906 1.631 9.838 -0.5694 1.4495 1.6826 39306TIP3 OH283022 5.170 12.222 13.527 0.3314 -0.8634 -0.3701 39306TIP3 H183023 5.198 12.258 13.611 1.8801 1.3237 -1.7161 39306TIP3 H283024 5.172 12.128 13.539 1.4402 -0.6249 1.7565 39307TIP3 OH283025 7.650 4.608 12.161 -1.0598 -0.3767 0.6091 39307TIP3 H183026 7.574 4.653 12.124 0.4323 2.2111 0.3957 39307TIP3 H283027 7.648 4.629 12.254 -0.4710 -0.0286 0.5514 39308TIP3 OH283028 6.259 9.129 2.665 0.2024 -1.1671 0.4593 39308TIP3 H183029 6.347 9.094 2.680 1.1337 0.6742 -0.3581 39308TIP3 H283030 6.220 9.069 2.601 1.1440 -1.5836 0.2577 39309TIP3 OH283031 11.291 8.086 10.250 -0.3583 -0.5562 -0.2838 39309TIP3 H183032 11.278 8.096 10.344 -0.8159 -0.0814 -0.3945 39309TIP3 H283033 11.299 8.175 10.217 -1.8046 -0.6355 -0.9152 39310TIP3 OH283034 3.641 2.678 0.055 0.0944 0.2485 -0.0456 39310TIP3 H183035 3.627 2.687 0.149 -0.1707 0.7242 -0.1267 39310TIP3 H283036 3.602 2.594 0.032 1.4243 -0.5534 0.5094 39311TIP3 OH283037 4.695 4.353 2.249 -0.5279 -0.2555 0.0430 39311TIP3 H183038 4.754 4.407 2.197 0.1164 -1.0326 -0.0503 39311TIP3 H283039 4.640 4.416 2.295 -1.0314 0.4513 -1.4638 39312TIP3 OH283040 10.585 1.521 12.378 -0.0711 0.4150 -0.2356 39312TIP3 H183041 10.625 1.586 12.436 -0.7413 0.9687 -0.3731 39312TIP3 H283042 10.609 1.550 12.290 2.1995 -1.2433 -0.2634 39313TIP3 OH283043 1.528 12.041 4.119 0.1606 0.4391 0.6901 39313TIP3 H183044 1.581 12.009 4.192 0.7018 -1.0933 -0.3099 39313TIP3 H283045 1.556 11.987 4.044 0.4588 2.7182 -0.9337 39314TIP3 OH283046 4.936 7.907 11.823 0.5801 0.2521 -0.5925 39314TIP3 H183047 4.899 7.987 11.859 2.7364 1.6154 -1.2086 39314TIP3 H283048 4.980 7.865 11.897 -0.7348 -0.5392 -0.2195 39315TIP3 OH283049 2.154 12.071 3.218 -0.1576 0.4012 0.2491 39315TIP3 H183050 2.078 12.085 3.274 -0.5037 0.2955 -0.1858 39315TIP3 H283051 2.136 12.124 3.140 0.1940 0.3403 0.1244 39316TIP3 OH283052 1.206 5.009 5.104 -0.5152 -0.4382 0.3610 39316TIP3 H183053 1.153 5.072 5.055 0.8720 -0.8773 -1.8479 39316TIP3 H283054 1.168 5.009 5.191 -1.5921 2.2264 -0.0055 39317TIP3 OH283055 1.886 4.686 10.615 -0.0033 0.5862 -0.3562 39317TIP3 H183056 1.892 4.778 10.638 -2.1577 1.0473 -1.4565 39317TIP3 H283057 1.820 4.682 10.546 -1.3061 -1.9732 0.8871 39318TIP3 OH283058 8.343 9.409 2.434 -0.4656 -0.1586 -0.1114 39318TIP3 H183059 8.439 9.410 2.428 -0.5454 -0.8891 -2.5012 39318TIP3 H283060 8.322 9.482 2.493 1.4863 1.1273 -0.9060 39319TIP3 OH283061 11.229 5.428 10.826 -0.0072 0.3787 0.7096 39319TIP3 H183062 11.148 5.443 10.778 0.0270 0.2900 0.6257 39319TIP3 H283063 11.207 5.359 10.889 0.4810 -0.9274 -0.5157 39320TIP3 OH283064 9.105 11.033 8.985 -0.8988 -0.8024 0.2880 39320TIP3 H183065 9.193 11.071 8.980 0.8015 -4.3532 0.3245 39320TIP3 H283066 9.056 11.078 8.916 1.4760 0.0433 -0.9648 39321TIP3 OH283067 11.619 3.542 4.689 0.4004 -0.2194 -0.6868 39321TIP3 H183068 11.648 3.479 4.754 1.3160 -0.1124 -0.9760 39321TIP3 H283069 11.637 3.627 4.729 -1.8655 -0.0565 0.1851 39322TIP3 OH283070 0.654 9.548 1.451 0.1952 -0.3358 -1.0300 39322TIP3 H183071 0.646 9.531 1.357 -1.2213 0.5480 -1.1019 39322TIP3 H283072 0.573 9.513 1.489 1.2403 -1.7143 0.0499 39323TIP3 OH283073 0.274 7.121 14.194 0.3096 0.3701 0.3257 39323TIP3 H183074 0.287 7.160 14.108 -1.9774 0.2911 -0.1258 39323TIP3 H283075 0.354 7.142 0.009 0.6416 2.5471 -1.0285 39324TIP3 OH283076 2.743 2.390 12.807 0.4472 0.3832 0.0016 39324TIP3 H183077 2.813 2.436 12.853 0.4966 0.3685 -0.0580 39324TIP3 H283078 2.734 2.436 12.724 1.7984 -0.8279 -0.8837 39325TIP3 OH283079 2.025 1.432 13.488 -0.0171 0.2555 -0.0803 39325TIP3 H183080 1.974 1.453 13.410 -0.5549 -0.5021 0.0527 39325TIP3 H283081 1.962 1.429 13.559 0.4321 0.6878 0.3422 39326TIP3 OH283082 7.281 4.293 1.621 0.6323 -0.7915 -0.1450 39326TIP3 H183083 7.334 4.369 1.645 -0.9361 -0.5705 3.1388 39326TIP3 H283084 7.242 4.316 1.536 2.3662 0.8230 -0.5635 39327TIP3 OH283085 12.131 7.036 3.492 0.4630 0.9633 0.6074 39327TIP3 H183086 12.214 7.080 3.474 1.3421 -0.8011 0.1506 39327TIP3 H283087 12.157 6.951 3.529 -1.1053 -0.1326 -0.7182 39328TIP3 OH283088 6.672 4.077 12.314 0.5421 -0.3590 -0.1617 39328TIP3 H183089 6.736 4.146 12.299 -0.4442 0.4927 -0.6313 39328TIP3 H283090 6.597 4.121 12.354 -0.2560 -1.0720 -0.8110 39329TIP3 OH283091 8.209 2.384 3.118 0.3574 0.5651 0.0232 39329TIP3 H183092 8.197 2.415 3.207 -0.8087 -0.1378 0.1322 39329TIP3 H283093 8.202 2.288 3.124 0.7665 0.4740 -0.7453 39330TIP3 OH283094 11.769 12.207 4.563 -0.1635 0.7252 0.7200 39330TIP3 H183095 11.793 12.114 4.560 -1.1265 0.4725 -0.4313 39330TIP3 H283096 11.793 12.236 4.651 -1.7080 -1.1608 1.8646 39331TIP3 OH283097 2.548 10.040 11.539 -0.3347 -0.0612 -0.7366 39331TIP3 H183098 2.615 10.012 11.476 -0.5946 -2.4052 -0.0735 39331TIP3 H283099 2.522 10.127 11.509 1.7130 0.1650 -2.0525 39332TIP3 OH283100 6.765 5.027 4.437 -0.0113 0.0159 -0.2127 39332TIP3 H183101 6.680 5.045 4.396 -0.2963 0.3830 0.5276 39332TIP3 H283102 6.819 5.102 4.415 0.7634 -1.0875 -2.3260 39333TIP3 OH283103 7.931 8.907 13.945 0.2953 -0.7391 0.3254 39333TIP3 H183104 7.916 8.907 13.851 3.4703 0.8339 -0.3321 39333TIP3 H283105 8.008 8.852 13.957 2.0639 1.7558 1.4245 39334TIP3 OH283106 6.710 5.178 8.917 0.8211 -0.0767 0.1295 39334TIP3 H183107 6.635 5.204 8.970 -0.6934 -2.0596 -0.8763 39334TIP3 H283108 6.704 5.082 8.912 1.8095 -0.0978 -2.2642 39335TIP3 OH283109 4.062 9.461 0.860 -0.4225 0.0554 -0.1194 39335TIP3 H183110 4.096 9.464 0.950 0.7506 -3.0392 -0.3505 39335TIP3 H283111 3.979 9.414 0.868 -0.7160 0.4926 -0.5733 39336TIP3 OH283112 7.972 10.035 12.475 0.1993 -0.3040 0.2363 39336TIP3 H183113 8.009 9.946 12.470 -0.4229 -0.7888 3.0305 39336TIP3 H283114 8.036 10.085 12.525 -0.4313 0.2918 0.4582 39337TIP3 OH283115 7.413 7.378 12.564 -0.4813 -0.1347 0.1104 39337TIP3 H183116 7.472 7.399 12.491 0.2377 0.0122 0.7225 39337TIP3 H283117 7.339 7.334 12.522 0.7410 -1.6777 -0.5448 39338TIP3 OH283118 0.188 4.985 1.814 -0.6591 -0.3152 0.4109 39338TIP3 H183119 0.210 4.893 1.827 -1.7419 -0.5131 0.9648 39338TIP3 H283120 0.093 4.988 1.819 -0.6667 0.7742 -0.0658 39339TIP3 OH283121 9.758 11.024 1.856 0.2734 0.1521 -0.7421 39339TIP3 H183122 9.754 11.002 1.949 -0.7538 0.1610 -0.7737 39339TIP3 H283123 9.671 11.059 1.835 0.0120 -1.1142 -1.9991 39340TIP3 OH283124 9.626 2.036 10.649 0.2485 0.0311 0.0431 39340TIP3 H183125 9.700 2.002 10.599 -0.0297 1.5085 -1.4711 39340TIP3 H283126 9.666 2.089 10.718 0.7106 2.3122 -1.8346 39341TIP3 OH283127 5.358 3.425 9.372 -0.7367 -0.2360 0.2327 39341TIP3 H183128 5.293 3.446 9.439 1.0841 -0.5879 2.2244 39341TIP3 H283129 5.392 3.340 9.398 -0.4872 -0.7674 -1.6405 39342TIP3 OH283130 10.829 1.825 0.877 0.8588 -0.5827 -0.0782 39342TIP3 H183131 10.847 1.854 0.966 0.4188 0.5065 -0.3270 39342TIP3 H283132 10.892 1.872 0.822 0.5314 -0.5434 -0.4303 39343TIP3 OH283133 8.072 10.261 1.272 0.6665 -0.2380 0.2115 39343TIP3 H183134 7.993 10.213 1.249 1.9119 -1.7571 -1.0899 39343TIP3 H283135 8.101 10.222 1.354 -0.3297 0.8771 1.1310 39344TIP3 OH283136 0.090 3.748 11.274 0.6619 0.1288 -0.5393 39344TIP3 H183137 0.144 3.732 11.196 1.4901 -0.7649 0.1823 39344TIP3 H283138 0.128 3.826 11.314 0.2701 0.5568 -0.9882 39345TIP3 OH283139 11.537 9.317 4.785 0.1138 0.1075 0.0373 39345TIP3 H183140 11.511 9.232 4.818 0.7550 -0.2169 -0.2709 39345TIP3 H283141 11.532 9.375 4.861 -1.7946 0.1474 -0.0757 39346TIP3 OH283142 5.032 11.407 3.228 0.3048 -0.0698 -0.2630 39346TIP3 H183143 5.005 11.411 3.136 0.6205 0.7318 -0.3259 39346TIP3 H283144 5.127 11.394 3.224 0.4755 1.0207 -0.0660 39347TIP3 OH283145 9.499 1.764 2.306 -0.2870 -0.5680 -0.0814 39347TIP3 H183146 9.534 1.841 2.350 -0.1545 0.0040 -1.1704 39347TIP3 H283147 9.405 1.780 2.300 0.0815 1.0113 -3.0928 39348TIP3 OH283148 12.121 2.519 3.139 -0.1033 -0.5386 0.4806 39348TIP3 H183149 12.136 2.605 3.177 -1.0042 0.8120 -1.9813 39348TIP3 H283150 12.208 2.491 3.110 0.0476 0.0002 0.4061 39349TIP3 OH283151 8.882 3.449 2.590 0.0383 0.3280 -0.4027 39349TIP3 H183152 8.910 3.423 2.502 -0.2654 -0.1489 -0.3630 39349TIP3 H283153 8.835 3.532 2.577 -0.5403 -0.0476 -0.7758 39350TIP3 OH283154 4.254 0.881 2.523 0.5780 0.1746 -0.1522 39350TIP3 H183155 4.300 0.938 2.462 1.8755 -0.4877 0.1706 39350TIP3 H283156 4.269 0.793 2.489 -2.7781 0.0088 -1.5961 39351TIP3 OH283157 0.972 1.341 5.230 -0.2184 -0.2873 0.0981 39351TIP3 H183158 1.013 1.388 5.157 -0.2836 -0.7884 -0.2684 39351TIP3 H283159 0.894 1.392 5.251 1.0123 1.1566 1.3646 39352TIP3 OH283160 1.773 8.309 13.877 -0.0518 -0.4676 0.5476 39352TIP3 H183161 1.782 8.214 13.889 -0.3958 -0.4556 0.9560 39352TIP3 H283162 1.686 8.319 13.837 -0.2000 -0.3015 0.9062 39353TIP3 OH283163 4.193 9.471 9.098 0.0005 -0.0278 -0.0118 39353TIP3 H183164 4.123 9.442 9.039 1.3002 -1.8823 -0.6992 39353TIP3 H283165 4.273 9.465 9.046 1.2551 -2.0915 1.9799 39354TIP3 OH283166 10.683 6.040 11.512 -0.0806 0.1978 0.5313 39354TIP3 H183167 10.705 6.120 11.559 0.0379 1.0798 -0.9536 39354TIP3 H283168 10.602 6.061 11.465 -0.0469 -0.5500 0.1208 39355TIP3 OH283169 10.203 0.056 2.548 0.4187 -0.1688 0.0264 39355TIP3 H183170 10.187 12.229 2.582 -0.6085 -0.4740 -1.1735 39355TIP3 H283171 10.222 0.042 2.455 -0.0205 0.8825 -0.2301 39356TIP3 OH283172 0.137 6.468 3.809 0.3794 0.0789 -0.5614 39356TIP3 H183173 0.179 6.421 3.737 -1.0360 -1.0691 -0.6652 39356TIP3 H283174 0.071 6.407 3.842 0.6815 0.7581 1.4152 39357TIP3 OH283175 1.232 6.930 11.637 -0.1084 0.1493 -0.4144 39357TIP3 H183176 1.257 6.850 11.590 0.0899 0.2153 -0.4212 39357TIP3 H283177 1.281 7.000 11.593 0.4809 0.1441 0.2244 39358TIP3 OH283178 9.134 1.105 0.174 -0.2556 -0.3694 0.2818 39358TIP3 H183179 9.139 1.024 0.224 -1.9671 -0.4772 0.3149 39358TIP3 H283180 9.212 1.103 0.117 2.0207 -0.0415 3.1269 39359TIP3 OH283181 4.285 10.420 3.300 -0.8663 0.6639 0.0046 39359TIP3 H183182 4.250 10.382 3.381 -1.3276 -0.4028 -0.6709 39359TIP3 H283183 4.243 10.505 3.292 0.4834 1.5707 1.7654 39360TIP3 OH283184 10.346 5.770 14.084 -0.3718 -0.0779 -0.3614 39360TIP3 H183185 10.295 5.741 14.008 0.8530 -1.4552 -0.7138 39360TIP3 H283186 10.437 5.773 14.052 -0.1140 1.8182 0.3777 39361TIP3 OH283187 3.366 0.420 8.814 0.3837 0.4917 -0.4766 39361TIP3 H183188 3.420 0.487 8.857 0.0289 0.6433 -0.2587 39361TIP3 H283189 3.319 0.468 8.746 -0.6750 0.6950 0.3646 39362TIP3 OH283190 0.169 11.642 10.530 0.4449 0.4951 -0.3424 39362TIP3 H183191 0.186 11.614 10.440 0.3408 -2.7064 0.5164 39362TIP3 H283192 0.074 11.656 10.533 0.6669 2.4276 -1.1211 39363TIP3 OH283193 4.480 2.793 3.768 0.4247 -0.4687 -0.7097 39363TIP3 H183194 4.420 2.764 3.836 2.2486 1.0181 1.7141 39363TIP3 H283195 4.425 2.841 3.705 -1.1367 -0.6272 0.4833 39364TIP3 OH283196 9.155 5.238 1.950 -0.9110 0.2599 0.2669 39364TIP3 H183197 9.121 5.148 1.952 -2.3740 0.7956 0.7306 39364TIP3 H283198 9.118 5.279 2.028 -0.9058 1.4975 -0.3572 39365TIP3 OH283199 8.259 4.591 10.060 0.2011 0.1486 -1.0417 39365TIP3 H183200 8.198 4.521 10.083 0.4719 -0.2451 -1.5083 39365TIP3 H283201 8.207 4.655 10.012 0.2229 -0.3546 -1.7502 39366TIP3 OH283202 4.345 5.880 4.360 -0.5806 0.5239 0.0582 39366TIP3 H183203 4.313 5.970 4.364 1.0866 1.2252 -1.1524 39366TIP3 H283204 4.392 5.875 4.277 -0.9572 -1.5958 -0.0836 39367TIP3 OH283205 0.016 5.685 12.748 -0.0899 -0.7232 0.4557 39367TIP3 H183206 0.095 5.726 12.714 0.5639 -1.4746 1.0311 39367TIP3 H283207 12.227 5.661 12.670 0.6917 -1.0923 0.0540 39368TIP3 OH283208 4.943 10.155 10.503 -0.2059 0.3596 -0.0334 39368TIP3 H183209 4.901 10.097 10.567 -2.0756 -0.4725 -1.9086 39368TIP3 H283210 5.031 10.168 10.537 -0.5716 -1.4629 1.8089 39369TIP3 OH283211 10.494 8.580 4.817 0.0652 -0.8554 -0.4404 39369TIP3 H183212 10.559 8.640 4.781 -1.2026 0.1348 -1.1737 39369TIP3 H283213 10.413 8.631 4.820 -0.6356 -1.9700 0.6917 39370TIP3 OH283214 4.773 1.847 13.569 0.6675 0.3453 0.0349 39370TIP3 H183215 4.812 1.828 13.654 0.3254 -0.5898 -0.0079 39370TIP3 H283216 4.679 1.836 13.583 0.7384 -2.1782 -1.0146 39371TIP3 OH283217 1.488 8.905 12.028 0.0545 -0.1732 -0.0861 39371TIP3 H183218 1.583 8.902 12.042 -0.0859 -0.1611 0.9787 39371TIP3 H283219 1.477 8.939 11.939 1.0799 -2.0393 -0.9612 39372TIP3 OH283220 3.462 2.999 2.742 0.1938 0.2518 -0.0133 39372TIP3 H183221 3.462 3.022 2.834 0.7519 0.4916 -0.0711 39372TIP3 H283222 3.481 3.081 2.696 2.3978 -0.3119 -0.2057 39373TIP3 OH283223 1.034 7.956 8.950 0.5056 -0.6966 -0.3829 39373TIP3 H183224 1.043 8.007 8.870 -4.8322 1.5802 0.0252 39373TIP3 H283225 0.989 7.876 8.922 0.6726 -0.9602 0.0931 39374TIP3 OH283226 1.216 6.728 1.889 0.4365 0.0245 -0.2993 39374TIP3 H183227 1.235 6.765 1.803 0.1370 0.7321 -0.0603 39374TIP3 H283228 1.123 6.707 1.887 0.1566 1.1639 0.2690 39375TIP3 OH283229 7.779 4.372 4.275 -0.1433 0.0413 -0.2002 39375TIP3 H183230 7.808 4.456 4.311 0.8416 -0.2502 -0.2618 39375TIP3 H283231 7.773 4.388 4.180 1.2806 -0.2668 -0.3704 39376TIP3 OH283232 9.952 6.066 10.364 0.3292 0.4086 -0.3670 39376TIP3 H183233 10.007 6.006 10.314 1.0367 1.7077 -1.2239 39376TIP3 H283234 9.892 6.103 10.300 -0.9864 -0.3410 0.3996 39377TIP3 OH283235 4.141 8.918 2.756 0.7748 -0.1262 -0.2836 39377TIP3 H183236 4.210 8.950 2.698 0.3946 0.6334 -0.3312 39377TIP3 H283237 4.173 8.938 2.844 0.7690 -0.0933 -0.2891 39378TIP3 OH283238 0.676 11.474 13.266 0.1641 0.4842 0.5963 39378TIP3 H183239 0.682 11.430 13.351 1.1507 -0.1895 0.1920 39378TIP3 H283240 0.582 11.473 13.246 0.0423 -0.3387 1.1601 39379TIP3 OH283241 2.101 0.848 11.076 -0.6893 0.5966 0.5701 39379TIP3 H183242 2.156 0.813 11.007 -1.7843 -0.8549 0.3980 39379TIP3 H283243 2.012 0.847 11.040 -0.8443 3.6421 0.5332 39380TIP3 OH283244 1.930 9.363 10.059 -0.5551 0.2963 0.3934 39380TIP3 H183245 1.911 9.355 10.153 1.4386 -1.5135 0.7149 39380TIP3 H283246 1.858 9.417 10.025 -1.9094 0.1409 2.7500 39381TIP3 OH283247 5.621 1.846 5.269 -0.0463 0.2684 0.6364 39381TIP3 H183248 5.586 1.874 5.354 -2.5156 -0.9387 0.0918 39381TIP3 H283249 5.654 1.758 5.285 -0.1376 0.1981 0.4348 39382TIP3 OH283250 7.093 11.294 10.486 0.3352 -0.0371 -0.2939 39382TIP3 H183251 7.130 11.234 10.421 -0.8658 -0.5657 -0.5106 39382TIP3 H283252 7.138 11.271 10.567 -1.0017 -2.1584 -0.0736 39383TIP3 OH283253 11.096 10.036 9.571 -0.1229 0.3612 -0.1585 39383TIP3 H183254 11.032 10.105 9.553 -0.5774 -0.6057 -2.5526 39383TIP3 H283255 11.056 9.984 9.641 -0.4356 1.6237 0.6434 39384TIP3 OH283256 7.248 4.877 1.761 0.3406 0.3059 0.1590 39384TIP3 H183257 7.310 4.856 1.692 -1.1608 -1.1497 -0.8258 39384TIP3 H283258 7.191 4.944 1.723 -1.1138 -1.2188 -0.4434 39385TIP3 OH283259 8.364 3.910 2.876 0.1060 0.5757 0.7813 39385TIP3 H183260 8.332 3.839 2.820 0.6664 0.4481 0.6159 39385TIP3 H283261 8.401 3.974 2.814 -0.6959 1.1689 0.9057 39386TIP3 OH283262 5.502 9.803 0.081 0.0468 -0.5887 -0.0485 39386TIP3 H183263 5.421 9.752 0.093 -0.1337 -0.6174 -1.2674 39386TIP3 H283264 5.556 9.749 0.023 1.2425 -0.8616 1.2561 39387TIP3 OH283265 0.064 4.587 9.642 -0.3565 0.6070 0.0975 39387TIP3 H183266 0.153 4.564 9.614 0.4813 2.3381 1.1460 39387TIP3 H283267 0.015 4.505 9.637 1.6215 -0.6902 0.7144 39388TIP3 OH283268 10.718 10.102 0.981 -0.0198 0.1962 0.1862 39388TIP3 H183269 10.646 10.107 1.044 -1.1085 2.1352 -1.1174 39388TIP3 H283270 10.785 10.051 1.027 -1.9334 -1.1704 1.6868 39389TIP3 OH283271 11.371 10.096 11.580 0.0058 0.3826 -0.5499 39389TIP3 H183272 11.296 10.140 11.620 -1.7979 -0.7635 -2.4251 39389TIP3 H283273 11.382 10.139 11.495 -0.4071 -1.2670 -1.4938 39390TIP3 OH283274 10.411 0.430 3.575 0.1077 0.2607 -0.0941 39390TIP3 H183275 10.322 0.418 3.542 1.4654 -3.4187 -3.2716 39390TIP3 H283276 10.409 0.389 3.662 -1.4003 0.9044 0.2189 39391TIP3 OH283277 5.465 11.776 3.913 0.2609 -0.0527 0.0747 39391TIP3 H183278 5.493 11.725 3.989 -0.4806 1.8902 1.7577 39391TIP3 H283279 5.373 11.797 3.930 0.3301 1.1801 -0.8998 39392TIP3 OH283280 0.085 9.441 12.371 0.1698 0.3161 -0.0413 39392TIP3 H183281 0.139 9.418 12.447 0.0007 1.2765 0.3853 39392TIP3 H283282 0.090 9.364 12.314 -0.8765 -1.0183 1.5818 39393TIP3 OH283283 5.108 1.352 13.542 -0.2145 0.5823 -0.3239 39393TIP3 H183284 5.170 1.281 13.525 0.3255 0.8955 0.3060 39393TIP3 H283285 5.063 1.326 13.622 -0.9671 0.3174 -0.8234 39394TIP3 OH283286 4.814 11.344 12.017 0.8499 -0.6438 0.1396 39394TIP3 H183287 4.727 11.306 12.008 1.0924 -0.9311 -1.0250 39394TIP3 H283288 4.834 11.334 12.110 -2.3475 3.7434 1.6661 39395TIP3 OH283289 10.442 4.978 0.759 -0.3207 -0.1087 0.0529 39395TIP3 H183290 10.388 4.909 0.720 -1.1212 0.5579 -0.0478 39395TIP3 H283291 10.497 4.932 0.823 -0.5331 -0.8953 -0.3148 39396TIP3 OH283292 1.530 3.759 11.692 -0.2996 -0.0105 -0.1376 39396TIP3 H183293 1.620 3.727 11.700 -0.5185 -0.2020 2.2629 39396TIP3 H283294 1.526 3.799 11.605 1.7158 -1.1468 -0.8076 39397TIP3 OH283295 1.458 4.907 12.637 -0.0525 -0.0077 0.6054 39397TIP3 H183296 1.495 4.862 12.561 0.3922 -2.4382 2.1272 39397TIP3 H283297 1.390 4.847 12.669 -1.2990 1.6781 1.2458 39398TIP3 OH283298 4.019 2.964 13.682 -0.0978 -0.4397 -0.0444 39398TIP3 H183299 4.079 2.910 13.733 0.0317 -0.3519 -0.1040 39398TIP3 H283300 3.960 3.002 13.747 -0.3399 -0.8434 -0.0263 39399TIP3 OH283301 11.313 11.891 12.821 -0.2118 0.2187 -0.2434 39399TIP3 H183302 11.333 11.888 12.727 -0.8486 -1.7779 -0.3501 39399TIP3 H283303 11.307 11.799 12.848 0.7844 0.7218 1.9557 39400TIP3 OH283304 7.688 4.099 3.870 0.2721 -0.3449 0.4636 39400TIP3 H183305 7.701 4.033 3.802 1.3914 0.2701 0.0616 39400TIP3 H283306 7.664 4.048 3.948 -0.1932 -1.1175 -0.1650 39401TIP3 OH283307 11.757 6.896 1.562 -0.3509 0.4109 -0.1644 39401TIP3 H183308 11.786 6.960 1.497 -1.1008 0.3190 -0.6058 39401TIP3 H283309 11.817 6.822 1.552 0.1779 0.8249 -0.0337 39402TIP3 OH283310 6.599 2.017 10.898 -0.3673 0.0204 -0.0218 39402TIP3 H183311 6.615 1.956 10.826 0.0135 -0.8109 0.7545 39402TIP3 H283312 6.637 1.975 10.975 1.1155 1.8337 0.3138 39403TIP3 OH283313 0.338 0.561 10.353 0.7106 -0.3629 0.9386 39403TIP3 H183314 0.416 0.608 10.382 1.1370 0.0127 -0.7130 39403TIP3 H283315 0.270 0.629 10.347 1.2013 0.0256 -0.9771 39404TIP3 OH283316 5.329 2.273 12.699 -0.2162 0.6123 -0.6266 39404TIP3 H183317 5.299 2.226 12.777 1.9230 1.7380 0.9990 39404TIP3 H283318 5.394 2.215 12.660 -1.3553 0.0076 -1.6901 39405TIP3 OH283319 10.698 2.114 0.677 0.3022 0.2048 0.0559 39405TIP3 H183320 10.684 2.170 0.601 -1.4939 0.6850 0.6990 39405TIP3 H283321 10.663 2.163 0.751 2.4730 -0.0276 1.3331 39406TIP3 OH283322 9.058 9.027 8.983 -0.4054 0.5693 0.3416 39406TIP3 H183323 9.073 9.105 9.036 -2.6612 0.4546 1.2850 39406TIP3 H283324 9.084 9.051 8.895 0.8739 1.6739 0.9882 39407TIP3 OH283325 2.006 7.472 13.193 -0.2706 0.2416 0.0277 39407TIP3 H183326 2.075 7.504 13.252 0.2113 -0.4767 -0.1248 39407TIP3 H283327 2.035 7.498 13.106 -0.1833 -0.0648 -0.0367 39408TIP3 OH283328 3.733 5.624 13.226 0.5257 -0.3683 0.2392 39408TIP3 H183329 3.803 5.581 13.276 1.4165 -0.9294 -1.4018 39408TIP3 H283330 3.666 5.556 13.216 -0.2371 0.1277 1.6935 39409TIP3 OH283331 4.019 5.370 12.642 0.1920 0.2688 -0.3008 39409TIP3 H183332 3.967 5.405 12.714 0.3375 1.8210 -0.9017 39409TIP3 H283333 4.109 5.389 12.666 0.3559 -0.6508 -0.1661 39410TIP3 OH283334 10.105 3.343 10.075 0.2595 -0.4728 -0.4839 39410TIP3 H183335 10.035 3.316 10.016 -2.2804 -3.4031 3.3818 39410TIP3 H283336 10.168 3.272 10.072 1.2456 0.3966 -1.1608 39411TIP3 OH283337 11.482 11.286 11.011 -0.4578 0.6923 -0.1026 39411TIP3 H183338 11.444 11.318 10.929 -1.4327 1.4998 0.6546 39411TIP3 H283339 11.419 11.221 11.043 -0.8638 1.4968 0.7777 39412TIP3 OH283340 0.501 1.604 9.686 0.1497 0.3010 -0.2809 39412TIP3 H183341 0.411 1.634 9.675 -0.3117 -0.4372 1.1203 39412TIP3 H283342 0.500 1.556 9.769 1.3746 -1.4713 -1.2219 39413TIP3 OH283343 6.240 9.762 12.221 -0.2324 -0.0468 -1.0029 39413TIP3 H183344 6.171 9.705 12.255 -0.9799 0.7354 -1.1565 39413TIP3 H283345 6.224 9.846 12.265 2.8895 -0.7415 1.8998 39414TIP3 OH283346 10.362 0.596 1.480 0.0508 0.6316 0.4193 39414TIP3 H183347 10.343 0.631 1.393 -1.2254 2.7811 1.4954 39414TIP3 H283348 10.447 0.552 1.469 -0.5946 -0.1873 -2.1387 39415TIP3 OH283349 5.418 1.722 2.507 -0.0727 0.4214 -0.3128 39415TIP3 H183350 5.441 1.752 2.595 -0.2141 1.0152 -0.4738 39415TIP3 H283351 5.432 1.798 2.451 -1.9550 0.6622 -0.4992 39416TIP3 OH283352 4.695 8.572 3.714 1.1105 1.0572 -0.0371 39416TIP3 H183353 4.655 8.575 3.800 -1.2380 -0.2701 -1.0007 39416TIP3 H283354 4.665 8.652 3.670 -0.6274 0.0448 -0.7718 39417TIP3 OH283355 7.426 9.648 10.223 -0.1342 -0.0028 0.8428 39417TIP3 H183356 7.412 9.611 10.311 -2.0111 2.2467 1.6034 39417TIP3 H283357 7.410 9.741 10.234 0.4622 0.4754 -1.7586 39418TIP3 OH283358 9.554 4.272 11.699 0.1676 -0.6131 -0.1062 39418TIP3 H183359 9.535 4.309 11.786 -2.4043 -0.3092 -0.7193 39418TIP3 H283360 9.541 4.345 11.639 0.8184 -1.1084 -0.8602 39419TIP3 OH283361 11.575 10.886 11.094 0.2588 -0.3498 -0.9232 39419TIP3 H183362 11.508 10.828 11.130 0.6536 -1.0342 -1.2721 39419TIP3 H283363 11.544 10.905 11.005 0.6069 -0.7934 -1.1392 39420TIP3 OH283364 7.523 9.357 2.447 -0.1611 0.4869 0.5579 39420TIP3 H183365 7.487 9.388 2.363 0.4461 0.2414 0.2020 39420TIP3 H283366 7.596 9.301 2.422 -0.8341 -0.7215 1.2121 39421TIP3 OH283367 11.474 6.504 13.566 -0.3215 0.0344 0.1769 39421TIP3 H183368 11.521 6.501 13.482 -0.5984 -2.0261 0.0348 39421TIP3 H283369 11.384 6.482 13.543 -0.8363 1.4667 0.7788 39422TIP3 OH283370 3.662 9.609 12.453 -0.1353 0.6574 -0.3164 39422TIP3 H183371 3.646 9.624 12.546 0.6583 -2.3739 0.4327 39422TIP3 H283372 3.591 9.552 12.425 0.6134 0.0449 -1.0511 39423TIP3 OH283373 2.540 2.521 2.847 0.1768 -0.0659 0.3744 39423TIP3 H183374 2.451 2.493 2.865 -0.4347 0.0563 -2.1141 39423TIP3 H283375 2.595 2.459 2.895 -1.2349 -0.5475 1.4091 39424TIP3 OH283376 11.865 7.058 1.363 -0.4029 -0.7748 -0.2715 39424TIP3 H183377 11.859 7.153 1.355 0.9793 -0.6990 -0.5994 39424TIP3 H283378 11.905 7.030 1.281 -2.6164 -1.8764 -1.0785 39425TIP3 OH283379 4.059 10.966 9.965 -0.3457 0.1402 0.0129 39425TIP3 H183380 4.049 11.060 9.950 0.0070 0.0290 -1.0173 39425TIP3 H283381 4.003 10.926 9.899 -0.8944 -0.3743 0.7818 39426TIP3 OH283382 6.837 6.361 9.106 -0.4057 0.2222 0.1746 39426TIP3 H183383 6.914 6.307 9.125 -1.1187 0.0650 3.1019 39426TIP3 H283384 6.873 6.446 9.082 0.6976 0.0483 1.1076 39427TIP3 OH283385 2.900 3.081 9.592 0.4490 0.5844 -0.4603 39427TIP3 H183386 2.889 3.148 9.659 0.4219 -0.6849 0.8286 39427TIP3 H283387 2.829 3.019 9.607 0.2403 0.4238 -1.8839 39428TIP3 OH283388 0.116 2.633 12.179 -0.2592 -0.1564 -0.6914 39428TIP3 H183389 0.191 2.691 12.171 0.2073 -0.6674 -0.1604 39428TIP3 H283390 0.154 2.547 12.200 -1.0223 -0.1913 0.7161 39429TIP3 OH283391 2.573 8.905 11.503 -0.2167 -0.0946 -0.1093 39429TIP3 H183392 2.593 8.988 11.546 -0.7799 -0.3142 0.5967 39429TIP3 H283393 2.580 8.839 11.572 0.1618 -0.6296 -0.6473 39430TIP3 OH283394 11.634 5.635 13.472 -0.4905 -0.3830 0.4882 39430TIP3 H183395 11.706 5.637 13.535 1.3967 -2.1210 -1.4561 39430TIP3 H283396 11.675 5.657 13.388 -2.9577 2.1108 -0.2009 39431TIP3 OH283397 8.975 3.322 10.522 -0.1589 0.4545 -0.9323 39431TIP3 H183398 9.031 3.266 10.576 -1.0017 2.0695 1.8001 39431TIP3 H283399 8.894 3.272 10.511 -0.0419 0.1815 -0.5662 39432TIP3 OH283400 10.761 10.894 5.359 0.5181 0.2163 -0.3834 39432TIP3 H183401 10.791 10.809 5.392 -0.8859 -0.5193 -0.8802 39432TIP3 H283402 10.720 10.936 5.434 1.8951 0.8186 0.0587 39433TIP3 OH283403 4.236 6.496 11.946 -0.1870 0.0135 0.0699 39433TIP3 H183404 4.325 6.479 11.914 -0.0892 0.9770 -0.1840 39433TIP3 H283405 4.247 6.513 12.039 -0.3106 -1.4465 0.3768 39434TIP3 OH283406 5.011 0.847 13.567 0.1670 0.2138 0.2770 39434TIP3 H183407 4.961 0.852 13.648 0.2715 0.8100 0.3101 39434TIP3 H283408 4.966 0.780 13.515 -0.8340 0.9265 0.2016 39435TIP3 OH283409 7.969 9.939 2.379 -0.5360 -0.6880 0.2507 39435TIP3 H183410 8.042 9.879 2.367 0.1999 0.3877 -0.9587 39435TIP3 H283411 7.896 9.884 2.406 0.8164 -1.7368 2.0470 39436TIP3 OH283412 8.423 0.298 13.330 0.0850 0.8286 -0.1494 39436TIP3 H183413 8.331 0.280 13.349 0.2321 -0.9620 -0.9218 39436TIP3 H283414 8.435 0.269 13.240 1.0523 2.5597 -0.6231 39437TIP3 OH283415 1.988 5.131 13.758 0.2055 0.6156 0.2168 39437TIP3 H183416 2.020 5.087 13.837 0.0934 -0.0770 -0.1149 39437TIP3 H283417 1.999 5.066 13.689 -0.8176 0.7903 -0.1177 39438TIP3 OH283418 10.359 0.294 10.688 0.2950 -0.1258 0.2990 39438TIP3 H183419 10.299 0.339 10.629 -1.9265 -1.1703 1.6320 39438TIP3 H283420 10.406 0.364 10.732 -0.4919 0.7707 -0.2531 39439TIP3 OH283421 10.046 11.262 14.126 0.3130 -0.1709 -0.6994 39439TIP3 H183422 9.981 11.331 14.133 -1.1548 -1.3770 -1.6865 39439TIP3 H283423 10.035 11.227 14.038 -0.2661 -2.8222 0.3188 39440TIP3 OH283424 4.900 3.291 10.083 -0.4160 -0.4227 0.1772 39440TIP3 H183425 4.887 3.197 10.084 0.2130 -0.5708 2.7315 39440TIP3 H283426 4.989 3.303 10.050 -0.4448 -0.7363 -0.0164 39441TIP3 OH283427 1.764 10.660 3.521 -0.1609 0.5424 -0.8105 39441TIP3 H183428 1.774 10.750 3.553 0.7054 -0.3140 1.5549 39441TIP3 H283429 1.673 10.638 3.539 0.4829 -0.1861 2.1035 39442TIP3 OH283430 7.635 0.627 9.322 0.1536 0.6473 -0.2955 39442TIP3 H183431 7.595 0.709 9.293 -2.2052 -0.6393 -0.9664 39442TIP3 H283432 7.624 0.568 9.247 -0.5565 -1.0135 1.0601 39443TIP3 OH283433 6.418 4.336 12.851 -0.0622 0.2702 -0.1189 39443TIP3 H183434 6.380 4.419 12.881 -0.1156 0.4384 -0.6537 39443TIP3 H283435 6.497 4.361 12.804 -0.7741 0.1257 -1.4420 39444TIP3 OH283436 10.857 4.713 0.195 -0.0076 0.2984 0.0149 39444TIP3 H183437 10.805 4.646 0.240 1.6555 -0.0530 1.4817 39444TIP3 H283438 10.939 4.670 0.172 0.8529 1.6440 0.4293 39445TIP3 OH283439 4.154 7.616 12.638 -0.8835 0.6835 -0.0731 39445TIP3 H183440 4.195 7.692 12.678 -1.8788 1.1947 0.0188 39445TIP3 H283441 4.078 7.598 12.693 -0.3787 -0.7026 0.2015 39446TIP3 OH283442 4.220 2.882 1.510 0.3623 0.1794 -0.3993 39446TIP3 H183443 4.205 2.810 1.572 1.0839 -1.0430 -1.6031 39446TIP3 H283444 4.284 2.938 1.554 0.1087 -0.1269 0.3796 39447TIP3 OH283445 6.025 5.667 10.221 0.5424 -0.2677 -0.0908 39447TIP3 H183446 6.077 5.697 10.146 -2.5149 0.0775 -2.2869 39447TIP3 H283447 5.989 5.748 10.258 1.1915 -0.5213 1.1458 39448TIP3 OH283448 7.510 9.402 12.684 -0.0560 -0.1955 0.1031 39448TIP3 H183449 7.423 9.386 12.719 -0.6658 -0.5673 -1.5147 39448TIP3 H283450 7.539 9.482 12.727 -1.2929 0.0684 0.4758 39449TIP3 OH283451 0.911 3.164 0.476 -0.1575 0.2542 -0.5148 39449TIP3 H183452 0.978 3.227 0.502 -0.3642 0.1537 0.2750 39449TIP3 H283453 0.885 3.191 0.388 -0.0543 1.1138 -0.2886 39450TIP3 OH283454 4.178 8.533 2.468 -0.0189 -0.7699 -0.2172 39450TIP3 H183455 4.086 8.535 2.443 0.3761 -2.7870 -2.1058 39450TIP3 H283456 4.183 8.467 2.538 -0.0438 -0.3109 0.2298 39451TIP3 OH283457 1.280 3.802 12.619 -0.0635 0.0728 0.3109 39451TIP3 H183458 1.244 3.732 12.565 -0.6405 -0.2992 1.1562 39451TIP3 H283459 1.211 3.822 12.682 0.1682 1.2743 0.2133 39452TIP3 OH283460 3.454 8.780 3.688 0.1279 0.3088 -0.5453 39452TIP3 H183461 3.516 8.849 3.663 1.4313 -0.1360 1.2656 39452TIP3 H283462 3.424 8.744 3.604 1.3645 1.3552 -1.4926 39453TIP3 OH283463 2.905 1.187 9.550 0.4780 -0.5738 -0.0940 39453TIP3 H183464 2.820 1.209 9.589 0.2570 1.2121 -1.4523 39453TIP3 H283465 2.883 1.158 9.461 1.3144 1.2110 -0.9365 39454TIP3 OH283466 3.609 0.208 13.818 0.0229 -0.8913 0.1938 39454TIP3 H183467 3.592 0.201 13.912 -0.2129 -0.8305 0.1564 39454TIP3 H283468 3.690 0.159 13.805 0.5598 -0.1155 0.5704 39455TIP3 OH283469 4.285 6.684 12.313 -0.1184 -0.2080 -0.1503 39455TIP3 H183470 4.288 6.599 12.270 1.5695 -0.3468 0.1411 39455TIP3 H283471 4.261 6.745 12.243 1.0054 -0.6402 -0.9622 39456TIP3 OH283472 10.347 6.173 10.438 0.3960 0.6067 -1.1656 39456TIP3 H183473 10.312 6.213 10.518 -1.2868 0.1469 -1.6407 39456TIP3 H283474 10.278 6.183 10.373 1.0635 -0.5225 -2.0987 39457TIP3 OH283475 4.995 1.304 4.380 0.4450 0.0212 0.3532 39457TIP3 H183476 4.967 1.253 4.456 -1.3121 -1.4365 -1.1607 39457TIP3 H283477 4.954 1.389 4.392 -0.7446 -0.5578 0.5272 39458TIP3 OH283478 2.589 7.997 0.401 -0.2223 -0.1535 -0.1240 39458TIP3 H183479 2.657 7.932 0.383 0.1604 -0.5574 2.4249 39458TIP3 H283480 2.591 8.055 0.325 4.0153 0.7247 0.3976 39459TIP3 OH283481 7.093 8.198 1.718 -0.2013 -0.2651 -0.3026 39459TIP3 H183482 7.054 8.231 1.799 1.2909 -0.7282 0.6510 39459TIP3 H283483 7.118 8.108 1.738 1.7206 0.1364 -0.6899 39460TIP3 OH283484 10.023 7.137 1.281 -0.1846 0.0805 0.0869 39460TIP3 H183485 10.015 7.049 1.245 -0.4094 -0.1367 0.6712 39460TIP3 H283486 10.068 7.186 1.212 2.1278 -1.0662 0.6437 39461TIP3 OH283487 10.074 10.810 10.307 0.3052 -0.1814 0.3257 39461TIP3 H183488 10.153 10.864 10.315 -0.0699 0.2621 1.2301 39461TIP3 H283489 10.078 10.752 10.383 -0.4583 0.1424 0.6184 39462TIP3 OH283490 9.588 5.085 1.577 0.6799 0.8331 0.4816 39462TIP3 H183491 9.656 5.103 1.642 0.9396 -0.9598 0.7718 39462TIP3 H283492 9.512 5.059 1.629 1.1754 -1.5542 0.1356 39463TIP3 OH283493 10.255 9.548 4.172 0.0915 -0.2382 -0.7702 39463TIP3 H183494 10.245 9.570 4.265 1.4028 -0.2376 -0.6043 39463TIP3 H283495 10.211 9.619 4.126 0.8734 0.6803 -0.1646 39464TIP3 OH283496 1.255 12.040 9.630 -0.3047 -0.0874 -0.8052 39464TIP3 H183497 1.336 12.049 9.680 -0.0368 -1.4484 -0.9468 39464TIP3 H283498 1.260 12.107 9.563 -0.7173 1.8641 1.0022 39465TIP3 OH283499 4.414 3.748 1.735 -0.1586 0.3596 -0.6903 39465TIP3 H183500 4.424 3.841 1.714 -0.2111 0.5854 0.2401 39465TIP3 H283501 4.401 3.705 1.650 1.4909 0.9799 -1.2825 39466TIP3 OH283502 8.624 3.116 0.222 -0.0629 -0.0432 -0.2919 39466TIP3 H183503 8.578 3.151 0.145 0.4550 0.7232 -0.2677 39466TIP3 H283504 8.717 3.133 0.204 0.0853 -0.1312 0.3661 39467TIP3 OH283505 2.270 2.436 5.004 0.4200 -0.2943 -0.0988 39467TIP3 H183506 2.203 2.496 4.971 -1.3569 -1.8046 0.5975 39467TIP3 H283507 2.313 2.402 4.926 -0.0322 0.2328 -0.5808 39468TIP3 OH283508 0.267 4.542 13.361 0.4008 -0.1715 0.2366 39468TIP3 H183509 0.213 4.464 13.360 -0.2359 0.2419 -1.7528 39468TIP3 H283510 0.357 4.509 13.371 -0.0988 -0.8320 4.1631 39469TIP3 OH283511 7.855 12.115 4.255 -0.0859 0.2339 0.2480 39469TIP3 H183512 7.777 12.170 4.251 -0.7041 -0.6743 -1.3461 39469TIP3 H283513 7.827 12.038 4.306 0.8394 1.3954 2.6689 39470TIP3 OH283514 5.772 4.046 0.536 -0.0243 -0.6416 0.2573 39470TIP3 H183515 5.678 4.060 0.529 0.1644 1.6996 1.3032 39470TIP3 H283516 5.783 3.988 0.611 -0.6308 -1.4388 -0.2557 39471TIP3 OH283517 2.176 8.812 13.836 0.1962 -0.0271 0.1776 39471TIP3 H183518 2.213 8.724 13.841 -0.2952 -0.2720 -0.3151 39471TIP3 H283519 2.222 8.862 13.904 0.1079 -0.7985 0.8157 39472TIP3 OH283520 5.822 11.708 3.428 0.2231 -0.0346 0.1026 39472TIP3 H183521 5.874 11.629 3.443 1.1581 0.3826 -0.7774 39472TIP3 H283522 5.760 11.683 3.360 -0.8700 -0.5846 1.2792 39473TIP3 OH283523 10.355 1.151 0.616 -0.1243 0.0786 0.6359 39473TIP3 H183524 10.370 1.059 0.592 -0.9928 -0.2864 1.3942 39473TIP3 H283525 10.417 1.200 0.563 2.4013 -1.1380 2.2488 39474TIP3 OH283526 4.240 12.150 1.474 -0.0558 0.2310 0.3543 39474TIP3 H183527 4.226 12.149 1.569 0.4254 1.8658 0.4810 39474TIP3 H283528 4.179 12.216 1.442 -0.0589 -0.1556 -0.4457 39475TIP3 OH283529 7.149 8.181 2.892 -0.6436 -0.2813 -0.3924 39475TIP3 H183530 7.193 8.098 2.873 -1.9038 -1.2587 0.7878 39475TIP3 H283531 7.219 8.247 2.886 0.4524 -1.4609 -1.0035 39476TIP3 OH283532 5.987 6.903 10.267 -0.0970 -0.3739 -0.4455 39476TIP3 H183533 6.016 6.994 10.274 -1.2096 0.0416 -0.9523 39476TIP3 H283534 5.905 6.900 10.317 -0.6655 -0.8002 -1.3692 39477TIP3 OH283535 10.755 6.881 3.371 -0.3592 0.1569 -0.1171 39477TIP3 H183536 10.825 6.816 3.371 -0.6365 -0.2591 2.8883 39477TIP3 H283537 10.801 6.965 3.373 0.2025 -0.1161 2.6412 39478TIP3 OH283538 2.222 5.875 9.792 0.2253 -0.2358 -0.0856 39478TIP3 H183539 2.224 5.899 9.885 2.9991 1.8287 -0.5306 39478TIP3 H283540 2.227 5.780 9.791 0.6370 -0.2790 1.8808 39479TIP3 OH283541 7.824 11.016 0.238 0.1688 0.6830 -0.3905 39479TIP3 H183542 7.841 11.080 0.307 -1.7392 0.7659 0.0399 39479TIP3 H283543 7.848 10.932 0.276 0.5000 0.8836 -0.1459 39480TIP3 OH283544 5.195 9.229 4.132 0.9492 0.0305 -0.3064 39480TIP3 H183545 5.190 9.325 4.129 2.1845 0.1041 -0.3822 39480TIP3 H283546 5.203 9.208 4.225 -2.0398 -0.1965 -0.0070 39481TIP3 OH283547 3.319 6.645 11.133 -0.2279 -0.1733 0.2141 39481TIP3 H183548 3.330 6.735 11.101 -0.7837 -0.2502 -0.2007 39481TIP3 H283549 3.408 6.608 11.133 -0.1788 -0.0673 -0.9109 39482TIP3 OH283550 1.248 6.566 12.893 -0.1264 -0.1437 -0.2241 39482TIP3 H183551 1.161 6.580 12.931 -0.5233 -3.2750 0.3504 39482TIP3 H283552 1.309 6.588 12.964 -0.6054 -0.4520 0.2909 39483TIP3 OH283553 4.549 9.584 3.688 0.0477 -0.1935 0.4251 39483TIP3 H183554 4.614 9.652 3.671 -0.0734 -0.3467 -0.7447 39483TIP3 H283555 4.522 9.598 3.779 -0.9946 2.1697 -0.1837 39484TIP3 OH283556 6.408 11.440 13.803 0.0505 0.2057 -0.2226 39484TIP3 H183557 6.339 11.481 13.856 -0.4283 0.8399 -1.3176 39484TIP3 H283558 6.417 11.496 13.727 1.8045 0.1435 -0.1113 39485TIP3 OH283559 6.779 10.372 0.522 -0.3916 -0.3970 0.0718 39485TIP3 H183560 6.812 10.439 0.581 2.9604 -1.6149 -0.2057 39485TIP3 H283561 6.785 10.411 0.435 0.3966 -0.5965 0.0264 39486TIP3 OH283562 8.567 8.696 1.547 -0.3657 -0.7306 0.0686 39486TIP3 H183563 8.503 8.735 1.486 1.3838 2.6035 0.1285 39486TIP3 H283564 8.620 8.639 1.492 -0.7567 -0.2073 -0.8817 39487TIP3 OH283565 2.670 1.325 9.672 0.1781 -0.5312 0.4755 39487TIP3 H183566 2.594 1.338 9.729 -1.2157 2.0185 -1.7481 39487TIP3 H283567 2.720 1.407 9.678 1.3093 -1.1355 -0.1576 39488TIP3 OH283568 5.074 9.047 11.345 0.7136 0.5188 0.1376 39488TIP3 H183569 5.166 9.025 11.358 0.8592 0.1070 -1.3294 39488TIP3 H283570 5.076 9.123 11.287 0.1315 0.3447 -0.1134 39489TIP3 OH283571 9.902 8.932 3.485 0.2477 -0.1759 0.5661 39489TIP3 H183572 9.919 8.925 3.579 -0.5727 1.1470 0.8476 39489TIP3 H283573 9.867 8.847 3.460 2.7276 -1.3760 0.9221 39490TIP3 OH283574 9.160 11.551 0.732 -0.1058 -0.0395 0.3002 39490TIP3 H183575 9.154 11.481 0.667 -0.7709 -0.6575 1.0004 39490TIP3 H283576 9.182 11.629 0.681 -1.4895 -0.3215 -0.8174 39491TIP3 OH283577 4.422 1.343 12.798 0.1096 0.0679 0.0327 39491TIP3 H183578 4.492 1.361 12.735 -0.5888 -2.2455 -1.5393 39491TIP3 H283579 4.355 1.410 12.779 -0.1844 -0.7022 -1.9243 39492TIP3 OH283580 6.680 1.117 11.455 0.6941 -0.0377 -0.1022 39492TIP3 H183581 6.678 1.037 11.508 2.4857 0.0067 0.0775 39492TIP3 H283582 6.752 1.104 11.393 0.0466 0.8316 -1.0767 39493TIP3 OH283583 6.001 3.158 2.431 -0.1619 0.0406 -0.1984 39493TIP3 H183584 6.020 3.250 2.449 -1.5180 0.1788 0.6469 39493TIP3 H283585 6.021 3.112 2.512 0.9437 -0.5113 -0.7532 39494TIP3 OH283586 11.262 4.056 4.365 -0.3296 0.1603 -0.5204 39494TIP3 H183587 11.198 4.102 4.420 -2.0289 -0.7179 -1.6878 39494TIP3 H283588 11.314 4.005 4.427 -3.1524 -1.9982 0.2981 39495TIP3 OH283589 7.442 2.848 3.634 0.0463 -0.3490 -0.2277 39495TIP3 H183590 7.451 2.770 3.578 2.4216 -0.0126 -0.3988 39495TIP3 H283591 7.423 2.919 3.573 0.2090 -0.3951 -0.3326 39496TIP3 OH283592 2.676 1.151 14.013 0.7005 -0.4587 -0.0395 39496TIP3 H183593 2.595 1.196 14.037 0.7819 -1.2939 1.9937 39496TIP3 H283594 2.675 1.149 13.917 -1.3975 0.0425 -0.0743 39497TIP3 OH283595 2.825 1.491 12.841 -0.2963 0.7218 -0.1089 39497TIP3 H183596 2.771 1.478 12.919 0.0886 0.2029 0.0751 39497TIP3 H283597 2.764 1.523 12.775 -0.6828 0.8747 0.3178 39498TIP3 OH283598 1.819 5.742 1.353 -0.2702 -0.5025 -0.1634 39498TIP3 H183599 1.858 5.698 1.429 -0.0880 -1.2082 -0.6654 39498TIP3 H283600 1.740 5.691 1.334 -0.6448 0.0363 -0.0820 39499TIP3 OH283601 9.335 4.369 4.962 0.2819 0.1788 -0.2848 39499TIP3 H183602 9.360 4.318 5.039 0.6775 -1.8778 -1.6994 39499TIP3 H283603 9.404 4.436 4.954 1.8587 -1.3975 -0.4677 39500TIP3 OH283604 4.053 4.076 2.971 0.2559 0.0096 -0.1761 39500TIP3 H183605 4.139 4.091 2.933 -0.0968 0.1518 -0.9423 39500TIP3 H283606 4.064 4.001 3.030 0.6599 -0.6694 -1.0992 39501TIP3 OH283607 11.973 0.749 4.714 -0.5881 -0.3062 0.7076 39501TIP3 H183608 11.981 0.812 4.786 0.1129 0.7849 -0.2846 39501TIP3 H283609 11.890 0.705 4.730 -0.6303 0.1806 1.9629 39502TIP3 OH283610 1.788 10.672 4.382 0.3035 -0.7056 -0.2901 39502TIP3 H183611 1.744 10.588 4.397 0.5958 -0.7020 0.6374 39502TIP3 H283612 1.739 10.734 4.437 1.4335 -0.6989 0.7471 39503TIP3 OH283613 8.051 9.758 12.397 -0.1562 0.2126 -0.1499 39503TIP3 H183614 8.133 9.734 12.439 1.1836 1.9762 -1.5735 39503TIP3 H283615 8.074 9.774 12.305 -1.7408 2.2003 -0.2927 39504TIP3 OH283616 9.506 3.711 12.127 0.3930 -0.3400 0.5363 39504TIP3 H183617 9.518 3.617 12.141 0.2407 -0.4387 0.0425 39504TIP3 H283618 9.445 3.716 12.053 0.5094 0.1459 0.4710 39505TIP3 OH283619 1.752 10.280 13.573 0.0724 -0.6449 0.2799 39505TIP3 H183620 1.822 10.233 13.618 0.9297 -0.0205 -0.3812 39505TIP3 H283621 1.773 10.273 13.480 -0.8408 -0.5917 0.0520 39506TIP3 OH283622 7.499 7.977 13.160 0.0773 0.2055 -0.7402 39506TIP3 H183623 7.490 8.055 13.106 1.6165 1.0783 0.2114 39506TIP3 H283624 7.587 7.983 13.198 -0.8883 -0.4136 1.7958 39507TIP3 OH283625 1.592 5.392 11.203 0.5484 -0.4785 0.3845 39507TIP3 H183626 1.529 5.364 11.135 1.5974 0.7032 -1.1554 39507TIP3 H283627 1.673 5.347 11.181 1.3746 1.1897 -0.2391 39508TIP3 OH283628 8.532 9.976 2.395 -0.2321 0.1760 0.3517 39508TIP3 H183629 8.481 9.964 2.474 0.4666 -0.2181 0.7549 39508TIP3 H283630 8.558 10.068 2.397 -0.0623 0.1234 0.6809 39509TIP3 OH283631 3.346 4.838 13.506 -0.0672 0.3979 0.1582 39509TIP3 H183632 3.366 4.745 13.491 1.2672 0.5457 0.8260 39509TIP3 H283633 3.288 4.838 13.582 0.3057 0.1319 0.4456 39510TIP3 OH283634 5.425 10.012 12.384 0.0238 0.3858 0.5354 39510TIP3 H183635 5.475 10.026 12.303 -1.7828 -0.4611 -0.7938 39510TIP3 H283636 5.489 10.027 12.454 2.6455 -2.1706 -1.0340 39511TIP3 OH283637 9.032 8.299 12.787 0.1035 -0.5567 0.3654 39511TIP3 H183638 9.032 8.308 12.882 -1.2007 -1.3376 0.4643 39511TIP3 H283639 9.121 8.268 12.766 0.2817 -0.7657 1.3654 39512TIP3 OH283640 6.982 3.470 1.721 0.1702 0.1433 -0.0062 39512TIP3 H183641 6.931 3.507 1.793 -0.9062 -1.7053 0.2380 39512TIP3 H283642 7.069 3.454 1.759 -0.7121 -1.8941 1.2962 39513TIP3 OH283643 0.669 0.390 3.480 0.5532 0.1073 0.1057 39513TIP3 H183644 0.675 0.480 3.448 -1.4308 -0.8235 -3.4980 39513TIP3 H283645 0.608 0.394 3.553 1.7466 1.8230 1.0796 39514TIP3 OH283646 8.263 0.363 10.228 -0.3672 0.3266 -0.2986 39514TIP3 H183647 8.302 0.288 10.273 -1.0923 -0.2556 -0.6125 39514TIP3 H283648 8.202 0.324 10.165 -1.9013 1.1875 0.5820 39515TIP3 OH283649 0.216 8.327 12.110 -0.0986 0.2127 0.7730 39515TIP3 H183650 0.267 8.358 12.185 -0.2977 -0.0723 1.0321 39515TIP3 H283651 0.201 8.405 12.057 1.0861 0.2064 0.3995 39516TIP3 OH283652 1.291 0.483 10.841 0.5454 -0.0351 -0.0957 39516TIP3 H183653 1.221 0.548 10.842 -0.2213 -0.8465 0.4800 39516TIP3 H283654 1.311 0.469 10.749 -0.7657 -0.5297 -0.3258 39517TIP3 OH283655 8.585 5.664 13.364 -0.0130 0.6033 -0.5219 39517TIP3 H183656 8.562 5.748 13.404 -1.1581 0.3946 -0.6932 39517TIP3 H283657 8.592 5.603 13.438 1.5446 0.9731 -0.3256 39518TIP3 OH283658 7.578 11.349 13.187 -0.0637 0.1801 -0.0117 39518TIP3 H183659 7.608 11.391 13.107 -0.0807 -0.8086 -0.5569 39518TIP3 H283660 7.616 11.261 13.184 -0.0554 0.1265 1.0733 39519TIP3 OH283661 7.840 0.185 2.839 -0.1284 -0.2358 0.1318 39519TIP3 H183662 7.876 0.099 2.859 -0.8183 -0.5820 -0.1005 39519TIP3 H283663 7.798 0.174 2.753 0.2609 0.4722 -0.1575 39520TIP3 OH283664 9.422 8.891 10.166 0.2285 -0.6618 0.7152 39520TIP3 H183665 9.427 8.858 10.077 0.2994 1.2958 -0.0506 39520TIP3 H283666 9.334 8.869 10.196 0.3541 -1.7164 0.3409 39521TIP3 OH283667 4.198 1.406 13.945 0.0385 0.6465 -0.0976 39521TIP3 H183668 4.208 1.326 13.893 1.8365 1.7637 -1.5714 39521TIP3 H283669 4.103 1.417 13.954 -0.2645 -0.8377 -1.1501 39522TIP3 OH283670 0.240 12.071 9.127 -0.0651 -0.0307 0.7853 39522TIP3 H183671 0.330 12.040 9.130 -0.4214 -1.4336 -1.0539 39522TIP3 H283672 0.191 11.999 9.087 -1.5455 1.6773 -0.6301 39523TIP3 OH283673 11.802 0.544 3.295 0.4938 -0.5436 0.0667 39523TIP3 H183674 11.867 0.477 3.276 0.3769 -0.4737 -0.5859 39523TIP3 H283675 11.793 0.542 3.390 0.1968 -1.7169 0.0208 39524TIP3 OH283676 3.196 2.353 3.907 -0.4580 -0.0767 -0.5942 39524TIP3 H183677 3.276 2.301 3.917 -0.9280 -0.7731 -0.3888 39524TIP3 H283678 3.125 2.291 3.923 -1.0512 0.4529 -1.1171 39525TIP3 OH283679 3.835 9.615 13.582 0.0083 -0.2427 -0.4627 39525TIP3 H183680 3.786 9.534 13.596 0.6105 -0.2981 1.8222 39525TIP3 H283681 3.823 9.635 13.490 -4.0838 -0.3577 -0.1348 39526TIP3 OH283682 5.000 6.222 0.592 0.3469 0.4626 -0.2597 39526TIP3 H183683 5.091 6.246 0.576 0.1405 1.9847 0.7130 39526TIP3 H283684 5.003 6.128 0.611 1.2924 -0.1894 -3.1882 39527TIP3 OH283685 5.761 8.091 10.545 0.0292 0.2258 -0.0116 39527TIP3 H183686 5.691 8.079 10.610 -0.6162 1.5795 -0.4257 39527TIP3 H283687 5.721 8.144 10.477 1.4749 1.0161 -0.2761 39528TIP3 OH283688 9.575 12.220 0.692 0.1105 -0.5282 -0.3031 39528TIP3 H183689 9.609 12.161 0.624 1.1225 0.1174 -0.3806 39528TIP3 H283690 9.652 0.006 0.723 -0.5064 -0.0719 0.5736 39529TIP3 OH283691 5.042 7.946 12.827 0.1195 -0.1352 0.2141 39529TIP3 H183692 4.993 7.880 12.877 0.8072 -0.8735 -0.0537 39529TIP3 H283693 5.037 7.915 12.736 1.7326 -0.6762 0.2810 39530TIP3 OH283694 0.181 10.558 2.159 -0.1538 0.1354 0.0553 39530TIP3 H183695 0.257 10.608 2.133 -0.0609 -0.4469 -0.8387 39530TIP3 H283696 0.109 10.621 2.159 -0.1357 0.1982 -1.5229 39531TIP3 OH283697 3.953 3.378 3.017 -0.1803 -0.2704 -0.1937 39531TIP3 H183698 4.029 3.409 3.066 0.3369 -2.1941 0.3211 39531TIP3 H283699 3.972 3.286 3.000 -2.5488 -0.9153 0.2721 39532TIP3 OH283700 3.056 1.162 0.475 -0.7076 -0.2773 -0.1052 39532TIP3 H183701 3.026 1.094 0.414 -0.3441 0.6658 -1.3934 39532TIP3 H283702 3.149 1.143 0.487 -1.0128 -1.1491 1.1317 39533TIP3 OH283703 9.218 8.978 2.263 0.2193 -0.0723 -0.1038 39533TIP3 H183704 9.148 8.958 2.202 -0.9604 -0.0103 1.1870 39533TIP3 H283705 9.289 9.013 2.208 -1.2159 1.0673 -1.3011 39534TIP3 OH283706 1.763 4.070 8.566 0.2418 0.3607 0.1600 39534TIP3 H183707 1.692 4.133 8.556 0.2164 -0.0172 -3.3191 39534TIP3 H283708 1.832 4.101 8.507 0.4367 -2.4925 -1.3015 39535TIP3 OH283709 10.669 6.795 2.420 0.5176 -0.5309 -0.5891 39535TIP3 H183710 10.636 6.725 2.475 2.8818 -1.7291 -0.5524 39535TIP3 H283711 10.621 6.786 2.338 -1.2052 -0.3597 0.3673 39536TIP3 OH283712 6.562 9.408 13.318 0.2075 0.2358 -0.4374 39536TIP3 H183713 6.575 9.407 13.412 -0.7929 1.4992 -0.2469 39536TIP3 H283714 6.585 9.497 13.291 -1.6664 0.5945 -1.0122 39537TIP3 OH283715 7.335 8.648 13.388 -0.3006 0.2989 0.5690 39537TIP3 H183716 7.402 8.581 13.395 0.5951 1.2355 1.2215 39537TIP3 H283717 7.264 8.606 13.339 0.0813 -1.2213 1.2607 39538TIP3 OH283718 3.468 1.210 9.877 0.2146 0.9516 -0.1550 39538TIP3 H183719 3.555 1.199 9.917 -0.3516 -1.4891 0.5752 39538TIP3 H283720 3.487 1.238 9.787 1.7550 0.6431 0.0395 39539TIP3 OH283721 9.683 11.366 13.725 -0.0540 -1.1552 0.4045 39539TIP3 H183722 9.604 11.317 13.700 0.5556 -1.4968 -0.9500 39539TIP3 H283723 9.687 11.438 13.662 -1.3710 1.2106 2.8365 39540TIP3 OH283724 6.260 10.622 10.329 0.2240 0.1343 0.5873 39540TIP3 H183725 6.325 10.611 10.398 2.4402 0.2948 -1.3430 39540TIP3 H283726 6.255 10.536 10.287 -1.1089 0.0359 0.8797 39541TIP3 OH283727 5.015 11.738 4.315 0.3618 -0.5217 -0.0475 39541TIP3 H183728 4.966 11.771 4.239 0.0999 0.8243 0.6857 39541TIP3 H283729 4.983 11.789 4.389 0.5574 -1.8662 1.0166 39542TIP3 OH283730 2.906 7.357 14.091 -0.6460 0.2726 0.1925 39542TIP3 H183731 2.893 7.334 14.183 1.8994 0.1499 0.6021 39542TIP3 H283732 2.888 7.451 14.086 0.1211 0.4782 1.0496 39543TIP3 OH283733 10.865 1.968 11.923 0.0410 -0.5391 0.4593 39543TIP3 H183734 10.872 2.017 12.006 3.6189 -1.4932 0.9144 39543TIP3 H283735 10.820 1.887 11.947 -1.2442 0.2621 0.8534 39544TIP3 OH283736 11.254 2.873 3.758 0.3053 -0.0658 0.4557 39544TIP3 H183737 11.313 2.809 3.719 0.0348 -0.2425 0.3299 39544TIP3 H283738 11.241 2.843 3.848 -0.5207 -0.6894 0.1408 39545TIP3 OH283739 10.359 11.916 0.162 -0.1450 -0.5153 -0.7568 39545TIP3 H183740 10.420 11.854 0.202 -1.1329 -0.2470 1.3128 39545TIP3 H283741 10.273 11.883 0.186 -0.7422 2.7305 2.4619 39546TIP3 OH283742 0.561 10.441 2.590 0.6211 0.4395 -0.6219 39546TIP3 H183743 0.566 10.451 2.685 1.2596 1.1921 -0.7276 39546TIP3 H283744 0.608 10.516 2.555 0.8040 -0.0812 -1.5327 39547TIP3 OH283745 7.276 12.231 4.625 -0.3641 0.5891 -0.4056 39547TIP3 H183746 7.248 0.047 4.576 -0.4906 0.0938 -1.1349 39547TIP3 H283747 7.325 12.178 4.561 -0.8647 -0.2534 -0.1082 39548TIP3 OH283748 8.142 9.675 12.131 0.4880 0.6188 -0.1534 39548TIP3 H183749 8.200 9.738 12.088 0.1281 0.5711 -0.7153 39548TIP3 H283750 8.193 9.594 12.135 0.8237 0.8506 0.2546 39549TIP3 OH283751 1.775 8.518 12.061 -0.3301 0.1023 -0.3073 39549TIP3 H183752 1.860 8.532 12.019 0.0001 -0.0678 0.2760 39549TIP3 H283753 1.798 8.488 12.150 -0.9671 -2.5255 -0.9508 39550TIP3 OH283754 7.832 8.858 1.535 0.0431 0.2736 0.0671 39550TIP3 H183755 7.873 8.781 1.573 -0.8543 0.3935 1.3569 39550TIP3 H283756 7.739 8.850 1.559 -0.0953 1.6586 0.1031 39551TIP3 OH283757 4.252 6.898 0.111 0.2616 0.0760 -0.0786 39551TIP3 H183758 4.256 6.908 0.206 0.8519 -1.1483 0.0496 39551TIP3 H283759 4.211 6.978 0.080 0.3890 0.6505 1.1783 39552TIP3 OH283760 0.204 2.352 11.751 -0.2795 0.0671 0.7087 39552TIP3 H183761 0.265 2.379 11.682 -0.0807 -0.9765 0.4531 39552TIP3 H283762 0.120 2.390 11.725 -0.0330 0.3538 0.3183 39553TIP3 OH283763 4.525 5.891 4.152 -0.2666 0.1664 0.2194 39553TIP3 H183764 4.619 5.888 4.168 -0.2277 -2.0494 -0.1619 39553TIP3 H283765 4.508 5.982 4.126 2.1575 0.1040 -2.0124 39554TIP3 OH283766 7.754 6.167 13.526 0.2853 0.5457 -0.0548 39554TIP3 H183767 7.735 6.200 13.438 -2.6823 -0.8872 -0.0582 39554TIP3 H283768 7.695 6.216 13.583 1.1199 0.3948 0.9693 39555TIP3 OH283769 5.081 2.030 4.764 -0.4534 0.5713 0.1066 39555TIP3 H183770 5.102 1.948 4.720 -1.9638 -1.2167 2.4312 39555TIP3 H283771 5.156 2.047 4.821 -0.5775 0.2364 0.3695 39556TIP3 OH283772 8.527 8.785 2.265 -0.5055 0.1852 -0.1157 39556TIP3 H183773 8.474 8.865 2.262 -0.4651 0.3450 1.8493 39556TIP3 H283774 8.476 8.720 2.218 -2.1529 0.5256 1.1066 39557TIP3 OH283775 6.024 10.245 1.578 0.2932 -0.1728 -0.3269 39557TIP3 H183776 6.010 10.151 1.579 1.1440 -0.3031 0.3381 39557TIP3 H283777 6.091 10.261 1.645 -0.9240 1.0747 0.6514 39558TIP3 OH283778 9.872 6.228 11.147 -0.2172 -0.9131 -0.8885 39558TIP3 H183779 9.873 6.168 11.073 2.6523 1.6710 -3.2157 39558TIP3 H283780 9.952 6.209 11.195 1.8060 2.0675 -2.7926 39559TIP3 OH283781 8.367 2.748 1.336 0.2102 0.3892 -0.2657 39559TIP3 H183782 8.284 2.785 1.368 -0.7559 -1.3686 -0.6413 39559TIP3 H283783 8.345 2.660 1.307 2.6392 -0.9911 1.6815 39560TIP3 OH283784 2.978 9.609 9.207 0.3937 -0.0577 -0.1659 39560TIP3 H183785 3.056 9.574 9.165 0.2723 -0.8217 0.2244 39560TIP3 H283786 2.910 9.543 9.190 -0.2764 0.7736 -0.8413 39561TIP3 OH283787 0.832 3.490 13.071 -0.3049 0.0371 0.0643 39561TIP3 H183788 0.848 3.566 13.127 2.2583 1.4540 -2.3049 39561TIP3 H283789 0.874 3.513 12.988 -1.9970 -2.8157 -1.7333 39562TIP3 OH283790 3.527 1.371 5.103 0.4771 -0.2058 1.0099 39562TIP3 H183791 3.456 1.413 5.055 0.2421 -0.3304 1.2437 39562TIP3 H283792 3.483 1.326 5.176 0.7208 -0.8650 0.7615 39563TIP3 OH283793 9.032 8.778 3.419 0.1631 0.0456 -0.3745 39563TIP3 H183794 9.052 8.871 3.408 -2.1293 0.6763 0.3626 39563TIP3 H283795 9.111 8.742 3.460 0.0669 2.2719 2.0249 39564TIP3 OH283796 11.733 5.223 11.600 0.0591 -0.0080 0.1415 39564TIP3 H183797 11.680 5.204 11.677 -2.1440 -1.7089 -1.6575 39564TIP3 H283798 11.806 5.275 11.633 -2.3164 1.8540 2.9079 39565TIP3 OH283799 6.119 2.796 2.037 -0.1578 -0.3820 0.7644 39565TIP3 H183800 6.125 2.845 2.119 -0.4264 0.8986 0.0359 39565TIP3 H283801 6.210 2.773 2.016 -0.2285 -2.8401 2.6074 39566TIP3 OH283802 9.921 6.824 10.603 -0.3615 -0.3165 0.3107 39566TIP3 H183803 9.922 6.919 10.618 -2.3305 -0.5880 2.6049 39566TIP3 H283804 10.007 6.795 10.634 -0.5447 0.4712 1.6449 39567TIP3 OH283805 1.512 7.921 0.106 0.0623 0.8010 0.2636 39567TIP3 H183806 1.514 7.931 0.010 -0.2222 0.6069 0.2364 39567TIP3 H283807 1.461 7.995 0.137 2.0059 2.1463 0.4534 39568TIP3 OH283808 8.482 5.014 12.330 -0.0018 -0.4827 0.2255 39568TIP3 H183809 8.509 5.061 12.410 -1.7967 0.6487 0.2231 39568TIP3 H283810 8.408 4.960 12.358 -0.0433 -0.8058 -0.4952 39569TIP3 OH283811 1.350 3.961 2.980 -0.2306 -0.1936 0.2044 39569TIP3 H183812 1.262 3.979 2.948 0.8216 0.5995 -2.5335 39569TIP3 H283813 1.368 4.030 3.044 -1.4865 -0.2837 0.6824 39570TIP3 OH283814 11.978 5.134 3.200 0.2525 -0.8517 -0.5173 39570TIP3 H183815 11.905 5.094 3.247 0.6507 1.5969 2.5225 39570TIP3 H283816 12.055 5.106 3.249 0.8570 0.4059 -0.7236 39571TIP3 OH283817 3.749 12.185 0.066 -0.1729 0.4103 0.3363 39571TIP3 H183818 3.790 12.142 0.140 1.2862 -0.8834 -1.1328 39571TIP3 H283819 3.819 12.237 0.026 -0.7285 0.5138 -0.5401 39572TIP3 OH283820 11.582 11.554 11.996 -0.7776 -0.0466 0.0497 39572TIP3 H183821 11.624 11.475 11.962 0.0047 -0.0474 0.9734 39572TIP3 H283822 11.594 11.619 11.927 0.8267 -0.0287 0.2980 39573TIP3 OH283823 2.365 2.243 9.932 0.3458 -0.5617 0.0526 39573TIP3 H183824 2.339 2.251 9.840 -1.0927 -0.7808 0.4260 39573TIP3 H283825 2.324 2.162 9.962 0.0156 -0.0107 1.1332 39574TIP3 OH283826 10.601 0.343 0.771 -0.0723 0.2127 -0.1726 39574TIP3 H183827 10.526 0.394 0.742 1.5299 1.6457 -2.0912 39574TIP3 H283828 10.639 0.307 0.691 1.8819 0.4439 0.5884 39575TIP3 OH283829 11.352 2.059 1.533 -0.0107 -0.5478 0.2294 39575TIP3 H183830 11.408 2.124 1.575 -0.4764 0.4147 -0.5937 39575TIP3 H283831 11.406 1.980 1.529 1.1619 0.2478 -0.2102 39576TIP3 OH283832 8.355 11.935 0.137 0.2385 0.1548 -0.2291 39576TIP3 H183833 8.373 12.001 0.070 -0.4848 1.5478 0.8904 39576TIP3 H283834 8.328 11.986 0.214 -0.0014 -1.4418 0.7876 39577TIP3 OH283835 11.040 11.682 0.447 -0.5118 0.3995 0.1781 39577TIP3 H183836 10.984 11.623 0.497 0.1109 -1.5653 -1.3337 39577TIP3 H283837 10.999 11.768 0.458 -1.8492 -0.3897 1.8835 39578TIP3 OH283838 2.568 7.882 11.880 -0.4953 0.4434 -0.2979 39578TIP3 H183839 2.516 7.898 11.802 -1.3946 0.2163 0.2429 39578TIP3 H283840 2.624 7.808 11.857 -1.0470 0.1102 -0.5881 39579TIP3 OH283841 4.358 1.699 0.037 -0.5085 -0.3219 0.5269 39579TIP3 H183842 4.366 1.616 14.223 0.0890 0.1221 -0.1855 39579TIP3 H283843 4.292 1.683 0.104 -1.8286 -0.8259 -0.8356 39580TIP3 OH283844 9.731 7.322 12.992 0.5202 0.6091 0.1289 39580TIP3 H183845 9.715 7.327 13.087 0.5242 0.1303 0.1597 39580TIP3 H283846 9.660 7.374 12.953 -1.7783 -2.2003 0.2208 39581TIP3 OH283847 6.366 1.616 13.400 -0.0347 -0.8285 -0.6341 39581TIP3 H183848 6.357 1.547 13.467 -1.2687 -1.1998 -1.1574 39581TIP3 H283849 6.400 1.691 13.449 -2.9428 -0.3841 0.9484 39582TIP3 OH283850 5.823 7.517 4.316 0.2439 0.3691 -0.1468 39582TIP3 H183851 5.877 7.458 4.369 -3.3440 -1.9442 1.2855 39582TIP3 H283852 5.837 7.603 4.355 0.3933 -0.7031 2.3550 39583TIP3 OH283853 8.940 5.037 12.113 0.3355 -0.2461 -0.3346 39583TIP3 H183854 8.912 5.051 12.023 -0.4633 -1.0641 -0.2277 39583TIP3 H283855 9.004 5.106 12.129 -0.4359 0.6784 -1.1129 39584TIP3 OH283856 7.841 1.870 13.398 -0.3915 -0.2855 0.6352 39584TIP3 H183857 7.913 1.932 13.401 -0.0899 -0.5871 -0.0585 39584TIP3 H283858 7.854 1.814 13.475 0.5479 -0.8019 0.1148 39585TIP3 OH283859 0.140 1.705 0.113 -0.5703 0.1364 0.0433 39585TIP3 H183860 0.234 1.693 0.098 -0.7865 -3.8019 0.6036 39585TIP3 H283861 0.130 1.702 0.208 -1.3199 -0.6817 -0.0444 39586TIP3 OH283862 10.416 10.341 9.787 0.1362 -0.4116 -0.1431 39586TIP3 H183863 10.346 10.328 9.724 0.2767 -0.6050 -0.2592 39586TIP3 H283864 10.403 10.431 9.819 1.6208 0.6869 -2.3991 39587TIP3 OH283865 1.792 2.438 13.236 -0.2759 -0.2158 0.4404 39587TIP3 H183866 1.756 2.383 13.305 0.4014 0.5311 1.4086 39587TIP3 H283867 1.758 2.525 13.254 1.1249 0.2883 0.7538 39588TIP3 OH283868 10.695 7.725 3.241 -0.1551 0.3436 -0.4453 39588TIP3 H183869 10.716 7.639 3.204 -1.2642 -1.7466 3.1858 39588TIP3 H283870 10.600 7.734 3.228 -0.4204 -0.0670 1.0371 39589TIP3 OH283871 8.151 0.341 13.698 -0.2799 0.0021 0.7752 39589TIP3 H183872 8.174 0.250 13.677 -1.2664 -0.1305 0.2282 39589TIP3 H283873 8.229 0.375 13.743 1.2123 -0.2563 -1.4781 39590TIP3 OH283874 10.988 12.086 0.197 0.3897 0.0408 -0.3236 39590TIP3 H183875 10.942 12.154 0.148 -0.1082 -0.4908 -0.6147 39590TIP3 H283876 10.921 12.049 0.255 0.1751 -1.3871 -1.4270 39591TIP3 OH283877 7.415 8.074 8.879 0.1926 0.1123 0.2964 39591TIP3 H183878 7.464 8.059 8.960 -0.2851 1.8127 0.9319 39591TIP3 H283879 7.343 8.010 8.883 0.6425 -0.3739 0.7901 39592TIP3 OH283880 7.936 2.947 3.543 -0.2637 0.6191 0.0531 39592TIP3 H183881 7.902 2.857 3.535 -0.4102 0.6507 0.3201 39592TIP3 H283882 7.858 3.001 3.552 -0.4690 1.2068 -3.5319 39593TIP3 OH283883 5.969 0.133 11.578 0.1827 -0.0032 -0.0814 39593TIP3 H183884 5.876 0.109 11.576 -0.3477 1.8478 0.6564 39593TIP3 H283885 6.015 0.049 11.581 -1.4448 -0.9684 -0.7622 39594TIP3 OH283886 4.490 9.404 5.482 -0.1894 0.2498 0.0863 39594TIP3 H183887 4.497 9.416 5.577 -0.3138 0.3105 0.0873 39594TIP3 H283888 4.575 9.366 5.457 -0.6399 -1.0344 0.4151 39595TIP3 OH283889 10.368 1.153 11.361 -0.2771 0.3767 0.1655 39595TIP3 H183890 10.391 1.228 11.416 -0.7732 0.0226 0.8711 39595TIP3 H283891 10.308 1.101 11.415 -0.8811 0.0905 -0.7640 39596TIP3 OH283892 9.764 11.779 12.073 -0.0146 0.0199 -0.1960 39596TIP3 H183893 9.737 11.688 12.060 0.7341 -0.1883 -0.3564 39596TIP3 H283894 9.849 11.786 12.028 -0.1080 0.8229 -0.2659 39597TIP3 OH283895 8.813 4.602 3.614 0.3957 -0.1787 -0.4743 39597TIP3 H183896 8.729 4.640 3.590 1.4144 1.2368 -1.9418 39597TIP3 H283897 8.810 4.512 3.580 -0.9894 -0.5935 0.6545 39598TIP3 OH283898 2.880 3.503 10.189 0.3826 -0.0051 -0.4587 39598TIP3 H183899 2.956 3.483 10.133 -1.9832 -0.6829 -3.7795 39598TIP3 H283900 2.820 3.430 10.173 -0.9392 0.4133 2.1870 39599TIP3 OH283901 3.079 1.252 13.264 -0.1121 0.1651 0.2727 39599TIP3 H183902 3.168 1.225 13.240 -0.1340 0.4612 -0.1516 39599TIP3 H283903 3.086 1.347 13.277 -0.8346 0.6005 -2.0555 39600TIP3 OH283904 0.588 10.430 4.081 0.3120 -0.0608 0.8813 39600TIP3 H183905 0.631 10.385 4.153 -0.4950 -0.1362 1.3344 39600TIP3 H283906 0.501 10.389 4.075 0.5786 -0.4900 -0.5404 39601TIP3 OH283907 1.544 9.952 2.332 0.5935 0.7816 0.3941 39601TIP3 H183908 1.549 9.917 2.421 -0.6645 -0.4805 0.0072 39601TIP3 H283909 1.452 9.942 2.307 0.9153 1.1446 -1.0392 39602TIP3 OH283910 6.389 10.640 13.716 0.5187 -0.0382 -0.2891 39602TIP3 H183911 6.296 10.631 13.699 0.6745 0.0779 -1.2729 39602TIP3 H283912 6.403 10.735 13.725 0.6822 0.0202 -1.0708 39603TIP3 OH283913 4.675 4.685 10.928 -0.1469 0.1787 -0.3868 39603TIP3 H183914 4.599 4.655 10.879 -0.9516 -0.8934 1.4565 39603TIP3 H283915 4.657 4.778 10.946 -0.4398 0.2399 -0.9718 39604TIP3 OH283916 8.836 7.504 0.880 0.0780 -0.0354 -0.3096 39604TIP3 H183917 8.929 7.526 0.879 0.3814 -0.9713 1.5893 39604TIP3 H283918 8.793 7.581 0.844 1.6768 -0.4295 -3.3593 39605TIP3 OH283919 1.128 9.168 3.943 0.0063 0.3511 -0.1886 39605TIP3 H183920 1.075 9.146 4.019 -0.5200 0.3796 -0.5453 39605TIP3 H283921 1.218 9.166 3.976 -0.2033 0.2030 0.3932 39606TIP3 OH283922 11.918 8.997 1.565 0.1647 0.1992 -0.5383 39606TIP3 H183923 11.991 9.059 1.566 -1.3959 2.1451 -0.3116 39606TIP3 H283924 11.847 9.043 1.611 -1.2304 -1.5742 -0.8056 39607TIP3 OH283925 3.188 3.374 10.461 0.6964 -0.4529 0.1712 39607TIP3 H183926 3.193 3.463 10.424 0.6745 -0.0046 1.2310 39607TIP3 H283927 3.107 3.373 10.511 -0.4362 -1.7769 -1.5702 39608TIP3 OH283928 1.093 12.093 13.472 0.2499 -0.2573 0.1271 39608TIP3 H183929 1.082 12.020 13.411 0.6832 -0.5296 0.3674 39608TIP3 H283930 1.127 12.165 13.418 -1.9236 0.3731 -0.4813 39609TIP3 OH283931 10.763 0.398 5.576 -0.2324 0.2719 -0.1930 39609TIP3 H183932 10.793 0.488 5.564 0.3091 0.2615 0.9343 39609TIP3 H283933 10.834 0.345 5.539 0.0452 0.2905 0.3068 39610TIP3 OH283934 7.072 4.129 13.561 0.6462 -0.2800 -0.4977 39610TIP3 H183935 7.014 4.087 13.625 0.4159 -1.4793 -1.4621 39610TIP3 H283936 7.014 4.152 13.488 1.1098 -0.0147 -0.7861 39611TIP3 OH283937 8.806 4.786 2.040 0.5218 0.2111 -0.3840 39611TIP3 H183938 8.770 4.850 2.101 1.5177 -0.3325 0.8318 39611TIP3 H283939 8.764 4.806 1.956 0.8420 2.4952 -0.0797 39612TIP3 OH283940 7.490 4.908 12.284 0.1859 0.6269 -0.3587 39612TIP3 H183941 7.558 4.855 12.326 -0.7262 0.4281 0.9398 39612TIP3 H283942 7.527 4.996 12.281 1.4186 0.1074 -1.8458 39613TIP3 OH283943 6.067 10.856 5.520 0.0522 -0.1643 0.0850 39613TIP3 H183944 6.023 10.789 5.572 0.3292 -1.5184 -1.3350 39613TIP3 H283945 6.001 10.923 5.506 0.1937 0.6568 2.7739 39614TIP3 OH283946 2.077 9.268 11.389 0.0885 0.1692 -0.4039 39614TIP3 H183947 2.065 9.207 11.316 1.4274 -0.3606 -0.2111 39614TIP3 H283948 2.057 9.217 11.467 -2.0806 0.9433 -0.3947 39615TIP3 OH283949 9.287 5.202 4.994 0.4521 0.0278 -0.2369 39615TIP3 H183950 9.313 5.159 5.075 1.5495 -0.6192 -0.9039 39615TIP3 H283951 9.325 5.148 4.924 0.3462 1.0878 -1.1548 39616TIP3 OH283952 5.969 6.950 4.795 0.6181 0.4684 0.0045 39616TIP3 H183953 6.057 6.914 4.785 1.1101 0.8297 2.3873 39616TIP3 H283954 5.983 7.044 4.809 -0.2183 0.6571 -0.3360 39617TIP3 OH283955 6.748 7.187 2.587 -0.1673 -0.5184 0.0633 39617TIP3 H183956 6.806 7.193 2.511 0.3597 0.5468 0.5208 39617TIP3 H283957 6.755 7.273 2.629 -0.0880 -1.2276 1.5677 39618TIP3 OH283958 10.300 8.605 11.335 0.5815 0.3613 0.0310 39618TIP3 H183959 10.227 8.573 11.282 1.3688 -0.4633 -0.5899 39618TIP3 H283960 10.288 8.564 11.421 0.7481 -0.4106 -0.3085 39619TIP3 OH283961 7.275 4.397 3.916 -0.0223 -0.4363 -0.1034 39619TIP3 H183962 7.265 4.492 3.913 -0.4146 -0.4380 0.7978 39619TIP3 H283963 7.355 4.379 3.867 0.1423 0.3785 -0.1385 39620TIP3 OH283964 10.167 3.335 3.464 0.7659 0.3826 -0.2679 39620TIP3 H183965 10.121 3.419 3.455 1.4400 0.5866 -2.5185 39620TIP3 H283966 10.226 3.348 3.538 -0.2297 1.3358 0.3985 39621TIP3 OH283967 9.758 9.023 11.532 -0.2907 -0.5326 0.4845 39621TIP3 H183968 9.679 8.971 11.543 -0.8351 -0.4967 -2.3716 39621TIP3 H283969 9.802 8.984 11.456 1.2769 0.8232 0.6297 39622TIP3 OH283970 12.230 6.824 3.331 -0.3462 0.0800 -0.8065 39622TIP3 H183971 12.148 6.819 3.282 0.6220 0.7983 -2.5717 39622TIP3 H283972 0.036 6.797 3.268 0.8215 -0.1836 0.5070 39623TIP3 OH283973 0.389 10.244 12.273 -0.1514 0.2406 -0.6953 39623TIP3 H183974 0.461 10.247 12.209 0.3324 0.5191 -0.1536 39623TIP3 H283975 0.432 10.262 12.357 -0.7173 -0.4881 -0.2409 39624TIP3 OH283976 7.767 8.362 3.461 0.2993 0.8393 -0.0327 39624TIP3 H183977 7.697 8.336 3.401 -0.1871 1.7712 0.1133 39624TIP3 H283978 7.835 8.398 3.404 0.6274 0.0281 -0.1666 39625TIP3 OH283979 12.033 8.390 4.447 0.1612 0.1613 -0.3363 39625TIP3 H183980 11.968 8.341 4.398 2.9053 -2.6681 -1.5190 39625TIP3 H283981 12.080 8.323 4.498 1.9372 2.0624 0.6852 39626TIP3 OH283982 11.204 3.541 3.545 -0.1236 0.5398 0.0367 39626TIP3 H183983 11.259 3.575 3.474 0.7646 2.3604 1.5006 39626TIP3 H283984 11.139 3.611 3.559 -1.5041 -0.6472 -0.2370 39627TIP3 OH283985 10.515 1.657 0.814 -0.4685 -0.2740 0.4078 39627TIP3 H183986 10.606 1.683 0.802 -0.4062 -0.2784 0.8603 39627TIP3 H283987 10.515 1.608 0.896 -1.0027 0.3142 0.7653 39628TIP3 OH283988 8.917 2.461 1.395 0.0055 -0.0424 0.4272 39628TIP3 H183989 8.955 2.384 1.353 2.7989 0.8728 1.0154 39628TIP3 H283990 8.850 2.491 1.335 -0.5286 -2.3719 -0.2489 39629TIP3 OH283991 9.934 0.934 0.179 -0.3445 0.5997 0.5555 39629TIP3 H183992 9.965 0.846 0.161 0.5755 0.9990 0.1257 39629TIP3 H283993 9.993 0.967 0.247 0.5945 1.5758 -0.6776 39630TIP3 OH283994 1.608 7.467 3.279 0.2561 0.2515 0.2068 39630TIP3 H183995 1.661 7.477 3.201 1.0061 1.1972 0.8219 39630TIP3 H283996 1.643 7.388 3.321 -1.3360 -1.3376 -1.2877 39631TIP3 OH283997 3.248 4.546 0.309 0.2136 0.1366 0.1527 39631TIP3 H183998 3.203 4.472 0.350 0.5700 -0.7964 -1.0625 39631TIP3 H283999 3.316 4.571 0.371 -0.0354 -0.4491 0.6652 39632TIP3 OH284000 11.036 7.682 11.715 0.8146 -0.3932 0.8706 39632TIP3 H184001 11.124 7.647 11.725 1.3028 -0.1802 -1.9359 39632TIP3 H284002 11.032 7.712 11.624 -1.9702 0.1361 1.0788 39633TIP3 OH284003 0.638 8.211 10.459 -0.1159 0.6827 -0.4117 39633TIP3 H184004 0.578 8.279 10.491 -0.7600 -1.2249 2.9475 39633TIP3 H284005 0.725 8.248 10.473 -0.4561 1.5747 -0.5500 39634TIP3 OH284006 8.471 9.477 9.248 -0.1359 0.1792 -0.3566 39634TIP3 H184007 8.409 9.549 9.235 0.6052 0.6363 -1.4709 39634TIP3 H284008 8.557 9.518 9.249 0.2369 -0.5857 0.0161 39635TIP3 OH284009 9.694 8.683 0.158 0.4324 -0.1311 0.7734 39635TIP3 H184010 9.727 8.745 0.223 -1.2023 -1.7381 3.3197 39635TIP3 H284011 9.746 8.604 0.169 1.2639 0.0778 -1.1507 39636TIP3 OH284012 6.220 3.641 11.140 -0.0684 -0.4322 -0.2455 39636TIP3 H184013 6.245 3.699 11.068 -2.1856 1.2024 0.2300 39636TIP3 H284014 6.221 3.698 11.218 0.6701 -1.7803 0.7687 39637TIP3 OH284015 4.665 1.122 0.585 0.1201 1.0151 0.3083 39637TIP3 H184016 4.623 1.125 0.670 0.0505 0.3350 0.3088 39637TIP3 H284017 4.621 1.189 0.533 0.3782 1.6469 0.8992 39638TIP3 OH284018 0.035 9.731 10.137 -0.2029 -0.5865 -0.5176 39638TIP3 H184019 0.096 9.730 10.064 0.3490 1.7113 -0.1824 39638TIP3 H284020 0.029 9.824 10.162 -2.4308 -0.9635 0.6358 39639TIP3 OH284021 12.254 0.694 3.148 0.9232 -0.3369 0.4501 39639TIP3 H184022 12.243 0.780 3.189 -2.7280 -0.2371 -0.3388 39639TIP3 H284023 12.224 0.632 3.214 -2.8660 -0.3354 -1.0078 39640TIP3 OH284024 5.907 10.824 0.182 0.1443 0.0677 -0.6864 39640TIP3 H184025 5.884 10.761 0.250 -0.5836 -2.1268 -2.7805 39640TIP3 H284026 6.001 10.813 0.169 0.3225 0.6449 0.0828 39641TIP3 OH284027 10.146 1.436 1.393 -0.6970 -0.0796 -0.0010 39641TIP3 H184028 10.124 1.509 1.451 -3.7890 -0.0578 -0.9886 39641TIP3 H284029 10.067 1.424 1.339 0.4442 -2.8458 -1.2595 39642TIP3 OH284030 6.869 6.647 10.090 -0.0556 -0.0324 0.2856 39642TIP3 H184031 6.797 6.645 10.027 -1.4470 1.6154 1.7271 39642TIP3 H284032 6.838 6.594 10.164 2.0383 -2.9771 -0.7217 39643TIP3 OH284033 10.496 8.567 8.107 -0.2675 -0.3223 -0.1480 39643TIP3 H184034 10.481 8.612 8.191 0.6233 0.7468 -0.5275 39643TIP3 H284035 10.451 8.621 8.042 0.2188 -0.3536 -0.5236 39644TIP3 OH284036 1.322 8.625 3.572 0.0885 -0.3122 0.2751 39644TIP3 H184037 1.254 8.673 3.618 0.0755 -0.6710 0.6284 39644TIP3 H284038 1.400 8.681 3.579 -0.2811 0.3270 -0.5447 39645TIP3 OH284039 6.245 9.435 4.673 -0.3857 0.2722 0.2829 39645TIP3 H184040 6.330 9.395 4.694 -0.0199 -0.1034 -1.6635 39645TIP3 H284041 6.248 9.521 4.715 1.5075 0.7715 -0.7197 39646TIP3 OH284042 0.130 11.262 12.776 0.4337 0.1447 0.4845 39646TIP3 H184043 0.181 11.181 12.770 0.7333 0.3445 0.3372 39646TIP3 H284044 0.087 11.257 12.861 0.5822 -0.0910 0.5461 39647TIP3 OH284045 10.400 5.100 13.661 0.4349 -0.1702 0.0901 39647TIP3 H184046 10.329 5.111 13.599 -0.5682 -1.0162 1.0448 39647TIP3 H284047 10.438 5.187 13.671 -0.5015 0.3054 -0.3933 39648TIP3 OH284048 6.285 10.482 4.746 -0.2927 0.2616 0.4303 39648TIP3 H184049 6.245 10.554 4.698 -0.8959 1.6042 2.7982 39648TIP3 H284050 6.294 10.412 4.681 -2.4631 1.4045 -1.2267 39649TIP3 OH284051 5.847 5.040 1.338 0.4227 -0.4473 0.0993 39649TIP3 H184052 5.927 5.093 1.338 -0.1537 0.4570 0.4163 39649TIP3 H284053 5.777 5.104 1.354 -0.6319 -0.8204 -2.5943 39650TIP3 OH284054 2.116 1.463 14.035 -0.4187 0.1779 0.8186 39650TIP3 H184055 2.136 1.371 14.053 -1.5405 -0.1481 0.4562 39650TIP3 H284056 2.189 1.511 14.074 1.0519 -0.9414 -0.4254 39651TIP3 OH284057 11.355 4.662 1.646 -0.5336 -0.0282 -0.2045 39651TIP3 H184058 11.426 4.698 1.699 -0.4767 -0.3943 -0.0319 39651TIP3 H284059 11.385 4.672 1.556 -0.5944 0.5157 -0.1654 39652TIP3 OH284060 11.358 1.098 0.644 -0.3399 0.4026 0.4345 39652TIP3 H184061 11.392 1.175 0.600 -0.8127 0.4274 0.1020 39652TIP3 H284062 11.262 1.108 0.639 -0.4089 -0.4129 0.0037 39653TIP3 OH284063 9.313 9.566 13.851 -0.6315 -0.4847 -0.3711 39653TIP3 H184064 9.271 9.540 13.769 -0.2054 -0.2596 -0.6659 39653TIP3 H284065 9.367 9.642 13.827 -0.6615 -0.2953 0.1595 39654TIP3 OH284066 8.622 2.570 9.744 0.8396 0.1642 -0.7648 39654TIP3 H184067 8.666 2.526 9.671 1.5547 1.9826 -1.5096 39654TIP3 H284068 8.693 2.593 9.804 0.2230 -1.5759 0.6949 39655TIP3 OH284069 4.824 1.206 12.061 0.1110 1.1458 -0.1247 39655TIP3 H184070 4.811 1.294 12.026 -2.7424 0.6300 -0.5872 39655TIP3 H284071 4.862 1.221 12.148 -1.3496 2.9316 0.2811 39656TIP3 OH284072 8.468 8.115 0.784 -0.0941 -0.3820 -0.0082 39656TIP3 H184073 8.451 8.046 0.849 -1.8492 -0.6875 -0.7428 39656TIP3 H284074 8.520 8.072 0.716 -1.7288 -1.2221 -0.7835 39657TIP3 OH284075 6.505 8.885 1.626 0.4115 -0.2057 0.0571 39657TIP3 H184076 6.540 8.974 1.633 -0.4325 0.0084 2.4406 39657TIP3 H284077 6.425 8.895 1.574 -0.9167 0.9077 2.1678 39658TIP3 OH284078 6.420 0.293 13.090 0.1660 0.1982 0.0914 39658TIP3 H184079 6.507 0.312 13.124 0.3108 2.0019 -1.1044 39658TIP3 H284080 6.368 0.370 13.115 -0.2899 0.5260 -1.7250 39659TIP3 OH284081 4.014 5.029 2.327 -0.4120 -0.4415 -0.4125 39659TIP3 H184082 4.000 5.121 2.351 0.6750 0.6155 -3.3992 39659TIP3 H284083 3.929 4.999 2.297 -0.7619 -0.4087 0.5260 39660TIP3 OH284084 4.600 2.309 11.162 0.3080 -0.2543 0.6592 39660TIP3 H184085 4.531 2.244 11.144 -0.2277 0.4954 -0.0428 39660TIP3 H284086 4.553 2.391 11.177 1.0524 0.3170 -0.0428 39661TIP3 OH284087 0.328 3.995 11.019 -0.1447 0.1419 -0.3873 39661TIP3 H184088 0.348 4.072 10.967 0.2228 -0.9160 -1.8837 39661TIP3 H284089 0.335 4.024 11.110 -0.0288 1.8491 -0.9224 39662TIP3 OH284090 0.861 8.182 13.029 0.0504 0.0974 -0.2048 39662TIP3 H184091 0.891 8.092 13.026 -0.9487 -0.2462 -0.2901 39662TIP3 H284092 0.769 8.178 13.002 -0.0984 1.0951 0.0976 39663TIP3 OH284093 7.321 0.380 11.045 -0.0943 0.7221 -0.3562 39663TIP3 H184094 7.315 0.431 11.125 -1.7826 -0.1351 0.1108 39663TIP3 H284095 7.400 0.326 11.057 -0.4537 0.4325 0.8354 39664TIP3 OH284096 1.281 10.579 10.544 -0.6443 -0.2989 -0.3894 39664TIP3 H184097 1.244 10.514 10.485 1.9926 0.4796 -3.1723 39664TIP3 H284098 1.212 10.644 10.555 -2.9645 -2.8960 1.6431 39665TIP3 OH284099 3.368 11.083 6.167 0.8508 -0.1182 -0.0245 39665TIP3 H184100 3.340 11.061 6.078 -0.9684 -0.8389 0.6823 39665TIP3 H284101 3.315 11.028 6.224 1.8141 0.4880 1.5400 39666TIP3 OH284102 3.267 3.004 0.948 0.2360 0.2586 0.5243 39666TIP3 H184103 3.294 2.999 0.857 1.4547 -0.8140 0.9152 39666TIP3 H284104 3.200 2.936 0.957 -1.1805 1.5315 0.0504 39667TIP3 OH284105 11.445 10.730 3.647 -0.3728 0.4663 -0.7611 39667TIP3 H184106 11.433 10.796 3.579 -1.9143 0.2077 -0.7657 39667TIP3 H284107 11.475 10.652 3.600 1.3121 1.0789 -0.7722 39668TIP3 OH284108 8.706 10.198 2.817 0.3333 -0.2638 0.4063 39668TIP3 H184109 8.623 10.155 2.834 0.5397 -1.0294 -0.4558 39668TIP3 H284110 8.768 10.155 2.875 0.0477 0.7154 1.4960 39669TIP3 OH284111 6.243 6.384 3.722 0.0360 -0.0475 -0.5679 39669TIP3 H184112 6.221 6.363 3.813 -1.2447 -1.0884 -1.0696 39669TIP3 H284113 6.277 6.302 3.686 -1.2257 -0.2108 -1.4966 39670TIP3 OH284114 10.406 0.674 3.015 0.2737 -0.1849 0.1234 39670TIP3 H184115 10.313 0.682 3.035 0.6155 1.7535 1.1018 39670TIP3 H284116 10.439 0.609 3.078 0.0369 0.9347 1.4320 39671TIP3 OH284117 12.219 0.292 1.098 -0.9460 -0.0539 0.5785 39671TIP3 H184118 12.213 0.223 1.164 0.3678 0.5753 1.3831 39671TIP3 H284119 12.256 0.367 1.144 0.9696 0.1012 -1.0740 39672TIP3 OH284120 8.978 6.673 0.213 -0.3429 -0.2710 -0.1847 39672TIP3 H184121 8.921 6.634 0.279 0.8822 -0.7093 0.6473 39672TIP3 H284122 9.034 6.600 0.184 -1.4816 -0.3344 -2.4247 39673TIP3 OH284123 2.486 6.926 11.531 -0.3115 -0.7443 0.1490 39673TIP3 H184124 2.554 6.961 11.589 -0.9507 1.9483 -0.6174 39673TIP3 H284125 2.409 6.978 11.551 -1.9944 -3.2022 0.4213 39674TIP3 OH284126 8.051 8.288 13.381 0.0783 0.1320 0.0665 39674TIP3 H184127 8.112 8.218 13.404 0.9085 1.1188 1.0492 39674TIP3 H284128 7.991 8.292 13.456 1.6587 2.1521 1.3450 39675TIP3 OH284129 11.380 0.842 0.651 0.0037 -0.1335 -0.0594 39675TIP3 H184130 11.434 0.836 0.572 1.5679 1.6825 0.7674 39675TIP3 H284131 11.350 0.933 0.652 0.6287 0.0886 1.7903 39676TIP3 OH284132 10.913 4.045 10.241 0.2417 0.1136 0.0159 39676TIP3 H184133 10.893 3.974 10.302 2.2333 -0.8485 -0.3395 39676TIP3 H284134 10.851 4.114 10.263 -0.2401 -0.8508 1.9608 39677TIP3 OH284135 4.711 9.522 13.936 0.2373 -0.2636 0.7546 39677TIP3 H184136 4.641 9.557 13.881 -0.9920 -1.5768 1.4177 39677TIP3 H284137 4.735 9.595 13.994 1.0410 0.9049 -0.9735 39678TIP3 OH284138 0.224 11.141 3.960 -0.2343 0.5780 -0.1596 39678TIP3 H184139 0.306 11.121 3.914 -0.1742 -1.4791 0.7033 39678TIP3 H284140 0.156 11.101 3.906 -0.3180 -0.4875 0.7068 39679TIP3 OH284141 4.584 3.517 11.731 -0.0149 -0.5256 0.1359 39679TIP3 H184142 4.554 3.602 11.698 -0.2634 0.0628 1.7620 39679TIP3 H284143 4.595 3.531 11.825 3.5395 -1.2421 -0.0327 39680TIP3 OH284144 7.090 1.747 4.231 -0.4286 -0.9861 0.9663 39680TIP3 H184145 7.057 1.717 4.147 -1.8103 -1.4034 1.6249 39680TIP3 H284146 7.139 1.673 4.266 2.5630 0.0461 -0.5832 39681TIP3 OH284147 7.964 11.118 3.410 0.0034 -0.7545 -0.2769 39681TIP3 H184148 7.883 11.159 3.442 1.1237 1.3412 0.0525 39681TIP3 H284149 7.986 11.054 3.477 -1.0957 -0.9872 -0.1134 39682TIP3 OH284150 1.870 8.509 9.717 0.2249 -0.2016 -0.7381 39682TIP3 H184151 1.852 8.475 9.805 0.3531 1.5388 0.0024 39682TIP3 H284152 1.904 8.434 9.669 -1.3751 -1.6016 0.1986 39683TIP3 OH284153 3.320 8.103 11.124 -0.3753 -0.1163 -0.6915 39683TIP3 H184154 3.332 8.179 11.181 -0.5393 0.5919 -1.5880 39683TIP3 H284155 3.409 8.078 11.098 -0.3803 0.4203 -1.2348 39684TIP3 OH284156 0.951 1.775 9.430 -0.1001 0.0550 0.3253 39684TIP3 H184157 0.863 1.813 9.437 0.8311 2.3138 0.9673 39684TIP3 H284158 0.970 1.776 9.337 -0.2512 0.9050 0.2912 39685TIP3 OH284159 8.887 3.742 11.835 0.0316 0.1639 0.1506 39685TIP3 H184160 8.911 3.742 11.742 -0.1233 0.3942 0.1101 39685TIP3 H284161 8.960 3.699 11.879 -0.4960 -1.1713 -0.2409 39686TIP3 OH284162 0.452 10.142 3.528 0.1279 0.3675 0.4182 39686TIP3 H184163 0.491 10.182 3.450 -0.4467 0.6020 0.2442 39686TIP3 H284164 0.388 10.205 3.558 -1.5568 -0.8350 -0.4696 39687TIP3 OH284165 2.521 2.691 11.426 0.3533 0.6798 -0.3793 39687TIP3 H184166 2.578 2.671 11.501 0.4082 0.3937 -0.4945 39687TIP3 H284167 2.525 2.612 11.372 2.2989 1.7775 -1.9751 39688TIP3 OH284168 3.337 5.330 13.579 0.2337 0.2213 0.2336 39688TIP3 H184169 3.338 5.372 13.666 3.5582 -0.5201 0.6613 39688TIP3 H284170 3.390 5.387 13.525 0.5743 -0.8164 -0.5437 39689TIP3 OH284171 11.934 6.080 4.580 0.0964 -0.1749 0.0640 39689TIP3 H184172 11.948 5.988 4.603 -0.8026 -0.7953 -1.6468 39689TIP3 H284173 12.010 6.104 4.527 -0.1634 -0.2466 -0.3414 39690TIP3 OH284174 2.129 12.136 10.398 0.0503 0.0825 -0.1095 39690TIP3 H184175 2.180 12.057 10.414 -1.8102 -1.2099 -0.1983 39690TIP3 H284176 2.157 12.166 10.312 -0.2406 -1.3523 -0.7276 39691TIP3 OH284177 12.036 4.335 3.539 -0.2899 -0.0552 -0.5697 39691TIP3 H184178 12.120 4.379 3.552 -0.6242 1.1773 -2.2484 39691TIP3 H284179 12.022 4.338 3.444 -0.7381 -3.0991 -0.6934 39692TIP3 OH284180 9.832 0.803 1.385 -0.7916 -0.4178 -0.5457 39692TIP3 H184181 9.739 0.819 1.401 -0.4367 1.7763 -0.3001 39692TIP3 H284182 9.873 0.812 1.472 -0.2664 -0.6578 -0.7608 39693TIP3 OH284183 2.260 2.827 3.482 0.2044 0.5971 -0.2759 39693TIP3 H184184 2.348 2.845 3.449 0.7123 -0.5424 0.3965 39693TIP3 H284185 2.254 2.878 3.563 0.2755 0.6197 -0.2845 39694TIP3 OH284186 9.566 6.800 10.752 0.0938 0.0688 -0.1743 39694TIP3 H184187 9.642 6.768 10.703 1.8785 0.6613 2.0403 39694TIP3 H284188 9.604 6.854 10.822 -2.4690 1.6032 0.1529 39695TIP3 OH284189 5.810 2.165 10.144 -0.4049 -0.5390 0.6478 39695TIP3 H184190 5.832 2.084 10.190 0.1045 -1.8287 -1.7087 39695TIP3 H284191 5.730 2.143 10.096 0.7110 -0.3047 -1.4324 39696TIP3 OH284192 10.344 11.278 13.491 -0.2311 -0.5807 -0.4456 39696TIP3 H184193 10.261 11.312 13.524 0.0537 -0.8203 0.5556 39696TIP3 H284194 10.348 11.309 13.400 -1.1635 -0.1252 -0.3453 39697TIP3 OH284195 3.359 6.154 9.869 -0.5395 0.7287 0.0137 39697TIP3 H184196 3.363 6.213 9.793 0.0764 1.7971 0.8335 39697TIP3 H284197 3.420 6.083 9.847 0.4594 1.5766 -0.0756 39698TIP3 OH284198 9.700 7.041 2.979 0.1712 -0.1644 -0.4962 39698TIP3 H184199 9.670 6.953 3.001 1.9902 -0.8183 -0.4833 39698TIP3 H284200 9.756 7.067 3.053 1.0604 0.2805 -1.3053 39699TIP3 OH284201 7.274 4.866 11.005 -0.2568 0.6027 -0.3528 39699TIP3 H184202 7.360 4.869 10.964 -0.8301 0.8061 -1.5651 39699TIP3 H284203 7.288 4.817 11.086 0.7581 -0.4027 -1.1183 39700TIP3 OH284204 8.653 10.103 1.909 -0.6803 0.3668 0.1750 39700TIP3 H184205 8.738 10.121 1.949 -0.8739 1.2860 0.1921 39700TIP3 H284206 8.673 10.076 1.819 -0.3895 1.1346 0.0009 39701TIP3 OH284207 5.863 5.846 9.905 -0.1070 0.2927 0.1898 39701TIP3 H184208 5.876 5.937 9.880 0.3654 0.0171 -0.6093 39701TIP3 H284209 5.945 5.820 9.945 0.9155 -0.6264 -2.2977 39702TIP3 OH284210 7.986 4.659 11.522 0.6615 0.4899 0.1232 39702TIP3 H184211 7.921 4.720 11.557 1.9038 0.6698 2.3260 39702TIP3 H284212 7.945 4.573 11.533 0.1026 0.7084 -0.1775 39703TIP3 OH284213 2.873 4.462 1.803 0.0667 -0.1720 -0.2408 39703TIP3 H184214 2.819 4.442 1.727 1.1217 -0.8650 -0.8304 39703TIP3 H284215 2.902 4.552 1.789 0.5121 -0.4013 -0.8276 39704TIP3 OH284216 10.313 3.417 8.946 -0.1376 -0.1256 -0.9743 39704TIP3 H184217 10.287 3.325 8.948 0.6476 -0.3552 -1.0612 39704TIP3 H284218 10.231 3.465 8.954 -0.4033 -0.8380 1.0434 39705TIP3 OH284219 4.646 2.654 13.492 -0.7262 0.6222 -0.0672 39705TIP3 H184220 4.704 2.615 13.558 -0.7707 -0.9115 -0.8803 39705TIP3 H284221 4.706 2.696 13.431 -0.5506 0.2761 -0.1383 39706TIP3 OH284222 0.867 5.796 2.568 -0.7026 -0.3316 -0.3766 39706TIP3 H184223 0.803 5.739 2.611 1.3841 -1.7288 1.0260 39706TIP3 H284224 0.869 5.875 2.623 -0.1368 -0.9144 0.4506 39707TIP3 OH284225 2.696 2.701 1.871 -0.5566 0.4267 0.2315 39707TIP3 H184226 2.708 2.757 1.947 -0.4664 -0.6377 1.0276 39707TIP3 H284227 2.627 2.640 1.896 -0.7083 0.2177 -0.6373 39708TIP3 OH284228 4.191 4.479 13.370 0.3137 0.2606 0.4420 39708TIP3 H184229 4.279 4.512 13.384 -0.3831 2.3157 0.3588 39708TIP3 H284230 4.176 4.491 13.276 -0.6869 1.7025 0.7597 39709TIP3 OH284231 2.021 1.029 10.741 0.4472 -0.1806 0.6435 39709TIP3 H184232 1.952 1.006 10.803 -1.1904 0.2108 -0.9604 39709TIP3 H284233 2.083 0.956 10.746 -0.0516 -0.5305 2.1478 39710TIP3 OH284234 6.101 7.122 4.492 0.2722 0.1534 0.3954 39710TIP3 H184235 6.040 7.051 4.472 0.2470 0.7368 -1.9110 39710TIP3 H284236 6.175 7.079 4.535 -0.7132 -0.9137 1.0580 39711TIP3 OH284237 7.421 0.639 0.949 -0.5181 -0.6142 -0.2033 39711TIP3 H184238 7.338 0.632 0.997 0.2057 -0.6911 1.0774 39711TIP3 H284239 7.411 0.718 0.895 -1.4978 -0.7482 -0.2505 39712TIP3 OH284240 2.788 11.150 11.538 -0.7187 0.0599 -0.0566 39712TIP3 H184241 2.782 11.225 11.478 -1.9838 0.6964 0.8248 39712TIP3 H284242 2.697 11.133 11.564 -0.1715 0.2567 2.1983 39713TIP3 OH284243 5.559 5.921 1.996 -0.8273 0.4307 -0.0212 39713TIP3 H184244 5.580 5.849 1.937 -2.3141 0.1156 -0.2165 39713TIP3 H284245 5.469 5.946 1.972 -0.4476 2.1596 0.2390 39714TIP3 OH284246 0.668 6.050 1.383 -0.3481 -0.0820 0.3789 39714TIP3 H184247 0.738 6.002 1.339 -2.6771 -1.4929 -2.0253 39714TIP3 H284248 0.654 6.002 1.465 -0.1061 -1.2348 -0.2449 39715TIP3 OH284249 4.944 0.314 3.087 0.0866 0.8779 0.4729 39715TIP3 H184250 4.937 0.233 3.138 0.0109 0.3512 -0.3482 39715TIP3 H284251 5.018 0.360 3.126 -0.3218 0.7501 1.4110 39716TIP3 OH284252 1.761 1.543 3.673 -0.2224 -0.1544 0.2964 39716TIP3 H184253 1.705 1.560 3.749 -0.7857 -1.3785 0.1667 39716TIP3 H284254 1.769 1.448 3.669 4.0894 -0.0764 1.9029 39717TIP3 OH284255 7.740 1.704 10.704 -0.1119 -0.3390 -0.7606 39717TIP3 H184256 7.647 1.729 10.703 0.0712 0.3434 -0.9605 39717TIP3 H284257 7.779 1.760 10.771 0.3683 0.1727 -1.4559 39718TIP3 OH284258 8.117 3.112 9.741 0.1147 0.4169 0.3808 39718TIP3 H184259 8.159 3.161 9.670 0.4614 0.7547 0.8117 39718TIP3 H284260 8.072 3.178 9.793 0.8063 0.3277 1.1207 39719TIP3 OH284261 5.861 7.187 10.928 -0.6014 -0.5293 0.1995 39719TIP3 H184262 5.809 7.128 10.984 -1.2446 -0.3742 -0.2227 39719TIP3 H284263 5.827 7.275 10.949 -0.0229 -0.3570 0.4302 39720TIP3 OH284264 6.201 1.578 12.424 0.5627 -0.1868 -0.3825 39720TIP3 H184265 6.128 1.636 12.445 -1.5602 -2.5212 -0.7429 39720TIP3 H284266 6.181 1.547 12.335 1.1302 -2.0570 0.1052 39721TIP3 OH284267 6.589 3.697 13.619 0.1512 -0.0118 -0.0955 39721TIP3 H184268 6.566 3.746 13.540 2.5665 1.3339 -0.0542 39721TIP3 H284269 6.598 3.606 13.590 -2.0384 -0.1137 -0.6598 39722TIP3 OH284270 8.797 10.103 4.344 0.4097 0.1022 -0.7584 39722TIP3 H184271 8.707 10.111 4.315 -0.0204 -0.3539 0.3935 39722TIP3 H284272 8.848 10.149 4.277 -0.5526 -0.5648 -2.0034 39723TIP3 OH284273 7.110 10.434 12.806 0.0344 -0.0262 -0.0790 39723TIP3 H184274 7.089 10.519 12.765 -0.7378 0.1740 0.7012 39723TIP3 H284275 7.041 10.422 12.871 0.7965 -0.7221 0.6098 39724TIP3 OH284276 0.497 0.707 0.405 0.0052 0.2098 -0.1315 39724TIP3 H184277 0.410 0.718 0.368 0.5176 -0.3654 -1.5982 39724TIP3 H284278 0.502 0.772 0.475 -2.8037 -1.9811 2.3813 39725TIP3 OH284279 11.390 5.636 11.910 -0.3095 -0.3482 -0.5514 39725TIP3 H184280 11.469 5.610 11.863 -0.0787 -0.5659 -0.0529 39725TIP3 H284281 11.415 5.629 12.003 0.2926 3.1213 -0.3234 39726TIP3 OH284282 8.017 9.807 0.678 0.3312 0.0792 0.5485 39726TIP3 H184283 8.076 9.835 0.748 -0.5957 -1.0672 1.8536 39726TIP3 H284284 7.939 9.862 0.689 -0.3126 -0.9226 1.2557 39727TIP3 OH284285 6.978 3.946 13.316 -0.3965 -0.8623 -0.1422 39727TIP3 H184286 6.944 4.034 13.296 2.3957 0.1181 -1.1182 39727TIP3 H284287 7.025 3.957 13.398 -0.3505 -1.5617 -0.0731 39728TIP3 OH284288 8.642 0.206 2.485 -0.1403 -0.7030 0.0657 39728TIP3 H184289 8.612 0.280 2.538 -0.3226 0.1477 -1.1748 39728TIP3 H284290 8.733 0.192 2.511 0.0138 0.2254 0.0402 39729TIP3 OH284291 9.715 5.167 14.077 0.1362 0.7372 -0.1588 39729TIP3 H184292 9.639 5.122 14.037 -0.4042 -1.0236 2.5953 39729TIP3 H284293 9.676 5.233 14.134 0.7648 0.9700 -0.0003 39730TIP3 OH284294 8.288 10.022 1.687 0.4162 -0.1787 0.4086 39730TIP3 H184295 8.343 9.989 1.758 0.7419 -0.4569 0.0316 39730TIP3 H284296 8.345 10.082 1.639 1.2981 -2.4314 -1.5542 39731TIP3 OH284297 7.134 5.969 13.014 0.3734 0.4351 -0.0766 39731TIP3 H184298 7.229 5.977 13.008 0.5810 -2.2431 -2.3512 39731TIP3 H284299 7.120 5.904 13.083 0.2454 0.2742 -0.2526 39732TIP3 OH284300 10.944 5.940 12.153 0.6377 0.2127 -0.1434 39732TIP3 H184301 10.937 5.940 12.248 -3.3379 -3.6711 -0.1371 39732TIP3 H284302 10.883 6.008 12.124 -0.0153 -0.2312 0.1545 39733TIP3 OH284303 3.964 12.125 3.927 0.3712 0.3015 -0.2098 39733TIP3 H184304 4.035 12.185 3.947 0.6936 0.1748 -0.9351 39733TIP3 H284305 3.934 12.152 3.840 -0.5431 0.4236 0.1351 39734TIP3 OH284306 7.577 11.696 13.761 0.1574 0.6258 0.0074 39734TIP3 H184307 7.666 11.711 13.792 0.2628 1.1987 -0.5550 39734TIP3 H284308 7.537 11.640 13.829 0.9869 0.2199 0.1793 39735TIP3 OH284309 11.960 5.837 2.548 0.1900 -0.2340 -0.3674 39735TIP3 H184310 11.928 5.916 2.592 -0.7294 -0.7849 -0.0277 39735TIP3 H284311 11.933 5.847 2.457 -0.5983 -0.5099 -0.1651 39736TIP3 OH284312 7.039 5.718 5.354 0.6322 -0.1143 -0.0644 39736TIP3 H184313 7.069 5.656 5.288 -2.0876 -0.8823 -0.6805 39736TIP3 H284314 7.092 5.796 5.338 -0.3257 -0.0084 -3.6959 39737TIP3 OH284315 5.112 7.131 10.862 -0.3288 0.3973 -0.5397 39737TIP3 H184316 5.192 7.089 10.894 0.1443 0.5616 -1.4734 39737TIP3 H284317 5.141 7.183 10.787 -0.8914 2.3995 0.5480 39738TIP3 OH284318 8.725 1.227 11.434 0.3372 -0.4295 -0.1743 39738TIP3 H184319 8.762 1.166 11.498 1.0799 -0.3627 -0.5214 39738TIP3 H284320 8.632 1.233 11.456 0.6371 -0.1430 1.1131 39739TIP3 OH284321 9.606 8.795 3.380 0.0223 -0.2456 -0.5727 39739TIP3 H184322 9.624 8.888 3.369 -0.6021 -0.1649 -0.9395 39739TIP3 H284323 9.521 8.781 3.338 0.0508 -0.9556 -0.4143 39740TIP3 OH284324 2.750 6.053 4.943 0.3169 0.4180 0.2603 39740TIP3 H184325 2.671 6.003 4.963 0.3068 0.1948 -0.3047 39740TIP3 H284326 2.731 6.093 4.858 0.7467 0.4949 0.1996 39741TIP3 OH284327 9.556 0.161 12.644 0.0686 0.5327 0.3527 39741TIP3 H184328 9.646 0.156 12.679 -0.2649 1.7721 1.4831 39741TIP3 H284329 9.501 0.134 12.718 -0.4934 -0.6043 -0.4562 39742TIP3 OH284330 7.700 3.047 3.561 -0.1744 -0.0201 -0.1523 39742TIP3 H184331 7.629 3.103 3.529 -0.7542 1.2051 2.9359 39742TIP3 H284332 7.677 3.028 3.652 2.1129 -1.9157 0.1460 39743TIP3 OH284333 9.332 0.249 12.278 0.0543 -0.2003 -0.5913 39743TIP3 H184334 9.403 0.200 12.237 1.5636 1.2828 0.0887 39743TIP3 H284335 9.373 0.290 12.355 -2.1279 -1.1705 1.1969 39744TIP3 OH284336 3.846 8.614 4.153 0.2051 -0.1944 0.0324 39744TIP3 H184337 3.829 8.584 4.063 2.1117 1.3833 -0.9531 39744TIP3 H284338 3.850 8.534 4.205 -0.7389 -1.1757 -1.3312 39745TIP3 OH284339 1.899 7.499 11.964 0.1721 -0.5697 0.0480 39745TIP3 H184340 1.879 7.468 11.876 0.5961 0.3878 -0.3966 39745TIP3 H284341 1.837 7.571 11.979 -0.5065 -1.2979 0.8926 39746TIP3 OH284342 10.270 6.916 0.237 -0.5179 0.8380 -0.2713 39746TIP3 H184343 10.200 6.869 0.283 0.5842 0.4668 1.0804 39746TIP3 H284344 10.351 6.874 0.266 0.2605 0.5226 -2.6440 39747TIP3 OH284345 3.823 10.659 12.550 0.5399 0.0529 -0.0464 39747TIP3 H184346 3.808 10.747 12.515 -0.9094 -0.3313 -0.4509 39747TIP3 H284347 3.743 10.639 12.598 0.5904 -1.2842 -0.4838 39748TIP3 OH284348 5.203 8.592 14.040 -0.7093 -0.0936 -0.3128 39748TIP3 H184349 5.206 8.668 13.982 0.6550 0.2736 0.2193 39748TIP3 H284350 5.120 8.601 14.087 0.3684 2.2473 1.2766 39749TIP3 OH284351 5.133 6.388 2.037 -0.0605 -0.3997 0.5081 39749TIP3 H184352 5.105 6.335 1.962 0.9832 0.1963 -0.3195 39749TIP3 H284353 5.129 6.328 2.111 0.9875 -1.6221 -0.3922 39750TIP3 OH284354 10.978 10.631 4.379 -0.0229 -0.0265 -0.3014 39750TIP3 H184355 10.965 10.661 4.469 -0.5304 1.2906 -0.7889 39750TIP3 H284356 11.041 10.692 4.342 0.3721 -0.7046 -0.7860 39751TIP3 OH284357 9.030 7.244 11.070 1.0648 0.0363 -0.4757 39751TIP3 H184358 8.963 7.272 11.132 3.3050 -1.3701 2.8499 39751TIP3 H284359 8.984 7.186 11.009 -1.4047 2.1780 -0.8226 39752TIP3 OH284360 11.989 11.980 1.811 0.1892 0.5384 -0.0395 39752TIP3 H184361 11.930 11.988 1.885 0.0400 -0.4155 -0.0364 39752TIP3 H284362 11.934 11.996 1.734 -0.5074 -1.9235 -0.1451 39753TIP3 OH284363 0.158 3.601 3.915 -0.0560 0.5628 -0.4532 39753TIP3 H184364 0.141 3.563 4.001 1.5843 -1.4416 -0.9324 39753TIP3 H284365 0.187 3.691 3.934 1.4927 -0.2163 1.2348 39754TIP3 OH284366 5.908 6.558 10.538 0.1385 -0.1183 -0.3527 39754TIP3 H184367 5.982 6.600 10.582 -1.0534 0.5228 1.1252 39754TIP3 H284368 5.922 6.464 10.554 -0.7197 0.1114 2.3345 39755TIP3 OH284369 6.220 11.964 5.250 0.2104 0.2842 -0.2685 39755TIP3 H184370 6.289 11.898 5.254 0.6890 0.4201 -3.5810 39755TIP3 H284371 6.167 11.939 5.174 -2.8080 0.8136 1.4940 39756TIP3 OH284372 5.419 10.859 1.900 0.1325 0.5915 0.3808 39756TIP3 H184373 5.386 10.890 1.816 -1.4797 -0.7893 0.4420 39756TIP3 H284374 5.489 10.798 1.878 -0.5899 -0.1194 -0.0330 39757TIP3 OH284375 8.589 4.362 1.795 0.1134 0.6743 0.6796 39757TIP3 H184376 8.590 4.267 1.795 -0.6196 0.6419 1.8483 39757TIP3 H284377 8.588 4.386 1.702 -1.6205 -0.5126 0.3363 39758TIP3 OH284378 9.900 2.039 4.416 0.0478 -0.2896 -0.1506 39758TIP3 H184379 9.876 2.130 4.398 0.2368 -0.0760 0.6616 39758TIP3 H284380 9.834 1.987 4.369 0.5140 0.2369 -1.4380 39759TIP3 OH284381 5.214 0.399 2.369 0.1166 0.0981 -0.3858 39759TIP3 H184382 5.293 0.350 2.393 -0.7435 -0.6863 0.9709 39759TIP3 H284383 5.247 0.479 2.327 1.5778 -1.0209 -1.4919 39760TIP3 OH284384 2.093 5.678 11.511 0.0332 -0.1541 0.1209 39760TIP3 H184385 2.149 5.659 11.435 0.1070 -1.3667 0.4552 39760TIP3 H284386 2.152 5.720 11.574 0.7583 -1.9290 0.6950 39761TIP3 OH284387 3.382 4.474 2.742 0.4407 0.0355 -0.6905 39761TIP3 H184388 3.430 4.542 2.789 1.9133 -0.3045 -1.6248 39761TIP3 H284389 3.330 4.430 2.809 0.2551 1.4168 0.0958 39762TIP3 OH284390 11.234 5.212 12.597 0.6818 -0.2520 -0.4892 39762TIP3 H184391 11.260 5.185 12.509 -0.7114 2.4720 -1.8663 39762TIP3 H284392 11.139 5.219 12.593 0.7133 1.4927 0.6917 39763TIP3 OH284393 4.087 10.275 1.202 0.4105 0.1284 -0.6800 39763TIP3 H184394 4.069 10.219 1.127 -3.7567 -1.8134 1.4269 39763TIP3 H284395 4.082 10.217 1.278 2.6544 2.2968 1.3217 39764TIP3 OH284396 2.690 9.978 11.296 0.0059 -0.4684 -0.1699 39764TIP3 H184397 2.785 9.988 11.287 0.1222 -0.5332 0.8263 39764TIP3 H284398 2.675 9.885 11.285 0.1342 -0.5400 0.2388 39765TIP3 OH284399 0.753 10.108 1.291 -0.0460 -0.3599 0.2921 39765TIP3 H184400 0.687 10.177 1.281 0.8787 0.7875 1.6550 39765TIP3 H284401 0.818 10.129 1.224 -1.6316 -2.3364 -2.0572 39766TIP3 OH284402 5.999 8.138 3.629 0.2021 0.3517 0.1197 39766TIP3 H184403 6.088 8.115 3.603 0.0753 0.3964 -0.3725 39766TIP3 H284404 5.966 8.059 3.671 0.6121 0.4752 0.6732 39767TIP3 OH284405 4.588 12.119 11.436 -0.0209 0.0584 0.8215 39767TIP3 H184406 4.680 12.094 11.441 0.1009 -0.2875 -1.6296 39767TIP3 H284407 4.544 12.042 11.400 -1.4323 -0.0139 2.5465 39768TIP3 OH284408 11.217 8.158 1.288 0.0201 0.7601 0.2216 39768TIP3 H184409 11.130 8.180 1.321 -0.1648 -0.2573 0.4506 39768TIP3 H284410 11.204 8.141 1.195 -0.4332 -1.3094 0.6086 39769TIP3 OH284411 0.418 3.677 10.409 0.3738 -0.4624 -0.1996 39769TIP3 H184412 0.483 3.748 10.407 0.9095 -0.9256 -2.3357 39769TIP3 H284413 0.340 3.715 10.368 -0.0200 -0.5445 0.4534 39770TIP3 OH284414 12.058 10.690 12.869 -0.3301 -0.1328 0.3530 39770TIP3 H184415 12.124 10.668 12.802 -0.2349 -0.6414 0.6108 39770TIP3 H284416 12.022 10.774 12.840 -1.9671 -1.4128 -1.6298 39771TIP3 OH284417 11.108 5.843 11.635 -0.2317 0.3572 0.4226 39771TIP3 H184418 11.191 5.834 11.588 -0.1775 -0.4533 0.6551 39771TIP3 H284419 11.082 5.934 11.622 -0.3114 0.1201 -1.3315 39772TIP3 OH284420 10.212 8.630 2.181 0.6235 -0.1595 -0.1696 39772TIP3 H184421 10.191 8.720 2.205 2.1076 0.5368 -1.3050 39772TIP3 H284422 10.245 8.591 2.262 -0.0229 0.3104 0.3315 39773TIP3 OH284423 10.800 7.712 2.539 -0.0838 -0.0369 -0.6073 39773TIP3 H184424 10.792 7.709 2.634 2.8674 1.5820 -0.1760 39773TIP3 H284425 10.739 7.646 2.507 1.3724 -3.2787 2.5970 39774TIP3 OH284426 5.212 6.874 4.021 0.0096 -0.0065 0.0284 39774TIP3 H184427 5.213 6.886 3.926 0.4710 -0.8659 -0.0845 39774TIP3 H284428 5.287 6.817 4.039 0.3968 0.7754 0.9975 39775TIP3 OH284429 6.093 8.608 11.268 0.6139 -0.6522 -0.1908 39775TIP3 H184430 6.016 8.566 11.229 1.7388 -1.8433 -1.2295 39775TIP3 H284431 6.110 8.684 11.213 -1.7736 1.6891 2.0308 39776TIP3 OH284432 1.597 9.787 2.599 0.1150 0.0468 -0.0902 39776TIP3 H184433 1.534 9.785 2.671 -0.5458 -1.2396 -0.6619 39776TIP3 H284434 1.681 9.806 2.641 -0.4111 0.2609 0.8913 39777TIP3 OH284435 9.832 4.161 13.068 -0.1754 0.1253 -0.1844 39777TIP3 H184436 9.750 4.140 13.112 -0.1481 0.4497 0.0205 39777TIP3 H284437 9.891 4.089 13.090 -0.9568 -1.1115 -1.8432 39778TIP3 OH284438 6.228 6.110 12.069 -0.2228 0.4266 0.1136 39778TIP3 H184439 6.263 6.052 12.001 2.8786 2.8167 -0.5553 39778TIP3 H284440 6.278 6.088 12.147 -0.5029 0.7875 0.3949 39779TIP3 OH284441 10.399 1.541 2.360 0.0532 0.1961 -0.4841 39779TIP3 H184442 10.474 1.527 2.303 -1.1698 0.9304 -2.4114 39779TIP3 H284443 10.377 1.634 2.348 -1.3852 -0.0878 -0.3119 39780TIP3 OH284444 9.076 5.880 1.892 -0.0130 0.2251 0.7563 39780TIP3 H184445 9.053 5.963 1.849 -0.6932 0.9222 2.4169 39780TIP3 H284446 9.158 5.899 1.938 1.1991 -0.7746 -0.8568 39781TIP3 OH284447 1.857 3.277 12.714 -0.1096 0.0378 0.5211 39781TIP3 H184448 1.819 3.354 12.670 1.1078 -0.5058 -1.5998 39781TIP3 H284449 1.914 3.238 12.648 1.1125 -1.3722 2.3474 39782TIP3 OH284450 12.167 4.726 12.837 -0.8571 0.5407 0.6296 39782TIP3 H184451 12.108 4.733 12.761 0.2170 -0.5727 -0.3417 39782TIP3 H284452 12.152 4.638 12.870 0.9255 -0.1280 -0.2344 39783TIP3 OH284453 10.856 0.801 5.184 -0.4888 -0.1836 0.4071 39783TIP3 H184454 10.805 0.719 5.186 -0.4131 -0.3226 -1.5931 39783TIP3 H284455 10.924 0.788 5.250 -0.1391 -1.9940 -0.2526 39784TIP3 OH284456 10.846 10.321 3.925 -0.6271 0.4123 0.2571 39784TIP3 H184457 10.782 10.279 3.982 0.1790 -0.4176 0.5815 39784TIP3 H284458 10.901 10.374 3.984 -1.9426 2.3886 -0.2073 39785TIP3 OH284459 3.336 6.398 13.248 -0.2443 -0.1741 -0.4414 39785TIP3 H184460 3.391 6.476 13.260 0.2429 -0.7520 1.2856 39785TIP3 H284461 3.246 6.433 13.248 0.0194 0.6088 -1.8896 39786TIP3 OH284462 10.269 7.044 11.576 -0.0437 0.2360 -0.6330 39786TIP3 H184463 10.325 7.012 11.506 -0.3563 -0.0668 -0.7456 39786TIP3 H284464 10.221 6.967 11.606 2.0378 -0.2312 1.7713 39787TIP3 OH284465 5.904 7.822 12.261 -0.0292 0.8625 -0.1179 39787TIP3 H184466 5.884 7.847 12.171 -0.0281 2.2430 0.2418 39787TIP3 H284467 5.843 7.875 12.314 2.6369 3.1963 0.8713 39788TIP3 OH284468 11.011 9.056 10.429 0.6653 -0.1414 -0.7478 39788TIP3 H184469 11.040 9.055 10.521 0.8049 1.8629 -0.7090 39788TIP3 H284470 11.011 9.149 10.406 -1.9673 -0.3603 -1.9648 39789TIP3 OH284471 0.327 8.242 13.181 -0.1411 0.4579 -0.1754 39789TIP3 H184472 0.242 8.285 13.182 0.2151 1.3525 -2.3710 39789TIP3 H284473 0.316 8.171 13.117 0.2280 -0.6717 0.9784 39790TIP3 OH284474 5.932 5.994 12.084 -0.2672 -0.1934 -0.5085 39790TIP3 H184475 5.937 5.919 12.143 -1.5848 -0.6209 -0.9051 39790TIP3 H284476 6.023 6.009 12.056 0.2494 -0.5379 0.9023 39791TIP3 OH284477 10.369 7.912 3.255 0.4713 -0.0366 -0.0957 39791TIP3 H184478 10.298 7.962 3.216 -0.3264 -1.3243 -0.3440 39791TIP3 H284479 10.441 7.975 3.262 -0.2315 0.9307 -1.1324 39792TIP3 OH284480 4.245 10.165 4.863 0.2311 0.5873 -0.5321 39792TIP3 H184481 4.332 10.180 4.900 0.0786 1.8764 -0.6614 39792TIP3 H284482 4.186 10.175 4.937 0.0088 2.1736 -0.8847 39793TIP3 OH284483 3.038 0.747 11.672 -0.4436 0.4130 0.3225 39793TIP3 H184484 2.984 0.825 11.683 0.0726 0.4437 3.7492 39793TIP3 H284485 2.989 0.677 11.717 0.7300 -0.3540 0.4576 39794TIP3 OH284486 7.771 3.767 13.490 0.6292 0.2063 0.2042 39794TIP3 H184487 7.788 3.674 13.474 -1.9180 -0.4149 0.7029 39794TIP3 H284488 7.852 3.810 13.465 2.1979 -2.2105 0.6948 39795TIP3 OH284489 5.814 8.310 13.043 0.6163 0.1927 -0.3702 39795TIP3 H184490 5.740 8.301 13.103 1.9031 -1.0725 1.1193 39795TIP3 H284491 5.849 8.222 13.034 2.7983 0.9407 0.1136 39796TIP3 OH284492 0.675 0.907 2.178 -0.3513 -0.1275 0.0989 39796TIP3 H184493 0.630 0.840 2.127 0.1961 -0.3432 -0.1126 39796TIP3 H284494 0.625 0.913 2.260 -1.8216 0.9248 -0.8289 39797TIP3 OH284495 0.685 4.192 0.822 0.1218 -0.3095 -0.2453 39797TIP3 H184496 0.605 4.244 0.814 -0.2617 -0.5034 1.7414 39797TIP3 H284497 0.659 4.103 0.800 0.1191 -0.1505 -0.9046 39798TIP3 OH284498 11.877 0.434 4.011 -0.1727 -0.0501 -0.1602 39798TIP3 H184499 11.788 0.467 3.996 -0.4561 -1.0440 -0.7455 39798TIP3 H284500 11.866 0.356 4.064 0.4058 0.1650 0.2846 39799TIP3 OH284501 0.093 11.012 9.866 -0.1838 -0.0383 0.0446 39799TIP3 H184502 0.081 10.932 9.918 0.5775 -0.0086 0.2760 39799TIP3 H284503 0.013 11.063 9.883 -1.0555 -1.0892 -0.7463 39800TIP3 OH284504 6.570 7.295 11.070 -0.9343 -0.0970 -0.3862 39800TIP3 H184505 6.525 7.302 11.154 -0.2705 2.3548 -0.1596 39800TIP3 H284506 6.524 7.358 11.013 0.1665 0.0707 -1.1121 39801TIP3 OH284507 6.173 7.641 12.196 0.4368 -0.0649 0.0857 39801TIP3 H184508 6.171 7.727 12.154 0.9597 -0.0095 0.1713 39801TIP3 H284509 6.255 7.601 12.167 -1.4013 -2.0298 -2.8459 39802TIP3 OH284510 1.668 3.712 12.244 0.7788 -0.0555 0.0230 39802TIP3 H184511 1.720 3.639 12.211 1.2051 0.1774 0.1743 39802TIP3 H284512 1.578 3.678 12.248 1.3264 -1.4410 2.5366 39803TIP3 OH284513 9.522 4.093 10.344 0.2110 0.5071 -0.4863 39803TIP3 H184514 9.535 4.072 10.437 0.0340 1.5088 -0.2236 39803TIP3 H284515 9.522 4.008 10.301 0.1259 0.0089 0.4515 39804TIP3 OH284516 5.372 4.381 1.406 -0.0824 -0.0604 0.4891 39804TIP3 H184517 5.398 4.392 1.315 -2.4184 -2.8887 -0.6917 39804TIP3 H284518 5.450 4.346 1.449 0.5344 -0.4540 -0.8880 39805TIP3 OH284519 2.872 0.107 4.547 -0.1885 -0.3637 0.2209 39805TIP3 H184520 2.779 0.112 4.572 0.0074 -1.2662 1.2007 39805TIP3 H284521 2.907 0.194 4.567 -0.3849 -0.6089 1.7173 39806TIP3 OH284522 1.939 3.921 2.384 0.0050 -0.6871 -0.2135 39806TIP3 H184523 1.925 3.929 2.479 0.4430 0.4511 -0.2331 39806TIP3 H284524 1.950 4.011 2.354 1.8865 -1.1540 -1.0357 39807TIP3 OH284525 7.391 10.397 1.059 -0.2877 0.3120 -0.1069 39807TIP3 H184526 7.395 10.412 1.153 3.7027 -2.3551 0.3842 39807TIP3 H284527 7.299 10.382 1.040 -1.2099 0.9534 3.3310 39808TIP3 OH284528 11.511 1.081 12.397 0.4440 -0.5512 -0.5935 39808TIP3 H184529 11.518 1.012 12.464 0.7383 -0.1662 -0.2263 39808TIP3 H284530 11.420 1.077 12.368 -0.3481 0.8384 1.5101 39809TIP3 OH284531 6.901 11.232 11.352 0.5895 0.2318 0.6512 39809TIP3 H184532 6.861 11.309 11.314 -1.0748 -0.3805 1.0807 39809TIP3 H284533 6.829 11.186 11.395 2.1028 0.1971 3.3763 39810TIP3 OH284534 2.648 5.643 12.902 0.0028 0.3294 -0.1365 39810TIP3 H184535 2.698 5.630 12.983 0.3748 0.9911 -0.2535 39810TIP3 H284536 2.558 5.618 12.925 -0.0223 1.1137 0.6615 39811TIP3 OH284537 1.090 7.348 3.731 0.2443 -0.1417 0.1439 39811TIP3 H184538 1.181 7.378 3.740 0.5262 -0.9489 0.1543 39811TIP3 H284539 1.057 7.394 3.655 -0.0417 1.7950 1.3911 39812TIP3 OH284540 11.995 0.600 4.477 0.1441 0.7881 0.1785 39812TIP3 H184541 12.019 0.640 4.561 1.7700 0.8753 -0.3014 39812TIP3 H284542 12.047 0.520 4.473 -0.7307 0.2258 -0.2926 39813TIP3 OH284543 5.104 3.800 2.046 -0.7341 -0.3098 -0.1162 39813TIP3 H184544 5.014 3.777 2.022 -0.4833 -1.4990 0.0402 39813TIP3 H284545 5.094 3.865 2.115 -1.4974 -1.3622 0.7973 39814TIP3 OH284546 2.197 0.125 0.924 -0.1587 -0.0501 -0.6494 39814TIP3 H184547 2.173 0.165 0.840 -1.1029 0.9358 0.0529 39814TIP3 H284548 2.292 0.130 0.927 -0.1256 0.0155 -1.6136 39815TIP3 OH284549 6.754 5.479 11.322 0.3098 -0.5436 0.4282 39815TIP3 H184550 6.713 5.530 11.252 1.2220 0.2571 0.4545 39815TIP3 H284551 6.698 5.402 11.332 0.9784 -1.4834 -2.2532 39816TIP3 OH284552 11.464 5.272 13.903 0.3215 0.5545 0.5190 39816TIP3 H184553 11.388 5.215 13.892 0.5920 0.3022 -0.0780 39816TIP3 H284554 11.525 5.220 13.956 -0.2970 1.1236 1.8365 39817TIP3 OH284555 11.670 4.909 3.767 0.2563 0.5845 -0.3758 39817TIP3 H184556 11.645 4.995 3.800 0.5223 -0.2256 2.1098 39817TIP3 H284557 11.591 4.856 3.776 0.9986 -0.2863 1.3356 39818TIP3 OH284558 5.171 7.018 4.250 0.6383 0.0149 -0.3780 39818TIP3 H184559 5.097 6.972 4.291 0.8690 0.8466 1.0483 39818TIP3 H284560 5.186 6.971 4.168 -1.9132 0.2663 -1.0572 39819TIP3 OH284561 0.582 6.149 3.699 -0.4171 0.5423 -0.0387 39819TIP3 H184562 0.577 6.200 3.780 -1.0044 0.4984 -0.0435 39819TIP3 H284563 0.670 6.168 3.664 -0.0869 0.4036 0.7034 39820TIP3 OH284564 8.343 10.597 12.418 -0.0444 -0.1989 0.0155 39820TIP3 H184565 8.250 10.605 12.395 0.6013 2.0957 -2.3516 39820TIP3 H284566 8.364 10.679 12.462 0.7226 -1.0228 1.2395 39821TIP3 OH284567 11.077 4.428 2.814 -0.0115 -0.1017 0.4018 39821TIP3 H184568 11.028 4.510 2.803 1.8990 1.0453 0.0736 39821TIP3 H284569 11.092 4.398 2.724 1.5958 0.6396 0.4000 39822TIP3 OH284570 4.878 2.659 2.903 -0.7628 0.6856 0.5502 39822TIP3 H184571 4.794 2.693 2.873 -2.1135 -2.0989 0.8850 39822TIP3 H284572 4.871 2.659 2.998 -1.1847 -1.2144 0.5636 39823TIP3 OH284573 0.329 4.209 11.951 -0.2084 -0.4424 -0.1947 39823TIP3 H184574 0.235 4.223 11.944 0.1663 1.6429 -2.0047 39823TIP3 H284575 0.366 4.297 11.958 1.6794 -1.1703 -0.5180 39824TIP3 OH284576 5.215 4.202 3.348 -0.1218 0.2375 0.2369 39824TIP3 H184577 5.183 4.241 3.429 -0.4189 0.6176 -0.0565 39824TIP3 H284578 5.307 4.228 3.343 0.1378 -0.5248 0.8859 39825TIP3 OH284579 0.378 5.145 14.118 -0.3404 -0.8460 -0.0938 39825TIP3 H184580 0.423 5.207 14.060 0.7450 -0.3321 1.2505 39825TIP3 H284581 0.285 5.162 14.104 -0.0716 1.6257 0.7692 39826TIP3 OH284582 9.950 1.960 13.066 -0.5639 -0.8126 -0.1682 39826TIP3 H184583 9.907 1.987 13.147 1.8404 0.4378 0.8035 39826TIP3 H284584 9.879 1.927 13.011 -2.5244 -0.1058 1.7772 39827TIP3 OH284585 3.169 2.901 4.475 0.3644 0.0927 0.1296 39827TIP3 H184586 3.257 2.865 4.466 -0.2904 -1.3986 -0.6077 39827TIP3 H284587 3.120 2.863 4.403 -1.3048 -0.4449 1.4805 39828TIP3 OH284588 7.194 11.824 10.826 0.7960 -0.1052 0.7914 39828TIP3 H184589 7.264 11.785 10.774 -0.6102 1.1342 -2.2579 39828TIP3 H284590 7.123 11.760 10.825 0.6076 0.0993 0.8202 39829TIP3 OH284591 4.539 3.138 10.243 0.2621 0.4259 -0.3322 39829TIP3 H184592 4.503 3.052 10.266 0.7130 -0.1424 -1.6282 39829TIP3 H284593 4.619 3.145 10.296 0.1877 0.0818 -0.1711 39830TIP3 OH284594 2.290 1.977 4.309 0.4521 0.5243 0.1452 39830TIP3 H184595 2.324 1.919 4.241 0.6687 0.8857 -0.0581 39830TIP3 H284596 2.205 2.005 4.275 0.7076 0.9708 -0.1357 39831TIP3 OH284597 7.559 7.829 2.068 -0.5923 0.0433 0.1640 39831TIP3 H184598 7.614 7.882 2.125 -0.8412 1.4100 -0.8236 39831TIP3 H284599 7.605 7.745 2.063 0.3497 0.4834 0.9450 39832TIP3 OH284600 7.409 2.002 1.573 0.5060 -0.4346 -0.3274 39832TIP3 H184601 7.488 2.043 1.609 0.5599 -0.3031 -0.5941 39832TIP3 H284602 7.442 1.930 1.519 0.4242 -0.6505 -0.0935 39833TIP3 OH284603 2.169 9.423 4.415 -0.0051 0.2649 -0.7651 39833TIP3 H184604 2.248 9.468 4.446 -0.4035 0.6099 -0.2244 39833TIP3 H284605 2.195 9.331 4.408 0.4337 0.3675 -0.5457 39834TIP3 OH284606 10.445 8.260 10.904 -0.3479 -0.1851 -0.5206 39834TIP3 H184607 10.425 8.265 10.998 0.5455 -2.0491 -0.1814 39834TIP3 H284608 10.526 8.209 10.900 0.2063 0.7684 -2.2617 39835TIP3 OH284609 8.474 2.891 0.155 0.5188 0.0434 0.3675 39835TIP3 H184610 8.525 2.967 0.185 3.2103 -1.9039 1.0666 39835TIP3 H284611 8.527 2.815 0.179 -0.9762 -2.0132 -2.2746 39836TIP3 OH284612 4.874 0.118 5.512 0.4226 0.3062 -0.4680 39836TIP3 H184613 4.841 0.149 5.596 3.1860 0.1469 0.7941 39836TIP3 H284614 4.801 0.071 5.473 -1.9360 3.0269 0.3580 39837TIP3 OH284615 4.265 7.735 3.982 0.1793 0.4874 0.1009 39837TIP3 H184616 4.317 7.666 3.941 -0.3580 -0.4133 0.8912 39837TIP3 H284617 4.329 7.804 4.001 0.9124 -0.1967 0.2024 39838TIP3 OH284618 5.651 4.788 4.057 -0.6852 0.0293 0.1062 39838TIP3 H184619 5.598 4.715 4.025 -0.9883 -0.0756 0.8370 39838TIP3 H284620 5.714 4.747 4.117 0.1222 0.1729 -0.6262 39839TIP3 OH284621 8.988 1.473 4.785 -0.2317 0.2071 -1.0688 39839TIP3 H184622 8.961 1.381 4.786 1.1373 -0.2218 0.1000 39839TIP3 H284623 8.980 1.502 4.875 0.1989 0.9747 -1.2654 39840TIP3 OH284624 9.462 4.773 11.986 0.3566 0.2295 -0.2078 39840TIP3 H184625 9.457 4.741 11.895 1.0032 1.5324 -0.7289 39840TIP3 H284626 9.416 4.707 12.037 -1.1033 0.0786 -1.6479 39841TIP3 OH284627 8.818 9.701 2.077 -0.5254 -0.1006 0.5405 39841TIP3 H184628 8.827 9.671 1.986 -0.1594 -2.6541 1.3386 39841TIP3 H284629 8.727 9.683 2.099 0.0473 -2.1290 1.4685 39842TIP3 OH284630 12.074 1.921 1.279 0.1843 -0.5739 0.2592 39842TIP3 H184631 12.041 2.005 1.308 2.0808 0.1291 0.5539 39842TIP3 H284632 12.121 1.886 1.354 -1.0282 -2.1837 0.3217 39843TIP3 OH284633 1.865 4.269 8.373 0.8825 -0.0863 0.0074 39843TIP3 H184634 1.833 4.312 8.294 0.3989 0.0047 0.2496 39843TIP3 H284635 1.836 4.325 8.445 0.7931 -0.4829 0.2867 39844TIP3 OH284636 4.239 9.364 11.772 0.0239 -0.1774 0.7499 39844TIP3 H184637 4.304 9.308 11.814 -0.7026 -1.6424 -0.0024 39844TIP3 H284638 4.260 9.359 11.678 -2.5932 -2.7953 0.1431 39845TIP3 OH284639 3.763 5.353 4.548 -0.2720 -0.0550 0.0143 39845TIP3 H184640 3.671 5.330 4.566 -0.0310 0.5599 2.3357 39845TIP3 H284641 3.812 5.310 4.618 1.0554 0.7791 -0.3820 39846TIP3 OH284642 2.885 0.057 3.707 0.0703 0.2170 -0.0112 39846TIP3 H184643 2.862 0.136 3.657 -1.1189 0.2235 0.5077 39846TIP3 H284644 2.904 0.090 3.795 1.3739 0.1168 -0.2459 39847TIP3 OH284645 9.478 3.339 10.797 -0.0855 0.0687 0.3510 39847TIP3 H184646 9.457 3.388 10.718 -1.2301 -0.5114 0.2834 39847TIP3 H284647 9.548 3.391 10.839 -0.6364 1.2720 -0.1653 39848TIP3 OH284648 4.994 7.611 3.965 0.1764 -0.0259 0.1164 39848TIP3 H184649 4.933 7.559 3.912 -1.1939 0.9949 0.6251 39848TIP3 H284650 4.957 7.700 3.963 1.4748 0.5462 0.7295 39849TIP3 OH284651 8.483 1.698 0.728 -0.5657 -0.5957 0.0680 39849TIP3 H184652 8.469 1.724 0.819 0.8151 0.0503 0.1186 39849TIP3 H284653 8.426 1.622 0.716 -0.9883 -0.5131 1.3777 39850TIP3 OH284654 11.561 3.022 2.476 -0.2189 -0.0617 -0.2198 39850TIP3 H184655 11.486 2.966 2.457 1.6122 -2.1775 -1.5801 39850TIP3 H284656 11.587 3.058 2.391 0.1060 0.9793 0.2919 39851TIP3 OH284657 8.597 12.021 0.350 -0.0426 -0.7284 0.3627 39851TIP3 H184658 8.686 11.993 0.329 -0.6539 -2.2137 -0.3880 39851TIP3 H284659 8.540 11.959 0.303 -1.5162 1.7503 -1.4168 39852TIP3 OH284660 1.053 5.213 9.586 0.0981 0.2284 -0.2975 39852TIP3 H184661 0.999 5.140 9.618 0.5112 -1.0385 -2.3515 39852TIP3 H284662 1.114 5.230 9.658 -0.6148 -0.8176 0.5929 39853TIP3 OH284663 6.751 2.672 1.310 0.2011 0.0706 -0.7795 39853TIP3 H184664 6.707 2.743 1.356 -2.3282 0.1432 -3.1012 39853TIP3 H284665 6.827 2.714 1.268 0.5755 0.6756 0.4576 39854TIP3 OH284666 11.324 6.386 1.100 -0.3363 0.0546 0.3502 39854TIP3 H184667 11.251 6.347 1.051 -0.0022 -0.2842 0.1069 39854TIP3 H284668 11.334 6.329 1.177 0.2747 -0.4726 -0.1020 39855TIP3 OH284669 0.129 10.707 0.030 -0.4418 0.0382 -0.0531 39855TIP3 H184670 0.144 10.789 0.077 0.2831 -0.9863 1.5909 39855TIP3 H284671 0.037 10.710 0.005 -0.8230 0.6863 1.3284 39856TIP3 OH284672 5.756 12.212 3.310 -0.6020 -0.6521 -0.1283 39856TIP3 H184673 5.772 12.179 3.221 -1.6901 -0.0499 -0.5726 39856TIP3 H284674 5.760 12.134 3.366 -1.1337 -1.2326 -0.8763 39857TIP3 OH284675 5.385 4.859 13.630 -0.1492 -0.1336 -0.0403 39857TIP3 H184676 5.414 4.884 13.717 1.5056 1.3339 -0.9518 39857TIP3 H284677 5.454 4.801 13.597 0.0087 0.5235 -0.9114 39858TIP3 OH284678 11.928 1.008 2.331 -0.1144 0.5112 -0.2348 39858TIP3 H184679 11.914 0.922 2.293 1.0690 -0.1013 0.6534 39858TIP3 H284680 12.012 1.001 2.376 0.6958 2.5351 -1.3004 39859TIP3 OH284681 11.233 7.123 11.983 0.5550 0.2673 -0.0965 39859TIP3 H184682 11.307 7.146 11.927 0.4844 1.0208 0.1038 39859TIP3 H284683 11.216 7.031 11.964 2.1232 -0.1876 0.5417 39860TIP3 OH284684 10.384 4.126 0.312 0.8066 0.0275 0.2650 39860TIP3 H184685 10.311 4.186 0.298 -0.2476 -1.8547 -3.7492 39860TIP3 H284686 10.461 4.174 0.279 1.0741 1.1655 2.3970 39861TIP3 OH284687 3.386 2.242 9.813 0.4554 0.0245 -0.1758 39861TIP3 H184688 3.323 2.191 9.864 -0.8954 0.4990 -1.3107 39861TIP3 H284689 3.404 2.187 9.737 0.7937 0.2555 -0.2647 39862TIP3 OH284690 1.991 9.352 12.365 -0.7342 -0.3341 0.3824 39862TIP3 H184691 1.975 9.446 12.376 -0.4391 -0.4654 2.4230 39862TIP3 H284692 2.085 9.346 12.347 -1.2181 -0.1125 -2.5714 39863TIP3 OH284693 0.288 7.077 5.060 -0.1050 -0.6004 -0.1315 39863TIP3 H184694 0.229 7.009 5.027 0.3636 -0.9393 -0.2767 39863TIP3 H284695 0.357 7.029 5.105 0.0350 -0.2010 0.0819 39864TIP3 OH284696 2.189 2.544 2.748 -0.1331 0.1036 0.0047 39864TIP3 H184697 2.230 2.459 2.765 0.6631 0.3309 -0.7573 39864TIP3 H284698 2.177 2.583 2.835 1.0305 -0.0742 0.2526 39865TIP3 OH284699 11.832 11.806 4.916 -0.6534 0.1583 0.2198 39865TIP3 H184700 11.807 11.898 4.920 -0.1011 0.3119 0.2010 39865TIP3 H284701 11.879 11.790 4.998 -1.0392 -0.1934 0.3755 39866TIP3 OH284702 4.047 4.558 11.003 0.2377 -0.8005 -0.3160 39866TIP3 H184703 4.031 4.468 10.974 0.2335 -0.8836 -0.0649 39866TIP3 H284704 4.141 4.569 10.995 0.2691 -0.9124 -0.1145 39867TIP3 OH284705 9.828 3.270 13.336 -0.1733 0.3629 0.4438 39867TIP3 H184706 9.758 3.250 13.398 0.3885 0.0309 0.9908 39867TIP3 H284707 9.858 3.357 13.362 1.9107 -0.8370 2.4984 39868TIP3 OH284708 4.063 12.020 0.705 -0.0460 0.5021 0.4896 39868TIP3 H184709 4.040 12.098 0.756 0.3967 0.1094 1.3244 39868TIP3 H284710 4.065 11.949 0.770 0.5458 -0.0153 -0.0766 39869TIP3 OH284711 1.348 3.703 10.707 0.0924 0.1447 0.3948 39869TIP3 H184712 1.304 3.772 10.758 1.3177 1.1116 0.1956 39869TIP3 H284713 1.440 3.727 10.709 0.0344 2.1731 -5.0103 39870TIP3 OH284714 3.091 3.130 2.854 -0.0309 -0.0855 0.3304 39870TIP3 H184715 3.132 3.103 2.772 -0.7904 1.3639 -0.5684 39870TIP3 H284716 3.023 3.064 2.869 -0.2021 -0.0989 -0.4560 39871TIP3 OH284717 4.176 2.443 2.217 0.1279 -0.6825 -0.1798 39871TIP3 H184718 4.226 2.508 2.266 -1.0191 -0.4758 0.7622 39871TIP3 H284719 4.145 2.489 2.139 0.0165 -0.3345 0.0687 39872TIP3 OH284720 7.438 11.045 10.486 -0.1450 0.3009 0.4010 39872TIP3 H184721 7.397 11.014 10.567 0.4333 1.3459 1.1216 39872TIP3 H284722 7.531 11.026 10.497 0.0058 0.9070 0.2110 39873TIP3 OH284723 8.700 7.310 12.426 -0.1845 -0.4526 -0.3165 39873TIP3 H184724 8.668 7.223 12.400 1.2388 -1.2643 0.5092 39873TIP3 H284725 8.779 7.322 12.373 -1.3692 1.2288 -1.8464 39874TIP3 OH284726 4.925 2.562 12.069 -0.1998 -0.0050 0.1698 39874TIP3 H184727 5.018 2.562 12.048 -0.1566 0.6163 0.3544 39874TIP3 H284728 4.910 2.476 12.108 0.6477 0.4592 1.6041 39875TIP3 OH284729 6.249 0.038 2.099 -0.1075 -0.0955 0.3483 39875TIP3 H184730 6.305 0.116 2.101 0.7480 -0.7023 0.5713 39875TIP3 H284731 6.168 0.066 2.142 -0.3329 1.0532 -0.7651 39876TIP3 OH284732 4.286 5.396 9.228 -0.0382 0.1852 0.1396 39876TIP3 H184733 4.269 5.477 9.277 1.2305 -0.8661 2.4815 39876TIP3 H284734 4.240 5.328 9.276 2.4621 -1.1306 0.8607 39877TIP3 OH284735 5.599 2.131 0.895 0.2252 -0.1413 -0.2173 39877TIP3 H184736 5.577 2.055 0.841 -1.9782 -0.0674 0.4460 39877TIP3 H284737 5.528 2.194 0.878 -0.0410 0.2503 1.9808 39878TIP3 OH284738 0.232 0.121 12.377 0.1769 -0.0406 -0.2177 39878TIP3 H184739 0.137 0.136 12.371 0.1999 0.4850 0.5811 39878TIP3 H284740 0.269 0.209 12.386 1.0648 0.0993 -3.8832 39879TIP3 OH284741 1.846 7.166 0.736 -0.0972 0.7625 -0.3788 39879TIP3 H184742 1.907 7.197 0.669 -0.1904 -0.9278 -1.3211 39879TIP3 H284743 1.785 7.239 0.749 0.9096 1.7299 -0.9081 39880TIP3 OH284744 2.697 8.199 9.983 0.1622 0.0182 0.0381 39880TIP3 H184745 2.719 8.177 10.074 1.1135 -0.6653 -0.3371 39880TIP3 H284746 2.639 8.275 9.990 -2.0925 -1.6848 1.3504 39881TIP3 OH284747 5.163 7.826 11.139 0.3493 -0.6818 -0.5849 39881TIP3 H184748 5.150 7.919 11.123 0.8041 -0.5991 -0.4759 39881TIP3 H284749 5.113 7.783 11.070 -0.4835 -0.3745 -0.2004 39882TIP3 OH284750 6.473 4.543 3.581 -0.3672 -0.2562 -0.4068 39882TIP3 H184751 6.490 4.624 3.630 -0.2864 -0.3655 -0.2554 39882TIP3 H284752 6.441 4.573 3.496 0.5440 -0.0499 -0.6879 39883TIP3 OH284753 10.388 11.911 13.826 -0.4068 -0.3514 -0.4632 39883TIP3 H184754 10.331 11.952 13.761 1.0096 1.2405 -0.7774 39883TIP3 H284755 10.407 11.824 13.790 0.2219 0.4303 -2.1396 39884TIP3 OH284756 8.751 1.294 11.143 -0.5145 -0.9395 0.3120 39884TIP3 H184757 8.674 1.295 11.199 0.0871 1.1525 1.2117 39884TIP3 H284758 8.767 1.386 11.122 -1.0032 -1.5792 -3.8231 39885TIP3 OH284759 2.652 3.938 13.083 0.3332 0.1475 0.1089 39885TIP3 H184760 2.693 4.000 13.023 -0.1426 0.4473 0.0858 39885TIP3 H284761 2.603 3.993 13.144 -0.2752 -0.2050 -0.0496 39886TIP3 OH284762 3.325 7.548 5.348 -0.3598 0.4634 0.3209 39886TIP3 H184763 3.233 7.534 5.369 -0.4856 -1.3375 -1.2202 39886TIP3 H284764 3.339 7.502 5.266 2.1964 -0.3194 1.0831 39887TIP3 OH284765 11.709 4.027 0.727 0.0317 -0.2585 0.3152 39887TIP3 H184766 11.650 3.952 0.720 -0.7306 0.4150 -0.8684 39887TIP3 H284767 11.792 3.990 0.756 0.3374 -1.9483 -2.3548 39888TIP3 OH284768 9.364 10.370 1.264 0.1703 -0.4393 -0.2720 39888TIP3 H184769 9.321 10.315 1.329 -0.9425 -0.3468 -0.9131 39888TIP3 H284770 9.438 10.409 1.311 0.7484 -2.1440 0.2972 39889TIP3 OH284771 4.891 11.269 1.039 -0.1483 0.6667 -0.2399 39889TIP3 H184772 4.891 11.215 1.118 -0.9336 0.4431 -0.3874 39889TIP3 H284773 4.823 11.335 1.055 0.2354 1.1112 -0.4045 39890TIP3 OH284774 3.059 4.951 2.428 0.6560 -0.2873 0.0884 39890TIP3 H184775 3.064 4.865 2.471 -0.2574 -0.4683 -0.1391 39890TIP3 H284776 3.112 4.941 2.349 -1.6483 -1.5801 -1.4072 39891TIP3 OH284777 11.381 11.997 4.522 0.3332 -0.6330 -0.9422 39891TIP3 H184778 11.371 11.912 4.480 -1.5850 -0.2248 -1.4036 39891TIP3 H284779 11.376 11.978 4.616 -2.3951 -0.8770 -1.0502 39892TIP3 OH284780 2.227 3.423 10.958 0.4415 -0.0110 -0.0215 39892TIP3 H184781 2.314 3.464 10.957 0.8562 -0.8670 -0.3573 39892TIP3 H284782 2.167 3.495 10.977 1.2582 0.5230 0.6456 39893TIP3 OH284783 5.899 1.198 3.041 -0.3461 0.1474 0.0511 39893TIP3 H184784 5.893 1.188 3.135 -0.0087 0.4664 0.1095 39893TIP3 H284785 5.991 1.219 3.024 -0.4396 0.2794 -0.3251 39894TIP3 OH284786 8.414 11.894 14.022 0.2327 0.3812 -0.4332 39894TIP3 H184787 8.419 11.978 14.068 2.6949 -0.4393 0.9909 39894TIP3 H284788 8.327 11.860 14.044 0.5634 0.9329 2.0639 39895TIP3 OH284789 4.604 10.239 2.275 0.0164 -0.0574 -0.1192 39895TIP3 H184790 4.536 10.257 2.211 0.8415 -1.0414 -1.3149 39895TIP3 H284791 4.686 10.250 2.226 0.6535 -1.2644 0.6450 39896TIP3 OH284792 8.470 7.065 1.646 -0.4430 -0.3663 -0.5994 39896TIP3 H184793 8.533 7.126 1.683 -2.4625 2.3015 -1.2716 39896TIP3 H284794 8.456 7.000 1.715 0.6609 0.7851 0.7771 39897TIP3 OH284795 4.303 10.799 10.485 0.7858 1.0028 -0.0700 39897TIP3 H184796 4.279 10.711 10.515 2.0216 0.5647 -0.2984 39897TIP3 H284797 4.227 10.830 10.436 0.6841 -0.3161 -0.7789 39898TIP3 OH284798 4.460 3.442 12.275 0.4297 0.5549 0.2097 39898TIP3 H184799 4.547 3.407 12.296 0.5316 1.0366 0.5937 39898TIP3 H284800 4.447 3.514 12.337 -0.0311 0.8154 -0.1847 39899TIP3 OH284801 0.755 7.511 1.653 0.6298 -0.0329 0.0377 39899TIP3 H184802 0.721 7.442 1.710 2.1026 -1.2706 -0.4911 39899TIP3 H284803 0.727 7.592 1.694 0.1150 -0.9175 1.5313 39900TIP3 OH284804 11.759 6.935 1.843 0.1884 -0.2176 0.6057 39900TIP3 H184805 11.736 6.912 1.753 0.1395 -0.0075 0.5647 39900TIP3 H284806 11.784 7.027 1.839 1.5507 -0.5591 0.5532 39901TIP3 OH284807 11.076 7.629 10.200 0.2019 -0.1442 -0.2839 39901TIP3 H184808 11.135 7.704 10.190 3.4506 -2.4705 -0.0552 39901TIP3 H284809 11.038 7.640 10.287 -0.0069 1.5840 -0.5585 39902TIP3 OH284810 4.202 9.010 10.930 0.0152 0.6625 0.2353 39902TIP3 H184811 4.111 9.033 10.910 -0.3739 -1.4850 -0.6695 39902TIP3 H284812 4.230 8.955 10.857 1.3074 -0.5623 1.5832 39903TIP3 OH284813 8.557 4.869 2.328 -0.1344 -0.1872 -0.3594 39903TIP3 H184814 8.623 4.914 2.274 1.2739 1.9493 2.8486 39903TIP3 H284815 8.498 4.939 2.357 -1.0067 -1.2933 0.6191 39904TIP3 OH284816 2.058 5.338 0.126 -0.3526 0.1162 0.3576 39904TIP3 H184817 2.063 5.351 0.221 0.2848 -2.2958 0.7011 39904TIP3 H284818 2.077 5.246 0.113 -0.9067 0.2866 -2.1125 39905TIP3 OH284819 5.184 9.783 9.323 -0.1078 -0.1313 -0.7632 39905TIP3 H184820 5.094 9.808 9.304 -1.1029 -2.5505 0.4069 39905TIP3 H284821 5.200 9.815 9.412 -0.5923 -1.5299 -0.1488 39906TIP3 OH284822 2.636 7.201 13.274 0.5927 -0.5043 -0.1520 39906TIP3 H184823 2.612 7.113 13.304 0.9577 -0.6417 -0.2652 39906TIP3 H284824 2.663 7.189 13.184 -2.2871 0.1673 -1.2338 39907TIP3 OH284825 0.181 6.199 4.887 0.5334 0.3377 -0.0700 39907TIP3 H184826 0.238 6.243 4.824 1.5113 0.7230 1.0445 39907TIP3 H284827 0.105 6.256 4.894 -0.7085 -0.8435 -2.5837 39908TIP3 OH284828 11.956 0.001 10.504 0.6259 -0.2430 -0.7644 39908TIP3 H184829 11.897 0.020 10.578 2.6379 -0.3585 0.9759 39908TIP3 H284830 11.911 12.194 10.455 -1.6857 1.1992 -0.8320 39909TIP3 OH284831 10.486 7.028 11.948 0.2974 0.0637 0.4416 39909TIP3 H184832 10.537 6.991 11.875 -1.2120 1.0560 -1.1888 39909TIP3 H284833 10.540 7.100 11.980 0.8527 -0.1965 0.1210 39910TIP3 OH284834 9.557 8.561 2.023 0.6319 -0.1602 0.4068 39910TIP3 H184835 9.626 8.584 1.961 0.9712 1.2253 1.2420 39910TIP3 H284836 9.484 8.533 1.969 0.5700 1.9639 -0.6995 39911TIP3 OH284837 9.390 8.830 9.901 0.0437 -0.4046 0.0135 39911TIP3 H184838 9.365 8.883 9.825 3.4037 -0.3207 -1.2080 39911TIP3 H284839 9.416 8.746 9.864 0.2973 -0.8783 1.2426 39912TIP3 OH284840 0.345 11.685 0.771 -0.4457 -0.0726 -0.2477 39912TIP3 H184841 0.266 11.729 0.740 1.6453 2.8903 -1.9227 39912TIP3 H284842 0.353 11.711 0.862 -0.8745 0.4171 -0.3458 39913TIP3 OH284843 5.395 0.612 1.572 0.0995 0.3612 -0.2747 39913TIP3 H184844 5.429 0.561 1.498 0.8117 -1.1194 1.0065 39913TIP3 H284845 5.306 0.580 1.583 0.7755 -1.2755 0.9899 39914TIP3 OH284846 5.750 10.558 4.039 0.1488 0.5403 -0.0677 39914TIP3 H184847 5.723 10.477 3.996 0.0104 0.8392 -0.5466 39914TIP3 H284848 5.671 10.590 4.082 0.1063 0.6451 -0.2282 39915TIP3 OH284849 1.129 8.032 2.930 -0.4165 -0.3563 0.3604 39915TIP3 H184850 1.130 8.004 3.022 0.2820 -0.0356 0.4606 39915TIP3 H284851 1.197 7.980 2.889 -0.4601 -0.2183 0.1141 39916TIP3 OH284852 2.540 9.177 3.828 -0.2365 0.4034 -0.6441 39916TIP3 H184853 2.576 9.188 3.916 0.5693 1.9676 -1.1407 39916TIP3 H284854 2.545 9.083 3.812 -1.7556 -0.1293 1.5112 39917TIP3 OH284855 5.008 9.909 13.511 0.2820 -0.3221 0.4107 39917TIP3 H184856 5.059 9.893 13.432 -2.4871 1.2016 -1.8539 39917TIP3 H284857 5.054 9.979 13.557 1.5750 -0.7818 -0.1536 39918TIP3 OH284858 2.134 9.930 14.002 -0.0446 -0.0953 0.3357 39918TIP3 H184859 2.227 9.910 13.990 -0.5894 -2.5321 -0.2888 39918TIP3 H284860 2.088 9.854 13.967 -2.3259 1.3056 0.0557 39919TIP3 OH284861 4.453 8.814 0.616 0.4141 0.5684 0.2096 39919TIP3 H184862 4.466 8.825 0.710 2.4198 -0.0873 0.0523 39919TIP3 H284863 4.361 8.788 0.608 0.8172 -1.9266 2.2465 39920TIP3 OH284864 3.503 10.211 9.178 0.6549 0.2511 0.3293 39920TIP3 H184865 3.438 10.281 9.187 -0.4237 -0.7089 0.2630 39920TIP3 H284866 3.566 10.245 9.113 0.2168 1.1870 0.3677 39921TIP3 OH284867 7.417 2.896 11.623 -0.2366 -0.5750 -0.0568 39921TIP3 H184868 7.447 2.866 11.537 -2.4207 -0.2611 -0.9735 39921TIP3 H284869 7.462 2.979 11.636 1.0472 -1.1923 -0.3025 39922TIP3 OH284870 1.824 2.342 3.530 0.8315 -0.2770 -0.2058 39922TIP3 H184871 1.851 2.397 3.456 1.9473 0.7576 0.9137 39922TIP3 H284872 1.767 2.276 3.491 1.0636 0.4689 -1.9235 39923TIP3 OH284873 9.154 2.768 11.626 0.4065 0.4464 0.1389 39923TIP3 H184874 9.208 2.693 11.651 -0.1089 -1.3148 -3.4720 39923TIP3 H284875 9.070 2.752 11.669 1.3709 1.0709 2.4556 39924TIP3 OH284876 5.508 5.015 4.710 -0.6174 -0.4425 -0.3956 39924TIP3 H184877 5.475 5.043 4.625 0.0729 1.0189 -0.2236 39924TIP3 H284878 5.581 5.074 4.727 0.6772 -2.1431 0.2228 39925TIP3 OH284879 2.313 4.642 13.007 0.0997 -0.7263 -0.3819 39925TIP3 H184880 2.256 4.579 12.963 -0.6186 -0.8315 0.6569 39925TIP3 H284881 2.259 4.677 13.078 1.4494 -1.0932 0.8692 39926TIP3 OH284882 5.687 0.286 10.023 0.0188 -0.2315 -0.2001 39926TIP3 H184883 5.726 0.364 10.062 -1.3407 0.5804 -0.4038 39926TIP3 H284884 5.659 0.232 10.097 -0.7318 0.3555 -0.0545 39927TIP3 OH284885 7.991 4.679 1.436 0.1996 -0.7919 0.3873 39927TIP3 H184886 8.006 4.773 1.441 0.3411 -0.7863 -0.1279 39927TIP3 H284887 7.898 4.669 1.457 0.0469 -0.4808 -0.1199 39928TIP3 OH284888 5.445 5.442 2.487 0.0828 -0.0912 -0.4512 39928TIP3 H184889 5.415 5.441 2.396 0.0900 0.4028 -0.4588 39928TIP3 H284890 5.389 5.505 2.531 -0.3122 -0.7628 0.0294 39929TIP3 OH284891 11.855 10.478 1.246 0.2467 -0.2147 0.0911 39929TIP3 H184892 11.796 10.547 1.275 -0.4445 -0.8074 0.1056 39929TIP3 H284893 11.925 10.525 1.200 -1.4680 0.3837 -2.0961 39930TIP3 OH284894 2.143 4.466 4.320 0.2531 0.3120 0.5127 39930TIP3 H184895 2.194 4.409 4.376 -0.1417 0.4256 0.9897 39930TIP3 H284896 2.191 4.467 4.237 -0.0110 -1.1219 0.3220 39931TIP3 OH284897 6.549 1.905 1.218 -0.1851 -0.4316 -0.5534 39931TIP3 H184898 6.549 1.997 1.191 -2.4012 -0.1229 0.2983 39931TIP3 H284899 6.457 1.884 1.233 0.3808 -2.4511 0.4558 39932TIP3 OH284900 0.185 11.226 11.369 0.3771 0.0017 -0.2819 39932TIP3 H184901 0.215 11.191 11.452 -1.4037 0.7972 0.7387 39932TIP3 H284902 0.140 11.154 11.326 0.7156 -0.2204 -0.2660 39933TIP3 OH284903 4.508 5.195 12.676 0.4552 -0.5609 -0.0408 39933TIP3 H184904 4.522 5.173 12.768 -0.6602 -0.5165 0.1509 39933TIP3 H284905 4.418 5.167 12.657 -0.5876 2.4411 -0.1583 39934TIP3 OH284906 5.458 4.619 12.267 -0.7619 0.0645 -0.6221 39934TIP3 H184907 5.407 4.649 12.191 0.2968 -1.1322 -1.8616 39934TIP3 H284908 5.539 4.669 12.262 -0.5801 -0.2098 -0.4259 39935TIP3 OH284909 6.108 10.850 2.509 0.2711 -0.1162 -0.3380 39935TIP3 H184910 6.077 10.819 2.424 1.8252 1.3542 -1.5097 39935TIP3 H284911 6.201 10.826 2.510 -0.0791 -1.6630 1.7411 39936TIP3 OH284912 4.728 7.288 3.627 0.5064 0.2892 -0.3823 39936TIP3 H184913 4.773 7.355 3.576 -1.4498 1.9077 -0.1117 39936TIP3 H284914 4.685 7.233 3.562 -1.3660 1.8969 -0.5777 39937TIP3 OH284915 7.248 9.034 12.496 -0.3799 0.1798 -0.0747 39937TIP3 H184916 7.216 8.958 12.544 -0.0612 -1.0290 -1.6744 39937TIP3 H284917 7.306 9.078 12.557 -2.1603 0.3229 1.5957 39938TIP3 OH284918 4.582 9.751 1.526 -0.1570 -0.1012 0.3587 39938TIP3 H184919 4.591 9.658 1.546 -0.9625 -0.6123 -1.4444 39938TIP3 H284920 4.667 9.789 1.548 0.3230 -1.3356 0.7089 39939TIP3 OH284921 10.698 2.356 13.237 -0.0390 -0.0601 -0.2402 39939TIP3 H184922 10.624 2.299 13.215 0.9260 -1.4786 0.0344 39939TIP3 H284923 10.681 2.383 13.327 0.9098 -2.3462 0.7030 39940TIP3 OH284924 1.755 4.200 9.805 -0.2576 -0.5793 -0.7743 39940TIP3 H184925 1.716 4.143 9.872 0.7921 1.4082 1.6867 39940TIP3 H284926 1.833 4.153 9.776 0.3806 -0.6640 0.9296 39941TIP3 OH284927 7.464 3.723 13.801 -0.1108 -0.2067 0.1132 39941TIP3 H184928 7.426 3.728 13.888 -0.2549 0.8430 -0.0005 39941TIP3 H284929 7.541 3.666 13.812 0.5927 0.8995 1.1981 39942TIP3 OH284930 11.510 2.049 11.140 0.2476 0.1977 -0.4141 39942TIP3 H184931 11.431 2.049 11.087 -0.6758 -1.0285 0.8849 39942TIP3 H284932 11.488 2.105 11.215 -0.3692 -2.0830 1.2156 39943TIP3 OH284933 8.823 11.074 14.043 -0.1813 0.4610 0.6301 39943TIP3 H184934 8.821 11.149 13.983 1.2210 0.6483 0.7759 39943TIP3 H284935 8.772 11.102 14.119 0.1345 1.1866 0.5815 39944TIP3 OH284936 11.486 5.807 0.907 0.0231 -0.0720 0.2677 39944TIP3 H184937 11.488 5.869 0.834 -2.2928 2.1444 1.8907 39944TIP3 H284938 11.526 5.855 0.980 0.0023 -1.2714 1.0945 39945TIP3 OH284939 1.208 3.740 13.195 0.1477 -0.0679 -0.3815 39945TIP3 H184940 1.130 3.762 13.246 -0.4857 -1.0648 -0.8906 39945TIP3 H284941 1.191 3.776 13.108 0.9957 1.1617 -0.0758 39946TIP3 OH284942 7.116 7.368 13.840 -0.2924 -0.7864 -0.6082 39946TIP3 H184943 7.101 7.357 13.746 -0.2503 -1.7707 -0.5095 39946TIP3 H284944 7.028 7.373 13.877 -0.3113 0.0840 -0.7369 39947TIP3 OH284945 9.981 6.685 2.633 -0.2978 -0.0478 -0.2415 39947TIP3 H184946 9.887 6.665 2.641 -0.2685 -0.2882 -0.4455 39947TIP3 H284947 10.001 6.739 2.709 -0.3255 -1.0496 0.5003 39948TIP3 OH284948 4.746 9.586 0.876 0.0076 -0.3590 0.1485 39948TIP3 H184949 4.682 9.602 0.945 -0.3660 -0.0052 -0.2817 39948TIP3 H284950 4.724 9.648 0.807 -0.2190 -1.3348 -0.6923 39949TIP3 OH284951 3.671 0.770 13.788 -0.4658 0.1998 0.5590 39949TIP3 H184952 3.722 0.849 13.802 -0.1378 -0.0474 0.7675 39949TIP3 H284953 3.605 0.795 13.723 -0.2793 0.6041 0.5255 39950TIP3 OH284954 9.043 9.916 3.727 -0.0823 -0.1771 0.4144 39950TIP3 H184955 9.112 9.936 3.790 -1.5177 1.0958 1.6344 39950TIP3 H284956 9.011 10.001 3.698 -2.2324 -0.7080 1.1043 39951TIP3 OH284957 1.127 8.943 10.987 0.0446 0.1464 0.3176 39951TIP3 H184958 1.143 9.007 10.917 -1.0245 0.4749 0.3481 39951TIP3 H284959 1.032 8.947 11.001 -0.2549 -2.3242 -0.5208 39952TIP3 OH284960 9.650 3.676 3.840 0.2423 0.2456 0.6580 39952TIP3 H184961 9.631 3.604 3.901 -1.5735 0.3048 0.2259 39952TIP3 H284962 9.572 3.731 3.843 1.4385 2.0310 0.6901 39953TIP3 OH284963 9.554 1.128 13.483 -0.2507 0.0164 -0.1417 39953TIP3 H184964 9.472 1.158 13.522 -1.0270 -0.2825 -1.4597 39953TIP3 H284965 9.617 1.128 13.555 -1.7174 -1.0007 1.1900 39954TIP3 OH284966 8.292 3.714 13.260 -0.0583 0.2330 -0.0872 39954TIP3 H184967 8.254 3.735 13.175 -0.9548 1.4541 0.5800 39954TIP3 H284968 8.384 3.741 13.252 -0.0273 -0.0521 -0.7932 39955TIP3 OH284969 6.764 2.555 11.890 0.0105 0.4897 0.1322 39955TIP3 H184970 6.685 2.607 11.880 0.2699 0.6805 -1.0393 39955TIP3 H284971 6.832 2.620 11.909 -0.1256 0.3098 1.3298 39956TIP3 OH284972 7.212 11.598 5.248 -0.5099 -0.3736 0.3097 39956TIP3 H184973 7.150 11.619 5.318 0.6438 0.8929 1.0071 39956TIP3 H284974 7.275 11.538 5.289 -0.8604 -1.0970 -0.1909 39957TIP3 OH284975 4.570 10.506 4.116 -0.0072 0.6034 -0.0848 39957TIP3 H184976 4.482 10.516 4.081 -0.4344 -1.5848 0.2112 39957TIP3 H284977 4.561 10.523 4.210 -0.6814 -1.9269 0.3832 39958TIP3 OH284978 1.394 4.096 3.225 0.4141 0.6649 0.1041 39958TIP3 H184979 1.445 4.175 3.207 -0.3740 1.3766 0.8934 39958TIP3 H284980 1.308 4.128 3.251 0.0339 -0.4662 0.3139 39959TIP3 OH284981 1.696 1.084 12.958 -0.4138 -0.3108 0.7360 39959TIP3 H184982 1.769 1.089 13.020 1.2377 -1.4421 -0.9935 39959TIP3 H284983 1.672 1.175 12.942 0.4034 0.0717 1.6155 39960TIP3 OH284984 5.300 9.879 2.224 0.5897 0.4580 -0.1978 39960TIP3 H184985 5.357 9.950 2.253 1.2531 -0.8671 2.0627 39960TIP3 H284986 5.280 9.830 2.304 0.2229 -1.9309 -1.6356 39961TIP3 OH284987 0.072 11.474 13.398 0.1723 0.2242 -0.7114 39961TIP3 H184988 0.004 11.531 13.363 1.1729 1.6489 -0.4471 39961TIP3 H284989 0.034 11.436 13.477 -0.0418 1.7171 -0.0503 39962TIP3 OH284990 2.988 8.866 5.456 0.2344 0.2847 -0.1103 39962TIP3 H184991 3.025 8.953 5.440 0.1113 0.3923 0.1912 39962TIP3 H284992 3.027 8.837 5.538 1.3042 -0.5158 -0.8721 39963TIP3 OH284993 4.413 4.316 12.315 -0.4356 -0.0198 -0.2277 39963TIP3 H184994 4.387 4.361 12.234 0.4372 0.1877 -0.3978 39963TIP3 H284995 4.416 4.223 12.290 -2.1746 -0.2048 0.1075 39964TIP3 OH284996 4.414 1.679 5.903 -0.0117 0.1962 -0.6719 39964TIP3 H184997 4.437 1.771 5.914 0.6724 -0.2632 3.1670 39964TIP3 H284998 4.318 1.678 5.909 -0.0047 0.6671 -0.4288 39965TIP3 OH284999 2.129 10.012 0.040 0.2821 -0.4112 -0.3767 39965TIP3 H185000 2.061 9.996 0.106 2.5804 -1.7540 1.8420 39965TIP3 H285001 2.104 9.958 14.199 -1.4731 -0.2417 0.0396 39966TIP3 OH285002 10.583 6.318 0.988 0.4152 -0.5916 -0.4174 39966TIP3 H185003 10.580 6.399 0.938 1.9099 0.2318 0.7383 39966TIP3 H285004 10.515 6.329 1.055 0.1954 -0.5783 -0.6394 39967TIP3 OH285005 2.421 2.925 12.776 -0.7290 -1.1350 0.5871 39967TIP3 H185006 2.331 2.910 12.745 -0.2022 -1.5826 -0.8122 39967TIP3 H285007 2.411 2.953 12.867 -2.3706 -0.0485 0.1231 39968TIP3 OH285008 6.138 1.368 3.156 0.2445 -0.3851 0.0479 39968TIP3 H185009 6.112 1.450 3.113 -1.1149 -0.6817 0.2667 39968TIP3 H285010 6.163 1.310 3.084 1.7719 0.3878 -0.0751 39969TIP3 OH285011 1.811 10.622 9.368 0.5752 0.4341 -0.1675 39969TIP3 H185012 1.760 10.543 9.349 2.6296 -1.0202 0.0160 39969TIP3 H285013 1.803 10.675 9.288 0.1883 -0.5655 -0.8139 39970TIP3 OH285014 7.332 7.546 10.806 0.1140 -0.5184 -0.5041 39970TIP3 H185015 7.384 7.609 10.854 -0.0984 -1.5579 1.1828 39970TIP3 H285016 7.276 7.599 10.749 0.7319 0.7474 0.0334 39971TIP3 OH285017 11.654 3.818 8.834 -0.7006 -0.2587 0.4369 39971TIP3 H185018 11.687 3.731 8.814 -0.2241 -0.0713 0.3961 39971TIP3 H285019 11.684 3.872 8.761 0.5618 0.3123 1.3520 39972TIP3 OH285020 7.858 10.962 9.429 -0.1422 -0.5861 0.3175 39972TIP3 H185021 7.906 10.930 9.505 -0.5710 -0.8561 0.4757 39972TIP3 H285022 7.926 11.001 9.373 0.2854 -1.1088 0.4592 39973TIP3 OH285023 9.486 4.599 4.966 -0.0893 -0.1695 -0.5270 39973TIP3 H185024 9.446 4.639 4.889 1.4800 1.8621 -0.3614 39973TIP3 H285025 9.500 4.671 5.027 1.3546 -1.2347 0.4691 39974TIP3 OH285026 8.367 11.586 11.291 -1.0676 0.3347 -0.4399 39974TIP3 H185027 8.282 11.629 11.289 -0.8476 0.7728 -0.5942 39974TIP3 H285028 8.396 11.594 11.382 -1.7435 -0.9366 -0.0838 39975TIP3 OH285029 8.944 9.991 9.860 0.5997 -0.1794 -0.6641 39975TIP3 H185030 9.019 10.033 9.902 1.3887 -2.2682 0.2064 39975TIP3 H285031 8.868 10.030 9.902 1.2217 1.1737 -0.7450 39976TIP3 OH285032 3.150 0.626 13.687 -0.2098 -0.3456 -0.8325 39976TIP3 H185033 3.152 0.645 13.593 0.6952 -0.7110 -0.8971 39976TIP3 H285034 3.242 0.615 13.711 -0.2705 1.3701 0.4451 39977TIP3 OH285035 9.977 0.966 13.807 0.4450 0.4404 0.1438 39977TIP3 H185036 9.928 0.990 13.729 0.2288 1.3441 0.5415 39977TIP3 H285037 10.069 0.973 13.781 0.3881 1.8314 0.2687 39978TIP3 OH285038 4.646 3.967 11.011 -0.7037 0.0544 -0.4024 39978TIP3 H185039 4.682 3.977 10.923 0.2432 -0.8926 -0.1431 39978TIP3 H285040 4.686 3.886 11.044 0.6903 1.5261 1.7387 39979TIP3 OH285041 5.446 9.369 10.357 0.7401 0.1037 0.0703 39979TIP3 H185042 5.389 9.306 10.402 1.4192 -0.6323 -0.0824 39979TIP3 H285043 5.495 9.316 10.294 0.1470 1.0405 -1.2266 39980TIP3 OH285044 6.178 7.728 0.834 0.2750 -0.1621 0.2822 39980TIP3 H185045 6.142 7.723 0.922 -0.6121 4.0969 0.3517 39980TIP3 H285046 6.273 7.720 0.846 0.1818 0.5274 1.6898 39981TIP3 OH285047 6.222 1.443 0.342 -0.0937 0.1393 -0.3834 39981TIP3 H185048 6.255 1.469 0.256 0.2374 0.8840 -0.0377 39981TIP3 H285049 6.300 1.442 0.397 -0.2301 -0.8010 -0.1972 39982TIP3 OH285050 1.614 4.036 4.590 -0.1003 -0.8658 0.3411 39982TIP3 H185051 1.626 3.996 4.676 0.4203 -1.1586 0.1381 39982TIP3 H285052 1.673 4.111 4.590 -3.3344 1.9187 1.9182 39983TIP3 OH285053 3.322 8.611 4.663 0.4276 0.4449 0.1693 39983TIP3 H185054 3.341 8.586 4.573 3.5739 -0.6575 1.0353 39983TIP3 H285055 3.248 8.555 4.688 1.5628 -1.5704 -0.7707 39984TIP3 OH285056 5.424 1.604 0.306 0.6058 -0.2777 0.0407 39984TIP3 H185057 5.364 1.531 0.290 -1.4215 0.8535 1.9797 39984TIP3 H285058 5.440 1.602 0.400 2.2628 0.5450 -0.1794 39985TIP3 OH285059 5.999 5.743 12.182 0.0999 0.5240 0.2210 39985TIP3 H185060 5.968 5.663 12.222 -1.9011 1.2342 0.1824 39985TIP3 H285061 6.093 5.744 12.200 -0.3888 -0.0387 3.3891 39986TIP3 OH285062 4.002 3.468 10.801 0.2720 -0.1926 0.4257 39986TIP3 H185063 3.983 3.383 10.839 -0.7258 0.3064 1.0703 39986TIP3 H285064 3.917 3.510 10.792 0.4475 -0.2218 -2.2372 39987TIP3 OH285065 9.778 4.475 12.401 0.1991 0.4648 0.0712 39987TIP3 H185066 9.834 4.401 12.379 -2.5125 -2.1684 1.3873 39987TIP3 H285067 9.790 4.486 12.496 0.9711 2.1526 -0.1813 39988TIP3 OH285068 11.652 0.824 2.060 0.0311 0.6717 0.2814 39988TIP3 H185069 11.575 0.780 2.095 1.6408 -2.6642 -0.0103 39988TIP3 H285070 11.656 0.907 2.108 -1.5013 -0.8256 3.2954 39989TIP3 OH285071 6.309 7.910 1.280 -0.8904 -0.6891 0.5260 39989TIP3 H185072 6.295 7.840 1.344 -0.0816 -0.9386 0.4437 39989TIP3 H285073 6.388 7.955 1.311 -0.7301 -0.5550 -0.0683 39990TIP3 OH285074 8.286 10.635 9.756 -0.0015 -0.1079 -0.1097 39990TIP3 H185075 8.306 10.724 9.783 -0.4558 -0.1713 0.4412 39990TIP3 H285076 8.372 10.594 9.745 0.2009 0.1800 0.3745 39991TIP3 OH285077 5.561 5.044 0.345 0.3650 -0.0133 0.1348 39991TIP3 H185078 5.643 5.002 0.372 0.0511 -0.5047 0.3477 39991TIP3 H285079 5.584 5.092 0.265 1.3534 1.5935 1.3277 39992TIP3 OH285080 8.963 6.155 10.588 0.3057 0.5840 -0.5901 39992TIP3 H185081 9.011 6.089 10.637 -1.1134 1.1971 1.8115 39992TIP3 H285082 8.872 6.146 10.618 -0.0941 2.9472 -0.8724 39993TIP3 OH285083 10.971 7.016 3.691 0.4324 -0.2191 0.1311 39993TIP3 H185084 10.957 6.925 3.664 1.5442 -0.7557 1.2605 39993TIP3 H285085 11.062 7.034 3.667 -0.1495 1.0619 -1.2782 39994TIP3 OH285086 6.319 11.382 3.990 -0.0595 0.2574 0.3466 39994TIP3 H185087 6.414 11.369 3.993 -0.2053 -0.7179 1.6386 39994TIP3 H285088 6.304 11.467 4.031 0.3642 1.2630 -1.4946 39995TIP3 OH285089 3.655 7.864 3.685 -0.2218 0.0643 -0.1438 39995TIP3 H185090 3.587 7.873 3.618 -1.6165 -0.0610 1.2075 39995TIP3 H285091 3.617 7.804 3.749 0.3979 1.4569 1.5843 39996TIP3 OH285092 5.431 5.588 3.239 -0.2478 0.0362 0.2478 39996TIP3 H185093 5.458 5.656 3.177 0.1543 0.8200 1.2610 39996TIP3 H285094 5.473 5.508 3.206 -0.0767 0.4229 -0.5067 39997TIP3 OH285095 2.222 2.859 0.908 -0.1061 -0.6574 0.5322 39997TIP3 H185096 2.299 2.862 0.965 0.6444 2.5128 -0.4379 39997TIP3 H285097 2.154 2.904 0.958 -0.3690 -0.5873 0.1076 39998TIP3 OH285098 3.325 2.575 13.314 -0.3854 0.6623 -0.2881 39998TIP3 H185099 3.353 2.574 13.406 0.7833 -2.8942 -0.5358 39998TIP3 H285100 3.384 2.637 13.272 3.0283 -1.8101 0.4363 39999TIP3 OH285101 4.182 6.984 4.545 0.3535 0.0133 0.4943 39999TIP3 H185102 4.119 6.978 4.618 -2.2221 0.8728 -1.5015 39999TIP3 H285103 4.159 6.911 4.488 0.9917 0.5161 -0.4130 40000TIP3 OH285104 6.884 11.014 4.199 -0.3034 -0.3802 0.1969 40000TIP3 H185105 6.871 11.053 4.285 1.3187 0.0336 0.2855 40000TIP3 H285106 6.977 11.027 4.180 -0.7048 -0.0436 -1.8231 40001TIP3 OH285107 5.809 8.765 13.669 -0.5288 -0.3333 0.0877 40001TIP3 H185108 5.758 8.684 13.663 -0.9503 -0.0017 -0.9808 40001TIP3 H285109 5.744 8.834 13.655 -0.1889 0.2047 1.0770 40002TIP3 OH285110 4.075 4.529 11.964 -0.5016 0.1639 -0.3128 40002TIP3 H185111 4.098 4.613 11.925 -1.0426 -0.2724 -1.6334 40002TIP3 H285112 3.981 4.520 11.948 -0.5074 -0.5429 0.0952 40003TIP3 OH285113 1.453 6.666 12.674 -0.2621 0.0712 -0.4254 40003TIP3 H185114 1.533 6.614 12.684 -0.6603 -0.3334 0.9429 40003TIP3 H285115 1.398 6.638 12.747 -1.3418 0.9110 -0.8956 40004TIP3 OH285116 2.189 11.854 2.463 0.0638 -0.4504 0.4148 40004TIP3 H185117 2.129 11.784 2.438 -0.6718 0.2070 0.2970 40004TIP3 H285118 2.212 11.835 2.554 0.6855 -1.4055 0.0685 40005TIP3 OH285119 1.214 1.559 4.389 0.2643 0.0497 -0.3725 40005TIP3 H185120 1.154 1.488 4.415 0.2247 -0.4350 -1.6973 40005TIP3 H285121 1.163 1.611 4.327 0.4943 0.9323 0.1555 40006TIP3 OH285122 7.685 3.855 2.261 0.1173 -0.5803 -0.7667 40006TIP3 H185123 7.590 3.865 2.255 0.0893 -0.8457 -0.7618 40006TIP3 H285124 7.720 3.935 2.222 -0.0991 -0.8750 -1.5687 40007TIP3 OH285125 9.752 11.744 0.619 0.2916 0.2841 -0.5679 40007TIP3 H185126 9.683 11.684 0.590 1.1627 -0.3247 -1.4688 40007TIP3 H285127 9.829 11.716 0.570 1.1594 1.0045 0.3544 40008TIP3 OH285128 10.828 3.817 12.591 -0.0432 0.4072 -0.0330 40008TIP3 H185129 10.832 3.722 12.595 -0.4210 0.4203 2.8160 40008TIP3 H285130 10.848 3.838 12.499 1.9443 -2.2959 -0.3621 40009TIP3 OH285131 11.705 0.675 11.723 0.5850 0.0756 -0.4469 40009TIP3 H185132 11.666 0.645 11.641 1.2580 -0.5917 -0.5349 40009TIP3 H285133 11.760 0.602 11.752 0.5398 0.3939 0.4786 40010TIP3 OH285134 6.919 8.549 4.446 -0.2080 -0.4928 0.0902 40010TIP3 H185135 6.954 8.637 4.455 -0.4855 -0.3374 -0.3252 40010TIP3 H285136 6.991 8.498 4.409 0.0436 -0.5092 0.5892 40011TIP3 OH285137 12.008 4.321 12.169 -0.5255 -0.3410 0.5824 40011TIP3 H185138 12.090 4.368 12.153 -0.6242 0.5579 2.4640 40011TIP3 H285139 11.963 4.324 12.084 -0.2903 2.5324 0.4331 40012TIP3 OH285140 4.491 10.691 10.134 -0.8046 -0.2145 -0.1702 40012TIP3 H185141 4.530 10.604 10.127 -1.8946 -1.0174 2.3489 40012TIP3 H285142 4.436 10.699 10.056 -1.4810 -2.2488 0.0371 40013TIP3 OH285143 9.578 3.235 9.647 -0.7933 0.1879 -0.3928 40013TIP3 H185144 9.483 3.241 9.658 -0.7690 -0.7192 0.4575 40013TIP3 H285145 9.607 3.180 9.720 0.4304 0.7345 -0.4422 40014TIP3 OH285146 4.788 7.820 13.368 -0.0343 0.3960 -1.0078 40014TIP3 H185147 4.814 7.736 13.406 1.2645 0.8620 -0.7999 40014TIP3 H285148 4.817 7.885 13.432 -3.5632 0.9561 0.2408 40015TIP3 OH285149 0.856 11.922 0.934 -0.2446 -0.2877 -0.1964 40015TIP3 H185150 0.919 11.900 1.003 2.3234 -0.6692 -2.5016 40015TIP3 H285151 0.871 11.858 0.865 -0.5029 1.8674 -2.4037 40016TIP3 OH285152 8.737 12.105 11.743 0.3557 0.1736 -0.0592 40016TIP3 H185153 8.716 12.112 11.650 -0.5328 0.0181 0.1203 40016TIP3 H285154 8.652 12.108 11.787 0.7984 0.8100 0.7845 40017TIP3 OH285155 2.604 2.172 2.353 0.6847 0.2338 0.3665 40017TIP3 H185156 2.651 2.096 2.319 -0.6060 0.1310 -1.3443 40017TIP3 H285157 2.611 2.237 2.283 -0.7591 0.5966 0.5291 40018TIP3 OH285158 2.751 4.045 11.048 -1.1103 0.4340 0.5949 40018TIP3 H185159 2.799 3.964 11.028 2.0612 2.0582 1.0100 40018TIP3 H285160 2.717 4.031 11.136 -0.8773 -0.5709 0.5369 40019TIP3 OH285161 4.026 3.768 3.747 -0.3602 -0.2257 0.5746 40019TIP3 H185162 4.062 3.738 3.663 -1.4221 -1.6469 0.5911 40019TIP3 H285163 4.044 3.862 3.748 -1.4511 0.0951 -1.8425 40020TIP3 OH285164 0.979 7.172 11.974 0.3871 -0.3341 0.0630 40020TIP3 H185165 0.969 7.165 11.879 0.7422 2.5004 -0.2542 40020TIP3 H285166 1.072 7.152 11.990 0.4263 -0.3876 -0.2323 40021TIP3 OH285167 9.348 12.192 13.386 0.1602 0.4917 -0.5940 40021TIP3 H185168 9.348 0.024 13.367 2.3522 0.5324 -0.6610 40021TIP3 H285169 9.396 12.185 13.469 -1.7377 -0.4244 0.4849 40022TIP3 OH285170 9.477 1.600 0.595 -0.6242 0.7094 0.1774 40022TIP3 H185171 9.505 1.643 0.514 0.3281 0.9565 0.6271 40022TIP3 H285172 9.382 1.610 0.595 -0.6195 0.9000 -0.8023 40023TIP3 OH285173 9.540 4.338 10.604 -0.3150 -0.3371 -0.6621 40023TIP3 H185174 9.501 4.251 10.603 0.8704 -0.9399 0.8177 40023TIP3 H285175 9.559 4.354 10.697 -3.2528 2.7988 -0.4135 40024TIP3 OH285176 5.639 2.474 13.755 0.5095 0.0436 0.1224 40024TIP3 H185177 5.668 2.388 13.726 -0.5056 -0.1969 -0.2234 40024TIP3 H285178 5.647 2.529 13.678 -1.0727 -0.3165 -0.3279 40025TIP3 OH285179 10.149 3.086 5.238 0.5597 -0.2784 0.3151 40025TIP3 H185180 10.095 3.161 5.261 -0.9405 -1.2991 0.2906 40025TIP3 H285181 10.131 3.071 5.145 2.3397 0.4738 -0.1855 40026TIP3 OH285182 9.704 5.211 13.592 0.6724 -0.2407 -0.5220 40026TIP3 H185183 9.755 5.185 13.515 0.5124 0.1762 -0.7750 40026TIP3 H285184 9.712 5.137 13.652 0.1969 -0.8950 -1.2359 40027TIP3 OH285185 3.573 3.538 14.076 -0.0789 0.3411 0.2065 40027TIP3 H185186 3.482 3.533 14.103 -1.3130 2.0218 -3.0621 40027TIP3 H285187 3.607 3.449 14.086 -1.8293 -0.1839 2.0797 40028TIP3 OH285188 7.047 0.024 13.268 -0.1859 -0.8264 -0.5812 40028TIP3 H185189 7.125 0.063 13.228 -0.2273 -0.7485 -0.5877 40028TIP3 H285190 6.977 0.086 13.248 0.3420 0.8934 2.2789 40029TIP3 OH285191 12.040 9.842 13.403 0.5704 -0.1719 0.4096 40029TIP3 H185192 11.955 9.802 13.385 1.2027 -1.5847 0.4370 40029TIP3 H285193 12.022 9.904 13.473 -0.7745 0.9529 -0.8503 40030TIP3 OH285194 2.782 10.779 4.874 0.4379 0.0026 0.0259 40030TIP3 H185195 2.769 10.685 4.865 0.7597 -0.0159 -0.2391 40030TIP3 H285196 2.693 10.816 4.870 0.3414 -0.2554 -0.2490 40031TIP3 OH285197 8.004 7.730 13.914 0.0375 0.4119 -0.1940 40031TIP3 H185198 7.919 7.759 13.944 -0.9198 -2.2996 0.0339 40031TIP3 H285199 7.997 7.634 13.911 2.7949 0.1376 -1.0000 40032TIP3 OH285200 11.305 7.424 8.459 0.2106 -0.7950 0.2755 40032TIP3 H185201 11.400 7.431 8.465 0.1709 -0.1601 0.2758 40032TIP3 H285202 11.273 7.511 8.484 -0.4213 -1.3542 1.4956 40033TIP3 OH285203 8.728 10.608 0.222 -0.5755 -0.1079 -0.3589 40033TIP3 H185204 8.799 10.671 0.218 -0.3941 -0.1588 1.4065 40033TIP3 H285205 8.718 10.576 0.132 0.4981 1.1279 -0.9291 40034TIP3 OH285206 4.611 0.522 0.785 -0.3424 -0.4060 -0.1081 40034TIP3 H185207 4.599 0.600 0.839 -2.2831 -2.0996 2.1203 40034TIP3 H285208 4.705 0.518 0.769 0.0249 1.3804 1.2875 40035TIP3 OH285209 5.005 0.723 1.875 -0.1289 0.4805 -0.0300 40035TIP3 H185210 5.049 0.643 1.906 0.0505 0.5543 -0.0919 40035TIP3 H285211 4.954 0.694 1.800 -0.9627 0.2006 0.6279 40036TIP3 OH285212 5.211 1.520 1.486 0.3255 0.4797 -0.7299 40036TIP3 H185213 5.274 1.514 1.557 -0.9622 -0.0188 0.4191 40036TIP3 H285214 5.205 1.431 1.452 1.5206 0.8628 -2.0301 40037TIP3 OH285215 9.631 6.469 8.841 0.1656 -0.3862 -0.0772 40037TIP3 H185216 9.675 6.548 8.874 0.7256 -1.4480 1.8376 40037TIP3 H285217 9.691 6.435 8.774 1.1269 -0.4907 0.8101 40038TIP3 OH285218 5.954 2.472 0.150 0.3964 0.5995 0.8421 40038TIP3 H185219 5.909 2.446 0.231 -1.6991 2.2759 0.3253 40038TIP3 H285220 5.883 2.487 0.087 1.8134 1.6184 -0.5964 40039TIP3 OH285221 10.306 4.970 9.920 -0.0596 -0.2730 -0.7796 40039TIP3 H185222 10.236 5.033 9.934 0.4414 0.4637 -1.5434 40039TIP3 H285223 10.374 5.018 9.873 -0.2658 -1.7391 -2.7042 40040TIP3 OH285224 3.658 2.078 12.607 -0.1474 0.2161 0.4799 40040TIP3 H185225 3.589 2.132 12.646 -0.2216 -0.2432 0.9953 40040TIP3 H285226 3.666 2.111 12.517 -0.6076 0.6831 0.6024 40041TIP3 OH285227 10.822 6.941 12.841 -0.1444 -0.0729 -0.4559 40041TIP3 H185228 10.872 6.937 12.922 -1.7302 -0.1636 0.5492 40041TIP3 H285229 10.778 7.026 12.844 0.0306 0.0685 -1.3929 40042TIP3 OH285230 0.454 11.650 10.932 0.0575 0.0919 0.3184 40042TIP3 H185231 0.470 11.729 10.983 -3.5323 0.5568 1.0361 40042TIP3 H285232 0.483 11.672 10.843 2.9468 0.6047 1.2800 40043TIP3 OH285233 0.767 7.228 1.674 0.6892 -0.1490 0.0182 40043TIP3 H185234 0.857 7.259 1.669 0.9992 -0.9669 0.3050 40043TIP3 H285235 0.759 7.191 1.762 -0.7080 2.2322 0.9727 40044TIP3 OH285236 10.131 5.621 10.273 -0.1256 -0.2338 -0.1848 40044TIP3 H185237 10.054 5.671 10.300 1.4957 2.5627 -0.2700 40044TIP3 H285238 10.116 5.533 10.307 -3.8571 -0.1897 -1.2373 40045TIP3 OH285239 2.596 9.434 4.436 -0.2960 0.5213 -0.6912 40045TIP3 H185240 2.541 9.376 4.489 -1.5856 -0.0233 -2.5221 40045TIP3 H285241 2.568 9.522 4.461 0.2622 0.3430 0.6596 40046TIP3 OH285242 10.609 10.700 13.813 0.8137 -0.3130 -0.3330 40046TIP3 H185243 10.615 10.730 13.904 0.0255 -0.2062 -0.3145 40046TIP3 H285244 10.583 10.777 13.763 -0.4072 -0.7466 -0.4028 40047TIP3 OH285245 3.791 2.797 11.797 0.9422 -0.8528 -0.5854 40047TIP3 H185246 3.820 2.807 11.887 -0.8348 -1.4746 0.1124 40047TIP3 H285247 3.698 2.773 11.804 0.8168 -1.1610 -2.5700 40048TIP3 OH285248 5.547 8.118 10.904 -0.0257 -0.1281 -0.4098 40048TIP3 H185249 5.503 8.195 10.938 1.6305 1.2654 -1.2595 40048TIP3 H285250 5.640 8.136 10.916 0.3925 -2.4400 0.2578 40049TIP3 OH285251 6.067 9.075 8.699 0.4655 -0.2562 -0.2465 40049TIP3 H185252 6.080 9.007 8.765 -1.2488 1.7483 2.3745 40049TIP3 H285253 6.139 9.137 8.715 -0.5561 0.7704 0.5732 40050TIP3 OH285254 11.866 8.484 13.526 -0.1242 -0.1973 -0.0811 40050TIP3 H185255 11.823 8.504 13.442 -0.1740 -0.6926 -0.1800 40050TIP3 H285256 11.828 8.547 13.588 0.0743 0.3163 -0.4734 40051TIP3 OH285257 6.123 2.428 10.169 -0.2093 -0.8316 -0.5161 40051TIP3 H185258 6.052 2.492 10.170 -0.9502 -1.6313 -0.8272 40051TIP3 H285259 6.177 2.453 10.093 1.7268 1.7227 1.5090 40052TIP3 OH285260 4.917 5.795 12.342 0.2192 -0.1608 0.4855 40052TIP3 H185261 4.962 5.729 12.289 0.7549 -0.1606 0.9309 40052TIP3 H285262 4.827 5.794 12.310 0.0855 -1.4984 0.8489 40053TIP3 OH285263 9.576 0.398 13.245 -0.0380 0.1940 -0.4933 40053TIP3 H185264 9.600 0.490 13.234 1.1620 -0.1653 -1.0128 40053TIP3 H285265 9.604 0.377 13.334 -1.7559 0.7250 0.2255 40054TIP3 OH285266 7.855 11.814 11.581 0.2222 -0.4403 0.0074 40054TIP3 H185267 7.790 11.747 11.604 0.6497 -0.5797 0.8584 40054TIP3 H285268 7.866 11.805 11.486 -2.6713 1.1189 -0.6007 40055TIP3 OH285269 7.543 9.403 5.112 -0.0990 0.3885 -0.0229 40055TIP3 H185270 7.598 9.352 5.172 2.7001 0.5273 -2.2619 40055TIP3 H285271 7.570 9.494 5.126 -0.2275 0.5398 -0.7094 40056TIP3 OH285272 7.054 7.837 4.349 0.5042 0.0842 0.4584 40056TIP3 H185273 7.090 7.858 4.262 1.4060 0.3866 0.8923 40056TIP3 H285274 7.071 7.916 4.401 1.6545 -0.7824 1.4283 40057TIP3 OH285275 5.165 0.484 9.637 0.3088 -0.0868 0.5315 40057TIP3 H185276 5.079 0.521 9.618 0.8228 1.0999 0.3925 40057TIP3 H285277 5.220 0.512 9.563 0.9733 -0.2371 0.9577 40058TIP3 OH285278 1.149 4.792 11.517 0.2680 0.0272 0.5331 40058TIP3 H185279 1.087 4.741 11.465 1.0328 -0.5781 0.1934 40058TIP3 H285280 1.229 4.740 11.515 1.2850 1.5686 -0.4147 40059TIP3 OH285281 0.503 1.752 2.593 -0.0467 -0.3656 0.3297 40059TIP3 H185282 0.481 1.845 2.593 -0.1668 -0.3593 -1.2739 40059TIP3 H285283 0.425 1.708 2.558 0.9962 -0.7248 -1.7486 40060TIP3 OH285284 10.897 9.385 9.256 -0.5163 0.4661 0.1325 40060TIP3 H185285 10.963 9.450 9.228 -0.6102 0.5016 -0.0083 40060TIP3 H285286 10.819 9.409 9.207 -0.4702 0.0721 -0.1335 40061TIP3 OH285287 8.239 10.463 1.203 0.1706 0.2708 0.1223 40061TIP3 H185288 8.200 10.550 1.206 -0.7895 -0.0845 -1.1467 40061TIP3 H285289 8.167 10.403 1.223 1.0199 -0.2277 1.9314 40062TIP3 OH285290 10.757 4.666 1.964 -0.3961 0.2002 0.0121 40062TIP3 H185291 10.809 4.745 1.946 -0.1285 0.2601 0.9896 40062TIP3 H285292 10.668 4.699 1.979 -0.2231 0.3693 0.7373 40063TIP3 OH285293 0.369 4.104 11.636 0.2453 0.4030 -0.3631 40063TIP3 H185294 0.341 4.155 11.712 -2.2480 -0.1761 -0.7995 40063TIP3 H285295 0.413 4.166 11.579 0.1952 1.3191 0.5719 40064TIP3 OH285296 0.603 10.372 11.589 -0.3539 0.5972 0.3509 40064TIP3 H185297 0.604 10.448 11.531 -1.7955 -0.7664 -1.5554 40064TIP3 H285298 0.659 10.398 11.663 1.3095 2.5059 -1.4610 40065TIP3 OH285299 1.332 9.924 11.971 -0.1101 0.4923 0.6096 40065TIP3 H185300 1.408 9.884 11.929 -0.8406 -0.1612 -0.1325 40065TIP3 H285301 1.333 10.015 11.941 -1.0944 -0.1631 -1.5902 40066TIP3 OH285302 2.858 7.381 10.987 0.0361 0.0426 0.4744 40066TIP3 H185303 2.942 7.419 11.016 -0.1434 0.3444 0.6052 40066TIP3 H285304 2.792 7.441 11.021 -0.1683 0.6145 -0.9070 40067TIP3 OH285305 11.093 11.842 8.518 0.7697 0.3644 -0.0113 40067TIP3 H185306 11.090 11.787 8.596 -1.2166 1.0796 0.4586 40067TIP3 H285307 11.174 11.893 8.528 1.4921 -0.8735 0.6370 40068TIP3 OH285308 10.584 10.890 13.627 0.4559 0.3054 0.6407 40068TIP3 H185309 10.512 10.905 13.565 0.3390 1.3111 1.0000 40068TIP3 H285310 10.655 10.945 13.596 -0.3441 2.6272 2.6002 40069TIP3 OH285311 12.003 5.402 9.306 -0.3315 0.5306 -0.0916 40069TIP3 H185312 11.934 5.373 9.247 -0.7036 0.4043 0.3943 40069TIP3 H285313 11.958 5.415 9.390 -0.2772 2.8485 -0.3418 40070TIP3 OH285314 9.194 3.573 0.126 0.2638 -0.0824 0.6831 40070TIP3 H185315 9.120 3.598 0.181 -1.0435 -1.2065 -0.5058 40070TIP3 H285316 9.231 3.656 0.097 -2.4164 0.6075 -1.1261 40071TIP3 OH285317 4.531 9.583 10.979 0.4158 -0.1606 0.7696 40071TIP3 H185318 4.476 9.654 11.011 0.6401 -0.5928 2.1998 40071TIP3 H285319 4.478 9.504 10.990 0.8995 -0.4461 1.1150 40072TIP3 OH285320 10.950 9.440 11.841 -0.3293 -0.3007 0.2610 40072TIP3 H185321 10.870 9.492 11.836 -0.7783 -0.5412 3.0100 40072TIP3 H285322 10.919 9.351 11.862 0.6001 -0.7930 -0.3892 40073TIP3 OH285323 10.895 10.194 9.870 0.4635 0.0054 0.8180 40073TIP3 H185324 10.853 10.240 9.943 -0.7989 0.3920 -0.1079 40073TIP3 H285325 10.890 10.102 9.893 -0.9072 0.0434 0.7698 40074TIP3 OH285326 7.855 7.360 9.408 -0.2450 -0.2298 0.2735 40074TIP3 H185327 7.895 7.398 9.330 -1.2800 -1.7086 -1.0501 40074TIP3 H285328 7.920 7.297 9.440 -0.4456 -0.7587 -0.3425 40075TIP3 OH285329 11.532 11.607 11.562 -0.0234 0.3902 1.1948 40075TIP3 H185330 11.604 11.668 11.576 -0.5442 1.4511 -0.4659 40075TIP3 H285331 11.465 11.635 11.624 1.0134 -0.7569 2.9262 40076TIP3 OH285332 3.238 4.673 1.393 0.2839 0.1209 -0.1601 40076TIP3 H185333 3.169 4.653 1.331 -1.0323 -1.7891 1.7609 40076TIP3 H285334 3.202 4.743 1.448 0.8165 0.7182 -0.5585 40077TIP3 OH285335 0.680 4.042 8.979 -0.2502 0.0067 -0.9012 40077TIP3 H185336 0.753 4.090 8.939 0.9368 -1.4218 -0.5578 40077TIP3 H285337 0.711 3.951 8.983 -1.2430 -0.3002 1.0793 40078TIP3 OH285338 4.473 10.025 12.677 0.4127 -0.2842 -0.2326 40078TIP3 H185339 4.511 10.050 12.761 -0.0481 -1.4735 0.3642 40078TIP3 H285340 4.379 10.018 12.695 0.3856 -1.1636 -0.6694 40079TIP3 OH285341 11.845 9.412 5.012 0.4986 -0.0775 -0.2436 40079TIP3 H185342 11.809 9.405 5.101 -1.2259 -2.3408 -1.0404 40079TIP3 H285343 11.837 9.505 4.991 -2.8401 -0.0545 0.5257 40080TIP3 OH285344 1.050 0.235 3.370 -0.1445 0.2745 -0.2791 40080TIP3 H185345 1.024 0.144 3.358 -0.0407 -0.0825 1.8713 40080TIP3 H285346 0.971 0.285 3.349 -0.6059 -0.3890 -0.1795 40081TIP3 OH285347 2.031 11.336 10.047 -0.1399 0.0329 0.5121 40081TIP3 H185348 2.010 11.356 10.138 -1.0306 0.9599 0.1165 40081TIP3 H285349 2.112 11.383 10.030 -0.9435 1.3867 0.3026 40082TIP3 OH285350 5.726 1.147 13.439 -0.0723 0.6123 0.3126 40082TIP3 H185351 5.672 1.074 13.469 0.0510 0.0782 -0.7456 40082TIP3 H285352 5.772 1.176 13.518 1.0227 -1.4134 0.4796 40083TIP3 OH285353 0.804 3.053 8.483 0.0792 0.1716 -0.3554 40083TIP3 H185354 0.735 3.017 8.539 -2.4149 -1.0641 -3.8697 40083TIP3 H285355 0.879 2.995 8.497 -0.5458 -0.2976 1.3542 40084TIP3 OH285356 0.306 6.485 9.978 0.9557 0.3057 -0.2321 40084TIP3 H185357 0.334 6.576 9.966 -1.3852 1.3133 1.3757 40084TIP3 H285358 0.365 6.452 10.046 1.0896 0.9835 -0.0013 40085TIP3 OH285359 2.460 0.572 2.637 0.3034 0.6532 0.2806 40085TIP3 H185360 2.390 0.630 2.608 0.8750 2.8826 2.9785 40085TIP3 H285361 2.424 0.484 2.626 -3.9131 1.6701 3.5400 40086TIP3 OH285362 4.215 1.400 3.174 0.8147 -0.2047 0.2472 40086TIP3 H185363 4.302 1.398 3.214 0.2013 -2.2408 1.6385 40086TIP3 H285364 4.229 1.362 3.087 1.7626 2.2156 -0.7616 40087TIP3 OH285365 8.562 5.585 12.326 -0.4267 -0.2565 0.2198 40087TIP3 H185366 8.530 5.584 12.416 -1.1903 -0.0904 -0.0427 40087TIP3 H285367 8.639 5.528 12.327 2.0181 2.7557 1.8476 40088TIP3 OH285368 8.157 11.347 0.808 -0.7708 0.1420 0.6813 40088TIP3 H185369 8.180 11.366 0.717 0.2124 -0.4090 0.8098 40088TIP3 H285370 8.152 11.433 0.850 0.5686 0.3174 0.5222 40089TIP3 OH285371 4.409 5.947 10.146 0.0252 -0.7105 0.3460 40089TIP3 H185372 4.460 5.930 10.067 2.0521 0.1466 1.3965 40089TIP3 H285373 4.472 5.938 10.217 -1.2348 0.6291 1.6953 40090TIP3 OH285374 0.658 5.859 1.601 0.5426 -0.1549 0.0639 40090TIP3 H185375 0.604 5.809 1.539 -1.8087 1.1392 0.9130 40090TIP3 H285376 0.727 5.799 1.628 -2.0551 -2.9647 0.9790 40091TIP3 OH285377 9.613 4.097 8.871 0.1894 0.3767 0.8216 40091TIP3 H185378 9.704 4.118 8.848 -0.1683 1.0484 -0.0132 40091TIP3 H285379 9.615 4.003 8.890 0.7815 0.0838 -0.6085 40092TIP3 OH285380 0.021 11.847 12.021 0.1076 0.4933 -0.4972 40092TIP3 H185381 12.197 11.809 12.001 -1.2805 2.9340 0.4062 40092TIP3 H285382 0.065 11.781 12.075 -2.4053 0.3403 1.5104 40093TIP3 OH285383 2.413 11.183 10.985 0.5135 0.3175 0.2521 40093TIP3 H185384 2.321 11.171 10.961 0.5921 1.2576 -0.5942 40093TIP3 H285385 2.426 11.278 10.982 1.3606 0.2340 0.9613 40094TIP3 OH285386 7.193 10.664 4.803 -0.4841 0.4756 0.1396 40094TIP3 H185387 7.099 10.654 4.819 -0.3264 -3.0167 -0.3538 40094TIP3 H285388 7.199 10.693 4.712 -1.0403 2.5202 0.7036 40095TIP3 OH285389 3.193 1.464 2.291 0.2012 -0.2898 -0.1824 40095TIP3 H185390 3.101 1.436 2.287 0.0067 -0.0148 1.6431 40095TIP3 H285391 3.212 1.495 2.202 -1.9753 1.1721 -0.2250 40096TIP3 OH285392 2.873 2.651 11.030 -0.5793 -0.4098 0.1772 40096TIP3 H185393 2.830 2.595 11.095 1.8569 -1.7619 0.7630 40096TIP3 H285394 2.963 2.619 11.027 -0.3431 0.2225 -3.2503 40097TIP3 OH285395 7.236 3.878 11.018 -0.1472 0.5545 -0.2393 40097TIP3 H185396 7.216 3.785 11.013 -0.2151 0.6227 -3.0877 40097TIP3 H285397 7.167 3.921 10.967 -0.5025 2.2841 1.5603 40098TIP3 OH285398 8.613 5.324 9.124 -0.0560 0.7117 -0.0770 40098TIP3 H185399 8.689 5.372 9.160 1.3420 -1.4453 0.0445 40098TIP3 H285400 8.652 5.253 9.073 -1.8605 -2.2960 2.3837 40099TIP3 OH285401 7.591 8.994 2.514 -0.4111 -0.8660 -0.2892 40099TIP3 H185402 7.663 9.004 2.451 -1.1389 1.7210 -0.8079 40099TIP3 H285403 7.514 8.979 2.460 -0.5804 -1.7949 0.1838 40100TIP3 OH285404 8.016 9.591 3.919 -0.0231 -0.6264 -0.2113 40100TIP3 H185405 7.975 9.525 3.864 0.3826 0.1639 -1.5125 40100TIP3 H285406 8.001 9.561 4.009 1.0856 -3.0057 -0.7697 40101TIP3 OH285407 9.848 1.929 10.437 -0.0785 0.0606 -0.2376 40101TIP3 H185408 9.881 2.010 10.400 0.2633 -0.5203 -1.2217 40101TIP3 H285409 9.872 1.861 10.374 -0.4098 -0.8036 0.5355 40102TIP3 OH285410 2.677 11.397 12.100 0.4320 -0.0732 0.6197 40102TIP3 H185411 2.632 11.432 12.177 2.2884 -1.0673 2.2543 40102TIP3 H285412 2.734 11.328 12.134 1.9883 0.0262 -1.5103 40103TIP3 OH285413 10.241 9.132 0.725 -0.3337 0.5574 -0.1693 40103TIP3 H185414 10.186 9.132 0.804 0.8281 -1.6696 0.7317 40103TIP3 H285415 10.324 9.170 0.754 -0.1985 0.5525 -0.5515 40104TIP3 OH285416 6.639 10.893 1.743 -0.8519 0.7001 -0.0640 40104TIP3 H185417 6.563 10.895 1.685 1.5635 -0.7959 -3.6205 40104TIP3 H285418 6.697 10.961 1.709 0.9984 -0.7655 0.0452 40105TIP3 OH285419 12.140 4.745 10.342 0.1819 0.5303 0.0756 40105TIP3 H185420 12.059 4.789 10.316 0.4640 0.9279 -0.1351 40105TIP3 H285421 12.116 4.694 10.419 -0.4206 0.1425 -0.3588 40106TIP3 OH285422 4.153 1.934 2.452 -0.0954 -0.0272 -0.4501 40106TIP3 H185423 4.177 2.021 2.483 -0.6255 -0.3552 0.9289 40106TIP3 H285424 4.209 1.920 2.375 2.4674 0.1564 1.2677 40107TIP3 OH285425 7.273 6.325 11.229 -0.1953 0.0222 0.6330 40107TIP3 H185426 7.276 6.365 11.316 -1.0601 -1.4474 1.3722 40107TIP3 H285427 7.188 6.352 11.193 -0.6992 -0.9321 1.0592 40108TIP3 OH285428 8.159 3.333 3.932 0.0510 -0.7292 0.1612 40108TIP3 H185429 8.092 3.397 3.907 -1.7104 -2.1324 1.0824 40108TIP3 H285430 8.190 3.364 4.017 2.3995 1.2357 -1.2768 40109TIP3 OH285431 4.057 1.836 4.140 0.1273 -0.1621 0.2180 40109TIP3 H185432 4.097 1.750 4.128 1.0689 0.4610 -1.5006 40109TIP3 H285433 3.971 1.829 4.100 1.0893 0.2896 -2.0838 40110TIP3 OH285434 5.748 10.388 13.633 0.1348 0.3738 0.0611 40110TIP3 H185435 5.735 10.464 13.689 -1.0993 0.0898 0.1842 40110TIP3 H285436 5.683 10.398 13.563 1.3864 0.5293 -1.1287 40111TIP3 OH285437 1.547 8.038 1.665 0.1776 0.5774 -0.1480 40111TIP3 H185438 1.580 7.948 1.664 2.3673 1.2972 0.9228 40111TIP3 H285439 1.528 8.056 1.757 0.6172 1.4571 -0.2135 40112TIP3 OH285440 2.801 11.940 10.837 0.2102 0.4569 0.1575 40112TIP3 H185441 2.889 11.953 10.801 -0.0272 1.2325 -0.1741 40112TIP3 H285442 2.774 11.855 10.804 0.9587 0.0702 0.5203 40113TIP3 OH285443 2.469 4.005 13.476 0.0253 -0.4647 0.1764 40113TIP3 H185444 2.496 4.052 13.397 1.9910 -2.2724 -0.3265 40113TIP3 H285445 2.391 4.052 13.506 0.5300 1.6584 -1.5375 40114TIP3 OH285446 3.996 4.939 11.077 0.2602 -0.4864 -0.0156 40114TIP3 H185447 3.958 4.958 11.163 2.5922 -0.3039 1.0740 40114TIP3 H285448 3.921 4.929 11.018 -1.3742 0.5473 1.7939 40115TIP3 OH285449 2.749 11.513 13.058 -0.4355 0.7684 -0.4450 40115TIP3 H185450 2.735 11.514 12.963 -1.3635 2.8824 -0.3422 40115TIP3 H285451 2.661 11.511 13.095 -0.1686 -3.5887 0.5270 40116TIP3 OH285452 11.186 1.793 11.521 0.3857 0.1671 0.4171 40116TIP3 H185453 11.165 1.863 11.582 -0.5456 2.4051 -2.2708 40116TIP3 H285454 11.267 1.821 11.479 -1.3925 1.1943 -2.6368 40117TIP3 OH285455 8.739 1.050 0.362 0.2802 0.0940 -0.8184 40117TIP3 H185456 8.753 0.961 0.393 0.5341 0.6741 0.8456 40117TIP3 H285457 8.787 1.055 0.279 -0.7727 -1.6472 -1.5998 40118TIP3 OH285458 10.541 2.610 13.377 0.1984 0.2413 -0.0706 40118TIP3 H185459 10.603 2.672 13.415 0.6888 0.1529 -0.7058 40118TIP3 H285460 10.537 2.538 13.441 1.6625 -0.3050 -0.5524 40119TIP3 OH285461 11.275 7.972 0.338 0.0290 -0.2240 0.0945 40119TIP3 H185462 11.340 8.031 0.377 1.6612 -1.9597 0.1729 40119TIP3 H285463 11.226 7.937 0.412 0.8829 -0.9656 0.3424 40120TIP3 OH285464 2.463 3.459 0.687 -0.4611 -0.1798 -0.1877 40120TIP3 H185465 2.441 3.447 0.595 -0.6541 1.7479 -0.4270 40120TIP3 H285466 2.546 3.413 0.698 -1.9252 -3.1096 -0.5218 40121TIP3 OH285467 10.787 9.040 1.934 -0.6311 -0.0890 0.4246 40121TIP3 H185468 10.782 9.132 1.961 -0.3532 -0.3940 1.5727 40121TIP3 H285469 10.720 8.996 1.987 -0.7362 -0.5589 -0.0859 40122TIP3 OH285470 11.395 2.856 11.180 -0.5595 0.7313 0.1980 40122TIP3 H185471 11.343 2.847 11.260 -1.6843 2.2202 -0.3269 40122TIP3 H285472 11.334 2.836 11.109 0.0406 0.8452 -0.3601 40123TIP3 OH285473 4.961 0.162 3.671 0.4021 -0.4652 0.2627 40123TIP3 H185474 5.053 0.186 3.654 0.5626 -0.2454 1.3520 40123TIP3 H285475 4.911 0.224 3.618 0.8766 0.1790 0.5384 40124TIP3 OH285476 1.598 3.800 9.310 0.0168 0.7133 -0.2513 40124TIP3 H185477 1.674 3.829 9.260 0.0318 3.1168 0.9918 40124TIP3 H285478 1.618 3.709 9.334 0.7956 0.0859 -2.9831 40125TIP3 OH285479 5.348 7.700 12.038 0.1287 -0.1561 -0.7684 40125TIP3 H185480 5.353 7.666 12.128 -1.2605 -0.6475 -0.8497 40125TIP3 H285481 5.284 7.644 11.995 -0.6239 1.2427 -1.5402 40126TIP3 OH285482 4.941 2.894 4.481 -0.1305 0.2016 0.4271 40126TIP3 H185483 4.862 2.946 4.497 -0.4855 -1.0606 3.4386 40126TIP3 H285484 4.928 2.857 4.394 -2.2534 1.0617 0.3155 40127TIP3 OH285485 9.380 9.687 11.800 -0.0947 -0.1177 0.0466 40127TIP3 H185486 9.409 9.717 11.886 -0.9662 -1.1024 0.7153 40127TIP3 H285487 9.351 9.597 11.815 -2.0814 0.3121 -0.8674 40128TIP3 OH285488 1.159 1.786 0.436 0.1147 -0.2045 -0.3229 40128TIP3 H185489 1.169 1.833 0.520 0.8119 1.8383 -1.4610 40128TIP3 H285490 1.089 1.724 0.451 -1.0356 1.3796 1.2704 40129TIP3 OH285491 5.393 7.126 5.442 -0.4853 0.2830 0.2582 40129TIP3 H185492 5.358 7.104 5.528 -2.1392 -0.7481 -0.6106 40129TIP3 H285493 5.360 7.213 5.423 1.7734 1.5198 1.5463 40130TIP3 OH285494 1.730 5.344 4.533 0.5595 -0.3810 -0.1187 40130TIP3 H185495 1.825 5.346 4.525 0.5302 -1.6676 -1.1912 40130TIP3 H285496 1.713 5.357 4.626 1.7376 0.5852 -0.0250 40131TIP3 OH285497 12.032 10.892 1.586 0.1649 -0.0656 -0.2643 40131TIP3 H185498 11.977 10.827 1.542 0.6790 -1.1751 0.6897 40131TIP3 H285499 11.976 10.969 1.594 -0.6895 -0.6118 -0.8070 40132TIP3 OH285500 7.295 11.877 13.807 0.3454 0.0056 0.4791 40132TIP3 H185501 7.248 11.960 13.816 -1.4785 -0.6571 -1.8556 40132TIP3 H285502 7.274 11.829 13.887 1.9315 1.9367 2.1584 40133TIP3 OH285503 9.836 4.185 10.329 0.5718 -0.1600 0.4862 40133TIP3 H185504 9.774 4.148 10.266 3.4419 -0.3275 -2.5141 40133TIP3 H285505 9.863 4.111 10.383 0.1023 -0.6270 0.0968 40134TIP3 OH285506 2.071 3.771 9.506 -0.2431 0.6085 0.1475 40134TIP3 H185507 2.166 3.761 9.501 -0.2461 0.6491 -0.0240 40134TIP3 H285508 2.045 3.797 9.417 -0.5470 -0.5048 -0.1068 40135TIP3 OH285509 10.487 4.547 3.781 -0.4473 0.1008 -0.0728 40135TIP3 H185510 10.485 4.541 3.876 -0.0032 -2.9201 -0.1531 40135TIP3 H285511 10.404 4.507 3.753 -0.6260 1.0487 -0.9585 40136TIP3 OH285512 10.724 11.243 9.963 0.3807 -0.1641 -0.2753 40136TIP3 H185513 10.763 11.248 10.051 -0.5106 -0.7044 0.1717 40136TIP3 H285514 10.765 11.166 9.923 1.1527 0.3686 -0.5272 40137TIP3 OH285515 3.403 8.420 10.301 0.3951 -0.2724 0.0185 40137TIP3 H185516 3.374 8.503 10.264 -0.5595 -0.4933 0.2402 40137TIP3 H285517 3.431 8.368 10.225 -0.1225 -0.1727 -0.2449 40138TIP3 OH285518 9.678 2.665 12.599 0.2250 -0.2501 0.5200 40138TIP3 H185519 9.686 2.570 12.591 1.2158 -0.1474 0.2069 40138TIP3 H285520 9.764 2.695 12.627 0.5637 0.7585 -1.4177 40139TIP3 OH285521 5.269 4.351 12.274 0.3394 -0.6458 -0.1533 40139TIP3 H185522 5.339 4.414 12.293 1.5092 -1.8475 -0.2942 40139TIP3 H285523 5.189 4.392 12.307 1.3448 0.1128 1.4383 40140TIP3 OH285524 0.784 8.700 4.452 -0.0792 -0.1414 -0.1196 40140TIP3 H185525 0.859 8.740 4.409 0.9082 -0.3722 1.3020 40140TIP3 H285526 0.729 8.667 4.381 0.4019 1.3582 -1.2396 40141TIP3 OH285527 1.019 4.592 1.805 0.2192 -0.5412 0.1568 40141TIP3 H185528 0.969 4.536 1.865 1.1306 -3.0573 -1.2607 40141TIP3 H285529 1.110 4.583 1.834 0.4982 -0.6503 -0.7203 40142TIP3 OH285530 8.835 2.095 0.404 0.9178 0.4674 -0.1959 40142TIP3 H185531 8.790 2.124 0.483 1.4486 1.6096 -0.2953 40142TIP3 H285532 8.927 2.117 0.419 0.9802 0.9785 -1.2500 40143TIP3 OH285533 5.893 11.172 12.569 -0.1405 0.2267 0.2645 40143TIP3 H185534 5.947 11.202 12.496 -1.0785 -0.3765 -0.7110 40143TIP3 H285535 5.805 11.163 12.531 -0.5246 -0.6648 1.3242 40144TIP3 OH285536 1.916 5.294 2.959 0.8341 -0.2610 -0.1412 40144TIP3 H185537 1.922 5.389 2.951 0.6904 -0.4009 -2.8404 40144TIP3 H285538 1.836 5.272 2.912 0.6082 -1.7187 0.8594 40145TIP3 OH285539 3.956 11.354 1.649 -0.6061 -0.5687 -0.5812 40145TIP3 H185540 3.866 11.334 1.677 -0.5160 -0.9266 -0.5439 40145TIP3 H285541 4.011 11.316 1.717 -0.3555 -2.1718 -1.6338 40146TIP3 OH285542 11.724 4.359 12.412 0.1946 -0.0269 -0.0690 40146TIP3 H185543 11.743 4.324 12.325 -1.2841 0.8081 -0.7742 40146TIP3 H285544 11.633 4.387 12.406 0.7306 2.1044 1.0680 40147TIP3 OH285545 6.682 5.856 3.244 0.3452 -0.0424 0.1834 40147TIP3 H185546 6.762 5.812 3.215 -0.4337 -1.1928 -0.2793 40147TIP3 H285547 6.680 5.939 3.195 2.8642 1.5634 2.5180 40148TIP3 OH285548 3.533 2.425 14.231 0.6439 -0.3319 0.4590 40148TIP3 H185549 3.532 2.405 14.138 2.5529 0.5402 0.2058 40148TIP3 H285550 3.508 2.342 0.041 -0.7113 -0.6147 -0.7961 40149TIP3 OH285551 12.173 10.370 1.312 0.1980 -0.3542 0.1780 40149TIP3 H185552 12.157 10.460 1.341 0.9532 -0.2369 0.2338 40149TIP3 H285553 12.255 10.345 1.354 0.4452 -0.7602 -0.5268 40150TIP3 OH285554 4.655 1.463 2.065 -0.0603 -0.1035 -0.1408 40150TIP3 H185555 4.749 1.448 2.060 0.1547 0.0380 2.2955 40150TIP3 H285556 4.626 1.409 2.139 -1.6699 0.8489 -0.0258 40151TIP3 OH285557 7.591 0.078 4.310 -0.0903 0.6491 -0.4873 40151TIP3 H185558 7.626 0.165 4.328 -0.7473 0.8281 -0.0088 40151TIP3 H285559 7.606 0.064 4.217 1.1874 0.7308 -0.3037 40152TIP3 OH285560 10.689 0.864 10.148 0.2119 -0.2439 -0.2249 40152TIP3 H185561 10.705 0.878 10.242 -2.0760 -0.5545 0.2680 40152TIP3 H285562 10.715 0.773 10.134 1.6798 0.1390 -0.2064 40153TIP3 OH285563 5.593 12.089 11.986 0.1693 0.2883 -0.2886 40153TIP3 H185564 5.537 12.022 11.947 0.7248 0.3820 -1.2753 40153TIP3 H285565 5.535 12.138 12.044 -0.3900 -0.6340 -0.0610 40154TIP3 OH285566 4.692 10.941 0.135 0.0409 0.0905 0.2305 40154TIP3 H185567 4.672 11.017 0.189 1.6051 0.1926 0.7348 40154TIP3 H285568 4.690 10.974 0.045 -4.3319 -0.4728 -0.0539 40155TIP3 OH285569 4.736 11.076 0.518 0.2610 0.4239 0.5882 40155TIP3 H185570 4.728 11.123 0.600 0.1772 -0.7893 1.2913 40155TIP3 H285571 4.768 10.989 0.542 0.5879 0.1591 -0.6875 40156TIP3 OH285572 11.724 9.178 5.561 0.0259 -0.1664 -0.0286 40156TIP3 H185573 11.774 9.101 5.588 -0.0878 -0.4442 -0.5981 40156TIP3 H285574 11.786 9.232 5.513 -0.0657 -0.2283 -0.2190 40157TIP3 OH285575 6.177 1.491 0.906 0.3984 0.2213 -0.1924 40157TIP3 H185576 6.112 1.443 0.958 1.8570 -0.9093 0.6433 40157TIP3 H285577 6.161 1.583 0.927 -1.5590 0.0624 -0.7733 40158TIP3 OH285578 9.705 8.210 4.476 0.5947 -0.2176 -0.3102 40158TIP3 H185579 9.798 8.225 4.492 0.7866 -0.4942 -1.1382 40158TIP3 H285580 9.693 8.226 4.383 0.2323 -2.2323 -0.6548 40159TIP3 OH285581 11.825 11.358 12.579 -0.0182 0.2566 -0.3590 40159TIP3 H185582 11.879 11.301 12.523 -2.1695 -2.2713 -0.0440 40159TIP3 H285583 11.883 11.381 12.651 1.1782 -0.9760 -0.8671 40160TIP3 OH285584 2.396 9.072 1.801 -0.4129 -0.2101 0.1561 40160TIP3 H185585 2.310 9.071 1.842 -1.1604 2.7253 -1.1336 40160TIP3 H285586 2.442 9.146 1.841 1.1546 -1.0515 0.0313 40161TIP3 OH285587 2.617 0.612 2.411 -0.5027 0.7880 0.0830 40161TIP3 H185588 2.555 0.612 2.483 0.4872 -2.1729 1.0592 40161TIP3 H285589 2.693 0.662 2.444 0.4875 -1.6297 1.7235 40162TIP3 OH285590 0.694 0.411 9.662 0.3190 -0.4032 -0.2677 40162TIP3 H185591 0.649 0.394 9.744 0.5364 1.4033 0.2786 40162TIP3 H285592 0.779 0.446 9.688 -0.4348 2.3534 -1.1600 40163TIP3 OH285593 9.889 8.715 12.532 -0.0882 0.8402 0.0530 40163TIP3 H185594 9.933 8.775 12.593 -0.4694 0.3217 0.8595 40163TIP3 H285595 9.924 8.629 12.556 0.5671 0.7342 -1.1897 40164TIP3 OH285596 0.639 3.944 14.054 -0.3573 0.1714 0.1702 40164TIP3 H185597 0.727 3.908 14.071 0.1280 -0.3814 -2.9934 40164TIP3 H285598 0.580 3.879 14.092 0.5840 -0.6968 0.1960 40165TIP3 OH285599 3.504 0.197 2.757 0.3096 0.2772 0.4549 40165TIP3 H185600 3.461 0.234 2.835 1.0527 1.1685 0.4525 40165TIP3 H285601 3.447 0.221 2.684 -1.2573 -1.9317 0.8374 40166TIP3 OH285602 1.618 0.752 11.638 -0.1228 -0.6624 0.1201 40166TIP3 H185603 1.580 0.831 11.599 -0.7491 -0.2984 1.4040 40166TIP3 H285604 1.632 0.694 11.564 -1.9279 -0.2717 -0.5934 40167TIP3 OH285605 1.198 8.082 12.986 -0.1079 -0.8199 0.3220 40167TIP3 H185606 1.200 7.994 12.950 0.0923 -0.8102 0.3049 40167TIP3 H285607 1.105 8.102 12.998 -0.1534 -1.0219 0.3021 40168TIP3 OH285608 10.245 11.091 10.625 -0.1260 0.2085 -0.3874 40168TIP3 H185609 10.244 11.095 10.530 -1.6077 -0.8958 -0.4478 40168TIP3 H285610 10.246 10.997 10.646 0.7967 0.4308 0.6897 40169TIP3 OH285611 4.077 6.480 13.432 0.1750 -0.0439 -0.2218 40169TIP3 H185612 4.093 6.389 13.407 -1.0289 -0.2729 -0.2003 40169TIP3 H285613 4.047 6.522 13.352 -3.1411 -0.6440 0.5730 40170TIP3 OH285614 7.047 2.125 3.100 -0.7314 0.1557 -0.8267 40170TIP3 H185615 7.031 2.051 3.041 -0.7274 -1.8900 1.5363 40170TIP3 H285616 7.131 2.106 3.140 -0.8173 1.3538 -0.0112 40171TIP3 OH285617 12.046 0.326 13.841 0.1440 -0.2211 0.1658 40171TIP3 H185618 12.002 0.251 13.881 0.1554 -0.2442 0.1350 40171TIP3 H285619 12.132 0.292 13.815 0.8409 0.2363 1.7580 40172TIP3 OH285620 12.057 7.139 4.369 -0.0536 -0.0255 0.3448 40172TIP3 H185621 12.047 7.159 4.276 -1.1224 -0.7553 0.2957 40172TIP3 H285622 12.034 7.221 4.414 -0.8626 -0.0656 0.0132 40173TIP3 OH285623 1.588 12.242 11.958 0.5728 -0.2619 -0.3049 40173TIP3 H185624 1.669 0.025 11.984 0.5894 -0.5843 0.2131 40173TIP3 H285625 1.611 12.149 11.958 -0.1920 -0.4949 1.4125 40174TIP3 OH285626 5.995 5.062 2.949 0.0908 -0.2039 -0.2091 40174TIP3 H185627 6.084 5.028 2.943 -0.2068 -0.7840 -2.5134 40174TIP3 H285628 5.962 5.030 3.032 1.3462 -1.7533 -0.2634 40175TIP3 OH285629 4.469 4.598 10.760 -0.3308 0.0444 0.2875 40175TIP3 H185630 4.440 4.685 10.733 -2.9857 -1.0167 -0.5181 40175TIP3 H285631 4.530 4.571 10.690 -1.3657 0.3142 -0.7546 40176TIP3 OH285632 6.065 3.180 2.156 -0.3966 0.2222 -0.1770 40176TIP3 H185633 6.028 3.175 2.069 0.5318 -1.7000 -0.5234 40176TIP3 H285634 5.992 3.162 2.215 -0.8305 0.5504 -0.6121 40177TIP3 OH285635 2.607 10.491 1.608 0.1646 -0.3864 0.6741 40177TIP3 H185636 2.630 10.417 1.664 1.2893 2.1404 3.8201 40177TIP3 H285637 2.680 10.497 1.546 0.6771 -1.1267 1.1934 40178TIP3 OH285638 6.314 11.968 13.114 -0.0467 0.3333 0.1862 40178TIP3 H185639 6.280 12.036 13.173 0.9089 1.6323 -0.7187 40178TIP3 H285640 6.286 11.995 13.027 1.5506 0.3495 -0.3499 40179TIP3 OH285641 10.859 5.128 1.112 0.2883 -0.0561 -0.3053 40179TIP3 H185642 10.772 5.135 1.073 0.5578 0.1793 -0.8778 40179TIP3 H285643 10.876 5.214 1.150 0.4145 0.0049 -0.5003 40180TIP3 OH285644 2.351 10.956 10.563 -0.1015 0.1594 0.4094 40180TIP3 H185645 2.294 10.960 10.486 1.4970 -0.8208 -0.8964 40180TIP3 H285646 2.339 11.041 10.606 -2.3373 0.0745 0.0831 40181TIP3 OH285647 7.177 0.505 13.926 0.2578 0.4517 0.4045 40181TIP3 H185648 7.178 0.420 13.881 2.2608 -0.9467 2.8222 40181TIP3 H285649 7.214 0.566 13.862 -1.2357 -0.4236 -1.4032 40182TIP3 OH285650 5.044 3.813 11.518 0.6641 0.6269 -0.2118 40182TIP3 H185651 5.009 3.881 11.462 0.4540 0.6248 -0.0827 40182TIP3 H285652 4.973 3.791 11.578 0.5477 -0.0776 -0.5904 40183TIP3 OH285653 11.813 11.476 1.784 -0.5313 0.0141 -0.2154 40183TIP3 H185654 11.751 11.422 1.736 -0.9718 0.1601 0.1730 40183TIP3 H285655 11.792 11.566 1.758 0.4484 -0.0090 -1.1510 40184TIP3 OH285656 9.380 10.803 13.478 0.6143 0.2027 -0.3204 40184TIP3 H185657 9.307 10.752 13.511 -0.7816 2.1259 -0.2761 40184TIP3 H285658 9.448 10.795 13.545 -0.5605 0.5223 0.9426 40185TIP3 OH285659 10.239 4.961 3.408 -0.3334 0.2148 -0.6179 40185TIP3 H185660 10.296 4.980 3.334 1.2797 0.3271 0.5792 40185TIP3 H285661 10.214 4.869 3.397 0.9250 -0.1413 -0.6735 40186TIP3 OH285662 12.107 1.996 8.823 0.3954 0.2631 -0.0034 40186TIP3 H185663 12.121 1.906 8.852 2.5594 0.4050 -0.4105 40186TIP3 H285664 12.157 2.003 8.742 -0.2930 1.6503 -0.3389 40187TIP3 OH285665 8.648 2.402 12.625 0.3739 0.4966 -0.0327 40187TIP3 H185666 8.563 2.418 12.583 -0.2424 -1.5969 0.3187 40187TIP3 H285667 8.627 2.356 12.706 1.8296 0.3101 0.2710 40188TIP3 OH285668 9.799 8.998 13.110 0.4450 0.1456 -0.0583 40188TIP3 H185669 9.773 9.075 13.058 0.5725 0.7289 0.7219 40188TIP3 H285670 9.869 8.958 13.059 1.7920 1.7036 0.4610 40189TIP3 OH285671 8.880 11.367 8.641 0.2475 0.0788 -0.2227 40189TIP3 H185672 8.787 11.377 8.621 0.0285 0.7489 1.0434 40189TIP3 H285673 8.922 11.440 8.595 0.2333 -0.5328 -1.2353 40190TIP3 OH285674 2.109 10.195 2.043 0.5908 0.1476 -0.3473 40190TIP3 H185675 2.102 10.202 2.139 -0.1529 -0.4772 -0.3478 40190TIP3 H285676 2.185 10.248 2.021 0.2385 1.0506 0.5053 40191TIP3 OH285677 0.871 11.759 10.306 0.0180 0.0079 -0.0097 40191TIP3 H185678 0.958 11.720 10.297 -1.4750 -4.4054 1.9128 40191TIP3 H285679 0.825 11.734 10.226 -0.8178 -2.0461 1.0449 40192TIP3 OH285680 6.994 1.663 3.977 0.1459 -0.1545 0.4342 40192TIP3 H185681 6.994 1.704 3.891 -0.1539 -2.0053 -0.4956 40192TIP3 H285682 6.903 1.638 3.992 0.3336 -0.5798 0.9092 40193TIP3 OH285683 6.740 6.829 0.894 0.2169 0.0508 -0.2572 40193TIP3 H185684 6.796 6.864 0.824 0.9922 -0.2909 0.1737 40193TIP3 H285685 6.653 6.824 0.855 0.3388 1.2597 -0.7331 40194TIP3 OH285686 2.918 3.318 10.853 -0.1561 -0.6305 -0.5253 40194TIP3 H185687 2.864 3.242 10.873 1.6320 -1.7895 0.0849 40194TIP3 H285688 2.969 3.292 10.776 1.0374 -0.3802 0.1527 40195TIP3 OH285689 11.153 10.003 2.879 -0.3500 -0.1792 -0.1136 40195TIP3 H185690 11.237 10.014 2.923 -0.9357 -0.5759 1.1348 40195TIP3 H285691 11.170 9.938 2.810 0.4272 -0.0461 -0.0483 40196TIP3 OH285692 10.471 3.943 10.356 -0.2372 -0.1054 -0.3875 40196TIP3 H185693 10.420 3.954 10.436 -1.8525 0.2617 -1.3998 40196TIP3 H285694 10.560 3.929 10.385 -0.9061 -0.7239 1.4857 40197TIP3 OH285695 7.074 0.904 1.817 0.4644 0.4862 0.7449 40197TIP3 H185696 7.058 0.967 1.746 -1.7046 -1.9488 -1.1259 40197TIP3 H285697 7.011 0.928 1.885 0.1546 0.8190 0.3501 40198TIP3 OH285698 11.525 5.490 11.676 0.5143 -1.1102 -0.4976 40198TIP3 H185699 11.453 5.497 11.614 -0.7813 -2.6403 0.7421 40198TIP3 H285700 11.579 5.418 11.642 0.9390 -0.5957 -0.9203 40199TIP3 OH285701 2.463 9.156 9.185 -0.1060 -0.1840 0.5804 40199TIP3 H185702 2.531 9.190 9.243 -0.8212 0.3312 1.1251 40199TIP3 H285703 2.504 9.081 9.142 1.0027 0.4775 0.4563 40200TIP3 OH285704 6.606 0.204 0.392 0.1122 -0.1519 0.5085 40200TIP3 H185705 6.625 0.207 0.298 -0.3035 -0.6537 0.4076 40200TIP3 H285706 6.652 0.127 0.424 -0.6047 -0.5868 0.5169 40201TIP3 OH285707 8.418 8.282 1.232 -0.4700 0.3943 -0.2607 40201TIP3 H185708 8.437 8.308 1.142 -1.0123 0.3285 -0.3929 40201TIP3 H285709 8.478 8.209 1.249 -0.5224 0.2649 -0.6379 40202TIP3 OH285710 9.923 11.348 2.111 0.0630 0.0612 0.4288 40202TIP3 H185711 9.969 11.423 2.149 0.2643 1.6523 -2.6481 40202TIP3 H285712 9.831 11.374 2.110 -0.2893 -1.0076 1.9687 40203TIP3 OH285713 3.876 3.729 10.603 -0.3732 -0.2051 0.4020 40203TIP3 H185714 3.875 3.746 10.697 -2.5180 0.5908 0.2943 40203TIP3 H285715 3.874 3.815 10.562 -0.4630 -0.5524 -0.3536 40204TIP3 OH285716 3.888 8.433 2.484 -0.7466 -0.3702 -0.3723 40204TIP3 H185717 3.862 8.515 2.440 0.7897 -0.6605 -1.9412 40204TIP3 H285718 3.844 8.364 2.435 -0.5595 -0.5900 -0.2371 40205TIP3 OH285719 3.512 10.602 11.904 0.3232 0.1176 -0.2998 40205TIP3 H185720 3.449 10.611 11.833 -0.4159 -1.5006 0.1108 40205TIP3 H285721 3.469 10.643 11.979 1.2085 2.0601 -0.7708 40206TIP3 OH285722 11.552 7.831 9.577 -0.3502 -1.1809 -0.7446 40206TIP3 H185723 11.646 7.824 9.562 -0.3913 -2.4931 -0.4901 40206TIP3 H285724 11.545 7.861 9.668 -0.1845 1.2334 -1.4530 40207TIP3 OH285725 12.071 5.103 11.719 -0.2828 0.2432 0.1725 40207TIP3 H185726 12.014 5.036 11.682 0.6339 1.2558 -3.4995 40207TIP3 H285727 12.016 5.182 11.722 -0.3492 0.1723 1.1038 40208TIP3 OH285728 5.449 2.062 12.596 0.2969 -0.0689 -0.0337 40208TIP3 H185729 5.468 2.033 12.507 0.8623 0.3543 -0.0551 40208TIP3 H285730 5.521 2.026 12.649 0.8624 1.0461 -0.0169 40209TIP3 OH285731 6.032 8.883 13.216 0.1736 0.1606 -0.4201 40209TIP3 H185732 5.942 8.890 13.248 0.1857 -0.3466 -0.2730 40209TIP3 H285733 6.070 8.810 13.265 0.0719 -0.8918 -1.8708 40210TIP3 OH285734 10.325 0.984 9.886 0.6908 0.3746 0.1013 40210TIP3 H185735 10.347 0.912 9.827 -0.4786 -0.5217 0.7174 40210TIP3 H285736 10.357 0.956 9.972 -0.7639 0.0490 0.5662 40211TIP3 OH285737 8.080 12.135 13.772 -0.4539 0.7855 0.3049 40211TIP3 H185738 8.049 12.140 13.681 0.6458 0.3042 -0.1280 40211TIP3 H285739 8.173 12.111 13.763 -0.9456 -1.9251 1.6061 40212TIP3 OH285740 6.536 9.450 12.592 0.0434 -0.0167 0.0952 40212TIP3 H185741 6.593 9.528 12.594 -0.5366 0.4506 -0.8609 40212TIP3 H285742 6.448 9.486 12.580 -0.4277 -0.7535 1.2292 40213TIP3 OH285743 3.293 3.929 0.522 -0.0408 -0.2159 0.4119 40213TIP3 H185744 3.386 3.947 0.535 -0.2554 -0.1623 1.9879 40213TIP3 H285745 3.248 3.985 0.584 -1.2325 0.6597 -1.1598 40214TIP3 OH285746 5.119 11.806 11.281 1.2274 0.3021 -0.2364 40214TIP3 H185747 5.091 11.893 11.254 0.4271 0.7475 1.8212 40214TIP3 H285748 5.087 11.748 11.213 -1.3345 1.2410 0.0550 40215TIP3 OH285749 11.069 9.609 9.509 -0.1354 -0.6435 -0.6457 40215TIP3 H185750 11.059 9.552 9.433 0.8662 -2.6643 0.6428 40215TIP3 H285751 11.082 9.549 9.582 3.0183 1.2164 0.5283 40216TIP3 OH285752 11.530 2.506 12.056 -0.1449 0.4355 -0.3473 40216TIP3 H185753 11.458 2.544 12.107 0.0826 -1.5664 1.6297 40216TIP3 H285754 11.607 2.554 12.083 0.4801 -2.3386 3.6263 40217TIP3 OH285755 3.351 2.957 4.063 -0.0648 -0.7399 0.1296 40217TIP3 H185756 3.353 2.906 3.982 1.7400 1.1997 -1.1582 40217TIP3 H285757 3.262 2.947 4.095 -0.3804 -2.9139 -1.1755 40218TIP3 OH285758 1.033 12.227 4.347 -0.1398 0.2887 -0.1085 40218TIP3 H185759 0.997 12.234 4.259 1.0350 -3.6661 -1.1209 40218TIP3 H285760 1.110 0.024 4.347 -0.1209 0.2960 -1.7348 40219TIP3 OH285761 7.684 6.737 5.843 -0.0159 -0.4835 -0.1536 40219TIP3 H185762 7.658 6.654 5.802 -1.0881 -0.6854 0.8423 40219TIP3 H285763 7.712 6.792 5.771 -0.8833 -1.1579 -1.0437 40220TIP3 OH285764 6.884 6.734 13.450 -0.6264 0.7225 -0.2019 40220TIP3 H185765 6.948 6.760 13.383 0.6412 -2.4213 -0.4307 40220TIP3 H285766 6.870 6.813 13.502 0.8628 2.4350 -2.1893 40221TIP3 OH285767 0.311 3.893 0.775 0.1342 0.0205 -0.2919 40221TIP3 H185768 0.234 3.930 0.818 0.7153 -1.3897 2.1313 40221TIP3 H285769 0.383 3.951 0.800 0.0971 0.7182 -1.6703 40222TIP3 OH285770 2.882 2.646 1.134 0.0254 -0.0226 0.0788 40222TIP3 H185771 2.880 2.677 1.225 -0.3622 1.1760 -0.3141 40222TIP3 H285772 2.824 2.570 1.133 1.1644 -0.9343 1.1272 40223TIP3 OH285773 5.124 1.051 11.561 -0.3236 0.4286 -0.5930 40223TIP3 H185774 5.096 0.973 11.512 1.3882 -0.9398 0.4929 40223TIP3 H285775 5.086 1.124 11.512 -3.4009 -1.0985 -0.7343 40224TIP3 OH285776 3.492 7.056 10.117 -0.3482 0.3919 -0.1522 40224TIP3 H185777 3.577 7.035 10.079 0.1587 -0.1539 1.1968 40224TIP3 H285778 3.463 6.974 10.158 -2.1609 0.1941 -1.6905 40225TIP3 OH285779 11.483 9.450 3.135 0.1083 -0.8178 -0.3290 40225TIP3 H185780 11.412 9.393 3.163 0.9626 -0.2799 3.5482 40225TIP3 H285781 11.563 9.410 3.170 1.2503 0.5219 -1.2431 40226TIP3 OH285782 11.307 6.636 10.832 -0.0274 0.0598 0.1028 40226TIP3 H185783 11.297 6.642 10.737 0.4903 -1.8994 -0.1094 40226TIP3 H285784 11.348 6.719 10.857 1.1104 0.0311 -1.5706 40227TIP3 OH285785 10.131 5.936 13.962 0.3621 0.3678 0.5389 40227TIP3 H185786 10.111 5.929 14.055 0.6588 0.4660 0.6117 40227TIP3 H285787 10.221 5.906 13.954 0.5519 0.9609 0.3792 40228TIP3 OH285788 4.023 6.350 9.851 0.0066 0.0576 -0.1409 40228TIP3 H185789 4.034 6.260 9.882 2.0195 -0.3649 -1.8644 40228TIP3 H285790 4.112 6.386 9.848 -0.6460 1.7352 -0.5868 40229TIP3 OH285791 11.623 10.625 3.817 -0.0844 -0.5402 -0.0213 40229TIP3 H185792 11.551 10.664 3.767 0.5899 -0.5865 -1.0566 40229TIP3 H285793 11.673 10.700 3.849 0.6308 -0.5208 -1.1470 40230TIP3 OH285794 9.620 7.562 10.596 0.0912 -0.1877 0.2817 40230TIP3 H185795 9.537 7.556 10.548 0.0296 0.3694 0.3120 40230TIP3 H285796 9.594 7.589 10.684 0.2491 -0.6917 0.4887 40231TIP3 OH285797 8.868 2.556 12.930 -0.8764 -0.4625 -0.2782 40231TIP3 H185798 8.954 2.517 12.941 -0.4352 1.0618 2.5925 40231TIP3 H285799 8.885 2.650 12.923 -2.2771 -0.1564 0.1419 40232TIP3 OH285800 8.562 11.004 0.011 -0.8691 -0.1343 -0.1249 40232TIP3 H185801 8.572 11.078 14.185 2.1570 0.1165 0.5020 40232TIP3 H285802 8.579 11.041 0.098 1.2168 -1.5588 0.1476 40233TIP3 OH285803 2.732 10.176 3.054 0.3190 -0.2457 0.6456 40233TIP3 H185804 2.773 10.139 3.133 1.0112 -1.1398 -0.1106 40233TIP3 H285805 2.803 10.178 2.989 -1.0823 -3.2898 -1.2046 40234TIP3 OH285806 4.233 8.347 5.220 0.1433 -0.0322 -0.3282 40234TIP3 H185807 4.302 8.364 5.156 0.1307 1.1555 -0.0556 40234TIP3 H285808 4.217 8.432 5.260 -3.1942 0.3036 -2.0846 40235TIP3 OH285809 8.708 7.254 11.875 -0.0897 -0.1241 0.0287 40235TIP3 H185810 8.716 7.321 11.807 -0.7430 0.1004 0.1637 40235TIP3 H285811 8.690 7.304 11.955 -3.7967 -0.5308 -0.3871 40236TIP3 OH285812 2.966 4.184 12.832 -0.3716 0.2766 -0.6104 40236TIP3 H185813 3.036 4.119 12.828 -0.1228 0.4826 0.3535 40236TIP3 H285814 2.956 4.214 12.741 -0.8905 -1.5118 -1.1828 40237TIP3 OH285815 4.770 4.599 5.177 -0.1613 -0.1328 0.3419 40237TIP3 H185816 4.695 4.650 5.207 -1.2208 -0.5404 -1.5186 40237TIP3 H285817 4.828 4.597 5.253 -3.3364 -2.4441 2.9841 40238TIP3 OH285818 0.623 6.475 3.825 -0.5153 -0.2530 0.4616 40238TIP3 H185819 0.562 6.544 3.850 0.3195 -0.1076 2.2561 40238TIP3 H285820 0.602 6.457 3.733 -0.2524 2.9174 -0.3432 40239TIP3 OH285821 0.839 10.742 13.914 -0.2571 -0.0641 -0.1917 40239TIP3 H185822 0.816 10.719 14.004 -0.6186 -0.9736 -0.5103 40239TIP3 H285823 0.870 10.661 13.875 1.9138 0.7639 -0.2937 40240TIP3 OH285824 11.820 9.446 9.840 -0.0897 -0.4590 0.0311 40240TIP3 H185825 11.842 9.532 9.875 0.9868 -1.1663 1.1916 40240TIP3 H285826 11.743 9.461 9.786 0.4181 1.3264 -0.2802 40241TIP3 OH285827 9.116 0.233 4.384 0.6638 0.9607 -0.3123 40241TIP3 H185828 9.086 0.249 4.473 0.7253 -3.1095 0.6374 40241TIP3 H285829 9.207 0.206 4.393 0.6314 0.3232 -1.5509 40242TIP3 OH285830 3.738 9.834 4.499 0.2722 0.3177 0.0989 40242TIP3 H185831 3.762 9.766 4.561 0.2212 -0.0617 -0.2953 40242TIP3 H285832 3.812 9.895 4.500 -0.4275 1.1965 1.7399 40243TIP3 OH285833 1.757 4.094 2.875 -0.0627 -0.1433 0.3170 40243TIP3 H185834 1.790 4.074 2.963 -0.7289 -0.4393 0.5092 40243TIP3 H285835 1.664 4.073 2.880 -0.1944 0.2694 -0.3335 40244TIP3 OH285836 10.595 10.503 12.293 -0.0691 -0.0627 -0.5730 40244TIP3 H185837 10.684 10.538 12.295 0.8110 -2.1314 -0.3863 40244TIP3 H285838 10.557 10.528 12.377 0.5720 0.2811 -0.3814 40245TIP3 OH285839 4.787 4.945 3.547 -0.2429 -0.2547 0.3487 40245TIP3 H185840 4.695 4.944 3.574 -0.5041 0.1670 -0.4797 40245TIP3 H285841 4.827 4.872 3.594 -0.9301 -0.2586 0.9497 40246TIP3 OH285842 3.736 10.869 12.790 0.3005 0.2918 -0.0619 40246TIP3 H185843 3.688 10.786 12.782 -2.3023 1.8455 -1.8602 40246TIP3 H285844 3.826 10.845 12.767 -0.5012 -1.9254 -1.2748 40247TIP3 OH285845 10.063 2.017 2.818 -0.1802 0.3302 0.1588 40247TIP3 H185846 10.154 2.040 2.798 -0.0685 0.1427 0.4456 40247TIP3 H285847 10.037 2.081 2.885 -0.2552 0.3712 0.0907 40248TIP3 OH285848 6.905 11.852 2.937 -0.5032 -0.1784 -0.1984 40248TIP3 H185849 6.975 11.809 2.986 0.5134 1.2420 -0.3541 40248TIP3 H285850 6.877 11.787 2.873 -0.6452 -1.4369 1.0887 40249TIP3 OH285851 11.635 7.166 0.710 0.3182 -0.0460 -0.0713 40249TIP3 H185852 11.685 7.134 0.785 0.0388 -0.8849 -0.2236 40249TIP3 H285853 11.551 7.194 0.747 0.8608 1.2965 0.1741 40250TIP3 OH285854 0.562 0.569 9.270 -0.0270 -0.1816 -0.2988 40250TIP3 H185855 0.607 0.541 9.190 -0.6476 -1.1550 -0.3199 40250TIP3 H285856 0.554 0.664 9.261 0.0330 -0.2624 -1.3246 40251TIP3 OH285857 10.127 6.429 5.256 -0.2112 0.0859 -0.6538 40251TIP3 H185858 10.067 6.387 5.195 -1.3140 0.3114 0.2368 40251TIP3 H285859 10.214 6.404 5.225 -0.7400 0.0012 -2.1536 40252TIP3 OH285860 8.102 11.027 10.207 -0.1993 0.8963 0.0668 40252TIP3 H185861 8.030 11.063 10.155 0.2852 0.5994 -0.8376 40252TIP3 H285862 8.114 10.938 10.173 -0.6174 0.2622 1.4738 40253TIP3 OH285863 4.164 10.426 9.569 -0.1400 0.4076 0.4965 40253TIP3 H185864 4.242 10.443 9.621 -1.2084 -0.0068 2.3307 40253TIP3 H285865 4.190 10.444 9.479 1.8038 1.1095 1.1605 40254TIP3 OH285866 6.883 8.484 0.550 -0.6787 -0.1257 0.3302 40254TIP3 H185867 6.805 8.439 0.582 -0.1624 -0.3998 1.2314 40254TIP3 H285868 6.938 8.496 0.628 1.5454 -2.5995 -0.7242 40255TIP3 OH285869 5.400 11.874 11.201 -0.0967 -0.1680 0.4816 40255TIP3 H185870 5.384 11.902 11.111 -1.9309 -0.3181 0.7264 40255TIP3 H285871 5.321 11.828 11.227 1.1877 -1.9112 1.5306 40256TIP3 OH285872 4.057 11.895 12.114 0.6196 -0.0442 0.1081 40256TIP3 H185873 4.009 11.843 12.179 0.5815 1.0108 0.9476 40256TIP3 H285874 4.002 11.972 12.100 2.9801 2.3649 2.8077 40257TIP3 OH285875 11.012 11.663 0.971 -0.0592 0.4624 0.1838 40257TIP3 H185876 11.004 11.736 0.910 -0.7331 1.9949 2.0097 40257TIP3 H285877 10.949 11.682 1.040 0.1786 -1.5547 1.0331 40258TIP3 OH285878 9.278 10.753 4.303 0.1004 -0.1968 0.8018 40258TIP3 H185879 9.260 10.843 4.277 1.2300 0.1867 1.3110 40258TIP3 H285880 9.373 10.744 4.295 0.0138 -1.3076 0.8761 40259TIP3 OH285881 3.996 11.224 9.899 0.3437 0.0072 -0.0618 40259TIP3 H185882 4.075 11.275 9.878 -0.4605 0.5826 -1.9128 40259TIP3 H285883 3.925 11.272 9.857 -0.9906 -0.6286 1.3819 40260TIP3 OH285884 6.138 8.986 1.713 -0.2531 0.7771 0.0197 40260TIP3 H185885 6.171 8.916 1.657 2.1354 2.3529 -0.7023 40260TIP3 H285886 6.107 9.053 1.652 0.0005 1.4512 0.6116 40261TIP3 OH285887 1.299 8.118 13.850 0.5328 -0.4929 -0.3086 40261TIP3 H185888 1.242 8.176 13.902 -0.6110 -0.9896 -0.9623 40261TIP3 H285889 1.305 8.038 13.902 -0.2974 -0.8474 -0.7316 40262TIP3 OH285890 9.599 3.155 3.770 0.6560 -0.0973 0.2233 40262TIP3 H185891 9.649 3.088 3.724 -0.5641 -0.7573 -0.1586 40262TIP3 H285892 9.559 3.208 3.700 -0.7751 -0.7828 0.4968 40263TIP3 OH285893 7.946 6.883 0.469 0.3151 -0.0341 -0.3486 40263TIP3 H185894 7.941 6.947 0.397 2.0142 1.4054 0.7149 40263TIP3 H285895 7.990 6.808 0.430 0.5972 0.4608 -1.0190 40264TIP3 OH285896 5.498 3.922 12.660 0.2106 0.4428 0.3696 40264TIP3 H185897 5.526 3.832 12.645 0.3480 0.7474 -1.3882 40264TIP3 H285898 5.579 3.972 12.666 0.2219 0.2750 3.1368 40265TIP3 OH285899 3.129 9.424 2.273 0.1680 -0.9466 -0.2755 40265TIP3 H185900 3.066 9.424 2.201 -0.9461 0.5393 0.6532 40265TIP3 H285901 3.186 9.499 2.256 0.0048 -0.6860 0.2871 40266TIP3 OH285902 7.976 10.714 2.570 -0.7154 0.1286 -0.1828 40266TIP3 H185903 7.961 10.758 2.653 -0.3367 -4.0456 2.3556 40266TIP3 H285904 7.889 10.697 2.535 -0.9590 -0.2398 0.6033 40267TIP3 OH285905 5.763 8.793 0.844 0.2492 0.5735 0.3200 40267TIP3 H185906 5.761 8.888 0.832 -1.0144 0.3778 -1.4162 40267TIP3 H285907 5.672 8.766 0.835 0.9227 -1.1570 -3.0928 40268TIP3 OH285908 7.233 4.091 12.477 0.8966 -0.5605 -0.4142 40268TIP3 H185909 7.222 4.065 12.385 0.8504 -1.3619 -0.1937 40268TIP3 H285910 7.250 4.185 12.474 0.0452 -0.4201 -1.1875 40269TIP3 OH285911 0.666 3.183 3.713 -0.3735 0.4478 -0.3390 40269TIP3 H185912 0.613 3.260 3.733 1.0364 1.2729 0.3119 40269TIP3 H285913 0.603 3.111 3.710 -1.7513 1.6449 -1.2189 40270TIP3 OH285914 2.474 11.627 2.155 0.1451 -0.2113 -0.0658 40270TIP3 H185915 2.462 11.721 2.169 -2.0173 -0.3580 -0.6335 40270TIP3 H285916 2.457 11.588 2.241 -0.0284 -0.1678 -0.0801 40271TIP3 OH285917 10.299 1.601 10.695 0.3334 -0.6223 0.1110 40271TIP3 H185918 10.365 1.535 10.676 0.3368 -0.7362 0.5162 40271TIP3 H285919 10.219 1.567 10.655 0.1374 -1.2802 1.0442 40272TIP3 OH285920 11.123 6.222 2.319 -0.3096 0.4137 -0.5034 40272TIP3 H185921 11.080 6.153 2.270 2.9094 -1.3993 -1.0272 40272TIP3 H285922 11.176 6.269 2.254 0.4833 0.8955 0.4550 40273TIP3 OH285923 7.240 8.360 3.137 -0.5810 0.3604 -0.0581 40273TIP3 H185924 7.272 8.447 3.112 0.2385 0.1170 0.1186 40273TIP3 H285925 7.177 8.377 3.207 1.3107 0.6758 1.6325 40274TIP3 OH285926 10.118 10.944 4.504 -0.0227 -0.1149 -0.1354 40274TIP3 H185927 10.088 10.882 4.570 2.6721 -0.3977 0.9500 40274TIP3 H285928 10.213 10.936 4.505 0.3608 2.9326 -1.0307 40275TIP3 OH285929 9.236 5.333 11.582 0.7885 0.6826 -0.1385 40275TIP3 H185930 9.147 5.298 11.592 1.1793 -0.5271 -0.7112 40275TIP3 H285931 9.261 5.309 11.492 1.7688 0.8335 0.0850 40276TIP3 OH285932 8.407 4.986 12.851 -0.2570 -0.1637 -0.7028 40276TIP3 H185933 8.405 4.920 12.921 1.2897 0.4303 -0.0305 40276TIP3 H285934 8.483 4.961 12.798 3.3501 3.3681 2.1206 40277TIP3 OH285935 2.977 1.578 10.375 0.3428 0.2284 -0.2447 40277TIP3 H185936 2.975 1.646 10.442 -1.4097 -0.6172 0.6321 40277TIP3 H285937 2.993 1.625 10.293 1.5772 1.3876 0.6340 40278TIP3 OH285938 0.780 7.559 3.783 0.5123 -0.4788 0.2352 40278TIP3 H185939 0.773 7.615 3.860 0.4288 0.7053 -0.6129 40278TIP3 H285940 0.872 7.563 3.759 0.1320 1.1550 -1.1444 40279TIP3 OH285941 0.483 2.936 3.712 -0.2326 0.6082 0.2257 40279TIP3 H185942 0.465 2.921 3.619 0.7641 0.3066 0.0724 40279TIP3 H285943 0.477 2.849 3.752 1.5921 0.3628 0.0311 40280TIP3 OH285944 9.163 1.027 1.245 -0.0259 0.0463 -0.2466 40280TIP3 H185945 9.124 1.086 1.309 -2.8247 1.6203 -3.0782 40280TIP3 H285946 9.095 0.962 1.228 0.5314 -0.2057 -1.7002 40281TIP3 OH285947 4.804 7.131 11.712 0.1477 -0.0166 -0.0872 40281TIP3 H185948 4.868 7.201 11.699 1.4520 -0.7221 1.9681 40281TIP3 H285949 4.791 7.094 11.625 2.7366 0.0410 -0.5947 40282TIP3 OH285950 4.636 11.217 11.003 -0.1231 0.2846 -0.2965 40282TIP3 H185951 4.549 11.252 10.984 -1.4194 -1.5331 1.7830 40282TIP3 H285952 4.678 11.207 10.917 -2.5021 -0.0395 -1.4885 40283TIP3 OH285953 9.671 4.711 1.135 0.2459 0.4656 -0.2497 40283TIP3 H185954 9.594 4.697 1.190 1.7958 -0.5855 1.8368 40283TIP3 H285955 9.734 4.754 1.194 2.2354 -1.3230 -0.9607 40284TIP3 OH285956 9.011 2.235 4.128 -0.5017 -0.5053 -1.0868 40284TIP3 H185957 9.103 2.263 4.126 -0.6183 -0.1519 -1.4054 40284TIP3 H285958 9.007 2.173 4.202 0.5101 -2.3145 -2.4546 40285TIP3 OH285959 7.600 3.923 14.106 0.3391 -0.4947 -0.3387 40285TIP3 H185960 7.528 3.860 14.102 -0.5988 0.6147 -1.2529 40285TIP3 H285961 7.558 4.008 14.107 1.5229 0.1762 2.2401 40286TIP3 OH285962 7.414 9.655 0.446 0.3561 -0.9425 -0.0488 40286TIP3 H185963 7.411 9.735 0.393 2.2167 -0.3463 0.6705 40286TIP3 H285964 7.322 9.633 0.462 -0.2133 0.1216 -1.6191 40287TIP3 OH285965 11.894 3.745 10.686 0.5595 0.8567 -0.0856 40287TIP3 H185966 11.860 3.822 10.731 1.0480 0.1306 1.6113 40287TIP3 H285967 11.965 3.713 10.743 1.0552 -0.2436 -1.2672 40288TIP3 OH285968 4.476 4.007 0.053 0.0275 0.6957 -0.0027 40288TIP3 H185969 4.459 4.022 0.146 1.0786 0.9633 0.1632 40288TIP3 H285970 4.558 4.054 0.036 1.0070 -1.1033 -0.5485 40289TIP3 OH285971 6.416 3.445 2.978 -0.0304 0.6166 -0.3179 40289TIP3 H185972 6.505 3.443 2.944 0.1716 1.7026 0.0936 40289TIP3 H285973 6.364 3.483 2.907 -0.5538 -1.8330 -1.3136 40290TIP3 OH285974 11.320 5.499 0.011 -0.5231 -0.1986 0.1018 40290TIP3 H185975 11.251 5.538 14.189 -0.3466 0.3530 0.2639 40290TIP3 H285976 11.402 5.524 14.201 -0.4206 -1.1852 -0.3086 40291TIP3 OH285977 8.481 8.023 10.920 0.0167 -0.5501 0.4364 40291TIP3 H185978 8.402 7.988 10.879 0.2441 -1.3233 0.6445 40291TIP3 H285979 8.541 7.949 10.923 0.9875 0.1985 -0.3043 40292TIP3 OH285980 2.602 4.024 11.292 0.2022 0.2781 -0.2108 40292TIP3 H185981 2.623 4.079 11.368 2.5282 -1.5491 0.6105 40292TIP3 H285982 2.507 4.021 11.290 0.0583 1.8446 1.5316 40293TIP3 OH285983 9.258 7.811 11.547 -0.8509 0.5466 -0.5397 40293TIP3 H185984 9.344 7.793 11.508 0.8505 -0.5559 3.2484 40293TIP3 H285985 9.253 7.906 11.551 -0.6565 0.6693 -2.3563 40294TIP3 OH285986 3.894 1.895 13.372 0.5959 0.4325 0.5019 40294TIP3 H185987 3.879 1.942 13.290 -0.3428 -1.6799 -0.5912 40294TIP3 H285988 3.990 1.885 13.376 0.6730 0.8179 -0.1756 40295TIP3 OH285989 0.605 7.109 13.779 0.1380 0.0203 0.1363 40295TIP3 H185990 0.523 7.074 13.743 -0.7309 2.1040 -0.0918 40295TIP3 H285991 0.605 7.081 13.870 0.2752 -1.8205 -0.3925 40296TIP3 OH285992 2.868 3.585 1.819 0.8435 0.3796 -0.1187 40296TIP3 H185993 2.935 3.652 1.832 0.9310 0.4547 -0.8688 40296TIP3 H285994 2.904 3.507 1.861 1.5035 0.3673 -0.6661 40297TIP3 OH285995 5.901 5.854 13.659 -0.2035 0.3387 0.0285 40297TIP3 H185996 5.810 5.834 13.678 0.5388 -1.2037 2.3132 40297TIP3 H285997 5.936 5.773 13.622 0.0370 1.2774 -1.9814 40298TIP3 OH285998 3.638 1.621 5.244 -0.1238 0.0617 0.0037 40298TIP3 H185999 3.635 1.572 5.326 0.2249 -0.4166 -0.2593 40298TIP3 H286000 3.555 1.599 5.200 -0.7454 1.0757 0.6408 40299TIP3 OH286001 10.185 10.677 1.423 0.3435 0.4039 0.0355 40299TIP3 H186002 10.238 10.668 1.502 -0.7795 -2.5146 0.5947 40299TIP3 H286003 10.240 10.640 1.353 0.1992 0.1690 0.0447 40300TIP3 OH286004 9.504 11.293 11.330 0.3629 -0.3473 -0.3000 40300TIP3 H186005 9.491 11.227 11.398 -1.2130 1.2262 1.0308 40300TIP3 H286006 9.417 11.305 11.292 0.2489 2.0144 0.5509 40301TIP3 OH286007 11.850 2.443 3.203 0.3397 0.0785 -0.4989 40301TIP3 H186008 11.928 2.489 3.171 1.1843 -0.8760 0.1290 40301TIP3 H286009 11.878 2.405 3.287 -0.5686 -0.9168 -0.6356 40302TIP3 OH286010 4.061 0.786 9.857 0.1484 0.0978 0.3400 40302TIP3 H186011 4.155 0.802 9.857 0.6210 -2.1867 2.2004 40302TIP3 H286012 4.029 0.826 9.938 -0.0567 -1.0500 0.8453 40303TIP3 OH286013 2.789 3.934 1.994 0.4419 0.5833 -0.0530 40303TIP3 H186014 2.769 3.932 1.900 1.0794 -0.7524 -0.1829 40303TIP3 H286015 2.834 4.018 2.006 -0.1160 1.0083 -0.8329 40304TIP3 OH286016 4.595 1.868 4.454 -0.4504 0.2521 -0.0622 40304TIP3 H186017 4.597 1.855 4.549 -1.6561 -1.5140 -0.2397 40304TIP3 H286018 4.680 1.836 4.424 -0.7711 -0.9269 0.2439 40305TIP3 OH286019 9.502 6.392 10.701 0.8815 -0.6720 0.3609 40305TIP3 H186020 9.583 6.440 10.716 0.4888 -0.4065 1.7255 40305TIP3 H286021 9.434 6.447 10.738 -0.1600 -0.1444 -2.1463 40306TIP3 OH286022 2.142 7.808 13.533 -0.5225 -0.1380 -0.0250 40306TIP3 H186023 2.145 7.796 13.628 -0.6136 0.3588 0.0394 40306TIP3 H286024 2.060 7.855 13.518 -0.2777 0.1991 -0.3041 40307TIP3 OH286025 6.576 4.202 10.539 -0.1536 -0.4340 0.1249 40307TIP3 H186026 6.518 4.187 10.464 1.7855 -1.0708 -1.3142 40307TIP3 H286027 6.598 4.295 10.534 -1.1939 -0.1338 0.8189 40308TIP3 OH286028 5.978 2.398 4.805 -0.4539 0.6024 0.0853 40308TIP3 H186029 5.921 2.467 4.837 -0.2544 0.5164 0.6421 40308TIP3 H286030 5.969 2.328 4.870 2.1779 1.5297 1.6026 40309TIP3 OH286031 8.106 4.048 0.538 0.7473 0.1256 -0.3173 40309TIP3 H186032 8.061 4.022 0.457 -0.0445 0.9669 -0.1606 40309TIP3 H286033 8.090 4.142 0.545 2.1761 0.3629 -0.0186 40310TIP3 OH286034 1.782 0.409 12.905 -0.0379 -0.5790 0.0781 40310TIP3 H186035 1.766 0.477 12.971 1.4360 -1.3420 1.3000 40310TIP3 H286036 1.733 0.334 12.937 0.3753 -0.8339 0.1276 40311TIP3 OH286037 9.256 5.611 13.381 0.2016 -0.4037 0.2241 40311TIP3 H186038 9.265 5.611 13.476 -1.0621 0.6473 0.3594 40311TIP3 H286039 9.263 5.519 13.356 0.2200 -0.7157 1.3523 40312TIP3 OH286040 3.686 10.588 12.223 -0.3156 -0.5586 0.4557 40312TIP3 H186041 3.597 10.621 12.240 0.2548 1.9794 -1.0876 40312TIP3 H286042 3.710 10.544 12.305 -1.8306 1.4465 2.1059 40313TIP3 OH286043 4.608 5.504 12.826 0.9540 0.2261 -0.4073 40313TIP3 H186044 4.607 5.512 12.921 1.5556 -0.9807 -0.2867 40313TIP3 H286045 4.628 5.412 12.809 -0.2350 0.1600 -1.7004 40314TIP3 OH286046 9.764 8.546 4.853 -0.2119 0.9406 0.7077 40314TIP3 H186047 9.705 8.608 4.811 -1.7471 0.4418 2.0183 40314TIP3 H286048 9.810 8.597 4.919 0.3893 1.1856 0.1202 40315TIP3 OH286049 4.191 0.871 13.927 -0.1549 0.3624 0.1241 40315TIP3 H186050 4.266 0.925 13.951 0.2980 0.0049 -0.4582 40315TIP3 H286051 4.222 0.781 13.938 -1.0900 0.2069 1.6608 40316TIP3 OH286052 11.723 6.960 2.370 -0.4587 -0.1985 -0.2041 40316TIP3 H186053 11.816 6.943 2.387 -0.3024 0.8986 0.1090 40316TIP3 H286054 11.687 6.875 2.346 0.6749 -0.5954 -0.5503 40317TIP3 OH286055 0.648 7.625 9.256 -0.6683 0.7149 -0.1394 40317TIP3 H186056 0.644 7.701 9.315 -1.4589 2.6354 -2.5001 40317TIP3 H286057 0.661 7.663 9.169 1.2620 -2.0347 -1.1834 40318TIP3 OH286058 10.815 5.561 2.925 -0.4871 0.1259 0.4297 40318TIP3 H186059 10.889 5.518 2.968 -0.4781 -0.5417 -0.2484 40318TIP3 H286060 10.752 5.577 2.995 0.4873 1.1497 1.1154 40319TIP3 OH286061 0.330 4.226 9.369 0.7115 -0.8052 -0.2211 40319TIP3 H186062 0.294 4.163 9.432 3.6056 -2.1664 0.2306 40319TIP3 H286063 0.266 4.227 9.298 -0.7759 -2.1457 1.0041 40320TIP3 OH286064 10.580 0.709 3.345 -0.3344 -0.6649 0.5897 40320TIP3 H186065 10.486 0.704 3.363 -0.2538 -1.4090 0.8143 40320TIP3 H286066 10.609 0.618 3.341 -0.5957 -0.8152 -4.5256 40321TIP3 OH286067 2.144 0.664 0.757 -0.2346 0.6096 0.1406 40321TIP3 H186068 2.083 0.708 0.816 0.3117 -1.4253 2.3211 40321TIP3 H286069 2.231 0.696 0.784 0.0492 -0.6396 0.7620 40322TIP3 OH286070 0.894 8.763 3.846 -0.6012 -0.1782 0.2422 40322TIP3 H186071 0.812 8.764 3.796 -1.2269 -0.1384 1.2496 40322TIP3 H286072 0.886 8.837 3.907 0.9127 0.8870 -0.7631 40323TIP3 OH286073 10.992 5.887 2.259 -0.2475 -0.3603 0.1629 40323TIP3 H186074 10.976 5.906 2.167 -0.7503 0.4111 0.3923 40323TIP3 H286075 10.910 5.848 2.290 -0.0961 -0.5790 0.2867 40324TIP3 OH286076 0.581 5.274 10.765 -0.2676 0.7077 -0.7584 40324TIP3 H186077 0.672 5.299 10.749 -0.4993 1.6535 -0.6582 40324TIP3 H286078 0.572 5.188 10.723 1.1879 -0.3048 0.8199 40325TIP3 OH286079 4.346 0.209 11.625 -0.3965 -0.4845 0.5432 40325TIP3 H186080 4.411 0.272 11.656 -1.0659 0.3195 0.3530 40325TIP3 H286081 4.331 0.233 11.534 -0.5607 -1.0117 0.4268 40326TIP3 OH286082 7.768 4.227 12.458 -0.0345 -0.0208 -0.0634 40326TIP3 H186083 7.697 4.209 12.396 0.0049 1.4966 -0.6000 40326TIP3 H286084 7.724 4.248 12.540 -0.0674 -3.1787 0.8446 40327TIP3 OH286085 11.857 10.720 2.875 -0.3499 1.3476 0.0612 40327TIP3 H186086 11.887 10.640 2.831 -0.5418 1.8050 -0.9320 40327TIP3 H286087 11.911 10.726 2.954 -2.4355 -1.4581 1.8973 40328TIP3 OH286088 10.348 2.432 11.508 -0.3458 0.1530 0.2231 40328TIP3 H186089 10.364 2.339 11.494 2.0313 0.6587 -0.9068 40328TIP3 H286090 10.435 2.473 11.504 -1.2556 2.3743 1.1819 40329TIP3 OH286091 2.974 0.140 4.238 -0.1369 0.4068 0.3136 40329TIP3 H186092 2.925 0.075 4.289 -0.0039 0.3635 0.3854 40329TIP3 H286093 2.930 0.223 4.256 0.9046 0.6611 1.7804 40330TIP3 OH286094 0.335 5.745 5.348 -0.1123 -0.6684 0.2232 40330TIP3 H186095 0.304 5.832 5.325 1.1039 -0.3889 -0.4689 40330TIP3 H286096 0.279 5.717 5.420 -0.8408 0.4748 0.1169 40331TIP3 OH286097 2.886 10.454 4.778 -0.2736 -0.1309 0.5879 40331TIP3 H186098 2.799 10.433 4.742 0.1143 -0.4166 -0.2050 40331TIP3 H286099 2.883 10.419 4.867 -0.4605 -1.5208 0.0667 40332TIP3 OH286100 12.232 2.219 10.327 0.4568 -0.9316 0.6345 40332TIP3 H186101 0.011 2.144 10.282 -1.5187 -1.2754 -0.7020 40332TIP3 H286102 0.041 2.283 10.333 1.2404 -1.4482 -1.7064 40333TIP3 OH286103 8.673 1.902 13.444 -0.6376 -0.0819 -0.4711 40333TIP3 H186104 8.745 1.839 13.447 -1.2418 -0.7936 2.1378 40333TIP3 H286105 8.594 1.849 13.455 -1.3911 0.8954 -0.9595 40334TIP3 OH286106 7.124 9.346 0.560 -0.0717 0.4400 -0.1670 40334TIP3 H186107 7.155 9.435 0.541 0.5902 0.0894 -0.7979 40334TIP3 H286108 7.081 9.319 0.479 -1.7438 0.7708 0.5634 40335TIP3 OH286109 1.451 4.735 0.140 -0.6519 -0.1791 0.0071 40335TIP3 H186110 1.426 4.707 0.052 -0.8434 1.6436 -0.5391 40335TIP3 H286111 1.534 4.780 0.128 0.1217 -1.2557 1.0163 40336TIP3 OH286112 4.327 10.992 9.302 -0.6648 -0.0468 -0.7640 40336TIP3 H186113 4.352 10.997 9.394 -2.5801 -1.6512 -0.0939 40336TIP3 H286114 4.394 10.937 9.262 -1.7234 -2.3853 0.5039 40337TIP3 OH286115 7.766 0.207 13.846 0.5672 0.2653 -0.2378 40337TIP3 H186116 7.849 0.185 13.889 0.8775 0.4284 -0.7445 40337TIP3 H286117 7.786 0.286 13.795 -0.0842 0.7146 0.1945 40338TIP3 OH286118 5.846 9.692 13.182 -0.2374 0.0547 0.4884 40338TIP3 H186119 5.833 9.777 13.138 0.2539 0.2893 0.8003 40338TIP3 H286120 5.891 9.638 13.117 0.3333 0.3467 0.6426 40339TIP3 OH286121 0.318 9.259 3.910 0.5185 -0.2192 0.3619 40339TIP3 H186122 0.352 9.323 3.972 -0.6284 0.1325 0.6568 40339TIP3 H286123 0.227 9.247 3.936 -0.0249 0.0225 -1.3225 40340TIP3 OH286124 6.597 0.017 2.524 0.0434 -0.1528 0.3831 40340TIP3 H186125 6.523 0.056 2.478 1.7656 -0.9333 -3.4429 40340TIP3 H286126 6.633 0.088 2.577 -3.1038 0.3353 2.0757 40341TIP3 OH286127 0.371 10.401 4.735 0.2597 0.2217 -0.2177 40341TIP3 H186128 0.331 10.315 4.748 1.9436 -0.4283 1.0268 40341TIP3 H286129 0.440 10.406 4.801 -0.4529 2.9821 0.4393 40342TIP3 OH286130 1.284 3.564 12.499 -0.5093 0.3679 0.1912 40342TIP3 H186131 1.366 3.520 12.519 -0.2939 0.4660 -0.4716 40342TIP3 H286132 1.304 3.622 12.425 -0.9320 1.1301 0.6542 40343TIP3 OH286133 11.502 3.720 9.053 0.1494 0.4551 -0.3668 40343TIP3 H186134 11.542 3.752 8.971 -1.0018 0.6560 -0.8775 40343TIP3 H286135 11.469 3.799 9.095 0.0491 0.2616 -0.0826 40344TIP3 OH286136 11.732 1.757 12.888 0.3734 0.0882 -0.2837 40344TIP3 H186137 11.768 1.770 12.800 -0.3746 1.1056 -0.4567 40344TIP3 H286138 11.781 1.818 12.943 0.3960 -0.0852 -0.1097 40345TIP3 OH286139 3.988 7.812 13.274 0.4377 -0.2904 -0.2143 40345TIP3 H186140 3.909 7.774 13.235 -0.7667 1.0496 0.8289 40345TIP3 H286141 4.028 7.740 13.322 -0.6065 -0.7910 -0.0684 40346TIP3 OH286142 10.073 7.883 10.096 -0.3150 0.7470 -0.4716 40346TIP3 H186143 10.050 7.961 10.047 -1.0312 0.3760 -0.7465 40346TIP3 H286144 10.001 7.822 10.079 0.0016 0.1965 0.1062 40347TIP3 OH286145 11.632 2.076 3.779 0.3026 -0.3633 0.0549 40347TIP3 H186146 11.543 2.085 3.812 0.4569 1.1811 0.1419 40347TIP3 H286147 11.686 2.064 3.857 0.2617 -0.4158 0.0748 40348TIP3 OH286148 12.192 6.611 13.539 0.6080 0.1652 0.2006 40348TIP3 H186149 12.246 6.666 13.482 -0.1105 0.8398 0.1417 40348TIP3 H286150 12.103 6.643 13.524 0.0596 -1.5863 -0.4640 40349TIP3 OH286151 5.229 4.159 1.447 -0.1921 0.1067 0.1588 40349TIP3 H186152 5.145 4.200 1.423 0.7076 1.9509 -0.0447 40349TIP3 H286153 5.295 4.219 1.413 1.1969 -0.4640 1.7048 40350TIP3 OH286154 10.218 5.100 11.852 0.2900 0.1561 0.3254 40350TIP3 H186155 10.244 5.187 11.822 -1.2749 0.0842 -1.4333 40350TIP3 H286156 10.300 5.059 11.881 2.0359 0.4140 -3.5697 40351TIP3 OH286157 5.228 4.265 4.380 -0.1410 0.0395 -0.0423 40351TIP3 H186158 5.249 4.353 4.349 -0.8960 -0.5264 -2.4152 40351TIP3 H286159 5.154 4.277 4.439 -0.8865 0.9583 -1.1149 40352TIP3 OH286160 6.984 10.687 12.573 -0.2143 -0.5270 -1.3965 40352TIP3 H186161 6.919 10.634 12.621 -0.2724 1.0545 0.4086 40352TIP3 H286162 7.068 10.646 12.594 -0.3224 -0.3686 -0.5862 40353TIP3 OH286163 7.033 11.066 3.511 0.1245 0.3190 -0.7984 40353TIP3 H186164 7.123 11.085 3.537 0.4714 -0.7462 -1.1835 40353TIP3 H286165 6.979 11.107 3.579 0.9651 -1.8475 1.2997 40354TIP3 OH286166 0.051 2.012 2.688 -0.2591 -0.0857 -0.5205 40354TIP3 H186167 0.029 2.092 2.639 0.8577 0.6857 0.1838 40354TIP3 H286168 0.133 2.034 2.733 -1.1864 -0.7741 1.6131 40355TIP3 OH286169 5.503 9.316 14.127 -0.3727 -0.0134 0.2388 40355TIP3 H186170 5.567 9.292 14.061 0.7971 -0.0087 1.3384 40355TIP3 H286171 5.430 9.353 14.078 0.1584 -0.6819 -1.0848 40356TIP3 OH286172 4.805 8.995 3.271 0.1521 0.2555 0.0945 40356TIP3 H186173 4.797 8.982 3.366 -0.3349 0.4904 0.0907 40356TIP3 H286174 4.878 9.055 3.261 1.3866 -1.1676 0.2116 40357TIP3 OH286175 0.117 11.332 1.438 0.0742 0.0553 0.0928 40357TIP3 H186176 0.174 11.296 1.370 -1.0585 0.3307 -1.0536 40357TIP3 H286177 0.165 11.318 1.520 1.9093 0.5783 -0.8329 40358TIP3 OH286178 3.378 6.914 14.148 -0.0117 0.7271 0.1240 40358TIP3 H186179 3.402 7.003 14.170 2.2695 0.1409 0.2836 40358TIP3 H286180 3.426 6.896 14.067 -0.8766 -0.1832 -0.2069 40359TIP3 OH286181 4.115 8.927 3.888 1.0271 -0.0443 -0.5494 40359TIP3 H186182 4.070 8.951 3.808 1.9316 -2.3401 -1.8608 40359TIP3 H286183 4.045 8.910 3.951 0.1343 -0.8130 -1.7001 40360TIP3 OH286184 7.963 11.422 1.135 0.1994 0.0401 0.4107 40360TIP3 H186185 7.950 11.370 1.056 0.1632 1.0161 -0.2289 40360TIP3 H286186 7.895 11.489 1.133 0.0169 -0.0844 1.4201 40361TIP3 OH286187 1.651 4.348 13.311 0.2940 -0.0690 0.2972 40361TIP3 H186188 1.742 4.322 13.323 0.1874 0.2067 1.9923 40361TIP3 H286189 1.655 4.431 13.263 0.8877 -0.4305 -0.2847 40362TIP3 OH286190 4.839 11.708 10.339 0.1412 0.4036 0.0991 40362TIP3 H186191 4.876 11.620 10.340 0.3822 0.5050 -0.0138 40362TIP3 H286192 4.756 11.698 10.292 0.6353 0.4215 -0.7867 40363TIP3 OH286193 6.978 11.113 3.237 -0.0961 0.1033 0.1456 40363TIP3 H186194 6.983 11.090 3.330 -0.1024 -0.5397 -0.0046 40363TIP3 H286195 6.888 11.146 3.226 -0.4482 -0.8120 0.1645 40364TIP3 OH286196 3.082 1.168 5.118 -0.1436 0.6147 0.0706 40364TIP3 H186197 3.012 1.149 5.180 -1.0526 0.6141 -0.9211 40364TIP3 H286198 3.049 1.244 5.069 0.9522 1.1804 0.1903 40365TIP3 OH286199 11.611 8.484 11.586 0.6354 0.5695 -0.0629 40365TIP3 H186200 11.538 8.430 11.557 0.6183 0.0717 0.8753 40365TIP3 H286201 11.571 8.561 11.627 0.6378 0.3872 0.2835 40366TIP3 OH286202 7.655 3.045 12.281 -0.4634 0.2035 -0.4097 40366TIP3 H186203 7.660 2.976 12.214 0.2481 0.2533 -0.4229 40366TIP3 H286204 7.645 3.126 12.231 -0.7401 0.1619 -0.4205 40367TIP3 OH286205 7.780 2.269 11.158 -0.3703 0.3518 -0.2595 40367TIP3 H186206 7.835 2.347 11.159 -0.3477 0.4309 3.0319 40367TIP3 H286207 7.842 2.196 11.147 -0.1574 0.6523 -1.1338 40368TIP3 OH286208 0.241 5.004 0.498 -0.1857 0.3072 -0.1454 40368TIP3 H186209 0.213 5.012 0.407 2.9828 -0.3096 -1.3107 40368TIP3 H286210 0.231 4.912 0.519 0.6722 0.1202 -0.5024 40369TIP3 OH286211 12.030 2.350 4.203 0.3734 -0.0107 -0.2562 40369TIP3 H186212 11.988 2.424 4.248 -0.9016 0.7280 -2.5193 40369TIP3 H286213 11.986 2.273 4.238 -0.5615 0.5388 -0.1977 40370TIP3 OH286214 10.982 9.488 2.619 -0.3282 0.1066 0.0684 40370TIP3 H186215 11.044 9.428 2.578 -1.2602 0.0613 -1.3311 40370TIP3 H286216 10.932 9.433 2.680 0.0441 -0.1453 0.1509 40371TIP3 OH286217 4.945 0.152 12.974 -0.2032 0.2738 0.0564 40371TIP3 H186218 4.924 0.093 13.046 -0.5881 0.4858 0.1207 40371TIP3 H286219 4.970 0.093 12.902 0.0128 0.0581 0.3049 40372TIP3 OH286220 8.394 3.306 4.713 0.1463 0.0620 0.5606 40372TIP3 H186221 8.441 3.247 4.655 0.2989 -1.3171 2.0148 40372TIP3 H286222 8.309 3.265 4.725 0.8947 -0.9661 3.0678 40373TIP3 OH286223 7.071 3.749 10.318 -0.2903 -0.4613 0.3420 40373TIP3 H186224 7.157 3.786 10.300 -0.6536 -1.1044 -3.8053 40373TIP3 H286225 7.080 3.704 10.402 2.6841 1.3786 1.1446 40374TIP3 OH286226 9.373 0.403 13.555 -0.0335 0.1540 -0.1205 40374TIP3 H186227 9.434 0.476 13.539 -0.7159 0.5563 -0.9929 40374TIP3 H286228 9.311 0.437 13.619 -1.1401 0.8412 -1.5010 40375TIP3 OH286229 7.663 10.840 13.730 0.2953 0.0726 -0.6626 40375TIP3 H186230 7.602 10.814 13.799 3.0817 -0.1393 1.9677 40375TIP3 H286231 7.621 10.813 13.649 -2.7325 -0.6706 0.9963 40376TIP3 OH286232 7.921 0.280 3.350 0.2802 0.1616 -0.1736 40376TIP3 H186233 7.915 0.222 3.426 1.0209 0.2139 -0.0609 40376TIP3 H286234 7.899 0.366 3.383 0.5305 0.1711 -0.0249 40377TIP3 OH286235 10.663 8.490 0.700 -0.3760 -0.0012 0.2959 40377TIP3 H186236 10.590 8.526 0.649 -0.0950 1.0289 0.5988 40377TIP3 H286237 10.630 8.407 0.734 -0.7202 -0.5034 -1.1942 40378TIP3 OH286238 1.094 11.708 4.462 0.2763 -0.1674 -0.2592 40378TIP3 H186239 1.171 11.671 4.506 1.0689 3.1209 1.3918 40378TIP3 H286240 1.045 11.752 4.531 -1.5626 0.3391 -1.7934 40379TIP3 OH286241 7.922 9.326 1.715 0.1296 0.8147 -0.1815 40379TIP3 H186242 7.936 9.258 1.649 5.6256 -0.6545 1.9205 40379TIP3 H286243 7.968 9.403 1.679 -0.6049 1.3990 0.1186 40380TIP3 OH286244 1.182 8.886 4.782 0.0086 0.5180 0.6654 40380TIP3 H186245 1.182 8.943 4.859 0.7178 3.6744 -1.4742 40380TIP3 H286246 1.090 8.861 4.771 0.0031 -0.6702 2.9101 40381TIP3 OH286247 7.399 11.026 4.086 -0.2285 0.7203 -0.0936 40381TIP3 H186248 7.470 11.029 4.022 0.3985 1.0959 0.6034 40381TIP3 H286249 7.325 10.989 4.038 0.7984 -0.9545 -0.5013 40382TIP3 OH286250 1.612 1.934 1.050 0.1717 1.0851 -0.2619 40382TIP3 H186251 1.585 1.875 0.980 -0.6919 0.2458 0.7458 40382TIP3 H286252 1.535 1.989 1.066 0.4659 1.4756 -0.1594 40383TIP3 OH286253 0.721 8.752 13.445 0.3297 -0.2674 0.1372 40383TIP3 H186254 0.795 8.713 13.398 -0.7704 1.0281 -2.9462 40383TIP3 H286255 0.644 8.715 13.402 -0.7381 2.0027 -0.0038 40384TIP3 OH286256 4.486 0.370 0.582 -0.3251 -0.3580 0.0329 40384TIP3 H186257 4.548 0.298 0.569 1.1004 1.2159 -2.8499 40384TIP3 H286258 4.521 0.418 0.657 0.5200 -0.9042 0.0055 40385TIP3 OH286259 5.957 6.325 0.525 0.6607 0.3064 -0.0107 40385TIP3 H186260 6.031 6.295 0.578 0.5545 -2.0294 -1.0610 40385TIP3 H286261 5.984 6.311 0.434 -0.5742 0.6266 -0.4541 40386TIP3 OH286262 8.734 0.250 5.498 -0.5614 -0.4993 1.0029 40386TIP3 H186263 8.762 0.163 5.472 1.6922 0.0303 1.4118 40386TIP3 H286264 8.684 0.237 5.578 2.6594 -1.2560 3.0790 40387TIP3 OH286265 1.425 9.472 4.240 0.3973 0.4263 -0.1046 40387TIP3 H186266 1.375 9.526 4.179 -1.2858 1.7677 2.2923 40387TIP3 H286267 1.515 9.505 4.233 0.4441 -0.0347 -2.3707 40388TIP3 OH286268 1.595 1.627 3.874 0.0320 -0.1512 -0.4016 40388TIP3 H186269 1.639 1.691 3.928 1.6236 -2.8928 1.8442 40388TIP3 H286270 1.513 1.608 3.920 0.5475 -1.1751 0.1412 40389TIP3 OH286271 3.700 3.589 1.038 -0.2908 -1.1880 -0.2662 40389TIP3 H186272 3.639 3.621 1.104 0.9063 2.0179 -0.5147 40389TIP3 H286273 3.693 3.494 1.041 -0.0476 -1.2654 4.7050 40390TIP3 OH286274 9.399 8.553 9.781 -0.0959 0.2561 0.5014 40390TIP3 H186275 9.450 8.485 9.738 2.3413 1.4831 1.2973 40390TIP3 H286276 9.366 8.512 9.861 1.6626 0.0576 1.1621 40391TIP3 OH286277 2.901 8.827 1.314 -0.7953 0.1322 -0.1975 40391TIP3 H186278 2.844 8.785 1.378 -0.4987 -3.9399 -2.2670 40391TIP3 H286279 2.875 8.788 1.230 1.2040 2.5077 -2.0717 40392TIP3 OH286280 12.225 5.647 5.782 0.4058 0.5345 0.1744 40392TIP3 H186281 12.184 5.635 5.868 0.6871 2.0018 0.5371 40392TIP3 H286282 0.002 5.734 5.786 1.8644 -0.0182 -0.8629 40393TIP3 OH286283 8.797 8.526 10.736 -0.4214 -0.0887 -0.3757 40393TIP3 H186284 8.737 8.586 10.779 0.4106 1.2212 -0.9761 40393TIP3 H286285 8.818 8.461 10.803 -0.6547 0.7966 0.5809 40394TIP3 OH286286 5.041 0.135 4.596 0.0113 0.3942 -1.1014 40394TIP3 H186287 5.050 0.215 4.648 -1.4241 -0.4915 0.6423 40394TIP3 H286288 5.130 0.114 4.568 0.7155 1.4790 0.1797 40395TIP3 OH286289 6.185 1.369 11.599 1.0192 -0.1631 -0.7984 40395TIP3 H186290 6.141 1.442 11.556 -0.0919 -0.3170 0.0403 40395TIP3 H286291 6.263 1.408 11.639 0.5032 0.5308 -0.4667 40396TIP3 OH286292 11.973 0.641 1.685 0.3169 0.3202 -0.0066 40396TIP3 H186293 11.962 0.727 1.724 -1.9402 -0.5430 1.4761 40396TIP3 H286294 11.984 0.582 1.759 0.1430 -0.8711 -0.8903 40397TIP3 OH286295 8.340 4.939 4.785 0.0637 0.5691 -0.3653 40397TIP3 H186296 8.288 4.876 4.835 -1.1717 1.3502 -0.6229 40397TIP3 H286297 8.427 4.900 4.780 -0.6569 -1.1013 -0.4804 40398TIP3 OH286298 6.445 4.052 3.332 -0.0808 0.3773 0.1145 40398TIP3 H186299 6.412 3.962 3.324 -1.9846 1.0551 -0.0279 40398TIP3 H286300 6.519 4.044 3.392 -1.0888 -1.0887 1.2431 40399TIP3 OH286301 12.076 6.527 10.218 -0.4989 -0.4897 0.1034 40399TIP3 H186302 12.054 6.435 10.231 -0.0102 -0.8001 -1.1022 40399TIP3 H286303 12.160 6.525 10.171 -0.4844 0.5724 0.0548 40400TIP3 OH286304 12.050 6.974 13.168 0.3345 -0.1856 0.2197 40400TIP3 H186305 11.962 6.935 13.172 -0.2259 1.0395 0.4947 40400TIP3 H286306 12.034 7.068 13.170 1.4299 0.2375 -3.4750 40401TIP3 OH286307 3.359 7.369 1.241 0.0386 0.1233 0.1119 40401TIP3 H186308 3.453 7.350 1.236 0.2429 0.8222 1.0852 40401TIP3 H286309 3.340 7.371 1.334 -1.0490 -0.4540 -0.0858 40402TIP3 OH286310 11.863 8.976 4.332 0.4514 0.5517 0.0567 40402TIP3 H186311 11.955 8.958 4.311 0.0466 -1.0530 -0.4682 40402TIP3 H286312 11.836 9.042 4.268 0.4642 -1.0803 -1.7049 40403TIP3 OH286313 4.761 6.680 10.732 -0.2764 0.3050 -0.7261 40403TIP3 H186314 4.749 6.775 10.739 -0.2070 0.2754 -0.1573 40403TIP3 H286315 4.673 6.645 10.728 -0.3379 0.3124 0.2963 40404TIP3 OH286316 0.768 11.388 11.345 0.4352 -0.0155 -0.1576 40404TIP3 H186317 0.761 11.418 11.435 -1.1645 0.5194 -0.4278 40404TIP3 H286318 0.690 11.334 11.332 -0.3041 1.3554 -1.7277 40405TIP3 OH286319 6.853 4.602 10.382 0.0430 0.2005 -0.0507 40405TIP3 H186320 6.936 4.593 10.429 1.0947 0.8814 -1.6890 40405TIP3 H286321 6.874 4.580 10.291 -0.9803 2.7963 -0.9984 40406TIP3 OH286322 5.569 7.640 2.710 0.2582 0.6374 -0.3788 40406TIP3 H186323 5.610 7.643 2.797 0.4620 1.6244 -0.4937 40406TIP3 H286324 5.548 7.731 2.691 -0.4491 0.3430 -1.0614 40407TIP3 OH286325 4.076 4.123 2.367 -0.1220 -0.0261 -0.0909 40407TIP3 H186326 4.094 4.050 2.307 -1.0425 0.3797 -0.8796 40407TIP3 H286327 4.004 4.092 2.422 0.4143 -0.2218 0.5171 40408TIP3 OH286328 5.887 10.119 12.026 -0.1812 0.7596 0.2219 40408TIP3 H186329 5.826 10.192 12.036 0.4948 1.1715 1.7071 40408TIP3 H286330 5.935 10.139 11.946 -1.9704 0.4131 -0.9944 40409TIP3 OH286331 4.356 9.290 10.684 -0.1793 -0.2815 -0.2763 40409TIP3 H186332 4.350 9.379 10.649 1.7990 -0.7761 -2.0719 40409TIP3 H286333 4.290 9.241 10.636 -1.0204 0.1084 0.4546 40410TIP3 OH286334 0.654 0.045 13.107 0.1814 -0.0028 0.7136 40410TIP3 H186335 0.625 12.216 13.096 0.8876 -0.0894 -0.7465 40410TIP3 H286336 0.574 0.096 13.116 -0.2248 -0.7501 1.4121 40411TIP3 OH286337 0.155 4.358 3.790 0.1023 -0.2054 0.2226 40411TIP3 H186338 0.178 4.292 3.854 1.7008 1.8158 1.8863 40411TIP3 H286339 0.238 4.397 3.763 -0.8011 1.9403 0.2771 40412TIP3 OH286340 4.175 7.789 1.825 -0.0972 -0.3731 -0.3454 40412TIP3 H186341 4.207 7.717 1.879 -0.3753 0.9049 1.6113 40412TIP3 H286342 4.117 7.838 1.882 0.2457 1.5339 -1.5540 40413TIP3 OH286343 6.603 2.600 2.416 -0.3517 -0.3068 -0.1698 40413TIP3 H186344 6.687 2.569 2.450 0.2176 -2.0022 -2.8467 40413TIP3 H286345 6.550 2.615 2.494 1.8220 -0.9572 1.5375 40414TIP3 OH286346 5.187 5.880 3.743 -0.4693 0.6381 -0.2506 40414TIP3 H186347 5.109 5.934 3.733 -0.9979 -0.1411 -0.4483 40414TIP3 H286348 5.260 5.942 3.745 -0.8153 1.2443 -3.1022 40415TIP3 OH286349 8.661 11.217 12.611 -0.1100 0.3176 0.2552 40415TIP3 H186350 8.658 11.150 12.679 -0.5186 -1.3016 -1.2680 40415TIP3 H286351 8.751 11.248 12.611 0.1297 -0.3554 0.9016 40416TIP3 OH286352 11.437 9.276 11.468 0.1088 0.1363 0.5159 40416TIP3 H186353 11.431 9.353 11.525 1.6312 1.0748 -0.4920 40416TIP3 H286354 11.491 9.305 11.395 -1.7678 -1.0201 -1.4368 40417TIP3 OH286355 6.705 7.996 4.660 0.1213 0.4736 0.2911 40417TIP3 H186356 6.727 8.088 4.673 1.4147 0.1024 0.8873 40417TIP3 H286357 6.748 7.972 4.578 -1.5676 0.7995 -0.7226 40418TIP3 OH286358 3.893 0.863 4.766 0.1435 0.3329 0.3712 40418TIP3 H186359 3.924 0.887 4.679 0.7917 1.0549 0.7810 40418TIP3 H286360 3.805 0.900 4.772 -0.1320 -0.2255 -0.1797 40419TIP3 OH286361 6.845 9.692 9.908 -0.7707 -0.2635 -0.0399 40419TIP3 H186362 6.882 9.681 9.995 -0.8817 1.1991 0.2266 40419TIP3 H286363 6.759 9.732 9.923 -0.3456 1.0330 -0.8257 40420TIP3 OH286364 7.973 3.516 3.881 0.0046 -0.0847 0.9000 40420TIP3 H186365 7.972 3.555 3.794 0.7107 0.1158 0.9739 40420TIP3 H286366 7.899 3.456 3.881 -1.4905 1.6724 0.9978 40421TIP3 OH286367 2.367 1.944 4.568 0.5875 -0.3033 -0.0037 40421TIP3 H186368 2.460 1.942 4.589 0.6982 3.0562 0.3594 40421TIP3 H286369 2.364 1.948 4.473 0.7942 -0.6391 -0.0249 40422TIP3 OH286370 7.104 2.060 13.923 -0.0605 0.1444 -0.0459 40422TIP3 H186371 7.168 1.992 13.945 0.0045 -0.8653 -2.9371 40422TIP3 H286372 7.156 2.140 13.916 0.3736 -0.0803 0.4587 40423TIP3 OH286373 5.845 1.875 10.207 -0.5612 -0.4414 0.1995 40423TIP3 H186374 5.922 1.858 10.153 -1.7144 -0.6236 -1.4737 40423TIP3 H286375 5.808 1.788 10.224 -1.9693 -0.2252 -1.4901 40424TIP3 OH286376 8.713 8.858 2.070 -0.0966 -0.0653 -0.1436 40424TIP3 H186377 8.703 8.942 2.116 -0.6300 -1.0009 1.5403 40424TIP3 H286378 8.666 8.795 2.125 1.0889 -1.6483 -0.8725 40425TIP3 OH286379 1.617 11.647 13.863 0.4137 0.0385 -0.0920 40425TIP3 H186380 1.575 11.698 13.794 -0.2401 -0.0903 0.1961 40425TIP3 H286381 1.547 11.632 13.928 0.9329 -0.1070 0.4450 40426TIP3 OH286382 6.549 12.145 12.720 -0.2546 0.5389 0.3598 40426TIP3 H186383 6.477 12.144 12.658 -0.9202 -0.0624 1.1291 40426TIP3 H286384 6.507 12.144 12.806 0.6759 -0.2206 0.8173 40427TIP3 OH286385 10.975 0.076 5.213 -0.1038 0.2737 -0.7063 40427TIP3 H186386 10.952 12.245 5.226 0.0254 0.0425 -1.9716 40427TIP3 H286387 10.912 0.125 5.265 0.7494 -0.5663 1.2045 40428TIP3 OH286388 6.191 8.948 13.493 0.1846 0.4357 -0.3505 40428TIP3 H186389 6.104 8.949 13.532 2.0684 -1.0555 4.6287 40428TIP3 H286390 6.206 8.855 13.471 1.3227 0.2039 1.2415 40429TIP3 OH286391 11.128 4.837 13.734 0.1687 0.2509 0.1193 40429TIP3 H186392 11.200 4.786 13.698 0.3474 1.1945 -0.9474 40429TIP3 H286393 11.130 4.821 13.828 1.7632 0.2510 0.0996 40430TIP3 OH286394 10.915 10.294 1.274 -0.0914 -0.0402 0.0744 40430TIP3 H186395 10.921 10.349 1.196 -0.0123 -2.2344 -1.5580 40430TIP3 H286396 10.916 10.204 1.240 0.0033 -1.0762 2.6202 40431TIP3 OH286397 11.569 4.876 12.043 0.2130 -0.6998 0.1089 40431TIP3 H186398 11.575 4.948 12.106 -1.3916 0.6323 -1.1676 40431TIP3 H286399 11.653 4.877 11.997 1.5913 -1.9757 2.4313 40432TIP3 OH286400 5.240 11.266 10.124 -0.0595 -0.1361 0.2189 40432TIP3 H186401 5.224 11.175 10.098 -0.2345 -0.0516 0.0320 40432TIP3 H286402 5.173 11.316 10.077 -1.0763 -0.0893 1.6631 40433TIP3 OH286403 1.937 4.168 0.723 0.1196 0.4033 -0.3022 40433TIP3 H186404 1.911 4.228 0.653 -2.3514 -0.8673 -0.6029 40433TIP3 H286405 1.960 4.087 0.677 0.6078 0.2166 0.2541 40434TIP3 OH286406 2.654 11.795 11.913 -0.1045 0.0374 -0.2926 40434TIP3 H186407 2.592 11.722 11.903 0.1589 0.0843 -2.8608 40434TIP3 H286408 2.666 11.803 12.008 -1.2088 -2.3437 0.1271 40435TIP3 OH286409 0.674 11.245 12.583 0.8106 0.3484 -0.4305 40435TIP3 H186410 0.704 11.336 12.587 2.0067 -0.0680 0.4358 40435TIP3 H286411 0.591 11.250 12.534 0.8002 1.9062 -0.3164 40436TIP3 OH286412 3.009 2.256 4.968 -0.0999 -0.1822 -0.5451 40436TIP3 H186413 3.086 2.239 4.914 0.4947 -0.0228 0.2327 40436TIP3 H286414 3.045 2.290 5.050 -1.0753 1.2640 -0.6878 40437TIP3 OH286415 1.841 0.579 3.890 0.2526 0.2130 -0.6112 40437TIP3 H186416 1.803 0.636 3.957 1.0680 0.1942 -0.1283 40437TIP3 H286417 1.820 0.623 3.807 -1.2071 -0.0221 -0.4028 40438TIP3 OH286418 7.757 9.397 12.091 1.1709 0.5706 -0.8562 40438TIP3 H186419 7.701 9.381 12.167 1.9460 3.4336 0.4263 40438TIP3 H286420 7.719 9.473 12.048 1.5639 -0.1523 -2.5632 40439TIP3 OH286421 11.119 3.897 2.201 -0.1294 -0.8164 -0.3748 40439TIP3 H186422 11.129 3.986 2.167 2.1333 -0.2263 1.5472 40439TIP3 H286423 11.077 3.908 2.286 0.6178 -1.5196 0.0975 40440TIP3 OH286424 5.215 4.459 12.581 -0.0768 0.5143 -0.3742 40440TIP3 H186425 5.168 4.524 12.529 -0.7259 0.1720 -0.2254 40440TIP3 H286426 5.308 4.480 12.568 -0.2664 1.1464 -0.7370 40441TIP3 OH286427 2.703 8.339 4.583 0.3681 -0.2706 -0.2227 40441TIP3 H186428 2.732 8.357 4.672 0.9665 1.4905 -0.7166 40441TIP3 H286429 2.775 8.370 4.528 0.6624 -2.6670 -1.3181 40442TIP3 OH286430 6.467 3.652 0.195 0.3385 0.2787 0.5194 40442TIP3 H186431 6.455 3.745 0.217 1.7068 0.1030 2.1932 40442TIP3 H286432 6.510 3.653 0.110 0.2387 1.1832 0.4667 40443TIP3 OH286433 3.968 3.685 2.487 0.3629 0.0638 0.2542 40443TIP3 H186434 3.985 3.596 2.454 0.7618 0.5021 -0.7806 40443TIP3 H286435 3.877 3.683 2.515 -1.1279 0.4135 -3.8090 40444TIP3 OH286436 5.762 3.464 1.681 -0.5511 -0.2502 0.5709 40444TIP3 H186437 5.730 3.473 1.771 0.2919 -0.6173 0.9235 40444TIP3 H286438 5.817 3.386 1.683 0.7189 0.5947 0.1163 40445TIP3 OH286439 3.791 2.783 2.959 0.6674 0.8604 -0.5112 40445TIP3 H186440 3.856 2.849 2.935 1.9776 0.4293 1.5810 40445TIP3 H286441 3.837 2.699 2.949 -0.2093 0.4103 -0.8520 40446TIP3 OH286442 5.893 2.668 2.914 -0.0123 0.3156 0.1148 40446TIP3 H186443 5.944 2.633 2.986 -1.5020 0.1241 1.1270 40446TIP3 H286444 5.948 2.736 2.875 1.4797 -0.7214 0.3648 40447TIP3 OH286445 1.563 2.318 9.688 -0.1193 0.2354 -0.3583 40447TIP3 H186446 1.553 2.349 9.598 -1.8948 0.1585 -0.2360 40447TIP3 H286447 1.559 2.397 9.741 0.4053 0.2350 -0.3185 40448TIP3 OH286448 5.849 3.362 10.704 -0.2256 0.0728 -0.7921 40448TIP3 H186449 5.914 3.431 10.689 -0.0893 0.1663 0.1494 40448TIP3 H286450 5.884 3.286 10.657 -0.8684 0.8815 -2.6589 40449TIP3 OH286451 1.289 10.796 13.690 -0.3981 -0.3526 -0.3995 40449TIP3 H186452 1.235 10.818 13.766 -0.6929 -0.3857 -0.5959 40449TIP3 H286453 1.309 10.703 13.701 0.0488 -0.2188 -0.0620 40450TIP3 OH286454 5.074 3.886 11.073 0.0343 0.4240 -0.0655 40450TIP3 H186455 5.102 3.972 11.044 -0.9256 0.5689 -0.5813 40450TIP3 H286456 5.156 3.837 11.084 0.4860 0.5541 -2.3794 40451TIP3 OH286457 9.953 5.719 13.786 -0.3263 -0.4769 -0.1907 40451TIP3 H186458 10.026 5.734 13.726 -0.6129 -0.2022 -0.4743 40451TIP3 H286459 9.904 5.801 13.786 0.2317 -0.1061 1.2080 40452TIP3 OH286460 10.982 8.176 3.824 -0.1425 -0.5706 -0.2656 40452TIP3 H186461 11.029 8.259 3.829 -0.6508 -0.3618 1.6221 40452TIP3 H286462 10.954 8.170 3.732 -1.5037 2.1215 -0.1018 40453TIP3 OH286463 0.303 5.058 13.046 -0.6394 0.2561 0.2083 40453TIP3 H186464 0.373 5.053 13.111 0.4640 -1.4205 -1.0089 40453TIP3 H286465 0.224 5.032 13.094 0.2231 -1.3729 0.8339 40454TIP3 OH286466 5.528 1.342 12.441 -0.8282 0.5138 -0.1265 40454TIP3 H186467 5.469 1.344 12.366 -0.3707 1.9911 -0.4827 40454TIP3 H286468 5.498 1.412 12.498 -1.1696 -0.5986 1.1016 40455TIP3 OH286469 5.747 8.008 9.724 -0.1148 0.7643 -0.0819 40455TIP3 H186470 5.805 8.068 9.677 -0.6450 0.7429 -0.7930 40455TIP3 H286471 5.757 7.925 9.678 -0.0596 0.5427 0.3330 40456TIP3 OH286472 6.028 0.926 11.284 0.3959 -0.0446 0.3068 40456TIP3 H186473 6.077 0.926 11.202 -0.3070 -0.2888 -0.1252 40456TIP3 H286474 6.080 0.979 11.344 0.2444 1.2981 -0.7034 40457TIP3 OH286475 10.658 1.089 13.656 0.1176 -0.0892 -0.3094 40457TIP3 H186476 10.691 1.008 13.696 -1.1505 -0.2181 0.5444 40457TIP3 H286477 10.678 1.157 13.720 -1.1308 -0.1582 0.1921 40458TIP3 OH286478 0.247 0.857 13.787 0.1212 -0.9215 0.1655 40458TIP3 H186479 0.321 0.816 13.831 0.0961 -0.4547 0.6618 40458TIP3 H286480 0.252 0.949 13.813 0.0618 -0.6472 -0.7616 40459TIP3 OH286481 3.583 5.657 12.595 -0.0114 0.1402 -0.0783 40459TIP3 H186482 3.519 5.604 12.548 -0.2617 0.3270 0.0462 40459TIP3 H286483 3.609 5.724 12.532 0.6727 -0.4167 -0.4005 40460TIP3 OH286484 0.487 4.792 5.198 0.1093 0.3263 0.0602 40460TIP3 H186485 0.456 4.758 5.282 0.4610 -0.9739 -0.3112 40460TIP3 H286486 0.500 4.714 5.144 0.8478 1.0705 -0.8744 40461TIP3 OH286487 2.397 12.006 1.124 -0.3387 -0.1126 0.6446 40461TIP3 H186488 2.435 11.919 1.112 -0.6271 0.0103 -1.4590 40461TIP3 H286489 2.466 12.067 1.101 -0.3922 0.2235 1.3332 40462TIP3 OH286490 10.739 3.026 1.436 0.2211 -0.2456 0.1273 40462TIP3 H186491 10.681 3.001 1.508 -0.7407 -0.2146 -0.6155 40462TIP3 H286492 10.680 3.052 1.365 1.1598 0.7971 -0.3065 40463TIP3 OH286493 6.252 4.813 10.689 1.2658 0.1093 -0.1964 40463TIP3 H186494 6.292 4.731 10.718 0.8795 0.3223 1.0077 40463TIP3 H286495 6.158 4.802 10.708 1.2952 1.0494 0.5445 40464TIP3 OH286496 8.908 1.934 1.096 0.6786 -0.3126 0.2095 40464TIP3 H186497 8.868 1.967 1.016 1.6853 1.2845 0.3274 40464TIP3 H286498 9.002 1.932 1.078 0.8366 -0.9793 1.0005 40465TIP3 OH286499 11.219 6.736 12.751 -0.3056 0.4550 -0.5909 40465TIP3 H186500 11.302 6.744 12.705 0.2472 -2.8542 -0.4523 40465TIP3 H286501 11.158 6.705 12.684 -0.8362 0.6322 -0.1924 40466TIP3 OH286502 3.752 0.184 3.327 -0.1358 0.1063 0.3963 40466TIP3 H186503 3.832 0.221 3.364 -1.1112 0.3955 2.3840 40466TIP3 H286504 3.703 0.260 3.295 -0.1273 0.0450 0.2359 40467TIP3 OH286505 2.390 4.672 1.693 0.3731 -0.4686 0.4724 40467TIP3 H186506 2.379 4.600 1.631 0.0946 -1.0642 1.1988 40467TIP3 H286507 2.335 4.648 1.767 -0.3424 0.8685 0.4058 40468TIP3 OH286508 7.954 11.924 14.215 0.3484 -0.5466 0.3075 40468TIP3 H186509 7.993 11.956 0.063 0.5061 -1.5202 0.6245 40468TIP3 H286510 7.860 11.921 14.233 0.4286 -1.2530 0.6397 40469TIP3 OH286511 0.419 9.290 13.621 0.2894 -0.8869 0.1123 40469TIP3 H186512 0.400 9.210 13.572 0.7344 0.2370 -2.0122 40469TIP3 H286513 0.333 9.327 13.640 0.1223 -0.5768 -1.1784 40470TIP3 OH286514 8.240 2.510 4.669 -0.1400 -0.0034 -0.4390 40470TIP3 H186515 8.297 2.475 4.738 -1.2956 1.0211 1.1321 40470TIP3 H286516 8.283 2.487 4.587 0.9845 -1.8224 0.5987 40471TIP3 OH286517 6.917 6.825 10.343 0.3727 -0.1889 -0.0365 40471TIP3 H186518 6.913 6.836 10.438 -0.2927 -1.6084 0.1338 40471TIP3 H286519 6.935 6.731 10.331 -2.3372 -0.6569 -1.2851 40472TIP3 OH286520 3.642 5.975 12.756 -0.4778 0.2610 -0.1413 40472TIP3 H186521 3.592 6.022 12.688 -0.4173 -0.8729 -0.9932 40472TIP3 H286522 3.707 6.039 12.785 -0.5150 0.7805 -1.1403 40473TIP3 OH286523 4.034 8.749 9.812 -0.8498 0.4192 -0.2742 40473TIP3 H186524 4.026 8.701 9.729 0.1331 0.0897 -0.1944 40473TIP3 H286525 3.972 8.706 9.870 -0.0630 -0.7205 -0.2352 40474TIP3 OH286526 11.580 11.350 12.874 0.3724 -0.0099 0.3285 40474TIP3 H186527 11.573 11.390 12.788 -1.0383 0.4418 0.6155 40474TIP3 H286528 11.592 11.257 12.857 -3.1260 -0.4592 -0.4564 40475TIP3 OH286529 12.079 1.501 3.349 -0.2719 0.0074 -0.2680 40475TIP3 H186530 12.122 1.423 3.314 -2.9980 -2.3683 1.2982 40475TIP3 H286531 12.119 1.514 3.435 -0.4660 -0.2097 -0.1467 40476TIP3 OH286532 1.449 7.734 11.003 0.3976 -0.1072 0.2108 40476TIP3 H186533 1.426 7.645 10.977 -1.2858 0.3223 0.1095 40476TIP3 H286534 1.441 7.785 10.923 1.2171 0.1775 0.3016 40477TIP3 OH286535 0.618 0.189 10.089 0.4366 0.0363 -0.0005 40477TIP3 H186536 0.644 0.097 10.094 -1.3498 -0.4931 -0.0990 40477TIP3 H286537 0.566 0.203 10.168 -0.1168 0.7064 -0.4823 40478TIP3 OH286538 9.239 2.343 12.739 0.1892 -0.1404 -0.2115 40478TIP3 H186539 9.326 2.302 12.745 0.5836 0.7697 0.4401 40478TIP3 H286540 9.240 2.388 12.655 0.1781 -0.4855 -0.4019 40479TIP3 OH286541 2.304 9.023 3.339 0.2279 1.0748 -0.0623 40479TIP3 H186542 2.300 8.995 3.247 1.8247 0.8747 -0.1020 40479TIP3 H286543 2.214 9.046 3.361 -0.7055 -1.4550 -0.8672 40480TIP3 OH286544 0.707 2.368 4.557 -0.5494 0.0500 0.2547 40480TIP3 H186545 0.761 2.301 4.597 1.4956 1.1778 -0.4832 40480TIP3 H286546 0.643 2.319 4.505 0.3296 -1.3163 0.4151 40481TIP3 OH286547 10.198 1.475 9.574 0.6422 -0.3768 -0.4565 40481TIP3 H186548 10.293 1.487 9.578 0.3248 3.2318 -0.3630 40481TIP3 H286549 10.170 1.530 9.501 -1.4949 -0.1500 0.4504 40482TIP3 OH286550 8.191 3.798 14.041 0.2481 0.0097 -0.0837 40482TIP3 H186551 8.246 3.809 13.964 0.4457 1.0249 0.1822 40482TIP3 H286552 8.107 3.839 14.017 -0.1748 -0.9376 -0.2554 40483TIP3 OH286553 12.035 4.573 11.067 -0.0807 0.3742 -0.6169 40483TIP3 H186554 12.025 4.585 11.162 -1.6823 -0.4717 -0.6487 40483TIP3 H286555 11.976 4.638 11.028 0.6063 0.7485 -1.0427 40484TIP3 OH286556 11.846 11.695 10.007 -0.0243 0.3401 0.4069 40484TIP3 H186557 11.838 11.743 10.090 -1.1406 -1.1401 1.2152 40484TIP3 H286558 11.938 11.706 9.983 0.6149 -0.0306 2.4158 40485TIP3 OH286559 11.250 6.505 9.869 0.6253 0.7430 0.2467 40485TIP3 H186560 11.333 6.526 9.826 0.6602 1.6425 0.7348 40485TIP3 H286561 11.274 6.451 9.944 0.5115 -1.4814 -1.1918 40486TIP3 OH286562 10.629 10.284 10.332 0.1128 0.5553 0.1610 40486TIP3 H186563 10.545 10.304 10.290 -0.1685 -0.0785 0.4087 40486TIP3 H286564 10.605 10.248 10.417 0.6370 0.2473 0.1794 40487TIP3 OH286565 3.709 0.962 4.434 -0.3745 0.0557 -0.8434 40487TIP3 H186566 3.804 0.957 4.437 -0.3358 0.5903 -1.0447 40487TIP3 H286567 3.682 0.945 4.525 -0.1490 -1.0638 -0.9774 40488TIP3 OH286568 10.962 10.502 13.098 -0.2025 -0.2844 -0.4367 40488TIP3 H186569 11.045 10.461 13.072 1.2007 0.9222 1.7743 40488TIP3 H286570 10.960 10.493 13.193 -1.5552 1.6540 -0.2350 40489TIP3 OH286571 8.019 10.551 0.608 0.2204 0.0419 -0.8446 40489TIP3 H186572 8.034 10.642 0.631 -1.2500 0.2975 -0.8206 40489TIP3 H286573 8.106 10.517 0.586 0.7821 1.4307 -0.8402 40490TIP3 OH286574 8.850 11.014 1.004 -0.1167 -0.4320 0.4999 40490TIP3 H186575 8.792 11.049 0.937 -0.5593 0.4548 1.3215 40490TIP3 H286576 8.826 10.922 1.011 -0.7301 -0.3071 0.1268 40491TIP3 OH286577 8.371 7.230 0.280 -0.3155 0.1860 0.3001 40491TIP3 H186578 8.336 7.258 0.365 -0.6728 -0.1544 0.2646 40491TIP3 H286579 8.385 7.136 0.289 0.6070 0.3093 0.3161 40492TIP3 OH286580 11.672 0.568 11.459 -0.6104 -0.2900 -0.0591 40492TIP3 H186581 11.742 0.588 11.396 -0.2508 3.4120 1.2812 40492TIP3 H286582 11.591 0.575 11.407 -0.1894 -0.8783 -0.8241 40493TIP3 OH286583 2.252 0.203 2.206 -0.0247 0.5515 0.1138 40493TIP3 H186584 2.168 0.177 2.170 0.3415 -0.5509 0.0332 40493TIP3 H286585 2.266 0.291 2.172 -1.2002 0.8136 0.2421 40494TIP3 OH286586 10.798 2.205 4.794 0.2189 -0.4215 -0.3403 40494TIP3 H186587 10.836 2.293 4.801 -0.8164 -0.0714 2.8521 40494TIP3 H286588 10.711 2.219 4.757 -0.6497 0.2787 1.7657 40495TIP3 OH286589 4.579 3.010 11.525 0.4596 -0.2343 -0.5006 40495TIP3 H186590 4.523 3.058 11.465 0.1803 -0.2003 -0.2125 40495TIP3 H286591 4.666 3.012 11.484 -0.0738 -1.7166 -1.7850 40496TIP3 OH286592 12.107 9.919 9.837 0.3517 0.3106 0.5141 40496TIP3 H186593 12.099 9.987 9.904 -1.2371 1.8886 -1.1664 40496TIP3 H286594 12.099 9.966 9.754 4.0274 -1.3011 -0.9766 40497TIP3 OH286595 9.920 4.610 11.871 0.7278 0.9791 -0.4119 40497TIP3 H186596 9.865 4.687 11.855 0.1965 0.9871 1.3026 40497TIP3 H286597 10.000 4.645 11.911 -1.1392 0.4959 4.3624 40498TIP3 OH286598 10.803 11.432 2.634 0.7103 0.4137 0.7188 40498TIP3 H186599 10.860 11.380 2.577 0.4924 -0.4393 1.2454 40498TIP3 H286600 10.859 11.501 2.669 0.5180 1.8406 -1.5937 40499TIP3 OH286601 8.074 7.876 9.634 -0.3059 -0.2448 -0.2461 40499TIP3 H186602 8.029 7.793 9.650 0.7531 -1.0204 -1.1415 40499TIP3 H286603 8.140 7.856 9.568 -0.9912 1.6344 -1.6066 40500TIP3 OH286604 1.508 7.788 1.003 -0.4973 0.6805 -0.5784 40500TIP3 H186605 1.504 7.700 0.968 0.2744 0.9298 -1.3040 40500TIP3 H286606 1.565 7.836 0.944 0.9890 1.0767 1.0882 40501TIP3 OH286607 11.954 8.406 11.492 -0.3019 0.5210 0.1429 40501TIP3 H186608 12.007 8.336 11.454 -2.1092 0.3308 -2.3133 40501TIP3 H286609 12.010 8.484 11.488 -0.3401 0.5248 -3.2086 40502TIP3 OH286610 3.056 11.620 0.762 -0.2764 0.0453 0.1149 40502TIP3 H186611 2.987 11.677 0.795 -0.0472 0.7157 -0.5492 40502TIP3 H286612 3.130 11.678 0.745 0.4070 -0.6451 0.6804 40503TIP3 OH286613 8.489 10.622 12.171 -0.3433 0.3400 0.2129 40503TIP3 H186614 8.422 10.579 12.117 -0.1458 -0.8089 0.8609 40503TIP3 H286615 8.446 10.636 12.255 -0.3867 1.3927 0.0228 40504TIP3 OH286616 12.083 7.758 13.084 0.1259 0.1762 -0.3282 40504TIP3 H186617 12.074 7.723 13.173 2.1207 -1.3786 -0.6748 40504TIP3 H286618 12.169 7.798 13.082 -0.3471 1.1805 -1.2668 40505TIP3 OH286619 3.391 2.566 4.967 -0.1940 -0.0350 0.1901 40505TIP3 H186620 3.296 2.574 4.965 -0.1020 1.1845 -0.0918 40505TIP3 H286621 3.421 2.636 5.025 0.6326 0.9387 -1.3382 40506TIP3 OH286622 11.202 5.797 4.384 0.6989 0.3979 -0.0488 40506TIP3 H186623 11.195 5.775 4.477 1.7748 1.4247 0.3134 40506TIP3 H286624 11.166 5.886 4.378 0.5913 0.3180 -0.6194 40507TIP3 OH286625 3.389 5.744 13.258 0.0445 -0.3459 0.7208 40507TIP3 H186626 3.423 5.661 13.224 0.4910 -0.3538 1.1693 40507TIP3 H286627 3.408 5.741 13.352 0.6534 0.5346 0.6371 40508TIP3 OH286628 3.857 1.062 0.802 -0.8220 0.2722 0.0119 40508TIP3 H186629 3.842 0.970 0.824 -0.0276 0.0155 -0.4956 40508TIP3 H286630 3.937 1.062 0.750 -0.7506 1.2689 0.1019 40509TIP3 OH286631 2.154 1.596 3.477 0.2101 0.6689 0.1964 40509TIP3 H186632 2.075 1.584 3.424 0.4355 0.2195 -0.0348 40509TIP3 H286633 2.203 1.665 3.433 -0.3575 1.4015 0.6919 40510TIP3 OH286634 6.677 6.300 12.399 -0.0044 0.1210 1.2775 40510TIP3 H186635 6.705 6.386 12.431 -0.7231 0.6872 0.4293 40510TIP3 H286636 6.583 6.297 12.414 -0.6885 1.0225 -1.9717 40511TIP3 OH286637 5.835 10.325 4.683 -0.6391 0.4230 -0.1410 40511TIP3 H186638 5.901 10.332 4.751 0.2653 -0.0488 -0.9387 40511TIP3 H286639 5.885 10.315 4.602 -1.3606 6.4766 -1.8244 40512TIP3 OH286640 3.862 4.931 2.621 0.3084 -0.0325 -0.0697 40512TIP3 H186641 3.949 4.965 2.598 1.6799 0.4108 4.6384 40512TIP3 H286642 3.812 5.009 2.645 -0.3431 -0.5068 0.1328 40513TIP3 OH286643 10.416 1.176 12.807 -0.0869 -0.0629 -0.3724 40513TIP3 H186644 10.493 1.170 12.864 -1.0508 -1.2110 0.8724 40513TIP3 H286645 10.369 1.253 12.837 -0.9224 -1.0212 0.8674 40514TIP3 OH286646 0.878 7.442 13.433 -0.3309 0.2186 0.0615 40514TIP3 H186647 0.785 7.469 13.434 -0.0948 1.1171 -0.6340 40514TIP3 H286648 0.914 7.484 13.355 0.1019 -2.1565 -1.0830 40515TIP3 OH286649 1.265 3.399 4.113 0.3220 -0.1968 0.2624 40515TIP3 H186650 1.175 3.382 4.142 -0.0968 -0.9781 -1.3671 40515TIP3 H286651 1.293 3.318 4.072 1.6975 0.1239 0.5244 40516TIP3 OH286652 9.997 7.183 11.444 0.3581 0.0498 0.0520 40516TIP3 H186653 9.958 7.141 11.368 -0.7933 0.9483 0.1155 40516TIP3 H286654 9.992 7.117 11.513 -1.4450 0.2471 0.1585 40517TIP3 OH286655 4.499 11.014 3.584 -0.3020 0.0382 -0.1664 40517TIP3 H186656 4.580 11.044 3.626 -0.6355 -0.2155 0.6733 40517TIP3 H286657 4.476 10.934 3.631 -1.3150 0.3823 -0.0553 40518TIP3 OH286658 6.503 2.573 1.056 -0.3659 0.5683 0.3452 40518TIP3 H186659 6.466 2.645 1.105 -0.7267 1.3967 -1.0874 40518TIP3 H286660 6.437 2.551 0.991 0.3887 0.0055 -0.2604 40519TIP3 OH286661 11.887 6.465 5.711 0.2996 -0.0026 0.0156 40519TIP3 H186662 11.827 6.520 5.662 0.0314 0.3673 0.7450 40519TIP3 H286663 11.905 6.513 5.791 2.0901 0.1942 -0.4488 40520TIP3 OH286664 2.991 0.267 0.667 0.3449 -0.5799 0.0262 40520TIP3 H186665 3.017 0.277 0.758 0.0516 -0.8518 0.1422 40520TIP3 H286666 2.940 0.345 0.648 -1.1323 -1.3525 0.6448 40521TIP3 OH286667 3.308 10.751 1.272 -0.1424 -0.0400 0.1144 40521TIP3 H186668 3.257 10.810 1.327 -0.9752 -1.3930 0.8461 40521TIP3 H286669 3.399 10.775 1.288 -0.4169 0.2674 1.2954 40522TIP3 OH286670 7.134 9.461 2.031 -0.0067 -0.0625 -0.5151 40522TIP3 H186671 7.044 9.492 2.026 -0.1144 -0.2868 -0.0285 40522TIP3 H286672 7.155 9.463 2.124 -0.1293 -1.7291 -0.4212 40523TIP3 OH286673 0.462 4.845 13.275 -0.2708 -0.2809 -0.3766 40523TIP3 H186674 0.461 4.792 13.195 -2.0714 -2.3501 0.8865 40523TIP3 H286675 0.483 4.782 13.344 -0.4389 1.1050 0.9791 40524TIP3 OH286676 5.428 9.824 0.525 -0.0909 0.2079 -0.1528 40524TIP3 H186677 5.504 9.847 0.471 0.4926 -0.8571 0.1930 40524TIP3 H286678 5.408 9.904 0.574 -1.1438 1.4914 -2.4975 40525TIP3 OH286679 6.942 5.651 11.291 -0.6713 -0.4915 0.0940 40525TIP3 H186680 6.882 5.576 11.295 -1.5680 0.1465 -0.9294 40525TIP3 H286681 6.998 5.640 11.367 -3.0672 -0.3002 2.0237 40526TIP3 OH286682 11.473 10.678 1.721 0.0366 0.1555 0.3481 40526TIP3 H186683 11.380 10.678 1.743 0.1551 0.0441 0.8693 40526TIP3 H286684 11.512 10.741 1.781 0.1609 0.9067 -0.5060 40527TIP3 OH286685 6.060 12.092 3.789 -0.6359 0.4178 -0.1738 40527TIP3 H186686 6.006 12.013 3.790 -0.7722 0.5023 1.2877 40527TIP3 H286687 6.134 12.069 3.734 -0.1431 -1.1217 1.0512 40528TIP3 OH286688 7.645 11.309 4.147 0.0039 0.4846 -0.2854 40528TIP3 H186689 7.729 11.262 4.148 0.6416 1.5962 0.0279 40528TIP3 H286690 7.621 11.313 4.054 0.2257 0.0515 -0.3647 40529TIP3 OH286691 6.951 1.823 13.583 0.1274 0.3668 -0.4288 40529TIP3 H186692 6.970 1.729 13.580 -1.1559 0.1015 -1.8117 40529TIP3 H286693 6.907 1.841 13.500 -2.7179 1.4821 1.1689 40530TIP3 OH286694 0.350 11.649 3.668 0.7849 0.4063 0.7235 40530TIP3 H186695 0.440 11.681 3.678 1.3573 0.0213 -2.2506 40530TIP3 H286696 0.354 11.556 3.689 1.0536 0.4417 0.8247 40531TIP3 OH286697 4.900 8.711 1.293 0.4986 -0.0368 -0.3390 40531TIP3 H186698 4.867 8.634 1.246 1.1458 -1.0825 0.8607 40531TIP3 H286699 4.933 8.676 1.376 2.3107 1.3113 -0.4509 40532TIP3 OH286700 11.809 2.389 13.273 -0.2958 0.1483 -1.1103 40532TIP3 H186701 11.878 2.453 13.253 0.2736 0.3185 1.0967 40532TIP3 H286702 11.756 2.431 13.341 -0.5265 -1.3173 -0.3402 40533TIP3 OH286703 8.194 3.493 1.106 -0.0089 -0.0449 0.4158 40533TIP3 H186704 8.251 3.416 1.114 1.0733 0.7252 0.2577 40533TIP3 H286705 8.182 3.504 1.012 0.7937 0.6664 0.3939 40534TIP3 OH286706 0.713 3.812 3.331 0.1624 -0.0615 -0.0283 40534TIP3 H186707 0.651 3.861 3.277 0.1168 1.3181 1.2269 40534TIP3 H286708 0.748 3.745 3.272 -0.9964 0.4243 -1.3266 40535TIP3 OH286709 8.052 4.410 4.489 -0.3071 0.1106 -0.1357 40535TIP3 H186710 7.988 4.468 4.449 0.2244 0.6542 -0.2086 40535TIP3 H286711 8.136 4.452 4.473 0.2775 -1.4667 -1.6472 40536TIP3 OH286712 3.871 10.303 2.059 0.3204 0.1001 0.5171 40536TIP3 H186713 3.805 10.372 2.059 1.4795 1.2324 0.7549 40536TIP3 H286714 3.829 10.231 2.107 -0.2142 1.3219 1.9596 40537TIP3 OH286715 6.252 0.401 10.254 0.0102 -0.3326 0.4769 40537TIP3 H186716 6.271 0.494 10.265 1.0447 -0.3702 -0.7236 40537TIP3 H286717 6.280 0.381 10.165 -0.8521 -1.6484 0.4682 40538TIP3 OH286718 1.172 1.675 12.928 0.9583 -0.0367 -0.1948 40538TIP3 H186719 1.129 1.703 12.847 1.8737 0.9468 -0.3613 40538TIP3 H286720 1.204 1.756 12.968 1.0238 -0.5694 0.8647 40539TIP3 OH286721 5.844 1.176 13.168 0.3828 -0.3223 0.1850 40539TIP3 H186722 5.785 1.170 13.243 -0.1965 -0.5852 -0.2899 40539TIP3 H286723 5.817 1.105 13.110 2.5248 -1.8621 0.9123 40540TIP3 OH286724 9.409 1.324 0.375 0.6748 -0.1163 0.2402 40540TIP3 H186725 9.343 1.282 0.431 -0.3160 0.3821 -0.5054 40540TIP3 H286726 9.447 1.392 0.429 0.0219 0.0917 0.4506 40541TIP3 OH286727 3.892 2.280 13.183 -0.2776 -0.0984 0.2586 40541TIP3 H186728 3.840 2.319 13.254 0.8034 1.7861 0.0514 40541TIP3 H286729 3.943 2.352 13.147 0.7062 -1.4275 -1.1385 40542TIP3 OH286730 1.810 3.785 13.760 -0.0732 -0.2371 0.6187 40542TIP3 H186731 1.809 3.734 13.841 1.5541 0.0233 0.8536 40542TIP3 H286732 1.800 3.720 13.690 -0.6187 -0.5627 0.9927 40543TIP3 OH286733 0.763 12.195 3.529 -0.2627 -0.2421 0.2084 40543TIP3 H186734 0.752 0.017 3.575 0.0929 0.9186 -1.6833 40543TIP3 H286735 0.849 12.164 3.555 0.1552 0.6577 -0.0760 40544TIP3 OH286736 9.674 0.999 0.205 0.1559 0.4758 0.1948 40544TIP3 H186737 9.685 1.093 0.198 -1.5734 0.7692 0.9105 40544TIP3 H286738 9.760 0.963 0.183 0.9159 2.2090 0.1727 40545TIP3 OH286739 4.767 7.077 0.944 0.6217 0.1241 -0.2014 40545TIP3 H186740 4.780 7.067 1.039 -1.7149 -0.0434 0.1707 40545TIP3 H286741 4.787 6.991 0.908 -0.4648 -0.4178 0.4367 40546TIP3 OH286742 7.965 5.339 9.528 0.6891 -0.0215 -0.0061 40546TIP3 H186743 7.949 5.343 9.622 -0.3258 0.7404 -0.1955 40546TIP3 H286744 8.045 5.391 9.515 0.1732 0.8658 0.2982 40547TIP3 OH286745 6.444 11.460 9.082 -0.4832 -0.0324 0.8761 40547TIP3 H186746 6.373 11.479 9.143 -0.5862 -0.2286 0.8179 40547TIP3 H286747 6.411 11.389 9.028 -0.3688 0.1001 0.6304 40548TIP3 OH286748 7.771 0.000 3.828 0.2271 -0.1302 -0.1805 40548TIP3 H186749 7.756 0.039 3.914 1.2414 1.0943 -0.5277 40548TIP3 H286750 7.838 12.196 3.842 0.6333 0.3013 -0.0880 40549TIP3 OH286751 11.545 10.567 14.104 0.5517 -0.5583 -0.3148 40549TIP3 H186752 11.478 10.633 14.087 -0.7272 -2.1005 -1.7560 40549TIP3 H286753 11.578 10.544 14.017 0.3951 -2.3383 0.0551 40550TIP3 OH286754 5.736 1.462 1.319 -0.3787 0.1445 0.3609 40550TIP3 H186755 5.793 1.503 1.384 1.7622 -3.9874 1.4833 40550TIP3 H286756 5.672 1.414 1.371 -0.7205 -0.5609 -0.6770 40551TIP3 OH286757 1.134 7.954 12.137 0.2439 0.0073 -0.6625 40551TIP3 H186758 1.125 8.005 12.057 0.6600 -1.1973 -1.5004 40551TIP3 H286759 1.221 7.915 12.131 -0.3550 -1.4160 -0.4270 40552TIP3 OH286760 12.132 3.951 2.883 -0.1551 0.5357 -0.4123 40552TIP3 H186761 12.086 4.026 2.920 -0.1912 -0.1322 0.9783 40552TIP3 H286762 12.225 3.968 2.902 -0.3371 -1.0191 2.5285 40553TIP3 OH286763 2.620 6.126 0.650 0.5192 0.2892 0.5452 40553TIP3 H186764 2.559 6.077 0.594 0.2164 1.7179 -0.4436 40553TIP3 H286765 2.707 6.105 0.616 0.4604 -0.3176 0.7641 40554TIP3 OH286766 6.317 10.681 12.808 -0.0897 0.6355 0.1452 40554TIP3 H186767 6.256 10.746 12.841 -0.0903 0.3467 0.7306 40554TIP3 H286768 6.366 10.653 12.885 -0.3685 -0.3537 -0.0179 40555TIP3 OH286769 3.033 0.846 10.954 0.6202 -0.1106 0.2937 40555TIP3 H186770 3.078 0.929 10.967 0.2306 0.2045 -0.3259 40555TIP3 H286771 2.985 0.857 10.872 -1.0213 -0.2266 1.1883 40556TIP3 OH286772 7.809 7.312 11.201 0.4261 0.8990 0.2369 40556TIP3 H186773 7.729 7.302 11.149 0.2526 1.3339 0.4196 40556TIP3 H286774 7.878 7.327 11.136 0.4474 0.0576 0.0446 40557TIP3 OH286775 9.419 4.736 10.692 0.1256 -1.1123 -0.0629 40557TIP3 H186776 9.417 4.710 10.785 -0.0742 -0.2225 0.1892 40557TIP3 H286777 9.507 4.712 10.663 0.4111 -0.8132 0.5366 40558TIP3 OH286778 0.515 7.061 4.805 -0.2405 -0.1224 -0.1875 40558TIP3 H186779 0.462 6.982 4.808 -2.1951 1.1449 0.6280 40558TIP3 H286780 0.591 7.041 4.861 -0.9879 -1.2261 0.4805 40559TIP3 OH286781 2.558 3.837 5.101 -0.7342 -0.1291 0.8088 40559TIP3 H186782 2.611 3.879 5.033 -0.4494 2.8481 2.7218 40559TIP3 H286783 2.618 3.824 5.174 -1.7456 -0.2876 1.6356 40560TIP3 OH286784 0.922 3.659 0.599 -0.0116 0.0894 0.1278 40560TIP3 H186785 0.830 3.677 0.621 0.4335 -0.0104 2.3613 40560TIP3 H286786 0.969 3.735 0.633 0.6155 1.1939 -2.9047 40561TIP3 OH286787 11.799 0.270 9.739 -0.2473 0.5323 0.4317 40561TIP3 H186788 11.832 0.343 9.688 2.6115 -0.2569 0.9665 40561TIP3 H286789 11.753 0.215 9.676 1.3441 0.6422 -0.8962 40562TIP3 OH286790 5.736 2.535 3.688 0.1321 0.1761 0.2376 40562TIP3 H186791 5.754 2.534 3.782 -0.1485 1.7161 0.3172 40562TIP3 H286792 5.760 2.447 3.659 1.2281 0.0086 1.5609 40563TIP3 OH286793 8.518 4.339 3.570 0.4172 0.2274 0.3650 40563TIP3 H186794 8.502 4.410 3.632 1.5141 -0.2031 1.1567 40563TIP3 H286795 8.432 4.324 3.529 -0.1611 0.9807 1.2630 40564TIP3 OH286796 9.735 10.996 0.392 -0.5566 0.2421 0.4730 40564TIP3 H186797 9.801 10.990 0.323 -0.2428 -0.2532 0.8116 40564TIP3 H286798 9.782 10.975 0.473 -1.2723 -0.8992 0.6206 40565TIP3 OH286799 7.980 8.185 10.066 0.1238 0.6971 -0.8992 40565TIP3 H186800 8.060 8.236 10.056 1.0762 -0.7552 -0.8227 40565TIP3 H286801 7.977 8.129 9.989 1.4522 -2.2877 1.0630 40566TIP3 OH286802 11.986 0.118 10.005 -0.0377 -0.1967 0.7040 40566TIP3 H186803 11.989 0.143 10.097 -0.6866 0.4456 0.5680 40566TIP3 H286804 11.948 0.195 9.961 -1.9839 -1.3625 0.2363 40567TIP3 OH286805 4.773 8.005 14.033 0.4655 0.3857 0.2413 40567TIP3 H186806 4.758 8.096 14.058 0.1150 0.5123 -0.4025 40567TIP3 H286807 4.809 7.964 14.112 1.6597 1.3333 0.2195 40568TIP3 OH286808 3.860 3.715 5.083 0.2021 -0.2306 -0.1845 40568TIP3 H186809 3.854 3.801 5.041 2.3789 0.0983 0.0745 40568TIP3 H286810 3.820 3.728 5.169 -0.8241 0.0969 -0.6877 40569TIP3 OH286811 4.884 7.558 14.176 0.0396 -0.6982 -0.2025 40569TIP3 H186812 4.939 7.484 14.151 1.0577 -0.2127 0.5260 40569TIP3 H286813 4.864 7.602 14.094 0.5166 -1.0275 -0.4981 40570TIP3 OH286814 2.210 5.328 14.042 -0.6989 0.0038 -0.0140 40570TIP3 H186815 2.169 5.243 14.025 -3.1897 0.9966 0.5462 40570TIP3 H286816 2.154 5.391 13.998 1.6206 1.3522 -1.2103 40571TIP3 OH286817 10.341 8.957 9.867 -0.0479 -0.6917 0.1509 40571TIP3 H186818 10.271 8.964 9.932 1.5405 -0.1414 1.9057 40571TIP3 H286819 10.386 8.876 9.889 -0.8931 -1.7571 -1.8271 40572TIP3 OH286820 4.220 1.486 0.631 0.0019 -0.3258 0.1462 40572TIP3 H186821 4.145 1.544 0.639 1.1940 1.2159 0.5607 40572TIP3 H286822 4.198 1.410 0.685 -0.7652 0.6424 1.2353 40573TIP3 OH286823 11.718 11.426 4.643 -0.9275 -0.0078 -0.1027 40573TIP3 H186824 11.738 11.451 4.733 -0.1149 -1.7226 0.2404 40573TIP3 H286825 11.687 11.336 4.649 -1.2818 -0.0120 -1.5090 40574TIP3 OH286826 6.143 11.465 12.638 -0.1976 0.0549 -0.0022 40574TIP3 H186827 6.238 11.453 12.646 -0.2734 -0.1854 0.7012 40574TIP3 H286828 6.113 11.387 12.591 0.0932 0.7495 -1.3903 40575TIP3 OH286829 3.879 2.892 1.154 -0.5278 -0.5222 0.5967 40575TIP3 H186830 3.791 2.928 1.165 -1.2912 -2.0226 -0.3076 40575TIP3 H286831 3.893 2.838 1.233 0.1017 0.6716 1.3307 40576TIP3 OH286832 4.515 3.044 13.882 0.2473 -0.3650 0.6338 40576TIP3 H186833 4.454 3.118 13.882 -0.0930 -0.6471 0.3607 40576TIP3 H286834 4.490 2.992 13.806 1.5647 0.1292 -0.1739 40577TIP3 OH286835 3.426 5.069 9.173 -0.1078 -0.0217 0.4420 40577TIP3 H186836 3.499 5.082 9.234 -0.5236 -1.6977 1.3752 40577TIP3 H286837 3.348 5.094 9.223 -0.3701 -0.5038 0.2826 40578TIP3 OH286838 11.371 2.805 2.175 -0.1533 0.0177 -0.4447 40578TIP3 H186839 11.358 2.871 2.244 0.1090 0.6957 -1.0256 40578TIP3 H286840 11.457 2.826 2.138 -0.2482 -0.4028 -0.9123 40579TIP3 OH286841 11.755 8.607 4.195 0.2852 0.0151 -0.0310 40579TIP3 H186842 11.827 8.561 4.239 0.3961 -0.8527 -1.0709 40579TIP3 H286843 11.798 8.655 4.124 0.1382 1.5888 0.8918 40580TIP3 OH286844 0.614 9.883 0.695 -0.8904 0.3691 -0.1231 40580TIP3 H186845 0.661 9.811 0.651 0.0182 -0.2853 1.7866 40580TIP3 H286846 0.542 9.840 0.741 0.6347 0.3192 2.4192 40581TIP3 OH286847 3.506 3.966 1.830 0.2156 -0.2952 -0.0943 40581TIP3 H186848 3.472 4.046 1.870 0.6892 -0.0025 -0.2624 40581TIP3 H286849 3.600 3.983 1.820 0.2916 -0.8113 -0.2804 40582TIP3 OH286850 1.574 8.274 10.223 -0.0138 0.0947 0.4197 40582TIP3 H186851 1.581 8.179 10.233 -0.9683 0.3174 5.2042 40582TIP3 H286852 1.646 8.309 10.275 -1.6201 1.9808 1.4973 40583TIP3 OH286853 11.517 0.517 10.121 0.2035 -0.2217 0.1120 40583TIP3 H186854 11.573 0.496 10.046 2.4347 2.8434 0.7149 40583TIP3 H286855 11.556 0.469 10.194 -0.2432 -0.9599 -0.1194 40584TIP3 OH286856 0.252 0.322 12.108 0.5695 -0.7336 -0.7293 40584TIP3 H186857 0.197 0.327 12.030 2.7017 0.3841 -2.2516 40584TIP3 H286858 0.253 0.412 12.143 2.4775 -0.3822 -1.5571 40585TIP3 OH286859 3.277 10.044 10.493 -0.5781 -0.3299 -0.1158 40585TIP3 H186860 3.322 9.983 10.552 0.0703 -0.1405 -0.4032 40585TIP3 H286861 3.283 10.129 10.536 -0.5979 -0.2924 -0.1860 40586TIP3 OH286862 4.433 11.388 3.087 -0.2560 -0.5832 -0.2160 40586TIP3 H186863 4.466 11.301 3.108 0.1053 -0.2010 0.8809 40586TIP3 H286864 4.494 11.420 3.020 1.1325 -0.2419 1.1391 40587TIP3 OH286865 4.500 0.988 2.379 0.0280 -0.1026 0.1996 40587TIP3 H186866 4.543 0.908 2.412 -1.1888 -1.4647 -1.3147 40587TIP3 H286867 4.526 0.992 2.287 -2.1805 -0.4098 -0.5038 40588TIP3 OH286868 11.750 2.936 2.746 -0.5291 0.6765 -0.1553 40588TIP3 H186869 11.797 3.019 2.756 -0.8801 0.7147 1.3654 40588TIP3 H286870 11.811 2.870 2.778 -0.3690 0.3725 -1.0700 40589TIP3 OH286871 8.892 2.089 3.265 -0.1254 0.3764 0.1609 40589TIP3 H186872 8.984 2.084 3.290 0.1160 -1.0397 -0.8539 40589TIP3 H286873 8.890 2.153 3.193 0.7158 -2.0296 -2.1610 40590TIP3 OH286874 6.295 11.164 0.472 -0.4629 -0.2119 0.6107 40590TIP3 H186875 6.277 11.215 0.393 -0.2111 1.2525 1.4652 40590TIP3 H286876 6.391 11.160 0.477 -0.4790 -0.0964 0.9805 40591TIP3 OH286877 5.591 10.361 13.007 -0.0982 0.8542 0.3513 40591TIP3 H186878 5.609 10.397 12.920 0.4543 0.5425 0.3289 40591TIP3 H286879 5.655 10.290 13.016 -0.0911 0.9469 1.0503 40592TIP3 OH286880 9.653 8.357 13.727 0.4029 0.2387 -0.4970 40592TIP3 H186881 9.692 8.269 13.727 -0.4813 -0.1791 -1.8388 40592TIP3 H286882 9.728 8.416 13.731 1.0561 -0.5586 -0.5415 40593TIP3 OH286883 10.904 2.344 11.981 0.6800 0.4606 -0.2689 40593TIP3 H186884 10.893 2.263 12.031 2.6146 0.3362 0.0331 40593TIP3 H286885 10.905 2.413 12.048 -0.8573 0.7739 -0.5165 40594TIP3 OH286886 2.670 9.923 10.346 -0.2332 -0.0714 0.1622 40594TIP3 H186887 2.582 9.885 10.339 -0.9038 1.5591 -0.9022 40594TIP3 H286888 2.655 10.018 10.350 1.5050 0.3173 -1.1663 40595TIP3 OH286889 4.058 1.660 13.707 -0.1865 -0.9188 0.7595 40595TIP3 H186890 3.975 1.666 13.753 -1.0049 -2.3777 -0.4247 40595TIP3 H286891 4.050 1.581 13.653 1.3763 -0.2566 -0.5432 40596TIP3 OH286892 10.087 5.095 10.028 0.2924 -0.1244 0.1163 40596TIP3 H186893 10.037 5.158 10.080 -0.3717 -0.7104 0.2039 40596TIP3 H286894 10.021 5.035 9.993 0.6848 0.4155 -1.6485 40597TIP3 OH286895 4.008 1.245 11.937 0.1312 0.2437 -0.0539 40597TIP3 H186896 4.085 1.209 11.892 -0.0170 -2.1296 1.3860 40597TIP3 H286897 4.043 1.285 12.016 -0.1183 -1.6621 1.0723 40598TIP3 OH286898 3.809 4.938 12.464 -0.2018 0.0008 -0.5783 40598TIP3 H186899 3.861 4.924 12.385 1.5646 0.5044 0.4371 40598TIP3 H286900 3.761 5.019 12.447 0.9977 0.6977 -0.7549 40599TIP3 OH286901 4.175 8.625 12.108 -0.2022 0.7110 0.2869 40599TIP3 H186902 4.148 8.561 12.173 -1.7005 -0.2144 -1.1528 40599TIP3 H286903 4.268 8.609 12.095 -0.3602 -0.5693 0.6258 40600TIP3 OH286904 5.295 8.716 3.522 -0.7183 0.5431 -0.1919 40600TIP3 H186905 5.249 8.686 3.600 -0.7567 1.0413 -0.0195 40600TIP3 H286906 5.235 8.779 3.481 -1.1943 -0.5434 -1.2486 40601TIP3 OH286907 7.070 8.935 11.527 -0.2599 -0.2062 0.7723 40601TIP3 H186908 7.085 8.887 11.445 0.0721 -0.5039 1.0054 40601TIP3 H286909 7.137 8.902 11.587 -0.3822 0.1478 1.1079 40602TIP3 OH286910 0.081 9.951 9.413 0.2370 -0.3374 0.7997 40602TIP3 H186911 0.115 10.004 9.485 -0.4196 1.0018 0.1599 40602TIP3 H286912 0.158 9.935 9.358 -0.0406 2.9107 -0.7866 40603TIP3 OH286913 8.630 8.067 1.147 -0.6893 -0.2487 -0.4833 40603TIP3 H186914 8.564 7.999 1.133 -1.0271 0.2768 -1.5651 40603TIP3 H286915 8.688 8.061 1.072 -1.8020 1.8323 -1.5995 40604TIP3 OH286916 0.053 5.516 2.655 -0.3546 0.3699 -0.1717 40604TIP3 H186917 12.257 5.507 2.578 -0.1150 -0.2689 -0.2835 40604TIP3 H286918 0.094 5.602 2.644 -1.5798 1.0257 0.1183 40605TIP3 OH286919 10.654 8.729 12.983 0.4362 -0.2681 -0.2398 40605TIP3 H186920 10.564 8.722 13.016 0.5456 -0.3416 0.0537 40605TIP3 H286921 10.647 8.717 12.889 -0.2046 2.2978 -0.6031 40606TIP3 OH286922 9.742 5.484 10.869 0.6863 -0.6481 -0.3250 40606TIP3 H186923 9.714 5.421 10.935 0.9205 -0.8933 -0.4561 40606TIP3 H286924 9.835 5.498 10.888 0.3761 0.5204 0.4084 40607TIP3 OH286925 5.576 3.355 10.728 0.2112 0.1137 0.2160 40607TIP3 H186926 5.564 3.392 10.815 0.5187 1.2182 -0.1915 40607TIP3 H286927 5.670 3.358 10.714 0.1600 -0.0281 -0.1581 40608TIP3 OH286928 2.729 1.110 2.721 -0.0150 0.4313 0.3514 40608TIP3 H186929 2.701 1.024 2.753 -2.3657 1.4764 1.3401 40608TIP3 H286930 2.825 1.109 2.728 -0.0755 -1.6531 1.4683 40609TIP3 OH286931 11.369 6.466 4.913 0.1595 0.0536 0.0455 40609TIP3 H186932 11.351 6.385 4.961 -0.1854 0.0545 -0.0752 40609TIP3 H286933 11.449 6.448 4.865 -0.2888 -0.4674 -0.5268 40610TIP3 OH286934 9.525 1.999 0.364 0.2877 0.3595 0.0539 40610TIP3 H186935 9.475 1.971 0.440 0.4507 -0.7749 -0.2366 40610TIP3 H286936 9.559 1.918 0.326 1.4547 1.0105 -0.3685 40611TIP3 OH286937 8.286 2.545 1.971 -0.7326 -0.8156 -0.0731 40611TIP3 H186938 8.278 2.632 1.933 -0.6905 -0.9279 -0.3456 40611TIP3 H286939 8.352 2.554 2.040 -0.3766 -0.7356 -0.4192 40612TIP3 OH286940 4.178 3.953 10.707 0.4382 0.0575 -0.5575 40612TIP3 H186941 4.134 3.999 10.778 0.5342 -0.1397 -0.3718 40612TIP3 H286942 4.264 3.932 10.741 0.0595 -1.1202 -0.2911 40613TIP3 OH286943 10.071 4.935 2.134 0.0407 -0.2146 -0.7909 40613TIP3 H186944 10.090 4.976 2.218 1.5561 0.6926 -1.5303 40613TIP3 H286945 10.112 4.992 2.069 -2.0534 -0.2889 -2.2599 40614TIP3 OH286946 8.527 9.282 4.278 0.1562 -0.3672 -0.4938 40614TIP3 H186947 8.484 9.309 4.359 -1.8985 -3.2129 -0.4515 40614TIP3 H286948 8.516 9.357 4.219 1.5320 1.6897 1.7090 40615TIP3 OH286949 5.545 3.236 12.319 0.3539 0.4107 0.0382 40615TIP3 H186950 5.493 3.293 12.375 1.1160 -0.9655 2.2584 40615TIP3 H286951 5.485 3.166 12.293 -0.1525 1.3366 -1.4099 40616TIP3 OH286952 4.319 1.128 1.747 0.2625 0.3485 -0.5537 40616TIP3 H186953 4.286 1.040 1.765 1.5468 0.0861 0.6951 40616TIP3 H286954 4.341 1.127 1.654 0.4364 -0.7084 -0.5135 40617TIP3 OH286955 12.247 3.530 11.807 -0.7075 0.7091 0.0711 40617TIP3 H186956 12.214 3.614 11.776 -0.1716 0.6372 -0.7452 40617TIP3 H286957 0.080 3.545 11.819 -0.4631 0.0296 -0.8576 40618TIP3 OH286958 2.624 5.148 10.463 0.1862 -0.4815 1.1113 40618TIP3 H186959 2.684 5.134 10.389 -1.6213 -0.1396 -0.5052 40618TIP3 H286960 2.566 5.072 10.461 -0.2919 -0.1456 1.7814 40619TIP3 OH286961 1.143 0.359 11.754 0.1447 -0.3050 0.3350 40619TIP3 H186962 1.189 0.434 11.718 -0.8448 0.1897 0.0716 40619TIP3 H286963 1.175 0.284 11.702 0.3368 0.0868 -0.1155 40620TIP3 OH286964 5.414 0.351 1.931 0.7016 0.0892 0.7438 40620TIP3 H186965 5.500 0.387 1.911 1.5622 -2.3480 -0.3240 40620TIP3 H286966 5.403 0.278 1.870 -2.7496 1.0998 -0.0980 40621TIP3 OH286967 4.406 11.781 2.235 0.0672 -0.3987 -0.4895 40621TIP3 H186968 4.484 11.834 2.219 1.2712 -1.4673 1.4978 40621TIP3 H286969 4.336 11.846 2.246 1.3119 0.7968 0.9371 40622TIP3 OH286970 1.039 3.050 1.448 0.0850 0.2019 -0.4722 40622TIP3 H186971 1.018 2.957 1.456 -1.5116 0.6473 1.3000 40622TIP3 H286972 1.119 3.052 1.396 1.0547 -2.2810 0.7499 40623TIP3 OH286973 4.365 10.137 0.973 0.4644 -0.9351 -0.1547 40623TIP3 H186974 4.275 10.121 1.003 1.1007 -2.1545 1.2370 40623TIP3 H286975 4.366 10.229 0.948 -1.0839 -0.8064 0.1460 40624TIP3 OH286976 9.480 1.954 4.124 0.7082 -0.6365 0.2133 40624TIP3 H186977 9.449 1.864 4.127 1.7462 -0.9711 2.1749 40624TIP3 H286978 9.562 1.949 4.074 1.2745 -0.9725 1.1533 40625TIP3 OH286979 1.375 1.519 9.651 0.5736 -0.3894 0.1703 40625TIP3 H186980 1.361 1.447 9.590 -2.5092 0.2071 0.0372 40625TIP3 H286981 1.388 1.596 9.595 -4.5726 0.6261 -0.1363 40626TIP3 OH286982 11.593 8.275 12.963 0.1651 -0.3339 -0.6336 40626TIP3 H186983 11.573 8.208 13.028 2.1436 2.2151 2.9666 40626TIP3 H286984 11.510 8.321 12.951 0.1883 0.7337 2.3158 40627TIP3 OH286985 10.394 7.256 0.352 -0.3496 -0.0032 0.4150 40627TIP3 H186986 10.300 7.254 0.332 0.0830 -0.6989 -1.8765 40627TIP3 H286987 10.430 7.184 0.300 1.4738 0.3419 1.1556 40628TIP3 OH286988 4.263 0.725 0.649 -0.0522 0.2699 -0.3002 40628TIP3 H186989 4.321 0.665 0.696 1.8479 2.4090 0.2597 40628TIP3 H286990 4.283 0.709 0.556 2.1050 1.4873 -0.1116 40629TIP3 OH286991 12.127 1.676 13.489 -0.1234 0.2531 -0.0682 40629TIP3 H186992 12.126 1.599 13.432 0.0308 -1.9850 2.6990 40629TIP3 H286993 12.204 1.664 13.544 -0.3380 2.2105 0.7422 40630TIP3 OH286994 3.293 1.844 10.029 -0.3779 -0.2875 -0.0916 40630TIP3 H186995 3.263 1.753 10.040 -1.2043 0.0266 0.3461 40630TIP3 H286996 3.362 1.855 10.094 0.3610 -0.8695 -0.7604 40631TIP3 OH286997 7.310 10.102 11.217 0.2701 -0.5276 -0.1386 40631TIP3 H186998 7.349 10.170 11.272 0.5397 -0.2868 -0.6184 40631TIP3 H286999 7.243 10.062 11.272 0.8451 -0.6008 0.5286 40632TIP3 OH287000 7.327 1.232 12.169 -0.0588 -0.2212 0.6469 40632TIP3 H187001 7.327 1.143 12.203 -1.6044 -0.0117 1.2813 40632TIP3 H287002 7.255 1.234 12.106 0.4489 0.3935 0.0640 40633TIP3 OH287003 1.054 5.664 9.390 -0.8902 0.2104 -0.4804 40633TIP3 H187004 0.968 5.702 9.373 -2.1160 -2.1416 0.1303 40633TIP3 H287005 1.040 5.602 9.461 1.0597 -1.1184 -1.1713 40634TIP3 OH287006 11.069 11.882 10.405 -0.4720 -0.3566 0.3144 40634TIP3 H187007 11.157 11.920 10.394 -0.3106 -0.5276 1.0054 40634TIP3 H287008 11.043 11.859 10.316 -0.3354 0.8304 -0.0596 40635TIP3 OH287009 10.021 11.452 10.702 0.4295 -0.1427 0.3445 40635TIP3 H187010 9.966 11.496 10.638 0.9397 -0.3991 -0.2842 40635TIP3 H287011 10.093 11.513 10.719 0.5603 -0.2805 0.2952 40636TIP3 OH287012 0.395 6.965 10.173 0.6432 -0.4251 0.6618 40636TIP3 H187013 0.400 7.019 10.094 -0.5788 -0.4564 0.5428 40636TIP3 H287014 0.317 6.996 10.219 0.6422 -1.2307 1.2351 40637TIP3 OH287015 4.373 11.682 0.133 -0.3397 -0.1102 0.7647 40637TIP3 H187016 4.394 11.756 0.075 -0.2588 -1.4919 -1.0641 40637TIP3 H287017 4.280 11.666 0.119 0.2167 -2.1221 -1.1158 40638TIP3 OH287018 11.766 9.150 9.235 -0.4289 0.1870 0.6041 40638TIP3 H187019 11.801 9.238 9.221 0.4654 -0.1500 0.7096 40638TIP3 H287020 11.711 9.134 9.159 -0.0171 0.5485 0.2283 40639TIP3 OH287021 0.709 10.012 10.567 0.4800 0.3259 0.1897 40639TIP3 H187022 0.680 9.946 10.503 0.3596 0.1619 0.4130 40639TIP3 H287023 0.684 9.975 10.652 0.4619 0.6340 0.3181 40640TIP3 OH287024 11.009 6.820 13.310 0.0243 0.2022 0.2079 40640TIP3 H187025 10.949 6.798 13.239 1.0331 0.5632 -0.7763 40640TIP3 H287026 11.017 6.915 13.306 0.3556 0.1907 0.5894 40641TIP3 OH287027 1.381 4.995 2.313 0.0550 -0.0785 -0.8546 40641TIP3 H187028 1.413 5.085 2.304 0.0342 -0.0398 -0.5618 40641TIP3 H287029 1.455 4.946 2.346 0.0614 -0.1671 -1.0003 40642TIP3 OH287030 11.337 3.758 0.210 -0.5439 0.3273 -0.1171 40642TIP3 H187031 11.304 3.846 0.196 2.0538 1.2917 -0.5788 40642TIP3 H287032 11.320 3.712 0.128 -0.3421 0.9293 -0.4985 40643TIP3 OH287033 1.436 3.636 0.747 -0.2543 -0.6435 0.2488 40643TIP3 H187034 1.528 3.607 0.745 0.6851 1.9959 -2.8997 40643TIP3 H287035 1.428 3.682 0.830 1.0180 -1.6122 0.9528 40644TIP3 OH287036 1.065 0.239 12.865 -0.0367 0.2235 -0.5712 40644TIP3 H187037 1.128 0.270 12.930 -1.7521 -0.6316 1.6389 40644TIP3 H287038 1.118 0.217 12.788 2.6973 -2.5261 1.8706 40645TIP3 OH287039 3.014 12.103 13.073 -0.5241 -0.2477 0.0062 40645TIP3 H187040 2.945 12.100 13.006 -0.1026 0.4460 -0.4737 40645TIP3 H287041 2.999 12.186 13.119 1.6899 1.4268 -2.0158 40646TIP3 OH287042 1.987 1.143 13.555 0.5912 -0.3254 0.0571 40646TIP3 H187043 2.023 1.225 13.522 -0.9895 0.3712 -0.0167 40646TIP3 H287044 2.048 1.116 13.624 1.6737 0.3683 -0.5929 40647TIP3 OH287045 3.731 5.211 10.954 -0.1788 -0.3558 0.1330 40647TIP3 H187046 3.698 5.221 11.043 0.6733 0.6820 0.3417 40647TIP3 H287047 3.657 5.234 10.898 -0.1626 0.8859 0.5919 40648TIP3 OH287048 10.447 11.572 10.206 -0.1362 0.5446 -0.1679 40648TIP3 H187049 10.432 11.623 10.126 -1.1224 -1.5762 -1.4085 40648TIP3 H287050 10.360 11.537 10.228 0.5241 -0.7150 0.5175 40649TIP3 OH287051 9.624 8.826 12.252 -0.1165 -0.2712 0.0310 40649TIP3 H187052 9.589 8.842 12.340 1.1816 -0.1605 0.5385 40649TIP3 H287053 9.703 8.776 12.266 0.1492 -0.1862 -1.0814 40650TIP3 OH287054 5.499 3.293 14.074 0.0788 0.2268 0.1292 40650TIP3 H187055 5.511 3.252 14.159 -1.0885 -1.7108 -0.5883 40650TIP3 H287056 5.500 3.221 14.012 0.2516 1.5359 -1.4587 40651TIP3 OH287057 8.083 6.270 13.970 0.1409 0.3354 0.1159 40651TIP3 H187058 8.025 6.345 13.961 1.4510 1.4356 0.4543 40651TIP3 H287059 8.025 6.195 13.980 -1.2117 1.4863 1.3081 40652TIP3 OH287060 4.593 8.634 11.524 -0.2054 -0.4011 0.0756 40652TIP3 H187061 4.565 8.594 11.442 0.5115 0.1504 -0.4530 40652TIP3 H287062 4.682 8.601 11.537 -0.3703 -0.6127 0.7248 40653TIP3 OH287063 10.978 4.566 8.751 -0.2678 -0.3027 -0.4199 40653TIP3 H187064 10.998 4.476 8.727 -0.3770 -0.8694 1.4685 40653TIP3 H287065 10.886 4.565 8.776 -0.7123 0.6966 -1.9159 40654TIP3 OH287066 11.308 6.719 0.605 0.2424 -0.3345 -0.4243 40654TIP3 H187067 11.238 6.654 0.616 -1.0254 0.9440 -0.7667 40654TIP3 H287068 11.303 6.773 0.684 -0.4733 0.9665 -1.3217 40655TIP3 OH287069 8.460 7.650 11.980 -0.0862 -0.0046 -1.2358 40655TIP3 H187070 8.467 7.745 11.995 -0.0818 -0.1635 -0.1710 40655TIP3 H287071 8.544 7.626 11.941 -0.3081 0.5199 -2.0756 40656TIP3 OH287072 2.003 7.080 13.330 -0.4296 -0.2243 -0.2822 40656TIP3 H187073 1.993 7.095 13.424 1.5544 0.8427 -0.2005 40656TIP3 H287074 2.024 6.987 13.323 -0.1356 -0.2121 0.3689 40657TIP3 OH287075 2.233 9.005 13.400 0.1538 -0.3588 -0.1489 40657TIP3 H187076 2.151 8.957 13.416 0.2906 -0.8680 -0.9510 40657TIP3 H287077 2.257 9.040 13.486 -1.9254 1.4620 -0.2172 40658TIP3 OH287078 2.061 11.714 13.197 0.7194 -0.1411 -0.0196 40658TIP3 H187079 2.047 11.806 13.173 1.2981 -0.0795 -0.1482 40658TIP3 H287080 2.099 11.718 13.284 -2.2696 -0.4019 1.4125 40659TIP3 OH287081 5.008 11.598 2.596 -0.2757 -0.0288 0.1077 40659TIP3 H187082 4.983 11.519 2.643 1.4142 0.5202 2.0441 40659TIP3 H287083 5.065 11.567 2.525 0.7606 -0.5600 1.1362 40660TIP3 OH287084 9.641 6.582 11.346 -0.6541 0.0884 -0.1633 40660TIP3 H187085 9.592 6.573 11.265 -1.6769 -0.8583 0.5286 40660TIP3 H287086 9.587 6.540 11.412 1.0911 -1.0158 0.6553 40661TIP3 OH287087 6.149 2.943 2.265 0.4073 -0.1363 -0.6827 40661TIP3 H187088 6.211 2.964 2.335 -0.6810 -0.6189 0.4626 40661TIP3 H287089 6.125 3.028 2.227 1.1496 0.1106 -0.6125 40662TIP3 OH287090 4.338 6.332 3.420 -0.3245 -0.1295 -0.0583 40662TIP3 H187091 4.373 6.249 3.453 0.0382 0.3880 0.9151 40662TIP3 H287092 4.247 6.333 3.448 -1.8287 -2.2704 -4.0841 40663TIP3 OH287093 9.344 2.045 9.498 0.0596 -0.2046 1.1164 40663TIP3 H187094 9.276 1.995 9.452 0.4170 -0.2512 0.6240 40663TIP3 H287095 9.414 1.981 9.513 0.7395 0.2432 0.0257 40664TIP3 OH287096 11.823 11.038 0.799 0.2125 -1.0083 0.3219 40664TIP3 H187097 11.791 10.950 0.777 -1.1854 -0.8370 1.5464 40664TIP3 H287098 11.744 11.092 0.804 1.0659 0.3783 -0.5614 40665TIP3 OH287099 5.824 6.172 10.163 -0.1131 -0.3605 0.4836 40665TIP3 H187100 5.743 6.123 10.148 -0.4378 0.5895 -1.0381 40665TIP3 H287101 5.802 6.263 10.141 1.3398 -0.0744 0.1124 40666TIP3 OH287102 1.491 4.075 9.211 0.1571 0.0280 -0.2576 40666TIP3 H187103 1.515 3.992 9.253 -2.7352 -0.7784 0.0519 40666TIP3 H287104 1.562 4.135 9.233 0.2062 -1.1392 3.4114 40667TIP3 OH287105 10.603 6.109 10.427 -0.0716 0.1535 -0.1412 40667TIP3 H187106 10.510 6.132 10.432 0.1562 1.0006 0.4185 40667TIP3 H287107 10.647 6.180 10.474 0.8421 -0.3381 -0.2498 40668TIP3 OH287108 8.927 0.664 3.241 0.6854 0.2416 0.1745 40668TIP3 H187109 8.930 0.689 3.148 -1.9108 -0.1742 -0.0969 40668TIP3 H287110 8.913 0.747 3.287 1.5888 0.3995 0.1853 40669TIP3 OH287111 6.187 10.894 3.782 0.3644 0.3990 -0.1547 40669TIP3 H187112 6.092 10.887 3.780 0.3140 0.5554 1.0054 40669TIP3 H287113 6.205 10.960 3.849 1.2579 1.1932 -1.1414 40670TIP3 OH287114 3.119 10.516 0.050 -0.2469 -0.4081 0.8174 40670TIP3 H187115 3.071 10.438 0.020 -2.7141 1.2972 0.0172 40670TIP3 H287116 3.134 10.566 14.203 -0.3083 0.7539 1.5151 40671TIP3 OH287117 1.943 10.297 4.989 0.4119 -0.1475 0.5508 40671TIP3 H187118 1.997 10.339 5.056 -0.7894 0.0363 1.4353 40671TIP3 H287119 1.855 10.299 5.025 -0.2456 -0.1837 -0.9813 40672TIP3 OH287120 5.309 6.586 11.230 -0.0168 0.1383 0.0562 40672TIP3 H187121 5.324 6.636 11.310 -2.3689 -0.0401 0.7009 40672TIP3 H287122 5.353 6.502 11.244 2.3606 1.2677 -0.2557 40673TIP3 OH287123 3.392 11.864 12.337 -0.1032 -0.5683 0.1659 40673TIP3 H187124 3.440 11.939 12.373 0.9619 -1.2960 0.3135 40673TIP3 H287125 3.407 11.794 12.401 1.2842 -1.7153 -1.3446 40674TIP3 OH287126 2.761 1.756 9.409 -0.1296 -0.1200 0.4141 40674TIP3 H187127 2.841 1.761 9.461 0.4605 -0.4100 -0.4472 40674TIP3 H287128 2.742 1.663 9.403 -0.6929 -0.0357 0.8475 40675TIP3 OH287129 7.968 8.267 1.012 0.3503 -0.4677 0.0904 40675TIP3 H187130 7.979 8.310 0.927 1.4009 -1.2311 -0.1755 40675TIP3 H287131 7.953 8.339 1.073 1.2490 0.2285 -0.4785 40676TIP3 OH287132 4.457 0.624 10.826 0.4123 0.1016 0.2052 40676TIP3 H187133 4.408 0.590 10.752 0.2844 -0.3571 0.4951 40676TIP3 H287134 4.418 0.710 10.844 -0.3117 -0.2693 0.4501 40677TIP3 OH287135 0.766 7.023 12.325 0.4101 0.3859 0.0500 40677TIP3 H187136 0.750 7.020 12.230 0.0449 -1.4619 0.1274 40677TIP3 H287137 0.680 7.041 12.363 0.1674 -0.7465 0.0829 40678TIP3 OH287138 4.196 8.375 4.068 -0.6470 -0.3598 0.2355 40678TIP3 H187139 4.176 8.468 4.054 -1.3227 -0.4921 0.2661 40678TIP3 H287140 4.229 8.372 4.158 2.1801 0.2596 -0.6975 40679TIP3 OH287141 3.474 8.756 12.305 -0.4035 0.3028 -0.2439 40679TIP3 H187142 3.480 8.720 12.393 -5.0547 1.3159 0.7325 40679TIP3 H287143 3.503 8.847 12.314 1.1286 -0.1522 -0.3130 40680TIP3 OH287144 3.743 5.137 1.001 0.5645 1.0504 -0.1659 40680TIP3 H187145 3.789 5.162 0.921 1.0413 3.0407 0.6674 40680TIP3 H287146 3.812 5.130 1.067 0.3040 -1.5326 -0.0753 40681TIP3 OH287147 6.851 4.031 0.734 -0.4528 0.3929 0.1129 40681TIP3 H187148 6.875 4.090 0.806 0.8057 -1.2260 1.0687 40681TIP3 H287149 6.894 4.068 0.657 1.3342 0.1019 0.9266 40682TIP3 OH287150 1.362 11.002 1.694 -0.1439 -0.3523 -0.4536 40682TIP3 H187151 1.325 11.056 1.763 2.1134 -0.6139 1.0745 40682TIP3 H287152 1.355 10.912 1.727 0.2671 -0.5564 -0.9029 40683TIP3 OH287153 10.856 11.170 5.230 0.5182 0.0866 -0.1012 40683TIP3 H187154 10.806 11.196 5.307 2.7254 1.6667 0.9264 40683TIP3 H287155 10.854 11.247 5.173 0.7514 -0.2661 -0.5920 40684TIP3 OH287156 2.524 0.246 13.027 0.2988 -0.0099 0.0814 40684TIP3 H187157 2.609 0.289 13.031 -0.1196 1.0087 -1.1190 40684TIP3 H287158 2.472 0.287 13.096 0.7262 -0.5462 0.7325 40685TIP3 OH287159 10.027 9.028 4.061 -0.0137 1.0650 -0.5484 40685TIP3 H187160 10.096 8.964 4.082 -0.6332 0.3765 -0.5789 40685TIP3 H287161 9.946 8.978 4.067 -0.3965 1.4773 -2.0845 40686TIP3 OH287162 9.814 5.514 10.289 -0.6128 -0.2112 0.0296 40686TIP3 H187163 9.734 5.472 10.317 0.3069 -1.2592 1.1852 40686TIP3 H287164 9.852 5.550 10.369 0.6483 -0.7758 -0.2859 40687TIP3 OH287165 5.995 2.799 12.151 -0.0870 -0.0624 0.4068 40687TIP3 H187166 5.905 2.780 12.125 -1.4195 2.6615 2.4777 40687TIP3 H287167 6.017 2.729 12.213 -0.3185 -1.3423 -0.9047 40688TIP3 OH287168 0.587 7.388 9.116 -0.0448 0.2036 -0.0236 40688TIP3 H187169 0.533 7.381 9.037 0.4544 -0.1481 -0.3376 40688TIP3 H287170 0.630 7.473 9.108 -0.1242 0.2409 -0.0514 40689TIP3 OH287171 4.083 7.109 0.627 0.7746 0.3380 0.1339 40689TIP3 H187172 4.109 7.130 0.716 -0.3670 1.4717 0.2216 40689TIP3 H287173 4.128 7.174 0.573 0.7379 0.2244 -0.0345 40690TIP3 OH287174 5.881 2.871 1.356 0.0389 -0.2286 0.4082 40690TIP3 H187175 5.840 2.873 1.443 0.5964 0.2701 0.6687 40690TIP3 H287176 5.870 2.780 1.327 -1.5176 -0.0252 0.3257 40691TIP3 OH287177 9.958 5.078 13.177 0.0575 -0.1867 -0.3473 40691TIP3 H187178 9.964 5.163 13.135 -0.7218 -0.6661 -1.4509 40691TIP3 H287179 10.042 5.069 13.224 -0.2053 1.5399 0.5341 40692TIP3 OH287180 10.817 8.788 13.967 -0.0842 -0.3001 -0.1896 40692TIP3 H187181 10.870 8.830 13.900 -0.3553 -0.0699 -0.2665 40692TIP3 H287182 10.876 8.775 14.041 0.9848 -3.0988 -1.4087 40693TIP3 OH287183 9.136 3.072 4.049 0.3869 0.1405 -0.6192 40693TIP3 H187184 9.177 3.011 4.110 -1.2794 -0.6667 -0.2334 40693TIP3 H287185 9.092 3.136 4.105 1.3261 1.1498 -1.0179 40694TIP3 OH287186 11.332 6.798 0.852 0.0099 0.8942 0.3551 40694TIP3 H187187 11.418 6.763 0.876 0.1594 -0.3398 -1.7478 40694TIP3 H287188 11.308 6.855 0.925 1.4168 -0.7751 2.2238 40695TIP3 OH287189 6.679 0.884 11.601 0.4883 0.5827 0.1395 40695TIP3 H187190 6.620 0.822 11.644 0.1244 1.1562 0.4803 40695TIP3 H287191 6.737 0.913 11.671 0.4495 0.8755 0.0479 40696TIP3 OH287192 11.633 11.404 10.111 0.8135 0.2632 0.5045 40696TIP3 H187193 11.568 11.354 10.160 0.5750 1.1226 1.0748 40696TIP3 H287194 11.696 11.433 10.177 0.9417 0.7229 0.1862 40697TIP3 OH287195 8.335 5.339 11.181 0.4851 0.2247 0.3552 40697TIP3 H187196 8.408 5.367 11.127 0.9762 -1.0829 0.3251 40697TIP3 H287197 8.293 5.421 11.209 1.6852 0.9727 0.0138 40698TIP3 OH287198 9.143 0.933 13.458 -0.9918 0.0817 -0.7492 40698TIP3 H187199 9.153 1.028 13.469 -3.1070 0.2037 0.5530 40698TIP3 H287200 9.102 0.923 13.372 -2.5125 0.5105 -0.0978 40699TIP3 OH287201 10.611 6.873 13.515 0.2591 -0.1090 -0.5586 40699TIP3 H187202 10.654 6.958 13.523 0.1127 0.3305 -3.4557 40699TIP3 H287203 10.683 6.811 13.503 0.4718 -0.7440 2.9757 40700TIP3 OH287204 11.505 11.411 1.743 -0.4278 0.3254 0.3912 40700TIP3 H187205 11.492 11.497 1.705 0.1909 -0.0972 -0.8180 40700TIP3 H287206 11.451 11.411 1.822 1.0872 2.5040 1.5251 40701TIP3 OH287207 9.724 12.188 2.451 0.1742 0.2898 -0.0476 40701TIP3 H187208 9.795 12.171 2.389 0.4287 1.4896 -0.0987 40701TIP3 H287209 9.652 12.220 2.397 0.4929 1.6184 0.2942 40702TIP3 OH287210 3.073 1.815 5.103 -0.4181 -0.4852 -0.2622 40702TIP3 H187211 3.010 1.831 5.033 -0.1221 2.7153 0.0329 40702TIP3 H287212 3.043 1.871 5.175 1.3291 -0.8671 0.8242 40703TIP3 OH287213 9.339 6.835 1.991 0.4758 -0.0395 -0.0777 40703TIP3 H187214 9.333 6.928 1.968 -1.6600 -0.2810 -0.7539 40703TIP3 H287215 9.375 6.834 2.079 -1.6490 1.6246 0.9068 40704TIP3 OH287216 2.560 2.427 1.375 -0.4783 -0.7152 0.7017 40704TIP3 H187217 2.585 2.485 1.447 -1.3202 0.7110 -0.1180 40704TIP3 H287218 2.507 2.482 1.317 0.3827 -1.7698 -1.1509 40705TIP3 OH287219 7.642 11.123 13.656 0.2771 0.3910 -0.5831 40705TIP3 H187220 7.654 11.029 13.672 -1.6569 0.1383 -0.2953 40705TIP3 H287221 7.547 11.137 13.667 0.3811 2.2015 -1.5666 40706TIP3 OH287222 2.033 9.049 10.622 -0.7743 0.0147 -0.3782 40706TIP3 H187223 2.057 9.100 10.544 0.4292 -0.4902 -0.3576 40706TIP3 H287224 2.026 8.959 10.591 -0.1123 -0.2169 0.1229 40707TIP3 OH287225 2.417 8.939 12.095 0.2849 0.9022 -0.2176 40707TIP3 H187226 2.373 9.012 12.052 -3.0780 -0.0337 1.3189 40707TIP3 H287227 2.412 8.867 12.031 -1.6775 0.4584 0.3756 40708TIP3 OH287228 11.963 6.742 0.173 -0.2456 -0.0897 0.3325 40708TIP3 H187229 11.914 6.680 0.119 0.8085 -0.2726 -0.4470 40708TIP3 H287230 12.023 6.688 0.224 1.1134 0.2854 -0.7981 40709TIP3 OH287231 2.476 8.505 3.625 0.8327 0.5968 -0.1221 40709TIP3 H187232 2.433 8.564 3.687 -0.2530 -0.3254 0.0331 40709TIP3 H287233 2.432 8.523 3.542 0.1436 -0.3274 0.0293 40710TIP3 OH287234 10.638 0.073 0.593 -0.4971 -0.2441 -0.2040 40710TIP3 H187235 10.684 0.056 0.675 -2.1084 -0.9286 0.6202 40710TIP3 H287236 10.626 12.248 0.554 -1.7437 -0.1868 0.0107 40711TIP3 OH287237 6.012 7.261 0.141 -0.0812 -0.0115 -0.3750 40711TIP3 H187238 6.099 7.232 0.168 0.1062 1.2020 0.3671 40711TIP3 H287239 5.976 7.305 0.218 -1.7671 -1.3385 -0.3345 40712TIP3 OH287240 11.992 10.723 4.114 -0.1309 0.0556 0.2448 40712TIP3 H187241 12.039 10.688 4.038 2.8372 0.7165 1.6176 40712TIP3 H287242 11.900 10.721 4.089 0.6926 -0.1018 -3.2014 40713TIP3 OH287243 9.833 8.611 9.465 0.0180 -0.4231 0.5212 40713TIP3 H187244 9.777 8.573 9.396 -0.5252 0.2825 0.5583 40713TIP3 H287245 9.820 8.705 9.457 0.8731 -0.2708 0.8304 40714TIP3 OH287246 10.909 11.105 0.636 -0.4124 -0.6955 0.4625 40714TIP3 H187247 10.884 11.109 0.544 -0.0279 1.7988 0.3965 40714TIP3 H287248 10.838 11.150 0.682 0.5161 0.1719 1.0865 40715TIP3 OH287249 0.493 7.375 11.683 -1.0437 0.6069 -0.4140 40715TIP3 H187250 0.584 7.359 11.657 -1.1933 -0.7071 -0.1844 40715TIP3 H287251 0.458 7.432 11.615 -0.0707 1.0813 -0.5362 40716TIP3 OH287252 5.459 10.456 8.806 0.0922 0.8968 0.2159 40716TIP3 H187253 5.407 10.436 8.884 3.1914 -0.2759 2.1467 40716TIP3 H287254 5.522 10.521 8.835 1.6846 0.0242 -1.1128 40717TIP3 OH287255 5.660 8.787 10.779 0.5400 -0.0538 0.4657 40717TIP3 H187256 5.656 8.736 10.698 -2.7200 2.1876 -1.0235 40717TIP3 H287257 5.716 8.861 10.757 1.2209 -0.4104 0.9612 40718TIP3 OH287258 1.817 3.768 9.633 -0.3398 -0.8016 -0.8969 40718TIP3 H187259 1.899 3.761 9.585 0.3255 -0.1158 0.1051 40718TIP3 H287260 1.773 3.684 9.618 1.5895 -2.1093 0.4395 40719TIP3 OH287261 9.231 8.995 2.900 0.2000 -0.2925 0.0847 40719TIP3 H187262 9.206 9.018 2.811 -2.3458 -0.6929 0.6334 40719TIP3 H287263 9.268 8.907 2.893 -2.0021 -1.2251 -0.3290 40720TIP3 OH287264 9.850 12.046 11.020 0.3220 -0.5892 -0.6611 40720TIP3 H187265 9.889 11.991 10.952 -0.8651 -1.5475 -0.5952 40720TIP3 H287266 9.770 12.000 11.046 1.2197 -0.7356 2.0987 40721TIP3 OH287267 10.218 9.458 11.349 -0.0619 0.3065 -0.3491 40721TIP3 H187268 10.149 9.398 11.377 -0.1760 0.5317 -0.1480 40721TIP3 H287269 10.238 9.431 11.260 0.7810 -0.8655 0.1698 40722TIP3 OH287270 8.599 11.107 4.695 -0.0162 0.1062 -0.0595 40722TIP3 H187271 8.639 11.172 4.754 1.7747 -1.5011 0.5867 40722TIP3 H287272 8.653 11.029 4.705 -2.2151 -1.5895 -0.6556 40723TIP3 OH287273 12.216 3.028 11.358 0.5100 -0.2270 0.1533 40723TIP3 H187274 12.131 2.985 11.350 -0.3384 1.4771 -0.2697 40723TIP3 H287275 12.239 3.054 11.269 0.8888 0.4250 0.4327 40724TIP3 OH287276 5.438 5.128 13.568 -0.2322 -0.4004 0.0825 40724TIP3 H187277 5.382 5.199 13.599 -0.6970 -0.4283 -0.6708 40724TIP3 H287278 5.398 5.048 13.603 -0.4896 -0.3962 -0.2000 40725TIP3 OH287279 6.599 7.558 12.942 -0.0095 -0.0270 0.0995 40725TIP3 H187280 6.607 7.541 13.036 0.9318 -1.1353 -0.1634 40725TIP3 H287281 6.597 7.471 12.902 0.7134 0.4326 -0.9849 40726TIP3 OH287282 1.444 1.949 12.221 -0.1155 -0.2871 -0.2900 40726TIP3 H187283 1.357 1.985 12.200 -0.3079 -0.2271 0.5646 40726TIP3 H287284 1.486 2.018 12.273 0.6060 -0.1585 -1.0174 40727TIP3 OH287285 0.621 8.539 0.318 -0.5262 0.6149 -0.3213 40727TIP3 H187286 0.627 8.491 0.401 -1.3003 1.4137 0.2142 40727TIP3 H287287 0.702 8.589 0.314 -0.5642 0.7150 0.0541 40728TIP3 OH287288 7.260 5.201 2.073 -0.2369 -0.6036 0.2802 40728TIP3 H187289 7.302 5.161 2.149 0.3888 0.8240 0.7193 40728TIP3 H287290 7.172 5.222 2.102 0.7821 2.4260 1.6218 40729TIP3 OH287291 5.822 7.286 12.682 -0.1919 -0.1070 -0.2319 40729TIP3 H187292 5.815 7.345 12.757 2.5718 1.8914 -1.3989 40729TIP3 H287293 5.792 7.201 12.716 -1.7564 1.3396 2.2711 40730TIP3 OH287294 11.778 8.625 11.325 -0.4923 0.1647 0.1353 40730TIP3 H187295 11.827 8.553 11.366 1.7299 1.0824 -0.7316 40730TIP3 H287296 11.757 8.684 11.396 -0.1771 -0.1707 0.5126 40731TIP3 OH287297 11.799 2.123 10.079 0.7457 0.3816 0.7216 40731TIP3 H187298 11.888 2.094 10.061 0.4687 0.0918 -0.2734 40731TIP3 H287299 11.799 2.216 10.059 0.3003 -0.0459 -1.5007 40732TIP3 OH287300 9.780 1.516 13.337 -0.0660 -0.5105 -0.5418 40732TIP3 H187301 9.767 1.422 13.336 3.8207 -1.3381 2.7311 40732TIP3 H287302 9.861 1.530 13.289 1.3765 0.5876 2.0280 40733TIP3 OH287303 3.951 2.527 3.766 -0.2055 0.7689 -1.3393 40733TIP3 H187304 3.950 2.577 3.847 1.9138 3.2752 -2.6701 40733TIP3 H287305 3.911 2.585 3.701 -1.2500 -0.8933 -2.2648 40734TIP3 OH287306 11.938 1.622 9.272 -0.3733 0.0009 0.3289 40734TIP3 H187307 11.886 1.649 9.196 -0.1513 0.2229 0.2565 40734TIP3 H287308 12.021 1.668 9.262 -0.9663 1.4101 1.6254 40735TIP3 OH287309 2.995 9.076 10.020 0.2015 0.8319 0.5121 40735TIP3 H187310 2.925 9.019 9.988 1.4699 0.4490 -1.8165 40735TIP3 H287311 3.055 9.018 10.066 -0.4544 0.9784 1.5652 40736TIP3 OH287312 2.759 10.247 2.247 0.0287 -0.0289 0.6812 40736TIP3 H187313 2.716 10.172 2.288 -1.9451 0.6106 -0.1140 40736TIP3 H287314 2.711 10.261 2.165 2.4051 0.1381 -0.7826 40737TIP3 OH287315 1.452 5.752 0.623 0.0768 0.1371 -0.5504 40737TIP3 H187316 1.526 5.736 0.681 0.0802 -0.6553 -0.7653 40737TIP3 H287317 1.436 5.846 0.630 0.5362 0.1657 0.1734 40738TIP3 OH287318 1.910 2.667 1.779 -0.2373 0.1837 0.9704 40738TIP3 H187319 1.869 2.678 1.693 -1.8351 -0.4808 1.6144 40738TIP3 H287320 1.924 2.573 1.787 -0.7076 0.1734 1.7068 40739TIP3 OH287321 9.338 11.923 1.071 -0.5117 -0.2039 -0.9976 40739TIP3 H187322 9.371 11.876 0.994 1.6729 0.2196 -0.3995 40739TIP3 H287323 9.368 11.870 1.145 -0.7283 0.5013 -0.3994 40740TIP3 OH287324 5.910 9.549 14.134 -0.0429 0.1807 -0.7567 40740TIP3 H187325 5.914 9.613 14.063 0.6633 -1.6114 -2.4157 40740TIP3 H287326 6.000 9.544 14.167 -0.3819 1.0688 0.3889 40741TIP3 OH287327 8.057 1.358 10.761 0.4350 0.5503 0.0851 40741TIP3 H187328 7.986 1.408 10.801 -1.8257 0.9980 -3.9815 40741TIP3 H287329 8.027 1.267 10.762 1.3046 0.2555 1.1370 40742TIP3 OH287330 4.438 8.991 10.767 0.5059 -0.1221 0.1878 40742TIP3 H187331 4.367 8.932 10.742 -0.8011 1.2623 0.3951 40742TIP3 H287332 4.396 9.078 10.769 2.5035 0.9410 -0.9142 40743TIP3 OH287333 2.677 3.425 12.167 -0.0099 -0.2397 -0.1907 40743TIP3 H187334 2.605 3.454 12.222 0.7298 0.0492 0.6559 40743TIP3 H287335 2.639 3.418 12.080 -0.9384 0.3926 0.1417 40744TIP3 OH287336 5.352 1.886 0.175 0.2352 0.3329 0.1762 40744TIP3 H187337 5.314 1.851 0.256 -1.8710 -1.0407 -1.3104 40744TIP3 H287338 5.332 1.820 0.108 1.1096 1.8380 -1.6774 40745TIP3 OH287339 11.706 9.054 12.745 0.7060 0.0878 -0.1266 40745TIP3 H187340 11.750 9.090 12.668 1.1979 -0.0396 0.0958 40745TIP3 H287341 11.615 9.085 12.736 1.2916 2.1790 0.5268 40746TIP3 OH287342 4.841 10.924 0.784 0.1415 -0.4443 0.0620 40746TIP3 H187343 4.839 10.879 0.869 -0.1097 0.1581 0.3875 40746TIP3 H287344 4.929 10.963 0.780 -0.4224 1.0126 0.8690 40747TIP3 OH287345 7.265 6.042 5.877 -0.0503 0.2625 0.0683 40747TIP3 H187346 7.334 6.072 5.937 1.0634 -0.1876 -0.9276 40747TIP3 H287347 7.246 5.953 5.906 -0.9659 0.7403 0.9748 40748TIP3 OH287348 10.915 5.901 2.541 -0.3212 0.1320 0.0787 40748TIP3 H187349 10.996 5.870 2.582 -0.6847 -1.2308 -0.2091 40748TIP3 H287350 10.944 5.956 2.469 0.3788 -1.1232 -0.6268 40749TIP3 OH287351 9.901 4.078 4.147 0.1225 0.3130 0.3098 40749TIP3 H187352 9.873 3.995 4.109 -0.7205 1.7037 -2.4018 40749TIP3 H287353 9.962 4.054 4.216 -1.4930 -2.5946 0.8824 40750TIP3 OH287354 1.651 10.029 10.479 -0.0051 -0.4350 -0.6749 40750TIP3 H187355 1.719 10.077 10.432 0.5545 -0.6967 -0.1641 40750TIP3 H287356 1.592 10.096 10.512 -0.8531 -0.2942 -2.3859 40751TIP3 OH287357 0.368 9.175 4.386 -0.3656 0.4727 -0.1057 40751TIP3 H187358 0.379 9.269 4.402 -1.4179 0.7407 -0.8635 40751TIP3 H287359 0.283 9.168 4.343 0.5006 -0.6341 -1.7183 40752TIP3 OH287360 3.685 5.396 0.675 0.1807 0.7829 -0.1837 40752TIP3 H187361 3.652 5.484 0.653 0.2975 0.4502 -1.8111 40752TIP3 H287362 3.757 5.382 0.614 0.6518 -0.1598 0.5709 40753TIP3 OH287363 3.076 1.588 3.919 0.7487 -0.4339 -0.4593 40753TIP3 H187364 3.125 1.668 3.897 1.0680 -0.9302 -1.6200 40753TIP3 H287365 3.124 1.551 3.994 1.7647 -0.5429 -1.1353 40754TIP3 OH287366 10.834 5.860 13.911 0.1664 -0.6258 0.9655 40754TIP3 H187367 10.762 5.912 13.873 1.8347 0.4974 -0.8572 40754TIP3 H287368 10.896 5.925 13.943 2.7221 -1.2805 -2.1310 40755TIP3 OH287369 2.292 10.411 12.590 -0.5657 -0.2838 0.7327 40755TIP3 H187370 2.322 10.321 12.604 -0.3625 -0.5452 -1.1520 40755TIP3 H287371 2.325 10.434 12.503 -1.9740 1.0515 0.5095 40756TIP3 OH287372 6.718 10.648 1.184 -0.3822 0.0718 -0.3028 40756TIP3 H187373 6.743 10.626 1.094 -0.2590 -0.4734 -0.1375 40756TIP3 H287374 6.728 10.566 1.233 1.8053 0.8747 0.7215 40757TIP3 OH287375 4.313 11.948 0.601 0.1500 -0.0481 0.2151 40757TIP3 H187376 4.217 11.956 0.603 0.1670 0.2287 -0.0180 40757TIP3 H287377 4.337 11.971 0.511 0.3748 -0.8383 0.0684 40758TIP3 OH287378 0.712 0.676 13.548 0.4875 -0.4309 0.4058 40758TIP3 H187379 0.763 0.753 13.576 -0.5918 0.1980 0.7086 40758TIP3 H287380 0.677 0.701 13.463 -0.7469 -0.1446 0.9793 40759TIP3 OH287381 2.450 9.040 4.150 -0.1695 -0.4336 -0.2715 40759TIP3 H187382 2.459 8.966 4.091 0.0360 -0.6723 0.0521 40759TIP3 H287383 2.525 9.096 4.130 -0.5242 -0.1328 -0.7653 40760TIP3 OH287384 9.239 5.174 0.869 0.1446 -0.0517 -0.4839 40760TIP3 H187385 9.200 5.240 0.812 -2.5842 -0.6555 0.5094 40760TIP3 H287386 9.300 5.223 0.925 -0.0679 1.1907 -1.3050 40761TIP3 OH287387 4.624 10.693 2.800 0.2790 -0.3857 0.2416 40761TIP3 H187388 4.615 10.762 2.866 0.0185 -1.3539 1.2530 40761TIP3 H287389 4.559 10.628 2.826 -1.6915 0.3330 -2.4680 40762TIP3 OH287390 6.770 12.079 2.608 -0.6435 0.0586 -0.2869 40762TIP3 H187391 6.712 12.036 2.671 -0.3232 0.9658 0.6596 40762TIP3 H287392 6.716 12.150 2.571 -1.1083 -0.9960 -1.6957 40763TIP3 OH287393 5.671 3.167 4.625 -0.0963 -0.2945 -0.0952 40763TIP3 H187394 5.603 3.128 4.680 0.4582 -0.1399 0.7268 40763TIP3 H287395 5.657 3.129 4.539 -0.4586 -1.2151 0.3502 40764TIP3 OH287396 11.483 10.873 1.495 -0.4089 -0.4792 0.1902 40764TIP3 H187397 11.488 10.819 1.574 -0.4181 -0.1748 0.4016 40764TIP3 H287398 11.570 10.864 1.455 0.3334 1.0143 1.3443 40765TIP3 OH287399 3.244 10.447 9.579 -0.4200 -0.1604 0.1586 40765TIP3 H187400 3.223 10.469 9.670 1.9214 2.1490 0.2504 40765TIP3 H287401 3.177 10.383 9.554 -1.1754 -0.8613 3.4659 40766TIP3 OH287402 7.711 5.623 10.441 -0.2036 0.0517 0.4508 40766TIP3 H187403 7.634 5.582 10.401 0.7061 -0.9111 -0.3815 40766TIP3 H287404 7.758 5.663 10.367 0.2744 0.3327 0.9002 40767TIP3 OH287405 4.011 1.174 10.430 -0.6444 0.0040 -0.0556 40767TIP3 H187406 3.927 1.205 10.395 -0.5571 -0.1316 -0.3956 40767TIP3 H287407 3.994 1.083 10.455 0.1014 -0.9567 -2.7359 40768TIP3 OH287408 0.695 2.930 1.664 0.0955 0.3028 -0.7303 40768TIP3 H187409 0.678 3.010 1.715 -0.2764 0.8866 -1.7463 40768TIP3 H287410 0.666 2.951 1.575 -1.5589 -1.4969 -0.6979 40769TIP3 OH287411 9.495 0.243 1.737 -0.1214 0.0414 0.0008 40769TIP3 H187412 9.420 0.290 1.774 2.4569 3.0827 1.8948 40769TIP3 H287413 9.512 0.171 1.798 -0.4688 0.3854 0.5092 40770TIP3 OH287414 11.765 7.914 4.054 -0.3674 -0.7605 0.2227 40770TIP3 H187415 11.748 7.971 3.980 -1.8764 -2.5020 -0.8421 40770TIP3 H287416 11.771 7.826 4.017 1.3456 -1.4311 1.8668 40771TIP3 OH287417 8.259 2.112 11.564 -0.7021 0.1627 0.0680 40771TIP3 H187418 8.177 2.063 11.564 0.6678 -2.2859 -0.3417 40771TIP3 H287419 8.282 2.120 11.471 0.1483 -0.3340 0.2226 40772TIP3 OH287420 0.821 1.300 12.177 -0.1197 -0.0325 0.3852 40772TIP3 H187421 0.742 1.293 12.230 1.4103 -1.7327 2.5990 40772TIP3 H287422 0.808 1.237 12.106 -0.7504 -0.3058 0.7374 40773TIP3 OH287423 7.557 9.847 10.938 -0.1502 -0.9185 0.7799 40773TIP3 H187424 7.553 9.937 10.906 1.4314 -1.6526 -1.8239 40773TIP3 H287425 7.526 9.851 11.028 -1.3554 1.9996 0.3222 40774TIP3 OH287426 6.453 0.182 4.817 0.4724 0.1180 -0.0543 40774TIP3 H187427 6.437 0.166 4.910 -0.3410 -0.6203 -0.3062 40774TIP3 H287428 6.390 0.249 4.793 0.6324 0.2557 -0.0877 40775TIP3 OH287429 11.018 3.683 13.037 0.3171 -0.1956 -0.4988 40775TIP3 H187430 11.015 3.695 12.942 0.9290 -1.1675 -0.6602 40775TIP3 H287431 10.950 3.618 13.055 -1.6040 1.8826 0.0911 40776TIP3 OH287432 8.980 10.814 3.306 0.4187 -0.2550 -0.5154 40776TIP3 H187433 9.000 10.766 3.226 -1.6824 0.0767 -1.3054 40776TIP3 H287434 9.012 10.758 3.376 2.6585 -0.3804 -1.5415 40777TIP3 OH287435 0.741 7.080 13.541 0.3814 -0.1145 -0.1185 40777TIP3 H187436 0.704 7.075 13.630 0.6490 -0.9295 -0.0392 40777TIP3 H287437 0.710 7.000 13.498 -0.1203 0.4935 -0.9151 40778TIP3 OH287438 3.682 1.955 2.910 0.0655 -0.3054 0.1079 40778TIP3 H187439 3.753 1.936 2.971 0.2082 -0.0698 0.0184 40778TIP3 H287440 3.620 2.006 2.961 0.6895 0.8288 -0.2181 40779TIP3 OH287441 2.653 10.745 3.253 -1.0660 0.0433 -0.0561 40779TIP3 H187442 2.644 10.768 3.160 -0.8423 -2.3781 -0.7333 40779TIP3 H287443 2.574 10.780 3.294 -1.6124 0.3534 -1.3236 40780TIP3 OH287444 0.119 8.509 3.592 -0.2473 0.2664 0.0979 40780TIP3 H187445 0.182 8.444 3.622 -0.4400 -0.4627 -1.0199 40780TIP3 H287446 0.161 8.593 3.609 1.9881 -0.1786 -2.4193 40781TIP3 OH287447 3.465 11.000 10.199 0.0042 -0.5812 0.3531 40781TIP3 H187448 3.417 11.019 10.279 -0.3663 0.5586 -0.1150 40781TIP3 H287449 3.397 10.990 10.132 0.3483 -0.1739 -0.0712 40782TIP3 OH287450 2.249 10.798 0.162 -0.4006 0.6427 0.3205 40782TIP3 H187451 2.295 10.715 0.170 -0.2677 0.8106 1.3890 40782TIP3 H287452 2.157 10.775 0.172 -0.5899 0.3269 -1.6806 40783TIP3 OH287453 1.266 8.212 1.909 -0.0575 0.3585 0.6573 40783TIP3 H187454 1.207 8.246 1.842 1.6027 -0.6790 -1.4716 40783TIP3 H287455 1.249 8.118 1.911 0.9211 0.1593 0.5454 40784TIP3 OH287456 7.130 11.535 9.019 0.2027 -0.0749 0.1862 40784TIP3 H187457 7.183 11.498 9.089 0.7454 -0.8738 -0.6284 40784TIP3 H287458 7.179 11.517 8.939 -1.2890 -0.8641 -0.5982 40785TIP3 OH287459 4.551 1.811 0.748 0.2387 0.0192 0.3100 40785TIP3 H187460 4.555 1.766 0.832 -0.0614 -0.2366 0.1922 40785TIP3 H287461 4.473 1.865 0.753 -1.4845 -2.1752 -0.8363 40786TIP3 OH287462 6.784 8.869 3.595 0.2183 -0.4075 1.1269 40786TIP3 H187463 6.806 8.948 3.644 1.4850 -0.0685 0.0759 40786TIP3 H287464 6.793 8.798 3.658 1.6031 0.0375 1.4482 40787TIP3 OH287465 7.426 10.085 12.826 -0.0669 -0.4284 0.2439 40787TIP3 H187466 7.412 9.995 12.856 0.6282 -0.7963 -0.4750 40787TIP3 H287467 7.464 10.075 12.738 0.3384 0.5565 0.2934 40788TIP3 OH287468 10.175 2.905 10.643 -0.0354 0.1015 0.0552 40788TIP3 H187469 10.203 2.813 10.642 -1.8995 -0.5084 -1.3625 40788TIP3 H287470 10.151 2.922 10.734 -3.4508 -2.1344 -0.2410 40789TIP3 OH287471 4.453 3.988 13.042 -0.2938 0.6087 -0.0727 40789TIP3 H187472 4.382 4.017 13.099 0.2033 0.7984 0.4562 40789TIP3 H287473 4.498 3.921 13.093 -0.7239 -0.2847 -0.8227 40790TIP3 OH287474 9.792 8.444 11.091 0.0158 -0.5682 0.3746 40790TIP3 H187475 9.702 8.414 11.084 -1.1238 2.7793 -1.3325 40790TIP3 H287476 9.795 8.492 11.174 -0.1378 0.2636 -0.0882 40791TIP3 OH287477 9.299 3.806 4.733 0.2244 0.1369 0.0483 40791TIP3 H187478 9.265 3.792 4.822 0.1524 2.7924 0.4970 40791TIP3 H287479 9.370 3.741 4.725 -0.1632 -0.5706 1.7908 40792TIP3 OH287480 1.499 0.693 13.472 -0.6225 0.1544 -0.3511 40792TIP3 H187481 1.465 0.607 13.498 -0.8917 -0.3874 -2.2792 40792TIP3 H287482 1.442 0.720 13.400 0.7386 0.9780 -1.1637 40793TIP3 OH287483 6.698 6.153 12.627 -0.2650 0.0218 0.9015 40793TIP3 H187484 6.732 6.220 12.686 -1.9728 1.5242 0.2944 40793TIP3 H287485 6.671 6.201 12.549 -0.7367 -1.5075 0.0746 40794TIP3 OH287486 5.842 7.397 13.585 -0.6537 0.0015 -0.5072 40794TIP3 H187487 5.910 7.430 13.643 -0.6867 0.2813 -0.6227 40794TIP3 H287488 5.769 7.458 13.597 -0.5884 0.1832 -0.9860 40795TIP3 OH287489 10.368 0.571 5.608 0.1424 -0.0145 -0.0079 40795TIP3 H187490 10.441 0.593 5.550 1.0678 0.1051 1.1629 40795TIP3 H287491 10.409 0.523 5.680 -0.8440 0.5506 0.9583 40796TIP3 OH287492 8.744 3.368 14.120 0.1144 -0.1512 0.0652 40796TIP3 H187493 8.769 3.329 14.203 0.7227 0.4256 0.1560 40796TIP3 H287494 8.788 3.315 14.053 0.2596 -0.1363 0.1494 40797TIP3 OH287495 9.602 8.224 3.997 0.0638 0.3887 0.4308 40797TIP3 H187496 9.613 8.144 3.945 2.0829 0.9816 -0.1541 40797TIP3 H287497 9.541 8.278 3.947 1.9821 0.9592 -1.4634 40798TIP3 OH287498 1.933 5.353 5.102 -0.5620 -0.3883 -0.7411 40798TIP3 H187499 1.842 5.367 5.130 0.1755 0.0616 1.7342 40798TIP3 H287500 1.965 5.285 5.161 0.8806 -0.1076 -1.1675 40799TIP3 OH287501 0.655 3.969 0.381 -0.9531 -0.3102 0.0699 40799TIP3 H187502 0.578 4.013 0.416 -0.9876 0.6233 -1.0785 40799TIP3 H287503 0.727 4.031 0.396 -0.1748 -1.6324 2.1260 40800TIP3 OH287504 10.863 11.031 2.168 -0.7887 0.0147 -0.3346 40800TIP3 H187505 10.792 10.972 2.193 -0.7621 -1.0272 -2.4733 40800TIP3 H287506 10.934 10.973 2.142 -0.3893 0.9819 -1.4941 40801TIP3 OH287507 5.250 1.536 4.996 0.2297 0.6902 -0.0960 40801TIP3 H187508 5.233 1.443 4.981 1.4000 0.6107 -1.0619 40801TIP3 H287509 5.311 1.538 5.069 -0.8626 0.7903 0.8429 40802TIP3 OH287510 5.123 1.376 11.125 -0.3472 -0.5530 0.3543 40802TIP3 H187511 5.029 1.357 11.127 -0.9724 1.7844 -1.6295 40802TIP3 H287512 5.154 1.336 11.044 0.0667 -0.2401 0.3529 40803TIP3 OH287513 8.302 0.781 10.417 -0.1854 0.7182 -0.5600 40803TIP3 H187514 8.292 0.742 10.504 -2.6293 0.2729 -0.9682 40803TIP3 H287515 8.318 0.706 10.359 1.0418 0.9763 -0.5899 40804TIP3 OH287516 3.387 5.596 4.858 0.1465 0.0702 -0.3044 40804TIP3 H187517 3.467 5.646 4.873 0.6500 -0.6643 -0.4771 40804TIP3 H287518 3.417 5.513 4.822 -0.5192 -1.0505 1.5861 40805TIP3 OH287519 2.292 11.011 13.718 0.9559 -0.2321 -0.2996 40805TIP3 H187520 2.361 10.945 13.724 1.2375 0.1506 0.9376 40805TIP3 H287521 2.248 11.008 13.803 -0.5125 -0.3929 -1.0226 40806TIP3 OH287522 3.004 2.860 3.172 0.0603 -0.1624 -0.4675 40806TIP3 H187523 3.063 2.789 3.147 0.3677 -0.0341 -0.1148 40806TIP3 H287524 3.058 2.919 3.224 -0.4910 -0.2667 0.2331 40807TIP3 OH287525 11.900 0.902 14.155 0.0021 -0.0634 0.2608 40807TIP3 H187526 11.976 0.945 14.116 -0.8716 1.7348 0.4217 40807TIP3 H287527 11.845 0.974 14.185 -1.1623 -1.3431 1.3287 40808TIP3 OH287528 6.078 3.057 1.684 -0.5441 -0.2178 -0.7663 40808TIP3 H187529 6.021 3.042 1.608 0.5409 -2.2621 -1.2294 40808TIP3 H287530 6.033 3.015 1.757 -0.2765 -0.6816 -0.8637 40809TIP3 OH287531 11.869 11.423 0.832 0.3373 0.0874 -0.4550 40809TIP3 H187532 11.846 11.406 0.740 -0.7962 0.6627 -0.3051 40809TIP3 H287533 11.964 11.435 0.831 0.1734 1.7091 -1.8498 40810TIP3 OH287534 0.421 11.413 3.812 0.4950 -0.4531 0.4106 40810TIP3 H187535 0.481 11.374 3.749 -1.3817 -2.2198 -0.4031 40810TIP3 H287536 0.447 11.374 3.896 1.8064 0.4610 0.4579 40811TIP3 OH287537 11.814 3.719 12.221 -0.4187 0.1609 -0.1190 40811TIP3 H187538 11.764 3.771 12.284 0.0911 -0.9906 1.2778 40811TIP3 H287539 11.903 3.753 12.226 -0.3105 -0.1353 0.0360 40812TIP3 OH287540 5.692 3.670 9.620 0.6006 -0.2950 0.2231 40812TIP3 H187541 5.638 3.684 9.698 2.0778 -0.6099 1.3400 40812TIP3 H287542 5.731 3.584 9.633 -0.1367 -0.9289 -1.5178 40813TIP3 OH287543 0.996 5.775 4.641 0.0555 -0.1091 -0.1867 40813TIP3 H187544 0.983 5.753 4.734 -0.5219 -0.6552 -0.3902 40813TIP3 H287545 1.023 5.867 4.642 -0.5545 0.0769 0.4882 40814TIP3 OH287546 5.353 1.709 5.511 -0.1008 -0.1791 0.0370 40814TIP3 H187547 5.403 1.630 5.534 0.7447 0.5266 0.6811 40814TIP3 H287548 5.416 1.780 5.517 -1.2021 0.7530 0.9475 40815TIP3 OH287549 5.138 12.052 3.903 -0.2915 0.1162 -0.0687 40815TIP3 H187550 5.160 12.012 3.819 2.4416 -0.4494 0.7965 40815TIP3 H287551 5.206 12.117 3.917 -0.5271 0.0110 1.8085 40816TIP3 OH287552 6.840 7.704 1.196 -0.1421 0.6034 0.2157 40816TIP3 H187553 6.921 7.660 1.224 0.3832 2.4368 1.8265 40816TIP3 H287554 6.855 7.723 1.104 -0.3159 -2.2822 -0.5142 40817TIP3 OH287555 0.267 0.615 0.218 0.4347 0.0257 0.1937 40817TIP3 H187556 0.184 0.663 0.217 0.1110 -0.5162 -1.0330 40817TIP3 H287557 0.323 0.662 0.157 2.6457 2.9407 3.9699 40818TIP3 OH287558 7.128 1.974 5.039 -0.6420 -0.9176 -0.4543 40818TIP3 H187559 7.105 2.063 5.067 1.1242 -0.7422 0.6280 40818TIP3 H287560 7.151 1.929 5.120 2.9966 -0.9286 -1.3392 40819TIP3 OH287561 3.525 1.265 1.325 0.1189 0.0518 -0.5359 40819TIP3 H187562 3.491 1.175 1.322 0.8366 -0.2509 -0.0598 40819TIP3 H287563 3.600 1.259 1.385 -0.8813 1.3286 0.9021 40820TIP3 OH287564 2.661 2.511 14.122 0.1901 0.0652 -0.1587 40820TIP3 H187565 2.633 2.569 14.052 -1.1401 -0.6543 -0.2388 40820TIP3 H287566 2.629 2.424 14.097 1.1083 -0.5045 0.5467 40821TIP3 OH287567 4.386 4.089 9.356 0.3666 0.0974 0.3106 40821TIP3 H187568 4.425 4.157 9.302 1.4332 -0.2771 0.5650 40821TIP3 H287569 4.333 4.135 9.420 0.2438 0.6216 -0.1660 40822TIP3 OH287570 9.604 10.722 13.653 -0.3078 0.0944 -0.2203 40822TIP3 H187571 9.685 10.717 13.703 -1.6830 0.6563 2.2302 40822TIP3 H287572 9.610 10.650 13.590 2.0156 0.0664 -0.0228 40823TIP3 OH287573 4.816 2.482 12.746 -0.3665 0.0525 -0.2642 40823TIP3 H187574 4.841 2.400 12.788 0.7996 -0.1401 -1.2601 40823TIP3 H287575 4.808 2.460 12.653 0.7071 1.2019 -0.6655 40824TIP3 OH287576 0.069 6.759 1.834 0.2881 0.2829 -0.7327 40824TIP3 H187577 0.087 6.694 1.902 -0.1839 1.9440 1.0419 40824TIP3 H287578 12.247 6.731 1.797 -0.7466 0.7359 1.1422 40825TIP3 OH287579 6.031 4.968 4.217 0.3569 0.6232 -1.0112 40825TIP3 H187580 6.020 5.060 4.194 -0.7019 0.5226 -0.9793 40825TIP3 H287581 6.044 4.968 4.312 0.3693 0.7498 -1.0135 40826TIP3 OH287582 0.348 3.448 4.075 -0.5596 0.2251 0.4571 40826TIP3 H187583 0.253 3.440 4.071 -0.6394 1.0987 0.2722 40826TIP3 H287584 0.373 3.409 4.158 -0.8229 -2.1011 -0.4828 40827TIP3 OH287585 6.098 7.239 2.593 0.4513 -0.1163 0.0623 40827TIP3 H187586 6.176 7.207 2.639 1.5787 2.2201 -0.0831 40827TIP3 H287587 6.029 7.238 2.658 0.8609 -1.1675 0.5068 40828TIP3 OH287588 0.917 3.515 12.350 0.1457 -0.2738 -0.3091 40828TIP3 H187589 0.951 3.544 12.434 1.2149 0.9810 -1.1362 40828TIP3 H287590 0.957 3.574 12.286 -0.4770 -1.3211 -1.7227 40829TIP3 OH287591 2.935 3.218 13.187 0.2045 0.1741 0.3113 40829TIP3 H187592 2.923 3.229 13.282 1.1934 1.4632 0.3051 40829TIP3 H287593 2.972 3.130 13.178 -0.2553 -0.1068 1.0888 40830TIP3 OH287594 3.926 0.143 2.519 0.3681 -0.2644 0.1280 40830TIP3 H187595 3.972 0.118 2.439 0.7187 0.0972 0.2152 40830TIP3 H287596 3.835 0.121 2.502 0.3245 0.4584 -0.6420 40831TIP3 OH287597 6.099 4.879 10.024 0.1282 -0.1525 0.8380 40831TIP3 H187598 6.012 4.921 10.027 -0.5324 -1.5032 1.1861 40831TIP3 H287599 6.086 4.800 9.972 1.0774 -0.5422 1.1831 40832TIP3 OH287600 10.208 5.236 4.068 -0.6388 0.3819 0.1079 40832TIP3 H187601 10.130 5.220 4.120 0.0928 -0.6631 0.9300 40832TIP3 H287602 10.271 5.276 4.129 -0.1084 0.0511 -0.2089 40833TIP3 OH287603 10.591 7.928 9.153 0.0142 0.1747 0.2609 40833TIP3 H187604 10.551 7.994 9.209 -0.1671 0.5909 -0.3573 40833TIP3 H287605 10.541 7.931 9.072 0.7695 0.1142 -0.2163 40834TIP3 OH287606 7.099 10.546 1.330 0.2129 -0.2473 -0.3171 40834TIP3 H187607 7.162 10.571 1.397 0.9525 -2.1433 -0.2505 40834TIP3 H287608 7.115 10.453 1.315 -1.8629 -0.5350 -1.0718 40835TIP3 OH287609 5.214 3.453 10.450 0.5255 0.0096 0.6247 40835TIP3 H187610 5.293 3.491 10.488 1.1058 -1.8488 1.3757 40835TIP3 H287611 5.185 3.389 10.515 -0.9403 -0.1682 -0.1732 40836TIP3 OH287612 10.194 2.542 1.585 1.4676 0.5858 0.0424 40836TIP3 H187613 10.103 2.568 1.571 0.5986 -1.2483 1.7479 40836TIP3 H287614 10.198 2.451 1.555 2.7467 0.6280 0.0190 40837TIP3 OH287615 2.350 10.661 4.732 -1.2247 -0.2900 0.5035 40837TIP3 H187616 2.285 10.653 4.662 -1.7422 -0.2931 0.9759 40837TIP3 H287617 2.430 10.688 4.687 -1.3382 -1.0774 -0.1929 40838TIP3 OH287618 9.829 8.766 0.568 -0.2316 -0.8489 -0.0888 40838TIP3 H187619 9.892 8.800 0.504 -1.1968 1.4295 0.0634 40838TIP3 H287620 9.804 8.680 0.534 1.9107 -1.2338 -0.8627 40839TIP3 OH287621 11.681 9.718 13.929 -0.0908 0.7682 0.3043 40839TIP3 H187622 11.710 9.682 14.013 0.6220 1.8758 0.5526 40839TIP3 H287623 11.762 9.731 13.879 -0.4547 0.7839 -0.2869 40840TIP3 OH287624 9.944 3.569 12.056 0.0197 0.3527 -0.7031 40840TIP3 H187625 9.989 3.505 12.001 -3.3648 -0.7382 -2.5547 40840TIP3 H287626 9.954 3.652 12.011 -0.0880 0.0646 -1.2612 40841TIP3 OH287627 9.647 11.450 10.110 -0.1265 -0.3168 -0.0982 40841TIP3 H187628 9.644 11.406 10.195 -0.8526 -0.8978 -0.4152 40841TIP3 H287629 9.572 11.414 10.062 1.1160 -1.0763 -1.5245 40842TIP3 OH287630 9.527 11.357 1.384 -0.3624 -0.4766 0.5019 40842TIP3 H187631 9.513 11.398 1.298 0.2397 -0.3788 0.4512 40842TIP3 H287632 9.470 11.280 1.383 -1.4540 0.3084 0.5667 40843TIP3 OH287633 9.212 11.527 2.524 -0.7651 -0.1294 0.0821 40843TIP3 H187634 9.182 11.617 2.532 0.4934 0.1550 2.6135 40843TIP3 H287635 9.307 11.533 2.522 -0.6732 -1.3795 -0.5312 40844TIP3 OH287636 6.600 10.843 4.842 0.4209 -0.2331 0.1849 40844TIP3 H187637 6.557 10.835 4.757 0.1312 -0.4250 0.3473 40844TIP3 H287638 6.572 10.765 4.890 -1.1075 0.8703 1.1948 40845TIP3 OH287639 11.209 1.569 12.881 0.2578 -0.4642 0.3659 40845TIP3 H187640 11.298 1.604 12.884 0.8864 -2.0153 1.8418 40845TIP3 H287641 11.155 1.636 12.922 0.7247 0.4747 -0.5039 40846TIP3 OH287642 4.482 7.641 1.278 -0.0095 0.4106 0.5616 40846TIP3 H187643 4.499 7.590 1.357 -1.6344 2.1048 2.1126 40846TIP3 H287644 4.413 7.592 1.233 0.5023 -0.2591 0.4928 40847TIP3 OH287645 12.045 2.911 9.357 0.3045 0.2638 0.3563 40847TIP3 H187646 11.969 2.883 9.305 1.0258 0.5633 -0.8787 40847TIP3 H287647 12.091 2.829 9.377 -0.8760 -0.0386 2.0111 40848TIP3 OH287648 5.805 6.041 4.174 -0.0646 -0.0728 0.1150 40848TIP3 H187649 5.892 6.003 4.160 -0.6537 -2.2536 1.9165 40848TIP3 H287650 5.800 6.056 4.268 -2.3689 -2.0911 0.4120 40849TIP3 OH287651 0.657 5.215 3.685 0.1724 -0.0453 0.0947 40849TIP3 H187652 0.753 5.210 3.687 0.1629 -0.0663 0.7298 40849TIP3 H287653 0.634 5.269 3.761 -0.3922 -1.3670 0.8997 40850TIP3 OH287654 10.049 0.609 11.715 0.5073 0.2979 -0.8218 40850TIP3 H187655 10.144 0.598 11.719 0.7479 1.5100 -2.3022 40850TIP3 H287656 10.034 0.657 11.633 -1.4178 -0.2257 -0.8206 40851TIP3 OH287657 3.061 2.824 12.979 -0.4191 0.8404 0.2711 40851TIP3 H187658 3.009 2.864 12.909 0.7295 1.2041 -0.3911 40851TIP3 H287659 3.151 2.846 12.958 0.0082 0.3253 1.4787 40852TIP3 OH287660 0.051 5.310 0.986 -0.2303 0.6932 -0.7209 40852TIP3 H187661 0.000 5.263 0.919 -2.2572 1.3448 0.2672 40852TIP3 H287662 0.003 5.392 0.999 0.7093 1.0377 0.7887 40853TIP3 OH287663 9.288 6.339 1.437 -0.1155 -0.2736 -0.4991 40853TIP3 H187664 9.285 6.252 1.397 -0.7572 -0.5709 0.1806 40853TIP3 H287665 9.199 6.354 1.469 0.1979 0.2856 0.1325 40854TIP3 OH287666 8.086 10.808 0.671 -0.7369 0.1114 -0.3612 40854TIP3 H187667 8.179 10.818 0.692 -0.7306 1.5958 -0.9834 40854TIP3 H287668 8.080 10.831 0.578 -1.5836 -1.0617 -0.6252 40855TIP3 OH287669 11.065 3.744 4.336 -0.1817 -0.3329 0.0342 40855TIP3 H187670 11.143 3.730 4.282 0.8865 -0.0318 1.4197 40855TIP3 H287671 10.992 3.721 4.280 0.8730 -0.0558 -1.5199 40856TIP3 OH287672 10.400 4.143 3.082 0.1654 0.3665 -0.5159 40856TIP3 H187673 10.379 4.051 3.097 0.3090 0.3663 -0.3186 40856TIP3 H287674 10.328 4.191 3.124 0.7710 0.3770 0.5477 40857TIP3 OH287675 0.478 6.230 10.831 -0.3457 0.4915 0.0775 40857TIP3 H187676 0.395 6.253 10.873 -0.4981 0.3867 -0.1688 40857TIP3 H287677 0.487 6.292 10.759 -1.4610 -1.0614 -1.5050 40858TIP3 OH287678 6.359 12.261 3.014 0.3820 0.0349 -0.5583 40858TIP3 H187679 6.332 0.015 2.923 -1.8586 1.1613 0.2359 40858TIP3 H287680 6.398 0.083 3.042 -1.2185 0.5391 0.2453 40859TIP3 OH287681 5.559 3.107 4.352 0.2289 0.4585 0.1338 40859TIP3 H187682 5.562 3.012 4.340 1.0120 0.2273 1.8856 40859TIP3 H287683 5.591 3.142 4.269 0.8153 -0.8504 -0.2269 40860TIP3 OH287684 9.050 10.269 13.436 -0.1051 0.0819 -0.0348 40860TIP3 H187685 9.019 10.293 13.524 -1.9624 0.2020 -0.6902 40860TIP3 H287686 9.145 10.263 13.446 -0.1269 1.5476 1.6386 40861TIP3 OH287687 11.255 2.786 2.892 -0.7659 0.0745 0.3798 40861TIP3 H187688 11.251 2.701 2.937 -2.6184 0.8729 1.8841 40861TIP3 H287689 11.232 2.850 2.960 0.4072 1.7930 -0.7516 40862TIP3 OH287690 6.312 0.477 13.728 0.0091 0.5314 -0.3355 40862TIP3 H187691 6.365 0.427 13.666 -0.7277 -1.6381 0.6901 40862TIP3 H287692 6.320 0.429 13.811 -2.6688 0.6862 0.1204 40863TIP3 OH287693 10.570 9.963 8.558 0.5957 -0.0927 -0.8056 40863TIP3 H187694 10.634 10.033 8.569 0.8871 -0.4901 0.1690 40863TIP3 H287695 10.524 9.985 8.477 0.2164 1.5931 -0.1893 40864TIP3 OH287696 10.193 1.407 14.130 -0.5043 -0.2185 -0.3207 40864TIP3 H187697 10.256 1.336 14.147 0.0154 0.2969 -0.0630 40864TIP3 H287698 10.245 1.487 14.136 -0.7986 0.1250 -1.9936 40865TIP3 OH287699 10.785 11.469 3.943 0.0715 -0.3341 -0.0450 40865TIP3 H187700 10.753 11.386 3.907 1.1426 -0.4477 -0.7794 40865TIP3 H287701 10.756 11.535 3.880 0.9256 -0.3922 -0.5066 40866TIP3 OH287702 4.538 3.119 11.251 -0.3143 -0.1721 -0.6986 40866TIP3 H187703 4.563 3.121 11.159 0.1222 -0.8761 -0.6049 40866TIP3 H287704 4.476 3.046 11.257 -0.5931 0.0790 -0.4915 40867TIP3 OH287705 3.551 2.276 1.350 0.1812 -0.1622 -0.3317 40867TIP3 H187706 3.528 2.334 1.423 -0.1782 0.5275 -0.9708 40867TIP3 H287707 3.638 2.243 1.372 0.3587 0.5600 0.0993 40868TIP3 OH287708 12.244 8.164 3.910 -0.0266 0.0818 0.2459 40868TIP3 H187709 12.260 8.107 3.985 0.0027 1.4795 1.3270 40868TIP3 H287710 0.018 8.249 3.935 -1.3243 0.9701 -0.7696 40869TIP3 OH287711 1.661 1.406 5.710 -0.3466 -0.0002 -0.4005 40869TIP3 H187712 1.625 1.386 5.624 -1.7940 -2.0241 0.5738 40869TIP3 H287713 1.618 1.343 5.769 -0.2030 1.9506 1.9712 40870TIP3 OH287714 0.214 9.528 12.746 0.1898 0.0662 -0.4239 40870TIP3 H187715 0.122 9.513 12.724 -0.2639 1.9007 0.0595 40870TIP3 H287716 0.259 9.448 12.719 -1.6020 -1.0260 -0.2927 40871TIP3 OH287717 1.680 2.714 9.992 0.1569 0.0247 0.3146 40871TIP3 H187718 1.767 2.674 9.997 0.5055 0.4005 -2.0130 40871TIP3 H287719 1.696 2.808 9.984 -0.4626 0.0939 -0.1946 40872TIP3 OH287720 10.524 9.598 3.435 0.4506 -0.3953 0.1423 40872TIP3 H187721 10.518 9.600 3.340 0.7347 -1.3043 0.1015 40872TIP3 H287722 10.513 9.690 3.461 2.9338 0.3075 -0.9314 40873TIP3 OH287723 7.794 7.066 13.014 0.2405 -0.6518 -0.1565 40873TIP3 H187724 7.850 6.989 13.026 -0.0899 -1.5913 -3.4657 40873TIP3 H287725 7.797 7.112 13.097 2.3989 -2.9745 1.1794 40874TIP3 OH287726 3.574 6.995 11.907 0.2701 0.0806 -0.5469 40874TIP3 H187727 3.571 6.988 11.811 -0.2391 -0.4463 -0.4981 40874TIP3 H287728 3.596 7.087 11.924 1.0541 0.0182 -1.1735 40875TIP3 OH287729 3.168 5.658 4.713 0.1543 -0.1781 -0.6038 40875TIP3 H187730 3.121 5.718 4.770 -1.3011 -1.1155 -0.7846 40875TIP3 H287731 3.258 5.658 4.748 0.0567 1.5979 -0.2362 40876TIP3 OH287732 1.924 5.913 0.044 -0.3570 0.0605 0.3123 40876TIP3 H187733 1.942 5.873 0.130 0.9062 -0.6655 -0.2672 40876TIP3 H287734 2.010 5.944 0.014 -1.2509 3.4151 0.7691 40877TIP3 OH287735 5.561 10.965 11.934 -0.1198 -0.2205 0.0739 40877TIP3 H187736 5.602 11.040 11.889 -2.0657 1.8645 1.5738 40877TIP3 H287737 5.471 10.965 11.902 -0.5197 -1.0593 1.1765 40878TIP3 OH287738 1.852 6.398 11.654 -0.1878 0.0903 -0.0335 40878TIP3 H187739 1.911 6.422 11.583 1.1706 -0.0290 1.0263 40878TIP3 H287740 1.839 6.480 11.702 -0.7753 0.0774 -0.1553 40879TIP3 OH287741 6.692 4.023 0.500 0.5005 0.2468 0.0728 40879TIP3 H187742 6.623 3.985 0.554 -0.0070 -0.3258 -0.9516 40879TIP3 H287743 6.727 4.095 0.553 -0.8355 0.5015 0.6418 40880TIP3 OH287744 0.329 5.055 11.555 0.2374 -0.0430 0.4185 40880TIP3 H187745 0.243 5.081 11.590 0.7635 1.1812 0.8591 40880TIP3 H287746 0.356 5.129 11.501 -0.1320 -1.5020 -1.9157 40881TIP3 OH287747 11.412 1.321 5.734 -0.4145 0.0094 0.4490 40881TIP3 H187748 11.420 1.327 5.639 -1.0105 -1.9810 0.2420 40881TIP3 H287749 11.321 1.343 5.752 -0.2398 0.6400 0.6165 40882TIP3 OH287750 0.886 6.207 4.061 0.0751 0.0229 -0.2076 40882TIP3 H187751 0.950 6.147 4.099 -0.4142 0.3407 1.1708 40882TIP3 H287752 0.907 6.292 4.098 -2.5344 -0.2379 2.2278 40883TIP3 OH287753 11.049 10.827 2.120 -0.9798 -0.0967 0.0217 40883TIP3 H187754 11.121 10.827 2.183 0.0419 -1.7484 -1.0705 40883TIP3 H287755 11.014 10.738 2.123 -1.6448 0.1175 -0.9162 40884TIP3 OH287756 0.380 3.515 12.873 0.2377 0.6123 0.4744 40884TIP3 H187757 0.448 3.452 12.848 -0.2690 -0.1671 1.0285 40884TIP3 H287758 0.419 3.601 12.853 -0.5284 0.1207 -4.1206 40885TIP3 OH287759 5.332 9.169 12.837 -0.0883 0.0569 -0.3141 40885TIP3 H187760 5.334 9.080 12.801 -0.5833 -0.1650 0.1904 40885TIP3 H287761 5.302 9.223 12.764 -1.5374 -0.4538 -0.1481 40886TIP3 OH287762 11.103 4.138 2.091 0.2377 0.1349 0.2205 40886TIP3 H187763 11.026 4.185 2.124 -0.6865 -0.6553 -0.7525 40886TIP3 H287764 11.177 4.196 2.111 -0.6705 1.1627 0.6792 40887TIP3 OH287765 2.355 4.397 9.958 0.0407 0.4331 0.8715 40887TIP3 H187766 2.343 4.363 9.869 0.4770 3.6518 -0.5563 40887TIP3 H287767 2.288 4.353 10.010 0.7630 -2.7202 -0.6125 40888TIP3 OH287768 11.154 8.390 11.966 0.3888 -0.2665 -0.1723 40888TIP3 H187769 11.204 8.445 12.026 0.4104 -0.6327 0.1458 40888TIP3 H287770 11.130 8.313 12.017 -1.3553 0.3447 -0.0040 40889TIP3 OH287771 10.134 6.803 11.433 -0.0714 -0.3083 0.5127 40889TIP3 H187772 10.117 6.771 11.522 -0.6644 -2.5525 -0.3330 40889TIP3 H287773 10.060 6.860 11.414 -1.5353 -2.1258 0.4682 40890TIP3 OH287774 1.796 4.438 1.545 -0.4392 0.4720 -0.1799 40890TIP3 H187775 1.822 4.530 1.547 -1.1052 0.7797 -2.5238 40890TIP3 H287776 1.787 4.417 1.452 -3.8935 -0.9062 0.2888 40891TIP3 OH287777 2.526 8.703 5.351 0.1368 -0.5328 0.3340 40891TIP3 H187778 2.490 8.784 5.315 2.6377 0.0254 -1.1527 40891TIP3 H287779 2.470 8.634 5.316 0.2932 0.2989 -1.6610 40892TIP3 OH287780 6.037 1.802 12.902 -1.2296 0.0562 0.3865 40892TIP3 H187781 6.053 1.709 12.920 -0.8518 0.0342 -0.0595 40892TIP3 H287782 5.969 1.802 12.835 0.4139 0.0198 -1.3859 40893TIP3 OH287783 11.805 4.581 9.530 0.2163 -0.0192 0.3679 40893TIP3 H187784 11.851 4.561 9.612 1.4513 -1.2907 -0.5898 40893TIP3 H287785 11.782 4.496 9.493 -1.1234 0.5562 -0.1932 40894TIP3 OH287786 8.013 0.822 9.580 -0.1798 0.2710 0.0367 40894TIP3 H187787 7.959 0.871 9.642 -1.5902 -1.0956 -0.0565 40894TIP3 H287788 7.968 0.738 9.570 -0.0636 0.4389 -2.8567 40895TIP3 OH287789 8.812 2.938 12.735 0.0897 0.0378 0.4127 40895TIP3 H187790 8.751 2.870 12.762 -2.6863 1.7946 -0.9402 40895TIP3 H287791 8.872 2.895 12.675 0.2166 -1.7489 1.7386 40896TIP3 OH287792 10.160 5.386 12.063 -0.4099 0.3860 -0.6448 40896TIP3 H187793 10.201 5.358 11.981 2.3589 2.2948 -0.0826 40896TIP3 H287794 10.164 5.308 12.119 -0.0132 -0.2501 -1.5286 40897TIP3 OH287795 3.395 10.974 1.018 0.2295 -0.3494 -0.1584 40897TIP3 H187796 3.315 10.986 1.069 -0.2611 2.5386 -1.4099 40897TIP3 H287797 3.391 10.883 0.988 -0.9095 -1.2358 2.4254 40898TIP3 OH287798 4.305 1.201 5.448 -0.1552 -0.1446 -0.7236 40898TIP3 H187799 4.318 1.127 5.507 0.8606 0.1989 -0.4881 40898TIP3 H287800 4.247 1.168 5.380 0.4548 -1.2354 -0.7338 40899TIP3 OH287801 9.365 10.069 11.896 -0.2951 0.1945 -0.3597 40899TIP3 H187802 9.406 10.029 11.819 2.6709 0.3454 1.0402 40899TIP3 H287803 9.344 10.159 11.868 0.3821 0.1229 -1.1141 40900TIP3 OH287804 10.315 7.907 1.204 0.0000 0.3485 0.4895 40900TIP3 H187805 10.273 7.854 1.272 -2.1710 0.0856 -0.9305 40900TIP3 H287806 10.366 7.844 1.153 -1.3179 -0.1619 -0.2576 40901TIP3 OH287807 2.736 6.790 11.772 -0.3255 -0.5516 0.6376 40901TIP3 H187808 2.832 6.788 11.781 -0.2608 -3.4510 0.3762 40901TIP3 H287809 2.716 6.712 11.720 -2.8723 -0.1854 0.9719 40902TIP3 OH287810 9.204 8.887 10.712 -0.1273 0.0793 0.5304 40902TIP3 H187811 9.164 8.934 10.640 -0.2125 -0.2930 0.3318 40902TIP3 H287812 9.230 8.803 10.674 -4.2772 -2.1051 1.8837 40903TIP3 OH287813 0.500 0.991 12.857 0.0529 0.2541 -0.1540 40903TIP3 H187814 0.574 0.977 12.916 0.2127 -1.8512 -0.7638 40903TIP3 H287815 0.538 1.034 12.780 0.2965 0.7758 0.2549 40904TIP3 OH287816 10.311 9.970 4.088 -0.1694 -0.3642 -0.3767 40904TIP3 H187817 10.241 9.994 4.027 -0.0604 1.2055 0.0734 40904TIP3 H287818 10.270 9.974 4.174 0.0949 -0.9699 -0.2170 40905TIP3 OH287819 9.941 6.873 9.957 -0.1148 0.6037 0.5930 40905TIP3 H187820 9.963 6.951 10.008 0.6530 0.6970 0.1424 40905TIP3 H287821 10.023 6.824 9.952 -0.7076 -0.4840 1.2781 40906TIP3 OH287822 10.663 7.164 13.570 -0.8641 0.4658 -0.4360 40906TIP3 H187823 10.594 7.135 13.629 -0.6509 -0.5727 -0.6817 40906TIP3 H287824 10.712 7.229 13.621 -2.5175 1.8915 -0.5634 40907TIP3 OH287825 11.888 3.471 4.489 -0.0636 -0.2836 -0.3490 40907TIP3 H187826 11.800 3.506 4.479 -0.1795 -0.5651 -0.3271 40907TIP3 H287827 11.876 3.376 4.492 0.2539 -0.3306 -0.5002 40908TIP3 OH287828 8.928 2.466 10.417 -0.1653 0.5265 0.2716 40908TIP3 H187829 8.940 2.516 10.336 -0.1031 0.5293 0.2820 40908TIP3 H287830 9.010 2.418 10.428 0.1310 1.1249 0.7458 40909TIP3 OH287831 3.936 9.843 4.079 0.1525 -0.0899 0.3756 40909TIP3 H187832 3.841 9.846 4.071 0.0913 -0.7561 0.7667 40909TIP3 H287833 3.962 9.770 4.023 0.2576 -1.0285 1.5979 40910TIP3 OH287834 3.971 0.075 4.418 0.0017 0.0929 -0.1233 40910TIP3 H187835 3.972 0.152 4.474 -1.7966 0.6610 -0.8117 40910TIP3 H287836 3.966 0.001 4.479 0.1377 0.5915 0.4985 40911TIP3 OH287837 5.445 6.341 11.366 -0.3576 0.5671 -0.3629 40911TIP3 H187838 5.470 6.307 11.452 -1.9096 -1.2967 -0.5802 40911TIP3 H287839 5.512 6.309 11.306 -0.5483 -0.1821 -0.1891 40912TIP3 OH287840 4.833 10.585 2.481 -0.1982 -0.1335 0.5861 40912TIP3 H187841 4.900 10.628 2.534 0.7899 -0.7778 -0.1018 40912TIP3 H287842 4.868 10.584 2.393 -0.4370 -1.7962 0.4647 40913TIP3 OH287843 1.945 5.845 2.104 -0.2967 -0.1789 0.0512 40913TIP3 H187844 1.880 5.866 2.171 1.6659 3.1352 1.1738 40913TIP3 H287845 1.910 5.885 2.024 -0.3660 0.1924 0.2659 40914TIP3 OH287846 0.583 8.447 4.505 0.2555 -0.2628 0.6412 40914TIP3 H187847 0.651 8.387 4.475 1.3185 1.4859 -0.6387 40914TIP3 H287848 0.630 8.527 4.530 -1.2316 0.6322 0.7338 40915TIP3 OH287849 1.551 10.699 1.225 -0.6508 0.0684 -0.5892 40915TIP3 H187850 1.524 10.610 1.247 -1.2677 0.0601 -1.3004 40915TIP3 H287851 1.475 10.753 1.249 -0.1716 0.4432 0.1018 40916TIP3 OH287852 10.002 0.204 13.350 0.1106 0.0823 -0.4584 40916TIP3 H187853 9.959 0.118 13.349 0.6568 -0.2044 -0.1470 40916TIP3 H287854 10.031 0.215 13.441 0.7907 0.2137 -0.6801 40917TIP3 OH287855 8.954 6.296 10.886 0.3605 0.2374 -0.3819 40917TIP3 H187856 9.039 6.337 10.872 0.1688 0.7455 -0.0558 40917TIP3 H287857 8.975 6.211 10.925 0.6559 1.0382 1.2500 40918TIP3 OH287858 10.743 11.168 10.493 -0.4505 -0.7062 0.2590 40918TIP3 H187859 10.759 11.133 10.581 -2.0154 1.6600 1.6044 40918TIP3 H287860 10.717 11.092 10.441 1.9174 -2.4070 1.4120 40919TIP3 OH287861 7.083 11.964 4.374 0.5312 -0.9715 -0.1444 40919TIP3 H187862 7.030 11.963 4.294 -2.9395 -1.4479 1.9590 40919TIP3 H287863 7.174 11.961 4.343 -0.6459 -1.6256 -4.0146 40920TIP3 OH287864 2.740 2.492 11.364 -0.3472 0.6953 -0.3316 40920TIP3 H187865 2.796 2.427 11.406 0.1800 0.9706 -0.6053 40920TIP3 H287866 2.773 2.576 11.395 -0.7146 0.8558 -0.3657 40921TIP3 OH287867 4.981 10.793 13.173 0.3364 -0.2549 0.2790 40921TIP3 H187868 4.928 10.714 13.187 -1.2482 -0.2163 -3.9366 40921TIP3 H287869 5.047 10.766 13.109 -0.3778 1.7557 -1.4380 40922TIP3 OH287870 8.189 3.009 12.787 -0.2883 -0.1250 0.3221 40922TIP3 H187871 8.115 3.054 12.828 -1.0525 -0.7379 -0.3554 40922TIP3 H287872 8.193 3.045 12.699 0.9846 0.7563 0.6977 40923TIP3 OH287873 3.438 6.304 11.591 -0.1420 -0.1303 0.1928 40923TIP3 H187874 3.460 6.220 11.552 0.8433 0.1271 0.1696 40923TIP3 H287875 3.407 6.357 11.518 2.0118 0.4607 -0.3491 40924TIP3 OH287876 7.145 11.774 11.256 0.3468 0.2957 0.1366 40924TIP3 H187877 7.205 11.819 11.196 -0.3394 -1.4303 -1.9644 40924TIP3 H287878 7.085 11.727 11.199 -1.0954 -0.5314 2.2081 40925TIP3 OH287879 2.939 1.786 1.520 0.6702 0.5593 -0.4984 40925TIP3 H187880 2.919 1.715 1.459 -0.5365 0.4671 -0.0180 40925TIP3 H287881 2.901 1.758 1.603 -0.3623 2.0359 -0.4510 40926TIP3 OH287882 5.463 9.116 0.667 0.2578 1.0468 -0.4868 40926TIP3 H187883 5.474 9.134 0.761 0.0439 -0.7960 -0.0657 40926TIP3 H287884 5.447 9.202 0.628 2.1986 2.1085 0.8755 40927TIP3 OH287885 9.707 7.505 4.688 0.2760 -0.3534 0.2035 40927TIP3 H187886 9.761 7.578 4.658 -0.3073 0.3796 0.9167 40927TIP3 H287887 9.642 7.544 4.745 -1.8956 -1.0094 -1.6596 40928TIP3 OH287888 7.825 7.029 12.142 -0.2236 0.1184 0.0045 40928TIP3 H187889 7.907 6.982 12.137 -1.1629 -1.4515 -1.9694 40928TIP3 H287890 7.784 6.998 12.223 1.0008 0.7970 0.9135 40929TIP3 OH287891 10.121 3.685 4.665 0.2105 0.0584 -0.4825 40929TIP3 H187892 10.112 3.591 4.655 -2.0146 -0.6136 4.7141 40929TIP3 H287893 10.051 3.722 4.609 -1.6168 -1.7550 0.4815 40930TIP3 OH287894 0.031 3.024 1.946 -0.1175 -0.0120 -0.4077 40930TIP3 H187895 0.015 2.931 1.956 1.8851 -0.3737 -0.1615 40930TIP3 H287896 0.059 3.053 2.033 -0.9331 0.8747 -0.4245 40931TIP3 OH287897 0.058 6.049 0.226 -0.1734 0.1318 0.5792 40931TIP3 H187898 0.059 6.143 0.239 0.4390 0.1682 0.3073 40931TIP3 H287899 0.136 6.017 0.271 2.0127 0.2586 -2.7707 40932TIP3 OH287900 11.081 9.629 12.491 -0.2227 -0.2689 -0.3155 40932TIP3 H187901 11.166 9.595 12.518 -1.4793 -2.6903 0.8612 40932TIP3 H287902 11.075 9.714 12.534 0.6468 -1.0811 1.4909 40933TIP3 OH287903 9.220 8.411 12.614 0.3161 -0.2892 0.4495 40933TIP3 H187904 9.210 8.505 12.632 0.1263 0.2024 -1.8837 40933TIP3 H287905 9.301 8.387 12.659 -1.6811 -0.0785 4.6047 40934TIP3 OH287906 4.981 9.614 0.016 -0.1776 -0.1913 0.4081 40934TIP3 H187907 4.980 9.519 0.002 -1.1110 -0.3675 1.5449 40934TIP3 H287908 4.946 9.650 14.168 0.0427 -0.8243 0.0214 40935TIP3 OH287909 1.353 4.784 10.438 0.3173 -0.3793 -0.1522 40935TIP3 H187910 1.389 4.779 10.526 -0.8004 -0.5512 0.3206 40935TIP3 H287911 1.289 4.856 10.442 0.3387 -0.3112 -0.8486 40936TIP3 OH287912 8.459 2.896 3.838 0.4174 0.3188 -0.0114 40936TIP3 H187913 8.428 2.939 3.758 -1.7378 1.1233 1.1628 40936TIP3 H287914 8.551 2.877 3.821 0.5939 2.4098 -1.8684 40937TIP3 OH287915 7.375 1.339 4.625 -0.3398 -0.5220 -0.1562 40937TIP3 H187916 7.332 1.286 4.692 -0.6957 -0.5390 -0.3969 40937TIP3 H287917 7.450 1.287 4.598 1.2929 0.5450 2.0037 40938TIP3 OH287918 4.752 8.281 2.750 -0.2252 0.2156 0.2292 40938TIP3 H187919 4.725 8.336 2.824 -0.2861 -0.2371 0.5533 40938TIP3 H287920 4.833 8.321 2.718 -0.2943 0.5187 0.4291 40939TIP3 OH287921 0.513 1.296 1.676 0.2989 -0.3214 -0.6222 40939TIP3 H187922 0.543 1.206 1.684 -2.1049 -1.0454 1.7595 40939TIP3 H287923 0.420 1.293 1.697 -0.0569 2.6326 -1.2376 40940TIP3 OH287924 10.090 2.263 12.704 -0.0698 -0.1275 -0.1256 40940TIP3 H187925 10.070 2.307 12.621 -3.3433 -0.4924 0.3637 40940TIP3 H287926 10.117 2.334 12.763 -0.5317 0.5378 -0.7000 40941TIP3 OH287927 10.839 8.441 0.211 -0.0686 0.2413 -0.5484 40941TIP3 H187928 10.816 8.478 0.126 -1.4462 -0.9824 -0.7526 40941TIP3 H287929 10.766 8.383 0.233 0.7919 -0.3543 0.9430 40942TIP3 OH287930 0.551 12.141 0.760 -0.5289 -0.5423 -0.4656 40942TIP3 H187931 0.555 12.045 0.761 -0.4799 -0.5384 0.9610 40942TIP3 H287932 0.582 12.168 0.846 -1.3840 0.7297 -0.5219 40943TIP3 OH287933 5.726 8.846 3.996 0.6817 -0.2000 -0.0023 40943TIP3 H187934 5.770 8.773 3.952 0.4091 -0.8921 0.8424 40943TIP3 H287935 5.645 8.808 4.029 -0.8243 1.1434 -1.9000 40944TIP3 OH287936 12.224 7.209 9.448 -0.6591 0.5667 0.1850 40944TIP3 H187937 12.157 7.147 9.476 0.1040 -0.0423 0.7053 40944TIP3 H287938 12.179 7.294 9.447 -1.4430 0.1622 0.4898 40945TIP3 OH287939 5.009 2.139 10.173 -0.2779 -0.5731 0.9187 40945TIP3 H187940 4.937 2.179 10.223 0.2955 0.7691 0.7096 40945TIP3 H287941 5.086 2.188 10.199 0.2492 -0.7176 -0.3190 40946TIP3 OH287942 8.685 12.157 14.095 0.8682 0.5644 0.3636 40946TIP3 H187943 8.696 12.252 14.087 1.1122 0.5035 -0.0962 40946TIP3 H287944 8.734 12.122 14.021 -1.2578 0.1908 -0.9464 40947TIP3 OH287945 0.380 2.359 4.246 0.4061 -0.0723 -0.1950 40947TIP3 H187946 0.362 2.385 4.156 -0.2625 2.6657 0.6556 40947TIP3 H287947 0.472 2.331 4.245 0.1406 -0.9938 -1.8739 40948TIP3 OH287948 5.518 11.765 3.584 0.0871 -0.1820 0.0483 40948TIP3 H187949 5.530 11.772 3.679 0.5281 -0.3840 0.0107 40948TIP3 H287950 5.533 11.853 3.551 -0.6751 0.0231 0.2251 40949TIP3 OH287951 9.192 11.881 2.303 -0.2520 0.1285 0.2266 40949TIP3 H187952 9.172 11.843 2.388 0.0900 0.4831 0.4647 40949TIP3 H287953 9.130 11.838 2.243 0.8807 -1.6621 0.2664 40950TIP3 OH287954 9.172 0.596 1.824 0.6971 -0.3162 -0.2270 40950TIP3 H187955 9.255 0.610 1.780 0.2311 0.8392 -0.7736 40950TIP3 H287956 9.106 0.610 1.757 0.0394 -2.4891 -0.1349 40951TIP3 OH287957 5.845 5.945 2.843 0.4006 0.4977 -0.0447 40951TIP3 H187958 5.920 5.976 2.793 3.1610 -1.5256 2.5242 40951TIP3 H287959 5.822 5.861 2.804 1.1740 -0.0802 0.7164 40952TIP3 OH287960 8.918 7.730 0.244 0.0343 0.3947 -0.3307 40952TIP3 H187961 8.993 7.785 0.269 0.7699 -1.2905 1.4912 40952TIP3 H287962 8.935 7.705 0.153 0.2052 2.2823 -0.8508 40953TIP3 OH287963 0.239 3.485 4.885 0.1169 -0.7925 -0.3281 40953TIP3 H187964 0.297 3.557 4.911 2.0147 -2.6366 0.8954 40953TIP3 H287965 0.153 3.510 4.920 1.0855 0.1577 1.5558 40954TIP3 OH287966 3.234 3.329 11.679 0.0853 -0.3976 -0.6185 40954TIP3 H187967 3.192 3.244 11.695 -1.4128 0.1980 -1.2376 40954TIP3 H287968 3.327 3.309 11.677 -0.1885 -1.9086 -0.0125 40955TIP3 OH287969 8.740 8.841 1.354 -0.2195 0.0765 -0.4386 40955TIP3 H187970 8.650 8.866 1.333 -0.7551 -0.6371 0.9209 40955TIP3 H287971 8.734 8.751 1.386 0.9010 0.1904 0.1535 40956TIP3 OH287972 5.913 7.191 4.118 0.0107 0.5467 -0.0954 40956TIP3 H187973 5.902 7.221 4.028 0.8578 0.1147 -0.3546 40956TIP3 H287974 5.894 7.097 4.115 1.8094 0.1575 -0.1993 40957TIP3 OH287975 5.326 11.045 11.808 -0.6059 0.0639 0.3386 40957TIP3 H187976 5.310 11.137 11.786 -1.1414 0.2378 1.3605 40957TIP3 H287977 5.238 11.009 11.823 -0.3015 0.1152 2.6499 40958TIP3 OH287978 2.939 3.421 0.734 0.6968 -0.4740 0.2104 40958TIP3 H187979 3.013 3.361 0.732 0.9240 -0.1803 -1.0044 40958TIP3 H287980 2.952 3.472 0.814 2.2596 0.1333 -0.3958 40959TIP3 OH287981 11.300 11.241 2.208 -0.2798 -0.4843 -0.5918 40959TIP3 H187982 11.229 11.198 2.256 -0.2531 -0.3467 -0.4240 40959TIP3 H287983 11.264 11.327 2.184 0.4029 0.2969 1.0225 40960TIP3 OH287984 0.296 7.646 0.299 -0.0827 -0.6478 0.2034 40960TIP3 H187985 0.376 7.612 0.259 0.4887 1.1945 -0.3336 40960TIP3 H287986 0.247 7.684 0.226 0.6526 2.1463 1.0390 40961TIP3 OH287987 9.074 8.434 2.872 -0.0283 0.2949 -0.1012 40961TIP3 H187988 9.071 8.526 2.847 -0.5895 0.6686 1.2305 40961TIP3 H287989 9.007 8.425 2.940 2.7006 -0.1293 2.7752 40962TIP3 OH287990 1.377 3.636 4.201 0.1044 0.0218 0.3801 40962TIP3 H187991 1.439 3.648 4.129 -0.2601 0.8615 0.2012 40962TIP3 H287992 1.322 3.562 4.174 -1.4403 1.6584 -1.2363 40963TIP3 OH287993 1.841 10.386 3.032 0.3800 0.0077 -0.8953 40963TIP3 H187994 1.908 10.434 2.982 1.7624 1.6063 2.2171 40963TIP3 H287995 1.761 10.436 3.020 0.8695 0.7954 -0.9270 40964TIP3 OH287996 11.589 10.539 3.074 -0.0469 0.0921 -0.8397 40964TIP3 H187997 11.497 10.560 3.091 -0.3844 -1.6677 -0.2416 40964TIP3 H287998 11.588 10.492 2.991 0.2999 -0.0335 -0.7732 40965TIP3 OH287999 5.216 7.860 9.767 0.0809 0.2801 -0.0363 40965TIP3 H188000 5.172 7.845 9.850 -1.1783 2.1186 -0.3166 40965TIP3 H288001 5.159 7.818 9.702 -0.0013 0.5983 -0.1683 40966TIP3 OH288002 6.695 5.158 10.035 0.3582 -0.1570 0.5674 40966TIP3 H188003 6.688 5.150 10.130 -0.5090 1.9773 0.7303 40966TIP3 H288004 6.615 5.119 10.001 0.4432 -0.4726 0.7224 40967TIP3 OH288005 1.314 3.487 11.018 0.4144 -0.5504 0.0245 40967TIP3 H188006 1.334 3.395 11.035 0.8559 -0.1778 1.6395 40967TIP3 H288007 1.231 3.502 11.062 -1.2585 -0.8846 -2.7565 40968TIP3 OH288008 8.187 4.412 3.789 0.6947 0.4108 -0.4891 40968TIP3 H188009 8.101 4.417 3.747 0.6750 -1.3945 -0.7545 40968TIP3 H288010 8.194 4.493 3.839 -0.3468 1.4744 -1.9755 40969TIP3 OH288011 12.117 4.808 11.243 0.0163 -0.0226 0.3585 40969TIP3 H188012 12.085 4.899 11.246 -0.1593 -0.0539 -0.3054 40969TIP3 H288013 12.141 4.795 11.151 0.5587 -0.4750 0.5611 40970TIP3 OH288014 3.779 4.352 2.975 0.3107 0.3340 -0.3367 40970TIP3 H188015 3.703 4.346 2.916 0.5495 1.0850 -0.7318 40970TIP3 H288016 3.840 4.409 2.929 2.1003 -2.0357 -1.0896 40971TIP3 OH288017 6.204 1.005 4.072 0.0688 0.5216 -0.0543 40971TIP3 H188018 6.155 0.924 4.056 1.2429 -0.5520 1.3613 40971TIP3 H288019 6.238 1.030 3.987 0.9889 -1.4099 -0.3157 40972TIP3 OH288020 9.959 5.058 11.940 0.0382 -0.1306 0.2078 40972TIP3 H188021 9.975 5.113 12.017 -0.3988 -0.4655 0.5449 40972TIP3 H288022 10.039 5.066 11.888 -1.0743 3.1746 -1.2630 40973TIP3 OH288023 5.164 0.023 12.676 0.0594 -0.0499 -0.3438 40973TIP3 H188024 5.147 12.217 12.743 2.2372 -0.4845 -0.1536 40973TIP3 H288025 5.138 12.243 12.594 0.5523 -0.8162 -0.1253 40974TIP3 OH288026 6.773 0.043 3.844 0.1585 -0.4351 -0.1653 40974TIP3 H188027 6.686 0.033 3.882 -1.3932 3.2672 -2.2518 40974TIP3 H288028 6.804 0.128 3.876 1.8646 -0.4953 -1.5023 40975TIP3 OH288029 9.600 7.669 12.092 1.0064 -0.0283 0.0419 40975TIP3 H188030 9.676 7.712 12.133 0.8468 2.3158 -1.8716 40975TIP3 H288031 9.525 7.702 12.141 1.0578 -0.3835 0.3632 40976TIP3 OH288032 10.916 0.706 11.248 0.6349 -0.1583 0.3253 40976TIP3 H188033 10.946 0.634 11.305 -0.5585 -0.5072 0.5511 40976TIP3 H288034 10.842 0.668 11.201 1.0567 0.4173 -0.8112 40977TIP3 OH288035 5.525 11.470 1.373 0.2551 -0.0375 0.0684 40977TIP3 H188036 5.453 11.530 1.389 -0.3803 -0.9555 0.7452 40977TIP3 H288037 5.557 11.446 1.460 1.4300 0.3957 -0.2141 40978TIP3 OH288038 11.444 3.677 5.293 -0.0602 0.2529 -0.2959 40978TIP3 H188039 11.453 3.582 5.285 0.3550 0.4175 -2.4833 40978TIP3 H288040 11.513 3.713 5.237 -0.8012 1.8269 -0.2645 40979TIP3 OH288041 7.751 1.387 0.862 -0.4719 0.2143 0.1589 40979TIP3 H188042 7.719 1.473 0.888 -0.1247 0.0714 1.1295 40979TIP3 H288043 7.841 1.384 0.895 -0.5719 -0.6192 0.3827 40980TIP3 OH288044 8.696 0.522 14.146 -0.1842 -0.7109 0.5477 40980TIP3 H188045 8.716 0.551 0.002 2.1933 1.7036 -0.5946 40980TIP3 H288046 8.764 0.458 14.126 0.9005 0.6112 -0.2580 40981TIP3 OH288047 2.321 3.889 0.059 0.4432 -0.1876 -0.2360 40981TIP3 H188048 2.309 3.842 14.210 -0.2371 -0.0630 -0.2132 40981TIP3 H288049 2.293 3.827 0.126 0.8629 -0.2377 -0.1028 40982TIP3 OH288050 4.048 0.708 0.361 -0.5237 -0.5301 0.2511 40982TIP3 H188051 4.043 0.613 0.371 -1.3345 -0.3478 1.8844 40982TIP3 H288052 4.140 0.729 0.376 -0.7109 -0.8636 2.1268 40983TIP3 OH288053 0.535 7.036 9.399 0.0967 -0.0681 0.1973 40983TIP3 H188054 0.478 7.099 9.442 -0.1452 0.1352 -0.4061 40983TIP3 H288055 0.616 7.084 9.383 -0.1636 0.1741 -0.4595 40984TIP3 OH288056 3.267 2.480 11.975 0.4898 -0.5390 0.8221 40984TIP3 H188057 3.213 2.402 11.975 0.8059 -0.7853 -0.2004 40984TIP3 H288058 3.334 2.464 12.041 1.2707 -1.6738 -0.1980 40985TIP3 OH288059 7.242 9.495 13.247 0.2633 -0.8304 -0.0880 40985TIP3 H188060 7.183 9.420 13.242 1.5361 -1.8395 -0.3996 40985TIP3 H288061 7.292 9.481 13.327 0.4268 -0.2399 -0.0846 40986TIP3 OH288062 2.262 9.950 8.946 -0.5681 -0.0409 -0.1462 40986TIP3 H188063 2.330 9.994 8.997 -3.2500 1.7945 2.1802 40986TIP3 H288064 2.231 9.880 9.003 -1.3435 -0.1621 -0.7097 40987TIP3 OH288065 2.002 1.614 1.916 -0.4825 0.0645 0.2745 40987TIP3 H188066 2.017 1.572 1.831 -1.2218 -0.5476 0.4291 40987TIP3 H288067 1.935 1.680 1.898 -0.1364 0.4062 0.2477 40988TIP3 OH288068 3.198 3.882 9.109 0.9295 -0.5959 0.6116 40988TIP3 H188069 3.175 3.797 9.147 2.4836 -0.5382 1.7987 40988TIP3 H288070 3.290 3.871 9.083 1.0193 0.6017 0.3952 40989TIP3 OH288071 8.587 11.485 1.011 -0.0159 0.0272 -0.1512 40989TIP3 H188072 8.669 11.456 0.973 0.3452 1.2765 -0.3707 40989TIP3 H288073 8.554 11.551 0.950 -0.5371 0.4676 0.5947 40990TIP3 OH288074 6.224 9.966 9.565 -0.6873 -0.7299 -0.5775 40990TIP3 H188075 6.191 9.922 9.487 -1.5959 -0.9329 -0.0931 40990TIP3 H288076 6.177 9.926 9.637 1.5445 -1.9306 0.3006 40991TIP3 OH288077 5.421 1.115 9.850 -0.1905 0.0177 0.0056 40991TIP3 H188078 5.386 1.028 9.871 -1.9165 1.1904 2.5636 40991TIP3 H288079 5.347 1.162 9.812 -0.1428 1.1637 1.2378 40992TIP3 OH288080 9.303 2.424 2.375 0.0882 0.1883 0.7302 40992TIP3 H188081 9.380 2.413 2.431 1.2078 0.8876 -0.6041 40992TIP3 H288082 9.309 2.353 2.312 0.8115 1.4217 -0.6404 40993TIP3 OH288083 0.491 9.633 5.375 0.0246 0.0046 -0.3272 40993TIP3 H188084 0.510 9.696 5.444 -0.3477 -0.9077 0.6324 40993TIP3 H288085 0.576 9.602 5.346 0.2042 0.8194 -0.6999 40994TIP3 OH288086 4.017 3.968 13.602 -0.2146 -0.3968 -0.0360 40994TIP3 H188087 3.967 3.955 13.521 -0.0290 0.2531 -0.2673 40994TIP3 H288088 4.056 3.883 13.621 2.6458 0.2063 -2.5741 40995TIP3 OH288089 0.802 2.965 10.103 -0.2312 0.8167 0.2932 40995TIP3 H188090 0.798 3.060 10.110 -1.2546 0.9015 -1.0311 40995TIP3 H288091 0.895 2.946 10.088 -0.1916 1.7396 -0.7338 40996TIP3 OH288092 10.301 9.902 12.089 -0.1231 0.7124 0.6814 40996TIP3 H188093 10.283 9.982 12.039 -2.8184 1.3855 2.4829 40996TIP3 H288094 10.226 9.845 12.071 0.1000 -0.0302 1.9992 40997TIP3 OH288095 3.745 2.867 12.093 0.2731 -0.1896 0.2100 40997TIP3 H188096 3.703 2.888 12.176 -0.8868 -0.3748 -0.3057 40997TIP3 H288097 3.733 2.773 12.082 -0.8807 0.0436 -0.8225 40998TIP3 OH288098 10.974 2.939 13.074 0.1214 -0.1305 -0.6985 40998TIP3 H188099 10.958 2.909 12.984 0.0957 1.4574 -1.2559 40998TIP3 H288100 10.949 2.864 13.129 1.0223 -1.4794 -2.0276 40999TIP3 OH288101 10.311 7.404 9.212 -0.1338 0.4575 0.3461 40999TIP3 H188102 10.293 7.320 9.254 0.8940 0.3843 0.6686 40999TIP3 H288103 10.390 7.436 9.256 0.0806 1.0969 -0.4877 41000TIP3 OH288104 8.983 7.214 0.497 -0.7779 0.7404 0.1457 41000TIP3 H188105 8.990 7.135 0.443 1.7562 1.4369 -0.7244 41000TIP3 H288106 8.933 7.275 0.443 -2.1024 -0.0069 0.5068 41001TIP3 OH288107 9.740 7.266 0.683 -0.0658 0.1671 -0.8452 41001TIP3 H188108 9.825 7.307 0.668 -0.1941 0.1485 -1.7050 41001TIP3 H288109 9.749 7.177 0.647 0.4519 -0.8674 1.6877 41002TIP3 OH288110 5.778 0.625 13.876 0.3118 0.1568 -0.1342 41002TIP3 H188111 5.805 0.690 13.941 -0.9004 -0.6021 1.1772 41002TIP3 H288112 5.861 0.586 13.847 0.9167 0.8437 0.6005 41003TIP3 OH288113 7.488 11.739 9.282 -0.2811 -0.0325 -0.3613 41003TIP3 H188114 7.395 11.759 9.284 -0.4797 -0.9224 0.7040 41003TIP3 H288115 7.493 11.649 9.248 -0.0188 -0.7862 1.5204 41004TIP3 OH288116 4.279 11.730 10.871 0.2305 -0.4199 -0.1820 41004TIP3 H188117 4.262 11.687 10.787 -0.3909 -0.2320 -0.1609 41004TIP3 H288118 4.242 11.670 10.936 -0.0664 -0.1581 -0.1062 41005TIP3 OH288119 1.605 2.869 5.243 0.3813 -0.2218 -0.1654 41005TIP3 H188120 1.610 2.825 5.328 0.8375 -0.6157 -0.3926 41005TIP3 H288121 1.531 2.930 5.252 1.0668 0.4860 0.8552 41006TIP3 OH288122 0.227 3.361 13.024 -0.5021 -0.1959 0.1736 41006TIP3 H188123 0.282 3.435 13.001 2.4223 -2.0248 0.6915 41006TIP3 H288124 0.215 3.313 12.942 -0.4948 -0.3104 0.2395 41007TIP3 OH288125 7.551 11.582 13.345 -0.8785 -0.4344 0.2678 41007TIP3 H188126 7.609 11.553 13.275 -0.2451 0.0485 0.5837 41007TIP3 H288127 7.564 11.518 13.416 1.2108 1.0596 1.3198 41008TIP3 OH288128 8.176 1.871 3.719 0.7190 -0.2894 -0.2152 41008TIP3 H188129 8.209 1.819 3.793 0.2614 0.4104 0.4999 41008TIP3 H288130 8.207 1.960 3.737 -0.6990 0.1926 -0.0429 41009TIP3 OH288131 7.945 12.232 3.112 0.1237 0.9468 -0.2987 41009TIP3 H188132 7.939 12.170 3.039 -0.1044 2.5661 -1.7306 41009TIP3 H288133 8.032 0.011 3.102 0.3831 0.6731 0.7766 41010TIP3 OH288134 6.500 0.456 1.689 -0.5675 0.0290 -0.4303 41010TIP3 H188135 6.531 0.492 1.606 -0.6995 0.0263 -0.4814 41010TIP3 H288136 6.467 0.532 1.738 1.3232 0.3360 0.4407 41011TIP3 OH288137 2.019 4.482 3.636 0.4047 0.1870 -0.4659 41011TIP3 H188138 1.970 4.484 3.719 1.5969 1.1041 0.2541 41011TIP3 H288139 1.986 4.557 3.587 0.5637 0.3677 -0.2976 41012TIP3 OH288140 10.432 3.212 0.658 -0.7008 -0.6120 -0.5280 41012TIP3 H188141 10.510 3.229 0.710 -1.0155 -0.0495 -0.2341 41012TIP3 H288142 10.457 3.238 0.569 -1.3449 2.1437 -0.0148 41013TIP3 OH288143 7.594 3.449 3.826 -0.0808 -0.1433 0.8576 41013TIP3 H188144 7.667 3.408 3.779 -0.0330 -2.3538 2.6719 41013TIP3 H288145 7.517 3.426 3.775 0.2054 -0.5170 0.5847 41014TIP3 OH288146 11.886 10.775 1.382 -0.5926 0.8193 0.0518 41014TIP3 H188147 11.843 10.801 1.300 -0.5402 1.1262 0.1201 41014TIP3 H288148 11.964 10.728 1.354 -0.0038 1.8682 -0.0825 41015TIP3 OH288149 6.704 9.877 3.677 0.0725 -0.1068 0.4470 41015TIP3 H188150 6.680 9.936 3.606 -1.5579 -0.7316 0.4268 41015TIP3 H288151 6.620 9.853 3.718 0.9583 0.2272 2.5868 41016TIP3 OH288152 1.900 2.360 11.529 0.1928 -0.3854 0.0362 41016TIP3 H188153 1.819 2.351 11.479 -0.9453 1.0282 1.5344 41016TIP3 H288154 1.958 2.409 11.470 -0.5955 -0.0217 -0.4587 41017TIP3 OH288155 7.531 11.478 13.610 0.1788 0.2959 -0.4561 41017TIP3 H188156 7.572 11.551 13.655 1.1113 0.7733 -2.0291 41017TIP3 H288157 7.437 11.487 13.630 0.2369 2.1036 -0.8821 41018TIP3 OH288158 8.930 11.091 13.012 0.0685 0.3205 0.3000 41018TIP3 H188159 8.872 11.152 13.058 0.3718 -1.2185 2.9056 41018TIP3 H288160 9.015 11.135 13.012 0.3366 -0.0962 2.3639 41019TIP3 OH288161 5.711 1.216 1.070 0.2558 -0.7599 0.3921 41019TIP3 H188162 5.631 1.186 1.028 0.3759 0.4593 -0.7488 41019TIP3 H288163 5.727 1.152 1.140 -0.9260 -1.8043 -0.2677 41020TIP3 OH288164 7.023 0.284 10.461 -0.2812 0.6386 -0.2171 41020TIP3 H188165 7.012 0.357 10.522 2.0120 -0.2009 1.2997 41020TIP3 H288166 7.026 0.206 10.516 -1.1402 -0.4988 -1.6859 41021TIP3 OH288167 7.203 8.547 2.770 0.0601 0.1745 0.1449 41021TIP3 H188168 7.243 8.598 2.700 -2.4384 0.1947 -1.4014 41021TIP3 H288169 7.249 8.463 2.769 1.4384 0.9082 -0.0761 41022TIP3 OH288170 12.129 8.703 9.362 -0.1135 -0.3086 -0.0376 41022TIP3 H188171 12.120 8.650 9.441 -1.3791 1.5947 1.2003 41022TIP3 H288172 12.146 8.640 9.292 -0.3015 -2.1903 1.5289 41023TIP3 OH288173 5.749 6.147 3.805 0.1103 -0.2570 0.6455 41023TIP3 H188174 5.783 6.228 3.843 0.8600 -0.1216 -0.2844 41023TIP3 H288175 5.716 6.172 3.719 1.2599 -1.0894 -0.0732 41024TIP3 OH288176 6.362 2.378 1.872 0.4762 -0.4460 0.2095 41024TIP3 H188177 6.423 2.426 1.927 -0.4788 0.6531 0.3632 41024TIP3 H288178 6.376 2.414 1.784 -0.0922 -0.0036 0.2884 41025TIP3 OH288179 6.116 8.700 4.419 -0.1112 -0.6506 -0.2741 41025TIP3 H188180 6.050 8.654 4.367 1.3582 -2.3286 -0.7914 41025TIP3 H288181 6.195 8.697 4.365 0.8633 -0.3663 1.0761 41026TIP3 OH288182 5.632 7.474 11.300 -0.1993 -0.5224 -0.0322 41026TIP3 H188183 5.684 7.512 11.371 -0.3857 1.2538 -0.8068 41026TIP3 H288184 5.611 7.386 11.331 -0.6320 0.3385 2.3200 41027TIP3 OH288185 8.850 6.277 0.700 -0.2909 0.4009 0.4086 41027TIP3 H188186 8.845 6.360 0.747 2.6167 0.5424 0.6506 41027TIP3 H288187 8.801 6.291 0.619 -2.2013 1.3849 1.6873 41028TIP3 OH288188 0.850 10.660 11.508 -0.1393 0.0301 0.3065 41028TIP3 H188189 0.907 10.737 11.503 -1.4333 1.0175 0.3028 41028TIP3 H288190 0.902 10.594 11.554 1.0233 0.8796 0.2411 41029TIP3 OH288191 9.430 7.970 13.570 0.0269 -0.1871 -0.4695 41029TIP3 H188192 9.350 8.020 13.556 -0.2607 -0.9146 -1.5339 41029TIP3 H288193 9.411 7.883 13.534 0.9704 -0.6619 0.1288 41030TIP3 OH288194 7.757 11.246 0.038 -0.1130 0.5543 0.3476 41030TIP3 H188195 7.754 11.218 14.180 -2.7614 0.9346 0.2396 41030TIP3 H288196 7.780 11.167 0.087 -0.7739 -0.1682 -0.4871 41031TIP3 OH288197 1.420 6.655 13.109 -0.3717 -0.5139 0.0090 41031TIP3 H188198 1.411 6.667 13.204 -0.5703 0.4500 -0.1244 41031TIP3 H288199 1.513 6.668 13.092 -0.5667 0.8310 -0.1191 41032TIP3 OH288200 4.529 0.073 3.425 -0.6135 0.1225 -0.0632 41032TIP3 H188201 4.512 0.128 3.349 0.3473 -0.0140 -0.3841 41032TIP3 H288202 4.612 0.105 3.460 -0.9936 0.1284 0.8855 41033TIP3 OH288203 8.191 7.423 4.670 -0.1132 0.3996 -0.6303 41033TIP3 H188204 8.276 7.379 4.674 -1.1933 -1.9042 -1.3573 41033TIP3 H288205 8.167 7.421 4.577 -0.7059 1.5726 -0.5215 41034TIP3 OH288206 2.421 5.110 12.829 -0.1186 0.2003 -0.1401 41034TIP3 H188207 2.373 5.028 12.817 2.4185 -1.3877 -0.2558 41034TIP3 H288208 2.431 5.119 12.923 0.3745 -0.1510 -0.1520 41035TIP3 OH288209 4.549 9.228 2.620 0.2893 -0.4035 -0.6651 41035TIP3 H188210 4.632 9.275 2.615 0.3055 -0.5656 -2.8906 41035TIP3 H288211 4.550 9.170 2.544 -1.4975 -1.0405 -0.2470 41036TIP3 OH288212 0.442 2.483 9.842 0.2484 0.3445 -0.3239 41036TIP3 H188213 0.427 2.547 9.772 -1.5964 0.3940 0.0756 41036TIP3 H288214 0.485 2.533 9.911 2.9687 0.0976 -1.6933 41037TIP3 OH288215 6.822 10.926 12.942 0.7028 -0.3170 -1.1514 41037TIP3 H188216 6.862 11.004 12.982 -1.2134 0.0946 0.1027 41037TIP3 H288217 6.793 10.873 13.016 -0.9924 -0.6096 -1.9672 41038TIP3 OH288218 4.599 6.439 0.683 -0.0744 0.1708 0.7777 41038TIP3 H188219 4.512 6.479 0.680 -0.5780 -0.9464 -1.4775 41038TIP3 H288220 4.582 6.345 0.683 1.1440 -0.0637 0.7607 41039TIP3 OH288221 7.572 0.503 10.751 -0.0483 0.4039 -0.0620 41039TIP3 H188222 7.653 0.466 10.717 0.6548 0.8293 1.0939 41039TIP3 H288223 7.579 0.597 10.735 -0.6516 0.3606 -0.6192 41040TIP3 OH288224 2.242 4.426 14.191 0.0310 0.2033 -0.3176 41040TIP3 H188225 2.157 4.467 14.207 -0.4366 -0.6332 -0.5667 41040TIP3 H288226 2.239 4.345 0.009 -0.3493 -1.0881 -2.2787 41041TIP3 OH288227 6.227 0.917 2.760 -0.2621 -0.0864 0.4725 41041TIP3 H188228 6.149 0.945 2.712 -0.7041 0.6944 1.5987 41041TIP3 H288229 6.263 0.998 2.797 0.6552 -0.5368 0.6076 41042TIP3 OH288230 8.554 4.008 13.581 0.2203 -0.2190 0.2033 41042TIP3 H188231 8.505 3.929 13.558 -0.6006 0.3904 -0.2041 41042TIP3 H288232 8.492 4.080 13.567 0.4464 0.3919 2.0491 41043TIP3 OH288233 2.398 7.846 8.858 -0.6898 0.4979 0.5006 41043TIP3 H188234 2.421 7.757 8.830 -0.5167 0.2558 1.3791 41043TIP3 H288235 2.307 7.839 8.887 -1.0006 0.8381 -0.3618 41044TIP3 OH288236 6.634 5.260 14.037 -0.0210 -0.1923 0.1592 41044TIP3 H188237 6.688 5.321 14.087 -0.1687 -0.8774 1.2071 41044TIP3 H288238 6.693 5.188 14.015 -0.3327 -0.6335 0.7329 41045TIP3 OH288239 6.197 9.030 3.883 -0.4461 -0.0201 0.7208 41045TIP3 H188240 6.140 9.107 3.877 -0.0350 0.2356 -0.1204 41045TIP3 H288241 6.187 8.985 3.799 1.1896 0.4912 0.2014 41046TIP3 OH288242 7.326 9.552 4.097 -0.3753 -0.5845 0.1440 41046TIP3 H188243 7.291 9.492 4.163 -4.2160 -1.2587 -2.2037 41046TIP3 H288244 7.298 9.639 4.127 -1.7379 -0.8485 -0.2852 41047TIP3 OH288245 6.544 9.720 3.831 -0.2730 -0.2452 0.3244 41047TIP3 H188246 6.571 9.634 3.861 -0.7057 0.1125 1.8609 41047TIP3 H288247 6.493 9.755 3.904 1.3425 2.0081 0.4733 41048TIP3 OH288248 10.953 6.208 9.217 0.0801 -0.4034 0.3567 41048TIP3 H188249 11.017 6.167 9.159 -0.2717 -1.2226 0.5364 41048TIP3 H288250 11.006 6.261 9.277 0.7536 -2.2249 1.4602 41049TIP3 OH288251 0.885 6.887 0.597 0.3842 0.3659 -0.1291 41049TIP3 H188252 0.913 6.805 0.638 -2.5969 -0.6698 0.0150 41049TIP3 H288253 0.938 6.893 0.517 0.5184 -1.8188 -0.2545 41050TIP3 OH288254 10.330 9.902 1.656 -0.4035 0.0124 -0.0184 41050TIP3 H188255 10.328 9.825 1.599 -1.0128 1.3979 -1.9711 41050TIP3 H288256 10.384 9.876 1.730 0.5251 -1.8437 -1.2820 41051TIP3 OH288257 12.165 1.481 13.918 0.0098 -0.4088 -0.2794 41051TIP3 H188258 12.097 1.432 13.872 0.3120 -0.1548 -1.0212 41051TIP3 H288259 12.238 1.485 13.856 0.6612 -0.5742 0.4586 41052TIP3 OH288260 0.397 10.634 3.524 -0.1186 0.8555 0.2756 41052TIP3 H188261 0.438 10.671 3.602 0.4517 -1.6059 1.2167 41052TIP3 H288262 0.468 10.630 3.460 -0.0102 0.7624 0.4000 41053TIP3 OH288263 10.244 2.904 3.745 0.0379 0.2053 -0.2914 41053TIP3 H188264 10.205 2.976 3.695 -2.1292 -0.6006 0.1281 41053TIP3 H288265 10.189 2.898 3.824 1.4739 -0.5639 0.6934 41054TIP3 OH288266 9.241 11.525 10.262 0.3400 -0.1524 0.4918 41054TIP3 H188267 9.146 11.531 10.249 0.4841 0.7928 -0.3347 41054TIP3 H288268 9.255 11.440 10.303 -0.7102 -1.0938 -0.9962 41055TIP3 OH288269 4.197 8.297 0.870 -0.1370 -0.0429 -0.5765 41055TIP3 H188270 4.235 8.328 0.789 1.4318 0.5747 0.3573 41055TIP3 H288271 4.228 8.207 0.879 0.3860 0.1620 -0.2677 41056TIP3 OH288272 11.251 10.330 3.293 -0.0813 -0.1989 -0.1403 41056TIP3 H188273 11.191 10.397 3.328 -0.7465 -0.7148 -0.2832 41056TIP3 H288274 11.234 10.253 3.347 0.5711 -0.3047 -0.0848 41057TIP3 OH288275 1.208 1.841 1.224 -0.3295 0.2933 0.3931 41057TIP3 H188276 1.187 1.825 1.132 -0.4430 0.8514 0.3182 41057TIP3 H288277 1.299 1.815 1.233 -0.8653 -1.7156 0.6059 41058TIP3 OH288278 1.210 7.708 2.551 -0.0521 0.6254 0.3325 41058TIP3 H188279 1.204 7.716 2.456 -1.7367 -2.4225 0.0551 41058TIP3 H288280 1.304 7.710 2.570 0.3876 0.0006 -1.5532 41059TIP3 OH288281 11.044 8.253 4.782 0.5352 -0.5685 -0.5796 41059TIP3 H188282 11.116 8.248 4.720 0.3063 -2.5721 -0.7291 41059TIP3 H288283 11.035 8.165 4.817 -2.9924 -0.8939 -1.8862 41060TIP3 OH288284 11.723 6.600 5.532 -0.0322 0.6315 0.5622 41060TIP3 H188285 11.659 6.538 5.498 -0.9196 0.5004 2.3608 41060TIP3 H288286 11.671 6.669 5.573 0.9681 1.1089 1.0837 41061TIP3 OH288287 4.498 9.374 13.356 -0.4855 -1.1498 -0.2666 41061TIP3 H188288 4.579 9.418 13.381 -0.4531 -1.9828 1.1897 41061TIP3 H288289 4.514 9.342 13.268 0.8971 -1.5805 0.1228 41062TIP3 OH288290 11.759 9.590 14.168 0.0168 0.0665 0.1068 41062TIP3 H188291 11.699 9.520 14.194 -0.3858 0.8426 1.3177 41062TIP3 H288292 11.838 9.574 14.220 -0.0678 0.4888 0.3712 41063TIP3 OH288293 11.993 4.046 13.913 0.5567 0.4895 0.2223 41063TIP3 H188294 11.925 4.067 13.977 -0.4312 -1.1857 -0.2044 41063TIP3 H288295 12.009 4.128 13.866 0.5866 1.5002 1.9331 41064TIP3 OH288296 2.885 0.979 11.721 -1.0810 -0.3972 -0.1909 41064TIP3 H188297 2.813 0.968 11.659 -1.1141 0.4979 -0.3305 41064TIP3 H288298 2.934 1.054 11.687 -0.7887 -0.2369 0.5679 41065TIP3 OH288299 5.350 4.325 14.189 -0.2725 0.8458 -0.5786 41065TIP3 H188300 5.394 4.246 14.157 -0.2785 -0.3920 2.1786 41065TIP3 H288301 5.258 4.312 14.168 -0.3705 -0.2496 0.4094 41066TIP3 OH288302 8.778 8.092 12.566 0.4311 -0.1607 0.5715 41066TIP3 H188303 8.845 8.052 12.622 0.3744 0.4774 1.1140 41066TIP3 H288304 8.749 8.169 12.615 0.6048 0.5994 -0.4885 41067TIP3 OH288305 1.589 0.713 2.831 0.5883 0.1090 0.0382 41067TIP3 H188306 1.628 0.628 2.810 0.7556 -0.1089 1.1659 41067TIP3 H288307 1.601 0.722 2.926 -0.5221 0.8302 0.1281 41068TIP3 OH288308 8.630 0.058 13.544 0.4076 0.0505 -0.1423 41068TIP3 H188309 8.666 0.142 13.515 -1.8425 1.3648 0.6448 41068TIP3 H288310 8.632 0.003 13.466 0.7298 1.2506 -1.0106 41069TIP3 OH288311 6.097 9.537 0.449 -0.0276 0.1929 0.3522 41069TIP3 H188312 6.099 9.621 0.494 0.2756 0.9971 -1.1057 41069TIP3 H288313 6.014 9.538 0.401 1.2397 0.9347 -1.9431 41070TIP3 OH288314 1.763 0.041 12.866 0.0913 0.2366 -0.2303 41070TIP3 H188315 1.822 0.082 12.801 -1.0916 1.4047 -0.6051 41070TIP3 H288316 1.693 0.105 12.878 -1.2378 -1.2126 0.0284 41071TIP3 OH288317 1.829 10.524 13.156 0.4082 0.3662 -0.3979 41071TIP3 H188318 1.784 10.577 13.090 0.5241 0.7052 -0.2077 41071TIP3 H288319 1.854 10.587 13.224 1.2520 0.1951 -0.5397 41072TIP3 OH288320 5.284 10.441 1.044 -0.5641 -0.3136 -0.4220 41072TIP3 H188321 5.304 10.496 1.119 -1.1409 1.3560 -1.4424 41072TIP3 H288322 5.237 10.366 1.081 -0.0759 0.0314 0.9658 41073TIP3 OH288323 0.324 5.908 0.843 0.0027 0.4895 0.2250 41073TIP3 H188324 0.276 5.963 0.780 -0.2872 0.2438 0.2305 41073TIP3 H288325 0.265 5.835 0.860 0.0697 0.5726 0.8114 41074TIP3 OH288326 5.003 3.111 2.078 -0.1621 0.1069 -0.4810 41074TIP3 H188327 5.071 3.111 2.010 2.6012 -1.2857 2.0483 41074TIP3 H288328 5.000 3.202 2.108 -0.9574 0.6017 -1.9291 41075TIP3 OH288329 4.231 9.055 13.556 -0.0604 -0.1177 -0.0966 41075TIP3 H188330 4.245 9.074 13.463 1.2756 -0.8895 -0.0872 41075TIP3 H288331 4.277 9.125 13.602 2.0943 -1.4752 -0.0590 41076TIP3 OH288332 0.173 3.596 1.083 -0.4324 0.5580 -0.1228 41076TIP3 H188333 0.162 3.622 0.991 0.0192 0.9841 -0.0595 41076TIP3 H288334 0.216 3.671 1.124 1.0893 -0.3330 0.0132 41077TIP3 OH288335 6.934 2.266 1.201 -0.5057 0.3745 -0.2300 41077TIP3 H188336 6.914 2.352 1.165 -2.2520 0.6530 1.2908 41077TIP3 H288337 7.021 2.246 1.166 -0.7165 2.0280 -1.8946 41078TIP3 OH288338 2.369 2.124 12.719 -0.0093 -0.3862 -0.4351 41078TIP3 H188339 2.409 2.051 12.765 -1.3326 -0.5802 0.4509 41078TIP3 H288340 2.441 2.162 12.668 0.6791 -2.3349 -0.9909 41079TIP3 OH288341 5.634 1.793 0.265 -0.7748 -0.2554 -0.1025 41079TIP3 H188342 5.610 1.750 0.347 0.4727 -0.2707 0.2748 41079TIP3 H288343 5.550 1.817 0.225 -1.4063 0.0040 1.3055 41080TIP3 OH288344 4.759 0.092 10.532 0.3260 0.1718 -0.3755 41080TIP3 H188345 4.701 0.071 10.605 0.0885 -2.5514 -1.2319 41080TIP3 H288346 4.707 0.151 10.477 0.4667 2.1767 1.4990 41081TIP3 OH288347 5.689 6.565 3.131 0.2171 0.0075 -0.5171 41081TIP3 H188348 5.761 6.598 3.184 0.6223 0.4816 -1.3499 41081TIP3 H288349 5.612 6.574 3.187 1.0480 -2.5349 1.2327 41082TIP3 OH288350 7.765 8.934 14.137 0.4889 -0.6143 -0.4135 41082TIP3 H188351 7.834 8.922 14.072 1.9025 3.2743 0.0648 41082TIP3 H288352 7.807 8.982 14.208 -2.3944 0.8029 0.4998 41083TIP3 OH288353 1.525 4.022 10.685 -0.3223 0.1909 -0.3696 41083TIP3 H188354 1.443 4.043 10.639 0.0985 1.8845 -0.4195 41083TIP3 H288355 1.506 3.941 10.732 -2.3489 1.0424 0.3795 41084TIP3 OH288356 1.967 10.007 8.685 0.2395 -0.6818 -0.3437 41084TIP3 H188357 2.016 10.066 8.627 -0.0822 -0.3278 -0.2594 41084TIP3 H288358 1.985 10.041 8.773 1.9001 -2.0727 -0.0880 41085TIP3 OH288359 0.266 11.323 11.969 0.2021 0.0541 -0.5231 41085TIP3 H188360 0.338 11.291 11.914 0.5875 1.1186 -0.6715 41085TIP3 H288361 0.225 11.392 11.917 -0.5668 -0.1512 -0.1995 41086TIP3 OH288362 11.504 3.864 11.260 -0.4610 0.1721 0.0000 41086TIP3 H188363 11.492 3.814 11.180 1.3044 0.7204 -0.6644 41086TIP3 H288364 11.458 3.814 11.327 -0.7368 -1.0715 -1.0783 41087TIP3 OH288365 7.873 2.771 12.734 -0.1673 -0.3800 -0.0094 41087TIP3 H188366 7.916 2.787 12.818 1.8374 0.7418 -1.1721 41087TIP3 H288367 7.787 2.735 12.758 0.0674 0.5042 2.5141 41088TIP3 OH288368 5.113 6.304 11.140 0.3099 0.0934 -0.2641 41088TIP3 H188369 5.171 6.228 11.149 -0.3826 -0.5623 -1.1226 41088TIP3 H288370 5.121 6.350 11.224 -0.6189 -1.9023 0.9909 41089TIP3 OH288371 10.688 5.956 12.320 0.4651 0.0583 -0.1902 41089TIP3 H188372 10.631 5.897 12.271 1.0394 -1.0487 0.4407 41089TIP3 H288373 10.660 6.044 12.293 -0.2565 -0.4896 -1.3176 41090TIP3 OH288374 5.304 8.531 2.119 -0.1811 0.1340 -0.1883 41090TIP3 H188375 5.293 8.558 2.028 -1.8092 -1.8048 -0.6485 41090TIP3 H288376 5.226 8.479 2.137 0.5766 -0.3046 2.0309 41091TIP3 OH288377 0.295 5.360 3.590 -0.9791 0.0961 0.2148 41091TIP3 H188378 0.289 5.382 3.683 0.1252 1.0778 0.0725 41091TIP3 H288379 0.350 5.281 3.589 1.1758 1.5046 0.2772 41092TIP3 OH288380 2.319 4.065 2.637 -0.3206 -0.1194 -0.4321 41092TIP3 H188381 2.389 4.126 2.613 1.3647 -2.3187 -1.4967 41092TIP3 H288382 2.358 4.009 2.705 -1.0695 -1.2884 -0.9168 41093TIP3 OH288383 6.394 1.347 0.575 -0.1452 0.6292 0.6417 41093TIP3 H188384 6.362 1.270 0.528 1.8047 1.5200 -2.4666 41093TIP3 H288385 6.430 1.312 0.657 -0.8088 -1.5081 0.0902 41094TIP3 OH288386 10.505 3.833 1.875 -0.3730 0.4761 -0.2772 41094TIP3 H188387 10.515 3.744 1.840 -0.1054 0.3386 0.1390 41094TIP3 H288388 10.553 3.888 1.813 1.5626 0.0293 0.7518 41095TIP3 OH288389 10.083 10.414 13.026 0.4541 -0.1215 -0.1774 41095TIP3 H188390 10.011 10.448 13.079 1.2839 -1.7130 2.1585 41095TIP3 H288391 10.045 10.402 12.939 -2.1885 -1.0701 0.9885 41096TIP3 OH288392 4.342 10.514 12.852 0.3654 -0.5017 -0.0107 41096TIP3 H188393 4.287 10.490 12.927 -0.1619 -0.1735 -0.2855 41096TIP3 H288394 4.364 10.606 12.868 -2.3780 0.5909 -1.8027 41097TIP3 OH288395 0.297 2.085 3.947 0.3696 0.0912 -0.3256 41097TIP3 H188396 0.301 2.180 3.955 -0.1110 0.1842 -1.0947 41097TIP3 H288397 0.388 2.057 3.942 0.5035 0.5529 -0.5001 41098TIP3 OH288398 2.576 8.500 13.617 0.3624 0.8908 0.2845 41098TIP3 H188399 2.523 8.491 13.538 0.0774 0.7238 0.4935 41098TIP3 H288400 2.623 8.417 13.624 -1.5744 -0.1840 1.7081 41099TIP3 OH288401 4.439 0.358 1.070 0.0912 0.6001 0.2613 41099TIP3 H188402 4.438 0.415 0.992 -1.3444 -0.0280 -0.2069 41099TIP3 H288403 4.465 0.416 1.141 0.8280 1.3330 -0.5753 41100TIP3 OH288404 5.787 10.366 12.360 0.6585 0.4370 0.2663 41100TIP3 H188405 5.846 10.298 12.392 -1.0894 -1.2031 0.1464 41100TIP3 H288406 5.792 10.359 12.264 -1.0736 -0.9683 0.2511 41101TIP3 OH288407 8.266 2.973 11.536 0.1340 -0.1178 0.7054 41101TIP3 H188408 8.178 3.011 11.529 0.5691 0.8834 0.5918 41101TIP3 H288409 8.250 2.880 11.550 -0.9441 -0.0486 0.0445 41102TIP3 OH288410 6.569 9.424 2.112 0.1192 -0.3785 0.1530 41102TIP3 H188411 6.601 9.341 2.149 -0.1122 -0.4259 0.2498 41102TIP3 H288412 6.618 9.491 2.158 -0.7773 -0.3953 1.1809 41103TIP3 OH288413 10.173 6.584 13.267 0.1632 0.5007 0.1859 41103TIP3 H188414 10.128 6.576 13.352 -1.0952 2.4470 -0.2306 41103TIP3 H288415 10.110 6.550 13.204 1.1700 -1.1080 0.0134 41104TIP3 OH288416 11.724 1.630 13.417 -0.3713 -0.2739 -0.1910 41104TIP3 H188417 11.645 1.591 13.454 0.6129 -0.7646 1.5332 41104TIP3 H288418 11.795 1.594 13.470 0.9929 0.3750 -1.4967 41105TIP3 OH288419 10.133 10.159 10.012 -0.1898 0.3784 0.0101 41105TIP3 H188420 10.164 10.077 9.973 2.1511 0.6645 1.0875 41105TIP3 H288421 10.096 10.207 9.939 -2.6294 -1.9903 -0.4860 41106TIP3 OH288422 11.659 10.761 3.234 -0.1090 -0.2530 -0.0004 41106TIP3 H188423 11.753 10.777 3.230 0.0233 -0.8129 0.7089 41106TIP3 H288424 11.643 10.696 3.165 0.2917 -1.3246 0.8874 41107TIP3 OH288425 7.353 0.318 1.139 -0.2451 0.5881 0.2359 41107TIP3 H188426 7.383 0.245 1.193 2.1662 0.3804 -1.2244 41107TIP3 H288427 7.311 0.277 1.063 1.8349 0.5976 -0.9900 41108TIP3 OH288428 2.278 7.133 11.162 -0.1364 0.3596 -0.0928 41108TIP3 H188429 2.333 7.182 11.101 1.5209 -1.3558 -0.0724 41108TIP3 H288430 2.335 7.116 11.237 -0.1206 -2.7098 -0.6534 41109TIP3 OH288431 11.059 7.426 0.955 -0.2088 0.1273 0.0164 41109TIP3 H188432 11.075 7.333 0.968 -1.5178 -0.1719 -0.3738 41109TIP3 H288433 11.103 7.469 1.028 0.2556 -0.8148 0.2935 41110TIP3 OH288434 1.685 0.735 4.418 -0.3408 0.6205 -0.1177 41110TIP3 H188435 1.608 0.689 4.451 0.3669 -1.2304 -0.9665 41110TIP3 H288436 1.681 0.724 4.323 0.5354 1.2386 -0.2425 41111TIP3 OH288437 3.052 10.249 4.113 0.0031 0.1425 0.0951 41111TIP3 H188438 2.965 10.289 4.119 0.5137 1.3408 -0.3644 41111TIP3 H288439 3.113 10.321 4.122 0.9406 -0.4641 -1.1419 41112TIP3 OH288440 4.262 0.437 11.311 -0.3523 0.2245 -0.3293 41112TIP3 H188441 4.234 0.521 11.348 -0.5884 0.5893 -1.2974 41112TIP3 H288442 4.211 0.428 11.230 1.1535 0.1548 -1.3172 41113TIP3 OH288443 7.457 9.991 0.025 -0.5211 0.1789 -0.0064 41113TIP3 H188444 7.529 9.966 14.201 0.4465 0.5757 1.0054 41113TIP3 H288445 7.378 9.975 14.206 0.2739 -0.5495 -1.0197 41114TIP3 OH288446 8.196 5.463 0.189 0.1383 0.5230 -0.2035 41114TIP3 H188447 8.145 5.535 0.227 0.8075 0.1153 1.5347 41114TIP3 H288448 8.235 5.501 0.110 0.2968 2.0052 0.5456 41115TIP3 OH288449 3.007 10.673 2.591 0.1388 -0.0545 -0.2635 41115TIP3 H188450 3.063 10.749 2.577 2.7488 -2.0022 -1.2613 41115TIP3 H288451 2.964 10.659 2.507 -0.0691 0.1055 -0.1845 41116TIP3 OH288452 9.391 2.730 2.338 0.0325 -0.0215 0.1170 41116TIP3 H188453 9.460 2.783 2.376 -0.3238 0.6083 -0.1022 41116TIP3 H288454 9.425 2.640 2.341 -0.4203 -0.1678 2.8911 41117TIP3 OH288455 11.429 6.167 13.397 0.3202 -0.6123 -0.8666 41117TIP3 H188456 11.413 6.239 13.459 2.2319 -1.0438 0.1840 41117TIP3 H288457 11.361 6.179 13.330 -0.1881 1.4314 -0.0809 41118TIP3 OH288458 6.426 9.258 3.789 0.3391 -0.2554 0.1940 41118TIP3 H188459 6.371 9.317 3.737 -1.0585 -0.4330 1.4231 41118TIP3 H288460 6.431 9.178 3.737 0.0856 0.0352 -0.2843 41119TIP3 OH288461 0.932 7.255 2.941 0.4903 0.2434 0.3863 41119TIP3 H188462 0.989 7.184 2.913 1.0191 0.3910 1.0646 41119TIP3 H288463 0.951 7.327 2.880 1.7728 0.6292 1.2229 41120TIP3 OH288464 7.412 6.642 5.719 0.2063 -0.6578 0.2647 41120TIP3 H188465 7.483 6.578 5.731 -0.5880 -1.5332 0.4235 41120TIP3 H288466 7.457 6.722 5.691 1.3767 -0.8046 1.5836 41121TIP3 OH288467 9.719 9.961 3.774 -0.0589 0.1427 -0.0909 41121TIP3 H188468 9.636 9.993 3.736 0.2395 1.0577 -0.0015 41121TIP3 H288469 9.763 10.040 3.804 -0.0484 -0.5126 1.7169 41122TIP3 OH288470 1.383 5.050 1.160 0.6557 -0.0714 0.4947 41122TIP3 H188471 1.293 5.081 1.172 1.2624 1.1264 2.2172 41122TIP3 H288472 1.377 4.955 1.176 -0.0855 0.2060 2.0715 41123TIP3 OH288473 0.105 5.346 13.736 0.0333 0.3186 0.4191 41123TIP3 H188474 0.159 5.352 13.657 0.4662 -0.3332 0.6582 41123TIP3 H288475 0.125 5.425 13.785 0.5858 0.2041 0.3865 41124TIP3 OH288476 5.755 11.964 2.048 -0.2933 -0.3637 0.4661 41124TIP3 H188477 5.673 12.012 2.032 -0.0456 -0.0234 0.2134 41124TIP3 H288478 5.759 11.956 2.144 -0.2467 0.2798 0.5231 41125TIP3 OH288479 10.965 1.840 2.778 0.1740 0.2559 -0.1676 41125TIP3 H188480 10.931 1.905 2.716 -1.8024 -0.0619 0.5147 41125TIP3 H288481 10.909 1.763 2.765 -0.1025 0.0783 1.7601 41126TIP3 OH288482 1.476 9.844 9.521 0.0189 0.6271 0.0129 41126TIP3 H188483 1.426 9.926 9.533 -0.1748 0.4541 0.4000 41126TIP3 H288484 1.538 9.843 9.594 0.3334 0.6514 -0.2525 41127TIP3 OH288485 3.032 4.179 3.089 -0.6104 -0.2293 0.3772 41127TIP3 H188486 2.999 4.247 3.030 3.6433 2.2818 0.5016 41127TIP3 H288487 3.049 4.225 3.171 1.1461 -1.7464 0.9199 41128TIP3 OH288488 4.994 10.512 12.821 -0.3280 -0.7836 -0.0702 41128TIP3 H188489 5.016 10.537 12.731 1.4605 -1.1934 0.2306 41128TIP3 H288490 4.924 10.448 12.811 -1.2325 0.3089 -1.0901 41129TIP3 OH288491 5.478 9.446 2.571 -0.8169 0.2024 0.0165 41129TIP3 H188492 5.557 9.392 2.576 -1.4340 -0.8426 -1.1406 41129TIP3 H288493 5.445 9.448 2.661 0.6712 0.9432 0.5951 41130TIP3 OH288494 6.527 11.467 1.631 -0.1514 -0.1935 -0.3892 41130TIP3 H188495 6.555 11.558 1.628 2.1439 -0.7477 1.2492 41130TIP3 H288496 6.595 11.420 1.582 -0.1728 -1.2182 0.5331 41131TIP3 OH288497 8.670 9.390 12.657 -0.7050 -0.1350 0.6441 41131TIP3 H188498 8.677 9.484 12.647 0.0388 -0.1608 0.8817 41131TIP3 H288499 8.595 9.365 12.603 -1.1033 0.6275 0.8354 41132TIP3 OH288500 5.884 2.089 4.188 -0.0387 -0.3997 0.3234 41132TIP3 H188501 5.954 2.142 4.226 1.9399 -0.2303 -3.1386 41132TIP3 H288502 5.806 2.144 4.194 1.0665 1.2274 0.5287 41133TIP3 OH288503 2.619 3.973 14.203 -0.2711 0.2390 -0.2224 41133TIP3 H188504 2.680 4.038 14.171 -0.0500 -0.5689 -1.5063 41133TIP3 H288505 2.538 3.990 14.155 0.1071 -1.0765 -1.4029 41134TIP3 OH288506 7.498 2.310 9.995 -0.0706 0.4119 0.3245 41134TIP3 H188507 7.427 2.256 10.031 0.3140 -0.3989 -0.0889 41134TIP3 H288508 7.478 2.318 9.902 0.8004 -0.5647 0.0234 41135TIP3 OH288509 4.484 5.618 9.375 -0.3872 0.3727 -0.3669 41135TIP3 H188510 4.389 5.619 9.382 -0.4367 1.2761 -1.0222 41135TIP3 H288511 4.515 5.644 9.461 -0.8006 2.3659 -0.7662 41136TIP3 OH288512 2.944 6.181 13.209 0.9789 -0.0819 -0.2067 41136TIP3 H188513 2.856 6.145 13.197 0.3376 0.5745 1.9780 41136TIP3 H288514 3.000 6.104 13.222 0.3586 -0.4586 0.3276 41137TIP3 OH288515 9.353 8.390 13.821 0.0189 -0.1937 -0.4867 41137TIP3 H188516 9.433 8.376 13.871 -0.8142 0.4391 1.0755 41137TIP3 H288517 9.376 8.363 13.732 1.7316 -0.7427 0.0795 41138TIP3 OH288518 8.024 0.140 4.488 -0.3221 -0.0816 0.4461 41138TIP3 H188519 8.049 0.101 4.571 -1.3250 -1.4173 0.1459 41138TIP3 H288520 8.073 0.092 4.422 1.4073 1.7613 0.2756 41139TIP3 OH288521 6.216 2.294 4.190 0.0782 0.7378 -0.2483 41139TIP3 H188522 6.128 2.307 4.226 1.0320 1.0311 2.0789 41139TIP3 H288523 6.254 2.225 4.244 0.6433 -0.8599 -2.5077 41140TIP3 OH288524 0.436 5.501 10.577 -0.0138 0.4631 -0.2807 41140TIP3 H188525 0.378 5.470 10.647 1.6425 0.0782 0.9799 41140TIP3 H288526 0.379 5.506 10.500 -1.1803 -2.3436 0.2674 41141TIP3 OH288527 10.620 12.200 12.509 -0.6432 -0.8481 0.1635 41141TIP3 H188528 10.704 12.230 12.475 -1.5725 2.1144 0.2556 41141TIP3 H288529 10.564 12.191 12.431 -0.8698 -0.6691 0.3044 41142TIP3 OH288530 7.544 3.466 1.275 0.0411 -0.1648 0.1053 41142TIP3 H188531 7.627 3.455 1.228 -0.6190 -0.1055 -1.1167 41142TIP3 H288532 7.562 3.535 1.339 0.6366 0.6582 -0.9093 41143TIP3 OH288533 5.141 2.756 1.253 -0.0316 -0.6678 -0.3520 41143TIP3 H188534 5.130 2.848 1.229 -0.7871 -0.2839 1.3141 41143TIP3 H288535 5.068 2.711 1.211 -1.8614 0.1279 1.7626 41144TIP3 OH288536 1.204 4.973 2.731 0.2770 0.0003 0.0570 41144TIP3 H188537 1.246 5.050 2.770 0.8012 0.7637 -1.8807 41144TIP3 H288538 1.182 5.001 2.642 -1.7599 -1.3284 0.0905 41145TIP3 OH288539 10.042 5.592 0.618 0.0099 0.3034 0.1177 41145TIP3 H188540 10.045 5.547 0.533 -0.3982 -0.3300 0.4326 41145TIP3 H288541 9.991 5.534 0.674 -0.0876 0.9233 0.6815 41146TIP3 OH288542 6.317 6.977 10.374 -0.3493 -0.2974 0.0023 41146TIP3 H188543 6.403 6.942 10.350 1.0308 1.0274 2.6120 41146TIP3 H288544 6.287 6.920 10.445 -0.5437 0.5851 0.6440 41147TIP3 OH288545 4.618 4.378 13.164 0.0268 -0.4939 -0.0689 41147TIP3 H188546 4.623 4.399 13.257 -1.9970 -1.6369 0.3689 41147TIP3 H288547 4.640 4.460 13.119 -0.1314 0.4025 1.4310 41148TIP3 OH288548 11.886 10.004 0.371 -0.0262 -0.5204 -0.3252 41148TIP3 H188549 11.822 9.935 0.391 0.9996 -1.1365 1.0389 41148TIP3 H288550 11.890 10.056 0.451 2.7324 -1.8111 0.5051 41149TIP3 OH288551 10.260 9.904 3.387 -0.9628 -0.4719 -0.5875 41149TIP3 H188552 10.283 9.941 3.302 -0.9987 -0.5157 -0.6168 41149TIP3 H288553 10.164 9.898 3.385 -0.9103 -1.4552 -0.9635 41150TIP3 OH288554 0.027 8.944 13.170 0.1616 -0.9235 -0.4441 41150TIP3 H188555 0.081 9.012 13.210 -0.5291 -0.2648 -0.6200 41150TIP3 H288556 0.068 8.927 13.085 -0.4787 0.3167 -1.0285 41151TIP3 OH288557 10.007 11.245 4.549 0.2702 0.1525 0.4039 41151TIP3 H188558 10.052 11.251 4.633 0.2768 1.2378 0.3393 41151TIP3 H288559 10.077 11.229 4.486 0.4811 0.9708 0.4125 41152TIP3 OH288560 8.020 10.868 2.342 -0.7016 -0.3290 -0.2113 41152TIP3 H188561 8.081 10.848 2.412 -1.2169 -0.7993 0.1176 41152TIP3 H288562 7.974 10.947 2.372 0.2085 0.4433 -0.7760 41153TIP3 OH288563 7.574 1.465 2.730 -0.2907 0.0931 0.2202 41153TIP3 H188564 7.505 1.402 2.748 -2.4837 1.9049 -1.2443 41153TIP3 H288565 7.655 1.413 2.730 -1.8357 -2.4867 0.0970 41154TIP3 OH288566 1.916 8.101 14.214 -0.5558 -0.2841 -0.0975 41154TIP3 H188567 1.860 8.117 0.057 -0.5723 1.0840 -0.3840 41154TIP3 H288568 1.921 8.005 14.208 -0.2530 -0.4257 1.8355 41155TIP3 OH288569 11.397 12.167 0.748 0.3843 0.3937 -0.7762 41155TIP3 H188570 11.342 12.101 0.705 2.1048 -1.2818 -0.5011 41155TIP3 H288571 11.412 12.233 0.680 -0.0541 -0.2950 -1.5619 41156TIP3 OH288572 11.277 5.546 11.536 -0.0947 -0.1767 -0.1458 41156TIP3 H188573 11.195 5.543 11.488 0.3091 -0.4511 -0.8333 41156TIP3 H288574 11.308 5.637 11.526 -0.0394 -0.2187 -0.3541 41157TIP3 OH288575 1.260 5.712 2.758 0.1104 0.2507 0.5336 41157TIP3 H188576 1.284 5.643 2.697 1.1399 0.7857 0.3082 41157TIP3 H288577 1.247 5.666 2.842 -0.0821 -0.3203 0.1960 41158TIP3 OH288578 4.271 9.199 12.674 -0.0356 0.9714 -0.0893 41158TIP3 H188579 4.217 9.130 12.714 -3.0355 2.4730 -1.2630 41158TIP3 H288580 4.305 9.159 12.594 0.4784 0.0633 0.5603 41159TIP3 OH288581 12.219 11.105 4.419 0.2174 -0.0580 -0.3510 41159TIP3 H188582 12.134 11.065 4.435 0.9318 -1.3469 0.3483 41159TIP3 H288583 12.226 11.175 4.484 -0.5854 0.5443 -0.8861 41160TIP3 OH288584 11.850 0.704 1.152 -0.3718 -0.6569 -0.0102 41160TIP3 H188585 11.909 0.629 1.145 -0.1194 -0.4750 0.1148 41160TIP3 H288586 11.857 0.730 1.244 1.8923 1.3831 -0.6495 41161TIP3 OH288587 8.571 12.185 13.320 -0.3324 -0.0539 -0.1905 41161TIP3 H188588 8.633 12.232 13.265 0.0470 -0.0846 0.2018 41161TIP3 H288589 8.501 12.158 13.261 0.2894 -0.4814 -0.7466 41162TIP3 OH288590 11.056 10.381 10.171 0.3779 0.8344 0.7903 41162TIP3 H188591 11.013 10.437 10.236 0.6350 1.6865 0.2391 41162TIP3 H288592 10.986 10.326 10.137 0.4645 -0.6108 2.7387 41163TIP3 OH288593 1.603 6.748 1.774 0.9375 0.0821 -0.6751 41163TIP3 H188594 1.646 6.745 1.689 1.3830 1.2015 -0.5053 41163TIP3 H288595 1.674 6.765 1.836 0.5895 -0.5490 -0.0911 41164TIP3 OH288596 3.686 1.151 10.040 0.2522 0.0819 -0.4000 41164TIP3 H188597 3.692 1.206 10.119 -2.1325 -1.8450 1.2919 41164TIP3 H288598 3.754 1.085 10.050 -0.4496 -0.5399 0.4421 41165TIP3 OH288599 0.101 3.829 10.987 0.4652 0.1309 -0.1681 41165TIP3 H188600 0.122 3.770 10.915 -0.6554 0.2162 -0.5949 41165TIP3 H288601 0.174 3.890 10.991 1.2701 -0.8099 -0.2256 41166TIP3 OH288602 6.438 3.636 12.991 -0.2113 0.2161 -0.2886 41166TIP3 H188603 6.393 3.555 12.968 -0.7413 0.2220 0.6562 41166TIP3 H288604 6.486 3.615 13.071 0.3765 0.5862 -0.5404 41167TIP3 OH288605 1.716 12.001 12.018 0.1668 0.4069 0.2164 41167TIP3 H188606 1.710 11.929 11.955 0.3504 0.7449 -0.1945 41167TIP3 H288607 1.777 11.970 12.085 0.3976 0.2595 -0.0616 41168TIP3 OH288608 7.144 0.964 5.541 0.1160 0.1291 0.1418 41168TIP3 H188609 7.119 0.910 5.616 -0.4305 0.4923 0.2286 41168TIP3 H288610 7.168 0.900 5.473 0.1232 -0.2111 0.4597 41169TIP3 OH288611 7.362 1.288 11.773 0.5276 0.0933 -1.0818 41169TIP3 H188612 7.322 1.212 11.731 1.8653 -0.8025 -0.7781 41169TIP3 H288613 7.355 1.270 11.867 0.4731 0.5490 -0.9965 41170TIP3 OH288614 5.059 4.952 0.131 -0.6295 -0.2084 -0.0377 41170TIP3 H188615 5.138 4.987 0.171 -0.4480 1.9023 -1.9950 41170TIP3 H288616 5.084 4.866 0.098 0.6314 0.1131 0.0434 41171TIP3 OH288617 0.986 7.587 10.315 -0.7655 0.0306 0.2010 41171TIP3 H188618 1.065 7.635 10.340 0.3537 -0.9719 -1.2364 41171TIP3 H288619 0.914 7.639 10.351 0.5483 0.5180 2.3032 41172TIP3 OH288620 0.708 9.804 13.249 -0.2960 0.7528 -0.0547 41172TIP3 H188621 0.731 9.845 13.332 -0.8098 1.1838 -0.1167 41172TIP3 H288622 0.767 9.844 13.185 0.8026 -0.3189 0.2475 41173TIP3 OH288623 9.484 9.631 1.623 0.5235 0.6194 -0.6464 41173TIP3 H188624 9.554 9.667 1.677 1.3119 -1.7667 0.0469 41173TIP3 H288625 9.503 9.663 1.535 -0.0591 3.5203 0.1900 41174TIP3 OH288626 10.820 1.631 0.515 -0.1943 0.3681 -0.2678 41174TIP3 H188627 10.763 1.680 0.575 -0.0413 0.2539 -0.0275 41174TIP3 H288628 10.907 1.668 0.529 0.3121 -1.2867 1.3863 41175TIP3 OH288629 10.546 2.823 11.458 -0.2397 0.2352 0.1843 41175TIP3 H188630 10.501 2.881 11.520 -1.1787 -0.1758 -0.1022 41175TIP3 H288631 10.580 2.752 11.513 -1.7305 -0.5331 0.1617 41176TIP3 OH288632 7.852 1.795 2.027 -0.5498 0.6261 0.2084 41176TIP3 H188633 7.838 1.702 2.012 0.7153 0.4680 -0.1213 41176TIP3 H288634 7.843 1.836 1.940 0.2073 0.6132 0.1126 41177TIP3 OH288635 1.062 0.949 12.076 -0.1483 0.2607 0.5628 41177TIP3 H188636 1.094 0.885 12.140 -0.8284 0.5844 1.2326 41177TIP3 H288637 1.122 1.023 12.085 0.7142 -0.3085 -0.2974 41178TIP3 OH288638 9.547 3.197 10.463 0.4262 0.2307 -0.2202 41178TIP3 H188639 9.520 3.105 10.463 0.7124 0.1068 -2.0474 41178TIP3 H288640 9.601 3.206 10.385 -1.8680 2.6069 -1.7023 41179TIP3 OH288641 0.259 11.905 11.811 0.1319 -0.3722 -0.0170 41179TIP3 H188642 0.227 11.963 11.742 0.4052 -1.2812 -0.9301 41179TIP3 H288643 0.201 11.922 11.885 0.1409 0.9790 -0.2867 41180TIP3 OH288644 6.841 12.184 9.956 0.1056 0.4758 -0.5686 41180TIP3 H188645 6.915 12.159 10.011 -1.9365 0.5637 2.4109 41180TIP3 H288646 6.825 0.014 9.978 -0.3918 0.7212 -1.8523 41181TIP3 OH288647 5.990 6.662 11.609 -0.7817 0.2455 0.2234 41181TIP3 H188648 6.040 6.608 11.547 -0.5171 0.7773 -0.0356 41181TIP3 H288649 5.916 6.606 11.635 -1.0544 0.1048 -0.7893 41182TIP3 OH288650 0.680 3.213 8.870 -0.6433 0.0840 0.4578 41182TIP3 H188651 0.723 3.297 8.886 -1.1529 0.3540 0.4511 41182TIP3 H288652 0.637 3.225 8.785 0.0340 -0.5002 0.0225 41183TIP3 OH288653 7.269 3.012 13.805 -0.2152 -0.1492 -0.1549 41183TIP3 H188654 7.265 2.996 13.899 0.7203 -2.1377 -0.3998 41183TIP3 H288655 7.181 3.039 13.781 -0.3611 0.8213 1.3309 41184TIP3 OH288656 5.996 12.132 11.354 0.6950 0.2556 -0.1249 41184TIP3 H188657 5.929 12.199 11.361 -0.5232 -1.0478 1.6134 41184TIP3 H288658 5.982 12.092 11.268 0.8610 1.5713 -0.7920 41185TIP3 OH288659 8.326 8.478 12.473 -0.3552 -0.0263 0.7798 41185TIP3 H188660 8.369 8.473 12.388 1.3783 3.7998 1.2412 41185TIP3 H288661 8.357 8.402 12.521 -1.1598 -2.1344 -1.8000 41186TIP3 OH288662 5.307 3.297 10.921 0.2117 0.2369 0.3580 41186TIP3 H188663 5.284 3.334 10.836 -0.6616 1.9790 1.2747 41186TIP3 H288664 5.336 3.208 10.902 -3.4179 -0.7762 -1.4141 41187TIP3 OH288665 7.088 0.185 12.675 -0.3089 1.1182 -0.1441 41187TIP3 H188666 7.048 0.257 12.626 -1.3917 1.0499 0.6180 41187TIP3 H288667 7.164 0.160 12.622 -0.8958 1.6780 -1.2925 41188TIP3 OH288668 0.009 10.526 4.080 0.4572 -0.5463 0.0007 41188TIP3 H188669 0.026 10.600 4.022 -1.2539 1.1703 1.5214 41188TIP3 H288670 12.195 10.482 4.040 0.6484 -0.6607 -0.2303 41189TIP3 OH288671 2.618 10.755 12.977 -0.0036 0.0746 -0.2616 41189TIP3 H188672 2.630 10.844 13.008 -0.8528 0.4159 -0.8848 41189TIP3 H288673 2.526 10.750 12.952 0.0794 -0.9170 -0.4222 41190TIP3 OH288674 2.006 9.475 10.459 0.3137 0.0822 0.0846 41190TIP3 H188675 1.943 9.520 10.516 0.6854 1.4672 -0.5549 41190TIP3 H288676 2.087 9.473 10.511 -0.0612 -1.1127 0.6510 41191TIP3 OH288677 8.673 0.790 12.389 -0.0435 -0.2208 -0.2257 41191TIP3 H188678 8.753 0.744 12.364 1.8462 1.6275 1.8931 41191TIP3 H288679 8.612 0.722 12.414 1.8185 -1.6807 0.5881 41192TIP3 OH288680 9.970 8.919 3.214 0.1185 -0.0884 -0.3142 41192TIP3 H188681 9.994 8.903 3.305 -0.4295 0.6797 -0.0270 41192TIP3 H288682 9.956 9.014 3.209 -1.8513 -0.3626 -0.6958 41193TIP3 OH288683 11.489 12.155 3.352 0.3561 0.1386 -0.0188 41193TIP3 H188684 11.547 12.112 3.289 -0.9769 0.0318 -1.2122 41193TIP3 H288685 11.530 12.240 3.369 0.8245 0.0958 -0.8874 41194TIP3 OH288686 2.066 7.572 4.471 -0.1608 -1.1321 0.0566 41194TIP3 H188687 2.039 7.595 4.382 -1.0173 -0.3204 0.5102 41194TIP3 H288688 1.991 7.524 4.506 -0.4363 -0.1562 0.8320 41195TIP3 OH288689 5.628 7.060 9.503 0.3606 -0.0149 0.1548 41195TIP3 H188690 5.573 7.097 9.572 0.8092 0.4729 0.2555 41195TIP3 H288691 5.718 7.077 9.532 0.6210 3.1237 -2.0130 41196TIP3 OH288692 4.510 9.161 0.693 0.0012 -0.3283 -0.0203 41196TIP3 H188693 4.415 9.154 0.683 0.0548 0.6571 -1.5473 41196TIP3 H288694 4.544 9.154 0.603 1.2913 0.4179 0.3879 41197TIP3 OH288695 3.281 9.493 9.567 -0.2043 -0.4012 -0.1421 41197TIP3 H188696 3.294 9.528 9.655 -0.9398 0.1642 -0.2488 41197TIP3 H288697 3.219 9.553 9.525 0.3465 -0.5049 -1.1452 41198TIP3 OH288698 10.110 0.045 4.945 0.1126 -0.8840 -0.3216 41198TIP3 H188699 10.064 0.050 5.029 0.4428 -1.0257 -0.1284 41198TIP3 H288700 10.043 0.063 4.879 0.0413 0.2157 0.0242 41199TIP3 OH288701 0.253 10.921 0.792 -0.2202 -0.0345 -0.2754 41199TIP3 H188702 0.222 10.835 0.764 1.4028 -0.5714 -0.5143 41199TIP3 H288703 0.249 10.975 0.713 -0.0781 -0.2429 -0.4272 41200TIP3 OH288704 8.271 2.872 11.828 0.6551 -0.3547 0.0622 41200TIP3 H188705 8.303 2.797 11.776 0.1240 -0.0316 -0.7570 41200TIP3 H288706 8.298 2.949 11.777 2.5397 0.1202 1.6503 41201TIP3 OH288707 7.899 4.967 13.818 -1.0145 -0.1623 0.4912 41201TIP3 H188708 7.829 4.923 13.771 -0.6750 -0.0120 -0.1628 41201TIP3 H288709 7.905 5.054 13.778 0.2246 -0.5207 -0.1776 41202TIP3 OH288710 11.987 7.632 10.316 -0.0780 -0.0355 0.4994 41202TIP3 H188711 11.993 7.679 10.233 2.0612 0.4312 0.8662 41202TIP3 H288712 12.027 7.547 10.298 2.3184 0.7985 1.4922 41203TIP3 OH288713 1.611 2.975 3.092 -0.3156 0.6880 0.0509 41203TIP3 H188714 1.635 3.067 3.102 0.3782 0.4478 0.6468 41203TIP3 H288715 1.577 2.969 3.003 -0.3270 1.5056 -0.0144 41204TIP3 OH288716 8.234 9.081 4.536 -0.2284 0.1505 0.1630 41204TIP3 H188717 8.286 9.158 4.513 -1.2098 0.6537 -0.4190 41204TIP3 H288718 8.264 9.058 4.624 1.3000 0.1399 -0.3398 41205TIP3 OH288719 7.877 7.253 0.645 0.4355 0.3827 -0.6201 41205TIP3 H188720 7.935 7.201 0.700 -1.5973 -1.5185 -0.1472 41205TIP3 H288721 7.821 7.300 0.707 -0.2370 0.1592 -1.0461 41206TIP3 OH288722 11.378 8.592 2.812 -0.5192 -0.3298 0.1818 41206TIP3 H188723 11.369 8.548 2.897 0.2241 -1.3473 -0.2453 41206TIP3 H288724 11.417 8.526 2.755 -1.2218 0.2671 -1.0250 41207TIP3 OH288725 6.454 8.774 12.580 0.0305 0.5500 0.2150 41207TIP3 H188726 6.377 8.795 12.527 0.4804 1.5649 -0.0450 41207TIP3 H288727 6.528 8.797 12.524 0.5734 -1.5288 -0.0066 41208TIP3 OH288728 12.015 10.741 9.354 -0.2305 0.4882 0.0945 41208TIP3 H188729 11.993 10.661 9.308 -0.8516 1.2663 -1.0003 41208TIP3 H288730 12.097 10.770 9.314 0.2316 0.1707 0.7958 41209TIP3 OH288731 11.891 5.151 0.991 -0.1677 0.6348 -0.0190 41209TIP3 H188732 11.805 5.125 0.957 -0.5244 -1.0392 1.9687 41209TIP3 H288733 11.947 5.075 0.973 -0.2069 -0.0301 2.3664 41210TIP3 OH288734 4.628 3.088 5.472 0.2996 0.5362 -0.2066 41210TIP3 H188735 4.664 3.009 5.513 -0.8708 -0.1318 -0.4422 41210TIP3 H288736 4.544 3.102 5.515 0.2136 1.3082 -0.6021 41211TIP3 OH288737 8.176 1.804 4.652 -0.0251 0.6266 -0.2496 41211TIP3 H188738 8.131 1.856 4.586 0.3453 0.5073 -0.5971 41211TIP3 H288739 8.251 1.766 4.606 -1.4695 -2.0175 -0.6038 41212TIP3 OH288740 9.094 7.828 4.911 -0.3986 0.2103 0.0536 41212TIP3 H188741 9.158 7.878 4.963 0.4479 -0.7218 -0.0504 41212TIP3 H288742 9.147 7.779 4.849 -1.4187 1.6461 -2.0565 41213TIP3 OH288743 0.790 7.187 10.261 0.3668 0.4915 0.1715 41213TIP3 H188744 0.763 7.252 10.325 0.6168 0.3400 0.4299 41213TIP3 H288745 0.734 7.204 10.185 0.8107 1.3603 0.0279 41214TIP3 OH288746 0.316 11.887 4.268 -0.6860 -0.2091 -0.2615 41214TIP3 H188747 0.406 11.896 4.238 -0.4874 -0.8691 0.1062 41214TIP3 H288748 0.321 11.900 4.363 -0.9739 -0.2888 -0.2349 41215TIP3 OH288749 8.658 11.080 11.230 -0.2954 -0.3507 -0.6498 41215TIP3 H188750 8.621 11.114 11.311 0.0482 0.1091 -0.6787 41215TIP3 H288751 8.697 10.996 11.254 0.3056 0.0485 -0.2154 41216TIP3 OH288752 5.207 12.162 10.263 -0.1769 -0.4897 0.1791 41216TIP3 H188753 5.283 12.167 10.321 0.9049 0.1590 -1.2501 41216TIP3 H288754 5.142 12.219 10.304 0.1628 -0.8782 1.2998 41217TIP3 OH288755 8.224 1.160 5.004 0.2247 0.0175 0.3365 41217TIP3 H188756 8.196 1.073 5.033 -0.7440 0.4746 0.7932 41217TIP3 H288757 8.261 1.200 5.083 0.9092 -0.0662 0.0647 41218TIP3 OH288758 0.191 7.713 11.369 0.0130 0.0107 -0.4792 41218TIP3 H188759 0.201 7.676 11.281 0.5362 -0.7462 -0.1119 41218TIP3 H288760 0.280 7.737 11.394 -0.3217 1.6239 -0.7395 41219TIP3 OH288761 10.975 5.513 5.165 0.7938 0.1095 -0.0078 41219TIP3 H188762 10.913 5.565 5.215 0.0401 1.9397 -2.6437 41219TIP3 H288763 10.946 5.422 5.177 -1.0151 0.7341 0.6031 41220TIP3 OH288764 11.877 0.152 11.485 -0.0712 0.1373 0.9793 41220TIP3 H188765 11.923 0.141 11.402 -1.0121 -0.8603 0.5516 41220TIP3 H288766 11.794 0.194 11.461 -0.4835 -0.4412 1.3524 41221TIP3 OH288767 6.104 6.629 10.731 0.5399 -0.1300 -0.1247 41221TIP3 H188768 6.167 6.578 10.783 -0.1804 -0.7027 0.1999 41221TIP3 H288769 6.102 6.715 10.775 -0.1253 -0.6336 0.8697 41222TIP3 OH288770 3.517 2.513 9.670 -0.1447 -0.3184 0.2065 41222TIP3 H188771 3.504 2.424 9.637 2.1838 -0.7786 0.3473 41222TIP3 H288772 3.551 2.562 9.595 -0.9142 0.3439 0.2709 41223TIP3 OH288773 8.837 11.916 1.648 -0.0815 0.3028 -0.4241 41223TIP3 H188774 8.776 11.985 1.674 -0.1826 0.4939 -1.1243 41223TIP3 H288775 8.922 11.960 1.642 -0.4108 0.8023 -2.4690 41224TIP3 OH288776 2.492 7.352 12.542 0.2744 -0.3495 1.1292 41224TIP3 H188777 2.550 7.337 12.617 -1.4255 -0.7294 2.4246 41224TIP3 H288778 2.429 7.280 12.546 -0.0712 -0.1695 -0.4877 41225TIP3 OH288779 6.764 4.007 10.522 0.4958 0.0462 -0.1141 41225TIP3 H188780 6.703 4.079 10.510 2.0504 1.6303 0.9332 41225TIP3 H288781 6.754 3.981 10.613 -0.7091 -1.7564 -0.7132 41226TIP3 OH288782 1.455 7.706 4.595 0.3230 0.6596 -0.1513 41226TIP3 H188783 1.508 7.784 4.612 -0.8017 1.0775 1.6119 41226TIP3 H288784 1.504 7.634 4.635 0.9108 0.5655 -0.9954 41227TIP3 OH288785 3.813 1.300 0.624 -0.9296 -0.0360 -0.2244 41227TIP3 H188786 3.869 1.291 0.701 -0.2924 -3.0955 -0.9044 41227TIP3 H288787 3.874 1.296 0.549 -1.8462 -1.4149 -0.9346 41228TIP3 OH288788 5.545 6.580 10.058 0.0305 1.0414 0.1161 41228TIP3 H188789 5.608 6.530 10.109 0.4797 0.7633 -0.7029 41228TIP3 H288790 5.460 6.544 10.082 0.4351 -1.4599 -1.8531 41229TIP3 OH288791 9.920 7.919 13.387 -0.6596 -0.4483 0.7006 41229TIP3 H188792 9.934 7.862 13.312 -0.7163 2.8653 -2.1066 41229TIP3 H288793 9.830 7.950 13.377 -0.0297 1.6155 0.8544 41230TIP3 OH288794 9.235 11.361 3.388 -0.1244 0.0732 -0.6072 41230TIP3 H188795 9.152 11.337 3.348 -0.4913 -0.8134 0.6289 41230TIP3 H288796 9.213 11.383 3.478 1.1462 -1.6842 0.1994 41231TIP3 OH288797 6.885 0.133 12.209 -0.6056 -0.3726 0.2696 41231TIP3 H188798 6.895 0.208 12.150 0.0574 -0.1892 0.6036 41231TIP3 H288799 6.819 0.161 12.273 -3.5015 -1.5765 -1.9343 41232TIP3 OH288800 8.108 2.224 13.055 1.1957 0.2128 0.5461 41232TIP3 H188801 8.143 2.313 13.055 -0.6801 1.0095 0.3407 41232TIP3 H288802 8.022 2.232 13.098 -1.2555 -0.4709 -3.6730 41233TIP3 OH288803 7.912 11.151 13.337 0.6844 0.5779 0.0437 41233TIP3 H188804 7.976 11.222 13.339 0.4163 0.8056 0.6633 41233TIP3 H288805 7.868 11.155 13.422 0.8179 -0.4766 0.1815 41234TIP3 OH288806 2.245 0.677 2.477 -0.4609 0.1157 -0.1584 41234TIP3 H188807 2.206 0.603 2.523 -0.7189 0.8546 0.8360 41234TIP3 H288808 2.193 0.752 2.504 0.3359 0.7964 -0.4816 41235TIP3 OH288809 8.083 3.210 10.859 -0.3164 -0.7848 0.0687 41235TIP3 H188810 8.078 3.116 10.842 1.0492 -1.1811 1.5559 41235TIP3 H288811 8.172 3.223 10.891 -0.5578 0.9892 0.0831 41236TIP3 OH288812 10.308 1.265 10.620 0.1375 -0.0440 0.1628 41236TIP3 H188813 10.375 1.272 10.687 1.3616 -2.4129 -0.6957 41236TIP3 H288814 10.225 1.267 10.668 0.7449 2.3414 1.2912 41237TIP3 OH288815 2.362 7.612 13.068 0.0416 0.1546 0.0178 41237TIP3 H188816 2.358 7.631 13.161 -0.2623 0.3202 -0.0284 41237TIP3 H288817 2.403 7.526 13.063 1.3760 0.7580 0.2293 41238TIP3 OH288818 10.049 8.590 9.886 -0.4492 -0.3783 0.2757 41238TIP3 H188819 10.110 8.639 9.830 -0.6324 1.0313 1.2585 41238TIP3 H288820 10.101 8.519 9.923 0.6584 0.8609 1.1795 41239TIP3 OH288821 11.199 2.640 13.534 -0.1780 -0.2845 -0.7036 41239TIP3 H188822 11.235 2.643 13.446 -0.5818 -1.0066 -0.9052 41239TIP3 H288823 11.145 2.561 13.535 -0.6670 0.0466 -0.0000 41240TIP3 OH288824 4.988 3.989 11.330 0.1221 0.1310 -0.2810 41240TIP3 H188825 4.992 4.069 11.278 1.0918 1.0701 1.1694 41240TIP3 H288826 4.978 3.919 11.265 0.9197 1.2804 -1.7120 41241TIP3 OH288827 6.078 11.357 2.074 -0.2724 0.2156 0.0777 41241TIP3 H188828 6.033 11.298 2.014 -0.6269 -2.1309 2.4652 41241TIP3 H288829 6.171 11.348 2.052 -0.3776 -0.7879 0.0336 41242TIP3 OH288830 1.363 5.015 12.125 -0.0397 -0.0032 -0.0890 41242TIP3 H188831 1.405 5.034 12.208 0.3509 0.6688 -0.4277 41242TIP3 H288832 1.329 5.100 12.095 -0.0692 -0.2134 -0.6671 41243TIP3 OH288833 8.880 6.953 10.508 0.5998 0.3774 -0.3389 41243TIP3 H188834 8.926 6.987 10.431 -0.2412 -0.1183 -1.0822 41243TIP3 H288835 8.856 7.031 10.558 -0.3147 0.8490 -1.4512 41244TIP3 OH288836 1.855 1.530 13.917 -0.0906 -0.1829 0.3200 41244TIP3 H188837 1.838 1.623 13.930 1.9011 0.1670 0.7502 41244TIP3 H288838 1.949 1.524 13.903 -0.0118 -2.2207 1.2664 41245TIP3 OH288839 11.069 11.948 11.795 0.1486 0.3586 -0.0688 41245TIP3 H188840 11.116 12.019 11.752 2.5728 -2.3968 -2.3900 41245TIP3 H288841 11.006 11.917 11.730 0.3227 -0.6575 0.2171 41246TIP3 OH288842 10.357 8.528 5.226 0.1285 0.0697 0.0499 41246TIP3 H188843 10.285 8.485 5.270 -0.7216 0.0554 -1.2882 41246TIP3 H288844 10.322 8.614 5.201 1.3121 0.9701 1.3483 41247TIP3 OH288845 4.687 3.741 3.242 -0.4731 0.3592 0.7981 41247TIP3 H188846 4.660 3.725 3.333 3.2694 0.4606 2.1033 41247TIP3 H288847 4.776 3.706 3.237 -0.7305 -0.1331 -3.0503 41248TIP3 OH288848 5.295 5.970 13.366 0.4186 -0.2042 0.0647 41248TIP3 H188849 5.326 6.013 13.286 -1.1055 -0.8365 -0.8904 41248TIP3 H288850 5.208 6.005 13.381 1.3072 1.2382 2.4934 41249TIP3 OH288851 8.718 3.857 0.866 -0.3233 -0.3141 0.2100 41249TIP3 H188852 8.656 3.884 0.934 -0.8701 -1.8853 0.3845 41249TIP3 H288853 8.684 3.773 0.835 0.1688 0.1477 -1.7029 41250TIP3 OH288854 9.517 3.724 0.258 -0.3347 -0.2249 -0.1597 41250TIP3 H188855 9.589 3.671 0.293 -0.0987 0.7166 0.8731 41250TIP3 H288856 9.559 3.784 0.197 0.2060 1.7886 2.0188 41251TIP3 OH288857 7.262 3.715 3.981 0.7228 -0.5105 0.2918 41251TIP3 H188858 7.186 3.737 3.928 1.6212 -1.9738 -1.7799 41251TIP3 H288859 7.249 3.623 4.004 2.4624 -1.2514 -1.3765 41252TIP3 OH288860 6.260 7.410 10.351 -0.5918 -0.3818 -0.5135 41252TIP3 H188861 6.349 7.419 10.385 -0.1253 1.0748 -1.9842 41252TIP3 H288862 6.211 7.369 10.422 0.6000 1.3776 1.4406 41253TIP3 OH288863 11.690 5.399 2.310 0.4525 -0.2748 0.2743 41253TIP3 H188864 11.635 5.456 2.365 0.8075 -0.2163 0.5750 41253TIP3 H288865 11.637 5.383 2.232 0.3826 0.5351 0.1498 41254TIP3 OH288866 11.083 1.604 3.335 0.2553 0.2082 -0.9726 41254TIP3 H188867 11.095 1.509 3.325 -2.8025 -0.4593 0.2742 41254TIP3 H288868 11.160 1.633 3.383 -0.6424 -2.5754 2.6043 41255TIP3 OH288869 9.470 7.671 2.711 -0.2984 0.2341 -0.4331 41255TIP3 H188870 9.455 7.758 2.675 -1.6949 0.9057 1.6595 41255TIP3 H288871 9.515 7.624 2.640 0.6434 2.6583 -1.5577 41256TIP3 OH288872 0.833 12.067 11.899 0.3536 0.4770 -0.2289 41256TIP3 H188873 0.743 12.070 11.933 0.0923 -1.3531 -0.6320 41256TIP3 H288874 0.881 12.015 11.963 0.2548 -1.5228 -1.6851 41257TIP3 OH288875 4.686 4.536 1.412 0.1475 0.4525 0.3724 41257TIP3 H188876 4.601 4.559 1.450 -0.7804 0.9262 -1.8341 41257TIP3 H288877 4.708 4.611 1.356 0.3021 -1.0945 -1.7784 41258TIP3 OH288878 5.554 6.006 12.669 0.3206 -0.0663 0.8800 41258TIP3 H188879 5.523 6.040 12.753 -1.8281 1.2672 -0.3642 41258TIP3 H288880 5.609 6.076 12.634 -1.1917 0.6829 -0.0869 41259TIP3 OH288881 10.084 3.609 13.765 0.3465 0.2334 -0.0293 41259TIP3 H188882 10.047 3.661 13.837 -1.9161 -0.2486 -0.7806 41259TIP3 H288883 10.012 3.553 13.736 2.4575 -2.8554 0.2500 41260TIP3 OH288884 9.220 10.525 3.118 0.0507 -0.2437 0.2916 41260TIP3 H188885 9.200 10.492 3.031 -3.5534 0.0024 0.8948 41260TIP3 H288886 9.189 10.458 3.178 2.2071 -0.2777 1.4867 41261TIP3 OH288887 2.252 11.846 0.131 -0.0235 0.1653 -0.4795 41261TIP3 H188888 2.279 11.782 0.065 -0.2265 -0.1134 -0.2951 41261TIP3 H288889 2.237 11.927 0.082 -0.0947 -0.0172 -0.7619 41262TIP3 OH288890 4.178 3.519 13.563 -0.9487 0.6954 -0.1307 41262TIP3 H188891 4.087 3.497 13.582 -0.8632 0.4153 -0.0470 41262TIP3 H288892 4.214 3.441 13.520 -0.2620 0.1214 1.3824 41263TIP3 OH288893 5.971 8.910 3.299 -0.4479 0.2362 -0.1865 41263TIP3 H188894 5.977 8.974 3.228 0.5097 -1.5170 -1.7846 41263TIP3 H288895 5.939 8.830 3.256 -2.2908 -0.2026 1.8610 41264TIP3 OH288896 6.985 0.735 9.813 -0.0221 0.4569 -0.9054 41264TIP3 H188897 7.037 0.702 9.740 -0.7899 1.3375 -1.9017 41264TIP3 H288898 6.894 0.715 9.788 -0.3367 1.2789 -0.4877 41265TIP3 OH288899 10.861 8.641 10.164 -0.0386 0.0229 -0.3422 41265TIP3 H188900 10.908 8.723 10.183 0.3457 0.8381 -4.0625 41265TIP3 H288901 10.929 8.573 10.170 0.3111 0.3869 -0.1211 41266TIP3 OH288902 3.913 1.436 9.041 0.8828 0.0103 0.2692 41266TIP3 H188903 3.992 1.489 9.035 -0.4520 1.9940 -0.6661 41266TIP3 H288904 3.864 1.456 8.961 -1.2442 -0.0103 1.4900 41267TIP3 OH288905 7.366 4.677 2.109 0.6217 -0.1063 -0.3239 41267TIP3 H188906 7.368 4.609 2.041 0.2478 -0.2029 -0.2386 41267TIP3 H288907 7.367 4.629 2.191 -0.9235 -0.0730 -0.2481 41268TIP3 OH288908 1.611 12.128 4.534 -0.1383 -0.2059 0.0733 41268TIP3 H188909 1.627 12.066 4.464 0.2960 -0.1720 0.1397 41268TIP3 H288910 1.693 12.131 4.583 -0.2008 0.3135 0.1518 41269TIP3 OH288911 3.497 7.184 13.590 -0.2823 0.3555 -0.3516 41269TIP3 H188912 3.471 7.179 13.498 -0.8100 2.8395 -0.4123 41269TIP3 H288913 3.417 7.162 13.639 0.2488 -1.9630 -0.4035 41270TIP3 OH288914 4.139 9.257 0.456 -0.1726 0.6047 0.5895 41270TIP3 H188915 4.223 9.287 0.420 -0.2742 0.2831 0.0737 41270TIP3 H288916 4.147 9.161 0.460 -1.1983 0.3906 -1.2693 41271TIP3 OH288917 0.367 11.931 13.353 -0.0809 -0.2204 0.5557 41271TIP3 H188918 0.330 11.857 13.402 -0.4012 0.3905 1.2672 41271TIP3 H288919 0.290 11.982 13.327 0.0733 -0.6508 -0.7990 41272TIP3 OH288920 8.210 8.903 0.141 0.5802 -0.2334 0.1759 41272TIP3 H188921 8.217 8.919 0.235 1.0488 -3.5339 0.8383 41272TIP3 H288922 8.296 8.870 0.116 0.2425 -0.0671 -1.2608 41273TIP3 OH288923 8.456 8.603 11.798 0.2501 -0.0660 -0.3883 41273TIP3 H188924 8.401 8.677 11.770 0.8140 0.7019 0.4847 41273TIP3 H288925 8.545 8.629 11.775 0.6864 0.3895 1.6009 41274TIP3 OH288926 2.521 9.262 2.038 -0.1164 0.0965 -0.6153 41274TIP3 H188927 2.485 9.180 2.074 0.0148 0.2461 -0.1301 41274TIP3 H288928 2.546 9.312 2.116 -1.8531 1.3754 -0.8195 41275TIP3 OH288929 7.910 5.444 9.806 0.4372 0.2133 -0.0925 41275TIP3 H188930 7.835 5.465 9.862 0.5037 2.8059 -0.8544 41275TIP3 H288931 7.977 5.508 9.831 1.5086 -0.4762 -1.1255 41276TIP3 OH288932 10.582 1.076 0.810 0.2976 -0.4874 0.4062 41276TIP3 H188933 10.628 1.138 0.754 -1.8936 -0.4502 -1.4756 41276TIP3 H288934 10.628 0.993 0.796 0.9886 -0.0591 0.1011 41277TIP3 OH288935 11.234 10.982 5.086 -0.3010 -0.4114 -0.1403 41277TIP3 H188936 11.158 10.936 5.123 -0.9117 -0.3721 -1.2896 41277TIP3 H288937 11.208 11.002 4.996 0.7634 0.3486 -0.2973 41278TIP3 OH288938 7.255 9.094 2.858 0.6547 0.6238 -0.2374 41278TIP3 H188939 7.216 9.071 2.942 1.3524 -1.0147 -0.3410 41278TIP3 H288940 7.339 9.049 2.856 0.1988 -0.2538 -2.2315 41279TIP3 OH288941 12.029 0.319 3.791 0.6615 0.0202 -0.3460 41279TIP3 H188942 12.007 0.229 3.812 2.1784 -0.0543 1.0811 41279TIP3 H288943 11.991 0.371 3.862 0.2942 0.4533 -0.8513 41280TIP3 OH288944 4.284 4.811 9.635 -0.3805 -0.0347 -0.2058 41280TIP3 H188945 4.255 4.720 9.641 -1.4632 0.3262 0.3576 41280TIP3 H288946 4.368 4.813 9.681 0.6906 -1.1402 -1.9882 41281TIP3 OH288947 8.348 0.224 3.631 1.1503 -0.0375 -0.3765 41281TIP3 H188948 8.292 0.301 3.632 -0.5152 -1.0877 -2.5927 41281TIP3 H288949 8.376 0.216 3.540 0.4577 -2.5582 -0.4381 41282TIP3 OH288950 8.697 5.527 0.203 0.7003 -0.4964 -0.6314 41282TIP3 H188951 8.710 5.458 0.137 0.9014 1.6702 -3.0418 41282TIP3 H288952 8.618 5.499 0.250 -0.9283 -1.1092 -3.4188 41283TIP3 OH288953 8.646 7.496 4.740 0.1186 -0.5483 -0.1223 41283TIP3 H188954 8.619 7.586 4.724 1.3760 -0.2009 -0.3800 41283TIP3 H288955 8.698 7.500 4.820 0.9669 -0.8764 -0.6441 41284TIP3 OH288956 0.561 7.319 11.083 -0.0990 -0.2857 -0.1848 41284TIP3 H188957 0.507 7.381 11.034 1.0275 0.2400 -0.7878 41284TIP3 H288958 0.633 7.372 11.117 -0.7233 -0.6736 1.8901 41285TIP3 OH288959 11.478 10.531 12.608 0.4468 0.5059 1.2528 41285TIP3 H188960 11.537 10.494 12.542 1.0572 1.4309 1.2553 41285TIP3 H288961 11.425 10.594 12.560 -1.2481 -0.9805 1.0555 41286TIP3 OH288962 7.335 0.670 4.535 -0.2355 0.1879 -0.0857 41286TIP3 H188963 7.341 0.669 4.440 -0.0207 3.4328 -0.2202 41286TIP3 H288964 7.355 0.761 4.560 -0.0974 -0.5739 3.0733 41287TIP3 OH288965 7.843 4.046 10.545 0.1281 0.3656 -0.2972 41287TIP3 H188966 7.748 4.043 10.544 0.1436 -0.7145 0.1468 41287TIP3 H288967 7.867 4.025 10.636 0.8121 -1.1868 -0.7990 41288TIP3 OH288968 4.536 9.288 13.085 -0.3091 0.4016 0.2140 41288TIP3 H188969 4.479 9.363 13.066 1.0244 1.1382 -1.1236 41288TIP3 H288970 4.545 9.243 13.002 1.3387 0.5353 0.2750 41289TIP3 OH288971 10.758 6.786 1.498 -0.1632 -0.5254 0.4767 41289TIP3 H188972 10.763 6.827 1.584 1.2766 -1.4713 0.8716 41289TIP3 H288973 10.831 6.824 1.449 -1.3652 0.5256 -0.6134 41290TIP3 OH288974 9.978 9.199 12.848 0.0847 1.0442 0.3599 41290TIP3 H188975 9.888 9.188 12.878 -0.3543 -2.0690 -1.5799 41290TIP3 H288976 9.971 9.200 12.752 1.8924 4.4415 0.0986 41291TIP3 OH288977 1.314 2.321 1.076 0.0245 0.5443 0.1301 41291TIP3 H188978 1.317 2.362 1.162 4.4691 -1.2416 1.1165 41291TIP3 H288979 1.394 2.351 1.032 0.0720 -1.8505 -1.6427 41292TIP3 OH288980 2.108 4.042 1.694 0.1321 -0.3023 0.0304 41292TIP3 H188981 2.097 3.948 1.706 0.9144 -0.1380 2.4617 41292TIP3 H288982 2.177 4.067 1.755 -0.9916 2.0709 0.4630 41293TIP3 OH288983 11.226 7.157 9.046 -0.5203 0.3440 0.4012 41293TIP3 H188984 11.308 7.206 9.045 0.1099 -0.6553 1.5942 41293TIP3 H288985 11.228 7.105 8.965 1.0991 -1.3480 1.4536 41294TIP3 OH288986 7.380 3.276 5.251 -0.6625 -0.1846 -0.2279 41294TIP3 H188987 7.287 3.296 5.265 -0.4734 -0.0711 0.9483 41294TIP3 H288988 7.410 3.345 5.192 -1.3223 -0.2223 -0.6227 41295TIP3 OH288989 8.100 0.644 4.126 0.3320 -0.0700 0.0117 41295TIP3 H188990 8.073 0.582 4.057 -0.1318 0.1749 -0.0326 41295TIP3 H288991 8.025 0.703 4.136 0.3562 -0.1618 0.7981 41296TIP3 OH288992 7.889 1.328 9.940 -0.2094 0.0028 0.0778 41296TIP3 H188993 7.819 1.336 9.875 -1.1976 -1.5898 0.8798 41296TIP3 H288994 7.959 1.281 9.895 -0.5462 -0.3486 -0.0773 41297TIP3 OH288995 5.550 2.008 0.000 -0.4171 0.3274 0.3034 41297TIP3 H188996 5.483 1.971 0.058 0.3518 -0.7134 0.5608 41297TIP3 H288997 5.505 2.022 14.150 -0.7736 -1.0638 0.2454 41298TIP3 OH288998 5.522 3.274 1.525 -0.0910 0.1155 -0.8066 41298TIP3 H188999 5.521 3.224 1.444 -0.3162 0.0233 -0.7480 41298TIP3 H289000 5.574 3.220 1.585 -2.7542 -1.5435 0.1819 41299TIP3 OH289001 4.593 1.787 9.412 -0.2959 0.7852 -0.0667 41299TIP3 H189002 4.672 1.766 9.462 -0.6915 -0.1037 0.2070 41299TIP3 H289003 4.602 1.880 9.391 0.7195 0.7455 0.1416 41300TIP3 OH289004 3.832 11.230 12.187 0.2702 0.0111 0.1347 41300TIP3 H189005 3.801 11.201 12.102 2.3420 -3.2410 0.3382 41300TIP3 H289006 3.916 11.273 12.169 -1.1640 3.1570 0.2360 41301TIP3 OH289007 2.510 8.227 2.837 -0.1086 0.4407 -0.3577 41301TIP3 H189008 2.482 8.274 2.916 0.1753 0.2303 -0.1273 41301TIP3 H289009 2.542 8.143 2.870 0.9486 0.7397 -0.5912 41302TIP3 OH289010 3.194 9.349 13.444 0.3857 -0.2930 -0.4325 41302TIP3 H189011 3.258 9.330 13.375 -0.6808 -0.4213 -1.4214 41302TIP3 H289012 3.133 9.276 13.442 0.8063 -0.7257 1.2584 41303TIP3 OH289013 2.828 0.417 0.888 -0.2694 0.6407 -0.0484 41303TIP3 H189014 2.812 0.431 0.795 -0.1739 1.1503 0.0051 41303TIP3 H289015 2.868 0.499 0.918 2.8445 -0.6415 -0.2614 41304TIP3 OH289016 9.353 4.791 3.422 -0.7220 -0.2804 -0.1012 41304TIP3 H189017 9.354 4.876 3.376 -1.2015 -0.6762 -0.8644 41304TIP3 H289018 9.297 4.735 3.368 0.3090 -1.3581 -0.1121 41305TIP3 OH289019 2.182 1.754 3.257 0.2238 0.0874 0.3368 41305TIP3 H189020 2.103 1.726 3.211 -0.2558 -0.7966 1.6499 41305TIP3 H289021 2.197 1.844 3.226 -1.7045 0.5316 0.6082 41306TIP3 OH289022 11.404 4.879 1.086 -0.4573 -0.2606 -0.4606 41306TIP3 H189023 11.360 4.807 1.040 -0.5132 0.1175 -0.9989 41306TIP3 H289024 11.486 4.891 1.039 0.7601 -1.6688 1.1724 41307TIP3 OH289025 11.155 2.391 9.589 0.2295 0.1178 0.1298 41307TIP3 H189026 11.065 2.395 9.556 0.5433 -1.3822 -1.0277 41307TIP3 H289027 11.146 2.368 9.681 -0.5792 0.9586 0.2776 41308TIP3 OH289028 8.730 2.900 3.748 -0.6438 -0.0481 0.1674 41308TIP3 H189029 8.751 2.979 3.796 0.7090 -0.5824 0.4878 41308TIP3 H289030 8.804 2.841 3.764 -0.9558 -0.8572 -1.1952 41309TIP3 OH289031 6.246 6.723 12.367 -0.6275 0.0416 -0.8087 41309TIP3 H189032 6.194 6.726 12.286 1.1851 0.1588 -2.0318 41309TIP3 H289033 6.337 6.727 12.337 0.1026 0.0780 1.2593 41310TIP3 OH289034 8.427 6.887 12.222 -0.4893 -0.4979 -0.2042 41310TIP3 H189035 8.499 6.864 12.163 0.4611 1.1242 0.2634 41310TIP3 H289036 8.377 6.806 12.232 1.5281 -1.7877 -0.1688 41311TIP3 OH289037 10.398 2.002 3.063 -0.0312 -0.5705 0.1207 41311TIP3 H189038 10.366 1.932 3.006 -0.9440 -1.6609 1.8456 41311TIP3 H289039 10.441 1.955 3.135 0.3823 0.7043 0.7282 41312TIP3 OH289040 8.698 0.508 3.680 0.0694 -0.1054 -0.2164 41312TIP3 H189041 8.621 0.565 3.683 -0.0757 -0.2891 -0.4291 41312TIP3 H289042 8.772 0.567 3.687 -0.0775 0.1234 -0.5692 41313TIP3 OH289043 2.860 0.755 3.137 -0.7817 -0.5114 0.3705 41313TIP3 H189044 2.859 0.679 3.078 1.4033 -0.2696 -0.0794 41313TIP3 H289045 2.900 0.723 3.217 0.7152 0.2477 -0.0301 41314TIP3 OH289046 6.321 5.745 1.200 0.7457 0.2615 -0.7022 41314TIP3 H189047 6.404 5.755 1.154 0.6994 -0.2004 -0.8851 41314TIP3 H289048 6.257 5.730 1.130 1.0590 -3.2348 -0.4021 41315TIP3 OH289049 11.518 2.488 14.079 -0.1054 -0.1078 0.3431 41315TIP3 H189050 11.494 2.580 14.091 0.4237 0.1063 -0.1559 41315TIP3 H289051 11.534 2.480 13.984 -0.1145 -0.7031 0.3869 41316TIP3 OH289052 7.299 5.301 11.762 -0.5209 0.2061 -0.4611 41316TIP3 H189053 7.390 5.276 11.782 -0.0327 1.4667 -1.0019 41316TIP3 H289054 7.251 5.284 11.843 -0.0427 -1.5370 -0.5140 41317TIP3 OH289055 5.435 8.535 12.202 0.6454 -0.1213 0.2880 41317TIP3 H189056 5.443 8.463 12.139 -0.1495 -1.0858 1.2373 41317TIP3 H289057 5.356 8.514 12.251 1.3498 0.4848 1.7344 41318TIP3 OH289058 5.390 1.400 0.980 0.0736 0.6890 0.0349 41318TIP3 H189059 5.362 1.444 0.900 0.9163 -0.7366 -1.1135 41318TIP3 H289060 5.426 1.469 1.035 -0.6340 1.7193 -0.7585 41319TIP3 OH289061 3.680 1.628 10.298 -0.9388 0.3725 0.3487 41319TIP3 H189062 3.634 1.636 10.214 0.1569 0.7635 -0.2284 41319TIP3 H289063 3.610 1.618 10.362 -1.7814 -0.4657 -0.6641 41320TIP3 OH289064 2.217 2.607 11.824 -0.4430 0.2993 -0.3055 41320TIP3 H189065 2.284 2.543 11.847 -0.8436 -0.0888 -0.2105 41320TIP3 H289066 2.265 2.690 11.818 0.0027 0.0715 0.0032 41321TIP3 OH289067 1.369 3.759 2.784 0.3673 0.1397 -0.2859 41321TIP3 H189068 1.337 3.798 2.702 -0.3694 -0.4781 -0.2997 41321TIP3 H289069 1.382 3.834 2.842 0.3974 0.5353 -0.7931 41322TIP3 OH289070 8.348 3.460 1.974 1.1391 -0.0106 -0.0296 41322TIP3 H189071 8.422 3.469 1.914 0.6274 2.3682 -0.3871 41322TIP3 H289072 8.366 3.379 2.022 3.4582 0.0064 -0.7676 41323TIP3 OH289073 11.817 6.797 12.406 1.1887 -0.3642 0.0714 41323TIP3 H189074 11.774 6.797 12.491 2.8246 -1.7332 0.9512 41323TIP3 H289075 11.747 6.773 12.344 -0.3392 1.9173 0.7652 41324TIP3 OH289076 10.389 5.023 3.178 0.2412 0.2152 -0.2754 41324TIP3 H189077 10.344 4.944 3.147 -0.3295 0.8920 -1.2360 41324TIP3 H289078 10.473 5.022 3.132 0.4975 -0.1339 0.1830 41325TIP3 OH289079 1.005 11.407 3.951 -0.3336 -0.3270 -0.4884 41325TIP3 H189080 1.007 11.313 3.939 0.9525 -0.2135 -1.3544 41325TIP3 H289081 1.078 11.425 4.010 -0.3151 0.1648 -0.6537 41326TIP3 OH289082 1.725 8.072 11.327 0.1817 -0.1306 0.3251 41326TIP3 H189083 1.753 8.015 11.256 0.4219 -1.2771 1.3162 41326TIP3 H289084 1.755 8.159 11.301 -3.3471 0.3213 -2.9811 41327TIP3 OH289085 4.159 2.465 3.592 0.0044 0.2251 0.6555 41327TIP3 H189086 4.248 2.483 3.622 0.1983 1.7873 -0.6843 41327TIP3 H289087 4.104 2.475 3.670 0.9931 -1.0821 1.5691 41328TIP3 OH289088 11.473 4.217 11.054 -0.5582 0.2940 -0.2541 41328TIP3 H189089 11.414 4.149 11.023 -0.8333 0.0320 0.8049 41328TIP3 H289090 11.416 4.287 11.085 -0.3092 0.3034 0.1970 41329TIP3 OH289091 7.428 11.260 0.609 0.2401 0.5586 -0.2229 41329TIP3 H189092 7.354 11.317 0.629 -1.0662 -1.1704 0.1146 41329TIP3 H289093 7.440 11.208 0.688 1.6146 0.5655 -0.3999 41330TIP3 OH289094 8.748 3.419 0.943 0.1439 -0.0610 -0.4086 41330TIP3 H189095 8.716 3.472 0.870 1.2138 0.5740 -0.4330 41330TIP3 H289096 8.679 3.427 1.009 -0.5434 -0.1344 -1.0979 41331TIP3 OH289097 6.625 11.553 12.494 -0.1831 0.5258 -0.2115 41331TIP3 H189098 6.656 11.503 12.419 1.1686 1.5087 -0.3490 41331TIP3 H289099 6.705 11.589 12.534 -1.0478 2.1925 0.1335 41332TIP3 OH289100 3.194 11.125 1.986 -0.3956 0.1514 -0.2985 41332TIP3 H189101 3.133 11.196 1.966 0.9995 2.0538 1.6844 41332TIP3 H289102 3.252 11.121 1.910 -1.1904 0.3363 -0.9256 41333TIP3 OH289103 10.836 7.882 12.726 0.3941 -0.4593 0.0585 41333TIP3 H189104 10.899 7.897 12.655 0.4418 -0.4685 0.0985 41333TIP3 H289105 10.871 7.806 12.772 0.5478 -0.2478 0.2955 41334TIP3 OH289106 9.899 2.145 2.356 -0.0069 0.7088 0.3625 41334TIP3 H189107 9.840 2.220 2.350 -0.2532 0.5479 0.7629 41334TIP3 H289108 9.904 2.125 2.449 -0.6112 -0.2900 0.2087 41335TIP3 OH289109 5.978 3.871 8.861 -0.1636 -0.0111 0.8161 41335TIP3 H189110 5.934 3.866 8.945 -0.9413 2.4129 0.6298 41335TIP3 H289111 6.071 3.858 8.882 -0.4198 -0.1571 1.9182 41336TIP3 OH289112 8.938 2.915 9.335 -0.2161 0.0594 0.1283 41336TIP3 H189113 8.945 2.957 9.249 -1.1688 0.6118 0.3025 41336TIP3 H289114 9.011 2.853 9.338 -1.1291 -1.1770 -1.7428 41337TIP3 OH289115 1.352 0.880 4.326 0.0128 0.4786 -0.1793 41337TIP3 H189116 1.421 0.917 4.381 -0.5190 1.8229 -0.3767 41337TIP3 H289117 1.276 0.876 4.383 0.5223 -2.3216 0.4724 41338TIP3 OH289118 3.556 8.087 14.120 -0.5906 -0.2680 -0.2401 41338TIP3 H189119 3.566 8.004 14.165 0.3415 1.4018 2.9405 41338TIP3 H289120 3.461 8.097 14.107 -0.7139 -1.7100 -0.5320 41339TIP3 OH289121 7.483 11.800 3.180 0.4688 0.2647 0.0467 41339TIP3 H189122 7.433 11.866 3.227 1.7237 -0.3000 2.3256 41339TIP3 H289123 7.572 11.836 3.176 1.1569 -1.1862 1.2675 41340TIP3 OH289124 9.453 4.087 12.000 0.7930 -0.5687 -0.6812 41340TIP3 H189125 9.479 4.175 11.972 2.1684 -0.3884 1.0738 41340TIP3 H289126 9.532 4.034 11.991 0.2668 -1.3693 -0.6615 41341TIP3 OH289127 2.313 8.542 13.715 -0.7652 0.1698 0.2584 41341TIP3 H189128 2.409 8.542 13.713 -0.6298 -3.1322 -2.3354 41341TIP3 H289129 2.288 8.584 13.633 -1.5986 1.1061 0.9691 41342TIP3 OH289130 3.780 0.011 12.075 0.2347 0.3206 0.1381 41342TIP3 H189131 3.713 0.007 12.007 1.0413 0.6528 -0.6988 41342TIP3 H289132 3.862 12.258 12.029 0.6681 -1.3045 1.3139 41343TIP3 OH289133 9.474 10.617 1.601 -0.5573 0.2129 0.5108 41343TIP3 H189134 9.471 10.550 1.533 -0.4012 0.5804 0.1297 41343TIP3 H289135 9.394 10.605 1.652 0.0962 -1.1110 1.2773 41344TIP3 OH289136 8.896 0.325 14.087 -0.2335 -0.1552 -0.3291 41344TIP3 H189137 8.975 0.271 14.096 0.1468 0.4509 -0.0319 41344TIP3 H289138 8.920 0.394 14.025 -0.6061 -0.0987 -0.4176 41345TIP3 OH289139 9.504 7.590 13.555 -0.4843 0.2108 -0.0063 41345TIP3 H189140 9.592 7.614 13.527 -1.0611 1.7919 -0.5803 41345TIP3 H289141 9.510 7.586 13.651 0.2515 0.0854 -0.0535 41346TIP3 OH289142 1.617 6.308 11.348 -0.0562 -0.5224 -0.6139 41346TIP3 H189143 1.625 6.321 11.254 -0.1200 -1.0185 -0.6953 41346TIP3 H289144 1.703 6.275 11.375 0.2279 0.4161 -0.3508 41347TIP3 OH289145 8.309 8.077 2.838 0.1449 -0.1862 -0.3977 41347TIP3 H189146 8.353 8.042 2.915 -1.6398 -2.6821 -0.3808 41347TIP3 H289147 8.283 8.166 2.863 0.6426 -0.5114 1.4272 41348TIP3 OH289148 12.233 2.496 4.865 0.3419 0.0888 0.8179 41348TIP3 H189149 0.060 2.502 4.902 0.1871 2.8763 0.9559 41348TIP3 H289150 12.247 2.483 4.771 0.8586 -0.4468 0.9629 41349TIP3 OH289151 1.714 3.669 8.461 -0.4280 0.2374 -0.6619 41349TIP3 H189152 1.631 3.631 8.489 -0.3502 -1.0681 -2.0498 41349TIP3 H289153 1.777 3.641 8.528 -0.9295 0.4064 -0.1212 41350TIP3 OH289154 4.588 1.005 0.959 0.1362 0.4717 0.1625 41350TIP3 H189155 4.592 1.083 1.014 -0.9934 0.1718 0.7044 41350TIP3 H289156 4.538 1.032 0.882 -1.2978 0.0036 0.8935 41351TIP3 OH289157 5.122 4.996 12.947 -0.1292 0.3991 -0.7646 41351TIP3 H189158 5.201 4.988 12.893 0.1906 0.6064 -0.3259 41351TIP3 H289159 5.051 5.003 12.883 0.0241 -1.4012 -1.1771 41352TIP3 OH289160 6.746 12.174 2.313 0.4925 -0.1203 -0.2080 41352TIP3 H189161 6.817 12.158 2.376 0.2752 1.8293 0.6003 41352TIP3 H289162 6.679 12.220 2.364 -0.7132 -0.5666 -1.3368 41353TIP3 OH289163 2.603 2.196 12.573 0.4223 -0.0597 0.0553 41353TIP3 H189164 2.544 2.193 12.498 -0.8133 0.2500 0.9807 41353TIP3 H289165 2.673 2.256 12.547 0.6302 -0.8244 -1.2482 41354TIP3 OH289166 4.197 10.194 11.571 -0.3796 -0.1539 0.2516 41354TIP3 H189167 4.184 10.242 11.653 -0.7948 0.3305 -0.0871 41354TIP3 H289168 4.114 10.206 11.524 -1.5120 -3.3141 1.1951 41355TIP3 OH289169 6.905 6.536 13.003 0.0222 -0.1120 -0.4005 41355TIP3 H189170 6.855 6.506 13.079 -1.4881 -1.8674 -1.9769 41355TIP3 H289171 6.954 6.611 13.034 1.2426 -2.0858 2.9334 41356TIP3 OH289172 4.284 0.009 11.304 -0.0991 -0.1151 0.0648 41356TIP3 H189173 4.269 12.231 11.218 0.3763 -1.0502 0.4010 41356TIP3 H289174 4.199 0.047 11.327 -0.1880 0.2830 -0.8793 41357TIP3 OH289175 5.542 7.799 4.493 -0.1605 -0.1290 0.1013 41357TIP3 H189176 5.619 7.763 4.450 0.8940 0.9504 1.0333 41357TIP3 H289177 5.482 7.725 4.500 0.7173 -0.9516 -0.7816 41358TIP3 OH289178 2.044 4.854 10.989 -0.0866 0.2207 -0.4489 41358TIP3 H189179 2.101 4.801 11.045 0.5259 0.3620 -0.9233 41358TIP3 H289180 2.080 4.942 10.994 -0.9816 0.5685 0.1724 41359TIP3 OH289181 1.068 11.569 10.274 0.5590 -0.1770 -0.1680 41359TIP3 H189182 1.099 11.491 10.320 0.4659 0.3883 0.8642 41359TIP3 H289183 1.144 11.628 10.273 0.6346 -0.2698 -0.9619 41360TIP3 OH289184 4.626 4.411 13.678 0.1486 0.0265 0.3623 41360TIP3 H189185 4.642 4.348 13.748 -0.1948 -1.0192 -0.4721 41360TIP3 H289186 4.564 4.474 13.715 -1.5119 -1.5695 0.4462 41361TIP3 OH289187 7.646 6.889 12.333 -0.0238 0.4626 -0.3553 41361TIP3 H189188 7.703 6.812 12.340 -1.4249 -0.6673 -0.7398 41361TIP3 H289189 7.642 6.923 12.422 0.3945 -0.0898 -0.1133 41362TIP3 OH289190 2.769 1.314 11.271 0.2012 -0.1738 0.3219 41362TIP3 H189191 2.751 1.335 11.179 -0.1931 0.2926 0.5062 41362TIP3 H289192 2.787 1.398 11.312 0.6801 -0.4120 0.6108 41363TIP3 OH289193 2.024 7.386 11.718 -0.4935 0.1734 -0.2624 41363TIP3 H189194 1.970 7.410 11.643 1.9441 -0.6880 -2.4702 41363TIP3 H289195 2.008 7.293 11.730 0.6338 -0.1691 -1.1586 41364TIP3 OH289196 7.408 1.154 13.857 0.1454 -0.0714 -0.1626 41364TIP3 H189197 7.383 1.094 13.927 -0.3374 -0.5968 -0.7805 41364TIP3 H289198 7.343 1.224 13.860 -0.0093 -0.2136 -0.2415 41365TIP3 OH289199 1.318 2.698 2.169 -0.1859 0.8385 0.1830 41365TIP3 H189200 1.285 2.755 2.238 -0.2178 -1.6360 2.3507 41365TIP3 H289201 1.263 2.621 2.173 0.8891 -0.0791 -1.5217 41366TIP3 OH289202 1.671 8.721 12.941 -0.0329 -0.5175 0.0931 41366TIP3 H189203 1.585 8.758 12.925 0.2550 -0.0310 -0.3776 41366TIP3 H289204 1.661 8.667 13.019 -0.8702 -0.8365 -0.2320 41367TIP3 OH289205 11.782 2.984 11.496 -0.0516 -0.7499 -0.7974 41367TIP3 H189206 11.849 3.029 11.547 -2.0501 0.2547 1.0962 41367TIP3 H289207 11.742 3.052 11.442 -2.3876 -0.3206 1.3105 41368TIP3 OH289208 3.025 10.937 14.125 -0.1953 -0.5261 0.8866 41368TIP3 H189209 3.062 11.010 14.175 -0.3838 -0.2272 0.6001 41368TIP3 H289210 3.051 10.954 14.035 -1.3515 -0.0905 0.6188 41369TIP3 OH289211 11.192 3.096 11.015 -0.0030 -0.0363 -0.1837 41369TIP3 H189212 11.262 3.098 10.949 2.2150 -0.6850 2.0285 41369TIP3 H289213 11.134 3.025 10.986 -0.4060 1.1781 -2.6079 41370TIP3 OH289214 2.058 9.927 0.905 0.2226 0.4556 -0.0024 41370TIP3 H189215 2.121 9.975 0.851 -0.7905 -0.0194 -1.6957 41370TIP3 H289216 1.974 9.970 0.887 -0.3143 -0.4396 0.3116 41371TIP3 OH289217 3.197 11.153 5.276 0.3413 -0.1387 -0.2055 41371TIP3 H189218 3.135 11.225 5.263 -0.1169 -0.7027 -1.2542 41371TIP3 H289219 3.156 11.098 5.342 -0.2509 -0.4688 -0.8388 41372TIP3 OH289220 0.916 5.545 1.257 -0.2024 0.5413 -0.4348 41372TIP3 H189221 0.863 5.487 1.312 -1.7169 0.8022 -1.5463 41372TIP3 H289222 0.935 5.620 1.312 -1.8795 0.9067 -0.2953 41373TIP3 OH289223 7.149 8.170 10.376 -0.3480 0.0386 0.0317 41373TIP3 H189224 7.086 8.110 10.416 -0.1601 0.5357 1.1172 41373TIP3 H289225 7.175 8.127 10.295 -0.3283 -1.2881 0.7129 41374TIP3 OH289226 1.530 7.914 13.466 0.0598 0.0975 0.2083 41374TIP3 H189227 1.517 7.975 13.393 -1.0604 -0.0686 0.2482 41374TIP3 H289228 1.564 7.969 13.537 1.9181 0.1232 -0.6445 41375TIP3 OH289229 7.339 3.610 0.614 0.2951 -0.5381 -0.3318 41375TIP3 H189230 7.261 3.664 0.629 0.0008 -0.4369 -2.0058 41375TIP3 H289231 7.305 3.525 0.587 0.7751 -0.7075 -0.4139 41376TIP3 OH289232 10.086 6.076 2.522 -0.0880 0.3776 0.8139 41376TIP3 H189233 10.176 6.046 2.511 0.4276 0.4914 3.7569 41376TIP3 H289234 10.046 6.012 2.582 -1.4955 1.1371 0.7407 41377TIP3 OH289235 2.707 2.079 4.133 0.7672 -0.2666 0.2916 41377TIP3 H189236 2.674 2.017 4.068 1.0011 0.8700 -0.9579 41377TIP3 H289237 2.638 2.144 4.142 0.8590 -0.2579 0.9712 41378TIP3 OH289238 6.270 11.457 9.298 -0.0937 0.0904 -0.0001 41378TIP3 H189239 6.192 11.513 9.291 -0.8883 -0.7790 1.3948 41378TIP3 H289240 6.313 11.486 9.379 -0.4370 -1.1663 0.6583 41379TIP3 OH289241 10.154 1.583 12.684 -0.2879 0.1763 0.1848 41379TIP3 H189242 10.203 1.546 12.757 -0.6073 -1.9732 -0.5955 41379TIP3 H289243 10.067 1.600 12.721 -0.1656 0.0433 0.5444 41380TIP3 OH289244 10.861 5.013 9.849 -0.0040 -0.4327 -0.4836 41380TIP3 H189245 10.868 5.093 9.900 1.3152 -0.1567 -1.0593 41380TIP3 H289246 10.857 4.943 9.915 -0.0626 0.0279 0.0063 41381TIP3 OH289247 9.071 0.368 3.005 0.5846 -0.0578 0.4994 41381TIP3 H189248 9.064 0.274 2.994 2.5375 -0.2154 0.2249 41381TIP3 H289249 9.126 0.397 2.932 0.3842 1.2324 0.8288 41382TIP3 OH289250 0.976 8.985 11.836 0.2794 -0.2309 -0.1438 41382TIP3 H189251 1.033 9.031 11.774 1.9479 -1.0798 0.7000 41382TIP3 H289252 1.033 8.921 11.878 -1.3593 -1.2652 0.6180 41383TIP3 OH289253 2.808 0.022 11.105 -0.0189 -0.1145 0.2240 41383TIP3 H189254 2.748 0.016 11.031 -1.5178 0.5681 1.3311 41383TIP3 H289255 2.864 0.097 11.085 -0.5666 0.2077 -0.1134 41384TIP3 OH289256 7.916 7.648 2.342 0.1500 0.2886 0.0521 41384TIP3 H189257 7.938 7.741 2.334 0.6648 0.1098 -0.7274 41384TIP3 H289258 7.996 7.603 2.317 -0.9995 -0.3823 -2.7346 41385TIP3 OH289259 7.137 5.567 0.554 -0.2130 -0.5928 0.2443 41385TIP3 H189260 7.212 5.613 0.591 -0.5512 -1.0130 1.4996 41385TIP3 H289261 7.165 5.476 0.548 0.7697 -0.1869 -3.0564 41386TIP3 OH289262 7.562 0.883 12.074 -0.6065 -0.2769 -0.6810 41386TIP3 H189263 7.553 0.824 12.148 0.9737 -2.9002 -2.4010 41386TIP3 H289264 7.642 0.932 12.092 -0.2188 -0.9143 -0.6182 41387TIP3 OH289265 6.426 4.859 10.326 -0.6563 -0.3117 0.2027 41387TIP3 H189266 6.381 4.898 10.400 1.6187 2.1533 0.4251 41387TIP3 H289267 6.390 4.904 10.249 -2.1490 -2.0139 -0.1627 41388TIP3 OH289268 4.998 11.279 1.576 0.9023 0.2023 -0.4647 41388TIP3 H189269 5.003 11.343 1.648 -0.3174 -0.8386 0.5846 41388TIP3 H289270 5.034 11.326 1.501 3.4176 0.9490 1.0626 41389TIP3 OH289271 0.520 9.429 4.738 -0.4728 -0.3410 0.1953 41389TIP3 H189272 0.552 9.491 4.672 -3.2439 -0.3289 -1.2633 41389TIP3 H289273 0.519 9.479 4.820 -0.2099 0.7335 -0.4455 41390TIP3 OH289274 7.007 1.068 1.626 0.1333 0.2477 0.2273 41390TIP3 H189275 6.919 1.060 1.590 0.3590 2.5260 -1.0290 41390TIP3 H289276 7.012 1.159 1.656 2.3676 0.4922 -0.6667 41391TIP3 OH289277 2.980 11.330 9.761 -0.0777 0.3877 0.4918 41391TIP3 H189278 3.062 11.308 9.717 0.8763 -1.6148 3.0417 41391TIP3 H289279 2.981 11.426 9.766 1.0427 0.5243 -1.3276 41392TIP3 OH289280 7.102 3.276 2.251 0.0624 -0.0305 0.3693 41392TIP3 H189281 7.182 3.321 2.222 0.1164 0.4259 1.1895 41392TIP3 H289282 7.039 3.347 2.264 -0.6128 -0.4231 -0.6628 41393TIP3 OH289283 5.460 4.907 10.420 0.4066 -0.2656 -0.4209 41393TIP3 H189284 5.534 4.849 10.398 0.1692 -0.1877 -1.4684 41393TIP3 H289285 5.383 4.854 10.402 0.1839 -0.3753 0.7538 41394TIP3 OH289286 2.582 6.481 10.995 -0.2147 -0.2979 0.1806 41394TIP3 H189287 2.642 6.431 11.051 1.0824 0.0624 -0.8212 41394TIP3 H289288 2.498 6.479 11.040 0.5272 -0.9436 1.5734 41395TIP3 OH289289 6.435 2.699 1.968 -0.0153 0.1885 -0.3914 41395TIP3 H189290 6.449 2.623 2.024 -0.1739 -0.8027 -1.6598 41395TIP3 H289291 6.452 2.774 2.025 -1.0627 -0.7442 1.2301 41396TIP3 OH289292 12.260 5.799 9.088 0.4501 -0.7838 -0.0091 41396TIP3 H189293 0.065 5.863 9.061 -0.7449 0.3993 -0.2595 41396TIP3 H289294 12.201 5.792 9.012 -0.9135 -0.1680 0.9432 41397TIP3 OH289295 3.466 8.782 13.750 0.0599 -0.1838 0.2334 41397TIP3 H189296 3.445 8.695 13.786 1.5835 -0.2986 0.9025 41397TIP3 H289297 3.412 8.788 13.671 -1.0901 -1.1697 0.9066 41398TIP3 OH289298 4.938 0.606 13.216 0.6666 0.5826 -0.1849 41398TIP3 H189299 5.001 0.622 13.146 3.1943 -2.9892 1.0003 41398TIP3 H289300 4.880 0.538 13.181 1.4510 -0.6487 0.8474 41399TIP3 OH289301 11.531 12.081 9.180 0.2634 -0.2628 -0.0546 41399TIP3 H189302 11.531 12.048 9.270 0.7721 0.4313 0.2173 41399TIP3 H289303 11.623 12.102 9.162 -0.0605 1.3247 -0.0647 41400TIP3 OH289304 12.080 11.394 1.757 0.3420 -0.4862 -0.3963 41400TIP3 H189305 11.992 11.430 1.770 0.3202 -0.6484 -0.0932 41400TIP3 H289306 12.072 11.342 1.678 0.4420 0.4029 -1.0057 41401TIP3 OH289307 0.050 8.887 3.184 0.0136 0.0795 0.2403 41401TIP3 H189308 0.021 8.805 3.224 1.6024 -0.5842 0.1263 41401TIP3 H289309 12.254 8.953 3.222 -0.2743 -0.8731 1.5833 41402TIP3 OH289310 3.535 8.702 10.057 0.6344 -0.4576 0.7456 41402TIP3 H189311 3.542 8.728 10.149 -2.4945 -0.7695 1.1668 41402TIP3 H289312 3.467 8.759 10.021 1.9073 -0.2234 -1.4792 41403TIP3 OH289313 0.537 10.142 3.214 0.0140 -0.5199 0.1614 41403TIP3 H189314 0.472 10.081 3.249 -2.5934 1.1471 -1.4583 41403TIP3 H289315 0.506 10.163 3.126 2.2384 1.1468 -0.3312 41404TIP3 OH289316 7.407 0.322 10.364 -0.6394 0.0301 0.1046 41404TIP3 H189317 7.330 0.375 10.345 0.5215 1.7785 0.0444 41404TIP3 H289318 7.480 0.368 10.323 0.4957 -1.4647 0.3181 41405TIP3 OH289319 3.471 1.592 4.129 -0.7214 0.2939 0.2959 41405TIP3 H189320 3.428 1.676 4.147 0.7667 1.1367 0.0531 41405TIP3 H289321 3.473 1.587 4.033 -2.5546 -0.9929 0.2615 41406TIP3 OH289322 5.223 11.265 13.470 -0.5241 0.1010 0.4072 41406TIP3 H189323 5.132 11.276 13.443 -0.1785 0.7678 -0.5433 41406TIP3 H289324 5.220 11.267 13.566 -1.6742 -1.3986 0.4247 41407TIP3 OH289325 2.128 10.676 12.935 -0.9499 0.3577 0.2222 41407TIP3 H189326 2.104 10.601 12.881 -1.3800 1.3414 -0.9914 41407TIP3 H289327 2.074 10.748 12.903 1.5302 1.9626 -0.7045 41408TIP3 OH289328 0.368 4.306 0.936 -0.4083 -0.7174 -0.0761 41408TIP3 H189329 0.302 4.352 0.884 -0.8128 -1.4394 -0.2136 41408TIP3 H289330 0.319 4.238 0.983 -0.3355 0.9185 2.5501 41409TIP3 OH289331 10.402 2.155 11.551 0.2793 0.2881 -0.6257 41409TIP3 H189332 10.363 2.155 11.638 3.2837 -0.9350 0.8791 41409TIP3 H289333 10.383 2.068 11.516 -0.2941 0.5154 -0.8830 41410TIP3 OH289334 0.586 12.028 9.450 -0.5247 0.1513 -0.6678 41410TIP3 H189335 0.651 11.975 9.497 -1.5987 -0.5115 0.1357 41410TIP3 H289336 0.571 12.103 9.508 1.6460 1.9075 -2.2022 41411TIP3 OH289337 7.345 1.076 3.719 -0.2835 0.4145 -0.6949 41411TIP3 H189338 7.363 1.141 3.650 0.6580 0.7768 -0.1249 41411TIP3 H289339 7.277 1.116 3.772 0.4530 1.0576 -0.2128 41412TIP3 OH289340 6.140 8.699 0.780 0.5464 -0.1992 -0.1473 41412TIP3 H189341 6.070 8.676 0.719 0.6086 -0.3058 -0.1779 41412TIP3 H289342 6.098 8.702 0.866 0.7240 -1.3104 -0.0102 41413TIP3 OH289343 12.063 2.748 12.437 0.6980 -0.3569 0.4265 41413TIP3 H189344 12.058 2.842 12.419 1.9251 -0.5894 -1.3553 41413TIP3 H289345 12.154 2.733 12.462 0.3723 -1.0006 1.2912 41414TIP3 OH289346 10.241 0.343 1.920 0.6109 0.7103 -0.8276 41414TIP3 H189347 10.242 0.371 1.828 0.9703 0.3595 -0.9319 41414TIP3 H289348 10.332 0.320 1.940 0.9440 2.7439 0.2379 41415TIP3 OH289349 6.195 3.740 2.728 0.2140 -0.2595 0.1163 41415TIP3 H189350 6.123 3.758 2.666 0.3435 -2.6375 -0.8292 41415TIP3 H289351 6.208 3.823 2.774 -3.0402 0.3203 0.2490 41416TIP3 OH289352 2.438 8.422 1.699 -0.4078 0.1449 -0.3839 41416TIP3 H189353 2.417 8.507 1.661 -0.8017 0.5026 0.6087 41416TIP3 H289354 2.417 8.431 1.792 0.4398 -0.7333 -0.0836 41417TIP3 OH289355 6.408 2.193 10.981 0.0942 0.1585 0.2585 41417TIP3 H189356 6.328 2.191 10.928 -1.4795 2.1681 2.3389 41417TIP3 H289357 6.468 2.132 10.937 -2.3324 -0.9634 -1.7432 41418TIP3 OH289358 4.100 2.799 13.252 -0.1779 0.0732 0.2398 41418TIP3 H189359 4.036 2.835 13.191 0.4415 0.5593 -0.1379 41418TIP3 H289360 4.172 2.862 13.250 1.0794 -1.3333 -0.6553 41419TIP3 OH289361 11.146 2.550 5.078 0.2937 -0.0699 0.1503 41419TIP3 H189362 11.163 2.543 4.984 -1.5347 0.5516 -0.2641 41419TIP3 H289363 11.051 2.550 5.085 0.3992 -0.2833 2.0325 41420TIP3 OH289364 1.881 3.778 11.482 0.4744 0.3786 -0.0950 41420TIP3 H189365 1.853 3.848 11.542 -3.6522 0.3846 -1.6510 41420TIP3 H289366 1.877 3.698 11.534 0.6382 0.7817 0.5485 41421TIP3 OH289367 2.132 0.121 12.296 0.1142 0.7404 -0.2855 41421TIP3 H189368 2.186 0.160 12.228 -0.3086 1.1846 -0.3690 41421TIP3 H289369 2.192 0.105 12.369 0.7933 -0.6482 -1.0954 41422TIP3 OH289370 3.046 8.999 3.566 -0.4142 -0.6347 -0.0370 41422TIP3 H189371 3.013 9.089 3.561 -2.0971 -1.2914 -2.1737 41422TIP3 H289372 2.968 8.945 3.576 0.1010 -2.0874 -2.7478 41423TIP3 OH289373 7.377 10.734 12.898 -0.2994 0.4980 -0.1277 41423TIP3 H189374 7.431 10.805 12.931 0.1688 1.0932 -2.0392 41423TIP3 H289375 7.305 10.777 12.851 0.7556 -0.1708 -2.5529 41424TIP3 OH289376 7.263 10.007 13.147 -0.3237 0.2995 -0.3769 41424TIP3 H189377 7.220 9.986 13.230 0.3001 0.1708 -0.0732 41424TIP3 H289378 7.193 10.009 13.082 -0.7718 0.0673 0.0963 41425TIP3 OH289379 10.566 3.320 10.168 0.6475 0.1919 -0.5921 41425TIP3 H189380 10.506 3.256 10.130 0.9329 -0.0635 -0.6184 41425TIP3 H289381 10.521 3.352 10.246 0.0679 0.6990 -1.1230 41426TIP3 OH289382 1.779 5.363 10.083 -0.9344 0.0032 -0.1691 41426TIP3 H189383 1.829 5.441 10.060 -1.6420 0.1460 -1.2897 41426TIP3 H289384 1.838 5.314 10.141 -0.8175 1.7683 1.3104 41427TIP3 OH289385 0.763 7.654 11.705 0.0669 -0.4712 -0.2068 41427TIP3 H189386 0.759 7.570 11.752 -0.1500 -0.2965 0.0901 41427TIP3 H289387 0.848 7.690 11.729 1.1466 -1.6254 -2.1096 41428TIP3 OH289388 11.124 7.407 9.565 0.2472 -0.2595 -0.4772 41428TIP3 H189389 11.088 7.320 9.583 2.9105 -1.9252 -2.4962 41428TIP3 H289390 11.215 7.401 9.592 0.3195 2.2613 0.1085 41429TIP3 OH289391 3.807 9.831 0.845 0.0048 0.1526 0.1423 41429TIP3 H189392 3.818 9.738 0.861 -0.3621 -0.1773 -1.4406 41429TIP3 H289393 3.806 9.840 0.750 -0.1456 1.7496 0.2637 41430TIP3 OH289394 0.880 1.501 2.798 0.0457 -0.0514 -0.4274 41430TIP3 H189395 0.793 1.539 2.808 0.0792 0.2503 -1.1954 41430TIP3 H289396 0.873 1.413 2.834 -0.3594 0.2484 0.2481 41431TIP3 OH289397 5.978 1.345 1.041 0.2692 0.3422 -0.0907 41431TIP3 H189398 5.975 1.255 1.010 1.6428 0.4880 -0.7314 41431TIP3 H289399 6.035 1.342 1.118 -0.7126 0.4794 0.6749 41432TIP3 OH289400 11.601 11.621 9.953 1.0917 -0.0489 -0.0242 41432TIP3 H189401 11.632 11.580 10.033 0.9698 0.6367 0.3903 41432TIP3 H289402 11.677 11.669 9.919 0.7463 0.9190 0.5221 41433TIP3 OH289403 7.631 4.286 0.852 0.1298 -0.8918 -0.9386 41433TIP3 H189404 7.690 4.281 0.776 -0.7816 -1.2295 -1.6395 41433TIP3 H289405 7.613 4.195 0.874 1.2008 -0.8238 0.3588 41434TIP3 OH289406 7.780 10.676 1.119 -0.2752 0.3203 -0.7819 41434TIP3 H189407 7.803 10.589 1.153 0.0340 0.9402 0.6801 41434TIP3 H289408 7.812 10.675 1.029 -0.6612 -1.2246 -0.9340 41435TIP3 OH289409 6.134 4.210 3.972 -0.0030 0.0686 0.1392 41435TIP3 H189410 6.191 4.210 4.049 -0.3912 1.2197 0.4362 41435TIP3 H289411 6.194 4.201 3.898 0.6169 1.5004 0.4332 41436TIP3 OH289412 6.399 6.983 11.175 -0.6898 -0.4387 0.2077 41436TIP3 H189413 6.409 7.077 11.165 -1.0904 -0.2467 1.4583 41436TIP3 H289414 6.311 6.964 11.142 0.4092 -0.8601 -2.8059 41437TIP3 OH289415 9.966 9.541 11.944 -0.4349 -0.3911 0.0210 41437TIP3 H189416 9.915 9.525 12.023 -0.4929 -0.2976 0.0017 41437TIP3 H289417 9.917 9.497 11.875 -0.1447 -0.8706 0.1138 41438TIP3 OH289418 10.748 3.247 14.129 0.0373 0.3999 0.1053 41438TIP3 H189419 10.691 3.190 14.181 0.0598 -1.4328 -1.7688 41438TIP3 H289420 10.836 3.233 14.165 -0.2856 1.1683 1.2405 41439TIP3 OH289421 9.005 5.761 14.007 -0.2789 0.7486 0.5903 41439TIP3 H189422 9.027 5.668 14.011 -2.4845 0.1258 -0.3413 41439TIP3 H289423 9.085 5.805 14.035 0.9784 -1.3920 0.6341 41440TIP3 OH289424 10.209 1.111 13.693 0.7051 0.8848 0.1122 41440TIP3 H189425 10.203 1.197 13.651 0.9628 0.5723 -0.5852 41440TIP3 H289426 10.273 1.063 13.640 0.9053 0.4159 0.7672 41441TIP3 OH289427 1.930 9.111 4.178 0.4712 -0.3818 -0.4808 41441TIP3 H189428 1.902 9.021 4.167 -0.3844 -0.1010 -0.7009 41441TIP3 H289429 2.018 9.115 4.140 0.2265 -0.9536 -1.1081 41442TIP3 OH289430 2.794 2.004 8.957 0.0175 -0.4599 0.5082 41442TIP3 H189431 2.787 1.937 9.025 0.2415 -0.6555 0.3409 41442TIP3 H289432 2.871 2.055 8.982 -0.6554 0.2819 1.1114 41443TIP3 OH289433 1.291 10.672 9.610 0.0151 0.0622 0.3264 41443TIP3 H189434 1.314 10.622 9.532 -0.5861 -1.1759 0.9124 41443TIP3 H289435 1.375 10.698 9.648 0.3713 -1.0798 0.3537 41444TIP3 OH289436 4.321 3.759 3.442 0.0798 -0.9199 -0.6098 41444TIP3 H189437 4.369 3.824 3.391 -0.2371 -0.5270 -0.4096 41444TIP3 H289438 4.229 3.775 3.422 -0.0983 -0.3416 0.5519 41445TIP3 OH289439 10.137 9.456 5.391 -0.1837 -0.1132 0.0449 41445TIP3 H189440 10.215 9.422 5.347 -0.9842 -3.1340 0.7029 41445TIP3 H289441 10.164 9.539 5.429 1.9983 0.0683 -1.7269 41446TIP3 OH289442 9.801 1.430 1.953 -0.1648 0.6705 -0.0551 41446TIP3 H189443 9.878 1.459 2.004 -1.0637 -0.4436 2.0834 41446TIP3 H289444 9.820 1.457 1.864 3.3967 -0.7621 0.0843 41447TIP3 OH289445 10.825 2.769 1.620 0.0065 -0.5693 -0.7292 41447TIP3 H189446 10.751 2.828 1.635 -0.7159 -1.3069 -1.3555 41447TIP3 H289447 10.870 2.766 1.704 -0.1376 0.5942 -0.5839 41448TIP3 OH289448 11.731 1.897 14.203 0.0310 -0.1531 0.9275 41448TIP3 H189449 11.779 1.896 0.053 -0.1705 -0.1194 1.0452 41448TIP3 H289450 11.740 1.808 14.169 2.1775 0.4314 -0.2149 41449TIP3 OH289451 2.892 7.590 12.115 -0.1390 0.0986 -0.0739 41449TIP3 H189452 2.966 7.538 12.084 -0.5469 0.4847 -1.7538 41449TIP3 H289453 2.856 7.539 12.188 -0.2420 -1.7575 -1.3604 41450TIP3 OH289454 9.775 3.264 0.342 -0.1044 -0.0382 0.3339 41450TIP3 H189455 9.698 3.290 0.391 0.4962 0.1029 1.2302 41450TIP3 H289456 9.741 3.228 0.260 -1.0383 1.4750 0.0237 41451TIP3 OH289457 7.661 4.452 11.884 -0.0898 -0.7821 -0.1263 41451TIP3 H189458 7.613 4.504 11.949 -1.1739 1.1054 -2.2765 41451TIP3 H289459 7.750 4.486 11.886 0.3676 -1.9488 1.5055 41452TIP3 OH289460 5.492 5.355 10.043 0.1953 0.1778 -0.0978 41452TIP3 H189461 5.582 5.384 10.029 0.3875 0.5052 1.5605 41452TIP3 H289462 5.471 5.384 10.132 -2.2558 1.8999 -1.1233 41453TIP3 OH289463 5.864 11.490 1.312 0.0099 -0.0291 -0.3736 41453TIP3 H189464 5.772 11.492 1.286 -0.0800 -0.4301 -0.0920 41453TIP3 H289465 5.897 11.406 1.280 0.4786 0.4354 -1.1382 41454TIP3 OH289466 5.400 10.137 12.786 -0.0081 -0.5508 -0.1240 41454TIP3 H189467 5.337 10.091 12.842 -1.3663 -0.4717 -1.5388 41454TIP3 H289468 5.457 10.068 12.751 1.7669 -0.4815 2.3370 41455TIP3 OH289469 4.301 9.872 9.945 0.5351 -0.3223 0.3077 41455TIP3 H189470 4.327 9.923 10.022 1.1344 -0.8215 0.4413 41455TIP3 H289471 4.279 9.938 9.879 0.1380 0.1113 0.8602 41456TIP3 OH289472 11.108 2.417 5.365 0.0359 -0.2113 -0.0026 41456TIP3 H189473 11.059 2.423 5.446 -1.6457 0.5946 -1.0271 41456TIP3 H289474 11.101 2.505 5.326 1.6995 -0.2697 -0.5413 41457TIP3 OH289475 11.414 3.407 0.498 0.1224 0.1533 -0.1522 41457TIP3 H189476 11.507 3.398 0.479 0.3502 0.9148 0.5626 41457TIP3 H289477 11.371 3.345 0.438 0.9953 0.5594 -1.2371 41458TIP3 OH289478 10.384 2.926 9.974 -0.0990 0.2229 0.3513 41458TIP3 H189479 10.460 2.970 9.937 -0.3270 -1.2655 -2.1084 41458TIP3 H289480 10.413 2.836 9.987 -1.3623 -0.3393 -0.5149 41459TIP3 OH289481 3.652 8.460 11.435 -0.0049 0.2102 0.0812 41459TIP3 H189482 3.674 8.376 11.474 -1.5694 -1.5344 -2.4546 41459TIP3 H289483 3.733 8.491 11.396 0.5853 -0.0775 1.0453 41460TIP3 OH289484 10.861 5.338 12.866 0.4228 -0.0746 -0.1652 41460TIP3 H189485 10.944 5.386 12.863 -0.1859 1.0259 0.3425 41460TIP3 H289486 10.812 5.378 12.938 -1.0341 0.0805 -1.2091 41461TIP3 OH289487 8.014 3.842 4.995 -0.0300 0.1627 0.1064 41461TIP3 H189488 7.930 3.887 5.008 0.5744 0.9374 1.4757 41461TIP3 H289489 8.063 3.900 4.937 0.6977 1.2689 1.7634 41462TIP3 OH289490 8.714 2.435 0.136 -0.0175 -0.3402 -0.5329 41462TIP3 H189491 8.653 2.437 0.062 -0.0777 -0.1241 -0.4765 41462TIP3 H289492 8.670 2.383 0.203 -0.3756 0.2661 -0.2854 41463TIP3 OH289493 12.044 2.297 10.140 0.4118 0.1080 -0.0422 41463TIP3 H189494 12.121 2.246 10.165 0.6597 -0.0051 -1.0036 41463TIP3 H289495 12.026 2.352 10.216 2.1519 0.9858 -0.2139 41464TIP3 OH289496 11.165 6.059 0.757 0.3919 -0.1602 0.5831 41464TIP3 H189497 11.244 6.084 0.805 -0.1256 -1.5502 2.2981 41464TIP3 H289498 11.196 6.002 0.687 0.8465 -1.9727 2.1835 41465TIP3 OH289499 6.503 0.624 9.409 0.5391 0.5411 0.4140 41465TIP3 H189500 6.473 0.671 9.487 0.6069 0.1459 0.6814 41465TIP3 H289501 6.489 0.532 9.430 -0.8601 0.4810 -0.6355 41466TIP3 OH289502 9.632 6.797 3.081 -0.4584 0.1026 -0.0309 41466TIP3 H189503 9.550 6.813 3.128 -1.0880 1.2954 -1.4663 41466TIP3 H289504 9.618 6.714 3.036 0.1821 -1.1012 1.8770 41467TIP3 OH289505 7.938 1.479 4.770 -0.2989 -0.4443 -0.2882 41467TIP3 H189506 7.943 1.429 4.851 -0.1011 -0.1828 -0.1362 41467TIP3 H289507 7.949 1.570 4.798 -2.3974 -0.1158 -0.3442 41468TIP3 OH289508 5.502 10.935 4.233 -0.2719 0.2121 -0.3318 41468TIP3 H189509 5.425 10.957 4.179 -0.5673 -0.6717 -0.2787 41468TIP3 H289510 5.577 10.951 4.175 -0.5314 0.3103 -0.6437 41469TIP3 OH289511 8.904 3.714 4.592 0.2359 -0.1663 0.2755 41469TIP3 H189512 8.821 3.752 4.565 1.0454 1.9810 0.5931 41469TIP3 H289513 8.964 3.789 4.597 2.3058 -1.6884 -0.3571 41470TIP3 OH289514 9.745 5.098 3.382 -0.2607 -0.8858 0.0436 41470TIP3 H189515 9.772 5.085 3.473 -0.9325 -0.0894 0.3829 41470TIP3 H289516 9.650 5.085 3.384 -0.1874 -1.5332 -0.6819 41471TIP3 OH289517 3.362 5.824 2.922 -0.0338 0.9060 0.0458 41471TIP3 H189518 3.317 5.769 2.986 -0.9499 0.0444 -1.2933 41471TIP3 H289519 3.369 5.909 2.966 -0.9195 0.4377 1.1689 41472TIP3 OH289520 11.673 4.950 9.372 -0.2645 0.6659 0.0388 41472TIP3 H189521 11.720 4.933 9.290 0.5317 -0.7510 0.7510 41472TIP3 H289522 11.728 5.012 9.419 -0.3174 0.8559 -0.1483 41473TIP3 OH289523 1.398 2.112 3.334 0.2247 -0.6495 -0.1428 41473TIP3 H189524 1.364 2.145 3.251 0.1534 1.3629 0.6186 41473TIP3 H289525 1.320 2.091 3.385 0.2665 -1.7878 -0.5333 41474TIP3 OH289526 3.167 2.007 3.707 0.2575 0.0365 0.1877 41474TIP3 H189527 3.176 2.037 3.616 1.5257 -0.1109 0.2483 41474TIP3 H289528 3.073 2.008 3.723 0.1096 2.3724 -0.3676 41475TIP3 OH289529 11.012 5.807 5.588 0.5028 0.5376 0.0366 41475TIP3 H189530 10.965 5.841 5.513 0.0462 0.4378 0.2730 41475TIP3 H289531 11.019 5.881 5.648 0.9817 0.6515 -0.1563 41476TIP3 OH289532 8.696 0.186 14.191 0.0183 -0.1508 0.0974 41476TIP3 H189533 8.762 0.235 14.143 0.6809 -0.9738 0.1367 41476TIP3 H289534 8.736 0.169 0.043 -0.0923 -0.9531 0.0007 41477TIP3 OH289535 8.768 3.016 11.523 -0.0252 0.3849 0.7673 41477TIP3 H189536 8.825 2.955 11.476 0.6686 0.8247 1.0264 41477TIP3 H289537 8.683 2.972 11.525 0.3946 -0.4436 0.6988 41478TIP3 OH289538 5.854 9.470 10.061 -0.5904 0.6164 0.4970 41478TIP3 H189539 5.820 9.388 10.098 -2.1493 0.9703 -0.0874 41478TIP3 H289540 5.893 9.515 10.136 0.5333 -0.7558 0.7806 41479TIP3 OH289541 9.070 9.091 4.098 -0.0228 -0.0031 0.1027 41479TIP3 H189542 9.161 9.080 4.070 0.3297 1.1821 0.7108 41479TIP3 H289543 9.019 9.040 4.035 0.8626 1.3446 -1.8094 41480TIP3 OH289544 2.762 9.374 1.568 0.5878 -0.3981 0.1720 41480TIP3 H189545 2.856 9.390 1.566 0.5944 -0.4055 0.4515 41480TIP3 H289546 2.727 9.441 1.628 0.5425 -1.0339 0.8673 41481TIP3 OH289547 2.099 9.845 1.489 -0.0514 0.4223 -0.3413 41481TIP3 H189548 2.186 9.886 1.482 -0.5185 1.1880 -2.0075 41481TIP3 H289549 2.111 9.759 1.451 -0.0146 0.5100 -0.5307 41482TIP3 OH289550 2.333 1.986 10.854 -0.1651 0.2865 -0.0953 41482TIP3 H189551 2.262 1.991 10.918 -0.3411 -1.7349 -0.0693 41482TIP3 H289552 2.407 2.030 10.896 -0.5209 -0.2825 1.1718 41483TIP3 OH289553 6.266 7.553 11.627 0.2142 -0.1573 0.7367 41483TIP3 H189554 6.177 7.583 11.606 0.2624 -0.6734 -0.2536 41483TIP3 H289555 6.253 7.465 11.663 0.3776 -0.5811 -0.2150 41484TIP3 OH289556 5.125 5.412 10.262 0.1094 0.5646 -0.2379 41484TIP3 H189557 5.160 5.498 10.284 0.8423 0.4845 -1.0621 41484TIP3 H289558 5.047 5.430 10.210 -1.0243 0.7390 1.4332 41485TIP3 OH289559 6.195 6.622 1.316 0.3256 -0.3997 0.1673 41485TIP3 H189560 6.241 6.632 1.399 0.4117 1.2148 -0.0540 41485TIP3 H289561 6.119 6.680 1.324 -0.1234 -0.8669 -0.5736 41486TIP3 OH289562 3.599 8.956 13.257 -0.2941 0.2676 0.1230 41486TIP3 H189563 3.623 9.010 13.181 -2.1196 -2.0136 -2.2803 41486TIP3 H289564 3.507 8.976 13.273 0.5714 2.3807 3.3976 41487TIP3 OH289565 8.510 6.777 13.241 -0.4190 0.2775 -0.2223 41487TIP3 H189566 8.588 6.742 13.285 -0.4611 -0.8573 -0.9947 41487TIP3 H289567 8.494 6.715 13.170 -3.1973 -0.6662 1.0785 41488TIP3 OH289568 4.420 2.488 1.174 -0.2011 0.4178 -0.4896 41488TIP3 H189569 4.420 2.567 1.228 -1.2738 0.8498 -1.0793 41488TIP3 H289570 4.478 2.508 1.101 -0.3466 0.6045 -0.5547 41489TIP3 OH289571 5.916 4.191 5.299 0.0670 -0.3286 -0.2848 41489TIP3 H189572 5.921 4.111 5.246 1.6811 -0.8772 0.6367 41489TIP3 H289573 6.000 4.196 5.344 -0.3214 1.4591 0.3316 41490TIP3 OH289574 6.190 6.987 0.419 0.5006 -0.3130 0.2101 41490TIP3 H189575 6.136 6.914 0.391 -0.3003 -1.2400 3.7121 41490TIP3 H289576 6.280 6.959 0.399 0.0454 -1.0627 -0.8725 41491TIP3 OH289577 11.692 10.446 3.294 -0.3373 -0.3046 -0.1857 41491TIP3 H189578 11.781 10.411 3.287 -0.0087 0.7320 -1.6688 41491TIP3 H289579 11.670 10.472 3.204 -1.1601 1.7552 0.5717 41492TIP3 OH289580 5.784 9.812 10.867 0.2201 -0.3021 0.3082 41492TIP3 H189581 5.760 9.736 10.813 0.5165 1.0176 -1.8295 41492TIP3 H289582 5.873 9.793 10.897 0.4473 -0.6429 -0.5530 41493TIP3 OH289583 9.953 11.857 10.380 -0.3858 0.2291 0.0148 41493TIP3 H189584 9.943 11.882 10.289 1.4072 -0.1266 -0.3170 41493TIP3 H289585 9.916 11.768 10.385 -1.7014 0.7495 -0.0325 41494TIP3 OH289586 6.473 1.510 1.220 -0.0280 0.5924 -0.3774 41494TIP3 H189587 6.439 1.579 1.276 0.4903 -0.0218 0.7285 41494TIP3 H289588 6.477 1.549 1.132 -3.3440 0.7648 -0.5665 41495TIP3 OH289589 7.488 10.735 13.903 0.0979 -0.0670 -0.3327 41495TIP3 H189590 7.394 10.718 13.896 0.0613 0.6250 -1.8302 41495TIP3 H289591 7.529 10.649 13.894 -0.3628 -0.2731 -0.4685 41496TIP3 OH289592 1.865 4.510 2.997 0.1263 0.5924 0.0991 41496TIP3 H189593 1.805 4.585 2.993 -0.1473 0.3429 -0.4965 41496TIP3 H289594 1.896 4.499 2.907 -1.9716 -1.7475 -0.4214 41497TIP3 OH289595 3.867 1.069 13.454 0.9883 0.6373 -0.0561 41497TIP3 H189596 3.783 1.024 13.462 1.8213 -0.7767 1.2991 41497TIP3 H289597 3.861 1.144 13.513 1.0361 -0.0825 0.8882 41498TIP3 OH289598 2.386 1.164 2.238 -0.1469 0.1593 0.4363 41498TIP3 H189599 2.365 1.195 2.326 0.3756 0.1481 0.5661 41498TIP3 H289600 2.300 1.144 2.199 -0.3519 -0.3625 1.1303 41499TIP3 OH289601 1.192 11.484 13.810 0.2450 0.2802 -0.2667 41499TIP3 H189602 1.154 11.550 13.751 0.7563 -1.3481 -2.5524 41499TIP3 H289603 1.275 11.523 13.838 0.0965 1.0133 -0.7895 41500TIP3 OH289604 1.843 1.483 10.407 0.1567 0.1334 0.2185 41500TIP3 H189605 1.760 1.440 10.427 0.4776 -0.2807 0.6945 41500TIP3 H289606 1.909 1.422 10.439 0.7125 -0.4630 -1.8598 41501TIP3 OH289607 0.022 0.528 3.991 0.3210 0.0630 -0.0511 41501TIP3 H189608 0.102 0.581 3.987 1.8360 -1.9401 1.4943 41501TIP3 H289609 12.217 0.587 4.027 1.7635 1.1125 1.0135 41502TIP3 OH289610 5.780 2.045 11.349 0.0930 0.3095 0.4429 41502TIP3 H189611 5.828 1.963 11.359 0.3976 0.5765 1.2457 41502TIP3 H289612 5.717 2.045 11.420 -1.0351 0.0206 -0.5310 41503TIP3 OH289613 3.823 11.957 12.342 -0.3276 0.0016 -0.0705 41503TIP3 H189614 3.788 12.004 12.418 -1.9231 1.4330 -1.6171 41503TIP3 H289615 3.866 11.880 12.380 -2.8443 -0.4639 2.1800 41504TIP3 OH289616 2.930 7.417 13.409 -0.2408 -0.1868 -0.2057 41504TIP3 H189617 2.935 7.335 13.459 3.3338 -0.0226 -0.0173 41504TIP3 H289618 2.926 7.486 13.476 -3.5971 -0.0660 -0.3610 41505TIP3 OH289619 5.035 0.847 2.103 -0.7862 0.4989 0.1237 41505TIP3 H189620 5.126 0.863 2.078 0.0501 -1.1017 1.9832 41505TIP3 H289621 4.995 0.813 2.023 0.6796 -0.3996 -0.2706 41506TIP3 OH289622 0.387 6.131 1.842 -0.3688 -0.3730 0.5670 41506TIP3 H189623 0.416 6.079 1.918 -0.0659 0.3948 0.9902 41506TIP3 H289624 0.456 6.118 1.777 -0.4945 -0.8207 0.5220 41507TIP3 OH289625 11.521 8.801 12.373 0.3035 -0.0053 -0.0414 41507TIP3 H189626 11.545 8.708 12.373 1.7890 0.3270 1.3759 41507TIP3 H289627 11.597 8.845 12.412 -0.9765 1.6504 0.7056 41508TIP3 OH289628 3.632 8.951 0.779 -0.5111 -0.2649 0.0460 41508TIP3 H189629 3.658 9.015 0.713 2.4991 0.4799 1.7195 41508TIP3 H289630 3.591 9.004 0.848 -0.7140 -0.5605 0.1518 41509TIP3 OH289631 11.689 2.532 4.224 -0.5718 -0.0554 0.6298 41509TIP3 H189632 11.736 2.491 4.152 1.1066 1.6726 0.6552 41509TIP3 H289633 11.620 2.585 4.182 -0.8694 -0.5970 0.4333 41510TIP3 OH289634 4.327 11.116 2.026 0.4383 -0.2799 0.7199 41510TIP3 H189635 4.392 11.163 2.078 2.0264 -1.5894 -0.0145 41510TIP3 H289636 4.243 11.157 2.051 1.5224 1.5997 1.5187 41511TIP3 OH289637 10.349 7.575 11.565 0.1751 0.3840 0.7226 41511TIP3 H189638 10.427 7.519 11.572 0.0278 -0.3504 -2.0554 41511TIP3 H289639 10.289 7.525 11.510 -1.5161 1.7279 1.2650 41512TIP3 OH289640 7.593 0.961 13.395 -0.7095 0.2184 0.4489 41512TIP3 H189641 7.541 0.983 13.318 -2.9282 -2.0164 1.1669 41512TIP3 H289642 7.554 1.012 13.466 1.0026 1.8845 0.2581 41513TIP3 OH289643 9.677 5.808 2.024 -0.2174 0.4255 -0.2891 41513TIP3 H189644 9.686 5.720 1.985 -1.7382 0.0696 0.0713 41513TIP3 H289645 9.605 5.848 1.976 -0.3178 1.0264 0.3401 41514TIP3 OH289646 1.913 0.603 13.776 0.1512 -0.2626 0.4163 41514TIP3 H189647 1.997 0.566 13.802 0.0827 0.7477 2.2762 41514TIP3 H289648 1.869 0.622 13.859 -0.4388 2.5255 -0.4330 41515TIP3 OH289649 6.594 7.813 12.829 0.2233 0.0069 -0.1483 41515TIP3 H189650 6.626 7.731 12.868 0.3223 -0.0470 -0.3436 41515TIP3 H289651 6.552 7.787 12.747 0.6357 0.1992 -0.4219 41516TIP3 OH289652 8.255 11.345 13.829 0.0430 -0.5532 -0.1179 41516TIP3 H189653 8.284 11.367 13.741 1.5553 -0.5786 0.3545 41516TIP3 H289654 8.188 11.277 13.816 -0.9298 0.5779 -1.3043 41517TIP3 OH289655 9.655 7.354 12.333 -0.1818 -0.6549 0.2686 41517TIP3 H189656 9.565 7.375 12.356 0.1502 0.6622 0.4207 41517TIP3 H289657 9.666 7.263 12.359 -1.1170 -0.4759 1.3232 41518TIP3 OH289658 3.675 3.287 14.156 -0.2296 -0.3412 -0.3315 41518TIP3 H189659 3.642 3.208 14.199 1.4207 -1.6899 -1.3646 41518TIP3 H289660 3.732 3.328 14.221 1.2046 -1.6408 -0.7015 41519TIP3 OH289661 5.140 6.216 10.881 0.4322 0.5239 -0.5178 41519TIP3 H189662 5.119 6.239 10.972 -0.1336 -1.2189 -0.1687 41519TIP3 H289663 5.220 6.265 10.862 0.6904 0.7551 1.0023 41520TIP3 OH289664 8.875 6.950 12.923 -0.1340 0.0617 0.1562 41520TIP3 H189665 8.792 6.948 12.971 0.0459 0.0329 0.4668 41520TIP3 H289666 8.942 6.954 12.991 0.1243 -0.0098 -0.0931 41521TIP3 OH289667 11.839 8.147 2.874 -0.1121 0.1032 0.1870 41521TIP3 H189668 11.821 8.055 2.891 -0.3119 -0.0716 -0.9161 41521TIP3 H289669 11.930 8.149 2.843 -0.5195 0.0968 -1.0579 41522TIP3 OH289670 7.069 7.474 0.468 0.4796 0.3081 0.1835 41522TIP3 H189671 7.105 7.396 0.425 -0.8130 0.4869 -1.3234 41522TIP3 H289672 7.116 7.480 0.551 1.1983 -1.5843 -0.0433 41523TIP3 OH289673 4.195 10.662 3.214 -0.4458 0.7865 -0.2940 41523TIP3 H189674 4.099 10.664 3.208 -0.6436 2.0168 1.8767 41523TIP3 H289675 4.225 10.686 3.127 -2.1298 0.6939 -0.9433 41524TIP3 OH289676 5.694 9.824 2.550 0.6866 0.3429 0.6992 41524TIP3 H189677 5.727 9.830 2.461 0.2916 -1.0153 0.4323 41524TIP3 H289678 5.711 9.910 2.589 1.3388 0.7744 -0.5119 41525TIP3 OH289679 7.807 4.858 0.280 0.2853 -0.0281 -0.5288 41525TIP3 H189680 7.850 4.774 0.265 0.4570 0.0444 -0.4476 41525TIP3 H289681 7.767 4.849 0.367 -0.5508 -0.3783 -0.9375 41526TIP3 OH289682 2.661 2.652 11.648 0.1101 0.8532 0.0728 41526TIP3 H189683 2.647 2.647 11.742 -0.7531 1.4694 -0.0105 41526TIP3 H289684 2.731 2.590 11.630 -0.3764 0.0275 0.9905 41527TIP3 OH289685 2.829 9.482 4.073 0.0849 0.3218 0.4156 41527TIP3 H189686 2.915 9.474 4.033 -0.2129 -1.5180 0.0057 41527TIP3 H289687 2.846 9.507 4.164 1.3160 -2.8711 1.2053 41528TIP3 OH289688 4.620 10.503 10.400 0.0261 -0.5952 -0.3403 41528TIP3 H189689 4.711 10.477 10.415 0.2559 -0.0537 -0.7824 41528TIP3 H289690 4.594 10.548 10.480 0.0547 -0.9925 -0.1034 41529TIP3 OH289691 3.122 6.434 12.965 -0.4586 -0.0817 -0.4166 41529TIP3 H189692 3.077 6.364 12.917 -1.1443 1.1657 -1.6863 41529TIP3 H289693 3.197 6.456 12.910 1.2569 -1.5065 1.2344 41530TIP3 OH289694 8.842 7.720 12.821 -0.0769 -0.0308 0.3036 41530TIP3 H189695 8.811 7.639 12.861 -0.0939 0.4976 1.3894 41530TIP3 H289696 8.922 7.695 12.774 0.2713 -0.5543 1.1577 41531TIP3 OH289697 2.398 0.141 4.320 -0.4538 -0.1440 -0.3184 41531TIP3 H189698 2.321 0.091 4.292 -0.7553 -0.0447 0.3141 41531TIP3 H289699 2.451 0.150 4.241 -0.7845 -0.7649 -0.6193 41532TIP3 OH289700 4.397 8.836 13.597 0.0241 -0.0742 0.4297 41532TIP3 H189701 4.328 8.888 13.554 0.7333 1.1471 0.7307 41532TIP3 H289702 4.423 8.888 13.673 0.6414 -0.9655 0.8502 41533TIP3 OH289703 10.673 9.819 8.798 -0.0627 0.4888 -0.4757 41533TIP3 H189704 10.687 9.872 8.720 1.7572 -0.2085 -0.6808 41533TIP3 H289705 10.704 9.873 8.870 2.0385 -0.3135 -0.7129 41534TIP3 OH289706 6.743 2.001 11.134 -0.2134 -0.0427 0.0027 41534TIP3 H189707 6.791 2.002 11.217 1.5496 1.9620 -0.9453 41534TIP3 H289708 6.695 2.084 11.132 -2.2073 -1.1300 0.0280 41535TIP3 OH289709 11.757 7.657 5.318 0.3834 0.0862 0.0419 41535TIP3 H189710 11.787 7.686 5.404 -2.7142 0.6355 1.0331 41535TIP3 H289711 11.756 7.737 5.265 0.9091 0.0010 -0.1082 41536TIP3 OH289712 0.664 8.619 12.650 -0.0493 -0.0981 0.3340 41536TIP3 H189713 0.688 8.673 12.725 0.6246 0.0574 0.0192 41536TIP3 H289714 0.745 8.573 12.627 -0.4151 -0.6380 0.1019 41537TIP3 OH289715 3.628 4.077 12.474 0.1969 0.1733 -0.2790 41537TIP3 H189716 3.721 4.057 12.459 0.3081 1.5613 -1.7694 41537TIP3 H289717 3.593 3.999 12.517 1.7112 -0.9984 -1.0817 41538TIP3 OH289718 3.238 9.930 4.900 -0.1653 -0.0152 -0.4900 41538TIP3 H189719 3.315 9.875 4.882 0.5709 0.9130 -0.2747 41538TIP3 H289720 3.173 9.869 4.935 1.0233 -0.5826 0.8383 41539TIP3 OH289721 11.654 9.289 2.455 0.0262 -0.0141 -0.4440 41539TIP3 H189722 11.686 9.274 2.544 -2.0337 0.7980 0.4927 41539TIP3 H289723 11.612 9.207 2.430 0.0128 -0.0212 -0.3973 41540TIP3 OH289724 0.704 4.318 12.837 0.0349 0.2015 -0.4166 41540TIP3 H189725 0.682 4.226 12.825 1.1513 0.1867 -3.2137 41540TIP3 H289726 0.775 4.317 12.901 -0.1124 -0.8614 -0.2481 41541TIP3 OH289727 1.952 4.770 12.360 -0.0953 0.9537 -0.3466 41541TIP3 H189728 2.005 4.756 12.282 0.6173 0.1822 0.2540 41541TIP3 H289729 1.864 4.785 12.327 0.2347 0.8557 -1.3046 41542TIP3 OH289730 9.432 5.370 13.504 -0.1073 -0.6785 0.4937 41542TIP3 H189731 9.401 5.428 13.574 0.7665 0.9007 -0.3857 41542TIP3 H289732 9.476 5.298 13.551 -0.3778 -0.1534 1.5908 41543TIP3 OH289733 1.067 2.862 3.912 0.3523 0.0571 0.0531 41543TIP3 H189734 1.058 2.897 3.823 0.6310 1.3420 0.4985 41543TIP3 H289735 0.983 2.882 3.954 -0.1303 -1.3835 -0.1739 41544TIP3 OH289736 0.478 11.855 11.117 0.6049 0.3881 0.1755 41544TIP3 H189737 0.398 11.870 11.168 -0.0612 -0.5222 -0.5632 41544TIP3 H289738 0.548 11.851 11.183 -0.0945 0.2177 0.9231 41545TIP3 OH289739 5.558 1.966 4.318 0.5332 -0.1082 -0.0045 41545TIP3 H189740 5.580 1.953 4.226 -0.5009 1.4497 -0.5168 41545TIP3 H289741 5.494 2.037 4.318 0.0010 -0.5193 1.8758 41546TIP3 OH289742 5.044 6.126 3.452 0.1647 -0.3147 0.9696 41546TIP3 H189743 5.022 6.160 3.538 1.4014 2.6639 0.2493 41546TIP3 H289744 5.132 6.160 3.435 0.1012 -1.1264 -1.2949 41547TIP3 OH289745 0.084 3.260 10.385 -0.5795 -0.5292 -0.0900 41547TIP3 H189746 0.060 3.230 10.473 2.5237 -0.1823 1.0057 41547TIP3 H289747 0.004 3.298 10.350 -2.1205 -1.3691 2.2726 41548TIP3 OH289748 6.797 9.424 9.751 0.4333 -0.5793 0.5458 41548TIP3 H189749 6.800 9.414 9.846 -0.6146 -1.6400 0.5005 41548TIP3 H289750 6.826 9.513 9.734 -0.3567 -0.0282 1.9434 41549TIP3 OH289751 0.852 10.424 3.453 0.2744 0.0840 -0.5448 41549TIP3 H189752 0.832 10.356 3.518 -0.7391 -1.2752 -2.2165 41549TIP3 H289753 0.947 10.421 3.445 0.2807 -0.8592 -0.2797 41550TIP3 OH289754 4.032 10.622 11.954 -0.2189 0.0323 -0.0949 41550TIP3 H189755 4.021 10.577 11.870 -0.0160 -0.5914 0.2131 41550TIP3 H289756 3.943 10.649 11.978 -0.2708 0.2654 -0.5362 41551TIP3 OH289757 8.458 2.103 1.979 0.2502 0.4176 -0.1170 41551TIP3 H189758 8.451 2.191 1.942 0.9634 0.2687 -0.6251 41551TIP3 H289759 8.544 2.101 2.020 0.5213 -0.2622 -0.7102 41552TIP3 OH289760 10.963 1.352 9.594 0.2306 -0.3443 -0.5166 41552TIP3 H189761 11.031 1.293 9.625 -0.0259 0.3581 1.5556 41552TIP3 H289762 11.002 1.398 9.519 0.9031 -2.0959 -1.2822 41553TIP3 OH289763 4.351 3.825 3.713 -0.2384 -0.2970 0.0257 41553TIP3 H189764 4.274 3.882 3.718 -0.0864 0.0375 -1.1814 41553TIP3 H289765 4.341 3.778 3.631 1.1916 0.2548 -0.4873 41554TIP3 OH289766 10.689 5.889 14.202 -0.2995 0.3536 0.1067 41554TIP3 H189767 10.784 5.896 14.215 -0.2359 0.0578 -0.1827 41554TIP3 H289768 10.668 5.961 14.142 -0.0117 -0.4632 -1.0183 41555TIP3 OH289769 4.994 8.513 11.398 -0.2376 0.3179 0.4821 41555TIP3 H189770 4.974 8.485 11.488 -0.0563 -0.3558 0.3152 41555TIP3 H289771 5.014 8.606 11.406 -0.0772 0.2299 1.1691 41556TIP3 OH289772 3.801 10.711 1.726 -0.2264 -0.5627 0.2663 41556TIP3 H189773 3.789 10.627 1.681 2.1284 -0.8150 -0.0263 41556TIP3 H289774 3.857 10.762 1.668 -3.7179 2.3966 -0.8590 41557TIP3 OH289775 2.998 12.256 2.982 0.2873 0.2968 0.5631 41557TIP3 H189776 2.922 0.047 2.957 0.6318 1.7275 2.2756 41557TIP3 H289777 2.974 12.219 3.068 0.1606 -2.2112 -0.4561 41558TIP3 OH289778 0.494 8.818 2.387 0.4835 0.6317 0.3064 41558TIP3 H189779 0.529 8.785 2.304 -2.1288 0.1781 -0.7003 41558TIP3 H289780 0.475 8.740 2.438 -0.9079 0.7349 -0.0073 41559TIP3 OH289781 9.259 5.839 14.125 0.4034 0.7951 -0.0563 41559TIP3 H189782 9.311 5.919 14.134 -0.8871 1.7603 -0.7702 41559TIP3 H289783 9.207 5.835 14.205 0.3564 0.7610 -0.0885 41560TIP3 OH289784 6.985 8.071 3.600 -0.5713 0.3381 0.0784 41560TIP3 H189785 7.043 8.074 3.676 -0.2498 1.4136 -0.1863 41560TIP3 H289786 6.915 8.134 3.622 -0.7788 0.2305 -0.2759 41561TIP3 OH289787 0.532 5.287 12.388 -0.3550 -0.4636 0.2666 41561TIP3 H189788 0.506 5.297 12.296 -1.3535 -1.1397 0.4678 41561TIP3 H289789 0.622 5.256 12.384 0.0016 0.5992 -0.4624 41562TIP3 OH289790 6.058 4.583 0.275 0.0963 0.6177 0.4832 41562TIP3 H189791 6.096 4.620 0.196 1.1628 0.5344 0.9461 41562TIP3 H289792 5.993 4.521 0.244 -1.1980 2.2858 -0.3232 41563TIP3 OH289793 11.935 3.295 10.766 0.2033 0.4019 -0.3516 41563TIP3 H189794 11.925 3.338 10.851 -0.3611 2.3387 -1.3488 41563TIP3 H289795 11.853 3.313 10.720 0.7657 -0.0250 -1.5764 41564TIP3 OH289796 5.504 8.040 0.719 -0.3276 -0.0315 0.2144 41564TIP3 H189797 5.545 8.027 0.634 -0.3725 1.6233 -0.1082 41564TIP3 H289798 5.458 8.124 0.711 -0.7055 -0.0569 1.7228 41565TIP3 OH289799 3.194 10.155 13.463 0.1774 0.8543 0.1703 41565TIP3 H189800 3.124 10.184 13.404 -3.0567 -0.6880 2.9068 41565TIP3 H289801 3.172 10.195 13.547 2.4668 0.0359 1.2396 41566TIP3 OH289802 3.840 4.744 13.750 0.0287 -0.0677 -0.2641 41566TIP3 H189803 3.748 4.759 13.773 0.3983 0.6261 0.8157 41566TIP3 H289804 3.838 4.662 13.700 -1.3645 0.7421 -1.6788 41567TIP3 OH289805 7.724 5.543 11.362 0.3422 -0.3345 -0.3293 41567TIP3 H189806 7.708 5.634 11.386 1.6108 0.0277 -0.7636 41567TIP3 H289807 7.654 5.521 11.301 -0.0436 0.3106 -0.1285 41568TIP3 OH289808 10.168 2.161 3.115 -0.0303 0.1848 0.1045 41568TIP3 H189809 10.237 2.102 3.084 -0.7261 -0.0106 -1.0966 41568TIP3 H289810 10.196 2.185 3.204 0.2099 -2.0482 0.6944 41569TIP3 OH289811 0.619 7.605 3.551 0.1335 0.0328 -0.4894 41569TIP3 H189812 0.670 7.539 3.504 -1.6459 -2.0088 0.2826 41569TIP3 H289813 0.674 7.628 3.626 0.3337 -1.4235 -0.1590 41570TIP3 OH289814 4.240 9.444 2.780 0.1636 -0.0006 0.6072 41570TIP3 H189815 4.221 9.445 2.687 0.9483 0.5634 0.4368 41570TIP3 H289816 4.316 9.386 2.788 -0.3267 -0.5973 0.9897 41571TIP3 OH289817 5.073 0.571 10.310 -0.2412 -0.6144 -0.2505 41571TIP3 H189818 5.164 0.541 10.300 0.0274 0.4656 -1.2655 41571TIP3 H289819 5.026 0.527 10.239 -0.4719 -0.9575 0.1074 41572TIP3 OH289820 5.018 9.922 12.087 0.3388 -0.2771 0.2838 41572TIP3 H189821 5.081 9.928 12.159 -0.8136 2.5141 1.1789 41572TIP3 H289822 5.027 10.005 12.040 -1.7452 -0.3356 -0.3263 41573TIP3 OH289823 6.216 6.545 2.817 -0.3907 0.0018 0.6253 41573TIP3 H189824 6.293 6.518 2.868 0.6451 2.2967 0.4238 41573TIP3 H289825 6.253 6.596 2.744 -1.9055 -2.0676 -1.7487 41574TIP3 OH289826 7.230 9.264 9.609 0.8135 -0.0644 -0.8896 41574TIP3 H189827 7.168 9.197 9.578 -0.4272 1.0058 -0.8124 41574TIP3 H289828 7.204 9.280 9.699 1.6132 -0.0274 -0.6619 41575TIP3 OH289829 7.198 1.927 9.544 0.1545 0.6996 -0.4885 41575TIP3 H189830 7.212 2.017 9.574 0.1499 0.3966 0.4565 41575TIP3 H289831 7.276 1.907 9.492 1.5191 0.3222 1.5870 41576TIP3 OH289832 3.846 7.596 9.117 0.7695 -0.5542 -0.1692 41576TIP3 H189833 3.804 7.583 9.032 1.0737 -1.8244 -0.1486 41576TIP3 H289834 3.774 7.619 9.176 0.5380 0.2046 -0.7228 41577TIP3 OH289835 2.338 8.634 13.068 0.4101 -0.4359 0.1448 41577TIP3 H189836 2.390 8.709 13.038 1.7010 -1.4429 -0.2001 41577TIP3 H289837 2.290 8.667 13.144 -0.9105 1.4197 -1.3636 41578TIP3 OH289838 9.439 2.210 2.262 0.3341 -0.2110 -0.7259 41578TIP3 H189839 9.437 2.139 2.198 -0.7781 -0.8784 0.0328 41578TIP3 H289840 9.482 2.173 2.339 0.3572 0.1519 -0.5598 41579TIP3 OH289841 3.266 6.043 7.072 0.5800 -0.8810 0.1185 41579TIP3 H189842 3.307 6.129 7.081 -0.5766 -0.3001 0.0277 41579TIP3 H289843 3.335 5.981 7.093 1.2445 0.0940 0.8962 41580TIP3 OH289844 2.226 6.012 13.087 -0.7736 0.0393 -0.4310 41580TIP3 H189845 2.170 5.936 13.076 0.0180 -0.5718 -0.3329 41580TIP3 H289846 2.182 6.082 13.039 -1.1970 -0.6325 -1.0300 41581TIP3 OH289847 4.192 2.009 9.906 -0.4292 0.4516 0.2443 41581TIP3 H189848 4.128 1.951 9.864 -0.6015 0.0958 0.9855 41581TIP3 H289849 4.236 2.052 9.833 -0.6495 -0.2312 -0.3058 41582TIP3 OH289850 1.316 7.177 0.802 -0.8306 -0.0612 0.7568 41582TIP3 H189851 1.337 7.191 0.895 -1.6960 0.4684 0.8923 41582TIP3 H289852 1.228 7.139 0.803 0.2799 -2.8923 0.2520 41583TIP3 OH289853 0.789 5.425 13.694 -0.0078 -0.4015 0.3544 41583TIP3 H189854 0.826 5.340 13.715 -0.1914 -0.4897 0.3279 41583TIP3 H289855 0.694 5.414 13.706 -0.4079 -1.1071 -2.6079 41584TIP3 OH289856 11.367 8.726 1.667 0.5494 -0.0053 -0.7049 41584TIP3 H189857 11.344 8.797 1.727 -0.0549 0.4838 -1.4972 41584TIP3 H289858 11.455 8.748 1.636 0.9882 -0.4139 0.2055 41585TIP3 OH289859 2.917 1.893 4.132 -0.3906 -0.0656 0.1238 41585TIP3 H189860 2.997 1.922 4.176 -1.2216 -1.2738 2.6278 41585TIP3 H289861 2.849 1.952 4.166 -1.6098 -2.9044 3.1844 41586TIP3 OH289862 9.642 6.773 13.431 -0.1192 0.4088 0.5888 41586TIP3 H189863 9.674 6.859 13.458 1.7914 -0.0152 -0.1880 41586TIP3 H289864 9.643 6.775 13.335 2.0646 -1.1634 0.5145 41587TIP3 OH289865 10.601 8.719 12.653 -0.5019 0.2381 0.4750 41587TIP3 H189866 10.532 8.655 12.636 -1.2685 1.2666 -0.4351 41587TIP3 H289867 10.682 8.668 12.647 -1.0375 -0.5224 -1.0473 41588TIP3 OH289868 9.843 6.940 4.342 0.2007 -0.0830 -0.0980 41588TIP3 H189869 9.761 6.892 4.328 -1.2060 1.8269 1.0406 41588TIP3 H289870 9.909 6.889 4.295 -1.6025 -1.7641 -0.9675 41589TIP3 OH289871 5.343 2.577 13.353 -0.2411 -0.0025 0.2513 41589TIP3 H189872 5.346 2.672 13.363 0.1997 -0.1270 1.4773 41589TIP3 H289873 5.262 2.551 13.397 0.1081 -0.2793 0.7332 41590TIP3 OH289874 4.954 10.716 3.408 0.9321 0.8432 0.3524 41590TIP3 H189875 4.859 10.704 3.401 1.1011 0.1288 -1.0866 41590TIP3 H289876 4.966 10.760 3.492 -0.4887 -1.0785 1.6470 41591TIP3 OH289877 11.649 12.161 11.572 -0.3093 -0.1808 -0.0476 41591TIP3 H189878 11.744 12.165 11.572 -0.3332 0.5027 -0.2433 41591TIP3 H289879 11.621 12.240 11.618 -0.7893 -0.2467 -0.2150 41592TIP3 OH289880 1.623 9.114 11.514 0.7245 -0.1233 0.1890 41592TIP3 H189881 1.652 9.035 11.468 0.5959 0.4356 -0.8926 41592TIP3 H289882 1.637 9.184 11.451 -0.2350 0.5618 0.7136 41593TIP3 OH289883 4.831 1.349 1.774 0.0770 0.0586 0.5826 41593TIP3 H189884 4.886 1.419 1.738 -0.3088 -0.0012 -0.1453 41593TIP3 H289885 4.864 1.336 1.863 -0.1477 1.4666 0.8909 41594TIP3 OH289886 8.907 8.325 1.994 0.9719 -0.0403 -0.5136 41594TIP3 H189887 8.932 8.233 1.998 2.6769 0.4222 0.4661 41594TIP3 H289888 8.812 8.324 1.984 0.6772 -1.9468 1.6119 41595TIP3 OH289889 2.273 4.983 11.420 -0.6176 -0.0834 0.0854 41595TIP3 H189890 2.243 5.009 11.507 -2.0259 -0.0461 -0.3700 41595TIP3 H289891 2.236 4.895 11.408 -1.7488 0.5093 -1.0382 41596TIP3 OH289892 1.622 11.799 12.900 -0.3399 0.3369 -0.3562 41596TIP3 H189893 1.529 11.780 12.903 -0.0691 -1.1307 2.3769 41596TIP3 H289894 1.630 11.888 12.935 -0.6589 0.1062 0.3183 41597TIP3 OH289895 3.327 4.654 12.658 -0.0917 -0.0932 0.1778 41597TIP3 H189896 3.310 4.604 12.578 0.2820 1.4060 -0.8827 41597TIP3 H289897 3.420 4.677 12.651 -0.5158 1.7060 0.0323 41598TIP3 OH289898 9.224 7.712 2.107 -0.4196 0.5151 0.0878 41598TIP3 H189899 9.301 7.682 2.155 -1.2402 -1.2302 0.3895 41598TIP3 H289900 9.170 7.755 2.173 0.0960 1.3880 -0.0446 41599TIP3 OH289901 9.156 1.554 10.046 0.5496 -0.4092 0.2103 41599TIP3 H189902 9.103 1.477 10.025 -0.1614 0.2325 -0.3922 41599TIP3 H289903 9.111 1.594 10.120 1.3069 -0.9332 0.9791 41600TIP3 OH289904 9.255 7.080 11.840 0.0973 -0.0335 -0.0918 41600TIP3 H189905 9.341 7.045 11.861 2.0319 3.4578 -1.2376 41600TIP3 H289906 9.234 7.044 11.754 1.9981 1.4028 -1.2329 41601TIP3 OH289907 5.937 9.952 13.093 0.1090 -0.2898 0.2248 41601TIP3 H189908 5.987 10.031 13.115 -0.6353 -0.1774 1.5731 41601TIP3 H289909 5.983 9.916 13.017 1.6025 0.3985 0.7613 41602TIP3 OH289910 3.346 5.934 13.764 -0.1929 -0.1460 -0.1792 41602TIP3 H189911 3.283 5.911 13.695 -0.3095 -1.2716 0.2971 41602TIP3 H289912 3.421 5.969 13.716 0.2776 -2.1408 -0.9906 41603TIP3 OH289913 5.943 10.725 13.910 0.4472 0.1087 0.5662 41603TIP3 H189914 5.980 10.771 13.985 0.5523 -0.1360 0.6665 41603TIP3 H289915 5.966 10.779 13.835 -0.1751 0.6648 0.7669 41604TIP3 OH289916 2.863 10.394 13.847 -0.2178 0.4279 0.3659 41604TIP3 H189917 2.895 10.470 13.799 0.7793 0.1466 0.5594 41604TIP3 H289918 2.770 10.411 13.860 -0.3268 0.9347 -0.8699 41605TIP3 OH289919 3.827 11.296 0.132 0.3140 -0.4197 0.0285 41605TIP3 H189920 3.828 11.236 0.057 -0.1337 -1.9308 1.1765 41605TIP3 H289921 3.918 11.297 0.163 0.7904 1.2288 -1.2455 41606TIP3 OH289922 8.757 0.811 9.197 -0.4259 0.1876 -0.0457 41606TIP3 H189923 8.817 0.773 9.262 -0.0922 1.5784 0.4996 41606TIP3 H289924 8.756 0.905 9.218 -0.7015 0.5887 -1.7487 41607TIP3 OH289925 11.279 2.691 0.706 0.3830 0.3642 0.6628 41607TIP3 H189926 11.324 2.701 0.789 0.3174 -0.7447 0.8431 41607TIP3 H289927 11.198 2.644 0.728 1.2244 -1.6250 -0.2527 41608TIP3 OH289928 2.704 8.415 1.616 0.1444 0.2211 -0.4956 41608TIP3 H189929 2.750 8.445 1.694 0.9555 2.4046 -1.7318 41608TIP3 H289930 2.613 8.407 1.644 0.3831 1.1751 0.6457 41609TIP3 OH289931 1.555 5.752 1.873 -0.1336 0.3379 1.3032 41609TIP3 H189932 1.510 5.768 1.790 0.3570 -0.8591 0.7791 41609TIP3 H289933 1.490 5.773 1.940 -1.1824 -0.4630 0.5798 41610TIP3 OH289934 6.871 1.304 0.956 0.2813 -0.3042 -0.3159 41610TIP3 H189935 6.822 1.379 0.924 -0.2587 -0.3430 0.3890 41610TIP3 H289936 6.811 1.260 1.016 1.2950 -0.1329 0.8637 41611TIP3 OH289937 5.861 2.119 5.213 -0.3476 -0.3787 0.2156 41611TIP3 H189938 5.908 2.036 5.214 -0.6856 -0.5638 1.6056 41611TIP3 H289939 5.797 2.109 5.142 1.2918 -0.3144 -1.3561 41612TIP3 OH289940 1.038 5.060 14.116 -0.3068 0.4730 0.4270 41612TIP3 H189941 1.129 5.037 14.132 -0.2254 -0.0687 -0.7216 41612TIP3 H289942 1.011 5.108 14.195 1.4891 2.2666 0.0486 41613TIP3 OH289943 11.687 6.938 0.059 0.0563 -0.6232 0.2209 41613TIP3 H189944 11.600 6.978 0.061 0.1781 -0.0749 -2.4916 41613TIP3 H289945 11.746 7.006 0.094 -0.2667 0.0294 -0.4873 41614TIP3 OH289946 4.466 9.196 11.844 0.2228 -0.2791 0.1196 41614TIP3 H189947 4.533 9.202 11.775 -0.6574 0.4161 -0.7077 41614TIP3 H289948 4.516 9.195 11.926 1.2634 -0.3336 -0.4925 41615TIP3 OH289949 3.919 3.658 2.919 -0.2392 -0.3918 0.3806 41615TIP3 H189950 3.908 3.581 2.976 -0.0422 0.9511 2.3121 41615TIP3 H289951 4.013 3.661 2.902 -0.1803 -0.2868 0.7225 41616TIP3 OH289952 0.752 4.101 9.781 0.5149 -0.6471 -0.7230 41616TIP3 H189953 0.800 4.154 9.717 1.5651 -1.4342 -0.6160 41616TIP3 H289954 0.665 4.089 9.743 0.2988 0.9759 -0.8364 41617TIP3 OH289955 3.830 5.566 9.866 0.2831 0.1489 -0.3585 41617TIP3 H189956 3.906 5.508 9.870 -0.3881 -0.7696 -0.6102 41617TIP3 H289957 3.841 5.615 9.784 -0.4933 -1.5599 -1.5283 41618TIP3 OH289958 5.167 4.739 5.123 0.4441 0.5414 -0.6608 41618TIP3 H189959 5.207 4.684 5.191 1.2847 0.2845 -1.3519 41618TIP3 H289960 5.130 4.813 5.172 -0.6446 -0.5737 0.2799 41619TIP3 OH289961 6.166 3.406 3.115 -0.3161 0.0910 0.1559 41619TIP3 H189962 6.164 3.421 3.020 -0.2353 -2.5673 -0.3457 41619TIP3 H289963 6.258 3.409 3.138 -0.3663 1.2084 0.2739 41620TIP3 OH289964 8.276 11.058 12.624 0.2607 0.1614 -0.5845 41620TIP3 H189965 8.334 11.084 12.696 -1.0549 -2.2336 1.5354 41620TIP3 H289966 8.320 10.984 12.583 -1.0124 -1.4720 0.8400 41621TIP3 OH289967 9.331 1.702 9.932 -0.3493 0.0837 -0.4191 41621TIP3 H189968 9.402 1.643 9.905 0.1138 -0.1766 1.2914 41621TIP3 H289969 9.258 1.644 9.954 0.0178 0.1437 1.0095 41622TIP3 OH289970 9.863 0.944 1.115 -0.0810 0.4721 -0.4928 41622TIP3 H189971 9.802 1.012 1.144 -1.0573 -0.7698 0.4391 41622TIP3 H289972 9.924 0.933 1.188 0.0478 0.3174 -0.6226 41623TIP3 OH289973 11.751 8.625 13.164 -0.3078 0.5570 -0.2559 41623TIP3 H189974 11.717 8.617 13.254 -0.4772 1.1713 -0.2614 41623TIP3 H289975 11.817 8.694 13.170 -2.3286 2.7187 -1.1355 41624TIP3 OH289976 1.593 10.097 3.087 -0.5367 0.4725 0.0843 41624TIP3 H189977 1.514 10.044 3.080 0.4083 -0.8836 -0.6659 41624TIP3 H289978 1.586 10.160 3.015 -0.6814 0.0357 -0.2814 41625TIP3 OH289979 6.094 4.853 3.558 -0.0252 -0.1867 -0.2480 41625TIP3 H189980 6.122 4.768 3.592 -1.0945 -0.7688 -0.7480 41625TIP3 H289981 6.128 4.917 3.620 0.8894 -0.9704 0.0798 41626TIP3 OH289982 7.938 2.576 1.708 0.0986 -0.0219 -0.2718 41626TIP3 H189983 7.857 2.589 1.657 1.1299 0.9565 -1.7772 41626TIP3 H289984 8.000 2.539 1.645 1.1201 0.2051 0.5724 41627TIP3 OH289985 1.368 5.799 3.275 -0.0594 -0.0560 -0.5579 41627TIP3 H189986 1.366 5.889 3.244 -1.1509 -0.4531 -1.7580 41627TIP3 H289987 1.461 5.778 3.282 0.2074 1.2613 0.0716 41628TIP3 OH289988 1.992 11.072 5.709 0.0793 0.3693 -0.0864 41628TIP3 H189989 2.020 11.012 5.779 -0.7526 0.6250 0.4791 41628TIP3 H289990 2.052 11.146 5.717 1.4066 -0.5321 -1.0744 41629TIP3 OH289991 6.517 8.410 12.315 -0.7074 0.8477 0.0358 41629TIP3 H189992 6.484 8.321 12.326 0.9483 0.0950 -0.7599 41629TIP3 H289993 6.613 8.401 12.317 -0.4533 2.3124 -2.1083 41630TIP3 OH289994 7.170 10.697 1.945 -0.7053 0.3017 -0.3983 41630TIP3 H189995 7.243 10.706 2.007 -1.6892 0.4408 0.7817 41630TIP3 H289996 7.173 10.605 1.918 0.3015 0.4625 -0.8969 41631TIP3 OH289997 10.997 10.295 14.127 0.9431 -0.5979 0.4090 41631TIP3 H189998 11.034 10.318 14.041 -0.2854 2.6941 0.6135 41631TIP3 H289999 11.072 10.299 14.186 1.0232 2.7333 0.2838 41632TIP3 OH290000 10.454 2.699 3.820 0.5543 0.0777 -0.1402 41632TIP3 H190001 10.491 2.706 3.732 0.2450 -1.3101 -0.4119 41632TIP3 H290002 10.366 2.736 3.811 0.1556 -0.9377 -0.6922 41633TIP3 OH290003 11.538 3.735 12.599 -0.1628 0.0814 0.4675 41633TIP3 H190004 11.484 3.811 12.619 -0.8079 0.3230 -1.9097 41633TIP3 H290005 11.513 3.710 12.510 0.7507 -2.3172 0.7991 41634TIP3 OH290006 9.952 10.558 1.246 -0.2467 -0.3023 0.0605 41634TIP3 H190007 9.901 10.606 1.311 -0.1617 1.8429 -1.3481 41634TIP3 H290008 9.890 10.541 1.175 0.2290 -0.4695 -0.3210 41635TIP3 OH290009 10.806 6.772 0.814 0.2383 -0.2567 -0.3176 41635TIP3 H190010 10.833 6.692 0.859 -0.0724 -0.0549 0.2324 41635TIP3 H290011 10.847 6.843 0.864 0.7379 -0.0812 -0.9626 41636TIP3 OH290012 5.947 2.724 13.322 -0.1799 0.1706 0.3556 41636TIP3 H190013 6.034 2.722 13.281 -0.0647 0.5477 0.5796 41636TIP3 H290014 5.964 2.718 13.416 -0.4793 -1.4004 0.3249 41637TIP3 OH290015 7.548 3.270 13.692 -0.1022 0.0580 0.2377 41637TIP3 H190016 7.548 3.239 13.782 1.6143 -2.5312 -0.5370 41637TIP3 H290017 7.476 3.333 13.688 -2.0768 -1.8108 2.7193 41638TIP3 OH290018 10.635 4.958 2.664 -0.0087 -0.0147 -0.0387 41638TIP3 H190019 10.625 4.967 2.569 0.2440 0.0854 -0.0583 41638TIP3 H290020 10.729 4.942 2.676 -0.4500 -3.2336 -0.0682 41639TIP3 OH290021 11.603 11.565 10.739 -0.1600 -0.1431 0.2639 41639TIP3 H190022 11.581 11.490 10.683 -1.1973 1.3520 -1.4298 41639TIP3 H290023 11.685 11.540 10.782 1.3378 -0.9156 -2.8235 41640TIP3 OH290024 0.615 4.107 4.727 0.4815 0.5769 0.6005 41640TIP3 H190025 0.565 4.057 4.791 0.1427 1.9270 1.4366 41640TIP3 H290026 0.559 4.107 4.649 0.0553 0.4402 0.8984 41641TIP3 OH290027 1.534 4.539 1.107 -0.0052 -0.1182 0.1448 41641TIP3 H190028 1.554 4.612 1.049 0.1051 -0.2521 0.0144 41641TIP3 H290029 1.439 4.535 1.109 -0.0108 0.1254 0.2710 41642TIP3 OH290030 3.130 2.533 9.534 0.1630 -0.0172 -0.3389 41642TIP3 H190031 3.177 2.492 9.461 -0.6442 0.9034 -1.4119 41642TIP3 H290032 3.111 2.622 9.503 -0.1694 0.4068 1.0242 41643TIP3 OH290033 7.240 7.529 2.712 -0.0629 0.5242 0.4124 41643TIP3 H190034 7.185 7.588 2.661 0.3722 1.0915 0.5901 41643TIP3 H290035 7.328 7.565 2.704 0.5246 -1.0294 -0.8718 41644TIP3 OH290036 5.448 9.861 13.156 0.1746 -0.1055 -0.1486 41644TIP3 H190037 5.385 9.868 13.085 -2.3672 0.3306 1.9677 41644TIP3 H290038 5.486 9.949 13.164 -0.2207 0.0894 -0.3910 41645TIP3 OH290039 0.496 11.291 0.375 0.5459 -0.0957 -0.0823 41645TIP3 H190040 0.529 11.373 0.338 1.4258 -0.2508 0.3162 41645TIP3 H290041 0.449 11.317 0.454 1.1591 0.0070 0.2590 41646TIP3 OH290042 0.678 2.117 12.079 -0.2809 -0.0075 -0.2916 41646TIP3 H190043 0.735 2.048 12.044 -0.2867 -0.0184 -0.2799 41646TIP3 H290044 0.731 2.196 12.075 -0.4442 0.0785 -0.7569 41647TIP3 OH290045 7.139 10.923 4.369 -0.1701 0.3082 -0.5234 41647TIP3 H190046 7.224 10.964 4.390 0.1048 -0.1809 -0.6611 41647TIP3 H290047 7.137 10.845 4.424 -0.2948 0.0354 -0.9166 41648TIP3 OH290048 3.787 9.239 2.091 0.3926 0.5460 0.7812 41648TIP3 H190049 3.829 9.314 2.132 1.9007 0.2318 -0.1304 41648TIP3 H290050 3.738 9.275 2.017 -0.3980 0.8241 1.4219 41649TIP3 OH290051 11.177 11.963 1.724 0.0099 0.4340 0.3986 41649TIP3 H190052 11.107 12.027 1.710 0.0510 0.7324 1.4778 41649TIP3 H290053 11.225 11.996 1.799 -0.5590 -1.3592 1.6183 41650TIP3 OH290054 2.853 0.920 1.911 0.2210 -0.1729 0.2400 41650TIP3 H190055 2.808 0.993 1.868 1.8157 1.3868 1.0707 41650TIP3 H290056 2.826 0.926 2.002 0.2075 -0.7528 0.2747 41651TIP3 OH290057 4.648 8.278 5.047 -0.1005 -0.5968 -0.1882 41651TIP3 H190058 4.582 8.279 4.978 1.6187 -1.0026 -1.9302 41651TIP3 H290059 4.611 8.221 5.115 -2.2461 0.5680 -0.2839 41652TIP3 OH290060 8.240 12.112 9.576 0.2687 0.2943 -0.1737 41652TIP3 H190061 8.328 12.074 9.580 0.8073 1.4433 4.0401 41652TIP3 H290062 8.248 12.194 9.625 -3.2020 0.3222 0.5874 41653TIP3 OH290063 10.720 11.589 5.559 0.2442 -0.0150 -0.1863 41653TIP3 H190064 10.676 11.504 5.558 0.9340 -0.3797 -0.5097 41653TIP3 H290065 10.651 11.652 5.540 0.1441 -0.7193 -2.3872 41654TIP3 OH290066 9.797 8.179 2.983 0.4485 0.0567 0.3074 41654TIP3 H190067 9.706 8.187 3.012 0.1694 -1.7617 0.0073 41654TIP3 H290068 9.795 8.115 2.912 1.7024 1.4378 -1.0814 41655TIP3 OH290069 10.369 9.328 10.334 -0.0080 -0.2118 0.2724 41655TIP3 H190070 10.440 9.266 10.317 0.3620 0.3396 -0.2148 41655TIP3 H290071 10.391 9.405 10.281 0.7894 1.2714 2.6039 41656TIP3 OH290072 9.522 10.781 4.534 0.2017 -0.3156 -0.1814 41656TIP3 H190073 9.555 10.746 4.451 1.6651 -0.8504 0.5915 41656TIP3 H290074 9.589 10.758 4.599 -1.4595 -0.9705 1.3960 41657TIP3 OH290075 5.375 10.013 13.418 0.0498 0.4388 -0.4072 41657TIP3 H190076 5.392 9.989 13.327 1.8593 0.6659 -0.1652 41657TIP3 H290077 5.461 10.010 13.461 -0.2378 3.1664 0.6178 41658TIP3 OH290078 7.260 4.678 13.393 -1.0163 -0.4987 0.2162 41658TIP3 H190079 7.335 4.646 13.443 -2.2679 0.1722 2.6948 41658TIP3 H290080 7.282 4.768 13.370 0.5617 -1.4874 -2.7266 41659TIP3 OH290081 11.045 9.141 12.448 -0.6985 -0.1346 0.0967 41659TIP3 H190082 11.024 9.162 12.539 1.1402 0.5872 0.3984 41659TIP3 H290083 11.141 9.138 12.446 -0.6916 0.3376 -1.9215 41660TIP3 OH290084 8.950 3.857 3.045 -0.1920 -0.4120 -0.2042 41660TIP3 H190085 8.972 3.936 2.996 -0.0762 -1.3218 -1.6642 41660TIP3 H290086 8.856 3.864 3.062 0.2575 1.3252 2.1195 41661TIP3 OH290087 4.182 2.178 8.637 0.4091 -0.2495 0.1105 41661TIP3 H190088 4.131 2.162 8.558 -1.4577 0.0465 1.1978 41661TIP3 H290089 4.168 2.271 8.656 -0.2164 -0.5895 1.4547 41662TIP3 OH290090 5.087 7.576 2.780 0.1254 0.6816 0.3007 41662TIP3 H190091 5.032 7.563 2.703 0.3728 -0.2950 0.2787 41662TIP3 H290092 5.027 7.563 2.854 0.2419 -0.0877 0.2736 41663TIP3 OH290093 7.550 6.943 13.064 -0.2313 -0.4391 -0.0637 41663TIP3 H190094 7.623 6.996 13.035 -0.8018 0.7810 0.6567 41663TIP3 H290095 7.585 6.854 13.070 1.0143 0.0255 -0.3164 41664TIP3 OH290096 10.694 3.480 12.896 -0.4042 0.0246 0.5848 41664TIP3 H190097 10.729 3.405 12.848 0.6126 0.3530 0.7919 41664TIP3 H290098 10.711 3.459 12.988 -0.9098 0.1200 0.7040 41665TIP3 OH290099 11.180 0.707 0.789 0.1740 -0.1207 0.0323 41665TIP3 H190100 11.239 0.777 0.760 -0.1871 -0.5306 -1.8256 41665TIP3 H290101 11.236 0.647 0.839 0.3963 1.6673 2.0822 41666TIP3 OH290102 11.590 3.283 13.945 -0.3964 0.0922 -0.4448 41666TIP3 H190103 11.573 3.301 14.037 0.4385 -0.7351 -0.1083 41666TIP3 H290104 11.508 3.304 13.901 -0.2487 2.2788 0.2073 41667TIP3 OH290105 1.588 12.017 0.059 -0.6139 0.0108 -0.0053 41667TIP3 H190106 1.499 11.997 0.087 -1.3960 1.6311 -1.1841 41667TIP3 H290107 1.588 11.999 14.198 0.0205 0.9153 -0.1879 41668TIP3 OH290108 10.700 7.174 11.520 -0.6767 -0.3083 -0.1606 41668TIP3 H190109 10.733 7.163 11.609 -0.4129 -2.6637 -0.4976 41668TIP3 H290110 10.643 7.098 11.505 -1.2429 0.3841 -1.7801 41669TIP3 OH290111 10.923 10.881 9.620 -0.0258 -0.1140 -0.9068 41669TIP3 H190112 10.967 10.903 9.538 0.9589 0.3991 -0.2670 41669TIP3 H290113 10.979 10.816 9.661 -2.0193 -2.6425 -1.9504 41670TIP3 OH290114 9.482 7.722 3.262 0.3558 0.1152 -0.2249 41670TIP3 H190115 9.473 7.628 3.249 0.3630 0.4392 -3.1884 41670TIP3 H290116 9.576 7.736 3.274 0.6081 -0.1033 -1.7619 41671TIP3 OH290117 6.220 11.119 0.967 0.2673 0.3225 0.5020 41671TIP3 H190118 6.201 11.046 0.909 -0.5992 2.5305 -2.1855 41671TIP3 H290119 6.303 11.155 0.935 0.8425 0.3953 1.9775 41672TIP3 OH290120 8.232 7.737 12.349 0.1120 -0.3781 -0.3820 41672TIP3 H190121 8.267 7.651 12.327 0.6614 -0.4369 0.6958 41672TIP3 H290122 8.299 7.799 12.320 1.2728 -0.4995 1.8524 41673TIP3 OH290123 5.803 5.483 13.048 -0.0564 0.1484 0.6851 41673TIP3 H190124 5.830 5.408 12.994 -1.8598 -1.0964 1.3933 41673TIP3 H290125 5.815 5.559 12.991 0.0856 -0.8765 -0.7185 41674TIP3 OH290126 6.547 0.711 13.570 0.3378 0.2700 -0.3853 41674TIP3 H190127 6.469 0.738 13.620 0.5077 -1.1132 0.6683 41674TIP3 H290128 6.606 0.786 13.576 -0.3984 0.8385 -0.0832 41675TIP3 OH290129 7.288 1.799 1.882 -0.0223 -0.1963 -0.0672 41675TIP3 H190130 7.296 1.716 1.834 -0.9133 0.1945 -0.9328 41675TIP3 H290131 7.351 1.792 1.953 0.8673 -1.0753 -0.9111 41676TIP3 OH290132 2.073 6.956 10.931 -0.1602 -0.3269 0.5361 41676TIP3 H190133 2.108 6.873 10.899 0.4488 -0.5000 1.6094 41676TIP3 H290134 2.140 7.021 10.907 -0.1089 -0.3228 0.6891 41677TIP3 OH290135 2.379 3.018 4.933 -0.0073 -0.2833 -0.1856 41677TIP3 H190136 2.397 3.078 5.006 -1.8144 -0.5702 0.5526 41677TIP3 H290137 2.311 2.960 4.966 1.1180 -2.2508 -1.1664 41678TIP3 OH290138 6.373 10.780 0.017 -0.0654 0.5019 -0.5805 41678TIP3 H190139 6.466 10.785 0.039 0.0081 0.6019 -0.9066 41678TIP3 H290140 6.345 10.871 0.009 0.2616 0.4786 -2.3427 41679TIP3 OH290141 8.279 8.252 11.836 -0.6081 0.1078 0.2341 41679TIP3 H190142 8.209 8.192 11.858 -0.9716 0.3989 -0.1093 41679TIP3 H290143 8.281 8.254 11.740 -0.1575 0.1327 0.2375 41680TIP3 OH290144 3.405 9.124 10.978 -0.4627 0.0865 0.1194 41680TIP3 H190145 3.461 9.189 10.936 -1.1009 0.7382 0.2594 41680TIP3 H290146 3.361 9.080 10.905 -0.3241 0.0731 0.0423 41681TIP3 OH290147 10.257 3.411 12.858 -0.3422 -0.1000 0.3209 41681TIP3 H190148 10.348 3.413 12.887 -1.0001 0.1639 2.5605 41681TIP3 H290149 10.235 3.503 12.844 -0.7193 0.0015 1.4577 41682TIP3 OH290150 11.081 2.063 8.757 0.0875 -0.1278 0.3498 41682TIP3 H190151 11.112 2.006 8.686 0.1308 -1.7228 1.5867 41682TIP3 H290152 11.111 2.019 8.837 -1.2091 0.8535 1.4095 41683TIP3 OH290153 12.232 0.202 3.607 -0.6017 -0.1856 -0.5824 41683TIP3 H190154 12.178 0.252 3.668 -0.6614 0.7272 -1.3365 41683TIP3 H290155 12.185 0.208 3.523 -0.7963 -1.8499 -0.6222 41684TIP3 OH290156 2.792 9.182 2.966 0.0130 0.0234 0.4424 41684TIP3 H190157 2.718 9.212 2.914 1.7615 1.4181 -1.4229 41684TIP3 H290158 2.819 9.099 2.926 0.8038 0.6460 -0.3557 41685TIP3 OH290159 6.572 11.512 0.794 -0.5188 0.2755 -0.2673 41685TIP3 H190160 6.578 11.504 0.699 0.1839 -0.4771 -0.1700 41685TIP3 H290161 6.663 11.509 0.825 -0.7292 0.6298 0.4250 41686TIP3 OH290162 5.198 4.934 4.452 -0.7557 0.3325 0.1489 41686TIP3 H190163 5.277 4.988 4.451 1.0110 -2.0990 -0.1065 41686TIP3 H290164 5.218 4.863 4.513 -2.9744 -0.0897 0.4764 41687TIP3 OH290165 10.030 8.179 10.576 0.1695 0.3673 -0.0787 41687TIP3 H190166 10.090 8.225 10.635 0.3585 0.1556 -0.1047 41687TIP3 H290167 9.998 8.246 10.516 0.9321 0.3370 -0.5194 41688TIP3 OH290168 8.040 11.889 10.920 -0.0585 -0.0145 0.3082 41688TIP3 H190169 7.971 11.912 10.982 0.4695 1.8450 0.2517 41688TIP3 H290170 8.010 11.922 10.836 1.2350 1.6451 0.4377 41689TIP3 OH290171 7.057 9.533 14.216 -0.1546 0.9922 0.2663 41689TIP3 H190172 7.087 9.452 14.173 -2.0263 0.3015 0.1616 41689TIP3 H290173 7.137 9.576 0.011 1.0823 0.4950 -2.1662 41690TIP3 OH290174 1.275 2.130 12.669 0.1183 0.0643 -0.1992 41690TIP3 H190175 1.285 2.157 12.761 -1.2396 -0.2142 0.0625 41690TIP3 H290176 1.258 2.211 12.622 0.8560 0.2129 -0.2083 41691TIP3 OH290177 9.599 2.526 4.046 0.3884 0.0291 -0.4124 41691TIP3 H190178 9.573 2.450 3.993 0.0486 1.3027 -2.1764 41691TIP3 H290179 9.592 2.600 3.986 0.9105 1.4446 1.1968 41692TIP3 OH290180 1.399 9.513 10.233 -0.1533 0.3959 -0.2184 41692TIP3 H190181 1.310 9.515 10.196 -0.5419 -0.5199 0.6322 41692TIP3 H290182 1.385 9.501 10.327 0.8908 -1.0108 -0.2241 41693TIP3 OH290183 11.482 7.310 5.216 0.4873 -1.0318 -0.6803 41693TIP3 H190184 11.444 7.397 5.230 0.7515 -1.2724 2.0217 41693TIP3 H290185 11.572 7.318 5.249 0.7983 -2.1292 -1.2059 41694TIP3 OH290186 5.847 6.750 10.903 0.4094 -0.1482 0.4490 41694TIP3 H190187 5.881 6.672 10.947 1.8427 0.9408 1.3536 41694TIP3 H290188 5.923 6.808 10.895 -0.2061 0.4281 -1.8721 41695TIP3 OH290189 8.227 2.469 13.044 -0.1149 -0.3747 -0.4976 41695TIP3 H190190 8.190 2.529 13.108 -2.0209 -1.1761 -0.7781 41695TIP3 H290191 8.264 2.525 12.976 2.2705 0.5029 1.3760 41696TIP3 OH290192 9.884 7.618 2.499 -0.6969 0.2118 -0.0804 41696TIP3 H190193 9.942 7.681 2.456 -1.4030 1.1043 0.2237 41696TIP3 H290194 9.941 7.572 2.562 0.0302 -0.1238 -0.9607 41697TIP3 OH290195 6.290 2.532 0.889 -0.1447 0.9215 -0.0568 41697TIP3 H190196 6.235 2.599 0.847 -0.0040 1.1269 0.0848 41697TIP3 H290197 6.227 2.467 0.920 -0.3079 1.1194 0.0387 41698TIP3 OH290198 6.776 1.801 3.644 0.4384 -0.2149 -0.5540 41698TIP3 H190199 6.831 1.774 3.570 -0.1885 0.7289 -1.3896 41698TIP3 H290200 6.687 1.806 3.607 -0.3708 -2.3282 0.9010 41699TIP3 OH290201 5.676 10.631 8.916 0.8680 -0.0758 -0.6985 41699TIP3 H190202 5.641 10.715 8.886 -0.9462 0.4969 2.5361 41699TIP3 H290203 5.723 10.653 8.997 1.8238 -2.0021 -0.6761 41700TIP3 OH290204 3.675 4.195 3.170 0.2164 0.7311 0.8000 41700TIP3 H190205 3.592 4.165 3.132 1.3148 -2.0897 0.3857 41700TIP3 H290206 3.725 4.225 3.094 0.0079 1.3718 0.9096 41701TIP3 OH290207 7.599 9.290 13.283 -0.2371 -0.9657 0.2173 41701TIP3 H190208 7.573 9.266 13.194 -1.6106 -0.6772 0.5154 41701TIP3 H290209 7.606 9.207 13.329 0.3097 -1.1061 -0.1098 41702TIP3 OH290210 11.706 8.964 12.255 0.1581 -1.0124 -0.0538 41702TIP3 H190211 11.789 8.966 12.206 -0.9704 1.3297 -2.1288 41702TIP3 H290212 11.655 8.895 12.212 0.0128 -0.5097 -0.7082 41703TIP3 OH290213 0.930 6.156 12.619 -0.5558 0.4490 -0.1882 41703TIP3 H190214 0.987 6.215 12.668 -0.5704 0.5421 -0.2833 41703TIP3 H290215 0.989 6.089 12.585 -0.3783 0.9735 -0.9418 41704TIP3 OH290216 0.373 8.106 12.480 -0.0969 0.7259 -0.7397 41704TIP3 H190217 0.465 8.118 12.505 -0.1411 0.3169 -0.3714 41704TIP3 H290218 0.377 8.082 12.387 0.1358 1.2196 -0.8603 41705TIP3 OH290219 8.830 1.854 9.552 -0.1363 -0.1595 1.1956 41705TIP3 H190220 8.757 1.910 9.576 0.0958 0.9855 -0.6204 41705TIP3 H290221 8.900 1.915 9.528 0.8859 -1.2350 1.3400 41706TIP3 OH290222 10.901 1.897 11.021 -0.1985 -0.7231 -0.2914 41706TIP3 H190223 10.889 1.972 10.964 0.7990 -0.7732 -0.5814 41706TIP3 H290224 10.968 1.924 11.084 -0.6584 -0.9749 0.3286 41707TIP3 OH290225 1.318 5.435 9.152 0.2448 -0.1072 1.0820 41707TIP3 H190226 1.286 5.400 9.235 0.6316 -1.4051 0.6974 41707TIP3 H290227 1.373 5.365 9.115 1.1498 0.9520 0.3510 41708TIP3 OH290228 8.918 10.045 2.926 0.0852 0.2577 0.1129 41708TIP3 H190229 9.009 10.067 2.906 0.0618 0.2859 0.0386 41708TIP3 H290230 8.907 9.956 2.894 0.3181 -0.0427 0.8549 41709TIP3 OH290231 6.809 9.288 0.848 0.2370 0.4117 0.2483 41709TIP3 H190232 6.788 9.230 0.775 -0.5563 1.9042 -0.7713 41709TIP3 H290233 6.736 9.278 0.908 -1.0539 1.9175 -0.9691 41710TIP3 OH290234 11.132 5.300 9.282 -0.1742 -0.2137 0.3996 41710TIP3 H190235 11.195 5.230 9.301 1.8887 1.4145 0.0236 41710TIP3 H290236 11.168 5.377 9.327 0.0390 1.6168 -2.6079 41711TIP3 OH290237 2.043 10.258 12.561 -0.2185 -0.0986 0.1385 41711TIP3 H190238 2.098 10.251 12.483 -0.4663 2.8146 -0.4274 41711TIP3 H290239 2.039 10.353 12.578 -0.7917 -0.5901 3.2616 41712TIP3 OH290240 11.441 4.380 3.360 0.2610 -0.2179 -0.1878 41712TIP3 H190241 11.497 4.436 3.413 -0.1944 -0.6844 0.8306 41712TIP3 H290242 11.467 4.397 3.270 0.4248 1.2961 0.1242 41713TIP3 OH290243 3.517 10.515 1.404 0.5147 -0.1404 0.6232 41713TIP3 H190244 3.558 10.554 1.327 0.1718 0.3236 0.6685 41713TIP3 H290245 3.577 10.534 1.476 0.3418 0.3279 0.6476 41714TIP3 OH290246 11.807 0.560 12.245 0.0673 0.1867 -0.6848 41714TIP3 H190247 11.741 0.497 12.216 0.3736 0.2839 -1.6193 41714TIP3 H290248 11.766 0.605 12.319 -0.7517 -0.0503 -0.9817 41715TIP3 OH290249 0.283 7.500 1.965 0.0804 -0.4103 0.6468 41715TIP3 H190250 0.245 7.445 1.895 0.7925 0.1253 -0.1841 41715TIP3 H290251 0.264 7.590 1.937 1.5238 -0.1432 0.4521 41716TIP3 OH290252 9.344 8.319 9.523 0.2771 -0.2258 -0.1031 41716TIP3 H190253 9.269 8.264 9.544 -0.6302 0.6407 -0.9836 41716TIP3 H290254 9.415 8.285 9.578 -0.6391 -1.3201 0.4376 41717TIP3 OH290255 5.508 2.249 0.190 0.5906 0.8802 1.0309 41717TIP3 H190256 5.419 2.273 0.218 0.4751 1.7623 -0.0494 41717TIP3 H290257 5.499 2.223 0.099 1.2562 -0.2396 1.2682 41718TIP3 OH290258 4.208 10.643 4.902 -0.4248 -0.2583 0.1778 41718TIP3 H190259 4.129 10.602 4.865 -0.4584 -0.1266 0.1053 41718TIP3 H290260 4.270 10.645 4.829 -0.5634 0.1942 0.0693 41719TIP3 OH290261 10.272 0.512 9.645 0.1807 0.4488 -0.2851 41719TIP3 H190262 10.285 0.427 9.687 0.1456 0.7227 0.2940 41719TIP3 H290263 10.177 0.517 9.630 0.3987 -0.5707 -2.4128 41720TIP3 OH290264 6.562 7.317 1.897 0.3443 0.4906 -0.3154 41720TIP3 H190265 6.540 7.410 1.903 0.9928 0.8238 -2.3262 41720TIP3 H290266 6.481 7.271 1.922 0.1091 1.5531 0.9900 41721TIP3 OH290267 2.623 11.428 12.836 0.3142 -1.0046 0.2050 41721TIP3 H190268 2.673 11.349 12.854 0.6873 -0.8470 -0.1134 41721TIP3 H290269 2.545 11.398 12.790 0.1447 -1.2493 0.6492 41722TIP3 OH290270 3.777 11.720 4.929 -0.1290 0.1623 -0.4693 41722TIP3 H190271 3.819 11.642 4.894 -0.0841 -0.0401 0.0247 41722TIP3 H290272 3.696 11.687 4.968 0.2277 0.2524 0.3675 41723TIP3 OH290273 11.825 0.570 5.407 -0.4062 0.7010 -0.0970 41723TIP3 H190274 11.827 0.549 5.314 -0.2741 -0.2158 0.1095 41723TIP3 H290275 11.866 0.657 5.412 -3.5914 2.4691 -1.3158 41724TIP3 OH290276 3.637 0.948 13.564 -0.4215 -0.6880 -0.5955 41724TIP3 H190277 3.572 0.882 13.539 0.1394 -1.7281 0.5801 41724TIP3 H290278 3.585 1.026 13.586 -1.0713 -0.6029 -2.2745 41725TIP3 OH290279 7.027 6.109 12.749 -0.3259 -0.0722 -0.0397 41725TIP3 H190280 7.113 6.097 12.790 -0.2807 -1.9798 -0.5788 41725TIP3 H290281 7.046 6.153 12.667 -0.0108 0.6032 0.3839 41726TIP3 OH290282 11.994 9.017 11.453 -0.4066 -0.1107 0.3909 41726TIP3 H190283 11.913 9.060 11.481 0.7660 1.6780 1.3007 41726TIP3 H290284 12.035 9.080 11.393 0.3109 -0.9662 -0.0322 41727TIP3 OH290285 4.056 9.289 4.272 -0.0651 0.6251 0.4917 41727TIP3 H190286 4.121 9.353 4.300 -0.2328 1.3800 -0.7728 41727TIP3 H290287 4.105 9.230 4.214 -0.0412 -0.0729 1.2080 41728TIP3 OH290288 1.299 10.155 2.206 0.1521 0.2081 0.1936 41728TIP3 H190289 1.315 10.088 2.139 1.5314 0.0361 0.6643 41728TIP3 H290290 1.379 10.206 2.208 -0.9847 2.1357 -0.3821 41729TIP3 OH290291 9.152 2.575 2.804 0.0368 0.0186 -0.2519 41729TIP3 H190292 9.057 2.563 2.807 -0.1790 1.2521 -1.2781 41729TIP3 H290293 9.168 2.615 2.719 1.0274 3.4368 1.3786 41730TIP3 OH290294 7.533 11.624 9.901 -0.3817 0.0502 0.3047 41730TIP3 H190295 7.526 11.713 9.934 1.1345 0.3293 -0.0129 41730TIP3 H290296 7.628 11.610 9.892 -0.6163 -1.4029 -0.1449 41731TIP3 OH290297 0.763 8.166 13.883 0.2743 -0.2348 0.8312 41731TIP3 H190298 0.705 8.196 13.813 -0.9811 -2.0162 1.0439 41731TIP3 H290299 0.850 8.195 13.856 -0.5963 2.1072 0.2619 41732TIP3 OH290300 7.303 3.317 2.815 -0.5334 0.2852 0.4231 41732TIP3 H190301 7.374 3.368 2.776 -0.4440 0.9408 1.4377 41732TIP3 H290302 7.298 3.238 2.759 -0.5893 1.3059 -1.0735 41733TIP3 OH290303 0.773 4.858 14.128 -0.2171 0.3274 0.1649 41733TIP3 H190304 0.781 4.941 14.173 0.0157 -0.0855 0.9070 41733TIP3 H290305 0.862 4.822 14.128 -0.6078 -0.6963 1.3952 41734TIP3 OH290306 6.269 4.766 14.001 0.8837 0.1733 0.6478 41734TIP3 H190307 6.354 4.808 14.015 1.1978 0.0287 -0.6641 41734TIP3 H290308 6.255 4.773 13.907 -1.6515 2.2834 1.0630 41735TIP3 OH290309 0.126 9.489 0.977 -0.2590 0.1280 -0.7377 41735TIP3 H190310 0.167 9.576 0.978 -2.6046 1.3153 -0.3365 41735TIP3 H290311 0.148 9.452 1.063 0.1054 0.6501 -0.5954 41736TIP3 OH290312 10.975 7.836 0.065 -0.0430 0.0599 0.3252 41736TIP3 H190313 10.976 7.783 0.146 -3.6742 -2.3081 -0.9141 41736TIP3 H290314 10.954 7.924 0.095 -0.6939 -0.6313 2.0889 41737TIP3 OH290315 6.499 2.760 4.663 0.2890 0.7356 0.0487 41737TIP3 H190316 6.480 2.827 4.597 -2.9323 -0.8186 -0.8131 41737TIP3 H290317 6.469 2.798 4.745 0.6056 1.1942 -0.0458 41738TIP3 OH290318 3.325 5.352 12.986 0.1048 -0.3904 -0.0962 41738TIP3 H190319 3.232 5.330 12.991 0.2798 -0.9595 1.2287 41738TIP3 H290320 3.370 5.270 13.008 0.8838 0.2056 0.5915 41739TIP3 OH290321 10.247 9.245 2.586 -0.4998 -0.1109 -0.0784 41739TIP3 H190322 10.294 9.162 2.593 -1.3005 -0.7354 -1.6738 41739TIP3 H290323 10.154 9.221 2.592 -0.7170 0.7683 0.2493 41740TIP3 OH290324 3.353 12.251 2.068 0.0451 0.4834 -0.7765 41740TIP3 H190325 3.332 0.014 2.158 -0.3369 -1.0775 -0.4294 41740TIP3 H290326 3.291 12.181 2.046 2.3243 -1.5783 -1.0467 41741TIP3 OH290327 9.797 9.796 9.783 0.2761 0.1068 0.3595 41741TIP3 H190328 9.730 9.845 9.831 -1.1950 -1.7582 0.3538 41741TIP3 H290329 9.822 9.854 9.712 -2.8488 0.1957 -0.8386 41742TIP3 OH290330 3.697 1.477 4.711 0.1913 0.2819 -0.2270 41742TIP3 H190331 3.698 1.492 4.805 -0.3719 0.4154 -0.2377 41742TIP3 H290332 3.727 1.559 4.672 0.8018 0.0967 -0.1524 41743TIP3 OH290333 5.494 1.591 0.016 0.1280 -0.1557 0.0792 41743TIP3 H190334 5.418 1.559 0.064 0.0198 0.4763 0.3424 41743TIP3 H290335 5.569 1.558 0.066 0.0202 -0.0649 0.3019 41744TIP3 OH290336 7.187 7.195 3.348 -0.2183 0.6269 0.2934 41744TIP3 H190337 7.249 7.165 3.414 -0.4875 -0.0436 0.2540 41744TIP3 H290338 7.166 7.285 3.373 1.8772 1.3976 -0.5307 41745TIP3 OH290339 6.698 0.547 0.832 0.0096 -0.0676 0.2916 41745TIP3 H190340 6.735 0.607 0.768 -0.2488 -0.3445 -0.1197 41745TIP3 H290341 6.718 0.587 0.917 -0.2394 0.6394 0.0179 41746TIP3 OH290342 6.882 1.627 2.243 -0.7277 -0.2852 -0.2278 41746TIP3 H190343 6.938 1.688 2.290 -0.6715 -2.1687 2.3205 41746TIP3 H290344 6.943 1.568 2.197 -0.7772 0.8722 -1.8842 41747TIP3 OH290345 9.301 2.204 9.995 0.4757 -0.5192 -0.1376 41747TIP3 H190346 9.327 2.150 9.920 -0.2930 -0.9078 -0.1350 41747TIP3 H290347 9.254 2.144 10.052 0.5511 -0.0837 0.3807 41748TIP3 OH290348 3.701 2.473 11.690 0.1579 0.2900 0.2822 41748TIP3 H190349 3.679 2.514 11.773 -0.8355 0.7802 -0.2132 41748TIP3 H290350 3.791 2.500 11.673 1.0907 -1.4093 2.1313 41749TIP3 OH290351 2.076 3.322 0.597 0.0135 -0.8116 0.3864 41749TIP3 H190352 2.088 3.391 0.662 -0.4922 -0.3248 -0.0279 41749TIP3 H290353 2.012 3.262 0.636 0.0320 -0.7498 0.5131 41750TIP3 OH290354 9.347 6.622 1.003 -0.0815 0.0352 0.3058 41750TIP3 H190355 9.277 6.685 1.018 -0.1787 -0.0177 0.0816 41750TIP3 H290356 9.304 6.536 1.010 -0.1075 0.0088 -0.1544 41751TIP3 OH290357 3.288 3.907 2.711 -0.3475 -0.3724 0.1517 41751TIP3 H190358 3.383 3.918 2.715 -0.5100 0.6983 1.9778 41751TIP3 H290359 3.263 3.947 2.628 0.6524 0.6581 0.3309 41752TIP3 OH290360 9.512 1.451 13.588 0.5058 -0.0079 -0.2609 41752TIP3 H190361 9.511 1.496 13.504 0.5664 0.1813 -0.1613 41752TIP3 H290362 9.443 1.386 13.581 -0.2266 0.7310 -0.0663 41753TIP3 OH290363 9.045 3.863 2.456 -0.2502 -0.2186 0.5626 41753TIP3 H190364 9.088 3.798 2.510 -0.9298 -1.3998 -0.2713 41753TIP3 H290365 9.090 3.945 2.476 2.1353 -1.2984 0.0231 41754TIP3 OH290366 7.849 2.128 12.266 -0.2869 -0.5179 -0.0915 41754TIP3 H190367 7.901 2.209 12.267 1.1215 -1.3877 0.9539 41754TIP3 H290368 7.850 2.099 12.357 0.7318 -2.6334 -0.7302 41755TIP3 OH290369 3.019 3.561 10.992 -0.2458 0.4283 0.0712 41755TIP3 H190370 3.061 3.595 10.914 0.6415 1.0907 0.8113 41755TIP3 H290371 2.996 3.471 10.969 1.5295 0.0494 -0.4144 41756TIP3 OH290372 4.852 0.851 5.748 0.2432 -0.2736 -0.2852 41756TIP3 H190373 4.941 0.824 5.728 0.9215 1.7999 -0.3224 41756TIP3 H290374 4.852 0.865 5.843 -0.5426 -1.8150 -0.0215 41757TIP3 OH290375 1.560 10.924 12.891 0.1688 -0.0010 -0.0230 41757TIP3 H190376 1.491 10.884 12.944 -1.2416 3.2714 0.8362 41757TIP3 H290377 1.617 10.967 12.954 -0.8143 2.8575 -0.9264 41758TIP3 OH290378 4.008 10.417 2.536 -0.2168 -0.5949 0.2219 41758TIP3 H190379 4.070 10.477 2.578 -0.4043 -0.5727 0.4718 41758TIP3 H290380 4.029 10.421 2.443 -1.4146 1.2981 -0.0323 41759TIP3 OH290381 3.011 4.185 1.629 0.5031 -0.3197 0.5253 41759TIP3 H190382 3.079 4.127 1.595 0.4498 -1.0555 1.6249 41759TIP3 H290383 3.054 4.270 1.639 0.1642 0.3358 -2.6311 41760TIP3 OH290384 8.821 8.296 9.218 0.2598 0.3430 0.6362 41760TIP3 H190385 8.780 8.237 9.155 -0.0815 -0.9337 2.0064 41760TIP3 H290386 8.796 8.261 9.303 1.1300 1.7337 1.4948 41761TIP3 OH290387 9.097 7.224 1.647 -0.3015 -0.7230 -0.1755 41761TIP3 H190388 9.089 7.182 1.732 -1.2696 -0.6429 -0.2159 41761TIP3 H290389 9.124 7.314 1.667 -0.4881 -0.7158 0.0471 41762TIP3 OH290390 9.949 12.179 1.451 -0.2205 -0.8517 -0.3591 41762TIP3 H190391 9.973 0.011 1.454 -0.1814 -0.8559 2.2218 41762TIP3 H290392 9.890 12.171 1.376 2.1666 0.5844 -2.5371 41763TIP3 OH290393 2.244 10.861 5.030 0.1154 0.0650 -0.4605 41763TIP3 H190394 2.162 10.894 5.067 0.2040 -0.8226 0.6131 41763TIP3 H290395 2.234 10.765 5.033 1.9448 -0.1399 1.5731 41764TIP3 OH290396 3.082 11.024 0.743 0.1989 0.4168 -0.0579 41764TIP3 H190397 3.093 10.983 0.657 0.6455 1.6244 -0.6002 41764TIP3 H290398 3.118 10.960 0.805 1.1631 0.1135 -0.9031 41765TIP3 OH290399 4.744 10.215 11.071 0.1330 0.6167 0.2076 41765TIP3 H190400 4.703 10.189 10.988 -2.4638 0.8839 1.2977 41765TIP3 H290401 4.783 10.135 11.105 1.2347 0.5033 -1.2209 41766TIP3 OH290402 9.946 2.627 9.274 0.3912 0.1942 0.5971 41766TIP3 H190403 9.964 2.570 9.348 1.4013 -2.6255 -1.6354 41766TIP3 H290404 10.030 2.639 9.230 -0.2680 1.2759 -0.4623 41767TIP3 OH290405 7.469 0.007 3.065 0.6570 0.6986 -0.4246 41767TIP3 H190406 7.508 12.193 3.021 -0.2025 -0.3377 0.4912 41767TIP3 H290407 7.376 0.002 3.041 0.5484 1.3070 -0.1336 41768TIP3 OH290408 5.272 7.805 13.800 0.5179 -0.2283 0.2709 41768TIP3 H190409 5.249 7.787 13.892 -4.0459 0.5082 -0.4671 41768TIP3 H290410 5.224 7.886 13.780 1.6822 -0.1783 -2.7154 41769TIP3 OH290411 2.376 5.129 4.507 0.9920 0.4054 -0.2284 41769TIP3 H190412 2.297 5.115 4.455 1.9629 -0.7567 -1.5072 41769TIP3 H290413 2.353 5.100 4.595 -0.5150 1.8143 -0.1151 41770TIP3 OH290414 3.962 7.233 11.044 0.7403 -0.3486 -0.0622 41770TIP3 H190415 3.950 7.312 10.991 0.8601 -0.3523 -0.0952 41770TIP3 H290416 4.056 7.215 11.039 0.5616 -1.0850 -0.9127 41771TIP3 OH290417 7.191 8.789 2.625 -0.0593 0.2000 0.3923 41771TIP3 H190418 7.125 8.778 2.693 -1.3671 0.2677 -0.8311 41771TIP3 H290419 7.187 8.882 2.603 -1.2700 -0.2325 -1.3462 41772TIP3 OH290420 6.441 8.180 2.038 -0.2136 0.2144 -0.4747 41772TIP3 H190421 6.532 8.150 2.042 -0.7694 -1.5088 1.1227 41772TIP3 H290422 6.415 8.168 1.947 0.4340 -1.7306 -0.4515 41773TIP3 OH290423 5.491 5.000 0.618 0.5109 0.3775 -0.3105 41773TIP3 H190424 5.398 4.977 0.619 0.7481 -0.7310 -1.3033 41773TIP3 H290425 5.510 5.020 0.527 1.4491 -0.3248 -0.2830 41774TIP3 OH290426 4.152 3.448 12.317 -0.0392 -0.1769 -0.2671 41774TIP3 H190427 4.204 3.409 12.387 1.2788 -0.8113 -1.5423 41774TIP3 H290428 4.192 3.415 12.236 -1.9812 -0.0935 -1.3237 41775TIP3 OH290429 10.200 6.114 3.035 0.7307 0.0834 0.2399 41775TIP3 H190430 10.247 6.033 3.013 0.8484 0.5415 -1.3215 41775TIP3 H290431 10.220 6.174 2.963 -0.5754 0.9938 0.5878 41776TIP3 OH290432 0.973 5.444 3.947 0.3055 0.0605 -0.0595 41776TIP3 H190433 0.933 5.472 3.864 -2.0580 -0.3228 0.8876 41776TIP3 H290434 0.932 5.361 3.967 -0.7381 1.0920 2.4907 41777TIP3 OH290435 8.699 1.909 12.926 0.0664 0.1565 0.6413 41777TIP3 H190436 8.768 1.969 12.896 -1.8102 1.6421 -1.0513 41777TIP3 H290437 8.743 1.849 12.986 2.9438 0.6200 -0.8177 41778TIP3 OH290438 8.781 9.309 3.912 0.4258 -0.3961 0.1747 41778TIP3 H190439 8.864 9.265 3.892 0.0656 -0.3401 -1.6345 41778TIP3 H290440 8.789 9.394 3.869 -0.8532 -0.6925 -0.7114 41779TIP3 OH290441 7.048 8.593 2.327 0.2206 -0.4221 0.0764 41779TIP3 H190442 6.986 8.601 2.399 0.8556 1.8945 0.4317 41779TIP3 H290443 7.122 8.648 2.352 0.8701 -0.2849 -1.9247 41780TIP3 OH290444 3.914 4.782 0.893 -0.4692 -0.7951 -0.8232 41780TIP3 H190445 3.881 4.848 0.954 -0.1503 -1.1594 -0.2498 41780TIP3 H290446 3.844 4.717 0.889 0.1822 -1.6029 0.4473 41781TIP3 OH290447 3.999 3.205 0.739 0.3576 -0.2192 -0.4927 41781TIP3 H190448 4.074 3.147 0.752 1.1451 0.6420 -1.0156 41781TIP3 H290449 4.037 3.287 0.706 -0.8762 -0.0093 -1.4897 41782TIP3 OH290450 5.176 1.162 2.529 0.0583 -0.3637 -0.2064 41782TIP3 H190451 5.182 1.092 2.464 1.5559 -0.5903 0.1452 41782TIP3 H290452 5.241 1.227 2.501 -2.3855 1.7246 -1.4469 41783TIP3 OH290453 4.934 8.615 14.010 0.0982 0.8451 -0.1925 41783TIP3 H190454 4.949 8.607 13.915 -0.2378 2.4643 -0.4044 41783TIP3 H290455 4.905 8.705 14.022 -2.6233 -0.0986 1.1008 41784TIP3 OH290456 2.547 4.215 2.550 0.0501 -0.0714 -0.2420 41784TIP3 H190457 2.580 4.154 2.483 -0.8500 -0.1345 -0.6362 41784TIP3 H290458 2.626 4.249 2.592 0.6030 -0.5852 -0.8459 41785TIP3 OH290459 4.476 1.604 0.593 0.9374 -0.1790 0.3125 41785TIP3 H190460 4.392 1.567 0.619 1.2563 -0.4771 0.9535 41785TIP3 H290461 4.482 1.688 0.638 0.2839 0.6206 -1.0191 41786TIP3 OH290462 5.080 10.157 0.909 0.1244 -0.1720 0.1987 41786TIP3 H190463 5.064 10.112 0.826 -2.2900 2.3004 -0.8137 41786TIP3 H290464 5.160 10.206 0.895 -1.3465 1.9250 -1.5992 41787TIP3 OH290465 6.115 11.440 10.806 -0.1205 -0.6693 0.0167 41787TIP3 H190466 6.091 11.382 10.734 -0.6514 -0.7268 0.2367 41787TIP3 H290467 6.204 11.414 10.829 -0.6121 -1.9164 0.6002 41788TIP3 OH290468 4.394 0.385 14.200 0.3887 -0.5067 -0.4083 41788TIP3 H190469 4.451 0.357 0.039 0.1632 -0.4817 -0.2206 41788TIP3 H290470 4.328 0.317 14.194 -0.1393 -0.0408 0.0290 41789TIP3 OH290471 12.112 1.648 5.320 -0.0289 -0.1176 0.6634 41789TIP3 H190472 12.192 1.681 5.361 -0.8660 -1.8841 4.0165 41789TIP3 H290473 12.056 1.725 5.313 0.6240 0.4773 1.6875 41790TIP3 OH290474 7.914 2.622 1.397 -0.1501 0.4113 -0.1420 41790TIP3 H190475 7.843 2.571 1.436 1.8565 -1.7591 0.8839 41790TIP3 H290476 7.891 2.625 1.304 -1.9574 0.4480 0.2595 41791TIP3 OH290477 11.351 0.928 3.088 -0.3934 -0.1282 -0.1235 41791TIP3 H190478 11.380 0.950 3.176 -0.2222 -0.6493 -0.0471 41791TIP3 H290479 11.431 0.901 3.043 -0.6160 -0.7155 -0.1759 41792TIP3 OH290480 1.375 8.917 3.067 -0.0875 -0.5478 -0.3201 41792TIP3 H190481 1.404 8.838 3.023 -1.0920 0.6953 -3.5619 41792TIP3 H290482 1.300 8.889 3.120 1.0490 -2.1068 0.5345 41793TIP3 OH290483 5.631 9.579 13.559 0.6368 0.0967 -0.2338 41793TIP3 H190484 5.619 9.578 13.464 -1.9205 1.5757 -0.0314 41793TIP3 H290485 5.698 9.645 13.574 0.0532 0.8842 -0.9731 41794TIP3 OH290486 6.852 1.699 12.570 0.7478 -0.4822 0.2067 41794TIP3 H190487 6.793 1.623 12.566 -2.5682 1.8928 -0.9654 41794TIP3 H290488 6.886 1.698 12.660 -0.3017 -2.5447 0.6522 41795TIP3 OH290489 2.246 6.340 1.374 -0.1213 0.2499 -0.2713 41795TIP3 H190490 2.174 6.278 1.381 0.3423 -0.2858 -0.2011 41795TIP3 H290491 2.267 6.363 1.464 0.8830 -0.8763 -0.1935 41796TIP3 OH290492 4.383 10.782 13.584 0.0695 -0.0383 -0.2400 41796TIP3 H190493 4.356 10.827 13.504 2.8190 0.9266 -0.7579 41796TIP3 H290494 4.322 10.709 13.593 -1.3942 0.8583 -2.2331 41797TIP3 OH290495 9.880 7.083 0.402 0.8464 0.0159 -0.1953 41797TIP3 H190496 9.847 7.014 0.459 -0.6791 -0.0758 -1.1053 41797TIP3 H290497 9.802 7.135 0.381 1.5677 0.6953 -1.2831 41798TIP3 OH290498 2.651 10.207 5.030 -0.3733 0.0898 0.0440 41798TIP3 H190499 2.558 10.226 5.041 -0.4655 -0.6042 0.6071 41798TIP3 H290500 2.654 10.136 4.966 0.0460 2.7161 -3.0673 41799TIP3 OH290501 10.872 9.352 9.516 0.0338 0.1517 -0.1402 41799TIP3 H190502 10.880 9.354 9.420 -2.4416 -2.1297 -0.5027 41799TIP3 H290503 10.917 9.272 9.542 -0.2332 0.1995 0.4798 41800TIP3 OH290504 4.589 6.350 1.956 -0.0782 -0.7804 0.4949 41800TIP3 H190505 4.522 6.292 1.918 -0.9736 0.4817 0.0729 41800TIP3 H290506 4.543 6.433 1.969 1.2347 -0.0995 0.8771 41801TIP3 OH290507 11.734 2.055 12.698 0.1600 -0.5062 0.4683 41801TIP3 H190508 11.800 2.032 12.633 -0.6341 2.0715 -1.4081 41801TIP3 H290509 11.658 2.000 12.677 0.1697 -0.2323 -0.2750 41802TIP3 OH290510 4.931 4.127 10.372 -0.5429 0.3098 0.6347 41802TIP3 H190511 4.845 4.168 10.383 -0.8547 -0.6643 2.1549 41802TIP3 H290512 4.993 4.199 10.379 -1.2167 0.9776 -0.1453 41803TIP3 OH290513 9.809 1.025 12.402 -0.0454 0.6739 -0.3032 41803TIP3 H190514 9.854 1.093 12.451 0.1419 1.9930 -2.2234 41803TIP3 H290515 9.726 1.065 12.375 -1.8250 -1.2147 1.8826 41804TIP3 OH290516 8.576 0.557 3.095 -0.8352 -0.5472 -0.3903 41804TIP3 H190517 8.546 0.467 3.083 1.3655 -1.2629 -0.8723 41804TIP3 H290518 8.540 0.605 3.021 -2.0816 -0.9769 -0.0911 41805TIP3 OH290519 11.128 4.989 13.497 -0.4580 0.0766 -0.4101 41805TIP3 H190520 11.112 4.919 13.560 0.1960 -0.4996 -0.8707 41805TIP3 H290521 11.211 5.028 13.525 0.1262 -0.5503 -1.2309 41806TIP3 OH290522 8.758 2.541 4.294 0.4433 -0.5317 0.5649 41806TIP3 H190523 8.701 2.613 4.269 -0.3509 -1.0774 0.7687 41806TIP3 H290524 8.831 2.545 4.233 -0.6280 -0.8168 -0.7833 41807TIP3 OH290525 2.381 1.188 4.997 0.3207 -0.1977 0.5875 41807TIP3 H190526 2.447 1.126 5.027 0.3742 -0.4204 0.0156 41807TIP3 H290527 2.417 1.223 4.915 -0.7848 -1.1708 -0.3363 41808TIP3 OH290528 5.314 8.018 4.227 -0.3699 0.1629 -0.5507 41808TIP3 H190529 5.330 7.994 4.136 -1.4653 0.1111 -0.7371 41808TIP3 H290530 5.395 8.063 4.254 0.1509 -0.2405 -1.3903 41809TIP3 OH290531 0.221 8.928 4.283 0.1516 0.2982 0.3990 41809TIP3 H190532 0.277 8.886 4.348 -0.1077 0.5236 0.7729 41809TIP3 H290533 0.132 8.902 4.308 0.0361 0.5446 0.2491 41810TIP3 OH290534 3.522 5.796 9.451 -0.6077 -0.5116 0.2563 41810TIP3 H190535 3.603 5.772 9.496 1.1716 3.0869 -0.6115 41810TIP3 H290536 3.526 5.749 9.368 1.5661 0.8628 -0.4968 41811TIP3 OH290537 11.990 3.258 12.430 0.2328 -0.3710 -0.8231 41811TIP3 H190538 11.926 3.315 12.387 0.8613 1.4535 0.5268 41811TIP3 H290539 12.071 3.309 12.431 0.9621 -1.5024 -0.0424 41812TIP3 OH290540 10.998 8.712 10.450 0.2790 0.4901 0.2483 41812TIP3 H190541 10.980 8.790 10.399 -0.5941 1.4769 1.9828 41812TIP3 H290542 11.052 8.658 10.393 0.1387 1.9477 -1.3305 41813TIP3 OH290543 9.634 7.952 2.037 -0.0129 -0.0010 -0.9016 41813TIP3 H190544 9.601 7.872 1.997 -0.0346 0.5223 -1.9560 41813TIP3 H290545 9.691 7.990 1.971 -0.5592 1.2180 -0.6928 41814TIP3 OH290546 1.566 3.977 13.054 0.5128 0.2354 -0.1379 41814TIP3 H190547 1.549 3.977 12.960 -1.5624 2.6327 0.1508 41814TIP3 H290548 1.647 4.028 13.064 0.8913 -0.2591 -0.6167 41815TIP3 OH290549 12.167 8.869 13.706 -0.1288 -0.5735 -0.0274 41815TIP3 H190550 12.145 8.950 13.660 2.6979 0.4353 0.2275 41815TIP3 H290551 12.091 8.852 13.763 -1.8126 0.5092 -1.8484 41816TIP3 OH290552 1.387 0.477 13.606 -0.2389 0.5519 0.1426 41816TIP3 H190553 1.372 0.535 13.681 0.0064 1.0705 -0.2043 41816TIP3 H290554 1.352 0.392 13.634 -0.9435 0.9543 0.5228 41817TIP3 OH290555 1.356 10.064 4.254 0.6975 -1.1591 0.1192 41817TIP3 H190556 1.408 10.040 4.331 0.1548 -1.0238 0.5400 41817TIP3 H290557 1.386 10.005 4.185 1.6256 -0.8696 0.2649 41818TIP3 OH290558 8.455 10.854 1.450 -0.1793 -0.4084 0.0327 41818TIP3 H190559 8.454 10.780 1.389 1.9609 -1.3581 1.0215 41818TIP3 H290560 8.438 10.930 1.395 -2.2995 -1.5615 -1.0517 41819TIP3 OH290561 0.586 1.608 2.869 -0.1079 0.0334 0.1575 41819TIP3 H190562 0.548 1.692 2.843 -1.8730 -0.4088 1.1410 41819TIP3 H290563 0.539 1.543 2.816 0.1294 -0.4439 0.5168 41820TIP3 OH290564 8.516 0.161 5.649 0.0519 -0.0258 0.2797 41820TIP3 H190565 8.426 0.170 5.681 -0.7203 1.9919 -2.0786 41820TIP3 H290566 8.524 0.069 5.623 -1.1984 -0.3143 0.8587 41821TIP3 OH290567 8.426 2.513 4.468 0.3262 -0.2465 -0.0957 41821TIP3 H190568 8.426 2.571 4.392 0.9601 0.0479 0.1265 41821TIP3 H290569 8.432 2.425 4.431 -0.3047 -0.1644 -0.4184 41822TIP3 OH290570 3.817 12.237 0.498 0.6048 -0.1691 0.1901 41822TIP3 H190571 3.856 0.053 0.538 -0.5779 0.5046 0.0801 41822TIP3 H290572 3.745 12.213 0.556 0.8100 -1.0645 0.1014 41823TIP3 OH290573 7.193 10.529 3.372 -0.2104 0.2993 0.5001 41823TIP3 H190574 7.151 10.616 3.371 0.4650 0.6379 0.8955 41823TIP3 H290575 7.140 10.478 3.434 -1.4087 0.0021 -0.7104 41824TIP3 OH290576 3.941 7.430 3.712 -0.5413 0.2517 -0.0358 41824TIP3 H190577 3.991 7.469 3.784 -0.0436 0.3377 -0.4268 41824TIP3 H290578 3.858 7.478 3.712 -0.1697 0.8910 -0.1278 41825TIP3 OH290579 1.928 11.150 0.080 -0.6853 0.0294 -0.3205 41825TIP3 H190580 1.877 11.096 0.141 -2.4694 0.8989 -0.9542 41825TIP3 H290581 1.986 11.201 0.136 -0.3116 -1.1801 0.4244 41826TIP3 OH290582 10.773 8.328 5.346 0.1863 0.2025 -0.3265 41826TIP3 H190583 10.766 8.252 5.288 1.2120 0.9080 -1.4176 41826TIP3 H290584 10.845 8.305 5.406 -0.1952 -0.1071 0.0173 41827TIP3 OH290585 8.123 0.490 4.647 0.1471 -0.0232 -0.3427 41827TIP3 H190586 8.171 0.519 4.725 0.8198 2.8535 -1.6852 41827TIP3 H290587 8.192 0.459 4.588 -0.2591 -1.2352 -0.1947 41828TIP3 OH290588 8.157 1.333 2.050 0.2026 -0.7014 -0.0706 41828TIP3 H190589 8.162 1.428 2.054 -0.0763 -0.5821 -1.8640 41828TIP3 H290590 8.201 1.309 1.968 -4.7331 -1.5619 -2.8727 41829TIP3 OH290591 9.232 3.235 10.204 -0.2070 -0.1394 0.8190 41829TIP3 H190592 9.227 3.151 10.249 -0.5735 0.0374 1.1140 41829TIP3 H290593 9.205 3.299 10.269 1.9459 0.4416 1.1979 41830TIP3 OH290594 5.500 12.095 9.128 0.0279 -0.1117 0.1049 41830TIP3 H190595 5.467 12.109 9.039 -0.2992 1.0697 0.3881 41830TIP3 H290596 5.520 12.001 9.132 0.0077 -0.1905 -1.1909 41831TIP3 OH290597 1.163 0.457 1.413 0.2860 0.2801 -0.1072 41831TIP3 H190598 1.187 0.490 1.500 -0.7147 1.3899 -0.2262 41831TIP3 H290599 1.222 0.502 1.353 -0.6218 1.3640 -0.2066 41832TIP3 OH290600 3.326 12.039 0.916 -0.6972 -0.1464 -0.0347 41832TIP3 H190601 3.295 11.952 0.943 -1.8301 -0.1000 -1.1097 41832TIP3 H290602 3.398 12.020 0.855 -1.5902 -0.3997 -1.0578 41833TIP3 OH290603 0.515 0.572 2.613 -0.5284 0.1856 -0.2577 41833TIP3 H190604 0.521 0.598 2.521 -0.2088 0.6498 -0.1073 41833TIP3 H290605 0.595 0.604 2.652 -0.0576 -1.1181 -0.0834 41834TIP3 OH290606 8.072 2.613 2.150 0.2846 0.5108 -0.4035 41834TIP3 H190607 8.106 2.580 2.233 -1.0474 -0.6431 -0.2726 41834TIP3 H290608 8.134 2.581 2.084 0.2852 -0.2615 -0.0389 41835TIP3 OH290609 9.740 11.900 4.551 0.2206 0.1450 0.2075 41835TIP3 H190610 9.778 11.988 4.547 -2.2055 1.2703 -2.5829 41835TIP3 H290611 9.700 11.895 4.637 0.8337 1.5804 0.6093 41836TIP3 OH290612 0.103 1.782 2.420 -0.4490 0.0335 0.2450 41836TIP3 H190613 0.159 1.717 2.462 1.1146 1.0686 -0.1119 41836TIP3 H290614 0.048 1.731 2.360 -0.8377 -1.1576 1.5614 41837TIP3 OH290615 0.284 12.229 8.885 0.0186 -0.0598 -0.2632 41837TIP3 H190616 0.377 12.252 8.886 0.8741 -2.8752 -1.9324 41837TIP3 H290617 0.265 12.203 8.975 0.9904 0.1362 0.0109 41838TIP3 OH290618 3.474 2.922 3.456 0.6413 -0.2344 0.1577 41838TIP3 H190619 3.491 2.866 3.381 -0.6046 -1.7236 0.9266 41838TIP3 H290620 3.487 3.011 3.423 0.2762 -0.8461 -1.7696 41839TIP3 OH290621 1.440 5.993 3.597 0.2059 -0.3257 -0.3677 41839TIP3 H190622 1.389 5.911 3.599 0.6356 -0.5885 0.2135 41839TIP3 H290623 1.531 5.964 3.605 0.5016 0.1089 -1.9527 41840TIP3 OH290624 6.126 5.501 9.907 -0.3088 0.1032 0.4489 41840TIP3 H190625 6.220 5.486 9.922 -0.3968 -0.6175 0.2996 41840TIP3 H290626 6.106 5.578 9.959 0.6405 0.9996 -0.4556 41841TIP3 OH290627 6.437 5.453 10.553 -0.2535 0.3545 0.2408 41841TIP3 H190628 6.513 5.398 10.569 0.5341 0.9253 -1.3215 41841TIP3 H290629 6.392 5.457 10.638 0.8354 -0.8869 0.9209 41842TIP3 OH290630 4.556 5.435 13.633 -0.4789 -0.3041 0.2618 41842TIP3 H190631 4.610 5.391 13.567 0.2827 1.1184 -0.1013 41842TIP3 H290632 4.531 5.365 13.694 2.8407 -0.8518 1.2001 41843TIP3 OH290633 6.660 9.860 14.219 0.4215 -0.3317 -0.2250 41843TIP3 H190634 6.631 9.827 14.134 0.4700 0.5930 -0.6221 41843TIP3 H290635 6.755 9.865 14.212 0.4493 -0.5603 -0.0028 41844TIP3 OH290636 11.685 3.370 2.198 -0.2524 0.0990 0.3749 41844TIP3 H190637 11.713 3.429 2.268 1.2096 -1.4832 1.1866 41844TIP3 H290638 11.723 3.408 2.119 0.0810 0.6241 0.7827 41845TIP3 OH290639 11.679 10.582 13.412 0.6665 0.0442 -0.0769 41845TIP3 H190640 11.609 10.639 13.443 0.2425 -0.1231 -0.7019 41845TIP3 H290641 11.683 10.597 13.318 -1.3684 -2.9427 -0.7893 41846TIP3 OH290642 9.997 9.737 13.623 -0.5901 0.2404 -0.0524 41846TIP3 H190643 10.086 9.709 13.601 0.0149 0.4253 1.9406 41846TIP3 H290644 9.989 9.824 13.584 0.4898 0.6392 0.5574 41847TIP3 OH290645 4.205 10.383 12.621 -0.1947 0.1032 -0.6264 41847TIP3 H190646 4.216 10.458 12.562 -0.1819 -0.5892 -1.5162 41847TIP3 H290647 4.229 10.417 12.707 -1.1294 1.3888 -0.8400 41848TIP3 OH290648 8.608 7.727 2.002 0.0091 0.3543 -0.7275 41848TIP3 H190649 8.601 7.766 2.090 0.0300 0.2962 -0.6996 41848TIP3 H290650 8.661 7.790 1.952 -1.1356 1.0646 -1.0911 41849TIP3 OH290651 8.841 0.535 11.890 0.1497 -0.0679 0.6878 41849TIP3 H190652 8.750 0.518 11.917 0.2006 -0.7476 0.4462 41849TIP3 H290653 8.864 0.460 11.836 0.7074 0.3335 0.3622 41850TIP3 OH290654 3.217 11.045 12.571 -1.2555 0.1760 0.1008 41850TIP3 H190655 3.306 11.014 12.553 -1.4271 -0.0086 -0.4542 41850TIP3 H290656 3.216 11.062 12.665 -0.0559 1.9512 -0.1394 41851TIP3 OH290657 5.395 7.896 3.979 -0.3057 0.5234 0.6867 41851TIP3 H190658 5.338 7.910 3.903 -1.1441 0.4697 1.3029 41851TIP3 H290659 5.382 7.804 4.003 0.2182 0.4447 0.6966 41852TIP3 OH290660 6.469 10.106 0.765 -0.2628 0.3239 0.1821 41852TIP3 H190661 6.383 10.118 0.805 -0.2242 0.4202 0.2396 41852TIP3 H290662 6.529 10.097 0.840 -0.1951 0.4625 0.1449 41853TIP3 OH290663 3.381 7.406 4.345 0.3877 1.1300 0.0543 41853TIP3 H190664 3.372 7.314 4.372 2.3006 0.3276 -1.7165 41853TIP3 H290665 3.405 7.453 4.424 0.3331 -0.0878 0.8148 41854TIP3 OH290666 5.777 7.077 10.692 0.1372 0.0077 0.2774 41854TIP3 H190667 5.786 7.161 10.646 0.9200 -0.0844 0.2460 41854TIP3 H290668 5.781 7.099 10.785 0.9910 -0.0505 0.2637 41855TIP3 OH290669 11.611 6.832 13.616 -0.4523 0.2338 0.2560 41855TIP3 H190670 11.650 6.787 13.541 0.1140 0.2816 0.5137 41855TIP3 H290671 11.615 6.768 13.687 -1.7362 -0.0997 0.0475 41856TIP3 OH290672 0.703 9.753 2.989 0.1283 0.3965 -0.6891 41856TIP3 H190673 0.746 9.667 2.998 0.2798 0.6334 1.2021 41856TIP3 H290674 0.773 9.811 2.959 1.3256 0.8307 2.5978 41857TIP3 OH290675 4.397 0.337 3.204 -0.1461 -0.2307 0.2968 41857TIP3 H190676 4.478 0.284 3.207 0.5890 0.8834 0.8520 41857TIP3 H290677 4.415 0.405 3.139 -1.8001 -1.7015 -1.8380 41858TIP3 OH290678 10.881 11.505 12.246 -0.1377 0.5416 0.0227 41858TIP3 H190679 10.965 11.494 12.201 -1.8398 -0.0898 -3.3016 41858TIP3 H290680 10.896 11.576 12.308 2.3994 1.7173 -1.7776 41859TIP3 OH290681 12.226 0.442 2.681 0.0309 0.1327 -0.1407 41859TIP3 H190682 0.035 0.505 2.664 0.4101 0.1691 1.3801 41859TIP3 H290683 12.203 0.457 2.773 -0.1442 -1.6674 0.1390 41860TIP3 OH290684 6.316 6.895 0.067 0.0367 -0.4677 -0.1291 41860TIP3 H190685 6.337 6.974 0.018 -0.9855 0.5295 0.9628 41860TIP3 H290686 6.390 6.883 0.126 0.1934 -0.3136 -0.2957 41861TIP3 OH290687 8.484 5.133 3.181 0.7763 -0.0572 -0.0042 41861TIP3 H190688 8.484 5.135 3.277 4.3423 -3.1029 0.2678 41861TIP3 H290689 8.568 5.171 3.156 0.3798 -0.3134 -1.8689 41862TIP3 OH290690 2.788 12.224 0.034 -0.5066 0.1007 0.3021 41862TIP3 H190691 2.715 12.174 14.231 0.0423 0.3209 -1.1734 41862TIP3 H290692 2.755 12.258 0.117 -2.8410 1.9096 -1.2137 41863TIP3 OH290693 3.485 5.201 13.310 0.0423 0.1529 -0.3364 41863TIP3 H190694 3.421 5.130 13.313 -0.8511 0.6855 -3.2799 41863TIP3 H290695 3.532 5.188 13.227 -0.1939 2.9116 -1.0184 41864TIP3 OH290696 7.509 9.040 5.350 -0.5364 -0.0884 0.5387 41864TIP3 H190697 7.425 9.066 5.315 1.0978 0.0919 -3.8707 41864TIP3 H290698 7.507 8.944 5.349 -0.1948 -0.1043 -1.1824 41865TIP3 OH290699 1.686 9.307 11.320 -0.3988 0.3699 -0.3012 41865TIP3 H190700 1.763 9.254 11.299 1.5323 1.6950 2.6944 41865TIP3 H290701 1.691 9.382 11.262 1.1142 0.8421 0.3856 41866TIP3 OH290702 1.404 6.214 2.306 -0.0019 -0.0106 0.3043 41866TIP3 H190703 1.333 6.262 2.349 -1.6551 -2.0330 -0.0305 41866TIP3 H290704 1.423 6.141 2.365 1.1031 -0.0921 -0.1224 41867TIP3 OH290705 7.645 2.108 10.162 0.1347 -0.5020 -0.1032 41867TIP3 H190706 7.705 2.102 10.087 -0.0507 1.0480 -0.3994 41867TIP3 H290707 7.558 2.105 10.123 -0.0739 -3.1415 0.3554 41868TIP3 OH290708 0.816 4.347 9.604 0.1922 0.4510 -0.0001 41868TIP3 H190709 0.727 4.341 9.570 0.1189 2.0229 -0.1684 41868TIP3 H290710 0.871 4.310 9.535 -0.2634 0.0457 -0.1577 41869TIP3 OH290711 8.302 5.671 10.904 0.3371 0.5532 -0.0126 41869TIP3 H190712 8.317 5.593 10.850 -0.1303 -0.1481 0.8341 41869TIP3 H290713 8.375 5.729 10.883 0.8816 -0.2553 -0.4264 41870TIP3 OH290714 3.439 0.921 3.160 0.5231 0.0569 -0.0472 41870TIP3 H190715 3.493 0.867 3.101 1.2249 -1.1616 1.6376 41870TIP3 H290716 3.499 0.986 3.195 0.8077 -0.9052 1.3432 41871TIP3 OH290717 8.193 1.318 13.145 -0.5321 -0.0626 -0.3297 41871TIP3 H190718 8.162 1.260 13.215 0.2370 1.2254 1.1309 41871TIP3 H290719 8.113 1.349 13.103 -1.1316 0.5579 1.1862 41872TIP3 OH290720 11.742 4.316 9.444 0.1094 0.0684 -0.0688 41872TIP3 H190721 11.661 4.273 9.473 1.3117 -1.9630 0.4416 41872TIP3 H290722 11.782 4.253 9.385 2.0683 0.3547 0.8867 41873TIP3 OH290723 12.052 6.506 2.208 0.1598 -0.3161 0.3738 41873TIP3 H190724 12.044 6.413 2.226 -0.4159 -0.2724 0.3575 41873TIP3 H290725 12.034 6.515 2.115 -0.2905 -0.1334 0.4738 41874TIP3 OH290726 2.355 9.817 4.714 -0.3418 -0.6658 0.0005 41874TIP3 H190727 2.401 9.837 4.632 0.2042 -0.0671 0.4394 41874TIP3 H290728 2.396 9.736 4.745 -0.0071 -0.4749 0.0686 41875TIP3 OH290729 11.594 1.670 10.430 -0.4031 -0.5796 -0.6152 41875TIP3 H190730 11.541 1.592 10.449 0.8202 -1.1400 0.6802 41875TIP3 H290731 11.556 1.738 10.486 0.6535 -1.1704 0.8679 41876TIP3 OH290732 7.026 2.518 1.493 0.5002 0.1478 0.8796 41876TIP3 H190733 7.061 2.504 1.405 -0.7975 -0.0603 0.3756 41876TIP3 H290734 7.074 2.456 1.548 2.6002 1.5090 0.6902 41877TIP3 OH290735 8.359 5.014 11.591 -0.1512 0.6056 0.4184 41877TIP3 H190736 8.424 4.995 11.659 -0.7251 0.4611 0.9354 41877TIP3 H290737 8.275 4.990 11.631 -0.5690 1.2347 -0.0723 41878TIP3 OH290738 10.488 11.229 0.583 1.0867 -0.2408 0.0916 41878TIP3 H190739 10.532 11.308 0.552 -0.6782 0.7077 -0.1747 41878TIP3 H290740 10.475 11.244 0.677 2.8506 -1.3112 0.5417 41879TIP3 OH290741 11.606 6.347 4.777 0.8057 -0.3666 -0.4739 41879TIP3 H190742 11.618 6.279 4.711 -0.1348 -1.3325 0.3281 41879TIP3 H290743 11.630 6.306 4.860 0.9782 0.5219 -0.0653 41880TIP3 OH290744 9.719 0.726 12.379 -0.6037 -0.1227 -0.1488 41880TIP3 H190745 9.756 0.813 12.362 -1.4466 0.8449 2.4507 41880TIP3 H290746 9.746 0.706 12.469 -1.0953 -2.2326 -0.4277 41881TIP3 OH290747 8.760 8.979 11.946 0.4932 -0.4985 0.0825 41881TIP3 H190748 8.852 8.962 11.926 0.2929 -2.3051 0.4728 41881TIP3 H290749 8.747 8.940 12.032 -0.9903 -1.7638 -0.6562 41882TIP3 OH290750 4.812 8.694 4.157 0.1059 -0.4487 -0.5504 41882TIP3 H190751 4.730 8.680 4.109 -1.1667 1.3416 0.9545 41882TIP3 H290752 4.792 8.667 4.247 1.7708 -1.7036 -0.5148 41883TIP3 OH290753 1.808 5.657 11.713 -0.3047 0.5764 0.3406 41883TIP3 H190754 1.746 5.585 11.697 -2.2851 1.3029 3.7202 41883TIP3 H290755 1.882 5.638 11.656 -1.7007 -2.8907 -0.5774 41884TIP3 OH290756 6.825 4.441 4.380 0.7304 0.6452 -0.4296 41884TIP3 H190757 6.819 4.437 4.475 0.6361 1.7826 -0.3670 41884TIP3 H290758 6.896 4.382 4.357 0.2028 -0.2842 0.2642 41885TIP3 OH290759 0.997 3.037 10.314 -0.3439 0.2409 0.2184 41885TIP3 H190760 1.052 2.970 10.273 -1.2966 -0.7453 0.5163 41885TIP3 H290761 0.998 3.109 10.252 -0.0821 -0.4190 -0.5686 41886TIP3 OH290762 7.954 0.708 0.919 0.2118 0.2666 -0.0958 41886TIP3 H190763 7.971 0.700 1.013 1.2156 -0.8490 -0.3511 41886TIP3 H290764 7.922 0.798 0.908 0.0191 0.3952 1.3071 41887TIP3 OH290765 8.527 4.406 4.095 -0.0523 0.3993 0.4528 41887TIP3 H190766 8.544 4.324 4.049 1.7033 0.2136 1.3248 41887TIP3 H290767 8.568 4.393 4.181 -0.7697 1.7658 1.0252 41888TIP3 OH290768 8.212 7.325 9.580 0.0128 -0.9363 0.1344 41888TIP3 H190769 8.209 7.388 9.508 -1.7226 -2.9843 -1.7639 41888TIP3 H290770 8.135 7.345 9.634 0.8826 0.1110 1.0263 41889TIP3 OH290771 1.557 0.485 1.850 0.0395 0.0117 0.5958 41889TIP3 H190772 1.507 0.563 1.876 1.6696 1.0271 0.8144 41889TIP3 H290773 1.646 0.503 1.879 0.7820 -1.2505 -0.7799 41890TIP3 OH290774 0.941 11.125 3.929 0.0625 0.4108 -0.0003 41890TIP3 H190775 0.907 11.094 3.845 -0.1356 1.4966 -0.3313 41890TIP3 H290776 0.877 11.093 3.993 -0.7432 1.0863 -0.4533 41891TIP3 OH290777 0.172 10.395 4.543 0.0397 -0.3909 0.6747 41891TIP3 H190778 0.217 10.405 4.627 1.2531 1.4814 -0.1199 41891TIP3 H290779 0.200 10.471 4.492 -1.1986 -1.1174 -1.1942 41892TIP3 OH290780 3.872 4.317 3.875 0.0535 0.0069 0.6962 41892TIP3 H190781 3.827 4.240 3.840 -0.1314 0.4936 -0.1791 41892TIP3 H290782 3.959 4.313 3.836 -0.4449 1.0430 -0.6017 41893TIP3 OH290783 3.043 4.760 3.176 0.0916 -0.2695 0.0515 41893TIP3 H190784 3.068 4.839 3.223 -0.3513 -1.7449 3.0229 41893TIP3 H290785 3.037 4.787 3.085 -0.5260 3.2270 0.9798 41894TIP3 OH290786 11.087 2.683 11.754 0.1073 -0.4799 -0.0349 41894TIP3 H190787 11.173 2.674 11.796 1.1892 -0.6442 -2.1549 41894TIP3 H290788 11.086 2.615 11.687 -0.1861 1.7212 -2.4296 41895TIP3 OH290789 8.101 0.828 1.536 0.2903 0.1353 0.0109 41895TIP3 H190790 8.068 0.738 1.524 -0.2587 0.5943 -2.6697 41895TIP3 H290791 8.187 0.817 1.576 -0.4257 -1.4729 1.2149 41896TIP3 OH290792 2.897 6.835 10.472 0.0088 0.3801 -0.0804 41896TIP3 H190793 2.894 6.832 10.567 0.6975 -0.0897 -0.0653 41896TIP3 H290794 2.980 6.793 10.449 0.9044 2.4195 -0.8041 41897TIP3 OH290795 0.851 11.466 0.530 0.3186 -0.2458 -0.2956 41897TIP3 H190796 0.804 11.402 0.583 -0.3877 0.0605 -0.5485 41897TIP3 H290797 0.853 11.428 0.443 0.2347 -0.0932 -0.3633 41898TIP3 OH290798 2.748 8.907 8.850 -0.0484 0.6864 0.6894 41898TIP3 H190799 2.807 8.835 8.825 -0.7990 0.3746 -0.2857 41898TIP3 H290800 2.798 8.986 8.832 0.8385 0.4362 1.8921 41899TIP3 OH290801 12.210 10.994 0.676 0.4343 0.1382 0.3580 41899TIP3 H190802 0.016 11.022 0.615 3.0464 -1.3144 2.3220 41899TIP3 H290803 12.226 11.045 0.755 0.9309 -1.9561 1.7031 41900TIP3 OH290804 5.962 0.268 2.590 0.6299 0.0523 0.0137 41900TIP3 H190805 5.876 0.305 2.570 1.4078 1.1706 -1.5384 41900TIP3 H290806 5.958 0.179 2.555 -0.0095 -0.0287 0.2729 41901TIP3 OH290807 2.196 8.890 2.432 -0.1826 0.0104 -0.3106 41901TIP3 H190808 2.190 8.962 2.494 1.4371 -0.1086 0.0290 41901TIP3 H290809 2.237 8.819 2.482 -0.1831 -0.5756 -1.1226 41902TIP3 OH290810 3.760 3.906 4.440 -0.3387 -0.4587 -0.0286 41902TIP3 H190811 3.787 3.816 4.419 -0.6934 -0.5655 -0.0404 41902TIP3 H290812 3.783 3.917 4.532 0.1270 -0.4011 -0.1479 41903TIP3 OH290813 11.340 8.810 4.044 -0.1927 -0.0998 -0.6388 41903TIP3 H190814 11.254 8.803 4.005 -0.6158 1.1251 0.0392 41903TIP3 H290815 11.399 8.767 3.981 -0.9573 1.0612 -2.2123 41904TIP3 OH290816 7.983 2.378 0.364 0.3126 -0.6569 0.4416 41904TIP3 H190817 7.889 2.368 0.348 0.1378 0.5696 0.5668 41904TIP3 H290818 8.017 2.289 0.367 -0.7246 -1.1006 -0.3530 41905TIP3 OH290819 9.530 6.841 11.348 0.0430 -0.7714 1.3235 41905TIP3 H190820 9.453 6.789 11.372 -1.5233 1.6794 2.0484 41905TIP3 H290821 9.602 6.778 11.344 -1.3570 -2.7263 3.7920 41906TIP3 OH290822 8.992 3.448 4.191 -0.4185 -0.5178 0.1163 41906TIP3 H190823 9.013 3.531 4.232 -1.3813 -0.1024 -0.2038 41906TIP3 H290824 8.901 3.457 4.162 -0.3518 -1.4597 -0.4572 41907TIP3 OH290825 5.502 9.109 12.194 -0.2174 0.6411 -0.2366 41907TIP3 H190826 5.459 9.074 12.116 -1.0473 2.6259 -0.7345 41907TIP3 H290827 5.465 9.059 12.266 1.4424 -2.0760 -1.1203 41908TIP3 OH290828 3.204 4.909 9.806 0.2991 -0.0856 -0.0121 41908TIP3 H190829 3.151 4.830 9.799 -0.8707 0.7189 -0.4421 41908TIP3 H290830 3.209 4.927 9.900 0.2996 -0.4732 0.0636 41909TIP3 OH290831 1.620 4.029 0.398 0.4332 0.6589 -0.1946 41909TIP3 H190832 1.704 4.071 0.418 0.5904 0.0053 0.5525 41909TIP3 H290833 1.643 3.938 0.378 -0.4117 -0.7099 4.0751 41910TIP3 OH290834 0.205 6.332 4.615 -0.2667 -0.4569 0.3460 41910TIP3 H190835 0.296 6.361 4.611 -0.4012 0.1109 1.1830 41910TIP3 H290836 0.162 6.396 4.672 -1.2037 -0.6874 -0.0858 41911TIP3 OH290837 8.778 1.987 13.183 0.4951 -0.0376 -0.3069 41911TIP3 H190838 8.720 1.946 13.248 1.4682 -0.0434 0.5898 41911TIP3 H290839 8.847 1.922 13.169 1.1542 0.6075 -0.1226 41912TIP3 OH290840 4.255 11.749 9.929 -0.1409 0.1486 -0.7240 41912TIP3 H190841 4.197 11.794 9.990 0.4221 1.7582 -1.3255 41912TIP3 H290842 4.332 11.805 9.924 -1.0790 1.4197 -4.6651 41913TIP3 OH290843 9.934 2.388 10.205 -0.1731 -0.2726 0.5758 41913TIP3 H190844 9.991 2.465 10.197 -0.6025 -0.1551 -2.5712 41913TIP3 H290845 9.851 2.422 10.238 0.4525 0.1174 1.8176 41914TIP3 OH290846 6.508 8.000 1.487 -0.2387 0.0604 0.7612 41914TIP3 H190847 6.439 8.011 1.552 0.4015 1.7121 1.1954 41914TIP3 H290848 6.563 8.078 1.496 2.0293 -1.4466 0.8431 41915TIP3 OH290849 9.823 0.114 10.201 -0.5524 -0.6995 -0.0653 41915TIP3 H190850 9.869 0.175 10.143 -1.0788 -0.8350 -0.6194 41915TIP3 H290851 9.876 0.034 10.198 0.5262 -0.0796 1.1932 41916TIP3 OH290852 0.836 3.023 10.967 -0.0743 -0.0708 -0.1998 41916TIP3 H190853 0.924 2.984 10.962 -0.3788 -0.9133 0.6790 41916TIP3 H290854 0.778 2.948 10.981 -1.1991 0.1982 -2.7486 41917TIP3 OH290855 6.528 8.592 5.169 -0.0529 0.7293 -0.1351 41917TIP3 H190856 6.595 8.652 5.202 0.5884 2.6327 -4.2640 41917TIP3 H290857 6.449 8.646 5.163 -0.0631 0.5942 -1.7575 41918TIP3 OH290858 9.142 8.415 2.115 0.7833 0.0960 0.6911 41918TIP3 H190859 9.155 8.497 2.066 1.0710 -0.7134 -0.6245 41918TIP3 H290860 9.061 8.378 2.079 0.3701 0.0343 1.6439 41919TIP3 OH290861 6.577 0.998 4.816 -0.2958 0.2573 -0.0389 41919TIP3 H190862 6.576 0.905 4.793 -1.2879 0.4338 -0.7348 41919TIP3 H290863 6.538 1.042 4.741 -1.8949 1.0164 1.1812 41920TIP3 OH290864 10.806 11.546 9.901 0.0694 0.0946 0.0112 41920TIP3 H190865 10.832 11.631 9.865 3.1480 -0.5669 0.3955 41920TIP3 H290866 10.879 11.488 9.880 -2.6800 -3.0565 -1.9043 41921TIP3 OH290867 8.669 0.156 13.795 0.1918 0.0307 0.1797 41921TIP3 H190868 8.723 0.201 13.729 -0.6261 0.3830 -0.2655 41921TIP3 H290869 8.683 0.063 13.778 -1.9590 0.0305 -2.2188 41922TIP3 OH290870 2.037 0.016 1.235 0.3031 0.6876 0.1477 41922TIP3 H190871 2.101 12.229 1.286 1.8013 0.6217 -1.6529 41922TIP3 H290872 2.073 0.105 1.229 -1.1097 1.3839 1.2469 41923TIP3 OH290873 2.319 2.459 13.847 0.7763 0.0760 0.0839 41923TIP3 H190874 2.332 2.547 13.811 -1.5498 -0.3877 -2.1236 41923TIP3 H290875 2.408 2.427 13.861 1.7081 2.4260 0.0844 41924TIP3 OH290876 4.502 6.949 10.428 0.0753 0.4434 -0.4067 41924TIP3 H190877 4.473 6.898 10.504 0.2513 0.3312 -0.4138 41924TIP3 H290878 4.421 6.978 10.386 -0.0263 0.1914 -0.3887 41925TIP3 OH290879 4.044 5.775 13.052 0.5682 -0.4904 0.0855 41925TIP3 H190880 4.025 5.834 13.125 1.2922 -2.4038 1.8922 41925TIP3 H290881 4.139 5.776 13.044 0.6242 -1.7046 0.4182 41926TIP3 OH290882 5.379 9.953 1.511 -0.2369 0.6108 0.7490 41926TIP3 H190883 5.329 9.880 1.474 1.6163 0.1031 -0.9362 41926TIP3 H290884 5.315 10.025 1.518 -1.6290 -0.5592 0.5429 41927TIP3 OH290885 1.066 7.274 9.889 -0.1583 0.2597 0.4944 41927TIP3 H190886 1.029 7.291 9.975 0.4335 0.4166 0.7233 41927TIP3 H290887 1.009 7.207 9.851 0.9483 -1.6268 1.9733 41928TIP3 OH290888 1.090 0.875 0.840 0.2517 0.2334 -0.0069 41928TIP3 H190889 1.088 0.867 0.936 0.1127 -0.8641 -0.0919 41928TIP3 H290890 1.116 0.788 0.810 -3.3439 -0.6070 -1.1362 41929TIP3 OH290891 12.054 11.498 4.048 0.1935 0.0875 -0.0704 41929TIP3 H190892 11.966 11.481 4.014 -0.3424 2.0212 0.1919 41929TIP3 H290893 12.056 11.456 4.133 -0.6067 0.2788 0.0505 41930TIP3 OH290894 8.357 6.483 11.811 -0.2985 -0.8935 -0.3750 41930TIP3 H190895 8.407 6.549 11.860 -1.3768 -0.0027 -0.4448 41930TIP3 H290896 8.358 6.514 11.721 0.4712 -1.7921 -0.6974 41931TIP3 OH290897 5.928 2.332 1.371 -0.2781 -0.1895 0.3324 41931TIP3 H190898 5.970 2.413 1.342 1.2052 -1.0411 -0.0141 41931TIP3 H290899 5.888 2.354 1.455 0.3848 0.8234 0.4001 41932TIP3 OH290900 8.127 4.443 2.010 -0.0468 -0.1091 -0.1719 41932TIP3 H190901 8.128 4.350 1.988 -0.0842 -0.2335 0.3325 41932TIP3 H290902 8.219 4.470 2.010 -0.0085 -0.2396 0.0607 41933TIP3 OH290903 4.761 0.063 10.197 -0.3458 0.4275 0.2158 41933TIP3 H190904 4.742 12.231 10.193 0.0900 0.2384 1.6890 41933TIP3 H290905 4.703 0.096 10.266 -0.2543 1.1743 -0.0582 41934TIP3 OH290906 11.363 5.317 4.829 0.1621 -0.2262 0.1569 41934TIP3 H190907 11.272 5.309 4.858 0.3209 -0.9180 0.4890 41934TIP3 H290908 11.399 5.229 4.840 1.0034 0.1549 0.4908 41935TIP3 OH290909 5.594 10.908 11.514 -0.5794 -0.1159 -0.2592 41935TIP3 H190910 5.646 10.833 11.542 0.9490 1.1515 0.4516 41935TIP3 H290911 5.659 10.973 11.486 -1.5498 2.3454 2.6916 41936TIP3 OH290912 5.342 8.091 2.473 -0.5891 0.1185 -0.4806 41936TIP3 H190913 5.349 8.106 2.379 -2.2795 1.1758 -0.4941 41936TIP3 H290914 5.249 8.072 2.487 -0.3704 -0.0100 0.9801 41937TIP3 OH290915 6.655 7.402 13.704 0.1637 -0.4794 0.1530 41937TIP3 H190916 6.717 7.473 13.689 0.0009 -0.3876 -0.0910 41937TIP3 H290917 6.680 7.334 13.641 1.2491 -1.2561 1.3707 41938TIP3 OH290918 4.249 8.163 3.918 -0.5938 0.3074 0.4434 41938TIP3 H190919 4.215 8.242 3.958 1.5800 0.6231 1.8493 41938TIP3 H290920 4.305 8.124 3.985 -0.8257 -1.9205 -0.5485 41939TIP3 OH290921 4.692 3.075 13.376 0.1432 0.4327 -0.4212 41939TIP3 H190922 4.698 3.113 13.288 -0.8200 0.3998 -0.5183 41939TIP3 H290923 4.676 3.150 13.433 1.2362 0.5106 -0.1967 41940TIP3 OH290924 2.143 11.964 9.929 0.0317 0.4322 -0.5452 41940TIP3 H190925 2.187 12.030 9.876 0.3478 0.5635 -0.1199 41940TIP3 H290926 2.139 11.887 9.872 -0.0566 0.7158 -0.9287 41941TIP3 OH290927 8.460 3.343 1.407 0.1896 0.0811 0.2913 41941TIP3 H190928 8.513 3.303 1.339 -1.6453 0.3560 -1.3710 41941TIP3 H290929 8.492 3.432 1.414 0.8233 -0.1406 0.2907 41942TIP3 OH290930 3.234 3.773 12.614 -0.3703 0.0429 -0.7061 41942TIP3 H190931 3.277 3.790 12.698 0.5359 -1.3090 -0.8654 41942TIP3 H290932 3.178 3.849 12.600 0.4748 0.9227 0.4801 41943TIP3 OH290933 8.932 1.114 3.703 -0.3078 0.1625 0.0708 41943TIP3 H190934 8.995 1.054 3.663 -0.8913 0.3623 -1.2039 41943TIP3 H290935 8.953 1.200 3.667 0.5672 0.7924 1.9399 41944TIP3 OH290936 5.043 9.392 2.569 0.4287 0.0754 0.6707 41944TIP3 H190937 5.078 9.466 2.619 2.2402 -0.8829 0.8778 41944TIP3 H290938 5.114 9.329 2.566 -0.3126 -0.7530 -1.4019 41945TIP3 OH290939 7.788 4.814 11.721 0.0770 0.3746 -0.1921 41945TIP3 H190940 7.832 4.896 11.738 -1.6477 0.9032 2.2369 41945TIP3 H290941 7.695 4.832 11.738 -0.7181 -1.4332 -2.1144 41946TIP3 OH290942 5.116 3.995 13.268 0.4417 0.0493 -0.1559 41946TIP3 H190943 5.194 4.019 13.318 0.1291 0.7607 0.0004 41946TIP3 H290944 5.063 4.074 13.268 0.6480 0.2236 -2.0210 41947TIP3 OH290945 1.695 11.453 11.339 -0.3985 -0.1697 -0.1785 41947TIP3 H190946 1.686 11.463 11.244 0.8998 2.7722 -0.1218 41947TIP3 H290947 1.785 11.423 11.351 -0.4592 -0.2256 0.1396 41948TIP3 OH290948 1.290 6.545 12.253 -0.0738 -0.2983 0.1390 41948TIP3 H190949 1.284 6.629 12.297 -0.1054 -0.1789 -0.0911 41948TIP3 H290950 1.378 6.545 12.213 0.2451 -0.7143 0.8243 41949TIP3 OH290951 9.667 10.993 2.461 0.9048 -0.1079 -0.2750 41949TIP3 H190952 9.730 10.933 2.502 0.7802 -0.1024 -0.0744 41949TIP3 H290953 9.690 11.079 2.496 1.5049 0.0603 -1.0699 41950TIP3 OH290954 10.748 3.387 0.414 -0.0172 -0.1896 -0.5674 41950TIP3 H190955 10.733 3.351 0.326 -2.1475 0.8652 -0.7119 41950TIP3 H290956 10.682 3.455 0.423 -0.1773 -0.5878 2.0586 41951TIP3 OH290957 4.803 2.027 4.741 -0.5505 0.3336 -0.1446 41951TIP3 H190958 4.899 2.027 4.736 -0.4414 -0.1385 1.4008 41951TIP3 H290959 4.776 2.100 4.685 0.6044 -0.5429 -1.9282 41952TIP3 OH290960 7.203 11.744 10.015 0.0723 0.8514 0.2808 41952TIP3 H190961 7.266 11.806 9.978 1.6308 -0.9038 -0.1251 41952TIP3 H290962 7.235 11.726 10.103 0.8558 -0.9230 -0.3235 41953TIP3 OH290963 11.615 7.132 5.760 0.5481 -0.4357 -0.0086 41953TIP3 H190964 11.686 7.170 5.709 0.1028 -0.4513 -0.6553 41953TIP3 H290965 11.543 7.195 5.750 1.0957 0.6952 2.3951 41954TIP3 OH290966 6.165 9.933 10.835 -0.1308 0.1503 -0.0256 41954TIP3 H190967 6.237 9.894 10.784 -1.2463 0.1038 -1.6584 41954TIP3 H290968 6.117 9.858 10.870 -1.6636 -0.0216 -2.2912 41955TIP3 OH290969 11.470 1.043 10.554 0.4888 -0.3501 0.4143 41955TIP3 H190970 11.563 1.048 10.533 0.5663 -0.4534 0.7300 41955TIP3 H290971 11.454 1.118 10.611 0.4292 -0.4688 0.5543 41956TIP3 OH290972 2.287 11.082 4.862 -0.8950 0.5610 0.3599 41956TIP3 H190973 2.263 11.010 4.919 -2.4195 -0.2979 -1.2669 41956TIP3 H290974 2.381 11.074 4.851 -1.1805 -2.1260 -0.9045 41957TIP3 OH290975 0.500 8.064 5.419 -0.3618 -0.5023 0.8078 41957TIP3 H190976 0.586 8.055 5.460 -0.7402 -0.8787 1.5330 41957TIP3 H290977 0.454 8.127 5.474 0.2596 1.6383 -0.9456 41958TIP3 OH290978 10.557 9.889 4.183 0.6698 -0.0440 -0.4245 41958TIP3 H190979 10.545 9.956 4.249 1.4812 -0.8225 0.5536 41958TIP3 H290980 10.473 9.884 4.138 -0.3023 -0.3161 1.3299 41959TIP3 OH290981 1.171 11.747 4.755 0.1357 -0.2409 0.4626 41959TIP3 H190982 1.249 11.706 4.718 0.5014 0.5264 0.3665 41959TIP3 H290983 1.191 11.840 4.757 -1.7573 0.3485 -2.0263 41960TIP3 OH290984 7.674 6.840 0.139 -0.1714 -0.1395 -0.0091 41960TIP3 H190985 7.677 6.810 0.230 -2.4945 -1.9398 -0.4002 41960TIP3 H290986 7.582 6.827 0.113 0.5741 -0.4561 -2.8417 41961TIP3 OH290987 8.476 3.030 1.042 0.1107 -0.2723 -0.0625 41961TIP3 H190988 8.538 3.033 0.969 -0.5345 2.0826 -0.5636 41961TIP3 H290989 8.506 2.955 1.094 0.9607 -1.6371 -2.3670 41962TIP3 OH290990 1.826 10.676 1.580 0.2795 0.0800 0.2109 41962TIP3 H190991 1.799 10.608 1.642 0.6264 -0.4212 -0.1822 41962TIP3 H290992 1.910 10.645 1.545 -0.1109 0.1520 -0.8147 41963TIP3 OH290993 10.125 7.606 4.598 -0.4807 0.3629 0.1930 41963TIP3 H190994 10.062 7.593 4.527 -1.6230 0.3263 1.1831 41963TIP3 H290995 10.164 7.692 4.580 -0.2823 0.0824 -0.8045 41964TIP3 OH290996 8.474 7.509 3.000 0.0980 0.2168 -0.2221 41964TIP3 H190997 8.549 7.497 2.942 0.9011 1.1231 0.5790 41964TIP3 H290998 8.403 7.539 2.943 -0.5866 -3.3197 -1.4819 41965TIP3 OH290999 4.095 0.960 4.947 -0.7288 0.2036 -0.2569 41965TIP3 H191000 4.050 0.885 4.908 -0.8781 0.0591 0.1781 41965TIP3 H291001 4.029 1.029 4.949 -0.4968 0.4501 -0.9503 41966TIP3 OH291002 5.940 5.989 3.387 0.3620 0.3896 0.1441 41966TIP3 H191003 6.025 5.978 3.344 0.3295 0.7792 -0.0234 41966TIP3 H291004 5.955 5.957 3.476 0.7775 0.7620 0.2102 41967TIP3 OH291005 5.454 8.823 11.936 -0.1180 -0.0322 0.8696 41967TIP3 H191006 5.456 8.776 11.853 0.1696 -1.2135 1.5164 41967TIP3 H291007 5.434 8.914 11.913 -1.4315 -0.6051 -0.3564 41968TIP3 OH291008 7.588 11.144 1.843 -0.4502 0.4178 -0.7444 41968TIP3 H191009 7.626 11.222 1.803 1.1385 -0.1305 -0.3794 41968TIP3 H291010 7.508 11.128 1.793 -0.5207 1.9433 -1.1831 41969TIP3 OH291011 9.849 8.312 1.676 0.0129 0.6726 -0.1738 41969TIP3 H191012 9.921 8.347 1.624 0.2843 1.8966 0.9614 41969TIP3 H291013 9.891 8.274 1.753 -0.4315 -0.5029 -0.4873 41970TIP3 OH291014 3.930 1.841 10.129 0.2921 -0.3432 0.5492 41970TIP3 H191015 3.881 1.765 10.097 1.4518 -0.1725 -1.8686 41970TIP3 H291016 4.003 1.803 10.178 -0.1540 -0.7096 0.9420 41971TIP3 OH291017 11.589 5.228 13.279 0.6956 -0.0875 0.3066 41971TIP3 H191018 11.591 5.134 13.298 0.0337 -0.1097 0.2854 41971TIP3 H291019 11.555 5.268 13.359 0.0132 0.0329 -0.0370 41972TIP3 OH291020 9.932 6.796 3.629 -0.5228 -0.0604 0.5235 41972TIP3 H191021 9.990 6.869 3.609 -0.4395 -0.6696 -1.8136 41972TIP3 H291022 9.988 6.718 3.622 -1.4660 -0.6296 -1.3961 41973TIP3 OH291023 2.346 11.483 1.179 -0.0068 -0.2879 0.0400 41973TIP3 H191024 2.255 11.481 1.150 0.6713 -0.7541 -2.2466 41973TIP3 H291025 2.384 11.403 1.144 1.5303 0.3840 0.0982 41974TIP3 OH291026 8.580 9.217 2.373 -0.0386 0.7380 1.2003 41974TIP3 H191027 8.611 9.193 2.285 -1.8406 0.3959 0.6003 41974TIP3 H291028 8.610 9.307 2.385 1.6694 0.2443 0.9607 41975TIP3 OH291029 2.734 6.211 14.200 0.4369 0.1001 0.0758 41975TIP3 H191030 2.793 6.171 14.136 2.5182 0.6278 1.5572 41975TIP3 H291031 2.763 6.302 14.205 -0.6132 0.4147 0.7444 41976TIP3 OH291032 5.371 8.817 2.495 -0.4464 -0.2195 -0.0174 41976TIP3 H191033 5.424 8.881 2.448 -0.1451 -0.0821 0.5086 41976TIP3 H291034 5.389 8.734 2.450 -2.0782 0.2865 -1.7505 41977TIP3 OH291035 1.409 9.989 13.417 0.8761 -0.0239 -0.5948 41977TIP3 H191036 1.319 10.020 13.426 0.7612 -0.2749 -0.8247 41977TIP3 H291037 1.418 9.922 13.485 0.2724 -1.3381 -1.7469 41978TIP3 OH291038 2.757 4.581 13.114 -0.0862 0.4211 0.0521 41978TIP3 H191039 2.828 4.530 13.074 1.8866 1.4563 2.0562 41978TIP3 H291040 2.765 4.668 13.076 -1.6825 0.0830 -1.2340 41979TIP3 OH291041 6.665 3.677 9.351 0.3444 -0.1030 0.5722 41979TIP3 H191042 6.727 3.647 9.284 0.2599 0.1610 0.3736 41979TIP3 H291043 6.590 3.619 9.341 -0.4945 1.1471 -0.8930 41980TIP3 OH291044 6.269 7.742 4.022 -0.4308 0.5520 -0.6127 41980TIP3 H191045 6.225 7.728 4.106 0.9510 -0.4805 -0.0345 41980TIP3 H291046 6.234 7.674 3.965 -1.5425 1.3952 -0.9852 41981TIP3 OH291047 3.438 10.498 3.429 -0.2131 0.7235 -0.2081 41981TIP3 H191048 3.360 10.550 3.411 -1.6762 -1.2720 -0.0470 41981TIP3 H291049 3.478 10.483 3.343 -1.7678 -0.7726 -0.7138 41982TIP3 OH291050 5.650 7.365 3.661 0.5187 0.4272 -0.2401 41982TIP3 H191051 5.622 7.429 3.596 0.4360 0.2424 -0.3871 41982TIP3 H291052 5.619 7.281 3.627 0.4050 0.3400 0.0782 41983TIP3 OH291053 0.939 5.820 13.503 -0.5363 0.5652 0.3630 41983TIP3 H191054 0.849 5.852 13.499 -0.7676 -0.1721 -2.6917 41983TIP3 H291055 0.978 5.846 13.420 0.9715 -2.0940 0.1066 41984TIP3 OH291056 7.119 1.081 13.659 -0.4815 -0.3789 -0.1855 41984TIP3 H191057 7.072 1.006 13.693 0.3336 -0.4883 0.7434 41984TIP3 H291058 7.069 1.108 13.581 -1.5144 -1.0581 0.2275 41985TIP3 OH291059 11.489 11.194 10.220 0.0062 -0.0725 0.0746 41985TIP3 H191060 11.543 11.179 10.297 -1.6578 3.1588 2.0805 41985TIP3 H291061 11.409 11.144 10.236 -0.5090 0.9309 0.6730 41986TIP3 OH291062 9.855 6.934 11.308 -0.3592 -0.5271 -0.1418 41986TIP3 H191063 9.851 6.853 11.258 -0.5137 -1.2593 1.0088 41986TIP3 H291064 9.880 7.001 11.244 0.2118 -1.5527 -1.0306 41987TIP3 OH291065 6.091 9.825 3.272 0.3335 -0.2756 0.4754 41987TIP3 H191066 6.054 9.910 3.249 0.6086 -0.4919 -0.8373 41987TIP3 H291067 6.136 9.840 3.355 -0.6006 0.5695 0.8467 41988TIP3 OH291068 0.259 0.536 2.067 -0.7396 -0.0750 -0.5972 41988TIP3 H191069 0.324 0.548 1.997 -0.5744 -0.4955 -0.5153 41988TIP3 H291070 0.245 0.625 2.101 0.4794 -0.0884 -0.0084 41989TIP3 OH291071 7.511 6.147 12.574 -0.1445 -0.5252 -0.4813 41989TIP3 H191072 7.475 6.229 12.607 -0.0430 -0.7317 0.1562 41989TIP3 H291073 7.437 6.103 12.533 -0.3371 -0.3806 -0.2905 41990TIP3 OH291074 1.500 7.023 14.131 0.0182 0.1766 -0.1632 41990TIP3 H191075 1.420 7.074 14.118 -0.3755 -0.4957 -0.4457 41990TIP3 H291076 1.562 7.085 14.168 -0.8300 0.5659 0.6481 41991TIP3 OH291077 10.632 11.375 10.626 -0.1006 0.0162 -0.5477 41991TIP3 H191078 10.699 11.321 10.584 -0.1300 0.0325 -0.6162 41991TIP3 H291079 10.579 11.409 10.554 2.1439 3.1865 -0.8606 41992TIP3 OH291080 7.197 4.784 12.630 0.4257 -0.0311 0.5579 41992TIP3 H191081 7.103 4.800 12.622 0.4456 0.8686 1.9040 41992TIP3 H291082 7.211 4.770 12.724 1.6218 -0.2900 0.3526 41993TIP3 OH291083 9.603 11.296 12.453 0.3451 -0.2427 0.1501 41993TIP3 H191084 9.681 11.242 12.463 -1.4590 -2.9055 0.6791 41993TIP3 H291085 9.586 11.297 12.359 -0.0454 -1.3222 0.1958 41994TIP3 OH291086 4.079 6.691 2.792 -0.0016 0.5707 0.0030 41994TIP3 H191087 4.026 6.611 2.791 0.7536 0.0649 -1.3031 41994TIP3 H291088 4.168 6.660 2.810 0.0867 1.2709 0.8006 41995TIP3 OH291089 8.104 10.616 0.199 -0.5351 -0.1638 -0.1423 41995TIP3 H191090 8.156 10.626 0.119 0.2572 1.6172 0.5597 41995TIP3 H291091 8.019 10.586 0.167 0.2284 -0.9916 -1.5099 41996TIP3 OH291092 2.141 0.833 11.542 0.6208 -0.4343 -0.3313 41996TIP3 H191093 2.214 0.802 11.596 1.0621 0.2034 -0.5527 41996TIP3 H291094 2.065 0.829 11.601 1.2538 1.1487 0.6608 41997TIP3 OH291095 7.453 1.536 12.327 0.4026 0.0493 0.6428 41997TIP3 H191096 7.428 1.620 12.289 3.2142 1.1479 0.9326 41997TIP3 H291097 7.475 1.481 12.252 0.6394 0.3364 0.4989 41998TIP3 OH291098 3.990 4.457 12.527 0.7194 -0.4307 0.2482 41998TIP3 H191099 3.938 4.422 12.455 0.4005 -0.4862 0.5049 41998TIP3 H291100 4.052 4.386 12.548 0.2456 -0.7515 0.5944 41999TIP3 OH291101 4.517 3.538 10.797 -0.2978 -0.3605 0.2440 41999TIP3 H191102 4.570 3.617 10.789 -1.3056 0.5287 1.7424 41999TIP3 H291103 4.442 3.553 10.740 0.0862 -0.7662 -0.3774 42000TIP3 OH291104 3.152 2.710 10.820 1.0101 -0.7014 -0.2465 42000TIP3 H191105 3.101 2.791 10.821 -0.3464 -1.4444 -2.5583 42000TIP3 H291106 3.086 2.641 10.827 2.0290 -1.6347 0.2884 42001TIP3 OH291107 9.970 3.205 3.911 0.1036 0.3922 0.1266 42001TIP3 H191108 9.986 3.185 4.003 4.1373 -0.4118 -0.5713 42001TIP3 H291109 9.967 3.119 3.868 0.1310 0.8054 -0.7197 42002TIP3 OH291110 2.917 5.396 11.163 0.3336 -0.1959 0.1075 42002TIP3 H191111 2.859 5.375 11.090 -0.5224 1.5354 0.2491 42002TIP3 H291112 2.884 5.344 11.236 -0.9817 0.6749 0.1542 42003TIP3 OH291113 1.861 12.099 13.516 0.1832 0.2758 0.0238 42003TIP3 H191114 1.800 12.150 13.569 -1.4525 0.6701 -2.1000 42003TIP3 H291115 1.855 12.138 13.429 0.0974 -2.4800 -1.3068 42004TIP3 OH291116 11.756 8.389 4.007 -0.0030 0.0964 -0.1982 42004TIP3 H191117 11.725 8.473 4.041 -0.4818 0.2355 -0.9338 42004TIP3 H291118 11.844 8.379 4.042 -0.5186 0.1552 1.1799 42005TIP3 OH291119 6.238 11.875 3.348 -0.0034 -0.3344 -0.5554 42005TIP3 H191120 6.193 11.958 3.364 -1.6960 -1.1237 -0.9444 42005TIP3 H291121 6.188 11.811 3.400 0.4242 -1.3198 -1.3243 42006TIP3 OH291122 8.813 9.010 13.041 0.3340 0.2990 -0.8399 42006TIP3 H191123 8.731 9.029 13.087 0.1336 -3.4322 0.6808 42006TIP3 H291124 8.876 9.071 13.080 -0.5036 -0.6480 2.3607 42007TIP3 OH291125 4.007 4.420 11.472 0.0828 -0.6654 0.1793 42007TIP3 H191126 3.986 4.455 11.385 1.5457 -2.3487 -0.9122 42007TIP3 H291127 4.059 4.489 11.514 -0.7144 0.1997 -0.2223 42008TIP3 OH291128 0.440 2.808 1.286 0.0176 0.7112 0.2610 42008TIP3 H191129 0.484 2.820 1.370 0.1100 -1.0858 0.5139 42008TIP3 H291130 0.508 2.771 1.229 -0.5269 0.1863 -0.0562 42009TIP3 OH291131 1.129 10.599 1.060 0.3266 0.1322 -0.2340 42009TIP3 H191132 1.211 10.615 1.106 -0.6738 -1.2424 2.2043 42009TIP3 H291133 1.075 10.676 1.078 -0.5710 -0.9750 2.2834 42010TIP3 OH291134 9.453 7.713 13.896 -0.5532 -0.2559 0.5459 42010TIP3 H191135 9.497 7.628 13.888 0.6897 0.2383 1.6765 42010TIP3 H291136 9.510 7.773 13.848 -0.4468 0.2475 1.2915 42011TIP3 OH291137 5.108 0.243 4.993 -0.1843 0.3125 0.3171 42011TIP3 H191138 5.179 0.275 5.049 -0.6246 -1.0504 1.7056 42011TIP3 H291139 5.042 0.210 5.054 -1.7079 0.8629 -0.9651 42012TIP3 OH291140 10.557 11.471 0.424 -0.0908 -0.6016 0.0674 42012TIP3 H191141 10.473 11.516 0.427 0.2294 0.0196 -0.1928 42012TIP3 H291142 10.571 11.451 0.332 0.7201 0.6002 -0.0955 42013TIP3 OH291143 0.300 10.343 10.688 0.4871 -0.1095 -0.5148 42013TIP3 H191144 0.302 10.421 10.634 0.3108 1.4715 1.6288 42013TIP3 H291145 0.387 10.305 10.680 1.9551 2.5441 1.3806 42014TIP3 OH291146 12.050 0.220 3.405 -0.0011 0.4207 -0.2723 42014TIP3 H191147 11.957 0.196 3.411 -0.1025 0.3163 -1.9962 42014TIP3 H291148 12.077 0.194 3.317 1.3131 1.7052 -0.2938 42015TIP3 OH291149 2.280 11.870 11.648 -0.6910 0.4350 -0.7763 42015TIP3 H191150 2.279 11.893 11.555 -1.5098 0.2394 -0.8151 42015TIP3 H291151 2.372 11.882 11.673 0.0063 -1.5100 -2.0978 42016TIP3 OH291152 0.313 6.042 5.679 -0.0394 0.0967 -0.1065 42016TIP3 H191153 0.321 6.009 5.589 -0.5590 1.7346 -0.8010 42016TIP3 H291154 0.360 6.125 5.678 1.4210 -0.6430 1.6263 42017TIP3 OH291155 1.759 5.212 10.482 0.4457 -0.2258 -0.3388 42017TIP3 H191156 1.679 5.204 10.431 1.3480 0.2182 -1.9013 42017TIP3 H291157 1.787 5.303 10.468 0.5038 0.0423 1.3286 42018TIP3 OH291158 4.004 1.432 11.007 0.0056 -1.4578 0.8788 42018TIP3 H191159 4.086 1.403 11.047 0.7827 0.8533 1.0898 42018TIP3 H291160 3.936 1.387 11.057 1.0721 -4.1804 0.0911 42019TIP3 OH291161 4.441 5.224 13.737 0.3574 -0.2409 -0.2499 42019TIP3 H191162 4.417 5.210 13.645 -2.7348 -2.2011 0.6884 42019TIP3 H291163 4.403 5.149 13.783 2.0719 0.5230 2.6296 42020TIP3 OH291164 3.634 1.802 9.074 0.2721 -0.1362 0.4675 42020TIP3 H191165 3.560 1.862 9.076 -0.3654 -0.8828 -0.0568 42020TIP3 H291166 3.638 1.771 8.983 0.1778 -1.3727 0.8649 42021TIP3 OH291167 1.798 7.068 12.320 0.0372 -0.1714 0.0532 42021TIP3 H191168 1.729 7.116 12.364 -1.5080 -1.3588 -0.9585 42021TIP3 H291169 1.805 7.110 12.234 2.1690 1.3536 0.9052 42022TIP3 OH291170 1.490 9.318 13.891 -0.1667 0.4342 -0.1932 42022TIP3 H191171 1.421 9.252 13.893 2.5811 -2.7037 1.8398 42022TIP3 H291172 1.554 9.284 13.828 0.1987 2.5522 -1.0492 42023TIP3 OH291173 8.211 7.335 10.262 0.2299 0.0252 -0.4495 42023TIP3 H191174 8.156 7.283 10.321 1.0234 -0.3493 -0.0364 42023TIP3 H291175 8.280 7.276 10.234 1.6739 1.0735 0.7377 42024TIP3 OH291176 3.838 11.457 11.706 -0.0111 -0.0188 0.5099 42024TIP3 H191177 3.746 11.481 11.718 0.0437 1.2278 -1.1974 42024TIP3 H291178 3.886 11.510 11.769 -0.3621 0.2615 0.5414 42025TIP3 OH291179 6.096 4.186 13.700 -0.1660 -0.5389 -0.0796 42025TIP3 H191180 6.063 4.267 13.738 -0.8718 -1.4109 1.2016 42025TIP3 H291181 6.163 4.215 13.637 0.4607 0.9838 1.2211 42026TIP3 OH291182 2.381 0.665 2.233 -0.1756 0.3192 -0.5085 42026TIP3 H191183 2.459 0.634 2.279 0.3512 0.8351 -1.0293 42026TIP3 H291184 2.322 0.695 2.302 0.3759 0.5764 -0.1441 42027TIP3 OH291185 5.279 3.237 9.897 -0.6605 -1.0538 0.0614 42027TIP3 H191186 5.371 3.211 9.905 -0.3026 0.0589 -0.3229 42027TIP3 H291187 5.262 3.238 9.803 -0.6634 0.1065 0.0707 42028TIP3 OH291188 6.621 3.218 2.369 0.5341 -0.8324 0.6688 42028TIP3 H191189 6.631 3.313 2.379 1.3795 -1.0414 2.1809 42028TIP3 H291190 6.531 3.206 2.340 1.2216 0.5724 -2.3908 42029TIP3 OH291191 10.623 8.333 2.588 0.3377 -0.0935 -0.6999 42029TIP3 H191192 10.693 8.300 2.645 0.7930 -0.1146 -1.2647 42029TIP3 H291193 10.647 8.304 2.500 -0.6665 -0.5680 -0.8319 42030TIP3 OH291194 0.265 0.534 0.949 -0.0410 -0.5053 -0.3227 42030TIP3 H191195 0.188 0.536 0.893 0.6053 2.2089 -1.3012 42030TIP3 H291196 0.238 0.580 1.028 1.2238 3.4710 -1.9235 42031TIP3 OH291197 5.354 4.240 11.305 -0.4896 0.0493 0.8215 42031TIP3 H191198 5.290 4.293 11.352 -0.2039 0.6911 0.5188 42031TIP3 H291199 5.321 4.151 11.310 -1.9247 0.4872 -0.1570 42032TIP3 OH291200 5.528 3.403 1.868 -0.2670 0.7008 0.4812 42032TIP3 H191201 5.502 3.475 1.925 -0.3982 -0.0433 1.3814 42032TIP3 H291202 5.474 3.415 1.789 -1.5930 0.5864 1.3321 42033TIP3 OH291203 5.868 7.266 10.380 0.4603 0.9252 -0.6375 42033TIP3 H191204 5.864 7.342 10.438 -0.2550 0.4392 -0.0264 42033TIP3 H291205 5.960 7.240 10.383 1.1075 2.7886 -2.2565 42034TIP3 OH291206 0.384 0.851 10.149 0.6961 0.0266 -0.3604 42034TIP3 H191207 0.383 0.766 10.105 -1.3763 -0.7127 0.9400 42034TIP3 H291208 0.447 0.841 10.220 0.5689 -0.3864 -0.3028 42035TIP3 OH291209 9.297 6.928 1.113 -0.8248 0.0992 0.3667 42035TIP3 H191210 9.337 6.891 1.192 -1.3508 -0.2223 0.4834 42035TIP3 H291211 9.369 6.976 1.071 -0.2304 -0.7185 0.4199 42036TIP3 OH291212 0.379 5.859 3.029 -0.3734 0.6067 0.0868 42036TIP3 H191213 0.355 5.951 3.022 1.1278 1.0329 0.1637 42036TIP3 H291214 0.298 5.812 3.012 -0.6929 1.8862 -2.3877 42037TIP3 OH291215 4.758 2.544 10.931 0.1224 0.1371 0.3853 42037TIP3 H191216 4.693 2.568 10.997 -0.2485 0.8693 -0.2374 42037TIP3 H291217 4.817 2.619 10.926 -1.8960 1.7187 -2.6322 42038TIP3 OH291218 2.748 10.266 5.277 -0.2904 0.4783 1.0012 42038TIP3 H191219 2.716 10.222 5.198 -0.3402 -0.1351 1.3587 42038TIP3 H291220 2.720 10.357 5.266 -0.4210 0.3701 0.3765 42039TIP3 OH291221 8.411 4.494 2.007 0.3488 0.2208 0.1743 42039TIP3 H191222 8.439 4.422 2.065 0.4168 -0.4575 -0.6836 42039TIP3 H291223 8.443 4.468 1.921 1.2810 1.7880 0.0137 42040TIP3 OH291224 1.839 1.717 1.252 0.1321 -0.1897 0.2778 42040TIP3 H191225 1.777 1.678 1.313 0.1148 0.3000 0.5776 42040TIP3 H291226 1.853 1.805 1.285 0.5283 -0.0959 -0.1296 42041TIP3 OH291227 10.435 9.321 12.979 0.1056 0.0992 -0.3122 42041TIP3 H191228 10.470 9.393 12.928 0.1408 1.1807 1.1536 42041TIP3 H291229 10.340 9.335 12.980 -0.0062 -0.5789 -1.0311 42042TIP3 OH291230 5.621 5.939 11.965 0.1358 0.1217 -1.1079 42042TIP3 H191231 5.564 5.910 12.037 -0.2665 1.5097 -0.8229 42042TIP3 H291232 5.709 5.934 12.001 -0.0614 0.7770 -0.5031 42043TIP3 OH291233 0.498 5.150 9.518 -0.2700 -0.2202 -0.0049 42043TIP3 H191234 0.552 5.217 9.560 -0.1656 -0.7262 0.6971 42043TIP3 H291235 0.522 5.069 9.562 0.7294 -1.0009 -1.8806 42044TIP3 OH291236 10.288 0.892 5.309 -0.2474 0.1280 0.3333 42044TIP3 H191237 10.353 0.932 5.366 -2.1581 1.5323 1.6455 42044TIP3 H291238 10.298 0.937 5.225 1.9728 -1.3100 -0.2379 42045TIP3 OH291239 7.129 8.663 3.736 -0.3134 0.1430 -0.0979 42045TIP3 H191240 7.076 8.675 3.657 -0.9066 -0.7349 0.1580 42045TIP3 H291241 7.170 8.748 3.750 -1.4878 0.7871 -0.4279 42046TIP3 OH291242 5.802 8.914 4.695 0.3098 -0.2450 0.2134 42046TIP3 H191243 5.785 9.002 4.729 0.1344 -0.4297 0.6131 42046TIP3 H291244 5.828 8.864 4.772 -0.7031 -0.8277 0.1941 42047TIP3 OH291245 1.173 1.088 13.348 0.0316 0.7302 -0.0481 42047TIP3 H191246 1.082 1.097 13.378 -0.0054 -0.4418 0.2423 42047TIP3 H291247 1.225 1.107 13.425 -0.0588 -1.9727 0.7737 42048TIP3 OH291248 1.727 11.377 1.585 -0.3869 -0.2584 -0.2700 42048TIP3 H191249 1.749 11.412 1.671 0.9209 1.4092 -1.2244 42048TIP3 H291250 1.789 11.306 1.571 -0.8816 -0.8145 0.3235 42049TIP3 OH291251 3.765 6.306 10.233 0.1739 0.2196 -0.0891 42049TIP3 H191252 3.764 6.379 10.171 -1.2734 1.3853 1.1889 42049TIP3 H291253 3.846 6.259 10.214 0.1601 0.9636 -2.3031 42050TIP3 OH291254 6.460 5.983 10.406 -0.0278 -0.1312 -0.6496 42050TIP3 H191255 6.539 6.033 10.385 -1.3787 2.0256 -1.0428 42050TIP3 H291256 6.435 6.014 10.493 -0.4053 -0.8342 -0.5034 42051TIP3 OH291257 10.809 11.605 12.958 -0.3717 0.3016 0.1480 42051TIP3 H191258 10.740 11.542 12.937 -1.1801 1.7585 -1.8635 42051TIP3 H291259 10.772 11.690 12.934 1.4814 1.3251 0.7456 42052TIP3 OH291260 0.661 7.619 0.959 0.4190 -0.1067 0.3939 42052TIP3 H191261 0.617 7.674 0.894 0.7648 -0.7121 -0.3733 42052TIP3 H291262 0.603 7.621 1.036 0.2275 0.9794 0.2291 42053TIP3 OH291263 0.302 9.937 10.374 0.5542 0.5370 0.2335 42053TIP3 H191264 0.329 9.985 10.452 -0.9172 0.5217 0.7726 42053TIP3 H291265 0.265 9.855 10.407 1.3915 -0.1994 -0.5852 42054TIP3 OH291266 8.673 2.835 3.120 0.2307 -0.1476 -0.2330 42054TIP3 H191267 8.743 2.813 3.182 0.5807 -1.0700 -0.9368 42054TIP3 H291268 8.622 2.903 3.165 0.0446 -1.2882 1.3740 42055TIP3 OH291269 7.742 1.235 9.715 -0.0041 -0.1904 -0.0886 42055TIP3 H191270 7.667 1.263 9.769 -0.5787 -2.0712 0.1855 42055TIP3 H291271 7.703 1.208 9.632 0.6009 0.4216 -0.5848 42056TIP3 OH291272 12.169 2.838 2.801 0.5851 0.8657 0.1309 42056TIP3 H191273 12.212 2.892 2.735 -1.7340 1.6422 -0.8321 42056TIP3 H291274 12.132 2.900 2.863 0.6938 0.2258 0.8572 42057TIP3 OH291275 9.805 8.780 11.111 0.2913 -0.2980 -0.3565 42057TIP3 H191276 9.887 8.817 11.076 -0.0733 1.3234 0.3656 42057TIP3 H291277 9.773 8.722 11.043 1.1985 0.3391 -1.3574 42058TIP3 OH291278 6.960 4.284 10.254 -0.1768 -0.2994 0.6788 42058TIP3 H191279 6.998 4.289 10.341 0.6307 0.4264 0.2946 42058TIP3 H291280 6.980 4.369 10.214 -2.7048 0.3890 0.6650 42059TIP3 OH291281 1.598 8.804 3.203 0.0242 -0.6605 -0.4128 42059TIP3 H191282 1.568 8.741 3.269 1.3236 -0.2217 0.6292 42059TIP3 H291283 1.519 8.823 3.151 -1.2015 -0.5180 1.4139 42060TIP3 OH291284 9.216 5.704 13.106 0.5615 -0.1766 0.4108 42060TIP3 H191285 9.154 5.695 13.179 -0.3541 1.1310 -0.1774 42060TIP3 H291286 9.236 5.797 13.103 0.8983 -0.2748 -0.7630 42061TIP3 OH291287 8.209 5.063 12.153 0.3013 -0.6659 0.4715 42061TIP3 H191288 8.206 4.983 12.205 0.2262 -1.2909 -0.4696 42061TIP3 H291289 8.210 5.033 12.062 1.1770 0.3841 0.1101 42062TIP3 OH291290 3.909 0.776 5.179 -0.0879 -0.1520 0.4206 42062TIP3 H191291 3.850 0.702 5.198 -1.0096 0.5322 0.2865 42062TIP3 H291292 3.993 0.734 5.158 -0.8392 -1.2248 -0.5996 42063TIP3 OH291293 10.561 3.031 12.740 -0.0660 0.0212 0.6784 42063TIP3 H191294 10.523 3.117 12.720 -0.9467 -0.6805 -0.8713 42063TIP3 H291295 10.520 3.006 12.823 -2.6493 -0.4266 -0.6157 42064TIP3 OH291296 4.330 4.748 3.322 -0.0016 -0.1327 -0.1772 42064TIP3 H191297 4.266 4.736 3.252 -0.8849 0.0850 0.5803 42064TIP3 H291298 4.302 4.690 3.392 0.2704 0.4240 0.4055 42065TIP3 OH291299 8.707 3.088 2.227 0.1729 0.1164 -0.2904 42065TIP3 H191300 8.655 3.164 2.252 1.3070 0.8845 -0.2484 42065TIP3 H291301 8.713 3.093 2.132 -3.6117 -2.4717 -0.9192 42066TIP3 OH291302 3.804 8.955 9.398 -0.5567 0.5415 -0.7864 42066TIP3 H191303 3.843 8.875 9.364 -0.5007 1.1650 -2.2824 42066TIP3 H291304 3.713 8.933 9.413 0.4235 -1.3323 4.0285 42067TIP3 OH291305 5.936 2.787 2.343 -0.3308 0.3066 0.1843 42067TIP3 H191306 5.888 2.751 2.269 0.5835 -0.3295 -0.1185 42067TIP3 H291307 5.982 2.863 2.307 -0.3450 0.3427 0.2412 42068TIP3 OH291308 11.056 3.195 12.688 0.3899 -0.0446 -0.3663 42068TIP3 H191309 11.151 3.184 12.677 0.1950 -1.1291 -1.0923 42068TIP3 H291310 11.048 3.272 12.743 1.7547 -0.8732 1.0830 42069TIP3 OH291311 6.717 9.230 9.590 -0.6359 -0.5422 -0.4126 42069TIP3 H191312 6.747 9.298 9.651 -0.9777 0.3554 -1.2077 42069TIP3 H291313 6.720 9.149 9.640 1.4168 -0.2219 0.0682 42070TIP3 OH291314 0.914 0.405 2.000 0.2841 0.2645 0.3882 42070TIP3 H191315 0.951 0.493 1.989 -1.2131 0.8706 -0.0186 42070TIP3 H291316 0.833 0.407 1.951 0.1437 -1.3179 0.5176 42071TIP3 OH291317 6.985 4.732 11.913 0.5800 0.3977 -0.3561 42071TIP3 H191318 6.927 4.671 11.866 1.6604 -0.5481 -0.5239 42071TIP3 H291319 6.938 4.752 11.993 0.3046 -0.9219 -0.1542 42072TIP3 OH291320 9.033 6.931 0.569 0.3055 -0.3943 0.4650 42072TIP3 H191321 9.123 6.897 0.576 1.4261 1.9847 -1.0027 42072TIP3 H291322 9.023 6.953 0.476 -0.7273 1.9296 1.0452 42073TIP3 OH291323 2.293 7.623 3.542 0.5052 0.7332 0.0179 42073TIP3 H191324 2.307 7.716 3.555 1.2424 0.5276 0.7517 42073TIP3 H291325 2.360 7.580 3.595 -1.2330 -0.2480 1.5493 42074TIP3 OH291326 4.744 1.784 11.713 0.1720 -0.6410 -0.7488 42074TIP3 H191327 4.770 1.871 11.746 0.6011 0.2427 -3.2186 42074TIP3 H291328 4.696 1.802 11.633 -1.4387 -2.6565 -0.3216 42075TIP3 OH291329 7.353 0.625 2.926 0.5514 -0.2757 -0.0061 42075TIP3 H191330 7.301 0.609 2.847 0.2151 0.9979 -0.0599 42075TIP3 H291331 7.289 0.628 2.997 0.8768 -1.6685 0.3695 42076TIP3 OH291332 4.913 8.040 4.640 -0.1415 -0.0470 -0.4416 42076TIP3 H191333 4.819 8.045 4.659 -0.3948 0.3478 -1.6944 42076TIP3 H291334 4.926 8.102 4.569 0.5681 -2.0018 -2.1341 42077TIP3 OH291335 2.445 0.924 10.561 -0.5072 0.2418 -0.4948 42077TIP3 H191336 2.429 0.942 10.654 -0.7926 1.0600 -0.6943 42077TIP3 H291337 2.532 0.960 10.544 0.0209 -0.9186 -0.2825 42078TIP3 OH291338 11.312 8.813 1.221 -0.0805 0.1452 -0.4039 42078TIP3 H191339 11.284 8.772 1.303 -0.8559 0.5520 -0.4591 42078TIP3 H291340 11.241 8.794 1.159 0.6780 -0.5028 -1.1033 42079TIP3 OH291341 2.362 8.213 14.077 -0.6401 -0.6300 0.5183 42079TIP3 H191342 2.400 8.129 14.104 -0.5363 -0.5666 0.5656 42079TIP3 H291343 2.377 8.218 13.983 3.1992 1.2682 1.0442 42080TIP3 OH291344 4.910 0.861 6.053 0.3048 -0.0107 0.2258 42080TIP3 H191345 4.954 0.946 6.052 0.3919 -0.0513 0.5970 42080TIP3 H291346 4.978 0.799 6.025 0.2904 0.0187 0.1260 42081TIP3 OH291347 5.715 4.664 14.007 -0.0619 0.0417 0.2458 42081TIP3 H191348 5.702 4.756 13.987 0.9069 0.2523 0.5109 42081TIP3 H291349 5.697 4.618 13.925 -0.4624 0.4714 0.0909 42082TIP3 OH291350 3.308 4.728 1.016 0.2926 -0.0327 -0.0943 42082TIP3 H191351 3.393 4.697 1.047 1.0606 1.3639 -0.6980 42082TIP3 H291352 3.291 4.808 1.065 0.8609 1.4306 -2.1176 42083TIP3 OH291353 9.185 6.870 9.891 0.2742 0.1723 0.0003 42083TIP3 H191354 9.193 6.959 9.858 0.2005 -0.2748 -1.2826 42083TIP3 H291355 9.275 6.840 9.902 0.3105 0.0473 -0.6029 42084TIP3 OH291356 11.262 0.589 10.739 0.1575 0.7072 -0.0076 42084TIP3 H191357 11.213 0.668 10.716 0.5931 0.6113 -1.3474 42084TIP3 H291358 11.234 0.524 10.674 1.2075 0.3168 -0.0879 42085TIP3 OH291359 10.249 8.189 0.051 -0.6083 -0.5909 0.1415 42085TIP3 H191360 10.189 8.157 14.217 -1.5546 -1.1660 1.2311 42085TIP3 H291361 10.224 8.281 0.063 -0.1264 -0.3549 -0.6103 42086TIP3 OH291362 8.816 8.412 9.806 -0.1020 0.1244 0.2177 42086TIP3 H191363 8.831 8.506 9.816 -1.0784 0.3513 -0.3174 42086TIP3 H291364 8.871 8.387 9.731 -0.5150 0.4487 -0.1963 42087TIP3 OH291365 7.287 8.300 11.890 -0.4964 -0.2152 -0.4718 42087TIP3 H191366 7.300 8.206 11.877 0.8680 -0.2965 1.1585 42087TIP3 H291367 7.230 8.326 11.818 -0.4972 -2.1887 -1.2552 42088TIP3 OH291368 3.870 6.228 13.579 0.3520 0.3229 -0.4241 42088TIP3 H191369 3.804 6.260 13.517 -1.2870 -3.1491 -0.6839 42088TIP3 H291370 3.941 6.196 13.525 1.1475 1.6941 -0.2363 42089TIP3 OH291371 4.768 9.442 13.297 0.5652 -0.2107 0.4280 42089TIP3 H191372 4.735 9.444 13.207 -2.8772 0.4204 1.5424 42089TIP3 H291373 4.794 9.532 13.315 2.3418 -0.5585 -0.2198 42090TIP3 OH291374 10.966 0.501 12.990 0.1397 0.7160 -0.6775 42090TIP3 H191375 10.879 0.483 12.956 0.1676 0.8993 -0.8459 42090TIP3 H291376 11.023 0.498 12.913 0.1796 1.2755 -0.6754 42091TIP3 OH291377 11.447 1.105 13.527 0.3125 0.0867 -0.0680 42091TIP3 H191378 11.486 1.073 13.445 2.7642 1.9041 0.2598 42091TIP3 H291379 11.396 1.181 13.500 -1.2366 -0.9653 -0.2064 42092TIP3 OH291380 9.067 6.694 12.112 -0.7662 0.1797 -0.2597 42092TIP3 H191381 9.128 6.628 12.145 0.0266 0.8387 -0.3821 42092TIP3 H291382 9.123 6.763 12.076 -1.5130 1.7431 1.3973 42093TIP3 OH291383 8.602 9.356 0.897 -0.1132 -0.1873 -0.4278 42093TIP3 H191384 8.639 9.283 0.945 1.7965 0.3592 -0.9950 42093TIP3 H291385 8.543 9.316 0.833 0.6827 -1.2014 -0.5339 42094TIP3 OH291386 5.577 1.512 2.634 -0.1686 0.3307 0.4169 42094TIP3 H191387 5.563 1.571 2.560 -1.5331 -1.3418 -0.7596 42094TIP3 H291388 5.638 1.446 2.600 -2.6149 -1.8190 -0.1759 42095TIP3 OH291389 8.965 11.836 0.640 -0.1438 0.1201 0.9131 42095TIP3 H191390 8.913 11.868 0.714 -1.2552 -2.1530 1.2172 42095TIP3 H291391 8.921 11.869 0.562 -1.2202 -0.5830 1.2111 42096TIP3 OH291392 1.176 0.048 5.549 0.6182 0.1473 0.0995 42096TIP3 H191393 1.111 0.093 5.603 -1.1185 -0.6830 -1.2161 42096TIP3 H291394 1.184 12.223 5.589 0.6785 0.1411 0.0734 42097TIP3 OH291395 10.578 0.759 11.842 0.1344 0.3819 -0.2423 42097TIP3 H191396 10.662 0.739 11.800 1.0967 0.1831 1.6280 42097TIP3 H291397 10.556 0.846 11.810 1.9147 1.1356 0.4101 42098TIP3 OH291398 0.714 3.224 10.465 0.4262 -0.4738 -0.1823 42098TIP3 H191399 0.653 3.297 10.459 2.2667 1.3498 1.5767 42098TIP3 H291400 0.705 3.179 10.381 -0.0932 2.3648 -1.7964 42099TIP3 OH291401 1.045 2.775 13.021 0.0581 -0.8837 0.0977 42099TIP3 H191402 1.067 2.795 13.112 -0.0228 -0.5483 0.0487 42099TIP3 H291403 1.129 2.761 12.978 0.4403 2.4935 -0.5792 42100TIP3 OH291404 3.527 2.448 0.690 0.4641 0.0701 -0.3884 42100TIP3 H191405 3.520 2.386 0.763 0.7746 1.9833 1.3607 42100TIP3 H291406 3.621 2.465 0.681 0.3840 0.3022 -0.8275 42101TIP3 OH291407 3.834 12.106 10.557 0.3581 -0.3870 0.1830 42101TIP3 H191408 3.770 12.139 10.494 0.0442 -0.3663 0.5100 42101TIP3 H291409 3.797 12.127 10.642 0.8459 -0.2966 0.3742 42102TIP3 OH291410 6.586 11.152 9.780 0.0900 -0.0226 0.4656 42102TIP3 H191411 6.543 11.236 9.767 -1.5331 -0.9755 -0.7880 42102TIP3 H291412 6.576 11.133 9.873 2.3286 2.0423 1.2391 42103TIP3 OH291413 6.728 4.401 10.114 -0.5842 0.0909 -0.4576 42103TIP3 H191414 6.707 4.430 10.203 0.6859 -0.6462 0.1125 42103TIP3 H291415 6.805 4.344 10.124 -0.9557 -0.7351 -1.9266 42104TIP3 OH291416 7.590 4.473 2.269 0.0804 0.4553 -0.1521 42104TIP3 H191417 7.685 4.463 2.278 0.0846 -1.4188 -1.6944 42104TIP3 H291418 7.569 4.431 2.185 -2.2401 -0.1278 0.6455 42105TIP3 OH291419 1.305 11.746 14.220 -0.0509 0.2618 -0.4006 42105TIP3 H191420 1.302 11.712 0.076 -1.0381 0.4320 -0.3556 42105TIP3 H291421 1.306 11.841 14.231 0.7615 0.2855 -0.5653 42106TIP3 OH291422 9.390 0.316 2.339 0.6609 -0.4423 -0.7956 42106TIP3 H191423 9.353 0.244 2.289 0.7590 -0.6014 -0.6404 42106TIP3 H291424 9.318 0.347 2.393 -0.1753 1.3443 -2.7958 42107TIP3 OH291425 9.653 11.531 3.638 0.2457 -0.5249 0.2422 42107TIP3 H191426 9.668 11.480 3.559 1.4695 -0.4316 0.3986 42107TIP3 H291427 9.590 11.598 3.612 -1.6356 -2.2644 0.1144 42108TIP3 OH291428 0.462 10.559 0.319 0.8966 -0.1442 0.0175 42108TIP3 H191429 0.481 10.467 0.296 -1.8241 -1.1122 1.2841 42108TIP3 H291430 0.381 10.579 0.273 -1.7583 -0.3794 4.1404 42109TIP3 OH291431 5.889 8.185 5.515 -0.2426 0.1767 -0.1551 42109TIP3 H191432 5.858 8.130 5.587 -1.1693 0.2450 -0.4943 42109TIP3 H291433 5.835 8.160 5.440 2.0648 -1.4016 -1.4245 42110TIP3 OH291434 0.172 3.982 9.939 -0.3400 0.3441 -0.3889 42110TIP3 H191435 0.262 3.977 9.972 -0.2613 0.6945 -0.5462 42110TIP3 H291436 0.161 4.074 9.913 0.1827 -0.2391 -2.9560 42111TIP3 OH291437 1.173 9.463 2.506 0.1843 -0.4360 0.5266 42111TIP3 H191438 1.104 9.412 2.463 1.6182 -1.9443 -0.1332 42111TIP3 H291439 1.217 9.508 2.434 1.0573 -1.0092 0.6856 42112TIP3 OH291440 6.551 7.094 0.889 0.1524 -0.0586 0.5201 42112TIP3 H191441 6.519 7.012 0.927 3.7006 -2.5672 -1.3642 42112TIP3 H291442 6.620 7.122 0.948 -0.5354 1.2442 0.7383 42113TIP3 OH291443 6.905 2.306 10.764 -0.1207 0.5323 -0.3050 42113TIP3 H191444 6.889 2.223 10.808 0.6055 0.5286 -0.0266 42113TIP3 H291445 6.824 2.356 10.776 0.7023 1.3239 2.8201 42114TIP3 OH291446 2.689 10.998 11.924 -0.0857 -0.5999 0.2220 42114TIP3 H191447 2.728 10.942 11.990 0.6599 -0.1508 0.1738 42114TIP3 H291448 2.718 10.961 11.840 0.5152 -0.0773 0.1932 42115TIP3 OH291449 1.918 1.132 0.339 0.8422 0.5551 0.3811 42115TIP3 H191450 1.907 1.037 0.347 0.9648 0.5934 1.1197 42115TIP3 H291451 1.939 1.146 0.247 2.5119 -0.3289 0.5734 42116TIP3 OH291452 4.122 11.509 12.513 -0.0265 0.5358 0.4234 42116TIP3 H191453 4.151 11.508 12.422 0.5470 1.6793 0.5684 42116TIP3 H291454 4.168 11.436 12.554 2.1811 1.8877 0.4892 42117TIP3 OH291455 5.990 10.739 13.143 0.6715 0.1753 0.0668 42117TIP3 H191456 6.003 10.656 13.098 -1.0102 -0.2930 0.3597 42117TIP3 H291457 5.924 10.785 13.090 -0.9009 -0.1359 1.6689 42118TIP3 OH291458 4.683 1.311 5.752 -0.5112 0.9395 0.1265 42118TIP3 H191459 4.736 1.360 5.814 -1.0192 1.0099 0.5155 42118TIP3 H291460 4.593 1.328 5.779 -0.6930 -0.2508 0.3109 42119TIP3 OH291461 0.636 8.094 3.159 -0.0725 0.0907 0.1887 42119TIP3 H191462 0.626 8.162 3.225 2.4063 1.0678 -0.3205 42119TIP3 H291463 0.721 8.054 3.178 -1.1732 -2.5137 0.0930 42120TIP3 OH291464 9.649 3.021 0.454 0.3663 -0.6611 0.0650 42120TIP3 H191465 9.694 3.033 0.370 -0.2305 -0.7074 -0.2695 42120TIP3 H291466 9.572 2.969 0.432 -0.7027 0.7609 0.3597 42121TIP3 OH291467 3.070 2.695 13.992 0.0382 0.3849 -0.0230 42121TIP3 H191468 3.024 2.664 14.070 -0.5469 0.1333 -0.4581 42121TIP3 H291469 3.149 2.642 13.987 -0.5185 -0.4438 -0.2679 42122TIP3 OH291470 10.371 5.430 11.456 0.1116 -0.0988 -0.0349 42122TIP3 H191471 10.372 5.403 11.364 0.0095 -0.0968 -0.0358 42122TIP3 H291472 10.327 5.515 11.457 0.4679 0.0872 -0.0339 42123TIP3 OH291473 4.177 4.039 4.145 0.3777 -0.0521 -0.7127 42123TIP3 H191474 4.269 4.065 4.150 -0.0717 1.6653 -0.7804 42123TIP3 H291475 4.128 4.120 4.158 -1.1735 -1.1886 1.1260 42124TIP3 OH291476 9.877 4.089 11.792 -0.0197 -0.7284 -0.0654 42124TIP3 H191477 9.855 4.030 11.865 2.8498 -0.8250 0.8215 42124TIP3 H291478 9.855 4.176 11.824 -1.0050 -0.9689 -0.0426 42125TIP3 OH291479 6.312 5.283 9.474 0.2479 -0.4931 0.6945 42125TIP3 H191480 6.224 5.252 9.497 -0.6984 0.4680 -1.4455 42125TIP3 H291481 6.369 5.244 9.541 -1.8268 -0.8407 2.3508 42126TIP3 OH291482 5.118 2.649 1.530 0.5946 -0.7749 -0.0902 42126TIP3 H191483 5.035 2.657 1.577 0.3599 -1.9001 -0.2882 42126TIP3 H291484 5.112 2.714 1.460 -1.0283 -2.2286 -1.3850 42127TIP3 OH291485 4.024 6.379 3.005 0.5887 0.3411 0.3248 42127TIP3 H191486 3.972 6.436 3.061 1.1078 0.9071 0.2402 42127TIP3 H291487 3.988 6.291 3.020 0.5267 0.5282 1.3063 42128TIP3 OH291488 3.526 4.392 3.843 0.1310 -0.3451 -0.1089 42128TIP3 H191489 3.432 4.397 3.861 0.1297 -0.9538 0.0523 42128TIP3 H291490 3.553 4.307 3.876 0.6577 -0.3613 -0.5645 42129TIP3 OH291491 6.304 4.350 11.217 -0.1764 -0.2071 -0.5368 42129TIP3 H191492 6.257 4.427 11.248 -0.0249 0.3800 -1.7014 42129TIP3 H291493 6.396 4.378 11.215 -0.1536 -0.3035 -1.2312 42130TIP3 OH291494 5.542 11.696 9.763 0.1416 0.3113 -0.9498 42130TIP3 H191495 5.624 11.674 9.806 1.0634 1.8054 -1.8122 42130TIP3 H291496 5.546 11.792 9.753 -1.2661 0.3019 -1.8641 42131TIP3 OH291497 10.530 6.606 3.946 0.3310 -0.2662 0.4533 42131TIP3 H191498 10.553 6.660 4.022 1.5723 -2.5192 1.7629 42131TIP3 H291499 10.579 6.525 3.957 0.8632 -0.5801 -2.9911 42132TIP3 OH291500 12.031 0.719 2.833 -0.2073 -0.0250 -0.2962 42132TIP3 H191501 12.011 0.806 2.868 -0.3991 0.5034 -1.6380 42132TIP3 H291502 12.100 0.685 2.890 -0.8417 0.5795 0.8586 42133TIP3 OH291503 4.915 11.655 8.720 0.1445 0.3058 0.3284 42133TIP3 H191504 4.871 11.583 8.766 -1.4432 1.4707 0.7311 42133TIP3 H291505 4.973 11.694 8.785 1.2098 -0.7236 0.0362 42134TIP3 OH291506 6.581 3.360 10.063 -0.0643 0.3457 0.2175 42134TIP3 H191507 6.650 3.410 10.107 -1.1097 -0.7937 3.5106 42134TIP3 H291508 6.616 3.271 10.057 0.1596 0.5344 -1.6440 42135TIP3 OH291509 9.587 3.495 12.476 0.3031 -0.4852 -0.1093 42135TIP3 H191510 9.655 3.508 12.542 -1.7513 0.1861 2.0223 42135TIP3 H291511 9.542 3.415 12.504 0.5368 -1.2566 -1.8233 42136TIP3 OH291512 7.612 5.170 12.245 -0.0730 -0.4928 -0.2332 42136TIP3 H191513 7.672 5.223 12.299 1.9428 -2.0012 -0.8567 42136TIP3 H291514 7.534 5.224 12.235 0.2721 0.6812 2.4866 42137TIP3 OH291515 10.838 10.446 1.481 -0.4812 -0.0321 0.2783 42137TIP3 H191516 10.903 10.478 1.544 0.0628 -2.0631 0.8128 42137TIP3 H291517 10.887 10.435 1.400 -1.3253 3.2323 -0.8187 42138TIP3 OH291518 7.211 0.801 5.309 0.2265 0.0231 0.0876 42138TIP3 H191519 7.181 0.771 5.224 2.0243 -1.2629 -0.1503 42138TIP3 H291520 7.181 0.734 5.371 -0.9419 0.8737 0.4860 42139TIP3 OH291521 10.973 10.214 12.283 -0.5155 0.0874 -0.2513 42139TIP3 H191522 10.929 10.295 12.308 -1.9290 0.2549 -2.9777 42139TIP3 H291523 10.904 10.148 12.284 -0.5895 0.0163 -2.9741 42140TIP3 OH291524 8.959 1.355 3.994 0.6368 -0.0999 0.0512 42140TIP3 H191525 8.964 1.435 3.942 2.5787 0.1423 0.5442 42140TIP3 H291526 9.046 1.316 3.986 -0.8333 -3.4153 -2.0556 42141TIP3 OH291527 11.016 6.399 11.982 0.2828 0.3724 0.1479 42141TIP3 H191528 11.092 6.429 11.933 -0.3795 -0.9250 -1.7800 42141TIP3 H291529 10.944 6.456 11.953 0.5383 2.0650 2.4763 42142TIP3 OH291530 9.601 3.716 9.893 0.5259 -0.0339 0.4853 42142TIP3 H191531 9.595 3.688 9.802 1.0992 1.8780 -0.1915 42142TIP3 H291532 9.526 3.676 9.935 0.2400 -0.9511 -0.8329 42143TIP3 OH291533 10.803 2.729 0.541 0.0321 -0.6228 -0.2491 42143TIP3 H191534 10.794 2.724 0.446 -0.5771 -0.3939 -0.2098 42143TIP3 H291535 10.817 2.822 0.560 0.1831 -0.6713 -0.1204 42144TIP3 OH291536 9.784 4.850 11.886 0.1686 -0.1985 -0.0187 42144TIP3 H191537 9.854 4.915 11.892 -0.2284 0.7943 -3.6805 42144TIP3 H291538 9.705 4.901 11.869 -0.7232 -1.5101 0.0671 42145TIP3 OH291539 9.976 6.823 10.979 -0.3685 -0.6016 0.4342 42145TIP3 H191540 9.955 6.781 11.062 -1.1929 -0.7095 0.1744 42145TIP3 H291541 9.902 6.881 10.961 0.4100 0.4186 0.4208 42146TIP3 OH291542 5.052 2.888 10.478 -0.1920 -0.6534 -0.2632 42146TIP3 H191543 5.011 2.934 10.405 0.3823 0.3275 0.0211 42146TIP3 H291544 5.006 2.804 10.481 -1.6329 0.0886 -0.4648 42147TIP3 OH291545 3.763 10.975 10.051 0.1296 0.4025 -0.1102 42147TIP3 H191546 3.783 10.936 9.966 0.7198 1.3742 -0.4250 42147TIP3 H291547 3.738 10.900 10.106 -2.6010 -0.0238 -1.7664 42148TIP3 OH291548 7.622 7.890 12.914 0.2936 -0.3041 0.5778 42148TIP3 H191549 7.585 7.817 12.965 -0.0223 -0.4128 0.1959 42148TIP3 H291550 7.682 7.933 12.975 -1.8058 0.9766 1.8446 42149TIP3 OH291551 12.213 3.273 0.438 0.6026 0.0088 0.0987 42149TIP3 H191552 12.216 3.200 0.500 -0.7568 -0.4038 -0.3001 42149TIP3 H291553 12.137 3.255 0.383 2.2916 -0.1746 -2.3805 42150TIP3 OH291554 10.699 7.904 12.950 0.2834 0.5136 -0.1167 42150TIP3 H191555 10.642 7.829 12.933 -0.5215 0.9348 0.6620 42150TIP3 H291556 10.759 7.904 12.876 0.6845 -1.2414 0.1583 42151TIP3 OH291557 8.561 7.715 11.145 -0.3210 0.4342 -0.2881 42151TIP3 H191558 8.589 7.763 11.067 -0.4595 -0.4928 -0.9265 42151TIP3 H291559 8.599 7.628 11.135 0.1081 0.4600 0.9599 42152TIP3 OH291560 10.162 6.491 11.310 0.3786 0.2103 0.7059 42152TIP3 H191561 10.114 6.561 11.267 0.1010 -1.0575 -1.1514 42152TIP3 H291562 10.254 6.513 11.296 0.4705 2.1401 3.4563 42153TIP3 OH291563 4.521 9.818 3.075 0.0408 -0.1917 -0.4524 42153TIP3 H191564 4.524 9.859 2.988 1.4022 -0.0617 -0.3602 42153TIP3 H291565 4.594 9.857 3.123 0.7177 -1.9107 0.0003 42154TIP3 OH291566 10.029 3.665 11.706 -0.0989 -0.0046 -0.0985 42154TIP3 H191567 9.975 3.615 11.645 -0.5057 0.2007 0.0886 42154TIP3 H291568 10.053 3.744 11.659 1.4146 -0.8134 -0.7768 42155TIP3 OH291569 9.850 5.740 9.724 -0.1560 0.2779 -0.3680 42155TIP3 H191570 9.904 5.665 9.750 0.0627 0.7677 0.6523 42155TIP3 H291571 9.862 5.747 9.629 -0.4392 -1.1674 -0.5338 42156TIP3 OH291572 0.819 7.137 2.490 -0.1587 -0.7643 0.0519 42156TIP3 H191573 0.821 7.043 2.506 -0.1478 -0.9865 -1.1842 42156TIP3 H291574 0.758 7.148 2.417 1.5214 -0.0680 -1.3224 42157TIP3 OH291575 9.349 8.253 0.254 -0.4023 -0.1274 0.2355 42157TIP3 H191576 9.344 8.252 0.158 -1.3004 0.8291 0.2597 42157TIP3 H291577 9.367 8.162 0.277 1.2149 -0.1388 -0.8959 42158TIP3 OH291578 6.610 8.806 3.358 0.4045 0.5767 -0.1715 42158TIP3 H191579 6.529 8.765 3.386 0.1487 0.2316 -1.3611 42158TIP3 H291580 6.665 8.808 3.436 0.0098 -1.0507 0.1700 42159TIP3 OH291581 6.756 5.052 3.325 0.0919 -0.0011 0.5672 42159TIP3 H191582 6.695 5.124 3.331 -0.4256 -0.4390 0.6347 42159TIP3 H291583 6.810 5.059 3.404 1.6032 1.6874 -0.5406 42160TIP3 OH291584 5.079 0.610 3.741 0.0269 -0.2902 -0.4229 42160TIP3 H191585 5.144 0.641 3.804 2.0234 -0.8626 -2.0995 42160TIP3 H291586 5.020 0.554 3.792 1.2594 -0.3107 1.0313 42161TIP3 OH291587 12.211 11.229 10.832 0.3444 0.5242 0.2814 42161TIP3 H191588 12.246 11.262 10.915 -0.1073 -1.4971 1.3442 42161TIP3 H291589 12.182 11.140 10.852 -3.8785 1.4142 -0.8626 42162TIP3 OH291590 6.486 6.208 1.178 -0.4057 0.6076 0.4870 42162TIP3 H191591 6.444 6.291 1.153 -3.1978 -1.1048 -0.9958 42162TIP3 H291592 6.451 6.191 1.266 -1.5363 0.0497 -0.0430 42163TIP3 OH291593 11.355 11.989 9.466 0.3150 0.3042 0.2882 42163TIP3 H191594 11.285 11.936 9.502 -0.8743 -0.0232 -2.3179 42163TIP3 H291595 11.417 11.926 9.428 -0.3331 0.6466 -1.4525 42164TIP3 OH291596 2.921 2.006 10.262 -0.0351 -0.2876 0.4066 42164TIP3 H191597 2.940 2.099 10.248 -0.8938 -0.4204 -2.1083 42164TIP3 H291598 2.896 2.000 10.354 1.9484 1.5924 1.1657 42165TIP3 OH291599 5.040 11.272 13.940 -0.4726 0.1836 0.0798 42165TIP3 H191600 4.952 11.302 13.961 -1.0474 0.2650 -2.2570 42165TIP3 H291601 5.030 11.219 13.861 1.3798 -1.1250 0.6401 42166TIP3 OH291602 11.542 7.626 10.350 0.2131 0.4707 0.1670 42166TIP3 H191603 11.589 7.610 10.268 2.2130 2.7127 0.7371 42166TIP3 H291604 11.601 7.595 10.418 0.3310 2.0983 0.8610 42167TIP3 OH291605 0.450 5.715 0.574 0.1415 0.0481 -0.3551 42167TIP3 H191606 0.367 5.697 0.617 0.0411 -0.5703 -0.7940 42167TIP3 H291607 0.466 5.809 0.589 -1.3478 0.5185 -1.4666 42168TIP3 OH291608 10.949 12.068 11.066 -0.9191 0.5133 -0.1335 42168TIP3 H191609 10.950 12.052 10.972 -0.2884 -0.6610 0.0512 42168TIP3 H291610 10.859 12.092 11.086 -1.7788 -1.9853 -0.6439 42169TIP3 OH291611 7.563 5.132 1.101 0.5801 0.2960 0.4801 42169TIP3 H191612 7.474 5.150 1.070 0.7260 0.5295 0.1941 42169TIP3 H291613 7.569 5.181 1.183 0.8579 1.3224 -0.1236 42170TIP3 OH291614 11.080 2.186 2.678 0.0620 -0.0908 0.1497 42170TIP3 H191615 11.010 2.133 2.642 1.2634 -1.1284 -0.7381 42170TIP3 H291616 11.080 2.266 2.624 0.7777 -0.9241 -1.1395 42171TIP3 OH291617 4.560 8.969 1.528 -0.3568 0.0161 0.1475 42171TIP3 H191618 4.538 8.985 1.620 -0.0326 0.0211 0.2226 42171TIP3 H291619 4.536 8.877 1.514 -3.1047 0.7165 -0.5353 42172TIP3 OH291620 10.991 8.824 10.832 -0.2688 0.1364 0.0463 42172TIP3 H191621 10.925 8.755 10.838 -0.0680 -0.0536 0.1121 42172TIP3 H291622 11.074 8.777 10.830 -0.1116 0.3863 0.4134 42173TIP3 OH291623 2.403 9.850 11.862 0.0573 -0.0783 -0.2113 42173TIP3 H191624 2.340 9.923 11.871 1.4706 1.3527 -1.2847 42173TIP3 H291625 2.464 9.863 11.935 1.7908 1.4325 -1.8299 42174TIP3 OH291626 1.234 0.845 9.028 -0.1697 -0.2502 -0.6846 42174TIP3 H191627 1.139 0.841 9.045 -0.4236 -0.6776 -2.1010 42174TIP3 H291628 1.257 0.756 9.000 0.5746 -0.0292 -0.7818 42175TIP3 OH291629 2.614 2.296 2.993 -0.4581 -0.5471 -0.2347 42175TIP3 H191630 2.544 2.273 3.054 -0.3115 -0.8295 -0.1732 42175TIP3 H291631 2.693 2.300 3.047 -0.4459 -0.0955 -0.2804 42176TIP3 OH291632 2.567 8.200 9.064 -0.0722 -0.0442 -0.1765 42176TIP3 H191633 2.503 8.182 8.996 0.2671 -1.2186 -0.2043 42176TIP3 H291634 2.519 8.251 9.130 -0.9454 -0.6203 -0.3519 42177TIP3 OH291635 5.272 6.214 0.037 -0.3274 0.3466 -0.0371 42177TIP3 H191636 5.308 6.279 14.209 1.5054 -0.4041 0.2007 42177TIP3 H291637 5.346 6.157 0.059 -0.7928 0.7726 3.1447 42178TIP3 OH291638 3.905 7.260 11.478 0.2868 0.4612 0.3446 42178TIP3 H191639 3.962 7.316 11.532 1.3671 -1.9349 1.8422 42178TIP3 H291640 3.817 7.276 11.513 0.4621 1.6691 0.2949 42179TIP3 OH291641 9.652 0.007 11.286 -0.2881 0.3014 0.0468 42179TIP3 H191642 9.580 12.206 11.299 -0.5221 0.4217 -0.6571 42179TIP3 H291643 9.683 12.251 11.197 1.1817 -0.3946 0.6564 42180TIP3 OH291644 5.700 4.108 13.598 -1.0486 0.2152 0.8454 42180TIP3 H191645 5.672 4.197 13.576 0.7907 0.5451 -0.3595 42180TIP3 H291646 5.747 4.078 13.521 0.0454 -1.0766 1.9620 42181TIP3 OH291647 6.576 11.944 2.816 0.3008 0.0284 0.1778 42181TIP3 H191648 6.578 11.937 2.912 1.2761 -1.7532 0.0724 42181TIP3 H291649 6.602 11.858 2.785 0.6210 0.7499 -1.7123 42182TIP3 OH291650 10.947 1.354 3.354 0.2111 -0.5534 0.0950 42182TIP3 H191651 10.926 1.306 3.275 1.0521 -0.3152 -0.2867 42182TIP3 H291652 10.920 1.296 3.426 0.7484 -1.3869 -0.3581 42183TIP3 OH291653 0.506 0.055 2.787 -0.1015 0.4045 0.1771 42183TIP3 H191654 0.447 12.252 2.748 1.5498 -0.0067 -1.8415 42183TIP3 H291655 0.488 0.137 2.741 0.5248 0.3897 -0.1170 42184TIP3 OH291656 11.993 8.111 13.256 -0.0193 -0.4042 -0.5837 42184TIP3 H191657 12.059 8.124 13.189 -0.0120 0.6453 -0.3875 42184TIP3 H291658 11.919 8.165 13.229 0.3239 0.7774 0.6843 42185TIP3 OH291659 5.373 1.739 2.184 -0.2363 -0.2609 0.6343 42185TIP3 H191660 5.443 1.801 2.206 0.8249 -0.8879 -0.7774 42185TIP3 H291661 5.294 1.793 2.177 0.4292 0.7413 0.6076 42186TIP3 OH291662 11.380 10.180 9.674 0.1088 0.6563 -0.2432 42186TIP3 H191663 11.305 10.138 9.631 -0.0266 -1.8667 2.0893 42186TIP3 H291664 11.445 10.110 9.682 1.1001 1.6773 1.3010 42187TIP3 OH291665 10.913 4.646 13.229 -0.4292 0.4443 0.6963 42187TIP3 H191666 10.827 4.604 13.240 0.3961 -1.3168 0.7608 42187TIP3 H291667 10.925 4.696 13.309 -1.0333 0.0139 1.0682 42188TIP3 OH291668 9.434 11.134 11.731 0.2236 0.8651 -0.7074 42188TIP3 H191669 9.502 11.158 11.794 -0.7485 -0.4431 0.8993 42188TIP3 H291670 9.362 11.194 11.750 -0.1959 0.2469 -0.3397 42189TIP3 OH291671 3.016 5.351 10.687 0.0712 0.1651 -0.2611 42189TIP3 H191672 2.965 5.346 10.769 -0.6794 0.3317 -0.7055 42189TIP3 H291673 3.021 5.444 10.667 1.3919 0.2236 0.2766 42190TIP3 OH291674 0.981 10.230 1.125 0.5773 -0.1961 -0.3140 42190TIP3 H191675 0.972 10.315 1.168 0.0263 -0.0093 -0.7707 42190TIP3 H291676 0.965 10.249 1.032 -0.4146 -0.9310 -0.3095 42191TIP3 OH291677 9.976 4.949 13.593 0.6459 0.1919 -0.2466 42191TIP3 H191678 10.038 5.002 13.542 1.0334 0.6592 0.6814 42191TIP3 H291679 10.029 4.879 13.630 1.1634 1.7860 2.3185 42192TIP3 OH291680 10.124 8.171 4.082 -0.2916 -0.3362 0.4436 42192TIP3 H191681 10.112 8.099 4.020 0.0806 0.0460 -0.0794 42192TIP3 H291682 10.050 8.229 4.065 -1.4099 -1.2789 1.8542 42193TIP3 OH291683 8.694 11.516 11.750 0.1177 -0.5461 -0.4126 42193TIP3 H191684 8.695 11.462 11.829 -0.0469 0.3921 0.2622 42193TIP3 H291685 8.743 11.595 11.775 -0.0207 -0.1936 -1.2205 42194TIP3 OH291686 1.302 4.582 4.535 -0.0453 -0.2909 -0.6626 42194TIP3 H191687 1.342 4.594 4.621 0.2847 0.1629 -0.8756 42194TIP3 H291688 1.373 4.597 4.473 -0.1219 -1.2770 -1.0080 42195TIP3 OH291689 8.550 2.380 14.176 -0.3036 -0.1151 -0.0669 42195TIP3 H191690 8.570 2.398 14.084 1.3640 -1.6053 -0.0540 42195TIP3 H291691 8.454 2.376 14.179 -0.3805 -1.4409 -2.0763 42196TIP3 OH291692 0.288 4.587 11.836 0.5888 0.2916 -0.7611 42196TIP3 H191693 0.258 4.548 11.754 -1.2199 1.4467 -0.6878 42196TIP3 H291694 0.265 4.679 11.829 1.7191 0.6890 0.4693 42197TIP3 OH291695 1.574 6.439 2.057 -0.4817 0.0125 0.1429 42197TIP3 H191696 1.540 6.524 2.028 -0.7099 0.5828 1.9530 42197TIP3 H291697 1.516 6.375 2.017 -0.2243 0.6790 -1.3682 42198TIP3 OH291698 2.901 0.540 2.430 0.3686 0.2740 -0.7137 42198TIP3 H191699 2.835 0.548 2.360 -0.8358 0.2040 0.3784 42198TIP3 H291700 2.867 0.470 2.486 1.0594 0.6823 0.2296 42199TIP3 OH291701 1.691 9.758 11.507 0.7877 -0.0712 0.0915 42199TIP3 H191702 1.757 9.823 11.532 0.6822 0.0697 0.0066 42199TIP3 H291703 1.738 9.674 11.508 1.0530 0.0713 -0.3161 42200TIP3 OH291704 9.574 7.687 0.458 -0.0633 -0.1285 0.3544 42200TIP3 H191705 9.642 7.660 0.520 -1.1898 -1.5117 1.0527 42200TIP3 H291706 9.544 7.772 0.490 0.9070 0.2143 0.3811 42201TIP3 OH291707 2.055 10.397 13.696 0.2274 0.0743 0.4653 42201TIP3 H191708 2.109 10.438 13.629 -0.9823 -0.0798 -0.6588 42201TIP3 H291709 2.045 10.306 13.667 -2.4789 0.6301 -0.6711 42202TIP3 OH291710 9.384 9.896 4.379 -0.1366 0.1058 -0.6149 42202TIP3 H191711 9.362 9.887 4.286 -2.5827 -1.6863 0.0363 42202TIP3 H291712 9.466 9.849 4.389 -1.7023 -3.0801 -1.3277 42203TIP3 OH291713 2.018 1.304 10.843 0.0050 0.1797 -0.8094 42203TIP3 H191714 2.050 1.221 10.807 -2.0957 -0.5620 -1.1270 42203TIP3 H291715 1.964 1.278 10.918 -0.0236 1.3341 -0.4108 42204TIP3 OH291716 11.637 4.794 9.621 0.0889 0.6879 0.0265 42204TIP3 H191717 11.630 4.848 9.543 -2.0571 0.0311 -0.2871 42204TIP3 H291718 11.712 4.738 9.605 0.3111 1.2822 -1.0955 42205TIP3 OH291719 5.677 2.102 2.065 0.5037 -0.0303 -0.1730 42205TIP3 H191720 5.627 2.049 2.128 -1.8596 0.4418 -1.5270 42205TIP3 H291721 5.768 2.081 2.083 -0.1569 -1.0765 2.3599 42206TIP3 OH291722 11.088 4.319 0.336 -0.2322 -0.1910 -0.0490 42206TIP3 H191723 11.154 4.313 0.267 0.2769 1.2227 0.2736 42206TIP3 H291724 11.083 4.231 0.372 1.6923 -0.2767 0.1052 42207TIP3 OH291725 0.371 0.837 4.361 0.4410 0.1440 0.2929 42207TIP3 H191726 0.280 0.865 4.356 -0.4219 -2.6003 -2.3022 42207TIP3 H291727 0.421 0.912 4.331 -1.0606 1.2058 0.3418 42208TIP3 OH291728 7.980 4.551 13.323 -0.1105 0.2223 -0.2953 42208TIP3 H191729 7.904 4.506 13.286 1.1633 -0.6869 -1.9232 42208TIP3 H291730 7.993 4.627 13.266 0.6656 -0.0607 -0.4987 42209TIP3 OH291731 11.803 8.260 4.398 -0.1151 -0.2916 -0.4126 42209TIP3 H191732 11.726 8.219 4.359 -0.3988 -0.8574 0.6940 42209TIP3 H291733 11.768 8.335 4.447 0.1937 0.2013 -0.9347 42210TIP3 OH291734 4.481 0.267 2.747 0.6196 -0.1296 -0.3977 42210TIP3 H191735 4.419 0.211 2.701 0.5285 0.1561 -0.6225 42210TIP3 H291736 4.436 0.350 2.758 0.2538 -0.4889 1.0943 42211TIP3 OH291737 2.455 0.490 1.837 -0.2298 -0.3829 0.4836 42211TIP3 H191738 2.441 0.577 1.799 1.0030 0.2611 1.4042 42211TIP3 H291739 2.463 0.432 1.762 -0.6438 0.3743 -0.1626 42212TIP3 OH291740 11.215 9.056 9.375 0.0459 0.1419 -0.7531 42212TIP3 H191741 11.237 9.132 9.322 0.3924 -0.4651 -1.4852 42212TIP3 H291742 11.289 8.996 9.364 0.5650 0.3653 1.1344 42213TIP3 OH291743 3.898 6.311 7.580 -0.3968 -0.0765 -0.1510 42213TIP3 H191744 3.904 6.347 7.492 -1.7198 1.4605 0.3395 42213TIP3 H291745 3.927 6.382 7.637 0.4959 -1.0645 0.6739 42214TIP3 OH291746 3.955 5.254 3.024 0.0107 0.4831 -0.4256 42214TIP3 H191747 3.960 5.282 3.116 1.3146 0.7029 -0.5471 42214TIP3 H291748 3.946 5.336 2.975 -2.4013 0.2797 -0.4250 42215TIP3 OH291749 7.983 2.823 1.140 0.3586 -0.4815 1.0538 42215TIP3 H191750 7.955 2.790 1.055 -1.8800 0.8764 1.1991 42215TIP3 H291751 8.066 2.867 1.122 0.9925 -2.0346 0.0024 42216TIP3 OH291752 2.278 0.202 10.029 -0.6496 0.1067 0.4451 42216TIP3 H191753 2.256 0.245 9.946 -0.9004 -0.4365 0.2277 42216TIP3 H291754 2.344 0.259 10.068 -0.1697 0.1181 -0.3591 42217TIP3 OH291755 1.894 9.866 10.711 1.0423 -0.5237 -0.5278 42217TIP3 H191756 1.980 9.872 10.752 0.5630 2.7558 0.3416 42217TIP3 H291757 1.885 9.949 10.663 -2.8839 1.0651 2.3684 42218TIP3 OH291758 2.068 1.012 11.925 0.3258 0.0223 -0.5440 42218TIP3 H191759 2.042 0.940 11.982 -1.1212 -0.7720 -2.1044 42218TIP3 H291760 2.003 1.011 11.854 1.5508 1.4729 -1.7636 42219TIP3 OH291761 9.204 2.010 3.802 -0.1770 -0.2744 0.5467 42219TIP3 H191762 9.177 1.947 3.869 0.2832 -0.6242 0.4061 42219TIP3 H291763 9.196 1.962 3.720 -1.8295 0.4960 0.2154 42220TIP3 OH291764 3.331 8.521 1.944 0.7675 0.3231 -0.6049 42220TIP3 H191765 3.304 8.520 1.853 -0.1885 0.0027 -0.3215 42220TIP3 H291766 3.265 8.573 1.989 1.5527 0.9943 -0.1810 42221TIP3 OH291767 8.729 5.061 13.861 0.7328 0.1608 0.2731 42221TIP3 H191768 8.720 5.150 13.827 0.6050 -0.0572 -0.2663 42221TIP3 H291769 8.820 5.037 13.845 0.6568 0.0354 0.0306 42222TIP3 OH291770 5.657 7.111 12.100 0.3559 0.5670 0.7831 42222TIP3 H191771 5.733 7.078 12.148 0.8799 0.2790 -0.2222 42222TIP3 H291772 5.627 7.037 12.049 1.5382 1.5667 -1.5068 42223TIP3 OH291773 11.848 11.177 10.324 0.4713 0.0327 -0.6304 42223TIP3 H191774 11.776 11.201 10.382 1.3728 -1.1187 1.0685 42223TIP3 H291775 11.926 11.184 10.379 1.3650 -1.1259 -1.6984 42224TIP3 OH291776 10.606 2.841 12.091 -0.2554 -0.0026 -0.0006 42224TIP3 H191777 10.633 2.765 12.143 1.8396 1.1527 0.6929 42224TIP3 H291778 10.567 2.901 12.154 0.0336 0.3684 -0.1670 42225TIP3 OH291779 10.554 6.346 1.502 0.2789 -0.1728 -0.4075 42225TIP3 H191780 10.624 6.391 1.455 -0.5901 -0.1867 -1.7396 42225TIP3 H291781 10.473 6.379 1.464 -0.4429 -0.6328 0.6790 42226TIP3 OH291782 11.317 11.894 12.004 0.3836 0.0637 0.1295 42226TIP3 H191783 11.265 11.955 12.056 -1.6295 0.8528 -2.5930 42226TIP3 H291784 11.363 11.950 11.942 -0.1566 -1.0334 -1.3056 42227TIP3 OH291785 12.180 7.807 13.397 0.3974 -0.2650 0.6972 42227TIP3 H191786 12.259 7.859 13.382 2.2079 -3.5768 -2.7699 42227TIP3 H291787 12.211 7.731 13.445 -1.1981 -0.5323 1.3413 42228TIP3 OH291788 9.744 6.742 12.292 -0.3778 0.1837 -0.3759 42228TIP3 H191789 9.752 6.742 12.387 -0.3921 -1.8346 -0.3342 42228TIP3 H291790 9.738 6.649 12.268 0.4245 0.5979 -2.4041 42229TIP3 OH291791 5.320 0.979 0.521 0.1197 -0.1071 0.5935 42229TIP3 H191792 5.362 0.910 0.574 0.9773 0.3753 0.5527 42229TIP3 H291793 5.339 1.060 0.568 0.8347 0.3256 -0.4003 42230TIP3 OH291794 7.505 11.333 4.955 -0.1186 0.6528 -0.3977 42230TIP3 H191795 7.588 11.286 4.965 0.6896 2.3106 1.1393 42230TIP3 H291796 7.463 11.328 5.041 0.5042 3.5706 0.1726 42231TIP3 OH291797 1.458 8.692 2.944 0.4795 -0.2366 0.0529 42231TIP3 H191798 1.547 8.666 2.967 0.7113 0.5853 0.1394 42231TIP3 H291799 1.422 8.617 2.896 1.2482 -0.5427 -0.0607 42232TIP3 OH291800 9.927 7.408 12.344 -0.6316 -0.1277 0.2732 42232TIP3 H191801 9.925 7.414 12.440 -2.4715 -3.0846 0.5646 42232TIP3 H291802 9.836 7.422 12.318 -0.2437 0.1034 -1.0023 42233TIP3 OH291803 5.793 6.013 10.978 0.5638 0.0935 -0.3304 42233TIP3 H191804 5.886 6.010 10.954 1.1340 -0.7062 1.7819 42233TIP3 H291805 5.767 5.921 10.983 -0.3260 0.3141 -0.7950 42234TIP3 OH291806 0.530 8.651 1.595 0.4796 -0.3539 -0.0833 42234TIP3 H191807 0.468 8.719 1.620 -0.1736 -1.0018 0.1087 42234TIP3 H291808 0.526 8.587 1.666 3.5507 0.9377 1.4451 42235TIP3 OH291809 10.862 4.745 13.499 -0.2429 -0.3101 0.1017 42235TIP3 H191810 10.840 4.817 13.559 -1.2160 -0.3920 -0.1364 42235TIP3 H291811 10.861 4.667 13.554 2.8009 0.0246 0.8012 42236TIP3 OH291812 9.908 0.829 4.660 -0.0465 -0.0879 0.2885 42236TIP3 H191813 9.912 0.819 4.755 0.2357 2.8921 0.6919 42236TIP3 H291814 9.926 0.742 4.625 0.2418 -1.1695 2.9507 42237TIP3 OH291815 4.676 7.811 3.622 -0.0934 0.4922 -0.7356 42237TIP3 H191816 4.657 7.734 3.569 -0.1949 1.1582 -1.6972 42237TIP3 H291817 4.596 7.826 3.673 0.8747 -1.6705 1.6319 42238TIP3 OH291818 9.222 1.386 4.313 -0.1203 -0.2143 0.0904 42238TIP3 H191819 9.200 1.427 4.397 1.4154 2.4680 -0.6940 42238TIP3 H291820 9.315 1.405 4.301 -0.2336 -0.8138 -2.0669 42239TIP3 OH291821 11.564 10.151 0.410 0.0711 0.1004 0.5067 42239TIP3 H191822 11.543 10.062 0.381 -0.4329 0.5417 -0.5164 42239TIP3 H291823 11.494 10.205 0.375 1.9395 1.3663 -1.5336 42240TIP3 OH291824 3.851 7.889 10.638 0.7071 -0.1434 0.0757 42240TIP3 H191825 3.938 7.850 10.638 1.4511 1.4378 0.9089 42240TIP3 H291826 3.797 7.830 10.690 1.8044 -0.0781 1.3201 42241TIP3 OH291827 4.021 7.379 0.563 0.4812 1.2711 0.1714 42241TIP3 H191828 3.980 7.444 0.506 0.3454 0.3760 -0.7767 42241TIP3 H291829 3.962 7.372 0.639 -0.3334 1.0989 -0.4660 42242TIP3 OH291830 1.187 7.221 0.139 -0.2336 0.4371 0.2195 42242TIP3 H191831 1.242 7.296 0.161 -0.1000 -0.3301 2.7963 42242TIP3 H291832 1.234 7.146 0.175 -0.5738 -0.8794 -1.9338 42243TIP3 OH291833 4.963 0.858 12.185 0.0665 0.2437 -0.0183 42243TIP3 H191834 4.948 0.905 12.103 -0.0685 1.9824 0.9518 42243TIP3 H291835 4.877 0.855 12.227 0.0551 -0.9861 -0.1024 42244TIP3 OH291836 7.753 9.974 10.147 0.5615 -0.3499 -0.6760 42244TIP3 H191837 7.773 9.921 10.224 0.4281 0.4162 -0.0982 42244TIP3 H291838 7.687 9.923 10.100 0.7558 -0.9015 -0.3656 42245TIP3 OH291839 6.916 0.316 12.020 -0.1030 -0.2214 0.7451 42245TIP3 H191840 6.905 0.247 11.954 -2.8807 -0.3588 1.2101 42245TIP3 H291841 6.951 0.390 11.971 -0.1927 -0.9361 -0.4595 42246TIP3 OH291842 5.712 5.083 1.743 -0.4101 0.1059 0.3286 42246TIP3 H191843 5.745 5.031 1.669 0.0280 1.0228 -0.1428 42246TIP3 H291844 5.672 5.160 1.702 -0.3363 0.5312 1.0426 42247TIP3 OH291845 10.679 10.760 2.926 -0.6800 -0.5398 0.2689 42247TIP3 H191846 10.696 10.807 3.007 1.1536 0.4606 -0.6118 42247TIP3 H291847 10.716 10.673 2.940 2.6107 0.6074 -0.4855 42248TIP3 OH291848 3.127 9.963 13.695 -0.0938 -0.2872 0.5435 42248TIP3 H191849 3.126 9.949 13.600 -1.2635 0.2621 0.4590 42248TIP3 H291850 3.219 9.955 13.719 0.6182 2.1818 -1.0362 42249TIP3 OH291851 1.545 2.272 13.248 0.2504 0.9414 -0.5899 42249TIP3 H191852 1.589 2.187 13.245 -0.3703 0.5393 1.0095 42249TIP3 H291853 1.529 2.288 13.341 0.3837 2.8415 -0.8442 42250TIP3 OH291854 10.614 10.408 1.788 -0.0899 -0.0963 -0.0046 42250TIP3 H191855 10.621 10.317 1.759 0.9506 -1.4765 3.8419 42250TIP3 H291856 10.520 10.426 1.788 -0.3645 -1.4252 -0.2339 42251TIP3 OH291857 1.459 7.388 10.227 -0.5815 -0.0725 -0.3731 42251TIP3 H191858 1.510 7.415 10.303 -1.9771 2.4245 -0.2161 42251TIP3 H291859 1.423 7.469 10.192 -3.0367 -1.5115 -1.4687 42252TIP3 OH291860 1.075 1.100 5.266 0.1199 -0.0990 -0.0725 42252TIP3 H191861 1.023 1.020 5.266 0.6395 -0.4583 0.9209 42252TIP3 H291862 1.015 1.168 5.237 -0.6299 -0.6654 0.1243 42253TIP3 OH291863 1.742 1.302 1.113 -0.6058 -0.2657 -0.1995 42253TIP3 H191864 1.650 1.328 1.113 -1.1982 -2.2346 -0.8705 42253TIP3 H291865 1.743 1.214 1.151 1.3872 0.7973 2.5720 42254TIP3 OH291866 5.867 7.847 10.729 0.2261 0.8375 -0.2485 42254TIP3 H191867 5.781 7.824 10.693 0.5119 -1.1917 0.2435 42254TIP3 H291868 5.917 7.878 10.653 -1.1440 2.8899 -0.4024 42255TIP3 OH291869 11.845 0.790 1.434 0.2359 -0.1910 -0.5021 42255TIP3 H191870 11.910 0.726 1.461 -0.3396 -0.8203 -0.5693 42255TIP3 H291871 11.807 0.823 1.515 1.7389 1.3940 -0.3777 42256TIP3 OH291872 3.231 11.269 11.582 0.2183 0.5171 -0.6648 42256TIP3 H191873 3.287 11.267 11.659 -1.9069 -1.9238 1.0154 42256TIP3 H291874 3.168 11.338 11.600 0.5412 0.8612 -0.8560 42257TIP3 OH291875 9.759 5.300 12.849 -0.2098 0.0003 0.1830 42257TIP3 H191876 9.667 5.286 12.829 -0.0751 -3.0419 1.1965 42257TIP3 H291877 9.806 5.250 12.782 0.7038 0.7053 0.2690 42258TIP3 OH291878 4.614 2.895 2.346 0.0071 0.4265 -0.2867 42258TIP3 H191879 4.620 2.833 2.420 1.1609 1.3594 0.4340 42258TIP3 H291880 4.703 2.900 2.312 -0.6939 -0.7744 -2.4631 42259TIP3 OH291881 1.750 8.821 12.670 0.2762 -0.1436 0.0318 42259TIP3 H191882 1.816 8.752 12.677 0.2153 -0.4408 -1.8435 42259TIP3 H291883 1.667 8.776 12.684 0.1867 -0.6183 -1.8402 42260TIP3 OH291884 7.519 5.519 7.611 0.2494 0.0995 -0.4470 42260TIP3 H191885 7.511 5.560 7.525 -0.2849 -1.4815 -1.1866 42260TIP3 H291886 7.507 5.426 7.595 -0.0618 -0.2205 1.3730 42261TIP3 OH291887 5.484 7.748 1.325 0.1840 -0.6466 0.5499 42261TIP3 H191888 5.510 7.659 1.347 1.5244 -0.0180 1.6571 42261TIP3 H291889 5.454 7.786 1.408 0.2327 0.1379 0.2206 42262TIP3 OH291890 11.666 10.106 3.851 -0.3643 -0.3501 -0.4079 42262TIP3 H191891 11.638 10.167 3.783 0.8579 0.1520 -0.4748 42262TIP3 H291892 11.749 10.069 3.819 -0.4627 -1.1348 0.1880 42263TIP3 OH291893 1.962 10.459 4.524 0.1029 0.3047 -0.0327 42263TIP3 H191894 1.890 10.495 4.473 -0.3243 -0.1150 0.2634 42263TIP3 H291895 2.039 10.467 4.467 -0.3696 -0.1863 -0.7446 42264TIP3 OH291896 11.986 3.308 2.124 -0.3414 -0.3502 0.3212 42264TIP3 H191897 11.942 3.351 2.050 0.1397 1.5268 1.0791 42264TIP3 H291898 11.933 3.331 2.200 -0.9708 -2.4615 0.5987 42265TIP3 OH291899 8.031 5.070 10.880 0.2728 0.1927 0.0423 42265TIP3 H191900 8.052 5.051 10.971 0.3890 -0.0807 -0.0395 42265TIP3 H291901 8.048 5.163 10.869 -1.0527 0.5405 0.6701 42266TIP3 OH291902 7.669 0.938 12.709 -0.4767 -0.2369 -0.4914 42266TIP3 H191903 7.681 0.859 12.656 -0.3587 -0.2172 -0.4939 42266TIP3 H291904 7.683 0.908 12.799 -1.5347 -0.4536 -0.3914 42267TIP3 OH291905 8.018 0.582 9.943 -0.6980 0.6573 0.0780 42267TIP3 H191906 8.112 0.568 9.934 -0.8554 -0.2561 -0.2791 42267TIP3 H291907 7.989 0.517 10.007 -1.1714 0.5641 -0.2204 42268TIP3 OH291908 1.446 0.416 2.997 -0.4278 -0.0229 -0.7441 42268TIP3 H191909 1.528 0.437 2.952 0.1647 -2.1449 -0.7646 42268TIP3 H291910 1.449 0.469 3.077 1.5645 -0.8506 -0.1886 42269TIP3 OH291911 7.542 5.765 11.966 -0.3832 -0.3974 0.3029 42269TIP3 H191912 7.626 5.776 12.010 -0.5805 1.2951 0.3146 42269TIP3 H291913 7.565 5.751 11.874 -0.0792 1.4433 0.0611 42270TIP3 OH291914 4.968 6.749 1.770 -0.1638 -0.3351 -0.1905 42270TIP3 H191915 5.032 6.693 1.813 0.7760 0.5144 -0.4456 42270TIP3 H291916 4.938 6.697 1.695 -1.2650 -1.5218 1.0094 42271TIP3 OH291917 9.484 9.499 12.868 -0.1315 0.0928 -0.0156 42271TIP3 H191918 9.562 9.513 12.922 0.5958 -0.9803 -0.7648 42271TIP3 H291919 9.411 9.519 12.927 0.6895 1.5865 0.5615 42272TIP3 OH291920 1.588 11.870 11.226 -0.1620 0.4252 0.0640 42272TIP3 H191921 1.537 11.797 11.191 -0.9607 0.1352 1.7337 42272TIP3 H291922 1.678 11.852 11.198 -0.3053 -1.3521 0.6340 42273TIP3 OH291923 10.448 10.248 4.806 0.6286 -0.1283 -0.0711 42273TIP3 H191924 10.436 10.230 4.899 1.3689 -2.7740 -0.4070 42273TIP3 H291925 10.538 10.220 4.788 0.6767 0.8344 -1.5069 42274TIP3 OH291926 7.958 0.415 9.507 0.4549 -0.4092 -0.5356 42274TIP3 H191927 7.896 0.411 9.435 0.3835 2.3667 -0.7523 42274TIP3 H291928 7.932 0.492 9.557 1.9537 -0.8693 1.0672 42275TIP3 OH291929 7.066 3.269 1.163 0.0012 0.4025 0.3759 42275TIP3 H191930 6.973 3.271 1.184 0.1591 -0.2399 1.1733 42275TIP3 H291931 7.079 3.185 1.120 0.5591 -0.4255 2.0633 42276TIP3 OH291932 8.804 8.636 0.358 -0.0436 0.4755 -0.2034 42276TIP3 H191933 8.807 8.730 0.340 -0.9487 0.5719 0.1103 42276TIP3 H291934 8.833 8.627 0.449 -0.5173 0.5110 -0.0479 42277TIP3 OH291935 4.349 6.344 1.696 0.3521 0.0940 -0.3443 42277TIP3 H191936 4.372 6.261 1.655 0.3361 1.0284 -2.3177 42277TIP3 H291937 4.302 6.319 1.776 2.0706 -1.7802 0.1592 42278TIP3 OH291938 7.705 4.429 13.355 -0.0700 -0.2322 -0.5389 42278TIP3 H191939 7.653 4.480 13.293 0.1939 0.2015 -0.4092 42278TIP3 H291940 7.665 4.445 13.440 -1.0159 -1.5728 -0.6891 42279TIP3 OH291941 11.444 9.988 11.858 0.5935 0.8651 0.5029 42279TIP3 H191942 11.395 10.009 11.778 1.1617 -0.9503 -0.3597 42279TIP3 H291943 11.534 10.015 11.839 1.0437 -0.9257 -0.0927 42280TIP3 OH291944 10.505 1.774 9.824 0.4083 -0.3201 -0.1159 42280TIP3 H191945 10.547 1.855 9.795 -0.8462 0.7778 1.0100 42280TIP3 H291946 10.476 1.732 9.742 0.0348 0.9609 -0.6668 42281TIP3 OH291947 1.332 4.364 11.287 -0.0268 0.5248 -0.3250 42281TIP3 H191948 1.330 4.459 11.274 1.0734 0.5231 -0.6386 42281TIP3 H291949 1.424 4.344 11.303 -0.1959 -0.5253 -0.5761 42282TIP3 OH291950 8.086 10.068 0.830 -0.2521 0.6550 -0.1378 42282TIP3 H191951 8.065 10.161 0.818 -0.0174 0.5776 -1.3010 42282TIP3 H291952 8.020 10.036 0.891 -1.8965 1.0318 -1.6353 42283TIP3 OH291953 8.217 2.836 4.757 0.2101 -0.1329 0.3679 42283TIP3 H191954 8.292 2.893 4.739 0.6112 -0.5134 0.7970 42283TIP3 H291955 8.179 2.818 4.670 -0.3007 1.2737 0.2778 42284TIP3 OH291956 9.875 6.467 0.733 -0.0145 0.0913 -0.0020 42284TIP3 H191957 9.860 6.397 0.798 -2.1121 0.1482 -0.3479 42284TIP3 H291958 9.959 6.445 0.693 0.6258 -0.7556 1.7183 42285TIP3 OH291959 11.736 1.518 5.702 -0.0599 0.1402 0.2564 42285TIP3 H191960 11.812 1.472 5.667 -0.3211 1.3121 -2.1088 42285TIP3 H291961 11.695 1.456 5.761 0.8212 -1.8308 -1.0928 42286TIP3 OH291962 9.435 6.619 14.212 -0.0623 -0.7359 -1.4164 42286TIP3 H191963 9.415 6.627 0.072 1.4499 -1.6292 -0.9786 42286TIP3 H291964 9.455 6.708 14.184 -2.4247 -0.1373 -1.4009 42287TIP3 OH291965 4.189 6.225 0.414 0.4070 0.2370 0.2967 42287TIP3 H191966 4.105 6.196 0.451 0.3432 -1.1281 -0.8710 42287TIP3 H291967 4.249 6.153 0.432 0.6663 0.0554 -1.1731 42288TIP3 OH291968 0.389 6.766 5.628 0.9180 0.1198 -0.1286 42288TIP3 H191969 0.310 6.729 5.667 -0.5141 -0.3601 -3.2040 42288TIP3 H291970 0.368 6.858 5.613 0.9886 0.0247 -0.8365 42289TIP3 OH291971 4.805 2.914 2.739 0.1311 -0.1752 -0.4970 42289TIP3 H191972 4.895 2.909 2.706 1.0905 -1.4306 2.0752 42289TIP3 H291973 4.815 2.933 2.832 -2.3923 1.9035 -0.5597 42290TIP3 OH291974 9.025 10.600 1.944 0.1163 -0.2035 0.1518 42290TIP3 H191975 8.988 10.688 1.934 0.9507 0.2392 0.9146 42290TIP3 H291976 8.956 10.550 1.987 -1.1477 -0.4928 -2.0408 42291TIP3 OH291977 3.061 11.925 9.703 0.0852 -0.7819 -0.0999 42291TIP3 H191978 3.102 11.956 9.622 1.6507 -1.1364 0.5162 42291TIP3 H291979 2.994 11.990 9.722 0.0881 -0.3787 -1.3676 42292TIP3 OH291980 0.514 1.621 10.756 -0.5141 0.2453 -0.2138 42292TIP3 H191981 0.494 1.534 10.792 -3.0253 0.8950 0.1246 42292TIP3 H291982 0.563 1.665 10.825 0.3313 -0.7101 -0.1866 42293TIP3 OH291983 10.028 8.111 4.630 -0.0500 -0.4920 -0.2122 42293TIP3 H191984 9.991 8.046 4.570 0.2109 1.3688 -2.5507 42293TIP3 H291985 10.010 8.195 4.589 2.9086 0.7582 0.7342 42294TIP3 OH291986 2.613 2.976 4.433 0.8964 0.6056 -0.8728 42294TIP3 H191987 2.695 2.956 4.479 1.8243 2.1184 -1.7869 42294TIP3 H291988 2.562 3.027 4.496 1.2381 0.8140 -0.7609 42295TIP3 OH291989 10.156 2.259 0.171 0.0647 0.0174 -0.0588 42295TIP3 H191990 10.246 2.290 0.180 -0.1837 0.9407 -0.6032 42295TIP3 H291991 10.134 2.275 0.080 -0.9232 0.5624 0.2592 42296TIP3 OH291992 11.460 4.441 4.502 0.1624 0.1791 0.2724 42296TIP3 H191993 11.531 4.396 4.549 0.7868 -0.4923 -1.2595 42296TIP3 H291994 11.503 4.486 4.430 -0.6382 2.1792 0.9905 42297TIP3 OH291995 3.685 1.554 0.646 -0.3042 -0.1939 -0.0467 42297TIP3 H191996 3.723 1.612 0.712 -1.2907 1.0937 -0.5562 42297TIP3 H291997 3.732 1.471 0.656 -0.3598 -0.0066 2.1790 42298TIP3 OH291998 5.884 11.423 10.436 0.1406 0.3151 -0.4436 42298TIP3 H191999 5.798 11.390 10.410 -0.5926 0.6774 1.3949 42298TIP3 H292000 5.882 11.516 10.412 0.4923 0.0788 -1.4608 42299TIP3 OH292001 9.197 8.556 5.039 0.1426 -0.2671 -1.0361 42299TIP3 H192002 9.148 8.486 5.082 -1.3175 1.4960 0.3582 42299TIP3 H292003 9.280 8.559 5.087 -0.3525 -0.1602 -0.1493 42300TIP3 OH292004 9.249 2.850 3.927 -0.7349 -0.4121 -0.3971 42300TIP3 H192005 9.316 2.896 3.978 0.0189 -0.5034 -1.2729 42300TIP3 H292006 9.187 2.919 3.901 -0.2217 -0.0788 -0.7573 42301TIP3 OH292007 11.391 0.954 13.271 0.2921 0.6182 -0.2793 42301TIP3 H192008 11.304 0.968 13.307 -0.1583 -0.1186 -1.0448 42301TIP3 H292009 11.385 0.871 13.224 1.9427 -0.4595 1.3015 42302TIP3 OH292010 11.159 5.489 12.247 -0.5161 0.0550 -0.6346 42302TIP3 H192011 11.115 5.528 12.323 1.7607 1.6729 -0.0146 42302TIP3 H292012 11.118 5.531 12.171 -1.9735 -0.6698 -0.2897 42303TIP3 OH292013 9.839 8.891 2.314 -0.1398 0.3597 0.2521 42303TIP3 H192014 9.882 8.812 2.281 0.1279 -0.2285 1.8974 42303TIP3 H292015 9.794 8.928 2.239 0.9959 -0.5242 -0.8995 42304TIP3 OH292016 1.300 11.070 14.135 0.1515 0.2899 -0.5836 42304TIP3 H192017 1.209 11.042 14.140 -0.5066 1.8982 -2.4482 42304TIP3 H292018 1.350 10.995 14.167 -1.7846 -0.6744 0.3703 42305TIP3 OH292019 11.643 8.012 14.227 -0.1341 0.1782 -0.5298 42305TIP3 H192020 11.626 7.922 0.021 -0.3637 -0.0222 -1.3139 42305TIP3 H292021 11.704 8.004 14.154 -1.3421 0.5457 -1.6300 42306TIP3 OH292022 7.704 4.989 3.563 0.0020 -0.4878 -0.3694 42306TIP3 H192023 7.638 4.972 3.496 -1.0250 -1.0958 0.7553 42306TIP3 H292024 7.664 5.056 3.619 0.6657 -0.3053 -0.1014 42307TIP3 OH292025 6.197 7.590 9.623 -0.2638 -0.2087 0.3347 42307TIP3 H192026 6.129 7.619 9.684 -0.3391 0.8005 -0.2078 42307TIP3 H292027 6.155 7.594 9.537 -0.6725 -3.1339 0.3103 42308TIP3 OH292028 8.314 3.692 9.487 -0.1470 0.1170 0.2392 42308TIP3 H192029 8.303 3.597 9.489 -2.1155 0.3151 1.2206 42308TIP3 H292030 8.370 3.708 9.411 -2.7894 -1.5692 -2.2863 42309TIP3 OH292031 5.086 5.304 9.972 -0.1573 0.1354 -0.4582 42309TIP3 H192032 5.032 5.375 10.008 0.7849 -0.1400 1.6659 42309TIP3 H292033 5.026 5.230 9.965 0.0194 -0.5154 2.9866 42310TIP3 OH292034 8.576 10.605 10.039 0.1530 0.0566 -0.1674 42310TIP3 H192035 8.527 10.685 10.061 1.6097 1.1347 -0.6909 42310TIP3 H292036 8.642 10.598 10.108 0.7174 -0.0977 -0.7221 42311TIP3 OH292037 1.186 3.191 4.324 0.1729 -0.3274 -0.3402 42311TIP3 H192038 1.105 3.232 4.295 0.7260 0.7994 -0.3434 42311TIP3 H292039 1.169 3.097 4.317 0.0667 -0.1552 -3.7369 42312TIP3 OH292040 0.203 10.582 13.085 -0.1474 0.2090 0.1008 42312TIP3 H192041 0.114 10.551 13.065 -0.1605 1.2400 -1.6490 42312TIP3 H292042 0.191 10.673 13.111 0.4635 0.7134 -1.2695 42313TIP3 OH292043 7.778 6.880 13.572 0.3337 0.2453 -0.5561 42313TIP3 H192044 7.843 6.914 13.511 0.3754 -0.9680 -1.2218 42313TIP3 H292045 7.703 6.856 13.517 1.2497 -3.1305 -0.5860 42314TIP3 OH292046 11.030 10.824 13.850 0.3785 0.6151 0.4275 42314TIP3 H192047 11.125 10.825 13.856 0.4982 -1.9440 0.1939 42314TIP3 H292048 11.012 10.816 13.756 -0.0773 0.9236 0.4825 42315TIP3 OH292049 3.030 7.609 13.804 -0.0094 -0.4274 0.5223 42315TIP3 H192050 2.972 7.543 13.842 0.0671 -0.7539 0.0830 42315TIP3 H292051 3.091 7.559 13.750 1.9282 -0.3022 2.4841 42316TIP3 OH292052 2.644 3.563 11.577 0.5767 -0.1773 -0.3432 42316TIP3 H192053 2.687 3.606 11.503 -0.0639 1.3780 0.1343 42316TIP3 H292054 2.558 3.538 11.544 0.5053 0.0002 -0.2950 42317TIP3 OH292055 11.851 3.258 9.976 -0.1041 -1.3917 0.0179 42317TIP3 H192056 11.847 3.326 10.043 0.8216 -0.7733 -0.5288 42317TIP3 H292057 11.788 3.192 10.005 0.6582 -1.4044 1.7745 42318TIP3 OH292058 10.928 0.305 10.359 -0.6150 0.0517 -0.2726 42318TIP3 H192059 10.940 0.212 10.376 -0.4906 -0.1365 -1.3168 42318TIP3 H292060 11.010 0.346 10.386 -0.7528 -0.1026 0.3994 42319TIP3 OH292061 1.969 10.137 9.409 -0.7219 -0.0021 0.3179 42319TIP3 H192062 2.031 10.109 9.342 2.0676 -0.3193 2.7958 42319TIP3 H292063 1.977 10.233 9.409 0.8324 -0.0885 1.4326 42320TIP3 OH292064 5.514 1.245 11.139 0.2883 -0.4550 0.0180 42320TIP3 H192065 5.419 1.252 11.149 0.5249 1.7776 1.6115 42320TIP3 H292066 5.547 1.229 11.227 1.4126 -1.0711 -0.4903 42321TIP3 OH292067 5.240 4.553 13.812 -0.6348 -0.5399 0.7633 42321TIP3 H192068 5.280 4.614 13.751 -0.5637 0.3764 1.7014 42321TIP3 H292069 5.301 4.479 13.816 -0.7423 -0.7216 -0.4051 42322TIP3 OH292070 3.697 0.665 0.077 0.5227 -0.3912 0.2317 42322TIP3 H192071 3.716 0.577 0.047 -0.3096 -0.0785 -1.3267 42322TIP3 H292072 3.689 0.658 0.172 3.4549 -1.4055 0.4886 42323TIP3 OH292073 5.107 2.334 2.710 -0.1474 0.3039 0.0090 42323TIP3 H192074 5.100 2.420 2.751 2.4991 1.0730 -0.9499 42323TIP3 H292075 5.185 2.340 2.655 -1.3811 -1.8898 -2.1676 42324TIP3 OH292076 4.213 2.409 9.614 0.3175 0.4584 -0.0700 42324TIP3 H192077 4.137 2.441 9.664 -0.6333 -1.4226 -0.2473 42324TIP3 H292078 4.225 2.319 9.642 0.8384 -0.1130 -1.9630 42325TIP3 OH292079 8.069 12.152 12.399 0.4325 -0.0389 -0.0094 42325TIP3 H192080 7.987 12.167 12.446 0.1608 4.9895 -1.4888 42325TIP3 H292081 8.122 12.228 12.419 2.9003 -0.8554 -2.7302 42326TIP3 OH292082 7.699 1.512 13.028 -0.5518 0.1767 -0.1721 42326TIP3 H192083 7.684 1.572 13.101 -0.7100 -1.2382 1.0029 42326TIP3 H292084 7.687 1.566 12.950 -0.2899 1.7550 0.8311 42327TIP3 OH292085 8.500 5.753 13.930 -0.3103 0.0810 -0.3657 42327TIP3 H192086 8.581 5.714 13.964 -0.2257 1.2764 0.8976 42327TIP3 H292087 8.528 5.835 13.890 -0.9531 0.8987 0.7990 42328TIP3 OH292088 1.298 10.519 13.742 0.1712 -0.2772 -0.2197 42328TIP3 H192089 1.386 10.485 13.727 0.2761 0.3189 -1.0320 42328TIP3 H292090 1.261 10.462 13.810 0.8556 -1.0856 -0.5132 42329TIP3 OH292091 8.664 9.228 12.090 -1.1511 -0.4445 0.2915 42329TIP3 H192092 8.662 9.133 12.078 0.6613 -0.6321 1.2378 42329TIP3 H292093 8.626 9.263 12.009 -0.2163 -1.9304 -0.8287 42330TIP3 OH292094 3.452 8.324 10.034 0.0966 0.2877 0.5254 42330TIP3 H192095 3.445 8.229 10.025 0.3189 0.2932 0.2778 42330TIP3 H292096 3.374 8.358 9.990 1.1893 0.3193 -1.5010 42331TIP3 OH292097 8.761 10.711 0.507 -0.0455 -0.1343 0.5052 42331TIP3 H192098 8.714 10.738 0.429 -0.2194 -0.3054 0.5496 42331TIP3 H292099 8.853 10.715 0.482 -0.1278 -0.9467 0.0411 42332TIP3 OH292100 5.145 10.939 12.247 0.3605 -0.2562 1.0041 42332TIP3 H192101 5.180 10.861 12.290 -1.5181 -0.8088 1.6025 42332TIP3 H292102 5.100 10.987 12.316 1.3272 1.3042 0.6033 42333TIP3 OH292103 0.824 6.647 13.344 0.4786 0.0596 -0.1210 42333TIP3 H192104 0.818 6.627 13.251 0.0345 1.9031 -0.5409 42333TIP3 H292105 0.895 6.592 13.377 0.1939 -1.1150 -1.3850 42334TIP3 OH292106 6.137 7.829 4.224 0.1112 0.0053 0.0269 42334TIP3 H192107 6.182 7.850 4.306 1.6240 1.5342 -1.1121 42334TIP3 H292108 6.128 7.914 4.180 0.4728 -0.9196 -1.9133 42335TIP3 OH292109 2.558 7.168 13.912 0.7394 0.1123 0.5612 42335TIP3 H192110 2.571 7.256 13.877 -0.8414 0.9599 1.9442 42335TIP3 H292111 2.556 7.179 14.007 -1.0669 -1.1301 0.7299 42336TIP3 OH292112 3.283 11.466 4.737 -0.2894 -0.2210 0.1591 42336TIP3 H192113 3.315 11.448 4.648 -0.3099 -0.4480 0.1967 42336TIP3 H292114 3.216 11.399 4.752 -0.5452 0.0454 0.2084 42337TIP3 OH292115 6.496 11.336 3.053 -0.5431 0.3259 -0.2310 42337TIP3 H192116 6.454 11.253 3.076 -1.4179 1.2265 1.5934 42337TIP3 H292117 6.441 11.373 2.985 -1.4933 0.4724 0.5994 42338TIP3 OH292118 5.690 5.168 4.091 0.0015 -0.1722 -0.0663 42338TIP3 H192119 5.784 5.184 4.097 -0.2463 1.4087 0.0344 42338TIP3 H292120 5.655 5.199 4.174 -0.7445 0.5170 -0.6149 42339TIP3 OH292121 6.244 7.811 11.450 0.0161 -0.1473 -0.3897 42339TIP3 H192122 6.186 7.852 11.514 0.2997 1.6427 -1.2094 42339TIP3 H292123 6.219 7.851 11.366 2.9707 1.4305 -0.6588 42340TIP3 OH292124 3.484 3.600 1.239 0.2440 -0.0480 -0.1353 42340TIP3 H192125 3.468 3.525 1.295 0.0499 0.0922 -0.0015 42340TIP3 H292126 3.548 3.653 1.287 0.8889 -0.4547 -0.5296 42341TIP3 OH292127 4.994 2.410 1.361 0.5234 0.2780 -0.2330 42341TIP3 H192128 5.022 2.351 1.290 1.7407 -0.5185 0.8473 42341TIP3 H292129 4.992 2.496 1.321 0.0858 -0.3003 -1.5173 42342TIP3 OH292130 1.851 5.137 1.807 -0.3372 -0.1930 -0.6536 42342TIP3 H192131 1.883 5.064 1.860 -0.7736 0.5384 0.6980 42342TIP3 H292132 1.922 5.202 1.810 -1.1550 0.7107 0.8760 42343TIP3 OH292133 9.532 7.956 0.597 0.0032 -0.0433 0.4059 42343TIP3 H192134 9.477 7.987 0.669 -0.4269 -1.4511 0.7255 42343TIP3 H292135 9.597 7.900 0.639 0.1919 -0.2995 -0.2186 42344TIP3 OH292136 5.306 2.533 9.096 -0.2338 0.3023 0.0985 42344TIP3 H192137 5.319 2.628 9.106 1.1992 -0.0786 2.9855 42344TIP3 H292138 5.374 2.494 9.150 -1.8186 -2.3862 0.3242 42345TIP3 OH292139 4.063 11.773 11.339 0.3487 0.1378 0.3306 42345TIP3 H192140 4.043 11.840 11.404 1.7038 -0.7135 1.6954 42345TIP3 H292141 4.134 11.722 11.379 0.6767 -0.9008 -1.4970 42346TIP3 OH292142 3.251 4.402 11.011 -0.1590 -0.1434 0.0680 42346TIP3 H192143 3.261 4.351 11.092 0.2364 0.6274 0.5198 42346TIP3 H292144 3.341 4.413 10.979 0.3241 3.7064 2.1775 42347TIP3 OH292145 5.429 6.387 1.920 -0.6543 -0.4358 -0.5089 42347TIP3 H192146 5.508 6.333 1.922 0.4356 0.8795 -2.9690 42347TIP3 H292147 5.363 6.335 1.965 0.6960 -3.1661 -1.4620 42348TIP3 OH292148 5.798 9.313 8.947 -0.4140 -0.0306 -0.5051 42348TIP3 H192149 5.808 9.371 8.872 0.5749 2.1489 1.1740 42348TIP3 H292150 5.884 9.273 8.959 -0.4753 -0.1219 -0.3501 42349TIP3 OH292151 8.927 0.651 3.674 -0.7175 -0.1825 -0.0685 42349TIP3 H192152 8.904 0.716 3.608 -1.3580 -0.5175 -0.1852 42349TIP3 H292153 8.956 0.702 3.749 -2.4124 0.3089 0.2959 42350TIP3 OH292154 0.568 0.529 1.526 -0.3647 -0.7204 0.2618 42350TIP3 H192155 0.509 0.532 1.602 1.4450 -0.5639 1.7460 42350TIP3 H292156 0.569 0.618 1.492 1.3961 0.0841 2.2199 42351TIP3 OH292157 7.136 8.891 8.942 0.6386 -0.1053 0.0547 42351TIP3 H192158 7.091 8.975 8.933 0.1934 -0.2225 1.0211 42351TIP3 H292159 7.198 8.888 8.869 -0.8316 0.1193 -1.2650 42352TIP3 OH292160 4.722 0.241 4.923 0.2366 -0.3901 0.8559 42352TIP3 H192161 4.636 0.226 4.884 1.5674 -1.6983 -1.8567 42352TIP3 H292162 4.754 0.321 4.883 0.4543 -0.1045 1.5746 42353TIP3 OH292163 11.115 5.711 2.772 -0.6272 -0.1606 -0.3231 42353TIP3 H192164 11.052 5.655 2.817 1.3451 -0.5331 2.1951 42353TIP3 H292165 11.189 5.654 2.752 0.4272 1.0073 0.0901 42354TIP3 OH292166 1.110 1.372 2.362 -0.0981 0.2524 -0.2073 42354TIP3 H192167 1.068 1.295 2.323 1.1597 -0.3998 -0.3346 42354TIP3 H292168 1.143 1.422 2.287 0.8164 -0.1153 -0.0618 42355TIP3 OH292169 1.547 7.304 13.032 0.1802 0.3737 -0.2785 42355TIP3 H192170 1.471 7.331 13.082 0.5764 1.8179 -0.4034 42355TIP3 H292171 1.619 7.357 13.067 1.1662 -1.0222 -0.0927 42356TIP3 OH292172 0.678 1.849 12.221 -0.2969 0.6211 0.1510 42356TIP3 H192173 0.587 1.867 12.243 -0.2360 1.4352 -0.2204 42356TIP3 H292174 0.675 1.821 12.129 0.0129 2.6091 -0.5152 42357TIP3 OH292175 3.381 0.219 2.513 0.1061 0.2687 0.1674 42357TIP3 H192176 3.370 0.127 2.535 1.6429 0.0240 0.0482 42357TIP3 H292177 3.346 0.227 2.424 3.2743 -1.0860 -1.3296 42358TIP3 OH292178 7.336 7.757 3.314 0.4122 0.0545 -0.2575 42358TIP3 H192179 7.287 7.814 3.254 -0.5972 -0.1695 0.3251 42358TIP3 H292180 7.339 7.807 3.396 0.2706 -0.3663 0.0065 42359TIP3 OH292181 11.776 2.528 12.725 0.5177 0.4721 -0.2568 42359TIP3 H192182 11.815 2.615 12.717 -0.9220 1.1669 -0.0769 42359TIP3 H292183 11.692 2.536 12.680 0.4528 -0.8959 -0.4147 42360TIP3 OH292184 9.184 9.063 8.733 0.4379 0.0126 -0.3251 42360TIP3 H192185 9.189 9.120 8.656 -0.7044 0.8374 0.1964 42360TIP3 H292186 9.100 9.018 8.724 1.1145 -1.2701 -0.4876 42361TIP3 OH292187 3.567 10.220 14.044 0.2945 -0.4856 0.5439 42361TIP3 H192188 3.518 10.158 14.098 -0.0084 -0.0415 0.7859 42361TIP3 H292189 3.548 10.306 14.082 1.2406 -0.2962 0.6365 42362TIP3 OH292190 3.684 8.660 3.473 0.9616 0.3478 0.1280 42362TIP3 H192191 3.747 8.679 3.543 1.1317 1.9691 -0.4194 42362TIP3 H292192 3.643 8.745 3.454 -1.7072 -0.7082 0.7412 42363TIP3 OH292193 12.113 9.860 12.194 0.6136 0.1297 -0.4407 42363TIP3 H192194 12.023 9.890 12.178 0.1634 -0.5297 0.7150 42363TIP3 H292195 12.160 9.880 12.113 -0.8778 -0.6629 -1.5600 42364TIP3 OH292196 10.602 5.353 3.500 0.0503 0.0526 0.2025 42364TIP3 H192197 10.551 5.354 3.581 -1.6353 2.1802 -0.7780 42364TIP3 H292198 10.539 5.326 3.433 0.7945 0.5430 -0.7127 42365TIP3 OH292199 9.967 0.188 1.647 0.5667 -0.3176 0.4897 42365TIP3 H192200 10.050 0.164 1.687 0.7933 0.6646 0.6327 42365TIP3 H292201 9.972 0.154 1.558 1.2732 0.0532 0.3842 42366TIP3 OH292202 4.242 11.110 3.653 -0.1053 -0.2372 -0.4346 42366TIP3 H192203 4.271 11.102 3.745 0.5102 -0.3104 -0.6272 42366TIP3 H292204 4.310 11.063 3.603 -0.6664 -0.5701 -0.8913 42367TIP3 OH292205 2.895 8.989 1.761 -0.3601 0.3519 -0.1782 42367TIP3 H192206 2.968 8.949 1.714 0.7992 1.6028 0.4860 42367TIP3 H292207 2.843 9.033 1.693 -0.2470 -0.1592 -0.5997 42368TIP3 OH292208 1.774 9.409 0.485 0.1256 -0.6397 0.1553 42368TIP3 H192209 1.688 9.413 0.443 0.6981 3.2063 -1.0512 42368TIP3 H292210 1.826 9.353 0.427 0.0658 2.1634 -2.9070 42369TIP3 OH292211 1.687 6.795 1.508 0.0334 -0.6181 -0.5741 42369TIP3 H192212 1.619 6.747 1.461 -1.3807 0.1467 0.5717 42369TIP3 H292213 1.757 6.808 1.444 -0.0467 -3.0901 -1.2570 42370TIP3 OH292214 2.042 8.594 1.541 -0.4529 -0.2418 -0.3770 42370TIP3 H192215 2.074 8.576 1.453 1.1914 0.3189 0.0624 42370TIP3 H292216 1.998 8.679 1.534 0.7728 0.4177 -0.4517 42371TIP3 OH292217 10.034 7.683 12.358 -0.5251 -0.7103 -0.1554 42371TIP3 H192218 10.128 7.691 12.377 -0.3329 1.2763 -1.6061 42371TIP3 H292219 10.016 7.590 12.368 1.8505 -1.3351 -0.8131 42372TIP3 OH292220 1.685 1.961 9.754 -0.1345 -0.1233 0.0153 42372TIP3 H192221 1.645 2.028 9.809 1.1626 0.4303 0.3225 42372TIP3 H292222 1.627 1.886 9.763 0.6647 -0.5350 3.2681 42373TIP3 OH292223 0.134 10.979 2.778 -0.6130 -0.1585 -0.2969 42373TIP3 H192224 0.152 10.887 2.797 0.5578 0.1879 0.3215 42373TIP3 H292225 0.186 10.999 2.701 -0.6788 0.0489 -0.2891 42374TIP3 OH292226 10.603 7.334 5.096 -0.3577 -0.4373 0.1742 42374TIP3 H192227 10.601 7.421 5.057 2.2491 -0.7795 -1.0069 42374TIP3 H292228 10.652 7.345 5.177 -0.4416 -0.7228 0.2638 42375TIP3 OH292229 1.145 10.537 1.389 -0.1669 -0.1221 0.5204 42375TIP3 H192230 1.115 10.611 1.335 -1.9054 0.4365 2.1322 42375TIP3 H292231 1.064 10.493 1.414 0.1542 1.3587 5.0061 42376TIP3 OH292232 2.600 10.521 5.260 0.8006 0.3612 -0.0809 42376TIP3 H192233 2.521 10.479 5.295 2.5470 -1.7741 1.6595 42376TIP3 H292234 2.619 10.592 5.321 1.4727 -0.6504 0.9397 42377TIP3 OH292235 7.239 1.191 1.456 0.1393 0.0035 -0.1877 42377TIP3 H192236 7.262 1.127 1.524 1.8962 -1.4321 -1.9984 42377TIP3 H292237 7.145 1.206 1.468 -0.0042 -1.7109 1.3138 42378TIP3 OH292238 2.803 8.849 10.038 0.3188 -0.5238 -0.0857 42378TIP3 H192239 2.718 8.881 10.067 0.8277 1.3915 -0.5853 42378TIP3 H292240 2.813 8.764 10.081 -1.0949 -0.0135 1.3106 42379TIP3 OH292241 4.624 9.844 1.231 0.3507 -0.4734 0.2562 42379TIP3 H192242 4.595 9.802 1.150 0.3880 -1.0484 0.5391 42379TIP3 H292243 4.589 9.789 1.301 -0.2576 0.3964 0.6510 42380TIP3 OH292244 6.038 10.837 14.162 -0.0944 -0.1414 0.4677 42380TIP3 H192245 6.054 10.784 0.006 0.6807 0.0251 0.4343 42380TIP3 H292246 5.948 10.867 14.171 -0.0866 -0.3161 1.1843 42381TIP3 OH292247 4.833 0.503 4.376 0.7971 -0.4364 0.9449 42381TIP3 H192248 4.809 0.539 4.290 1.5523 1.0504 1.3266 42381TIP3 H292249 4.891 0.430 4.356 1.6248 0.4076 0.1977 42382TIP3 OH292250 9.357 9.017 14.183 0.0214 -0.0996 0.4421 42382TIP3 H192251 9.447 9.018 14.217 0.1954 1.6623 -0.0055 42382TIP3 H292252 9.343 9.105 14.148 -2.9446 0.7721 3.2527 42383TIP3 OH292253 0.621 7.424 1.874 -0.4348 0.1997 0.1859 42383TIP3 H192254 0.594 7.352 1.930 0.5621 0.8543 1.5869 42383TIP3 H292255 0.582 7.502 1.915 1.2091 0.8224 0.6571 42384TIP3 OH292256 0.306 9.584 2.668 0.1972 -0.3313 -0.0148 42384TIP3 H192257 0.265 9.520 2.610 1.6641 1.0223 -2.7254 42384TIP3 H292258 0.236 9.645 2.690 -0.4720 -1.0811 -0.0425 42385TIP3 OH292259 7.395 9.298 9.405 0.5068 -0.1244 0.4355 42385TIP3 H192260 7.330 9.316 9.473 -1.5628 -0.8524 -1.2640 42385TIP3 H292261 7.357 9.228 9.352 2.6192 -0.4737 -0.7562 42386TIP3 OH292262 0.670 4.355 9.034 0.3466 -0.0335 0.5362 42386TIP3 H192263 0.703 4.375 8.946 -0.5760 4.4969 0.9401 42386TIP3 H292264 0.580 4.328 9.019 0.2190 0.6201 0.0222 42387TIP3 OH292265 6.611 3.274 1.165 -0.1695 0.2903 0.3959 42387TIP3 H192266 6.645 3.308 1.082 -1.3890 -2.0194 -1.1532 42387TIP3 H292267 6.530 3.324 1.180 0.7397 1.6637 0.9921 42388TIP3 OH292268 7.729 5.714 11.719 -0.0853 -0.3798 -0.1665 42388TIP3 H192269 7.810 5.671 11.694 0.0241 0.2982 -1.0349 42388TIP3 H292270 7.756 5.800 11.752 -0.3764 -0.5488 0.5237 42389TIP3 OH292271 3.808 8.453 3.323 -0.4898 -0.4379 -0.6176 42389TIP3 H192272 3.797 8.469 3.230 2.1487 1.0417 -0.7684 42389TIP3 H292273 3.797 8.539 3.364 2.1263 -0.2569 -0.0779 42390TIP3 OH292274 12.116 3.579 10.731 0.0554 0.2411 0.2948 42390TIP3 H192275 12.054 3.515 10.698 -0.9831 1.0889 0.5224 42390TIP3 H292276 12.168 3.532 10.796 0.1614 -0.6779 -0.4495 42391TIP3 OH292277 7.888 7.627 13.342 0.0723 0.2158 -0.1031 42391TIP3 H192278 7.935 7.559 13.390 0.6932 1.1831 0.6658 42391TIP3 H292279 7.796 7.614 13.367 0.4352 1.0971 1.9094 42392TIP3 OH292280 5.800 4.938 10.561 0.2353 -0.2477 0.3039 42392TIP3 H192281 5.710 4.956 10.585 0.0172 -1.2648 0.2863 42392TIP3 H292282 5.819 4.998 10.489 -1.2839 -1.8086 -1.4858 42393TIP3 OH292283 8.321 7.648 0.990 0.3309 0.2484 0.7088 42393TIP3 H192284 8.393 7.611 1.041 0.4296 0.2343 0.5585 42393TIP3 H292285 8.298 7.578 0.928 1.8012 1.1192 -0.9039 42394TIP3 OH292286 5.695 8.690 11.758 -0.4182 -0.7147 -0.5351 42394TIP3 H192287 5.717 8.730 11.842 -0.6975 -1.3877 -0.1308 42394TIP3 H292288 5.675 8.764 11.700 1.3833 -0.1548 -0.4969 42395TIP3 OH292289 8.000 3.672 0.416 -0.0061 -0.2933 -0.3610 42395TIP3 H192290 7.927 3.682 0.477 -1.0399 -0.6757 -1.4947 42395TIP3 H292291 8.058 3.746 0.436 -0.9569 0.3219 0.2082 42396TIP3 OH292292 0.392 7.910 4.299 0.4932 -0.2099 -0.1132 42396TIP3 H192293 0.371 7.835 4.244 0.7270 0.0900 -0.6177 42396TIP3 H292294 0.308 7.957 4.308 0.2712 -0.7170 0.4958 42397TIP3 OH292295 11.603 9.670 3.995 0.3220 -0.2133 0.3997 42397TIP3 H192296 11.558 9.737 3.942 -4.0433 -2.0972 1.2477 42397TIP3 H292297 11.632 9.605 3.932 -0.3587 -0.0784 -0.0682 42398TIP3 OH292298 6.329 3.552 4.886 -0.5888 -0.0241 0.3198 42398TIP3 H192299 6.287 3.533 4.802 2.7575 0.3542 -1.5909 42398TIP3 H292300 6.321 3.470 4.935 3.4525 -3.0002 -3.2465 42399TIP3 OH292301 5.151 1.360 9.699 0.0886 -0.1651 0.0940 42399TIP3 H192302 5.134 1.323 9.786 -2.5687 0.0963 -0.2430 42399TIP3 H292303 5.193 1.289 9.651 -0.8784 -1.2526 0.7929 42400TIP3 OH292304 1.368 3.456 1.190 0.2550 -0.1292 -0.2103 42400TIP3 H192305 1.459 3.487 1.190 0.8957 -1.8818 -0.5029 42400TIP3 H292306 1.316 3.536 1.181 1.7853 0.8577 -0.8259 42401TIP3 OH292307 8.756 1.882 10.426 0.2516 0.2288 0.1179 42401TIP3 H192308 8.846 1.853 10.440 0.0151 -0.3595 0.4589 42401TIP3 H292309 8.707 1.846 10.500 -0.2346 0.6689 0.0165 42402TIP3 OH292310 5.983 10.562 11.603 0.1129 -0.1408 0.2688 42402TIP3 H192311 6.008 10.524 11.688 -1.0580 -0.5256 0.4598 42402TIP3 H292312 5.894 10.595 11.617 0.0329 0.0922 -0.7290 42403TIP3 OH292313 1.259 3.261 13.584 -0.7256 -0.0511 0.3595 42403TIP3 H192314 1.207 3.189 13.622 -1.5220 0.0138 -0.5670 42403TIP3 H292315 1.336 3.218 13.547 -1.8488 -0.6485 -1.3954 42404TIP3 OH292316 3.765 7.190 11.266 0.6289 0.1490 0.1867 42404TIP3 H192317 3.806 7.241 11.196 2.9219 -2.8013 -0.8277 42404TIP3 H292318 3.837 7.167 11.325 -0.0371 -2.6058 0.0807 42405TIP3 OH292319 1.412 9.121 10.008 0.4628 -0.1349 -0.6982 42405TIP3 H192320 1.434 9.062 9.936 0.5618 0.4042 -1.1202 42405TIP3 H292321 1.414 9.208 9.968 -0.3127 0.1032 -0.2397 42406TIP3 OH292322 6.115 1.624 12.072 -0.3472 -0.2220 -0.4055 42406TIP3 H192323 6.050 1.620 12.142 -0.6547 -0.6541 -0.7136 42406TIP3 H292324 6.157 1.538 12.074 -1.0689 -0.6149 -1.4238 42407TIP3 OH292325 7.327 9.788 2.570 0.3222 -0.1376 -0.2870 42407TIP3 H192326 7.396 9.751 2.515 -0.5885 0.6108 -2.0005 42407TIP3 H292327 7.294 9.863 2.520 -0.5174 0.6140 1.3144 42408TIP3 OH292328 0.308 7.251 1.530 0.1785 0.4060 -0.1549 42408TIP3 H192329 0.223 7.294 1.538 0.4527 0.9470 -0.0579 42408TIP3 H292330 0.366 7.303 1.586 0.5215 -0.0956 -0.0369 42409TIP3 OH292331 8.341 10.753 0.783 -0.2771 -0.3137 0.6032 42409TIP3 H192332 8.388 10.672 0.802 -0.2158 -0.4945 -0.2673 42409TIP3 H292333 8.407 10.821 0.788 -0.0209 -0.5001 -0.0697 42410TIP3 OH292334 4.365 2.074 9.083 -0.5773 -0.2450 0.5959 42410TIP3 H192335 4.390 2.052 8.994 2.4111 2.1839 0.6398 42410TIP3 H292336 4.302 2.145 9.074 -1.1424 -0.7587 0.4471 42411TIP3 OH292337 11.300 7.991 3.704 0.4716 -0.5581 0.1089 42411TIP3 H192338 11.395 7.995 3.692 0.5215 -1.1764 0.2740 42411TIP3 H292339 11.269 7.943 3.628 0.2411 -0.0032 -0.1541 42412TIP3 OH292340 2.692 0.063 0.281 -0.1551 0.0267 0.7723 42412TIP3 H192341 2.666 0.131 0.343 -0.4124 1.6760 -1.0397 42412TIP3 H292342 2.782 0.042 0.304 -0.0294 1.0874 1.3034 42413TIP3 OH292343 8.319 0.432 2.016 -0.7843 -0.3318 0.3711 42413TIP3 H192344 8.227 0.444 2.038 -0.5342 0.6231 0.9640 42413TIP3 H292345 8.358 0.392 2.093 -0.8834 -1.7054 -0.2581 42414TIP3 OH292346 2.820 6.073 6.576 0.1335 -0.5079 -0.3479 42414TIP3 H192347 2.867 5.994 6.551 0.4675 -0.5019 0.2498 42414TIP3 H292348 2.877 6.117 6.639 -1.5124 -1.5247 1.9886 42415TIP3 OH292349 6.996 10.934 10.185 -0.6598 0.2596 -0.3107 42415TIP3 H192350 7.090 10.923 10.198 -0.8580 -0.5716 0.4584 42415TIP3 H292351 6.959 10.847 10.197 -1.7408 0.8987 1.3792 42416TIP3 OH292352 6.939 5.251 1.912 -0.1041 0.0293 0.3476 42416TIP3 H192353 6.845 5.239 1.897 0.0793 -1.9094 0.5493 42416TIP3 H292354 6.961 5.185 1.977 1.1913 1.2710 1.2273 42417TIP3 OH292355 7.657 0.228 10.649 -0.0032 -0.2722 0.2118 42417TIP3 H192356 7.567 0.234 10.681 -0.4393 -1.4825 -0.6938 42417TIP3 H292357 7.653 0.260 10.559 0.7994 1.1222 0.6384 42418TIP3 OH292358 2.993 1.653 4.815 0.4534 -0.4042 -0.3706 42418TIP3 H192359 3.060 1.697 4.764 -0.2755 1.3155 0.0939 42418TIP3 H292360 2.927 1.721 4.833 -1.2300 -1.9155 -0.4944 42419TIP3 OH292361 0.718 5.806 12.983 -0.2462 0.0257 -0.4815 42419TIP3 H192362 0.683 5.738 12.925 1.2891 -0.6590 -0.6805 42419TIP3 H292363 0.743 5.877 12.924 -0.7495 0.2596 -0.4102 42420TIP3 OH292364 5.971 9.408 3.982 -0.4933 0.0923 -0.2236 42420TIP3 H192365 5.965 9.343 3.913 -0.1059 0.8451 -0.9894 42420TIP3 H292366 5.901 9.386 4.042 -1.2765 -0.1761 -1.2119 42421TIP3 OH292367 4.458 2.771 12.158 0.3011 0.3707 -0.3439 42421TIP3 H192368 4.394 2.765 12.229 0.3752 0.3515 -0.2776 42421TIP3 H292369 4.416 2.729 12.084 -1.2512 3.5240 -1.4100 42422TIP3 OH292370 9.864 10.423 5.505 -0.1839 1.0041 -0.5963 42422TIP3 H192371 9.915 10.343 5.491 -0.8911 0.6775 -1.3610 42422TIP3 H292372 9.894 10.482 5.436 1.6788 2.1156 1.0531 42423TIP3 OH292373 10.397 2.848 5.267 -0.3019 -0.3039 -0.1181 42423TIP3 H192374 10.463 2.852 5.336 0.2719 0.2691 -0.6790 42423TIP3 H292375 10.315 2.872 5.309 -0.0116 -0.2617 0.4259 42424TIP3 OH292376 12.004 11.556 11.788 -0.0886 -0.0952 0.0584 42424TIP3 H192377 12.085 11.542 11.836 0.8386 -0.5954 -1.5509 42424TIP3 H292378 11.964 11.634 11.827 0.6293 -0.4539 1.5484 42425TIP3 OH292379 6.388 3.164 3.088 -0.0985 -0.1224 0.7580 42425TIP3 H192380 6.399 3.199 3.176 -1.7630 0.5730 0.7139 42425TIP3 H292381 6.460 3.202 3.037 0.8908 -0.5520 1.7849 42426TIP3 OH292382 4.386 9.295 11.517 -0.0134 0.0135 -0.3919 42426TIP3 H192383 4.472 9.281 11.477 -0.8711 -1.0212 -1.9856 42426TIP3 H292384 4.341 9.354 11.456 -0.1612 1.2898 0.8899 42427TIP3 OH292385 7.985 7.871 12.959 -0.3936 -0.2810 -0.1246 42427TIP3 H192386 7.960 7.791 12.915 -0.5137 -0.5167 0.3594 42427TIP3 H292387 7.959 7.857 13.050 1.7556 -0.6782 0.4900 42428TIP3 OH292388 9.291 9.089 10.305 0.1042 0.1928 -0.4207 42428TIP3 H192389 9.247 9.059 10.385 -1.4369 -1.4646 -1.7971 42428TIP3 H292390 9.382 9.062 10.316 -0.2083 -0.5182 0.5565 42429TIP3 OH292391 1.561 7.929 12.334 0.3569 0.0938 0.0176 42429TIP3 H192392 1.650 7.957 12.313 1.7276 -2.8313 1.4038 42429TIP3 H292393 1.547 7.958 12.424 0.1428 0.0347 0.0046 42430TIP3 OH292394 8.635 10.692 12.603 -0.3315 -0.0856 0.0773 42430TIP3 H192395 8.658 10.605 12.637 -1.4097 -1.0184 -1.4679 42430TIP3 H292396 8.692 10.704 12.527 -1.4767 -0.2928 -0.8430 42431TIP3 OH292397 2.254 8.433 9.973 -0.0110 0.1938 0.1812 42431TIP3 H192398 2.305 8.461 9.897 0.8150 1.5812 1.2049 42431TIP3 H292399 2.304 8.360 10.010 -0.5424 -0.6466 -0.7176 42432TIP3 OH292400 8.213 10.371 5.074 -0.0243 0.2366 -0.2811 42432TIP3 H192401 8.178 10.281 5.074 -1.1009 0.6359 -1.1193 42432TIP3 H292402 8.191 10.405 4.987 1.4464 0.9263 -0.4265 42433TIP3 OH292403 4.095 8.308 10.911 -0.4501 -0.1751 0.1199 42433TIP3 H192404 4.089 8.370 10.985 -0.3027 -1.3957 1.1978 42433TIP3 H292405 4.187 8.307 10.887 0.1441 -2.1422 2.1102 42434TIP3 OH292406 4.872 10.615 4.857 0.2704 -0.1844 -0.3284 42434TIP3 H192407 4.931 10.615 4.781 0.9381 0.8615 0.1679 42434TIP3 H292408 4.857 10.708 4.876 0.2304 -0.4265 0.9186 42435TIP3 OH292409 3.312 5.677 10.823 -0.3327 -0.1526 -0.0421 42435TIP3 H192410 3.234 5.651 10.775 -0.2379 -0.5854 0.0255 42435TIP3 H292411 3.339 5.759 10.784 -1.9328 1.0432 1.2136 42436TIP3 OH292412 12.090 2.996 11.053 -0.6027 -0.1468 -0.4159 42436TIP3 H192413 12.144 3.073 11.069 -1.7306 0.6446 -0.2660 42436TIP3 H292414 12.034 2.989 11.130 -1.8998 0.0992 -1.2921 42437TIP3 OH292415 4.973 9.157 0.218 0.4408 0.8955 0.2090 42437TIP3 H192416 4.905 9.174 0.153 -2.0367 1.9371 2.8453 42437TIP3 H292417 4.993 9.243 0.256 2.4514 0.4393 0.3164 42438TIP3 OH292418 11.236 8.595 10.065 0.3965 -0.3725 -0.4671 42438TIP3 H192419 11.265 8.630 10.149 -0.3965 1.3292 -0.8455 42438TIP3 H292420 11.157 8.545 10.084 -0.5647 1.1410 -0.3272 42439TIP3 OH292421 4.470 4.536 13.357 -0.6355 -0.1274 -0.3762 42439TIP3 H192422 4.556 4.492 13.357 -0.4471 0.2384 -1.1519 42439TIP3 H292423 4.487 4.622 13.394 -0.3780 0.4779 -1.8378 42440TIP3 OH292424 9.831 3.124 9.425 -0.0895 0.6616 -0.3843 42440TIP3 H192425 9.865 3.045 9.466 -0.0290 1.2123 0.6589 42440TIP3 H292426 9.823 3.102 9.332 1.2985 -0.0952 -0.3516 42441TIP3 OH292427 4.356 8.722 9.537 0.5441 0.5443 0.7587 42441TIP3 H192428 4.370 8.640 9.585 -3.1425 -0.9506 -0.3776 42441TIP3 H292429 4.298 8.773 9.594 0.0301 0.8268 -0.0026 42442TIP3 OH292430 9.805 3.606 4.215 -0.0481 0.6568 -0.4771 42442TIP3 H192431 9.900 3.609 4.204 0.0210 -0.5671 -0.2648 42442TIP3 H292432 9.791 3.555 4.295 -0.8844 0.9318 -0.4387 42443TIP3 OH292433 11.214 8.551 0.250 -0.6828 0.4685 -0.1618 42443TIP3 H192434 11.171 8.635 0.235 0.4461 0.8416 -1.4603 42443TIP3 H292435 11.259 8.562 0.334 -1.2504 0.8536 0.0956 42444TIP3 OH292436 2.795 6.110 13.646 -0.2881 -0.1314 0.1990 42444TIP3 H192437 2.778 6.113 13.741 0.6275 2.2058 0.3598 42444TIP3 H292438 2.888 6.132 13.638 -0.4298 0.0108 -1.2612 42445TIP3 OH292439 1.149 9.866 12.587 -0.0308 -0.0770 -0.0216 42445TIP3 H192440 1.173 9.823 12.506 0.7572 1.1892 -0.4800 42445TIP3 H292441 1.186 9.954 12.581 -0.3377 0.2002 1.5136 42446TIP3 OH292442 6.471 5.796 2.270 -0.1617 0.1135 -0.2074 42446TIP3 H192443 6.389 5.752 2.289 -0.2344 0.5274 0.4562 42446TIP3 H292444 6.446 5.883 2.240 -0.0664 -0.5610 -2.4697 42447TIP3 OH292445 7.205 11.578 0.944 -0.2823 -0.4208 0.1200 42447TIP3 H192446 7.223 11.608 1.033 -1.5692 1.9052 -0.3006 42447TIP3 H292447 7.216 11.656 0.890 -3.2790 -0.7619 -1.2044 42448TIP3 OH292448 5.637 7.232 12.955 -0.8050 -0.1679 0.0503 42448TIP3 H192449 5.700 7.161 12.943 0.2080 0.7037 0.0888 42448TIP3 H292450 5.683 7.295 13.010 -1.1067 1.2217 -1.2284 42449TIP3 OH292451 9.269 2.725 2.985 0.4512 0.5686 -0.5913 42449TIP3 H192452 9.213 2.789 2.942 0.4398 -0.1041 -1.6220 42449TIP3 H292453 9.264 2.647 2.929 1.4464 0.0828 -0.0401 42450TIP3 OH292454 4.693 10.910 13.202 0.6596 -0.1473 0.4682 42450TIP3 H192455 4.725 10.830 13.160 1.4590 0.4496 -0.1017 42450TIP3 H292456 4.740 10.915 13.285 1.9939 0.6468 -0.2982 42451TIP3 OH292457 1.950 5.525 11.313 0.0515 0.3298 -0.3906 42451TIP3 H192458 1.961 5.601 11.370 -0.2028 0.5188 -0.5883 42451TIP3 H292459 1.967 5.450 11.370 1.5587 0.5616 -0.4904 42452TIP3 OH292460 3.384 0.434 9.140 -0.4871 0.0008 -0.1144 42452TIP3 H192461 3.300 0.480 9.140 0.1073 1.1472 1.2202 42452TIP3 H292462 3.436 0.477 9.208 1.3809 -0.3446 -1.2417 42453TIP3 OH292463 11.212 10.765 9.687 -0.5089 0.0242 -0.3890 42453TIP3 H192464 11.271 10.769 9.611 0.4831 -0.5041 0.3341 42453TIP3 H292465 11.263 10.804 9.758 -1.4494 0.5530 0.0105 42454TIP3 OH292466 2.092 3.785 1.787 -0.7563 0.2062 -0.1043 42454TIP3 H192467 2.041 3.768 1.866 -1.2447 0.3184 -0.3960 42454TIP3 H292468 2.062 3.720 1.724 -0.2350 -0.0047 -0.1436 42455TIP3 OH292469 1.763 8.459 3.807 0.6803 -0.3383 -0.7141 42455TIP3 H192470 1.788 8.371 3.833 2.7504 0.1070 -1.0128 42455TIP3 H292471 1.832 8.487 3.747 -0.6092 1.0183 -1.6412 42456TIP3 OH292472 4.804 4.478 14.166 -0.4604 -0.3650 -0.0889 42456TIP3 H192473 4.863 4.468 14.091 -1.1074 -0.7770 -0.5524 42456TIP3 H292474 4.852 4.535 14.226 0.5028 -0.8597 -0.3588 42457TIP3 OH292475 8.502 0.180 11.832 0.7851 0.6431 0.0923 42457TIP3 H192476 8.435 0.115 11.852 0.2062 1.2173 0.0497 42457TIP3 H292477 8.457 0.247 11.780 1.6060 0.5804 -0.7336 42458TIP3 OH292478 1.266 3.750 9.635 0.4363 0.1910 0.3285 42458TIP3 H192479 1.295 3.840 9.650 0.7675 0.0764 0.3879 42458TIP3 H292480 1.171 3.756 9.622 0.7923 0.9149 -2.5363 42459TIP3 OH292481 3.528 11.932 3.615 -0.2335 0.2259 0.1010 42459TIP3 H192482 3.600 11.995 3.615 1.5020 -1.4913 3.0117 42459TIP3 H292483 3.513 11.913 3.522 0.3729 3.4628 -0.7905 42460TIP3 OH292484 11.669 5.894 11.445 -0.0174 0.0557 0.2305 42460TIP3 H192485 11.662 5.841 11.524 -2.4767 -0.9306 -0.5561 42460TIP3 H292486 11.726 5.844 11.387 0.0082 -0.3129 0.5705 42461TIP3 OH292487 3.878 5.967 13.726 0.3539 -0.0706 -0.5991 42461TIP3 H192488 3.893 5.890 13.780 2.1031 -1.3472 -2.7153 42461TIP3 H292489 3.926 6.037 13.770 -0.7989 -0.2512 1.0538 42462TIP3 OH292490 5.312 3.924 1.897 0.2671 1.1191 0.5447 42462TIP3 H192491 5.307 3.890 1.808 2.2973 -0.1002 0.8449 42462TIP3 H292492 5.239 3.883 1.943 -0.0050 0.7258 -0.2293 42463TIP3 OH292493 1.045 3.427 9.257 -0.1721 0.2951 0.6210 42463TIP3 H192494 1.086 3.378 9.329 1.7930 -0.7204 -1.0766 42463TIP3 H292495 1.099 3.505 9.247 0.1741 -0.0507 -0.3339 42464TIP3 OH292496 1.679 7.807 11.468 -0.6409 -0.0113 -0.0737 42464TIP3 H192497 1.660 7.726 11.421 1.6129 0.3344 -1.7187 42464TIP3 H292498 1.672 7.875 11.402 0.8546 0.7051 0.4666 42465TIP3 OH292499 0.060 3.878 5.187 0.1716 0.0144 -0.0766 42465TIP3 H192500 0.155 3.892 5.190 0.2208 -0.2677 -0.3121 42465TIP3 H292501 0.023 3.966 5.191 0.4418 0.1240 0.0594 42466TIP3 OH292502 9.631 4.217 4.885 -0.1396 -0.1007 -0.0858 42466TIP3 H192503 9.597 4.224 4.974 0.1292 1.2108 -0.0629 42466TIP3 H292504 9.693 4.289 4.877 -0.2266 -0.1401 -1.3645 42467TIP3 OH292505 7.492 8.729 9.843 0.1144 0.1219 -0.1906 42467TIP3 H192506 7.438 8.804 9.816 0.8480 1.1672 1.1079 42467TIP3 H292507 7.560 8.768 9.898 1.2390 -1.3694 -0.4740 42468TIP3 OH292508 9.457 11.011 0.399 -0.5891 0.8196 -0.0328 42468TIP3 H192509 9.549 10.989 0.410 -0.4675 -0.9170 -3.4154 42468TIP3 H292510 9.445 11.092 0.449 2.5977 0.7956 0.9329 42469TIP3 OH292511 5.742 1.942 13.859 -0.1366 0.3429 0.0126 42469TIP3 H192512 5.659 1.913 13.897 1.6055 -2.8652 1.7814 42469TIP3 H292513 5.799 1.956 13.934 1.6268 0.1363 -1.2300 42470TIP3 OH292514 11.989 9.159 2.002 -0.6896 -0.0878 0.0139 42470TIP3 H192515 11.897 9.187 2.002 -0.8156 -0.2819 2.6016 42470TIP3 H292516 12.029 9.209 2.073 0.9997 -0.6691 -0.4903 42471TIP3 OH292517 4.082 9.491 10.777 0.0436 -0.7279 -0.5965 42471TIP3 H192518 4.102 9.418 10.835 -0.0262 -1.3055 -1.2828 42471TIP3 H292519 4.010 9.459 10.723 1.5292 -1.0569 -2.4933 42472TIP3 OH292520 6.909 2.138 0.043 0.2697 -0.0323 -0.2641 42472TIP3 H192521 6.944 2.069 14.221 -1.8283 -1.3948 -0.0006 42472TIP3 H292522 6.899 2.098 0.129 0.3110 1.0251 0.2596 42473TIP3 OH292523 5.945 1.844 11.438 -0.6208 0.0110 -0.3397 42473TIP3 H192524 5.979 1.873 11.523 -0.0362 0.7655 -0.8147 42473TIP3 H292525 5.945 1.748 11.444 3.1389 -0.1850 -0.8045 42474TIP3 OH292526 10.123 6.165 10.042 -0.6769 0.6178 0.0805 42474TIP3 H192527 10.127 6.072 10.019 -0.9654 0.5778 0.1880 42474TIP3 H292528 10.214 6.195 10.037 -0.4599 0.1198 0.9076 42475TIP3 OH292529 9.924 7.366 8.611 -0.0216 0.3447 0.8243 42475TIP3 H192530 9.892 7.324 8.691 -2.2876 1.3313 0.5265 42475TIP3 H292531 9.925 7.460 8.633 -0.6389 0.6234 -0.2633 42476TIP3 OH292532 6.271 9.363 13.558 -0.1839 -0.2049 -0.1741 42476TIP3 H192533 6.182 9.336 13.582 -0.2016 0.7262 0.8617 42476TIP3 H292534 6.263 9.456 13.539 0.7920 0.1735 1.1587 42477TIP3 OH292535 10.297 2.566 10.563 0.2110 0.7347 0.2813 42477TIP3 H192536 10.366 2.632 10.556 1.1555 -0.3045 -0.6518 42477TIP3 H292537 10.316 2.521 10.646 2.9018 -1.8233 -1.4675 42478TIP3 OH292538 8.669 12.221 1.388 -0.0042 -0.2267 -0.0984 42478TIP3 H192539 8.662 12.132 1.355 -0.1687 -0.8309 1.4950 42478TIP3 H292540 8.752 12.254 1.352 -1.4296 0.1966 -3.3781 42479TIP3 OH292541 6.470 8.262 10.881 -0.3937 0.1293 0.1768 42479TIP3 H192542 6.523 8.341 10.874 0.2044 -0.2548 0.3119 42479TIP3 H292543 6.521 8.203 10.937 -0.3107 -0.7789 -0.8323 42480TIP3 OH292544 6.776 11.831 8.887 -0.0188 0.5499 0.4950 42480TIP3 H192545 6.865 11.820 8.855 0.1559 -1.7838 1.5395 42480TIP3 H292546 6.767 11.765 8.956 -2.2526 1.3679 1.0821 42481TIP3 OH292547 10.883 2.143 12.169 -0.1585 0.3410 0.6294 42481TIP3 H192548 10.788 2.148 12.175 -0.5212 -2.1708 -1.0618 42481TIP3 H292549 10.912 2.123 12.258 -1.3572 -0.1927 0.9199 42482TIP3 OH292550 2.690 9.840 2.205 -0.4760 0.4005 0.5794 42482TIP3 H192551 2.709 9.887 2.123 1.1469 1.1093 1.3061 42482TIP3 H292552 2.765 9.781 2.215 -0.5351 0.5031 1.6737 42483TIP3 OH292553 8.736 3.845 13.074 -0.5069 -0.6126 -0.1599 42483TIP3 H192554 8.676 3.880 13.007 0.1346 -1.1043 -1.0129 42483TIP3 H292555 8.678 3.814 13.143 -1.3248 -1.9550 -1.3904 42484TIP3 OH292556 9.963 9.185 1.180 0.4837 0.1700 0.7768 42484TIP3 H192557 9.928 9.181 1.268 -0.0025 -0.8807 0.5536 42484TIP3 H292558 9.919 9.114 1.133 2.2128 -0.6188 0.2431 42485TIP3 OH292559 3.948 0.635 11.728 0.4389 0.2060 0.5388 42485TIP3 H192560 3.988 0.676 11.651 0.8588 -0.4140 0.4206 42485TIP3 H292561 3.969 0.542 11.719 -2.1493 -0.4080 -0.2570 42486TIP3 OH292562 8.099 2.635 13.213 -0.1735 0.4953 0.6527 42486TIP3 H192563 8.013 2.601 13.238 -0.3846 0.0534 -0.6123 42486TIP3 H292564 8.081 2.696 13.142 0.6093 -0.0431 -0.0173 42487TIP3 OH292565 9.941 0.828 0.861 0.1179 -0.1081 -0.2355 42487TIP3 H192566 10.013 0.889 0.843 0.4519 -0.8466 -1.6223 42487TIP3 H292567 9.906 0.855 0.946 1.5769 0.7075 0.1348 42488TIP3 OH292568 2.111 10.705 4.298 0.1341 0.2162 -0.0261 42488TIP3 H192569 2.025 10.712 4.339 0.3418 -1.3940 0.7272 42488TIP3 H292570 2.092 10.677 4.208 -0.1431 0.2507 0.0206 42489TIP3 OH292571 7.193 4.806 13.818 -0.4061 0.0671 0.0299 42489TIP3 H192572 7.183 4.860 13.740 2.3285 -0.7981 -1.0630 42489TIP3 H292573 7.206 4.717 13.784 -2.5289 -0.9808 1.6783 42490TIP3 OH292574 11.364 8.031 10.615 0.0659 -0.0114 0.1929 42490TIP3 H192575 11.367 8.105 10.676 0.7481 -0.9850 1.3771 42490TIP3 H292576 11.351 7.954 10.670 -2.7510 -0.6483 -1.1787 42491TIP3 OH292577 7.976 9.139 13.274 -0.1971 -0.3456 0.0299 42491TIP3 H192578 7.889 9.103 13.289 0.6127 -1.4368 2.6262 42491TIP3 H292579 7.977 9.220 13.327 -0.1738 0.6301 -1.4072 42492TIP3 OH292580 3.392 9.130 9.284 0.0760 -0.2729 -0.5442 42492TIP3 H192581 3.451 9.131 9.209 -0.1320 0.5686 -0.6981 42492TIP3 H292582 3.389 9.220 9.315 -0.5018 -0.4537 -0.0378 42493TIP3 OH292583 11.764 3.003 2.015 0.3937 -0.2907 -0.0415 42493TIP3 H192584 11.729 2.943 1.948 -0.0803 -0.9487 0.7825 42493TIP3 H292585 11.843 3.039 1.975 0.7498 -1.5435 -0.5187 42494TIP3 OH292586 11.586 5.271 10.104 -0.0603 -0.2089 -0.0693 42494TIP3 H192587 11.514 5.326 10.075 -1.5897 -2.8315 -1.6457 42494TIP3 H292588 11.551 5.221 10.177 0.2794 -1.1582 -0.5327 42495TIP3 OH292589 7.124 10.930 1.816 0.2361 0.7970 -0.0805 42495TIP3 H192590 7.105 10.979 1.897 1.2368 0.3748 0.4309 42495TIP3 H292591 7.129 10.839 1.844 -1.0137 0.4519 -0.9237 42496TIP3 OH292592 1.467 1.365 4.223 -0.3631 -0.2931 -0.1220 42496TIP3 H192593 1.513 1.293 4.265 -1.1719 -0.6357 0.1946 42496TIP3 H292594 1.439 1.330 4.138 3.8863 1.2744 -2.4831 42497TIP3 OH292595 6.926 11.218 12.228 0.0908 -0.1911 0.0751 42497TIP3 H192596 6.938 11.277 12.154 0.5717 -0.7807 -0.3282 42497TIP3 H292597 7.014 11.186 12.249 0.0707 0.5478 1.4009 42498TIP3 OH292598 5.638 6.215 1.222 -0.3344 0.1873 0.1527 42498TIP3 H192599 5.695 6.178 1.290 -0.0539 -1.1646 -0.7791 42498TIP3 H292600 5.603 6.294 1.262 0.3463 -0.2022 1.6281 42499TIP3 OH292601 8.037 10.081 12.018 -0.7413 -0.4121 -0.2243 42499TIP3 H192602 7.986 10.008 11.985 0.4850 -1.5370 0.3003 42499TIP3 H292603 8.057 10.058 12.109 -2.1643 1.5855 0.6597 42500TIP3 OH292604 9.978 3.235 10.892 0.0194 0.2018 0.1080 42500TIP3 H192605 9.920 3.224 10.967 0.3951 0.1250 0.3877 42500TIP3 H292606 9.923 3.212 10.816 0.0681 -1.1730 0.4725 42501TIP3 OH292607 1.328 9.662 9.021 -0.6017 0.2733 -0.2478 42501TIP3 H192608 1.419 9.687 9.038 0.5871 0.1792 -5.0666 42501TIP3 H292609 1.331 9.566 9.016 -0.8735 0.2966 -0.8660 42502TIP3 OH292610 3.701 1.171 5.034 0.0277 -0.1631 0.6483 42502TIP3 H192611 3.646 1.232 5.084 1.9713 1.0001 1.4842 42502TIP3 H292612 3.719 1.099 5.094 0.1623 -0.0950 0.6895 42503TIP3 OH292613 10.671 9.293 10.348 -0.1753 0.8438 0.1789 42503TIP3 H192614 10.711 9.323 10.266 2.1059 -1.1414 0.4546 42503TIP3 H292615 10.727 9.329 10.417 1.0725 -1.6330 0.5896 42504TIP3 OH292616 6.782 9.685 0.966 -0.0227 0.3095 -0.7868 42504TIP3 H192617 6.791 9.630 0.889 0.8095 -1.7473 0.6706 42504TIP3 H292618 6.869 9.683 1.007 -0.8151 0.0218 0.9953 42505TIP3 OH292619 7.541 2.662 10.187 0.5038 0.8107 -0.0595 42505TIP3 H192620 7.601 2.620 10.125 -0.9319 0.8880 -1.5877 42505TIP3 H292621 7.524 2.595 10.253 1.5555 0.4803 -0.1175 42506TIP3 OH292622 2.814 2.997 2.450 -0.8079 0.0708 0.7635 42506TIP3 H192623 2.756 3.028 2.381 0.1304 0.5482 0.1716 42506TIP3 H292624 2.902 3.009 2.415 -0.3321 -0.3331 1.7717 42507TIP3 OH292625 1.850 10.301 12.189 0.1805 0.3362 -0.1304 42507TIP3 H192626 1.929 10.346 12.218 0.3992 0.1912 -0.4902 42507TIP3 H292627 1.819 10.352 12.114 -1.9324 2.3372 1.9430 42508TIP3 OH292628 3.535 1.168 0.126 0.3850 0.3368 0.4839 42508TIP3 H192629 3.472 1.101 0.154 -1.1680 1.0523 -1.1164 42508TIP3 H292630 3.519 1.242 0.184 -1.3535 1.0572 -0.8431 42509TIP3 OH292631 5.364 6.159 13.841 0.0624 0.9753 0.4269 42509TIP3 H192632 5.386 6.222 13.910 -1.1784 1.0079 0.8238 42509TIP3 H292633 5.324 6.212 13.772 0.9098 0.8861 -0.1428 42510TIP3 OH292634 4.119 11.094 12.233 -0.0133 0.3435 0.6466 42510TIP3 H192635 4.031 11.061 12.214 -0.0248 1.2629 -1.1505 42510TIP3 H292636 4.123 11.098 12.329 -1.2135 -1.5293 0.8307 42511TIP3 OH292637 4.830 9.186 2.139 0.2714 -0.2304 -0.0845 42511TIP3 H192638 4.922 9.188 2.114 -0.0873 -0.5225 -1.5683 42511TIP3 H292639 4.828 9.139 2.222 1.4992 0.2502 0.2417 42512TIP3 OH292640 6.869 9.173 12.603 -0.4287 0.2956 -0.0794 42512TIP3 H192641 6.927 9.103 12.573 -1.5391 0.5087 -3.0407 42512TIP3 H292642 6.852 9.152 12.695 2.6002 -0.9138 0.3304 42513TIP3 OH292643 6.704 3.079 10.702 0.0908 0.2273 -0.5666 42513TIP3 H192644 6.610 3.085 10.720 0.2704 0.6299 0.3057 42513TIP3 H292645 6.710 3.061 10.608 -0.8045 2.2588 -1.0439 42514TIP3 OH292646 6.917 2.104 13.284 0.0232 0.2443 -0.5004 42514TIP3 H192647 6.830 2.079 13.252 -0.0554 -0.3788 0.1676 42514TIP3 H292648 6.900 2.154 13.363 0.3010 -0.8926 0.2911 42515TIP3 OH292649 5.042 0.150 1.323 -0.4013 -0.5467 0.1032 42515TIP3 H192650 5.078 0.165 1.236 0.5266 -1.1159 0.3736 42515TIP3 H292651 4.948 0.140 1.309 -0.2879 -0.4148 -0.8027 42516TIP3 OH292652 9.737 4.876 11.394 0.2869 -0.2450 -0.0813 42516TIP3 H192653 9.668 4.924 11.349 0.1150 -0.2992 0.1202 42516TIP3 H292654 9.802 4.942 11.417 -0.9218 0.2733 2.0526 42517TIP3 OH292655 4.119 2.511 5.487 0.0206 -0.2725 0.5499 42517TIP3 H192656 4.063 2.438 5.513 0.1777 -0.6376 -0.1176 42517TIP3 H292657 4.092 2.531 5.398 -0.6759 1.1278 1.0475 42518TIP3 OH292658 10.552 9.634 4.312 1.1460 -0.0780 0.3572 42518TIP3 H192659 10.545 9.725 4.284 0.0963 -0.6743 -1.5142 42518TIP3 H292660 10.612 9.636 4.387 -0.5016 2.4043 1.7542 42519TIP3 OH292661 11.128 7.021 0.446 0.1386 0.7283 0.2921 42519TIP3 H192662 11.066 7.093 0.447 1.1910 1.6712 0.2129 42519TIP3 H292663 11.157 7.013 0.537 -0.5360 -0.1254 0.4487 42520TIP3 OH292664 8.818 11.074 2.127 -0.0961 -0.4477 0.2884 42520TIP3 H192665 8.892 11.133 2.110 0.7160 -1.3864 0.4782 42520TIP3 H292666 8.752 11.099 2.062 0.6804 -0.0938 -0.3856 42521TIP3 OH292667 3.797 1.643 1.707 0.4047 0.0653 0.6156 42521TIP3 H192668 3.858 1.614 1.775 0.3699 0.0982 0.6602 42521TIP3 H292669 3.849 1.702 1.652 0.3097 0.3872 0.8689 42522TIP3 OH292670 10.714 0.053 11.569 0.1488 0.3042 -0.5624 42522TIP3 H192671 10.786 0.009 11.523 -0.3702 -1.0827 -0.0992 42522TIP3 H292672 10.724 0.145 11.547 1.8495 0.0843 -0.8042 42523TIP3 OH292673 7.174 9.755 13.712 0.3328 -0.2540 0.7926 42523TIP3 H192674 7.094 9.803 13.692 1.8024 2.6321 1.3725 42523TIP3 H292675 7.148 9.692 13.780 -1.6048 -0.0601 0.2832 42524TIP3 OH292676 8.426 4.533 12.723 -0.0825 -0.3252 0.2750 42524TIP3 H192677 8.356 4.591 12.690 0.6846 0.8629 0.6592 42524TIP3 H292678 8.493 4.535 12.654 0.5661 0.4162 0.9004 42525TIP3 OH292679 2.155 8.447 11.527 -0.0782 -0.0630 -0.5605 42525TIP3 H192680 2.181 8.512 11.462 -0.2815 -1.5712 -2.2454 42525TIP3 H292681 2.189 8.364 11.492 -0.6691 -1.0046 1.0074 42526TIP3 OH292682 5.885 11.800 13.623 -0.2365 0.5508 0.5249 42526TIP3 H192683 5.898 11.861 13.551 1.6406 -0.0022 0.3479 42526TIP3 H292684 5.972 11.764 13.641 -0.7486 0.2364 2.6865 42527TIP3 OH292685 5.098 2.624 2.741 0.4352 -0.3918 0.1921 42527TIP3 H192686 5.025 2.649 2.798 0.6016 -1.4105 0.8705 42527TIP3 H292687 5.174 2.669 2.778 0.4548 -0.6685 0.4909 42528TIP3 OH292688 7.798 0.820 10.132 0.8657 0.2410 0.3996 42528TIP3 H192689 7.802 0.729 10.162 0.3906 0.2903 0.6361 42528TIP3 H292690 7.868 0.828 10.068 -0.1086 -0.7489 -0.8434 42529TIP3 OH292691 8.834 7.805 8.488 0.9450 -0.0444 -0.5376 42529TIP3 H192692 8.844 7.898 8.510 0.4860 -0.3067 0.9123 42529TIP3 H292693 8.770 7.804 8.417 2.1537 0.8365 -1.6825 42530TIP3 OH292694 9.747 3.756 11.938 0.4623 0.0058 0.6682 42530TIP3 H192695 9.691 3.694 11.984 -1.2746 1.9221 1.3190 42530TIP3 H292696 9.777 3.816 12.007 1.6160 0.2486 -0.0199 42531TIP3 OH292697 3.508 8.006 11.314 0.9186 -0.0680 0.1806 42531TIP3 H192698 3.559 8.079 11.280 0.1507 0.7169 0.6707 42531TIP3 H292699 3.493 8.028 11.406 2.0517 -1.6320 0.7744 42532TIP3 OH292700 2.183 1.335 4.585 0.4275 0.0243 0.4118 42532TIP3 H192701 2.115 1.400 4.602 1.1748 0.5557 1.5298 42532TIP3 H292702 2.189 1.285 4.666 1.3516 -0.0215 0.3251 42533TIP3 OH292703 0.778 11.060 9.910 -0.4391 -0.4075 -0.1398 42533TIP3 H192704 0.865 11.074 9.873 0.4317 -1.9430 1.1460 42533TIP3 H292705 0.753 10.972 9.880 -1.8476 0.2534 -0.9996 42534TIP3 OH292706 10.382 3.824 13.708 0.1437 -0.1763 -0.2310 42534TIP3 H192707 10.437 3.860 13.777 -0.4126 -1.4225 0.9014 42534TIP3 H292708 10.327 3.898 13.680 -0.4601 0.0658 1.5127 42535TIP3 OH292709 6.133 8.365 3.885 0.4595 0.1996 -0.0223 42535TIP3 H192710 6.173 8.451 3.899 1.5213 -0.6318 2.8201 42535TIP3 H292711 6.207 8.307 3.867 0.1018 -0.5620 0.8321 42536TIP3 OH292712 6.102 1.140 11.477 -0.4322 -0.2654 -0.2149 42536TIP3 H192713 6.009 1.141 11.499 -0.1331 -0.0979 1.1212 42536TIP3 H292714 6.136 1.221 11.515 0.2461 -0.2711 -0.7931 42537TIP3 OH292715 1.237 7.892 0.606 0.4749 -0.3889 -0.5742 42537TIP3 H192716 1.325 7.874 0.639 0.9246 2.5576 0.1223 42537TIP3 H292717 1.179 7.863 0.677 0.9764 -0.6949 -0.2787 42538TIP3 OH292718 11.030 9.413 3.060 -0.4142 -0.4541 0.0832 42538TIP3 H192719 11.095 9.459 3.114 -0.0517 0.6447 -1.2179 42538TIP3 H292720 11.082 9.357 3.003 -0.5377 0.6630 -1.1809 42539TIP3 OH292721 4.585 3.418 0.777 -0.9632 0.6689 0.4395 42539TIP3 H192722 4.666 3.384 0.816 0.3047 2.6740 -0.2679 42539TIP3 H292723 4.549 3.476 0.844 0.1048 2.4865 -0.4850 42540TIP3 OH292724 3.408 11.591 13.877 0.1183 0.5004 0.7353 42540TIP3 H192725 3.388 11.550 13.960 -3.1204 -0.7437 -0.5002 42540TIP3 H292726 3.362 11.675 13.880 -2.5589 -0.7800 -0.7411 42541TIP3 OH292727 0.953 3.878 13.699 -0.8235 0.6687 -0.1865 42541TIP3 H192728 0.896 3.943 13.657 -0.6201 1.4612 0.7213 42541TIP3 H292729 0.924 3.877 13.790 -0.9392 -0.6631 -0.2173 42542TIP3 OH292730 1.577 1.944 10.356 0.1691 -0.1795 -0.0152 42542TIP3 H192731 1.628 2.023 10.342 -1.7028 1.0632 -0.1945 42542TIP3 H292732 1.618 1.878 10.299 1.8340 0.5806 0.2444 42543TIP3 OH292733 11.203 5.578 10.076 0.4393 -0.8498 0.0800 42543TIP3 H192734 11.186 5.491 10.040 3.1427 -0.5694 -2.2757 42543TIP3 H292735 11.240 5.628 10.002 0.0403 1.9690 1.6366 42544TIP3 OH292736 5.257 7.607 0.691 0.0038 -0.1814 -0.0923 42544TIP3 H192737 5.348 7.604 0.663 -0.5500 0.7269 -2.2717 42544TIP3 H292738 5.230 7.697 0.675 -1.0030 -0.1603 1.5289 42545TIP3 OH292739 10.307 6.315 2.469 0.0258 0.8109 -0.1014 42545TIP3 H192740 10.338 6.370 2.541 0.9701 0.6765 -0.4020 42545TIP3 H292741 10.339 6.227 2.490 2.5894 1.2119 -1.9751 42546TIP3 OH292742 9.828 2.087 4.700 -0.6387 -0.1798 0.6156 42546TIP3 H192743 9.846 2.051 4.613 0.4893 -0.2699 0.8671 42546TIP3 H292744 9.733 2.088 4.706 -0.7422 -2.4433 0.3058 42547TIP3 OH292745 9.186 0.992 10.611 -0.3319 -0.1221 0.0405 42547TIP3 H192746 9.241 1.009 10.687 0.8038 -0.1077 -0.7596 42547TIP3 H292747 9.138 0.912 10.633 1.1238 -0.9905 0.1767 42548TIP3 OH292748 2.501 12.246 9.721 -0.1260 -0.8228 -0.8249 42548TIP3 H192749 2.567 12.241 9.652 0.8054 -0.6921 0.0369 42548TIP3 H292750 2.532 0.054 9.779 -0.0175 -2.0139 0.6044 42549TIP3 OH292751 12.195 6.475 1.684 0.2640 0.1897 -0.4160 42549TIP3 H192752 12.168 6.498 1.595 0.0892 -1.2170 -0.7535 42549TIP3 H292753 0.028 6.459 1.677 0.1766 -0.3192 -0.4401 42550TIP3 OH292754 6.949 11.081 11.128 0.0963 -0.1269 -0.3333 42550TIP3 H192755 6.956 11.114 11.217 -0.0593 0.4728 -0.5344 42550TIP3 H292756 6.855 11.068 11.114 0.0635 0.3515 -0.6014 42551TIP3 OH292757 9.819 11.186 11.249 0.8836 -0.6351 0.6884 42551TIP3 H192758 9.890 11.140 11.295 -0.2472 -0.9411 2.1941 42551TIP3 H292759 9.768 11.116 11.207 1.8464 -0.3664 -1.0430 42552TIP3 OH292760 5.987 1.743 4.433 -0.0715 0.1240 -0.3309 42552TIP3 H192761 5.924 1.743 4.360 0.6408 0.5904 -0.9583 42552TIP3 H292762 5.964 1.820 4.485 -1.6814 -1.1364 0.9432 42553TIP3 OH292763 10.347 10.587 13.771 0.4010 0.3252 -0.4764 42553TIP3 H192764 10.433 10.612 13.806 0.3145 0.5341 -0.4098 42553TIP3 H292765 10.345 10.628 13.684 0.8559 -0.6884 -0.9768 42554TIP3 OH292766 0.290 4.837 12.615 0.3978 0.0775 -0.2725 42554TIP3 H192767 0.239 4.849 12.535 -0.3256 1.2136 0.3163 42554TIP3 H292768 0.290 4.743 12.630 -0.1329 -0.0782 -1.1847 42555TIP3 OH292769 10.816 11.002 1.412 -0.3295 -0.2442 -0.2839 42555TIP3 H192770 10.813 10.997 1.508 2.8285 0.2397 -0.0732 42555TIP3 H292771 10.775 10.920 1.383 -1.1826 -0.4821 1.4411 42556TIP3 OH292772 7.494 11.637 4.034 -0.4971 -0.2003 -0.0006 42556TIP3 H192773 7.422 11.679 4.081 -0.7824 -0.4696 -0.1892 42556TIP3 H292774 7.508 11.692 3.957 -3.1530 -2.1759 -2.1075 42557TIP3 OH292775 9.481 7.117 1.077 -0.9629 0.3968 -0.3456 42557TIP3 H192776 9.483 7.211 1.059 1.2015 0.6363 0.8314 42557TIP3 H292777 9.559 7.082 1.035 -2.0257 -1.0114 -1.2264 42558TIP3 OH292778 10.695 3.839 10.290 0.1392 0.0229 -0.4627 42558TIP3 H192779 10.726 3.749 10.300 0.3909 0.1613 0.0116 42558TIP3 H292780 10.652 3.839 10.204 -1.1523 -0.9156 0.1445 42559TIP3 OH292781 11.536 12.007 0.335 -0.7412 -0.4175 0.0946 42559TIP3 H192782 11.592 12.065 0.387 -0.9265 0.4167 -0.6086 42559TIP3 H292783 11.461 12.062 0.311 -0.7186 -0.8249 -0.9494 42560TIP3 OH292784 5.383 3.646 1.985 -0.1890 0.1172 0.0198 42560TIP3 H192785 5.454 3.697 1.945 0.4228 -0.3450 0.4942 42560TIP3 H292786 5.333 3.710 2.034 -0.3423 0.5185 -0.6375 42561TIP3 OH292787 10.815 3.406 9.267 0.1190 0.1930 -0.0606 42561TIP3 H192788 10.845 3.316 9.253 1.0155 0.5114 -0.2709 42561TIP3 H292789 10.831 3.449 9.183 0.0439 0.6365 0.1534 42562TIP3 OH292790 8.753 11.282 13.846 0.6745 0.1351 0.1533 42562TIP3 H192791 8.699 11.343 13.897 -0.3234 -1.1016 0.6344 42562TIP3 H292792 8.726 11.295 13.756 -2.3862 -2.1783 0.5693 42563TIP3 OH292793 9.910 6.021 9.686 -0.8990 -0.3619 0.1747 42563TIP3 H192794 9.871 5.943 9.726 -2.2949 0.5292 0.6223 42563TIP3 H292795 9.862 6.033 9.605 -0.0116 -0.5237 -0.3866 42564TIP3 OH292796 5.265 9.748 1.386 0.0007 0.2717 0.2491 42564TIP3 H192797 5.310 9.666 1.363 1.3855 1.2488 -0.7321 42564TIP3 H292798 5.207 9.724 1.458 -0.5771 -1.8364 -0.8146 42565TIP3 OH292799 2.461 11.588 9.790 0.4574 -0.0311 0.4079 42565TIP3 H192800 2.511 11.617 9.867 -0.2201 1.1476 0.4372 42565TIP3 H292801 2.527 11.583 9.720 0.8748 0.0525 0.7875 42566TIP3 OH292802 7.720 0.834 11.858 -0.2276 -0.4091 -0.4546 42566TIP3 H192803 7.661 0.873 11.922 1.6692 -0.8113 1.6321 42566TIP3 H292804 7.710 0.740 11.869 0.6537 -0.4831 -0.1997 42567TIP3 OH292805 0.720 11.558 10.870 -0.1833 -0.3028 0.5283 42567TIP3 H192806 0.653 11.570 10.802 -0.2769 -1.0472 0.4819 42567TIP3 H292807 0.670 11.550 10.951 -0.0889 0.1772 0.6408 42568TIP3 OH292808 10.009 3.438 0.417 -0.3977 -0.2589 -0.1450 42568TIP3 H192809 9.934 3.378 0.410 0.3874 -1.3321 0.2981 42568TIP3 H292810 10.081 3.389 0.378 0.3019 0.3618 0.3574 42569TIP3 OH292811 10.102 3.411 4.573 -0.4922 0.3320 0.1464 42569TIP3 H192812 10.159 3.410 4.496 -2.5326 0.4878 -1.4231 42569TIP3 H292813 10.068 3.322 4.580 -1.2632 0.6166 0.1325 42570TIP3 OH292814 9.670 5.377 3.083 -0.1774 0.3156 -0.1571 42570TIP3 H192815 9.717 5.301 3.050 -1.1693 -0.3668 -0.0544 42570TIP3 H292816 9.738 5.441 3.104 0.6438 -0.3929 -0.6232 42571TIP3 OH292817 8.225 5.270 0.686 0.3269 0.0633 0.1718 42571TIP3 H192818 8.189 5.332 0.623 0.0942 -1.3874 -1.2029 42571TIP3 H292819 8.149 5.241 0.736 -0.2151 -1.5843 -1.4692 42572TIP3 OH292820 8.780 2.127 13.762 0.2102 -0.7241 -0.0532 42572TIP3 H192821 8.753 2.150 13.851 0.4905 0.8841 -0.3425 42572TIP3 H292822 8.724 2.054 13.737 -1.4414 0.2681 0.6338 42573TIP3 OH292823 2.758 8.139 1.427 0.2818 -0.7196 -0.1477 42573TIP3 H192824 2.828 8.079 1.402 0.5608 -0.4365 -0.0682 42573TIP3 H292825 2.712 8.158 1.346 -0.2222 -1.5536 -0.0612 42574TIP3 OH292826 4.425 5.504 3.521 -0.2438 -0.5171 -0.0617 42574TIP3 H192827 4.348 5.510 3.577 1.0579 -0.8577 1.8767 42574TIP3 H292828 4.430 5.411 3.497 0.3436 -0.7960 1.0521 42575TIP3 OH292829 11.903 7.176 1.747 0.3470 -0.3953 0.0858 42575TIP3 H192830 11.908 7.139 1.659 -0.3406 0.1013 -0.1746 42575TIP3 H292831 11.966 7.247 1.747 -0.0970 0.0078 -0.2202 42576TIP3 OH292832 0.216 11.797 1.687 0.1924 0.2263 -0.0704 42576TIP3 H192833 0.122 11.811 1.676 0.5398 1.8991 -1.1577 42576TIP3 H292834 0.222 11.709 1.724 -1.8376 0.4002 0.8463 42577TIP3 OH292835 8.866 0.662 4.073 -0.0299 -0.3843 -0.9157 42577TIP3 H192836 8.923 0.586 4.089 -0.0376 -0.2610 -0.2873 42577TIP3 H292837 8.908 0.734 4.121 1.0475 0.5089 -3.0783 42578TIP3 OH292838 1.613 2.405 0.410 0.0228 -0.2826 0.1069 42578TIP3 H192839 1.577 2.484 0.450 2.6201 0.2705 1.6069 42578TIP3 H292840 1.697 2.392 0.454 0.8110 -2.4912 -1.8227 42579TIP3 OH292841 3.989 4.895 12.235 0.0054 -0.0986 0.0342 42579TIP3 H192842 4.018 4.823 12.291 0.2043 0.3575 0.5333 42579TIP3 H292843 4.070 4.928 12.196 -0.2401 -1.0921 -1.3773 42580TIP3 OH292844 11.770 10.005 4.090 0.1028 -0.2755 -0.2748 42580TIP3 H192845 11.725 10.047 4.164 3.4082 1.7374 0.8136 42580TIP3 H292846 11.717 10.028 4.014 -0.9523 1.5962 0.9361 42581TIP3 OH292847 8.666 8.598 1.809 0.5429 -0.2901 -0.1373 42581TIP3 H192848 8.647 8.615 1.716 0.8298 -0.9301 -0.3190 42581TIP3 H292849 8.581 8.608 1.853 0.5125 0.5786 -0.3799 42582TIP3 OH292850 9.142 3.152 14.207 0.2468 0.7096 -0.3198 42582TIP3 H192851 9.131 3.240 14.170 1.3204 0.9749 -0.0408 42582TIP3 H292852 9.097 3.094 14.145 -3.4095 1.7136 1.1164 42583TIP3 OH292853 0.638 11.924 13.002 0.5603 0.6474 -0.6754 42583TIP3 H192854 0.624 11.837 13.040 3.9058 0.0951 -0.4065 42583TIP3 H292855 0.611 11.984 13.071 -0.3250 -0.1906 -0.2654 42584TIP3 OH292856 0.277 4.919 10.242 -0.5116 0.0537 0.6833 42584TIP3 H192857 0.208 4.900 10.306 -1.3577 1.7823 0.3256 42584TIP3 H292858 0.331 4.985 10.284 -0.2019 0.1194 0.1889 42585TIP3 OH292859 6.230 8.706 1.569 -0.3120 0.0305 -0.3975 42585TIP3 H192860 6.269 8.619 1.559 -0.0637 0.3133 -2.0766 42585TIP3 H292861 6.202 8.731 1.481 -0.9420 1.3972 0.1600 42586TIP3 OH292862 8.607 2.513 3.291 -0.5563 0.2311 -0.6811 42586TIP3 H192863 8.551 2.579 3.250 0.8613 0.9446 -1.5298 42586TIP3 H292864 8.696 2.539 3.269 0.1577 -0.7205 0.8650 42587TIP3 OH292865 11.353 9.286 13.828 0.6267 0.4372 0.2272 42587TIP3 H192866 11.260 9.310 13.820 0.5529 -0.1099 -0.6057 42587TIP3 H292867 11.391 9.310 13.744 1.4221 1.3791 0.8372 42588TIP3 OH292868 10.734 2.116 10.108 0.5244 -0.0632 -0.3746 42588TIP3 H192869 10.813 2.145 10.154 0.7418 -1.3895 0.1141 42588TIP3 H292870 10.762 2.103 10.018 0.9624 -0.9128 -0.1179 42589TIP3 OH292871 11.233 8.688 1.441 -0.3079 -0.1244 -0.7373 42589TIP3 H192872 11.266 8.703 1.529 -2.7994 0.9742 0.1074 42589TIP3 H292873 11.268 8.602 1.416 2.6776 0.7342 0.1488 42590TIP3 OH292874 11.393 1.799 13.604 -0.3512 -0.4931 -0.2287 42590TIP3 H192875 11.446 1.720 13.619 -0.6260 -0.7318 -0.5086 42590TIP3 H292876 11.440 1.868 13.651 -0.0303 -0.7934 -0.1007 42591TIP3 OH292877 9.219 11.898 3.717 -0.5756 -0.1008 0.0919 42591TIP3 H192878 9.129 11.888 3.685 -1.1254 0.4305 1.4002 42591TIP3 H292879 9.211 11.895 3.812 0.9835 -1.4628 0.2202 42592TIP3 OH292880 8.015 0.025 13.974 -0.1570 0.0468 0.3587 42592TIP3 H192881 8.094 0.060 14.016 -0.4593 0.3546 0.6731 42592TIP3 H292882 8.048 12.242 13.896 0.3889 -0.2958 0.7677 42593TIP3 OH292883 6.020 1.855 3.444 -0.4939 0.0219 0.1005 42593TIP3 H192884 6.020 1.839 3.539 -0.6316 -0.1193 0.0769 42593TIP3 H292885 6.092 1.916 3.431 -1.2291 0.9839 0.4516 42594TIP3 OH292886 3.526 7.744 12.123 0.3486 0.1013 0.3460 42594TIP3 H192887 3.588 7.691 12.173 1.1700 0.5164 -0.2056 42594TIP3 H292888 3.469 7.680 12.081 -0.0337 -0.2690 1.3862 42595TIP3 OH292889 5.704 3.273 12.092 0.4489 -0.6332 0.0396 42595TIP3 H192890 5.663 3.266 12.178 -0.4396 -0.3389 -0.3550 42595TIP3 H292891 5.648 3.221 12.035 0.3135 0.2227 -0.6181 42596TIP3 OH292892 4.305 1.820 5.565 0.3101 0.1851 0.1784 42596TIP3 H192893 4.350 1.845 5.646 0.2128 2.0936 -0.2998 42596TIP3 H292894 4.213 1.841 5.582 -0.0040 -1.0673 0.1582 42597TIP3 OH292895 7.999 4.421 12.694 -0.3660 0.0773 -0.2552 42597TIP3 H192896 7.905 4.436 12.704 -0.9051 -0.8515 -3.1423 42597TIP3 H292897 8.012 4.331 12.724 -0.7339 -0.3644 -1.3732 42598TIP3 OH292898 6.471 10.503 3.281 0.2965 -0.0326 -0.2592 42598TIP3 H192899 6.443 10.505 3.373 -0.1210 0.1946 -0.3875 42598TIP3 H292900 6.423 10.429 3.244 -0.1271 0.3523 -0.4800 42599TIP3 OH292901 5.420 0.744 2.894 -0.6053 -0.1181 0.0151 42599TIP3 H192902 5.342 0.765 2.946 -1.9308 -0.0354 -1.8759 42599TIP3 H292903 5.399 0.777 2.806 2.0843 0.9858 -0.2942 42600TIP3 OH292904 11.071 7.289 13.742 -0.4494 0.2148 -0.0269 42600TIP3 H192905 11.132 7.218 13.723 -0.7884 -0.4262 1.1876 42600TIP3 H292906 11.124 7.369 13.736 0.3698 -0.2859 0.4228 42601TIP3 OH292907 4.286 6.180 3.964 0.1549 0.4570 -0.4998 42601TIP3 H192908 4.365 6.221 3.928 -0.0624 2.2082 0.8863 42601TIP3 H292909 4.308 6.163 4.056 0.0077 -2.0661 -0.8705 42602TIP3 OH292910 1.538 3.425 10.721 -0.1836 0.5026 0.0698 42602TIP3 H192911 1.453 3.400 10.758 -0.1557 1.2023 0.6438 42602TIP3 H292912 1.586 3.343 10.714 -0.1858 0.3295 1.6539 42603TIP3 OH292913 9.859 8.482 2.690 0.2431 -0.0345 -0.2947 42603TIP3 H192914 9.794 8.412 2.699 0.9422 -0.7165 -0.4267 42603TIP3 H292915 9.812 8.562 2.713 -1.0098 -0.3389 -1.6365 42604TIP3 OH292916 9.610 10.424 4.261 0.4131 0.2168 -0.0267 42604TIP3 H192917 9.690 10.459 4.222 0.6812 -0.3205 0.0232 42604TIP3 H292918 9.553 10.500 4.272 1.6181 0.9236 1.6806 42605TIP3 OH292919 5.985 11.858 1.942 0.5456 -0.2813 0.2722 42605TIP3 H192920 5.906 11.896 1.981 -0.2481 -0.6339 -0.9266 42605TIP3 H292921 6.031 11.932 1.903 0.6107 -0.1244 0.6482 42606TIP3 OH292922 10.554 0.506 13.248 -0.0517 -0.1374 0.1901 42606TIP3 H192923 10.459 0.513 13.240 -0.5970 -2.7468 2.6276 42606TIP3 H292924 10.584 0.478 13.162 -1.6935 -0.6145 -0.2604 42607TIP3 OH292925 4.326 9.151 3.082 -0.0771 0.0388 0.1718 42607TIP3 H192926 4.344 9.200 3.163 0.1197 -0.1546 0.2436 42607TIP3 H292927 4.361 9.206 3.012 -0.8984 0.5600 0.1490 42608TIP3 OH292928 9.010 10.909 2.557 0.0012 -0.3001 0.5568 42608TIP3 H192929 9.050 10.823 2.542 0.4357 -0.0351 0.1921 42608TIP3 H292930 8.999 10.913 2.652 2.0352 0.1300 0.8291 42609TIP3 OH292931 8.297 11.360 4.460 -0.1049 -0.2038 -0.1869 42609TIP3 H192932 8.366 11.394 4.516 0.9578 -1.3484 -0.7489 42609TIP3 H292933 8.340 11.347 4.375 -1.1048 -0.5601 -0.6518 42610TIP3 OH292934 6.495 5.445 13.631 -0.5096 0.0285 -0.2700 42610TIP3 H192935 6.469 5.450 13.539 -0.8080 -1.4994 -0.2887 42610TIP3 H292936 6.428 5.495 13.678 -2.2017 -1.8044 -0.5857 42611TIP3 OH292937 0.918 2.559 11.925 -0.1493 0.1219 0.0677 42611TIP3 H192938 0.899 2.641 11.971 0.3088 0.4577 -0.3259 42611TIP3 H292939 0.913 2.582 11.832 -0.7016 -0.4629 -0.0555 42612TIP3 OH292940 3.042 6.344 11.530 -0.3069 0.4316 -0.2513 42612TIP3 H192941 3.059 6.251 11.546 -0.7663 0.7786 3.1621 42612TIP3 H292942 2.958 6.346 11.484 0.1476 -0.8269 -1.1862 42613TIP3 OH292943 6.613 7.883 1.926 0.0012 0.1471 0.0185 42613TIP3 H192944 6.628 7.873 2.020 -0.2552 1.4245 0.2116 42613TIP3 H292945 6.700 7.879 1.887 0.3620 1.9987 0.5681 42614TIP3 OH292946 4.839 2.133 0.172 0.8489 0.0295 0.6103 42614TIP3 H192947 4.920 2.141 0.222 0.5205 0.7150 1.0548 42614TIP3 H292948 4.799 2.220 0.177 0.7431 0.0835 -0.7483 42615TIP3 OH292949 5.797 11.655 1.528 -0.3271 -0.0448 -0.4982 42615TIP3 H192950 5.731 11.617 1.586 0.7761 -0.7741 0.3191 42615TIP3 H292951 5.823 11.583 1.471 -0.3593 0.2920 -0.9441 42616TIP3 OH292952 10.952 9.611 0.901 0.0164 -0.9102 0.1441 42616TIP3 H192953 10.941 9.537 0.841 -2.8843 -0.4561 -0.0512 42616TIP3 H292954 10.985 9.682 0.845 0.0645 -1.2810 -0.3064 42617TIP3 OH292955 0.724 11.169 2.499 0.8814 0.0204 0.2691 42617TIP3 H192956 0.715 11.242 2.438 -0.2672 -0.1337 0.2326 42617TIP3 H292957 0.723 11.209 2.585 1.4407 0.1446 0.2216 42618TIP3 OH292958 0.805 11.966 5.181 0.3492 0.1978 -0.3889 42618TIP3 H192959 0.879 11.915 5.214 0.4937 0.0691 -0.9167 42618TIP3 H292960 0.736 11.951 5.245 0.9162 0.6782 0.3574 42619TIP3 OH292961 10.956 7.350 2.991 -0.3041 -0.2327 -1.0866 42619TIP3 H192962 10.941 7.374 2.900 -0.8656 -2.5432 -1.6680 42619TIP3 H292963 10.914 7.265 3.001 -0.5523 0.0929 1.4445 42620TIP3 OH292964 11.554 2.604 2.904 0.6872 0.0552 0.0739 42620TIP3 H192965 11.489 2.663 2.867 0.2187 -1.5199 -1.8389 42620TIP3 H292966 11.504 2.547 2.962 0.9919 0.9572 1.2530 42621TIP3 OH292967 9.944 5.073 11.423 -0.3523 -0.0514 -0.5737 42621TIP3 H192968 9.998 4.996 11.440 -1.0601 -0.8525 -1.8112 42621TIP3 H292969 10.003 5.147 11.433 0.2439 -0.7197 1.0430 42622TIP3 OH292970 10.836 11.008 10.686 0.2717 1.0202 -0.4652 42622TIP3 H192971 10.754 10.991 10.734 0.3860 0.3885 -0.4764 42622TIP3 H292972 10.905 10.979 10.747 0.3408 -3.1702 -2.2033 42623TIP3 OH292973 3.274 4.725 3.568 -0.1149 0.1528 0.1471 42623TIP3 H192974 3.241 4.641 3.534 0.3141 -0.4370 1.1512 42623TIP3 H292975 3.220 4.744 3.644 2.1655 -1.1687 2.2331 42624TIP3 OH292976 8.768 12.029 0.077 0.2505 -0.1564 -0.0789 42624TIP3 H192977 8.760 12.081 14.230 -2.9613 1.4665 1.1436 42624TIP3 H292978 8.693 11.970 0.076 0.1331 -0.1025 1.7246 42625TIP3 OH292979 5.949 10.873 5.090 -0.0247 -0.1311 -0.2025 42625TIP3 H192980 6.035 10.888 5.129 -0.3285 -0.1437 0.4905 42625TIP3 H292981 5.906 10.811 5.149 -0.5388 -0.0676 -0.5035 42626TIP3 OH292982 4.879 1.541 10.349 -0.7209 0.0219 -0.4225 42626TIP3 H192983 4.797 1.522 10.395 0.3867 0.3555 1.8490 42626TIP3 H292984 4.857 1.611 10.289 -2.0488 0.3462 0.3933 42627TIP3 OH292985 11.063 6.004 3.178 0.4046 -0.0814 1.0878 42627TIP3 H192986 10.972 6.024 3.196 0.5640 1.2606 0.5136 42627TIP3 H292987 11.071 5.910 3.194 -1.2022 -0.3282 0.5851 42628TIP3 OH292988 0.530 9.473 9.496 -0.4058 0.4225 -0.0199 42628TIP3 H192989 0.503 9.555 9.537 0.0082 0.1281 0.8599 42628TIP3 H292990 0.542 9.496 9.404 -0.9641 1.1874 0.0848 42629TIP3 OH292991 2.761 5.879 12.785 -0.4130 -0.0422 -0.1662 42629TIP3 H192992 2.678 5.924 12.775 -0.3559 -0.0492 -0.7121 42629TIP3 H292993 2.739 5.796 12.827 -0.7246 -0.1785 -0.5929 42630TIP3 OH292994 12.003 3.465 12.862 0.2585 0.3787 -0.1043 42630TIP3 H192995 12.051 3.520 12.799 0.0864 -0.4633 -1.0039 42630TIP3 H292996 12.056 3.386 12.868 1.1938 1.0978 2.1632 42631TIP3 OH292997 5.719 8.390 13.800 -0.2350 -0.1351 -0.0254 42631TIP3 H192998 5.639 8.350 13.765 0.2833 -2.1737 0.9822 42631TIP3 H292999 5.688 8.443 13.874 -0.9075 1.3411 -1.2844 42632TIP3 OH293000 8.679 1.926 2.755 0.6335 -0.3799 -0.6109 42632TIP3 H193001 8.736 1.916 2.831 -0.0005 -0.6313 -0.1505 42632TIP3 H293002 8.681 2.019 2.734 -0.6068 0.0256 0.8802 42633TIP3 OH293003 11.138 10.038 3.775 -0.0774 -0.8420 -0.6247 42633TIP3 H193004 11.196 10.070 3.845 -0.6449 -1.4867 0.1612 42633TIP3 H293005 11.195 10.029 3.699 0.7331 -0.9056 -0.0272 42634TIP3 OH293006 11.354 7.840 1.923 -0.1786 0.2189 0.3972 42634TIP3 H193007 11.287 7.811 1.860 -0.0805 0.6709 0.0862 42634TIP3 H293008 11.323 7.925 1.954 0.3224 0.4897 0.1547 42635TIP3 OH293009 8.433 7.248 13.577 -0.1530 0.1252 -0.3646 42635TIP3 H193010 8.492 7.315 13.544 0.0699 0.0553 -0.1160 42635TIP3 H293011 8.405 7.281 13.663 -0.5181 0.1835 -0.5037 42636TIP3 OH293012 3.460 0.435 10.287 0.4096 -0.1542 -0.2335 42636TIP3 H193013 3.516 0.510 10.306 0.2737 -0.3330 0.9271 42636TIP3 H293014 3.388 0.443 10.348 0.2311 -1.0622 -0.3165 42637TIP3 OH293015 5.249 10.366 11.731 -0.5147 0.4177 -0.3438 42637TIP3 H193016 5.164 10.405 11.709 -0.8335 -1.7406 -3.4975 42637TIP3 H293017 5.232 10.272 11.733 1.5220 0.0183 0.6028 42638TIP3 OH293018 5.965 9.721 0.157 0.1483 -0.0881 0.9087 42638TIP3 H193019 5.914 9.693 0.081 0.1658 -0.3638 0.9977 42638TIP3 H293020 5.970 9.643 0.213 -0.0810 0.1777 1.3108 42639TIP3 OH293021 10.699 6.542 2.120 -0.4760 -0.3384 -0.5078 42639TIP3 H193022 10.792 6.518 2.127 -0.5253 -0.8950 -1.5202 42639TIP3 H293023 10.688 6.614 2.182 0.0382 -1.8999 1.5343 42640TIP3 OH293024 2.691 11.063 0.615 -0.4487 0.0587 1.1007 42640TIP3 H193025 2.603 11.085 0.583 0.2042 3.4401 1.2189 42640TIP3 H293026 2.742 11.045 0.536 -0.6993 0.5770 0.8125 42641TIP3 OH293027 3.885 0.170 9.530 -0.6050 0.1811 0.3513 42641TIP3 H193028 3.816 0.109 9.502 -2.0377 2.1244 -0.5486 42641TIP3 H293029 3.935 0.187 9.451 -0.7621 0.8336 0.3884 42642TIP3 OH293030 11.997 9.193 3.183 -0.7719 0.3046 0.0256 42642TIP3 H193031 12.040 9.161 3.262 0.3375 0.2200 -0.5867 42642TIP3 H293032 12.065 9.187 3.115 -1.7394 0.2286 -0.9651 42643TIP3 OH293033 2.237 8.984 11.260 -0.4284 -0.0091 -0.4408 42643TIP3 H193034 2.276 8.995 11.173 -0.6890 -1.0588 -0.7015 42643TIP3 H293035 2.154 9.033 11.255 -0.2246 0.3257 -0.6197 42644TIP3 OH293036 6.299 12.112 3.629 -0.2979 -0.1595 -0.0463 42644TIP3 H193037 6.348 12.031 3.614 -0.1357 0.1230 -1.1164 42644TIP3 H293038 6.367 12.179 3.636 -0.4383 -0.0848 0.7408 42645TIP3 OH293039 1.359 2.436 1.433 0.3597 0.0457 -0.2349 42645TIP3 H193040 1.453 2.426 1.445 0.7423 1.7646 -1.3954 42645TIP3 H293041 1.344 2.530 1.441 -1.3041 -0.2295 0.1647 42646TIP3 OH293042 6.145 9.042 1.964 0.8049 0.2979 -0.4979 42646TIP3 H193043 6.156 9.007 1.875 1.9342 -1.6988 0.3553 42646TIP3 H293044 6.232 9.074 1.988 0.6114 0.4264 0.0452 42647TIP3 OH293045 0.697 8.726 11.679 0.5861 -0.4496 -0.4048 42647TIP3 H193046 0.656 8.649 11.716 0.1686 -0.9390 -1.8032 42647TIP3 H293047 0.756 8.758 11.747 1.0002 -2.1784 0.0819 42648TIP3 OH293048 10.766 10.029 9.303 0.0720 -0.6331 0.3541 42648TIP3 H193049 10.811 10.099 9.351 1.7055 -1.2054 -0.2487 42648TIP3 H293050 10.816 9.950 9.323 1.4544 -0.7571 -2.9226 42649TIP3 OH293051 10.337 1.184 14.125 -0.7608 -0.2654 0.0858 42649TIP3 H193052 10.407 1.157 14.185 -0.1444 -0.7007 -0.7880 42649TIP3 H293053 10.372 1.163 14.038 -1.6749 0.2363 -0.4146 42650TIP3 OH293054 0.722 7.880 9.435 -0.3897 -0.4490 -0.3606 42650TIP3 H193055 0.766 7.942 9.492 0.4640 0.7358 -2.2367 42650TIP3 H293056 0.630 7.883 9.463 0.2255 -1.1050 1.9495 42651TIP3 OH293057 1.867 10.036 12.596 0.1641 0.0377 -0.5133 42651TIP3 H193058 1.937 10.098 12.575 -1.2989 1.4400 -1.5404 42651TIP3 H293059 1.871 10.026 12.691 2.5776 -1.0004 -0.6524 42652TIP3 OH293060 11.011 5.250 0.378 0.1611 0.1849 -0.0781 42652TIP3 H193061 10.948 5.184 0.347 0.6718 -1.4229 2.0116 42652TIP3 H293062 10.957 5.325 0.404 -1.1549 -1.5028 2.5424 42653TIP3 OH293063 8.606 6.769 12.013 -0.2189 -0.0808 -0.4269 42653TIP3 H193064 8.546 6.769 11.939 -0.4549 0.9386 -0.2505 42653TIP3 H293065 8.659 6.847 12.001 -0.4712 0.2777 0.6367 42654TIP3 OH293066 0.022 3.440 1.834 0.2544 0.6843 0.5930 42654TIP3 H193067 12.256 3.498 1.905 0.8044 0.3172 1.1131 42654TIP3 H293068 0.110 3.468 1.812 0.1093 0.7606 0.0848 42655TIP3 OH293069 2.030 11.890 2.165 0.0985 -0.3364 -0.5726 42655TIP3 H193070 2.045 11.981 2.140 0.5805 0.2729 1.6817 42655TIP3 H293071 1.979 11.895 2.246 1.2572 -2.0204 0.3268 42656TIP3 OH293072 4.319 4.914 13.394 0.8446 -0.0490 0.1318 42656TIP3 H193073 4.412 4.896 13.391 1.1532 0.9838 1.8459 42656TIP3 H293074 4.310 5.005 13.364 0.9850 1.2887 3.5880 42657TIP3 OH293075 4.356 11.665 11.408 -0.0178 -0.1969 0.1459 42657TIP3 H193076 4.297 11.723 11.455 -0.8741 -1.2595 0.4106 42657TIP3 H293077 4.427 11.648 11.470 -0.9928 -1.3518 0.9829 42658TIP3 OH293078 10.836 9.971 12.067 0.1224 -0.0876 0.5992 42658TIP3 H193079 10.781 10.018 12.129 1.0080 3.1021 -0.8023 42658TIP3 H293080 10.774 9.936 12.002 -0.5104 -0.2707 1.2840 42659TIP3 OH293081 2.798 4.941 12.484 0.4382 -0.6784 -0.0843 42659TIP3 H193082 2.765 4.954 12.573 0.8837 -0.6236 0.0775 42659TIP3 H293083 2.752 5.006 12.431 0.1702 -0.7116 0.1071 42660TIP3 OH293084 11.727 2.833 9.931 -0.1427 0.0281 -0.2718 42660TIP3 H193085 11.693 2.754 9.972 -0.8458 -0.2587 -1.3628 42660TIP3 H293086 11.766 2.803 9.849 1.2486 0.5850 0.1598 42661TIP3 OH293087 8.959 4.554 13.701 0.8008 0.8625 0.4611 42661TIP3 H193088 9.049 4.545 13.670 0.6381 0.0990 0.1931 42661TIP3 H293089 8.948 4.481 13.762 0.6668 1.5233 1.2461 42662TIP3 OH293090 10.335 11.787 14.130 -0.4757 -0.2426 0.3035 42662TIP3 H193091 10.377 11.734 14.063 1.3085 1.0358 0.3460 42662TIP3 H293092 10.393 11.781 14.206 -0.9055 0.7000 0.7304 42663TIP3 OH293093 11.847 10.240 1.750 0.1188 0.0382 0.2650 42663TIP3 H193094 11.895 10.308 1.702 1.4409 -0.7127 0.4699 42663TIP3 H293095 11.787 10.289 1.806 -0.8974 0.9600 -1.5324 42664TIP3 OH293096 11.836 1.759 4.832 -0.5102 -0.0595 -0.8284 42664TIP3 H193097 11.804 1.776 4.921 0.9180 -0.3976 -0.2216 42664TIP3 H293098 11.874 1.843 4.804 1.1404 -0.5428 -0.1727 42665TIP3 OH293099 11.410 0.789 2.207 0.5905 -0.1048 0.3666 42665TIP3 H193100 11.436 0.844 2.281 0.2601 0.6375 -0.0596 42665TIP3 H293101 11.388 0.705 2.247 0.4451 0.2782 1.1196 42666TIP3 OH293102 8.918 2.728 12.125 0.0215 -0.0282 0.3581 42666TIP3 H193103 8.911 2.789 12.051 -0.0512 -2.7238 -2.0069 42666TIP3 H293104 8.827 2.710 12.149 0.0449 0.8267 1.1859 42667TIP3 OH293105 4.887 8.390 5.102 0.3125 -0.0854 0.2751 42667TIP3 H193106 4.940 8.349 5.171 -2.1563 0.1141 2.4820 42667TIP3 H293107 4.803 8.343 5.107 0.4506 -1.1171 -3.7530 42668TIP3 OH293108 6.802 2.291 11.994 -0.3481 -0.1499 -0.1538 42668TIP3 H193109 6.822 2.376 11.953 -0.2548 -0.3744 -0.5820 42668TIP3 H293110 6.747 2.313 12.069 0.6429 0.3887 0.4370 42669TIP3 OH293111 2.009 12.131 12.103 0.0191 -0.3163 -0.2771 42669TIP3 H193112 2.057 12.066 12.154 -0.8721 -0.5203 0.3223 42669TIP3 H293113 1.940 12.161 12.161 0.1613 0.8806 -0.6943 42670TIP3 OH293114 2.177 5.147 12.148 0.7961 0.4776 -0.0995 42670TIP3 H193115 2.158 5.204 12.073 -1.5388 -0.8301 -0.6278 42670TIP3 H293116 2.092 5.108 12.170 2.1768 -2.5233 0.4113 42671TIP3 OH293117 12.057 8.588 13.701 -0.3394 0.2966 -0.1880 42671TIP3 H193118 11.984 8.535 13.669 -0.9940 1.4694 -0.6706 42671TIP3 H293119 12.016 8.656 13.755 0.3818 1.0670 -0.6040 42672TIP3 OH293120 9.027 12.146 11.495 -0.5357 0.6857 -0.3941 42672TIP3 H193121 9.052 12.235 11.522 1.6706 0.7054 -2.2142 42672TIP3 H293122 9.096 12.090 11.530 -0.7473 -0.0231 -1.0907 42673TIP3 OH293123 7.599 5.773 13.662 0.4100 -0.6379 -0.5623 42673TIP3 H193124 7.655 5.805 13.591 0.1024 2.8950 0.5739 42673TIP3 H293125 7.656 5.770 13.738 -0.3573 0.7581 0.1110 42674TIP3 OH293126 7.614 2.400 0.714 0.1673 0.9233 0.3101 42674TIP3 H193127 7.554 2.367 0.647 -0.7426 2.1994 0.4419 42674TIP3 H293128 7.559 2.410 0.792 0.7580 1.2960 0.6889 42675TIP3 OH293129 6.908 1.406 11.014 -0.5096 -0.2417 0.3862 42675TIP3 H193130 6.975 1.353 11.057 -0.2902 0.8511 1.4404 42675TIP3 H293131 6.953 1.444 10.939 0.2589 0.9401 1.4056 42676TIP3 OH293132 4.889 7.344 4.702 0.1539 0.0225 0.2585 42676TIP3 H193133 4.797 7.361 4.725 -0.0167 1.5613 -1.3653 42676TIP3 H293134 4.939 7.398 4.763 0.1146 -1.8696 2.0814 42677TIP3 OH293135 4.901 2.001 14.126 -0.3475 0.0730 0.0099 42677TIP3 H193136 4.841 1.945 14.175 -0.1114 -0.3635 -0.1928 42677TIP3 H293137 4.940 2.058 14.192 -0.9242 0.3040 0.1530 42678TIP3 OH293138 0.845 11.255 14.026 -0.5863 -0.0470 0.3279 42678TIP3 H193139 0.878 11.336 13.988 -0.3757 0.1503 0.9179 42678TIP3 H293140 0.829 11.198 13.951 -0.1278 0.3150 -0.0503 42679TIP3 OH293141 9.087 10.699 3.537 0.0635 0.1922 0.3354 42679TIP3 H193142 9.175 10.720 3.508 0.7986 -0.0417 2.2634 42679TIP3 H293143 9.098 10.666 3.626 -1.7154 -2.1298 -0.2082 42680TIP3 OH293144 12.215 10.281 3.736 0.1886 0.2694 -0.0184 42680TIP3 H193145 12.170 10.326 3.807 -0.5485 -0.3077 -0.1082 42680TIP3 H293146 12.191 10.330 3.657 -1.8767 -1.1252 -0.3321 42681TIP3 OH293147 6.456 6.826 12.767 0.1621 0.3807 -0.2960 42681TIP3 H193148 6.485 6.742 12.804 0.1882 0.1220 -0.8899 42681TIP3 H293149 6.373 6.805 12.723 0.5292 0.5093 -1.0636 42682TIP3 OH293150 3.670 5.796 11.833 0.1087 0.1454 -0.1551 42682TIP3 H193151 3.604 5.820 11.899 -0.5343 -2.2730 0.1947 42682TIP3 H293152 3.632 5.823 11.750 -0.7190 0.0219 0.1709 42683TIP3 OH293153 0.589 10.603 11.456 0.1088 0.3406 0.2386 42683TIP3 H193154 0.673 10.632 11.490 -0.6213 0.9648 1.6035 42683TIP3 H293155 0.530 10.677 11.470 -0.5959 0.0428 -1.0083 42684TIP3 OH293156 2.983 2.658 12.451 -0.4036 -0.1814 -0.5339 42684TIP3 H193157 2.912 2.718 12.430 -1.7463 -1.3640 0.4874 42684TIP3 H293158 3.031 2.702 12.521 -1.5791 -0.4226 0.4494 42685TIP3 OH293159 8.297 2.515 11.101 0.1909 -0.5576 0.1868 42685TIP3 H193160 8.360 2.580 11.072 -1.0853 0.1635 -1.1098 42685TIP3 H293161 8.290 2.453 11.028 -2.3859 0.7654 -0.8310 42686TIP3 OH293162 7.957 8.377 11.150 -0.3875 0.2615 -0.4028 42686TIP3 H193163 7.892 8.420 11.094 0.6470 3.5820 0.7308 42686TIP3 H293164 8.020 8.446 11.171 1.6707 -1.9678 1.3112 42687TIP3 OH293165 9.566 1.017 2.993 -0.8470 0.1294 0.1784 42687TIP3 H193166 9.652 0.975 2.990 0.5054 2.6273 1.2031 42687TIP3 H293167 9.549 1.042 2.902 0.1756 0.8365 0.1661 42688TIP3 OH293168 2.901 8.434 4.409 0.1251 0.8306 0.0534 42688TIP3 H193169 2.964 8.392 4.350 -0.6445 -0.9560 0.4400 42688TIP3 H293170 2.832 8.467 4.352 0.1158 0.4258 -0.1759 42689TIP3 OH293171 11.002 7.170 9.610 0.0198 -0.2963 -0.6028 42689TIP3 H193172 10.907 7.158 9.611 0.0157 -0.2824 0.4946 42689TIP3 H293173 11.027 7.168 9.703 0.8118 2.0199 -0.7204 42690TIP3 OH293174 3.184 11.993 12.195 0.0730 -0.0414 -0.3653 42690TIP3 H193175 3.245 11.933 12.238 1.2988 -0.4968 -2.6241 42690TIP3 H293176 3.239 12.052 12.144 -1.2964 0.7122 -1.0508 42691TIP3 OH293177 6.080 2.551 1.722 -0.1046 -0.2988 -0.0909 42691TIP3 H193178 6.095 2.475 1.777 0.3789 -0.0420 0.1383 42691TIP3 H293179 5.995 2.585 1.750 -2.2541 -2.9317 -2.7479 42692TIP3 OH293180 9.780 0.817 0.485 -0.3351 0.3750 -0.0699 42692TIP3 H193181 9.827 0.886 0.531 1.5073 -0.4421 -0.6106 42692TIP3 H293182 9.759 0.854 0.400 -2.8086 1.5257 0.9512 42693TIP3 OH293183 3.337 8.562 13.892 -0.0056 0.5760 -0.7636 42693TIP3 H193184 3.290 8.524 13.818 0.3962 -0.0115 -0.7291 42693TIP3 H293185 3.405 8.498 13.912 -0.8615 0.1157 0.9066 42694TIP3 OH293186 2.503 5.874 13.066 -0.1663 -0.0478 0.0760 42694TIP3 H193187 2.517 5.790 13.023 0.1547 -0.5450 1.1267 42694TIP3 H293188 2.408 5.881 13.074 -0.1813 -0.5084 0.3459 42695TIP3 OH293189 7.263 2.094 12.686 -0.2658 -0.4210 -0.0841 42695TIP3 H193190 7.252 2.086 12.591 -0.0707 -0.3069 -0.1171 42695TIP3 H293191 7.174 2.090 12.721 -0.2618 -2.0121 -0.1528 42696TIP3 OH293192 7.582 9.775 10.035 0.2500 0.4677 0.3908 42696TIP3 H193193 7.527 9.773 9.957 0.9114 1.1529 -0.1103 42696TIP3 H293194 7.542 9.712 10.094 -0.0453 -0.3602 -0.6567 42697TIP3 OH293195 3.756 8.474 4.824 -0.3978 0.3379 -0.3166 42697TIP3 H193196 3.778 8.462 4.916 -2.9616 -1.5076 0.1786 42697TIP3 H293197 3.821 8.422 4.777 -0.2464 -0.3532 0.6265 42698TIP3 OH293198 0.746 9.324 12.385 -0.2633 -0.2149 -0.0934 42698TIP3 H193199 0.691 9.307 12.308 -0.0122 -0.1170 -0.2964 42698TIP3 H293200 0.791 9.405 12.364 0.4675 -0.6417 -0.2188 42699TIP3 OH293201 9.999 1.106 11.790 0.5864 -0.2295 -0.2836 42699TIP3 H193202 10.067 1.065 11.844 -0.0341 1.3580 1.8742 42699TIP3 H293203 9.917 1.075 11.829 0.0944 -0.3035 -1.3659 42700TIP3 OH293204 9.716 2.819 3.377 0.2490 0.1089 0.2201 42700TIP3 H193205 9.697 2.845 3.286 3.6319 -2.7972 -1.5981 42700TIP3 H293206 9.633 2.787 3.411 -0.9246 0.2373 -2.2749 42701TIP3 OH293207 6.451 1.428 9.232 -0.1928 -0.1458 -0.0675 42701TIP3 H193208 6.522 1.364 9.220 -2.0777 -2.0728 -1.7701 42701TIP3 H293209 6.444 1.471 9.147 -1.1631 -0.1219 0.0192 42702TIP3 OH293210 11.934 5.001 2.284 -0.2479 0.4166 -0.3186 42702TIP3 H193211 12.012 4.980 2.232 0.0052 -1.2645 0.6965 42702TIP3 H293212 11.947 5.093 2.310 0.3951 0.7864 -1.8280 42703TIP3 OH293213 1.703 2.692 10.622 0.1087 -0.3314 0.5649 42703TIP3 H193214 1.756 2.646 10.686 -1.6746 -1.2477 1.4704 42703TIP3 H293215 1.739 2.780 10.618 0.5434 -0.3945 2.5068 42704TIP3 OH293216 12.051 9.668 13.988 -0.6256 0.6077 -0.9687 42704TIP3 H193217 12.143 9.690 13.971 -0.2779 1.1339 1.1993 42704TIP3 H293218 12.008 9.672 13.903 1.5033 -0.3868 -2.1576 42705TIP3 OH293219 8.375 7.575 10.376 0.4450 0.6497 -0.2682 42705TIP3 H193220 8.397 7.585 10.468 1.0038 -0.9572 -0.1935 42705TIP3 H293221 8.351 7.482 10.367 0.1707 0.8376 -1.6817 42706TIP3 OH293222 5.979 9.714 8.910 -0.2329 -0.8152 0.0012 42706TIP3 H193223 5.987 9.807 8.929 1.3113 -1.1713 1.3182 42706TIP3 H293224 5.918 9.710 8.837 0.6809 1.3208 -0.9705 42707TIP3 OH293225 8.576 2.724 12.707 0.1212 0.1929 -0.0841 42707TIP3 H193226 8.559 2.705 12.615 0.1216 -1.1232 0.1739 42707TIP3 H293227 8.525 2.803 12.725 0.8085 0.9890 -1.4276 42708TIP3 OH293228 7.431 3.807 9.658 -0.4152 0.1631 -0.4963 42708TIP3 H193229 7.464 3.896 9.645 -0.3408 0.5575 1.9387 42708TIP3 H293230 7.443 3.765 9.573 -0.5728 2.4895 -1.7661 42709TIP3 OH293231 1.942 7.590 0.140 0.3148 -0.3297 -0.2417 42709TIP3 H193232 1.964 7.520 0.078 0.6168 -0.6329 0.2098 42709TIP3 H293233 1.860 7.560 0.180 2.5799 -2.6021 3.1447 42710TIP3 OH293234 6.909 6.474 13.564 0.2060 -0.2005 -0.0976 42710TIP3 H193235 6.828 6.423 13.558 -0.5371 1.1092 -2.1934 42710TIP3 H293236 6.892 6.553 13.514 2.5673 0.4435 -0.0181 42711TIP3 OH293237 3.940 8.920 8.990 -0.2809 0.4758 0.3017 42711TIP3 H193238 3.974 9.007 8.967 -0.2721 0.1375 -1.0614 42711TIP3 H293239 3.852 8.918 8.951 -0.0668 -0.3124 -0.1607 42712TIP3 OH293240 12.180 8.953 10.023 -0.6199 -0.2810 -0.1828 42712TIP3 H193241 12.244 8.889 10.055 -0.4972 0.8241 2.0095 42712TIP3 H293242 12.103 8.900 10.001 -0.5575 -1.2299 1.6700 42713TIP3 OH293243 10.736 5.676 3.968 0.4208 0.1837 0.4492 42713TIP3 H193244 10.656 5.677 4.019 0.8238 0.8939 1.0852 42713TIP3 H293245 10.796 5.733 4.015 0.9829 0.4372 -0.5334 42714TIP3 OH293246 4.741 11.870 0.878 -0.4506 -0.0504 0.0967 42714TIP3 H193247 4.791 11.916 0.810 0.7370 -1.9285 -0.3643 42714TIP3 H293248 4.654 11.860 0.840 0.0025 -0.4508 -0.8839 42715TIP3 OH293249 7.513 5.186 11.204 0.2649 0.4056 0.1084 42715TIP3 H193250 7.513 5.236 11.285 2.1050 -0.8195 0.9219 42715TIP3 H293251 7.529 5.096 11.231 -0.6759 -0.2879 -1.5035 42716TIP3 OH293252 1.211 0.253 2.247 0.0304 0.1135 -0.0786 42716TIP3 H193253 1.128 0.215 2.218 -0.9275 1.9916 -0.0228 42716TIP3 H293254 1.277 0.215 2.189 -1.2696 0.6519 -2.0242 42717TIP3 OH293255 9.669 1.532 3.983 0.3479 -0.3318 0.3191 42717TIP3 H193256 9.666 1.438 4.001 -1.1823 -0.6285 -1.2173 42717TIP3 H293257 9.625 1.542 3.899 1.9825 1.5857 -0.3987 42718TIP3 OH293258 6.026 10.741 12.275 -0.1523 -0.3129 -0.8079 42718TIP3 H193259 6.042 10.647 12.282 -0.0087 -0.3215 -1.2814 42718TIP3 H293260 5.965 10.760 12.347 1.1949 -0.4498 0.4003 42719TIP3 OH293261 10.588 1.732 10.101 -0.6504 0.0264 0.4257 42719TIP3 H193262 10.552 1.769 10.020 -0.0666 -0.9463 -0.3064 42719TIP3 H293263 10.512 1.703 10.150 -1.0191 0.7249 0.2849 42720TIP3 OH293264 9.677 5.041 4.129 0.2524 -0.2174 0.0126 42720TIP3 H193265 9.610 5.031 4.197 0.6291 0.5849 0.5180 42720TIP3 H293266 9.700 4.951 4.104 -0.0699 -0.5169 0.7706 42721TIP3 OH293267 7.399 6.565 0.516 -0.3700 -0.0637 0.1622 42721TIP3 H193268 7.466 6.633 0.512 -2.9010 2.5549 -2.2861 42721TIP3 H293269 7.354 6.580 0.599 -0.2985 0.6044 0.0816 42722TIP3 OH293270 2.947 11.661 0.238 -0.0817 0.2788 0.2312 42722TIP3 H193271 2.898 11.580 0.252 2.0138 -1.2862 -1.0058 42722TIP3 H293272 2.891 11.712 0.179 -0.1125 -1.6754 -1.5621 42723TIP3 OH293273 7.010 9.217 10.130 0.1964 -0.1575 0.2162 42723TIP3 H193274 7.063 9.255 10.200 -0.8226 0.3029 0.7426 42723TIP3 H293275 6.920 9.234 10.155 -0.3219 -2.6720 0.3472 42724TIP3 OH293276 5.837 0.849 1.915 -0.3750 -0.1316 0.3445 42724TIP3 H193277 5.796 0.773 1.874 -0.0602 0.3313 -0.8622 42724TIP3 H293278 5.831 0.832 2.009 2.0242 -2.8989 0.1083 42725TIP3 OH293279 5.174 1.104 4.680 0.0106 0.0654 -0.0962 42725TIP3 H193280 5.180 1.099 4.585 0.4966 -0.7238 -0.0376 42725TIP3 H293281 5.176 1.012 4.708 0.6124 0.3191 0.7124 42726TIP3 OH293282 9.121 5.151 11.772 0.3786 0.5946 0.2364 42726TIP3 H193283 9.185 5.211 11.809 2.7375 -0.2111 -2.2446 42726TIP3 H293284 9.166 5.066 11.770 -1.4859 -0.4441 0.1652 42727TIP3 OH293285 10.042 1.990 11.902 0.3422 -0.4153 -0.0442 42727TIP3 H193286 10.106 2.043 11.854 -0.0771 0.9512 0.8327 42727TIP3 H293287 9.989 2.054 11.950 -2.3105 -1.3984 -1.4516 42728TIP3 OH293288 1.464 0.483 5.361 -0.7775 0.3258 -0.1525 42728TIP3 H193289 1.435 0.409 5.416 1.5039 -0.9621 -0.5513 42728TIP3 H293290 1.473 0.556 5.422 1.4151 -1.0004 1.2413 42729TIP3 OH293291 3.001 8.754 13.973 0.2602 -0.0221 0.3785 42729TIP3 H193292 2.970 8.794 13.892 -0.9531 -0.4775 0.6041 42729TIP3 H293293 3.097 8.757 13.966 0.2330 -1.5871 -1.8780 42730TIP3 OH293294 1.455 9.968 1.790 0.3303 0.2369 -0.2733 42730TIP3 H193295 1.399 9.957 1.868 1.1658 0.0081 0.3123 42730TIP3 H293296 1.444 10.060 1.766 -0.4213 0.1563 -0.2677 42731TIP3 OH293297 11.210 4.061 3.197 0.3613 -0.2384 -0.1891 42731TIP3 H193298 11.291 4.013 3.213 0.8439 -0.1792 -2.1181 42731TIP3 H293299 11.235 4.129 3.134 -0.0663 3.2584 3.0789 42732TIP3 OH293300 11.176 11.008 0.789 0.5133 -0.1463 0.2790 42732TIP3 H193301 11.163 10.981 0.880 -1.5602 -0.5960 -0.0995 42732TIP3 H293302 11.090 11.037 0.760 1.2249 0.3866 -1.4346 42733TIP3 OH293303 4.423 4.069 0.932 -0.5079 0.1024 -0.1881 42733TIP3 H193304 4.403 4.050 1.023 -0.8509 -0.9198 -0.4546 42733TIP3 H293305 4.397 4.160 0.920 -0.2474 0.3174 0.7807 42734TIP3 OH293306 10.655 3.605 4.881 -0.8630 0.3446 -0.3696 42734TIP3 H193307 10.700 3.650 4.809 0.1682 0.6026 0.4109 42734TIP3 H293308 10.609 3.675 4.928 0.8669 0.6683 0.9357 42735TIP3 OH293309 11.789 0.585 0.628 0.1873 -0.2156 -0.2704 42735TIP3 H193310 11.868 0.582 0.682 -0.1034 0.6397 0.2221 42735TIP3 H293311 11.807 0.523 0.556 0.1255 -2.2589 1.3797 42736TIP3 OH293312 12.116 9.948 3.569 -0.3747 -0.1926 -0.7000 42736TIP3 H193313 12.154 9.881 3.512 0.4754 -0.4285 0.1038 42736TIP3 H293314 12.114 10.027 3.516 0.1671 -0.4600 -1.1290 42737TIP3 OH293315 3.729 10.966 11.361 0.2074 -0.1226 -0.1262 42737TIP3 H193316 3.809 10.942 11.408 0.5951 0.6235 -0.3831 42737TIP3 H293317 3.663 10.977 11.429 1.1176 2.4452 0.4875 42738TIP3 OH293318 10.336 4.415 2.072 0.3635 -0.4282 0.2117 42738TIP3 H193319 10.413 4.461 2.041 -1.6362 1.8320 -1.8264 42738TIP3 H293320 10.293 4.477 2.131 0.3291 -1.8773 1.8005 42739TIP3 OH293321 4.054 2.201 13.781 -0.4690 -0.2611 0.2177 42739TIP3 H193322 4.012 2.218 13.697 -0.8560 -1.3367 0.1758 42739TIP3 H293323 4.030 2.276 13.835 -0.4970 0.2740 -0.5272 42740TIP3 OH293324 11.739 9.751 0.362 0.3369 0.7355 0.4209 42740TIP3 H193325 11.758 9.784 0.275 0.0868 -0.4197 -0.0894 42740TIP3 H293326 11.761 9.658 0.359 -1.4206 0.2414 1.0077 42741TIP3 OH293327 5.227 9.686 10.142 0.0436 0.0717 0.3176 42741TIP3 H193328 5.202 9.598 10.116 -1.4031 0.2025 1.1820 42741TIP3 H293329 5.316 9.677 10.175 -0.6416 -1.3967 1.8941 42742TIP3 OH293330 12.255 7.848 1.881 0.9215 0.5825 0.5241 42742TIP3 H193331 12.188 7.781 1.891 1.8690 -0.4865 -0.0229 42742TIP3 H293332 0.040 7.848 1.965 0.6487 0.8460 0.6720 42743TIP3 OH293333 2.244 3.310 12.930 0.2597 0.1048 -0.8807 42743TIP3 H193334 2.266 3.402 12.942 2.3520 -0.3089 -1.2675 42743TIP3 H293335 2.184 3.309 12.855 -2.5337 1.4071 1.1256 42744TIP3 OH293336 8.002 7.086 9.156 0.0079 0.1048 0.2206 42744TIP3 H193337 7.978 6.995 9.136 0.3132 0.5255 -2.3617 42744TIP3 H293338 7.956 7.104 9.238 -0.2849 -2.2802 0.6732 42745TIP3 OH293339 5.669 0.013 12.313 0.2058 -0.2873 0.3633 42745TIP3 H193340 5.598 0.073 12.337 -0.1861 -0.9922 0.9927 42745TIP3 H293341 5.643 12.190 12.350 2.1759 -0.2046 2.1095 42746TIP3 OH293342 1.723 0.654 1.623 0.4452 -0.1090 0.4029 42746TIP3 H193343 1.813 0.676 1.649 0.8599 -0.3750 -0.7334 42746TIP3 H293344 1.730 0.566 1.586 -0.4171 -0.4020 0.9138 42747TIP3 OH293345 9.245 11.921 3.988 -0.6102 -0.7066 0.3555 42747TIP3 H193346 9.219 12.012 4.002 -0.5106 -0.0852 -2.7640 42747TIP3 H293347 9.338 11.919 4.012 -0.6783 -0.0646 0.7049 42748TIP3 OH293348 8.018 2.840 0.367 0.4322 0.0184 0.9865 42748TIP3 H193349 8.081 2.899 0.323 -0.5035 -1.4936 -2.8087 42748TIP3 H293350 7.941 2.895 0.381 -0.0745 0.1030 -1.5935 42749TIP3 OH293351 4.019 4.610 4.193 0.6649 0.1439 0.3191 42749TIP3 H193352 4.084 4.644 4.254 -0.0027 -0.1141 1.1957 42749TIP3 H293353 3.969 4.686 4.165 1.1971 0.3117 -0.1887 42750TIP3 OH293354 4.469 11.658 3.503 0.4094 0.0589 0.4204 42750TIP3 H193355 4.501 11.608 3.428 0.6769 -0.6474 0.9890 42750TIP3 H293356 4.511 11.744 3.495 -2.1192 1.2230 -2.0616 42751TIP3 OH293357 7.226 7.005 12.259 0.2107 0.0086 0.5699 42751TIP3 H193358 7.286 7.072 12.227 0.2294 -0.6929 -0.9373 42751TIP3 H293359 7.220 6.942 12.187 0.4175 -1.7680 2.0453 42752TIP3 OH293360 2.485 8.116 0.168 0.4444 -0.2819 0.0803 42752TIP3 H193361 2.475 8.027 0.134 0.5823 0.1637 -1.1720 42752TIP3 H293362 2.560 8.151 0.120 0.9318 0.2272 1.1913 42753TIP3 OH293363 4.490 1.275 13.061 0.4561 -0.2969 0.0461 42753TIP3 H193364 4.502 1.310 12.973 0.1476 -0.1915 0.0430 42753TIP3 H293365 4.405 1.230 13.057 0.3962 -0.2094 0.3124 42754TIP3 OH293366 9.945 8.479 9.178 -0.3617 -0.1018 0.0568 42754TIP3 H193367 10.027 8.494 9.131 -0.7708 0.5540 -0.4596 42754TIP3 H293368 9.937 8.554 9.237 -2.4049 1.8968 -2.5155 42755TIP3 OH293369 6.170 7.014 13.645 0.3645 0.1636 -0.1078 42755TIP3 H193370 6.233 7.087 13.647 -1.3587 1.8070 -1.5921 42755TIP3 H293371 6.139 7.011 13.555 -0.8565 -1.3359 0.3128 42756TIP3 OH293372 11.146 7.883 10.131 0.0071 0.0107 0.0685 42756TIP3 H193373 11.186 7.956 10.178 -0.1719 1.2124 -1.5472 42756TIP3 H293374 11.052 7.902 10.134 -0.1845 -0.9409 0.8389 42757TIP3 OH293375 3.863 5.117 11.396 0.3098 0.2737 0.2594 42757TIP3 H193376 3.950 5.156 11.397 -0.0215 1.2738 -2.1835 42757TIP3 H293377 3.808 5.182 11.441 0.2881 1.2754 -1.1468 42758TIP3 OH293378 3.817 1.430 12.869 0.3542 0.1709 -0.4308 42758TIP3 H193379 3.723 1.436 12.852 0.2586 -0.1812 -0.0503 42758TIP3 H293380 3.846 1.521 12.880 -0.6808 0.1762 3.3350 42759TIP3 OH293381 3.542 0.176 10.198 0.2868 -0.4399 -0.1311 42759TIP3 H193382 3.618 0.181 10.140 2.8129 -0.5365 2.9007 42759TIP3 H293383 3.525 0.267 10.223 2.0650 -0.6706 2.2183 42760TIP3 OH293384 4.413 10.814 3.727 -0.0109 0.1880 0.2074 42760TIP3 H193385 4.371 10.769 3.654 0.4316 0.7865 -0.4220 42760TIP3 H293386 4.363 10.785 3.804 -0.0570 -0.9739 -0.2296 42761TIP3 OH293387 2.052 8.822 1.308 0.4047 0.0014 -0.3872 42761TIP3 H193388 2.138 8.862 1.323 0.3305 0.2306 -0.5638 42761TIP3 H293389 2.072 8.730 1.286 1.0938 1.0702 -5.6582 42762TIP3 OH293390 2.242 9.940 9.512 0.2300 0.2000 0.2722 42762TIP3 H193391 2.327 9.918 9.551 -0.3018 0.2646 1.4963 42762TIP3 H293392 2.264 10.002 9.442 1.2841 -0.5855 -0.1327 42763TIP3 OH293393 9.745 9.829 4.283 -0.4477 0.3623 0.7445 42763TIP3 H193394 9.760 9.780 4.202 -1.5803 -0.7082 1.1539 42763TIP3 H293395 9.797 9.781 4.349 1.7659 2.1453 0.4153 42764TIP3 OH293396 11.765 5.282 12.024 0.1903 -0.7595 0.2622 42764TIP3 H193397 11.811 5.248 12.101 -0.4570 -0.8777 0.6020 42764TIP3 H293398 11.696 5.338 12.060 0.3583 -0.2166 -0.2543 42765TIP3 OH293399 10.111 0.813 1.202 0.1650 -0.3904 -0.2390 42765TIP3 H193400 10.043 0.746 1.211 -1.0954 0.8181 -0.3564 42765TIP3 H293401 10.094 0.873 1.275 0.6350 0.3286 -0.7146 42766TIP3 OH293402 7.617 10.934 12.454 -0.3504 -0.2269 -0.1902 42766TIP3 H193403 7.711 10.936 12.438 -0.1361 2.6905 0.8726 42766TIP3 H293404 7.579 10.983 12.381 -0.6300 1.5203 1.0445 42767TIP3 OH293405 11.219 10.365 9.848 0.4574 -0.4054 -0.1251 42767TIP3 H193406 11.270 10.288 9.820 -3.7096 -3.4065 -0.5248 42767TIP3 H293407 11.222 10.362 9.943 0.9992 -0.5617 -0.1434 42768TIP3 OH293408 4.395 2.296 4.579 0.3201 -0.6192 0.4102 42768TIP3 H193409 4.381 2.345 4.660 0.0211 0.5150 -0.3040 42768TIP3 H293410 4.349 2.213 4.592 1.1055 -0.8760 1.7700 42769TIP3 OH293411 5.695 9.849 12.181 -0.2781 0.2863 0.2284 42769TIP3 H193412 5.668 9.798 12.105 3.1260 0.5220 -1.2857 42769TIP3 H293413 5.640 9.927 12.177 -1.2164 -0.3873 -1.0710 42770TIP3 OH293414 4.164 4.594 1.694 -0.0177 -0.0409 -0.5740 42770TIP3 H193415 4.195 4.684 1.693 -0.7456 0.2100 -1.5141 42770TIP3 H293416 4.103 4.588 1.621 -1.6439 -0.7052 0.7739 42771TIP3 OH293417 11.058 1.207 11.092 0.1143 -0.2660 -0.5538 42771TIP3 H193418 11.056 1.125 11.141 -1.1481 -0.3112 -0.6446 42771TIP3 H293419 11.133 1.198 11.034 -0.3394 -1.6049 -0.9678 42772TIP3 OH293420 2.983 8.720 13.276 1.0137 0.0394 -0.3579 42772TIP3 H193421 2.961 8.654 13.210 1.3290 -1.4070 0.9500 42772TIP3 H293422 2.901 8.769 13.289 0.1490 -1.4975 0.1951 42773TIP3 OH293423 7.482 2.659 12.572 0.3832 0.3916 -0.1974 42773TIP3 H193424 7.479 2.720 12.646 -3.2931 1.6662 -1.2118 42773TIP3 H293425 7.486 2.716 12.495 0.0973 -0.7787 -1.1008 42774TIP3 OH293426 6.066 3.761 5.109 -0.0486 0.1328 -0.2335 42774TIP3 H193427 6.121 3.810 5.049 0.0847 -0.8562 -0.9407 42774TIP3 H293428 6.128 3.720 5.170 -0.2059 1.4534 0.8497 42775TIP3 OH293429 3.595 2.662 12.388 0.4383 -0.5036 -0.2141 42775TIP3 H193430 3.632 2.612 12.461 0.5007 1.2527 1.0169 42775TIP3 H293431 3.558 2.740 12.428 -1.1702 -0.3291 -1.8818 42776TIP3 OH293432 12.017 11.862 2.525 -0.6410 0.8769 -0.6240 42776TIP3 H193433 12.085 11.814 2.477 0.0919 1.6353 -0.3795 42776TIP3 H293434 11.980 11.798 2.585 -0.8464 0.1853 -1.4574 42777TIP3 OH293435 10.971 6.276 3.017 0.5285 0.2191 0.1400 42777TIP3 H193436 10.962 6.353 2.961 -0.7193 -0.2023 -0.2990 42777TIP3 H293437 10.944 6.203 2.960 0.8543 -0.4296 0.8017 42778TIP3 OH293438 8.465 3.982 2.467 -0.1027 0.5924 0.2614 42778TIP3 H193439 8.379 4.023 2.479 -0.4564 1.1532 -3.1277 42778TIP3 H293440 8.446 3.888 2.463 -0.7544 0.7660 -1.3824 42779TIP3 OH293441 6.570 10.672 9.274 -0.5742 0.3984 -0.0017 42779TIP3 H193442 6.634 10.674 9.203 0.5075 2.3553 0.9413 42779TIP3 H293443 6.487 10.694 9.231 -0.0242 1.0488 -0.7640 42780TIP3 OH293444 6.767 7.292 11.731 -0.5847 0.5928 0.2377 42780TIP3 H193445 6.740 7.205 11.702 3.0824 -0.8770 0.7576 42780TIP3 H293446 6.729 7.351 11.666 -3.9979 -1.1488 0.3665 42781TIP3 OH293447 10.690 2.103 11.400 -0.8475 -0.0760 -0.1998 42781TIP3 H193448 10.710 2.128 11.490 -1.4579 -1.5215 0.3667 42781TIP3 H293449 10.623 2.035 11.408 -1.9930 0.7929 -1.8072 42782TIP3 OH293450 11.258 11.309 1.416 0.6178 0.5636 0.2575 42782TIP3 H193451 11.320 11.310 1.342 1.8660 0.1382 1.2626 42782TIP3 H293452 11.266 11.221 1.452 0.1755 0.8356 1.0247 42783TIP3 OH293453 1.111 6.587 2.948 -0.3306 -0.3362 -0.3131 42783TIP3 H193454 1.169 6.512 2.962 -0.2388 -0.4161 -1.1099 42783TIP3 H293455 1.094 6.620 3.036 0.7398 -0.4474 -0.0542 42784TIP3 OH293456 3.084 10.079 13.044 -0.0203 -0.6749 0.7026 42784TIP3 H193457 3.008 10.095 12.988 2.3997 1.8355 -2.1695 42784TIP3 H293458 3.048 10.079 13.133 -3.4393 -0.3889 -0.5285 42785TIP3 OH293459 4.242 3.753 2.352 -0.4128 -1.2508 0.1160 42785TIP3 H193460 4.257 3.736 2.445 1.8726 -1.3834 -0.2253 42785TIP3 H293461 4.148 3.771 2.346 -0.2549 1.3471 2.8665 42786TIP3 OH293462 11.616 11.762 10.457 -0.3976 -0.3290 -0.5836 42786TIP3 H193463 11.646 11.712 10.533 1.2670 -0.0006 -0.9999 42786TIP3 H293464 11.693 11.770 10.401 -1.2261 0.7009 -1.6261 42787TIP3 OH293465 6.408 3.394 9.094 1.1904 -0.4853 0.7285 42787TIP3 H193466 6.447 3.337 9.160 -0.3761 -0.3313 1.8561 42787TIP3 H293467 6.460 3.474 9.097 1.8384 -0.9113 0.9675 42788TIP3 OH293468 9.613 9.191 12.723 0.2799 -0.0932 -0.3171 42788TIP3 H193469 9.559 9.118 12.691 -0.9058 0.4043 0.4862 42788TIP3 H293470 9.620 9.249 12.648 -0.6810 0.0386 -0.3202 42789TIP3 OH293471 2.025 0.771 2.639 0.2344 -0.5286 0.1750 42789TIP3 H193472 2.027 0.676 2.652 1.0437 -0.6757 -0.9051 42789TIP3 H293473 1.939 0.798 2.672 0.7731 -1.3349 2.3742 42790TIP3 OH293474 11.821 2.767 9.259 0.1643 0.0230 -0.1464 42790TIP3 H193475 11.793 2.831 9.194 2.7141 0.3989 -1.0189 42790TIP3 H293476 11.835 2.687 9.209 0.7143 -0.1004 0.1890 42791TIP3 OH293477 5.955 9.571 11.136 0.6541 0.2693 -0.2987 42791TIP3 H193478 6.011 9.496 11.158 0.2211 0.3400 1.1393 42791TIP3 H293479 5.893 9.576 11.208 -0.6994 0.7084 -1.4515 42792TIP3 OH293480 10.100 9.294 12.097 0.4660 0.7606 0.2715 42792TIP3 H193481 10.156 9.230 12.140 -1.0508 -2.3520 -1.9881 42792TIP3 H293482 10.150 9.322 12.021 -0.1090 -0.3442 -0.5428 42793TIP3 OH293483 7.803 0.636 9.573 -0.4456 0.0227 -0.1305 42793TIP3 H193484 7.778 0.682 9.653 -0.9610 1.1243 -0.8978 42793TIP3 H293485 7.722 0.630 9.523 0.4310 2.4669 -2.0876 42794TIP3 OH293486 6.170 11.216 1.322 -0.4383 0.4486 -0.9684 42794TIP3 H193487 6.144 11.261 1.242 -0.2202 -1.5894 -2.2355 42794TIP3 H293488 6.120 11.134 1.321 2.1410 -1.2212 -0.8314 42795TIP3 OH293489 11.656 0.712 4.661 0.0864 -0.5556 0.4385 42795TIP3 H193490 11.688 0.626 4.689 0.0051 -1.6824 -2.4852 42795TIP3 H293491 11.608 0.693 4.580 -1.7817 2.0121 0.8489 42796TIP3 OH293492 4.760 3.719 12.308 0.5767 0.5674 -0.2396 42796TIP3 H193493 4.743 3.707 12.214 -1.1672 -1.7522 0.2796 42796TIP3 H293494 4.854 3.708 12.317 1.0219 2.3882 -1.8675 42797TIP3 OH293495 7.560 6.989 10.591 0.2492 -0.6911 0.3189 42797TIP3 H193496 7.588 7.050 10.523 0.8306 -0.0355 1.1276 42797TIP3 H293497 7.580 6.902 10.555 2.5488 -0.2930 0.4791 42798TIP3 OH293498 0.406 7.389 10.085 0.8105 -0.1959 0.1425 42798TIP3 H193499 0.378 7.438 10.008 1.2006 -1.7958 -1.0763 42798TIP3 H293500 0.495 7.359 10.063 0.0870 -2.5984 0.2069 42799TIP3 OH293501 4.617 5.796 0.523 0.6146 -0.3856 0.1700 42799TIP3 H193502 4.602 5.879 0.476 1.9811 0.6235 1.4309 42799TIP3 H293503 4.685 5.752 0.472 2.0134 0.6555 1.0901 42800TIP3 OH293504 9.978 11.221 1.887 -0.2572 0.0977 -0.1830 42800TIP3 H193505 9.950 11.267 1.966 0.6511 -1.6035 1.1967 42800TIP3 H293506 9.909 11.157 1.871 -0.7270 0.8229 -1.1448 42801TIP3 OH293507 3.154 10.905 0.487 0.2680 0.5843 -0.4032 42801TIP3 H193508 3.141 10.940 0.399 -1.0937 0.4325 -0.2769 42801TIP3 H293509 3.245 10.927 0.508 0.3730 1.3149 -1.5317 42802TIP3 OH293510 7.523 12.050 11.006 0.3783 -0.0352 0.2914 42802TIP3 H193511 7.575 11.971 10.994 -2.8592 -2.1452 -1.2584 42802TIP3 H293512 7.534 12.098 10.924 -1.8256 -1.7003 -1.0829 42803TIP3 OH293513 1.875 0.211 1.054 -0.6760 -0.1498 0.0343 42803TIP3 H193514 1.878 0.260 1.137 -0.8001 0.8209 -0.5215 42803TIP3 H293515 1.871 0.279 0.987 -2.2629 -0.9219 -0.7003 42804TIP3 OH293516 4.456 6.199 2.180 0.1265 0.3734 -0.1505 42804TIP3 H193517 4.480 6.121 2.130 -1.3680 0.0984 -0.4852 42804TIP3 H293518 4.485 6.180 2.269 2.1012 0.5390 -0.7106 42805TIP3 OH293519 4.080 11.827 9.710 -0.5106 -0.3065 0.3260 42805TIP3 H193520 4.086 11.773 9.789 -1.8573 -0.3169 0.4489 42805TIP3 H293521 3.994 11.869 9.716 -1.1286 -1.1811 -1.6989 42806TIP3 OH293522 8.628 8.846 11.733 0.3968 0.2395 0.5841 42806TIP3 H193523 8.534 8.861 11.727 0.4734 0.5432 0.0647 42806TIP3 H293524 8.658 8.905 11.802 0.2305 0.2792 0.6218 42807TIP3 OH293525 4.575 7.914 13.222 -0.5831 0.9687 -0.3783 42807TIP3 H193526 4.592 7.868 13.140 -0.8055 0.9214 -0.4004 42807TIP3 H293527 4.653 7.900 13.275 -0.1072 1.6644 -0.8826 42808TIP3 OH293528 11.096 8.574 9.568 -0.1722 0.0225 0.4864 42808TIP3 H193529 11.051 8.518 9.632 0.7856 1.4949 2.5413 42808TIP3 H293530 11.025 8.612 9.516 -0.8993 -2.3514 -0.4209 42809TIP3 OH293531 0.327 4.317 10.136 -0.4265 -1.0695 -0.2809 42809TIP3 H193532 0.368 4.403 10.123 -0.3491 -0.3514 3.4567 42809TIP3 H293533 0.356 4.265 10.061 1.5797 1.4359 -1.4199 42810TIP3 OH293534 8.269 7.282 11.593 -0.2749 -0.0600 -0.0669 42810TIP3 H193535 8.248 7.353 11.532 -1.8812 0.9383 1.5147 42810TIP3 H293536 8.210 7.211 11.568 0.4073 -0.3618 -0.8364 42811TIP3 OH293537 1.002 6.234 1.570 0.3695 -0.7018 -0.2564 42811TIP3 H193538 0.977 6.258 1.659 2.9640 -0.0238 0.3626 42811TIP3 H293539 0.942 6.285 1.515 -2.8815 -2.8844 0.9363 42812TIP3 OH293540 11.254 12.176 1.941 0.6980 0.4624 -0.6243 42812TIP3 H193541 11.216 12.250 1.987 2.3721 0.6077 0.6185 42812TIP3 H293542 11.348 12.195 1.938 0.9923 -0.9540 -1.5359 42813TIP3 OH293543 8.564 4.846 11.701 -0.0113 0.5901 -0.0623 42813TIP3 H193544 8.505 4.774 11.724 -0.5689 1.0351 -0.0706 42813TIP3 H293545 8.619 4.811 11.631 -1.6581 0.8130 -1.5278 42814TIP3 OH293546 0.936 3.466 4.717 0.0524 0.0759 0.0044 42814TIP3 H193547 0.919 3.492 4.808 -1.6785 1.5958 -0.7146 42814TIP3 H293548 0.988 3.538 4.681 0.6131 -0.4580 -0.2732 42815TIP3 OH293549 4.387 8.931 3.794 0.4187 -0.7931 -0.1841 42815TIP3 H193550 4.383 8.992 3.720 0.5359 0.3735 0.7426 42815TIP3 H293551 4.298 8.899 3.803 0.1154 0.0842 -0.0046 42816TIP3 OH293552 0.494 9.388 11.507 -0.4639 -0.0890 -0.4632 42816TIP3 H193553 0.468 9.297 11.524 -0.8853 -0.4021 -2.6036 42816TIP3 H293554 0.590 9.385 11.507 -0.4716 -0.8178 -1.8353 42817TIP3 OH293555 2.464 8.412 4.492 0.2710 0.0447 0.3060 42817TIP3 H193556 2.542 8.385 4.541 0.3728 -1.4798 -0.6346 42817TIP3 H293557 2.405 8.337 4.498 -0.2912 0.3875 -0.6958 42818TIP3 OH293558 7.673 7.991 1.193 0.3179 -0.1194 -0.2012 42818TIP3 H193559 7.698 8.017 1.104 -0.3912 0.6818 -0.1696 42818TIP3 H293560 7.755 7.995 1.243 0.4963 0.5599 -0.5446 42819TIP3 OH293561 1.386 2.945 11.606 -0.3256 0.1709 -0.1107 42819TIP3 H193562 1.300 2.973 11.576 0.8980 1.0632 -3.1637 42819TIP3 H293563 1.423 3.023 11.650 -0.8406 -0.0491 0.7334 42820TIP3 OH293564 4.714 11.408 12.539 -0.8399 -0.0485 0.7769 42820TIP3 H193565 4.704 11.394 12.633 -1.2909 2.2064 1.1121 42820TIP3 H293566 4.809 11.403 12.524 -0.7853 -0.6211 1.3124 42821TIP3 OH293567 0.530 7.880 2.459 0.2657 0.7229 0.6384 42821TIP3 H193568 0.517 7.953 2.399 -3.4073 0.7086 1.1319 42821TIP3 H293569 0.596 7.910 2.521 -0.6469 3.4102 0.4233 42822TIP3 OH293570 4.524 10.661 11.229 -0.0118 0.0664 0.1693 42822TIP3 H193571 4.593 10.688 11.289 -0.6355 -2.3428 2.1143 42822TIP3 H293572 4.568 10.604 11.166 0.3230 1.1982 -0.6523 42823TIP3 OH293573 1.990 8.944 8.791 -0.2419 0.0882 0.0124 42823TIP3 H193574 2.043 8.868 8.767 0.3045 0.9364 -1.6302 42823TIP3 H293575 2.051 9.018 8.787 -1.0735 0.7965 0.2093 42824TIP3 OH293576 0.424 11.752 0.361 -0.2839 -0.1488 -0.6859 42824TIP3 H193577 0.407 11.781 0.271 -1.9525 1.0699 -0.0403 42824TIP3 H293578 0.379 11.817 0.415 1.2747 -0.4777 1.0656 42825TIP3 OH293579 11.829 6.065 9.300 -0.2896 0.0556 -0.1888 42825TIP3 H193580 11.827 5.972 9.321 -1.3906 0.3786 1.3388 42825TIP3 H293581 11.848 6.108 9.384 -0.0581 1.2304 -0.8150 42826TIP3 OH293582 0.467 2.173 4.817 -0.0475 0.3331 0.0105 42826TIP3 H193583 0.502 2.120 4.746 0.4566 -0.7715 1.0619 42826TIP3 H293584 0.394 2.122 4.852 -0.3359 0.8997 0.2648 42827TIP3 OH293585 4.429 1.219 0.108 -0.5053 -0.1889 0.4122 42827TIP3 H193586 4.469 1.134 0.091 1.4978 0.7417 0.1837 42827TIP3 H293587 4.355 1.223 0.047 -1.4283 -2.2312 1.2909 42828TIP3 OH293588 2.583 9.947 9.481 0.2772 0.0328 0.2023 42828TIP3 H193589 2.558 9.911 9.395 0.6449 0.3387 -0.0389 42828TIP3 H293590 2.599 10.040 9.464 -0.1374 0.2018 0.7114 42829TIP3 OH293591 12.244 1.410 0.278 -0.2940 -0.4908 0.1837 42829TIP3 H193592 0.026 1.421 0.194 1.4485 -1.2085 0.9483 42829TIP3 H293593 12.244 1.315 0.293 0.0834 -0.3256 1.3133 42830TIP3 OH293594 8.981 9.462 9.450 -0.2907 0.5655 0.1016 42830TIP3 H193595 8.981 9.492 9.541 2.4205 -0.6388 0.5906 42830TIP3 H293596 9.062 9.413 9.441 -0.8150 0.0624 -2.8141 42831TIP3 OH293597 12.146 11.751 10.898 -0.1432 0.5522 0.5424 42831TIP3 H193598 12.236 11.781 10.884 -0.3654 1.9457 1.8752 42831TIP3 H293599 12.155 11.672 10.951 0.3259 -0.0931 -0.4635 42832TIP3 OH293600 1.009 10.305 14.033 -0.0366 0.4237 0.1494 42832TIP3 H193601 1.054 10.268 14.110 0.0302 0.4737 0.1354 42832TIP3 H293602 0.919 10.318 14.062 0.5183 2.8611 1.0706 42833TIP3 OH293603 10.236 1.726 11.856 -0.3293 0.0789 0.5697 42833TIP3 H193604 10.259 1.811 11.892 1.5283 0.5840 -1.6112 42833TIP3 H293605 10.250 1.665 11.928 2.2813 1.1455 1.0643 42834TIP3 OH293606 10.362 2.383 2.166 0.4019 0.5958 -0.5555 42834TIP3 H193607 10.453 2.354 2.169 0.5209 1.0397 1.6732 42834TIP3 H293608 10.311 2.302 2.154 1.0284 0.2970 -1.3100 42835TIP3 OH293609 0.268 11.304 5.045 -0.4158 -0.1140 -0.2227 42835TIP3 H193610 0.179 11.268 5.038 0.2021 -1.7416 -0.2755 42835TIP3 H293611 0.325 11.227 5.039 0.9845 0.8376 0.3765 42836TIP3 OH293612 5.374 8.337 3.249 0.4100 -0.1124 -0.2877 42836TIP3 H193613 5.414 8.389 3.179 -1.0976 1.4363 -0.0779 42836TIP3 H293614 5.444 8.324 3.312 1.1311 0.7204 -0.8911 42837TIP3 OH293615 8.645 3.457 12.167 0.1238 -0.1605 -0.0767 42837TIP3 H193616 8.661 3.477 12.075 1.7577 1.1522 0.4531 42837TIP3 H293617 8.723 3.411 12.196 0.1807 0.5472 0.9534 42838TIP3 OH293618 9.961 3.608 13.157 0.7595 -0.7523 0.0069 42838TIP3 H193619 9.951 3.601 13.252 0.2130 3.1857 0.4204 42838TIP3 H293620 10.048 3.647 13.145 -0.3272 1.5939 -0.7944 42839TIP3 OH293621 11.096 11.613 3.330 0.1468 0.8730 0.1550 42839TIP3 H193622 11.056 11.625 3.244 1.3487 -2.0249 -0.9496 42839TIP3 H293623 11.033 11.651 3.391 -2.1762 0.4502 -1.8120 42840TIP3 OH293624 2.401 9.549 11.131 -0.4303 -0.7420 -0.0025 42840TIP3 H193625 2.362 9.579 11.213 -1.1424 -0.5141 -0.4130 42840TIP3 H293626 2.333 9.564 11.065 -0.2395 -1.8517 -0.4762 42841TIP3 OH293627 0.249 6.421 12.089 0.1594 -0.0051 -0.0743 42841TIP3 H193628 0.322 6.475 12.059 -0.9526 1.1715 -0.7531 42841TIP3 H293629 0.178 6.440 12.028 -0.3232 -2.1861 -0.2804 42842TIP3 OH293630 4.644 6.944 11.533 0.2556 0.2375 -0.1821 42842TIP3 H193631 4.722 6.957 11.479 0.7557 -0.7588 0.2841 42842TIP3 H293632 4.590 7.021 11.516 -0.6282 -0.9647 -3.8254 42843TIP3 OH293633 3.282 0.905 12.864 0.2925 -0.9084 0.3649 42843TIP3 H193634 3.352 0.906 12.799 2.0257 -0.1500 2.1724 42843TIP3 H293635 3.234 0.987 12.849 -0.5594 -1.6173 -1.1400 42844TIP3 OH293636 0.773 3.736 2.862 -0.3290 -0.2939 -0.1833 42844TIP3 H193637 0.787 3.824 2.828 1.3630 -0.7277 -0.7249 42844TIP3 H293638 0.679 3.721 2.853 -0.4131 0.8636 -1.5393 42845TIP3 OH293639 7.708 0.333 10.363 0.2860 0.7509 -0.4379 42845TIP3 H193640 7.700 0.420 10.323 0.1403 1.3908 0.9428 42845TIP3 H293641 7.790 0.337 10.413 -0.0047 0.2882 0.0811 42846TIP3 OH293642 5.277 10.000 11.978 -0.5635 -0.0351 -0.0059 42846TIP3 H193643 5.236 9.914 11.990 -0.2336 -0.1594 0.2514 42846TIP3 H293644 5.334 10.010 12.054 -0.6130 0.4208 -0.0267 42847TIP3 OH293645 0.935 8.457 4.444 -0.1103 0.3735 -0.2608 42847TIP3 H193646 0.924 8.363 4.457 -1.0155 0.3830 -0.8594 42847TIP3 H293647 0.857 8.484 4.395 0.5540 1.2847 -0.8469 42848TIP3 OH293648 4.831 0.372 13.126 0.2296 -0.2918 0.2582 42848TIP3 H193649 4.770 0.340 13.193 0.6971 0.0385 0.8465 42848TIP3 H293650 4.871 0.292 13.091 -0.9638 -0.5599 -0.5644 42849TIP3 OH293651 2.977 6.536 11.774 0.3051 0.2371 0.2409 42849TIP3 H193652 3.057 6.485 11.784 0.5687 0.7940 1.1494 42849TIP3 H293653 2.956 6.531 11.681 0.7960 -0.8034 0.1783 42850TIP3 OH293654 6.026 7.054 3.367 0.3623 -0.3470 0.2633 42850TIP3 H193655 6.066 6.977 3.408 0.7110 -0.7949 -0.8559 42850TIP3 H293656 6.017 7.029 3.275 -1.5339 0.1567 0.2737 42851TIP3 OH293657 0.805 10.827 4.401 -0.4575 0.1134 0.1950 42851TIP3 H193658 0.757 10.910 4.401 -0.1390 0.3113 -0.8063 42851TIP3 H293659 0.896 10.851 4.388 -0.3406 -0.3741 0.0654 42852TIP3 OH293660 6.604 10.737 4.120 -0.5325 0.5299 -0.6482 42852TIP3 H193661 6.581 10.648 4.146 -0.4510 -0.3521 -3.2299 42852TIP3 H293662 6.699 10.735 4.109 -0.7953 -0.0975 -3.7240 42853TIP3 OH293663 4.155 4.205 11.428 -0.2085 -0.5744 0.5562 42853TIP3 H193664 4.216 4.249 11.369 2.5371 -3.9544 0.5850 42853TIP3 H293665 4.102 4.276 11.464 0.9723 2.1282 -2.5447 42854TIP3 OH293666 4.122 8.018 11.175 0.4212 0.0873 0.6228 42854TIP3 H193667 4.127 7.946 11.237 -0.3153 -1.2938 -0.8358 42854TIP3 H293668 4.147 7.979 11.091 0.5741 1.6785 -0.1019 42855TIP3 OH293669 7.661 9.444 3.077 0.0634 -0.0400 0.4878 42855TIP3 H193670 7.624 9.407 2.997 -1.2674 1.3389 0.4086 42855TIP3 H293671 7.712 9.519 3.048 -1.2318 1.0691 0.9474 42856TIP3 OH293672 5.795 9.891 11.916 0.1802 0.2824 -0.3306 42856TIP3 H193673 5.884 9.918 11.941 0.0968 -0.2554 0.6135 42856TIP3 H293674 5.749 9.972 11.897 1.2056 0.5059 -2.0258 42857TIP3 OH293675 1.857 7.795 9.789 -0.4856 -0.2352 0.4170 42857TIP3 H193676 1.867 7.838 9.704 0.0744 -0.0724 0.5649 42857TIP3 H293677 1.763 7.800 9.808 -0.8197 -1.3842 -0.7795 42858TIP3 OH293678 0.671 10.716 2.780 0.0489 -0.3714 0.3167 42858TIP3 H193679 0.709 10.776 2.716 -0.2224 0.2817 0.7592 42858TIP3 H293680 0.747 10.680 2.826 0.2150 -0.3990 0.0250 42859TIP3 OH293681 3.325 2.866 9.260 -0.3348 -0.1920 -0.7146 42859TIP3 H193682 3.401 2.818 9.226 2.1275 2.5968 0.3514 42859TIP3 H293683 3.298 2.923 9.188 -0.1821 0.1160 -0.5349 42860TIP3 OH293684 10.752 9.102 5.043 0.0841 0.1837 -0.2056 42860TIP3 H193685 10.719 9.144 5.122 0.1819 0.1123 -0.1269 42860TIP3 H293686 10.847 9.106 5.052 0.1002 0.5155 -0.4984 42861TIP3 OH293687 8.414 5.701 9.276 0.0900 0.1393 -0.4041 42861TIP3 H193688 8.449 5.621 9.316 -0.5138 0.4057 0.6994 42861TIP3 H293689 8.442 5.771 9.334 0.8792 0.7905 -1.5252 42862TIP3 OH293690 2.294 9.822 0.271 0.2954 -0.5686 0.3395 42862TIP3 H193691 2.256 9.889 0.327 0.5073 -1.3732 1.4716 42862TIP3 H293692 2.307 9.747 0.328 1.7946 -0.9578 -0.4516 42863TIP3 OH293693 2.522 9.175 3.132 0.2308 -0.4066 -0.2218 42863TIP3 H193694 2.466 9.184 3.209 -0.7844 -0.4440 -0.9299 42863TIP3 H293695 2.502 9.087 3.098 0.0428 -0.0810 -0.9849 42864TIP3 OH293696 5.687 2.450 4.221 -0.3415 -0.4049 0.3807 42864TIP3 H193697 5.630 2.511 4.174 -0.0379 -0.3191 0.1174 42864TIP3 H293698 5.694 2.374 4.163 -1.3582 -1.0312 1.0583 42865TIP3 OH293699 3.082 6.533 10.663 -0.3815 -0.0453 0.3886 42865TIP3 H193700 3.156 6.542 10.602 -1.4630 -0.4971 -1.0491 42865TIP3 H293701 3.091 6.607 10.723 -0.3110 1.5396 -1.4738 42866TIP3 OH293702 5.965 5.917 0.414 -0.3053 0.1117 -0.6984 42866TIP3 H193703 5.916 5.920 0.496 -1.5905 0.3940 -1.4520 42866TIP3 H293704 5.976 6.009 0.390 1.9937 0.1390 0.2287 42867TIP3 OH293705 8.492 3.927 11.536 0.0542 -0.0453 0.1753 42867TIP3 H193706 8.460 4.017 11.545 0.7530 0.0462 2.6375 42867TIP3 H293707 8.586 3.934 11.556 -0.1006 -1.4385 1.5714 42868TIP3 OH293708 2.441 4.009 4.479 -0.0633 -0.5195 -0.2900 42868TIP3 H193709 2.467 3.924 4.516 -0.1362 -0.4487 -0.0760 42868TIP3 H293710 2.523 4.050 4.453 -0.0886 -1.0987 -1.3747 42869TIP3 OH293711 5.463 11.263 2.003 0.1133 0.2878 0.2749 42869TIP3 H193712 5.517 11.300 2.073 -1.1729 0.4541 1.2068 42869TIP3 H293713 5.525 11.216 1.948 0.8940 -2.0626 2.9253 42870TIP3 OH293714 7.947 10.567 9.468 -0.6036 -0.1600 0.1655 42870TIP3 H193715 7.984 10.529 9.548 -0.2630 0.3985 0.2780 42870TIP3 H293716 8.020 10.611 9.426 -1.5145 2.9250 1.5359 42871TIP3 OH293717 3.392 11.493 14.135 -0.1730 0.2242 -0.0917 42871TIP3 H193718 3.418 11.402 14.148 0.0186 -0.0962 -2.3666 42871TIP3 H293719 3.402 11.533 14.222 2.4958 -1.2307 0.3876 42872TIP3 OH293720 3.318 9.847 9.122 0.0846 0.0491 -0.1403 42872TIP3 H193721 3.349 9.760 9.144 -2.8503 -1.2410 -0.5906 42872TIP3 H293722 3.334 9.856 9.028 -1.0782 -0.7575 -0.4446 42873TIP3 OH293723 0.507 1.090 12.033 0.1168 0.2926 -0.3234 42873TIP3 H193724 0.600 1.090 12.008 1.1728 -2.3582 2.7661 42873TIP3 H293725 0.500 1.159 12.099 -0.1679 0.7126 -0.7993 42874TIP3 OH293726 9.383 11.448 10.027 0.4587 -0.1324 0.5133 42874TIP3 H193727 9.348 11.487 10.107 -0.3451 -1.2217 0.7209 42874TIP3 H293728 9.311 11.393 9.994 1.1768 -0.5938 -0.3272 42875TIP3 OH293729 5.994 5.738 1.164 -0.3159 0.1663 0.3969 42875TIP3 H193730 5.938 5.726 1.240 -1.5918 1.7619 -0.2445 42875TIP3 H293731 5.955 5.811 1.116 2.1376 1.1509 -0.2616 42876TIP3 OH293732 2.547 11.724 1.147 0.1617 0.1203 0.0688 42876TIP3 H193733 2.488 11.693 1.216 1.4475 0.2729 1.2937 42876TIP3 H293734 2.519 11.678 1.068 -0.7197 -0.8202 0.9082 42877TIP3 OH293735 9.498 4.982 11.060 0.4305 0.3094 0.1794 42877TIP3 H193736 9.544 4.913 11.012 -1.7525 -1.0485 -0.1575 42877TIP3 H293737 9.437 4.934 11.117 -1.4370 1.9461 -0.3363 42878TIP3 OH293738 1.650 0.142 11.507 0.1943 0.1761 -0.1334 42878TIP3 H193739 1.732 0.150 11.459 1.1575 -1.4876 1.1305 42878TIP3 H293740 1.663 0.066 11.564 -1.2027 1.5364 2.1213 42879TIP3 OH293741 5.057 7.601 4.534 0.6930 0.1807 0.1105 42879TIP3 H193742 5.040 7.557 4.617 2.6512 0.3936 0.6829 42879TIP3 H293743 5.036 7.693 4.550 -0.6418 -0.0473 -0.2091 42880TIP3 OH293744 11.243 8.456 13.464 0.1011 -0.3930 -0.1152 42880TIP3 H193745 11.334 8.427 13.458 -0.2319 -1.6979 0.7511 42880TIP3 H293746 11.234 8.492 13.552 -0.6772 -2.0686 0.5389 42881TIP3 OH293747 8.706 3.488 3.971 0.2645 0.5106 -0.2437 42881TIP3 H193748 8.769 3.496 3.900 0.3384 -0.1290 -0.2619 42881TIP3 H293749 8.641 3.426 3.939 0.3686 0.1147 0.2871 42882TIP3 OH293750 11.351 8.311 0.200 -0.2711 0.0703 -0.0440 42882TIP3 H193751 11.302 8.245 0.152 -0.0091 0.5999 -1.0729 42882TIP3 H293752 11.294 8.388 0.201 -0.5064 -0.1031 0.9986 42883TIP3 OH293753 4.954 11.467 10.410 0.2316 -0.5332 -0.3162 42883TIP3 H193754 4.981 11.542 10.463 -1.1194 0.9533 -1.6258 42883TIP3 H293755 5.016 11.397 10.434 1.8703 1.1328 0.5528 42884TIP3 OH293756 6.190 3.964 12.331 0.0517 -0.0158 0.1147 42884TIP3 H193757 6.110 3.997 12.292 0.7962 -0.1570 -1.6203 42884TIP3 H293758 6.185 3.869 12.319 0.7840 0.0297 -0.6953 42885TIP3 OH293759 7.182 5.834 11.354 -0.0820 0.1818 0.1669 42885TIP3 H193760 7.260 5.797 11.313 -0.8414 -2.9368 1.2806 42885TIP3 H293761 7.110 5.808 11.297 -0.7338 -0.8684 1.4099 42886TIP3 OH293762 0.372 4.882 4.950 -0.1235 -0.2649 -0.3334 42886TIP3 H193763 0.420 4.965 4.947 -0.1181 -0.2647 -0.2543 42886TIP3 H293764 0.395 4.845 5.035 0.3110 -0.6079 -0.5962 42887TIP3 OH293765 10.135 5.310 1.481 -0.0979 -0.6272 -0.4264 42887TIP3 H193766 10.043 5.331 1.469 0.0692 -0.8026 -2.2751 42887TIP3 H293767 10.142 5.217 1.459 0.8357 -0.1257 -2.4909 42888TIP3 OH293768 11.023 5.613 9.345 -0.1315 0.2367 -0.6104 42888TIP3 H193769 11.017 5.583 9.254 0.0888 -0.1195 -0.5108 42888TIP3 H293770 10.950 5.673 9.356 -1.4743 -1.3812 -0.3960 42889TIP3 OH293771 5.597 5.193 3.204 0.2619 0.4160 -0.0038 42889TIP3 H193772 5.652 5.186 3.282 -1.1876 1.3709 1.1472 42889TIP3 H293773 5.619 5.115 3.152 1.9296 0.2492 0.8874 42890TIP3 OH293774 0.579 11.839 4.002 -0.2474 0.6469 -0.5364 42890TIP3 H193775 0.562 11.920 3.955 1.1328 0.7789 -0.8681 42890TIP3 H293776 0.616 11.780 3.935 1.2956 0.6769 0.2508 42891TIP3 OH293777 10.775 1.328 5.651 -0.5200 -0.7906 -0.2528 42891TIP3 H193778 10.794 1.258 5.714 -0.2986 -0.2598 0.2798 42891TIP3 H293779 10.725 1.285 5.582 -0.1981 -1.5230 -0.0386 42892TIP3 OH293780 10.256 8.104 2.761 -0.5625 -0.4938 -0.3540 42892TIP3 H193781 10.332 8.048 2.780 1.4273 1.8754 -0.8928 42892TIP3 H293782 10.202 8.098 2.840 0.3974 -1.8652 0.2399 42893TIP3 OH293783 4.424 2.222 1.770 0.1555 -0.5056 0.5052 42893TIP3 H193784 4.489 2.193 1.707 2.7619 2.4518 1.5522 42893TIP3 H293785 4.447 2.176 1.851 1.8116 1.3144 1.1571 42894TIP3 OH293786 9.263 3.062 3.497 -0.4262 0.1513 0.4568 42894TIP3 H193787 9.337 3.022 3.452 0.1655 -1.0199 2.3659 42894TIP3 H293788 9.212 2.989 3.531 -2.1211 0.9538 -0.2321 42895TIP3 OH293789 2.816 0.728 13.226 -0.4180 0.0806 0.2832 42895TIP3 H193790 2.721 0.724 13.219 -0.4590 -0.0661 0.8620 42895TIP3 H293791 2.843 0.785 13.154 -0.8902 -0.3359 -0.2306 42896TIP3 OH293792 6.453 1.251 5.761 -0.0928 -0.2872 -0.0512 42896TIP3 H193793 6.453 1.266 5.667 -0.2914 -0.9028 -0.1524 42896TIP3 H293794 6.515 1.179 5.774 1.1549 0.8209 0.4696 42897TIP3 OH293795 8.641 4.632 4.604 -0.3041 0.1162 -0.5762 42897TIP3 H193796 8.736 4.623 4.608 -0.3355 -1.2269 -1.9144 42897TIP3 H293797 8.607 4.553 4.646 -0.8658 0.9419 0.5764 42898TIP3 OH293798 7.247 1.236 0.689 -0.4547 0.3138 -0.0733 42898TIP3 H193799 7.181 1.174 0.722 -3.1019 1.8420 -2.1041 42898TIP3 H293800 7.303 1.252 0.765 -4.2107 1.1652 2.8763 42899TIP3 OH293801 3.905 11.411 2.799 0.7296 -0.1589 -0.6378 42899TIP3 H193802 3.850 11.358 2.742 0.0301 -0.7549 0.5600 42899TIP3 H293803 3.890 11.501 2.770 -2.2017 -0.1086 0.6871 42900TIP3 OH293804 10.283 0.952 3.644 0.0564 0.4703 0.2339 42900TIP3 H193805 10.273 1.011 3.718 0.9989 0.7546 0.1470 42900TIP3 H293806 10.366 0.977 3.604 0.9666 -1.5357 0.7621 42901TIP3 OH293807 11.138 9.280 11.397 -0.0197 0.1951 -0.5444 42901TIP3 H193808 11.147 9.206 11.458 0.3789 0.6009 -0.1000 42901TIP3 H293809 11.139 9.240 11.310 0.4890 -0.3001 -0.3169 42902TIP3 OH293810 2.437 10.663 10.199 0.1126 -0.0457 0.4926 42902TIP3 H193811 2.488 10.663 10.279 0.1346 0.8021 0.4904 42902TIP3 H293812 2.477 10.732 10.145 1.1222 -1.6489 -0.9234 42903TIP3 OH293813 9.568 3.783 13.209 -0.6203 -0.6939 0.2414 42903TIP3 H193814 9.563 3.692 13.179 -0.4699 -0.5266 -0.3085 42903TIP3 H293815 9.601 3.778 13.298 -0.1016 -1.1539 0.0303 42904TIP3 OH293816 11.054 0.488 3.125 0.2420 -0.8530 -0.0956 42904TIP3 H193817 11.037 0.548 3.052 1.5931 0.3377 0.5145 42904TIP3 H293818 11.131 0.439 3.098 0.9361 -0.1865 0.6368 42905TIP3 OH293819 11.304 8.407 2.021 0.2168 0.2509 -0.1126 42905TIP3 H193820 11.254 8.469 2.073 0.2354 -1.4949 2.1580 42905TIP3 H293821 11.244 8.334 2.007 1.8931 -1.9404 2.7619 42906TIP3 OH293822 2.392 12.225 2.141 0.6428 0.3264 0.3902 42906TIP3 H193823 2.358 0.049 2.171 1.8130 0.2153 2.1536 42906TIP3 H293824 2.418 12.180 2.221 3.5141 -0.1959 -0.7404 42907TIP3 OH293825 7.920 8.862 1.263 0.2988 0.3588 0.3346 42907TIP3 H193826 7.912 8.860 1.359 0.7696 1.0276 0.3997 42907TIP3 H293827 7.899 8.774 1.235 0.2000 0.1433 1.0678 42908TIP3 OH293828 1.378 8.912 3.570 -0.0280 0.2271 -0.0094 42908TIP3 H193829 1.474 8.913 3.581 -0.2093 1.3761 1.8612 42908TIP3 H293830 1.344 8.940 3.655 -2.1063 -1.7648 -0.0900 42909TIP3 OH293831 2.642 3.687 1.390 0.0505 0.6605 -0.2055 42909TIP3 H193832 2.660 3.598 1.420 -0.6335 0.3499 -0.6972 42909TIP3 H293833 2.549 3.701 1.409 0.3340 1.5787 0.6351 42910TIP3 OH293834 7.867 5.767 9.977 -0.0482 -0.6902 -0.0149 42910TIP3 H193835 7.869 5.736 10.067 0.7182 -0.0781 0.1899 42910TIP3 H293836 7.956 5.754 9.945 -0.3946 -1.2290 -0.8070 42911TIP3 OH293837 7.180 8.013 10.768 0.0786 -0.3803 0.1436 42911TIP3 H193838 7.217 8.021 10.856 -1.9305 -0.9522 1.1094 42911TIP3 H293839 7.218 8.086 10.719 1.2006 -0.0220 1.4912 42912TIP3 OH293840 2.060 4.274 4.782 0.2698 -0.1591 -0.3372 42912TIP3 H193841 1.988 4.251 4.723 0.2280 -2.0943 0.3850 42912TIP3 H293842 2.098 4.353 4.744 -2.9969 1.7519 -0.0387 42913TIP3 OH293843 2.437 3.117 11.970 0.5705 0.6677 0.0726 42913TIP3 H193844 2.366 3.180 11.979 0.5456 0.8107 -0.9920 42913TIP3 H293845 2.472 3.132 11.882 1.8308 0.5065 0.5176 42914TIP3 OH293846 10.673 5.991 3.817 -0.6158 0.1739 -0.0542 42914TIP3 H193847 10.743 6.053 3.835 -0.2386 0.1097 -1.2522 42914TIP3 H293848 10.640 5.966 3.904 -0.6168 1.8472 0.4516 42915TIP3 OH293849 2.548 3.339 13.466 0.3538 -0.3165 0.3063 42915TIP3 H193850 2.591 3.306 13.387 0.7848 -1.2917 0.9265 42915TIP3 H293851 2.557 3.434 13.460 1.0808 -0.4137 -0.4303 42916TIP3 OH293852 6.531 3.187 13.057 0.2282 -0.5264 -0.5012 42916TIP3 H193853 6.584 3.254 13.014 0.5325 -0.1386 0.4564 42916TIP3 H293854 6.515 3.222 13.145 -1.9662 -0.4364 -0.8815 42917TIP3 OH293855 3.677 10.054 4.805 -0.2455 0.6189 0.0379 42917TIP3 H193856 3.620 10.097 4.740 -0.4014 -0.1635 -0.3488 42917TIP3 H293857 3.704 10.126 4.863 -0.7377 1.1948 -0.4231 42918TIP3 OH293858 0.063 8.807 12.063 -0.2008 -0.2134 -0.1004 42918TIP3 H193859 12.247 8.852 12.029 -0.6705 -0.6179 0.4314 42918TIP3 H293860 0.093 8.862 12.136 -1.0591 -0.9953 0.8636 42919TIP3 OH293861 7.947 9.166 1.948 -0.2549 -0.1736 0.1044 42919TIP3 H193862 7.942 9.198 1.858 -0.9938 0.6807 0.4421 42919TIP3 H293863 7.975 9.242 1.999 -1.7847 -0.0980 0.8776 42920TIP3 OH293864 5.083 0.928 0.350 0.5227 -0.0030 0.1820 42920TIP3 H193865 5.154 0.940 0.412 -0.5298 0.6021 1.3053 42920TIP3 H293866 5.009 0.974 0.388 0.3941 2.3550 -2.5644 42921TIP3 OH293867 5.612 0.746 0.946 -0.6396 0.2122 -0.0477 42921TIP3 H193868 5.542 0.685 0.925 -0.4202 -0.3871 0.9116 42921TIP3 H293869 5.618 0.803 0.869 0.8609 -2.5210 -2.1253 42922TIP3 OH293870 7.841 9.385 13.396 0.2328 -0.4713 0.3041 42922TIP3 H193871 7.853 9.472 13.435 2.8223 -0.3665 -0.5602 42922TIP3 H293872 7.773 9.398 13.330 -1.3336 0.2441 1.9748 42923TIP3 OH293873 9.668 12.209 13.868 -0.3575 0.2244 0.3468 42923TIP3 H193874 9.681 12.149 13.942 2.0852 1.1793 0.8002 42923TIP3 H293875 9.692 12.158 13.791 1.3863 0.4495 0.6986 42924TIP3 OH293876 6.180 5.053 9.792 -0.9700 0.1322 0.0972 42924TIP3 H193877 6.259 5.069 9.845 -1.2660 1.5239 0.1521 42924TIP3 H293878 6.182 4.959 9.775 -0.5907 -0.2894 2.1411 42925TIP3 OH293879 9.315 6.525 2.822 0.5642 -0.0295 0.3820 42925TIP3 H193880 9.296 6.433 2.801 0.7607 -0.2079 0.9678 42925TIP3 H293881 9.247 6.574 2.776 -0.6143 -0.5878 1.4592 42926TIP3 OH293882 9.697 1.131 4.718 -0.1614 -0.5588 -0.0138 42926TIP3 H193883 9.608 1.161 4.736 -0.4056 -1.0350 -0.3790 42926TIP3 H293884 9.695 1.037 4.737 0.2068 -0.6105 -0.2104 42927TIP3 OH293885 7.866 0.124 9.600 0.0386 0.1662 0.1555 42927TIP3 H193886 7.836 0.065 9.532 -1.3102 0.1271 0.7465 42927TIP3 H293887 7.878 0.208 9.556 3.1582 -0.7427 -0.9513 42928TIP3 OH293888 4.071 8.483 4.390 0.2695 0.2411 -0.3333 42928TIP3 H193889 3.983 8.519 4.396 0.2475 0.2669 -0.7767 42928TIP3 H293890 4.120 8.548 4.340 1.1395 1.3249 1.7823 42929TIP3 OH293891 7.704 3.626 1.439 -0.2250 0.7243 -0.6682 42929TIP3 H193892 7.793 3.591 1.432 -0.1964 0.6404 0.0575 42929TIP3 H293893 7.715 3.720 1.449 -0.3062 0.9962 -2.7224 42930TIP3 OH293894 9.023 5.015 2.015 -0.2176 0.4051 -0.0544 42930TIP3 H193895 9.086 4.943 2.005 -0.0281 0.5995 -0.2654 42930TIP3 H293896 8.938 4.971 2.018 -0.4900 0.3336 -3.8631 42931TIP3 OH293897 11.525 5.614 4.154 -0.1816 0.3795 -0.0225 42931TIP3 H193898 11.593 5.560 4.194 -1.2904 -0.1463 1.2176 42931TIP3 H293899 11.500 5.566 4.075 -1.0683 -0.8900 1.0032 42932TIP3 OH293900 4.191 7.938 2.404 -0.7772 0.5661 0.5359 42932TIP3 H193901 4.271 7.886 2.411 -1.0231 -0.0104 -0.6695 42932TIP3 H293902 4.205 7.993 2.327 -1.0575 1.3575 1.0344 42933TIP3 OH293903 5.573 1.792 10.677 -0.0121 -0.4696 -0.4089 42933TIP3 H193904 5.664 1.764 10.686 0.0898 0.4733 2.7463 42933TIP3 H293905 5.524 1.734 10.736 -1.5370 -1.0273 -2.1111 42934TIP3 OH293906 3.887 4.121 1.249 0.0378 -0.3088 -0.0674 42934TIP3 H193907 3.962 4.142 1.194 -0.8738 1.0440 -0.8318 42934TIP3 H293908 3.902 4.170 1.330 -1.7819 3.0894 -1.6165 42935TIP3 OH293909 9.804 9.515 11.441 -0.6073 0.1383 -0.1689 42935TIP3 H193910 9.738 9.582 11.462 -1.4554 -1.2429 2.0198 42935TIP3 H293911 9.888 9.560 11.449 -1.1847 1.1225 0.6454 42936TIP3 OH293912 7.974 12.143 13.275 0.2734 -0.5298 -0.1253 42936TIP3 H193913 7.930 12.161 13.192 -0.7165 -0.6692 0.3537 42936TIP3 H293914 8.064 12.172 13.261 -0.7114 3.0372 -0.0575 42937TIP3 OH293915 5.297 11.833 8.973 -0.0021 0.3803 -0.1636 42937TIP3 H193916 5.241 11.890 9.025 -0.3964 -1.7126 1.8510 42937TIP3 H293917 5.383 11.839 9.014 -0.7131 -2.6866 2.1432 42938TIP3 OH293918 6.688 6.858 1.173 0.6745 0.3312 0.3252 42938TIP3 H193919 6.635 6.933 1.203 -1.3893 -1.0305 0.3171 42938TIP3 H293920 6.668 6.850 1.080 0.3758 -0.5853 0.4576 42939TIP3 OH293921 7.470 3.219 12.451 -0.0347 0.0864 0.2044 42939TIP3 H193922 7.524 3.226 12.529 -0.4461 0.3601 0.4681 42939TIP3 H293923 7.521 3.164 12.391 1.1017 1.4018 -0.0609 42940TIP3 OH293924 2.683 3.013 0.115 -0.2970 0.1888 -0.1066 42940TIP3 H193925 2.730 2.963 0.182 0.1293 -0.1934 -0.6837 42940TIP3 H293926 2.670 2.951 0.043 1.3406 1.2267 -1.3641 42941TIP3 OH293927 2.367 11.209 4.533 -0.2128 0.0267 -0.3020 42941TIP3 H193928 2.361 11.268 4.457 -1.3915 0.6969 0.2766 42941TIP3 H293929 2.276 11.188 4.554 0.1723 -2.9064 -1.1344 42942TIP3 OH293930 5.049 9.087 2.527 0.1361 -0.3056 -0.0805 42942TIP3 H193931 5.017 9.121 2.610 1.1584 -0.3984 0.3635 42942TIP3 H293932 5.128 9.138 2.509 -0.1849 -0.1350 -1.1135 42943TIP3 OH293933 9.282 11.045 13.587 -0.0312 -0.7692 0.1977 42943TIP3 H193934 9.375 11.067 13.581 -0.0396 0.1754 2.4869 42943TIP3 H293935 9.273 10.962 13.540 1.6902 -0.2240 -1.1805 42944TIP3 OH293936 4.647 12.135 1.359 0.0890 0.0814 -0.2714 42944TIP3 H193937 4.677 12.221 1.387 -1.0697 0.8040 -1.1475 42944TIP3 H293938 4.555 12.148 1.337 0.3346 -0.9602 -2.0988 42945TIP3 OH293939 10.112 8.136 0.474 -0.1483 -0.3090 0.2895 42945TIP3 H193940 10.122 8.069 0.541 1.2439 0.7244 1.1559 42945TIP3 H293941 10.130 8.218 0.519 -0.9421 0.5896 -0.9528 42946TIP3 OH293942 3.894 9.360 13.959 0.3737 0.0058 0.3731 42946TIP3 H193943 3.832 9.383 13.890 -1.9045 -0.9067 1.9976 42946TIP3 H293944 3.906 9.440 14.009 -2.3862 -0.5666 2.1349 42947TIP3 OH293945 7.192 1.553 11.749 0.4754 -0.2827 0.1003 42947TIP3 H193946 7.239 1.471 11.733 1.4287 0.5277 -1.5316 42947TIP3 H293947 7.218 1.609 11.677 -0.3841 1.3746 1.0307 42948TIP3 OH293948 9.092 8.707 3.719 -0.1323 -0.3139 0.1806 42948TIP3 H193949 9.120 8.799 3.723 1.0324 -0.6862 1.0782 42948TIP3 H293950 9.036 8.703 3.641 0.3138 1.0132 -0.2476 42949TIP3 OH293951 0.210 8.158 1.617 0.6439 -0.5818 -0.5943 42949TIP3 H193952 0.159 8.162 1.536 -1.0047 0.9988 0.4335 42949TIP3 H293953 0.159 8.210 1.679 1.8466 -1.7697 1.4791 42950TIP3 OH293954 1.577 3.216 9.801 0.0745 -0.0890 -0.1823 42950TIP3 H193955 1.534 3.157 9.863 2.6636 -0.9905 0.8815 42950TIP3 H293956 1.615 3.158 9.735 -0.4289 0.6828 -1.1722 42951TIP3 OH293957 11.998 2.438 5.815 -0.2068 -0.3440 -0.4391 42951TIP3 H193958 12.070 2.385 5.848 -0.7857 -1.5633 -1.0898 42951TIP3 H293959 11.970 2.491 5.890 1.6767 0.5277 -0.3076 42952TIP3 OH293960 0.938 0.199 10.205 -0.0131 0.6586 0.0824 42952TIP3 H193961 0.917 0.216 10.113 0.7748 2.3549 0.1887 42952TIP3 H293962 0.969 0.108 10.205 -0.0008 0.6345 -1.3405 42953TIP3 OH293963 9.361 7.164 11.236 -0.4473 -0.0922 -0.2048 42953TIP3 H193964 9.453 7.145 11.218 -0.0838 0.8708 0.5019 42953TIP3 H293965 9.362 7.253 11.272 -1.5193 -0.5384 0.9955 42954TIP3 OH293966 5.739 9.341 9.203 0.3740 -0.0588 0.0136 42954TIP3 H193967 5.761 9.330 9.110 0.2428 0.4755 -0.0880 42954TIP3 H293968 5.791 9.275 9.248 -1.6124 -2.2464 -0.6822 42955TIP3 OH293969 5.645 9.165 1.685 -0.4784 0.5702 -0.1467 42955TIP3 H193970 5.681 9.215 1.612 -0.4118 -2.5285 -2.4615 42955TIP3 H293971 5.720 9.141 1.738 0.3424 -1.5058 -2.0795 42956TIP3 OH293972 6.545 6.306 10.472 0.1511 0.0461 -0.3972 42956TIP3 H193973 6.541 6.329 10.565 1.9245 -0.3409 -0.1843 42956TIP3 H293974 6.455 6.312 10.442 -0.8742 -2.1286 1.8918 42957TIP3 OH293975 1.944 4.573 10.112 0.2466 0.0497 -0.0818 42957TIP3 H193976 2.016 4.510 10.104 0.8091 0.3505 1.9166 42957TIP3 H293977 1.917 4.591 10.022 3.0424 0.3198 -0.9687 42958TIP3 OH293978 8.330 7.838 13.514 -0.1374 0.2640 -0.4564 42958TIP3 H193979 8.306 7.746 13.503 1.6623 -0.5115 1.5134 42958TIP3 H293980 8.249 7.881 13.541 -0.7790 -0.9261 -0.4223 42959TIP3 OH293981 4.530 3.452 4.076 -0.0464 -0.1978 0.0201 42959TIP3 H193982 4.583 3.418 4.004 0.3386 1.5742 -0.5892 42959TIP3 H293983 4.457 3.391 4.083 0.7052 -1.2382 -0.8702 42960TIP3 OH293984 7.568 9.655 1.425 -0.7341 0.2339 0.6971 42960TIP3 H193985 7.664 9.651 1.429 -0.6447 -0.1301 -0.9746 42960TIP3 H293986 7.540 9.565 1.446 -0.6254 -0.0002 -0.1196 42961TIP3 OH293987 0.007 7.672 10.005 0.0723 -0.4901 0.2899 42961TIP3 H193988 0.094 7.711 9.995 -0.5755 1.1173 0.6062 42961TIP3 H293989 0.023 7.590 10.052 1.2933 0.5502 1.8155 42962TIP3 OH293990 7.104 1.981 3.654 0.1102 0.1439 -0.0694 42962TIP3 H193991 7.080 2.041 3.725 -1.7452 1.2427 -1.5491 42962TIP3 H293992 7.070 2.022 3.575 -0.1034 -2.2673 -1.3216 42963TIP3 OH293993 11.585 9.380 10.131 -0.0734 -0.0128 -0.4226 42963TIP3 H193994 11.544 9.405 10.214 1.6535 0.0883 0.4428 42963TIP3 H293995 11.665 9.336 10.156 -0.2043 -1.2757 -2.0469 42964TIP3 OH293996 5.715 11.488 11.161 0.7779 -0.4522 -0.4866 42964TIP3 H193997 5.808 11.500 11.144 0.7433 1.1094 0.2053 42964TIP3 H293998 5.674 11.569 11.129 -0.1503 -0.5395 0.4169 42965TIP3 OH293999 8.919 0.919 13.990 0.7340 0.6809 -0.0454 42965TIP3 H194000 8.856 0.957 13.929 0.7547 -0.5335 -0.8564 42965TIP3 H294001 8.866 0.888 14.063 0.5732 1.1059 0.0192 42966TIP3 OH294002 2.118 6.303 11.523 -0.6006 0.3896 -0.2008 42966TIP3 H194003 2.209 6.295 11.554 -0.4129 -0.2166 -0.8665 42966TIP3 H294004 2.095 6.394 11.538 -0.7356 0.0147 2.2752 42967TIP3 OH294005 5.010 6.785 9.143 -0.3204 0.2747 0.6864 42967TIP3 H194006 4.991 6.696 9.113 -1.4447 1.0126 -0.9619 42967TIP3 H294007 5.046 6.829 9.066 0.3502 1.2169 1.5164 42968TIP3 OH294008 4.980 11.930 1.716 -0.0155 0.3094 -0.1892 42968TIP3 H194009 4.967 11.903 1.807 -1.6681 -1.8642 -0.9774 42968TIP3 H294010 4.898 11.974 1.693 0.1542 0.3224 -0.7818 42969TIP3 OH294011 1.968 8.086 1.899 0.1667 -0.2752 -0.5161 42969TIP3 H194012 1.933 8.113 1.984 -0.6582 -0.4613 -0.7855 42969TIP3 H294013 2.044 8.142 1.885 -0.7256 0.9779 -0.4590 42970TIP3 OH294014 10.112 11.384 13.355 0.5853 -0.4289 0.2726 42970TIP3 H194015 10.167 11.448 13.309 -0.7112 0.2422 -0.3981 42970TIP3 H294016 10.136 11.300 13.317 1.0821 -0.1453 -0.0627 42971TIP3 OH294017 4.070 7.229 13.251 0.4883 0.1114 0.5404 42971TIP3 H194018 4.013 7.205 13.324 0.1624 2.9497 1.3337 42971TIP3 H294019 4.148 7.266 13.293 -0.1001 2.6857 -0.4206 42972TIP3 OH294020 9.287 10.311 11.774 0.7175 -0.3388 0.4092 42972TIP3 H194021 9.269 10.404 11.782 -2.0917 -0.9382 2.2360 42972TIP3 H294022 9.223 10.280 11.709 0.0831 -1.3199 1.4685 42973TIP3 OH294023 9.906 11.267 13.504 0.6439 0.3487 -0.5507 42973TIP3 H194024 9.990 11.307 13.482 0.4656 1.2345 0.3071 42973TIP3 H294025 9.841 11.320 13.457 0.4331 0.8506 0.2969 42974TIP3 OH294026 10.382 5.187 12.126 0.5012 -0.3254 0.3164 42974TIP3 H194027 10.420 5.257 12.073 -1.3061 1.6085 1.4250 42974TIP3 H294028 10.420 5.200 12.213 -1.0291 0.3297 0.9184 42975TIP3 OH294029 12.217 3.603 9.583 -0.0498 0.0710 0.4811 42975TIP3 H194030 12.194 3.582 9.674 0.1199 0.3758 0.5946 42975TIP3 H294031 0.051 3.591 9.580 -0.1074 -0.3400 0.2358 42976TIP3 OH294032 4.868 3.682 0.922 0.3827 0.1178 -0.0390 42976TIP3 H194033 4.853 3.660 1.014 -1.3682 -1.1173 -0.5663 42976TIP3 H294034 4.817 3.762 0.908 1.7875 1.1412 0.3509 42977TIP3 OH294035 4.036 3.498 13.010 0.3848 0.3153 -0.2210 42977TIP3 H194036 4.060 3.461 13.094 -1.1561 0.1877 0.1871 42977TIP3 H294037 3.966 3.560 13.030 -1.1512 -0.8961 -1.5578 42978TIP3 OH294038 8.988 2.812 10.280 0.1338 -0.4358 0.7428 42978TIP3 H194039 8.929 2.881 10.310 1.1689 -0.0397 1.9574 42978TIP3 H294040 8.931 2.738 10.260 -0.7739 -0.1586 2.1623 42979TIP3 OH294041 9.998 3.958 12.180 0.0389 0.1796 -0.6543 42979TIP3 H194042 10.001 3.894 12.109 -1.1557 -0.4900 -0.1276 42979TIP3 H294043 10.059 3.925 12.245 0.6014 0.4216 -1.0488 42980TIP3 OH294044 1.694 7.574 2.584 -0.1419 -0.4141 0.7681 42980TIP3 H194045 1.713 7.531 2.667 -0.2343 -0.2546 0.8739 42980TIP3 H294046 1.668 7.503 2.525 -1.8791 -0.3641 1.3983 42981TIP3 OH294047 8.109 10.762 12.046 0.3500 -0.2037 -0.2044 42981TIP3 H194048 8.171 10.688 12.043 0.0111 -0.7086 2.3668 42981TIP3 H294049 8.024 10.721 12.064 0.0480 0.7328 0.6370 42982TIP3 OH294050 0.265 6.788 0.531 0.5356 0.0750 0.2465 42982TIP3 H194051 0.326 6.733 0.580 1.6840 0.9904 -0.0898 42982TIP3 H294052 0.180 6.772 0.571 0.9701 -1.3459 0.6478 42983TIP3 OH294053 11.936 4.187 13.630 -0.0560 -0.0379 -0.3171 42983TIP3 H194054 11.919 4.184 13.536 1.2686 -1.2501 -0.5558 42983TIP3 H294055 11.993 4.262 13.642 1.4286 -1.0289 -0.8285 42984TIP3 OH294056 9.779 8.259 11.696 0.7638 0.2571 0.7276 42984TIP3 H194057 9.826 8.341 11.715 -0.3434 0.6999 1.7180 42984TIP3 H294058 9.811 8.197 11.762 1.1683 0.0617 0.3500 42985TIP3 OH294059 7.702 0.490 12.765 -0.1546 0.4261 -0.2863 42985TIP3 H194060 7.724 0.398 12.779 -0.2167 0.2325 -1.3951 42985TIP3 H294061 7.664 0.493 12.677 -1.1342 1.3457 0.1436 42986TIP3 OH294062 7.950 12.061 3.837 -0.3430 0.1617 -0.3769 42986TIP3 H194063 7.938 11.977 3.793 -1.0527 0.2255 -0.3147 42986TIP3 H294064 8.031 12.051 3.886 -1.1418 -1.0058 0.7913 42987TIP3 OH294065 9.501 11.775 3.595 0.2334 0.4300 -0.3999 42987TIP3 H194066 9.426 11.827 3.568 0.6993 0.6486 -1.3160 42987TIP3 H294067 9.546 11.829 3.660 -0.9793 -0.1608 0.9890 42988TIP3 OH294068 4.360 11.934 3.176 -0.1313 0.3700 0.3588 42988TIP3 H194069 4.328 11.951 3.264 0.7800 0.5128 0.6788 42988TIP3 H294070 4.452 11.909 3.188 0.0677 0.5911 -0.5661 42989TIP3 OH294071 2.333 1.246 13.687 -0.1130 -0.6938 0.4077 42989TIP3 H194072 2.260 1.198 13.725 -0.0968 -1.2347 -0.2390 42989TIP3 H294073 2.323 1.237 13.593 -0.6699 1.4165 0.1997 42990TIP3 OH294074 6.219 4.286 1.588 -0.2997 -0.0820 0.6527 42990TIP3 H194075 6.236 4.285 1.682 0.2495 -0.4337 0.5525 42990TIP3 H294076 6.255 4.369 1.558 2.5550 -1.3735 0.2238 42991TIP3 OH294077 2.212 1.592 10.375 -0.1334 0.0995 0.0311 42991TIP3 H194078 2.167 1.508 10.386 0.3498 0.0765 2.2982 42991TIP3 H294079 2.287 1.571 10.318 0.3908 -1.2087 1.1404 42992TIP3 OH294080 11.536 4.255 13.216 0.3309 0.2818 0.1755 42992TIP3 H194081 11.559 4.207 13.137 2.4699 0.1861 0.7918 42992TIP3 H294082 11.595 4.331 13.217 -1.8108 2.0648 0.0938 42993TIP3 OH294083 8.641 11.805 11.672 0.4085 -0.0518 0.6362 42993TIP3 H194084 8.669 11.834 11.585 -3.1795 -1.0155 -1.0291 42993TIP3 H294085 8.621 11.885 11.719 -0.0914 0.4491 -0.3945 42994TIP3 OH294086 0.786 1.101 12.018 0.3177 -0.1403 0.1315 42994TIP3 H194087 0.848 1.103 11.945 -0.8476 -0.1203 -0.8911 42994TIP3 H294088 0.779 1.008 12.040 -0.7206 -0.3745 -1.0519 42995TIP3 OH294089 7.662 0.164 2.315 -0.1786 0.2015 0.0646 42995TIP3 H194090 7.654 0.071 2.337 0.4569 0.3622 1.0508 42995TIP3 H294091 7.696 0.165 2.226 -0.5713 -0.5109 -0.0969 42996TIP3 OH294092 3.613 1.200 1.694 0.2215 -0.6102 -0.1870 42996TIP3 H194093 3.627 1.109 1.668 0.5904 -0.5926 -0.0598 42996TIP3 H294094 3.636 1.203 1.787 2.3987 0.0585 -0.6717 42997TIP3 OH294095 4.152 3.839 13.311 -0.0554 -0.2397 0.3725 42997TIP3 H194096 4.182 3.825 13.222 0.9334 1.1623 0.4394 42997TIP3 H294097 4.066 3.882 13.301 0.7688 1.4235 0.0186 42998TIP3 OH294098 6.945 11.103 10.811 -0.0349 -0.1315 0.0930 42998TIP3 H194099 7.003 11.112 10.886 -0.0107 -0.6112 0.1371 42998TIP3 H294100 7.003 11.088 10.737 -0.0335 0.7863 -0.1067 42999TIP3 OH294101 2.089 1.981 1.514 0.0547 -0.0134 0.0724 42999TIP3 H194102 2.093 2.020 1.602 0.1695 -2.1674 1.0719 42999TIP3 H294103 2.105 2.055 1.455 0.7248 1.3661 1.8716 43000TIP3 OH294104 5.407 5.909 10.074 0.2047 0.3438 0.0374 43000TIP3 H194105 5.323 5.954 10.080 0.5582 1.4713 -2.1552 43000TIP3 H294106 5.398 5.832 10.129 -2.2382 0.4642 -0.1079 43001TIP3 OH294107 5.004 9.359 12.971 -0.5229 0.2722 -0.3141 43001TIP3 H194108 5.015 9.425 13.040 0.8145 0.0642 -0.3022 43001TIP3 H294109 4.994 9.410 12.891 1.0786 0.5080 -0.3837 43002TIP3 OH294110 2.445 2.658 0.587 0.1829 -0.3478 0.2445 43002TIP3 H194111 2.538 2.645 0.606 0.4601 -1.1977 -1.4961 43002TIP3 H294112 2.434 2.623 0.499 -1.9149 -0.7667 0.6322 43003TIP3 OH294113 11.105 1.720 0.575 -0.3551 -0.1773 -0.0251 43003TIP3 H194114 11.144 1.652 0.519 -1.3363 0.4461 -1.5508 43003TIP3 H294115 11.166 1.730 0.647 0.9387 -1.1088 -0.9447 43004TIP3 OH294116 6.859 0.242 1.132 0.1548 0.6142 0.3130 43004TIP3 H194117 6.875 0.316 1.073 2.3030 0.5489 0.7339 43004TIP3 H294118 6.815 0.282 1.208 0.0608 1.2117 -0.0473 43005TIP3 OH294119 5.917 5.764 2.001 -0.4081 0.1934 -0.0147 43005TIP3 H194120 5.909 5.793 1.910 1.9178 2.8300 0.4877 43005TIP3 H294121 5.840 5.801 2.045 0.0178 1.5495 -0.3665 43006TIP3 OH294122 6.395 11.672 10.458 0.1824 0.1259 -0.1148 43006TIP3 H194123 6.402 11.750 10.403 -0.6477 0.3097 0.0394 43006TIP3 H294124 6.361 11.604 10.400 -1.0108 0.4046 0.2366 43007TIP3 OH294125 0.309 3.254 5.004 -0.3444 0.0757 -0.2229 43007TIP3 H194126 0.395 3.245 4.964 -0.4554 0.5849 -0.5858 43007TIP3 H294127 0.276 3.338 4.971 0.3424 1.4983 2.4052 43008TIP3 OH294128 3.161 0.137 11.031 -0.9407 -0.0305 0.3193 43008TIP3 H194129 3.071 0.161 11.054 -0.5673 -0.1047 1.9498 43008TIP3 H294130 3.161 0.041 11.030 -0.6181 -0.0663 1.5749 43009TIP3 OH294131 3.974 4.065 13.896 -0.1216 -1.2197 0.4096 43009TIP3 H194132 3.886 4.027 13.904 0.2234 -1.7085 2.6475 43009TIP3 H294133 3.987 4.076 13.802 -2.6843 -0.8564 0.0131 43010TIP3 OH294134 1.753 12.151 1.020 0.3006 -0.0595 0.1998 43010TIP3 H194135 1.743 12.058 1.000 -0.4020 -0.0912 0.6867 43010TIP3 H294136 1.664 12.186 1.021 0.2660 0.0064 2.8593 43011TIP3 OH294137 4.594 11.291 3.765 -0.6343 -0.2048 0.1926 43011TIP3 H194138 4.644 11.220 3.725 -1.4197 0.5842 -2.3776 43011TIP3 H294139 4.503 11.261 3.762 -0.7501 0.0322 1.0969 43012TIP3 OH294140 0.462 2.196 13.991 0.4442 0.2550 0.2924 43012TIP3 H194141 0.390 2.151 14.035 0.6302 0.0680 0.4085 43012TIP3 H294142 0.437 2.288 13.990 -0.4026 0.0373 -0.8120 43013TIP3 OH294143 8.513 9.918 14.143 -0.2945 -0.0232 -0.6377 43013TIP3 H194144 8.459 9.960 14.209 -0.1588 -0.0120 -0.5356 43013TIP3 H294145 8.471 9.941 14.060 -1.5696 -1.5551 -0.4750 43014TIP3 OH294146 7.670 9.105 2.013 -0.1252 -0.1515 -0.1523 43014TIP3 H194147 7.636 9.121 1.925 -0.0163 -0.8340 -0.3261 43014TIP3 H294148 7.765 9.114 2.003 -0.1948 1.2295 0.2191 43015TIP3 OH294149 0.190 2.392 10.329 0.4882 0.5038 0.6530 43015TIP3 H194150 0.232 2.367 10.412 0.4818 -2.6051 -0.1794 43015TIP3 H294151 0.260 2.385 10.264 0.2534 1.9992 0.1975 43016TIP3 OH294152 0.296 3.153 1.483 -0.6949 -0.3205 -0.1881 43016TIP3 H194153 0.302 3.208 1.405 0.4216 -2.2669 -1.5728 43016TIP3 H294154 0.308 3.213 1.556 1.7693 1.1490 -1.6441 43017TIP3 OH294155 4.429 9.153 4.239 -0.0797 0.5436 0.2114 43017TIP3 H194156 4.468 9.193 4.161 3.3176 -0.3889 1.2732 43017TIP3 H294157 4.440 9.220 4.307 1.5915 -0.4457 0.9690 43018TIP3 OH294158 11.977 11.147 13.771 0.2452 0.0794 0.1435 43018TIP3 H194159 11.953 11.173 13.860 -0.0229 -1.3160 0.5028 43018TIP3 H294160 11.926 11.067 13.755 1.1596 -0.3246 -0.8339 43019TIP3 OH294161 3.845 3.374 12.512 -0.5528 -0.0464 -0.1848 43019TIP3 H194162 3.750 3.387 12.504 -0.5520 -0.4192 -0.8106 43019TIP3 H294163 3.865 3.305 12.450 -0.0447 -0.7870 0.7853 43020TIP3 OH294164 10.736 11.287 12.277 0.1704 0.3831 0.0659 43020TIP3 H194165 10.664 11.263 12.336 -0.3138 3.0887 0.7340 43020TIP3 H294166 10.799 11.333 12.333 4.0714 -4.3187 0.1552 43021TIP3 OH294167 11.898 6.626 1.680 -0.4371 -0.4651 0.2841 43021TIP3 H194168 11.883 6.553 1.621 -1.5789 1.3639 -1.8375 43021TIP3 H294169 11.842 6.607 1.756 -1.1821 -1.4772 -0.4886 43022TIP3 OH294170 5.161 11.153 5.185 0.0592 -0.0637 -0.3377 43022TIP3 H194171 5.227 11.121 5.124 -1.2132 -0.7428 -1.4116 43022TIP3 H294172 5.090 11.186 5.129 -1.1153 -0.6551 0.7558 43023TIP3 OH294173 9.171 3.045 0.712 0.5961 0.4862 -0.5473 43023TIP3 H194174 9.100 3.024 0.651 2.4134 -1.4727 -2.1468 43023TIP3 H294175 9.216 3.120 0.672 0.1174 1.0409 -0.0789 43024TIP3 OH294176 11.885 1.131 4.763 -0.1222 -0.4533 0.5803 43024TIP3 H194177 11.910 1.161 4.850 -0.6520 1.4200 0.1278 43024TIP3 H294178 11.815 1.067 4.778 -1.4216 1.1141 1.5128 43025TIP3 OH294179 8.306 0.335 0.585 0.1592 0.0500 -0.3522 43025TIP3 H194180 8.303 0.428 0.563 -1.4436 0.0620 -0.1942 43025TIP3 H294181 8.229 0.298 0.542 -0.1789 -0.8724 0.9915 43026TIP3 OH294182 5.803 4.538 13.764 -0.5900 -0.0225 -0.6897 43026TIP3 H194183 5.775 4.460 13.811 1.8669 -0.3952 0.2956 43026TIP3 H294184 5.893 4.519 13.737 -1.2712 0.8639 -4.1042 43027TIP3 OH294185 6.900 6.212 1.715 -0.1460 0.7246 0.9003 43027TIP3 H194186 6.879 6.142 1.653 -1.2164 -0.3793 2.4461 43027TIP3 H294187 6.993 6.229 1.701 -0.0010 -0.6209 0.1110 43028TIP3 OH294188 6.535 2.701 10.506 0.1632 0.4608 -0.1947 43028TIP3 H194189 6.578 2.639 10.448 -1.3538 -0.3537 -0.4869 43028TIP3 H294190 6.465 2.651 10.548 0.0043 1.5337 0.8878 43029TIP3 OH294191 0.244 4.709 0.446 0.2414 0.3280 0.1381 43029TIP3 H194192 0.184 4.722 0.520 0.6986 -0.4202 0.6523 43029TIP3 H294193 0.287 4.626 0.464 0.5033 0.2288 -0.8832 43030TIP3 OH294194 0.701 3.711 4.524 0.7268 -0.0294 -0.4744 43030TIP3 H194195 0.693 3.771 4.450 -0.8131 -0.5714 -0.7727 43030TIP3 H294196 0.680 3.625 4.488 1.4103 -0.5326 0.2830 43031TIP3 OH294197 11.162 5.001 3.776 -1.0007 -0.2212 0.1227 43031TIP3 H194198 11.171 5.067 3.707 -0.8991 1.2585 1.4832 43031TIP3 H294199 11.081 5.025 3.822 0.5549 0.8377 2.4898 43032TIP3 OH294200 2.843 8.292 11.387 0.5311 0.3814 -0.0503 43032TIP3 H194201 2.817 8.268 11.476 -0.5602 -2.0808 -0.9391 43032TIP3 H294202 2.889 8.214 11.354 1.8819 1.6469 -1.2923 43033TIP3 OH294203 7.626 2.857 1.513 -0.0789 -0.2697 -0.3261 43033TIP3 H194204 7.557 2.797 1.542 0.5352 -1.1050 -0.5399 43033TIP3 H294205 7.581 2.922 1.460 -0.5330 -1.5557 -1.5665 43034TIP3 OH294206 11.501 7.488 10.652 0.1259 0.1511 -0.0738 43034TIP3 H194207 11.535 7.571 10.687 -2.1141 1.0645 0.1526 43034TIP3 H294208 11.490 7.432 10.728 -1.1119 0.7473 0.2145 43035TIP3 OH294209 1.446 6.531 2.837 0.3421 0.5223 0.0261 43035TIP3 H194210 1.532 6.572 2.829 0.9087 -0.8046 -1.1825 43035TIP3 H294211 1.401 6.552 2.755 1.8363 -3.6673 -2.1857 43036TIP3 OH294212 2.177 6.456 12.369 -0.3866 -0.4371 -0.6999 43036TIP3 H194213 2.252 6.514 12.358 -1.5488 1.1532 -0.5693 43036TIP3 H294214 2.107 6.498 12.319 -0.8671 -2.5983 -1.9994 43037TIP3 OH294215 10.101 3.252 9.248 -0.3315 -0.5957 -0.1896 43037TIP3 H194216 10.055 3.203 9.316 -1.0533 -1.2458 -1.1310 43037TIP3 H294217 10.032 3.292 9.195 0.1827 -0.9394 -1.1489 43038TIP3 OH294218 0.712 9.279 10.629 0.2805 -0.8873 0.4555 43038TIP3 H194219 0.700 9.257 10.721 0.8262 2.5050 1.4994 43038TIP3 H294220 0.747 9.369 10.630 -0.2847 -0.4583 -3.0778 43039TIP3 OH294221 11.258 5.491 9.395 -0.0375 -0.5459 -0.1682 43039TIP3 H194222 11.300 5.548 9.331 -0.4233 1.7119 1.4781 43039TIP3 H294223 11.169 5.525 9.402 -0.1469 -1.0615 1.1710 43040TIP3 OH294224 6.933 11.562 14.008 -0.1960 -0.4064 -0.4021 43040TIP3 H194225 6.903 11.644 13.970 0.7944 0.7539 1.1741 43040TIP3 H294226 6.890 11.558 14.094 1.1831 -0.5489 0.3197 43041TIP3 OH294227 0.527 5.953 4.576 0.7236 0.4994 -0.2234 43041TIP3 H194228 0.600 5.891 4.578 1.5875 1.5032 0.0174 43041TIP3 H294229 0.549 6.019 4.641 -0.0450 1.2165 -0.6684 43042TIP3 OH294230 8.434 1.118 3.060 -0.2753 0.1154 0.5312 43042TIP3 H194231 8.436 1.023 3.073 -1.3908 -0.7946 -4.1306 43042TIP3 H294232 8.343 1.142 3.076 -0.2982 0.1140 0.4059 43043TIP3 OH294233 8.047 1.685 5.157 0.7036 0.7519 0.4964 43043TIP3 H194234 7.978 1.751 5.152 0.4009 0.5452 1.6897 43043TIP3 H294235 8.017 1.623 5.224 -0.6236 -2.5417 -2.8286 43044TIP3 OH294236 6.048 4.778 0.455 0.4175 0.6259 -0.3597 43044TIP3 H194237 6.072 4.701 0.404 0.5264 0.5974 -0.2642 43044TIP3 H294238 6.106 4.847 0.422 -0.0085 0.7871 -0.7836 43045TIP3 OH294239 2.043 7.291 10.564 -0.2900 0.1221 0.6831 43045TIP3 H194240 1.992 7.362 10.525 0.8842 0.5960 -0.0251 43045TIP3 H294241 1.994 7.268 10.644 -2.1024 -0.0946 -0.4352 43046TIP3 OH294242 10.105 3.427 3.795 -0.0274 -0.1557 0.1088 43046TIP3 H194243 10.069 3.353 3.843 -0.2727 -0.7988 -1.0269 43046TIP3 H294244 10.035 3.492 3.795 0.3688 0.3126 1.5512 43047TIP3 OH294245 11.114 4.200 10.365 -0.4354 0.2542 0.2954 43047TIP3 H194246 11.035 4.150 10.343 -0.7690 1.2693 -0.9579 43047TIP3 H294247 11.110 4.277 10.308 2.2859 -0.4581 -1.0731 43048TIP3 OH294248 8.391 12.136 3.075 0.4451 0.0953 0.2877 43048TIP3 H194249 8.312 12.094 3.042 -0.2832 1.3684 0.3508 43048TIP3 H294250 8.437 12.067 3.122 -2.3287 0.0578 3.2795 43049TIP3 OH294251 10.433 4.374 9.727 0.6095 -0.2658 0.1896 43049TIP3 H194252 10.395 4.290 9.754 0.0821 -0.0592 0.1099 43049TIP3 H294253 10.367 4.412 9.669 1.0849 -0.0399 -0.2142 43050TIP3 OH294254 3.284 10.923 9.086 -0.2683 0.1941 0.1270 43050TIP3 H194255 3.212 10.981 9.063 -0.8822 -1.0283 -1.1930 43050TIP3 H294256 3.356 10.950 9.028 -0.2061 0.3407 0.2725 43051TIP3 OH294257 12.048 12.082 0.438 -0.7251 0.2750 -0.1268 43051TIP3 H194258 11.997 12.123 0.509 -1.9468 -0.3690 -0.6042 43051TIP3 H294259 12.012 12.119 0.358 -1.3844 -1.1920 -0.5382 43052TIP3 OH294260 7.456 7.884 10.435 0.3639 0.4419 0.1880 43052TIP3 H194261 7.513 7.949 10.394 0.6927 0.5471 0.7896 43052TIP3 H294262 7.508 7.803 10.435 -0.6902 -0.3170 -2.1445 43053TIP3 OH294263 4.413 6.750 0.904 -0.3489 -0.3053 0.0924 43053TIP3 H194264 4.470 6.795 0.841 -0.8314 1.6752 0.9897 43053TIP3 H294265 4.338 6.721 0.852 -0.6334 1.0957 -0.3288 43054TIP3 OH294266 0.442 5.883 3.816 0.0117 0.2036 -0.1533 43054TIP3 H194267 0.516 5.840 3.859 0.0393 0.6284 0.2389 43054TIP3 H294268 0.481 5.957 3.770 0.0040 -0.3437 -1.0670 43055TIP3 OH294269 7.356 3.523 3.009 0.4744 -0.4850 -0.3930 43055TIP3 H194270 7.323 3.500 3.096 1.4834 1.2250 0.4875 43055TIP3 H294271 7.341 3.445 2.956 -1.2844 -1.1312 0.9893 43056TIP3 OH294272 6.501 10.473 13.444 0.4312 -0.1021 -0.5410 43056TIP3 H194273 6.406 10.479 13.455 0.4610 0.1328 -0.4261 43056TIP3 H294274 6.512 10.452 13.351 0.3481 2.1018 -1.0825 43057TIP3 OH294275 4.440 0.646 14.183 -0.6757 -0.0514 -0.1758 43057TIP3 H194276 4.445 0.552 14.202 1.9963 0.0213 -0.0559 43057TIP3 H294277 4.403 0.651 14.095 0.5967 -1.3639 -0.8295 43058TIP3 OH294278 8.702 8.681 12.522 -0.6888 0.0353 -0.2665 43058TIP3 H194279 8.760 8.615 12.561 0.1430 -0.6152 -2.4417 43058TIP3 H294280 8.635 8.696 12.588 2.1615 1.1834 2.6360 43059TIP3 OH294281 3.420 7.735 2.990 -0.6512 -0.3740 0.6344 43059TIP3 H194282 3.343 7.697 2.947 -2.0251 -1.4615 3.7442 43059TIP3 H294283 3.389 7.819 3.023 0.5416 0.6908 -0.8100 43060TIP3 OH294284 10.863 9.808 9.406 0.0208 -0.2972 0.1445 43060TIP3 H194285 10.938 9.752 9.426 0.6052 0.4297 0.0321 43060TIP3 H294286 10.791 9.747 9.391 0.5057 -0.9936 0.5898 43061TIP3 OH294287 11.107 9.660 13.530 -0.3024 0.1526 -0.0838 43061TIP3 H194288 11.039 9.727 13.526 1.3678 2.0967 1.5876 43061TIP3 H294289 11.096 9.610 13.450 -2.9516 1.0978 -0.4107 43062TIP3 OH294290 5.525 6.169 4.125 0.1417 -0.3383 -0.1718 43062TIP3 H194291 5.538 6.091 4.072 0.3123 -0.0198 -0.6007 43062TIP3 H294292 5.450 6.213 4.085 1.7125 1.1427 -1.6516 43063TIP3 OH294293 12.061 8.239 10.391 0.0279 -0.5342 -0.5624 43063TIP3 H194294 12.072 8.280 10.477 2.4819 0.7678 -1.4022 43063TIP3 H294295 11.967 8.226 10.383 -0.6351 2.4942 0.9035 43064TIP3 OH294296 6.369 1.800 4.692 0.3824 -0.3898 -0.6219 43064TIP3 H194297 6.413 1.762 4.767 1.3122 -2.0302 -1.9248 43064TIP3 H294298 6.390 1.893 4.696 2.0015 -0.7507 0.1096 43065TIP3 OH294299 5.313 1.794 3.534 -0.4899 -0.1884 -0.2130 43065TIP3 H194300 5.399 1.753 3.528 1.2311 2.8668 1.2214 43065TIP3 H294301 5.251 1.723 3.515 2.1775 -3.2317 1.4142 43066TIP3 OH294302 6.247 0.118 1.801 0.0715 0.2414 -0.3959 43066TIP3 H194303 6.174 0.101 1.741 -0.2916 0.4222 -0.0117 43066TIP3 H294304 6.312 0.051 1.780 -0.8336 -0.8876 0.2801 43067TIP3 OH294305 3.146 0.784 0.518 0.2300 1.0034 -0.1111 43067TIP3 H194306 3.146 0.695 0.555 -0.2153 1.3712 0.8012 43067TIP3 H294307 3.159 0.770 0.424 0.9865 0.0230 0.1187 43068TIP3 OH294308 7.742 6.632 0.345 0.1551 -0.1171 0.2653 43068TIP3 H194309 7.829 6.658 0.376 0.0321 -1.2438 1.6746 43068TIP3 H294310 7.746 6.537 0.338 -0.6513 -0.0955 -0.7042 43069TIP3 OH294311 7.011 7.814 10.650 0.0951 0.3532 -0.0208 43069TIP3 H194312 7.102 7.786 10.646 -0.4084 -1.4416 0.3888 43069TIP3 H294313 7.016 7.908 10.669 1.8583 0.6782 -1.7809 43070TIP3 OH294314 6.594 9.809 9.915 -0.4062 0.0108 -0.3663 43070TIP3 H194315 6.519 9.758 9.885 -0.9418 0.3676 0.3376 43070TIP3 H294316 6.581 9.896 9.877 -0.4233 0.1125 -0.1261 43071TIP3 OH294317 10.598 8.559 5.337 -0.1698 0.2790 0.0159 43071TIP3 H194318 10.517 8.565 5.287 0.6888 0.5043 -1.3919 43071TIP3 H294319 10.616 8.466 5.343 -0.7183 0.2084 0.6601 43072TIP3 OH294320 8.622 11.624 8.891 0.3052 -0.6625 0.5766 43072TIP3 H194321 8.701 11.621 8.836 0.4864 0.1363 0.7775 43072TIP3 H294322 8.636 11.556 8.956 0.4954 -1.0207 0.1661 43073TIP3 OH294323 2.382 11.840 4.206 -0.0189 -0.0018 0.2177 43073TIP3 H194324 2.376 11.821 4.299 3.5777 -1.0249 0.3864 43073TIP3 H294325 2.334 11.922 4.195 -0.9052 -0.0905 2.8460 43074TIP3 OH294326 6.838 1.318 3.717 0.0104 0.0107 -0.0756 43074TIP3 H194327 6.887 1.350 3.642 -0.5308 -0.4048 -0.6166 43074TIP3 H294328 6.750 1.352 3.704 -0.1733 -0.3593 0.1837 43075TIP3 OH294329 9.051 7.860 9.886 0.3925 0.0601 0.2516 43075TIP3 H194330 9.041 7.773 9.924 1.3356 0.3878 1.3218 43075TIP3 H294331 9.044 7.847 9.792 0.5371 -1.1663 0.3986 43076TIP3 OH294332 10.995 0.359 4.011 -0.3572 -0.0540 0.0341 43076TIP3 H194333 10.963 0.306 4.084 0.4617 -2.2904 -1.1527 43076TIP3 H294334 11.090 0.367 4.028 -0.4124 0.7915 0.0124 43077TIP3 OH294335 11.974 0.905 10.650 -0.4513 -0.4863 0.7401 43077TIP3 H194336 11.988 0.811 10.637 -0.8912 -0.8512 2.6302 43077TIP3 H294337 11.933 0.912 10.736 -1.2627 1.3858 0.2556 43078TIP3 OH294338 1.068 12.081 3.951 0.3323 -0.1243 -0.0327 43078TIP3 H194339 1.072 12.164 3.904 -1.0394 0.7552 1.2957 43078TIP3 H294340 1.002 12.030 3.904 1.8855 -0.9028 -1.4462 43079TIP3 OH294341 10.931 2.633 10.782 0.1106 -0.3547 0.0163 43079TIP3 H194342 10.991 2.677 10.721 -1.0600 1.4079 0.0773 43079TIP3 H294343 10.864 2.698 10.802 -0.0119 -1.1386 2.5680 43080TIP3 OH294344 5.085 9.444 2.301 0.0238 0.4120 -0.2744 43080TIP3 H194345 5.173 9.482 2.298 -0.4274 1.4349 -1.5704 43080TIP3 H294346 5.071 9.422 2.393 0.5704 2.7931 0.4466 43081TIP3 OH294347 6.215 3.794 3.468 0.3214 -0.0333 -0.7466 43081TIP3 H194348 6.154 3.769 3.399 -1.5770 2.9604 -0.3830 43081TIP3 H294349 6.291 3.737 3.456 -0.0249 0.0760 -5.0835 43082TIP3 OH294350 0.008 6.303 0.537 0.0633 0.0242 0.0799 43082TIP3 H194351 12.185 6.347 0.551 -0.5729 -1.5875 1.6842 43082TIP3 H294352 0.062 6.369 0.492 -2.1177 0.9932 -1.3027 43083TIP3 OH294353 6.609 2.455 11.321 0.6172 -0.3970 -0.0678 43083TIP3 H194354 6.689 2.466 11.373 0.8262 -0.1330 -0.4396 43083TIP3 H294355 6.539 2.451 11.386 0.7633 0.9332 0.2105 43084TIP3 OH294356 1.023 11.381 13.497 -0.4216 0.4387 -0.6192 43084TIP3 H194357 1.027 11.404 13.405 -1.9704 -0.5762 -0.9871 43084TIP3 H294358 0.978 11.455 13.538 0.2248 0.8683 -0.6882 43085TIP3 OH294359 3.332 10.727 9.938 -0.1509 -0.0682 -0.3480 43085TIP3 H194360 3.242 10.710 9.908 0.1479 -0.5883 -0.9659 43085TIP3 H294361 3.371 10.781 9.870 -0.0289 0.2654 -0.0170 43086TIP3 OH294362 10.220 5.375 12.428 -0.0696 -0.3213 0.1999 43086TIP3 H194363 10.198 5.453 12.479 -0.8718 -0.4259 0.0363 43086TIP3 H294364 10.276 5.324 12.485 2.4276 1.4213 -0.5281 43087TIP3 OH294365 0.146 2.300 12.028 -0.0603 0.4290 0.2215 43087TIP3 H194366 0.194 2.342 11.957 -0.6795 -1.6342 -1.5284 43087TIP3 H294367 0.056 2.294 11.996 0.1484 -2.9040 -0.0870 43088TIP3 OH294368 5.954 8.064 12.992 -0.3438 0.1777 -0.1583 43088TIP3 H194369 6.025 8.124 13.014 0.0589 0.8277 -2.8354 43088TIP3 H294370 5.989 7.977 13.011 0.3515 0.5924 0.5445 43089TIP3 OH294371 4.553 6.578 12.591 0.1039 0.0398 0.5165 43089TIP3 H194372 4.643 6.605 12.609 0.8386 -1.4980 -0.5341 43089TIP3 H294373 4.561 6.486 12.563 -1.6706 0.1892 -0.6665 43090TIP3 OH294374 4.629 7.776 2.711 0.0102 0.7242 0.4321 43090TIP3 H194375 4.558 7.714 2.724 0.5091 0.2717 1.0668 43090TIP3 H294376 4.619 7.839 2.783 0.0938 0.8064 0.3720 43091TIP3 OH294377 9.560 5.814 0.191 -0.5278 -0.0411 0.0945 43091TIP3 H194378 9.598 5.901 0.183 -1.3538 0.4565 1.2536 43091TIP3 H294379 9.621 5.756 0.146 0.2026 1.0922 -0.3981 43092TIP3 OH294380 10.967 2.190 11.502 0.7115 -0.0863 0.2137 43092TIP3 H194381 10.910 2.168 11.576 1.4981 -0.3619 0.7647 43092TIP3 H294382 10.913 2.244 11.444 -0.5033 -1.3812 0.0816 43093TIP3 OH294383 8.976 4.314 14.196 0.3597 -0.5732 -0.0532 43093TIP3 H194384 8.910 4.379 14.176 0.7495 -0.3419 -0.6189 43093TIP3 H294385 8.951 4.237 14.145 1.6014 0.1637 -1.8668 43094TIP3 OH294386 9.705 0.194 12.302 0.1101 1.4001 0.4017 43094TIP3 H194387 9.716 0.228 12.391 0.3989 1.3940 0.3702 43094TIP3 H294388 9.764 0.247 12.249 -0.2241 1.5474 0.1753 43095TIP3 OH294389 3.187 2.116 11.082 -0.3227 0.2298 0.1056 43095TIP3 H194390 3.104 2.151 11.050 -1.7521 -3.4749 -0.7306 43095TIP3 H294391 3.219 2.060 11.011 2.3120 0.5484 0.9072 43096TIP3 OH294392 7.040 1.047 10.146 -0.5023 0.4673 0.2981 43096TIP3 H194393 7.094 1.126 10.140 -0.8772 0.8064 1.1331 43096TIP3 H294394 6.964 1.075 10.198 0.1668 -0.8746 2.1057 43097TIP3 OH294395 11.161 4.343 3.357 -0.3964 0.3878 -0.4259 43097TIP3 H194396 11.170 4.253 3.388 -2.3412 0.2544 -0.1254 43097TIP3 H294397 11.249 4.380 3.365 0.7638 -1.8671 -1.8932 43098TIP3 OH294398 9.571 4.250 3.465 0.9867 -0.4783 -0.1242 43098TIP3 H194399 9.527 4.167 3.447 0.7315 -0.4369 0.3126 43098TIP3 H294400 9.575 4.293 3.379 -0.1853 -0.3065 -0.1156 43099TIP3 OH294401 3.403 9.450 9.321 -0.2244 0.1396 -0.1375 43099TIP3 H194402 3.335 9.445 9.389 -0.8347 0.3404 -0.7223 43099TIP3 H294403 3.485 9.442 9.369 -0.6885 -1.2652 0.4649 43100TIP3 OH294404 10.072 3.218 12.849 -0.3545 -0.6017 -0.2436 43100TIP3 H194405 10.021 3.223 12.930 0.6350 -1.4014 0.4479 43100TIP3 H294406 10.133 3.292 12.855 -0.4351 -0.5244 -0.3730 43101TIP3 OH294407 10.401 6.902 11.337 0.1687 0.0270 -0.1835 43101TIP3 H194408 10.329 6.841 11.353 -0.2378 0.7130 0.6902 43101TIP3 H294409 10.469 6.849 11.295 -0.8363 -0.6316 -1.0254 43102TIP3 OH294410 3.327 10.507 11.148 -0.0432 -0.3071 -0.2689 43102TIP3 H194411 3.377 10.494 11.228 -2.1098 -2.3443 0.8153 43102TIP3 H294412 3.239 10.527 11.178 -0.5963 0.1166 -2.0723 43103TIP3 OH294413 5.103 5.138 2.738 -0.4635 0.4198 -0.0695 43103TIP3 H194414 5.154 5.191 2.800 0.5650 -2.2626 1.5639 43103TIP3 H294415 5.020 5.123 2.782 -0.5216 0.2260 -0.2420 43104TIP3 OH294416 6.107 11.784 9.542 0.2368 0.3434 -0.3321 43104TIP3 H194417 6.103 11.749 9.453 0.5191 -1.5054 0.3526 43104TIP3 H294418 6.030 11.840 9.549 0.2001 0.5043 -1.7264 43105TIP3 OH294419 4.725 7.100 13.624 0.2783 -0.2639 0.2371 43105TIP3 H194420 4.662 7.099 13.552 0.8631 -1.1837 -0.2693 43105TIP3 H294421 4.726 7.191 13.653 -1.2000 -0.2119 0.1820 43106TIP3 OH294422 5.933 8.036 4.177 0.2646 0.0085 -0.1731 43106TIP3 H194423 5.881 8.065 4.103 -0.0727 -0.8848 -0.2895 43106TIP3 H294424 6.005 8.100 4.182 -0.2451 0.6299 -0.6571 43107TIP3 OH294425 6.573 3.409 9.633 0.4952 -0.1091 -0.0867 43107TIP3 H194426 6.654 3.395 9.584 0.6261 1.0190 -0.2197 43107TIP3 H294427 6.517 3.459 9.573 -0.9766 -2.2633 -0.6326 43108TIP3 OH294428 0.618 9.580 11.773 -0.0838 -0.0478 0.3595 43108TIP3 H194429 0.624 9.651 11.709 0.7589 0.4724 0.9989 43108TIP3 H294430 0.610 9.625 11.857 -0.7020 -0.7221 0.6724 43109TIP3 OH294431 11.975 1.844 3.786 0.1558 0.1263 1.0302 43109TIP3 H194432 11.936 1.898 3.717 1.1839 0.7715 0.9339 43109TIP3 H294433 11.900 1.809 3.835 -0.5310 1.7074 1.1527 43110TIP3 OH294434 10.103 10.918 1.905 -0.0803 0.5941 0.4123 43110TIP3 H194435 10.189 10.917 1.948 0.4922 -0.1798 -0.7201 43110TIP3 H294436 10.081 11.011 1.898 0.6874 0.7983 0.6546 43111TIP3 OH294437 7.643 3.261 2.466 0.3068 -0.1006 0.0556 43111TIP3 H194438 7.616 3.201 2.536 2.8364 -0.0665 1.1697 43111TIP3 H294439 7.737 3.274 2.481 0.3030 2.3312 -1.5556 43112TIP3 OH294440 2.875 8.832 11.489 -0.3180 -0.2910 0.4762 43112TIP3 H194441 2.885 8.753 11.543 -0.9095 -0.0968 0.8684 43112TIP3 H294442 2.861 8.903 11.551 -0.5552 0.0083 0.0864 43113TIP3 OH294443 5.548 9.300 11.982 -0.1331 0.1823 -0.0593 43113TIP3 H194444 5.636 9.264 11.982 0.0657 0.4882 -2.4600 43113TIP3 H294445 5.490 9.225 11.967 -0.0195 0.3141 -1.2736 43114TIP3 OH294446 7.918 0.316 10.839 -0.0625 0.7537 -0.0027 43114TIP3 H194447 7.913 0.401 10.794 -0.9411 1.3685 1.2014 43114TIP3 H294448 7.987 0.327 10.904 -0.9901 0.9671 0.9675 43115TIP3 OH294449 6.072 11.683 9.278 0.2488 0.0253 -0.1726 43115TIP3 H194450 6.123 11.704 9.199 -0.8739 1.0894 -0.6444 43115TIP3 H294451 5.989 11.650 9.245 0.3081 -0.9516 0.5941 43116TIP3 OH294452 0.511 7.703 10.165 -0.5521 -0.2021 -0.7183 43116TIP3 H194453 0.572 7.632 10.184 -1.7277 -1.3683 -1.1433 43116TIP3 H294454 0.567 7.779 10.148 0.7268 -0.9371 0.0609 43117TIP3 OH294455 6.573 7.612 1.408 -0.0365 0.3598 -0.9111 43117TIP3 H194456 6.501 7.651 1.456 -0.7903 0.2223 -1.8978 43117TIP3 H294457 6.584 7.669 1.331 0.6459 0.1530 -0.9784 43118TIP3 OH294458 5.582 11.822 0.764 -0.6597 0.0009 0.1536 43118TIP3 H194459 5.590 11.875 0.843 0.1126 1.3924 -0.8180 43118TIP3 H294460 5.583 11.886 0.693 0.4844 -1.3419 -1.0694 43119TIP3 OH294461 6.415 8.431 1.193 0.4108 0.2905 0.4327 43119TIP3 H194462 6.423 8.491 1.119 0.3563 -0.3137 -0.0688 43119TIP3 H294463 6.494 8.446 1.245 1.6077 -0.8865 -0.9519 43120TIP3 OH294464 0.877 10.132 1.780 -0.2399 0.4221 -0.2857 43120TIP3 H194465 0.915 10.220 1.781 2.9931 -0.8073 -1.3824 43120TIP3 H294466 0.925 10.086 1.711 -2.1774 -2.0845 -0.1104 43121TIP3 OH294467 7.487 4.232 10.302 0.1317 -0.0775 -0.0559 43121TIP3 H194468 7.501 4.269 10.215 -0.4004 -1.6160 -0.8297 43121TIP3 H294469 7.533 4.292 10.361 1.3329 0.4764 -1.4838 43122TIP3 OH294470 10.340 5.452 1.168 -0.1394 0.4079 0.1655 43122TIP3 H194471 10.250 5.484 1.168 0.3257 1.9950 2.6633 43122TIP3 H294472 10.373 5.473 1.255 2.8049 0.2928 -0.8117 43123TIP3 OH294473 10.847 5.200 4.926 0.4884 -0.4440 0.6940 43123TIP3 H194474 10.883 5.161 5.006 -1.3057 -0.9767 1.2893 43123TIP3 H294475 10.791 5.131 4.889 -0.5137 0.5962 0.2340 43124TIP3 OH294476 6.275 0.836 3.765 -0.4661 0.1615 -0.4084 43124TIP3 H194477 6.181 0.826 3.750 -0.9499 0.5537 2.0025 43124TIP3 H294478 6.294 0.781 3.841 0.9674 1.1397 -0.0011 43125TIP3 OH294479 11.731 9.671 4.233 -0.4385 -0.2007 0.1493 43125TIP3 H194480 11.674 9.617 4.288 -1.7540 0.0151 -0.9537 43125TIP3 H294481 11.693 9.665 4.145 0.9164 0.4221 -0.5076 43126TIP3 OH294482 10.888 1.636 1.914 0.0291 -0.0671 0.1366 43126TIP3 H194483 10.830 1.691 1.862 -0.1576 -0.4931 -0.1094 43126TIP3 H294484 10.975 1.650 1.876 0.1382 0.7639 0.6654 43127TIP3 OH294485 5.268 8.059 3.192 -0.5943 0.3925 -0.2369 43127TIP3 H194486 5.299 8.002 3.122 -0.8993 0.2094 -0.2223 43127TIP3 H294487 5.348 8.098 3.227 -0.3789 -0.0186 -0.2531 43128TIP3 OH294488 7.214 8.822 0.235 0.1435 0.2976 0.0909 43128TIP3 H194489 7.231 8.886 0.165 2.8164 0.8589 1.1527 43128TIP3 H294490 7.198 8.875 0.313 -1.8367 -0.3481 0.1864 43129TIP3 OH294491 9.668 6.773 2.323 -0.0204 -0.1038 -0.1984 43129TIP3 H194492 9.755 6.795 2.354 0.7589 -2.6099 -0.3531 43129TIP3 H294493 9.682 6.702 2.259 -2.0047 0.9887 -1.9947 43130TIP3 OH294494 8.929 9.680 0.811 -0.2088 0.5978 -0.8620 43130TIP3 H194495 8.941 9.585 0.813 1.8061 0.8097 0.1127 43130TIP3 H294496 8.950 9.705 0.721 0.8000 0.2630 -0.7324 43131TIP3 OH294497 5.454 11.056 13.548 -0.1824 0.0195 -0.4130 43131TIP3 H194498 5.545 11.086 13.545 -0.4201 0.7085 -3.0234 43131TIP3 H294499 5.405 11.123 13.501 -1.5582 -1.8084 -1.7424 43132TIP3 OH294500 2.331 6.143 11.954 -0.1058 0.3454 0.4212 43132TIP3 H194501 2.294 6.187 11.877 -1.9993 0.9979 1.6471 43132TIP3 H294502 2.350 6.214 12.015 0.3199 -0.2594 1.0017 43133TIP3 OH294503 9.287 4.457 0.022 0.0906 0.4702 -0.0356 43133TIP3 H194504 9.288 4.363 0.001 1.4063 0.4926 -0.1508 43133TIP3 H294505 9.275 4.460 0.116 -1.0404 0.2203 -0.1648 43134TIP3 OH294506 2.517 11.681 12.560 0.5645 0.3734 -0.4587 43134TIP3 H194507 2.601 11.718 12.532 0.9074 0.2632 0.3803 43134TIP3 H294508 2.497 11.727 12.641 0.7704 -0.9384 0.3673 43135TIP3 OH294509 8.459 0.373 2.827 1.0927 -0.0808 -0.3377 43135TIP3 H194510 8.448 0.467 2.837 -1.1774 -0.3726 0.3986 43135TIP3 H294511 8.456 0.339 2.916 2.8719 -0.8055 -0.5105 43136TIP3 OH294512 0.983 9.483 0.820 0.1266 -0.2233 0.7818 43136TIP3 H194513 1.007 9.505 0.730 -2.3654 1.4534 0.4488 43136TIP3 H294514 1.055 9.517 0.873 1.0221 -0.1110 -0.4690 43137TIP3 OH294515 9.950 2.371 13.195 0.0580 0.1752 -0.1888 43137TIP3 H194516 9.880 2.434 13.214 0.1597 -0.1296 1.3589 43137TIP3 H294517 9.940 2.352 13.102 -2.9419 -1.0430 0.2531 43138TIP3 OH294518 11.066 11.495 3.849 0.2050 0.0956 0.2021 43138TIP3 H194519 11.049 11.585 3.877 -1.5672 0.5114 -1.9947 43138TIP3 H294520 10.980 11.455 3.842 0.7815 -0.9838 -1.2699 43139TIP3 OH294521 5.632 1.874 13.577 0.5892 0.2229 -0.0192 43139TIP3 H194522 5.714 1.847 13.617 1.5141 1.6576 -0.8909 43139TIP3 H294523 5.622 1.816 13.501 0.9855 0.2900 -0.1241 43140TIP3 OH294524 6.273 5.141 1.436 -0.0988 0.0139 -0.3608 43140TIP3 H194525 6.322 5.172 1.359 -0.3884 -1.0703 -0.9960 43140TIP3 H294526 6.230 5.062 1.406 0.6587 -1.0404 1.2324 43141TIP3 OH294527 9.916 2.228 10.689 -0.0089 0.3952 0.2807 43141TIP3 H194528 9.893 2.209 10.780 0.0712 -2.1004 -0.1365 43141TIP3 H294529 9.993 2.173 10.673 -0.3352 0.3885 -1.4173 43142TIP3 OH294530 9.029 2.801 12.600 -0.2202 0.8513 -0.4188 43142TIP3 H194531 8.958 2.738 12.585 -1.1662 1.7061 0.3502 43142TIP3 H294532 9.070 2.771 12.681 -0.3469 0.9453 -0.3210 43143TIP3 OH294533 6.418 9.644 0.771 0.2621 0.4270 -0.1880 43143TIP3 H194534 6.405 9.729 0.730 -1.7154 0.2789 0.0539 43143TIP3 H294535 6.501 9.653 0.818 1.7773 1.1141 -2.8045 43144TIP3 OH294536 7.872 9.292 11.298 0.6397 0.4548 0.7027 43144TIP3 H194537 7.942 9.226 11.290 0.0084 -0.1518 0.0784 43144TIP3 H294538 7.871 9.336 11.213 0.3542 0.5618 0.7627 43145TIP3 OH294539 11.229 5.353 13.413 0.0758 0.1135 -0.3417 43145TIP3 H194540 11.262 5.366 13.323 1.6553 2.8812 0.5184 43145TIP3 H294541 11.307 5.330 13.463 -0.8968 -2.0018 0.3050 43146TIP3 OH294542 2.712 3.146 9.110 -0.3759 0.0280 -0.2394 43146TIP3 H194543 2.658 3.078 9.071 0.6243 -0.8723 -0.1082 43146TIP3 H294544 2.778 3.166 9.043 0.2767 -0.2597 0.3051 43147TIP3 OH294545 11.585 0.725 4.376 -0.7096 -0.1605 1.1498 43147TIP3 H194546 11.514 0.789 4.375 0.2920 1.0025 -0.4050 43147TIP3 H294547 11.556 0.655 4.317 -1.5883 -0.9443 2.4624 43148TIP3 OH294548 8.193 10.057 2.937 0.0255 -0.1726 -0.1242 43148TIP3 H194549 8.124 10.084 2.877 0.1836 -2.8605 -1.6779 43148TIP3 H294550 8.244 9.993 2.888 1.0741 -1.4259 2.3931 43149TIP3 OH294551 0.895 3.413 8.983 0.1688 0.2653 0.4653 43149TIP3 H194552 0.972 3.456 8.946 -0.0340 0.1107 -0.1514 43149TIP3 H294553 0.900 3.430 9.077 1.2095 -0.1537 0.4916 43150TIP3 OH294554 9.222 5.657 9.734 -0.5671 -0.0475 -0.2447 43150TIP3 H194555 9.236 5.752 9.740 1.2081 -0.2628 -0.3132 43150TIP3 H294556 9.169 5.636 9.811 -2.7398 1.2387 -1.2769 43151TIP3 OH294557 0.183 7.987 10.848 0.0238 0.3242 -0.2395 43151TIP3 H194558 0.121 7.958 10.915 2.4162 -1.0198 1.5662 43151TIP3 H294559 0.201 7.908 10.796 -0.9666 1.0949 -1.8240 43152TIP3 OH294560 7.264 7.030 11.650 -0.0911 0.5187 -0.1613 43152TIP3 H194561 7.229 6.943 11.632 0.7772 0.2375 -0.5441 43152TIP3 H294562 7.240 7.047 11.742 -0.1200 -0.1883 -0.0319 43153TIP3 OH294563 5.459 0.461 5.233 0.1813 -0.0646 -0.4818 43153TIP3 H194564 5.421 0.387 5.186 0.2835 0.2245 -1.0297 43153TIP3 H294565 5.414 0.461 5.318 -0.5787 -0.1157 -0.8736 43154TIP3 OH294566 10.522 11.022 0.772 -0.3768 0.5740 -0.0532 43154TIP3 H194567 10.559 10.937 0.746 -0.1729 0.6050 0.1316 43154TIP3 H294568 10.576 11.086 0.726 0.5887 0.6688 1.1637 43155TIP3 OH294569 2.759 8.653 12.445 0.0082 -0.0726 0.8552 43155TIP3 H194570 2.713 8.582 12.400 0.4233 -0.7387 1.4691 43155TIP3 H294571 2.689 8.703 12.487 -0.4944 1.0981 -1.2083 43156TIP3 OH294572 6.904 3.172 9.763 -0.2094 0.3396 0.4100 43156TIP3 H194573 6.933 3.217 9.684 -0.1267 2.1323 1.4105 43156TIP3 H294574 6.971 3.192 9.828 -0.4189 -0.8681 1.0307 43157TIP3 OH294575 8.477 7.934 2.240 -0.1346 0.9785 0.0738 43157TIP3 H194576 8.543 7.953 2.306 -2.0228 1.7341 1.8360 43157TIP3 H294577 8.473 8.014 2.187 0.5895 0.7967 -0.2634 43158TIP3 OH294578 0.970 0.768 9.072 0.5860 -0.0420 0.4752 43158TIP3 H194579 0.901 0.790 9.134 1.5341 -0.3444 1.6861 43158TIP3 H294580 0.986 0.675 9.086 2.0896 0.2895 1.1223 43159TIP3 OH294581 1.546 1.260 0.643 0.0741 0.2129 0.1552 43159TIP3 H194582 1.641 1.272 0.630 0.3485 -2.6419 -1.2964 43159TIP3 H294583 1.512 1.349 0.650 2.9620 1.3463 1.8504 43160TIP3 OH294584 4.435 4.854 4.157 0.1077 0.3865 0.1290 43160TIP3 H194585 4.348 4.820 4.180 -0.0154 -0.0087 -0.8865 43160TIP3 H294586 4.496 4.788 4.189 0.0796 0.8859 1.2665 43161TIP3 OH294587 7.942 2.386 3.759 0.6047 0.4362 0.9588 43161TIP3 H194588 7.979 2.314 3.811 -1.0168 -0.0629 1.4700 43161TIP3 H294589 7.896 2.440 3.823 0.7015 1.2152 0.3798 43162TIP3 OH294590 6.060 3.542 10.624 -0.0073 0.2524 0.1037 43162TIP3 H194591 6.111 3.619 10.598 0.9530 -0.4685 -0.1964 43162TIP3 H294592 6.104 3.509 10.702 -1.4594 1.0042 1.2945 43163TIP3 OH294593 10.674 10.508 1.061 0.2868 0.0113 -0.1995 43163TIP3 H194594 10.636 10.585 1.019 0.1832 -0.4481 -0.9628 43163TIP3 H294595 10.606 10.477 1.120 -0.0564 -0.0721 -0.6309 43164TIP3 OH294596 3.305 9.087 3.787 0.2697 -0.2113 0.9348 43164TIP3 H194597 3.326 9.011 3.731 1.3427 0.4153 0.4444 43164TIP3 H294598 3.236 9.056 3.845 -1.0759 -0.8204 -0.9029 43165TIP3 OH294599 1.769 2.103 2.075 0.2829 -0.1142 -0.1692 43165TIP3 H194600 1.786 2.177 2.017 1.7633 -1.0760 -1.0419 43165TIP3 H294601 1.793 2.135 2.162 1.3400 0.3270 -0.6008 43166TIP3 OH294602 1.277 8.204 9.160 -0.0278 0.3534 0.2910 43166TIP3 H194603 1.209 8.264 9.130 -1.7049 -2.1147 -1.2484 43166TIP3 H294604 1.231 8.122 9.177 2.3198 -0.9497 0.8527 43167TIP3 OH294605 6.123 4.335 9.452 0.3070 0.0313 -0.1533 43167TIP3 H194606 6.172 4.313 9.373 -2.4808 1.2779 -2.4746 43167TIP3 H294607 6.031 4.321 9.427 -0.7000 0.2598 2.9962 43168TIP3 OH294608 11.066 2.395 2.486 0.0338 0.5999 -0.0120 43168TIP3 H194609 11.040 2.487 2.493 1.3727 1.0606 -0.8681 43168TIP3 H294610 11.157 2.397 2.456 -0.9239 -0.9876 -3.6036 43169TIP3 OH294611 3.096 3.766 1.747 -0.4989 -0.4414 -0.2467 43169TIP3 H194612 3.085 3.860 1.735 -2.5664 -0.4363 1.1681 43169TIP3 H294613 3.055 3.727 1.670 0.3338 -0.2100 -0.8204 43170TIP3 OH294614 10.902 8.269 4.154 1.1121 0.0513 -0.6724 43170TIP3 H194615 10.941 8.337 4.209 1.4125 -0.6071 -0.0684 43170TIP3 H294616 10.962 8.195 4.161 0.9793 -0.1624 -1.6189 43171TIP3 OH294617 11.176 1.242 9.805 -0.3689 0.2883 0.4385 43171TIP3 H194618 11.148 1.152 9.819 -0.9269 0.8244 3.2377 43171TIP3 H294619 11.143 1.290 9.881 0.8301 2.6539 -0.4363 43172TIP3 OH294620 1.798 4.409 2.756 -0.0354 0.0884 -0.4253 43172TIP3 H194621 1.846 4.370 2.683 0.2032 -0.5580 0.0680 43172TIP3 H294622 1.738 4.341 2.785 -0.0589 0.3000 0.0423 43173TIP3 OH294623 5.579 3.837 1.927 -0.2696 -0.3615 -0.2800 43173TIP3 H194624 5.660 3.862 1.883 0.7129 -0.6940 1.2646 43173TIP3 H294625 5.513 3.896 1.890 0.9766 1.0152 -0.4108 43174TIP3 OH294626 1.121 6.874 12.791 0.4177 0.2467 0.0448 43174TIP3 H194627 1.087 6.891 12.879 2.6921 -0.3124 1.0932 43174TIP3 H294628 1.141 6.781 12.790 0.4306 0.2449 -1.0848 43175TIP3 OH294629 9.406 1.223 10.249 -0.0012 0.1892 -0.3464 43175TIP3 H194630 9.364 1.221 10.335 0.0850 0.8804 -0.2810 43175TIP3 H294631 9.380 1.141 10.208 0.4994 -0.4590 0.5911 43176TIP3 OH294632 10.341 8.563 4.091 -0.4776 -0.8553 0.6103 43176TIP3 H194633 10.368 8.586 4.180 1.0732 -0.4414 0.0642 43176TIP3 H294634 10.374 8.474 4.078 1.3427 -0.1015 -0.2937 43177TIP3 OH294635 9.494 5.299 1.414 0.4774 -0.6301 0.3682 43177TIP3 H194636 9.517 5.219 1.462 -0.6642 -0.1535 1.7965 43177TIP3 H294637 9.407 5.322 1.447 0.5110 0.8422 -0.4988 43178TIP3 OH294638 3.596 2.294 2.309 -0.5221 -0.3038 -0.0995 43178TIP3 H194639 3.648 2.218 2.337 -1.6433 -1.4738 -1.0463 43178TIP3 H294640 3.506 2.273 2.337 -0.5583 1.6922 1.5474 43179TIP3 OH294641 9.291 0.263 0.836 0.4467 0.2684 0.1955 43179TIP3 H194642 9.377 0.300 0.853 0.8739 -1.0649 1.0447 43179TIP3 H294643 9.284 0.263 0.740 0.1629 3.0332 0.1307 43180TIP3 OH294644 9.299 11.244 12.440 0.4171 0.1288 -0.0190 43180TIP3 H194645 9.347 11.197 12.508 0.8758 0.9799 0.2497 43180TIP3 H294646 9.332 11.206 12.358 1.2084 0.3736 0.1762 43181TIP3 OH294647 1.570 9.743 0.784 0.2192 -0.3862 -0.2157 43181TIP3 H194648 1.593 9.820 0.837 -0.4703 0.2541 -0.8278 43181TIP3 H294649 1.475 9.738 0.789 0.1522 -0.3848 -1.2967 43182TIP3 OH294650 11.385 11.563 1.492 -0.2785 0.1951 0.3520 43182TIP3 H194651 11.351 11.479 1.461 -2.9769 0.8560 1.2698 43182TIP3 H294652 11.395 11.616 1.412 1.1122 -0.8480 -0.1944 43183TIP3 OH294653 5.630 8.013 0.491 -0.8084 0.0163 -0.7479 43183TIP3 H194654 5.686 7.939 0.466 0.0595 0.3562 0.1338 43183TIP3 H294655 5.644 8.078 0.422 0.4260 0.3638 -0.2082 43184TIP3 OH294656 10.060 10.484 1.827 0.7199 0.8843 0.0180 43184TIP3 H194657 10.013 10.561 1.858 -0.6117 0.3920 -0.6963 43184TIP3 H294658 10.013 10.410 1.867 1.2190 0.3965 -0.2781 43185TIP3 OH294659 11.704 11.858 1.937 -0.1212 -0.2540 0.1729 43185TIP3 H194660 11.614 11.845 1.907 -0.4417 -1.7661 1.6398 43185TIP3 H294661 11.723 11.782 1.991 1.4173 0.9104 1.3923 43186TIP3 OH294662 10.754 8.254 3.061 0.0346 0.2683 -0.2042 43186TIP3 H194663 10.793 8.326 3.011 0.3225 0.0880 -0.2425 43186TIP3 H294664 10.829 8.211 3.103 -0.0872 -0.2980 -0.5670 43187TIP3 OH294665 7.205 7.139 13.357 -0.2294 -0.1204 -0.4519 43187TIP3 H194666 7.160 7.204 13.304 1.0981 1.0090 -0.2675 43187TIP3 H294667 7.280 7.111 13.304 0.2436 -0.1238 0.1928 43188TIP3 OH294668 3.348 9.047 13.770 -0.3822 0.1084 0.0654 43188TIP3 H194669 3.380 9.127 13.729 -0.1956 0.8713 1.6277 43188TIP3 H294670 3.421 8.985 13.761 -0.7485 -0.1129 -1.6679 43189TIP3 OH294671 10.872 12.048 5.570 -0.0869 -0.0295 0.4423 43189TIP3 H194672 10.917 11.969 5.600 -0.9885 -0.5594 0.4274 43189TIP3 H294673 10.837 12.024 5.484 -1.0864 0.1037 0.8013 43190TIP3 OH294674 11.819 8.063 12.897 0.0534 0.2917 0.5451 43190TIP3 H194675 11.757 8.125 12.935 0.0920 0.8453 -0.2663 43190TIP3 H294676 11.878 8.117 12.845 -0.1962 -0.4611 -0.5511 43191TIP3 OH294677 1.273 8.652 1.935 -0.3422 -0.2244 0.9126 43191TIP3 H194678 1.329 8.584 1.973 -0.2360 -1.7682 -1.7451 43191TIP3 H294679 1.192 8.606 1.913 -0.1146 0.3483 -1.3269 43192TIP3 OH294680 8.128 9.214 13.807 0.6916 0.0595 0.2192 43192TIP3 H194681 8.053 9.193 13.862 0.4837 1.3144 0.4353 43192TIP3 H294682 8.110 9.302 13.774 0.6231 -0.7814 -2.1762 43193TIP3 OH294683 1.022 5.842 0.986 -0.8638 0.6204 0.3175 43193TIP3 H194684 0.933 5.879 0.990 -0.7808 0.9013 -0.3534 43193TIP3 H294685 1.010 5.752 0.956 -0.8770 0.8589 -0.4130 43194TIP3 OH294686 9.233 3.165 13.588 0.6886 0.0091 -0.2802 43194TIP3 H194687 9.225 3.102 13.516 -0.7369 -0.7194 0.4771 43194TIP3 H294688 9.321 3.200 13.579 1.0577 -1.1408 -1.5120 43195TIP3 OH294689 12.110 6.785 9.587 0.1156 -0.2073 0.3950 43195TIP3 H194690 12.032 6.767 9.535 -0.3672 0.9587 0.6802 43195TIP3 H294691 12.181 6.787 9.524 -0.3812 0.6178 -0.1628 43196TIP3 OH294692 10.126 9.563 12.196 -0.4254 0.1628 -0.4305 43196TIP3 H194693 10.176 9.482 12.184 -0.2043 0.3287 -0.6247 43196TIP3 H294694 10.040 9.543 12.161 -0.4655 -0.0902 -0.1905 43197TIP3 OH294695 5.183 1.146 2.145 0.5252 -0.3453 0.3890 43197TIP3 H194696 5.172 1.130 2.051 2.4482 1.0992 -0.1519 43197TIP3 H294697 5.278 1.145 2.158 0.2912 -0.6383 2.3675 43198TIP3 OH294698 3.654 8.432 1.772 0.0244 -0.1658 -0.1115 43198TIP3 H194699 3.640 8.485 1.693 1.5468 -0.5279 -0.6519 43198TIP3 H294700 3.703 8.489 1.831 -0.0044 -0.3246 0.0669 43199TIP3 OH294701 6.102 11.986 10.900 0.1796 0.1766 0.0990 43199TIP3 H194702 6.187 12.017 10.867 0.8421 0.4516 1.9094 43199TIP3 H294703 6.100 11.894 10.877 1.2884 0.0075 0.5907 43200TIP3 OH294704 0.707 0.471 10.073 0.3690 -0.0975 0.1996 43200TIP3 H194705 0.682 0.379 10.085 -0.8027 0.1330 -0.3500 43200TIP3 H294706 0.663 0.497 9.992 -0.9020 1.5152 1.3602 43201TIP3 OH294707 4.277 6.483 9.847 -0.1221 -0.2045 -0.3535 43201TIP3 H194708 4.316 6.484 9.934 1.1848 0.2570 -0.9179 43201TIP3 H294709 4.335 6.428 9.795 0.6671 1.6738 -1.5895 43202TIP3 OH294710 9.002 6.766 1.729 0.7487 0.8899 0.5872 43202TIP3 H194711 8.919 6.809 1.751 -0.9818 -1.9095 0.0912 43202TIP3 H294712 9.068 6.832 1.745 -1.5688 3.2800 1.0219 43203TIP3 OH294713 0.140 3.556 12.254 -0.5520 -0.0528 0.5370 43203TIP3 H194714 0.167 3.625 12.194 -1.3750 1.6761 2.0621 43203TIP3 H294715 0.221 3.528 12.296 -0.1352 -0.4596 -0.4802 43204TIP3 OH294716 2.754 0.114 2.984 -0.0027 0.5229 0.1912 43204TIP3 H194717 2.746 0.197 3.032 0.7353 -0.1753 1.6071 43204TIP3 H294718 2.725 0.048 3.047 -1.3883 -0.2572 -1.1921 43205TIP3 OH294719 2.492 3.508 9.031 -0.1297 -0.1717 0.1144 43205TIP3 H194720 2.453 3.422 9.013 -2.1931 0.9497 -1.1728 43205TIP3 H294721 2.582 3.500 8.998 0.7775 -2.7074 2.7692 43206TIP3 OH294722 7.414 12.137 4.408 0.2491 0.3726 -0.6302 43206TIP3 H194723 7.467 12.202 4.361 -1.5421 0.2652 -2.9920 43206TIP3 H294724 7.432 12.055 4.364 0.7144 -0.3386 0.8259 43207TIP3 OH294725 3.195 8.068 12.176 -0.1224 0.0989 -0.0845 43207TIP3 H194726 3.132 8.070 12.104 -0.2999 -3.7971 -0.2548 43207TIP3 H294727 3.147 8.026 12.248 1.6128 -1.0150 0.4818 43208TIP3 OH294728 2.574 3.904 3.631 0.1898 0.5875 -0.3386 43208TIP3 H194729 2.495 3.877 3.677 0.4793 0.8473 0.3188 43208TIP3 H294730 2.609 3.824 3.593 -0.3522 0.4600 -0.5787 43209TIP3 OH294731 4.734 3.084 4.473 -0.3856 -0.0789 -0.4926 43209TIP3 H194732 4.659 3.045 4.427 0.1865 -1.2221 -0.5043 43209TIP3 H294733 4.757 3.160 4.420 -0.9689 -0.2487 -1.0040 43210TIP3 OH294734 4.154 3.041 9.827 0.2638 -0.5182 -0.3699 43210TIP3 H194735 4.121 2.981 9.894 -1.0802 1.8297 1.2098 43210TIP3 H294736 4.076 3.074 9.784 0.7022 2.0479 0.6291 43211TIP3 OH294737 5.083 8.191 13.648 0.2039 -0.0081 -0.0798 43211TIP3 H194738 5.044 8.268 13.689 0.9824 0.4146 -0.1008 43211TIP3 H294739 5.138 8.227 13.578 0.5810 -0.5830 -0.0840 43212TIP3 OH294740 10.122 11.843 2.398 0.1504 0.1244 0.4311 43212TIP3 H194741 10.072 11.762 2.396 0.5774 -0.1456 0.7095 43212TIP3 H294742 10.115 11.878 2.308 0.5131 -0.5528 0.1335 43213TIP3 OH294743 4.464 6.638 2.544 0.2794 -0.4914 0.3798 43213TIP3 H194744 4.525 6.671 2.478 1.7243 0.0220 1.9083 43213TIP3 H294745 4.377 6.665 2.512 0.9415 -0.1270 -1.2074 43214TIP3 OH294746 8.082 11.669 9.586 0.6144 -0.2948 -0.0597 43214TIP3 H194747 8.042 11.751 9.616 0.4117 -0.7968 1.1147 43214TIP3 H294748 8.087 11.615 9.665 1.6220 -1.0615 -0.6297 43215TIP3 OH294749 9.821 10.048 0.385 0.2480 0.1026 0.2715 43215TIP3 H194750 9.891 9.986 0.365 -1.1821 -1.0793 -1.2827 43215TIP3 H294751 9.786 10.018 0.469 1.0294 0.2131 0.6530 43216TIP3 OH294752 5.143 3.859 5.387 -0.1676 -0.3266 0.4556 43216TIP3 H194753 5.211 3.905 5.437 -1.7101 -0.3266 2.6844 43216TIP3 H294754 5.181 3.773 5.368 0.6471 -0.1397 1.1872 43217TIP3 OH294755 11.280 3.394 0.929 -0.1474 1.0277 0.0824 43217TIP3 H194756 11.202 3.399 0.985 0.0321 1.3722 0.3036 43217TIP3 H294757 11.247 3.360 0.846 -0.4220 0.5593 0.3816 43218TIP3 OH294758 1.980 9.050 11.238 0.3989 0.2448 -0.0770 43218TIP3 H194759 1.909 9.066 11.176 0.7950 0.9124 -0.3686 43218TIP3 H294760 1.947 8.980 11.294 -0.5046 0.5682 -0.1844 43219TIP3 OH294761 8.282 10.464 0.577 0.1309 0.8874 0.8965 43219TIP3 H194762 8.362 10.504 0.544 0.3776 -0.5002 -0.2826 43219TIP3 H294763 8.312 10.390 0.631 -0.3269 -0.1511 -0.2267 43220TIP3 OH294764 11.947 8.518 9.958 -0.1876 -1.0006 -0.4119 43220TIP3 H194765 11.916 8.550 9.873 1.2395 2.0675 0.0549 43220TIP3 H294766 11.904 8.575 10.022 2.3423 0.0353 0.5188 43221TIP3 OH294767 5.521 2.423 2.815 -0.2399 0.3423 -0.3057 43221TIP3 H194768 5.454 2.416 2.884 -0.9135 -0.6143 -1.0408 43221TIP3 H294769 5.601 2.390 2.856 -1.2610 -3.0310 -0.7893 43222TIP3 OH294770 9.238 0.461 3.190 0.3799 0.6858 0.3209 43222TIP3 H194771 9.165 0.426 3.140 0.4141 0.6713 0.2808 43222TIP3 H294772 9.208 0.461 3.281 1.5079 -2.5949 0.8378 43223TIP3 OH294773 10.392 7.400 10.374 -0.3377 -0.3792 0.1464 43223TIP3 H194774 10.451 7.387 10.449 1.0563 1.6853 -0.5008 43223TIP3 H294775 10.321 7.453 10.409 0.1271 0.2780 0.1144 43224TIP3 OH294776 1.031 11.402 9.749 -0.1144 -0.2776 0.0945 43224TIP3 H194777 1.105 11.457 9.774 0.0271 0.2102 -1.3322 43224TIP3 H294778 0.958 11.463 9.737 -1.3851 -0.9207 3.4321 43225TIP3 OH294779 6.356 8.457 1.594 0.3532 0.1993 0.1819 43225TIP3 H194780 6.449 8.457 1.570 -0.3597 -0.2031 -2.9864 43225TIP3 H294781 6.314 8.400 1.529 -1.9449 -0.9248 2.4638 43226TIP3 OH294782 4.926 1.155 4.071 0.4586 0.0231 0.6099 43226TIP3 H194783 4.845 1.201 4.052 1.3231 1.0518 -0.7442 43226TIP3 H294784 4.921 1.076 4.017 0.7007 0.4856 -0.1029 43227TIP3 OH294785 3.213 5.518 1.393 0.8632 -0.7361 -0.2208 43227TIP3 H194786 3.194 5.590 1.333 -0.0298 -0.5168 0.2925 43227TIP3 H294787 3.132 5.509 1.444 1.0209 -2.0062 -0.1785 43228TIP3 OH294788 10.710 8.262 10.103 0.1917 -0.6486 0.1313 43228TIP3 H194789 10.745 8.187 10.055 1.1989 0.8845 -1.6149 43228TIP3 H294790 10.759 8.262 10.185 2.1493 -0.3604 -0.9839 43229TIP3 OH294791 9.931 8.886 11.387 -0.4477 0.3793 0.6289 43229TIP3 H194792 10.019 8.877 11.424 -0.0582 -0.3809 -0.4116 43229TIP3 H294793 9.941 8.859 11.296 -1.7093 0.5595 0.4193 43230TIP3 OH294794 5.557 8.467 0.477 -0.4305 0.1108 0.4347 43230TIP3 H194795 5.561 8.425 0.390 1.2052 0.3921 0.3358 43230TIP3 H294796 5.632 8.429 0.524 -1.0251 0.3225 1.5612 43231TIP3 OH294797 1.620 9.739 9.043 -0.3274 0.0839 -0.3708 43231TIP3 H194798 1.668 9.783 8.973 -0.0229 -1.0783 -0.9127 43231TIP3 H294799 1.680 9.740 9.118 0.2058 -0.5582 -0.7752 43232TIP3 OH294800 2.864 4.547 0.528 0.0658 0.1897 0.3887 43232TIP3 H194801 2.818 4.510 0.453 0.9639 -0.5310 0.1678 43232TIP3 H294802 2.806 4.533 0.602 -0.9013 1.0484 -0.1836 43233TIP3 OH294803 2.295 4.166 13.065 0.5561 -0.0196 -0.3865 43233TIP3 H194804 2.324 4.222 12.993 3.7656 -0.9882 -0.0001 43233TIP3 H294805 2.259 4.227 13.130 -0.7165 1.0190 -1.9788 43234TIP3 OH294806 0.649 9.980 3.935 0.7703 -0.2755 -0.4044 43234TIP3 H194807 0.701 10.041 3.986 0.4036 -2.2584 2.5917 43234TIP3 H294808 0.561 10.017 3.934 1.0961 0.5048 -0.9388 43235TIP3 OH294809 3.984 8.519 3.848 -0.5439 0.0060 -0.4999 43235TIP3 H194810 3.992 8.452 3.779 -1.0731 0.5420 -1.0994 43235TIP3 H294811 3.909 8.490 3.900 1.6482 -2.0431 1.7566 43236TIP3 OH294812 6.455 1.401 13.025 -0.2949 -0.2685 -0.4187 43236TIP3 H194813 6.396 1.469 13.057 -0.7600 0.5245 -2.7281 43236TIP3 H294814 6.412 1.319 13.047 -0.2195 0.1734 1.5173 43237TIP3 OH294815 1.059 9.555 13.699 0.4959 -0.6573 0.4911 43237TIP3 H194816 1.035 9.528 13.787 0.2635 -0.5594 0.4583 43237TIP3 H294817 1.026 9.485 13.642 0.6131 -0.7021 0.4781 43238TIP3 OH294818 2.751 11.478 0.258 -0.3853 0.0816 0.1246 43238TIP3 H194819 2.744 11.391 0.298 -2.1806 -0.2411 -0.7726 43238TIP3 H294820 2.666 11.491 0.215 0.8402 1.1021 -2.1407 43239TIP3 OH294821 0.984 8.170 13.677 0.2209 0.1916 0.3191 43239TIP3 H194822 1.052 8.223 13.637 0.8893 0.1874 1.4077 43239TIP3 H294823 1.026 8.084 13.691 -0.4369 -0.2310 -0.2392 43240TIP3 OH294824 1.793 3.808 3.748 -0.1968 -0.1471 0.5181 43240TIP3 H194825 1.785 3.723 3.791 1.2021 -0.2657 0.6113 43240TIP3 H294826 1.849 3.791 3.672 0.2851 0.7239 0.6641 43241TIP3 OH294827 4.718 3.385 11.994 0.2623 0.1922 -0.0930 43241TIP3 H194828 4.699 3.442 12.069 -0.1898 1.8277 -1.4055 43241TIP3 H294829 4.814 3.381 11.992 0.2968 0.7714 0.1293 43242TIP3 OH294830 10.704 4.632 4.667 0.1248 0.0117 -0.3200 43242TIP3 H194831 10.780 4.583 4.635 -0.0874 -1.4840 1.3483 43242TIP3 H294832 10.630 4.597 4.616 0.0843 -0.9482 0.3668 43243TIP3 OH294833 6.317 11.150 4.812 -0.5029 -0.0923 0.2188 43243TIP3 H194834 6.372 11.207 4.758 0.8007 0.1680 1.7490 43243TIP3 H294835 6.228 11.183 4.798 0.0288 1.2087 -0.2827 43244TIP3 OH294836 2.279 8.444 12.035 -0.0132 0.3594 0.9111 43244TIP3 H194837 2.370 8.444 12.065 0.2424 -0.8061 0.1881 43244TIP3 H294838 2.280 8.394 11.953 -1.5962 -1.3473 1.8607 43245TIP3 OH294839 8.617 3.315 5.535 0.0531 0.1688 0.3996 43245TIP3 H194840 8.525 3.298 5.555 0.2342 -2.1650 -0.4200 43245TIP3 H294841 8.665 3.268 5.603 0.6615 0.5719 0.2559 43246TIP3 OH294842 1.165 1.349 8.793 -0.8775 -0.5287 0.4941 43246TIP3 H194843 1.159 1.254 8.803 -0.6046 -0.4993 0.9529 43246TIP3 H294844 1.250 1.373 8.830 -1.8404 0.1453 2.4650 43247TIP3 OH294845 8.914 1.671 9.796 -0.2445 0.5815 0.3400 43247TIP3 H194846 8.974 1.735 9.837 -0.4205 -0.5305 2.4796 43247TIP3 H294847 8.880 1.716 9.719 1.6629 2.0707 0.2916 43248TIP3 OH294848 2.741 0.253 13.953 0.4581 -0.1023 0.2564 43248TIP3 H194849 2.798 0.329 13.953 1.6978 -0.9943 0.8890 43248TIP3 H294850 2.793 0.184 13.911 -0.4069 -0.7554 0.2335 43249TIP3 OH294851 2.883 11.440 8.649 -0.4446 -0.2182 0.2108 43249TIP3 H194852 2.939 11.417 8.575 -1.0185 -2.4735 0.4164 43249TIP3 H294853 2.944 11.459 8.720 0.0893 -0.8439 -0.0680 43250TIP3 OH294854 11.089 1.801 13.029 -0.5125 -0.4664 0.0214 43250TIP3 H194855 11.069 1.772 13.118 -0.0341 -0.8772 0.0017 43250TIP3 H294856 11.143 1.879 13.041 -0.1583 -0.7219 0.0986 43251TIP3 OH294857 8.295 9.182 13.580 0.2600 -0.1806 -0.1207 43251TIP3 H194858 8.241 9.179 13.659 -0.5806 -0.3291 -0.6921 43251TIP3 H294859 8.253 9.246 13.524 0.2606 -0.8115 -0.8636 43252TIP3 OH294860 4.671 7.462 13.203 0.2563 -0.3063 -0.4539 43252TIP3 H194861 4.760 7.483 13.230 -0.6880 1.4215 1.6168 43252TIP3 H294862 4.615 7.499 13.271 -2.1428 -0.1117 -2.3550 43253TIP3 OH294863 3.601 6.809 9.729 0.0588 0.0736 -0.0471 43253TIP3 H194864 3.669 6.834 9.666 0.7133 -1.5412 -0.0350 43253TIP3 H294865 3.650 6.778 9.806 -0.7036 -0.1935 0.3480 43254TIP3 OH294866 12.056 10.213 2.953 -0.8702 0.2835 0.3122 43254TIP3 H194867 12.114 10.172 2.889 -0.9243 1.1132 -0.2824 43254TIP3 H294868 11.977 10.159 2.953 -2.3017 2.1142 -2.8633 43255TIP3 OH294869 12.091 5.297 12.309 0.7130 0.8584 -0.2055 43255TIP3 H194870 12.080 5.364 12.241 1.2077 0.4853 -0.6728 43255TIP3 H294871 12.171 5.323 12.355 1.1324 0.3863 -0.6475 43256TIP3 OH294872 10.902 8.126 0.085 0.3704 -0.1567 0.3677 43256TIP3 H194873 10.832 8.183 0.051 -0.3186 -1.0468 0.2606 43256TIP3 H294874 10.980 8.181 0.083 0.0619 0.2836 -1.2945 43257TIP3 OH294875 8.349 7.215 11.140 0.1479 -0.3821 0.3737 43257TIP3 H194876 8.338 7.303 11.177 -1.3271 -1.0194 1.5422 43257TIP3 H294877 8.424 7.223 11.081 -1.6509 2.4051 -1.7905 43258TIP3 OH294878 9.995 7.129 14.186 0.2048 1.2437 0.1557 43258TIP3 H194879 9.921 7.101 0.007 -0.4804 1.9650 -0.3762 43258TIP3 H294880 10.055 7.055 14.187 -0.2523 0.8711 1.0901 43259TIP3 OH294881 11.804 5.263 0.063 -0.3307 0.2342 -0.1146 43259TIP3 H194882 11.763 5.341 0.100 -1.2621 -0.2443 -0.1022 43259TIP3 H294883 11.891 5.292 0.035 -0.8553 1.4055 -0.5871 43260TIP3 OH294884 12.093 12.026 12.413 0.2513 0.2693 -0.0823 43260TIP3 H194885 12.144 12.100 12.444 -0.8999 0.8729 0.4476 43260TIP3 H294886 12.059 12.054 12.328 0.0419 0.2452 -0.0079 43261TIP3 OH294887 3.109 11.242 12.415 -0.2841 0.2999 -0.5834 43261TIP3 H194888 3.138 11.161 12.456 0.5588 0.9824 0.2036 43261TIP3 H294889 3.155 11.245 12.331 0.4974 0.4548 -0.1609 43262TIP3 OH294890 6.324 4.538 9.441 -0.1945 0.4336 0.1169 43262TIP3 H194891 6.401 4.487 9.466 0.1057 -2.5441 -5.2418 43262TIP3 H294892 6.250 4.482 9.464 -0.1959 -0.0818 -1.0573 43263TIP3 OH294893 6.774 5.661 12.728 -1.1996 -0.3509 -0.5853 43263TIP3 H194894 6.697 5.654 12.785 -0.1020 0.4996 1.0822 43263TIP3 H294895 6.805 5.751 12.742 -0.3656 -0.4212 -1.8597 43264TIP3 OH294896 3.267 1.339 1.300 0.1806 0.5399 -0.1542 43264TIP3 H194897 3.223 1.327 1.384 -0.2099 2.2605 -0.0710 43264TIP3 H294898 3.356 1.365 1.323 0.6107 -0.7406 -0.3081 43265TIP3 OH294899 3.099 5.994 0.191 0.5375 -0.0718 0.1983 43265TIP3 H194900 3.120 5.904 0.214 1.2503 0.4456 1.7453 43265TIP3 H294901 3.004 6.000 0.204 0.4857 -0.5911 0.0856 43266TIP3 OH294902 7.876 9.497 11.757 -0.0512 0.0756 0.1699 43266TIP3 H194903 7.873 9.426 11.692 1.1943 0.0078 0.1581 43266TIP3 H294904 7.803 9.554 11.734 0.2626 -0.0337 -1.2011 43267TIP3 OH294905 9.111 11.627 9.940 -0.1126 0.2191 0.0342 43267TIP3 H194906 9.203 11.649 9.931 0.0321 -0.4932 -0.3314 43267TIP3 H294907 9.084 11.600 9.852 -0.7663 0.7720 0.0571 43268TIP3 OH294908 0.901 11.293 12.402 -0.1404 -0.2041 0.2819 43268TIP3 H194909 0.957 11.257 12.470 -1.0448 -3.1982 -0.4258 43268TIP3 H294910 0.849 11.219 12.371 -0.4214 1.1861 -3.0346 43269TIP3 OH294911 11.467 10.046 1.907 0.1793 0.0959 0.0432 43269TIP3 H194912 11.382 10.027 1.946 -0.3018 1.0025 -0.5063 43269TIP3 H294913 11.466 10.141 1.895 0.2952 -0.1305 -2.1338 43270TIP3 OH294914 11.266 0.338 3.030 0.3565 0.0779 0.2520 43270TIP3 H194915 11.353 0.371 3.050 0.5595 -0.5596 0.4577 43270TIP3 H294916 11.281 0.250 2.995 -0.0269 0.8333 -2.0074 43271TIP3 OH294917 9.758 10.987 12.202 0.3247 -0.4432 -0.7579 43271TIP3 H194918 9.757 10.936 12.121 -1.2429 -2.0846 0.2104 43271TIP3 H294919 9.712 11.067 12.181 0.7345 -0.4461 -1.7078 43272TIP3 OH294920 6.746 4.807 11.319 0.1837 0.1604 -0.5474 43272TIP3 H194921 6.674 4.778 11.263 0.7203 2.0858 -2.3751 43272TIP3 H294922 6.825 4.777 11.274 0.6345 -2.2900 1.6457 43273TIP3 OH294923 9.517 6.322 9.785 -0.4964 -0.2282 0.5541 43273TIP3 H194924 9.600 6.369 9.782 -0.8559 0.5265 1.5405 43273TIP3 H294925 9.453 6.384 9.752 -0.7046 -0.7365 -0.0152 43274TIP3 OH294926 8.146 0.511 2.283 0.1964 -0.2096 -0.4638 43274TIP3 H194927 8.065 0.462 2.292 -0.6566 1.4269 1.7694 43274TIP3 H294928 8.215 0.448 2.306 -0.5978 -1.0822 -0.4080 43275TIP3 OH294929 8.331 8.126 3.588 0.1840 -0.0108 0.3579 43275TIP3 H194930 8.258 8.181 3.617 -2.5910 -2.9705 -0.3764 43275TIP3 H294931 8.373 8.097 3.668 -0.0067 0.9997 0.8460 43276TIP3 OH294932 7.765 8.002 13.131 -0.0479 0.1836 -0.0763 43276TIP3 H194933 7.769 8.095 13.155 -0.4534 -0.3489 2.3934 43276TIP3 H294934 7.833 7.961 13.185 -1.5606 -1.2708 0.7889 43277TIP3 OH294935 8.020 11.109 2.731 0.0029 0.4599 -0.1555 43277TIP3 H194936 7.996 11.027 2.774 -0.5130 -0.4518 -2.0555 43277TIP3 H294937 8.000 11.177 2.795 0.1341 -0.8571 1.3494 43278TIP3 OH294938 10.876 8.430 11.976 0.1536 -0.3692 0.1283 43278TIP3 H194939 10.820 8.400 11.904 -0.0574 -1.4537 0.7337 43278TIP3 H294940 10.961 8.448 11.934 -0.1498 -0.3534 -0.4952 43279TIP3 OH294941 0.002 6.829 11.505 -0.6067 -0.2820 0.0085 43279TIP3 H194942 12.200 6.829 11.432 -0.1112 0.4774 -0.4328 43279TIP3 H294943 0.019 6.921 11.522 1.5353 -0.4525 -0.9124 43280TIP3 OH294944 6.712 0.815 8.722 0.0485 0.0341 -0.1403 43280TIP3 H194945 6.677 0.891 8.767 2.4806 -0.5091 3.0457 43280TIP3 H294946 6.642 0.750 8.725 -1.1623 1.2875 -0.6196 43281TIP3 OH294947 0.883 5.076 0.825 0.3192 0.3018 -0.3706 43281TIP3 H194948 0.894 5.018 0.750 -2.1087 0.6507 -1.0836 43281TIP3 H294949 0.879 5.017 0.900 -2.6886 -0.6598 -1.1365 43282TIP3 OH294950 0.352 1.282 5.556 0.0841 0.2287 0.1959 43282TIP3 H194951 0.424 1.341 5.534 0.0616 0.8062 1.5846 43282TIP3 H294952 0.381 1.196 5.525 -0.5917 1.1378 -3.4139 43283TIP3 OH294953 6.246 3.482 11.721 -0.2153 0.3274 0.0376 43283TIP3 H194954 6.180 3.456 11.786 0.0239 1.4414 0.7651 43283TIP3 H294955 6.197 3.494 11.640 -0.3422 -2.2599 -0.3496 43284TIP3 OH294956 6.322 0.204 8.994 0.1344 0.0754 -0.0888 43284TIP3 H194957 6.349 0.112 8.997 -1.0481 -0.3628 -1.6461 43284TIP3 H294958 6.251 0.210 9.057 0.4219 0.0115 0.2473 43285TIP3 OH294959 7.087 1.623 4.621 -0.0965 -0.0330 0.7258 43285TIP3 H194960 7.106 1.705 4.575 1.6950 -1.0276 -0.4467 43285TIP3 H294961 7.121 1.637 4.709 -0.2210 0.6437 0.6753 43286TIP3 OH294962 1.231 1.143 3.092 -0.2624 -0.0099 0.1383 43286TIP3 H194963 1.250 1.218 3.147 0.1484 0.1225 -0.1777 43286TIP3 H294964 1.148 1.164 3.049 -0.3666 0.0720 0.3810 43287TIP3 OH294965 10.334 3.694 10.982 0.1403 -0.3997 0.9509 43287TIP3 H194966 10.241 3.696 10.960 -0.1462 -1.4355 2.0026 43287TIP3 H294967 10.360 3.786 10.981 -0.7970 -0.1207 0.3091 43288TIP3 OH294968 4.118 11.788 2.744 -0.0248 0.4232 0.1544 43288TIP3 H194969 4.109 11.708 2.796 -0.4978 0.4481 0.1184 43288TIP3 H294970 4.119 11.758 2.654 0.8443 0.3760 0.1685 43289TIP3 OH294971 2.863 4.445 2.537 -0.2165 -0.3044 -0.2595 43289TIP3 H194972 2.903 4.447 2.623 0.6370 1.6752 -0.6598 43289TIP3 H294973 2.773 4.477 2.551 -0.0795 0.0099 -0.0897 43290TIP3 OH294974 3.484 9.038 12.346 0.4274 -0.3366 -0.7684 43290TIP3 H194975 3.527 9.117 12.314 1.0528 0.4377 1.6930 43290TIP3 H294976 3.408 9.070 12.394 0.7895 -1.1775 0.4263 43291TIP3 OH294977 5.051 9.771 5.050 0.8211 -0.4637 -0.1386 43291TIP3 H194978 5.123 9.804 4.996 1.2140 -1.8452 -0.4858 43291TIP3 H294979 5.093 9.744 5.131 0.2972 1.1659 0.7309 43292TIP3 OH294980 9.880 8.526 13.734 -0.2095 0.3654 -0.6460 43292TIP3 H194981 9.901 8.616 13.707 1.3970 0.2037 -0.0200 43292TIP3 H294982 9.917 8.518 13.822 -1.0262 -0.6809 -0.3717 43293TIP3 OH294983 1.123 11.939 9.343 -0.3465 1.0579 -0.8153 43293TIP3 H194984 1.186 12.011 9.350 -2.2879 2.6832 2.6753 43293TIP3 H294985 1.060 11.970 9.278 -1.4919 3.0225 1.0584 43294TIP3 OH294986 12.221 5.615 9.862 0.5771 0.4391 -0.8716 43294TIP3 H194987 12.232 5.530 9.818 1.2279 -0.4514 0.8897 43294TIP3 H294988 0.047 5.652 9.864 0.8420 -0.1679 0.7862 43295TIP3 OH294989 12.209 4.492 12.088 0.2318 -0.1836 0.1971 43295TIP3 H194990 0.040 4.517 12.086 0.5250 -1.0622 1.5457 43295TIP3 H294991 12.163 4.566 12.050 1.4666 0.3860 -0.2263 43296TIP3 OH294992 3.751 3.765 14.108 -0.4426 -0.0633 -0.3381 43296TIP3 H194993 3.764 3.773 14.014 0.7522 -2.4688 -0.4519 43296TIP3 H294994 3.700 3.685 14.119 -0.4607 0.1148 1.0694 43297TIP3 OH294995 6.313 3.530 0.521 0.1817 0.6769 -0.1337 43297TIP3 H194996 6.355 3.455 0.478 1.1902 0.7001 0.7883 43297TIP3 H294997 6.220 3.506 0.522 0.5908 -1.1060 1.1197 43298TIP3 OH294998 3.104 11.012 0.258 -0.1561 0.0615 -0.1462 43298TIP3 H194999 3.047 11.088 0.271 1.6383 1.5298 -0.4057 43298TIP3 H295000 3.120 11.010 0.164 -1.9475 -2.0592 -0.4899 43299TIP3 OH295001 6.726 1.362 10.115 -0.4401 -0.2790 0.8660 43299TIP3 H195002 6.712 1.344 10.022 -0.9433 -0.4918 0.9830 43299TIP3 H295003 6.805 1.416 10.117 -0.3856 -0.3353 0.3196 43300TIP3 OH295004 9.240 1.007 10.885 -0.0366 0.3536 -0.5745 43300TIP3 H195005 9.146 1.024 10.889 0.1108 1.7206 -2.1243 43300TIP3 H295006 9.252 0.929 10.940 -2.2811 -0.7385 -1.5132 43301TIP3 OH295007 0.406 3.465 2.531 0.1295 -0.3160 -0.0280 43301TIP3 H195008 0.462 3.471 2.454 1.0571 -0.1726 0.6364 43301TIP3 H295009 0.319 3.491 2.500 0.7383 0.9675 -0.7535 43302TIP3 OH295010 7.424 9.602 3.251 -0.4625 -0.9951 0.3265 43302TIP3 H195011 7.406 9.616 3.344 1.8362 2.3334 0.4243 43302TIP3 H295012 7.514 9.633 3.239 -1.5394 1.2777 -3.4436 43303TIP3 OH295013 1.415 10.783 2.833 0.1864 0.1773 -0.0204 43303TIP3 H195014 1.473 10.719 2.874 0.3297 0.7540 0.6929 43303TIP3 H295015 1.458 10.804 2.750 1.8095 1.6562 1.0991 43304TIP3 OH295016 7.615 10.978 3.585 0.4373 -0.0360 -0.1210 43304TIP3 H195017 7.659 10.921 3.523 0.3896 0.6190 -0.7761 43304TIP3 H295018 7.527 10.942 3.593 0.7412 -0.6939 0.3299 43305TIP3 OH295019 9.921 0.656 0.215 0.2655 -0.2070 0.6841 43305TIP3 H195020 9.827 0.648 0.232 0.3175 -0.7299 0.7305 43305TIP3 H295021 9.930 0.632 0.123 0.1861 1.1266 0.3072 43306TIP3 OH295022 1.648 7.449 5.086 0.0136 0.0812 -0.0837 43306TIP3 H195023 1.619 7.495 5.164 0.1717 0.4016 -0.2109 43306TIP3 H295024 1.582 7.470 5.020 -0.0926 -0.1470 -0.0489 43307TIP3 OH295025 5.375 4.827 3.185 0.2970 0.3473 -0.6919 43307TIP3 H195026 5.368 4.904 3.240 -0.7858 -0.2510 0.0480 43307TIP3 H295027 5.388 4.755 3.246 3.3167 0.1128 -1.4586 43308TIP3 OH295028 12.220 3.706 10.129 -0.0250 -0.0869 0.7825 43308TIP3 H195029 12.229 3.733 10.038 -0.0151 -1.5333 0.3336 43308TIP3 H295030 12.146 3.757 10.162 0.3061 0.8369 0.1376 43309TIP3 OH295031 11.997 6.038 3.041 -0.6289 0.1174 -0.0659 43309TIP3 H195032 12.014 6.098 3.114 -2.0686 -0.8302 1.1019 43309TIP3 H295033 12.036 5.955 3.069 0.8700 0.3001 -1.4359 43310TIP3 OH295034 7.453 0.841 1.574 0.2420 -0.6328 0.6147 43310TIP3 H195035 7.441 0.769 1.635 -1.6818 -1.1252 -0.2916 43310TIP3 H295036 7.365 0.875 1.558 0.8201 0.2192 -1.0011 43311TIP3 OH295037 2.819 8.985 4.984 -0.3621 -0.6845 -0.3630 43311TIP3 H195038 2.902 9.002 5.029 0.8372 -1.0447 -2.3059 43311TIP3 H295039 2.768 8.932 5.045 0.9942 -0.7952 0.7154 43312TIP3 OH295040 7.659 9.336 2.812 -0.6499 1.0643 -0.1841 43312TIP3 H195041 7.723 9.265 2.816 1.7602 3.1608 1.2004 43312TIP3 H295042 7.574 9.292 2.819 0.6860 -1.6826 0.0543 43313TIP3 OH295043 0.905 9.610 12.298 -0.7037 0.5440 -0.7789 43313TIP3 H195044 0.977 9.563 12.339 -1.7114 -0.4788 -0.1414 43313TIP3 H295045 0.927 9.610 12.205 -0.4132 -0.7444 -0.7283 43314TIP3 OH295046 10.241 11.694 8.797 -0.2166 0.3739 0.0949 43314TIP3 H195047 10.199 11.617 8.759 2.6245 -0.6293 -1.3102 43314TIP3 H295048 10.246 11.757 8.726 0.2222 0.6471 0.3623 43315TIP3 OH295049 5.414 0.474 12.247 0.2062 -0.3238 -0.7584 43315TIP3 H195050 5.366 0.534 12.304 -0.2425 -1.6953 0.3609 43315TIP3 H295051 5.367 0.477 12.164 -1.1800 -0.8057 -0.0205 43316TIP3 OH295052 9.543 1.579 12.353 -0.2702 -0.3682 -0.1086 43316TIP3 H195053 9.588 1.514 12.407 0.6903 0.4313 0.0893 43316TIP3 H295054 9.600 1.589 12.276 -1.3265 -1.0668 -1.0194 43317TIP3 OH295055 5.903 6.740 1.621 0.0257 -0.0888 0.1199 43317TIP3 H195056 5.869 6.655 1.593 0.6344 0.9794 -4.7296 43317TIP3 H295057 5.826 6.788 1.651 -1.1373 -0.8670 -1.4918 43318TIP3 OH295058 3.701 8.676 3.058 0.0918 -0.2729 0.1418 43318TIP3 H195059 3.734 8.760 3.026 1.0166 -0.5746 0.2526 43318TIP3 H295060 3.615 8.696 3.094 0.3535 0.6564 0.2871 43319TIP3 OH295061 11.916 4.144 13.357 0.3823 -0.1823 0.3283 43319TIP3 H195062 11.853 4.111 13.292 1.2047 -0.2239 -0.4826 43319TIP3 H295063 12.000 4.109 13.327 1.1692 1.8718 -0.0384 43320TIP3 OH295064 5.243 12.111 9.529 0.1366 -0.3220 -0.4697 43320TIP3 H195065 5.148 12.121 9.525 0.1508 -0.3472 -0.9018 43320TIP3 H295066 5.258 12.049 9.600 -0.1211 0.3358 0.1747 43321TIP3 OH295067 6.747 3.929 2.134 -0.1364 -0.3697 0.0964 43321TIP3 H195068 6.778 4.018 2.120 -1.8026 0.1227 -0.6532 43321TIP3 H295069 6.744 3.890 2.047 3.3399 -2.2340 0.5942 43322TIP3 OH295070 6.845 11.750 9.932 -0.0683 0.5103 0.0181 43322TIP3 H195071 6.864 11.839 9.905 -2.9743 0.7038 -1.7559 43322TIP3 H295072 6.930 11.714 9.958 1.5688 3.0167 -1.4841 43323TIP3 OH295073 3.503 11.744 10.762 -0.4335 -0.2420 -0.0832 43323TIP3 H195074 3.435 11.713 10.822 -0.1907 0.5907 0.6395 43323TIP3 H295075 3.561 11.796 10.816 0.8859 -1.0544 -0.6599 43324TIP3 OH295076 10.824 4.178 0.813 -0.7025 0.1581 0.3142 43324TIP3 H195077 10.779 4.200 0.731 0.8266 -0.7889 -0.8252 43324TIP3 H295078 10.893 4.243 0.821 0.0588 -0.6046 0.0778 43325TIP3 OH295079 1.805 11.218 10.479 -0.7335 0.5834 -0.3446 43325TIP3 H195080 1.797 11.259 10.565 -1.0197 0.7117 -0.4311 43325TIP3 H295081 1.719 11.230 10.438 -0.5336 0.7218 -0.7370 43326TIP3 OH295082 10.475 5.920 3.195 -0.1431 -0.0160 -0.6391 43326TIP3 H195083 10.537 5.892 3.263 -0.8373 -1.5684 -0.6046 43326TIP3 H295084 10.410 5.851 3.193 0.0765 -0.2237 -3.2100 43327TIP3 OH295085 8.922 6.345 4.063 -0.4326 0.4415 0.3432 43327TIP3 H195086 8.874 6.287 4.005 -0.2112 1.8471 -1.3145 43327TIP3 H295087 8.903 6.433 4.031 2.6707 1.1168 0.0217 43328TIP3 OH295088 10.766 8.312 1.781 0.2120 0.0868 -0.2896 43328TIP3 H195089 10.676 8.311 1.748 0.0584 -0.2791 0.1185 43328TIP3 H295090 10.760 8.354 1.867 0.4129 0.0012 -0.2320 43329TIP3 OH295091 0.075 5.269 1.276 0.3288 0.1303 0.2376 43329TIP3 H195092 0.062 5.279 1.182 -0.5690 1.3808 0.4664 43329TIP3 H295093 0.010 5.327 1.316 1.9628 1.1395 1.5960 43330TIP3 OH295094 5.237 6.579 3.812 -0.5922 0.0201 0.3086 43330TIP3 H195095 5.319 6.532 3.798 0.3589 2.1115 -1.8490 43330TIP3 H295096 5.257 6.669 3.787 -3.7077 0.4932 -0.8702 43331TIP3 OH295097 10.466 7.797 11.274 0.5741 0.0103 -0.3209 43331TIP3 H195098 10.509 7.834 11.197 1.0967 -1.5212 -0.8076 43331TIP3 H295099 10.460 7.704 11.255 0.6748 -0.3952 1.4779 43332TIP3 OH295100 12.004 10.794 12.147 0.2580 -0.4178 -0.2929 43332TIP3 H195101 12.050 10.713 12.128 0.6967 -0.3582 0.4576 43332TIP3 H295102 12.072 10.854 12.178 -0.3170 -0.3406 0.8842 43333TIP3 OH295103 5.377 6.358 10.868 0.5700 -0.1728 0.2459 43333TIP3 H195104 5.419 6.426 10.921 0.9452 -0.8974 0.9029 43333TIP3 H295105 5.450 6.304 10.837 0.3158 -0.0091 -0.6570 43334TIP3 OH295106 1.052 0.109 1.094 -0.4308 0.0242 0.1334 43334TIP3 H195107 1.031 0.194 1.134 -0.5657 -0.0002 0.1173 43334TIP3 H295108 1.143 0.117 1.066 -0.3110 0.0176 0.5147 43335TIP3 OH295109 4.582 2.542 12.915 0.5854 0.0706 -0.3789 43335TIP3 H195110 4.521 2.499 12.856 -1.2987 3.8685 -1.4968 43335TIP3 H295111 4.665 2.543 12.868 0.0229 -0.1549 -1.4038 43336TIP3 OH295112 4.163 9.456 11.381 -0.0186 0.2101 0.3566 43336TIP3 H195113 4.242 9.470 11.327 0.5431 0.2360 1.1694 43336TIP3 H295114 4.147 9.542 11.420 0.4106 -0.1475 1.3337 43337TIP3 OH295115 2.881 9.210 3.511 -0.8930 0.3183 -0.2906 43337TIP3 H195116 2.839 9.182 3.430 0.3687 -1.2457 -0.4527 43337TIP3 H295117 2.826 9.282 3.543 -2.0739 0.1877 -1.9059 43338TIP3 OH295118 3.583 5.128 12.707 0.1778 -0.0902 0.4719 43338TIP3 H195119 3.512 5.094 12.761 1.5515 -2.7971 0.7374 43338TIP3 H295120 3.596 5.218 12.737 -2.2165 0.0487 1.2886 43339TIP3 OH295121 7.983 2.625 3.970 -0.1907 0.1235 -0.5840 43339TIP3 H195122 7.913 2.644 3.909 0.0744 0.1109 -0.8958 43339TIP3 H295123 7.960 2.672 4.050 0.4977 1.8505 -1.3491 43340TIP3 OH295124 3.960 10.164 2.949 -0.5403 -0.1047 -0.2676 43340TIP3 H195125 3.997 10.080 2.976 -1.9253 -0.6132 0.0978 43340TIP3 H295126 4.028 10.202 2.893 1.9490 0.4722 2.8642 43341TIP3 OH295127 4.653 3.094 1.845 0.0054 -0.1177 -0.4736 43341TIP3 H195128 4.688 3.100 1.933 0.0725 -0.8943 -0.4405 43341TIP3 H295129 4.715 3.038 1.798 -0.2548 -0.0622 -0.8914 43342TIP3 OH295130 9.239 3.673 13.215 -0.1702 0.2313 1.0201 43342TIP3 H195131 9.266 3.610 13.149 0.1000 1.3648 0.0174 43342TIP3 H295132 9.144 3.680 13.206 -0.2838 -0.5161 1.5869 43343TIP3 OH295133 1.682 1.910 11.064 0.0312 0.1040 -0.3310 43343TIP3 H195134 1.706 1.992 11.021 1.3981 -0.5818 -0.9414 43343TIP3 H295135 1.755 1.851 11.045 0.0856 -0.6264 1.8616 43344TIP3 OH295136 10.905 10.483 9.435 -0.4044 0.1632 0.6682 43344TIP3 H195137 10.820 10.521 9.412 0.6580 1.6637 -1.0073 43344TIP3 H295138 10.941 10.450 9.353 0.9084 0.1220 1.2265 43345TIP3 OH295139 2.720 5.245 2.427 -0.1031 -0.4714 -0.1908 43345TIP3 H195140 2.734 5.295 2.346 -1.6899 0.5842 0.1460 43345TIP3 H295141 2.626 5.231 2.430 -0.0379 -0.7105 1.3604 43346TIP3 OH295142 3.402 6.556 12.544 0.2774 0.1146 -0.0719 43346TIP3 H195143 3.343 6.500 12.495 -1.2649 0.5120 1.2386 43346TIP3 H295144 3.377 6.645 12.520 -2.3176 0.4509 3.1836 43347TIP3 OH295145 3.925 5.559 1.812 0.4984 0.0805 0.0556 43347TIP3 H195146 4.016 5.573 1.784 0.7299 -0.9765 0.2228 43347TIP3 H295147 3.873 5.617 1.756 1.2666 0.6230 -0.1100 43348TIP3 OH295148 4.591 2.785 9.867 -0.6982 0.2149 0.1889 43348TIP3 H195149 4.501 2.813 9.851 -0.1229 1.6184 -0.8311 43348TIP3 H295150 4.612 2.727 9.794 -0.7703 -0.1101 0.4250 43349TIP3 OH295151 11.561 6.503 3.595 0.1850 -0.3192 0.2816 43349TIP3 H195152 11.595 6.593 3.599 -0.9298 0.2501 -2.0358 43349TIP3 H295153 11.469 6.512 3.573 -0.1126 -2.0402 0.6432 43350TIP3 OH295154 8.667 3.483 13.387 -0.1108 -0.6151 -0.3544 43350TIP3 H195155 8.647 3.391 13.371 1.6217 -1.1057 0.0846 43350TIP3 H295156 8.712 3.483 13.472 -1.4243 0.8397 0.3759 43351TIP3 OH295157 5.929 2.489 0.690 -0.2242 0.1695 -0.0391 43351TIP3 H195158 5.949 2.536 0.610 -0.8722 1.1809 0.3676 43351TIP3 H295159 5.845 2.526 0.719 0.2623 0.2135 1.3808 43352TIP3 OH295160 1.432 4.367 13.634 0.1784 -0.6527 0.4064 43352TIP3 H195161 1.443 4.351 13.540 0.5817 0.9865 0.1345 43352TIP3 H295162 1.518 4.346 13.671 -0.1122 -1.7422 0.5028 43353TIP3 OH295163 2.992 0.173 14.230 0.2245 0.5526 0.2518 43353TIP3 H195164 2.943 0.091 14.227 0.7943 0.2156 -0.0414 43353TIP3 H295165 3.016 0.190 14.139 1.7123 0.0527 0.5196 43354TIP3 OH295166 7.696 6.740 13.331 0.4757 0.6062 -0.3593 43354TIP3 H195167 7.631 6.810 13.342 1.5853 1.6638 -0.2370 43354TIP3 H295168 7.673 6.699 13.247 -0.3546 0.9505 -0.3060 43355TIP3 OH295169 3.176 3.622 3.441 -0.2645 -0.2756 0.5250 43355TIP3 H195170 3.139 3.594 3.357 -1.4179 -1.0238 1.2460 43355TIP3 H295171 3.154 3.715 3.447 0.8693 0.0795 -0.5144 43356TIP3 OH295172 10.814 2.669 3.520 1.1410 0.9073 -0.3643 43356TIP3 H195173 10.873 2.655 3.446 -1.3198 -0.0278 -2.3049 43356TIP3 H295174 10.761 2.745 3.493 -0.6969 -0.2833 -0.2316 43357TIP3 OH295175 0.613 6.276 13.140 0.3000 -0.2473 0.4664 43357TIP3 H195176 0.616 6.317 13.054 -1.1662 -1.1545 -0.0522 43357TIP3 H295177 0.536 6.312 13.182 0.5436 -0.4235 1.0845 43358TIP3 OH295178 1.094 5.455 11.402 0.4007 0.1826 0.1784 43358TIP3 H195179 1.005 5.427 11.382 0.2083 1.5026 -0.9563 43358TIP3 H295180 1.088 5.499 11.486 0.0179 0.1059 0.1901 43359TIP3 OH295181 1.832 7.127 13.635 0.4680 -0.0970 0.2212 43359TIP3 H195182 1.914 7.086 13.662 -0.5382 -0.5533 2.9796 43359TIP3 H295183 1.767 7.094 13.698 -2.3092 -1.2805 -2.9992 43360TIP3 OH295184 10.170 8.196 2.110 0.6352 -0.0994 -0.2596 43360TIP3 H195185 10.264 8.196 2.125 0.5522 -1.7987 0.5248 43360TIP3 H295186 10.131 8.222 2.193 0.3780 -1.6665 0.1375 43361TIP3 OH295187 11.424 9.102 4.909 0.1503 0.5976 -0.3781 43361TIP3 H195188 11.452 9.011 4.911 -1.2925 0.1233 -0.3545 43361TIP3 H295189 11.451 9.137 4.995 -0.9324 -0.3499 0.3787 43362TIP3 OH295190 7.001 2.488 9.252 -0.0632 0.0649 -0.0766 43362TIP3 H195191 7.082 2.450 9.218 -1.1789 -1.6818 -0.9364 43362TIP3 H295192 6.985 2.564 9.195 1.4405 1.0398 0.7344 43363TIP3 OH295193 10.450 4.789 4.984 -0.3766 0.5877 0.2410 43363TIP3 H195194 10.478 4.813 5.072 -0.5284 -0.6542 0.6514 43363TIP3 H295195 10.405 4.866 4.951 -1.2542 0.7183 1.6728 43364TIP3 OH295196 2.715 0.028 13.081 -0.1791 0.4761 0.1405 43364TIP3 H195197 2.744 12.261 12.995 0.8074 -0.8762 0.8797 43364TIP3 H295198 2.629 0.066 13.066 -0.7345 -1.2102 -1.2025 43365TIP3 OH295199 2.357 4.712 12.585 -1.0457 -0.8447 0.4180 43365TIP3 H195200 2.424 4.777 12.563 -1.3709 -0.4942 0.4519 43365TIP3 H295201 2.373 4.639 12.525 -1.6716 -0.0745 -0.7344 43366TIP3 OH295202 11.474 10.414 12.858 0.1925 -0.1443 1.0809 43366TIP3 H195203 11.505 10.325 12.844 -0.7485 -0.3644 0.2338 43366TIP3 H295204 11.519 10.466 12.791 -0.3533 -0.2494 0.6281 43367TIP3 OH295205 8.175 7.727 8.948 -0.3664 -0.0351 -0.1557 43367TIP3 H195206 8.236 7.665 8.988 -1.3645 -0.2146 1.1608 43367TIP3 H295207 8.148 7.685 8.866 -1.0689 -1.3996 0.7345 43368TIP3 OH295208 9.184 4.001 3.825 0.6022 -0.3345 0.1147 43368TIP3 H195209 9.105 3.948 3.814 1.8137 -1.9441 -1.3552 43368TIP3 H295210 9.178 4.067 3.755 -0.7489 1.3831 1.7485 43369TIP3 OH295211 5.325 2.306 13.868 0.2453 -0.0305 -0.0444 43369TIP3 H195212 5.349 2.276 13.780 1.4425 -1.4349 0.7254 43369TIP3 H295213 5.231 2.290 13.874 0.5577 -2.3025 -0.2279 43370TIP3 OH295214 9.812 3.239 2.076 -0.4595 -0.0710 0.3193 43370TIP3 H195215 9.770 3.299 2.138 -1.3522 1.0347 -1.2837 43370TIP3 H295216 9.760 3.158 2.083 -1.0331 0.3052 0.4485 43371TIP3 OH295217 6.907 3.708 11.259 -0.5208 -0.2264 -0.4547 43371TIP3 H195218 6.988 3.710 11.208 -0.0180 -1.4802 0.2562 43371TIP3 H295219 6.933 3.673 11.345 -2.4784 -5.7197 -1.6597 43372TIP3 OH295220 0.394 10.180 13.133 -0.0250 0.1325 -0.4431 43372TIP3 H195221 0.483 10.180 13.098 0.3340 -0.6971 0.4320 43372TIP3 H295222 0.400 10.131 13.215 -1.1767 0.5608 -0.0765 43373TIP3 OH295223 8.850 11.756 10.325 0.0266 -0.7398 -0.0350 43373TIP3 H195224 8.941 11.746 10.354 0.5491 2.5301 -0.1595 43373TIP3 H295225 8.822 11.667 10.303 2.4637 -2.1615 2.0314 43374TIP3 OH295226 3.222 2.299 4.812 -0.0856 0.9384 -0.3986 43374TIP3 H195227 3.283 2.283 4.884 -0.2928 -0.0338 -0.4304 43374TIP3 H295228 3.230 2.393 4.795 2.3509 0.6659 -1.2290 43375TIP3 OH295229 9.780 6.822 1.295 0.4648 0.0337 -0.0187 43375TIP3 H195230 9.746 6.910 1.279 0.9861 0.1444 -0.5241 43375TIP3 H295231 9.785 6.815 1.391 1.1807 0.8395 0.0051 43376TIP3 OH295232 5.167 3.493 0.339 -0.4446 0.3179 -0.5165 43376TIP3 H195233 5.165 3.532 0.426 0.0584 -1.1734 0.1938 43376TIP3 H295234 5.248 3.442 0.337 0.5149 1.7872 -2.5447 43377TIP3 OH295235 2.910 2.664 0.003 -0.0871 -0.1105 0.1060 43377TIP3 H195236 2.928 2.757 0.018 -1.4273 -0.1292 2.2730 43377TIP3 H295237 2.881 2.631 0.088 -0.2639 -2.3890 -0.7610 43378TIP3 OH295238 7.459 1.521 13.268 0.3383 0.5150 0.6949 43378TIP3 H195239 7.379 1.572 13.252 -0.1799 -0.3125 0.5853 43378TIP3 H295240 7.530 1.584 13.255 -0.2760 1.1615 0.3526 43379TIP3 OH295241 2.652 7.712 2.580 0.3592 -0.4716 -0.5475 43379TIP3 H195242 2.558 7.726 2.587 0.1628 -1.6912 -0.5632 43379TIP3 H295243 2.665 7.675 2.493 0.7052 -1.3690 -0.1244 43380TIP3 OH295244 11.684 8.684 10.598 0.1582 0.1432 -0.0193 43380TIP3 H195245 11.776 8.706 10.618 0.1223 0.5145 -0.2518 43380TIP3 H295246 11.636 8.764 10.615 -0.3446 -0.4556 1.5143 43381TIP3 OH295247 2.383 9.778 1.098 0.2424 0.6141 0.7223 43381TIP3 H195248 2.347 9.840 1.162 0.2987 0.2426 1.1187 43381TIP3 H295249 2.310 9.759 1.039 0.1962 0.9756 0.6620 43382TIP3 OH295250 10.134 7.766 5.569 0.1408 0.4356 0.2193 43382TIP3 H195251 10.129 7.672 5.555 -0.0927 0.2538 1.4032 43382TIP3 H295252 10.223 7.781 5.602 0.6577 0.8379 -1.3041 43383TIP3 OH295253 11.953 6.533 9.948 0.1815 0.4205 0.6715 43383TIP3 H195254 11.956 6.525 10.043 3.0195 -0.6516 0.5889 43383TIP3 H295255 11.963 6.444 9.915 -2.5461 0.5159 -0.7414 43384TIP3 OH295256 0.824 0.135 0.479 -1.0896 0.1430 -0.1074 43384TIP3 H195257 0.793 0.166 0.563 -0.6596 -0.7978 0.4140 43384TIP3 H295258 0.747 0.097 0.437 -1.1103 -0.2391 0.2707 43385TIP3 OH295259 4.939 8.683 11.708 -0.5929 0.0343 0.7777 43385TIP3 H195260 4.919 8.696 11.800 -1.2465 -0.2908 0.6823 43385TIP3 H295261 5.000 8.754 11.687 -1.4426 0.8888 1.1336 43386TIP3 OH295262 0.757 1.552 13.770 -0.0780 0.1066 0.6202 43386TIP3 H195263 0.740 1.464 13.738 -1.2856 0.1063 1.1954 43386TIP3 H295264 0.698 1.562 13.845 0.8291 1.0171 1.2339 43387TIP3 OH295265 11.771 9.309 10.315 -0.0613 -0.3635 -0.3493 43387TIP3 H195266 11.839 9.273 10.258 -0.1145 -0.2179 -0.5060 43387TIP3 H295267 11.816 9.373 10.369 0.1922 -1.2188 0.4755 43388TIP3 OH295268 8.714 3.133 13.885 -0.1902 -0.0200 0.3473 43388TIP3 H195269 8.679 3.096 13.803 -2.4840 1.0268 0.7571 43388TIP3 H295270 8.801 3.164 13.863 0.2610 -2.0675 -1.0109 43389TIP3 OH295271 6.375 3.756 13.783 0.0263 -0.0512 0.1043 43389TIP3 H195272 6.470 3.742 13.774 -0.1171 -0.3306 -1.1244 43389TIP3 H295273 6.356 3.728 13.873 0.7555 -2.1902 -0.3377 43390TIP3 OH295274 10.632 5.850 2.668 -0.5082 -0.4305 -0.0032 43390TIP3 H195275 10.573 5.905 2.618 -1.8282 0.0278 1.9360 43390TIP3 H295276 10.674 5.910 2.730 1.7504 -0.8193 -1.0658 43391TIP3 OH295277 7.906 4.617 0.191 -0.3983 -0.1229 -0.5312 43391TIP3 H195278 7.957 4.594 0.269 -1.4376 2.1225 0.9407 43391TIP3 H295279 7.955 4.580 0.118 1.8232 -0.4221 1.0138 43392TIP3 OH295280 7.110 2.469 4.002 0.6408 0.0195 -0.0085 43392TIP3 H195281 7.091 2.420 4.081 1.3634 -1.1726 -0.5439 43392TIP3 H295282 7.195 2.436 3.973 1.3200 1.8295 -0.2184 43393TIP3 OH295283 5.869 3.205 10.371 -0.6291 0.1742 0.1606 43393TIP3 H195284 5.923 3.283 10.358 -1.4000 0.6217 -0.4303 43393TIP3 H295285 5.932 3.134 10.377 0.0447 0.7160 -0.2903 43394TIP3 OH295286 5.469 9.119 10.166 -0.0882 0.0263 -0.0558 43394TIP3 H195287 5.426 9.187 10.114 2.6415 2.2794 0.3555 43394TIP3 H295288 5.441 9.036 10.127 -2.8006 1.3829 -1.2169 43395TIP3 OH295289 2.584 1.300 10.017 -0.2061 -0.1082 0.4148 43395TIP3 H195290 2.579 1.260 10.104 1.3673 -1.1316 0.0819 43395TIP3 H295291 2.670 1.340 10.015 0.3506 -1.2988 -1.1402 43396TIP3 OH295292 5.469 0.004 9.452 0.5984 0.4981 0.0952 43396TIP3 H195293 5.402 12.242 9.516 0.7673 2.0084 0.8524 43396TIP3 H295294 5.420 0.023 9.372 0.4325 -2.0783 -0.5161 43397TIP3 OH295295 8.402 11.627 4.041 0.3853 0.1219 0.0597 43397TIP3 H195296 8.413 11.721 4.031 1.4721 0.0467 0.3333 43397TIP3 H295297 8.442 11.590 3.962 -2.1049 -0.0603 -1.2001 43398TIP3 OH295298 10.044 9.731 1.682 0.6200 -0.3731 0.2043 43398TIP3 H195299 10.061 9.675 1.758 -1.5525 -0.3316 0.7850 43398TIP3 H295300 10.104 9.805 1.694 1.7552 -1.3464 0.7572 43399TIP3 OH295301 7.660 2.964 2.424 -0.0081 -0.0522 -0.2869 43399TIP3 H195302 7.626 3.018 2.496 -0.3260 -0.4613 -0.1229 43399TIP3 H295303 7.646 3.016 2.346 0.5927 0.5133 -0.0192 43400TIP3 OH295304 4.222 1.680 3.434 -0.0304 0.1864 1.0495 43400TIP3 H195305 4.219 1.609 3.498 0.1304 -1.5993 -0.8160 43400TIP3 H295306 4.299 1.660 3.380 -0.6178 1.1468 -0.1956 43401TIP3 OH295307 10.889 11.077 2.539 -0.2417 0.9600 0.0237 43401TIP3 H195308 10.943 11.125 2.601 0.3326 1.7863 -1.0753 43401TIP3 H295309 10.951 11.021 2.491 -0.7326 0.0206 0.4500 43402TIP3 OH295310 7.042 0.022 9.606 0.1161 -0.2215 -0.0792 43402TIP3 H195311 6.980 12.249 9.670 -2.1967 0.6147 -1.7481 43402TIP3 H295312 7.000 0.101 9.572 2.1035 0.3675 -1.3434 43403TIP3 OH295313 5.918 4.066 10.011 0.2083 0.0973 0.2005 43403TIP3 H195314 5.937 4.042 10.101 1.3031 -0.7277 -0.2274 43403TIP3 H295315 6.000 4.049 9.964 -1.0827 -2.0692 -1.4464 43404TIP3 OH295316 7.657 11.426 1.786 0.4002 -0.1344 -0.3103 43404TIP3 H195317 7.645 11.464 1.699 1.1731 0.5459 -0.1260 43404TIP3 H295318 7.734 11.469 1.821 1.3864 -1.9618 -0.1239 43405TIP3 OH295319 6.675 9.905 2.753 0.1679 0.1571 0.2667 43405TIP3 H195320 6.702 9.951 2.673 1.3592 0.0705 0.6042 43405TIP3 H295321 6.749 9.914 2.812 -0.5863 -0.0358 1.2702 43406TIP3 OH295322 10.304 4.234 0.717 0.3634 -0.3307 0.0087 43406TIP3 H195323 10.360 4.206 0.645 0.2161 0.7673 -0.5510 43406TIP3 H295324 10.218 4.197 0.696 0.2445 0.2523 -0.5564 43407TIP3 OH295325 6.291 4.495 9.820 -0.1953 0.3766 -0.2275 43407TIP3 H195326 6.295 4.470 9.912 -2.0680 -1.6841 -0.6277 43407TIP3 H295327 6.370 4.457 9.782 1.1284 2.1113 0.6406 43408TIP3 OH295328 6.558 9.082 12.540 0.3041 0.0320 0.5337 43408TIP3 H195329 6.639 9.049 12.579 0.0954 -1.2773 -0.0779 43408TIP3 H295330 6.500 9.097 12.615 1.3727 1.8170 1.0473 43409TIP3 OH295331 10.303 4.538 10.239 -0.4854 0.1222 -0.0656 43409TIP3 H195332 10.321 4.625 10.203 1.6461 0.0734 0.7076 43409TIP3 H295333 10.315 4.478 10.165 2.4283 0.1534 0.2629 43410TIP3 OH295334 8.927 7.810 4.606 -0.2764 -0.1178 -0.9659 43410TIP3 H195335 9.000 7.825 4.665 0.9744 0.0174 -2.4915 43410TIP3 H295336 8.862 7.876 4.632 -0.8223 -1.6119 1.8042 43411TIP3 OH295337 10.762 10.099 2.675 0.0555 -0.2180 0.9278 43411TIP3 H195338 10.699 10.151 2.626 -0.7330 1.3532 3.4246 43411TIP3 H295339 10.778 10.149 2.755 -0.2734 -3.5230 3.2624 43412TIP3 OH295340 4.264 12.178 11.582 -0.3820 -0.0697 -0.1229 43412TIP3 H195341 4.271 0.012 11.591 -1.6981 -0.1050 1.7564 43412TIP3 H295342 4.192 12.165 11.521 -0.9257 0.1398 0.4720 43413TIP3 OH295343 3.697 4.945 10.192 -0.0514 0.4078 0.0889 43413TIP3 H195344 3.712 4.853 10.211 -1.1964 0.2187 0.1398 43413TIP3 H295345 3.702 4.989 10.277 1.2505 0.5194 -0.0288 43414TIP3 OH295346 4.609 1.244 5.299 -0.1893 0.2046 -0.4892 43414TIP3 H195347 4.535 1.273 5.353 0.2683 -0.6473 0.6099 43414TIP3 H295348 4.630 1.321 5.246 -1.1207 0.8275 0.0028 43415TIP3 OH295349 2.470 2.095 2.590 -0.3965 -0.1349 -0.0106 43415TIP3 H195350 2.516 2.120 2.510 -0.1467 2.0636 0.7566 43415TIP3 H295351 2.539 2.064 2.649 -0.1730 0.9180 0.3062 43416TIP3 OH295352 2.187 0.126 13.281 0.1201 0.2168 0.5180 43416TIP3 H195353 2.151 0.131 13.192 -0.8778 3.1121 0.9979 43416TIP3 H295354 2.120 0.080 13.331 0.5001 -1.0509 -0.0725 43417TIP3 OH295355 7.828 9.722 12.576 -0.7060 -0.9003 0.0630 43417TIP3 H195356 7.863 9.723 12.486 -1.1376 -0.9148 -0.1065 43417TIP3 H295357 7.905 9.707 12.631 0.3832 3.3347 0.0557 43418TIP3 OH295358 7.180 0.887 10.349 -0.2157 -0.6399 0.4908 43418TIP3 H195359 7.114 0.883 10.418 -1.5000 2.9105 -0.3286 43418TIP3 H295360 7.131 0.907 10.270 1.4037 -2.8883 -1.2185 43419TIP3 OH295361 5.890 0.731 14.120 -0.3464 -0.6335 0.2409 43419TIP3 H195362 5.881 0.744 14.214 -0.2111 -0.3827 0.2214 43419TIP3 H295363 5.938 0.649 14.112 -2.7189 -2.1417 0.3403 43420TIP3 OH295364 5.456 0.620 11.904 0.2949 -0.5738 -0.4117 43420TIP3 H195365 5.466 0.707 11.864 1.2738 -1.2927 -1.8250 43420TIP3 H295366 5.542 0.579 11.895 0.6766 -0.6948 2.8373 43421TIP3 OH295367 2.559 4.161 13.242 -0.1284 -0.1401 0.6592 43421TIP3 H195368 2.501 4.227 13.204 -0.9414 -0.7069 0.8836 43421TIP3 H295369 2.641 4.207 13.257 -0.1168 0.3661 -0.8106 43422TIP3 OH295370 2.319 1.646 10.623 0.0164 0.0457 0.7973 43422TIP3 H195371 2.271 1.637 10.541 -2.0818 -2.1727 2.1454 43422TIP3 H295372 2.281 1.724 10.664 0.6552 0.8093 -0.0175 43423TIP3 OH295373 7.226 6.252 13.703 -0.1093 0.2539 -0.4806 43423TIP3 H195374 7.239 6.317 13.634 1.1643 0.8137 0.2426 43423TIP3 H295375 7.297 6.269 13.765 -0.5316 -0.9910 0.3814 43424TIP3 OH295376 10.295 8.570 13.642 -0.0227 0.2507 0.0063 43424TIP3 H195377 10.234 8.502 13.613 1.5463 -0.5077 -1.7651 43424TIP3 H295378 10.349 8.588 13.565 0.4066 2.6768 0.7741 43425TIP3 OH295379 2.370 9.301 10.491 0.2803 0.3215 0.2905 43425TIP3 H195380 2.384 9.208 10.507 -1.8901 -0.1414 -0.2410 43425TIP3 H295381 2.355 9.338 10.578 -0.9583 -0.2391 0.3331 43426TIP3 OH295382 8.869 1.738 14.135 0.3589 0.2549 -0.0452 43426TIP3 H195383 8.796 1.689 14.173 -0.4632 0.5703 -1.1633 43426TIP3 H295384 8.904 1.680 14.067 1.5449 -0.1286 0.8536 43427TIP3 OH295385 9.076 1.485 13.623 0.3230 0.8140 -0.1598 43427TIP3 H195386 9.006 1.503 13.686 0.1602 0.4763 -0.2435 43427TIP3 H295387 9.030 1.469 13.540 0.5095 0.7731 -0.2561 43428TIP3 OH295388 7.817 11.676 0.262 -0.2510 -0.3405 -0.6458 43428TIP3 H195389 7.854 11.708 0.344 -0.6683 -0.0490 -0.5717 43428TIP3 H295390 7.892 11.669 0.203 0.2893 -1.8973 0.1732 43429TIP3 OH295391 1.389 2.760 13.974 0.0185 -0.0118 0.4733 43429TIP3 H195392 1.364 2.669 13.994 0.0533 0.0413 0.7672 43429TIP3 H295393 1.453 2.752 13.903 -0.4986 -0.1723 0.0171 43430TIP3 OH295394 8.373 10.396 13.076 0.1800 0.0194 -0.3014 43430TIP3 H195395 8.311 10.329 13.048 1.1058 -0.4239 -1.3929 43430TIP3 H295396 8.330 10.440 13.149 -0.7132 -1.3547 0.0463 43431TIP3 OH295397 2.256 8.273 13.529 -0.0512 0.6878 0.2633 43431TIP3 H195398 2.259 8.367 13.509 -0.1220 0.4447 -0.9393 43431TIP3 H295399 2.342 8.240 13.502 0.8222 0.7599 2.7058 43432TIP3 OH295400 4.891 2.957 0.564 -0.2608 0.3071 0.3155 43432TIP3 H195401 4.947 3.031 0.538 -0.2918 0.3556 0.3886 43432TIP3 H295402 4.941 2.913 0.633 -0.0762 0.0463 0.0182 43433TIP3 OH295403 6.038 0.013 10.892 -0.0362 -0.3466 0.0176 43433TIP3 H195404 6.081 12.189 10.896 0.5778 -0.1473 -1.8341 43433TIP3 H295405 5.945 12.254 10.906 -0.2089 -1.6460 -2.5501 43434TIP3 OH295406 10.256 2.640 13.385 -0.0775 0.5736 0.3411 43434TIP3 H195407 10.233 2.671 13.472 0.4394 -0.0389 0.6997 43434TIP3 H295408 10.351 2.651 13.379 -0.2348 1.6066 -0.5426 43435TIP3 OH295409 7.812 2.355 4.274 -0.0562 0.2668 -0.3999 43435TIP3 H195410 7.732 2.384 4.318 -0.8002 -0.4694 -1.2260 43435TIP3 H295411 7.809 2.259 4.281 1.4221 0.2763 0.6920 43436TIP3 OH295412 4.802 5.953 13.188 -0.5196 -0.3127 -0.7140 43436TIP3 H195413 4.826 5.881 13.246 -0.2407 0.0486 -0.3767 43436TIP3 H295414 4.886 5.989 13.158 -0.6596 -0.3124 -1.1108 43437TIP3 OH295415 12.026 5.964 11.550 0.2157 -0.0744 0.1324 43437TIP3 H195416 12.037 5.869 11.544 -0.5629 -0.0813 -1.3881 43437TIP3 H295417 12.048 5.997 11.463 0.4988 1.1526 0.6490 43438TIP3 OH295418 6.141 10.627 11.398 0.6274 0.4439 -0.0742 43438TIP3 H195419 6.232 10.628 11.428 0.6168 -0.1281 -0.0236 43438TIP3 H295420 6.092 10.585 11.468 0.4199 0.1810 -0.3717 43439TIP3 OH295421 4.957 6.722 13.739 -0.2967 0.2397 0.5067 43439TIP3 H195422 5.049 6.705 13.761 0.3597 2.7434 0.0869 43439TIP3 H295423 4.920 6.636 13.721 0.9453 -1.3217 4.2915 43440TIP3 OH295424 2.200 0.252 1.271 -0.1669 -0.2301 0.1864 43440TIP3 H195425 2.267 0.233 1.205 -1.4496 1.1647 -1.6190 43440TIP3 H295426 2.136 0.306 1.225 -2.4090 -1.2608 1.9116 43441TIP3 OH295427 8.576 11.264 2.931 0.1719 -0.6796 0.4414 43441TIP3 H195428 8.547 11.344 2.975 0.1143 -0.2376 -0.3971 43441TIP3 H295429 8.657 11.289 2.887 0.2923 -1.1553 0.3895 43442TIP3 OH295430 3.127 0.434 11.718 0.4333 -0.2076 -0.0444 43442TIP3 H195431 3.100 0.500 11.654 -0.7104 -0.7575 -0.1464 43442TIP3 H295432 3.047 0.406 11.761 1.3733 1.6408 3.2016 43443TIP3 OH295433 2.376 3.320 1.841 0.1389 0.5165 0.1702 43443TIP3 H195434 2.356 3.354 1.928 -1.0695 0.6079 -0.1242 43443TIP3 H295435 2.469 3.339 1.828 0.3833 0.2920 1.5272 43444TIP3 OH295436 9.698 0.739 1.040 -0.3042 0.0349 -0.0673 43444TIP3 H195437 9.767 0.800 1.065 1.2549 -1.6599 0.0018 43444TIP3 H295438 9.665 0.704 1.123 -0.3320 -0.1222 -0.1437 43445TIP3 OH295439 0.688 9.490 3.890 0.4093 -0.0122 0.0809 43445TIP3 H195440 0.601 9.493 3.849 -0.2128 -0.2369 1.3343 43445TIP3 H295441 0.724 9.577 3.876 -0.0473 0.1087 -0.3977 43446TIP3 OH295442 9.933 11.606 2.842 -0.0043 -0.6852 -0.0312 43446TIP3 H195443 9.887 11.559 2.912 0.7917 -1.6293 -0.1253 43446TIP3 H295444 9.864 11.633 2.782 -0.7656 0.5677 1.3469 43447TIP3 OH295445 10.727 1.593 2.130 -0.0567 0.3839 -0.1036 43447TIP3 H195446 10.713 1.504 2.162 1.2105 0.0316 -0.4545 43447TIP3 H295447 10.801 1.585 2.070 0.8874 1.8904 0.8058 43448TIP3 OH295448 4.015 0.451 12.606 0.5761 -0.0077 0.1572 43448TIP3 H195449 3.968 0.531 12.579 1.7448 0.7820 0.3841 43448TIP3 H295450 4.053 0.474 12.690 2.5003 -0.1295 -0.6394 43449TIP3 OH295451 6.327 1.679 11.654 -0.1104 -0.0724 0.0085 43449TIP3 H195452 6.313 1.744 11.585 -0.4006 0.1981 0.3157 43449TIP3 H295453 6.240 1.664 11.691 0.4029 2.1342 2.3979 43450TIP3 OH295454 5.498 9.090 2.386 -0.3802 -0.1211 -0.2416 43450TIP3 H195455 5.548 9.130 2.457 -0.1152 -0.8734 0.0105 43450TIP3 H295456 5.558 9.090 2.312 -0.5992 0.5127 -0.4240 43451TIP3 OH295457 3.375 7.644 4.178 0.4985 -0.0741 0.1470 43451TIP3 H195458 3.282 7.658 4.197 0.3142 -0.1705 -0.6650 43451TIP3 H295459 3.401 7.575 4.239 -0.3447 -1.1077 -0.6315 43452TIP3 OH295460 9.208 8.311 10.551 0.2330 -0.4867 -0.1349 43452TIP3 H195461 9.156 8.308 10.470 -0.6853 0.0397 0.4268 43452TIP3 H295462 9.144 8.313 10.621 0.9718 1.3151 0.5572 43453TIP3 OH295463 3.723 6.865 12.737 0.7222 -0.0501 0.4068 43453TIP3 H195464 3.797 6.923 12.752 0.0849 0.5015 1.6730 43453TIP3 H295465 3.685 6.852 12.825 0.8875 -2.4563 0.1872 43454TIP3 OH295466 9.452 8.167 11.376 -0.2342 -0.5902 0.2298 43454TIP3 H195467 9.391 8.179 11.303 -0.8848 -1.1085 0.6856 43454TIP3 H295468 9.530 8.217 11.350 -0.6951 -0.2519 -0.5348 43455TIP3 OH295469 2.094 4.384 10.519 -1.1441 0.1821 0.3309 43455TIP3 H195470 2.011 4.424 10.494 -1.4714 -1.1373 -0.7689 43455TIP3 H295471 2.074 4.291 10.532 -0.3354 0.2485 2.5266 43456TIP3 OH295472 2.032 6.997 0.554 0.1023 -0.3082 -0.8005 43456TIP3 H195473 2.029 7.041 0.468 0.2937 -1.0330 -1.1888 43456TIP3 H295474 2.103 7.041 0.600 -1.2388 1.4120 -0.2470 43457TIP3 OH295475 11.997 5.185 4.830 0.6229 0.2015 -0.1068 43457TIP3 H195476 11.911 5.227 4.828 0.3806 -0.2823 -1.2379 43457TIP3 H295477 12.060 5.257 4.835 0.1666 0.5849 0.1800 43458TIP3 OH295478 10.436 4.694 0.487 0.2914 -0.6677 0.4737 43458TIP3 H195479 10.397 4.723 0.404 -0.7759 -0.0941 1.1420 43458TIP3 H295480 10.514 4.749 0.497 -0.2175 0.0962 0.3969 43459TIP3 OH295481 7.681 2.180 12.889 0.4462 0.5958 -0.2135 43459TIP3 H195482 7.768 2.206 12.921 0.9389 0.2449 -1.2451 43459TIP3 H295483 7.696 2.150 12.800 -0.3539 -1.6501 0.3416 43460TIP3 OH295484 10.956 7.034 13.117 -0.0754 -0.9447 -0.3559 43460TIP3 H195485 10.935 7.122 13.150 1.6020 -1.2110 1.6281 43460TIP3 H295486 11.012 7.050 13.041 -0.2226 -0.2983 -0.3369 43461TIP3 OH295487 5.028 6.229 1.811 -0.0568 -0.0374 -0.2021 43461TIP3 H195488 5.018 6.145 1.767 0.6359 -0.4600 0.4120 43461TIP3 H295489 4.959 6.284 1.775 -0.7027 -0.9633 -0.3993 43462TIP3 OH295490 8.670 3.852 2.973 -0.1319 0.5155 -0.0711 43462TIP3 H195491 8.642 3.806 3.052 -0.2704 0.9556 0.1420 43462TIP3 H295492 8.652 3.791 2.902 1.7974 -0.6881 0.4002 43463TIP3 OH295493 10.802 7.626 1.233 0.2416 -0.4019 -0.4540 43463TIP3 H195494 10.759 7.617 1.148 -0.7175 0.3755 -0.0686 43463TIP3 H295495 10.803 7.720 1.249 -0.9152 -0.6116 1.0562 43464TIP3 OH295496 5.932 11.623 2.280 -0.3896 0.3452 0.2707 43464TIP3 H195497 5.906 11.714 2.294 0.3576 0.6795 -0.4335 43464TIP3 H295498 5.899 11.602 2.193 -0.1649 0.0880 0.2464 43465TIP3 OH295499 11.525 11.952 0.865 0.2765 0.3942 0.5010 43465TIP3 H195500 11.465 11.941 0.938 0.8341 1.6809 1.1723 43465TIP3 H295501 11.486 12.021 0.811 -0.6525 -1.2255 -1.0097 43466TIP3 OH295502 2.732 7.657 11.919 0.0995 -0.2392 -0.7139 43466TIP3 H195503 2.784 7.647 11.999 -1.6846 -0.4599 0.4687 43466TIP3 H295504 2.796 7.685 11.853 1.2990 2.3289 1.3200 43467TIP3 OH295505 1.111 0.698 9.897 1.1353 0.2188 -0.3128 43467TIP3 H195506 1.206 0.692 9.900 1.1506 0.6484 0.4129 43467TIP3 H295507 1.086 0.730 9.984 0.3650 0.5345 -0.6352 43468TIP3 OH295508 7.967 6.380 4.781 0.1194 -0.3521 0.2648 43468TIP3 H195509 7.880 6.417 4.796 -0.1992 -1.5498 1.6422 43468TIP3 H295510 8.010 6.442 4.723 -2.4823 -0.9163 -2.5314 43469TIP3 OH295511 3.038 1.739 10.677 0.5761 -0.5473 0.0808 43469TIP3 H195512 3.000 1.816 10.719 -0.1768 0.3414 -2.0655 43469TIP3 H295513 3.127 1.766 10.654 0.2423 -0.1962 -0.8634 43470TIP3 OH295514 1.521 9.317 4.578 -0.0855 0.0722 -0.6933 43470TIP3 H195515 1.595 9.266 4.612 -0.9469 -1.3969 -0.9482 43470TIP3 H295516 1.510 9.389 4.641 1.4872 0.2807 -0.6149 43471TIP3 OH295517 11.057 11.394 2.488 0.0142 0.0985 0.2702 43471TIP3 H195518 11.136 11.380 2.541 -0.4794 -4.2386 0.2132 43471TIP3 H295519 11.076 11.350 2.405 -1.5802 1.1322 -0.6912 43472TIP3 OH295520 9.610 2.287 11.542 -0.2117 0.0816 -0.1013 43472TIP3 H195521 9.692 2.237 11.535 -0.8990 -1.3962 1.5899 43472TIP3 H295522 9.554 2.252 11.474 -0.6734 -1.5229 1.0473 43473TIP3 OH295523 0.486 1.330 12.145 -0.1385 0.0707 -0.2497 43473TIP3 H195524 0.421 1.328 12.215 -0.1226 -0.4833 -0.2458 43473TIP3 H295525 0.481 1.419 12.110 0.6849 0.7371 1.2343 43474TIP3 OH295526 0.370 1.968 4.328 -0.3333 -0.0799 0.2219 43474TIP3 H195527 0.349 1.879 4.357 0.9916 -0.1284 1.1146 43474TIP3 H295528 0.296 2.021 4.357 -0.0407 -0.5061 1.8471 43475TIP3 OH295529 10.406 11.697 1.495 0.3074 0.3301 -0.1969 43475TIP3 H195530 10.391 11.784 1.459 -2.7249 -0.4735 -1.1960 43475TIP3 H295531 10.395 11.638 1.420 -2.5307 -1.1532 1.1903 43476TIP3 OH295532 2.714 0.610 8.962 -0.0360 0.2757 0.2990 43476TIP3 H195533 2.774 0.540 8.936 0.0483 0.5228 -0.1677 43476TIP3 H295534 2.770 0.679 8.997 0.0001 0.6930 -0.5513 43477TIP3 OH295535 2.682 0.062 10.879 -0.5048 0.4720 0.0288 43477TIP3 H195536 2.711 12.259 10.813 0.0363 1.2455 -0.4966 43477TIP3 H295537 2.712 0.146 10.846 0.2722 0.8293 1.5390 43478TIP3 OH295538 12.033 8.331 4.962 0.8246 0.2477 -0.0107 43478TIP3 H195539 12.001 8.242 4.973 0.6834 0.1976 -0.7568 43478TIP3 H295540 12.061 8.335 4.870 0.6384 1.0259 -0.0422 43479TIP3 OH295541 10.184 1.559 13.815 -0.0152 0.0444 0.7480 43479TIP3 H195542 10.134 1.641 13.814 -1.3019 -0.7154 -0.1016 43479TIP3 H295543 10.118 1.492 13.833 0.5718 -1.0694 -1.0849 43480TIP3 OH295544 1.848 9.274 0.263 0.2388 0.3017 -0.2276 43480TIP3 H195545 1.770 9.249 0.213 -0.3744 1.0126 0.3651 43480TIP3 H295546 1.920 9.232 0.216 -0.4583 -0.0830 -0.9831 43481TIP3 OH295547 3.879 0.751 9.652 0.1032 -0.2488 0.1504 43481TIP3 H195548 3.917 0.761 9.565 -1.9911 2.5318 -0.5997 43481TIP3 H295549 3.953 0.762 9.712 1.2815 -0.2722 -1.2408 43482TIP3 OH295550 2.551 0.807 1.125 0.0296 -0.3097 0.2009 43482TIP3 H195551 2.578 0.808 1.216 0.8089 -1.2941 0.0054 43482TIP3 H295552 2.622 0.850 1.078 0.1548 -0.7802 -0.0516 43483TIP3 OH295553 7.472 8.064 1.588 0.0216 0.0562 0.0839 43483TIP3 H195554 7.441 8.073 1.678 -1.1575 -0.1908 -0.2838 43483TIP3 H295555 7.520 7.981 1.588 1.3831 0.8125 0.8367 43484TIP3 OH295556 2.922 5.159 13.510 -0.3037 0.2321 -0.0660 43484TIP3 H195557 2.972 5.224 13.460 0.1007 1.2654 1.6154 43484TIP3 H295558 2.843 5.145 13.457 0.4882 0.6122 -1.4168 43485TIP3 OH295559 10.948 2.874 11.007 0.0677 0.0027 -0.2743 43485TIP3 H195560 11.006 2.799 10.991 0.9475 0.9035 -1.5102 43485TIP3 H295561 10.873 2.859 10.950 -0.7357 -0.9153 0.9637 43486TIP3 OH295562 5.492 7.489 14.222 0.3843 -0.4122 0.6755 43486TIP3 H195563 5.530 7.437 0.059 0.9806 -1.0789 -0.1244 43486TIP3 H295564 5.494 7.579 0.022 1.5892 -0.5854 1.1066 43487TIP3 OH295565 4.446 10.215 2.946 0.7402 0.4796 -0.0381 43487TIP3 H195566 4.526 10.258 2.977 1.5914 -1.2513 0.3031 43487TIP3 H295567 4.440 10.135 3.000 0.1750 -0.6983 -1.7681 43488TIP3 OH295568 12.090 0.477 1.881 -0.7228 -0.0297 0.5031 43488TIP3 H195569 12.090 0.381 1.882 -1.3113 -0.0320 0.7841 43488TIP3 H295570 12.181 0.501 1.861 -0.7230 -0.6498 -0.2978 43489TIP3 OH295571 8.478 9.237 12.295 -0.4226 0.2010 -0.1900 43489TIP3 H195572 8.454 9.147 12.273 -1.3660 -0.0038 1.4744 43489TIP3 H295573 8.569 9.246 12.269 -0.4967 -1.0552 -0.9168 43490TIP3 OH295574 8.732 7.003 11.993 0.0215 -0.0623 0.7001 43490TIP3 H195575 8.826 6.985 11.992 0.0611 0.1385 0.8655 43490TIP3 H295576 8.723 7.085 11.944 0.0133 0.3048 1.3078 43491TIP3 OH295577 0.476 7.076 11.468 0.3574 -0.4630 -0.1803 43491TIP3 H195578 0.536 7.036 11.532 0.6839 1.5593 0.8771 43491TIP3 H295579 0.399 7.019 11.468 0.7677 -1.0707 1.2841 43492TIP3 OH295580 11.140 4.805 9.975 0.8881 -0.0071 0.7917 43492TIP3 H195581 11.225 4.796 10.018 0.7876 -1.4013 0.7539 43492TIP3 H295582 11.114 4.715 9.954 0.4262 0.5414 -1.2161 43493TIP3 OH295583 5.511 0.652 2.080 -0.2872 -0.7220 0.2389 43493TIP3 H195584 5.580 0.623 2.021 1.5443 -1.5243 2.5900 43493TIP3 H295585 5.548 0.729 2.124 -1.4125 -0.3947 0.6621 43494TIP3 OH295586 9.941 0.540 1.179 -0.5687 0.1121 -0.3936 43494TIP3 H195587 9.947 0.542 1.275 0.3285 -1.8196 -0.3596 43494TIP3 H295588 9.848 0.532 1.161 -1.0157 3.1568 0.1764 43495TIP3 OH295589 7.577 6.179 0.697 -0.3540 0.1797 -0.0287 43495TIP3 H195590 7.631 6.120 0.749 -0.9858 -0.5676 -0.2039 43495TIP3 H295591 7.572 6.260 0.749 0.7130 0.1724 0.0995 43496TIP3 OH295592 3.186 0.705 2.054 -0.6485 -0.0716 0.1689 43496TIP3 H195593 3.276 0.701 2.087 -0.1165 2.4183 -0.7766 43496TIP3 H295594 3.134 0.734 2.129 -0.2192 1.0060 0.0616 43497TIP3 OH295595 11.226 4.181 1.513 -0.5495 -0.0927 -0.5009 43497TIP3 H195596 11.235 4.228 1.596 -4.3203 0.2897 -0.1174 43497TIP3 H295597 11.187 4.245 1.453 -0.1588 -1.0663 -1.8640 43498TIP3 OH295598 2.663 2.588 3.387 0.1453 0.4950 -0.5051 43498TIP3 H195599 2.735 2.627 3.436 -0.4477 1.0093 -0.0424 43498TIP3 H295600 2.671 2.494 3.403 1.1821 0.4592 -1.0979 43499TIP3 OH295601 0.094 2.702 13.084 0.0778 0.2284 0.1568 43499TIP3 H195602 0.177 2.749 13.092 0.3386 -0.4613 1.9847 43499TIP3 H295603 0.118 2.616 13.049 0.2756 -0.2729 1.4780 43500TIP3 OH295604 11.040 0.693 4.008 0.2819 -0.4304 0.3900 43500TIP3 H195605 11.122 0.666 3.967 -0.7591 -1.0512 -1.4136 43500TIP3 H295606 11.005 0.613 4.047 0.8941 0.0027 1.9098 43501TIP3 OH295607 12.150 9.400 2.748 -0.0493 -0.4332 -0.5195 43501TIP3 H195608 12.094 9.399 2.670 1.9008 2.2641 -2.1106 43501TIP3 H295609 12.098 9.447 2.814 -0.7666 -0.5560 -0.9829 43502TIP3 OH295610 11.461 7.853 10.110 0.5185 0.6753 0.6195 43502TIP3 H195611 11.400 7.909 10.157 -1.3532 0.4322 -1.3814 43502TIP3 H295612 11.469 7.775 10.164 -2.7557 -0.2534 -0.0431 43503TIP3 OH295613 10.399 10.780 9.702 0.1349 -0.2024 -0.2207 43503TIP3 H195614 10.452 10.825 9.768 0.3061 -1.2667 0.4091 43503TIP3 H295615 10.460 10.760 9.631 0.2095 -0.0007 -0.2115 43504TIP3 OH295616 12.011 2.935 9.705 -0.3522 -0.0054 0.0446 43504TIP3 H195617 12.071 2.888 9.762 0.7852 0.8990 -0.3609 43504TIP3 H295618 12.009 2.885 9.624 -0.7310 -0.4369 0.3189 43505TIP3 OH295619 10.067 6.676 8.488 0.4491 0.0593 -0.6899 43505TIP3 H195620 10.101 6.763 8.465 -1.1164 0.8612 -0.1454 43505TIP3 H295621 10.012 6.692 8.564 -0.3187 -1.3363 -0.9260 43506TIP3 OH295622 2.408 4.397 0.304 -0.2703 -0.6044 0.2587 43506TIP3 H195623 2.407 4.308 0.270 0.7824 -0.4664 -0.1773 43506TIP3 H295624 2.449 4.449 0.235 0.2188 0.0006 0.9784 43507TIP3 OH295625 11.772 10.771 4.616 0.7586 0.2490 0.0686 43507TIP3 H195626 11.806 10.703 4.559 0.7637 -0.2401 0.6519 43507TIP3 H295627 11.682 10.746 4.633 0.5281 0.7900 -0.3181 43508TIP3 OH295628 2.433 9.817 2.460 -0.6005 0.8521 -0.1083 43508TIP3 H195629 2.472 9.757 2.396 1.4853 2.7040 -0.6897 43508TIP3 H295630 2.357 9.854 2.416 -0.9455 -0.1208 -0.3517 43509TIP3 OH295631 1.568 5.498 11.964 0.3321 0.1253 0.3408 43509TIP3 H195632 1.542 5.589 11.981 -1.5925 -0.3875 0.3623 43509TIP3 H295633 1.556 5.487 11.870 -0.3113 -0.3478 0.4725 43510TIP3 OH295634 3.094 3.453 14.133 -0.1540 0.4451 -0.1721 43510TIP3 H195635 3.162 3.515 14.109 0.3590 -0.0858 -0.1066 43510TIP3 H295636 3.014 3.488 14.092 0.3144 0.6331 -0.9432 43511TIP3 OH295637 9.055 1.928 14.104 -0.5716 -0.0946 -0.1186 43511TIP3 H195638 9.028 2.005 14.154 0.5182 0.8306 -0.8875 43511TIP3 H295639 8.988 1.862 14.122 0.7455 -0.5891 4.2168 43512TIP3 OH295640 10.314 2.447 10.064 0.1075 0.1343 -0.3747 43512TIP3 H195641 10.309 2.354 10.087 -0.1205 0.5312 1.2774 43512TIP3 H295642 10.308 2.493 10.147 0.5930 1.6394 -1.1353 43513TIP3 OH295643 1.163 0.745 11.548 0.2189 -0.0511 0.0684 43513TIP3 H195644 1.218 0.670 11.573 -0.5409 -0.9446 -0.8690 43513TIP3 H295645 1.120 0.771 11.630 1.4521 0.1897 0.6603 43514TIP3 OH295646 6.796 1.720 11.890 0.8191 -0.0920 0.0114 43514TIP3 H195647 6.702 1.705 11.902 0.7391 -0.8176 -1.3617 43514TIP3 H295648 6.824 1.764 11.971 -0.3923 -1.2604 1.1117 43515TIP3 OH295649 0.271 8.338 2.992 -0.1307 -0.4559 -0.0207 43515TIP3 H195650 0.343 8.276 2.989 0.3552 0.0590 0.6997 43515TIP3 H295651 0.192 8.283 2.998 0.2826 -1.0063 0.4958 43516TIP3 OH295652 9.869 2.598 12.206 0.2720 0.1032 -0.1849 43516TIP3 H195653 9.937 2.610 12.140 0.2400 0.1525 -0.2085 43516TIP3 H295654 9.918 2.597 12.289 0.3935 -0.7269 -0.2640 43517TIP3 OH295655 7.417 3.537 2.285 -0.5351 0.6469 -0.4073 43517TIP3 H195656 7.380 3.604 2.229 1.8834 0.7202 -2.0686 43517TIP3 H295657 7.434 3.463 2.227 -0.4761 -0.3184 0.7998 43518TIP3 OH295658 0.848 10.195 2.815 -0.4657 -0.2066 0.1551 43518TIP3 H195659 0.902 10.269 2.845 -0.1748 -0.2698 -0.2021 43518TIP3 H295660 0.868 10.188 2.721 -1.7734 0.3472 -0.1872 43519TIP3 OH295661 4.582 1.165 1.844 0.5724 0.3658 0.2617 43519TIP3 H195662 4.621 1.252 1.855 -1.0898 1.0027 1.5698 43519TIP3 H295663 4.496 1.182 1.804 0.2687 -0.6906 0.4366 43520TIP3 OH295664 10.791 2.695 8.646 0.1644 -0.5987 -0.3625 43520TIP3 H195665 10.728 2.757 8.683 -2.2621 -2.8486 -0.4685 43520TIP3 H295666 10.877 2.734 8.664 -1.1943 3.5220 -1.7783 43521TIP3 OH295667 11.494 2.675 1.625 -0.0778 -0.1771 0.0404 43521TIP3 H195668 11.407 2.652 1.658 0.1408 -0.6714 0.2912 43521TIP3 H295669 11.500 2.770 1.637 0.5456 -0.4734 2.8524 43522TIP3 OH295670 0.222 9.115 2.490 0.0149 0.5169 0.1890 43522TIP3 H195671 0.136 9.075 2.492 -0.4223 1.3904 3.2367 43522TIP3 H295672 0.276 9.061 2.548 1.0382 0.9663 -0.3057 43523TIP3 OH295673 1.523 9.458 11.492 0.1895 -0.2869 -0.0535 43523TIP3 H195674 1.611 9.493 11.500 -0.1352 1.3010 -2.3436 43523TIP3 H295675 1.535 9.372 11.452 0.7311 -0.5463 0.6516 43524TIP3 OH295676 0.172 8.363 1.998 -0.1306 0.0739 0.8965 43524TIP3 H195677 0.102 8.337 2.058 -0.8204 -0.6601 -0.1924 43524TIP3 H295678 0.135 8.351 1.911 1.0208 0.6352 0.3053 43525TIP3 OH295679 11.770 6.527 11.132 0.7627 -0.0705 -0.0663 43525TIP3 H195680 11.838 6.532 11.199 1.2199 -1.9210 -0.3411 43525TIP3 H295681 11.730 6.441 11.143 -0.2316 0.2054 -1.1675 43526TIP3 OH295682 0.323 3.117 10.748 -0.3260 -0.5176 -0.4194 43526TIP3 H195683 0.400 3.156 10.706 -0.1812 -1.5216 -1.1498 43526TIP3 H295684 0.278 3.071 10.676 -2.5590 1.4464 -0.3798 43527TIP3 OH295685 8.502 1.619 12.668 -0.1628 0.3972 -0.1782 43527TIP3 H195686 8.576 1.564 12.692 0.3822 0.1830 -2.1080 43527TIP3 H295687 8.474 1.661 12.749 0.2410 -1.7147 1.1130 43528TIP3 OH295688 1.751 9.012 3.290 0.7999 -0.1419 -0.1618 43528TIP3 H195689 1.837 8.978 3.266 0.3853 -0.0267 -1.8921 43528TIP3 H295690 1.689 8.955 3.244 -0.2032 -1.5240 2.6039 43529TIP3 OH295691 8.869 10.192 2.029 -0.6297 0.4362 0.2872 43529TIP3 H195692 8.856 10.278 2.068 -0.8537 -0.6296 2.8001 43529TIP3 H295693 8.943 10.154 2.077 0.2879 -0.3288 -1.6249 43530TIP3 OH295694 6.502 7.687 9.631 -0.3711 0.4596 0.6964 43530TIP3 H195695 6.528 7.778 9.644 0.9719 0.5776 -2.1570 43530TIP3 H295696 6.446 7.689 9.554 0.9301 -1.2916 -0.3638 43531TIP3 OH295697 11.804 8.899 9.387 0.1115 0.0044 0.1161 43531TIP3 H195698 11.805 8.810 9.351 1.2102 -0.2638 0.7672 43531TIP3 H295699 11.791 8.955 9.310 1.2054 -0.6203 -0.5564 43532TIP3 OH295700 3.997 6.631 10.891 0.3588 0.3304 -0.7226 43532TIP3 H195701 4.036 6.679 10.965 -0.8388 2.0629 -1.1502 43532TIP3 H295702 3.915 6.677 10.873 -0.3844 -1.3269 -1.8237 43533TIP3 OH295703 3.851 3.991 10.177 -0.7159 0.2109 0.0909 43533TIP3 H195704 3.812 4.073 10.207 -0.6620 -0.4456 2.0886 43533TIP3 H295705 3.830 3.928 10.246 1.4557 -0.8337 -0.1266 43534TIP3 OH295706 11.476 10.937 4.788 0.0417 -0.6316 -0.0260 43534TIP3 H195707 11.483 10.989 4.868 -1.2045 0.1328 -0.3800 43534TIP3 H295708 11.493 10.847 4.816 -0.9154 -0.4518 1.2112 43535TIP3 OH295709 0.348 9.374 3.211 0.3367 0.6252 0.2941 43535TIP3 H195710 0.363 9.288 3.171 2.7255 0.1289 2.0408 43535TIP3 H295711 0.422 9.427 3.183 -1.2641 2.3230 -1.0272 43536TIP3 OH295712 11.150 8.732 9.838 0.2531 -0.4328 0.3683 43536TIP3 H195713 11.159 8.659 9.777 1.9542 -0.5976 0.7798 43536TIP3 H295714 11.196 8.704 9.916 1.9723 1.5002 0.1336 43537TIP3 OH295715 7.214 1.804 11.939 -0.2188 -0.2130 0.2177 43537TIP3 H195716 7.254 1.736 11.993 2.2491 0.0320 -1.1504 43537TIP3 H295717 7.146 1.759 11.889 -1.0007 -0.8904 1.8313 43538TIP3 OH295718 7.405 5.435 4.488 0.0032 -0.8756 -0.3199 43538TIP3 H195719 7.419 5.340 4.495 1.9355 -0.5903 0.3688 43538TIP3 H295720 7.452 5.461 4.409 1.2000 -0.2518 0.5540 43539TIP3 OH295721 5.539 4.500 10.845 -0.1539 0.0559 0.3340 43539TIP3 H195722 5.471 4.556 10.807 -1.1739 -1.0000 0.5573 43539TIP3 H295723 5.498 4.461 10.922 0.9104 -0.1460 0.8151 43540TIP3 OH295724 0.170 6.631 9.683 -0.0242 -0.2829 0.4483 43540TIP3 H195725 0.085 6.631 9.728 0.3212 0.9170 1.1347 43540TIP3 H295726 0.232 6.665 9.748 0.6024 0.8655 -0.7148 43541TIP3 OH295727 10.380 3.620 11.598 0.2976 -0.2770 -0.8067 43541TIP3 H195728 10.310 3.672 11.637 0.5076 -1.0610 0.7071 43541TIP3 H295729 10.371 3.534 11.638 0.9537 -0.9519 -2.0476 43542TIP3 OH295730 9.268 0.937 12.150 0.2046 0.0947 -0.5426 43542TIP3 H195731 9.290 0.932 12.057 0.4148 1.5830 -0.5909 43542TIP3 H295732 9.285 0.848 12.183 0.0134 -0.4851 -1.9339 43543TIP3 OH295733 4.464 11.563 13.180 0.1087 -0.0760 -0.2960 43543TIP3 H195734 4.520 11.601 13.112 1.8875 -0.1926 1.0043 43543TIP3 H295735 4.512 11.485 13.209 -1.7070 -1.3038 -0.4190 43544TIP3 OH295736 3.821 5.318 9.676 -0.1295 -0.1395 0.1153 43544TIP3 H195737 3.773 5.301 9.757 0.5298 0.2062 0.5901 43544TIP3 H295738 3.757 5.303 9.606 -0.3821 -1.6575 0.6314 43545TIP3 OH295739 4.800 1.521 8.660 -0.3203 0.3497 0.0415 43545TIP3 H195740 4.751 1.490 8.584 -0.1100 -0.2513 0.1382 43545TIP3 H295741 4.739 1.515 8.733 -0.7807 1.7103 -0.2067 43546TIP3 OH295742 10.287 0.232 12.577 -0.1740 0.1887 0.2113 43546TIP3 H195743 10.263 0.220 12.669 -0.9616 0.0676 -0.0044 43546TIP3 H295744 10.366 0.179 12.566 -0.7067 -0.7050 0.5403 43547TIP3 OH295745 3.266 6.294 10.416 -0.2018 -0.4432 -0.4596 43547TIP3 H195746 3.356 6.261 10.410 -0.7769 -2.1988 -0.1565 43547TIP3 H295747 3.228 6.243 10.488 -0.8909 1.6615 0.7329 43548TIP3 OH295748 2.421 4.596 14.090 0.6141 -0.1234 -0.7248 43548TIP3 H195749 2.482 4.557 14.028 2.0891 1.0784 -0.0939 43548TIP3 H295750 2.353 4.529 14.103 0.8293 -0.8021 -2.7921 43549TIP3 OH295751 10.847 8.007 1.973 0.7064 -0.0648 0.2619 43549TIP3 H195752 10.864 7.914 1.959 -0.3021 -0.1222 -0.7311 43549TIP3 H295753 10.856 8.046 1.886 -0.1300 0.5598 0.4482 43550TIP3 OH295754 2.845 0.601 13.909 0.4582 -0.7598 -0.1696 43550TIP3 H195755 2.864 0.536 13.841 1.5544 -1.7065 0.9805 43550TIP3 H295756 2.918 0.663 13.904 -0.2119 -0.0149 -0.7917 43551TIP3 OH295757 5.388 9.160 0.311 0.1518 -0.1785 -0.4551 43551TIP3 H195758 5.355 9.157 0.221 -1.1348 -0.6876 0.0080 43551TIP3 H295759 5.318 9.119 0.363 1.5849 -1.4364 0.5709 43552TIP3 OH295760 6.321 8.829 1.209 0.2054 0.0635 -0.5611 43552TIP3 H195761 6.287 8.749 1.249 0.2138 -0.2273 -1.1228 43552TIP3 H295762 6.244 8.886 1.202 0.0956 -0.0916 -0.6310 43553TIP3 OH295763 6.950 6.252 11.721 0.3129 -0.1207 -0.2623 43553TIP3 H195764 6.981 6.256 11.812 0.7350 0.1996 -0.4194 43553TIP3 H295765 6.861 6.218 11.728 0.6151 -0.8296 0.2100 43554TIP3 OH295766 5.869 10.708 3.097 0.3774 -0.4210 0.1523 43554TIP3 H195767 5.872 10.717 3.193 -1.1447 1.5649 0.0663 43554TIP3 H295768 5.776 10.709 3.075 0.7326 0.3194 -1.4455 43555TIP3 OH295769 9.401 0.557 2.567 0.5603 0.2226 0.1802 43555TIP3 H195770 9.371 0.562 2.658 -0.2768 -1.5597 0.0363 43555TIP3 H295771 9.431 0.467 2.556 3.1097 1.0964 -0.6090 43556TIP3 OH295772 10.488 4.283 13.221 -0.4631 0.3545 0.3352 43556TIP3 H195773 10.543 4.279 13.143 1.0885 -2.7112 1.3933 43556TIP3 H295774 10.471 4.191 13.244 -1.6381 1.1260 3.0478 43557TIP3 OH295775 7.845 11.956 11.132 0.6540 -0.7766 -0.0814 43557TIP3 H195776 7.794 11.905 11.069 -3.0056 -0.9640 2.6719 43557TIP3 H295777 7.854 11.898 11.208 0.6561 0.9569 1.3170 43558TIP3 OH295778 0.613 2.867 12.934 0.7191 0.0831 -1.0302 43558TIP3 H195779 0.595 2.932 12.865 -0.3957 1.2492 0.2948 43558TIP3 H295780 0.666 2.914 12.998 2.3298 -1.1948 -1.3652 43559TIP3 OH295781 10.991 8.355 12.376 -0.5213 0.6376 0.8574 43559TIP3 H195782 10.902 8.378 12.348 -0.4553 1.7088 1.4735 43559TIP3 H295783 11.040 8.346 12.295 -0.6650 2.3008 0.5526 43560TIP3 OH295784 9.196 1.775 11.201 -0.7949 0.4163 0.0431 43560TIP3 H195785 9.134 1.801 11.269 -1.1546 -2.4148 0.9312 43560TIP3 H295786 9.282 1.787 11.241 -0.9136 0.7663 0.1978 43561TIP3 OH295787 8.401 11.259 11.145 -0.0253 0.0572 -0.3269 43561TIP3 H195788 8.355 11.175 11.136 2.0603 -1.3488 1.0313 43561TIP3 H295789 8.419 11.287 11.056 1.2109 -2.1809 -0.8608 43562TIP3 OH295790 12.054 5.375 0.301 -0.1599 -0.3026 0.0832 43562TIP3 H195791 12.062 5.466 0.273 0.2519 -0.2398 0.3936 43562TIP3 H295792 12.132 5.360 0.355 -0.3441 -0.7705 0.2198 43563TIP3 OH295793 2.855 10.655 9.811 0.0707 -0.0325 0.0525 43563TIP3 H195794 2.821 10.655 9.901 0.2428 -0.5098 0.1210 43563TIP3 H295795 2.816 10.732 9.771 1.2643 1.1408 1.0223 43564TIP3 OH295796 1.074 8.969 12.165 0.1527 0.3821 0.4049 43564TIP3 H195797 1.100 9.059 12.146 -0.3743 0.2430 -1.1716 43564TIP3 H295798 1.156 8.920 12.168 0.3997 0.8106 0.5825 43565TIP3 OH295799 12.210 8.313 2.990 0.6690 0.1260 0.0941 43565TIP3 H195800 12.158 8.278 2.918 -1.5616 0.4966 1.4241 43565TIP3 H295801 0.012 8.244 3.011 -0.3980 -1.0637 -0.4975 43566TIP3 OH295802 5.816 11.812 3.125 -0.3225 -0.3620 0.0986 43566TIP3 H195803 5.773 11.726 3.127 1.6265 -1.3888 -0.0154 43566TIP3 H295804 5.904 11.796 3.158 0.0048 1.6710 0.3317 43567TIP3 OH295805 3.965 10.334 13.254 -0.4582 -0.9195 -0.2832 43567TIP3 H195806 3.910 10.261 13.283 -1.0776 -0.5601 -0.5294 43567TIP3 H295807 3.914 10.376 13.185 -0.3511 0.0701 0.2201 43568TIP3 OH295808 10.007 3.405 11.313 0.4723 -0.1922 0.2733 43568TIP3 H195809 10.070 3.452 11.259 3.0031 -0.8198 2.4772 43568TIP3 H295810 9.935 3.467 11.325 2.4626 2.1426 0.8979 43569TIP3 OH295811 0.028 5.667 3.587 -0.0979 1.0986 0.0381 43569TIP3 H195812 12.231 5.612 3.639 -0.5458 0.5654 -1.0011 43569TIP3 H295813 0.098 5.692 3.648 -0.6967 0.6507 0.9366 43570TIP3 OH295814 11.950 11.495 14.172 0.4082 -0.3301 0.0829 43570TIP3 H195815 11.952 11.535 14.085 0.2465 0.0429 0.2510 43570TIP3 H295816 11.860 11.464 14.183 0.2110 0.3710 0.4565 43571TIP3 OH295817 10.709 5.647 1.381 -0.0741 -0.1988 -0.6298 43571TIP3 H195818 10.752 5.721 1.424 -0.5604 -0.0207 -0.4493 43571TIP3 H295819 10.689 5.678 1.293 -0.3856 -0.0754 -0.5155 43572TIP3 OH295820 11.738 8.016 3.804 -1.0024 -0.0880 -0.4216 43572TIP3 H195821 11.807 8.080 3.788 -1.6616 0.7508 -0.0128 43572TIP3 H295822 11.667 8.043 3.745 -0.7225 -1.3915 -1.3993 43573TIP3 OH295823 10.039 0.244 11.685 0.4097 1.0063 -0.5145 43573TIP3 H195824 10.084 0.173 11.639 -0.2447 -0.8583 1.5568 43573TIP3 H295825 10.082 0.248 11.771 -1.1444 1.4936 0.2728 43574TIP3 OH295826 9.446 8.099 2.711 0.3180 0.1463 0.5292 43574TIP3 H195827 9.403 8.019 2.681 0.7734 -0.6015 1.8395 43574TIP3 H295828 9.376 8.165 2.710 -0.6123 -0.7864 1.5374 43575TIP3 OH295829 11.241 0.461 3.438 0.2893 -0.3534 0.2601 43575TIP3 H195830 11.169 0.521 3.457 0.5558 -0.7761 3.2195 43575TIP3 H295831 11.306 0.514 3.392 -0.1334 1.2573 1.4220 43576TIP3 OH295832 8.664 1.433 3.376 -0.2851 0.3171 -0.0213 43576TIP3 H195833 8.727 1.482 3.323 0.0448 0.2108 0.2724 43576TIP3 H295834 8.650 1.352 3.327 0.6844 -0.1666 0.4746 43577TIP3 OH295835 0.641 0.269 2.341 -0.2688 0.1509 0.3440 43577TIP3 H195836 0.569 0.262 2.404 0.2445 4.2677 1.7107 43577TIP3 H295837 0.599 0.295 2.259 -0.4966 2.9091 1.2281 43578TIP3 OH295838 11.274 9.308 12.564 0.2823 -0.1366 0.4054 43578TIP3 H195839 11.300 9.366 12.636 0.0107 -0.3471 0.6737 43578TIP3 H295840 11.306 9.353 12.485 -0.8242 0.9159 0.5129 43579TIP3 OH295841 1.614 0.846 10.312 0.1218 -0.4171 0.5157 43579TIP3 H195842 1.655 0.782 10.371 0.5451 -1.4609 -0.8452 43579TIP3 H295843 1.667 0.925 10.321 0.5883 -0.7847 1.0434 43580TIP3 OH295844 2.637 3.803 12.458 0.0310 0.2278 -0.1160 43580TIP3 H195845 2.675 3.827 12.373 -0.2246 1.0170 -0.0174 43580TIP3 H295846 2.544 3.824 12.450 -0.1092 -0.2783 0.1511 43581TIP3 OH295847 0.535 7.623 2.048 -0.3426 -0.4005 0.4570 43581TIP3 H195848 0.453 7.639 2.095 -0.3625 0.3235 0.1954 43581TIP3 H295849 0.558 7.708 2.010 2.1032 0.2426 3.0141 43582TIP3 OH295850 11.151 1.526 12.070 -0.4739 0.4461 0.0543 43582TIP3 H195851 11.166 1.555 11.980 -1.1523 1.7086 0.3285 43582TIP3 H295852 11.183 1.436 12.072 -2.4324 -0.3966 -2.0426 43583TIP3 OH295853 2.794 1.824 0.134 0.5760 -0.1463 0.4710 43583TIP3 H195854 2.880 1.784 0.121 0.3572 -0.6368 0.4866 43583TIP3 H295855 2.811 1.906 0.179 1.2771 1.0891 -1.9003 43584TIP3 OH295856 4.819 5.240 9.816 0.2898 -0.3376 0.5024 43584TIP3 H195857 4.839 5.147 9.815 -2.8192 -1.1724 2.2854 43584TIP3 H295858 4.804 5.261 9.908 0.0927 1.7418 0.0615 43585TIP3 OH295859 0.454 11.615 14.117 -0.2257 -0.7237 0.3001 43585TIP3 H195860 0.446 11.685 14.182 0.2475 -0.9422 0.5995 43585TIP3 H295861 0.400 11.544 14.151 0.2420 -0.9389 0.5941 43586TIP3 OH295862 10.397 5.259 2.212 0.1900 0.4583 0.5234 43586TIP3 H195863 10.374 5.217 2.295 1.1572 -0.5734 0.2934 43586TIP3 H295864 10.313 5.275 2.169 -0.2676 0.0518 1.2461 43587TIP3 OH295865 2.516 8.688 11.673 -0.4768 0.4807 -0.4566 43587TIP3 H195866 2.547 8.699 11.763 -0.5966 -1.8749 -0.0716 43587TIP3 H295867 2.423 8.711 11.676 -0.3113 1.1463 -0.1718 43588TIP3 OH295868 3.333 1.522 3.181 0.2481 -0.2379 -0.3461 43588TIP3 H195869 3.410 1.550 3.232 -0.6284 -0.7072 1.3335 43588TIP3 H295870 3.321 1.590 3.116 2.0342 -0.1145 -0.5976 43589TIP3 OH295871 9.238 6.903 1.699 -0.5285 -0.1728 0.4122 43589TIP3 H195872 9.202 6.949 1.775 -1.3570 0.7586 -0.5175 43589TIP3 H295873 9.333 6.913 1.707 -0.5147 -1.1627 1.9621 43590TIP3 OH295874 2.899 10.391 11.399 0.8419 0.1850 -0.3908 43590TIP3 H195875 2.925 10.332 11.470 0.2130 -0.3794 -0.6123 43590TIP3 H295876 2.808 10.415 11.420 1.3271 1.6855 0.0933 43591TIP3 OH295877 4.867 0.141 0.491 0.7766 -0.2220 -0.1837 43591TIP3 H195878 4.886 0.228 0.525 0.1680 0.0206 -0.4427 43591TIP3 H295879 4.881 0.083 0.566 -0.4322 0.2953 0.4741 43592TIP3 OH295880 10.068 4.118 0.526 -0.1371 -0.1406 0.0026 43592TIP3 H195881 10.047 4.209 0.509 -0.1622 0.0512 0.9987 43592TIP3 H295882 10.001 4.069 0.478 -1.5585 0.4231 1.3028 43593TIP3 OH295883 0.398 10.955 0.352 0.1744 0.7031 0.0500 43593TIP3 H195884 0.344 10.933 0.428 0.9659 -0.8876 0.2006 43593TIP3 H295885 0.352 11.027 0.310 -0.1737 1.8226 2.1704 43594TIP3 OH295886 2.533 10.651 10.851 0.1435 -0.3565 -0.2165 43594TIP3 H195887 2.511 10.712 10.781 1.2500 0.1884 -0.0972 43594TIP3 H295888 2.451 10.640 10.899 -0.4878 -0.2910 -1.2415 43595TIP3 OH295889 6.891 5.323 1.044 -0.4250 0.0028 0.1839 43595TIP3 H195890 6.899 5.286 0.956 -0.8224 -0.7933 0.4723 43595TIP3 H295891 6.809 5.373 1.042 -0.0077 0.6915 -0.1365 43596TIP3 OH295892 10.742 11.967 11.467 0.0293 0.0658 -0.4576 43596TIP3 H195893 10.833 11.943 11.487 0.2365 1.5505 0.5156 43596TIP3 H295894 10.745 11.996 11.376 0.5328 0.1627 -0.4137 43597TIP3 OH295895 3.341 5.890 10.562 -0.1480 1.0649 0.1164 43597TIP3 H195896 3.428 5.884 10.521 1.0118 0.6829 2.4430 43597TIP3 H295897 3.290 5.821 10.520 1.6572 -0.8053 0.7653 43598TIP3 OH295898 3.130 2.573 1.046 -0.2896 -0.1085 0.1426 43598TIP3 H195899 3.048 2.587 1.094 0.7909 3.6157 1.2420 43598TIP3 H295900 3.189 2.535 1.111 -0.0945 0.8094 0.5204 43599TIP3 OH295901 0.375 7.201 12.238 0.7778 -0.3500 0.4886 43599TIP3 H195902 0.321 7.141 12.289 1.9592 -0.2122 1.9629 43599TIP3 H295903 0.347 7.186 12.147 -1.1862 -0.8059 1.1065 43600TIP3 OH295904 5.593 10.042 13.949 -0.6189 0.3682 0.5796 43600TIP3 H195905 5.612 10.020 14.040 0.4455 0.1280 0.3028 43600TIP3 H295906 5.620 10.134 13.940 -1.2737 0.5807 0.6438 43601TIP3 OH295907 1.640 3.293 13.795 0.4003 0.2865 0.0756 43601TIP3 H195908 1.679 3.353 13.859 -0.5049 -1.3203 2.2557 43601TIP3 H295909 1.562 3.339 13.765 0.2090 0.5957 1.0097 43602TIP3 OH295910 12.130 2.869 10.725 0.4814 0.3265 0.4815 43602TIP3 H195911 12.106 2.956 10.758 3.5857 0.2370 3.5239 43602TIP3 H295912 12.153 2.884 10.634 1.9137 3.0234 1.1560 43603TIP3 OH295913 0.953 2.931 12.801 0.0020 -0.2972 0.1332 43603TIP3 H195914 0.935 2.882 12.881 -2.1945 -0.1603 -0.1941 43603TIP3 H295915 0.968 2.864 12.734 -0.1585 -0.4699 0.2693 43604TIP3 OH295916 11.312 11.964 10.300 0.1865 -0.1670 0.0807 43604TIP3 H195917 11.363 11.995 10.375 1.4976 -0.5579 -0.6145 43604TIP3 H295918 11.299 12.042 10.246 0.1083 -0.0806 0.2232 43605TIP3 OH295919 12.080 5.445 14.005 0.6050 -0.2460 -0.3634 43605TIP3 H195920 12.082 5.397 14.087 1.7392 -0.9524 -0.7875 43605TIP3 H295921 12.046 5.382 13.941 -0.4544 0.3537 -0.4286 43606TIP3 OH295922 11.513 4.490 0.998 0.2716 0.1105 0.5439 43606TIP3 H195923 11.520 4.437 0.918 -1.3211 3.5295 -2.1527 43606TIP3 H295924 11.577 4.560 0.986 -0.5434 1.1334 1.8934 43607TIP3 OH295925 7.232 11.034 0.202 0.5466 0.2814 0.3522 43607TIP3 H195926 7.253 11.101 0.266 2.4661 0.0855 -0.0179 43607TIP3 H295927 7.306 11.034 0.141 -0.5352 -0.5338 -1.0413 43608TIP3 OH295928 11.678 10.741 1.887 0.6957 0.3886 0.2709 43608TIP3 H195929 11.745 10.770 1.949 0.5677 0.3266 0.4383 43608TIP3 H295930 11.724 10.739 1.802 1.4665 -1.5462 0.6732 43609TIP3 OH295931 8.557 2.397 11.506 0.3787 0.4594 0.3689 43609TIP3 H195932 8.613 2.472 11.485 -1.1933 1.4820 -0.3548 43609TIP3 H295933 8.554 2.346 11.425 2.1932 -0.9628 1.1188 43610TIP3 OH295934 4.740 4.122 13.056 0.2329 0.2021 0.3458 43610TIP3 H195935 4.650 4.115 13.024 0.1870 0.0596 0.4996 43610TIP3 H295936 4.746 4.211 13.091 -0.0837 -0.0343 1.0223 43611TIP3 OH295937 11.557 5.573 14.104 -0.3001 -0.2455 0.3448 43611TIP3 H195938 11.623 5.591 14.170 -1.1443 1.6836 0.7393 43611TIP3 H295939 11.598 5.509 14.046 2.4903 1.8248 -0.2119 43612TIP3 OH295940 0.828 9.983 0.935 -0.0610 -0.2111 0.4090 43612TIP3 H195941 0.844 10.002 1.028 1.7067 -2.0398 0.5314 43612TIP3 H295942 0.754 9.922 0.935 0.9288 -1.4280 0.7436 43613TIP3 OH295943 5.578 8.900 1.584 0.0736 0.0828 -0.7332 43613TIP3 H195944 5.575 8.988 1.621 3.7924 0.7562 -1.5720 43613TIP3 H295945 5.527 8.906 1.504 0.0014 1.3900 -0.6146 43614TIP3 OH295946 1.613 6.538 10.856 0.3141 -0.2030 0.4537 43614TIP3 H195947 1.701 6.573 10.845 0.0809 0.1164 -0.5330 43614TIP3 H295948 1.626 6.453 10.897 0.9550 0.5597 1.9201 43615TIP3 OH295949 1.051 2.350 13.746 0.0979 -0.3897 0.0493 43615TIP3 H195950 1.036 2.441 13.722 0.8613 -0.3586 -0.3352 43615TIP3 H295951 0.970 2.323 13.790 -0.3280 0.3169 -0.2881 43616TIP3 OH295952 2.307 6.152 12.380 -0.0851 -0.9509 -0.2506 43616TIP3 H195953 2.266 6.174 12.464 1.4270 1.7731 -0.1271 43616TIP3 H295954 2.259 6.203 12.315 -1.3442 -3.1555 -1.1608 43617TIP3 OH295955 4.838 3.876 12.069 -0.1239 0.4267 0.5721 43617TIP3 H195956 4.904 3.907 12.131 -1.7548 0.6758 2.2492 43617TIP3 H295957 4.784 3.953 12.051 -1.8799 -0.4500 1.7777 43618TIP3 OH295958 2.452 4.958 12.485 0.3308 -0.2163 0.4151 43618TIP3 H195959 2.513 5.032 12.484 0.6592 -0.4867 0.2466 43618TIP3 H295960 2.433 4.941 12.393 -0.6586 0.3993 0.4943 43619TIP3 OH295961 7.879 1.248 13.416 0.0620 0.0302 0.0430 43619TIP3 H195962 7.816 1.258 13.345 -0.0744 -2.3626 -0.2527 43619TIP3 H295963 7.921 1.164 13.399 2.2435 0.8353 1.1044 43620TIP3 OH295964 5.137 10.909 0.778 0.4436 0.0171 1.0843 43620TIP3 H195965 5.118 11.003 0.778 -1.3154 -0.2844 2.0157 43620TIP3 H295966 5.171 10.891 0.866 2.9097 0.1039 0.2174 43621TIP3 OH295967 8.963 0.653 9.821 -0.3433 0.4145 0.3308 43621TIP3 H195968 9.032 0.673 9.757 -1.7600 1.5772 -0.9002 43621TIP3 H295969 8.984 0.708 9.896 -0.5140 1.5891 -0.4612 43622TIP3 OH295970 1.831 1.806 13.907 0.1531 -0.1501 0.0824 43622TIP3 H195971 1.807 1.843 13.821 1.1404 -1.1242 -0.6395 43622TIP3 H295972 1.839 1.882 13.964 0.9407 0.6547 -1.0614 43623TIP3 OH295973 11.576 2.775 13.688 0.1342 -0.7961 -0.0645 43623TIP3 H195974 11.546 2.770 13.597 3.4474 -2.3849 -1.2196 43623TIP3 H295975 11.646 2.841 13.687 -0.6259 0.1199 1.6863 43624TIP3 OH295976 5.877 10.864 11.786 0.6129 -0.1276 -0.0724 43624TIP3 H195977 5.876 10.940 11.728 -0.5020 0.2337 0.3875 43624TIP3 H295978 5.785 10.843 11.800 0.8916 -2.3720 -1.1821 43625TIP3 OH295979 3.701 10.592 11.690 0.3415 0.2565 -0.1385 43625TIP3 H195980 3.642 10.594 11.765 -0.7191 1.2338 -0.9424 43625TIP3 H295981 3.735 10.503 11.687 -2.1098 -0.7521 -0.3616 43626TIP3 OH295982 9.226 8.383 9.913 0.3027 -0.6437 -0.2438 43626TIP3 H195983 9.141 8.374 9.956 -0.4204 0.1828 -1.4520 43626TIP3 H295984 9.240 8.299 9.870 -1.3319 0.1588 -2.4960 43627TIP3 OH295985 7.851 7.549 10.000 -0.1074 0.1663 0.3530 43627TIP3 H195986 7.801 7.513 9.927 0.8434 1.1697 -0.8598 43627TIP3 H295987 7.837 7.644 9.994 1.2560 0.4063 0.4660 43628TIP3 OH295988 4.612 2.298 8.832 -0.4635 0.5016 0.2230 43628TIP3 H195989 4.703 2.326 8.822 0.1382 -0.9394 1.3788 43628TIP3 H295990 4.561 2.374 8.804 1.0686 1.1481 -1.0140 43629TIP3 OH295991 4.582 2.411 12.034 -0.9928 -0.2297 0.3027 43629TIP3 H195992 4.494 2.448 12.020 -0.9217 -0.7723 -2.0194 43629TIP3 H295993 4.637 2.487 12.053 -1.0004 0.9770 -3.5495 43630TIP3 OH295994 6.104 7.182 10.245 0.0813 -0.5224 0.3344 43630TIP3 H195995 6.152 7.114 10.198 0.9133 -0.0514 0.4824 43630TIP3 H295996 6.091 7.251 10.180 0.2798 -0.3313 0.4926 43631TIP3 OH295997 1.957 1.451 3.335 0.1093 0.7035 -0.0478 43631TIP3 H195998 1.865 1.427 3.348 0.6321 -1.2718 0.3660 43631TIP3 H295999 2.000 1.369 3.311 2.0959 1.1717 1.5958 43632TIP3 OH296000 4.809 5.411 2.254 0.3294 0.2593 -0.2222 43632TIP3 H196001 4.846 5.324 2.238 -0.7228 -0.4750 1.1190 43632TIP3 H296002 4.875 5.471 2.220 1.9116 -1.0245 0.4062 43633TIP3 OH296003 10.682 3.021 1.165 0.3507 0.0143 -0.4954 43633TIP3 H196004 10.607 2.961 1.165 0.0365 0.3994 -0.8495 43633TIP3 H296005 10.713 3.020 1.075 -0.9475 1.9557 -1.0248 43634TIP3 OH296006 11.012 8.078 13.276 0.3477 -0.0926 -0.4653 43634TIP3 H196007 10.927 8.080 13.232 0.1184 1.0811 -0.0197 43634TIP3 H296008 11.011 7.997 13.327 -0.0657 -0.6166 -1.2824 43635TIP3 OH296009 5.873 9.733 1.270 0.6991 0.6268 -0.4245 43635TIP3 H196010 5.851 9.826 1.276 0.0229 0.4365 0.2701 43635TIP3 H296011 5.968 9.729 1.283 0.5155 1.0905 1.2764 43636TIP3 OH296012 4.375 7.950 10.955 -0.4487 0.2623 0.3606 43636TIP3 H196013 4.467 7.927 10.968 0.0416 0.4935 -2.1488 43636TIP3 H296014 4.357 8.019 11.019 1.4070 0.9122 0.2128 43637TIP3 OH296015 0.046 8.609 12.238 -0.1725 0.5321 -0.1621 43637TIP3 H196016 0.125 8.578 12.194 0.0758 -0.5089 0.9735 43637TIP3 H296017 0.020 8.687 12.188 0.5235 -0.1576 -1.6551 43638TIP3 OH296018 10.925 4.169 9.989 0.0586 -0.2940 0.2908 43638TIP3 H196019 10.943 4.102 10.056 -0.1942 1.2444 1.9784 43638TIP3 H296020 10.954 4.251 10.029 -1.7016 0.9339 -0.8004 43639TIP3 OH296021 5.189 11.680 12.797 -0.3627 0.0115 0.6880 43639TIP3 H196022 5.178 11.729 12.715 -0.9767 -1.6316 -0.2591 43639TIP3 H296023 5.158 11.740 12.865 0.6589 1.6064 -0.2072 43640TIP3 OH296024 9.554 11.706 10.124 -0.1367 0.3940 -0.7469 43640TIP3 H196025 9.568 11.613 10.111 2.3368 0.2662 1.9157 43640TIP3 H296026 9.565 11.745 10.037 -0.3980 -1.6473 -1.7542 43641TIP3 OH296027 9.291 6.275 11.382 0.0945 -0.0462 0.2073 43641TIP3 H196028 9.369 6.264 11.436 0.0409 -1.5471 0.0407 43641TIP3 H296029 9.230 6.208 11.414 -1.2452 1.2667 0.5064 43642TIP3 OH296030 5.204 9.207 3.827 -0.0817 -0.3949 0.0865 43642TIP3 H196031 5.160 9.243 3.904 0.0547 0.2117 -0.1076 43642TIP3 H296032 5.134 9.166 3.776 -0.2212 -0.5291 0.3874 43643TIP3 OH296033 6.145 8.467 8.990 -0.2782 0.0450 0.9172 43643TIP3 H196034 6.054 8.489 9.009 -0.6330 -0.3362 -0.2581 43643TIP3 H296035 6.142 8.423 8.905 1.0552 0.4907 0.6098 43644TIP3 OH296036 11.187 6.332 5.485 -0.0045 -0.1401 0.5214 43644TIP3 H196037 11.222 6.245 5.469 0.0767 0.0245 -0.2488 43644TIP3 H296038 11.256 6.377 5.534 0.5228 -0.0793 -0.2683 43645TIP3 OH296039 1.432 1.154 3.743 0.0780 -0.0763 0.2734 43645TIP3 H196040 1.471 1.183 3.660 0.1088 0.6175 0.5227 43645TIP3 H296041 1.338 1.150 3.725 0.0241 0.6366 0.3599 43646TIP3 OH296042 1.853 8.232 12.871 -0.0598 0.7761 -0.3929 43646TIP3 H196043 1.939 8.252 12.833 0.9183 -1.4537 0.4855 43646TIP3 H296044 1.823 8.154 12.825 -0.9807 0.7316 0.2538 43647TIP3 OH296045 2.541 4.364 9.539 0.3879 -0.2586 -0.0550 43647TIP3 H196046 2.590 4.359 9.457 2.5470 0.9681 1.0661 43647TIP3 H296047 2.530 4.458 9.555 0.9623 -0.4188 1.5348 43648TIP3 OH296048 9.194 8.447 0.369 -0.1225 -0.3185 -0.5238 43648TIP3 H196049 9.233 8.366 0.402 -1.2223 -0.2252 1.1328 43648TIP3 H296050 9.261 8.484 0.311 1.2300 -1.3865 0.2898 43649TIP3 OH296051 2.537 12.080 2.895 -0.1188 0.5926 -0.0755 43649TIP3 H196052 2.613 12.027 2.874 0.0252 1.5229 -2.0819 43649TIP3 H296053 2.565 12.133 2.970 0.3032 -0.8513 0.8301 43650TIP3 OH296054 2.007 1.010 3.814 0.4867 0.2297 -0.3290 43650TIP3 H196055 1.913 0.993 3.821 0.1925 2.2454 1.8779 43650TIP3 H296056 2.014 1.104 3.797 2.1143 -0.1211 -1.9003 43651TIP3 OH296057 0.775 4.698 10.906 0.3926 -0.5276 -0.4931 43651TIP3 H196058 0.723 4.617 10.908 1.6558 -1.3427 0.3513 43651TIP3 H296059 0.842 4.685 10.972 0.4989 1.3246 -0.2056 43652TIP3 OH296060 9.370 10.619 10.501 -0.3545 -0.2384 -0.1191 43652TIP3 H196061 9.346 10.711 10.498 -0.1121 -0.0292 2.3362 43652TIP3 H296062 9.306 10.579 10.559 0.1232 -1.4351 -0.3721 43653TIP3 OH296063 11.004 11.369 0.009 0.5350 -0.5081 0.7832 43653TIP3 H196064 10.940 11.400 14.178 -0.1030 -1.8910 0.7048 43653TIP3 H296065 10.988 11.421 0.087 -1.6496 -1.7262 1.2165 43654TIP3 OH296066 2.181 2.549 4.124 0.3410 0.0404 -0.6201 43654TIP3 H196067 2.198 2.489 4.050 -0.5887 0.1281 -0.9192 43654TIP3 H296068 2.142 2.626 4.083 1.3068 0.7637 -0.2018 43655TIP3 OH296069 7.665 12.173 0.919 0.4983 -0.2114 -0.4554 43655TIP3 H196070 7.580 12.218 0.919 1.2853 1.5188 -3.1818 43655TIP3 H296071 7.646 12.087 0.881 -0.0562 0.1678 -1.0633 43656TIP3 OH296072 5.009 3.341 2.208 -0.5546 -0.5282 0.1301 43656TIP3 H196073 4.915 3.361 2.202 -0.6249 -0.4885 1.1250 43656TIP3 H296074 5.051 3.409 2.155 -1.0348 0.0169 0.4275 43657TIP3 OH296075 3.383 8.317 13.073 0.5749 0.4817 -0.2352 43657TIP3 H196076 3.461 8.271 13.040 -0.0138 -0.6599 -0.0898 43657TIP3 H296077 3.311 8.256 13.057 0.2084 -0.0776 2.9829 43658TIP3 OH296078 10.366 10.996 0.464 -0.0607 -0.7153 0.1475 43658TIP3 H196079 10.441 10.942 0.489 -0.3256 -1.2556 -0.2083 43658TIP3 H296080 10.392 11.085 0.488 0.4653 -0.9718 0.5480 43659TIP3 OH296081 1.766 1.829 12.486 0.7240 -0.8411 0.1371 43659TIP3 H196082 1.675 1.804 12.472 0.8266 -0.6732 -0.9143 43659TIP3 H296083 1.795 1.774 12.558 -0.6818 0.2684 1.6383 43660TIP3 OH296084 5.837 3.256 11.718 -0.4063 -0.1348 0.3843 43660TIP3 H196085 5.747 3.230 11.738 -0.4772 0.4412 0.8336 43660TIP3 H296086 5.887 3.174 11.720 -0.9061 -0.4471 0.2020 43661TIP3 OH296087 8.773 2.500 2.571 -0.1448 0.0231 -0.6152 43661TIP3 H196088 8.700 2.438 2.570 -1.4184 1.3958 0.9563 43661TIP3 H296089 8.837 2.460 2.630 -1.6775 0.8602 1.7537 43662TIP3 OH296090 0.991 4.160 4.454 0.0813 0.3733 0.3769 43662TIP3 H196091 0.964 4.133 4.542 -0.7678 -0.4003 -0.1031 43662TIP3 H296092 0.997 4.079 4.405 1.2422 0.7392 -0.1122 43663TIP3 OH296093 10.354 4.240 13.809 0.5690 -0.0257 -0.3337 43663TIP3 H196094 10.446 4.252 13.784 0.9789 -1.4013 0.4244 43663TIP3 H296095 10.354 4.249 13.904 0.0465 -0.8026 -0.2596 43664TIP3 OH296096 11.334 10.500 1.352 -0.4347 -0.3628 0.4773 43664TIP3 H196097 11.321 10.593 1.334 -0.6474 -0.5859 -0.6403 43664TIP3 H296098 11.286 10.483 1.432 -0.1837 0.5442 0.8263 43665TIP3 OH296099 1.155 10.210 5.010 0.4947 -0.0600 0.0124 43665TIP3 H196100 1.079 10.216 4.953 -0.5710 1.0336 1.4622 43665TIP3 H296101 1.178 10.117 5.010 0.1047 -0.1812 -1.5949 43666TIP3 OH296102 11.091 12.187 10.587 -0.0267 0.2725 -0.2303 43666TIP3 H196103 11.109 0.019 10.598 2.2671 -0.1715 0.4072 43666TIP3 H296104 11.021 12.184 10.521 -1.3161 2.4530 0.9177 43667TIP3 OH296105 3.614 1.825 3.457 0.0043 -0.0257 -0.1961 43667TIP3 H196106 3.673 1.762 3.414 0.1270 -0.7736 1.0104 43667TIP3 H296107 3.527 1.804 3.422 -0.2266 -2.0199 1.3498 43668TIP3 OH296108 4.253 4.480 3.501 0.1264 -1.0548 -0.4806 43668TIP3 H196109 4.163 4.452 3.485 0.0775 -0.3734 -1.4936 43668TIP3 H296110 4.306 4.428 3.440 0.2986 -0.7515 -0.5987 43669TIP3 OH296111 3.590 2.577 13.710 -0.1448 -0.4489 0.0621 43669TIP3 H196112 3.575 2.485 13.687 1.3374 -1.0108 1.2295 43669TIP3 H296113 3.685 2.585 13.719 -0.3775 0.5920 2.2886 43670TIP3 OH296114 1.355 7.377 3.772 0.9877 0.0345 -0.0058 43670TIP3 H196115 1.407 7.301 3.746 0.2982 -1.8009 3.4133 43670TIP3 H296116 1.418 7.437 3.812 1.1262 0.0579 -0.2528 43671TIP3 OH296117 11.524 8.869 10.734 0.1254 -0.2616 0.7418 43671TIP3 H196118 11.552 8.961 10.725 0.6750 -0.5849 -1.2456 43671TIP3 H296119 11.456 8.858 10.668 -0.2202 -1.2067 1.2328 43672TIP3 OH296120 0.392 1.889 12.236 -0.4835 0.0864 -0.1863 43672TIP3 H196121 0.327 1.942 12.189 -0.2537 0.4415 -0.1045 43672TIP3 H296122 0.382 1.914 12.328 -0.1310 0.2520 -0.1923 43673TIP3 OH296123 2.279 1.057 10.399 0.0471 -0.1169 0.4193 43673TIP3 H196124 2.336 1.015 10.464 -0.4495 1.4384 1.9475 43673TIP3 H296125 2.211 0.992 10.382 -0.1306 -0.3637 1.9198 43674TIP3 OH296126 8.252 3.510 11.431 0.0989 -0.2592 0.5262 43674TIP3 H196127 8.341 3.543 11.438 0.3818 -0.3176 -1.8920 43674TIP3 H296128 8.197 3.585 11.452 0.7135 -0.0657 1.4866 43675TIP3 OH296129 3.475 9.843 4.578 0.1210 0.6048 0.2044 43675TIP3 H196130 3.565 9.811 4.575 -0.3159 -0.6639 -0.1839 43675TIP3 H296131 3.482 9.933 4.610 1.5566 0.6799 -0.2727 43676TIP3 OH296132 0.744 1.959 2.345 0.2107 -0.0926 0.2788 43676TIP3 H196133 0.792 1.981 2.265 0.8546 -1.4129 0.2651 43676TIP3 H296134 0.654 1.948 2.317 0.6661 -2.0370 -0.6020 43677TIP3 OH296135 1.001 11.939 9.760 0.5808 0.1171 -0.1643 43677TIP3 H196136 1.077 11.997 9.749 0.6687 0.6072 2.4006 43677TIP3 H296137 0.939 11.991 9.811 0.4785 -1.8628 1.8417 43678TIP3 OH296138 0.781 11.070 0.041 -0.5997 0.1981 -0.5337 43678TIP3 H196139 0.708 11.067 0.104 0.4603 -0.3646 0.7279 43678TIP3 H296140 0.740 11.082 14.189 -2.1597 -0.0001 0.1656 43679TIP3 OH296141 5.795 6.391 4.090 -0.0519 -0.2560 -0.3298 43679TIP3 H196142 5.755 6.321 4.142 -1.0387 -0.4255 -1.2907 43679TIP3 H296143 5.882 6.403 4.130 -1.1370 0.3631 2.0362 43680TIP3 OH296144 7.329 5.060 0.732 -0.2192 -0.3203 -0.2466 43680TIP3 H196145 7.258 5.103 0.684 -0.1573 0.4324 0.3268 43680TIP3 H296146 7.407 5.078 0.679 -0.2443 0.0114 -0.1745 43681TIP3 OH296147 8.610 2.585 10.686 0.4324 0.3163 -0.4369 43681TIP3 H196148 8.632 2.511 10.629 -1.3969 0.1433 -0.9669 43681TIP3 H296149 8.601 2.659 10.626 -0.5230 0.3467 -0.2637 43682TIP3 OH296150 9.717 2.505 13.221 0.3988 -0.0075 0.3736 43682TIP3 H196151 9.631 2.474 13.246 0.2980 -0.3605 -0.3655 43682TIP3 H296152 9.701 2.590 13.179 -0.2018 -1.8667 -3.7001 43683TIP3 OH296153 3.987 0.401 1.896 0.1297 -0.4542 0.0882 43683TIP3 H196154 3.902 0.426 1.931 0.7209 0.6665 0.7803 43683TIP3 H296155 3.994 0.307 1.916 -0.5603 -0.3619 0.8397 43684TIP3 OH296156 10.298 10.823 10.690 0.4176 -0.0120 -0.8655 43684TIP3 H196157 10.273 10.745 10.741 -0.2365 1.4070 1.1038 43684TIP3 H296158 10.386 10.804 10.659 1.2921 -0.5616 1.7482 43685TIP3 OH296159 12.048 5.928 3.766 -0.2019 0.0463 0.3890 43685TIP3 H196160 12.071 5.958 3.854 2.9967 0.5764 -0.5017 43685TIP3 H296161 12.127 5.942 3.715 -0.5679 -4.1005 -1.6616 43686TIP3 OH296162 2.476 2.915 3.324 -0.0016 -0.0372 0.0745 43686TIP3 H196163 2.448 2.981 3.260 -0.7631 1.2615 1.6692 43686TIP3 H296164 2.523 2.850 3.272 0.4928 1.5806 -1.6301 43687TIP3 OH296165 7.486 3.280 1.468 0.6672 -0.0676 0.1143 43687TIP3 H196166 7.498 3.196 1.424 0.4980 0.4700 -1.0089 43687TIP3 H296167 7.489 3.345 1.397 0.9611 0.8923 0.9683 43688TIP3 OH296168 7.071 11.207 9.938 0.0613 0.2632 -0.2068 43688TIP3 H196169 7.102 11.154 9.865 0.7269 0.2654 0.0680 43688TIP3 H296170 7.064 11.295 9.902 -0.0460 0.1809 -0.3890 43689TIP3 OH296171 7.868 7.954 0.714 -0.5146 1.0095 0.0696 43689TIP3 H196172 7.910 8.036 0.689 4.7875 -0.5204 2.5148 43689TIP3 H296173 7.896 7.891 0.648 0.3932 0.1317 1.2280 43690TIP3 OH296174 0.930 10.173 2.548 -0.0844 0.6955 -0.1411 43690TIP3 H196175 1.012 10.197 2.506 0.4851 -1.3705 -0.3542 43690TIP3 H296176 0.862 10.196 2.485 0.6057 -0.4875 -1.3759 43691TIP3 OH296177 8.867 0.395 8.808 0.2858 -0.2682 0.1015 43691TIP3 H196178 8.810 0.318 8.801 -1.5159 1.1002 -1.2747 43691TIP3 H296179 8.950 0.360 8.841 -0.5658 -2.7296 -0.1207 43692TIP3 OH296180 6.489 11.736 11.338 -0.1286 -0.4224 -0.2761 43692TIP3 H196181 6.521 11.666 11.394 -2.1207 -1.1048 0.0901 43692TIP3 H296182 6.535 11.814 11.368 1.4239 -1.3803 -0.0536 43693TIP3 OH296183 4.216 1.159 3.021 -0.1676 -0.5080 0.1937 43693TIP3 H196184 4.306 1.183 3.044 -0.3667 0.3501 0.1416 43693TIP3 H296185 4.177 1.132 3.104 -1.0461 3.1105 1.1533 43694TIP3 OH296186 7.483 0.396 12.400 0.0753 0.6204 -0.3573 43694TIP3 H196187 7.439 0.459 12.456 0.8671 0.9241 -0.0533 43694TIP3 H296188 7.436 0.314 12.414 -1.2613 1.2249 -1.1205 43695TIP3 OH296189 10.192 10.381 1.316 0.1088 -0.2658 0.1466 43695TIP3 H196190 10.171 10.331 1.237 1.4473 -1.2665 0.3841 43695TIP3 H296191 10.117 10.439 1.329 -1.0123 -1.4535 -0.7621 43696TIP3 OH296192 4.760 4.491 11.690 0.3680 -0.1605 -0.3636 43696TIP3 H196193 4.774 4.416 11.749 -1.2010 -0.2478 -0.0619 43696TIP3 H296194 4.847 4.531 11.682 0.7667 -0.5380 1.4896 43697TIP3 OH296195 3.362 8.716 9.731 0.1967 0.3286 -0.4420 43697TIP3 H196196 3.338 8.770 9.806 -0.3589 0.3956 -0.6635 43697TIP3 H296197 3.451 8.685 9.751 1.6118 3.3520 -1.4114 43698TIP3 OH296198 0.532 10.367 10.066 -0.6092 0.4716 -0.4121 43698TIP3 H196199 0.588 10.290 10.058 0.0197 0.9423 -0.5971 43698TIP3 H296200 0.575 10.434 10.014 0.7973 2.0511 2.5205 43699TIP3 OH296201 7.247 5.909 9.643 -0.2604 -0.6073 0.3955 43699TIP3 H196202 7.167 5.957 9.623 -0.2056 1.4906 4.1826 43699TIP3 H296203 7.316 5.957 9.596 -0.9291 -1.1716 -1.2269 43700TIP3 OH296204 2.519 11.263 13.780 0.0792 -0.5566 0.1779 43700TIP3 H196205 2.558 11.336 13.829 -1.2432 0.9290 -0.8910 43700TIP3 H296206 2.585 11.194 13.785 2.0311 1.1739 0.0320 43701TIP3 OH296207 8.490 0.489 0.133 0.3241 0.5518 -0.0375 43701TIP3 H196208 8.466 0.510 0.043 -0.3154 3.3261 0.6942 43701TIP3 H296209 8.431 0.542 0.187 0.9671 -0.7163 2.0218 43702TIP3 OH296210 11.506 9.170 0.826 -0.1435 0.3258 -0.2781 43702TIP3 H196211 11.537 9.195 0.913 1.5278 -1.4762 -0.3032 43702TIP3 H296212 11.527 9.245 0.771 -1.3462 1.5543 0.8305 43703TIP3 OH296213 3.513 4.004 0.094 -0.3837 -0.1050 -0.0171 43703TIP3 H196214 3.462 3.924 0.080 -0.8636 0.1098 0.4774 43703TIP3 H296215 3.493 4.030 0.184 0.4647 0.0843 0.1281 43704TIP3 OH296216 6.814 1.894 14.186 0.2420 -0.1712 -0.0323 43704TIP3 H196217 6.777 1.839 0.022 2.8085 0.5737 2.0655 43704TIP3 H296218 6.818 1.836 14.110 0.0357 -1.9327 1.2272 43705TIP3 OH296219 5.885 12.212 13.026 -0.0155 0.1091 0.3908 43705TIP3 H196220 5.921 12.199 12.939 0.0982 1.3499 0.2266 43705TIP3 H296221 5.799 12.250 13.010 -0.7844 -1.3980 0.8061 43706TIP3 OH296222 2.182 3.943 4.695 0.0281 0.2231 0.1421 43706TIP3 H196223 2.265 3.959 4.740 -0.9030 0.9219 1.6771 43706TIP3 H296224 2.181 4.005 4.623 0.0311 1.5278 1.2346 43707TIP3 OH296225 8.523 1.672 11.863 -0.0515 0.2822 -0.0341 43707TIP3 H196226 8.612 1.663 11.898 -0.0865 -1.1358 -0.2300 43707TIP3 H296227 8.475 1.717 11.933 0.4307 -0.4470 0.7998 43708TIP3 OH296228 5.985 2.256 12.735 -0.0097 0.6914 -0.4512 43708TIP3 H196229 5.945 2.246 12.648 -4.5269 0.3605 1.3812 43708TIP3 H296230 6.028 2.172 12.751 2.3664 1.3100 -2.8394 43709TIP3 OH296231 3.543 3.603 13.807 -0.3953 -0.6232 0.1503 43709TIP3 H196232 3.476 3.534 13.813 1.7937 -2.9036 -0.1858 43709TIP3 H296233 3.581 3.608 13.894 -0.1525 -0.2315 0.0231 43710TIP3 OH296234 1.829 7.664 8.831 0.2314 0.3798 0.5259 43710TIP3 H196235 1.874 7.729 8.884 -1.2367 2.1140 -0.2488 43710TIP3 H296236 1.880 7.659 8.750 -1.2877 2.9882 -0.7160 43711TIP3 OH296237 10.745 10.703 1.522 0.1739 -0.0695 0.4241 43711TIP3 H196238 10.712 10.729 1.435 0.6686 -0.3930 0.1376 43711TIP3 H296239 10.782 10.616 1.508 0.1174 -0.1854 0.9979 43712TIP3 OH296240 11.476 0.548 4.175 0.2980 0.8843 -0.0886 43712TIP3 H196241 11.409 0.611 4.149 0.5355 0.3293 -2.2184 43712TIP3 H296242 11.516 0.520 4.093 0.4546 -1.7657 0.8010 43713TIP3 OH296243 4.968 4.714 14.129 -0.0494 0.1021 0.5680 43713TIP3 H196244 5.048 4.699 14.180 -0.3488 -1.3794 0.6317 43713TIP3 H296245 4.969 4.645 14.063 -0.1889 1.3847 -0.8239 43714TIP3 OH296246 8.337 9.020 11.491 -0.6400 -0.1759 -0.5454 43714TIP3 H196247 8.343 8.992 11.400 -0.5898 -1.9574 -0.0284 43714TIP3 H296248 8.291 9.104 11.488 -0.6646 -0.2265 -2.1937 43715TIP3 OH296249 2.608 3.790 4.612 0.1325 -0.1514 0.3408 43715TIP3 H196250 2.635 3.713 4.562 -2.5893 -1.9503 1.4724 43715TIP3 H296251 2.628 3.769 4.703 -1.5529 -0.0113 0.7793 43716TIP3 OH296252 1.097 3.641 12.183 -0.3209 -0.7320 -0.1485 43716TIP3 H196253 1.096 3.733 12.211 -0.9452 -0.8401 0.2100 43716TIP3 H296254 1.176 3.633 12.129 0.8387 -0.4526 1.4243 43717TIP3 OH296255 8.156 2.276 2.029 -0.5532 -0.0268 -0.5366 43717TIP3 H196256 8.237 2.281 1.977 0.1336 0.5508 0.5465 43717TIP3 H296257 8.087 2.299 1.967 0.3864 2.1225 -0.8682 43718TIP3 OH296258 5.010 2.938 9.848 -0.6905 -0.0329 0.6272 43718TIP3 H196259 5.104 2.951 9.860 -0.6484 -0.1127 0.3764 43718TIP3 H296260 5.003 2.891 9.765 -0.9714 0.2311 0.5037 43719TIP3 OH296261 6.964 0.328 9.679 -0.3617 -0.1626 -0.0971 43719TIP3 H196262 6.884 0.278 9.664 1.0130 -2.3260 -0.6247 43719TIP3 H296263 6.961 0.351 9.772 -0.5661 -2.1948 0.4409 43720TIP3 OH296264 2.773 4.266 0.719 0.2755 0.1065 0.2729 43720TIP3 H196265 2.851 4.318 0.741 1.0812 -0.8255 -0.3216 43720TIP3 H296266 2.718 4.326 0.668 1.3397 0.2987 -0.6936 43721TIP3 OH296267 0.648 3.020 5.184 0.9248 -0.1676 0.3175 43721TIP3 H196268 0.666 3.024 5.278 -0.7297 -0.6831 0.6858 43721TIP3 H296269 0.622 3.109 5.159 1.6133 0.0269 0.2864 43722TIP3 OH296270 11.096 9.880 10.592 -0.0004 0.1159 0.8832 43722TIP3 H196271 11.184 9.903 10.561 -0.1009 -0.9999 -0.3408 43722TIP3 H296272 11.111 9.834 10.675 0.6088 -0.2181 0.6000 43723TIP3 OH296273 6.993 10.706 9.240 -0.1098 0.1047 -0.4643 43723TIP3 H196274 7.040 10.742 9.315 0.7062 1.5656 -1.6153 43723TIP3 H296275 6.991 10.778 9.176 0.2254 -1.4074 -2.2817 43724TIP3 OH296276 10.288 10.273 2.279 -0.5314 0.3672 -0.2749 43724TIP3 H196277 10.239 10.196 2.307 -1.0592 0.5120 -0.7639 43724TIP3 H296278 10.250 10.345 2.329 0.1107 0.2825 0.3449 43725TIP3 OH296279 3.740 5.546 1.090 -0.2223 -0.4644 0.5437 43725TIP3 H196280 3.705 5.461 1.117 -0.5966 -0.2621 0.7075 43725TIP3 H296281 3.766 5.588 1.172 3.0562 -1.7100 0.2782 43726TIP3 OH296282 6.804 9.650 13.681 -1.4614 -0.2277 -0.6310 43726TIP3 H196283 6.867 9.722 13.685 -0.9649 -0.7132 0.9341 43726TIP3 H296284 6.806 9.621 13.590 -0.1840 0.4325 -0.8258 43727TIP3 OH296285 6.830 11.956 10.720 -0.3207 -0.5831 -0.1483 43727TIP3 H196286 6.843 11.926 10.630 1.1643 -0.4416 0.0015 43727TIP3 H296287 6.822 12.051 10.713 -1.9876 -0.7103 -0.2984 43728TIP3 OH296288 6.517 3.476 10.866 -0.1617 0.2405 -0.1379 43728TIP3 H196289 6.545 3.402 10.921 -1.8758 -0.3523 0.0061 43728TIP3 H296290 6.507 3.548 10.927 -2.9944 -0.6591 0.6315 43729TIP3 OH296291 5.784 1.813 2.255 0.1103 -0.4097 0.3214 43729TIP3 H196292 5.853 1.875 2.277 0.6141 -1.6999 2.7416 43729TIP3 H296293 5.703 1.860 2.272 0.4523 0.0249 0.7629 43730TIP3 OH296294 3.914 8.172 5.073 0.5391 -0.3052 1.0461 43730TIP3 H196295 4.004 8.186 5.044 0.3028 -2.1545 -0.8130 43730TIP3 H296296 3.889 8.088 5.034 -2.7155 1.1329 -0.3551 43731TIP3 OH296297 7.161 3.687 9.199 0.5440 0.0931 -0.1040 43731TIP3 H196298 7.123 3.709 9.115 -0.6658 -1.6254 -0.0449 43731TIP3 H296299 7.107 3.733 9.263 0.9983 0.7837 -0.2020 43732TIP3 OH296300 5.128 8.933 12.466 -0.4233 -0.4778 0.4661 43732TIP3 H196301 5.125 8.962 12.374 0.8935 -0.6957 0.3473 43732TIP3 H296302 5.036 8.921 12.489 -0.7430 -1.6515 -1.2156 43733TIP3 OH296303 11.749 12.093 0.787 0.3797 -0.1887 0.0601 43733TIP3 H196304 11.669 12.042 0.795 -0.3823 0.9643 -0.0104 43733TIP3 H296305 11.774 12.112 0.878 0.8387 -0.9267 0.0971 43734TIP3 OH296306 9.474 6.667 3.909 0.3254 -0.3715 -0.3467 43734TIP3 H196307 9.482 6.737 3.974 -0.0345 -1.7080 1.2048 43734TIP3 H296308 9.407 6.699 3.848 1.1191 1.1782 -0.4662 43735TIP3 OH296309 12.081 1.900 4.386 0.2833 0.0565 0.5547 43735TIP3 H196310 12.144 1.924 4.454 -0.5783 -1.2197 1.8650 43735TIP3 H296311 12.108 1.813 4.358 2.3080 1.5977 -2.8582 43736TIP3 OH296312 7.129 11.957 9.342 -0.0667 -0.0154 -0.2333 43736TIP3 H196313 7.175 12.027 9.389 0.8774 -2.1600 2.3521 43736TIP3 H296314 7.036 11.977 9.354 0.1798 0.9410 0.1830 43737TIP3 OH296315 9.595 1.872 3.391 -0.2530 0.2309 -0.1278 43737TIP3 H196316 9.611 1.957 3.349 1.1128 0.2975 0.4921 43737TIP3 H296317 9.655 1.812 3.346 -2.1947 -0.7491 -1.5359 43738TIP3 OH296318 1.179 4.575 4.233 0.0394 0.5130 0.5735 43738TIP3 H196319 1.177 4.607 4.143 -0.4811 -1.4651 -0.1735 43738TIP3 H296320 1.272 4.569 4.254 0.1812 0.5127 -0.0245 43739TIP3 OH296321 8.136 10.223 4.240 -0.4168 0.5711 -0.0768 43739TIP3 H196322 8.081 10.241 4.164 1.0861 -1.6075 -1.8473 43739TIP3 H296323 8.204 10.290 4.237 -0.1870 0.3161 -0.8955 43740TIP3 OH296324 6.089 12.142 1.967 0.0417 0.1202 -0.3280 43740TIP3 H196325 6.168 12.188 1.996 0.7053 -0.0953 -1.7133 43740TIP3 H296326 6.095 12.143 1.871 -0.1764 -2.4047 -0.4204 43741TIP3 OH296327 5.488 2.934 2.787 -0.2392 0.4510 -0.2509 43741TIP3 H196328 5.527 2.847 2.779 -0.6976 0.3749 -1.9010 43741TIP3 H296329 5.415 2.922 2.848 1.3242 0.2867 1.6888 43742TIP3 OH296330 1.052 8.233 9.414 -0.6302 0.1928 1.0085 43742TIP3 H196331 1.018 8.311 9.458 1.0706 0.9455 1.0417 43742TIP3 H296332 1.068 8.261 9.324 -2.2958 -0.8260 0.3233 43743TIP3 OH296333 4.654 7.658 3.358 0.0563 0.3459 -0.1094 43743TIP3 H196334 4.719 7.711 3.311 -0.7359 0.3301 -1.2576 43743TIP3 H296335 4.573 7.672 3.310 -0.6433 -0.1943 0.8945 43744TIP3 OH296336 9.707 4.822 10.934 0.0531 -0.2132 -0.4153 43744TIP3 H196337 9.749 4.738 10.918 1.8751 0.7574 -0.9535 43744TIP3 H296338 9.755 4.859 11.008 -1.1103 0.1213 0.1909 43745TIP3 OH296339 1.658 10.903 2.997 -0.3224 0.4644 -0.1389 43745TIP3 H196340 1.649 10.812 3.024 -1.1467 -0.0155 -1.9074 43745TIP3 H296341 1.752 10.921 3.003 -0.0098 -0.8606 -0.7919 43746TIP3 OH296342 3.531 6.362 6.604 -0.5026 0.8511 0.0627 43746TIP3 H196343 3.589 6.342 6.677 -1.1058 -0.1586 0.2814 43746TIP3 H296344 3.443 6.364 6.642 -0.8391 0.1499 -0.6502 43747TIP3 OH296345 0.135 3.961 3.838 0.1918 -0.2282 0.0332 43747TIP3 H196346 0.115 3.949 3.931 -1.1449 -1.0628 -0.3438 43747TIP3 H296347 0.196 4.035 3.836 -0.5306 0.4419 1.4982 43748TIP3 OH296348 1.352 6.428 13.931 -0.3250 -0.7535 -0.0479 43748TIP3 H196349 1.353 6.500 13.868 -2.5454 0.2197 0.9324 43748TIP3 H296350 1.365 6.470 14.016 -4.1594 -1.0104 0.8414 43749TIP3 OH296351 2.580 1.690 4.399 -0.1831 -0.2353 -0.4231 43749TIP3 H196352 2.501 1.699 4.346 -0.7583 -1.3527 0.2162 43749TIP3 H296353 2.579 1.599 4.429 0.2752 0.2706 1.2502 43750TIP3 OH296354 6.617 1.998 2.851 -0.1683 0.1778 -0.1711 43750TIP3 H196355 6.603 2.020 2.759 -2.2709 -0.5874 -0.0796 43750TIP3 H296356 6.580 1.910 2.861 2.4561 -0.9313 0.8402 43751TIP3 OH296357 8.726 0.001 12.036 -0.3477 -0.5986 -0.0850 43751TIP3 H196358 8.785 0.076 12.027 -0.1432 -0.5607 1.3160 43751TIP3 H296359 8.666 0.009 11.962 -1.1152 1.6626 0.6802 43752TIP3 OH296360 2.187 2.700 1.833 -0.1398 0.2157 -0.5227 43752TIP3 H196361 2.095 2.693 1.857 0.1606 0.6281 0.7955 43752TIP3 H296362 2.223 2.767 1.891 0.7568 0.8591 -1.7464 43753TIP3 OH296363 0.564 6.751 11.961 -0.0259 -0.3369 0.2043 43753TIP3 H196364 0.473 6.757 11.988 0.6287 1.4511 2.3687 43753TIP3 H296365 0.587 6.840 11.935 1.2390 -0.6317 0.2489 43754TIP3 OH296366 1.876 9.793 8.861 0.8081 -0.5533 -0.7129 43754TIP3 H196367 1.819 9.773 8.787 -0.3340 1.5023 -0.4601 43754TIP3 H296368 1.896 9.886 8.852 1.9535 -0.6263 0.7031 43755TIP3 OH296369 6.261 8.989 4.490 -0.2101 0.3597 -0.4555 43755TIP3 H196370 6.231 9.050 4.423 -0.1974 -0.3253 -1.0995 43755TIP3 H296371 6.308 8.922 4.441 1.0495 0.6031 0.3788 43756TIP3 OH296372 10.701 4.806 9.072 0.7335 0.1388 0.0644 43756TIP3 H196373 10.642 4.745 9.117 1.7255 -1.0809 -0.2339 43756TIP3 H296374 10.648 4.842 9.001 0.5816 -1.7049 -0.8320 43757TIP3 OH296375 6.197 3.339 3.899 -0.3512 0.0922 0.5189 43757TIP3 H196376 6.251 3.319 3.976 -0.8282 0.9790 1.1142 43757TIP3 H296377 6.254 3.391 3.843 -0.2952 0.2551 0.7236 43758TIP3 OH296378 9.909 9.130 12.580 0.1330 0.1113 -0.4535 43758TIP3 H196379 9.814 9.121 12.566 -0.5400 2.8920 1.4654 43758TIP3 H296380 9.942 9.161 12.496 -1.2568 2.1298 -0.3346 43759TIP3 OH296381 7.452 3.968 13.664 -0.0060 0.0925 -0.1885 43759TIP3 H196382 7.443 3.880 13.701 -0.0318 0.1415 -0.0782 43759TIP3 H296383 7.519 3.958 13.597 1.4826 0.3883 1.1793 43760TIP3 OH296384 2.483 8.305 11.202 0.0690 0.6707 -0.3139 43760TIP3 H196385 2.451 8.215 11.209 -0.2875 0.7202 -1.1908 43760TIP3 H296386 2.578 8.295 11.192 0.3103 0.5030 1.6309 43761TIP3 OH296387 6.582 6.889 3.616 -0.6481 -0.0727 0.5262 43761TIP3 H196388 6.628 6.973 3.615 1.9339 -1.3325 1.5444 43761TIP3 H296389 6.567 6.871 3.709 0.0678 -1.3065 0.4289 43762TIP3 OH296390 7.139 1.675 0.004 -0.0353 0.4373 -0.2253 43762TIP3 H196391 7.060 1.727 14.224 1.2063 2.4898 -0.0245 43762TIP3 H296392 7.172 1.659 14.148 -0.3665 0.0638 -0.2837 43763TIP3 OH296393 7.528 6.788 14.114 0.2900 0.5145 0.2424 43763TIP3 H196394 7.588 6.740 14.056 1.0088 0.4483 1.0265 43763TIP3 H296395 7.444 6.745 14.101 0.9652 -1.1790 1.1163 43764TIP3 OH296396 6.989 2.660 12.479 0.3892 -0.1957 0.3466 43764TIP3 H196397 6.934 2.727 12.438 1.1359 0.6989 0.7609 43764TIP3 H296398 6.956 2.652 12.568 0.4283 -0.2284 0.3579 43765TIP3 OH296399 7.659 1.698 1.751 -0.2138 -0.3634 0.1206 43765TIP3 H196400 7.659 1.607 1.782 2.4356 0.0155 1.5298 43765TIP3 H296401 7.739 1.706 1.700 -0.0097 1.3487 0.6401 43766TIP3 OH296402 7.477 3.995 11.071 0.1934 0.5986 0.0147 43766TIP3 H196403 7.385 3.973 11.054 -0.0402 1.7004 -0.1629 43766TIP3 H296404 7.522 3.978 10.988 -0.2039 1.9457 -0.4896 43767TIP3 OH296405 2.415 7.462 13.335 -0.2903 0.1441 0.3076 43767TIP3 H196406 2.326 7.469 13.301 0.6384 -0.3691 -2.5171 43767TIP3 H296407 2.424 7.370 13.359 -0.8701 0.4591 1.8857 43768TIP3 OH296408 0.815 6.252 0.527 -0.4188 0.4130 0.1460 43768TIP3 H196409 0.843 6.165 0.499 -0.1602 -0.0372 1.7354 43768TIP3 H296410 0.801 6.300 0.445 -0.1775 -0.9885 -0.7454 43769TIP3 OH296411 2.638 7.810 9.964 0.3292 0.4585 0.5641 43769TIP3 H196412 2.550 7.844 9.981 -0.0964 -0.8973 1.1791 43769TIP3 H296413 2.624 7.733 9.909 1.3112 1.4863 -1.2099 43770TIP3 OH296414 11.518 6.416 3.020 0.7727 -0.2487 0.9328 43770TIP3 H196415 11.519 6.375 2.934 0.8723 -0.4034 1.0078 43770TIP3 H296416 11.538 6.345 3.081 -1.1938 -0.5629 1.2782 43771TIP3 OH296417 11.421 3.243 4.626 0.1611 0.2545 0.2141 43771TIP3 H196418 11.336 3.229 4.585 0.1158 0.6982 0.1519 43771TIP3 H296419 11.474 3.286 4.559 0.1630 0.7587 0.5302 43772TIP3 OH296420 7.870 7.213 0.966 0.8240 0.0092 0.2246 43772TIP3 H196421 7.869 7.191 1.059 -0.4633 2.0833 0.7672 43772TIP3 H296422 7.922 7.144 0.926 1.1183 -1.1423 2.4221 43773TIP3 OH296423 9.427 8.275 8.567 0.4057 -0.1406 0.2627 43773TIP3 H196424 9.506 8.259 8.514 0.7548 -1.7011 1.1971 43773TIP3 H296425 9.355 8.269 8.504 0.9320 -0.2476 -0.3412 43774TIP3 OH296426 11.613 11.642 13.481 0.1896 -0.1707 -0.5743 43774TIP3 H196427 11.595 11.561 13.433 0.7215 -0.5322 -0.1736 43774TIP3 H296428 11.536 11.655 13.536 0.0014 -0.2757 -0.8104 43775TIP3 OH296429 4.933 2.745 10.922 0.3237 0.6598 0.0805 43775TIP3 H196430 4.908 2.791 10.842 -1.4476 -0.8923 -0.3588 43775TIP3 H296431 4.997 2.802 10.964 -2.9722 4.4620 0.5444 43776TIP3 OH296432 1.670 11.646 13.163 0.6673 0.4153 -0.0251 43776TIP3 H196433 1.760 11.655 13.195 0.5412 1.4132 0.0808 43776TIP3 H296434 1.633 11.734 13.170 -0.6063 -0.1592 0.7831 43777TIP3 OH296435 8.392 3.857 13.838 0.1460 -0.0276 0.1972 43777TIP3 H196436 8.341 3.893 13.766 -0.5955 -1.3097 0.0431 43777TIP3 H296437 8.464 3.918 13.850 -1.6162 2.0920 0.6852 43778TIP3 OH296438 12.244 6.513 0.052 0.0032 0.5794 -0.5410 43778TIP3 H196439 0.061 6.526 14.231 -0.1990 -0.3672 -1.0842 43778TIP3 H296440 12.172 6.517 14.222 -0.1872 -1.3224 -0.5001 43779TIP3 OH296441 6.520 0.696 4.951 0.0301 -0.0014 -0.6416 43779TIP3 H196442 6.594 0.731 5.000 1.8442 -2.5919 -1.3799 43779TIP3 H296443 6.463 0.658 5.018 0.3264 0.2888 -0.2208 43780TIP3 OH296444 10.151 4.682 13.253 0.1013 -0.0746 -0.8458 43780TIP3 H196445 10.148 4.711 13.162 0.4484 0.7499 -0.6009 43780TIP3 H296446 10.219 4.736 13.293 -0.7950 0.3336 0.1671 43781TIP3 OH296447 3.347 11.848 1.923 0.6467 -0.8690 0.1565 43781TIP3 H196448 3.343 11.785 1.994 -0.2289 1.4004 2.2490 43781TIP3 H296449 3.256 11.869 1.904 0.9286 0.2565 -0.0235 43782TIP3 OH296450 5.361 3.078 10.432 -0.2622 0.5381 0.5909 43782TIP3 H196451 5.307 3.136 10.378 0.2091 0.5019 0.0710 43782TIP3 H296452 5.437 3.059 10.378 -1.1888 -1.9722 -0.0085 43783TIP3 OH296453 5.236 7.208 7.071 -0.1739 -0.0814 -0.0655 43783TIP3 H196454 5.180 7.162 7.009 -0.6654 0.0637 0.2528 43783TIP3 H296455 5.184 7.211 7.152 1.2452 -2.0749 1.0079 43784TIP3 OH296456 3.228 8.407 13.275 0.0277 0.5267 -0.4813 43784TIP3 H196457 3.165 8.335 13.269 -0.3373 0.8654 -0.7539 43784TIP3 H296458 3.285 8.395 13.200 0.1993 0.3091 -0.3190 43785TIP3 OH296459 2.623 11.378 3.105 -0.3478 -0.5989 -0.3253 43785TIP3 H196460 2.632 11.470 3.132 0.0893 -1.0623 1.2417 43785TIP3 H296461 2.680 11.370 3.028 -1.4256 0.7363 -1.3151 43786TIP3 OH296462 3.923 10.282 12.601 0.4382 -0.0408 0.5444 43786TIP3 H196463 4.002 10.330 12.627 -0.1711 0.8278 0.8503 43786TIP3 H296464 3.906 10.309 12.511 1.2110 -1.2372 0.0106 43787TIP3 OH296465 9.456 8.033 11.609 -0.2525 0.2062 0.0457 43787TIP3 H196466 9.535 7.987 11.636 -0.9982 0.0073 2.0370 43787TIP3 H296467 9.475 8.064 11.521 0.9625 -2.3137 -0.6662 43788TIP3 OH296468 10.085 11.697 10.110 -0.7045 -0.7345 0.0517 43788TIP3 H196469 10.153 11.707 10.043 0.1828 0.3668 1.0776 43788TIP3 H296470 10.104 11.613 10.152 -1.3539 -1.5058 -1.1393 43789TIP3 OH296471 1.988 1.649 10.657 -0.0285 -0.1515 -0.2819 43789TIP3 H196472 2.035 1.579 10.611 0.5298 0.4071 -0.5683 43789TIP3 H296473 2.046 1.725 10.652 -0.2777 0.1257 0.7067 43790TIP3 OH296474 5.934 3.784 2.911 -0.5547 0.3075 -0.4280 43790TIP3 H196475 5.929 3.689 2.897 -2.7554 0.3126 -0.0150 43790TIP3 H296476 6.020 3.798 2.950 -0.7716 -1.7405 0.9608 43791TIP3 OH296477 6.713 8.779 1.476 -0.5035 -0.1913 0.0166 43791TIP3 H196478 6.739 8.843 1.409 -0.1481 -0.4060 -0.0554 43791TIP3 H296479 6.638 8.819 1.519 0.8675 1.1724 1.2724 43792TIP3 OH296480 2.488 1.376 11.050 0.1715 -0.4592 0.0967 43792TIP3 H196481 2.578 1.377 11.017 0.0138 -0.6353 -0.3485 43792TIP3 H296482 2.435 1.402 10.975 -0.0961 0.3052 0.5407 43793TIP3 OH296483 3.144 3.629 10.304 0.1989 0.4329 -0.1950 43793TIP3 H196484 3.057 3.589 10.314 0.3302 0.0556 -0.5171 43793TIP3 H296485 3.140 3.708 10.357 -0.4020 0.5114 -0.3463 43794TIP3 OH296486 9.779 6.222 12.168 0.5772 0.3714 0.2355 43794TIP3 H196487 9.764 6.167 12.245 0.2104 -0.7303 -0.5972 43794TIP3 H296488 9.775 6.162 12.094 0.9358 1.4049 -0.6585 43795TIP3 OH296489 9.907 8.203 9.448 0.3730 0.0077 0.8893 43795TIP3 H196490 9.957 8.128 9.480 0.7100 0.0413 0.4555 43795TIP3 H296491 9.863 8.172 9.370 0.6377 0.3001 0.6196 43796TIP3 OH296492 2.527 8.649 10.890 -0.2354 0.0924 0.4291 43796TIP3 H196493 2.606 8.594 10.888 0.5141 1.1386 0.4125 43796TIP3 H296494 2.461 8.594 10.933 0.7411 -0.5023 1.2265 43797TIP3 OH296495 1.899 9.256 10.733 0.3441 -0.4706 0.0598 43797TIP3 H196496 1.936 9.176 10.697 1.7232 -0.1276 0.6306 43797TIP3 H296497 1.929 9.257 10.824 -1.6999 -0.5131 0.7757 43798TIP3 OH296498 1.660 2.697 4.451 -0.1551 0.4967 -0.6848 43798TIP3 H196499 1.648 2.754 4.527 0.2404 -0.0046 -0.2421 43798TIP3 H296500 1.621 2.745 4.378 0.6650 1.5849 -0.4268 43799TIP3 OH296501 6.692 4.109 4.762 0.3672 -0.2366 -0.2325 43799TIP3 H196502 6.741 4.045 4.712 -1.6753 -1.5652 -0.6499 43799TIP3 H296503 6.749 4.186 4.766 2.5486 -1.7704 -0.4144 43800TIP3 OH296504 5.688 10.511 1.036 -0.0986 0.3012 -0.7855 43800TIP3 H196505 5.624 10.558 0.983 -0.1031 0.0068 -1.0495 43800TIP3 H296506 5.700 10.564 1.114 -0.0425 0.7765 -1.1139 43801TIP3 OH296507 4.352 3.695 1.373 0.7712 -0.8441 0.1649 43801TIP3 H196508 4.326 3.777 1.414 1.7495 -0.3108 -0.2455 43801TIP3 H296509 4.286 3.632 1.401 -0.8425 0.4022 -0.6975 43802TIP3 OH296510 5.822 4.497 12.126 0.4124 -0.1264 0.5384 43802TIP3 H196511 5.908 4.469 12.093 0.1191 -2.3772 1.5023 43802TIP3 H296512 5.769 4.509 12.047 0.5080 -2.6929 -0.0096 43803TIP3 OH296513 6.313 5.196 3.352 -0.0626 0.7443 -0.2156 43803TIP3 H196514 6.241 5.237 3.305 -1.3324 -0.1356 0.8993 43803TIP3 H296515 6.285 5.194 3.443 0.6969 -0.9868 0.0273 43804TIP3 OH296516 8.206 9.915 1.296 0.1262 -0.4964 0.2899 43804TIP3 H196517 8.168 9.887 1.213 -0.7617 0.7341 0.2535 43804TIP3 H296518 8.249 9.998 1.276 1.8496 -1.2786 0.6002 43805TIP3 OH296519 7.338 9.830 2.160 0.3004 0.2667 -0.5528 43805TIP3 H196520 7.405 9.780 2.114 0.0862 -0.2287 -0.3343 43805TIP3 H296521 7.385 9.873 2.231 0.4037 -0.0230 -0.4438 43806TIP3 OH296522 6.138 8.744 9.125 0.8104 0.7128 -0.1612 43806TIP3 H196523 6.093 8.752 9.042 -0.0836 1.0642 0.3402 43806TIP3 H296524 6.180 8.658 9.122 -1.5427 -0.5355 0.1093 43807TIP3 OH296525 1.874 11.747 13.580 0.1677 0.3155 0.1117 43807TIP3 H196526 1.942 11.722 13.517 0.0588 -0.5960 0.3375 43807TIP3 H296527 1.882 11.842 13.587 0.3771 0.3994 -1.0423 43808TIP3 OH296528 10.310 1.250 11.834 0.2979 -0.3532 -0.1493 43808TIP3 H196529 10.399 1.269 11.804 -0.1630 3.1361 0.2133 43808TIP3 H296530 10.255 1.308 11.781 -1.4686 -0.6190 1.3109 43809TIP3 OH296531 9.400 6.509 1.264 -0.0848 0.2413 0.2294 43809TIP3 H196532 9.454 6.462 1.202 0.4440 0.9020 0.1771 43809TIP3 H296533 9.356 6.441 1.315 -1.6857 -0.3652 -1.8002 43810TIP3 OH296534 8.579 4.633 13.885 0.3096 0.4279 0.2739 43810TIP3 H196535 8.630 4.556 13.860 1.4016 1.2357 -0.0545 43810TIP3 H296536 8.495 4.622 13.840 0.3932 -0.6403 0.3631 43811TIP3 OH296537 2.206 10.738 1.280 0.0985 0.1313 -0.8700 43811TIP3 H196538 2.137 10.798 1.306 -0.1143 -0.9658 1.3096 43811TIP3 H296539 2.263 10.790 1.224 -2.2228 1.1756 -2.4136 43812TIP3 OH296540 6.860 2.675 10.969 -0.4782 -0.5798 0.2454 43812TIP3 H196541 6.935 2.617 10.955 -0.6553 -0.7997 0.1910 43812TIP3 H296542 6.826 2.691 10.881 1.5936 2.3781 -0.1484 43813TIP3 OH296543 3.167 12.204 13.742 -0.1548 0.6937 -0.3504 43813TIP3 H196544 3.157 12.114 13.773 -0.6658 0.7591 -0.3170 43813TIP3 H296545 3.249 12.204 13.693 0.0904 0.3230 0.0520 43814TIP3 OH296546 7.727 1.300 11.514 0.0161 -0.3324 0.4937 43814TIP3 H196547 7.721 1.351 11.595 -0.3883 -0.6132 0.6374 43814TIP3 H296548 7.636 1.289 11.485 0.1805 0.2032 -0.2722 43815TIP3 OH296549 8.871 1.886 11.307 0.1392 0.3315 0.0050 43815TIP3 H196550 8.816 1.959 11.333 1.4844 1.0289 1.0421 43815TIP3 H296551 8.822 1.808 11.333 -1.5125 0.7787 -1.5076 43816TIP3 OH296552 1.262 2.080 4.936 -0.3301 -0.3477 0.0205 43816TIP3 H196553 1.300 2.078 5.024 -3.0221 -2.6233 1.2931 43816TIP3 H296554 1.188 2.141 4.944 -0.5314 -0.4920 -0.7117 43817TIP3 OH296555 9.089 4.316 3.925 0.3906 0.6450 -0.0301 43817TIP3 H196556 9.084 4.273 3.839 2.7691 0.5667 -0.2178 43817TIP3 H296557 9.041 4.398 3.914 -0.6428 -0.0675 -0.9606 43818TIP3 OH296558 5.334 2.108 10.133 0.2364 -0.3021 0.0118 43818TIP3 H196559 5.321 2.142 10.221 0.7861 -0.0916 0.0124 43818TIP3 H296560 5.319 2.013 10.142 1.8957 -0.5330 0.6790 43819TIP3 OH296561 8.180 5.078 11.142 -0.0932 0.0520 -0.0917 43819TIP3 H196562 8.226 5.146 11.191 -0.4300 1.1780 -1.2536 43819TIP3 H296563 8.089 5.109 11.138 -0.0517 0.0869 -1.4975 43820TIP3 OH296564 4.414 10.212 13.361 0.2492 -0.6948 0.6467 43820TIP3 H196565 4.434 10.157 13.437 -2.0242 -1.3885 0.8024 43820TIP3 H296566 4.331 10.178 13.327 0.3819 0.6444 -1.1788 43821TIP3 OH296567 11.086 2.067 4.045 0.3488 0.0937 0.5038 43821TIP3 H196568 11.032 2.059 4.123 -1.5882 -0.6171 -0.8185 43821TIP3 H296569 11.135 1.985 4.042 0.4316 0.1245 0.9751 43822TIP3 OH296570 5.246 8.443 13.816 0.0592 -0.1298 0.6303 43822TIP3 H196571 5.154 8.442 13.790 0.0613 -1.2644 0.6454 43822TIP3 H296572 5.245 8.476 13.906 -0.4747 -1.4185 1.1228 43823TIP3 OH296573 11.886 2.141 3.260 0.4242 -0.2289 0.0635 43823TIP3 H196574 11.835 2.165 3.338 -0.7683 -0.2094 -0.7030 43823TIP3 H296575 11.882 2.045 3.259 0.1114 -0.2120 -0.1917 43824TIP3 OH296576 8.729 10.644 2.764 0.2931 -0.6020 0.0997 43824TIP3 H196577 8.794 10.574 2.755 0.1710 -0.6913 -0.0943 43824TIP3 H296578 8.654 10.613 2.714 0.9791 0.5933 -1.7617 43825TIP3 OH296579 9.733 2.052 13.221 -0.3993 0.6446 -0.7239 43825TIP3 H196580 9.677 1.983 13.255 -0.4310 0.7011 -0.6630 43825TIP3 H296581 9.755 2.106 13.297 -0.6679 0.9103 -0.8315 43826TIP3 OH296582 4.486 7.998 12.720 0.1625 -0.1255 0.2288 43826TIP3 H196583 4.431 7.961 12.789 2.0681 -1.0364 1.3463 43826TIP3 H296584 4.463 7.950 12.641 -0.8622 -0.2466 0.5908 43827TIP3 OH296585 1.989 2.108 13.054 -0.2046 -0.1984 0.0120 43827TIP3 H196586 1.947 2.193 13.063 -1.9630 -1.0854 0.5424 43827TIP3 H296587 1.934 2.059 12.994 0.0284 -1.4128 0.7347 43828TIP3 OH296588 9.145 3.482 11.466 -0.1744 -0.3061 0.1305 43828TIP3 H196589 9.176 3.463 11.378 -0.4306 -1.4836 0.2732 43828TIP3 H296590 9.224 3.484 11.520 -0.2464 -3.1263 0.4662 43829TIP3 OH296591 2.939 12.096 12.044 0.3467 0.2341 0.5510 43829TIP3 H196592 2.959 12.035 12.115 1.3100 -1.1877 -0.8624 43829TIP3 H296593 3.016 12.094 11.988 -0.8798 0.2403 -1.2417 43830TIP3 OH296594 0.430 7.008 3.721 -0.0523 0.4451 0.0995 43830TIP3 H196595 0.426 7.088 3.774 -0.6433 1.1136 -0.9032 43830TIP3 H296596 0.482 7.033 3.644 1.0233 -0.5838 0.4825 43831TIP3 OH296597 2.487 6.667 13.297 0.6068 0.0799 0.4116 43831TIP3 H196598 2.555 6.706 13.352 0.1430 0.9001 0.4143 43831TIP3 H296599 2.405 6.689 13.341 0.3384 -1.4975 0.7914 43832TIP3 OH296600 5.375 11.450 1.832 -0.2208 -0.1546 0.0309 43832TIP3 H196601 5.319 11.397 1.775 -0.5766 0.9633 -0.6682 43832TIP3 H296602 5.386 11.396 1.910 -3.3977 0.1135 0.8042 43833TIP3 OH296603 5.316 0.498 5.482 0.0696 -0.4531 -0.0974 43833TIP3 H196604 5.366 0.422 5.511 1.5732 0.9265 1.1469 43833TIP3 H296605 5.236 0.497 5.534 0.3126 -0.8969 0.2631 43834TIP3 OH296606 9.167 0.266 10.506 -0.2015 0.3472 -0.3757 43834TIP3 H196607 9.255 0.284 10.475 -0.9386 1.4582 -1.9452 43834TIP3 H296608 9.126 0.217 10.434 -0.9417 0.0542 0.2293 43835TIP3 OH296609 8.882 2.191 9.988 -0.0206 0.9153 -0.2249 43835TIP3 H196610 8.949 2.129 9.958 -1.5242 0.0609 -1.9933 43835TIP3 H296611 8.862 2.163 10.077 -0.0285 -0.5977 -0.6745 43836TIP3 OH296612 2.986 2.152 2.554 0.4736 -0.9750 -0.3900 43836TIP3 H196613 2.994 2.216 2.624 2.3888 -0.9379 -0.6016 43836TIP3 H296614 2.968 2.203 2.475 -1.4154 -0.9985 -0.0256 43837TIP3 OH296615 0.663 0.152 4.508 0.0648 0.2953 0.1092 43837TIP3 H196616 0.595 0.172 4.444 0.2735 0.7621 0.0319 43837TIP3 H296617 0.657 0.222 4.574 1.3361 1.1119 -0.5976 43838TIP3 OH296618 9.318 11.155 5.034 -1.0696 -0.1581 -0.0867 43838TIP3 H196619 9.240 11.209 5.048 -2.8820 -2.5862 -0.3095 43838TIP3 H296620 9.360 11.151 5.120 -2.2891 -0.4350 0.5188 43839TIP3 OH296621 4.970 1.505 5.174 0.5012 0.1878 -0.0708 43839TIP3 H196622 4.880 1.497 5.207 0.2553 2.9157 0.0938 43839TIP3 H296623 5.009 1.419 5.192 -2.1159 -1.1908 -0.3999 43840TIP3 OH296624 5.662 7.012 1.122 0.2787 0.5738 0.1276 43840TIP3 H196625 5.580 6.963 1.116 1.1479 -0.8953 -0.2766 43840TIP3 H296626 5.674 7.049 1.035 1.7360 -2.1303 -0.9276 43841TIP3 OH296627 11.072 2.923 5.232 0.2802 0.1927 0.4723 43841TIP3 H196628 11.056 2.855 5.297 0.7370 0.1007 0.4926 43841TIP3 H296629 11.168 2.929 5.226 0.2446 0.7180 0.3517 43842TIP3 OH296630 7.989 2.047 11.527 -0.1126 0.2230 -0.1840 43842TIP3 H196631 7.894 2.040 11.529 -0.0752 -0.1026 0.5611 43842TIP3 H296632 8.008 2.125 11.579 -0.0174 0.8451 -1.1258 43843TIP3 OH296633 5.102 7.266 11.370 -0.2114 -0.0875 -0.1200 43843TIP3 H196634 5.174 7.277 11.308 0.8485 -1.4067 0.8045 43843TIP3 H296635 5.030 7.319 11.335 0.2599 -0.9697 -2.5998 43844TIP3 OH296636 4.829 3.088 11.412 0.3860 -0.5841 0.3082 43844TIP3 H196637 4.803 3.104 11.322 0.0637 0.9524 0.6465 43844TIP3 H296638 4.859 3.173 11.444 -1.2772 -0.6186 2.2079 43845TIP3 OH296639 1.288 9.572 11.310 0.5335 -0.0574 0.0262 43845TIP3 H196640 1.348 9.585 11.383 -1.2864 -1.2783 1.8513 43845TIP3 H296641 1.215 9.631 11.328 -0.3217 -0.9698 -0.3361 43846TIP3 OH296642 9.651 9.438 1.459 -0.3381 0.4995 0.2000 43846TIP3 H196643 9.616 9.405 1.542 1.2868 -1.8633 0.0542 43846TIP3 H296644 9.588 9.410 1.393 -0.7955 0.9219 0.4517 43847TIP3 OH296645 0.170 4.672 9.912 0.2982 -0.1909 -0.0935 43847TIP3 H196646 0.084 4.676 9.954 -0.1391 -2.3890 -0.6349 43847TIP3 H296647 0.150 4.647 9.821 1.5475 -2.0790 0.1067 43848TIP3 OH296648 5.149 9.523 4.035 0.0359 -0.2624 0.3498 43848TIP3 H196649 5.199 9.551 4.111 -0.3320 0.1298 0.4485 43848TIP3 H296650 5.062 9.562 4.046 -0.5496 -1.5549 0.5748 43849TIP3 OH296651 5.399 0.072 10.861 0.1302 -0.3907 -0.4228 43849TIP3 H196652 5.348 0.136 10.911 1.4567 0.4758 -0.1528 43849TIP3 H296653 5.489 0.082 10.892 0.3282 -2.7564 0.0121 43850TIP3 OH296654 7.225 4.108 0.617 -0.1999 -0.0582 -0.1964 43850TIP3 H196655 7.190 4.157 0.691 -0.4368 -1.8059 0.9033 43850TIP3 H296656 7.314 4.142 0.605 -0.2494 0.4209 0.7242 43851TIP3 OH296657 6.831 4.709 12.831 0.5497 -0.4493 -0.0102 43851TIP3 H196658 6.869 4.714 12.919 3.3101 -1.7384 -1.0138 43851TIP3 H296659 6.738 4.696 12.847 1.0748 -1.7127 2.7632 43852TIP3 OH296660 10.839 9.655 3.290 0.3252 0.0433 0.1489 43852TIP3 H196661 10.800 9.570 3.271 1.3311 -0.2377 -0.7001 43852TIP3 H296662 10.852 9.655 3.385 0.0932 -0.6497 0.1823 43853TIP3 OH296663 2.538 8.770 4.966 0.0197 0.3172 0.1914 43853TIP3 H196664 2.495 8.727 4.892 -0.1507 -1.2897 1.1940 43853TIP3 H296665 2.620 8.722 4.977 -0.0168 0.4597 1.1351 43854TIP3 OH296666 4.232 10.955 8.730 0.1599 0.6894 0.0535 43854TIP3 H196667 4.244 11.013 8.655 2.7967 -1.2396 -1.1769 43854TIP3 H296668 4.216 10.869 8.691 1.1222 -0.2725 1.6592 43855TIP3 OH296669 4.330 8.876 14.018 0.7209 -0.0627 0.1097 43855TIP3 H196670 4.385 8.953 14.030 0.0696 0.3301 0.6735 43855TIP3 H296671 4.263 8.905 13.955 0.7622 -0.3267 -0.0566 43856TIP3 OH296672 6.522 1.151 9.997 -0.3983 -0.1506 0.3839 43856TIP3 H196673 6.576 1.221 9.962 -1.0489 -0.2465 -0.8824 43856TIP3 H296674 6.552 1.072 9.952 0.2347 -0.6861 1.6889 43857TIP3 OH296675 2.666 0.365 11.075 0.0047 0.5578 -0.3545 43857TIP3 H196676 2.634 0.451 11.048 -2.2078 -0.3772 -0.9399 43857TIP3 H296677 2.613 0.342 11.151 0.4401 -0.3701 -0.3094 43858TIP3 OH296678 11.985 11.678 2.723 0.6633 -0.1721 -0.0548 43858TIP3 H196679 12.044 11.608 2.696 -1.3859 -2.2272 0.5173 43858TIP3 H296680 11.946 11.647 2.805 -0.5796 1.4847 0.0432 43859TIP3 OH296681 4.377 11.012 2.890 -0.7480 0.6453 -0.1808 43859TIP3 H196682 4.286 10.993 2.867 -0.6526 0.7576 -0.6620 43859TIP3 H296683 4.410 11.064 2.817 -0.8263 2.1639 0.7923 43860TIP3 OH296684 6.246 6.487 12.526 -0.2157 0.4439 0.4741 43860TIP3 H196685 6.212 6.557 12.469 -1.5263 0.1107 0.8270 43860TIP3 H296686 6.243 6.525 12.614 -1.9150 -0.3701 0.8086 43861TIP3 OH296687 1.293 12.130 1.115 0.5756 -0.0390 -0.1975 43861TIP3 H196688 1.331 12.141 1.203 0.6308 -1.3946 -0.0322 43861TIP3 H296689 1.199 12.121 1.131 0.5547 -0.0171 -0.3072 43862TIP3 OH296690 9.012 7.694 11.998 0.1516 0.3861 0.5455 43862TIP3 H196691 9.106 7.706 11.992 -0.0078 1.1465 -0.7157 43862TIP3 H296692 9.001 7.600 12.013 1.0540 -0.1966 -1.9717 43863TIP3 OH296693 4.411 7.442 11.944 0.2315 -0.0475 -0.3516 43863TIP3 H196694 4.320 7.412 11.938 0.5092 -1.5022 1.8192 43863TIP3 H296695 4.460 7.364 11.969 1.8947 1.0114 -0.1976 43864TIP3 OH296696 5.351 11.488 5.021 -0.1280 -0.1080 -0.5588 43864TIP3 H196697 5.261 11.466 4.996 -1.9607 2.4879 2.9358 43864TIP3 H296698 5.352 11.583 5.026 2.1749 -0.1679 1.5800 43865TIP3 OH296699 4.857 5.977 14.065 0.1366 0.8258 0.1643 43865TIP3 H196700 4.802 5.905 14.037 -1.1802 0.7990 2.5793 43865TIP3 H296701 4.798 6.035 14.113 1.9218 1.5093 1.6474 43866TIP3 OH296702 2.727 6.070 11.117 -0.8444 -0.0799 -0.4840 43866TIP3 H196703 2.717 5.988 11.165 -0.3305 0.9587 1.5327 43866TIP3 H296704 2.767 6.046 11.034 0.8535 -1.6935 0.7436 43867TIP3 OH296705 6.965 7.586 4.314 0.5167 -0.6978 0.7060 43867TIP3 H196706 7.008 7.667 4.342 0.5362 -0.1750 -0.7433 43867TIP3 H296707 6.997 7.572 4.225 0.5776 -2.3614 0.9518 43868TIP3 OH296708 9.363 0.557 0.167 -0.5036 0.4466 0.7473 43868TIP3 H196709 9.420 0.500 0.219 1.9252 -0.2568 -2.3363 43868TIP3 H296710 9.291 0.501 0.140 -0.5846 0.1827 1.4993 43869TIP3 OH296711 4.307 6.501 11.653 0.2102 0.0600 0.0501 43869TIP3 H196712 4.374 6.540 11.597 1.8919 -3.8920 -1.0629 43869TIP3 H296713 4.325 6.537 11.740 1.7291 1.4942 -0.7986 43870TIP3 OH296714 10.115 0.152 9.180 0.0346 -0.0973 -0.0637 43870TIP3 H196715 10.154 0.065 9.176 -3.2723 -1.7291 0.6108 43870TIP3 H296716 10.040 0.148 9.122 -0.3440 2.2777 0.1544 43871TIP3 OH296717 2.856 2.443 9.973 0.0469 -0.2398 0.1494 43871TIP3 H196718 2.824 2.521 9.926 0.6277 0.0419 0.2032 43871TIP3 H296719 2.781 2.384 9.976 0.1654 -0.5450 -1.7268 43872TIP3 OH296720 1.368 7.627 9.849 -0.0534 0.6447 -0.1045 43872TIP3 H196721 1.327 7.582 9.923 -0.8020 -4.5535 -3.1431 43872TIP3 H296722 1.295 7.669 9.803 0.1914 2.5205 1.1059 43873TIP3 OH296723 9.024 5.062 13.872 -0.3829 0.4323 0.5498 43873TIP3 H196724 9.069 4.986 13.909 1.8680 2.2887 1.8698 43873TIP3 H296725 9.014 5.040 13.779 0.1840 -1.4566 0.8855 43874TIP3 OH296726 3.551 1.975 10.603 0.1349 0.4464 -0.0787 43874TIP3 H196727 3.640 1.953 10.629 -0.0047 2.8269 3.0574 43874TIP3 H296728 3.548 2.071 10.606 -2.4079 0.4717 -0.6326 43875TIP3 OH296729 7.046 11.596 3.275 -0.0526 -0.4092 -0.0063 43875TIP3 H196730 7.078 11.674 3.230 -0.7763 0.2661 0.6387 43875TIP3 H296731 7.024 11.535 3.204 -0.8694 0.5192 -0.5692 43876TIP3 OH296732 10.025 4.769 0.186 -0.0783 -0.2861 -0.4486 43876TIP3 H196733 9.981 4.755 0.270 0.6638 -1.3619 -0.2238 43876TIP3 H296734 9.977 4.842 0.146 -1.2148 -0.5556 0.3716 43877TIP3 OH296735 2.134 0.862 12.211 0.2272 -0.2988 0.6192 43877TIP3 H196736 2.050 0.903 12.233 0.2690 0.5445 -0.6679 43877TIP3 H296737 2.119 0.768 12.224 -2.3697 -0.7441 -3.5381 43878TIP3 OH296738 6.680 8.820 0.083 -0.0777 -0.6445 0.0995 43878TIP3 H196739 6.648 8.889 0.025 1.3221 2.6607 2.8928 43878TIP3 H296740 6.601 8.770 0.106 -1.3500 0.5802 -1.3387 43879TIP3 OH296741 4.929 9.653 4.616 0.3324 0.1386 -0.8787 43879TIP3 H196742 4.926 9.590 4.544 2.3577 1.8014 -2.5800 43879TIP3 H296743 5.017 9.691 4.611 -0.7298 3.0147 0.0486 43880TIP3 OH296744 8.255 9.585 1.369 -0.7002 -0.0598 0.4976 43880TIP3 H196745 8.202 9.571 1.291 -0.4282 0.4450 0.2097 43880TIP3 H296746 8.204 9.646 1.422 0.8761 3.0235 -1.2167 43881TIP3 OH296747 3.969 11.702 12.366 0.6188 0.2722 -0.3304 43881TIP3 H196748 4.042 11.666 12.416 -0.6971 -0.5009 1.1497 43881TIP3 H296749 3.939 11.630 12.311 0.8627 0.5260 -0.7940 43882TIP3 OH296750 11.458 11.047 2.114 0.5422 -0.4031 0.1266 43882TIP3 H196751 11.399 11.118 2.140 -0.8030 -1.3898 -0.1267 43882TIP3 H296752 11.460 11.051 2.018 1.1715 -0.1844 0.1376 43883TIP3 OH296753 6.206 9.427 12.851 -0.0857 -0.4415 0.2274 43883TIP3 H196754 6.261 9.459 12.923 1.0060 -1.7625 0.0200 43883TIP3 H296755 6.198 9.333 12.867 -0.7446 -0.5705 -0.7854 43884TIP3 OH296756 7.950 7.710 0.264 -0.2480 0.3359 -0.7333 43884TIP3 H196757 7.866 7.690 0.222 -0.4916 0.2654 -0.2164 43884TIP3 H296758 7.972 7.631 0.312 -1.0489 1.1346 1.0447 43885TIP3 OH296759 7.247 2.304 13.946 0.2080 -0.0961 -0.1323 43885TIP3 H196760 7.343 2.304 13.941 0.1953 0.2208 -0.3680 43885TIP3 H296761 7.226 2.367 14.014 0.2097 -1.1540 0.8854 43886TIP3 OH296762 3.410 9.352 4.943 -0.1748 0.2350 0.4949 43886TIP3 H196763 3.352 9.289 4.986 0.6128 0.5392 2.0792 43886TIP3 H296764 3.354 9.426 4.922 -0.5886 0.0809 1.0252 43887TIP3 OH296765 2.095 2.097 10.952 -0.0501 0.5447 0.4369 43887TIP3 H196766 2.071 2.179 10.995 -1.8630 0.2042 0.1691 43887TIP3 H296767 2.018 2.075 10.900 -0.0211 -1.8627 1.3033 43888TIP3 OH296768 11.398 9.470 0.409 -0.1643 -0.3524 0.1958 43888TIP3 H196769 11.342 9.536 0.367 -0.1060 -0.0316 0.6183 43888TIP3 H296770 11.485 9.510 0.408 -0.0336 -0.6394 -0.0026 43889TIP3 OH296771 4.738 11.681 13.462 -0.5590 0.4300 -0.2079 43889TIP3 H196772 4.687 11.633 13.527 -0.2669 -1.2272 -1.1568 43889TIP3 H296773 4.785 11.614 13.414 0.3200 1.7256 -1.2259 43890TIP3 OH296774 4.028 7.711 4.652 0.3544 0.8347 -0.5937 43890TIP3 H196775 3.948 7.681 4.695 0.1396 1.4302 -0.5755 43890TIP3 H296776 4.059 7.634 4.604 0.1602 0.4005 -0.0333 43891TIP3 OH296777 9.939 11.194 10.581 -0.1316 0.4227 0.0101 43891TIP3 H196778 9.971 11.185 10.492 -1.6513 2.1047 -0.7848 43891TIP3 H296779 9.983 11.271 10.616 1.7148 -1.1583 1.3823 43892TIP3 OH296780 9.789 4.908 3.702 -0.4951 -0.5194 0.2136 43892TIP3 H196781 9.755 4.997 3.687 -1.1837 -0.9656 -1.0747 43892TIP3 H296782 9.778 4.865 3.617 0.3069 -1.6851 0.6911 43893TIP3 OH296783 11.442 3.675 13.526 -0.8024 0.7604 0.6665 43893TIP3 H196784 11.447 3.765 13.558 -0.1968 0.0688 2.6216 43893TIP3 H296785 11.493 3.624 13.588 -0.4453 -0.8411 -0.8573 43894TIP3 OH296786 12.121 1.046 0.773 -0.5808 0.2993 -0.0872 43894TIP3 H196787 12.165 1.004 0.847 1.0800 3.3321 0.8097 43894TIP3 H296788 12.181 1.033 0.700 -0.7390 -0.0770 -0.1503 43895TIP3 OH296789 4.291 11.925 8.971 0.4508 0.9895 -0.6576 43895TIP3 H196790 4.304 11.868 9.047 -1.0778 -3.0009 -3.0907 43895TIP3 H296791 4.379 11.957 8.950 1.1958 0.5434 1.4975 43896TIP3 OH296792 0.238 7.238 11.579 0.0525 0.2236 -0.2564 43896TIP3 H196793 0.233 7.255 11.485 0.2980 0.8794 -0.1557 43896TIP3 H296794 0.331 7.230 11.598 -0.0500 -1.5458 -0.3348 43897TIP3 OH296795 10.375 11.486 11.699 -0.3740 -0.3872 0.3403 43897TIP3 H196796 10.378 11.484 11.604 -1.0379 -2.3369 0.3074 43897TIP3 H296797 10.447 11.543 11.725 -0.0464 -0.0146 -1.3135 43898TIP3 OH296798 7.387 1.863 3.468 -0.5644 0.1679 0.6541 43898TIP3 H196799 7.467 1.905 3.437 0.8637 -2.0824 1.0858 43898TIP3 H296800 7.403 1.846 3.561 -1.0156 -1.3654 0.4815 43899TIP3 OH296801 0.763 5.804 4.848 0.4216 -0.1061 0.1725 43899TIP3 H196802 0.857 5.800 4.866 0.9958 0.9316 -2.2651 43899TIP3 H296803 0.751 5.882 4.794 -2.0336 0.3887 1.2566 43900TIP3 OH296804 2.300 5.289 10.526 0.3179 -0.5434 -0.3439 43900TIP3 H196805 2.234 5.313 10.592 0.2991 0.0984 -0.5935 43900TIP3 H296806 2.267 5.206 10.490 -0.8079 0.1952 -1.0661 43901TIP3 OH296807 12.226 10.263 13.752 0.2584 0.0867 -0.1018 43901TIP3 H196808 12.187 10.340 13.794 0.2164 0.2047 -0.3556 43901TIP3 H296809 0.059 10.279 13.757 0.3203 -0.5230 1.1320 43902TIP3 OH296810 10.820 3.714 4.178 -0.5890 0.0902 -0.2601 43902TIP3 H196811 10.790 3.770 4.249 0.6524 -0.1692 0.5044 43902TIP3 H296812 10.758 3.641 4.177 1.3224 -1.8282 3.0453 43903TIP3 OH296813 5.343 9.940 11.401 -0.4890 0.0852 -0.3111 43903TIP3 H196814 5.435 9.920 11.382 -0.8870 -0.0433 -2.2584 43903TIP3 H296815 5.316 9.999 11.331 -2.3455 -1.1636 -0.7209 43904TIP3 OH296816 11.072 4.277 4.673 0.6507 -0.2192 0.1538 43904TIP3 H196817 11.060 4.207 4.609 -0.0335 -2.1004 2.1991 43904TIP3 H296818 11.146 4.249 4.726 0.3419 0.5660 1.0368 43905TIP3 OH296819 8.170 10.712 11.027 -0.7742 -0.4217 -0.0407 43905TIP3 H196820 8.240 10.729 11.089 -1.5984 1.9605 0.3610 43905TIP3 H296821 8.208 10.734 10.942 -1.1852 1.6652 0.2587 43906TIP3 OH296822 2.139 4.440 11.629 0.1519 -0.1943 -0.3515 43906TIP3 H196823 2.203 4.376 11.599 1.4631 0.2494 1.3402 43906TIP3 H296824 2.178 4.479 11.707 -1.4623 1.2974 -0.2134 43907TIP3 OH296825 7.074 0.899 13.145 0.2995 0.3001 0.4422 43907TIP3 H196826 7.001 0.880 13.086 0.7012 0.9442 -0.2780 43907TIP3 H296827 7.079 0.994 13.148 0.5601 0.2736 1.1894 43908TIP3 OH296828 2.904 10.351 9.447 0.1819 0.0327 -0.2607 43908TIP3 H196829 2.893 10.271 9.396 -0.3322 0.5758 -1.0133 43908TIP3 H296830 2.839 10.411 9.412 1.7912 1.4287 -1.0101 43909TIP3 OH296831 1.671 6.609 13.747 -0.0828 0.1623 0.6203 43909TIP3 H196832 1.603 6.543 13.730 -1.0258 1.5926 -1.6680 43909TIP3 H296833 1.753 6.559 13.749 -0.9274 -1.2842 0.7518 43910TIP3 OH296834 3.494 4.998 9.842 -0.1855 -0.1766 0.5277 43910TIP3 H196835 3.498 5.088 9.876 -0.5936 0.2510 -0.5199 43910TIP3 H296836 3.402 4.985 9.818 -0.0689 -0.7806 0.3859 43911TIP3 OH296837 8.200 7.004 11.617 0.2693 -0.8000 -0.2638 43911TIP3 H196838 8.230 7.024 11.706 -0.2111 -1.8587 0.1508 43911TIP3 H296839 8.107 6.982 11.627 -0.3740 1.1287 -1.3352 43912TIP3 OH296840 3.612 6.169 6.140 0.5130 0.5908 0.8852 43912TIP3 H196841 3.528 6.142 6.102 1.4025 -0.1744 -0.5885 43912TIP3 H296842 3.587 6.211 6.223 -1.3511 0.8179 0.2628 43913TIP3 OH296843 7.442 1.419 12.955 0.6076 -0.0100 0.2345 43913TIP3 H196844 7.500 1.425 13.031 2.0503 1.9503 -0.9339 43913TIP3 H296845 7.502 1.413 12.880 -0.7542 -0.1523 -0.8780 43914TIP3 OH296846 2.573 5.882 0.231 -0.2515 -0.0074 0.0007 43914TIP3 H196847 2.570 5.977 0.238 1.6573 0.0838 0.0028 43914TIP3 H296848 2.664 5.862 0.208 -1.0933 -1.6800 -2.3623 43915TIP3 OH296849 3.141 12.260 12.677 -0.2388 -0.4529 -0.4744 43915TIP3 H196850 3.100 0.069 12.625 -1.1859 -0.4804 0.2011 43915TIP3 H296851 3.180 12.202 12.612 -0.4916 0.0711 -1.1091 43916TIP3 OH296852 2.981 7.241 4.057 -0.8340 -0.7551 -0.1331 43916TIP3 H196853 3.056 7.204 4.010 -0.0480 -0.0754 0.5542 43916TIP3 H296854 2.977 7.332 4.027 0.4169 0.0423 1.9436 43917TIP3 OH296855 2.814 8.634 4.013 0.2559 -0.0578 0.4704 43917TIP3 H196856 2.760 8.648 3.935 2.0259 -2.0285 -1.2689 43917TIP3 H296857 2.802 8.541 4.033 -0.3083 0.4506 2.7360 43918TIP3 OH296858 8.037 9.054 11.307 0.2576 -0.0833 0.4450 43918TIP3 H196859 8.102 9.087 11.368 1.4361 -2.0722 0.3441 43918TIP3 H296860 8.081 9.053 11.222 -0.1042 -0.7954 0.2529 43919TIP3 OH296861 12.125 0.196 0.870 -0.0495 0.0881 -0.1958 43919TIP3 H196862 12.084 0.115 0.901 0.2544 -0.4184 -1.0734 43919TIP3 H296863 12.163 0.236 0.948 2.6167 -2.2241 -0.1545 43920TIP3 OH296864 4.213 0.492 4.328 -0.1383 0.5083 -0.4429 43920TIP3 H196865 4.281 0.449 4.379 0.2981 0.1073 -1.3409 43920TIP3 H296866 4.150 0.523 4.393 -0.3567 -1.2786 0.2581 43921TIP3 OH296867 1.050 8.874 13.508 0.1856 0.8164 -0.2107 43921TIP3 H196868 0.996 8.808 13.552 -0.6685 -1.2600 -3.8511 43921TIP3 H296869 1.109 8.822 13.452 0.4132 3.1087 -2.2556 43922TIP3 OH296870 10.563 1.485 11.787 -0.2054 0.0546 0.0393 43922TIP3 H196871 10.535 1.408 11.737 0.4576 0.6754 -1.3544 43922TIP3 H296872 10.651 1.463 11.817 0.4925 0.7166 -1.4336 43923TIP3 OH296873 9.282 9.734 5.347 -0.0048 -0.2571 -0.0403 43923TIP3 H196874 9.258 9.676 5.275 1.9688 0.2322 -1.1925 43923TIP3 H296875 9.199 9.768 5.380 -0.9860 0.0740 -2.5980 43924TIP3 OH296876 0.793 8.482 2.865 -0.1986 0.7934 -0.2952 43924TIP3 H196877 0.758 8.564 2.901 -1.1204 -0.8499 2.8581 43924TIP3 H296878 0.724 8.417 2.881 0.6178 -0.7137 -2.4505 43925TIP3 OH296879 9.955 10.659 0.779 -0.4407 0.2377 -0.3031 43925TIP3 H196880 9.916 10.739 0.815 -1.9196 -0.0784 -1.1118 43925TIP3 H296881 10.017 10.690 0.713 -1.5262 0.7470 -1.1312 43926TIP3 OH296882 4.371 3.134 4.122 0.0828 0.0422 0.2421 43926TIP3 H196883 4.358 3.039 4.124 0.3799 -0.0142 -0.3758 43926TIP3 H296884 4.326 3.163 4.044 -2.3529 0.8017 1.8256 43927TIP3 OH296885 7.183 11.063 2.426 0.0479 -0.5421 0.3299 43927TIP3 H196886 7.099 11.018 2.421 -0.7537 0.5727 2.5567 43927TIP3 H296887 7.180 11.127 2.355 -0.8679 -0.7089 0.2027 43928TIP3 OH296888 10.079 3.824 10.040 -0.0452 -0.3082 0.3259 43928TIP3 H196889 10.161 3.846 10.084 0.4296 -0.1295 -0.6269 43928TIP3 H296890 10.027 3.779 10.107 1.6755 -2.4008 0.3597 43929TIP3 OH296891 11.991 1.254 10.124 -0.0629 0.2262 0.8179 43929TIP3 H196892 11.909 1.283 10.164 -0.5803 0.2561 -0.2180 43929TIP3 H296893 12.059 1.284 10.184 -0.6323 2.5788 0.3900 43930TIP3 OH296894 4.441 1.378 4.399 0.0313 0.0930 -0.1339 43930TIP3 H196895 4.409 1.312 4.338 -1.2644 0.7320 -0.1743 43930TIP3 H296896 4.482 1.444 4.344 1.9674 -0.9761 -0.0477 43931TIP3 OH296897 7.657 10.464 4.576 0.5221 -0.1972 -0.3480 43931TIP3 H196898 7.696 10.384 4.539 2.3937 -0.7707 2.5531 43931TIP3 H296899 7.696 10.471 4.663 -1.6947 2.4249 0.5444 43932TIP3 OH296900 2.095 9.459 1.177 -0.5668 0.3156 -0.1485 43932TIP3 H196901 2.127 9.492 1.092 1.0922 -1.2126 -0.1768 43932TIP3 H296902 2.011 9.418 1.156 0.0976 -0.5641 -1.1802 43933TIP3 OH296903 9.579 11.841 9.901 -0.8065 -0.5578 -0.5158 43933TIP3 H196904 9.596 11.872 9.813 -1.4105 -0.5545 -0.6332 43933TIP3 H296905 9.561 11.920 9.952 -1.2753 -0.6252 -0.5747 43934TIP3 OH296906 6.513 8.314 4.339 0.3426 -0.0011 -0.6489 43934TIP3 H196907 6.453 8.345 4.271 0.5068 1.0623 -0.3418 43934TIP3 H296908 6.600 8.323 4.300 0.4785 1.1366 -0.1397 43935TIP3 OH296909 5.799 2.327 1.023 -0.0229 -0.0367 0.6776 43935TIP3 H196910 5.748 2.253 0.988 0.0018 0.1855 0.1501 43935TIP3 H296911 5.749 2.405 0.996 0.1401 0.1497 0.9123 43936TIP3 OH296912 8.961 11.435 1.608 -0.1097 -0.0191 0.0083 43936TIP3 H196913 8.921 11.483 1.681 -0.9558 -0.5129 -0.1152 43936TIP3 H296914 9.018 11.371 1.650 1.8431 1.6876 0.1702 43937TIP3 OH296915 6.438 12.224 1.039 0.1964 -0.2948 -0.3361 43937TIP3 H196916 6.402 0.040 1.084 1.4612 -0.0105 0.2233 43937TIP3 H296917 6.433 12.247 0.946 0.5965 0.4855 -0.1746 43938TIP3 OH296918 10.747 5.070 13.939 0.1415 0.3136 0.7101 43938TIP3 H196919 10.795 5.122 14.004 1.0681 0.1142 0.2072 43938TIP3 H296920 10.814 5.019 13.895 -0.5555 -0.0332 0.0263 43939TIP3 OH296921 0.943 6.768 0.185 -0.0671 -0.0753 -0.0747 43939TIP3 H196922 0.937 6.681 0.225 0.3877 0.1914 0.5994 43939TIP3 H296923 0.853 6.790 0.160 -0.1625 -0.7975 -0.3920 43940TIP3 OH296924 9.433 2.431 13.417 -0.0762 0.2370 0.2729 43940TIP3 H196925 9.372 2.439 13.489 -0.7166 0.1431 -0.2506 43940TIP3 H296926 9.429 2.516 13.372 0.4358 0.3518 0.4350 43941TIP3 OH296927 8.510 10.555 4.948 0.7125 -0.1139 0.1575 43941TIP3 H196928 8.468 10.483 4.901 0.7361 0.4744 -0.7970 43941TIP3 H296929 8.602 10.548 4.923 0.9658 -0.5778 1.1686 43942TIP3 OH296930 0.264 11.144 11.728 -0.4233 0.6316 -0.5321 43942TIP3 H196931 0.190 11.198 11.756 0.3521 0.4938 2.0872 43942TIP3 H296932 0.243 11.056 11.759 0.5940 0.5004 -0.1687 43943TIP3 OH296933 3.682 5.206 12.438 0.3989 0.0532 0.3519 43943TIP3 H196934 3.755 5.268 12.432 0.7458 -0.3876 0.0108 43943TIP3 H296935 3.639 5.229 12.520 0.0243 1.2920 -0.1647 43944TIP3 OH296936 6.918 4.904 0.937 0.1786 -0.3101 0.0902 43944TIP3 H196937 6.962 4.824 0.912 0.3426 -0.4655 0.8471 43944TIP3 H296938 6.954 4.971 0.879 0.3314 -0.7085 -0.2740 43945TIP3 OH296939 3.218 1.370 10.549 0.5766 -0.4423 0.5098 43945TIP3 H196940 3.209 1.361 10.644 -1.3889 2.7866 0.7731 43945TIP3 H296941 3.128 1.371 10.516 1.1167 0.7693 -1.0604 43946TIP3 OH296942 0.551 12.063 12.002 0.5383 0.2847 0.6888 43946TIP3 H196943 0.537 12.020 12.087 -0.0011 1.5530 1.2723 43946TIP3 H296944 0.481 12.127 11.996 0.5910 0.2392 -0.7237 43947TIP3 OH296945 8.941 2.220 2.425 0.1446 0.0077 0.5807 43947TIP3 H196946 8.943 2.314 2.404 -0.2893 -0.1619 -0.2965 43947TIP3 H296947 9.011 2.182 2.372 -0.6945 -0.3743 -0.2802 43948TIP3 OH296948 2.017 11.322 1.711 0.0769 -1.0040 0.6739 43948TIP3 H196949 2.038 11.414 1.722 0.4997 -1.2689 2.3171 43948TIP3 H296950 2.056 11.298 1.627 -1.2270 0.6195 -0.4603 43949TIP3 OH296951 8.863 9.277 1.454 0.1731 0.0809 -0.6568 43949TIP3 H196952 8.854 9.183 1.437 -1.4034 0.3534 -1.4144 43949TIP3 H296953 8.881 9.315 1.368 0.6486 0.5165 -0.3737 43950TIP3 OH296954 5.109 8.943 1.347 0.3927 0.2425 -0.4054 43950TIP3 H196955 5.059 8.889 1.285 1.7271 0.3517 -1.6177 43950TIP3 H296956 5.063 9.028 1.347 0.3781 0.2426 -1.2599 43951TIP3 OH296957 3.091 9.133 13.749 0.5615 -0.6057 -0.3069 43951TIP3 H196958 3.183 9.116 13.767 0.7061 -1.0885 -1.4258 43951TIP3 H296959 3.085 9.229 13.748 0.9443 -0.5689 0.2458 43952TIP3 OH296960 7.842 10.391 0.495 0.0944 0.1993 0.0084 43952TIP3 H196961 7.906 10.456 0.524 -0.6602 0.8164 0.2987 43952TIP3 H296962 7.796 10.434 0.423 1.2864 -0.9532 -1.5121 43953TIP3 OH296963 6.771 9.907 12.045 0.6898 -0.0879 0.1837 43953TIP3 H196964 6.803 9.993 12.072 0.1721 -0.3381 1.6705 43953TIP3 H296965 6.693 9.925 11.992 1.7889 0.4107 -1.3495 43954TIP3 OH296966 4.905 11.630 0.879 0.4192 0.2496 -0.6901 43954TIP3 H196967 4.854 11.709 0.895 0.6710 0.3792 -0.5165 43954TIP3 H296968 4.866 11.591 0.801 -1.7973 -1.1813 0.9942 43955TIP3 OH296969 0.513 9.897 5.167 0.1715 -0.3831 -0.0926 43955TIP3 H196970 0.483 9.938 5.085 2.2475 0.6248 -0.4049 43955TIP3 H296971 0.434 9.894 5.221 -0.8078 0.8915 -1.3404 43956TIP3 OH296972 4.192 1.306 8.968 0.4855 0.3144 0.3970 43956TIP3 H196973 4.113 1.261 8.940 -0.4067 0.9474 1.7887 43956TIP3 H296974 4.253 1.294 8.895 -0.8725 -0.1880 -0.7136 43957TIP3 OH296975 1.686 0.632 3.370 -0.1426 -0.7531 0.4298 43957TIP3 H196976 1.761 0.584 3.335 0.2158 -0.8068 1.2520 43957TIP3 H296977 1.621 0.631 3.299 1.0207 0.2240 -0.7027 43958TIP3 OH296978 10.087 9.118 0.941 0.1796 0.1862 0.2637 43958TIP3 H196979 10.020 9.145 1.004 -0.4259 1.7850 -1.0119 43958TIP3 H296980 10.170 9.139 0.984 -0.1685 -0.3243 1.2102 43959TIP3 OH296981 0.500 5.666 11.118 -0.1334 -0.2847 -0.1118 43959TIP3 H196982 0.565 5.625 11.062 -2.8208 -1.3082 -2.7973 43959TIP3 H296983 0.502 5.758 11.095 0.0258 -0.4067 -0.5968 43960TIP3 OH296984 8.426 8.584 2.134 -0.6092 0.1163 -0.1849 43960TIP3 H196985 8.353 8.554 2.188 -1.0395 -0.3380 -0.9990 43960TIP3 H296986 8.385 8.613 2.052 0.2993 -2.4710 -1.6637 43961TIP3 OH296987 10.837 9.465 14.225 0.1618 -0.2445 -0.0932 43961TIP3 H196988 10.803 9.536 14.170 -0.4387 1.9189 2.8830 43961TIP3 H296989 10.872 9.508 0.069 1.6262 -3.1025 0.9841 43962TIP3 OH296990 6.338 11.019 9.961 0.2772 0.2720 1.3124 43962TIP3 H196991 6.325 10.946 10.022 1.9248 -0.4000 0.9140 43962TIP3 H296992 6.426 11.051 9.981 0.8051 0.1280 -0.5962 43963TIP3 OH296993 3.254 5.507 2.802 0.2164 -0.1718 0.6039 43963TIP3 H196994 3.326 5.451 2.773 0.8696 0.8338 0.2697 43963TIP3 H296995 3.181 5.485 2.744 0.8212 0.1625 -0.2908 43964TIP3 OH296996 1.826 7.784 1.803 0.3938 0.0349 -0.4719 43964TIP3 H196997 1.803 7.732 1.881 1.5391 0.9834 0.5427 43964TIP3 H296998 1.807 7.726 1.729 -3.4029 0.0393 0.2648 43965TIP3 OH296999 7.957 11.506 2.893 -1.0034 -0.3414 -0.2379 43965TIP3 H197000 7.902 11.571 2.938 -0.2484 0.6538 -0.7044 43965TIP3 H297001 7.972 11.544 2.807 -0.3689 -1.0527 -0.4490 43966TIP3 OH297002 9.111 6.548 13.476 0.3673 0.2675 0.2802 43966TIP3 H197003 9.132 6.527 13.567 2.4782 1.3132 0.0939 43966TIP3 H297004 9.132 6.468 13.427 -2.1424 -0.8095 0.7936 43967TIP3 OH297005 4.280 10.850 0.940 -0.2009 -1.2521 0.3447 43967TIP3 H197006 4.190 10.856 0.972 0.1680 0.5536 1.1796 43967TIP3 H297007 4.275 10.790 0.865 -1.9773 -1.6623 0.7460 43968TIP3 OH297008 3.566 8.008 4.041 -0.1763 0.6062 0.8200 43968TIP3 H197009 3.531 7.945 3.978 1.8280 -0.3634 0.5929 43968TIP3 H297010 3.579 8.088 3.991 -3.8761 1.7410 1.3736 43969TIP3 OH297011 6.365 6.995 4.566 0.4536 0.6276 0.0130 43969TIP3 H197012 6.321 6.964 4.645 -0.3037 -0.2022 -0.7132 43969TIP3 H297013 6.456 6.965 4.575 0.1732 -0.1802 0.1901 43970TIP3 OH297014 3.121 7.695 4.098 -0.0404 0.7543 -0.4715 43970TIP3 H197015 3.050 7.756 4.077 0.4513 1.3645 -0.3714 43970TIP3 H297016 3.100 7.616 4.048 -0.7565 0.9466 -0.4925 43971TIP3 OH297017 11.716 3.883 12.420 0.4775 -0.4052 -0.0580 43971TIP3 H197018 11.716 3.819 12.491 -0.7614 0.8243 1.0990 43971TIP3 H297019 11.661 3.955 12.451 0.2512 0.3835 -2.0883 43972TIP3 OH297020 4.916 9.465 0.498 -0.3896 0.7164 -0.5147 43972TIP3 H197021 4.838 9.514 0.472 -2.0692 -0.8600 1.2341 43972TIP3 H297022 4.886 9.410 0.570 1.7943 -1.5887 -1.2330 43973TIP3 OH297023 6.639 11.437 8.805 -0.1293 0.0684 0.3680 43973TIP3 H197024 6.713 11.454 8.863 0.8326 0.6130 -0.9807 43973TIP3 H297025 6.566 11.420 8.864 0.9371 0.0718 1.7294 43974TIP3 OH297026 11.688 9.750 4.654 0.5687 0.0676 0.0897 43974TIP3 H197027 11.766 9.770 4.706 0.6694 -0.3934 0.1253 43974TIP3 H297028 11.676 9.656 4.665 -1.0881 0.3890 1.6171 43975TIP3 OH297029 2.258 9.515 2.004 -0.1527 -0.2898 0.2538 43975TIP3 H197030 2.288 9.441 2.057 3.3139 1.6017 1.2987 43975TIP3 H297031 2.252 9.587 2.066 -1.0970 0.8660 -1.1216 43976TIP3 OH297032 3.092 7.772 0.927 0.1492 -0.0908 0.1954 43976TIP3 H197033 3.142 7.810 0.855 -0.5736 -1.7338 -1.2544 43976TIP3 H297034 3.109 7.678 0.921 -0.1994 -0.3097 1.9960 43977TIP3 OH297035 0.666 2.009 0.559 0.2306 -0.1584 0.1277 43977TIP3 H197036 0.757 1.996 0.535 0.6834 -0.4451 1.8532 43977TIP3 H297037 0.656 2.104 0.567 -0.0530 -0.0306 -1.5554 43978TIP3 OH297038 1.309 6.496 1.099 0.1324 -0.2047 -0.8977 43978TIP3 H197039 1.220 6.486 1.131 0.6858 0.1504 0.9292 43978TIP3 H297040 1.341 6.406 1.087 0.1782 -0.4186 0.5413 43979TIP3 OH297041 1.328 7.425 0.729 0.1210 0.6222 0.0784 43979TIP3 H197042 1.330 7.334 0.757 -0.2675 0.0707 -1.5599 43979TIP3 H297043 1.240 7.438 0.694 -0.1387 1.9141 1.1167 43980TIP3 OH297044 1.067 8.316 1.763 0.8027 -0.0495 0.1661 43980TIP3 H197045 1.022 8.280 1.687 1.1496 -1.7731 0.7324 43980TIP3 H297046 1.044 8.409 1.762 -1.8552 -0.6098 -0.2001 43981TIP3 OH297047 9.990 6.285 8.943 0.0006 -0.0710 -0.4032 43981TIP3 H197048 9.907 6.237 8.944 0.0975 -0.2415 -0.5002 43981TIP3 H297049 10.051 6.229 8.989 -0.3436 0.8077 1.2010 43982TIP3 OH297050 0.391 3.672 11.074 0.1213 -0.1489 -0.2919 43982TIP3 H197051 0.426 3.588 11.047 -0.4392 -0.1412 -1.0780 43982TIP3 H297052 0.350 3.708 10.995 1.5956 1.5083 -0.3802 43983TIP3 OH297053 11.080 10.822 10.221 -0.8018 -0.1651 -0.4559 43983TIP3 H197054 11.138 10.756 10.184 1.4364 0.9164 0.9050 43983TIP3 H297055 11.077 10.803 10.314 1.2741 2.4984 0.2830 43984TIP3 OH297056 4.466 10.217 11.816 -1.0347 0.3757 0.0930 43984TIP3 H197057 4.408 10.290 11.797 0.4748 1.3756 -0.8879 43984TIP3 H297058 4.486 10.179 11.731 2.1397 1.9996 -0.0097 43985TIP3 OH297059 4.276 10.393 1.626 0.5718 0.2482 0.2993 43985TIP3 H197060 4.320 10.461 1.576 0.9752 -1.3838 -1.6927 43985TIP3 H297061 4.343 10.359 1.685 1.0738 -0.0525 -0.4343 43986TIP3 OH297062 3.726 10.718 9.497 -0.9514 -0.0319 0.1849 43986TIP3 H197063 3.746 10.643 9.440 1.3247 0.7403 -0.1437 43986TIP3 H297064 3.749 10.688 9.585 -2.3744 -0.4886 0.4302 43987TIP3 OH297065 10.132 11.619 12.101 0.7642 0.2724 -0.3576 43987TIP3 H197066 10.113 11.607 12.194 0.9030 0.0772 -0.3559 43987TIP3 H297067 10.222 11.652 12.099 0.1468 2.1002 -0.3082 43988TIP3 OH297068 9.435 0.572 0.621 0.0901 -0.1742 0.0450 43988TIP3 H197069 9.474 0.625 0.691 -0.6310 -0.6601 0.8421 43988TIP3 H297070 9.475 0.485 0.631 -1.2245 -0.7149 0.9513 43989TIP3 OH297071 1.822 7.784 10.236 0.6514 0.0700 -0.2629 43989TIP3 H197072 1.738 7.745 10.212 -0.4539 1.0626 1.7456 43989TIP3 H297073 1.853 7.729 10.308 -0.2417 1.9114 1.6428 43990TIP3 OH297074 4.710 6.684 13.498 0.5851 0.0937 0.0666 43990TIP3 H197075 4.666 6.748 13.554 0.8358 0.2293 0.1105 43990TIP3 H297076 4.741 6.617 13.558 -0.3308 -0.4524 -0.0603 43991TIP3 OH297077 8.835 9.476 4.712 0.0942 0.8006 -0.5422 43991TIP3 H197078 8.858 9.385 4.693 1.1194 1.2632 -1.6348 43991TIP3 H297079 8.835 9.481 4.808 -1.7843 -0.7646 -0.4000 43992TIP3 OH297080 3.607 2.747 5.193 -0.0017 0.2009 0.4688 43992TIP3 H197081 3.638 2.827 5.234 1.3929 -0.8406 1.5713 43992TIP3 H297082 3.682 2.715 5.143 -1.0764 0.4276 -1.3689 43993TIP3 OH297083 1.731 4.792 2.977 -0.1029 -0.8540 0.4378 43993TIP3 H197084 1.636 4.789 2.964 -0.2233 -1.6906 1.3961 43993TIP3 H297085 1.743 4.776 3.070 0.8991 1.3358 0.7607 43994TIP3 OH297086 6.312 11.449 2.875 -0.5976 -0.4684 0.2757 43994TIP3 H197087 6.348 11.526 2.919 -0.4832 -0.0391 -0.5588 43994TIP3 H297088 6.236 11.482 2.826 -1.4977 -1.1722 1.1456 43995TIP3 OH297089 5.120 1.140 13.750 0.0692 -0.0857 0.1835 43995TIP3 H197090 5.182 1.082 13.795 0.5404 -0.2064 -0.6029 43995TIP3 H297091 5.034 1.112 13.781 0.3734 -0.2916 0.8605 43996TIP3 OH297092 1.083 3.179 9.419 -0.0194 0.3166 -0.5357 43996TIP3 H197093 1.149 3.109 9.414 2.1120 2.1630 0.1929 43996TIP3 H297094 1.060 3.184 9.512 -0.2415 0.5383 -0.6001 43997TIP3 OH297095 0.882 3.636 11.311 0.0510 0.1439 0.0067 43997TIP3 H197096 0.841 3.577 11.374 -1.3509 1.4800 0.4279 43997TIP3 H297097 0.813 3.699 11.289 1.2192 1.1172 -1.0612 43998TIP3 OH297098 8.485 6.985 10.903 -0.2762 0.4220 -0.1176 43998TIP3 H197099 8.561 6.929 10.884 0.2831 0.9564 0.4996 43998TIP3 H297100 8.523 7.064 10.942 -1.2822 -0.1219 2.0802 43999TIP3 OH297101 3.478 5.388 0.865 -0.0551 0.0610 -0.4340 43999TIP3 H197102 3.507 5.360 0.952 -0.0021 -0.6543 -0.6778 43999TIP3 H297103 3.554 5.375 0.809 0.2007 1.3667 -0.4320 44000TIP3 OH297104 1.855 8.785 10.143 0.1694 -0.5842 -0.0392 44000TIP3 H197105 1.824 8.775 10.053 -1.6839 -0.9413 0.6090 44000TIP3 H297106 1.886 8.698 10.167 -0.7059 -0.8506 0.1471 44001TIP3 OH297107 4.964 8.401 13.736 -0.3056 -0.5386 0.5687 44001TIP3 H197108 4.881 8.387 13.782 0.1846 -0.2808 1.5446 44001TIP3 H297109 4.938 8.443 13.653 -1.2684 -1.8099 0.1890 44002TIP3 OH297110 10.877 9.904 2.860 -0.0440 -0.3113 -0.6617 44002TIP3 H197111 10.959 9.939 2.895 0.6762 -1.3502 -1.2614 44002TIP3 H297112 10.838 9.977 2.812 -0.6659 0.9139 1.5483 44003TIP3 OH297113 0.479 8.867 3.508 -0.4842 -0.5986 -0.1983 44003TIP3 H197114 0.392 8.842 3.539 -0.8021 -0.9806 -1.3639 44003TIP3 H297115 0.464 8.901 3.420 0.5194 -0.3859 -0.2969 44004TIP3 OH297116 2.148 7.173 12.044 0.0054 0.1230 0.0249 44004TIP3 H197117 2.099 7.129 12.114 1.8413 -0.7692 0.8235 44004TIP3 H297118 2.231 7.125 12.039 1.1501 2.0599 -0.7020 44005TIP3 OH297119 11.538 2.183 1.671 -0.0832 0.0862 0.4446 44005TIP3 H197120 11.589 2.147 1.744 1.1210 -2.0954 -1.3351 44005TIP3 H297121 11.494 2.259 1.707 1.1412 -0.4100 3.2026 44006TIP3 OH297122 1.265 1.907 13.132 -0.4274 -0.3839 0.4256 44006TIP3 H197123 1.201 1.979 13.132 -1.4051 -1.1494 -1.9496 44006TIP3 H297124 1.349 1.950 13.117 -0.9810 0.3089 -0.8630 44007TIP3 OH297125 4.658 5.393 10.404 0.9273 0.5123 -0.1502 44007TIP3 H197126 4.656 5.426 10.314 1.4876 -0.6683 -0.6256 44007TIP3 H297127 4.702 5.462 10.454 0.2100 1.3811 -0.6777 44008TIP3 OH297128 3.194 0.628 0.736 -0.0782 -0.1394 -0.2316 44008TIP3 H197129 3.286 0.649 0.749 0.5613 -1.2942 -2.4093 44008TIP3 H297130 3.186 0.536 0.761 0.2182 -1.0656 -3.0902 44009TIP3 OH297131 12.040 10.135 2.184 0.1120 -0.3268 -0.1614 44009TIP3 H197132 11.994 10.052 2.180 0.6569 -0.6631 0.4056 44009TIP3 H297133 11.977 10.196 2.221 0.7998 -1.3155 2.9218 44010TIP3 OH297134 1.492 3.976 4.347 0.1797 -0.4572 -0.3136 44010TIP3 H197135 1.536 3.986 4.431 -1.0549 -1.2895 0.4447 44010TIP3 H297136 1.562 3.951 4.286 1.3241 1.4766 0.1363 44011TIP3 OH297137 2.243 3.208 2.495 0.1537 0.3777 -0.1846 44011TIP3 H197138 2.240 3.166 2.409 1.5675 -2.3178 0.9720 44011TIP3 H297139 2.335 3.231 2.508 -0.2597 1.9915 0.1037 44012TIP3 OH297140 10.356 6.053 13.234 0.1699 0.5465 0.2431 44012TIP3 H197141 10.388 6.139 13.261 -2.5559 1.9418 -0.5995 44012TIP3 H297142 10.362 6.054 13.138 0.1520 -0.2426 0.2282 44013TIP3 OH297143 6.292 2.625 13.723 0.4908 0.5951 0.6738 44013TIP3 H197144 6.282 2.553 13.661 2.3569 1.2425 -0.4892 44013TIP3 H297145 6.313 2.583 13.806 0.2795 -0.2390 0.3142 44014TIP3 OH297146 5.544 4.113 14.116 0.6849 -0.1073 -0.3442 44014TIP3 H197147 5.526 4.105 14.022 -0.4845 1.3863 -0.2893 44014TIP3 H297148 5.515 4.030 14.153 2.1362 -1.1370 -1.4066 44015TIP3 OH297149 11.384 3.687 4.675 0.1601 0.3573 0.4835 44015TIP3 H197150 11.437 3.767 4.681 -0.2246 0.5872 0.9385 44015TIP3 H297151 11.445 3.620 4.646 0.5640 0.7483 0.4134 44016TIP3 OH297152 6.070 2.873 10.563 0.2251 0.1205 0.2348 44016TIP3 H197153 6.109 2.804 10.616 -0.5175 -1.5163 -1.2527 44016TIP3 H297154 5.979 2.877 10.592 -0.0639 -0.4590 -0.5489 44017TIP3 OH297155 2.039 4.546 11.066 0.3992 -0.0479 0.3459 44017TIP3 H197156 2.105 4.615 11.070 -1.8811 2.3373 -0.1314 44017TIP3 H297157 1.957 4.590 11.089 -1.3355 -2.3850 -0.9283 44018TIP3 OH297158 9.844 1.568 1.060 0.4893 -0.1163 -0.0580 44018TIP3 H197159 9.890 1.611 0.988 0.4799 1.3458 0.7690 44018TIP3 H297160 9.828 1.638 1.124 -0.6683 -1.1052 0.7855 44019TIP3 OH297161 9.338 0.853 0.963 0.0522 -0.6477 0.0657 44019TIP3 H197162 9.281 0.786 0.925 0.5975 -2.3535 2.0657 44019TIP3 H297163 9.427 0.821 0.948 0.2939 -1.3944 2.5726 44020TIP3 OH297164 6.496 4.910 14.107 -0.2977 -0.3014 -0.9788 44020TIP3 H197165 6.552 4.887 14.182 -1.3538 -1.9609 -0.6646 44020TIP3 H297166 6.553 4.899 14.031 0.3471 -0.1049 -0.5341 44021TIP3 OH297167 6.467 9.590 12.209 0.4712 -0.4619 0.3921 44021TIP3 H197168 6.390 9.646 12.212 0.3897 -0.4467 -1.0546 44021TIP3 H297169 6.436 9.508 12.170 1.1274 -0.5232 -0.0235 44022TIP3 OH297170 6.219 10.165 3.031 -0.2204 0.3599 -0.4835 44022TIP3 H197171 6.171 10.095 2.986 0.7494 -0.7491 0.1376 44022TIP3 H297172 6.296 10.121 3.067 0.9345 1.9551 -0.9045 44023TIP3 OH297173 8.063 4.596 0.969 -0.1939 0.6346 -0.1672 44023TIP3 H197174 7.968 4.580 0.967 -0.5288 2.4059 0.1822 44023TIP3 H297175 8.091 4.560 1.054 0.1352 -3.0361 -1.6538 44024TIP3 OH297176 12.042 6.496 1.150 0.3169 -0.2077 0.2254 44024TIP3 H197177 12.044 6.490 1.054 0.3395 -0.0929 0.2191 44024TIP3 H297178 11.957 6.458 1.174 -0.7155 1.8363 0.0084 44025TIP3 OH297179 3.622 9.992 10.317 -0.0379 0.1820 -0.3306 44025TIP3 H197180 3.567 9.914 10.327 -0.8382 0.4628 -2.1924 44025TIP3 H297181 3.589 10.053 10.383 -0.7540 -0.3284 -0.2029 44026TIP3 OH297182 0.850 1.774 1.129 -0.4283 -0.4210 -0.1820 44026TIP3 H197183 0.886 1.814 1.050 -1.5575 -0.2846 -0.6497 44026TIP3 H297184 0.756 1.766 1.111 -0.6254 -0.8457 0.9529 44027TIP3 OH297185 7.384 3.577 0.266 -0.1200 0.1950 -0.2402 44027TIP3 H197186 7.290 3.586 0.281 -0.0549 -2.4082 2.3784 44027TIP3 H297187 7.423 3.649 0.316 -0.6299 -0.2279 0.7934 44028TIP3 OH297188 6.893 10.075 10.842 0.3660 -0.1723 -0.1189 44028TIP3 H197189 6.893 10.007 10.774 1.7372 0.3294 -0.6542 44028TIP3 H297190 6.816 10.056 10.895 -0.4253 -0.9054 -1.4898 44029TIP3 OH297191 8.681 7.551 2.246 0.0402 0.1125 -0.1129 44029TIP3 H197192 8.698 7.517 2.333 0.3076 -1.1321 -0.6281 44029TIP3 H297193 8.743 7.506 2.190 -1.1478 -0.2695 -1.1817 44030TIP3 OH297194 6.212 7.054 3.656 0.3506 0.3489 -0.5583 44030TIP3 H197195 6.282 7.045 3.722 -0.6638 0.6005 0.5960 44030TIP3 H297196 6.258 7.066 3.574 1.7070 2.0159 0.3782 44031TIP3 OH297197 9.702 5.116 12.342 -0.0014 -0.1442 0.0274 44031TIP3 H197198 9.700 5.039 12.284 1.5124 0.0767 -0.3490 44031TIP3 H297199 9.752 5.181 12.294 -1.0509 1.0211 0.4588 44032TIP3 OH297200 4.233 10.722 3.906 0.0857 -0.3227 -0.2078 44032TIP3 H197201 4.242 10.725 4.001 0.3137 0.3232 -0.2485 44032TIP3 H297202 4.164 10.786 3.886 1.0782 0.6573 -0.6012 44033TIP3 OH297203 8.162 6.300 11.966 -0.4430 -0.1251 1.0432 44033TIP3 H197204 8.233 6.237 11.953 -0.5478 -0.1397 0.5594 44033TIP3 H297205 8.182 6.371 11.906 -0.9476 -0.2204 0.7600 44034TIP3 OH297206 3.835 6.760 0.128 0.1380 -0.0426 0.4338 44034TIP3 H197207 3.928 6.739 0.134 0.2830 0.1829 -0.7623 44034TIP3 H297208 3.834 6.853 0.105 -0.1202 -1.1023 -5.3179 44035TIP3 OH297209 4.746 4.945 9.892 -0.1088 0.4460 -0.1018 44035TIP3 H197210 4.775 4.876 9.952 1.4926 0.1446 -1.1458 44035TIP3 H297211 4.662 4.973 9.926 -0.3210 -1.3194 0.9462 44036TIP3 OH297212 8.192 10.704 9.426 -0.2129 -0.2207 -0.2540 44036TIP3 H197213 8.207 10.743 9.512 -0.8466 -0.3987 -0.0564 44036TIP3 H297214 8.194 10.778 9.366 0.5602 -0.1335 -0.1371 44037TIP3 OH297215 9.517 4.360 11.961 -0.1665 0.2652 0.0276 44037TIP3 H197216 9.447 4.419 11.988 -1.3636 -0.5983 -1.0666 44037TIP3 H297217 9.573 4.353 12.038 -2.5425 -0.8371 1.8080 44038TIP3 OH297218 4.254 3.852 10.004 -0.3635 -0.2268 0.2021 44038TIP3 H197219 4.254 3.780 9.941 -1.5126 -0.5244 0.5156 44038TIP3 H297220 4.315 3.824 10.072 -0.6690 -0.8409 0.2361 44039TIP3 OH297221 10.041 8.286 2.343 -0.3215 -0.2645 -0.4988 44039TIP3 H197222 10.009 8.369 2.378 1.1990 1.1473 -2.2240 44039TIP3 H297223 10.073 8.238 2.420 -0.9427 0.8751 0.5034 44040TIP3 OH297224 2.184 8.100 10.444 0.3905 -0.1509 0.0291 44040TIP3 H197225 2.171 8.076 10.536 -1.2669 0.0147 -0.1375 44040TIP3 H297226 2.105 8.069 10.400 0.3079 1.4220 -1.0082 44041TIP3 OH297227 0.399 11.515 3.274 -0.1394 0.4506 0.3684 44041TIP3 H197228 0.379 11.602 3.308 1.5676 1.1292 -0.2924 44041TIP3 H297229 0.466 11.481 3.333 -2.3792 -1.4364 2.0200 44042TIP3 OH297230 10.960 2.936 12.092 -0.2156 0.7476 -0.1394 44042TIP3 H197231 11.036 2.912 12.145 -0.3763 1.6235 0.5135 44042TIP3 H297232 10.946 2.860 12.035 0.7382 0.3038 0.1868 44043TIP3 OH297233 8.675 1.093 3.464 0.3301 -0.3039 -0.1239 44043TIP3 H197234 8.652 1.159 3.399 -0.4403 -0.4294 0.0169 44043TIP3 H297235 8.700 1.143 3.542 -1.6827 -0.1664 0.4789 44044TIP3 OH297236 9.957 10.178 11.083 -0.0086 0.4696 0.2924 44044TIP3 H197237 9.862 10.177 11.068 0.2054 0.3515 -1.2712 44044TIP3 H297238 9.991 10.235 11.013 1.3099 -1.6161 -0.8629 44045TIP3 OH297239 2.081 4.657 4.113 -0.0926 0.3564 -0.0730 44045TIP3 H197240 2.156 4.615 4.070 0.3388 2.3047 -1.3463 44045TIP3 H297241 2.082 4.622 4.202 0.7437 -1.6330 -0.8077 44046TIP3 OH297242 5.158 8.475 12.107 -0.1770 0.8587 -0.1601 44046TIP3 H197243 5.177 8.382 12.092 0.2341 0.6018 1.6974 44046TIP3 H297244 5.075 8.475 12.155 -1.2028 1.5964 -1.8640 44047TIP3 OH297245 5.223 9.643 0.833 0.0591 -0.4931 0.3453 44047TIP3 H197246 5.313 9.634 0.803 0.6094 1.3222 1.2669 44047TIP3 H297247 5.173 9.660 0.753 0.5797 -1.2172 -0.1420 44048TIP3 OH297248 6.790 9.185 1.566 0.0030 -0.0407 0.3886 44048TIP3 H197249 6.780 9.254 1.500 1.1893 0.2320 0.4801 44048TIP3 H297250 6.884 9.180 1.582 -0.3380 1.2395 3.5040 44049TIP3 OH297251 3.047 0.157 1.370 0.1013 0.1827 -0.0360 44049TIP3 H197252 3.068 0.231 1.426 0.7601 -0.4630 0.5989 44049TIP3 H297253 2.956 0.172 1.343 0.0282 0.9017 0.5769 44050TIP3 OH297254 3.306 8.237 9.718 0.2833 0.0145 -0.4732 44050TIP3 H197255 3.306 8.143 9.703 1.1094 -0.0257 -0.2616 44050TIP3 H297256 3.398 8.259 9.736 0.1294 0.8863 -0.6985 44051TIP3 OH297257 8.242 11.238 12.181 0.7984 -0.6934 -0.4742 44051TIP3 H197258 8.273 11.273 12.265 3.2794 1.5358 -2.1387 44051TIP3 H297259 8.155 11.277 12.169 0.6589 -0.5833 0.7798 44052TIP3 OH297260 7.904 7.491 13.098 -0.1262 -1.0673 0.1499 44052TIP3 H197261 7.897 7.559 13.164 1.3339 -0.6586 -0.0966 44052TIP3 H297262 7.873 7.411 13.142 0.4910 -0.7366 1.2053 44053TIP3 OH297263 9.466 7.420 9.781 0.1579 -0.4884 -0.3462 44053TIP3 H197264 9.541 7.363 9.764 -0.3684 -0.9207 -1.3575 44053TIP3 H297265 9.502 7.493 9.831 1.1289 -0.9913 -0.2764 44054TIP3 OH297266 6.810 6.009 11.321 0.4940 -0.4426 0.4404 44054TIP3 H197267 6.720 5.984 11.300 1.1938 -2.7766 -0.1484 44054TIP3 H297268 6.823 5.976 11.410 0.3861 1.1078 1.0595 44055TIP3 OH297269 4.904 0.342 0.255 0.1170 -0.0863 0.1097 44055TIP3 H197270 4.852 0.270 0.218 -2.5244 1.5018 0.4321 44055TIP3 H297271 4.876 0.347 0.347 0.5096 1.1254 0.1794 44056TIP3 OH297272 8.211 9.484 3.609 -0.1610 -0.6925 0.0732 44056TIP3 H197273 8.179 9.396 3.587 -4.4908 0.4519 0.8006 44056TIP3 H297274 8.210 9.532 3.526 -3.4568 0.0556 0.4111 44057TIP3 OH297275 4.208 10.598 2.317 -0.0192 -0.2469 -0.3323 44057TIP3 H197276 4.149 10.538 2.271 -1.5072 0.5573 0.4283 44057TIP3 H297277 4.195 10.682 2.273 3.2427 -0.6874 -2.4421 44058TIP3 OH297278 11.615 7.366 1.129 0.6393 -0.6833 -0.3430 44058TIP3 H197279 11.585 7.334 1.214 -1.0489 -2.4613 -1.5137 44058TIP3 H297280 11.535 7.374 1.077 1.0185 4.5086 -0.6133 44059TIP3 OH297281 11.375 6.783 13.793 0.1866 -0.0075 -0.6337 44059TIP3 H197282 11.437 6.828 13.850 -0.5344 0.6665 -0.3713 44059TIP3 H297283 11.417 6.699 13.775 0.8360 0.1309 0.1483 44060TIP3 OH297284 9.639 11.375 2.152 -0.0560 0.2978 0.2445 44060TIP3 H197285 9.606 11.354 2.064 -0.3286 2.3068 -0.1824 44060TIP3 H297286 9.589 11.453 2.178 -1.2761 -1.2640 2.9610 44061TIP3 OH297287 11.574 9.085 9.014 0.1761 -0.4246 -0.1552 44061TIP3 H197288 11.650 9.028 9.014 0.1021 -0.5232 0.2512 44061TIP3 H297289 11.519 9.052 8.943 1.2590 0.6554 -1.5928 44062TIP3 OH297290 5.695 4.405 11.866 -0.7208 -0.3810 -0.0655 44062TIP3 H197291 5.736 4.333 11.817 -0.6432 0.2853 -1.0050 44062TIP3 H297292 5.614 4.367 11.901 -0.5079 -1.0222 -0.2571 44063TIP3 OH297293 7.659 11.909 9.069 0.0244 -0.0959 0.5527 44063TIP3 H197294 7.695 11.913 8.980 -0.3919 -1.2308 0.3173 44063TIP3 H297295 7.598 11.835 9.067 2.1631 -2.0701 2.5657 44064TIP3 OH297296 7.552 4.358 3.325 -0.6697 0.1908 0.1867 44064TIP3 H197297 7.461 4.359 3.355 -1.7621 4.3068 -2.3826 44064TIP3 H297298 7.546 4.375 3.230 2.7781 -1.8524 -0.5594 44065TIP3 OH297299 5.729 0.552 12.647 0.2541 -0.0486 -0.4423 44065TIP3 H197300 5.648 0.563 12.698 -0.0555 -0.6810 -0.7817 44065TIP3 H297301 5.711 0.594 12.563 -0.6109 -2.1856 -1.4094 44066TIP3 OH297302 10.205 8.758 4.882 -0.3428 -0.6145 0.4263 44066TIP3 H197303 10.268 8.818 4.921 -2.1389 3.6043 -2.4926 44066TIP3 H297304 10.133 8.753 4.946 0.2008 -0.4053 1.0671 44067TIP3 OH297305 5.236 9.636 8.482 -0.6469 1.0241 -0.0044 44067TIP3 H197306 5.324 9.617 8.451 -1.9065 -0.3704 -3.1517 44067TIP3 H297307 5.201 9.551 8.510 -1.1288 1.5086 0.9364 44068TIP3 OH297308 5.947 3.895 4.795 0.3315 0.0321 0.5530 44068TIP3 H197309 5.949 3.800 4.811 0.2300 -0.0635 0.0126 44068TIP3 H297310 6.022 3.929 4.845 0.2921 -0.3151 0.8548 44069TIP3 OH297311 11.013 5.535 11.427 0.5704 -0.0940 -0.2650 44069TIP3 H197312 10.954 5.522 11.352 1.4800 1.7388 -1.3784 44069TIP3 H297313 10.988 5.621 11.462 1.3281 -0.1554 0.4446 44070TIP3 OH297314 7.903 12.243 2.357 -0.3207 0.0092 -0.3909 44070TIP3 H197315 7.875 12.184 2.428 0.2779 -0.3574 -0.4493 44070TIP3 H297316 7.914 12.185 2.282 -1.7874 0.5270 -1.0280 44071TIP3 OH297317 4.082 12.160 11.939 -0.4704 -0.5685 0.5865 44071TIP3 H197318 4.054 12.234 11.885 2.2876 -1.0593 -1.7295 44071TIP3 H297319 4.042 12.084 11.897 -0.4998 -0.7093 0.8712 44072TIP3 OH297320 8.610 3.528 3.014 -0.3890 -0.3317 0.0352 44072TIP3 H197321 8.650 3.465 3.075 1.4843 -1.0904 -1.8374 44072TIP3 H297322 8.527 3.552 3.055 -0.0091 -2.1102 2.0284 44073TIP3 OH297323 2.985 0.504 14.127 0.0938 -0.0335 0.5473 44073TIP3 H197324 2.932 0.525 14.050 -0.9526 0.0150 1.2413 44073TIP3 H297325 2.979 0.583 14.182 2.2109 0.5881 -0.0248 44074TIP3 OH297326 11.241 0.979 0.946 0.1268 -0.2845 -0.3273 44074TIP3 H197327 11.163 1.010 0.901 0.4789 0.1922 -0.6217 44074TIP3 H297328 11.313 0.998 0.886 0.2062 -3.3691 -1.3789 44075TIP3 OH297329 4.666 10.849 10.445 0.1541 0.2274 -0.6940 44075TIP3 H197330 4.668 10.930 10.496 -0.8257 -0.9671 1.3817 44075TIP3 H297331 4.678 10.780 10.510 -0.9184 -1.3831 -2.1300 44076TIP3 OH297332 6.547 3.756 9.797 -0.1780 0.2563 -0.0412 44076TIP3 H197333 6.463 3.800 9.783 -0.4151 -0.5695 -1.4769 44076TIP3 H297334 6.525 3.682 9.854 -0.3836 0.1827 -0.2124 44077TIP3 OH297335 2.747 11.787 3.789 0.4504 0.2182 -0.0515 44077TIP3 H197336 2.763 11.881 3.792 0.2847 0.2352 0.5081 44077TIP3 H297337 2.805 11.750 3.856 -0.7785 0.1321 1.0013 44078TIP3 OH297338 0.319 7.258 13.973 -0.1908 0.2290 0.0317 44078TIP3 H197339 0.365 7.339 13.947 -1.2743 0.7148 -0.4568 44078TIP3 H297340 0.237 7.262 13.924 -1.4246 0.1392 2.0105 44079TIP3 OH297341 8.572 11.621 2.271 0.2062 0.7608 0.6396 44079TIP3 H197342 8.512 11.553 2.240 0.1175 1.1957 -0.1743 44079TIP3 H297343 8.597 11.593 2.359 0.8868 -0.7875 -0.0322 44080TIP3 OH297344 7.562 8.564 2.885 0.2343 0.3710 -0.6967 44080TIP3 H197345 7.631 8.518 2.837 -1.4607 -0.4373 -2.5119 44080TIP3 H297346 7.521 8.619 2.819 -0.9673 0.7119 0.3058 44081TIP3 OH297347 8.703 3.731 12.191 -0.0019 0.0861 0.6138 44081TIP3 H197348 8.688 3.637 12.201 2.1830 -0.3161 0.5868 44081TIP3 H297349 8.640 3.758 12.125 0.5794 -1.7664 -0.7947 44082TIP3 OH297350 5.527 5.025 10.935 -0.4973 -0.0143 0.0206 44082TIP3 H197351 5.586 4.950 10.941 0.0804 0.5471 2.0187 44082TIP3 H297352 5.557 5.073 10.858 1.0271 -0.2829 0.4114 44083TIP3 OH297353 9.563 8.677 11.372 -0.3540 0.4915 0.4592 44083TIP3 H197354 9.554 8.582 11.375 -0.1712 0.3970 -0.9618 44083TIP3 H297355 9.603 8.701 11.455 -3.1277 -0.3210 2.1573 44084TIP3 OH297356 12.236 12.115 3.433 -0.4327 0.2677 0.0124 44084TIP3 H197357 12.246 12.044 3.370 1.3685 -2.1159 2.7632 44084TIP3 H297358 0.009 12.080 3.515 -0.6139 3.9303 1.8567 44085TIP3 OH297359 1.137 11.392 1.487 0.0791 -0.4212 -0.2571 44085TIP3 H197360 1.162 11.397 1.394 0.4067 -2.8605 -0.3739 44085TIP3 H297361 1.089 11.309 1.494 -2.4383 1.0379 1.2490 44086TIP3 OH297362 9.246 4.633 12.925 0.3421 0.5462 0.1808 44086TIP3 H197363 9.323 4.621 12.980 0.8117 -1.3394 -0.8045 44086TIP3 H297364 9.174 4.597 12.976 0.9596 -2.3444 -0.7643 44087TIP3 OH297365 2.522 3.273 9.888 -0.1614 0.2987 0.2276 44087TIP3 H197366 2.562 3.342 9.941 -2.2803 0.2068 2.0554 44087TIP3 H297367 2.478 3.320 9.817 2.0643 0.4607 -1.1714 44088TIP3 OH297368 8.124 11.552 11.564 -0.3999 0.2621 -0.0298 44088TIP3 H197369 8.137 11.633 11.515 2.2903 -0.4759 -0.6863 44088TIP3 H297370 8.156 11.571 11.652 0.8393 -0.2166 -0.3553 44089TIP3 OH297371 4.499 11.670 4.706 -0.0209 0.7776 -1.1567 44089TIP3 H197372 4.468 11.599 4.650 0.0912 -1.1131 1.0258 44089TIP3 H297373 4.589 11.686 4.678 0.8908 -1.8382 -0.0729 44090TIP3 OH297374 3.657 3.419 12.098 -0.5902 0.0704 0.6220 44090TIP3 H197375 3.669 3.434 12.191 0.2075 0.9771 0.3811 44090TIP3 H297376 3.745 3.405 12.063 -0.9185 -0.8324 0.0818 44091TIP3 OH297377 6.689 10.847 2.002 -0.0544 0.1467 0.3708 44091TIP3 H197378 6.688 10.865 1.908 2.0764 0.5095 0.3704 44091TIP3 H297379 6.764 10.789 2.014 0.2865 0.8735 1.9623 44092TIP3 OH297380 0.651 6.200 2.446 -0.0061 0.2993 -0.0297 44092TIP3 H197381 0.601 6.167 2.521 1.1462 -1.6448 -0.0399 44092TIP3 H297382 0.585 6.231 2.385 -1.1699 -1.1011 0.4517 44093TIP3 OH297383 5.087 6.318 10.183 -0.1863 -0.1555 0.3933 44093TIP3 H197384 5.068 6.288 10.271 -1.4314 0.8304 0.4808 44093TIP3 H297385 5.042 6.402 10.175 0.0218 -0.1532 -1.1325 44094TIP3 OH297386 1.743 1.603 0.988 -0.0664 -0.1493 -0.5319 44094TIP3 H197387 1.730 1.664 1.060 -0.5072 -0.1843 -0.5794 44094TIP3 H297388 1.751 1.517 1.030 1.5764 0.0492 -0.3858 44095TIP3 OH297389 3.613 1.482 9.532 0.0183 -0.3060 0.3843 44095TIP3 H197390 3.562 1.405 9.558 -0.0872 -0.2540 0.3284 44095TIP3 H297391 3.638 1.465 9.441 -2.0618 0.8187 -0.4674 44096TIP3 OH297392 5.567 6.866 0.670 0.2187 0.0851 0.0892 44096TIP3 H197393 5.632 6.928 0.637 -0.4367 0.5953 -0.2679 44096TIP3 H297394 5.485 6.914 0.667 0.3818 1.0759 4.7980 44097TIP3 OH297395 10.364 1.982 0.139 -0.1452 0.1320 -0.4853 44097TIP3 H197396 10.350 2.076 0.125 -0.4655 0.3042 0.8661 44097TIP3 H297397 10.276 1.945 0.141 -0.2573 0.3716 2.5098 44098TIP3 OH297398 1.649 5.751 14.211 0.3191 0.3290 0.1957 44098TIP3 H197399 1.689 5.810 0.042 2.2656 -1.8002 1.1269 44098TIP3 H297400 1.661 5.794 14.127 -1.2878 2.6947 1.0803 44099TIP3 OH297401 9.532 12.108 9.190 0.2486 0.0713 -0.2914 44099TIP3 H197402 9.583 12.170 9.242 -1.4045 2.1353 -0.9658 44099TIP3 H297403 9.445 12.148 9.185 -0.8064 -2.1797 -1.0700 44100TIP3 OH297404 11.539 9.862 1.364 0.0224 -0.5217 0.0093 44100TIP3 H197405 11.555 9.861 1.269 1.3992 -0.7610 0.2165 44100TIP3 H297406 11.574 9.778 1.394 3.1650 1.0461 1.2058 44101TIP3 OH297407 11.478 8.600 4.176 0.2676 -0.1982 0.5208 44101TIP3 H197408 11.443 8.689 4.164 -1.1934 -0.6923 0.9119 44101TIP3 H297409 11.569 8.613 4.201 0.3652 1.1574 -0.4297 44102TIP3 OH297410 8.479 9.150 0.778 -0.4806 -0.0055 -0.2867 44102TIP3 H197411 8.466 9.094 0.855 1.0055 -2.0380 -1.3986 44102TIP3 H297412 8.394 9.150 0.734 -0.9080 -0.1668 0.5121 44103TIP3 OH297413 3.507 11.494 6.051 -0.3607 0.3842 0.2315 44103TIP3 H197414 3.453 11.507 6.129 0.7071 -0.4812 1.1588 44103TIP3 H297415 3.525 11.400 6.051 1.4495 0.6904 0.1916 44104TIP3 OH297416 5.044 2.848 13.256 0.0042 -0.1646 0.1754 44104TIP3 H197417 5.117 2.821 13.200 0.7587 0.3451 0.8799 44104TIP3 H297418 5.032 2.940 13.237 -1.3104 -0.5264 -0.8511 44105TIP3 OH297419 10.346 7.240 3.803 0.3760 0.3265 -0.1706 44105TIP3 H197420 10.283 7.182 3.846 -1.8442 1.9223 -1.0150 44105TIP3 H297421 10.423 7.186 3.789 0.4051 -0.9591 3.5959 44106TIP3 OH297422 10.296 3.855 11.800 -0.0776 -0.3135 0.4288 44106TIP3 H197423 10.254 3.921 11.744 0.0931 0.4609 1.1818 44106TIP3 H297424 10.389 3.880 11.800 0.1417 -1.1032 -0.0017 44107TIP3 OH297425 8.633 2.893 0.847 -0.3897 -0.4764 0.2208 44107TIP3 H197426 8.724 2.890 0.874 -0.5836 -1.4448 0.7856 44107TIP3 H297427 8.637 2.904 0.752 0.2970 0.7957 0.3705 44108TIP3 OH297428 8.756 9.937 12.399 -0.2087 -0.1978 0.5766 44108TIP3 H197429 8.839 9.923 12.445 0.9982 2.3395 -0.6221 44108TIP3 H297430 8.739 9.854 12.354 1.4829 -0.8945 1.1384 44109TIP3 OH297431 6.289 10.761 0.501 0.0374 -0.2020 -0.6874 44109TIP3 H197432 6.260 10.791 0.587 -1.6931 -1.8556 -0.6216 44109TIP3 H297433 6.234 10.808 0.439 0.3412 -0.0213 -0.8211 44110TIP3 OH297434 11.643 8.980 4.807 -0.3304 -0.1119 0.6992 44110TIP3 H197435 11.646 8.898 4.856 0.0419 -0.4993 0.0416 44110TIP3 H297436 11.715 8.973 4.744 -2.6305 -1.0144 -2.0567 44111TIP3 OH297437 4.298 10.242 12.355 -0.1167 0.0479 0.8156 44111TIP3 H197438 4.379 10.256 12.404 -0.3334 2.0395 0.6685 44111TIP3 H297439 4.232 10.226 12.423 -0.5200 3.3063 1.3433 44112TIP3 OH297440 11.054 1.516 4.735 -0.9241 -0.3950 0.1724 44112TIP3 H197441 11.004 1.587 4.774 -0.6075 0.1179 -0.3492 44112TIP3 H297442 11.138 1.555 4.712 -0.7491 -0.9346 -0.1218 44113TIP3 OH297443 1.717 2.736 11.870 0.7133 -0.3014 -0.3794 44113TIP3 H197444 1.657 2.709 11.801 -0.2762 1.5882 -0.3210 44113TIP3 H297445 1.794 2.681 11.857 0.0335 -0.9228 -2.1507 44114TIP3 OH297446 6.781 0.135 9.607 0.4512 -0.7611 0.7338 44114TIP3 H197447 6.742 0.182 9.534 1.8702 0.5463 0.7706 44114TIP3 H297448 6.706 0.100 9.656 -0.5774 0.0636 -0.2131 44115TIP3 OH297449 1.499 11.550 0.267 0.0132 -0.1294 -0.1080 44115TIP3 H197450 1.583 11.507 0.279 0.3962 -0.6575 -3.7017 44115TIP3 H297451 1.451 11.495 0.205 -1.4247 2.0681 -1.1217 44116TIP3 OH297452 6.788 1.572 9.603 0.5961 -0.1579 -0.3187 44116TIP3 H197453 6.761 1.598 9.514 0.4347 -2.4121 -1.0023 44116TIP3 H297454 6.711 1.526 9.638 0.7098 0.5996 0.9536 44117TIP3 OH297455 8.807 3.457 3.714 -0.1435 0.2817 0.5334 44117TIP3 H197456 8.885 3.444 3.659 -0.3884 -0.0296 0.2607 44117TIP3 H297457 8.763 3.372 3.715 0.2382 0.0683 1.8105 44118TIP3 OH297458 11.367 3.401 13.814 0.4536 -0.1206 0.1896 44118TIP3 H197459 11.332 3.487 13.790 -1.9623 -0.6210 1.6215 44118TIP3 H297460 11.335 3.342 13.746 -1.5233 -0.5603 1.4423 44119TIP3 OH297461 4.879 1.500 14.064 -0.0991 -0.4780 -0.2031 44119TIP3 H197462 4.926 1.416 14.067 1.6892 0.4508 -0.4739 44119TIP3 H297463 4.934 1.556 14.009 -1.7973 0.5762 -0.9181 44120TIP3 OH297464 9.477 7.707 1.321 0.0145 0.4749 -0.0334 44120TIP3 H197465 9.413 7.751 1.376 0.4352 0.4870 0.4520 44120TIP3 H297466 9.451 7.615 1.322 -0.9685 0.7036 -1.1889 44121TIP3 OH297467 5.760 7.040 12.756 -0.0581 -0.3302 0.1082 44121TIP3 H197468 5.749 6.968 12.818 -1.8256 -0.1612 0.0471 44121TIP3 H297469 5.807 7.000 12.682 -4.2772 -2.6883 -1.7087 44122TIP3 OH297470 1.077 8.328 3.829 -0.4487 0.1081 -0.2008 44122TIP3 H197471 1.097 8.242 3.865 1.9341 0.8954 0.5386 44122TIP3 H297472 1.098 8.320 3.736 -1.2144 -0.3697 -0.3414 44123TIP3 OH297473 11.567 3.515 13.076 -0.1793 0.0115 -0.0412 44123TIP3 H197474 11.597 3.500 13.166 -1.2015 -1.5872 0.0736 44123TIP3 H297475 11.626 3.463 13.022 1.4207 2.1786 -0.5179 44124TIP3 OH297476 5.315 1.352 10.154 0.5021 -0.0769 0.3725 44124TIP3 H197477 5.267 1.299 10.091 2.3760 -1.3316 -0.1165 44124TIP3 H297478 5.295 1.442 10.131 -1.2996 -0.5368 0.0056 44125TIP3 OH297479 0.994 0.519 3.502 -0.0300 0.0640 -0.0777 44125TIP3 H197480 1.083 0.502 3.473 0.1350 1.0173 -0.1640 44125TIP3 H297481 0.988 0.476 3.588 0.5676 0.1370 0.0065 44126TIP3 OH297482 8.241 10.004 2.118 -0.1597 -0.1683 -0.0840 44126TIP3 H197483 8.200 10.070 2.174 0.3260 -1.0293 1.3511 44126TIP3 H297484 8.169 9.965 2.070 -0.2916 2.7527 -2.6002 44127TIP3 OH297485 1.266 4.172 0.534 -0.5644 0.3020 -0.3291 44127TIP3 H197486 1.297 4.108 0.598 -0.0499 0.2575 -0.6170 44127TIP3 H297487 1.229 4.119 0.464 0.7933 0.2766 -1.0452 44128TIP3 OH297488 1.103 1.022 10.653 -0.5755 -0.0474 0.3461 44128TIP3 H197489 1.098 0.976 10.737 1.4543 -0.4510 0.2892 44128TIP3 H297490 1.163 1.095 10.669 0.9628 -0.9461 -1.0858 44129TIP3 OH297491 5.429 2.632 11.575 -0.3327 0.4311 -0.0014 44129TIP3 H197492 5.375 2.581 11.635 -1.5345 -1.2854 -2.3869 44129TIP3 H297493 5.383 2.715 11.566 -1.4904 -0.2359 -0.4189 44130TIP3 OH297494 9.895 2.973 9.759 0.7549 -0.0009 0.4406 44130TIP3 H197495 9.985 2.945 9.772 1.8190 1.3971 -2.8109 44130TIP3 H297496 9.876 2.951 9.667 -1.5941 1.3597 0.5105 44131TIP3 OH297497 9.077 11.532 0.274 -0.4545 -0.2274 -0.1500 44131TIP3 H197498 8.994 11.553 0.318 0.1602 -0.0974 0.9603 44131TIP3 H297499 9.063 11.444 0.239 -0.9420 -0.3508 0.3337 44132TIP3 OH297500 9.735 3.631 12.988 0.1435 -0.2935 0.1675 44132TIP3 H197501 9.827 3.624 13.016 0.8888 0.0374 -2.0175 44132TIP3 H297502 9.686 3.586 13.057 2.1442 -2.3250 0.3847 44133TIP3 OH297503 1.024 11.062 12.168 0.8580 0.4255 0.0170 44133TIP3 H197504 1.054 10.977 12.136 -2.0921 0.3822 -3.2977 44133TIP3 H297505 1.089 11.125 12.135 -0.1286 -0.0483 -3.1165 44134TIP3 OH297506 6.929 7.124 3.296 0.0335 0.0425 0.3314 44134TIP3 H197507 7.024 7.124 3.290 -0.0433 -0.2190 -2.7549 44134TIP3 H297508 6.907 7.211 3.330 1.3481 0.0931 1.1209 44135TIP3 OH297509 5.237 3.632 10.225 0.0294 -0.6920 0.1134 44135TIP3 H197510 5.240 3.556 10.284 -1.1243 0.2798 1.4711 44135TIP3 H297511 5.324 3.632 10.183 1.2889 -0.8563 2.5339 44136TIP3 OH297512 11.082 6.732 11.685 -0.6015 0.0805 -0.2555 44136TIP3 H197513 11.101 6.697 11.772 -1.7086 -1.3594 -0.5455 44136TIP3 H297514 11.109 6.823 11.689 2.2283 -0.6776 0.6411 44137TIP3 OH297515 10.184 0.239 4.735 0.0599 0.0158 -0.0987 44137TIP3 H197516 10.112 0.297 4.762 -0.5571 -0.3677 -0.8962 44137TIP3 H297517 10.141 0.157 4.710 0.7980 -0.2840 -0.4171 44138TIP3 OH297518 3.605 0.383 3.121 -0.7450 -0.1695 0.1960 44138TIP3 H197519 3.576 0.474 3.127 0.0388 -0.0064 1.9524 44138TIP3 H297520 3.664 0.381 3.045 -0.0290 1.0102 0.7038 44139TIP3 OH297521 11.836 6.247 4.212 0.4316 -0.2258 -0.2004 44139TIP3 H197522 11.884 6.264 4.131 0.5845 0.1162 -0.0399 44139TIP3 H297523 11.778 6.322 4.222 1.3687 0.4034 0.7011 44140TIP3 OH297524 8.968 8.271 13.042 0.1534 -0.4075 0.1410 44140TIP3 H197525 8.888 8.220 13.041 -0.8150 1.0617 -0.5207 44140TIP3 H297526 8.983 8.291 13.135 -0.7335 0.0217 0.1997 44141TIP3 OH297527 1.712 1.617 0.375 -0.2399 -0.1087 0.4766 44141TIP3 H197528 1.618 1.634 0.387 -0.4114 -0.3053 -0.4520 44141TIP3 H297529 1.717 1.574 0.289 0.7453 0.2543 0.3436 44142TIP3 OH297530 2.759 9.756 3.433 0.5628 0.2700 -0.2116 44142TIP3 H197531 2.794 9.766 3.344 -2.0540 0.8322 -1.2917 44142TIP3 H297532 2.668 9.786 3.426 0.8559 2.4919 3.2088 44143TIP3 OH297533 5.991 3.450 10.366 0.0749 0.7675 0.7945 44143TIP3 H197534 6.033 3.467 10.451 0.9852 -0.5962 0.6472 44143TIP3 H297535 6.041 3.504 10.304 -0.2748 1.3799 1.0318 44144TIP3 OH297536 0.626 5.034 2.371 -0.1289 -0.8599 0.1795 44144TIP3 H197537 0.627 5.089 2.292 -0.1425 -1.0080 0.0748 44144TIP3 H297538 0.718 5.011 2.386 -0.0065 -0.0057 0.7934 44145TIP3 OH297539 11.998 5.419 4.195 -0.2390 -0.0359 0.2860 44145TIP3 H197540 11.903 5.414 4.200 -0.4780 0.7307 -2.1359 44145TIP3 H297541 12.023 5.350 4.133 0.7105 0.1352 0.4587 44146TIP3 OH297542 6.831 3.543 12.535 -0.4051 0.3036 -0.5429 44146TIP3 H197543 6.925 3.524 12.532 0.0190 1.6464 1.5116 44146TIP3 H297544 6.797 3.480 12.599 -0.7751 0.2675 -0.7774 44147TIP3 OH297545 2.029 7.836 13.167 0.3907 0.0534 0.3231 44147TIP3 H197546 1.962 7.870 13.225 0.1236 -3.0042 2.0080 44147TIP3 H297547 2.012 7.879 13.083 -3.1457 0.0242 0.8838 44148TIP3 OH297548 5.985 6.480 3.602 -0.3084 0.2250 -0.1968 44148TIP3 H197549 5.944 6.417 3.544 -1.6256 0.7354 0.1566 44148TIP3 H297550 5.962 6.451 3.690 0.2065 0.4524 0.0205 44149TIP3 OH297551 5.782 2.692 12.055 0.2460 -0.2327 0.2621 44149TIP3 H197552 5.738 2.755 11.997 0.1630 0.1861 0.7688 44149TIP3 H297553 5.752 2.606 12.025 -0.9466 0.0441 0.6068 44150TIP3 OH297554 6.052 9.038 11.972 0.0956 0.4469 0.4337 44150TIP3 H197555 6.105 9.112 11.999 -1.8870 1.8103 0.8211 44150TIP3 H297556 6.109 8.962 11.982 1.8931 1.7941 0.9135 44151TIP3 OH297557 1.963 3.029 3.362 -0.3001 0.3917 0.3353 44151TIP3 H197558 1.944 2.962 3.296 -0.2789 0.7442 -0.0285 44151TIP3 H297559 2.042 3.073 3.331 0.0171 0.2102 0.8679 44152TIP3 OH297560 8.434 7.290 4.665 -0.1952 0.1323 0.2539 44152TIP3 H197561 8.514 7.333 4.695 0.0538 -0.7320 0.8546 44152TIP3 H297562 8.464 7.219 4.608 -0.5695 0.2971 -0.1581 44153TIP3 OH297563 11.594 2.787 10.659 -0.3724 -0.0645 -0.0523 44153TIP3 H197564 11.652 2.862 10.652 -0.9542 0.3728 -0.2080 44153TIP3 H297565 11.652 2.711 10.649 0.2003 0.3596 0.0088 44154TIP3 OH297566 10.236 10.944 10.068 -0.1252 -0.3539 -0.0100 44154TIP3 H197567 10.297 10.937 9.994 -0.3324 -1.2404 -0.1030 44154TIP3 H297568 10.150 10.926 10.030 -0.4902 1.0221 0.0952 44155TIP3 OH297569 9.368 1.156 2.009 0.0669 -0.5696 -0.3993 44155TIP3 H197570 9.412 1.223 2.061 0.3541 -0.9782 -0.1056 44155TIP3 H297571 9.434 1.087 2.000 -0.2097 -0.7891 -0.7410 44156TIP3 OH297572 2.589 5.924 13.987 0.0365 0.4313 0.6410 44156TIP3 H197573 2.656 5.870 13.944 -1.0757 -1.8009 1.5794 44156TIP3 H297574 2.509 5.907 13.937 -0.5434 0.4662 1.5394 44157TIP3 OH297575 6.719 9.994 1.424 0.1045 -0.7311 -0.2981 44157TIP3 H197576 6.667 9.915 1.411 1.6084 -1.6626 -0.7861 44157TIP3 H297577 6.809 9.964 1.431 0.4267 0.6131 3.0486 44158TIP3 OH297578 3.468 0.717 12.185 0.1480 0.1187 0.6780 44158TIP3 H197579 3.525 0.794 12.179 -0.3962 0.5711 1.2212 44158TIP3 H297580 3.493 0.664 12.109 -1.2078 2.0183 -1.2215 44159TIP3 OH297581 6.120 6.600 0.941 -0.3360 -0.2969 0.1855 44159TIP3 H197582 6.141 6.522 0.992 -1.1049 -0.5126 0.1895 44159TIP3 H297583 6.169 6.671 0.983 0.8653 -0.8734 -0.1928 44160TIP3 OH297584 9.058 8.354 11.438 0.2967 -0.1617 -0.5265 44160TIP3 H197585 8.996 8.408 11.487 0.6354 2.0603 -2.3600 44160TIP3 H297586 9.133 8.344 11.498 -0.7261 -0.6105 0.7134 44161TIP3 OH297587 9.175 9.926 10.110 0.2731 -0.2864 0.1401 44161TIP3 H197588 9.265 9.911 10.140 0.1903 -3.3351 -0.8298 44161TIP3 H297589 9.140 9.839 10.093 -1.9051 0.9118 -2.3463 44162TIP3 OH297590 4.551 2.961 11.956 0.0252 0.1051 0.4743 44162TIP3 H197591 4.486 2.923 12.014 -0.1324 -1.7506 -0.8183 44162TIP3 H297592 4.631 2.911 11.974 -0.0135 -0.4602 -0.8075 44163TIP3 OH297593 2.978 7.647 10.427 0.0989 0.1562 0.0875 44163TIP3 H197594 2.908 7.588 10.453 1.0502 -1.7487 -1.4028 44163TIP3 H297595 2.933 7.721 10.387 -1.0922 -0.9373 -0.6760 44164TIP3 OH297596 9.452 7.069 0.764 -0.1592 0.1730 0.2608 44164TIP3 H197597 9.423 7.136 0.825 0.6858 1.2067 -0.4308 44164TIP3 H297598 9.518 7.019 0.813 0.1249 0.6579 0.3832 44165TIP3 OH297599 4.770 4.720 10.299 -0.1283 0.2141 0.0142 44165TIP3 H197600 4.813 4.799 10.269 0.8280 -0.5515 -0.7071 44165TIP3 H297601 4.828 4.649 10.271 -0.2179 -0.6647 1.9023 44166TIP3 OH297602 5.587 0.358 1.523 -0.0942 0.8215 -0.3265 44166TIP3 H197603 5.633 0.431 1.481 -0.5987 1.4833 0.2443 44166TIP3 H297604 5.522 0.330 1.458 0.7930 0.1792 -0.9583 44167TIP3 OH297605 3.284 3.478 13.574 -0.0951 -0.4261 0.2011 44167TIP3 H197606 3.324 3.480 13.661 0.7607 -1.4899 -0.1533 44167TIP3 H297607 3.285 3.386 13.549 0.1028 -0.0844 -1.1424 44168TIP3 OH297608 11.587 9.307 9.456 0.1809 0.0954 -0.0941 44168TIP3 H197609 11.658 9.257 9.414 -0.8013 -2.8996 1.5270 44168TIP3 H297610 11.508 9.281 9.408 -0.1367 1.6784 -0.4650 44169TIP3 OH297611 5.216 8.418 2.518 0.1153 -0.0019 -0.5420 44169TIP3 H197612 5.283 8.387 2.580 0.1059 -1.3331 -1.1649 44169TIP3 H297613 5.259 8.490 2.471 0.1194 1.0454 0.9813 44170TIP3 OH297614 10.163 4.745 4.366 0.2628 -0.1994 0.4064 44170TIP3 H197615 10.194 4.702 4.285 -0.4591 -0.8746 0.4802 44170TIP3 H297616 10.138 4.833 4.338 0.3345 -0.3165 -0.0417 44171TIP3 OH297617 5.244 8.820 0.381 -0.2624 -0.0695 -0.9258 44171TIP3 H197618 5.213 8.901 0.421 -1.3408 0.2329 -2.3014 44171TIP3 H297619 5.327 8.803 0.425 -0.6990 0.9896 0.4128 44172TIP3 OH297620 11.666 2.734 9.524 -0.3294 0.2946 -0.5576 44172TIP3 H197621 11.718 2.745 9.445 -0.0266 0.6594 -0.3130 44172TIP3 H297622 11.640 2.823 9.549 -1.0994 0.1111 -0.6950 44173TIP3 OH297623 9.779 0.693 10.521 0.1997 -0.2583 0.7180 44173TIP3 H197624 9.710 0.631 10.545 -0.6529 -0.0018 -0.8900 44173TIP3 H297625 9.781 0.756 10.594 -0.3106 -1.0465 1.4284 44174TIP3 OH297626 3.243 3.899 10.932 0.4351 -0.4646 -0.0243 44174TIP3 H197627 3.296 3.837 10.983 -2.3498 -1.9022 1.3251 44174TIP3 H297628 3.219 3.851 10.853 2.7352 0.9313 -1.7018 44175TIP3 OH297629 7.662 11.108 10.225 -0.2800 -0.4375 0.0229 44175TIP3 H197630 7.582 11.123 10.175 0.3850 -0.0758 -0.9629 44175TIP3 H297631 7.730 11.158 10.179 0.8602 -2.0592 -0.1463 44176TIP3 OH297632 2.197 9.027 9.167 -0.3824 0.0380 -0.2832 44176TIP3 H197633 2.282 9.069 9.161 1.2183 -2.9886 -0.5596 44176TIP3 H297634 2.153 9.072 9.239 1.4083 1.6937 -0.1522 44177TIP3 OH297635 11.546 8.088 11.806 -0.2909 0.4299 0.4318 44177TIP3 H197636 11.595 8.006 11.815 -1.5996 -0.1992 2.5926 44177TIP3 H297637 11.494 8.076 11.727 0.9146 -0.0165 -0.3294 44178TIP3 OH297638 6.193 3.058 13.157 0.5806 0.2043 0.4834 44178TIP3 H197639 6.277 3.065 13.112 1.0575 -0.4662 1.2338 44178TIP3 H297640 6.176 2.964 13.160 -0.6957 0.3699 -0.5302 44179TIP3 OH297641 2.253 11.241 0.221 -0.1205 0.0833 0.0668 44179TIP3 H197642 2.198 11.252 0.299 -0.5090 0.9150 -0.3147 44179TIP3 H297643 2.210 11.294 0.154 1.8666 1.9279 0.1365 44180TIP3 OH297644 6.412 3.668 10.074 -0.2083 0.5159 0.0057 44180TIP3 H197645 6.330 3.644 10.030 0.3112 -1.3202 -0.0431 44180TIP3 H297646 6.398 3.643 10.165 0.1613 0.5471 0.0714 44181TIP3 OH297647 10.385 7.841 2.099 0.0916 -0.3001 -0.8001 44181TIP3 H197648 10.465 7.892 2.113 0.1698 -0.7848 0.6294 44181TIP3 H297649 10.320 7.906 2.071 0.5538 0.3612 -0.3653 44182TIP3 OH297650 5.379 7.980 0.032 -0.4093 -0.1225 0.2788 44182TIP3 H197651 5.297 7.953 14.225 -0.7756 1.1627 0.1244 44182TIP3 H297652 5.353 8.024 0.113 0.0358 1.0995 -0.2053 44183TIP3 OH297653 3.789 1.247 13.636 0.5228 0.6193 0.5329 44183TIP3 H197654 3.693 1.247 13.628 0.5878 -0.1061 -0.3153 44183TIP3 H297655 3.804 1.230 13.729 -0.1653 -1.0905 0.3625 44184TIP3 OH297656 5.153 11.462 11.774 0.5195 0.0702 -0.1988 44184TIP3 H197657 5.193 11.492 11.856 -0.4226 -1.4683 0.8767 44184TIP3 H297658 5.179 11.527 11.710 2.0990 0.8121 1.1130 44185TIP3 OH297659 6.982 7.905 13.821 0.7698 0.2439 0.0584 44185TIP3 H197660 6.936 7.825 13.849 -0.1526 0.1258 -1.6608 44185TIP3 H297661 6.940 7.975 13.871 -1.2215 0.1096 -1.2955 44186TIP3 OH297662 3.011 8.738 9.675 -0.6921 0.7712 -0.2672 44186TIP3 H197663 3.054 8.691 9.747 1.9649 1.7421 -1.1104 44186TIP3 H297664 3.053 8.704 9.596 1.3044 4.2925 -0.9456 44187TIP3 OH297665 11.948 12.259 0.650 0.1472 0.1536 -0.3381 44187TIP3 H197666 11.880 12.232 0.713 0.7755 -0.1918 0.2055 44187TIP3 H297667 11.924 0.088 0.627 0.1149 0.4311 0.6955 44188TIP3 OH297668 7.270 4.984 11.991 0.1889 -0.1395 -0.1081 44188TIP3 H197669 7.351 5.032 11.973 -0.1525 0.3465 -0.3730 44188TIP3 H297670 7.217 4.996 11.913 -0.2948 -0.1409 0.2141 44189TIP3 OH297671 3.385 2.779 9.584 0.2495 -0.0647 -0.0135 44189TIP3 H197672 3.294 2.770 9.556 -0.3504 1.2752 1.3419 44189TIP3 H297673 3.434 2.721 9.526 -1.4904 -0.9989 -0.6255 44190TIP3 OH297674 10.394 7.702 13.317 0.4689 -0.1439 0.0124 44190TIP3 H197675 10.324 7.739 13.263 -0.1773 -1.0053 0.2349 44190TIP3 H297676 10.432 7.777 13.362 -2.2937 0.0734 2.2372 44191TIP3 OH297677 3.897 0.194 0.648 0.0302 -0.1188 0.3899 44191TIP3 H197678 3.967 0.230 0.703 0.0805 0.0741 0.1998 44191TIP3 H297679 3.835 0.266 0.637 -0.0619 -0.2071 0.3284 44192TIP3 OH297680 10.351 8.783 0.903 0.1146 0.1663 0.0249 44192TIP3 H197681 10.267 8.814 0.870 1.4252 3.1290 -0.8196 44192TIP3 H297682 10.402 8.760 0.825 0.1591 -1.6520 0.5259 44193TIP3 OH297683 1.933 3.119 3.616 -0.8077 0.5412 0.0896 44193TIP3 H197684 1.954 3.100 3.525 1.8716 -1.5518 0.9850 44193TIP3 H297685 1.983 3.198 3.636 2.0459 -1.2131 0.6415 44194TIP3 OH297686 6.802 1.738 0.783 -0.3506 0.1429 -0.4200 44194TIP3 H197687 6.808 1.831 0.806 -1.6629 0.7810 -2.4010 44194TIP3 H297688 6.745 1.701 0.850 -1.0636 1.1205 -0.4623 44195TIP3 OH297689 7.348 8.473 5.142 0.2106 -0.0014 0.2557 44195TIP3 H197690 7.261 8.468 5.182 -0.4562 -2.8301 -1.2535 44195TIP3 H297691 7.374 8.381 5.130 1.6837 0.6899 -2.8158 44196TIP3 OH297692 0.189 5.537 13.947 0.1933 -0.1561 0.4636 44196TIP3 H197693 0.175 5.459 14.001 0.3550 -2.1357 -2.1491 44196TIP3 H297694 0.281 5.559 13.960 -0.2006 0.5834 2.3454 44197TIP3 OH297695 6.319 2.998 13.413 -0.6832 0.0916 -0.1414 44197TIP3 H197696 6.265 3.019 13.490 -1.2281 -0.1975 -0.4436 44197TIP3 H297697 6.272 2.929 13.368 -0.3614 0.2537 -0.7405 44198TIP3 OH297698 10.881 11.796 1.168 -0.1427 0.0284 -0.1994 44198TIP3 H197699 10.844 11.882 1.187 -0.1865 -0.0021 -0.1496 44198TIP3 H297700 10.942 11.779 1.240 -0.5151 -0.2069 0.0609 44199TIP3 OH297701 10.938 1.859 10.622 0.3232 0.3251 0.2594 44199TIP3 H197702 10.902 1.846 10.534 0.9771 0.1243 0.0201 44199TIP3 H297703 10.977 1.775 10.644 0.9698 0.6502 0.3662 44200TIP3 OH297704 10.957 9.995 11.631 0.7097 -0.4680 0.1032 44200TIP3 H197705 10.933 10.086 11.646 1.0925 -0.4863 0.8984 44200TIP3 H297706 10.876 9.953 11.601 0.2609 -0.0968 0.7771 44201TIP3 OH297707 8.111 3.670 4.740 -0.1753 0.0445 0.2907 44201TIP3 H197708 8.031 3.722 4.740 0.7750 1.5916 0.3551 44201TIP3 H297709 8.115 3.631 4.653 0.5899 2.6313 -0.9374 44202TIP3 OH297710 6.574 9.715 5.237 -0.4174 0.0237 0.2585 44202TIP3 H197711 6.663 9.700 5.270 0.1317 0.5030 -0.9694 44202TIP3 H297712 6.574 9.679 5.149 -1.2605 0.5995 0.0068 44203TIP3 OH297713 4.523 5.827 10.931 -0.4123 0.0981 -0.1867 44203TIP3 H197714 4.429 5.811 10.943 -0.3045 -0.6477 -0.3117 44203TIP3 H297715 4.543 5.897 10.994 -0.5000 -1.6173 1.8813 44204TIP3 OH297716 6.649 1.244 11.026 -0.1235 0.2779 0.0102 44204TIP3 H197717 6.622 1.216 10.939 0.9546 0.3365 -0.3649 44204TIP3 H297718 6.710 1.316 11.009 -0.0676 0.4292 0.8249 44205TIP3 OH297719 7.205 3.369 0.597 0.6011 -0.3293 0.6619 44205TIP3 H197720 7.212 3.382 0.692 -2.0786 -1.1927 1.0776 44205TIP3 H297721 7.116 3.397 0.576 0.4706 -1.9851 -1.2542 44206TIP3 OH297722 5.011 8.882 0.221 -0.5894 0.4689 0.8893 44206TIP3 H197723 5.084 8.862 0.280 0.5950 -0.6458 -0.8567 44206TIP3 H297724 5.010 8.978 0.216 0.2799 0.5261 1.5165 44207TIP3 OH297725 0.803 11.948 4.123 0.4913 -0.0730 0.1255 44207TIP3 H197726 0.715 11.912 4.108 -0.0036 0.5860 1.3006 44207TIP3 H297727 0.859 11.900 4.062 -0.2567 -2.2916 1.0781 44208TIP3 OH297728 11.674 10.913 0.255 0.1369 -0.4699 0.3106 44208TIP3 H197729 11.643 10.886 0.342 0.2228 -0.0686 0.4706 44208TIP3 H297730 11.663 10.836 0.200 0.9127 -1.0052 0.8880 44209TIP3 OH297731 11.188 2.233 9.855 -0.5499 -0.2914 0.1979 44209TIP3 H197732 11.121 2.177 9.816 -0.6065 0.0796 -0.2508 44209TIP3 H297733 11.260 2.174 9.876 -0.2540 -0.4109 -1.0734 44210TIP3 OH297734 6.953 0.758 14.090 -0.2581 -0.0641 0.0025 44210TIP3 H197735 7.038 0.749 14.134 -0.3380 -0.4836 0.0708 44210TIP3 H297736 6.975 0.758 13.996 -0.0874 0.8406 0.0335 44211TIP3 OH297737 6.081 0.348 12.307 0.1028 -0.2575 -0.2361 44211TIP3 H197738 5.993 0.355 12.343 0.9031 0.3452 1.7194 44211TIP3 H297739 6.092 0.254 12.289 -0.7763 -0.3992 -0.0721 44212TIP3 OH297740 3.734 6.691 12.972 0.9272 -0.9654 0.1003 44212TIP3 H197741 3.687 6.758 13.023 -0.5816 0.1669 -2.5853 44212TIP3 H297742 3.668 6.626 12.951 1.3526 -1.0907 -0.9062 44213TIP3 OH297743 3.408 5.724 9.720 -0.1712 0.4705 -0.2744 44213TIP3 H197744 3.332 5.754 9.769 -0.0176 -0.1919 0.4010 44213TIP3 H297745 3.380 5.723 9.629 -1.6228 -1.5962 0.1323 44214TIP3 OH297746 7.531 5.091 12.817 0.7957 0.3168 0.1097 44214TIP3 H197747 7.623 5.070 12.807 0.6907 0.2492 -0.7987 44214TIP3 H297748 7.495 5.084 12.729 -0.5744 -1.9069 0.7603 44215TIP3 OH297749 9.396 2.827 0.196 -0.2267 -0.0456 -0.5920 44215TIP3 H197750 9.306 2.846 0.222 -0.3802 -1.3413 -0.1180 44215TIP3 H297751 9.403 2.862 0.107 -1.4004 -0.4837 -0.8819 44216TIP3 OH297752 10.171 5.270 1.822 0.1018 -0.5478 0.5270 44216TIP3 H197753 10.101 5.296 1.763 0.2496 -0.8140 0.2321 44216TIP3 H297754 10.248 5.316 1.790 -0.2730 1.1562 1.9028 44217TIP3 OH297755 0.355 7.881 2.915 -0.1992 -0.2214 -0.6910 44217TIP3 H197756 0.343 7.834 2.833 -1.3207 -1.1738 -0.0122 44217TIP3 H297757 0.349 7.814 2.983 -0.7982 0.7367 0.2496 44218TIP3 OH297758 9.991 6.569 0.342 0.2256 0.2489 -0.1842 44218TIP3 H197759 10.025 6.505 0.404 2.4801 2.3927 0.9868 44218TIP3 H297760 10.029 6.543 0.258 0.1973 -0.5658 0.0451 44219TIP3 OH297761 9.967 1.277 9.262 0.1018 -0.0839 0.0449 44219TIP3 H197762 9.965 1.192 9.218 0.1155 -0.0582 -0.0052 44219TIP3 H297763 9.960 1.256 9.355 -0.2062 -0.1229 0.0130 44220TIP3 OH297764 0.325 5.264 4.843 0.3148 0.3646 -0.2709 44220TIP3 H197765 0.352 5.208 4.770 0.0533 -1.5885 1.0415 44220TIP3 H297766 0.359 5.220 4.921 0.4180 2.2780 0.8315 44221TIP3 OH297767 10.923 2.813 10.201 -0.0257 0.0567 0.3753 44221TIP3 H197768 10.966 2.788 10.119 -0.5826 -1.1766 0.4511 44221TIP3 H297769 10.893 2.731 10.239 -0.2474 0.6650 1.5671 44222TIP3 OH297770 8.426 2.819 12.196 0.0990 0.1173 0.0032 44222TIP3 H197771 8.333 2.798 12.207 0.4594 -1.2625 0.6127 44222TIP3 H297772 8.428 2.914 12.189 -1.2539 0.2721 1.2249 44223TIP3 OH297773 10.382 8.243 10.284 -0.3352 0.0577 0.8426 44223TIP3 H197774 10.410 8.314 10.342 -0.7847 0.0339 1.0939 44223TIP3 H297775 10.287 8.240 10.294 -0.2983 -0.7478 1.0377 44224TIP3 OH297776 10.550 4.658 13.054 -0.1626 0.7024 0.3335 44224TIP3 H197777 10.481 4.591 13.055 2.2822 -1.9896 0.1163 44224TIP3 H297778 10.586 4.656 13.143 0.6237 0.9596 0.0227 44225TIP3 OH297779 5.469 1.143 2.658 -0.3544 0.5408 -0.5811 44225TIP3 H197780 5.563 1.136 2.674 -0.3775 1.1689 -0.1561 44225TIP3 H297781 5.462 1.171 2.566 -0.0810 1.8118 -0.2330 44226TIP3 OH297782 6.613 10.813 12.522 0.1452 -0.0117 -0.2382 44226TIP3 H197783 6.569 10.893 12.493 0.8645 0.6909 0.5406 44226TIP3 H297784 6.680 10.844 12.584 1.5579 -1.0511 -1.1902 44227TIP3 OH297785 3.128 11.395 2.750 0.0946 0.5865 0.1421 44227TIP3 H197786 3.136 11.467 2.687 0.3215 0.8814 0.5088 44227TIP3 H297787 3.214 11.352 2.748 -0.0094 0.3808 -0.0034 44228TIP3 OH297788 1.673 4.799 10.321 -0.1329 0.2361 -0.5644 44228TIP3 H197789 1.768 4.800 10.327 0.1592 0.2340 -3.6350 44228TIP3 H297790 1.646 4.732 10.385 1.7914 0.8321 0.9780 44229TIP3 OH297791 4.375 5.211 8.725 -0.6960 -0.0577 -0.2572 44229TIP3 H197792 4.345 5.280 8.785 1.3597 0.3858 0.3491 44229TIP3 H297793 4.394 5.137 8.782 -2.3588 -0.9839 -0.8493 44230TIP3 OH297794 7.189 6.744 11.606 0.1068 0.2580 -0.0181 44230TIP3 H197795 7.220 6.702 11.686 1.1921 -0.2636 -0.6820 44230TIP3 H297796 7.093 6.742 11.613 0.1820 0.0343 1.1567 44231TIP3 OH297797 5.226 4.000 1.099 -0.2320 0.5565 0.0896 44231TIP3 H197798 5.248 4.093 1.103 0.1838 0.4265 1.6541 44231TIP3 H297799 5.136 3.995 1.130 0.1159 0.3585 1.1321 44232TIP3 OH297800 0.972 7.060 12.992 0.2604 -0.2092 -0.1890 44232TIP3 H197801 0.961 7.071 13.086 2.7538 1.6268 0.0081 44232TIP3 H297802 0.930 7.137 12.953 0.0469 -0.4782 -0.4914 44233TIP3 OH297803 2.734 10.584 12.133 -0.1753 -0.0215 -0.0566 44233TIP3 H197804 2.786 10.504 12.140 -0.4090 -0.2891 -1.1218 44233TIP3 H297805 2.673 10.579 12.206 -1.0455 -1.4770 -0.8200 44234TIP3 OH297806 3.740 9.047 11.377 0.2383 -0.4799 -0.4043 44234TIP3 H197807 3.718 9.026 11.286 -0.4538 1.7855 -0.8317 44234TIP3 H297808 3.658 9.035 11.425 -0.0195 0.5506 -0.5531 44235TIP3 OH297809 7.559 1.237 12.292 0.1736 0.4279 0.1360 44235TIP3 H197810 7.527 1.296 12.361 0.5681 1.6510 -0.7054 44235TIP3 H297811 7.490 1.238 12.226 -0.2111 -0.7579 0.5017 44236TIP3 OH297812 10.580 4.039 4.923 -0.6944 0.0552 0.2699 44236TIP3 H197813 10.562 3.962 4.978 0.9658 -0.2341 0.4733 44236TIP3 H297814 10.494 4.078 4.908 -1.4747 -1.2887 0.9729 44237TIP3 OH297815 9.608 9.649 1.952 -0.0050 0.2834 0.2990 44237TIP3 H197816 9.590 9.558 1.978 1.3572 -0.3653 -0.8993 44237TIP3 H297817 9.692 9.645 1.908 0.3361 2.2393 0.6707 44238TIP3 OH297818 4.501 10.876 10.660 -0.0765 -0.2216 0.5732 44238TIP3 H197819 4.449 10.854 10.738 -1.0415 -2.9389 -0.6943 44238TIP3 H297820 4.444 10.855 10.586 1.8670 -0.7287 -0.8647 44239TIP3 OH297821 5.585 1.722 13.351 -0.0678 0.6154 0.5001 44239TIP3 H197822 5.499 1.680 13.351 -0.3102 1.0996 0.4518 44239TIP3 H297823 5.647 1.651 13.363 -0.4592 0.2170 0.1751 44240TIP3 OH297824 2.104 6.223 4.003 -0.4389 0.4758 0.2304 44240TIP3 H197825 2.071 6.189 3.920 -0.6771 0.6259 0.2614 44240TIP3 H297826 2.166 6.156 4.033 0.7304 1.0891 -0.7550 44241TIP3 OH297827 3.300 0.259 2.244 0.0417 -0.1313 -0.2577 44241TIP3 H197828 3.208 0.280 2.228 0.1035 -0.5235 -1.2448 44241TIP3 H297829 3.348 0.334 2.208 0.0888 0.5691 1.2101 44242TIP3 OH297830 1.801 2.902 1.858 -0.0728 0.2656 0.2325 44242TIP3 H197831 1.819 2.812 1.831 -0.9628 -0.5460 2.0875 44242TIP3 H297832 1.887 2.943 1.866 0.4568 -0.9019 0.7737 44243TIP3 OH297833 10.865 9.069 10.801 0.2420 -0.4385 -0.0992 44243TIP3 H197834 10.904 8.981 10.806 -0.2469 -0.8544 -2.5380 44243TIP3 H297835 10.779 9.055 10.762 -0.6179 0.9658 1.1735 44244TIP3 OH297836 11.860 5.642 13.607 -0.4337 -0.0237 -0.0598 44244TIP3 H197837 11.879 5.721 13.658 0.6572 0.5623 -1.3107 44244TIP3 H297838 11.919 5.648 13.532 -0.0582 -2.2188 -0.0022 44245TIP3 OH297839 6.700 10.692 3.765 -0.0291 -0.2199 -0.0310 44245TIP3 H197840 6.669 10.765 3.820 -1.4067 0.2782 -1.3795 44245TIP3 H297841 6.730 10.734 3.684 -2.0319 -1.1672 -1.3497 44246TIP3 OH297842 5.975 4.087 3.136 -0.0403 -0.4314 -0.0183 44246TIP3 H197843 5.935 4.097 3.222 -0.0465 0.1561 -0.0817 44246TIP3 H297844 5.919 4.026 3.089 1.3794 -2.8894 1.2646 44247TIP3 OH297845 0.803 1.081 4.871 0.2359 -0.3616 -0.1280 44247TIP3 H197846 0.819 1.000 4.824 0.5807 -0.2673 -0.1808 44247TIP3 H297847 0.761 1.054 4.953 2.4733 -0.8262 0.9391 44248TIP3 OH297848 7.292 1.058 4.087 0.0903 -0.1702 -0.4880 44248TIP3 H197849 7.348 1.134 4.104 -0.0935 -0.3060 0.9036 44248TIP3 H297850 7.203 1.091 4.103 -0.2538 0.0020 -2.5088 44249TIP3 OH297851 6.649 11.701 3.001 0.5306 0.3111 -0.1717 44249TIP3 H197852 6.655 11.674 2.909 0.3148 1.0857 -0.4158 44249TIP3 H297853 6.739 11.695 3.033 1.3730 3.7000 -1.4999 44250TIP3 OH297854 12.102 8.627 9.650 -0.0453 -0.0545 0.0421 44250TIP3 H197855 12.133 8.595 9.735 -0.1904 -0.9297 -0.2270 44250TIP3 H297856 12.165 8.695 9.626 -0.0721 0.2880 0.9028 44251TIP3 OH297857 1.797 5.537 13.236 -0.2626 -0.0364 0.6867 44251TIP3 H197858 1.714 5.582 13.256 -0.2854 -0.7903 2.4812 44251TIP3 H297859 1.864 5.603 13.256 -0.3916 0.2150 0.3004 44252TIP3 OH297860 9.189 0.379 2.509 0.2255 -0.7969 1.2202 44252TIP3 H197861 9.136 0.305 2.538 -1.8469 0.6353 1.3295 44252TIP3 H297862 9.128 0.434 2.460 2.3519 -0.4822 -1.2889 44253TIP3 OH297863 12.075 4.285 10.241 -0.8971 0.1762 0.2436 44253TIP3 H197864 12.130 4.312 10.314 0.2947 -1.3536 -0.0263 44253TIP3 H297865 12.044 4.197 10.265 -1.8317 0.3279 -0.3599 44254TIP3 OH297866 1.243 10.241 3.242 -0.1651 0.0098 -0.0536 44254TIP3 H197867 1.198 10.324 3.258 -0.1540 -0.1235 0.6976 44254TIP3 H297868 1.183 10.193 3.185 0.6059 1.2118 -1.9800 44255TIP3 OH297869 1.378 1.071 3.400 0.5659 -0.3635 0.4284 44255TIP3 H197870 1.472 1.072 3.383 0.2830 1.2281 -1.4029 44255TIP3 H297871 1.353 1.163 3.398 -1.4535 -0.8699 -1.8925 44256TIP3 OH297872 1.022 8.523 10.094 0.0255 -0.1067 0.2981 44256TIP3 H197873 1.021 8.513 10.189 2.0075 0.0011 0.3581 44256TIP3 H297874 0.972 8.448 10.062 0.0375 -0.5955 1.3873 44257TIP3 OH297875 9.460 4.686 10.953 -0.5158 0.3643 0.2849 44257TIP3 H197876 9.532 4.744 10.975 -0.6749 0.2975 0.9926 44257TIP3 H297877 9.391 4.706 11.017 -1.4110 0.9345 -0.8096 44258TIP3 OH297878 3.756 2.032 10.242 0.0560 -0.8909 -0.2589 44258TIP3 H197879 3.795 1.955 10.202 0.5497 -0.9498 0.3310 44258TIP3 H297880 3.828 2.075 10.287 -0.1394 0.1116 -0.8651 44259TIP3 OH297881 6.311 9.066 0.771 0.3605 -0.0563 0.5013 44259TIP3 H197882 6.250 9.069 0.698 0.6718 1.3940 0.2644 44259TIP3 H297883 6.258 9.089 0.848 0.4791 0.6666 0.3757 44260TIP3 OH297884 2.478 9.424 13.637 0.1156 -0.3117 -0.1637 44260TIP3 H197885 2.537 9.457 13.568 0.3822 -1.1918 -0.3790 44260TIP3 H297886 2.430 9.501 13.666 -0.2944 0.0274 -1.6245 44261TIP3 OH297887 9.108 4.172 4.158 0.1729 0.0252 0.5877 44261TIP3 H197888 9.084 4.237 4.093 0.2750 -0.5587 -0.0389 44261TIP3 H297889 9.138 4.223 4.233 -0.6745 0.7091 0.4675 44262TIP3 OH297890 5.560 10.753 13.970 -0.2226 -0.1975 0.1432 44262TIP3 H197891 5.608 10.832 13.946 -1.1295 -0.2885 -2.1816 44262TIP3 H297892 5.479 10.757 13.919 -2.9048 0.0328 3.9656 44263TIP3 OH297893 9.644 2.395 12.589 0.4618 -0.5944 -0.8246 44263TIP3 H197894 9.678 2.315 12.550 1.2903 -0.3706 -0.5762 44263TIP3 H297895 9.688 2.402 12.673 -0.8771 -0.7680 -0.0790 44264TIP3 OH297896 7.264 5.118 13.965 -0.0028 -0.0069 0.0966 44264TIP3 H197897 7.253 5.047 14.028 2.2943 -0.2456 0.3320 44264TIP3 H297898 7.351 5.154 13.985 -1.7105 4.1383 1.2071 44265TIP3 OH297899 7.748 9.972 13.555 0.4647 -0.5375 -0.3454 44265TIP3 H197900 7.778 9.921 13.630 -0.0339 -0.4582 -0.0886 44265TIP3 H297901 7.798 10.053 13.560 1.1493 -0.9280 -0.6677 44266TIP3 OH297902 3.352 7.435 13.406 0.1961 -0.8176 -0.0823 44266TIP3 H197903 3.443 7.464 13.408 0.7170 -2.3927 0.8644 44266TIP3 H297904 3.339 7.401 13.318 -0.0692 1.0949 -0.8198 44267TIP3 OH297905 11.853 5.644 13.281 -0.3870 0.5080 -0.0199 44267TIP3 H197906 11.838 5.552 13.304 -2.3421 1.1408 1.4367 44267TIP3 H297907 11.946 5.658 13.297 0.0038 -1.2748 -0.5281 44268TIP3 OH297908 9.245 3.452 2.651 0.1865 0.3572 1.0376 44268TIP3 H197909 9.282 3.455 2.563 0.5356 -0.1701 1.1671 44268TIP3 H297910 9.188 3.529 2.655 -0.0068 0.2617 0.2776 44269TIP3 OH297911 10.076 2.317 11.503 0.3759 -0.1155 0.6343 44269TIP3 H197912 10.128 2.397 11.508 0.1872 -0.0815 2.6900 44269TIP3 H297913 10.000 2.341 11.449 0.5544 0.9393 0.8321 44270TIP3 OH297914 3.191 0.513 10.372 0.4718 0.8341 0.4305 44270TIP3 H197915 3.198 0.504 10.467 -1.0391 -0.1429 0.4787 44270TIP3 H297916 3.113 0.566 10.358 -0.2785 -0.4040 -0.2716 44271TIP3 OH297917 1.221 9.141 11.355 -0.1442 -0.0853 -0.1653 44271TIP3 H197918 1.310 9.114 11.332 -0.1054 0.2098 -0.3617 44271TIP3 H297919 1.218 9.133 11.451 0.6027 1.4077 0.0232 44272TIP3 OH297920 5.838 10.398 1.991 0.3338 -0.5687 0.3684 44272TIP3 H197921 5.888 10.445 2.058 0.3481 -0.2908 0.1673 44272TIP3 H297922 5.760 10.366 2.037 -0.3832 0.8541 0.2140 44273TIP3 OH297923 0.049 1.031 4.783 -0.2512 -0.6393 -0.2013 44273TIP3 H197924 12.236 1.001 4.835 0.2332 0.5199 1.2212 44273TIP3 H297925 0.119 1.046 4.846 0.0031 2.0041 -0.9647 44274TIP3 OH297926 0.812 9.136 4.980 0.3719 -0.0061 -0.0173 44274TIP3 H197927 0.868 9.118 5.055 -0.5192 1.8633 1.1879 44274TIP3 H297928 0.730 9.089 4.999 0.0892 0.5955 0.2914 44275TIP3 OH297929 0.878 7.684 1.473 0.2203 0.5835 -0.6499 44275TIP3 H197930 0.837 7.649 1.552 -0.2355 0.4500 -0.9428 44275TIP3 H297931 0.834 7.768 1.459 -0.5047 0.0897 -1.3997 44276TIP3 OH297932 1.325 0.846 13.263 0.1816 0.5913 -0.3624 44276TIP3 H197933 1.272 0.913 13.306 1.5458 2.3126 -1.2670 44276TIP3 H297934 1.371 0.892 13.192 1.3499 -1.2436 -0.8810 44277TIP3 OH297935 9.650 3.327 4.738 0.2240 0.4914 -0.0971 44277TIP3 H197936 9.581 3.353 4.800 1.5092 0.3907 1.4236 44277TIP3 H297937 9.602 3.299 4.660 -1.4982 -0.3504 1.2054 44278TIP3 OH297938 6.572 7.863 13.685 -0.1030 0.3215 -0.2434 44278TIP3 H197939 6.485 7.825 13.675 -0.7958 2.0145 -1.1207 44278TIP3 H297940 6.576 7.889 13.777 1.4513 -4.0842 1.2108 44279TIP3 OH297941 12.234 5.317 2.191 -0.0746 -0.0912 0.1511 44279TIP3 H197942 12.237 5.281 2.280 -0.1126 -0.0600 0.1652 44279TIP3 H297943 12.223 5.412 2.205 -0.6155 -0.1472 0.1072 44280TIP3 OH297944 2.513 0.839 12.780 -0.3978 0.2061 -0.3807 44280TIP3 H197945 2.420 0.831 12.757 -0.2526 -0.2405 -0.8533 44280TIP3 H297946 2.524 0.930 12.805 -1.2263 -0.0127 0.8854 44281TIP3 OH297947 12.004 6.874 1.951 0.1929 0.4621 -0.3811 44281TIP3 H197948 11.922 6.893 1.904 -0.4793 -0.0216 0.5798 44281TIP3 H297949 12.021 6.782 1.933 0.9531 0.7405 -1.1940 44282TIP3 OH297950 3.668 4.779 12.012 -0.3455 -0.6774 -0.0373 44282TIP3 H197951 3.725 4.853 12.032 -0.0175 -0.9203 -0.0669 44282TIP3 H297952 3.613 4.811 11.941 -2.6302 0.7697 2.2080 44283TIP3 OH297953 10.865 9.536 13.918 0.3850 0.1892 0.8350 44283TIP3 H197954 10.852 9.445 13.947 -1.3230 0.1647 0.1512 44283TIP3 H297955 10.837 9.589 13.992 -0.3283 0.1346 0.6146 44284TIP3 OH297956 9.322 11.791 10.219 0.2908 0.2081 -0.2583 44284TIP3 H197957 9.417 11.781 10.210 0.1012 0.2131 -2.8009 44284TIP3 H297958 9.291 11.703 10.241 0.7938 0.0442 -0.1852 44285TIP3 OH297959 10.746 1.637 13.283 -0.4683 0.0758 0.2388 44285TIP3 H197960 10.721 1.631 13.375 0.3436 -0.8822 0.4102 44285TIP3 H297961 10.840 1.618 13.282 -0.6442 -0.9014 -0.8799 44286TIP3 OH297962 7.960 5.064 9.938 -0.3900 -0.2345 0.0510 44286TIP3 H197963 7.892 5.126 9.964 0.3860 0.3464 0.7488 44286TIP3 H297964 7.917 5.007 9.874 -1.0200 1.2829 -0.9345 44287TIP3 OH297965 2.247 9.309 9.906 -0.2311 0.4018 -0.4581 44287TIP3 H197966 2.155 9.288 9.892 0.1205 -0.2690 -1.9140 44287TIP3 H297967 2.246 9.397 9.944 -1.4649 0.3388 -0.3123 44288TIP3 OH297968 7.231 3.243 9.308 0.0383 0.6056 0.4185 44288TIP3 H197969 7.142 3.209 9.319 0.4842 -1.2206 -1.1507 44288TIP3 H297970 7.226 3.297 9.229 0.1868 0.9907 0.6733 44289TIP3 OH297971 11.084 5.400 3.465 0.0550 0.0168 -0.0967 44289TIP3 H197972 11.083 5.375 3.373 1.7633 0.4802 -0.2733 44289TIP3 H297973 11.014 5.464 3.474 1.2963 1.6823 -1.6113 44290TIP3 OH297974 2.837 4.726 14.031 -0.5294 0.4025 0.3181 44290TIP3 H197975 2.752 4.763 14.005 -0.6567 1.0023 1.5423 44290TIP3 H297976 2.855 4.659 13.964 -0.7997 1.9098 -1.3268 44291TIP3 OH297977 0.689 6.492 10.790 0.2303 0.3823 0.6486 44291TIP3 H197978 0.599 6.520 10.804 0.1124 -0.3533 1.4688 44291TIP3 H297979 0.742 6.566 10.820 -0.0846 1.1802 -0.6849 44292TIP3 OH297980 6.684 3.521 0.665 -0.2195 -0.1073 -0.0212 44292TIP3 H197981 6.726 3.607 0.665 -1.6833 0.6401 0.0564 44292TIP3 H297982 6.641 3.516 0.580 -1.5897 0.0014 0.6382 44293TIP3 OH297983 8.027 1.681 11.005 -0.3019 0.0773 0.1937 44293TIP3 H197984 8.105 1.625 11.007 -1.3945 -1.5370 -0.4179 44293TIP3 H297985 8.037 1.733 10.926 0.1780 -0.0871 0.1406 44294TIP3 OH297986 9.290 5.520 11.934 0.1951 -0.3578 0.4650 44294TIP3 H197987 9.236 5.501 12.010 -0.3592 -2.9602 -0.4608 44294TIP3 H297988 9.311 5.434 11.898 1.6155 0.7369 -1.5075 44295TIP3 OH297989 11.358 8.157 9.897 0.1666 -0.4426 0.2521 44295TIP3 H197990 11.271 8.158 9.937 0.8551 0.3876 1.8190 44295TIP3 H297991 11.377 8.249 9.878 0.6694 -0.6279 -0.1695 44296TIP3 OH297992 11.830 4.600 11.549 0.6163 -0.4046 -0.0484 44296TIP3 H197993 11.848 4.625 11.639 -0.4102 -1.2106 0.4092 44296TIP3 H297994 11.739 4.626 11.534 0.8308 -0.1142 -0.9198 44297TIP3 OH297995 5.798 3.405 4.837 0.2883 -0.0308 -0.1317 44297TIP3 H197996 5.731 3.397 4.769 -0.3096 -1.4122 0.5821 44297TIP3 H297997 5.830 3.316 4.849 0.9068 0.3170 0.8968 44298TIP3 OH297998 6.645 8.542 4.456 0.1724 -0.2278 0.1288 44298TIP3 H197999 6.738 8.562 4.450 0.1822 -0.0489 0.7960 44298TIP3 H298000 6.642 8.453 4.492 0.0894 -0.1460 0.3315 44299TIP3 OH298001 9.823 11.027 12.477 0.2775 0.1859 -0.4054 44299TIP3 H198002 9.777 11.019 12.394 -0.8905 -0.7609 0.2938 44299TIP3 H298003 9.772 10.973 12.538 1.3061 0.5603 0.8375 44300TIP3 OH298004 5.857 3.995 3.390 0.1202 -0.2723 0.1031 44300TIP3 H198005 5.818 3.925 3.442 -3.1070 1.9462 0.9538 44300TIP3 H298006 5.915 4.041 3.451 1.9551 -1.8039 -0.3604 44301TIP3 OH298007 2.054 3.710 0.003 -0.2296 -0.0835 -0.1524 44301TIP3 H198008 2.070 3.646 0.072 1.6362 0.8086 0.3166 44301TIP3 H298009 1.959 3.720 0.001 -0.4655 -1.8210 0.6913 44302TIP3 OH298010 11.234 6.042 12.131 -0.3160 0.2383 -0.7725 44302TIP3 H198011 11.139 6.028 12.131 -0.0074 -2.4525 -0.3140 44302TIP3 H298012 11.265 6.000 12.051 0.5281 0.6012 -0.6451 44303TIP3 OH298013 7.131 3.620 13.089 -0.1948 0.0964 -0.1144 44303TIP3 H198014 7.091 3.636 13.004 2.6260 1.9369 -1.2098 44303TIP3 H298015 7.171 3.703 13.114 1.1741 -1.0586 1.8435 44304TIP3 OH298016 1.826 11.645 1.097 -0.7080 -0.1861 -0.3955 44304TIP3 H198017 1.880 11.585 1.045 0.4997 -1.6748 2.3689 44304TIP3 H298018 1.795 11.592 1.171 -2.5053 1.7447 0.3405 44305TIP3 OH298019 10.907 2.321 3.163 0.9831 -0.3300 0.1163 44305TIP3 H198020 10.970 2.279 3.222 2.0523 -1.8585 -1.9805 44305TIP3 H298021 10.958 2.387 3.116 0.7084 -0.6307 -0.6215 44306TIP3 OH298022 7.762 0.991 10.554 0.1062 0.2527 -0.0433 44306TIP3 H198023 7.759 0.949 10.640 -0.7607 -0.2111 -0.2957 44306TIP3 H298024 7.763 1.085 10.574 -0.0101 0.1490 0.4743 44307TIP3 OH298025 3.356 9.520 13.077 0.2587 -0.9363 -0.2580 44307TIP3 H198026 3.396 9.566 13.003 -0.4885 0.6598 0.2700 44307TIP3 H298027 3.359 9.428 13.052 -0.0662 -0.4532 -2.3342 44308TIP3 OH298028 11.487 6.086 11.543 -0.0013 -0.0842 -0.2057 44308TIP3 H198029 11.578 6.060 11.561 -0.7386 -2.2221 0.7289 44308TIP3 H298030 11.450 6.104 11.630 -0.1236 2.2390 -0.6762 44309TIP3 OH298031 12.166 9.297 5.228 -0.4529 -0.4658 -0.1948 44309TIP3 H198032 12.125 9.275 5.144 -0.2402 0.8885 -0.6760 44309TIP3 H298033 12.166 9.392 5.230 -1.5647 -0.4577 1.9111 44310TIP3 OH298034 0.647 0.889 0.573 -0.3052 -0.4554 0.0076 44310TIP3 H198035 0.714 0.934 0.625 -0.5817 0.1700 -0.1720 44310TIP3 H298036 0.673 0.796 0.577 1.0085 -0.1477 -0.6924 44311TIP3 OH298037 3.013 6.950 0.183 0.3650 -0.4493 -0.2367 44311TIP3 H198038 2.994 6.955 0.277 1.4685 -2.9951 0.1994 44311TIP3 H298039 3.095 6.902 0.177 0.0573 -0.8202 -2.5370 44312TIP3 OH298040 9.430 1.497 4.738 0.1654 0.6514 -0.1296 44312TIP3 H198041 9.409 1.564 4.802 -0.1606 0.0093 0.4452 44312TIP3 H298042 9.526 1.496 4.734 0.2237 0.0388 1.0623 44313TIP3 OH298043 0.779 5.789 0.737 0.4788 0.0920 0.2454 44313TIP3 H198044 0.746 5.832 0.816 -0.6319 -0.2762 0.0003 44313TIP3 H298045 0.850 5.845 0.707 1.5419 -0.2258 2.0075 44314TIP3 OH298046 6.836 3.846 2.765 -0.9589 0.2184 -0.4735 44314TIP3 H198047 6.917 3.885 2.733 -0.2090 -1.1149 -0.2980 44314TIP3 H298048 6.821 3.771 2.707 0.0536 -1.8312 1.7674 44315TIP3 OH298049 1.054 0.551 3.194 0.6898 0.1329 0.1938 44315TIP3 H198050 1.005 0.473 3.217 -0.5415 1.3072 1.8221 44315TIP3 H298051 1.131 0.549 3.251 2.1346 -1.2381 -1.7090 44316TIP3 OH298052 2.089 10.832 0.790 -0.1132 -0.2548 0.0712 44316TIP3 H198053 2.167 10.887 0.806 0.7241 -1.7572 1.4404 44316TIP3 H298054 2.017 10.883 0.827 0.9692 -0.9858 3.6564 44317TIP3 OH298055 4.156 8.969 9.540 0.6829 0.0421 -0.1529 44317TIP3 H198056 4.081 9.018 9.571 1.0678 0.2379 0.4931 44317TIP3 H298057 4.123 8.917 9.466 -0.2694 -0.4640 0.6069 44318TIP3 OH298058 8.561 12.189 4.691 -0.5762 -0.9137 0.8323 44318TIP3 H198059 8.602 12.112 4.652 0.9730 -0.9628 2.4150 44318TIP3 H298060 8.522 12.157 4.772 -0.7402 -0.2029 1.0413 44319TIP3 OH298061 5.170 0.925 10.551 0.1224 -0.4365 -0.4554 44319TIP3 H198062 5.107 0.992 10.523 -0.1407 -0.9618 -1.1666 44319TIP3 H298063 5.246 0.975 10.582 -0.2559 0.1937 -0.5203 44320TIP3 OH298064 0.138 0.375 13.469 0.0012 0.2513 0.7070 44320TIP3 H198065 0.116 0.375 13.376 0.6721 0.9152 0.5419 44320TIP3 H298066 0.073 0.317 13.509 0.6368 -1.3168 -0.3927 44321TIP3 OH298067 3.094 3.856 4.991 -0.8757 -0.2055 0.1368 44321TIP3 H198068 3.144 3.804 4.929 -1.8200 -0.9757 -0.0176 44321TIP3 H298069 3.039 3.912 4.937 1.1223 2.0521 0.2836 44322TIP3 OH298070 7.432 10.384 3.290 -0.0088 0.0974 0.0819 44322TIP3 H198071 7.353 10.426 3.324 0.4122 -0.6377 2.1156 44322TIP3 H298072 7.443 10.307 3.346 0.8987 -1.0619 -1.6240 44323TIP3 OH298073 5.611 11.653 2.439 0.0571 -0.4071 0.1028 44323TIP3 H198074 5.548 11.683 2.374 0.4430 0.0392 -0.0630 44323TIP3 H298075 5.572 11.677 2.523 -1.5833 -3.0487 0.2162 44324TIP3 OH298076 1.257 8.049 2.432 0.4069 -0.3541 0.0944 44324TIP3 H198077 1.173 8.015 2.463 -0.1926 0.4998 -0.5475 44324TIP3 H298078 1.252 8.043 2.337 0.8264 0.2835 0.0291 44325TIP3 OH298079 2.013 2.588 1.260 -0.1444 -0.4174 0.0598 44325TIP3 H198080 2.050 2.674 1.281 -1.4699 0.2447 -0.1898 44325TIP3 H298081 2.062 2.559 1.183 3.3593 -1.9332 2.5774 44326TIP3 OH298082 11.838 2.089 0.262 -0.6100 0.1667 -0.4642 44326TIP3 H198083 11.901 2.017 0.257 -2.1782 -1.2861 -0.1163 44326TIP3 H298084 11.853 2.139 0.181 2.1899 0.9862 0.4378 44327TIP3 OH298085 5.250 6.825 3.292 0.3797 -0.1873 0.0621 44327TIP3 H198086 5.225 6.914 3.268 0.0549 -0.0460 0.9162 44327TIP3 H298087 5.172 6.772 3.274 0.3315 -0.1783 0.2417 44328TIP3 OH298088 9.770 7.113 13.818 1.1549 -0.3232 -0.5331 44328TIP3 H198089 9.714 7.143 13.890 2.6254 -1.1764 1.0441 44328TIP3 H298090 9.710 7.077 13.753 -0.2734 1.2637 -0.1462 44329TIP3 OH298091 4.219 3.878 0.327 -0.7322 -0.0733 0.0404 44329TIP3 H198092 4.231 3.784 0.325 -1.0360 -0.1015 -2.3355 44329TIP3 H298093 4.304 3.912 0.357 -1.1954 -1.0941 2.8490 44330TIP3 OH298094 8.020 3.857 4.431 -0.2861 0.2889 0.0521 44330TIP3 H198095 7.974 3.842 4.514 1.0899 1.2773 1.0340 44330TIP3 H298096 8.060 3.943 4.441 -0.9335 0.8990 -2.0726 44331TIP3 OH298097 10.234 4.840 10.656 -0.5844 -0.5775 -0.0043 44331TIP3 H198098 10.235 4.936 10.659 -1.9028 -0.5551 0.1976 44331TIP3 H298099 10.280 4.818 10.575 -2.4636 0.3419 -1.4056 44332TIP3 OH298100 11.033 8.071 4.343 0.0437 -0.5721 0.3937 44332TIP3 H198101 11.017 8.008 4.273 -0.6955 0.8233 -0.7472 44332TIP3 H298102 10.946 8.105 4.365 0.5800 1.4866 -0.4392 44333TIP3 OH298103 4.963 6.908 11.083 0.0861 -1.0438 -0.8940 44333TIP3 H198104 5.008 6.882 11.163 -0.2951 0.3054 -0.2139 44333TIP3 H298105 4.878 6.865 11.087 -0.1560 -0.5237 -0.2716 44334TIP3 OH298106 4.026 9.407 1.726 0.0308 -0.0019 -0.4036 44334TIP3 H198107 3.978 9.364 1.655 -0.8770 0.8226 -0.3078 44334TIP3 H298108 4.039 9.337 1.791 1.3951 -0.9246 -1.5930 44335TIP3 OH298109 5.699 3.889 12.349 0.0651 -0.1104 0.0506 44335TIP3 H198110 5.780 3.899 12.299 0.6048 -0.4916 0.8273 44335TIP3 H298111 5.728 3.868 12.438 -0.7923 2.5059 1.0692 44336TIP3 OH298112 3.278 4.922 4.359 -0.7830 0.0096 0.1940 44336TIP3 H198113 3.353 4.980 4.366 -1.0062 0.2885 0.2693 44336TIP3 H298114 3.316 4.834 4.358 -0.4339 0.1604 -0.1073 44337TIP3 OH298115 9.443 2.386 12.108 0.6449 -0.2013 0.2571 44337TIP3 H198116 9.427 2.400 12.201 -2.5964 -1.1501 -0.0293 44337TIP3 H298117 9.411 2.466 12.066 0.7379 -0.3645 -0.1320 44338TIP3 OH298118 3.862 4.691 10.547 0.0384 -0.1314 0.1206 44338TIP3 H198119 3.938 4.742 10.573 -0.2587 -0.1040 0.9844 44338TIP3 H298120 3.891 4.600 10.555 0.8341 -0.1562 -2.2232 44339TIP3 OH298121 8.482 11.274 1.708 0.1886 0.2939 -0.2992 44339TIP3 H198122 8.414 11.238 1.651 0.9747 0.2574 -1.2419 44339TIP3 H298123 8.551 11.303 1.648 1.9380 -1.5514 0.6912 44340TIP3 OH298124 5.825 8.687 4.330 0.3599 -0.4367 0.0128 44340TIP3 H198125 5.844 8.777 4.306 0.9678 -0.3049 0.9063 44340TIP3 H298126 5.744 8.666 4.285 0.9468 0.0819 -1.3401 44341TIP3 OH298127 8.348 10.188 10.398 0.1074 -0.7983 0.1293 44341TIP3 H198128 8.408 10.192 10.324 1.4754 1.6416 1.2644 44341TIP3 H298129 8.400 10.213 10.474 -1.9040 -0.4416 1.4937 44342TIP3 OH298130 0.152 8.191 4.948 0.4801 0.1259 0.1804 44342TIP3 H198131 0.170 8.100 4.922 1.1891 0.1108 0.7027 44342TIP3 H298132 0.118 8.183 5.038 2.9223 0.5355 1.2096 44343TIP3 OH298133 7.295 12.239 12.574 0.4619 0.4087 -0.1638 44343TIP3 H198134 7.374 0.009 12.619 -0.2350 0.6852 0.8973 44343TIP3 H298135 7.317 12.244 12.481 0.5438 3.6265 -0.0649 44344TIP3 OH298136 3.356 8.518 4.381 0.2068 -0.0427 -0.3043 44344TIP3 H198137 3.298 8.554 4.314 -2.0669 -0.3815 1.3843 44344TIP3 H298138 3.426 8.583 4.390 -1.4556 1.8297 -0.3669 44345TIP3 OH298139 10.521 3.044 13.850 0.1460 0.2358 0.1086 44345TIP3 H198140 10.553 3.128 13.816 -0.1286 -0.3629 -1.7670 44345TIP3 H298141 10.598 3.001 13.886 0.9926 -0.0770 -1.9598 44346TIP3 OH298142 11.361 4.611 10.048 -0.0827 0.7310 0.1282 44346TIP3 H198143 11.369 4.530 10.098 0.0270 0.6797 0.0267 44346TIP3 H298144 11.451 4.636 10.027 -0.1315 0.7338 -0.0774 44347TIP3 OH298145 5.441 3.288 3.557 -0.8104 -0.1694 -0.3189 44347TIP3 H198146 5.531 3.274 3.526 0.3650 1.0805 2.2859 44347TIP3 H298147 5.425 3.216 3.618 -0.6189 0.9944 1.1318 44348TIP3 OH298148 1.178 0.738 13.639 0.1537 -0.2293 0.3617 44348TIP3 H198149 1.240 0.701 13.701 -0.3477 -1.0203 0.4122 44348TIP3 H298150 1.162 0.668 13.576 0.5344 0.5113 -0.5776 44349TIP3 OH298151 5.850 10.553 13.424 0.1243 -0.2742 -0.3799 44349TIP3 H198152 5.811 10.477 13.466 0.2430 0.2592 0.7249 44349TIP3 H298153 5.841 10.536 13.330 2.9279 -3.0965 -0.2867 44350TIP3 OH298154 5.542 7.902 3.189 0.0369 0.3894 -0.5680 44350TIP3 H198155 5.505 7.937 3.108 2.5918 -1.0518 -2.5518 44350TIP3 H298156 5.615 7.960 3.209 -0.2886 0.4602 0.4304 44351TIP3 OH298157 0.082 0.804 2.621 0.2535 -0.1433 0.1515 44351TIP3 H198158 0.162 0.844 2.587 0.4244 -1.2764 -0.8623 44351TIP3 H298159 0.098 0.710 2.615 -1.0955 -0.3891 0.0603 44352TIP3 OH298160 0.383 7.526 1.395 0.6784 -0.2988 0.0305 44352TIP3 H198161 0.439 7.508 1.471 0.6881 -1.9123 -0.3274 44352TIP3 H298162 0.294 7.510 1.427 0.6215 -0.2446 -0.0989 44353TIP3 OH298163 3.827 1.485 11.897 -0.4226 -0.0202 0.0525 44353TIP3 H198164 3.800 1.497 11.988 -1.2378 1.1885 -0.3235 44353TIP3 H298165 3.855 1.393 11.892 0.6985 0.1811 1.7699 44354TIP3 OH298166 5.729 5.493 4.136 -0.2799 0.2935 0.0759 44354TIP3 H198167 5.694 5.430 4.198 -0.4955 1.0802 0.7734 44354TIP3 H298168 5.758 5.567 4.190 0.4624 0.5744 -0.6715 44355TIP3 OH298169 6.076 7.560 1.537 0.0209 0.3901 0.0023 44355TIP3 H198170 6.143 7.501 1.571 0.8515 1.9175 1.1725 44355TIP3 H298171 6.054 7.616 1.611 -0.1631 2.0409 -1.2382 44356TIP3 OH298172 5.349 7.181 4.378 0.7965 -0.1110 -0.0770 44356TIP3 H198173 5.300 7.108 4.339 0.0061 -0.2845 1.1947 44356TIP3 H298174 5.321 7.258 4.328 1.1041 -0.5567 -0.9635 44357TIP3 OH298175 0.325 7.816 5.479 -0.5308 0.3747 -0.0858 44357TIP3 H198176 0.420 7.815 5.490 -0.3739 -1.7132 -1.0657 44357TIP3 H298177 0.306 7.900 5.438 0.8806 0.8540 0.1998 44358TIP3 OH298178 0.890 10.962 10.633 -0.3075 0.0894 0.2679 44358TIP3 H198179 0.943 11.039 10.613 -0.7047 0.7815 1.8152 44358TIP3 H298180 0.808 10.977 10.587 -0.7668 1.0875 1.3975 44359TIP3 OH298181 6.913 9.588 1.981 0.1186 0.2176 -0.4564 44359TIP3 H198182 6.834 9.615 2.027 -0.2367 1.3431 -1.6707 44359TIP3 H298183 6.909 9.634 1.897 2.2967 0.6985 -0.3592 44360TIP3 OH298184 6.872 9.881 10.606 -0.1114 0.2689 0.6700 44360TIP3 H198185 6.820 9.830 10.544 -1.0858 1.9773 0.0359 44360TIP3 H298186 6.944 9.823 10.630 0.1621 -0.5402 -1.8633 44361TIP3 OH298187 4.834 5.031 11.232 0.2446 0.1152 -0.0215 44361TIP3 H198188 4.929 5.041 11.233 0.1779 0.9343 -0.6275 44361TIP3 H298189 4.801 5.117 11.205 -0.6545 -0.2403 -0.0959 44362TIP3 OH298190 3.418 10.034 0.002 0.7880 0.1641 0.0023 44362TIP3 H198191 3.407 10.057 0.095 1.5949 -1.9148 0.6722 44362TIP3 H298192 3.329 10.024 14.202 0.4662 1.9372 0.2485 44363TIP3 OH298193 9.688 9.919 10.118 -0.0294 0.4221 -0.4820 44363TIP3 H198194 9.784 9.919 10.117 0.0251 -2.2390 -1.3970 44363TIP3 H298195 9.664 9.955 10.032 0.2316 -0.9864 -1.1734 44364TIP3 OH298196 6.421 10.482 4.074 0.0264 -0.1319 -0.1194 44364TIP3 H198197 6.473 10.474 3.994 0.1898 -0.3593 0.0064 44364TIP3 H298198 6.332 10.459 4.047 -0.4892 2.4468 -0.8351 44365TIP3 OH298199 1.423 11.666 11.049 -0.4667 0.2961 0.2023 44365TIP3 H198200 1.375 11.709 11.120 -0.4971 -0.8966 0.9356 44365TIP3 H298201 1.356 11.641 10.985 -0.6185 0.1331 0.4239 44366TIP3 OH298202 10.704 8.451 2.033 -0.5525 0.4129 0.0927 44366TIP3 H198203 10.620 8.468 2.075 0.1836 1.0738 1.3648 44366TIP3 H298204 10.749 8.536 2.036 0.2169 0.0304 -0.4406 44367TIP3 OH298205 9.640 1.028 10.515 0.4735 0.0732 0.0148 44367TIP3 H198206 9.638 1.108 10.567 -0.4016 0.1285 -0.0864 44367TIP3 H298207 9.680 0.962 10.573 -0.4607 0.1369 0.7667 44368TIP3 OH298208 5.525 6.570 4.933 -0.1355 0.1475 0.0845 44368TIP3 H198209 5.489 6.502 4.990 1.6378 -1.8158 -1.0041 44368TIP3 H298210 5.476 6.560 4.851 0.1473 0.1524 -0.0857 44369TIP3 OH298211 8.464 11.908 3.271 -0.0200 -0.1364 -0.5055 44369TIP3 H198212 8.383 11.924 3.321 0.0721 1.2461 -0.7813 44369TIP3 H298213 8.517 11.855 3.330 -0.7114 -0.1863 0.0920 44370TIP3 OH298214 1.950 8.584 10.302 0.0079 0.7301 -0.4014 44370TIP3 H198215 2.023 8.523 10.293 -0.7162 0.0589 -2.1689 44370TIP3 H298216 1.961 8.623 10.388 0.5626 -1.8152 0.7606 44371TIP3 OH298217 3.123 4.894 10.233 0.2508 0.1304 -0.1828 44371TIP3 H198218 3.116 4.988 10.223 -0.2654 0.1935 0.6247 44371TIP3 H298219 3.038 4.860 10.205 0.4724 -0.1019 -0.5752 44372TIP3 OH298220 10.485 0.258 4.696 -0.1553 0.0295 0.0718 44372TIP3 H198221 10.502 0.170 4.662 -0.4645 -0.1441 0.3720 44372TIP3 H298222 10.390 0.266 4.697 -0.1494 0.0678 0.8175 44373TIP3 OH298223 5.730 1.661 13.079 0.1855 0.1139 0.2302 44373TIP3 H198224 5.772 1.745 13.100 -0.3890 0.0281 1.8518 44373TIP3 H298225 5.651 1.659 13.133 0.2190 -1.5049 0.2761 44374TIP3 OH298226 7.358 12.018 2.253 -0.5234 -0.2927 0.5978 44374TIP3 H198227 7.346 11.974 2.337 0.0019 0.8132 1.2723 44374TIP3 H298228 7.443 12.061 2.260 -1.2794 1.3632 0.2419 44375TIP3 OH298229 5.378 0.184 1.393 0.2005 -0.1923 -0.2861 44375TIP3 H198230 5.326 0.230 1.458 1.8744 -0.3965 1.2922 44375TIP3 H298231 5.317 0.165 1.322 -1.4124 1.1063 0.6806 44376TIP3 OH298232 10.521 3.366 5.605 0.1166 -0.0228 -0.4591 44376TIP3 H198233 10.479 3.442 5.645 -2.9361 -0.4998 -2.3905 44376TIP3 H298234 10.565 3.400 5.527 0.3749 0.0088 -0.3003 44377TIP3 OH298235 8.783 1.531 11.006 0.1229 0.1686 -0.0785 44377TIP3 H198236 8.747 1.616 10.982 0.2815 -0.0886 -1.2677 44377TIP3 H298237 8.780 1.480 10.925 -1.4635 -1.4999 0.9555 44378TIP3 OH298238 5.424 4.653 0.887 0.3705 0.7069 -0.1859 44378TIP3 H198239 5.484 4.587 0.851 1.3888 0.7438 1.3406 44378TIP3 H298240 5.369 4.678 0.813 -2.1162 -3.9320 -0.3144 44379TIP3 OH298241 4.429 6.755 14.160 -0.0973 -0.1147 0.2223 44379TIP3 H198242 4.516 6.753 14.198 -0.0696 0.5983 0.2091 44379TIP3 H298243 4.374 6.797 14.226 -0.2988 0.0202 -0.0267 44380TIP3 OH298244 4.839 2.586 4.592 -0.6973 -0.3449 0.5836 44380TIP3 H198245 4.800 2.634 4.665 -0.6067 -0.3445 0.6317 44380TIP3 H298246 4.764 2.548 4.545 -0.9259 1.3174 -0.4992 44381TIP3 OH298247 1.744 6.206 13.884 0.0727 0.2285 -0.3995 44381TIP3 H198248 1.779 6.211 13.796 -2.2815 -1.3281 -1.5352 44381TIP3 H298249 1.787 6.130 13.924 1.1922 0.9792 -0.1461 44382TIP3 OH298250 8.158 5.267 9.842 -0.8214 0.4313 -0.4786 44382TIP3 H198251 8.140 5.320 9.920 0.2285 -0.0602 0.1246 44382TIP3 H298252 8.079 5.216 9.828 0.0059 -1.8167 2.1964 44383TIP3 OH298253 4.841 8.960 12.453 -0.0674 0.1482 -0.6393 44383TIP3 H198254 4.824 9.033 12.393 0.0607 2.8816 2.3209 44383TIP3 H298255 4.754 8.932 12.482 -0.1299 1.8974 1.0923 44384TIP3 OH298256 3.464 5.468 11.178 0.2361 0.5116 0.3129 44384TIP3 H198257 3.375 5.436 11.166 0.7303 -0.7863 -0.1060 44384TIP3 H298258 3.516 5.389 11.194 1.6915 0.9744 -1.6906 44385TIP3 OH298259 11.636 5.137 13.684 0.0212 0.1142 0.1142 44385TIP3 H198260 11.708 5.200 13.680 -1.3278 1.6668 -1.9601 44385TIP3 H298261 11.645 5.096 13.770 2.8243 0.8442 0.2824 44386TIP3 OH298262 11.451 4.799 9.379 -0.2031 -0.3593 -0.2058 44386TIP3 H198263 11.385 4.867 9.365 -1.6263 -1.7324 -0.4053 44386TIP3 H298264 11.532 4.837 9.344 -1.6248 0.0333 -3.4402 44387TIP3 OH298265 1.798 7.462 4.119 -0.2408 0.7386 -0.3847 44387TIP3 H198266 1.830 7.551 4.130 0.1080 0.6647 -0.7963 44387TIP3 H298267 1.842 7.430 4.041 -0.2931 0.1710 -0.1839 44388TIP3 OH298268 0.195 8.464 0.050 0.1640 0.0709 0.1947 44388TIP3 H198269 0.217 8.475 0.142 -0.6325 0.3511 0.3521 44388TIP3 H298270 0.135 8.389 0.048 -1.0478 1.0144 0.0966 44389TIP3 OH298271 0.644 3.564 3.524 0.2329 -0.0557 0.2412 44389TIP3 H198272 0.650 3.474 3.490 -1.8103 -0.0262 -0.3272 44389TIP3 H298273 0.677 3.619 3.453 1.9833 -0.3504 0.7860 44390TIP3 OH298274 11.052 5.388 0.980 -0.4767 0.0112 0.1171 44390TIP3 H198275 10.998 5.467 0.987 0.4315 0.6033 0.6566 44390TIP3 H298276 11.142 5.421 0.973 -0.2380 -0.8802 -2.3163 44391TIP3 OH298277 5.335 9.590 13.052 -0.0425 -0.4372 -0.0577 44391TIP3 H198278 5.418 9.622 13.087 -0.5040 -0.8354 1.4379 44391TIP3 H298279 5.354 9.499 13.026 0.5824 0.1707 -1.9473 44392TIP3 OH298280 7.932 8.381 10.324 0.6664 0.2603 -0.3784 44392TIP3 H198281 7.890 8.416 10.402 1.3096 0.2761 -0.0329 44392TIP3 H298282 7.892 8.429 10.251 2.8891 3.2332 0.1739 44393TIP3 OH298283 8.055 0.292 12.027 0.1979 -0.3530 -0.3338 44393TIP3 H198284 8.010 0.225 11.974 -0.8879 -1.7408 2.1757 44393TIP3 H298285 8.025 0.276 12.116 0.0267 3.4563 0.4327 44394TIP3 OH298286 2.139 1.269 12.034 0.3412 -0.0462 -0.1128 44394TIP3 H198287 2.089 1.335 11.987 0.5788 -0.3183 -0.7777 44394TIP3 H298288 2.113 1.186 11.994 1.2303 -0.2024 -0.4081 44395TIP3 OH298289 8.944 10.386 10.742 -0.8197 0.0855 -0.4005 44395TIP3 H198290 8.908 10.405 10.829 0.9136 -0.1354 0.4028 44395TIP3 H298291 8.968 10.293 10.746 -2.0307 -0.3107 -1.6311 44396TIP3 OH298292 2.317 8.099 3.092 -0.2554 0.7340 -0.0647 44396TIP3 H198293 2.336 8.083 3.000 -1.7280 0.0026 -0.2816 44396TIP3 H298294 2.388 8.155 3.123 2.2282 -1.7849 -0.7297 44397TIP3 OH298295 0.083 3.386 4.138 0.8208 0.0649 0.5879 44397TIP3 H198296 12.255 3.401 4.170 0.7269 -1.5581 1.1779 44397TIP3 H298297 0.086 3.293 4.117 2.2859 0.1595 0.2626 44398TIP3 OH298298 5.385 1.066 13.823 0.3026 0.0717 -0.5340 44398TIP3 H198299 5.444 1.104 13.889 2.0479 0.3965 -2.1818 44398TIP3 H298300 5.388 0.972 13.840 1.4279 0.0689 -0.6501 44399TIP3 OH298301 4.224 10.482 9.998 -0.7205 1.0988 -0.3202 44399TIP3 H198302 4.187 10.482 10.087 -0.5039 1.8700 -0.2223 44399TIP3 H298303 4.282 10.406 9.996 -3.0193 -0.7717 -0.7928 44400TIP3 OH298304 6.472 5.383 12.902 0.7017 -0.9084 -0.0371 44400TIP3 H198305 6.455 5.410 12.992 0.0561 1.0216 -0.6919 44400TIP3 H298306 6.509 5.295 12.910 -0.1723 -1.1494 2.0475 44401TIP3 OH298307 0.604 5.482 1.690 -0.7997 0.6882 0.5102 44401TIP3 H198308 0.650 5.431 1.756 1.2962 -1.7664 -2.5187 44401TIP3 H298309 0.590 5.568 1.730 1.6247 -0.1627 3.5244 44402TIP3 OH298310 10.323 10.255 4.562 -0.3303 -0.0907 -0.1014 44402TIP3 H198311 10.278 10.173 4.581 2.2755 -1.8779 -1.0458 44402TIP3 H298312 10.355 10.285 4.648 -2.6402 0.8964 0.4885 44403TIP3 OH298313 8.072 5.059 9.258 0.6312 0.0595 0.1978 44403TIP3 H198314 8.133 5.117 9.303 0.7997 -0.5319 0.7369 44403TIP3 H298315 8.011 5.030 9.326 0.9721 -0.9576 0.0849 44404TIP3 OH298316 3.268 2.495 14.071 -0.1118 0.1581 -0.2641 44404TIP3 H198317 3.347 2.547 14.087 -1.2532 2.2837 -1.1710 44404TIP3 H298318 3.233 2.478 14.158 1.4338 -1.0073 0.1606 44405TIP3 OH298319 0.811 1.593 9.796 0.0205 -0.0585 -0.4789 44405TIP3 H198320 0.783 1.681 9.819 -1.1791 -0.7714 0.9475 44405TIP3 H298321 0.741 1.536 9.829 -0.5081 -1.4055 -3.5999 44406TIP3 OH298322 9.292 3.673 3.167 -0.4248 -0.9000 -0.1060 44406TIP3 H198323 9.314 3.600 3.225 -1.4455 -0.8633 0.3502 44406TIP3 H298324 9.375 3.719 3.155 -0.1146 -1.1110 1.0456 44407TIP3 OH298325 3.726 11.454 4.576 -0.2065 0.0403 0.2832 44407TIP3 H198326 3.658 11.392 4.601 0.5173 -0.5025 0.9397 44407TIP3 H298327 3.733 11.444 4.481 0.3395 -1.3697 0.4404 44408TIP3 OH298328 11.314 9.103 2.159 0.3185 0.2537 0.6591 44408TIP3 H198329 11.317 9.186 2.112 -0.0127 -0.7682 -1.2617 44408TIP3 H298330 11.395 9.058 2.133 -0.4680 -0.8438 0.0342 44409TIP3 OH298331 0.413 7.243 3.856 -0.4315 0.5205 -0.1751 44409TIP3 H198332 0.504 7.237 3.827 -0.2282 -1.0732 0.6935 44409TIP3 H298333 0.417 7.295 3.936 -0.2038 0.0376 0.1325 44410TIP3 OH298334 1.541 0.106 9.611 -0.1344 -0.6789 -0.8967 44410TIP3 H198335 1.598 0.085 9.684 0.5811 1.8827 -0.6140 44410TIP3 H298336 1.565 0.043 9.543 0.0481 -2.3192 0.6045 44411TIP3 OH298337 10.669 2.003 3.322 0.0852 -0.3513 0.0988 44411TIP3 H198338 10.762 1.995 3.299 0.6152 -1.2558 2.3503 44411TIP3 H298339 10.665 2.080 3.379 -0.9641 0.9977 -1.6840 44412TIP3 OH298340 11.662 8.588 2.118 -0.1075 -0.0536 -0.2535 44412TIP3 H198341 11.718 8.630 2.183 0.1610 -1.6181 0.5633 44412TIP3 H298342 11.719 8.527 2.072 -0.2492 1.1236 -2.1257 44413TIP3 OH298343 10.448 7.969 9.593 -0.0569 -0.0408 -0.2889 44413TIP3 H198344 10.400 7.953 9.674 1.3792 -0.3198 0.5413 44413TIP3 H298345 10.427 8.059 9.570 -1.0583 -0.1940 -0.0106 44414TIP3 OH298346 10.699 5.737 5.007 0.3788 0.6044 -0.7585 44414TIP3 H198347 10.701 5.753 5.101 0.1940 -4.4615 0.3793 44414TIP3 H298348 10.606 5.739 4.985 0.4220 1.7932 -0.9026 44415TIP3 OH298349 0.607 10.441 1.005 0.0910 0.1018 0.0414 44415TIP3 H198350 0.611 10.461 0.911 -0.2251 1.3422 0.2679 44415TIP3 H298351 0.552 10.363 1.011 -0.6393 0.5381 -0.7404 44416TIP3 OH298352 10.128 6.291 10.316 0.3647 -0.2179 0.3906 44416TIP3 H198353 10.080 6.367 10.284 -0.7875 -0.8706 0.5156 44416TIP3 H298354 10.061 6.235 10.355 1.0592 -1.6865 -0.4587 44417TIP3 OH298355 10.873 0.467 13.745 0.3739 -0.2441 0.3776 44417TIP3 H198356 10.872 0.535 13.812 2.2380 -1.1290 1.3642 44417TIP3 H298357 10.883 0.515 13.663 -0.3376 0.7650 0.8540 44418TIP3 OH298358 10.557 1.658 3.331 0.2475 0.2859 -0.1139 44418TIP3 H198359 10.474 1.694 3.302 -0.5139 -1.4717 -0.2307 44418TIP3 H298360 10.543 1.564 3.334 1.7923 0.0541 1.2910 44419TIP3 OH298361 8.953 9.562 9.871 -0.1484 -0.1334 0.2790 44419TIP3 H198362 8.868 9.601 9.850 -0.2856 -0.3605 0.4055 44419TIP3 H298363 8.995 9.551 9.786 -0.9904 -1.7068 0.0192 44420TIP3 OH298364 5.276 11.842 4.255 -0.2669 0.0592 0.0243 44420TIP3 H198365 5.337 11.775 4.224 1.9565 0.2775 3.3429 44420TIP3 H298366 5.191 11.798 4.259 0.4933 -1.5573 -0.8142 44421TIP3 OH298367 8.347 3.149 10.616 -0.0315 -0.0348 -0.1624 44421TIP3 H198368 8.355 3.239 10.650 -1.0559 -0.1503 0.4244 44421TIP3 H298369 8.280 3.155 10.548 0.2073 -0.2872 -0.4237 44422TIP3 OH298370 7.467 1.503 13.699 -0.4720 -0.0482 -0.2053 44422TIP3 H198371 7.496 1.415 13.673 -1.5821 -0.7622 0.8672 44422TIP3 H298372 7.518 1.562 13.644 -0.7348 -1.3966 -1.9983 44423TIP3 OH298373 6.398 0.303 13.943 0.1296 -0.2646 -0.4874 44423TIP3 H198374 6.425 0.249 13.869 0.4467 0.5889 -1.0079 44423TIP3 H298375 6.447 0.267 14.018 -2.7613 -3.4314 0.1548 44424TIP3 OH298376 2.236 9.377 3.492 -0.3315 -0.2536 -0.3636 44424TIP3 H198377 2.308 9.386 3.555 -1.4857 0.7262 0.8714 44424TIP3 H298378 2.216 9.284 3.491 -1.4000 -0.1172 2.0622 44425TIP3 OH298379 6.944 8.695 0.148 -0.2187 -0.4793 -0.3595 44425TIP3 H198380 6.866 8.723 0.099 0.4339 -0.4801 -1.4160 44425TIP3 H298381 7.013 8.754 0.118 0.3020 -0.7902 0.2189 44426TIP3 OH298382 4.897 4.832 0.852 -0.3762 -0.1838 0.0312 44426TIP3 H198383 4.877 4.893 0.781 -1.0556 0.5806 0.8513 44426TIP3 H298384 4.986 4.802 0.834 -0.3871 0.3275 -0.9118 44427TIP3 OH298385 7.000 10.031 11.139 0.1887 0.7867 -0.4355 44427TIP3 H198386 7.047 10.038 11.056 2.2455 1.3637 0.7051 44427TIP3 H298387 6.955 10.115 11.148 0.4412 0.9532 -0.6843 44428TIP3 OH298388 8.848 0.265 1.952 -0.3123 -0.3729 0.2432 44428TIP3 H198389 8.855 0.304 1.865 0.7331 1.5830 1.1609 44428TIP3 H298390 8.891 0.180 1.943 -0.3684 -0.2770 -1.1790 44429TIP3 OH298391 6.398 4.345 11.745 0.2100 0.4414 0.0402 44429TIP3 H198392 6.467 4.402 11.778 1.1285 0.5697 -1.9362 44429TIP3 H298393 6.427 4.321 11.657 -1.6543 -0.5728 -0.3530 44430TIP3 OH298394 0.954 9.787 0.205 0.1574 0.2742 -0.3238 44430TIP3 H198395 0.922 9.866 0.161 0.4260 0.5294 -0.0652 44430TIP3 H298396 0.985 9.731 0.134 -0.1641 0.3433 -0.5192 44431TIP3 OH298397 11.361 8.441 12.987 0.0805 0.0538 0.7018 44431TIP3 H198398 11.357 8.527 12.946 -1.4793 -0.5980 -0.5743 44431TIP3 H298399 11.318 8.453 13.072 -0.8672 0.3769 0.1928 44432TIP3 OH298400 0.162 10.643 13.792 0.0727 0.1647 -0.1543 44432TIP3 H198401 0.241 10.591 13.805 -0.5798 -0.8970 -0.3015 44432TIP3 H298402 0.129 10.616 13.706 -0.1011 1.0743 -0.3886 44433TIP3 OH298403 4.106 6.601 7.881 0.0405 0.6215 0.1713 44433TIP3 H198404 4.185 6.656 7.879 -0.1227 0.9477 1.7977 44433TIP3 H298405 4.086 6.586 7.788 1.5301 1.2217 -0.2829 44434TIP3 OH298406 4.086 9.764 4.864 -0.3294 0.7192 -0.0888 44434TIP3 H198407 4.040 9.698 4.811 -1.6027 1.5809 -0.1138 44434TIP3 H298408 4.022 9.789 4.931 1.0729 0.0003 1.6023 44435TIP3 OH298409 8.848 11.161 12.207 -0.0964 -0.1611 -0.2520 44435TIP3 H198410 8.934 11.166 12.165 0.3520 0.3364 0.6959 44435TIP3 H298411 8.809 11.082 12.171 1.7859 -1.8552 1.1668 44436TIP3 OH298412 3.585 8.251 0.164 0.3650 0.3702 0.2450 44436TIP3 H198413 3.561 8.260 0.072 2.2889 1.3059 -0.1958 44436TIP3 H298414 3.504 8.273 0.211 -0.4245 0.6759 -1.1842 44437TIP3 OH298415 0.069 10.793 10.038 -0.4796 1.0419 0.3968 44437TIP3 H198416 0.146 10.801 10.094 -0.3799 0.3073 0.3858 44437TIP3 H298417 12.257 10.790 10.099 -0.4207 0.8425 0.4604 44438TIP3 OH298418 11.030 11.587 11.390 -0.1474 -0.2745 0.1193 44438TIP3 H198419 10.972 11.579 11.466 -0.7120 -0.4900 -0.3210 44438TIP3 H298420 11.007 11.512 11.334 1.6519 -1.2866 0.6453 44439TIP3 OH298421 9.083 12.166 0.453 0.3819 -0.4084 0.2296 44439TIP3 H198422 9.036 12.165 0.536 2.0203 1.3173 1.2495 44439TIP3 H298423 9.102 12.259 0.437 0.8755 -0.7753 -1.6381 44440TIP3 OH298424 8.458 1.934 10.896 -0.1546 0.6287 -1.0458 44440TIP3 H198425 8.372 1.935 10.940 -0.3635 0.4750 -1.4529 44440TIP3 H298426 8.442 1.893 10.812 0.2677 0.8568 -1.2405 44441TIP3 OH298427 3.486 3.965 11.945 -0.0114 0.3964 0.0871 44441TIP3 H198428 3.574 3.969 11.983 0.9342 1.3060 -2.0454 44441TIP3 H298429 3.483 3.881 11.900 0.5370 1.1878 -1.4929 44442TIP3 OH298430 1.064 10.457 10.402 0.1496 -0.4153 -0.0008 44442TIP3 H198431 1.015 10.521 10.351 1.8036 0.0375 -1.0830 44442TIP3 H298432 1.003 10.431 10.472 -1.8365 -0.3622 -1.6266 44443TIP3 OH298433 6.211 4.199 10.210 -0.0141 -0.5605 0.5403 44443TIP3 H198434 6.139 4.149 10.247 0.4579 -0.1138 2.1555 44443TIP3 H298435 6.179 4.289 10.206 -0.6190 -0.8259 -1.7098 44444TIP3 OH298436 4.626 0.156 2.950 -0.2147 0.0450 -0.2718 44444TIP3 H198437 4.567 0.210 2.897 0.9511 0.4894 -1.1638 44444TIP3 H298438 4.711 0.164 2.907 -0.0882 -2.9682 -0.7311 44445TIP3 OH298439 11.088 8.438 3.782 0.2809 -0.2132 0.8657 44445TIP3 H198440 11.169 8.455 3.830 -1.5830 -0.9542 4.6277 44445TIP3 H298441 11.066 8.522 3.743 2.4717 0.1556 0.2592 44446TIP3 OH298442 0.948 6.930 3.279 0.1265 -0.0287 -0.3733 44446TIP3 H198443 0.930 6.868 3.350 0.3760 -0.3836 -0.6170 44446TIP3 H298444 1.040 6.917 3.259 0.6261 1.5726 0.6695 44447TIP3 OH298445 3.563 2.701 11.274 -0.6732 0.5863 0.3100 44447TIP3 H198446 3.555 2.621 11.223 -1.3310 2.7820 -3.4174 44447TIP3 H298447 3.473 2.722 11.300 -0.5879 0.4612 0.7110 44448TIP3 OH298448 6.028 1.957 4.629 -0.0311 -0.3030 0.4044 44448TIP3 H198449 5.972 1.970 4.705 -0.0180 -0.6309 0.4672 44448TIP3 H298450 6.099 2.020 4.641 -0.3649 0.0905 0.3418 44449TIP3 OH298451 5.812 1.652 10.666 0.1911 -0.4828 -0.2048 44449TIP3 H198452 5.834 1.609 10.584 0.2351 1.5098 -1.3065 44449TIP3 H298453 5.866 1.609 10.732 2.5371 -0.0568 -1.7475 44450TIP3 OH298454 9.906 11.716 3.559 0.2311 -0.6606 0.4243 44450TIP3 H198455 9.817 11.727 3.523 -0.0371 -1.6400 0.7632 44450TIP3 H298456 9.902 11.758 3.645 0.1092 -0.6505 0.4142 44451TIP3 OH298457 8.522 7.427 11.502 0.3804 -0.2982 -0.0565 44451TIP3 H198458 8.482 7.356 11.552 -3.0543 1.4960 0.0687 44451TIP3 H298459 8.448 7.480 11.472 2.5386 1.4328 -2.9635 44452TIP3 OH298460 11.368 4.040 2.374 -0.6665 0.4925 0.0993 44452TIP3 H198461 11.400 3.951 2.384 -0.5102 0.3816 -1.1876 44452TIP3 H298462 11.301 4.049 2.442 -0.8053 -0.6587 0.1351 44453TIP3 OH298463 1.505 0.397 5.669 0.2212 -0.1025 -0.2579 44453TIP3 H198464 1.521 0.435 5.755 -0.1195 1.3637 -0.8110 44453TIP3 H298465 1.502 0.302 5.684 -1.2500 0.1827 1.5834 44454TIP3 OH298466 7.522 12.144 10.739 -0.0635 1.1063 -0.0935 44454TIP3 H198467 7.532 12.102 10.653 0.9090 2.7113 -0.8095 44454TIP3 H298468 7.446 12.201 10.729 -0.9499 0.1061 0.6592 44455TIP3 OH298469 0.386 8.607 5.236 -0.1967 0.4610 0.0377 44455TIP3 H198470 0.459 8.664 5.212 -0.3929 0.4904 -0.4874 44455TIP3 H298471 0.309 8.662 5.229 -0.1882 0.6836 1.4784 44456TIP3 OH298472 1.929 3.163 2.940 -0.4127 0.0399 -0.0602 44456TIP3 H198473 1.916 3.114 2.859 -0.2840 -0.6779 0.3473 44456TIP3 H298474 2.023 3.157 2.957 0.0057 2.3146 -1.1754 44457TIP3 OH298475 4.452 10.998 1.145 -0.2169 -0.3178 -0.1171 44457TIP3 H198476 4.510 11.035 1.078 -2.1581 0.7850 -1.2696 44457TIP3 H298477 4.404 10.929 1.098 0.0639 -1.1510 0.7933 44458TIP3 OH298478 7.449 12.028 9.479 -0.2161 -0.1356 0.6226 44458TIP3 H198479 7.431 12.110 9.526 1.6508 -0.2903 1.7328 44458TIP3 H298480 7.466 12.056 9.389 -1.2486 0.4787 0.5949 44459TIP3 OH298481 3.446 5.973 10.836 0.5349 0.5511 -0.5035 44459TIP3 H198482 3.539 5.967 10.858 0.0681 0.4197 1.6837 44459TIP3 H298483 3.430 6.066 10.823 0.0190 1.4821 4.5611 44460TIP3 OH298484 7.914 7.671 10.787 -0.0345 -0.1305 -0.5541 44460TIP3 H198485 7.866 7.605 10.738 -1.0483 0.5389 -0.4949 44460TIP3 H298486 8.002 7.634 10.798 -0.5292 -1.3851 -0.6559 44461TIP3 OH298487 5.819 9.186 10.128 0.3516 0.4770 -0.5912 44461TIP3 H198488 5.791 9.141 10.208 1.4469 -1.8169 -1.4066 44461TIP3 H298489 5.740 9.229 10.095 -0.6211 -0.3613 0.5596 44462TIP3 OH298490 0.508 10.252 9.748 -0.3336 -0.4373 -0.3040 44462TIP3 H198491 0.531 10.231 9.658 -2.3230 -0.8134 -0.7689 44462TIP3 H298492 0.496 10.347 9.749 -0.6522 -0.4762 -0.5198 44463TIP3 OH298493 7.048 1.378 3.534 -0.4548 -0.6438 0.0440 44463TIP3 H198494 7.011 1.445 3.476 2.2991 2.4590 1.5506 44463TIP3 H298495 7.088 1.315 3.474 -0.8539 0.4568 -1.4544 44464TIP3 OH298496 3.520 11.093 1.226 0.1845 0.1378 -0.5000 44464TIP3 H198497 3.441 11.120 1.272 0.4543 1.2352 -0.6404 44464TIP3 H298498 3.488 11.057 1.143 -0.2169 -0.4936 -0.0798 44465TIP3 OH298499 7.488 1.138 13.585 0.1381 0.1056 -0.0765 44465TIP3 H198500 7.446 1.206 13.531 1.6690 -0.0725 -1.5781 44465TIP3 H298501 7.445 1.145 13.670 -0.4669 2.2592 -0.4976 44466TIP3 OH298502 6.935 11.403 12.001 0.6035 -0.0576 -0.1968 44466TIP3 H198503 7.024 11.395 11.967 0.5481 0.1277 -0.3858 44466TIP3 H298504 6.880 11.405 11.923 0.5641 1.6137 -0.1604 44467TIP3 OH298505 7.867 7.042 13.367 -0.4501 -0.4338 -0.0045 44467TIP3 H198506 7.825 7.105 13.425 -0.8074 -0.1084 -0.6081 44467TIP3 H298507 7.886 7.091 13.288 0.6747 -0.6872 0.0818 44468TIP3 OH298508 9.410 1.600 2.778 0.1403 -0.1155 0.2409 44468TIP3 H198509 9.498 1.574 2.752 0.2206 -1.0461 1.3891 44468TIP3 H298510 9.421 1.683 2.823 0.1531 0.8554 -1.4664 44469TIP3 OH298511 6.312 3.602 14.177 -0.4475 0.0305 -0.0819 44469TIP3 H198512 6.402 3.634 14.183 -0.2268 -0.5277 -0.4565 44469TIP3 H298513 6.307 3.557 14.093 -0.5153 -1.6914 0.8050 44470TIP3 OH298514 9.734 11.577 4.301 0.4514 -0.3501 -0.0517 44470TIP3 H198515 9.806 11.552 4.358 0.3708 0.3623 0.3730 44470TIP3 H298516 9.717 11.499 4.247 0.5240 -1.0348 0.8954 44471TIP3 OH298517 4.488 9.724 9.220 0.5630 0.9500 -0.0921 44471TIP3 H198518 4.489 9.717 9.125 0.7188 1.1082 -0.1027 44471TIP3 H298519 4.496 9.817 9.238 -1.8876 1.2042 0.0465 44472TIP3 OH298520 1.260 9.067 4.533 -0.1898 0.0080 0.3462 44472TIP3 H198521 1.296 8.997 4.587 -1.0628 -0.7138 0.0022 44472TIP3 H298522 1.172 9.038 4.509 -0.3876 0.9937 -0.2141 44473TIP3 OH298523 7.154 10.902 13.184 0.5545 -0.2665 0.3931 44473TIP3 H198524 7.085 10.952 13.227 1.8523 -0.0610 2.4026 44473TIP3 H298525 7.202 10.968 13.133 -0.2202 -0.2619 -0.3446 44474TIP3 OH298526 3.150 4.335 1.093 0.4276 0.5330 0.7819 44474TIP3 H198527 3.184 4.407 1.039 0.6918 -0.1660 0.0094 44474TIP3 H298528 3.060 4.361 1.113 0.0132 0.3844 -0.7705 44475TIP3 OH298529 1.481 3.217 11.622 0.5825 -0.1907 0.6595 44475TIP3 H198530 1.504 3.202 11.714 -0.3845 0.0872 0.9610 44475TIP3 H298531 1.509 3.307 11.605 1.5258 -0.5085 0.4140 44476TIP3 OH298532 4.232 0.776 4.608 0.1604 0.6820 0.1616 44476TIP3 H198533 4.300 0.823 4.559 1.7030 -0.7721 0.7902 44476TIP3 H298534 4.274 0.693 4.633 -1.6217 0.0467 1.2155 44477TIP3 OH298535 0.299 2.188 12.723 -0.0624 -0.1227 0.0204 44477TIP3 H198536 0.303 2.185 12.628 -1.3616 -3.6509 -0.0619 44477TIP3 H298537 0.206 2.179 12.744 0.2999 -0.4801 1.6059 44478TIP3 OH298538 8.431 6.254 12.333 0.2703 -0.0763 -0.0506 44478TIP3 H198539 8.460 6.199 12.261 -0.2632 -1.5104 0.7774 44478TIP3 H298540 8.385 6.327 12.291 0.5903 -0.4981 -1.1710 44479TIP3 OH298541 4.866 6.642 14.138 -0.3292 -0.2585 -0.2066 44479TIP3 H198542 4.901 6.608 14.221 0.3732 1.3022 0.1723 44479TIP3 H298543 4.781 6.599 14.129 -0.0079 -1.1727 0.8364 44480TIP3 OH298544 10.099 4.199 3.691 0.1133 0.2187 0.9452 44480TIP3 H198545 10.109 4.289 3.722 -0.0776 0.1910 1.0933 44480TIP3 H298546 10.016 4.171 3.729 0.2201 -0.0513 0.9787 44481TIP3 OH298547 11.171 3.386 10.946 0.2054 0.3371 -0.0801 44481TIP3 H198548 11.227 3.433 11.008 -1.2114 1.5969 0.3244 44481TIP3 H298549 11.104 3.345 11.000 -0.7783 1.0591 -0.7189 44482TIP3 OH298550 7.194 9.872 9.068 0.1025 -0.1090 0.3589 44482TIP3 H198551 7.235 9.952 9.101 2.0384 -1.6324 1.8340 44482TIP3 H298552 7.261 9.831 9.014 -0.6619 -1.0510 0.1020 44483TIP3 OH298553 4.704 2.251 3.779 0.0197 0.4511 -0.1226 44483TIP3 H198554 4.672 2.161 3.774 0.6738 0.1132 1.2391 44483TIP3 H298555 4.739 2.269 3.691 -0.3875 -0.5083 -0.4962 44484TIP3 OH298556 10.767 7.047 10.262 0.2978 -0.0366 -0.2612 44484TIP3 H198557 10.692 6.997 10.294 0.5890 0.8379 2.0452 44484TIP3 H298558 10.729 7.130 10.232 0.2062 -0.1039 -0.3311 44485TIP3 OH298559 3.325 3.904 11.522 -0.6286 -0.3740 -0.9760 44485TIP3 H198560 3.313 3.906 11.427 -1.1781 0.1345 -0.9014 44485TIP3 H298561 3.296 3.990 11.552 -0.3047 -0.4692 -0.3621 44486TIP3 OH298562 9.667 10.759 4.950 0.3396 -0.4540 0.5753 44486TIP3 H198563 9.742 10.763 5.010 1.7579 0.5238 -1.1798 44486TIP3 H298564 9.663 10.847 4.912 -1.0385 -0.8174 -0.1635 44487TIP3 OH298565 0.913 11.718 11.046 0.2410 0.4928 0.0370 44487TIP3 H198566 0.947 11.637 11.084 -0.0651 0.4384 0.2038 44487TIP3 H298567 0.819 11.700 11.033 0.0427 1.0335 0.6440 44488TIP3 OH298568 3.361 2.677 10.365 -0.2755 -0.3477 0.2130 44488TIP3 H198569 3.353 2.618 10.290 0.8815 -0.6294 0.2911 44488TIP3 H298570 3.345 2.764 10.329 1.2373 -0.3723 -0.5930 44489TIP3 OH298571 0.156 6.500 1.088 0.2997 -0.7493 -0.3601 44489TIP3 H198572 0.167 6.592 1.067 1.9215 -1.2684 -2.0839 44489TIP3 H298573 0.112 6.463 1.012 1.5896 -1.7547 -0.6610 44490TIP3 OH298574 9.026 4.979 1.182 0.3418 0.4979 -0.3142 44490TIP3 H198575 9.085 4.905 1.168 -0.6922 -0.2200 -0.9946 44490TIP3 H298576 9.083 5.051 1.210 1.3001 -0.7099 0.9495 44491TIP3 OH298577 12.227 1.250 3.239 0.4281 0.2945 0.0160 44491TIP3 H198578 0.049 1.282 3.205 -0.4488 0.3053 -2.3569 44491TIP3 H298579 12.250 1.197 3.314 2.2673 3.1839 1.6883 44492TIP3 OH298580 3.417 1.250 12.254 0.1853 0.0593 -0.3946 44492TIP3 H198581 3.455 1.284 12.173 0.9410 0.9560 0.3043 44492TIP3 H298582 3.330 1.220 12.229 0.9887 -1.1959 -1.8615 44493TIP3 OH298583 7.113 9.209 12.813 0.6279 0.5559 -0.0902 44493TIP3 H198584 7.181 9.182 12.751 1.2605 1.0098 0.3926 44493TIP3 H298585 7.093 9.130 12.863 -0.1946 0.0778 -1.1413 44494TIP3 OH298586 6.755 0.619 9.740 0.6538 1.0934 0.2202 44494TIP3 H198587 6.678 0.641 9.793 1.1934 1.8028 0.7399 44494TIP3 H298588 6.719 0.582 9.660 -0.2589 1.9765 0.1913 44495TIP3 OH298589 2.556 2.201 13.805 -0.7752 -0.1230 0.4905 44495TIP3 H198590 2.538 2.123 13.857 2.7922 -0.5228 1.3797 44495TIP3 H298591 2.594 2.167 13.724 1.4409 0.6121 1.1630 44496TIP3 OH298592 9.601 1.111 12.260 0.3961 -0.6518 -0.2945 44496TIP3 H198593 9.595 1.082 12.169 1.9591 -1.8431 -0.0521 44496TIP3 H298594 9.512 1.102 12.294 -0.1390 -0.5040 -1.5934 44497TIP3 OH298595 10.427 1.783 3.964 0.2251 -0.0055 -0.4294 44497TIP3 H198596 10.373 1.706 3.981 -1.4572 0.8532 -1.6451 44497TIP3 H298597 10.500 1.750 3.912 -0.4815 -0.7827 -0.9524 44498TIP3 OH298598 5.558 8.719 13.940 -0.5622 -0.3989 -0.1768 44498TIP3 H198599 5.566 8.789 14.005 1.1200 0.4647 -1.2337 44498TIP3 H298600 5.613 8.649 13.973 -1.1579 -0.6931 0.2070 44499TIP3 OH298601 7.412 3.499 4.342 0.2477 0.5116 -0.4395 44499TIP3 H198602 7.378 3.577 4.298 -1.2841 0.4701 0.5832 44499TIP3 H298603 7.491 3.529 4.387 0.6221 1.0533 -1.4272 44500TIP3 OH298604 7.799 6.119 6.791 0.1926 0.1272 0.1923 44500TIP3 H198605 7.736 6.064 6.838 0.2249 0.1352 0.2454 44500TIP3 H298606 7.814 6.193 6.850 0.3336 0.0724 0.2278 44501TIP3 OH298607 9.881 2.801 4.080 0.3092 -0.4418 0.2858 44501TIP3 H198608 9.891 2.787 4.174 -1.5636 -1.5248 0.3884 44501TIP3 H298609 9.789 2.827 4.070 1.2685 3.1237 -0.9342 44502TIP3 OH298610 6.234 6.700 2.282 -0.6531 0.3417 -0.3599 44502TIP3 H198611 6.190 6.765 2.227 -0.7203 0.7089 0.1189 44502TIP3 H298612 6.231 6.619 2.231 1.6555 1.2567 -2.0985 44503TIP3 OH298613 10.647 6.046 10.149 0.0508 -0.3785 -0.7044 44503TIP3 H198614 10.635 6.065 10.242 -2.2267 0.0435 -1.0391 44503TIP3 H298615 10.740 6.024 10.141 0.3239 -0.3065 1.6366 44504TIP3 OH298616 1.893 8.459 12.552 -0.5708 -0.2582 0.1370 44504TIP3 H198617 1.927 8.542 12.583 -0.0977 -0.5567 0.4302 44504TIP3 H298618 1.812 8.445 12.602 0.0024 -0.5685 0.9995 44505TIP3 OH298619 9.980 4.719 5.025 0.0822 -0.3667 0.3848 44505TIP3 H198620 9.905 4.771 4.995 1.9538 1.3999 -1.5637 44505TIP3 H298621 9.955 4.690 5.113 -2.8680 0.1204 -0.1929 44506TIP3 OH298622 1.161 0.456 2.421 0.5261 -0.4014 -0.4124 44506TIP3 H198623 1.194 0.402 2.349 -1.8161 0.1318 -1.9673 44506TIP3 H298624 1.081 0.411 2.450 -0.2510 1.0455 -0.2492 44507TIP3 OH298625 0.804 6.814 11.579 -0.0663 -0.5366 -0.1902 44507TIP3 H198626 0.772 6.896 11.614 -1.0306 -0.8907 -0.2107 44507TIP3 H298627 0.725 6.764 11.558 0.4987 -1.2873 -0.5981 44508TIP3 OH298628 7.137 8.507 13.240 0.0706 0.2396 0.6561 44508TIP3 H198629 7.075 8.532 13.308 -1.2015 0.1732 -0.4507 44508TIP3 H298630 7.148 8.412 13.251 -0.4615 0.1597 0.4977 44509TIP3 OH298631 6.595 7.465 0.732 -0.0825 0.1784 0.0586 44509TIP3 H198632 6.690 7.452 0.734 -0.0058 0.7636 0.2620 44509TIP3 H298633 6.569 7.466 0.824 -0.2604 0.2104 0.0082 44510TIP3 OH298634 6.233 0.144 0.204 0.1198 -0.0704 0.2574 44510TIP3 H198635 6.267 0.096 0.128 1.5633 1.4585 -0.1162 44510TIP3 H298636 6.140 0.153 0.186 0.3291 -0.2612 -1.0495 44511TIP3 OH298637 0.195 8.747 12.616 -0.0877 0.2608 0.6533 44511TIP3 H198638 0.191 8.841 12.600 1.0347 -0.0948 -2.2560 44511TIP3 H298639 0.106 8.715 12.597 -0.2723 0.6280 0.8991 44512TIP3 OH298640 5.994 3.845 4.140 -0.8396 0.0418 -0.2607 44512TIP3 H198641 6.070 3.862 4.083 -0.5263 -0.9732 -0.1633 44512TIP3 H298642 6.020 3.882 4.224 -0.4696 -0.2693 -0.2374 44513TIP3 OH298643 10.783 8.455 3.703 0.1399 0.5266 -0.4933 44513TIP3 H198644 10.827 8.537 3.682 1.7769 0.0430 0.7959 44513TIP3 H298645 10.852 8.389 3.697 -1.0841 -0.7377 -1.2497 44514TIP3 OH298646 0.531 0.643 12.709 0.4580 -0.7548 0.2159 44514TIP3 H198647 0.499 0.647 12.799 -0.9270 0.0142 -0.2787 44514TIP3 H298648 0.495 0.561 12.675 -1.5229 0.3370 -0.4878 44515TIP3 OH298649 9.126 9.351 2.521 0.1092 -0.4298 -0.0855 44515TIP3 H198650 9.069 9.357 2.444 -2.2578 -0.8857 1.5180 44515TIP3 H298651 9.185 9.278 2.502 -0.0962 -0.2140 -1.6557 44516TIP3 OH298652 5.353 11.966 13.734 0.5703 0.1085 0.1165 44516TIP3 H198653 5.425 11.981 13.796 -1.3451 0.2929 2.4314 44516TIP3 H298654 5.292 12.037 13.751 -1.3960 -1.5011 0.1509 44517TIP3 OH298655 6.045 8.751 5.310 -0.1798 0.1075 0.2779 44517TIP3 H198656 6.032 8.759 5.404 -0.2500 0.5063 0.2378 44517TIP3 H298657 6.040 8.657 5.292 0.4901 -0.0211 0.7651 44518TIP3 OH298658 9.905 7.212 4.296 -0.0015 -0.5683 0.5992 44518TIP3 H198659 9.830 7.271 4.293 0.2858 -0.2163 -1.3330 44518TIP3 H298660 9.868 7.124 4.288 -0.2266 -0.3103 -3.2380 44519TIP3 OH298661 6.334 1.031 0.758 -0.4885 -0.5302 0.1873 44519TIP3 H198662 6.408 0.973 0.736 -0.3065 -0.4311 0.5334 44519TIP3 H298663 6.271 1.017 0.688 -1.3724 -2.7310 1.3448 44520TIP3 OH298664 3.329 12.153 3.459 0.2372 0.4305 -0.5300 44520TIP3 H198665 3.254 12.152 3.519 1.5800 1.0055 1.2634 44520TIP3 H298666 3.402 12.182 3.514 1.4307 1.5702 -2.6162 44521TIP3 OH298667 0.906 11.343 4.783 0.0135 -0.3757 -0.1519 44521TIP3 H198668 0.935 11.434 4.783 -0.9759 -0.0164 1.8609 44521TIP3 H298669 0.895 11.322 4.690 0.9682 1.3046 -0.6837 44522TIP3 OH298670 11.058 10.798 1.536 0.0094 0.2106 0.9607 44522TIP3 H198671 10.970 10.814 1.569 0.1389 1.9390 0.6033 44522TIP3 H298672 11.116 10.833 1.604 0.3716 0.3018 0.6118 44523TIP3 OH298673 6.915 3.669 10.585 -0.1210 0.1752 -0.2143 44523TIP3 H198674 6.869 3.725 10.646 1.2694 0.7119 0.3874 44523TIP3 H298675 7.005 3.665 10.619 0.4844 -0.1717 -1.7680 44524TIP3 OH298676 0.235 5.261 9.424 0.1506 -0.5818 0.7829 44524TIP3 H198677 0.277 5.193 9.476 -0.7503 -1.5299 0.3148 44524TIP3 H298678 0.307 5.314 9.391 0.7827 -0.3437 2.4368 44525TIP3 OH298679 11.376 0.057 14.093 0.3931 -0.4011 0.5520 44525TIP3 H198680 11.395 0.144 14.128 -1.3200 -0.0745 0.7519 44525TIP3 H298681 11.455 0.033 14.045 0.1547 2.1515 -1.3142 44526TIP3 OH298682 0.895 5.175 2.050 0.4835 -0.0159 -0.1086 44526TIP3 H198683 0.977 5.221 2.030 -0.4616 1.6004 -0.4107 44526TIP3 H298684 0.918 5.117 2.123 1.8622 0.5095 -0.0930 44527TIP3 OH298685 1.552 9.611 14.054 -0.1821 -0.4032 0.2539 44527TIP3 H198686 1.480 9.622 13.991 -0.7955 -0.1186 0.9876 44527TIP3 H298687 1.579 9.700 14.076 0.1688 -0.5063 0.2394 44528TIP3 OH298688 6.061 9.868 3.813 0.0510 -0.0160 0.3263 44528TIP3 H198689 6.123 9.939 3.796 0.7726 -0.3830 1.2952 44528TIP3 H298690 6.009 9.900 3.887 0.9381 -0.8111 1.3191 44529TIP3 OH298691 6.990 4.129 11.221 -0.3003 -0.4986 -0.1736 44529TIP3 H198692 6.955 4.044 11.194 2.2513 -1.5823 -0.3936 44529TIP3 H298693 7.023 4.114 11.310 0.0635 0.2864 -0.1687 44530TIP3 OH298694 4.233 0.477 10.050 0.0563 -0.1821 -0.0232 44530TIP3 H198695 4.234 0.382 10.034 -1.9656 -0.2024 -0.2810 44530TIP3 H298696 4.161 0.490 10.112 -0.8755 1.3678 -1.3730 44531TIP3 OH298697 2.523 0.616 12.187 0.0984 0.1544 -0.2371 44531TIP3 H198698 2.530 0.698 12.236 -1.1917 1.5770 -2.2529 44531TIP3 H298699 2.449 0.571 12.228 -0.4335 0.9344 -0.2991 44532TIP3 OH298700 5.694 1.824 12.487 -0.5328 0.0083 0.0367 44532TIP3 H198701 5.625 1.779 12.535 -0.4894 0.1310 0.2138 44532TIP3 H298702 5.712 1.767 12.412 -1.0288 0.1179 -0.1691 44533TIP3 OH298703 1.297 0.577 0.060 -0.3814 -0.3851 0.1863 44533TIP3 H198704 1.341 0.623 0.132 -0.7429 -1.4074 1.0865 44533TIP3 H298705 1.353 0.593 14.217 0.5327 -0.0803 0.9018 44534TIP3 OH298706 8.828 8.933 3.966 0.1355 -0.3466 0.2125 44534TIP3 H198707 8.760 8.982 4.012 -1.6847 -1.0590 -1.5263 44534TIP3 H298708 8.811 8.842 3.989 1.5664 -0.4243 1.0344 44535TIP3 OH298709 5.660 11.217 2.459 -0.1541 -0.1049 0.1735 44535TIP3 H198710 5.697 11.274 2.391 -0.9438 0.1559 -0.0535 44535TIP3 H298711 5.583 11.264 2.490 -0.3101 -0.6447 0.6245 44536TIP3 OH298712 9.711 9.632 13.550 0.7707 -0.2227 -0.1333 44536TIP3 H198713 9.708 9.728 13.551 -0.6887 -0.1447 -2.5039 44536TIP3 H298714 9.790 9.610 13.599 1.1818 2.1927 0.4330 44537TIP3 OH298715 6.341 2.494 9.407 -0.2575 0.5800 -0.6514 44537TIP3 H198716 6.433 2.494 9.434 -0.3210 0.9938 -0.4257 44537TIP3 H298717 6.338 2.435 9.332 -0.0387 -0.4337 0.1144 44538TIP3 OH298718 2.499 7.264 0.219 -0.4195 0.7250 0.2405 44538TIP3 H198719 2.477 7.357 0.218 0.3812 0.9298 -0.1286 44538TIP3 H298720 2.468 7.231 0.303 0.4533 1.6316 0.9367 44539TIP3 OH298721 2.560 8.185 4.013 0.0438 0.2544 -0.3128 44539TIP3 H198722 2.567 8.090 4.018 -0.9701 0.2007 0.2911 44539TIP3 H298723 2.524 8.202 3.926 0.2562 0.0935 -0.4341 44540TIP3 OH298724 4.930 5.365 3.059 0.0090 0.7923 -0.0264 44540TIP3 H198725 4.961 5.277 3.036 0.8514 0.4206 2.3087 44540TIP3 H298726 4.892 5.356 3.146 -1.6910 2.3862 -0.5451 44541TIP3 OH298727 10.438 3.550 11.296 0.6290 -0.6785 0.3864 44541TIP3 H198728 10.415 3.631 11.342 0.3282 -0.4750 -0.1102 44541TIP3 H298729 10.416 3.480 11.357 -2.7863 -0.6192 -0.5601 44542TIP3 OH298730 5.655 10.666 4.520 -0.1195 0.5608 -0.0253 44542TIP3 H198731 5.739 10.701 4.490 0.4580 -1.4883 -1.0192 44542TIP3 H298732 5.666 10.656 4.615 0.3459 1.3236 0.0079 44543TIP3 OH298733 0.437 6.402 11.739 -0.6186 0.4796 -0.2152 44543TIP3 H198734 0.347 6.371 11.727 -0.7777 1.8410 -3.6641 44543TIP3 H298735 0.441 6.484 11.690 2.2456 1.0571 0.7775 44544TIP3 OH298736 6.962 1.912 1.444 -0.1583 0.8163 0.0452 44544TIP3 H198737 6.894 1.979 1.452 -0.7431 -0.0097 3.4413 44544TIP3 H298738 7.040 1.952 1.481 0.0945 0.3502 0.0283 44545TIP3 OH298739 10.184 1.892 1.505 -0.2667 -0.3777 -0.5106 44545TIP3 H198740 10.249 1.824 1.520 -2.3493 -2.1194 1.5187 44545TIP3 H298741 10.231 1.974 1.516 1.5597 -1.5647 1.0461 44546TIP3 OH298742 10.043 6.394 8.387 0.6634 -0.0426 -0.4085 44546TIP3 H198743 10.060 6.431 8.301 -0.1191 0.0514 -0.5251 44546TIP3 H298744 10.085 6.454 8.448 0.1225 0.5896 -0.6507 44547TIP3 OH298745 8.671 11.367 12.158 -0.1045 0.4704 -1.1012 44547TIP3 H198746 8.734 11.295 12.154 -1.6525 -1.0946 0.6845 44547TIP3 H298747 8.713 11.438 12.110 1.8761 -1.3241 -2.2071 44548TIP3 OH298748 3.766 10.382 10.534 -0.3323 -0.4438 0.2635 44548TIP3 H198749 3.735 10.453 10.478 -1.2371 -0.9277 0.1320 44548TIP3 H298750 3.818 10.327 10.476 3.8509 2.1173 1.1470 44549TIP3 OH298751 9.397 8.895 11.980 -0.1880 -0.5600 -0.6355 44549TIP3 H198752 9.355 8.933 12.057 0.1363 0.6011 -1.0081 44549TIP3 H298753 9.491 8.900 12.000 -0.1159 -0.5343 -0.9788 44550TIP3 OH298754 11.262 1.743 14.182 -0.5565 -0.8768 -0.1407 44550TIP3 H198755 11.348 1.731 14.223 0.0481 2.0558 -0.3324 44550TIP3 H298756 11.217 1.806 0.005 -1.8797 -1.0100 -1.0087 44551TIP3 OH298757 8.180 8.544 2.498 -0.1412 -0.4557 -0.6199 44551TIP3 H198758 8.144 8.630 2.478 -1.4215 -0.4719 1.3367 44551TIP3 H298759 8.273 8.551 2.478 -0.5900 0.6959 -2.4943 44552TIP3 OH298760 4.001 6.192 12.129 0.4837 0.3312 -0.2020 44552TIP3 H198761 3.943 6.176 12.203 0.1938 -0.3921 -0.5755 44552TIP3 H298762 4.009 6.287 12.124 -0.8644 0.4572 -0.2892 44553TIP3 OH298763 12.081 8.066 2.027 -0.3654 -0.2975 0.0807 44553TIP3 H198764 12.151 8.127 2.051 -0.9598 -0.1222 1.4580 44553TIP3 H298765 12.100 7.986 2.076 -2.0419 0.3340 1.8836 44554TIP3 OH298766 11.007 3.554 11.252 0.1208 0.3380 0.0043 44554TIP3 H198767 10.934 3.590 11.201 1.5380 2.5422 -0.6186 44554TIP3 H298768 10.972 3.474 11.290 -2.0062 0.2844 -1.8336 44555TIP3 OH298769 7.068 1.544 12.207 0.3567 -0.2679 -0.2000 44555TIP3 H198770 6.994 1.506 12.159 1.8456 -2.2106 -1.0721 44555TIP3 H298771 7.087 1.482 12.277 3.9859 -2.3774 -2.7357 44556TIP3 OH298772 0.307 2.742 1.844 0.2468 -0.4345 -0.1447 44556TIP3 H198773 0.262 2.803 1.785 0.4211 0.5334 0.6861 44556TIP3 H298774 0.383 2.713 1.794 -0.5609 -1.0300 -1.0522 44557TIP3 OH298775 9.405 4.909 1.036 0.4880 -0.5049 -0.0871 44557TIP3 H198776 9.393 5.002 1.055 -1.8375 -0.2496 -2.2666 44557TIP3 H298777 9.491 4.904 0.994 -0.0059 0.9574 -1.3594 44558TIP3 OH298778 1.867 2.562 3.095 -0.1745 0.6610 0.1586 44558TIP3 H198779 1.796 2.618 3.126 -1.4984 -1.0378 0.3065 44558TIP3 H298780 1.850 2.552 3.001 -1.3500 -1.3213 0.5167 44559TIP3 OH298781 11.424 6.431 12.277 -0.1103 -0.3452 0.1826 44559TIP3 H198782 11.348 6.458 12.224 1.9767 0.5410 -2.5938 44559TIP3 H298783 11.405 6.341 12.302 -2.7115 0.3037 0.9117 44560TIP3 OH298784 6.631 5.090 13.582 0.1221 -0.5201 0.5875 44560TIP3 H198785 6.724 5.094 13.604 0.2590 -1.8546 0.3239 44560TIP3 H298786 6.586 5.128 13.658 0.8793 0.3969 0.5948 44561TIP3 OH298787 2.257 7.805 10.500 -0.0824 -0.3541 0.0762 44561TIP3 H198788 2.178 7.754 10.514 0.7109 -0.8900 3.4182 44561TIP3 H298789 2.237 7.891 10.536 0.1107 0.3373 -1.3616 44562TIP3 OH298790 9.445 9.897 14.017 -0.3456 -0.1597 0.4555 44562TIP3 H198791 9.378 9.920 14.081 -1.3438 -1.4568 -0.0668 44562TIP3 H298792 9.399 9.842 13.953 0.7222 0.7466 -1.1500 44563TIP3 OH298793 7.483 3.600 12.533 0.4352 0.0719 -0.1011 44563TIP3 H198794 7.435 3.597 12.451 0.9841 1.8127 -0.5444 44563TIP3 H298795 7.563 3.550 12.516 -0.3573 -1.3055 0.0695 44564TIP3 OH298796 2.669 2.103 2.793 -0.5360 -0.4013 0.3280 44564TIP3 H198797 2.642 2.177 2.848 -1.0745 0.2312 -0.7723 44564TIP3 H298798 2.682 2.031 2.856 3.4727 1.4072 1.9651 44565TIP3 OH298799 3.867 2.796 9.161 0.2079 0.7391 0.2798 44565TIP3 H198800 3.850 2.773 9.069 -3.7935 0.6869 0.8839 44565TIP3 H298801 3.823 2.728 9.211 -0.2109 2.3590 2.2255 44566TIP3 OH298802 12.070 9.874 0.202 -0.2750 -0.1396 0.2934 44566TIP3 H198803 12.056 9.955 0.250 -0.5908 0.3942 -0.6720 44566TIP3 H298804 12.100 9.811 0.268 -1.6382 0.2910 1.3579 44567TIP3 OH298805 4.850 2.235 5.138 0.2977 0.2476 0.3727 44567TIP3 H198806 4.932 2.275 5.111 0.3608 -0.6845 -0.9335 44567TIP3 H298807 4.857 2.226 5.233 1.4180 0.7690 0.3495 44568TIP3 OH298808 11.970 11.073 14.053 0.1697 -0.6181 -0.8399 44568TIP3 H198809 11.941 11.109 14.138 2.6846 1.6968 -0.8459 44568TIP3 H298810 11.941 10.982 14.055 -1.2284 -0.2256 1.8217 44569TIP3 OH298811 7.305 4.355 2.100 0.1372 0.8621 0.1357 44569TIP3 H198812 7.274 4.402 2.178 2.1617 1.4037 0.6964 44569TIP3 H298813 7.226 4.325 2.056 -1.1037 1.6335 1.7429 44570TIP3 OH298814 8.064 7.882 13.574 0.6178 -0.0828 0.1352 44570TIP3 H198815 8.097 7.896 13.663 -0.7129 -2.3181 1.0365 44570TIP3 H298816 7.978 7.842 13.585 -0.7039 1.8197 -2.1852 44571TIP3 OH298817 6.838 5.763 10.611 -0.2101 -0.4090 0.3566 44571TIP3 H198818 6.845 5.858 10.623 1.1110 0.0506 -3.1300 44571TIP3 H298819 6.752 5.750 10.570 -0.2732 -0.7281 0.5822 44572TIP3 OH298820 8.086 10.113 2.630 0.7008 0.2847 -0.9811 44572TIP3 H198821 8.049 10.201 2.627 -0.1009 -0.0749 -1.8962 44572TIP3 H298822 8.064 10.074 2.546 0.5173 -1.0062 -0.3610 44573TIP3 OH298823 4.401 5.494 9.784 -0.3737 -0.3040 -0.9678 44573TIP3 H198824 4.428 5.416 9.832 -0.2783 -0.1385 -0.7477 44573TIP3 H298825 4.360 5.461 9.704 -0.3938 -0.5797 -0.8450 44574TIP3 OH298826 2.121 0.259 4.102 0.3871 -0.2190 -0.1885 44574TIP3 H198827 2.156 0.232 4.017 1.4159 -1.4643 0.5907 44574TIP3 H298828 2.050 0.318 4.081 0.6690 -0.4483 -1.9208 44575TIP3 OH298829 5.713 9.910 2.279 -0.2522 -0.1741 0.4095 44575TIP3 H198830 5.732 9.976 2.213 1.3999 -0.8477 0.1488 44575TIP3 H298831 5.673 9.838 2.231 -1.6214 0.4193 0.6198 44576TIP3 OH298832 4.680 9.421 11.460 0.0919 0.0335 0.1725 44576TIP3 H198833 4.699 9.342 11.510 -2.5136 0.3427 1.8971 44576TIP3 H298834 4.680 9.491 11.526 0.4297 1.1539 -0.9740 44577TIP3 OH298835 10.830 10.444 1.934 -0.4962 -0.3088 0.0678 44577TIP3 H198836 10.749 10.459 1.885 0.4341 -0.0619 -1.4635 44577TIP3 H298837 10.854 10.354 1.913 -0.6661 -0.5754 0.9877 44578TIP3 OH298838 7.767 11.061 11.511 0.4450 0.2974 -0.9339 44578TIP3 H198839 7.672 11.052 11.510 0.1188 1.7017 2.7981 44578TIP3 H298840 7.800 10.973 11.532 -0.5145 0.7008 2.9709 44579TIP3 OH298841 5.276 7.376 3.143 -0.1457 -0.5607 -0.0281 44579TIP3 H198842 5.307 7.440 3.080 -0.3217 0.6374 1.0431 44579TIP3 H298843 5.182 7.391 3.148 -0.1557 -0.7469 0.4021 44580TIP3 OH298844 2.832 3.587 4.010 0.0690 -0.1132 0.4204 44580TIP3 H198845 2.838 3.643 4.087 -0.5524 0.9870 -0.3049 44580TIP3 H298846 2.918 3.595 3.968 -0.3615 1.1962 -0.2623 44581TIP3 OH298847 9.467 3.135 1.212 0.0588 -0.1745 -0.5952 44581TIP3 H198848 9.532 3.197 1.244 -0.7463 -0.1969 1.2170 44581TIP3 H298849 9.491 3.120 1.121 2.2148 0.2809 -0.1640 44582TIP3 OH298850 5.961 11.880 1.479 0.0337 0.3423 -0.2891 44582TIP3 H198851 5.896 11.818 1.512 0.1012 0.7132 0.5559 44582TIP3 H298852 6.006 11.832 1.409 0.0057 -0.5218 0.2715 44583TIP3 OH298853 10.928 10.305 12.021 -0.2975 -0.1776 -0.6555 44583TIP3 H198854 10.842 10.346 12.033 -0.1705 0.2331 -1.1100 44583TIP3 H298855 10.943 10.257 12.102 0.5326 2.4693 0.8796 44584TIP3 OH298856 3.976 9.815 0.199 -0.0468 0.1102 -0.5644 44584TIP3 H198857 3.908 9.850 0.141 0.0359 -3.2183 -2.9720 44584TIP3 H298858 4.056 9.859 0.170 -0.5377 1.0636 -0.5269 44585TIP3 OH298859 7.886 8.202 11.354 0.5452 -0.1611 0.2490 44585TIP3 H198860 7.808 8.155 11.322 -1.2686 0.6878 3.0737 44585TIP3 H298861 7.906 8.264 11.284 -0.3426 -1.4181 -1.2010 44586TIP3 OH298862 0.888 6.608 9.702 0.3308 0.6423 -0.0296 44586TIP3 H198863 0.814 6.631 9.759 0.1683 2.1246 -0.7817 44586TIP3 H298864 0.849 6.591 9.617 0.6347 -0.9715 0.1288 44587TIP3 OH298865 7.248 7.807 13.782 0.5924 0.1698 -0.7105 44587TIP3 H198866 7.274 7.784 13.871 1.5692 -2.2334 -1.5196 44587TIP3 H298867 7.156 7.832 13.789 1.1363 1.8489 1.2032 44588TIP3 OH298868 0.996 3.781 10.344 -0.1504 -0.1736 0.0802 44588TIP3 H198869 1.067 3.721 10.324 -1.6025 -1.4514 -1.5867 44588TIP3 H298870 0.950 3.741 10.418 0.3077 0.2011 0.5812 44589TIP3 OH298871 2.259 8.265 1.161 -0.1339 -0.3996 -0.7554 44589TIP3 H198872 2.225 8.213 1.088 0.7139 0.9408 -2.1872 44589TIP3 H298873 2.209 8.235 1.237 -2.2453 -0.7133 -2.1621 44590TIP3 OH298874 1.473 4.807 3.063 0.2254 0.0722 0.3649 44590TIP3 H198875 1.458 4.829 3.155 -0.4218 0.9651 0.0572 44590TIP3 H298876 1.400 4.848 3.016 1.0378 0.4038 -0.6483 44591TIP3 OH298877 6.382 1.184 8.968 -0.4642 -0.0269 0.3674 44591TIP3 H198878 6.436 1.209 9.043 -0.5821 2.0448 -0.1770 44591TIP3 H298879 6.444 1.154 8.902 -0.2948 -1.0705 0.9858 44592TIP3 OH298880 7.959 3.349 5.136 -0.1194 0.2327 0.1482 44592TIP3 H198881 7.864 3.359 5.138 -0.1400 0.6222 3.7598 44592TIP3 H298882 7.991 3.430 5.097 -1.2145 -0.4362 -2.3253 44593TIP3 OH298883 6.174 0.410 1.809 -0.1465 -0.2661 0.2193 44593TIP3 H198884 6.239 0.476 1.831 -0.4463 -0.6598 2.6409 44593TIP3 H298885 6.202 0.331 1.857 0.6784 -2.2743 -3.2407 44594TIP3 OH298886 2.502 7.829 13.785 0.4691 -0.0499 0.3947 44594TIP3 H198887 2.518 7.853 13.694 -2.4572 1.7985 0.2218 44594TIP3 H298888 2.564 7.882 13.836 1.5472 -0.4658 -0.4485 44595TIP3 OH298889 8.723 9.335 3.589 -0.5530 0.0548 0.2666 44595TIP3 H198890 8.645 9.347 3.644 0.0437 -1.4723 1.5499 44595TIP3 H298891 8.770 9.262 3.631 1.8055 1.2135 -0.2026 44596TIP3 OH298892 7.649 2.380 12.411 0.7365 -0.1255 -0.3418 44596TIP3 H198893 7.650 2.442 12.483 -0.2437 1.2986 -1.4952 44596TIP3 H298894 7.717 2.316 12.433 1.5727 1.1863 1.0285 44597TIP3 OH298895 6.886 9.877 2.917 0.3850 -0.5131 0.2396 44597TIP3 H198896 6.864 9.913 3.003 2.4285 0.8895 0.2524 44597TIP3 H298897 6.973 9.838 2.929 0.5716 -0.5793 -1.1018 44598TIP3 OH298898 3.313 0.286 4.882 -0.1713 0.1545 0.0875 44598TIP3 H198899 3.247 0.267 4.816 0.0431 0.4490 -0.2169 44598TIP3 H298900 3.264 0.304 4.961 -0.5010 1.1894 -0.3344 44599TIP3 OH298901 3.805 10.282 9.319 0.1611 -0.0630 0.3563 44599TIP3 H198902 3.878 10.236 9.278 1.1240 1.8453 -0.1902 44599TIP3 H298903 3.746 10.303 9.247 0.4292 0.7788 0.3789 44600TIP3 OH298904 10.578 2.329 9.398 -0.6771 0.0508 -0.1656 44600TIP3 H198905 10.666 2.353 9.427 0.5496 2.0017 -4.7432 44600TIP3 H298906 10.584 2.235 9.380 1.5396 0.5863 -2.9985 44601TIP3 OH298907 3.848 1.048 3.066 -0.3118 0.3825 -0.0732 44601TIP3 H198908 3.940 1.052 3.042 -0.2345 1.1195 0.3098 44601TIP3 H298909 3.814 0.973 3.018 0.8057 -0.7643 0.8675 44602TIP3 OH298910 10.298 0.527 12.956 -0.5236 0.1067 -0.4734 44602TIP3 H198911 10.373 0.468 12.949 -0.5640 -0.4742 2.4859 44602TIP3 H298912 10.282 0.557 12.867 1.4271 -1.9673 -1.6208 44603TIP3 OH298913 0.405 3.625 0.803 -0.2951 -0.3996 0.1474 44603TIP3 H198914 0.356 3.707 0.811 -0.7257 -0.8009 2.2602 44603TIP3 H298915 0.425 3.600 0.894 1.8987 -1.4208 -0.5355 44604TIP3 OH298916 6.860 7.312 13.380 -0.1080 -0.6110 0.4659 44604TIP3 H198917 6.780 7.297 13.330 0.3992 -0.1967 -0.4927 44604TIP3 H298918 6.875 7.230 13.427 -1.7417 -0.2955 1.6233 44605TIP3 OH298919 1.568 8.443 2.583 -0.3672 -0.3741 0.3920 44605TIP3 H198920 1.603 8.412 2.500 -2.2756 1.6824 -1.3000 44605TIP3 H298921 1.516 8.370 2.616 -1.3025 -0.5372 -1.3174 44606TIP3 OH298922 4.428 8.406 10.208 -0.0468 0.1802 -0.5108 44606TIP3 H198923 4.335 8.421 10.191 -0.1363 0.7162 0.3870 44606TIP3 H298924 4.460 8.489 10.243 0.4969 -0.3511 0.3078 44607TIP3 OH298925 0.761 8.544 3.186 -0.5551 -0.0218 -0.1405 44607TIP3 H198926 0.724 8.533 3.273 0.8461 -0.6583 0.4168 44607TIP3 H298927 0.691 8.518 3.126 -1.7259 0.9749 0.7623 44608TIP3 OH298928 10.856 3.779 12.275 0.0134 0.7161 0.3334 44608TIP3 H198929 10.787 3.841 12.250 -1.7049 -1.3659 -0.3428 44608TIP3 H298930 10.871 3.727 12.196 0.2366 -0.7691 1.3232 44609TIP3 OH298931 2.905 2.679 5.316 -0.2735 0.2455 0.5270 44609TIP3 H198932 2.933 2.588 5.327 0.9877 0.4542 -0.6733 44609TIP3 H298933 2.866 2.682 5.229 -4.0107 0.0438 1.9886 44610TIP3 OH298934 10.705 9.224 4.571 0.3854 0.0253 0.3083 44610TIP3 H198935 10.705 9.265 4.657 -3.0794 1.0145 -0.0385 44610TIP3 H298936 10.658 9.142 4.583 1.1034 -0.5031 -0.3928 44611TIP3 OH298937 3.441 7.909 1.065 0.3495 0.2744 0.5381 44611TIP3 H198938 3.525 7.913 1.111 0.2482 -0.1793 0.7698 44611TIP3 H298939 3.393 7.839 1.109 -0.6904 1.4306 1.3128 44612TIP3 OH298940 2.308 11.641 10.979 0.8472 -0.3808 -0.1970 44612TIP3 H198941 2.298 11.585 11.056 0.1697 -1.3406 -0.9498 44612TIP3 H298942 2.230 11.697 10.980 2.1062 1.4274 1.2094 44613TIP3 OH298943 5.616 7.970 4.713 -0.2634 -0.2020 -0.5366 44613TIP3 H198944 5.578 7.906 4.652 -2.0670 -1.0385 1.3467 44613TIP3 H298945 5.581 8.054 4.684 -1.6937 -0.6772 -0.2588 44614TIP3 OH298946 2.756 7.284 9.919 0.1577 -0.1865 -0.2163 44614TIP3 H198947 2.849 7.301 9.905 0.6870 0.0316 2.7876 44614TIP3 H298948 2.737 7.326 10.003 -2.1666 -1.8691 0.1886 44615TIP3 OH298949 11.978 9.313 9.028 0.2708 -0.5316 0.4748 44615TIP3 H198950 11.969 9.263 8.947 -0.0740 0.1478 0.0872 44615TIP3 H298951 12.072 9.319 9.042 0.3310 -0.6151 0.1073 44616TIP3 OH298952 1.815 1.962 4.403 0.0256 0.0471 -0.0053 44616TIP3 H198953 1.855 1.918 4.478 -2.9822 0.6947 2.1535 44616TIP3 H298954 1.746 1.903 4.375 -0.5030 0.9445 -0.6408 44617TIP3 OH298955 6.105 4.271 10.712 0.6272 -0.1805 -0.2765 44617TIP3 H198956 6.145 4.299 10.794 0.6165 0.4984 -0.5027 44617TIP3 H298957 6.112 4.346 10.654 0.5269 -0.6153 -0.8663 44618TIP3 OH298958 11.970 7.139 0.914 0.0878 0.0238 0.1031 44618TIP3 H198959 11.967 7.073 0.844 1.8171 -0.2784 0.2859 44618TIP3 H298960 11.878 7.148 0.941 -0.3351 -1.5051 -0.6706 44619TIP3 OH298961 6.858 5.604 1.723 0.3340 0.5948 -0.5997 44619TIP3 H198962 6.850 5.693 1.757 0.2130 -0.1917 1.5669 44619TIP3 H298963 6.780 5.559 1.756 0.6921 -0.4794 -1.1706 44620TIP3 OH298964 4.714 8.675 4.406 -1.0520 0.0910 0.3222 44620TIP3 H198965 4.743 8.654 4.495 0.3907 -0.1621 -0.1914 44620TIP3 H298966 4.619 8.662 4.409 -0.9404 -0.6302 1.6284 44621TIP3 OH298967 2.432 4.148 1.433 0.0333 -0.4281 -0.6250 44621TIP3 H198968 2.339 4.154 1.410 0.0313 0.3277 -0.4779 44621TIP3 H298969 2.435 4.089 1.508 -0.4085 0.0016 -0.2589 44622TIP3 OH298970 1.036 2.591 0.266 -0.1828 -0.0354 0.0110 44622TIP3 H198971 1.037 2.679 0.229 -0.1070 -0.4860 -1.0661 44622TIP3 H298972 1.128 2.572 0.285 -0.2253 0.2063 0.4773 44623TIP3 OH298973 4.639 5.818 11.711 0.0615 0.5952 -0.1192 44623TIP3 H198974 4.708 5.872 11.748 0.2534 0.1860 0.1359 44623TIP3 H298975 4.560 5.843 11.758 0.7516 -1.9037 2.7572 44624TIP3 OH298976 7.109 7.688 2.542 -0.0515 0.3435 -0.1794 44624TIP3 H198977 7.047 7.680 2.469 -0.0020 0.7037 -0.2596 44624TIP3 H298978 7.160 7.766 2.522 1.3701 -0.7153 -0.8346 44625TIP3 OH298979 0.453 2.207 11.946 -0.1980 -0.5959 -0.2224 44625TIP3 H198980 0.536 2.180 11.986 0.7450 0.4356 -1.3938 44625TIP3 H298981 0.391 2.138 11.970 1.1167 -1.6486 0.2749 44626TIP3 OH298982 1.203 10.495 4.578 -0.0462 0.7204 0.1455 44626TIP3 H198983 1.293 10.497 4.613 0.1775 -1.8602 -0.0803 44626TIP3 H298984 1.181 10.402 4.575 -1.9294 1.1541 -1.8993 44627TIP3 OH298985 5.957 7.502 0.017 0.0614 -0.5367 -0.1484 44627TIP3 H198986 6.052 7.508 0.033 0.2649 1.9710 -1.7427 44627TIP3 H298987 5.934 7.412 0.042 3.0049 -1.4882 -0.4593 44628TIP3 OH298988 8.173 3.459 11.856 -0.1585 -0.0119 0.0726 44628TIP3 H198989 8.101 3.477 11.794 0.3852 -0.8495 -0.8234 44628TIP3 H298990 8.134 3.401 11.921 -0.1916 -0.8003 -0.6417 44629TIP3 OH298991 5.110 12.055 5.464 0.2966 -0.0187 0.2388 44629TIP3 H198992 5.197 12.015 5.457 1.2786 2.1007 -0.6847 44629TIP3 H298993 5.052 11.991 5.422 1.3595 -1.5316 0.9618 44630TIP3 OH298994 0.647 5.547 14.023 -0.1285 -0.1008 0.4989 44630TIP3 H198995 0.720 5.491 13.999 1.6670 2.3843 -0.2220 44630TIP3 H298996 0.671 5.583 14.109 -0.2619 1.0467 0.0804 44631TIP3 OH298997 9.206 6.841 0.338 0.5842 -0.2157 -0.1968 44631TIP3 H198998 9.230 6.932 0.320 -1.4786 0.5082 0.4348 44631TIP3 H298999 9.142 6.820 0.271 1.8582 -1.6275 -1.0266 44632TIP3 OH299000 7.306 4.743 10.374 -0.9226 -0.4567 0.9084 44632TIP3 H199001 7.364 4.707 10.441 0.9837 0.4718 -0.1638 44632TIP3 H299002 7.350 4.822 10.345 -2.0466 -0.4731 -0.9630 44633TIP3 OH299003 2.052 11.017 4.338 0.6898 0.0653 -0.1076 44633TIP3 H199004 2.085 10.960 4.269 -1.3160 -1.4266 0.0735 44633TIP3 H299005 2.107 10.998 4.414 2.0357 0.7249 -0.8797 44634TIP3 OH299006 2.042 5.558 1.790 -0.2787 -0.3018 -0.3467 44634TIP3 H199007 1.961 5.549 1.740 -0.2403 -0.6293 -0.3494 44634TIP3 H299008 2.015 5.592 1.875 -0.5370 -1.3764 0.0141 44635TIP3 OH299009 4.054 1.299 12.922 -0.3248 0.6044 -0.1583 44635TIP3 H199010 4.104 1.338 12.994 0.9281 -0.9226 -0.1632 44635TIP3 H299011 3.976 1.354 12.915 1.4364 3.2906 -0.3516 44636TIP3 OH299012 11.011 0.118 2.774 -0.2911 0.6465 0.2947 44636TIP3 H199013 11.067 0.192 2.748 -0.1081 1.0321 1.7216 44636TIP3 H299014 10.958 0.152 2.846 1.6974 -1.3293 2.8728 44637TIP3 OH299015 8.418 9.718 10.790 0.2336 -0.1773 -0.5771 44637TIP3 H199016 8.426 9.735 10.884 1.3901 -0.0012 -0.6814 44637TIP3 H299017 8.341 9.767 10.763 1.3346 1.8939 -0.1688 44638TIP3 OH299018 7.455 5.130 12.550 0.2360 0.5036 0.2119 44638TIP3 H199019 7.428 5.222 12.552 -3.1719 -0.3505 -0.3157 44638TIP3 H299020 7.492 5.117 12.463 -2.9696 0.6118 -1.3139 44639TIP3 OH299021 9.990 1.718 13.810 0.1459 -0.2903 0.1099 44639TIP3 H199022 9.944 1.774 13.872 1.9202 0.3457 0.9207 44639TIP3 H299023 9.935 1.718 13.732 -0.3753 1.8292 0.4213 44640TIP3 OH299024 6.698 0.639 9.198 0.2637 0.8446 -0.3818 44640TIP3 H199025 6.743 0.560 9.228 1.9468 2.2585 1.0209 44640TIP3 H299026 6.619 0.643 9.253 -0.6137 -0.5576 -1.4506 44641TIP3 OH299027 9.396 9.399 13.222 0.3155 0.2574 1.0306 44641TIP3 H199028 9.327 9.351 13.267 0.6096 -0.2625 0.9337 44641TIP3 H299029 9.458 9.331 13.194 -0.3466 0.4202 -1.0181 44642TIP3 OH299030 11.913 4.532 3.065 -0.6561 -0.2992 -0.3735 44642TIP3 H199031 11.989 4.479 3.087 -0.2736 -0.3547 -1.7089 44642TIP3 H299032 11.847 4.469 3.035 -0.1964 -0.0644 -1.9769 44643TIP3 OH299033 1.246 11.728 0.266 -0.5686 0.0467 -0.1107 44643TIP3 H199034 1.309 11.664 0.299 -1.4828 -0.8277 -0.0342 44643TIP3 H299035 1.273 11.811 0.307 -1.2331 -0.8548 2.3121 44644TIP3 OH299036 9.768 4.930 12.742 0.1004 0.4773 0.1195 44644TIP3 H199037 9.846 4.948 12.794 -0.6229 0.2883 1.3183 44644TIP3 H299038 9.763 5.002 12.680 2.4415 -0.6239 -1.5286 44645TIP3 OH299039 8.214 8.980 0.413 -0.0181 -0.3611 0.0151 44645TIP3 H199040 8.186 8.912 0.475 0.0437 -0.0949 0.3391 44645TIP3 H299041 8.143 9.045 0.415 1.3699 1.2244 2.2116 44646TIP3 OH299042 8.866 7.298 13.968 -0.2767 -0.3662 0.1810 44646TIP3 H199043 8.889 7.387 13.994 -0.3279 -0.2995 0.0029 44646TIP3 H299044 8.770 7.298 13.966 -0.2644 -0.0425 -1.0967 44647TIP3 OH299045 2.490 2.980 10.672 0.3200 -0.1651 0.0566 44647TIP3 H199046 2.469 2.923 10.598 -1.2987 -0.2901 0.5669 44647TIP3 H299047 2.409 2.985 10.722 1.1769 0.5122 1.4367 44648TIP3 OH299048 4.727 0.057 12.526 0.0960 0.3791 0.1050 44648TIP3 H199049 4.642 0.102 12.521 -1.0508 -1.5950 0.6198 44648TIP3 H299050 4.786 0.111 12.474 -1.5751 1.6136 -0.6050 44649TIP3 OH299051 6.947 6.601 3.993 0.1774 0.3730 0.5058 44649TIP3 H199052 6.969 6.649 3.914 1.1250 -1.4636 -0.4208 44649TIP3 H299053 6.852 6.602 3.997 0.1617 2.0575 0.4018 44650TIP3 OH299054 6.865 4.896 10.831 -0.4198 -0.2093 0.9243 44650TIP3 H199055 6.873 4.972 10.773 0.1085 -0.7413 0.2909 44650TIP3 H299056 6.796 4.920 10.893 -2.0954 -0.2463 -0.8680 44651TIP3 OH299057 1.857 2.925 0.738 0.0423 0.5487 0.0192 44651TIP3 H199058 1.884 2.986 0.807 0.4155 -0.6496 0.9851 44651TIP3 H299059 1.761 2.925 0.741 -0.0244 2.2423 -1.0751 44652TIP3 OH299060 10.876 5.205 4.556 0.3216 -0.0440 0.2165 44652TIP3 H199061 10.819 5.130 4.574 0.9769 -0.6837 -0.2892 44652TIP3 H299062 10.831 5.253 4.486 1.2524 -1.5966 -1.5492 44653TIP3 OH299063 10.055 1.099 10.540 -0.0898 -0.0216 0.1722 44653TIP3 H199064 10.108 1.064 10.468 -0.2537 0.0020 0.0397 44653TIP3 H299065 10.049 1.028 10.603 0.8399 0.2607 0.5974 44654TIP3 OH299066 9.228 2.454 10.151 0.0554 0.1131 0.3614 44654TIP3 H199067 9.293 2.518 10.180 0.5801 -0.3248 0.1798 44654TIP3 H299068 9.280 2.384 10.112 -0.5046 -0.5179 0.7449 44655TIP3 OH299069 4.603 2.463 4.474 -0.9032 -0.1445 0.2686 44655TIP3 H199070 4.520 2.426 4.505 -0.9761 0.4900 0.8424 44655TIP3 H299071 4.580 2.508 4.393 -0.6826 -1.9505 -0.8526 44656TIP3 OH299072 1.665 4.269 10.626 -0.3580 0.1946 -0.5563 44656TIP3 H199073 1.618 4.186 10.630 0.7697 -0.4301 0.2354 44656TIP3 H299074 1.646 4.304 10.539 -3.0320 0.4374 0.0483 44657TIP3 OH299075 5.253 7.461 10.922 -0.2486 0.1754 -0.2280 44657TIP3 H199076 5.162 7.438 10.904 -1.1264 3.2589 -0.3499 44657TIP3 H299077 5.254 7.484 11.015 0.4807 -0.1491 -0.1522 44658TIP3 OH299078 0.845 2.527 2.389 -0.2425 0.0187 -0.0133 44658TIP3 H199079 0.792 2.448 2.375 2.3055 -1.8598 0.3011 44658TIP3 H299080 0.799 2.595 2.339 -1.2555 -2.1971 -2.3300 44659TIP3 OH299081 9.453 4.866 9.690 -0.1890 0.1616 -0.1972 44659TIP3 H199082 9.395 4.833 9.759 -0.5166 -0.1354 -0.6106 44659TIP3 H299083 9.440 4.961 9.692 -0.0946 0.1693 0.2389 44660TIP3 OH299084 2.279 12.201 9.879 0.3452 0.3894 -0.1341 44660TIP3 H199085 2.272 0.034 9.865 -0.3712 0.4025 0.2213 44660TIP3 H299086 2.367 12.178 9.850 0.9069 1.3417 0.7570 44661TIP3 OH299087 3.485 6.347 14.015 -0.3021 -0.7979 0.1807 44661TIP3 H199088 3.470 6.435 14.051 -0.9047 -0.8065 -0.0415 44661TIP3 H299089 3.403 6.301 14.030 -0.6849 -0.7205 -1.4290 44662TIP3 OH299090 7.910 10.828 2.823 0.5463 -0.2289 0.6099 44662TIP3 H199091 7.960 10.771 2.881 -0.8455 -0.4889 1.5938 44662TIP3 H299092 7.832 10.851 2.873 -0.3952 0.0467 -0.9205 44663TIP3 OH299093 9.405 5.092 2.234 0.7872 0.0054 -0.3659 44663TIP3 H199094 9.314 5.113 2.254 1.4463 1.3501 1.6250 44663TIP3 H299095 9.427 5.019 2.292 1.4224 0.8362 0.4805 44664TIP3 OH299096 4.302 3.449 13.927 -0.1854 0.0587 0.5216 44664TIP3 H199097 4.259 3.380 13.877 -0.5762 1.4699 -1.2043 44664TIP3 H299098 4.238 3.474 13.994 -0.2700 -0.8286 0.7789 44665TIP3 OH299099 4.665 2.155 14.147 0.3267 -0.3440 0.0541 44665TIP3 H199100 4.724 2.177 14.220 0.2264 0.9427 -0.2232 44665TIP3 H299101 4.724 2.132 14.075 0.4613 -0.3410 0.1631 44666TIP3 OH299102 0.885 4.124 4.738 0.8629 0.5272 0.0740 44666TIP3 H199103 0.793 4.112 4.715 1.2280 1.4390 -2.1123 44666TIP3 H299104 0.899 4.066 4.812 -1.7340 1.1990 1.2091 44667TIP3 OH299105 7.515 7.530 0.731 0.4667 0.3682 -0.2383 44667TIP3 H199106 7.523 7.612 0.682 0.4400 0.6273 0.1829 44667TIP3 H299107 7.604 7.495 0.733 0.4088 0.1737 -0.7725 44668TIP3 OH299108 0.120 0.693 13.978 0.2005 -0.0726 -0.0087 44668TIP3 H199109 0.082 0.779 13.994 -0.0766 0.0432 -1.1864 44668TIP3 H299110 0.122 0.685 13.883 0.9165 -1.0660 0.0712 44669TIP3 OH299111 4.582 10.980 0.780 0.1081 0.0207 -0.1242 44669TIP3 H199112 4.673 10.949 0.782 -0.1873 -0.8577 1.4662 44669TIP3 H299113 4.579 11.048 0.847 -0.5823 -0.5451 0.4373 44670TIP3 OH299114 4.187 7.286 0.388 -0.1307 0.3900 -0.0796 44670TIP3 H199115 4.275 7.320 0.406 0.2547 0.1029 -1.3591 44670TIP3 H299116 4.132 7.325 0.456 0.7499 1.6154 -0.0483 44671TIP3 OH299117 6.721 8.409 12.084 -0.2966 0.1303 -0.2321 44671TIP3 H199118 6.658 8.343 12.054 -0.3695 -0.8594 1.8768 44671TIP3 H299119 6.806 8.375 12.055 -0.4299 -0.3445 -0.0731 44672TIP3 OH299120 10.119 3.080 3.589 0.2146 0.3235 -0.3253 44672TIP3 H199121 10.137 3.173 3.575 -0.3990 0.7791 1.6469 44672TIP3 H299122 10.032 3.066 3.552 0.8830 0.1608 -1.9182 44673TIP3 OH299123 0.549 2.551 11.860 -0.6410 0.0778 -0.6054 44673TIP3 H199124 0.574 2.487 11.793 3.9119 0.8585 0.0339 44673TIP3 H299125 0.532 2.499 11.938 2.2167 -0.5745 -0.3094 44674TIP3 OH299126 2.434 8.190 13.042 -0.4395 -0.3570 0.4591 44674TIP3 H199127 2.375 8.136 13.095 -0.1711 -0.4692 0.6414 44674TIP3 H299128 2.522 8.161 13.066 -0.3211 -0.6266 -0.2799 44675TIP3 OH299129 1.470 4.936 11.689 -0.0583 -0.0009 0.1719 44675TIP3 H199130 1.565 4.935 11.679 -0.1919 -0.2013 -1.3573 44675TIP3 H299131 1.454 4.884 11.768 1.0362 -1.0185 -0.2367 44676TIP3 OH299132 5.363 5.671 1.367 0.8366 -0.1792 0.2469 44676TIP3 H199133 5.324 5.757 1.351 0.0224 -0.6311 -0.2257 44676TIP3 H299134 5.328 5.615 1.299 0.8674 -1.0434 0.9257 44677TIP3 OH299135 8.405 1.499 13.194 -0.0262 -0.4781 -0.1138 44677TIP3 H199136 8.317 1.469 13.169 -0.0984 -0.3831 0.0284 44677TIP3 H299137 8.397 1.594 13.198 0.1743 -0.4460 -0.4527 44678TIP3 OH299138 9.748 7.624 3.305 -0.1524 0.2215 0.0091 44678TIP3 H199139 9.811 7.665 3.246 1.9814 -0.3888 1.7504 44678TIP3 H299140 9.721 7.544 3.259 -0.4212 0.9717 -1.1760 44679TIP3 OH299141 12.256 2.577 4.081 0.6641 0.6724 0.2004 44679TIP3 H199142 12.200 2.508 4.117 -0.6346 1.0698 -0.9885 44679TIP3 H299143 0.077 2.532 4.059 0.5509 -0.0784 1.2369 44680TIP3 OH299144 7.019 3.133 13.770 -0.1387 -0.2760 -0.6354 44680TIP3 H199145 6.992 3.176 13.689 0.3912 -0.5528 -0.9681 44680TIP3 H299146 6.997 3.040 13.756 -0.5016 -0.2472 -0.2633 44681TIP3 OH299147 0.499 6.589 12.370 -0.0862 -0.1719 -0.4959 44681TIP3 H199148 0.501 6.568 12.277 0.4810 -1.5928 -0.1860 44681TIP3 H299149 0.410 6.569 12.398 -0.5640 1.2205 -0.9068 44682TIP3 OH299150 2.981 11.545 2.938 0.0511 0.4239 -0.6938 44682TIP3 H199151 3.051 11.610 2.945 0.5547 -0.2330 0.8844 44682TIP3 H299152 3.010 11.486 2.868 0.2960 1.0625 -1.1342 44683TIP3 OH299153 0.021 0.389 0.185 -0.1535 0.3605 0.2813 44683TIP3 H199154 12.212 0.445 0.219 -1.0694 -0.7976 0.3468 44683TIP3 H299155 12.261 0.378 0.092 0.9916 1.5129 -0.1470 44684TIP3 OH299156 10.370 11.644 13.735 -0.3686 0.3930 -0.5349 44684TIP3 H199157 10.448 11.632 13.682 0.1606 0.3475 0.2422 44684TIP3 H299158 10.298 11.646 13.672 0.3744 1.7590 -1.3877 44685TIP3 OH299159 6.736 0.198 10.802 0.7350 -1.2264 -0.3540 44685TIP3 H199160 6.673 0.268 10.815 0.7213 -0.9799 -1.6555 44685TIP3 H299161 6.705 0.127 10.859 -0.3473 -0.8734 -0.4859 44686TIP3 OH299162 4.535 0.987 12.958 0.0857 -0.2011 -0.8872 44686TIP3 H199163 4.466 1.031 13.008 -0.2565 -2.3022 0.6590 44686TIP3 H299164 4.615 1.005 13.007 0.1147 -0.3852 -0.8662 44687TIP3 OH299165 2.871 11.502 3.544 -0.1311 -0.4798 -0.8678 44687TIP3 H199166 2.943 11.458 3.590 -0.3620 0.4676 0.4386 44687TIP3 H299167 2.885 11.480 3.452 1.1058 -1.3427 -0.4972 44688TIP3 OH299168 4.914 6.559 10.203 -0.0401 -0.6599 0.2589 44688TIP3 H199169 4.974 6.630 10.225 0.6401 -0.2838 -2.4527 44688TIP3 H299170 4.847 6.562 10.272 0.7252 1.6654 1.0032 44689TIP3 OH299171 10.796 9.004 12.939 -0.5351 0.2676 0.0542 44689TIP3 H199172 10.715 9.051 12.957 -2.1663 -2.1794 -0.4317 44689TIP3 H299173 10.773 8.912 12.949 2.8213 -0.5139 2.3906 44690TIP3 OH299174 1.905 4.243 4.999 -0.1249 -0.1847 -0.2880 44690TIP3 H199175 1.901 4.147 4.994 -0.6156 -0.1392 -1.0133 44690TIP3 H299176 1.970 4.267 4.933 -0.8401 0.0368 -0.9242 44691TIP3 OH299177 2.957 8.073 4.267 0.3007 -0.2519 0.1738 44691TIP3 H199178 2.999 8.032 4.342 0.9196 -1.1214 -0.6180 44691TIP3 H299179 2.879 8.019 4.251 -0.0430 0.1657 0.4251 44692TIP3 OH299180 4.765 9.996 12.658 0.7254 -0.1992 0.3604 44692TIP3 H199181 4.811 10.029 12.581 0.9399 -0.5051 0.3549 44692TIP3 H299182 4.673 10.012 12.639 0.5614 -2.2440 -0.9702 44693TIP3 OH299183 4.865 8.586 10.803 0.3711 -0.3054 0.3459 44693TIP3 H199184 4.836 8.677 10.804 -1.3130 -0.5786 5.4405 44693TIP3 H299185 4.826 8.549 10.723 -2.1907 2.5448 0.0981 44694TIP3 OH299186 1.978 0.519 3.311 0.1899 -0.2204 0.2276 44694TIP3 H199187 2.047 0.572 3.350 -1.2573 0.5714 1.8619 44694TIP3 H299188 2.000 0.516 3.218 1.0709 2.1773 0.2780 44695TIP3 OH299189 6.640 11.713 11.092 -0.4714 -0.0212 0.0447 44695TIP3 H199190 6.608 11.775 11.158 -1.0552 -0.1885 -0.0694 44695TIP3 H299191 6.713 11.758 11.050 0.5349 -0.2827 1.4384 44696TIP3 OH299192 9.370 4.858 1.307 0.2441 0.7496 -0.0304 44696TIP3 H199193 9.354 4.873 1.214 0.4086 2.0734 0.1345 44696TIP3 H299194 9.297 4.903 1.351 -1.9263 -2.8184 0.4610 44697TIP3 OH299195 12.119 10.847 0.251 -0.2802 -0.3218 -0.5093 44697TIP3 H199196 12.154 10.774 0.301 -3.1090 -1.2857 0.2731 44697TIP3 H299197 12.121 10.817 0.160 -0.1260 -0.8102 -0.3468 44698TIP3 OH299198 6.192 7.124 11.428 0.1097 1.0822 0.2936 44698TIP3 H199199 6.230 7.139 11.514 0.8627 -2.4548 0.7465 44698TIP3 H299200 6.199 7.029 11.415 -4.1524 0.7990 -1.6998 44699TIP3 OH299201 4.530 9.027 9.899 -0.3001 0.2643 -0.0744 44699TIP3 H199202 4.564 8.980 9.823 -1.7014 -0.4669 -0.2832 44699TIP3 H299203 4.575 9.112 9.896 0.7983 -0.3090 -0.8274 44700TIP3 OH299204 1.226 9.640 12.694 -0.5583 -0.1248 -0.0663 44700TIP3 H199205 1.193 9.730 12.686 -3.0362 -0.9376 0.0883 44700TIP3 H299206 1.194 9.596 12.614 1.4118 -0.6722 -0.5952 44701TIP3 OH299207 12.254 2.712 11.593 0.5907 0.3871 0.1156 44701TIP3 H199208 0.061 2.772 11.562 0.7077 0.1781 -0.0357 44701TIP3 H299209 12.260 2.637 11.534 0.1557 0.4139 0.0341 44702TIP3 OH299210 9.966 10.898 12.997 0.7467 -0.5290 0.2650 44702TIP3 H199211 10.032 10.830 12.985 1.6359 0.4178 -0.4620 44702TIP3 H299212 10.004 10.975 12.953 -0.4766 0.2651 0.5687 44703TIP3 OH299213 0.633 4.741 1.100 0.1237 0.0359 -0.1090 44703TIP3 H199214 0.588 4.657 1.108 0.2840 -0.0113 0.3465 44703TIP3 H299215 0.710 4.732 1.156 1.2186 -0.2159 -1.6232 44704TIP3 OH299216 1.373 0.672 0.972 0.0680 0.4793 -0.2948 44704TIP3 H199217 1.308 0.609 0.942 -1.0864 0.5422 1.8616 44704TIP3 H299218 1.379 0.736 0.901 0.0283 -1.1245 -1.8071 44705TIP3 OH299219 11.068 9.069 4.440 0.3214 0.0617 -0.4032 44705TIP3 H199220 11.094 9.003 4.377 3.8000 -0.9199 1.7512 44705TIP3 H299221 11.037 9.019 4.516 -0.1675 1.0464 0.0668 44706TIP3 OH299222 3.170 1.662 4.419 0.5838 0.6698 -0.1136 44706TIP3 H199223 3.142 1.739 4.469 -0.1995 -1.0491 2.2847 44706TIP3 H299224 3.099 1.647 4.357 -0.2237 0.7935 0.7492 44707TIP3 OH299225 9.690 10.641 4.709 -0.6993 0.2597 -0.5548 44707TIP3 H199226 9.665 10.685 4.790 -1.3472 -0.7947 -0.1626 44707TIP3 H299227 9.645 10.556 4.713 1.0566 -0.7457 -0.9377 44708TIP3 OH299228 2.707 10.676 13.666 -0.0347 0.4679 0.9043 44708TIP3 H199229 2.723 10.613 13.596 0.8070 -0.8221 2.2079 44708TIP3 H299230 2.613 10.693 13.661 -0.2437 -0.7407 0.3971 44709TIP3 OH299231 11.491 3.808 3.903 -0.3319 0.6638 0.1533 44709TIP3 H199232 11.407 3.782 3.865 -0.6793 -0.0860 1.3828 44709TIP3 H299233 11.480 3.900 3.926 -0.8328 0.5659 0.3157 44710TIP3 OH299234 7.214 6.829 12.045 0.5050 0.6494 0.3219 44710TIP3 H199235 7.177 6.888 11.980 1.4394 0.0018 -0.8335 44710TIP3 H299236 7.266 6.766 11.995 1.7030 0.4434 1.7254 44711TIP3 OH299237 6.239 9.833 0.097 0.6681 -0.1330 -0.6037 44711TIP3 H199238 6.264 9.917 0.060 0.7753 0.2230 0.2381 44711TIP3 H299239 6.147 9.823 0.075 0.4824 0.5156 -0.1526 44712TIP3 OH299240 0.845 10.997 3.720 0.2693 -0.2417 -0.2105 44712TIP3 H199241 0.824 10.994 3.627 1.3501 -3.7238 -0.5017 44712TIP3 H299242 0.791 10.928 3.759 1.0669 0.0008 1.4165 44713TIP3 OH299243 5.281 11.413 12.490 0.7603 -0.5440 0.0349 44713TIP3 H199244 5.240 11.440 12.408 -1.1173 0.2694 1.1791 44713TIP3 H299245 5.338 11.486 12.514 -1.2926 0.7986 1.1108 44714TIP3 OH299246 1.560 10.044 1.485 0.2523 0.2534 0.0442 44714TIP3 H199247 1.550 10.102 1.560 0.1386 -0.3046 0.4713 44714TIP3 H299248 1.596 9.963 1.523 0.0989 -0.0675 -0.4879 44715TIP3 OH299249 9.019 7.284 9.774 0.4388 -0.0854 -0.4614 44715TIP3 H199250 9.086 7.341 9.737 0.6552 -0.4194 -0.5949 44715TIP3 H299251 8.947 7.287 9.711 0.7819 -0.6069 -0.8987 44716TIP3 OH299252 10.724 2.544 2.035 0.0081 0.2527 0.0664 44716TIP3 H199253 10.683 2.479 1.979 -1.9472 1.8355 -0.4356 44716TIP3 H299254 10.810 2.507 2.055 -0.3470 -1.6564 -1.6100 44717TIP3 OH299255 3.611 5.077 9.408 0.0542 0.0447 -0.0616 44717TIP3 H199256 3.620 5.007 9.473 -1.0148 1.0025 1.1680 44717TIP3 H299257 3.680 5.059 9.344 0.1977 -1.7775 0.5357 44718TIP3 OH299258 2.916 6.158 12.839 0.3079 -0.0842 0.1579 44718TIP3 H199259 3.008 6.132 12.841 0.4826 0.4054 -0.8399 44718TIP3 H299260 2.877 6.102 12.771 0.2804 0.9505 -0.6987 44719TIP3 OH299261 9.104 10.199 11.576 -0.1995 -0.5106 -0.5599 44719TIP3 H199262 9.096 10.278 11.522 -1.0062 -0.1482 0.0752 44719TIP3 H299263 9.015 10.168 11.588 -0.0268 -0.6399 0.4817 44720TIP3 OH299264 4.446 2.865 11.285 -0.1850 -0.0612 -0.1494 44720TIP3 H199265 4.459 2.809 11.362 1.1039 0.3266 -0.0660 44720TIP3 H299266 4.363 2.835 11.248 0.2769 -1.7787 0.1041 44721TIP3 OH299267 9.434 10.662 5.333 0.5607 -0.3845 -0.1276 44721TIP3 H199268 9.449 10.731 5.398 -0.2765 -1.2391 1.0117 44721TIP3 H299269 9.372 10.700 5.272 -1.0709 -0.5993 1.3308 44722TIP3 OH299270 5.602 0.775 13.257 -0.2192 -0.1798 0.0039 44722TIP3 H199271 5.530 0.788 13.319 -1.5992 -0.7422 -1.4156 44722TIP3 H299272 5.573 0.704 13.200 1.1064 0.1448 -1.1460 44723TIP3 OH299273 1.531 7.369 0.557 -0.3176 0.0391 0.5470 44723TIP3 H199274 1.574 7.446 0.519 -0.7883 -0.0074 -0.0854 44723TIP3 H299275 1.451 7.404 0.596 0.3981 0.1708 1.9711 44724TIP3 OH299276 2.954 2.744 13.533 -0.4436 -0.3888 0.2363 44724TIP3 H199277 2.994 2.677 13.478 -1.2022 -0.4561 -0.2538 44724TIP3 H299278 2.895 2.696 13.591 -1.8321 -0.0860 -0.8610 44725TIP3 OH299279 5.274 1.823 4.088 -0.1012 -0.3189 0.3610 44725TIP3 H199280 5.191 1.823 4.136 -0.4355 -1.8589 -0.1671 44725TIP3 H299281 5.250 1.850 3.999 0.2836 1.0457 0.6435 44726TIP3 OH299282 4.610 1.083 4.140 -0.0833 0.1796 0.2629 44726TIP3 H199283 4.611 1.133 4.058 -1.0668 -0.6473 -0.2839 44726TIP3 H299284 4.658 1.138 4.202 2.0236 0.1814 -1.2264 44727TIP3 OH299285 7.583 8.126 9.082 -0.5826 0.0969 -0.1181 44727TIP3 H199286 7.556 8.172 9.161 0.0323 0.3953 -0.0764 44727TIP3 H299287 7.649 8.063 9.112 0.7049 1.1831 -0.5758 44728TIP3 OH299288 2.035 0.701 10.503 -0.6647 -0.3922 -0.1916 44728TIP3 H199289 2.033 0.713 10.598 1.4999 -1.0317 -0.0062 44728TIP3 H299290 2.063 0.611 10.490 1.6962 0.4081 -1.3548 44729TIP3 OH299291 6.932 2.452 2.121 -0.0051 0.5198 -0.1475 44729TIP3 H199292 6.938 2.541 2.154 -0.6706 0.5632 -0.1342 44729TIP3 H299293 6.844 2.445 2.086 0.5546 0.3457 -1.5651 44730TIP3 OH299294 11.864 6.307 11.685 0.0776 0.0812 0.0142 44730TIP3 H199295 11.956 6.317 11.708 -0.3184 0.7219 1.4436 44730TIP3 H299296 11.830 6.243 11.747 -0.7302 0.8352 0.3776 44731TIP3 OH299297 2.895 6.061 0.579 -0.3417 -0.4235 0.0959 44731TIP3 H199298 2.893 6.107 0.495 0.4812 -0.9610 -0.2280 44731TIP3 H299299 2.984 6.072 0.611 -0.6905 -0.0870 0.9868 44732TIP3 OH299300 3.493 10.814 0.646 0.6023 -0.0271 0.1293 44732TIP3 H199301 3.462 10.901 0.621 -1.6346 -0.8702 -0.2526 44732TIP3 H299302 3.463 10.757 0.575 -1.4185 -1.6907 2.1885 44733TIP3 OH299303 11.560 7.977 10.391 0.5178 0.1829 -0.0476 44733TIP3 H199304 11.540 7.883 10.384 0.8189 0.1147 -0.0195 44733TIP3 H299305 11.491 8.012 10.447 2.5418 -0.7448 3.3098 44734TIP3 OH299306 6.052 9.497 11.982 0.4158 0.2361 -0.4550 44734TIP3 H199307 5.994 9.532 11.914 0.3914 0.5765 -0.2620 44734TIP3 H299308 6.017 9.533 12.064 2.0533 2.0801 -0.4895 44735TIP3 OH299309 11.783 9.671 12.197 0.2675 -0.2084 0.3101 44735TIP3 H199310 11.719 9.601 12.184 -0.4210 0.7313 -1.8853 44735TIP3 H299311 11.837 9.669 12.118 2.2239 -0.1796 1.5779 44736TIP3 OH299312 6.243 7.142 12.238 -0.0551 -0.3647 0.3715 44736TIP3 H199313 6.273 7.100 12.319 0.6676 -1.0383 -0.2179 44736TIP3 H299314 6.153 7.112 12.228 0.2375 -1.2759 0.3094 44737TIP3 OH299315 0.652 9.738 0.963 0.0220 -0.1411 -0.0611 44737TIP3 H199316 0.665 9.650 0.928 -1.0350 -0.1869 -0.3710 44737TIP3 H299317 0.570 9.733 1.011 -0.9976 1.1144 -1.5948 44738TIP3 OH299318 8.990 9.260 1.918 -0.7978 0.4711 0.1522 44738TIP3 H199319 9.030 9.346 1.922 0.8559 0.0595 -3.6668 44738TIP3 H299320 8.908 9.273 1.871 0.2653 -0.1630 -1.9941 44739TIP3 OH299321 7.935 11.875 5.355 -0.1587 -0.2693 -0.0673 44739TIP3 H199322 8.023 11.869 5.318 0.0973 1.1103 0.2832 44739TIP3 H299323 7.923 11.968 5.374 -1.9572 -0.3258 -0.7398 44740TIP3 OH299324 2.796 1.904 13.731 -0.1912 -0.0199 0.3585 44740TIP3 H199325 2.742 1.935 13.658 -0.7417 -0.4836 0.5606 44740TIP3 H299326 2.740 1.842 13.778 -0.7314 1.9334 2.5281 44741TIP3 OH299327 4.506 10.338 12.516 0.0359 -0.1469 0.3327 44741TIP3 H199328 4.530 10.387 12.594 -1.6058 1.1320 0.0765 44741TIP3 H299329 4.533 10.394 12.443 -0.3361 -0.3805 0.0098 44742TIP3 OH299330 10.890 8.684 9.410 0.4154 0.1359 -0.5769 44742TIP3 H199331 10.933 8.756 9.364 0.0022 0.2478 -0.7955 44742TIP3 H299332 10.796 8.697 9.392 0.1866 0.5179 0.7608 44743TIP3 OH299333 3.814 8.293 1.554 0.0792 0.4501 0.3913 44743TIP3 H199334 3.879 8.235 1.515 -0.4470 0.1854 -0.1047 44743TIP3 H299335 3.825 8.281 1.648 0.4436 0.0663 0.3043 44744TIP3 OH299336 4.785 2.718 4.825 0.9006 -0.0927 -0.3803 44744TIP3 H199337 4.730 2.792 4.802 1.2171 -0.0553 -1.0367 44744TIP3 H299338 4.832 2.747 4.903 2.2169 1.0414 -1.5305 44745TIP3 OH299339 2.345 0.642 11.295 -0.5663 -0.2820 -0.0411 44745TIP3 H199340 2.356 0.647 11.200 -1.9061 -2.1514 -0.3595 44745TIP3 H299341 2.433 0.623 11.328 -0.1557 0.0139 -0.9369 44746TIP3 OH299342 11.300 5.193 5.142 0.4244 0.3336 0.1514 44746TIP3 H199343 11.223 5.203 5.198 -0.3451 -0.6879 -0.6708 44746TIP3 H299344 11.284 5.112 5.094 2.3738 -0.2946 0.4776 44747TIP3 OH299345 11.645 11.988 1.311 0.2350 0.0333 0.6668 44747TIP3 H199346 11.694 11.988 1.393 -1.0361 -1.8791 1.4798 44747TIP3 H299347 11.652 11.899 1.278 0.0118 0.5593 -0.8834 44748TIP3 OH299348 10.285 0.280 11.456 -0.2941 -0.2181 0.1363 44748TIP3 H199349 10.276 0.317 11.369 -3.0356 2.8993 1.5085 44748TIP3 H299350 10.269 0.186 11.445 -2.6103 0.3719 -2.4729 44749TIP3 OH299351 9.932 2.308 1.782 0.0966 0.2124 0.1267 44749TIP3 H199352 9.905 2.220 1.808 1.4639 -0.1745 0.3279 44749TIP3 H299353 10.004 2.330 1.841 0.8159 0.8082 -0.9274 44750TIP3 OH299354 3.082 10.587 3.129 0.6992 -0.0466 -0.1676 44750TIP3 H199355 3.097 10.515 3.068 1.5955 -0.1732 0.1869 44750TIP3 H299356 3.039 10.655 3.076 -0.6634 -1.0309 -0.3685 44751TIP3 OH299357 9.097 9.773 11.939 -0.1483 0.3594 0.0569 44751TIP3 H199358 9.166 9.839 11.933 -0.2121 0.4229 0.0218 44751TIP3 H299359 9.081 9.746 11.848 -0.1764 0.3525 0.0644 44752TIP3 OH299360 3.698 9.307 12.868 -0.1210 -0.0722 -0.0679 44752TIP3 H199361 3.743 9.331 12.787 1.7410 -1.2557 0.5577 44752TIP3 H299362 3.733 9.367 12.934 1.3661 -1.6150 0.6191 44753TIP3 OH299363 9.947 7.409 9.021 -0.1253 0.4711 -0.0817 44753TIP3 H199364 9.914 7.357 9.094 2.1966 -1.2531 -0.1450 44753TIP3 H299365 9.971 7.344 8.955 1.2763 1.7419 -0.8742 44754TIP3 OH299366 4.859 8.939 9.805 -0.1900 0.7400 0.9147 44754TIP3 H199367 4.895 8.860 9.844 -0.0430 0.0023 -0.6295 44754TIP3 H299368 4.933 8.980 9.760 -0.6504 0.7478 0.1432 44755TIP3 OH299369 9.326 0.544 5.237 0.0507 0.0347 0.7690 44755TIP3 H199370 9.298 0.455 5.216 -1.1928 0.5694 0.0942 44755TIP3 H299371 9.257 0.601 5.202 0.5935 1.2488 1.5910 44756TIP3 OH299372 1.601 1.197 11.791 0.0842 -0.1220 -0.3655 44756TIP3 H199373 1.617 1.167 11.880 0.7457 1.4600 0.0927 44756TIP3 H299374 1.543 1.273 11.801 -1.0837 -0.8302 -1.4196 44757TIP3 OH299375 10.297 1.309 4.414 0.3038 -0.2555 -0.4355 44757TIP3 H199376 10.203 1.313 4.396 0.3331 0.0852 -0.5123 44757TIP3 H299377 10.314 1.385 4.468 0.3235 -0.9562 0.5713 44758TIP3 OH299378 10.590 1.986 13.971 -0.0904 0.4974 0.6541 44758TIP3 H199379 10.663 1.954 13.918 -1.0742 -1.6297 0.4911 44758TIP3 H299380 10.604 2.081 13.976 1.7072 0.3676 -0.8190 44759TIP3 OH299381 3.507 6.180 6.404 0.6742 0.1036 -0.3825 44759TIP3 H199382 3.521 6.234 6.481 0.0257 0.9096 -0.8126 44759TIP3 H299383 3.503 6.090 6.438 -0.6539 0.5301 0.6679 44760TIP3 OH299384 10.818 11.538 0.831 0.4589 0.1309 0.3228 44760TIP3 H199385 10.890 11.549 0.893 0.9789 0.7513 -0.3631 44760TIP3 H299386 10.776 11.624 0.827 -0.7351 -0.3977 1.1993 44761TIP3 OH299387 7.045 5.438 3.429 -0.0659 -0.0354 0.8123 44761TIP3 H199388 7.098 5.485 3.493 -0.6178 -0.7199 1.8092 44761TIP3 H299389 7.005 5.367 3.479 2.0901 -2.6758 -0.9136 44762TIP3 OH299390 4.580 8.612 2.738 -0.1713 0.3789 -0.2477 44762TIP3 H199391 4.570 8.707 2.744 2.2503 0.5977 3.7727 44762TIP3 H299392 4.673 8.600 2.717 -0.2056 -1.0668 0.3497 44763TIP3 OH299393 9.313 5.747 10.329 -0.8888 -0.4545 0.4358 44763TIP3 H199394 9.387 5.792 10.290 -0.8762 -1.3733 -0.6532 44763TIP3 H299395 9.333 5.744 10.422 0.9285 -1.5223 0.0589 44764TIP3 OH299396 0.626 10.440 9.124 -0.1621 -0.6179 -0.0168 44764TIP3 H199397 0.715 10.426 9.091 0.3367 0.2385 0.9181 44764TIP3 H299398 0.638 10.486 9.207 -1.5597 1.2131 -0.7801 44765TIP3 OH299399 7.472 9.241 3.770 0.1497 0.1430 0.0344 44765TIP3 H199400 7.400 9.300 3.748 -0.2891 -0.5147 -0.3224 44765TIP3 H299401 7.500 9.269 3.857 -1.1212 -0.1394 0.5524 44766TIP3 OH299402 2.615 10.825 4.544 -0.1839 -0.3372 0.3692 44766TIP3 H199403 2.557 10.798 4.473 -1.0695 0.4540 0.7774 44766TIP3 H299404 2.682 10.756 4.547 -0.7268 -0.9289 -0.5299 44767TIP3 OH299405 7.345 11.858 11.078 0.1912 -0.4499 -0.4466 44767TIP3 H199406 7.296 11.864 10.996 -1.4110 0.1687 0.5091 44767TIP3 H299407 7.418 11.919 11.067 0.4105 -0.9160 -1.6713 44768TIP3 OH299408 11.061 11.417 0.373 0.2434 -0.4606 -0.4098 44768TIP3 H199409 10.996 11.391 0.439 -1.5230 -1.2231 -2.3581 44768TIP3 H299410 11.071 11.511 0.386 -0.0366 -0.5854 0.9205 44769TIP3 OH299411 5.799 1.326 9.844 -0.0851 0.3667 0.0318 44769TIP3 H199412 5.741 1.310 9.919 -0.4119 -0.8096 -0.4563 44769TIP3 H299413 5.876 1.272 9.862 -0.2227 -0.0265 -0.5335 44770TIP3 OH299414 1.615 1.655 9.157 -0.5692 0.8126 0.2331 44770TIP3 H199415 1.595 1.633 9.066 1.9462 0.0972 -0.2203 44770TIP3 H299416 1.537 1.628 9.206 -1.2944 -0.4121 -1.4988 44771TIP3 OH299417 3.903 7.567 1.707 -0.8913 -0.6043 0.5264 44771TIP3 H199418 3.975 7.513 1.675 -0.8907 1.4966 -3.7467 44771TIP3 H299419 3.943 7.625 1.772 1.2500 0.0007 -1.1947 44772TIP3 OH299420 10.634 11.239 2.770 -0.0633 0.2359 0.8633 44772TIP3 H199421 10.546 11.204 2.759 -0.8726 1.8164 1.8992 44772TIP3 H299422 10.666 11.251 2.681 -0.9285 -0.2622 0.4712 44773TIP3 OH299423 1.134 4.400 9.771 -0.4303 -0.1274 -0.1662 44773TIP3 H199424 1.042 4.374 9.780 -0.0360 -1.1740 1.2769 44773TIP3 H299425 1.177 4.321 9.738 0.3416 -0.4739 1.5992 44774TIP3 OH299426 11.668 5.101 0.502 -0.2321 -0.5828 -0.2358 44774TIP3 H199427 11.745 5.093 0.445 -0.9019 0.4065 -1.3282 44774TIP3 H299428 11.661 5.015 0.544 1.5901 -0.6189 0.0806 44775TIP3 OH299429 12.260 4.161 11.215 -0.7105 -0.4718 0.0643 44775TIP3 H199430 0.002 4.207 11.299 -0.0401 0.6308 -0.5386 44775TIP3 H299431 0.033 4.074 11.235 -1.8474 -0.7013 1.1951 44776TIP3 OH299432 7.504 6.229 13.050 -0.0328 0.3716 -0.2516 44776TIP3 H199433 7.440 6.300 13.047 2.3210 2.7480 1.1714 44776TIP3 H299434 7.470 6.169 13.117 -1.6276 0.5690 -0.8469 44777TIP3 OH299435 2.778 4.772 3.279 0.2158 -0.5560 -0.3053 44777TIP3 H199436 2.762 4.839 3.213 1.8124 1.4080 1.1552 44777TIP3 H299437 2.867 4.742 3.261 0.3841 -0.5457 0.4608 44778TIP3 OH299438 0.538 1.888 14.223 0.1789 -0.5889 -0.0992 44778TIP3 H199439 0.465 1.831 14.201 0.6332 -1.3493 0.3283 44778TIP3 H299440 0.594 1.887 14.145 0.5841 -1.3771 0.1876 44779TIP3 OH299441 1.931 5.026 10.016 0.3785 0.1472 -0.0798 44779TIP3 H199442 1.939 4.954 10.078 -0.8516 -1.1162 -1.3147 44779TIP3 H299443 1.899 5.100 10.068 -0.7465 -0.9149 0.7689 44780TIP3 OH299444 9.949 3.487 13.426 0.1824 -0.1479 0.1374 44780TIP3 H199445 9.912 3.533 13.502 -0.5758 -1.1316 0.3821 44780TIP3 H299446 10.034 3.456 13.457 1.2955 2.1257 -0.4305 44781TIP3 OH299447 0.574 12.191 2.117 -0.0473 0.3428 -0.4307 44781TIP3 H199448 0.483 12.220 2.110 -0.5663 -1.4794 -1.8282 44781TIP3 H299449 0.588 12.178 2.211 -1.9279 -1.3810 -0.3258 44782TIP3 OH299450 11.841 8.967 10.416 0.3171 -0.1080 -0.1005 44782TIP3 H199451 11.759 9.017 10.417 0.6839 0.4982 0.2932 44782TIP3 H299452 11.865 8.964 10.323 -1.8571 -3.2040 -0.7115 44783TIP3 OH299453 4.651 11.092 12.490 -0.0786 0.3370 0.2763 44783TIP3 H199454 4.665 11.060 12.401 -0.9527 1.8757 -0.4459 44783TIP3 H299455 4.664 11.014 12.545 -1.8900 -1.2318 -1.3499 44784TIP3 OH299456 12.151 10.718 10.603 -0.2244 -0.3909 0.4111 44784TIP3 H199457 12.176 10.744 10.692 -0.8293 0.9197 0.2267 44784TIP3 H299458 12.222 10.662 10.573 0.7351 0.3912 1.1637 44785TIP3 OH299459 3.764 10.563 3.446 -0.7632 -0.3668 0.5940 44785TIP3 H199460 3.747 10.643 3.396 -1.4678 0.0848 1.5432 44785TIP3 H299461 3.754 10.493 3.381 2.7961 0.3997 -1.0050 44786TIP3 OH299462 4.618 11.746 0.266 -0.0055 -0.0940 0.6021 44786TIP3 H199463 4.544 11.698 0.227 -0.6013 1.1657 0.1390 44786TIP3 H299464 4.641 11.811 0.200 0.5630 0.4924 1.3706 44787TIP3 OH299465 4.396 4.469 1.561 0.5703 -0.4131 0.1868 44787TIP3 H199466 4.369 4.498 1.474 0.3836 -0.5338 0.2039 44787TIP3 H299467 4.320 4.487 1.617 -0.0166 -2.0286 -0.0332 44788TIP3 OH299468 6.679 10.438 11.830 -0.6611 -0.1928 0.3568 44788TIP3 H199469 6.655 10.354 11.868 0.8536 -0.8204 0.0057 44788TIP3 H299470 6.745 10.473 11.890 -1.7418 1.0653 0.8444 44789TIP3 OH299471 3.209 2.195 1.817 -0.9692 0.2695 0.0591 44789TIP3 H199472 3.278 2.252 1.850 0.3735 -1.2979 0.0895 44789TIP3 H299473 3.256 2.123 1.775 -2.5817 -1.2944 0.8295 44790TIP3 OH299474 7.471 10.632 12.350 0.6443 -0.1866 -0.0863 44790TIP3 H199475 7.446 10.601 12.438 -2.1936 -2.9441 -1.6345 44790TIP3 H299476 7.408 10.701 12.330 1.8966 1.1234 0.3227 44791TIP3 OH299477 11.825 11.538 3.131 -0.2345 -0.6360 -0.2594 44791TIP3 H199478 11.769 11.525 3.207 0.2614 -1.5236 -0.0253 44791TIP3 H299479 11.913 11.544 3.167 -0.0217 -0.8214 -0.7449 44792TIP3 OH299480 5.578 10.739 12.506 -0.2752 -0.2854 0.0636 44792TIP3 H199481 5.667 10.775 12.510 -0.2734 -0.1110 -1.2304 44792TIP3 H299482 5.527 10.795 12.564 0.3756 -0.1461 0.5160 44793TIP3 OH299483 2.311 3.885 1.922 -0.6197 0.4020 -0.1984 44793TIP3 H199484 2.282 3.854 2.008 -0.3442 0.3560 -0.1227 44793TIP3 H299485 2.259 3.833 1.860 -0.5790 0.1972 -0.0637 44794TIP3 OH299486 3.776 2.201 12.351 -0.2877 -0.2981 0.1770 44794TIP3 H199487 3.851 2.141 12.348 -0.9086 -1.0592 -0.5065 44794TIP3 H299488 3.770 2.237 12.263 -0.0900 0.5839 0.5126 44795TIP3 OH299489 6.703 7.134 4.525 -0.3192 -0.6659 -0.2532 44795TIP3 H199490 6.702 7.198 4.596 -1.8504 -0.9459 0.0052 44795TIP3 H299491 6.635 7.164 4.465 0.4675 -0.8388 -1.2670 44796TIP3 OH299492 8.603 2.648 13.159 -1.0118 0.3305 0.5065 44796TIP3 H199493 8.618 2.597 13.238 -0.5868 -0.2346 0.0745 44796TIP3 H299494 8.634 2.592 13.088 -0.8753 1.0414 -0.0166 44797TIP3 OH299495 4.993 6.132 14.231 0.0066 -0.2966 0.9370 44797TIP3 H199496 5.076 6.171 14.203 -0.7306 0.1046 -0.8451 44797TIP3 H299497 4.961 6.087 14.153 -2.4477 1.3050 0.9187 44798TIP3 OH299498 9.266 0.856 2.211 -0.5191 0.0501 -0.0126 44798TIP3 H199499 9.238 0.772 2.247 -0.6391 0.1032 0.0184 44798TIP3 H299500 9.342 0.835 2.157 0.5908 0.1791 1.4428 44799TIP3 OH299501 11.756 7.218 5.513 0.0429 -0.1766 -0.0583 44799TIP3 H199502 11.814 7.156 5.468 1.0722 0.9732 -0.3621 44799TIP3 H299503 11.739 7.286 5.448 -1.5436 -0.3973 0.0847 44800TIP3 OH299504 10.579 4.538 4.400 0.1999 -0.6815 0.5395 44800TIP3 H199505 10.642 4.571 4.335 0.4008 -0.2291 0.9563 44800TIP3 H299506 10.537 4.617 4.434 -0.7180 -0.9955 0.1424 44801TIP3 OH299507 11.133 3.360 2.041 0.2503 -0.1348 0.3359 44801TIP3 H199508 11.222 3.348 2.073 0.7849 3.3292 0.5127 44801TIP3 H299509 11.121 3.455 2.037 -3.5394 -0.4474 0.5365 44802TIP3 OH299510 3.706 1.480 4.427 0.2140 0.7951 0.4835 44802TIP3 H199511 3.631 1.521 4.471 -1.3980 -0.3954 -1.0237 44802TIP3 H299512 3.782 1.520 4.468 -1.2142 1.4879 2.6600 44803TIP3 OH299513 5.884 12.166 1.088 0.2737 -0.2711 0.1886 44803TIP3 H199514 5.881 12.184 1.182 1.5009 -0.3905 0.2772 44803TIP3 H299515 5.950 12.097 1.079 -1.9682 -2.4865 -0.4680 44804TIP3 OH299516 0.810 0.751 12.752 -0.3246 -0.1857 -0.4212 44804TIP3 H199517 0.842 0.688 12.816 -1.2949 -0.7923 -0.5196 44804TIP3 H299518 0.731 0.711 12.715 -0.8738 1.0061 -0.6036 44805TIP3 OH299519 10.493 7.171 2.772 0.2649 0.2819 0.2045 44805TIP3 H199520 10.580 7.142 2.745 -0.0337 1.1690 -1.9251 44805TIP3 H299521 10.434 7.130 2.709 -1.0386 -1.3099 2.3571 44806TIP3 OH299522 2.496 9.183 9.619 -0.0785 -0.4320 -0.1918 44806TIP3 H199523 2.497 9.087 9.628 0.4791 -0.4867 -0.7787 44806TIP3 H299524 2.559 9.201 9.549 0.3131 0.4153 0.3702 44807TIP3 OH299525 5.093 9.217 11.127 0.3489 -0.7621 0.1119 44807TIP3 H199526 5.011 9.234 11.080 0.7875 1.3171 0.0208 44807TIP3 H299527 5.143 9.298 11.118 2.2055 -1.8112 0.6270 44808TIP3 OH299528 8.617 2.197 9.877 -0.2454 -0.2219 0.1225 44808TIP3 H199529 8.695 2.174 9.927 0.3727 -0.4046 -0.8964 44808TIP3 H299530 8.643 2.187 9.786 -1.2581 0.3926 -0.2505 44809TIP3 OH299531 8.210 2.528 2.383 -0.1293 -0.3180 -0.0292 44809TIP3 H199532 8.244 2.616 2.398 0.6056 -0.0646 -2.7991 44809TIP3 H299533 8.269 2.471 2.434 -0.9867 0.7444 2.2931 44810TIP3 OH299534 1.703 3.996 5.134 0.2899 0.7182 0.0783 44810TIP3 H199535 1.633 3.955 5.186 -0.1532 -1.3697 -1.9972 44810TIP3 H299536 1.783 3.974 5.182 -0.1232 -0.9586 0.0800 44811TIP3 OH299537 1.665 3.986 3.243 -0.1871 -0.4218 -0.3099 44811TIP3 H199538 1.703 4.003 3.329 1.5550 0.7949 -1.2614 44811TIP3 H299539 1.600 4.055 3.231 1.7435 1.3538 -1.1653 44812TIP3 OH299540 3.412 2.034 13.564 -0.4259 -0.1529 0.4660 44812TIP3 H199541 3.322 2.000 13.568 -0.8644 1.0084 3.3763 44812TIP3 H299542 3.467 1.957 13.577 -1.0759 -0.6663 0.2516 44813TIP3 OH299543 7.766 3.472 2.281 -0.4817 -0.0670 -0.0384 44813TIP3 H199544 7.743 3.525 2.358 0.9909 2.0666 -0.9622 44813TIP3 H299545 7.836 3.415 2.312 -0.1243 0.5451 0.3110 44814TIP3 OH299546 0.769 0.177 3.679 0.2020 -0.0907 0.0459 44814TIP3 H199547 0.690 0.201 3.727 0.2581 -0.0412 0.1144 44814TIP3 H299548 0.777 0.243 3.611 1.0721 0.8620 1.0355 44815TIP3 OH299549 9.524 1.794 9.568 -0.2854 -0.5053 0.0487 44815TIP3 H199550 9.580 1.789 9.491 -1.1982 1.8574 -0.8325 44815TIP3 H299551 9.563 1.731 9.630 2.4336 -0.0300 -1.0634 44816TIP3 OH299552 9.379 1.950 10.078 0.1414 -0.4386 0.4267 44816TIP3 H199553 9.460 1.923 10.121 1.6678 0.2245 -1.8045 44816TIP3 H299554 9.359 1.879 10.016 -0.9151 -0.5230 0.8396 44817TIP3 OH299555 0.695 3.075 11.978 0.4022 -0.4426 -0.5329 44817TIP3 H199556 0.623 3.109 12.031 1.8932 -0.0282 1.3252 44817TIP3 H299557 0.696 2.981 11.996 1.2113 -0.2314 0.6189 44818TIP3 OH299558 3.131 10.661 10.590 0.4813 0.0493 0.0835 44818TIP3 H199559 3.143 10.629 10.500 -0.3154 -0.0525 0.0109 44818TIP3 H299560 3.036 10.666 10.602 0.5827 1.1359 0.5424 44819TIP3 OH299561 1.151 11.037 3.539 0.6811 -0.0948 0.1992 44819TIP3 H199562 1.235 11.040 3.586 1.1369 -1.7125 -0.4274 44819TIP3 H299563 1.103 10.967 3.582 -0.0876 0.3817 0.1196 44820TIP3 OH299564 8.252 0.103 1.441 -0.1149 -0.1893 0.1660 44820TIP3 H199565 8.285 0.067 1.359 -1.6512 -2.5350 0.4608 44820TIP3 H299566 8.322 0.089 1.504 1.2803 2.1059 -0.7698 44821TIP3 OH299567 9.138 2.253 11.561 -0.6068 0.5767 -0.8117 44821TIP3 H199568 9.052 2.235 11.600 -0.6321 -0.3926 -1.2736 44821TIP3 H299569 9.146 2.187 11.492 -0.9402 2.7257 -3.0401 44822TIP3 OH299570 10.039 5.861 0.545 -0.2293 -0.6935 -0.5137 44822TIP3 H199571 10.034 5.774 0.585 0.0940 -0.0629 0.9883 44822TIP3 H299572 10.093 5.848 0.467 2.8399 -1.3075 1.4961 44823TIP3 OH299573 10.862 8.060 1.679 0.9100 -0.3121 -0.1930 44823TIP3 H199574 10.793 8.073 1.614 -0.6629 -2.4085 0.9253 44823TIP3 H299575 10.874 8.146 1.719 -0.0924 0.3906 -1.3267 44824TIP3 OH299576 0.537 6.038 2.654 0.0262 -0.2802 0.4259 44824TIP3 H199577 0.551 5.977 2.581 0.8519 -0.7996 0.9933 44824TIP3 H299578 0.443 6.033 2.672 -0.1573 -0.2696 -0.4882 44825TIP3 OH299579 5.773 1.594 2.851 0.3265 -0.4233 0.5682 44825TIP3 H199580 5.712 1.587 2.924 -0.4231 -1.0664 -0.1013 44825TIP3 H299581 5.732 1.544 2.780 1.5426 -0.7242 0.0478 44826TIP3 OH299582 6.207 11.088 10.254 -0.0862 -0.1329 -0.1825 44826TIP3 H199583 6.119 11.072 10.289 -0.8118 -0.9007 -2.1473 44826TIP3 H299584 6.193 11.154 10.186 1.2686 1.3919 0.9499 44827TIP3 OH299585 10.257 2.927 4.670 0.2968 -0.7609 0.4609 44827TIP3 H199586 10.295 2.880 4.596 0.0437 -0.6432 0.2551 44827TIP3 H299587 10.190 2.868 4.704 -0.5216 -0.2509 -0.2492 44828TIP3 OH299588 4.016 7.008 11.212 -0.0534 0.3852 -1.1262 44828TIP3 H199589 3.989 7.076 11.150 -3.4393 -1.6801 -2.2117 44828TIP3 H299590 3.954 6.937 11.197 2.0155 -2.1622 1.3644 44829TIP3 OH299591 9.157 1.942 1.045 0.3511 -1.1417 0.1544 44829TIP3 H199592 9.197 1.865 1.004 2.6415 0.9756 -1.9830 44829TIP3 H299593 9.226 1.977 1.101 0.4970 0.9430 -1.2339 44830TIP3 OH299594 3.883 4.044 4.243 0.4135 -0.0495 -0.0935 44830TIP3 H199595 3.847 3.982 4.307 -1.0242 -0.0094 -0.8161 44830TIP3 H299596 3.956 4.086 4.289 1.1434 -1.9288 0.5696 44831TIP3 OH299597 12.021 6.880 2.396 0.6435 0.3413 -0.6670 44831TIP3 H199598 12.105 6.913 2.363 1.7255 -1.3956 0.2011 44831TIP3 H299599 12.038 6.788 2.417 -1.4630 -0.0205 -0.3555 44832TIP3 OH299600 1.974 2.072 10.647 -0.2123 0.7682 0.0112 44832TIP3 H199601 1.895 2.033 10.685 0.8311 0.3238 1.8474 44832TIP3 H299602 1.977 2.037 10.558 -0.1252 -2.2586 1.0878 44833TIP3 OH299603 8.872 1.157 4.822 -0.7571 0.3514 -0.2891 44833TIP3 H199604 8.836 1.080 4.866 1.7026 -0.9690 -0.4214 44833TIP3 H299605 8.903 1.212 4.893 1.1249 -0.7100 -0.2344 44834TIP3 OH299606 0.884 1.026 12.443 0.2749 -0.0104 -0.0423 44834TIP3 H199607 0.805 1.064 12.405 0.1383 1.0137 1.1897 44834TIP3 H299608 0.896 1.073 12.526 0.2211 -2.5306 1.4805 44835TIP3 OH299609 1.241 10.532 9.053 0.1248 -0.2053 0.3207 44835TIP3 H199610 1.276 10.459 9.105 0.9746 -0.6303 -0.7953 44835TIP3 H299611 1.220 10.492 8.968 -1.7660 0.3554 0.4905 44836TIP3 OH299612 2.663 10.609 13.991 -0.9432 0.1220 0.4441 44836TIP3 H199613 2.679 10.607 14.085 -1.9987 0.2644 0.6402 44836TIP3 H299614 2.674 10.701 13.966 1.8101 -0.2514 -0.0647 44837TIP3 OH299615 4.842 11.724 12.869 0.0458 0.4034 0.7884 44837TIP3 H199616 4.808 11.635 12.882 2.4955 -0.5872 1.0428 44837TIP3 H299617 4.897 11.740 12.946 0.8193 1.5298 0.0295 44838TIP3 OH299618 7.656 10.742 1.458 0.1172 0.5004 -0.3312 44838TIP3 H199619 7.743 10.729 1.421 -0.7685 0.3383 -2.4661 44838TIP3 H299620 7.672 10.787 1.541 2.2558 -0.1720 -0.3167 44839TIP3 OH299621 1.377 9.222 4.086 0.4701 0.5600 -0.0959 44839TIP3 H199622 1.381 9.311 4.121 -0.1668 0.3427 0.5617 44839TIP3 H299623 1.425 9.168 4.149 1.0577 0.4701 -0.6154 44840TIP3 OH299624 3.488 4.077 2.261 0.5618 -0.0818 0.4577 44840TIP3 H199625 3.455 4.106 2.347 -0.1045 -0.3788 0.3120 44840TIP3 H299626 3.526 3.991 2.279 -2.8740 -1.9124 -0.1244 44841TIP3 OH299627 4.333 10.617 4.641 -0.3631 0.3807 -0.5997 44841TIP3 H199628 4.368 10.528 4.647 -0.6006 0.3511 0.8177 44841TIP3 H299629 4.257 10.609 4.583 0.9325 0.1287 -2.3443 44842TIP3 OH299630 9.991 7.174 2.060 0.4444 -0.5661 0.4971 44842TIP3 H199631 9.901 7.145 2.070 0.3802 -0.4063 0.3764 44842TIP3 H299632 10.038 7.130 2.131 0.0433 0.3270 1.3341 44843TIP3 OH299633 0.816 11.055 0.597 0.1664 -0.4409 0.1737 44843TIP3 H199634 0.764 11.129 0.628 1.2417 0.5846 -0.3726 44843TIP3 H299635 0.897 11.059 0.648 0.5606 -0.7599 -0.4151 44844TIP3 OH299636 10.347 9.155 1.356 0.1239 -0.6382 0.5211 44844TIP3 H199637 10.254 9.177 1.355 -0.3461 -2.4403 -1.0279 44844TIP3 H299638 10.360 9.112 1.441 -1.5358 -4.1586 -0.8047 44845TIP3 OH299639 3.676 12.161 4.632 0.4058 0.0384 0.2418 44845TIP3 H199640 3.672 12.256 4.622 -0.0038 0.1194 1.1268 44845TIP3 H299641 3.769 12.141 4.638 0.5465 0.2736 -0.9007 44846TIP3 OH299642 2.226 7.788 12.415 0.7858 0.4473 0.1495 44846TIP3 H199643 2.229 7.733 12.493 0.0574 0.9881 0.5655 44846TIP3 H299644 2.305 7.763 12.366 -0.4068 -2.2831 -0.5920 44847TIP3 OH299645 5.591 8.470 12.647 -0.0268 -0.5738 -0.2123 44847TIP3 H199646 5.612 8.538 12.584 -0.4458 -0.1093 0.1410 44847TIP3 H299647 5.672 8.455 12.696 -0.1135 0.1719 0.1740 44848TIP3 OH299648 7.413 3.940 9.346 0.1556 -0.0491 0.0023 44848TIP3 H199649 7.474 3.919 9.275 0.9136 1.6083 0.1160 44848TIP3 H299650 7.338 3.979 9.302 2.0204 4.2357 0.1377 44849TIP3 OH299651 2.795 8.458 9.653 0.0734 0.2604 0.1352 44849TIP3 H199652 2.762 8.547 9.650 0.8521 0.5693 0.4839 44849TIP3 H299653 2.844 8.447 9.572 -0.4857 -0.0482 -0.1717 44850TIP3 OH299654 8.816 2.068 10.227 0.5879 -0.3572 -0.0351 44850TIP3 H199655 8.893 2.092 10.278 -0.8885 0.3616 1.9995 44850TIP3 H299656 8.783 1.989 10.269 -1.0954 0.6753 0.7205 44851TIP3 OH299657 5.576 2.093 5.961 -0.4068 -0.8706 1.2962 44851TIP3 H199658 5.589 2.012 5.911 -0.2855 0.5225 -1.1052 44851TIP3 H299659 5.481 2.096 5.977 -0.7084 -0.6109 -0.3187 44852TIP3 OH299660 4.391 8.901 9.207 0.6854 0.0459 0.0493 44852TIP3 H199661 4.300 8.903 9.238 0.6977 0.9252 0.0399 44852TIP3 H299662 4.435 8.840 9.266 0.3095 0.3766 0.6805 44853TIP3 OH299663 2.132 0.529 1.022 -0.2081 0.9182 -0.0143 44853TIP3 H199664 2.138 0.440 0.987 -0.5773 0.4823 0.9755 44853TIP3 H299665 2.217 0.568 1.005 0.1401 0.1847 0.0085 44854TIP3 OH299666 0.251 2.738 10.382 -0.7718 -0.5216 0.4409 44854TIP3 H199667 0.245 2.764 10.290 -0.1114 1.1059 0.8299 44854TIP3 H299668 0.262 2.642 10.379 -0.1372 -0.4325 -1.1964 44855TIP3 OH299669 8.567 6.430 14.123 -0.4749 0.1619 -0.2483 44855TIP3 H199670 8.658 6.446 14.097 -0.6357 1.4664 -0.0985 44855TIP3 H299671 8.524 6.515 14.111 -1.5524 -0.3113 0.1688 44856TIP3 OH299672 2.901 2.550 9.326 0.2480 0.2666 -0.6872 44856TIP3 H199673 2.990 2.516 9.320 0.7085 1.2316 0.3669 44856TIP3 H299674 2.907 2.638 9.288 -0.0866 0.6150 0.0561 44857TIP3 OH299675 12.047 10.986 9.556 0.3142 0.7375 -0.5949 44857TIP3 H199676 11.964 10.954 9.521 0.0576 1.3493 -0.5553 44857TIP3 H299677 12.023 11.052 9.621 0.8401 1.1819 -0.8422 44858TIP3 OH299678 9.424 0.935 11.350 -0.5241 -0.7319 -0.0146 44858TIP3 H199679 9.386 0.847 11.354 -1.9687 -0.1396 -0.2630 44858TIP3 H299680 9.350 0.993 11.331 1.0231 -0.0538 -6.5084 44859TIP3 OH299681 2.964 7.136 13.302 -0.0886 0.3064 -0.1095 44859TIP3 H199682 2.899 7.204 13.289 -0.1570 0.2604 -0.0109 44859TIP3 H299683 2.955 7.079 13.225 -1.7457 -0.9914 0.9811 44860TIP3 OH299684 0.546 6.806 10.579 -0.5077 -0.1465 -0.5217 44860TIP3 H199685 0.479 6.771 10.520 0.9624 0.2315 -2.5315 44860TIP3 H299686 0.592 6.871 10.526 0.0843 1.1599 1.4925 44861TIP3 OH299687 3.048 12.099 10.178 0.2355 0.2540 0.0046 44861TIP3 H199688 3.107 12.095 10.103 0.6089 0.4824 0.2808 44861TIP3 H299689 3.105 12.122 10.252 -0.1825 0.3742 0.2934 44862TIP3 OH299690 8.944 5.039 2.797 0.5100 -0.7040 -0.1223 44862TIP3 H199691 8.961 5.113 2.738 0.1278 -2.1022 -2.0604 44862TIP3 H299692 9.015 5.044 2.862 1.2538 0.5812 -0.9816 44863TIP3 OH299693 3.366 4.459 12.410 -0.4075 -0.1736 -0.1411 44863TIP3 H199694 3.410 4.473 12.326 -0.9409 1.0405 -0.2274 44863TIP3 H299695 3.435 4.426 12.468 0.3574 0.6128 -0.5879 44864TIP3 OH299696 11.325 7.511 1.543 -0.0221 -0.4195 -0.2327 44864TIP3 H199697 11.238 7.497 1.505 0.3114 -1.5340 -0.6317 44864TIP3 H299698 11.364 7.423 1.545 1.7137 0.2590 -1.5841 44865TIP3 OH299699 11.089 10.077 2.390 -0.2999 0.1797 0.1123 44865TIP3 H199700 11.025 10.044 2.327 0.6718 -1.4231 -0.0802 44865TIP3 H299701 11.117 10.000 2.439 0.5468 1.0592 1.0569 44866TIP3 OH299702 9.926 1.679 12.800 -0.0130 0.1407 -0.0458 44866TIP3 H199703 9.885 1.710 12.719 -0.4729 -0.8691 -0.2228 44866TIP3 H299704 9.853 1.647 12.853 0.5039 -2.0458 -0.5217 44867TIP3 OH299705 9.491 9.725 11.504 0.2426 0.2998 0.0644 44867TIP3 H199706 9.556 9.694 11.567 0.6244 0.1021 -0.4176 44867TIP3 H299707 9.416 9.667 11.516 0.8174 -0.5889 -0.5859 44868TIP3 OH299708 10.401 5.816 9.561 0.4475 -0.4684 0.2434 44868TIP3 H199709 10.335 5.747 9.568 0.2554 -0.2006 1.3137 44868TIP3 H299710 10.373 5.868 9.486 0.3404 -1.2923 -0.2926 44869TIP3 OH299711 8.123 11.794 1.295 0.0201 0.1712 -0.3673 44869TIP3 H199712 8.145 11.757 1.380 -1.7554 -2.2547 -0.8180 44869TIP3 H299713 8.169 11.738 1.232 -0.6474 0.3641 -1.0426 44870TIP3 OH299714 7.151 10.305 3.956 -0.5027 -0.1054 0.2020 44870TIP3 H199715 7.179 10.383 3.907 -1.5455 -0.5785 -1.2136 44870TIP3 H299716 7.088 10.262 3.898 1.0147 -2.7173 0.3757 44871TIP3 OH299717 5.685 8.929 3.716 -0.3168 -0.2251 -0.3638 44871TIP3 H199718 5.718 8.895 3.799 -2.6710 0.1117 0.7979 44871TIP3 H299719 5.607 8.980 3.740 -2.0043 -1.4000 -2.8900 44872TIP3 OH299720 7.737 7.425 9.804 -0.3190 -0.5671 -0.0501 44872TIP3 H199721 7.706 7.448 9.716 2.0599 -0.7831 -1.0495 44872TIP3 H299722 7.685 7.350 9.829 -0.5203 -1.0088 -1.6635 44873TIP3 OH299723 2.765 11.429 13.838 -0.2988 -0.1519 0.5852 44873TIP3 H199724 2.855 11.439 13.806 -0.5810 -0.8333 -0.4754 44873TIP3 H299725 2.721 11.511 13.813 -0.5293 -0.6964 -0.8832 44874TIP3 OH299726 6.066 7.342 10.836 0.6237 -0.7536 0.5183 44874TIP3 H199727 5.984 7.294 10.850 0.2351 0.0437 1.0559 44874TIP3 H299728 6.048 7.430 10.868 1.8325 -0.6850 1.0681 44875TIP3 OH299729 6.139 0.098 1.510 -0.5427 -0.1489 -0.1252 44875TIP3 H199730 6.052 0.130 1.533 -0.9166 -0.7857 -0.6184 44875TIP3 H299731 6.123 0.018 1.460 0.3604 -1.6457 1.8174 44876TIP3 OH299732 10.412 12.061 2.764 -0.5159 0.4806 -0.1121 44876TIP3 H199733 10.333 12.111 2.786 -1.5351 -1.2218 0.2380 44876TIP3 H299734 10.436 12.093 2.676 -1.9376 0.6256 -0.4741 44877TIP3 OH299735 8.998 2.519 4.139 0.2136 -0.1051 -0.1475 44877TIP3 H199736 9.049 2.519 4.058 -0.8325 -0.1218 -0.8078 44877TIP3 H299737 8.994 2.428 4.166 1.0220 -0.0428 0.2383 44878TIP3 OH299738 10.603 0.531 10.472 0.0616 0.3291 -0.0753 44878TIP3 H199739 10.560 0.465 10.417 0.9502 -0.0574 -0.3181 44878TIP3 H299740 10.648 0.588 10.410 -0.3759 0.9453 0.1592 44879TIP3 OH299741 3.536 9.929 10.964 -0.2989 0.5855 -0.3026 44879TIP3 H199742 3.614 9.876 10.947 0.0244 0.6917 0.7654 44879TIP3 H299743 3.569 10.007 11.008 -1.0643 0.3439 0.7418 44880TIP3 OH299744 8.846 4.780 13.961 -0.6872 0.0240 -0.5267 44880TIP3 H199745 8.918 4.720 13.940 0.1214 1.0230 -0.7115 44880TIP3 H299746 8.769 4.724 13.967 0.2950 -1.2515 0.8402 44881TIP3 OH299747 7.944 8.586 13.770 -0.0015 -0.9358 -0.0190 44881TIP3 H199748 8.010 8.568 13.703 0.2698 -0.0789 0.0118 44881TIP3 H299749 7.991 8.636 13.837 -0.8198 0.2435 -0.3007 44882TIP3 OH299750 6.540 5.343 3.738 -0.3072 0.2175 -0.1362 44882TIP3 H199751 6.609 5.396 3.698 0.1013 -1.2206 -1.4489 44882TIP3 H299752 6.466 5.352 3.679 -1.7116 2.6050 1.8054 44883TIP3 OH299753 2.918 5.132 10.912 -0.0231 -0.1582 -0.6503 44883TIP3 H199754 2.857 5.080 10.860 -0.4190 -3.7388 2.8659 44883TIP3 H299755 2.863 5.195 10.959 -0.2811 -0.0139 -1.1418 44884TIP3 OH299756 10.426 10.659 13.171 0.8732 0.3460 -0.0090 44884TIP3 H199757 10.482 10.690 13.241 2.0348 -0.7185 -0.4401 44884TIP3 H299758 10.484 10.650 13.095 -0.0945 0.2441 -0.7622 44885TIP3 OH299759 11.559 11.580 3.057 0.1474 0.1038 0.3246 44885TIP3 H199760 11.649 11.556 3.036 0.2503 -0.7762 1.6041 44885TIP3 H299761 11.567 11.659 3.110 0.1072 0.5086 -0.2743 44886TIP3 OH299762 10.181 3.306 1.712 -0.0397 -0.7983 0.3382 44886TIP3 H199763 10.132 3.247 1.769 1.2381 -2.3335 -0.0662 44886TIP3 H299764 10.178 3.390 1.757 -1.1483 -1.3749 1.4104 44887TIP3 OH299765 6.946 4.767 12.317 -0.0406 -0.2100 -0.0202 44887TIP3 H199766 6.974 4.680 12.347 -1.7822 -0.5348 0.7783 44887TIP3 H299767 7.025 4.820 12.321 0.4751 -1.0444 2.1901 44888TIP3 OH299768 0.932 10.482 2.361 -0.5559 -0.0129 0.1407 44888TIP3 H199769 0.929 10.530 2.278 -0.6664 -0.2821 -0.0124 44888TIP3 H299770 1.003 10.524 2.410 -0.8768 0.5340 0.1528 44889TIP3 OH299771 4.434 5.578 0.203 0.4752 -0.1385 0.2965 44889TIP3 H199772 4.499 5.648 0.191 0.2632 0.0487 0.2490 44889TIP3 H299773 4.432 5.564 0.298 1.6473 -1.1468 0.2022 44890TIP3 OH299774 3.684 0.376 0.611 0.0002 -0.4201 -0.0571 44890TIP3 H199775 3.594 0.391 0.582 -0.5291 -2.3317 0.4335 44890TIP3 H299776 3.684 0.400 0.704 0.4815 1.2576 -0.4679 44891TIP3 OH299777 6.603 4.481 11.965 0.6526 0.1947 0.3317 44891TIP3 H199778 6.562 4.539 12.029 0.0329 0.8183 -0.6201 44891TIP3 H299779 6.659 4.538 11.913 -0.9200 0.2037 -1.4270 44892TIP3 OH299780 3.046 11.332 1.129 0.2242 -0.0233 -0.3229 44892TIP3 H199781 2.952 11.313 1.121 0.3069 -0.7476 0.3085 44892TIP3 H299782 3.051 11.428 1.134 -0.2635 0.1877 -2.8885 44893TIP3 OH299783 12.194 7.840 0.757 0.4867 0.8391 0.0555 44893TIP3 H199784 12.119 7.781 0.750 1.3743 -0.1525 -2.4328 44893TIP3 H299785 0.008 7.785 0.733 1.6485 2.4211 -0.0535 44894TIP3 OH299786 0.414 2.272 12.961 0.3238 -0.3166 -0.3016 44894TIP3 H199787 0.353 2.342 12.984 -0.2362 -0.2896 -1.7387 44894TIP3 H299788 0.387 2.244 12.873 1.4989 -1.2777 -0.3927 44895TIP3 OH299789 4.066 8.708 0.031 0.0918 -0.2604 0.4579 44895TIP3 H199790 4.047 8.751 0.115 -2.3329 -1.1211 0.4324 44895TIP3 H299791 4.104 8.624 0.056 3.0452 0.9503 0.5306 44896TIP3 OH299792 0.854 6.217 3.576 -0.5404 0.2834 0.2525 44896TIP3 H199793 0.920 6.159 3.538 -0.7701 0.8806 -1.1328 44896TIP3 H299794 0.903 6.295 3.603 -0.8311 1.5777 -2.5690 44897TIP3 OH299795 0.801 7.596 2.702 0.3227 0.4952 0.7313 44897TIP3 H199796 0.828 7.671 2.650 -0.8541 0.7403 0.4551 44897TIP3 H299797 0.770 7.532 2.638 0.0893 0.2879 1.0435 44898TIP3 OH299798 6.775 7.227 2.022 -0.8557 0.5550 0.2864 44898TIP3 H199799 6.690 7.269 2.008 -1.0501 0.5355 1.3602 44898TIP3 H299800 6.754 7.140 2.056 -0.4138 0.2802 -0.1302 44899TIP3 OH299801 11.591 4.129 12.986 -0.3032 0.0227 0.1143 44899TIP3 H199802 11.521 4.176 12.941 -1.6588 -0.6960 1.3953 44899TIP3 H299803 11.652 4.104 12.916 0.2749 3.1826 -0.7034 44900TIP3 OH299804 4.988 8.373 2.674 0.6059 -0.9780 -0.1591 44900TIP3 H199805 5.044 8.367 2.596 0.7873 -2.1068 0.0503 44900TIP3 H299806 5.040 8.333 2.744 -1.1201 -3.8334 -0.3460 44901TIP3 OH299807 3.585 0.094 9.701 0.0489 0.1703 -0.1099 44901TIP3 H199808 3.641 0.020 9.726 -0.8469 -0.6095 -0.3466 44901TIP3 H299809 3.633 0.172 9.730 1.3383 -0.4605 -0.4885 44902TIP3 OH299810 7.027 2.145 10.575 -0.2505 0.2468 -0.0641 44902TIP3 H199811 7.025 2.073 10.639 2.5887 -1.3383 -1.5492 44902TIP3 H299812 7.043 2.223 10.628 1.7458 -0.9704 1.2657 44903TIP3 OH299813 9.725 6.651 3.770 0.2123 -0.0065 0.5145 44903TIP3 H199814 9.791 6.647 3.700 0.1199 0.8192 0.3656 44903TIP3 H299815 9.658 6.710 3.736 -0.5254 -0.6897 0.7456 44904TIP3 OH299816 8.059 4.194 11.172 0.3196 -0.6876 -0.8113 44904TIP3 H199817 7.998 4.135 11.127 0.2413 -1.5075 0.3149 44904TIP3 H299818 8.117 4.136 11.221 -0.3665 0.1627 1.1193 44905TIP3 OH299819 0.192 1.133 1.045 0.3040 -0.1922 -0.0693 44905TIP3 H199820 0.106 1.158 1.011 -0.0402 -1.0096 0.1870 44905TIP3 H299821 0.243 1.214 1.042 -0.2901 0.1719 -0.7677 44906TIP3 OH299822 7.210 0.644 12.244 0.3284 -0.4688 0.2398 44906TIP3 H199823 7.200 0.565 12.191 2.5241 -0.0219 -0.9742 44906TIP3 H299824 7.137 0.700 12.219 -0.0556 -1.2624 -0.4553 44907TIP3 OH299825 7.683 10.575 11.611 0.4889 0.2735 -0.1640 44907TIP3 H199826 7.616 10.589 11.544 -0.3265 -1.0225 0.3488 44907TIP3 H299827 7.744 10.649 11.600 1.1972 -0.6391 -3.2755 44908TIP3 OH299828 2.960 2.848 2.885 -0.6384 -0.5012 0.0068 44908TIP3 H199829 3.055 2.844 2.871 -0.5690 0.3032 0.1539 44908TIP3 H299830 2.950 2.840 2.980 -0.5514 1.3126 0.2160 44909TIP3 OH299831 4.896 2.280 12.134 0.1415 0.0249 -0.5384 44909TIP3 H199832 4.838 2.210 12.166 0.4215 -0.9117 -1.9659 44909TIP3 H299833 4.915 2.255 12.044 1.9115 0.8738 -0.4392 44910TIP3 OH299834 6.619 3.841 4.905 0.2090 -0.4307 0.5737 44910TIP3 H199835 6.691 3.802 4.855 0.3545 0.7416 -0.1728 44910TIP3 H299836 6.637 3.816 4.996 0.4912 -1.7577 0.1689 44911TIP3 OH299837 7.181 6.293 1.649 -0.5197 0.0219 0.6025 44911TIP3 H199838 7.168 6.213 1.599 0.6677 -0.4503 1.0159 44911TIP3 H299839 7.216 6.355 1.585 -2.7406 0.6910 -0.0493 44912TIP3 OH299840 4.554 8.314 0.609 -0.6634 0.5477 0.0051 44912TIP3 H199841 4.600 8.236 0.637 1.4664 0.9072 -2.1632 44912TIP3 H299842 4.605 8.387 0.646 -1.1620 0.9325 -0.0539 44913TIP3 OH299843 9.618 11.252 8.608 0.2630 0.1708 -0.2856 44913TIP3 H199844 9.542 11.299 8.574 0.7692 1.4021 0.2277 44913TIP3 H299845 9.595 11.233 8.699 0.2303 -0.2258 -0.3753 44914TIP3 OH299846 12.096 4.090 11.024 0.3893 0.1190 -0.1688 44914TIP3 H199847 12.169 4.120 11.078 -0.1456 1.9632 -0.3902 44914TIP3 H299848 12.048 4.029 11.080 -0.5201 2.4640 1.7750 44915TIP3 OH299849 7.784 0.650 4.045 -0.1136 -1.1019 0.0486 44915TIP3 H199850 7.833 0.594 3.985 0.0452 -1.3809 0.4336 44915TIP3 H299851 7.774 0.597 4.124 -0.3723 -0.7608 0.2460 44916TIP3 OH299852 2.495 7.738 4.294 -0.0550 0.0689 0.5516 44916TIP3 H199853 2.547 7.718 4.216 -0.1529 1.2501 0.1633 44916TIP3 H299854 2.419 7.679 4.288 1.9783 -2.9902 2.0446 44917TIP3 OH299855 0.340 8.035 2.154 0.5098 0.6618 -0.3302 44917TIP3 H199856 0.361 8.092 2.228 -0.1886 1.6275 -0.8526 44917TIP3 H299857 0.423 7.996 2.129 0.4424 -1.5787 2.4684 44918TIP3 OH299858 6.309 5.347 10.921 0.8053 0.0753 0.4499 44918TIP3 H199859 6.361 5.329 10.842 0.1044 -2.4514 0.4950 44918TIP3 H299860 6.371 5.388 10.981 1.3676 2.0482 -1.3532 44919TIP3 OH299861 0.977 4.436 13.542 -0.5742 0.1880 -0.3830 44919TIP3 H199862 0.913 4.386 13.592 -0.6240 -0.9612 -1.5403 44919TIP3 H299863 0.940 4.442 13.454 0.7685 -0.2750 -1.0089 44920TIP3 OH299864 6.697 11.114 4.034 -0.1522 0.2235 -0.1706 44920TIP3 H199865 6.766 11.078 4.090 -1.4265 -0.3934 1.0644 44920TIP3 H299866 6.676 11.044 3.973 -0.5370 -0.0452 0.2651 44921TIP3 OH299867 5.804 9.887 4.612 0.7031 -0.0531 -0.2201 44921TIP3 H199868 5.787 9.809 4.559 -0.2847 0.0801 -0.1190 44921TIP3 H299869 5.768 9.867 4.698 -0.5582 0.8896 -0.4871 44922TIP3 OH299870 7.536 1.683 4.117 0.0156 0.2068 0.1526 44922TIP3 H199871 7.466 1.641 4.067 -0.8878 0.0408 1.5325 44922TIP3 H299872 7.616 1.640 4.086 -0.5137 0.0677 -1.0919 44923TIP3 OH299873 10.388 10.366 3.337 -0.3012 0.7482 0.3303 44923TIP3 H199874 10.330 10.409 3.274 0.4025 0.1803 -0.7243 44923TIP3 H299875 10.467 10.347 3.288 -0.4904 -1.5405 0.8040 44924TIP3 OH299876 4.132 9.788 0.868 -0.1909 0.0248 0.1969 44924TIP3 H199877 4.041 9.758 0.868 -0.1274 -0.2156 -0.8828 44924TIP3 H299878 4.178 9.725 0.925 -0.4168 -0.8138 -0.5191 44925TIP3 OH299879 12.146 5.887 10.633 -0.3517 -0.4678 0.3603 44925TIP3 H199880 12.214 5.830 10.668 -0.2200 0.8226 2.4113 44925TIP3 H299881 12.078 5.827 10.601 -0.0581 -1.7878 2.0804 44926TIP3 OH299882 10.055 8.447 9.471 -0.1434 0.2160 0.2154 44926TIP3 H199883 10.003 8.370 9.450 1.1313 -0.7066 0.3676 44926TIP3 H299884 9.990 8.517 9.479 -1.6776 -1.3404 2.7752 44927TIP3 OH299885 9.546 6.905 4.490 0.0112 -0.0977 -0.2668 44927TIP3 H199886 9.520 6.989 4.453 2.1646 0.0777 -1.6007 44927TIP3 H299887 9.533 6.915 4.584 1.0159 2.0751 -0.2890 44928TIP3 OH299888 7.172 10.848 4.069 0.1295 0.1627 -0.1479 44928TIP3 H199889 7.197 10.867 4.160 -1.1666 1.1679 0.0372 44928TIP3 H299890 7.222 10.771 4.046 0.8520 0.1679 1.2713 44929TIP3 OH299891 10.201 5.997 11.595 0.4999 0.6640 0.2019 44929TIP3 H199892 10.158 5.934 11.536 0.5229 0.7403 0.1019 44929TIP3 H299893 10.138 6.069 11.602 -0.5190 -0.3369 2.1025 44930TIP3 OH299894 5.744 3.899 9.507 -0.3418 0.1337 -0.0513 44930TIP3 H199895 5.721 3.847 9.429 0.1052 -1.8519 1.0773 44930TIP3 H299896 5.735 3.838 9.580 3.0937 0.7432 1.0626 44931TIP3 OH299897 11.008 8.698 11.166 0.5678 -0.2262 0.0595 44931TIP3 H199898 10.993 8.703 11.260 1.9037 -1.3429 0.3722 44931TIP3 H299899 10.921 8.691 11.128 0.0654 -1.8936 1.3899 44932TIP3 OH299900 9.273 5.300 12.869 0.1652 0.2545 0.1851 44932TIP3 H199901 9.233 5.243 12.934 1.4357 -0.8331 0.0348 44932TIP3 H299902 9.199 5.328 12.814 -1.0182 1.5855 2.3168 44933TIP3 OH299903 9.554 3.244 1.920 -0.2737 -0.0990 0.4403 44933TIP3 H199904 9.568 3.286 1.836 -2.1286 2.6333 1.3481 44933TIP3 H299905 9.640 3.245 1.963 0.8112 -1.9964 -1.4781 44934TIP3 OH299906 10.269 1.940 11.469 0.3965 0.8814 -0.4503 44934TIP3 H199907 10.285 1.980 11.384 0.5365 0.4645 -0.6229 44934TIP3 H299908 10.305 1.852 11.461 1.8606 1.3676 0.5748 44935TIP3 OH299909 0.222 8.530 2.786 -0.1187 -0.1560 -0.3961 44935TIP3 H199910 0.134 8.557 2.762 -0.8262 -2.6782 -0.9210 44935TIP3 H299911 0.212 8.487 2.872 0.3276 -1.5675 -1.0116 44936TIP3 OH299912 12.167 8.689 13.088 0.3081 -0.0629 -0.1225 44936TIP3 H199913 12.099 8.750 13.058 0.0505 -0.7730 -1.0307 44936TIP3 H299914 12.240 8.746 13.112 0.6689 0.5841 -2.4552 44937TIP3 OH299915 1.702 7.123 13.909 0.4924 0.3597 -0.2582 44937TIP3 H199916 1.745 7.196 13.955 -2.1583 0.2170 2.8082 44937TIP3 H299917 1.730 7.045 13.956 -1.1147 0.0399 0.2186 44938TIP3 OH299918 12.001 3.491 10.414 0.1156 -0.1466 -0.3532 44938TIP3 H199919 11.908 3.506 10.430 -0.1177 0.0159 -1.6857 44938TIP3 H299920 12.016 3.400 10.438 -0.5196 -0.3319 -0.6479 44939TIP3 OH299921 7.079 9.094 3.797 0.0015 0.1238 0.2192 44939TIP3 H199922 7.006 9.054 3.844 0.7242 2.1705 3.3771 44939TIP3 H299923 7.135 9.020 3.772 -0.8543 -1.1423 1.8736 44940TIP3 OH299924 7.825 11.734 13.095 0.1722 -0.5037 -0.1598 44940TIP3 H199925 7.899 11.693 13.140 0.1401 -0.8760 -0.4409 44940TIP3 H299926 7.805 11.811 13.148 -0.1916 -1.2007 0.7626 44941TIP3 OH299927 7.848 4.599 9.817 0.3144 0.5282 0.6464 44941TIP3 H199928 7.839 4.601 9.722 -0.4595 1.5690 0.7286 44941TIP3 H299929 7.831 4.507 9.840 -0.0246 0.3739 -0.1738 44942TIP3 OH299930 2.695 3.069 4.742 0.2521 -0.0963 -0.1700 44942TIP3 H199931 2.708 3.142 4.802 0.1080 -0.8458 0.7949 44942TIP3 H299932 2.600 3.059 4.736 0.2798 -0.5778 0.1653 44943TIP3 OH299933 10.201 8.496 10.107 0.7015 -0.2688 0.0893 44943TIP3 H199934 10.168 8.422 10.158 0.2041 -0.1096 0.0067 44943TIP3 H299935 10.147 8.570 10.135 0.4747 -0.1633 -0.6061 44944TIP3 OH299936 1.663 8.353 4.338 0.0691 -0.1625 0.2264 44944TIP3 H199937 1.661 8.296 4.415 -0.8859 0.3811 0.6091 44944TIP3 H299938 1.748 8.398 4.345 0.6833 -1.2631 0.1023 44945TIP3 OH299939 4.016 0.884 10.458 0.1377 -0.0349 0.0909 44945TIP3 H199940 3.964 0.859 10.382 1.5119 0.1915 -0.9736 44945TIP3 H299941 4.106 0.864 10.432 0.5155 -1.5140 2.2985 44946TIP3 OH299942 7.480 8.232 11.489 -0.2859 0.2364 0.2370 44946TIP3 H199943 7.539 8.236 11.564 0.5082 2.5449 -0.4394 44946TIP3 H299944 7.502 8.309 11.437 -2.5124 0.0458 -1.0984 44947TIP3 OH299945 8.873 2.361 11.275 -0.3454 0.0822 -0.4595 44947TIP3 H199946 8.819 2.344 11.352 -3.1144 -0.9408 -2.4837 44947TIP3 H299947 8.840 2.444 11.240 -1.6958 -1.2383 -2.5037 44948TIP3 OH299948 10.869 4.167 13.806 -0.0748 0.0021 0.4387 44948TIP3 H199949 10.955 4.174 13.847 0.5770 -0.3206 -0.8075 44948TIP3 H299950 10.887 4.131 13.719 -1.7424 -3.1825 1.2340 44949TIP3 OH299951 2.444 7.464 12.226 0.2867 -0.2079 0.1418 44949TIP3 H199952 2.400 7.435 12.306 -0.6944 0.6823 -0.0443 44949TIP3 H299953 2.478 7.385 12.187 -2.7908 -1.2567 -0.6744 44950TIP3 OH299954 1.250 10.651 1.619 0.1966 0.0231 0.2082 44950TIP3 H199955 1.342 10.675 1.608 0.0157 -0.2528 -2.7492 44950TIP3 H299956 1.231 10.597 1.542 -2.3971 -0.0451 0.8360 44951TIP3 OH299957 1.643 1.440 11.018 -0.4114 -0.6571 0.4279 44951TIP3 H199958 1.604 1.525 10.999 -0.5962 -0.3446 2.0076 44951TIP3 H299959 1.734 1.460 11.040 -0.5415 -0.8104 1.1297 44952TIP3 OH299960 3.256 0.896 4.684 -0.0161 0.3504 0.0326 44952TIP3 H199961 3.313 0.826 4.713 -0.6928 -0.0663 0.3836 44952TIP3 H299962 3.251 0.956 4.758 1.5684 1.4420 -0.7042 44953TIP3 OH299963 0.484 11.355 12.251 0.8371 0.1912 0.0053 44953TIP3 H199964 0.511 11.399 12.331 0.3583 -0.6549 0.6507 44953TIP3 H299965 0.392 11.378 12.239 0.9854 0.5544 -0.4698 44954TIP3 OH299966 6.642 5.733 11.776 -0.1678 -0.4432 0.0570 44954TIP3 H199967 6.658 5.736 11.682 0.2486 1.4056 0.1532 44954TIP3 H299968 6.552 5.761 11.786 0.0034 0.0375 0.2570 44955TIP3 OH299969 7.741 9.758 0.547 1.3522 -0.0819 0.7023 44955TIP3 H199970 7.757 9.840 0.594 0.2514 0.5765 -0.0301 44955TIP3 H299971 7.669 9.717 0.595 1.0576 -0.0044 0.3302 44956TIP3 OH299972 5.021 5.508 0.506 -0.0704 0.3592 0.1730 44956TIP3 H199973 4.965 5.471 0.438 1.4299 -1.5000 -0.1230 44956TIP3 H299974 5.039 5.434 0.565 0.8496 1.2902 1.0943 44957TIP3 OH299975 11.371 1.189 5.165 -0.4826 0.2948 -0.1255 44957TIP3 H199976 11.318 1.143 5.100 -1.5349 -0.6217 1.3074 44957TIP3 H299977 11.461 1.160 5.147 -1.0652 -2.2323 0.5468 44958TIP3 OH299978 2.355 0.832 4.107 0.2499 -0.0900 0.1592 44958TIP3 H199979 2.394 0.810 4.022 1.2942 -0.3332 0.6862 44958TIP3 H299980 2.324 0.748 4.141 -0.4345 0.0528 -0.1115 44959TIP3 OH299981 9.307 2.593 13.614 0.0601 0.1544 0.2014 44959TIP3 H199982 9.376 2.571 13.677 -0.7076 -2.2769 0.3104 44959TIP3 H299983 9.239 2.635 13.667 -0.3931 -1.4711 0.9751 44960TIP3 OH299984 11.180 8.254 13.842 -0.0106 -0.0016 -0.0653 44960TIP3 H199985 11.137 8.184 13.891 1.0654 -1.1013 -0.6303 44960TIP3 H299986 11.111 8.316 13.823 -0.9757 -0.8411 0.5713 44961TIP3 OH299987 10.061 11.621 9.257 0.8617 0.1295 0.5278 44961TIP3 H199988 10.113 11.595 9.180 1.3372 -0.0467 0.9063 44961TIP3 H299989 9.970 11.619 9.226 1.1549 2.3465 -0.7236 44962TIP3 OH299990 10.180 5.374 2.113 0.7550 -0.0150 -0.5585 44962TIP3 H199991 10.167 5.355 2.020 -1.3754 1.4435 -0.6103 44962TIP3 H299992 10.093 5.396 2.146 1.9120 2.6365 1.0254 44963TIP3 OH299993 7.440 0.362 2.650 -0.0493 0.0583 0.2587 44963TIP3 H199994 7.494 0.437 2.627 0.2276 -0.0753 0.4658 44963TIP3 H299995 7.470 0.337 2.738 -1.1541 0.6277 0.8222 44964TIP3 OH299996 6.847 10.288 12.698 0.1005 -0.4248 0.2318 44964TIP3 H199997 6.773 10.345 12.678 0.7859 0.4599 0.1357 44964TIP3 H299998 6.820 10.201 12.668 0.2111 0.3970 -2.5406 44965TIP3 OH299999 8.445 2.186 0.951 -0.4806 -0.7554 -0.8035 44965TIP3 H1 0 8.356 2.207 0.921 -0.3928 -0.2877 -0.7490 44965TIP3 H2 1 8.480 2.128 0.883 -0.0317 0.8447 -2.0110 44966TIP3 OH2 2 2.232 9.891 3.811 0.1733 0.0795 0.6134 44966TIP3 H1 3 2.318 9.931 3.794 -0.6997 1.8601 0.1626 44966TIP3 H2 4 2.241 9.851 3.897 1.5340 0.0076 0.4617 44967TIP3 OH2 5 6.665 6.376 3.130 -0.3472 0.1460 -0.1675 44967TIP3 H1 6 6.651 6.284 3.110 -0.6267 0.4791 -1.5919 44967TIP3 H2 7 6.599 6.423 3.079 -0.3752 1.1271 0.7272 44968TIP3 OH2 8 8.363 10.243 2.690 0.1281 -0.1083 0.7431 44968TIP3 H1 9 8.386 10.204 2.774 -0.5247 0.7165 1.3273 44968TIP3 H2 10 8.280 10.203 2.666 0.3485 -0.3961 0.4432 44969TIP3 OH2 11 5.320 10.829 11.005 -0.2008 0.2524 0.3116 44969TIP3 H1 12 5.273 10.748 11.022 1.1449 -0.6126 0.1096 44969TIP3 H2 13 5.406 10.815 11.045 0.6704 0.8711 -1.2601 44970TIP3 OH2 14 4.635 3.643 11.409 0.3765 -0.3700 -0.3040 44970TIP3 H1 15 4.590 3.560 11.427 -0.5348 0.3927 1.1280 44970TIP3 H2 16 4.571 3.696 11.361 0.7186 -0.2414 -0.6260 44971TIP3 OH2 17 9.515 3.993 4.248 0.0089 0.2315 -0.2946 44971TIP3 H1 18 9.455 3.919 4.241 1.1620 -0.6873 -0.8056 44971TIP3 H2 19 9.569 3.989 4.169 0.6349 1.1383 0.0607 44972TIP3 OH2 20 11.251 3.367 13.242 0.1450 -0.3083 0.6186 44972TIP3 H1 21 11.158 3.382 13.258 -0.0932 0.3114 -1.1042 44972TIP3 H2 22 11.259 3.367 13.147 1.9996 0.1573 0.7362 44973TIP3 OH2 23 7.224 1.875 2.541 -0.6425 0.0040 1.3228 44973TIP3 H1 24 7.275 1.952 2.514 -0.9675 0.2904 1.5026 44973TIP3 H2 25 7.286 1.820 2.588 -0.5277 0.4215 1.6728 44974TIP3 OH2 26 4.811 2.292 9.753 -0.4591 -0.2190 0.7856 44974TIP3 H1 27 4.770 2.294 9.840 -0.2884 0.8829 0.8524 44974TIP3 H2 28 4.848 2.380 9.742 0.0078 -0.5258 -0.1717 44975TIP3 OH2 29 3.830 12.070 14.055 -0.4382 0.5784 -0.2538 44975TIP3 H1 30 3.792 12.061 14.143 1.4659 -0.0498 0.5592 44975TIP3 H2 31 3.826 11.982 14.018 0.0537 0.5415 -0.2247 44976TIP3 OH2 32 3.921 4.384 10.474 -0.1777 0.0001 0.1804 44976TIP3 H1 33 3.925 4.289 10.462 -0.8756 -0.0919 0.6321 44976TIP3 H2 34 3.843 4.399 10.528 -1.0690 0.9544 -1.2889 44977TIP3 OH2 35 0.323 4.407 13.643 -0.4594 -0.0104 0.2518 44977TIP3 H1 36 0.295 4.322 13.607 0.0277 0.1585 -0.5428 44977TIP3 H2 37 0.396 4.386 13.701 -0.7014 -0.1958 0.4903 44978TIP3 OH2 38 10.101 9.995 11.207 -0.2064 -0.0015 0.4894 44978TIP3 H1 39 10.134 9.970 11.120 -0.3414 -0.3583 0.5360 44978TIP3 H2 40 10.045 10.071 11.190 0.3556 0.3888 0.3674 44979TIP3 OH2 41 5.395 9.097 11.901 0.0866 0.4337 -0.3143 44979TIP3 H1 42 5.299 9.100 11.907 0.1144 -0.1282 0.7380 44979TIP3 H2 43 5.414 9.114 11.809 -0.9982 1.0616 -0.4415 44980TIP3 OH2 44 1.488 10.670 3.607 0.1309 -0.2843 -0.2328 44980TIP3 H1 45 1.468 10.719 3.687 0.8709 1.3161 -0.9706 44980TIP3 H2 46 1.466 10.579 3.628 0.3950 0.0712 1.8118 44981TIP3 OH2 47 4.406 5.912 2.664 -0.3356 0.2671 -0.0630 44981TIP3 H1 48 4.424 5.819 2.678 0.5301 0.3263 -0.7343 44981TIP3 H2 49 4.350 5.937 2.738 -0.6764 -0.8115 0.0569 44982TIP3 OH2 50 0.400 0.895 1.685 0.3927 -0.0359 0.3905 44982TIP3 H1 51 0.413 0.802 1.703 -0.8478 -0.2715 0.1766 44982TIP3 H2 52 0.307 0.902 1.661 0.7960 1.0289 -1.0113 44983TIP3 OH2 53 8.295 12.045 3.563 -0.7692 0.0271 0.3411 44983TIP3 H1 54 8.334 11.975 3.615 -3.5226 -0.2667 2.2108 44983TIP3 H2 55 8.346 12.122 3.585 0.4902 -0.8127 0.4918 44984TIP3 OH2 56 6.756 6.007 1.992 0.1733 0.1827 -0.2314 44984TIP3 H1 57 6.782 5.951 1.919 -0.3124 -1.2401 0.6693 44984TIP3 H2 58 6.685 5.961 2.035 -0.4750 1.6509 0.3516 44985TIP3 OH2 59 10.714 10.466 3.477 -0.0319 0.4338 0.0668 44985TIP3 H1 60 10.801 10.427 3.465 0.1181 1.2944 -1.9390 44985TIP3 H2 61 10.731 10.559 3.493 -0.5685 0.6853 -0.7308 44986TIP3 OH2 62 11.620 0.262 2.053 0.1532 0.1067 0.0279 44986TIP3 H1 63 11.710 0.230 2.039 0.1573 0.0560 0.1694 44986TIP3 H2 64 11.630 0.330 2.120 0.1364 0.3590 -0.2226 44987TIP3 OH2 65 5.310 0.384 9.380 -0.5763 -0.1314 -0.4419 44987TIP3 H1 66 5.353 0.331 9.313 1.1848 0.3359 0.2584 44987TIP3 H2 67 5.348 0.472 9.368 0.4832 -0.2478 1.7290 44988TIP3 OH2 68 0.765 4.158 0.103 -0.1269 -0.1401 -0.0313 44988TIP3 H1 69 0.855 4.188 0.091 0.5979 -0.9904 2.6161 44988TIP3 H2 70 0.711 4.235 0.087 1.1682 0.7377 -0.3154 44989TIP3 OH2 71 1.016 10.157 11.675 0.0064 0.9285 0.0469 44989TIP3 H1 72 0.993 10.207 11.753 1.5266 0.9106 0.5317 44989TIP3 H2 73 0.933 10.145 11.629 -0.9683 0.7714 1.7563 44990TIP3 OH2 74 11.555 6.380 11.754 0.1833 -0.2858 0.1102 44990TIP3 H1 75 11.523 6.290 11.757 1.0008 -0.5660 1.8551 44990TIP3 H2 76 11.651 6.371 11.757 0.2711 0.6222 0.3588 44991TIP3 OH2 77 1.555 8.904 4.395 -0.1124 -0.3060 0.2435 44991TIP3 H1 78 1.546 8.994 4.365 2.5258 0.3341 1.0460 44991TIP3 H2 79 1.500 8.899 4.473 0.5656 0.9904 0.8407 44992TIP3 OH2 80 7.551 4.913 3.132 -0.5186 0.3900 0.0178 44992TIP3 H1 81 7.607 4.976 3.176 -0.4423 -0.6483 1.4999 44992TIP3 H2 82 7.609 4.864 3.074 -0.3359 0.7769 -0.1284 44993TIP3 OH2 83 3.740 3.030 9.179 0.0705 0.2816 -0.1420 44993TIP3 H1 84 3.798 2.954 9.173 -0.4358 -0.2570 1.2868 44993TIP3 H2 85 3.793 3.098 9.221 0.8556 1.1163 -2.3569 44994TIP3 OH2 86 0.615 5.236 2.169 0.2165 -0.6161 -0.3318 44994TIP3 H1 87 0.551 5.307 2.166 1.0035 0.1990 1.1210 44994TIP3 H2 88 0.657 5.237 2.082 -2.7855 -2.2624 -1.9483 44995TIP3 OH2 89 3.068 5.173 10.185 0.0288 0.1269 0.2661 44995TIP3 H1 90 3.101 5.224 10.259 1.6571 -0.4387 -0.0493 44995TIP3 H2 91 2.985 5.216 10.163 0.0793 1.0198 1.6623 44996TIP3 OH2 92 5.974 0.926 3.465 -0.2982 -0.3194 -0.0530 44996TIP3 H1 93 5.996 0.912 3.557 1.0719 -1.3013 -0.4988 44996TIP3 H2 94 6.033 0.995 3.436 -1.1695 0.4371 -0.0432 44997TIP3 OH2 95 9.154 6.501 0.133 -0.0653 -0.0865 -0.1673 44997TIP3 H1 96 9.242 6.504 0.172 -0.8105 -0.2222 1.6252 44997TIP3 H2 97 9.141 6.409 0.112 0.4987 0.0464 -1.1397 44998TIP3 OH2 98 6.969 9.827 0.325 0.5824 -0.0239 0.5263 44998TIP3 H1 99 6.965 9.739 0.288 1.0291 0.3277 -0.3904 44998TIP3 H2 100 6.909 9.825 0.399 -0.4566 -0.7219 -0.3070 44999TIP3 OH2 101 5.783 1.779 9.912 -0.3983 0.5361 0.6934 44999TIP3 H1 102 5.706 1.730 9.884 -0.7203 1.5357 -0.2688 44999TIP3 H2 103 5.781 1.859 9.859 1.4573 0.4526 0.4266 45000TIP3 OH2 104 1.119 6.653 4.355 -0.4454 0.3916 0.4512 45000TIP3 H1 105 1.149 6.568 4.384 -1.7318 0.2460 1.4325 45000TIP3 H2 106 1.193 6.712 4.369 0.3519 -0.4977 0.0159 45001TIP3 OH2 107 3.311 1.597 9.088 -0.4479 0.2848 -0.0849 45001TIP3 H1 108 3.392 1.584 9.138 0.2703 -0.0946 -1.2891 45001TIP3 H2 109 3.319 1.538 9.013 -3.5969 -2.7024 1.6815 45002TIP3 OH2 110 2.506 4.383 13.053 -0.7019 0.4340 -0.1771 45002TIP3 H1 111 2.570 4.453 13.041 -0.8261 0.8551 1.3482 45002TIP3 H2 112 2.490 4.349 12.965 2.5162 -0.5108 -0.5334 45003TIP3 OH2 113 10.311 3.218 11.095 -0.3229 -0.3489 0.1621 45003TIP3 H1 114 10.267 3.282 11.150 1.7986 -0.5797 2.2987 45003TIP3 H2 115 10.327 3.264 11.012 -0.3193 1.3002 1.0409 45004TIP3 OH2 116 9.788 7.074 9.812 0.5017 0.2546 -0.0945 45004TIP3 H1 117 9.748 7.122 9.884 1.0929 -0.2264 0.5639 45004TIP3 H2 118 9.825 6.996 9.852 1.5240 0.3622 -0.7827 45005TIP3 OH2 119 2.963 10.341 14.111 -0.3282 -0.0828 -0.5889 45005TIP3 H1 120 2.874 10.344 14.145 -0.7575 -1.5448 -1.4685 45005TIP3 H2 121 2.953 10.336 14.016 0.7153 0.3954 -0.7443 45006TIP3 OH2 122 11.241 4.270 11.576 0.4908 0.2365 -0.0607 45006TIP3 H1 123 11.266 4.350 11.532 1.4877 0.6734 1.2291 45006TIP3 H2 124 11.296 4.267 11.655 -1.7955 -0.0279 1.6388 45007TIP3 OH2 125 9.280 5.170 10.371 -0.0909 0.1725 0.1176 45007TIP3 H1 126 9.359 5.182 10.319 -1.4123 -0.9548 -2.3138 45007TIP3 H2 127 9.297 5.090 10.422 0.0575 -0.5305 -1.0070 45008TIP3 OH2 128 1.199 8.122 5.069 0.5369 -0.0880 0.1696 45008TIP3 H1 129 1.190 8.033 5.105 1.5557 -0.8539 -1.3503 45008TIP3 H2 130 1.290 8.125 5.038 0.9049 1.9494 1.3056 45009TIP3 OH2 131 11.032 10.010 10.054 -0.2790 -0.1863 0.0510 45009TIP3 H1 132 11.101 10.076 10.054 0.5028 -0.9848 1.3063 45009TIP3 H2 133 10.960 10.051 10.102 -0.9347 0.8364 -1.6802 45010TIP3 OH2 134 1.887 11.460 0.517 0.0274 0.2924 0.1525 45010TIP3 H1 135 1.906 11.523 0.587 0.3449 -1.3448 1.6062 45010TIP3 H2 136 1.796 11.436 0.530 0.1791 -0.2611 0.2334 45011TIP3 OH2 137 7.296 9.947 4.723 0.3637 -0.3313 -0.3755 45011TIP3 H1 138 7.319 9.995 4.803 1.1754 -1.5603 0.1442 45011TIP3 H2 139 7.373 9.956 4.667 0.0442 -0.0174 -0.7716 45012TIP3 OH2 140 9.125 5.367 2.233 0.3641 0.4654 0.0406 45012TIP3 H1 141 9.070 5.439 2.265 -1.9330 -1.7607 1.5059 45012TIP3 H2 142 9.212 5.387 2.267 -0.8979 0.8818 3.4909 45013TIP3 OH2 143 6.366 2.768 12.089 -0.1046 -0.2691 -0.0703 45013TIP3 H1 144 6.457 2.795 12.073 -0.2816 2.2801 2.5017 45013TIP3 H2 145 6.320 2.790 12.008 1.2355 -0.0708 -0.8082 45014TIP3 OH2 146 11.130 4.864 5.101 0.0109 -0.3805 -0.7382 45014TIP3 H1 147 11.096 4.795 5.157 1.8398 -1.9188 -1.4193 45014TIP3 H2 148 11.064 4.934 5.106 -1.3662 -1.7116 0.8247 45015TIP3 OH2 149 6.773 6.620 11.243 0.9348 -0.1395 0.2598 45015TIP3 H1 150 6.703 6.654 11.298 -0.9829 -0.1682 -2.0641 45015TIP3 H2 151 6.852 6.633 11.296 -0.5549 1.4744 2.2608 45016TIP3 OH2 152 9.816 5.454 0.695 0.1644 0.0092 -0.2970 45016TIP3 H1 153 9.766 5.439 0.614 -0.0806 -0.5791 -0.0390 45016TIP3 H2 154 9.781 5.390 0.757 -0.3139 1.0867 0.5794 45017TIP3 OH2 155 5.707 2.451 11.990 0.6182 -0.3085 0.1921 45017TIP3 H1 156 5.775 2.385 12.007 -0.2470 -0.9558 1.2589 45017TIP3 H2 157 5.625 2.405 12.006 -0.0290 0.8871 0.4169 45018TIP3 OH2 158 3.340 1.926 2.156 0.2755 0.0142 0.0820 45018TIP3 H1 159 3.388 1.993 2.107 0.1523 0.1231 0.1099 45018TIP3 H2 160 3.407 1.861 2.178 0.3922 0.1169 0.0358 45019TIP3 OH2 161 6.326 0.850 9.367 -0.6006 -0.3768 -0.1444 45019TIP3 H1 162 6.356 0.926 9.317 -1.2204 -1.3693 -2.1149 45019TIP3 H2 163 6.397 0.787 9.362 -0.5440 -0.3711 0.5040 45020TIP3 OH2 164 0.804 3.017 13.122 -0.0085 -0.6703 0.1777 45020TIP3 H1 165 0.737 2.983 13.180 0.2595 1.4399 1.8742 45020TIP3 H2 166 0.875 3.044 13.180 1.9520 -1.9760 -1.4817 45021TIP3 OH2 167 6.203 9.365 10.131 -0.0569 0.1293 -0.3072 45021TIP3 H1 168 6.222 9.422 10.205 -0.1670 1.7767 -1.4949 45021TIP3 H2 169 6.260 9.397 10.061 -0.1413 -1.2187 -1.0267 45022TIP3 OH2 170 6.226 0.407 10.828 -0.5781 0.0990 -0.0683 45022TIP3 H1 171 6.256 0.410 10.737 -0.7396 -0.0563 -0.1273 45022TIP3 H2 172 6.193 0.496 10.845 -0.5762 0.1199 -0.1713 45023TIP3 OH2 173 11.734 8.930 13.679 0.0943 -0.5440 0.0196 45023TIP3 H1 174 11.738 9.017 13.639 -1.6590 -1.2673 -1.9298 45023TIP3 H2 175 11.822 8.916 13.715 1.1426 1.0980 -1.6966 45024TIP3 OH2 176 2.689 2.556 9.509 0.3519 0.0077 0.5766 45024TIP3 H1 177 2.641 2.577 9.429 1.0788 0.2926 0.2014 45024TIP3 H2 178 2.781 2.564 9.484 0.7029 -2.7060 0.6434 45025TIP3 OH2 179 0.949 3.843 2.117 0.1170 0.5429 0.0665 45025TIP3 H1 180 1.003 3.918 2.091 -0.6941 1.1038 -0.0586 45025TIP3 H2 181 0.863 3.881 2.135 -0.7921 -0.5615 -1.6171 45026TIP3 OH2 182 0.371 2.748 12.169 -0.5336 0.6367 0.2583 45026TIP3 H1 183 0.453 2.718 12.209 -1.3043 -0.2747 1.2244 45026TIP3 H2 184 0.391 2.835 12.135 0.3936 1.1256 1.9396 45027TIP3 OH2 185 3.211 0.098 10.047 0.0441 0.3651 0.2243 45027TIP3 H1 186 3.171 0.144 10.121 0.7105 1.7201 -0.2069 45027TIP3 H2 187 3.274 0.038 10.086 -1.1015 -0.4781 0.8269 45028TIP3 OH2 188 1.996 0.156 10.328 0.1578 -0.0326 0.1776 45028TIP3 H1 189 2.039 0.071 10.341 -2.9177 -1.5692 1.3266 45028TIP3 H2 190 1.997 0.196 10.415 -0.4510 0.0174 0.1686 45029TIP3 OH2 191 4.748 1.984 5.469 -0.2917 1.0295 -0.2526 45029TIP3 H1 192 4.719 2.000 5.559 -0.5110 -0.4474 -0.0274 45029TIP3 H2 193 4.773 2.070 5.436 0.7432 1.4793 1.5593 45030TIP3 OH2 194 12.029 8.271 12.621 0.5662 0.5117 -0.3886 45030TIP3 H1 195 12.121 8.266 12.596 0.9372 -0.2406 1.0067 45030TIP3 H2 196 12.030 8.305 12.711 -0.4312 -0.5611 0.0591 45031TIP3 OH2 197 3.234 0.004 1.025 -0.0530 0.0396 0.1639 45031TIP3 H1 198 3.245 12.229 1.113 -1.2988 -0.7302 0.0280 45031TIP3 H2 199 3.271 12.198 0.967 -0.2366 0.0504 0.0352 45032TIP3 OH2 200 6.933 5.446 10.447 0.7640 0.1157 0.7357 45032TIP3 H1 201 6.905 5.424 10.536 0.2030 -2.1843 0.0627 45032TIP3 H2 202 6.911 5.369 10.395 -1.0382 2.2264 -1.9036 45033TIP3 OH2 203 7.255 1.073 9.080 -0.0870 0.5330 -0.0085 45033TIP3 H1 204 7.180 1.082 9.021 -1.5120 -0.8569 1.4869 45033TIP3 H2 205 7.332 1.090 9.025 -1.4633 1.5066 -1.7015 45034TIP3 OH2 206 2.492 5.046 13.562 -0.2610 0.1100 -0.3876 45034TIP3 H1 207 2.509 5.027 13.470 -0.4188 -0.1698 -0.3621 45034TIP3 H2 208 2.423 5.113 13.560 -1.3596 -0.9863 -0.4710 45035TIP3 OH2 209 9.675 11.309 11.594 -0.4649 -0.9233 0.3098 45035TIP3 H1 210 9.758 11.319 11.641 0.1395 -0.5452 -0.8285 45035TIP3 H2 211 9.672 11.217 11.570 0.9338 -0.4551 -1.9625 45036TIP3 OH2 212 7.484 8.964 2.773 0.4792 0.4840 -0.5322 45036TIP3 H1 213 7.509 8.957 2.681 -0.0958 -1.1744 -0.5999 45036TIP3 H2 214 7.567 8.975 2.820 0.7257 2.1039 -1.2739 45037TIP3 OH2 215 9.808 11.940 11.383 0.4375 0.3672 0.1315 45037TIP3 H1 216 9.727 11.983 11.408 -1.0313 -1.9295 -0.3261 45037TIP3 H2 217 9.845 11.996 11.314 -1.0858 1.1525 -0.0866 45038TIP3 OH2 218 9.991 6.213 4.742 0.2922 0.4751 -0.0175 45038TIP3 H1 219 9.971 6.132 4.694 0.4877 -0.2983 1.1530 45038TIP3 H2 220 9.907 6.241 4.778 -0.0412 1.6306 -1.6393 45039TIP3 OH2 221 0.163 2.455 2.651 0.4839 -0.1914 0.0067 45039TIP3 H1 222 0.131 2.531 2.603 1.7085 -0.5315 -1.4424 45039TIP3 H2 223 0.257 2.452 2.631 0.5584 -1.7640 0.4679 45040TIP3 OH2 224 11.137 1.454 3.743 0.0746 0.4856 -0.6575 45040TIP3 H1 225 11.229 1.462 3.715 -0.6815 1.0135 -3.2732 45040TIP3 H2 226 11.096 1.533 3.708 -1.2355 0.7233 1.2969 45041TIP3 OH2 227 7.597 4.811 1.146 -0.0822 0.2558 -0.3355 45041TIP3 H1 228 7.521 4.754 1.133 0.5212 -0.7416 0.3639 45041TIP3 H2 229 7.569 4.874 1.212 0.2371 -1.2407 1.3049 45042TIP3 OH2 230 8.985 9.327 2.262 0.1608 -0.5801 -0.6230 45042TIP3 H1 231 9.058 9.358 2.209 0.7832 -0.2724 0.3807 45042TIP3 H2 232 8.918 9.303 2.199 0.9702 -0.4635 -1.5484 45043TIP3 OH2 233 11.039 5.062 10.261 0.2999 -0.2526 0.4962 45043TIP3 H1 234 11.026 5.157 10.271 -0.4292 -0.1918 -0.8515 45043TIP3 H2 235 11.133 5.054 10.241 0.0336 0.3930 -1.2436 45044TIP3 OH2 236 11.743 10.111 10.959 -0.3213 0.0378 0.0735 45044TIP3 H1 237 11.824 10.120 11.009 -0.7662 -1.9208 1.2552 45044TIP3 H2 238 11.676 10.151 11.014 -0.4553 -0.0748 -0.0054 45045TIP3 OH2 239 4.652 0.868 3.165 -0.3872 -0.2458 -0.4177 45045TIP3 H1 240 4.738 0.852 3.204 -0.8726 0.1695 0.8903 45045TIP3 H2 241 4.664 0.851 3.071 1.6958 1.9454 -0.6486 45046TIP3 OH2 242 1.670 9.598 3.855 -0.7210 0.1007 0.2369 45046TIP3 H1 243 1.724 9.577 3.779 -1.0263 1.4178 -0.3574 45046TIP3 H2 244 1.670 9.517 3.907 -0.9590 -1.0053 -1.4109 45047TIP3 OH2 245 8.343 1.902 3.092 -0.2335 -0.1475 0.0127 45047TIP3 H1 246 8.399 1.956 3.037 -0.3682 0.0349 0.0521 45047TIP3 H2 247 8.392 1.892 3.174 0.8424 -2.0371 -0.8124 45048TIP3 OH2 248 11.129 6.042 0.205 -0.1602 -0.0095 -1.0307 45048TIP3 H1 249 11.219 6.014 0.223 -0.2128 0.5986 0.3303 45048TIP3 H2 250 11.133 6.138 0.213 -0.8184 0.0689 -1.5645 45049TIP3 OH2 251 0.057 5.011 13.583 0.8867 0.3253 -0.1438 45049TIP3 H1 252 0.080 4.920 13.567 -3.1944 -0.8516 -0.4734 45049TIP3 H2 253 0.077 5.026 13.675 1.9418 -0.7348 -0.1790 45050TIP3 OH2 254 8.830 0.003 2.221 -0.0657 0.2527 0.7589 45050TIP3 H1 255 8.884 0.045 2.288 1.5587 -2.4983 1.3112 45050TIP3 H2 256 8.770 12.207 2.270 -0.2983 -0.2164 -0.0558 45051TIP3 OH2 257 2.806 5.442 3.867 0.5957 -0.4677 -0.2685 45051TIP3 H1 258 2.736 5.437 3.932 1.2242 0.8919 0.5762 45051TIP3 H2 259 2.871 5.377 3.896 -0.1758 -1.5517 -0.9133 45052TIP3 OH2 260 5.110 9.201 5.382 0.6181 0.3981 0.2484 45052TIP3 H1 261 5.096 9.296 5.390 1.8660 0.6146 0.0324 45052TIP3 H2 262 5.202 9.188 5.405 0.3062 -0.8488 0.8879 45053TIP3 OH2 263 4.247 9.795 12.787 0.0207 -0.5744 0.1236 45053TIP3 H1 264 4.287 9.815 12.703 -1.6423 -0.1026 -0.6115 45053TIP3 H2 265 4.318 9.803 12.851 0.9839 0.5951 -1.0429 45054TIP3 OH2 266 4.599 3.682 2.277 -0.2822 0.2417 0.1315 45054TIP3 H1 267 4.653 3.757 2.304 0.5664 -0.7558 1.3019 45054TIP3 H2 268 4.528 3.721 2.226 -0.7517 2.0122 2.0361 45055TIP3 OH2 269 8.379 3.966 3.295 0.1436 0.1456 -0.0731 45055TIP3 H1 270 8.409 3.927 3.377 -0.1043 -0.3927 -0.2284 45055TIP3 H2 271 8.458 3.976 3.243 0.6541 2.6221 1.0668 45056TIP3 OH2 272 7.158 7.200 13.014 0.0358 0.1868 -0.7997 45056TIP3 H1 273 7.132 7.108 13.022 2.8697 -0.6023 0.4140 45056TIP3 H2 274 7.134 7.223 12.924 -1.5099 -1.4326 -0.8741 45057TIP3 OH2 275 4.003 4.532 0.040 0.0391 0.0203 -0.3360 45057TIP3 H1 276 4.097 4.548 0.033 0.4398 -1.7290 0.4415 45057TIP3 H2 277 3.997 4.439 0.064 -1.9486 -0.3363 -2.0087 45058TIP3 OH2 278 2.792 7.501 12.373 0.2150 0.5112 0.1838 45058TIP3 H1 279 2.869 7.522 12.426 -0.3844 -0.7592 1.6244 45058TIP3 H2 280 2.728 7.568 12.396 -0.2838 -0.4236 1.6716 45059TIP3 OH2 281 0.169 10.465 1.563 -0.0658 -0.0758 0.7583 45059TIP3 H1 282 0.081 10.430 1.579 -0.6614 -0.7425 -2.9265 45059TIP3 H2 283 0.228 10.392 1.577 -0.5034 -0.5778 0.0402 45060TIP3 OH2 284 11.430 0.618 3.311 -0.3369 0.6281 -0.6754 45060TIP3 H1 285 11.469 0.635 3.225 2.2074 -1.2190 0.0086 45060TIP3 H2 286 11.452 0.695 3.363 3.0430 -0.4924 -0.2007 45061TIP3 OH2 287 8.240 5.485 9.474 0.5484 0.1740 0.6209 45061TIP3 H1 288 8.317 5.482 9.417 0.8681 -0.5559 1.0851 45061TIP3 H2 289 8.233 5.577 9.500 1.6340 0.1296 1.0806 45062TIP3 OH2 290 2.686 2.388 0.887 0.2734 -0.0143 -0.1013 45062TIP3 H1 291 2.594 2.390 0.915 -0.2610 -2.0300 -1.4833 45062TIP3 H2 292 2.736 2.404 0.967 -1.2617 0.8150 0.7381 45063TIP3 OH2 293 3.544 3.362 0.605 0.2660 -0.2963 -0.2073 45063TIP3 H1 294 3.630 3.395 0.627 0.9236 -1.3510 -1.0792 45063TIP3 H2 295 3.507 3.428 0.546 1.2121 -0.6604 -1.2436 45064TIP3 OH2 296 11.560 1.744 0.822 -0.8209 -0.1572 0.0471 45064TIP3 H1 297 11.644 1.697 0.824 0.0570 1.1680 -1.9126 45064TIP3 H2 298 11.579 1.829 0.861 -1.6496 -0.3609 0.9242 45065TIP3 OH2 299 6.173 12.228 5.127 0.1079 -0.1597 0.6232 45065TIP3 H1 300 6.081 12.205 5.115 0.2749 -0.3777 -0.2944 45065TIP3 H2 301 6.213 12.148 5.161 -0.1887 0.1846 1.8327 45066TIP3 OH2 302 10.440 4.546 10.985 -0.3218 0.1145 0.2349 45066TIP3 H1 303 10.452 4.594 10.903 -1.1029 -0.4261 -0.2057 45066TIP3 H2 304 10.346 4.542 10.998 -0.2962 -1.4750 0.1462 45067TIP3 OH2 305 10.932 9.299 12.248 -0.5418 0.3559 -0.0095 45067TIP3 H1 306 10.857 9.240 12.246 0.2964 -0.7099 -1.0654 45067TIP3 H2 307 10.990 9.261 12.314 -0.3094 0.3925 -0.1940 45068TIP3 OH2 308 2.318 3.675 13.238 -0.1932 0.7914 -0.2066 45068TIP3 H1 309 2.328 3.632 13.153 -0.3775 0.2953 0.0161 45068TIP3 H2 310 2.325 3.768 13.219 3.4239 0.6629 -0.3161 45069TIP3 OH2 311 5.746 5.500 10.106 -0.1692 -0.4012 0.2620 45069TIP3 H1 312 5.839 5.514 10.126 -0.4638 1.4211 0.5491 45069TIP3 H2 313 5.705 5.584 10.125 -1.5264 -0.4667 -2.0387 45070TIP3 OH2 314 7.492 3.672 9.407 0.6832 -0.1465 -0.2709 45070TIP3 H1 315 7.501 3.595 9.351 0.5175 -0.8077 0.6094 45070TIP3 H2 316 7.432 3.729 9.358 0.3096 -0.8434 -0.6435 45071TIP3 OH2 317 1.768 9.431 11.863 0.1879 -0.2977 0.0859 45071TIP3 H1 318 1.845 9.456 11.813 -0.3088 0.9046 -0.1265 45071TIP3 H2 319 1.801 9.414 11.951 1.0019 -2.0190 -0.5202 45072TIP3 OH2 320 4.998 11.710 2.877 0.2402 -1.0009 -0.7789 45072TIP3 H1 321 4.935 11.715 2.949 -0.1549 0.3866 -1.1985 45072TIP3 H2 322 5.039 11.624 2.887 -0.6687 -1.3209 0.3770 45073TIP3 OH2 323 6.623 2.859 1.519 0.5465 -0.2453 -0.4551 45073TIP3 H1 324 6.623 2.841 1.613 0.5921 -1.3158 -0.6507 45073TIP3 H2 325 6.532 2.880 1.498 -0.0708 -2.8087 -0.6602 45074TIP3 OH2 326 0.888 0.663 10.513 0.3541 0.0081 -0.2222 45074TIP3 H1 327 0.983 0.665 10.505 0.3405 1.5601 -0.1311 45074TIP3 H2 328 0.856 0.643 10.425 0.7428 -0.3122 -0.2939 45075TIP3 OH2 329 0.682 10.144 9.954 -0.0515 -0.1354 -0.3121 45075TIP3 H1 330 0.732 10.064 9.936 1.4382 0.9373 -1.2215 45075TIP3 H2 331 0.624 10.153 9.878 -0.0562 -0.2231 -0.3194 45076TIP3 OH2 332 9.621 10.647 12.521 -0.3179 0.2398 0.0918 45076TIP3 H1 333 9.662 10.708 12.583 0.8279 0.2380 -0.6405 45076TIP3 H2 334 9.607 10.567 12.572 0.3482 0.3351 0.4335 45077TIP3 OH2 335 0.223 11.459 12.219 0.1389 -0.1739 -0.4093 45077TIP3 H1 336 0.239 11.394 12.150 0.8148 0.9289 -1.3287 45077TIP3 H2 337 0.262 11.540 12.185 1.8871 0.0661 1.9239 45078TIP3 OH2 338 9.995 8.210 11.939 -0.8162 -0.3617 -0.6567 45078TIP3 H1 339 10.089 8.200 11.926 -0.8602 -2.6780 0.4198 45078TIP3 H2 340 9.987 8.287 11.996 0.2713 0.7932 -1.9741 45079TIP3 OH2 341 11.034 11.236 10.461 0.3546 0.0846 0.0467 45079TIP3 H1 342 10.949 11.220 10.501 1.0725 0.3655 1.7508 45079TIP3 H2 343 11.029 11.328 10.432 0.4733 0.4781 1.2218 45080TIP3 OH2 344 5.012 10.812 13.987 0.3342 -0.2015 0.2071 45080TIP3 H1 345 5.104 10.790 13.978 0.2154 -0.0474 -2.3796 45080TIP3 H2 346 4.967 10.753 13.926 -1.0129 1.0620 -0.1079 45081TIP3 OH2 347 9.363 0.770 9.449 -0.2427 0.2825 0.4635 45081TIP3 H1 348 9.407 0.843 9.406 0.6851 -1.5384 -1.8744 45081TIP3 H2 349 9.276 0.768 9.411 -1.1025 1.4377 2.1879 45082TIP3 OH2 350 2.156 12.190 0.514 0.1537 0.1034 0.2781 45082TIP3 H1 351 2.145 0.023 0.501 0.0996 0.1202 0.4343 45082TIP3 H2 352 2.104 12.150 0.444 0.8969 0.1896 -0.3311 45083TIP3 OH2 353 10.459 9.778 10.734 -0.1298 -0.7644 -0.0766 45083TIP3 H1 354 10.410 9.729 10.800 -2.8000 0.8763 -0.7208 45083TIP3 H2 355 10.438 9.870 10.751 1.6932 -0.0631 -1.2751 45084TIP3 OH2 356 2.038 9.810 13.557 -0.4053 -0.5718 -0.5628 45084TIP3 H1 357 1.981 9.739 13.586 -0.8485 -0.5558 -1.3711 45084TIP3 H2 358 2.046 9.798 13.462 -0.5216 0.4769 -0.7244 45085TIP3 OH2 359 11.170 3.941 12.611 0.2975 0.4798 0.1990 45085TIP3 H1 360 11.138 4.017 12.562 2.0852 1.2221 0.1064 45085TIP3 H2 361 11.190 3.876 12.544 0.6647 0.6752 0.1188 45086TIP3 OH2 362 3.506 4.015 13.053 -0.1335 0.0820 -0.3635 45086TIP3 H1 363 3.594 4.016 13.015 0.0221 0.9702 0.0018 45086TIP3 H2 364 3.512 3.949 13.123 0.3058 0.2703 -0.2146 45087TIP3 OH2 365 3.595 4.268 0.639 -0.8251 0.1443 0.0479 45087TIP3 H1 366 3.621 4.306 0.555 1.4088 0.6069 0.8916 45087TIP3 H2 367 3.675 4.229 0.674 -1.9125 -0.8166 1.5829 45088TIP3 OH2 368 1.359 9.292 1.315 0.1780 0.0347 0.3846 45088TIP3 H1 369 1.276 9.257 1.282 0.2955 -0.2099 0.3430 45088TIP3 H2 370 1.353 9.284 1.410 0.7822 -1.4481 0.3185 45089TIP3 OH2 371 11.632 6.126 4.329 -0.0600 -0.3846 0.2074 45089TIP3 H1 372 11.725 6.123 4.308 -0.1916 -0.4874 -0.3844 45089TIP3 H2 373 11.598 6.200 4.277 -0.7670 -1.8346 -1.4872 45090TIP3 OH2 374 7.115 10.908 5.595 0.1110 0.3197 -0.2174 45090TIP3 H1 375 7.038 10.938 5.644 -1.0512 1.4316 -2.5305 45090TIP3 H2 376 7.181 10.890 5.662 -2.7561 -2.8600 2.1340 45091TIP3 OH2 377 0.681 11.878 4.867 -0.1368 -0.2164 0.7311 45091TIP3 H1 378 0.632 11.943 4.918 -0.6415 0.0713 -0.1006 45091TIP3 H2 379 0.751 11.928 4.826 -0.5461 -0.1759 0.0622 45092TIP3 OH2 380 11.805 3.939 12.009 1.0899 0.2565 0.2542 45092TIP3 H1 381 11.825 3.847 12.030 -1.1483 -0.6421 -1.1359 45092TIP3 H2 382 11.832 3.988 12.087 0.7106 -1.8178 1.7894 45093TIP3 OH2 383 1.244 5.377 0.551 -0.4326 0.8257 -0.3174 45093TIP3 H1 384 1.287 5.462 0.542 -0.8493 0.9915 -0.8898 45093TIP3 H2 385 1.229 5.367 0.645 1.5949 0.3672 0.0027 45094TIP3 OH2 386 9.995 8.600 0.728 0.2310 -0.4485 -0.3550 45094TIP3 H1 387 10.057 8.653 0.778 -0.9089 0.3625 0.2399 45094TIP3 H2 388 9.930 8.662 0.697 -0.1719 -1.2540 -1.1528 45095TIP3 OH2 389 4.008 1.606 4.365 0.5593 0.0175 0.3729 45095TIP3 H1 390 4.098 1.603 4.332 0.6534 -1.5564 0.7187 45095TIP3 H2 391 4.000 1.530 4.422 0.0065 1.8994 3.0403 45096TIP3 OH2 392 9.241 2.008 9.768 0.0502 -0.0649 -0.2815 45096TIP3 H1 393 9.195 2.073 9.715 0.0389 -0.7016 -1.0613 45096TIP3 H2 394 9.232 1.926 9.719 -0.9640 -0.9247 1.2403 45097TIP3 OH2 395 12.043 10.833 2.311 0.0061 -0.6874 0.2736 45097TIP3 H1 396 12.117 10.786 2.272 1.2675 0.5817 1.0115 45097TIP3 H2 397 12.031 10.792 2.396 0.9512 0.1137 0.8192 45098TIP3 OH2 398 8.112 9.314 13.462 0.1645 -0.2678 -0.3922 45098TIP3 H1 399 8.100 9.397 13.415 0.0472 -0.2369 -0.3069 45098TIP3 H2 400 8.044 9.314 13.529 0.4905 -0.1936 -0.0528 45099TIP3 OH2 401 1.963 1.041 4.930 -0.5934 -0.1000 -0.1311 45099TIP3 H1 402 1.998 0.958 4.961 -0.7644 0.2764 1.1282 45099TIP3 H2 403 1.869 1.025 4.922 -0.9197 0.4751 1.9656 45100TIP3 OH2 404 0.454 1.034 3.833 0.9023 0.1535 0.1950 45100TIP3 H1 405 0.429 0.962 3.892 -1.1763 1.7700 1.4267 45100TIP3 H2 406 0.404 1.018 3.753 0.1118 0.4269 0.6251 45101TIP3 OH2 407 7.765 9.759 10.331 0.4495 -0.3712 -0.1766 45101TIP3 H1 408 7.787 9.691 10.267 0.6063 -0.7821 0.3015 45101TIP3 H2 409 7.844 9.769 10.384 0.0707 -0.6031 0.4493 45102TIP3 OH2 410 0.168 2.721 13.430 0.1591 0.4406 0.2039 45102TIP3 H1 411 0.212 2.778 13.493 -0.5789 0.6277 0.5637 45102TIP3 H2 412 0.200 2.749 13.345 0.7611 0.5453 0.4630 45103TIP3 OH2 413 5.999 9.803 2.135 0.7087 -0.2030 0.4482 45103TIP3 H1 414 6.050 9.856 2.074 1.7479 -0.8939 0.6904 45103TIP3 H2 415 5.922 9.856 2.154 -1.0637 -1.0271 -3.4769 45104TIP3 OH2 416 3.334 4.136 0.242 -0.3769 -0.4237 -0.0783 45104TIP3 H1 417 3.269 4.092 0.297 1.4440 -2.8483 0.3219 45104TIP3 H2 418 3.313 4.108 0.153 -0.2578 -0.7155 -0.0161 45105TIP3 OH2 419 7.977 0.952 1.917 0.3583 0.4578 0.0957 45105TIP3 H1 420 7.893 0.910 1.897 1.2552 -0.9232 -0.9581 45105TIP3 H2 421 8.029 0.884 1.958 1.0999 1.1938 0.4040 45106TIP3 OH2 422 9.141 7.590 13.312 0.5423 0.5954 0.6609 45106TIP3 H1 423 9.124 7.515 13.256 1.5029 0.8236 0.0320 45106TIP3 H2 424 9.080 7.581 13.385 0.8963 -1.0033 0.7801 45107TIP3 OH2 425 2.784 6.344 11.911 -0.1287 0.3677 0.0738 45107TIP3 H1 426 2.847 6.290 11.958 -0.1865 0.2561 0.0239 45107TIP3 H2 427 2.838 6.409 11.865 0.2016 -1.3561 -2.1432 45108TIP3 OH2 428 3.624 10.369 10.925 1.0719 -0.5545 -0.8962 45108TIP3 H1 429 3.684 10.441 10.946 -0.7335 0.5426 0.7685 45108TIP3 H2 430 3.628 10.310 11.000 -2.4329 1.3491 1.0443 45109TIP3 OH2 431 0.384 7.425 2.395 -0.2726 -0.5616 0.0585 45109TIP3 H1 432 0.472 7.402 2.366 -0.1497 -0.2911 0.2076 45109TIP3 H2 433 0.368 7.512 2.356 0.2344 0.2004 1.4762 45110TIP3 OH2 434 7.842 11.776 2.039 0.6582 0.0480 0.2193 45110TIP3 H1 435 7.892 11.857 2.037 1.5359 -0.4697 -2.1078 45110TIP3 H2 436 7.877 11.724 1.966 -1.7000 -1.3058 -0.0649 45111TIP3 OH2 437 6.924 3.910 1.442 -0.1608 0.1155 0.0880 45111TIP3 H1 438 6.951 3.948 1.526 -1.6135 0.2958 0.5129 45111TIP3 H2 439 6.965 3.824 1.440 -1.8905 -0.8453 2.0727 45112TIP3 OH2 440 7.561 0.970 10.908 -1.1047 -0.9287 -0.2261 45112TIP3 H1 441 7.496 0.912 10.869 -0.9100 -0.5733 -1.1036 45112TIP3 H2 442 7.525 1.058 10.896 -1.8952 -0.8821 2.0168 45113TIP3 OH2 443 4.316 4.202 10.961 -0.2970 0.3243 0.0627 45113TIP3 H1 444 4.338 4.114 10.989 0.7358 1.2002 2.2111 45113TIP3 H2 445 4.227 4.195 10.926 0.0239 -1.6545 -0.4808 45114TIP3 OH2 446 6.535 11.919 10.853 0.6439 -0.1722 -0.3977 45114TIP3 H1 447 6.461 11.901 10.911 1.3480 -0.1893 0.5172 45114TIP3 H2 448 6.515 11.870 10.773 -0.2788 -0.2599 -0.1238 45115TIP3 OH2 449 5.551 8.694 3.424 -0.1614 -0.5131 -0.0195 45115TIP3 H1 450 5.572 8.615 3.474 -1.0474 0.2567 1.6584 45115TIP3 H2 451 5.463 8.717 3.453 0.1201 1.1451 -0.3976 45116TIP3 OH2 452 0.321 10.671 1.451 -0.2878 0.5768 -0.8885 45116TIP3 H1 453 0.270 10.591 1.467 -1.2061 1.3522 0.1706 45116TIP3 H2 454 0.316 10.683 1.356 -2.6929 0.9677 -0.7944 45117TIP3 OH2 455 2.257 3.252 2.895 0.4857 -0.4836 -0.3955 45117TIP3 H1 456 2.213 3.330 2.861 -0.0156 -1.4285 -1.9852 45117TIP3 H2 457 2.342 3.285 2.926 -0.0090 0.8095 -0.3483 45118TIP3 OH2 458 3.974 0.538 2.290 -0.0447 -0.1233 0.2107 45118TIP3 H1 459 3.945 0.607 2.351 -0.8324 -2.2558 2.4225 45118TIP3 H2 460 3.903 0.530 2.227 0.2617 1.3570 -0.3588 45119TIP3 OH2 461 3.504 10.382 0.456 0.3224 -0.5145 0.4865 45119TIP3 H1 462 3.461 10.467 0.459 -1.3998 -1.3339 0.3818 45119TIP3 H2 463 3.595 10.400 0.479 0.1686 1.4397 -0.2748 45120TIP3 OH2 464 11.230 8.616 13.685 -0.2435 -0.1210 -0.5848 45120TIP3 H1 465 11.225 8.706 13.653 -0.3018 -0.1907 -0.7742 45120TIP3 H2 466 11.154 8.606 13.743 -0.6405 -0.2637 -1.1201 45121TIP3 OH2 467 4.388 11.947 11.684 -1.1543 -0.3820 -0.2170 45121TIP3 H1 468 4.350 12.025 11.643 -1.3454 0.9811 2.3266 45121TIP3 H2 469 4.482 11.963 11.684 -1.1009 -0.6940 -0.7167 45122TIP3 OH2 470 9.549 8.291 9.746 0.5400 0.2291 -0.5974 45122TIP3 H1 471 9.557 8.306 9.840 -0.8610 -0.6012 -0.3130 45122TIP3 H2 472 9.638 8.299 9.712 0.8040 2.5039 0.4770 45123TIP3 OH2 473 6.393 9.553 14.078 -0.4623 -0.7291 -0.1463 45123TIP3 H1 474 6.409 9.611 14.003 -1.7102 -2.3407 -1.7553 45123TIP3 H2 475 6.478 9.513 14.096 0.0176 0.2447 -0.1762 45124TIP3 OH2 476 2.259 11.274 10.384 0.0247 -0.5272 -0.3362 45124TIP3 H1 477 2.212 11.204 10.430 0.1612 1.7657 3.7291 45124TIP3 H2 478 2.350 11.247 10.387 -0.1220 -1.0485 -0.4918 45125TIP3 OH2 479 9.843 10.595 4.129 0.3919 -0.3663 0.3141 45125TIP3 H1 480 9.820 10.672 4.181 -0.9650 0.2674 -1.1267 45125TIP3 H2 481 9.938 10.597 4.124 0.4226 0.8020 0.9020 45126TIP3 OH2 482 9.607 2.423 5.260 -0.3637 0.4461 -0.1445 45126TIP3 H1 483 9.603 2.409 5.165 -0.2906 0.5644 -0.1644 45126TIP3 H2 484 9.685 2.476 5.274 -1.0582 1.5006 -0.1462 45127TIP3 OH2 485 7.206 0.107 0.715 -0.1785 -0.5169 0.2051 45127TIP3 H1 486 7.176 0.031 0.665 -2.6163 0.0907 0.6509 45127TIP3 H2 487 7.205 0.179 0.652 -1.1257 -0.1883 0.5915 45128TIP3 OH2 488 11.353 1.272 12.134 -0.4254 -0.3781 -0.0089 45128TIP3 H1 489 11.436 1.294 12.176 -1.6543 0.6787 2.0323 45128TIP3 H2 490 11.317 1.201 12.188 1.1357 -4.2568 -3.5500 45129TIP3 OH2 491 9.260 4.023 4.969 -0.1262 -0.1490 0.0237 45129TIP3 H1 492 9.232 3.933 4.986 -0.8814 0.0933 0.1031 45129TIP3 H2 493 9.249 4.068 5.053 1.5683 -0.2928 0.3627 45130TIP3 OH2 494 1.696 4.369 14.186 -0.4002 -0.6650 -0.1281 45130TIP3 H1 495 1.600 4.369 14.184 -0.3970 -0.2998 -0.7428 45130TIP3 H2 496 1.720 4.295 14.131 -0.3230 -1.3529 0.8058 45131TIP3 OH2 497 2.797 3.156 12.012 -0.1981 0.6616 0.3856 45131TIP3 H1 498 2.739 3.214 11.963 2.7073 3.1841 -0.3925 45131TIP3 H2 499 2.852 3.114 11.945 -0.3914 -0.9021 1.1417 45132TIP3 OH2 500 1.970 8.704 3.183 -0.2263 -0.5975 0.0140 45132TIP3 H1 501 1.929 8.693 3.269 -1.3417 -0.7634 -0.5232 45132TIP3 H2 502 1.996 8.616 3.157 1.5749 -0.3518 0.8595 45133TIP3 OH2 503 5.340 5.484 0.773 -0.0563 -0.2426 -0.4861 45133TIP3 H1 504 5.286 5.434 0.835 0.6232 0.2112 0.5175 45133TIP3 H2 505 5.281 5.549 0.735 0.0107 1.1557 1.6058 45134TIP3 OH2 506 4.896 8.869 14.083 0.1844 -0.0091 -0.2663 45134TIP3 H1 507 4.829 8.891 14.148 1.5996 -2.3291 2.1956 45134TIP3 H2 508 4.920 8.953 14.043 0.5617 1.9352 3.6188 45135TIP3 OH2 509 8.014 10.391 13.398 0.8144 0.1843 -0.2934 45135TIP3 H1 510 7.970 10.459 13.346 0.6594 -0.2574 -0.7510 45135TIP3 H2 511 8.102 10.425 13.413 0.2257 1.2476 0.9495 45136TIP3 OH2 512 3.067 8.600 1.074 -0.3686 -0.3317 -0.4732 45136TIP3 H1 513 2.977 8.631 1.065 -0.3631 -0.0932 0.2505 45136TIP3 H2 514 3.059 8.515 1.117 -0.4438 -1.8118 -3.1442 45137TIP3 OH2 515 5.727 5.252 4.607 0.0173 -0.2744 0.1976 45137TIP3 H1 516 5.649 5.288 4.648 -1.1006 -0.4369 -1.6603 45137TIP3 H2 517 5.785 5.328 4.595 0.0704 -0.1168 1.3792 45138TIP3 OH2 518 8.232 11.850 12.519 -0.5360 0.4767 -0.0943 45138TIP3 H1 519 8.148 11.805 12.519 -0.9669 1.2532 -1.0253 45138TIP3 H2 520 8.296 11.783 12.493 -0.7089 -0.3468 1.4829 45139TIP3 OH2 521 12.031 9.551 0.041 -0.3327 0.0474 -0.0842 45139TIP3 H1 522 12.119 9.519 0.062 -0.1356 0.7053 0.1075 45139TIP3 H2 523 12.037 9.579 14.182 -0.4244 -0.1785 -0.1604 45140TIP3 OH2 524 4.246 0.564 11.955 -0.0758 -0.1996 -0.1158 45140TIP3 H1 525 4.210 0.476 11.969 0.8057 -0.6536 -0.6495 45140TIP3 H2 526 4.172 0.622 11.970 -0.8469 -1.0738 -0.4084 45141TIP3 OH2 527 7.998 7.759 2.650 0.6573 0.2714 0.4296 45141TIP3 H1 528 8.045 7.794 2.575 -0.3290 0.8257 0.0512 45141TIP3 H2 529 8.028 7.668 2.657 1.0033 0.3148 -0.4273 45142TIP3 OH2 530 10.669 9.332 11.690 0.0105 -0.3153 -0.1646 45142TIP3 H1 531 10.660 9.424 11.713 0.4158 -0.4430 0.5494 45142TIP3 H2 532 10.714 9.332 11.606 0.0271 0.1400 -0.1567 45143TIP3 OH2 533 4.691 3.901 1.113 0.6728 -0.0392 0.8750 45143TIP3 H1 534 4.713 3.867 1.200 -1.3671 -0.9120 1.1083 45143TIP3 H2 535 4.596 3.905 1.112 0.6460 0.0780 -1.2757 45144TIP3 OH2 536 0.715 0.807 10.961 0.0594 0.2832 0.0689 45144TIP3 H1 537 0.758 0.746 10.901 2.8169 2.4589 -0.3598 45144TIP3 H2 538 0.724 0.766 11.048 1.6246 -0.0758 -0.2370 45145TIP3 OH2 539 11.357 8.038 1.073 -0.0908 -0.1099 -0.1306 45145TIP3 H1 540 11.419 8.103 1.107 1.6617 -1.8035 0.0396 45145TIP3 H2 541 11.378 8.030 0.980 1.7181 -2.4932 0.4131 45146TIP3 OH2 542 3.186 10.907 2.440 0.5637 0.1135 -0.3620 45146TIP3 H1 543 3.204 10.961 2.363 0.2697 1.7846 0.6967 45146TIP3 H2 544 3.097 10.931 2.466 -0.6023 -2.7522 -1.2961 45147TIP3 OH2 545 0.960 11.231 10.153 0.1517 0.0817 0.2867 45147TIP3 H1 546 1.002 11.250 10.237 0.1068 1.3490 0.0298 45147TIP3 H2 547 0.953 11.315 10.109 0.8613 -0.6566 -1.3383 45148TIP3 OH2 548 3.505 2.450 1.590 -0.2920 -0.0100 0.4176 45148TIP3 H1 549 3.534 2.424 1.677 -1.1150 1.5609 1.1844 45148TIP3 H2 550 3.554 2.530 1.571 1.5937 -1.4929 -1.5606 45149TIP3 OH2 551 8.883 10.384 12.380 -0.1597 0.3650 0.1232 45149TIP3 H1 552 8.864 10.332 12.459 0.5346 0.4292 0.3389 45149TIP3 H2 553 8.978 10.397 12.382 -0.1608 0.5324 -0.6266 45150TIP3 OH2 554 9.039 9.054 11.567 -0.1842 0.0798 -0.6580 45150TIP3 H1 555 8.955 9.064 11.611 -0.4791 0.0496 -1.1985 45150TIP3 H2 556 9.093 9.004 11.628 0.1405 1.8608 0.5885 45151TIP3 OH2 557 1.208 5.981 13.715 0.8383 0.0426 0.0319 45151TIP3 H1 558 1.158 5.900 13.730 2.1312 -0.6540 0.8298 45151TIP3 H2 559 1.226 5.982 13.621 -1.3220 0.7456 -0.4386 45152TIP3 OH2 560 1.632 2.831 1.162 0.5658 -0.4717 -0.3296 45152TIP3 H1 561 1.687 2.821 1.085 -1.7097 1.2473 -2.3414 45152TIP3 H2 562 1.556 2.774 1.144 -0.4841 0.7476 0.0984 45153TIP3 OH2 563 6.559 4.885 10.668 0.1609 0.6858 -0.5941 45153TIP3 H1 564 6.594 4.874 10.580 -1.3605 -1.2132 -1.0198 45153TIP3 H2 565 6.515 4.970 10.666 1.1289 1.1854 -1.2972 45154TIP3 OH2 566 7.328 10.906 10.295 0.6668 0.2430 0.4036 45154TIP3 H1 567 7.367 10.970 10.355 0.1558 0.3038 0.6721 45154TIP3 H2 568 7.313 10.829 10.349 -1.5772 0.9327 0.8516 45155TIP3 OH2 569 1.991 6.594 13.515 -0.0837 0.1430 0.5769 45155TIP3 H1 570 1.966 6.569 13.604 0.9028 0.3742 0.9376 45155TIP3 H2 571 2.087 6.590 13.515 0.0424 1.9985 0.1048 45156TIP3 OH2 572 6.045 4.594 2.121 0.1226 -0.5238 0.0030 45156TIP3 H1 573 6.010 4.531 2.184 -0.3943 -0.1366 0.1113 45156TIP3 H2 574 5.968 4.642 2.090 0.4462 -0.3232 -0.4906 45157TIP3 OH2 575 0.284 9.266 12.505 -0.5098 -0.1995 0.4527 45157TIP3 H1 576 0.247 9.188 12.545 -0.6022 -0.0255 0.7128 45157TIP3 H2 577 0.346 9.233 12.440 -0.8773 -0.4879 0.2503 45158TIP3 OH2 578 3.865 3.132 10.234 0.5844 0.4066 0.5447 45158TIP3 H1 579 3.807 3.202 10.264 0.1569 0.2054 0.1942 45158TIP3 H2 580 3.828 3.104 10.150 0.5622 -0.4618 0.8366 45159TIP3 OH2 581 8.133 8.487 12.950 -0.1071 0.0302 -0.0110 45159TIP3 H1 582 8.178 8.403 12.952 -1.2807 -0.6539 -0.9470 45159TIP3 H2 583 8.042 8.466 12.970 -0.9085 0.6929 -2.5982 45160TIP3 OH2 584 3.432 3.828 1.503 0.3773 0.2255 0.1937 45160TIP3 H1 585 3.483 3.874 1.436 -0.3954 2.1978 0.8948 45160TIP3 H2 586 3.397 3.897 1.558 -2.7083 -1.0580 0.0306 45161TIP3 OH2 587 11.973 11.629 0.281 -0.5812 0.5906 0.1790 45161TIP3 H1 588 11.998 11.674 0.361 -0.9290 0.2703 0.4711 45161TIP3 H2 589 12.002 11.538 0.294 -0.8658 0.4801 0.0443 45162TIP3 OH2 590 3.361 8.319 2.775 -0.0564 -0.2998 0.6270 45162TIP3 H1 591 3.370 8.393 2.835 0.8976 -0.1216 0.2866 45162TIP3 H2 592 3.451 8.293 2.755 -0.3074 0.0815 -1.2278 45163TIP3 OH2 593 9.240 8.744 1.001 0.3757 -0.0372 -0.3573 45163TIP3 H1 594 9.210 8.672 0.945 -2.3340 2.0050 -1.7518 45163TIP3 H2 595 9.271 8.810 0.939 -1.1764 1.6375 0.5589 45164TIP3 OH2 596 10.631 11.068 4.150 0.4310 -0.1953 0.0009 45164TIP3 H1 597 10.682 11.144 4.121 -0.4552 0.3726 -0.1096 45164TIP3 H2 598 10.690 10.994 4.137 1.4219 0.4965 0.3768 45165TIP3 OH2 599 11.298 1.169 14.161 0.7595 -0.1157 0.4092 45165TIP3 H1 600 11.307 1.263 14.176 0.6722 -0.2181 1.1419 45165TIP3 H2 601 11.247 1.137 0.003 -2.8817 -0.1028 -1.8432 45166TIP3 OH2 602 12.046 11.412 12.725 -0.1639 0.2444 0.0094 45166TIP3 H1 603 12.113 11.408 12.657 -0.3573 0.3175 -0.1862 45166TIP3 H2 604 12.095 11.424 12.806 0.2614 -2.3940 0.2471 45167TIP3 OH2 605 5.996 5.214 12.661 -0.2816 -0.1908 -0.0398 45167TIP3 H1 606 6.090 5.206 12.680 -0.4458 -0.0960 0.8356 45167TIP3 H2 607 5.993 5.244 12.570 0.5505 0.2128 0.0536 45168TIP3 OH2 608 4.631 5.044 4.296 0.1712 -0.3393 0.2172 45168TIP3 H1 609 4.617 5.137 4.278 -0.4096 -0.2068 1.2736 45168TIP3 H2 610 4.560 5.019 4.355 -0.2059 -1.6853 -0.7498 45169TIP3 OH2 611 1.565 2.118 12.739 0.7394 -0.1981 -0.2277 45169TIP3 H1 612 1.496 2.095 12.677 0.4635 -0.8677 0.3148 45169TIP3 H2 613 1.616 2.186 12.694 -1.4884 1.8551 0.1690 45170TIP3 OH2 614 0.520 0.300 5.337 -0.6539 0.0709 -0.2808 45170TIP3 H1 615 0.586 0.340 5.393 1.2855 -3.3869 0.2150 45170TIP3 H2 616 0.568 0.235 5.285 -3.3189 -1.0382 -1.5916 45171TIP3 OH2 617 3.052 0.416 1.889 0.0129 -0.3406 -0.3284 45171TIP3 H1 618 3.043 0.457 1.804 1.7792 -1.1353 -0.9387 45171TIP3 H2 619 3.140 0.440 1.919 0.1043 -1.5139 0.4469 45172TIP3 OH2 620 4.084 8.018 4.728 0.3469 -0.0905 -0.2410 45172TIP3 H1 621 4.019 7.962 4.686 -0.6396 0.3123 0.6966 45172TIP3 H2 622 4.135 7.959 4.784 -1.5994 0.0596 1.8495 45173TIP3 OH2 623 10.578 7.514 11.854 -0.6904 0.7033 -0.2303 45173TIP3 H1 624 10.578 7.468 11.769 0.0360 0.7993 -0.2892 45173TIP3 H2 625 10.501 7.479 11.900 0.5876 -1.6450 0.2937 45174TIP3 OH2 626 5.574 10.864 0.684 -0.4072 -0.3809 0.0678 45174TIP3 H1 627 5.533 10.922 0.621 -2.6134 -0.3836 1.3818 45174TIP3 H2 628 5.603 10.788 0.633 -0.7697 0.2703 -1.1272 45175TIP3 OH2 629 0.941 4.364 11.524 -0.4617 -0.6765 -0.4803 45175TIP3 H1 630 0.880 4.386 11.595 -0.1986 -0.5134 -0.3015 45175TIP3 H2 631 1.014 4.321 11.569 -0.0986 -0.1853 -0.6020 45176TIP3 OH2 632 1.540 3.648 11.008 -0.1430 0.4236 -0.0739 45176TIP3 H1 633 1.469 3.591 10.979 -0.9531 0.6986 1.2738 45176TIP3 H2 634 1.576 3.686 10.928 -1.7653 0.5682 -0.7536 45177TIP3 OH2 635 11.027 1.606 13.303 0.1639 -0.0948 0.2897 45177TIP3 H1 636 11.070 1.565 13.378 1.6117 -0.2968 -0.5938 45177TIP3 H2 637 11.049 1.698 13.309 1.2711 -0.2829 -0.4675 45178TIP3 OH2 638 10.396 9.942 9.698 -0.5951 -1.1718 -0.2992 45178TIP3 H1 639 10.461 10.007 9.726 -0.1802 -0.9924 -1.6026 45178TIP3 H2 640 10.441 9.858 9.704 0.1322 -0.9685 -2.0714 45179TIP3 OH2 641 4.291 2.205 3.836 -0.0732 -0.0119 0.0702 45179TIP3 H1 642 4.355 2.147 3.793 -1.4504 -0.8211 -0.9598 45179TIP3 H2 643 4.284 2.280 3.778 -0.5544 -0.2365 -0.1630 45180TIP3 OH2 644 8.517 5.082 2.595 -0.5691 0.5693 -0.0856 45180TIP3 H1 645 8.455 5.071 2.522 -0.3289 0.5241 -0.2849 45180TIP3 H2 646 8.571 5.003 2.593 -1.3079 0.0251 0.8717 45181TIP3 OH2 647 11.562 3.419 0.961 -0.2539 0.4673 -0.1801 45181TIP3 H1 648 11.469 3.399 0.952 -0.1586 0.3992 -1.1995 45181TIP3 H2 649 11.596 3.350 1.018 -0.5128 -0.5126 -1.1848 45182TIP3 OH2 650 10.290 3.618 3.932 0.2911 -0.1674 -0.0233 45182TIP3 H1 651 10.223 3.678 3.966 -1.0069 -2.8307 2.6672 45182TIP3 H2 652 10.247 3.573 3.859 0.6894 0.9446 -0.9744 45183TIP3 OH2 653 9.109 2.618 14.220 -0.8123 -0.4480 0.0917 45183TIP3 H1 654 9.186 2.619 14.163 0.5103 0.3678 1.8161 45183TIP3 H2 655 9.121 2.540 0.041 0.7057 1.4264 2.7134 45184TIP3 OH2 656 7.281 8.512 3.481 -0.1127 -0.0980 0.2549 45184TIP3 H1 657 7.302 8.443 3.544 -1.0770 -0.1356 0.5483 45184TIP3 H2 658 7.199 8.484 3.441 -0.8364 1.1574 0.8014 45185TIP3 OH2 659 5.876 11.090 3.926 -0.2448 0.3525 1.2291 45185TIP3 H1 660 5.938 11.144 3.974 1.1280 1.1495 -1.2757 45185TIP3 H2 661 5.825 11.152 3.873 -1.2323 -0.5321 1.1006 45186TIP3 OH2 662 1.187 8.853 11.223 -0.0215 0.5928 0.3493 45186TIP3 H1 663 1.265 8.896 11.259 -0.8038 1.6044 0.8984 45186TIP3 H2 664 1.162 8.907 11.148 1.2924 -1.2136 -1.4776 45187TIP3 OH2 665 1.661 1.341 13.409 0.1031 -0.7180 -0.1813 45187TIP3 H1 666 1.713 1.378 13.480 1.3967 0.4114 -1.6635 45187TIP3 H2 667 1.652 1.248 13.432 -0.4696 -0.1891 1.9912 45188TIP3 OH2 668 1.345 7.400 12.259 0.4455 0.7094 0.2057 45188TIP3 H1 669 1.431 7.433 12.285 0.5020 0.7872 -0.0727 45188TIP3 H2 670 1.319 7.342 12.330 -0.2818 2.4306 1.4093 45189TIP3 OH2 671 11.572 2.458 4.809 0.2535 -0.0785 -0.1880 45189TIP3 H1 672 11.537 2.435 4.895 0.7863 1.9987 0.6355 45189TIP3 H2 673 11.509 2.520 4.773 1.6949 1.6902 0.2094 45190TIP3 OH2 674 3.173 7.836 13.678 -0.2086 -0.3127 0.2652 45190TIP3 H1 675 3.211 7.825 13.590 1.6792 1.3434 0.7829 45190TIP3 H2 676 3.183 7.751 13.720 0.4931 -0.6554 -0.5589 45191TIP3 OH2 677 10.028 9.327 0.258 0.2525 -0.1927 0.2524 45191TIP3 H1 678 10.085 9.393 0.297 -1.1900 1.7398 -0.7801 45191TIP3 H2 679 10.002 9.272 0.332 -1.9455 3.0092 2.0600 45192TIP3 OH2 680 6.446 2.658 5.369 0.3152 -0.8638 -0.1611 45192TIP3 H1 681 6.511 2.727 5.379 0.6455 -1.2244 0.2347 45192TIP3 H2 682 6.456 2.629 5.278 -0.1214 -0.1031 -0.4528 45193TIP3 OH2 683 4.728 0.834 11.001 0.0997 0.1070 0.4069 45193TIP3 H1 684 4.678 0.807 10.923 0.2097 -1.7873 0.9302 45193TIP3 H2 685 4.817 0.849 10.969 -0.3250 1.5386 -0.1863 45194TIP3 OH2 686 3.458 1.087 0.881 0.1356 0.0961 -0.2561 45194TIP3 H1 687 3.397 1.155 0.909 0.1748 1.4605 -3.1487 45194TIP3 H2 688 3.407 1.006 0.885 -2.4937 1.3333 -3.7681 45195TIP3 OH2 689 4.010 1.271 0.437 -0.0258 -0.2428 -0.0223 45195TIP3 H1 690 4.074 1.250 0.505 0.4721 -0.1658 -0.4592 45195TIP3 H2 691 4.009 1.194 0.380 0.5882 0.2358 -0.6997 45196TIP3 OH2 692 3.498 9.007 4.758 0.5422 -0.2519 0.1635 45196TIP3 H1 693 3.418 9.006 4.705 0.5426 -1.6557 0.1539 45196TIP3 H2 694 3.496 8.924 4.805 3.2715 -1.5707 -1.7831 45197TIP3 OH2 695 2.059 9.939 0.424 -0.4492 0.0893 0.7230 45197TIP3 H1 696 2.070 10.015 0.481 0.6654 -0.1690 0.8764 45197TIP3 H2 697 2.043 9.866 0.485 -1.1710 0.1360 0.5957 45198TIP3 OH2 698 11.601 7.928 13.885 -0.0010 0.4122 -0.2615 45198TIP3 H1 699 11.528 7.990 13.892 -0.4108 -0.1463 0.5700 45198TIP3 H2 700 11.670 7.978 13.841 -0.1559 1.6135 0.7896 45199TIP3 OH2 701 10.930 9.787 13.233 0.4032 -0.2699 -0.3012 45199TIP3 H1 702 10.905 9.785 13.325 -0.8542 -2.8197 -0.5909 45199TIP3 H2 703 10.946 9.879 13.213 -0.7848 0.5050 2.0654 45200TIP3 OH2 704 9.099 1.204 11.548 0.3199 -0.6398 0.2226 45200TIP3 H1 705 9.016 1.162 11.568 0.7580 -0.7630 1.9332 45200TIP3 H2 706 9.081 1.298 11.556 0.6193 -0.6954 1.9397 45201TIP3 OH2 707 0.315 4.719 1.502 -0.5166 0.4544 -0.0381 45201TIP3 H1 708 0.241 4.684 1.552 1.1846 0.3331 2.5729 45201TIP3 H2 709 0.375 4.753 1.569 0.3334 3.5797 -2.1806 45202TIP3 OH2 710 11.559 9.676 12.546 -0.3831 0.1429 -0.1449 45202TIP3 H1 711 11.528 9.702 12.633 0.5289 1.9428 -0.2939 45202TIP3 H2 712 11.531 9.748 12.489 2.2009 0.8997 -0.6294 45203TIP3 OH2 713 8.421 12.118 14.185 -0.1959 -0.2448 0.4497 45203TIP3 H1 714 8.441 12.153 0.039 -0.2816 -0.6303 0.6275 45203TIP3 H2 715 8.503 12.126 14.136 -0.3281 0.5930 0.3529 45204TIP3 OH2 716 10.837 8.798 11.903 -0.3178 0.2857 -0.5653 45204TIP3 H1 717 10.801 8.796 11.992 -0.0523 0.1295 -0.4625 45204TIP3 H2 718 10.904 8.730 11.902 -2.0915 -1.5783 -1.6594 45205TIP3 OH2 719 1.135 11.737 11.878 0.2012 0.2189 -0.5950 45205TIP3 H1 720 1.078 11.660 11.869 1.1503 -0.4278 -1.3473 45205TIP3 H2 721 1.223 11.700 11.886 0.5234 1.1888 0.6455 45206TIP3 OH2 722 5.349 7.741 9.140 0.3366 0.1378 -0.4747 45206TIP3 H1 723 5.329 7.835 9.142 -0.0137 0.0885 2.0135 45206TIP3 H2 724 5.443 7.738 9.118 0.2198 1.0250 -1.1643 45207TIP3 OH2 725 4.710 5.610 10.876 -0.1963 0.0959 -0.0161 45207TIP3 H1 726 4.640 5.548 10.857 0.1632 -0.4493 0.4175 45207TIP3 H2 727 4.664 5.687 10.911 -0.8303 0.9446 -2.4924 45208TIP3 OH2 728 0.437 8.897 11.591 0.0143 -0.4622 -0.7256 45208TIP3 H1 729 0.515 8.842 11.603 0.1846 -0.1116 -0.2100 45208TIP3 H2 730 0.372 8.859 11.650 0.2895 0.1777 0.0126 45209TIP3 OH2 731 10.808 2.370 10.780 0.3359 0.1835 0.8980 45209TIP3 H1 732 10.865 2.294 10.791 1.9807 1.2092 -0.0721 45209TIP3 H2 733 10.864 2.445 10.800 -0.4275 1.2857 -0.8334 45210TIP3 OH2 734 2.400 0.223 12.799 0.0669 -0.0426 -0.1091 45210TIP3 H1 735 2.430 0.226 12.889 -1.3678 0.5581 0.3832 45210TIP3 H2 736 2.392 0.314 12.772 2.1476 -0.2011 -1.4742 45211TIP3 OH2 737 4.043 0.139 3.996 0.0752 0.2494 -0.2914 45211TIP3 H1 738 4.128 0.163 4.033 -0.5408 -0.1691 1.5156 45211TIP3 H2 739 3.980 0.171 4.061 -1.2006 1.0998 -1.8907 45212TIP3 OH2 740 11.407 11.991 10.870 0.6521 -0.3784 0.0897 45212TIP3 H1 741 11.427 12.013 10.779 3.8673 2.1568 1.1839 45212TIP3 H2 742 11.335 12.051 10.893 1.6740 0.9913 -0.1156 45213TIP3 OH2 743 1.787 5.116 1.075 -0.1895 0.1037 0.3038 45213TIP3 H1 744 1.867 5.076 1.041 -1.0151 -1.0599 -0.3311 45213TIP3 H2 745 1.775 5.075 1.161 1.3658 2.3306 1.6915 45214TIP3 OH2 746 0.287 2.417 0.079 -0.2029 -0.2919 -0.9859 45214TIP3 H1 747 0.242 2.332 0.075 -0.0431 -0.3761 -0.9857 45214TIP3 H2 748 0.366 2.400 0.129 -0.4278 -0.0254 -0.5325 45215TIP3 OH2 749 4.978 0.995 3.845 0.2073 0.1236 -0.0533 45215TIP3 H1 750 5.043 1.008 3.776 0.6857 0.1105 0.3819 45215TIP3 H2 751 5.002 0.911 3.885 1.1234 1.0078 1.3575 45216TIP3 OH2 752 6.796 3.906 3.769 0.0048 0.0265 0.1159 45216TIP3 H1 753 6.748 3.826 3.750 0.0084 0.2048 -0.6435 45216TIP3 H2 754 6.752 3.974 3.718 0.0205 0.5075 0.7245 45217TIP3 OH2 755 11.524 1.497 4.753 -0.4960 0.1886 0.2561 45217TIP3 H1 756 11.522 1.560 4.824 -0.8249 0.8180 -0.2962 45217TIP3 H2 757 11.617 1.478 4.739 -0.3926 0.6255 0.3580 45218TIP3 OH2 758 5.848 8.048 10.120 0.6405 -0.2904 -0.2315 45218TIP3 H1 759 5.915 8.060 10.052 -1.4323 1.8633 -2.0831 45218TIP3 H2 760 5.871 7.965 10.161 4.6449 0.4889 -0.4529 45219TIP3 OH2 761 4.207 4.646 2.358 -0.1643 0.4601 0.2432 45219TIP3 H1 762 4.144 4.664 2.287 0.5475 1.2599 -0.2022 45219TIP3 H2 763 4.289 4.685 2.328 0.5005 -0.3818 0.9162 45220TIP3 OH2 764 9.675 0.430 13.894 -0.2392 0.2625 0.4136 45220TIP3 H1 765 9.663 0.484 13.972 1.4393 2.1200 -0.5139 45220TIP3 H2 766 9.705 0.492 13.827 -0.4211 -1.4751 -1.3648 45221TIP3 OH2 767 5.697 2.384 0.309 -0.0276 0.3363 0.3463 45221TIP3 H1 768 5.671 2.476 0.310 0.5724 0.5150 0.2542 45221TIP3 H2 769 5.625 2.338 0.265 0.4322 1.0114 -1.1540 45222TIP3 OH2 770 10.065 7.371 4.113 -0.0928 -0.5132 -0.1593 45222TIP3 H1 771 10.100 7.284 4.090 2.0950 0.1974 0.1789 45222TIP3 H2 772 10.057 7.369 4.208 -1.1429 -0.7061 -0.2457 45223TIP3 OH2 773 0.338 8.691 10.239 -0.3487 0.2169 -0.4635 45223TIP3 H1 774 0.388 8.609 10.239 -1.0884 -0.2449 -0.7393 45223TIP3 H2 775 0.308 8.702 10.329 0.3670 0.5796 -0.2609 45224TIP3 OH2 776 10.249 2.338 13.954 -0.0914 0.0171 -0.5674 45224TIP3 H1 777 10.213 2.411 14.005 -2.3744 -0.7629 -0.9498 45224TIP3 H2 778 10.325 2.376 13.909 -2.0110 2.6612 -1.9233 45225TIP3 OH2 779 12.196 2.245 5.918 0.2030 -1.4796 -0.5277 45225TIP3 H1 780 12.146 2.248 5.999 -0.9433 -2.5995 -1.1475 45225TIP3 H2 781 12.249 2.166 5.925 -0.5422 -2.0624 -1.1893 45226TIP3 OH2 782 4.678 3.398 10.979 0.0920 0.2863 0.7423 45226TIP3 H1 783 4.618 3.432 10.912 0.8725 0.8342 0.3070 45226TIP3 H2 784 4.765 3.420 10.946 0.4790 1.4219 2.3966 45227TIP3 OH2 785 9.972 9.519 0.836 0.1112 0.5101 0.5247 45227TIP3 H1 786 9.962 9.438 0.787 -0.5489 1.1926 -0.5148 45227TIP3 H2 787 10.059 9.512 0.876 -0.0889 -0.8521 0.7627 45228TIP3 OH2 788 12.110 6.275 11.816 -0.2234 0.2769 0.1252 45228TIP3 H1 789 12.128 6.251 11.907 1.5328 -0.4448 -0.3725 45228TIP3 H2 790 12.162 6.355 11.802 -1.9724 1.5052 0.2559 45229TIP3 OH2 791 6.621 9.180 5.010 0.7360 0.0664 0.1362 45229TIP3 H1 792 6.709 9.202 5.040 -0.1648 1.9784 1.5162 45229TIP3 H2 793 6.564 9.247 5.048 -1.1281 -0.1456 -2.0351 45230TIP3 OH2 794 8.018 9.997 10.879 -0.4546 0.0370 -0.3491 45230TIP3 H1 795 8.022 9.975 10.972 0.0899 -1.2190 -0.6525 45230TIP3 H2 796 8.021 10.093 10.877 -0.6882 0.0898 0.9242 45231TIP3 OH2 797 6.414 1.314 13.375 -0.1313 -0.7876 0.0583 45231TIP3 H1 798 6.319 1.323 13.375 -0.0653 0.2878 1.4505 45231TIP3 H2 799 6.433 1.262 13.297 -1.8922 -1.5192 0.0621 45232TIP3 OH2 800 6.866 9.662 3.223 -0.5202 0.6569 -0.5841 45232TIP3 H1 801 6.957 9.635 3.220 -0.7772 -0.3364 0.0211 45232TIP3 H2 802 6.869 9.757 3.226 0.4394 0.7228 -2.2135 45233TIP3 OH2 803 0.009 10.905 11.800 -0.3710 -0.8522 -0.5489 45233TIP3 H1 804 12.218 10.972 11.844 -0.2885 0.6329 -2.5724 45233TIP3 H2 805 0.082 10.888 11.859 -2.0081 -1.5099 1.4263 45234TIP3 OH2 806 7.798 6.245 11.611 0.0796 -0.8848 0.0647 45234TIP3 H1 807 7.784 6.161 11.566 -0.0108 -1.6012 1.3724 45234TIP3 H2 808 7.890 6.242 11.638 0.5664 0.2086 -1.3515 45235TIP3 OH2 809 2.805 2.347 13.908 0.0891 -0.3990 -0.1519 45235TIP3 H1 810 2.863 2.326 13.981 0.0127 0.5544 0.1996 45235TIP3 H2 811 2.752 2.269 13.896 0.6255 -0.8427 0.3116 45236TIP3 OH2 812 5.672 4.598 1.529 -0.5499 0.0888 0.7762 45236TIP3 H1 813 5.706 4.686 1.514 -1.6104 0.3376 -0.3868 45236TIP3 H2 814 5.654 4.595 1.623 1.9469 0.1661 1.3083 45237TIP3 OH2 815 12.001 4.232 2.538 0.4581 0.0140 -0.4490 45237TIP3 H1 816 12.034 4.211 2.451 -3.0611 -1.5482 -1.5934 45237TIP3 H2 817 11.931 4.296 2.523 -0.5389 -0.6297 1.1397 45238TIP3 OH2 818 0.094 8.734 1.269 0.2868 -0.3005 0.8881 45238TIP3 H1 819 0.138 8.814 1.296 1.6546 -0.4491 -0.7324 45238TIP3 H2 820 0.152 8.664 1.298 0.4850 -0.5593 -0.0981 45239TIP3 OH2 821 4.337 9.720 3.406 -0.3371 0.5345 0.2726 45239TIP3 H1 822 4.367 9.668 3.331 -0.7412 0.2048 0.3366 45239TIP3 H2 823 4.407 9.783 3.421 0.2978 -0.1882 0.3837 45240TIP3 OH2 824 10.904 1.310 5.935 0.2127 0.3014 0.1227 45240TIP3 H1 825 10.825 1.364 5.936 -0.2933 -0.3968 2.5105 45240TIP3 H2 826 10.877 1.229 5.891 -1.3320 -1.0679 3.2503 45241TIP3 OH2 827 11.821 1.769 13.213 -0.0473 0.0710 -0.0685 45241TIP3 H1 828 11.838 1.827 13.288 0.5365 -0.8482 0.5326 45241TIP3 H2 829 11.785 1.690 13.252 0.7470 -0.6200 -0.6953 45242TIP3 OH2 830 10.443 10.165 13.676 0.5173 -0.0278 -0.3742 45242TIP3 H1 831 10.401 10.164 13.590 0.4487 0.5005 -0.3510 45242TIP3 H2 832 10.371 10.183 13.737 0.7103 0.5393 -0.3017 45243TIP3 OH2 833 10.647 1.849 10.689 0.3309 0.2643 0.3378 45243TIP3 H1 834 10.740 1.864 10.672 0.3094 -0.8143 -0.8805 45243TIP3 H2 835 10.643 1.764 10.732 0.0239 1.1638 2.2177 45244TIP3 OH2 836 9.111 6.178 0.675 0.5316 0.4764 0.1432 45244TIP3 H1 837 9.029 6.222 0.694 1.2768 1.4873 1.1644 45244TIP3 H2 838 9.101 6.145 0.586 -2.0251 -1.8416 1.1153 45245TIP3 OH2 839 2.635 2.245 12.068 -0.0925 0.2125 0.2939 45245TIP3 H1 840 2.574 2.200 12.010 0.7301 -0.3185 -0.1724 45245TIP3 H2 841 2.585 2.260 12.148 -0.6564 -0.7387 0.1328 45246TIP3 OH2 842 11.975 11.200 2.955 -0.2370 -0.2101 0.3138 45246TIP3 H1 843 12.018 11.121 2.922 -1.8269 -1.3448 0.8336 45246TIP3 H2 844 11.953 11.180 3.046 0.8234 1.4983 0.9843 45247TIP3 OH2 845 4.306 10.694 11.864 -0.1369 -0.3648 -0.0111 45247TIP3 H1 846 4.226 10.674 11.914 -0.3223 -1.7705 -0.8340 45247TIP3 H2 847 4.292 10.784 11.833 -0.5853 0.0733 1.3550 45248TIP3 OH2 848 6.645 1.495 13.940 0.0473 0.2474 -0.5290 45248TIP3 H1 849 6.658 1.405 13.910 2.1232 -1.3437 4.1720 45248TIP3 H2 850 6.566 1.491 13.994 0.9591 0.8032 0.9053 45249TIP3 OH2 851 3.750 4.909 9.856 1.0212 0.2643 -0.2419 45249TIP3 H1 852 3.773 4.944 9.942 1.9479 0.9696 -0.7587 45249TIP3 H2 853 3.661 4.940 9.841 -0.8254 -3.1662 2.1389 45250TIP3 OH2 854 8.740 4.559 4.300 0.1247 0.3770 -0.1198 45250TIP3 H1 855 8.661 4.513 4.328 -0.1290 -1.1159 -2.9241 45250TIP3 H2 856 8.709 4.646 4.274 0.0444 1.0411 2.0117 45251TIP3 OH2 857 10.158 6.347 13.806 -0.2457 0.2808 -0.0876 45251TIP3 H1 858 10.106 6.420 13.838 0.3477 1.1407 -1.0308 45251TIP3 H2 859 10.248 6.379 13.803 0.0442 -0.5131 -0.4312 45252TIP3 OH2 860 5.763 6.336 9.939 -0.0704 0.1002 -0.3475 45252TIP3 H1 861 5.796 6.246 9.935 -0.5530 -0.0507 -1.1541 45252TIP3 H2 862 5.841 6.390 9.952 0.4333 -0.3050 -1.5922 45253TIP3 OH2 863 11.322 0.517 2.222 -0.2491 -0.4577 -0.1336 45253TIP3 H1 864 11.260 0.539 2.292 0.4075 0.3403 0.2199 45253TIP3 H2 865 11.360 0.434 2.249 -0.0915 -0.2153 0.4033 45254TIP3 OH2 866 0.414 9.700 1.073 0.3704 0.4509 -0.4034 45254TIP3 H1 867 0.335 9.728 1.118 0.2869 -0.4784 0.0569 45254TIP3 H2 868 0.384 9.639 1.005 0.7238 -0.4946 0.2586 45255TIP3 OH2 869 7.217 7.845 12.252 0.8090 0.0079 -0.5728 45255TIP3 H1 870 7.269 7.868 12.328 -1.8316 0.7150 1.1759 45255TIP3 H2 871 7.172 7.765 12.277 0.0381 0.1519 -1.4384 45256TIP3 OH2 872 1.445 11.220 0.842 0.5974 0.4087 0.6096 45256TIP3 H1 873 1.400 11.182 0.917 -0.0848 -0.9207 -0.4103 45256TIP3 H2 874 1.385 11.287 0.810 -0.1207 -0.4804 0.0230 45257TIP3 OH2 875 5.788 4.767 1.246 -0.0098 -0.2292 0.0917 45257TIP3 H1 876 5.811 4.852 1.283 0.4332 -0.9077 1.4193 45257TIP3 H2 877 5.787 4.781 1.151 1.8814 0.8105 0.1872 45258TIP3 OH2 878 11.587 10.156 12.377 -0.2783 -0.0701 -0.5876 45258TIP3 H1 879 11.595 10.250 12.395 1.0369 -0.1600 -0.6025 45258TIP3 H2 880 11.654 10.139 12.311 -0.1781 -1.1106 -0.2305 45259TIP3 OH2 881 1.166 0.013 13.062 0.2942 -0.0792 0.1890 45259TIP3 H1 882 1.194 12.252 13.151 2.1885 0.7601 -0.1392 45259TIP3 H2 883 1.193 0.104 13.051 -0.2048 -0.0746 -1.1421 45260TIP3 OH2 884 11.296 6.704 9.469 0.2971 0.6643 -0.3323 45260TIP3 H1 885 11.277 6.610 9.475 0.0625 0.7419 0.1621 45260TIP3 H2 886 11.387 6.712 9.498 0.0675 0.6845 0.4026 45261TIP3 OH2 887 11.586 9.502 9.665 0.7265 0.2981 -0.0755 45261TIP3 H1 888 11.520 9.563 9.634 -1.6640 -1.7472 0.6801 45261TIP3 H2 889 11.594 9.436 9.596 0.4976 -0.5050 0.6320 45262TIP3 OH2 890 3.638 0.206 11.050 0.3992 -0.1770 0.2632 45262TIP3 H1 891 3.559 0.169 11.090 -1.0920 -2.1389 -3.9243 45262TIP3 H2 892 3.710 0.155 11.087 -0.8218 -1.7107 0.6216 45263TIP3 OH2 893 9.895 0.926 13.072 0.3825 -0.1265 -0.6450 45263TIP3 H1 894 9.955 0.852 13.064 -0.1945 -0.6755 0.0366 45263TIP3 H2 895 9.948 0.996 13.110 0.4421 -0.8079 0.5599 45264TIP3 OH2 896 5.117 11.447 4.237 -0.1677 -0.6417 0.0578 45264TIP3 H1 897 5.058 11.493 4.296 0.8323 0.4096 0.2773 45264TIP3 H2 898 5.107 11.492 4.153 -0.6941 -1.3593 -0.2746 45265TIP3 OH2 899 2.032 1.306 2.134 0.8398 0.1254 0.0296 45265TIP3 H1 900 2.069 1.354 2.208 0.4856 -1.5645 1.3730 45265TIP3 H2 901 2.066 1.217 2.144 0.0862 -0.3497 -1.3679 45266TIP3 OH2 902 8.387 8.149 1.564 0.3998 -0.7065 0.3632 45266TIP3 H1 903 8.428 8.126 1.481 0.7362 -0.6388 0.5078 45266TIP3 H2 904 8.449 8.210 1.605 0.1054 -0.5192 0.5380 45267TIP3 OH2 905 10.539 8.103 13.626 -0.4892 -0.1275 -0.3276 45267TIP3 H1 906 10.574 8.145 13.547 -0.0932 -0.3446 -0.2669 45267TIP3 H2 907 10.455 8.065 13.597 -1.0570 1.0446 -0.2836 45268TIP3 OH2 908 10.207 4.691 3.347 -0.9969 -0.3529 0.4131 45268TIP3 H1 909 10.272 4.624 3.323 -1.7136 -0.3290 -1.8678 45268TIP3 H2 910 10.125 4.642 3.358 -1.4477 0.0758 -0.9177 45269TIP3 OH2 911 11.082 8.792 12.265 -0.0385 -0.4844 -0.3452 45269TIP3 H1 912 11.008 8.789 12.326 0.2800 -0.9646 0.0199 45269TIP3 H2 913 11.052 8.849 12.194 -0.3951 0.1151 0.2789 45270TIP3 OH2 914 10.136 5.838 3.809 0.2156 -0.3471 -0.7206 45270TIP3 H1 915 10.178 5.897 3.747 0.5764 0.5061 0.3053 45270TIP3 H2 916 10.048 5.874 3.822 1.1229 1.2869 1.5166 45271TIP3 OH2 917 8.604 2.496 5.098 -0.2670 0.0963 0.2412 45271TIP3 H1 918 8.631 2.452 5.178 0.9627 -1.3045 -0.8880 45271TIP3 H2 919 8.509 2.505 5.105 -0.4087 -1.7486 1.0048 45272TIP3 OH2 920 10.821 0.678 9.779 0.4900 -0.9453 -0.5222 45272TIP3 H1 921 10.755 0.747 9.776 -0.2470 -1.5648 0.5989 45272TIP3 H2 922 10.798 0.620 9.706 0.4898 -0.5637 -0.8293 45273TIP3 OH2 923 9.025 3.679 4.341 -0.4539 0.2556 -0.0301 45273TIP3 H1 924 8.960 3.699 4.408 -0.0699 -4.3226 2.0714 45273TIP3 H2 925 9.109 3.698 4.383 -0.2238 -2.4150 0.9227 45274TIP3 OH2 926 3.582 1.461 1.584 0.3648 -0.1618 0.4675 45274TIP3 H1 927 3.647 1.522 1.620 -1.9387 1.5031 2.1080 45274TIP3 H2 928 3.600 1.378 1.629 0.2763 0.7569 2.2793 45275TIP3 OH2 929 10.564 3.636 10.626 -0.0146 0.1551 0.1308 45275TIP3 H1 930 10.503 3.710 10.631 -0.4075 0.2385 -3.3068 45275TIP3 H2 931 10.651 3.676 10.625 -0.0024 0.2445 2.0535 45276TIP3 OH2 932 4.261 2.884 4.058 0.1081 -0.5355 0.1631 45276TIP3 H1 933 4.215 2.904 3.976 0.4581 -0.0868 0.0732 45276TIP3 H2 934 4.255 2.788 4.066 0.6243 -0.6470 -0.7181 45277TIP3 OH2 935 2.214 6.829 13.792 0.6623 0.8821 0.0340 45277TIP3 H1 936 2.226 6.896 13.859 1.1278 -0.8467 1.7696 45277TIP3 H2 937 2.302 6.812 13.759 0.5314 1.2201 -0.4838 45278TIP3 OH2 938 0.871 2.188 10.821 -0.1968 -0.4992 -0.2359 45278TIP3 H1 939 0.849 2.254 10.887 -1.1619 1.8338 -2.6898 45278TIP3 H2 940 0.964 2.202 10.803 -0.5898 0.8656 -1.3534 45279TIP3 OH2 941 10.313 0.918 12.657 -0.3283 -0.1461 -0.0356 45279TIP3 H1 942 10.366 0.935 12.579 -2.5287 1.1632 -1.3619 45279TIP3 H2 943 10.350 0.975 12.724 0.8055 -0.3295 -0.4947 45280TIP3 OH2 944 3.473 1.534 0.486 0.0631 0.2051 -0.2087 45280TIP3 H1 945 3.410 1.564 0.552 -0.4918 -1.8236 0.2662 45280TIP3 H2 946 3.555 1.521 0.535 -0.1189 -0.4886 -0.0758 45281TIP3 OH2 947 12.152 3.611 2.019 -0.3568 0.0269 0.0697 45281TIP3 H1 948 12.141 3.575 2.107 0.9216 -0.4976 0.0289 45281TIP3 H2 949 12.197 3.694 2.033 -0.4028 0.0769 -0.0761 45282TIP3 OH2 950 10.293 6.442 0.195 -0.1951 0.7406 -0.3191 45282TIP3 H1 951 10.225 6.475 0.136 -0.3239 1.8899 0.4612 45282TIP3 H2 952 10.262 6.463 0.283 1.2167 1.4124 0.0526 45283TIP3 OH2 953 5.080 1.606 0.315 0.0708 -0.2187 -0.4441 45283TIP3 H1 954 5.096 1.688 0.362 1.3958 -0.1360 -0.9879 45283TIP3 H2 955 5.106 1.625 0.225 -2.2902 -0.4076 -1.2465 45284TIP3 OH2 956 2.057 4.658 1.866 0.7430 0.4599 -0.3063 45284TIP3 H1 957 2.104 4.741 1.857 -2.2427 2.2305 -1.3605 45284TIP3 H2 958 2.045 4.647 1.960 0.7338 1.5543 -0.1632 45285TIP3 OH2 959 4.026 1.751 2.182 -0.5713 -0.1250 -0.5014 45285TIP3 H1 960 4.113 1.716 2.202 -1.5734 -2.1045 0.7644 45285TIP3 H2 961 3.966 1.693 2.229 -2.6628 0.3935 -2.3762 45286TIP3 OH2 962 4.235 0.208 5.744 -0.2821 -0.0934 0.6683 45286TIP3 H1 963 4.169 0.230 5.677 0.8226 1.2434 -0.0228 45286TIP3 H2 964 4.260 0.118 5.723 -0.8745 -0.1289 0.0674 45287TIP3 OH2 965 6.949 3.802 4.307 -0.4855 0.1223 0.7310 45287TIP3 H1 966 6.857 3.825 4.298 -0.3969 0.3693 0.4371 45287TIP3 H2 967 6.996 3.874 4.266 -0.1087 0.5911 1.9370 45288TIP3 OH2 968 0.247 4.150 1.341 -0.2823 -0.1444 -0.2080 45288TIP3 H1 969 0.232 4.232 1.294 -0.4219 0.4537 0.8364 45288TIP3 H2 970 0.223 4.170 1.432 -0.5138 -1.4058 0.0267 45289TIP3 OH2 971 5.246 7.883 2.151 -0.5309 -0.2941 0.2377 45289TIP3 H1 972 5.225 7.945 2.081 -0.6556 0.7825 1.2000 45289TIP3 H2 973 5.282 7.807 2.105 -0.1682 0.5671 -0.9637 45290TIP3 OH2 974 3.527 11.453 12.808 0.0019 -0.7495 0.2192 45290TIP3 H1 975 3.531 11.381 12.871 -0.7454 -1.4617 -0.5186 45290TIP3 H2 976 3.526 11.410 12.723 0.7542 0.1881 -0.2812 45291TIP3 OH2 977 4.719 3.349 3.590 0.9323 -0.5466 0.0332 45291TIP3 H1 978 4.755 3.403 3.661 1.7319 -0.7691 -0.1935 45291TIP3 H2 979 4.727 3.259 3.621 1.6601 -0.6766 -0.4837 45292TIP3 OH2 980 7.329 2.022 12.938 -0.3929 -0.3560 -0.3262 45292TIP3 H1 981 7.239 2.042 12.965 -0.6693 1.0517 -2.1135 45292TIP3 H2 982 7.328 2.033 12.843 1.7224 -0.0988 -0.3527 45293TIP3 OH2 983 10.244 1.575 1.142 0.3255 -0.7846 0.2994 45293TIP3 H1 984 10.251 1.531 1.227 -1.6891 -1.6658 0.0827 45293TIP3 H2 985 10.311 1.534 1.088 2.1114 0.2639 1.5874 45294TIP3 OH2 986 0.599 6.312 12.340 0.5725 0.1357 -0.0777 45294TIP3 H1 987 0.674 6.363 12.310 1.8599 -0.0919 2.5056 45294TIP3 H2 988 0.569 6.357 12.419 0.9974 -2.3280 1.5995 45295TIP3 OH2 989 11.070 7.678 3.999 0.4990 -0.3638 0.5223 45295TIP3 H1 990 11.161 7.705 4.006 0.2225 0.9645 -0.5885 45295TIP3 H2 991 11.023 7.757 3.974 -0.8302 -1.2139 0.2201 45296TIP3 OH2 992 6.843 8.218 1.555 -0.9597 0.2579 -0.0422 45296TIP3 H1 993 6.898 8.246 1.628 0.5218 0.3659 -1.1522 45296TIP3 H2 994 6.903 8.212 1.480 -2.4290 0.1963 -1.2708 45297TIP3 OH2 995 0.748 7.701 10.408 -0.5172 0.2601 0.6064 45297TIP3 H1 996 0.702 7.785 10.413 -0.9804 0.1613 -1.1016 45297TIP3 H2 997 0.686 7.638 10.445 -1.4781 0.2568 -0.9037 45298TIP3 OH2 998 3.413 5.133 10.576 0.3789 0.0022 -0.6142 45298TIP3 H1 999 3.404 5.105 10.485 -0.2102 0.2824 -0.6491 45298TIP3 H2 1000 3.336 5.097 10.620 -0.6674 1.9058 -0.7557 45299TIP3 OH2 1001 6.037 1.915 11.682 -0.4774 0.3150 0.0412 45299TIP3 H1 1002 6.059 1.839 11.736 0.5018 0.8978 0.4893 45299TIP3 H2 1003 6.099 1.982 11.709 -0.7225 0.9842 -1.0079 45300TIP3 OH2 1004 8.917 3.582 1.754 0.3769 -0.2299 -0.2983 45300TIP3 H1 1005 8.919 3.558 1.846 -2.5892 -3.7846 -0.9324 45300TIP3 H2 1006 8.879 3.670 1.753 -0.7635 -0.6302 1.8742 45301TIP3 OH2 1007 6.516 1.879 4.072 -0.1273 -0.3157 0.3497 45301TIP3 H1 1008 6.443 1.837 4.118 -0.8749 -1.5114 -1.7793 45301TIP3 H2 1009 6.505 1.853 3.981 1.8078 1.1874 -0.3845 45302TIP3 OH2 1010 7.632 3.048 10.366 -0.2257 -0.6662 -0.6389 45302TIP3 H1 1011 7.650 2.999 10.286 1.9921 -0.5524 -0.2785 45302TIP3 H2 1012 7.564 3.111 10.341 0.6350 -0.4230 -2.5257 45303TIP3 OH2 1013 2.938 10.863 3.287 -0.1063 -0.0987 0.1300 45303TIP3 H1 1014 2.864 10.803 3.274 0.0189 -0.4351 0.9010 45303TIP3 H2 1015 2.985 10.861 3.204 -0.9553 0.1060 -0.3606 45304TIP3 OH2 1016 0.547 0.624 10.681 -0.4360 0.4615 -0.5835 45304TIP3 H1 1017 0.639 0.636 10.701 -0.9802 2.5288 1.0461 45304TIP3 H2 1018 0.542 0.540 10.637 1.8854 -0.8949 1.5343 45305TIP3 OH2 1019 5.655 2.641 5.198 -0.7046 0.1297 -0.1843 45305TIP3 H1 1020 5.703 2.559 5.184 1.5268 1.3918 -0.4448 45305TIP3 H2 1021 5.605 2.653 5.117 -3.5073 -2.4018 1.0145 45306TIP3 OH2 1022 11.962 10.406 13.485 -0.1891 0.2233 -0.1371 45306TIP3 H1 1023 11.870 10.414 13.460 -0.3197 0.4403 0.4080 45306TIP3 H2 1024 11.962 10.342 13.556 0.0347 0.4779 0.0949 45307TIP3 OH2 1025 1.413 1.183 10.894 0.1161 -0.0140 -0.1946 45307TIP3 H1 1026 1.391 1.176 10.801 -0.0040 -0.6172 -0.1251 45307TIP3 H2 1027 1.360 1.116 10.936 0.7773 -0.2996 0.2009 45308TIP3 OH2 1028 10.312 8.958 5.041 -0.0257 0.1068 -0.2808 45308TIP3 H1 1029 10.353 9.041 5.065 -0.3863 -0.1552 1.3402 45308TIP3 H2 1030 10.324 8.902 5.117 0.3159 -1.3966 -1.3856 45309TIP3 OH2 1031 0.808 7.395 3.436 -0.1958 -0.1674 -0.1679 45309TIP3 H1 1032 0.862 7.350 3.371 -0.1733 -1.0689 0.4610 45309TIP3 H2 1033 0.857 7.475 3.456 -0.6475 0.6163 -1.9176 45310TIP3 OH2 1034 2.195 4.921 3.395 0.4898 -0.2665 0.0758 45310TIP3 H1 1035 2.205 4.969 3.477 -1.8722 1.3889 -0.5177 45310TIP3 H2 1036 2.212 4.986 3.327 2.8655 -1.7195 -0.8516 45311TIP3 OH2 1037 0.840 8.102 10.147 0.3062 -0.6097 -0.4781 45311TIP3 H1 1038 0.836 8.177 10.088 -0.2908 -0.6156 -0.4553 45311TIP3 H2 1039 0.866 8.139 10.231 -3.2398 0.2052 0.4529 45312TIP3 OH2 1040 1.322 7.867 14.052 0.3364 -0.9302 0.0225 45312TIP3 H1 1041 1.344 7.782 14.015 1.6437 -0.3890 -0.5006 45312TIP3 H2 1042 1.404 7.917 14.048 -0.5994 0.6230 -0.4198 45313TIP3 OH2 1043 9.522 10.642 10.240 0.0375 -0.3245 0.1863 45313TIP3 H1 1044 9.604 10.604 10.271 0.5302 -0.3042 -1.0217 45313TIP3 H2 1045 9.466 10.646 10.318 1.4409 0.3744 1.2107 45314TIP3 OH2 1046 3.419 6.570 11.878 -0.3193 0.9781 -0.0814 45314TIP3 H1 1047 3.460 6.628 11.813 -0.7023 -0.0904 -1.3367 45314TIP3 H2 1048 3.370 6.629 11.935 -0.0704 1.9617 -0.8445 45315TIP3 OH2 1049 12.128 6.495 12.655 -0.3137 0.3112 -0.3263 45315TIP3 H1 1050 12.100 6.489 12.746 0.0413 0.7431 -0.1855 45315TIP3 H2 1051 12.102 6.583 12.628 0.4836 0.5513 -0.3307 45316TIP3 OH2 1052 6.733 7.710 3.089 0.1670 -0.0070 0.5840 45316TIP3 H1 1053 6.823 7.705 3.119 0.9793 1.6641 -1.3413 45316TIP3 H2 1054 6.719 7.629 3.039 1.6961 1.0192 -1.6772 45317TIP3 OH2 1055 8.040 11.560 0.159 0.0537 -0.0020 0.0511 45317TIP3 H1 1056 8.012 11.474 0.190 -0.3808 0.0330 -0.2439 45317TIP3 H2 1057 8.101 11.590 0.226 -1.5212 0.4579 1.3454 45318TIP3 OH2 1058 5.998 1.102 14.018 -0.1935 0.5175 -0.1388 45318TIP3 H1 1059 6.004 1.054 13.936 0.3008 1.5238 -0.7088 45318TIP3 H2 1060 5.923 1.063 14.064 0.6599 -1.2947 -0.2277 45319TIP3 OH2 1061 2.216 4.036 13.597 -0.5865 -0.3777 -0.3292 45319TIP3 H1 1062 2.164 3.963 13.563 -0.0337 -0.1259 -1.8233 45319TIP3 H2 1063 2.247 4.006 13.682 -1.9661 -1.0983 -0.0487 45320TIP3 OH2 1064 1.968 2.030 5.023 0.1111 -0.0343 0.3890 45320TIP3 H1 1065 1.999 2.118 5.042 -0.1743 -0.0847 1.1412 45320TIP3 H2 1066 2.032 1.994 4.962 -0.1224 0.9154 -0.4444 45321TIP3 OH2 1067 6.680 4.904 0.083 -0.3158 -0.1224 -0.0402 45321TIP3 H1 1068 6.733 4.972 0.041 1.3067 -0.3455 1.5132 45321TIP3 H2 1069 6.742 4.833 0.100 -0.9724 -0.2098 2.3178 45322TIP3 OH2 1070 5.309 8.494 12.752 0.2022 -0.6448 -0.2914 45322TIP3 H1 1071 5.301 8.478 12.658 1.4676 -1.2408 -0.3165 45322TIP3 H2 1072 5.402 8.514 12.765 -0.1435 0.4225 0.6941 45323TIP3 OH2 1073 0.881 4.175 12.988 0.0672 -0.4875 -0.2093 45323TIP3 H1 1074 0.920 4.154 12.904 -0.9313 0.3501 -0.9063 45323TIP3 H2 1075 0.927 4.119 13.051 1.9315 -0.0010 -1.0684 45324TIP3 OH2 1076 4.654 11.957 3.854 0.3671 -0.2530 -0.3612 45324TIP3 H1 1077 4.657 12.051 3.874 0.8108 -0.5307 0.9430 45324TIP3 H2 1078 4.692 11.950 3.767 -3.1404 1.1968 -2.1970 45325TIP3 OH2 1079 10.445 7.085 4.046 -0.0217 -0.2893 0.1712 45325TIP3 H1 1080 10.533 7.048 4.034 0.5568 1.1867 -0.3534 45325TIP3 H2 1081 10.460 7.166 4.094 -0.9107 0.8263 -1.3461 45326TIP3 OH2 1082 3.891 8.838 10.662 0.0946 -0.2382 0.0336 45326TIP3 H1 1083 3.846 8.824 10.745 -1.9061 1.3347 -0.7124 45326TIP3 H2 1084 3.896 8.751 10.621 -3.0083 -0.4030 -0.1722 45327TIP3 OH2 1085 1.821 0.029 14.198 -0.2068 0.4114 0.4267 45327TIP3 H1 1086 1.753 12.251 0.020 -1.7750 1.3961 -0.7443 45327TIP3 H2 1087 1.867 0.090 0.024 -1.3729 0.9034 0.8569 45328TIP3 OH2 1088 9.403 11.455 11.610 -0.2386 -0.5090 -0.5074 45328TIP3 H1 1089 9.308 11.462 11.600 -0.1759 2.5232 0.1952 45328TIP3 H2 1090 9.414 11.394 11.683 -1.6602 -0.7561 -0.4619 45329TIP3 OH2 1091 0.093 1.683 10.819 -0.1357 0.2815 0.6081 45329TIP3 H1 1092 0.047 1.618 10.766 0.7028 0.0513 0.1430 45329TIP3 H2 1093 0.129 1.745 10.755 3.7664 -1.7840 0.4697 45330TIP3 OH2 1094 5.371 2.286 13.578 -0.5462 -0.4299 0.2749 45330TIP3 H1 1095 5.351 2.224 13.509 1.4226 -0.4272 -0.3678 45330TIP3 H2 1096 5.301 2.351 13.574 -1.0209 -0.9952 -1.0025 45331TIP3 OH2 1097 2.427 3.651 10.952 0.4690 -0.2027 -0.1120 45331TIP3 H1 1098 2.509 3.620 10.913 0.7951 1.5287 -0.8836 45331TIP3 H2 1099 2.451 3.672 11.043 1.1463 1.1636 -0.5776 45332TIP3 OH2 1100 8.939 9.235 13.662 -0.1001 -0.2697 0.4203 45332TIP3 H1 1101 8.941 9.204 13.572 1.2786 1.1487 -0.0891 45332TIP3 H2 1102 8.890 9.168 13.710 -2.4190 -0.2019 -1.6723 45333TIP3 OH2 1103 0.425 4.787 12.104 0.5847 0.4422 -0.1760 45333TIP3 H1 1104 0.453 4.837 12.181 1.8040 0.3792 -0.5464 45333TIP3 H2 1105 0.504 4.782 12.050 -0.1140 0.0320 -1.1849 45334TIP3 OH2 1106 3.050 8.869 13.687 -0.5600 0.3224 0.5870 45334TIP3 H1 1107 3.079 8.950 13.729 -1.3709 -0.2033 2.2838 45334TIP3 H2 1108 3.090 8.871 13.601 0.9395 1.6544 1.2544 45335TIP3 OH2 1109 10.314 3.784 14.119 0.0012 -0.2539 -0.3495 45335TIP3 H1 1110 10.374 3.713 14.096 1.4997 0.5637 0.8399 45335TIP3 H2 1111 10.243 3.741 14.167 0.0106 -1.1385 -1.0979 45336TIP3 OH2 1112 9.492 5.777 13.496 0.1333 -1.3816 0.6000 45336TIP3 H1 1113 9.413 5.806 13.542 0.9713 -0.4623 1.5183 45336TIP3 H2 1114 9.543 5.730 13.562 1.2452 -0.2549 0.5753 45337TIP3 OH2 1115 5.997 1.667 4.705 0.2780 -0.2707 -0.3079 45337TIP3 H1 1116 5.993 1.742 4.765 1.0639 -0.6151 0.1835 45337TIP3 H2 1117 6.004 1.707 4.618 0.0435 0.2248 -0.1053 45338TIP3 OH2 1118 7.531 6.628 12.701 -0.1878 -0.3816 0.5994 45338TIP3 H1 1119 7.618 6.663 12.720 -1.6484 2.0757 3.8265 45338TIP3 H2 1120 7.485 6.699 12.657 -1.2165 -0.7400 1.0487 45339TIP3 OH2 1121 1.973 11.101 9.906 -0.3089 -0.5143 -0.5004 45339TIP3 H1 1122 1.987 11.167 9.974 -3.2792 -1.2903 1.0372 45339TIP3 H2 1123 1.969 11.152 9.824 0.5271 0.7911 0.2375 45340TIP3 OH2 1124 6.200 4.979 10.470 0.5690 0.5911 0.5703 45340TIP3 H1 1125 6.128 4.937 10.423 2.7219 -1.8147 -0.8622 45340TIP3 H2 1126 6.201 4.935 10.555 1.0905 -0.3265 0.1087 45341TIP3 OH2 1127 11.691 2.403 9.965 -0.2600 -0.4439 0.1267 45341TIP3 H1 1128 11.647 2.365 9.890 -1.1095 -0.9286 0.8500 45341TIP3 H2 1129 11.643 2.370 10.041 -0.0201 0.7855 0.8495 45342TIP3 OH2 1130 2.716 6.600 12.654 0.2356 -0.5488 0.0033 45342TIP3 H1 1131 2.649 6.607 12.587 0.5552 -1.8007 -0.4693 45342TIP3 H2 1132 2.700 6.515 12.696 1.7534 -1.0860 -0.4067 45343TIP3 OH2 1133 3.844 1.939 4.394 -0.0949 0.4160 0.4343 45343TIP3 H1 1134 3.764 1.899 4.428 -1.3465 0.9825 -1.6523 45343TIP3 H2 1135 3.813 2.010 4.337 1.9061 0.9144 -0.1035 45344TIP3 OH2 1136 3.752 10.165 1.418 -0.2072 0.3921 0.5464 45344TIP3 H1 1137 3.805 10.159 1.497 0.8436 0.1660 -0.1497 45344TIP3 H2 1138 3.796 10.106 1.356 -0.7442 0.9071 -0.3432 45345TIP3 OH2 1139 10.873 4.474 3.303 -0.2415 0.2346 -0.3333 45345TIP3 H1 1140 10.955 4.432 3.329 -0.1232 -0.5118 -1.7934 45345TIP3 H2 1141 10.805 4.416 3.336 -0.0753 -1.3396 -2.5637 45346TIP3 OH2 1142 11.349 1.401 10.090 -0.2787 -0.1264 -0.1145 45346TIP3 H1 1143 11.271 1.403 10.034 -0.5797 1.6914 0.3101 45346TIP3 H2 1144 11.351 1.487 10.132 2.4909 0.2853 -0.8510 45347TIP3 OH2 1145 6.842 2.838 0.793 -0.2957 0.0189 -0.3684 45347TIP3 H1 1146 6.868 2.910 0.851 0.5598 -0.3181 -0.3195 45347TIP3 H2 1147 6.920 2.783 0.788 -1.0944 -1.1589 -0.0270 45348TIP3 OH2 1148 9.627 2.408 3.058 -0.1175 -0.0709 -0.0859 45348TIP3 H1 1149 9.628 2.351 2.980 -0.2409 0.2163 -0.2993 45348TIP3 H2 1150 9.718 2.409 3.088 -0.0615 -0.1485 -0.2505 45349TIP3 OH2 1151 1.379 9.767 4.772 -0.2584 -0.6232 0.1417 45349TIP3 H1 1152 1.315 9.779 4.842 0.5578 -1.5440 1.0753 45349TIP3 H2 1153 1.336 9.803 4.694 -1.8365 -1.0570 0.7739 45350TIP3 OH2 1154 4.901 10.062 9.586 0.2203 -0.8568 0.6405 45350TIP3 H1 1155 4.824 10.009 9.567 0.9416 -1.8635 0.4638 45350TIP3 H2 1156 4.888 10.093 9.675 0.4882 -2.6113 1.3340 45351TIP3 OH2 1157 5.999 9.537 0.779 0.5899 -0.3852 0.2092 45351TIP3 H1 1158 5.985 9.627 0.752 -1.0453 -0.7494 -0.2763 45351TIP3 H2 1159 6.081 9.512 0.736 0.5198 0.5423 -0.4988 45352TIP3 OH2 1160 8.315 9.404 1.728 -0.2542 0.0139 -0.8787 45352TIP3 H1 1161 8.241 9.405 1.668 0.4616 1.2885 -1.8000 45352TIP3 H2 1162 8.384 9.360 1.680 -1.0380 -3.4395 0.8777 45353TIP3 OH2 1163 1.266 5.938 13.450 0.2966 -0.0509 1.1550 45353TIP3 H1 1164 1.357 5.939 13.420 0.7863 -1.0492 2.5106 45353TIP3 H2 1165 1.218 5.988 13.384 1.5477 -0.9470 -0.4845 45354TIP3 OH2 1166 5.282 8.843 9.588 0.4677 -0.1299 -0.7389 45354TIP3 H1 1167 5.305 8.751 9.605 1.8484 0.0954 -1.2703 45354TIP3 H2 1168 5.299 8.855 9.495 -0.3609 0.4952 -0.8198 45355TIP3 OH2 1169 5.806 3.666 2.224 -0.2006 0.2260 -0.3275 45355TIP3 H1 1170 5.731 3.716 2.254 0.1446 0.6374 -0.1537 45355TIP3 H2 1171 5.813 3.688 2.131 0.6863 1.4491 0.0141 45356TIP3 OH2 1172 4.185 7.928 1.214 -0.1498 0.2352 -0.1561 45356TIP3 H1 1173 4.157 7.849 1.260 1.0293 -0.7571 -1.0785 45356TIP3 H2 1174 4.275 7.909 1.185 -0.5185 1.1492 -2.0854 45357TIP3 OH2 1175 6.376 11.659 3.035 -0.3780 0.1496 0.2387 45357TIP3 H1 1176 6.471 11.649 3.039 -0.4825 -0.5922 1.2903 45357TIP3 H2 1177 6.361 11.752 3.047 0.3584 0.9645 -3.7774 45358TIP3 OH2 1178 0.198 5.722 3.806 -0.3427 0.0535 -0.9495 45358TIP3 H1 1179 0.257 5.796 3.797 1.0303 -1.1483 -2.3554 45358TIP3 H2 1180 0.125 5.756 3.858 0.9688 1.9333 -0.2136 45359TIP3 OH2 1181 2.448 12.215 3.386 0.0925 -0.4635 -0.2844 45359TIP3 H1 1182 2.438 12.253 3.474 0.7945 0.2155 -0.4906 45359TIP3 H2 1183 2.377 12.152 3.380 -0.2889 -0.1410 0.5806 45360TIP3 OH2 1184 9.056 4.919 4.023 0.0526 0.6823 -0.1622 45360TIP3 H1 1185 8.982 4.975 3.999 0.7467 0.9100 -1.8889 45360TIP3 H2 1186 9.095 4.962 4.099 -1.4728 0.6340 0.6879 45361TIP3 OH2 1187 1.447 3.355 12.212 0.4033 -0.2052 0.2517 45361TIP3 H1 1188 1.393 3.345 12.291 0.5696 -2.1471 0.1685 45361TIP3 H2 1189 1.533 3.320 12.238 1.1228 1.2006 -0.1507 45362TIP3 OH2 1190 8.123 10.809 0.397 -0.6089 0.5996 -0.1582 45362TIP3 H1 1191 8.192 10.873 0.379 3.3711 -2.4280 2.5436 45362TIP3 H2 1192 8.131 10.744 0.327 -0.3062 0.0111 0.4023 45363TIP3 OH2 1193 2.141 9.589 1.409 0.4572 0.5641 0.5080 45363TIP3 H1 1194 2.235 9.577 1.425 0.4169 -0.7974 -0.0725 45363TIP3 H2 1195 2.123 9.533 1.333 -1.0410 -0.1696 1.3514 45364TIP3 OH2 1196 7.252 11.141 11.822 0.5877 0.9290 -0.4723 45364TIP3 H1 1197 7.200 11.220 11.818 0.1039 0.6578 0.2776 45364TIP3 H2 1198 7.343 11.172 11.821 0.4198 1.4094 -1.5880 45365TIP3 OH2 1199 0.558 11.506 0.224 0.2810 -0.0138 0.2887 45365TIP3 H1 1200 0.621 11.476 0.158 -0.4567 1.2751 -1.0505 45365TIP3 H2 1201 0.573 11.600 0.232 0.1819 -0.0965 1.8020 45366TIP3 OH2 1202 5.994 6.200 0.266 -0.4175 0.0059 -0.1952 45366TIP3 H1 1203 5.946 6.227 0.187 -0.7929 2.3427 0.7518 45366TIP3 H2 1204 6.086 6.214 0.243 -0.6092 2.9970 0.4542 45367TIP3 OH2 1205 5.680 1.292 11.363 0.0164 0.0092 0.2607 45367TIP3 H1 1206 5.735 1.369 11.378 -1.1158 0.5431 2.1327 45367TIP3 H2 1207 5.710 1.229 11.429 1.0031 -1.2360 -1.3249 45368TIP3 OH2 1208 10.318 9.379 3.492 -0.5001 0.1175 0.0346 45368TIP3 H1 1209 10.268 9.396 3.412 -1.4091 1.1055 0.7844 45368TIP3 H2 1210 10.370 9.458 3.506 -0.2877 -0.0807 0.3843 45369TIP3 OH2 1211 2.347 8.260 10.814 -0.2826 0.3685 0.4037 45369TIP3 H1 1212 2.304 8.318 10.751 -0.4278 0.6792 0.7825 45369TIP3 H2 1213 2.369 8.317 10.888 -1.6436 -0.3032 1.3822 45370TIP3 OH2 1214 5.304 11.585 13.462 0.8903 0.2262 0.2696 45370TIP3 H1 1215 5.400 11.583 13.458 0.8679 -1.0272 -0.2136 45370TIP3 H2 1216 5.283 11.550 13.549 0.8702 -0.3774 0.0300 45371TIP3 OH2 1217 1.738 1.031 12.400 -0.5783 0.3539 -0.3678 45371TIP3 H1 1218 1.712 1.123 12.408 -0.6368 0.4325 -1.3260 45371TIP3 H2 1219 1.683 0.985 12.463 -2.3051 0.6545 -1.5915 45372TIP3 OH2 1220 5.840 8.493 12.001 -0.1090 0.3069 -0.2285 45372TIP3 H1 1221 5.763 8.544 12.027 -0.6025 -1.2773 1.6172 45372TIP3 H2 1222 5.806 8.408 11.973 0.8597 0.1857 -1.1406 45373TIP3 OH2 1223 5.746 4.168 9.341 -0.0984 0.1736 -0.0836 45373TIP3 H1 1224 5.773 4.151 9.431 -1.6882 -1.3127 0.1580 45373TIP3 H2 1225 5.811 4.231 9.309 0.3920 0.9115 2.1415 45374TIP3 OH2 1226 1.708 10.990 13.658 0.2562 0.2021 -0.1283 45374TIP3 H1 1227 1.647 10.977 13.731 0.8832 -1.0330 0.1975 45374TIP3 H2 1228 1.660 10.958 13.581 0.1495 0.0911 -0.0179 45375TIP3 OH2 1229 6.665 3.621 0.386 -0.0856 -0.1875 -0.1650 45375TIP3 H1 1230 6.727 3.573 0.331 0.0273 1.2909 -1.3918 45375TIP3 H2 1231 6.593 3.645 0.327 -1.4016 -1.0610 1.0229 45376TIP3 OH2 1232 7.203 9.531 11.190 -0.0986 -0.2281 0.1997 45376TIP3 H1 1233 7.254 9.612 11.194 1.4267 -1.1495 0.2245 45376TIP3 H2 1234 7.269 9.462 11.192 -1.2052 -1.4654 -2.1747 45377TIP3 OH2 1235 5.263 9.564 12.249 -0.1852 0.1027 -0.0479 45377TIP3 H1 1236 5.304 9.614 12.320 0.2964 0.6567 -0.7020 45377TIP3 H2 1237 5.178 9.538 12.283 -0.0173 0.4979 0.6739 45378TIP3 OH2 1238 3.210 10.772 13.548 0.4297 0.2535 0.3763 45378TIP3 H1 1239 3.194 10.866 13.540 2.2450 0.5038 -0.9438 45378TIP3 H2 1240 3.123 10.734 13.557 -0.3606 2.0285 0.7430 45379TIP3 OH2 1241 6.101 8.864 4.831 -0.4037 0.0665 -0.3970 45379TIP3 H1 1242 6.149 8.792 4.873 0.8568 -0.5996 -2.7501 45379TIP3 H2 1243 6.034 8.889 4.894 0.3038 -1.9327 1.2605 45380TIP3 OH2 1244 5.502 3.226 11.465 -0.1965 0.3284 -0.0762 45380TIP3 H1 1245 5.545 3.143 11.445 0.2953 1.0008 -2.0415 45380TIP3 H2 1246 5.570 3.292 11.453 -1.2026 1.2227 -1.1137 45381TIP3 OH2 1247 8.213 10.963 10.466 0.4698 -0.7393 -0.4291 45381TIP3 H1 1248 8.183 10.985 10.378 -0.0386 -0.8352 -0.2770 45381TIP3 H2 1249 8.279 10.895 10.452 1.7097 0.4761 -0.8766 45382TIP3 OH2 1250 9.495 8.391 12.754 0.4167 -0.2294 0.3597 45382TIP3 H1 1251 9.473 8.423 12.841 0.2159 2.7438 -0.6703 45382TIP3 H2 1252 9.517 8.299 12.767 -2.1405 -0.6003 3.1167 45383TIP3 OH2 1253 11.209 3.905 3.735 0.2178 -0.0773 -0.1465 45383TIP3 H1 1254 11.114 3.912 3.728 0.0412 -1.9961 -0.2283 45383TIP3 H2 1255 11.238 3.875 3.648 0.7484 -0.6126 0.2041 45384TIP3 OH2 1256 8.301 2.459 13.675 0.0757 -0.6348 -0.4416 45384TIP3 H1 1257 8.389 2.430 13.698 -0.3016 -1.5633 -0.1077 45384TIP3 H2 1258 8.310 2.495 13.587 0.9414 0.0394 -0.0907 45385TIP3 OH2 1259 1.634 11.770 3.278 -0.1559 -1.1338 -0.3001 45385TIP3 H1 1260 1.681 11.728 3.350 -1.3439 -0.8166 0.6970 45385TIP3 H2 1261 1.640 11.707 3.205 0.1583 -1.9420 0.4059 45386TIP3 OH2 1262 7.180 2.779 1.517 -0.4029 0.4265 0.2325 45386TIP3 H1 1263 7.145 2.848 1.573 -1.6451 0.7400 -0.8839 45386TIP3 H2 1264 7.115 2.709 1.522 -0.9804 0.7909 -1.4278 45387TIP3 OH2 1265 1.920 4.595 11.576 -0.8657 -0.1131 0.1057 45387TIP3 H1 1266 1.892 4.638 11.657 0.5686 -0.0112 0.5663 45387TIP3 H2 1267 1.988 4.534 11.603 -1.1203 -0.8562 -0.8924 45388TIP3 OH2 1268 0.108 2.455 13.373 -0.3188 -0.1951 1.3206 45388TIP3 H1 1269 0.123 2.545 13.401 -1.2904 0.5219 -0.3270 45388TIP3 H2 1270 0.013 2.443 13.380 -0.4838 -0.2982 -0.6112 45389TIP3 OH2 1271 6.167 4.505 2.464 0.1669 0.0436 -0.4193 45389TIP3 H1 1272 6.109 4.445 2.416 1.9279 -1.0225 -1.3583 45389TIP3 H2 1273 6.161 4.476 2.555 -1.0568 0.2208 -0.4259 45390TIP3 OH2 1274 0.401 9.038 2.276 0.5427 -0.5894 -0.1828 45390TIP3 H1 1275 0.439 8.960 2.317 -1.1349 -1.7747 -0.8037 45390TIP3 H2 1276 0.336 9.070 2.340 -0.3700 -1.0376 -0.8693 45391TIP3 OH2 1277 0.906 9.100 1.006 0.1880 0.7023 0.7069 45391TIP3 H1 1278 0.909 9.089 0.911 -0.0763 1.3168 0.6177 45391TIP3 H2 1279 0.867 9.020 1.039 -0.4850 0.8238 0.2203 45392TIP3 OH2 1280 10.588 4.811 3.680 -0.2370 -0.3023 0.2543 45392TIP3 H1 1281 10.663 4.773 3.634 -2.1237 -2.2076 -1.5030 45392TIP3 H2 1282 10.557 4.740 3.736 2.2272 2.0333 5.2694 45393TIP3 OH2 1283 5.904 3.969 11.337 -0.3193 0.9011 0.0510 45393TIP3 H1 1284 5.823 3.919 11.328 -0.5925 1.1193 1.2108 45393TIP3 H2 1285 5.877 4.054 11.369 0.3884 0.8752 0.7422 45394TIP3 OH2 1286 5.062 7.548 9.946 0.0250 -0.3748 0.2992 45394TIP3 H1 1287 5.077 7.640 9.968 1.3583 -0.1989 -1.1813 45394TIP3 H2 1288 4.983 7.524 9.996 -0.7871 1.7636 0.1576 45395TIP3 OH2 1289 4.471 12.129 1.781 -0.0698 -0.1253 -0.8421 45395TIP3 H1 1290 4.420 12.208 1.761 -0.8495 -0.0719 1.1741 45395TIP3 H2 1291 4.558 12.161 1.801 -0.3123 0.2004 -0.3037 45396TIP3 OH2 1292 8.304 7.771 9.469 0.2757 0.1970 0.1535 45396TIP3 H1 1293 8.330 7.680 9.463 0.4293 0.3066 -1.1388 45396TIP3 H2 1294 8.237 7.781 9.400 -2.3432 0.2217 2.5052 45397TIP3 OH2 1295 8.402 1.407 11.596 0.4902 0.3007 -0.4128 45397TIP3 H1 1296 8.335 1.343 11.570 0.5493 0.3399 -0.6685 45397TIP3 H2 1297 8.482 1.354 11.606 -0.1217 -0.2201 2.5637 45398TIP3 OH2 1298 10.554 1.835 2.554 -0.6473 -0.2276 0.5982 45398TIP3 H1 1299 10.621 1.901 2.536 2.1924 -2.9086 0.6038 45398TIP3 H2 1300 10.492 1.844 2.482 0.3619 1.5194 -0.1252 45399TIP3 OH2 1301 2.444 11.405 12.591 0.2369 -0.0012 0.2752 45399TIP3 H1 1302 2.474 11.495 12.600 -0.0844 0.0495 0.8927 45399TIP3 H2 1303 2.349 11.411 12.581 0.1798 -0.2796 0.6038 45400TIP3 OH2 1304 6.669 10.089 11.301 -0.1474 0.4565 -0.3001 45400TIP3 H1 1305 6.588 10.048 11.331 -0.8540 1.6661 -0.4900 45400TIP3 H2 1306 6.663 10.086 11.206 -1.2019 2.7600 -0.3788 45401TIP3 OH2 1307 9.205 4.937 0.413 0.1865 0.7385 0.1277 45401TIP3 H1 1308 9.223 4.933 0.319 -1.7390 0.3731 -0.2661 45401TIP3 H2 1309 9.287 4.969 0.451 1.7352 -1.1222 -1.4031 45402TIP3 OH2 1310 2.171 1.813 4.712 -0.1090 0.5100 -0.3840 45402TIP3 H1 1311 2.250 1.822 4.660 -0.1521 -1.3428 -0.8404 45402TIP3 H2 1312 2.198 1.763 4.789 -0.6784 0.5142 -0.1732 45403TIP3 OH2 1313 10.906 11.913 12.467 0.0109 0.0651 -0.3906 45403TIP3 H1 1314 10.925 12.002 12.495 0.4697 -0.3515 0.6950 45403TIP3 H2 1315 10.965 11.859 12.519 -0.6884 -0.9183 -0.5921 45404TIP3 OH2 1316 3.421 7.328 11.674 0.1456 -0.0664 0.3370 45404TIP3 H1 1317 3.445 7.420 11.686 -0.0977 0.1614 -0.8107 45404TIP3 H2 1318 3.495 7.290 11.626 -0.3445 -0.1354 -0.3764 45405TIP3 OH2 1319 7.476 2.903 9.588 -0.2794 -0.1980 -0.5066 45405TIP3 H1 1320 7.457 2.990 9.554 1.2080 -0.3981 -1.9595 45405TIP3 H2 1321 7.437 2.843 9.524 1.9195 -0.5726 -1.5988 45406TIP3 OH2 1322 1.861 0.244 8.963 0.0671 -0.2572 -0.0642 45406TIP3 H1 1323 1.789 0.276 8.910 -0.5550 -0.6001 0.5558 45406TIP3 H2 1324 1.863 0.149 8.948 1.2009 -0.1068 -1.0446 45407TIP3 OH2 1325 9.781 2.682 2.557 -0.6828 -0.1465 0.2812 45407TIP3 H1 1326 9.771 2.685 2.462 -0.1930 -0.6952 0.2081 45407TIP3 H2 1327 9.694 2.657 2.589 -0.4266 -1.6895 -0.1474 45408TIP3 OH2 1328 10.600 5.571 5.634 0.2163 0.0110 -0.3873 45408TIP3 H1 1329 10.518 5.529 5.609 1.1401 -2.6435 0.6689 45408TIP3 H2 1330 10.602 5.652 5.584 -3.5160 0.7403 0.3396 45409TIP3 OH2 1331 7.641 5.813 9.105 -0.0774 0.2736 -0.3599 45409TIP3 H1 1332 7.629 5.908 9.099 2.9894 0.8275 0.6020 45409TIP3 H2 1333 7.675 5.788 9.019 0.0685 0.1960 -0.2792 45410TIP3 OH2 1334 4.117 6.153 13.131 0.3849 0.4624 -0.1852 45410TIP3 H1 1335 4.198 6.164 13.180 0.6159 -0.2746 -0.3845 45410TIP3 H2 1336 4.064 6.229 13.155 1.9685 2.1866 -1.7858 45411TIP3 OH2 1337 7.662 8.865 10.017 0.0862 0.0424 0.2663 45411TIP3 H1 1338 7.603 8.901 10.083 1.4159 0.6063 1.1686 45411TIP3 H2 1339 7.655 8.926 9.943 -1.5827 -0.7172 -0.2725 45412TIP3 OH2 1340 2.333 0.364 13.255 -0.6237 0.1303 -0.0813 45412TIP3 H1 1341 2.302 0.421 13.326 -0.9928 0.5738 -0.5918 45412TIP3 H2 1342 2.285 0.282 13.268 0.4629 -0.3570 1.1041 45413TIP3 OH2 1343 2.687 4.206 11.487 -0.2663 0.4318 -0.0220 45413TIP3 H1 1344 2.720 4.173 11.571 -1.0305 1.2414 0.6170 45413TIP3 H2 1345 2.759 4.193 11.426 0.9350 1.3525 1.1370 45414TIP3 OH2 1346 1.782 7.770 13.337 -0.4837 0.0601 0.1620 45414TIP3 H1 1347 1.783 7.795 13.430 -0.5095 -0.6837 0.3694 45414TIP3 H2 1348 1.750 7.680 13.337 1.2515 -0.5975 -0.4028 45415TIP3 OH2 1349 7.785 9.748 2.719 -0.1431 -0.1002 0.1715 45415TIP3 H1 1350 7.790 9.817 2.653 -2.0934 2.0865 2.0973 45415TIP3 H2 1351 7.726 9.683 2.682 -1.9855 1.5545 0.0349 45416TIP3 OH2 1352 2.207 12.175 9.505 -0.1166 0.3291 -0.0715 45416TIP3 H1 1353 2.209 12.128 9.422 -0.9406 1.8761 -1.0284 45416TIP3 H2 1354 2.253 12.257 9.487 0.3593 0.3713 1.2323 45417TIP3 OH2 1355 1.410 5.893 0.331 -0.0266 0.0039 0.3818 45417TIP3 H1 1356 1.488 5.843 0.306 -0.7241 -1.5157 1.0735 45417TIP3 H2 1357 1.365 5.910 0.248 1.3016 1.4171 -0.0873 45418TIP3 OH2 1358 4.776 12.235 9.743 0.1256 0.0921 0.4168 45418TIP3 H1 1359 4.739 12.207 9.659 -1.5784 1.0964 0.7798 45418TIP3 H2 1360 4.701 12.237 9.803 1.1389 0.3046 1.7267 45419TIP3 OH2 1361 10.804 7.512 12.704 -0.2181 0.4579 -0.1833 45419TIP3 H1 1362 10.857 7.525 12.625 1.3631 -1.2860 0.5289 45419TIP3 H2 1363 10.846 7.568 12.770 -0.5575 0.6747 -0.1485 45420TIP3 OH2 1364 12.214 7.907 4.449 0.1354 0.2990 0.3639 45420TIP3 H1 1365 12.204 7.984 4.504 2.5555 -0.3907 1.9778 45420TIP3 H2 1366 12.253 7.841 4.508 1.0526 -1.1220 -1.7113 45421TIP3 OH2 1367 2.609 0.397 13.263 0.3203 0.5919 0.4832 45421TIP3 H1 1368 2.514 0.410 13.269 0.1946 0.4579 -0.8625 45421TIP3 H2 1369 2.637 0.457 13.194 1.1170 0.2035 0.4530 45422TIP3 OH2 1370 6.356 1.988 14.202 0.3023 -0.6020 0.0168 45422TIP3 H1 1371 6.329 2.049 0.036 -1.3799 -1.4109 0.1203 45422TIP3 H2 1372 6.434 2.028 14.163 -0.9326 1.7911 -0.1820 45423TIP3 OH2 1373 10.390 3.853 9.908 0.0300 -0.2412 -0.3387 45423TIP3 H1 1374 10.481 3.824 9.903 -0.9441 -3.6218 -0.9587 45423TIP3 H2 1375 10.363 3.832 9.997 0.0356 1.5323 0.1118 45424TIP3 OH2 1376 12.051 2.577 2.553 -0.1574 -0.1289 -0.1711 45424TIP3 H1 1377 11.985 2.522 2.511 1.0945 -2.0452 0.2525 45424TIP3 H2 1378 12.063 2.538 2.640 0.0251 1.4782 0.5662 45425TIP3 OH2 1379 10.241 6.648 3.910 0.2475 0.4385 -0.0417 45425TIP3 H1 1380 10.335 6.662 3.919 0.2696 -0.7364 2.1791 45425TIP3 H2 1381 10.228 6.634 3.816 2.3678 0.0924 -0.3311 45426TIP3 OH2 1382 6.766 11.457 11.258 -0.6473 0.6740 0.1541 45426TIP3 H1 1383 6.830 11.526 11.241 0.6019 -0.7168 -1.1093 45426TIP3 H2 1384 6.725 11.441 11.174 -0.9450 -0.1092 0.4419 45427TIP3 OH2 1385 6.484 6.151 1.853 -0.1273 0.5261 -0.1468 45427TIP3 H1 1386 6.449 6.063 1.866 0.5018 0.0624 -1.4167 45427TIP3 H2 1387 6.416 6.197 1.802 1.0411 -0.4140 -2.7249 45428TIP3 OH2 1388 3.946 1.496 1.262 -0.0342 0.1654 0.3722 45428TIP3 H1 1389 3.946 1.572 1.321 -1.7280 0.8576 -0.4608 45428TIP3 H2 1390 3.954 1.421 1.321 0.6163 0.9317 1.2991 45429TIP3 OH2 1391 7.509 7.835 13.410 -0.0419 -0.4629 0.1773 45429TIP3 H1 1392 7.534 7.826 13.318 0.2349 0.2686 0.1828 45429TIP3 H2 1393 7.416 7.811 13.412 -0.7744 2.0419 -0.7542 45430TIP3 OH2 1394 8.563 1.956 9.651 0.2533 -0.1051 -0.1227 45430TIP3 H1 1395 8.562 1.930 9.743 1.2481 0.1129 -0.0362 45430TIP3 H2 1396 8.470 1.961 9.627 -0.0209 -2.3691 0.2209 45431TIP3 OH2 1397 4.438 10.634 5.454 0.8564 -0.2687 -0.2148 45431TIP3 H1 1398 4.399 10.719 5.432 -1.4166 -1.4783 -1.2818 45431TIP3 H2 1399 4.509 10.624 5.392 -0.4910 -0.1902 -1.8557 45432TIP3 OH2 1400 6.034 1.130 0.890 0.4456 0.4520 0.2353 45432TIP3 H1 1401 6.103 1.159 0.831 -0.1231 0.4126 -0.4645 45432TIP3 H2 1402 5.990 1.059 0.843 -0.0827 0.4916 0.6602 45433TIP3 OH2 1403 6.406 8.134 13.551 0.7820 -0.3177 0.7636 45433TIP3 H1 1404 6.495 8.158 13.577 1.3336 -1.7629 0.3034 45433TIP3 H2 1405 6.369 8.215 13.515 2.2048 0.1041 0.1891 45434TIP3 OH2 1406 8.933 10.478 1.675 -0.2141 0.5403 0.4787 45434TIP3 H1 1407 8.839 10.486 1.693 -0.8345 -0.1371 -1.9957 45434TIP3 H2 1408 8.955 10.560 1.630 -0.3684 -0.4686 -1.5366 45435TIP3 OH2 1409 7.518 2.735 10.949 0.5430 -0.0858 -0.1073 45435TIP3 H1 1410 7.518 2.750 10.854 1.7651 0.4863 -0.0443 45435TIP3 H2 1411 7.430 2.702 10.968 0.8431 -2.0493 -1.7149 45436TIP3 OH2 1412 11.563 0.028 11.848 0.0842 0.0934 0.0019 45436TIP3 H1 1413 11.516 0.100 11.891 2.7533 0.8152 1.9497 45436TIP3 H2 1414 11.613 12.248 11.918 1.0525 -1.7036 -1.6505 45437TIP3 OH2 1415 7.014 10.115 14.173 -0.0960 -0.2524 -0.3558 45437TIP3 H1 1416 6.938 10.164 14.142 -0.3513 0.7242 1.6281 45437TIP3 H2 1417 7.082 10.181 14.187 1.3968 -1.1791 -2.6698 45438TIP3 OH2 1418 11.567 6.582 13.333 0.0948 -0.0060 0.4497 45438TIP3 H1 1419 11.579 6.676 13.316 -1.0640 0.2545 0.9451 45438TIP3 H2 1420 11.597 6.540 13.253 -0.2640 0.8645 -0.1670 45439TIP3 OH2 1421 11.791 0.330 10.151 0.5991 -0.1264 0.4787 45439TIP3 H1 1422 11.808 0.368 10.237 0.2169 1.3848 -0.0654 45439TIP3 H2 1423 11.776 0.406 10.094 -0.9577 -1.1195 -0.5350 45440TIP3 OH2 1424 10.004 11.199 10.278 -0.1832 0.2889 -0.0324 45440TIP3 H1 1425 10.091 11.161 10.280 -0.9437 -1.5367 0.3313 45440TIP3 H2 1426 9.946 11.126 10.256 -1.7957 1.0872 1.3514 45441TIP3 OH2 1427 3.658 0.335 1.631 -0.0854 -0.2674 -0.5237 45441TIP3 H1 1428 3.679 0.343 1.538 -0.8705 1.8223 -0.5715 45441TIP3 H2 1429 3.566 0.308 1.633 -0.7440 1.8253 -0.4181 45442TIP3 OH2 1430 3.147 8.669 1.735 -0.1393 -0.0467 -0.2741 45442TIP3 H1 1431 3.086 8.625 1.676 0.2288 -2.7903 1.2339 45442TIP3 H2 1432 3.100 8.677 1.818 0.6405 0.2338 0.1566 45443TIP3 OH2 1433 0.561 3.926 8.590 0.6299 0.7075 -0.2494 45443TIP3 H1 1434 0.654 3.904 8.583 0.6851 0.8244 0.0762 45443TIP3 H2 1435 0.560 4.022 8.594 0.5304 0.6906 0.2013 45444TIP3 OH2 1436 8.576 1.488 4.780 -0.4130 -0.0621 0.0820 45444TIP3 H1 1437 8.481 1.476 4.788 -0.6299 2.0301 2.0552 45444TIP3 H2 1438 8.607 1.410 4.735 -3.0187 -1.0030 -0.2683 45445TIP3 OH2 1439 7.648 5.731 12.937 -0.0223 0.0865 0.1478 45445TIP3 H1 1440 7.689 5.664 12.882 -1.9614 -0.7929 -0.3401 45445TIP3 H2 1441 7.720 5.787 12.966 1.3128 -0.6021 -1.6709 45446TIP3 OH2 1442 10.585 5.409 2.400 0.2191 -0.6806 -0.5248 45446TIP3 H1 1443 10.645 5.457 2.343 -0.4349 0.7781 -0.0413 45446TIP3 H2 1444 10.555 5.336 2.347 1.3662 -0.6510 -1.2421 45447TIP3 OH2 1445 9.890 1.368 8.730 0.0982 0.4368 -0.4648 45447TIP3 H1 1446 9.870 1.318 8.809 0.0618 1.0331 -0.0907 45447TIP3 H2 1447 9.824 1.438 8.728 0.2152 0.5405 -0.9201 45448TIP3 OH2 1448 9.845 7.779 12.672 -0.1193 -0.3091 0.0312 45448TIP3 H1 1449 9.811 7.710 12.616 1.2338 -2.4101 1.6287 45448TIP3 H2 1450 9.771 7.837 12.688 -0.6925 0.0279 -3.3123 45449TIP3 OH2 1451 0.270 9.476 11.147 -0.0209 0.1164 0.3353 45449TIP3 H1 1452 0.210 9.490 11.220 2.3217 3.1811 1.9368 45449TIP3 H2 1453 0.286 9.564 11.112 2.7415 -0.6395 -0.5866 45450TIP3 OH2 1454 11.432 7.244 8.828 0.6927 -0.5046 -0.4684 45450TIP3 H1 1455 11.505 7.218 8.772 -0.0876 -3.2517 -0.3778 45450TIP3 H2 1456 11.355 7.231 8.774 0.0335 -1.7363 0.7052 45451TIP3 OH2 1457 0.808 1.197 0.138 -0.3766 0.4730 0.5340 45451TIP3 H1 1458 0.755 1.152 0.204 1.3910 -1.0211 1.0185 45451TIP3 H2 1459 0.784 1.155 0.056 0.8281 -1.0620 0.9093 45452TIP3 OH2 1460 2.686 7.647 10.809 -0.6122 -0.3251 0.6219 45452TIP3 H1 1461 2.686 7.646 10.905 -0.5327 1.5514 0.6941 45452TIP3 H2 1462 2.609 7.596 10.785 -0.2222 -1.4491 1.6465 45453TIP3 OH2 1463 7.164 0.593 3.362 -0.1888 -0.0711 0.0633 45453TIP3 H1 1464 7.182 0.551 3.446 2.5292 0.3641 -0.2284 45453TIP3 H2 1465 7.155 0.686 3.382 1.0010 0.1034 -0.1749 45454TIP3 OH2 1466 1.120 9.706 2.640 0.2897 0.0959 -0.1145 45454TIP3 H1 1467 1.130 9.624 2.591 -1.0023 0.9827 -1.9855 45454TIP3 H2 1468 1.156 9.687 2.726 0.7258 -2.2042 -0.7397 45455TIP3 OH2 1469 2.444 3.976 4.834 -0.3127 0.4870 0.8465 45455TIP3 H1 1470 2.539 3.976 4.819 -0.4933 -1.2629 -0.5595 45455TIP3 H2 1471 2.425 4.066 4.860 1.4653 1.3882 -0.7134 45456TIP3 OH2 1472 9.562 10.084 11.425 -0.0175 -0.4245 -0.3436 45456TIP3 H1 1473 9.633 10.060 11.485 0.7344 -0.9672 -1.4249 45456TIP3 H2 1474 9.600 10.075 11.338 -1.2529 -0.1615 -0.9272 45457TIP3 OH2 1475 5.829 7.503 11.874 -0.4499 0.0304 0.1556 45457TIP3 H1 1476 5.766 7.570 11.847 -0.2758 0.3861 0.6305 45457TIP3 H2 1477 5.904 7.552 11.906 -0.0489 -0.3940 -0.1123 45458TIP3 OH2 1478 6.042 9.695 10.892 0.0737 0.1339 0.1871 45458TIP3 H1 1479 6.014 9.618 10.942 0.2121 0.4481 0.7564 45458TIP3 H2 1480 6.032 9.669 10.800 1.5651 -1.1211 0.3363 45459TIP3 OH2 1481 9.311 9.445 2.801 -0.4003 0.1299 0.7376 45459TIP3 H1 1482 9.276 9.478 2.718 0.1621 -1.0636 0.0014 45459TIP3 H2 1483 9.406 9.452 2.791 -0.3458 0.9645 1.7176 45460TIP3 OH2 1484 3.407 5.801 12.363 0.5554 0.2110 -0.0106 45460TIP3 H1 1485 3.396 5.731 12.298 -3.6121 1.4527 -0.9427 45460TIP3 H2 1486 3.325 5.850 12.359 0.3345 0.9157 5.6485 45461TIP3 OH2 1487 2.933 4.729 12.974 0.2182 -0.1369 0.0841 45461TIP3 H1 1488 2.911 4.812 12.932 -2.9531 -1.7721 -1.8813 45461TIP3 H2 1489 2.993 4.687 12.913 0.3977 -0.0599 0.2043 45462TIP3 OH2 1490 1.317 0.903 11.798 -0.4090 0.4019 0.2600 45462TIP3 H1 1491 1.306 0.979 11.856 -1.1688 -0.7134 1.6407 45462TIP3 H2 1492 1.229 0.868 11.788 -0.2296 0.3295 -1.2960 45463TIP3 OH2 1493 8.445 11.727 0.492 0.4285 -0.3521 -0.9806 45463TIP3 H1 1494 8.357 11.756 0.513 0.2499 -1.4032 -0.2369 45463TIP3 H2 1495 8.439 11.693 0.403 0.4865 1.1829 -1.5950 45464TIP3 OH2 1496 11.493 1.596 3.161 -0.0811 0.3495 0.4930 45464TIP3 H1 1497 11.462 1.614 3.251 -0.3790 0.6933 0.3266 45464TIP3 H2 1498 11.523 1.681 3.129 0.0549 0.2205 0.2771 45465TIP3 OH2 1499 1.019 10.474 11.611 -0.2215 -0.5073 0.1694 45465TIP3 H1 1500 1.040 10.443 11.699 0.4272 0.7212 0.4672 45465TIP3 H2 1501 1.103 10.471 11.564 0.0701 1.5211 0.4598 45466TIP3 OH2 1502 10.563 8.524 9.462 0.1640 -0.6637 -0.1046 45466TIP3 H1 1503 10.583 8.578 9.386 -0.5000 0.5846 0.5750 45466TIP3 H2 1504 10.645 8.480 9.483 0.6785 -0.0507 -0.7963 45467TIP3 OH2 1505 5.791 0.780 10.424 -0.4841 0.6580 0.2421 45467TIP3 H1 1506 5.878 0.795 10.460 -0.1890 -1.2397 0.4410 45467TIP3 H2 1507 5.735 0.766 10.501 -0.5503 -0.0758 0.0632 45468TIP3 OH2 1508 10.999 10.943 9.364 0.0174 -0.1795 -0.0348 45468TIP3 H1 1509 11.022 10.852 9.344 -1.4867 -0.5003 -0.4362 45468TIP3 H2 1510 11.073 10.994 9.330 1.3929 -1.2774 1.1281 45469TIP3 OH2 1511 5.193 0.835 11.764 0.3987 0.1300 -0.2707 45469TIP3 H1 1512 5.189 0.845 11.669 1.7728 -0.0442 -0.3669 45469TIP3 H2 1513 5.128 0.768 11.784 0.6983 -0.4616 -1.2004 45470TIP3 OH2 1514 0.927 8.485 10.431 0.1909 0.7069 -0.3055 45470TIP3 H1 1515 0.979 8.565 10.443 0.9899 -0.0470 1.7428 45470TIP3 H2 1516 0.839 8.510 10.460 -0.0305 1.3286 -1.4628 45471TIP3 OH2 1517 2.505 10.927 4.247 -0.2479 -0.1042 -0.4792 45471TIP3 H1 1518 2.547 10.867 4.185 -0.5656 -0.8955 0.0588 45471TIP3 H2 1519 2.443 10.873 4.295 -0.2068 0.5537 0.3442 45472TIP3 OH2 1520 7.135 7.350 4.341 -0.1868 0.2176 -0.1262 45472TIP3 H1 1521 7.135 7.445 4.344 -0.7471 0.2322 -0.4354 45472TIP3 H2 1522 7.125 7.323 4.432 -0.7215 0.4623 -0.1099 45473TIP3 OH2 1523 5.049 1.578 13.292 -0.7480 -0.2324 -0.4409 45473TIP3 H1 1524 5.088 1.568 13.379 -0.3484 -0.4430 -0.6420 45473TIP3 H2 1525 5.123 1.588 13.233 -1.0102 -0.2722 -0.7820 45474TIP3 OH2 1526 10.640 3.247 13.224 -0.0444 -0.2692 -0.5378 45474TIP3 H1 1527 10.618 3.244 13.317 -1.2633 1.1839 -0.7368 45474TIP3 H2 1528 10.599 3.168 13.188 0.0580 -0.6117 0.0770 45475TIP3 OH2 1529 3.241 8.721 1.269 -0.5134 -0.3208 0.6745 45475TIP3 H1 1530 3.263 8.725 1.176 -0.9358 0.2496 0.5931 45475TIP3 H2 1531 3.154 8.682 1.272 -0.8028 0.3098 0.7726 45476TIP3 OH2 1532 10.129 7.103 4.095 -0.1011 0.7568 0.2906 45476TIP3 H1 1533 10.082 7.030 4.137 -0.3172 -1.0491 -2.7828 45476TIP3 H2 1534 10.220 7.073 4.090 0.2267 1.6307 0.8232 45477TIP3 OH2 1535 1.760 6.517 9.750 0.2634 0.2979 0.0793 45477TIP3 H1 1536 1.703 6.533 9.675 1.1225 -0.7801 -0.8344 45477TIP3 H2 1537 1.786 6.425 9.742 1.7017 0.6088 0.7497 45478TIP3 OH2 1538 2.807 4.775 0.321 -0.1472 0.5758 0.5755 45478TIP3 H1 1539 2.837 4.684 0.330 0.1671 0.5084 -0.9011 45478TIP3 H2 1540 2.717 4.774 0.355 -0.2597 -0.3551 0.2779 45479TIP3 OH2 1541 4.141 8.645 13.909 -0.4355 -0.0441 0.4273 45479TIP3 H1 1542 4.228 8.650 13.949 1.1065 -0.3361 -2.5905 45479TIP3 H2 1543 4.147 8.574 13.846 -1.7607 2.0106 -2.2270 45480TIP3 OH2 1544 12.114 5.038 13.066 0.5708 -0.2118 -0.0491 45480TIP3 H1 1545 12.180 4.974 13.038 0.8852 0.6173 -1.3014 45480TIP3 H2 1546 12.164 5.107 13.109 0.2764 -0.5798 0.9091 45481TIP3 OH2 1547 12.095 12.118 2.239 0.8487 -0.4376 -0.2576 45481TIP3 H1 1548 12.059 12.029 2.241 -1.1949 0.3617 0.5413 45481TIP3 H2 1549 12.188 12.105 2.220 0.3532 -2.6533 -1.5254 45482TIP3 OH2 1550 10.791 9.963 0.648 -0.4084 0.5189 0.6278 45482TIP3 H1 1551 10.773 9.995 0.560 -0.3983 -1.2277 -0.0566 45482TIP3 H2 1552 10.711 9.981 0.697 -0.1227 2.2256 0.5114 45483TIP3 OH2 1553 2.357 8.719 2.565 0.0741 -0.1519 -0.2793 45483TIP3 H1 1554 2.394 8.768 2.638 -0.9577 1.4613 -0.7864 45483TIP3 H2 1555 2.432 8.675 2.525 0.6852 -0.9465 1.6180 45484TIP3 OH2 1556 8.694 9.016 3.471 -0.2375 -0.0442 -0.3008 45484TIP3 H1 1557 8.652 9.088 3.425 0.8164 -0.0021 -1.2266 45484TIP3 H2 1558 8.700 8.945 3.407 0.7926 -0.1645 -0.0924 45485TIP3 OH2 1559 0.966 0.136 2.043 -0.5565 -0.5661 0.1007 45485TIP3 H1 1560 0.959 0.231 2.027 -0.4362 -0.4456 0.7483 45485TIP3 H2 1561 0.957 0.097 1.956 0.6477 0.1101 -0.3651 45486TIP3 OH2 1562 10.769 11.316 9.665 -0.8307 -0.2145 0.3523 45486TIP3 H1 1563 10.849 11.264 9.652 -0.4543 0.8410 -2.1035 45486TIP3 H2 1564 10.780 11.356 9.752 1.1472 -0.3809 0.2319 45487TIP3 OH2 1565 3.809 9.859 10.672 -0.0223 -0.2860 -0.8705 45487TIP3 H1 1566 3.902 9.839 10.662 -0.1979 -4.0925 2.5251 45487TIP3 H2 1567 3.807 9.933 10.732 0.9705 -1.6929 1.0119 45488TIP3 OH2 1568 8.695 10.002 0.159 -0.2466 0.1101 -0.4107 45488TIP3 H1 1569 8.648 10.049 0.090 -0.4968 -0.1737 -0.4378 45488TIP3 H2 1570 8.788 10.020 0.142 -0.2616 -0.5801 -1.2847 45489TIP3 OH2 1571 10.258 0.817 11.711 0.0462 0.3385 -0.1598 45489TIP3 H1 1572 10.338 0.846 11.668 -0.3731 1.9669 0.0964 45489TIP3 H2 1573 10.187 0.853 11.658 -0.5254 -0.4072 0.0706 45490TIP3 OH2 1574 8.142 3.411 2.709 -0.1554 -0.0344 0.3312 45490TIP3 H1 1575 8.104 3.351 2.645 0.9050 -0.3496 -0.0299 45490TIP3 H2 1576 8.149 3.359 2.789 2.6652 -1.1585 -0.5071 45491TIP3 OH2 1577 0.219 1.046 10.975 0.2323 0.6198 -0.1747 45491TIP3 H1 1578 0.295 1.096 11.007 1.6244 -0.6453 -1.3355 45491TIP3 H2 1579 0.207 1.077 10.885 -0.5505 0.6948 -0.0453 45492TIP3 OH2 1580 0.416 9.111 0.480 -0.5862 -0.0404 -0.3139 45492TIP3 H1 1581 0.368 9.151 0.552 0.1002 1.3956 -0.6316 45492TIP3 H2 1582 0.361 9.037 0.454 -1.6348 0.3736 0.6224 45493TIP3 OH2 1583 2.089 2.421 13.114 -0.2147 -0.5765 -0.8595 45493TIP3 H1 1584 2.156 2.361 13.147 0.3055 -0.0383 -0.9120 45493TIP3 H2 1585 2.136 2.476 13.051 -0.7757 -0.3844 -1.1103 45494TIP3 OH2 1586 3.955 3.745 11.450 0.1219 0.0565 -0.2521 45494TIP3 H1 1587 3.987 3.822 11.497 -0.5828 -0.1005 0.5108 45494TIP3 H2 1588 3.873 3.773 11.410 0.2469 -0.0808 -0.6087 45495TIP3 OH2 1589 0.714 0.793 11.230 0.1555 -0.1110 -0.4169 45495TIP3 H1 1590 0.622 0.778 11.251 0.7634 -0.3542 2.4756 45495TIP3 H2 1591 0.756 0.708 11.244 0.8362 -0.0218 -1.7707 45496TIP3 OH2 1592 8.522 0.686 2.590 -0.0081 -0.0942 -0.2869 45496TIP3 H1 1593 8.435 0.723 2.606 -0.4547 -0.9714 -0.6241 45496TIP3 H2 1594 8.547 0.647 2.674 -1.0080 -1.9635 -0.8032 45497TIP3 OH2 1595 2.742 9.094 11.923 0.3085 -0.1686 0.5371 45497TIP3 H1 1596 2.696 9.178 11.922 -0.8274 -0.7571 1.1173 45497TIP3 H2 1597 2.808 9.104 11.992 1.8993 1.0745 -1.0652 45498TIP3 OH2 1598 9.932 4.918 10.398 0.2118 0.5756 -0.0707 45498TIP3 H1 1599 9.915 4.896 10.490 -1.6519 1.0691 -0.2590 45498TIP3 H2 1600 9.846 4.914 10.356 1.0469 0.2558 -1.8329 45499TIP3 OH2 1601 5.225 8.173 12.615 0.5036 0.4973 -0.5185 45499TIP3 H1 1602 5.220 8.193 12.522 0.2833 1.5693 -0.2876 45499TIP3 H2 1603 5.316 8.190 12.639 0.5738 0.1695 -0.5453 45500TIP3 OH2 1604 1.594 5.512 1.115 0.2540 -0.3415 -0.2256 45500TIP3 H1 1605 1.618 5.548 1.200 -2.6393 0.8974 0.1589 45500TIP3 H2 1606 1.571 5.421 1.132 0.9930 -0.4936 0.0187 45501TIP3 OH2 1607 10.809 5.955 3.314 0.1903 -0.1729 -0.2429 45501TIP3 H1 1608 10.738 5.910 3.359 -1.0636 0.9371 -1.0147 45501TIP3 H2 1609 10.844 5.890 3.254 -0.7141 -0.5183 -0.4230 45502TIP3 OH2 1610 0.015 3.740 12.410 -0.0934 -0.2848 -0.5131 45502TIP3 H1 1611 0.020 3.662 12.354 -1.8851 0.1732 -1.3975 45502TIP3 H2 1612 0.102 3.747 12.449 0.2274 -2.5113 -0.6854 45503TIP3 OH2 1613 8.862 3.799 0.560 -0.3827 -0.1797 0.3859 45503TIP3 H1 1614 8.859 3.869 0.626 0.1964 0.0938 0.1260 45503TIP3 H2 1615 8.836 3.842 0.479 -0.0053 -0.2641 0.2222 45504TIP3 OH2 1616 6.017 0.665 9.774 -0.6020 -0.0077 0.4032 45504TIP3 H1 1617 6.053 0.708 9.696 1.1036 -1.5511 0.2687 45504TIP3 H2 1618 5.922 0.671 9.763 -0.4180 -0.4511 -1.9764 45505TIP3 OH2 1619 7.404 7.219 11.266 0.4143 -0.1982 -0.0463 45505TIP3 H1 1620 7.434 7.265 11.344 0.1458 -0.5276 0.2594 45505TIP3 H2 1621 7.310 7.207 11.280 0.2603 0.2308 -0.6785 45506TIP3 OH2 1622 0.152 7.133 12.401 0.4032 -0.0483 -0.3536 45506TIP3 H1 1623 0.108 7.140 12.485 -0.8281 -1.2952 -0.8621 45506TIP3 H2 1624 0.089 7.164 12.337 -0.5654 -3.4834 -1.2847 45507TIP3 OH2 1625 3.371 8.179 10.807 0.4402 -0.6522 0.0307 45507TIP3 H1 1626 3.411 8.150 10.724 0.1985 -1.8802 0.3302 45507TIP3 H2 1627 3.278 8.185 10.787 0.7114 3.9217 -1.1915 45508TIP3 OH2 1628 10.549 10.695 2.018 0.1400 0.2252 -0.5325 45508TIP3 H1 1629 10.594 10.717 1.936 0.0688 2.3687 -0.0525 45508TIP3 H2 1630 10.463 10.664 1.990 -0.3440 2.0904 -1.2861 45509TIP3 OH2 1631 3.898 7.152 5.855 0.2031 0.3204 0.0468 45509TIP3 H1 1632 3.826 7.093 5.833 -1.3174 1.3543 1.9151 45509TIP3 H2 1633 3.904 7.211 5.781 -0.0126 -0.5525 -0.6845 45510TIP3 OH2 1634 8.560 0.382 1.563 -0.3594 -0.1288 -0.4093 45510TIP3 H1 1635 8.582 0.450 1.627 -1.3880 -0.8729 0.7868 45510TIP3 H2 1636 8.603 0.304 1.596 2.3106 0.2275 -2.7250 45511TIP3 OH2 1637 4.558 0.153 5.343 0.2549 -0.2327 0.8345 45511TIP3 H1 1638 4.612 0.198 5.407 0.5686 0.9530 -0.2191 45511TIP3 H2 1639 4.472 0.195 5.350 0.0421 -0.7082 1.0912 45512TIP3 OH2 1640 9.548 11.808 10.755 -0.4592 -0.6309 -0.2611 45512TIP3 H1 1641 9.529 11.898 10.780 0.6497 0.1588 -2.0326 45512TIP3 H2 1642 9.474 11.758 10.788 -1.8735 1.1676 -0.5181 45513TIP3 OH2 1643 11.031 3.848 4.593 -0.1230 -0.0893 0.6166 45513TIP3 H1 1644 11.016 3.938 4.566 2.0195 0.0881 -0.1276 45513TIP3 H2 1645 11.052 3.802 4.511 -1.0476 -1.2514 1.0002 45514TIP3 OH2 1646 4.528 10.836 12.017 -0.8065 0.3070 0.1444 45514TIP3 H1 1647 4.451 10.781 12.007 0.2734 -0.9530 -2.0318 45514TIP3 H2 1648 4.602 10.779 11.994 0.9268 1.2416 2.8456 45515TIP3 OH2 1649 9.016 7.531 2.009 0.3595 -0.3570 0.4564 45515TIP3 H1 1650 9.037 7.464 2.075 0.7522 -0.7935 -0.1073 45515TIP3 H2 1651 9.093 7.588 2.009 -0.2195 0.4694 1.3681 45516TIP3 OH2 1652 9.849 5.140 1.338 -0.2368 -0.1481 -0.0713 45516TIP3 H1 1653 9.853 5.129 1.433 -2.2403 0.1151 0.0764 45516TIP3 H2 1654 9.937 5.115 1.308 -0.3321 -2.9027 1.5776 45517TIP3 OH2 1655 9.759 0.381 5.413 0.1998 0.2348 0.1339 45517TIP3 H1 1656 9.782 0.422 5.497 -0.7004 0.7634 0.1289 45517TIP3 H2 1657 9.830 0.318 5.398 1.3402 1.4084 0.3975 45518TIP3 OH2 1658 11.197 0.260 11.134 0.0198 -0.1633 0.1523 45518TIP3 H1 1659 11.118 0.252 11.186 -0.0117 -0.2648 0.0908 45518TIP3 H2 1660 11.218 0.353 11.136 0.6255 -0.3102 1.2335 45519TIP3 OH2 1661 6.173 4.508 10.567 0.6380 0.2614 -0.2881 45519TIP3 H1 1662 6.261 4.540 10.587 0.3712 0.7185 0.1754 45519TIP3 H2 1663 6.156 4.542 10.479 -0.0348 2.3265 0.5762 45520TIP3 OH2 1664 10.386 1.877 3.522 -0.6310 -0.5695 0.2606 45520TIP3 H1 1665 10.342 1.961 3.527 0.3651 -0.0142 0.0800 45520TIP3 H2 1666 10.361 1.842 3.436 0.1573 0.2590 -0.3280 45521TIP3 OH2 1667 3.816 10.961 0.918 -0.0236 0.3516 -0.1694 45521TIP3 H1 1668 3.758 10.892 0.950 -0.0441 0.1065 -0.7129 45521TIP3 H2 1669 3.757 11.027 0.881 0.0369 0.1447 -0.6393 45522TIP3 OH2 1670 3.601 4.421 9.850 0.3366 -0.2714 0.4782 45522TIP3 H1 1671 3.576 4.474 9.925 0.9872 0.8264 -0.0597 45522TIP3 H2 1672 3.679 4.374 9.879 1.3871 1.1645 0.0932 45523TIP3 OH2 1673 10.101 1.999 10.749 0.2730 -0.7520 -0.3235 45523TIP3 H1 1674 10.061 1.913 10.762 -1.1413 0.1508 1.9738 45523TIP3 H2 1675 10.194 1.985 10.763 -0.0084 -1.8168 0.5802 45524TIP3 OH2 1676 1.459 11.429 12.805 -0.3903 0.1316 0.1634 45524TIP3 H1 1677 1.533 11.469 12.851 0.6079 -1.2729 -0.1619 45524TIP3 H2 1678 1.408 11.387 12.874 -0.7043 0.8080 0.3498 45525TIP3 OH2 1679 6.891 6.748 2.053 0.4122 0.4223 0.2397 45525TIP3 H1 1680 6.858 6.784 2.136 0.0595 -1.1206 0.8033 45525TIP3 H2 1681 6.843 6.796 1.985 -0.5079 0.5552 0.9677 45526TIP3 OH2 1682 5.606 0.120 11.048 0.1171 -0.4447 0.4395 45526TIP3 H1 1683 5.678 0.103 10.987 -0.8406 1.0864 -1.2004 45526TIP3 H2 1684 5.650 0.145 11.130 1.5800 2.3241 -1.0276 45527TIP3 OH2 1685 8.231 9.285 10.294 0.4643 -0.8556 0.1719 45527TIP3 H1 1686 8.326 9.287 10.285 0.6944 1.5305 2.0072 45527TIP3 H2 1687 8.206 9.377 10.303 -1.7662 -1.5290 1.8180 45528TIP3 OH2 1688 2.956 10.139 2.909 0.1114 -0.1959 0.8053 45528TIP3 H1 1689 2.966 10.155 2.815 -0.6467 4.0103 1.2330 45528TIP3 H2 1690 3.013 10.064 2.927 2.2828 0.4100 -2.5857 45529TIP3 OH2 1691 3.715 4.571 2.083 0.3194 0.2750 -0.1772 45529TIP3 H1 1692 3.784 4.547 2.021 0.3436 -0.4188 0.1071 45529TIP3 H2 1693 3.726 4.665 2.095 1.2297 0.1737 -0.1228 45530TIP3 OH2 1694 12.027 7.798 12.195 0.6218 -0.5306 0.4203 45530TIP3 H1 1695 12.120 7.781 12.203 0.7215 -0.1753 0.0378 45530TIP3 H2 1696 12.006 7.855 12.270 0.3134 -2.1791 1.6290 45531TIP3 OH2 1697 2.362 12.042 13.758 0.3936 0.5544 0.2757 45531TIP3 H1 1698 2.390 12.134 13.758 0.4523 0.5640 -1.4926 45531TIP3 H2 1699 2.268 12.046 13.739 0.3300 0.2489 0.5178 45532TIP3 OH2 1700 11.831 2.101 11.291 -0.2198 0.8144 -0.0915 45532TIP3 H1 1701 11.824 2.043 11.215 -1.3961 0.3681 0.3355 45532TIP3 H2 1702 11.785 2.181 11.264 0.4823 1.1547 -0.2989 45533TIP3 OH2 1703 7.629 8.528 0.905 -0.0483 -0.0958 -0.3595 45533TIP3 H1 1704 7.627 8.597 0.970 -2.0275 1.4025 -1.8946 45533TIP3 H2 1705 7.543 8.486 0.911 -0.5690 0.5471 -2.3958 45534TIP3 OH2 1706 0.593 2.387 12.465 0.5380 0.1373 0.5137 45534TIP3 H1 1707 0.602 2.311 12.408 -2.4522 -0.6323 0.9208 45534TIP3 H2 1708 0.590 2.350 12.553 -0.3747 0.7733 0.7549 45535TIP3 OH2 1709 10.279 10.131 11.934 0.2134 0.1460 -0.1044 45535TIP3 H1 1710 10.231 10.141 11.852 0.9372 -0.1349 -0.5755 45535TIP3 H2 1711 10.372 10.133 11.908 0.4740 -2.3943 0.3623 45536TIP3 OH2 1712 2.494 6.710 11.218 -0.6473 -0.7171 0.3916 45536TIP3 H1 1713 2.447 6.632 11.189 -0.0355 -1.3489 1.0365 45536TIP3 H2 1714 2.426 6.772 11.241 -1.1585 -0.3451 -1.9036 45537TIP3 OH2 1715 0.033 7.972 0.360 0.4066 -0.3789 0.0493 45537TIP3 H1 1716 0.002 7.904 0.420 0.3220 2.1095 3.0210 45537TIP3 H2 1717 12.247 8.051 0.386 1.3489 1.1429 -2.4919 45538TIP3 OH2 1718 5.792 9.515 10.829 0.1062 0.1388 0.3201 45538TIP3 H1 1719 5.867 9.457 10.823 0.7864 1.0070 0.3013 45538TIP3 H2 1720 5.758 9.520 10.740 -0.9418 -1.4694 0.5766 45539TIP3 OH2 1721 0.317 1.614 3.025 -0.1508 0.0154 0.1403 45539TIP3 H1 1722 0.312 1.699 2.981 -0.3836 -0.1416 -0.1364 45539TIP3 H2 1723 0.410 1.592 3.025 -0.0703 0.3512 0.3662 45540TIP3 OH2 1724 0.664 7.007 4.057 -0.3976 -0.5536 0.3368 45540TIP3 H1 1725 0.582 6.968 4.027 0.2267 -0.9410 -0.9141 45540TIP3 H2 1726 0.637 7.087 4.102 -1.4696 -0.7482 0.0642 45541TIP3 OH2 1727 10.683 11.839 12.928 0.1913 -0.4499 0.1269 45541TIP3 H1 1728 10.626 11.909 12.898 0.6452 0.4539 1.2897 45541TIP3 H2 1729 10.728 11.876 13.004 0.5727 -1.9419 0.6611 45542TIP3 OH2 1730 0.112 4.090 2.889 -0.4098 0.3056 0.6554 45542TIP3 H1 1731 0.200 4.092 2.929 0.4306 -0.7755 -1.0369 45542TIP3 H2 1732 0.095 4.181 2.866 1.0052 0.3334 -0.4498 45543TIP3 OH2 1733 4.847 7.279 10.662 -0.1303 0.0720 0.0407 45543TIP3 H1 1734 4.898 7.205 10.629 0.5537 0.5543 -0.0139 45543TIP3 H2 1735 4.758 7.246 10.667 0.3509 -1.1344 1.1845 45544TIP3 OH2 1736 6.704 7.383 1.641 0.0970 -0.4083 -0.2147 45544TIP3 H1 1737 6.699 7.454 1.705 1.7041 -1.0433 0.6844 45544TIP3 H2 1738 6.624 7.390 1.590 -0.0456 1.6746 0.2403 45545TIP3 OH2 1739 1.612 10.697 13.478 0.7158 0.0760 0.3871 45545TIP3 H1 1740 1.682 10.720 13.417 1.2882 0.8534 1.3037 45545TIP3 H2 1741 1.656 10.642 13.544 0.1073 -0.7587 0.1171 45546TIP3 OH2 1742 0.688 3.873 3.940 0.0738 0.2542 -0.3687 45546TIP3 H1 1743 0.689 3.786 3.901 -0.2191 -0.0059 0.1937 45546TIP3 H2 1744 0.672 3.932 3.866 0.5387 -0.1444 -0.7891 45547TIP3 OH2 1745 7.760 3.128 3.306 -0.0634 -0.2826 -0.1963 45547TIP3 H1 1746 7.748 3.068 3.380 -0.7417 -0.3897 -0.3808 45547TIP3 H2 1747 7.700 3.094 3.239 1.8891 -1.3231 -1.5136 45548TIP3 OH2 1748 7.825 0.575 13.050 -0.3529 0.8722 -0.4656 45548TIP3 H1 1749 7.731 0.555 13.054 0.1739 -1.7724 0.7200 45548TIP3 H2 1750 7.845 0.577 12.957 -1.6551 2.0541 -0.7599 45549TIP3 OH2 1751 9.378 11.130 13.024 0.3022 0.3922 0.2927 45549TIP3 H1 1752 9.338 11.096 13.103 -0.8330 -1.3471 -0.9677 45549TIP3 H2 1753 9.438 11.198 13.055 0.4744 -0.7508 2.6811 45550TIP3 OH2 1754 8.538 5.911 10.221 -0.0940 -0.4161 0.3931 45550TIP3 H1 1755 8.503 5.888 10.307 -1.1592 -1.4224 -0.2832 45550TIP3 H2 1756 8.602 5.980 10.239 1.0145 -1.8292 2.1695 45551TIP3 OH2 1757 10.126 2.614 3.383 0.7414 -0.0474 0.3750 45551TIP3 H1 1758 10.070 2.684 3.351 0.8082 -0.2189 -0.1234 45551TIP3 H2 1759 10.159 2.572 3.304 -0.8796 -1.9227 0.6157 45552TIP3 OH2 1760 3.131 4.351 11.613 0.2849 -0.2756 -0.2815 45552TIP3 H1 1761 3.133 4.370 11.707 -3.2446 -1.7681 0.2589 45552TIP3 H2 1762 3.112 4.435 11.572 1.9214 0.4055 0.2898 45553TIP3 OH2 1763 10.560 4.506 10.562 -0.4392 0.6940 -0.6201 45553TIP3 H1 1764 10.641 4.494 10.611 0.1729 0.1480 -1.7162 45553TIP3 H2 1765 10.502 4.551 10.622 0.0526 -0.5207 0.8279 45554TIP3 OH2 1766 6.729 2.215 9.701 -0.1901 0.0256 0.0112 45554TIP3 H1 1767 6.789 2.274 9.657 0.7120 -0.6711 0.2727 45554TIP3 H2 1768 6.756 2.216 9.793 -1.5102 0.8155 0.4251 45555TIP3 OH2 1769 0.333 11.399 13.825 0.2212 0.0309 0.0726 45555TIP3 H1 1770 0.278 11.424 13.898 2.0057 1.3192 1.0601 45555TIP3 H2 1771 0.318 11.305 13.814 -2.2870 0.3712 0.1144 45556TIP3 OH2 1772 1.026 2.762 0.053 0.2048 0.1502 0.9623 45556TIP3 H1 1773 0.935 2.735 0.045 0.2637 0.4554 -2.3132 45556TIP3 H2 1774 1.074 2.702 14.229 1.3871 2.5153 -0.6765 45557TIP3 OH2 1775 0.199 6.678 1.421 0.8604 0.0470 0.4455 45557TIP3 H1 1776 0.227 6.769 1.407 1.5069 -0.1443 0.4329 45557TIP3 H2 1777 0.253 6.627 1.360 1.0390 -0.4132 0.9788 45558TIP3 OH2 1778 0.435 10.201 11.334 -0.1108 -0.0812 0.0069 45558TIP3 H1 1779 0.344 10.174 11.321 0.1771 -0.9468 -0.2751 45558TIP3 H2 1780 0.434 10.296 11.322 -0.8956 -0.1409 -0.4438 45559TIP3 OH2 1781 6.473 1.264 0.849 -0.2591 -0.1564 0.3534 45559TIP3 H1 1782 6.415 1.187 0.848 0.1580 -0.4765 -0.3336 45559TIP3 H2 1783 6.516 1.260 0.934 -0.0471 -0.8427 0.2210 45560TIP3 OH2 1784 9.178 0.331 1.514 0.7294 -0.4750 -0.6914 45560TIP3 H1 1785 9.180 0.255 1.455 -2.5709 -1.1120 -0.1641 45560TIP3 H2 1786 9.187 0.407 1.456 2.5225 -1.1550 -1.3914 45561TIP3 OH2 1787 2.960 10.592 11.746 -0.5128 0.5921 0.5534 45561TIP3 H1 1788 3.018 10.639 11.805 0.6024 -0.9554 0.7654 45561TIP3 H2 1789 2.992 10.613 11.658 2.0740 -2.1245 0.6935 45562TIP3 OH2 1790 3.779 11.702 0.486 0.4246 -0.1189 -0.0976 45562TIP3 H1 1791 3.742 11.625 0.529 -1.3385 1.4586 1.3981 45562TIP3 H2 1792 3.765 11.773 0.548 2.6012 1.3314 -1.1417 45563TIP3 OH2 1793 6.861 2.313 3.187 -0.0386 -0.0262 -0.0338 45563TIP3 H1 1794 6.813 2.304 3.105 0.1117 -0.8071 -0.0400 45563TIP3 H2 1795 6.938 2.257 3.176 0.8832 1.1996 -0.0202 45564TIP3 OH2 1796 10.054 11.410 3.288 0.1837 -0.4266 0.0901 45564TIP3 H1 1797 10.112 11.485 3.303 2.2557 -1.8813 -0.2452 45564TIP3 H2 1798 9.966 11.447 3.292 1.1391 2.3847 -1.9185 45565TIP3 OH2 1799 3.651 1.515 14.092 0.0796 0.0692 -0.1010 45565TIP3 H1 1800 3.604 1.595 14.068 1.0824 0.9353 0.7048 45565TIP3 H2 1801 3.627 1.452 14.024 3.4905 2.5669 -4.1626 45566TIP3 OH2 1802 0.013 4.419 0.484 0.0843 -0.0442 -0.0665 45566TIP3 H1 1803 12.238 4.495 0.439 1.2240 -0.1392 -1.1930 45566TIP3 H2 1804 12.232 4.344 0.442 -0.2633 -0.0809 0.3371 45567TIP3 OH2 1805 5.825 2.311 2.491 -0.5334 0.2026 0.1926 45567TIP3 H1 1806 5.870 2.232 2.521 0.7886 0.5649 -0.7422 45567TIP3 H2 1807 5.850 2.378 2.555 2.3574 0.9974 -1.6064 45568TIP3 OH2 1808 1.573 0.475 2.490 -0.2568 0.3494 -0.3813 45568TIP3 H1 1809 1.589 0.383 2.470 -1.3131 -0.0544 0.5670 45568TIP3 H2 1810 1.479 0.480 2.507 0.0058 1.3538 0.8791 45569TIP3 OH2 1811 0.135 10.301 2.820 0.8276 0.1869 0.0217 45569TIP3 H1 1812 0.193 10.369 2.854 -0.7881 1.3865 0.5180 45569TIP3 H2 1813 0.097 10.338 2.740 0.7951 -0.6102 -0.3491 45570TIP3 OH2 1814 10.603 4.737 3.067 -0.0917 0.1888 0.2630 45570TIP3 H1 1815 10.607 4.832 3.078 -0.6661 0.3617 -0.8657 45570TIP3 H2 1816 10.562 4.724 2.982 -0.7858 -1.0920 0.7520 45571TIP3 OH2 1817 5.004 4.604 4.526 -0.1405 0.4855 0.0696 45571TIP3 H1 1818 4.966 4.601 4.613 0.4804 0.6296 0.3519 45571TIP3 H2 1819 4.951 4.668 4.478 -1.7932 -1.0850 -0.3155 45572TIP3 OH2 1820 4.699 2.027 10.840 -0.0857 0.6523 0.1908 45572TIP3 H1 1821 4.638 1.956 10.862 1.0531 -0.1702 0.7986 45572TIP3 H2 1822 4.721 2.012 10.748 -0.7440 0.9292 -0.0207 45573TIP3 OH2 1823 7.200 10.869 13.781 0.4326 -0.0744 -0.0440 45573TIP3 H1 1824 7.214 10.781 13.748 -1.9818 -0.1675 -1.0472 45573TIP3 H2 1825 7.160 10.857 13.867 0.2166 0.0357 -0.1274 45574TIP3 OH2 1826 1.179 0.197 10.873 -0.4573 0.0892 0.3662 45574TIP3 H1 1827 1.137 0.274 10.835 -0.5004 -0.0816 0.0676 45574TIP3 H2 1828 1.264 0.228 10.903 -0.4485 0.2376 0.1869 45575TIP3 OH2 1829 11.177 4.063 1.044 -0.2370 -0.1794 -0.1620 45575TIP3 H1 1830 11.116 4.030 0.978 -1.2972 -1.9524 1.5899 45575TIP3 H2 1831 11.256 4.009 1.033 -0.6149 -0.8483 0.3391 45576TIP3 OH2 1832 3.661 9.786 4.804 0.1852 0.3177 -0.7750 45576TIP3 H1 1833 3.679 9.878 4.785 -0.5729 0.8094 0.7974 45576TIP3 H2 1834 3.568 9.783 4.824 0.1263 -0.8699 -1.1647 45577TIP3 OH2 1835 4.025 4.053 10.471 -0.5977 -0.2149 0.4200 45577TIP3 H1 1836 4.084 4.043 10.396 -0.1597 -1.7615 0.9537 45577TIP3 H2 1837 4.072 4.016 10.545 -1.0245 1.2969 1.5105 45578TIP3 OH2 1838 10.170 6.284 11.634 0.4051 -0.1950 -0.4953 45578TIP3 H1 1839 10.103 6.310 11.571 -1.2813 -0.8224 0.9675 45578TIP3 H2 1840 10.125 6.283 11.718 1.9674 -1.7525 0.3884 45579TIP3 OH2 1841 4.297 5.275 4.672 -0.3919 0.6494 0.1857 45579TIP3 H1 1842 4.346 5.197 4.645 -0.6051 0.0181 1.5434 45579TIP3 H2 1843 4.214 5.242 4.704 -1.4142 1.6486 -1.2964 45580TIP3 OH2 1844 10.908 11.262 2.014 0.3679 0.5707 -0.2153 45580TIP3 H1 1845 10.912 11.191 2.078 5.0847 -0.8261 -1.6485 45580TIP3 H2 1846 10.875 11.337 2.063 0.6146 -1.2251 2.9513 45581TIP3 OH2 1847 7.923 9.474 4.671 -0.6337 0.1273 0.5312 45581TIP3 H1 1848 7.992 9.442 4.729 -0.3783 1.5991 1.0752 45581TIP3 H2 1849 7.874 9.536 4.724 -0.2297 1.7206 -0.8849 45582TIP3 OH2 1850 0.433 7.384 0.852 -0.5951 0.5231 -0.3188 45582TIP3 H1 1851 0.476 7.403 0.769 -1.1757 -0.3472 -0.8449 45582TIP3 H2 1852 0.406 7.469 0.886 -1.4895 0.7943 -1.6603 45583TIP3 OH2 1853 9.548 4.075 2.334 -0.4964 0.0753 -0.1943 45583TIP3 H1 1854 9.528 4.061 2.241 -0.4276 -1.2578 -0.0291 45583TIP3 H2 1855 9.526 4.166 2.349 -2.1053 -0.1157 -1.1247 45584TIP3 OH2 1856 11.828 3.158 9.701 0.4775 -0.4692 -0.4365 45584TIP3 H1 1857 11.910 3.110 9.714 -0.2302 -1.6096 -0.0860 45584TIP3 H2 1858 11.811 3.200 9.786 0.9571 0.1951 -0.6628 45585TIP3 OH2 1859 7.544 3.828 3.081 -0.1960 -0.6078 0.0242 45585TIP3 H1 1860 7.456 3.830 3.118 -0.0131 1.0756 0.4497 45585TIP3 H2 1861 7.594 3.772 3.141 -0.3330 0.6689 1.3971 45586TIP3 OH2 1862 0.665 8.152 11.158 0.1400 -0.4409 0.6018 45586TIP3 H1 1863 0.611 8.168 11.082 1.4572 -2.7438 -0.9520 45586TIP3 H2 1864 0.604 8.152 11.232 -1.0978 2.3498 -0.2924 45587TIP3 OH2 1865 5.976 10.582 10.442 -0.5389 -0.3520 0.0048 45587TIP3 H1 1866 5.998 10.652 10.504 -0.5307 -0.0790 -0.3073 45587TIP3 H2 1867 6.041 10.591 10.372 -0.6203 -0.5896 -0.1015 45588TIP3 OH2 1868 0.356 8.491 12.291 0.5426 0.3711 -0.2218 45588TIP3 H1 1869 0.348 8.507 12.385 0.8954 -0.6883 0.0044 45588TIP3 H2 1870 0.449 8.471 12.277 0.0502 -2.4129 -0.2588 45589TIP3 OH2 1871 4.159 5.026 11.474 -0.1840 -0.1397 0.1685 45589TIP3 H1 1872 4.158 4.950 11.415 -0.2603 -0.3377 0.4203 45589TIP3 H2 1873 4.144 4.988 11.561 1.5597 -0.0447 0.5460 45590TIP3 OH2 1874 7.183 9.008 0.449 0.7483 0.2311 0.3098 45590TIP3 H1 1875 7.224 9.093 0.467 -0.4799 0.8216 0.4191 45590TIP3 H2 1876 7.152 8.978 0.534 0.9428 -0.2126 0.2266 45591TIP3 OH2 1877 1.726 10.777 0.730 0.0793 0.0789 0.2730 45591TIP3 H1 1878 1.802 10.835 0.736 1.2766 -1.5270 1.4658 45591TIP3 H2 1879 1.677 10.793 0.811 -0.5025 0.6078 -0.1743 45592TIP3 OH2 1880 5.179 4.089 10.865 0.3226 0.0536 -0.6361 45592TIP3 H1 1881 5.136 4.090 10.780 -1.3931 0.6778 0.1736 45592TIP3 H2 1882 5.194 4.181 10.886 0.8210 -0.0998 -0.3091 45593TIP3 OH2 1883 4.929 9.900 1.058 0.5583 0.1474 0.1551 45593TIP3 H1 1884 4.861 9.859 1.110 0.1837 0.5109 -0.0415 45593TIP3 H2 1885 5.005 9.843 1.068 0.2648 -0.1898 0.4806 45594TIP3 OH2 1886 9.152 3.710 2.647 -0.3524 -0.0390 -0.3233 45594TIP3 H1 1887 9.095 3.682 2.718 -0.6879 -0.4059 -0.7285 45594TIP3 H2 1888 9.226 3.753 2.690 -0.4839 -0.3845 0.2467 45595TIP3 OH2 1889 5.506 6.602 12.443 0.6342 0.6053 -0.4807 45595TIP3 H1 1890 5.512 6.676 12.382 -1.3189 0.5250 -0.8170 45595TIP3 H2 1891 5.483 6.527 12.388 -1.2916 0.5547 0.3433 45596TIP3 OH2 1892 1.281 1.226 5.142 -0.1662 -0.3596 0.4171 45596TIP3 H1 1893 1.241 1.195 5.223 -2.1284 -1.9284 -1.0689 45596TIP3 H2 1894 1.216 1.283 5.103 0.8052 0.4748 -0.0337 45597TIP3 OH2 1895 5.860 6.693 2.849 0.0368 0.2497 1.1559 45597TIP3 H1 1896 5.923 6.737 2.906 -0.3739 0.9874 1.0607 45597TIP3 H2 1897 5.825 6.763 2.794 0.9110 -0.5540 -0.4910 45598TIP3 OH2 1898 9.513 3.061 9.856 0.3642 0.5599 -0.8233 45598TIP3 H1 1899 9.536 3.023 9.941 -2.6192 1.3431 0.4394 45598TIP3 H2 1900 9.517 2.987 9.795 0.4544 -0.4917 0.4203 45599TIP3 OH2 1901 5.636 1.756 14.057 0.0138 0.1743 0.5463 45599TIP3 H1 1902 5.584 1.833 14.081 1.3479 1.2778 0.0157 45599TIP3 H2 1903 5.643 1.705 14.138 1.5428 2.0947 1.6961 45600TIP3 OH2 1904 2.728 5.717 10.611 -0.0268 0.0742 -0.7516 45600TIP3 H1 1905 2.699 5.633 10.576 0.5430 0.0532 -1.1976 45600TIP3 H2 1906 2.812 5.734 10.567 1.0584 -0.2636 1.0692 45601TIP3 OH2 1907 4.253 5.847 2.000 0.0288 -0.0141 -0.0495 45601TIP3 H1 1908 4.291 5.768 2.039 -0.8764 -0.4260 0.0186 45601TIP3 H2 1909 4.326 5.888 1.953 0.5006 -0.9062 -0.1140 45602TIP3 OH2 1910 1.128 4.179 13.194 0.4336 0.0230 -0.5090 45602TIP3 H1 1911 1.180 4.099 13.188 2.6104 1.2331 0.7210 45602TIP3 H2 1912 1.109 4.188 13.287 1.5038 1.6356 -0.4015 45603TIP3 OH2 1913 5.622 1.206 12.671 0.2392 0.4377 -0.3743 45603TIP3 H1 1914 5.564 1.226 12.597 -0.1680 0.7106 0.0168 45603TIP3 H2 1915 5.709 1.196 12.631 -0.0691 0.0167 -0.9667 45604TIP3 OH2 1916 3.646 12.159 2.044 0.2128 0.1848 -0.2377 45604TIP3 H1 1917 3.586 12.157 1.970 -1.1412 0.6550 0.8103 45604TIP3 H2 1918 3.628 12.242 2.088 1.6654 0.3561 0.0993 45605TIP3 OH2 1919 11.231 1.335 4.195 -0.2802 0.5488 0.1182 45605TIP3 H1 1920 11.236 1.282 4.275 0.4826 0.1370 -0.1901 45605TIP3 H2 1921 11.232 1.426 4.226 0.4797 0.3952 0.5627 45606TIP3 OH2 1922 5.628 4.429 10.093 -0.5455 0.0624 0.8767 45606TIP3 H1 1923 5.657 4.500 10.035 0.3219 -1.2875 -0.4319 45606TIP3 H2 1924 5.623 4.469 10.180 -1.4692 2.0609 -0.0368 45607TIP3 OH2 1925 11.077 4.810 0.452 -0.7075 0.1916 0.1240 45607TIP3 H1 1926 11.103 4.816 0.543 1.2771 -1.1551 -0.2976 45607TIP3 H2 1927 11.105 4.723 0.424 -0.8250 0.7464 -1.8964 45608TIP3 OH2 1928 2.007 0.479 8.851 -0.3953 -0.0916 -0.3870 45608TIP3 H1 1929 1.963 0.396 8.872 0.7383 -0.8505 -0.8754 45608TIP3 H2 1930 1.974 0.502 8.765 -0.0407 -0.5354 -0.6494 45609TIP3 OH2 1931 11.057 10.468 2.924 -0.3008 0.4102 0.3597 45609TIP3 H1 1932 11.023 10.480 3.012 -0.0442 -2.0776 0.8649 45609TIP3 H2 1933 11.146 10.504 2.927 0.1188 -0.6625 1.4595 45610TIP3 OH2 1934 7.539 5.111 0.569 -0.6954 -0.2460 -0.1927 45610TIP3 H1 1935 7.626 5.083 0.597 -1.0276 -0.6794 0.4391 45610TIP3 H2 1936 7.536 5.091 0.476 0.1575 0.4970 -0.3890 45611TIP3 OH2 1937 11.996 9.895 11.448 0.2200 -0.2625 0.6819 45611TIP3 H1 1938 11.937 9.958 11.491 1.3700 2.6060 -1.6248 45611TIP3 H2 1939 11.941 9.853 11.382 0.1055 0.4356 0.3254 45612TIP3 OH2 1940 1.229 7.525 9.393 0.2752 -0.0041 -0.3914 45612TIP3 H1 1941 1.190 7.548 9.309 0.8402 1.6884 -0.2267 45612TIP3 H2 1942 1.162 7.545 9.458 -0.1378 -1.2492 -0.4094 45613TIP3 OH2 1943 4.798 6.273 11.119 -0.1156 0.1703 -0.1819 45613TIP3 H1 1944 4.820 6.202 11.058 2.7167 -1.2782 2.2644 45613TIP3 H2 1945 4.795 6.230 11.205 -1.9328 2.4564 0.9873 45614TIP3 OH2 1946 1.879 3.234 3.207 0.3920 0.1778 0.3024 45614TIP3 H1 1947 1.898 3.164 3.269 -1.7431 -1.1652 -0.4531 45614TIP3 H2 1948 1.901 3.196 3.122 0.1334 0.7840 -0.0412 45615TIP3 OH2 1949 9.699 4.010 10.115 0.4940 0.4656 -0.4876 45615TIP3 H1 1950 9.656 3.992 10.032 0.0232 2.9046 -0.8467 45615TIP3 H2 1951 9.701 3.925 10.160 -2.0523 -0.3418 -1.6777 45616TIP3 OH2 1952 1.679 0.376 8.817 0.0091 0.1141 0.5194 45616TIP3 H1 1953 1.710 0.404 8.731 -1.6318 1.9842 0.4634 45616TIP3 H2 1954 1.631 0.451 8.851 -2.8213 -1.8781 1.3430 45617TIP3 OH2 1955 0.296 2.183 12.454 0.5532 -0.2604 0.1757 45617TIP3 H1 1956 0.236 2.172 12.380 0.5077 -1.6137 0.3832 45617TIP3 H2 1957 0.383 2.189 12.413 0.6932 -2.5341 0.0362 45618TIP3 OH2 1958 10.395 1.601 10.225 -0.8919 -0.4275 0.3162 45618TIP3 H1 1959 10.377 1.660 10.298 1.1620 -1.6552 1.9280 45618TIP3 H2 1960 10.365 1.516 10.256 -0.6809 -0.8346 -0.5857 45619TIP3 OH2 1961 1.260 8.344 12.961 -0.6635 -0.5296 0.5013 45619TIP3 H1 1962 1.175 8.374 12.995 0.0692 0.0005 1.9480 45619TIP3 H2 1963 1.263 8.251 12.984 -2.2556 -1.5065 -2.5913 45620TIP3 OH2 1964 2.595 11.256 13.255 0.4586 0.1452 -0.3062 45620TIP3 H1 1965 2.681 11.296 13.265 0.1676 1.3026 -2.1057 45620TIP3 H2 1966 2.537 11.328 13.233 -0.0273 -1.1921 -4.0324 45621TIP3 OH2 1967 5.657 1.458 11.022 -0.2450 1.1124 -0.0247 45621TIP3 H1 1968 5.751 1.440 11.022 -0.0576 2.0370 0.8502 45621TIP3 H2 1969 5.618 1.384 11.069 0.2015 1.4092 0.8396 45622TIP3 OH2 1970 6.703 6.971 10.461 0.1044 0.2995 0.7998 45622TIP3 H1 1971 6.709 6.923 10.544 -0.2639 1.2829 1.4042 45622TIP3 H2 1972 6.788 6.958 10.419 -0.5566 -2.3935 0.0897 45623TIP3 OH2 1973 3.879 8.711 10.370 -0.0958 -0.3055 0.0621 45623TIP3 H1 1974 3.949 8.653 10.340 -0.9847 -1.4188 0.0468 45623TIP3 H2 1975 3.907 8.799 10.343 0.1419 -0.9985 -2.2028 45624TIP3 OH2 1976 8.166 8.199 1.282 0.4590 -0.1915 -0.9926 45624TIP3 H1 1977 8.117 8.281 1.289 -1.9119 -1.5557 -0.1255 45624TIP3 H2 1978 8.257 8.225 1.268 0.0164 2.5989 0.6741 45625TIP3 OH2 1979 7.251 9.000 3.446 0.1778 -0.4188 0.4574 45625TIP3 H1 1980 7.331 8.987 3.496 0.7324 1.9840 0.2908 45625TIP3 H2 1981 7.227 8.912 3.416 2.3236 -1.2810 1.1149 45626TIP3 OH2 1982 5.997 2.411 10.889 0.1389 -1.0451 -0.2481 45626TIP3 H1 1983 5.962 2.416 10.978 -0.4448 0.0812 -0.5162 45626TIP3 H2 1984 6.083 2.371 10.899 1.0835 1.1351 1.1582 45627TIP3 OH2 1985 5.293 0.030 10.597 0.1517 -0.0406 0.0669 45627TIP3 H1 1986 5.227 12.231 10.633 0.7812 -0.2670 0.8802 45627TIP3 H2 1987 5.355 0.042 10.668 1.0715 0.0561 -0.7351 45628TIP3 OH2 1988 3.402 0.265 1.646 -0.4604 0.1219 -0.0388 45628TIP3 H1 1989 3.399 0.170 1.635 1.4007 -0.1595 1.3791 45628TIP3 H2 1990 3.368 0.279 1.735 -1.6257 0.9067 -0.5874 45629TIP3 OH2 1991 11.346 5.278 10.333 0.2783 0.2428 -0.1834 45629TIP3 H1 1992 11.404 5.289 10.408 -0.6398 -0.5245 0.6574 45629TIP3 H2 1993 11.336 5.183 10.324 -0.5118 0.3506 -0.5729 45630TIP3 OH2 1994 2.725 11.701 2.038 -0.0581 -0.3434 0.5482 45630TIP3 H1 1995 2.643 11.662 2.071 -0.1639 -1.3733 -0.8602 45630TIP3 H2 1996 2.700 11.745 1.957 0.7760 -0.6844 0.0937 45631TIP3 OH2 1997 3.643 9.325 1.876 -0.5739 0.6980 -0.1477 45631TIP3 H1 1998 3.674 9.396 1.820 -2.1705 1.1650 -0.4893 45631TIP3 H2 1999 3.597 9.265 1.817 2.1355 -1.5644 -0.1559 45632TIP3 OH2 2000 10.499 8.170 14.094 0.2034 0.0392 0.2157 45632TIP3 H1 2001 10.451 8.197 14.172 1.7746 1.3929 0.7821 45632TIP3 H2 2002 10.494 8.075 14.093 0.5711 -0.0333 2.2537 45633TIP3 OH2 2003 7.525 7.984 2.623 -0.4866 -0.2083 0.2839 45633TIP3 H1 2004 7.578 8.044 2.569 0.1758 -1.2629 -0.2825 45633TIP3 H2 2005 7.530 8.020 2.711 -2.4953 2.1993 -0.4635 45634TIP3 OH2 2006 10.910 7.003 5.063 -0.1602 -0.3006 0.1628 45634TIP3 H1 2007 10.862 6.921 5.051 -0.5403 -0.1658 0.6978 45634TIP3 H2 2008 10.865 7.066 5.006 0.2858 -0.5180 -0.4382 45635TIP3 OH2 2009 9.505 7.248 10.377 -0.4465 -0.0724 -0.5137 45635TIP3 H1 2010 9.509 7.152 10.379 -2.1563 -0.2168 2.4776 45635TIP3 H2 2011 9.413 7.267 10.357 -0.6496 0.8433 1.1391 45636TIP3 OH2 2012 3.627 6.600 12.075 -0.5647 0.1181 0.4697 45636TIP3 H1 2013 3.589 6.515 12.097 2.1045 -1.8951 -1.8629 45636TIP3 H2 2014 3.623 6.603 11.979 2.5589 0.8979 0.2439 45637TIP3 OH2 2015 4.472 3.287 12.002 0.1180 -0.4192 -0.0613 45637TIP3 H1 2016 4.479 3.349 12.074 2.4047 -2.5657 1.7461 45637TIP3 H2 2017 4.550 3.303 11.949 0.1693 -1.0054 -0.1728 45638TIP3 OH2 2018 6.084 9.218 0.890 -1.0848 -0.3437 -0.2010 45638TIP3 H1 2019 6.099 9.280 0.818 0.3869 -1.3783 -0.8500 45638TIP3 H2 2020 6.067 9.273 0.966 -0.7020 0.8376 -0.9383 45639TIP3 OH2 2021 5.570 9.920 11.021 0.3791 0.2307 0.1003 45639TIP3 H1 2022 5.500 9.856 11.028 0.9555 -0.7396 -1.9836 45639TIP3 H2 2023 5.625 9.887 10.949 1.9130 1.9318 0.4166 45640TIP3 OH2 2024 11.102 9.293 10.660 0.6471 0.3458 -0.4133 45640TIP3 H1 2025 11.039 9.337 10.717 0.2852 -1.0226 0.3074 45640TIP3 H2 2026 11.129 9.216 10.710 0.7809 -0.5775 -1.8604 45641TIP3 OH2 2027 11.603 4.550 13.478 -0.0008 0.4373 0.1010 45641TIP3 H1 2028 11.681 4.582 13.432 -1.7624 2.0542 -2.0194 45641TIP3 H2 2029 11.613 4.582 13.567 0.8321 2.4121 -0.6470 45642TIP3 OH2 2030 2.496 9.880 4.474 -0.7250 0.0189 0.7855 45642TIP3 H1 2031 2.506 9.820 4.400 0.2043 0.7120 0.3293 45642TIP3 H2 2032 2.500 9.967 4.435 -2.3520 0.4048 1.3999 45643TIP3 OH2 2033 2.998 6.049 10.700 -0.1331 -0.0852 -0.4172 45643TIP3 H1 2034 2.958 6.045 10.613 -0.4717 0.3483 -0.2898 45643TIP3 H2 2035 3.084 6.086 10.686 0.2013 -0.9395 -0.6876 45644TIP3 OH2 2036 5.159 6.380 3.161 0.4874 0.2494 -0.0738 45644TIP3 H1 2037 5.231 6.352 3.218 0.8519 0.4253 -0.4341 45644TIP3 H2 2038 5.191 6.361 3.072 -1.0451 -2.3325 -0.1577 45645TIP3 OH2 2039 11.255 2.621 13.795 -0.1474 -0.1687 -0.3682 45645TIP3 H1 2040 11.228 2.655 13.710 0.9697 0.1288 -0.6257 45645TIP3 H2 2041 11.350 2.609 13.787 -0.0253 -0.1389 0.8344 45646TIP3 OH2 2042 1.467 0.759 1.548 0.3398 -0.0542 -0.1378 45646TIP3 H1 2043 1.549 0.725 1.583 0.1514 0.0724 0.4300 45646TIP3 H2 2044 1.405 0.687 1.556 -0.2386 0.5874 1.6899 45647TIP3 OH2 2045 4.533 9.769 5.491 0.5244 0.1005 0.0654 45647TIP3 H1 2046 4.558 9.714 5.565 -0.9321 0.1800 0.6434 45647TIP3 H2 2047 4.536 9.858 5.524 0.1320 0.1566 -0.0390 45648TIP3 OH2 2048 4.439 7.770 4.299 -0.1480 0.3213 0.1550 45648TIP3 H1 2049 4.529 7.741 4.315 0.2133 0.7162 -1.0606 45648TIP3 H2 2050 4.406 7.796 4.385 -0.0509 -2.4001 1.1087 45649TIP3 OH2 2051 7.229 8.286 2.325 0.0267 0.0347 -0.1558 45649TIP3 H1 2052 7.274 8.333 2.395 0.3586 -2.5475 1.4977 45649TIP3 H2 2053 7.286 8.296 2.249 1.3007 0.2477 0.7996 45650TIP3 OH2 2054 9.641 1.324 12.023 0.4153 -0.0543 0.6067 45650TIP3 H1 2055 9.665 1.246 12.073 0.7139 -0.7347 -0.5733 45650TIP3 H2 2056 9.707 1.330 11.954 0.0245 0.8831 0.3025 45651TIP3 OH2 2057 11.813 0.853 13.905 -0.4020 0.1843 0.1684 45651TIP3 H1 2058 11.718 0.859 13.913 -0.1708 3.0777 2.2099 45651TIP3 H2 2059 11.844 0.836 13.993 1.0045 -3.6926 -0.8576 45652TIP3 OH2 2060 1.505 10.967 13.852 0.0668 0.6260 -0.4535 45652TIP3 H1 2061 1.449 10.959 13.774 -1.6841 0.8155 0.7400 45652TIP3 H2 2062 1.483 11.053 13.888 1.4647 0.8837 -0.1668 45653TIP3 OH2 2063 11.964 3.145 11.612 0.4545 0.0799 -0.2479 45653TIP3 H1 2064 12.039 3.179 11.659 -0.1317 -0.3902 1.0668 45653TIP3 H2 2065 11.950 3.207 11.540 0.1490 1.9791 1.3592 45654TIP3 OH2 2066 0.528 3.255 9.326 0.0749 -0.5711 0.4261 45654TIP3 H1 2067 0.615 3.290 9.310 0.3069 -1.2770 0.0931 45654TIP3 H2 2068 0.468 3.326 9.303 0.4748 -0.8574 -1.7077 45655TIP3 OH2 2069 9.432 7.060 9.721 0.0277 0.1615 -0.3134 45655TIP3 H1 2070 9.368 7.090 9.786 -1.1758 -1.0155 -0.9155 45655TIP3 H2 2071 9.391 6.983 9.681 2.0128 -0.8962 -0.4168 45656TIP3 OH2 2072 2.219 1.039 13.298 -0.0898 0.8209 -0.4031 45656TIP3 H1 2073 2.211 1.054 13.203 0.0115 -0.7746 -0.7004 45656TIP3 H2 2074 2.165 0.962 13.314 -0.0753 1.0535 0.8476 45657TIP3 OH2 2075 6.355 5.455 3.954 0.6504 0.0200 -0.2076 45657TIP3 H1 2076 6.325 5.545 3.965 2.3108 0.5388 0.3457 45657TIP3 H2 2077 6.377 5.448 3.861 -1.5849 -0.5537 -0.7719 45658TIP3 OH2 2078 1.717 0.819 0.182 -0.9023 -0.2472 -0.9294 45658TIP3 H1 2079 1.705 0.804 0.088 2.0307 -3.1493 -1.0117 45658TIP3 H2 2080 1.664 0.752 0.224 -0.5998 -0.2790 -0.5946 45659TIP3 OH2 2081 4.355 12.009 13.230 -0.0901 0.1479 0.0160 45659TIP3 H1 2082 4.416 11.962 13.288 0.7703 0.9299 -0.2337 45659TIP3 H2 2083 4.278 12.025 13.284 0.8004 1.1057 1.0534 45660TIP3 OH2 2084 5.895 12.255 3.589 -0.1038 0.4174 -0.0541 45660TIP3 H1 2085 5.933 12.199 3.657 0.4246 0.9405 0.0889 45660TIP3 H2 2086 5.801 12.242 3.598 -0.0312 0.3316 0.6509 45661TIP3 OH2 2087 6.739 2.926 0.534 -0.1564 0.8766 -0.1681 45661TIP3 H1 2088 6.736 2.873 0.614 -0.3420 1.7780 0.4373 45661TIP3 H2 2089 6.775 2.867 0.468 0.1356 0.1544 0.6121 45662TIP3 OH2 2090 4.323 1.878 2.209 -0.2084 -0.2422 -0.0289 45662TIP3 H1 2091 4.272 1.907 2.134 -0.5056 0.8025 0.5587 45662TIP3 H2 2092 4.351 1.789 2.186 -0.0654 0.1484 -1.4808 45663TIP3 OH2 2093 7.945 10.256 3.440 -0.1749 -0.1743 0.2773 45663TIP3 H1 2094 7.994 10.257 3.522 2.2168 -1.4551 -1.0288 45663TIP3 H2 2095 7.917 10.165 3.430 2.4963 -0.8809 -1.8455 45664TIP3 OH2 2096 7.017 6.440 12.216 1.0931 -0.8427 -0.3851 45664TIP3 H1 2097 7.032 6.354 12.256 1.3680 -0.9248 -0.6620 45664TIP3 H2 2098 6.927 6.435 12.183 0.3582 -0.2868 1.4282 45665TIP3 OH2 2099 5.545 9.525 5.269 0.1205 -0.2540 -0.7081 45665TIP3 H1 2100 5.566 9.436 5.298 -0.5707 -0.4181 -0.6849 45665TIP3 H2 2101 5.616 9.579 5.303 1.2952 -0.9973 -1.9057 45666TIP3 OH2 2102 1.190 3.325 12.866 0.5774 0.5598 0.2398 45666TIP3 H1 2103 1.221 3.245 12.824 -0.9942 1.1499 -2.2563 45666TIP3 H2 2104 1.096 3.314 12.873 0.4708 1.7387 0.9272 45667TIP3 OH2 2105 4.940 5.549 12.682 0.7191 -0.2464 0.1771 45667TIP3 H1 2106 4.966 5.637 12.653 -0.7151 0.7918 1.8729 45667TIP3 H2 2107 4.869 5.525 12.622 0.7908 -0.0460 0.0085 45668TIP3 OH2 2108 7.191 0.305 2.746 -0.0799 0.3217 -0.2736 45668TIP3 H1 2109 7.276 0.327 2.708 0.9251 0.6641 2.0415 45668TIP3 H2 2110 7.128 0.328 2.678 1.4828 2.5429 -1.0825 45669TIP3 OH2 2111 10.943 5.008 2.091 0.4231 -0.3979 -0.3635 45669TIP3 H1 2112 10.875 5.017 2.024 0.0590 -0.6666 -0.0308 45669TIP3 H2 2113 11.021 4.981 2.042 -0.2486 -2.2093 -0.4874 45670TIP3 OH2 2114 5.530 7.541 3.855 -0.0852 0.1832 0.5137 45670TIP3 H1 2115 5.582 7.472 3.814 -0.0300 -0.5765 1.8097 45670TIP3 H2 2116 5.579 7.621 3.837 -0.1045 -0.0939 -0.9361 45671TIP3 OH2 2117 8.147 6.925 10.460 -0.2851 -0.1377 0.2396 45671TIP3 H1 2118 8.092 6.943 10.536 0.8490 -0.6256 1.1890 45671TIP3 H2 2119 8.231 6.965 10.480 -0.0943 0.1123 -0.9580 45672TIP3 OH2 2120 4.934 4.558 11.049 -0.4532 -0.5129 -0.3742 45672TIP3 H1 2121 4.927 4.587 11.140 -2.3233 -0.6915 -0.4248 45672TIP3 H2 2122 4.849 4.581 11.010 -0.3521 -2.0403 -1.5880 45673TIP3 OH2 2123 9.795 7.024 4.621 -0.3014 -0.1794 -1.1026 45673TIP3 H1 2124 9.884 6.990 4.634 0.6086 1.6935 -2.1018 45673TIP3 H2 2125 9.782 7.019 4.526 -1.9829 -2.0195 -0.8410 45674TIP3 OH2 2126 5.461 11.406 2.311 -0.5814 -0.8604 0.0760 45674TIP3 H1 2127 5.443 11.492 2.273 2.0079 -1.4205 -2.7900 45674TIP3 H2 2128 5.556 11.402 2.318 -0.6562 -3.2446 0.8334 45675TIP3 OH2 2129 6.099 4.576 3.657 0.0269 -0.0165 -0.3808 45675TIP3 H1 2130 6.097 4.499 3.601 0.1314 -1.2295 1.2133 45675TIP3 H2 2131 6.191 4.585 3.682 -0.2013 -0.2639 0.5955 45676TIP3 OH2 2132 9.120 8.060 10.053 0.7510 -0.2100 -0.1967 45676TIP3 H1 2133 9.083 8.141 10.020 1.2669 0.9625 1.9270 45676TIP3 H2 2134 9.093 7.994 9.989 -1.5597 1.2283 -0.8428 45677TIP3 OH2 2135 3.372 5.348 9.269 -0.1413 0.0431 -0.0272 45677TIP3 H1 2136 3.389 5.329 9.177 -0.6449 0.6073 -0.2483 45677TIP3 H2 2137 3.293 5.299 9.289 -0.0759 -0.0180 0.0773 45678TIP3 OH2 2138 5.811 10.063 10.189 -0.1593 0.2489 -0.1153 45678TIP3 H1 2139 5.794 10.089 10.279 -0.5150 -2.6467 0.7622 45678TIP3 H2 2140 5.863 9.983 10.197 -0.7687 -0.4542 -2.4703 45679TIP3 OH2 2141 12.088 12.018 1.021 -0.1102 0.6407 -0.0611 45679TIP3 H1 2142 12.011 12.069 0.993 -0.4193 -0.8583 -2.1835 45679TIP3 H2 2143 12.149 12.026 0.949 1.1852 0.6101 0.9951 45680TIP3 OH2 2144 8.229 11.342 10.596 0.9936 0.6228 -0.0243 45680TIP3 H1 2145 8.325 11.347 10.600 1.2358 -0.9095 -2.1909 45680TIP3 H2 2146 8.204 11.418 10.544 0.6818 2.5529 2.6930 45681TIP3 OH2 2147 4.091 7.401 1.595 -0.1806 0.0034 0.4391 45681TIP3 H1 2148 4.185 7.410 1.583 -0.1602 1.7826 1.4762 45681TIP3 H2 2149 4.060 7.358 1.516 1.6390 -1.7895 0.6328 45682TIP3 OH2 2150 7.285 4.911 4.421 0.3380 -0.0587 -0.3618 45682TIP3 H1 2151 7.377 4.938 4.414 0.8151 -1.4995 -0.0799 45682TIP3 H2 2152 7.267 4.914 4.515 0.8767 -2.0441 -0.1376 45683TIP3 OH2 2153 5.035 10.467 4.590 -0.5397 0.5783 0.4115 45683TIP3 H1 2154 4.966 10.442 4.529 -0.5286 -0.9235 0.9686 45683TIP3 H2 2155 5.053 10.387 4.640 1.2564 1.0644 0.6085 45684TIP3 OH2 2156 7.176 6.094 0.084 -0.3422 0.1935 -0.1299 45684TIP3 H1 2157 7.102 6.051 0.042 0.6213 -1.3249 -0.3722 45684TIP3 H2 2158 7.235 6.022 0.107 -0.3667 0.9968 2.9591 45685TIP3 OH2 2159 6.319 5.012 10.081 -0.8383 -0.4707 -0.3339 45685TIP3 H1 2160 6.286 5.095 10.117 -0.1301 0.1558 -1.0909 45685TIP3 H2 2161 6.240 4.963 10.059 -1.2762 -0.4155 1.0317 45686TIP3 OH2 2162 7.825 9.949 4.946 -0.0316 0.8096 0.7184 45686TIP3 H1 2163 7.803 9.933 5.038 -1.5253 -0.4370 0.1733 45686TIP3 H2 2164 7.921 9.955 4.946 -0.0211 1.3859 2.4132 45687TIP3 OH2 2165 2.845 11.193 3.806 0.2164 -0.0974 0.6725 45687TIP3 H1 2166 2.938 11.184 3.783 -0.2382 -0.4167 -1.1203 45687TIP3 H2 2167 2.798 11.151 3.735 -1.3679 1.0853 0.9680 45688TIP3 OH2 2168 6.643 11.686 3.476 0.0947 0.6953 -0.6053 45688TIP3 H1 2169 6.633 11.643 3.391 -1.7300 -0.1240 -0.0204 45688TIP3 H2 2170 6.664 11.615 3.537 2.2308 1.3788 -0.4540 45689TIP3 OH2 2171 10.841 9.564 12.332 -0.2073 -0.6516 0.1642 45689TIP3 H1 2172 10.853 9.483 12.283 0.3259 0.2600 -1.2451 45689TIP3 H2 2173 10.923 9.577 12.379 -0.2025 -0.7784 0.1909 45690TIP3 OH2 2174 0.006 7.659 11.871 -0.2185 -0.2066 0.0430 45690TIP3 H1 2175 0.051 7.655 11.786 -2.8018 1.2562 -1.5528 45690TIP3 H2 2176 12.195 7.721 11.856 -1.1873 -0.4389 3.1459 45691TIP3 OH2 2177 1.865 2.624 5.311 0.2285 0.1720 0.1115 45691TIP3 H1 2178 1.829 2.546 5.353 -0.9699 0.9379 0.5713 45691TIP3 H2 2179 1.953 2.633 5.348 0.3461 -0.8920 0.1261 45692TIP3 OH2 2180 2.697 6.895 13.618 0.0241 0.1070 -0.1737 45692TIP3 H1 2181 2.780 6.854 13.641 -0.1376 -0.3177 -0.3309 45692TIP3 H2 2182 2.690 6.970 13.676 0.1148 -0.3515 0.4394 45693TIP3 OH2 2183 3.913 0.680 1.746 0.4607 -0.6011 0.2711 45693TIP3 H1 2184 3.910 0.591 1.711 -1.4500 -0.7123 0.6005 45693TIP3 H2 2185 3.853 0.678 1.821 0.6365 0.8915 0.4830 45694TIP3 OH2 2186 9.029 2.727 1.179 0.1876 -0.1117 -0.1094 45694TIP3 H1 2187 8.949 2.731 1.231 -0.3828 0.1649 -0.9982 45694TIP3 H2 2188 9.003 2.753 1.091 0.8619 -1.8304 -0.8626 45695TIP3 OH2 2189 11.037 1.065 0.781 0.4444 -0.7753 -0.1885 45695TIP3 H1 2190 11.030 1.157 0.805 2.6231 -1.0592 1.9224 45695TIP3 H2 2191 11.067 1.066 0.690 1.4042 0.6320 0.1202 45696TIP3 OH2 2192 10.980 2.982 2.420 0.2136 -0.4029 0.7039 45696TIP3 H1 2193 10.888 2.992 2.397 0.4126 2.9984 0.9087 45696TIP3 H2 2194 10.981 2.979 2.516 0.2650 -1.9073 0.6787 45697TIP3 OH2 2195 9.775 8.566 1.397 -0.0708 0.0534 -0.1393 45697TIP3 H1 2196 9.781 8.478 1.360 -0.9559 -0.2637 0.4451 45697TIP3 H2 2197 9.849 8.572 1.457 0.5106 0.0396 -0.8421 45698TIP3 OH2 2198 10.548 6.578 0.248 0.5345 0.2384 -0.6438 45698TIP3 H1 2199 10.623 6.519 0.238 -0.0118 -0.5973 0.0810 45698TIP3 H2 2200 10.472 6.521 0.235 0.0129 1.1272 -1.6362 45699TIP3 OH2 2201 1.071 0.908 14.009 -0.6255 0.4980 -0.3174 45699TIP3 H1 2202 1.098 0.967 14.080 -0.9645 -0.3307 0.5206 45699TIP3 H2 2203 1.018 0.962 13.951 -0.7072 1.0837 0.2965 45700TIP3 OH2 2204 5.633 6.214 3.556 -0.0502 -0.5128 0.2428 45700TIP3 H1 2205 5.647 6.123 3.530 1.4852 0.1315 -1.3973 45700TIP3 H2 2206 5.612 6.260 3.475 0.7938 0.8710 0.7648 45701TIP3 OH2 2207 10.069 1.550 13.502 0.0202 -0.5425 -0.0112 45701TIP3 H1 2208 10.102 1.572 13.414 -1.0813 -1.8681 -0.7966 45701TIP3 H2 2209 10.138 1.578 13.561 1.1577 -0.3617 -1.3616 45702TIP3 OH2 2210 3.733 0.039 13.560 0.2793 -0.1907 0.5474 45702TIP3 H1 2211 3.785 12.236 13.511 -1.7086 -1.3433 -0.1631 45702TIP3 H2 2212 3.755 0.023 13.651 -1.1469 -2.8748 0.5017 45703TIP3 OH2 2213 2.632 12.077 1.365 -0.2631 0.2858 -0.2712 45703TIP3 H1 2214 2.661 11.986 1.358 1.5002 0.7110 0.7491 45703TIP3 H2 2215 2.694 12.126 1.311 -0.5211 1.0030 0.0690 45704TIP3 OH2 2216 2.179 8.448 3.791 0.0827 -0.0243 -0.1327 45704TIP3 H1 2217 2.187 8.416 3.881 -0.1444 0.3028 0.0047 45704TIP3 H2 2218 2.201 8.372 3.737 0.2095 -0.2255 0.1983 45705TIP3 OH2 2219 7.144 11.601 2.077 -0.2088 -0.3333 -0.1856 45705TIP3 H1 2220 7.228 11.627 2.039 0.8429 -1.1845 1.4758 45705TIP3 H2 2221 7.133 11.659 2.152 -1.1275 -0.2373 -0.3828 45706TIP3 OH2 2222 12.038 3.050 2.180 0.1200 0.2832 0.0324 45706TIP3 H1 2223 11.965 3.061 2.240 -1.4828 0.1613 -1.7797 45706TIP3 H2 2224 12.050 3.136 2.140 2.6997 0.9853 2.0627 45707TIP3 OH2 2225 7.997 11.057 3.820 -0.3682 0.0275 0.0503 45707TIP3 H1 2226 7.940 11.117 3.772 0.1391 -0.2472 -0.9107 45707TIP3 H2 2227 8.060 11.025 3.755 0.8206 0.2275 1.0497 45708TIP3 OH2 2228 11.186 9.328 12.904 0.3763 0.4689 -0.1757 45708TIP3 H1 2229 11.257 9.328 12.840 -0.3389 -0.7981 -1.0044 45708TIP3 H2 2230 11.230 9.341 12.988 1.5155 0.3892 -0.7381 45709TIP3 OH2 2231 2.383 0.297 0.276 -0.2233 -0.4268 -0.0906 45709TIP3 H1 2232 2.406 0.226 0.336 -0.2087 -0.9356 -0.6854 45709TIP3 H2 2233 2.335 0.254 0.205 0.0322 0.1099 -0.6025 45710TIP3 OH2 2234 5.781 1.982 11.824 -0.6844 -0.5055 0.1226 45710TIP3 H1 2235 5.861 1.947 11.785 -0.5879 -0.8304 0.6082 45710TIP3 H2 2236 5.774 1.938 11.909 1.1020 2.8602 2.2382 45711TIP3 OH2 2237 2.813 1.859 4.899 -0.3019 -0.4128 0.4175 45711TIP3 H1 2238 2.827 1.902 4.815 -0.1645 -0.4539 0.4183 45711TIP3 H2 2239 2.722 1.831 4.897 -1.7074 3.3699 2.0150 45712TIP3 OH2 2240 10.915 4.520 11.625 0.1085 0.3814 0.0695 45712TIP3 H1 2241 10.827 4.521 11.588 0.5482 3.0186 -1.1266 45712TIP3 H2 2242 10.953 4.437 11.595 -1.3842 0.0138 -0.8932 45713TIP3 OH2 2243 5.147 8.187 11.813 -0.8312 -0.2866 0.6928 45713TIP3 H1 2244 5.184 8.098 11.818 -0.3185 -0.0172 2.1972 45713TIP3 H2 2245 5.053 8.173 11.803 -1.0085 -1.0645 2.8442 45714TIP3 OH2 2246 0.355 0.302 12.918 0.6161 -0.7956 0.0910 45714TIP3 H1 2247 0.447 0.277 12.908 0.5397 -1.1788 0.3458 45714TIP3 H2 2248 0.354 0.362 12.993 0.7274 -0.4040 -0.2181 45715TIP3 OH2 2249 1.986 10.217 2.646 -0.2340 0.1951 -0.6376 45715TIP3 H1 2250 1.932 10.175 2.713 -0.2533 -0.4576 -1.0432 45715TIP3 H2 2251 2.055 10.153 2.628 1.1660 1.3511 0.4494 45716TIP3 OH2 2252 0.688 6.685 2.355 0.2020 -0.0116 -0.1076 45716TIP3 H1 2253 0.593 6.696 2.353 0.2634 0.5110 -0.6696 45716TIP3 H2 2254 0.710 6.681 2.448 -0.3260 0.2904 0.0387 45717TIP3 OH2 2255 11.688 2.804 8.843 -0.3746 -0.2015 0.5544 45717TIP3 H1 2256 11.603 2.815 8.887 -1.1760 -0.9277 -0.7524 45717TIP3 H2 2257 11.730 2.732 8.889 -1.5613 -1.5086 -0.3528 45718TIP3 OH2 2258 6.013 11.244 2.818 -0.0721 -0.5177 0.0875 45718TIP3 H1 2259 6.038 11.216 2.730 1.1026 -1.6819 0.7792 45718TIP3 H2 2260 6.017 11.165 2.871 -0.5849 0.2134 1.2502 45719TIP3 OH2 2261 10.427 0.037 13.014 0.0452 -0.4426 0.7032 45719TIP3 H1 2262 10.360 0.041 13.082 -1.0059 -2.4929 -0.1269 45719TIP3 H2 2263 10.510 0.045 13.061 -0.6518 -1.9031 2.2673 45720TIP3 OH2 2264 6.693 7.012 3.235 -0.4438 -0.1734 0.1262 45720TIP3 H1 2265 6.681 7.079 3.167 -0.4997 -0.7172 -0.4056 45720TIP3 H2 2266 6.771 7.040 3.282 -0.7210 0.5102 0.2017 45721TIP3 OH2 2267 2.057 7.180 12.329 0.0392 0.0987 -0.5104 45721TIP3 H1 2268 2.141 7.145 12.358 0.0100 -1.1756 -1.8644 45721TIP3 H2 2269 1.991 7.126 12.373 -0.1032 1.1066 0.5633 45722TIP3 OH2 2270 0.454 2.255 2.654 0.0861 -0.2066 0.0553 45722TIP3 H1 2271 0.545 2.250 2.627 0.4944 -2.7006 1.5901 45722TIP3 H2 2272 0.407 2.288 2.577 2.1880 0.8512 -0.8533 45723TIP3 OH2 2273 2.347 2.268 2.784 -0.1650 0.2569 0.0001 45723TIP3 H1 2274 2.394 2.216 2.719 2.9010 0.5988 1.7548 45723TIP3 H2 2275 2.320 2.205 2.851 -0.9175 0.2845 -0.2629 45724TIP3 OH2 2276 3.784 0.267 11.913 -0.1318 -0.0308 0.0082 45724TIP3 H1 2277 3.820 0.227 11.992 -0.5279 0.9284 0.6828 45724TIP3 H2 2278 3.730 0.340 11.944 0.1041 0.6758 -1.1578 45725TIP3 OH2 2279 11.503 0.249 13.072 -0.1635 -0.1623 -0.2649 45725TIP3 H1 2280 11.593 0.263 13.101 -0.1297 -0.5806 -0.1647 45725TIP3 H2 2281 11.480 0.162 13.105 0.5302 -1.5036 -3.0191 45726TIP3 OH2 2282 7.241 5.559 11.667 -0.3195 0.0029 0.2428 45726TIP3 H1 2283 7.245 5.468 11.697 -0.4015 -0.6266 -1.5776 45726TIP3 H2 2284 7.332 5.586 11.659 -0.2401 -0.5440 -0.9508 45727TIP3 OH2 2285 9.595 8.985 8.180 0.3855 0.8432 0.0397 45727TIP3 H1 2286 9.501 8.990 8.195 0.0805 -0.7433 -0.9770 45727TIP3 H2 2287 9.634 9.038 8.249 -1.2357 1.3129 0.6405 45728TIP3 OH2 2288 0.343 2.815 4.290 -0.1374 -0.5437 -0.3542 45728TIP3 H1 2289 0.252 2.789 4.302 -0.6047 0.9212 -0.5462 45728TIP3 H2 2290 0.393 2.753 4.345 -1.2243 -1.3737 -0.2634 45729TIP3 OH2 2291 11.202 2.144 12.921 0.7884 -0.1612 0.6890 45729TIP3 H1 2292 11.198 2.153 12.826 -0.5237 -0.9567 0.6427 45729TIP3 H2 2293 11.112 2.158 12.951 1.1057 -0.3148 1.7794 45730TIP3 OH2 2294 10.740 2.839 10.800 0.7892 0.0236 0.1326 45730TIP3 H1 2295 10.677 2.769 10.784 0.7124 0.1752 -0.2409 45730TIP3 H2 2296 10.715 2.908 10.738 1.3283 0.0818 -0.0219 45731TIP3 OH2 2297 2.209 6.368 13.854 0.1443 -0.0474 0.4954 45731TIP3 H1 2298 2.150 6.326 13.916 -0.6342 -0.3645 -0.4466 45731TIP3 H2 2299 2.254 6.295 13.811 -0.8178 0.0871 -0.7646 45732TIP3 OH2 2300 2.894 11.228 3.201 0.0820 0.1298 0.1855 45732TIP3 H1 2301 2.897 11.323 3.213 1.1003 0.1858 -0.4271 45732TIP3 H2 2302 2.953 11.211 3.128 -0.8587 -0.8833 -0.3702 45733TIP3 OH2 2303 1.552 2.491 5.414 0.3359 0.1973 -0.1191 45733TIP3 H1 2304 1.616 2.533 5.472 1.9478 1.9918 -2.9737 45733TIP3 H2 2305 1.490 2.561 5.393 -0.1692 -0.4009 -0.6463 45734TIP3 OH2 2306 2.310 8.046 2.664 -0.5868 0.0486 0.1224 45734TIP3 H1 2307 2.321 7.952 2.681 -0.3976 -0.2787 -1.6252 45734TIP3 H2 2308 2.396 8.084 2.683 -0.3816 -0.2903 -0.1203 45735TIP3 OH2 2309 7.685 5.746 8.846 -0.1074 0.2929 0.4274 45735TIP3 H1 2310 7.726 5.827 8.816 3.3560 -1.4130 -0.0147 45735TIP3 H2 2311 7.680 5.692 8.767 -1.6282 -0.2213 0.8518 45736TIP3 OH2 2312 1.394 0.104 14.144 0.0953 -0.0242 0.4393 45736TIP3 H1 2313 1.426 0.101 0.001 0.4110 -0.3747 0.3225 45736TIP3 H2 2314 1.374 0.013 14.123 -3.2554 0.4036 1.2720 45737TIP3 OH2 2315 5.420 2.707 12.312 0.2672 -0.3191 -0.0652 45737TIP3 H1 2316 5.514 2.725 12.308 0.3590 -0.6253 0.5838 45737TIP3 H2 2317 5.414 2.623 12.359 -0.2949 -0.5928 -0.6157 45738TIP3 OH2 2318 5.731 6.691 12.580 0.1555 -0.4847 -0.6507 45738TIP3 H1 2319 5.645 6.656 12.555 -0.6165 0.0553 1.0642 45738TIP3 H2 2320 5.736 6.676 12.675 0.9990 1.4301 -0.3413 45739TIP3 OH2 2321 1.881 1.488 11.167 0.1883 -0.0865 -0.9128 45739TIP3 H1 2322 1.821 1.448 11.231 0.5017 3.0391 1.5892 45739TIP3 H2 2323 1.965 1.445 11.183 -0.1007 -0.4577 -0.3425 45740TIP3 OH2 2324 12.209 11.010 2.976 0.0471 -0.5012 0.1425 45740TIP3 H1 2325 0.010 10.997 2.904 -0.4982 0.1026 -0.4534 45740TIP3 H2 2326 12.248 11.077 3.031 -0.5610 0.6756 -0.8235 45741TIP3 OH2 2327 7.156 2.243 2.083 -0.2679 0.0298 -0.1173 45741TIP3 H1 2328 7.076 2.279 2.121 0.7643 0.4272 1.7967 45741TIP3 H2 2329 7.219 2.244 2.154 0.8271 -2.3676 -0.9540 45742TIP3 OH2 2330 4.948 9.318 1.132 -0.0264 -0.3902 0.0788 45742TIP3 H1 2331 4.987 9.354 1.053 -1.9643 0.1588 -0.6705 45742TIP3 H2 2332 4.872 9.268 1.101 0.6492 -2.3620 1.3830 45743TIP3 OH2 2333 5.947 8.940 5.121 -0.7002 0.2068 -0.3435 45743TIP3 H1 2334 5.889 8.996 5.172 -0.6804 -0.3091 0.2605 45743TIP3 H2 2335 5.990 8.884 5.186 2.0509 1.9264 -0.5330 45744TIP3 OH2 2336 6.368 0.375 5.307 -0.2513 0.1400 0.3763 45744TIP3 H1 2337 6.411 0.300 5.348 -0.9001 0.6690 2.1543 45744TIP3 H2 2338 6.410 0.452 5.347 -1.4772 0.6704 0.7047 45745TIP3 OH2 2339 0.406 10.573 13.868 0.1042 0.2340 -0.5401 45745TIP3 H1 2340 0.475 10.519 13.830 -0.2684 -0.1151 -0.7334 45745TIP3 H2 2341 0.428 10.578 13.961 -0.1841 -0.7657 -0.4053 45746TIP3 OH2 2342 3.458 1.075 3.743 0.3364 0.1410 -0.8976 45746TIP3 H1 2343 3.373 1.046 3.776 0.2604 0.2416 -1.0033 45746TIP3 H2 2344 3.455 1.170 3.750 0.3808 0.1536 -1.0477 45747TIP3 OH2 2345 0.631 3.921 4.327 0.0655 0.0225 -0.0563 45747TIP3 H1 2346 0.563 3.905 4.262 -0.7164 1.1192 0.4640 45747TIP3 H2 2347 0.706 3.954 4.278 0.9967 -3.0418 -0.9027 45748TIP3 OH2 2348 2.725 10.086 4.666 -0.0887 -0.1217 0.4094 45748TIP3 H1 2349 2.658 10.061 4.730 -1.0306 1.6425 0.1923 45748TIP3 H2 2350 2.677 10.089 4.582 0.3693 0.6687 0.1667 45749TIP3 OH2 2351 10.885 4.800 4.821 0.2443 0.2791 0.1389 45749TIP3 H1 2352 10.832 4.795 4.900 -0.7465 -0.4573 -0.5419 45749TIP3 H2 2353 10.823 4.822 4.751 1.0886 0.8800 -0.4486 45750TIP3 OH2 2354 8.884 0.625 12.364 0.1993 -0.0371 -0.2566 45750TIP3 H1 2355 8.966 0.631 12.314 0.4935 -0.0884 0.2154 45750TIP3 H2 2356 8.845 0.542 12.337 -0.5696 0.7857 -1.7971 45751TIP3 OH2 2357 11.499 3.429 9.803 0.2652 -0.2322 -0.5893 45751TIP3 H1 2358 11.590 3.458 9.792 -0.0532 0.4104 -1.7106 45751TIP3 H2 2359 11.469 3.474 9.881 0.7548 -0.0454 -0.5043 45752TIP3 OH2 2360 1.985 11.677 3.272 0.3751 0.2033 -0.6003 45752TIP3 H1 2361 2.066 11.642 3.309 1.0235 0.9949 -1.2326 45752TIP3 H2 2362 1.926 11.686 3.348 0.2137 -2.0574 -0.3833 45753TIP3 OH2 2363 1.911 3.831 9.912 -0.4784 0.1264 0.1970 45753TIP3 H1 2364 1.876 3.816 9.825 0.9694 -1.1724 -0.2025 45753TIP3 H2 2365 1.879 3.757 9.964 -0.9748 0.6605 0.6680 45754TIP3 OH2 2366 1.515 6.688 0.608 0.2293 0.2760 0.3080 45754TIP3 H1 2367 1.575 6.672 0.681 -0.2831 0.4283 0.7682 45754TIP3 H2 2368 1.465 6.766 0.634 -0.6318 -0.2399 0.2427 45755TIP3 OH2 2369 11.132 7.844 10.439 0.1860 -0.0080 -0.3850 45755TIP3 H1 2370 11.175 7.761 10.418 -1.3003 -0.9947 0.3509 45755TIP3 H2 2371 11.071 7.823 10.509 1.6075 2.2503 1.6839 45756TIP3 OH2 2372 11.692 10.141 11.875 0.0036 0.2533 -0.5485 45756TIP3 H1 2373 11.684 10.118 11.782 -1.0665 1.3581 -0.7562 45756TIP3 H2 2374 11.787 10.147 11.890 0.2694 -1.9168 -1.0377 45757TIP3 OH2 2375 9.157 10.685 13.941 -0.0275 0.1959 -0.1892 45757TIP3 H1 2376 9.242 10.676 13.899 0.6299 1.1726 0.8574 45757TIP3 H2 2377 9.125 10.771 13.913 -1.4081 -0.7966 -1.8063 45758TIP3 OH2 2378 4.172 9.714 11.466 -0.6689 -0.2030 0.0267 45758TIP3 H1 2379 4.251 9.769 11.463 -0.3866 -0.6127 -2.3257 45758TIP3 H2 2380 4.128 9.739 11.547 1.8912 -0.0022 1.4590 45759TIP3 OH2 2381 4.677 7.375 9.766 0.5444 -0.2632 -0.0408 45759TIP3 H1 2382 4.767 7.402 9.754 1.0947 -2.1340 -0.5355 45759TIP3 H2 2383 4.676 7.328 9.850 -0.0124 -0.0769 0.0662 45760TIP3 OH2 2384 10.807 2.206 1.519 0.3660 -0.0261 -0.4646 45760TIP3 H1 2385 10.897 2.226 1.493 0.2918 0.9465 -0.0517 45760TIP3 H2 2386 10.780 2.283 1.569 0.4689 -1.6662 2.3698 45761TIP3 OH2 2387 1.055 3.975 11.051 -0.1986 0.0543 0.1663 45761TIP3 H1 2388 1.049 3.949 11.143 -0.2372 -0.3852 0.0421 45761TIP3 H2 2389 1.110 4.054 11.051 -0.9165 0.5622 0.6572 45762TIP3 OH2 2390 11.807 4.214 11.182 -0.8650 0.0185 -0.7376 45762TIP3 H1 2391 11.809 4.310 11.181 0.2850 0.0160 0.0654 45762TIP3 H2 2392 11.830 4.189 11.093 0.8081 0.4905 -0.4621 45763TIP3 OH2 2393 4.041 11.705 3.877 1.0537 -0.6189 -0.0955 45763TIP3 H1 2394 4.029 11.775 3.942 2.2928 -0.9170 0.4786 45763TIP3 H2 2395 3.952 11.677 3.856 0.4636 1.7263 -1.0302 45764TIP3 OH2 2396 10.683 4.063 4.679 -0.3658 0.4409 0.6064 45764TIP3 H1 2397 10.653 4.043 4.768 1.2985 -1.7346 0.7581 45764TIP3 H2 2398 10.611 4.035 4.623 -0.4360 -0.5753 1.1687 45765TIP3 OH2 2399 3.160 0.405 0.900 0.2119 -0.1252 -0.6494 45765TIP3 H1 2400 3.243 0.366 0.927 -0.2585 -0.4651 0.3905 45765TIP3 H2 2401 3.131 0.454 0.977 -0.3870 0.2612 -1.1139 45766TIP3 OH2 2402 11.488 6.380 2.004 0.1649 0.3251 0.5263 45766TIP3 H1 2403 11.526 6.312 1.949 1.4781 1.5434 -0.1281 45766TIP3 H2 2404 11.558 6.403 2.065 -1.0220 -0.4866 2.3019 45767TIP3 OH2 2405 9.874 7.085 2.433 -0.1085 -0.1648 0.0647 45767TIP3 H1 2406 9.872 6.990 2.416 -0.0948 0.1070 -1.7235 45767TIP3 H2 2407 9.966 7.105 2.449 -0.3529 -0.7193 2.4109 45768TIP3 OH2 2408 12.132 9.141 2.937 0.1174 -1.1370 -0.6934 45768TIP3 H1 2409 12.210 9.146 2.992 -0.4828 1.3461 0.0971 45768TIP3 H2 2410 12.154 9.194 2.860 -0.2233 -1.8254 -1.2792 45769TIP3 OH2 2411 11.581 1.231 0.107 0.1487 -0.4413 -0.2362 45769TIP3 H1 2412 11.673 1.237 0.083 0.1265 0.5988 -0.1138 45769TIP3 H2 2413 11.574 1.150 0.159 0.5111 -1.8219 -2.2317 45770TIP3 OH2 2414 10.360 4.442 12.699 -0.0183 0.4888 -0.6151 45770TIP3 H1 2415 10.311 4.361 12.712 1.4624 -0.8407 -2.6187 45770TIP3 H2 2416 10.392 4.464 12.786 -1.3805 -0.4361 0.1651 45771TIP3 OH2 2417 7.089 4.002 2.048 0.2127 0.0795 0.6939 45771TIP3 H1 2418 7.016 4.049 2.089 0.5700 1.1025 0.2017 45771TIP3 H2 2419 7.120 4.062 1.980 1.7971 -0.1463 1.1772 45772TIP3 OH2 2420 11.891 0.958 0.674 -0.0484 -0.0035 0.3211 45772TIP3 H1 2421 11.970 1.014 0.673 -2.0407 3.0771 0.9049 45772TIP3 H2 2422 11.899 0.908 0.755 1.7401 -0.5016 -0.1168 45773TIP3 OH2 2423 0.118 5.099 3.771 0.2072 0.3037 0.3884 45773TIP3 H1 2424 0.110 5.153 3.693 -1.9632 0.3427 0.5734 45773TIP3 H2 2425 0.152 5.015 3.740 2.3570 1.2957 -0.0906 45774TIP3 OH2 2426 4.648 8.846 2.065 -0.0531 -0.3776 -0.0340 45774TIP3 H1 2427 4.677 8.854 1.974 -0.0250 -1.3943 -0.1226 45774TIP3 H2 2428 4.726 8.817 2.112 -0.3008 -0.7441 0.1532 45775TIP3 OH2 2429 9.096 0.956 3.550 -0.5350 0.1921 -0.6022 45775TIP3 H1 2430 9.167 0.892 3.565 -0.9743 -0.0271 0.6299 45775TIP3 H2 2431 9.067 0.937 3.461 -0.5361 -1.2341 -0.3338 45776TIP3 OH2 2432 2.598 1.926 0.944 -0.3712 0.5165 0.0662 45776TIP3 H1 2433 2.610 2.000 0.885 -0.8224 1.0211 0.5998 45776TIP3 H2 2434 2.678 1.925 0.997 0.0642 0.0220 -0.5807 45777TIP3 OH2 2435 5.441 5.480 12.550 0.8591 -0.3147 0.3646 45777TIP3 H1 2436 5.437 5.401 12.497 -0.2614 0.4011 -0.6858 45777TIP3 H2 2437 5.498 5.539 12.501 -0.0098 0.2758 0.0391 45778TIP3 OH2 2438 0.023 2.783 5.146 -0.1036 0.5252 -0.5770 45778TIP3 H1 2439 0.110 2.789 5.105 -0.4222 0.1744 -1.3319 45778TIP3 H2 2440 0.041 2.772 5.239 0.6508 1.4124 -0.5973 45779TIP3 OH2 2441 9.812 0.279 9.287 -0.5025 -0.1555 -0.3732 45779TIP3 H1 2442 9.720 0.280 9.313 -0.4545 0.0129 -0.2084 45779TIP3 H2 2443 9.823 0.194 9.243 -0.5197 -0.5721 0.4061 45780TIP3 OH2 2444 4.010 2.065 10.530 0.0736 0.5149 0.3488 45780TIP3 H1 2445 4.080 2.072 10.595 1.7083 -0.0529 -1.2422 45780TIP3 H2 2446 3.950 2.000 10.566 2.1633 -1.5743 0.3144 45781TIP3 OH2 2447 10.835 5.634 12.307 -0.0475 -0.2745 -0.2083 45781TIP3 H1 2448 10.772 5.683 12.254 -1.3399 -0.3142 1.2324 45781TIP3 H2 2449 10.826 5.543 12.277 0.3506 -0.0759 -0.9615 45782TIP3 OH2 2450 7.940 3.474 11.706 0.3739 -0.1262 -0.4072 45782TIP3 H1 2451 7.882 3.423 11.762 0.7407 0.0974 0.1768 45782TIP3 H2 2452 7.936 3.429 11.621 -0.3492 -0.3326 -0.2695 45783TIP3 OH2 2453 9.218 3.967 11.232 0.3519 0.3598 0.1540 45783TIP3 H1 2454 9.249 3.993 11.319 0.5115 0.6994 0.0000 45783TIP3 H2 2455 9.140 3.915 11.248 0.6297 0.0527 0.5203 45784TIP3 OH2 2456 11.767 1.697 9.070 0.1313 -0.2719 -0.0162 45784TIP3 H1 2457 11.681 1.737 9.086 1.3323 2.1288 0.8833 45784TIP3 H2 2458 11.751 1.603 9.076 -2.2040 0.1362 1.4130 45785TIP3 OH2 2459 2.056 4.259 9.594 0.0947 -0.0234 -0.7138 45785TIP3 H1 2460 1.998 4.187 9.618 -0.8374 1.0959 0.5353 45785TIP3 H2 2461 2.134 4.247 9.649 0.2503 -0.4716 -1.0284 45786TIP3 OH2 2462 8.219 0.150 12.745 -0.4954 0.3147 -0.0081 45786TIP3 H1 2463 8.166 0.188 12.815 -0.3373 -0.7173 0.6792 45786TIP3 H2 2464 8.309 0.161 12.775 -0.4208 0.0103 -0.1185 45787TIP3 OH2 2465 2.194 1.582 0.061 0.2918 -0.1873 -0.3732 45787TIP3 H1 2466 2.210 1.588 0.156 -2.0341 -0.9579 0.1367 45787TIP3 H2 2467 2.230 1.663 0.025 -0.9412 1.3210 1.5459 45788TIP3 OH2 2468 1.323 8.052 9.882 0.2734 -0.0306 0.5656 45788TIP3 H1 2469 1.273 7.981 9.921 -0.5598 0.9061 1.2464 45788TIP3 H2 2470 1.292 8.131 9.926 0.4556 0.8823 -0.8640 45789TIP3 OH2 2471 5.232 4.376 3.066 -0.2315 0.0052 -0.1969 45789TIP3 H1 2472 5.319 4.416 3.062 -0.2763 0.0320 -1.4792 45789TIP3 H2 2473 5.215 4.365 3.159 0.9357 0.4577 0.0943 45790TIP3 OH2 2474 1.464 4.253 3.600 -0.0528 -0.2980 0.4116 45790TIP3 H1 2475 1.517 4.176 3.622 0.5585 0.1084 0.3827 45790TIP3 H2 2476 1.525 4.313 3.557 -0.9328 -0.5468 -1.2817 45791TIP3 OH2 2477 2.660 6.319 13.869 -0.4578 -0.1716 0.2482 45791TIP3 H1 2478 2.738 6.277 13.905 0.1574 -0.4514 -1.3025 45791TIP3 H2 2479 2.603 6.334 13.944 0.5949 -1.0338 1.2544 45792TIP3 OH2 2480 3.782 2.421 13.377 -0.0665 -0.6094 -0.3201 45792TIP3 H1 2481 3.742 2.505 13.401 -0.1552 -1.2462 2.0236 45792TIP3 H2 2482 3.837 2.399 13.452 -1.1918 -3.3277 -0.1844 45793TIP3 OH2 2483 6.553 10.510 0.337 0.0693 0.2670 0.1078 45793TIP3 H1 2484 6.531 10.441 0.400 -1.3349 2.0495 1.6963 45793TIP3 H2 2485 6.555 10.465 0.253 -2.0133 -1.5138 0.9069 45794TIP3 OH2 2486 1.133 5.967 1.246 0.3794 -0.1283 -0.0064 45794TIP3 H1 2487 1.125 6.039 1.308 -0.5657 0.5056 -0.8358 45794TIP3 H2 2488 1.093 5.999 1.166 2.1983 -0.6671 -1.2049 45795TIP3 OH2 2489 6.501 11.044 3.308 0.5950 -0.5224 0.2703 45795TIP3 H1 2490 6.425 11.072 3.258 0.8066 1.1560 0.8219 45795TIP3 H2 2491 6.473 10.965 3.355 -1.4082 1.0128 1.8215 45796TIP3 OH2 2492 3.599 11.812 2.690 -0.4779 0.0137 -0.4740 45796TIP3 H1 2493 3.602 11.781 2.780 0.6729 -0.5429 -0.6792 45796TIP3 H2 2494 3.606 11.907 2.697 -1.1097 0.0301 0.0409 45797TIP3 OH2 2495 11.185 10.159 12.039 -0.2351 0.6729 0.1616 45797TIP3 H1 2496 11.109 10.205 12.004 -0.1495 -0.4228 -1.5783 45797TIP3 H2 2497 11.148 10.081 12.081 -0.0793 -0.2368 -1.3131 45798TIP3 OH2 2498 5.427 12.218 1.523 -0.3256 0.0577 0.1262 45798TIP3 H1 2499 5.443 0.028 1.462 0.1105 0.5713 0.8348 45798TIP3 H2 2500 5.356 12.167 1.483 -1.7994 1.8214 0.3827 45799TIP3 OH2 2501 3.283 11.382 13.305 -0.2279 -0.5001 -0.1754 45799TIP3 H1 2502 3.238 11.455 13.263 1.3418 -0.3333 -1.7207 45799TIP3 H2 2503 3.353 11.423 13.356 0.0537 -0.8621 -0.2650 45800TIP3 OH2 2504 0.587 10.354 9.473 -0.5324 -0.3430 0.5349 45800TIP3 H1 2505 0.548 10.287 9.417 -0.1317 -0.9368 0.9444 45800TIP3 H2 2506 0.675 10.321 9.492 -1.4572 -1.4156 3.5088 45801TIP3 OH2 2507 8.611 8.318 1.627 -0.1217 1.0744 -0.1595 45801TIP3 H1 2508 8.642 8.408 1.615 2.3780 0.4812 1.0553 45801TIP3 H2 2509 8.639 8.272 1.547 1.5859 0.7196 0.5948 45802TIP3 OH2 2510 9.875 4.293 11.291 -0.3906 0.1896 -0.1243 45802TIP3 H1 2511 9.861 4.202 11.264 -0.6255 -0.2542 1.4325 45802TIP3 H2 2512 9.879 4.290 11.386 -1.3796 1.9431 0.0220 45803TIP3 OH2 2513 10.706 9.447 10.996 0.3942 -0.3365 0.9438 45803TIP3 H1 2514 10.654 9.379 11.039 0.8392 -2.0719 -1.0858 45803TIP3 H2 2515 10.667 9.529 11.025 -1.4920 -1.5020 1.9050 45804TIP3 OH2 2516 1.026 12.069 10.563 0.0759 -0.0426 -0.2577 45804TIP3 H1 2517 0.955 12.039 10.620 1.4026 -0.9666 0.9574 45804TIP3 H2 2518 1.029 12.164 10.577 -0.7779 -0.0137 -0.1874 45805TIP3 OH2 2519 6.805 7.482 12.426 0.0429 0.0911 0.1529 45805TIP3 H1 2520 6.739 7.551 12.427 -1.9087 -1.6815 1.0865 45805TIP3 H2 2521 6.757 7.403 12.399 2.5599 -0.6450 -2.8722 45806TIP3 OH2 2522 2.652 2.621 12.660 -0.6008 -0.1976 0.5784 45806TIP3 H1 2523 2.663 2.640 12.567 -0.4535 -2.2197 0.1236 45806TIP3 H2 2524 2.667 2.704 12.704 -2.2524 1.1770 -1.2771 45807TIP3 OH2 2525 5.333 9.334 11.024 0.8462 0.1144 -0.0856 45807TIP3 H1 2526 5.396 9.272 10.989 0.7660 -0.4334 0.6919 45807TIP3 H2 2527 5.351 9.335 11.118 -1.9370 -2.0832 0.6284 45808TIP3 OH2 2528 11.514 8.230 1.475 0.0712 0.0945 -0.6431 45808TIP3 H1 2529 11.539 8.323 1.474 0.1717 0.0616 -1.3476 45808TIP3 H2 2530 11.564 8.193 1.549 1.7104 0.1466 -1.6744 45809TIP3 OH2 2531 6.079 5.480 3.670 -0.6304 -0.0072 -0.2305 45809TIP3 H1 2532 6.038 5.456 3.587 -2.5931 1.8430 0.0960 45809TIP3 H2 2533 6.073 5.400 3.723 -0.8690 -0.7319 -1.3113 45810TIP3 OH2 2534 8.213 8.530 9.874 -0.1431 0.4445 0.0632 45810TIP3 H1 2535 8.209 8.614 9.920 -3.2033 0.1757 0.4908 45810TIP3 H2 2536 8.196 8.465 9.943 -3.7636 -0.0376 -1.0918 45811TIP3 OH2 2537 7.074 4.899 4.961 0.3665 0.2630 -0.2577 45811TIP3 H1 2538 7.089 4.887 4.867 -1.3497 -1.1371 -0.4024 45811TIP3 H2 2539 6.985 4.867 4.975 -0.2246 2.4404 1.4937 45812TIP3 OH2 2540 0.025 3.891 13.542 0.0285 -0.2816 -0.0146 45812TIP3 H1 2541 0.025 3.861 13.451 2.4637 0.4283 -0.3106 45812TIP3 H2 2542 0.021 3.986 13.537 -0.2070 -0.2465 0.6536 45813TIP3 OH2 2543 5.902 5.834 2.350 -0.2864 0.1897 0.0589 45813TIP3 H1 2544 5.886 5.928 2.362 -0.2965 -0.0317 2.1117 45813TIP3 H2 2545 5.818 5.799 2.321 -0.1352 0.8705 -1.2924 45814TIP3 OH2 2546 0.540 3.003 12.703 0.3304 0.4405 0.3588 45814TIP3 H1 2547 0.458 2.980 12.747 1.2836 -0.9041 1.5112 45814TIP3 H2 2548 0.545 2.942 12.629 2.0304 -2.1834 2.4424 45815TIP3 OH2 2549 4.069 3.011 9.180 0.0505 0.0311 -0.5358 45815TIP3 H1 2550 4.095 2.934 9.130 1.0224 1.5590 -2.4968 45815TIP3 H2 2551 4.034 3.071 9.115 0.4801 1.7401 0.7516 45816TIP3 OH2 2552 8.405 4.261 10.085 0.1717 0.1452 -0.3605 45816TIP3 H1 2553 8.317 4.295 10.101 1.1828 2.6915 0.2947 45816TIP3 H2 2554 8.413 4.186 10.144 -0.6872 1.4569 1.5135 45817TIP3 OH2 2555 9.139 9.390 1.540 0.0666 -0.5335 -0.1704 45817TIP3 H1 2556 9.101 9.467 1.497 0.5698 -0.2712 -0.1638 45817TIP3 H2 2557 9.089 9.316 1.507 -1.4499 -0.0725 0.9910 45818TIP3 OH2 2558 3.515 6.816 13.324 0.4706 0.6424 -0.4443 45818TIP3 H1 2559 3.525 6.721 13.333 -0.0531 0.7664 2.2001 45818TIP3 H2 2560 3.431 6.827 13.280 0.3098 -0.1168 -0.3452 45819TIP3 OH2 2561 9.073 8.614 13.400 0.4583 -0.2806 0.4972 45819TIP3 H1 2562 9.138 8.573 13.344 0.2441 -1.7944 1.3236 45819TIP3 H2 2563 9.047 8.693 13.352 1.4956 -0.6483 -0.7245 45820TIP3 OH2 2564 6.848 8.077 10.417 0.2627 -0.0288 0.3818 45820TIP3 H1 2565 6.838 8.070 10.512 -0.6574 -0.2750 0.2742 45820TIP3 H2 2566 6.760 8.061 10.382 0.9511 -1.8527 -0.6135 45821TIP3 OH2 2567 12.125 11.764 1.451 0.6274 0.7213 -0.2260 45821TIP3 H1 2568 12.209 11.739 1.412 0.0159 -2.1981 0.1227 45821TIP3 H2 2569 12.060 11.714 1.403 -0.7161 1.4304 0.7972 45822TIP3 OH2 2570 11.100 7.231 5.065 -0.2069 0.0576 0.1705 45822TIP3 H1 2571 11.048 7.151 5.078 0.4053 -0.3725 0.0128 45822TIP3 H2 2572 11.181 7.215 5.114 -0.2336 0.7436 0.4516 45823TIP3 OH2 2573 5.318 4.524 13.427 -0.0685 -0.8877 0.1269 45823TIP3 H1 2574 5.375 4.447 13.431 0.9689 -0.0785 1.8403 45823TIP3 H2 2575 5.246 4.502 13.486 0.1792 -0.5965 0.5414 45824TIP3 OH2 2576 6.349 4.892 11.929 -1.0526 0.5043 -0.3185 45824TIP3 H1 2577 6.290 4.956 11.890 -1.4789 0.8170 0.7881 45824TIP3 H2 2578 6.291 4.823 11.962 -1.1259 1.9404 2.9279 45825TIP3 OH2 2579 4.881 1.958 9.457 -0.6355 -1.0067 -0.0511 45825TIP3 H1 2580 4.920 1.888 9.404 1.3146 1.6402 -2.4190 45825TIP3 H2 2581 4.836 2.014 9.394 2.2536 2.6058 0.7552 45826TIP3 OH2 2582 5.557 1.304 10.004 -0.2769 -0.4146 0.3832 45826TIP3 H1 2583 5.516 1.245 9.942 1.8193 -1.6966 0.1087 45826TIP3 H2 2584 5.486 1.333 10.062 -2.1690 0.2951 -2.1246 45827TIP3 OH2 2585 1.935 2.414 8.905 -0.3267 -0.4534 -0.7400 45827TIP3 H1 2586 1.953 2.325 8.935 0.0926 -0.0092 0.3639 45827TIP3 H2 2587 2.022 2.455 8.897 -0.6022 0.5107 0.8577 45828TIP3 OH2 2588 0.605 11.680 3.747 0.1197 0.0374 -0.3691 45828TIP3 H1 2589 0.672 11.667 3.680 -0.9249 0.1479 -1.4788 45828TIP3 H2 2590 0.627 11.617 3.816 1.4769 0.2255 -0.5922 45829TIP3 OH2 2591 11.211 10.118 1.752 -0.3375 0.5332 -0.1255 45829TIP3 H1 2592 11.203 10.057 1.825 0.9984 -0.1799 -0.5250 45829TIP3 H2 2593 11.199 10.204 1.791 -0.3635 0.1213 0.8103 45830TIP3 OH2 2594 4.909 9.645 4.057 0.0866 -0.4186 -0.0529 45830TIP3 H1 2595 4.869 9.573 4.105 0.6776 -0.3666 0.5294 45830TIP3 H2 2596 4.840 9.677 3.999 -0.0269 -1.8388 -0.7651 45831TIP3 OH2 2597 6.402 11.091 1.229 -0.1168 0.3206 0.0444 45831TIP3 H1 2598 6.364 11.025 1.286 0.6832 0.6002 0.9445 45831TIP3 H2 2599 6.333 11.157 1.218 -0.8029 -0.4969 -0.6001 45832TIP3 OH2 2600 3.074 9.917 3.858 0.2875 -0.1697 0.1715 45832TIP3 H1 2601 2.983 9.890 3.865 -0.1175 0.8429 -0.8154 45832TIP3 H2 2602 3.123 9.848 3.902 -1.0477 -0.0246 2.0044 45833TIP3 OH2 2603 9.556 5.697 10.900 -0.1343 0.4086 0.0617 45833TIP3 H1 2604 9.615 5.627 10.872 -1.1924 -0.8730 0.8908 45833TIP3 H2 2605 9.488 5.652 10.951 -0.4200 2.1331 1.3063 45834TIP3 OH2 2606 7.988 9.819 10.515 -0.7378 0.2067 0.0686 45834TIP3 H1 2607 8.067 9.873 10.520 -0.8744 0.6313 -1.6093 45834TIP3 H2 2608 7.925 9.862 10.573 -0.2704 0.8208 0.1261 45835TIP3 OH2 2609 7.961 1.804 4.320 0.8493 -0.2686 0.0869 45835TIP3 H1 2610 7.952 1.743 4.246 -0.0258 -0.9186 0.6952 45835TIP3 H2 2611 7.891 1.777 4.380 -0.8694 2.5581 -0.4608 45836TIP3 OH2 2612 1.272 1.797 10.017 0.0457 0.0972 0.3636 45836TIP3 H1 2613 1.273 1.846 10.099 0.7330 1.8266 -0.6272 45836TIP3 H2 2614 1.187 1.753 10.017 0.0152 0.1075 1.9631 45837TIP3 OH2 2615 4.489 11.707 10.516 -0.1393 -0.9894 -0.8851 45837TIP3 H1 2616 4.531 11.791 10.535 -0.4881 -1.1987 1.0287 45837TIP3 H2 2617 4.553 11.641 10.542 -1.8359 -1.3448 3.2197 45838TIP3 OH2 2618 7.042 7.852 11.828 -0.0658 -0.3113 -0.3162 45838TIP3 H1 2619 6.973 7.908 11.864 -0.3914 0.4228 -2.0246 45838TIP3 H2 2620 7.082 7.904 11.759 3.0391 -0.2243 1.3337 45839TIP3 OH2 2621 0.377 0.351 1.160 0.3931 -0.5248 0.1024 45839TIP3 H1 2622 0.447 0.299 1.121 2.0078 2.0443 -0.7178 45839TIP3 H2 2623 0.329 0.386 1.085 -1.8860 -2.2326 0.6530 45840TIP3 OH2 2624 3.162 3.611 11.810 0.1880 -0.4753 -0.5095 45840TIP3 H1 2625 3.185 3.618 11.903 -0.4761 -0.9636 -0.2961 45840TIP3 H2 2626 3.189 3.523 11.785 1.6723 0.1419 -1.1750 45841TIP3 OH2 2627 0.438 6.697 0.726 -0.1195 -0.3246 -0.6219 45841TIP3 H1 2628 0.398 6.770 0.773 0.6004 -0.3050 -0.0131 45841TIP3 H2 2629 0.530 6.720 0.720 -0.0401 -0.7740 -1.2120 45842TIP3 OH2 2630 0.543 11.105 2.744 0.2813 -0.2351 0.1210 45842TIP3 H1 2631 0.494 11.027 2.772 1.8210 -1.7613 -1.2301 45842TIP3 H2 2632 0.626 11.100 2.792 1.0044 -0.2844 -1.0999 45843TIP3 OH2 2633 3.111 3.199 12.976 0.2808 0.2714 -0.1036 45843TIP3 H1 2634 3.205 3.183 12.982 0.3205 -0.1090 -1.4785 45843TIP3 H2 2635 3.083 3.210 13.067 1.4495 -0.7618 0.4080 45844TIP3 OH2 2636 9.070 9.520 1.979 0.3782 -0.6145 0.0605 45844TIP3 H1 2637 9.035 9.570 2.053 0.2337 0.4787 -0.7176 45844TIP3 H2 2638 9.103 9.587 1.918 -2.5536 -1.2083 -2.4470 45845TIP3 OH2 2639 10.774 2.137 2.847 0.4498 0.1185 -0.0726 45845TIP3 H1 2640 10.794 2.101 2.933 0.7843 0.2000 -0.1155 45845TIP3 H2 2641 10.686 2.173 2.856 1.1117 1.6217 0.7150 45846TIP3 OH2 2642 10.370 9.730 11.297 0.2200 0.1551 -0.3955 45846TIP3 H1 2643 10.396 9.758 11.385 -0.7634 -0.7294 0.2023 45846TIP3 H2 2644 10.326 9.646 11.310 2.4011 -1.3596 -2.0450 45847TIP3 OH2 2645 10.773 4.762 5.084 -0.1724 -0.3379 -0.5623 45847TIP3 H1 2646 10.780 4.681 5.134 -0.3959 -1.0318 -1.6362 45847TIP3 H2 2647 10.819 4.827 5.137 -2.2926 -0.4943 1.6917 45848TIP3 OH2 2648 0.961 7.053 0.083 -0.4691 -0.2596 0.3968 45848TIP3 H1 2649 0.954 6.971 0.131 -1.7340 0.1620 0.9865 45848TIP3 H2 2650 1.055 7.066 0.070 -0.0945 -0.5461 2.5282 45849TIP3 OH2 2651 3.353 10.173 0.289 -0.6260 -0.0241 0.1938 45849TIP3 H1 2652 3.355 10.263 0.320 0.5620 -0.5745 1.8618 45849TIP3 H2 2653 3.266 10.142 0.310 -1.0970 0.7544 -0.5335 45850TIP3 OH2 2654 2.737 0.473 13.559 -0.2506 -0.9016 -0.3039 45850TIP3 H1 2655 2.787 0.499 13.481 0.1434 0.6683 0.4226 45850TIP3 H2 2656 2.802 0.469 13.629 -1.0542 1.2462 0.6791 45851TIP3 OH2 2657 1.128 11.577 2.808 -0.3561 -0.2433 0.3976 45851TIP3 H1 2658 1.134 11.662 2.853 0.5742 0.2101 -0.5374 45851TIP3 H2 2659 1.052 11.586 2.751 -2.1738 -1.1836 2.5435 45852TIP3 OH2 2660 11.724 9.052 13.053 0.1780 0.3252 0.5221 45852TIP3 H1 2661 11.787 9.106 13.004 -0.8392 0.6098 -0.5180 45852TIP3 H2 2662 11.643 9.058 13.003 0.0051 -2.1870 0.3690 45853TIP3 OH2 2663 4.288 9.609 1.754 -0.0318 -0.4957 0.2259 45853TIP3 H1 2664 4.379 9.634 1.741 -0.2881 0.2792 -0.1767 45853TIP3 H2 2665 4.290 9.550 1.829 0.7853 -0.3935 0.2974 45854TIP3 OH2 2666 0.777 4.600 9.685 0.1765 -0.0884 -0.0004 45854TIP3 H1 2667 0.795 4.660 9.612 2.4176 -0.7393 -0.0368 45854TIP3 H2 2668 0.791 4.513 9.648 -0.7939 -0.5379 0.6615 45855TIP3 OH2 2669 2.845 10.536 5.581 0.5704 0.1096 0.0323 45855TIP3 H1 2670 2.903 10.607 5.609 0.4763 -0.1321 0.8537 45855TIP3 H2 2671 2.761 10.578 5.564 0.1743 0.0373 1.6734 45856TIP3 OH2 2672 5.713 5.148 12.608 0.1695 0.1370 0.1984 45856TIP3 H1 2673 5.790 5.197 12.581 0.0017 0.7505 0.8091 45856TIP3 H2 2674 5.732 5.119 12.697 -0.6386 1.0397 0.6859 45857TIP3 OH2 2675 1.411 2.923 3.843 0.0509 -0.6416 0.1219 45857TIP3 H1 2676 1.337 2.873 3.809 0.7675 -1.1452 -0.7554 45857TIP3 H2 2677 1.469 2.857 3.881 0.1423 -0.2755 0.6217 45858TIP3 OH2 2678 3.726 9.674 10.308 -0.2033 0.3342 -0.0371 45858TIP3 H1 2679 3.663 9.704 10.375 0.3545 -0.2328 0.7657 45858TIP3 H2 2680 3.804 9.651 10.358 0.5241 0.6816 -0.9887 45859TIP3 OH2 2681 0.088 2.316 0.832 0.1204 0.6641 -0.0588 45859TIP3 H1 2682 0.146 2.360 0.895 -0.5007 0.7919 0.4349 45859TIP3 H2 2683 0.086 2.373 0.756 -2.0408 2.4423 1.2092 45860TIP3 OH2 2684 5.403 7.618 9.510 0.3606 0.4386 0.3008 45860TIP3 H1 2685 5.365 7.661 9.586 0.0793 0.4435 0.1616 45860TIP3 H2 2686 5.337 7.553 9.484 1.2374 -0.8220 1.1452 45861TIP3 OH2 2687 5.916 7.415 10.119 -0.6323 0.0814 0.6321 45861TIP3 H1 2688 5.911 7.321 10.140 -1.4692 0.0102 0.1399 45861TIP3 H2 2689 5.831 7.450 10.144 -0.4044 0.6690 0.5899 45862TIP3 OH2 2690 10.855 7.264 8.556 -0.6580 0.2149 0.7849 45862TIP3 H1 2691 10.862 7.203 8.630 1.6442 -0.4245 0.1378 45862TIP3 H2 2692 10.939 7.256 8.511 -1.3686 1.8236 -0.9588 45863TIP3 OH2 2693 0.272 4.923 9.976 -0.0533 0.1651 0.6519 45863TIP3 H1 2694 0.252 4.928 10.070 1.3783 -0.5190 1.0316 45863TIP3 H2 2695 0.253 4.833 9.952 1.3572 -0.1923 0.7649 45864TIP3 OH2 2696 5.018 1.786 12.932 0.5020 0.2053 0.2441 45864TIP3 H1 2697 4.935 1.771 12.976 0.7834 -0.0811 0.6861 45864TIP3 H2 2698 5.028 1.881 12.931 0.2035 0.2384 0.2447 45865TIP3 OH2 2699 9.295 0.503 14.003 0.2244 -0.3496 0.3055 45865TIP3 H1 2700 9.390 0.509 14.015 0.3845 -0.1440 -0.9574 45865TIP3 H2 2701 9.260 0.503 14.092 1.2734 2.0720 0.8068 45866TIP3 OH2 2702 3.785 2.794 14.079 0.0549 0.5289 0.5359 45866TIP3 H1 2703 3.827 2.875 14.109 -0.0658 0.7045 0.2447 45866TIP3 H2 2704 3.720 2.774 14.146 1.3062 -0.3285 1.5327 45867TIP3 OH2 2705 9.455 2.534 9.658 0.4058 -0.7202 -0.1500 45867TIP3 H1 2706 9.406 2.580 9.726 -1.2986 -1.0221 -1.0970 45867TIP3 H2 2707 9.431 2.442 9.669 0.7847 -0.8799 -0.6164 45868TIP3 OH2 2708 0.675 3.750 13.067 0.3779 0.2363 -0.9614 45868TIP3 H1 2709 0.621 3.672 13.079 0.4523 0.2643 -0.4411 45868TIP3 H2 2710 0.632 3.818 13.118 0.9591 0.2338 -0.4632 45869TIP3 OH2 2711 10.559 9.902 2.262 0.2781 -0.0626 0.3731 45869TIP3 H1 2712 10.589 9.963 2.195 -1.5251 2.0370 1.3494 45869TIP3 H2 2713 10.637 9.884 2.315 1.1864 0.1260 -0.8614 45870TIP3 OH2 2714 12.260 11.967 0.527 0.1021 -0.3026 0.1993 45870TIP3 H1 2715 12.183 11.985 0.473 -0.9694 0.6250 1.9395 45870TIP3 H2 2716 0.065 11.938 0.465 -1.2514 0.0867 -1.5188 45871TIP3 OH2 2717 7.607 6.364 13.675 -0.4703 0.1364 -0.0487 45871TIP3 H1 2718 7.546 6.369 13.601 -0.7770 -3.6273 -0.2462 45871TIP3 H2 2719 7.658 6.445 13.670 -3.5210 2.1673 -1.5601 45872TIP3 OH2 2720 2.528 1.596 1.609 0.2160 0.0778 -0.9849 45872TIP3 H1 2721 2.556 1.683 1.580 1.9292 0.2296 0.8944 45872TIP3 H2 2722 2.526 1.602 1.704 -1.4294 -1.4577 -0.8561 45873TIP3 OH2 2723 2.709 8.396 14.065 -0.2498 -0.0156 0.0746 45873TIP3 H1 2724 2.647 8.410 13.993 0.5140 -0.8255 -0.7564 45873TIP3 H2 2725 2.780 8.458 14.047 0.1838 -0.5754 -0.1620 45874TIP3 OH2 2726 2.883 0.607 10.287 -0.3025 -0.1395 -0.4065 45874TIP3 H1 2727 2.794 0.575 10.272 0.7011 -2.2458 -2.5669 45874TIP3 H2 2728 2.923 0.610 10.200 2.3114 -1.1235 0.6327 45875TIP3 OH2 2729 10.024 4.611 14.200 -0.0555 0.3300 0.5541 45875TIP3 H1 2730 10.050 4.679 0.029 -0.2227 2.2337 -1.3606 45875TIP3 H2 2731 10.079 4.626 14.123 -1.8421 -0.0716 -0.8704 45876TIP3 OH2 2732 6.264 4.286 13.514 0.2433 -0.3687 0.1617 45876TIP3 H1 2733 6.304 4.372 13.527 0.9548 -0.5256 -0.8433 45876TIP3 H2 2734 6.289 4.262 13.425 1.1632 -2.1933 0.8762 45877TIP3 OH2 2735 9.926 3.291 12.392 0.2743 0.2536 0.2224 45877TIP3 H1 2736 9.886 3.317 12.475 -1.4266 -2.4506 0.3773 45877TIP3 H2 2737 10.013 3.261 12.416 0.3030 0.7762 0.8021 45878TIP3 OH2 2738 2.993 8.420 13.059 0.3214 -0.1008 -0.3555 45878TIP3 H1 2739 2.924 8.475 13.022 -1.0718 -0.8684 0.9523 45878TIP3 H2 2740 2.974 8.332 13.026 1.4950 -0.1193 -1.0433 45879TIP3 OH2 2741 5.145 11.904 12.122 0.3995 -0.0158 -0.1907 45879TIP3 H1 2742 5.166 11.857 12.041 0.6618 0.8275 -0.6316 45879TIP3 H2 2743 5.068 11.860 12.156 -0.4520 0.3532 -1.5441 45880TIP3 OH2 2744 9.842 3.191 3.195 -0.0816 -0.3972 0.3135 45880TIP3 H1 2745 9.754 3.211 3.163 -0.3463 -0.4199 0.9998 45880TIP3 H2 2746 9.900 3.247 3.143 -0.3894 -1.1986 -0.9047 45881TIP3 OH2 2747 11.007 6.530 11.295 -0.1756 -0.2985 -0.0314 45881TIP3 H1 2748 10.966 6.457 11.341 -1.8584 0.6817 0.0931 45881TIP3 H2 2749 11.083 6.552 11.349 0.2045 -1.7427 0.0784 45882TIP3 OH2 2750 6.532 8.764 3.733 0.2129 0.0737 -0.1551 45882TIP3 H1 2751 6.544 8.848 3.688 -0.9521 1.0958 1.3223 45882TIP3 H2 2752 6.620 8.726 3.736 0.3940 0.1381 -2.8460 45883TIP3 OH2 2753 1.694 9.138 2.936 0.3014 0.1867 -0.1639 45883TIP3 H1 2754 1.615 9.133 2.989 -0.1165 -0.2582 -0.8147 45883TIP3 H2 2755 1.738 9.054 2.950 0.6993 0.4546 0.2448 45884TIP3 OH2 2756 5.931 7.573 12.139 0.1097 0.1223 -0.2480 45884TIP3 H1 2757 5.899 7.656 12.174 -0.1539 0.6236 -1.6238 45884TIP3 H2 2758 6.025 7.575 12.155 0.1929 0.9542 -0.7668 45885TIP3 OH2 2759 11.807 0.535 13.419 -0.7535 0.0859 0.2597 45885TIP3 H1 2760 11.737 0.579 13.372 0.4251 1.6078 -0.1600 45885TIP3 H2 2761 11.802 0.570 13.508 -0.2485 0.5617 0.1063 45886TIP3 OH2 2762 10.161 10.858 2.515 -0.0356 -0.3746 0.2858 45886TIP3 H1 2763 10.100 10.927 2.490 1.6235 1.8207 1.9031 45886TIP3 H2 2764 10.167 10.802 2.437 -3.0168 0.0614 -0.3639 45887TIP3 OH2 2765 11.897 4.489 10.227 0.6857 0.1012 -0.2782 45887TIP3 H1 2766 11.823 4.477 10.286 0.8119 2.1701 0.3843 45887TIP3 H2 2767 11.952 4.413 10.241 -0.6355 -0.7855 0.2316 45888TIP3 OH2 2768 4.248 3.921 1.512 0.3646 0.3929 0.1164 45888TIP3 H1 2769 4.221 3.993 1.456 2.0393 1.6271 0.8424 45888TIP3 H2 2770 4.175 3.910 1.573 -0.1547 1.0486 -0.3728 45889TIP3 OH2 2771 2.896 5.844 1.530 0.1174 0.2542 -0.6492 45889TIP3 H1 2772 2.828 5.909 1.516 -0.7336 -0.7781 -1.5314 45889TIP3 H2 2773 2.891 5.824 1.623 0.0686 1.0929 -0.4645 45890TIP3 OH2 2774 2.362 2.213 10.430 0.2069 -0.1155 0.8878 45890TIP3 H1 2775 2.268 2.201 10.435 0.2698 -0.6110 0.9781 45890TIP3 H2 2776 2.375 2.277 10.361 -0.0789 -1.7449 -0.7732 45891TIP3 OH2 2777 11.507 6.311 3.854 -0.3062 -0.5350 0.6584 45891TIP3 H1 2778 11.464 6.311 3.769 -1.6505 0.4657 1.3010 45891TIP3 H2 2779 11.539 6.221 3.865 0.4887 -0.5188 -1.1585 45892TIP3 OH2 2780 2.769 8.582 9.228 0.2490 0.7176 0.1925 45892TIP3 H1 2781 2.776 8.559 9.135 0.9716 0.1985 0.3740 45892TIP3 H2 2782 2.677 8.563 9.249 0.3429 -0.1856 -0.1490 45893TIP3 OH2 2783 9.445 2.630 1.679 0.2606 0.2212 -0.7717 45893TIP3 H1 2784 9.442 2.557 1.740 1.6436 0.6259 -0.1642 45893TIP3 H2 2785 9.535 2.663 1.687 -0.3248 1.9743 -1.0298 45894TIP3 OH2 2786 4.008 4.543 1.486 0.4784 -0.6748 -0.5308 45894TIP3 H1 2787 4.032 4.536 1.394 -1.0625 -0.3526 -0.9929 45894TIP3 H2 2788 3.961 4.626 1.492 -0.8886 -1.4571 0.1793 45895TIP3 OH2 2789 10.153 10.152 12.675 0.2260 0.3656 -0.4821 45895TIP3 H1 2790 10.099 10.226 12.646 -0.4472 -0.2533 -0.8499 45895TIP3 H2 2791 10.105 10.074 12.645 0.1877 -0.2690 1.1543 45896TIP3 OH2 2792 6.750 2.609 4.041 0.7154 0.1800 0.2715 45896TIP3 H1 2793 6.726 2.691 4.085 0.5218 0.7490 -0.8552 45896TIP3 H2 2794 6.801 2.637 3.965 -0.1880 -0.6692 -0.6755 45897TIP3 OH2 2795 8.773 10.056 0.961 0.2026 0.0932 0.5866 45897TIP3 H1 2796 8.804 10.007 0.884 0.8795 -1.9655 2.0983 45897TIP3 H2 2797 8.838 10.126 0.971 0.7854 -0.3343 -0.0289 45898TIP3 OH2 2798 1.372 0.254 10.440 0.6128 -0.6694 -0.4968 45898TIP3 H1 2799 1.411 0.167 10.442 -0.9091 -1.4127 -1.5097 45898TIP3 H2 2800 1.339 0.264 10.350 0.1581 0.6719 -0.2063 45899TIP3 OH2 2801 11.748 11.392 11.570 0.2566 0.2227 -0.4677 45899TIP3 H1 2802 11.720 11.322 11.510 0.2051 0.1472 -0.3557 45899TIP3 H2 2803 11.668 11.439 11.591 0.2347 0.0913 -0.2548 45900TIP3 OH2 2804 1.224 9.812 4.549 -0.9935 0.1091 0.2167 45900TIP3 H1 2805 1.214 9.791 4.456 1.3577 1.3774 -0.3915 45900TIP3 H2 2806 1.145 9.862 4.570 -0.2773 2.3506 -1.9381 45901TIP3 OH2 2807 5.117 5.943 13.816 -0.1188 -0.4666 0.2712 45901TIP3 H1 2808 5.095 6.014 13.876 -1.3682 -0.9044 0.3782 45901TIP3 H2 2809 5.157 5.876 13.871 0.9040 0.0739 0.1981 45902TIP3 OH2 2810 5.605 7.187 0.855 0.2377 -0.2158 0.1178 45902TIP3 H1 2811 5.519 7.190 0.813 0.9022 -0.6140 -1.3237 45902TIP3 H2 2812 5.658 7.133 0.797 0.6714 -2.5332 2.4992 45903TIP3 OH2 2813 5.501 8.889 14.164 -0.2654 0.4034 -0.5243 45903TIP3 H1 2814 5.410 8.887 14.194 0.6184 0.3505 2.4518 45903TIP3 H2 2815 5.553 8.885 0.011 2.3911 0.5955 -2.1180 45904TIP3 OH2 2816 7.664 6.694 13.031 0.2570 0.7180 -0.1099 45904TIP3 H1 2817 7.690 6.735 12.949 -0.0922 0.7633 -0.1982 45904TIP3 H2 2818 7.694 6.604 13.024 2.8075 1.4001 0.8787 45905TIP3 OH2 2819 8.074 3.155 1.132 0.8226 -0.2127 -0.5584 45905TIP3 H1 2820 8.144 3.219 1.117 1.6122 -0.9748 -0.1979 45905TIP3 H2 2821 8.018 3.163 1.054 0.4015 1.5225 -0.1185 45906TIP3 OH2 2822 10.281 6.933 13.014 -0.4001 -0.5838 -0.0010 45906TIP3 H1 2823 10.285 6.929 13.110 -1.2794 0.2706 0.0886 45906TIP3 H2 2824 10.367 6.964 12.987 -0.3807 -0.1355 0.5673 45907TIP3 OH2 2825 5.462 0.899 12.501 0.4612 -0.3543 0.1532 45907TIP3 H1 2826 5.515 0.951 12.441 0.3732 -2.0085 -1.4674 45907TIP3 H2 2827 5.500 0.811 12.496 -0.2304 -0.7812 1.7400 45908TIP3 OH2 2828 0.884 10.505 9.009 -0.1581 0.1254 0.1864 45908TIP3 H1 2829 0.959 10.500 9.068 -1.3330 0.2499 1.7411 45908TIP3 H2 2830 0.915 10.558 8.936 1.3767 -0.1269 0.6201 45909TIP3 OH2 2831 6.409 0.007 11.051 0.0076 -0.8904 -0.3094 45909TIP3 H1 2832 6.367 12.219 11.122 0.0350 0.7055 0.8779 45909TIP3 H2 2833 6.353 0.083 11.039 2.0395 0.8738 0.7295 45910TIP3 OH2 2834 6.269 4.125 13.084 0.7533 -0.2193 0.1147 45910TIP3 H1 2835 6.241 4.041 13.119 -1.3763 -0.7521 -2.5167 45910TIP3 H2 2836 6.190 4.178 13.082 1.4324 0.8123 -0.9281 45911TIP3 OH2 2837 10.457 7.374 9.739 -0.2170 -0.4255 -0.3209 45911TIP3 H1 2838 10.448 7.458 9.785 -1.6878 -0.8358 0.1739 45911TIP3 H2 2839 10.389 7.376 9.672 0.3791 -0.8303 -0.9534 45912TIP3 OH2 2840 5.532 9.009 3.001 -0.0094 -0.1964 0.0213 45912TIP3 H1 2841 5.497 9.002 2.912 -0.9857 2.7116 0.0764 45912TIP3 H2 2842 5.500 8.931 3.046 -1.5795 -0.4931 -1.5196 45913TIP3 OH2 2843 5.246 4.320 9.285 -0.1123 -0.2970 -0.3928 45913TIP3 H1 2844 5.231 4.331 9.191 2.0176 -0.1150 -0.7578 45913TIP3 H2 2845 5.241 4.225 9.299 0.8603 -0.4435 -0.9617 45914TIP3 OH2 2846 0.258 7.538 14.085 -0.4063 -0.1469 0.3538 45914TIP3 H1 2847 0.296 7.590 14.155 -0.1614 -0.3424 0.3672 45914TIP3 H2 2848 0.215 7.465 14.131 -2.9195 1.3404 0.5385 45915TIP3 OH2 2849 2.779 2.968 11.512 0.0833 0.0433 0.5915 45915TIP3 H1 2850 2.703 2.970 11.453 -1.0275 1.6503 1.9624 45915TIP3 H2 2851 2.804 2.876 11.517 -2.5117 -0.7239 0.9347 45916TIP3 OH2 2852 4.953 5.459 2.782 0.2288 0.0134 0.2912 45916TIP3 H1 2853 4.940 5.397 2.710 0.5485 0.3484 -0.0588 45916TIP3 H2 2854 4.882 5.439 2.844 -0.7975 0.5075 -0.6715 45917TIP3 OH2 2855 5.233 5.254 0.917 -0.0232 0.3155 0.0788 45917TIP3 H1 2856 5.319 5.211 0.918 -0.3982 -0.4716 1.7278 45917TIP3 H2 2857 5.204 5.250 1.008 -1.3948 1.4289 -0.2933 45918TIP3 OH2 2858 10.129 5.141 3.613 -0.5996 0.3465 -0.0413 45918TIP3 H1 2859 10.072 5.100 3.679 1.4848 0.3559 1.8634 45918TIP3 H2 2860 10.124 5.082 3.538 -2.5580 0.0013 0.3003 45919TIP3 OH2 2861 4.571 4.779 13.436 0.6062 0.3267 -0.5129 45919TIP3 H1 2862 4.573 4.790 13.531 -0.2738 -0.7154 -0.3509 45919TIP3 H2 2863 4.663 4.766 13.411 0.7025 -1.2426 0.4606 45920TIP3 OH2 2864 2.183 11.108 2.799 -0.1473 0.6268 0.3867 45920TIP3 H1 2865 2.165 11.179 2.738 -0.9099 0.6927 0.6706 45920TIP3 H2 2866 2.164 11.145 2.885 -1.0039 -0.0363 0.5059 45921TIP3 OH2 2867 2.506 8.837 1.874 0.1709 -0.2741 0.8503 45921TIP3 H1 2868 2.484 8.930 1.886 -2.0319 -0.7320 0.7193 45921TIP3 H2 2869 2.430 8.800 1.829 2.0771 -1.6332 -1.5367 45922TIP3 OH2 2870 6.322 1.336 4.355 0.1701 0.0727 0.3203 45922TIP3 H1 2871 6.378 1.405 4.390 0.9537 -0.0249 -0.7100 45922TIP3 H2 2872 6.381 1.279 4.307 -0.9231 0.4573 -1.5662 45923TIP3 OH2 2873 8.056 1.877 12.353 0.2829 0.2732 -0.2352 45923TIP3 H1 2874 8.075 1.879 12.446 -1.1449 2.3246 0.0980 45923TIP3 H2 2875 8.124 1.931 12.313 0.3277 0.2108 -0.2435 45924TIP3 OH2 2876 2.673 2.537 1.621 0.0124 0.1248 -0.1558 45924TIP3 H1 2877 2.677 2.595 1.697 -0.3921 -1.1685 0.9048 45924TIP3 H2 2878 2.643 2.453 1.657 3.5441 -1.7098 -0.9661 45925TIP3 OH2 2879 0.659 3.638 1.449 0.4641 -0.4129 0.8494 45925TIP3 H1 2880 0.688 3.706 1.509 0.0804 1.2510 -0.7797 45925TIP3 H2 2881 0.701 3.659 1.366 1.0359 -2.6870 0.4809 45926TIP3 OH2 2882 0.005 3.192 11.098 0.2688 -0.5701 0.5002 45926TIP3 H1 2883 0.098 3.204 11.077 0.0275 2.2103 0.6960 45926TIP3 H2 2884 12.239 3.275 11.136 -2.2596 -1.4086 0.7139 45927TIP3 OH2 2885 3.763 9.640 0.229 0.0232 0.2252 0.1147 45927TIP3 H1 2886 3.702 9.707 0.199 -0.2467 -0.2628 -0.4553 45927TIP3 H2 2887 3.849 9.683 0.230 -0.2246 0.7188 0.2557 45928TIP3 OH2 2888 1.115 2.839 11.891 0.0200 0.2243 0.0631 45928TIP3 H1 2889 1.183 2.898 11.923 0.0045 -0.0789 0.6473 45928TIP3 H2 2890 1.160 2.756 11.876 -0.0128 0.3047 -0.5248 45929TIP3 OH2 2891 11.941 4.782 9.386 0.6983 0.2384 0.5853 45929TIP3 H1 2892 11.924 4.864 9.431 0.6396 0.4667 0.1479 45929TIP3 H2 2893 11.883 4.718 9.428 -0.1531 0.6843 0.1010 45930TIP3 OH2 2894 10.643 3.091 10.958 0.0206 -0.1593 0.4957 45930TIP3 H1 2895 10.723 3.040 10.943 0.0230 0.5991 -2.5629 45930TIP3 H2 2896 10.673 3.172 10.999 0.8514 0.1180 -0.6304 45931TIP3 OH2 2897 1.877 6.414 1.028 0.1130 0.3311 -0.0411 45931TIP3 H1 2898 1.835 6.329 1.012 0.3754 0.2702 -0.4268 45931TIP3 H2 2899 1.971 6.394 1.031 0.0647 0.1559 2.7228 45932TIP3 OH2 2900 2.224 11.836 10.178 0.1794 -0.6738 0.5752 45932TIP3 H1 2901 2.225 11.900 10.107 0.3844 0.8858 1.9235 45932TIP3 H2 2902 2.143 11.786 10.165 0.2947 -0.5291 -0.8145 45933TIP3 OH2 2903 5.013 0.339 1.766 0.3270 -0.1907 -0.5657 45933TIP3 H1 2904 4.948 0.270 1.777 -0.2211 0.1739 -1.3629 45933TIP3 H2 2905 5.033 0.368 1.855 -0.1197 -0.7464 -0.2756 45934TIP3 OH2 2906 0.519 8.230 4.115 0.5574 -0.3493 0.6346 45934TIP3 H1 2907 0.567 8.205 4.036 -0.5131 -0.1901 -0.0909 45934TIP3 H2 2908 0.555 8.174 4.184 2.0490 0.0560 0.2105 45935TIP3 OH2 2909 0.689 10.568 12.572 1.0625 0.2101 -0.5002 45935TIP3 H1 2910 0.694 10.661 12.550 1.3315 0.2094 -0.4446 45935TIP3 H2 2911 0.597 10.545 12.555 0.7585 0.7044 0.3874 45936TIP3 OH2 2912 0.663 7.187 12.861 0.1621 0.2817 0.1153 45936TIP3 H1 2913 0.624 7.134 12.931 -0.0604 -0.0259 -0.2341 45936TIP3 H2 2914 0.626 7.151 12.780 1.4166 -0.2391 -0.2551 45937TIP3 OH2 2915 7.830 0.833 3.815 0.2542 -0.3701 0.2760 45937TIP3 H1 2916 7.772 0.785 3.875 -0.7378 0.9166 0.3739 45937TIP3 H2 2917 7.875 0.896 3.871 1.5394 -1.1289 0.1381 45938TIP3 OH2 2918 1.167 0.703 4.729 -0.1451 -0.0752 0.0890 45938TIP3 H1 2919 1.232 0.635 4.743 0.9968 1.2007 1.3544 45938TIP3 H2 2920 1.086 0.668 4.766 0.2744 -0.9660 0.1706 45939TIP3 OH2 2921 8.308 2.982 10.356 0.3393 -0.3344 -0.2130 45939TIP3 H1 2922 8.350 2.901 10.326 0.0355 -0.7570 0.4674 45939TIP3 H2 2923 8.261 2.956 10.436 2.0638 0.9728 1.3003 45940TIP3 OH2 2924 3.403 8.067 9.968 0.2985 0.2719 -0.2408 45940TIP3 H1 2925 3.430 7.987 10.014 1.9562 0.5071 -0.7395 45940TIP3 H2 2926 3.385 8.038 9.879 0.7849 0.4312 -0.3921 45941TIP3 OH2 2927 4.644 7.511 12.727 -0.4766 -0.1801 -0.1179 45941TIP3 H1 2928 4.553 7.483 12.711 -1.7334 1.8344 2.6225 45941TIP3 H2 2929 4.670 7.461 12.805 -0.2070 1.0671 0.6128 45942TIP3 OH2 2930 8.151 0.263 4.921 0.0824 0.0362 0.3093 45942TIP3 H1 2931 8.173 0.354 4.901 -1.8535 0.3360 -0.6408 45942TIP3 H2 2932 8.103 0.268 5.004 -1.7655 0.1770 -0.7145 45943TIP3 OH2 2933 10.322 5.870 12.129 0.4789 0.0352 0.4187 45943TIP3 H1 2934 10.295 5.962 12.130 0.6846 0.1016 -0.0733 45943TIP3 H2 2935 10.282 5.833 12.051 2.0935 0.2315 -0.5559 45944TIP3 OH2 2936 5.090 2.402 0.650 0.1623 -0.4548 -0.3566 45944TIP3 H1 2937 5.157 2.372 0.588 0.9518 0.4308 0.0487 45944TIP3 H2 2938 5.012 2.351 0.627 0.1236 0.5668 -2.7664 45945TIP3 OH2 2939 4.833 2.411 0.515 -0.4991 -0.4528 -0.0268 45945TIP3 H1 2940 4.816 2.320 0.542 -0.7125 -0.1798 0.7899 45945TIP3 H2 2941 4.787 2.464 0.580 3.0018 0.3427 2.1348 45946TIP3 OH2 2942 1.118 11.564 11.539 0.5119 0.0055 -0.0729 45946TIP3 H1 2943 1.102 11.551 11.633 1.3398 1.2689 0.2737 45946TIP3 H2 2944 1.185 11.499 11.517 1.6137 0.8621 0.6516 45947TIP3 OH2 2945 4.966 2.009 9.934 -0.5269 0.3598 0.3530 45947TIP3 H1 2946 5.008 2.056 9.862 -2.8510 2.0710 0.0216 45947TIP3 H2 2947 4.987 2.062 10.012 -0.5606 0.2231 0.4549 45948TIP3 OH2 2948 10.159 0.048 9.943 0.4620 0.6371 0.3995 45948TIP3 H1 2949 10.197 0.124 9.988 -0.1753 0.8395 0.6118 45948TIP3 H2 2950 10.197 12.234 9.989 0.9251 0.8244 0.3358 45949TIP3 OH2 2951 8.982 3.866 1.024 -0.1183 -0.5883 -0.1353 45949TIP3 H1 2952 8.908 3.878 0.965 -0.8250 -0.8558 0.6928 45949TIP3 H2 2953 8.944 3.861 1.111 0.8555 -0.8904 0.2904 45950TIP3 OH2 2954 0.976 3.613 3.270 0.2955 0.3824 0.2493 45950TIP3 H1 2955 0.992 3.600 3.364 -2.1133 -0.0517 0.6731 45950TIP3 H2 2956 0.976 3.525 3.233 -1.3313 0.2886 0.3771 45951TIP3 OH2 2957 7.058 9.553 13.883 0.1977 0.0005 -0.1553 45951TIP3 H1 2958 6.971 9.551 13.844 -0.6925 0.3122 1.6807 45951TIP3 H2 2959 7.054 9.487 13.953 1.0036 0.8995 0.7727 45952TIP3 OH2 2960 0.736 3.876 0.128 0.3906 0.2199 -0.3955 45952TIP3 H1 2961 0.734 3.970 0.113 -1.6544 0.1913 -0.5229 45952TIP3 H2 2962 0.689 3.863 0.210 -1.1861 -0.8212 -1.4056 45953TIP3 OH2 2963 10.031 3.877 14.002 -0.1742 -0.5424 0.1483 45953TIP3 H1 2964 10.027 3.971 14.016 -0.9629 -0.3171 -1.3223 45953TIP3 H2 2965 10.122 3.859 13.982 -0.4108 0.3628 -2.0718 45954TIP3 OH2 2966 2.484 1.179 10.259 0.2511 0.0892 0.1721 45954TIP3 H1 2967 2.417 1.114 10.279 0.2741 0.3224 1.0521 45954TIP3 H2 2968 2.461 1.254 10.315 1.3253 0.1212 0.5912 45955TIP3 OH2 2969 8.971 7.582 2.915 0.0035 -0.0034 -0.3252 45955TIP3 H1 2970 9.054 7.580 2.963 0.3502 1.5774 -0.7948 45955TIP3 H2 2971 8.943 7.674 2.919 0.2962 0.3516 -3.4597 45956TIP3 OH2 2972 1.690 7.972 1.946 -0.5259 -0.2113 0.3918 45956TIP3 H1 2973 1.748 7.920 1.890 -1.5880 0.2845 -1.2559 45956TIP3 H2 2974 1.735 8.056 1.956 -1.2649 0.5049 -1.6383 45957TIP3 OH2 2975 10.249 9.504 13.204 -0.3298 0.2086 0.1027 45957TIP3 H1 2976 10.345 9.504 13.197 -0.3551 0.7873 -0.2956 45957TIP3 H2 2977 10.220 9.437 13.142 -0.2094 0.4832 -0.2554 45958TIP3 OH2 2978 5.104 7.632 1.350 0.5658 -0.9956 -0.1204 45958TIP3 H1 2979 5.061 7.700 1.402 2.3997 -0.4545 0.8003 45958TIP3 H2 2980 5.040 7.562 1.343 -0.4559 -0.2220 1.1382 45959TIP3 OH2 2981 0.179 3.948 12.335 -0.7562 0.1195 -0.0408 45959TIP3 H1 2982 0.099 3.897 12.326 0.2863 -1.5034 -0.4863 45959TIP3 H2 2983 0.151 4.031 12.375 -2.1893 -1.6871 3.0550 45960TIP3 OH2 2984 2.757 0.637 10.918 -0.7733 -0.8834 0.2274 45960TIP3 H1 2985 2.694 0.590 10.863 -2.1353 1.7545 -0.6664 45960TIP3 H2 2986 2.703 0.683 10.982 0.4800 -0.6251 1.1287 45961TIP3 OH2 2987 11.634 11.609 11.287 -0.3532 0.0246 -0.1784 45961TIP3 H1 2988 11.647 11.674 11.219 0.4664 0.3284 0.2472 45961TIP3 H2 2989 11.583 11.654 11.355 1.5217 0.7741 0.8207 45962TIP3 OH2 2990 10.372 8.392 1.917 0.3918 -0.0198 0.2811 45962TIP3 H1 2991 10.395 8.392 2.010 0.9575 1.3390 0.1527 45962TIP3 H2 2992 10.428 8.459 1.878 -0.1939 -0.2261 -0.9565 45963TIP3 OH2 2993 4.022 5.330 0.142 -0.0548 0.0106 -0.4838 45963TIP3 H1 2994 4.037 5.247 0.098 0.7904 0.0550 -0.3045 45963TIP3 H2 2995 3.940 5.318 0.189 -0.5584 -0.3023 -1.4273 45964TIP3 OH2 2996 0.047 3.012 3.847 0.1358 0.2834 -0.0289 45964TIP3 H1 2997 12.240 2.951 3.816 -0.3783 0.0876 1.4076 45964TIP3 H2 2998 0.018 3.097 3.815 -0.0529 0.0094 -0.6072 45965TIP3 OH2 2999 5.029 8.145 14.048 -0.3404 0.1400 0.6086 45965TIP3 H1 3000 4.956 8.191 14.007 -0.2063 0.0722 0.2875 45965TIP3 H2 3001 5.096 8.212 14.060 -0.5034 0.2332 1.0327 45966TIP3 OH2 3002 1.799 9.249 4.355 0.1124 0.1493 0.3617 45966TIP3 H1 3003 1.847 9.332 4.356 1.8467 -0.7898 2.4994 45966TIP3 H2 3004 1.841 9.198 4.286 -0.6754 0.8512 -0.6657 45967TIP3 OH2 3005 7.091 4.806 2.771 0.3541 -0.3266 0.4689 45967TIP3 H1 3006 7.183 4.788 2.790 0.1607 -1.6156 0.2836 45967TIP3 H2 3007 7.060 4.857 2.845 1.3483 0.5634 0.2811 45968TIP3 OH2 3008 5.285 1.163 9.572 0.0083 0.1493 -0.6920 45968TIP3 H1 3009 5.235 1.081 9.578 -1.2640 0.7951 -2.0722 45968TIP3 H2 3010 5.373 1.135 9.545 0.2857 -0.9374 1.1144 45969TIP3 OH2 3011 12.212 9.959 1.052 -0.2274 -0.0988 0.3306 45969TIP3 H1 3012 12.173 9.915 1.127 -0.8688 1.2937 0.8502 45969TIP3 H2 3013 12.140 9.971 0.990 -0.2706 0.9368 0.5584 45970TIP3 OH2 3014 2.984 11.884 0.925 -0.2156 0.2891 -0.2001 45970TIP3 H1 3015 2.974 11.814 0.990 1.1576 1.3617 1.2451 45970TIP3 H2 3016 3.076 11.881 0.902 0.0136 1.9886 0.3676 45971TIP3 OH2 3017 2.249 0.116 12.599 0.5677 0.1908 0.2503 45971TIP3 H1 3018 2.224 0.201 12.562 0.8974 0.6443 1.0241 45971TIP3 H2 3019 2.278 0.137 12.688 -0.0800 -0.8331 0.7255 45972TIP3 OH2 3020 6.363 5.199 0.924 0.0868 0.1079 0.1593 45972TIP3 H1 3021 6.334 5.154 0.845 -1.1869 1.0547 0.0457 45972TIP3 H2 3022 6.329 5.288 0.914 0.0891 0.3001 1.6777 45973TIP3 OH2 3023 8.586 2.834 1.192 -0.1419 0.2017 0.4801 45973TIP3 H1 3024 8.658 2.770 1.197 0.8399 0.6288 -4.1608 45973TIP3 H2 3025 8.513 2.791 1.237 2.0223 -1.6700 2.4975 45974TIP3 OH2 3026 10.305 11.178 3.606 -0.6996 -0.2401 0.0908 45974TIP3 H1 3027 10.309 11.226 3.688 -1.1207 -1.4672 0.8493 45974TIP3 H2 3028 10.212 11.168 3.588 -0.6526 1.4088 -1.4089 45975TIP3 OH2 3029 3.176 7.483 9.405 0.1462 -0.2513 0.5543 45975TIP3 H1 3030 3.119 7.558 9.425 -0.9853 -0.7370 -0.7132 45975TIP3 H2 3031 3.216 7.504 9.321 1.8043 0.0267 1.3699 45976TIP3 OH2 3032 11.990 10.877 3.806 0.0749 0.2035 -0.5134 45976TIP3 H1 3033 11.899 10.887 3.835 -0.3652 -1.1202 -1.3485 45976TIP3 H2 3034 11.990 10.911 3.716 0.2905 -0.2176 -0.6744 45977TIP3 OH2 3035 3.061 10.540 11.240 0.0921 -0.1826 -0.1048 45977TIP3 H1 3036 3.016 10.554 11.157 1.7712 0.1464 -0.9994 45977TIP3 H2 3037 2.991 10.525 11.304 -1.4083 2.6675 -0.9558 45978TIP3 OH2 3038 7.294 7.841 11.975 0.3584 0.4101 0.0754 45978TIP3 H1 3039 7.203 7.860 11.951 0.5403 0.9192 -0.2368 45978TIP3 H2 3040 7.290 7.816 12.067 -0.4324 -2.0952 -0.5806 45979TIP3 OH2 3041 7.873 0.981 9.727 -0.1828 -0.2212 -0.7241 45979TIP3 H1 3042 7.807 0.937 9.781 1.1669 0.5417 1.7310 45979TIP3 H2 3043 7.841 1.070 9.717 -0.6654 -0.4896 -1.6370 45980TIP3 OH2 3044 11.404 10.345 0.307 -0.3539 -0.0699 0.6012 45980TIP3 H1 3045 11.368 10.316 0.224 -1.2387 -1.0436 1.2990 45980TIP3 H2 3046 11.423 10.437 0.294 -2.3873 0.3076 -0.0580 45981TIP3 OH2 3047 8.980 6.245 13.610 -0.1007 -0.4022 -0.4902 45981TIP3 H1 3048 8.885 6.253 13.617 0.0051 0.5586 -0.0515 45981TIP3 H2 3049 9.003 6.297 13.533 0.1983 0.4912 0.1840 45982TIP3 OH2 3050 0.260 0.145 11.706 -0.3096 0.5295 0.5579 45982TIP3 H1 3051 0.313 0.223 11.720 -0.4204 0.6236 0.4523 45982TIP3 H2 3052 0.318 0.085 11.658 -0.8881 1.3260 -1.1895 45983TIP3 OH2 3053 8.080 2.632 11.420 -0.5407 -0.0767 -0.0871 45983TIP3 H1 3054 7.985 2.645 11.416 -0.6301 0.4143 2.1307 45983TIP3 H2 3055 8.093 2.540 11.401 -1.6450 -0.5193 1.1548 45984TIP3 OH2 3056 0.632 4.209 5.467 0.7524 0.1678 0.0061 45984TIP3 H1 3057 0.571 4.181 5.398 1.7362 0.6354 -1.1023 45984TIP3 H2 3058 0.631 4.138 5.530 -0.6599 0.0054 -0.1565 45985TIP3 OH2 3059 8.751 5.746 1.244 -0.3280 0.4040 0.0315 45985TIP3 H1 3060 8.757 5.809 1.316 0.7674 -1.2140 1.4470 45985TIP3 H2 3061 8.779 5.795 1.167 2.4007 1.1960 1.4030 45986TIP3 OH2 3062 11.676 12.078 3.181 -0.2196 0.2596 0.3344 45986TIP3 H1 3063 11.713 12.164 3.163 -1.2648 0.4501 -1.0753 45986TIP3 H2 3064 11.733 12.017 3.135 -0.9984 0.4584 -0.9306 45987TIP3 OH2 3065 9.461 4.107 0.274 -0.0937 -0.1523 -0.2724 45987TIP3 H1 3066 9.441 4.013 0.272 2.1489 -0.6933 -0.4101 45987TIP3 H2 3067 9.512 4.123 0.195 -0.3372 1.1713 -0.1861 45988TIP3 OH2 3068 10.540 8.589 12.244 0.1948 0.2032 -0.2724 45988TIP3 H1 3069 10.522 8.573 12.337 -2.4860 0.0931 -0.7269 45988TIP3 H2 3070 10.535 8.684 12.235 0.7354 0.2339 -0.2614 45989TIP3 OH2 3071 9.380 10.512 12.019 -0.0979 0.0872 -0.2375 45989TIP3 H1 3072 9.292 10.492 12.051 -0.2624 -1.4993 -1.5096 45989TIP3 H2 3073 9.438 10.460 12.074 0.3299 2.6436 1.9400 45990TIP3 OH2 3074 7.686 3.423 10.247 0.1351 0.2179 0.1719 45990TIP3 H1 3075 7.644 3.380 10.322 0.8576 -1.2367 -0.2176 45990TIP3 H2 3076 7.779 3.421 10.267 0.3484 -0.2810 -0.7875 45991TIP3 OH2 3077 0.669 4.050 3.720 0.0692 -0.2309 0.1817 45991TIP3 H1 3078 0.630 4.004 3.646 -0.9366 -0.1599 0.6475 45991TIP3 H2 3079 0.763 4.033 3.713 -0.0754 -0.6698 -0.7944 45992TIP3 OH2 3080 4.603 7.774 0.327 0.1591 0.4500 0.6986 45992TIP3 H1 3081 4.645 7.696 0.290 -2.0924 0.3070 -1.8240 45992TIP3 H2 3082 4.666 7.806 0.392 1.4323 -3.0792 1.4136 45993TIP3 OH2 3083 10.589 11.234 2.218 -0.2460 -0.5839 -0.2402 45993TIP3 H1 3084 10.579 11.172 2.145 -2.3898 -0.9890 0.3379 45993TIP3 H2 3085 10.583 11.180 2.297 -1.8367 0.2666 0.2680 45994TIP3 OH2 3086 11.237 2.924 13.737 -0.2420 -0.4539 -0.0747 45994TIP3 H1 3087 11.231 2.925 13.641 0.4218 -0.2888 -0.1228 45994TIP3 H2 3088 11.276 2.839 13.757 0.6565 -0.0412 -0.0291 45995TIP3 OH2 3089 9.542 5.639 12.636 0.5533 0.2339 -0.0182 45995TIP3 H1 3090 9.533 5.656 12.730 1.3180 0.0584 0.0937 45995TIP3 H2 3091 9.468 5.686 12.596 1.0485 1.5343 0.5331 45996TIP3 OH2 3092 9.603 6.150 13.593 0.0550 0.6708 -0.3768 45996TIP3 H1 3093 9.590 6.155 13.498 0.7990 -1.1482 -0.5981 45996TIP3 H2 3094 9.696 6.169 13.606 -0.1515 1.4319 0.0580 45997TIP3 OH2 3095 1.497 8.721 11.735 0.4166 0.4353 0.2473 45997TIP3 H1 3096 1.572 8.781 11.742 -0.3064 1.1836 3.5115 45997TIP3 H2 3097 1.521 8.646 11.788 0.7494 -1.7219 -2.7217 45998TIP3 OH2 3098 7.039 3.644 4.831 0.1258 -0.1146 0.5718 45998TIP3 H1 3099 7.033 3.585 4.906 -0.3016 -1.1576 -0.2564 45998TIP3 H2 3100 7.125 3.625 4.793 -0.4669 -1.0413 -0.3502 45999TIP3 OH2 3101 12.190 2.476 2.808 0.3477 0.3552 0.3881 45999TIP3 H1 3102 12.260 2.454 2.745 -0.3540 1.8027 -0.9593 45999TIP3 H2 3103 12.220 2.438 2.891 0.6546 -2.9081 -1.0464 46000TIP3 OH2 3104 1.526 7.157 1.437 -0.2050 0.1367 0.7299 46000TIP3 H1 3105 1.532 7.104 1.358 -0.1843 1.8064 -0.4378 46000TIP3 H2 3106 1.511 7.094 1.508 -0.1011 -1.3994 -0.5784 46001TIP3 OH2 3107 3.528 6.028 12.457 -0.0946 0.1042 -0.7941 46001TIP3 H1 3108 3.515 6.092 12.387 -1.7116 0.1180 -0.5360 46001TIP3 H2 3109 3.496 5.946 12.419 2.6170 -0.7912 -1.3802 46002TIP3 OH2 3110 4.686 12.054 2.609 -0.3836 0.2921 0.5858 46002TIP3 H1 3111 4.633 11.976 2.593 1.3884 -0.6421 -1.3448 46002TIP3 H2 3112 4.751 12.025 2.673 -1.9078 1.3279 2.6867 46003TIP3 OH2 3113 6.959 3.408 0.505 0.1023 -0.2949 -0.5581 46003TIP3 H1 3114 6.893 3.391 0.572 0.7981 -2.7025 -0.4045 46003TIP3 H2 3115 6.909 3.445 0.432 -0.7944 1.5390 0.8892 46004TIP3 OH2 3116 9.575 9.876 9.334 0.4339 0.2626 0.2461 46004TIP3 H1 3117 9.524 9.882 9.415 0.5574 0.7032 0.2933 46004TIP3 H2 3118 9.562 9.960 9.291 -1.0568 -0.5620 -1.0572 46005TIP3 OH2 3119 0.869 11.001 0.326 -0.1481 0.6822 0.0282 46005TIP3 H1 3120 0.786 11.022 0.285 0.0723 0.5401 -0.4909 46005TIP3 H2 3121 0.851 11.005 0.420 -1.1180 -0.8540 -0.0702 46006TIP3 OH2 3122 0.630 10.289 12.170 0.3387 0.4645 0.3582 46006TIP3 H1 3123 0.715 10.333 12.182 0.6826 -0.6751 2.6231 46006TIP3 H2 3124 0.644 10.201 12.205 -1.6580 0.0832 0.2849 46007TIP3 OH2 3125 3.597 9.984 11.544 -0.4338 -0.5206 0.1184 46007TIP3 H1 3126 3.616 9.970 11.637 -1.4831 -3.8924 -0.0341 46007TIP3 H2 3127 3.504 9.961 11.535 -0.5631 0.5041 -1.6572 46008TIP3 OH2 3128 10.041 3.082 0.507 0.4883 -0.3782 0.1141 46008TIP3 H1 3129 9.958 3.041 0.528 0.8220 -0.9222 0.3825 46008TIP3 H2 3130 10.039 3.094 0.412 0.1039 -0.3803 0.1205 46009TIP3 OH2 3131 8.421 11.878 10.235 0.2552 -0.3078 0.3215 46009TIP3 H1 3132 8.506 11.907 10.266 0.2296 1.1566 -0.8885 46009TIP3 H2 3133 8.441 11.815 10.165 0.4314 1.3004 -1.1542 46010TIP3 OH2 3134 5.065 7.661 10.623 -0.5974 0.3656 0.2164 46010TIP3 H1 3135 5.050 7.684 10.531 1.3705 -1.3612 -0.6215 46010TIP3 H2 3136 5.152 7.621 10.624 -0.6654 0.1010 2.8141 46011TIP3 OH2 3137 3.932 9.659 9.934 -0.3455 0.4628 -0.3639 46011TIP3 H1 3138 4.007 9.692 9.883 -0.4535 0.6666 -0.3926 46011TIP3 H2 3139 3.894 9.737 9.974 -1.6145 0.6273 -1.7715 46012TIP3 OH2 3140 12.114 7.018 12.083 0.2114 0.5020 0.3580 46012TIP3 H1 3141 12.029 6.989 12.118 0.4132 0.1440 0.5636 46012TIP3 H2 3142 12.096 7.043 11.993 -0.1017 0.3625 0.3821 46013TIP3 OH2 3143 3.126 2.629 12.163 -0.0113 0.1732 -0.5501 46013TIP3 H1 3144 3.170 2.580 12.094 0.6608 0.2737 -0.2039 46013TIP3 H2 3145 3.194 2.686 12.199 -0.1514 -0.3898 0.6740 46014TIP3 OH2 3146 2.542 0.107 3.672 0.0899 -0.4135 0.0317 46014TIP3 H1 3147 2.516 0.043 3.739 -0.1712 -0.1160 0.2179 46014TIP3 H2 3148 2.476 0.176 3.679 -0.6133 -0.9044 -1.3098 46015TIP3 OH2 3149 3.442 0.120 11.207 -0.1238 -0.1127 0.0260 46015TIP3 H1 3150 3.405 0.045 11.160 -2.0173 -0.6298 2.1275 46015TIP3 H2 3151 3.367 0.158 11.253 0.4973 3.9614 -1.9423 46016TIP3 OH2 3152 5.430 11.960 5.137 -0.1669 0.0470 0.2519 46016TIP3 H1 3153 5.523 11.971 5.158 -0.0972 0.3002 -0.1699 46016TIP3 H2 3154 5.408 12.038 5.086 -0.6147 -0.0047 0.3651 46017TIP3 OH2 3155 5.261 6.865 4.549 -0.5516 0.6680 0.5717 46017TIP3 H1 3156 5.197 6.817 4.602 -0.8122 -0.8045 -1.0013 46017TIP3 H2 3157 5.207 6.918 4.490 -0.3550 -0.3746 -0.5761 46018TIP3 OH2 3158 1.455 10.548 4.655 -0.2363 0.4424 -0.1443 46018TIP3 H1 3159 1.483 10.627 4.701 1.1491 0.4047 -0.8869 46018TIP3 H2 3160 1.518 10.537 4.584 -0.9749 -0.7976 -0.6473 46019TIP3 OH2 3161 5.081 0.244 13.508 0.3831 -0.0635 0.5240 46019TIP3 H1 3162 5.052 0.245 13.600 -1.5281 -1.2862 0.0071 46019TIP3 H2 3163 5.128 0.161 13.499 2.1925 0.8909 0.8021 46020TIP3 OH2 3164 6.933 3.725 10.056 -0.5397 -0.4808 0.0146 46020TIP3 H1 3165 6.935 3.817 10.029 2.3978 -1.3776 -3.7119 46020TIP3 H2 3166 6.991 3.721 10.132 -1.7692 0.8583 1.0777 46021TIP3 OH2 3167 4.637 11.904 0.030 0.8970 -0.4377 0.5192 46021TIP3 H1 3168 4.620 11.850 14.187 0.0190 2.3549 -1.4373 46021TIP3 H2 3169 4.552 11.937 0.057 1.3855 -0.0033 1.6175 46022TIP3 OH2 3170 8.647 12.091 0.635 -0.1199 0.3629 0.1683 46022TIP3 H1 3171 8.615 12.180 0.650 -2.8784 -0.4025 -0.7724 46022TIP3 H2 3172 8.654 12.084 0.540 0.4573 -0.3234 0.2575 46023TIP3 OH2 3173 7.949 3.174 2.203 -0.3487 -0.1447 0.1314 46023TIP3 H1 3174 7.955 3.180 2.298 -1.3719 -1.7165 0.3311 46023TIP3 H2 3175 8.026 3.125 2.176 -0.5663 -0.5699 0.2701 46024TIP3 OH2 3176 8.986 7.831 3.898 -0.3077 -0.3554 -0.4175 46024TIP3 H1 3177 8.902 7.869 3.922 0.3145 0.6523 0.2754 46024TIP3 H2 3178 8.997 7.757 3.958 -0.4424 -0.1295 -0.1090 46025TIP3 OH2 3179 3.133 7.266 11.211 0.0595 -0.4440 -0.4428 46025TIP3 H1 3180 3.059 7.205 11.205 -1.6359 1.2233 1.6848 46025TIP3 H2 3181 3.107 7.340 11.157 -0.3233 0.5471 1.0283 46026TIP3 OH2 3182 2.208 10.169 0.972 -0.1320 0.3393 0.3922 46026TIP3 H1 3183 2.188 10.132 0.886 2.2530 -0.3107 0.0506 46026TIP3 H2 3184 2.128 10.215 0.997 -1.5546 -1.0340 -1.3143 46027TIP3 OH2 3185 0.187 5.987 11.457 0.1763 0.5468 -0.2461 46027TIP3 H1 3186 0.248 6.022 11.392 0.2489 3.7765 1.3747 46027TIP3 H2 3187 0.138 6.063 11.488 -1.5944 -1.2523 1.7134 46028TIP3 OH2 3188 11.425 1.500 11.713 -0.7499 -0.0206 0.1030 46028TIP3 H1 3189 11.395 1.416 11.677 -1.7609 -1.1784 3.3207 46028TIP3 H2 3190 11.474 1.541 11.641 -0.7575 -3.0499 -1.7922 46029TIP3 OH2 3191 4.102 6.181 13.431 -0.1926 -0.2480 0.4743 46029TIP3 H1 3192 4.145 6.113 13.380 0.0110 -0.6054 1.1131 46029TIP3 H2 3193 4.153 6.186 13.512 0.6153 1.6053 -0.1029 46030TIP3 OH2 3194 2.803 0.552 1.322 -0.3101 -0.1221 -0.4639 46030TIP3 H1 3195 2.776 0.643 1.330 -0.1445 0.2109 -2.8231 46030TIP3 H2 3196 2.899 0.556 1.318 -0.2476 -0.5226 0.5062 46031TIP3 OH2 3197 0.601 8.415 9.846 0.3063 -0.0592 0.1738 46031TIP3 H1 3198 0.615 8.328 9.810 -1.0861 -0.5639 0.7609 46031TIP3 H2 3199 0.508 8.434 9.829 0.3969 0.9797 0.7157 46032TIP3 OH2 3200 4.200 9.956 10.216 -0.1267 -0.7859 0.5801 46032TIP3 H1 3201 4.114 9.998 10.211 0.0523 -0.2476 1.7331 46032TIP3 H2 3202 4.184 9.866 10.188 -1.7319 -1.5560 3.5578 46033TIP3 OH2 3203 10.052 5.830 11.089 0.0381 -0.2959 0.6872 46033TIP3 H1 3204 10.020 5.741 11.078 -1.8931 0.0950 2.6320 46033TIP3 H2 3205 10.059 5.864 11.000 -2.8252 -1.1786 0.0444 46034TIP3 OH2 3206 3.430 3.339 8.943 -0.1744 0.1971 -0.0523 46034TIP3 H1 3207 3.489 3.397 8.895 0.5066 0.1744 0.7282 46034TIP3 H2 3208 3.461 3.251 8.921 0.0468 0.1836 0.3014 46035TIP3 OH2 3209 6.670 4.080 13.259 0.8324 -0.1956 -0.8528 46035TIP3 H1 3210 6.749 4.133 13.265 -0.5586 1.8879 1.1433 46035TIP3 H2 3211 6.654 4.050 13.348 -1.5667 1.0712 -0.7557 46036TIP3 OH2 3212 9.203 2.302 2.756 0.6589 0.1236 0.0442 46036TIP3 H1 3213 9.162 2.388 2.768 -0.6164 -0.2919 -1.0823 46036TIP3 H2 3214 9.295 2.317 2.776 0.5809 1.9190 -0.7267 46037TIP3 OH2 3215 10.988 3.907 2.765 0.2503 -0.1042 -0.4103 46037TIP3 H1 3216 10.927 3.956 2.820 -0.2493 -0.7823 -0.3333 46037TIP3 H2 3217 10.974 3.816 2.790 2.2366 -0.1994 0.5285 46038TIP3 OH2 3218 0.914 3.946 1.388 -0.0725 0.4740 0.2275 46038TIP3 H1 3219 0.945 4.036 1.398 -0.3102 0.6824 -0.8115 46038TIP3 H2 3220 0.971 3.894 1.445 0.4058 1.2109 0.4297 46039TIP3 OH2 3221 10.933 11.852 4.285 0.1871 -0.3125 0.2665 46039TIP3 H1 3222 10.996 11.791 4.247 0.5201 -1.0089 1.8627 46039TIP3 H2 3223 10.868 11.796 4.328 0.9545 0.4078 2.5000 46040TIP3 OH2 3224 0.361 7.758 4.552 -0.3304 0.1249 -0.3186 46040TIP3 H1 3225 0.432 7.796 4.604 1.6559 -2.3121 -1.0515 46040TIP3 H2 3226 0.378 7.788 4.463 0.2908 -1.0824 -0.6263 46041TIP3 OH2 3227 11.429 2.226 0.828 -0.3483 0.0258 -0.1846 46041TIP3 H1 3228 11.349 2.260 0.788 0.3126 0.4669 -1.1739 46041TIP3 H2 3229 11.441 2.279 0.908 -1.9861 -1.2497 0.9712 46042TIP3 OH2 3230 1.005 11.220 10.619 0.7755 -0.9997 -0.3310 46042TIP3 H1 3231 0.936 11.287 10.614 1.4520 -0.3526 -1.5649 46042TIP3 H2 3232 1.054 11.241 10.698 0.9500 -0.0496 -0.6822 46043TIP3 OH2 3233 11.195 4.165 10.717 0.1346 0.5542 -0.3481 46043TIP3 H1 3234 11.252 4.208 10.653 0.2689 0.8005 -0.0663 46043TIP3 H2 3235 11.143 4.236 10.754 -0.4219 0.3208 -0.6654 46044TIP3 OH2 3236 6.769 1.976 0.936 0.0273 0.6502 -1.3470 46044TIP3 H1 3237 6.826 2.026 0.878 -1.1220 3.2683 -0.3961 46044TIP3 H2 3238 6.713 2.042 0.978 -1.0855 -1.3836 0.6375 46045TIP3 OH2 3239 1.234 10.106 2.704 -0.1146 -0.7850 0.3885 46045TIP3 H1 3240 1.219 10.140 2.616 -1.0713 -1.6831 0.1873 46045TIP3 H2 3241 1.283 10.025 2.691 -0.4377 -1.0282 0.6658 46046TIP3 OH2 3242 3.239 2.497 12.421 -0.4284 -0.0676 0.5952 46046TIP3 H1 3243 3.227 2.430 12.354 -0.4269 -1.3000 1.7957 46046TIP3 H2 3244 3.184 2.570 12.392 1.0215 0.2177 -1.7147 46047TIP3 OH2 3245 3.063 11.475 0.487 -0.2901 0.7366 -0.1766 46047TIP3 H1 3246 3.084 11.566 0.466 -1.2785 0.8184 -0.8654 46047TIP3 H2 3247 3.018 11.480 0.571 -0.0662 0.8542 -0.0632 46048TIP3 OH2 3248 2.048 10.884 2.750 -0.0106 -0.3896 0.0597 46048TIP3 H1 3249 1.959 10.910 2.773 -0.4916 0.2222 -2.2100 46048TIP3 H2 3250 2.104 10.947 2.796 -0.5950 -1.5182 2.5015 46049TIP3 OH2 3251 0.443 7.289 2.914 0.4320 -0.2911 0.0434 46049TIP3 H1 3252 0.519 7.255 2.867 -0.4409 0.3667 -1.9292 46049TIP3 H2 3253 0.411 7.361 2.860 -0.5481 0.6211 1.7487 46050TIP3 OH2 3254 2.465 7.526 0.263 0.4609 0.1337 0.0682 46050TIP3 H1 3255 2.400 7.595 0.253 1.2576 0.8457 -0.4063 46050TIP3 H2 3256 2.462 7.502 0.356 -0.4664 0.1546 0.0449 46051TIP3 OH2 3257 7.327 1.904 13.622 0.4711 -0.1477 -0.1034 46051TIP3 H1 3258 7.390 1.927 13.553 -0.4963 -0.0712 -0.9766 46051TIP3 H2 3259 7.241 1.921 13.583 -0.1498 -1.4861 0.6223 46052TIP3 OH2 3260 10.002 0.498 13.168 0.1572 -0.0795 -0.3985 46052TIP3 H1 3261 9.985 0.430 13.102 0.5888 -0.8672 0.2864 46052TIP3 H2 3262 9.945 0.476 13.241 -0.1650 0.6730 -0.4139 46053TIP3 OH2 3263 3.072 11.500 4.278 -0.5928 0.5813 -0.3422 46053TIP3 H1 3264 3.066 11.560 4.352 -1.1722 -1.1100 1.0572 46053TIP3 H2 3265 3.025 11.422 4.307 -1.2436 0.0233 -2.6939 46054TIP3 OH2 3266 0.498 1.199 10.760 -0.0833 -0.1512 -0.1106 46054TIP3 H1 3267 0.587 1.234 10.769 0.4972 -2.0042 2.3687 46054TIP3 H2 3268 0.447 1.250 10.822 -0.5527 0.2205 -0.7927 46055TIP3 OH2 3269 6.120 5.674 0.673 -0.0419 -0.5979 0.3278 46055TIP3 H1 3270 6.191 5.734 0.697 0.6103 -2.1096 2.4655 46055TIP3 H2 3271 6.047 5.699 0.729 -0.8309 0.1604 -0.9997 46056TIP3 OH2 3272 10.235 5.457 4.771 -0.3540 -0.0956 0.3023 46056TIP3 H1 3273 10.258 5.376 4.816 -0.0222 0.3801 1.0110 46056TIP3 H2 3274 10.154 5.485 4.812 -0.4487 -0.0439 0.0823 46057TIP3 OH2 3275 10.395 11.648 12.725 -0.0847 -0.5793 -0.2571 46057TIP3 H1 3276 10.393 11.552 12.722 -2.3501 -0.5724 -0.2950 46057TIP3 H2 3277 10.383 11.675 12.634 1.1245 -0.2162 -0.3327 46058TIP3 OH2 3278 1.010 1.827 9.136 0.2342 -0.5329 -0.6648 46058TIP3 H1 3279 0.926 1.862 9.166 0.5529 0.3161 -0.7521 46058TIP3 H2 3280 1.033 1.881 9.061 1.1410 -0.3845 -0.2877 46059TIP3 OH2 3281 8.628 11.767 1.176 0.1973 -0.3472 -0.5862 46059TIP3 H1 3282 8.598 11.681 1.149 -1.3884 0.3763 -1.2029 46059TIP3 H2 3283 8.718 11.752 1.208 0.6173 -1.9004 -2.3549 46060TIP3 OH2 3284 4.757 1.744 12.992 0.3915 -0.2624 -0.3116 46060TIP3 H1 3285 4.734 1.826 13.035 2.2034 0.3355 -0.3716 46060TIP3 H2 3286 4.688 1.730 12.927 0.4098 1.6028 -0.7918 46061TIP3 OH2 3287 3.208 3.996 13.304 -0.6604 -0.3112 0.1387 46061TIP3 H1 3288 3.231 4.009 13.396 -1.0151 -1.4532 0.3957 46061TIP3 H2 3289 3.246 4.072 13.259 0.1000 -0.0900 1.1262 46062TIP3 OH2 3290 2.529 10.849 2.202 -0.4913 -0.3446 0.5479 46062TIP3 H1 3291 2.533 10.942 2.224 2.0493 -0.2413 -0.0314 46062TIP3 H2 3292 2.557 10.805 2.282 -3.2964 -0.8204 1.3926 46063TIP3 OH2 3293 7.177 10.618 1.599 -0.0286 -0.3420 -0.2873 46063TIP3 H1 3294 7.170 10.543 1.658 -0.4950 -0.1594 -0.1071 46063TIP3 H2 3295 7.253 10.666 1.630 1.3914 -1.6970 -1.5124 46064TIP3 OH2 3296 2.791 9.785 1.576 -0.0292 0.0834 -0.2648 46064TIP3 H1 3297 2.860 9.787 1.643 -1.2265 0.3844 1.0281 46064TIP3 H2 3298 2.730 9.717 1.607 -0.6477 0.2936 -0.9960 46065TIP3 OH2 3299 5.385 5.607 4.853 -0.0992 -0.2576 -0.4750 46065TIP3 H1 3300 5.307 5.593 4.798 -1.0969 0.0185 0.8315 46065TIP3 H2 3301 5.435 5.673 4.806 -1.2209 0.4144 -0.7850 46066TIP3 OH2 3302 6.755 0.564 11.830 -0.5411 0.1632 0.5209 46066TIP3 H1 3303 6.661 0.547 11.836 -0.5403 -0.3681 -0.6511 46066TIP3 H2 3304 6.780 0.532 11.743 0.4486 1.6073 0.2320 46067TIP3 OH2 3305 11.480 4.467 2.595 0.4397 -0.5740 0.1613 46067TIP3 H1 3306 11.410 4.466 2.530 1.4297 -0.1807 -0.9528 46067TIP3 H2 3307 11.530 4.387 2.577 0.8517 -0.3480 0.2889 46068TIP3 OH2 3308 6.693 10.916 13.993 -0.4934 0.1445 0.5543 46068TIP3 H1 3309 6.767 10.959 13.949 -0.3443 1.9670 2.4240 46068TIP3 H2 3310 6.701 10.824 13.968 1.4107 0.5685 -0.6597 46069TIP3 OH2 3311 12.236 6.375 13.666 -0.6092 0.2901 -0.3281 46069TIP3 H1 3312 12.225 6.453 13.612 0.7851 -0.0553 -1.1577 46069TIP3 H2 3313 12.192 6.305 13.617 -0.7230 0.2940 -0.2320 46070TIP3 OH2 3314 5.143 0.632 2.624 -0.1135 -0.2520 -0.4728 46070TIP3 H1 3315 5.213 0.570 2.644 0.0725 0.1638 0.1635 46070TIP3 H2 3316 5.113 0.606 2.537 -0.6250 -1.7852 0.1318 46071TIP3 OH2 3317 6.864 4.964 9.708 0.2756 0.8899 -0.2274 46071TIP3 H1 3318 6.829 4.923 9.628 0.6987 -0.2547 0.1542 46071TIP3 H2 3319 6.943 4.914 9.728 0.2927 1.3059 0.7953 46072TIP3 OH2 3320 12.193 4.607 0.275 -0.5429 -0.5584 -0.1753 46072TIP3 H1 3321 12.103 4.580 0.295 -0.7984 -0.6270 -1.3601 46072TIP3 H2 3322 12.185 4.699 0.250 -0.1329 -0.2875 0.6356 46073TIP3 OH2 3323 10.477 7.944 10.517 0.0115 -0.5578 -0.0764 46073TIP3 H1 3324 10.464 8.034 10.547 1.2462 -0.9498 1.7618 46073TIP3 H2 3325 10.505 7.953 10.426 1.9332 1.0360 0.6122 46074TIP3 OH2 3326 7.020 2.353 10.283 -0.4889 -0.8266 0.4994 46074TIP3 H1 3327 6.992 2.384 10.369 -1.5677 -0.9371 0.1979 46074TIP3 H2 3328 7.061 2.269 10.300 1.0533 0.0106 1.1336 46075TIP3 OH2 3329 0.302 0.444 14.209 -0.5599 0.0433 0.1136 46075TIP3 H1 3330 0.250 0.516 0.012 3.1233 3.0070 0.0656 46075TIP3 H2 3331 0.243 0.402 14.147 -3.3099 2.2395 0.9965 46076TIP3 OH2 3332 10.624 7.234 3.081 0.3859 0.1207 0.2725 46076TIP3 H1 3333 10.559 7.183 3.034 -0.9917 0.5799 1.6125 46076TIP3 H2 3334 10.703 7.179 3.080 -0.2182 -0.7598 -0.7402 46077TIP3 OH2 3335 7.907 11.360 5.026 -0.1780 -0.0385 -0.9504 46077TIP3 H1 3336 7.922 11.400 4.940 -2.5921 1.5753 -0.7098 46077TIP3 H2 3337 7.943 11.272 5.018 0.6686 0.4422 -3.2282 46078TIP3 OH2 3338 3.041 11.841 13.182 -0.6538 -0.4178 0.7323 46078TIP3 H1 3339 3.011 11.763 13.134 3.5775 -1.1875 -1.1847 46078TIP3 H2 3340 3.017 11.914 13.126 -0.0220 -0.9009 -0.2103 46079TIP3 OH2 3341 9.921 10.772 5.033 0.0021 -0.3620 0.4729 46079TIP3 H1 3342 9.929 10.865 5.014 -0.5388 0.1609 2.5522 46079TIP3 H2 3343 10.010 10.744 5.056 -0.1232 0.0965 1.5887 46080TIP3 OH2 3344 6.403 4.507 13.563 0.1840 0.2206 0.1909 46080TIP3 H1 3345 6.388 4.547 13.477 -0.4444 1.3354 0.7997 46080TIP3 H2 3346 6.489 4.465 13.555 -0.5093 -1.0048 -1.4452 46081TIP3 OH2 3347 11.575 5.956 11.200 -0.2190 0.0797 0.0165 46081TIP3 H1 3348 11.616 5.957 11.286 -1.3478 2.4936 0.6359 46081TIP3 H2 3349 11.491 5.914 11.213 0.0486 -0.5189 -0.1632 46082TIP3 OH2 3350 4.890 12.024 12.326 -0.1726 -0.1689 -0.0537 46082TIP3 H1 3351 4.860 12.020 12.235 0.2495 -1.0698 -0.1524 46082TIP3 H2 3352 4.893 11.933 12.355 -0.3839 0.1131 0.8963 46083TIP3 OH2 3353 6.224 3.911 11.844 -0.0881 0.1692 -0.1663 46083TIP3 H1 3354 6.165 3.836 11.838 0.7144 -1.0256 3.8829 46083TIP3 H2 3355 6.304 3.884 11.800 -0.7682 -0.2313 -1.1705 46084TIP3 OH2 3356 11.084 6.657 1.535 -0.4106 0.4494 0.5578 46084TIP3 H1 3357 11.034 6.636 1.456 0.2682 0.3883 0.1326 46084TIP3 H2 3358 11.150 6.588 1.541 -0.7146 0.2228 1.4167 46085TIP3 OH2 3359 5.824 7.349 4.701 0.3037 -0.3114 -0.1857 46085TIP3 H1 3360 5.853 7.323 4.788 -0.0645 1.3435 0.4800 46085TIP3 H2 3361 5.904 7.351 4.648 0.6834 -0.3606 0.3791 46086TIP3 OH2 3362 3.040 11.149 13.302 -0.5445 -0.0888 -0.0734 46086TIP3 H1 3363 3.115 11.110 13.346 0.9023 0.4504 -1.9185 46086TIP3 H2 3364 3.027 11.233 13.346 0.3381 0.0740 -0.1097 46087TIP3 OH2 3365 7.268 5.143 0.157 -0.1559 -0.3623 0.2404 46087TIP3 H1 3366 7.190 5.134 0.213 -1.3870 -0.9051 -1.4638 46087TIP3 H2 3367 7.255 5.079 0.088 0.3288 1.5464 -1.7389 46088TIP3 OH2 3368 9.826 2.778 14.179 0.0613 0.3382 0.1629 46088TIP3 H1 3369 9.821 2.721 0.022 -1.0679 -0.7582 -0.6894 46088TIP3 H2 3370 9.856 2.720 14.108 0.5200 1.1983 -0.3653 46089TIP3 OH2 3371 7.724 7.929 3.002 -0.5788 0.4246 -0.1956 46089TIP3 H1 3372 7.715 7.912 3.096 -0.7861 -1.0737 -0.4569 46089TIP3 H2 3373 7.793 7.870 2.974 0.4089 1.8108 -0.7721 46090TIP3 OH2 3374 3.574 0.912 2.201 0.1103 0.0869 -0.3227 46090TIP3 H1 3375 3.506 0.977 2.182 -1.2082 -0.8466 0.9363 46090TIP3 H2 3376 3.607 0.936 2.287 0.1450 -0.4690 -0.1761 46091TIP3 OH2 3377 8.249 9.571 11.292 -0.1414 -0.0118 -0.1774 46091TIP3 H1 3378 8.163 9.560 11.252 -0.6725 -0.1381 0.9565 46091TIP3 H2 3379 8.232 9.620 11.372 0.8754 0.1568 -0.0524 46092TIP3 OH2 3380 10.541 2.256 4.676 -0.4584 0.1187 0.1972 46092TIP3 H1 3381 10.507 2.289 4.592 0.8064 -0.0057 -0.3793 46092TIP3 H2 3382 10.557 2.336 4.727 -1.4317 0.1869 0.4154 46093TIP3 OH2 3383 2.839 2.049 5.132 -0.0755 -0.3740 0.5128 46093TIP3 H1 3384 2.885 2.087 5.207 -0.4111 -1.0500 1.0711 46093TIP3 H2 3385 2.868 2.101 5.057 0.1906 0.3743 1.1229 46094TIP3 OH2 3386 1.091 6.991 9.547 0.2185 -0.5158 0.2482 46094TIP3 H1 3387 1.183 6.993 9.522 0.1680 -0.7502 0.0337 46094TIP3 H2 3388 1.049 6.940 9.478 -0.1606 0.0372 0.0634 46095TIP3 OH2 3389 11.458 3.949 9.681 -0.0383 -0.5276 0.0356 46095TIP3 H1 3390 11.364 3.950 9.696 -0.1837 0.7363 -0.7713 46095TIP3 H2 3391 11.477 3.859 9.655 -1.1654 -0.6302 -0.5209 46096TIP3 OH2 3392 0.024 0.615 1.547 0.0872 0.2969 -0.1364 46096TIP3 H1 3393 0.018 0.570 1.462 -0.7120 1.6032 -0.7951 46096TIP3 H2 3394 12.198 0.606 1.585 0.5959 -0.8049 0.8708 46097TIP3 OH2 3395 7.602 0.756 4.385 -0.5576 -0.3916 -0.0939 46097TIP3 H1 3396 7.588 0.713 4.469 1.2842 0.2456 0.5964 46097TIP3 H2 3397 7.652 0.693 4.333 0.7445 0.2160 0.3476 46098TIP3 OH2 3398 5.346 7.176 10.028 0.2751 0.1004 -0.0713 46098TIP3 H1 3399 5.438 7.196 10.044 -0.0417 0.2588 1.7537 46098TIP3 H2 3400 5.305 7.260 10.011 0.6534 -0.0897 -2.1841 46099TIP3 OH2 3401 9.379 9.552 3.187 0.0997 -0.5549 -0.0800 46099TIP3 H1 3402 9.376 9.527 3.280 -0.5719 0.9661 0.3438 46099TIP3 H2 3403 9.289 9.540 3.156 0.1023 -0.1301 -0.2575 46100TIP3 OH2 3404 10.779 2.348 11.331 -0.5823 0.0580 -0.3339 46100TIP3 H1 3405 10.759 2.379 11.242 -0.0217 2.0865 0.2035 46100TIP3 H2 3406 10.722 2.272 11.342 -1.2124 0.2014 -2.1526 46101TIP3 OH2 3407 7.875 0.305 1.386 -0.2456 0.4355 0.0348 46101TIP3 H1 3408 7.814 0.244 1.344 1.5100 -1.5696 0.2527 46101TIP3 H2 3409 7.821 0.382 1.407 -2.5564 -1.0166 -0.2411 46102TIP3 OH2 3410 8.856 5.945 13.882 0.8948 0.0269 0.2707 46102TIP3 H1 3411 8.873 5.965 13.790 0.6796 -0.5699 0.0980 46102TIP3 H2 3412 8.913 5.871 13.902 1.4794 0.6032 0.8289 46103TIP3 OH2 3413 6.691 8.550 10.049 -0.5157 -0.0826 0.9613 46103TIP3 H1 3414 6.696 8.638 10.011 -1.5924 -1.1228 -1.8926 46103TIP3 H2 3415 6.781 8.531 10.078 1.6622 -0.5061 -4.7339 46104TIP3 OH2 3416 2.410 0.829 2.870 -0.6655 -0.3754 0.3648 46104TIP3 H1 3417 2.488 0.846 2.818 -0.8694 0.3969 0.3070 46104TIP3 H2 3418 2.342 0.884 2.832 -1.4467 -1.5778 -0.0565 46105TIP3 OH2 3419 1.317 7.720 8.619 -0.5865 -0.1571 -0.0196 46105TIP3 H1 3420 1.345 7.756 8.535 1.5602 -0.8620 0.3365 46105TIP3 H2 3421 1.222 7.707 8.609 -0.7006 1.5549 -1.6201 46106TIP3 OH2 3422 3.274 2.466 2.461 -0.1216 -0.1105 0.0218 46106TIP3 H1 3423 3.195 2.412 2.468 -1.3720 1.6696 0.3125 46106TIP3 H2 3424 3.334 2.414 2.407 -0.9270 -2.1214 0.9477 46107TIP3 OH2 3425 3.427 10.695 0.898 0.0415 -0.0310 0.7006 46107TIP3 H1 3426 3.388 10.616 0.861 0.3693 -0.2956 0.9142 46107TIP3 H2 3427 3.454 10.746 0.822 1.7655 -1.0976 0.5566 46108TIP3 OH2 3428 11.381 8.572 8.194 -0.0111 0.1398 -0.6838 46108TIP3 H1 3429 11.394 8.645 8.133 0.2503 1.2499 0.6663 46108TIP3 H2 3430 11.466 8.557 8.233 -0.4594 0.3376 0.3945 46109TIP3 OH2 3431 8.746 4.450 0.518 -0.2737 -0.5453 -0.4995 46109TIP3 H1 3432 8.802 4.518 0.556 -0.9164 2.1497 -3.7971 46109TIP3 H2 3433 8.658 4.475 0.545 -0.4098 -0.8199 -0.6900 46110TIP3 OH2 3434 9.453 4.876 12.337 0.1273 -0.5278 0.1448 46110TIP3 H1 3435 9.535 4.832 12.318 0.1919 -0.6517 0.6933 46110TIP3 H2 3436 9.388 4.805 12.341 -0.1552 -0.3541 -1.0611 46111TIP3 OH2 3437 9.702 3.963 0.644 0.0475 0.0123 -0.2212 46111TIP3 H1 3438 9.720 3.993 0.555 -2.3180 0.9879 -0.4554 46111TIP3 H2 3439 9.620 4.006 0.667 0.6045 -0.2135 2.4617 46112TIP3 OH2 3440 0.991 0.427 9.679 0.1177 0.0525 -0.1180 46112TIP3 H1 3441 1.006 0.514 9.714 -0.3342 -0.0505 0.3482 46112TIP3 H2 3442 1.039 0.425 9.596 -0.6794 1.0925 -0.6290 46113TIP3 OH2 3443 0.945 8.723 13.723 0.3813 -0.3294 0.1914 46113TIP3 H1 3444 0.987 8.794 13.770 -0.7698 0.3649 0.2108 46113TIP3 H2 3445 0.878 8.690 13.783 -1.1593 0.6206 -0.9267 46114TIP3 OH2 3446 6.668 7.115 14.011 -0.3509 0.4735 0.2224 46114TIP3 H1 3447 6.624 7.200 14.008 0.2077 0.7380 -0.5481 46114TIP3 H2 3448 6.669 7.085 13.920 -1.6558 -0.9443 0.6280 46115TIP3 OH2 3449 11.489 0.781 3.864 -0.5411 -0.3838 -0.3041 46115TIP3 H1 3450 11.480 0.785 3.959 -0.4246 0.6938 -0.3219 46115TIP3 H2 3451 11.452 0.864 3.833 -0.2032 -0.5433 -1.1637 46116TIP3 OH2 3452 11.586 3.340 12.246 0.2884 -0.1722 0.2780 46116TIP3 H1 3453 11.501 3.311 12.278 1.4324 -0.7944 2.9648 46116TIP3 H2 3454 11.610 3.413 12.302 0.8531 1.0839 -1.5025 46117TIP3 OH2 3455 5.282 8.050 9.568 -0.5014 0.2471 -0.1671 46117TIP3 H1 3456 5.264 7.973 9.621 2.1060 -0.5053 -0.2152 46117TIP3 H2 3457 5.300 8.119 9.631 -1.4264 0.4516 -0.1180 46118TIP3 OH2 3458 7.955 5.015 11.809 0.9160 0.2371 0.4043 46118TIP3 H1 3459 7.889 5.043 11.873 -0.2082 1.1355 -1.0977 46118TIP3 H2 3460 7.999 5.095 11.782 1.1845 -0.0911 -0.1522 46119TIP3 OH2 3461 4.327 2.028 4.621 0.0377 -0.7593 -0.5045 46119TIP3 H1 3462 4.280 1.951 4.587 -0.8077 -0.8263 0.7174 46119TIP3 H2 3463 4.362 1.998 4.705 -1.9430 0.6809 0.9424 46120TIP3 OH2 3464 7.314 3.441 11.738 -0.2355 0.2058 -1.0377 46120TIP3 H1 3465 7.359 3.387 11.673 -0.3972 -0.5287 -0.5510 46120TIP3 H2 3466 7.224 3.409 11.739 -0.8096 1.6627 -1.9982 46121TIP3 OH2 3467 2.603 0.538 4.222 -0.0125 0.4909 0.2217 46121TIP3 H1 3468 2.592 0.604 4.290 -1.2931 0.2573 0.2765 46121TIP3 H2 3469 2.514 0.507 4.205 0.5320 -1.0682 0.0530 46122TIP3 OH2 3470 6.631 0.463 14.209 0.0825 -0.1436 0.3743 46122TIP3 H1 3471 6.653 0.376 14.176 -0.3124 0.0625 -0.4380 46122TIP3 H2 3472 6.714 0.497 0.010 0.3721 -0.5862 0.1245 46123TIP3 OH2 3473 10.181 0.767 1.631 0.0975 0.7343 0.3106 46123TIP3 H1 3474 10.086 0.766 1.631 0.0965 0.0254 -0.3565 46123TIP3 H2 3475 10.206 0.677 1.612 0.8701 1.3706 -2.0858 46124TIP3 OH2 3476 6.404 9.758 1.129 0.6069 0.7657 -0.3752 46124TIP3 H1 3477 6.323 9.797 1.161 1.3229 1.6852 0.3863 46124TIP3 H2 3478 6.384 9.664 1.121 -0.4773 0.9537 -0.0697 46125TIP3 OH2 3479 8.121 2.469 9.865 0.4676 0.2089 0.2374 46125TIP3 H1 3480 8.123 2.557 9.902 -0.4400 0.7434 -0.9284 46125TIP3 H2 3481 8.213 2.446 9.852 0.6928 1.2548 -0.0570 46126TIP3 OH2 3482 6.419 8.550 13.976 -0.1290 -0.1280 -0.5373 46126TIP3 H1 3483 6.393 8.517 13.890 -0.2902 1.9019 -1.3043 46126TIP3 H2 3484 6.512 8.530 13.982 -0.3370 -1.2219 -0.7135 46127TIP3 OH2 3485 11.704 3.162 14.195 -0.0795 0.1497 0.3541 46127TIP3 H1 3486 11.795 3.133 14.189 -0.3809 -0.8747 0.5713 46127TIP3 H2 3487 11.708 3.257 14.183 1.0341 0.1357 0.5509 46128TIP3 OH2 3488 10.384 11.762 10.589 -0.3108 -0.0519 0.1679 46128TIP3 H1 3489 10.468 11.728 10.621 -0.4850 -0.2452 0.4261 46128TIP3 H2 3490 10.319 11.705 10.630 -0.6548 1.0704 1.2277 46129TIP3 OH2 3491 5.994 3.437 11.854 -0.0181 0.0887 0.1547 46129TIP3 H1 3492 6.028 3.380 11.923 1.4769 -1.1427 -1.4704 46129TIP3 H2 3493 5.935 3.381 11.803 0.9915 0.1084 -1.1088 46130TIP3 OH2 3494 0.004 9.271 0.844 0.5601 1.0306 0.0827 46130TIP3 H1 3495 12.197 9.327 0.807 -0.6032 -0.2891 0.1807 46130TIP3 H2 3496 0.044 9.324 0.913 -0.0398 1.9845 -0.2874 46131TIP3 OH2 3497 7.856 6.930 10.527 -0.4136 -0.5724 -0.4339 46131TIP3 H1 3498 7.838 7.024 10.524 0.6051 -0.3275 0.4884 46131TIP3 H2 3499 7.809 6.895 10.451 -0.6752 0.6939 -0.8957 46132TIP3 OH2 3500 1.509 9.808 3.282 -0.4653 0.2092 0.3579 46132TIP3 H1 3501 1.547 9.805 3.370 -2.1923 -1.2572 1.1440 46132TIP3 H2 3502 1.420 9.841 3.296 -1.5040 -1.9873 -0.4468 46133TIP3 OH2 3503 6.283 7.112 1.117 0.0467 -0.0372 -0.4026 46133TIP3 H1 3504 6.268 7.102 1.210 -1.0001 -1.2264 -0.6745 46133TIP3 H2 3505 6.375 7.088 1.105 0.4438 1.0197 0.4265 46134TIP3 OH2 3506 9.449 2.921 8.877 0.1028 0.4763 0.2251 46134TIP3 H1 3507 9.543 2.926 8.858 0.3244 1.6376 1.4140 46134TIP3 H2 3508 9.426 2.830 8.861 0.5011 0.9231 -3.9754 46135TIP3 OH2 3509 6.577 1.006 13.899 -0.0452 0.1872 -0.0186 46135TIP3 H1 3510 6.609 0.967 13.980 -1.3594 2.9513 1.9882 46135TIP3 H2 3511 6.482 1.004 13.907 -0.1889 1.1681 -1.1457 46136TIP3 OH2 3512 11.434 3.000 1.701 0.0535 -0.0927 -0.5422 46136TIP3 H1 3513 11.353 2.994 1.752 -0.9350 0.7241 -1.9162 46136TIP3 H2 3514 11.504 3.001 1.767 -1.0788 -0.2702 0.7176 46137TIP3 OH2 3515 12.230 7.161 9.897 0.0920 0.2125 0.4976 46137TIP3 H1 3516 12.138 7.140 9.880 0.5202 -1.8587 0.4635 46137TIP3 H2 3517 12.240 7.250 9.865 -1.1998 -0.5228 -2.3244 46138TIP3 OH2 3518 5.345 9.572 4.626 -0.0772 0.9811 -0.0870 46138TIP3 H1 3519 5.287 9.621 4.569 -1.1297 1.6596 1.5028 46138TIP3 H2 3520 5.305 9.486 4.634 1.9465 -0.4484 -3.1532 46139TIP3 OH2 3521 5.135 7.085 0.572 0.1422 -0.3404 -0.3754 46139TIP3 H1 3522 5.140 7.065 0.479 1.0213 -0.1265 -0.3866 46139TIP3 H2 3523 5.042 7.078 0.594 -0.0518 -0.5193 -1.2347 46140TIP3 OH2 3524 7.397 4.609 0.028 0.3369 0.1832 0.1287 46140TIP3 H1 3525 7.387 4.514 0.014 -1.4399 0.6412 -2.3572 46140TIP3 H2 3526 7.447 4.616 0.109 -1.0286 -2.8779 1.3953 46141TIP3 OH2 3527 6.906 4.313 11.642 -0.0929 -0.0796 -0.1056 46141TIP3 H1 3528 6.854 4.247 11.686 -0.1265 1.1457 1.7943 46141TIP3 H2 3529 6.996 4.284 11.652 -0.1617 -0.2790 -0.0641 46142TIP3 OH2 3530 6.572 3.374 0.018 0.2383 0.2630 -0.5082 46142TIP3 H1 3531 6.584 3.438 0.087 -0.6657 0.1545 -0.2352 46142TIP3 H2 3532 6.660 3.360 14.216 0.5755 0.9773 0.0204 46143TIP3 OH2 3533 6.197 6.623 9.896 -0.2850 0.2436 -0.0702 46143TIP3 H1 3534 6.108 6.655 9.910 -0.1104 1.1416 -0.8933 46143TIP3 H2 3535 6.240 6.633 9.981 -0.8775 0.0883 0.2521 46144TIP3 OH2 3536 8.169 9.982 12.249 -0.2289 -0.4409 0.0805 46144TIP3 H1 3537 8.208 10.063 12.282 1.3932 -0.8770 -0.6655 46144TIP3 H2 3538 8.244 9.925 12.232 -1.2421 -1.5149 -0.9231 46145TIP3 OH2 3539 11.925 4.700 3.602 -0.3506 -0.3524 0.1977 46145TIP3 H1 3540 12.009 4.654 3.597 0.2003 0.6170 0.1274 46145TIP3 H2 3541 11.882 4.681 3.518 0.5613 0.5105 -0.4982 46146TIP3 OH2 3542 10.405 4.479 3.406 0.1029 0.1266 0.7091 46146TIP3 H1 3543 10.475 4.504 3.467 0.7547 -2.2014 1.0087 46146TIP3 H2 3544 10.325 4.492 3.456 0.4158 1.0909 0.9980 46147TIP3 OH2 3545 6.499 5.163 2.727 -0.1530 -0.1798 -0.0687 46147TIP3 H1 3546 6.552 5.099 2.680 0.9684 -0.0907 1.0240 46147TIP3 H2 3547 6.536 5.248 2.702 -0.3623 -0.0627 0.0092 46148TIP3 OH2 3548 7.833 1.408 3.455 -0.4422 0.3996 -0.0002 46148TIP3 H1 3549 7.772 1.378 3.522 0.8455 -1.0512 0.5766 46148TIP3 H2 3550 7.791 1.485 3.417 -3.8528 -1.9021 -1.3957 46149TIP3 OH2 3551 8.979 11.382 11.088 0.1143 0.4597 -0.3113 46149TIP3 H1 3552 8.980 11.313 11.154 -0.6067 0.2108 -0.5558 46149TIP3 H2 3553 8.990 11.463 11.138 -1.2113 0.3412 0.2148 46150TIP3 OH2 3554 0.850 4.161 10.536 -0.1804 -0.4984 -0.6680 46150TIP3 H1 3555 0.898 4.177 10.455 2.3118 0.7180 0.8997 46150TIP3 H2 3556 0.860 4.067 10.552 1.6120 -0.3269 -0.5151 46151TIP3 OH2 3557 6.083 7.622 9.373 0.2442 0.4946 0.5390 46151TIP3 H1 3558 6.083 7.559 9.300 -2.0445 0.8991 0.1011 46151TIP3 H2 3559 6.050 7.703 9.335 0.0940 1.0402 1.7824 46152TIP3 OH2 3560 11.208 9.614 2.848 0.0824 0.4697 0.2220 46152TIP3 H1 3561 11.240 9.624 2.758 0.7192 3.4063 0.6511 46152TIP3 H2 3562 11.119 9.581 2.838 0.5303 -0.3629 -1.4189 46153TIP3 OH2 3563 4.444 11.664 9.450 0.2238 -0.3585 -0.0386 46153TIP3 H1 3564 4.406 11.739 9.496 1.7799 -1.4706 3.4544 46153TIP3 H2 3565 4.370 11.607 9.430 -0.6214 0.6102 0.2630 46154TIP3 OH2 3566 10.070 8.828 10.584 0.3503 0.1556 -0.4367 46154TIP3 H1 3567 10.032 8.889 10.521 1.2191 0.0662 -1.0545 46154TIP3 H2 3568 10.066 8.743 10.541 -0.6201 -0.2067 0.3229 46155TIP3 OH2 3569 1.934 4.308 2.559 0.2407 0.4265 0.2055 46155TIP3 H1 3570 2.025 4.316 2.530 0.2800 -0.2882 0.1134 46155TIP3 H2 3571 1.885 4.286 2.479 0.5722 -3.1185 0.8267 46156TIP3 OH2 3572 3.829 7.405 4.543 0.4441 -0.0657 -0.1460 46156TIP3 H1 3573 3.795 7.378 4.458 1.6400 -1.8999 -0.0862 46156TIP3 H2 3574 3.751 7.416 4.598 -0.2356 -3.9362 -0.0559 46157TIP3 OH2 3575 3.644 3.652 11.088 0.5517 -0.2560 0.3138 46157TIP3 H1 3576 3.715 3.595 11.057 -0.0419 -0.3346 -0.9617 46157TIP3 H2 3577 3.599 3.600 11.154 0.4802 -0.9759 -0.2906 46158TIP3 OH2 3578 5.496 11.192 5.892 -0.7034 -0.0634 0.0821 46158TIP3 H1 3579 5.523 11.272 5.847 -0.3203 -1.0621 -1.5251 46158TIP3 H2 3580 5.423 11.159 5.840 -0.3129 -1.2018 0.2486 46159TIP3 OH2 3581 11.400 8.113 13.913 0.0402 -0.3175 0.2149 46159TIP3 H1 3582 11.402 8.169 13.991 0.9679 -0.8546 0.5926 46159TIP3 H2 3583 11.328 8.148 13.861 2.0372 2.7822 -0.7085 46160TIP3 OH2 3584 6.231 1.891 2.259 0.0713 0.2124 0.4047 46160TIP3 H1 3585 6.192 1.880 2.346 0.2233 -0.0578 0.4395 46160TIP3 H2 3586 6.325 1.878 2.273 0.3424 2.0732 0.5423 46161TIP3 OH2 3587 7.426 3.228 0.413 -0.1188 0.3420 0.0227 46161TIP3 H1 3588 7.467 3.156 0.461 -2.3748 -1.2303 -0.2448 46161TIP3 H2 3589 7.389 3.284 0.482 -1.8157 -0.9600 0.2365 46162TIP3 OH2 3590 1.665 8.266 14.136 0.2048 -0.4010 1.1152 46162TIP3 H1 3591 1.712 8.230 14.212 1.7795 0.7409 0.7301 46162TIP3 H2 3592 1.732 8.277 14.069 -1.2584 -2.0645 -0.7751 46163TIP3 OH2 3593 10.807 4.577 13.747 -0.0216 -0.0612 0.4875 46163TIP3 H1 3594 10.882 4.551 13.802 -0.4076 -1.2771 0.4637 46163TIP3 H2 3595 10.737 4.596 13.809 0.1201 0.4940 0.4835 46164TIP3 OH2 3596 5.825 3.198 13.943 -0.0368 0.2228 0.0219 46164TIP3 H1 3597 5.735 3.166 13.949 0.0002 0.4359 2.8254 46164TIP3 H2 3598 5.853 3.211 14.034 2.6339 0.7474 -0.7750 46165TIP3 OH2 3599 12.123 1.806 9.470 0.3601 -0.2970 -0.1932 46165TIP3 H1 3600 12.132 1.763 9.385 1.7080 -1.4988 0.5003 46165TIP3 H2 3601 12.094 1.894 9.449 -2.5213 -1.4788 -1.6910 46166TIP3 OH2 3602 9.035 10.466 0.279 -0.0100 0.2136 0.0817 46166TIP3 H1 3603 9.101 10.510 0.224 0.0450 -0.3890 -0.3505 46166TIP3 H2 3604 8.953 10.507 0.254 0.1751 0.8184 0.4621 46167TIP3 OH2 3605 1.902 3.420 10.400 -0.2235 -0.0191 0.3358 46167TIP3 H1 3606 1.922 3.406 10.307 0.6922 0.5831 0.4221 46167TIP3 H2 3607 1.956 3.356 10.446 2.0303 1.9150 0.5945 46168TIP3 OH2 3608 6.630 7.340 12.771 -0.3937 -0.2222 0.4292 46168TIP3 H1 3609 6.621 7.397 12.695 1.1354 -0.7453 -0.1866 46168TIP3 H2 3610 6.569 7.268 12.756 0.3111 -0.6176 -0.6060 46169TIP3 OH2 3611 6.881 4.946 11.600 -0.2491 -0.0901 -0.5700 46169TIP3 H1 3612 6.795 4.962 11.561 0.1182 1.0536 -0.9391 46169TIP3 H2 3613 6.862 4.921 11.690 -0.9712 -0.0193 -0.6968 46170TIP3 OH2 3614 1.961 11.231 4.172 -0.1819 1.0872 0.2988 46170TIP3 H1 3615 2.029 11.298 4.180 1.3281 -0.3753 0.4006 46170TIP3 H2 3616 1.996 11.156 4.220 -2.4666 0.6739 1.4233 46171TIP3 OH2 3617 3.505 12.079 10.387 0.1932 -0.5719 -0.2103 46171TIP3 H1 3618 3.463 12.113 10.466 2.2446 -0.0735 0.7420 46171TIP3 H2 3619 3.536 11.991 10.413 1.1640 -0.2753 -0.3061 46172TIP3 OH2 3620 3.262 4.996 12.642 -0.1772 0.1586 -0.9023 46172TIP3 H1 3621 3.294 5.063 12.702 -0.0561 1.8194 -2.7301 46172TIP3 H2 3622 3.238 5.044 12.562 1.0482 -2.0789 -2.7531 46173TIP3 OH2 3623 2.552 1.418 4.385 0.0838 0.1242 -0.0973 46173TIP3 H1 3624 2.483 1.362 4.350 0.0039 0.1430 0.0301 46173TIP3 H2 3625 2.619 1.418 4.317 -0.9768 1.8533 -1.2298 46174TIP3 OH2 3626 8.862 5.727 11.883 -0.4250 0.5012 0.1165 46174TIP3 H1 3627 8.942 5.709 11.832 -0.2615 0.3075 0.4372 46174TIP3 H2 3628 8.824 5.640 11.898 -0.3412 0.5348 0.5356 46175TIP3 OH2 3629 9.363 5.034 1.719 -0.1193 -0.6819 -0.3598 46175TIP3 H1 3630 9.341 4.943 1.739 -1.1473 -0.1761 0.9652 46175TIP3 H2 3631 9.375 5.075 1.804 -1.5553 0.8622 -0.8549 46176TIP3 OH2 3632 9.890 2.755 0.915 -0.1242 0.5390 -0.1274 46176TIP3 H1 3633 9.835 2.776 0.990 -0.1238 0.3461 -0.0720 46176TIP3 H2 3634 9.838 2.779 0.838 0.3216 1.8480 -0.0539 46177TIP3 OH2 3635 5.703 7.394 2.634 -0.2089 0.1578 0.1081 46177TIP3 H1 3636 5.643 7.464 2.662 -1.1079 -1.0887 1.3956 46177TIP3 H2 3637 5.675 7.375 2.544 -0.7153 0.6562 0.1491 46178TIP3 OH2 3638 6.021 4.821 10.295 0.2084 0.3348 -0.4262 46178TIP3 H1 3639 5.927 4.828 10.314 -0.1493 -1.4508 -1.2999 46178TIP3 H2 3640 6.028 4.847 10.203 0.0366 -2.4296 -1.3074 46179TIP3 OH2 3641 12.111 1.382 4.393 -0.3972 0.9744 -0.4076 46179TIP3 H1 3642 12.091 1.352 4.482 -0.9966 0.9986 -0.5297 46179TIP3 H2 3643 12.068 1.318 4.336 -2.4448 2.4856 -0.6760 46180TIP3 OH2 3644 1.997 3.764 12.850 0.0015 -0.2137 0.4488 46180TIP3 H1 3645 1.996 3.698 12.781 -0.1413 -0.3552 0.5876 46180TIP3 H2 3646 1.917 3.749 12.899 -0.0767 0.1170 0.4293 46181TIP3 OH2 3647 6.960 5.900 12.435 0.2754 0.6543 -0.2694 46181TIP3 H1 3648 6.999 5.831 12.489 -3.0263 -1.6786 -0.6054 46181TIP3 H2 3649 6.956 5.863 12.347 0.4765 2.2156 -0.9724 46182TIP3 OH2 3650 9.185 2.046 13.218 0.1629 -0.2375 0.1684 46182TIP3 H1 3651 9.118 2.109 13.245 0.4863 0.4443 -0.5601 46182TIP3 H2 3652 9.267 2.095 13.223 0.8978 -1.6017 2.8449 46183TIP3 OH2 3653 11.903 11.043 4.079 -0.3203 0.1237 0.1665 46183TIP3 H1 3654 11.992 11.047 4.044 -0.5544 0.0077 -0.4596 46183TIP3 H2 3655 11.914 11.048 4.174 0.3126 0.7765 0.0693 46184TIP3 OH2 3656 3.242 12.077 0.329 -0.2503 -0.0449 0.4888 46184TIP3 H1 3657 3.208 11.987 0.325 0.2503 -0.1945 -1.0570 46184TIP3 H2 3658 3.202 12.121 0.254 0.7010 0.5995 0.3498 46185TIP3 OH2 3659 1.602 10.286 3.559 -0.0481 0.4459 0.3241 46185TIP3 H1 3660 1.618 10.337 3.479 0.8617 1.7298 1.2941 46185TIP3 H2 3661 1.604 10.195 3.529 1.6303 0.8355 -0.9204 46186TIP3 OH2 3662 10.847 1.073 8.776 0.6592 -0.1713 -0.5475 46186TIP3 H1 3663 10.903 1.132 8.826 2.2983 -0.3122 -2.1103 46186TIP3 H2 3664 10.898 0.992 8.768 -1.0018 -1.3756 0.4200 46187TIP3 OH2 3665 6.074 7.612 3.303 -0.3942 -0.6022 0.1800 46187TIP3 H1 3666 6.009 7.673 3.339 -1.1157 -1.0911 -0.2675 46187TIP3 H2 3667 6.069 7.535 3.359 -1.3929 -1.2927 -0.8162 46188TIP3 OH2 3668 8.170 4.904 2.241 0.2389 -0.2005 -0.3777 46188TIP3 H1 3669 8.091 4.851 2.233 -0.2496 0.1047 1.9068 46188TIP3 H2 3670 8.241 4.840 2.251 -0.3152 -0.5306 2.1063 46189TIP3 OH2 3671 9.387 6.642 11.513 -0.0817 0.0377 -0.4489 46189TIP3 H1 3672 9.343 6.608 11.434 -1.3055 1.4547 -0.4117 46189TIP3 H2 3673 9.331 6.714 11.542 1.2432 0.6040 0.7720 46190TIP3 OH2 3674 4.777 1.532 5.928 -0.1410 -0.0163 0.3109 46190TIP3 H1 3675 4.873 1.542 5.924 0.1398 -0.7004 3.0106 46190TIP3 H2 3676 4.748 1.607 5.979 -1.3414 1.1519 -1.9614 46191TIP3 OH2 3677 11.882 3.440 13.130 0.2820 0.8473 0.6776 46191TIP3 H1 3678 11.918 3.355 13.154 -2.1112 -0.1741 0.9390 46191TIP3 H2 3679 11.933 3.467 13.054 0.7929 -1.0236 0.3109 46192TIP3 OH2 3680 10.294 7.214 8.309 0.0243 0.1812 0.2343 46192TIP3 H1 3681 10.382 7.223 8.346 0.7192 -1.2335 -1.0080 46192TIP3 H2 3682 10.237 7.259 8.372 1.8341 3.0420 0.0056 46193TIP3 OH2 3683 0.661 0.975 3.244 -0.1104 -0.6841 -0.2690 46193TIP3 H1 3684 0.756 0.961 3.237 0.6696 2.6278 1.7419 46193TIP3 H2 3685 0.634 0.915 3.313 1.1636 0.3656 1.2187 46194TIP3 OH2 3686 1.824 3.563 10.816 -0.3654 -0.5236 0.2551 46194TIP3 H1 3687 1.858 3.502 10.750 0.0285 -2.1043 1.8539 46194TIP3 H2 3688 1.901 3.587 10.867 -1.1578 -2.1949 2.3758 46195TIP3 OH2 3689 3.581 4.363 11.524 -0.5871 -0.8713 0.1371 46195TIP3 H1 3690 3.520 4.432 11.551 -0.0470 -0.1448 -0.4751 46195TIP3 H2 3691 3.607 4.387 11.435 0.3671 -1.3245 0.2844 46196TIP3 OH2 3692 11.031 3.570 10.774 -0.1621 0.4980 0.3315 46196TIP3 H1 3693 11.085 3.504 10.817 0.3070 -0.0344 -1.0296 46196TIP3 H2 3694 11.092 3.622 10.722 -0.8681 0.1626 -0.8830 46197TIP3 OH2 3695 2.767 9.836 12.446 -0.5938 -0.2253 -0.2565 46197TIP3 H1 3696 2.833 9.894 12.484 -0.2369 -0.6732 -0.1874 46197TIP3 H2 3697 2.765 9.760 12.504 -0.6332 -0.5455 -0.6734 46198TIP3 OH2 3698 0.156 7.755 0.065 -0.0541 -0.2165 -0.2317 46198TIP3 H1 3699 0.179 7.841 0.097 2.1922 -2.0488 3.7822 46198TIP3 H2 3700 0.060 7.757 0.057 -0.0950 2.4459 0.1240 46199TIP3 OH2 3701 11.985 1.272 12.470 -0.7405 -0.0457 -0.1055 46199TIP3 H1 3702 12.065 1.286 12.520 -0.8720 -0.8526 0.3572 46199TIP3 H2 3703 12.012 1.280 12.378 0.0883 -1.2554 0.0055 46200TIP3 OH2 3704 3.281 11.330 0.589 -0.4644 -0.2098 0.2060 46200TIP3 H1 3705 3.253 11.318 0.680 -0.2419 0.2262 0.3325 46200TIP3 H2 3706 3.211 11.381 0.549 -0.6851 -0.6153 0.0590 46201TIP3 OH2 3707 4.531 4.252 10.791 -0.3450 -0.0362 -0.3786 46201TIP3 H1 3708 4.530 4.341 10.755 0.7968 -0.3329 -1.1824 46201TIP3 H2 3709 4.472 4.257 10.866 -0.4302 1.3635 -0.5001 46202TIP3 OH2 3710 3.752 4.178 10.824 -0.7780 0.2065 -0.3995 46202TIP3 H1 3711 3.683 4.130 10.870 0.7236 -2.5076 -0.7867 46202TIP3 H2 3712 3.756 4.137 10.738 0.7714 0.8656 -0.6643 46203TIP3 OH2 3713 9.772 10.214 10.557 0.0888 0.1298 0.2362 46203TIP3 H1 3714 9.693 10.263 10.581 0.7348 0.1803 2.4146 46203TIP3 H2 3715 9.745 10.122 10.558 0.1859 0.0984 1.6411 46204TIP3 OH2 3716 7.021 8.118 0.837 -0.6400 -0.0159 -0.3910 46204TIP3 H1 3717 7.027 8.096 0.744 1.0153 0.2586 -0.3838 46204TIP3 H2 3718 7.089 8.066 0.879 -0.3430 0.9904 0.4309 46205TIP3 OH2 3719 11.391 6.996 3.019 -0.5524 -0.2554 -0.0066 46205TIP3 H1 3720 11.371 6.911 2.979 0.2834 0.0260 -1.0609 46205TIP3 H2 3721 11.483 6.988 3.046 -0.5951 0.1648 0.2704 46206TIP3 OH2 3722 5.326 11.235 10.918 -0.0764 0.2709 -0.5692 46206TIP3 H1 3723 5.407 11.286 10.923 0.6414 -0.8550 -0.0691 46206TIP3 H2 3724 5.341 11.173 10.847 1.0136 -2.2779 1.6519 46207TIP3 OH2 3725 10.143 0.697 5.531 0.0733 1.0086 -0.4318 46207TIP3 H1 3726 10.120 0.770 5.589 -0.6470 0.1437 0.3960 46207TIP3 H2 3727 10.228 0.667 5.563 -0.2509 0.6330 0.0924 46208TIP3 OH2 3728 0.630 9.027 0.653 0.7574 0.4308 -0.0413 46208TIP3 H1 3729 0.586 8.942 0.649 3.8211 -1.2533 -1.3216 46208TIP3 H2 3730 0.619 9.064 0.566 1.5356 0.1940 -0.2389 46209TIP3 OH2 3731 9.753 7.679 2.912 -0.6223 0.2491 -0.2050 46209TIP3 H1 3732 9.674 7.628 2.928 0.3372 -0.7536 1.6917 46209TIP3 H2 3733 9.749 7.751 2.975 0.2748 -0.2116 0.4102 46210TIP3 OH2 3734 6.531 1.497 11.679 -0.8679 0.0823 -0.7958 46210TIP3 H1 3735 6.477 1.576 11.678 -0.2111 0.5407 -0.3555 46210TIP3 H2 3736 6.518 1.460 11.766 1.0028 1.2495 0.0517 46211TIP3 OH2 3737 4.470 10.080 13.616 -0.2499 0.2147 0.1541 46211TIP3 H1 3738 4.457 9.997 13.662 -0.4683 -0.5456 -1.2034 46211TIP3 H2 3739 4.564 10.083 13.599 -0.1140 0.6805 0.9686 46212TIP3 OH2 3740 2.254 4.228 11.530 0.1347 -0.2908 -0.7769 46212TIP3 H1 3741 2.219 4.159 11.587 0.7718 0.3961 0.4735 46212TIP3 H2 3742 2.319 4.183 11.476 -0.5013 -0.9579 -1.0029 46213TIP3 OH2 3743 8.040 4.571 0.423 -0.0877 -0.1528 -0.2141 46213TIP3 H1 3744 8.115 4.618 0.387 0.5230 0.2921 1.5385 46213TIP3 H2 3745 8.044 4.588 0.517 -0.9377 -2.2076 0.2451 46214TIP3 OH2 3746 0.487 0.148 11.551 0.2648 0.0355 -0.4057 46214TIP3 H1 3747 0.469 0.202 11.474 0.1775 -0.7568 -0.9629 46214TIP3 H2 3748 0.518 0.064 11.514 0.8869 -0.1201 0.4367 46215TIP3 OH2 3749 4.425 3.601 12.491 0.5170 -0.0654 -0.2486 46215TIP3 H1 3750 4.387 3.673 12.441 1.4169 -1.5635 -3.3845 46215TIP3 H2 3751 4.484 3.642 12.553 1.9699 1.9309 -2.7722 46216TIP3 OH2 3752 6.856 7.699 0.903 -0.5010 -0.1075 -0.4414 46216TIP3 H1 3753 6.776 7.690 0.851 -0.1830 -0.5834 -0.8570 46216TIP3 H2 3754 6.927 7.702 0.839 -0.0632 -1.1970 -0.0434 46217TIP3 OH2 3755 4.199 6.116 12.877 -0.0933 0.1239 -0.4772 46217TIP3 H1 3756 4.293 6.100 12.871 0.0415 -0.9185 2.5552 46217TIP3 H2 3757 4.183 6.129 12.971 -3.0987 -0.6151 -0.7745 46218TIP3 OH2 3758 0.686 1.789 11.658 -0.3235 -0.1182 -0.1494 46218TIP3 H1 3759 0.657 1.831 11.577 -1.5112 0.3649 0.4942 46218TIP3 H2 3760 0.643 1.703 11.657 1.3331 -0.9822 -1.0025 46219TIP3 OH2 3761 0.401 1.990 3.667 -0.5348 -0.3266 -0.1320 46219TIP3 H1 3762 0.456 1.988 3.589 0.8120 -0.8582 0.7941 46219TIP3 H2 3763 0.345 2.067 3.655 2.8067 2.4264 0.4636 46220TIP3 OH2 3764 0.971 3.818 0.309 -0.5500 -0.2410 0.7670 46220TIP3 H1 3765 1.028 3.742 0.319 1.6182 1.2587 0.5247 46220TIP3 H2 3766 0.893 3.784 0.267 1.6464 -1.8757 -2.3786 46221TIP3 OH2 3767 9.267 4.978 3.195 -0.3266 0.0812 0.4580 46221TIP3 H1 3768 9.198 5.006 3.135 -0.7413 -1.6341 0.0926 46221TIP3 H2 3769 9.346 5.024 3.164 -0.5894 -0.5399 -1.2431 46222TIP3 OH2 3770 9.726 8.261 3.266 0.2686 0.1544 -0.7124 46222TIP3 H1 3771 9.697 8.321 3.198 1.6717 -1.1261 -2.5576 46222TIP3 H2 3772 9.801 8.216 3.228 -0.8004 -2.9113 0.4278 46223TIP3 OH2 3773 6.145 2.064 1.271 -0.1703 -0.0435 0.3029 46223TIP3 H1 3774 6.094 2.051 1.351 -0.0902 -0.5982 0.2677 46223TIP3 H2 3775 6.232 2.090 1.303 0.3981 -1.9890 0.4903 46224TIP3 OH2 3776 9.093 0.684 11.481 0.0163 -0.2026 -0.3380 46224TIP3 H1 3777 9.175 0.665 11.435 0.0247 0.7601 -0.7375 46224TIP3 H2 3778 9.031 0.706 11.412 -0.4544 -0.4560 -0.0024 46225TIP3 OH2 3779 0.428 1.898 13.255 0.2890 -0.3915 -0.1557 46225TIP3 H1 3780 0.495 1.890 13.187 -0.0248 -0.6185 -0.4431 46225TIP3 H2 3781 0.410 1.992 13.260 0.9573 -0.2764 0.2520 46226TIP3 OH2 3782 1.094 6.170 3.035 0.5025 -0.5626 0.1492 46226TIP3 H1 3783 1.038 6.094 3.049 -1.6293 1.0225 0.8414 46226TIP3 H2 3784 1.055 6.215 2.960 0.4550 0.8762 0.9837 46227TIP3 OH2 3785 9.219 4.303 0.568 0.2323 0.2765 0.1709 46227TIP3 H1 3786 9.133 4.292 0.608 0.4873 -0.6358 0.4950 46227TIP3 H2 3787 9.242 4.395 0.585 -0.9152 0.6939 -0.4366 46228TIP3 OH2 3788 6.128 2.750 11.938 -0.0338 -0.1511 0.1931 46228TIP3 H1 3789 6.090 2.764 12.024 2.3584 2.6652 0.9908 46228TIP3 H2 3790 6.064 2.785 11.877 -1.4722 -1.5804 0.8260 46229TIP3 OH2 3791 1.013 8.667 4.114 -0.3667 -0.3520 0.1358 46229TIP3 H1 3792 1.103 8.637 4.103 0.1782 1.5420 -1.1064 46229TIP3 H2 3793 0.960 8.591 4.091 0.8744 -1.6127 1.2147 46230TIP3 OH2 3794 0.898 4.103 0.356 0.3776 0.2156 -0.1211 46230TIP3 H1 3795 0.886 4.137 0.267 -1.1303 -1.7608 -0.7456 46230TIP3 H2 3796 0.926 4.012 0.344 -2.5657 -1.0133 1.2975 46231TIP3 OH2 3797 9.482 3.992 11.680 0.0203 -0.4429 0.1688 46231TIP3 H1 3798 9.472 3.973 11.586 1.4448 -0.7369 0.0567 46231TIP3 H2 3799 9.521 4.079 11.682 -0.0727 -0.4104 0.4924 46232TIP3 OH2 3800 6.812 12.242 2.029 0.3329 -0.0073 0.4879 46232TIP3 H1 3801 6.722 12.258 2.003 0.4874 -2.8852 -2.5454 46232TIP3 H2 3802 6.805 12.201 2.116 -1.3411 -0.4939 0.1608 46233TIP3 OH2 3803 5.097 3.047 11.681 0.1471 0.1226 -0.1448 46233TIP3 H1 3804 5.029 3.104 11.718 -0.5886 -2.2012 2.3947 46233TIP3 H2 3805 5.060 3.018 11.598 -1.1443 0.3821 0.3134 46234TIP3 OH2 3806 6.688 3.512 11.715 -0.1196 0.7285 -0.2577 46234TIP3 H1 3807 6.617 3.529 11.777 0.0968 0.5395 0.0436 46234TIP3 H2 3808 6.768 3.536 11.761 0.0836 0.1047 -0.2771 46235TIP3 OH2 3809 11.192 2.192 11.322 -0.3514 -0.4039 0.2154 46235TIP3 H1 3810 11.209 2.285 11.304 -0.4454 -0.7253 -1.7191 46235TIP3 H2 3811 11.113 2.193 11.376 -1.1251 0.6138 -0.8801 46236TIP3 OH2 3812 2.560 10.984 4.749 -0.0324 0.2985 -0.2325 46236TIP3 H1 3813 2.581 10.952 4.661 0.8141 -0.8532 0.3619 46236TIP3 H2 3814 2.545 10.905 4.801 0.5347 0.9134 0.9118 46237TIP3 OH2 3815 4.907 10.236 9.169 0.3727 -0.1406 0.3549 46237TIP3 H1 3816 4.976 10.302 9.155 -1.2316 1.1004 -2.7314 46237TIP3 H2 3817 4.890 10.201 9.081 -2.9245 -0.3378 0.9648 46238TIP3 OH2 3818 11.926 6.771 9.382 0.9230 -0.0858 0.3320 46238TIP3 H1 3819 11.888 6.695 9.338 0.5176 0.4489 -0.2582 46238TIP3 H2 3820 11.855 6.836 9.383 1.5644 0.6347 -0.0596 46239TIP3 OH2 3821 7.714 11.256 10.435 0.3703 -0.3254 -0.3163 46239TIP3 H1 3822 7.687 11.191 10.371 -0.0965 -0.2705 -0.1816 46239TIP3 H2 3823 7.751 11.327 10.382 -0.4910 -0.0497 -0.5734 46240TIP3 OH2 3824 11.125 5.663 10.311 -0.1366 0.1314 0.1202 46240TIP3 H1 3825 11.192 5.720 10.347 -0.3062 0.8274 -0.6268 46240TIP3 H2 3826 11.145 5.659 10.217 -0.2241 -0.9141 0.1380 46241TIP3 OH2 3827 6.750 2.654 1.955 0.1802 0.3210 -0.0310 46241TIP3 H1 3828 6.757 2.687 2.045 -0.2948 0.6072 -0.0959 46241TIP3 H2 3829 6.812 2.708 1.906 -1.3129 1.8600 -0.3321 46242TIP3 OH2 3830 11.645 2.743 2.136 0.3831 0.0130 -0.0436 46242TIP3 H1 3831 11.687 2.765 2.219 -1.2210 0.6626 0.6381 46242TIP3 H2 3832 11.707 2.773 2.069 1.3246 0.2424 0.9019 46243TIP3 OH2 3833 5.808 4.717 9.370 0.3450 0.0587 0.3718 46243TIP3 H1 3834 5.828 4.679 9.285 0.1367 0.8466 -0.0397 46243TIP3 H2 3835 5.798 4.642 9.428 -0.8645 -0.5474 -0.5876 46244TIP3 OH2 3836 2.354 7.799 0.272 -0.0937 0.1318 0.1266 46244TIP3 H1 3837 2.433 7.810 0.324 0.7003 -2.4338 -0.3724 46244TIP3 H2 3838 2.386 7.787 0.182 -1.1797 0.6662 -0.3564 46245TIP3 OH2 3839 2.767 2.843 0.989 0.0796 -0.3957 0.0121 46245TIP3 H1 3840 2.799 2.804 0.908 -0.4233 -0.1539 -0.3066 46245TIP3 H2 3841 2.789 2.779 1.057 -0.3445 -1.0346 -0.4423 46246TIP3 OH2 3842 0.408 9.470 4.406 -0.7625 0.1519 -0.3887 46246TIP3 H1 3843 0.445 9.504 4.488 0.3489 -1.6212 -0.0866 46246TIP3 H2 3844 0.469 9.498 4.339 -0.7791 0.2252 -0.3725 46247TIP3 OH2 3845 1.775 9.160 13.055 -0.4036 0.0025 0.0598 46247TIP3 H1 3846 1.855 9.107 13.049 -0.2127 0.3179 -0.2509 46247TIP3 H2 3847 1.742 9.162 12.965 0.9201 2.4293 -0.4479 46248TIP3 OH2 3848 10.401 9.364 2.400 0.6402 -0.9133 -0.0507 46248TIP3 H1 3849 10.459 9.428 2.442 0.2045 0.4397 -1.4211 46248TIP3 H2 3850 10.357 9.320 2.472 -0.0267 1.2618 0.9474 46249TIP3 OH2 3851 2.373 4.046 0.529 0.3029 0.2145 -0.4420 46249TIP3 H1 3852 2.387 4.016 0.439 0.6231 -1.5775 0.1817 46249TIP3 H2 3853 2.321 4.127 0.519 -1.9172 -1.2873 -2.1539 46250TIP3 OH2 3854 6.064 10.227 12.345 -0.9935 -0.1275 -0.1993 46250TIP3 H1 3855 6.148 10.240 12.390 -1.0598 -3.1272 1.0179 46250TIP3 H2 3856 6.079 10.152 12.287 -2.5933 -0.1308 -0.6534 46251TIP3 OH2 3857 0.441 7.791 3.756 -0.3558 0.1917 -0.3568 46251TIP3 H1 3858 0.396 7.709 3.735 -2.0642 0.7800 0.8396 46251TIP3 H2 3859 0.460 7.830 3.670 0.0952 -1.2213 -0.9318 46252TIP3 OH2 3860 2.120 2.386 12.428 -0.7009 0.6680 0.1424 46252TIP3 H1 3861 2.114 2.416 12.519 -1.8893 -1.9796 1.0496 46252TIP3 H2 3862 2.036 2.412 12.389 -0.4504 1.2471 -0.0150 46253TIP3 OH2 3863 2.761 10.295 0.501 0.8216 -0.0110 -0.7350 46253TIP3 H1 3864 2.699 10.238 0.545 0.5791 -0.8065 -2.0817 46253TIP3 H2 3865 2.819 10.325 0.572 -0.8640 0.5127 0.4990 46254TIP3 OH2 3866 0.479 11.461 13.569 0.3576 0.1541 -0.1634 46254TIP3 H1 3867 0.562 11.417 13.549 -0.0167 -0.3950 -0.5570 46254TIP3 H2 3868 0.468 11.449 13.663 0.3049 -0.5234 -0.2510 46255TIP3 OH2 3869 2.791 11.675 10.688 0.3107 -0.5401 0.1004 46255TIP3 H1 3870 2.803 11.683 10.593 0.9846 -0.1516 0.2090 46255TIP3 H2 3871 2.866 11.623 10.717 -0.7501 -2.0899 0.2264 46256TIP3 OH2 3872 2.803 4.780 1.315 -0.5819 0.0056 -0.4047 46256TIP3 H1 3873 2.757 4.776 1.399 -1.6174 0.4508 -0.9388 46256TIP3 H2 3874 2.745 4.830 1.258 -0.9253 -2.0962 -2.0378 46257TIP3 OH2 3875 4.008 11.111 2.607 0.2063 0.1930 -0.0669 46257TIP3 H1 3876 3.921 11.079 2.584 -0.0293 -0.1167 1.1790 46257TIP3 H2 3877 4.004 11.206 2.591 0.2173 -0.0520 -1.6845 46258TIP3 OH2 3878 7.669 10.007 8.755 0.1665 -0.1622 -0.5530 46258TIP3 H1 3879 7.739 10.039 8.813 0.0463 1.2874 -1.1558 46258TIP3 H2 3880 7.641 10.085 8.707 -0.9779 -0.9859 -1.2615 46259TIP3 OH2 3881 10.916 6.282 11.348 0.7802 0.0944 -0.2431 46259TIP3 H1 3882 10.943 6.203 11.395 2.7839 0.9009 0.0697 46259TIP3 H2 3883 10.822 6.289 11.365 0.3698 -2.6479 -0.9783 46260TIP3 OH2 3884 4.076 7.698 11.203 -0.1537 0.3775 0.4607 46260TIP3 H1 3885 4.042 7.661 11.122 -0.6349 -0.6259 1.0981 46260TIP3 H2 3886 4.160 7.653 11.218 0.1771 0.9175 0.2739 46261TIP3 OH2 3887 10.530 1.319 5.275 0.2436 0.2486 0.1961 46261TIP3 H1 3888 10.591 1.272 5.332 0.4267 -2.4117 -1.9473 46261TIP3 H2 3889 10.585 1.350 5.202 -0.3088 1.6876 0.3648 46262TIP3 OH2 3890 5.354 9.713 5.169 -0.3044 -0.2407 0.2722 46262TIP3 H1 3891 5.288 9.712 5.238 -0.0210 -2.0086 0.5662 46262TIP3 H2 3892 5.419 9.648 5.197 1.4271 1.2274 -0.1448 46263TIP3 OH2 3893 10.459 7.015 3.446 -0.4509 0.2996 0.0417 46263TIP3 H1 3894 10.500 7.033 3.530 -0.9485 3.4368 -0.2820 46263TIP3 H2 3895 10.529 6.978 3.392 1.0512 2.1853 0.5920 46264TIP3 OH2 3896 5.495 11.296 4.881 0.4986 -0.3662 -0.3952 46264TIP3 H1 3897 5.416 11.278 4.830 0.6651 -1.7643 -0.1831 46264TIP3 H2 3898 5.469 11.367 4.940 -0.9076 -1.4309 0.3244 46265TIP3 OH2 3899 7.071 10.001 13.933 0.0825 0.8153 -0.1709 46265TIP3 H1 3900 7.080 10.083 13.884 2.3606 1.1365 0.6122 46265TIP3 H2 3901 7.027 10.027 14.014 -0.1779 1.0501 -0.3849 46266TIP3 OH2 3902 3.688 6.999 0.919 0.2780 -0.2218 -0.3155 46266TIP3 H1 3903 3.728 7.044 0.994 -1.0287 0.5575 -0.0550 46266TIP3 H2 3904 3.761 6.986 0.858 1.5369 -1.6076 1.3961 46267TIP3 OH2 3905 11.898 8.089 5.043 0.3582 0.1369 -0.3292 46267TIP3 H1 3906 11.815 8.098 4.994 -0.4798 -1.8388 0.5926 46267TIP3 H2 3907 11.890 8.151 5.115 -0.1934 0.1947 -0.4291 46268TIP3 OH2 3908 7.101 1.941 2.061 -0.1209 -0.5004 0.0451 46268TIP3 H1 3909 7.109 1.889 1.981 0.1228 -0.4113 0.0099 46268TIP3 H2 3910 7.146 2.023 2.041 -0.8959 -0.0939 -0.0552 46269TIP3 OH2 3911 5.636 5.031 10.201 0.1121 0.0676 1.2060 46269TIP3 H1 3912 5.648 5.117 10.240 -0.9751 1.4337 -1.1978 46269TIP3 H2 3913 5.549 5.036 10.159 0.6703 -1.6224 -0.2959 46270TIP3 OH2 3914 3.797 5.468 10.872 -0.0148 -0.0974 -0.0023 46270TIP3 H1 3915 3.780 5.381 10.907 0.1322 -1.4102 -2.9543 46270TIP3 H2 3916 3.715 5.495 10.831 0.2039 0.7898 0.1109 46271TIP3 OH2 3917 3.002 5.109 11.625 -0.7039 -0.4244 -0.1165 46271TIP3 H1 3918 3.001 5.089 11.719 -0.9214 -0.0471 -0.0370 46271TIP3 H2 3919 3.091 5.141 11.608 -0.4791 -1.0528 -0.1634 46272TIP3 OH2 3920 5.677 6.666 11.453 -0.3395 0.3368 -0.4981 46272TIP3 H1 3921 5.672 6.633 11.364 -1.0692 -0.0296 -0.3314 46272TIP3 H2 3922 5.696 6.589 11.506 -0.1090 0.5202 -0.3076 46273TIP3 OH2 3923 4.521 9.381 4.899 0.2675 0.3070 -0.4196 46273TIP3 H1 3924 4.504 9.360 4.807 -0.6175 -1.7882 0.1699 46273TIP3 H2 3925 4.561 9.302 4.935 2.1175 1.6582 0.6589 46274TIP3 OH2 3926 8.663 0.621 2.831 -0.4076 0.0293 -0.1886 46274TIP3 H1 3927 8.681 0.540 2.879 2.1434 -0.5244 -1.8805 46274TIP3 H2 3928 8.738 0.677 2.852 -0.5273 0.7105 -1.5400 46275TIP3 OH2 3929 8.345 5.313 9.124 -0.3338 -0.2828 -0.2926 46275TIP3 H1 3930 8.323 5.257 9.198 -1.3712 -0.5743 -0.8100 46275TIP3 H2 3931 8.441 5.309 9.118 -0.2410 -0.2631 1.0159 46276TIP3 OH2 3932 7.024 10.951 12.489 -0.0560 -0.6190 -0.0703 46276TIP3 H1 3933 6.989 10.866 12.515 -0.0931 -0.0476 1.9254 46276TIP3 H2 3934 7.027 10.948 12.394 0.6532 -3.1275 -0.0209 46277TIP3 OH2 3935 11.365 11.854 1.556 0.0204 0.2571 -0.3178 46277TIP3 H1 3936 11.294 11.887 1.611 -0.4752 -0.5963 -0.4200 46277TIP3 H2 3937 11.353 11.759 1.557 3.1622 -0.2705 2.4536 46278TIP3 OH2 3938 7.887 3.374 2.831 0.3141 0.0690 0.5154 46278TIP3 H1 3939 7.952 3.434 2.794 -1.6121 0.8802 -1.8204 46278TIP3 H2 3940 7.874 3.308 2.763 -1.8985 0.4414 0.5095 46279TIP3 OH2 3941 9.574 2.158 0.074 0.1773 0.2182 0.7279 46279TIP3 H1 3942 9.568 2.067 0.043 -1.3214 -0.0237 1.6157 46279TIP3 H2 3943 9.488 2.195 0.054 0.6213 1.3046 0.8026 46280TIP3 OH2 3944 9.018 2.510 3.311 -0.4022 0.1456 -0.1435 46280TIP3 H1 3945 8.994 2.538 3.400 1.2414 1.2415 -0.0018 46280TIP3 H2 3946 9.103 2.468 3.322 1.0851 2.5665 -1.4646 46281TIP3 OH2 3947 10.147 8.874 2.280 0.0652 -0.1504 -0.4370 46281TIP3 H1 3948 10.119 8.883 2.371 -3.5619 -1.5264 -1.2260 46281TIP3 H2 3949 10.147 8.963 2.246 -2.4696 0.1277 0.0423 46282TIP3 OH2 3950 7.144 8.172 0.581 -0.2471 -0.2326 0.5329 46282TIP3 H1 3951 7.076 8.194 0.517 0.2897 -2.3694 -0.8890 46282TIP3 H2 3952 7.221 8.222 0.553 0.1524 -1.5810 -0.9418 46283TIP3 OH2 3953 6.533 10.027 12.409 0.2116 0.3998 0.4960 46283TIP3 H1 3954 6.549 10.043 12.502 0.1969 0.3110 0.5145 46283TIP3 H2 3955 6.512 10.113 12.373 0.7173 0.5191 0.4727 46284TIP3 OH2 3956 9.013 3.813 10.963 0.1156 0.1386 -0.2630 46284TIP3 H1 3957 8.922 3.819 10.937 0.0673 1.3381 0.1464 46284TIP3 H2 3958 9.024 3.721 10.989 -1.1864 0.1568 0.4489 46285TIP3 OH2 3959 11.993 6.973 12.663 -0.0728 0.3982 -0.1784 46285TIP3 H1 3960 11.958 7.040 12.604 -0.5827 -0.0488 -0.3866 46285TIP3 H2 3961 12.015 6.900 12.605 0.9294 0.5480 -0.0180 46286TIP3 OH2 3962 9.674 9.348 2.876 -0.5292 0.2302 -0.1066 46286TIP3 H1 3963 9.667 9.322 2.784 -1.6353 2.2716 -0.6447 46286TIP3 H2 3964 9.750 9.299 2.909 0.7854 0.5562 -2.4810 46287TIP3 OH2 3965 1.121 1.704 2.472 0.1042 -0.4929 -0.4298 46287TIP3 H1 3966 1.176 1.665 2.405 -1.1716 -0.6901 -1.3933 46287TIP3 H2 3967 1.152 1.795 2.478 0.4888 -0.5799 -1.0196 46288TIP3 OH2 3968 6.880 5.660 3.359 -0.2840 0.2100 0.1767 46288TIP3 H1 3969 6.863 5.726 3.426 0.3399 -0.4969 1.0528 46288TIP3 H2 3970 6.941 5.599 3.400 -0.6890 -0.8122 -0.6800 46289TIP3 OH2 3971 1.073 7.739 14.156 -0.3257 0.0761 0.0396 46289TIP3 H1 3972 1.143 7.788 14.113 -0.3502 1.1756 1.1508 46289TIP3 H2 3973 0.993 7.783 14.128 -0.4455 -0.1105 0.0880 46290TIP3 OH2 3974 11.744 2.828 3.071 -0.0937 -0.4656 0.1567 46290TIP3 H1 3975 11.651 2.803 3.076 -0.4396 0.1237 -2.2228 46290TIP3 H2 3976 11.788 2.748 3.041 -0.0779 -0.3173 -0.2203 46291TIP3 OH2 3977 6.563 11.111 0.501 -0.9218 0.2339 0.0883 46291TIP3 H1 3978 6.562 11.016 0.511 -2.4675 0.3557 1.4879 46291TIP3 H2 3979 6.656 11.135 0.509 -0.6762 -1.0094 1.3387 46292TIP3 OH2 3980 12.174 3.658 12.726 0.0208 0.8388 0.5078 46292TIP3 H1 3981 12.213 3.674 12.812 -0.6648 1.4023 0.7212 46292TIP3 H2 3982 12.243 3.612 12.677 -0.0083 -0.6032 1.7426 46293TIP3 OH2 3983 1.349 6.940 4.615 0.3395 -0.6603 0.2058 46293TIP3 H1 3984 1.285 7.009 4.636 1.4903 1.2116 -1.9581 46293TIP3 H2 3985 1.326 6.868 4.673 -1.5119 1.2073 1.9687 46294TIP3 OH2 3986 3.612 5.371 0.020 -0.6837 -0.1761 0.3181 46294TIP3 H1 3987 3.630 5.465 0.029 -0.1937 -0.2599 0.2571 46294TIP3 H2 3988 3.537 5.355 0.078 -1.1280 0.3562 -0.1029 46295TIP3 OH2 3989 8.990 11.045 3.898 -0.4577 -0.3161 -0.0792 46295TIP3 H1 3990 9.081 11.062 3.873 -0.3043 -1.0387 -0.0215 46295TIP3 H2 3991 8.992 11.036 3.993 0.1729 -4.5090 -0.3248 46296TIP3 OH2 3992 1.110 0.498 10.362 0.2234 0.0309 -0.8086 46296TIP3 H1 3993 1.132 0.417 10.315 1.5524 0.3898 -0.8337 46296TIP3 H2 3994 1.157 0.567 10.315 0.1755 0.6327 0.0115 46297TIP3 OH2 3995 0.687 10.178 1.568 -0.0706 0.0432 -0.5402 46297TIP3 H1 3996 0.694 10.112 1.499 0.9126 0.4134 -0.8070 46297TIP3 H2 3997 0.772 10.175 1.612 -0.5707 0.0538 0.4363 46298TIP3 OH2 3998 4.006 11.892 10.048 0.1626 0.3185 -0.5077 46298TIP3 H1 3999 3.936 11.902 9.984 -1.0258 2.4031 0.9964 46298TIP3 H2 4000 3.964 11.843 10.120 0.7910 0.0353 -0.3291 46299TIP3 OH2 4001 0.307 3.318 12.114 0.0247 0.3369 -0.2530 46299TIP3 H1 4002 0.344 3.391 12.163 1.5951 -0.4206 -0.2711 46299TIP3 H2 4003 0.377 3.254 12.108 -1.4812 -1.4510 0.2548 46300TIP3 OH2 4004 8.767 6.897 1.652 0.8868 0.4099 0.0826 46300TIP3 H1 4005 8.727 6.982 1.632 -3.0941 -1.2684 -0.2319 46300TIP3 H2 4006 8.782 6.857 1.566 -1.0169 -0.6151 0.1637 46301TIP3 OH2 4007 7.913 8.596 12.266 -0.3502 -0.0702 -0.9150 46301TIP3 H1 4008 7.889 8.682 12.233 -0.7038 0.7034 1.2234 46301TIP3 H2 4009 7.832 8.545 12.261 -0.3162 -0.0754 -1.5177 46302TIP3 OH2 4010 1.769 6.075 13.426 -0.7176 -0.4349 -0.4678 46302TIP3 H1 4011 1.735 6.164 13.418 -0.9497 -0.0237 3.2506 46302TIP3 H2 4012 1.692 6.021 13.439 -0.5657 -1.2774 -2.5678 46303TIP3 OH2 4013 1.148 5.211 12.680 0.2904 -0.0639 0.1397 46303TIP3 H1 4014 1.212 5.151 12.644 -0.7838 -1.3460 0.2807 46303TIP3 H2 4015 1.138 5.279 12.613 -0.9388 -1.8649 -1.6118 46304TIP3 OH2 4016 4.805 10.845 9.456 0.0187 0.0417 -0.1973 46304TIP3 H1 4017 4.836 10.845 9.366 0.9478 0.4913 0.1080 46304TIP3 H2 4018 4.818 10.935 9.485 -2.7611 0.6009 -0.4318 46305TIP3 OH2 4019 1.303 7.467 11.925 -0.5735 -0.3134 -0.4690 46305TIP3 H1 4020 1.258 7.465 11.841 -0.6416 -0.6776 -0.4262 46305TIP3 H2 4021 1.233 7.467 11.990 -0.5295 -1.5060 -0.3887 46306TIP3 OH2 4022 1.788 8.868 1.244 -0.6251 -0.6061 -0.3971 46306TIP3 H1 4023 1.879 8.846 1.266 -0.8115 -0.5854 0.4221 46306TIP3 H2 4024 1.736 8.796 1.279 -1.0842 0.2703 0.8275 46307TIP3 OH2 4025 4.582 5.610 4.291 -0.4077 0.3359 -0.0106 46307TIP3 H1 4026 4.637 5.673 4.336 -1.2730 2.5995 -1.9061 46307TIP3 H2 4027 4.496 5.618 4.333 -0.6796 0.9072 -0.6622 46308TIP3 OH2 4028 1.340 7.242 9.824 0.5289 0.1774 0.4361 46308TIP3 H1 4029 1.248 7.260 9.844 0.4725 1.3641 -0.7205 46308TIP3 H2 4030 1.381 7.229 9.909 -0.5817 0.3004 1.0077 46309TIP3 OH2 4031 7.180 1.326 1.071 0.2678 0.6730 -0.7476 46309TIP3 H1 4032 7.094 1.367 1.073 0.9539 2.1492 0.0674 46309TIP3 H2 4033 7.161 1.232 1.074 -1.3137 0.9477 2.5034 46310TIP3 OH2 4034 2.611 1.181 1.477 0.5913 0.1469 -0.4346 46310TIP3 H1 4035 2.516 1.172 1.485 0.1555 3.0642 -1.0479 46310TIP3 H2 4036 2.633 1.132 1.399 -1.1496 2.5734 -2.6409 46311TIP3 OH2 4037 6.486 1.301 13.656 0.3199 -0.1081 -0.0441 46311TIP3 H1 4038 6.413 1.326 13.713 0.6413 0.4568 0.1329 46311TIP3 H2 4039 6.465 1.340 13.571 0.5263 0.2598 0.0705 46312TIP3 OH2 4040 4.950 8.572 12.720 -0.2884 0.4341 -0.8141 46312TIP3 H1 4041 4.894 8.519 12.777 1.2671 1.9807 2.3702 46312TIP3 H2 4042 5.002 8.508 12.671 -1.1044 -0.9693 0.0931 46313TIP3 OH2 4043 5.077 4.589 0.905 0.5462 -0.2143 -0.1520 46313TIP3 H1 4044 5.153 4.553 0.860 1.4029 -2.8530 2.9699 46313TIP3 H2 4045 5.114 4.649 0.970 -0.0801 -0.7167 0.6968 46314TIP3 OH2 4046 8.969 2.299 1.816 -0.4094 -0.2893 0.0901 46314TIP3 H1 4047 9.022 2.240 1.762 1.0065 1.8629 -0.9838 46314TIP3 H2 4048 9.016 2.303 1.899 -0.0197 -0.0294 -0.1359 46315TIP3 OH2 4049 1.724 1.362 4.551 -0.6268 0.3976 0.3901 46315TIP3 H1 4050 1.667 1.378 4.627 0.1667 0.5052 0.9777 46315TIP3 H2 4051 1.768 1.445 4.535 0.7662 -0.1597 1.1439 46316TIP3 OH2 4052 8.849 2.679 8.974 -0.6465 -0.4618 0.1014 46316TIP3 H1 4053 8.766 2.714 9.006 -0.9297 0.1333 -1.2025 46316TIP3 H2 4054 8.916 2.719 9.030 -1.1310 0.3597 0.0964 46317TIP3 OH2 4055 11.570 1.453 9.762 0.3371 0.5400 -0.1962 46317TIP3 H1 4056 11.615 1.462 9.846 0.4055 0.7340 -0.2541 46317TIP3 H2 4057 11.478 1.464 9.783 0.0304 -2.2870 0.3326 46318TIP3 OH2 4058 0.436 3.056 4.200 0.1366 0.3378 0.0397 46318TIP3 H1 4059 0.396 3.075 4.115 0.2391 -0.7063 -0.2652 46318TIP3 H2 4060 0.419 2.962 4.213 0.3528 0.4292 1.0532 46319TIP3 OH2 4061 9.432 2.140 3.482 -0.0520 0.3015 0.1354 46319TIP3 H1 4062 9.471 2.098 3.558 1.0313 -1.2492 -1.2037 46319TIP3 H2 4063 9.504 2.149 3.420 -1.1167 0.4831 -1.1319 46320TIP3 OH2 4064 10.709 11.545 9.528 -0.1953 0.0852 -0.1273 46320TIP3 H1 4065 10.707 11.469 9.587 0.0997 0.9904 1.0872 46320TIP3 H2 4066 10.618 11.572 9.521 -0.5205 -1.2264 -1.7625 46321TIP3 OH2 4067 2.498 8.907 3.084 0.2137 -0.7248 0.1360 46321TIP3 H1 4068 2.440 8.871 3.017 -0.3545 -0.0464 0.2447 46321TIP3 H2 4069 2.504 8.838 3.150 0.2611 -1.1482 -0.3105 46322TIP3 OH2 4070 11.963 5.750 2.829 -0.3020 0.2451 -0.3344 46322TIP3 H1 4071 11.869 5.736 2.836 -0.2501 0.5789 1.3671 46322TIP3 H2 4072 11.977 5.777 2.738 -1.9257 0.8115 -0.4393 46323TIP3 OH2 4073 5.439 7.048 1.712 0.2197 0.5787 -0.6360 46323TIP3 H1 4074 5.462 7.124 1.658 0.6462 0.4186 -0.6850 46323TIP3 H2 4075 5.356 7.072 1.753 0.3413 1.0679 -0.6656 46324TIP3 OH2 4076 9.528 9.685 10.772 0.2662 0.1257 -0.1444 46324TIP3 H1 4077 9.535 9.624 10.846 0.1370 -0.8811 -0.9474 46324TIP3 H2 4078 9.612 9.677 10.727 -0.3646 -0.7218 -1.2058 46325TIP3 OH2 4079 2.726 7.144 11.461 0.0794 0.4736 0.4259 46325TIP3 H1 4080 2.775 7.078 11.412 -1.2147 0.4502 -0.9023 46325TIP3 H2 4081 2.720 7.110 11.550 -0.5098 -1.1709 -0.2194 46326TIP3 OH2 4082 3.176 6.035 13.081 -0.5555 0.4002 0.2613 46326TIP3 H1 4083 3.104 5.975 13.062 -0.0323 -0.3037 0.4813 46326TIP3 H2 4084 3.183 6.089 13.002 -2.0300 1.2206 0.6560 46327TIP3 OH2 4085 4.119 1.923 4.451 0.0158 -0.1462 0.1127 46327TIP3 H1 4086 4.143 2.015 4.440 -0.5752 -0.1978 -2.0879 46327TIP3 H2 4087 4.028 1.918 4.422 -0.1645 -1.3209 0.8279 46328TIP3 OH2 4088 10.371 7.216 3.286 0.2964 -0.0077 -0.3394 46328TIP3 H1 4089 10.434 7.249 3.222 1.1992 0.3570 0.7131 46328TIP3 H2 4090 10.420 7.154 3.340 -0.5170 -0.5071 -0.1566 46329TIP3 OH2 4091 7.127 2.056 12.060 0.2850 0.7091 1.0476 46329TIP3 H1 4092 7.180 2.053 12.139 1.2125 0.3580 0.4285 46329TIP3 H2 4093 7.143 1.972 12.016 -1.1515 0.3952 1.0663 46330TIP3 OH2 4094 6.110 8.452 12.175 0.1860 0.3694 0.0499 46330TIP3 H1 4095 6.078 8.542 12.179 -1.2989 -0.1485 0.7238 46330TIP3 H2 4096 6.140 8.433 12.264 2.4718 0.8313 -0.5597 46331TIP3 OH2 4097 10.409 3.989 12.544 -0.8041 -0.1759 0.3349 46331TIP3 H1 4098 10.464 4.041 12.603 -1.0924 0.5330 -0.0186 46331TIP3 H2 4099 10.458 3.907 12.533 -0.1544 0.1687 0.5873 46332TIP3 OH2 4100 7.030 0.164 3.732 -0.0810 -0.2844 -0.1312 46332TIP3 H1 4101 6.950 0.216 3.728 0.4839 0.6045 -3.2508 46332TIP3 H2 4102 7.009 0.084 3.684 0.1902 -1.1883 1.2334 46333TIP3 OH2 4103 10.542 8.438 13.225 0.0500 0.5463 0.3400 46333TIP3 H1 4104 10.594 8.387 13.163 0.0016 2.3001 -1.2319 46333TIP3 H2 4105 10.453 8.405 13.216 0.0533 0.7626 -0.5031 46334TIP3 OH2 4106 4.224 0.047 0.563 0.5624 0.3498 -0.7833 46334TIP3 H1 4107 4.280 12.258 0.622 -0.2768 1.3551 0.9536 46334TIP3 H2 4108 4.159 12.245 0.532 0.7031 -0.0751 -0.2157 46335TIP3 OH2 4109 1.921 2.220 9.617 0.1326 0.0523 0.6070 46335TIP3 H1 4110 1.950 2.142 9.663 0.8113 -0.2472 -0.2898 46335TIP3 H2 4111 1.987 2.233 9.548 -0.3364 1.0215 0.3208 46336TIP3 OH2 4112 4.364 11.208 2.698 0.2386 -0.3543 -0.5944 46336TIP3 H1 4113 4.394 11.204 2.607 1.5056 1.5937 -0.3223 46336TIP3 H2 4114 4.304 11.282 2.701 -0.8708 -1.2363 -0.0786 46337TIP3 OH2 4115 8.025 10.339 9.651 0.0713 0.2813 -0.5286 46337TIP3 H1 4116 8.039 10.268 9.588 -0.1686 0.4546 -0.7812 46337TIP3 H2 4117 8.031 10.297 9.736 -1.3642 -0.3008 -0.6848 46338TIP3 OH2 4118 10.575 1.238 2.083 -0.1140 -0.1932 -0.2677 46338TIP3 H1 4119 10.621 1.255 2.165 0.1829 -0.5034 -0.3662 46338TIP3 H2 4120 10.486 1.217 2.109 0.4027 -2.1035 0.1255 46339TIP3 OH2 4121 10.398 5.787 10.905 0.1729 -0.0804 -0.9647 46339TIP3 H1 4122 10.466 5.778 10.837 -1.6498 -0.2417 -2.8639 46339TIP3 H2 4123 10.338 5.715 10.888 -0.4887 0.0448 0.6985 46340TIP3 OH2 4124 7.017 9.019 0.737 -0.0858 0.4830 -0.8481 46340TIP3 H1 4125 6.996 8.939 0.785 2.0460 1.2906 1.6802 46340TIP3 H2 4126 6.939 9.037 0.685 -1.3081 -2.2385 -0.1171 46341TIP3 OH2 4127 3.511 11.854 14.017 -0.4040 0.8919 -0.7872 46341TIP3 H1 4128 3.432 11.823 14.061 0.8129 -0.6434 0.4242 46341TIP3 H2 4129 3.486 11.940 13.981 -2.2618 0.9635 0.5258 46342TIP3 OH2 4130 0.204 0.466 3.620 0.3914 0.1789 0.4965 46342TIP3 H1 4131 0.117 0.456 3.658 -0.4141 -0.5900 -1.4162 46342TIP3 H2 4132 0.190 0.460 3.525 2.5057 0.2547 0.1184 46343TIP3 OH2 4133 9.912 2.892 10.549 0.3496 -1.0585 -0.4261 46343TIP3 H1 4134 9.865 2.865 10.628 -1.3054 2.1821 -0.1264 46343TIP3 H2 4135 10.003 2.866 10.565 -0.0278 -0.9821 2.3681 46344TIP3 OH2 4136 7.075 4.554 10.585 -0.0239 0.0814 0.0853 46344TIP3 H1 4137 7.071 4.619 10.655 -0.8273 -0.0979 0.2130 46344TIP3 H2 4138 7.151 4.580 10.533 -0.6580 1.4524 -0.1981 46345TIP3 OH2 4139 6.580 1.696 11.021 -0.6878 -0.7500 0.3581 46345TIP3 H1 4140 6.651 1.669 11.079 -1.3618 0.7687 1.9730 46345TIP3 H2 4141 6.612 1.675 10.933 1.4145 -0.8542 1.0929 46346TIP3 OH2 4142 2.516 1.961 12.207 0.2346 -0.1581 0.4114 46346TIP3 H1 4143 2.512 2.037 12.149 0.7874 0.9529 1.7700 46346TIP3 H2 4144 2.571 1.897 12.161 1.7343 1.1956 0.2576 46347TIP3 OH2 4145 3.925 9.727 11.944 0.0641 0.3778 0.3266 46347TIP3 H1 4146 3.979 9.804 11.961 -0.2230 0.4157 1.1237 46347TIP3 H2 4147 3.984 9.665 11.901 1.0907 -0.0120 2.1808 46348TIP3 OH2 4148 11.315 11.777 11.756 -0.1287 -0.4412 0.2327 46348TIP3 H1 4149 11.357 11.823 11.829 0.8637 -1.9194 0.6381 46348TIP3 H2 4150 11.224 11.768 11.784 -0.1149 0.4238 0.5741 46349TIP3 OH2 4151 1.270 2.782 9.280 0.0344 0.2066 0.3604 46349TIP3 H1 4152 1.190 2.781 9.227 1.2093 -2.6822 -1.6222 46349TIP3 H2 4153 1.263 2.704 9.334 1.2307 0.2598 0.6096 46350TIP3 OH2 4154 11.706 11.854 12.132 -0.3535 -0.0055 0.0894 46350TIP3 H1 4155 11.765 11.868 12.058 -0.6231 0.4734 -0.0383 46350TIP3 H2 4156 11.750 11.788 12.186 0.1144 0.0665 -0.2016 46351TIP3 OH2 4157 11.721 9.324 1.465 0.2816 -0.3172 -0.0784 46351TIP3 H1 4158 11.691 9.264 1.534 4.1601 -1.1858 1.0782 46351TIP3 H2 4159 11.727 9.270 1.387 -2.0830 0.1646 -0.6660 46352TIP3 OH2 4160 6.271 6.272 14.231 -0.2983 0.1572 0.2140 46352TIP3 H1 4161 6.243 6.282 0.088 -0.0903 2.9701 0.0427 46352TIP3 H2 4162 6.209 6.210 14.193 -3.6573 2.7394 0.9995 46353TIP3 OH2 4163 4.590 12.102 11.919 0.0374 -0.0435 0.5558 46353TIP3 H1 4164 4.594 12.045 11.843 0.9565 0.2064 0.4017 46353TIP3 H2 4165 4.517 12.161 11.902 0.3479 0.1216 -0.2130 46354TIP3 OH2 4166 0.135 10.799 0.449 0.4554 0.1438 0.4312 46354TIP3 H1 4167 0.126 10.780 0.543 1.6999 0.1996 0.5717 46354TIP3 H2 4168 0.085 10.730 0.406 0.9913 -0.6774 1.1031 46355TIP3 OH2 4169 4.197 8.807 2.510 0.9907 0.0848 0.1031 46355TIP3 H1 4170 4.160 8.819 2.597 0.5760 -1.0499 0.1028 46355TIP3 H2 4171 4.169 8.719 2.484 0.9076 0.4963 -1.2793 46356TIP3 OH2 4172 0.549 5.077 4.928 -0.1022 -0.2318 0.7203 46356TIP3 H1 4173 0.625 5.132 4.908 0.7052 -0.9132 1.7956 46356TIP3 H2 4174 0.507 5.119 5.003 -0.0377 -0.5395 0.9351 46357TIP3 OH2 4175 8.948 1.313 12.990 0.8471 0.5209 0.7387 46357TIP3 H1 4176 8.863 1.308 12.945 1.7463 2.3434 -1.3778 46357TIP3 H2 4177 8.986 1.226 12.978 0.4831 0.5542 -0.9718 46358TIP3 OH2 4178 7.130 1.060 0.012 0.1373 -0.0010 -0.0174 46358TIP3 H1 4179 7.219 1.026 0.025 0.4010 0.6658 0.0267 46358TIP3 H2 4180 7.105 1.031 14.158 1.1109 1.2675 -0.7560 46359TIP3 OH2 4181 9.809 2.374 10.497 0.2899 0.5138 0.1905 46359TIP3 H1 4182 9.813 2.296 10.442 0.1942 0.2586 0.5420 46359TIP3 H2 4183 9.849 2.348 10.579 0.0488 0.7661 0.3908 46360TIP3 OH2 4184 2.485 9.672 2.925 -0.3329 0.7370 -0.0995 46360TIP3 H1 4185 2.468 9.679 2.831 -1.6191 0.7106 0.1153 46360TIP3 H2 4186 2.579 9.689 2.933 -0.3051 1.3265 -1.3263 46361TIP3 OH2 4187 9.400 0.777 3.849 0.2614 1.0923 -0.7220 46361TIP3 H1 4188 9.432 0.695 3.887 0.6910 -0.2724 -3.7019 46361TIP3 H2 4189 9.467 0.842 3.872 0.7520 0.2493 0.3246 46362TIP3 OH2 4190 1.432 9.205 10.639 0.1570 -0.0476 0.2158 46362TIP3 H1 4191 1.457 9.124 10.682 -0.0830 -0.7236 -0.8879 46362TIP3 H2 4192 1.514 9.252 10.626 0.1926 0.3957 1.8044 46363TIP3 OH2 4193 0.691 3.860 1.265 0.1315 -0.5746 -0.0496 46363TIP3 H1 4194 0.613 3.903 1.300 -0.5197 -1.7854 0.0313 46363TIP3 H2 4195 0.763 3.893 1.319 -0.5307 -0.5834 0.8507 46364TIP3 OH2 4196 5.887 8.028 11.730 -0.3651 -0.1289 -0.1836 46364TIP3 H1 4197 5.916 8.116 11.754 -1.0050 0.4264 -1.4152 46364TIP3 H2 4198 5.804 8.041 11.685 0.7341 -1.0941 -2.6556 46365TIP3 OH2 4199 10.848 10.135 0.142 -0.2549 -0.0141 0.0718 46365TIP3 H1 4200 10.805 10.151 0.226 -2.2604 -1.6208 -0.5732 46365TIP3 H2 4201 10.788 10.078 0.094 3.8735 -5.3503 0.2760 46366TIP3 OH2 4202 11.211 11.114 3.323 0.1005 -0.0767 -0.0322 46366TIP3 H1 4203 11.177 11.142 3.408 1.5912 0.0500 0.5666 46366TIP3 H2 4204 11.190 11.186 3.264 0.9038 0.8128 0.7264 46367TIP3 OH2 4205 2.836 4.573 10.759 0.2910 0.7384 0.7514 46367TIP3 H1 4206 2.809 4.604 10.845 0.6457 1.0468 0.7538 46367TIP3 H2 4207 2.881 4.648 10.720 0.7167 0.3837 0.5591 46368TIP3 OH2 4208 3.541 3.160 12.021 0.3295 -0.2023 -0.0526 46368TIP3 H1 4209 3.576 3.246 12.043 2.1514 -0.2980 -2.2518 46368TIP3 H2 4210 3.564 3.104 12.095 -4.1225 1.7506 3.3082 46369TIP3 OH2 4211 12.214 0.207 2.530 0.1158 0.1608 -0.3614 46369TIP3 H1 4212 12.119 0.196 2.536 0.2003 -0.2633 0.2714 46369TIP3 H2 4213 12.234 0.276 2.593 0.0543 1.3651 -1.6039 46370TIP3 OH2 4214 8.873 3.917 13.400 0.6153 0.3216 0.0022 46370TIP3 H1 4215 8.815 3.989 13.377 -0.2947 -1.0598 -2.3483 46370TIP3 H2 4216 8.846 3.892 13.489 -0.3427 1.6289 0.0988 46371TIP3 OH2 4217 4.249 2.612 10.230 -0.4157 -0.1607 -0.8771 46371TIP3 H1 4218 4.295 2.658 10.300 -1.6118 -0.9505 0.4906 46371TIP3 H2 4219 4.287 2.647 10.150 1.3611 0.4110 0.1526 46372TIP3 OH2 4220 10.951 8.184 10.247 -0.1576 0.1089 -0.3754 46372TIP3 H1 4221 10.992 8.197 10.332 1.5197 -0.1980 -1.1088 46372TIP3 H2 4222 10.923 8.092 10.248 -1.3415 0.4528 0.3143 46373TIP3 OH2 4223 3.742 3.652 0.749 0.0537 0.0760 0.4936 46373TIP3 H1 4224 3.689 3.724 0.715 0.1294 -0.1436 -0.1012 46373TIP3 H2 4225 3.715 3.643 0.841 0.1079 0.9153 0.5973 46374TIP3 OH2 4226 0.217 10.183 1.605 -0.0741 -0.2082 -0.4067 46374TIP3 H1 4227 0.123 10.202 1.615 0.1230 1.3156 -1.1827 46374TIP3 H2 4228 0.229 10.100 1.652 -1.5595 0.2103 0.8318 46375TIP3 OH2 4229 8.550 6.257 11.811 -0.1259 -0.0382 -0.4928 46375TIP3 H1 4230 8.518 6.329 11.865 -1.0855 -0.5169 -0.3950 46375TIP3 H2 4231 8.634 6.287 11.778 -1.2934 1.8851 -1.9381 46376TIP3 OH2 4232 2.647 0.490 3.480 0.2366 0.5355 -0.2307 46376TIP3 H1 4233 2.589 0.531 3.544 2.3033 1.6433 1.0763 46376TIP3 H2 4234 2.590 0.436 3.426 -1.9295 1.3644 1.1011 46377TIP3 OH2 4235 2.494 3.456 11.954 0.3298 0.2682 0.4748 46377TIP3 H1 4236 2.476 3.547 11.930 -1.6613 -0.3841 -0.7347 46377TIP3 H2 4237 2.407 3.418 11.971 0.7389 -2.2139 -2.1553 46378TIP3 OH2 4238 10.300 0.535 10.052 -0.6284 -0.2928 -0.4813 46378TIP3 H1 4239 10.305 0.571 10.140 -0.0320 -1.5053 0.0069 46378TIP3 H2 4240 10.386 0.497 10.037 -0.1729 1.2846 -2.2384 46379TIP3 OH2 4241 11.702 7.325 0.261 -0.1373 0.1051 -0.2056 46379TIP3 H1 4242 11.715 7.236 0.295 1.7952 0.8107 1.0935 46379TIP3 H2 4243 11.786 7.369 0.277 -1.2941 2.4099 -0.0628 46380TIP3 OH2 4244 10.168 0.697 12.780 0.3779 -0.1210 -0.1521 46380TIP3 H1 4245 10.201 0.784 12.759 0.8807 -0.1336 0.5378 46380TIP3 H2 4246 10.175 0.648 12.698 -0.2694 0.5909 -0.6379 46381TIP3 OH2 4247 10.648 7.299 1.072 -0.2561 0.2773 -0.2488 46381TIP3 H1 4248 10.670 7.390 1.049 0.2164 0.0310 -0.8036 46381TIP3 H2 4249 10.580 7.274 1.010 0.5239 -0.1588 -0.9568 46382TIP3 OH2 4250 2.543 8.748 1.202 0.1671 0.6394 -0.0485 46382TIP3 H1 4251 2.509 8.753 1.291 2.8201 -0.4610 1.1656 46382TIP3 H2 4252 2.534 8.656 1.178 -1.7422 1.1570 -1.5202 46383TIP3 OH2 4253 8.819 4.792 12.138 -0.5716 -0.0414 -0.0158 46383TIP3 H1 4254 8.844 4.774 12.048 2.4300 2.2911 0.1880 46383TIP3 H2 4255 8.855 4.879 12.156 -3.5180 0.8007 2.5981 46384TIP3 OH2 4256 12.222 3.752 1.642 0.1559 -0.8754 -0.1620 46384TIP3 H1 4257 0.031 3.698 1.678 0.4432 -0.7067 -0.4653 46384TIP3 H2 4258 12.235 3.838 1.682 -0.4229 -1.0826 0.4743 46385TIP3 OH2 4259 9.162 2.068 10.185 -0.2319 -0.1166 -0.8415 46385TIP3 H1 4260 9.119 2.069 10.271 -0.0678 1.1306 -0.7607 46385TIP3 H2 4261 9.241 2.016 10.198 -0.2606 -0.0190 -0.2599 46386TIP3 OH2 4262 6.132 10.212 0.386 -0.3175 -0.6749 -0.0132 46386TIP3 H1 4263 6.148 10.275 0.456 -1.6703 -0.6962 0.3331 46386TIP3 H2 4264 6.136 10.127 0.429 0.5500 -0.7996 -0.3057 46387TIP3 OH2 4265 0.304 5.550 3.973 0.0580 -0.6116 0.2304 46387TIP3 H1 4266 0.278 5.473 3.922 1.5603 -0.8205 -0.2903 46387TIP3 H2 4267 0.290 5.624 3.913 -0.5172 -0.5844 0.4001 46388TIP3 OH2 4268 11.271 9.448 1.082 0.2252 -0.0473 -0.0309 46388TIP3 H1 4269 11.324 9.385 1.131 1.1067 0.7996 0.1311 46388TIP3 H2 4270 11.181 9.415 1.091 0.5298 -0.6763 0.9813 46389TIP3 OH2 4271 1.007 2.270 3.965 -0.3786 -0.4013 -0.2407 46389TIP3 H1 4272 0.977 2.306 3.881 -0.7856 0.8823 0.4226 46389TIP3 H2 4273 1.102 2.282 3.963 -0.5966 2.1731 0.5334 46390TIP3 OH2 4274 2.137 11.908 12.254 0.1961 -0.1469 0.0564 46390TIP3 H1 4275 2.099 11.835 12.303 0.7600 0.4016 1.3703 46390TIP3 H2 4276 2.227 11.915 12.287 -0.7216 3.1208 2.4093 46391TIP3 OH2 4277 2.905 9.329 4.815 0.5957 0.2525 0.0488 46391TIP3 H1 4278 2.972 9.262 4.798 0.8462 0.4795 0.1340 46391TIP3 H2 4279 2.949 9.412 4.795 0.8151 0.5083 1.5067 46392TIP3 OH2 4280 6.693 1.404 2.168 -0.5886 0.5074 -0.2762 46392TIP3 H1 4281 6.680 1.498 2.158 -1.8326 0.5088 1.0197 46392TIP3 H2 4282 6.748 1.396 2.246 -1.3832 0.1488 0.2624 46393TIP3 OH2 4283 12.257 10.590 12.143 0.7419 0.0297 0.3207 46393TIP3 H1 4284 12.256 10.607 12.049 0.1455 0.1322 0.3437 46393TIP3 H2 4285 12.179 10.537 12.159 -0.1352 1.4856 1.0375 46394TIP3 OH2 4286 2.735 12.143 13.924 -0.0593 0.2542 -0.1043 46394TIP3 H1 4287 2.739 12.173 13.833 0.8150 0.6840 0.0647 46394TIP3 H2 4288 2.819 12.169 13.962 -0.0855 -0.6388 0.6097 46395TIP3 OH2 4289 4.152 11.923 11.126 0.1667 0.0324 -0.8553 46395TIP3 H1 4290 4.115 11.859 11.187 -2.9990 2.6413 0.2475 46395TIP3 H2 4291 4.156 11.877 11.043 -0.5893 -2.0289 0.1768 46396TIP3 OH2 4292 9.420 7.481 12.947 -0.0828 0.2467 0.1030 46396TIP3 H1 4293 9.340 7.437 12.919 0.1625 0.9491 -1.9288 46396TIP3 H2 4294 9.404 7.574 12.930 1.4189 0.3240 -1.1786 46397TIP3 OH2 4295 3.750 9.855 3.692 0.1255 -0.1643 -0.0708 46397TIP3 H1 4296 3.728 9.947 3.708 2.5673 0.4473 0.2927 46397TIP3 H2 4297 3.728 9.840 3.600 -1.5181 0.3506 0.2026 46398TIP3 OH2 4298 9.406 6.606 10.870 -0.1419 -0.2720 0.1771 46398TIP3 H1 4299 9.472 6.647 10.814 -1.2612 0.0843 -0.9300 46398TIP3 H2 4300 9.361 6.679 10.911 1.8172 -0.5073 3.0893 46399TIP3 OH2 4301 10.149 8.840 9.339 -0.4563 -0.5268 0.3128 46399TIP3 H1 4302 10.192 8.802 9.415 1.3192 0.8325 0.0550 46399TIP3 H2 4303 10.146 8.934 9.356 -0.6865 -0.2721 -0.9803 46400TIP3 OH2 4304 10.932 10.936 11.399 0.0527 0.2491 0.2212 46400TIP3 H1 4305 10.839 10.920 11.417 -0.3478 2.3319 0.2967 46400TIP3 H2 4306 10.936 10.954 11.305 0.8537 -2.4421 -0.3401 46401TIP3 OH2 4307 1.704 5.258 0.833 0.3717 -0.4658 0.4409 46401TIP3 H1 4308 1.751 5.342 0.838 0.8945 -0.7594 0.4978 46401TIP3 H2 4309 1.746 5.204 0.900 -1.6120 0.0290 2.1839 46402TIP3 OH2 4310 0.715 5.537 11.947 -0.3012 0.3669 -0.1366 46402TIP3 H1 4311 0.708 5.526 12.042 2.3452 -0.8336 -0.0118 46402TIP3 H2 4312 0.666 5.617 11.929 -2.4579 -0.3678 1.9431 46403TIP3 OH2 4313 7.419 3.897 2.304 0.0708 0.3360 -0.5693 46403TIP3 H1 4314 7.331 3.863 2.289 -0.1515 1.0933 -1.0067 46403TIP3 H2 4315 7.411 3.991 2.288 0.4524 0.7692 1.5280 46404TIP3 OH2 4316 0.285 11.095 0.574 -0.0707 0.2600 0.1140 46404TIP3 H1 4317 0.363 11.151 0.570 0.2489 -0.1612 -3.8430 46404TIP3 H2 4318 0.215 11.154 0.603 1.3825 0.9620 2.4870 46405TIP3 OH2 4319 11.522 4.169 13.927 -0.0768 0.8902 0.9360 46405TIP3 H1 4320 11.435 4.193 13.894 -0.4541 1.2173 2.0914 46405TIP3 H2 4321 11.575 4.156 13.849 -0.9900 1.3584 0.2155 46406TIP3 OH2 4322 10.639 0.732 1.967 -0.7101 -0.5265 0.0421 46406TIP3 H1 4323 10.564 0.750 2.025 0.1281 0.5782 0.8155 46406TIP3 H2 4324 10.607 0.753 1.879 -1.4966 -0.6552 0.2908 46407TIP3 OH2 4325 11.383 10.409 1.098 0.6096 0.2391 0.3782 46407TIP3 H1 4326 11.365 10.446 1.185 0.4017 1.0000 0.0186 46407TIP3 H2 4327 11.479 10.410 1.092 0.8055 -2.3664 1.6683 46408TIP3 OH2 4328 4.663 4.940 11.034 -0.2054 0.6455 0.0356 46408TIP3 H1 4329 4.611 5.020 11.023 0.6355 0.9878 -1.9978 46408TIP3 H2 4330 4.698 4.947 11.123 -1.5633 1.6487 0.5335 46409TIP3 OH2 4331 11.479 7.041 10.720 0.1873 0.4053 0.0899 46409TIP3 H1 4332 11.408 7.000 10.671 0.0978 1.8837 -1.1023 46409TIP3 H2 4333 11.435 7.089 10.790 -0.0222 1.2913 -0.6273 46410TIP3 OH2 4334 4.427 6.927 0.482 -0.4341 0.1905 -0.1205 46410TIP3 H1 4335 4.500 6.934 0.421 -0.9357 -0.8578 -0.8698 46410TIP3 H2 4336 4.349 6.932 0.427 -0.8913 -2.0504 0.2353 46411TIP3 OH2 4337 4.623 3.899 3.662 -0.4288 0.2284 0.9521 46411TIP3 H1 4338 4.608 3.993 3.675 0.0327 0.5054 -0.3874 46411TIP3 H2 4339 4.536 3.863 3.647 -0.4458 0.7449 -0.2805 46412TIP3 OH2 4340 1.105 4.638 10.242 0.6354 -0.2098 -0.0177 46412TIP3 H1 4341 1.120 4.546 10.219 0.4082 -0.4558 0.7783 46412TIP3 H2 4342 1.028 4.636 10.300 -0.4402 0.6667 -1.3476 46413TIP3 OH2 4343 9.772 10.169 0.008 -0.2325 -0.1007 -0.3310 46413TIP3 H1 4344 9.830 10.224 0.061 -0.2272 -0.0397 -0.3996 46413TIP3 H2 4345 9.798 10.079 0.029 -0.3809 -0.0807 -0.0605 46414TIP3 OH2 4346 11.030 8.060 13.988 -0.2880 0.0679 0.2929 46414TIP3 H1 4347 10.970 8.051 13.914 0.2878 1.1439 -0.3309 46414TIP3 H2 4348 11.072 7.974 13.995 -1.0961 -0.3572 0.0380 46415TIP3 OH2 4349 3.384 9.450 12.406 0.1999 -0.0727 0.5757 46415TIP3 H1 4350 3.419 9.375 12.358 2.2941 0.0185 1.8074 46415TIP3 H2 4351 3.305 9.475 12.358 1.1637 -1.1045 -1.7130 46416TIP3 OH2 4352 8.908 5.242 14.048 0.3024 0.4817 -0.2283 46416TIP3 H1 4353 8.947 5.169 14.000 0.9488 0.1722 0.7374 46416TIP3 H2 4354 8.864 5.294 13.981 1.5820 0.3226 -1.2245 46417TIP3 OH2 4355 11.100 9.187 14.052 -0.0732 0.3049 -0.0022 46417TIP3 H1 4356 11.058 9.237 13.982 -0.8259 -1.3437 -0.8121 46417TIP3 H2 4357 11.164 9.246 14.090 -0.5207 1.6615 -1.2746 46418TIP3 OH2 4358 5.816 11.262 5.764 -0.0392 -0.0865 0.1525 46418TIP3 H1 4359 5.774 11.196 5.820 0.5512 -2.0687 -1.6043 46418TIP3 H2 4360 5.743 11.305 5.719 -0.3724 -0.6127 0.1860 46419TIP3 OH2 4361 7.703 5.310 9.680 0.3595 -0.4480 0.6707 46419TIP3 H1 4362 7.733 5.377 9.619 1.1688 -1.0774 0.3584 46419TIP3 H2 4363 7.749 5.330 9.762 0.2137 -0.3273 0.7237 46420TIP3 OH2 4364 10.469 2.634 1.970 -0.1019 -0.1078 0.2326 46420TIP3 H1 4365 10.478 2.689 1.892 1.1266 -0.3538 0.1768 46420TIP3 H2 4366 10.558 2.627 2.004 -0.4892 -0.7631 1.1429 46421TIP3 OH2 4367 11.048 8.439 10.225 -0.7825 0.0457 0.0449 46421TIP3 H1 4368 11.007 8.352 10.230 0.0811 -0.3162 1.1591 46421TIP3 H2 4369 11.060 8.465 10.316 -0.1414 0.9190 -0.2808 46422TIP3 OH2 4370 4.775 5.594 3.303 -0.3550 -0.2361 0.4380 46422TIP3 H1 4371 4.851 5.624 3.254 -2.0887 2.2401 -0.9667 46422TIP3 H2 4372 4.799 5.507 3.334 1.7688 -1.0030 -2.8481 46423TIP3 OH2 4373 7.070 10.342 3.554 -0.1062 0.0576 -0.1153 46423TIP3 H1 4374 7.007 10.377 3.617 0.3817 -0.6093 0.7762 46423TIP3 H2 4375 7.051 10.248 3.552 -0.8397 0.2132 -1.8199 46424TIP3 OH2 4376 9.598 7.384 12.053 0.3388 0.0009 -0.1429 46424TIP3 H1 4377 9.581 7.479 12.058 0.2907 0.0976 -1.6557 46424TIP3 H2 4378 9.671 7.370 12.113 0.6042 1.0759 -0.1858 46425TIP3 OH2 4379 4.537 1.504 4.188 -0.1270 -0.0832 0.0602 46425TIP3 H1 4380 4.538 1.536 4.098 -0.9342 0.2356 0.1602 46425TIP3 H2 4381 4.602 1.559 4.233 0.1921 -0.1639 -0.2953 46426TIP3 OH2 4382 6.504 1.219 5.242 0.1966 0.6719 -0.0476 46426TIP3 H1 4383 6.495 1.249 5.151 0.1134 -0.4254 -0.4101 46426TIP3 H2 4384 6.522 1.126 5.235 -1.0063 0.3196 1.0920 46427TIP3 OH2 4385 7.406 4.722 2.566 -0.2882 -0.0435 0.0414 46427TIP3 H1 4386 7.495 4.689 2.576 -1.0376 -1.8511 1.3549 46427TIP3 H2 4387 7.382 4.752 2.654 -0.0836 3.0166 -0.8535 46428TIP3 OH2 4388 4.415 10.059 5.292 0.3795 -0.4570 0.3355 46428TIP3 H1 4389 4.333 10.026 5.256 0.9136 0.0756 -1.4350 46428TIP3 H2 4390 4.481 9.997 5.263 1.0371 0.8063 -0.9515 46429TIP3 OH2 4391 8.967 7.066 10.839 0.1216 0.4824 0.2877 46429TIP3 H1 4392 8.929 6.993 10.888 -1.0860 2.0162 1.7405 46429TIP3 H2 4393 9.044 7.028 10.797 -0.6128 -1.6940 0.7519 46430TIP3 OH2 4394 8.044 3.817 8.679 0.2321 0.3274 -0.1826 46430TIP3 H1 4395 8.054 3.912 8.682 -0.1826 0.4729 -2.2584 46430TIP3 H2 4396 8.133 3.783 8.672 0.2794 0.6972 -1.5402 46431TIP3 OH2 4397 2.741 1.001 10.450 0.7148 -0.1194 0.4617 46431TIP3 H1 4398 2.760 1.040 10.365 0.7386 -2.1325 -0.5285 46431TIP3 H2 4399 2.806 0.931 10.459 -0.7137 -1.4392 1.0401 46432TIP3 OH2 4400 1.059 5.181 10.797 -0.6535 -1.0209 -0.2075 46432TIP3 H1 4401 1.125 5.126 10.837 -1.5421 -0.6649 1.9400 46432TIP3 H2 4402 0.979 5.128 10.799 -1.3233 -0.0374 1.1149 46433TIP3 OH2 4403 3.413 9.605 3.686 0.1472 0.4912 -0.1953 46433TIP3 H1 4404 3.385 9.556 3.763 0.3793 -0.4380 -0.6835 46433TIP3 H2 4405 3.504 9.628 3.704 -0.2108 1.5161 0.4035 46434TIP3 OH2 4406 9.645 9.784 11.277 0.7930 -0.3283 -0.2817 46434TIP3 H1 4407 9.723 9.822 11.318 0.7460 -0.4366 -0.0909 46434TIP3 H2 4408 9.585 9.769 11.349 0.8727 -0.9075 -0.3321 46435TIP3 OH2 4409 7.201 5.608 13.708 -0.4537 0.2344 0.0982 46435TIP3 H1 4410 7.233 5.696 13.728 2.2089 -0.5935 -0.0937 46435TIP3 H2 4411 7.201 5.563 13.792 -1.0910 0.1991 0.0804 46436TIP3 OH2 4412 6.352 8.032 8.801 -0.3028 -0.5365 0.3061 46436TIP3 H1 4413 6.343 7.961 8.865 -0.7553 -0.1862 0.6327 46436TIP3 H2 4414 6.286 8.013 8.735 -0.2671 -0.5427 0.2715 46437TIP3 OH2 4415 5.890 4.478 11.522 -0.2712 0.1848 0.0775 46437TIP3 H1 4416 5.803 4.479 11.562 -0.0230 0.6814 0.6138 46437TIP3 H2 4417 5.947 4.516 11.588 0.6116 -1.4120 0.2851 46438TIP3 OH2 4418 5.977 0.806 4.004 -0.1608 -0.1519 0.3376 46438TIP3 H1 4419 5.901 0.851 4.041 1.3212 0.2782 3.1194 46438TIP3 H2 4420 5.976 0.719 4.044 -0.0848 -0.7430 -0.9084 46439TIP3 OH2 4421 6.566 0.025 9.708 -0.4934 0.3858 -0.3703 46439TIP3 H1 4422 6.565 12.242 9.792 0.3533 -3.0716 -1.9891 46439TIP3 H2 4423 6.485 12.259 9.665 0.2874 -0.0744 -1.6142 46440TIP3 OH2 4424 10.349 9.716 12.954 -0.9602 0.4626 -0.5872 46440TIP3 H1 4425 10.421 9.691 12.897 0.8817 1.1087 1.3479 46440TIP3 H2 4426 10.358 9.659 13.030 -2.4599 0.6243 -0.2542 46441TIP3 OH2 4427 4.641 7.883 11.891 -0.0999 0.2838 0.3661 46441TIP3 H1 4428 4.622 7.962 11.941 0.4262 1.1648 -0.7840 46441TIP3 H2 4429 4.558 7.860 11.849 -0.1140 0.5659 0.2400 46442TIP3 OH2 4430 9.433 3.910 12.368 -0.2167 0.3664 0.1169 46442TIP3 H1 4431 9.380 3.972 12.318 -1.4178 -1.1965 -0.6366 46442TIP3 H2 4432 9.427 3.941 12.459 -1.5386 0.8457 -0.1077 46443TIP3 OH2 4433 4.819 8.431 0.132 0.5350 -0.4601 0.1464 46443TIP3 H1 4434 4.831 8.430 0.227 -0.9248 0.8600 0.3850 46443TIP3 H2 4435 4.876 8.501 0.101 -0.7457 0.7312 0.3765 46444TIP3 OH2 4436 9.479 2.411 11.116 -0.6289 -0.7716 0.6099 46444TIP3 H1 4437 9.494 2.316 11.118 1.5541 -0.4671 1.2084 46444TIP3 H2 4438 9.485 2.434 11.024 -0.6199 -1.1310 0.5170 46445TIP3 OH2 4439 2.848 5.020 14.171 -0.6933 -0.0590 0.0729 46445TIP3 H1 4440 2.818 4.940 14.129 0.1427 -0.2419 -0.1997 46445TIP3 H2 4441 2.940 5.003 14.191 -0.3798 1.0054 -0.4124 46446TIP3 OH2 4442 9.839 0.392 0.527 -0.1670 -0.2571 0.3302 46446TIP3 H1 4443 9.921 0.343 0.522 0.3493 0.6022 0.1595 46446TIP3 H2 4444 9.857 0.463 0.588 0.2091 1.7417 -1.9578 46447TIP3 OH2 4445 8.273 9.222 2.927 0.0639 -0.6252 0.1865 46447TIP3 H1 4446 8.198 9.209 2.985 1.2411 -0.4166 1.8572 46447TIP3 H2 4447 8.295 9.134 2.896 -0.9308 -0.6672 -0.4287 46448TIP3 OH2 4448 11.714 2.975 10.456 0.2104 0.2937 0.3835 46448TIP3 H1 4449 11.681 3.002 10.370 0.8356 0.7046 0.2669 46448TIP3 H2 4450 11.775 2.903 10.437 -1.0432 -0.8952 0.6483 46449TIP3 OH2 4451 4.736 2.084 12.256 0.0676 0.1924 0.1395 46449TIP3 H1 4452 4.702 2.023 12.191 0.7986 -0.1033 0.0290 46449TIP3 H2 4453 4.795 2.031 12.310 1.5932 1.0201 -0.6456 46450TIP3 OH2 4454 9.659 2.110 9.985 -0.3930 -0.4965 -0.5762 46450TIP3 H1 4455 9.605 2.061 9.923 -0.4550 -1.2880 0.0827 46450TIP3 H2 4456 9.747 2.076 9.972 -0.1782 0.2324 -1.0974 46451TIP3 OH2 4457 1.263 3.104 10.524 -0.1205 0.0856 -0.3432 46451TIP3 H1 4458 1.259 3.022 10.574 2.8703 1.0504 1.8390 46451TIP3 H2 4459 1.174 3.138 10.527 -0.7332 -1.4318 1.8005 46452TIP3 OH2 4460 3.799 8.067 10.867 1.0612 0.2063 -0.8193 46452TIP3 H1 4461 3.878 8.096 10.913 -0.0065 -1.3229 2.2820 46452TIP3 H2 4462 3.826 8.060 10.775 3.7068 2.3183 -0.3359 46453TIP3 OH2 4463 11.068 10.750 3.170 0.0139 -0.0141 -0.2394 46453TIP3 H1 4464 11.100 10.805 3.241 -0.3643 -0.3289 0.1855 46453TIP3 H2 4465 11.022 10.811 3.112 1.4247 0.4544 -0.9084 46454TIP3 OH2 4466 6.050 3.271 13.755 -0.3620 -0.5400 -0.1145 46454TIP3 H1 4467 6.056 3.289 13.849 -1.9859 0.9553 -0.2624 46454TIP3 H2 4468 5.974 3.214 13.746 0.6389 -1.8821 -0.4123 46455TIP3 OH2 4469 6.076 7.361 11.478 0.6037 0.3330 0.4310 46455TIP3 H1 4470 6.107 7.282 11.434 0.4111 0.7688 -0.5155 46455TIP3 H2 4471 6.087 7.342 11.571 1.1245 -0.5730 0.2034 46456TIP3 OH2 4472 6.489 6.054 14.131 -0.0070 0.3154 -0.5316 46456TIP3 H1 4473 6.399 6.068 14.101 -0.7171 0.1034 1.3965 46456TIP3 H2 4474 6.480 6.021 14.220 1.9928 0.4643 -0.2350 46457TIP3 OH2 4475 2.929 3.787 0.788 -0.0710 0.2025 0.8337 46457TIP3 H1 4476 2.872 3.764 0.714 1.0406 1.3703 -0.4387 46457TIP3 H2 4477 2.900 3.730 0.859 -2.3311 0.2418 0.0258 46458TIP3 OH2 4478 5.581 7.427 3.048 0.2182 0.3625 0.5600 46458TIP3 H1 4479 5.511 7.442 2.985 2.2016 0.7213 -1.7157 46458TIP3 H2 4480 5.653 7.482 3.018 1.9997 -1.0841 1.9014 46459TIP3 OH2 4481 7.338 10.945 3.624 0.3340 -0.1690 0.4635 46459TIP3 H1 4482 7.273 10.875 3.628 1.2785 -1.1377 -0.4350 46459TIP3 H2 4483 7.330 10.991 3.707 1.9021 -3.4050 2.6095 46460TIP3 OH2 4484 1.535 10.700 9.721 -0.0449 0.0508 0.6993 46460TIP3 H1 4485 1.533 10.716 9.816 -0.3163 0.1454 0.6784 46460TIP3 H2 4486 1.553 10.606 9.713 -0.5372 -0.0629 0.8579 46461TIP3 OH2 4487 6.123 4.214 4.391 -0.0817 -0.0737 0.5069 46461TIP3 H1 4488 6.035 4.185 4.369 0.5027 -2.4653 1.0318 46461TIP3 H2 4489 6.159 4.143 4.444 3.5766 -1.1925 -2.9813 46462TIP3 OH2 4490 0.240 9.299 1.191 0.5176 0.4971 0.2877 46462TIP3 H1 4491 0.273 9.268 1.107 0.4836 0.1841 0.3872 46462TIP3 H2 4492 0.206 9.220 1.234 -1.5093 0.9629 -0.3158 46463TIP3 OH2 4493 7.497 1.628 0.022 0.1143 0.0095 0.4083 46463TIP3 H1 4494 7.452 1.601 14.175 0.9410 1.1567 -0.4745 46463TIP3 H2 4495 7.589 1.629 14.232 0.3664 0.3363 1.3841 46464TIP3 OH2 4496 2.276 8.910 11.498 -0.0648 -0.2760 -0.7443 46464TIP3 H1 4497 2.371 8.917 11.498 -0.1716 2.2990 1.1030 46464TIP3 H2 4498 2.250 8.931 11.408 1.0456 0.6599 -0.8654 46465TIP3 OH2 4499 1.867 2.729 9.699 0.1519 -0.4346 -0.1451 46465TIP3 H1 4500 1.843 2.718 9.790 -0.9093 -0.8413 -0.4575 46465TIP3 H2 4501 1.840 2.647 9.657 0.3742 -0.1488 -0.8695 46466TIP3 OH2 4502 4.776 10.138 3.593 -0.0265 -0.2488 0.0733 46466TIP3 H1 4503 4.808 10.128 3.682 0.2585 0.9002 0.1129 46466TIP3 H2 4504 4.684 10.161 3.602 0.3368 1.2772 0.1445 46467TIP3 OH2 4505 8.147 5.059 10.152 -0.7824 -0.3335 -0.0306 46467TIP3 H1 4506 8.114 5.076 10.063 1.2463 -0.5955 -0.8861 46467TIP3 H2 4507 8.234 5.098 10.152 -1.2322 0.8046 2.3065 46468TIP3 OH2 4508 7.192 10.031 11.528 0.0308 -0.4752 0.1674 46468TIP3 H1 4509 7.165 9.993 11.612 -1.5906 -1.4565 -0.7461 46468TIP3 H2 4510 7.212 10.122 11.549 -1.4729 -0.3814 1.4436 46469TIP3 OH2 4511 1.670 8.691 1.594 -0.4496 0.8399 -0.1879 46469TIP3 H1 4512 1.752 8.739 1.582 2.0472 -2.7122 0.8290 46469TIP3 H2 4513 1.652 8.699 1.688 -0.6930 0.8142 -0.2336 46470TIP3 OH2 4514 5.131 2.432 1.877 0.3247 0.7585 -0.3886 46470TIP3 H1 4515 5.116 2.425 1.783 0.5050 1.8158 -0.5101 46470TIP3 H2 4516 5.051 2.469 1.912 0.1035 -0.0164 -0.0570 46471TIP3 OH2 4517 1.020 4.534 3.765 0.5347 0.6319 0.4530 46471TIP3 H1 4518 0.940 4.581 3.791 0.5771 0.5712 0.6898 46471TIP3 H2 4519 0.988 4.461 3.712 0.3836 0.2368 1.0736 46472TIP3 OH2 4520 7.430 12.121 11.360 -0.1381 -0.0347 -0.3816 46472TIP3 H1 4521 7.494 12.192 11.359 -1.5912 1.3766 0.7942 46472TIP3 H2 4522 7.417 12.099 11.267 1.9561 -0.3455 -0.6510 46473TIP3 OH2 4523 2.587 4.094 12.619 -0.6851 -0.4456 -0.4748 46473TIP3 H1 4524 2.658 4.089 12.683 -0.1980 0.6255 -0.9035 46473TIP3 H2 4525 2.588 4.009 12.574 -0.0171 -0.6204 -0.1324 46474TIP3 OH2 4526 0.637 9.768 3.390 0.4950 0.7178 -0.3744 46474TIP3 H1 4527 0.563 9.811 3.347 -2.6317 -2.7613 1.0189 46474TIP3 H2 4528 0.648 9.817 3.472 -1.0821 0.6178 -0.0710 46475TIP3 OH2 4529 3.839 3.203 13.352 0.3095 -1.0770 -0.4674 46475TIP3 H1 4530 3.798 3.122 13.382 -0.2650 -0.8024 -0.4991 46475TIP3 H2 4531 3.931 3.196 13.380 0.1039 -1.4369 0.1176 46476TIP3 OH2 4532 4.804 2.606 9.409 -0.7018 1.0321 -0.0241 46476TIP3 H1 4533 4.855 2.529 9.382 -1.3093 0.9943 -1.1329 46476TIP3 H2 4534 4.796 2.658 9.329 -1.3202 1.6637 0.4407 46477TIP3 OH2 4535 3.834 10.284 9.967 -0.5476 -0.7318 0.0363 46477TIP3 H1 4536 3.901 10.310 9.904 -0.2909 0.0248 0.6078 46477TIP3 H2 4537 3.798 10.367 9.999 -0.6661 -1.1044 0.8889 46478TIP3 OH2 4538 1.264 6.077 11.661 0.3181 0.2243 0.3698 46478TIP3 H1 4539 1.337 6.097 11.602 -1.0419 0.9841 -1.1264 46478TIP3 H2 4540 1.204 6.151 11.651 -1.0144 -0.7369 0.9778 46479TIP3 OH2 4541 1.874 3.179 13.719 -0.2117 0.4376 0.1358 46479TIP3 H1 4542 1.787 3.211 13.743 -1.4935 0.2398 -3.5865 46479TIP3 H2 4543 1.900 3.122 13.792 -3.4271 0.0924 1.1680 46480TIP3 OH2 4544 1.323 9.191 0.928 -0.5209 -0.0068 0.2525 46480TIP3 H1 4545 1.291 9.176 0.839 -1.3679 0.6225 0.4354 46480TIP3 H2 4546 1.348 9.284 0.929 -1.2765 0.2053 0.8837 46481TIP3 OH2 4547 10.299 0.246 0.736 -0.0639 0.4451 -0.1726 46481TIP3 H1 4548 10.260 0.199 0.809 -0.9589 0.7059 -0.4692 46481TIP3 H2 4549 10.358 0.182 0.695 0.6687 0.3898 0.9295 46482TIP3 OH2 4550 10.345 10.403 3.810 0.4752 0.5318 -0.1129 46482TIP3 H1 4551 10.422 10.448 3.777 0.7029 -0.3672 -0.8615 46482TIP3 H2 4552 10.363 10.310 3.794 0.1146 0.1375 1.5652 46483TIP3 OH2 4553 4.531 11.143 10.358 -0.0917 -1.2765 0.0127 46483TIP3 H1 4554 4.615 11.146 10.404 -0.5321 1.3048 0.8267 46483TIP3 H2 4555 4.467 11.168 10.424 -1.2164 -1.0257 -1.1375 46484TIP3 OH2 4556 5.612 11.351 10.452 0.6330 0.2377 -0.3976 46484TIP3 H1 4557 5.621 11.277 10.512 0.8790 -0.0646 -0.7930 46484TIP3 H2 4558 5.519 11.352 10.429 0.1748 1.4749 1.3573 46485TIP3 OH2 4559 3.436 7.158 0.004 -0.1438 0.5240 -0.4155 46485TIP3 H1 4560 3.384 7.233 14.207 -0.1719 0.6495 -0.0561 46485TIP3 H2 4561 3.523 7.194 0.019 -0.8405 1.2309 2.7398 46486TIP3 OH2 4562 5.102 10.990 2.632 0.2323 0.1184 -0.2816 46486TIP3 H1 4563 5.118 10.926 2.702 2.6695 1.7316 0.7654 46486TIP3 H2 4564 5.049 10.943 2.568 1.4313 -2.7567 0.6887 46487TIP3 OH2 4565 0.498 2.343 1.849 -0.0357 0.3574 0.1483 46487TIP3 H1 4566 0.532 2.261 1.812 -1.3604 -0.0539 -0.2188 46487TIP3 H2 4567 0.502 2.405 1.776 3.0907 1.3516 0.9959 46488TIP3 OH2 4568 4.176 5.959 3.475 -0.2410 0.1080 0.3535 46488TIP3 H1 4569 4.247 5.976 3.536 0.4263 -1.6194 0.1217 46488TIP3 H2 4570 4.218 5.918 3.399 -1.5151 -1.7175 0.5448 46489TIP3 OH2 4571 1.695 11.279 12.765 0.2033 0.1917 0.6062 46489TIP3 H1 4572 1.612 11.243 12.733 -0.4741 0.3250 2.1405 46489TIP3 H2 4573 1.677 11.371 12.779 1.2730 0.7109 -1.0859 46490TIP3 OH2 4574 3.439 5.902 13.023 0.2385 0.2701 0.2503 46490TIP3 H1 4575 3.437 5.854 13.105 1.7764 0.2126 0.2765 46490TIP3 H2 4576 3.353 5.943 13.018 -0.2295 -0.5072 1.4063 46491TIP3 OH2 4577 4.733 4.358 5.045 -0.2903 -0.0550 0.3590 46491TIP3 H1 4578 4.743 4.445 5.082 -0.0584 -0.4147 1.1666 46491TIP3 H2 4579 4.817 4.315 5.061 -1.0255 -1.0739 1.7240 46492TIP3 OH2 4580 9.310 6.614 13.250 -0.2031 0.2731 -0.1022 46492TIP3 H1 4581 9.397 6.614 13.288 0.4673 -3.2456 -1.2723 46492TIP3 H2 4582 9.251 6.597 13.323 0.5619 -1.3159 0.1949 46493TIP3 OH2 4583 9.400 9.252 0.122 -0.1443 0.0713 0.2964 46493TIP3 H1 4584 9.403 9.317 0.052 -0.5856 -0.3483 -0.1191 46493TIP3 H2 4585 9.463 9.185 0.096 0.2649 0.2923 0.6941 46494TIP3 OH2 4586 11.780 2.357 2.112 0.2697 0.1852 -0.4835 46494TIP3 H1 4587 11.776 2.292 2.042 -0.3350 -0.8955 0.5255 46494TIP3 H2 4588 11.870 2.388 2.111 0.5092 -0.5169 -1.1309 46495TIP3 OH2 4589 4.224 4.995 12.154 -0.0395 -0.2837 0.2811 46495TIP3 H1 4590 4.313 5.029 12.164 -0.0036 0.6693 -2.2959 46495TIP3 H2 4591 4.178 5.065 12.108 -1.8610 -1.1590 0.7052 46496TIP3 OH2 4592 11.267 11.579 11.089 0.0656 -0.5033 0.1345 46496TIP3 H1 4593 11.310 11.663 11.108 -0.0306 -0.5190 0.4208 46496TIP3 H2 4594 11.175 11.603 11.076 0.0755 -0.5361 -0.0002 46497TIP3 OH2 4595 4.754 11.568 10.905 0.2785 0.0769 0.2152 46497TIP3 H1 4596 4.668 11.570 10.864 0.6821 1.7341 -0.6852 46497TIP3 H2 4597 4.806 11.510 10.849 0.1389 0.2653 -0.1111 46498TIP3 OH2 4598 11.460 8.386 9.151 -0.3254 -0.1615 -0.0450 46498TIP3 H1 4599 11.401 8.436 9.207 -0.4770 0.1188 -0.4499 46498TIP3 H2 4600 11.500 8.451 9.094 0.3732 -0.3527 0.2186 46499TIP3 OH2 4601 2.075 12.112 13.713 0.3670 -0.0784 -0.1824 46499TIP3 H1 4602 1.994 12.096 13.664 0.3843 -1.9875 0.3405 46499TIP3 H2 4603 2.046 12.138 13.800 0.3436 2.7767 -0.9408 46500TIP3 OH2 4604 9.103 11.722 1.730 -0.3616 0.1160 0.3868 46500TIP3 H1 4605 9.128 11.717 1.822 -0.0364 -0.0177 0.2926 46500TIP3 H2 4606 9.011 11.698 1.729 0.0729 -1.7664 0.4630 46501TIP3 OH2 4607 2.001 10.104 4.312 -0.6821 -0.0599 0.1166 46501TIP3 H1 4608 1.927 10.138 4.261 -1.1978 -1.0280 0.1856 46501TIP3 H2 4609 2.018 10.172 4.378 -0.1290 1.1201 -1.1976 46502TIP3 OH2 4610 1.683 0.057 10.525 0.2026 -0.4709 -0.0337 46502TIP3 H1 4611 1.700 12.228 10.497 -0.8527 0.0349 -2.5128 46502TIP3 H2 4612 1.607 0.050 10.582 0.1732 -1.1620 -0.1439 46503TIP3 OH2 4613 4.813 9.694 10.637 -0.6569 0.1687 0.8900 46503TIP3 H1 4614 4.900 9.684 10.597 -1.3667 3.9407 -2.1973 46503TIP3 H2 4615 4.754 9.649 10.576 -1.2405 1.3447 0.5612 46504TIP3 OH2 4616 0.202 6.498 11.361 0.2501 -0.3079 -0.6346 46504TIP3 H1 4617 0.170 6.501 11.451 0.9820 -0.9821 -0.3409 46504TIP3 H2 4618 0.266 6.569 11.356 1.0380 -0.9817 -0.2840 46505TIP3 OH2 4619 8.926 0.484 0.942 -0.5032 0.4312 -0.4992 46505TIP3 H1 4620 8.852 0.509 0.887 0.4603 -0.7508 -2.4592 46505TIP3 H2 4621 8.947 0.394 0.916 1.1886 0.4931 0.4729 46506TIP3 OH2 4622 6.470 10.183 10.321 -0.3121 -0.6029 0.4845 46506TIP3 H1 4623 6.528 10.258 10.313 0.6421 -1.2778 0.8516 46506TIP3 H2 4624 6.454 10.156 10.231 -0.7197 0.0818 0.3489 46507TIP3 OH2 4625 11.068 11.140 2.307 0.1578 1.1949 -0.3912 46507TIP3 H1 4626 10.985 11.130 2.261 0.9496 0.0672 -1.6597 46507TIP3 H2 4627 11.077 11.061 2.359 -0.2580 2.0153 0.9803 46508TIP3 OH2 4628 2.119 9.944 3.539 -0.0418 -0.2666 -0.4152 46508TIP3 H1 4629 2.186 10.002 3.504 0.2212 -0.5020 -0.3097 46508TIP3 H2 4630 2.117 9.963 3.633 0.9140 -1.2836 -0.1726 46509TIP3 OH2 4631 7.105 0.772 5.031 -0.7819 -0.1348 0.4895 46509TIP3 H1 4632 7.098 0.779 4.936 -2.1295 -1.7287 0.4168 46509TIP3 H2 4633 7.183 0.720 5.046 0.4104 1.5423 0.3737 46510TIP3 OH2 4634 0.986 3.366 3.152 -0.1397 0.2248 -0.2979 46510TIP3 H1 4635 0.939 3.300 3.102 1.0861 -1.7524 1.0487 46510TIP3 H2 4636 1.054 3.398 3.092 -0.3697 -0.1365 -0.7566 46511TIP3 OH2 4637 5.058 7.086 9.606 -1.0380 -0.1192 0.3553 46511TIP3 H1 4638 5.108 7.113 9.682 -0.0305 0.2864 -0.4315 46511TIP3 H2 4639 5.090 6.999 9.585 0.2438 0.6063 -0.8632 46512TIP3 OH2 4640 2.782 4.612 4.690 -0.6505 0.0977 0.2591 46512TIP3 H1 4641 2.692 4.594 4.664 -0.9935 1.3625 0.5166 46512TIP3 H2 4642 2.807 4.537 4.744 -1.8810 0.1955 0.9969 46513TIP3 OH2 4643 3.921 2.575 4.401 0.3715 0.0639 0.2809 46513TIP3 H1 4644 3.970 2.496 4.377 1.3936 1.0478 -1.0322 46513TIP3 H2 4645 3.983 2.647 4.388 -0.9418 1.2083 0.0776 46514TIP3 OH2 4646 1.851 8.958 4.993 -0.6278 0.4535 0.4629 46514TIP3 H1 4647 1.820 9.027 5.052 -2.3949 -0.7833 1.0861 46514TIP3 H2 4648 1.946 8.966 4.994 -0.7365 2.1106 1.4495 46515TIP3 OH2 4649 10.294 8.310 12.780 0.5121 -0.3636 0.3215 46515TIP3 H1 4650 10.211 8.278 12.815 0.7312 -1.9834 -0.5475 46515TIP3 H2 4651 10.284 8.405 12.776 -0.3622 -0.2977 2.5759 46516TIP3 OH2 4652 9.694 10.031 10.900 -0.1841 -0.0654 -0.1078 46516TIP3 H1 4653 9.613 10.035 10.848 0.4582 1.4727 -1.0530 46516TIP3 H2 4654 9.733 9.947 10.875 -0.9995 -0.3874 -0.3763 46517TIP3 OH2 4655 9.322 9.824 0.113 0.3702 0.2586 0.0825 46517TIP3 H1 4656 9.387 9.794 0.177 -0.0018 -1.4848 -0.2809 46517TIP3 H2 4657 9.291 9.908 0.146 0.4144 -0.4497 2.0224 46518TIP3 OH2 4658 11.759 2.130 14.072 0.3854 0.2257 0.1704 46518TIP3 H1 4659 11.748 2.041 14.106 -0.5537 0.3745 0.2869 46518TIP3 H2 4660 11.834 2.124 14.013 -0.4733 -0.9742 -0.8674 46519TIP3 OH2 4661 9.325 0.213 14.091 0.3341 -0.0770 -0.3024 46519TIP3 H1 4662 9.282 0.293 14.121 -1.1693 -1.8712 2.8548 46519TIP3 H2 4663 9.323 0.218 13.996 -2.5387 2.1770 -0.2399 46520TIP3 OH2 4664 5.425 10.058 3.459 0.0918 -0.0665 -0.2524 46520TIP3 H1 4665 5.407 10.010 3.539 -0.1711 0.4205 -0.0172 46520TIP3 H2 4666 5.500 10.013 3.420 0.4746 -0.0577 0.4649 46521TIP3 OH2 4667 0.160 6.418 12.678 0.3222 -0.5517 -0.0581 46521TIP3 H1 4668 0.070 6.451 12.677 -0.2197 -1.9698 -0.4991 46521TIP3 H2 4669 0.197 6.446 12.594 -0.2443 -1.3112 -0.5781 46522TIP3 OH2 4670 10.866 4.614 11.239 0.3189 -0.0206 0.2723 46522TIP3 H1 4671 10.823 4.659 11.166 2.4266 1.0545 -0.4020 46522TIP3 H2 4672 10.801 4.552 11.271 -0.7622 -0.4004 -2.3948 46523TIP3 OH2 4673 7.997 1.414 3.215 -0.1301 -0.6170 0.2242 46523TIP3 H1 4674 7.958 1.452 3.294 2.9691 4.9419 -0.4416 46523TIP3 H2 4675 8.073 1.366 3.247 -0.1306 -0.2856 0.7319 46524TIP3 OH2 4676 8.804 5.378 2.897 -0.0547 0.3301 -0.1855 46524TIP3 H1 4677 8.740 5.323 2.942 0.5404 -0.9176 -0.8272 46524TIP3 H2 4678 8.886 5.363 2.945 0.2978 -0.0076 -0.8844 46525TIP3 OH2 4679 11.550 9.847 4.415 0.7751 -0.4684 -1.2138 46525TIP3 H1 4680 11.470 9.806 4.381 -0.9686 1.7793 -0.1282 46525TIP3 H2 4681 11.576 9.790 4.487 -2.1016 0.5490 0.8386 46526TIP3 OH2 4682 3.651 11.127 12.867 -0.2219 0.1677 0.3657 46526TIP3 H1 4683 3.614 11.040 12.879 -0.1521 0.1046 0.1275 46526TIP3 H2 4684 3.621 11.177 12.943 -1.2027 0.2534 -0.0637 46527TIP3 OH2 4685 5.899 1.324 2.147 -0.6285 -0.2527 -0.2859 46527TIP3 H1 4686 5.994 1.321 2.159 -0.2927 0.1494 -2.4299 46527TIP3 H2 4687 5.868 1.385 2.214 0.5354 -0.7784 0.7756 46528TIP3 OH2 4688 11.794 8.788 12.856 0.2017 0.3173 0.2550 46528TIP3 H1 4689 11.877 8.787 12.904 1.0314 1.2038 -1.0875 46528TIP3 H2 4690 11.769 8.880 12.852 0.2891 0.3071 -1.1962 46529TIP3 OH2 4691 3.382 12.207 10.200 -0.3128 -0.0522 0.3967 46529TIP3 H1 4692 3.421 12.150 10.266 -0.0814 -2.2148 -1.4462 46529TIP3 H2 4693 3.442 0.020 10.194 1.9964 -1.8144 -0.2103 46530TIP3 OH2 4694 0.685 9.149 14.095 -0.6547 -0.0570 -0.0518 46530TIP3 H1 4695 0.598 9.126 14.128 0.0024 -1.1088 1.0166 46530TIP3 H2 4696 0.693 9.243 14.114 -1.0155 -0.2511 1.1552 46531TIP3 OH2 4697 12.040 10.077 9.039 -0.1859 -0.4100 -0.1381 46531TIP3 H1 4698 12.048 10.172 9.050 2.4166 -0.6091 0.3427 46531TIP3 H2 4699 12.128 10.044 9.057 -0.3033 -2.6497 -2.9665 46532TIP3 OH2 4700 10.246 4.164 12.758 0.0738 0.5676 -0.1696 46532TIP3 H1 4701 10.304 4.136 12.830 1.3099 2.0410 -0.5345 46532TIP3 H2 4702 10.253 4.094 12.693 1.8686 0.9214 -0.4077 46533TIP3 OH2 4703 8.427 3.135 1.830 0.1043 0.4595 0.5926 46533TIP3 H1 4704 8.482 3.177 1.764 -1.3648 0.8361 -0.4440 46533TIP3 H2 4705 8.394 3.056 1.786 -0.1112 0.1932 1.2230 46534TIP3 OH2 4706 2.275 3.691 14.064 0.2501 -0.0451 -0.2188 46534TIP3 H1 4707 2.291 3.596 14.070 -1.1672 -0.5592 -3.0384 46534TIP3 H2 4708 2.193 3.704 14.112 0.8431 -0.0604 0.8404 46535TIP3 OH2 4709 6.273 10.947 11.891 -0.5074 0.2097 -0.1513 46535TIP3 H1 4710 6.182 10.930 11.867 -0.7381 1.1525 -0.0020 46535TIP3 H2 4711 6.274 11.041 11.913 0.6420 0.3629 -0.7979 46536TIP3 OH2 4712 10.476 9.283 4.843 -0.0164 0.1714 0.3680 46536TIP3 H1 4713 10.571 9.292 4.847 -0.1219 2.7503 -0.9114 46536TIP3 H2 4714 10.452 9.249 4.929 2.0120 -0.4218 0.7671 46537TIP3 OH2 4715 9.030 1.507 13.153 -0.1384 0.5937 -0.2483 46537TIP3 H1 4716 8.998 1.491 13.242 2.2545 -2.1230 0.2757 46537TIP3 H2 4717 8.996 1.434 13.102 -0.8998 1.7483 -1.4500 46538TIP3 OH2 4718 2.527 3.804 13.721 -0.5797 0.2653 -0.2839 46538TIP3 H1 4719 2.531 3.832 13.812 -0.9027 -0.3588 -0.0773 46538TIP3 H2 4720 2.516 3.886 13.672 0.3685 0.6835 0.1674 46539TIP3 OH2 4721 5.528 1.362 4.414 -0.6138 -0.0800 0.1433 46539TIP3 H1 4722 5.543 1.454 4.393 -1.2390 -0.0079 -0.0065 46539TIP3 H2 4723 5.433 1.351 4.409 -0.4646 -1.0654 -1.2232 46540TIP3 OH2 4724 4.589 8.250 0.341 -0.5210 -0.6636 0.0251 46540TIP3 H1 4725 4.545 8.324 0.299 0.9497 1.3746 1.7792 46540TIP3 H2 4726 4.580 8.268 0.435 1.8300 -1.4538 0.4813 46541TIP3 OH2 4727 3.468 4.145 11.289 -0.5465 0.3050 0.0261 46541TIP3 H1 4728 3.406 4.170 11.357 -1.8871 -1.8120 -0.3047 46541TIP3 H2 4729 3.500 4.059 11.316 -0.6349 -0.2986 -1.6762 46542TIP3 OH2 4730 0.993 6.931 2.126 0.2898 -0.1354 0.6487 46542TIP3 H1 4731 1.031 6.948 2.212 0.7446 -0.5686 0.5399 46542TIP3 H2 4732 0.920 6.871 2.143 -0.0392 0.3139 0.8071 46543TIP3 OH2 4733 3.137 8.230 10.175 -0.8774 0.1660 -0.0184 46543TIP3 H1 4734 3.170 8.294 10.111 1.4424 -0.0933 0.8261 46543TIP3 H2 4735 3.047 8.258 10.193 -1.1132 1.0974 -2.2700 46544TIP3 OH2 4736 11.089 7.744 2.752 -0.0354 -0.8922 0.3813 46544TIP3 H1 4737 11.133 7.691 2.819 -1.2712 -2.8687 -0.2909 46544TIP3 H2 4738 11.151 7.745 2.679 0.7173 0.0864 1.0018 46545TIP3 OH2 4739 2.076 1.306 11.266 0.1222 0.2071 -0.0418 46545TIP3 H1 4740 2.148 1.288 11.327 0.1900 3.1519 0.8943 46545TIP3 H2 4741 2.049 1.220 11.235 2.8872 -1.1181 0.9066 46546TIP3 OH2 4742 3.126 1.045 10.313 0.1959 0.2504 -0.4170 46546TIP3 H1 4743 3.166 1.044 10.226 -0.0802 1.4122 -0.5730 46546TIP3 H2 4744 3.195 1.080 10.371 -0.0120 0.6222 -0.3885 46547TIP3 OH2 4745 9.207 8.187 3.182 0.2405 -0.1842 0.0440 46547TIP3 H1 4746 9.228 8.269 3.138 -1.5038 1.4730 2.0694 46547TIP3 H2 4747 9.228 8.203 3.274 1.4764 -2.6506 0.2810 46548TIP3 OH2 4748 2.839 12.118 11.586 -0.0457 0.2530 -0.3950 46548TIP3 H1 4749 2.839 12.023 11.578 -1.4527 0.1635 0.3693 46548TIP3 H2 4750 2.820 12.135 11.678 0.7939 1.2871 -0.3819 46549TIP3 OH2 4751 9.309 4.109 12.262 0.4986 -0.0287 0.0343 46549TIP3 H1 4752 9.346 4.163 12.193 1.5602 0.0960 0.6899 46549TIP3 H2 4753 9.233 4.158 12.293 0.4179 0.2370 -0.5707 46550TIP3 OH2 4754 5.113 4.519 1.809 -0.6776 -0.2703 0.2421 46550TIP3 H1 4755 5.148 4.529 1.898 0.1364 0.0166 -0.1037 46550TIP3 H2 4756 5.062 4.437 1.813 -0.5992 -0.2936 0.9512 46551TIP3 OH2 4757 2.513 4.081 0.815 0.2587 -0.0032 0.2460 46551TIP3 H1 4758 2.480 4.097 0.727 -0.2452 1.2325 0.6329 46551TIP3 H2 4759 2.607 4.099 0.809 0.1600 0.4613 0.0395 46552TIP3 OH2 4760 6.558 9.726 13.335 -0.7764 0.0749 -0.3826 46552TIP3 H1 4761 6.490 9.780 13.295 -1.0554 0.7481 0.9285 46552TIP3 H2 4762 6.640 9.759 13.298 -1.0219 0.7083 -0.3830 46553TIP3 OH2 4763 11.606 5.634 12.467 -0.0986 0.5245 -0.1564 46553TIP3 H1 4764 11.563 5.720 12.466 -0.6045 0.2735 0.4269 46553TIP3 H2 4765 11.698 5.655 12.484 0.1224 1.0948 -1.8367 46554TIP3 OH2 4766 12.244 2.869 9.135 -0.2913 -0.0421 -0.3837 46554TIP3 H1 4767 12.191 2.919 9.197 2.3808 1.5723 0.8109 46554TIP3 H2 4768 12.241 2.779 9.169 -2.6426 -0.1491 -0.7224 46555TIP3 OH2 4769 9.573 12.235 10.366 -0.0202 0.4248 -0.2460 46555TIP3 H1 4770 9.594 12.185 10.444 -0.6924 -0.8657 -0.8750 46555TIP3 H2 4771 9.650 0.030 10.352 0.1287 0.6275 1.2847 46556TIP3 OH2 4772 1.094 6.223 0.699 -0.1177 0.2712 0.1771 46556TIP3 H1 4773 1.041 6.240 0.621 1.2291 0.7087 -0.6657 46556TIP3 H2 4774 1.174 6.273 0.685 0.9390 -1.1318 0.9746 46557TIP3 OH2 4775 3.410 11.282 9.499 0.4076 0.3795 0.7594 46557TIP3 H1 4776 3.488 11.227 9.505 0.8371 1.0647 1.9933 46557TIP3 H2 4777 3.388 11.284 9.406 1.2800 -0.6120 0.5146 46558TIP3 OH2 4778 2.664 7.276 12.788 0.1252 -0.0030 -0.0863 46558TIP3 H1 4779 2.662 7.362 12.830 0.0825 -0.5656 1.1190 46558TIP3 H2 4780 2.729 7.284 12.719 1.4284 0.5214 1.1493 46559TIP3 OH2 4781 4.880 10.557 9.202 0.1747 -0.1178 -0.5557 46559TIP3 H1 4782 4.842 10.542 9.116 0.1308 0.1666 -0.5862 46559TIP3 H2 4783 4.967 10.517 9.197 0.7394 1.1236 -1.2061 46560TIP3 OH2 4784 10.052 9.877 2.460 0.0563 -0.1081 0.9226 46560TIP3 H1 4785 9.979 9.833 2.416 -0.7676 1.3417 0.7778 46560TIP3 H2 4786 10.014 9.913 2.540 0.7055 0.2862 1.0604 46561TIP3 OH2 4787 1.513 8.127 2.149 -0.7171 -0.7496 0.4701 46561TIP3 H1 4788 1.444 8.070 2.114 -0.5663 -1.3375 1.1021 46561TIP3 H2 4789 1.583 8.121 2.085 -0.8584 -0.9599 0.3322 46562TIP3 OH2 4790 7.030 4.001 12.297 0.8220 -0.1279 -0.1187 46562TIP3 H1 4791 6.991 3.929 12.247 1.4943 -0.5993 0.0170 46562TIP3 H2 4792 7.009 3.981 12.388 -1.6413 1.4797 -0.2484 46563TIP3 OH2 4793 1.904 10.244 1.757 -0.5608 -0.6213 0.2474 46563TIP3 H1 4794 1.874 10.220 1.845 0.4561 -0.1403 0.7417 46563TIP3 H2 4795 1.903 10.162 1.709 -0.2377 -1.0698 0.9818 46564TIP3 OH2 4796 0.402 10.054 4.665 0.4705 0.0032 -0.1638 46564TIP3 H1 4797 0.379 9.963 4.684 2.0027 -0.1701 1.0722 46564TIP3 H2 4798 0.332 10.105 4.705 1.4444 -0.5372 2.3914 46565TIP3 OH2 4799 7.428 1.546 4.812 0.0023 -0.5992 -0.4481 46565TIP3 H1 4800 7.348 1.522 4.860 0.4511 0.6502 0.9763 46565TIP3 H2 4801 7.426 1.489 4.734 -1.9998 -0.9609 -0.2012 46566TIP3 OH2 4802 10.065 9.959 14.130 0.1323 0.4048 -0.3071 46566TIP3 H1 4803 10.094 9.938 14.219 0.3044 -0.4654 -0.5588 46566TIP3 H2 4804 10.126 9.912 14.074 -0.4491 0.3220 -0.8744 46567TIP3 OH2 4805 3.234 9.014 4.966 0.2411 0.0478 -0.2719 46567TIP3 H1 4806 3.326 9.002 4.945 0.8286 2.4597 0.5981 46567TIP3 H2 4807 3.199 9.066 4.894 0.8620 3.3786 1.6437 46568TIP3 OH2 4808 5.415 9.639 11.454 0.4853 -0.3463 0.2508 46568TIP3 H1 4809 5.410 9.724 11.498 -0.2130 0.2571 -0.9415 46568TIP3 H2 4810 5.442 9.660 11.364 0.8974 -1.4462 0.0983 46569TIP3 OH2 4811 5.694 7.243 9.723 0.0805 0.3620 -0.1554 46569TIP3 H1 4812 5.703 7.335 9.745 1.0673 0.4752 -0.9810 46569TIP3 H2 4813 5.607 7.236 9.682 1.1282 1.5127 -2.7714 46570TIP3 OH2 4814 12.229 5.647 4.023 0.2944 0.0734 0.3787 46570TIP3 H1 4815 12.212 5.590 4.097 0.0922 -0.2530 0.0860 46570TIP3 H2 4816 0.024 5.716 4.058 0.5065 -0.2786 0.7429 46571TIP3 OH2 4817 9.976 0.245 2.248 0.0107 0.7464 0.2264 46571TIP3 H1 4818 9.926 0.305 2.304 -0.3647 -0.2157 0.9464 46571TIP3 H2 4819 9.966 0.281 2.160 -2.1124 0.5077 0.3122 46572TIP3 OH2 4820 2.250 0.490 13.013 -0.1944 0.0573 0.4479 46572TIP3 H1 4821 2.335 0.500 12.971 -0.4425 1.3396 0.2071 46572TIP3 H2 4822 2.271 0.466 13.104 0.5668 2.7250 1.0809 46573TIP3 OH2 4823 3.012 7.599 0.187 0.2503 0.4554 0.4577 46573TIP3 H1 4824 3.068 7.524 0.166 0.6359 0.7234 0.5066 46573TIP3 H2 4825 2.923 7.568 0.173 0.3923 -0.1023 0.7577 46574TIP3 OH2 4826 3.340 8.224 1.988 -0.7901 -0.4405 0.6605 46574TIP3 H1 4827 3.387 8.209 1.907 2.9765 0.3512 2.4942 46574TIP3 H2 4828 3.319 8.317 1.988 0.4426 -0.1460 1.1279 46575TIP3 OH2 4829 11.788 5.800 4.691 0.0016 0.1955 -0.1484 46575TIP3 H1 4830 11.825 5.825 4.776 1.2011 -1.4929 -0.1255 46575TIP3 H2 4831 11.865 5.783 4.636 -0.7645 0.4440 -1.3259 46576TIP3 OH2 4832 3.414 6.957 4.979 -0.0120 0.4838 0.0002 46576TIP3 H1 4833 3.488 7.016 4.963 0.4642 0.3460 1.6010 46576TIP3 H2 4834 3.449 6.869 4.966 -0.6653 0.4662 -2.1483 46577TIP3 OH2 4835 10.820 11.840 1.794 0.2582 -0.0244 0.2714 46577TIP3 H1 4836 10.757 11.857 1.725 -1.6497 -2.5700 1.2368 46577TIP3 H2 4837 10.881 11.776 1.756 -0.4220 -0.9488 0.7024 46578TIP3 OH2 4838 5.580 3.829 2.261 -0.1546 0.0824 -0.2852 46578TIP3 H1 4839 5.565 3.916 2.299 0.7582 0.5279 -0.8977 46578TIP3 H2 4840 5.494 3.788 2.259 -0.3986 0.4457 1.2698 46579TIP3 OH2 4841 8.072 10.169 1.538 0.6345 0.1512 0.5323 46579TIP3 H1 4842 8.134 10.112 1.583 0.4346 -1.2476 -0.8590 46579TIP3 H2 4843 7.996 10.113 1.522 -0.5894 1.5267 1.2563 46580TIP3 OH2 4844 11.273 5.963 9.709 0.0596 0.0200 0.5994 46580TIP3 H1 4845 11.252 5.950 9.616 0.6354 0.6750 0.3713 46580TIP3 H2 4846 11.362 5.998 9.709 0.2828 -0.5048 1.4356 46581TIP3 OH2 4847 8.880 0.647 0.639 -0.5338 -0.1420 -0.5323 46581TIP3 H1 4848 8.928 0.686 0.713 1.2884 1.6634 -2.5354 46581TIP3 H2 4849 8.789 0.670 0.656 -0.0689 0.9154 0.7522 46582TIP3 OH2 4850 5.694 11.583 4.338 0.2930 0.1683 0.8158 46582TIP3 H1 4851 5.633 11.529 4.388 0.2844 -0.4607 0.1342 46582TIP3 H2 4852 5.757 11.521 4.301 0.7831 0.7117 0.7203 46583TIP3 OH2 4853 10.079 2.574 9.930 -0.3557 -0.1610 0.8543 46583TIP3 H1 4854 10.156 2.552 9.983 -0.4105 0.9751 1.4406 46583TIP3 H2 4855 10.023 2.624 9.989 -0.5644 0.8696 -0.1653 46584TIP3 OH2 4856 12.100 4.035 4.865 0.6195 0.7597 -0.0769 46584TIP3 H1 4857 12.016 4.080 4.876 0.4061 0.2122 0.5770 46584TIP3 H2 4858 12.089 3.952 4.912 0.5707 -0.5613 -2.2803 46585TIP3 OH2 4859 9.448 9.254 4.264 0.1028 0.4388 -0.3705 46585TIP3 H1 4860 9.465 9.346 4.246 -0.7089 0.5037 -0.8912 46585TIP3 H2 4861 9.373 9.254 4.324 0.0753 0.1205 -0.3995 46586TIP3 OH2 4862 9.745 6.616 13.982 -0.1057 0.0562 -0.1368 46586TIP3 H1 4863 9.749 6.596 14.076 -1.1863 0.7711 0.0847 46586TIP3 H2 4864 9.691 6.546 13.945 -0.2554 0.1527 -0.1030 46587TIP3 OH2 4865 0.109 3.966 9.320 -0.2835 -1.3258 -0.0311 46587TIP3 H1 4866 0.115 3.983 9.414 0.5604 0.3842 -0.3591 46587TIP3 H2 4867 0.095 3.872 9.314 0.2037 -1.5572 1.7884 46588TIP3 OH2 4868 9.306 6.023 11.974 0.0061 0.3529 -0.0905 46588TIP3 H1 4869 9.215 6.044 11.995 0.6497 1.6965 1.5727 46588TIP3 H2 4870 9.316 5.932 12.000 -0.4782 0.6481 1.2221 46589TIP3 OH2 4871 0.351 3.218 0.310 0.5623 0.3458 -0.3438 46589TIP3 H1 4872 0.359 3.274 0.233 -0.8425 -0.1035 -0.8463 46589TIP3 H2 4873 0.358 3.129 0.275 0.9725 0.1644 0.1958 46590TIP3 OH2 4874 11.227 12.253 11.855 0.1287 0.2756 -0.2548 46590TIP3 H1 4875 11.293 12.231 11.921 -1.7002 1.4178 2.0810 46590TIP3 H2 4876 11.249 0.081 11.828 1.2496 -0.4093 -1.7721 46591TIP3 OH2 4877 11.647 6.122 4.602 0.5909 -0.1642 -0.5529 46591TIP3 H1 4878 11.608 6.124 4.515 0.6263 1.0515 -0.5573 46591TIP3 H2 4879 11.741 6.114 4.586 0.5239 -1.0342 -0.5846 46592TIP3 OH2 4880 2.280 3.316 13.384 0.2755 -0.2460 0.2633 46592TIP3 H1 4881 2.247 3.406 13.394 -0.1031 -0.2133 -1.0952 46592TIP3 H2 4882 2.372 3.322 13.407 0.6352 0.8407 -1.2769 46593TIP3 OH2 4883 0.741 10.134 11.588 0.8053 -0.2442 -0.4748 46593TIP3 H1 4884 0.705 10.084 11.661 2.8664 0.1749 0.9046 46593TIP3 H2 4885 0.689 10.214 11.586 1.9136 0.6029 1.8285 46594TIP3 OH2 4886 9.059 2.291 13.257 -0.4259 -0.2989 0.5102 46594TIP3 H1 4887 9.097 2.360 13.203 -0.1154 -0.3677 0.6368 46594TIP3 H2 4888 8.973 2.274 13.218 -0.4255 0.0223 0.3615 46595TIP3 OH2 4889 3.679 12.259 12.859 -0.0374 -0.6838 0.4301 46595TIP3 H1 4890 3.745 0.034 12.918 -0.3823 0.9092 -0.1033 46595TIP3 H2 4891 3.612 0.066 12.852 -0.5788 -1.2995 -0.8920 46596TIP3 OH2 4892 8.236 5.543 9.752 0.5618 0.6073 -0.5952 46596TIP3 H1 4893 8.242 5.619 9.694 -1.8331 1.3264 -0.0215 46596TIP3 H2 4894 8.233 5.468 9.692 1.3348 1.0674 -1.2340 46597TIP3 OH2 4895 8.720 7.958 0.014 -0.0548 -0.1272 -0.1536 46597TIP3 H1 4896 8.682 8.041 14.218 -0.8663 0.0276 1.2601 46597TIP3 H2 4897 8.650 7.916 0.062 0.6865 -1.1754 0.0296 46598TIP3 OH2 4898 4.719 6.637 12.226 -0.0964 0.0353 0.0997 46598TIP3 H1 4899 4.656 6.701 12.257 -1.1864 -0.4789 -0.9934 46598TIP3 H2 4900 4.667 6.559 12.206 0.8230 -0.3122 -1.0883 46599TIP3 OH2 4901 5.618 4.423 11.341 0.5364 0.1420 -0.2968 46599TIP3 H1 4902 5.530 4.388 11.329 0.4949 0.7066 -1.9038 46599TIP3 H2 4903 5.676 4.348 11.327 0.3544 0.0975 -0.8444 46600TIP3 OH2 4904 11.070 8.529 2.147 0.1965 -0.1525 -0.1868 46600TIP3 H1 4905 11.039 8.613 2.182 0.5587 -0.6275 1.3564 46600TIP3 H2 4906 10.991 8.476 2.140 0.1975 -0.2841 0.6390 46601TIP3 OH2 4907 5.942 7.863 13.386 0.0902 0.0890 -0.4586 46601TIP3 H1 4908 5.860 7.911 13.395 1.1173 1.6787 1.1542 46601TIP3 H2 4909 6.002 7.927 13.346 0.5419 -1.0708 -1.7036 46602TIP3 OH2 4910 1.049 0.067 10.664 -0.0429 -0.4676 0.4936 46602TIP3 H1 4911 1.038 0.161 10.648 1.4869 -0.1803 1.0203 46602TIP3 H2 4912 1.089 0.061 10.751 -0.5519 -1.6456 0.6755 46603TIP3 OH2 4913 8.740 7.190 9.765 -0.4358 0.1764 0.3058 46603TIP3 H1 4914 8.647 7.175 9.746 -0.8232 0.4214 1.9076 46603TIP3 H2 4915 8.781 7.104 9.752 -0.4870 0.4507 -2.2884 46604TIP3 OH2 4916 11.236 9.443 4.831 -0.2180 -0.1296 0.3988 46604TIP3 H1 4917 11.300 9.424 4.900 2.3685 -1.5909 -2.1670 46604TIP3 H2 4918 11.187 9.362 4.820 1.1408 -0.8266 -1.0568 46605TIP3 OH2 4919 5.536 1.778 1.385 0.5665 -0.1410 0.0857 46605TIP3 H1 4920 5.490 1.854 1.421 1.3262 0.4009 -0.0468 46605TIP3 H2 4921 5.628 1.805 1.383 0.4000 0.9163 -4.6760 46606TIP3 OH2 4922 9.906 2.841 1.962 0.5154 0.3005 0.1908 46606TIP3 H1 4923 9.965 2.788 1.910 1.0596 1.0693 0.0051 46606TIP3 H2 4924 9.906 2.927 1.919 1.9710 1.3470 2.1116 46607TIP3 OH2 4925 10.436 2.568 0.421 -0.4254 0.4180 -0.1469 46607TIP3 H1 4926 10.468 2.604 0.503 -0.9292 0.5286 0.0037 46607TIP3 H2 4927 10.375 2.634 0.387 -0.2463 0.3595 -0.5909 46608TIP3 OH2 4928 4.514 9.897 2.134 -0.1579 0.1468 0.2060 46608TIP3 H1 4929 4.545 9.859 2.052 -0.1450 0.5964 -0.0037 46608TIP3 H2 4930 4.479 9.982 2.108 -3.2554 -1.0182 0.1189 46609TIP3 OH2 4931 9.199 9.657 9.043 -0.0087 -0.6693 -0.1938 46609TIP3 H1 4932 9.274 9.658 9.102 0.3193 -1.7255 -0.5611 46609TIP3 H2 4933 9.216 9.728 8.981 0.9980 -1.2749 -0.6324 46610TIP3 OH2 4934 4.778 5.627 10.518 0.8688 0.0154 0.1639 46610TIP3 H1 4935 4.719 5.647 10.591 1.2350 -3.2157 1.5477 46610TIP3 H2 4936 4.862 5.611 10.560 0.9508 -2.5290 -0.7872 46611TIP3 OH2 4937 4.673 12.218 12.983 0.2962 -0.0768 -0.4173 46611TIP3 H1 4938 4.672 12.126 13.009 -1.8348 0.2779 1.0426 46611TIP3 H2 4939 4.696 0.005 13.063 0.1038 0.7158 -0.8258 46612TIP3 OH2 4940 4.764 2.018 2.133 0.4026 0.3580 -0.0318 46612TIP3 H1 4941 4.723 2.102 2.112 0.8120 0.3089 -1.1215 46612TIP3 H2 4942 4.858 2.038 2.138 0.4527 0.0635 0.1931 46613TIP3 OH2 4943 3.368 3.230 13.020 -0.2079 0.0506 0.2294 46613TIP3 H1 4944 3.387 3.252 12.929 0.1577 0.5360 0.4190 46613TIP3 H2 4945 3.437 3.273 13.070 1.1341 -2.3070 0.5617 46614TIP3 OH2 4946 6.429 11.143 10.383 -0.4179 0.1387 0.5990 46614TIP3 H1 4947 6.486 11.201 10.331 -0.9256 -0.0110 -0.1426 46614TIP3 H2 4948 6.354 11.127 10.326 0.1892 -2.1083 0.3489 46615TIP3 OH2 4949 1.961 4.520 13.508 0.2079 -0.3801 -0.2856 46615TIP3 H1 4950 1.957 4.530 13.413 -2.4297 2.0472 -0.0490 46615TIP3 H2 4951 1.968 4.426 13.522 2.5586 -0.6884 -2.8439 46616TIP3 OH2 4952 4.664 8.853 3.884 -0.1125 -0.1028 -0.0087 46616TIP3 H1 4953 4.622 8.807 3.956 1.2678 -0.4777 0.5841 46616TIP3 H2 4954 4.595 8.910 3.850 -0.7844 0.1527 1.6501 46617TIP3 OH2 4955 5.079 8.767 11.388 -0.3465 0.5615 -0.5222 46617TIP3 H1 4956 4.987 8.793 11.397 -0.4591 0.7851 -1.9923 46617TIP3 H2 4957 5.121 8.844 11.349 0.0818 -0.1539 -1.5187 46618TIP3 OH2 4958 7.867 0.803 9.302 0.1585 -0.7143 -0.0254 46618TIP3 H1 4959 7.913 0.841 9.377 -0.1070 -0.7568 0.1614 46618TIP3 H2 4960 7.814 0.733 9.340 -0.1511 -0.5867 -0.2240 46619TIP3 OH2 4961 7.627 1.939 11.095 0.4649 -0.6851 0.4144 46619TIP3 H1 4962 7.602 2.018 11.143 3.6036 -0.3721 1.7292 46619TIP3 H2 4963 7.674 1.886 11.159 1.3135 -2.1200 -1.2993 46620TIP3 OH2 4964 10.179 6.089 9.678 0.5653 -0.1331 -0.1641 46620TIP3 H1 4965 10.170 6.144 9.599 -1.0283 0.0470 0.0990 46620TIP3 H2 4966 10.091 6.052 9.691 0.5101 0.6615 2.1131 46621TIP3 OH2 4967 7.919 8.708 4.585 0.6764 -0.0486 0.2274 46621TIP3 H1 4968 7.836 8.717 4.632 0.1307 -3.4283 0.1815 46621TIP3 H2 4969 7.986 8.718 4.653 0.2378 1.7041 0.4462 46622TIP3 OH2 4970 10.359 1.791 5.037 -0.3232 -0.2610 0.3001 46622TIP3 H1 4971 10.363 1.875 5.082 1.3795 -0.2803 0.2607 46622TIP3 H2 4972 10.382 1.727 5.103 -1.0842 -0.6470 0.1974 46623TIP3 OH2 4973 10.895 6.467 12.684 -0.0834 -0.2060 0.0914 46623TIP3 H1 4974 10.896 6.372 12.671 0.7936 -0.6904 2.9205 46623TIP3 H2 4975 10.954 6.482 12.758 1.0500 2.7583 -1.2331 46624TIP3 OH2 4976 11.406 8.748 13.382 0.0814 0.3057 0.1028 46624TIP3 H1 4977 11.408 8.824 13.323 0.6359 0.5738 0.4616 46624TIP3 H2 4978 11.315 8.742 13.411 0.4742 2.3348 1.9901 46625TIP3 OH2 4979 4.124 4.562 10.295 -0.3276 -0.4405 0.0609 46625TIP3 H1 4980 4.183 4.512 10.352 -1.4953 -1.7702 0.1763 46625TIP3 H2 4981 4.166 4.648 10.286 1.2726 -1.1175 0.6537 46626TIP3 OH2 4982 2.923 11.261 0.724 0.1497 -0.3216 0.1070 46626TIP3 H1 4983 2.955 11.172 0.712 -0.3857 -0.4732 -0.1933 46626TIP3 H2 4984 2.999 11.309 0.758 1.6745 0.0787 -3.4480 46627TIP3 OH2 4985 4.567 8.706 13.917 0.1679 0.4930 0.4270 46627TIP3 H1 4986 4.554 8.648 13.842 -0.9831 -1.0188 1.7302 46627TIP3 H2 4987 4.485 8.754 13.926 0.8717 1.8967 -0.2228 46628TIP3 OH2 4988 11.875 6.797 11.870 -0.1053 0.9704 0.0934 46628TIP3 H1 4989 11.965 6.819 11.846 0.1511 2.5876 2.1990 46628TIP3 H2 4990 11.837 6.760 11.790 2.6683 -0.6914 -0.6104 46629TIP3 OH2 4991 1.277 10.932 11.432 0.6025 -0.4373 0.4855 46629TIP3 H1 4992 1.238 10.988 11.366 0.0389 0.0065 1.1828 46629TIP3 H2 4993 1.317 10.992 11.495 1.4260 -0.8605 0.3849 46630TIP3 OH2 4994 2.225 1.636 12.153 0.3320 0.1753 0.1893 46630TIP3 H1 4995 2.300 1.580 12.132 0.3385 0.6847 -1.2170 46630TIP3 H2 4996 2.184 1.593 12.229 -0.1823 -2.2565 -1.3564 46631TIP3 OH2 4997 2.308 3.555 13.816 -0.6359 0.8382 0.0912 46631TIP3 H1 4998 2.306 3.620 13.886 -2.7736 -0.3145 1.1961 46631TIP3 H2 4999 2.286 3.603 13.737 1.1019 2.0218 0.2712 46632TIP3 OH2 5000 4.141 6.026 2.961 0.3619 0.1323 -0.0708 46632TIP3 H1 5001 4.120 5.998 2.873 0.5507 -2.4248 0.6346 46632TIP3 H2 5002 4.236 6.039 2.960 0.1954 1.6076 -0.5694 46633TIP3 OH2 5003 3.470 10.213 12.076 -0.0009 -0.2585 0.2602 46633TIP3 H1 5004 3.404 10.160 12.119 -2.4498 1.6991 -0.8196 46633TIP3 H2 5005 3.443 10.216 11.984 1.3871 0.8839 -0.1565 46634TIP3 OH2 5006 0.129 4.369 10.986 0.5811 0.0355 -0.6175 46634TIP3 H1 5007 0.119 4.460 11.014 -0.1532 0.1515 -1.2149 46634TIP3 H2 5008 0.104 4.318 11.063 1.1342 0.3369 -0.2335 46635TIP3 OH2 5009 0.730 5.394 2.582 -0.1968 -0.3743 -0.1098 46635TIP3 H1 5010 0.646 5.381 2.626 0.3758 1.2200 1.5791 46635TIP3 H2 5011 0.712 5.455 2.511 -0.3347 0.8020 0.8973 46636TIP3 OH2 5012 8.908 2.707 2.844 0.3365 0.4039 -0.0417 46636TIP3 H1 5013 8.848 2.719 2.771 -1.6913 -2.0652 1.0751 46636TIP3 H2 5014 8.970 2.780 2.836 -1.0774 1.4577 -2.9019 46637TIP3 OH2 5015 5.700 5.977 11.398 0.1239 0.2100 0.4768 46637TIP3 H1 5016 5.664 5.909 11.342 -2.1017 2.1501 -0.5900 46637TIP3 H2 5017 5.672 5.953 11.487 -1.0361 -0.0527 0.0555 46638TIP3 OH2 5018 1.143 7.488 11.378 0.1051 -0.8121 -0.1221 46638TIP3 H1 5019 1.234 7.463 11.389 0.5206 0.3327 -0.7252 46638TIP3 H2 5020 1.138 7.524 11.289 -0.6443 0.2516 0.3239 46639TIP3 OH2 5021 7.398 11.847 11.926 0.5213 0.1706 0.4349 46639TIP3 H1 5022 7.491 11.862 11.947 0.9420 0.9220 -1.6285 46639TIP3 H2 5023 7.351 11.914 11.976 1.1662 0.2378 0.9693 46640TIP3 OH2 5024 2.084 0.658 11.333 -0.6570 0.1161 0.1406 46640TIP3 H1 5025 2.082 0.721 11.404 -0.6643 0.7676 -0.4292 46640TIP3 H2 5026 2.177 0.641 11.318 -0.6380 0.3652 -0.0290 46641TIP3 OH2 5027 9.163 1.251 11.856 0.3184 0.3566 0.5994 46641TIP3 H1 5028 9.069 1.235 11.852 0.2448 0.1447 2.4069 46641TIP3 H2 5029 9.172 1.346 11.862 0.2837 0.4409 -0.5193 46642TIP3 OH2 5030 9.858 1.601 11.733 0.0315 -0.7371 -0.3215 46642TIP3 H1 5031 9.924 1.622 11.667 0.2037 -0.7847 -0.1656 46642TIP3 H2 5032 9.782 1.654 11.709 -1.1252 -3.1555 -2.5389 46643TIP3 OH2 5033 0.551 2.408 4.927 0.1764 -0.8521 0.0170 46643TIP3 H1 5034 0.508 2.330 4.891 -2.6806 0.1568 1.0565 46643TIP3 H2 5035 0.612 2.373 4.993 -1.2013 -2.2305 0.6157 46644TIP3 OH2 5036 9.411 1.997 2.092 -0.2577 0.5289 0.3620 46644TIP3 H1 5037 9.361 1.984 2.012 0.5546 0.4293 -0.1395 46644TIP3 H2 5038 9.493 1.949 2.078 -1.1931 -1.8511 2.3584 46645TIP3 OH2 5039 0.409 0.749 12.991 0.2319 0.2772 -0.2492 46645TIP3 H1 5040 0.428 0.799 12.911 -0.6441 0.2680 -0.4711 46645TIP3 H2 5041 0.378 0.815 13.053 1.0719 0.3087 0.1447 46646TIP3 OH2 5042 9.602 9.335 5.016 -0.3534 0.1389 -0.1960 46646TIP3 H1 5043 9.690 9.360 5.044 -1.0021 3.1885 -0.5470 46646TIP3 H2 5044 9.613 9.310 4.924 0.4144 -1.5639 0.3149 46647TIP3 OH2 5045 5.848 8.736 9.448 -0.3530 0.3193 0.0701 46647TIP3 H1 5046 5.825 8.820 9.486 -0.0802 -0.0949 1.1934 46647TIP3 H2 5047 5.930 8.711 9.490 -0.9025 -0.9294 0.4658 46648TIP3 OH2 5048 6.514 8.909 10.616 0.4196 0.5996 0.4506 46648TIP3 H1 5049 6.573 8.979 10.590 -0.3888 0.3850 -2.1917 46648TIP3 H2 5050 6.562 8.828 10.596 -0.7797 0.4184 -2.0763 46649TIP3 OH2 5051 7.538 5.034 10.923 0.2765 0.5069 -0.2051 46649TIP3 H1 5052 7.542 5.115 10.974 2.3815 -1.6235 3.4726 46649TIP3 H2 5053 7.619 5.032 10.873 0.6284 0.3494 0.3582 46650TIP3 OH2 5054 10.677 1.066 13.237 -0.2690 0.2044 0.6173 46650TIP3 H1 5055 10.732 0.999 13.279 -1.2704 -0.3563 1.0680 46650TIP3 H2 5056 10.674 1.137 13.300 -2.3640 -0.9275 1.9120 46651TIP3 OH2 5057 8.085 12.229 5.137 0.1262 0.2484 0.6305 46651TIP3 H1 5058 8.073 0.061 5.156 0.6486 -0.1699 3.4041 46651TIP3 H2 5059 8.149 12.199 5.201 2.1321 -1.4988 -1.9765 46652TIP3 OH2 5060 12.167 2.831 9.922 -0.6895 -0.1573 0.3346 46652TIP3 H1 5061 12.134 2.800 10.007 -0.4117 -0.5745 0.2944 46652TIP3 H2 5062 12.227 2.762 9.893 -1.1961 -0.2759 -0.4608 46653TIP3 OH2 5063 2.980 6.300 12.483 -0.0583 -0.7007 0.6564 46653TIP3 H1 5064 2.894 6.267 12.510 -1.1629 0.4547 -1.2046 46653TIP3 H2 5065 2.979 6.293 12.388 3.0465 -3.2276 0.6850 46654TIP3 OH2 5066 0.131 0.761 3.465 0.4675 -0.0565 0.1172 46654TIP3 H1 5067 0.190 0.686 3.454 -1.8345 -1.7978 -1.7072 46654TIP3 H2 5068 0.047 0.721 3.489 -0.6982 1.9912 -0.3414 46655TIP3 OH2 5069 10.789 10.003 1.812 0.0788 0.3249 0.2087 46655TIP3 H1 5070 10.855 10.020 1.744 -1.9089 1.1723 -1.6467 46655TIP3 H2 5071 10.763 9.912 1.798 0.4943 0.1431 0.6113 46656TIP3 OH2 5072 3.006 4.040 13.494 -0.5447 0.5408 -0.7515 46656TIP3 H1 5073 2.973 4.130 13.492 -1.1777 0.3324 -0.0200 46656TIP3 H2 5074 3.053 4.031 13.411 -1.0115 1.3456 -1.1270 46657TIP3 OH2 5075 8.593 5.180 13.612 0.4867 -0.6061 -0.0339 46657TIP3 H1 5076 8.574 5.244 13.544 -0.6141 -1.2381 -0.3434 46657TIP3 H2 5077 8.653 5.225 13.671 0.2407 0.4834 -0.5937 46658TIP3 OH2 5078 2.587 11.093 3.966 0.0519 0.0114 -0.1910 46658TIP3 H1 5079 2.552 11.135 3.888 2.7690 -0.4589 -1.7995 46658TIP3 H2 5080 2.524 11.025 3.988 -1.0760 0.5551 -1.5989 46659TIP3 OH2 5081 6.355 1.688 13.134 -0.6981 -0.5187 -0.1205 46659TIP3 H1 5082 6.360 1.661 13.225 0.9673 3.1056 1.0496 46659TIP3 H2 5083 6.278 1.745 13.130 0.1345 0.5924 -0.5665 46660TIP3 OH2 5084 4.500 5.599 13.896 0.2205 -0.4621 -0.4970 46660TIP3 H1 5085 4.503 5.577 13.989 1.0690 -0.7008 -0.5723 46660TIP3 H2 5086 4.546 5.527 13.853 0.0753 -0.2167 -1.0784 46661TIP3 OH2 5087 6.616 4.151 8.859 -0.6066 0.0888 -0.0254 46661TIP3 H1 5088 6.658 4.065 8.866 -2.2325 -0.6345 1.8694 46661TIP3 H2 5089 6.522 4.132 8.862 -1.0545 1.8160 -1.5996 46662TIP3 OH2 5090 6.401 7.593 4.362 -0.1414 -0.3788 -0.1958 46662TIP3 H1 5091 6.424 7.568 4.272 0.1684 -2.7143 0.4576 46662TIP3 H2 5092 6.353 7.517 4.396 -0.2246 0.4433 1.6342 46663TIP3 OH2 5093 2.703 8.946 14.215 -0.2618 0.4621 -0.0594 46663TIP3 H1 5094 2.724 8.854 14.225 -0.8687 0.3715 0.4305 46663TIP3 H2 5095 2.719 8.964 14.122 1.4859 0.3007 0.1944 46664TIP3 OH2 5096 4.513 8.975 12.487 -0.2834 -0.1081 -0.2728 46664TIP3 H1 5097 4.491 8.981 12.394 3.7113 -2.1088 -1.6133 46664TIP3 H2 5098 4.535 8.883 12.500 -0.2932 0.2090 2.5951 46665TIP3 OH2 5099 5.411 5.256 10.667 -0.3444 0.1427 0.3928 46665TIP3 H1 5100 5.318 5.269 10.687 -0.4290 -0.2953 0.2992 46665TIP3 H2 5101 5.443 5.344 10.645 -0.6820 0.3326 0.6405 46666TIP3 OH2 5102 4.514 7.200 2.121 0.0090 -0.4263 0.1425 46666TIP3 H1 5103 4.543 7.170 2.035 -0.6927 -0.1136 -0.2136 46666TIP3 H2 5104 4.570 7.154 2.183 0.7138 -0.4402 -0.4944 46667TIP3 OH2 5105 7.363 9.349 11.916 0.0687 -0.2819 0.1149 46667TIP3 H1 5106 7.380 9.323 12.007 -0.8640 2.7149 1.2625 46667TIP3 H2 5107 7.326 9.270 11.875 -0.8149 -1.3427 2.7317 46668TIP3 OH2 5108 9.488 3.193 11.691 0.1407 0.0760 0.1497 46668TIP3 H1 5109 9.549 3.132 11.650 1.4090 0.1385 1.8360 46668TIP3 H2 5110 9.543 3.248 11.747 -1.3255 0.9298 0.8039 46669TIP3 OH2 5111 9.929 10.768 12.336 -0.1244 0.1106 0.5145 46669TIP3 H1 5112 9.885 10.852 12.345 -0.4875 -0.0318 0.1303 46669TIP3 H2 5113 10.012 10.789 12.294 0.7290 0.5340 2.3257 46670TIP3 OH2 5114 1.825 10.362 1.271 0.2248 0.1140 -0.3591 46670TIP3 H1 5115 1.858 10.332 1.355 1.0266 1.9477 0.0315 46670TIP3 H2 5116 1.840 10.289 1.212 -1.0084 -1.4796 1.2016 46671TIP3 OH2 5117 0.250 2.309 11.169 -0.0803 0.1114 0.4584 46671TIP3 H1 5118 0.280 2.220 11.150 -0.6224 0.3280 -1.6693 46671TIP3 H2 5119 0.326 2.351 11.210 -0.3684 -1.7648 3.1435 46672TIP3 OH2 5120 8.911 10.805 12.662 -0.7031 -0.0203 0.9476 46672TIP3 H1 5121 8.887 10.814 12.570 -0.4941 -0.1337 0.8805 46672TIP3 H2 5122 8.850 10.862 12.709 -0.2087 0.7563 0.6576 46673TIP3 OH2 5123 9.906 2.427 9.063 -0.4315 0.1247 -0.0419 46673TIP3 H1 5124 9.906 2.518 9.092 -1.3743 -0.0455 0.5504 46673TIP3 H2 5125 9.980 2.387 9.108 -1.4508 0.0373 1.6485 46674TIP3 OH2 5126 2.779 4.011 4.279 -0.3684 0.3184 -0.1681 46674TIP3 H1 5127 2.820 4.056 4.205 -1.6703 0.6686 -0.6986 46674TIP3 H2 5128 2.739 4.080 4.331 -1.1618 -0.0989 -0.2127 46675TIP3 OH2 5129 7.228 4.702 5.067 0.2294 0.2712 0.6033 46675TIP3 H1 5130 7.180 4.620 5.052 2.2535 -0.8109 -0.3891 46675TIP3 H2 5131 7.173 4.769 5.028 0.3185 -1.1683 -2.2927 46676TIP3 OH2 5132 1.094 2.028 8.973 0.4728 -0.1183 -0.1522 46676TIP3 H1 5133 1.188 2.026 8.991 0.1666 0.2044 1.6927 46676TIP3 H2 5134 1.084 2.095 8.906 1.4729 0.5467 0.3404 46677TIP3 OH2 5135 7.234 9.599 10.462 0.0653 -0.4299 -0.5044 46677TIP3 H1 5136 7.308 9.550 10.498 2.0348 2.3708 -0.4186 46677TIP3 H2 5137 7.185 9.629 10.539 0.5589 0.1740 -0.4219 46678TIP3 OH2 5138 10.111 4.850 4.808 -0.2761 0.2928 -0.7620 46678TIP3 H1 5139 10.106 4.928 4.864 -1.6597 -0.0997 -0.2948 46678TIP3 H2 5140 10.072 4.780 4.861 -0.1167 -0.4570 -1.6134 46679TIP3 OH2 5141 4.488 4.538 1.997 0.8241 0.2412 -0.4401 46679TIP3 H1 5142 4.452 4.574 2.078 -0.5706 2.4623 -1.9337 46679TIP3 H2 5143 4.577 4.573 1.993 0.6335 0.7594 -0.2325 46680TIP3 OH2 5144 8.021 12.131 5.419 -0.5299 -0.2638 0.2037 46680TIP3 H1 5145 7.991 12.211 5.376 -1.8280 -0.9797 -0.2613 46680TIP3 H2 5146 8.117 12.138 5.418 -0.6023 1.8718 1.2957 46681TIP3 OH2 5147 5.364 12.131 0.376 0.8409 -0.6530 -0.6170 46681TIP3 H1 5148 5.305 12.075 0.428 1.7837 0.7973 2.2277 46681TIP3 H2 5149 5.450 12.090 0.384 1.1790 0.1235 -0.1550 46682TIP3 OH2 5150 10.385 7.569 0.960 0.7339 -0.1767 -0.4962 46682TIP3 H1 5151 10.424 7.532 0.881 -0.6935 -1.4971 -0.6263 46682TIP3 H2 5152 10.452 7.629 0.993 2.0379 -0.8410 -1.7854 46683TIP3 OH2 5153 4.727 0.300 9.993 -0.0843 0.1681 -0.0416 46683TIP3 H1 5154 4.690 0.229 10.045 -0.9372 -0.4441 -1.4328 46683TIP3 H2 5155 4.668 0.309 9.918 0.2605 2.0547 -0.1363 46684TIP3 OH2 5156 11.350 7.189 9.644 -0.6553 -0.1502 0.0771 46684TIP3 H1 5157 11.357 7.175 9.550 1.4755 -3.7540 0.6224 46684TIP3 H2 5158 11.300 7.114 9.676 -0.2469 0.3480 1.9935 46685TIP3 OH2 5159 8.728 10.972 12.031 -0.5998 -0.2366 0.5060 46685TIP3 H1 5160 8.755 10.888 12.067 0.4195 0.6814 1.9926 46685TIP3 H2 5161 8.713 10.954 11.938 1.8976 -1.5740 0.2681 46686TIP3 OH2 5162 5.569 2.457 13.472 -1.2582 -0.7364 0.2063 46686TIP3 H1 5163 5.516 2.383 13.501 -2.3686 -0.0020 0.1253 46686TIP3 H2 5164 5.512 2.505 13.412 0.6604 -1.7357 -2.6262 46687TIP3 OH2 5165 9.413 11.183 3.505 -0.2083 -0.2809 0.0370 46687TIP3 H1 5166 9.359 11.226 3.439 -1.0877 -2.6615 -0.8964 46687TIP3 H2 5167 9.397 11.233 3.585 -3.4454 -0.5415 -0.3100 46688TIP3 OH2 5168 6.126 0.522 3.252 -0.5227 -0.1338 0.4444 46688TIP3 H1 5169 6.219 0.545 3.256 -0.4094 -0.2572 -1.0458 46688TIP3 H2 5170 6.125 0.427 3.260 -0.5057 -0.1483 0.2759 46689TIP3 OH2 5171 11.522 2.291 13.212 -0.1038 0.7344 0.1225 46689TIP3 H1 5172 11.521 2.354 13.141 -0.5960 1.4138 0.7256 46689TIP3 H2 5173 11.596 2.233 13.191 -0.9707 0.1819 -1.5575 46690TIP3 OH2 5174 2.710 4.553 2.990 0.3992 -0.6268 -0.1946 46690TIP3 H1 5175 2.641 4.543 2.924 -0.9364 -1.4345 1.2627 46690TIP3 H2 5176 2.718 4.648 3.001 -0.2714 -0.5150 -0.5983 46691TIP3 OH2 5177 0.119 7.736 2.469 0.0353 -0.1759 -0.2963 46691TIP3 H1 5178 0.131 7.831 2.457 0.4771 -0.3759 -1.5802 46691TIP3 H2 5179 0.027 7.727 2.492 -0.5731 0.4224 -2.2677 46692TIP3 OH2 5180 8.451 0.628 12.439 0.3596 0.2533 -0.3077 46692TIP3 H1 5181 8.392 0.690 12.397 1.3783 1.2617 -0.2796 46692TIP3 H2 5182 8.393 0.564 12.480 -0.7997 2.3348 1.4684 46693TIP3 OH2 5183 5.328 5.149 10.024 -0.0673 0.1019 0.4321 46693TIP3 H1 5184 5.393 5.219 10.026 -0.4344 0.4332 0.8555 46693TIP3 H2 5185 5.247 5.193 9.996 -0.1079 -0.3106 -0.1113 46694TIP3 OH2 5186 11.335 1.121 4.360 -0.0582 0.4278 0.4963 46694TIP3 H1 5187 11.421 1.161 4.348 0.4608 -0.9327 -0.6356 46694TIP3 H2 5188 11.342 1.073 4.442 -0.6373 2.4082 1.7812 46695TIP3 OH2 5189 11.635 6.551 1.822 0.0282 0.2446 0.3868 46695TIP3 H1 5190 11.604 6.585 1.906 -1.1888 -1.2673 0.5806 46695TIP3 H2 5191 11.577 6.591 1.757 0.4413 0.7648 0.3300 46696TIP3 OH2 5192 10.506 7.785 11.904 0.4524 0.7288 -0.0981 46696TIP3 H1 5193 10.535 7.698 11.879 -0.2403 0.5412 -0.2738 46696TIP3 H2 5194 10.467 7.773 11.991 -1.2902 0.4932 -0.8659 46697TIP3 OH2 5195 2.550 3.757 14.022 -0.0958 0.2862 0.3966 46697TIP3 H1 5196 2.592 3.833 14.062 -0.3507 0.2150 0.8024 46697TIP3 H2 5197 2.458 3.766 14.046 -0.0601 -0.3782 0.8076 46698TIP3 OH2 5198 1.783 12.061 0.278 0.3049 0.2519 -0.2484 46698TIP3 H1 5199 1.795 11.986 0.336 -0.8721 0.2703 0.0588 46698TIP3 H2 5200 1.713 12.034 0.218 -0.1381 1.0944 -0.1308 46699TIP3 OH2 5201 0.614 11.902 14.070 0.4460 0.0889 0.6722 46699TIP3 H1 5202 0.537 11.952 14.042 3.0765 3.4801 -1.1846 46699TIP3 H2 5203 0.629 11.930 14.160 1.0150 1.6034 0.1392 46700TIP3 OH2 5204 7.589 7.096 3.279 0.1090 -0.4192 -0.2479 46700TIP3 H1 5205 7.544 7.180 3.266 0.8202 -0.0057 -0.0412 46700TIP3 H2 5206 7.682 7.117 3.271 0.2418 -1.4306 -1.5709 46701TIP3 OH2 5207 5.994 1.523 1.874 -0.3305 -0.4773 -0.0080 46701TIP3 H1 5208 6.064 1.461 1.894 0.0307 0.0033 0.2354 46701TIP3 H2 5209 6.037 1.592 1.824 -0.5063 0.1139 0.6395 46702TIP3 OH2 5210 2.337 12.199 2.542 -0.3986 0.1977 0.3298 46702TIP3 H1 5211 2.248 12.188 2.508 -0.3183 -0.2563 0.2635 46702TIP3 H2 5212 2.374 0.008 2.489 -1.6314 2.3605 2.1354 46703TIP3 OH2 5213 0.610 7.253 13.378 -0.6660 -0.6493 -0.4117 46703TIP3 H1 5214 0.672 7.214 13.440 -1.3222 0.1716 0.7909 46703TIP3 H2 5215 0.537 7.191 13.375 -0.7202 -0.5931 -0.2221 46704TIP3 OH2 5216 10.160 3.709 0.116 -0.7040 0.2863 0.1433 46704TIP3 H1 5217 10.113 3.793 0.120 0.4429 1.0428 -1.0611 46704TIP3 H2 5218 10.250 3.731 0.141 -0.5886 -0.7682 0.6829 46705TIP3 OH2 5219 9.717 10.491 3.398 -0.4093 0.7242 0.1461 46705TIP3 H1 5220 9.676 10.404 3.393 1.4385 -0.1521 -0.5166 46705TIP3 H2 5221 9.658 10.548 3.349 0.1399 -0.9205 -2.6346 46706TIP3 OH2 5222 1.473 1.977 2.248 -0.1701 -0.3760 0.0679 46706TIP3 H1 5223 1.505 2.051 2.300 -1.4911 -0.3039 0.8326 46706TIP3 H2 5224 1.433 2.016 2.171 0.8335 -0.4213 -0.4896 46707TIP3 OH2 5225 2.103 11.763 0.416 0.0838 0.4893 -0.0127 46707TIP3 H1 5226 2.148 11.696 0.468 0.7364 1.1216 0.2496 46707TIP3 H2 5227 2.165 11.836 0.412 0.0540 0.4640 -1.6830 46708TIP3 OH2 5228 6.945 5.305 9.019 -0.1297 0.2161 0.5075 46708TIP3 H1 5229 6.988 5.260 8.947 -0.2100 0.6291 0.1964 46708TIP3 H2 5230 6.855 5.272 9.019 -0.2012 0.4067 0.2505 46709TIP3 OH2 5231 10.512 6.168 3.519 0.2824 -0.4886 -0.1986 46709TIP3 H1 5232 10.535 6.252 3.559 -0.8573 0.2936 -1.0949 46709TIP3 H2 5233 10.555 6.102 3.573 0.6355 0.6421 0.9399 46710TIP3 OH2 5234 1.138 5.255 0.804 0.0193 -0.0091 0.0662 46710TIP3 H1 5235 1.207 5.243 0.869 0.7850 -1.4337 -0.9443 46710TIP3 H2 5236 1.083 5.325 0.839 1.1075 0.1059 1.6266 46711TIP3 OH2 5237 3.822 5.372 0.312 -0.4863 0.3788 0.1283 46711TIP3 H1 5238 3.852 5.391 0.401 -1.3871 -1.1727 0.7973 46711TIP3 H2 5239 3.732 5.342 0.322 -1.7345 3.0736 -1.6567 46712TIP3 OH2 5240 9.343 3.790 4.207 0.1995 0.6415 0.0334 46712TIP3 H1 5241 9.294 3.775 4.288 1.3241 -0.2704 0.5691 46712TIP3 H2 5242 9.277 3.816 4.143 -0.7296 1.2297 1.1976 46713TIP3 OH2 5243 10.886 8.295 9.025 -1.1797 0.0272 0.1291 46713TIP3 H1 5244 10.800 8.334 9.038 -0.5959 1.0058 1.1692 46713TIP3 H2 5245 10.948 8.365 9.043 -0.1475 -0.6183 -0.7566 46714TIP3 OH2 5246 11.034 5.181 2.594 0.3876 -0.3181 -0.0573 46714TIP3 H1 5247 10.956 5.189 2.650 -0.6963 0.8128 -1.6415 46714TIP3 H2 5248 11.000 5.181 2.505 2.2778 2.9660 -0.9739 46715TIP3 OH2 5249 4.415 3.085 12.219 0.5904 -0.4611 0.2877 46715TIP3 H1 5250 4.482 3.129 12.166 0.6686 0.8736 1.4153 46715TIP3 H2 5251 4.339 3.078 12.161 0.6679 0.9710 -0.0388 46716TIP3 OH2 5252 12.196 0.747 12.514 -0.2085 -0.2993 0.4543 46716TIP3 H1 5253 12.182 0.833 12.553 -1.1827 -1.1250 1.9975 46716TIP3 H2 5254 12.258 0.704 12.572 0.0641 -0.7517 -0.1616 46717TIP3 OH2 5255 0.373 0.372 12.381 -0.4397 0.2796 -0.4786 46717TIP3 H1 5256 0.461 0.383 12.345 -0.2562 -1.1708 -0.5259 46717TIP3 H2 5257 0.323 0.446 12.347 0.6904 0.9612 -0.6741 46718TIP3 OH2 5258 8.150 6.670 12.987 0.6565 0.1012 -0.3828 46718TIP3 H1 5259 8.108 6.622 13.058 -0.9976 -0.4378 -1.6427 46718TIP3 H2 5260 8.244 6.654 12.998 0.4939 0.4830 1.9401 46719TIP3 OH2 5261 2.808 9.671 3.673 0.5103 0.3290 0.0946 46719TIP3 H1 5262 2.773 9.686 3.585 0.5885 -1.0146 -0.1824 46719TIP3 H2 5263 2.811 9.576 3.682 -1.8030 0.3497 2.4562 46720TIP3 OH2 5264 1.266 11.832 2.461 0.1857 0.1541 0.4277 46720TIP3 H1 5265 1.225 11.910 2.423 -0.7879 -1.2495 -1.5518 46720TIP3 H2 5266 1.322 11.867 2.531 -0.1881 2.6208 -0.3889 46721TIP3 OH2 5267 0.918 6.350 9.851 0.5422 -0.3760 0.4392 46721TIP3 H1 5268 1.007 6.331 9.820 -0.1124 -0.5877 -1.4199 46721TIP3 H2 5269 0.899 6.437 9.817 -0.4123 -0.8582 -0.3188 46722TIP3 OH2 5270 11.241 9.505 11.515 -0.6685 -0.1072 0.1563 46722TIP3 H1 5271 11.176 9.557 11.467 0.8432 1.5584 -0.2066 46722TIP3 H2 5272 11.263 9.433 11.457 0.5667 1.4478 -1.4261 46723TIP3 OH2 5273 9.888 5.247 2.127 0.1339 -0.0452 0.3237 46723TIP3 H1 5274 9.913 5.338 2.112 1.6724 -0.6675 -1.1847 46723TIP3 H2 5275 9.793 5.247 2.117 0.3423 0.9296 -2.8921 46724TIP3 OH2 5276 3.755 10.094 12.704 -0.3491 -0.4683 -0.7331 46724TIP3 H1 5277 3.719 10.049 12.628 -0.5425 1.5271 -1.8912 46724TIP3 H2 5278 3.818 10.156 12.667 -0.4847 0.5859 0.7380 46725TIP3 OH2 5279 11.114 0.267 12.075 -0.0288 0.0400 -0.0576 46725TIP3 H1 5280 11.057 0.298 12.146 -0.1368 1.0221 -0.5665 46725TIP3 H2 5281 11.081 0.179 12.056 -0.0623 -0.2049 1.0359 46726TIP3 OH2 5282 7.166 5.035 5.352 -0.4519 -0.2349 -0.1754 46726TIP3 H1 5283 7.229 4.985 5.300 1.9267 1.8216 0.5131 46726TIP3 H2 5284 7.142 4.977 5.425 1.2349 -0.8356 -0.0680 46727TIP3 OH2 5285 1.255 7.775 12.434 -0.1657 1.0709 -0.1989 46727TIP3 H1 5286 1.205 7.777 12.352 -0.0962 0.5045 -0.2601 46727TIP3 H2 5287 1.249 7.684 12.463 0.6866 1.0353 -0.1166 46728TIP3 OH2 5288 2.813 3.242 1.365 0.0931 0.0348 -0.0769 46728TIP3 H1 5289 2.784 3.158 1.330 2.6698 -0.1973 -1.9294 46728TIP3 H2 5290 2.858 3.220 1.447 0.2766 -0.3335 -0.2748 46729TIP3 OH2 5291 1.922 1.777 0.443 -0.3806 -0.8478 0.0228 46729TIP3 H1 5292 1.957 1.810 0.360 2.8497 -3.2859 0.2265 46729TIP3 H2 5293 1.850 1.720 0.417 -0.1277 -0.7273 -0.9976 46730TIP3 OH2 5294 1.840 5.781 13.760 -0.0205 0.2484 0.0293 46730TIP3 H1 5295 1.773 5.848 13.752 -0.5420 -0.1977 0.5960 46730TIP3 H2 5296 1.802 5.715 13.818 0.5617 -0.4377 -0.3452 46731TIP3 OH2 5297 6.533 4.302 3.476 -0.4356 -0.5184 -0.5733 46731TIP3 H1 5298 6.538 4.307 3.380 1.7907 -0.9603 -0.5407 46731TIP3 H2 5299 6.537 4.394 3.504 0.1282 -0.4438 -0.8790 46732TIP3 OH2 5300 12.037 9.232 4.984 -0.2094 -0.0122 0.1747 46732TIP3 H1 5301 12.038 9.187 4.899 -2.2496 -0.2286 0.2106 46732TIP3 H2 5302 11.972 9.301 4.974 0.2558 0.6115 1.2778 46733TIP3 OH2 5303 2.684 11.074 3.625 -0.1197 0.2420 -0.3604 46733TIP3 H1 5304 2.741 11.067 3.548 -0.1263 1.0341 -0.4401 46733TIP3 H2 5305 2.599 11.100 3.590 -0.4284 -0.5011 -0.1934 46734TIP3 OH2 5306 7.278 6.467 0.793 0.5426 0.5617 -0.6394 46734TIP3 H1 5307 7.242 6.402 0.854 -0.6735 0.1870 -1.6991 46734TIP3 H2 5308 7.225 6.545 0.807 0.0643 0.3845 -1.3837 46735TIP3 OH2 5309 11.470 7.484 14.055 -0.6099 -0.2721 -0.2668 46735TIP3 H1 5310 11.526 7.429 14.110 -0.9039 -1.3855 -1.0489 46735TIP3 H2 5311 11.523 7.561 14.037 0.7356 -1.3583 -1.0889 46736TIP3 OH2 5312 8.916 1.801 1.784 -0.2280 -0.3076 -0.1547 46736TIP3 H1 5313 8.951 1.881 1.744 0.6500 0.4750 2.0355 46736TIP3 H2 5314 8.985 1.736 1.772 -0.5091 -0.4635 -1.0119 46737TIP3 OH2 5315 9.671 4.346 2.917 0.1905 -0.1314 -0.3675 46737TIP3 H1 5316 9.748 4.295 2.944 -0.8309 -3.5929 -3.1055 46737TIP3 H2 5317 9.597 4.300 2.956 -0.6794 2.0326 0.6892 46738TIP3 OH2 5318 9.396 6.917 2.583 -0.8335 0.8303 0.1205 46738TIP3 H1 5319 9.476 6.964 2.563 -0.1947 0.0143 0.6819 46738TIP3 H2 5320 9.328 6.962 2.533 0.3036 0.2616 -2.0825 46739TIP3 OH2 5321 6.546 1.987 11.357 -0.1866 0.2090 0.1949 46739TIP3 H1 5322 6.625 1.969 11.408 0.7212 4.0313 0.4278 46739TIP3 H2 5323 6.576 1.988 11.266 0.1862 1.9704 0.3049 46740TIP3 OH2 5324 11.078 4.637 1.613 0.2836 -0.1045 0.0535 46740TIP3 H1 5325 11.172 4.645 1.630 0.4938 -1.8172 -0.0663 46740TIP3 H2 5326 11.044 4.588 1.688 -0.5626 0.6585 0.1827 46741TIP3 OH2 5327 0.215 2.512 12.523 0.1457 -0.3663 0.5127 46741TIP3 H1 5328 0.195 2.459 12.446 -1.6758 0.9592 0.0061 46741TIP3 H2 5329 0.309 2.500 12.536 0.4134 -1.0268 -1.6096 46742TIP3 OH2 5330 5.274 4.811 4.729 0.2960 -0.2845 -0.0116 46742TIP3 H1 5331 5.369 4.817 4.727 0.3080 -0.3786 -2.0770 46742TIP3 H2 5332 5.255 4.719 4.746 0.6001 -0.4650 -0.6374 46743TIP3 OH2 5333 0.540 5.051 1.376 0.2021 0.0474 0.1356 46743TIP3 H1 5334 0.588 4.968 1.380 0.3485 0.1621 0.9656 46743TIP3 H2 5335 0.480 5.047 1.451 -0.7450 0.1159 -0.5984 46744TIP3 OH2 5336 6.942 4.852 12.598 -0.2638 -0.0015 -0.0208 46744TIP3 H1 5337 6.874 4.856 12.666 -0.5058 0.4323 -0.2834 46744TIP3 H2 5338 6.912 4.913 12.531 0.0925 -0.2518 -0.4108 46745TIP3 OH2 5339 1.060 2.193 3.210 -0.2563 -0.0392 0.2891 46745TIP3 H1 5340 1.045 2.155 3.297 -0.5728 -0.7590 -0.0692 46745TIP3 H2 5341 0.978 2.238 3.189 -1.3666 -2.4158 -0.8872 46746TIP3 OH2 5342 2.679 10.980 5.236 0.0649 0.1629 0.5678 46746TIP3 H1 5343 2.616 11.052 5.224 -0.3289 -0.2114 0.3431 46746TIP3 H2 5344 2.681 10.966 5.331 -2.4608 -1.7650 0.4356 46747TIP3 OH2 5345 7.339 10.296 13.735 0.2641 0.5201 -0.3045 46747TIP3 H1 5346 7.398 10.358 13.777 -0.1055 -0.3854 1.6955 46747TIP3 H2 5347 7.396 10.230 13.696 0.6247 1.4966 -1.4670 46748TIP3 OH2 5348 4.759 0.666 4.633 0.0487 -0.0763 -0.1630 46748TIP3 H1 5349 4.803 0.749 4.652 -1.3955 0.4810 0.9294 46748TIP3 H2 5350 4.796 0.638 4.550 1.6666 0.8920 0.1894 46749TIP3 OH2 5351 10.737 3.243 3.296 0.2037 0.1294 -0.2633 46749TIP3 H1 5352 10.736 3.336 3.320 0.1025 0.2317 -0.6482 46749TIP3 H2 5353 10.691 3.199 3.368 -2.1821 0.7071 -1.3188 46750TIP3 OH2 5354 3.394 1.881 12.095 0.1042 0.4614 -0.5485 46750TIP3 H1 5355 3.466 1.849 12.040 -0.4882 0.0498 -1.1045 46750TIP3 H2 5356 3.360 1.803 12.138 -0.8524 0.4269 -1.3168 46751TIP3 OH2 5357 7.461 0.490 0.272 -0.3295 0.3446 0.1733 46751TIP3 H1 5358 7.439 0.457 0.185 0.0093 0.9441 -0.1474 46751TIP3 H2 5359 7.553 0.513 0.266 -0.6047 1.5289 0.3173 46752TIP3 OH2 5360 9.545 2.572 1.356 -0.7642 0.1348 -0.4200 46752TIP3 H1 5361 9.466 2.623 1.341 -0.7564 0.0720 -0.6769 46752TIP3 H2 5362 9.537 2.539 1.446 0.0868 2.1252 0.4387 46753TIP3 OH2 5363 3.667 3.238 13.120 -0.1443 -0.4920 1.0022 46753TIP3 H1 5364 3.737 3.230 13.185 -0.0907 -2.1920 0.7853 46753TIP3 H2 5365 3.708 3.283 13.046 0.4747 -0.7080 1.2074 46754TIP3 OH2 5366 7.257 5.859 9.931 -0.1345 -0.7156 -0.0608 46754TIP3 H1 5367 7.236 5.893 9.844 2.1122 -0.4380 -0.5524 46754TIP3 H2 5368 7.258 5.764 9.919 0.1770 -0.6783 -0.3444 46755TIP3 OH2 5369 9.994 0.543 9.640 -0.0875 0.2455 -0.0114 46755TIP3 H1 5370 9.912 0.506 9.670 -0.6669 1.5557 0.0822 46755TIP3 H2 5371 9.980 0.638 9.641 0.8864 0.4452 -1.4898 46756TIP3 OH2 5372 4.291 7.694 11.012 -0.8829 0.7920 0.0534 46756TIP3 H1 5373 4.309 7.782 10.978 -2.2440 0.8996 -0.4765 46756TIP3 H2 5374 4.376 7.662 11.042 0.1667 1.2631 -2.1628 46757TIP3 OH2 5375 5.200 3.597 11.370 0.4095 -0.2128 -0.5460 46757TIP3 H1 5376 5.128 3.660 11.377 2.4182 2.3173 -1.2678 46757TIP3 H2 5377 5.158 3.511 11.383 -2.4258 1.2333 0.7389 46758TIP3 OH2 5378 8.758 7.360 10.484 -0.4368 -0.7426 -0.0147 46758TIP3 H1 5379 8.800 7.299 10.422 0.4320 -2.0609 1.7653 46758TIP3 H2 5380 8.796 7.337 10.569 0.9352 3.2093 0.6084 46759TIP3 OH2 5381 3.076 10.036 2.386 -0.5195 0.4386 0.0562 46759TIP3 H1 5382 3.148 10.009 2.443 -1.5332 -0.0858 1.1512 46759TIP3 H2 5383 3.006 10.062 2.447 -0.5434 3.0403 -0.9454 46760TIP3 OH2 5384 3.872 10.825 2.860 0.5517 -0.1940 0.2319 46760TIP3 H1 5385 3.837 10.801 2.774 -1.6787 0.9164 0.7479 46760TIP3 H2 5386 3.893 10.741 2.902 0.8290 -0.7850 -1.0529 46761TIP3 OH2 5387 1.387 0.266 3.909 -0.6776 0.2157 0.6437 46761TIP3 H1 5388 1.395 0.183 3.956 -0.3293 0.5628 1.2060 46761TIP3 H2 5389 1.389 0.242 3.816 1.5925 -0.2417 0.7484 46762TIP3 OH2 5390 5.330 5.221 1.821 -0.2647 -0.2619 -0.2583 46762TIP3 H1 5391 5.377 5.194 1.899 -0.2934 -0.7931 -0.4195 46762TIP3 H2 5392 5.347 5.152 1.757 0.1153 0.3854 -0.8654 46763TIP3 OH2 5393 11.381 1.818 2.375 -0.0499 -0.0458 -0.2890 46763TIP3 H1 5394 11.309 1.761 2.347 -0.1164 -0.1458 0.0777 46763TIP3 H2 5395 11.355 1.848 2.462 0.9144 -1.0382 0.3649 46764TIP3 OH2 5396 8.636 7.842 1.537 -0.0811 -0.5351 -0.1347 46764TIP3 H1 5397 8.625 7.793 1.456 -1.9769 1.3722 -1.1372 46764TIP3 H2 5398 8.569 7.806 1.596 -1.9213 1.1354 -1.0924 46765TIP3 OH2 5399 8.004 8.686 1.677 0.2099 0.2170 0.6132 46765TIP3 H1 5400 8.075 8.627 1.650 -0.8097 -0.4262 -0.7956 46765TIP3 H2 5401 7.946 8.631 1.730 -0.5861 0.0122 -0.4489 46766TIP3 OH2 5402 6.066 3.114 4.092 0.1438 0.7338 0.3147 46766TIP3 H1 5403 6.064 3.183 4.026 0.5884 0.2863 -0.1775 46766TIP3 H2 5404 6.038 3.035 4.046 2.7871 -0.1137 -0.0071 46767TIP3 OH2 5405 11.410 1.004 5.510 -0.2901 0.0672 -0.4157 46767TIP3 H1 5406 11.394 1.008 5.604 0.4658 -0.1046 -0.2750 46767TIP3 H2 5407 11.447 0.917 5.495 1.5483 0.8168 -0.5336 46768TIP3 OH2 5408 2.206 10.516 13.485 0.1518 -0.2113 0.0801 46768TIP3 H1 5409 2.159 10.482 13.409 -1.5346 0.7765 0.6299 46768TIP3 H2 5410 2.212 10.610 13.469 2.6214 -0.3515 -0.2866 46769TIP3 OH2 5411 1.288 2.725 1.471 0.4889 0.0044 0.3339 46769TIP3 H1 5412 1.224 2.737 1.540 -0.5748 0.7377 -0.7292 46769TIP3 H2 5413 1.267 2.794 1.407 3.0694 1.0510 0.4869 46770TIP3 OH2 5414 10.261 0.792 10.543 -0.3193 -0.1106 -0.0740 46770TIP3 H1 5415 10.301 0.879 10.541 1.4520 -0.9069 -0.4233 46770TIP3 H2 5416 10.194 0.798 10.612 0.1292 1.3665 0.2608 46771TIP3 OH2 5417 8.290 3.098 1.391 -0.0991 0.1421 -0.1109 46771TIP3 H1 5418 8.318 3.028 1.450 0.7639 1.6076 1.2852 46771TIP3 H2 5419 8.221 3.058 1.338 1.5220 -2.2748 -0.5829 46772TIP3 OH2 5420 6.591 11.673 9.376 0.4394 -0.0562 -0.2248 46772TIP3 H1 5421 6.504 11.682 9.415 0.8189 1.0854 0.3944 46772TIP3 H2 5422 6.575 11.671 9.282 -0.3508 -1.1307 -0.0936 46773TIP3 OH2 5423 1.137 6.700 8.864 0.3719 -0.6247 0.4437 46773TIP3 H1 5424 1.165 6.736 8.949 2.9666 -0.1247 -0.5366 46773TIP3 H2 5425 1.101 6.614 8.886 1.1762 -0.6020 2.0306 46774TIP3 OH2 5426 7.191 10.419 2.395 -0.5926 0.5423 -0.1708 46774TIP3 H1 5427 7.153 10.334 2.419 0.5563 0.2509 0.6768 46774TIP3 H2 5428 7.212 10.461 2.478 3.8006 -0.6469 -0.4435 46775TIP3 OH2 5429 11.432 0.985 1.200 0.3177 0.3274 0.7763 46775TIP3 H1 5430 11.514 0.994 1.151 0.2716 1.5772 0.8990 46775TIP3 H2 5431 11.366 0.969 1.133 -0.2966 5.1128 -0.1349 46776TIP3 OH2 5432 11.468 1.056 9.923 -0.0603 -0.4703 -0.4293 46776TIP3 H1 5433 11.446 0.993 9.992 1.3619 -0.6280 -0.0773 46776TIP3 H2 5434 11.463 1.006 9.842 0.9151 -1.0298 -0.1651 46777TIP3 OH2 5435 2.240 2.647 10.795 0.9071 -0.3611 -0.3802 46777TIP3 H1 5436 2.263 2.580 10.731 0.3072 -0.2504 -0.7245 46777TIP3 H2 5437 2.166 2.609 10.843 -0.6695 0.7460 -1.8047 46778TIP3 OH2 5438 11.219 1.062 12.262 -0.3804 0.1286 0.1310 46778TIP3 H1 5439 11.158 1.033 12.194 -0.4127 -0.0886 0.2528 46778TIP3 H2 5440 11.232 0.985 12.317 1.2446 -0.2963 -0.7946 46779TIP3 OH2 5441 8.301 6.094 11.859 0.5254 0.3831 -0.1105 46779TIP3 H1 5442 8.387 6.126 11.831 0.7482 -0.2523 -0.1779 46779TIP3 H2 5443 8.292 6.010 11.814 -0.6215 0.9536 -0.9900 46780TIP3 OH2 5444 2.740 10.468 2.879 1.0429 -0.0771 0.6621 46780TIP3 H1 5445 2.650 10.459 2.847 0.8878 0.0979 1.0482 46780TIP3 H2 5446 2.781 10.384 2.858 0.4020 -0.6721 1.7095 46781TIP3 OH2 5447 11.604 5.747 1.566 -0.5345 0.0993 -0.1454 46781TIP3 H1 5448 11.626 5.669 1.514 -2.0597 0.1207 -0.8733 46781TIP3 H2 5449 11.558 5.713 1.643 -1.9063 0.3043 -0.8529 46782TIP3 OH2 5450 8.575 7.817 12.813 0.2953 -0.2135 -0.1718 46782TIP3 H1 5451 8.661 7.823 12.854 0.0461 -1.8627 0.6932 46782TIP3 H2 5452 8.518 7.869 12.869 0.5209 0.0429 -0.1755 46783TIP3 OH2 5453 6.956 7.382 1.075 -0.0113 -0.6304 -0.5403 46783TIP3 H1 5454 6.974 7.404 1.167 -0.8412 -0.2621 -0.4567 46783TIP3 H2 5455 7.016 7.438 1.025 -0.8539 0.5454 -0.2750 46784TIP3 OH2 5456 2.249 7.079 11.539 -0.3445 0.1778 -0.5617 46784TIP3 H1 5457 2.288 7.146 11.597 0.3396 -0.3841 -0.3588 46784TIP3 H2 5458 2.157 7.076 11.565 -0.7052 1.9969 -1.4833 46785TIP3 OH2 5459 11.340 12.194 13.510 0.1334 0.1034 -0.6075 46785TIP3 H1 5460 11.257 12.229 13.543 -0.1120 -1.1302 0.1195 46785TIP3 H2 5461 11.398 0.009 13.510 -0.9681 0.9866 -1.0977 46786TIP3 OH2 5462 4.556 8.828 8.979 -0.3162 0.4593 0.4533 46786TIP3 H1 5463 4.488 8.815 9.045 -0.2625 1.5549 0.7400 46786TIP3 H2 5464 4.602 8.745 8.975 -2.3341 -0.7080 -0.5229 46787TIP3 OH2 5465 2.606 0.429 1.077 -0.4312 -0.2759 -0.1104 46787TIP3 H1 5466 2.589 0.524 1.081 -0.7129 -0.1965 -2.2345 46787TIP3 H2 5467 2.661 0.418 1.000 0.7903 -1.7186 0.9328 46788TIP3 OH2 5468 0.640 9.768 2.160 -0.1503 0.4986 -0.1547 46788TIP3 H1 5469 0.675 9.854 2.182 1.1644 0.1273 -0.6693 46788TIP3 H2 5470 0.556 9.786 2.118 -1.2636 1.3617 2.2392 46789TIP3 OH2 5471 4.151 2.356 13.404 0.1074 0.3704 0.5068 46789TIP3 H1 5472 4.212 2.375 13.474 0.6976 -4.7436 1.8146 46789TIP3 H2 5473 4.068 2.337 13.449 -0.1230 -0.7829 -0.3555 46790TIP3 OH2 5474 1.897 0.698 1.171 0.5140 -0.6306 -0.4420 46790TIP3 H1 5475 1.904 0.699 1.075 0.6190 -0.4592 -0.4339 46790TIP3 H2 5476 1.807 0.728 1.188 -0.0278 -2.1206 -0.5239 46791TIP3 OH2 5477 9.841 8.836 1.943 0.1428 0.3549 -0.1077 46791TIP3 H1 5478 9.773 8.789 1.895 0.0785 0.7497 -0.4095 46791TIP3 H2 5479 9.886 8.768 1.993 0.9037 -0.2539 -1.5357 46792TIP3 OH2 5480 9.399 1.373 12.589 -0.1690 -0.3017 0.2545 46792TIP3 H1 5481 9.311 1.352 12.618 -0.5381 0.8905 0.0521 46792TIP3 H2 5482 9.438 1.288 12.566 -0.9994 -0.9107 1.0224 46793TIP3 OH2 5483 11.578 11.997 12.883 0.3059 0.9009 0.0323 46793TIP3 H1 5484 11.487 11.969 12.884 0.4078 0.5706 0.2270 46793TIP3 H2 5485 11.607 11.983 12.793 0.0977 1.2305 -0.0872 46794TIP3 OH2 5486 4.777 5.621 3.733 -0.2320 -0.3476 0.4695 46794TIP3 H1 5487 4.871 5.634 3.721 -0.3189 -0.2157 -0.0988 46794TIP3 H2 5488 4.741 5.618 3.644 -0.7755 -0.3219 0.6811 46795TIP3 OH2 5489 3.144 9.310 5.124 0.5002 -0.5642 0.4810 46795TIP3 H1 5490 3.160 9.313 5.218 -0.8225 -1.0745 0.7471 46795TIP3 H2 5491 3.116 9.220 5.107 1.0320 -0.5665 -0.4666 46796TIP3 OH2 5492 1.728 10.751 11.827 -0.1081 0.0924 -0.7590 46796TIP3 H1 5493 1.700 10.834 11.867 -0.2636 -0.0687 -0.5356 46796TIP3 H2 5494 1.660 10.731 11.763 -1.1025 -0.8610 0.5445 46797TIP3 OH2 5495 10.165 9.947 8.587 0.8770 -0.1556 -0.3035 46797TIP3 H1 5496 10.160 9.938 8.492 0.4640 1.0889 -0.4247 46797TIP3 H2 5497 10.114 9.873 8.620 -1.0407 0.7047 -1.1369 46798TIP3 OH2 5498 6.092 8.492 10.406 0.1631 -0.2102 -0.4584 46798TIP3 H1 5499 6.182 8.471 10.382 1.5641 1.9097 2.3047 46798TIP3 H2 5500 6.069 8.425 10.471 0.3016 0.0569 -0.1292 46799TIP3 OH2 5501 2.923 6.288 4.882 0.1406 0.2825 -0.0232 46799TIP3 H1 5502 3.009 6.249 4.900 1.0990 2.4360 0.3637 46799TIP3 H2 5503 2.861 6.233 4.930 1.1374 -1.8280 -0.9767 46800TIP3 OH2 5504 1.334 9.397 9.887 0.3118 -0.3868 0.3384 46800TIP3 H1 5505 1.297 9.469 9.836 1.0242 -0.1746 0.1054 46800TIP3 H2 5506 1.366 9.439 9.967 0.9875 -0.3898 0.0758 46801TIP3 OH2 5507 3.069 0.100 3.441 0.1643 0.1472 -0.6276 46801TIP3 H1 5508 3.046 0.155 3.516 0.3397 0.1605 -0.5818 46801TIP3 H2 5509 3.121 0.029 3.478 0.6817 0.4298 -0.8030 46802TIP3 OH2 5510 6.199 0.839 10.453 0.0207 -0.1445 -0.5713 46802TIP3 H1 5511 6.189 0.774 10.523 1.4454 2.1326 1.9491 46802TIP3 H2 5512 6.118 0.890 10.456 -1.0127 -1.5375 -2.4165 46803TIP3 OH2 5513 4.637 3.739 11.912 0.2513 -0.1112 0.1621 46803TIP3 H1 5514 4.578 3.814 11.906 -0.9008 -1.0262 -0.2216 46803TIP3 H2 5515 4.716 3.774 11.954 -0.2419 1.3150 -0.0545 46804TIP3 OH2 5516 1.600 3.408 14.134 -0.2302 -0.1211 -0.1829 46804TIP3 H1 5517 1.643 3.347 14.193 -0.5655 -0.3867 -0.2096 46804TIP3 H2 5518 1.508 3.405 14.160 -0.0274 1.5735 0.8796 46805TIP3 OH2 5519 5.015 5.968 0.535 -0.4017 -0.1163 0.1626 46805TIP3 H1 5520 5.053 5.957 0.448 0.6853 0.8727 0.4818 46805TIP3 H2 5521 4.990 5.880 0.562 2.8020 -1.0586 0.4112 46806TIP3 OH2 5522 10.476 9.301 10.609 0.5832 -0.0690 0.2060 46806TIP3 H1 5523 10.405 9.292 10.545 -0.1742 -0.8107 1.1237 46806TIP3 H2 5524 10.471 9.393 10.637 1.2019 0.3805 -1.0892 46807TIP3 OH2 5525 2.157 11.028 11.788 0.0907 -0.4272 -0.7021 46807TIP3 H1 5526 2.246 11.029 11.821 -0.2127 0.3918 0.1452 46807TIP3 H2 5527 2.166 11.025 11.693 1.1079 2.5206 -0.7950 46808TIP3 OH2 5528 6.041 9.836 12.855 -0.5925 -0.4734 0.1925 46808TIP3 H1 5529 6.120 9.886 12.833 -2.4806 1.6201 -2.6500 46808TIP3 H2 5530 6.051 9.753 12.807 0.2048 -0.5527 0.4802 46809TIP3 OH2 5531 1.439 7.153 13.821 -0.0790 -0.2000 -0.0384 46809TIP3 H1 5532 1.532 7.129 13.823 -0.3877 -1.5206 -0.1319 46809TIP3 H2 5533 1.419 7.180 13.910 -0.0060 -1.7038 0.4700 46810TIP3 OH2 5534 12.002 10.429 5.197 0.2466 -0.4327 -0.6815 46810TIP3 H1 5535 12.058 10.390 5.130 -0.4974 -2.0768 -0.3992 46810TIP3 H2 5536 11.928 10.369 5.204 -0.9532 1.0513 -0.1787 46811TIP3 OH2 5537 1.237 1.947 2.552 0.1830 -0.3635 0.0740 46811TIP3 H1 5538 1.219 1.977 2.641 -1.7410 0.2704 -0.4756 46811TIP3 H2 5539 1.241 2.027 2.500 -1.5749 -0.8101 -0.8351 46812TIP3 OH2 5540 3.790 11.016 3.039 0.1828 0.0652 -0.1812 46812TIP3 H1 5541 3.863 10.988 3.095 0.8479 0.9188 -0.5780 46812TIP3 H2 5542 3.801 10.965 2.958 -1.2386 -1.7397 0.7227 46813TIP3 OH2 5543 6.900 4.242 3.317 -0.6495 0.5572 0.1258 46813TIP3 H1 5544 6.934 4.218 3.403 0.0714 1.4335 0.0992 46813TIP3 H2 5545 6.809 4.265 3.332 -0.9143 -0.6222 0.4132 46814TIP3 OH2 5546 1.039 8.551 0.919 -0.6027 -0.7731 0.2142 46814TIP3 H1 5547 1.057 8.471 0.871 -2.1309 -1.5180 0.7883 46814TIP3 H2 5548 0.963 8.589 0.875 1.6907 1.8831 -1.7504 46815TIP3 OH2 5549 3.908 9.798 3.086 0.4417 -0.7152 -0.4298 46815TIP3 H1 5550 3.955 9.735 3.141 0.1714 0.3197 1.0604 46815TIP3 H2 5551 3.969 9.871 3.075 0.3615 -0.7618 -1.2363 46816TIP3 OH2 5552 3.061 3.618 2.828 -0.8899 0.4526 0.4490 46816TIP3 H1 5553 3.031 3.702 2.792 0.8376 1.7223 1.7583 46816TIP3 H2 5554 3.150 3.608 2.794 -0.1883 0.3886 2.1860 46817TIP3 OH2 5555 11.613 8.620 0.158 0.2328 -0.2282 -0.0319 46817TIP3 H1 5556 11.687 8.680 0.155 -0.3480 0.4900 -0.6269 46817TIP3 H2 5557 11.604 8.596 0.250 0.0834 1.1167 0.3214 46818TIP3 OH2 5558 2.170 9.148 11.666 0.4420 -0.6053 -0.0969 46818TIP3 H1 5559 2.167 9.060 11.626 0.2322 -0.9186 0.5990 46818TIP3 H2 5560 2.081 9.180 11.659 1.0901 0.9192 -3.2798 46819TIP3 OH2 5561 11.077 0.089 9.735 -0.4108 0.1139 -0.2581 46819TIP3 H1 5562 11.140 0.016 9.740 -1.1743 -0.7244 -1.9495 46819TIP3 H2 5563 11.034 0.088 9.820 3.1781 2.0716 1.8435 46820TIP3 OH2 5564 10.811 2.055 10.811 -0.3301 0.2310 -0.5147 46820TIP3 H1 5565 10.750 2.105 10.757 -0.2734 1.9137 0.8629 46820TIP3 H2 5566 10.859 2.000 10.750 -2.5101 -0.4116 -1.7609 46821TIP3 OH2 5567 6.513 9.653 4.557 0.1515 0.8308 0.3903 46821TIP3 H1 5568 6.535 9.730 4.608 -0.1473 0.4971 1.0297 46821TIP3 H2 5569 6.422 9.666 4.531 0.3528 1.0813 -0.2184 46822TIP3 OH2 5570 6.694 12.200 13.176 0.6994 0.1150 -0.1695 46822TIP3 H1 5571 6.611 12.212 13.129 0.5205 1.0676 0.3594 46822TIP3 H2 5572 6.754 12.165 13.110 -0.3952 -1.6620 -0.2972 46823TIP3 OH2 5573 1.017 4.030 9.073 0.1368 -0.2525 -0.3131 46823TIP3 H1 5574 1.025 3.937 9.054 -0.5450 -0.0516 -1.7196 46823TIP3 H2 5575 0.984 4.068 8.991 -0.0217 1.1534 0.3811 46824TIP3 OH2 5576 11.729 10.106 1.980 0.4308 -0.0102 0.6271 46824TIP3 H1 5577 11.633 10.113 1.985 0.5078 0.0389 2.3008 46824TIP3 H2 5578 11.753 10.162 1.906 -0.8446 -0.2504 -0.0051 46825TIP3 OH2 5579 7.630 0.562 11.898 -0.1970 -0.3474 -0.4144 46825TIP3 H1 5580 7.640 0.517 11.982 1.6210 0.4903 -0.1448 46825TIP3 H2 5581 7.668 0.501 11.834 -0.0794 -0.2887 -0.4006 46826TIP3 OH2 5582 6.022 10.472 11.911 0.2022 -0.8588 0.3589 46826TIP3 H1 5583 6.026 10.415 11.988 -0.3520 -1.2307 0.1164 46826TIP3 H2 5584 6.011 10.560 11.946 -1.8819 -1.2023 0.6785 46827TIP3 OH2 5585 6.521 6.477 2.906 0.2488 0.2326 0.1500 46827TIP3 H1 5586 6.582 6.544 2.875 0.5561 0.5683 1.4475 46827TIP3 H2 5587 6.499 6.427 2.827 -0.7178 2.4062 -1.0219 46828TIP3 OH2 5588 4.844 6.372 2.273 -0.1397 -0.2017 0.1348 46828TIP3 H1 5589 4.814 6.449 2.225 1.3124 1.8106 2.2641 46828TIP3 H2 5590 4.821 6.390 2.364 2.7049 -0.9342 1.1059 46829TIP3 OH2 5591 7.192 3.350 0.873 0.4838 -0.4120 0.8309 46829TIP3 H1 5592 7.279 3.383 0.897 1.4195 -2.0572 -0.1034 46829TIP3 H2 5593 7.203 3.255 0.871 -0.7727 -0.5738 -1.3375 46830TIP3 OH2 5594 1.022 3.601 10.923 -0.7159 0.2437 0.5279 46830TIP3 H1 5595 0.931 3.608 10.953 -0.9651 0.1680 -0.2038 46830TIP3 H2 5596 1.074 3.603 11.004 -1.4117 -0.4937 1.0038 46831TIP3 OH2 5597 0.079 7.674 5.444 -0.2256 0.8252 0.0867 46831TIP3 H1 5598 0.080 7.715 5.530 -0.7951 -0.9398 0.9817 46831TIP3 H2 5599 0.165 7.693 5.407 0.5302 0.5109 1.5981 46832TIP3 OH2 5600 11.371 6.317 13.889 -0.0578 0.0758 -0.0083 46832TIP3 H1 5601 11.462 6.317 13.861 -0.5320 0.6581 -1.6531 46832TIP3 H2 5602 11.353 6.407 13.916 -0.2570 0.0520 -0.0550 46833TIP3 OH2 5603 7.993 2.577 4.695 -0.2585 0.3280 0.3420 46833TIP3 H1 5604 7.959 2.523 4.767 0.5506 -1.0042 -0.2382 46833TIP3 H2 5605 8.088 2.570 4.704 -0.1517 0.4888 -0.6003 46834TIP3 OH2 5606 5.759 8.222 12.198 0.1325 0.3476 -0.1776 46834TIP3 H1 5607 5.674 8.257 12.173 0.0384 -0.2414 -0.7046 46834TIP3 H2 5608 5.798 8.290 12.254 -2.0669 -0.7574 2.9492 46835TIP3 OH2 5609 3.305 9.677 9.790 -0.4974 -0.0924 -0.1560 46835TIP3 H1 5610 3.249 9.733 9.844 -1.8546 -0.7972 -0.7768 46835TIP3 H2 5611 3.360 9.738 9.740 -0.5730 0.6123 0.6058 46836TIP3 OH2 5612 11.938 2.209 11.995 -0.1940 -0.6106 0.4975 46836TIP3 H1 5613 12.024 2.180 11.964 -1.0165 -2.1777 -0.3930 46836TIP3 H2 5614 11.906 2.136 12.048 -0.9137 0.0410 0.9764 46837TIP3 OH2 5615 8.973 11.977 11.784 0.3375 0.4607 0.4918 46837TIP3 H1 5616 8.983 11.943 11.695 0.7721 0.0868 0.6824 46837TIP3 H2 5617 8.893 12.031 11.780 0.8772 1.2333 -0.3598 46838TIP3 OH2 5618 10.800 6.068 11.808 0.6407 0.5270 -0.3358 46838TIP3 H1 5619 10.768 6.158 11.819 1.2920 0.7676 -0.3163 46838TIP3 H2 5620 10.882 6.079 11.760 0.9515 -0.0272 0.0624 46839TIP3 OH2 5621 6.483 6.542 2.401 0.1201 0.0967 -0.1527 46839TIP3 H1 5622 6.432 6.622 2.391 -0.4301 -0.3274 -0.8862 46839TIP3 H2 5623 6.571 6.566 2.372 -0.0279 0.4606 -0.3038 46840TIP3 OH2 5624 2.344 10.536 11.274 -0.1251 -0.0636 -0.0718 46840TIP3 H1 5625 2.323 10.525 11.181 0.4323 1.3063 -0.3876 46840TIP3 H2 5626 2.319 10.453 11.315 -2.8799 0.2108 -0.9718 46841TIP3 OH2 5627 10.390 5.250 4.254 -0.3552 0.0773 -0.2245 46841TIP3 H1 5628 10.471 5.202 4.270 -0.2353 0.3387 -0.0390 46841TIP3 H2 5629 10.332 5.223 4.326 0.1795 1.2427 0.6762 46842TIP3 OH2 5630 10.685 4.484 3.112 0.1982 -0.3733 -0.0185 46842TIP3 H1 5631 10.645 4.571 3.108 0.0273 -0.3911 1.0454 46842TIP3 H2 5632 10.744 4.489 3.187 0.4127 -1.0835 -0.1403 46843TIP3 OH2 5633 12.108 6.753 10.670 -0.0680 0.1865 -0.2642 46843TIP3 H1 5634 12.180 6.744 10.733 -1.8193 -1.9355 1.5938 46843TIP3 H2 5635 12.042 6.692 10.701 -2.9751 2.4581 -1.5511 46844TIP3 OH2 5636 11.839 4.545 9.806 0.6149 -0.4730 0.8612 46844TIP3 H1 5637 11.750 4.512 9.799 0.2698 0.6549 -1.2925 46844TIP3 H2 5638 11.840 4.596 9.887 -1.1286 0.5751 0.2800 46845TIP3 OH2 5639 9.318 3.424 4.061 0.2003 -0.3524 -0.3280 46845TIP3 H1 5640 9.273 3.488 4.005 -0.8111 -1.0391 -0.3157 46845TIP3 H2 5641 9.401 3.467 4.084 1.8561 -0.9266 -4.3116 46846TIP3 OH2 5642 4.958 5.596 1.014 -0.2136 -0.2212 0.6172 46846TIP3 H1 5643 4.946 5.545 0.934 0.1584 -0.2482 0.5762 46846TIP3 H2 5644 4.968 5.686 0.984 1.9532 -0.4688 0.4585 46847TIP3 OH2 5645 2.887 5.014 12.208 0.1452 0.4804 -0.2276 46847TIP3 H1 5646 2.970 4.990 12.249 -1.0979 1.4502 3.1797 46847TIP3 H2 5647 2.830 4.937 12.222 0.2103 0.0928 -1.9107 46848TIP3 OH2 5648 9.672 11.283 9.611 0.1055 0.5059 -0.2064 46848TIP3 H1 5649 9.712 11.306 9.695 -0.3281 -1.3143 0.5527 46848TIP3 H2 5650 9.583 11.254 9.634 0.8545 -2.7415 -0.8405 46849TIP3 OH2 5651 2.594 10.853 10.647 0.3003 0.5413 -0.2836 46849TIP3 H1 5652 2.530 10.884 10.583 0.0404 1.5505 0.4494 46849TIP3 H2 5653 2.605 10.926 10.708 -0.2136 -0.7420 1.4181 46850TIP3 OH2 5654 11.636 9.505 11.097 0.1266 -0.0862 0.5425 46850TIP3 H1 5655 11.624 9.427 11.044 3.3314 -0.4025 0.0880 46850TIP3 H2 5656 11.583 9.489 11.176 -0.8262 -1.7897 -0.3833 46851TIP3 OH2 5657 10.139 9.467 3.306 -0.1949 1.0739 -0.1506 46851TIP3 H1 5658 10.181 9.496 3.225 -0.7118 -2.0691 -1.7039 46851TIP3 H2 5659 10.095 9.545 3.339 -1.3062 2.2082 -3.7733 46852TIP3 OH2 5660 4.932 3.459 14.064 -0.3325 -0.5851 0.3315 46852TIP3 H1 5661 4.917 3.465 14.158 -0.1596 2.0601 0.2628 46852TIP3 H2 5662 4.868 3.519 14.026 -0.0635 -1.2334 -1.2032 46853TIP3 OH2 5663 4.106 5.337 11.139 -0.5235 -0.3189 -0.1604 46853TIP3 H1 5664 4.160 5.315 11.214 -0.7226 0.8369 0.3454 46853TIP3 H2 5665 4.099 5.256 11.089 -1.3411 -1.4367 1.6636 46854TIP3 OH2 5666 3.508 4.119 9.992 -0.2357 0.1781 -0.1766 46854TIP3 H1 5667 3.588 4.162 9.960 0.3516 -0.3213 0.5760 46854TIP3 H2 5668 3.439 4.183 9.977 0.3751 0.7724 -0.5005 46855TIP3 OH2 5669 11.655 9.898 11.277 0.6944 -0.1250 -0.3046 46855TIP3 H1 5670 11.564 9.917 11.255 -0.1246 -1.2531 1.7900 46855TIP3 H2 5671 11.697 9.984 11.279 -0.6848 0.5757 0.0957 46856TIP3 OH2 5672 8.267 0.188 11.338 0.2345 -0.1958 0.6663 46856TIP3 H1 5673 8.230 0.240 11.410 -0.3616 1.0527 -0.4983 46856TIP3 H2 5674 8.233 0.100 11.353 -2.3092 0.6408 0.3357 46857TIP3 OH2 5675 7.423 4.831 14.082 -0.2389 0.2906 -0.1775 46857TIP3 H1 5676 7.408 4.750 14.132 1.7755 0.1553 0.2823 46857TIP3 H2 5677 7.424 4.803 13.991 0.6385 -0.2553 -0.0112 46858TIP3 OH2 5678 2.086 8.933 10.174 0.3573 -0.0582 0.2391 46858TIP3 H1 5679 2.002 8.888 10.185 0.1781 -0.5432 -2.3366 46858TIP3 H2 5680 2.113 8.910 10.085 1.8398 2.3983 -0.0258 46859TIP3 OH2 5681 4.395 10.338 14.037 0.4931 -0.1172 -0.0261 46859TIP3 H1 5682 4.480 10.296 14.024 -0.1845 -1.2356 -0.9395 46859TIP3 H2 5683 4.346 10.319 13.957 0.0259 2.1444 -0.3583 46860TIP3 OH2 5684 0.624 8.550 10.936 0.3752 -0.3004 -0.0494 46860TIP3 H1 5685 0.720 8.548 10.931 0.3065 -2.2780 -1.7317 46860TIP3 H2 5686 0.602 8.485 11.002 0.1643 -1.3268 -1.1066 46861TIP3 OH2 5687 4.745 11.773 9.853 -0.2391 -0.3595 0.0500 46861TIP3 H1 5688 4.798 11.797 9.777 0.0258 0.3175 0.4383 46861TIP3 H2 5689 4.789 11.815 9.927 0.3395 -2.1691 0.8074 46862TIP3 OH2 5690 8.410 11.665 9.662 0.1884 0.1977 -0.2650 46862TIP3 H1 5691 8.461 11.659 9.581 -0.2278 0.7293 -0.5689 46862TIP3 H2 5692 8.359 11.584 9.665 1.8019 -0.8459 0.5749 46863TIP3 OH2 5693 11.210 9.652 13.783 -0.5726 -0.7140 0.4169 46863TIP3 H1 5694 11.168 9.660 13.697 -0.7306 -1.0836 0.4564 46863TIP3 H2 5695 11.300 9.683 13.768 -0.0787 -2.3359 -0.3079 46864TIP3 OH2 5696 3.666 1.894 12.990 -0.5785 -0.2675 -0.0832 46864TIP3 H1 5697 3.608 1.868 13.061 0.4938 -1.9038 0.2688 46864TIP3 H2 5698 3.723 1.961 13.028 -1.1264 0.1132 0.0716 46865TIP3 OH2 5699 9.429 5.858 11.191 -0.0820 -0.5176 0.3753 46865TIP3 H1 5700 9.478 5.940 11.196 0.0252 -0.5441 -0.1297 46865TIP3 H2 5701 9.355 5.878 11.132 -0.5113 -0.5594 0.8932 46866TIP3 OH2 5702 2.877 3.213 0.364 -0.2303 -0.0802 0.0948 46866TIP3 H1 5703 2.903 3.125 0.335 0.3469 -0.4288 1.5307 46866TIP3 H2 5704 2.834 3.252 0.289 -0.2162 -1.4878 -0.6804 46867TIP3 OH2 5705 10.695 2.868 10.418 0.3137 -0.1179 -0.2493 46867TIP3 H1 5706 10.784 2.836 10.400 1.0259 -0.3217 2.9012 46867TIP3 H2 5707 10.707 2.957 10.450 -1.0504 1.1402 -2.9191 46868TIP3 OH2 5708 1.649 9.181 9.515 0.0379 0.0439 0.4303 46868TIP3 H1 5709 1.572 9.233 9.540 -0.5262 -1.0862 1.1231 46868TIP3 H2 5710 1.722 9.242 9.524 -0.6587 0.8581 0.7522 46869TIP3 OH2 5711 8.954 8.618 1.040 -0.6501 0.6174 0.0087 46869TIP3 H1 5712 8.967 8.708 1.071 0.8692 1.1890 -2.0853 46869TIP3 H2 5713 8.869 8.620 0.995 -1.4476 0.5172 1.4414 46870TIP3 OH2 5714 7.587 0.303 10.099 0.7598 -0.2910 -0.4674 46870TIP3 H1 5715 7.504 0.255 10.093 1.1927 -1.0444 -0.4945 46870TIP3 H2 5716 7.625 0.276 10.182 1.8289 -1.3613 -1.2626 46871TIP3 OH2 5717 6.007 11.683 5.510 -0.8184 0.4624 -0.1258 46871TIP3 H1 5718 6.091 11.655 5.546 -0.5176 -1.1832 -1.9850 46871TIP3 H2 5719 6.013 11.779 5.506 0.5620 0.4272 0.6789 46872TIP3 OH2 5720 9.372 6.167 12.742 0.0621 0.0507 -0.0077 46872TIP3 H1 5721 9.281 6.181 12.766 0.0815 -0.1291 0.1754 46872TIP3 H2 5722 9.421 6.183 12.822 0.1137 -0.6896 0.1218 46873TIP3 OH2 5723 10.964 11.288 13.308 0.3548 0.0257 -0.2949 46873TIP3 H1 5724 10.915 11.220 13.355 -0.3377 -0.5642 -1.8095 46873TIP3 H2 5725 10.971 11.360 13.371 -1.5319 -0.2841 0.3404 46874TIP3 OH2 5726 6.408 5.154 2.397 0.0936 0.9358 -0.5979 46874TIP3 H1 5727 6.331 5.140 2.452 -0.1656 1.4758 -0.8183 46874TIP3 H2 5728 6.413 5.077 2.342 0.4052 0.3405 0.2359 46875TIP3 OH2 5729 2.485 3.557 4.441 0.0190 -0.5356 -0.6047 46875TIP3 H1 5730 2.512 3.482 4.388 0.0454 0.8055 -2.6224 46875TIP3 H2 5731 2.523 3.633 4.396 1.6023 0.6176 2.3989 46876TIP3 OH2 5732 9.753 7.034 2.139 -0.0369 -0.3533 0.1895 46876TIP3 H1 5733 9.781 7.045 2.230 2.6999 1.3709 -0.7323 46876TIP3 H2 5734 9.804 6.958 2.108 -2.5166 -2.2970 0.5580 46877TIP3 OH2 5735 7.544 0.726 3.717 -0.3265 -0.3571 0.1174 46877TIP3 H1 5736 7.495 0.648 3.691 1.1726 -1.2813 -0.0320 46877TIP3 H2 5737 7.484 0.774 3.774 -1.8193 -0.8460 -0.9948 46878TIP3 OH2 5738 2.523 11.805 10.954 -0.3306 0.4025 0.5529 46878TIP3 H1 5739 2.441 11.759 10.971 1.0134 -1.4466 2.5674 46878TIP3 H2 5740 2.529 11.870 11.024 0.9418 -1.0680 1.9017 46879TIP3 OH2 5741 3.588 0.836 12.538 -0.0966 0.6126 0.2087 46879TIP3 H1 5742 3.492 0.841 12.538 -0.1877 -0.7419 -0.4041 46879TIP3 H2 5743 3.616 0.920 12.503 -0.9154 2.4908 3.5386 46880TIP3 OH2 5744 12.083 6.247 1.513 0.0019 0.1808 -0.0911 46880TIP3 H1 5745 12.140 6.316 1.479 1.4568 -1.4679 -1.1928 46880TIP3 H2 5746 12.085 6.179 1.445 0.7719 -2.0791 2.0707 46881TIP3 OH2 5747 11.466 5.239 2.125 -0.5169 0.1859 0.6244 46881TIP3 H1 5748 11.433 5.256 2.037 0.4764 -0.1013 0.1759 46881TIP3 H2 5749 11.397 5.269 2.184 -2.2386 -1.8424 -0.2672 46882TIP3 OH2 5750 7.665 4.153 9.761 0.2072 -0.2824 0.0587 46882TIP3 H1 5751 7.742 4.115 9.719 0.2700 0.7641 -0.8288 46882TIP3 H2 5752 7.592 4.128 9.704 0.0327 -0.3848 0.3244 46883TIP3 OH2 5753 10.484 8.516 10.760 0.5044 0.2447 -0.5214 46883TIP3 H1 5754 10.399 8.555 10.779 1.0406 0.6590 1.2621 46883TIP3 H2 5755 10.494 8.446 10.825 2.1053 1.1515 0.2805 46884TIP3 OH2 5756 1.811 8.431 1.197 0.1748 0.5359 -0.1060 46884TIP3 H1 5757 1.828 8.350 1.150 0.8028 0.7503 -0.2568 46884TIP3 H2 5758 1.776 8.491 1.131 0.7447 0.7314 -0.2367 46885TIP3 OH2 5759 9.171 3.116 2.406 -0.4969 -0.2305 0.7089 46885TIP3 H1 5760 9.216 3.200 2.401 1.2915 -1.1056 0.9924 46885TIP3 H2 5761 9.080 3.136 2.387 0.3096 1.3485 -2.0955 46886TIP3 OH2 5762 0.701 3.600 9.911 -0.0284 -0.1526 0.3658 46886TIP3 H1 5763 0.751 3.652 9.975 1.8799 -1.4925 0.0460 46886TIP3 H2 5764 0.747 3.613 9.828 -2.5248 1.6347 -0.8936 46887TIP3 OH2 5765 3.571 10.309 2.250 0.0680 -0.0324 0.5448 46887TIP3 H1 5766 3.654 10.261 2.255 -0.1902 -0.5624 -0.1236 46887TIP3 H2 5767 3.591 10.384 2.194 -0.0708 -0.5119 -0.1452 46888TIP3 OH2 5768 3.394 5.462 2.539 0.0783 -0.7091 -0.6244 46888TIP3 H1 5769 3.311 5.510 2.531 0.3226 -0.2943 -0.6486 46888TIP3 H2 5770 3.377 5.399 2.609 -0.1352 -0.3677 -0.3624 46889TIP3 OH2 5771 6.099 7.628 4.452 -0.2604 0.2796 -0.1408 46889TIP3 H1 5772 6.031 7.680 4.495 0.2794 0.8905 0.0064 46889TIP3 H2 5773 6.175 7.687 4.449 0.8546 -0.9779 1.3716 46890TIP3 OH2 5774 10.122 2.565 0.773 -0.6454 -0.0087 -0.6015 46890TIP3 H1 5775 10.075 2.564 0.857 0.1843 -1.1250 -0.1322 46890TIP3 H2 5776 10.071 2.625 0.718 -0.9553 1.1037 0.8348 46891TIP3 OH2 5777 2.649 10.723 11.516 -0.4059 0.0823 -0.5172 46891TIP3 H1 5778 2.694 10.641 11.493 0.5539 0.7073 -0.9090 46891TIP3 H2 5779 2.579 10.731 11.451 -0.9923 -0.8016 -0.0181 46892TIP3 OH2 5780 4.306 0.346 13.423 -0.9874 -0.3642 0.5795 46892TIP3 H1 5781 4.246 0.300 13.482 -1.0558 -0.9587 0.0688 46892TIP3 H2 5782 4.287 0.308 13.337 -2.9032 2.4113 -0.3847 46893TIP3 OH2 5783 6.814 2.357 2.895 0.4985 -0.0208 0.3976 46893TIP3 H1 5784 6.722 2.336 2.878 0.6358 -1.4576 1.3366 46893TIP3 H2 5785 6.862 2.318 2.822 0.3143 1.7768 -0.7680 46894TIP3 OH2 5786 9.804 12.060 3.050 0.1926 0.3187 -0.4754 46894TIP3 H1 5787 9.720 12.022 3.023 -0.2056 -0.9156 2.1981 46894TIP3 H2 5788 9.865 12.034 2.981 -0.9815 -1.5546 -0.8808 46895TIP3 OH2 5789 1.546 6.361 12.193 -0.0707 0.0006 0.1273 46895TIP3 H1 5790 1.627 6.321 12.226 1.7713 3.3594 0.1349 46895TIP3 H2 5791 1.476 6.314 12.239 2.0194 -0.9008 2.6705 46896TIP3 OH2 5792 0.370 10.722 4.025 -0.2331 -0.0706 -0.3325 46896TIP3 H1 5793 0.303 10.665 3.987 0.6638 -1.4658 0.0974 46896TIP3 H2 5794 0.436 10.731 3.956 -0.4583 0.6030 -0.4627 46897TIP3 OH2 5795 6.915 1.338 9.730 0.1833 0.3114 0.3612 46897TIP3 H1 5796 6.972 1.261 9.728 0.5368 0.5894 -1.2680 46897TIP3 H2 5797 6.903 1.361 9.639 0.6254 2.6076 0.8375 46898TIP3 OH2 5798 7.776 8.056 0.963 -0.0059 0.0737 0.1771 46898TIP3 H1 5799 7.803 8.020 0.879 -1.6621 0.3360 -0.5105 46898TIP3 H2 5800 7.837 8.129 0.978 -1.5915 2.1733 -2.4768 46899TIP3 OH2 5801 4.760 7.253 0.167 -0.5030 0.0527 0.1874 46899TIP3 H1 5802 4.843 7.217 0.136 0.0248 -1.0111 2.5994 46899TIP3 H2 5803 4.775 7.271 0.259 -2.8143 0.3331 0.5578 46900TIP3 OH2 5804 1.297 0.081 4.315 0.1254 0.0295 -0.3391 46900TIP3 H1 5805 1.328 0.172 4.306 1.1177 -0.4354 -2.1072 46900TIP3 H2 5806 1.342 0.049 4.393 0.6173 0.7410 -0.3101 46901TIP3 OH2 5807 4.483 9.409 0.918 -0.5529 -0.3037 0.0823 46901TIP3 H1 5808 4.520 9.489 0.882 0.2643 -0.4164 0.6560 46901TIP3 H2 5809 4.452 9.360 0.841 0.3951 -0.1682 -0.3933 46902TIP3 OH2 5810 0.622 7.751 13.938 0.1169 0.2326 0.4305 46902TIP3 H1 5811 0.590 7.837 13.911 2.1835 0.8816 -0.1358 46902TIP3 H2 5812 0.640 7.705 13.856 0.4307 -0.1849 0.7312 46903TIP3 OH2 5813 5.797 11.908 14.090 0.2539 0.4896 0.1270 46903TIP3 H1 5814 5.774 11.815 14.095 -1.3341 0.8114 -0.4727 46903TIP3 H2 5815 5.848 11.916 14.009 0.7701 0.0815 0.4062 46904TIP3 OH2 5816 5.952 5.411 9.683 0.0897 0.0022 -0.0479 46904TIP3 H1 5817 5.865 5.443 9.708 -0.2245 -0.3658 -0.6292 46904TIP3 H2 5818 6.008 5.430 9.758 -1.0030 -1.8531 1.3240 46905TIP3 OH2 5819 5.621 10.203 3.227 -0.0851 -0.0363 0.0223 46905TIP3 H1 5820 5.590 10.163 3.308 -0.3610 -2.7909 -1.3524 46905TIP3 H2 5821 5.716 10.204 3.234 -0.0889 -0.7573 0.1592 46906TIP3 OH2 5822 0.234 8.616 4.713 0.3822 0.4305 -0.4098 46906TIP3 H1 5823 0.187 8.695 4.742 -0.4280 0.2337 -1.1366 46906TIP3 H2 5824 0.170 8.546 4.721 0.6584 0.0909 -1.0833 46907TIP3 OH2 5825 12.243 0.578 10.081 -0.2578 0.6758 0.1508 46907TIP3 H1 5826 12.209 0.490 10.098 -1.0500 0.5672 -1.7342 46907TIP3 H2 5827 12.252 0.618 10.168 -1.5680 -0.6497 0.9431 46908TIP3 OH2 5828 9.882 3.456 13.925 0.2133 -0.1902 -0.2232 46908TIP3 H1 5829 9.832 3.474 14.005 1.2605 -0.0321 0.4065 46908TIP3 H2 5830 9.963 3.416 13.956 0.0093 -1.5016 -1.3033 46909TIP3 OH2 5831 12.092 6.521 11.541 -0.1924 0.1751 1.0392 46909TIP3 H1 5832 12.130 6.535 11.628 0.2439 1.0335 0.7237 46909TIP3 H2 5833 12.014 6.576 11.539 -0.6562 -0.4564 1.1560 46910TIP3 OH2 5834 9.968 7.716 13.177 1.3276 0.1808 -0.2628 46910TIP3 H1 5835 9.927 7.711 13.091 -1.5717 1.8551 0.8936 46910TIP3 H2 5836 9.984 7.624 13.201 -1.4747 -0.6051 -1.0152 46911TIP3 OH2 5837 3.006 6.540 12.640 0.7312 -0.2138 0.7334 46911TIP3 H1 5838 2.916 6.563 12.664 0.8010 -0.8422 1.6719 46911TIP3 H2 5839 2.998 6.453 12.600 0.8819 -0.1201 0.4992 46912TIP3 OH2 5840 9.266 11.338 11.826 0.5166 0.2033 -0.1492 46912TIP3 H1 5841 9.185 11.352 11.875 0.6293 -0.5723 0.2572 46912TIP3 H2 5842 9.335 11.372 11.883 0.4459 1.4306 -0.7465 46913TIP3 OH2 5843 9.917 1.363 1.242 0.3539 0.1360 0.2707 46913TIP3 H1 5844 9.873 1.430 1.189 -0.9681 -1.0421 -0.1850 46913TIP3 H2 5845 9.998 1.345 1.195 -0.5691 -0.5241 -1.1388 46914TIP3 OH2 5846 5.931 6.111 13.051 -0.2822 0.2699 -0.1506 46914TIP3 H1 5847 6.002 6.101 12.987 -2.1475 -0.8225 -2.2057 46914TIP3 H2 5848 5.943 6.200 13.085 1.4604 0.4928 -1.1924 46915TIP3 OH2 5849 6.115 8.281 11.371 -0.5265 -0.1272 0.5501 46915TIP3 H1 5850 6.157 8.364 11.393 -3.3620 2.0279 -1.3284 46915TIP3 H2 5851 6.036 8.280 11.426 -1.4960 -0.5589 -0.7936 46916TIP3 OH2 5852 8.267 8.578 10.911 0.3100 0.4000 0.2982 46916TIP3 H1 5853 8.203 8.521 10.868 2.7289 -1.9389 -0.4650 46916TIP3 H2 5854 8.306 8.523 10.980 3.4057 0.6834 -1.0687 46917TIP3 OH2 5855 9.439 0.250 3.336 0.4687 -0.0837 0.0975 46917TIP3 H1 5856 9.380 0.180 3.310 0.6746 -1.4314 2.9324 46917TIP3 H2 5857 9.479 0.280 3.254 -1.4549 -1.5605 -1.4591 46918TIP3 OH2 5858 10.791 7.302 1.776 -0.0424 -0.8994 0.0709 46918TIP3 H1 5859 10.854 7.300 1.704 -1.5384 -0.7445 -1.3016 46918TIP3 H2 5860 10.840 7.338 1.850 0.6834 2.2161 -1.7694 46919TIP3 OH2 5861 10.691 10.827 12.879 -0.6064 -0.1846 -0.3795 46919TIP3 H1 5862 10.740 10.906 12.902 1.2354 -1.6167 0.8760 46919TIP3 H2 5863 10.646 10.850 12.797 -1.2046 2.5557 0.6257 46920TIP3 OH2 5864 5.106 2.623 3.594 0.1483 0.2764 0.3279 46920TIP3 H1 5865 5.119 2.588 3.506 2.0482 0.4982 0.4759 46920TIP3 H2 5866 5.091 2.717 3.580 -0.2868 0.1910 0.2069 46921TIP3 OH2 5867 1.629 8.767 13.648 0.3220 -0.3628 -0.3626 46921TIP3 H1 5868 1.718 8.772 13.683 0.4291 -1.1526 -0.5014 46921TIP3 H2 5869 1.577 8.822 13.707 0.4075 -2.0734 1.3813 46922TIP3 OH2 5870 7.113 12.022 9.036 -0.0257 0.2263 0.6194 46922TIP3 H1 5871 7.160 11.940 9.024 3.6109 1.7450 2.7630 46922TIP3 H2 5872 7.069 12.013 9.121 1.5156 0.8810 1.5251 46923TIP3 OH2 5873 4.360 3.728 13.467 -0.1888 -0.2445 -0.1613 46923TIP3 H1 5874 4.303 3.669 13.515 0.6495 0.2786 1.5616 46923TIP3 H2 5875 4.301 3.780 13.412 -1.2853 -0.2242 0.9999 46924TIP3 OH2 5876 1.750 8.619 2.715 -0.1712 0.4452 -0.5746 46924TIP3 H1 5877 1.743 8.634 2.810 0.9648 -0.7132 -0.2715 46924TIP3 H2 5878 1.708 8.534 2.702 -0.8120 0.8510 -1.2125 46925TIP3 OH2 5879 8.453 2.742 2.423 0.8255 0.5160 0.0849 46925TIP3 H1 5880 8.424 2.766 2.511 3.3202 -0.4418 1.2700 46925TIP3 H2 5881 8.549 2.746 2.427 1.1587 -2.2229 -1.7394 46926TIP3 OH2 5882 9.918 4.011 9.895 -0.1651 0.2679 0.3097 46926TIP3 H1 5883 9.851 4.015 9.964 1.1054 -0.0552 1.6120 46926TIP3 H2 5884 9.982 3.948 9.927 1.4478 1.5399 -0.2632 46927TIP3 OH2 5885 4.240 3.446 2.276 0.1600 0.2722 0.6760 46927TIP3 H1 5886 4.331 3.427 2.255 -0.1675 0.7100 -1.3424 46927TIP3 H2 5887 4.232 3.541 2.266 -0.5414 0.2233 0.7012 46928TIP3 OH2 5888 1.074 2.895 8.308 0.0170 -0.2196 -0.0251 46928TIP3 H1 5889 1.046 2.910 8.398 1.0176 -2.0128 0.6255 46928TIP3 H2 5890 1.158 2.941 8.301 2.1893 -3.5936 1.4229 46929TIP3 OH2 5891 5.467 4.784 10.745 0.0716 0.1108 0.1756 46929TIP3 H1 5892 5.445 4.861 10.692 -0.4089 -0.0682 0.1049 46929TIP3 H2 5893 5.522 4.818 10.815 -1.7050 0.8643 1.2657 46930TIP3 OH2 5894 9.718 1.175 0.466 -0.5886 0.3919 0.9332 46930TIP3 H1 5895 9.624 1.161 0.481 -0.6080 -1.8756 -0.8048 46930TIP3 H2 5896 9.760 1.140 0.544 -1.1400 0.9107 1.4777 46931TIP3 OH2 5897 8.251 11.315 12.503 -0.3763 -0.2700 0.0181 46931TIP3 H1 5898 8.342 11.307 12.476 -0.7140 0.1401 -1.2875 46931TIP3 H2 5899 8.229 11.228 12.538 0.7258 -0.1381 1.1162 46932TIP3 OH2 5900 10.095 10.775 13.851 -0.9049 0.3634 0.6534 46932TIP3 H1 5901 10.173 10.738 13.810 -0.9843 0.2486 0.6053 46932TIP3 H2 5902 10.028 10.707 13.841 -1.2948 0.8621 -0.2064 46933TIP3 OH2 5903 3.906 3.685 13.173 -0.3799 -0.6756 -0.8161 46933TIP3 H1 5904 3.919 3.730 13.256 1.3596 -0.4227 -1.1829 46933TIP3 H2 5905 3.811 3.672 13.167 -0.5157 -1.1260 1.4051 46934TIP3 OH2 5906 1.156 6.864 2.601 -0.2321 -0.0464 0.4933 46934TIP3 H1 5907 1.100 6.823 2.535 0.3970 -2.4332 1.3159 46934TIP3 H2 5908 1.115 6.841 2.684 2.2580 -2.6484 1.1883 46935TIP3 OH2 5909 2.372 5.431 13.856 0.2106 0.2571 -0.2688 46935TIP3 H1 5910 2.447 5.373 13.841 1.2259 0.8697 2.0202 46935TIP3 H2 5911 2.329 5.395 13.933 -0.6802 1.0876 -0.3628 46936TIP3 OH2 5912 7.525 10.767 12.638 0.4505 0.0721 -0.7122 46936TIP3 H1 5913 7.568 10.814 12.566 -0.1315 1.0235 -0.4589 46936TIP3 H2 5914 7.528 10.829 12.711 -1.4068 0.2167 -0.7129 46937TIP3 OH2 5915 10.155 8.306 10.953 -0.0442 0.0591 0.1547 46937TIP3 H1 5916 10.237 8.283 10.910 0.4106 -0.5608 1.3077 46937TIP3 H2 5917 10.109 8.222 10.964 -0.1571 0.1987 0.8295 46938TIP3 OH2 5918 7.269 10.242 1.587 0.0443 0.3816 0.1347 46938TIP3 H1 5919 7.260 10.155 1.626 0.7388 -0.9626 -2.4785 46938TIP3 H2 5920 7.355 10.273 1.616 0.4645 -0.4919 -0.1455 46939TIP3 OH2 5921 10.950 11.888 2.662 0.7638 0.0162 -0.9439 46939TIP3 H1 5922 11.010 11.963 2.654 1.4971 0.0353 2.6928 46939TIP3 H2 5923 11.008 11.814 2.679 -0.0945 -0.5297 -0.3131 46940TIP3 OH2 5924 12.045 0.712 9.727 -0.0615 0.4250 -0.4323 46940TIP3 H1 5925 12.116 0.747 9.674 1.5625 -2.2161 -0.1806 46940TIP3 H2 5926 12.070 0.733 9.817 -0.3294 0.7006 -0.4212 46941TIP3 OH2 5927 4.845 9.718 2.488 -0.2194 -0.3009 0.5256 46941TIP3 H1 5928 4.873 9.668 2.412 -0.1922 0.4883 0.0061 46941TIP3 H2 5929 4.915 9.781 2.504 -0.7363 0.3011 0.4915 46942TIP3 OH2 5930 6.043 9.406 4.489 0.4099 0.5697 -0.2745 46942TIP3 H1 5931 6.124 9.392 4.539 -0.4336 1.6172 1.5104 46942TIP3 H2 5932 5.983 9.339 4.523 0.1383 0.6218 -0.6543 46943TIP3 OH2 5933 2.145 3.075 3.113 0.0577 -0.4777 -0.1492 46943TIP3 H1 5934 2.177 3.126 3.038 0.9597 -0.3267 0.3210 46943TIP3 H2 5935 2.221 3.070 3.172 -0.5503 -0.8575 0.6101 46944TIP3 OH2 5936 9.642 9.455 0.404 -0.1502 -0.0857 -0.0199 46944TIP3 H1 5937 9.558 9.482 0.368 0.0422 -2.0729 -2.1918 46944TIP3 H2 5938 9.707 9.494 0.344 0.4749 0.6912 1.1204 46945TIP3 OH2 5939 1.120 3.132 3.349 0.4311 0.2774 -0.0432 46945TIP3 H1 5940 1.149 3.109 3.438 -3.5513 -0.2901 1.3102 46945TIP3 H2 5941 1.174 3.206 3.324 2.8083 -0.5792 2.1396 46946TIP3 OH2 5942 3.080 1.147 11.609 0.3922 0.0722 0.5596 46946TIP3 H1 5943 3.063 1.163 11.517 0.8073 1.9155 0.7525 46946TIP3 H2 5944 3.170 1.115 11.612 0.0091 -1.0566 0.2537 46947TIP3 OH2 5945 1.047 0.835 11.813 -0.3321 0.9667 0.6496 46947TIP3 H1 5946 1.036 0.871 11.900 -0.2004 1.3327 0.5153 46947TIP3 H2 5947 0.966 0.857 11.767 -0.6046 0.3494 0.8272 46948TIP3 OH2 5948 8.634 7.286 9.405 0.5143 -0.1774 -0.6185 46948TIP3 H1 5949 8.602 7.205 9.364 -1.1325 -0.5389 1.2257 46948TIP3 H2 5950 8.654 7.344 9.331 -1.5465 -1.0729 -1.9681 46949TIP3 OH2 5951 11.658 4.136 2.203 -0.1801 0.8776 -0.0857 46949TIP3 H1 5952 11.703 4.170 2.126 -0.9601 -0.7044 -1.3046 46949TIP3 H2 5953 11.649 4.042 2.186 0.1736 0.3737 2.2387 46950TIP3 OH2 5954 1.816 8.000 3.175 -0.3562 -0.2649 0.2682 46950TIP3 H1 5955 1.844 7.971 3.088 -1.0609 2.3044 -0.9120 46950TIP3 H2 5956 1.732 8.044 3.159 -1.0693 -0.7282 2.4573 46951TIP3 OH2 5957 4.765 8.797 0.940 -0.0153 -0.5670 -0.4343 46951TIP3 H1 5958 4.849 8.753 0.929 -0.8088 -2.1026 -0.5591 46951TIP3 H2 5959 4.775 8.880 0.894 1.0334 -1.2605 -1.5123 46952TIP3 OH2 5960 8.525 9.932 10.289 -0.2533 0.3797 -0.2419 46952TIP3 H1 5961 8.438 9.896 10.272 -0.5287 1.5095 -1.3333 46952TIP3 H2 5962 8.525 10.017 10.245 1.0108 0.9087 0.7248 46953TIP3 OH2 5963 9.634 11.882 0.332 0.5098 -0.2796 -0.0321 46953TIP3 H1 5964 9.693 11.811 0.356 1.2497 0.5540 0.6821 46953TIP3 H2 5965 9.553 11.864 0.380 0.8517 -0.3960 0.5022 46954TIP3 OH2 5966 0.466 3.470 10.906 0.5568 -0.0702 -0.1661 46954TIP3 H1 5967 0.528 3.431 10.845 -0.5136 -1.7980 -0.2213 46954TIP3 H2 5968 0.455 3.404 10.974 -0.5565 0.5546 0.2839 46955TIP3 OH2 5969 2.882 4.967 12.865 -0.2272 0.0612 -0.0980 46955TIP3 H1 5970 2.950 4.960 12.799 1.0497 -0.1600 1.1895 46955TIP3 H2 5971 2.821 5.033 12.831 -0.8398 -1.6103 -2.5072 46956TIP3 OH2 5972 4.692 10.085 1.139 0.0644 -0.7356 -0.0390 46956TIP3 H1 5973 4.613 10.129 1.169 -0.3216 -0.5277 -1.3026 46956TIP3 H2 5974 4.682 9.995 1.170 -0.2024 -0.4796 0.6333 46957TIP3 OH2 5975 5.046 10.624 9.762 -0.2474 0.5475 -0.4311 46957TIP3 H1 5976 5.057 10.718 9.753 0.2585 0.5491 0.1500 46957TIP3 H2 5977 5.033 10.593 9.673 0.0058 1.1154 -0.6708 46958TIP3 OH2 5978 4.257 7.184 0.117 -1.1812 0.3224 0.0799 46958TIP3 H1 5979 4.242 7.211 0.208 -0.2044 1.0403 0.0422 46958TIP3 H2 5980 4.335 7.130 0.120 -1.7930 -0.6089 -0.1921 46959TIP3 OH2 5981 9.195 2.857 4.272 -0.7341 -0.6533 0.2003 46959TIP3 H1 5982 9.182 2.810 4.354 1.4450 -1.6108 0.0514 46959TIP3 H2 5983 9.247 2.798 4.218 -1.3454 0.3298 -1.5577 46960TIP3 OH2 5984 11.910 0.569 12.784 -0.0791 0.2518 0.1985 46960TIP3 H1 5985 11.986 0.512 12.791 0.4705 1.0253 0.6351 46960TIP3 H2 5986 11.928 0.624 12.708 -0.0083 0.7251 0.5591 46961TIP3 OH2 5987 4.491 0.826 1.352 0.1858 0.9169 -0.2237 46961TIP3 H1 5988 4.493 0.875 1.270 -0.9938 -0.6362 -1.2225 46961TIP3 H2 5989 4.400 0.830 1.380 0.6160 1.6504 1.1897 46962TIP3 OH2 5990 7.748 5.587 9.579 -0.4437 0.2734 0.9263 46962TIP3 H1 5991 7.694 5.632 9.513 1.3977 0.4817 -0.5225 46962TIP3 H2 5992 7.803 5.656 9.616 1.6687 -0.5252 -0.5652 46963TIP3 OH2 5993 12.006 7.796 10.091 -0.1449 -0.5443 -0.3162 46963TIP3 H1 5994 12.025 7.881 10.050 -1.2056 -1.3821 -2.6795 46963TIP3 H2 5995 12.035 7.731 10.027 -3.0603 -1.9222 -0.4030 46964TIP3 OH2 5996 3.083 3.009 4.082 -0.5950 0.8056 -0.3784 46964TIP3 H1 5997 3.019 3.026 4.014 -0.9089 1.0145 -0.0361 46964TIP3 H2 5998 3.084 3.090 4.134 0.6286 1.1633 -0.9264 46965TIP3 OH2 5999 10.573 5.480 10.777 -0.1176 -0.0998 -0.0827 46965TIP3 H1 6000 10.608 5.567 10.755 -0.9519 0.5833 1.1318 46965TIP3 H2 6001 10.600 5.424 10.705 0.0478 1.2793 -1.1367 46966TIP3 OH2 6002 9.587 6.880 3.655 0.3506 0.6589 0.0907 46966TIP3 H1 6003 9.652 6.920 3.714 -1.3884 1.8536 1.2828 46966TIP3 H2 6004 9.506 6.880 3.705 -0.3956 -1.7770 -0.9734 46967TIP3 OH2 6005 5.621 6.314 3.113 -0.4805 -0.2328 -0.0049 46967TIP3 H1 6006 5.664 6.399 3.113 0.2985 -0.6037 -0.8764 46967TIP3 H2 6007 5.606 6.294 3.205 -0.1772 0.5966 0.2313 46968TIP3 OH2 6008 8.721 7.034 13.745 -0.1209 -0.1858 -0.3109 46968TIP3 H1 6009 8.672 7.066 13.820 1.6778 0.4668 0.6505 46968TIP3 H2 6010 8.658 7.036 13.672 -1.7120 -0.2069 1.0047 46969TIP3 OH2 6011 1.859 2.769 3.965 0.2479 -0.4229 -0.0504 46969TIP3 H1 6012 1.825 2.826 3.896 -2.7913 -2.7119 -0.7046 46969TIP3 H2 6013 1.920 2.710 3.919 1.3054 0.5496 0.0800 46970TIP3 OH2 6014 10.896 2.438 13.960 -0.2112 0.5675 0.4437 46970TIP3 H1 6015 10.988 2.412 13.949 -0.2083 0.3467 0.9713 46970TIP3 H2 6016 10.873 2.479 13.877 0.4847 0.9701 0.4364 46971TIP3 OH2 6017 11.504 3.935 10.647 0.1350 0.0147 -0.1630 46971TIP3 H1 6018 11.580 3.901 10.600 0.4908 0.0521 0.3821 46971TIP3 H2 6019 11.452 3.980 10.580 -0.5409 -1.8774 -1.0065 46972TIP3 OH2 6020 10.528 0.356 12.331 0.1687 0.3286 0.1510 46972TIP3 H1 6021 10.521 0.386 12.241 2.6295 0.0097 -0.2288 46972TIP3 H2 6022 10.499 0.430 12.384 -1.9594 0.2909 -0.8496 46973TIP3 OH2 6023 7.857 1.449 10.905 0.0492 -0.4582 -0.2092 46973TIP3 H1 6024 7.768 1.479 10.889 0.1147 -0.4327 -0.5426 46973TIP3 H2 6025 7.876 1.475 10.995 -0.6416 -1.3860 0.2039 46974TIP3 OH2 6026 7.553 1.654 11.815 -0.9643 -0.1981 -0.4077 46974TIP3 H1 6027 7.467 1.630 11.780 -1.0806 1.9089 -1.7434 46974TIP3 H2 6028 7.538 1.734 11.865 0.1498 -0.0190 -0.3223 46975TIP3 OH2 6029 3.495 5.085 4.405 0.5866 -0.0683 0.2256 46975TIP3 H1 6030 3.486 5.163 4.459 3.2148 0.8378 -0.4662 46975TIP3 H2 6031 3.587 5.059 4.415 0.3610 -1.7448 -1.3250 46976TIP3 OH2 6032 7.053 4.879 10.329 -0.2678 0.5282 0.0849 46976TIP3 H1 6033 7.106 4.812 10.374 -0.7844 0.2056 0.2304 46976TIP3 H2 6034 7.083 4.877 10.238 -0.9923 -0.6670 -0.1581 46977TIP3 OH2 6035 9.391 3.322 12.585 -0.2779 0.1998 -0.4935 46977TIP3 H1 6036 9.351 3.376 12.653 -0.6465 0.2661 -0.7590 46977TIP3 H2 6037 9.357 3.234 12.600 1.8501 -0.4153 1.1631 46978TIP3 OH2 6038 11.226 8.070 2.483 -0.6169 -0.3862 -0.4809 46978TIP3 H1 6039 11.184 8.130 2.421 -0.0725 1.4722 0.8600 46978TIP3 H2 6040 11.153 8.021 2.521 -1.3077 0.7269 -0.3029 46979TIP3 OH2 6041 9.345 4.832 13.201 -0.6068 0.2611 -0.0640 46979TIP3 H1 6042 9.399 4.758 13.174 -0.3282 0.6494 -0.5993 46979TIP3 H2 6043 9.405 4.906 13.205 -1.0394 0.6436 -0.4134 46980TIP3 OH2 6044 8.061 8.469 12.465 -0.1879 -0.4388 -0.2714 46980TIP3 H1 6045 8.031 8.504 12.381 0.6553 1.6113 0.2194 46980TIP3 H2 6046 8.157 8.476 12.461 -0.0310 -1.8930 0.2346 46981TIP3 OH2 6047 3.749 1.740 0.863 0.1610 -0.2701 0.4794 46981TIP3 H1 6048 3.715 1.830 0.864 -0.5212 -0.5140 0.3045 46981TIP3 H2 6049 3.804 1.734 0.941 1.7362 0.8526 -0.4839 46982TIP3 OH2 6050 11.715 1.350 10.516 0.3112 0.6979 -0.3359 46982TIP3 H1 6051 11.756 1.329 10.431 -0.4127 1.9797 -1.0336 46982TIP3 H2 6052 11.627 1.380 10.493 -0.6157 -0.7737 1.0384 46983TIP3 OH2 6053 0.601 2.775 4.193 -0.4767 -0.6127 0.5185 46983TIP3 H1 6054 0.645 2.693 4.173 -0.6327 0.1367 -3.9973 46983TIP3 H2 6055 0.510 2.751 4.207 -0.4956 -1.3147 -0.6385 46984TIP3 OH2 6056 10.669 5.225 4.144 -0.0720 0.0802 0.5892 46984TIP3 H1 6057 10.763 5.230 4.164 -0.4404 -1.3306 3.0319 46984TIP3 H2 6058 10.656 5.134 4.117 -0.6691 0.4054 -0.2426 46985TIP3 OH2 6059 11.689 6.622 9.046 -0.4302 0.8114 0.4801 46985TIP3 H1 6060 11.663 6.556 8.982 1.4464 -1.2706 1.7510 46985TIP3 H2 6061 11.776 6.650 9.019 -0.7846 2.0508 0.5422 46986TIP3 OH2 6062 6.352 8.383 13.481 -0.1319 -0.4856 -0.0289 46986TIP3 H1 6063 6.371 8.427 13.398 0.2017 0.6891 0.6454 46986TIP3 H2 6064 6.264 8.413 13.504 -0.1489 -0.6571 0.1266 46987TIP3 OH2 6065 6.279 3.243 11.049 -0.4328 0.6095 -0.2098 46987TIP3 H1 6066 6.284 3.149 11.034 0.7505 0.5233 0.6286 46987TIP3 H2 6067 6.369 3.273 11.043 0.0204 0.8420 4.6054 46988TIP3 OH2 6068 9.310 12.184 11.098 -0.8843 0.5368 0.0321 46988TIP3 H1 6069 9.313 0.011 11.061 -1.5311 0.4978 -0.1298 46988TIP3 H2 6070 9.218 12.171 11.121 -0.4565 0.7122 2.0419 46989TIP3 OH2 6071 5.620 11.489 13.746 -0.0094 0.3032 0.3105 46989TIP3 H1 6072 5.562 11.449 13.809 0.3847 -0.4690 0.1930 46989TIP3 H2 6073 5.642 11.574 13.784 -0.9104 0.4474 0.5238 46990TIP3 OH2 6074 11.235 5.352 2.214 -0.1238 0.2751 -0.5453 46990TIP3 H1 6075 11.229 5.370 2.308 -2.1250 0.5308 -0.6808 46990TIP3 H2 6076 11.144 5.348 2.185 0.4617 -0.1424 -2.4205 46991TIP3 OH2 6077 5.880 8.089 1.671 -0.1740 0.0987 -0.2889 46991TIP3 H1 6078 5.875 8.020 1.604 0.3614 0.4671 -0.7193 46991TIP3 H2 6079 5.821 8.059 1.740 0.2880 -0.9400 -0.3274 46992TIP3 OH2 6080 5.016 6.638 1.325 0.2300 0.3046 -0.1746 46992TIP3 H1 6081 5.029 6.733 1.327 0.3301 0.3158 -1.0574 46992TIP3 H2 6082 5.050 6.607 1.409 -1.8276 1.2881 1.1058 46993TIP3 OH2 6083 1.847 0.210 0.156 0.0611 0.2356 -0.2537 46993TIP3 H1 6084 1.854 0.303 0.137 -0.0403 0.5885 1.3300 46993TIP3 H2 6085 1.770 0.203 0.213 0.2464 -0.7798 -0.1095 46994TIP3 OH2 6086 6.200 8.593 1.313 -0.6061 -0.0691 -0.4690 46994TIP3 H1 6087 6.113 8.605 1.274 -0.7172 -1.3427 -0.6558 46994TIP3 H2 6088 6.204 8.500 1.335 -0.5227 0.5605 2.5986 46995TIP3 OH2 6089 4.399 3.372 11.614 0.1228 0.4357 -0.0617 46995TIP3 H1 6090 4.312 3.388 11.651 0.1339 1.1784 -0.3451 46995TIP3 H2 6091 4.459 3.415 11.676 0.3573 -0.6643 0.5103 46996TIP3 OH2 6092 0.421 8.336 11.128 0.3292 -0.0769 0.1765 46996TIP3 H1 6093 0.467 8.337 11.212 0.9436 0.7098 -0.1545 46996TIP3 H2 6094 0.332 8.364 11.148 0.1486 -1.0356 0.7389 46997TIP3 OH2 6095 9.883 2.715 3.562 0.6819 -0.5693 0.0594 46997TIP3 H1 6096 9.840 2.749 3.484 0.3312 -0.5795 0.2462 46997TIP3 H2 6097 9.970 2.688 3.532 0.3675 -1.0517 -0.4426 46998TIP3 OH2 6098 3.172 11.122 2.649 0.0408 -0.5941 0.5874 46998TIP3 H1 6099 3.233 11.063 2.603 -0.9177 -1.0116 -0.1910 46998TIP3 H2 6100 3.086 11.093 2.621 -0.5621 -0.3871 2.1229 46999TIP3 OH2 6101 0.135 4.586 1.062 -0.4840 -0.7041 -0.2077 46999TIP3 H1 6102 0.045 4.580 1.032 -0.1891 -3.4358 -0.7347 46999TIP3 H2 6103 0.177 4.647 1.001 -1.9506 0.8149 0.2077 47000TIP3 OH2 6104 11.289 8.803 13.079 0.8667 0.4893 -0.0182 47000TIP3 H1 6105 11.371 8.793 13.030 0.5139 -1.3164 -0.2791 47000TIP3 H2 6106 11.221 8.794 13.013 0.3338 -3.3789 0.8589 47001TIP3 OH2 6107 1.053 2.872 10.981 -0.7899 -0.6424 0.5175 47001TIP3 H1 6108 1.025 2.800 10.924 -0.7934 -1.5424 1.6285 47001TIP3 H2 6109 1.144 2.853 11.001 -0.4857 0.2240 0.0081 47002TIP3 OH2 6110 10.883 2.985 0.545 0.1011 -0.5786 0.1078 47002TIP3 H1 6111 10.974 2.958 0.531 0.5908 1.5234 -1.1554 47002TIP3 H2 6112 10.888 3.079 0.564 -1.8888 -0.0158 -1.7206 47003TIP3 OH2 6113 1.068 3.256 2.737 0.3494 0.0448 -0.8722 47003TIP3 H1 6114 1.105 3.271 2.650 0.0353 2.4122 -0.6482 47003TIP3 H2 6115 1.140 3.273 2.797 0.5645 -1.5779 -0.6166 47004TIP3 OH2 6116 8.478 0.180 5.246 0.4371 0.0438 -0.2593 47004TIP3 H1 6117 8.533 0.234 5.302 -0.4084 2.0347 -1.2398 47004TIP3 H2 6118 8.393 0.179 5.289 0.1945 0.2997 -0.7226 47005TIP3 OH2 6119 6.134 11.125 11.116 0.2525 0.1500 0.1487 47005TIP3 H1 6120 6.145 11.099 11.024 -0.2400 0.3297 0.0375 47005TIP3 H2 6121 6.181 11.208 11.123 -0.7220 0.7432 -0.2407 47006TIP3 OH2 6122 8.330 7.455 12.638 -0.2415 -0.0294 -0.0375 47006TIP3 H1 6123 8.308 7.527 12.696 0.5421 -0.1457 0.4074 47006TIP3 H2 6124 8.423 7.467 12.618 0.4740 -2.0411 1.6986 47007TIP3 OH2 6125 12.094 0.956 3.748 0.7056 -0.6184 -0.6504 47007TIP3 H1 6126 12.102 0.886 3.813 -4.2491 -1.1005 -0.1673 47007TIP3 H2 6127 12.073 0.912 3.666 -0.4214 0.1866 -0.8204 47008TIP3 OH2 6128 3.612 7.316 1.536 -0.1621 0.0894 0.1282 47008TIP3 H1 6129 3.637 7.235 1.582 -0.3028 -0.8297 -1.3403 47008TIP3 H2 6130 3.648 7.305 1.448 -1.8239 0.7693 -0.6715 47009TIP3 OH2 6131 3.583 10.966 10.876 0.1479 -0.4001 0.5263 47009TIP3 H1 6132 3.651 10.958 10.942 0.2627 -2.2539 0.2431 47009TIP3 H2 6133 3.569 10.877 10.844 -1.2951 0.1536 -0.5537 47010TIP3 OH2 6134 6.096 3.005 10.027 -0.4881 -0.3048 0.3229 47010TIP3 H1 6135 6.105 2.936 10.092 -0.4178 2.2579 3.2549 47010TIP3 H2 6136 6.123 3.085 10.072 1.8942 1.4063 -3.5951 47011TIP3 OH2 6137 3.923 11.261 4.996 -0.2382 0.4846 -0.0932 47011TIP3 H1 6138 3.926 11.226 5.085 -2.6224 0.2540 -0.0520 47011TIP3 H2 6139 3.952 11.188 4.941 1.7299 0.7806 0.4724 47012TIP3 OH2 6140 3.578 1.796 1.628 -0.2027 0.1642 -0.3585 47012TIP3 H1 6141 3.589 1.854 1.552 1.1848 0.2091 -0.1637 47012TIP3 H2 6142 3.667 1.764 1.646 -0.5856 -0.2246 0.9510 47013TIP3 OH2 6143 5.279 10.926 4.596 -0.1807 0.3197 -0.2180 47013TIP3 H1 6144 5.270 10.878 4.514 -3.8568 0.8695 -0.3364 47013TIP3 H2 6145 5.312 10.861 4.658 -0.7986 -1.1417 -1.3436 47014TIP3 OH2 6146 9.617 3.385 3.908 0.2731 -0.4326 0.2223 47014TIP3 H1 6147 9.582 3.307 3.866 -0.5144 -0.3540 0.7166 47014TIP3 H2 6148 9.708 3.389 3.879 0.4254 -1.7384 0.4666 47015TIP3 OH2 6149 11.114 5.723 1.080 0.6016 -0.0203 -0.4718 47015TIP3 H1 6150 11.182 5.656 1.090 0.5644 -0.0780 -0.6043 47015TIP3 H2 6151 11.031 5.676 1.087 0.5562 0.2948 1.3980 47016TIP3 OH2 6152 8.796 8.736 11.533 -0.1092 0.2062 0.9284 47016TIP3 H1 6153 8.722 8.713 11.589 -1.2050 1.5096 0.0708 47016TIP3 H2 6154 8.761 8.732 11.444 1.1324 -0.1254 0.4302 47017TIP3 OH2 6155 0.730 0.912 10.508 0.4111 -0.0634 -0.4838 47017TIP3 H1 6156 0.809 0.959 10.482 1.0371 -1.1721 -0.6342 47017TIP3 H2 6157 0.754 0.819 10.504 0.3615 -0.3803 3.4110 47018TIP3 OH2 6158 6.796 8.234 9.911 0.2257 0.0159 0.3816 47018TIP3 H1 6159 6.876 8.202 9.952 0.5461 -0.0906 -0.3123 47018TIP3 H2 6160 6.730 8.169 9.934 0.7213 -0.8081 -0.4483 47019TIP3 OH2 6161 11.622 3.339 2.942 0.1045 0.1638 -0.3608 47019TIP3 H1 6162 11.600 3.337 2.849 0.9562 -0.7749 -0.5695 47019TIP3 H2 6163 11.606 3.429 2.970 3.1901 1.4437 -2.2693 47020TIP3 OH2 6164 8.688 0.562 1.765 0.0053 -0.1896 0.1295 47020TIP3 H1 6165 8.651 0.533 1.848 1.7643 1.0570 1.4182 47020TIP3 H2 6166 8.761 0.502 1.748 0.6470 0.5180 0.3294 47021TIP3 OH2 6167 4.392 0.565 4.971 0.1031 0.7152 -0.3170 47021TIP3 H1 6168 4.404 0.533 4.882 -0.9095 1.5769 -0.7726 47021TIP3 H2 6169 4.404 0.660 4.965 -1.4451 0.9626 0.1740 47022TIP3 OH2 6170 12.011 0.133 9.483 0.2547 -1.0237 -0.3016 47022TIP3 H1 6171 11.967 0.215 9.465 1.3385 -0.6864 -1.5848 47022TIP3 H2 6172 11.946 0.065 9.463 -1.4741 -0.5600 3.0077 47023TIP3 OH2 6173 4.973 8.192 12.179 -0.0291 -0.2862 -0.1254 47023TIP3 H1 6174 4.915 8.150 12.115 0.9541 -1.7998 -0.0688 47023TIP3 H2 6175 4.948 8.285 12.176 -1.4191 -0.6529 -1.1746 47024TIP3 OH2 6176 11.992 3.082 13.559 0.1350 0.4964 -0.4124 47024TIP3 H1 6177 11.994 3.013 13.493 -1.2350 -0.2618 0.2864 47024TIP3 H2 6178 12.039 3.155 13.520 -2.5546 0.9216 -3.2225 47025TIP3 OH2 6179 3.557 9.789 0.638 0.3523 0.4214 0.0269 47025TIP3 H1 6180 3.499 9.834 0.577 -0.3678 -0.5907 -0.0604 47025TIP3 H2 6181 3.645 9.803 0.601 -0.1148 -0.7070 -1.6484 47026TIP3 OH2 6182 1.152 8.260 0.491 -0.1245 -0.1812 0.0853 47026TIP3 H1 6183 1.095 8.333 0.467 -0.6458 0.3360 2.5966 47026TIP3 H2 6184 1.135 8.193 0.425 -1.0849 1.2433 -1.1634 47027TIP3 OH2 6185 6.746 9.393 2.376 0.4013 -0.1951 0.1466 47027TIP3 H1 6186 6.799 9.468 2.350 -0.4330 0.3281 -0.0864 47027TIP3 H2 6187 6.741 9.339 2.297 -1.0864 0.7734 -0.4725 47028TIP3 OH2 6188 3.279 2.168 10.692 0.1492 -0.2454 -0.1964 47028TIP3 H1 6189 3.284 2.262 10.710 -2.1786 -0.4930 2.5334 47028TIP3 H2 6190 3.206 2.160 10.630 1.5271 -0.1765 -1.8842 47029TIP3 OH2 6191 1.431 5.462 4.202 -0.1928 0.3131 0.0672 47029TIP3 H1 6192 1.410 5.434 4.113 1.6834 1.2400 -0.7151 47029TIP3 H2 6193 1.346 5.467 4.246 -1.2064 0.2422 -1.7807 47030TIP3 OH2 6194 1.271 3.181 1.699 -0.1965 0.5247 0.6418 47030TIP3 H1 6195 1.243 3.215 1.614 -1.7362 0.5963 1.1465 47030TIP3 H2 6196 1.292 3.089 1.683 1.0152 0.9208 -0.1115 47031TIP3 OH2 6197 2.242 9.161 2.974 -0.3209 0.2071 -0.1588 47031TIP3 H1 6198 2.226 9.222 3.046 -1.9391 -0.7457 0.3498 47031TIP3 H2 6199 2.191 9.083 2.997 -1.9207 0.2993 -2.8812 47032TIP3 OH2 6200 5.543 4.020 1.674 0.5456 -0.0104 -0.0093 47032TIP3 H1 6201 5.448 4.023 1.658 0.6379 -1.1985 -0.8848 47032TIP3 H2 6202 5.554 4.064 1.758 -0.8364 -0.2574 0.3317 47033TIP3 OH2 6203 4.858 10.040 2.178 0.3190 -0.0973 -0.6375 47033TIP3 H1 6204 4.898 10.056 2.263 -2.2095 -0.1996 0.6554 47033TIP3 H2 6205 4.823 9.951 2.183 0.1701 -0.1327 -1.8117 47034TIP3 OH2 6206 3.046 2.251 9.965 -0.0814 0.1834 0.0278 47034TIP3 H1 6207 2.963 2.297 9.969 -0.3855 -0.3566 0.0019 47034TIP3 H2 6208 3.112 2.319 9.977 -0.5010 0.7105 -0.5973 47035TIP3 OH2 6209 5.778 2.773 2.090 0.1856 -0.4803 -0.5243 47035TIP3 H1 6210 5.711 2.839 2.105 0.9384 0.1608 0.1373 47035TIP3 H2 6211 5.732 2.700 2.049 -0.2770 1.3606 -3.5447 47036TIP3 OH2 6212 10.572 0.141 9.180 0.1712 -0.0518 0.2029 47036TIP3 H1 6213 10.657 0.111 9.211 -0.1088 -0.0580 0.9758 47036TIP3 H2 6214 10.592 0.189 9.099 0.8688 -0.3386 0.1973 47037TIP3 OH2 6215 11.503 11.564 0.640 -0.7707 -0.0026 0.4458 47037TIP3 H1 6216 11.586 11.529 0.670 0.2568 1.3389 -0.6939 47037TIP3 H2 6217 11.524 11.650 0.604 -2.2561 -0.4893 -1.8559 47038TIP3 OH2 6218 5.672 2.692 2.746 0.3356 -0.6830 -0.7860 47038TIP3 H1 6219 5.631 2.606 2.755 -1.7358 0.4010 1.5657 47038TIP3 H2 6220 5.743 2.692 2.810 1.9857 -1.4081 -2.5249 47039TIP3 OH2 6221 4.000 9.660 1.638 0.6097 0.5697 -0.4025 47039TIP3 H1 6222 4.069 9.718 1.672 1.3867 -0.3957 -0.2745 47039TIP3 H2 6223 4.012 9.578 1.686 -0.8529 0.4798 -0.1528 47040TIP3 OH2 6224 0.932 1.914 3.667 -0.1529 0.2214 0.0348 47040TIP3 H1 6225 1.009 1.858 3.656 1.5146 1.9966 1.8693 47040TIP3 H2 6226 0.868 1.879 3.605 2.3964 -0.8320 -2.2130 47041TIP3 OH2 6227 5.479 2.484 3.561 -0.1190 -0.4201 -0.2535 47041TIP3 H1 6228 5.555 2.454 3.611 -0.5298 -1.2053 -0.0983 47041TIP3 H2 6229 5.403 2.454 3.612 -0.5560 -1.5684 -1.5281 47042TIP3 OH2 6230 8.156 2.226 2.337 -0.1579 0.3343 -1.0889 47042TIP3 H1 6231 8.162 2.319 2.316 -1.1850 0.7516 0.2876 47042TIP3 H2 6232 8.157 2.223 2.433 3.3036 -1.3681 -1.0335 47043TIP3 OH2 6233 7.892 4.963 1.265 -0.9743 -0.8695 0.2180 47043TIP3 H1 6234 7.967 4.907 1.243 -0.1702 -0.6573 2.2258 47043TIP3 H2 6235 7.827 4.944 1.197 0.4205 -1.9846 -0.8606 47044TIP3 OH2 6236 2.551 10.794 9.295 -0.5536 -0.3695 -0.1873 47044TIP3 H1 6237 2.535 10.769 9.204 -1.5960 0.2676 -0.1975 47044TIP3 H2 6238 2.641 10.826 9.297 -1.1935 1.7250 -1.5022 47045TIP3 OH2 6239 9.265 7.807 12.698 -0.3679 -0.1456 -1.3142 47045TIP3 H1 6240 9.360 7.816 12.697 -0.4367 1.0630 0.0994 47045TIP3 H2 6241 9.233 7.876 12.641 -0.4157 -0.2007 -1.3546 47046TIP3 OH2 6242 7.975 0.202 12.278 0.4283 0.4057 0.1060 47046TIP3 H1 6243 7.998 0.154 12.357 0.9701 -1.3995 -1.0974 47046TIP3 H2 6244 7.883 0.224 12.290 0.4657 0.0584 1.1757 47047TIP3 OH2 6245 3.960 2.980 2.872 -0.3912 -0.1855 -0.0554 47047TIP3 H1 6246 3.927 3.020 2.792 1.1974 0.8696 -0.2055 47047TIP3 H2 6247 3.982 3.053 2.929 0.5148 -0.8823 0.5176 47048TIP3 OH2 6248 2.474 9.684 3.723 0.4427 -0.4573 1.0995 47048TIP3 H1 6249 2.398 9.648 3.678 0.8049 2.4316 -2.2451 47048TIP3 H2 6250 2.523 9.607 3.754 -2.0599 -2.4729 0.3445 47049TIP3 OH2 6251 2.149 9.077 0.718 -0.1495 0.1123 0.4349 47049TIP3 H1 6252 2.239 9.100 0.697 -0.7119 2.1854 0.0169 47049TIP3 H2 6253 2.117 9.032 0.641 0.2657 0.1879 0.2168 47050TIP3 OH2 6254 4.123 0.612 9.056 0.0614 0.6688 0.2753 47050TIP3 H1 6255 4.099 0.539 9.112 -1.3221 1.5311 0.8405 47050TIP3 H2 6256 4.099 0.584 8.968 0.5557 0.0261 0.3373 47051TIP3 OH2 6257 4.026 3.492 4.415 -0.1861 0.4863 0.6928 47051TIP3 H1 6258 4.068 3.435 4.480 1.7141 1.0893 0.0540 47051TIP3 H2 6259 4.077 3.480 4.336 0.2709 3.0362 0.5250 47052TIP3 OH2 6260 10.312 9.583 12.416 0.7107 0.4471 0.0127 47052TIP3 H1 6261 10.405 9.596 12.393 1.1334 -1.5241 0.4723 47052TIP3 H2 6262 10.266 9.593 12.332 1.6127 -0.8212 -0.6756 47053TIP3 OH2 6263 8.064 8.892 2.032 -0.1122 0.1835 0.3355 47053TIP3 H1 6264 8.015 8.847 1.964 -0.6633 0.0141 0.8338 47053TIP3 H2 6265 8.047 8.985 2.016 0.7755 0.2164 -0.5046 47054TIP3 OH2 6266 4.452 10.084 11.060 -0.0611 -0.3463 -0.6816 47054TIP3 H1 6267 4.432 10.134 11.139 -1.0112 -1.0744 -0.4334 47054TIP3 H2 6268 4.510 10.014 11.090 -0.8557 -0.9448 -0.5074 47055TIP3 OH2 6269 10.262 1.265 13.440 -0.0331 0.3128 -0.3835 47055TIP3 H1 6270 10.296 1.333 13.499 0.5020 -0.6813 0.4782 47055TIP3 H2 6271 10.330 1.254 13.374 -0.4491 1.1271 -0.9721 47056TIP3 OH2 6272 11.652 3.070 13.379 0.3336 -0.3210 0.1357 47056TIP3 H1 6273 11.569 3.108 13.352 -0.7047 -1.4135 1.6588 47056TIP3 H2 6274 11.663 2.994 13.322 0.3682 -0.0931 -0.1634 47057TIP3 OH2 6275 6.036 2.355 1.902 0.2421 -0.4043 0.1794 47057TIP3 H1 6276 6.083 2.272 1.912 -1.0779 -1.1429 0.4751 47057TIP3 H2 6277 6.069 2.410 1.973 3.1137 0.3556 -1.5957 47058TIP3 OH2 6278 10.863 8.253 2.137 0.4148 -0.2969 0.0355 47058TIP3 H1 6279 10.796 8.305 2.092 -0.1274 0.0892 1.2545 47058TIP3 H2 6280 10.879 8.179 2.079 -1.1053 -0.4221 -0.2532 47059TIP3 OH2 6281 0.716 0.342 11.642 -0.4579 -0.3314 -0.5133 47059TIP3 H1 6282 0.657 0.406 11.603 -0.7982 0.0180 0.5618 47059TIP3 H2 6283 0.670 0.258 11.633 -1.1557 -0.0563 0.3563 47060TIP3 OH2 6284 7.351 6.060 11.315 0.3003 -0.0469 -0.5249 47060TIP3 H1 6285 7.300 6.135 11.284 0.2041 0.2577 0.3292 47060TIP3 H2 6286 7.339 5.993 11.248 -2.6315 -0.5948 0.3990 47061TIP3 OH2 6287 1.196 8.746 11.859 0.4361 0.1983 -0.3026 47061TIP3 H1 6288 1.278 8.745 11.810 -0.7987 -2.0020 -2.5773 47061TIP3 H2 6289 1.208 8.681 11.928 0.2452 -1.0111 -1.3806 47062TIP3 OH2 6290 3.010 1.399 4.937 -0.0671 0.0820 -0.1236 47062TIP3 H1 6291 2.991 1.468 4.873 1.2498 2.7270 2.1361 47062TIP3 H2 6292 2.965 1.426 5.016 -0.6319 -2.4564 0.5126 47063TIP3 OH2 6293 0.809 3.123 12.614 0.5954 0.0210 0.0699 47063TIP3 H1 6294 0.866 3.118 12.691 -0.2975 -0.7059 0.7082 47063TIP3 H2 6295 0.732 3.071 12.638 -0.2381 0.7893 -0.8555 47064TIP3 OH2 6296 11.330 5.529 3.467 -0.1148 0.2552 0.0809 47064TIP3 H1 6297 11.236 5.515 3.482 -0.6563 2.3609 -0.9794 47064TIP3 H2 6298 11.352 5.469 3.395 -0.1995 -1.4826 1.4430 47065TIP3 OH2 6299 0.475 6.548 1.538 0.2679 -0.5958 -0.6960 47065TIP3 H1 6300 0.499 6.483 1.472 -1.0219 -0.1714 -1.6237 47065TIP3 H2 6301 0.379 6.548 1.539 0.0799 2.9025 -2.4637 47066TIP3 OH2 6302 0.375 1.600 0.268 0.3256 -0.6781 1.0374 47066TIP3 H1 6303 0.354 1.668 0.333 -0.8728 0.1871 -0.1775 47066TIP3 H2 6304 0.471 1.601 0.262 0.4284 -0.4238 2.3966 47067TIP3 OH2 6305 10.401 2.596 12.968 -0.3237 0.6739 -0.1422 47067TIP3 H1 6306 10.339 2.571 13.036 -0.7196 1.0667 -0.3538 47067TIP3 H2 6307 10.487 2.586 13.009 -0.5837 1.7688 0.7133 47068TIP3 OH2 6308 1.221 11.981 5.324 0.4994 0.4131 0.1666 47068TIP3 H1 6309 1.313 11.958 5.334 0.7499 1.3692 0.1312 47068TIP3 H2 6310 1.204 11.969 5.230 0.0713 -1.5551 0.4508 47069TIP3 OH2 6311 11.690 0.404 11.180 0.4065 -0.6735 -0.1906 47069TIP3 H1 6312 11.769 0.446 11.213 -0.0813 0.3059 -0.2452 47069TIP3 H2 6313 11.636 0.391 11.258 0.4253 -0.9159 -0.2176 47070TIP3 OH2 6314 6.118 9.765 9.374 -0.8698 -0.4294 -0.2266 47070TIP3 H1 6315 6.184 9.699 9.394 -2.9604 -2.6480 -0.1704 47070TIP3 H2 6316 6.147 9.805 9.293 0.9687 -0.6939 0.2561 47071TIP3 OH2 6317 5.123 4.845 10.970 0.3473 -0.1976 0.2357 47071TIP3 H1 6318 5.157 4.858 11.058 -0.3390 0.7312 0.3749 47071TIP3 H2 6319 5.040 4.892 10.968 0.5166 0.0997 -1.0110 47072TIP3 OH2 6320 3.986 8.544 1.584 0.1260 0.0368 -0.0431 47072TIP3 H1 6321 3.927 8.469 1.585 1.0637 -0.7117 0.9652 47072TIP3 H2 6322 3.998 8.564 1.491 1.2359 -2.1957 -0.4536 47073TIP3 OH2 6323 0.098 0.331 14.023 -0.2720 0.1307 0.0339 47073TIP3 H1 6324 0.037 0.387 14.071 -1.8685 -0.3114 -1.4138 47073TIP3 H2 6325 0.044 0.262 13.984 1.6349 -2.6707 1.9359 47074TIP3 OH2 6326 5.981 1.714 9.721 0.1720 0.6271 0.2950 47074TIP3 H1 6327 6.020 1.639 9.766 1.3476 0.7407 -0.5116 47074TIP3 H2 6328 5.935 1.761 9.791 1.1955 0.3099 1.2219 47075TIP3 OH2 6329 2.104 10.594 1.503 -0.6641 -0.7349 -0.1085 47075TIP3 H1 6330 2.102 10.513 1.452 -0.8395 -0.7106 -0.1405 47075TIP3 H2 6331 2.140 10.659 1.442 -1.4242 -0.5746 -0.3889 47076TIP3 OH2 6332 4.809 3.996 11.704 0.2545 0.0150 -0.1712 47076TIP3 H1 6333 4.817 3.904 11.678 1.2078 0.5343 -1.8918 47076TIP3 H2 6334 4.895 4.019 11.738 0.3777 0.5749 -0.8464 47077TIP3 OH2 6335 1.600 3.619 1.237 -0.0100 -0.9332 -0.0487 47077TIP3 H1 6336 1.547 3.617 1.317 1.5257 -2.1392 0.9790 47077TIP3 H2 6337 1.689 3.637 1.267 0.5599 -1.1457 -1.5171 47078TIP3 OH2 6338 3.774 0.693 3.466 -0.2256 0.3169 -0.3016 47078TIP3 H1 6339 3.755 0.776 3.423 0.2989 -1.1016 -3.5026 47078TIP3 H2 6340 3.862 0.669 3.436 -0.2372 -1.2713 0.7831 47079TIP3 OH2 6341 9.402 7.352 2.574 0.0194 -0.3167 -0.2265 47079TIP3 H1 6342 9.410 7.260 2.601 -1.0565 -1.2156 -2.6410 47079TIP3 H2 6343 9.489 7.377 2.546 0.4134 -0.4416 0.8413 47080TIP3 OH2 6344 5.540 1.905 5.537 -0.2462 -0.0231 0.8006 47080TIP3 H1 6345 5.514 1.997 5.533 -1.2399 -0.3454 -1.2453 47080TIP3 H2 6346 5.608 1.903 5.605 -0.2675 2.1754 0.9782 47081TIP3 OH2 6347 9.835 7.384 11.116 -0.3090 -0.5514 0.1907 47081TIP3 H1 6348 9.857 7.462 11.065 0.2610 0.8228 2.3940 47081TIP3 H2 6349 9.741 7.390 11.131 -0.2135 -0.1332 0.6114 47082TIP3 OH2 6350 0.940 8.787 12.519 0.2985 0.0218 -0.0294 47082TIP3 H1 6351 0.997 8.806 12.593 4.6122 -0.9595 -2.7206 47082TIP3 H2 6352 0.900 8.871 12.497 2.7896 1.4676 0.5347 47083TIP3 OH2 6353 11.816 8.149 11.574 -0.4437 0.4797 0.4748 47083TIP3 H1 6354 11.765 8.099 11.510 -1.7665 0.9419 1.1225 47083TIP3 H2 6355 11.873 8.084 11.615 -1.3243 -0.2965 0.5124 47084TIP3 OH2 6356 6.946 1.123 4.750 0.3448 -0.1623 0.5643 47084TIP3 H1 6357 6.874 1.072 4.786 1.3495 -1.4210 0.8575 47084TIP3 H2 6358 6.908 1.209 4.733 -1.2172 -0.7947 0.6979 47085TIP3 OH2 6359 2.322 2.944 3.723 -0.3815 0.1610 0.1138 47085TIP3 H1 6360 2.395 2.899 3.766 -2.1819 -2.6232 0.4840 47085TIP3 H2 6361 2.262 2.966 3.795 -0.6995 0.8456 -0.3590 47086TIP3 OH2 6362 9.220 0.017 1.941 -0.7826 -0.6277 0.3528 47086TIP3 H1 6363 9.212 0.084 1.873 0.2789 -1.0287 -0.1875 47086TIP3 H2 6364 9.131 0.003 1.972 -1.1192 0.4528 -0.0865 47087TIP3 OH2 6365 11.114 1.716 12.522 0.3405 -0.0451 0.2249 47087TIP3 H1 6366 11.074 1.797 12.554 -0.4920 -0.4637 0.2667 47087TIP3 H2 6367 11.042 1.652 12.522 1.2721 -1.1536 1.4922 47088TIP3 OH2 6368 8.650 2.672 12.160 -0.1596 -0.2452 0.7921 47088TIP3 H1 6369 8.661 2.623 12.242 -1.8390 -3.0912 -0.4941 47088TIP3 H2 6370 8.567 2.719 12.171 -0.5408 -0.8668 0.6858 47089TIP3 OH2 6371 4.732 8.040 10.249 0.1490 -0.2455 0.0532 47089TIP3 H1 6372 4.691 8.021 10.334 -0.1382 -1.3900 -0.3192 47089TIP3 H2 6373 4.775 8.124 10.261 -1.0814 0.2888 0.9066 47090TIP3 OH2 6374 11.998 4.525 9.193 -0.1637 -0.1874 0.3568 47090TIP3 H1 6375 11.925 4.566 9.146 0.8377 0.2263 -0.8820 47090TIP3 H2 6376 12.010 4.580 9.271 -1.5402 -0.6079 0.8992 47091TIP3 OH2 6377 8.404 10.325 13.451 1.1907 0.1815 -0.7199 47091TIP3 H1 6378 8.415 10.302 13.543 2.0307 1.0594 -0.5858 47091TIP3 H2 6379 8.488 10.304 13.410 0.7068 -0.5488 -1.3804 47092TIP3 OH2 6380 5.953 5.302 0.825 0.0595 -0.3098 -0.5359 47092TIP3 H1 6381 5.967 5.323 0.917 -0.5787 1.4520 -0.8024 47092TIP3 H2 6382 5.942 5.207 0.823 0.2173 -0.3841 1.1810 47093TIP3 OH2 6383 0.536 2.291 0.777 -0.2376 0.2996 0.2911 47093TIP3 H1 6384 0.624 2.287 0.739 0.0526 0.5255 0.9288 47093TIP3 H2 6385 0.549 2.325 0.865 -0.9075 -0.1782 0.5858 47094TIP3 OH2 6386 5.473 8.425 2.664 -0.0834 0.0148 -0.2064 47094TIP3 H1 6387 5.449 8.503 2.715 1.0609 1.3706 -1.6383 47094TIP3 H2 6388 5.567 8.414 2.679 -0.5295 -2.4162 1.5991 47095TIP3 OH2 6389 4.391 7.121 3.619 0.1503 -0.0033 -0.0849 47095TIP3 H1 6390 4.310 7.075 3.593 -0.8730 1.3810 0.5105 47095TIP3 H2 6391 4.449 7.110 3.544 -1.2907 0.5223 -1.3541 47096TIP3 OH2 6392 11.753 10.013 3.259 -0.4596 0.6834 -0.3090 47096TIP3 H1 6393 11.686 10.011 3.191 0.3625 1.5292 -1.1810 47096TIP3 H2 6394 11.803 9.933 3.245 0.2767 1.2983 -1.3259 47097TIP3 OH2 6395 8.135 0.414 11.800 -0.6085 -0.1325 -0.1288 47097TIP3 H1 6396 8.115 0.506 11.813 -1.3049 -0.3196 0.2145 47097TIP3 H2 6397 8.113 0.373 11.884 -1.2921 -0.7599 -0.5971 47098TIP3 OH2 6398 3.638 2.890 4.044 0.4206 0.2063 -0.3561 47098TIP3 H1 6399 3.608 2.979 4.065 -0.4392 -0.3671 1.0224 47098TIP3 H2 6400 3.565 2.851 3.996 -0.1774 -0.4746 1.0552 47099TIP3 OH2 6401 6.648 3.206 3.267 0.2181 0.1680 -0.1697 47099TIP3 H1 6402 6.571 3.260 3.284 0.0963 0.0739 -0.4140 47099TIP3 H2 6403 6.712 3.234 3.332 -0.0476 0.1925 0.0865 47100TIP3 OH2 6404 4.107 1.725 13.306 -1.2319 0.6446 0.3697 47100TIP3 H1 6405 4.141 1.638 13.327 -2.0992 0.6497 1.8979 47100TIP3 H2 6406 4.071 1.715 13.217 -0.2279 -0.2125 0.0417 47101TIP3 OH2 6407 0.643 0.105 0.249 -0.0619 -0.2994 -0.2483 47101TIP3 H1 6408 0.646 0.130 0.157 -1.2038 -1.9435 -0.7651 47101TIP3 H2 6409 0.562 0.144 0.282 0.5220 0.5901 0.1834 47102TIP3 OH2 6410 0.038 10.837 4.359 0.2171 0.3707 -0.2344 47102TIP3 H1 6411 0.106 10.904 4.356 1.0744 -0.4336 0.7406 47102TIP3 H2 6412 12.217 10.887 4.360 0.8574 1.5102 2.1515 47103TIP3 OH2 6413 4.132 3.204 4.319 0.1470 0.5735 0.8486 47103TIP3 H1 6414 4.150 3.116 4.351 -0.3802 0.0765 -0.1790 47103TIP3 H2 6415 4.219 3.244 4.309 0.7430 -1.1554 -2.2639 47104TIP3 OH2 6416 6.160 7.337 1.043 0.3706 0.5265 -0.0147 47104TIP3 H1 6417 6.225 7.403 1.068 -0.4445 0.6765 1.8560 47104TIP3 H2 6418 6.205 7.254 1.055 0.4926 0.6532 0.4338 47105TIP3 OH2 6419 10.092 0.605 2.816 0.1785 -0.3497 -0.0753 47105TIP3 H1 6420 10.003 0.572 2.829 -0.3631 0.8149 -0.6315 47105TIP3 H2 6421 10.107 0.598 2.722 -0.4141 2.0138 -0.3990 47106TIP3 OH2 6422 10.599 11.365 12.917 0.1739 -0.2531 -0.2213 47106TIP3 H1 6423 10.533 11.367 12.987 -0.3742 -0.0463 -0.7415 47106TIP3 H2 6424 10.550 11.384 12.837 1.0113 0.9025 -0.4937 47107TIP3 OH2 6425 11.769 4.894 1.961 0.2435 -0.3229 0.3348 47107TIP3 H1 6426 11.762 4.812 2.010 0.9664 0.1490 1.2711 47107TIP3 H2 6427 11.734 4.960 2.021 1.6415 0.3437 0.4486 47108TIP3 OH2 6428 1.369 10.392 10.715 0.1828 0.0008 0.0874 47108TIP3 H1 6429 1.419 10.405 10.796 0.8177 -0.5746 -0.2002 47108TIP3 H2 6430 1.333 10.478 10.695 0.8364 0.3663 0.4511 47109TIP3 OH2 6431 1.863 4.518 11.860 -0.4002 0.3853 -0.3181 47109TIP3 H1 6432 1.933 4.475 11.909 -0.8754 -2.9175 -2.1924 47109TIP3 H2 6433 1.801 4.548 11.927 2.0190 2.1033 1.2938 47110TIP3 OH2 6434 1.653 9.336 3.265 -0.6728 0.1201 -0.0195 47110TIP3 H1 6435 1.741 9.318 3.231 -0.2776 1.0741 0.4768 47110TIP3 H2 6436 1.598 9.267 3.227 0.1020 0.0860 -1.1094 47111TIP3 OH2 6437 4.335 12.165 0.784 0.0822 -0.3309 0.2646 47111TIP3 H1 6438 4.322 12.076 0.750 -0.1890 0.5437 -2.1293 47111TIP3 H2 6439 4.305 12.161 0.875 -0.1138 -2.6217 0.1471 47112TIP3 OH2 6440 9.451 2.714 11.959 0.2183 0.5339 0.5909 47112TIP3 H1 6441 9.540 2.697 11.991 -0.9749 -0.7847 3.5444 47112TIP3 H2 6442 9.407 2.756 12.032 -2.2140 -0.9452 0.0767 47113TIP3 OH2 6443 6.745 1.461 12.587 0.3498 -0.4780 -0.4342 47113TIP3 H1 6444 6.712 1.485 12.500 1.1158 -0.7003 -0.7912 47113TIP3 H2 6445 6.666 1.449 12.640 -0.1041 1.4888 -0.5920 47114TIP3 OH2 6446 8.706 10.702 9.370 -0.0646 -0.5808 0.3030 47114TIP3 H1 6447 8.731 10.709 9.278 -0.1903 -0.4349 0.2803 47114TIP3 H2 6448 8.739 10.616 9.397 0.8526 -0.2125 0.3869 47115TIP3 OH2 6449 8.900 9.034 12.382 -0.2203 0.7560 0.4295 47115TIP3 H1 6450 8.821 8.994 12.418 -1.6566 1.6551 -1.5189 47115TIP3 H2 6451 8.912 9.114 12.433 -1.4051 1.2971 -0.0857 47116TIP3 OH2 6452 9.656 11.404 2.751 -0.1302 -0.0195 -0.1948 47116TIP3 H1 6453 9.612 11.322 2.777 -0.7693 0.2545 -0.4082 47116TIP3 H2 6454 9.664 11.453 2.833 0.0721 -0.2084 -0.1002 47117TIP3 OH2 6455 9.698 11.451 14.168 -0.0963 -0.0284 0.1970 47117TIP3 H1 6456 9.624 11.445 14.109 -0.4405 0.8086 0.5241 47117TIP3 H2 6457 9.664 11.497 0.012 0.9271 1.0207 0.0576 47118TIP3 OH2 6458 0.823 12.239 12.762 0.1354 0.7954 0.6740 47118TIP3 H1 6459 0.847 0.068 12.784 0.1197 1.3009 -1.1693 47118TIP3 H2 6460 0.751 12.248 12.700 0.9705 -0.4219 -0.5413 47119TIP3 OH2 6461 7.208 8.564 11.487 -0.4400 0.3110 0.0415 47119TIP3 H1 6462 7.233 8.650 11.451 -1.6603 1.1979 1.1987 47119TIP3 H2 6463 7.265 8.552 11.563 1.0918 -0.8599 -1.2366 47120TIP3 OH2 6464 1.055 6.801 8.614 0.0649 0.2485 0.2369 47120TIP3 H1 6465 1.070 6.763 8.701 -1.4946 0.9431 0.8600 47120TIP3 H2 6466 0.986 6.747 8.576 -0.5066 0.9927 0.1752 47121TIP3 OH2 6467 7.858 0.511 12.100 -0.3845 0.0247 0.2694 47121TIP3 H1 6468 7.922 0.449 12.065 0.5597 -0.0929 2.0793 47121TIP3 H2 6469 7.855 0.581 12.036 -0.6726 -1.3505 -1.3025 47122TIP3 OH2 6470 11.714 7.651 2.260 -0.3065 0.0121 0.1810 47122TIP3 H1 6471 11.709 7.622 2.351 0.0196 0.4968 0.3623 47122TIP3 H2 6472 11.624 7.643 2.227 -0.2981 -0.8012 0.3393 47123TIP3 OH2 6473 7.361 10.489 11.703 0.6398 -0.0733 0.4477 47123TIP3 H1 6474 7.314 10.552 11.648 0.9217 -0.7642 -0.6184 47123TIP3 H2 6475 7.452 10.496 11.675 0.7729 -0.5180 0.7551 47124TIP3 OH2 6476 2.416 0.382 4.458 0.1016 -0.0171 -0.0378 47124TIP3 H1 6477 2.336 0.412 4.500 1.0690 0.7309 1.3705 47124TIP3 H2 6478 2.404 0.288 4.446 0.3088 -0.5918 3.3379 47125TIP3 OH2 6479 4.905 11.012 2.954 -0.1811 0.0575 -0.0631 47125TIP3 H1 6480 4.956 10.989 3.031 0.1025 1.1914 0.1141 47125TIP3 H2 6481 4.839 11.073 2.986 0.0548 0.6840 -0.7324 47126TIP3 OH2 6482 9.794 7.557 13.450 0.0137 -0.3411 0.1079 47126TIP3 H1 6483 9.864 7.566 13.515 1.7647 -0.6784 -1.6442 47126TIP3 H2 6484 9.838 7.525 13.372 -2.1426 -0.6202 -1.0600 47127TIP3 OH2 6485 10.324 5.003 4.442 -0.1869 0.7790 -0.0142 47127TIP3 H1 6486 10.354 4.982 4.531 -2.7700 0.5027 0.8855 47127TIP3 H2 6487 10.398 4.979 4.386 1.0306 -0.3489 1.9338 47128TIP3 OH2 6488 1.634 11.593 10.299 -0.2144 0.0215 0.5172 47128TIP3 H1 6489 1.719 11.550 10.296 0.7312 1.6627 1.8037 47128TIP3 H2 6490 1.589 11.551 10.373 0.0219 0.0605 0.6857 47129TIP3 OH2 6491 10.237 10.617 11.400 0.1755 -0.0499 -0.0762 47129TIP3 H1 6492 10.266 10.529 11.423 1.5272 0.2824 -0.3815 47129TIP3 H2 6493 10.142 10.611 11.395 0.3310 -2.0894 -2.4418 47130TIP3 OH2 6494 5.904 7.233 5.508 -0.1047 0.1130 0.1776 47130TIP3 H1 6495 5.904 7.309 5.451 2.1112 1.0467 1.2859 47130TIP3 H2 6496 5.918 7.269 5.596 -1.2563 -1.4254 1.0424 47131TIP3 OH2 6497 3.213 7.877 3.887 0.0919 -0.0472 0.2594 47131TIP3 H1 6498 3.271 7.814 3.930 1.2633 0.1650 -0.9229 47131TIP3 H2 6499 3.156 7.824 3.832 -0.6576 -0.2355 1.1974 47132TIP3 OH2 6500 6.421 7.070 10.736 0.1748 -0.1120 -0.4282 47132TIP3 H1 6501 6.347 7.119 10.772 1.5804 1.5003 0.3976 47132TIP3 H2 6502 6.384 6.984 10.715 -1.5148 0.0299 1.6061 47133TIP3 OH2 6503 9.350 9.217 13.602 -0.2029 -0.2771 -0.3882 47133TIP3 H1 6504 9.425 9.169 13.637 0.0738 0.1154 -0.4337 47133TIP3 H2 6505 9.329 9.171 13.520 -0.0593 -0.4368 -0.3365 47134TIP3 OH2 6506 5.826 2.074 13.455 -0.2136 0.3545 0.2214 47134TIP3 H1 6507 5.790 2.148 13.406 -1.6398 0.8542 1.9389 47134TIP3 H2 6508 5.760 2.055 13.522 0.8273 -1.4968 0.7860 47135TIP3 OH2 6509 6.772 1.578 4.092 0.4372 0.4477 -0.2872 47135TIP3 H1 6510 6.740 1.494 4.058 -2.8917 1.7877 -0.7919 47135TIP3 H2 6511 6.741 1.581 4.182 -0.8512 1.7477 -0.7453 47136TIP3 OH2 6512 1.506 11.374 1.792 -0.1487 0.0839 -0.7930 47136TIP3 H1 6513 1.481 11.395 1.702 -0.5781 0.2191 -0.6450 47136TIP3 H2 6514 1.493 11.456 1.840 1.3822 0.4014 -0.8654 47137TIP3 OH2 6515 7.778 0.096 1.614 0.4211 0.0491 -0.0235 47137TIP3 H1 6516 7.739 0.180 1.591 -0.1259 -0.8371 -2.6179 47137TIP3 H2 6517 7.772 0.043 1.534 0.9472 -2.3931 1.4358 47138TIP3 OH2 6518 1.087 4.500 1.445 0.1861 0.1687 0.3957 47138TIP3 H1 6519 1.088 4.430 1.511 -2.9485 0.8389 1.3492 47138TIP3 H2 6520 1.070 4.455 1.362 0.7361 -0.4013 0.5853 47139TIP3 OH2 6521 10.616 2.258 2.211 0.2383 -0.2004 -0.1509 47139TIP3 H1 6522 10.587 2.173 2.176 0.5674 0.4739 -2.1869 47139TIP3 H2 6523 10.695 2.279 2.162 -0.4170 1.7845 -0.4582 47140TIP3 OH2 6524 8.993 0.846 12.471 0.5976 -0.1651 0.0512 47140TIP3 H1 6525 8.928 0.776 12.466 0.9330 -0.5312 0.6701 47140TIP3 H2 6526 9.025 0.855 12.381 1.0548 -1.3035 0.0753 47141TIP3 OH2 6527 8.076 10.644 11.745 -0.8663 0.0846 -0.2847 47141TIP3 H1 6528 8.147 10.677 11.800 0.0181 0.0633 -1.3796 47141TIP3 H2 6529 8.017 10.600 11.806 -0.2282 0.5854 0.7219 47142TIP3 OH2 6530 7.187 8.571 1.755 0.2508 0.0800 0.2154 47142TIP3 H1 6531 7.218 8.551 1.844 -0.1462 -0.1194 0.3122 47142TIP3 H2 6532 7.116 8.633 1.768 1.0751 1.1095 -0.0508 47143TIP3 OH2 6533 6.651 8.739 9.100 -0.1225 -0.2796 -0.0965 47143TIP3 H1 6534 6.712 8.774 9.035 2.4325 -0.4145 2.0109 47143TIP3 H2 6535 6.624 8.815 9.151 -0.8326 -0.3719 -0.3365 47144TIP3 OH2 6536 11.202 9.291 2.858 -0.2645 -0.0965 -0.5712 47144TIP3 H1 6537 11.208 9.295 2.762 0.0813 0.6913 -0.5292 47144TIP3 H2 6538 11.294 9.287 2.886 -0.3817 -1.3213 -0.2909 47145TIP3 OH2 6539 10.961 2.503 4.478 -0.0815 -0.0732 0.0970 47145TIP3 H1 6540 10.979 2.421 4.524 0.1350 0.3394 0.7647 47145TIP3 H2 6541 10.886 2.541 4.525 -0.1432 0.1374 -0.1679 47146TIP3 OH2 6542 6.426 6.607 3.603 -0.0385 0.8839 -0.2311 47146TIP3 H1 6543 6.479 6.566 3.535 0.6817 1.4721 -0.0380 47146TIP3 H2 6544 6.456 6.697 3.606 0.0651 0.8312 0.9824 47147TIP3 OH2 6545 1.111 4.716 11.916 -0.4015 -0.2427 -0.2451 47147TIP3 H1 6546 1.025 4.710 11.957 -0.1901 -2.7830 -0.0124 47147TIP3 H2 6547 1.125 4.810 11.903 -2.1528 0.4034 1.9001 47148TIP3 OH2 6548 1.738 0.158 9.915 0.0273 0.5028 0.2500 47148TIP3 H1 6549 1.781 0.223 9.860 1.3785 -0.1301 0.5148 47148TIP3 H2 6550 1.800 0.084 9.918 -1.5575 -0.9168 -0.2663 47149TIP3 OH2 6551 1.840 6.708 11.453 -0.0032 -0.2762 0.2703 47149TIP3 H1 6552 1.855 6.627 11.404 2.4275 0.4869 -0.4061 47149TIP3 H2 6553 1.821 6.773 11.385 -0.8230 -0.0446 0.7191 47150TIP3 OH2 6554 5.140 7.893 4.708 0.0780 0.1255 -0.1940 47150TIP3 H1 6555 5.056 7.940 4.701 0.4502 0.7524 -0.4992 47150TIP3 H2 6556 5.181 7.905 4.622 0.1643 -0.8040 -0.2977 47151TIP3 OH2 6557 10.752 9.814 11.590 0.7722 -0.5978 -0.7945 47151TIP3 H1 6558 10.771 9.745 11.526 -0.0836 -1.0746 -0.5628 47151TIP3 H2 6559 10.657 9.826 11.584 0.9735 1.0151 -1.2631 47152TIP3 OH2 6560 10.748 2.519 2.380 0.1789 0.3640 -0.2717 47152TIP3 H1 6561 10.705 2.434 2.384 -0.7273 0.8503 1.8664 47152TIP3 H2 6562 10.821 2.507 2.319 -0.3680 -1.7131 -0.5802 47153TIP3 OH2 6563 10.731 0.517 11.973 0.0148 -0.2277 0.6084 47153TIP3 H1 6564 10.803 0.579 11.956 -0.7105 0.6213 0.5396 47153TIP3 H2 6565 10.736 0.455 11.901 -1.4035 1.8141 -1.3798 47154TIP3 OH2 6566 7.560 1.185 0.067 -0.6580 -0.3979 -0.6030 47154TIP3 H1 6567 7.491 1.243 0.035 1.3903 2.6561 0.0714 47154TIP3 H2 6568 7.629 1.191 0.001 1.6602 2.1717 1.7737 47155TIP3 OH2 6569 4.591 8.313 4.517 -0.6062 0.4049 0.2877 47155TIP3 H1 6570 4.562 8.279 4.602 2.0718 1.2555 1.6520 47155TIP3 H2 6571 4.590 8.408 4.527 0.6062 0.4976 -0.2641 47156TIP3 OH2 6572 11.985 11.028 4.640 -0.3043 0.2453 -0.4803 47156TIP3 H1 6573 11.932 10.989 4.709 -0.6812 2.4417 0.5645 47156TIP3 H2 6574 12.039 10.956 4.607 -0.5425 -1.0112 1.6888 47157TIP3 OH2 6575 3.951 4.248 11.881 0.3033 0.2313 0.5771 47157TIP3 H1 6576 3.869 4.232 11.834 0.3777 2.5752 -0.4802 47157TIP3 H2 6577 3.932 4.223 11.971 -3.3126 5.0740 1.5534 47158TIP3 OH2 6578 0.286 8.070 3.660 -0.1621 -0.4464 0.5928 47158TIP3 H1 6579 0.275 8.085 3.566 0.1088 0.0641 0.6389 47158TIP3 H2 6580 0.228 7.997 3.680 -1.0283 0.1233 0.2247 47159TIP3 OH2 6581 9.065 4.742 13.342 0.2600 -0.0081 0.3177 47159TIP3 H1 6582 8.969 4.740 13.336 0.2029 -0.6076 1.1394 47159TIP3 H2 6583 9.094 4.770 13.256 -0.6768 0.8449 0.2579 47160TIP3 OH2 6584 11.676 3.549 11.707 0.2351 -0.5373 0.3156 47160TIP3 H1 6585 11.761 3.590 11.724 0.0366 0.4562 -0.9508 47160TIP3 H2 6586 11.640 3.599 11.634 -0.9677 -1.6402 0.1313 47161TIP3 OH2 6587 6.295 4.983 1.948 0.1560 -0.4324 0.1660 47161TIP3 H1 6588 6.333 4.969 1.861 -2.6226 0.0998 -1.2445 47161TIP3 H2 6589 6.265 4.896 1.975 -2.4706 -0.0741 -1.2640 47162TIP3 OH2 6590 3.094 9.033 2.888 -0.1791 -0.1721 -0.0189 47162TIP3 H1 6591 3.074 9.101 2.823 -0.7657 -1.7488 -1.5659 47162TIP3 H2 6592 3.189 9.039 2.900 0.0976 -0.4959 -1.8143 47163TIP3 OH2 6593 11.932 2.290 3.753 -0.1217 0.2632 0.6993 47163TIP3 H1 6594 11.902 2.240 3.829 -0.2135 0.7622 0.9971 47163TIP3 H2 6595 11.969 2.225 3.694 0.9707 -0.0007 1.6597 47164TIP3 OH2 6596 1.441 7.897 12.594 0.1841 -0.0604 -0.0275 47164TIP3 H1 6597 1.394 7.847 12.527 0.5476 0.7715 -0.9191 47164TIP3 H2 6598 1.495 7.832 12.640 -1.1117 -0.8756 0.4024 47165TIP3 OH2 6599 1.045 12.119 11.422 -0.4727 -0.2241 -0.0220 47165TIP3 H1 6600 0.950 12.132 11.421 -0.5977 -0.4936 2.1878 47165TIP3 H2 6601 1.075 12.167 11.500 0.8804 -1.9823 0.6125 47166TIP3 OH2 6602 5.711 10.916 4.045 0.0651 0.4597 -0.2183 47166TIP3 H1 6603 5.722 10.845 3.982 -0.7013 0.6485 -0.5719 47166TIP3 H2 6604 5.762 10.988 4.010 2.2489 -0.3908 0.9738 47167TIP3 OH2 6605 7.346 7.264 14.117 -0.1760 0.0862 -0.0324 47167TIP3 H1 6606 7.257 7.265 14.153 0.5447 1.7742 1.8466 47167TIP3 H2 6607 7.347 7.336 14.054 0.2195 0.9068 0.9062 47168TIP3 OH2 6608 12.154 6.137 10.729 -0.1147 -0.4961 0.4372 47168TIP3 H1 6609 12.145 6.049 10.692 1.1897 -0.6837 0.5046 47168TIP3 H2 6610 12.118 6.130 10.817 1.7648 -1.5341 1.1916 47169TIP3 OH2 6611 3.480 3.737 11.781 -0.1976 0.4439 0.6201 47169TIP3 H1 6612 3.427 3.714 11.704 0.7541 -1.2355 0.4114 47169TIP3 H2 6613 3.523 3.655 11.805 2.8417 1.8362 0.3494 47170TIP3 OH2 6614 6.416 3.476 3.777 -0.2421 -0.3143 -0.2773 47170TIP3 H1 6615 6.496 3.446 3.820 -0.4177 -0.9417 -0.3780 47170TIP3 H2 6616 6.415 3.431 3.692 -0.9530 -0.7048 -0.0715 47171TIP3 OH2 6617 3.692 1.402 10.950 -0.2318 -0.1851 -0.0808 47171TIP3 H1 6618 3.611 1.436 10.987 -0.9785 -1.4891 -0.4772 47171TIP3 H2 6619 3.666 1.362 10.867 1.1565 1.2256 -1.2505 47172TIP3 OH2 6620 8.766 8.110 10.670 -0.4451 -0.1667 0.3630 47172TIP3 H1 6621 8.695 8.047 10.685 1.3901 -2.9844 -1.7177 47172TIP3 H2 6622 8.812 8.075 10.593 3.3386 1.3582 1.7359 47173TIP3 OH2 6623 3.988 3.022 14.107 0.1983 -0.1686 -0.7242 47173TIP3 H1 6624 4.076 3.001 14.137 0.6391 2.7096 0.2799 47173TIP3 H2 6625 3.943 3.053 14.185 -1.5144 -0.8559 -1.3769 47174TIP3 OH2 6626 9.839 1.034 0.661 -0.6080 -0.2590 0.2469 47174TIP3 H1 6627 9.916 0.986 0.693 -0.4981 -0.0911 0.2366 47174TIP3 H2 6628 9.784 1.046 0.738 0.0332 0.8615 0.5582 47175TIP3 OH2 6629 0.883 0.375 10.424 -0.2481 0.3623 -0.7518 47175TIP3 H1 6630 0.932 0.456 10.404 1.4922 -0.8467 -1.6587 47175TIP3 H2 6631 0.862 0.339 10.338 -2.3219 0.5383 -0.3730 47176TIP3 OH2 6632 4.189 9.751 4.474 0.4204 0.3646 -0.2119 47176TIP3 H1 6633 4.226 9.824 4.525 1.6159 -0.0700 -0.4088 47176TIP3 H2 6634 4.183 9.786 4.385 0.8186 0.2850 -0.2713 47177TIP3 OH2 6635 10.027 4.827 2.511 0.0686 -0.4487 0.0422 47177TIP3 H1 6636 10.071 4.843 2.594 -2.6907 0.1933 1.5045 47177TIP3 H2 6637 10.061 4.893 2.452 1.2632 -0.1996 0.9716 47178TIP3 OH2 6638 1.957 6.007 13.923 0.0839 -0.6026 -0.3820 47178TIP3 H1 6639 2.008 5.980 13.999 0.5996 -1.2208 -0.9374 47178TIP3 H2 6640 1.954 5.930 13.867 -2.7046 -1.0799 0.2669 47179TIP3 OH2 6641 7.391 8.342 2.819 -0.3377 -0.0662 0.2634 47179TIP3 H1 6642 7.450 8.408 2.855 0.4377 -0.8269 0.4441 47179TIP3 H2 6643 7.428 8.258 2.848 -1.3644 -0.5782 0.1490 47180TIP3 OH2 6644 9.221 10.570 1.736 -0.5812 -0.2410 0.1511 47180TIP3 H1 6645 9.159 10.552 1.807 -0.8946 2.4634 0.6772 47180TIP3 H2 6646 9.168 10.609 1.667 0.4431 2.4478 0.7447 47181TIP3 OH2 6647 9.107 8.147 4.516 -0.2148 -0.1670 0.4902 47181TIP3 H1 6648 9.066 8.201 4.449 -0.0516 0.0539 0.5662 47181TIP3 H2 6649 9.047 8.150 4.590 -0.6067 -0.7663 0.2040 47182TIP3 OH2 6650 11.989 0.324 12.322 -0.2768 -0.2291 -0.6534 47182TIP3 H1 6651 11.989 0.255 12.255 0.3755 -1.4573 0.5733 47182TIP3 H2 6652 11.934 0.394 12.284 -0.6800 -1.2629 -2.0638 47183TIP3 OH2 6653 11.424 1.790 1.106 0.1203 -0.0161 -0.0161 47183TIP3 H1 6654 11.451 1.756 1.021 1.7714 -2.0707 1.2167 47183TIP3 H2 6655 11.492 1.853 1.130 0.4845 -0.5666 0.4161 47184TIP3 OH2 6656 4.770 11.958 10.673 0.5810 -0.3781 -0.7730 47184TIP3 H1 6657 4.726 11.889 10.723 0.4592 0.4282 0.2705 47184TIP3 H2 6658 4.700 12.000 10.623 -0.1120 1.5442 1.6318 47185TIP3 OH2 6659 11.964 11.188 9.731 0.0800 0.4046 0.2057 47185TIP3 H1 6660 12.031 11.207 9.797 -1.7225 -0.5106 2.4272 47185TIP3 H2 6661 11.883 11.219 9.770 -1.3224 -1.7832 -0.7969 47186TIP3 OH2 6662 8.160 9.022 14.108 -0.1354 -0.6147 -0.3831 47186TIP3 H1 6663 8.072 8.988 14.097 -1.5555 1.8014 2.2378 47186TIP3 H2 6664 8.189 8.988 14.193 2.0379 -2.3047 -1.6738 47187TIP3 OH2 6665 6.779 8.645 8.864 0.6014 -0.1394 -0.3510 47187TIP3 H1 6666 6.721 8.583 8.908 1.5447 -0.2923 0.7199 47187TIP3 H2 6667 6.724 8.686 8.797 -0.6766 -0.4295 0.4877 47188TIP3 OH2 6668 3.969 3.182 9.702 -0.0195 -0.0218 -0.8316 47188TIP3 H1 6669 3.935 3.263 9.741 0.7133 0.5329 -1.3008 47188TIP3 H2 6670 3.975 3.201 9.609 1.0584 -0.2796 -0.8258 47189TIP3 OH2 6671 1.656 4.336 0.798 -0.5429 -0.1568 0.2397 47189TIP3 H1 6672 1.732 4.390 0.777 0.2115 -1.1640 0.3141 47189TIP3 H2 6673 1.585 4.372 0.744 0.3685 -0.1810 -1.0082 47190TIP3 OH2 6674 11.552 11.119 12.693 -0.3963 -0.3196 0.2630 47190TIP3 H1 6675 11.616 11.140 12.625 -0.5450 -0.7047 0.0001 47190TIP3 H2 6676 11.516 11.034 12.667 -0.4638 -0.4648 0.8187 47191TIP3 OH2 6677 10.079 0.299 2.702 0.3260 -0.1084 0.3529 47191TIP3 H1 6678 10.123 0.256 2.628 -1.3153 2.0752 -2.0639 47191TIP3 H2 6679 10.147 0.353 2.742 1.1887 -1.1561 0.3692 47192TIP3 OH2 6680 10.899 5.990 0.607 -0.6314 0.4645 0.1026 47192TIP3 H1 6681 10.955 6.000 0.684 -1.2213 -0.9087 0.7423 47192TIP3 H2 6682 10.945 6.037 0.538 2.2893 -2.0356 0.1211 47193TIP3 OH2 6683 5.047 0.299 13.795 0.4481 0.4264 0.1162 47193TIP3 H1 6684 5.092 0.228 13.841 -0.0410 -0.0036 -0.0565 47193TIP3 H2 6685 5.052 0.373 13.855 -0.7179 -0.2922 1.1626 47194TIP3 OH2 6686 3.226 10.319 11.689 -0.1286 0.1890 0.3284 47194TIP3 H1 6687 3.168 10.339 11.616 -0.1910 0.4510 0.4471 47194TIP3 H2 6688 3.178 10.348 11.767 0.3386 0.8357 0.3915 47195TIP3 OH2 6689 5.165 0.776 5.852 0.8842 0.1809 0.0538 47195TIP3 H1 6690 5.251 0.782 5.809 0.6046 -1.1837 -0.7546 47195TIP3 H2 6691 5.112 0.722 5.793 -0.4369 0.7227 0.7073 47196TIP3 OH2 6692 10.794 6.747 2.803 -0.0841 -0.3683 -0.1022 47196TIP3 H1 6693 10.795 6.821 2.742 -0.9950 -2.1337 -2.3997 47196TIP3 H2 6694 10.783 6.787 2.889 -0.7879 2.1513 -1.2718 47197TIP3 OH2 6695 11.342 8.510 3.842 -0.0986 0.1092 0.4306 47197TIP3 H1 6696 11.405 8.446 3.877 -0.4028 0.6721 2.1282 47197TIP3 H2 6697 11.390 8.593 3.843 -0.3007 0.2330 0.0178 47198TIP3 OH2 6698 5.983 9.557 8.442 -0.4162 -0.5817 -0.4715 47198TIP3 H1 6699 6.003 9.480 8.388 2.0734 -0.2908 -0.0560 47198TIP3 H2 6700 5.901 9.590 8.405 -0.3195 -2.0525 -2.1968 47199TIP3 OH2 6701 5.893 11.746 11.300 -0.6641 -0.2584 -0.5013 47199TIP3 H1 6702 5.917 11.834 11.331 1.1113 -1.8179 3.1814 47199TIP3 H2 6703 5.932 11.740 11.213 1.0718 1.8782 0.0343 47200TIP3 OH2 6704 4.848 7.223 1.823 -0.5749 -0.1360 0.6892 47200TIP3 H1 6705 4.875 7.194 1.910 -1.1854 -1.6153 0.4100 47200TIP3 H2 6706 4.877 7.314 1.818 0.8792 -0.5032 1.8436 47201TIP3 OH2 6707 5.919 7.506 3.071 -0.2758 -0.5065 -0.0736 47201TIP3 H1 6708 5.942 7.414 3.085 1.8518 -0.0720 -0.4918 47201TIP3 H2 6709 5.988 7.555 3.115 -1.3029 0.9278 0.0183 47202TIP3 OH2 6710 2.178 7.712 0.500 -0.0015 -0.2411 -0.9951 47202TIP3 H1 6711 2.083 7.721 0.491 -0.0904 0.1138 0.2207 47202TIP3 H2 6712 2.213 7.780 0.443 -0.5195 0.8518 -0.0461 47203TIP3 OH2 6713 3.662 0.799 3.021 0.4160 0.1141 -0.4052 47203TIP3 H1 6714 3.665 0.823 2.928 1.8860 2.5837 0.1949 47203TIP3 H2 6715 3.751 0.771 3.041 0.5325 1.1507 0.6036 47204TIP3 OH2 6716 6.811 5.935 10.256 -0.3419 0.5517 -0.3334 47204TIP3 H1 6717 6.789 6.027 10.267 -2.1522 0.0931 0.2117 47204TIP3 H2 6718 6.820 5.924 10.161 -1.6221 1.0095 -0.5332 47205TIP3 OH2 6719 5.438 10.030 0.731 -0.1703 0.3553 0.1987 47205TIP3 H1 6720 5.529 10.041 0.703 -0.9102 0.4407 -2.4263 47205TIP3 H2 6721 5.402 10.119 0.732 -0.7438 0.1476 -0.8051 47206TIP3 OH2 6722 10.259 7.326 13.748 0.2060 0.0635 0.5535 47206TIP3 H1 6723 10.332 7.336 13.809 1.1763 -1.3670 -0.3073 47206TIP3 H2 6724 10.204 7.257 13.787 0.6688 -0.6402 -0.0106 47207TIP3 OH2 6725 10.384 0.719 10.918 -0.2515 -0.1118 0.1906 47207TIP3 H1 6726 10.382 0.796 10.861 -0.3964 -0.4932 -0.3209 47207TIP3 H2 6727 10.380 0.756 11.006 -1.0732 0.4445 -0.0606 47208TIP3 OH2 6728 7.203 10.973 2.855 0.2245 0.0020 0.2838 47208TIP3 H1 6729 7.131 10.952 2.913 -1.1077 -1.5157 -1.7919 47208TIP3 H2 6730 7.245 10.889 2.836 -0.3642 0.1563 -2.0864 47209TIP3 OH2 6731 11.520 5.300 0.642 0.8245 -0.2380 -0.4339 47209TIP3 H1 6732 11.429 5.325 0.624 1.0278 0.7763 -0.1032 47209TIP3 H2 6733 11.533 5.219 0.592 -0.5619 -0.9536 0.2948 47210TIP3 OH2 6734 11.735 8.281 8.728 -0.3936 -0.4488 0.1557 47210TIP3 H1 6735 11.744 8.188 8.746 -0.4745 -0.4584 0.1481 47210TIP3 H2 6736 11.814 8.304 8.678 -0.6898 -0.6610 -0.4246 47211TIP3 OH2 6737 3.080 11.057 8.971 -0.4221 -0.0119 0.4640 47211TIP3 H1 6738 3.012 11.110 9.013 -1.0852 1.0815 -1.8813 47211TIP3 H2 6739 3.035 11.012 8.900 1.3993 1.2555 -1.5851 47212TIP3 OH2 6740 4.339 2.983 10.412 0.2553 -0.4515 0.3645 47212TIP3 H1 6741 4.301 2.895 10.400 -0.7714 0.2719 -2.3641 47212TIP3 H2 6742 4.264 3.039 10.430 0.3394 0.4539 -1.7976 47213TIP3 OH2 6743 6.612 10.837 10.625 0.3509 0.5114 0.2704 47213TIP3 H1 6744 6.564 10.907 10.668 -0.5783 -0.3946 0.7450 47213TIP3 H2 6745 6.628 10.772 10.694 -0.2210 -0.4718 -0.4956 47214TIP3 OH2 6746 3.521 11.490 2.663 -0.7184 -0.3024 0.1977 47214TIP3 H1 6747 3.437 11.479 2.707 1.0238 1.6264 4.6514 47214TIP3 H2 6748 3.557 11.571 2.700 1.8131 0.8237 -3.9502 47215TIP3 OH2 6749 7.797 1.987 9.967 -0.0809 -0.2607 0.4601 47215TIP3 H1 6750 7.878 2.015 10.008 -1.1453 0.8439 1.8983 47215TIP3 H2 6751 7.816 1.987 9.873 1.9851 -1.4727 0.8267 47216TIP3 OH2 6752 7.775 10.441 1.278 0.3441 -0.0559 0.3356 47216TIP3 H1 6753 7.778 10.465 1.370 1.8447 0.9889 0.0502 47216TIP3 H2 6754 7.809 10.351 1.275 -0.0056 -0.2004 0.8377 47217TIP3 OH2 6755 9.441 0.285 1.100 0.2135 0.3703 -0.4664 47217TIP3 H1 6756 9.416 0.359 1.155 0.9603 -0.0735 0.4951 47217TIP3 H2 6757 9.393 0.210 1.135 2.5771 -0.4565 1.2951 47218TIP3 OH2 6758 2.947 1.484 2.003 0.8244 0.3307 0.0494 47218TIP3 H1 6759 2.863 1.449 1.973 0.8179 -0.3419 0.8311 47218TIP3 H2 6760 3.011 1.448 1.941 0.6843 -0.1444 0.1832 47219TIP3 OH2 6761 4.603 6.318 12.489 0.0232 0.0803 -0.0312 47219TIP3 H1 6762 4.621 6.233 12.529 0.6803 -0.0257 -0.5289 47219TIP3 H2 6763 4.513 6.310 12.456 -0.2330 -0.1107 0.6747 47220TIP3 OH2 6764 10.771 9.668 12.713 -0.1691 -0.3752 -0.4457 47220TIP3 H1 6765 10.812 9.630 12.636 -0.4709 -1.6555 -0.0103 47220TIP3 H2 6766 10.813 9.624 12.787 -1.1460 -0.5080 0.0534 47221TIP3 OH2 6767 3.672 11.155 1.446 -0.0674 0.0342 0.5783 47221TIP3 H1 6768 3.622 11.128 1.369 -0.6743 -1.2047 1.3684 47221TIP3 H2 6769 3.613 11.215 1.492 0.7251 1.6803 -0.4395 47222TIP3 OH2 6770 9.443 11.722 12.224 0.3307 -0.0560 -0.2588 47222TIP3 H1 6771 9.482 11.644 12.264 0.2901 -0.1366 -0.3766 47222TIP3 H2 6772 9.381 11.688 12.160 -0.6751 0.0481 0.6138 47223TIP3 OH2 6773 1.190 5.476 4.323 0.2127 -0.0152 -0.0299 47223TIP3 H1 6774 1.175 5.385 4.348 0.7257 0.0152 0.4126 47223TIP3 H2 6775 1.106 5.505 4.288 -0.1795 -0.4283 0.5406 47224TIP3 OH2 6776 0.451 7.541 4.295 0.3587 0.4161 -0.5646 47224TIP3 H1 6777 0.511 7.492 4.349 -0.5301 -1.0813 -0.8705 47224TIP3 H2 6778 0.368 7.540 4.343 -0.5583 -1.2975 -2.0611 47225TIP3 OH2 6779 4.098 9.225 3.975 0.0689 0.0738 -0.1228 47225TIP3 H1 6780 4.121 9.237 3.883 0.1907 -1.3848 -0.3011 47225TIP3 H2 6781 4.010 9.188 3.973 0.1741 -0.2083 0.3305 47226TIP3 OH2 6782 3.744 3.694 2.210 -0.1557 -0.2323 -0.1312 47226TIP3 H1 6783 3.830 3.730 2.189 -0.5305 0.7985 0.0277 47226TIP3 H2 6784 3.713 3.655 2.129 -0.1812 0.7705 -0.6189 47227TIP3 OH2 6785 4.487 2.818 0.762 0.2501 0.0802 0.2539 47227TIP3 H1 6786 4.528 2.903 0.744 0.8776 -0.4793 -1.1999 47227TIP3 H2 6787 4.533 2.785 0.839 1.6080 0.0930 -0.5166 47228TIP3 OH2 6788 5.869 8.823 11.342 0.2323 -0.3748 -0.3458 47228TIP3 H1 6789 5.953 8.793 11.377 1.0779 0.0953 -1.8833 47228TIP3 H2 6790 5.812 8.746 11.347 0.5808 -0.5770 1.1420 47229TIP3 OH2 6791 3.510 5.331 1.671 0.3688 0.5940 -0.3990 47229TIP3 H1 6792 3.438 5.269 1.668 2.2573 -1.8408 0.7712 47229TIP3 H2 6793 3.482 5.399 1.732 -1.8573 1.1049 -1.8872 47230TIP3 OH2 6794 8.745 4.165 13.308 0.1043 0.0205 0.0417 47230TIP3 H1 6795 8.688 4.183 13.233 0.2170 0.2237 0.0038 47230TIP3 H2 6796 8.833 4.158 13.269 0.3847 1.5463 0.3330 47231TIP3 OH2 6797 6.330 10.704 1.495 -0.1515 0.6547 -0.1789 47231TIP3 H1 6798 6.333 10.792 1.534 -0.9331 0.9695 -0.8075 47231TIP3 H2 6799 6.258 10.660 1.541 2.1088 -0.7403 2.2915 47232TIP3 OH2 6800 10.734 10.830 12.167 -0.1978 0.3351 -0.0436 47232TIP3 H1 6801 10.728 10.921 12.139 -1.5060 0.2051 -0.2193 47232TIP3 H2 6802 10.826 10.819 12.192 0.6130 0.9480 -2.5151 47233TIP3 OH2 6803 5.253 1.831 10.249 0.2026 -0.0785 -0.0878 47233TIP3 H1 6804 5.257 1.740 10.221 0.0471 -0.1612 0.1460 47233TIP3 H2 6805 5.341 1.850 10.282 0.6012 0.2529 -1.3172 47234TIP3 OH2 6806 3.187 9.169 1.971 0.1428 -0.0905 0.0276 47234TIP3 H1 6807 3.209 9.165 1.878 3.2199 -1.0585 0.6602 47234TIP3 H2 6808 3.109 9.114 1.980 -1.5619 1.7970 -2.2309 47235TIP3 OH2 6809 1.896 7.965 13.545 0.1531 0.2280 -0.1388 47235TIP3 H1 6810 1.812 8.008 13.561 -0.0304 -0.4806 0.8964 47235TIP3 H2 6811 1.942 8.025 13.487 -0.2782 1.6166 0.8705 47236TIP3 OH2 6812 8.009 1.676 3.871 -0.5963 0.4164 -0.0670 47236TIP3 H1 6813 8.102 1.661 3.892 -0.4591 1.6190 0.2475 47236TIP3 H2 6814 8.010 1.704 3.780 -0.9978 -2.7368 -1.1610 47237TIP3 OH2 6815 10.553 1.885 11.425 -0.9212 -0.0472 -0.4920 47237TIP3 H1 6816 10.517 1.849 11.506 -0.2396 -0.6613 -0.4506 47237TIP3 H2 6817 10.546 1.814 11.361 -3.0084 0.9454 -1.4899 47238TIP3 OH2 6818 6.130 11.440 13.305 -0.3722 -0.3309 -0.4946 47238TIP3 H1 6819 6.086 11.437 13.390 0.8891 -1.2907 0.1637 47238TIP3 H2 6820 6.129 11.532 13.280 -1.8729 -0.2096 -0.0509 47239TIP3 OH2 6821 10.246 1.035 13.056 -0.7031 0.3063 0.4073 47239TIP3 H1 6822 10.238 0.972 13.128 1.2634 -1.0230 -0.4552 47239TIP3 H2 6823 10.298 0.990 12.990 -2.1025 1.6411 -1.7274 47240TIP3 OH2 6824 11.976 1.452 10.532 -0.0531 -0.2287 -0.0225 47240TIP3 H1 6825 11.896 1.401 10.544 0.0168 -0.8359 -1.8338 47240TIP3 H2 6826 11.949 1.543 10.540 -0.5102 -0.4684 1.4510 47241TIP3 OH2 6827 7.813 9.514 10.065 -0.0436 -0.8742 0.2107 47241TIP3 H1 6828 7.844 9.592 10.019 0.3062 -1.7180 -1.0290 47241TIP3 H2 6829 7.892 9.465 10.085 0.2706 1.0234 4.9032 47242TIP3 OH2 6830 11.369 11.191 4.411 -0.2268 0.4178 -0.1042 47242TIP3 H1 6831 11.317 11.271 4.415 -0.4953 0.2890 -0.8396 47242TIP3 H2 6832 11.402 11.188 4.321 -2.7370 -1.8335 -1.0978 47243TIP3 OH2 6833 9.377 1.177 4.477 -0.3664 -0.6015 0.2734 47243TIP3 H1 6834 9.449 1.172 4.414 -0.4971 -0.6583 0.1264 47243TIP3 H2 6835 9.315 1.239 4.438 -0.4276 -0.6033 0.3676 47244TIP3 OH2 6836 2.477 12.002 4.775 -0.3970 0.0239 -0.3520 47244TIP3 H1 6837 2.516 11.998 4.688 -1.7682 -0.4263 -0.9646 47244TIP3 H2 6838 2.493 11.916 4.813 0.2939 0.2545 -0.1062 47245TIP3 OH2 6839 11.847 8.130 3.411 0.1765 0.2267 0.1315 47245TIP3 H1 6840 11.787 8.203 3.429 2.0388 1.1737 3.3359 47245TIP3 H2 6841 11.897 8.158 3.334 -0.9294 1.0841 -0.3116 47246TIP3 OH2 6842 3.373 3.590 13.134 0.1542 -0.2250 -0.4329 47246TIP3 H1 6843 3.320 3.670 13.136 1.8219 0.9682 -1.2707 47246TIP3 H2 6844 3.319 3.524 13.178 -0.2696 1.9664 2.6428 47247TIP3 OH2 6845 7.204 9.608 1.736 0.1504 -0.3907 -0.0317 47247TIP3 H1 6846 7.175 9.604 1.828 0.4166 -0.6147 0.0419 47247TIP3 H2 6847 7.260 9.685 1.733 -1.2539 0.6635 -0.4053 47248TIP3 OH2 6848 6.195 5.030 12.251 0.2793 -0.1735 0.4963 47248TIP3 H1 6849 6.258 5.027 12.324 -0.2941 -0.8949 0.9793 47248TIP3 H2 6850 6.177 4.938 12.232 0.0292 0.0228 -0.2177 47249TIP3 OH2 6851 10.065 4.642 0.704 -0.3756 0.2826 -0.4733 47249TIP3 H1 6852 10.010 4.605 0.774 0.7206 -0.8739 -0.1930 47249TIP3 H2 6853 10.153 4.610 0.724 0.2180 1.2148 -1.5299 47250TIP3 OH2 6854 1.712 11.625 10.634 0.2697 0.4271 -0.4781 47250TIP3 H1 6855 1.656 11.560 10.678 -0.6086 1.3215 -0.2355 47250TIP3 H2 6856 1.789 11.632 10.691 -1.2581 2.2743 1.5445 47251TIP3 OH2 6857 2.880 4.361 1.175 0.4609 0.6792 -0.2026 47251TIP3 H1 6858 2.818 4.426 1.141 1.7764 0.9786 -2.2294 47251TIP3 H2 6859 2.832 4.316 1.244 -1.4751 1.9199 -0.6567 47252TIP3 OH2 6860 6.000 7.724 3.655 0.2284 -0.5386 -0.4055 47252TIP3 H1 6861 5.993 7.643 3.706 -1.4331 -0.9090 -1.1400 47252TIP3 H2 6862 5.980 7.697 3.565 -0.9638 0.7669 -0.5655 47253TIP3 OH2 6863 3.391 8.737 12.906 -0.0708 -0.0831 -0.2420 47253TIP3 H1 6864 3.353 8.749 12.819 0.2649 2.6002 -0.1067 47253TIP3 H2 6865 3.348 8.659 12.940 0.3775 -1.6991 -3.0897 47254TIP3 OH2 6866 0.168 4.845 10.501 -0.2210 -0.8297 -0.5283 47254TIP3 H1 6867 0.169 4.918 10.563 -1.3249 0.7624 -2.2671 47254TIP3 H2 6868 0.084 4.802 10.516 -0.7909 -0.0323 -1.3057 47255TIP3 OH2 6869 2.988 6.592 13.637 0.0928 0.7922 -0.1608 47255TIP3 H1 6870 3.077 6.625 13.624 0.5193 -0.5947 -0.9229 47255TIP3 H2 6871 2.942 6.615 13.556 0.2621 -0.0445 -0.5000 47256TIP3 OH2 6872 10.488 0.025 2.562 0.6883 0.4479 0.2612 47256TIP3 H1 6873 10.419 0.057 2.505 -0.0614 -1.0690 0.2843 47256TIP3 H2 6874 10.522 12.208 2.519 -0.2015 -1.0078 2.0284 47257TIP3 OH2 6875 3.612 8.599 1.565 0.3911 0.3154 -0.4491 47257TIP3 H1 6876 3.529 8.628 1.528 0.2056 -0.6747 -0.8345 47257TIP3 H2 6877 3.660 8.680 1.584 -0.8362 0.9107 0.2074 47258TIP3 OH2 6878 8.853 2.615 4.823 -0.0263 -0.0780 0.1313 47258TIP3 H1 6879 8.871 2.639 4.732 1.8329 -1.2738 0.1277 47258TIP3 H2 6880 8.917 2.663 4.874 -0.6802 0.1368 0.7690 47259TIP3 OH2 6881 8.943 3.648 0.188 -0.1637 0.0277 0.0812 47259TIP3 H1 6882 8.889 3.597 0.248 -1.8404 1.0439 -0.4792 47259TIP3 H2 6883 8.884 3.671 0.116 1.7800 -1.2265 -2.0591 47260TIP3 OH2 6884 3.612 4.813 2.719 -0.2125 -0.0455 -0.7464 47260TIP3 H1 6885 3.563 4.878 2.769 -0.8244 0.4099 -1.9122 47260TIP3 H2 6886 3.667 4.865 2.660 1.0877 -0.5646 -0.0473 47261TIP3 OH2 6887 10.885 11.602 12.596 0.2011 0.5245 -0.0882 47261TIP3 H1 6888 10.822 11.670 12.572 -0.8210 -0.2771 0.2323 47261TIP3 H2 6889 10.959 11.650 12.633 0.3258 1.5660 -1.5933 47262TIP3 OH2 6890 11.449 8.240 12.620 0.2465 0.7378 -0.0485 47262TIP3 H1 6891 11.507 8.280 12.685 0.3217 -0.6698 0.8078 47262TIP3 H2 6892 11.500 8.242 12.539 1.5534 -0.4360 0.6779 47263TIP3 OH2 6893 1.482 9.395 13.624 -0.0791 -0.3663 0.2818 47263TIP3 H1 6894 1.480 9.445 13.706 -0.4768 0.7108 -0.3544 47263TIP3 H2 6895 1.395 9.355 13.618 0.4073 -1.6030 1.0422 47264TIP3 OH2 6896 11.281 2.855 10.221 -0.4209 -0.0771 0.1317 47264TIP3 H1 6897 11.221 2.834 10.150 -0.5511 1.0124 -0.1038 47264TIP3 H2 6898 11.265 2.948 10.239 -0.5203 -0.3604 1.7033 47265TIP3 OH2 6899 9.093 11.696 10.424 0.9894 0.3097 -0.0507 47265TIP3 H1 6900 9.062 11.653 10.504 -1.5503 0.7143 -0.7162 47265TIP3 H2 6901 9.177 11.654 10.405 -0.8239 -3.8374 -0.1448 47266TIP3 OH2 6902 5.778 9.918 3.382 -0.0244 0.1345 -0.6576 47266TIP3 H1 6903 5.838 9.977 3.335 1.2799 0.2282 1.0299 47266TIP3 H2 6904 5.715 9.892 3.316 0.7456 1.5664 -2.0534 47267TIP3 OH2 6905 1.198 10.100 12.308 0.6627 -0.3734 -0.6240 47267TIP3 H1 6906 1.228 10.120 12.397 2.3152 0.7690 -1.3741 47267TIP3 H2 6907 1.158 10.014 12.315 1.6008 -0.7255 1.0610 47268TIP3 OH2 6908 10.956 7.536 8.583 0.3449 -0.2646 -0.5483 47268TIP3 H1 6909 10.919 7.450 8.601 -0.7256 0.8385 3.8055 47268TIP3 H2 6910 10.885 7.586 8.543 -0.1540 -0.5206 0.0054 47269TIP3 OH2 6911 9.645 9.328 12.121 -0.1461 0.0674 0.2534 47269TIP3 H1 6912 9.621 9.252 12.174 -0.4822 -0.8903 -1.1900 47269TIP3 H2 6913 9.727 9.303 12.079 -1.3930 -0.5464 -2.0466 47270TIP3 OH2 6914 6.189 11.915 8.850 -0.2107 -0.2960 0.4022 47270TIP3 H1 6915 6.248 11.886 8.780 -0.2287 0.4032 0.0924 47270TIP3 H2 6916 6.208 12.008 8.861 -1.0910 -0.1173 0.4713 47271TIP3 OH2 6917 2.815 6.627 0.765 0.1779 -0.7954 0.3406 47271TIP3 H1 6918 2.890 6.606 0.821 0.6182 -1.6829 -0.5522 47271TIP3 H2 6919 2.804 6.722 0.775 0.2916 -0.9228 1.8432 47272TIP3 OH2 6920 10.417 5.830 11.669 -0.1445 0.3145 0.1501 47272TIP3 H1 6921 10.352 5.898 11.652 1.3459 1.1631 -2.6620 47272TIP3 H2 6922 10.376 5.749 11.638 -0.5154 0.5252 0.0915 47273TIP3 OH2 6923 5.751 12.086 3.008 -0.1447 0.2412 -0.1167 47273TIP3 H1 6924 5.766 12.012 3.067 0.6159 0.8901 0.5257 47273TIP3 H2 6925 5.823 12.081 2.945 -0.3655 0.1568 -0.3624 47274TIP3 OH2 6926 8.368 2.360 2.497 -0.0028 0.3342 -0.2908 47274TIP3 H1 6927 8.449 2.392 2.537 -0.3825 -0.6528 1.3433 47274TIP3 H2 6928 8.393 2.279 2.454 0.0769 0.5629 -0.6799 47275TIP3 OH2 6929 10.166 1.575 3.489 0.1354 -1.1580 0.0197 47275TIP3 H1 6930 10.223 1.513 3.535 0.6255 -0.1356 0.8405 47275TIP3 H2 6931 10.094 1.592 3.550 0.9381 0.4276 0.6138 47276TIP3 OH2 6932 11.954 8.813 13.868 0.2591 -0.2598 0.0842 47276TIP3 H1 6933 11.971 8.893 13.918 0.3910 0.3582 -0.9140 47276TIP3 H2 6934 11.890 8.765 13.920 -1.2742 1.4000 -0.1658 47277TIP3 OH2 6935 10.587 1.317 4.599 0.2933 0.9086 0.3325 47277TIP3 H1 6936 10.494 1.318 4.625 -0.0159 0.1703 -0.6702 47277TIP3 H2 6937 10.585 1.320 4.503 1.1930 -1.7322 0.1480 47278TIP3 OH2 6938 7.803 6.638 6.428 0.5308 0.0149 0.6859 47278TIP3 H1 6939 7.751 6.712 6.458 -0.9388 -0.3497 -0.8467 47278TIP3 H2 6940 7.783 6.568 6.491 -0.5484 -0.0038 0.3366 47279TIP3 OH2 6941 3.648 0.317 12.827 0.2536 -0.0449 0.0730 47279TIP3 H1 6942 3.708 0.263 12.877 0.3631 0.7998 0.8655 47279TIP3 H2 6943 3.690 0.327 12.741 0.1892 -1.2727 -0.1134 47280TIP3 OH2 6944 7.549 2.155 10.425 -0.1663 0.1564 -0.4455 47280TIP3 H1 6945 7.602 2.133 10.348 2.0480 -0.8239 1.2355 47280TIP3 H2 6946 7.545 2.074 10.475 -3.1637 0.2812 -0.3402 47281TIP3 OH2 6947 10.432 2.231 2.440 0.5662 -0.1127 0.1200 47281TIP3 H1 6948 10.522 2.241 2.471 0.4921 -0.4911 0.4673 47281TIP3 H2 6949 10.433 2.270 2.352 1.5638 -1.8739 -0.7138 47282TIP3 OH2 6950 0.701 6.563 11.798 -0.0031 -0.0004 -0.4174 47282TIP3 H1 6951 0.681 6.636 11.856 -0.2081 -1.0524 0.8989 47282TIP3 H2 6952 0.636 6.568 11.728 -0.6251 0.5110 0.1852 47283TIP3 OH2 6953 5.982 5.547 2.658 -0.1119 0.0535 -0.2533 47283TIP3 H1 6954 5.983 5.478 2.725 2.8656 2.2311 2.2333 47283TIP3 H2 6955 6.060 5.529 2.605 0.0159 0.8228 -0.3300 47284TIP3 OH2 6956 7.725 8.655 9.276 -0.3066 1.1607 -0.0599 47284TIP3 H1 6957 7.641 8.613 9.296 0.3990 0.1788 1.0119 47284TIP3 H2 6958 7.703 8.727 9.218 -1.7558 0.1786 -0.7819 47285TIP3 OH2 6959 1.565 3.842 12.792 1.0127 -0.5175 0.4058 47285TIP3 H1 6960 1.622 3.917 12.777 0.0074 -0.0444 -1.3469 47285TIP3 H2 6961 1.563 3.796 12.708 -4.0257 1.5605 -0.9725 47286TIP3 OH2 6962 4.658 2.578 11.400 0.3413 -0.3527 -0.2459 47286TIP3 H1 6963 4.699 2.529 11.471 -0.9650 -1.9985 -0.5825 47286TIP3 H2 6964 4.604 2.644 11.445 1.7986 0.5786 0.2091 47287TIP3 OH2 6965 3.157 3.902 2.017 0.3313 -0.0082 -0.1439 47287TIP3 H1 6966 3.247 3.872 2.006 0.0581 -1.1027 0.5091 47287TIP3 H2 6967 3.147 3.972 1.952 1.9618 0.8497 0.4573 47288TIP3 OH2 6968 10.123 1.876 12.169 -0.7806 0.0721 0.2210 47288TIP3 H1 6969 10.039 1.882 12.124 -1.2660 -0.6374 1.0092 47288TIP3 H2 6970 10.117 1.939 12.241 -0.1257 0.9752 -0.4871 47289TIP3 OH2 6971 5.131 7.483 13.478 -0.0450 0.0528 -0.4871 47289TIP3 H1 6972 5.159 7.478 13.570 -1.4001 1.6480 0.0436 47289TIP3 H2 6973 5.045 7.441 13.477 -1.8823 3.4865 -0.1453 47290TIP3 OH2 6974 4.824 8.141 11.921 -0.1171 -0.0713 0.1947 47290TIP3 H1 6975 4.840 8.233 11.899 0.0399 -0.1749 -0.1269 47290TIP3 H2 6976 4.728 8.135 11.928 -0.2399 -0.2352 -1.3765 47291TIP3 OH2 6977 5.771 6.907 10.455 -0.1454 0.7622 0.2679 47291TIP3 H1 6978 5.760 6.923 10.549 -0.9425 1.5776 0.0481 47291TIP3 H2 6979 5.682 6.897 10.422 0.1709 -0.8575 -0.2058 47292TIP3 OH2 6980 1.957 8.554 13.605 -0.3941 0.3741 0.4685 47292TIP3 H1 6981 1.900 8.478 13.595 -1.3292 1.2273 -1.1636 47292TIP3 H2 6982 1.914 8.607 13.673 0.8157 -0.9629 2.3863 47293TIP3 OH2 6983 2.540 3.215 3.471 -0.4474 -0.4597 -0.1537 47293TIP3 H1 6984 2.579 3.213 3.558 -0.2764 2.1213 -0.0805 47293TIP3 H2 6985 2.613 3.200 3.411 -0.2976 -0.8041 0.1166 47294TIP3 OH2 6986 1.953 9.252 2.345 -0.3601 0.1176 -0.1642 47294TIP3 H1 6987 1.939 9.290 2.432 0.5151 -0.7028 0.3608 47294TIP3 H2 6988 1.924 9.319 2.284 0.2907 1.2511 0.7384 47295TIP3 OH2 6989 2.084 5.212 1.336 0.0676 0.0332 0.0045 47295TIP3 H1 6990 2.069 5.211 1.242 1.5640 1.0532 -0.2860 47295TIP3 H2 6991 2.038 5.291 1.367 -1.5165 -0.9875 0.3773 47296TIP3 OH2 6992 9.201 7.003 12.736 -0.2458 0.3128 0.3038 47296TIP3 H1 6993 9.247 7.032 12.814 0.1070 1.4251 -0.2969 47296TIP3 H2 6994 9.154 6.924 12.764 1.8510 -0.7623 0.9768 47297TIP3 OH2 6995 8.103 11.352 1.837 0.0685 0.1783 0.3444 47297TIP3 H1 6996 8.112 11.282 1.773 0.0025 -0.6455 1.2109 47297TIP3 H2 6997 8.071 11.308 1.916 -0.5475 1.2768 0.7327 47298TIP3 OH2 6998 7.573 4.656 11.268 -0.5026 -0.0821 -0.6510 47298TIP3 H1 6999 7.659 4.666 11.227 0.6558 0.6109 1.7612 47298TIP3 H2 7000 7.512 4.693 11.204 1.1242 0.6048 -1.8934 47299TIP3 OH2 7001 1.727 11.513 9.726 0.5856 -0.4710 -0.0445 47299TIP3 H1 7002 1.633 11.513 9.711 0.9938 0.4881 -3.2755 47299TIP3 H2 7003 1.746 11.425 9.759 -1.6431 0.0358 2.9886 47300TIP3 OH2 7004 1.593 11.488 2.867 -0.1836 -0.1966 -0.7022 47300TIP3 H1 7005 1.514 11.452 2.907 -0.2022 0.0738 -0.4996 47300TIP3 H2 7006 1.561 11.560 2.812 -0.4574 -1.9917 -3.0730 47301TIP3 OH2 7007 0.242 7.581 11.130 0.1271 0.1037 -0.1181 47301TIP3 H1 7008 0.199 7.501 11.102 -0.9384 1.1955 -1.8249 47301TIP3 H2 7009 0.335 7.566 11.114 -0.1827 -0.3676 -1.6000 47302TIP3 OH2 7010 7.268 1.251 10.118 -0.6330 -0.4629 0.0219 47302TIP3 H1 7011 7.329 1.178 10.129 1.9921 1.4456 -0.7855 47302TIP3 H2 7012 7.252 1.282 10.207 -0.6066 -1.1283 0.2643 47303TIP3 OH2 7013 9.895 7.826 5.254 -0.3039 -0.3901 -0.4509 47303TIP3 H1 7014 9.846 7.850 5.175 -2.5529 1.0291 1.2412 47303TIP3 H2 7015 9.882 7.899 5.313 1.8083 -1.1547 1.0746 47304TIP3 OH2 7016 5.406 9.803 11.725 -0.1191 0.0520 -0.2864 47304TIP3 H1 7017 5.412 9.891 11.763 -1.1697 0.2730 -0.5998 47304TIP3 H2 7018 5.313 9.782 11.729 0.0654 -0.8505 -0.6657 47305TIP3 OH2 7019 7.077 10.232 13.794 -0.0149 0.4223 0.4666 47305TIP3 H1 7020 7.008 10.285 13.753 -0.5201 -0.2842 0.3762 47305TIP3 H2 7021 7.158 10.277 13.774 -0.5173 1.7048 1.2301 47306TIP3 OH2 7022 7.486 1.485 1.941 -0.7011 -0.2629 0.2713 47306TIP3 H1 7023 7.450 1.517 1.858 1.3389 0.2865 -0.4474 47306TIP3 H2 7024 7.520 1.398 1.920 0.4831 0.1739 0.3110 47307TIP3 OH2 7025 4.213 3.181 13.831 -0.1945 0.0424 0.2267 47307TIP3 H1 7026 4.209 3.093 13.870 -1.4967 -0.2604 -0.5274 47307TIP3 H2 7027 4.121 3.209 13.825 0.1053 0.8828 -0.8039 47308TIP3 OH2 7028 4.812 6.820 9.325 -0.2190 0.2472 0.5109 47308TIP3 H1 7029 4.793 6.736 9.367 -0.1910 -0.1169 -0.1933 47308TIP3 H2 7030 4.860 6.796 9.245 -1.2853 0.8541 -0.3308 47309TIP3 OH2 7031 6.557 0.467 10.595 0.4228 -0.2191 0.1064 47309TIP3 H1 7032 6.549 0.476 10.690 0.0945 -0.2027 0.0780 47309TIP3 H2 7033 6.476 0.506 10.561 -0.1950 -1.6623 -0.1127 47310TIP3 OH2 7034 9.790 0.649 11.357 -0.7747 -0.1232 0.1369 47310TIP3 H1 7035 9.714 0.668 11.413 -1.9228 -2.9120 -0.3122 47310TIP3 H2 7036 9.821 0.564 11.387 0.6756 -0.1400 -1.3001 47311TIP3 OH2 7037 11.023 11.235 11.017 -0.1096 -0.8189 0.1284 47311TIP3 H1 7038 11.113 11.202 11.018 0.2403 0.0204 -1.0901 47311TIP3 H2 7039 11.016 11.283 10.934 -1.1897 0.4673 0.9221 47312TIP3 OH2 7040 7.322 0.877 1.243 0.2990 0.2480 0.0401 47312TIP3 H1 7041 7.333 0.783 1.231 -1.6275 0.0553 -0.4522 47312TIP3 H2 7042 7.277 0.885 1.327 0.3962 0.7386 0.0492 47313TIP3 OH2 7043 6.671 3.039 14.126 -0.6772 0.1272 -0.2854 47313TIP3 H1 7044 6.694 3.106 14.061 -0.3742 1.9225 1.5612 47313TIP3 H2 7045 6.576 3.045 14.135 -0.5400 1.1849 0.7072 47314TIP3 OH2 7046 2.659 5.827 11.666 0.4569 0.2084 -0.1568 47314TIP3 H1 7047 2.717 5.894 11.630 0.2916 -0.1136 -1.0520 47314TIP3 H2 7048 2.634 5.860 11.752 -0.9959 2.1432 -1.2462 47315TIP3 OH2 7049 3.153 5.827 9.592 -0.3800 -0.6141 -0.0546 47315TIP3 H1 7050 3.096 5.904 9.589 0.3702 0.0790 1.8097 47315TIP3 H2 7051 3.114 5.771 9.659 -0.2143 -1.2827 -0.5048 47316TIP3 OH2 7052 4.263 9.741 0.136 -0.2147 -0.1217 -0.7094 47316TIP3 H1 7053 4.270 9.657 0.182 0.0851 -0.3172 -1.1102 47316TIP3 H2 7054 4.276 9.806 0.206 -1.6333 -0.3696 -0.1880 47317TIP3 OH2 7055 10.377 7.208 11.763 -0.5563 0.1671 -0.6214 47317TIP3 H1 7056 10.344 7.148 11.696 -0.1369 -1.0067 0.1875 47317TIP3 H2 7057 10.411 7.151 11.832 -1.8238 1.3175 1.0398 47318TIP3 OH2 7058 3.569 9.636 13.407 0.0847 0.3895 -0.7834 47318TIP3 H1 7059 3.618 9.557 13.384 -0.9503 0.1587 -2.3322 47318TIP3 H2 7060 3.590 9.698 13.337 -1.5890 0.3640 -1.3648 47319TIP3 OH2 7061 3.477 7.624 0.898 -0.5914 0.7283 -0.4696 47319TIP3 H1 7062 3.460 7.630 0.992 -1.0298 -0.1740 -0.4784 47319TIP3 H2 7063 3.572 7.626 0.891 -0.5319 0.0044 0.0613 47320TIP3 OH2 7064 3.087 1.875 2.262 -0.1768 0.3882 -0.2720 47320TIP3 H1 7065 3.174 1.896 2.229 2.3929 -3.5796 2.9619 47320TIP3 H2 7066 3.043 1.830 2.189 1.2079 0.7630 -1.3740 47321TIP3 OH2 7067 3.943 9.703 13.308 -0.0633 0.2516 -1.2350 47321TIP3 H1 7068 3.981 9.695 13.220 1.9133 -1.8940 -0.3195 47321TIP3 H2 7069 4.011 9.668 13.366 -1.6347 0.8154 1.0772 47322TIP3 OH2 7070 5.509 8.215 4.640 -0.6187 0.1672 0.1661 47322TIP3 H1 7071 5.527 8.283 4.705 0.1134 -0.0978 0.2556 47322TIP3 H2 7072 5.507 8.261 4.557 1.1164 0.1615 0.0715 47323TIP3 OH2 7073 1.389 5.398 10.546 -0.5426 0.1799 0.2745 47323TIP3 H1 7074 1.444 5.400 10.468 0.9525 -0.2615 1.2678 47323TIP3 H2 7075 1.314 5.343 10.522 0.2382 -0.5108 -0.6277 47324TIP3 OH2 7076 1.299 11.553 12.604 0.1927 -0.6864 0.0296 47324TIP3 H1 7077 1.354 11.489 12.650 0.7389 0.5045 1.0990 47324TIP3 H2 7078 1.311 11.635 12.653 -1.2423 0.0143 -0.7119 47325TIP3 OH2 7079 1.333 0.559 11.672 -0.1544 0.4115 -0.6570 47325TIP3 H1 7080 1.377 0.585 11.753 -0.2380 0.9531 -0.7798 47325TIP3 H2 7081 1.385 0.486 11.639 -1.9669 -2.0504 1.5459 47326TIP3 OH2 7082 4.541 7.160 1.096 0.3422 0.1960 0.0206 47326TIP3 H1 7083 4.501 7.078 1.067 -1.6453 1.3571 -0.6668 47326TIP3 H2 7084 4.545 7.152 1.191 1.5832 -1.2864 -0.1176 47327TIP3 OH2 7085 3.798 8.280 13.846 0.2048 -0.0588 -0.7056 47327TIP3 H1 7086 3.824 8.293 13.937 -0.3896 -0.1865 -0.5129 47327TIP3 H2 7087 3.811 8.187 13.830 -1.5002 -0.4332 -0.1500 47328TIP3 OH2 7088 7.536 5.891 12.644 -0.0798 -0.0777 -0.0097 47328TIP3 H1 7089 7.521 5.981 12.616 1.8007 -0.3593 -2.1359 47328TIP3 H2 7090 7.603 5.897 12.712 0.9736 0.0833 -1.0336 47329TIP3 OH2 7091 5.854 4.130 9.644 0.3382 0.0587 0.1608 47329TIP3 H1 7092 5.778 4.167 9.688 0.4747 -0.5738 0.9741 47329TIP3 H2 7093 5.820 4.055 9.596 0.1951 0.7327 -0.8018 47330TIP3 OH2 7094 10.607 7.578 4.106 0.6554 0.1229 -0.1782 47330TIP3 H1 7095 10.675 7.571 4.039 0.3765 -1.2557 -0.3586 47330TIP3 H2 7096 10.546 7.644 4.072 -0.8610 -2.2800 -2.6451 47331TIP3 OH2 7097 2.258 4.886 12.777 -0.0504 -0.3453 -0.2959 47331TIP3 H1 7098 2.272 4.808 12.723 0.7894 -0.1283 -0.4171 47331TIP3 H2 7099 2.191 4.861 12.839 0.7499 -1.4347 0.1613 47332TIP3 OH2 7100 10.985 0.029 0.545 0.1080 -0.5866 -0.4702 47332TIP3 H1 7101 10.998 12.197 0.530 -0.7030 -0.9655 1.0237 47332TIP3 H2 7102 10.937 0.034 0.627 0.6485 1.1805 -0.2155 47333TIP3 OH2 7103 4.284 1.199 10.247 -0.1961 -0.1284 0.4675 47333TIP3 H1 7104 4.223 1.156 10.307 -1.0814 1.9223 1.1472 47333TIP3 H2 7105 4.363 1.213 10.298 -0.1736 -0.3072 0.4800 47334TIP3 OH2 7106 1.321 9.520 3.437 0.2131 0.1992 -0.1354 47334TIP3 H1 7107 1.288 9.490 3.352 -1.4209 0.1147 0.4920 47334TIP3 H2 7108 1.415 9.505 3.432 -0.1409 -2.3877 -0.9599 47335TIP3 OH2 7109 1.110 4.407 10.076 -0.3466 0.0817 -0.0285 47335TIP3 H1 7110 1.052 4.439 10.007 -1.0192 0.5567 0.7361 47335TIP3 H2 7111 1.069 4.325 10.105 -1.1949 0.8941 1.1621 47336TIP3 OH2 7112 0.682 6.144 11.556 0.4828 -0.0208 0.8705 47336TIP3 H1 7113 0.703 6.178 11.644 2.9358 -0.4407 0.5379 47336TIP3 H2 7114 0.664 6.222 11.504 -0.8140 0.2471 1.6780 47337TIP3 OH2 7115 5.520 11.346 11.107 0.2974 0.6123 -0.3715 47337TIP3 H1 7116 5.595 11.405 11.118 0.8871 -0.3648 1.1808 47337TIP3 H2 7117 5.531 11.281 11.176 -1.9583 0.3883 -0.1659 47338TIP3 OH2 7118 5.369 7.105 12.138 0.6194 0.4129 0.3996 47338TIP3 H1 7119 5.356 7.197 12.116 2.1447 0.0172 -2.6626 47338TIP3 H2 7120 5.464 7.093 12.135 0.4064 -1.4792 -0.4307 47339TIP3 OH2 7121 1.102 2.349 9.863 0.0425 0.3125 0.7744 47339TIP3 H1 7122 1.106 2.324 9.956 0.5067 -0.3874 0.5711 47339TIP3 H2 7123 1.170 2.416 9.853 0.7633 -0.4226 0.6988 47340TIP3 OH2 7124 9.515 6.814 9.041 0.2786 -0.4712 -0.0039 47340TIP3 H1 7125 9.577 6.744 9.024 0.4381 0.0668 -1.9371 47340TIP3 H2 7126 9.509 6.862 8.958 -1.8596 0.1865 0.4484 47341TIP3 OH2 7127 8.792 3.169 13.177 -0.2462 0.3659 -0.1080 47341TIP3 H1 7128 8.728 3.199 13.242 -0.4555 0.1311 -0.2004 47341TIP3 H2 7129 8.744 3.103 13.126 0.4810 -0.8387 0.7062 47342TIP3 OH2 7130 3.740 4.695 1.174 -0.4279 0.7465 -0.1216 47342TIP3 H1 7131 3.829 4.661 1.177 0.7735 3.2270 -2.7948 47342TIP3 H2 7132 3.717 4.709 1.266 1.6340 -0.6247 0.6762 47343TIP3 OH2 7133 7.469 1.173 0.369 -0.3760 0.0181 0.0421 47343TIP3 H1 7134 7.508 1.217 0.294 -0.8963 3.2568 1.5220 47343TIP3 H2 7135 7.542 1.127 0.411 0.2597 -0.3142 -1.3672 47344TIP3 OH2 7136 4.424 3.937 11.879 -0.2999 0.3021 0.0260 47344TIP3 H1 7137 4.354 4.001 11.897 0.4300 0.6600 1.7589 47344TIP3 H2 7138 4.496 3.990 11.844 0.3430 0.4894 1.5597 47345TIP3 OH2 7139 2.517 7.460 10.636 -0.0244 0.0949 -0.2877 47345TIP3 H1 7140 2.431 7.491 10.609 0.0744 -0.9024 -1.9037 47345TIP3 H2 7141 2.505 7.367 10.655 0.3657 0.3181 1.1582 47346TIP3 OH2 7142 2.382 8.715 11.925 0.5452 -0.3227 -0.3400 47346TIP3 H1 7143 2.345 8.645 11.979 0.4983 0.2109 0.3350 47346TIP3 H2 7144 2.317 8.729 11.856 1.0426 -1.6565 -1.1028 47347TIP3 OH2 7145 1.646 5.750 0.844 0.0959 -0.0151 0.1755 47347TIP3 H1 7146 1.674 5.765 0.934 3.1821 1.5035 -0.8919 47347TIP3 H2 7147 1.680 5.824 0.795 0.0213 -1.6135 -2.5206 47348TIP3 OH2 7148 10.172 8.385 10.660 -0.1853 0.1844 0.3459 47348TIP3 H1 7149 10.135 8.449 10.600 -0.7259 0.1555 0.6475 47348TIP3 H2 7150 10.186 8.433 10.741 0.9413 0.3335 0.0898 47349TIP3 OH2 7151 2.361 10.157 2.298 -0.3515 0.2710 -0.1968 47349TIP3 H1 7152 2.380 10.108 2.218 -2.1282 0.3141 -0.6987 47349TIP3 H2 7153 2.268 10.139 2.316 0.2125 -0.4859 2.3893 47350TIP3 OH2 7154 1.092 5.744 12.792 0.4025 0.0464 0.0567 47350TIP3 H1 7155 1.107 5.664 12.841 0.0093 0.5909 1.0882 47350TIP3 H2 7156 1.076 5.811 12.858 1.5343 1.1689 -0.7481 47351TIP3 OH2 7157 3.053 5.921 10.179 0.1547 0.7172 -0.5313 47351TIP3 H1 7158 3.142 5.921 10.215 0.8272 0.8019 -2.1168 47351TIP3 H2 7159 3.026 6.012 10.182 -0.3511 0.5467 0.9914 47352TIP3 OH2 7160 9.926 7.039 0.702 -0.5637 -0.5250 0.1488 47352TIP3 H1 7161 9.942 6.948 0.724 1.6361 0.1211 1.5045 47352TIP3 H2 7162 9.905 7.081 0.786 0.9082 0.6474 -0.0191 47353TIP3 OH2 7163 7.816 10.274 11.078 -0.1993 0.0892 -0.1514 47353TIP3 H1 7164 7.754 10.345 11.088 -1.0912 -0.7378 0.3977 47353TIP3 H2 7165 7.902 10.315 11.083 -0.7006 1.1017 0.2627 47354TIP3 OH2 7166 6.500 12.104 4.198 -0.4918 0.1883 -0.1582 47354TIP3 H1 7167 6.544 12.035 4.247 -3.2188 -0.1455 2.0810 47354TIP3 H2 7168 6.420 12.122 4.248 -3.0931 0.5270 -3.9785 47355TIP3 OH2 7169 4.919 2.928 13.001 -0.2515 0.1506 -0.0238 47355TIP3 H1 7170 4.857 2.865 12.965 -1.6467 0.3026 1.9261 47355TIP3 H2 7171 4.995 2.876 13.027 -0.6127 -0.4380 -0.1478 47356TIP3 OH2 7172 2.645 5.626 13.217 0.0718 0.1697 -0.3337 47356TIP3 H1 7173 2.707 5.558 13.242 0.8981 0.1781 -2.2482 47356TIP3 H2 7174 2.609 5.656 13.301 0.8979 -1.4510 0.6653 47357TIP3 OH2 7175 5.617 11.750 11.366 -0.1473 -0.6104 -0.4573 47357TIP3 H1 7176 5.695 11.732 11.314 -1.1136 -0.1970 -2.1321 47357TIP3 H2 7177 5.595 11.666 11.406 1.5015 -0.5840 0.5990 47358TIP3 OH2 7178 3.991 11.770 14.064 0.1797 -0.3829 0.1782 47358TIP3 H1 7179 3.982 11.679 14.034 0.5532 -0.3915 0.0907 47358TIP3 H2 7180 3.909 11.787 14.111 0.0441 -0.7182 0.0702 47359TIP3 OH2 7181 2.924 2.439 12.307 0.2866 0.1937 0.6416 47359TIP3 H1 7182 2.948 2.514 12.361 0.6335 0.1758 0.5166 47359TIP3 H2 7183 2.942 2.467 12.217 -0.0986 0.1526 0.5485 47360TIP3 OH2 7184 4.802 0.584 11.522 0.4419 -0.0346 -0.3092 47360TIP3 H1 7185 4.845 0.498 11.516 -0.7830 -0.6158 -1.0100 47360TIP3 H2 7186 4.800 0.616 11.432 1.5713 1.1091 0.0352 47361TIP3 OH2 7187 2.529 3.362 1.208 0.5876 -0.3216 0.2910 47361TIP3 H1 7188 2.441 3.377 1.172 0.8581 0.4791 -0.0527 47361TIP3 H2 7189 2.513 3.321 1.293 -0.1358 0.1402 0.3907 47362TIP3 OH2 7190 7.958 9.767 9.983 -0.1195 0.1645 0.2429 47362TIP3 H1 7191 7.902 9.838 9.951 -1.0540 -0.9127 -0.5574 47362TIP3 H2 7192 7.983 9.795 10.071 -2.0862 0.5824 0.7123 47363TIP3 OH2 7193 2.488 2.369 0.210 0.8013 0.0995 -1.1316 47363TIP3 H1 7194 2.421 2.378 0.143 -1.1183 0.5346 0.7385 47363TIP3 H2 7195 2.458 2.296 0.265 1.5598 0.6526 0.0629 47364TIP3 OH2 7196 4.874 1.953 4.359 -0.0245 -0.4190 0.3186 47364TIP3 H1 7197 4.839 2.025 4.307 -3.4677 -0.0445 2.7811 47364TIP3 H2 7198 4.944 1.993 4.411 2.2138 -0.4078 -2.4564 47365TIP3 OH2 7199 0.813 6.475 1.628 -0.0019 0.6676 -0.1430 47365TIP3 H1 7200 0.774 6.451 1.544 -0.1335 0.4457 -0.0213 47365TIP3 H2 7201 0.813 6.571 1.628 -1.1279 0.6816 0.1110 47366TIP3 OH2 7202 9.575 9.290 9.478 -0.0725 0.3089 0.4781 47366TIP3 H1 7203 9.610 9.220 9.533 1.6993 0.2232 -0.6796 47366TIP3 H2 7204 9.480 9.278 9.482 0.1630 -2.3422 0.1577 47367TIP3 OH2 7205 11.344 7.568 5.224 0.2187 0.2147 0.0763 47367TIP3 H1 7206 11.277 7.558 5.156 0.6818 -1.1617 -0.2058 47367TIP3 H2 7207 11.352 7.663 5.236 -1.0834 0.4288 -0.5717 47368TIP3 OH2 7208 0.140 1.742 12.509 0.1353 0.1810 -0.1941 47368TIP3 H1 7209 0.062 1.750 12.454 -0.4113 0.8055 0.6353 47368TIP3 H2 7210 0.213 1.750 12.448 -0.4494 1.2965 -0.7854 47369TIP3 OH2 7211 10.453 9.821 10.443 -0.0980 -0.5073 0.1779 47369TIP3 H1 7212 10.452 9.803 10.537 0.0584 -0.1136 0.2583 47369TIP3 H2 7213 10.533 9.873 10.430 0.5043 -1.5377 -0.3569 47370TIP3 OH2 7214 11.043 0.355 1.053 0.8286 0.5428 -0.7811 47370TIP3 H1 7215 11.012 0.445 1.052 2.2428 1.0512 -0.3073 47370TIP3 H2 7216 11.050 0.331 0.961 0.8725 1.0683 -0.9163 47371TIP3 OH2 7217 11.641 9.885 12.109 0.0958 -0.0626 0.4304 47371TIP3 H1 7218 11.652 9.797 12.147 1.1080 -0.4820 -0.7799 47371TIP3 H2 7219 11.630 9.869 12.016 -2.8817 0.9196 0.5115 47372TIP3 OH2 7220 6.917 0.042 4.666 -0.5733 0.1602 -0.0973 47372TIP3 H1 7221 6.955 12.240 4.605 1.0002 0.6198 0.3641 47372TIP3 H2 7222 6.871 0.105 4.610 -0.3923 -0.2347 -0.7035 47373TIP3 OH2 7223 5.130 3.509 11.054 0.3801 -1.0588 -0.2608 47373TIP3 H1 7224 5.180 3.584 11.085 -0.4922 0.6248 -2.6720 47373TIP3 H2 7225 5.171 3.434 11.098 1.9066 0.6819 1.4893 47374TIP3 OH2 7226 11.189 11.972 2.936 -0.1595 -0.0771 -0.2259 47374TIP3 H1 7227 11.231 11.909 2.876 0.6394 1.5333 -1.4291 47374TIP3 H2 7228 11.253 12.043 2.943 -1.4564 1.0553 0.3207 47375TIP3 OH2 7229 9.314 6.159 0.204 0.0115 0.8243 -0.1001 47375TIP3 H1 7230 9.347 6.237 0.249 -2.3460 1.5632 0.5295 47375TIP3 H2 7231 9.243 6.192 0.149 -0.0540 -0.6962 -0.9794 47376TIP3 OH2 7232 6.626 8.029 4.062 0.4672 -0.0154 0.1743 47376TIP3 H1 7233 6.661 8.116 4.083 0.0334 0.4022 -0.7853 47376TIP3 H2 7234 6.702 7.972 4.059 0.6913 0.1786 1.4839 47377TIP3 OH2 7235 1.724 1.882 4.735 0.4057 -0.2791 -0.2000 47377TIP3 H1 7236 1.741 1.924 4.819 2.2158 0.2611 -0.7979 47377TIP3 H2 7237 1.638 1.915 4.709 0.3069 0.4056 0.9028 47378TIP3 OH2 7238 4.094 3.047 10.970 0.2603 0.6328 -0.0667 47378TIP3 H1 7239 4.174 3.039 10.919 0.5778 -0.9107 0.6226 47378TIP3 H2 7240 4.122 3.076 11.057 -0.0606 1.2052 -0.1450 47379TIP3 OH2 7241 10.587 2.361 0.532 0.5825 -0.0917 0.1962 47379TIP3 H1 7242 10.541 2.358 0.447 3.0223 -1.4429 -1.1854 47379TIP3 H2 7243 10.652 2.430 0.521 1.6001 -0.9687 0.5451 47380TIP3 OH2 7244 5.393 0.235 3.269 0.1757 0.0698 0.0372 47380TIP3 H1 7245 5.446 0.272 3.198 -0.7815 0.8255 -0.3130 47380TIP3 H2 7246 5.380 0.144 3.244 0.7676 0.0452 -0.2001 47381TIP3 OH2 7247 5.822 10.972 8.845 0.0205 0.1380 0.2466 47381TIP3 H1 7248 5.895 10.941 8.792 0.0309 1.0549 -0.3118 47381TIP3 H2 7249 5.828 11.068 8.840 -1.7653 0.2562 -0.6230 47382TIP3 OH2 7250 7.277 1.735 12.302 -0.3091 0.1011 -0.5410 47382TIP3 H1 7251 7.202 1.691 12.261 -2.2518 0.5006 2.3146 47382TIP3 H2 7252 7.256 1.829 12.293 0.7504 0.2852 -1.2331 47383TIP3 OH2 7253 0.562 10.747 11.091 0.4232 -0.2466 -0.3943 47383TIP3 H1 7254 0.635 10.698 11.129 0.9364 0.9567 0.2060 47383TIP3 H2 7255 0.560 10.719 10.999 0.4183 -1.7038 0.0150 47384TIP3 OH2 7256 6.029 8.593 1.749 0.1706 0.0941 0.2704 47384TIP3 H1 7257 6.052 8.650 1.677 -1.0029 1.2918 0.7984 47384TIP3 H2 7258 5.991 8.651 1.815 -0.4897 -1.1976 1.0849 47385TIP3 OH2 7259 12.220 12.049 1.271 0.1203 0.2866 -0.3978 47385TIP3 H1 7260 12.163 12.018 1.341 0.7610 0.6082 0.2873 47385TIP3 H2 7261 12.164 12.053 1.194 -0.7861 0.6245 0.2576 47386TIP3 OH2 7262 1.749 1.291 9.875 0.2586 0.4238 -0.1074 47386TIP3 H1 7263 1.801 1.211 9.871 -0.0907 0.1267 0.9557 47386TIP3 H2 7264 1.669 1.265 9.921 0.5863 1.6041 1.2126 47387TIP3 OH2 7265 3.781 3.333 1.116 -0.1329 -0.0891 -0.3158 47387TIP3 H1 7266 3.785 3.269 1.045 1.3677 -0.9760 0.5034 47387TIP3 H2 7267 3.835 3.294 1.186 -3.3199 -0.3475 2.2091 47388TIP3 OH2 7268 4.246 1.951 13.957 0.2145 -0.1054 -0.1577 47388TIP3 H1 7269 4.337 1.955 13.985 -0.3063 0.3533 1.6385 47388TIP3 H2 7270 4.241 1.873 13.903 1.8593 0.4014 -1.1179 47389TIP3 OH2 7271 11.264 1.625 1.220 -0.2255 0.2300 -0.4630 47389TIP3 H1 7272 11.198 1.692 1.236 -0.2813 0.1324 -0.2877 47389TIP3 H2 7273 11.334 1.671 1.173 0.3150 0.7094 0.7685 47390TIP3 OH2 7274 3.371 9.839 4.238 0.5784 -0.1038 0.5411 47390TIP3 H1 7275 3.444 9.882 4.281 -0.4208 2.6461 -0.3303 47390TIP3 H2 7276 3.306 9.826 4.308 -0.5105 3.1541 0.3233 47391TIP3 OH2 7277 3.504 5.687 0.838 -0.1033 -0.2954 0.4022 47391TIP3 H1 7278 3.512 5.592 0.847 0.5023 -0.3713 -0.6672 47391TIP3 H2 7279 3.413 5.706 0.861 -0.2701 -1.1455 0.4969 47392TIP3 OH2 7280 10.854 5.596 5.740 -0.1464 0.0481 -0.4339 47392TIP3 H1 7281 10.761 5.614 5.749 0.0149 0.5910 0.3192 47392TIP3 H2 7282 10.884 5.656 5.673 -0.0794 0.8850 0.3292 47393TIP3 OH2 7283 3.451 8.906 0.483 1.0789 -0.0890 0.2419 47393TIP3 H1 7284 3.535 8.948 0.499 0.2228 1.1906 1.6978 47393TIP3 H2 7285 3.392 8.945 0.547 -0.4808 -1.4384 -0.2924 47394TIP3 OH2 7286 2.825 3.533 2.948 -0.2390 -0.5449 0.1978 47394TIP3 H1 7287 2.913 3.537 2.909 0.1588 -2.8878 0.7129 47394TIP3 H2 7288 2.800 3.624 2.961 0.6504 0.3208 -3.1877 47395TIP3 OH2 7289 1.085 8.539 1.182 -0.0800 -0.5087 -0.1110 47395TIP3 H1 7290 1.160 8.597 1.177 0.2424 -0.8329 0.7750 47395TIP3 H2 7291 1.064 8.518 1.091 0.6609 -0.1186 -0.3748 47396TIP3 OH2 7292 4.110 4.384 2.540 0.4931 -0.1613 -0.2460 47396TIP3 H1 7293 4.046 4.314 2.525 0.8809 -0.5958 0.1019 47396TIP3 H2 7294 4.125 4.422 2.453 -1.1490 0.7673 -0.1652 47397TIP3 OH2 7295 9.223 4.491 0.971 -0.4003 -0.6851 0.5135 47397TIP3 H1 7296 9.275 4.496 0.891 1.8369 1.2564 1.9398 47397TIP3 H2 7297 9.158 4.423 0.954 -0.8932 0.5581 -3.4009 47398TIP3 OH2 7298 6.629 8.729 11.069 0.7978 -0.2728 -0.4142 47398TIP3 H1 7299 6.549 8.775 11.043 0.1007 -0.4749 1.2575 47398TIP3 H2 7300 6.616 8.640 11.035 0.6105 -0.1374 -0.7062 47399TIP3 OH2 7301 2.532 4.638 9.547 -0.8983 -0.2836 -0.0889 47399TIP3 H1 7302 2.480 4.664 9.623 -0.6108 0.3858 -0.1144 47399TIP3 H2 7303 2.474 4.650 9.472 -0.5912 0.8680 -0.1621 47400TIP3 OH2 7304 7.963 5.631 9.405 0.3032 0.1331 0.3007 47400TIP3 H1 7305 7.898 5.574 9.446 -2.0715 1.9225 -0.7810 47400TIP3 H2 7306 8.046 5.584 9.416 -1.4345 -3.4332 -0.3817 47401TIP3 OH2 7307 6.323 12.111 10.826 0.2803 -0.1623 -0.3462 47401TIP3 H1 7308 6.313 12.164 10.747 -2.1374 0.7684 0.4688 47401TIP3 H2 7309 6.347 12.173 10.894 -0.7329 -0.3909 0.2465 47402TIP3 OH2 7310 2.006 11.466 12.217 0.6266 0.1487 -0.0494 47402TIP3 H1 7311 1.914 11.438 12.211 1.0638 -1.2073 -1.0522 47402TIP3 H2 7312 2.044 11.406 12.281 0.9669 0.2094 -0.1947 47403TIP3 OH2 7313 11.350 11.444 10.860 -0.1273 0.1997 0.7717 47403TIP3 H1 7314 11.309 11.482 10.938 0.7029 -0.6007 1.6278 47403TIP3 H2 7315 11.430 11.495 10.848 0.4950 -0.6284 1.3413 47404TIP3 OH2 7316 2.476 0.098 11.476 -0.0561 -0.0729 0.0009 47404TIP3 H1 7317 2.422 0.028 11.512 0.1911 -0.5830 -0.6147 47404TIP3 H2 7318 2.560 0.057 11.459 -0.1006 0.2172 -0.9546 47405TIP3 OH2 7319 9.038 8.564 2.538 0.5646 -0.4871 -0.0769 47405TIP3 H1 7320 9.125 8.590 2.509 -0.3930 0.4228 -2.2889 47405TIP3 H2 7321 8.983 8.567 2.460 -1.8057 0.3260 1.4817 47406TIP3 OH2 7322 6.518 0.319 4.083 0.8238 -0.3400 -0.1760 47406TIP3 H1 7323 6.510 0.309 3.988 0.6207 0.3466 -0.2333 47406TIP3 H2 7324 6.603 0.279 4.104 2.0204 1.6507 -0.9781 47407TIP3 OH2 7325 5.823 1.373 12.457 -0.3304 -0.1184 -0.1178 47407TIP3 H1 7326 5.862 1.313 12.521 -1.7722 -1.6600 -0.6325 47407TIP3 H2 7327 5.739 1.333 12.434 -0.2199 0.7855 -2.3720 47408TIP3 OH2 7328 8.354 10.149 0.032 0.2049 -0.5251 -0.3133 47408TIP3 H1 7329 8.348 10.120 0.123 0.4651 1.6913 0.4857 47408TIP3 H2 7330 8.281 10.210 0.022 1.8604 1.5622 -0.5918 47409TIP3 OH2 7331 10.514 1.699 13.655 0.2709 0.4928 -0.1749 47409TIP3 H1 7332 10.485 1.717 13.745 0.3938 0.8475 -0.2031 47409TIP3 H2 7333 10.443 1.733 13.600 -0.8946 -1.7836 -0.1796 47410TIP3 OH2 7334 6.645 3.050 9.044 -0.3876 0.5157 -0.6558 47410TIP3 H1 7335 6.613 2.966 9.012 2.1525 -1.4882 1.5771 47410TIP3 H2 7336 6.704 3.081 8.976 0.9715 -1.0827 -0.2531 47411TIP3 OH2 7337 12.107 6.003 13.368 -0.4693 -0.3903 0.2236 47411TIP3 H1 7338 12.026 5.961 13.396 -0.1424 0.1904 2.1229 47411TIP3 H2 7339 12.096 6.095 13.392 0.7799 -0.3250 0.5861 47412TIP3 OH2 7340 4.792 5.625 1.891 0.4227 0.3442 0.2400 47412TIP3 H1 7341 4.733 5.617 1.816 0.3263 -0.0804 0.3600 47412TIP3 H2 7342 4.741 5.670 1.958 -0.0453 -0.7326 0.6302 47413TIP3 OH2 7343 10.753 4.150 1.080 -0.3329 -0.3584 0.0816 47413TIP3 H1 7344 10.690 4.080 1.063 -0.5488 -0.2846 0.5697 47413TIP3 H2 7345 10.799 4.162 0.997 2.3284 -3.6767 0.8194 47414TIP3 OH2 7346 1.040 10.527 0.557 -0.1198 0.4917 0.3574 47414TIP3 H1 7347 1.130 10.528 0.590 -0.2225 2.1298 0.6801 47414TIP3 H2 7348 1.040 10.592 0.486 -0.7536 -0.4353 -0.5181 47415TIP3 OH2 7349 4.097 7.767 10.648 0.0376 0.2256 -0.4050 47415TIP3 H1 7350 4.175 7.822 10.639 0.6856 -0.6326 -0.1559 47415TIP3 H2 7351 4.096 7.714 10.568 -1.8078 2.0702 -1.7196 47416TIP3 OH2 7352 7.246 1.846 10.071 -0.3892 0.0376 -0.4426 47416TIP3 H1 7353 7.286 1.765 10.038 0.7343 1.1378 -1.9574 47416TIP3 H2 7354 7.192 1.877 9.998 -0.5066 0.8358 -0.0239 47417TIP3 OH2 7355 10.521 6.570 1.732 0.3426 0.2445 0.0947 47417TIP3 H1 7356 10.518 6.566 1.636 0.0988 -1.3498 0.1314 47417TIP3 H2 7357 10.553 6.483 1.758 1.4208 1.0035 1.4362 47418TIP3 OH2 7358 11.406 3.711 13.938 0.0245 -0.8741 -0.1198 47418TIP3 H1 7359 11.386 3.783 13.998 3.9946 1.2717 -1.0007 47418TIP3 H2 7360 11.335 3.712 13.874 -0.0020 2.5454 -0.2241 47419TIP3 OH2 7361 8.880 7.739 8.788 0.2121 -0.2463 -0.5400 47419TIP3 H1 7362 8.860 7.828 8.816 -1.6989 -1.4031 2.2395 47419TIP3 H2 7363 8.832 7.729 8.706 1.0654 1.4374 -1.3061 47420TIP3 OH2 7364 7.514 9.010 3.929 -0.5156 -0.3045 -0.0106 47420TIP3 H1 7365 7.470 9.077 3.875 0.7838 1.4478 0.9861 47420TIP3 H2 7366 7.520 9.050 4.016 -0.3322 -2.0483 0.8165 47421TIP3 OH2 7367 2.209 9.748 12.158 -0.2778 0.0540 -0.0878 47421TIP3 H1 7368 2.260 9.686 12.210 0.3958 0.8831 0.2708 47421TIP3 H2 7369 2.175 9.810 12.223 -0.1983 0.5681 -0.5329 47422TIP3 OH2 7370 3.058 10.667 13.093 -0.0661 0.0032 0.0091 47422TIP3 H1 7371 3.018 10.595 13.142 3.0485 -1.1049 1.1658 47422TIP3 H2 7372 3.096 10.625 13.015 2.1355 0.2108 0.8972 47423TIP3 OH2 7373 7.884 2.328 3.107 0.3467 0.3297 -0.4062 47423TIP3 H1 7374 7.863 2.329 3.201 1.6210 -0.9135 -0.0805 47423TIP3 H2 7375 7.890 2.236 3.085 -0.4787 0.6067 -1.8655 47424TIP3 OH2 7376 3.111 9.173 12.852 0.4259 0.2398 0.0353 47424TIP3 H1 7377 3.180 9.153 12.915 3.8683 1.7352 -2.9187 47424TIP3 H2 7378 3.109 9.097 12.794 -0.5676 0.1536 0.1614 47425TIP3 OH2 7379 7.156 10.683 5.845 -0.5559 0.1315 0.0078 47425TIP3 H1 7380 7.168 10.602 5.894 0.2584 0.2789 0.0710 47425TIP3 H2 7381 7.077 10.723 5.882 0.2684 0.4502 1.4934 47426TIP3 OH2 7382 3.541 10.223 10.488 0.0383 0.2433 0.1736 47426TIP3 H1 7383 3.613 10.285 10.497 -0.3938 1.2226 -2.2613 47426TIP3 H2 7384 3.518 10.200 10.578 0.4651 3.3087 1.1864 47427TIP3 OH2 7385 11.748 2.976 13.618 0.0556 0.0394 0.5412 47427TIP3 H1 7386 11.706 2.996 13.534 0.8742 -2.3412 -0.5381 47427TIP3 H2 7387 11.837 3.009 13.608 -0.0159 0.2861 0.7114 47428TIP3 OH2 7388 6.181 10.705 4.615 0.2256 0.1004 -0.2357 47428TIP3 H1 7389 6.132 10.669 4.540 -2.1106 1.5270 0.4856 47428TIP3 H2 7390 6.223 10.783 4.581 -0.1730 0.3067 -0.2596 47429TIP3 OH2 7391 0.403 1.923 13.586 -0.1628 0.2279 -0.2051 47429TIP3 H1 7392 0.342 1.893 13.519 -0.3028 0.4545 -0.1790 47429TIP3 H2 7393 0.475 1.860 13.583 -0.5985 -0.2845 0.0566 47430TIP3 OH2 7394 0.856 7.520 0.604 0.2559 0.2296 -0.0273 47430TIP3 H1 7395 0.940 7.474 0.612 0.5204 0.7554 0.2572 47430TIP3 H2 7396 0.858 7.585 0.675 0.1596 1.1024 -0.8154 47431TIP3 OH2 7397 8.919 6.438 10.629 0.6702 -0.1889 -0.4481 47431TIP3 H1 7398 8.887 6.447 10.718 -1.1918 -1.3957 -0.9202 47431TIP3 H2 7399 8.946 6.346 10.622 -1.7154 -0.8843 -1.7946 47432TIP3 OH2 7400 6.819 3.171 10.041 0.8594 -0.1123 0.0040 47432TIP3 H1 7401 6.873 3.242 10.076 -1.4498 1.5006 0.5641 47432TIP3 H2 7402 6.812 3.108 10.112 -0.7160 1.3287 1.2065 47433TIP3 OH2 7403 2.435 2.530 9.381 -0.2811 0.6791 0.4488 47433TIP3 H1 7404 2.468 2.509 9.294 1.4908 2.2660 0.6635 47433TIP3 H2 7405 2.417 2.624 9.378 0.4378 0.9002 1.9567 47434TIP3 OH2 7406 4.281 8.953 4.516 -0.1408 -0.5358 0.0833 47434TIP3 H1 7407 4.370 8.984 4.496 -0.9728 0.8586 -1.7858 47434TIP3 H2 7408 4.250 9.011 4.584 0.8747 -2.0357 1.9350 47435TIP3 OH2 7409 2.503 10.796 4.934 0.3238 0.1619 -0.3682 47435TIP3 H1 7410 2.525 10.706 4.958 -0.9882 -0.7437 -2.3133 47435TIP3 H2 7411 2.408 10.802 4.947 -0.0412 0.3855 -2.6394 47436TIP3 OH2 7412 0.188 5.724 4.462 -0.2461 0.2913 -0.2531 47436TIP3 H1 7413 0.181 5.635 4.496 2.2239 0.0132 -0.2540 47436TIP3 H2 7414 0.146 5.778 4.529 0.1730 -0.6816 0.8431 47437TIP3 OH2 7415 6.940 6.930 10.610 0.1795 -0.3134 0.2550 47437TIP3 H1 7416 7.021 6.964 10.647 -0.5014 -0.1142 1.6177 47437TIP3 H2 7417 6.896 6.886 10.683 -0.5871 -1.1065 -0.6377 47438TIP3 OH2 7418 6.339 5.878 1.437 -0.1607 0.1081 -0.8530 47438TIP3 H1 7419 6.355 5.841 1.350 2.9257 1.7719 -1.1662 47438TIP3 H2 7420 6.397 5.954 1.441 -1.3955 1.0376 2.1089 47439TIP3 OH2 7421 4.499 1.844 1.785 -0.2062 -0.3013 -0.8544 47439TIP3 H1 7422 4.493 1.893 1.868 1.0183 0.6721 -1.3104 47439TIP3 H2 7423 4.560 1.773 1.804 -2.4028 -2.0697 -0.0341 47440TIP3 OH2 7424 4.699 4.045 10.752 0.1610 -0.0035 -0.0414 47440TIP3 H1 7425 4.776 4.083 10.711 0.1922 1.8860 1.6536 47440TIP3 H2 7426 4.650 4.120 10.785 -0.7626 -1.3340 1.7419 47441TIP3 OH2 7427 8.517 11.655 10.424 -0.4821 0.0491 -0.7440 47441TIP3 H1 7428 8.524 11.725 10.490 -1.7457 -0.8685 0.4192 47441TIP3 H2 7429 8.482 11.699 10.347 -1.1630 0.7294 -0.0683 47442TIP3 OH2 7430 5.016 6.008 2.648 0.2626 0.1417 0.0241 47442TIP3 H1 7431 4.967 5.952 2.588 -2.0998 1.4765 0.5563 47442TIP3 H2 7432 4.989 5.980 2.735 1.2809 0.2239 0.3769 47443TIP3 OH2 7433 3.474 2.188 0.130 -0.8260 0.1350 -0.1529 47443TIP3 H1 7434 3.454 2.131 0.204 0.7409 0.7466 0.7774 47443TIP3 H2 7435 3.567 2.173 0.113 -0.5129 1.9853 -0.2557 47444TIP3 OH2 7436 6.788 0.755 2.445 0.1553 -0.6167 -0.0093 47444TIP3 H1 7437 6.723 0.692 2.415 -0.5226 -0.1642 0.4639 47444TIP3 H2 7438 6.849 0.764 2.373 -1.0415 -0.0712 -0.9970 47445TIP3 OH2 7439 2.322 2.783 5.293 0.1215 -0.5492 0.9324 47445TIP3 H1 7440 2.353 2.750 5.209 1.9445 0.8899 0.9930 47445TIP3 H2 7441 2.272 2.862 5.271 0.4743 -0.2528 1.1871 47446TIP3 OH2 7442 6.046 2.300 13.837 0.0295 -0.3926 0.4877 47446TIP3 H1 7443 6.049 2.309 13.741 1.4227 2.6996 0.7239 47446TIP3 H2 7444 5.973 2.356 13.863 0.1549 -0.6114 1.3120 47447TIP3 OH2 7445 6.247 9.743 12.522 -0.2902 -0.0304 0.6925 47447TIP3 H1 7446 6.178 9.700 12.472 -0.0141 0.7393 -0.3973 47447TIP3 H2 7447 6.325 9.736 12.467 -0.0394 1.0705 0.8780 47448TIP3 OH2 7448 11.507 0.146 3.103 0.1606 0.1371 -0.2896 47448TIP3 H1 7449 11.557 0.226 3.086 1.1294 -0.2260 0.7590 47448TIP3 H2 7450 11.511 0.135 3.198 1.4361 -2.0238 -0.5324 47449TIP3 OH2 7451 10.715 2.353 11.802 0.3498 0.0272 -0.3936 47449TIP3 H1 7452 10.658 2.411 11.853 -0.4051 0.4369 -1.6480 47449TIP3 H2 7453 10.801 2.363 11.841 -0.0412 0.9682 0.2692 47450TIP3 OH2 7454 4.323 2.103 11.571 0.2220 -0.7684 -0.8004 47450TIP3 H1 7455 4.403 2.152 11.550 0.1106 -0.6462 -0.9439 47450TIP3 H2 7456 4.253 2.167 11.560 0.2328 -0.4141 0.8937 47451TIP3 OH2 7457 5.250 4.641 10.744 0.3078 0.1429 0.0598 47451TIP3 H1 7458 5.321 4.705 10.738 -1.4378 2.2285 0.1896 47451TIP3 H2 7459 5.181 4.676 10.687 -1.0177 -1.2433 0.7257 47452TIP3 OH2 7460 0.839 0.587 12.422 -0.0822 -0.2283 -0.0307 47452TIP3 H1 7461 0.929 0.557 12.406 -0.4261 -0.5273 -1.5049 47452TIP3 H2 7462 0.810 0.535 12.497 0.3196 -1.5176 -0.7422 47453TIP3 OH2 7463 7.409 6.855 12.571 -0.7337 -0.0132 0.2675 47453TIP3 H1 7464 7.500 6.883 12.576 -0.2499 -1.5355 0.6195 47453TIP3 H2 7465 7.360 6.924 12.615 0.1486 1.2066 -0.6069 47454TIP3 OH2 7466 5.392 9.862 12.707 -0.2651 -0.6070 -0.4602 47454TIP3 H1 7467 5.396 9.806 12.630 0.3982 0.0798 -0.9460 47454TIP3 H2 7468 5.299 9.878 12.721 -0.4106 -1.1227 -0.8329 47455TIP3 OH2 7469 8.522 3.867 12.050 0.0221 0.3890 -0.2100 47455TIP3 H1 7470 8.533 3.960 12.035 -1.1863 0.5036 -0.4530 47455TIP3 H2 7471 8.469 3.836 11.976 -0.3830 -0.3065 0.3548 47456TIP3 OH2 7472 11.294 1.569 4.350 -0.5907 0.1478 0.0992 47456TIP3 H1 7473 11.323 1.522 4.428 -0.1967 0.7954 0.3475 47456TIP3 H2 7474 11.367 1.560 4.289 -0.5966 0.2694 0.0749 47457TIP3 OH2 7475 1.118 6.899 13.259 -0.0483 0.2319 -0.1513 47457TIP3 H1 7476 1.039 6.954 13.262 0.2169 0.5824 0.6035 47457TIP3 H2 7477 1.188 6.956 13.293 0.3605 -0.3574 0.0098 47458TIP3 OH2 7478 1.052 6.967 0.872 -0.2257 -0.0178 0.5773 47458TIP3 H1 7479 1.021 7.039 0.818 0.0327 0.2469 0.7788 47458TIP3 H2 7480 1.008 6.890 0.837 0.2404 0.0858 -0.2664 47459TIP3 OH2 7481 3.796 7.610 4.800 0.4047 0.4322 -0.5710 47459TIP3 H1 7482 3.750 7.538 4.757 -1.0885 -0.1995 1.9004 47459TIP3 H2 7483 3.745 7.628 4.879 3.7112 0.5205 1.7757 47460TIP3 OH2 7484 2.217 9.918 12.618 0.0124 0.4930 0.4635 47460TIP3 H1 7485 2.211 9.913 12.713 -1.3593 -0.6699 0.3580 47460TIP3 H2 7486 2.155 9.851 12.587 0.1658 1.0984 -1.2405 47461TIP3 OH2 7487 7.917 2.738 10.518 0.4716 0.0216 0.0384 47461TIP3 H1 7488 7.896 2.725 10.425 0.8935 -2.8425 0.2463 47461TIP3 H2 7489 7.840 2.704 10.564 0.9188 -0.0436 0.7379 47462TIP3 OH2 7490 4.273 10.176 3.848 -0.3067 0.4785 0.2964 47462TIP3 H1 7491 4.288 10.082 3.838 -0.3946 0.5583 -0.6811 47462TIP3 H2 7492 4.182 10.189 3.822 0.2710 1.1034 -1.5879 47463TIP3 OH2 7493 10.935 2.443 4.806 0.3306 -0.5917 -0.3967 47463TIP3 H1 7494 10.869 2.503 4.842 -1.3764 -1.6645 -1.6113 47463TIP3 H2 7495 11.018 2.486 4.826 -0.7979 2.6543 -1.8825 47464TIP3 OH2 7496 9.354 0.783 9.950 -0.2651 0.0680 -0.0301 47464TIP3 H1 7497 9.290 0.712 9.957 -1.0437 0.7577 0.0769 47464TIP3 H2 7498 9.417 0.766 10.020 1.2672 -2.1452 -1.7870 47465TIP3 OH2 7499 0.134 10.468 11.402 0.0763 -0.1479 0.0326 47465TIP3 H1 7500 0.208 10.458 11.342 -0.5654 -0.2658 -0.7546 47465TIP3 H2 7501 0.150 10.404 11.471 0.9282 0.1312 0.1004 47466TIP3 OH2 7502 11.999 8.572 1.154 -0.0363 -0.3634 -0.5412 47466TIP3 H1 7503 11.924 8.530 1.111 -0.2094 -1.0311 0.3821 47466TIP3 H2 7504 11.963 8.650 1.194 -0.1756 -0.5063 -0.3853 47467TIP3 OH2 7505 1.492 10.931 2.582 -0.1334 0.5669 0.4923 47467TIP3 H1 7506 1.499 10.998 2.514 -0.7671 0.6804 0.5338 47467TIP3 H2 7507 1.434 10.865 2.545 1.7449 -0.7878 -0.2033 47468TIP3 OH2 7508 6.533 7.405 2.898 -0.3358 -0.5036 -0.2884 47468TIP3 H1 7509 6.445 7.385 2.931 -0.7151 -0.0829 -0.9994 47468TIP3 H2 7510 6.580 7.322 2.901 -1.4738 -1.2623 -1.9783 47469TIP3 OH2 7511 10.670 6.163 11.104 0.2699 0.0066 0.5089 47469TIP3 H1 7512 10.632 6.110 11.175 0.6565 -1.4749 -0.3360 47469TIP3 H2 7513 10.607 6.234 11.091 -1.5885 -1.6048 0.0720 47470TIP3 OH2 7514 8.389 11.571 13.926 -0.3452 -0.6499 -0.0922 47470TIP3 H1 7515 8.365 11.502 13.865 1.5661 -0.5174 -1.0761 47470TIP3 H2 7516 8.417 11.644 13.869 0.4822 -0.1554 0.9151 47471TIP3 OH2 7517 4.210 6.730 0.691 -0.9340 -0.0868 -0.0926 47471TIP3 H1 7518 4.139 6.765 0.638 -0.5767 -0.4616 -0.8353 47471TIP3 H2 7519 4.277 6.704 0.628 -0.2909 -0.0855 0.5722 47472TIP3 OH2 7520 5.427 9.292 4.731 -0.0727 0.1078 -0.5349 47472TIP3 H1 7521 5.468 9.230 4.791 -1.7194 0.0349 0.5625 47472TIP3 H2 7522 5.499 9.323 4.676 0.6728 -3.7164 -2.0427 47473TIP3 OH2 7523 7.538 5.057 10.604 -0.0232 0.4062 0.0624 47473TIP3 H1 7524 7.619 5.017 10.574 0.4014 0.0345 1.6193 47473TIP3 H2 7525 7.551 5.151 10.591 0.1483 0.2654 -0.8431 47474TIP3 OH2 7526 11.093 3.402 4.256 -0.6399 0.0145 -0.4424 47474TIP3 H1 7527 11.034 3.428 4.327 0.3404 0.8482 0.0964 47474TIP3 H2 7528 11.107 3.483 4.205 -1.1384 -0.5175 -1.4572 47475TIP3 OH2 7529 9.926 7.468 9.483 0.1829 -0.2223 -0.1409 47475TIP3 H1 7530 10.002 7.445 9.536 -0.3470 -2.0007 -0.0974 47475TIP3 H2 7531 9.863 7.505 9.545 1.0440 1.4534 -0.2092 47476TIP3 OH2 7532 9.340 4.632 13.418 0.4368 0.0629 0.2669 47476TIP3 H1 7533 9.287 4.688 13.362 0.8132 -0.4133 -0.5777 47476TIP3 H2 7534 9.304 4.645 13.506 -0.3867 0.5423 -0.1300 47477TIP3 OH2 7535 2.729 8.854 13.326 -0.2056 0.6510 -0.0710 47477TIP3 H1 7536 2.691 8.823 13.408 0.3867 1.0246 0.3473 47477TIP3 H2 7537 2.673 8.928 13.301 0.1026 1.0595 0.4278 47478TIP3 OH2 7538 12.170 2.298 0.448 -0.1233 -0.6958 -0.6930 47478TIP3 H1 7539 12.233 2.229 0.429 -0.3036 -1.4242 1.1386 47478TIP3 H2 7540 12.088 2.251 0.468 -0.3939 0.0559 0.0320 47479TIP3 OH2 7541 4.233 9.605 3.624 -0.5823 0.3299 -0.7250 47479TIP3 H1 7542 4.304 9.579 3.683 -1.7290 -1.0780 0.1075 47479TIP3 H2 7543 4.277 9.648 3.551 1.4035 -2.6393 -1.4721 47480TIP3 OH2 7544 9.048 1.772 3.245 -0.3722 0.0548 -0.1961 47480TIP3 H1 7545 9.140 1.758 3.269 -0.3194 0.2018 -0.3070 47480TIP3 H2 7546 9.006 1.799 3.327 -0.2873 0.1212 -0.1741 47481TIP3 OH2 7547 7.516 7.794 0.227 -0.4972 0.1694 0.1588 47481TIP3 H1 7548 7.558 7.863 0.277 -2.4540 2.4763 -1.1529 47481TIP3 H2 7549 7.423 7.799 0.253 -0.6691 -2.1097 0.1367 47482TIP3 OH2 7550 6.698 0.723 12.238 -0.2248 -0.1441 -0.3133 47482TIP3 H1 7551 6.662 0.670 12.167 1.7452 -1.5973 -0.2938 47482TIP3 H2 7552 6.670 0.678 12.318 1.5632 -1.3164 -0.2988 47483TIP3 OH2 7553 2.234 2.087 14.220 0.2699 0.2602 -0.0079 47483TIP3 H1 7554 2.270 1.998 14.218 -1.8782 -0.6439 -1.1092 47483TIP3 H2 7555 2.221 2.110 14.128 -0.8050 1.0187 0.3162 47484TIP3 OH2 7556 11.396 0.213 10.116 -0.4547 -0.0325 0.1870 47484TIP3 H1 7557 11.456 0.166 10.058 -0.4877 -0.1640 0.2573 47484TIP3 H2 7558 11.450 0.238 10.191 -1.0413 -2.5059 1.5502 47485TIP3 OH2 7559 5.701 9.892 4.026 0.5616 -0.3314 -0.2506 47485TIP3 H1 7560 5.606 9.888 4.021 0.6123 -0.3592 -1.9084 47485TIP3 H2 7561 5.731 9.818 3.973 1.5022 0.1487 -0.4199 47486TIP3 OH2 7562 11.967 2.674 2.862 -0.6042 0.2619 -0.4337 47486TIP3 H1 7563 12.020 2.601 2.895 1.0710 0.6831 -2.0395 47486TIP3 H2 7564 12.030 2.734 2.823 -2.1153 1.7873 -0.6551 47487TIP3 OH2 7565 9.455 9.770 13.764 0.1097 -0.3670 0.3832 47487TIP3 H1 7566 9.536 9.731 13.732 0.5907 -1.3515 2.5859 47487TIP3 H2 7567 9.483 9.846 13.814 -0.1906 -1.2482 1.9508 47488TIP3 OH2 7568 9.431 11.247 0.046 -0.4416 -0.0379 -0.1320 47488TIP3 H1 7569 9.380 11.186 14.225 1.5969 0.1611 -2.4884 47488TIP3 H2 7570 9.407 11.334 0.014 -0.3053 0.1692 0.3231 47489TIP3 OH2 7571 11.432 7.327 0.302 -0.2624 -0.1773 0.3421 47489TIP3 H1 7572 11.366 7.371 0.248 -0.9705 -3.8565 -2.2045 47489TIP3 H2 7573 11.515 7.341 0.256 -0.4128 -1.0343 -0.2088 47490TIP3 OH2 7574 5.053 10.579 10.209 0.1632 -0.5157 -0.7302 47490TIP3 H1 7575 4.981 10.529 10.169 -1.4393 -0.1141 1.4332 47490TIP3 H2 7576 5.132 10.533 10.182 -0.7520 -0.4585 -3.9870 47491TIP3 OH2 7577 3.884 11.091 3.425 -0.2460 0.5428 0.4446 47491TIP3 H1 7578 3.887 11.135 3.509 -1.0428 0.0982 0.7196 47491TIP3 H2 7579 3.815 11.136 3.376 0.5687 1.1407 -0.1755 47492TIP3 OH2 7580 0.022 2.242 2.549 0.1840 0.5168 0.1488 47492TIP3 H1 7581 0.025 2.293 2.469 -0.0502 1.2856 0.6225 47492TIP3 H2 7582 0.044 2.304 2.619 0.5306 -0.1728 0.6687 47493TIP3 OH2 7583 6.119 2.451 11.612 -0.1679 -0.2490 0.1238 47493TIP3 H1 7584 6.043 2.393 11.609 -0.8860 0.5845 1.5355 47493TIP3 H2 7585 6.082 2.540 11.613 0.8890 0.2406 -1.1038 47494TIP3 OH2 7586 7.560 11.794 0.492 0.0407 -0.2683 0.3028 47494TIP3 H1 7587 7.509 11.786 0.411 -0.9545 -1.5403 1.0186 47494TIP3 H2 7588 7.553 11.887 0.516 2.0288 0.6002 -2.0871 47495TIP3 OH2 7589 3.857 3.229 4.769 0.3089 0.0882 0.6240 47495TIP3 H1 7590 3.778 3.176 4.761 2.0288 -2.5310 -0.5113 47495TIP3 H2 7591 3.895 3.204 4.853 1.3228 -0.8131 -0.0799 47496TIP3 OH2 7592 11.077 2.754 9.123 0.0345 -0.0957 -0.2924 47496TIP3 H1 7593 11.014 2.819 9.092 0.7472 1.0205 0.5055 47496TIP3 H2 7594 11.161 2.781 9.084 1.1675 1.9150 3.0755 47497TIP3 OH2 7595 10.664 4.467 12.264 -0.1464 -0.4653 -0.0650 47497TIP3 H1 7596 10.755 4.495 12.252 -0.3197 0.6917 1.1577 47497TIP3 H2 7597 10.620 4.542 12.303 -1.0343 -1.8454 1.7604 47498TIP3 OH2 7598 2.406 11.492 1.522 0.1588 -0.1001 -0.2565 47498TIP3 H1 7599 2.442 11.566 1.474 0.5928 0.7605 1.3494 47498TIP3 H2 7600 2.317 11.482 1.487 -0.5148 2.2362 0.5899 47499TIP3 OH2 7601 3.830 9.324 4.412 0.3015 -0.3083 -0.0615 47499TIP3 H1 7602 3.910 9.335 4.360 1.3268 -0.7134 1.3492 47499TIP3 H2 7603 3.845 9.380 4.489 -0.5395 -0.8127 0.4780 47500TIP3 OH2 7604 2.805 3.026 3.352 0.4326 0.0142 -0.4416 47500TIP3 H1 7605 2.836 3.008 3.441 -1.9242 -1.5552 0.1431 47500TIP3 H2 7606 2.854 2.966 3.297 1.6637 0.7598 -0.1981 47501TIP3 OH2 7607 9.131 11.659 0.024 -0.2154 0.0894 -0.1191 47501TIP3 H1 7608 9.093 11.645 0.111 1.2261 1.2833 0.7484 47501TIP3 H2 7609 9.068 11.717 14.213 -0.0050 1.1116 0.8735 47502TIP3 OH2 7610 2.365 3.563 3.985 0.4235 0.8547 -0.0376 47502TIP3 H1 7611 2.327 3.595 4.067 -0.2672 -1.2130 0.5348 47502TIP3 H2 7612 2.441 3.618 3.970 1.8311 0.0021 3.1909 47503TIP3 OH2 7613 7.022 3.771 8.943 0.3934 -0.2058 -0.1483 47503TIP3 H1 7614 7.059 3.758 8.856 2.0609 1.8799 0.1413 47503TIP3 H2 7615 7.044 3.862 8.964 -1.9923 0.0688 1.5236 47504TIP3 OH2 7616 9.171 2.732 10.480 0.0286 -0.5367 0.0988 47504TIP3 H1 7617 9.110 2.744 10.407 -1.1196 0.3691 1.1603 47504TIP3 H2 7618 9.115 2.732 10.558 1.3847 0.2645 1.1211 47505TIP3 OH2 7619 4.275 7.862 12.592 0.9954 0.1416 -0.4201 47505TIP3 H1 7620 4.348 7.827 12.541 0.9009 1.8330 -1.8402 47505TIP3 H2 7621 4.201 7.861 12.531 -0.0885 -1.1046 0.8499 47506TIP3 OH2 7622 4.006 0.509 8.827 0.4384 0.1222 0.2920 47506TIP3 H1 7623 4.057 0.430 8.809 -1.5863 -1.2309 0.0921 47506TIP3 H2 7624 3.915 0.481 8.816 -0.3190 2.7606 -0.7311 47507TIP3 OH2 7625 4.336 8.494 3.146 -0.1639 -0.3467 -0.1140 47507TIP3 H1 7626 4.390 8.440 3.203 1.5150 1.0092 -0.3632 47507TIP3 H2 7627 4.349 8.457 3.058 0.4245 0.0347 -0.1863 47508TIP3 OH2 7628 1.786 9.807 10.280 -0.1928 0.5406 -0.1060 47508TIP3 H1 7629 1.869 9.780 10.320 0.2587 1.5752 -0.3356 47508TIP3 H2 7630 1.744 9.861 10.347 -1.6065 -1.5476 0.7900 47509TIP3 OH2 7631 6.447 2.999 10.462 -1.0273 -0.4443 -0.6530 47509TIP3 H1 7632 6.463 2.905 10.469 -0.1625 -0.1619 2.0810 47509TIP3 H2 7633 6.430 3.028 10.551 0.1447 2.2372 -1.1926 47510TIP3 OH2 7634 0.231 5.773 8.835 0.3159 -0.4909 -0.3017 47510TIP3 H1 7635 0.201 5.861 8.816 -1.2643 -0.9994 -0.2600 47510TIP3 H2 7636 0.326 5.782 8.848 0.0012 1.3905 0.9643 47511TIP3 OH2 7637 5.505 0.890 10.089 -0.5333 -0.2278 -0.1505 47511TIP3 H1 7638 5.465 0.942 10.158 -0.2298 1.4869 -1.1942 47511TIP3 H2 7639 5.433 0.870 10.029 -0.3791 0.4313 -0.5767 47512TIP3 OH2 7640 0.301 0.768 1.411 0.1515 -0.1292 0.2252 47512TIP3 H1 7641 0.387 0.786 1.451 -1.5942 1.6448 3.5997 47512TIP3 H2 7642 0.256 0.713 1.476 -1.8647 0.4452 -0.6292 47513TIP3 OH2 7643 4.074 2.320 12.434 0.0849 -0.1018 0.0943 47513TIP3 H1 7644 4.012 2.247 12.427 1.1361 -1.1018 0.8645 47513TIP3 H2 7645 4.019 2.398 12.437 -1.1007 -0.9099 -0.0405 47514TIP3 OH2 7646 10.958 7.222 2.108 0.3173 -0.8130 -0.3159 47514TIP3 H1 7647 10.868 7.253 2.107 -0.4343 -2.8682 -0.2805 47514TIP3 H2 7648 11.011 7.301 2.096 -1.5100 0.2877 -1.5852 47515TIP3 OH2 7649 11.952 6.077 2.033 0.1504 0.1811 -0.2352 47515TIP3 H1 7650 11.980 6.128 1.957 0.2877 -0.3688 -0.5557 47515TIP3 H2 7651 11.859 6.058 2.017 0.5952 -1.4413 -1.1495 47516TIP3 OH2 7652 9.613 8.792 14.133 0.0190 0.2028 -0.1007 47516TIP3 H1 7653 9.655 8.708 14.147 0.6136 0.6805 1.0571 47516TIP3 H2 7654 9.586 8.821 14.220 -0.4415 1.0713 -0.5163 47517TIP3 OH2 7655 11.011 4.735 1.880 0.1033 0.1433 -0.3511 47517TIP3 H1 7656 10.978 4.670 1.942 0.6636 1.4480 1.3794 47517TIP3 H2 7657 11.095 4.700 1.850 0.3862 0.0542 0.5376 47518TIP3 OH2 7658 9.691 1.729 0.735 0.1813 -0.3276 0.0793 47518TIP3 H1 7659 9.597 1.709 0.738 -0.0387 0.7207 1.6631 47518TIP3 H2 7660 9.709 1.743 0.643 -1.1932 -0.7247 -0.2795 47519TIP3 OH2 7661 9.135 6.427 1.113 -0.1308 -0.1310 0.3278 47519TIP3 H1 7662 9.199 6.357 1.126 0.5465 0.4051 -0.1027 47519TIP3 H2 7663 9.165 6.498 1.169 -0.0470 0.3161 -0.2822 47520TIP3 OH2 7664 10.098 3.385 0.974 0.0806 0.0511 -0.6699 47520TIP3 H1 7665 10.099 3.357 0.883 -0.3356 -0.4560 -0.5234 47520TIP3 H2 7666 10.190 3.386 1.001 0.2715 0.9303 -1.3051 47521TIP3 OH2 7667 9.637 2.699 10.331 0.5557 -0.0353 0.5311 47521TIP3 H1 7668 9.653 2.629 10.267 0.0031 0.6321 -0.3628 47521TIP3 H2 7669 9.710 2.693 10.392 1.6819 -0.0515 -0.7544 47522TIP3 OH2 7670 8.385 0.747 4.141 0.1155 -0.3725 0.3779 47522TIP3 H1 7671 8.437 0.679 4.184 0.7061 0.8112 1.6287 47522TIP3 H2 7672 8.294 0.725 4.161 0.2261 -1.4226 -0.2324 47523TIP3 OH2 7673 2.161 8.702 4.238 -0.4253 0.4614 0.5248 47523TIP3 H1 7674 2.191 8.656 4.160 1.0904 -0.6746 1.7222 47523TIP3 H2 7675 2.066 8.703 4.231 -0.3039 1.0481 -1.6790 47524TIP3 OH2 7676 2.040 11.316 11.038 0.1647 -0.0337 -0.0181 47524TIP3 H1 7677 2.077 11.310 10.950 0.2163 -0.3472 0.0258 47524TIP3 H2 7678 1.971 11.250 11.040 -1.5113 1.6188 -0.6374 47525TIP3 OH2 7679 7.872 11.603 8.950 0.2668 -0.3549 0.1499 47525TIP3 H1 7680 7.889 11.682 8.899 -0.6963 1.5092 2.5331 47525TIP3 H2 7681 7.777 11.597 8.954 0.3194 -0.5608 1.5381 47526TIP3 OH2 7682 7.939 11.151 2.429 -0.6684 -0.5032 -0.6469 47526TIP3 H1 7683 7.964 11.244 2.427 -0.0640 -0.5552 1.7797 47526TIP3 H2 7684 7.964 11.121 2.516 -0.4762 -3.0891 -1.5127 47527TIP3 OH2 7685 3.454 2.048 9.644 -0.0169 0.1373 0.6923 47527TIP3 H1 7686 3.443 2.032 9.550 -0.1542 -0.7918 0.8613 47527TIP3 H2 7687 3.546 2.073 9.653 0.7595 -2.4419 0.6464 47528TIP3 OH2 7688 3.587 7.385 14.000 0.8539 -0.2686 -0.1520 47528TIP3 H1 7689 3.563 7.293 13.991 -0.7238 0.2466 -1.6532 47528TIP3 H2 7690 3.589 7.418 13.911 1.1739 1.2187 0.3847 47529TIP3 OH2 7691 7.486 11.772 12.257 -0.1298 0.4667 0.7594 47529TIP3 H1 7692 7.441 11.789 12.174 0.9505 -0.0162 0.0524 47529TIP3 H2 7693 7.479 11.677 12.268 -0.8724 0.5997 1.5989 47530TIP3 OH2 7694 3.563 3.829 2.358 -0.0263 0.5538 0.3537 47530TIP3 H1 7695 3.638 3.785 2.320 -1.2176 -1.5789 0.3210 47530TIP3 H2 7696 3.487 3.793 2.312 -1.1225 2.5146 0.4892 47531TIP3 OH2 7697 6.712 1.893 12.396 0.5594 0.0211 -0.1778 47531TIP3 H1 7698 6.730 1.841 12.474 1.0062 1.2138 0.5399 47531TIP3 H2 7699 6.710 1.984 12.427 -3.0880 0.3325 -0.8651 47532TIP3 OH2 7700 10.098 8.375 13.604 -0.3641 -0.4865 -0.2891 47532TIP3 H1 7701 10.052 8.459 13.612 0.0198 -0.4123 1.6599 47532TIP3 H2 7702 10.037 8.311 13.641 -0.1004 -0.8547 -0.4864 47533TIP3 OH2 7703 0.811 6.454 10.358 -0.1498 -0.4471 0.2441 47533TIP3 H1 7704 0.782 6.404 10.435 -0.3364 -0.2791 0.2822 47533TIP3 H2 7705 0.808 6.390 10.287 -2.2432 -0.0213 -0.0920 47534TIP3 OH2 7706 4.280 4.744 13.937 0.5772 0.2864 0.1181 47534TIP3 H1 7707 4.287 4.697 13.854 1.9031 0.4412 0.1065 47534TIP3 H2 7708 4.294 4.677 14.004 -1.2503 0.0232 0.2699 47535TIP3 OH2 7709 2.420 5.676 10.913 0.7245 -0.0412 0.9007 47535TIP3 H1 7710 2.413 5.587 10.877 1.0530 0.0101 0.7084 47535TIP3 H2 7711 2.500 5.674 10.965 1.1907 0.3877 0.2040 47536TIP3 OH2 7712 1.512 0.722 3.877 0.0723 -0.3966 -0.4590 47536TIP3 H1 7713 1.480 0.811 3.892 -0.7404 -0.6967 -0.3466 47536TIP3 H2 7714 1.507 0.710 3.783 -0.9822 -0.7306 -0.3761 47537TIP3 OH2 7715 1.072 7.576 9.179 -0.2891 -0.1878 0.4437 47537TIP3 H1 7716 1.112 7.569 9.092 2.6793 0.7823 1.5953 47537TIP3 H2 7717 1.020 7.656 9.176 0.2922 0.1750 -0.2746 47538TIP3 OH2 7718 1.771 12.231 10.149 -0.3337 -0.3211 -0.3371 47538TIP3 H1 7719 1.848 12.257 10.098 -1.3361 -0.7069 -2.1046 47538TIP3 H2 7720 1.802 12.231 10.240 2.1275 -1.7230 -1.0893 47539TIP3 OH2 7721 7.032 3.869 0.920 -0.1499 -0.3923 0.0125 47539TIP3 H1 7722 7.013 3.900 1.009 1.4489 0.6479 0.0158 47539TIP3 H2 7723 7.045 3.774 0.931 -1.3706 -0.5120 0.6255 47540TIP3 OH2 7724 8.708 2.415 4.666 -0.3178 -0.9110 0.3482 47540TIP3 H1 7725 8.776 2.474 4.701 -1.0634 1.8406 -2.4595 47540TIP3 H2 7726 8.757 2.354 4.611 0.0520 0.1016 -0.4723 47541TIP3 OH2 7727 12.227 1.278 12.610 0.4352 -0.5073 0.7681 47541TIP3 H1 7728 12.229 1.241 12.699 2.6358 0.0517 1.0212 47541TIP3 H2 7729 12.226 1.372 12.623 -1.0928 -0.4166 0.1530 47542TIP3 OH2 7730 11.924 5.643 12.567 0.2510 -0.3025 0.4057 47542TIP3 H1 7731 11.921 5.686 12.653 0.4407 -1.3861 0.9726 47542TIP3 H2 7732 12.011 5.603 12.563 0.0317 -0.7481 -0.0389 47543TIP3 OH2 7733 11.182 5.047 1.971 -0.1249 0.2824 -0.4204 47543TIP3 H1 7734 11.166 5.023 1.880 0.4567 1.2103 -0.7841 47543TIP3 H2 7735 11.231 5.129 1.966 0.3494 0.0907 0.7191 47544TIP3 OH2 7736 7.961 8.833 4.107 0.1829 0.1194 -0.0260 47544TIP3 H1 7737 7.987 8.742 4.106 -2.6327 -0.8127 1.0423 47544TIP3 H2 7738 7.952 8.856 4.199 0.7424 1.4546 -0.2726 47545TIP3 OH2 7739 3.592 8.438 10.975 0.5695 0.1651 0.2546 47545TIP3 H1 7740 3.596 8.344 10.995 -1.5804 0.2347 1.2598 47545TIP3 H2 7741 3.655 8.449 10.904 0.3979 -2.1695 -0.3581 47546TIP3 OH2 7742 7.774 1.969 3.812 0.2923 -0.2692 -0.6258 47546TIP3 H1 7743 7.712 1.912 3.765 -0.3785 0.8744 -1.1538 47546TIP3 H2 7744 7.796 2.038 3.750 1.5370 -0.2428 -0.1804 47547TIP3 OH2 7745 11.604 9.435 0.714 -0.5223 0.7364 0.6939 47547TIP3 H1 7746 11.600 9.530 0.723 0.4596 0.8926 -0.3808 47547TIP3 H2 7747 11.613 9.419 0.620 -1.1452 -0.4494 0.8064 47548TIP3 OH2 7748 3.349 11.892 5.304 0.2790 -0.1605 0.2557 47548TIP3 H1 7749 3.356 11.859 5.214 -0.2651 -1.5791 0.6996 47548TIP3 H2 7750 3.268 11.852 5.337 0.2390 0.7067 1.2372 47549TIP3 OH2 7751 10.251 0.019 11.732 -0.0011 0.2619 -0.8112 47549TIP3 H1 7752 10.230 12.260 11.824 -0.1685 1.2596 -0.6150 47549TIP3 H2 7753 10.288 12.200 11.698 0.6498 0.0573 0.3178 47550TIP3 OH2 7754 8.179 11.773 0.635 -0.2380 -0.0086 0.0271 47550TIP3 H1 7755 8.189 11.710 0.706 -0.8584 0.7627 0.8283 47550TIP3 H2 7756 8.170 11.858 0.679 0.4335 0.6319 -1.0157 47551TIP3 OH2 7757 4.599 10.236 13.151 0.2386 -0.8707 0.3681 47551TIP3 H1 7758 4.518 10.238 13.203 -0.1090 -1.9204 -0.0997 47551TIP3 H2 7759 4.663 10.192 13.207 0.2871 -0.6751 0.4672 47552TIP3 OH2 7760 3.222 11.124 9.618 -0.1125 -0.3228 0.1770 47552TIP3 H1 7761 3.297 11.173 9.583 -0.3716 -1.2131 -1.7369 47552TIP3 H2 7762 3.147 11.156 9.569 -0.6333 -1.0785 0.4613 47553TIP3 OH2 7763 2.784 3.569 4.631 0.0451 0.2392 -0.9864 47553TIP3 H1 7764 2.841 3.543 4.703 0.0884 0.2870 -1.0038 47553TIP3 H2 7765 2.800 3.502 4.564 -0.0345 0.1655 -0.9318 47554TIP3 OH2 7766 3.385 0.544 3.679 0.5965 0.4673 0.2905 47554TIP3 H1 7767 3.370 0.480 3.609 -0.0090 1.2119 -0.2845 47554TIP3 H2 7768 3.297 0.565 3.711 0.7945 0.9579 0.5103 47555TIP3 OH2 7769 10.566 3.027 0.019 -0.3148 -0.4253 0.2114 47555TIP3 H1 7770 10.592 2.936 0.003 0.0145 -0.6992 2.1418 47555TIP3 H2 7771 10.585 3.042 0.111 1.1782 2.1087 -0.3912 47556TIP3 OH2 7772 6.822 5.314 8.501 0.4699 -0.1578 0.1914 47556TIP3 H1 7773 6.905 5.270 8.478 0.4170 0.1183 -0.5488 47556TIP3 H2 7774 6.831 5.402 8.465 -1.0373 -0.7995 -1.9450 47557TIP3 OH2 7775 2.638 10.332 2.004 -0.4084 -0.0009 -0.1240 47557TIP3 H1 7776 2.604 10.287 1.927 -0.2106 -0.6013 0.1332 47557TIP3 H2 7777 2.695 10.400 1.968 1.1867 -1.4756 -0.4958 47558TIP3 OH2 7778 3.149 3.945 4.001 0.2731 0.3337 0.0724 47558TIP3 H1 7779 3.242 3.923 3.991 0.6337 1.6729 0.3050 47558TIP3 H2 7780 3.113 3.873 4.054 1.6575 0.8953 1.8768 47559TIP3 OH2 7781 11.851 5.311 12.893 -0.0327 0.4190 0.3210 47559TIP3 H1 7782 11.806 5.384 12.936 0.3286 0.1602 1.1777 47559TIP3 H2 7783 11.944 5.329 12.907 0.0579 -1.5623 3.0142 47560TIP3 OH2 7784 0.882 6.209 3.262 -0.1678 -0.6431 0.1000 47560TIP3 H1 7785 0.879 6.174 3.350 -0.1255 1.5460 1.0367 47560TIP3 H2 7786 0.973 6.237 3.249 -0.4254 0.1030 -0.1775 47561TIP3 OH2 7787 0.591 9.712 2.471 -0.2254 -0.3179 0.4824 47561TIP3 H1 7788 0.524 9.673 2.528 -0.1814 -0.5764 0.3608 47561TIP3 H2 7789 0.664 9.732 2.530 0.6867 -2.5420 0.2297 47562TIP3 OH2 7790 0.425 7.125 10.897 0.1058 0.2283 0.1154 47562TIP3 H1 7791 0.453 7.045 10.943 -2.4927 -0.8606 -0.0501 47562TIP3 H2 7792 0.478 7.194 10.937 -0.3011 -1.0182 3.0994 47563TIP3 OH2 7793 5.469 6.121 3.252 -0.6186 0.4864 -0.0624 47563TIP3 H1 7794 5.511 6.052 3.305 0.7079 1.9739 0.9144 47563TIP3 H2 7795 5.503 6.107 3.164 -0.9057 -0.5216 -0.0238 47564TIP3 OH2 7796 8.427 10.812 5.344 0.2920 0.0171 0.4459 47564TIP3 H1 7797 8.501 10.760 5.314 -0.5408 -1.2202 0.4842 47564TIP3 H2 7798 8.429 10.890 5.289 1.8651 0.2345 0.7353 47565TIP3 OH2 7799 9.815 7.569 14.006 0.1683 -0.1956 -0.1778 47565TIP3 H1 7800 9.832 7.582 14.100 -1.7166 0.7083 0.0917 47565TIP3 H2 7801 9.896 7.597 13.963 1.0158 -0.4834 1.1607 47566TIP3 OH2 7802 6.779 2.663 2.226 -0.4283 -0.2214 -0.7031 47566TIP3 H1 7803 6.810 2.737 2.277 -0.1314 1.2423 -2.8780 47566TIP3 H2 7804 6.714 2.620 2.282 1.1834 0.1669 1.5840 47567TIP3 OH2 7805 3.293 2.163 11.695 -0.1533 -0.4947 0.2177 47567TIP3 H1 7806 3.220 2.132 11.748 -0.3094 -1.9302 -0.7471 47567TIP3 H2 7807 3.363 2.099 11.712 0.3812 0.0363 0.0380 47568TIP3 OH2 7808 11.278 10.681 12.511 -0.3689 0.3201 -0.1074 47568TIP3 H1 7809 11.206 10.733 12.474 -1.1758 -1.0336 -0.4862 47568TIP3 H2 7810 11.235 10.608 12.555 0.7672 -0.3917 -0.1440 47569TIP3 OH2 7811 10.170 2.198 11.719 0.5518 -0.6406 0.1862 47569TIP3 H1 7812 10.122 2.270 11.760 0.3993 -0.7667 0.2307 47569TIP3 H2 7813 10.153 2.208 11.625 0.8510 -0.3884 0.1558 47570TIP3 OH2 7814 9.919 8.193 13.724 0.3295 -0.0873 0.2416 47570TIP3 H1 7815 9.900 8.107 13.687 1.6979 -0.7197 0.9502 47570TIP3 H2 7816 9.871 8.195 13.807 -0.3122 0.1512 -0.1250 47571TIP3 OH2 7817 7.471 10.468 3.652 0.4177 -0.3199 0.3699 47571TIP3 H1 7818 7.540 10.482 3.587 -0.5945 -1.5029 -1.0279 47571TIP3 H2 7819 7.518 10.451 3.733 1.7634 -0.2045 -0.3538 47572TIP3 OH2 7820 2.751 1.915 2.588 0.3660 0.6146 0.3510 47572TIP3 H1 7821 2.797 1.989 2.549 0.7907 -0.4334 -1.2525 47572TIP3 H2 7822 2.731 1.943 2.677 2.2447 1.9076 0.4229 47573TIP3 OH2 7823 3.130 7.937 1.169 0.3476 -0.3113 -0.3820 47573TIP3 H1 7824 3.037 7.946 1.191 0.3411 -0.4418 -0.3611 47573TIP3 H2 7825 3.131 7.873 1.098 0.3999 -0.1405 -0.5380 47574TIP3 OH2 7826 3.507 1.556 11.373 -0.3961 -0.2309 -0.1832 47574TIP3 H1 7827 3.586 1.608 11.381 -0.8510 0.6577 -1.2641 47574TIP3 H2 7828 3.536 1.465 11.379 0.4538 0.1098 1.3648 47575TIP3 OH2 7829 3.622 10.848 3.474 -0.5217 -0.2342 0.0532 47575TIP3 H1 7830 3.542 10.807 3.505 -0.0506 -1.1055 0.1495 47575TIP3 H2 7831 3.623 10.831 3.380 -1.4721 1.5843 -0.3333 47576TIP3 OH2 7832 10.337 11.623 1.209 -0.7970 0.1690 0.2680 47576TIP3 H1 7833 10.242 11.616 1.213 -0.9175 1.6494 0.7001 47576TIP3 H2 7834 10.354 11.705 1.162 0.3358 -1.3675 -2.1591 47577TIP3 OH2 7835 0.099 3.692 9.297 -0.2407 -0.0268 -0.8523 47577TIP3 H1 7836 0.099 3.609 9.250 0.1457 -0.3094 -0.3663 47577TIP3 H2 7837 0.169 3.682 9.362 -0.0411 0.7669 -0.9445 47578TIP3 OH2 7838 5.969 11.590 4.044 0.0374 -0.0742 -0.4530 47578TIP3 H1 7839 6.019 11.587 3.962 1.4012 1.2401 0.2693 47578TIP3 H2 7840 6.029 11.632 4.106 -0.3858 -2.3348 1.6347 47579TIP3 OH2 7841 8.530 1.860 0.493 0.2389 0.0509 0.2637 47579TIP3 H1 7842 8.557 1.789 0.551 1.5675 1.4309 1.4101 47579TIP3 H2 7843 8.612 1.893 0.456 -0.0259 2.5615 1.6753 47580TIP3 OH2 7844 2.277 0.553 5.287 0.5085 0.5544 -0.3125 47580TIP3 H1 7845 2.185 0.557 5.312 0.4936 2.6451 -0.5347 47580TIP3 H2 7846 2.302 0.644 5.272 2.6360 0.0397 -0.2093 47581TIP3 OH2 7847 10.595 10.263 1.417 0.0533 -0.0929 -0.0311 47581TIP3 H1 7848 10.551 10.311 1.487 -0.8791 -1.0870 0.0881 47581TIP3 H2 7849 10.689 10.274 1.436 -0.1453 1.4294 0.1382 47582TIP3 OH2 7850 1.700 3.816 0.995 0.1494 0.2427 0.0790 47582TIP3 H1 7851 1.666 3.903 0.975 -1.5032 -0.2753 0.4637 47582TIP3 H2 7852 1.626 3.771 1.035 0.5386 -1.7903 -1.3447 47583TIP3 OH2 7853 0.370 8.153 9.113 0.2327 -0.4905 0.2623 47583TIP3 H1 7854 0.402 8.242 9.122 0.8446 -0.6509 -0.2281 47583TIP3 H2 7855 0.449 8.100 9.103 -0.0028 -1.3300 2.3350 47584TIP3 OH2 7856 6.223 1.750 9.586 0.5151 -0.1602 -0.1219 47584TIP3 H1 7857 6.242 1.841 9.606 -0.4332 0.7799 -2.9713 47584TIP3 H2 7858 6.138 1.733 9.627 0.4250 0.4375 -0.0529 47585TIP3 OH2 7859 11.191 3.105 3.379 -0.3040 -0.6830 0.3462 47585TIP3 H1 7860 11.215 3.020 3.417 -0.9023 -0.7753 0.5246 47585TIP3 H2 7861 11.095 3.105 3.378 -0.3191 0.1159 0.6436 47586TIP3 OH2 7862 11.704 3.519 10.075 0.9074 0.0546 -0.3437 47586TIP3 H1 7863 11.769 3.561 10.018 0.6232 0.3343 -0.4645 47586TIP3 H2 7864 11.736 3.536 10.164 2.0539 -1.4930 -0.4145 47587TIP3 OH2 7865 7.949 9.219 5.202 0.0034 -0.1415 0.3830 47587TIP3 H1 7866 7.925 9.305 5.168 1.1559 -0.0505 -0.2689 47587TIP3 H2 7867 7.871 9.188 5.247 -0.6044 1.0123 0.1623 47588TIP3 OH2 7868 9.930 2.598 12.706 0.9099 -0.0845 -0.0843 47588TIP3 H1 7869 10.021 2.569 12.695 1.6090 1.3777 1.3852 47588TIP3 H2 7870 9.938 2.687 12.741 -1.1302 1.0436 -2.2598 47589TIP3 OH2 7871 3.998 10.626 3.566 -0.7396 0.1781 -0.0264 47589TIP3 H1 7872 3.944 10.588 3.497 -2.0070 2.2695 -0.2851 47589TIP3 H2 7873 3.947 10.700 3.599 1.0078 0.8785 1.3103 47590TIP3 OH2 7874 0.718 0.179 5.206 0.1171 -0.1769 0.1499 47590TIP3 H1 7875 0.695 0.092 5.172 1.4062 -0.9698 1.2253 47590TIP3 H2 7876 0.814 0.177 5.213 0.1403 1.2508 0.4293 47591TIP3 OH2 7877 3.774 4.013 1.776 -0.5551 0.0455 0.4539 47591TIP3 H1 7878 3.833 3.938 1.787 -1.7255 -0.9793 0.0719 47591TIP3 H2 7879 3.750 4.010 1.684 0.9448 2.1558 -0.0779 47592TIP3 OH2 7880 2.722 1.318 12.321 -0.0126 0.0646 -0.5227 47592TIP3 H1 7881 2.686 1.247 12.269 0.5867 -0.6657 0.0379 47592TIP3 H2 7882 2.816 1.312 12.309 0.2884 -1.0661 1.7568 47593TIP3 OH2 7883 1.578 6.220 2.875 0.1705 -0.4579 0.1187 47593TIP3 H1 7884 1.502 6.187 2.827 -0.6778 1.6803 -0.0953 47593TIP3 H2 7885 1.641 6.147 2.873 -0.9992 -1.4892 -1.6229 47594TIP3 OH2 7886 11.265 7.286 10.521 -0.2754 -0.2758 0.1103 47594TIP3 H1 7887 11.329 7.270 10.451 -0.1911 -3.6872 0.7900 47594TIP3 H2 7888 11.316 7.274 10.602 -0.9005 1.2006 0.7479 47595TIP3 OH2 7889 3.502 12.195 9.147 -0.2377 0.0054 -0.6265 47595TIP3 H1 7890 3.590 12.192 9.109 -0.0350 0.8070 -0.2365 47595TIP3 H2 7891 3.518 12.199 9.242 -0.6693 1.0840 -0.5925 47596TIP3 OH2 7892 3.318 9.802 12.685 0.1593 0.4364 -0.6426 47596TIP3 H1 7893 3.356 9.848 12.610 -0.4532 -0.2865 -1.4144 47596TIP3 H2 7894 3.286 9.871 12.742 -0.4783 0.9810 -1.6420 47597TIP3 OH2 7895 2.817 1.876 11.946 0.3690 0.0300 -0.1514 47597TIP3 H1 7896 2.740 1.828 11.978 0.6535 0.3792 1.0784 47597TIP3 H2 7897 2.864 1.902 12.025 0.7508 1.4903 -0.8351 47598TIP3 OH2 7898 4.063 4.740 9.073 -0.4734 0.2184 0.7627 47598TIP3 H1 7899 4.151 4.769 9.047 0.4024 -0.5200 2.6708 47598TIP3 H2 7900 4.063 4.646 9.056 -0.2472 -0.0917 2.2884 47599TIP3 OH2 7901 0.573 0.458 4.264 0.0972 -0.2400 -0.2006 47599TIP3 H1 7902 0.511 0.487 4.331 -1.0830 -1.2007 -0.8359 47599TIP3 H2 7903 0.649 0.516 4.275 -0.7288 0.6905 0.8768 47600TIP3 OH2 7904 11.294 3.473 10.676 0.1777 0.2262 0.1302 47600TIP3 H1 7905 11.333 3.522 10.603 1.3296 -0.8787 -0.0356 47600TIP3 H2 7906 11.355 3.486 10.748 0.1559 -0.4205 0.2692 47601TIP3 OH2 7907 0.565 11.242 12.861 0.1080 0.1821 0.1152 47601TIP3 H1 7908 0.510 11.169 12.888 0.9622 -0.1559 0.9859 47601TIP3 H2 7909 0.592 11.220 12.771 -2.0863 0.9215 -0.8031 47602TIP3 OH2 7910 4.001 7.785 9.526 0.2746 0.7410 0.2898 47602TIP3 H1 7911 3.922 7.732 9.535 0.0069 0.9817 -0.6289 47602TIP3 H2 7912 4.063 7.745 9.588 -0.4843 0.4296 0.8654 47603TIP3 OH2 7913 9.861 11.278 9.376 -0.1765 0.0663 -0.3029 47603TIP3 H1 7914 9.916 11.323 9.440 0.1325 2.6321 -2.2131 47603TIP3 H2 7915 9.787 11.245 9.427 1.2685 -0.2232 1.7272 47604TIP3 OH2 7916 5.853 5.279 1.101 -0.0552 -0.2398 0.3619 47604TIP3 H1 7917 5.826 5.188 1.106 1.9169 -0.9534 -0.5861 47604TIP3 H2 7918 5.889 5.299 1.188 0.2002 -0.6311 0.3493 47605TIP3 OH2 7919 4.123 8.873 0.263 0.0046 0.2645 0.1376 47605TIP3 H1 7920 4.202 8.917 0.231 0.7353 -1.6017 -0.7425 47605TIP3 H2 7921 4.147 8.840 0.349 0.3653 -0.7195 -0.3307 47606TIP3 OH2 7922 7.667 10.375 13.671 -0.1574 0.0615 0.1712 47606TIP3 H1 7923 7.682 10.417 13.586 0.3160 -0.8873 -0.2272 47606TIP3 H2 7924 7.619 10.295 13.650 -1.9958 0.8867 1.0243 47607TIP3 OH2 7925 3.552 9.755 1.073 -0.1793 -0.2408 0.6873 47607TIP3 H1 7926 3.630 9.718 1.032 -0.9417 -1.0081 -0.1398 47607TIP3 H2 7927 3.583 9.834 1.118 0.7595 0.5784 -1.2566 47608TIP3 OH2 7928 10.481 10.960 12.965 -0.0021 -0.3734 -0.3090 47608TIP3 H1 7929 10.533 10.883 12.943 2.3094 1.6843 -2.7699 47608TIP3 H2 7930 10.447 10.991 12.881 -3.8707 -0.5508 0.9934 47609TIP3 OH2 7931 1.642 0.012 14.006 -0.2954 0.1024 0.2257 47609TIP3 H1 7932 1.579 0.084 14.011 -0.1078 0.3690 -1.0762 47609TIP3 H2 7933 1.711 0.036 14.068 -0.1127 1.1627 -0.3738 47610TIP3 OH2 7934 10.965 2.284 10.198 0.1735 0.2034 0.1913 47610TIP3 H1 7935 10.961 2.299 10.292 2.3506 -1.1968 0.5856 47610TIP3 H2 7936 11.053 2.249 10.183 -0.1460 0.3060 -2.3570 47611TIP3 OH2 7937 6.967 4.884 13.939 0.1030 -0.4092 0.5087 47611TIP3 H1 7938 6.909 4.845 13.873 0.0062 -0.3166 0.5380 47611TIP3 H2 7939 7.054 4.851 13.918 -0.1144 -1.4145 1.1118 47612TIP3 OH2 7940 3.824 8.550 11.970 -0.2427 -0.2962 -0.1375 47612TIP3 H1 7941 3.874 8.632 11.974 -2.9262 1.5321 -1.3429 47612TIP3 H2 7942 3.769 8.552 12.048 -1.3754 -0.1880 -0.9184 47613TIP3 OH2 7943 5.042 0.834 0.783 -0.6247 0.1368 -0.1076 47613TIP3 H1 7944 5.024 0.893 0.857 -0.3945 0.5880 -0.4074 47613TIP3 H2 7945 5.007 0.880 0.707 -0.1575 0.0342 -0.3905 47614TIP3 OH2 7946 11.366 4.666 5.321 0.3529 -0.4117 0.3414 47614TIP3 H1 7947 11.437 4.604 5.304 0.8270 0.0781 0.5364 47614TIP3 H2 7948 11.328 4.637 5.404 1.5384 0.4394 1.2044 47615TIP3 OH2 7949 1.376 4.210 2.233 0.6439 -0.3194 0.0422 47615TIP3 H1 7950 1.367 4.242 2.144 -0.0508 -1.4905 -0.3266 47615TIP3 H2 7951 1.289 4.223 2.272 0.6268 -0.8356 0.1868 47616TIP3 OH2 7952 7.903 1.107 13.077 -0.1317 0.2647 0.5350 47616TIP3 H1 7953 7.889 1.060 13.160 -2.5770 0.7356 0.4429 47616TIP3 H2 7954 7.842 1.067 13.016 -0.5447 1.9455 -0.2081 47617TIP3 OH2 7955 4.497 6.031 1.921 -0.5747 0.3361 -0.2420 47617TIP3 H1 7956 4.449 6.040 1.838 -0.9330 -0.1044 -0.0860 47617TIP3 H2 7957 4.589 6.030 1.894 -0.7206 -1.8893 -0.8758 47618TIP3 OH2 7958 0.556 5.697 3.244 -0.5354 -0.0648 -0.4375 47618TIP3 H1 7959 0.528 5.774 3.194 -1.8758 -0.8766 -1.0217 47618TIP3 H2 7960 0.474 5.659 3.276 0.0424 -1.5670 -0.6640 47619TIP3 OH2 7961 5.975 3.735 2.435 -0.2481 -0.3933 0.3590 47619TIP3 H1 7962 5.923 3.782 2.500 0.1460 -0.8156 1.0045 47619TIP3 H2 7963 5.917 3.724 2.360 -0.7952 -0.1097 0.7341 47620TIP3 OH2 7964 5.583 6.441 2.207 0.1352 0.1791 0.4095 47620TIP3 H1 7965 5.620 6.384 2.139 -0.1499 -0.2827 0.6346 47620TIP3 H2 7966 5.560 6.381 2.278 0.1436 0.6202 0.7905 47621TIP3 OH2 7967 3.666 9.848 4.062 0.0388 -0.6922 0.0302 47621TIP3 H1 7968 3.599 9.843 3.995 1.0791 -0.8695 -1.0384 47621TIP3 H2 7969 3.652 9.933 4.105 -1.3641 -1.0973 0.4069 47622TIP3 OH2 7970 2.591 10.564 13.200 0.4661 -0.8932 -0.0382 47622TIP3 H1 7971 2.635 10.572 13.114 -0.0324 -1.7334 -0.3783 47622TIP3 H2 7972 2.574 10.655 13.226 -0.6540 -0.6342 -1.5062 47623TIP3 OH2 7973 11.862 10.721 10.092 0.3940 -0.3043 -0.5653 47623TIP3 H1 7974 11.949 10.751 10.116 0.5973 -0.9740 -0.4249 47623TIP3 H2 7975 11.860 10.726 9.996 0.5651 -0.2344 -0.5654 47624TIP3 OH2 7976 2.741 1.682 0.434 0.7957 0.1329 0.2550 47624TIP3 H1 7977 2.823 1.721 0.467 -0.2744 0.9215 2.1316 47624TIP3 H2 7978 2.695 1.652 0.512 -0.6177 -0.5210 -0.7815 47625TIP3 OH2 7979 10.662 5.321 4.422 0.6118 -0.1652 0.2093 47625TIP3 H1 7980 10.724 5.318 4.350 -0.4038 -0.1396 -0.6951 47625TIP3 H2 7981 10.593 5.381 4.393 -0.3419 -0.9591 0.7473 47626TIP3 OH2 7982 8.068 9.564 1.666 -0.1375 0.0194 0.1115 47626TIP3 H1 7983 8.086 9.630 1.600 2.8474 0.8959 1.6279 47626TIP3 H2 7984 8.061 9.613 1.748 -0.6741 -1.3047 0.8892 47627TIP3 OH2 7985 0.039 7.599 8.816 0.8145 -0.9093 0.1468 47627TIP3 H1 7986 12.221 7.574 8.864 1.3549 0.7278 1.9834 47627TIP3 H2 7987 0.059 7.687 8.846 3.0238 -1.0497 -0.7440 47628TIP3 OH2 7988 2.318 0.461 9.251 0.3649 0.4344 -0.1317 47628TIP3 H1 7989 2.288 0.488 9.338 2.8758 1.2274 0.5813 47628TIP3 H2 7990 2.239 0.462 9.197 -1.0690 1.1154 1.8470 47629TIP3 OH2 7991 10.627 1.828 3.664 0.2705 -0.3970 -0.1608 47629TIP3 H1 7992 10.533 1.823 3.651 0.4034 -2.7918 -0.6039 47629TIP3 H2 7993 10.648 1.757 3.723 1.7992 0.1935 0.0736 47630TIP3 OH2 7994 1.066 4.422 10.917 -0.7521 0.0714 -0.3356 47630TIP3 H1 7995 1.127 4.370 10.969 2.0963 2.5983 -0.8059 47630TIP3 H2 7996 1.004 4.359 10.882 0.6932 -2.5161 1.4221 47631TIP3 OH2 7997 11.182 7.841 14.141 0.3261 0.0943 -0.1610 47631TIP3 H1 7998 11.108 7.818 14.197 0.2467 -0.7173 -0.5731 47631TIP3 H2 7999 11.260 7.826 14.196 0.2261 -0.1631 -0.0869 47632TIP3 OH2 8000 8.849 7.995 13.964 -0.0249 0.3584 -0.5947 47632TIP3 H1 8001 8.934 8.023 13.997 -0.6380 1.8209 -0.1783 47632TIP3 H2 8002 8.796 7.983 14.043 -0.6468 0.9852 -0.9091 47633TIP3 OH2 8003 9.778 10.277 4.482 0.4432 0.0484 0.0736 47633TIP3 H1 8004 9.757 10.340 4.413 -0.7829 -0.0225 0.3635 47633TIP3 H2 8005 9.708 10.288 4.547 -0.0472 -1.8802 -0.0616 47634TIP3 OH2 8006 0.020 3.127 1.404 -0.1694 -0.0985 -0.7807 47634TIP3 H1 8007 0.091 3.158 1.460 -1.1489 0.6534 0.0765 47634TIP3 H2 8008 0.062 3.113 1.319 1.3091 -1.0599 0.0413 47635TIP3 OH2 8009 4.159 3.157 12.653 0.0116 0.0551 0.7431 47635TIP3 H1 8010 4.243 3.199 12.634 0.5843 -1.4026 -0.0808 47635TIP3 H2 8011 4.102 3.183 12.581 1.1227 -2.5452 -1.2210 47636TIP3 OH2 8012 1.940 1.449 5.731 -0.0285 0.1364 -0.6374 47636TIP3 H1 8013 1.845 1.451 5.736 -0.0155 2.3209 -0.0846 47636TIP3 H2 8014 1.969 1.469 5.821 0.9706 -1.0758 -0.6623 47637TIP3 OH2 8015 11.819 4.707 11.818 -0.0185 -0.2017 0.2982 47637TIP3 H1 8016 11.777 4.776 11.869 0.9768 1.6082 -1.2384 47637TIP3 H2 8017 11.763 4.630 11.831 -2.2840 1.3942 0.4614 47638TIP3 OH2 8018 5.145 5.789 4.451 0.3638 0.0369 -0.0837 47638TIP3 H1 8019 5.151 5.878 4.415 0.3516 -0.8554 -2.5097 47638TIP3 H2 8020 5.116 5.735 4.377 -0.3545 -1.8934 1.5109 47639TIP3 OH2 8021 5.240 11.876 0.157 -0.5189 -0.2994 0.1223 47639TIP3 H1 8022 5.185 11.870 0.235 -1.8242 0.8656 -0.6522 47639TIP3 H2 8023 5.232 11.791 0.115 -3.1733 0.3133 -0.8310 47640TIP3 OH2 8024 5.676 3.960 2.828 -0.2798 -0.2717 -0.0623 47640TIP3 H1 8025 5.628 3.984 2.908 0.8507 -0.1197 0.5939 47640TIP3 H2 8026 5.622 3.893 2.787 -0.8785 -0.3660 0.8445 47641TIP3 OH2 8027 10.653 5.035 12.011 0.0078 0.0820 0.4962 47641TIP3 H1 8028 10.626 5.041 11.919 -0.3843 0.1388 0.6123 47641TIP3 H2 8029 10.629 4.946 12.037 -1.2000 0.5110 0.9415 47642TIP3 OH2 8030 5.667 7.309 3.382 -0.9627 -0.1605 -0.0045 47642TIP3 H1 8031 5.584 7.263 3.371 -1.8105 1.3309 -0.1573 47642TIP3 H2 8032 5.669 7.371 3.309 0.4196 -0.3600 -0.1521 47643TIP3 OH2 8033 1.048 2.631 10.347 -0.2413 -0.5070 -0.5373 47643TIP3 H1 8034 1.010 2.554 10.305 0.2660 -0.5517 -0.9375 47643TIP3 H2 8035 1.141 2.608 10.357 0.3050 0.7082 -2.2965 47644TIP3 OH2 8036 0.005 10.415 3.063 -0.2144 -0.0942 0.0001 47644TIP3 H1 8037 0.096 10.400 3.036 -0.1127 1.1693 -0.4168 47644TIP3 H2 8038 12.222 10.332 3.043 0.6048 -0.3476 -0.8636 47645TIP3 OH2 8039 2.975 11.522 1.463 -0.3260 0.0223 -0.2294 47645TIP3 H1 8040 2.922 11.580 1.518 0.6634 0.2251 0.5397 47645TIP3 H2 8041 2.984 11.569 1.380 -0.4392 0.4699 0.0094 47646TIP3 OH2 8042 0.207 5.991 5.426 -0.9304 -0.4175 -0.4638 47646TIP3 H1 8043 0.116 5.981 5.454 -0.3459 0.7674 2.1581 47646TIP3 H2 8044 0.204 6.058 5.357 -1.9260 0.7967 0.7063 47647TIP3 OH2 8045 10.383 11.802 2.323 0.6093 -0.0259 -0.1230 47647TIP3 H1 8046 10.295 11.829 2.349 -0.0648 0.7309 -2.8408 47647TIP3 H2 8047 10.376 11.709 2.302 0.4544 0.0323 -0.3293 47648TIP3 OH2 8048 6.000 6.708 2.077 0.1502 -0.1994 -0.8439 47648TIP3 H1 8049 5.912 6.681 2.049 0.5130 -1.7218 -0.5997 47648TIP3 H2 8050 6.055 6.692 2.000 0.2411 0.6366 -0.9565 47649TIP3 OH2 8051 8.023 11.208 13.779 0.0351 -0.3691 -0.0270 47649TIP3 H1 8052 7.957 11.272 13.806 2.6189 0.8518 4.3680 47649TIP3 H2 8053 8.004 11.130 13.832 1.8249 -0.1107 1.0614 47650TIP3 OH2 8054 10.655 5.738 1.113 -0.7999 0.1361 0.4500 47650TIP3 H1 8055 10.647 5.830 1.087 -3.6986 0.4559 2.0545 47650TIP3 H2 8056 10.615 5.689 1.042 -1.6130 0.3620 0.7403 47651TIP3 OH2 8057 11.209 10.812 4.369 -0.2072 -0.2632 0.2522 47651TIP3 H1 8058 11.267 10.736 4.367 -0.6941 -0.6416 -1.0108 47651TIP3 H2 8059 11.251 10.874 4.429 0.2868 -1.4463 1.1553 47652TIP3 OH2 8060 5.456 0.885 5.234 0.2525 -0.3067 -0.2826 47652TIP3 H1 8061 5.395 0.857 5.302 0.1652 1.1638 0.2913 47652TIP3 H2 8062 5.467 0.979 5.250 1.5582 -0.2740 -1.2598 47653TIP3 OH2 8063 2.236 3.900 4.335 -0.0455 -0.2016 -0.2623 47653TIP3 H1 8064 2.311 3.935 4.384 1.2609 0.1325 -2.3168 47653TIP3 H2 8065 2.263 3.910 4.243 -2.9892 0.7245 -1.1117 47654TIP3 OH2 8066 0.454 4.610 13.095 -0.0351 -0.7056 -0.6678 47654TIP3 H1 8067 0.462 4.540 13.160 -0.0594 -1.4347 -1.4209 47654TIP3 H2 8068 0.360 4.622 13.084 -0.0498 0.8286 0.8778 47655TIP3 OH2 8069 5.455 7.214 13.917 0.0020 -0.1234 0.2039 47655TIP3 H1 8070 5.468 7.308 13.904 0.7354 -0.5327 -2.9624 47655TIP3 H2 8071 5.521 7.173 13.860 1.2075 -2.6380 3.1454 47656TIP3 OH2 8072 9.693 10.263 1.937 0.3984 -0.3970 0.0356 47656TIP3 H1 8073 9.643 10.209 1.998 1.3580 -2.1675 -0.6559 47656TIP3 H2 8074 9.655 10.351 1.945 -1.0512 -1.1019 1.4088 47657TIP3 OH2 8075 4.627 7.249 11.898 -0.0280 -0.1415 -0.2474 47657TIP3 H1 8076 4.673 7.193 11.836 -0.0710 1.0271 -1.3859 47657TIP3 H2 8077 4.673 7.237 11.981 0.9649 -0.6249 -0.8569 47658TIP3 OH2 8078 11.626 0.840 12.610 -0.0084 -1.0543 -0.0456 47658TIP3 H1 8079 11.606 0.762 12.662 -0.4622 -0.5188 0.6064 47658TIP3 H2 8080 11.624 0.912 12.674 1.1003 -0.5972 -0.5062 47659TIP3 OH2 8081 0.725 2.320 3.941 0.3864 -0.3613 0.0776 47659TIP3 H1 8082 0.776 2.260 3.996 0.2263 -1.1871 -0.6476 47659TIP3 H2 8083 0.710 2.271 3.860 -1.2249 -0.0094 0.1221 47660TIP3 OH2 8084 7.073 0.514 8.992 0.3745 -0.5077 0.2383 47660TIP3 H1 8085 7.024 0.459 9.053 2.0027 -1.8009 0.4432 47660TIP3 H2 8086 7.143 0.457 8.958 0.5902 0.6930 -1.4975 47661TIP3 OH2 8087 7.619 11.524 3.723 0.6835 -0.2855 -0.6258 47661TIP3 H1 8088 7.606 11.433 3.696 -2.0392 0.2505 -1.4492 47661TIP3 H2 8089 7.639 11.570 3.642 -1.0802 0.2866 -0.7903 47662TIP3 OH2 8090 7.712 8.270 13.949 -0.0991 0.1525 0.4249 47662TIP3 H1 8091 7.755 8.263 13.864 -0.7081 1.5873 -0.0228 47662TIP3 H2 8092 7.784 8.278 14.012 0.3322 0.4039 -0.0944 47663TIP3 OH2 8093 11.866 7.491 1.042 0.1063 -1.3082 0.2263 47663TIP3 H1 8094 11.859 7.504 0.947 0.9403 0.2199 0.3378 47663TIP3 H2 8095 11.803 7.421 1.062 -0.5181 -1.2332 -1.3561 47664TIP3 OH2 8096 0.269 0.246 10.043 -0.0460 -0.3792 -0.0521 47664TIP3 H1 8097 0.219 0.316 10.001 -0.5302 0.3272 1.6376 47664TIP3 H2 8098 0.246 0.168 9.991 0.0546 0.5697 -1.6026 47665TIP3 OH2 8099 1.150 10.588 4.049 0.0371 0.8906 -0.1894 47665TIP3 H1 8100 1.148 10.586 4.144 -1.4710 0.3098 -0.2038 47665TIP3 H2 8101 1.091 10.660 4.026 -0.6937 0.1386 -0.6951 47666TIP3 OH2 8102 0.111 2.523 13.784 0.4958 0.4307 0.1362 47666TIP3 H1 8103 0.165 2.444 13.778 1.1438 0.6901 1.9207 47666TIP3 H2 8104 0.034 2.503 13.731 -0.0535 -2.0021 1.6935 47667TIP3 OH2 8105 12.256 6.814 10.074 -0.0230 -0.1582 0.0927 47667TIP3 H1 8106 12.228 6.775 9.991 -1.7739 0.0269 0.5613 47667TIP3 H2 8107 0.045 6.891 10.049 -1.5832 0.6063 -0.8242 47668TIP3 OH2 8108 10.697 3.335 4.858 -0.0251 0.1139 -0.0776 47668TIP3 H1 8109 10.641 3.300 4.789 0.8620 -0.8733 -0.3396 47668TIP3 H2 8110 10.657 3.418 4.883 -2.2524 -1.0987 0.5920 47669TIP3 OH2 8111 1.089 7.644 3.886 0.2818 -0.3295 0.1564 47669TIP3 H1 8112 1.154 7.589 3.841 0.3179 0.7403 -1.1636 47669TIP3 H2 8113 1.116 7.734 3.867 -2.0983 0.1683 -1.2794 47670TIP3 OH2 8114 9.973 4.192 13.372 -0.1083 -0.0133 0.1730 47670TIP3 H1 8115 9.891 4.241 13.386 0.0684 -0.1579 2.0114 47670TIP3 H2 8116 9.959 4.109 13.418 0.0814 -1.2200 -1.8205 47671TIP3 OH2 8117 5.391 1.775 11.226 -0.1772 -0.5429 -0.1865 47671TIP3 H1 8118 5.313 1.723 11.213 0.2287 -1.0586 -0.6035 47671TIP3 H2 8119 5.405 1.775 11.321 -0.0604 -1.3752 -0.2006 47672TIP3 OH2 8120 1.430 3.345 3.537 -0.1018 -0.8397 -0.5593 47672TIP3 H1 8121 1.378 3.404 3.591 0.5602 -0.5725 -0.1930 47672TIP3 H2 8122 1.508 3.397 3.515 0.3702 -1.4886 -0.4415 47673TIP3 OH2 8123 9.348 6.938 13.327 -0.3668 0.2087 -0.3874 47673TIP3 H1 8124 9.281 6.912 13.263 -0.8326 -2.1346 0.9209 47673TIP3 H2 8125 9.430 6.904 13.291 -0.5912 -0.8804 0.0757 47674TIP3 OH2 8126 5.759 0.399 13.320 -0.3310 0.3929 0.3137 47674TIP3 H1 8127 5.676 0.351 13.320 -0.1323 0.0456 0.0280 47674TIP3 H2 8128 5.756 0.452 13.240 1.3640 -2.5267 -1.8952 47675TIP3 OH2 8129 4.832 0.909 5.019 0.6198 0.0434 -0.3498 47675TIP3 H1 8130 4.782 0.956 5.086 0.9949 -1.2660 0.9078 47675TIP3 H2 8131 4.766 0.876 4.959 0.0647 -0.5916 0.5842 47676TIP3 OH2 8132 5.620 10.024 3.003 0.0025 0.2606 0.0577 47676TIP3 H1 8133 5.705 9.993 2.970 1.1482 1.1131 2.0769 47676TIP3 H2 8134 5.641 10.096 3.062 -2.2755 1.6120 -0.6482 47677TIP3 OH2 8135 5.059 9.131 3.343 0.2168 0.1157 0.3682 47677TIP3 H1 8136 5.144 9.089 3.327 -0.6120 -1.7896 0.8371 47677TIP3 H2 8137 5.072 9.221 3.312 2.3282 -0.1878 0.2078 47678TIP3 OH2 8138 10.863 9.380 8.942 -0.2594 -0.1064 -0.4817 47678TIP3 H1 8139 10.775 9.386 8.977 -0.8628 -0.2662 -1.9024 47678TIP3 H2 8140 10.853 9.338 8.857 1.1135 0.4183 -0.9438 47679TIP3 OH2 8141 11.681 11.112 2.267 -0.2266 0.6474 -0.3521 47679TIP3 H1 8142 11.604 11.068 2.232 0.6036 0.0384 -1.4857 47679TIP3 H2 8143 11.736 11.128 2.190 1.7839 -0.9447 0.6448 47680TIP3 OH2 8144 11.014 3.789 0.962 0.5619 0.6070 0.2846 47680TIP3 H1 8145 11.077 3.726 0.927 -2.0749 -0.5685 -2.7903 47680TIP3 H2 8146 11.018 3.864 0.903 0.8349 1.6692 1.5879 47681TIP3 OH2 8147 5.437 1.241 13.632 0.0958 -0.3478 0.2985 47681TIP3 H1 8148 5.477 1.174 13.687 -0.5230 -2.7163 -1.9245 47681TIP3 H2 8149 5.344 1.220 13.632 0.1647 -1.0241 -2.2549 47682TIP3 OH2 8150 4.249 4.519 13.689 -0.1981 -0.1446 0.1144 47682TIP3 H1 8151 4.280 4.450 13.631 2.3331 0.1084 1.0266 47682TIP3 H2 8152 4.214 4.473 13.765 -0.4800 -0.4431 -0.1942 47683TIP3 OH2 8153 3.367 7.956 9.719 0.4097 -0.4691 -0.0336 47683TIP3 H1 8154 3.299 7.890 9.705 -0.9951 0.6785 0.9134 47683TIP3 H2 8155 3.448 7.915 9.689 -0.8293 -1.5560 -2.1446 47684TIP3 OH2 8156 5.369 10.657 2.936 -0.3627 0.3983 0.0382 47684TIP3 H1 8157 5.367 10.568 2.902 -1.1307 0.1864 0.6138 47684TIP3 H2 8158 5.428 10.652 3.011 -1.3996 0.0731 0.8520 47685TIP3 OH2 8159 1.965 0.495 11.015 -0.2622 -0.9108 0.3447 47685TIP3 H1 8160 1.928 0.571 11.059 1.2271 -0.6121 1.1224 47685TIP3 H2 8161 1.972 0.428 11.083 1.0754 -0.7920 0.3507 47686TIP3 OH2 8162 10.706 2.160 13.685 0.1325 0.1328 -0.2544 47686TIP3 H1 8163 10.614 2.141 13.664 -0.6057 0.8712 2.0750 47686TIP3 H2 8164 10.736 2.081 13.730 0.3538 0.2760 -0.1549 47687TIP3 OH2 8165 6.701 3.372 5.330 -0.0491 0.6312 -0.1469 47687TIP3 H1 8166 6.749 3.392 5.250 -2.0863 -0.8686 -1.8530 47687TIP3 H2 8167 6.763 3.392 5.401 3.0032 -1.0460 -2.1375 47688TIP3 OH2 8168 1.493 0.370 11.545 0.1071 -0.7033 0.1679 47688TIP3 H1 8169 1.551 0.300 11.574 -0.5576 -1.9391 -1.3488 47688TIP3 H2 8170 1.547 0.423 11.486 0.0232 -1.1841 -0.3458 47689TIP3 OH2 8171 5.299 8.587 0.225 -0.2017 -0.0417 -0.2065 47689TIP3 H1 8172 5.284 8.662 0.282 -1.2263 0.3226 -0.9368 47689TIP3 H2 8173 5.378 8.545 0.261 0.6412 1.6104 -0.0604 47690TIP3 OH2 8174 2.639 9.608 12.704 -0.3404 0.0917 -0.1710 47690TIP3 H1 8175 2.601 9.643 12.623 -2.6961 -0.5312 0.5810 47690TIP3 H2 8176 2.733 9.604 12.686 -0.6963 0.6594 -2.6027 47691TIP3 OH2 8177 6.041 8.487 13.084 -0.0628 -0.6588 -0.5059 47691TIP3 H1 8178 5.955 8.530 13.084 0.8836 1.3632 -1.1821 47691TIP3 H2 8179 6.034 8.420 13.152 -1.4098 1.0780 1.1968 47692TIP3 OH2 8180 0.141 9.412 13.715 0.4625 -0.9577 0.6039 47692TIP3 H1 8181 0.185 9.473 13.775 0.2757 0.5474 -0.6924 47692TIP3 H2 8182 0.060 9.388 13.759 -0.0235 0.6976 0.7057 47693TIP3 OH2 8183 4.312 6.550 10.141 -0.1657 0.0724 -0.0086 47693TIP3 H1 8184 4.300 6.564 10.234 1.3459 0.2586 0.1757 47693TIP3 H2 8185 4.399 6.583 10.122 0.2894 -1.6049 -1.1319 47694TIP3 OH2 8186 4.068 7.118 4.293 0.0695 0.0953 0.0650 47694TIP3 H1 8187 4.080 7.048 4.358 -0.9997 0.4278 0.6598 47694TIP3 H2 8188 3.973 7.128 4.288 0.1789 0.6802 -0.9213 47695TIP3 OH2 8189 9.187 0.079 11.832 -0.3072 -0.6580 -0.0594 47695TIP3 H1 8190 9.115 0.140 11.810 -1.0077 -1.0367 1.0837 47695TIP3 H2 8191 9.265 0.133 11.828 -0.6504 -0.2066 -1.2385 47696TIP3 OH2 8192 2.312 3.764 2.183 -0.6277 -0.1990 0.2528 47696TIP3 H1 8193 2.407 3.771 2.178 -0.5893 -0.3095 0.7606 47696TIP3 H2 8194 2.285 3.843 2.230 -0.8216 0.0162 -0.2148 47697TIP3 OH2 8195 11.204 9.000 3.237 0.5186 0.6343 -0.1994 47697TIP3 H1 8196 11.159 8.943 3.175 -0.0922 1.3417 -0.4243 47697TIP3 H2 8197 11.155 8.991 3.319 1.4236 -0.4287 0.2606 47698TIP3 OH2 8198 7.891 4.025 0.983 -0.3246 0.1362 -0.2234 47698TIP3 H1 8199 7.876 4.078 0.905 0.9625 0.1228 -0.5008 47698TIP3 H2 8200 7.948 4.079 1.039 0.4352 -0.6597 -0.2087 47699TIP3 OH2 8201 4.838 6.737 12.981 0.1288 -0.0488 -0.0518 47699TIP3 H1 8202 4.835 6.727 13.076 -1.6209 1.0316 0.0706 47699TIP3 H2 8203 4.877 6.657 12.949 -0.0777 -0.8225 1.5453 47700TIP3 OH2 8204 6.302 1.873 11.402 0.3842 -0.4537 -0.0053 47700TIP3 H1 8205 6.397 1.884 11.402 0.2569 0.7061 -0.1498 47700TIP3 H2 8206 6.269 1.949 11.450 -0.4167 -1.4080 1.0066 47701TIP3 OH2 8207 8.770 0.903 11.409 -0.3422 0.5402 0.0406 47701TIP3 H1 8208 8.827 0.950 11.469 0.8319 -0.2051 -0.4441 47701TIP3 H2 8209 8.743 0.825 11.458 -1.2784 1.0758 0.4027 47702TIP3 OH2 8210 5.677 10.508 11.041 0.2500 0.1224 -0.4900 47702TIP3 H1 8211 5.649 10.505 11.132 0.4474 0.3324 -0.4231 47702TIP3 H2 8212 5.769 10.482 11.043 -0.5613 -3.3016 -1.0003 47703TIP3 OH2 8213 0.988 10.008 1.556 0.7155 0.4487 0.3533 47703TIP3 H1 8214 0.926 9.937 1.540 -1.5837 2.0970 1.2933 47703TIP3 H2 8215 1.024 10.029 1.470 0.7957 -1.2545 -0.0557 47704TIP3 OH2 8216 8.450 7.771 14.176 0.3687 -0.1230 0.5343 47704TIP3 H1 8217 8.370 7.783 14.228 0.8618 0.6376 1.1486 47704TIP3 H2 8218 8.504 7.711 14.227 0.5768 0.1008 0.5802 47705TIP3 OH2 8219 11.563 7.716 4.234 0.3597 0.4489 -0.6928 47705TIP3 H1 8220 11.499 7.720 4.305 1.0161 1.5185 -0.1145 47705TIP3 H2 8221 11.640 7.675 4.274 -0.0643 -1.1926 -1.4905 47706TIP3 OH2 8222 10.938 9.193 3.214 -0.2684 -0.3900 -0.2106 47706TIP3 H1 8223 10.887 9.113 3.200 0.5526 -0.9204 -0.2089 47706TIP3 H2 8224 11.001 9.195 3.142 0.0556 -0.0086 0.0740 47707TIP3 OH2 8225 4.749 6.113 2.485 -0.2351 0.3148 -0.5051 47707TIP3 H1 8226 4.832 6.159 2.471 0.1234 -0.5723 -1.3855 47707TIP3 H2 8227 4.732 6.122 2.579 0.3151 1.4026 -0.5036 47708TIP3 OH2 8228 6.235 5.221 10.593 0.1131 -0.0072 -0.1564 47708TIP3 H1 8229 6.249 5.135 10.554 1.2549 0.6001 -1.1206 47708TIP3 H2 8230 6.312 5.237 10.647 -0.8855 -0.3068 1.4453 47709TIP3 OH2 8231 10.779 8.061 9.914 0.0772 0.2023 -0.4228 47709TIP3 H1 8232 10.684 8.051 9.918 -0.0644 -0.4757 -3.5482 47709TIP3 H2 8233 10.812 7.972 9.900 1.1810 0.4750 0.3238 47710TIP3 OH2 8234 10.691 1.101 11.459 -0.0465 0.1353 0.1980 47710TIP3 H1 8235 10.716 1.185 11.498 0.8472 0.7983 -1.7011 47710TIP3 H2 8236 10.635 1.124 11.386 -4.3312 -1.2184 2.7233 47711TIP3 OH2 8237 9.507 0.899 4.706 -0.0837 0.4819 -0.7044 47711TIP3 H1 8238 9.412 0.905 4.717 0.0345 1.3996 -0.1362 47711TIP3 H2 8239 9.532 0.983 4.668 0.7840 1.2010 1.3246 47712TIP3 OH2 8240 8.631 9.126 2.130 -0.1666 -0.3351 -0.9017 47712TIP3 H1 8241 8.662 9.210 2.096 -0.4475 0.4535 0.6976 47712TIP3 H2 8242 8.546 9.113 2.088 0.1746 -0.1470 -1.6569 47713TIP3 OH2 8243 3.198 7.480 13.614 -0.3681 0.2537 0.0479 47713TIP3 H1 8244 3.226 7.472 13.522 -2.3323 0.3436 -0.6147 47713TIP3 H2 8245 3.276 7.511 13.660 0.2935 1.6165 -1.8477 47714TIP3 OH2 8246 0.875 1.340 3.764 -0.2785 -0.1596 0.0259 47714TIP3 H1 8247 0.823 1.260 3.767 -1.9898 0.7315 -2.4430 47714TIP3 H2 8248 0.847 1.389 3.841 1.0723 -1.9858 1.7867 47715TIP3 OH2 8249 4.531 7.103 13.409 -0.4117 -0.2506 0.0353 47715TIP3 H1 8250 4.500 7.016 13.435 -0.7749 -0.3518 -0.7164 47715TIP3 H2 8251 4.466 7.134 13.346 -0.9704 1.1058 1.2186 47716TIP3 OH2 8252 2.198 7.422 12.440 -0.0136 -0.2332 -0.6241 47716TIP3 H1 8253 2.164 7.486 12.378 -2.3851 -0.9923 -0.2089 47716TIP3 H2 8254 2.147 7.343 12.424 1.1940 -1.2859 0.4882 47717TIP3 OH2 8255 7.368 7.223 10.996 -0.4642 0.2816 0.1608 47717TIP3 H1 8256 7.383 7.224 11.091 -0.2501 -2.3085 0.2282 47717TIP3 H2 8257 7.282 7.182 10.986 0.1902 -0.9746 -0.7606 47718TIP3 OH2 8258 3.071 2.525 13.376 -0.2611 -0.2303 -0.3100 47718TIP3 H1 8259 3.160 2.557 13.359 -0.5194 0.3263 -0.6781 47718TIP3 H2 8260 3.035 2.509 13.289 -0.6339 -0.1284 -0.1765 47719TIP3 OH2 8261 5.269 3.978 11.416 0.4078 -0.3574 -0.1464 47719TIP3 H1 8262 5.269 3.936 11.502 -0.2109 0.9568 0.5420 47719TIP3 H2 8263 5.187 3.951 11.376 0.6747 -0.9339 -0.3144 47720TIP3 OH2 8264 3.756 2.109 2.566 -0.0063 0.6101 0.2470 47720TIP3 H1 8265 3.765 2.043 2.498 -0.0937 0.5524 0.2905 47720TIP3 H2 8266 3.837 2.102 2.617 -0.3086 0.0637 0.6667 47721TIP3 OH2 8267 6.912 7.812 0.033 0.0042 -0.9467 0.1646 47721TIP3 H1 8268 6.948 7.804 0.122 -0.7724 2.0224 0.8354 47721TIP3 H2 8269 6.819 7.826 0.046 0.3743 3.9068 -0.6658 47722TIP3 OH2 8270 5.269 6.175 13.093 0.3238 0.2313 0.2224 47722TIP3 H1 8271 5.192 6.219 13.130 -0.0352 0.2392 -0.5091 47722TIP3 H2 8272 5.246 6.160 13.001 0.8532 -0.5678 0.2105 47723TIP3 OH2 8273 8.656 5.101 10.424 0.4328 0.2097 -0.3323 47723TIP3 H1 8274 8.683 5.010 10.408 1.0652 0.4628 -0.7701 47723TIP3 H2 8275 8.581 5.094 10.483 1.4660 -0.5308 0.9508 47724TIP3 OH2 8276 3.751 7.270 12.884 -0.0164 0.1497 -0.4022 47724TIP3 H1 8277 3.695 7.346 12.869 0.0501 0.0248 -1.3541 47724TIP3 H2 8278 3.736 7.246 12.976 -1.1539 0.4117 -0.5124 47725TIP3 OH2 8279 11.702 2.837 4.722 0.6695 0.4710 -0.0464 47725TIP3 H1 8280 11.687 2.792 4.805 -1.9704 0.5844 -0.4007 47725TIP3 H2 8281 11.697 2.768 4.656 0.3603 0.7398 -0.3033 47726TIP3 OH2 8282 4.756 1.411 3.655 0.3667 -0.1643 -0.5141 47726TIP3 H1 8283 4.785 1.420 3.564 0.4622 0.4285 -0.4334 47726TIP3 H2 8284 4.695 1.484 3.668 -0.9159 -1.1957 -0.5816 47727TIP3 OH2 8285 7.949 4.563 11.794 -0.5680 0.1736 -0.1776 47727TIP3 H1 8286 8.017 4.576 11.729 -2.4616 -0.4825 -2.4185 47727TIP3 H2 8287 7.900 4.646 11.795 -0.2547 0.3700 0.8532 47728TIP3 OH2 8288 4.300 2.078 12.241 -0.3530 0.1372 0.2601 47728TIP3 H1 8289 4.326 1.989 12.265 1.0836 0.3445 -0.3928 47728TIP3 H2 8290 4.219 2.094 12.290 0.0282 -1.0748 1.3432 47729TIP3 OH2 8291 1.368 11.588 3.851 0.3303 0.0889 -0.0963 47729TIP3 H1 8292 1.340 11.556 3.937 -0.2419 1.5446 0.2913 47729TIP3 H2 8293 1.286 11.611 3.807 0.6604 -0.0237 -0.7827 47730TIP3 OH2 8294 9.113 6.671 2.716 -0.4204 -0.1826 0.0920 47730TIP3 H1 8295 9.082 6.714 2.636 1.8986 0.5804 -0.4690 47730TIP3 H2 8296 9.162 6.739 2.762 1.6596 -1.6244 0.1553 47731TIP3 OH2 8297 2.868 9.517 5.470 -0.5958 -0.3450 -0.4830 47731TIP3 H1 8298 2.786 9.564 5.486 0.2210 0.4972 1.6495 47731TIP3 H2 8299 2.880 9.463 5.548 0.1675 -1.5972 -1.4214 47732TIP3 OH2 8300 5.183 10.312 10.299 0.8523 0.2845 0.2697 47732TIP3 H1 8301 5.220 10.230 10.333 1.1495 1.0379 1.8414 47732TIP3 H2 8302 5.182 10.299 10.204 -1.4890 -2.5497 0.5238 47733TIP3 OH2 8303 4.325 2.437 4.898 0.3685 -0.3616 0.2899 47733TIP3 H1 8304 4.258 2.373 4.876 0.6758 -0.4446 -0.4286 47733TIP3 H2 8305 4.297 2.472 4.983 -0.0952 -1.0404 0.4285 47734TIP3 OH2 8306 1.901 0.244 11.406 -0.0311 0.1705 0.6016 47734TIP3 H1 8307 1.874 0.319 11.459 0.1428 -0.1738 1.1912 47734TIP3 H2 8308 1.865 0.262 11.319 -1.7116 -0.0005 1.2130 47735TIP3 OH2 8309 9.459 9.650 9.181 -0.0864 0.0909 0.2632 47735TIP3 H1 8310 9.495 9.732 9.212 0.9872 0.6862 -2.3256 47735TIP3 H2 8311 9.527 9.585 9.198 0.9606 0.6128 -1.6184 47736TIP3 OH2 8312 4.525 10.239 3.631 0.2797 -0.3459 0.1165 47736TIP3 H1 8313 4.441 10.226 3.675 -2.3903 -0.2388 -4.3303 47736TIP3 H2 8314 4.551 10.328 3.654 -1.8371 0.2898 0.2059 47737TIP3 OH2 8315 10.785 8.765 5.405 -0.1603 0.5027 -0.3202 47737TIP3 H1 8316 10.747 8.783 5.491 -0.5820 1.4460 -0.7016 47737TIP3 H2 8317 10.741 8.685 5.375 -0.6951 0.7096 -0.0820 47738TIP3 OH2 8318 5.734 0.599 4.264 -0.5486 -0.7333 0.1414 47738TIP3 H1 8319 5.674 0.651 4.210 1.0554 0.6382 -0.4022 47738TIP3 H2 8320 5.785 0.664 4.312 -0.2337 -1.8916 1.4451 47739TIP3 OH2 8321 7.185 2.948 10.513 0.2463 -0.1615 -0.0848 47739TIP3 H1 8322 7.256 2.892 10.482 -0.4254 -1.9724 1.3942 47739TIP3 H2 8323 7.143 2.982 10.434 2.7218 0.9751 -0.9804 47740TIP3 OH2 8324 9.791 4.372 10.513 0.2990 -0.2072 -0.0600 47740TIP3 H1 8325 9.822 4.307 10.450 -1.1733 -1.2804 0.2787 47740TIP3 H2 8326 9.698 4.353 10.523 0.3057 0.5677 1.7254 47741TIP3 OH2 8327 0.687 1.490 11.471 -0.1118 0.5621 0.3993 47741TIP3 H1 8328 0.744 1.523 11.402 -0.6631 1.0440 0.1711 47741TIP3 H2 8329 0.748 1.455 11.537 0.4097 -0.9262 -0.8067 47742TIP3 OH2 8330 7.515 3.360 0.180 -0.1311 -0.2697 0.1108 47742TIP3 H1 8331 7.459 3.294 0.221 0.8492 -0.7073 0.7688 47742TIP3 H2 8332 7.490 3.442 0.223 1.0477 -0.7562 1.8017 47743TIP3 OH2 8333 3.527 4.051 0.903 0.2350 -0.7451 0.3389 47743TIP3 H1 8334 3.541 4.083 0.992 -1.5061 -0.9906 0.7512 47743TIP3 H2 8335 3.599 4.087 0.852 0.0236 1.3104 1.3874 47744TIP3 OH2 8336 2.130 2.085 4.783 -0.1251 -0.0971 -0.0558 47744TIP3 H1 8337 2.103 1.995 4.764 0.8101 -0.1189 -1.5170 47744TIP3 H2 8338 2.139 2.125 4.696 -0.6081 1.4311 0.5846 47745TIP3 OH2 8339 7.849 5.544 12.813 0.2162 0.2019 -0.1063 47745TIP3 H1 8340 7.850 5.489 12.892 -0.2617 2.2897 1.4620 47745TIP3 H2 8341 7.941 5.553 12.789 0.3151 -1.0469 -0.2418 47746TIP3 OH2 8342 11.282 8.838 9.043 -0.0059 0.1490 -0.5916 47746TIP3 H1 8343 11.286 8.756 9.092 2.6420 0.2593 -0.4570 47746TIP3 H2 8344 11.345 8.826 8.971 -0.4237 1.6592 -1.2511 47747TIP3 OH2 8345 6.881 0.406 3.628 -0.0137 0.8427 -0.1977 47747TIP3 H1 8346 6.822 0.358 3.571 1.3697 0.2519 -1.1855 47747TIP3 H2 8347 6.829 0.480 3.660 -1.7124 -0.4515 0.1520 47748TIP3 OH2 8348 11.197 1.998 3.641 0.1973 0.5542 0.2589 47748TIP3 H1 8349 11.188 2.039 3.555 0.4180 0.3770 0.1520 47748TIP3 H2 8350 11.126 2.037 3.693 -1.2342 -0.8426 -0.5651 47749TIP3 OH2 8351 4.479 9.516 12.071 -0.5879 -0.8429 -0.2143 47749TIP3 H1 8352 4.453 9.571 12.145 -1.6886 -1.1886 -0.3401 47749TIP3 H2 8353 4.533 9.447 12.111 -0.8241 -0.7882 0.2038 47750TIP3 OH2 8354 5.207 3.551 2.676 0.0400 0.2093 0.3252 47750TIP3 H1 8355 5.287 3.517 2.716 1.1571 0.1751 -1.7440 47750TIP3 H2 8356 5.136 3.513 2.726 1.2770 -2.4621 0.2180 47751TIP3 OH2 8357 7.201 1.715 10.722 -0.2310 0.0339 0.4982 47751TIP3 H1 8358 7.244 1.795 10.752 -0.5932 0.7744 -0.8710 47751TIP3 H2 8359 7.273 1.656 10.699 0.0683 0.5601 0.0457 47752TIP3 OH2 8360 4.556 3.758 1.968 -0.2768 -0.5231 0.0175 47752TIP3 H1 8361 4.506 3.811 2.029 0.1700 0.8324 -0.7427 47752TIP3 H2 8362 4.492 3.730 1.902 -0.0384 1.5887 -1.2098 47753TIP3 OH2 8363 4.797 0.688 11.978 -0.0841 -0.0097 0.4281 47753TIP3 H1 8364 4.758 0.775 11.966 0.4175 0.4723 2.0207 47753TIP3 H2 8365 4.880 0.705 12.022 1.7080 -1.0659 -2.2692 47754TIP3 OH2 8366 3.295 4.862 3.295 -0.6327 0.0492 0.3294 47754TIP3 H1 8367 3.331 4.950 3.304 2.1427 -0.9090 -0.4709 47754TIP3 H2 8368 3.290 4.828 3.385 1.8016 -0.2138 0.4268 47755TIP3 OH2 8369 10.273 1.498 3.125 -0.1891 -0.7312 -0.5079 47755TIP3 H1 8370 10.334 1.514 3.053 0.3911 -0.8728 -0.0462 47755TIP3 H2 8371 10.326 1.463 3.196 -0.6138 0.1981 0.2972 47756TIP3 OH2 8372 7.810 11.672 1.114 0.3719 -0.0919 0.4504 47756TIP3 H1 8373 7.801 11.746 1.173 -0.4589 1.1978 -1.2148 47756TIP3 H2 8374 7.798 11.709 1.027 -0.5705 -2.2496 -0.4106 47757TIP3 OH2 8375 11.368 11.491 0.069 -0.0138 -0.1965 -0.3622 47757TIP3 H1 8376 11.393 11.527 0.154 -0.3854 -1.2156 0.1931 47757TIP3 H2 8377 11.319 11.562 0.027 -0.9063 -0.1015 0.7866 47758TIP3 OH2 8378 8.691 4.108 0.735 0.6370 -0.2767 0.0490 47758TIP3 H1 8379 8.665 4.151 0.816 -0.2915 0.6840 -0.7181 47758TIP3 H2 8380 8.711 4.018 0.760 -1.0855 -0.3971 1.0989 47759TIP3 OH2 8381 12.106 6.467 12.937 -0.3557 -0.2624 -0.0822 47759TIP3 H1 8382 12.096 6.538 13.000 -1.6931 0.9215 -1.5109 47759TIP3 H2 8383 12.187 6.423 12.962 0.6704 1.9360 0.7197 47760TIP3 OH2 8384 3.163 6.074 0.631 -0.3590 0.0996 -0.0618 47760TIP3 H1 8385 3.223 6.148 0.623 1.8705 -1.4304 1.4010 47760TIP3 H2 8386 3.191 6.013 0.564 -0.8610 -0.2713 0.0608 47761TIP3 OH2 8387 3.687 11.472 9.698 0.3155 -0.4788 0.0603 47761TIP3 H1 8388 3.674 11.471 9.793 0.1041 -1.3621 0.0264 47761TIP3 H2 8389 3.765 11.417 9.684 0.9582 0.4651 -0.2005 47762TIP3 OH2 8390 3.653 3.040 1.185 -0.2795 -0.0591 0.1884 47762TIP3 H1 8391 3.668 3.118 1.133 -0.2593 0.1431 0.4930 47762TIP3 H2 8392 3.562 3.047 1.214 -0.3104 -0.2013 0.1260 47763TIP3 OH2 8393 5.749 3.239 1.052 0.2139 -0.3393 -0.8724 47763TIP3 H1 8394 5.823 3.266 0.997 0.4453 0.5165 -0.1736 47763TIP3 H2 8395 5.694 3.317 1.057 0.0956 -0.4661 -0.0612 47764TIP3 OH2 8396 10.639 10.011 14.175 -0.4350 -0.5440 -0.1949 47764TIP3 H1 8397 10.569 10.002 0.007 0.2652 -0.6519 0.5577 47764TIP3 H2 8398 10.642 10.105 14.157 -0.4924 -0.4831 0.0943 47765TIP3 OH2 8399 10.695 6.184 9.217 -0.2425 -0.2235 0.2925 47765TIP3 H1 8400 10.717 6.153 9.305 0.1098 0.6689 0.5310 47765TIP3 H2 8401 10.780 6.202 9.176 -0.4333 0.2244 0.0886 47766TIP3 OH2 8402 0.216 11.201 14.033 -0.2220 -0.0915 0.2342 47766TIP3 H1 8403 0.141 11.149 14.004 0.5122 -0.2322 -1.5045 47766TIP3 H2 8404 0.191 11.291 14.014 -0.2749 -0.0697 0.4072 47767TIP3 OH2 8405 7.261 3.366 12.574 0.7292 -0.1872 0.4109 47767TIP3 H1 8406 7.346 3.334 12.543 0.5003 -1.1383 0.7346 47767TIP3 H2 8407 7.246 3.446 12.524 2.7047 1.0825 1.6977 47768TIP3 OH2 8408 3.507 4.224 2.621 -0.3337 0.0483 -0.6486 47768TIP3 H1 8409 3.556 4.294 2.578 0.9914 1.2039 2.4602 47768TIP3 H2 8410 3.415 4.249 2.612 0.0387 1.4376 -0.8256 47769TIP3 OH2 8411 7.741 1.904 4.830 0.2429 0.1590 0.3667 47769TIP3 H1 8412 7.826 1.946 4.843 0.2180 0.8658 -1.4712 47769TIP3 H2 8413 7.758 1.810 4.837 0.7418 0.3502 2.1553 47770TIP3 OH2 8414 5.259 4.772 1.074 -0.5188 -0.1840 -0.2385 47770TIP3 H1 8415 5.293 4.859 1.056 -1.6682 0.0120 -1.6701 47770TIP3 H2 8416 5.321 4.712 1.032 -0.4878 0.0201 -0.4807 47771TIP3 OH2 8417 6.759 11.089 10.503 0.6860 0.2902 -0.3630 47771TIP3 H1 8418 6.676 11.048 10.479 0.5239 0.0962 0.5024 47771TIP3 H2 8419 6.819 11.015 10.516 0.3280 0.2844 1.4386 47772TIP3 OH2 8420 1.617 0.130 13.400 -0.1483 0.2574 0.4113 47772TIP3 H1 8421 1.621 0.067 13.327 0.0410 -0.6214 1.1679 47772TIP3 H2 8422 1.655 0.210 13.364 -0.8252 0.1013 -0.7151 47773TIP3 OH2 8423 3.912 10.107 4.190 -0.6951 0.6149 -0.1990 47773TIP3 H1 8424 3.995 10.139 4.226 -1.1966 0.4012 1.1796 47773TIP3 H2 8425 3.926 10.014 4.176 -0.4332 0.7347 -0.8055 47774TIP3 OH2 8426 1.951 6.041 1.080 -0.4368 0.0116 0.2341 47774TIP3 H1 8427 2.033 6.090 1.083 -0.8525 0.9024 -1.4265 47774TIP3 H2 8428 1.885 6.104 1.109 -0.8071 0.0387 -0.6278 47775TIP3 OH2 8429 5.931 10.291 3.269 -0.4091 0.0652 -0.4968 47775TIP3 H1 8430 5.960 10.251 3.351 -0.0295 -0.5914 -0.9527 47775TIP3 H2 8431 5.867 10.358 3.297 -0.3038 -0.1672 0.3279 47776TIP3 OH2 8432 3.138 11.791 11.941 1.2274 -0.1561 0.1175 47776TIP3 H1 8433 3.141 11.887 11.933 -0.6868 -0.1581 -1.3137 47776TIP3 H2 8434 3.092 11.762 11.862 1.0809 -2.2152 0.9033 47777TIP3 OH2 8435 9.233 3.889 2.949 0.0885 -0.3574 0.3718 47777TIP3 H1 8436 9.318 3.906 2.907 0.4385 0.8007 1.4833 47777TIP3 H2 8437 9.249 3.812 3.003 0.5085 -0.0235 0.7358 47778TIP3 OH2 8438 11.336 7.140 4.229 0.2771 -0.0417 -0.6806 47778TIP3 H1 8439 11.419 7.113 4.191 0.3609 0.3387 -0.7768 47778TIP3 H2 8440 11.352 7.230 4.260 0.7566 -0.9070 1.8493 47779TIP3 OH2 8441 11.746 7.326 10.155 -1.0616 0.5226 -0.0381 47779TIP3 H1 8442 11.720 7.418 10.156 3.9384 2.3714 -2.9000 47779TIP3 H2 8443 11.725 7.296 10.066 0.6604 0.1747 -0.3611 47780TIP3 OH2 8444 7.736 0.203 12.826 -0.2013 -0.5295 -0.2126 47780TIP3 H1 8445 7.826 0.234 12.828 -0.6463 0.8303 0.0142 47780TIP3 H2 8446 7.714 0.189 12.918 -0.1668 -1.0571 -0.2805 47781TIP3 OH2 8447 5.438 7.706 9.895 0.3437 0.0206 -0.1171 47781TIP3 H1 8448 5.383 7.762 9.841 -0.0652 -1.0775 -0.8785 47781TIP3 H2 8449 5.526 7.743 9.887 -0.3717 2.5461 2.1001 47782TIP3 OH2 8450 9.489 12.116 10.024 -0.2158 -0.0646 -0.0489 47782TIP3 H1 8451 9.563 12.097 10.082 -1.8032 -1.4307 1.6766 47782TIP3 H2 8452 9.459 12.203 10.052 0.1544 0.0738 -0.0808 47783TIP3 OH2 8453 10.615 0.025 0.231 0.4060 0.1859 0.2154 47783TIP3 H1 8454 10.655 0.020 0.145 0.9599 -1.0210 0.5075 47783TIP3 H2 8455 10.676 0.077 0.284 0.5033 0.1887 0.0994 47784TIP3 OH2 8456 6.219 11.713 1.422 -0.4017 0.1348 -0.0784 47784TIP3 H1 8457 6.212 11.648 1.491 0.1637 -0.5028 -0.5953 47784TIP3 H2 8458 6.215 11.662 1.341 -0.6559 0.8210 -0.5064 47785TIP3 OH2 8459 8.832 3.386 13.636 -0.8780 -0.3016 0.2041 47785TIP3 H1 8460 8.896 3.354 13.701 -0.8231 -2.1959 -0.6911 47785TIP3 H2 8461 8.810 3.474 13.665 1.8848 0.3078 0.7577 47786TIP3 OH2 8462 5.205 3.854 3.673 -0.0650 0.0240 0.1694 47786TIP3 H1 8463 5.147 3.879 3.744 -1.1768 2.3919 -1.4481 47786TIP3 H2 8464 5.227 3.936 3.629 1.2612 -1.2437 -1.7167 47787TIP3 OH2 8465 2.134 8.373 14.055 -0.3259 0.1993 0.4784 47787TIP3 H1 8466 2.225 8.346 14.069 0.1849 2.1216 1.1906 47787TIP3 H2 8467 2.101 8.313 13.989 1.9847 0.4459 -1.0180 47788TIP3 OH2 8468 0.683 10.161 4.624 -0.1003 0.3686 -0.3065 47788TIP3 H1 8469 0.689 10.089 4.561 -1.8856 0.2491 -0.3756 47788TIP3 H2 8470 0.741 10.229 4.588 -0.5683 0.0501 -1.7220 47789TIP3 OH2 8471 3.623 7.569 12.305 0.1670 -0.6534 0.2307 47789TIP3 H1 8472 3.543 7.580 12.355 -0.2200 0.9343 -0.6753 47789TIP3 H2 8473 3.693 7.590 12.368 -0.2023 -0.6256 0.6389 47790TIP3 OH2 8474 2.130 3.275 2.033 -0.1076 0.1907 -0.1429 47790TIP3 H1 8475 2.077 3.256 1.955 -0.7817 1.0624 0.0924 47790TIP3 H2 8476 2.083 3.345 2.077 0.3956 -0.1429 0.9383 47791TIP3 OH2 8477 3.025 3.055 2.294 -0.4132 0.0780 -0.3866 47791TIP3 H1 8478 3.097 3.060 2.356 -0.7724 2.4270 -0.0670 47791TIP3 H2 8479 3.068 3.042 2.209 0.2471 -0.2610 -0.0118 47792TIP3 OH2 8480 6.248 1.985 12.316 0.1261 -0.1743 -0.1945 47792TIP3 H1 8481 6.319 1.950 12.371 0.8145 2.5761 0.8502 47792TIP3 H2 8482 6.265 1.949 12.229 2.8951 0.3957 0.0069 47793TIP3 OH2 8483 3.978 2.843 4.292 0.4852 0.6545 0.6676 47793TIP3 H1 8484 3.975 2.933 4.258 0.4060 0.3772 -0.0979 47793TIP3 H2 8485 3.906 2.838 4.354 1.5663 1.6202 2.0513 47794TIP3 OH2 8486 8.703 8.109 13.035 0.5532 0.0976 -0.1978 47794TIP3 H1 8487 8.643 8.035 13.029 0.6425 0.1242 -1.6563 47794TIP3 H2 8488 8.782 8.072 13.075 0.0447 -0.2224 0.5427 47795TIP3 OH2 8489 1.850 4.599 9.751 0.2119 -0.3283 -0.0902 47795TIP3 H1 8490 1.790 4.577 9.680 0.0896 0.1575 -0.1410 47795TIP3 H2 8491 1.795 4.608 9.828 0.0059 1.4458 -0.3941 47796TIP3 OH2 8492 7.539 7.374 13.704 -0.0698 -0.1109 -0.1315 47796TIP3 H1 8493 7.472 7.400 13.768 0.5554 2.6865 -0.4797 47796TIP3 H2 8494 7.489 7.337 13.631 -1.0471 -0.2887 0.6045 47797TIP3 OH2 8495 5.120 6.079 2.954 0.1924 0.3162 -0.0683 47797TIP3 H1 8496 5.148 6.097 3.043 0.8203 0.9543 -0.3893 47797TIP3 H2 8497 5.201 6.071 2.904 0.1126 -4.4391 0.1656 47798TIP3 OH2 8498 1.125 6.443 1.797 0.1786 -0.3947 0.1619 47798TIP3 H1 8499 1.073 6.524 1.795 1.0808 0.2614 -3.2002 47798TIP3 H2 8500 1.060 6.373 1.798 -0.6564 0.3654 0.6534 47799TIP3 OH2 8501 11.377 6.171 12.308 -0.0552 -0.4038 -0.3614 47799TIP3 H1 8502 11.352 6.148 12.397 -1.0664 -0.5651 -0.6680 47799TIP3 H2 8503 11.316 6.122 12.253 1.3599 -1.2877 -1.1922 47800TIP3 OH2 8504 5.416 6.346 10.594 0.2139 0.2670 0.3594 47800TIP3 H1 8505 5.359 6.271 10.611 0.7042 -0.5326 -1.2802 47800TIP3 H2 8506 5.370 6.420 10.634 -2.3126 -0.2453 -1.3145 47801TIP3 OH2 8507 2.135 5.002 9.834 -0.3113 0.6273 -0.4504 47801TIP3 H1 8508 2.065 5.014 9.898 -0.1864 1.8412 -0.5255 47801TIP3 H2 8509 2.197 4.942 9.877 -0.1431 1.5599 0.6427 47802TIP3 OH2 8510 10.812 6.787 9.910 0.1046 0.1451 -0.3462 47802TIP3 H1 8511 10.875 6.741 9.854 0.6231 0.7369 -0.2658 47802TIP3 H2 8512 10.836 6.880 9.901 -0.2713 0.3088 0.2946 47803TIP3 OH2 8513 11.402 8.422 1.764 -0.0120 -0.6664 -0.0259 47803TIP3 H1 8514 11.394 8.421 1.859 0.9322 -2.5595 0.0859 47803TIP3 H2 8515 11.353 8.499 1.736 -0.5395 -0.2344 1.9648 47804TIP3 OH2 8516 0.629 10.074 12.916 0.2868 -0.4398 0.1560 47804TIP3 H1 8517 0.681 9.999 12.945 -0.5219 -1.1500 -0.1578 47804TIP3 H2 8518 0.668 10.149 12.960 1.0963 -1.0522 0.5139 47805TIP3 OH2 8519 2.150 7.756 11.972 -0.0216 0.1400 0.3872 47805TIP3 H1 8520 2.226 7.804 12.007 1.1408 0.5189 -2.3733 47805TIP3 H2 8521 2.086 7.759 12.042 1.6909 1.7963 2.0182 47806TIP3 OH2 8522 4.337 5.884 3.259 0.1248 0.2138 0.9457 47806TIP3 H1 8523 4.329 5.956 3.196 1.7752 -0.9523 -0.6840 47806TIP3 H2 8524 4.430 5.880 3.280 -0.4498 1.2342 4.4291 47807TIP3 OH2 8525 6.751 2.465 3.698 -0.7583 0.1609 0.6986 47807TIP3 H1 8526 6.784 2.430 3.781 0.4463 0.4896 0.3721 47807TIP3 H2 8527 6.814 2.438 3.633 -1.5867 0.0925 -0.0947 47808TIP3 OH2 8528 3.349 6.561 12.804 0.0613 0.3569 -0.0507 47808TIP3 H1 8529 3.390 6.556 12.718 -0.9133 -3.1010 -0.4734 47808TIP3 H2 8530 3.290 6.636 12.798 -0.8688 -0.4662 -2.8600 47809TIP3 OH2 8531 3.139 1.019 0.033 -1.1934 0.0582 0.2357 47809TIP3 H1 8532 3.223 1.051 0.068 0.3518 -0.8965 -2.3293 47809TIP3 H2 8533 3.157 0.930 0.004 -4.0289 -1.4226 2.4488 47810TIP3 OH2 8534 0.692 6.360 11.390 0.4096 -0.5949 0.1060 47810TIP3 H1 8535 0.752 6.360 11.315 0.9154 -1.9223 0.4797 47810TIP3 H2 8536 0.605 6.347 11.351 0.1245 2.5972 -0.5519 47811TIP3 OH2 8537 7.127 0.466 0.109 -1.0873 -0.1184 0.3436 47811TIP3 H1 8538 7.154 0.482 0.200 -0.0433 2.5268 -0.3427 47811TIP3 H2 8539 7.209 0.472 0.059 -1.8571 0.0122 -0.9296 47812TIP3 OH2 8540 1.696 10.869 12.651 0.0098 -0.3761 -0.8189 47812TIP3 H1 8541 1.659 10.922 12.722 0.3053 -1.2689 0.0292 47812TIP3 H2 8542 1.630 10.801 12.635 0.4147 -0.8271 -0.6268 47813TIP3 OH2 8543 0.921 8.980 11.445 -0.0383 -0.3507 -0.3495 47813TIP3 H1 8544 0.924 9.047 11.376 -1.5506 -0.4340 -0.5355 47813TIP3 H2 8545 0.905 8.898 11.398 -1.6355 -0.3360 0.0804 47814TIP3 OH2 8546 5.043 7.283 0.210 0.0864 -0.1446 -0.3844 47814TIP3 H1 8547 5.026 7.339 0.285 1.9521 -0.8063 0.6123 47814TIP3 H2 8548 5.073 7.342 0.141 1.3170 0.2168 0.4190 47815TIP3 OH2 8549 0.858 11.265 12.045 -0.0324 -0.0264 -0.4220 47815TIP3 H1 8550 0.851 11.214 11.964 -1.5718 -0.1998 -0.2221 47815TIP3 H2 8551 0.924 11.221 12.097 0.6662 -0.1659 -1.4071 47816TIP3 OH2 8552 8.572 8.520 9.227 -0.5526 -0.2490 0.2607 47816TIP3 H1 8553 8.634 8.560 9.166 0.8516 -0.5147 1.4550 47816TIP3 H2 8554 8.522 8.458 9.173 0.5571 -0.3744 -0.6602 47817TIP3 OH2 8555 9.161 2.134 12.018 0.0184 -0.2114 -0.7517 47817TIP3 H1 8556 9.156 2.221 11.976 1.5969 0.6134 0.6450 47817TIP3 H2 8557 9.253 2.109 12.008 0.6080 0.2538 2.5287 47818TIP3 OH2 8558 2.126 6.651 11.222 -0.6806 0.5617 -0.8766 47818TIP3 H1 8559 2.161 6.735 11.254 0.0464 -0.4352 1.0928 47818TIP3 H2 8560 2.041 6.643 11.265 0.1902 -0.6681 0.7426 47819TIP3 OH2 8561 0.906 1.003 0.414 -0.0811 -0.4670 -0.1837 47819TIP3 H1 8562 0.814 0.990 0.393 -0.5917 0.2672 1.4309 47819TIP3 H2 8563 0.907 1.022 0.508 1.5566 1.0340 -0.4400 47820TIP3 OH2 8564 11.233 10.740 3.901 0.2733 -0.1634 -0.1556 47820TIP3 H1 8565 11.176 10.696 3.838 -1.8779 -0.1112 1.6094 47820TIP3 H2 8566 11.270 10.669 3.954 0.1741 -0.0756 0.0308 47821TIP3 OH2 8567 0.040 0.058 2.102 0.7601 1.0375 -0.2541 47821TIP3 H1 8568 0.077 0.122 2.041 -1.3486 3.0471 0.4624 47821TIP3 H2 8569 12.223 0.025 2.058 1.4989 -0.7443 -0.3614 47822TIP3 OH2 8570 8.631 1.560 0.183 -0.2339 -0.5597 -0.4506 47822TIP3 H1 8571 8.559 1.557 0.120 -0.2710 -2.4794 -0.3701 47822TIP3 H2 8572 8.641 1.469 0.212 0.5352 0.0899 1.4606 47823TIP3 OH2 8573 0.121 2.716 0.227 0.4919 -0.4320 0.3108 47823TIP3 H1 8574 0.157 2.643 0.278 -2.0267 -1.0103 1.3971 47823TIP3 H2 8575 0.145 2.794 0.277 1.4114 -0.6585 0.2451 47824TIP3 OH2 8576 6.575 9.311 4.220 -0.0101 0.2327 0.3895 47824TIP3 H1 8577 6.631 9.385 4.243 1.9853 -1.2304 0.5304 47824TIP3 H2 8578 6.633 9.235 4.224 -1.5462 -1.1447 -1.4554 47825TIP3 OH2 8579 4.848 4.102 14.022 -0.0097 -0.0322 0.2936 47825TIP3 H1 8580 4.881 4.020 13.986 -0.2220 -0.8574 1.8940 47825TIP3 H2 8581 4.827 4.082 14.113 -1.0475 1.5339 0.4452 47826TIP3 OH2 8582 2.477 3.036 12.209 0.2878 -0.0088 -0.6500 47826TIP3 H1 8583 2.451 2.946 12.187 1.2013 -0.3506 -0.3913 47826TIP3 H2 8584 2.479 3.081 12.124 -1.9770 0.2981 -0.6045 47827TIP3 OH2 8585 5.929 11.752 1.212 -0.1543 0.3540 -0.4705 47827TIP3 H1 8586 5.907 11.674 1.264 0.5335 1.2428 1.2365 47827TIP3 H2 8587 5.858 11.759 1.149 -0.8446 -0.9931 0.1025 47828TIP3 OH2 8588 7.797 1.149 11.264 -0.0366 0.5837 -0.6037 47828TIP3 H1 8589 7.728 1.083 11.257 -0.4217 0.9823 -0.6550 47828TIP3 H2 8590 7.755 1.223 11.308 0.4494 0.7104 -0.3443 47829TIP3 OH2 8591 12.250 8.460 4.235 -0.5426 0.8142 0.0264 47829TIP3 H1 8592 0.059 8.525 4.224 0.4243 -0.1780 0.1837 47829TIP3 H2 8593 12.235 8.457 4.329 -0.9550 1.1686 -0.0223 47830TIP3 OH2 8594 9.494 10.411 13.244 0.5941 -0.3508 -0.0682 47830TIP3 H1 8595 9.518 10.318 13.251 -2.5946 -1.2599 0.5971 47830TIP3 H2 8596 9.476 10.424 13.151 0.2632 -0.6345 -0.0462 47831TIP3 OH2 8597 5.609 3.150 1.261 0.3674 0.6345 -0.2407 47831TIP3 H1 8598 5.684 3.163 1.203 1.1475 1.1012 0.8430 47831TIP3 H2 8599 5.572 3.066 1.234 -0.0227 1.3849 -2.2030 47832TIP3 OH2 8600 10.284 2.119 11.266 0.4855 0.3520 -0.4077 47832TIP3 H1 8601 10.192 2.143 11.253 0.2291 -0.0875 0.5486 47832TIP3 H2 8602 10.332 2.201 11.253 0.0063 0.4958 -1.3480 47833TIP3 OH2 8603 1.754 11.209 4.915 0.1635 -1.1265 0.2639 47833TIP3 H1 8604 1.840 11.251 4.911 0.1386 -1.0994 -0.0076 47833TIP3 H2 8605 1.731 11.208 5.008 1.3597 -2.9233 0.5985 47834TIP3 OH2 8606 5.947 3.684 10.003 -0.4166 0.1984 0.5911 47834TIP3 H1 8607 6.025 3.662 9.952 0.8047 -0.7046 2.7013 47834TIP3 H2 8608 5.973 3.759 10.056 -1.2871 0.4343 0.7038 47835TIP3 OH2 8609 10.822 11.322 3.210 0.4767 0.2780 0.0359 47835TIP3 H1 8610 10.851 11.289 3.295 0.3513 1.7625 0.6937 47835TIP3 H2 8611 10.727 11.309 3.211 0.3834 0.9186 0.4370 47836TIP3 OH2 8612 2.424 1.458 5.031 0.5625 -0.0632 -0.0286 47836TIP3 H1 8613 2.509 1.463 4.988 1.5672 -1.8512 1.5703 47836TIP3 H2 8614 2.397 1.367 5.021 -0.8907 0.3391 0.0048 47837TIP3 OH2 8615 9.462 5.427 0.521 0.1009 -0.8296 -0.2379 47837TIP3 H1 8616 9.477 5.443 0.428 2.2745 -1.3333 -0.0334 47837TIP3 H2 8617 9.373 5.458 0.537 0.4125 1.2417 -2.0428 47838TIP3 OH2 8618 2.806 11.185 12.937 -0.2232 -0.0430 -0.1892 47838TIP3 H1 8619 2.851 11.269 12.928 0.4720 -0.6327 -3.1036 47838TIP3 H2 8620 2.875 11.119 12.927 -0.8082 -1.0308 1.7328 47839TIP3 OH2 8621 9.754 8.927 4.065 -0.1027 -0.1162 0.2957 47839TIP3 H1 8622 9.711 8.843 4.059 0.2931 -0.2629 -0.7421 47839TIP3 H2 8623 9.705 8.975 4.132 0.2489 -1.4949 1.6004 47840TIP3 OH2 8624 6.052 9.621 2.502 -0.0080 -0.3161 0.0964 47840TIP3 H1 8625 6.136 9.587 2.473 0.0178 0.2921 -0.5858 47840TIP3 H2 8626 6.045 9.594 2.593 0.4803 -1.2136 -0.1183 47841TIP3 OH2 8627 3.381 3.109 4.273 -0.0198 0.0087 0.3160 47841TIP3 H1 8628 3.370 3.044 4.204 1.2082 0.6567 -0.5416 47841TIP3 H2 8629 3.315 3.087 4.339 -0.4025 -1.3691 -0.4977 47842TIP3 OH2 8630 5.734 8.175 9.377 -0.3927 -0.2769 0.0434 47842TIP3 H1 8631 5.721 8.251 9.434 -1.4895 -0.3300 -0.1309 47842TIP3 H2 8632 5.647 8.137 9.366 -0.0911 -0.6849 -1.0960 47843TIP3 OH2 8633 0.720 9.669 10.929 0.0894 -0.0743 0.6262 47843TIP3 H1 8634 0.643 9.619 10.901 -0.4582 0.4539 1.1502 47843TIP3 H2 8635 0.710 9.677 11.024 0.3571 0.7150 0.5953 47844TIP3 OH2 8636 3.934 0.344 3.446 -0.4087 -0.5224 -0.6791 47844TIP3 H1 8637 3.924 0.437 3.426 -0.6441 -0.6173 -1.0085 47844TIP3 H2 8638 4.016 0.319 3.405 1.5922 0.3643 2.4044 47845TIP3 OH2 8639 10.085 10.300 9.790 -0.6657 0.3313 -0.0045 47845TIP3 H1 8640 9.998 10.300 9.749 -0.1533 1.8821 -1.1955 47845TIP3 H2 8641 10.141 10.254 9.727 -0.9987 -2.9175 1.8539 47846TIP3 OH2 8642 8.694 2.623 11.263 0.1062 -0.1929 0.6065 47846TIP3 H1 8643 8.607 2.614 11.303 0.1391 1.4587 1.1137 47846TIP3 H2 8644 8.676 2.653 11.174 0.0830 -2.7227 -0.3208 47847TIP3 OH2 8645 8.929 2.374 0.653 0.0167 0.6631 -0.2353 47847TIP3 H1 8646 8.981 2.355 0.575 1.5054 2.0605 0.3595 47847TIP3 H2 8647 8.918 2.469 0.652 -1.5160 0.5154 0.3181 47848TIP3 OH2 8648 0.378 6.712 3.766 0.1751 0.1489 0.1118 47848TIP3 H1 8649 0.422 6.796 3.773 1.9297 -0.8131 1.9891 47848TIP3 H2 8650 0.328 6.705 3.847 -0.6682 -0.2569 -0.4321 47849TIP3 OH2 8651 5.332 2.156 2.195 -0.3799 0.2377 0.2484 47849TIP3 H1 8652 5.338 2.124 2.105 -0.1183 1.1280 -0.0661 47849TIP3 H2 8653 5.398 2.106 2.243 -1.1120 -0.8547 0.1461 47850TIP3 OH2 8654 1.361 10.767 13.420 0.0508 -0.0899 -0.1343 47850TIP3 H1 8655 1.328 10.780 13.509 0.4346 -2.3658 0.4134 47850TIP3 H2 8656 1.445 10.724 13.432 -1.1134 -3.0518 -1.5034 47851TIP3 OH2 8657 2.717 5.336 0.161 -0.4267 -0.2144 -0.5916 47851TIP3 H1 8658 2.795 5.317 0.110 -0.5030 -0.7914 -0.4982 47851TIP3 H2 8659 2.731 5.425 0.194 -0.8894 0.6048 -2.5207 47852TIP3 OH2 8660 9.535 10.673 9.977 -0.1957 -0.1922 -0.0600 47852TIP3 H1 8661 9.630 10.682 9.982 -0.3298 1.4447 0.0643 47852TIP3 H2 8662 9.505 10.676 10.068 -0.3041 -2.0165 0.0051 47853TIP3 OH2 8663 10.454 10.429 0.826 0.5173 0.2108 0.1984 47853TIP3 H1 8664 10.411 10.367 0.885 2.1532 -0.8572 0.3553 47853TIP3 H2 8665 10.544 10.434 0.859 0.5944 2.2310 -0.1853 47854TIP3 OH2 8666 1.015 3.799 5.524 -0.0629 -0.6474 -0.4749 47854TIP3 H1 8667 1.061 3.762 5.600 -0.9930 -1.3883 -0.2396 47854TIP3 H2 8668 0.984 3.722 5.476 -1.0039 -0.1717 -0.6429 47855TIP3 OH2 8669 5.824 9.286 14.107 -0.0343 0.5303 0.2012 47855TIP3 H1 8670 5.774 9.287 14.026 -1.6394 0.5258 1.1508 47855TIP3 H2 8671 5.832 9.379 14.131 0.2799 0.5206 0.1414 47856TIP3 OH2 8672 6.875 7.919 11.404 0.5919 0.7042 0.5855 47856TIP3 H1 8673 6.807 7.965 11.452 1.0500 0.8146 1.1379 47856TIP3 H2 8674 6.883 7.967 11.322 -0.5572 0.2031 0.1505 47857TIP3 OH2 8675 7.367 1.012 13.182 -0.2057 0.3209 0.4955 47857TIP3 H1 8676 7.275 1.022 13.206 -0.5628 -0.5031 -0.4517 47857TIP3 H2 8677 7.377 1.066 13.104 0.6044 1.8949 1.6319 47858TIP3 OH2 8678 8.099 10.783 4.853 -0.7007 -0.6782 -0.1995 47858TIP3 H1 8679 8.101 10.828 4.768 -0.1410 0.6348 0.4637 47858TIP3 H2 8680 8.161 10.833 4.907 -0.8723 -1.6288 0.9092 47859TIP3 OH2 8681 4.188 3.099 4.734 0.5480 0.3921 0.2212 47859TIP3 H1 8682 4.147 3.166 4.679 -0.7166 -0.0134 0.6210 47859TIP3 H2 8683 4.216 3.146 4.813 -0.1965 0.4859 0.4357 47860TIP3 OH2 8684 8.943 6.316 4.689 0.3796 0.2590 0.4857 47860TIP3 H1 8685 8.891 6.359 4.757 0.5725 0.4320 0.5248 47860TIP3 H2 8686 8.886 6.247 4.655 0.2728 0.1914 0.8011 47861TIP3 OH2 8687 10.144 6.221 11.221 -0.1971 0.2570 0.0452 47861TIP3 H1 8688 10.093 6.276 11.281 -0.7276 0.8425 -0.9075 47861TIP3 H2 8689 10.233 6.257 11.226 -0.1606 0.0802 0.7335 47862TIP3 OH2 8690 2.776 1.990 10.500 0.2933 -0.7830 -0.6070 47862TIP3 H1 8691 2.716 2.051 10.456 0.0383 -1.1346 -0.7530 47862TIP3 H2 8692 2.722 1.948 10.567 0.0620 -1.9456 -1.4996 47863TIP3 OH2 8693 9.486 4.928 12.600 0.3872 0.3694 -0.3392 47863TIP3 H1 8694 9.549 4.998 12.587 0.8763 0.4163 1.8741 47863TIP3 H2 8695 9.469 4.894 12.512 0.2244 3.1325 -1.4693 47864TIP3 OH2 8696 4.078 10.051 3.552 -0.0536 0.4282 -0.7676 47864TIP3 H1 8697 4.173 10.042 3.541 -0.0472 0.5004 -0.7754 47864TIP3 H2 8698 4.062 10.029 3.643 0.0093 0.7183 -0.6863 47865TIP3 OH2 8699 3.749 1.755 0.126 -0.3252 -0.2134 0.0931 47865TIP3 H1 8700 3.685 1.686 0.106 -0.8176 -0.0042 0.9016 47865TIP3 H2 8701 3.828 1.707 0.154 -0.3525 -0.4604 -0.2477 47866TIP3 OH2 8702 7.583 8.359 2.547 -0.0254 -0.3408 -0.4192 47866TIP3 H1 8703 7.503 8.406 2.522 -0.7595 -0.9045 0.8134 47866TIP3 H2 8704 7.596 8.379 2.639 1.2746 -0.2635 -0.5939 47867TIP3 OH2 8705 1.188 5.526 1.452 -0.4207 0.0047 -0.1069 47867TIP3 H1 8706 1.176 5.543 1.358 1.0272 0.0287 -0.3112 47867TIP3 H2 8707 1.264 5.468 1.456 -0.3819 0.1148 1.0619 47868TIP3 OH2 8708 3.485 8.457 0.786 0.2806 -0.5815 0.2482 47868TIP3 H1 8709 3.415 8.400 0.819 0.0465 -1.0080 -0.9539 47868TIP3 H2 8710 3.452 8.545 0.800 0.3441 -0.7384 1.4735 47869TIP3 OH2 8711 10.285 7.294 13.286 0.1670 -0.5755 0.1440 47869TIP3 H1 8712 10.250 7.343 13.212 -1.3560 -2.6173 -0.5659 47869TIP3 H2 8713 10.377 7.279 13.263 -0.0474 -0.3755 -0.8858 47870TIP3 OH2 8714 9.375 1.559 1.616 -0.0842 0.0263 -0.1374 47870TIP3 H1 8715 9.352 1.637 1.564 0.1326 0.4601 0.4017 47870TIP3 H2 8716 9.292 1.533 1.657 0.0306 0.5841 0.4754 47871TIP3 OH2 8717 7.385 8.456 10.366 -0.1831 0.1257 -0.2278 47871TIP3 H1 8718 7.378 8.435 10.459 -1.5800 2.3548 0.2470 47871TIP3 H2 8719 7.325 8.529 10.353 -0.4228 -0.4510 -3.0224 47872TIP3 OH2 8720 5.886 7.877 2.985 0.4456 0.3104 -0.8635 47872TIP3 H1 8721 5.935 7.847 2.908 -1.2523 -0.0294 -1.8726 47872TIP3 H2 8722 5.939 7.948 3.021 1.5274 0.1541 -2.0552 47873TIP3 OH2 8723 11.441 2.875 1.242 -0.2288 0.4774 0.5611 47873TIP3 H1 8724 11.383 2.814 1.287 1.2611 -0.6773 1.0093 47873TIP3 H2 8725 11.498 2.911 1.310 0.1228 0.9564 0.0339 47874TIP3 OH2 8726 0.397 1.299 3.952 -0.0459 0.0722 -0.1006 47874TIP3 H1 8727 0.434 1.225 3.903 0.4456 0.7138 -0.7193 47874TIP3 H2 8728 0.340 1.343 3.889 -0.2952 0.2541 0.2488 47875TIP3 OH2 8729 3.372 0.864 11.764 0.2150 -0.4320 0.3184 47875TIP3 H1 8730 3.388 0.779 11.804 0.2674 -0.0886 1.0412 47875TIP3 H2 8731 3.334 0.844 11.679 1.0659 -1.1926 0.1035 47876TIP3 OH2 8732 10.218 7.801 10.463 0.0797 0.0569 0.2254 47876TIP3 H1 8733 10.253 7.848 10.539 -0.5226 -0.2971 0.7314 47876TIP3 H2 8734 10.162 7.864 10.419 0.6314 0.3433 -0.0719 47877TIP3 OH2 8735 11.135 7.291 11.596 -0.2553 -0.2767 0.2578 47877TIP3 H1 8736 11.081 7.356 11.640 -0.9349 -0.4379 -0.3084 47877TIP3 H2 8737 11.160 7.230 11.665 0.1698 0.4340 0.7426 47878TIP3 OH2 8738 12.082 5.591 5.069 0.3870 0.3181 -0.2196 47878TIP3 H1 8739 12.152 5.575 5.132 -0.5175 0.0475 0.7643 47878TIP3 H2 8740 12.070 5.686 5.071 -1.3724 0.1597 2.0816 47879TIP3 OH2 8741 6.859 8.025 11.148 0.1405 -0.3416 0.1311 47879TIP3 H1 8742 6.868 7.969 11.071 1.3642 -0.7566 0.5467 47879TIP3 H2 8743 6.909 8.103 11.127 -0.3438 -0.0287 0.1280 47880TIP3 OH2 8744 2.180 0.737 3.024 0.7187 0.4287 -0.8207 47880TIP3 H1 8745 2.246 0.672 3.049 -0.5443 -0.4387 0.4844 47880TIP3 H2 8746 2.210 0.772 2.940 1.3977 -1.9355 -1.6342 47881TIP3 OH2 8747 4.672 0.920 1.828 0.5016 0.1970 0.0704 47881TIP3 H1 8748 4.761 0.946 1.851 -0.0059 1.3871 0.7506 47881TIP3 H2 8749 4.629 1.001 1.802 -0.4543 -0.3319 -0.0435 47882TIP3 OH2 8750 5.964 10.277 4.131 -0.1021 -0.3829 0.2404 47882TIP3 H1 8751 5.965 10.199 4.188 -1.0237 -1.3711 -1.0235 47882TIP3 H2 8752 5.871 10.294 4.117 0.0825 -0.5672 -1.4596 47883TIP3 OH2 8753 2.201 10.031 2.882 -0.5774 0.1854 0.0564 47883TIP3 H1 8754 2.194 10.121 2.914 0.6568 0.3055 0.0443 47883TIP3 H2 8755 2.280 9.997 2.923 -2.5994 -1.9374 2.4443 47884TIP3 OH2 8756 6.107 5.211 2.192 0.5732 -0.1612 -0.1100 47884TIP3 H1 8757 6.098 5.116 2.194 0.2569 -0.1238 0.5495 47884TIP3 H2 8758 6.075 5.240 2.278 1.7965 0.4397 0.1651 47885TIP3 OH2 8759 2.201 5.888 10.639 -0.2601 -0.6858 0.1118 47885TIP3 H1 8760 2.167 5.861 10.554 -1.4019 -0.8024 0.5760 47885TIP3 H2 8761 2.265 5.956 10.619 0.5721 -1.7290 -0.9061 47886TIP3 OH2 8762 1.426 10.350 14.088 0.3949 -0.2974 0.2912 47886TIP3 H1 8763 1.344 10.385 14.053 -0.4942 -0.6205 1.9081 47886TIP3 H2 8764 1.492 10.414 14.064 0.1905 -1.2438 -3.2712 47887TIP3 OH2 8765 7.396 4.112 3.938 -0.1451 -0.0689 0.4748 47887TIP3 H1 8766 7.424 4.087 4.027 0.0522 -0.6551 0.2555 47887TIP3 H2 8767 7.433 4.198 3.924 -0.3586 0.1204 1.0478 47888TIP3 OH2 8768 10.962 1.173 10.537 0.0624 -0.1005 0.6751 47888TIP3 H1 8769 11.020 1.106 10.572 0.4893 -0.5519 -0.8315 47888TIP3 H2 8770 10.875 1.150 10.569 0.7198 0.9558 3.5177 47889TIP3 OH2 8771 9.567 7.252 13.528 -0.9296 0.2215 0.5918 47889TIP3 H1 8772 9.531 7.183 13.585 0.5273 0.3405 1.7010 47889TIP3 H2 8773 9.516 7.330 13.549 -0.4937 0.2334 1.6867 47890TIP3 OH2 8774 3.414 8.543 10.714 0.5235 0.3444 0.2579 47890TIP3 H1 8775 3.418 8.469 10.776 -0.6398 1.3322 1.5693 47890TIP3 H2 8776 3.473 8.517 10.643 1.0974 -1.3036 1.2656 47891TIP3 OH2 8777 1.598 3.091 0.409 -0.0853 -0.3500 0.0286 47891TIP3 H1 8778 1.512 3.129 0.429 0.2655 0.6938 -0.4223 47891TIP3 H2 8779 1.581 3.031 0.337 -0.7871 -1.7240 1.2753 47892TIP3 OH2 8780 9.273 1.315 2.801 0.2439 0.5641 -0.5772 47892TIP3 H1 8781 9.343 1.251 2.785 -0.2638 0.5366 -3.2302 47892TIP3 H2 8782 9.309 1.398 2.770 -0.0284 1.0761 0.4334 47893TIP3 OH2 8783 9.926 5.073 3.157 -0.3408 -0.1970 0.5738 47893TIP3 H1 8784 9.968 5.152 3.190 -0.6990 0.5980 -0.7978 47893TIP3 H2 8785 9.887 5.032 3.235 -0.3612 1.0994 1.2665 47894TIP3 OH2 8786 5.607 8.605 9.265 0.1108 0.1912 -0.2859 47894TIP3 H1 8787 5.647 8.546 9.328 0.8067 -0.9505 -1.7461 47894TIP3 H2 8788 5.616 8.561 9.180 -2.6287 0.7113 -0.9625 47895TIP3 OH2 8789 9.042 9.716 4.783 -0.0833 0.4041 -0.2981 47895TIP3 H1 8790 8.982 9.749 4.850 -0.2808 -0.7711 0.1339 47895TIP3 H2 8791 8.993 9.721 4.701 -0.7311 -0.3950 0.0269 47896TIP3 OH2 8792 0.903 11.067 1.013 -0.4489 0.1435 -0.2620 47896TIP3 H1 8793 0.927 11.033 0.927 -0.9878 1.6559 -1.0543 47896TIP3 H2 8794 0.807 11.071 1.011 -0.4771 -0.0388 0.5051 47897TIP3 OH2 8795 1.437 2.287 11.300 0.6328 0.2905 0.2596 47897TIP3 H1 8796 1.383 2.227 11.352 1.8495 -1.8958 -0.8562 47897TIP3 H2 8797 1.374 2.334 11.245 -0.4314 0.6726 1.7483 47898TIP3 OH2 8798 0.310 6.986 3.354 0.4290 -0.3505 0.1307 47898TIP3 H1 8799 0.317 6.896 3.322 0.5684 0.4883 -2.3872 47898TIP3 H2 8800 0.388 7.030 3.320 -0.7469 1.2416 -0.6315 47899TIP3 OH2 8801 10.927 0.837 3.672 0.5124 0.6047 -0.1501 47899TIP3 H1 8802 10.913 0.874 3.759 -2.0588 -0.8990 0.1847 47899TIP3 H2 8803 10.849 0.783 3.656 -0.4461 2.7393 -4.3797 47900TIP3 OH2 8804 6.611 3.282 1.720 -0.0099 -0.3975 0.2269 47900TIP3 H1 8805 6.542 3.275 1.654 -1.2943 1.3637 1.2940 47900TIP3 H2 8806 6.687 3.241 1.679 -1.5102 -1.8807 -1.2172 47901TIP3 OH2 8807 5.111 7.835 12.013 -0.0409 -0.3619 -1.0186 47901TIP3 H1 8808 5.157 7.858 11.932 1.5870 -0.0369 -0.0565 47901TIP3 H2 8809 5.162 7.762 12.049 -1.5357 -1.4040 -0.9321 47902TIP3 OH2 8810 5.008 6.606 11.540 0.1889 -0.4205 -0.7612 47902TIP3 H1 8811 4.982 6.589 11.450 0.8591 0.9672 -1.2433 47902TIP3 H2 8812 4.995 6.700 11.552 0.1023 -0.5884 0.5903 47903TIP3 OH2 8813 11.700 7.252 4.332 0.0234 -0.0926 -0.8406 47903TIP3 H1 8814 11.746 7.275 4.252 0.8909 2.8967 0.3850 47903TIP3 H2 8815 11.657 7.333 4.361 -0.3245 -1.0499 1.6738 47904TIP3 OH2 8816 12.194 9.632 0.784 -0.1568 -0.8012 0.2607 47904TIP3 H1 8817 0.008 9.582 0.814 0.8646 -0.5491 -1.7707 47904TIP3 H2 8818 12.126 9.566 0.770 -0.3282 -1.0415 1.9885 47905TIP3 OH2 8819 0.821 9.519 9.264 -0.5024 -0.2737 -0.4124 47905TIP3 H1 8820 0.899 9.518 9.318 -1.2427 0.7539 0.7171 47905TIP3 H2 8821 0.839 9.583 9.195 -0.3119 -0.1164 -0.2137 47906TIP3 OH2 8822 3.582 1.127 0.618 -0.1494 -0.7602 -0.5863 47906TIP3 H1 8823 3.639 1.203 0.631 -1.5701 0.3200 -0.5129 47906TIP3 H2 8824 3.556 1.101 0.706 0.1626 -1.2234 -0.6248 47907TIP3 OH2 8825 12.021 10.407 14.089 0.1530 0.2692 -0.0065 47907TIP3 H1 8826 12.065 10.437 14.009 -0.4266 -1.3295 -0.9887 47907TIP3 H2 8827 12.092 10.375 14.145 0.5068 0.7427 -0.1802 47908TIP3 OH2 8828 3.985 11.537 10.001 0.6559 0.0649 0.5841 47908TIP3 H1 8829 4.044 11.538 9.926 0.0695 4.1418 -0.0709 47908TIP3 H2 8830 4.041 11.516 10.076 1.7174 -1.6961 -0.6447 47909TIP3 OH2 8831 0.046 1.510 2.697 -0.4271 -0.2843 -0.2890 47909TIP3 H1 8832 12.218 1.478 2.680 -0.8557 1.2354 -1.0137 47909TIP3 H2 8833 0.087 1.439 2.747 -2.4711 -0.4497 1.3062 47910TIP3 OH2 8834 9.285 7.386 13.759 0.1483 -0.0754 -0.5657 47910TIP3 H1 8835 9.366 7.337 13.773 0.8776 0.4274 -2.6993 47910TIP3 H2 8836 9.275 7.438 13.839 1.3650 -0.8861 0.1548 47911TIP3 OH2 8837 8.668 4.992 3.585 0.1073 0.0215 -0.2189 47911TIP3 H1 8838 8.740 4.974 3.645 0.5752 -0.0545 -0.7865 47911TIP3 H2 8839 8.608 5.047 3.635 1.7057 2.0966 -0.4433 47912TIP3 OH2 8840 8.012 6.879 10.198 -0.2364 0.5021 0.2877 47912TIP3 H1 8841 8.044 6.868 10.287 -0.9259 -1.2889 0.3579 47912TIP3 H2 8842 7.965 6.962 10.199 0.4034 0.8650 1.3919 47913TIP3 OH2 8843 11.160 8.083 9.635 -0.0377 -0.1699 -0.1062 47913TIP3 H1 8844 11.143 8.177 9.644 -0.1451 -0.2048 0.0679 47913TIP3 H2 8845 11.211 8.061 9.713 -2.2046 -0.7724 1.2174 47914TIP3 OH2 8846 9.674 3.012 2.160 -0.3230 -0.0448 -0.1574 47914TIP3 H1 8847 9.640 3.028 2.248 -0.3282 1.2441 -0.3621 47914TIP3 H2 8848 9.739 2.942 2.171 1.7599 1.9471 1.4053 47915TIP3 OH2 8849 1.125 2.919 4.603 -0.9141 0.3846 0.9053 47915TIP3 H1 8850 1.189 2.856 4.635 -1.9268 -1.2887 -0.2439 47915TIP3 H2 8851 1.168 3.004 4.613 1.2761 -0.6321 0.6450 47916TIP3 OH2 8852 6.904 7.749 13.077 0.1369 -0.0292 -0.5977 47916TIP3 H1 8853 6.990 7.708 13.064 0.8110 0.8813 0.8521 47916TIP3 H2 8854 6.844 7.675 13.083 1.0916 -0.7617 0.2826 47917TIP3 OH2 8855 5.925 6.972 12.479 -0.4594 -0.1280 0.1414 47917TIP3 H1 8856 5.933 6.976 12.383 2.2940 -1.1582 0.2455 47917TIP3 H2 8857 5.869 6.896 12.494 -2.1348 0.8967 -0.6174 47918TIP3 OH2 8858 5.567 5.818 10.876 0.6919 -0.1188 0.0921 47918TIP3 H1 8859 5.557 5.861 10.791 1.2885 0.3169 0.2358 47918TIP3 H2 8860 5.616 5.738 10.858 1.1705 0.1757 0.0806 47919TIP3 OH2 8861 3.549 4.805 11.748 -0.3973 0.4704 -0.2282 47919TIP3 H1 8862 3.487 4.860 11.701 0.5257 -0.7234 -3.0063 47919TIP3 H2 8863 3.635 4.840 11.724 0.1369 1.3033 2.5436 47920TIP3 OH2 8864 3.441 4.091 3.585 -0.2030 -0.1601 0.1200 47920TIP3 H1 8865 3.378 4.106 3.514 -1.2050 1.2945 1.2685 47920TIP3 H2 8866 3.526 4.110 3.545 -0.5557 -1.0553 -1.1446 47921TIP3 OH2 8867 0.944 1.613 12.353 -0.7801 -0.1934 -0.4207 47921TIP3 H1 8868 0.926 1.704 12.379 -1.1309 -0.7795 1.5935 47921TIP3 H2 8869 0.865 1.585 12.309 -1.6715 -0.2206 1.1088 47922TIP3 OH2 8870 11.654 4.377 9.876 -0.0314 -0.1717 -0.1991 47922TIP3 H1 8871 11.671 4.320 9.951 -1.2195 -0.4210 -0.0997 47922TIP3 H2 8872 11.613 4.319 9.811 3.2324 -0.6024 -2.1162 47923TIP3 OH2 8873 9.783 11.923 4.000 -0.6472 0.7590 0.8570 47923TIP3 H1 8874 9.853 11.981 3.970 2.0271 -1.8192 1.7137 47923TIP3 H2 8875 9.803 11.906 4.092 -1.5253 -1.2099 0.7320 47924TIP3 OH2 8876 4.887 0.308 9.742 0.5199 -0.1490 0.1581 47924TIP3 H1 8877 4.833 0.259 9.804 1.8418 -3.0944 -0.7929 47924TIP3 H2 8878 4.970 0.321 9.788 0.4785 0.4050 0.0774 47925TIP3 OH2 8879 5.268 6.814 2.925 0.5227 -0.2563 -0.0824 47925TIP3 H1 8880 5.341 6.799 2.864 -0.2257 -1.6710 -0.6865 47925TIP3 H2 8881 5.306 6.798 3.012 0.9221 -1.1289 -0.3955 47926TIP3 OH2 8882 1.711 11.888 0.983 -0.4350 0.3753 0.3080 47926TIP3 H1 8883 1.616 11.892 0.968 -0.0372 1.9271 -2.5323 47926TIP3 H2 8884 1.726 11.801 1.019 -2.8391 -0.2392 0.0120 47927TIP3 OH2 8885 5.017 11.907 4.097 -0.1375 -0.3248 -0.3382 47927TIP3 H1 8886 5.006 11.915 4.002 -0.1213 0.3177 -0.2943 47927TIP3 H2 8887 5.094 11.960 4.117 -1.2839 1.2227 0.2639 47928TIP3 OH2 8888 3.811 0.293 10.666 -0.2874 0.1222 -0.3457 47928TIP3 H1 8889 3.783 0.235 10.595 -1.6532 1.0379 -0.6014 47928TIP3 H2 8890 3.740 0.287 10.730 0.9851 -0.7862 1.0194 47929TIP3 OH2 8891 9.400 7.040 4.698 0.3118 -0.4132 0.3720 47929TIP3 H1 8892 9.351 7.012 4.775 -0.7904 -0.1487 -0.2108 47929TIP3 H2 8893 9.345 7.106 4.657 0.8123 -0.6588 -0.7327 47930TIP3 OH2 8894 7.485 0.697 0.106 1.1447 0.2736 -0.5234 47930TIP3 H1 8895 7.566 0.667 0.147 1.7864 1.3589 -0.9328 47930TIP3 H2 8896 7.475 0.642 0.028 1.3602 -0.0211 -0.3441 47931TIP3 OH2 8897 6.795 9.697 11.602 -0.2750 0.2658 0.1738 47931TIP3 H1 8898 6.795 9.637 11.677 -0.6925 -0.2928 -0.2701 47931TIP3 H2 8899 6.785 9.641 11.526 -3.5004 1.0411 -0.1135 47932TIP3 OH2 8900 5.477 9.106 3.791 0.1877 0.2601 -0.5079 47932TIP3 H1 8901 5.390 9.081 3.822 0.4454 -1.0457 -0.7754 47932TIP3 H2 8902 5.461 9.180 3.732 -0.6509 0.5494 0.0652 47933TIP3 OH2 8903 1.171 5.066 0.600 0.2191 -0.2067 0.5227 47933TIP3 H1 8904 1.177 5.125 0.676 -0.6341 0.4107 0.1254 47933TIP3 H2 8905 1.115 4.994 0.630 1.3086 -0.8767 1.0269 47934TIP3 OH2 8906 10.902 0.282 2.970 -0.0298 -0.0049 -1.0554 47934TIP3 H1 8907 10.945 0.354 2.924 -1.1348 0.5341 -1.2575 47934TIP3 H2 8908 10.916 0.302 3.063 -0.6882 0.7016 -1.1012 47935TIP3 OH2 8909 4.146 7.613 12.126 0.9078 0.6289 0.7474 47935TIP3 H1 8910 4.120 7.557 12.199 -2.1029 0.3764 -0.3587 47935TIP3 H2 8911 4.116 7.565 12.048 1.8631 1.9738 -0.4973 47936TIP3 OH2 8912 1.022 4.745 14.168 0.2730 -0.2219 -0.0214 47936TIP3 H1 8913 1.065 4.825 14.198 -0.1683 0.8155 -1.9457 47936TIP3 H2 8914 1.086 4.705 14.109 0.7613 -1.7056 1.4463 47937TIP3 OH2 8915 8.062 6.436 9.219 0.0494 0.3590 0.6944 47937TIP3 H1 8916 8.021 6.380 9.285 1.1563 -1.8047 -0.3500 47937TIP3 H2 8917 8.021 6.409 9.137 1.4485 0.2215 0.0207 47938TIP3 OH2 8918 3.949 4.778 2.831 0.3950 -0.4999 -0.2143 47938TIP3 H1 8919 3.906 4.693 2.819 -1.1552 0.1545 0.4215 47938TIP3 H2 8920 3.918 4.831 2.757 -1.1759 0.4455 1.0608 47939TIP3 OH2 8921 5.068 7.014 1.632 -0.1314 1.0459 0.7843 47939TIP3 H1 8922 4.985 6.976 1.602 0.6405 -0.0743 0.0149 47939TIP3 H2 8923 5.076 6.985 1.723 1.4323 -2.5701 -0.3349 47940TIP3 OH2 8924 5.011 1.381 12.993 -0.3062 0.8990 -0.1577 47940TIP3 H1 8925 5.023 1.437 13.069 0.5303 -0.1191 0.4980 47940TIP3 H2 8926 5.098 1.377 12.952 -0.0250 -0.7999 0.4879 47941TIP3 OH2 8927 1.298 2.578 8.539 0.4963 0.1812 -0.4188 47941TIP3 H1 8928 1.299 2.671 8.559 1.0145 0.3593 -1.2473 47941TIP3 H2 8929 1.388 2.556 8.516 0.1270 -0.2097 -1.5906 47942TIP3 OH2 8930 10.847 11.259 11.546 0.1148 -0.1138 0.3983 47942TIP3 H1 8931 10.932 11.221 11.569 -0.1734 -1.0146 -0.0153 47942TIP3 H2 8932 10.857 11.288 11.456 -0.0742 -0.3918 0.2872 47943TIP3 OH2 8933 5.763 6.093 14.062 0.5724 -0.0721 0.5799 47943TIP3 H1 8934 5.847 6.119 14.025 0.1274 0.5124 -0.0347 47943TIP3 H2 8935 5.724 6.037 13.995 0.4869 -0.3730 0.8795 47944TIP3 OH2 8936 9.655 4.642 11.658 0.0372 0.1959 0.4203 47944TIP3 H1 8937 9.726 4.582 11.636 -1.9181 -1.0625 -3.3081 47944TIP3 H2 8938 9.696 4.728 11.662 1.8135 -0.4828 -1.5869 47945TIP3 OH2 8939 8.997 0.433 3.995 0.2015 0.2341 -0.5028 47945TIP3 H1 8940 8.984 0.347 4.036 2.9043 -0.0454 -0.0597 47945TIP3 H2 8941 9.050 0.482 4.057 -0.5217 1.9313 -1.1680 47946TIP3 OH2 8942 7.647 8.536 10.263 0.1426 -0.5398 0.4094 47946TIP3 H1 8943 7.557 8.510 10.241 0.6871 -2.5203 0.3627 47946TIP3 H2 8944 7.688 8.554 10.178 0.4945 -2.1528 0.2170 47947TIP3 OH2 8945 0.750 8.799 3.604 0.7801 -0.6631 -0.7258 47947TIP3 H1 8946 0.666 8.829 3.568 -0.3268 -1.2288 1.2362 47947TIP3 H2 8947 0.795 8.879 3.632 -1.6612 -0.4436 3.4396 47948TIP3 OH2 8948 10.085 10.444 14.020 -0.7470 0.3985 0.3779 47948TIP3 H1 8949 10.155 10.499 14.055 -0.1017 -0.2561 0.1527 47948TIP3 H2 8950 10.065 10.382 14.090 0.1155 -0.5180 -0.1745 47949TIP3 OH2 8951 8.239 8.539 13.313 -0.0162 0.2394 -0.0180 47949TIP3 H1 8952 8.177 8.467 13.330 0.9149 -0.7731 -0.7572 47949TIP3 H2 8953 8.303 8.501 13.253 -0.1315 2.0478 -1.3405 47950TIP3 OH2 8954 2.836 9.858 9.156 -0.2009 0.1538 0.3780 47950TIP3 H1 8955 2.898 9.903 9.098 0.3796 -1.6158 -0.4684 47950TIP3 H2 8956 2.875 9.772 9.171 -2.1684 -0.8333 0.2685 47951TIP3 OH2 8957 10.018 0.763 10.199 -0.2600 -0.0730 0.7155 47951TIP3 H1 8958 10.080 0.834 10.217 0.8661 -0.6812 -0.6324 47951TIP3 H2 8959 10.044 0.729 10.113 -2.5265 -0.2960 0.0553 47952TIP3 OH2 8960 1.561 9.844 0.322 0.3486 -0.3484 -0.0566 47952TIP3 H1 8961 1.486 9.889 0.361 -0.4204 -2.5160 1.1396 47952TIP3 H2 8962 1.632 9.856 0.385 0.0507 -1.0067 0.4258 47953TIP3 OH2 8963 1.946 8.118 1.188 0.2303 0.6042 -0.3742 47953TIP3 H1 8964 2.004 8.124 1.112 0.8651 0.3048 0.0836 47953TIP3 H2 8965 1.882 8.050 1.164 1.4099 -0.6889 -0.0121 47954TIP3 OH2 8966 11.711 2.552 0.613 -0.2489 -0.2559 -0.2073 47954TIP3 H1 8967 11.701 2.570 0.707 1.1065 -1.6691 0.2454 47954TIP3 H2 8968 11.645 2.487 0.594 1.9473 -2.9786 0.7631 47955TIP3 OH2 8969 8.373 0.087 1.790 -0.5835 0.2919 0.3217 47955TIP3 H1 8970 8.365 0.018 1.856 -2.7929 0.5746 0.4300 47955TIP3 H2 8971 8.391 0.040 1.709 -1.1145 -0.3463 0.5606 47956TIP3 OH2 8972 12.047 11.534 1.255 0.1812 -0.1958 0.4282 47956TIP3 H1 8973 12.023 11.586 1.179 0.0734 -2.4943 -1.2138 47956TIP3 H2 8974 11.964 11.497 1.286 0.2819 0.3846 1.4511 47957TIP3 OH2 8975 7.237 11.430 10.997 -0.1143 -0.5773 0.4589 47957TIP3 H1 8976 7.271 11.473 10.919 1.3320 -0.8097 0.9317 47957TIP3 H2 8977 7.142 11.440 10.991 -0.0652 -0.9590 -1.5310 47958TIP3 OH2 8978 6.753 10.176 1.706 0.1144 0.2797 0.0577 47958TIP3 H1 8979 6.734 10.159 1.798 -1.9937 0.5591 -0.2675 47958TIP3 H2 8980 6.767 10.090 1.667 -1.2321 -0.0353 0.2270 47959TIP3 OH2 8981 11.306 10.959 11.517 -0.4618 -1.0220 -0.2395 47959TIP3 H1 8982 11.368 11.010 11.569 -0.7355 -0.6430 -0.2797 47959TIP3 H2 8983 11.234 10.941 11.577 -1.1680 0.1425 -0.7103 47960TIP3 OH2 8984 3.233 11.606 11.612 0.0318 -0.4745 0.2430 47960TIP3 H1 8985 3.313 11.559 11.589 -0.4560 -0.0719 -2.6215 47960TIP3 H2 8986 3.256 11.698 11.604 -0.6326 -0.3515 -0.3566 47961TIP3 OH2 8987 3.483 8.743 8.735 -0.3238 0.3771 -0.2283 47961TIP3 H1 8988 3.417 8.812 8.730 0.2603 0.8881 -1.4906 47961TIP3 H2 8989 3.465 8.687 8.659 -0.3275 -0.4389 0.3613 47962TIP3 OH2 8990 0.680 3.328 0.459 -0.0780 0.1642 -0.3020 47962TIP3 H1 8991 0.749 3.270 0.492 -0.5353 0.3915 1.1336 47962TIP3 H2 8992 0.626 3.272 0.404 0.2405 -0.4609 0.0056 47963TIP3 OH2 8993 3.666 10.875 0.385 0.5329 0.3679 0.2961 47963TIP3 H1 8994 3.674 10.935 0.458 0.2038 0.3705 0.3279 47963TIP3 H2 8995 3.664 10.931 0.307 -0.4340 0.4316 0.3658 47964TIP3 OH2 8996 2.327 2.385 14.225 -0.4681 -0.1899 -0.6176 47964TIP3 H1 8997 2.361 2.303 14.190 -1.4492 -0.3279 -1.2837 47964TIP3 H2 8998 2.232 2.372 14.229 -0.5390 0.5044 0.3456 47965TIP3 OH2 8999 6.802 6.410 0.458 -0.2245 0.7086 0.1370 47965TIP3 H1 9000 6.833 6.493 0.493 0.6385 0.3357 0.2951 47965TIP3 H2 9001 6.785 6.427 0.365 -0.0311 1.0557 0.1654 47966TIP3 OH2 9002 6.401 2.511 4.585 -0.1415 -0.1075 0.3507 47966TIP3 H1 9003 6.391 2.505 4.490 -0.1449 0.4515 0.3139 47966TIP3 H2 9004 6.466 2.580 4.598 1.5400 -1.6749 0.6849 47967TIP3 OH2 9005 4.766 8.025 4.234 0.5260 -0.0368 -0.3820 47967TIP3 H1 9006 4.725 7.962 4.294 -0.4848 -0.5412 -1.5449 47967TIP3 H2 9007 4.853 8.040 4.271 -0.9088 1.7041 2.6602 47968TIP3 OH2 9008 11.214 12.244 11.070 -0.4063 -0.4217 0.4355 47968TIP3 H1 9009 11.222 0.078 11.068 1.2953 -0.5337 0.7222 47968TIP3 H2 9010 11.123 12.227 11.045 0.3764 1.0638 -4.6314 47969TIP3 OH2 9011 4.146 9.689 3.198 -0.0412 -0.3106 0.0456 47969TIP3 H1 9012 4.214 9.672 3.133 -1.8568 -2.8824 -1.3635 47969TIP3 H2 9013 4.194 9.705 3.279 2.2796 -2.1607 -0.8401 47970TIP3 OH2 9014 1.491 9.533 2.692 0.6201 0.3497 -0.7243 47970TIP3 H1 9015 1.546 9.577 2.756 -0.8653 0.1519 0.7556 47970TIP3 H2 9016 1.417 9.592 2.678 0.1618 -0.2941 -1.0930 47971TIP3 OH2 9017 9.425 6.724 9.502 0.2707 0.4383 0.0547 47971TIP3 H1 9018 9.378 6.703 9.421 0.9065 0.2071 -0.2597 47971TIP3 H2 9019 9.381 6.801 9.536 -0.5215 0.0557 -0.0843 47972TIP3 OH2 9020 0.398 4.775 3.522 -0.0142 -0.0863 -0.7481 47972TIP3 H1 9021 0.441 4.694 3.496 1.1232 0.2657 -0.0137 47972TIP3 H2 9022 0.457 4.845 3.494 -0.5743 0.4625 -0.6017 47973TIP3 OH2 9023 5.602 0.116 0.140 0.4619 0.0115 0.4687 47973TIP3 H1 9024 5.629 0.150 0.225 -0.1004 -0.6196 0.9125 47973TIP3 H2 9025 5.567 0.029 0.159 -0.8496 0.3532 -0.2142 47974TIP3 OH2 9026 6.020 1.826 13.644 -0.3608 0.4858 -0.3868 47974TIP3 H1 9027 5.975 1.803 13.563 0.6658 -0.8757 -0.6074 47974TIP3 H2 9028 6.108 1.790 13.634 -0.7124 -1.3509 2.0292 47975TIP3 OH2 9029 3.049 11.114 3.613 -0.1657 -0.6598 -0.1285 47975TIP3 H1 9030 3.089 11.199 3.594 -0.7215 -0.4904 -0.5551 47975TIP3 H2 9031 3.098 11.052 3.559 -0.0660 -0.5422 -0.1729 47976TIP3 OH2 9032 3.560 1.792 10.917 0.7244 -0.2328 0.4151 47976TIP3 H1 9033 3.494 1.723 10.916 0.6891 -0.2036 -0.5587 47976TIP3 H2 9034 3.642 1.746 10.936 0.9394 -0.8163 -1.6394 47977TIP3 OH2 9035 1.973 1.296 11.777 -0.5804 -0.8822 0.2216 47977TIP3 H1 9036 1.982 1.390 11.794 -2.6976 -1.0444 2.9272 47977TIP3 H2 9037 2.049 1.274 11.724 -0.1419 2.3841 -0.7546 47978TIP3 OH2 9038 3.779 5.628 9.212 0.3622 0.1458 0.0102 47978TIP3 H1 9039 3.685 5.638 9.226 0.2120 4.4754 -2.3514 47978TIP3 H2 9040 3.786 5.567 9.138 -0.5097 -0.7159 0.6193 47979TIP3 OH2 9041 3.802 1.753 13.896 -0.7231 -0.1943 -0.4922 47979TIP3 H1 9042 3.733 1.729 13.958 -0.4325 -0.1890 -0.1619 47979TIP3 H2 9043 3.807 1.848 13.900 -1.4690 -0.1021 -1.3619 47980TIP3 OH2 9044 8.132 10.881 10.759 -0.4009 -0.0663 0.0408 47980TIP3 H1 9045 8.163 10.963 10.797 -2.5318 0.3644 1.0171 47980TIP3 H2 9046 8.135 10.895 10.664 0.0584 0.8011 0.1765 47981TIP3 OH2 9047 2.897 3.780 9.401 0.2814 0.3890 -0.5204 47981TIP3 H1 9048 2.895 3.689 9.370 0.1976 0.6739 -1.3543 47981TIP3 H2 9049 2.815 3.790 9.449 -0.5516 0.5335 -1.9196 47982TIP3 OH2 9050 6.334 4.788 9.784 0.3019 0.2369 -0.7900 47982TIP3 H1 9051 6.420 4.760 9.751 -0.5347 -0.2874 -2.6831 47982TIP3 H2 9052 6.299 4.710 9.826 -0.6288 -0.6710 -3.0892 47983TIP3 OH2 9053 10.600 4.625 13.568 0.0556 0.2118 0.1603 47983TIP3 H1 9054 10.581 4.714 13.599 0.9376 0.3855 0.2239 47983TIP3 H2 9055 10.672 4.596 13.623 0.0241 -0.4030 -0.1187 47984TIP3 OH2 9056 10.975 9.629 0.182 -0.6078 -0.0376 0.0099 47984TIP3 H1 9057 10.984 9.718 0.149 -1.8674 0.1646 0.1658 47984TIP3 H2 9058 11.023 9.629 0.265 1.8755 -0.3250 -1.3065 47985TIP3 OH2 9059 1.193 1.809 5.570 0.1496 -0.1693 -0.0419 47985TIP3 H1 9060 1.283 1.802 5.540 0.1188 1.4549 -0.5918 47985TIP3 H2 9061 1.191 1.761 5.653 1.3542 -0.7522 -0.3408 47986TIP3 OH2 9062 8.859 2.639 0.614 0.5423 0.7234 0.2124 47986TIP3 H1 9063 8.778 2.664 0.657 0.1338 -1.2047 0.6838 47986TIP3 H2 9064 8.831 2.590 0.536 1.2592 1.1696 -0.3388 47987TIP3 OH2 9065 8.521 11.453 10.614 0.8146 -0.1458 0.0587 47987TIP3 H1 9066 8.504 11.527 10.556 -1.9222 -0.1084 0.7512 47987TIP3 H2 9067 8.600 11.412 10.580 0.0815 0.6643 -2.8698 47988TIP3 OH2 9068 4.823 9.142 11.286 0.1812 -0.0649 -0.2600 47988TIP3 H1 9069 4.759 9.071 11.282 0.7429 -0.5402 -0.9352 47988TIP3 H2 9070 4.903 9.101 11.318 0.5135 0.2639 -0.6701 47989TIP3 OH2 9071 10.398 6.690 0.562 0.8688 0.0458 -0.1050 47989TIP3 H1 9072 10.485 6.698 0.601 1.7888 0.0515 -2.0326 47989TIP3 H2 9073 10.396 6.757 0.494 -2.0996 2.6583 2.2426 47990TIP3 OH2 9074 10.630 4.252 13.716 -0.0490 -0.3834 0.5231 47990TIP3 H1 9075 10.712 4.259 13.765 0.6929 1.2765 -0.8851 47990TIP3 H2 9076 10.656 4.235 13.626 -1.3377 -1.5943 0.3378 47991TIP3 OH2 9077 11.230 7.641 0.430 0.0953 -0.0131 0.3902 47991TIP3 H1 9078 11.319 7.606 0.435 0.9287 2.1493 2.5767 47991TIP3 H2 9079 11.194 7.629 0.518 -1.0565 0.8779 0.0668 47992TIP3 OH2 9080 7.915 0.621 4.803 -0.4052 -0.2307 0.1431 47992TIP3 H1 9081 7.959 0.687 4.857 2.0884 -2.2477 0.8066 47992TIP3 H2 9082 7.985 0.588 4.746 -1.5928 -2.1238 -0.2877 47993TIP3 OH2 9083 9.430 11.303 13.654 0.5598 0.0015 0.8038 47993TIP3 H1 9084 9.373 11.348 13.591 0.4146 -1.1122 0.1042 47993TIP3 H2 9085 9.379 11.226 13.680 2.2232 -1.7831 -0.8741 47994TIP3 OH2 9086 0.047 6.050 8.499 -0.1921 0.3860 -0.0560 47994TIP3 H1 9087 12.259 6.120 8.455 0.1229 0.8341 0.2978 47994TIP3 H2 9088 12.252 5.973 8.489 0.0087 0.4002 -1.4979 47995TIP3 OH2 9089 3.194 3.810 13.084 -0.1544 -0.2494 -0.1726 47995TIP3 H1 9090 3.100 3.819 13.068 -0.4927 0.7076 1.8895 47995TIP3 H2 9091 3.212 3.875 13.153 1.8634 -0.9388 0.0089 47996TIP3 OH2 9092 7.870 10.024 2.947 0.4977 0.4226 0.1720 47996TIP3 H1 9093 7.857 9.965 2.873 -2.8008 0.1123 0.8338 47996TIP3 H2 9094 7.854 10.111 2.911 -0.8512 0.2934 0.3994 47997TIP3 OH2 9095 6.241 10.996 11.342 0.2695 -1.1941 -0.4026 47997TIP3 H1 9096 6.250 11.089 11.360 -1.0977 -0.9195 -1.0424 47997TIP3 H2 9097 6.196 10.991 11.258 0.0500 -2.4249 -0.2427 47998TIP3 OH2 9098 11.362 4.851 9.818 0.1292 0.3105 0.0891 47998TIP3 H1 9099 11.276 4.836 9.778 -1.0155 1.4091 1.9905 47998TIP3 H2 9100 11.407 4.767 9.810 -0.5011 0.1150 -2.2633 47999TIP3 OH2 9101 3.250 8.934 4.616 -0.9354 -0.1253 -0.5530 47999TIP3 H1 9102 3.208 8.996 4.676 -3.0627 -0.8749 -1.2035 47999TIP3 H2 9103 3.239 8.973 4.529 0.0683 -0.1689 -0.7150 48000TIP3 OH2 9104 1.618 11.362 13.206 0.5243 -0.3578 0.2973 48000TIP3 H1 9105 1.550 11.344 13.271 -1.6335 -0.8044 -1.9417 48000TIP3 H2 9106 1.624 11.458 13.203 -0.7083 -0.2767 -0.1184 48001TIP3 OH2 9107 5.072 8.401 10.451 0.0034 0.0273 0.1146 48001TIP3 H1 9108 5.114 8.480 10.417 -0.2848 -0.5287 -1.5991 48001TIP3 H2 9109 5.079 8.409 10.546 1.4996 1.2822 -0.0752 48002TIP3 OH2 9110 7.053 6.809 12.326 -0.5264 0.7337 0.1446 48002TIP3 H1 9111 7.121 6.868 12.293 -1.1390 0.9809 -0.7357 48002TIP3 H2 9112 7.096 6.724 12.334 0.3627 1.2752 1.4165 48003TIP3 OH2 9113 6.603 6.470 13.442 -0.1523 0.0019 0.1477 48003TIP3 H1 9114 6.533 6.535 13.440 -1.1771 -1.0175 -2.6702 48003TIP3 H2 9115 6.565 6.395 13.487 -1.2434 -0.7916 -1.9385 48004TIP3 OH2 9116 8.272 5.733 9.556 0.0917 0.1041 -0.1942 48004TIP3 H1 9117 8.213 5.785 9.610 -1.6047 -2.1807 0.2890 48004TIP3 H2 9118 8.353 5.784 9.553 -0.5672 1.4791 2.4667 48005TIP3 OH2 9119 5.339 6.584 10.321 0.2611 0.1017 -0.9901 48005TIP3 H1 9120 5.399 6.512 10.345 0.6503 1.1426 1.4994 48005TIP3 H2 9121 5.255 6.557 10.357 -0.5116 -0.6672 -3.1925 48006TIP3 OH2 9122 8.278 6.166 13.544 0.0796 -0.1553 -0.4729 48006TIP3 H1 9123 8.228 6.084 13.549 -0.6723 0.3049 -0.3020 48006TIP3 H2 9124 8.262 6.209 13.627 0.7534 0.0097 -0.4281 48007TIP3 OH2 9125 6.557 2.806 0.796 0.6437 -0.6955 -0.0972 48007TIP3 H1 9126 6.649 2.809 0.825 0.3680 0.9778 0.7976 48007TIP3 H2 9127 6.515 2.746 0.857 0.5432 1.0384 1.6594 48008TIP3 OH2 9128 8.551 12.152 5.581 0.3130 -0.1869 0.0934 48008TIP3 H1 9129 8.629 12.098 5.570 0.0201 -0.9374 1.3804 48008TIP3 H2 9130 8.491 12.122 5.513 0.7664 -0.3406 -0.2405 48009TIP3 OH2 9131 9.304 0.410 10.268 -0.4664 -0.3441 0.0783 48009TIP3 H1 9132 9.237 0.417 10.335 0.1400 -0.0299 0.6615 48009TIP3 H2 9133 9.363 0.342 10.299 -1.0669 -1.3695 -0.9365 48010TIP3 OH2 9134 9.721 9.289 14.093 0.5172 -0.0872 -0.2228 48010TIP3 H1 9135 9.724 9.268 14.187 -1.4306 -2.6845 -0.6250 48010TIP3 H2 9136 9.641 9.340 14.083 -2.0139 -3.7997 -0.9480 48011TIP3 OH2 9137 0.734 1.693 4.950 0.0184 0.0275 0.0757 48011TIP3 H1 9138 0.647 1.661 4.923 0.5693 -0.4603 -1.1947 48011TIP3 H2 9139 0.767 1.627 5.010 0.7069 -1.3386 -1.7150 48012TIP3 OH2 9140 6.051 4.428 11.970 0.1289 0.4515 0.4478 48012TIP3 H1 9141 6.070 4.335 11.959 -0.2003 0.3828 0.4219 48012TIP3 H2 9142 6.058 4.465 11.882 0.8399 0.5676 0.5478 48013TIP3 OH2 9143 10.857 2.442 1.108 -0.1788 0.2024 -0.0162 48013TIP3 H1 9144 10.836 2.431 1.015 -2.0006 0.3246 0.3406 48013TIP3 H2 9145 10.797 2.510 1.138 -0.7180 -0.9242 1.5945 48014TIP3 OH2 9146 6.264 10.680 2.124 0.1533 -0.2554 0.2204 48014TIP3 H1 9147 6.243 10.767 2.088 -0.6883 -0.7781 -0.6242 48014TIP3 H2 9148 6.359 10.676 2.125 0.2079 0.0758 -1.2959 48015TIP3 OH2 9149 0.841 10.413 10.206 -0.2065 0.4865 0.0626 48015TIP3 H1 9150 0.801 10.458 10.132 -0.7149 -0.6370 -0.3616 48015TIP3 H2 9151 0.906 10.354 10.167 0.0128 0.3868 0.5588 48016TIP3 OH2 9152 9.246 3.391 2.309 0.6940 0.2115 0.2869 48016TIP3 H1 9153 9.308 3.452 2.349 1.2618 -0.6886 0.8237 48016TIP3 H2 9154 9.287 3.367 2.225 -0.0723 1.4120 -0.4717 48017TIP3 OH2 9155 9.244 11.782 0.615 0.5933 0.1516 0.1022 48017TIP3 H1 9156 9.289 11.866 0.605 -0.1572 0.6610 0.8509 48017TIP3 H2 9157 9.151 11.804 0.605 0.4494 -0.7472 -0.6249 48018TIP3 OH2 9158 10.903 4.184 2.908 0.2314 -0.1571 -0.4673 48018TIP3 H1 9159 10.856 4.213 2.830 0.1454 -0.3790 -0.4996 48018TIP3 H2 9160 10.839 4.190 2.979 1.0496 2.6477 0.1356 48019TIP3 OH2 9161 11.945 10.689 5.227 -0.2228 0.2615 -0.0719 48019TIP3 H1 9162 11.960 10.595 5.222 1.5835 0.5830 -2.0037 48019TIP3 H2 9163 12.022 10.724 5.272 -1.4447 0.7506 1.7424 48020TIP3 OH2 9164 7.574 2.830 11.820 -0.2727 -0.3087 0.2626 48020TIP3 H1 9165 7.535 2.856 11.736 2.0259 0.4528 -0.6583 48020TIP3 H2 9166 7.576 2.735 11.817 0.4235 -0.2759 -0.9069 48021TIP3 OH2 9167 2.032 7.339 9.025 -0.3225 0.4316 -0.1359 48021TIP3 H1 9168 2.055 7.259 8.978 0.9712 1.4065 -1.2229 48021TIP3 H2 9169 2.115 7.384 9.038 -0.9624 1.3623 0.9500 48022TIP3 OH2 9170 6.769 6.175 13.462 -0.1044 -0.0343 -0.1824 48022TIP3 H1 9171 6.860 6.146 13.472 0.1019 0.5441 -0.3288 48022TIP3 H2 9172 6.758 6.185 13.367 -0.0101 0.8614 -0.1033 48023TIP3 OH2 9173 0.919 10.670 1.720 -0.1132 -0.3172 -0.1719 48023TIP3 H1 9174 0.874 10.601 1.769 -0.1374 1.9304 3.3775 48023TIP3 H2 9175 1.008 10.637 1.706 -0.3482 -1.3787 0.7318 48024TIP3 OH2 9176 5.219 3.942 12.598 -0.0617 -0.1305 -0.2172 48024TIP3 H1 9177 5.198 3.851 12.619 0.6286 -0.8791 -2.4799 48024TIP3 H2 9178 5.314 3.947 12.606 -0.2920 1.3730 3.1725 48025TIP3 OH2 9179 0.213 9.698 10.472 0.1776 -0.2165 -0.7253 48025TIP3 H1 9180 0.129 9.712 10.514 -0.0455 0.5291 -1.4066 48025TIP3 H2 9181 0.269 9.663 10.542 -0.2220 0.8362 0.1475 48026TIP3 OH2 9182 5.248 10.954 12.706 0.2027 -0.5405 0.5053 48026TIP3 H1 9183 5.289 10.873 12.735 -0.1075 -0.0764 2.4077 48026TIP3 H2 9184 5.160 10.951 12.744 0.0259 0.4524 0.1994 48027TIP3 OH2 9185 8.117 5.686 10.538 -0.1399 0.3221 -0.1913 48027TIP3 H1 9186 8.177 5.759 10.555 0.1335 0.1737 -0.5184 48027TIP3 H2 9187 8.033 5.716 10.574 0.4659 -0.0924 1.6853 48028TIP3 OH2 9188 0.041 6.873 0.863 -0.5270 -0.1670 -0.5487 48028TIP3 H1 9189 0.107 6.935 0.832 -0.7891 -0.0900 -0.9588 48028TIP3 H2 9190 0.070 6.848 0.950 -1.1705 1.6289 0.2239 48029TIP3 OH2 9191 3.845 3.184 3.869 -0.6805 0.5663 -0.2245 48029TIP3 H1 9192 3.815 3.273 3.847 -0.6322 0.7940 0.5885 48029TIP3 H2 9193 3.789 3.127 3.817 -0.2057 1.0858 -1.3404 48030TIP3 OH2 9194 4.768 3.182 2.792 -0.1889 0.1560 0.5007 48030TIP3 H1 9195 4.831 3.151 2.858 0.3909 -0.0339 -0.1322 48030TIP3 H2 9196 4.762 3.110 2.730 -1.5446 -0.0969 0.8955 48031TIP3 OH2 9197 8.436 6.734 13.608 -0.0396 -0.0655 0.0181 48031TIP3 H1 9198 8.475 6.814 13.572 -0.1330 -0.7202 -1.6314 48031TIP3 H2 9199 8.495 6.664 13.580 -2.1655 -1.0643 -2.3930 48032TIP3 OH2 9200 10.517 8.651 11.972 0.0217 0.2605 -0.4785 48032TIP3 H1 9201 10.514 8.608 12.058 -1.4964 -2.0399 -1.6022 48032TIP3 H2 9202 10.483 8.586 11.911 1.8851 1.5124 -3.0153 48033TIP3 OH2 9203 2.298 1.671 4.914 -0.2849 -0.3551 -0.0517 48033TIP3 H1 9204 2.327 1.587 4.948 0.2004 -0.6089 -1.0786 48033TIP3 H2 9205 2.371 1.731 4.933 -0.5812 -0.1871 0.5723 48034TIP3 OH2 9206 8.967 7.502 8.914 0.0493 0.4722 0.1061 48034TIP3 H1 9207 8.917 7.580 8.889 1.5261 1.6194 0.5811 48034TIP3 H2 9208 9.057 7.522 8.887 0.3451 -1.3537 -0.3464 48035TIP3 OH2 9209 8.256 0.124 0.235 -0.3320 0.5722 -0.1762 48035TIP3 H1 9210 8.190 0.068 0.195 -0.8911 1.5418 -0.6625 48035TIP3 H2 9211 8.206 0.196 0.273 0.2963 0.3013 1.2064 48036TIP3 OH2 9212 10.958 10.519 4.095 -0.2439 0.4271 0.3473 48036TIP3 H1 9213 11.051 10.540 4.098 -0.2634 0.6695 -0.5922 48036TIP3 H2 9214 10.927 10.536 4.185 0.4506 1.1089 0.4689 48037TIP3 OH2 9215 4.158 5.636 1.681 0.6296 0.1703 -0.1760 48037TIP3 H1 9216 4.205 5.713 1.711 0.1580 0.5142 -0.3012 48037TIP3 H2 9217 4.159 5.643 1.585 1.4340 -0.4978 -0.2227 48038TIP3 OH2 9218 8.631 8.917 2.879 -0.5330 0.4050 -0.4392 48038TIP3 H1 9219 8.628 8.826 2.849 -1.7166 -0.4380 1.9514 48038TIP3 H2 9220 8.638 8.911 2.975 -0.2277 2.8446 -0.2349 48039TIP3 OH2 9221 7.202 11.477 11.295 0.4964 -0.5658 0.0207 48039TIP3 H1 9222 7.257 11.551 11.320 -1.4243 0.2752 2.0827 48039TIP3 H2 9223 7.185 11.491 11.201 -0.8167 2.4398 0.5601 48040TIP3 OH2 9224 3.211 5.356 13.881 -0.9055 -0.4340 0.6383 48040TIP3 H1 9225 3.243 5.273 13.845 -1.7565 -0.9579 1.0485 48040TIP3 H2 9226 3.116 5.348 13.877 -1.0254 -0.1669 2.2083 48041TIP3 OH2 9227 8.342 6.272 3.888 -0.1311 0.5615 -0.0379 48041TIP3 H1 9228 8.308 6.304 3.972 -0.2676 -1.0203 0.5515 48041TIP3 H2 9229 8.402 6.340 3.859 0.7878 0.6596 1.9098 48042TIP3 OH2 9230 2.196 1.145 10.985 0.2801 0.0514 -0.5028 48042TIP3 H1 9231 2.130 1.094 11.031 1.6278 -0.1380 1.3302 48042TIP3 H2 9232 2.197 1.230 11.029 3.5944 -1.0688 2.0011 48043TIP3 OH2 9233 5.222 9.676 3.035 -0.6830 0.5029 -0.2761 48043TIP3 H1 9234 5.164 9.747 3.062 0.2826 0.6985 1.4627 48043TIP3 H2 9235 5.269 9.653 3.115 0.9599 -0.2663 -1.4124 48044TIP3 OH2 9236 3.764 7.377 9.660 0.4993 0.3247 0.0325 48044TIP3 H1 9237 3.672 7.374 9.631 1.1674 1.9479 -2.6413 48044TIP3 H2 9238 3.796 7.288 9.645 -0.3758 0.0009 -0.0228 48045TIP3 OH2 9239 11.729 3.356 4.146 -0.0983 0.5813 -0.1276 48045TIP3 H1 9240 11.799 3.421 4.151 -0.7663 1.1984 1.9649 48045TIP3 H2 9241 11.649 3.408 4.132 -0.4239 0.0661 -0.2163 48046TIP3 OH2 9242 6.460 9.571 10.852 -0.1678 0.1631 -0.0924 48046TIP3 H1 9243 6.445 9.553 10.759 0.5063 -2.0601 0.1590 48046TIP3 H2 9244 6.374 9.558 10.893 -0.2631 0.1750 -0.2880 48047TIP3 OH2 9245 2.916 10.670 10.089 -0.3296 -0.0394 -0.2784 48047TIP3 H1 9246 2.974 10.604 10.127 -0.1929 0.2017 -0.0617 48047TIP3 H2 9247 2.974 10.725 10.036 0.0380 1.4542 1.5535 48048TIP3 OH2 9248 2.999 0.937 12.530 -0.0408 -0.0700 0.1508 48048TIP3 H1 9249 2.946 0.985 12.593 -0.6853 -0.1985 -0.2787 48048TIP3 H2 9250 3.028 0.859 12.577 -0.0187 0.1292 0.4685 48049TIP3 OH2 9251 7.051 3.811 3.827 0.0302 0.4091 -0.0040 48049TIP3 H1 9252 6.963 3.830 3.797 -2.1172 -1.5436 4.1900 48049TIP3 H2 9253 7.079 3.889 3.874 -0.2115 0.4168 0.1262 48050TIP3 OH2 9254 7.356 2.213 3.530 0.1932 0.3475 0.3019 48050TIP3 H1 9255 7.448 2.233 3.547 0.9931 -0.5498 -2.4129 48050TIP3 H2 9256 7.336 2.139 3.587 0.4773 1.8159 2.4155 48051TIP3 OH2 9257 8.029 3.083 14.194 -0.1983 -0.1925 0.1435 48051TIP3 H1 9258 8.103 3.025 14.212 -0.7040 -0.9789 -0.2505 48051TIP3 H2 9259 7.984 3.042 14.120 0.3576 1.5820 -1.2355 48052TIP3 OH2 9260 0.444 10.940 13.590 -0.2977 -0.0966 -0.0464 48052TIP3 H1 9261 0.392 10.961 13.667 1.2774 -0.9027 1.2991 48052TIP3 H2 9262 0.504 10.871 13.619 1.4810 0.7349 -1.5001 48053TIP3 OH2 9263 4.658 10.222 14.009 0.4721 -0.9157 0.5374 48053TIP3 H1 9264 4.636 10.156 13.943 -1.3137 1.1720 -1.1530 48053TIP3 H2 9265 4.753 10.220 14.015 0.8541 -0.5005 -3.0371 48054TIP3 OH2 9266 5.240 8.293 14.171 -0.1822 -0.1496 -0.1974 48054TIP3 H1 9267 5.296 8.230 14.125 0.0685 -0.1065 0.0496 48054TIP3 H2 9268 5.252 8.375 14.124 -0.8106 -0.3694 -0.7651 48055TIP3 OH2 9269 11.063 7.324 3.730 0.0902 -0.4569 0.2423 48055TIP3 H1 9270 11.020 7.257 3.783 -0.3508 -0.2227 0.1882 48055TIP3 H2 9271 11.017 7.405 3.752 0.7828 -0.1313 0.4880 48056TIP3 OH2 9272 9.537 8.495 0.683 0.4654 -0.9644 0.3875 48056TIP3 H1 9273 9.468 8.559 0.669 1.6946 0.4859 0.7359 48056TIP3 H2 9274 9.605 8.518 0.619 0.5518 -2.5208 -0.1256 48057TIP3 OH2 9275 11.738 4.680 0.971 -0.2731 0.1891 -0.0316 48057TIP3 H1 9276 11.737 4.643 0.883 -1.1541 -1.2003 0.5332 48057TIP3 H2 9277 11.709 4.771 0.958 -1.9658 -0.4415 -1.0103 48058TIP3 OH2 9278 12.028 5.874 5.154 0.8602 -0.5593 0.3692 48058TIP3 H1 9279 12.104 5.928 5.132 -0.3698 1.2515 0.3252 48058TIP3 H2 9280 12.015 5.888 5.248 -0.6656 0.9460 -0.0042 48059TIP3 OH2 9281 9.337 3.348 12.206 0.5162 0.0399 0.8498 48059TIP3 H1 9282 9.245 3.324 12.216 0.3525 0.9160 1.5408 48059TIP3 H2 9283 9.357 3.401 12.283 1.7506 -0.5739 0.9781 48060TIP3 OH2 9284 5.368 0.646 11.201 0.1997 0.0013 -0.4019 48060TIP3 H1 9285 5.331 0.641 11.113 -1.7199 -0.5036 0.3778 48060TIP3 H2 9286 5.346 0.734 11.231 -0.8957 -0.4722 0.2537 48061TIP3 OH2 9287 4.445 6.589 8.944 -0.4645 -0.1077 0.1447 48061TIP3 H1 9288 4.484 6.670 8.975 0.6609 -0.5123 -0.1432 48061TIP3 H2 9289 4.512 6.522 8.960 -1.2712 -0.9422 0.1685 48062TIP3 OH2 9290 11.890 4.058 12.260 -0.2698 0.1982 0.3115 48062TIP3 H1 9291 11.797 4.068 12.282 -0.2774 1.7183 -0.3204 48062TIP3 H2 9292 11.918 4.145 12.232 0.8240 -0.6830 -1.5143 48063TIP3 OH2 9293 5.878 3.721 1.936 -0.0049 0.2495 -0.1007 48063TIP3 H1 9294 5.944 3.699 1.869 0.9897 2.3306 0.1318 48063TIP3 H2 9295 5.850 3.810 1.914 -2.0959 -0.2337 0.3804 48064TIP3 OH2 9296 6.363 8.241 0.665 -0.4223 -0.7867 -0.0936 48064TIP3 H1 9297 6.429 8.309 0.668 -0.1718 -1.0429 0.4519 48064TIP3 H2 9298 6.292 8.278 0.611 0.6953 -1.0133 -1.7790 48065TIP3 OH2 9299 6.718 6.078 3.086 0.3198 0.2281 -0.4284 48065TIP3 H1 9300 6.814 6.074 3.089 0.2627 -1.0772 0.9324 48065TIP3 H2 9301 6.694 6.030 3.007 0.7590 -0.5849 -0.0787 48066TIP3 OH2 9302 9.862 0.671 12.141 0.6575 -0.0258 0.1870 48066TIP3 H1 9303 9.810 0.676 12.221 0.4108 0.0435 0.0206 48066TIP3 H2 9304 9.895 0.760 12.129 1.8470 -0.3276 0.9794 48067TIP3 OH2 9305 10.803 8.728 1.989 -0.6431 0.6161 -0.4372 48067TIP3 H1 9306 10.860 8.745 1.913 -0.6474 -0.0907 -0.6004 48067TIP3 H2 9307 10.851 8.766 2.063 -0.1175 0.3275 -0.6210 48068TIP3 OH2 9308 2.719 6.208 12.581 -0.5168 -0.3428 0.0716 48068TIP3 H1 9309 2.669 6.219 12.500 0.4024 0.3056 -0.4270 48068TIP3 H2 9310 2.662 6.245 12.649 -0.5581 0.7805 -0.5476 48069TIP3 OH2 9311 2.999 8.000 10.145 0.3481 -0.2096 0.2714 48069TIP3 H1 9312 2.948 7.967 10.218 -2.0265 -0.1814 -1.2827 48069TIP3 H2 9313 3.029 8.087 10.175 0.8539 -0.8712 1.7863 48070TIP3 OH2 9314 2.571 9.511 3.954 0.0355 0.2163 -0.1357 48070TIP3 H1 9315 2.666 9.506 3.963 -0.1033 -0.8708 1.0024 48070TIP3 H2 9316 2.543 9.420 3.944 -1.0027 0.3786 1.0123 48071TIP3 OH2 9317 6.506 8.165 5.025 -0.1658 0.2216 -0.1960 48071TIP3 H1 9318 6.515 8.076 5.059 -0.1383 -0.2359 -1.3836 48071TIP3 H2 9319 6.498 8.155 4.931 1.4344 1.5622 -0.5314 48072TIP3 OH2 9320 3.909 2.192 13.517 -1.1598 -0.0463 -0.0419 48072TIP3 H1 9321 3.948 2.117 13.473 -0.5923 -0.5346 1.2293 48072TIP3 H2 9322 3.838 2.154 13.570 1.1735 -0.2893 3.1943 48073TIP3 OH2 9323 11.422 1.972 13.093 -0.0961 0.1189 0.4631 48073TIP3 H1 9324 11.447 2.020 13.171 -0.5309 0.7598 0.2131 48073TIP3 H2 9325 11.422 2.037 13.022 -1.7348 0.0249 0.3222 48074TIP3 OH2 9326 1.639 3.060 4.287 -0.1320 0.2682 -0.0680 48074TIP3 H1 9327 1.651 2.971 4.254 2.8361 0.6150 -0.1680 48074TIP3 H2 9328 1.680 3.116 4.221 1.0150 1.4147 1.5318 48075TIP3 OH2 9329 7.405 11.334 3.457 0.1062 -0.3280 -0.0189 48075TIP3 H1 9330 7.383 11.268 3.391 0.8533 -1.0479 0.4197 48075TIP3 H2 9331 7.325 11.344 3.508 0.1115 -1.2519 0.1962 48076TIP3 OH2 9332 2.055 5.886 1.376 0.5090 -0.2410 -0.3612 48076TIP3 H1 9333 2.038 5.967 1.424 -0.8829 -1.7133 1.7979 48076TIP3 H2 9334 1.969 5.845 1.366 1.0044 -0.8886 -2.5732 48077TIP3 OH2 9335 1.096 1.695 14.077 0.5485 0.1737 -0.4193 48077TIP3 H1 9336 1.056 1.780 14.057 -0.3793 0.4675 2.3300 48077TIP3 H2 9337 1.077 1.641 14.000 -2.1106 1.3809 -0.7072 48078TIP3 OH2 9338 0.143 7.466 10.857 -0.1809 0.2614 0.5755 48078TIP3 H1 9339 0.131 7.407 10.782 -0.3864 -1.1881 1.7146 48078TIP3 H2 9340 0.123 7.553 10.821 2.1273 -0.0048 -1.6775 48079TIP3 OH2 9341 3.506 0.884 2.682 -0.8208 0.2665 -0.6004 48079TIP3 H1 9342 3.415 0.858 2.697 -0.5777 -0.9811 -1.1830 48079TIP3 H2 9343 3.558 0.810 2.714 -0.0759 0.2915 -1.7001 48080TIP3 OH2 9344 6.351 0.026 3.388 0.3622 -0.0026 0.0326 48080TIP3 H1 9345 6.335 0.079 3.466 -0.6379 -0.5187 0.1954 48080TIP3 H2 9346 6.269 0.028 3.340 0.2471 -1.4591 0.0962 48081TIP3 OH2 9347 10.682 0.097 13.453 0.2592 -0.3276 -0.6495 48081TIP3 H1 9348 10.739 0.134 13.520 -0.8155 -0.1218 0.1837 48081TIP3 H2 9349 10.619 0.166 13.433 0.3213 -0.5270 -1.5970 48082TIP3 OH2 9350 3.990 11.716 13.273 0.3941 0.5715 0.0007 48082TIP3 H1 9351 3.966 11.640 13.219 1.1394 -0.1187 0.6160 48082TIP3 H2 9352 3.933 11.710 13.349 0.4048 0.6668 0.0161 48083TIP3 OH2 9353 7.978 0.981 8.838 -0.0501 0.3398 -0.2478 48083TIP3 H1 9354 8.047 0.961 8.902 -0.4400 1.1136 0.4277 48083TIP3 H2 9355 7.899 0.942 8.875 0.1006 -1.0130 -1.2807 48084TIP3 OH2 9356 3.522 10.679 4.790 -0.0046 -0.8701 0.4653 48084TIP3 H1 9357 3.574 10.754 4.764 -1.2645 -0.2924 -0.5169 48084TIP3 H2 9358 3.513 10.687 4.885 -0.9811 0.8279 0.2665 48085TIP3 OH2 9359 8.216 1.901 10.055 0.3648 0.4560 0.2733 48085TIP3 H1 9360 8.149 1.940 10.110 0.5927 0.9330 0.2213 48085TIP3 H2 9361 8.281 1.970 10.044 1.5458 -0.4056 1.4388 48086TIP3 OH2 9362 10.481 8.281 13.833 0.5969 0.1015 0.4189 48086TIP3 H1 9363 10.494 8.240 13.918 2.6054 -1.0586 -0.3879 48086TIP3 H2 9364 10.500 8.212 13.769 0.0601 1.1895 -0.9713 48087TIP3 OH2 9365 6.626 6.558 10.192 -0.3457 -0.0435 -0.3095 48087TIP3 H1 9366 6.545 6.524 10.231 0.5252 -2.1810 -0.2775 48087TIP3 H2 9367 6.609 6.560 10.098 -0.1333 -1.4774 -0.4030 48088TIP3 OH2 9368 2.170 0.168 9.755 -0.5324 -0.4700 0.3853 48088TIP3 H1 9369 2.103 0.105 9.728 -0.5257 -0.2829 -0.0681 48088TIP3 H2 9370 2.122 0.235 9.804 -0.9921 0.6565 -1.5157 48089TIP3 OH2 9371 10.620 2.615 13.117 0.2842 -0.4470 -0.2851 48089TIP3 H1 9372 10.710 2.584 13.129 0.5942 -0.1669 -1.6259 48089TIP3 H2 9373 10.587 2.630 13.205 1.1062 -1.8000 0.2702 48090TIP3 OH2 9374 3.561 8.688 4.376 0.8028 -0.3788 -0.6661 48090TIP3 H1 9375 3.569 8.723 4.288 0.5128 -0.3085 -0.6673 48090TIP3 H2 9376 3.584 8.761 4.433 -0.4078 0.0226 -0.6533 48091TIP3 OH2 9377 6.940 11.195 4.695 -0.1447 -0.2364 0.1421 48091TIP3 H1 9378 7.005 11.220 4.761 0.6410 0.0213 -0.7022 48091TIP3 H2 9379 6.958 11.102 4.678 -0.1932 -0.2442 0.1352 48092TIP3 OH2 9380 2.663 10.832 11.040 -0.2615 0.3875 -0.5709 48092TIP3 H1 9381 2.668 10.751 11.091 -1.1961 0.5153 -0.2592 48092TIP3 H2 9382 2.585 10.823 10.987 -0.6060 1.2531 -0.2304 48093TIP3 OH2 9383 1.403 4.671 11.558 -0.0707 -0.5413 -0.3742 48093TIP3 H1 9384 1.438 4.755 11.589 0.1609 -0.4519 -0.8700 48093TIP3 H2 9385 1.481 4.618 11.541 -0.1916 -0.5489 -0.9106 48094TIP3 OH2 9386 11.922 8.014 1.630 0.3874 0.8840 0.7290 48094TIP3 H1 9387 11.896 7.927 1.660 0.4088 1.3793 2.2563 48094TIP3 H2 9388 11.851 8.071 1.660 0.2810 1.3738 -0.4267 48095TIP3 OH2 9389 10.752 7.740 1.823 -0.1695 0.5196 0.7291 48095TIP3 H1 9390 10.776 7.772 1.736 0.6723 -1.5398 0.1470 48095TIP3 H2 9391 10.656 7.740 1.823 -0.1902 2.2492 0.4985 48096TIP3 OH2 9392 10.533 7.543 1.609 0.0827 -0.0386 0.0341 48096TIP3 H1 9393 10.498 7.580 1.690 0.3938 -1.2677 0.7525 48096TIP3 H2 9394 10.494 7.456 1.604 1.0357 -0.4417 -0.4991 48097TIP3 OH2 9395 6.210 11.424 3.145 -0.1534 0.0649 -0.1579 48097TIP3 H1 9396 6.256 11.341 3.132 -1.4894 -0.6341 -0.5370 48097TIP3 H2 9397 6.267 11.489 3.104 0.8008 -0.6822 -0.0693 48098TIP3 OH2 9398 1.831 9.506 13.988 0.2144 0.2502 0.1039 48098TIP3 H1 9399 1.740 9.537 13.982 -0.0909 -0.4048 1.0374 48098TIP3 H2 9400 1.824 9.422 14.032 1.3015 0.2409 0.2800 48099TIP3 OH2 9401 11.057 11.247 12.544 0.3192 -0.4811 0.0148 48099TIP3 H1 9402 11.048 11.201 12.461 -1.2285 0.3000 -0.2874 48099TIP3 H2 9403 11.142 11.220 12.577 0.7892 -1.1426 -1.6187 48100TIP3 OH2 9404 11.619 11.976 10.130 0.1527 0.6494 0.0938 48100TIP3 H1 9405 11.624 11.932 10.045 -0.2997 0.3668 0.2080 48100TIP3 H2 9406 11.685 11.932 10.183 0.6118 0.9994 -0.1886 48101TIP3 OH2 9407 10.589 3.875 3.043 -0.2644 0.3541 1.0009 48101TIP3 H1 9408 10.537 3.797 3.025 1.6777 -1.2163 1.8600 48101TIP3 H2 9409 10.618 3.906 2.957 -0.9003 0.0479 0.6713 48102TIP3 OH2 9410 6.120 8.584 11.946 0.1534 -0.0258 0.5595 48102TIP3 H1 9411 6.105 8.614 11.857 0.9126 -1.9664 -0.2669 48102TIP3 H2 9412 6.039 8.542 11.972 0.3479 -0.5438 0.3264 48103TIP3 OH2 9413 0.304 9.928 3.611 0.2397 0.0550 0.0136 48103TIP3 H1 9414 0.248 10.001 3.637 2.5095 1.1581 2.1323 48103TIP3 H2 9415 0.374 9.968 3.559 -0.3950 -1.1921 -1.9426 48104TIP3 OH2 9416 11.779 8.638 8.798 0.1509 0.3936 0.3747 48104TIP3 H1 9417 11.764 8.580 8.723 -0.8389 -0.4132 1.1813 48104TIP3 H2 9418 11.770 8.727 8.762 -0.6182 0.0096 -0.4120 48105TIP3 OH2 9419 9.616 0.836 14.163 0.7683 0.0142 -0.5619 48105TIP3 H1 9420 9.704 0.860 14.134 1.2258 -0.9477 0.0138 48105TIP3 H2 9421 9.626 0.813 0.022 0.4726 -2.9380 -1.1935 48106TIP3 OH2 9422 4.131 8.420 13.708 -0.0642 0.3597 -0.2524 48106TIP3 H1 9423 4.207 8.386 13.660 -0.9282 -1.0931 -0.6348 48106TIP3 H2 9424 4.097 8.345 13.755 -2.2057 0.5899 -1.3325 48107TIP3 OH2 9425 2.200 8.771 1.952 0.2356 0.2907 -0.1859 48107TIP3 H1 9426 2.240 8.752 2.037 2.6324 0.1121 -1.2799 48107TIP3 H2 9427 2.112 8.803 1.974 0.2006 -1.2027 2.2654 48108TIP3 OH2 9428 4.249 5.131 12.832 0.4398 -0.2652 0.3845 48108TIP3 H1 9429 4.169 5.087 12.805 -0.1706 0.9158 0.1922 48108TIP3 H2 9430 4.224 5.182 12.909 0.2253 2.3576 -1.2869 48109TIP3 OH2 9431 5.082 9.899 10.278 0.1721 -0.4825 0.2106 48109TIP3 H1 9432 5.120 9.819 10.240 -1.1308 -0.4095 -1.3340 48109TIP3 H2 9433 5.114 9.969 10.222 0.4414 -0.0194 0.9294 48110TIP3 OH2 9434 9.723 8.329 2.123 0.5601 -0.5028 0.4887 48110TIP3 H1 9435 9.754 8.324 2.214 -0.9219 0.1182 1.0571 48110TIP3 H2 9436 9.697 8.421 2.112 1.2501 -0.4388 -0.7635 48111TIP3 OH2 9437 8.342 8.750 0.782 -0.3276 -0.7036 -0.2842 48111TIP3 H1 9438 8.252 8.747 0.815 -0.2770 -1.1069 -0.1738 48111TIP3 H2 9439 8.333 8.750 0.687 -0.4732 0.4477 -0.2793 48112TIP3 OH2 9440 1.332 6.049 11.256 0.0578 0.8971 0.2260 48112TIP3 H1 9441 1.372 5.999 11.327 -0.3854 1.2610 0.7437 48112TIP3 H2 9442 1.326 6.138 11.290 1.7506 1.5373 -1.0576 48113TIP3 OH2 9443 3.671 10.763 13.352 0.2912 0.1788 0.2791 48113TIP3 H1 9444 3.749 10.814 13.375 0.9176 -0.2938 -0.7291 48113TIP3 H2 9445 3.598 10.815 13.385 0.9327 1.5222 -0.3328 48114TIP3 OH2 9446 11.359 3.968 14.062 0.2241 0.0461 -0.6139 48114TIP3 H1 9447 11.414 4.036 14.023 -0.4685 1.6285 1.0412 48114TIP3 H2 9448 11.270 4.002 14.053 -0.0103 0.1516 1.6617 48115TIP3 OH2 9449 10.406 4.992 13.006 0.1622 0.0312 -0.0977 48115TIP3 H1 9450 10.335 5.050 12.980 -0.5595 -1.4692 -1.6534 48115TIP3 H2 9451 10.485 5.045 12.995 -0.5999 1.3474 0.5293 48116TIP3 OH2 9452 10.003 4.414 13.086 -0.2023 -0.5165 0.8720 48116TIP3 H1 9453 9.960 4.488 13.130 -1.0470 -0.4937 0.0438 48116TIP3 H2 9454 9.945 4.340 13.102 -0.2779 -0.6081 0.1952 48117TIP3 OH2 9455 3.671 11.664 1.779 0.1156 0.2492 0.4331 48117TIP3 H1 9456 3.754 11.623 1.757 -0.0639 0.2511 -0.2764 48117TIP3 H2 9457 3.658 11.729 1.711 0.1325 1.1170 1.2456 48118TIP3 OH2 9458 11.481 4.073 0.900 -0.1063 -0.1998 -0.1954 48118TIP3 H1 9459 11.433 4.146 0.861 0.4842 -0.5616 -1.6676 48118TIP3 H2 9460 11.569 4.080 0.863 0.0738 -1.4009 -0.0249 48119TIP3 OH2 9461 11.712 4.189 1.923 0.3178 0.4086 0.0679 48119TIP3 H1 9462 11.629 4.146 1.902 0.4472 0.9234 -1.7047 48119TIP3 H2 9463 11.778 4.120 1.911 0.2046 0.1462 0.9210 48120TIP3 OH2 9464 8.761 5.572 12.669 0.2205 0.0273 0.4985 48120TIP3 H1 9465 8.792 5.620 12.593 -0.0752 -0.7726 -0.1413 48120TIP3 H2 9466 8.667 5.563 12.656 0.1804 -0.1893 0.9142 48121TIP3 OH2 9467 3.639 8.870 10.515 0.0645 0.3713 0.3796 48121TIP3 H1 9468 3.734 8.876 10.518 0.0855 0.1267 0.2067 48121TIP3 H2 9469 3.611 8.880 10.607 0.2169 1.0211 0.3583 48122TIP3 OH2 9470 0.331 11.332 9.903 0.0309 0.8172 -0.4790 48122TIP3 H1 9471 0.419 11.295 9.903 -0.8866 -1.5818 -0.0372 48122TIP3 H2 9472 0.310 11.346 9.995 0.1656 2.0346 -0.6151 48123TIP3 OH2 9473 10.312 6.438 0.491 0.0492 0.1824 -0.0782 48123TIP3 H1 9474 10.330 6.369 0.555 2.6624 -0.6650 -1.5933 48123TIP3 H2 9475 10.347 6.518 0.531 2.0447 -0.4167 -0.5623 48124TIP3 OH2 9476 8.730 8.937 0.804 0.5351 0.2177 0.2874 48124TIP3 H1 9477 8.664 8.974 0.862 -0.7653 -0.6945 -0.5383 48124TIP3 H2 9478 8.814 8.957 0.845 -0.3236 0.0972 2.1629 48125TIP3 OH2 9479 2.421 12.168 12.321 -0.2352 -0.1614 0.0450 48125TIP3 H1 9480 2.344 12.163 12.378 0.5658 -0.9338 1.1092 48125TIP3 H2 9481 2.396 12.117 12.244 -0.2485 -1.8053 1.0840 48126TIP3 OH2 9482 7.151 0.127 11.304 0.0160 0.5336 0.1901 48126TIP3 H1 9483 7.067 0.169 11.324 1.1352 1.4874 3.6171 48126TIP3 H2 9484 7.135 0.034 11.316 -0.6864 0.6464 0.1926 48127TIP3 OH2 9485 7.917 5.077 2.852 0.1010 -0.4109 0.0945 48127TIP3 H1 9486 7.963 5.125 2.783 1.8261 -1.6911 0.2867 48127TIP3 H2 9487 7.981 5.070 2.923 -1.3269 0.0669 1.5005 48128TIP3 OH2 9488 0.994 4.750 4.638 0.4899 0.2406 0.0940 48128TIP3 H1 9489 0.962 4.724 4.725 -0.0938 0.5070 -0.0388 48128TIP3 H2 9490 0.939 4.824 4.613 0.2427 -0.2187 -0.7630 48129TIP3 OH2 9491 4.646 3.313 12.705 -0.2354 -0.0651 -0.0577 48129TIP3 H1 9492 4.565 3.334 12.752 -0.0720 0.9554 -0.2246 48129TIP3 H2 9493 4.618 3.257 12.633 -0.6903 -0.3597 0.3428 48130TIP3 OH2 9494 5.743 8.569 13.183 -0.1530 0.1649 -0.4063 48130TIP3 H1 9495 5.675 8.557 13.249 -0.8282 -0.9853 -1.2611 48130TIP3 H2 9496 5.697 8.561 13.100 0.9892 -0.4592 -1.0011 48131TIP3 OH2 9497 10.933 9.406 11.527 -0.0467 -0.4092 -0.0935 48131TIP3 H1 9498 10.967 9.399 11.616 -0.4115 -0.1762 0.0657 48131TIP3 H2 9499 10.997 9.360 11.473 1.1231 0.9799 0.0527 48132TIP3 OH2 9500 2.720 9.481 12.216 0.6795 0.3045 0.4426 48132TIP3 H1 9501 2.651 9.483 12.282 0.2641 0.3881 0.0047 48132TIP3 H2 9502 2.742 9.388 12.207 -0.7665 0.0551 -0.8542 48133TIP3 OH2 9503 10.334 10.217 1.039 0.0205 0.2414 0.5964 48133TIP3 H1 9504 10.403 10.168 1.083 0.4867 -2.4375 -2.7631 48133TIP3 H2 9505 10.256 10.162 1.048 -0.5341 0.9744 0.3694 48134TIP3 OH2 9506 2.210 11.767 12.649 -0.2997 0.0981 -0.4836 48134TIP3 H1 9507 2.223 11.858 12.621 0.4268 -0.1116 -0.8631 48134TIP3 H2 9508 2.280 11.753 12.714 0.7684 -0.7316 -1.7545 48135TIP3 OH2 9509 2.252 0.946 13.581 -0.2520 -0.1059 -0.2818 48135TIP3 H1 9510 2.326 0.931 13.523 -0.1686 -2.7466 0.4102 48135TIP3 H2 9511 2.177 0.907 13.535 -0.3957 -1.1940 0.8439 48136TIP3 OH2 9512 6.141 7.175 4.843 0.5591 0.8639 -0.4112 48136TIP3 H1 9513 6.179 7.250 4.797 1.4489 1.2386 0.8721 48136TIP3 H2 9514 6.207 7.150 4.906 0.4313 -1.2900 -1.0760 48137TIP3 OH2 9515 10.377 11.413 12.393 0.0086 0.8836 -0.6537 48137TIP3 H1 9516 10.450 11.470 12.365 2.3513 -0.3771 2.3891 48137TIP3 H2 9517 10.413 11.324 12.388 -2.0847 0.0110 -1.0498 48138TIP3 OH2 9518 3.169 2.369 11.266 -0.1202 0.3412 -0.0623 48138TIP3 H1 9519 3.223 2.370 11.345 -1.1921 1.7071 0.7096 48138TIP3 H2 9520 3.190 2.287 11.223 2.9937 1.0613 -0.1291 48139TIP3 OH2 9521 3.659 2.760 4.324 -0.5107 0.3227 -0.3569 48139TIP3 H1 9522 3.679 2.810 4.245 -0.1194 1.1830 0.2617 48139TIP3 H2 9523 3.703 2.809 4.394 -2.7129 0.9063 0.7139 48140TIP3 OH2 9524 12.217 6.557 11.226 -0.6944 -1.2553 0.7697 48140TIP3 H1 9525 12.248 6.495 11.291 2.3398 0.7765 1.4253 48140TIP3 H2 9526 0.019 6.628 11.227 -2.2376 0.3768 -2.2101 48141TIP3 OH2 9527 1.324 8.578 10.859 -0.7651 0.1247 0.2893 48141TIP3 H1 9528 1.389 8.526 10.813 -0.1661 -0.2870 1.5684 48141TIP3 H2 9529 1.267 8.514 10.902 -1.4668 0.4973 -0.0656 48142TIP3 OH2 9530 1.911 2.378 9.850 -0.0083 -0.1997 0.6500 48142TIP3 H1 9531 1.994 2.362 9.896 -0.1717 0.6476 1.2627 48142TIP3 H2 9532 1.912 2.315 9.777 2.3683 1.4799 -0.9230 48143TIP3 OH2 9533 4.992 3.073 0.942 0.0511 0.0456 -0.5610 48143TIP3 H1 9534 5.018 3.017 0.870 -1.6021 1.2065 -2.1508 48143TIP3 H2 9535 4.969 3.012 1.012 1.6271 -1.1022 -0.9895 48144TIP3 OH2 9536 10.291 4.082 2.497 -0.0998 0.4051 0.3251 48144TIP3 H1 9537 10.262 4.095 2.407 -1.9606 0.4473 0.8886 48144TIP3 H2 9538 10.335 3.997 2.497 -0.3777 0.2583 -0.5651 48145TIP3 OH2 9539 4.110 8.194 13.866 -0.1890 0.3572 0.0418 48145TIP3 H1 9540 4.030 8.171 13.819 -0.5077 2.6073 -0.6370 48145TIP3 H2 9541 4.088 8.185 13.959 -0.8588 -0.1748 -0.1720 48146TIP3 OH2 9542 8.775 2.939 14.186 -0.7513 -0.3838 -0.0902 48146TIP3 H1 9543 8.808 2.880 0.021 0.6172 -1.1023 -1.3173 48146TIP3 H2 9544 8.834 3.014 14.189 -1.0371 -0.1540 -0.1295 48147TIP3 OH2 9545 5.967 9.516 9.148 -0.2610 0.4341 0.9207 48147TIP3 H1 9546 5.877 9.484 9.159 -1.2033 2.2280 -0.9737 48147TIP3 H2 9547 5.962 9.577 9.074 2.6522 0.1528 0.3950 48148TIP3 OH2 9548 10.547 4.662 2.308 -0.2608 -0.2221 -0.6974 48148TIP3 H1 9549 10.453 4.648 2.320 0.0230 -1.9315 -0.1341 48148TIP3 H2 9550 10.587 4.614 2.381 1.0114 1.9450 0.1047 48149TIP3 OH2 9551 7.795 7.596 11.286 -0.0485 0.4278 -0.1281 48149TIP3 H1 9552 7.791 7.521 11.345 -2.0735 1.5367 1.2332 48149TIP3 H2 9553 7.774 7.559 11.200 1.8272 -1.0066 -0.0362 48150TIP3 OH2 9554 2.080 10.580 3.008 0.2339 -0.6023 0.2203 48150TIP3 H1 9555 2.026 10.605 2.933 2.1525 -1.3633 -1.4845 48150TIP3 H2 9556 2.043 10.631 3.081 -1.2538 0.7120 -1.3412 48151TIP3 OH2 9557 6.892 11.008 1.156 0.0919 0.3466 0.5308 48151TIP3 H1 9558 6.896 11.029 1.249 0.4183 1.3098 0.3085 48151TIP3 H2 9559 6.959 10.940 1.144 0.6839 0.8723 0.8299 48152TIP3 OH2 9560 3.994 11.494 11.388 -0.4046 -0.2581 0.1139 48152TIP3 H1 9561 4.035 11.422 11.340 0.3116 0.1278 0.1373 48152TIP3 H2 9562 3.991 11.464 11.479 1.0805 0.2494 0.3459 48153TIP3 OH2 9563 1.289 1.783 13.802 1.0185 0.3384 -0.1704 48153TIP3 H1 9564 1.273 1.706 13.747 0.7482 0.0453 0.3126 48153TIP3 H2 9565 1.381 1.774 13.829 1.4922 1.0707 -1.4703 48154TIP3 OH2 9566 7.593 12.120 12.853 0.2182 0.1347 -0.1188 48154TIP3 H1 9567 7.610 12.117 12.759 1.2718 0.1061 0.0608 48154TIP3 H2 9568 7.516 12.176 12.862 0.3257 0.4326 -0.9734 48155TIP3 OH2 9569 6.570 0.184 14.123 -0.1992 0.7752 -0.0670 48155TIP3 H1 9570 6.586 0.138 14.205 -0.2243 1.8622 0.5552 48155TIP3 H2 9571 6.612 0.129 14.056 -1.8653 -1.1585 0.3883 48156TIP3 OH2 9572 9.723 12.152 9.494 -0.6808 -0.6650 0.2516 48156TIP3 H1 9573 9.764 12.144 9.580 -1.6476 -0.4092 0.7532 48156TIP3 H2 9574 9.675 12.235 9.498 0.6447 0.2052 -1.1486 48157TIP3 OH2 9575 10.810 7.964 3.263 0.2349 0.4427 -0.2005 48157TIP3 H1 9576 10.733 7.996 3.311 0.8388 0.0947 1.0308 48157TIP3 H2 9577 10.784 7.877 3.233 -0.6644 1.2132 -1.7864 48158TIP3 OH2 9578 0.793 3.883 9.347 0.2863 0.0037 -0.2266 48158TIP3 H1 9579 0.765 3.965 9.307 -2.3683 -0.4771 0.3999 48158TIP3 H2 9580 0.855 3.845 9.285 2.7069 3.0464 0.1052 48159TIP3 OH2 9581 11.203 7.835 9.849 -0.2375 -0.6280 -0.2148 48159TIP3 H1 9582 11.278 7.777 9.837 0.6313 0.6107 -1.0097 48159TIP3 H2 9583 11.198 7.848 9.944 1.6909 0.6558 -0.2310 48160TIP3 OH2 9584 0.493 6.430 13.576 0.0736 -0.1382 -0.0516 48160TIP3 H1 9585 0.451 6.515 13.568 0.6346 0.2962 1.2743 48160TIP3 H2 9586 0.582 6.450 13.605 0.5658 -1.1260 -0.8213 48161TIP3 OH2 9587 1.702 4.724 9.998 0.4652 0.2233 -0.1709 48161TIP3 H1 9588 1.631 4.665 9.974 0.6879 0.3046 -1.0641 48161TIP3 H2 9589 1.718 4.707 10.091 -0.4414 -0.0810 -0.0702 48162TIP3 OH2 9590 1.946 6.012 4.925 0.7206 0.7971 -0.0059 48162TIP3 H1 9591 1.947 6.043 5.015 -0.3912 -0.3045 0.3949 48162TIP3 H2 9592 1.940 6.093 4.873 1.6469 1.4569 0.8654 48163TIP3 OH2 9593 11.272 2.474 13.177 -0.5218 0.3546 0.0116 48163TIP3 H1 9594 11.310 2.428 13.252 0.0119 1.7032 0.6154 48163TIP3 H2 9595 11.221 2.408 13.131 -0.4949 -0.6141 1.3173 48164TIP3 OH2 9596 10.994 11.558 11.061 -0.0041 -0.1735 -0.0217 48164TIP3 H1 9597 10.989 11.462 11.054 0.4648 -0.1404 -0.8386 48164TIP3 H2 9598 10.911 11.582 11.102 0.3036 -1.0138 1.1529 48165TIP3 OH2 9599 3.923 8.067 12.633 -0.4354 0.2151 -0.9684 48165TIP3 H1 9600 3.896 8.089 12.722 -3.2841 -1.7095 -1.2232 48165TIP3 H2 9601 3.848 8.094 12.578 -0.0379 -1.3538 -2.3692 48166TIP3 OH2 9602 0.122 2.410 2.331 0.0437 -0.1326 0.0100 48166TIP3 H1 9603 0.171 2.470 2.275 1.0666 -1.3318 -0.4278 48166TIP3 H2 9604 0.103 2.335 2.275 1.7876 -1.7213 1.4148 48167TIP3 OH2 9605 6.661 9.523 10.279 0.5121 -0.1290 -0.4352 48167TIP3 H1 9606 6.621 9.504 10.364 -0.5831 -0.1007 -0.9257 48167TIP3 H2 9607 6.646 9.616 10.265 1.2748 0.0075 -0.3694 48168TIP3 OH2 9608 8.162 9.774 1.793 -0.3170 0.0463 0.0194 48168TIP3 H1 9609 8.150 9.816 1.708 0.4785 1.6374 0.6414 48168TIP3 H2 9610 8.104 9.823 1.852 -0.4100 -0.6442 0.5128 48169TIP3 OH2 9611 3.084 9.279 10.490 -0.3728 0.9399 0.0174 48169TIP3 H1 9612 3.140 9.345 10.532 -1.0996 1.8381 -0.3878 48169TIP3 H2 9613 3.127 9.261 10.406 1.2625 -1.0999 1.1881 48170TIP3 OH2 9614 7.546 0.741 9.594 -0.1630 -0.1881 0.4714 48170TIP3 H1 9615 7.558 0.803 9.522 -1.3089 -0.6853 -0.1613 48170TIP3 H2 9616 7.523 0.796 9.669 0.8831 0.3194 0.4388 48171TIP3 OH2 9617 1.018 7.459 1.846 0.4515 -0.2962 -0.6460 48171TIP3 H1 9618 0.990 7.375 1.812 1.9333 -1.1274 0.1005 48171TIP3 H2 9619 1.035 7.512 1.768 3.5286 -2.0674 -1.3471 48172TIP3 OH2 9620 9.493 2.020 10.391 0.8260 0.2114 0.2957 48172TIP3 H1 9621 9.525 2.007 10.481 1.1001 1.7877 0.4508 48172TIP3 H2 9622 9.524 1.943 10.343 -0.5362 -1.3922 1.8394 48173TIP3 OH2 9623 7.282 2.396 0.146 -0.8351 -0.4713 0.7472 48173TIP3 H1 9624 7.301 2.305 0.169 1.1288 -0.6518 -1.2283 48173TIP3 H2 9625 7.217 2.390 0.076 -0.5108 -0.3724 0.4358 48174TIP3 OH2 9626 3.891 2.664 0.960 -0.5354 0.0747 0.0190 48174TIP3 H1 9627 3.972 2.715 0.952 -0.9918 0.9699 0.9272 48174TIP3 H2 9628 3.864 2.647 0.869 0.7910 -0.4568 -0.2951 48175TIP3 OH2 9629 7.241 1.087 11.043 0.0419 0.8877 -0.5929 48175TIP3 H1 9630 7.198 1.031 10.978 -1.4167 0.3869 0.7249 48175TIP3 H2 9631 7.232 1.039 11.126 1.2834 1.7872 0.0918 48176TIP3 OH2 9632 11.281 7.455 0.082 -0.1167 0.2793 0.5129 48176TIP3 H1 9633 11.277 7.551 0.081 3.4563 0.6197 1.4339 48176TIP3 H2 9634 11.321 7.432 14.231 1.0423 -0.1384 1.1485 48177TIP3 OH2 9635 0.455 3.668 3.221 0.4135 -0.0115 0.0134 48177TIP3 H1 9636 0.532 3.638 3.173 0.1012 0.1303 -0.5903 48177TIP3 H2 9637 0.436 3.755 3.183 -1.7781 -1.2226 -1.9591 48178TIP3 OH2 9638 1.891 3.511 4.297 0.0213 -0.3884 0.2483 48178TIP3 H1 9639 1.899 3.519 4.201 -1.0465 -0.9065 0.1075 48178TIP3 H2 9640 1.900 3.601 4.328 0.5650 -0.2326 -0.3158 48179TIP3 OH2 9641 10.157 2.342 0.642 0.1519 -0.8880 -0.5889 48179TIP3 H1 9642 10.109 2.302 0.714 1.5306 1.7809 2.0285 48179TIP3 H2 9643 10.152 2.436 0.659 0.3283 -0.0869 -4.1966 48180TIP3 OH2 9644 0.693 2.177 10.245 -0.5208 0.5170 0.2169 48180TIP3 H1 9645 0.650 2.190 10.329 0.6993 -1.3598 1.2233 48180TIP3 H2 9646 0.782 2.149 10.268 -0.6931 -1.8856 -1.5965 48181TIP3 OH2 9647 2.350 0.102 2.780 0.0296 0.4625 -0.1579 48181TIP3 H1 9648 2.359 0.019 2.733 -2.0117 -0.0279 0.2571 48181TIP3 H2 9649 2.352 0.077 2.872 1.7126 1.1773 0.0430 48182TIP3 OH2 9650 11.849 8.818 2.245 0.6010 0.3848 -0.1415 48182TIP3 H1 9651 11.872 8.747 2.185 -1.2027 -0.7484 0.4350 48182TIP3 H2 9652 11.886 8.792 2.329 0.1379 0.2324 0.0177 48183TIP3 OH2 9653 8.303 6.620 12.628 0.1634 -0.0425 -0.4820 48183TIP3 H1 9654 8.251 6.540 12.638 -1.3124 0.9567 0.1303 48183TIP3 H2 9655 8.378 6.607 12.685 0.2228 -1.2089 -0.8017 48184TIP3 OH2 9656 9.480 10.295 9.465 -0.2492 0.0564 -0.1940 48184TIP3 H1 9657 9.556 10.314 9.520 0.4570 -0.5961 -0.9113 48184TIP3 H2 9658 9.408 10.285 9.526 0.8913 -2.7184 0.8425 48185TIP3 OH2 9659 0.990 4.867 1.793 -0.3705 0.2321 -0.7702 48185TIP3 H1 9660 0.898 4.893 1.801 -0.0593 0.8555 1.8668 48185TIP3 H2 9661 0.988 4.772 1.796 -0.8218 0.2270 3.0043 48186TIP3 OH2 9662 12.197 0.955 12.257 0.1089 -0.3673 -0.1948 48186TIP3 H1 9663 12.133 0.974 12.326 0.5400 0.0513 0.0951 48186TIP3 H2 9664 12.181 1.022 12.190 1.3190 0.7697 0.6162 48187TIP3 OH2 9665 4.179 1.434 2.470 -0.0357 -0.3558 0.2600 48187TIP3 H1 9666 4.225 1.352 2.451 -0.6348 -0.6872 0.2190 48187TIP3 H2 9667 4.103 1.407 2.522 0.7366 0.3668 1.8246 48188TIP3 OH2 9668 10.287 0.496 3.884 -0.3364 0.0403 -0.0511 48188TIP3 H1 9669 10.373 0.534 3.902 -0.0003 -0.4868 -0.5230 48188TIP3 H2 9670 10.226 0.570 3.888 0.3141 0.6379 -0.9927 48189TIP3 OH2 9671 5.270 10.509 10.487 -0.1510 0.3798 0.6138 48189TIP3 H1 9672 5.290 10.447 10.417 1.1770 0.6612 0.7270 48189TIP3 H2 9673 5.248 10.590 10.441 -0.9929 0.0888 0.4900 48190TIP3 OH2 9674 8.851 8.353 2.689 0.0710 0.0460 -0.2812 48190TIP3 H1 9675 8.924 8.414 2.692 0.3181 -0.2332 -0.5071 48190TIP3 H2 9676 8.881 8.277 2.738 -0.0215 -0.1201 -0.4793 48191TIP3 OH2 9677 0.060 1.918 4.717 0.3360 -0.0070 0.3998 48191TIP3 H1 9678 0.062 1.971 4.637 1.4260 1.3819 1.2906 48191TIP3 H2 9679 12.251 1.956 4.769 -1.2104 -1.6955 -0.3436 48192TIP3 OH2 9680 0.919 10.057 0.693 0.3375 -0.5666 -0.0211 48192TIP3 H1 9681 0.950 10.147 0.684 -2.3164 0.3607 -0.8876 48192TIP3 H2 9682 0.879 10.053 0.780 -0.7570 -0.4657 -0.5042 48193TIP3 OH2 9683 10.459 9.648 13.901 -0.4014 0.4046 -0.1056 48193TIP3 H1 9684 10.375 9.628 13.859 -0.5621 -0.9998 0.8079 48193TIP3 H2 9685 10.523 9.641 13.830 -0.8480 -0.3527 -0.4474 48194TIP3 OH2 9686 4.239 6.868 13.154 0.4090 -0.0956 -0.6463 48194TIP3 H1 9687 4.232 6.773 13.145 1.5561 -0.1748 -0.8393 48194TIP3 H2 9688 4.323 6.882 13.196 0.5088 0.8585 -1.1347 48195TIP3 OH2 9689 12.216 3.766 10.572 0.8779 0.3335 0.2627 48195TIP3 H1 9690 12.175 3.703 10.631 0.4635 -0.3223 -0.7001 48195TIP3 H2 9691 12.251 3.713 10.500 3.4885 0.8527 1.0275 48196TIP3 OH2 9692 7.551 8.760 11.673 -0.4548 0.2045 -0.3479 48196TIP3 H1 9693 7.589 8.770 11.761 0.3878 -0.1152 -0.6582 48196TIP3 H2 9694 7.542 8.849 11.640 0.1646 0.2821 -0.3167 48197TIP3 OH2 9695 6.869 8.401 1.835 0.0462 -0.0569 -0.3504 48197TIP3 H1 9696 6.884 8.458 1.759 1.2382 -1.2728 -1.0684 48197TIP3 H2 9697 6.949 8.409 1.887 0.8891 -2.1151 -1.2069 48198TIP3 OH2 9698 0.554 11.809 13.583 0.1764 -0.4029 0.4156 48198TIP3 H1 9699 0.548 11.791 13.677 -0.2547 -0.3869 0.3922 48198TIP3 H2 9700 0.491 11.750 13.542 0.7193 -0.7647 0.0848 48199TIP3 OH2 9701 11.012 3.949 1.289 0.5559 0.0549 0.1419 48199TIP3 H1 9702 10.927 3.982 1.317 1.5810 3.0276 0.0531 48199TIP3 H2 9703 11.008 3.950 1.193 0.3187 -0.9508 0.1295 48200TIP3 OH2 9704 7.905 11.823 3.689 -0.0683 0.4928 -0.0252 48200TIP3 H1 9705 7.940 11.879 3.620 -1.0238 2.2798 0.8720 48200TIP3 H2 9706 7.822 11.790 3.654 0.5455 -0.5108 -0.5951 48201TIP3 OH2 9707 9.191 9.001 4.763 0.0699 -0.5523 -0.6246 48201TIP3 H1 9708 9.135 8.930 4.793 -0.7846 -0.4215 -1.8166 48201TIP3 H2 9709 9.251 8.960 4.700 -1.4852 -0.0179 -2.5730 48202TIP3 OH2 9710 11.845 7.429 1.968 1.0173 -0.0767 -0.1053 48202TIP3 H1 9711 11.912 7.365 1.944 -1.1731 -1.9287 -1.7326 48202TIP3 H2 9712 11.826 7.411 2.060 2.1212 -0.0969 0.1294 48203TIP3 OH2 9713 11.110 11.010 13.456 -0.1803 -0.1417 0.2263 48203TIP3 H1 9714 11.016 11.025 13.448 -0.0974 0.0244 -0.4525 48203TIP3 H2 9715 11.130 10.944 13.390 0.6403 1.8200 -1.5891 48204TIP3 OH2 9716 6.349 3.000 0.761 -0.1286 0.5562 0.4850 48204TIP3 H1 9717 6.442 2.988 0.777 0.2229 0.0640 -1.5641 48204TIP3 H2 9718 6.312 2.912 0.765 -0.1342 0.4946 -0.5663 48205TIP3 OH2 9719 11.364 6.091 2.677 0.2001 -0.0554 0.5998 48205TIP3 H1 9720 11.371 6.158 2.744 0.5545 0.2050 0.3041 48205TIP3 H2 9721 11.279 6.107 2.636 0.3996 0.3808 0.3535 48206TIP3 OH2 9722 1.131 7.860 0.857 0.3772 0.1757 -0.2722 48206TIP3 H1 9723 1.079 7.781 0.871 -2.5496 1.9546 -0.1458 48206TIP3 H2 9724 1.171 7.878 0.942 -0.8634 0.0592 0.3643 48207TIP3 OH2 9725 2.404 2.004 13.969 -0.2055 -0.4814 -0.2241 48207TIP3 H1 9726 2.333 2.056 13.932 -1.8630 -1.0714 1.9061 48207TIP3 H2 9727 2.380 1.913 13.948 -0.3557 -0.7124 0.9078 48208TIP3 OH2 9728 7.074 10.451 10.597 -0.2648 0.1152 -0.3993 48208TIP3 H1 9729 7.103 10.491 10.679 0.0308 -0.4416 -0.2277 48208TIP3 H2 9730 6.980 10.440 10.607 -0.1244 -0.6256 0.1697 48209TIP3 OH2 9731 3.131 10.817 12.740 0.3169 -0.2782 -0.6517 48209TIP3 H1 9732 3.084 10.884 12.789 1.1238 -0.5340 0.4927 48209TIP3 H2 9733 3.219 10.817 12.777 0.9086 -0.6008 -1.9865 48210TIP3 OH2 9734 8.134 4.108 4.114 -0.0189 0.4886 0.6500 48210TIP3 H1 9735 8.191 4.056 4.058 -0.0186 1.0239 0.1535 48210TIP3 H2 9736 8.082 4.162 4.054 -0.5703 0.5016 1.1254 48211TIP3 OH2 9737 8.717 5.352 14.226 -0.0211 -0.6215 -0.1529 48211TIP3 H1 9738 8.744 5.277 14.173 0.9945 0.3859 -1.1449 48211TIP3 H2 9739 8.656 5.400 14.170 1.2035 0.5515 -0.5480 48212TIP3 OH2 9740 6.069 11.323 1.091 0.1815 -0.5054 -0.4933 48212TIP3 H1 9741 5.999 11.351 1.032 0.6367 -0.8165 -1.2057 48212TIP3 H2 9742 6.124 11.266 1.036 0.7413 -0.6156 0.1755 48213TIP3 OH2 9743 12.127 3.710 13.309 -0.2568 0.1882 -0.0355 48213TIP3 H1 9744 12.086 3.646 13.367 1.8146 -0.5471 0.7184 48213TIP3 H2 9745 12.214 3.675 13.292 0.7636 2.5146 -0.0559 48214TIP3 OH2 9746 6.667 1.613 0.529 -0.8299 -0.5089 -0.4368 48214TIP3 H1 9747 6.702 1.524 0.527 0.8764 0.1376 -2.0722 48214TIP3 H2 9748 6.736 1.665 0.572 -0.4210 0.5000 -2.2099 48215TIP3 OH2 9749 5.883 10.016 5.810 0.0954 0.0196 0.1606 48215TIP3 H1 9750 5.933 10.060 5.741 -0.5243 -0.3539 -0.5366 48215TIP3 H2 9751 5.935 9.939 5.832 -0.2119 -0.4248 -0.6364 48216TIP3 OH2 9752 1.768 5.790 11.128 0.0702 0.0188 -0.1991 48216TIP3 H1 9753 1.680 5.817 11.100 0.1953 0.0504 -0.5647 48216TIP3 H2 9754 1.780 5.833 11.213 -0.6583 -0.7880 0.3274 48217TIP3 OH2 9755 3.557 8.694 11.951 0.3797 0.1717 -0.3863 48217TIP3 H1 9756 3.481 8.677 12.007 0.6677 0.3607 0.0580 48217TIP3 H2 9757 3.558 8.620 11.890 -0.3353 0.3185 -0.5873 48218TIP3 OH2 9758 8.067 12.015 0.729 -0.5010 0.4560 0.8232 48218TIP3 H1 9759 7.975 11.992 0.737 -0.5887 1.0648 1.7824 48218TIP3 H2 9760 8.108 11.980 0.808 0.1606 -0.0832 0.2566 48219TIP3 OH2 9761 8.773 5.076 1.081 1.0989 0.0279 0.3211 48219TIP3 H1 9762 8.785 5.169 1.103 2.0782 0.1274 -0.5387 48219TIP3 H2 9763 8.840 5.031 1.131 1.5164 -0.0530 -0.3002 48220TIP3 OH2 9764 5.821 9.475 3.687 0.1125 0.1493 -0.0941 48220TIP3 H1 9765 5.847 9.524 3.608 0.6723 0.0849 0.0483 48220TIP3 H2 9766 5.899 9.425 3.711 -0.2076 -0.2010 0.2267 48221TIP3 OH2 9767 2.969 2.108 8.697 -0.3850 -0.0479 -0.1107 48221TIP3 H1 9768 2.949 2.118 8.790 2.3450 -1.4733 0.7279 48221TIP3 H2 9769 2.997 2.195 8.669 -1.3952 0.4282 0.3044 48222TIP3 OH2 9770 2.962 2.058 4.705 0.2353 -0.4593 0.6161 48222TIP3 H1 9771 2.964 2.097 4.617 -0.4211 -3.1098 -0.6911 48222TIP3 H2 9772 2.922 2.125 4.760 0.4689 1.2097 -1.1199 48223TIP3 OH2 9773 11.726 11.999 13.864 0.7872 0.0771 -0.2798 48223TIP3 H1 9774 11.781 12.011 13.787 1.2360 0.3543 0.0807 48223TIP3 H2 9775 11.760 11.920 13.906 2.0044 1.1444 0.8387 48224TIP3 OH2 9776 11.524 11.367 0.888 -0.3604 0.3907 0.0092 48224TIP3 H1 9777 11.595 11.363 0.952 -0.8454 0.8644 0.5865 48224TIP3 H2 9778 11.547 11.300 0.824 1.3439 1.4768 -0.5978 48225TIP3 OH2 9779 11.515 12.204 12.504 0.1122 0.2505 -0.1424 48225TIP3 H1 9780 11.454 12.245 12.566 0.2518 0.6240 -0.2540 48225TIP3 H2 9781 11.460 12.144 12.453 0.2220 -1.1138 1.2443 48226TIP3 OH2 9782 4.684 8.457 2.494 0.7294 0.3317 0.0550 48226TIP3 H1 9783 4.707 8.518 2.565 1.0250 0.9466 -0.5662 48226TIP3 H2 9784 4.607 8.496 2.453 -0.3296 -0.7566 0.9230 48227TIP3 OH2 9785 7.537 10.675 9.804 0.2081 0.5247 0.1315 48227TIP3 H1 9786 7.613 10.623 9.779 -0.2564 -1.3240 2.2411 48227TIP3 H2 9787 7.524 10.655 9.897 -2.3961 1.3547 0.0179 48228TIP3 OH2 9788 3.724 12.156 4.135 -0.3410 0.2379 0.3016 48228TIP3 H1 9789 3.770 12.239 4.138 -0.1544 0.1104 1.4468 48228TIP3 H2 9790 3.768 12.106 4.066 -0.8653 1.3020 -0.8348 48229TIP3 OH2 9791 11.750 5.767 9.275 1.1003 0.0516 -0.0321 48229TIP3 H1 9792 11.753 5.782 9.181 -0.5051 -0.3868 -0.1844 48229TIP3 H2 9793 11.817 5.701 9.292 0.6781 -0.6474 -1.0379 48230TIP3 OH2 9794 7.956 7.292 8.993 -0.5530 -0.1166 0.2207 48230TIP3 H1 9795 7.988 7.211 9.032 -1.1020 -0.3385 0.2121 48230TIP3 H2 9796 7.937 7.269 8.902 1.9250 0.6919 -0.6009 48231TIP3 OH2 9797 6.532 4.838 4.120 -0.0527 -0.5476 0.7225 48231TIP3 H1 9798 6.579 4.757 4.097 -0.6061 -0.5856 -0.3217 48231TIP3 H2 9799 6.446 4.808 4.151 0.7249 -0.5125 3.1486 48232TIP3 OH2 9800 5.043 8.851 9.012 -0.1998 0.5099 -0.2303 48232TIP3 H1 9801 5.005 8.826 9.096 -0.0669 -1.1769 -0.6441 48232TIP3 H2 9802 4.977 8.907 8.971 -0.6532 0.5865 0.5883 48233TIP3 OH2 9803 4.824 10.880 2.727 -0.1407 -0.2467 0.1802 48233TIP3 H1 9804 4.779 10.799 2.753 -0.7123 -0.0432 -0.1619 48233TIP3 H2 9805 4.870 10.907 2.806 -0.6926 -0.4140 0.5701 48234TIP3 OH2 9806 5.682 4.062 4.180 -0.4199 0.1690 0.8073 48234TIP3 H1 9807 5.699 4.095 4.092 1.3683 -1.2136 0.5730 48234TIP3 H2 9808 5.593 4.029 4.177 -1.2513 2.3302 0.2551 48235TIP3 OH2 9809 11.743 7.169 11.965 -0.4321 -0.2739 -0.3777 48235TIP3 H1 9810 11.704 7.104 11.906 -2.3868 0.2622 0.2462 48235TIP3 H2 9811 11.797 7.117 12.025 -0.9136 -1.1618 -0.6949 48236TIP3 OH2 9812 7.039 8.477 13.515 0.0367 0.3566 -0.5831 48236TIP3 H1 9813 7.119 8.434 13.484 1.6764 1.2359 2.0697 48236TIP3 H2 9814 7.018 8.432 13.597 -0.5494 1.9003 0.1607 48237TIP3 OH2 9815 1.690 2.067 13.051 0.1912 0.0383 -0.2453 48237TIP3 H1 9816 1.713 2.099 12.963 1.1094 -2.3609 -0.9446 48237TIP3 H2 9817 1.595 2.063 13.050 0.1688 0.4609 -0.9708 48238TIP3 OH2 9818 8.476 4.538 1.286 -0.0110 0.0375 0.0541 48238TIP3 H1 9819 8.455 4.625 1.321 2.0996 0.9516 -0.7714 48238TIP3 H2 9820 8.512 4.556 1.199 -0.3422 -1.7586 -0.4805 48239TIP3 OH2 9821 0.455 10.717 0.577 -0.5662 0.7933 -0.3917 48239TIP3 H1 9822 0.455 10.681 0.488 2.2698 -0.2242 -0.0840 48239TIP3 H2 9823 0.367 10.698 0.610 -1.1810 -0.2473 -2.4256 48240TIP3 OH2 9824 4.809 3.087 10.434 -0.5638 0.6834 0.1640 48240TIP3 H1 9825 4.847 3.120 10.515 -0.7720 -1.0182 0.9784 48240TIP3 H2 9826 4.881 3.088 10.371 0.1207 0.1108 0.9295 48241TIP3 OH2 9827 5.612 9.688 2.171 0.2814 -0.3175 -0.1106 48241TIP3 H1 9828 5.652 9.673 2.257 -2.0851 -1.1094 0.9568 48241TIP3 H2 9829 5.542 9.622 2.166 -1.7904 1.8002 -1.1634 48242TIP3 OH2 9830 2.767 2.067 3.243 -0.1256 0.1493 0.5929 48242TIP3 H1 9831 2.849 2.113 3.223 0.0291 0.6005 2.1611 48242TIP3 H2 9832 2.773 1.985 3.193 0.2545 1.1478 -1.0902 48243TIP3 OH2 9833 2.209 2.541 12.899 -0.9668 0.6171 -0.0611 48243TIP3 H1 9834 2.299 2.518 12.876 -0.5680 1.8576 0.1631 48243TIP3 H2 9835 2.155 2.498 12.833 -0.3343 -1.2746 0.5776 48244TIP3 OH2 9836 4.079 10.002 11.045 -0.3021 -0.3457 0.1382 48244TIP3 H1 9837 4.138 9.987 10.971 0.0414 2.2318 -0.2266 48244TIP3 H2 9838 4.100 9.933 11.108 1.1009 -1.1567 -1.1572 48245TIP3 OH2 9839 5.098 8.614 13.378 0.3993 -0.7409 0.1162 48245TIP3 H1 9840 5.033 8.673 13.417 1.0618 0.8880 -1.1161 48245TIP3 H2 9841 5.170 8.614 13.440 -0.2228 -1.5121 0.8618 48246TIP3 OH2 9842 2.563 2.428 10.010 0.6663 -0.7715 -0.0780 48246TIP3 H1 9843 2.560 2.480 9.930 -1.1254 0.0886 0.4764 48246TIP3 H2 9844 2.512 2.350 9.990 -0.9862 0.0761 0.5611 48247TIP3 OH2 9845 8.602 7.256 11.016 0.2122 0.4641 -0.3003 48247TIP3 H1 9846 8.647 7.178 11.050 1.0378 1.6572 1.4428 48247TIP3 H2 9847 8.666 7.326 11.023 -0.5035 1.3207 -1.9135 48248TIP3 OH2 9848 3.205 3.613 12.388 0.2356 0.3841 0.3831 48248TIP3 H1 9849 3.216 3.676 12.459 -0.4121 0.7267 0.1880 48248TIP3 H2 9850 3.264 3.644 12.319 0.1784 0.5810 0.4214 48249TIP3 OH2 9851 3.072 1.584 9.948 0.6196 -0.1761 -0.2029 48249TIP3 H1 9852 3.122 1.567 9.869 1.8403 0.4329 0.4048 48249TIP3 H2 9853 3.088 1.508 10.004 -1.1919 -1.1700 -0.9593 48250TIP3 OH2 9854 11.397 0.259 13.694 0.3772 -0.0618 0.0953 48250TIP3 H1 9855 11.402 0.270 13.599 0.0452 -0.9697 -0.0471 48250TIP3 H2 9856 11.430 0.170 13.709 -1.4297 -0.6985 0.6023 48251TIP3 OH2 9857 8.098 9.614 5.107 0.4171 0.4903 -0.3291 48251TIP3 H1 9858 8.115 9.707 5.093 1.2753 0.2824 -0.7263 48251TIP3 H2 9859 8.156 9.590 5.180 -1.0986 0.6545 1.0000 48252TIP3 OH2 9860 3.590 12.007 1.104 0.4006 -0.5444 -0.1888 48252TIP3 H1 9861 3.628 12.054 1.178 -1.6215 0.3536 0.3757 48252TIP3 H2 9862 3.525 12.068 1.068 -1.0565 -2.2117 -0.5659 48253TIP3 OH2 9863 8.517 12.146 9.185 -0.0237 -0.0682 -0.3687 48253TIP3 H1 9864 8.542 12.070 9.238 0.1943 0.9241 1.0303 48253TIP3 H2 9865 8.532 12.119 9.095 1.0500 -1.3249 0.1503 48254TIP3 OH2 9866 9.513 2.874 10.089 0.7950 -0.9356 -0.0144 48254TIP3 H1 9867 9.419 2.860 10.076 0.6377 -0.2812 0.3382 48254TIP3 H2 9868 9.522 2.886 10.184 1.3997 -2.1159 0.0899 48255TIP3 OH2 9869 3.001 2.242 4.467 0.1534 -1.1295 0.5283 48255TIP3 H1 9870 3.045 2.326 4.453 0.5775 -1.2023 1.3326 48255TIP3 H2 9871 2.909 2.265 4.479 0.1951 -0.8285 0.2773 48256TIP3 OH2 9872 5.762 8.442 12.362 0.0896 -0.0198 0.3653 48256TIP3 H1 9873 5.839 8.499 12.361 0.4714 -0.5251 0.0272 48256TIP3 H2 9874 5.688 8.500 12.344 0.5488 0.2569 -0.7201 48257TIP3 OH2 9875 0.430 7.142 1.025 -0.1202 -0.3922 0.1499 48257TIP3 H1 9876 0.428 7.222 0.971 0.4725 -0.2557 0.3229 48257TIP3 H2 9877 0.443 7.174 1.114 1.5055 -0.7331 0.0661 48258TIP3 OH2 9878 6.712 10.747 8.943 0.3272 0.4227 -0.3046 48258TIP3 H1 9879 6.764 10.764 8.865 1.7219 2.2240 0.9210 48258TIP3 H2 9880 6.703 10.833 8.985 -3.1136 0.0788 -0.0818 48259TIP3 OH2 9881 9.575 4.675 4.559 0.0410 0.1073 -0.4407 48259TIP3 H1 9882 9.541 4.683 4.470 0.8008 2.6662 -0.5834 48259TIP3 H2 9883 9.497 4.667 4.614 -0.8227 3.2840 -0.9886 48260TIP3 OH2 9884 9.739 11.666 1.360 -0.7553 0.2979 0.5632 48260TIP3 H1 9885 9.740 11.707 1.273 -1.3677 -1.0993 -0.1342 48260TIP3 H2 9886 9.656 11.694 1.399 -2.2024 -1.8504 -0.7535 48261TIP3 OH2 9887 8.336 7.690 1.932 0.0252 0.0030 -0.0258 48261TIP3 H1 9888 8.335 7.675 1.838 -0.3320 1.2397 -0.2336 48261TIP3 H2 9889 8.426 7.715 1.952 0.5309 -1.8924 0.2618 48262TIP3 OH2 9890 11.367 5.342 3.049 -0.2630 0.2764 0.3011 48262TIP3 H1 9891 11.327 5.332 3.136 -0.4750 -3.4705 -0.0654 48262TIP3 H2 9892 11.460 5.326 3.064 -0.4267 -1.3359 -0.2106 48263TIP3 OH2 9893 4.800 8.114 0.896 0.1030 0.5953 0.6251 48263TIP3 H1 9894 4.821 8.144 0.984 1.2171 2.8366 -0.3232 48263TIP3 H2 9895 4.882 8.077 0.863 -0.1120 0.4292 0.2694 48264TIP3 OH2 9896 12.208 2.102 0.967 0.0855 0.0424 0.2210 48264TIP3 H1 9897 12.253 2.157 0.904 -0.4940 1.6995 1.1813 48264TIP3 H2 9898 12.230 2.140 1.052 0.1133 -1.5771 0.9680 48265TIP3 OH2 9899 1.787 9.126 10.233 0.2062 0.2231 0.0354 48265TIP3 H1 9900 1.710 9.180 10.248 -0.0796 0.1550 -1.0770 48265TIP3 H2 9901 1.812 9.145 10.143 1.5429 0.2976 0.4102 48266TIP3 OH2 9902 1.852 11.023 12.148 -0.1375 -0.0193 -0.5898 48266TIP3 H1 9903 1.878 11.076 12.072 -0.3863 0.8112 -0.1135 48266TIP3 H2 9904 1.927 11.026 12.207 0.2512 -1.0937 -1.0158 48267TIP3 OH2 9905 9.279 10.282 11.105 -0.7449 0.2646 -0.2636 48267TIP3 H1 9906 9.294 10.189 11.120 0.3000 0.4929 0.1381 48267TIP3 H2 9907 9.298 10.294 11.012 0.3824 0.3101 -0.0379 48268TIP3 OH2 9908 7.269 2.534 14.083 -0.3773 0.3609 -0.8775 48268TIP3 H1 9909 7.239 2.578 14.003 0.9857 1.6969 -0.6948 48268TIP3 H2 9910 7.275 2.604 14.148 1.6309 -0.1044 -0.5130 48269TIP3 OH2 9911 9.166 9.831 13.769 -0.3834 0.1248 0.2170 48269TIP3 H1 9912 9.110 9.757 13.792 -0.4027 -0.0863 -0.4734 48269TIP3 H2 9913 9.250 9.812 13.811 -0.1723 -0.6402 -0.5168 48270TIP3 OH2 9914 4.377 12.235 9.092 -0.3675 0.0400 0.0760 48270TIP3 H1 9915 4.331 12.169 9.144 0.6089 -0.8848 -0.2050 48270TIP3 H2 9916 4.335 0.056 9.116 0.4556 -0.2441 2.8531 48271TIP3 OH2 9917 6.424 7.656 13.817 -0.3984 -0.2383 0.2466 48271TIP3 H1 9918 6.492 7.637 13.881 -0.8459 -0.5944 0.6214 48271TIP3 H2 9919 6.385 7.571 13.797 -0.8236 -0.0184 0.1376 48272TIP3 OH2 9920 0.620 7.445 11.938 0.5600 -0.0080 0.7103 48272TIP3 H1 9921 0.567 7.404 11.869 2.5232 0.3690 -1.1463 48272TIP3 H2 9922 0.637 7.374 12.000 -0.0324 -0.7755 0.0299 48273TIP3 OH2 9923 10.483 2.735 5.018 0.8016 -0.0174 -0.4217 48273TIP3 H1 9924 10.561 2.682 5.036 0.6630 -0.2952 -0.6285 48273TIP3 H2 9925 10.464 2.779 5.101 1.2722 0.1761 -0.4136 48274TIP3 OH2 9926 2.519 11.900 10.107 0.2518 -0.3388 0.3353 48274TIP3 H1 9927 2.582 11.972 10.116 0.7792 -0.4393 -1.8882 48274TIP3 H2 9928 2.434 11.941 10.120 0.4503 1.0314 -1.9842 48275TIP3 OH2 9929 2.009 11.177 11.982 -0.7564 -0.7610 -0.7548 48275TIP3 H1 9930 2.070 11.249 11.999 1.7374 -2.8634 -0.2146 48275TIP3 H2 9931 2.039 11.139 11.900 -0.3897 -2.6815 0.2126 48276TIP3 OH2 9932 1.124 6.414 4.495 0.2744 0.4344 -0.3835 48276TIP3 H1 9933 1.114 6.401 4.589 -0.2314 -1.4725 -0.6571 48276TIP3 H2 9934 1.178 6.340 4.466 0.5374 1.0692 -1.5592 48277TIP3 OH2 9935 3.156 10.920 3.454 -0.2430 0.0091 -0.4179 48277TIP3 H1 9936 3.217 10.957 3.389 0.9831 -0.5716 0.3726 48277TIP3 H2 9937 3.084 10.885 3.402 0.7344 -0.4762 -1.4878 48278TIP3 OH2 9938 1.537 11.502 12.354 0.9564 -0.0779 -0.5755 48278TIP3 H1 9939 1.451 11.510 12.395 1.0625 0.1443 -0.3880 48278TIP3 H2 9940 1.577 11.588 12.366 0.2282 0.6628 -2.9276 48279TIP3 OH2 9941 4.944 10.531 1.898 -0.4931 0.0046 -0.1635 48279TIP3 H1 9942 4.981 10.544 1.986 1.5690 -2.1797 -0.5863 48279TIP3 H2 9943 4.866 10.586 1.896 -0.5644 0.1986 3.0139 48280TIP3 OH2 9944 10.809 9.556 4.062 0.3233 0.3389 0.2400 48280TIP3 H1 9945 10.815 9.610 4.140 2.5254 -0.5775 0.7714 48280TIP3 H2 9946 10.741 9.598 4.009 1.0114 2.8533 1.1983 48281TIP3 OH2 9947 5.207 8.772 9.994 0.5328 -0.2129 -0.4025 48281TIP3 H1 9948 5.218 8.694 10.049 1.2716 0.0030 -0.2354 48281TIP3 H2 9949 5.277 8.831 10.022 1.0863 -0.2046 -1.7531 48282TIP3 OH2 9950 7.630 3.971 0.322 -0.2643 -0.1373 -0.2955 48282TIP3 H1 9951 7.635 3.885 0.280 0.8999 -0.4515 0.4127 48282TIP3 H2 9952 7.542 4.003 0.302 0.1996 -0.2641 -2.9149 48283TIP3 OH2 9953 4.653 1.235 2.268 0.0670 -0.6472 0.7172 48283TIP3 H1 9954 4.712 1.175 2.223 -0.1715 -0.2037 -0.2011 48283TIP3 H2 9955 4.708 1.279 2.333 1.2758 1.1725 -1.3902 48284TIP3 OH2 9956 10.521 10.247 11.924 0.2816 -0.2357 0.0393 48284TIP3 H1 9957 10.507 10.212 12.013 1.3262 -1.6254 -0.3096 48284TIP3 H2 9958 10.576 10.324 11.937 2.2533 -1.6284 0.4951 48285TIP3 OH2 9959 10.006 12.099 13.232 0.4687 -0.1356 -0.7646 48285TIP3 H1 9960 10.081 12.046 13.259 1.8321 2.9687 2.1243 48285TIP3 H2 9961 9.932 12.061 13.280 0.4311 -2.0188 -2.1609 48286TIP3 OH2 9962 3.422 1.339 4.309 -0.1731 0.2263 0.7744 48286TIP3 H1 9963 3.454 1.429 4.296 -0.0136 -0.0997 -1.4844 48286TIP3 H2 9964 3.466 1.309 4.388 1.7833 1.2743 0.1462 48287TIP3 OH2 9965 4.097 7.924 11.614 0.0730 0.3903 -0.1605 48287TIP3 H1 9966 4.122 8.015 11.627 -0.7629 0.6211 -0.0773 48287TIP3 H2 9967 4.095 7.887 11.702 0.2890 0.3260 -0.1834 48288TIP3 OH2 9968 0.205 11.043 13.084 -0.0427 -0.7497 0.1131 48288TIP3 H1 9969 0.301 11.037 13.081 -0.0023 -0.2286 -2.1704 48288TIP3 H2 9970 0.187 11.128 13.123 0.5337 -0.0057 -1.1700 48289TIP3 OH2 9971 10.037 11.616 1.229 -0.4163 -0.1814 -0.0888 48289TIP3 H1 9972 10.043 11.697 1.280 3.9851 -0.4681 0.2000 48289TIP3 H2 9973 9.975 11.561 1.277 -1.8529 2.1441 0.8921 48290TIP3 OH2 9974 2.052 7.958 9.911 -0.1120 0.0611 0.2744 48290TIP3 H1 9975 1.982 7.897 9.888 0.9051 -1.3719 0.8741 48290TIP3 H2 9976 2.094 7.979 9.828 -0.0613 -0.5774 0.1333 48291TIP3 OH2 9977 10.521 0.794 1.706 0.4444 -0.1024 0.5342 48291TIP3 H1 9978 10.432 0.778 1.675 -0.1379 -1.1904 2.6113 48291TIP3 H2 9979 10.576 0.780 1.629 -1.1007 -0.3598 -0.5633 48292TIP3 OH2 9980 3.930 5.460 0.530 -0.1192 -0.4305 0.2926 48292TIP3 H1 9981 3.911 5.520 0.603 0.0787 0.5968 -0.4764 48292TIP3 H2 9982 4.025 5.465 0.520 -0.0875 -1.0003 0.3247 48293TIP3 OH2 9983 5.440 5.897 13.841 -0.1249 -0.1718 -0.1289 48293TIP3 H1 9984 5.415 5.988 13.830 0.0940 -0.0726 0.2043 48293TIP3 H2 9985 5.431 5.880 13.935 2.5892 0.3199 0.3039 48294TIP3 OH2 9986 11.145 0.793 10.080 0.1155 0.5350 -0.0026 48294TIP3 H1 9987 11.190 0.743 10.012 -0.1736 1.1106 -0.6312 48294TIP3 H2 9988 11.097 0.727 10.131 -0.0861 0.1450 -0.6800 48295TIP3 OH2 9989 10.488 5.196 4.661 0.0757 -0.0665 0.5892 48295TIP3 H1 9990 10.548 5.258 4.619 -1.3226 1.7130 1.0541 48295TIP3 H2 9991 10.478 5.229 4.750 -1.3100 -0.4951 0.6165 48296TIP3 OH2 9992 7.770 7.244 0.367 0.0482 -0.3124 -0.1871 48296TIP3 H1 9993 7.703 7.311 0.361 3.0435 2.9931 -0.3142 48296TIP3 H2 9994 7.789 7.237 0.461 1.1450 0.6672 -0.3099 48297TIP3 OH2 9995 6.793 1.232 11.772 -0.5564 0.7609 -1.0302 48297TIP3 H1 9996 6.716 1.230 11.829 0.5274 -1.4263 0.4685 48297TIP3 H2 9997 6.821 1.324 11.774 -1.6982 1.1150 0.3869 48298TIP3 OH2 9998 7.185 0.869 1.505 0.1886 0.6164 -0.3552 48298TIP3 H1 9999 7.123 0.918 1.559 -0.2006 0.9788 -1.1117 48298TIP3 H210000 7.158 0.778 1.516 -1.1258 0.8343 -1.4181 48299TIP3 OH210001 1.539 7.348 11.578 -0.2929 -0.3440 -0.3101 48299TIP3 H110002 1.578 7.381 11.658 -1.3328 -1.7751 0.8396 48299TIP3 H210003 1.450 7.383 11.578 -0.7834 -1.5163 -0.0411 48300TIP3 OH210004 6.275 6.180 0.260 0.6635 -0.2823 -0.0169 48300TIP3 H110005 6.307 6.100 0.218 2.0102 -0.6043 1.4757 48300TIP3 H210006 6.354 6.232 0.276 0.2751 -0.2756 2.2137 48301TIP3 OH210007 1.451 1.658 0.174 0.7472 -0.0560 0.5785 48301TIP3 H110008 1.388 1.726 0.150 2.7468 2.2834 1.3991 48301TIP3 H210009 1.505 1.646 0.096 0.6474 -0.4003 0.5614 48302TIP3 OH210010 1.837 2.418 1.403 0.2300 -0.4421 -0.3986 48302TIP3 H110011 1.885 2.359 1.460 1.0250 1.0733 0.5694 48302TIP3 H210012 1.904 2.467 1.356 -0.3461 0.9906 0.2145 48303TIP3 OH210013 10.930 3.201 11.015 0.0811 0.7626 0.8030 48303TIP3 H110014 10.893 3.212 11.102 -0.8995 -3.1297 1.0581 48303TIP3 H210015 11.005 3.142 11.028 -0.5984 -0.6084 -0.9892 48304TIP3 OH210016 5.362 6.490 3.532 -0.7037 0.0419 0.3805 48304TIP3 H110017 5.422 6.563 3.546 0.8403 -1.2882 1.1189 48304TIP3 H210018 5.281 6.530 3.500 0.8352 1.8410 -1.5312 48305TIP3 OH210019 8.968 2.838 2.136 0.0378 -0.0827 0.1780 48305TIP3 H110020 9.044 2.880 2.177 1.3899 -0.3525 -1.8739 48305TIP3 H210021 8.993 2.746 2.129 0.6133 0.1872 -2.5700 48306TIP3 OH210022 10.880 10.432 2.471 -0.2260 0.3348 -0.4116 48306TIP3 H110023 10.851 10.415 2.560 -0.5912 0.0079 -0.5903 48306TIP3 H210024 10.908 10.524 2.471 -1.6140 0.7828 -0.3289 48307TIP3 OH210025 1.243 1.539 1.227 0.3830 -0.6832 0.3325 48307TIP3 H110026 1.323 1.590 1.245 0.4154 -0.0606 -1.3802 48307TIP3 H210027 1.267 1.449 1.247 1.2008 -0.3750 0.7871 48308TIP3 OH210028 0.861 6.037 2.717 -0.1832 0.0944 -0.5460 48308TIP3 H110029 0.766 6.033 2.721 -0.2226 -0.5682 -1.6188 48308TIP3 H210030 0.885 6.114 2.768 -1.1026 -1.1080 1.8815 48309TIP3 OH210031 5.814 7.308 3.881 -0.1676 0.1714 -0.1179 48309TIP3 H110032 5.786 7.378 3.941 -1.2422 -0.1137 -0.2590 48309TIP3 H210033 5.772 7.331 3.798 -1.0383 -0.9604 -0.0097 48310TIP3 OH210034 10.465 10.259 8.474 0.2091 -0.1790 -0.3662 48310TIP3 H110035 10.524 10.327 8.506 0.6966 -0.7896 0.0473 48310TIP3 H210036 10.416 10.231 8.551 0.2253 -0.5092 -0.4754 48311TIP3 OH210037 4.068 11.747 12.981 -0.4701 -0.1338 0.1178 48311TIP3 H110038 4.077 11.708 12.893 -0.3676 -0.7586 0.3971 48311TIP3 H210039 3.984 11.714 13.012 -0.5554 0.1751 0.2122 48312TIP3 OH210040 6.947 9.496 11.337 0.4064 -0.0674 0.0890 48312TIP3 H110041 7.018 9.524 11.279 -0.0495 3.3016 0.9210 48312TIP3 H210042 6.991 9.474 11.420 0.6427 0.3960 0.0920 48313TIP3 OH210043 8.515 1.259 12.009 -0.3227 -0.2765 0.3509 48313TIP3 H110044 8.450 1.330 12.006 -0.5914 -0.5263 0.2188 48313TIP3 H210045 8.555 1.260 11.923 0.2745 0.2646 0.6206 48314TIP3 OH210046 5.066 6.697 11.267 0.6202 0.1822 -0.0414 48314TIP3 H110047 5.006 6.626 11.244 0.2527 -0.2513 1.9913 48314TIP3 H210048 5.151 6.669 11.234 -0.1065 0.4550 -2.3076 48315TIP3 OH210049 10.339 5.607 4.332 0.2241 0.1315 -0.8844 48315TIP3 H110050 10.347 5.614 4.427 -1.4151 1.2377 -0.7790 48315TIP3 H210051 10.253 5.565 4.319 -0.2054 1.2799 -1.8725 48316TIP3 OH210052 8.822 10.868 3.729 -0.3206 -0.1789 0.5928 48316TIP3 H110053 8.875 10.941 3.759 -0.5760 -0.4527 1.7706 48316TIP3 H210054 8.885 10.804 3.696 -0.1171 0.6881 -0.7671 48317TIP3 OH210055 10.334 11.386 4.269 -0.0320 0.1692 -0.0798 48317TIP3 H110056 10.292 11.303 4.291 -0.8271 0.5214 -0.2436 48317TIP3 H210057 10.268 11.435 4.220 -0.4209 1.8282 1.9756 48318TIP3 OH210058 11.421 6.925 5.545 -0.1727 -0.0440 -0.2269 48318TIP3 H110059 11.489 6.900 5.607 -0.6213 -0.2036 0.2059 48318TIP3 H210060 11.417 7.021 5.550 -1.1944 -0.1252 1.0712 48319TIP3 OH210061 11.883 4.700 10.049 -0.0641 -0.3285 -0.1434 48319TIP3 H110062 11.908 4.778 10.098 -1.5844 -0.6174 1.1817 48319TIP3 H210063 11.869 4.633 10.116 0.4647 -1.5314 -1.1940 48320TIP3 OH210064 2.608 10.225 10.414 -0.0140 -0.1261 -0.2627 48320TIP3 H110065 2.572 10.241 10.326 -1.0838 0.6653 0.2990 48320TIP3 H210066 2.568 10.292 10.469 -0.2136 -1.2805 1.0552 48321TIP3 OH210067 9.850 11.777 8.911 0.7602 0.0399 -0.1597 48321TIP3 H110068 9.860 11.870 8.931 -0.9321 0.0917 0.5807 48321TIP3 H210069 9.778 11.774 8.848 2.2412 -0.6242 -1.9206 48322TIP3 OH210070 0.618 3.298 4.876 -0.0794 0.3334 0.5072 48322TIP3 H110071 0.601 3.378 4.826 -2.9934 -1.1388 -1.0989 48322TIP3 H210072 0.638 3.232 4.810 0.8625 -0.6384 1.7148 48323TIP3 OH210073 2.986 1.996 1.792 0.2349 0.2028 0.7593 48323TIP3 H110074 3.035 2.077 1.778 -3.6537 2.7717 0.4681 48323TIP3 H210075 2.895 2.019 1.771 -1.2600 -4.0148 1.6446 48324TIP3 OH210076 10.969 2.444 12.841 0.0219 -0.2521 0.0727 48324TIP3 H110077 10.895 2.436 12.781 -0.9857 0.6923 1.1101 48324TIP3 H210078 10.976 2.358 12.882 -1.8335 0.1381 1.3736 48325TIP3 OH210079 3.523 6.717 5.543 0.1071 -0.5743 0.1242 48325TIP3 H110080 3.465 6.728 5.618 -1.3774 1.4934 -1.2302 48325TIP3 H210081 3.478 6.654 5.486 -2.3304 2.8243 -2.1014 48326TIP3 OH210082 3.926 4.537 11.236 -0.0414 0.2325 -0.2647 48326TIP3 H110083 3.845 4.495 11.205 0.3205 -0.4186 -0.3533 48326TIP3 H210084 3.977 4.552 11.156 0.1178 0.2147 -0.1661 48327TIP3 OH210085 5.061 0.602 0.409 -0.0093 0.4340 -0.3912 48327TIP3 H110086 5.058 0.612 0.505 -1.2795 -0.2548 -0.3288 48327TIP3 H210087 5.020 0.682 0.376 -0.7598 0.1031 -0.2912 48328TIP3 OH210088 3.414 3.748 1.960 -0.1747 -0.0845 0.0084 48328TIP3 H110089 3.459 3.812 1.904 1.2993 -0.3059 0.8765 48328TIP3 H210090 3.385 3.680 1.900 -1.1658 1.0525 -0.8422 48329TIP3 OH210091 11.763 1.120 11.157 0.3347 -0.1334 -0.6420 48329TIP3 H110092 11.770 1.027 11.178 2.8390 -0.1194 -1.1103 48329TIP3 H210093 11.839 1.138 11.101 -1.1068 1.8047 -2.1300 48330TIP3 OH210094 4.325 12.256 13.601 0.1992 -0.2898 -0.2925 48330TIP3 H110095 4.266 12.255 13.526 -0.0399 1.2033 -0.1612 48330TIP3 H210096 4.286 12.195 13.663 -0.1232 -0.8096 -0.9959 48331TIP3 OH210097 9.279 7.347 9.447 0.4117 0.1947 0.0196 48331TIP3 H110098 9.254 7.389 9.530 0.9121 -1.6206 1.1584 48331TIP3 H210099 9.364 7.307 9.466 1.1471 0.8184 -1.7987 48332TIP3 OH210100 0.765 1.564 12.155 -0.2015 -1.0721 0.0867 48332TIP3 H110101 0.783 1.471 12.141 -0.4170 -1.0806 -0.1513 48332TIP3 H210102 0.736 1.595 12.069 2.4158 -0.1807 -0.5705 48333TIP3 OH210103 3.607 3.000 12.285 -0.7798 0.0387 -0.3589 48333TIP3 H110104 3.605 3.092 12.310 0.4075 -0.2898 1.1068 48333TIP3 H210105 3.577 2.953 12.363 -1.7551 -0.8088 -1.2182 48334TIP3 OH210106 10.837 9.374 8.606 -0.3734 -0.0647 -0.0501 48334TIP3 H110107 10.839 9.451 8.663 -1.9307 -0.3846 0.4787 48334TIP3 H210108 10.899 9.394 8.536 0.4526 0.9736 0.9508 48335TIP3 OH210109 12.169 0.911 14.076 0.4757 0.5394 -0.6442 48335TIP3 H110110 12.216 0.951 14.148 -2.5606 0.8191 1.3658 48335TIP3 H210111 12.153 0.983 14.015 1.7293 0.6310 -0.8898 48336TIP3 OH210112 5.005 4.488 4.236 0.5483 0.2335 0.1506 48336TIP3 H110113 5.067 4.507 4.308 1.3793 -2.1804 0.1745 48336TIP3 H210114 5.046 4.416 4.188 -2.4675 -1.8711 0.4722 48337TIP3 OH210115 4.064 3.347 11.348 -0.0242 -0.4944 -0.3856 48337TIP3 H110116 4.104 3.403 11.281 -0.5108 -1.3586 -1.4298 48337TIP3 H210117 4.098 3.260 11.330 -1.4633 -1.0468 -0.5861 48338TIP3 OH210118 1.605 2.988 12.769 -0.7957 -0.2282 0.0170 48338TIP3 H110119 1.536 3.053 12.761 -0.6322 -0.2113 -1.6521 48338TIP3 H210120 1.638 2.976 12.680 1.1617 -0.4559 0.7098 48339TIP3 OH210121 8.733 0.155 2.793 -0.1116 0.0797 0.7335 48339TIP3 H110122 8.690 0.132 2.875 1.0230 1.1792 1.6692 48339TIP3 H210123 8.734 0.251 2.792 -1.1842 0.1266 -1.1618 48340TIP3 OH210124 2.124 2.493 1.025 0.4023 -0.5279 -0.2346 48340TIP3 H110125 2.154 2.530 0.942 -0.8200 -1.1436 -0.9892 48340TIP3 H210126 2.045 2.444 1.002 0.7473 -1.7881 1.0754 48341TIP3 OH210127 12.221 1.988 9.942 0.5023 -0.2837 -0.0571 48341TIP3 H110128 0.015 2.064 9.961 -0.7231 0.8408 -0.8382 48341TIP3 H210129 12.247 1.959 9.855 -0.9107 0.9961 -0.9400 48342TIP3 OH210130 6.924 6.532 14.154 -0.0318 -0.1281 0.1926 48342TIP3 H110131 6.907 6.462 14.092 0.2010 -1.1424 1.2408 48342TIP3 H210132 6.997 6.580 14.117 -1.1946 0.5614 -1.3246 48343TIP3 OH210133 11.289 5.804 12.374 0.0109 0.2023 -0.5005 48343TIP3 H110134 11.297 5.846 12.289 1.7283 -1.6776 -1.3520 48343TIP3 H210135 11.362 5.837 12.425 -0.1825 0.2584 -0.2604 48344TIP3 OH210136 11.344 2.840 12.180 -0.0187 0.2280 -0.1711 48344TIP3 H110137 11.425 2.835 12.230 -0.6149 -1.7396 0.7128 48344TIP3 H210138 11.275 2.839 12.247 -0.7927 0.7027 -0.9432 48345TIP3 OH210139 8.346 0.506 10.490 0.0922 -0.0820 -0.6758 48345TIP3 H110140 8.286 0.556 10.545 -0.6742 -0.8270 -0.8130 48345TIP3 H210141 8.309 0.418 10.489 0.8317 -0.3899 -1.2993 48346TIP3 OH210142 7.348 11.029 12.493 -0.2805 -0.1552 -0.2215 48346TIP3 H110143 7.267 10.981 12.471 -1.2244 1.5223 -0.5584 48346TIP3 H210144 7.416 10.983 12.445 -1.0959 -1.3559 -0.2819 48347TIP3 OH210145 2.719 10.424 0.270 -0.4592 0.0739 -0.2309 48347TIP3 H110146 2.660 10.500 0.276 0.3126 0.7058 -0.4539 48347TIP3 H210147 2.724 10.391 0.360 0.2127 1.0868 0.1260 48348TIP3 OH210148 7.136 3.036 4.035 0.4602 0.5528 0.7322 48348TIP3 H110149 7.223 3.020 3.999 -0.1200 0.3508 -0.6866 48348TIP3 H210150 7.106 2.950 4.064 0.9432 0.7201 1.7447 48349TIP3 OH210151 4.944 4.411 3.020 0.3177 -0.4829 0.4451 48349TIP3 H110152 5.036 4.405 3.048 0.7494 -0.2445 -0.8493 48349TIP3 H210153 4.922 4.503 3.029 0.1971 -0.5411 0.7640 48350TIP3 OH210154 5.813 7.750 3.361 -0.4240 0.0651 0.2052 48350TIP3 H110155 5.796 7.826 3.305 0.7975 -0.7779 -1.4105 48350TIP3 H210156 5.761 7.680 3.322 1.3003 -0.8150 -0.6188 48351TIP3 OH210157 4.757 1.744 0.506 0.4894 -0.0018 -0.6164 48351TIP3 H110158 4.747 1.657 0.467 1.0522 -0.5429 0.3846 48351TIP3 H210159 4.687 1.749 0.571 0.0055 0.5973 -1.1721 48352TIP3 OH210160 11.787 4.336 1.674 0.1286 0.3301 0.7576 48352TIP3 H110161 11.774 4.279 1.750 -2.3823 0.0767 0.2237 48352TIP3 H210162 11.802 4.276 1.601 1.2577 0.5351 0.7976 48353TIP3 OH210163 10.309 8.261 9.929 0.2142 0.1067 -0.1750 48353TIP3 H110164 10.401 8.236 9.932 0.5485 0.9623 -1.8966 48353TIP3 H210165 10.306 8.346 9.974 -0.0066 -0.5536 1.1006 48354TIP3 OH210166 0.020 7.953 11.356 0.2903 0.6028 -0.1817 48354TIP3 H110167 0.093 7.947 11.418 0.0629 0.8487 0.1156 48354TIP3 H210168 0.002 7.863 11.331 -1.2204 0.2235 2.0089 48355TIP3 OH210169 5.569 3.696 13.807 0.3305 0.4838 -0.5498 48355TIP3 H110170 5.559 3.683 13.713 -0.0878 0.7632 -0.5448 48355TIP3 H210171 5.605 3.613 13.839 2.8102 1.1897 -1.3077 48356TIP3 OH210172 5.780 4.115 0.102 0.1100 -0.4792 0.5362 48356TIP3 H110173 5.716 4.062 0.150 2.0669 -3.3999 0.1359 48356TIP3 H210174 5.862 4.104 0.150 0.8184 1.5502 -0.0928 48357TIP3 OH210175 2.542 6.700 4.903 -0.2830 0.1835 -0.3477 48357TIP3 H110176 2.454 6.696 4.940 -0.4696 0.2237 -0.7826 48357TIP3 H210177 2.577 6.784 4.934 -0.8653 0.7539 -1.2066 48358TIP3 OH210178 12.220 4.346 2.192 0.1236 -0.1020 0.3159 48358TIP3 H110179 12.242 4.343 2.099 -0.2182 1.7847 0.1294 48358TIP3 H210180 0.037 4.384 2.233 0.3915 -1.2059 0.8639 48359TIP3 OH210181 10.422 5.677 12.476 0.2823 0.4370 -0.1341 48359TIP3 H110182 10.477 5.682 12.397 0.9450 -1.8965 0.0946 48359TIP3 H210183 10.333 5.694 12.444 0.5714 -0.2048 -1.3490 48360TIP3 OH210184 3.616 8.007 0.311 0.5036 -0.1374 -0.3218 48360TIP3 H110185 3.612 8.092 0.269 2.0768 1.7224 2.8897 48360TIP3 H210186 3.525 7.988 0.337 0.1275 0.5249 -1.1294 48361TIP3 OH210187 1.197 5.163 13.340 0.4562 -0.3940 -0.1751 48361TIP3 H110188 1.220 5.256 13.337 -2.6669 0.4832 0.1095 48361TIP3 H210189 1.271 5.121 13.384 1.7753 1.9928 0.0249 48362TIP3 OH210190 0.172 10.965 13.475 -0.4394 -0.1847 -0.1024 48362TIP3 H110191 0.259 10.989 13.507 -1.2810 -0.1500 2.3789 48362TIP3 H210192 0.176 10.870 13.465 -0.0861 -0.1752 -0.0668 48363TIP3 OH210193 11.794 7.516 10.820 0.3808 0.4142 0.2963 48363TIP3 H110194 11.795 7.522 10.916 3.7517 1.5729 0.3195 48363TIP3 H210195 11.823 7.602 10.790 -0.5003 0.0421 -1.8215 48364TIP3 OH210196 7.310 9.419 4.947 -0.0978 -0.0746 0.0151 48364TIP3 H110197 7.329 9.509 4.919 -2.0156 0.2074 -0.5736 48364TIP3 H210198 7.384 9.394 5.002 0.5629 1.8058 0.0439 48365TIP3 OH210199 6.099 3.028 12.096 0.0187 0.1549 -0.0915 48365TIP3 H110200 6.023 3.087 12.098 1.0773 1.6582 -1.6329 48365TIP3 H210201 6.062 2.944 12.071 -1.0769 1.0691 -1.8082 48366TIP3 OH210202 11.517 8.557 0.881 0.4523 -0.1806 0.0133 48366TIP3 H110203 11.470 8.548 0.799 -0.5838 0.7675 0.4696 48366TIP3 H210204 11.449 8.549 0.949 0.9553 0.9666 0.6912 48367TIP3 OH210205 5.282 5.313 13.709 -0.7138 -0.1890 0.2111 48367TIP3 H110206 5.255 5.237 13.760 -0.2999 -0.3031 0.2676 48367TIP3 H210207 5.283 5.385 13.772 -0.5495 -0.2551 0.2828 48368TIP3 OH210208 9.094 7.313 1.060 -0.0063 0.1446 -0.1509 48368TIP3 H110209 9.060 7.314 0.971 1.8810 -1.2259 -0.9404 48368TIP3 H210210 9.044 7.245 1.105 0.4008 -0.5500 -0.7476 48369TIP3 OH210211 7.592 6.489 10.528 -0.3250 0.1179 -0.1056 48369TIP3 H110212 7.516 6.523 10.575 -0.2885 -0.9808 0.7868 48369TIP3 H210213 7.646 6.447 10.595 0.4508 -0.2277 -0.9118 48370TIP3 OH210214 6.874 2.789 1.737 -0.5246 0.5997 -0.0933 48370TIP3 H110215 6.853 2.725 1.669 0.0172 -0.9394 1.1476 48370TIP3 H210216 6.790 2.827 1.760 -1.2963 -1.6760 1.0814 48371TIP3 OH210217 10.120 11.415 9.458 -0.7597 0.2263 0.0879 48371TIP3 H110218 10.194 11.433 9.515 -1.3759 -1.3967 1.4963 48371TIP3 H210219 10.126 11.480 9.388 1.7737 0.3377 0.3365 48372TIP3 OH210220 6.609 0.996 12.200 0.8634 0.5374 -0.6569 48372TIP3 H110221 6.520 0.964 12.213 1.3002 -0.5024 -0.1669 48372TIP3 H210222 6.665 0.928 12.237 1.8700 1.1230 -1.0698 48373TIP3 OH210223 3.103 8.318 0.630 0.6819 -0.2820 0.2506 48373TIP3 H110224 3.096 8.245 0.692 -0.5969 0.1484 0.6491 48373TIP3 H210225 3.116 8.395 0.685 2.1320 -0.1995 -0.1768 48374TIP3 OH210226 1.980 2.939 1.090 -0.1673 0.5635 -0.0962 48374TIP3 H110227 1.993 2.869 1.155 -1.1257 -0.6876 -1.2044 48374TIP3 H210228 1.996 3.020 1.139 2.8883 -0.4378 0.8082 48375TIP3 OH210229 8.391 7.141 1.316 0.1856 -0.5745 0.4672 48375TIP3 H110230 8.465 7.197 1.338 0.2554 -0.1407 -0.7831 48375TIP3 H210231 8.320 7.172 1.372 0.6211 -0.2012 0.8174 48376TIP3 OH210232 6.068 11.614 1.890 0.7792 0.0311 -0.0720 48376TIP3 H110233 5.992 11.572 1.930 0.2138 1.4635 0.4429 48376TIP3 H210234 6.053 11.708 1.903 3.0174 0.3322 0.7295 48377TIP3 OH210235 3.543 4.750 11.240 -0.0329 0.3477 0.2692 48377TIP3 H110236 3.555 4.670 11.189 -0.5788 -0.6477 1.6406 48377TIP3 H210237 3.631 4.789 11.243 0.3560 -0.4917 0.0643 48378TIP3 OH210238 2.188 7.668 13.320 -0.8483 -0.2119 0.1525 48378TIP3 H110239 2.150 7.693 13.404 1.3338 -0.0704 1.1536 48378TIP3 H210240 2.159 7.736 13.259 -0.0813 1.3322 1.4460 48379TIP3 OH210241 9.110 6.264 0.023 -0.3309 -0.4348 0.4445 48379TIP3 H110242 9.138 6.228 14.173 -0.5754 0.0637 0.1390 48379TIP3 H210243 9.015 6.273 0.015 -0.3637 -0.4451 0.7982 48380TIP3 OH210244 2.616 0.433 4.675 -0.0153 -0.5644 -0.1336 48380TIP3 H110245 2.550 0.404 4.611 1.7804 -1.3641 -1.7077 48380TIP3 H210246 2.654 0.512 4.637 -1.6948 1.4441 1.9857 48381TIP3 OH210247 4.321 5.316 10.656 0.2211 -0.2959 0.2819 48381TIP3 H110248 4.316 5.377 10.583 0.9640 1.0689 1.3132 48381TIP3 H210249 4.268 5.242 10.629 -1.4298 1.1548 -0.7079 48382TIP3 OH210250 10.495 5.008 14.014 0.1951 -0.1824 -0.0746 48382TIP3 H110251 10.577 5.026 13.969 0.3265 0.4633 0.3988 48382TIP3 H210252 10.495 4.914 14.029 2.0324 0.0892 2.1166 48383TIP3 OH210253 6.960 5.619 11.579 -0.1260 0.1526 -0.5688 48383TIP3 H110254 7.041 5.578 11.610 -0.2054 1.0647 0.9719 48383TIP3 H210255 6.897 5.547 11.575 0.8228 -0.6362 -2.1262 48384TIP3 OH210256 2.499 9.111 13.608 -0.2720 -0.0655 0.3277 48384TIP3 H110257 2.421 9.068 13.643 -0.5105 0.6912 0.7431 48384TIP3 H210258 2.477 9.204 13.607 0.5590 0.1399 0.2772 48385TIP3 OH210259 0.269 2.623 9.156 0.5481 -0.4954 -0.0785 48385TIP3 H110260 0.254 2.545 9.102 -2.5664 -0.5970 0.8007 48385TIP3 H210261 0.266 2.695 9.094 -0.2622 -0.8210 -0.4336 48386TIP3 OH210262 11.360 2.269 10.773 -0.5799 -0.1205 -0.2038 48386TIP3 H110263 11.427 2.230 10.717 0.5761 0.1905 0.9133 48386TIP3 H210264 11.351 2.358 10.741 -0.2301 -0.0747 -0.1801 48387TIP3 OH210265 7.562 3.169 13.953 -0.3118 -0.7470 -0.0011 48387TIP3 H110266 7.608 3.214 14.024 -0.7290 0.2757 -0.3665 48387TIP3 H210267 7.550 3.079 13.985 2.7540 -1.3746 -0.2286 48388TIP3 OH210268 1.991 2.459 9.237 0.4506 0.0328 0.4002 48388TIP3 H110269 1.928 2.531 9.243 1.4774 1.1800 -1.4926 48388TIP3 H210270 1.943 2.387 9.198 -0.4369 -0.1364 1.7563 48389TIP3 OH210271 1.211 7.726 11.774 0.3470 -0.0024 -0.2972 48389TIP3 H110272 1.147 7.782 11.730 1.0053 0.5588 -0.5386 48389TIP3 H210273 1.158 7.656 11.813 -0.5260 0.9770 0.3189 48390TIP3 OH210274 2.871 2.163 13.108 -0.1882 0.0919 0.1356 48390TIP3 H110275 2.872 2.186 13.015 -0.2870 -1.1846 -0.1982 48390TIP3 H210276 2.782 2.185 13.137 0.5919 3.0105 0.6374 48391TIP3 OH210277 1.439 3.700 10.451 -0.3604 -0.3918 0.3163 48391TIP3 H110278 1.515 3.645 10.468 0.8194 1.2129 0.5238 48391TIP3 H210279 1.388 3.695 10.532 -1.5188 -2.9512 -0.4835 48392TIP3 OH210280 1.500 10.325 13.037 -0.3603 0.0248 -0.5574 48392TIP3 H110281 1.420 10.370 13.010 1.2307 2.0830 -2.2999 48392TIP3 H210282 1.570 10.371 12.989 2.1685 0.0332 2.7581 48393TIP3 OH210283 3.253 6.721 0.519 -0.2923 -0.0424 -0.0817 48393TIP3 H110284 3.298 6.651 0.471 -0.1724 0.1333 -0.2285 48393TIP3 H210285 3.221 6.679 0.599 -2.0689 -0.7915 -1.1239 48394TIP3 OH210286 3.756 6.764 5.400 0.7448 0.2601 -0.2332 48394TIP3 H110287 3.779 6.848 5.441 0.3864 0.7431 -0.9921 48394TIP3 H210288 3.663 6.753 5.419 0.4171 0.8112 -1.4429 48395TIP3 OH210289 2.627 6.331 10.529 -0.1272 -0.2569 0.2987 48395TIP3 H110290 2.714 6.338 10.489 -0.2842 1.2664 0.1735 48395TIP3 H210291 2.613 6.416 10.571 -1.4704 -0.5622 0.5160 48396TIP3 OH210292 0.870 11.394 2.018 0.5842 -0.4837 -0.6327 48396TIP3 H110293 0.893 11.322 2.077 0.7938 -0.1175 -0.2581 48396TIP3 H210294 0.937 11.461 2.035 -0.9830 0.7952 0.7914 48397TIP3 OH210295 10.389 2.227 1.822 0.0336 -0.2416 0.0685 48397TIP3 H110296 10.313 2.282 1.804 0.3019 0.4744 1.0364 48397TIP3 H210297 10.365 2.141 1.787 -1.2637 -0.0609 0.4489 48398TIP3 OH210298 7.387 1.536 0.995 -0.2013 0.1885 0.3160 48398TIP3 H110299 7.311 1.492 0.957 0.3537 -0.7046 0.2018 48398TIP3 H210300 7.351 1.598 1.058 -1.0958 0.9531 -0.8952 48399TIP3 OH210301 7.700 10.949 10.600 -0.0446 0.5411 0.3859 48399TIP3 H110302 7.705 10.873 10.658 -0.8123 -0.2230 -0.5215 48399TIP3 H210303 7.734 10.918 10.516 0.5499 1.4828 0.2599 48400TIP3 OH210304 0.861 9.078 12.466 0.0497 0.5795 0.0805 48400TIP3 H110305 0.863 9.166 12.427 -0.3236 0.8443 0.6452 48400TIP3 H210306 0.775 9.073 12.507 -0.0814 -0.1994 -0.2784 48401TIP3 OH210307 4.357 0.621 13.659 -0.2246 0.1697 0.2431 48401TIP3 H110308 4.313 0.544 13.622 -0.9898 0.8568 -0.3248 48401TIP3 H210309 4.379 0.674 13.582 3.3079 -0.9575 0.2930 48402TIP3 OH210310 6.260 9.491 11.034 0.1276 -0.3964 0.0718 48402TIP3 H110311 6.262 9.561 11.099 0.5506 -1.1929 0.9492 48402TIP3 H210312 6.213 9.420 11.078 -0.7248 -0.5121 -0.9782 48403TIP3 OH210313 3.407 3.755 0.090 -0.0196 0.4113 0.0545 48403TIP3 H110314 3.474 3.734 0.155 1.4764 2.4687 -0.7248 48403TIP3 H210315 3.385 3.671 0.050 3.4286 -0.1850 -0.8801 48404TIP3 OH210316 8.281 0.054 13.912 -0.2606 0.4433 -0.3778 48404TIP3 H110317 8.355 0.055 13.972 0.6305 0.0389 -1.4547 48404TIP3 H210318 8.289 12.233 13.864 -1.9902 -0.1083 0.1770 48405TIP3 OH210319 6.588 2.121 13.645 0.1981 0.5199 -0.0956 48405TIP3 H110320 6.497 2.110 13.671 -0.0406 1.3580 -0.5310 48405TIP3 H210321 6.639 2.098 13.723 -0.4137 0.7695 0.3853 48406TIP3 OH210322 10.720 12.029 1.239 0.1520 -0.4435 -0.0235 48406TIP3 H110323 10.765 12.060 1.318 0.0532 0.3918 -0.2883 48406TIP3 H210324 10.630 12.015 1.268 -0.6668 2.7659 -0.6162 48407TIP3 OH210325 12.015 2.018 0.592 0.0412 0.1323 0.4461 48407TIP3 H110326 11.978 2.000 0.679 1.2578 -1.0336 0.7609 48407TIP3 H210327 11.953 2.079 0.552 0.0636 1.6811 2.5985 48408TIP3 OH210328 4.423 1.435 5.433 -0.4039 -0.7570 -0.0216 48408TIP3 H110329 4.443 1.487 5.510 -0.8616 0.5379 -0.7497 48408TIP3 H210330 4.372 1.361 5.466 -0.3246 -0.3872 0.9428 48409TIP3 OH210331 3.612 7.077 12.523 -0.3064 0.0173 0.3768 48409TIP3 H110332 3.634 7.008 12.586 -1.2915 -0.3109 0.3728 48409TIP3 H210333 3.683 7.141 12.532 1.0960 -1.3876 -0.2116 48410TIP3 OH210334 3.942 8.724 2.707 0.2567 -0.6293 -0.2857 48410TIP3 H110335 3.993 8.798 2.741 0.4278 -1.0940 0.4872 48410TIP3 H210336 3.976 8.648 2.754 0.9104 -1.3892 -1.9327 48411TIP3 OH210337 10.781 1.093 1.792 0.7676 0.3508 -0.0812 48411TIP3 H110338 10.820 1.015 1.831 -0.7883 -0.6402 -0.4316 48411TIP3 H210339 10.792 1.081 1.698 -0.4267 -0.0128 -0.1977 48412TIP3 OH210340 2.779 3.051 10.835 -0.0082 -0.1359 -0.1655 48412TIP3 H110341 2.764 2.957 10.849 -2.0719 0.3128 1.0020 48412TIP3 H210342 2.762 3.063 10.741 0.3004 -0.9258 -0.3346 48413TIP3 OH210343 8.751 5.910 1.036 0.6751 -0.0053 0.1703 48413TIP3 H110344 8.695 5.982 1.008 1.8373 0.4329 -1.1798 48413TIP3 H210345 8.793 5.881 0.955 1.0853 -1.4565 0.8795 48414TIP3 OH210346 8.059 6.929 10.908 -0.0729 -0.5093 -0.1771 48414TIP3 H110347 7.976 6.945 10.953 1.1521 -0.7662 2.4240 48414TIP3 H210348 8.126 6.951 10.974 1.9248 -0.5791 -2.0635 48415TIP3 OH210349 11.381 2.191 4.298 -1.0488 -0.0812 0.4896 48415TIP3 H110350 11.459 2.211 4.351 -0.7599 0.0192 0.0320 48415TIP3 H210351 11.350 2.107 4.332 -1.4873 0.4828 1.5267 48416TIP3 OH210352 10.241 2.533 3.143 -0.2276 -0.0035 -0.5020 48416TIP3 H110353 10.261 2.484 3.063 -0.8236 0.0869 -0.7079 48416TIP3 H210354 10.206 2.616 3.112 2.1677 1.2099 -0.1874 48417TIP3 OH210355 0.386 3.661 9.388 0.4905 -0.0658 -0.4348 48417TIP3 H110356 0.433 3.636 9.466 -1.2267 -1.3185 0.2746 48417TIP3 H210357 0.395 3.586 9.329 1.3462 0.6598 -1.2596 48418TIP3 OH210358 11.065 6.007 4.305 -0.1336 -0.2160 0.3522 48418TIP3 H110359 11.014 6.065 4.248 -1.1022 -0.4720 0.9221 48418TIP3 H210360 11.041 6.034 4.394 -1.2999 -2.0053 0.6423 48419TIP3 OH210361 9.402 4.255 13.753 -0.5939 -0.9613 0.0445 48419TIP3 H110362 9.386 4.212 13.669 1.4039 -1.8362 0.0480 48419TIP3 H210363 9.425 4.184 13.813 3.2725 -0.0352 -0.0549 48420TIP3 OH210364 12.177 6.141 14.222 0.0979 -0.3865 0.1197 48420TIP3 H110365 12.249 6.180 14.174 -0.5052 1.4020 0.5749 48420TIP3 H210366 12.218 6.097 0.063 0.9264 -2.1111 -1.2800 48421TIP3 OH210367 0.632 11.045 0.934 0.0150 -0.3974 -0.1836 48421TIP3 H110368 0.626 11.002 0.850 1.9260 -2.4645 0.6319 48421TIP3 H210369 0.543 11.047 0.968 -0.5853 -0.6698 -1.6948 48422TIP3 OH210370 7.139 5.714 7.516 -0.3355 -0.1465 -0.4737 48422TIP3 H110371 7.093 5.635 7.487 -0.8862 0.0775 -0.2216 48422TIP3 H210372 7.076 5.784 7.503 0.6623 0.5005 -2.1491 48423TIP3 OH210373 1.734 7.079 4.180 -0.7209 0.4854 -0.5295 48423TIP3 H110374 1.675 7.095 4.107 1.1504 3.6302 -1.5704 48423TIP3 H210375 1.742 7.164 4.224 0.9274 -0.4736 1.2057 48424TIP3 OH210376 5.010 11.221 0.505 0.7148 0.1650 -0.1141 48424TIP3 H110377 5.088 11.276 0.493 2.2055 -2.2802 -3.3529 48424TIP3 H210378 4.947 11.256 0.442 0.6600 -0.1967 -0.2600 48425TIP3 OH210379 5.039 1.337 2.292 -0.0222 0.0164 -0.6288 48425TIP3 H110380 5.106 1.399 2.266 1.5624 -0.1244 2.5776 48425TIP3 H210381 5.082 1.251 2.288 -0.5055 -0.2593 -0.0860 48426TIP3 OH210382 9.754 1.207 13.271 -0.3613 0.4717 0.8727 48426TIP3 H110383 9.846 1.184 13.284 -0.2602 -2.1882 -2.8418 48426TIP3 H210384 9.713 1.191 13.356 2.4295 1.2512 2.5101 48427TIP3 OH210385 1.748 10.741 10.440 0.2153 -0.7220 -0.1034 48427TIP3 H110386 1.804 10.721 10.516 1.8719 -1.0356 -1.3424 48427TIP3 H210387 1.758 10.665 10.383 0.0026 0.0486 -1.1942 48428TIP3 OH210388 0.330 1.785 9.941 0.3625 0.2418 -0.2880 48428TIP3 H110389 0.423 1.761 9.938 -0.2533 -2.7048 1.1227 48428TIP3 H210390 0.296 1.760 9.855 1.0127 2.3661 -1.2291 48429TIP3 OH210391 0.898 10.545 4.220 0.1273 0.0050 -0.4370 48429TIP3 H110392 0.991 10.563 4.214 -0.0858 2.1186 1.2970 48429TIP3 H210393 0.892 10.453 4.247 1.7457 0.1013 0.3515 48430TIP3 OH210394 8.033 9.900 12.989 0.4222 -0.0515 0.1310 48430TIP3 H110395 8.003 9.819 12.948 0.3492 0.1733 -0.2666 48430TIP3 H210396 8.069 9.952 12.917 -0.7572 0.8383 0.1363 48431TIP3 OH210397 12.040 10.392 3.948 0.1903 0.3342 0.0610 48431TIP3 H110398 11.959 10.409 3.901 0.3622 -0.2671 -0.4723 48431TIP3 H210399 12.029 10.304 3.984 0.5667 0.2854 0.0690 48432TIP3 OH210400 9.846 5.378 11.902 -0.2993 -0.1025 -0.3713 48432TIP3 H110401 9.909 5.445 11.875 0.5018 -1.6009 -2.3917 48432TIP3 H210402 9.781 5.377 11.833 0.6738 -2.6014 -1.3468 48433TIP3 OH210403 10.719 10.250 4.721 -0.3590 0.4807 0.7244 48433TIP3 H110404 10.772 10.299 4.657 -0.3493 -1.0571 -0.4943 48433TIP3 H210405 10.765 10.167 4.732 -1.0632 0.2118 1.7754 48434TIP3 OH210406 10.907 6.792 12.029 0.4646 0.0295 -0.1909 48434TIP3 H110407 10.823 6.747 12.035 1.7006 -2.3669 0.2844 48434TIP3 H210408 10.893 6.876 12.074 -2.0889 0.4561 -1.6022 48435TIP3 OH210409 1.539 1.345 5.073 -0.2260 -0.0713 0.6156 48435TIP3 H110410 1.571 1.310 4.990 1.8419 -1.7857 2.0071 48435TIP3 H210411 1.448 1.315 5.079 0.0428 -1.1643 -0.4095 48436TIP3 OH210412 6.647 8.551 10.850 0.1797 -0.5686 0.8797 48436TIP3 H110413 6.670 8.640 10.878 -0.4030 -0.1340 0.0130 48436TIP3 H210414 6.685 8.542 10.763 0.4618 -1.2776 1.0633 48437TIP3 OH210415 0.435 7.048 13.498 0.5720 -0.4665 -0.2635 48437TIP3 H110416 0.409 7.000 13.577 -2.5183 2.5094 0.7829 48437TIP3 H210417 0.371 7.021 13.432 -2.1543 2.8512 0.7332 48438TIP3 OH210418 8.388 9.238 2.001 -0.7656 0.0925 -0.3742 48438TIP3 H110419 8.332 9.225 2.079 -2.3530 -1.1595 -1.6478 48438TIP3 H210420 8.405 9.332 2.000 0.4777 -0.0079 2.2227 48439TIP3 OH210421 2.110 8.137 9.051 -0.5638 -0.2342 0.1748 48439TIP3 H110422 2.017 8.114 9.055 -0.5400 -0.2784 0.4568 48439TIP3 H210423 2.111 8.233 9.055 -0.4962 -0.2821 2.2658 48440TIP3 OH210424 8.270 9.966 10.748 0.4129 -0.7695 0.0949 48440TIP3 H110425 8.180 9.975 10.777 0.1707 -0.3109 -0.7700 48440TIP3 H210426 8.312 10.048 10.771 1.0921 -1.6087 2.0570 48441TIP3 OH210427 4.660 9.329 3.794 0.0254 -0.1870 0.2346 48441TIP3 H110428 4.755 9.338 3.794 0.2531 -2.1604 0.6542 48441TIP3 H210429 4.631 9.382 3.719 1.6260 -1.0354 -1.0632 48442TIP3 OH210430 7.584 0.754 10.647 0.1208 0.6841 -0.1449 48442TIP3 H110431 7.499 0.795 10.656 0.8733 1.7343 3.6352 48442TIP3 H210432 7.647 0.824 10.662 1.4975 -0.9218 2.3720 48443TIP3 OH210433 3.002 10.069 10.941 -0.2127 0.4177 0.4634 48443TIP3 H110434 2.961 10.132 11.001 -1.0755 0.8784 -0.5871 48443TIP3 H210435 2.965 10.089 10.855 1.7058 0.4077 -0.4263 48444TIP3 OH210436 5.846 3.807 9.090 0.3133 -0.2818 -0.4743 48444TIP3 H110437 5.792 3.778 9.163 -0.9305 1.6286 -0.5555 48444TIP3 H210438 5.899 3.731 9.067 0.8848 -0.8979 2.4975 48445TIP3 OH210439 0.809 1.275 2.915 0.1559 0.6139 0.1714 48445TIP3 H110440 0.857 1.193 2.930 -0.4390 0.3057 0.4486 48445TIP3 H210441 0.743 1.277 2.985 -1.8378 -0.2090 -1.5766 48446TIP3 OH210442 10.127 11.207 0.235 0.2703 -0.3319 -0.3266 48446TIP3 H110443 10.129 11.145 0.162 1.5873 0.3937 -0.9613 48446TIP3 H210444 10.045 11.255 0.224 -0.2662 -1.2447 -0.4243 48447TIP3 OH210445 2.807 1.875 5.605 -0.2408 -0.0398 0.4655 48447TIP3 H110446 2.749 1.921 5.545 0.5240 1.4792 0.8321 48447TIP3 H210447 2.895 1.891 5.571 0.0983 -0.5030 1.0959 48448TIP3 OH210448 8.301 9.739 9.317 -0.3636 -0.1745 -0.0281 48448TIP3 H110449 8.259 9.824 9.305 1.2746 0.4862 -1.5938 48448TIP3 H210450 8.345 9.746 9.402 0.3180 0.8184 -0.4507 48449TIP3 OH210451 5.163 4.311 2.527 0.1366 -0.5882 -0.0418 48449TIP3 H110452 5.202 4.383 2.478 -0.7157 -0.6312 -0.8024 48449TIP3 H210453 5.073 4.338 2.543 -0.2032 -1.4972 -0.3675 48450TIP3 OH210454 10.699 6.708 4.470 -0.1397 -0.2700 0.3503 48450TIP3 H110455 10.759 6.657 4.415 -0.3860 0.0426 -0.2258 48450TIP3 H210456 10.729 6.694 4.559 0.7639 -0.1630 0.0717 48451TIP3 OH210457 4.867 10.989 11.514 0.4612 -0.0400 0.4838 48451TIP3 H110458 4.809 11.005 11.589 -0.3933 -0.5763 -0.0476 48451TIP3 H210459 4.904 10.903 11.531 -0.8070 -0.7876 -0.3614 48452TIP3 OH210460 0.031 6.974 14.171 0.6056 -0.4204 0.3256 48452TIP3 H110461 12.251 6.979 0.024 -0.6636 -0.1797 -0.2797 48452TIP3 H210462 0.094 7.046 14.170 -1.4763 1.5031 -0.0146 48453TIP3 OH210463 5.330 5.184 9.324 -0.0497 -0.0031 0.5523 48453TIP3 H110464 5.307 5.188 9.417 -0.5555 -0.7353 0.4652 48453TIP3 H210465 5.253 5.217 9.279 -0.2305 -0.7231 0.3376 48454TIP3 OH210466 5.342 9.841 2.502 0.1294 0.2277 -0.6653 48454TIP3 H110467 5.338 9.822 2.596 -0.0825 -0.3352 -0.7900 48454TIP3 H210468 5.385 9.926 2.497 2.7776 -1.0006 -0.2039 48455TIP3 OH210469 11.330 11.763 3.391 -0.4204 0.2383 0.3121 48455TIP3 H110470 11.261 11.728 3.335 -0.6815 0.6262 0.3918 48455TIP3 H210471 11.298 11.848 3.419 0.5385 0.8760 -0.4849 48456TIP3 OH210472 1.346 5.052 10.973 -0.0649 0.0897 -0.1549 48456TIP3 H110473 1.432 5.014 10.994 -1.4396 -1.7345 2.8332 48456TIP3 H210474 1.350 5.140 11.010 0.3432 -0.2081 0.5456 48457TIP3 OH210475 5.367 5.460 13.498 0.2993 0.1158 -0.0469 48457TIP3 H110476 5.406 5.545 13.521 -2.3105 1.2141 0.6697 48457TIP3 H210477 5.356 5.415 13.582 -3.3240 1.4452 0.3482 48458TIP3 OH210478 5.229 5.470 0.087 -0.2117 0.5992 -0.2039 48458TIP3 H110479 5.211 5.551 0.135 -1.4296 0.9987 -1.2637 48458TIP3 H210480 5.254 5.407 0.154 -1.6574 1.1894 0.9463 48459TIP3 OH210481 5.645 0.190 4.875 0.2166 0.4778 0.4043 48459TIP3 H110482 5.739 0.183 4.858 0.3018 0.7825 0.7301 48459TIP3 H210483 5.624 0.109 4.922 0.2430 0.2441 0.0137 48460TIP3 OH210484 1.697 6.324 4.364 -0.1736 -0.6315 -0.1542 48460TIP3 H110485 1.740 6.406 4.340 -1.5915 -0.3720 -2.0397 48460TIP3 H210486 1.643 6.347 4.440 0.6247 -0.2262 0.3086 48461TIP3 OH210487 2.477 11.977 9.603 -0.1221 0.3891 0.3744 48461TIP3 H110488 2.439 12.062 9.627 -0.6812 0.0714 0.6479 48461TIP3 H210489 2.401 11.922 9.583 0.2285 -0.1040 0.3852 48462TIP3 OH210490 6.100 3.512 13.937 -0.1513 0.1956 -0.3458 48462TIP3 H110491 6.038 3.571 13.893 0.7876 0.5896 -1.1994 48462TIP3 H210492 6.083 3.524 14.030 -2.3556 -0.8228 -0.5497 48463TIP3 OH210493 11.923 3.704 1.858 -0.4085 0.1109 -0.1798 48463TIP3 H110494 11.918 3.800 1.851 0.0662 0.1714 0.2329 48463TIP3 H210495 12.013 3.687 1.887 -0.1030 -0.5418 -1.4494 48464TIP3 OH210496 10.184 11.249 1.709 0.0550 -0.5965 0.6237 48464TIP3 H110497 10.113 11.236 1.771 0.5598 1.0199 1.5843 48464TIP3 H210498 10.201 11.343 1.710 -0.0964 -0.4537 -2.1826 48465TIP3 OH210499 6.417 1.230 12.553 0.3208 0.1947 0.3606 48465TIP3 H110500 6.480 1.206 12.621 0.3415 -1.3238 -0.1647 48465TIP3 H210501 6.357 1.292 12.596 -0.7414 -2.0616 2.3324 48466TIP3 OH210502 2.294 8.176 4.520 0.2072 -0.2689 -1.1164 48466TIP3 H110503 2.332 8.090 4.502 0.3602 0.4551 -5.2111 48466TIP3 H210504 2.202 8.158 4.538 0.5513 -1.3687 -0.3457 48467TIP3 OH210505 3.663 5.067 2.006 0.0499 0.1270 -0.9846 48467TIP3 H110506 3.718 4.991 2.023 -0.5882 -0.7547 -2.6671 48467TIP3 H210507 3.687 5.130 2.075 1.4099 -1.1358 -0.2540 48468TIP3 OH210508 9.968 7.398 13.282 -0.7203 0.8920 0.6240 48468TIP3 H110509 10.039 7.405 13.219 -0.5488 0.9118 0.8199 48468TIP3 H210510 10.008 7.358 13.360 -1.3008 -0.6939 0.1446 48469TIP3 OH210511 4.707 9.195 1.066 -0.2513 -0.6143 0.3014 48469TIP3 H110512 4.658 9.277 1.076 -0.4384 -0.4271 -1.8051 48469TIP3 H210513 4.670 9.137 1.133 -2.2052 0.0824 -0.1032 48470TIP3 OH210514 4.713 8.607 3.356 -0.8322 0.6170 0.2531 48470TIP3 H110515 4.719 8.515 3.328 -1.5363 0.9547 -1.0978 48470TIP3 H210516 4.741 8.606 3.447 2.0834 -0.5009 -0.5269 48471TIP3 OH210517 4.819 4.504 0.661 0.1842 -0.0588 0.0963 48471TIP3 H110518 4.872 4.442 0.711 -0.1880 -0.9209 -0.5432 48471TIP3 H210519 4.845 4.590 0.693 0.8314 -0.5407 0.8903 48472TIP3 OH210520 4.243 1.572 4.184 0.0014 -0.2841 -0.2047 48472TIP3 H110521 4.277 1.636 4.246 -0.3471 1.0501 -1.3557 48472TIP3 H210522 4.321 1.530 4.148 0.2350 -0.4038 0.4308 48473TIP3 OH210523 4.970 1.760 9.275 -0.1193 0.0655 0.2218 48473TIP3 H110524 5.033 1.796 9.213 0.8529 1.6721 2.0259 48473TIP3 H210525 4.994 1.668 9.283 -0.3421 -0.2140 -1.7948 48474TIP3 OH210526 1.551 2.923 1.934 0.5039 0.1322 -0.2055 48474TIP3 H110527 1.633 2.927 1.885 1.5672 0.1196 1.5080 48474TIP3 H210528 1.561 2.848 1.993 0.2617 1.5088 1.6905 48475TIP3 OH210529 4.086 2.364 3.334 0.6408 -0.7442 0.2150 48475TIP3 H110530 4.073 2.442 3.280 -0.1388 -0.2072 1.1570 48475TIP3 H210531 4.129 2.396 3.413 -0.5253 -1.1084 1.0148 48476TIP3 OH210532 10.308 1.210 1.366 0.0533 -0.0151 -1.1514 48476TIP3 H110533 10.278 1.294 1.402 0.9607 -0.5050 0.9253 48476TIP3 H210534 10.231 1.173 1.323 -0.7875 1.1786 -0.7122 48477TIP3 OH210535 2.643 9.366 4.770 -0.3605 0.0702 -0.1684 48477TIP3 H110536 2.738 9.353 4.768 -0.3590 0.0502 0.0011 48477TIP3 H210537 2.609 9.298 4.713 -0.4030 -1.1882 1.2725 48478TIP3 OH210538 8.883 6.954 9.692 0.1270 0.4230 0.5109 48478TIP3 H110539 8.934 7.023 9.648 1.0631 -1.1133 -0.9196 48478TIP3 H210540 8.948 6.888 9.716 -0.9198 -0.6106 0.5787 48479TIP3 OH210541 12.110 3.309 3.466 0.2742 -0.0172 -0.5720 48479TIP3 H110542 12.042 3.253 3.430 0.6222 -0.2769 -0.8223 48479TIP3 H210543 12.096 3.394 3.425 -0.4710 0.1844 0.0667 48480TIP3 OH210544 0.220 11.734 2.581 0.0445 -0.0389 0.0211 48480TIP3 H110545 0.158 11.766 2.646 -0.9563 -1.9916 0.0894 48480TIP3 H210546 0.287 11.688 2.632 0.4375 0.2865 -0.1962 48481TIP3 OH210547 6.750 8.943 11.287 0.1064 -0.7092 -0.0120 48481TIP3 H110548 6.719 8.862 11.247 -0.6946 -0.4238 0.0009 48481TIP3 H210549 6.844 8.945 11.269 -0.2304 -0.5472 -1.9651 48482TIP3 OH210550 4.458 8.567 2.349 0.2286 0.2318 -0.3548 48482TIP3 H110551 4.461 8.558 2.253 -0.3675 -0.5496 -0.3103 48482TIP3 H210552 4.377 8.524 2.374 1.4253 -1.5551 0.7050 48483TIP3 OH210553 9.893 8.826 11.912 0.4306 0.0929 0.4017 48483TIP3 H110554 9.828 8.883 11.954 -1.0642 0.8658 -2.6878 48483TIP3 H210555 9.858 8.737 11.925 0.5963 0.1886 1.6604 48484TIP3 OH210556 11.859 8.222 9.950 0.2012 0.3194 0.5406 48484TIP3 H110557 11.867 8.317 9.943 0.4503 0.6210 3.6637 48484TIP3 H210558 11.774 8.209 9.992 -0.0634 -0.8958 -0.3316 48485TIP3 OH210559 11.346 5.805 3.322 0.5911 0.1767 0.6002 48485TIP3 H110560 11.361 5.757 3.403 0.0842 0.8980 1.1375 48485TIP3 H210561 11.365 5.896 3.344 -1.9409 0.7705 0.6472 48486TIP3 OH210562 2.680 5.618 12.023 0.0606 0.0189 -0.9481 48486TIP3 H110563 2.594 5.647 11.993 -1.2922 -1.9780 0.7584 48486TIP3 H210564 2.736 5.696 12.013 -1.7658 1.2085 -2.6120 48487TIP3 OH210565 9.187 10.058 12.886 0.7439 0.1765 -0.6750 48487TIP3 H110566 9.195 10.086 12.977 0.6571 -0.5244 -0.4486 48487TIP3 H210567 9.228 9.972 12.884 1.5214 0.5469 -1.4861 48488TIP3 OH210568 9.255 12.138 9.302 0.1749 0.1806 1.1160 48488TIP3 H110569 9.228 12.060 9.254 0.2360 0.3606 0.7902 48488TIP3 H210570 9.181 12.157 9.361 -0.9710 1.3738 -0.6162 48489TIP3 OH210571 1.935 10.848 11.473 0.6119 0.4219 -0.3718 48489TIP3 H110572 1.971 10.788 11.538 0.4454 0.2653 -0.4247 48489TIP3 H210573 1.976 10.821 11.391 0.5969 0.4317 -0.3822 48490TIP3 OH210574 10.308 5.620 0.509 0.2476 -0.8806 0.4068 48490TIP3 H110575 10.338 5.530 0.517 -0.2290 -1.3054 -1.8065 48490TIP3 H210576 10.213 5.615 0.511 0.2005 -0.5429 -0.5125 48491TIP3 OH210577 11.239 0.075 5.247 -0.3397 -0.0691 0.0117 48491TIP3 H110578 11.146 0.082 5.224 -0.5514 0.9061 1.0587 48491TIP3 H210579 11.250 0.134 5.322 1.5017 1.2243 -1.1883 48492TIP3 OH210580 5.045 3.108 3.762 0.3709 -0.1049 0.8143 48492TIP3 H110581 5.055 3.120 3.668 -1.2729 -0.1296 0.6001 48492TIP3 H210582 5.115 3.047 3.786 0.8730 -0.0197 -0.3682 48493TIP3 OH210583 11.883 0.876 4.442 -0.5648 -0.0728 0.0900 48493TIP3 H110584 11.847 0.871 4.530 -0.7986 0.3039 0.0160 48493TIP3 H210585 11.934 0.795 4.432 -0.3569 -0.0103 0.6453 48494TIP3 OH210586 2.197 10.140 13.439 -0.0892 0.4770 -0.6127 48494TIP3 H110587 2.280 10.126 13.483 0.1571 0.8532 -0.9562 48494TIP3 H210588 2.133 10.148 13.510 0.2301 0.6154 -0.3406 48495TIP3 OH210589 6.655 10.190 4.110 0.0871 0.7425 0.1767 48495TIP3 H110590 6.602 10.151 4.040 -0.3655 -0.5666 1.2137 48495TIP3 H210591 6.729 10.231 4.064 0.4020 -1.0541 -1.0033 48496TIP3 OH210592 11.053 5.531 1.364 0.7216 0.4193 0.3215 48496TIP3 H110593 11.047 5.587 1.442 1.9835 -1.5764 1.9771 48496TIP3 H210594 10.981 5.560 1.308 -0.7415 1.4447 2.5624 48497TIP3 OH210595 0.350 12.222 2.437 -0.5737 -0.0678 -0.2284 48497TIP3 H110596 0.341 12.187 2.526 -1.1795 2.8232 0.9745 48497TIP3 H210597 0.260 12.238 2.408 -0.4436 -1.9299 -1.8712 48498TIP3 OH210598 11.206 3.610 13.762 -0.0471 0.3941 0.3946 48498TIP3 H110599 11.208 3.578 13.672 -0.1673 -0.3648 0.6520 48498TIP3 H210600 11.117 3.591 13.792 0.6602 -1.5036 1.4135 48499TIP3 OH210601 11.601 2.367 2.503 0.0161 0.4533 -0.2410 48499TIP3 H110602 11.636 2.287 2.545 -0.5301 1.0407 1.4170 48499TIP3 H210603 11.513 2.342 2.475 -0.6645 0.8023 1.4645 48500TIP3 OH210604 4.545 0.096 10.355 -0.5620 -0.3301 -0.4104 48500TIP3 H110605 4.477 0.116 10.420 -0.8340 0.3533 -0.8917 48500TIP3 H210606 4.496 0.064 10.279 -0.3370 0.0078 -0.6991 48501TIP3 OH210607 11.158 11.152 4.053 -0.1164 0.0376 -0.6010 48501TIP3 H110608 11.242 11.176 4.014 -0.2296 0.5535 -0.5402 48501TIP3 H210609 11.116 11.098 3.987 0.7344 -1.1924 -0.1717 48502TIP3 OH210610 9.095 10.510 2.878 -0.4119 -0.1903 0.8644 48502TIP3 H110611 9.018 10.490 2.824 1.2445 0.5769 -1.9881 48502TIP3 H210612 9.096 10.606 2.884 1.4575 -0.0215 -1.0797 48503TIP3 OH210613 11.995 1.500 13.093 -0.1918 0.7208 -0.3033 48503TIP3 H110614 11.901 1.493 13.112 -0.1469 1.3445 0.1455 48503TIP3 H210615 12.035 1.432 13.148 -0.1029 2.2357 1.6002 48504TIP3 OH210616 8.720 3.672 3.493 -0.0125 -0.4026 -0.3821 48504TIP3 H110617 8.702 3.584 3.460 1.8415 -0.4672 -1.3696 48504TIP3 H210618 8.789 3.659 3.558 -1.1222 0.1363 0.9465 48505TIP3 OH210619 11.069 8.703 1.095 0.2578 -0.1293 -0.0240 48505TIP3 H110620 11.051 8.782 1.044 1.4065 0.5376 0.5725 48505TIP3 H210621 11.003 8.703 1.164 -0.4965 -0.3503 -0.7205 48506TIP3 OH210622 9.473 5.514 4.489 1.5002 -0.1104 -0.7059 48506TIP3 H110623 9.405 5.474 4.435 0.3586 1.4523 -0.5257 48506TIP3 H210624 9.501 5.591 4.440 1.9118 0.1941 -0.0139 48507TIP3 OH210625 10.288 8.891 10.766 0.0487 0.1499 -0.3209 48507TIP3 H110626 10.204 8.905 10.722 -0.1865 -0.5248 -0.0993 48507TIP3 H210627 10.284 8.801 10.797 1.0847 -0.0642 -0.7920 48508TIP3 OH210628 12.163 5.551 8.663 -0.2090 -0.5687 0.0267 48508TIP3 H110629 12.085 5.499 8.649 -1.8881 1.9523 -0.7068 48508TIP3 H210630 12.234 5.501 8.622 -1.8518 -1.8640 -1.3579 48509TIP3 OH210631 4.454 0.383 13.129 0.5752 0.2539 -0.6913 48509TIP3 H110632 4.434 0.336 13.049 -0.7285 0.7489 -0.6832 48509TIP3 H210633 4.452 0.475 13.104 1.4743 0.3845 -0.3517 48510TIP3 OH210634 7.393 6.341 10.422 -0.1921 0.2574 0.7302 48510TIP3 H110635 7.375 6.396 10.346 1.0323 -1.2557 -0.7142 48510TIP3 H210636 7.478 6.372 10.454 -0.9411 1.2477 1.8824 48511TIP3 OH210637 2.209 11.890 3.025 -0.3292 0.1488 -0.4714 48511TIP3 H110638 2.273 11.948 2.985 0.3854 -0.9359 -0.9725 48511TIP3 H210639 2.181 11.935 3.105 1.4429 0.4585 0.0184 48512TIP3 OH210640 0.306 5.223 3.159 -0.4225 -0.2185 0.1469 48512TIP3 H110641 0.328 5.194 3.070 -0.9483 0.5195 -0.2302 48512TIP3 H210642 0.244 5.157 3.191 0.5780 -1.0764 0.3819 48513TIP3 OH210643 10.162 6.606 3.621 -0.3319 -0.2895 0.6829 48513TIP3 H110644 10.134 6.553 3.546 -2.0843 -0.4115 1.3627 48513TIP3 H210645 10.220 6.672 3.583 -0.6929 -0.7219 -0.6851 48514TIP3 OH210646 4.542 8.983 3.428 -0.2118 0.1421 -0.2494 48514TIP3 H110647 4.539 8.900 3.476 -0.6851 -0.5076 -1.3486 48514TIP3 H210648 4.543 8.957 3.336 -0.5116 1.3623 -0.6150 48515TIP3 OH210649 12.210 0.093 1.282 0.0870 -0.1916 0.8812 48515TIP3 H110650 12.222 0.120 1.373 -1.5311 -0.8312 1.3304 48515TIP3 H210651 0.021 0.034 1.264 0.4387 -0.0369 1.7453 48516TIP3 OH210652 0.902 3.806 12.554 0.1632 0.5632 -0.0982 48516TIP3 H110653 0.946 3.722 12.560 -2.4302 -0.9303 -0.6399 48516TIP3 H210654 0.894 3.836 12.644 -0.7740 -0.8396 0.3078 48517TIP3 OH210655 9.352 11.987 10.563 0.0457 -0.0190 -0.2786 48517TIP3 H110656 9.298 11.982 10.643 0.4924 1.0237 0.1107 48517TIP3 H210657 9.290 11.973 10.492 -0.4700 -0.3867 0.2333 48518TIP3 OH210658 9.037 4.278 0.876 0.3803 0.4124 0.3319 48518TIP3 H110659 9.104 4.211 0.893 -1.0681 -0.7886 1.6836 48518TIP3 H210660 9.004 4.258 0.788 1.3352 0.6240 -0.0847 48519TIP3 OH210661 11.638 0.697 12.032 -0.0167 0.3554 -0.0731 48519TIP3 H110662 11.582 0.646 11.973 -1.3058 0.3206 1.1154 48519TIP3 H210663 11.698 0.632 12.070 -0.0600 0.1468 -0.3588 48520TIP3 OH210664 3.585 3.484 11.837 0.0476 -0.1136 -0.0543 48520TIP3 H110665 3.602 3.426 11.911 -3.6104 0.1912 1.2059 48520TIP3 H210666 3.543 3.429 11.771 0.6563 0.2297 -0.7528 48521TIP3 OH210667 3.290 8.968 1.395 0.1214 0.2209 -0.3380 48521TIP3 H110668 3.270 8.900 1.331 -0.7141 -0.1909 0.3325 48521TIP3 H210669 3.277 9.050 1.347 1.4608 -0.0709 -1.2492 48522TIP3 OH210670 1.679 0.261 4.482 0.2145 -0.1016 0.2833 48522TIP3 H110671 1.750 0.201 4.458 -0.5140 0.3827 -3.9940 48522TIP3 H210672 1.602 0.205 4.488 0.1434 -0.0407 -0.0500 48523TIP3 OH210673 9.429 9.953 5.407 0.0601 0.1589 0.8048 48523TIP3 H110674 9.512 9.928 5.365 0.0487 -0.3800 1.0983 48523TIP3 H210675 9.370 9.880 5.389 -0.5744 0.8454 -0.0006 48524TIP3 OH210676 1.701 9.368 12.759 0.3227 0.1322 -0.0709 48524TIP3 H110677 1.724 9.458 12.740 -1.7563 0.8794 0.6083 48524TIP3 H210678 1.646 9.341 12.686 0.1520 -0.2409 0.1862 48525TIP3 OH210679 4.088 12.121 4.207 -0.9256 0.1991 0.1933 48525TIP3 H110680 4.102 12.075 4.290 0.2306 1.6675 0.8571 48525TIP3 H210681 4.057 12.208 4.232 0.3494 0.9928 -0.8522 48526TIP3 OH210682 11.054 1.997 2.481 0.3707 -0.1474 -0.2397 48526TIP3 H110683 11.125 2.044 2.524 1.2074 -1.6379 0.0693 48526TIP3 H210684 11.089 1.910 2.463 -1.2768 -0.8419 -0.3504 48527TIP3 OH210685 2.516 1.147 3.501 0.3850 0.0077 0.1954 48527TIP3 H110686 2.435 1.176 3.459 1.1249 1.8604 -0.0443 48527TIP3 H210687 2.570 1.113 3.429 1.1487 2.0069 -0.2486 48528TIP3 OH210688 8.068 6.974 14.058 0.1177 -0.1299 -0.4082 48528TIP3 H110689 7.977 6.964 14.084 -0.3638 -0.7275 -2.1468 48528TIP3 H210690 8.070 7.056 14.008 1.0233 1.0435 1.4381 48529TIP3 OH210691 11.970 3.963 0.822 0.4818 0.3309 0.0356 48529TIP3 H110692 11.996 3.871 0.822 -0.0607 0.1695 -1.1857 48529TIP3 H210693 11.922 3.974 0.904 -1.9948 -1.2255 -1.0958 48530TIP3 OH210694 2.307 7.722 11.427 -0.4691 0.1357 0.2592 48530TIP3 H110695 2.403 7.728 11.423 -0.4501 -0.5544 -2.9109 48530TIP3 H210696 2.278 7.813 11.431 0.3775 0.7641 -3.5042 48531TIP3 OH210697 0.031 1.947 9.694 0.4003 0.2685 0.1905 48531TIP3 H110698 0.095 1.973 9.628 1.2698 2.5595 1.7734 48531TIP3 H210699 12.207 1.953 9.650 0.8782 2.5798 -0.5481 48532TIP3 OH210700 1.970 9.094 11.994 -0.0630 0.0859 0.4950 48532TIP3 H110701 1.980 9.007 11.956 0.4043 1.1148 -1.8781 48532TIP3 H210702 1.893 9.131 11.950 -0.1585 0.9600 1.3484 48533TIP3 OH210703 11.956 9.341 11.794 -0.8872 0.3708 0.8913 48533TIP3 H110704 11.978 9.260 11.749 -0.6316 0.5465 0.6960 48533TIP3 H210705 12.040 9.387 11.802 -1.0037 0.5396 1.1486 48534TIP3 OH210706 8.291 4.404 10.497 0.0342 0.1899 -0.1465 48534TIP3 H110707 8.239 4.324 10.503 0.6539 -0.1363 1.2549 48534TIP3 H210708 8.279 4.434 10.406 0.7312 -2.1225 -1.0734 48535TIP3 OH210709 9.932 10.070 11.983 -0.0661 0.0122 -0.0366 48535TIP3 H110710 9.951 9.992 11.930 1.2837 -0.7670 1.4820 48535TIP3 H210711 9.973 10.142 11.936 -2.4171 0.0965 -2.1321 48536TIP3 OH210712 0.062 9.110 1.309 -0.0441 0.5717 0.7644 48536TIP3 H110713 12.251 9.072 1.259 -0.5486 3.8617 -1.3576 48536TIP3 H210714 0.019 9.164 1.376 0.5864 -0.3056 1.9153 48537TIP3 OH210715 5.519 5.818 12.226 -0.0781 0.5896 -0.0359 48537TIP3 H110716 5.542 5.729 12.197 -2.2961 0.2140 -0.9157 48537TIP3 H210717 5.572 5.832 12.304 -1.1246 -2.3685 1.3856 48538TIP3 OH210718 5.142 1.850 0.403 0.1870 0.6931 0.8855 48538TIP3 H110719 5.226 1.872 0.444 0.6519 0.3544 0.1240 48538TIP3 H210720 5.084 1.923 0.428 1.3362 2.1514 -0.4947 48539TIP3 OH210721 7.444 3.408 11.227 -0.2871 0.3835 -0.0034 48539TIP3 H110722 7.349 3.420 11.231 -0.6235 -2.0038 0.6061 48539TIP3 H210723 7.469 3.442 11.142 -2.2018 -1.7426 -1.5408 48540TIP3 OH210724 4.263 3.254 13.124 0.2762 -0.1039 -0.1678 48540TIP3 H110725 4.257 3.344 13.155 -2.0760 -0.5565 0.9013 48540TIP3 H210726 4.295 3.261 13.034 0.3365 1.7726 -0.0273 48541TIP3 OH210727 7.282 7.375 1.310 -0.2529 -0.0514 -0.2282 48541TIP3 H110728 7.323 7.385 1.224 0.7016 -1.5122 0.0306 48541TIP3 H210729 7.318 7.293 1.344 0.2518 1.0423 2.0375 48542TIP3 OH210730 1.654 11.042 1.107 -0.5498 0.4804 0.2812 48542TIP3 H110731 1.611 10.990 1.039 0.9511 -0.4494 -0.0116 48542TIP3 H210732 1.676 10.979 1.175 -3.1102 1.5894 2.2761 48543TIP3 OH210733 10.433 10.077 3.739 0.3380 0.1411 0.6929 48543TIP3 H110734 10.339 10.077 3.720 0.5537 -0.7265 -0.4238 48543TIP3 H210735 10.472 10.132 3.671 0.9017 -1.4982 -0.3564 48544TIP3 OH210736 5.625 3.865 1.465 -0.4649 0.1579 -0.2187 48544TIP3 H110737 5.559 3.796 1.452 -1.2151 0.4360 1.7468 48544TIP3 H210738 5.581 3.930 1.519 0.8971 1.1944 -0.3138 48545TIP3 OH210739 8.150 1.414 11.726 -0.0106 0.4925 -0.0312 48545TIP3 H110740 8.182 1.490 11.677 1.5683 -0.6904 -0.9170 48545TIP3 H210741 8.106 1.361 11.660 -1.1489 0.6445 0.5955 48546TIP3 OH210742 1.161 9.536 1.127 -0.4286 -0.3325 -0.0385 48546TIP3 H110743 1.218 9.509 1.055 0.1810 -0.2181 0.3905 48546TIP3 H210744 1.219 9.580 1.188 -1.2904 1.3830 -0.4024 48547TIP3 OH210745 8.026 11.620 4.074 -0.1608 -0.2754 0.0937 48547TIP3 H110746 8.097 11.645 4.014 -0.6458 1.4473 0.1909 48547TIP3 H210747 7.953 11.599 4.016 -0.1283 -0.2473 0.0421 48548TIP3 OH210748 5.476 5.360 0.584 0.1918 -0.1135 0.0922 48548TIP3 H110749 5.562 5.338 0.620 0.0525 0.0505 0.5331 48548TIP3 H210750 5.425 5.388 0.660 -0.3389 -0.4782 -0.1292 48549TIP3 OH210751 5.038 2.506 12.440 0.4107 0.1621 -0.4195 48549TIP3 H110752 5.061 2.422 12.481 1.1028 0.2014 -0.7127 48549TIP3 H210753 5.072 2.572 12.500 0.8292 0.2234 -0.7216 48550TIP3 OH210754 3.204 0.382 3.227 0.0882 0.0296 0.4945 48550TIP3 H110755 3.114 0.354 3.241 -0.4216 1.8937 1.2182 48550TIP3 H210756 3.256 0.324 3.283 -0.6566 -0.8939 0.2662 48551TIP3 OH210757 6.241 12.203 13.272 0.1806 -0.2797 0.0375 48551TIP3 H110758 6.249 12.255 13.352 0.2121 0.9586 -0.7397 48551TIP3 H210759 6.154 12.164 13.277 -0.1214 0.4224 0.3157 48552TIP3 OH210760 4.036 6.407 5.053 -0.1447 -0.5513 -0.4633 48552TIP3 H110761 3.964 6.371 5.105 0.1037 -1.7658 -0.9233 48552TIP3 H210762 4.068 6.481 5.104 -0.8946 -0.7768 0.3610 48553TIP3 OH210763 5.531 3.603 3.520 0.0644 0.3188 -0.8806 48553TIP3 H110764 5.461 3.630 3.459 -0.5155 0.6300 -0.0964 48553TIP3 H210765 5.507 3.515 3.547 0.1448 0.3059 -0.8509 48554TIP3 OH210766 8.953 6.532 12.772 0.3159 -0.2774 0.6141 48554TIP3 H110767 9.004 6.498 12.698 -1.7539 -0.7652 -0.6875 48554TIP3 H210768 8.976 6.476 12.846 -0.2091 -2.1487 -0.5708 48555TIP3 OH210769 4.575 2.129 3.106 0.5719 0.0501 0.2202 48555TIP3 H110770 4.549 2.170 3.023 -0.3706 -1.4598 -0.2549 48555TIP3 H210771 4.511 2.160 3.170 1.2002 1.0792 0.3854 48556TIP3 OH210772 7.863 6.740 5.594 -0.8561 -0.0198 -0.3335 48556TIP3 H110773 7.823 6.709 5.513 0.7299 -1.2594 -0.6828 48556TIP3 H210774 7.929 6.803 5.566 -0.1857 -0.5779 -0.0313 48557TIP3 OH210775 2.031 7.126 13.987 0.0075 0.2156 0.1253 48557TIP3 H110776 2.125 7.110 13.993 0.1147 1.2638 1.8443 48557TIP3 H210777 1.994 7.042 13.960 1.3242 -0.5213 0.5578 48558TIP3 OH210778 4.979 8.678 11.976 0.5445 0.6664 -0.2911 48558TIP3 H110779 5.069 8.706 11.990 0.7384 0.0431 -0.2469 48558TIP3 H210780 4.943 8.667 12.064 0.5106 0.6583 -0.3058 48559TIP3 OH210781 4.270 12.172 4.556 -0.1299 0.4996 -0.0079 48559TIP3 H110782 4.339 12.114 4.589 -1.0204 -0.3469 0.4557 48559TIP3 H210783 4.189 12.123 4.573 -0.9079 1.8429 0.2846 48560TIP3 OH210784 9.607 10.633 3.207 -0.3437 -0.0505 -0.2236 48560TIP3 H110785 9.655 10.684 3.141 1.9688 -1.3604 0.3697 48560TIP3 H210786 9.555 10.571 3.156 0.9997 -0.6811 -0.8592 48561TIP3 OH210787 1.688 4.389 13.015 0.4471 0.1519 0.5539 48561TIP3 H110788 1.663 4.311 13.065 1.2111 0.1786 0.9974 48561TIP3 H210789 1.783 4.396 13.029 0.2527 1.6836 1.2724 48562TIP3 OH210790 8.123 1.833 2.489 0.5192 0.5646 0.8006 48562TIP3 H110791 8.143 1.747 2.527 -1.5141 -0.3234 0.0175 48562TIP3 H210792 8.207 1.879 2.488 1.9033 -1.7864 0.3114 48563TIP3 OH210793 6.860 3.806 0.459 0.1053 0.8373 0.0862 48563TIP3 H110794 6.791 3.739 0.463 -0.1157 1.0619 0.0791 48563TIP3 H210795 6.816 3.887 0.486 0.0936 1.1884 -0.9401 48564TIP3 OH210796 9.407 1.200 3.690 -0.1857 -0.2272 0.4619 48564TIP3 H110797 9.394 1.140 3.616 -0.6809 0.0809 0.3021 48564TIP3 H210798 9.498 1.185 3.715 -0.4883 -1.5456 0.8600 48565TIP3 OH210799 6.912 9.941 11.395 -0.0825 -0.0686 0.8940 48565TIP3 H110800 6.978 9.947 11.326 0.7552 -0.0749 1.6735 48565TIP3 H210801 6.847 10.008 11.373 0.4099 0.2351 0.3574 48566TIP3 OH210802 2.914 10.082 4.299 0.3584 0.1236 0.2767 48566TIP3 H110803 2.967 10.131 4.236 0.2855 0.7911 0.7274 48566TIP3 H210804 2.952 10.103 4.384 2.4736 -3.2079 0.3220 48567TIP3 OH210805 7.341 6.935 3.208 -0.0341 -0.6643 0.2480 48567TIP3 H110806 7.426 6.976 3.222 -0.0700 -0.4380 -0.1720 48567TIP3 H210807 7.296 6.942 3.292 -0.3580 0.9123 -0.0324 48568TIP3 OH210808 10.471 0.752 4.774 -0.2907 -0.1745 0.2231 48568TIP3 H110809 10.489 0.704 4.855 1.4130 0.5497 0.3309 48568TIP3 H210810 10.407 0.818 4.799 -2.4336 -2.1197 0.1368 48569TIP3 OH210811 8.779 3.369 2.348 -0.2400 -0.1835 0.5730 48569TIP3 H110812 8.709 3.419 2.306 -0.2343 1.0864 2.0033 48569TIP3 H210813 8.852 3.375 2.286 -1.0853 -0.8023 -0.5397 48570TIP3 OH210814 10.491 0.109 10.237 0.2231 -0.6948 0.1247 48570TIP3 H110815 10.486 0.022 10.196 -0.7456 -0.4265 -0.3544 48570TIP3 H210816 10.537 0.093 10.320 -1.6648 -2.0403 0.9835 48571TIP3 OH210817 0.701 5.845 11.193 -0.1654 -0.2425 0.1717 48571TIP3 H110818 0.771 5.893 11.238 -0.9737 0.3986 0.7792 48571TIP3 H210819 0.691 5.764 11.243 -1.1084 0.4972 1.2385 48572TIP3 OH210820 9.177 3.008 1.824 -0.3100 0.3140 -0.1968 48572TIP3 H110821 9.091 2.980 1.857 -0.5430 0.4971 -0.6417 48572TIP3 H210822 9.161 3.092 1.782 -0.1172 -0.1324 -1.1971 48573TIP3 OH210823 3.512 9.298 11.202 0.0021 -0.2860 0.0878 48573TIP3 H110824 3.467 9.217 11.223 -0.8054 -0.6948 -2.7675 48573TIP3 H210825 3.443 9.358 11.173 0.8538 0.4590 -0.4802 48574TIP3 OH210826 2.648 0.691 10.167 -0.1790 -0.1190 -0.2640 48574TIP3 H110827 2.654 0.785 10.180 0.3952 -0.4661 2.8698 48574TIP3 H210828 2.695 0.674 10.086 2.1414 2.0274 0.5137 48575TIP3 OH210829 5.588 4.439 0.789 0.1444 0.3715 0.3158 48575TIP3 H110830 5.515 4.379 0.772 0.7809 -0.3454 0.0576 48575TIP3 H210831 5.655 4.384 0.828 2.1806 0.0351 -3.2401 48576TIP3 OH210832 11.096 12.147 2.635 -0.1548 -0.1695 0.3245 48576TIP3 H110833 11.054 12.220 2.681 -0.9751 1.9006 -3.3203 48576TIP3 H210834 11.173 12.127 2.688 -0.8659 2.1231 2.4549 48577TIP3 OH210835 9.436 11.529 4.052 -0.0235 0.6771 0.6613 48577TIP3 H110836 9.529 11.550 4.057 0.1268 -0.1776 1.7163 48577TIP3 H210837 9.392 11.604 4.093 0.1590 1.2521 -0.1673 48578TIP3 OH210838 10.266 11.392 3.829 0.3565 0.7586 -0.7466 48578TIP3 H110839 10.237 11.412 3.918 0.7156 1.0102 -0.6872 48578TIP3 H210840 10.203 11.436 3.772 0.4500 1.0632 -0.6163 48579TIP3 OH210841 9.006 8.634 1.389 -0.2343 0.3605 -0.1337 48579TIP3 H110842 9.080 8.660 1.334 0.4335 -2.4351 -0.7117 48579TIP3 H210843 9.045 8.615 1.474 -0.2984 -0.9389 -0.3860 48580TIP3 OH210844 8.523 11.205 0.207 0.8043 -0.3944 0.2284 48580TIP3 H110845 8.593 11.221 0.270 0.6163 -0.6576 0.5105 48580TIP3 H210846 8.521 11.283 0.152 -1.1335 1.2903 2.5149 48581TIP3 OH210847 4.870 8.408 11.870 -0.2685 0.5705 -0.1747 48581TIP3 H110848 4.787 8.457 11.874 -0.4524 0.2401 0.1066 48581TIP3 H210849 4.933 8.465 11.915 -0.3440 0.8192 -0.3821 48582TIP3 OH210850 4.503 7.915 1.207 0.0997 -0.7104 0.4429 48582TIP3 H110851 4.525 7.828 1.238 0.7716 -0.3372 1.0461 48582TIP3 H210852 4.515 7.972 1.283 -0.8018 -0.1516 0.1959 48583TIP3 OH210853 0.843 6.897 13.799 0.5826 0.1560 -0.2219 48583TIP3 H110854 0.792 6.832 13.751 0.2383 0.4357 -0.2334 48583TIP3 H210855 0.923 6.908 13.748 0.6558 -0.2826 -0.2033 48584TIP3 OH210856 3.223 8.707 0.583 0.4099 -0.7784 -0.1240 48584TIP3 H110857 3.182 8.780 0.536 0.7656 -0.3093 0.2895 48584TIP3 H210858 3.315 8.733 0.590 0.7676 -1.7607 -0.9273 48585TIP3 OH210859 1.565 6.165 0.482 -0.4879 -0.2150 -0.1680 48585TIP3 H110860 1.653 6.184 0.516 -0.4601 3.5541 -1.8529 48585TIP3 H210861 1.580 6.112 0.404 0.4432 1.0860 -0.9146 48586TIP3 OH210862 9.528 6.414 3.801 -0.4745 0.9447 -0.0092 48586TIP3 H110863 9.445 6.370 3.822 -0.4410 -0.0656 -1.8007 48586TIP3 H210864 9.520 6.501 3.840 -1.5092 0.1688 1.6258 48587TIP3 OH210865 5.538 3.833 10.071 0.1133 0.2601 -0.1988 48587TIP3 H110866 5.509 3.746 10.042 -0.2839 1.0846 -2.4381 48587TIP3 H210867 5.604 3.859 10.007 -0.3480 1.9289 -0.0481 48588TIP3 OH210868 2.972 8.278 1.621 -0.1996 -0.1646 -0.4610 48588TIP3 H110869 2.956 8.356 1.674 0.7844 -0.7703 0.7715 48588TIP3 H210870 2.888 8.260 1.578 -0.8092 0.7712 0.3033 48589TIP3 OH210871 1.490 12.089 12.615 0.2248 0.4622 0.2494 48589TIP3 H110872 1.409 12.039 12.599 1.0224 -1.1726 1.1276 48589TIP3 H210873 1.459 12.171 12.654 -1.0229 -0.1340 0.5909 48590TIP3 OH210874 2.922 0.641 10.007 0.3485 0.0406 -0.3673 48590TIP3 H110875 2.903 0.735 9.999 2.5126 0.6423 0.8085 48590TIP3 H210876 2.933 0.611 9.917 -1.0416 0.7233 -0.7991 48591TIP3 OH210877 5.873 7.444 12.902 0.3041 0.1809 0.6437 48591TIP3 H110878 5.825 7.489 12.971 2.1053 0.4458 1.7848 48591TIP3 H210879 5.913 7.515 12.850 1.2246 -0.0245 1.0402 48592TIP3 OH210880 11.819 6.134 13.622 -0.2247 0.3844 -0.7655 48592TIP3 H110881 11.736 6.110 13.581 -1.1857 1.7159 0.2996 48592TIP3 H210882 11.827 6.228 13.608 1.5421 0.1530 -1.5635 48593TIP3 OH210883 5.228 5.871 10.993 -0.0885 0.3059 -0.0658 48593TIP3 H110884 5.254 5.935 10.926 -0.3930 0.1036 -0.3827 48593TIP3 H210885 5.153 5.826 10.954 0.1061 -0.2242 0.1687 48594TIP3 OH210886 3.765 3.052 9.979 0.5846 -0.0553 -0.1666 48594TIP3 H110887 3.805 2.973 9.941 -0.8833 -1.5706 1.2310 48594TIP3 H210888 3.676 3.025 10.001 0.3219 1.7288 1.2293 48595TIP3 OH210889 11.865 10.785 2.082 -0.7920 -0.1494 -0.1772 48595TIP3 H110890 11.931 10.732 2.038 -1.3717 0.6739 -2.1500 48595TIP3 H210891 11.901 10.801 2.169 1.5994 0.1942 -1.1423 48596TIP3 OH210892 2.725 4.139 1.619 -0.1627 0.4305 -0.5741 48596TIP3 H110893 2.746 4.069 1.558 0.4997 1.7968 -2.0068 48596TIP3 H210894 2.809 4.185 1.632 -0.2812 0.1648 1.4196 48597TIP3 OH210895 0.467 6.622 11.289 -0.0983 0.3480 -0.2100 48597TIP3 H110896 0.433 6.695 11.237 -3.6275 -0.9768 -0.0180 48597TIP3 H210897 0.503 6.561 11.224 1.3696 1.4352 -0.4876 48598TIP3 OH210898 12.142 12.103 10.101 -0.4938 0.0030 -0.2267 48598TIP3 H110899 12.089 12.116 10.179 0.1583 1.0056 0.0686 48598TIP3 H210900 12.170 12.011 10.106 1.1581 0.5364 1.7862 48599TIP3 OH210901 7.303 9.618 3.789 0.3668 -0.7128 -0.8775 48599TIP3 H110902 7.328 9.575 3.871 -1.0183 0.9877 0.5019 48599TIP3 H210903 7.352 9.700 3.790 0.4822 -0.7603 -1.8682 48600TIP3 OH210904 10.353 2.539 12.315 -0.1721 -0.4256 0.7179 48600TIP3 H110905 10.404 2.542 12.234 -1.3452 -0.5033 -0.0444 48600TIP3 H210906 10.311 2.453 12.315 0.3478 -0.7022 1.7581 48601TIP3 OH210907 3.668 10.721 2.333 -0.1062 0.0641 1.1401 48601TIP3 H110908 3.623 10.769 2.264 -0.0466 -0.1667 0.9409 48601TIP3 H210909 3.640 10.630 2.322 0.2653 -0.0515 1.1269 48602TIP3 OH210910 9.888 8.167 0.673 0.3443 -0.5355 0.0558 48602TIP3 H110911 9.802 8.193 0.705 0.0562 1.8257 -2.2837 48602TIP3 H210912 9.950 8.201 0.737 -0.3148 1.6431 -0.3877 48603TIP3 OH210913 5.919 4.410 0.871 0.1346 -0.3113 -0.5650 48603TIP3 H110914 5.947 4.370 0.789 0.1030 -0.9752 -0.2572 48603TIP3 H210915 5.950 4.501 0.865 0.6139 -0.5007 -1.0746 48604TIP3 OH210916 5.131 1.674 3.322 -0.5115 0.1049 0.3445 48604TIP3 H110917 5.103 1.622 3.246 -0.4747 -2.3320 1.8916 48604TIP3 H210918 5.224 1.690 3.306 -0.5001 -0.3848 -0.1397 48605TIP3 OH210919 8.302 12.081 2.672 0.1955 0.4869 0.4996 48605TIP3 H110920 8.397 12.083 2.679 0.1636 -0.2164 1.2241 48605TIP3 H210921 8.274 12.017 2.737 -0.8244 1.2870 0.8841 48606TIP3 OH210922 2.732 2.114 1.590 0.0627 0.3671 0.2719 48606TIP3 H110923 2.647 2.101 1.549 -0.3201 -1.8999 1.6185 48606TIP3 H210924 2.794 2.114 1.517 -1.0034 1.6137 -0.6818 48607TIP3 OH210925 8.317 6.854 13.959 0.3244 0.1722 0.3645 48607TIP3 H110926 8.236 6.902 13.976 0.0698 -0.8125 2.1893 48607TIP3 H210927 8.290 6.765 13.939 0.8187 0.5899 -2.5909 48608TIP3 OH210928 4.045 11.173 4.723 0.1275 -0.6469 0.2196 48608TIP3 H110929 4.074 11.083 4.705 2.1513 -0.2351 1.1351 48608TIP3 H210930 4.071 11.223 4.646 2.4005 -0.2126 1.1738 48609TIP3 OH210931 4.017 5.745 10.070 0.1325 -0.1315 0.6891 48609TIP3 H110932 4.038 5.667 10.019 -0.2634 0.9043 -1.1359 48609TIP3 H210933 4.081 5.745 10.141 0.5199 -1.7777 0.3917 48610TIP3 OH210934 10.960 9.513 1.448 -0.7721 -0.0217 -0.1089 48610TIP3 H110935 10.977 9.497 1.355 1.0429 1.7131 -0.1458 48610TIP3 H210936 11.043 9.490 1.491 -0.7835 1.4311 0.7517 48611TIP3 OH210937 1.271 5.900 10.784 0.3755 0.2795 -0.1441 48611TIP3 H110938 1.230 5.817 10.809 0.9160 0.0126 -0.1429 48611TIP3 H210939 1.287 5.945 10.867 -1.9973 1.4175 -0.2056 48612TIP3 OH210940 11.642 6.665 13.854 0.2177 0.0559 0.0311 48612TIP3 H110941 11.713 6.600 13.854 0.4331 0.2229 -2.0419 48612TIP3 H210942 11.638 6.695 13.945 2.8000 0.0077 0.2575 48613TIP3 OH210943 5.033 4.640 5.598 -0.1179 -0.6166 -0.0973 48613TIP3 H110944 5.013 4.577 5.529 -1.6793 -2.3039 1.7963 48613TIP3 H210945 5.123 4.619 5.625 0.8970 0.7089 -2.1715 48614TIP3 OH210946 10.488 5.825 3.678 -0.3913 0.2741 -0.2539 48614TIP3 H110947 10.480 5.739 3.720 1.5716 0.1883 0.0641 48614TIP3 H210948 10.541 5.877 3.739 -1.3804 1.6627 -0.5336 48615TIP3 OH210949 8.644 2.287 4.325 0.0009 0.0218 -0.5227 48615TIP3 H110950 8.687 2.372 4.329 2.3251 -1.0770 -0.2237 48615TIP3 H210951 8.588 2.292 4.248 0.6389 1.5773 -0.9274 48616TIP3 OH210952 9.138 9.747 0.996 -0.1391 0.0035 -0.1111 48616TIP3 H110953 9.073 9.755 0.926 0.4103 -1.2961 -0.8209 48616TIP3 H210954 9.175 9.659 0.984 1.5399 0.5920 0.4459 48617TIP3 OH210955 10.852 9.996 14.014 -0.0293 -0.0747 0.2381 48617TIP3 H110956 10.810 9.999 13.928 0.3888 2.7519 0.0421 48617TIP3 H210957 10.786 10.033 14.073 0.5847 0.2998 0.6942 48618TIP3 OH210958 1.555 11.775 12.446 0.2624 0.0265 -0.0046 48618TIP3 H110959 1.483 11.835 12.463 0.1770 -0.3840 1.1586 48618TIP3 H210960 1.628 11.832 12.420 0.5631 0.8011 2.3034 48619TIP3 OH210961 2.876 0.562 11.781 -0.0086 0.2516 -0.2515 48619TIP3 H110962 2.850 0.520 11.864 0.4943 0.2921 -0.0731 48619TIP3 H210963 2.793 0.582 11.738 -0.3126 1.1668 0.7066 48620TIP3 OH210964 11.435 10.483 0.575 -0.4051 -0.5673 -0.3935 48620TIP3 H110965 11.370 10.487 0.505 -1.5841 -0.5902 0.6715 48620TIP3 H210966 11.384 10.482 0.656 0.9252 -0.4620 0.4848 48621TIP3 OH210967 5.972 7.290 12.050 -0.1958 -0.0680 -0.3070 48621TIP3 H110968 5.935 7.372 12.018 0.7216 0.5685 0.2340 48621TIP3 H210969 6.020 7.314 12.129 0.5853 -1.0293 -0.4677 48622TIP3 OH210970 9.319 12.021 1.984 0.1257 0.3475 -0.0897 48622TIP3 H110971 9.316 11.991 1.893 -0.3274 1.4803 -0.4653 48622TIP3 H210972 9.278 12.107 1.982 -1.0266 -0.1270 1.3990 48623TIP3 OH210973 8.346 4.379 0.516 -0.6660 -0.5706 -0.7782 48623TIP3 H110974 8.377 4.467 0.496 0.5834 -1.1006 -1.2813 48623TIP3 H210975 8.424 4.332 0.547 -1.3468 -1.4506 -0.3470 48624TIP3 OH210976 2.726 3.533 10.551 0.3183 -0.3738 -0.2063 48624TIP3 H110977 2.751 3.509 10.462 1.8142 1.1329 -0.2535 48624TIP3 H210978 2.656 3.596 10.541 1.4988 0.9523 -0.4323 48625TIP3 OH210979 12.093 4.050 1.469 -0.1182 0.3651 0.3747 48625TIP3 H110980 12.171 4.033 1.521 0.3780 0.6830 -0.2575 48625TIP3 H210981 12.114 4.015 1.383 -1.8373 -2.4236 0.9536 48626TIP3 OH210982 3.612 3.861 3.305 -0.1800 0.0831 0.0753 48626TIP3 H110983 3.552 3.842 3.233 -1.9555 2.3149 0.8680 48626TIP3 H210984 3.693 3.817 3.280 -1.5344 -1.4847 -1.9502 48627TIP3 OH210985 5.487 11.533 3.433 0.4434 0.1607 -0.0740 48627TIP3 H110986 5.446 11.553 3.349 0.0155 2.6196 0.6215 48627TIP3 H210987 5.461 11.606 3.490 0.8289 -1.3574 2.1606 48628TIP3 OH210988 1.819 2.990 11.905 -0.6105 0.4294 -0.6819 48628TIP3 H110989 1.896 2.976 11.959 -0.0369 1.8583 -1.0955 48628TIP3 H210990 1.770 2.907 11.911 1.3359 -0.8091 -1.0782 48629TIP3 OH210991 9.062 9.459 8.197 0.1079 0.4211 0.3888 48629TIP3 H110992 9.144 9.433 8.239 0.4953 0.4737 -0.3174 48629TIP3 H210993 9.047 9.548 8.228 0.4138 0.4762 0.3863 48630TIP3 OH210994 5.378 2.619 11.203 0.1202 0.0093 -0.5898 48630TIP3 H110995 5.359 2.552 11.138 0.6119 0.9503 -1.7366 48630TIP3 H210996 5.458 2.590 11.246 0.1823 -0.2789 -0.9000 48631TIP3 OH210997 6.730 2.318 14.183 0.0246 -0.1701 0.2988 48631TIP3 H110998 6.656 2.341 0.006 -0.6982 -1.0471 -0.2645 48631TIP3 H210999 6.795 2.281 0.009 -0.3657 -0.2678 0.6690 48632TIP3 OH211000 9.054 9.967 1.642 0.3834 -0.4763 0.0582 48632TIP3 H111001 9.040 10.060 1.660 0.3375 0.3003 -3.3183 48632TIP3 H211002 9.149 9.955 1.650 0.4404 -0.0268 0.0675 48633TIP3 OH211003 3.893 8.912 0.769 0.0301 0.0894 0.1642 48633TIP3 H111004 3.799 8.927 0.777 -0.3031 -0.1685 -2.6225 48633TIP3 H211005 3.907 8.827 0.810 -0.8158 0.3694 1.1002 48634TIP3 OH211006 11.587 6.708 9.513 0.1447 0.0456 0.1560 48634TIP3 H111007 11.623 6.658 9.440 -1.0704 0.2251 -0.5854 48634TIP3 H211008 11.663 6.728 9.567 0.9109 -1.0457 -0.4680 48635TIP3 OH211009 7.128 11.802 2.283 -0.3227 0.3679 -0.0106 48635TIP3 H111010 7.195 11.743 2.319 -0.0232 -0.7812 -2.2971 48635TIP3 H211011 7.129 11.878 2.342 2.5487 0.1019 0.4210 48636TIP3 OH211012 11.640 8.164 4.659 -0.0327 0.3812 -0.7122 48636TIP3 H111013 11.731 8.169 4.688 -0.9863 -0.3071 2.9632 48636TIP3 H211014 11.619 8.071 4.660 -1.7816 0.6470 2.7524 48637TIP3 OH211015 7.043 7.223 0.815 0.4342 0.5039 -0.5240 48637TIP3 H111016 7.103 7.203 0.743 1.8280 0.1247 0.6936 48637TIP3 H211017 7.100 7.250 0.887 -0.7828 -0.5983 0.9298 48638TIP3 OH211018 4.837 3.295 3.347 0.6041 0.2976 0.6128 48638TIP3 H111019 4.822 3.200 3.352 0.4299 0.2697 -0.3110 48638TIP3 H211020 4.783 3.332 3.417 -0.6257 -0.1451 -0.0832 48639TIP3 OH211021 8.367 11.799 2.259 0.2433 -0.2680 0.3552 48639TIP3 H111022 8.367 11.832 2.169 -0.1220 1.6235 1.0111 48639TIP3 H211023 8.452 11.757 2.269 -0.2044 -1.6999 -1.2512 48640TIP3 OH211024 4.098 1.061 5.243 -0.1493 -0.2901 0.1892 48640TIP3 H111025 4.066 1.020 5.324 0.1959 -1.2552 -0.1430 48640TIP3 H211026 4.044 1.022 5.174 -3.4343 3.6016 0.1998 48641TIP3 OH211027 3.760 9.577 4.954 0.0901 0.5559 0.3745 48641TIP3 H111028 3.734 9.655 4.904 0.9922 0.7393 0.1800 48641TIP3 H211029 3.732 9.595 5.043 0.5266 1.2210 0.3811 48642TIP3 OH211030 2.667 11.704 1.544 -0.5850 -0.2505 0.1627 48642TIP3 H111031 2.728 11.756 1.595 -0.8861 0.7954 -0.5203 48642TIP3 H211032 2.679 11.734 1.454 -1.4256 -0.7048 -0.1102 48643TIP3 OH211033 5.209 0.757 1.307 -0.2061 0.6108 0.3968 48643TIP3 H111034 5.190 0.666 1.331 -0.1668 0.2946 -0.7070 48643TIP3 H211035 5.207 0.757 1.211 -0.2286 1.7841 0.3884 48644TIP3 OH211036 4.704 2.241 13.024 -0.1305 -0.4125 -0.0273 48644TIP3 H111037 4.671 2.242 12.934 -1.4366 -2.4597 0.3842 48644TIP3 H211038 4.733 2.331 13.039 -2.7363 0.7746 -1.4576 48645TIP3 OH211039 7.168 3.233 4.747 0.5742 -0.3248 -0.0183 48645TIP3 H111040 7.215 3.309 4.714 -0.5685 0.3768 -0.0662 48645TIP3 H211041 7.174 3.241 4.842 0.1667 0.0145 -0.0193 48646TIP3 OH211042 6.211 0.799 10.013 -0.3481 -0.0609 0.4559 48646TIP3 H111043 6.253 0.872 10.060 0.3919 -0.6523 0.7259 48646TIP3 H211044 6.117 0.811 10.030 -0.3802 1.6405 -0.6658 48647TIP3 OH211045 9.629 5.761 3.201 -0.2891 -0.0233 -0.4241 48647TIP3 H111046 9.536 5.741 3.197 -0.0547 -1.0896 -1.0670 48647TIP3 H211047 9.646 5.779 3.294 -0.4193 -3.6735 0.4411 48648TIP3 OH211048 6.152 10.576 4.356 -0.4142 0.2063 0.1607 48648TIP3 H111049 6.074 10.607 4.311 0.0447 0.0663 -0.7684 48648TIP3 H211050 6.199 10.525 4.289 0.1589 -0.2309 0.8818 48649TIP3 OH211051 3.574 4.142 3.936 0.0444 -0.3547 -0.0350 48649TIP3 H111052 3.659 4.105 3.958 0.7440 1.0933 -0.1545 48649TIP3 H211053 3.517 4.066 3.921 1.3955 -1.3459 -0.2878 48650TIP3 OH211054 6.091 0.013 0.440 -0.3372 -0.7511 0.2801 48650TIP3 H111055 6.006 0.020 0.483 0.7237 2.2224 2.1815 48650TIP3 H211056 6.077 0.049 0.352 -1.0132 -0.1469 0.6311 48651TIP3 OH211057 8.761 7.861 4.216 0.2948 0.1393 0.0599 48651TIP3 H111058 8.696 7.847 4.285 0.2692 -0.9715 -0.1717 48651TIP3 H211059 8.839 7.815 4.246 0.1245 -0.8058 -0.8553 48652TIP3 OH211060 8.686 7.974 13.692 0.2079 0.1507 0.3331 48652TIP3 H111061 8.601 7.948 13.728 0.1641 -1.8132 -1.0230 48652TIP3 H211062 8.743 7.979 13.768 -0.5942 -0.8060 1.0275 48653TIP3 OH211063 8.823 8.911 0.315 -0.8139 0.3293 -0.1061 48653TIP3 H111064 8.745 8.945 0.359 -1.0546 0.4842 -0.6551 48653TIP3 H211065 8.830 8.962 0.235 -1.4588 -1.2064 -1.1908 48654TIP3 OH211066 6.370 8.540 10.769 0.3777 0.1563 -0.6784 48654TIP3 H111067 6.429 8.584 10.831 -1.9473 0.8579 1.1562 48654TIP3 H211068 6.352 8.606 10.703 -0.7383 1.0223 0.4456 48655TIP3 OH211069 5.215 5.550 2.609 -0.2857 0.3879 0.0773 48655TIP3 H111070 5.143 5.515 2.662 -0.3584 0.8975 0.3231 48655TIP3 H211071 5.252 5.621 2.663 -0.0358 0.5750 -0.3370 48656TIP3 OH211072 8.849 3.081 12.450 0.3315 -0.1988 0.2819 48656TIP3 H111073 8.879 3.166 12.481 -0.2877 0.6797 -1.3625 48656TIP3 H211074 8.799 3.045 12.523 -0.6844 1.5475 0.5306 48657TIP3 OH211075 4.999 8.217 5.312 -0.3429 -0.0287 0.6094 48657TIP3 H111076 5.044 8.186 5.390 0.5870 1.7680 0.8363 48657TIP3 H211077 4.922 8.161 5.304 1.7573 -3.0930 0.3311 48658TIP3 OH211078 8.548 2.366 12.137 -0.2569 -0.6176 0.5719 48658TIP3 H111079 8.489 2.440 12.150 1.2490 0.8446 -0.4758 48658TIP3 H211080 8.578 2.344 12.225 -1.0114 -0.2474 0.9381 48659TIP3 OH211081 11.714 11.270 11.154 -0.4110 0.2990 -0.0866 48659TIP3 H111082 11.634 11.274 11.101 0.5787 -0.9027 -1.7850 48659TIP3 H211083 11.683 11.257 11.243 -2.1177 0.0609 -0.6775 48660TIP3 OH211084 7.239 10.288 0.022 0.3066 0.3428 0.3094 48660TIP3 H111085 7.319 10.321 0.062 -0.7631 1.0345 1.9617 48660TIP3 H211086 7.178 10.277 0.094 -0.7588 -1.2456 -0.7667 48661TIP3 OH211087 2.348 10.282 11.364 -0.0705 0.4209 0.3571 48661TIP3 H111088 2.373 10.208 11.309 -0.0839 0.4004 0.3788 48661TIP3 H211089 2.302 10.242 11.438 1.5100 0.2719 1.3191 48662TIP3 OH211090 3.406 10.770 2.557 -0.2334 -0.1652 -0.0977 48662TIP3 H111091 3.328 10.796 2.508 0.0901 -0.1512 -0.6248 48662TIP3 H211092 3.443 10.698 2.505 0.0684 -0.2121 0.1806 48663TIP3 OH211093 6.277 8.584 5.544 -0.8238 0.0798 -0.1669 48663TIP3 H111094 6.219 8.509 5.553 0.5210 -1.2451 -1.9370 48663TIP3 H211095 6.362 8.554 5.577 -0.4863 1.1622 0.0143 48664TIP3 OH211096 11.235 1.835 0.812 -0.1818 0.8522 0.2764 48664TIP3 H111097 11.193 1.892 0.876 -0.0737 -0.2224 1.3472 48664TIP3 H211098 11.273 1.895 0.747 -2.6520 1.8750 -0.3186 48665TIP3 OH211099 12.063 2.630 1.461 0.2756 -0.1412 0.6779 48665TIP3 H111100 12.061 2.615 1.556 -2.3809 1.0479 0.9045 48665TIP3 H211101 12.031 2.719 1.450 0.3107 -0.3317 -1.3666 48666TIP3 OH211102 10.155 0.331 1.234 0.0820 0.0457 0.6416 48666TIP3 H111103 10.248 0.318 1.249 0.4465 1.2294 -0.4587 48666TIP3 H211104 10.149 0.411 1.183 -1.5161 -0.2686 0.2625 48667TIP3 OH211105 0.656 6.699 5.556 0.0240 0.0166 0.3902 48667TIP3 H111106 0.629 6.611 5.533 0.8653 -0.6612 1.8526 48667TIP3 H211107 0.576 6.743 5.583 -0.3260 -0.4620 0.1338 48668TIP3 OH211108 9.930 9.606 9.629 0.0590 -0.6235 0.0434 48668TIP3 H111109 9.958 9.680 9.575 1.0846 -0.5048 0.7125 48668TIP3 H211110 9.858 9.640 9.681 -0.3656 -0.4919 -0.6235 48669TIP3 OH211111 2.203 3.042 10.675 -0.0628 -0.6150 -0.5372 48669TIP3 H111112 2.202 3.096 10.754 -1.1145 1.0074 -1.6163 48669TIP3 H211113 2.148 2.967 10.697 0.7298 -0.8726 0.6938 48670TIP3 OH211114 5.379 4.119 2.555 0.3652 0.0405 0.1473 48670TIP3 H111115 5.313 4.057 2.523 -0.9105 0.7414 1.3392 48670TIP3 H211116 5.337 4.205 2.545 0.7987 0.4382 1.6043 48671TIP3 OH211117 10.107 7.666 3.847 0.6404 0.1591 0.6468 48671TIP3 H111118 10.103 7.708 3.761 -1.0043 -2.3399 -0.6293 48671TIP3 H211119 10.183 7.609 3.842 0.1764 -0.4598 0.6009 48672TIP3 OH211120 5.292 1.809 0.813 0.2245 -0.2004 -0.0495 48672TIP3 H111121 5.223 1.874 0.803 -0.2140 -0.6593 -0.0672 48672TIP3 H211122 5.319 1.816 0.905 2.9075 2.6776 -0.8906 48673TIP3 OH211123 1.921 11.457 14.018 0.4896 -0.4034 0.4967 48673TIP3 H111124 1.848 11.396 14.010 0.4502 -0.6155 2.0519 48673TIP3 H211125 1.929 11.496 13.932 -1.4447 -0.4084 0.2558 48674TIP3 OH211126 4.626 7.567 10.779 -0.0261 0.1737 0.2483 48674TIP3 H111127 4.608 7.577 10.872 -0.4477 0.8617 0.1013 48674TIP3 H211128 4.623 7.472 10.764 -0.0179 0.0649 0.9205 48675TIP3 OH211129 3.216 1.656 12.251 0.1035 -0.1386 1.1800 48675TIP3 H111130 3.125 1.687 12.243 0.5826 1.0856 0.1903 48675TIP3 H211131 3.234 1.661 12.345 -0.3640 1.1088 1.2226 48676TIP3 OH211132 8.977 10.187 3.167 -0.0332 -0.1360 0.0690 48676TIP3 H111133 8.965 10.161 3.076 0.8505 0.4349 -0.2252 48676TIP3 H211134 8.889 10.209 3.198 -0.2325 0.4369 -0.8848 48677TIP3 OH211135 1.034 12.003 1.951 0.3907 0.0523 0.1279 48677TIP3 H111136 0.944 12.027 1.973 0.4714 0.8479 -0.3848 48677TIP3 H211137 1.074 12.084 1.920 1.5806 -0.0630 1.2793 48678TIP3 OH211138 1.920 4.519 13.220 -0.7533 0.8481 -0.3277 48678TIP3 H111139 1.974 4.590 13.187 0.3207 0.5946 0.8023 48678TIP3 H211140 1.835 4.560 13.240 -0.8525 1.3411 -1.6878 48679TIP3 OH211141 4.633 9.908 10.180 -0.3689 -0.3912 0.1170 48679TIP3 H111142 4.595 9.857 10.108 -0.0794 0.8334 -0.9317 48679TIP3 H211143 4.700 9.850 10.217 1.1902 -0.1869 -2.1716 48680TIP3 OH211144 3.494 1.529 13.323 0.4163 0.3948 0.4494 48680TIP3 H111145 3.535 1.613 13.347 1.9691 -0.8823 2.6020 48680TIP3 H211146 3.416 1.524 13.379 1.2178 -0.2907 1.5317 48681TIP3 OH211147 1.398 3.814 5.688 -0.2533 -0.1485 -0.1846 48681TIP3 H111148 1.317 3.855 5.719 0.1828 0.8017 -0.2549 48681TIP3 H211149 1.369 3.737 5.640 -1.2696 1.1436 -1.7724 48682TIP3 OH211150 11.528 6.344 10.052 -0.3342 0.0679 0.3312 48682TIP3 H111151 11.574 6.264 10.076 -1.6268 -1.3074 -1.5430 48682TIP3 H211152 11.558 6.364 9.964 -0.3258 1.4683 0.6280 48683TIP3 OH211153 1.022 8.583 1.736 -0.0515 0.0651 0.2796 48683TIP3 H111154 0.943 8.637 1.736 0.4558 0.8485 -0.5760 48683TIP3 H211155 1.051 8.584 1.645 -0.3016 -2.1051 0.1258 48684TIP3 OH211156 9.850 6.762 13.132 -0.4959 -0.3242 0.5738 48684TIP3 H111157 9.828 6.850 13.104 -0.3124 0.1410 1.8646 48684TIP3 H211158 9.897 6.725 13.057 0.3147 1.0217 0.3822 48685TIP3 OH211159 8.560 11.014 10.988 0.5627 0.4629 -0.4533 48685TIP3 H111160 8.583 11.053 11.073 1.0017 -0.3001 -0.2105 48685TIP3 H211161 8.497 10.946 11.009 0.5160 0.4095 -0.7634 48686TIP3 OH211162 1.732 4.466 2.362 -1.0406 0.1730 0.3345 48686TIP3 H111163 1.662 4.407 2.388 -1.0773 -0.3015 -0.8052 48686TIP3 H211164 1.746 4.522 2.439 -0.3859 -1.8772 1.8015 48687TIP3 OH211165 0.865 9.803 13.502 0.0981 -0.9823 0.2171 48687TIP3 H111166 0.926 9.826 13.432 -1.0330 0.0355 -0.4613 48687TIP3 H211167 0.918 9.750 13.562 2.0830 1.0319 0.4086 48688TIP3 OH211168 1.512 8.175 12.667 0.1634 -0.4628 -0.3248 48688TIP3 H111169 1.423 8.142 12.658 -0.4098 1.1061 -0.7309 48688TIP3 H211170 1.532 8.213 12.581 -0.6985 3.6339 1.0704 48689TIP3 OH211171 9.671 3.583 9.312 -0.0485 0.3331 -0.5406 48689TIP3 H111172 9.675 3.512 9.376 0.0412 0.3444 -0.5352 48689TIP3 H211173 9.757 3.582 9.270 -0.9070 -1.3480 -2.4495 48690TIP3 OH211174 6.520 0.629 11.574 -0.4042 0.1473 0.4630 48690TIP3 H111175 6.527 0.584 11.658 -0.8477 -0.7329 0.0400 48690TIP3 H211176 6.462 0.573 11.522 0.2427 0.4444 -0.5892 48691TIP3 OH211177 2.504 7.598 9.518 -0.3578 -0.3793 0.0877 48691TIP3 H111178 2.512 7.533 9.588 -1.2035 -0.4807 0.1009 48691TIP3 H211179 2.594 7.616 9.491 -0.1250 -2.2961 -0.5893 48692TIP3 OH211180 9.222 6.939 10.764 -0.6325 0.1445 -0.5722 48692TIP3 H111181 9.274 7.002 10.814 -1.6851 -1.5969 3.0652 48692TIP3 H211182 9.275 6.920 10.687 2.7216 0.7151 1.3993 48693TIP3 OH211183 0.437 4.591 8.968 0.6064 -0.0256 0.2165 48693TIP3 H111184 0.446 4.499 8.944 -2.7574 -0.2876 -0.4520 48693TIP3 H211185 0.411 4.635 8.887 -1.3189 0.8288 1.2256 48694TIP3 OH211186 7.888 7.786 1.627 0.3268 0.2015 -0.2196 48694TIP3 H111187 7.895 7.699 1.587 -1.2289 0.4176 -1.0380 48694TIP3 H211188 7.929 7.776 1.713 -0.3530 -1.5091 -0.0548 48695TIP3 OH211189 11.868 3.127 1.760 -0.0415 0.1518 -0.1483 48695TIP3 H111190 11.948 3.171 1.790 0.1634 -0.5421 0.3377 48695TIP3 H211191 11.808 3.199 1.739 0.4655 0.6702 0.1403 48696TIP3 OH211192 9.278 3.482 12.995 -0.1446 -0.1804 -0.5893 48696TIP3 H111193 9.337 3.524 12.932 -0.0742 -0.6722 -0.8570 48696TIP3 H211194 9.194 3.477 12.948 -0.6249 1.1964 0.0548 48697TIP3 OH211195 4.341 2.888 2.312 -0.7979 0.1658 0.1923 48697TIP3 H111196 4.435 2.874 2.321 -0.9560 0.4324 2.7941 48697TIP3 H211197 4.333 2.974 2.272 0.0693 0.7240 1.1939 48698TIP3 OH211198 6.100 9.730 11.604 -0.5911 -0.1265 -0.1235 48698TIP3 H111199 6.014 9.687 11.612 -0.5776 -0.3448 -1.0815 48698TIP3 H211200 6.135 9.729 11.693 -1.4709 -0.2716 0.2354 48699TIP3 OH211201 9.472 0.888 10.739 -0.4428 -0.2092 0.4500 48699TIP3 H111202 9.427 0.910 10.821 0.1667 -0.0316 0.7406 48699TIP3 H211203 9.428 0.809 10.708 0.0603 -0.9324 1.5400 48700TIP3 OH211204 4.006 3.446 3.453 -0.2575 -0.0494 0.0432 48700TIP3 H111205 3.923 3.418 3.416 0.2084 -1.8182 0.2461 48700TIP3 H211206 3.986 3.529 3.496 -1.5491 0.3446 -1.2372 48701TIP3 OH211207 9.187 8.124 9.773 0.0826 -0.0472 0.2733 48701TIP3 H111208 9.154 8.049 9.822 -0.4445 0.3215 0.5040 48701TIP3 H211209 9.150 8.114 9.685 -1.6984 0.9935 0.8526 48702TIP3 OH211210 4.108 10.728 9.729 0.2088 0.2312 -0.5975 48702TIP3 H111211 4.103 10.722 9.634 0.3156 1.4318 -0.6885 48702TIP3 H211212 4.106 10.821 9.748 0.9989 0.0432 0.5345 48703TIP3 OH211213 6.180 11.613 3.447 -0.5378 0.2371 -0.0207 48703TIP3 H111214 6.241 11.555 3.492 -1.3883 0.6593 1.7913 48703TIP3 H211215 6.113 11.555 3.411 0.3797 -0.1438 -1.1346 48704TIP3 OH211216 7.565 10.331 11.992 0.1233 0.3616 -0.1284 48704TIP3 H111217 7.514 10.412 11.997 -2.1559 -0.9852 -0.3490 48704TIP3 H211218 7.533 10.277 12.064 -0.6612 -1.5271 -1.7829 48705TIP3 OH211219 3.751 4.502 0.814 -0.3086 -0.8206 0.2733 48705TIP3 H111220 3.660 4.505 0.783 -0.7133 -2.9129 1.0417 48705TIP3 H211221 3.803 4.494 0.734 -0.4063 3.5571 -0.4481 48706TIP3 OH211222 11.860 8.958 10.146 0.1160 -0.2966 -0.2645 48706TIP3 H111223 11.845 8.864 10.138 -1.9338 -0.0696 0.2567 48706TIP3 H211224 11.783 8.998 10.106 0.2401 1.1269 0.8414 48707TIP3 OH211225 7.404 10.850 1.723 0.2155 -0.0270 0.1898 48707TIP3 H111226 7.325 10.881 1.768 0.1054 -0.1181 0.0595 48707TIP3 H211227 7.460 10.816 1.793 0.8170 1.4793 0.4840 48708TIP3 OH211228 11.249 0.790 11.963 -0.0910 0.2007 -0.1775 48708TIP3 H111229 11.330 0.837 11.985 0.0655 -0.0674 -0.1788 48708TIP3 H211230 11.179 0.845 11.998 -0.0419 1.5110 -1.9945 48709TIP3 OH211231 4.032 3.764 3.465 0.4212 0.2439 -0.0673 48709TIP3 H111232 4.023 3.854 3.496 -0.2063 0.1766 -0.0361 48709TIP3 H211233 3.979 3.760 3.385 0.1254 -0.1879 0.1385 48710TIP3 OH211234 7.117 1.559 11.453 0.4970 0.2870 0.2490 48710TIP3 H111235 7.161 1.482 11.415 1.4035 0.1723 1.4969 48710TIP3 H211236 7.189 1.617 11.478 -0.1045 0.6086 1.2513 48711TIP3 OH211237 1.197 11.606 11.266 -0.0950 -0.5994 0.2683 48711TIP3 H111238 1.132 11.632 11.331 -0.2179 0.4297 -0.2343 48711TIP3 H211239 1.234 11.689 11.236 0.3291 -1.0905 -0.5920 48712TIP3 OH211240 5.115 10.217 11.233 0.2189 -0.4074 0.1154 48712TIP3 H111241 5.200 10.179 11.212 1.3453 0.9653 1.8136 48712TIP3 H211242 5.088 10.261 11.153 3.0994 2.5436 0.5472 48713TIP3 OH211243 8.341 4.533 13.236 0.2185 0.0838 0.2582 48713TIP3 H111244 8.364 4.533 13.143 -1.1263 3.6946 -0.2338 48713TIP3 H211245 8.247 4.549 13.237 0.2223 0.1680 2.2628 48714TIP3 OH211246 7.357 5.728 9.462 -0.2420 -0.2085 -0.5510 48714TIP3 H111247 7.302 5.774 9.525 -1.1759 -1.1666 -0.6452 48714TIP3 H211248 7.319 5.640 9.456 2.2913 -1.5101 0.7008 48715TIP3 OH211249 3.260 1.289 2.498 0.1332 0.1229 -0.9038 48715TIP3 H111250 3.230 1.373 2.464 -2.1331 0.2136 1.0752 48715TIP3 H211251 3.194 1.226 2.469 0.1459 -0.4132 0.1795 48716TIP3 OH211252 11.798 11.746 3.934 -0.0964 0.4630 0.0618 48716TIP3 H111253 11.792 11.841 3.933 1.0789 0.5721 0.9968 48716TIP3 H211254 11.801 11.723 4.027 2.5706 -0.2414 -0.1338 48717TIP3 OH211255 7.580 0.222 9.699 0.6237 0.3353 0.6630 48717TIP3 H111256 7.570 0.283 9.626 1.4149 -1.5667 -1.1649 48717TIP3 H211257 7.548 0.139 9.665 -0.1014 -0.3819 2.9369 48718TIP3 OH211258 3.769 11.285 2.606 -0.0407 -0.0134 0.5333 48718TIP3 H111259 3.721 11.252 2.530 0.8548 0.9373 -0.4729 48718TIP3 H211260 3.730 11.371 2.624 0.7333 0.4288 0.1819 48719TIP3 OH211261 4.059 2.669 13.495 -0.1602 -0.3736 -0.1468 48719TIP3 H111262 4.016 2.693 13.413 -3.0951 0.8164 1.5797 48719TIP3 H211263 4.141 2.718 13.494 -1.2933 1.6426 -1.3224 48720TIP3 OH211264 6.101 12.053 0.848 0.5720 -0.3676 -0.1555 48720TIP3 H111265 6.165 11.984 0.829 0.7042 0.0997 -1.4746 48720TIP3 H211266 6.045 12.015 0.916 0.8961 -1.6250 -0.5654 48721TIP3 OH211267 9.648 4.077 13.556 0.0002 -0.2651 -0.1166 48721TIP3 H111268 9.580 4.016 13.528 -1.1705 0.1655 1.6630 48721TIP3 H211269 9.632 4.156 13.503 -0.8164 -0.2077 0.2046 48722TIP3 OH211270 4.637 10.767 2.522 -0.3911 0.3265 0.4893 48722TIP3 H111271 4.695 10.696 2.495 -0.2887 0.1712 1.1019 48722TIP3 H211272 4.646 10.770 2.617 -0.2957 1.2496 0.4580 48723TIP3 OH211273 6.913 7.328 11.295 -0.1068 0.0631 0.2335 48723TIP3 H111274 6.835 7.358 11.340 -0.9136 -0.0326 -1.0451 48723TIP3 H211275 6.883 7.256 11.240 0.7669 0.3344 -0.6381 48724TIP3 OH211276 2.369 1.199 3.803 0.2974 0.3147 0.4561 48724TIP3 H111277 2.411 1.260 3.863 2.2782 0.1958 -0.7219 48724TIP3 H211278 2.352 1.250 3.724 0.6019 -0.2717 -0.0019 48725TIP3 OH211279 3.247 11.649 11.269 0.2958 0.2547 0.3348 48725TIP3 H111280 3.283 11.562 11.253 -0.6362 -0.0813 0.0022 48725TIP3 H211281 3.157 11.633 11.297 0.6682 1.0236 2.1119 48726TIP3 OH211282 11.588 3.804 4.837 0.3572 0.3778 -0.4211 48726TIP3 H111283 11.583 3.894 4.869 -3.8810 0.1555 0.2059 48726TIP3 H211284 11.655 3.763 4.890 1.4855 2.8140 0.1792 48727TIP3 OH211285 7.709 9.965 2.016 0.4462 0.4380 -0.0327 48727TIP3 H111286 7.779 9.907 2.045 0.2876 -0.1608 -0.8311 48727TIP3 H211287 7.729 9.985 1.925 0.2930 1.3485 0.1167 48728TIP3 OH211288 9.980 9.221 4.254 -0.8238 0.8440 0.8122 48728TIP3 H111289 9.970 9.303 4.206 1.0236 2.4437 2.9647 48728TIP3 H211290 9.988 9.154 4.186 -2.4623 2.3901 -1.0014 48729TIP3 OH211291 7.620 3.514 0.752 -0.1780 0.7832 -0.0587 48729TIP3 H111292 7.532 3.544 0.732 -0.8350 -0.9972 -0.0233 48729TIP3 H211293 7.610 3.421 0.772 1.4976 0.8594 1.3979 48730TIP3 OH211294 7.558 0.563 10.011 0.3217 -0.2469 -0.3749 48730TIP3 H111295 7.604 0.480 10.026 1.4028 0.1049 -1.5993 48730TIP3 H211296 7.470 0.536 9.984 0.6109 -0.9972 -0.6024 48731TIP3 OH211297 9.386 0.357 11.093 -0.0162 0.3383 0.4467 48731TIP3 H111298 9.476 0.327 11.103 0.6637 2.4588 1.2942 48731TIP3 H211299 9.333 0.291 11.137 1.2384 -0.3183 1.0026 48732TIP3 OH211300 3.061 0.441 2.230 -0.0180 0.4023 0.1344 48732TIP3 H111301 3.014 0.498 2.291 1.5200 2.2984 -0.3473 48732TIP3 H211302 3.031 0.468 2.144 -1.5336 -1.6730 -0.0541 48733TIP3 OH211303 10.374 3.848 3.603 -0.0951 -0.6801 -0.7397 48733TIP3 H111304 10.280 3.831 3.608 0.2494 -3.0039 -0.7947 48733TIP3 H211305 10.394 3.846 3.510 -0.0715 0.5388 -0.7765 48734TIP3 OH211306 10.613 8.132 4.626 -0.1174 0.6870 0.2770 48734TIP3 H111307 10.698 8.167 4.600 0.5908 -2.0736 -1.4292 48734TIP3 H211308 10.592 8.180 4.706 2.4517 2.2906 0.1187 48735TIP3 OH211309 3.902 10.319 12.008 -0.1625 -0.1102 -0.5290 48735TIP3 H111310 3.857 10.330 12.091 0.0255 1.4103 -0.6004 48735TIP3 H211311 3.833 10.289 11.948 -0.0287 -2.5049 0.4218 48736TIP3 OH211312 1.365 0.873 10.921 -0.1269 0.1319 -0.7453 48736TIP3 H111313 1.378 0.820 10.843 -0.9348 -0.5488 -0.4339 48736TIP3 H211314 1.415 0.829 10.990 2.2189 1.8047 -1.2670 48737TIP3 OH211315 7.188 12.024 4.854 0.6533 -0.7281 -0.4440 48737TIP3 H111316 7.245 12.041 4.929 -1.5241 0.5373 1.0237 48737TIP3 H211317 7.184 12.108 4.807 -0.8710 -0.4481 0.1381 48738TIP3 OH211318 10.837 7.259 1.245 -0.5171 0.4119 -0.5394 48738TIP3 H111319 10.783 7.270 1.167 -0.0311 2.0839 -0.6932 48738TIP3 H211320 10.810 7.331 1.303 -0.4781 -0.4692 0.6005 48739TIP3 OH211321 9.235 10.742 11.391 0.4922 0.0295 0.0816 48739TIP3 H111322 9.288 10.691 11.330 -0.0859 2.6390 -2.8709 48739TIP3 H211323 9.251 10.833 11.367 -2.2928 1.0886 1.6801 48740TIP3 OH211324 11.265 5.323 1.322 0.2230 0.5916 0.6434 48740TIP3 H111325 11.228 5.241 1.291 -0.2104 0.5345 1.2947 48740TIP3 H211326 11.190 5.381 1.334 0.3443 0.5281 1.8269 48741TIP3 OH211327 3.479 6.319 1.140 -0.4012 -0.1461 -0.0809 48741TIP3 H111328 3.517 6.363 1.216 0.5696 0.5117 -0.9042 48741TIP3 H211329 3.552 6.314 1.077 -1.3710 0.0213 -1.2530 48742TIP3 OH211330 2.507 9.223 10.260 0.1661 0.4180 -0.4124 48742TIP3 H111331 2.488 9.266 10.344 0.0674 -0.8455 0.2228 48742TIP3 H211332 2.424 9.185 10.233 0.1946 0.8364 -1.1043 48743TIP3 OH211333 6.273 0.529 13.130 0.1824 -0.0525 -0.3970 48743TIP3 H111334 6.226 0.551 13.050 0.6399 1.1908 -0.3399 48743TIP3 H211335 6.207 0.532 13.199 0.3839 2.2687 -0.2231 48744TIP3 OH211336 5.266 10.337 1.320 0.0760 -0.1143 0.6117 48744TIP3 H111337 5.305 10.422 1.341 0.3422 0.2421 -1.1715 48744TIP3 H211338 5.337 10.275 1.330 0.2512 0.0793 0.5827 48745TIP3 OH211339 8.903 1.813 2.595 0.6786 0.3225 -0.0312 48745TIP3 H111340 8.834 1.879 2.594 0.7485 0.4003 0.5343 48745TIP3 H211341 8.926 1.802 2.687 -0.5185 -1.7196 0.0935 48746TIP3 OH211342 1.180 4.201 3.340 -0.4312 0.3329 -0.5114 48746TIP3 H111343 1.153 4.292 3.341 4.4036 2.1969 -3.3569 48746TIP3 H211344 1.192 4.178 3.432 -0.7277 2.9708 0.2485 48747TIP3 OH211345 4.136 7.275 14.103 0.1237 0.3065 0.0980 48747TIP3 H111346 4.056 7.223 14.099 1.2045 -1.3369 -2.6481 48747TIP3 H211347 4.167 7.263 14.193 -1.6875 -0.5514 0.6671 48748TIP3 OH211348 9.687 7.379 11.751 -0.2359 0.9562 0.0964 48748TIP3 H111349 9.675 7.474 11.748 1.9443 1.2657 -0.8849 48748TIP3 H211350 9.651 7.353 11.836 0.5600 2.8985 1.0846 48749TIP3 OH211351 8.341 4.190 12.073 0.0314 -0.2452 0.0258 48749TIP3 H111352 8.394 4.168 11.997 -1.0432 -3.2694 0.0283 48749TIP3 H211353 8.404 4.206 12.143 0.9814 -1.0049 -0.6322 48750TIP3 OH211354 5.262 7.422 13.242 -0.2292 -0.0067 0.0847 48750TIP3 H111355 5.310 7.504 13.232 -0.8832 0.5586 1.3893 48750TIP3 H211356 5.224 7.426 13.329 0.4705 -2.1017 0.5663 48751TIP3 OH211357 5.510 0.663 14.090 -0.0412 0.7222 0.1051 48751TIP3 H111358 5.437 0.620 14.135 0.8626 0.2699 1.1934 48751TIP3 H211359 5.474 0.689 14.006 -0.5586 -2.6181 -0.8698 48752TIP3 OH211360 3.304 0.873 0.885 -0.1115 -0.1647 -0.2478 48752TIP3 H111361 3.317 0.801 0.946 -1.9268 1.3172 2.0979 48752TIP3 H211362 3.229 0.847 0.832 0.4324 -0.7688 -0.7319 48753TIP3 OH211363 3.231 9.090 12.445 -0.5304 0.7102 -0.6457 48753TIP3 H111364 3.202 9.020 12.504 1.3880 0.0187 -0.4254 48753TIP3 H211365 3.174 9.083 12.369 -0.4397 -1.1074 -0.6011 48754TIP3 OH211366 11.496 6.881 8.987 0.1304 0.1347 -0.0316 48754TIP3 H111367 11.542 6.814 8.937 1.8852 1.2019 0.0584 48754TIP3 H211368 11.418 6.901 8.935 0.7718 -0.3546 -1.2055 48755TIP3 OH211369 8.737 10.559 11.154 0.0227 0.4776 -0.6649 48755TIP3 H111370 8.652 10.514 11.152 -0.2177 0.9001 -0.0770 48755TIP3 H211371 8.773 10.538 11.240 0.0240 1.2024 -0.4866 48756TIP3 OH211372 9.376 0.951 13.089 -0.2677 0.0574 -0.4693 48756TIP3 H111373 9.454 0.902 13.061 -0.5134 0.2464 -1.5130 48756TIP3 H211374 9.371 1.025 13.029 -2.0613 -0.7222 -1.3449 48757TIP3 OH211375 3.486 11.524 13.435 0.5421 0.1037 -0.5896 48757TIP3 H111376 3.577 11.509 13.409 1.6470 0.0108 2.8463 48757TIP3 H211377 3.482 11.495 13.526 -3.4320 -1.5777 -1.0950 48758TIP3 OH211378 8.766 8.061 1.713 -0.3231 -0.6323 0.2896 48758TIP3 H111379 8.712 8.011 1.652 -0.6322 0.5245 -0.4154 48758TIP3 H211380 8.705 8.124 1.752 0.3323 0.0840 0.1698 48759TIP3 OH211381 8.275 11.735 13.537 -0.4174 0.5493 0.3315 48759TIP3 H111382 8.339 11.788 13.584 0.6228 0.1238 -0.5372 48759TIP3 H211383 8.287 11.760 13.445 -0.1343 -0.8944 -0.0594 48760TIP3 OH211384 6.638 4.993 11.003 -0.0594 -0.5139 0.4952 48760TIP3 H111385 6.576 5.012 10.933 1.0589 -0.4210 -0.4946 48760TIP3 H211386 6.604 4.914 11.044 -1.6629 0.3808 0.9868 48761TIP3 OH211387 8.361 3.204 4.271 0.3196 0.4286 -0.2200 48761TIP3 H111388 8.288 3.142 4.265 -1.2193 2.1810 -0.7254 48761TIP3 H211389 8.320 3.290 4.259 2.4975 1.4882 -0.5418 48762TIP3 OH211390 12.213 6.270 11.531 -0.3700 0.1261 -1.1030 48762TIP3 H111391 12.164 6.223 11.598 1.3600 -0.6742 -0.3119 48762TIP3 H211392 12.165 6.352 11.517 -0.6109 0.4735 1.3946 48763TIP3 OH211393 1.036 2.188 2.303 -0.6740 0.5526 0.0729 48763TIP3 H111394 1.070 2.107 2.265 -1.0648 1.0605 -1.4130 48763TIP3 H211395 0.942 2.185 2.285 -1.2593 -0.1362 2.8268 48764TIP3 OH211396 2.568 8.210 12.746 0.1602 -0.0162 0.2476 48764TIP3 H111397 2.512 8.264 12.691 1.7301 0.4520 -0.9511 48764TIP3 H211398 2.510 8.178 12.815 -1.0641 2.2820 0.3633 48765TIP3 OH211399 3.169 11.904 11.408 -0.5545 0.0989 0.0509 48765TIP3 H111400 3.158 11.990 11.368 -2.5689 -0.3542 -0.5130 48765TIP3 H211401 3.207 11.849 11.340 -0.1881 0.3019 0.0918 48766TIP3 OH211402 11.393 10.021 13.520 0.0147 -0.3782 0.3979 48766TIP3 H111403 11.468 10.042 13.576 -0.0304 -0.1747 0.3820 48766TIP3 H211404 11.406 10.076 13.442 0.0670 -0.6435 0.2168 48767TIP3 OH211405 6.400 4.906 2.257 -0.5768 0.1319 -0.3455 48767TIP3 H111406 6.451 4.826 2.259 -0.3901 0.2254 -1.0323 48767TIP3 H211407 6.396 4.930 2.164 0.7283 1.7659 -0.0429 48768TIP3 OH211408 12.113 11.743 12.456 0.2196 -0.0757 -0.2898 48768TIP3 H111409 12.124 11.838 12.453 -0.6070 0.0524 0.3794 48768TIP3 H211410 12.064 11.727 12.537 0.5054 -1.0884 -0.3023 48769TIP3 OH211411 5.667 2.850 4.352 -0.8540 -0.3888 0.5096 48769TIP3 H111412 5.741 2.857 4.291 0.6306 -1.8488 2.0313 48769TIP3 H211413 5.592 2.829 4.297 -0.1161 0.9219 -1.0707 48770TIP3 OH211414 7.749 9.717 2.392 0.1475 -0.0092 0.8922 48770TIP3 H111415 7.770 9.634 2.349 0.8111 0.0950 0.9943 48770TIP3 H211416 7.696 9.694 2.467 -1.3452 -0.1725 -0.1647 48771TIP3 OH211417 9.375 9.475 2.072 -0.1718 0.0195 -0.6908 48771TIP3 H111418 9.359 9.479 1.977 3.6812 1.9917 -1.4410 48771TIP3 H211419 9.324 9.548 2.107 0.1177 0.6792 -1.5978 48772TIP3 OH211420 6.131 1.414 4.717 -0.3405 -0.2500 -0.1920 48772TIP3 H111421 6.069 1.487 4.718 -0.2306 -0.1509 -0.5967 48772TIP3 H211422 6.137 1.389 4.625 -0.0100 -0.4603 -0.1138 48773TIP3 OH211423 11.632 5.179 3.808 0.2924 0.2137 -0.3922 48773TIP3 H111424 11.710 5.210 3.856 2.7334 -3.3909 -1.6087 48773TIP3 H211425 11.639 5.221 3.722 -0.7223 2.0106 0.3606 48774TIP3 OH211426 1.581 10.691 10.013 0.3729 -0.5625 1.3234 48774TIP3 H111427 1.569 10.747 10.089 -1.6403 0.5090 0.2855 48774TIP3 H211428 1.533 10.611 10.033 -0.6108 -0.0669 0.9922 48775TIP3 OH211429 8.020 0.374 14.039 0.6134 0.1993 -0.0506 48775TIP3 H111430 7.990 0.378 13.948 2.0524 0.7552 -0.5291 48775TIP3 H211431 8.116 0.370 14.033 0.7719 0.8938 1.4509 48776TIP3 OH211432 2.168 5.817 1.822 1.3859 0.1860 -0.1501 48776TIP3 H111433 2.100 5.757 1.851 -0.5254 2.5781 0.6777 48776TIP3 H211434 2.184 5.793 1.731 -1.6259 0.3454 -0.8311 48777TIP3 OH211435 4.179 8.247 2.977 -0.3840 -0.0262 0.4896 48777TIP3 H111436 4.220 8.186 2.916 0.4364 1.7374 -0.8058 48777TIP3 H211437 4.246 8.265 3.043 -0.8876 -1.0475 1.3282 48778TIP3 OH211438 3.463 3.164 13.411 0.2258 -0.0678 -0.0928 48778TIP3 H111439 3.429 3.089 13.362 0.2220 -0.5410 0.6215 48778TIP3 H211440 3.390 3.191 13.466 1.0850 -1.3820 1.8031 48779TIP3 OH211441 1.761 3.097 2.563 -0.0772 -0.4979 -0.3082 48779TIP3 H111442 1.747 3.008 2.594 -3.7327 -1.0037 -2.6905 48779TIP3 H211443 1.699 3.151 2.613 0.7994 0.3775 -0.1372 48780TIP3 OH211444 6.010 8.030 9.887 -0.1287 0.1489 -0.7669 48780TIP3 H111445 6.101 8.010 9.864 -0.1697 -0.4455 -0.4100 48780TIP3 H211446 5.975 8.074 9.809 0.1378 -0.6184 -1.3302 48781TIP3 OH211447 2.662 1.590 2.136 -0.1655 0.1964 -0.1172 48781TIP3 H111448 2.656 1.535 2.214 0.9759 -0.7970 -0.6960 48781TIP3 H211449 2.755 1.587 2.112 -0.1791 1.8889 -0.5298 48782TIP3 OH211450 11.143 2.449 11.591 0.3139 0.1020 0.4526 48782TIP3 H111451 11.129 2.489 11.505 -2.4392 0.0720 0.7933 48782TIP3 H211452 11.180 2.363 11.572 -1.1946 -0.3096 -0.8205 48783TIP3 OH211453 8.643 11.280 4.154 0.1590 -0.2796 -0.4024 48783TIP3 H111454 8.648 11.284 4.249 0.2806 -0.7637 -0.3870 48783TIP3 H211455 8.553 11.303 4.133 0.3106 0.5321 -0.2134 48784TIP3 OH211456 10.058 11.488 2.332 -0.3720 -0.8872 0.2542 48784TIP3 H111457 10.025 11.444 2.411 -0.1869 -0.8483 0.3545 48784TIP3 H211458 10.140 11.444 2.313 0.1755 -0.1190 0.7734 48785TIP3 OH211459 1.807 1.677 11.584 0.6507 0.3042 0.1539 48785TIP3 H111460 1.901 1.658 11.582 0.6560 0.2820 0.6214 48785TIP3 H211461 1.770 1.610 11.642 0.0436 -0.9865 -1.6155 48786TIP3 OH211462 1.143 9.442 1.656 -0.0753 0.2297 -0.0462 48786TIP3 H111463 1.048 9.431 1.659 -0.3568 2.3335 1.4458 48786TIP3 H211464 1.178 9.364 1.698 -1.2217 -0.0456 0.4380 48787TIP3 OH211465 12.233 10.897 11.475 -0.4241 -0.2837 0.6016 48787TIP3 H111466 12.175 10.860 11.542 1.1991 -2.3293 1.0051 48787TIP3 H211467 0.059 10.866 11.500 0.2106 -1.5553 -2.6801 48788TIP3 OH211468 11.303 0.304 0.755 0.4546 -0.1486 0.6928 48788TIP3 H111469 11.350 0.254 0.821 0.9747 -1.3663 -0.5738 48788TIP3 H211470 11.343 0.279 0.672 -0.7027 0.7574 -0.1723 48789TIP3 OH211471 9.586 2.489 2.181 -0.4917 -0.1870 -0.0491 48789TIP3 H111472 9.621 2.440 2.107 -0.9768 -0.0798 -0.3504 48789TIP3 H211473 9.582 2.425 2.252 2.8706 0.3769 0.8517 48790TIP3 OH211474 11.914 4.490 2.725 -0.5061 0.7632 0.0419 48790TIP3 H111475 11.847 4.544 2.766 1.4477 2.5715 1.0703 48790TIP3 H211476 11.918 4.411 2.779 -2.1796 0.3267 -0.4179 48791TIP3 OH211477 10.759 10.624 5.443 -0.4875 -0.1492 0.1609 48791TIP3 H111478 10.673 10.587 5.422 -1.0117 -0.0273 1.9091 48791TIP3 H211479 10.782 10.584 5.527 1.1029 -0.0449 -0.2014 48792TIP3 OH211480 6.635 8.352 3.283 -0.1365 0.3721 0.5902 48792TIP3 H111481 6.648 8.418 3.352 0.8131 -0.4927 1.2679 48792TIP3 H211482 6.541 8.335 3.284 -0.2247 0.8520 1.2163 48793TIP3 OH211483 1.071 1.317 14.001 -0.5496 0.3092 -0.3698 48793TIP3 H111484 1.031 1.325 14.087 0.7692 1.1421 0.2030 48793TIP3 H211485 1.042 1.395 13.953 0.4837 1.0345 0.1239 48794TIP3 OH211486 10.894 9.776 13.755 -0.0147 -0.2663 0.3430 48794TIP3 H111487 10.957 9.838 13.791 -0.2364 -0.8625 1.8451 48794TIP3 H211488 10.913 9.694 13.800 0.0483 -1.2224 -1.3431 48795TIP3 OH211489 5.485 3.757 2.859 -0.2971 0.2072 -0.3802 48795TIP3 H111490 5.410 3.816 2.852 -0.7526 -0.2437 0.5176 48795TIP3 H211491 5.520 3.752 2.771 -0.6201 1.3402 -0.5865 48796TIP3 OH211492 12.161 8.446 13.962 0.1808 -0.4880 -0.2123 48796TIP3 H111493 12.083 8.488 13.999 0.5621 -0.4490 0.5749 48796TIP3 H211494 12.170 8.484 13.875 -0.1831 0.1553 0.0207 48797TIP3 OH211495 0.599 0.483 13.706 -0.2434 -0.1741 0.0347 48797TIP3 H111496 0.537 0.539 13.754 -0.2805 -0.8467 0.7943 48797TIP3 H211497 0.611 0.527 13.622 -2.5001 -0.5223 -0.5195 48798TIP3 OH211498 7.227 8.241 12.464 0.2838 -0.1535 -0.5565 48798TIP3 H111499 7.180 8.168 12.425 -1.3523 -0.0333 1.0544 48798TIP3 H211500 7.320 8.220 12.450 -0.1686 -1.9709 -1.0759 48799TIP3 OH211501 8.545 7.242 2.264 0.1745 -0.0764 -0.3247 48799TIP3 H111502 8.470 7.200 2.222 -0.0313 0.0231 -0.0566 48799TIP3 H211503 8.514 7.265 2.352 1.3080 -2.4710 0.7989 48800TIP3 OH211504 6.726 4.414 12.941 -0.8424 -0.9321 -0.1742 48800TIP3 H111505 6.657 4.465 12.984 1.1841 1.7105 0.2166 48800TIP3 H211506 6.696 4.405 12.851 -2.0546 -0.5378 0.1584 48801TIP3 OH211507 2.532 11.949 11.718 -0.3783 0.4014 -0.3529 48801TIP3 H111508 2.503 12.027 11.767 0.4925 0.1139 0.6620 48801TIP3 H211509 2.589 11.903 11.779 1.8307 0.7003 -2.0729 48802TIP3 OH211510 8.657 0.797 11.139 -0.7148 -0.2327 -0.5271 48802TIP3 H111511 8.729 0.802 11.077 -0.5379 -0.6405 -0.3604 48802TIP3 H211512 8.699 0.806 11.225 -0.8246 -0.7702 -0.4139 48803TIP3 OH211513 10.299 5.280 11.224 0.0105 -0.2774 -0.1915 48803TIP3 H111514 10.230 5.269 11.159 0.6778 -1.0055 -0.8034 48803TIP3 H211515 10.380 5.262 11.175 0.6193 0.4500 0.5317 48804TIP3 OH211516 7.749 5.061 3.244 -0.2399 -0.5306 -0.0579 48804TIP3 H111517 7.818 5.112 3.202 0.0953 -0.6804 0.3044 48804TIP3 H211518 7.735 5.104 3.328 -2.5486 1.2123 -1.2116 48805TIP3 OH211519 4.893 10.360 10.130 0.2728 0.1161 -0.1450 48805TIP3 H111520 4.940 10.358 10.046 0.4323 0.1791 -0.0569 48805TIP3 H211521 4.890 10.269 10.158 -0.5718 -0.0202 -0.6603 48806TIP3 OH211522 5.150 7.088 3.229 -0.2996 -0.1131 0.2967 48806TIP3 H111523 5.111 7.169 3.262 1.3304 0.6824 0.3789 48806TIP3 H211524 5.160 7.101 3.135 1.4086 0.4592 0.5275 48807TIP3 OH211525 6.440 0.959 3.326 0.4250 0.0717 0.2975 48807TIP3 H111526 6.375 0.902 3.368 0.8111 -1.6019 -1.2300 48807TIP3 H211527 6.471 1.015 3.396 -0.6805 -0.9618 1.6840 48808TIP3 OH211528 8.776 10.989 0.300 -0.0707 -0.2456 0.2002 48808TIP3 H111529 8.797 10.993 0.207 -1.1602 -1.9545 -0.1737 48808TIP3 H211530 8.844 10.932 0.337 0.9600 1.2498 0.6778 48809TIP3 OH211531 8.339 7.336 4.099 0.5710 -0.3316 -0.0369 48809TIP3 H111532 8.363 7.351 4.191 1.3446 0.6171 -0.3816 48809TIP3 H211533 8.302 7.247 4.099 -1.1162 0.3067 1.5028 48810TIP3 OH211534 3.071 2.306 12.067 -0.4204 0.1814 -0.0594 48810TIP3 H111535 3.111 2.223 12.040 0.1268 0.1642 0.7615 48810TIP3 H211536 3.002 2.321 12.003 1.0177 0.3036 -1.6451 48811TIP3 OH211537 7.410 9.940 12.558 0.2206 0.0988 0.0765 48811TIP3 H111538 7.388 9.944 12.465 1.8689 0.1064 -0.3481 48811TIP3 H211539 7.367 9.860 12.588 -0.8831 0.4456 -0.5199 48812TIP3 OH211540 3.400 7.599 3.653 -0.2406 -0.8870 0.4333 48812TIP3 H111541 3.359 7.682 3.678 -1.8905 -1.7111 0.5658 48812TIP3 H211542 3.339 7.559 3.591 0.6887 -1.8686 0.1120 48813TIP3 OH211543 7.492 9.172 13.051 0.0764 -0.4409 -0.3585 48813TIP3 H111544 7.543 9.101 13.012 0.1463 -0.1789 -0.7437 48813TIP3 H211545 7.418 9.128 13.093 0.7284 -0.8485 0.3910 48814TIP3 OH211546 5.247 4.489 5.402 0.1090 0.7501 0.0705 48814TIP3 H111547 5.295 4.422 5.451 1.5604 1.1362 -0.7467 48814TIP3 H211548 5.225 4.446 5.319 -0.2939 0.8146 0.1445 48815TIP3 OH211549 10.996 7.960 2.549 0.7990 0.4904 -0.3096 48815TIP3 H111550 10.980 7.976 2.642 -0.7723 1.2020 -0.6599 48815TIP3 H211551 10.973 7.868 2.536 -0.4941 0.7886 -0.2634 48816TIP3 OH211552 6.492 11.779 1.846 -0.8628 -0.0701 0.0452 48816TIP3 H111553 6.438 11.720 1.899 1.1740 1.0353 3.6817 48816TIP3 H211554 6.576 11.733 1.837 -0.1602 1.0647 0.5662 48817TIP3 OH211555 1.668 1.132 10.325 0.0682 0.4181 0.1731 48817TIP3 H111556 1.635 1.205 10.378 0.9565 1.4998 -0.7287 48817TIP3 H211557 1.747 1.103 10.370 0.1891 0.5759 0.0613 48818TIP3 OH211558 2.377 3.755 1.474 -0.0309 -0.6403 0.1809 48818TIP3 H111559 2.287 3.781 1.457 0.1300 0.2452 0.6071 48818TIP3 H211560 2.406 3.814 1.544 0.6779 -1.3329 0.4874 48819TIP3 OH211561 2.721 11.339 9.489 -0.0716 0.1040 0.3337 48819TIP3 H111562 2.802 11.390 9.483 -0.0370 -0.0844 -1.3737 48819TIP3 H211563 2.714 11.296 9.404 -2.0711 0.2687 0.3706 48820TIP3 OH211564 3.501 0.642 0.681 -0.1748 0.2611 -0.1754 48820TIP3 H111565 3.537 0.707 0.620 2.8547 -0.9132 0.1722 48820TIP3 H211566 3.559 0.647 0.757 -1.9055 -0.5693 1.2448 48821TIP3 OH211567 3.272 1.790 3.069 0.0720 0.2349 0.1832 48821TIP3 H111568 3.363 1.817 3.084 0.0548 0.6172 -0.3838 48821TIP3 H211569 3.250 1.827 2.983 0.2119 -1.9561 -0.8732 48822TIP3 OH211570 8.893 8.230 11.738 -0.6898 0.6562 0.1088 48822TIP3 H111571 8.987 8.243 11.729 -0.6702 0.4684 0.0399 48822TIP3 H211572 8.875 8.249 11.831 -0.7338 1.5887 -0.0818 48823TIP3 OH211573 11.960 7.703 9.510 0.5286 -0.1295 -0.2448 48823TIP3 H111574 11.976 7.672 9.421 -3.2402 -0.0082 -1.1587 48823TIP3 H211575 11.965 7.799 9.503 -1.5842 -0.0089 -0.8935 48824TIP3 OH211576 3.649 2.654 3.746 -0.1563 -0.4489 -0.2669 48824TIP3 H111577 3.727 2.630 3.795 0.3698 -0.1077 -0.9274 48824TIP3 H211578 3.576 2.618 3.797 0.3047 0.6732 1.2480 48825TIP3 OH211579 7.133 5.095 10.532 0.2352 -0.6044 -0.6429 48825TIP3 H111580 7.168 5.053 10.611 1.8717 0.9412 -0.5017 48825TIP3 H211581 7.105 5.022 10.477 2.1747 -1.8881 -0.0404 48826TIP3 OH211582 1.529 10.083 13.152 0.5458 -0.0216 0.1683 48826TIP3 H111583 1.498 10.069 13.242 -0.4699 0.1949 -0.1260 48826TIP3 H211584 1.504 10.174 13.133 0.5907 -0.1253 -0.3944 48827TIP3 OH211585 5.119 10.778 10.605 0.2208 -0.9471 -0.2069 48827TIP3 H111586 5.167 10.716 10.659 -2.1271 -3.1159 -0.4279 48827TIP3 H211587 5.074 10.834 10.668 0.5005 -0.9807 0.0264 48828TIP3 OH211588 11.548 2.877 12.630 0.5371 -0.5078 0.3038 48828TIP3 H111589 11.486 2.929 12.579 -0.0179 -1.1777 0.2793 48828TIP3 H211590 11.631 2.924 12.622 0.1329 0.1624 -0.0298 48829TIP3 OH211591 7.576 10.738 2.731 0.2694 -0.0921 -0.0556 48829TIP3 H111592 7.534 10.799 2.670 -1.9803 -0.7465 0.7337 48829TIP3 H211593 7.614 10.793 2.798 0.2106 0.5210 -0.5160 48830TIP3 OH211594 7.379 11.196 3.213 -0.0024 -0.3076 -0.1450 48830TIP3 H111595 7.296 11.226 3.178 -0.5171 0.0457 1.2998 48830TIP3 H211596 7.446 11.242 3.162 -0.6511 -1.1031 -1.7640 48831TIP3 OH211597 6.958 2.471 10.557 -0.0290 -0.7523 0.2601 48831TIP3 H111598 6.983 2.553 10.600 2.0458 -1.0446 -0.2829 48831TIP3 H211599 6.962 2.406 10.627 0.9870 -0.8241 0.1501 48832TIP3 OH211600 7.367 6.617 12.938 -0.2852 -0.2181 0.8427 48832TIP3 H111601 7.424 6.633 12.864 2.0002 -2.3074 2.0020 48832TIP3 H211602 7.317 6.698 12.948 0.5922 0.7631 -1.8215 48833TIP3 OH211603 9.941 0.505 12.754 -0.4586 0.6478 0.6579 48833TIP3 H111604 9.932 0.416 12.789 0.4696 -0.8391 -2.4729 48833TIP3 H211605 10.028 0.533 12.781 -0.0279 -0.1765 0.1642 48834TIP3 OH211606 2.136 6.268 1.080 -0.3601 0.3430 -0.0601 48834TIP3 H111607 2.155 6.318 1.000 -0.0590 1.8582 0.9164 48834TIP3 H211608 2.199 6.300 1.144 -1.8637 0.6127 1.3487 48835TIP3 OH211609 11.443 0.190 12.075 0.3123 -0.3439 -0.7009 48835TIP3 H111610 11.364 0.244 12.069 -1.4293 -2.6052 0.3191 48835TIP3 H211611 11.511 0.250 12.104 -1.4320 1.3619 0.0666 48836TIP3 OH211612 10.122 11.782 2.978 -0.4330 0.2489 -0.0580 48836TIP3 H111613 10.072 11.863 2.973 -0.6037 0.1399 -0.1307 48836TIP3 H211614 10.065 11.716 2.938 -0.7682 -0.1406 1.0306 48837TIP3 OH211615 4.463 7.459 0.974 0.0997 -0.4751 -0.2621 48837TIP3 H111616 4.426 7.457 1.063 0.1900 0.8776 -0.1782 48837TIP3 H211617 4.395 7.419 0.919 -0.4039 -0.3575 0.2684 48838TIP3 OH211618 9.741 3.001 1.022 -0.0631 -0.0867 0.5710 48838TIP3 H111619 9.834 3.022 1.011 0.5929 -2.6154 0.6265 48838TIP3 H211620 9.695 3.081 0.994 2.1131 1.7465 1.8775 48839TIP3 OH211621 4.619 5.284 3.748 0.5896 -0.6853 0.6377 48839TIP3 H111622 4.594 5.362 3.797 -2.0148 -0.3758 -1.0270 48839TIP3 H211623 4.553 5.219 3.770 -0.0888 -0.8374 -1.6414 48840TIP3 OH211624 0.020 4.442 11.354 -0.0347 -0.3327 -0.5850 48840TIP3 H111625 0.080 4.516 11.350 -0.1331 -0.0256 1.8723 48840TIP3 H211626 12.200 4.474 11.315 -0.1394 0.9673 0.6062 48841TIP3 OH211627 1.137 9.808 13.731 -0.0527 0.0584 0.8427 48841TIP3 H111628 1.220 9.826 13.688 -1.0525 0.9417 -0.8101 48841TIP3 H211629 1.116 9.717 13.707 0.2152 -0.0288 0.9324 48842TIP3 OH211630 2.874 0.702 0.058 -0.0582 0.0359 0.0704 48842TIP3 H111631 2.889 0.733 0.147 -0.9132 -2.1239 1.0373 48842TIP3 H211632 2.787 0.735 0.036 -1.6403 -2.6093 1.6783 48843TIP3 OH211633 1.780 1.695 12.942 0.9188 -0.2714 -0.1240 48843TIP3 H111634 1.853 1.739 12.986 0.9014 -0.8561 0.4940 48843TIP3 H211635 1.740 1.764 12.888 0.1811 0.8104 1.6959 48844TIP3 OH211636 9.863 11.274 3.676 0.7787 -0.9297 0.4100 48844TIP3 H111637 9.794 11.341 3.671 0.7364 -0.9872 0.2197 48844TIP3 H211638 9.852 11.223 3.596 1.4701 -0.5267 0.0581 48845TIP3 OH211639 1.166 9.038 13.150 -0.2375 -0.6239 0.3718 48845TIP3 H111640 1.219 9.017 13.227 1.2508 -3.6018 -1.2886 48845TIP3 H211641 1.078 9.055 13.185 0.8168 0.1888 2.8407 48846TIP3 OH211642 2.500 1.928 2.100 0.7757 -0.2173 -0.6259 48846TIP3 H111643 2.502 1.855 2.038 -0.9526 -0.8399 -0.0127 48846TIP3 H211644 2.409 1.935 2.127 1.1879 1.1023 0.6106 48847TIP3 OH211645 7.507 2.276 4.177 0.1749 0.3094 0.3689 48847TIP3 H111646 7.564 2.199 4.179 -0.5188 -0.2063 0.5146 48847TIP3 H211647 7.530 2.324 4.257 2.2396 1.4828 -0.8314 48848TIP3 OH211648 8.740 3.180 3.640 -0.0821 -0.2370 -0.0461 48848TIP3 H111649 8.734 3.175 3.545 -0.2012 -0.4230 -0.0278 48848TIP3 H211650 8.650 3.184 3.671 -0.1464 -2.3049 0.1756 48849TIP3 OH211651 8.646 1.282 10.430 -0.2027 -0.1428 0.1381 48849TIP3 H111652 8.706 1.248 10.496 0.7932 1.7671 0.2757 48849TIP3 H211653 8.641 1.213 10.364 0.7994 -1.0189 0.9513 48850TIP3 OH211654 11.931 11.576 3.743 0.4417 0.7403 0.2461 48850TIP3 H111655 12.013 11.621 3.721 1.0299 0.3468 1.5297 48850TIP3 H211656 11.891 11.631 3.809 0.6072 -0.0086 0.9930 48851TIP3 OH211657 10.554 10.095 1.210 -0.3947 -0.3650 0.2073 48851TIP3 H111658 10.550 10.008 1.249 0.6135 -0.3413 0.3803 48851TIP3 H211659 10.563 10.154 1.285 -0.3225 -0.1730 0.0476 48852TIP3 OH211660 9.088 5.663 10.188 0.2617 0.2208 -0.4055 48852TIP3 H111661 9.162 5.699 10.237 0.6618 1.4293 -1.8010 48852TIP3 H211662 9.010 5.699 10.231 0.4198 -1.2650 1.2318 48853TIP3 OH211663 5.750 9.139 9.613 0.0432 0.0569 -0.5376 48853TIP3 H111664 5.823 9.077 9.618 -0.0039 0.0713 1.5163 48853TIP3 H211665 5.674 9.085 9.590 0.4847 -0.1565 -1.5287 48854TIP3 OH211666 12.212 4.011 2.063 0.1078 -0.3173 0.1268 48854TIP3 H111667 12.137 3.958 2.091 -0.1372 1.2624 2.7748 48854TIP3 H211668 12.173 4.079 2.008 -0.0701 -0.8044 -0.3594 48855TIP3 OH211669 4.750 10.743 0.421 -0.0714 -0.3433 -0.2431 48855TIP3 H111670 4.778 10.675 0.360 -2.8237 -0.4443 -1.5538 48855TIP3 H211671 4.822 10.805 0.422 1.1053 -1.6011 -1.6700 48856TIP3 OH211672 11.178 12.023 13.267 -0.3656 1.0124 -0.2695 48856TIP3 H111673 11.178 12.042 13.173 2.2424 -0.1948 -0.6092 48856TIP3 H211674 11.258 12.065 13.300 -0.4075 0.0836 1.1037 48857TIP3 OH211675 0.501 7.702 0.519 0.2979 -0.3441 -0.2187 48857TIP3 H111676 0.569 7.714 0.452 0.8996 -0.9205 0.2670 48857TIP3 H211677 0.419 7.706 0.471 0.6203 1.2008 -0.7066 48858TIP3 OH211678 1.463 0.016 10.722 0.8156 -0.3162 -0.5188 48858TIP3 H111679 1.390 12.258 10.663 0.4260 -1.0849 0.1919 48858TIP3 H211680 1.441 0.101 10.760 0.4668 -0.3705 -0.5939 48859TIP3 OH211681 1.039 6.641 13.716 -0.2402 0.0062 -0.5930 48859TIP3 H111682 1.112 6.615 13.772 0.8192 3.1993 -0.3323 48859TIP3 H211683 1.081 6.663 13.632 -1.0393 0.7357 -0.8102 48860TIP3 OH211684 1.407 4.284 13.018 0.5918 -0.6396 -0.4755 48860TIP3 H111685 1.317 4.254 13.007 0.4679 0.4027 -3.0849 48860TIP3 H211686 1.460 4.219 12.971 1.1199 -0.8266 0.3663 48861TIP3 OH211687 11.201 2.212 4.943 0.0156 0.3158 -0.1159 48861TIP3 H111688 11.200 2.293 4.892 -0.7427 0.3233 -0.1091 48861TIP3 H211689 11.289 2.207 4.979 0.6111 0.2599 -1.5066 48862TIP3 OH211690 10.065 7.828 9.101 -0.0351 -0.0205 -0.2485 48862TIP3 H111691 10.098 7.899 9.156 1.1019 -0.7974 0.1084 48862TIP3 H211692 10.055 7.754 9.161 -0.7146 -0.3092 -0.7104 48863TIP3 OH211693 4.742 8.814 2.471 0.3371 -0.0833 0.0762 48863TIP3 H111694 4.652 8.831 2.498 1.0237 1.1324 1.7621 48863TIP3 H211695 4.786 8.781 2.549 1.5342 0.0770 -0.5002 48864TIP3 OH211696 8.082 6.736 13.544 -0.0697 0.1634 0.2507 48864TIP3 H111697 8.140 6.731 13.468 -1.6866 0.4841 -1.0749 48864TIP3 H211698 8.013 6.672 13.526 -1.8344 1.9750 0.1828 48865TIP3 OH211699 10.120 9.647 0.616 0.7268 -0.4731 -0.6390 48865TIP3 H111700 10.057 9.621 0.683 1.0826 -2.6960 -1.0844 48865TIP3 H211701 10.170 9.718 0.656 -1.1105 0.3932 0.2383 48866TIP3 OH211702 8.429 8.914 0.971 0.4177 -0.5925 -0.3091 48866TIP3 H111703 8.381 8.865 0.904 -1.4105 1.3574 -0.5292 48866TIP3 H211704 8.379 8.900 1.052 -0.4645 1.2305 -0.4809 48867TIP3 OH211705 1.384 10.525 12.171 -0.3475 -0.2807 0.4186 48867TIP3 H111706 1.424 10.439 12.162 0.8710 0.2426 0.5698 48867TIP3 H211707 1.378 10.559 12.082 0.1676 -0.0945 0.4543 48868TIP3 OH211708 8.493 1.438 8.889 0.3047 -0.5879 -0.1197 48868TIP3 H111709 8.475 1.348 8.913 -1.3269 -0.1635 0.3423 48868TIP3 H211710 8.586 1.438 8.866 0.0374 -2.6659 -1.5022 48869TIP3 OH211711 0.815 11.600 3.479 0.2922 -0.0792 -0.1836 48869TIP3 H111712 0.815 11.511 3.443 -0.2894 0.2808 -1.1225 48869TIP3 H211713 0.851 11.591 3.567 -0.1831 -1.3139 -0.1029 48870TIP3 OH211714 4.660 1.933 10.542 -0.4631 -0.2577 -0.5745 48870TIP3 H111715 4.706 2.015 10.523 -0.9015 0.2851 0.6389 48870TIP3 H211716 4.568 1.953 10.527 -0.6894 -0.1882 0.7901 48871TIP3 OH211717 8.591 12.100 2.767 0.4395 -0.3319 0.4496 48871TIP3 H111718 8.593 12.155 2.689 1.7200 -0.3853 0.4098 48871TIP3 H211719 8.675 12.117 2.810 0.3525 -1.3538 1.0638 48872TIP3 OH211720 4.570 2.928 13.625 -0.7335 0.1399 -0.1547 48872TIP3 H111721 4.581 2.958 13.535 0.5572 -0.8493 -0.3362 48872TIP3 H211722 4.595 2.836 13.624 3.1102 0.9772 1.9224 48873TIP3 OH211723 5.879 7.641 14.035 -0.4133 0.4271 -0.0609 48873TIP3 H111724 5.885 7.600 14.121 -2.2689 -0.1156 -0.1483 48873TIP3 H211725 5.905 7.732 14.049 2.2918 -0.3187 0.4296 48874TIP3 OH211726 11.913 3.261 11.342 -0.4648 0.4262 0.0187 48874TIP3 H111727 11.819 3.251 11.357 -0.5826 -0.7741 -1.2887 48874TIP3 H211728 11.929 3.355 11.349 -1.6876 0.5986 0.6571 48875TIP3 OH211729 7.495 2.380 9.700 -0.6223 -0.4065 0.1556 48875TIP3 H111730 7.522 2.453 9.644 -0.9057 1.4132 2.2210 48875TIP3 H211731 7.540 2.304 9.664 0.1715 0.8736 -1.7550 48876TIP3 OH211732 12.024 2.760 11.914 0.0101 0.5383 -0.0827 48876TIP3 H111733 11.989 2.736 11.828 0.1069 0.3286 -0.0646 48876TIP3 H211734 12.047 2.676 11.954 -3.0246 0.2722 1.4371 48877TIP3 OH211735 2.574 7.504 3.773 0.6240 -0.3469 -0.2785 48877TIP3 H111736 2.649 7.512 3.833 0.9379 -1.5243 -0.4871 48877TIP3 H211737 2.533 7.590 3.775 2.5171 0.6254 -0.8627 48878TIP3 OH211738 7.254 9.151 10.965 0.7707 -0.9779 0.2412 48878TIP3 H111739 7.320 9.098 10.920 0.2789 -2.1631 0.8914 48878TIP3 H211740 7.174 9.138 10.914 1.0934 0.8698 -0.8570 48879TIP3 OH211741 9.209 8.635 4.154 -0.3414 0.1813 -0.1430 48879TIP3 H111742 9.266 8.702 4.191 1.0790 -1.1311 0.1636 48879TIP3 H211743 9.250 8.611 4.071 -0.4404 -0.7768 0.0712 48880TIP3 OH211744 10.136 0.670 3.091 0.6049 0.0549 0.1952 48880TIP3 H111745 10.116 0.659 2.998 0.9242 -0.2461 0.1637 48880TIP3 H211746 10.053 0.653 3.135 0.2964 0.7981 -0.0695 48881TIP3 OH211747 4.295 9.607 9.873 -0.4283 -0.4679 0.0942 48881TIP3 H111748 4.311 9.691 9.914 0.6319 -0.4127 -0.3950 48881TIP3 H211749 4.225 9.624 9.809 -0.4511 -0.0442 0.2314 48882TIP3 OH211750 10.891 4.472 4.524 0.3580 -0.5559 0.3673 48882TIP3 H111751 10.958 4.417 4.563 0.6330 0.1427 0.8967 48882TIP3 H211752 10.938 4.525 4.459 0.2537 -0.3140 0.4880 48883TIP3 OH211753 11.214 1.368 3.171 -0.0237 -0.4661 -0.5328 48883TIP3 H111754 11.221 1.303 3.102 0.6123 -0.1657 -0.7590 48883TIP3 H211755 11.295 1.359 3.222 -0.6334 -0.9177 0.3896 48884TIP3 OH211756 2.805 11.992 2.195 0.0196 0.0127 0.0391 48884TIP3 H111757 2.770 12.026 2.113 0.7421 1.7898 0.4261 48884TIP3 H211758 2.732 11.999 2.257 -0.0874 0.0185 -0.0863 48885TIP3 OH211759 7.335 4.939 13.269 0.4325 -0.0911 0.1158 48885TIP3 H111760 7.355 5.026 13.304 -1.6678 1.2030 -1.6720 48885TIP3 H211761 7.305 4.956 13.180 0.3874 -2.7306 -0.4267 48886TIP3 OH211762 5.196 5.847 11.950 0.0786 -0.3866 0.2826 48886TIP3 H111763 5.164 5.758 11.939 0.0146 -0.7095 2.5916 48886TIP3 H211764 5.177 5.890 11.867 -0.8311 -2.2349 -0.5130 48887TIP3 OH211765 0.858 6.783 4.558 0.1265 0.7617 -0.1294 48887TIP3 H111766 0.922 6.728 4.514 -0.6581 -0.8640 0.6791 48887TIP3 H211767 0.802 6.816 4.487 0.1060 -0.1732 -0.5655 48888TIP3 OH211768 7.987 4.786 3.174 0.3183 -0.4238 -0.2469 48888TIP3 H111769 7.964 4.727 3.246 0.6756 -0.2557 0.0105 48888TIP3 H211770 7.903 4.813 3.138 0.1536 -1.8856 -1.0407 48889TIP3 OH211771 4.257 1.106 1.455 -0.7122 0.5007 0.0882 48889TIP3 H111772 4.168 1.134 1.433 -1.2997 0.8131 2.5884 48889TIP3 H211773 4.256 1.011 1.440 -1.9692 0.2540 1.4806 48890TIP3 OH211774 3.763 1.562 9.232 -0.4423 0.3192 -0.3992 48890TIP3 H111775 3.837 1.513 9.195 -0.7145 -1.7278 1.5350 48890TIP3 H211776 3.730 1.614 9.159 0.2285 -1.9990 -2.4895 48891TIP3 OH211777 7.776 11.180 12.249 0.7436 -0.1359 0.3071 48891TIP3 H111778 7.822 11.194 12.166 2.6904 -0.0151 1.3373 48891TIP3 H211779 7.806 11.095 12.280 0.0001 -0.2069 0.8657 48892TIP3 OH211780 3.478 3.491 9.874 -0.1228 0.0804 0.4518 48892TIP3 H111781 3.541 3.536 9.930 -0.6537 0.3451 0.8494 48892TIP3 H211782 3.493 3.528 9.787 1.4686 -1.1276 0.1551 48893TIP3 OH211783 8.173 10.772 11.531 -0.2069 -0.7371 -0.6228 48893TIP3 H111784 8.202 10.836 11.596 0.4510 -0.3299 -1.2953 48893TIP3 H211785 8.145 10.696 11.582 0.6420 -0.5657 0.1213 48894TIP3 OH211786 5.832 5.982 13.433 -0.2406 -0.1570 0.4957 48894TIP3 H111787 5.815 5.969 13.526 -0.3684 0.0406 0.4993 48894TIP3 H211788 5.858 6.074 13.426 3.1730 -0.9252 0.8636 48895TIP3 OH211789 8.475 4.421 10.694 0.2817 1.2706 -0.0528 48895TIP3 H111790 8.495 4.342 10.745 0.9178 1.8326 0.5948 48895TIP3 H211791 8.400 4.396 10.640 0.8810 0.0097 -0.3547 48896TIP3 OH211792 9.336 12.134 9.772 0.2416 -0.9885 -1.0084 48896TIP3 H111793 9.389 12.087 9.837 1.3140 2.6088 0.9824 48896TIP3 H211794 9.400 12.164 9.707 0.5105 1.8278 0.4342 48897TIP3 OH211795 3.306 0.185 3.666 0.1818 0.4659 0.1773 48897TIP3 H111796 3.320 0.100 3.707 -0.4901 0.0247 -0.4871 48897TIP3 H211797 3.248 0.231 3.728 1.0773 0.6990 0.8550 48898TIP3 OH211798 4.746 1.124 3.360 0.4160 0.7383 -0.0148 48898TIP3 H111799 4.716 1.155 3.275 1.0008 0.5576 -0.2932 48898TIP3 H211800 4.794 1.043 3.341 0.0590 0.3896 0.5492 48899TIP3 OH211801 7.354 11.937 13.228 -0.6666 0.8016 0.0204 48899TIP3 H111802 7.259 11.932 13.224 -0.7632 2.3569 -0.6246 48899TIP3 H211803 7.372 12.031 13.229 0.9422 0.6421 -2.9960 48900TIP3 OH211804 11.809 6.944 12.097 0.5639 -0.1523 -0.4031 48900TIP3 H111805 11.723 6.912 12.126 0.5184 -0.0068 -0.3762 48900TIP3 H211806 11.820 6.906 12.010 1.2468 -1.6212 0.2789 48901TIP3 OH211807 5.935 2.801 0.178 0.0549 -0.0861 0.6902 48901TIP3 H111808 6.031 2.804 0.179 0.0321 1.5430 1.0024 48901TIP3 H211809 5.914 2.725 0.125 1.5334 0.3422 -0.5805 48902TIP3 OH211810 8.661 4.762 4.155 -0.6244 0.0348 0.1690 48902TIP3 H111811 8.671 4.854 4.133 1.8009 -0.3605 -0.7810 48902TIP3 H211812 8.645 4.719 4.071 -0.1872 -0.5474 0.3712 48903TIP3 OH211813 4.361 8.353 4.296 0.1015 0.0566 -0.5859 48903TIP3 H111814 4.359 8.258 4.282 2.1129 -0.7542 3.3136 48903TIP3 H211815 4.444 8.381 4.258 0.8470 -0.3224 0.7077 48904TIP3 OH211816 12.135 4.723 1.317 0.4091 -0.1175 0.1339 48904TIP3 H111817 12.149 4.720 1.412 2.2891 1.9552 -0.0028 48904TIP3 H211818 12.157 4.635 1.287 0.9992 -0.4604 1.4976 48905TIP3 OH211819 3.437 9.967 0.440 0.3277 0.0755 -0.5748 48905TIP3 H111820 3.438 9.889 0.384 2.2453 0.4607 -1.1353 48905TIP3 H211821 3.433 10.041 0.379 -0.6041 0.4459 -0.0762 48906TIP3 OH211822 7.893 4.234 0.751 -0.1814 -0.1327 0.0354 48906TIP3 H111823 7.982 4.263 0.734 -0.6904 0.1011 -2.5615 48906TIP3 H211824 7.851 4.231 0.665 -2.2823 -1.5977 1.0175 48907TIP3 OH211825 6.088 10.479 12.219 0.1854 -0.0519 -0.4961 48907TIP3 H111826 6.063 10.408 12.278 0.5321 0.6642 0.5449 48907TIP3 H211827 6.128 10.435 12.144 0.1798 -0.9664 0.0268 48908TIP3 OH211828 6.831 0.314 13.755 -0.4580 -0.4533 0.0209 48908TIP3 H111829 6.751 0.365 13.740 -0.1682 0.1528 0.4767 48908TIP3 H211830 6.902 0.373 13.731 -0.1187 -0.7245 0.3481 48909TIP3 OH211831 9.792 4.670 9.386 0.0312 0.0183 -0.1745 48909TIP3 H111832 9.770 4.602 9.450 1.4542 -0.2684 0.0440 48909TIP3 H211833 9.709 4.714 9.368 -0.8027 -1.3403 0.1908 48910TIP3 OH211834 10.385 6.202 1.240 -0.0028 -0.7576 0.0986 48910TIP3 H111835 10.365 6.138 1.308 1.1808 -0.3792 0.8523 48910TIP3 H211836 10.381 6.287 1.285 -0.0124 -0.4350 -0.4988 48911TIP3 OH211837 8.932 2.589 11.000 -0.1939 -0.4240 0.0140 48911TIP3 H111838 8.838 2.603 10.994 0.0297 1.1418 -0.1817 48911TIP3 H211839 8.956 2.550 10.916 -0.6952 -1.0845 0.1711 48912TIP3 OH211840 0.030 5.904 1.101 0.6576 0.0146 -0.1761 48912TIP3 H111841 0.088 5.966 1.057 -0.4589 1.1321 -0.1299 48912TIP3 H211842 0.071 5.818 1.087 1.6562 0.6328 -1.1788 48913TIP3 OH211843 4.421 10.597 10.869 -0.4012 -0.0512 -0.2920 48913TIP3 H111844 4.376 10.579 10.951 -0.5811 0.9789 -0.1553 48913TIP3 H211845 4.353 10.591 10.802 -0.4396 0.0200 -0.2591 48914TIP3 OH211846 6.394 10.794 11.126 0.1085 0.1099 0.0272 48914TIP3 H111847 6.430 10.706 11.114 0.1938 0.0178 0.9162 48914TIP3 H211848 6.301 10.780 11.144 -0.1023 0.2717 -0.8754 48915TIP3 OH211849 2.790 0.836 2.472 -0.1531 -0.0801 0.0969 48915TIP3 H111850 2.864 0.839 2.411 0.9457 -1.6290 1.2441 48915TIP3 H211851 2.716 0.870 2.422 0.8150 -0.7370 -1.9013 48916TIP3 OH211852 7.684 2.416 2.253 -0.2230 -0.8061 0.0701 48916TIP3 H111853 7.720 2.455 2.333 1.9777 -0.5437 -0.9582 48916TIP3 H211854 7.698 2.322 2.264 0.9201 -0.7048 -0.3354 48917TIP3 OH211855 8.099 0.781 12.619 0.4850 -0.4575 -0.2016 48917TIP3 H111856 8.013 0.824 12.614 0.3063 -0.9188 -1.5712 48917TIP3 H211857 8.079 0.690 12.640 0.8406 -0.0073 2.3255 48918TIP3 OH211858 5.474 2.854 4.151 0.4668 -0.4089 -0.3244 48918TIP3 H111859 5.471 2.918 4.080 -1.1478 0.1145 0.1703 48918TIP3 H211860 5.424 2.779 4.118 0.7256 -0.6455 -0.1829 48919TIP3 OH211861 9.959 8.785 13.689 0.1775 0.2617 -0.3100 48919TIP3 H111862 9.935 8.779 13.781 3.4861 -0.7912 0.6372 48919TIP3 H211863 10.032 8.846 13.687 1.5421 -1.2799 -1.8460 48920TIP3 OH211864 4.416 6.048 1.659 -0.5169 -0.2576 -0.6108 48920TIP3 H111865 4.472 6.049 1.581 1.0069 -0.7813 0.4303 48920TIP3 H211866 4.391 5.956 1.668 1.1304 -0.6049 0.7346 48921TIP3 OH211867 7.258 5.464 9.574 -0.0405 -0.1067 0.3079 48921TIP3 H111868 7.342 5.419 9.569 -0.3051 -0.4409 -1.7802 48921TIP3 H211869 7.221 5.436 9.658 1.6100 -0.4713 0.9627 48922TIP3 OH211870 4.163 11.672 11.597 -0.2051 0.2001 0.3677 48922TIP3 H111871 4.157 11.578 11.611 -0.3748 0.2338 0.5303 48922TIP3 H211872 4.153 11.710 11.685 -0.8039 0.3954 0.2198 48923TIP3 OH211873 2.372 4.362 9.158 0.0975 -1.3213 -0.7219 48923TIP3 H111874 2.397 4.400 9.074 0.8099 -2.1296 -0.8907 48923TIP3 H211875 2.381 4.267 9.146 -2.2921 -1.6598 -0.5389 48924TIP3 OH211876 10.745 11.858 4.996 -0.5598 -0.6557 0.0036 48924TIP3 H111877 10.794 11.793 5.046 0.0280 -0.5770 -0.4510 48924TIP3 H211878 10.705 11.808 4.925 2.0479 -0.2199 -1.9430 48925TIP3 OH211879 6.748 5.646 13.370 0.0590 0.3911 0.0742 48925TIP3 H111880 6.798 5.706 13.425 1.1650 -0.0270 -0.4342 48925TIP3 H211881 6.767 5.559 13.406 -0.8211 0.2648 0.2622 48926TIP3 OH211882 4.282 2.074 11.853 -0.0916 -0.5214 0.2818 48926TIP3 H111883 4.364 2.072 11.901 -0.4115 -3.4549 0.8840 48926TIP3 H211884 4.308 2.070 11.761 0.4883 -2.4809 0.4926 48927TIP3 OH211885 1.755 9.140 9.951 -0.6337 -0.2695 -0.3863 48927TIP3 H111886 1.744 9.079 9.879 -0.0490 0.5015 -1.1551 48927TIP3 H211887 1.755 9.227 9.909 -0.8838 0.2303 0.6056 48928TIP3 OH211888 2.444 10.937 11.178 -0.7324 0.2598 -0.5947 48928TIP3 H111889 2.387 10.977 11.112 -0.5785 0.9919 -0.2888 48928TIP3 H211890 2.520 10.907 11.129 0.0870 2.1516 -0.5789 48929TIP3 OH211891 10.110 10.552 10.778 0.6548 0.1882 0.4701 48929TIP3 H111892 10.058 10.554 10.698 1.3199 -0.1228 0.0216 48929TIP3 H211893 10.058 10.601 10.842 0.8383 1.8108 -0.5849 48930TIP3 OH211894 3.668 6.336 12.840 0.1539 0.2656 0.6333 48930TIP3 H111895 3.614 6.351 12.918 0.9298 -1.0371 1.4434 48930TIP3 H211896 3.672 6.422 12.797 0.2231 1.1676 2.3589 48931TIP3 OH211897 10.489 5.243 11.607 -0.1443 0.0124 -0.0278 48931TIP3 H111898 10.460 5.316 11.552 0.2138 0.8517 0.8632 48931TIP3 H211899 10.583 5.236 11.590 -0.3261 -0.8380 -0.7700 48932TIP3 OH211900 8.139 8.698 9.292 0.1459 -0.2603 -0.0778 48932TIP3 H111901 8.207 8.756 9.257 1.1663 -0.6949 1.1187 48932TIP3 H211902 8.124 8.729 9.381 -0.6442 -0.6786 -0.0553 48933TIP3 OH211903 7.617 7.345 12.825 0.1874 0.1605 -0.0193 48933TIP3 H111904 7.666 7.263 12.811 -0.1826 -0.1874 0.6714 48933TIP3 H211905 7.595 7.375 12.737 -0.1996 -0.8113 -0.2669 48934TIP3 OH211906 3.074 1.034 3.251 0.1157 -0.0320 -0.0037 48934TIP3 H111907 3.165 1.062 3.261 -0.0393 0.2486 0.7181 48934TIP3 H211908 3.023 1.114 3.260 -0.1972 -0.1565 -0.6178 48935TIP3 OH211909 1.630 9.854 9.728 -0.0056 -0.9633 -0.2511 48935TIP3 H111910 1.668 9.839 9.814 -2.5828 1.1229 1.4156 48935TIP3 H211911 1.677 9.929 9.693 -1.4264 0.6574 1.1403 48936TIP3 OH211912 9.531 10.141 13.861 -0.1729 -0.3337 -0.0309 48936TIP3 H111913 9.569 10.210 13.917 0.4108 0.6282 -1.5428 48936TIP3 H211914 9.524 10.065 13.919 1.3379 0.3200 1.1066 48937TIP3 OH211915 7.153 6.428 12.920 0.0667 0.0970 0.0629 48937TIP3 H111916 7.237 6.473 12.923 0.1323 -0.0614 1.6636 48937TIP3 H211917 7.101 6.468 12.990 -0.9793 -0.2219 -0.4992 48938TIP3 OH211918 4.959 9.659 12.050 -0.4122 -0.0392 0.0432 48938TIP3 H111919 4.976 9.753 12.046 -1.5281 0.1404 -1.5565 48938TIP3 H211920 5.001 9.623 11.971 1.2726 -1.1544 1.3742 48939TIP3 OH211921 7.435 10.724 0.078 0.0183 -0.0018 -0.2510 48939TIP3 H111922 7.415 10.725 0.171 0.8503 -1.6478 -0.0195 48939TIP3 H211923 7.472 10.810 0.060 1.3742 -0.2055 1.3082 48940TIP3 OH211924 10.393 6.388 11.746 -0.4618 -0.0454 0.3835 48940TIP3 H111925 10.364 6.416 11.832 -0.4820 -0.0948 0.3917 48940TIP3 H211926 10.313 6.361 11.701 -0.7540 1.8986 -0.3654 48941TIP3 OH211927 11.956 12.216 1.308 0.6407 -0.0030 0.5040 48941TIP3 H111928 11.883 0.014 1.326 0.5546 0.0157 0.1156 48941TIP3 H211929 12.031 0.013 1.296 0.5001 0.0518 -0.1498 48942TIP3 OH211930 0.164 1.235 11.632 -0.0723 0.1734 0.6474 48942TIP3 H111931 0.115 1.306 11.590 0.4745 0.6478 0.7873 48942TIP3 H211932 0.097 1.174 11.664 -0.5072 -0.1073 -0.7421 48943TIP3 OH211933 9.066 12.219 9.464 0.1650 -0.4658 0.2574 48943TIP3 H111934 9.095 0.019 9.531 1.6105 -1.6631 0.7821 48943TIP3 H211935 9.004 12.162 9.510 -0.3271 -0.1075 0.0522 48944TIP3 OH211936 3.448 1.679 3.859 0.0772 0.2629 -0.1759 48944TIP3 H111937 3.375 1.692 3.800 0.0702 -0.1808 -0.2676 48944TIP3 H211938 3.519 1.646 3.804 -0.0526 -0.5355 0.1189 48945TIP3 OH211939 9.155 8.246 5.406 -0.0044 0.3208 -0.1816 48945TIP3 H111940 9.111 8.295 5.475 -0.7950 -2.5674 1.5316 48945TIP3 H211941 9.221 8.194 5.451 0.2031 -0.8210 -1.7215 48946TIP3 OH211942 5.466 2.533 10.483 0.0740 -0.6050 -0.1284 48946TIP3 H111943 5.519 2.575 10.551 -1.4989 -0.4579 1.0640 48946TIP3 H211944 5.398 2.598 10.463 -0.2054 -1.1444 -0.9517 48947TIP3 OH211945 2.165 9.617 3.146 -0.1814 -0.0616 0.0470 48947TIP3 H111946 2.175 9.669 3.066 1.7254 0.8203 0.7890 48947TIP3 H211947 2.119 9.675 3.207 -1.0068 -0.4756 -0.1727 48948TIP3 OH211948 4.189 5.808 9.817 -0.4174 0.6858 -0.1701 48948TIP3 H111949 4.209 5.728 9.866 0.7257 -0.6452 -2.6513 48948TIP3 H211950 4.094 5.820 9.829 -0.5340 -0.7718 0.5787 48949TIP3 OH211951 8.491 5.210 10.910 -0.2318 -0.7089 -0.1200 48949TIP3 H111952 8.552 5.272 10.950 -0.3198 -1.3950 1.1170 48949TIP3 H211953 8.509 5.126 10.954 0.5334 -1.8228 -2.3848 48950TIP3 OH211954 10.700 0.036 2.028 0.1079 -0.0976 -0.2138 48950TIP3 H111955 10.699 0.002 2.117 0.6474 -0.6797 -0.4269 48950TIP3 H211956 10.792 0.047 2.007 -0.0168 0.1340 -0.6695 48951TIP3 OH211957 3.447 11.968 12.897 0.1403 0.6281 -0.1966 48951TIP3 H111958 3.389 11.895 12.876 0.4163 0.1246 0.7410 48951TIP3 H211959 3.535 11.931 12.889 0.2645 0.3825 1.8749 48952TIP3 OH211960 2.670 10.549 10.334 -0.5069 -0.0940 0.0014 48952TIP3 H111961 2.684 10.627 10.279 1.8044 -1.4479 -1.5334 48952TIP3 H211962 2.741 10.490 10.309 -0.3422 -1.5178 3.2989 48953TIP3 OH211963 1.092 6.943 11.878 0.2017 0.2692 -0.1685 48953TIP3 H111964 1.118 6.953 11.786 1.5559 -0.0230 0.1539 48953TIP3 H211965 1.174 6.950 11.926 -0.3891 -0.3612 0.9646 48954TIP3 OH211966 8.376 7.409 13.833 -0.2805 0.0493 -0.2784 48954TIP3 H111967 8.342 7.498 13.826 2.0209 1.0159 0.0603 48954TIP3 H211968 8.342 7.377 13.916 -1.9094 0.2160 -0.8442 48955TIP3 OH211969 6.573 9.815 8.609 -0.4267 -0.4404 -0.4274 48955TIP3 H111970 6.558 9.896 8.657 -1.9623 -1.7055 1.3877 48955TIP3 H211971 6.667 9.815 8.592 -0.3701 1.6701 -0.4329 48956TIP3 OH211972 6.407 4.601 12.121 -0.3922 -0.2625 -0.0554 48956TIP3 H111973 6.315 4.622 12.104 -1.1754 -0.4195 3.3673 48956TIP3 H211974 6.409 4.506 12.130 -0.6038 -0.0586 2.9397 48957TIP3 OH211975 6.068 9.530 3.260 -0.1491 -0.1413 0.0021 48957TIP3 H111976 6.012 9.488 3.195 1.7178 0.9991 -2.4938 48957TIP3 H211977 6.037 9.620 3.265 1.0493 0.3559 -1.0002 48958TIP3 OH211978 3.253 8.787 0.956 0.1750 0.0379 0.1580 48958TIP3 H111979 3.208 8.703 0.948 -1.1988 0.8291 -0.6894 48958TIP3 H211980 3.186 8.852 0.939 1.4432 1.2896 -0.2384 48959TIP3 OH211981 7.298 4.157 1.127 0.0493 -0.1786 -0.0969 48959TIP3 H111982 7.244 4.105 1.186 0.8738 0.2253 1.0309 48959TIP3 H211983 7.249 4.158 1.045 -1.9229 0.6014 1.0283 48960TIP3 OH211984 1.398 6.883 9.058 0.1654 0.2975 -0.5097 48960TIP3 H111985 1.374 6.875 8.966 -0.1018 2.0074 -0.6189 48960TIP3 H211986 1.489 6.856 9.062 -0.6591 -2.8234 -0.7033 48961TIP3 OH211987 12.126 5.942 13.967 -0.4146 0.3431 -0.0384 48961TIP3 H111988 12.050 5.947 14.025 0.3322 0.9073 0.9286 48961TIP3 H211989 12.148 5.849 13.963 -0.5062 0.2928 0.5570 48962TIP3 OH211990 12.130 5.961 0.495 0.4969 -0.4959 -0.3016 48962TIP3 H111991 12.161 5.966 0.405 0.6200 -2.6469 -0.4421 48962TIP3 H211992 12.207 5.978 0.548 0.5448 0.2327 -0.5920 48963TIP3 OH211993 0.654 4.807 4.789 -0.2551 0.1812 0.1010 48963TIP3 H111994 0.608 4.877 4.835 -0.8654 -1.8910 2.9406 48963TIP3 H211995 0.743 4.811 4.823 0.0405 0.3459 -0.6807 48964TIP3 OH211996 11.784 9.203 13.594 0.6344 0.2209 -0.1239 48964TIP3 H111997 11.760 9.217 13.502 0.7971 -0.4332 -0.2699 48964TIP3 H211998 11.746 9.278 13.640 -0.0088 0.2206 -0.6347 48965TIP3 OH211999 10.420 7.811 5.627 -0.4561 0.5754 0.2334 48965TIP3 H112000 10.460 7.728 5.601 -1.3267 0.3599 -0.4628 48965TIP3 H212001 10.493 7.865 5.658 0.7116 0.8912 -2.7496 48966TIP3 OH212002 3.143 5.925 13.518 -0.1296 -0.3707 -0.0532 48966TIP3 H112003 3.058 5.927 13.472 -0.5180 0.6650 0.6795 48966TIP3 H212004 3.204 5.963 13.455 -0.4609 0.0991 -0.0982 48967TIP3 OH212005 11.628 11.992 12.625 -0.3225 0.3387 0.3970 48967TIP3 H112006 11.710 11.973 12.581 0.5340 0.8069 1.7493 48967TIP3 H212007 11.600 12.076 12.588 -0.1822 0.1895 -0.0468 48968TIP3 OH212008 4.453 9.629 3.939 0.4868 -0.1392 0.0996 48968TIP3 H112009 4.485 9.694 4.001 -1.6788 0.9619 0.1295 48968TIP3 H212010 4.387 9.579 3.988 0.6480 -1.0174 -0.5490 48969TIP3 OH212011 2.317 0.098 9.300 -0.3034 -0.1456 0.3289 48969TIP3 H112012 2.344 0.144 9.221 0.9532 -0.4909 0.5359 48969TIP3 H212013 2.349 0.008 9.287 0.3858 -0.0778 1.4390 48970TIP3 OH212014 9.163 7.167 11.461 -0.1245 0.4829 0.3141 48970TIP3 H112015 9.235 7.120 11.418 -0.3748 -0.5787 1.0144 48970TIP3 H212016 9.195 7.256 11.472 0.7229 0.2532 -0.2296 48971TIP3 OH212017 11.364 9.407 2.398 0.4430 -0.1908 -0.5154 48971TIP3 H112018 11.332 9.420 2.309 0.7269 -3.4121 -1.1952 48971TIP3 H212019 11.449 9.364 2.388 0.7423 -0.1458 1.3120 48972TIP3 OH212020 5.311 7.958 13.117 -0.4368 -0.0631 -0.1853 48972TIP3 H112021 5.325 7.943 13.023 -0.5229 -0.4190 -0.1449 48972TIP3 H212022 5.217 7.970 13.125 -0.5243 -0.8003 -0.0455 48973TIP3 OH212023 8.318 1.939 3.384 0.4220 -0.9785 -0.1136 48973TIP3 H112024 8.371 1.861 3.401 -1.1162 -1.8227 0.9713 48973TIP3 H212025 8.252 1.910 3.321 -0.8158 -0.8687 1.0956 48974TIP3 OH212026 1.626 4.579 12.833 -0.3426 -0.3159 -0.0509 48974TIP3 H112027 1.704 4.575 12.778 0.1451 -0.0896 0.6133 48974TIP3 H212028 1.632 4.500 12.887 -0.5594 -0.2841 0.0179 48975TIP3 OH212029 1.244 11.419 5.622 -0.2733 -0.1506 -0.5231 48975TIP3 H112030 1.219 11.466 5.701 -1.8570 0.5984 -1.4202 48975TIP3 H212031 1.335 11.443 5.607 -0.7964 2.0534 -0.5107 48976TIP3 OH212032 1.044 11.510 12.703 -0.4853 0.2295 -0.1132 48976TIP3 H112033 1.131 11.526 12.668 0.2266 1.2059 1.9019 48976TIP3 H212034 0.985 11.560 12.647 0.6362 2.0595 0.2796 48977TIP3 OH212035 6.687 0.349 1.311 0.2900 -0.0490 -0.7481 48977TIP3 H112036 6.631 0.426 1.312 0.7569 0.3595 1.9133 48977TIP3 H212037 6.683 0.315 1.400 1.6332 -1.9790 -1.3481 48978TIP3 OH212038 11.193 0.269 2.630 0.5191 0.6566 -0.1071 48978TIP3 H112039 11.222 0.209 2.562 1.9054 -0.8960 1.7338 48978TIP3 H212040 11.263 0.335 2.636 0.6075 0.5470 0.0840 48979TIP3 OH212041 6.152 9.567 2.073 -0.5194 -0.2532 0.3834 48979TIP3 H112042 6.094 9.641 2.094 -1.6113 -1.6701 2.7178 48979TIP3 H212043 6.099 9.510 2.017 -0.3423 -0.1974 0.1549 48980TIP3 OH212044 2.986 6.106 7.124 0.0852 0.3317 -0.0824 48980TIP3 H112045 3.077 6.119 7.099 -0.4660 -0.6783 -3.0141 48980TIP3 H212046 2.981 6.015 7.154 0.6025 1.3431 3.5494 48981TIP3 OH212047 1.731 11.973 2.014 0.1772 -0.9013 -0.6701 48981TIP3 H112048 1.764 11.991 1.926 2.7645 -0.9250 0.2231 48981TIP3 H212049 1.738 11.878 2.022 -1.9876 -1.1589 -1.0808 48982TIP3 OH212050 4.327 11.109 9.975 0.3944 -0.0845 -0.0426 48982TIP3 H112051 4.270 11.069 9.910 0.0169 -0.5204 0.5405 48982TIP3 H212052 4.317 11.054 10.053 1.8145 -0.3106 0.0066 48983TIP3 OH212053 6.895 4.997 13.008 0.0380 0.0800 0.7198 48983TIP3 H112054 6.880 5.047 12.927 -0.4136 -1.7764 -0.4005 48983TIP3 H212055 6.849 5.047 13.075 -2.2365 0.1007 -0.7418 48984TIP3 OH212056 7.767 4.241 2.556 0.9971 -0.1875 0.1434 48984TIP3 H112057 7.808 4.157 2.534 0.2998 -0.5765 0.2940 48984TIP3 H212058 7.783 4.296 2.480 2.1105 -0.2048 0.3469 48985TIP3 OH212059 6.039 7.595 10.262 -0.1946 -1.1290 -0.1376 48985TIP3 H112060 6.007 7.526 10.204 2.3369 -2.2169 -0.3830 48985TIP3 H212061 6.093 7.550 10.327 -1.8905 0.1948 2.3963 48986TIP3 OH212062 5.163 6.714 10.572 0.1738 -0.2942 0.3650 48986TIP3 H112063 5.090 6.721 10.634 -0.1061 -0.1958 0.0246 48986TIP3 H212064 5.235 6.759 10.615 0.0023 -0.2966 0.6564 48987TIP3 OH212065 3.065 10.440 0.588 0.1549 -0.3609 -0.1276 48987TIP3 H112066 2.985 10.406 0.628 -0.3132 0.8974 0.0446 48987TIP3 H212067 3.063 10.409 0.498 1.0559 -2.9605 0.6696 48988TIP3 OH212068 11.528 7.108 4.980 -0.6190 0.6247 -0.4104 48988TIP3 H112069 11.537 7.186 5.035 -0.5251 -0.1408 0.6828 48988TIP3 H212070 11.528 7.142 4.890 -2.4518 2.0841 0.0764 48989TIP3 OH212071 12.243 1.960 10.208 -0.2530 0.5159 -0.3394 48989TIP3 H112072 12.204 1.968 10.121 -0.3030 0.7449 -0.2971 48989TIP3 H212073 0.062 1.911 10.194 -1.3130 -1.3227 -0.2156 48990TIP3 OH212074 6.536 6.109 13.591 -0.1072 -0.7546 -0.7819 48990TIP3 H112075 6.530 6.176 13.659 0.8009 -3.6658 2.4499 48990TIP3 H212076 6.621 6.124 13.549 1.0629 -1.0067 1.3426 48991TIP3 OH212077 1.868 2.714 0.203 -0.1970 0.3407 0.1585 48991TIP3 H112078 1.776 2.711 0.175 -0.1594 1.0443 -0.0562 48991TIP3 H212079 1.866 2.757 0.288 -0.0049 0.9329 -0.1323 48992TIP3 OH212080 6.582 8.768 13.570 -0.5512 -0.1164 -0.0323 48992TIP3 H112081 6.487 8.762 13.585 -0.4928 0.0093 0.4230 48992TIP3 H212082 6.609 8.842 13.624 0.0243 -1.0110 0.9513 48993TIP3 OH212083 11.147 8.416 10.492 0.0241 -0.6215 -0.6705 48993TIP3 H112084 11.127 8.329 10.526 -0.8044 0.0979 0.7773 48993TIP3 H212085 11.242 8.418 10.487 0.2905 -0.5489 2.4209 48994TIP3 OH212086 7.582 6.798 6.091 0.2027 -0.0664 0.1185 48994TIP3 H112087 7.619 6.879 6.126 -1.2341 0.5311 0.3243 48994TIP3 H212088 7.617 6.792 6.002 0.2601 0.8232 0.0734 48995TIP3 OH212089 4.529 5.939 11.331 -0.0804 0.0689 -0.1995 48995TIP3 H112090 4.500 5.868 11.388 -0.7283 2.4424 2.6630 48995TIP3 H212091 4.448 5.971 11.290 -0.1407 0.6613 0.3777 48996TIP3 OH212092 10.460 0.547 0.683 0.2440 0.6723 0.0607 48996TIP3 H112093 10.399 0.556 0.610 -0.0306 -0.1651 0.1721 48996TIP3 H212094 10.465 0.635 0.721 0.5031 1.1478 -1.0433 48997TIP3 OH212095 12.148 10.668 12.591 -0.3615 0.0246 -0.1717 48997TIP3 H112096 12.103 10.660 12.507 1.6082 -0.2664 -1.2503 48997TIP3 H212097 12.230 10.714 12.571 1.1499 -1.9101 1.1845 48998TIP3 OH212098 4.603 1.941 10.063 -0.1002 -0.5814 -0.0074 48998TIP3 H112099 4.535 1.884 10.098 -0.9579 -0.3737 -1.2741 48998TIP3 H212100 4.574 2.029 10.084 0.2172 -0.5226 0.1934 48999TIP3 OH212101 6.928 2.102 4.113 0.0455 -0.6558 -0.3075 48999TIP3 H112102 6.854 2.046 4.137 -0.7425 -0.2759 -1.7391 48999TIP3 H212103 6.971 2.122 4.197 -1.0112 -1.5089 0.4699 49000TIP3 OH212104 6.232 4.274 9.214 0.7226 0.0711 0.1007 49000TIP3 H112105 6.172 4.337 9.173 -0.9199 -0.9864 0.7539 49000TIP3 H212106 6.232 4.200 9.154 1.1615 -0.0481 0.2472 49001TIP3 OH212107 6.558 4.232 4.972 -0.4269 0.1638 0.3687 49001TIP3 H112108 6.465 4.217 4.992 -1.0362 1.3902 -1.3532 49001TIP3 H212109 6.578 4.167 4.905 -0.4232 0.7401 -0.1992 49002TIP3 OH212110 0.514 7.096 11.923 0.4198 0.1670 0.0836 49002TIP3 H112111 0.570 7.150 11.979 -0.4621 -0.6497 1.8407 49002TIP3 H212112 0.426 7.127 11.940 -0.0394 -1.2955 0.5902 49003TIP3 OH212113 7.632 1.924 0.647 0.1074 0.7577 -0.2784 49003TIP3 H112114 7.615 1.831 0.665 1.2233 0.6333 0.2098 49003TIP3 H212115 7.557 1.952 0.596 -0.7150 -0.1763 0.3724 49004TIP3 OH212116 11.179 10.450 9.584 0.2880 0.1697 -0.5986 49004TIP3 H112117 11.161 10.425 9.674 1.5818 -4.4478 -1.3682 49004TIP3 H212118 11.098 10.430 9.537 0.5300 -0.2786 -0.8412 49005TIP3 OH212119 9.016 0.558 13.986 0.3413 0.5346 -0.1269 49005TIP3 H112120 9.108 0.548 13.965 0.4327 0.0320 0.4532 49005TIP3 H212121 9.015 0.617 14.062 0.1316 1.1366 -0.5963 49006TIP3 OH212122 4.464 5.081 2.840 0.3598 0.4063 -0.0543 49006TIP3 H112123 4.438 5.034 2.761 0.2533 -0.8975 0.7295 49006TIP3 H212124 4.395 5.062 2.904 -0.0399 2.1994 0.0950 49007TIP3 OH212125 11.750 7.522 2.534 -0.0711 -0.0534 -0.1647 49007TIP3 H112126 11.777 7.445 2.584 -0.1617 -0.7731 -1.1760 49007TIP3 H212127 11.656 7.508 2.518 0.0846 -0.1667 -1.0598 49008TIP3 OH212128 1.519 6.175 11.559 -0.1378 0.1941 0.2405 49008TIP3 H112129 1.550 6.208 11.475 -0.2365 1.8237 0.8145 49008TIP3 H212130 1.492 6.253 11.607 1.4111 -0.5279 2.4115 49009TIP3 OH212131 6.725 7.338 3.357 -0.6519 0.4478 0.0593 49009TIP3 H112132 6.658 7.389 3.311 1.5605 1.0941 -2.6990 49009TIP3 H212133 6.675 7.274 3.409 -3.4128 0.6249 -2.1412 49010TIP3 OH212134 8.075 1.841 9.267 0.7379 -0.3992 -0.2398 49010TIP3 H112135 8.138 1.877 9.204 -0.7027 2.4148 -0.2209 49010TIP3 H212136 7.992 1.880 9.242 0.1710 1.2949 3.6556 49011TIP3 OH212137 1.586 7.567 13.770 -0.1888 -0.0472 0.3063 49011TIP3 H112138 1.666 7.542 13.723 -0.6079 0.2259 -0.5741 49011TIP3 H212139 1.535 7.616 13.705 -0.0073 1.8797 1.5345 49012TIP3 OH212140 1.442 10.828 10.642 0.1192 -0.1047 0.4157 49012TIP3 H112141 1.441 10.792 10.731 -1.9628 -0.5564 0.2748 49012TIP3 H212142 1.428 10.752 10.585 -0.2978 0.3941 -0.1642 49013TIP3 OH212143 9.770 11.311 1.194 -0.0639 0.3172 -0.3517 49013TIP3 H112144 9.819 11.355 1.264 0.0828 -2.0120 1.0994 49013TIP3 H212145 9.696 11.369 1.177 -0.2062 0.8806 1.8825 49014TIP3 OH212146 4.362 5.281 2.556 0.1361 -0.3701 -0.3468 49014TIP3 H112147 4.393 5.220 2.489 -0.0892 -1.7421 0.7583 49014TIP3 H212148 4.386 5.367 2.522 0.2893 -1.0313 -2.0503 49015TIP3 OH212149 1.077 0.475 11.330 -0.7645 -0.0027 -0.8362 49015TIP3 H112150 1.116 0.388 11.317 -0.0286 -0.1660 1.8640 49015TIP3 H212151 1.134 0.535 11.283 0.3972 -0.7082 -0.3613 49016TIP3 OH212152 1.681 8.570 0.422 -0.3211 0.6801 0.7830 49016TIP3 H112153 1.769 8.548 0.453 -1.2757 -0.1452 3.1328 49016TIP3 H212154 1.684 8.664 0.405 1.1785 0.5434 0.2366 49017TIP3 OH212155 7.420 7.527 11.833 0.0481 -0.2304 -0.3555 49017TIP3 H112156 7.407 7.514 11.739 -0.1979 2.6267 -0.8148 49017TIP3 H212157 7.332 7.522 11.871 0.2649 -2.6643 0.0189 49018TIP3 OH212158 11.846 4.787 3.079 0.4575 0.2710 -0.4939 49018TIP3 H112159 11.887 4.703 3.058 1.5703 0.6224 0.2113 49018TIP3 H212160 11.823 4.824 2.994 -2.0874 -1.6869 -0.7835 49019TIP3 OH212161 2.188 8.486 13.333 -0.4930 0.0108 0.5874 49019TIP3 H112162 2.102 8.505 13.297 -0.3662 -1.1473 -0.3895 49019TIP3 H212163 2.204 8.556 13.396 -1.9045 0.5458 0.3787 49020TIP3 OH212164 7.227 9.484 0.805 -0.3953 0.5433 -0.4264 49020TIP3 H112165 7.310 9.517 0.770 1.9332 -1.6293 2.5174 49020TIP3 H212166 7.202 9.414 0.745 1.4369 -0.5843 0.0471 49021TIP3 OH212167 10.504 11.814 10.325 0.0526 -0.0750 -0.4366 49021TIP3 H112168 10.483 11.779 10.411 -2.5257 -0.0236 -0.9587 49021TIP3 H212169 10.509 11.737 10.268 0.0314 0.0057 -0.5476 49022TIP3 OH212170 6.412 11.685 5.946 -0.0638 0.0093 -0.0593 49022TIP3 H112171 6.356 11.609 5.933 1.5243 -1.4438 1.1925 49022TIP3 H212172 6.352 11.756 5.970 -1.5203 -0.9433 -0.7668 49023TIP3 OH212173 5.463 3.190 2.079 0.0552 0.2170 0.3906 49023TIP3 H112174 5.400 3.165 2.146 1.9075 1.3045 2.6982 49023TIP3 H212175 5.438 3.278 2.054 0.7206 0.7369 1.4738 49024TIP3 OH212176 10.742 1.752 11.179 -0.5257 0.1876 -0.3029 49024TIP3 H112177 10.809 1.803 11.134 0.2047 -0.5807 -0.1077 49024TIP3 H212178 10.781 1.728 11.263 -0.5639 -1.2530 -0.6621 49025TIP3 OH212179 3.837 9.351 9.681 0.0984 0.6778 -0.2623 49025TIP3 H112180 3.799 9.427 9.725 4.5212 2.0148 1.7852 49025TIP3 H212181 3.857 9.382 9.592 -0.4892 1.0015 -0.2890 49026TIP3 OH212182 10.260 4.003 11.008 0.3818 0.1019 0.2493 49026TIP3 H112183 10.290 4.060 10.937 -0.5554 1.1167 0.6338 49026TIP3 H212184 10.165 4.004 11.000 0.3368 -1.1134 0.5138 49027TIP3 OH212185 9.591 4.952 0.294 0.3419 0.1151 -0.1369 49027TIP3 H112186 9.659 5.019 0.301 1.6617 -0.9527 -1.9212 49027TIP3 H212187 9.639 4.870 0.282 -1.2048 -0.5287 -2.7643 49028TIP3 OH212188 8.690 8.677 2.770 0.4753 0.0316 -0.1625 49028TIP3 H112189 8.647 8.602 2.811 -0.2298 0.7527 0.4410 49028TIP3 H212190 8.700 8.651 2.679 -1.3150 -0.1341 -0.3463 49029TIP3 OH212191 11.720 10.777 12.662 -0.0345 0.0199 0.3905 49029TIP3 H112192 11.643 10.802 12.611 0.4436 1.4702 0.3356 49029TIP3 H212193 11.793 10.791 12.602 0.1867 -4.0980 -0.6092 49030TIP3 OH212194 10.658 3.485 11.861 -0.2098 0.0362 -0.3977 49030TIP3 H112195 10.691 3.477 11.772 0.0149 1.5352 -0.4775 49030TIP3 H212196 10.724 3.537 11.907 -0.8647 0.2427 0.3372 49031TIP3 OH212197 11.839 7.280 12.602 0.8507 -0.0003 -0.1615 49031TIP3 H112198 11.865 7.297 12.511 0.9480 -1.8863 -0.5236 49031TIP3 H212199 11.743 7.282 12.600 0.8335 -0.8192 -0.4853 49032TIP3 OH212200 4.477 1.027 2.103 0.0413 -0.2565 0.6700 49032TIP3 H112201 4.503 1.078 2.026 0.8469 -0.1007 1.0363 49032TIP3 H212202 4.382 1.036 2.106 0.1239 0.9078 0.4978 49033TIP3 OH212203 5.461 0.225 9.178 -0.1130 -0.4276 -0.1050 49033TIP3 H112204 5.486 0.215 9.087 -0.7148 -0.6159 -0.2547 49033TIP3 H212205 5.414 0.144 9.199 0.3262 -0.5367 0.4736 49034TIP3 OH212206 11.336 4.486 11.400 -0.3456 0.0149 -0.2350 49034TIP3 H112207 11.256 4.538 11.392 -0.6642 -0.6655 -1.8633 49034TIP3 H212208 11.401 4.534 11.348 -0.1453 -0.2742 -0.2540 49035TIP3 OH212209 6.667 5.403 0.631 0.4624 -0.0671 0.2238 49035TIP3 H112210 6.735 5.468 0.614 0.8798 0.1360 2.3771 49035TIP3 H212211 6.586 5.454 0.638 0.4535 -0.0363 -0.0854 49036TIP3 OH212212 2.995 3.921 3.733 -0.0903 0.0608 -0.1540 49036TIP3 H112213 3.031 3.879 3.655 0.0598 0.6052 -0.3840 49036TIP3 H212214 3.067 3.919 3.797 -0.4474 -1.0479 0.2357 49037TIP3 OH212215 0.152 2.982 12.197 0.4943 0.0326 0.4681 49037TIP3 H112216 0.107 2.899 12.185 0.7915 -0.2645 1.2951 49037TIP3 H212217 0.087 3.049 12.177 0.6406 -0.3731 -1.5940 49038TIP3 OH212218 4.413 3.011 4.622 0.0520 -0.6686 -0.6830 49038TIP3 H112219 4.421 2.920 4.594 0.1806 -1.8042 2.6804 49038TIP3 H212220 4.320 3.022 4.643 0.8041 -2.0883 4.6406 49039TIP3 OH212221 1.395 1.422 12.748 0.3154 -0.3552 -0.1229 49039TIP3 H112222 1.320 1.405 12.692 1.3759 -0.1289 -1.6989 49039TIP3 H212223 1.392 1.516 12.765 0.2348 -0.3442 -0.1992 49040TIP3 OH212224 11.624 0.235 10.958 0.0015 0.5738 -0.1600 49040TIP3 H112225 11.637 0.244 11.053 0.6948 -0.0793 -0.1870 49040TIP3 H212226 11.661 0.315 10.921 2.1378 -0.3283 -0.0685 49041TIP3 OH212227 6.109 0.342 11.261 0.7452 0.2511 -0.2672 49041TIP3 H112228 6.178 0.333 11.196 0.1839 -0.3625 -0.7994 49041TIP3 H212229 6.153 0.327 11.345 1.1298 -0.9304 -0.6525 49042TIP3 OH212230 7.259 0.754 11.481 -0.1330 0.4472 0.1934 49042TIP3 H112231 7.336 0.807 11.501 0.3696 -0.7238 1.5360 49042TIP3 H212232 7.282 0.666 11.511 -1.4253 -0.2618 -0.7983 49043TIP3 OH212233 5.143 0.730 0.172 0.0341 0.2784 -0.0368 49043TIP3 H112234 5.106 0.800 0.227 0.1232 -0.5941 1.1768 49043TIP3 H212235 5.067 0.684 0.138 -0.0180 0.5117 -0.2391 49044TIP3 OH212236 6.695 10.614 0.689 0.3719 0.1016 0.6701 49044TIP3 H112237 6.623 10.572 0.735 0.7801 2.6868 4.0423 49044TIP3 H212238 6.658 10.694 0.652 0.4526 -1.1026 -2.3159 49045TIP3 OH212239 10.494 1.570 11.178 -0.1116 -0.0949 0.1630 49045TIP3 H112240 10.516 1.649 11.128 1.2989 -1.7107 -1.9639 49045TIP3 H212241 10.398 1.574 11.186 -0.0156 2.3314 1.1407 49046TIP3 OH212242 10.790 6.285 13.261 -0.2163 0.2262 0.2703 49046TIP3 H112243 10.746 6.215 13.213 1.9770 1.1274 -3.4664 49046TIP3 H212244 10.740 6.364 13.240 -1.3677 0.1981 2.6274 49047TIP3 OH212245 3.436 11.894 11.966 -0.2178 -0.2654 0.1393 49047TIP3 H112246 3.425 11.800 11.976 -0.2657 -0.4387 -1.3101 49047TIP3 H212247 3.502 11.918 12.030 0.4628 -1.4440 -0.0980 49048TIP3 OH212248 9.985 9.956 10.095 0.2005 0.3705 0.1924 49048TIP3 H112249 10.061 9.899 10.109 -0.0615 0.4210 1.9345 49048TIP3 H212250 10.023 10.044 10.089 0.2094 0.5485 2.3273 49049TIP3 OH212251 1.716 5.431 2.396 0.5054 -0.8062 0.1281 49049TIP3 H112252 1.679 5.357 2.347 0.4244 0.7745 -2.4063 49049TIP3 H212253 1.807 5.437 2.367 0.4363 0.2122 0.0524 49050TIP3 OH212254 0.417 8.596 12.552 -0.1147 -0.1488 -0.2794 49050TIP3 H112255 0.507 8.609 12.582 0.2881 0.0598 -1.4940 49050TIP3 H212256 0.367 8.664 12.597 0.5625 0.5155 -0.4980 49051TIP3 OH212257 11.908 1.535 2.299 -0.1280 -0.2662 -0.2774 49051TIP3 H112258 11.897 1.473 2.371 2.1456 -0.5425 -0.1163 49051TIP3 H212259 11.908 1.479 2.221 1.2837 -0.4277 -0.1787 49052TIP3 OH212260 8.754 10.742 1.372 0.3026 -0.3343 0.1943 49052TIP3 H112261 8.671 10.754 1.419 0.0084 1.6113 -0.7148 49052TIP3 H212262 8.793 10.664 1.412 -0.7313 0.2182 2.4654 49053TIP3 OH212263 5.749 2.884 9.132 0.6476 -0.3139 -1.0558 49053TIP3 H112264 5.819 2.912 9.073 1.2536 -2.0037 -1.1829 49053TIP3 H212265 5.698 2.820 9.082 -0.4406 0.1883 -0.6329 49054TIP3 OH212266 5.170 2.817 13.021 0.0443 0.1277 0.0503 49054TIP3 H112267 5.187 2.762 12.944 0.6904 0.5740 -0.1313 49054TIP3 H212268 5.241 2.880 13.022 -0.5539 0.8073 0.4072 49055TIP3 OH212269 10.898 6.991 0.931 0.0748 0.1702 -0.3977 49055TIP3 H112270 10.873 7.071 0.885 -1.7432 0.8467 1.5944 49055TIP3 H212271 10.903 7.016 1.023 -0.1255 -1.8982 0.2311 49056TIP3 OH212272 7.512 4.720 4.087 -0.2046 -0.0207 0.4472 49056TIP3 H112273 7.514 4.656 4.016 -1.8913 -0.0894 0.4329 49056TIP3 H212274 7.494 4.668 4.166 0.1198 0.2432 0.7006 49057TIP3 OH212275 0.851 7.316 2.080 -0.0565 -0.1958 0.5018 49057TIP3 H112276 0.856 7.367 1.999 0.9149 -0.1343 0.5921 49057TIP3 H212277 0.818 7.230 2.051 0.3437 -0.1952 0.0263 49058TIP3 OH212278 7.950 2.098 1.652 -0.4012 -0.0874 -0.4467 49058TIP3 H112279 7.983 2.182 1.685 0.5017 0.0015 -1.5126 49058TIP3 H212280 7.983 2.093 1.562 -0.6191 -1.4887 -0.4687 49059TIP3 OH212281 1.401 10.469 1.263 -0.6009 -0.0043 -0.1978 49059TIP3 H112282 1.332 10.490 1.327 0.4925 0.5169 0.8466 49059TIP3 H212283 1.428 10.380 1.286 0.3912 0.4991 0.6560 49060TIP3 OH212284 0.024 7.604 5.893 0.0373 -0.9202 0.3086 49060TIP3 H112285 0.009 7.511 5.876 -2.0221 -0.5417 -0.2536 49060TIP3 H212286 12.220 7.627 5.958 -0.5525 0.4608 -0.7260 49061TIP3 OH212287 5.398 2.854 11.421 0.3005 -0.0852 -0.6485 49061TIP3 H112288 5.455 2.805 11.362 0.7261 0.1734 -0.4619 49061TIP3 H212289 5.316 2.864 11.373 -0.3702 -2.3115 -0.1021 49062TIP3 OH212290 6.563 11.749 13.880 0.0136 0.7044 0.1898 49062TIP3 H112291 6.582 11.679 13.942 0.3896 0.5829 -0.0583 49062TIP3 H212292 6.471 11.770 13.894 -0.2835 -0.3145 -0.2217 49063TIP3 OH212293 1.352 6.639 10.898 0.1618 -0.6438 0.4718 49063TIP3 H112294 1.440 6.625 10.932 0.5390 -0.8109 -0.5372 49063TIP3 H212295 1.334 6.560 10.847 -0.2469 -0.2547 0.0032 49064TIP3 OH212296 3.716 7.385 1.007 0.0935 -0.2861 -0.2709 49064TIP3 H112297 3.660 7.338 1.068 -0.1508 1.4015 0.8739 49064TIP3 H212298 3.699 7.344 0.922 -1.6104 -0.9198 0.3327 49065TIP3 OH212299 10.802 11.134 12.969 0.3312 0.8868 -0.3494 49065TIP3 H112300 10.744 11.208 12.987 0.0032 0.6108 -0.2747 49065TIP3 H212301 10.800 11.081 13.048 2.0480 1.7647 0.3437 49066TIP3 OH212302 7.339 3.725 10.318 -0.1817 0.0114 -0.5433 49066TIP3 H112303 7.418 3.736 10.371 0.5969 -1.6893 -1.2755 49066TIP3 H212304 7.339 3.800 10.258 1.6412 -0.6489 -1.4375 49067TIP3 OH212305 10.622 0.114 13.929 -0.6191 0.0781 0.1300 49067TIP3 H112306 10.629 0.187 13.866 -0.4630 0.0208 0.0786 49067TIP3 H212307 10.711 0.106 13.965 -0.7655 0.2717 0.5387 49068TIP3 OH212308 8.689 5.604 1.002 0.2918 0.1614 -0.2891 49068TIP3 H112309 8.710 5.628 1.093 -0.4439 0.6223 -0.2284 49068TIP3 H212310 8.742 5.664 0.949 1.1892 -0.5241 -0.1748 49069TIP3 OH212311 4.307 8.098 11.722 -0.4962 -0.0508 0.0202 49069TIP3 H112312 4.366 8.053 11.783 0.0625 -1.4264 -1.4605 49069TIP3 H212313 4.254 8.155 11.778 0.3356 -0.8600 1.7208 49070TIP3 OH212314 0.463 4.534 5.036 -0.1155 0.1141 0.1075 49070TIP3 H112315 0.521 4.543 4.960 0.1844 0.1582 0.3397 49070TIP3 H212316 0.459 4.440 5.051 -1.6152 -0.0532 -1.0596 49071TIP3 OH212317 6.425 4.334 13.808 0.2694 0.2010 -0.0200 49071TIP3 H112318 6.519 4.318 13.821 0.2777 -1.4393 -1.7694 49071TIP3 H212319 6.404 4.290 13.726 -1.1503 4.1581 -2.0633 49072TIP3 OH212320 11.399 5.491 5.455 -0.2987 0.6179 -0.4181 49072TIP3 H112321 11.350 5.523 5.379 -0.2808 -1.0775 -1.1840 49072TIP3 H212322 11.363 5.541 5.529 -2.9453 -0.2383 -1.0045 49073TIP3 OH212323 5.146 5.436 3.296 0.2853 -0.1175 -0.0833 49073TIP3 H112324 5.174 5.509 3.352 -0.4354 -0.9638 1.4433 49073TIP3 H212325 5.171 5.358 3.344 -1.1065 -0.8875 -0.5408 49074TIP3 OH212326 3.685 10.510 2.119 -0.1683 0.1675 -0.3149 49074TIP3 H112327 3.611 10.550 2.073 -0.8471 -0.8223 -0.1264 49074TIP3 H212328 3.756 10.574 2.111 -0.9156 0.9531 -0.8664 49075TIP3 OH212329 6.935 5.485 7.702 -0.1178 0.0883 -0.0301 49075TIP3 H112330 6.850 5.457 7.737 -0.2497 0.2287 -0.2390 49075TIP3 H212331 6.919 5.500 7.609 -0.0608 0.9254 0.0899 49076TIP3 OH212332 4.946 3.264 11.784 0.1198 -0.1398 -0.4922 49076TIP3 H112333 4.883 3.252 11.855 -1.3582 1.1706 -1.5291 49076TIP3 H212334 4.893 3.285 11.708 1.7108 -0.9527 -1.8914 49077TIP3 OH212335 2.312 2.435 1.774 -0.1180 -0.1363 0.0528 49077TIP3 H112336 2.394 2.432 1.823 -0.5381 -1.0315 0.7216 49077TIP3 H212337 2.275 2.521 1.794 1.1088 0.6981 -1.0477 49078TIP3 OH212338 10.752 3.615 1.810 -0.4483 -0.0202 0.2249 49078TIP3 H112339 10.747 3.584 1.720 0.2417 0.2279 0.0901 49078TIP3 H212340 10.788 3.704 1.803 2.8073 -1.1253 0.8894 49079TIP3 OH212341 2.432 1.718 12.562 -0.6392 0.4856 -0.0195 49079TIP3 H112342 2.348 1.690 12.597 -0.7733 1.4241 0.4465 49079TIP3 H212343 2.416 1.808 12.534 0.8851 1.6609 2.5573 49080TIP3 OH212344 9.319 7.272 0.884 0.4270 -0.0022 0.4690 49080TIP3 H112345 9.254 7.284 0.815 1.2009 -0.6730 -0.3939 49080TIP3 H212346 9.267 7.271 0.965 -0.3501 2.3255 0.0848 49081TIP3 OH212347 4.572 3.748 13.619 0.1008 0.1324 -0.1680 49081TIP3 H112348 4.536 3.745 13.707 -2.5372 0.4618 -1.1321 49081TIP3 H212349 4.495 3.749 13.562 1.6886 -1.1858 -2.5324 49082TIP3 OH212350 2.358 5.044 1.149 -0.1989 -0.3915 0.0574 49082TIP3 H112351 2.340 5.046 1.055 -3.0830 0.3753 0.5369 49082TIP3 H212352 2.400 5.128 1.168 -1.4669 0.3257 -0.2476 49083TIP3 OH212353 4.512 10.216 2.539 1.1084 0.1385 0.1970 49083TIP3 H112354 4.537 10.231 2.448 2.0893 -1.0132 0.2498 49083TIP3 H212355 4.578 10.265 2.589 0.6444 0.6674 0.2944 49084TIP3 OH212356 1.931 6.485 0.671 0.6582 -0.8793 0.3063 49084TIP3 H112357 1.936 6.579 0.655 0.0409 -0.8077 0.5058 49084TIP3 H212358 1.994 6.447 0.610 2.0326 -0.2276 1.2861 49085TIP3 OH212359 9.168 10.369 12.408 -0.0509 -0.6489 0.6743 49085TIP3 H112360 9.258 10.356 12.436 0.0885 0.2529 0.6685 49085TIP3 H212361 9.173 10.379 12.313 0.4218 3.3812 0.9273 49086TIP3 OH212362 5.542 0.812 1.277 0.2679 -0.5671 0.0532 49086TIP3 H112363 5.578 0.784 1.192 0.6728 -1.7682 0.5973 49086TIP3 H212364 5.451 0.783 1.275 0.1906 -0.3121 -0.0993 49087TIP3 OH212365 3.672 10.836 5.376 -0.0536 -0.4624 -0.2046 49087TIP3 H112366 3.751 10.876 5.338 -0.4373 -1.6228 -2.3754 49087TIP3 H212367 3.693 10.742 5.379 -0.9235 -0.6440 0.3296 49088TIP3 OH212368 2.937 7.639 10.708 0.2517 -0.1626 -0.3758 49088TIP3 H112369 2.857 7.666 10.753 0.7776 -0.2390 0.6359 49088TIP3 H212370 2.922 7.661 10.616 -0.1441 1.7011 0.0947 49089TIP3 OH212371 10.751 8.799 9.873 -0.7833 0.3041 0.8468 49089TIP3 H112372 10.715 8.712 9.886 -0.8876 0.3451 0.8262 49089TIP3 H212373 10.708 8.853 9.940 0.5166 -0.0059 1.9875 49090TIP3 OH212374 5.078 4.336 9.772 1.1096 0.2330 0.2939 49090TIP3 H112375 5.056 4.263 9.714 0.2947 1.4171 -0.9359 49090TIP3 H212376 5.076 4.298 9.860 -0.8945 -0.8693 -0.1687 49091TIP3 OH212377 6.367 10.560 12.297 0.1285 -0.9392 -0.0430 49091TIP3 H112378 6.345 10.561 12.390 -0.3499 -1.9548 -0.1342 49091TIP3 H212379 6.283 10.567 12.253 0.3549 -0.4624 -0.4007 49092TIP3 OH212380 9.671 1.203 13.975 0.2931 -0.0430 0.2489 49092TIP3 H112381 9.739 1.270 13.985 0.1266 0.3555 -1.0456 49092TIP3 H212382 9.600 1.232 14.033 0.0339 1.1795 -0.6351 49093TIP3 OH212383 11.578 10.009 2.745 0.4527 0.0018 -0.2257 49093TIP3 H112384 11.532 9.979 2.823 2.4879 -1.2885 0.5485 49093TIP3 H212385 11.518 10.071 2.704 -0.6258 0.8423 2.4248 49094TIP3 OH212386 8.965 6.039 4.050 0.0863 0.1587 0.3903 49094TIP3 H112387 9.056 6.013 4.057 -0.7945 -2.9896 2.2987 49094TIP3 H212388 8.946 6.081 4.134 0.1311 2.4732 -0.6775 49095TIP3 OH212389 1.709 11.622 9.098 0.0299 -0.0206 -1.0710 49095TIP3 H112390 1.787 11.597 9.049 1.1997 -0.7406 1.0312 49095TIP3 H212391 1.722 11.714 9.120 0.0767 -0.0229 -1.0926 49096TIP3 OH212392 10.280 11.259 13.023 -0.3731 -0.6179 -0.2110 49096TIP3 H112393 10.211 11.320 12.998 0.1537 -0.2588 -0.8089 49096TIP3 H212394 10.274 11.188 12.958 -1.1067 -1.3130 0.5920 49097TIP3 OH212395 4.419 10.319 5.390 -0.2300 0.3793 -0.1101 49097TIP3 H112396 4.512 10.341 5.394 -0.2097 0.2609 0.0689 49097TIP3 H212397 4.416 10.234 5.346 -0.1331 -0.3669 1.2968 49098TIP3 OH212398 10.753 11.440 2.156 0.4710 0.3454 -0.0261 49098TIP3 H112399 10.692 11.382 2.201 1.0419 0.6743 1.2085 49098TIP3 H212400 10.796 11.489 2.226 3.2388 -0.9076 -0.7184 49099TIP3 OH212401 1.043 4.033 14.086 0.5893 0.1795 -0.6966 49099TIP3 H112402 1.127 4.068 14.058 0.4648 0.5206 -0.6414 49099TIP3 H212403 0.985 4.109 14.092 0.9906 0.3808 1.9183 49100TIP3 OH212404 11.029 8.713 4.065 0.1896 0.1490 0.4670 49100TIP3 H112405 11.012 8.786 4.006 0.4197 1.1579 1.6098 49100TIP3 H212406 10.959 8.650 4.046 0.5055 0.2562 -1.1414 49101TIP3 OH212407 5.104 6.616 3.454 -0.0034 -0.0602 0.2194 49101TIP3 H112408 5.097 6.625 3.359 -2.2009 3.1249 0.5381 49101TIP3 H212409 5.068 6.697 3.489 2.2979 -0.3551 3.8130 49102TIP3 OH212410 1.945 4.602 0.644 0.3017 -0.0880 0.1361 49102TIP3 H112411 1.938 4.604 0.739 0.6895 0.6822 0.1570 49102TIP3 H212412 1.863 4.563 0.614 -0.1520 0.3804 0.7508 49103TIP3 OH212413 7.843 2.240 13.161 0.0972 0.0501 0.0766 49103TIP3 H112414 7.767 2.184 13.178 0.5021 -1.5420 -2.7833 49103TIP3 H212415 7.805 2.324 13.133 -0.5144 0.3768 1.7385 49104TIP3 OH212416 11.767 3.868 5.366 0.3520 0.0377 0.2429 49104TIP3 H112417 11.838 3.932 5.376 -0.5302 1.0229 0.4732 49104TIP3 H212418 11.737 3.853 5.456 -0.0401 -0.0018 0.1050 49105TIP3 OH212419 3.041 10.409 2.633 0.1613 0.3012 -0.0620 49105TIP3 H112420 3.019 10.500 2.617 -0.0225 0.1083 -0.9734 49105TIP3 H212421 2.961 10.361 2.610 0.3176 -0.1019 0.2172 49106TIP3 OH212422 10.639 8.685 2.608 -0.2224 -0.0721 -0.9786 49106TIP3 H112423 10.732 8.670 2.594 -0.3005 0.8928 -2.9312 49106TIP3 H212424 10.635 8.771 2.649 -0.2284 -0.4314 -0.2217 49107TIP3 OH212425 6.024 8.265 10.597 0.3659 -0.0906 -0.1932 49107TIP3 H112426 5.979 8.180 10.600 0.6793 -0.2907 -0.9820 49107TIP3 H212427 5.987 8.314 10.671 -2.1319 0.2423 -1.5579 49108TIP3 OH212428 9.519 1.238 9.994 -0.7407 -0.6328 -0.5030 49108TIP3 H112429 9.451 1.291 9.952 -1.1639 -0.0535 0.8555 49108TIP3 H212430 9.492 1.233 10.085 0.3414 -1.5584 -0.2135 49109TIP3 OH212431 12.144 4.520 12.615 -0.2535 -0.2993 -0.2034 49109TIP3 H112432 12.128 4.449 12.552 2.3834 1.2150 -2.8762 49109TIP3 H212433 12.059 4.562 12.626 -1.4874 -2.6585 -0.0150 49110TIP3 OH212434 11.679 0.859 13.303 0.2055 -0.8149 0.2914 49110TIP3 H112435 11.729 0.879 13.382 -1.5021 1.0367 0.9791 49110TIP3 H212436 11.604 0.809 13.333 -0.4913 -0.0406 -0.1061 49111TIP3 OH212437 4.540 11.888 13.386 0.9038 1.2512 0.2353 49111TIP3 H112438 4.626 11.855 13.361 0.3961 0.8698 -1.0497 49111TIP3 H212439 4.494 11.812 13.421 0.1956 0.8549 -1.4995 49112TIP3 OH212440 1.263 8.786 13.964 -0.7826 0.3904 -0.2130 49112TIP3 H112441 1.295 8.785 14.054 -2.2583 0.7259 0.3510 49112TIP3 H212442 1.337 8.817 13.912 0.0754 0.2358 0.8811 49113TIP3 OH212443 3.232 10.196 8.955 0.5325 0.1564 0.6284 49113TIP3 H112444 3.261 10.105 8.946 -0.5281 -0.0696 -0.9079 49113TIP3 H212445 3.310 10.248 8.937 0.5618 -0.4514 -1.2498 49114TIP3 OH212446 6.826 4.484 2.567 0.5169 0.3023 -0.3429 49114TIP3 H112447 6.741 4.507 2.606 0.1365 0.7872 -1.3938 49114TIP3 H212448 6.862 4.568 2.537 0.7411 -0.0525 -1.0965 49115TIP3 OH212449 10.567 7.173 1.738 -0.5746 0.6574 -0.1393 49115TIP3 H112450 10.508 7.227 1.685 -0.5517 1.8337 0.9865 49115TIP3 H212451 10.648 7.224 1.743 -0.4746 0.4309 0.7730 49116TIP3 OH212452 5.127 7.399 14.139 0.4044 0.0574 0.1659 49116TIP3 H112453 5.212 7.384 14.180 0.3952 -0.8640 -0.1152 49116TIP3 H212454 5.091 7.311 14.127 -1.0411 0.4614 1.2320 49117TIP3 OH212455 4.903 1.562 4.475 0.2504 -0.1111 -0.3503 49117TIP3 H112456 4.839 1.575 4.405 0.9290 0.9422 -0.7989 49117TIP3 H212457 4.851 1.563 4.555 -0.3780 0.0467 -0.7515 49118TIP3 OH212458 5.497 6.240 11.692 -0.2080 0.2761 -0.0261 49118TIP3 H112459 5.417 6.234 11.745 0.7138 0.2181 1.4282 49118TIP3 H212460 5.527 6.150 11.683 0.7384 0.4413 1.1653 49119TIP3 OH212461 9.827 4.731 0.616 -0.2673 0.0040 0.4132 49119TIP3 H112462 9.843 4.823 0.639 -1.8078 0.2883 0.4698 49119TIP3 H212463 9.913 4.689 0.623 0.7425 1.7033 -0.9195 49120TIP3 OH212464 10.984 11.827 12.016 0.7181 0.6068 0.0168 49120TIP3 H112465 10.997 11.889 11.944 2.5954 0.9082 0.5554 49120TIP3 H212466 11.053 11.849 12.079 -0.6260 0.1003 1.7497 49121TIP3 OH212467 3.232 7.570 0.808 -0.1045 0.1202 -1.2424 49121TIP3 H112468 3.323 7.596 0.824 -0.1082 2.3561 -4.0088 49121TIP3 H212469 3.237 7.476 0.791 1.5637 0.0385 -0.5047 49122TIP3 OH212470 9.866 1.635 4.185 -0.8762 -0.0789 0.0423 49122TIP3 H112471 9.814 1.606 4.110 -2.0716 2.6562 -0.3331 49122TIP3 H212472 9.954 1.649 4.150 -1.1555 0.0984 -0.6033 49123TIP3 OH212473 8.311 3.699 3.487 0.3594 -0.1498 -0.3899 49123TIP3 H112474 8.257 3.666 3.559 0.0231 0.0631 -0.5453 49123TIP3 H212475 8.382 3.746 3.531 0.6869 -0.8353 -0.1755 49124TIP3 OH212476 4.239 8.077 5.230 -0.0407 0.5621 -0.2439 49124TIP3 H112477 4.152 8.040 5.237 -0.3348 1.5316 2.1232 49124TIP3 H212478 4.224 8.172 5.226 0.8810 0.7135 -0.3129 49125TIP3 OH212479 1.598 7.718 12.756 -0.1164 0.3795 -0.3783 49125TIP3 H112480 1.657 7.792 12.769 -1.3186 1.4186 -0.5877 49125TIP3 H212481 1.549 7.712 12.838 1.0834 -1.2782 0.2807 49126TIP3 OH212482 9.039 0.740 10.629 -0.2625 -0.7205 0.0714 49126TIP3 H112483 8.992 0.745 10.712 0.6972 -1.4377 0.6873 49126TIP3 H212484 9.052 0.647 10.614 0.6629 -0.5603 -0.2308 49127TIP3 OH212485 9.896 3.216 11.658 0.0198 -0.4473 0.3303 49127TIP3 H112486 9.858 3.245 11.741 -0.9004 -0.5533 -0.0434 49127TIP3 H212487 9.918 3.124 11.673 2.4064 0.2170 1.3285 49128TIP3 OH212488 1.306 9.822 11.067 -0.2101 0.4258 0.5253 49128TIP3 H112489 1.268 9.888 11.125 2.7874 2.0250 0.8818 49128TIP3 H212490 1.235 9.761 11.051 -2.2827 2.0492 2.7136 49129TIP3 OH212491 12.065 8.310 10.666 -0.3451 0.2733 -0.0871 49129TIP3 H112492 12.049 8.225 10.707 0.4379 0.1989 0.0736 49129TIP3 H212493 12.042 8.373 10.734 -0.4873 0.1845 -0.0510 49130TIP3 OH212494 3.993 10.860 11.010 -0.3782 0.1020 0.2632 49130TIP3 H112495 4.067 10.798 11.015 -0.6486 -0.1520 1.3041 49130TIP3 H212496 3.970 10.861 10.917 -1.4386 -2.6567 0.3850 49131TIP3 OH212497 12.198 7.466 9.074 0.6265 -0.2669 -0.0201 49131TIP3 H112498 12.167 7.443 8.986 0.8433 0.1899 -0.2194 49131TIP3 H212499 0.020 7.419 9.083 0.6957 -0.1643 -0.1305 49132TIP3 OH212500 2.522 10.753 11.844 -0.1463 0.1462 -0.1366 49132TIP3 H112501 2.583 10.679 11.836 0.4030 0.4175 1.2135 49132TIP3 H212502 2.569 10.827 11.804 0.3132 0.2869 0.6378 49133TIP3 OH212503 11.236 6.357 2.106 0.1182 -0.1415 0.8379 49133TIP3 H112504 11.189 6.355 2.023 0.0403 1.8127 0.8073 49133TIP3 H212505 11.328 6.365 2.082 0.3812 -2.2257 0.9372 49134TIP3 OH212506 1.576 6.896 4.453 -0.5104 0.6613 0.3745 49134TIP3 H112507 1.514 6.917 4.522 -1.2208 2.5116 -0.7573 49134TIP3 H212508 1.598 6.980 4.413 -0.9410 -0.3876 -2.3032 49135TIP3 OH212509 1.298 11.081 12.796 -0.3620 -0.5717 -0.0588 49135TIP3 H112510 1.309 10.987 12.790 -0.4567 -0.5905 0.0663 49135TIP3 H212511 1.370 11.118 12.744 -0.8884 -0.7311 -0.9214 49136TIP3 OH212512 7.319 2.534 10.980 -1.1563 -0.1355 -0.1921 49136TIP3 H112513 7.232 2.506 10.953 -0.6440 -0.8225 -1.1875 49136TIP3 H212514 7.330 2.496 11.068 -0.3455 -3.5740 -1.6169 49137TIP3 OH212515 10.954 11.529 13.540 0.0191 0.6349 0.4983 49137TIP3 H112516 10.905 11.611 13.537 0.3619 0.8339 -1.8910 49137TIP3 H212517 11.022 11.539 13.473 2.5951 -0.1121 2.8040 49138TIP3 OH212518 5.739 9.602 1.483 0.0460 -0.9738 0.0292 49138TIP3 H112519 5.713 9.693 1.492 0.0789 -0.6891 -2.1264 49138TIP3 H212520 5.800 9.602 1.409 -1.0620 -2.9317 -0.9680 49139TIP3 OH212521 11.154 2.716 10.968 0.1807 -1.1096 -0.5934 49139TIP3 H112522 11.158 2.620 10.973 0.7131 -1.0218 1.1670 49139TIP3 H212523 11.220 2.739 10.903 -0.9946 -1.9913 -2.1778 49140TIP3 OH212524 10.441 9.150 12.631 -0.0354 0.0970 0.3294 49140TIP3 H112525 10.514 9.212 12.639 -0.8146 1.3475 -1.3856 49140TIP3 H212526 10.363 9.205 12.639 -0.7599 -0.7909 -0.4715 49141TIP3 OH212527 9.263 3.017 13.081 0.0279 -0.3273 -0.1561 49141TIP3 H112528 9.279 3.033 13.174 0.7134 -0.8588 -0.1789 49141TIP3 H212529 9.221 2.931 13.078 -2.4634 0.8159 -0.1408 49142TIP3 OH212530 0.398 1.130 11.488 0.2296 -0.2601 -0.0672 49142TIP3 H112531 0.435 1.187 11.420 2.0784 -1.4893 -0.1648 49142TIP3 H212532 0.334 1.185 11.533 0.3263 1.1756 -1.5821 49143TIP3 OH212533 9.612 0.193 13.762 -0.0420 -0.2611 0.2362 49143TIP3 H112534 9.669 0.132 13.809 0.4498 -0.7703 -0.9889 49143TIP3 H212535 9.633 0.278 13.799 -1.7942 -0.9194 3.0362 49144TIP3 OH212536 4.451 0.370 13.696 0.2670 0.2271 0.1072 49144TIP3 H112537 4.466 0.464 13.690 0.5613 0.2261 0.7786 49144TIP3 H212538 4.445 0.341 13.605 -2.5416 1.3047 -0.1745 49145TIP3 OH212539 4.736 0.806 3.970 0.6323 0.0562 -0.0677 49145TIP3 H112540 4.714 0.718 3.940 -0.0138 0.5995 -1.2855 49145TIP3 H212541 4.804 0.793 4.036 1.5520 -1.2665 -1.2223 49146TIP3 OH212542 11.695 8.855 13.378 -0.9408 0.4990 0.6674 49146TIP3 H112543 11.676 8.766 13.407 -1.8694 0.4944 0.0707 49146TIP3 H212544 11.657 8.910 13.447 1.7254 0.4681 2.3234 49147TIP3 OH212545 0.515 10.185 0.033 -0.0741 0.3181 0.2878 49147TIP3 H112546 0.460 10.110 0.010 0.8900 -0.1610 -0.5504 49147TIP3 H212547 0.568 10.154 0.106 -0.2756 0.4734 0.4997 49148TIP3 OH212548 9.648 7.100 9.111 -0.4478 -0.1658 -0.5615 49148TIP3 H112549 9.727 7.053 9.086 -0.5635 0.0203 -1.3114 49148TIP3 H212550 9.651 7.181 9.061 -2.0490 -0.9868 -2.1311 49149TIP3 OH212551 1.425 0.297 4.231 0.4406 -0.2033 -0.0434 49149TIP3 H112552 1.445 0.384 4.195 0.5081 -0.7818 -1.4611 49149TIP3 H212553 1.425 0.239 4.156 0.1283 -1.4090 0.8497 49150TIP3 OH212554 12.150 5.104 0.682 -0.0860 0.1840 -0.0324 49150TIP3 H112555 12.169 5.044 0.610 -0.4358 -0.5220 0.4509 49150TIP3 H212556 12.198 5.069 0.757 -1.9414 -0.7213 0.7926 49151TIP3 OH212557 9.609 5.708 4.017 0.0090 0.2506 -0.2395 49151TIP3 H112558 9.523 5.729 3.980 -0.2385 0.0983 0.2265 49151TIP3 H212559 9.591 5.635 4.077 0.6873 -0.6827 -1.1447 49152TIP3 OH212560 2.449 6.835 14.172 -0.4537 -0.0409 -0.1916 49152TIP3 H112561 2.379 6.811 14.232 0.6964 -0.9204 0.8595 49152TIP3 H212562 2.491 6.911 14.213 -1.0157 0.7367 -1.0201 49153TIP3 OH212563 3.684 9.921 1.817 0.0317 0.8207 0.1392 49153TIP3 H112564 3.643 9.873 1.889 -0.6904 -0.8368 -1.3171 49153TIP3 H212565 3.611 9.952 1.764 0.5673 -0.4993 -1.4430 49154TIP3 OH212566 1.502 8.431 4.730 -0.3565 0.3894 0.3672 49154TIP3 H112567 1.438 8.486 4.684 1.2373 0.0224 -2.5615 49154TIP3 H212568 1.473 8.341 4.712 2.0595 0.1011 -3.1435 49155TIP3 OH212569 5.805 11.874 2.326 -0.5107 0.6432 -0.0667 49155TIP3 H112570 5.850 11.912 2.401 -0.7251 -0.9374 0.9187 49155TIP3 H212571 5.712 11.886 2.345 -0.7615 -3.1267 1.9560 49156TIP3 OH212572 4.110 9.942 2.969 -0.2996 -0.0360 -0.0447 49156TIP3 H112573 4.168 9.955 3.044 0.3783 0.4422 -0.6338 49156TIP3 H212574 4.168 9.911 2.899 -0.5851 1.2350 -0.8803 49157TIP3 OH212575 8.272 9.388 11.806 0.6757 0.2235 0.0012 49157TIP3 H112576 8.316 9.306 11.831 -0.5752 -0.6173 -0.4501 49157TIP3 H212577 8.192 9.389 11.858 0.1975 0.6618 -0.7214 49158TIP3 OH212578 4.552 2.723 10.153 0.2016 0.8975 0.0769 49158TIP3 H112579 4.554 2.758 10.064 0.4753 0.2705 -0.1632 49158TIP3 H212580 4.602 2.786 10.204 -0.0130 1.2965 -0.1981 49159TIP3 OH212581 10.521 8.558 3.777 0.1731 -0.4809 0.5788 49159TIP3 H112582 10.603 8.508 3.770 -0.0719 -1.0908 1.7466 49159TIP3 H212583 10.541 8.643 3.738 0.9289 -1.1173 -0.4622 49160TIP3 OH212584 0.062 8.808 0.833 -0.5379 0.2548 0.1764 49160TIP3 H112585 0.150 8.801 0.869 0.1703 2.0481 -1.0350 49160TIP3 H212586 0.062 8.751 0.756 -0.3594 0.4501 0.0336 49161TIP3 OH212587 8.824 12.074 13.875 -0.2010 -0.2469 -0.6433 49161TIP3 H112588 8.799 12.093 13.785 0.6388 -0.3493 -0.9129 49161TIP3 H212589 8.911 12.112 13.884 -0.8706 1.0730 0.5973 49162TIP3 OH212590 6.268 3.545 1.529 -0.1953 -0.4263 0.2258 49162TIP3 H112591 6.216 3.468 1.553 0.8142 -1.5848 -1.0787 49162TIP3 H212592 6.344 3.542 1.588 -1.1932 0.8428 1.6324 49163TIP3 OH212593 7.514 3.482 14.153 0.2378 0.0978 -0.1612 49163TIP3 H112594 7.510 3.454 0.011 -2.0581 -0.3721 -0.3602 49163TIP3 H212595 7.471 3.567 14.151 -1.2099 -0.6165 -1.0262 49164TIP3 OH212596 6.620 10.459 5.159 0.5153 0.2408 0.2677 49164TIP3 H112597 6.693 10.522 5.163 0.7588 0.1319 -1.5410 49164TIP3 H212598 6.659 10.376 5.188 1.3586 0.0222 -1.3474 49165TIP3 OH212599 2.043 4.972 3.013 -0.1482 0.2054 0.0831 49165TIP3 H112600 2.031 4.891 2.963 -0.3563 0.4733 -0.3079 49165TIP3 H212601 2.004 5.040 2.958 -0.5437 0.4798 0.6967 49166TIP3 OH212602 11.631 3.857 13.325 -0.4715 -0.1281 -0.1950 49166TIP3 H112603 11.691 3.918 13.282 -1.0726 -1.1629 -2.6514 49166TIP3 H212604 11.578 3.913 13.383 -0.4600 1.5947 -1.7405 49167TIP3 OH212605 4.013 11.988 2.880 -0.0604 -0.1445 -0.3476 49167TIP3 H112606 4.083 12.053 2.869 -1.5803 1.2982 -2.3350 49167TIP3 H212607 4.056 11.904 2.871 1.8159 0.5747 1.2415 49168TIP3 OH212608 3.798 0.913 10.233 -0.1723 -0.5032 -1.4120 49168TIP3 H112609 3.726 0.896 10.293 -0.2228 0.0625 -1.3120 49168TIP3 H212610 3.815 0.828 10.192 -0.6154 -0.7309 -1.1307 49169TIP3 OH212611 6.151 9.856 1.222 0.3693 0.0900 -0.6607 49169TIP3 H112612 6.086 9.925 1.211 -1.4872 -1.6967 -1.5709 49169TIP3 H212613 6.157 9.844 1.317 0.0673 0.9160 -0.5295 49170TIP3 OH212614 0.925 1.075 10.445 0.2944 -0.8179 0.4874 49170TIP3 H112615 0.993 1.041 10.502 -1.0150 -1.5108 1.7011 49170TIP3 H212616 0.960 1.158 10.413 0.1601 0.8967 4.2626 49171TIP3 OH212617 11.524 7.761 0.092 0.4875 0.5164 -0.1735 49171TIP3 H112618 11.435 7.788 0.114 0.4940 0.9041 -0.6168 49171TIP3 H212619 11.550 7.704 0.164 -0.2918 0.0102 -0.2838 49172TIP3 OH212620 7.259 2.097 9.115 -0.1943 0.6066 1.0652 49172TIP3 H112621 7.354 2.107 9.115 -0.2970 1.9274 2.6352 49172TIP3 H212622 7.244 2.013 9.159 0.2460 0.5692 1.1484 49173TIP3 OH212623 10.728 6.907 0.401 -0.1084 -0.1103 0.4678 49173TIP3 H112624 10.751 6.997 0.420 -0.6166 0.1513 -0.1110 49173TIP3 H212625 10.811 6.863 0.386 0.0930 0.5017 -0.2697 49174TIP3 OH212626 5.525 2.039 10.784 -0.2636 -0.4206 -0.8083 49174TIP3 H112627 5.542 2.105 10.717 -1.2382 -0.2091 -0.8561 49174TIP3 H212628 5.539 1.956 10.740 -1.3277 -0.2923 -1.4015 49175TIP3 OH212629 6.168 2.260 3.566 0.9705 -0.1357 0.6095 49175TIP3 H112630 6.169 2.180 3.514 -1.1571 -0.6887 1.3267 49175TIP3 H212631 6.217 2.237 3.645 2.8448 0.2195 -0.3927 49176TIP3 OH212632 10.931 2.008 0.687 -0.1585 0.1499 0.2015 49176TIP3 H112633 10.987 2.006 0.610 -1.5635 -1.9443 -0.8664 49176TIP3 H212634 10.853 2.057 0.659 -0.1595 0.4410 0.6992 49177TIP3 OH212635 9.700 1.069 9.859 0.2162 0.7268 0.5434 49177TIP3 H112636 9.632 1.129 9.891 0.3927 0.9749 0.4550 49177TIP3 H212637 9.760 1.060 9.932 0.3976 0.9667 0.4246 49178TIP3 OH212638 4.784 0.130 1.262 0.4583 -0.2437 0.2202 49178TIP3 H112639 4.698 0.163 1.234 -0.1798 -0.9256 1.3244 49178TIP3 H212640 4.803 0.058 1.201 0.8097 0.6483 -0.7612 49179TIP3 OH212641 11.263 1.688 4.697 0.0790 0.9317 -0.2175 49179TIP3 H112642 11.345 1.661 4.655 -0.5296 -2.9687 0.6694 49179TIP3 H212643 11.287 1.707 4.787 0.2178 1.2862 -0.3286 49180TIP3 OH212644 2.832 11.373 4.662 0.0510 -0.2552 -0.3282 49180TIP3 H112645 2.893 11.360 4.589 -1.7676 2.1671 -2.4306 49180TIP3 H212646 2.757 11.318 4.641 -0.7500 0.9320 -0.6597 49181TIP3 OH212647 7.406 0.240 11.302 -0.0677 -0.5142 0.0418 49181TIP3 H112648 7.311 0.223 11.301 -0.5355 1.8088 0.0012 49181TIP3 H212649 7.442 0.178 11.238 -1.9158 0.2576 -1.8664 49182TIP3 OH212650 1.111 7.400 10.511 0.3429 0.3305 0.6284 49182TIP3 H112651 1.054 7.474 10.491 -0.6563 -0.3380 0.9406 49182TIP3 H212652 1.085 7.374 10.600 1.9835 0.7730 1.2705 49183TIP3 OH212653 1.567 6.991 2.715 0.1749 -0.0163 0.0511 49183TIP3 H112654 1.603 6.913 2.673 -0.0544 0.7625 -1.6687 49183TIP3 H212655 1.503 6.958 2.778 1.4246 -1.2708 0.7150 49184TIP3 OH212656 11.141 10.636 12.268 0.2784 0.9749 0.4604 49184TIP3 H112657 11.224 10.683 12.257 1.4000 -0.6164 1.8165 49184TIP3 H212658 11.163 10.560 12.321 -1.3496 -1.4441 -2.0640 49185TIP3 OH212659 8.671 2.328 3.471 -0.0015 0.6023 0.0922 49185TIP3 H112660 8.766 2.337 3.479 0.2315 -0.0072 -1.7026 49185TIP3 H212661 8.644 2.404 3.420 -0.2046 -0.2334 -1.0666 49186TIP3 OH212662 12.215 4.583 2.966 0.2768 0.1963 -0.4955 49186TIP3 H112663 12.133 4.619 2.936 0.9986 1.5170 -0.9315 49186TIP3 H212664 12.226 4.618 3.054 0.6304 0.4482 -0.6394 49187TIP3 OH212665 4.596 5.808 12.898 -0.1222 0.0420 0.1835 49187TIP3 H112666 4.594 5.727 12.847 -0.8053 -1.3375 2.2582 49187TIP3 H212667 4.682 5.847 12.880 0.2247 -1.1459 -0.8297 49188TIP3 OH212668 4.760 3.732 0.241 -0.4114 -0.1462 0.3176 49188TIP3 H112669 4.708 3.666 0.194 0.0071 -2.0465 2.3248 49188TIP3 H212670 4.849 3.696 0.241 -0.2672 0.1171 1.8642 49189TIP3 OH212671 1.730 5.993 0.749 0.4857 -0.4408 0.7616 49189TIP3 H112672 1.640 6.024 0.763 0.0929 -1.9261 1.7743 49189TIP3 H212673 1.767 6.054 0.685 -1.6869 -0.5993 -0.7628 49190TIP3 OH212674 1.204 0.212 9.957 0.3249 -0.6800 0.3306 49190TIP3 H112675 1.154 0.130 9.957 0.6593 -0.9777 -2.4229 49190TIP3 H212676 1.143 0.278 9.925 1.1936 -0.7745 -1.6818 49191TIP3 OH212677 1.759 8.380 11.248 0.8584 -0.0918 -0.8417 49191TIP3 H112678 1.832 8.323 11.224 1.1428 -0.8990 1.7342 49191TIP3 H212679 1.782 8.465 11.210 2.3184 -0.7264 -1.4620 49192TIP3 OH212680 5.404 1.743 4.884 0.1163 0.0963 0.4642 49192TIP3 H112681 5.426 1.708 4.798 2.0900 0.9176 0.5715 49192TIP3 H212682 5.349 1.676 4.924 0.4250 -0.9950 -0.8700 49193TIP3 OH212683 2.376 0.576 3.124 -0.2132 -0.0372 0.4776 49193TIP3 H112684 2.408 0.508 3.065 0.5590 2.1599 -1.8141 49193TIP3 H212685 2.445 0.584 3.190 1.1961 0.5815 -1.0091 49194TIP3 OH212686 8.354 10.888 0.225 -0.4119 -0.4679 0.0283 49194TIP3 H112687 8.330 10.828 0.155 1.4505 -0.5902 -0.5547 49194TIP3 H212688 8.368 10.972 0.182 1.4483 -0.7035 0.0617 49195TIP3 OH212689 3.560 11.873 2.101 0.0984 0.3419 -0.4850 49195TIP3 H112690 3.591 11.960 2.128 3.9633 -0.7776 -0.7658 49195TIP3 H212691 3.537 11.884 2.009 -0.7946 1.3201 -0.1729 49196TIP3 OH212692 2.405 5.558 1.107 0.1756 -0.3403 0.2643 49196TIP3 H112693 2.403 5.527 1.197 0.3449 0.6773 0.6319 49196TIP3 H212694 2.492 5.535 1.075 -0.7025 -2.9279 -0.4835 49197TIP3 OH212695 4.305 5.360 12.997 -0.2296 -0.3579 -0.0777 49197TIP3 H112696 4.382 5.410 13.024 -0.4258 0.1362 -0.4118 49197TIP3 H212697 4.294 5.380 12.904 -1.6355 0.8074 0.2868 49198TIP3 OH212698 2.866 0.269 2.569 0.6806 -0.2765 -0.4900 49198TIP3 H112699 2.954 0.237 2.550 0.4684 -0.6785 -0.8067 49198TIP3 H212700 2.812 0.190 2.574 0.2405 0.0025 -0.8019 49199TIP3 OH212701 6.519 3.109 1.905 -0.4762 0.3122 0.0819 49199TIP3 H112702 6.537 3.169 1.833 0.2961 1.0980 0.9077 49199TIP3 H212703 6.456 3.047 1.869 2.9803 -1.9944 -2.6702 49200TIP3 OH212704 3.611 9.530 9.487 0.1956 0.3917 -0.1027 49200TIP3 H112705 3.597 9.535 9.581 2.5880 0.0418 0.3434 49200TIP3 H212706 3.684 9.589 9.470 1.3770 -1.3157 -1.3241 49201TIP3 OH212707 12.054 3.508 3.265 -0.9601 -0.1881 -0.4509 49201TIP3 H112708 12.037 3.580 3.204 -0.0144 0.0042 -0.5027 49201TIP3 H212709 11.971 3.461 3.270 -1.2178 0.1204 -1.4670 49202TIP3 OH212710 7.522 5.277 0.345 0.1204 -0.0739 0.2488 49202TIP3 H112711 7.490 5.308 0.260 1.8627 0.9782 -0.0700 49202TIP3 H212712 7.593 5.217 0.323 -0.2110 -0.7483 0.9711 49203TIP3 OH212713 11.557 5.060 10.317 -0.3482 -0.2856 -0.3505 49203TIP3 H112714 11.547 5.132 10.379 -0.9999 0.2199 -1.0320 49203TIP3 H212715 11.617 5.000 10.360 -1.7160 -0.5372 1.3403 49204TIP3 OH212716 4.422 8.425 13.999 0.0600 0.0136 0.0859 49204TIP3 H112717 4.487 8.361 13.971 0.2573 -0.1333 0.8422 49204TIP3 H212718 4.361 8.375 14.054 -0.8837 0.0803 -0.8570 49205TIP3 OH212719 8.473 5.212 11.428 0.1954 -0.1279 0.7755 49205TIP3 H112720 8.409 5.235 11.361 -0.8424 0.7895 2.0401 49205TIP3 H212721 8.426 5.157 11.490 0.4568 0.9549 1.9839 49206TIP3 OH212722 7.580 10.880 4.556 -1.0131 0.0878 -0.6806 49206TIP3 H112723 7.671 10.904 4.575 -1.4470 1.1863 0.0950 49206TIP3 H212724 7.551 10.830 4.632 -0.9114 -0.7452 -1.1678 49207TIP3 OH212725 0.332 7.023 13.759 0.3410 -0.2263 -0.2685 49207TIP3 H112726 0.341 6.965 13.834 -2.0990 -1.1687 -0.6292 49207TIP3 H212727 0.302 7.106 13.796 0.9047 -0.1142 -0.0513 49208TIP3 OH212728 7.913 8.115 11.618 -0.3880 -0.1025 0.4858 49208TIP3 H112729 7.897 8.115 11.524 -3.0148 2.0936 0.8102 49208TIP3 H212730 7.956 8.199 11.634 -3.8728 1.6316 1.6338 49209TIP3 OH212731 4.926 3.296 1.458 -0.4638 -0.2744 -0.5263 49209TIP3 H112732 5.005 3.268 1.503 -0.7347 -0.7791 -0.3566 49209TIP3 H212733 4.955 3.321 1.370 0.0565 0.6193 -0.1217 49210TIP3 OH212734 3.740 9.756 9.373 0.2208 -0.0336 -0.0082 49210TIP3 H112735 3.834 9.743 9.384 0.6261 1.9341 -0.7432 49210TIP3 H212736 3.725 9.846 9.403 -1.6504 -0.6849 1.2146 49211TIP3 OH212737 9.286 11.253 10.330 0.1512 -0.0034 0.3207 49211TIP3 H112738 9.308 11.181 10.271 0.5785 -0.6930 1.3078 49211TIP3 H212739 9.200 11.230 10.364 0.4955 -0.2955 1.0045 49212TIP3 OH212740 2.190 2.223 13.900 -0.8282 0.4290 -0.5039 49212TIP3 H112741 2.171 2.190 13.812 -1.5429 0.1295 -0.2472 49212TIP3 H212742 2.254 2.292 13.886 -2.0233 1.4137 -1.4189 49213TIP3 OH212743 11.132 9.649 11.311 0.2515 0.2753 0.2162 49213TIP3 H112744 11.044 9.657 11.274 0.9683 1.1522 -1.4087 49213TIP3 H212745 11.130 9.704 11.388 -1.0515 -0.9460 1.1183 49214TIP3 OH212746 0.713 4.424 10.622 -0.4806 0.7375 0.0064 49214TIP3 H112747 0.751 4.349 10.576 -2.3091 -0.2076 -0.0751 49214TIP3 H212748 0.757 4.500 10.585 0.9743 -0.2505 -0.3720 49215TIP3 OH212749 7.515 5.129 11.937 0.0698 0.7997 -0.0877 49215TIP3 H112750 7.534 5.216 11.973 2.1011 0.9041 -1.2086 49215TIP3 H212751 7.577 5.071 11.981 -2.4264 -0.5270 1.9613 49216TIP3 OH212752 2.025 3.302 0.328 0.6505 -0.0206 0.3855 49216TIP3 H112753 2.042 3.301 0.422 0.4654 0.2929 0.4247 49216TIP3 H212754 2.045 3.213 0.299 0.4146 -0.2039 0.7755 49217TIP3 OH212755 11.167 9.430 1.618 0.2455 0.1503 0.1329 49217TIP3 H112756 11.253 9.457 1.586 0.6898 -0.7287 0.5296 49217TIP3 H212757 11.185 9.350 1.668 -0.9372 -0.6427 -0.6674 49218TIP3 OH212758 5.784 7.697 2.222 0.0359 -0.2556 0.3505 49218TIP3 H112759 5.725 7.673 2.293 -1.5908 0.3262 -0.7610 49218TIP3 H212760 5.803 7.790 2.238 0.0099 -0.2344 0.2552 49219TIP3 OH212761 4.904 11.729 11.660 0.1736 0.0038 0.4752 49219TIP3 H112762 4.868 11.643 11.679 0.8726 0.0406 2.2562 49219TIP3 H212763 4.908 11.734 11.565 -0.1467 -1.8119 0.3378 49220TIP3 OH212764 3.381 11.495 5.345 0.6046 0.3259 0.9128 49220TIP3 H112765 3.445 11.543 5.399 -0.0268 1.0312 1.0386 49220TIP3 H212766 3.299 11.501 5.394 0.5262 -0.9557 0.9716 49221TIP3 OH212767 8.575 3.070 10.959 -0.1842 0.5060 0.1075 49221TIP3 H112768 8.598 3.044 10.870 4.2939 0.4758 1.0150 49221TIP3 H212769 8.619 3.005 11.014 -2.1760 0.9700 2.3763 49222TIP3 OH212770 4.574 1.514 12.629 -0.4332 -0.6246 -0.6059 49222TIP3 H112771 4.618 1.580 12.575 -0.5565 -0.4801 -0.5312 49222TIP3 H212772 4.524 1.565 12.693 -1.7786 -0.7428 -1.5158 49223TIP3 OH212773 6.296 11.723 14.184 0.2635 0.2205 0.7245 49223TIP3 H112774 6.288 11.686 14.097 0.3307 1.3515 0.2212 49223TIP3 H212775 6.211 11.765 14.200 -0.6642 -2.0248 2.2174 49224TIP3 OH212776 10.921 8.587 0.487 0.5623 -0.2157 0.1860 49224TIP3 H112777 10.897 8.529 0.414 0.8753 -1.4106 1.0026 49224TIP3 H212778 10.981 8.535 0.540 1.9522 1.3663 0.2330 49225TIP3 OH212779 6.801 1.947 11.432 -0.6262 0.1043 0.2569 49225TIP3 H112780 6.778 1.878 11.493 1.2236 -0.6825 0.1081 49225TIP3 H212781 6.896 1.957 11.440 -0.5200 0.9406 -1.4645 49226TIP3 OH212782 10.410 11.097 1.767 0.3060 0.5463 0.2997 49226TIP3 H112783 10.318 11.114 1.744 0.6684 1.7015 -0.3559 49226TIP3 H212784 10.455 11.092 1.683 0.8016 -0.4401 0.6025 49227TIP3 OH212785 8.337 1.945 1.099 0.0187 0.2641 0.9416 49227TIP3 H112786 8.313 1.988 1.181 -1.4821 0.0296 0.6513 49227TIP3 H212787 8.396 2.006 1.056 0.3544 0.6519 1.9231 49228TIP3 OH212788 9.537 6.022 2.872 -0.0755 -0.3590 0.7941 49228TIP3 H112789 9.531 6.033 2.778 1.6968 -0.8977 0.5819 49228TIP3 H212790 9.453 5.984 2.897 -0.4422 -0.5254 -0.6062 49229TIP3 OH212791 3.122 5.426 2.525 0.1791 0.1935 -0.6326 49229TIP3 H112792 3.056 5.491 2.503 0.2911 0.9400 1.1034 49229TIP3 H212793 3.071 5.349 2.553 -0.0117 0.7515 0.6589 49230TIP3 OH212794 9.844 4.488 0.292 0.0441 0.6263 0.6172 49230TIP3 H112795 9.851 4.470 0.198 -0.7742 -0.8531 0.8096 49230TIP3 H212796 9.767 4.439 0.320 -1.8008 3.7445 1.4600 49231TIP3 OH212797 0.042 8.972 10.653 0.4507 0.9299 -0.4685 49231TIP3 H112798 12.249 9.050 10.642 0.3158 0.7745 -0.9079 49231TIP3 H212799 0.059 8.941 10.564 -2.4727 -1.5789 -0.3457 49232TIP3 OH212800 10.698 1.402 0.148 -0.3808 0.0965 -0.0323 49232TIP3 H112801 10.775 1.458 0.157 -0.7832 0.9564 -1.5155 49232TIP3 H212802 10.624 1.463 0.149 -0.9003 -0.5038 -0.6179 49233TIP3 OH212803 8.623 0.273 9.366 0.3751 -0.1779 0.4164 49233TIP3 H112804 8.546 0.300 9.315 2.1315 1.2999 -1.6284 49233TIP3 H212805 8.606 0.181 9.387 -1.1481 -0.4420 -1.5974 49234TIP3 OH212806 1.206 5.565 3.852 -0.3029 0.4395 0.2242 49234TIP3 H112807 1.139 5.505 3.883 -1.8841 1.6716 -0.6367 49234TIP3 H212808 1.240 5.524 3.772 -0.8724 0.3458 0.0262 49235TIP3 OH212809 5.248 4.750 2.948 -0.0103 -0.0271 -0.4654 49235TIP3 H112810 5.176 4.812 2.956 -0.6962 -0.9972 1.3239 49235TIP3 H212811 5.306 4.769 3.022 -0.7153 -2.0536 0.6865 49236TIP3 OH212812 7.538 0.900 9.297 -0.4802 -0.2045 -0.7933 49236TIP3 H112813 7.563 0.982 9.255 1.5925 -0.9282 -1.1013 49236TIP3 H212814 7.474 0.861 9.238 -1.6331 1.2602 -0.5438 49237TIP3 OH212815 5.306 0.020 9.219 -0.4847 0.3044 0.2324 49237TIP3 H112816 5.344 12.199 9.188 2.6610 1.3481 0.9644 49237TIP3 H212817 5.212 0.008 9.209 -0.1098 -3.0780 -0.3777 49238TIP3 OH212818 0.626 10.828 1.146 0.4042 -0.0575 0.3298 49238TIP3 H112819 0.625 10.765 1.218 0.1829 -0.7981 -0.3154 49238TIP3 H212820 0.702 10.803 1.093 -0.2505 -0.3975 -0.4647 49239TIP3 OH212821 7.091 4.553 4.317 -0.4467 -0.0619 0.4471 49239TIP3 H112822 7.033 4.608 4.370 1.1902 1.1472 1.0742 49239TIP3 H212823 7.135 4.496 4.381 0.8461 0.7472 0.3169 49240TIP3 OH212824 7.507 9.172 12.123 0.1004 -0.1054 0.3803 49240TIP3 H112825 7.415 9.188 12.144 0.7480 1.7299 2.0645 49240TIP3 H212826 7.548 9.149 12.206 1.1717 -1.0581 -0.3722 49241TIP3 OH212827 2.870 3.269 9.796 -0.0550 -0.3395 -0.4027 49241TIP3 H112828 2.931 3.311 9.856 -0.8335 0.0306 0.1394 49241TIP3 H212829 2.786 3.272 9.841 -0.5011 -0.7421 -1.1894 49242TIP3 OH212830 3.832 6.835 7.031 0.2553 -0.2190 0.5537 49242TIP3 H112831 3.893 6.763 7.048 -0.7051 -0.5429 3.0437 49242TIP3 H212832 3.748 6.791 7.014 0.2843 0.2680 -0.9857 49243TIP3 OH212833 2.332 12.182 10.886 -0.9608 0.2586 0.6306 49243TIP3 H112834 2.387 12.217 10.956 -0.4988 -0.0588 0.4269 49243TIP3 H212835 2.275 12.255 10.862 -0.0353 0.8743 0.2342 49244TIP3 OH212836 0.213 12.080 11.317 0.2091 0.2373 -0.0444 49244TIP3 H112837 0.242 11.989 11.319 -2.7979 -0.8685 -1.2065 49244TIP3 H212838 0.182 12.098 11.406 -0.5038 -0.3944 -0.1542 49245TIP3 OH212839 0.200 8.781 10.879 -0.0460 -0.0000 -0.2841 49245TIP3 H112840 0.145 8.854 10.850 -0.2744 0.2459 0.7407 49245TIP3 H212841 0.159 8.703 10.839 0.0641 0.3864 -1.1854 49246TIP3 OH212842 8.614 2.404 11.051 0.9983 -0.2757 0.7131 49246TIP3 H112843 8.620 2.495 11.022 -1.2773 0.1571 1.3687 49246TIP3 H212844 8.591 2.355 10.971 0.1900 0.0637 0.7286 49247TIP3 OH212845 1.434 8.766 10.601 -0.2012 0.0706 -0.2856 49247TIP3 H112846 1.368 8.744 10.667 -1.0089 1.1304 -0.7067 49247TIP3 H212847 1.414 8.856 10.576 1.3719 0.3990 -0.4927 49248TIP3 OH212848 10.635 9.886 3.290 0.3913 0.8764 0.4752 49248TIP3 H112849 10.675 9.925 3.367 3.1292 -2.0310 0.7394 49248TIP3 H212850 10.701 9.825 3.256 -1.6045 0.2224 -2.7717 49249TIP3 OH212851 1.811 2.709 9.269 0.0592 -0.0941 -0.0620 49249TIP3 H112852 1.742 2.650 9.298 -0.4395 1.1200 1.3209 49249TIP3 H212853 1.770 2.759 9.198 -0.8104 1.1787 1.2776 49250TIP3 OH212854 3.757 11.565 1.346 -0.0534 -0.0515 -0.9231 49250TIP3 H112855 3.795 11.569 1.258 0.9896 0.9231 -0.4490 49250TIP3 H212856 3.789 11.482 1.382 -0.4452 -0.4312 -1.4342 49251TIP3 OH212857 4.388 4.191 1.203 0.2283 0.4068 0.0886 49251TIP3 H112858 4.331 4.197 1.279 -0.0838 0.0540 -0.1172 49251TIP3 H212859 4.477 4.186 1.239 0.0272 -0.6330 0.4564 49252TIP3 OH212860 8.217 10.114 0.595 -0.0129 -0.2714 0.0262 49252TIP3 H112861 8.172 10.089 0.676 0.8640 -0.4554 0.4736 49252TIP3 H212862 8.307 10.130 0.622 0.0300 0.8090 -0.7258 49253TIP3 OH212863 2.911 4.150 11.656 -0.1238 0.4111 0.4029 49253TIP3 H112864 2.987 4.202 11.630 0.0369 -0.4858 -1.0672 49253TIP3 H212865 2.939 4.106 11.736 1.1527 -0.3362 -0.4064 49254TIP3 OH212866 8.162 3.188 0.820 -0.4613 -0.0907 0.9801 49254TIP3 H112867 8.162 3.284 0.821 0.8575 0.0265 4.7099 49254TIP3 H212868 8.239 3.164 0.768 -0.7813 0.8379 0.0455 49255TIP3 OH212869 8.977 1.674 4.587 -0.0767 -0.0164 0.0749 49255TIP3 H112870 8.895 1.671 4.636 -1.9203 1.0717 -2.6991 49255TIP3 H212871 9.015 1.587 4.600 -3.1187 -1.6244 -0.7796 49256TIP3 OH212872 6.370 11.540 13.559 0.5834 -0.3077 -0.2300 49256TIP3 H112873 6.386 11.610 13.496 1.4152 -0.0250 0.2737 49256TIP3 H212874 6.360 11.461 13.506 0.2702 0.0889 -0.7663 49257TIP3 OH212875 10.518 9.543 13.157 0.0397 0.5711 -0.0240 49257TIP3 H112876 10.535 9.462 13.206 -0.3638 0.5880 0.1468 49257TIP3 H212877 10.600 9.560 13.111 -0.0791 -0.2947 -0.5770 49258TIP3 OH212878 5.694 3.145 10.931 0.2115 -0.9091 0.7700 49258TIP3 H112879 5.625 3.101 10.883 1.7868 -2.0347 -0.5692 49258TIP3 H212880 5.745 3.191 10.864 -0.1584 1.2693 1.9044 49259TIP3 OH212881 2.180 9.911 4.363 0.0688 0.3412 0.3513 49259TIP3 H112882 2.106 9.962 4.331 -0.9271 -1.4357 -0.3859 49259TIP3 H212883 2.145 9.862 4.438 0.4531 -0.5366 -0.0164 49260TIP3 OH212884 8.821 8.458 3.419 0.2572 -0.1728 0.8725 49260TIP3 H112885 8.831 8.448 3.514 -0.5229 1.0212 1.1044 49260TIP3 H212886 8.788 8.373 3.390 -0.2577 -0.3096 1.8004 49261TIP3 OH212887 8.603 1.336 1.198 0.0648 -0.3693 -0.2937 49261TIP3 H112888 8.682 1.349 1.250 0.4134 0.1035 -0.9253 49261TIP3 H212889 8.532 1.334 1.261 0.6892 -2.0713 0.4209 49262TIP3 OH212890 4.461 5.492 10.816 -0.4752 -0.3735 0.0988 49262TIP3 H112891 4.423 5.556 10.757 -0.2546 0.1319 0.5028 49262TIP3 H212892 4.423 5.408 10.789 -1.3363 0.0256 0.0535 49263TIP3 OH212893 8.150 2.642 14.096 0.0956 -0.7104 0.1204 49263TIP3 H112894 8.245 2.633 14.093 0.2230 0.3934 0.5668 49263TIP3 H212895 8.129 2.645 14.189 -0.2497 0.2826 0.0178 49264TIP3 OH212896 0.053 2.768 4.335 0.3669 -0.0742 0.2431 49264TIP3 H112897 12.248 2.782 4.267 -1.8380 -0.3848 2.2162 49264TIP3 H212898 0.005 2.770 4.417 2.8042 -0.5225 1.8010 49265TIP3 OH212899 10.353 8.356 3.844 0.2379 -0.6609 0.8193 49265TIP3 H112900 10.379 8.445 3.818 1.4177 -0.6586 1.8951 49265TIP3 H212901 10.290 8.329 3.778 1.5596 0.1087 -0.8215 49266TIP3 OH212902 1.842 0.399 11.740 -0.0461 0.4846 -0.1434 49266TIP3 H112903 1.792 0.435 11.813 0.0611 -0.5589 0.4726 49266TIP3 H212904 1.857 0.473 11.682 -1.2457 1.0707 0.2605 49267TIP3 OH212905 5.706 0.437 10.485 0.0922 -0.0320 0.4833 49267TIP3 H112906 5.766 0.364 10.472 0.5600 -0.0711 2.4565 49267TIP3 H212907 5.693 0.474 10.398 0.7847 -1.7271 -0.3775 49268TIP3 OH212908 7.481 10.645 11.403 -0.1838 0.2542 -0.4772 49268TIP3 H112909 7.480 10.736 11.374 2.5073 0.7686 0.6672 49268TIP3 H212910 7.510 10.596 11.326 -0.5811 0.5305 -0.8027 49269TIP3 OH212911 11.900 9.584 2.875 -0.1340 -0.0741 -0.4135 49269TIP3 H112912 11.819 9.574 2.825 0.3309 0.4852 -1.3114 49269TIP3 H212913 11.949 9.651 2.828 0.1633 0.7648 1.0280 49270TIP3 OH212914 7.837 1.653 0.203 0.0726 -0.2819 0.2215 49270TIP3 H112915 7.812 1.672 0.113 0.1228 0.9966 0.4630 49270TIP3 H212916 7.853 1.739 0.242 1.7678 -0.8810 0.9533 49271TIP3 OH212917 3.120 8.184 2.721 -0.2435 0.3034 -0.7785 49271TIP3 H112918 3.142 8.163 2.630 1.7663 0.8287 -0.4549 49271TIP3 H212919 3.187 8.247 2.748 0.1961 -1.0728 1.5847 49272TIP3 OH212920 2.542 8.484 12.082 -0.1185 -0.0329 0.5045 49272TIP3 H112921 2.614 8.463 12.141 0.7363 2.6739 0.5586 49272TIP3 H212922 2.500 8.561 12.122 -0.4702 0.9241 -1.5938 49273TIP3 OH212923 0.540 5.993 13.154 -0.2877 -0.7243 0.2902 49273TIP3 H112924 0.613 5.939 13.122 0.2116 -1.0769 1.9626 49273TIP3 H212925 0.567 6.083 13.133 -1.0939 -1.0086 -2.4496 49274TIP3 OH212926 8.759 0.387 13.298 -0.4693 0.0089 -0.3796 49274TIP3 H112927 8.828 0.421 13.241 -0.0374 0.3838 0.3468 49274TIP3 H212928 8.684 0.445 13.282 -0.2646 0.2778 -0.3641 49275TIP3 OH212929 5.684 0.236 11.309 -0.3752 -0.1770 -0.1379 49275TIP3 H112930 5.594 0.241 11.339 -0.5478 0.7376 -0.7741 49275TIP3 H212931 5.720 0.159 11.353 -1.5509 -0.7333 -0.1270 49276TIP3 OH212932 3.412 3.258 10.004 0.0457 -0.3197 0.6239 49276TIP3 H112933 3.465 3.333 9.977 -1.2733 0.6913 0.7606 49276TIP3 H212934 3.463 3.217 10.074 2.7211 -1.9800 -2.0260 49277TIP3 OH212935 7.607 4.130 12.247 -1.0287 -0.2906 -0.6636 49277TIP3 H112936 7.636 4.210 12.202 0.6112 0.6707 1.8420 49277TIP3 H212937 7.684 4.073 12.245 -2.2051 -1.9395 -2.4847 49278TIP3 OH212938 7.945 6.775 12.122 -0.7664 0.6397 -1.3690 49278TIP3 H112939 7.884 6.811 12.058 0.5942 1.3220 -2.3356 49278TIP3 H212940 8.026 6.761 12.073 0.5612 1.8510 0.3163 49279TIP3 OH212941 9.474 3.092 12.357 0.3204 0.3238 -0.0564 49279TIP3 H112942 9.518 3.051 12.281 0.7220 -0.6988 0.6981 49279TIP3 H212943 9.423 3.163 12.319 0.8587 0.1136 -1.2436 49280TIP3 OH212944 7.443 4.026 2.910 -0.0879 0.3324 0.5532 49280TIP3 H112945 7.488 3.955 2.957 0.3685 -2.5593 -3.7109 49280TIP3 H212946 7.513 4.085 2.883 0.0263 0.3543 0.8880 49281TIP3 OH212947 9.213 9.598 2.554 -0.0106 0.3685 0.2060 49281TIP3 H112948 9.189 9.505 2.554 1.0639 0.0763 -0.8198 49281TIP3 H212949 9.139 9.641 2.512 0.7425 -0.4109 -2.0489 49282TIP3 OH212950 6.467 0.614 3.654 -0.4916 0.3864 -0.5374 49282TIP3 H112951 6.481 0.532 3.607 -1.3976 -0.3988 0.5138 49282TIP3 H212952 6.372 0.621 3.662 -0.4186 1.4476 -0.4392 49283TIP3 OH212953 9.610 5.237 2.125 0.0636 0.0889 -0.2951 49283TIP3 H112954 9.534 5.187 2.155 -0.1853 -0.9161 -2.3893 49283TIP3 H212955 9.573 5.313 2.081 0.2883 0.0615 -0.5378 49284TIP3 OH212956 7.933 9.576 11.355 0.0716 0.4875 -0.2028 49284TIP3 H112957 7.895 9.622 11.430 -0.7990 1.6065 -1.2708 49284TIP3 H212958 7.911 9.484 11.369 0.0668 0.6577 0.9831 49285TIP3 OH212959 9.979 9.781 4.933 -0.4236 0.7570 0.4155 49285TIP3 H112960 9.904 9.792 4.992 -2.3414 1.2860 -1.9624 49285TIP3 H212961 9.956 9.832 4.856 1.4217 -0.8546 -1.3103 49286TIP3 OH212962 7.315 7.519 12.785 -0.5829 -0.1918 -0.0321 49286TIP3 H112963 7.357 7.480 12.708 0.6604 0.7774 0.1211 49286TIP3 H212964 7.384 7.571 12.826 -2.5668 3.7244 -1.2424 49287TIP3 OH212965 5.079 9.820 8.592 0.1168 0.2745 -0.4152 49287TIP3 H112966 5.094 9.897 8.538 1.7610 -0.2454 -0.7415 49287TIP3 H212967 5.123 9.749 8.546 -3.1447 -1.4100 -1.2626 49288TIP3 OH212968 3.665 7.049 1.642 -0.2222 -0.1326 -0.1910 49288TIP3 H112969 3.653 6.967 1.596 -2.1477 0.4556 -0.8376 49288TIP3 H212970 3.684 7.024 1.733 3.1597 -1.2895 -1.0882 49289TIP3 OH212971 8.479 11.466 3.057 -0.2519 0.5502 -0.5289 49289TIP3 H112972 8.498 11.480 3.150 0.3120 0.9638 -0.7036 49289TIP3 H212973 8.387 11.493 3.047 -0.2079 0.8477 -0.1606 49290TIP3 OH212974 1.339 0.547 1.233 -0.4850 0.1309 0.0711 49290TIP3 H112975 1.346 0.607 1.159 0.6674 1.9465 1.5348 49290TIP3 H212976 1.408 0.482 1.219 -0.6928 0.0779 -0.7455 49291TIP3 OH212977 7.857 11.329 0.806 0.0036 0.7664 -0.0617 49291TIP3 H112978 7.903 11.372 0.734 -0.6466 -1.5321 -1.9925 49291TIP3 H212979 7.912 11.255 0.829 -1.3864 -0.5022 -0.6170 49292TIP3 OH212980 6.068 11.022 9.158 -0.8965 -0.5393 0.2662 49292TIP3 H112981 5.978 11.020 9.188 -0.3695 -2.6464 1.9518 49292TIP3 H212982 6.090 10.931 9.138 0.1095 0.2175 -2.7101 49293TIP3 OH212983 10.660 12.183 3.314 -0.2977 0.2097 0.3046 49293TIP3 H112984 10.729 12.170 3.380 -1.0015 -1.0597 0.8374 49293TIP3 H212985 10.704 12.224 3.240 0.6310 1.1622 1.3515 49294TIP3 OH212986 1.972 10.856 9.209 -0.6633 0.1453 -0.0858 49294TIP3 H112987 1.986 10.820 9.122 1.5081 0.0088 0.2551 49294TIP3 H212988 1.987 10.950 9.199 -0.5245 0.1452 0.0954 49295TIP3 OH212989 6.098 7.041 13.387 -0.2983 0.0969 0.4045 49295TIP3 H112990 6.007 7.014 13.377 -0.2921 -0.6440 2.0043 49295TIP3 H212991 6.100 7.132 13.357 -1.5157 0.0571 0.1833 49296TIP3 OH212992 8.876 10.692 12.406 -0.1805 -0.2308 0.1701 49296TIP3 H112993 8.970 10.708 12.420 0.3457 -1.5702 -1.4063 49296TIP3 H212994 8.866 10.598 12.421 -0.9109 -0.4052 -1.2170 49297TIP3 OH212995 5.152 3.105 1.855 0.4026 0.0934 -0.7715 49297TIP3 H112996 5.137 3.091 1.762 0.3233 -0.4835 -0.6795 49297TIP3 H212997 5.236 3.062 1.873 1.2188 1.5888 -0.8889 49298TIP3 OH212998 1.080 9.849 4.278 0.2709 0.3565 -0.1318 49298TIP3 H112999 0.999 9.801 4.262 2.4212 -3.8395 0.0893 49298TIP3 H213000 1.105 9.882 4.191 -0.6408 -0.1257 -0.5971 49299TIP3 OH213001 0.936 5.804 1.359 0.3643 -0.6831 0.1224 49299TIP3 H113002 0.997 5.855 1.305 -0.1977 -0.1746 -0.0358 49299TIP3 H213003 0.986 5.785 1.439 1.3278 -1.7428 -0.6878 49300TIP3 OH213004 5.229 0.336 4.478 0.1189 0.0148 -0.1196 49300TIP3 H113005 5.214 0.360 4.569 -1.0226 0.6256 -0.4583 49300TIP3 H213006 5.263 0.246 4.482 -1.6507 -0.6564 0.8129 49301TIP3 OH213007 1.402 7.494 4.942 0.8817 -0.3535 0.2090 49301TIP3 H113008 1.367 7.582 4.953 2.2374 0.3206 -0.7303 49301TIP3 H213009 1.365 7.445 5.016 0.7594 1.1931 1.2186 49302TIP3 OH213010 11.550 7.239 12.180 0.4113 -0.1648 -0.3162 49302TIP3 H113011 11.606 7.212 12.107 -0.1138 1.1256 -1.2378 49302TIP3 H213012 11.587 7.323 12.208 0.2030 -0.3281 0.4703 49303TIP3 OH213013 8.381 2.589 0.150 -0.5502 0.1462 -0.3798 49303TIP3 H113014 8.286 2.594 0.146 -0.6063 -0.4829 0.0504 49303TIP3 H213015 8.411 2.628 0.068 -1.1731 0.3470 -0.5165 49304TIP3 OH213016 11.763 2.611 10.118 0.1687 0.2514 1.0779 49304TIP3 H113017 11.739 2.535 10.066 1.2995 0.3062 0.4414 49304TIP3 H213018 11.689 2.624 10.178 -0.3273 -0.9326 0.7455 49305TIP3 OH213019 1.299 2.223 10.431 -0.0277 0.5558 0.3743 49305TIP3 H113020 1.353 2.266 10.366 2.3501 0.9335 2.4511 49305TIP3 H213021 1.268 2.294 10.487 -0.0754 0.0325 1.0284 49306TIP3 OH213022 3.390 7.381 5.120 -0.0432 0.4953 0.3855 49306TIP3 H113023 3.436 7.350 5.042 0.5615 -0.3883 1.0648 49306TIP3 H213024 3.360 7.301 5.163 -4.8269 1.0011 -1.4435 49307TIP3 OH213025 5.969 9.236 11.688 0.8167 0.1936 0.4827 49307TIP3 H113026 6.050 9.258 11.643 -0.0069 -0.4064 -1.4115 49307TIP3 H213027 5.934 9.320 11.717 1.3717 0.6056 -0.0200 49308TIP3 OH213028 0.780 2.372 12.087 0.5691 -0.2751 0.5541 49308TIP3 H113029 0.828 2.419 12.020 0.6448 -1.0636 0.0413 49308TIP3 H213030 0.702 2.424 12.102 1.6214 1.0911 1.4888 49309TIP3 OH213031 1.567 4.007 5.564 0.4056 -0.4565 0.2273 49309TIP3 H113032 1.504 4.079 5.563 1.4697 0.5994 2.5282 49309TIP3 H213033 1.514 3.930 5.587 -0.5485 -0.2443 -1.1153 49310TIP3 OH213034 3.451 6.381 9.472 -0.0713 0.0164 0.3886 49310TIP3 H113035 3.367 6.360 9.513 0.6059 -1.6502 1.0251 49310TIP3 H213036 3.439 6.359 9.380 -0.6843 0.9506 0.2270 49311TIP3 OH213037 8.856 10.400 2.708 -0.4916 -0.0712 -0.1066 49311TIP3 H113038 8.800 10.327 2.734 1.9165 -2.1230 -0.3041 49311TIP3 H213039 8.829 10.421 2.618 -1.1489 -0.7646 -0.0808 49312TIP3 OH213040 6.081 8.921 1.223 0.2400 -0.5185 -0.2268 49312TIP3 H113041 6.037 8.859 1.165 0.6344 -1.2439 0.2296 49312TIP3 H213042 6.027 8.923 1.302 -1.7157 2.3877 -1.4899 49313TIP3 OH213043 1.401 3.891 11.895 0.1735 1.2032 -0.6523 49313TIP3 H113044 1.440 3.837 11.826 -2.1535 -0.5680 -0.7199 49313TIP3 H213045 1.469 3.897 11.962 1.0581 -0.5716 -1.3044 49314TIP3 OH213046 4.331 6.578 13.104 0.3672 0.2678 -0.3959 49314TIP3 H113047 4.260 6.523 13.071 1.6444 -2.5446 1.1928 49314TIP3 H213048 4.370 6.617 13.026 -1.9927 0.7440 -1.4036 49315TIP3 OH213049 4.425 9.370 9.293 0.0986 -0.7151 0.3406 49315TIP3 H113050 4.364 9.303 9.325 -0.0176 -1.2864 -0.9950 49315TIP3 H213051 4.470 9.328 9.220 3.1214 -0.7816 2.0926 49316TIP3 OH213052 3.824 7.442 9.951 0.7223 0.4423 -0.2219 49316TIP3 H113053 3.818 7.404 9.864 0.3234 1.0578 -0.4705 49316TIP3 H213054 3.860 7.530 9.936 1.8231 0.1184 0.3566 49317TIP3 OH213055 3.689 7.174 0.342 0.3894 -0.1104 -0.2089 49317TIP3 H113056 3.649 7.256 0.373 -0.2620 -0.6348 0.3541 49317TIP3 H213057 3.614 7.119 0.319 0.8396 -0.0254 -2.0067 49318TIP3 OH213058 8.387 2.994 2.300 -0.7201 -0.2279 -0.0437 49318TIP3 H113059 8.297 2.962 2.303 -1.1888 1.0978 1.6137 49318TIP3 H213060 8.435 2.934 2.357 -1.1541 0.6382 1.2895 49319TIP3 OH213061 0.297 4.423 2.978 -0.3460 0.1020 -0.7752 49319TIP3 H113062 0.222 4.425 2.920 -0.6713 0.1736 -0.3572 49319TIP3 H213063 0.273 4.481 3.051 -0.0703 -0.2311 -0.4157 49320TIP3 OH213064 7.515 2.838 10.716 -0.0295 -0.5640 -0.0588 49320TIP3 H113065 7.508 2.801 10.628 -0.3478 -0.6399 -0.0014 49320TIP3 H213066 7.438 2.895 10.724 -0.0887 -0.6854 0.2307 49321TIP3 OH213067 2.868 2.645 12.063 0.4246 -0.4131 -0.6355 49321TIP3 H113068 2.961 2.632 12.079 0.2684 -0.1981 0.5626 49321TIP3 H213069 2.847 2.727 12.107 -0.0895 0.1645 -1.9268 49322TIP3 OH213070 10.970 0.741 1.411 -0.2973 0.4716 -0.4365 49322TIP3 H113071 11.035 0.807 1.436 -0.5485 -0.0876 1.9510 49322TIP3 H213072 10.971 0.742 1.315 2.0257 1.6367 -0.4865 49323TIP3 OH213073 6.133 5.919 9.042 0.5930 0.0574 -0.1627 49323TIP3 H113074 6.127 5.826 9.022 1.0542 0.4254 -2.3220 49323TIP3 H213075 6.044 5.945 9.067 0.5192 -0.9816 0.7064 49324TIP3 OH213076 2.238 7.487 10.601 0.3518 0.0519 -0.3688 49324TIP3 H113077 2.179 7.509 10.529 -0.2487 -0.1856 0.0425 49324TIP3 H213078 2.202 7.406 10.637 0.8744 -0.0403 -0.0542 49325TIP3 OH213079 5.578 5.813 9.595 -0.2621 0.3157 0.3361 49325TIP3 H113080 5.661 5.777 9.563 0.9948 2.2939 1.1248 49325TIP3 H213081 5.573 5.785 9.686 -1.4413 -1.3400 -0.1973 49326TIP3 OH213082 9.233 8.131 10.862 0.7158 -0.0358 -0.2044 49326TIP3 H113083 9.189 8.216 10.856 0.2356 -0.2393 0.3660 49326TIP3 H213084 9.188 8.076 10.798 -0.7149 -0.5999 1.2123 49327TIP3 OH213085 8.854 8.647 2.265 0.3649 -0.3429 -0.2117 49327TIP3 H113086 8.792 8.601 2.209 -0.1126 0.7576 -0.6033 49327TIP3 H213087 8.904 8.703 2.205 -0.9945 1.8109 0.5396 49328TIP3 OH213088 9.042 12.173 0.813 0.2206 -0.1342 -0.2516 49328TIP3 H113089 9.134 12.172 0.787 -0.1061 2.2688 -1.8573 49328TIP3 H213090 9.028 12.260 0.850 -0.6558 -1.6506 3.4066 49329TIP3 OH213091 6.971 1.800 4.891 0.2280 -0.4501 0.0652 49329TIP3 H113092 6.905 1.771 4.954 -1.0167 0.9643 -0.5146 49329TIP3 H213093 7.008 1.879 4.930 0.5532 -0.4271 -0.2808 49330TIP3 OH213094 6.227 6.142 1.092 -0.0588 -0.6697 0.3882 49330TIP3 H113095 6.321 6.145 1.110 0.2284 -0.3279 -1.0231 49330TIP3 H213096 6.221 6.120 0.999 -1.2566 2.0024 -0.2763 49331TIP3 OH213097 4.271 2.433 12.248 -0.5006 0.1528 0.2319 49331TIP3 H113098 4.219 2.381 12.309 0.9166 1.9600 3.1838 49331TIP3 H213099 4.305 2.370 12.185 1.1456 -2.6376 3.5746 49332TIP3 OH213100 7.128 3.107 2.451 0.4797 -0.0883 0.1581 49332TIP3 H113101 7.042 3.110 2.494 0.1630 -0.3480 -0.4465 49332TIP3 H213102 7.118 3.164 2.374 0.3847 -1.2716 -0.7308 49333TIP3 OH213103 6.516 10.293 1.039 -0.3465 -0.2118 -0.6621 49333TIP3 H113104 6.496 10.292 1.132 -1.5650 -3.2658 -0.8522 49333TIP3 H213105 6.593 10.238 1.029 -0.5059 -0.3061 -1.5073 49334TIP3 OH213106 4.038 11.171 13.661 0.0720 0.2316 0.2578 49334TIP3 H113107 3.963 11.141 13.608 -1.0704 0.8654 1.4572 49334TIP3 H213108 4.049 11.262 13.636 1.8078 -0.3748 -1.4088 49335TIP3 OH213109 1.205 11.271 5.390 -0.6303 0.0237 -0.3587 49335TIP3 H113110 1.279 11.212 5.405 -0.0063 0.7401 -0.5547 49335TIP3 H213111 1.190 11.312 5.475 -0.9468 -0.2724 -0.2674 49336TIP3 OH213112 10.977 3.515 2.686 -0.3723 -0.2448 -0.3009 49336TIP3 H113113 10.917 3.577 2.645 0.9846 1.0211 -0.4756 49336TIP3 H213114 11.064 3.552 2.670 0.6496 -2.9329 -1.6847 49337TIP3 OH213115 3.946 6.373 5.532 0.4325 0.1279 -0.3676 49337TIP3 H113116 3.938 6.416 5.617 0.4865 -1.3866 0.4402 49337TIP3 H213117 3.862 6.388 5.489 0.6343 1.4546 -0.3464 49338TIP3 OH213118 4.434 7.196 14.071 0.3230 -0.0543 -0.5612 49338TIP3 H113119 4.440 7.134 13.998 -0.6509 -1.6531 0.6480 49338TIP3 H213120 4.342 7.222 14.073 0.4440 0.3669 -0.2046 49339TIP3 OH213121 6.142 3.809 11.333 0.5405 -0.2486 0.3120 49339TIP3 H113122 6.193 3.890 11.339 -0.1316 0.1664 0.5318 49339TIP3 H213123 6.051 3.836 11.347 0.4011 -1.1747 1.3510 49340TIP3 OH213124 10.403 4.850 1.421 0.0377 -0.1012 -0.2956 49340TIP3 H113125 10.320 4.872 1.464 -0.2658 -1.3377 -0.2268 49340TIP3 H213126 10.467 4.907 1.464 -0.4551 -0.4697 0.9898 49341TIP3 OH213127 7.297 8.802 0.860 0.1041 0.9006 -0.2761 49341TIP3 H113128 7.327 8.717 0.893 -0.6552 -0.3723 -2.6475 49341TIP3 H213129 7.208 8.811 0.893 0.2719 0.9098 0.1843 49342TIP3 OH213130 5.486 6.477 0.916 -0.1942 0.0417 -0.3708 49342TIP3 H113131 5.541 6.553 0.895 0.8283 -0.4226 0.5551 49342TIP3 H213132 5.411 6.514 0.963 -1.5312 0.8671 -2.9516 49343TIP3 OH213133 2.650 0.160 9.196 0.3532 0.2121 0.0831 49343TIP3 H113134 2.630 0.143 9.288 1.4384 1.2903 0.5470 49343TIP3 H213135 2.744 0.145 9.189 0.5538 1.6035 -0.4859 49344TIP3 OH213136 5.210 2.473 12.194 -0.6048 0.0663 0.0363 49344TIP3 H113137 5.239 2.385 12.217 -0.0224 0.6524 1.6468 49344TIP3 H213138 5.147 2.496 12.262 -3.1051 -0.2190 -2.0206 49345TIP3 OH213139 3.955 11.692 1.566 -1.0998 0.4723 0.1660 49345TIP3 H113140 3.946 11.784 1.540 -1.9628 -0.0872 -1.7056 49345TIP3 H213141 3.953 11.644 1.483 0.4422 -1.1754 1.0277 49346TIP3 OH213142 0.768 5.645 11.375 0.2842 0.0099 -0.0688 49346TIP3 H113143 0.736 5.634 11.464 0.0158 0.0519 -0.1599 49346TIP3 H213144 0.755 5.560 11.333 0.0103 0.1125 -0.1949 49347TIP3 OH213145 2.284 1.823 0.830 -0.8044 -0.0292 -0.7299 49347TIP3 H113146 2.372 1.847 0.860 -1.0356 0.4176 -0.3948 49347TIP3 H213147 2.247 1.773 0.902 -1.4491 1.2471 -0.1414 49348TIP3 OH213148 7.864 1.628 2.323 0.0191 0.0897 0.8407 49348TIP3 H113149 7.817 1.583 2.393 -0.5434 0.9632 1.0417 49348TIP3 H213150 7.813 1.612 2.244 -0.2360 0.4548 0.9306 49349TIP3 OH213151 9.515 3.211 13.609 0.5439 -0.4297 0.0809 49349TIP3 H113152 9.592 3.163 13.639 -0.1573 -1.6939 -0.0594 49349TIP3 H213153 9.549 3.295 13.578 1.7464 -0.6241 0.8081 49350TIP3 OH213154 8.620 8.708 0.713 -0.6132 0.2787 -0.5152 49350TIP3 H113155 8.528 8.722 0.738 -0.7643 2.0078 -1.8153 49350TIP3 H213156 8.663 8.791 0.734 0.3626 -0.0462 -1.1633 49351TIP3 OH213157 2.807 1.807 9.152 -0.3962 0.5241 -0.1218 49351TIP3 H113158 2.871 1.735 9.150 -0.2602 0.6465 -0.2867 49351TIP3 H213159 2.784 1.816 9.244 0.0642 0.6863 -0.0196 49352TIP3 OH213160 8.993 6.401 1.440 -0.3934 -0.6001 0.0470 49352TIP3 H113161 8.930 6.339 1.402 -0.5400 -1.8777 2.2344 49352TIP3 H213162 8.949 6.486 1.432 -1.6469 -1.2251 -0.0832 49353TIP3 OH213163 12.196 6.114 5.091 -0.0056 -0.1017 0.1917 49353TIP3 H113164 0.020 6.099 5.131 -0.1239 -1.4871 -0.0026 49353TIP3 H213165 12.172 6.203 5.115 0.4785 -0.4674 2.1413 49354TIP3 OH213166 7.363 10.853 5.755 0.1867 -0.0077 -0.4220 49354TIP3 H113167 7.435 10.794 5.733 0.0357 0.1085 -1.2420 49354TIP3 H213168 7.301 10.798 5.803 0.5310 -0.2592 -0.2633 49355TIP3 OH213169 5.750 8.584 5.143 -0.0376 -0.4244 0.4373 49355TIP3 H113170 5.694 8.508 5.159 -1.4355 0.7227 1.1862 49355TIP3 H213171 5.830 8.565 5.191 -0.4235 -1.3552 0.7423 49356TIP3 OH213172 4.644 9.806 13.874 -0.3247 0.2859 0.3989 49356TIP3 H113173 4.590 9.840 13.945 -0.9210 -1.1912 0.6912 49356TIP3 H213174 4.581 9.780 13.806 0.1609 0.5730 -0.1735 49357TIP3 OH213175 9.216 10.708 9.469 0.1862 0.1536 -0.0674 49357TIP3 H113176 9.301 10.742 9.440 0.0817 -0.3973 -1.0736 49357TIP3 H213177 9.156 10.729 9.397 -0.1505 -0.9829 -0.1476 49358TIP3 OH213178 1.745 8.794 9.895 -0.3024 -0.0566 0.0626 49358TIP3 H113179 1.744 8.802 9.800 1.5365 -0.7959 -0.0608 49358TIP3 H213180 1.698 8.712 9.912 1.0761 -0.9877 -0.4021 49359TIP3 OH213181 3.820 1.192 13.903 -0.7498 0.5345 0.1420 49359TIP3 H113182 3.860 1.263 13.954 2.3980 -0.0754 -1.2214 49359TIP3 H213183 3.726 1.201 13.920 -0.1686 2.1811 3.5900 49360TIP3 OH213184 5.620 7.424 0.242 -0.1102 -0.6252 0.0720 49360TIP3 H113185 5.668 7.358 0.192 2.5305 1.2311 -0.0557 49360TIP3 H213186 5.688 7.472 0.290 -1.8605 2.0263 0.1216 49361TIP3 OH213187 11.154 8.465 11.126 0.5542 -0.7529 0.3194 49361TIP3 H113188 11.129 8.458 11.034 2.4664 -1.1015 -0.2220 49361TIP3 H213189 11.160 8.559 11.142 1.7648 -0.6825 -0.4027 49362TIP3 OH213190 4.935 11.576 10.080 0.9736 -0.6104 -0.2586 49362TIP3 H113191 4.894 11.500 10.039 0.0927 -0.4650 0.3369 49362TIP3 H213192 4.864 11.619 10.127 0.7372 2.2634 -2.9154 49363TIP3 OH213193 3.680 9.676 10.900 0.9569 -0.4566 0.9753 49363TIP3 H113194 3.676 9.590 10.942 -0.0703 0.1005 2.0966 49363TIP3 H213195 3.773 9.693 10.887 1.1585 -1.8054 0.5776 49364TIP3 OH213196 6.091 10.268 13.950 -0.3311 0.7439 -0.2857 49364TIP3 H113197 6.023 10.324 13.986 0.5406 1.5528 0.1516 49364TIP3 H213198 6.172 10.301 13.989 0.6228 1.3911 -2.6640 49365TIP3 OH213199 5.229 4.559 2.502 0.0730 0.2839 -0.1053 49365TIP3 H113200 5.322 4.564 2.523 0.1808 -2.7646 0.6385 49365TIP3 H213201 5.184 4.578 2.585 0.2074 -1.9838 0.5409 49366TIP3 OH213202 4.122 6.224 10.791 0.0610 0.2579 -0.2290 49366TIP3 H113203 4.162 6.166 10.857 -0.3190 0.3483 0.0828 49366TIP3 H213204 4.036 6.185 10.774 0.4079 -0.1365 -1.1607 49367TIP3 OH213205 6.188 8.444 11.570 0.1900 -0.1964 0.1950 49367TIP3 H113206 6.139 8.523 11.593 0.5055 0.0985 -0.1365 49367TIP3 H213207 6.245 8.471 11.499 2.4931 0.0614 2.0207 49368TIP3 OH213208 5.411 4.058 13.358 0.5459 -0.1320 0.4374 49368TIP3 H113209 5.464 3.995 13.309 -0.0346 -0.5968 0.3920 49368TIP3 H213210 5.435 4.143 13.322 -0.1093 -0.4819 -0.9015 49369TIP3 OH213211 1.777 0.238 13.601 -0.0631 -0.0659 -0.1783 49369TIP3 H113212 1.780 0.322 13.556 -1.6707 -0.1853 -0.5474 49369TIP3 H213213 1.729 0.180 13.542 1.9738 -1.6128 -0.4575 49370TIP3 OH213214 8.771 12.071 9.823 0.1894 0.2354 0.5632 49370TIP3 H113215 8.695 12.014 9.833 0.7142 -0.6221 -0.1936 49370TIP3 H213216 8.838 12.015 9.783 0.4461 1.5853 -1.0230 49371TIP3 OH213217 0.673 1.483 5.090 -0.0267 0.6307 -0.0919 49371TIP3 H113218 0.677 1.388 5.075 -1.7124 0.7320 -1.5700 49371TIP3 H213219 0.579 1.500 5.104 -0.1865 2.4301 -2.7519 49372TIP3 OH213220 7.915 6.001 13.662 -0.3855 -0.0323 0.5112 49372TIP3 H113221 7.846 6.053 13.621 -0.1881 1.6427 2.1341 49372TIP3 H213222 7.986 5.999 13.598 -0.4894 1.5506 0.3154 49373TIP3 OH213223 0.191 4.737 13.542 0.2311 -0.4419 -0.2759 49373TIP3 H113224 0.262 4.736 13.606 1.1338 0.3638 -1.2327 49373TIP3 H213225 0.226 4.691 13.466 -0.4012 -0.3597 -0.6239 49374TIP3 OH213226 10.361 5.279 0.971 -0.3629 0.3985 0.1951 49374TIP3 H113227 10.271 5.263 0.946 -0.3380 -2.5588 1.6089 49374TIP3 H213228 10.355 5.333 1.050 -0.9362 -0.3864 0.6944 49375TIP3 OH213229 8.049 11.696 5.632 0.1087 -0.2715 0.7023 49375TIP3 H113230 8.049 11.782 5.675 1.1514 1.2277 -2.0914 49375TIP3 H213231 7.956 11.678 5.616 -0.0688 0.8610 0.3589 49376TIP3 OH213232 12.046 5.163 10.462 0.0044 -0.0359 0.3694 49376TIP3 H113233 12.114 5.223 10.491 0.4550 -0.0791 -0.5624 49376TIP3 H213234 12.000 5.210 10.392 -1.9106 0.5905 1.9480 49377TIP3 OH213235 8.388 2.839 0.578 0.8002 -0.3859 -0.1575 49377TIP3 H113236 8.293 2.844 0.585 0.7575 0.9018 -1.2012 49377TIP3 H213237 8.420 2.921 0.616 1.5431 -1.0308 0.6609 49378TIP3 OH213238 12.230 3.410 8.945 0.3191 -0.2594 -0.4977 49378TIP3 H113239 0.052 3.374 8.973 -0.1360 -0.5671 0.4811 49378TIP3 H213240 12.242 3.505 8.950 0.5511 -0.3048 -0.1863 49379TIP3 OH213241 1.610 3.874 2.993 -0.2049 -0.1071 0.2036 49379TIP3 H113242 1.523 3.904 2.967 -1.4613 -0.9595 3.0368 49379TIP3 H213243 1.624 3.911 3.080 2.1886 -0.2275 -0.0474 49380TIP3 OH213244 0.468 4.940 11.788 -0.2344 0.1939 -0.7368 49380TIP3 H113245 0.431 4.970 11.705 -0.2719 -0.2210 -0.8718 49380TIP3 H213246 0.394 4.901 11.834 0.0768 -0.8871 -1.1224 49381TIP3 OH213247 8.478 10.227 1.607 -0.1353 -0.1920 0.2626 49381TIP3 H113248 8.553 10.197 1.556 0.0893 0.8601 -0.0606 49381TIP3 H213249 8.516 10.271 1.683 -0.4130 0.4001 0.0660 49382TIP3 OH213250 5.357 5.832 14.100 -0.0743 0.0594 0.3244 49382TIP3 H113251 5.263 5.816 14.092 0.0017 0.3024 -1.5295 49382TIP3 H213252 5.370 5.854 14.192 -2.1256 1.7960 0.2798 49383TIP3 OH213253 4.033 11.290 3.556 0.1214 0.3049 -0.0859 49383TIP3 H113254 4.092 11.214 3.565 -1.4063 -0.7145 2.5573 49383TIP3 H213255 4.085 11.364 3.587 1.0500 0.0632 -0.9900 49384TIP3 OH213256 2.782 0.930 10.030 0.6263 -0.0040 0.6039 49384TIP3 H113257 2.794 0.989 10.105 -1.7628 0.4296 0.7538 49384TIP3 H213258 2.698 0.957 9.992 0.6589 -1.7299 -0.8342 49385TIP3 OH213259 11.710 6.694 2.840 -0.0095 -0.0383 0.1051 49385TIP3 H113260 11.746 6.774 2.879 1.1006 0.5337 -1.9681 49385TIP3 H213261 11.716 6.629 2.909 1.7849 0.9478 0.9294 49386TIP3 OH213262 7.639 0.801 2.255 -0.6079 0.0244 -0.2093 49386TIP3 H113263 7.734 0.801 2.267 -0.8394 1.9017 2.7656 49386TIP3 H213264 7.626 0.836 2.167 1.4423 -1.2332 -1.0732 49387TIP3 OH213265 8.520 2.184 10.828 -0.0412 0.3557 -0.1725 49387TIP3 H113266 8.539 2.093 10.853 -0.7701 0.3810 0.5062 49387TIP3 H213267 8.606 2.222 10.810 0.4261 0.0106 1.1963 49388TIP3 OH213268 1.547 2.935 10.411 0.1852 0.0268 0.3012 49388TIP3 H113269 1.632 2.969 10.382 -0.1457 0.2857 -0.3764 49388TIP3 H213270 1.549 2.944 10.507 0.9322 -0.0053 0.2958 49389TIP3 OH213271 0.042 3.671 3.478 -0.0005 0.5209 -0.4357 49389TIP3 H113272 0.030 3.745 3.537 -1.5829 -1.3674 1.8057 49389TIP3 H213273 12.220 3.663 3.431 0.2900 0.3656 -0.9357 49390TIP3 OH213274 0.684 4.904 0.243 0.9291 -0.1490 -0.0234 49390TIP3 H113275 0.753 4.953 0.197 0.9004 0.2149 0.3078 49390TIP3 H213276 0.604 4.926 0.197 0.7825 0.8528 0.6653 49391TIP3 OH213277 6.577 11.913 2.283 -0.5695 -0.9165 -0.5730 49391TIP3 H113278 6.636 11.988 2.288 0.8469 -2.0900 1.6114 49391TIP3 H213279 6.493 11.951 2.258 0.1803 1.3775 0.1349 49392TIP3 OH213280 1.823 6.659 0.469 -0.0696 -0.2023 0.3130 49392TIP3 H113281 1.796 6.706 0.548 0.1680 0.4604 0.0140 49392TIP3 H213282 1.828 6.568 0.495 0.9495 0.1167 1.3204 49393TIP3 OH213283 7.796 10.528 12.779 -0.3303 0.2784 -0.1729 49393TIP3 H113284 7.710 10.504 12.813 -0.2174 -2.1262 -1.3601 49393TIP3 H213285 7.784 10.534 12.685 0.5857 0.9821 -0.2595 49394TIP3 OH213286 0.953 10.731 10.486 -0.1865 0.4419 -0.2907 49394TIP3 H113287 0.866 10.715 10.449 -0.2835 0.3374 -0.0239 49394TIP3 H213288 0.955 10.826 10.502 -0.1490 0.4842 -0.5496 49395TIP3 OH213289 5.936 5.463 2.187 0.1124 -0.5312 0.6224 49395TIP3 H113290 5.853 5.507 2.206 -0.0325 -1.0705 1.2836 49395TIP3 H213291 5.978 5.452 2.272 0.3613 -1.2421 0.4223 49396TIP3 OH213292 4.181 7.712 13.474 0.5650 0.0389 0.4891 49396TIP3 H113293 4.228 7.631 13.455 2.2399 1.0245 0.2310 49396TIP3 H213294 4.165 7.710 13.568 3.5044 0.8268 1.0926 49397TIP3 OH213295 7.119 4.792 9.696 0.3516 0.0984 0.2408 49397TIP3 H113296 7.142 4.761 9.784 1.7843 -1.4910 -0.6371 49397TIP3 H213297 7.203 4.803 9.651 -0.3450 1.1254 -0.8769 49398TIP3 OH213298 5.516 11.160 9.653 0.0949 -0.1312 -0.2793 49398TIP3 H113299 5.429 11.133 9.683 0.1492 -0.2609 -0.2380 49398TIP3 H213300 5.519 11.254 9.670 -1.3794 0.6338 -3.5613 49399TIP3 OH213301 0.940 5.906 3.808 -0.2209 0.2311 0.0959 49399TIP3 H113302 0.958 6.000 3.810 1.5894 -0.0296 3.8613 49399TIP3 H213303 0.865 5.895 3.865 0.0529 -0.6799 0.2901 49400TIP3 OH213304 4.718 0.604 14.086 0.4705 -0.2956 -0.1654 49400TIP3 H113305 4.706 0.535 14.152 1.0161 -0.5908 -0.3717 49400TIP3 H213306 4.656 0.673 14.112 0.6936 -0.3958 0.6742 49401TIP3 OH213307 6.177 2.445 11.241 -0.0377 -0.0248 0.2081 49401TIP3 H113308 6.103 2.505 11.242 -0.0884 -0.0776 -0.3447 49401TIP3 H213309 6.140 2.361 11.265 -0.5876 -0.5280 -2.2017 49402TIP3 OH213310 1.175 12.190 11.690 -0.3325 0.3001 -0.0407 49402TIP3 H113311 1.210 12.109 11.655 0.3452 0.5868 -0.0445 49402TIP3 H213312 1.241 12.220 11.753 -1.6415 -0.3350 1.7145 49403TIP3 OH213313 3.070 0.817 1.472 0.3214 0.0943 0.8055 49403TIP3 H113314 3.027 0.884 1.526 1.1377 0.4255 1.0641 49403TIP3 H213315 3.072 0.855 1.384 -0.2465 -0.0812 0.7159 49404TIP3 OH213316 11.502 2.199 3.309 0.4132 -0.1940 -0.1997 49404TIP3 H113317 11.581 2.226 3.356 1.1543 -1.1673 -0.8395 49404TIP3 H213318 11.488 2.109 3.336 0.0201 -0.3017 -0.7535 49405TIP3 OH213319 5.278 9.423 13.986 0.3414 -0.0661 -0.4827 49405TIP3 H113320 5.302 9.494 13.926 -0.0622 -0.0818 -0.6670 49405TIP3 H213321 5.264 9.347 13.929 1.1104 -0.3890 -0.2555 49406TIP3 OH213322 8.359 10.791 13.325 0.4377 0.3744 0.0846 49406TIP3 H113323 8.350 10.836 13.241 -2.7628 -0.6655 -0.2747 49406TIP3 H213324 8.314 10.847 13.388 0.9747 0.1492 0.6821 49407TIP3 OH213325 9.020 3.031 3.705 0.2049 -0.4743 -0.2903 49407TIP3 H113326 8.983 3.032 3.616 1.6899 -1.1138 -0.9444 49407TIP3 H213327 8.944 3.025 3.762 -0.8249 0.5686 -1.4833 49408TIP3 OH213328 1.472 8.148 10.989 0.5673 -0.0732 -1.1266 49408TIP3 H113329 1.381 8.147 10.960 0.7287 0.2380 -1.6563 49408TIP3 H213330 1.468 8.175 11.081 0.1185 -0.1860 -1.1113 49409TIP3 OH213331 5.777 9.607 5.476 -0.0033 -0.0350 0.0876 49409TIP3 H113332 5.737 9.564 5.551 1.1448 -0.9445 0.2029 49409TIP3 H213333 5.845 9.546 5.447 -0.5207 0.2163 -1.7972 49410TIP3 OH213334 7.368 3.538 12.256 0.2431 0.1549 -0.2780 49410TIP3 H113335 7.369 3.573 12.167 3.7018 0.3751 -0.2984 49410TIP3 H213336 7.337 3.448 12.246 0.0119 0.3586 -1.6176 49411TIP3 OH213337 6.192 5.078 11.809 -0.5238 0.2948 -0.1203 49411TIP3 H113338 6.112 5.026 11.809 -0.6611 0.4773 0.8883 49411TIP3 H213339 6.163 5.168 11.828 -0.2541 0.6982 -1.4878 49412TIP3 OH213340 8.210 0.607 12.118 -0.4868 -0.5473 -0.0945 49412TIP3 H113341 8.188 0.631 12.028 0.2275 -2.8854 -0.9734 49412TIP3 H213342 8.137 0.641 12.170 -1.7580 -0.5647 -1.7733 49413TIP3 OH213343 9.693 3.313 9.960 0.3383 -0.3132 0.1878 49413TIP3 H113344 9.732 3.400 9.947 -1.5456 0.2251 -2.7770 49413TIP3 H213345 9.600 3.330 9.971 -0.5076 -1.9628 -3.1974 49414TIP3 OH213346 7.413 0.033 4.046 0.5910 0.5631 0.3867 49414TIP3 H113347 7.364 0.093 3.989 0.0702 -0.5647 -0.3759 49414TIP3 H213348 7.353 0.016 4.119 0.0143 -0.3986 -0.2831 49415TIP3 OH213349 11.676 10.979 2.622 -0.6453 0.2243 -0.0437 49415TIP3 H113350 11.670 11.030 2.702 1.1337 -0.4774 0.5878 49415TIP3 H213351 11.748 11.019 2.573 -1.0990 0.0738 -0.8440 49416TIP3 OH213352 8.936 3.110 3.193 0.4102 -0.2647 -0.5949 49416TIP3 H113353 8.979 3.157 3.265 0.0628 0.1393 -0.6475 49416TIP3 H213354 8.911 3.026 3.231 0.6388 -0.2333 -0.3732 49417TIP3 OH213355 7.009 9.903 9.264 -0.1487 -0.2464 -0.0878 49417TIP3 H113356 7.062 9.886 9.185 -0.3081 -1.1418 -0.0112 49417TIP3 H213357 7.043 9.986 9.298 0.3393 -0.1603 -0.7571 49418TIP3 OH213358 6.108 0.806 5.268 -0.5487 0.3875 0.6716 49418TIP3 H113359 6.084 0.735 5.208 -0.3955 -0.1465 1.2332 49418TIP3 H213360 6.054 0.791 5.346 0.8281 -0.2399 1.5525 49419TIP3 OH213361 10.897 9.554 3.625 -0.1257 0.3191 -0.1543 49419TIP3 H113362 10.971 9.526 3.679 0.1298 -2.3277 -1.7159 49419TIP3 H213363 10.898 9.649 3.631 0.8078 0.2415 3.2093 49420TIP3 OH213364 3.631 12.215 11.866 0.0811 -0.4421 -0.5638 49420TIP3 H113365 3.552 12.168 11.890 0.2141 -1.2219 -1.5733 49420TIP3 H213366 3.601 0.022 11.806 0.1232 -0.4475 -0.5906 49421TIP3 OH213367 10.546 10.234 10.896 -0.9452 0.6948 -0.6213 49421TIP3 H113368 10.514 10.318 10.863 1.5121 1.6097 -0.9578 49421TIP3 H213369 10.621 10.214 10.839 -1.6364 -1.8884 -0.7119 49422TIP3 OH213370 2.812 0.565 2.167 -0.2984 -0.5228 -0.6490 49422TIP3 H113371 2.772 0.478 2.175 -2.1407 0.3837 0.4025 49422TIP3 H213372 2.763 0.608 2.097 0.2630 -0.1379 -0.8129 49423TIP3 OH213373 10.691 11.994 10.233 -1.1582 0.1881 0.2911 49423TIP3 H113374 10.626 11.934 10.270 -0.8007 -0.3752 0.0134 49423TIP3 H213375 10.739 12.028 10.308 0.4678 -1.9676 0.3259 49424TIP3 OH213376 5.488 4.901 13.035 -0.2186 0.4150 0.2161 49424TIP3 H113377 5.566 4.866 13.078 -0.1716 0.1563 -0.0813 49424TIP3 H213378 5.448 4.958 13.101 0.7026 1.2605 0.0637 49425TIP3 OH213379 1.007 7.194 5.174 0.3899 0.3386 -0.6138 49425TIP3 H113380 0.921 7.195 5.132 -0.2205 -0.3211 0.5551 49425TIP3 H213381 1.006 7.114 5.226 0.2828 2.0929 2.2836 49426TIP3 OH213382 8.669 10.413 1.159 -0.3308 -1.0048 0.2326 49426TIP3 H113383 8.745 10.402 1.215 -1.1305 -3.5149 0.9526 49426TIP3 H213384 8.644 10.505 1.170 0.2831 -1.0949 3.0692 49427TIP3 OH213385 11.535 11.182 3.077 -0.0953 0.6220 -0.2956 49427TIP3 H113386 11.528 11.193 3.172 1.6557 0.5564 -0.1276 49427TIP3 H213387 11.455 11.135 3.052 -0.0450 -0.3725 1.2995 49428TIP3 OH213388 8.282 6.318 13.781 0.1963 -0.8234 -0.2165 49428TIP3 H113389 8.216 6.287 13.843 -1.7220 -0.5954 -2.0599 49428TIP3 H213390 8.292 6.411 13.801 0.9360 -1.1276 0.8952 49429TIP3 OH213391 2.135 1.077 13.047 0.2569 -0.2869 -0.0124 49429TIP3 H113392 2.176 0.993 13.028 -0.2449 -0.2976 -1.1522 49429TIP3 H213393 2.157 1.132 12.972 2.0939 1.2246 1.5109 49430TIP3 OH213394 9.389 2.927 3.271 -0.1099 0.9734 -0.6366 49430TIP3 H113395 9.443 2.926 3.192 -0.9211 -0.5646 -1.2201 49430TIP3 H213396 9.363 2.835 3.283 0.7241 0.9746 1.9498 49431TIP3 OH213397 6.653 3.448 12.109 0.3681 0.1811 0.0507 49431TIP3 H113398 6.595 3.477 12.038 0.1288 0.2665 0.2772 49431TIP3 H213399 6.705 3.377 12.070 1.4169 1.3287 -0.6898 49432TIP3 OH213400 2.675 1.954 12.467 -0.1798 0.2557 0.0862 49432TIP3 H113401 2.632 1.980 12.385 -0.2808 0.3850 0.1802 49432TIP3 H213402 2.645 2.018 12.531 0.1622 0.3495 0.1516 49433TIP3 OH213403 1.936 9.546 3.471 -0.0661 0.6183 -0.0696 49433TIP3 H113404 1.949 9.488 3.395 2.2427 0.4581 0.3938 49433TIP3 H213405 1.966 9.632 3.441 -1.2010 1.0746 0.0218 49434TIP3 OH213406 10.347 0.703 13.776 0.4440 0.4688 0.3331 49434TIP3 H113407 10.311 0.624 13.735 2.6401 -1.3635 1.6727 49434TIP3 H213408 10.280 0.730 13.839 -0.2765 -0.4088 -0.0347 49435TIP3 OH213409 8.293 11.666 0.206 0.2370 -0.8534 0.0931 49435TIP3 H113410 8.303 11.631 0.117 1.0589 -2.1763 0.6809 49435TIP3 H213411 8.279 11.759 0.193 -0.9269 -1.1991 -1.4901 49436TIP3 OH213412 9.616 2.878 4.014 -0.6062 0.0016 -0.1095 49436TIP3 H113413 9.586 2.824 3.941 -0.9626 1.1337 -0.8297 49436TIP3 H213414 9.557 2.953 4.013 -0.4884 0.1339 1.2307 49437TIP3 OH213415 5.430 6.670 13.962 -0.1706 -0.4626 0.2243 49437TIP3 H113416 5.510 6.689 13.913 -0.3122 -2.7200 -0.9992 49437TIP3 H213417 5.373 6.745 13.945 0.5617 -0.2371 -1.4149 49438TIP3 OH213418 11.309 7.071 13.207 0.3769 1.4855 0.3354 49438TIP3 H113419 11.258 7.020 13.145 1.5980 -1.3702 1.5249 49438TIP3 H213420 11.254 7.077 13.285 -0.0381 2.6803 -0.0218 49439TIP3 OH213421 2.822 0.286 10.171 0.1653 -0.0031 0.0297 49439TIP3 H113422 2.818 0.340 10.092 -0.0472 1.0949 0.7599 49439TIP3 H213423 2.915 0.283 10.193 0.2121 -0.2090 -0.1972 49440TIP3 OH213424 3.104 8.092 4.019 -0.3824 0.6039 0.1177 49440TIP3 H113425 3.040 8.077 4.088 -1.2729 0.5024 -0.7091 49440TIP3 H213426 3.103 8.011 3.967 -0.6190 1.1283 -0.7145 49441TIP3 OH213427 5.110 5.158 8.806 -0.0573 0.1931 0.1207 49441TIP3 H113428 5.026 5.114 8.814 0.8373 -1.5609 0.3712 49441TIP3 H213429 5.090 5.251 8.818 -1.7822 -0.3032 1.4287 49442TIP3 OH213430 9.563 9.962 1.626 -0.0082 -0.4231 0.4393 49442TIP3 H113431 9.640 9.920 1.588 1.0742 0.4547 1.5526 49442TIP3 H213432 9.560 9.929 1.716 -1.1800 -0.7479 0.2915 49443TIP3 OH213433 12.210 1.738 3.066 -0.6870 -0.1922 0.0119 49443TIP3 H113434 0.012 1.806 3.089 1.2344 -2.4527 1.9864 49443TIP3 H213435 12.227 1.720 2.974 1.1256 -0.2709 0.3322 49444TIP3 OH213436 8.027 6.529 13.189 0.2839 -0.1131 -0.1733 49444TIP3 H113437 8.037 6.618 13.222 -0.6493 -0.2579 0.5657 49444TIP3 H213438 8.092 6.478 13.237 -0.5905 -0.1917 0.9795 49445TIP3 OH213439 0.681 5.197 13.899 -0.0832 0.1590 0.1686 49445TIP3 H113440 0.647 5.111 13.923 0.4093 -0.1731 -0.3086 49445TIP3 H213441 0.715 5.186 13.810 -0.1969 0.8967 0.0228 49446TIP3 OH213442 6.176 9.547 0.000 -0.0703 0.5325 -0.4489 49446TIP3 H113443 6.163 9.629 0.049 -1.6842 0.5836 -0.9157 49446TIP3 H213444 6.260 9.560 14.189 1.5505 0.4323 2.3385 49447TIP3 OH213445 8.444 2.892 5.645 0.6506 -0.1937 -0.6108 49447TIP3 H113446 8.439 2.937 5.561 -1.1864 1.5684 0.3618 49447TIP3 H213447 8.537 2.871 5.656 1.1741 1.0326 -2.2896 49448TIP3 OH213448 7.430 7.470 2.332 -0.0754 0.1730 -0.7029 49448TIP3 H113449 7.432 7.374 2.332 -1.4197 0.1318 -0.6763 49448TIP3 H213450 7.522 7.495 2.342 0.2396 -1.1172 -0.0558 49449TIP3 OH213451 12.058 11.268 4.890 -0.2055 -0.2831 0.3085 49449TIP3 H113452 12.030 11.229 4.973 -0.6071 1.0563 0.8209 49449TIP3 H213453 11.976 11.296 4.848 0.0152 -0.6919 -0.4183 49450TIP3 OH213454 4.281 7.488 2.944 -0.1545 -0.1366 -0.1091 49450TIP3 H113455 4.309 7.425 3.010 -2.0141 0.5867 1.4946 49450TIP3 H213456 4.236 7.436 2.878 -1.5624 -0.5601 1.1376 49451TIP3 OH213457 0.413 8.316 3.428 0.3697 0.3313 0.5954 49451TIP3 H113458 0.350 8.251 3.398 1.3104 -0.2528 -0.1715 49451TIP3 H213459 0.431 8.291 3.519 0.2529 -0.0988 0.5030 49452TIP3 OH213460 10.687 7.739 3.747 0.0407 -0.1699 0.0261 49452TIP3 H113461 10.717 7.668 3.804 2.3901 0.3066 -0.5039 49452TIP3 H213462 10.704 7.706 3.658 -1.8998 -0.1904 -0.3780 49453TIP3 OH213463 9.656 2.236 5.004 1.0347 -0.0275 0.0503 49453TIP3 H113464 9.723 2.184 5.049 0.7637 -0.1673 0.2948 49453TIP3 H213465 9.573 2.198 5.033 0.8377 0.4786 0.1546 49454TIP3 OH213466 6.801 5.413 8.763 1.1147 0.1319 0.0847 49454TIP3 H113467 6.753 5.352 8.819 -0.2290 1.9714 1.0430 49454TIP3 H213468 6.814 5.365 8.681 -1.9734 -0.6825 -0.0678 49455TIP3 OH213469 9.332 8.406 3.025 0.7629 -0.6386 0.3582 49455TIP3 H113470 9.405 8.446 2.979 2.5141 -1.9335 1.8648 49455TIP3 H213471 9.254 8.446 2.986 2.2770 1.8554 -0.3273 49456TIP3 OH213472 3.547 0.510 5.550 0.0014 0.0083 0.6933 49456TIP3 H113473 3.483 0.462 5.497 0.6993 0.8071 -0.9392 49456TIP3 H213474 3.562 0.591 5.502 1.6686 0.1804 1.4416 49457TIP3 OH213475 11.944 7.100 10.450 0.0710 0.6132 0.4640 49457TIP3 H113476 11.860 7.142 10.432 -0.1425 -0.1327 -0.4063 49457TIP3 H213477 11.955 7.037 10.378 2.3562 2.1162 -0.6499 49458TIP3 OH213478 4.734 9.825 0.695 0.0546 0.0128 -0.8388 49458TIP3 H113479 4.822 9.834 0.733 -0.6763 -2.7199 1.8579 49458TIP3 H213480 4.743 9.757 0.629 -0.4224 -2.5025 1.5050 49459TIP3 OH213481 8.684 12.164 1.820 0.0369 -0.2863 0.3463 49459TIP3 H113482 8.663 12.126 1.906 1.0008 2.7251 2.0776 49459TIP3 H213483 8.599 12.187 1.783 -0.3454 0.2102 1.4700 49460TIP3 OH213484 11.396 12.242 1.016 0.0605 -0.0089 -0.1177 49460TIP3 H113485 11.365 12.197 0.937 -0.6081 -1.5499 0.9800 49460TIP3 H213486 11.318 0.023 1.052 -0.2201 -1.4727 1.0821 49461TIP3 OH213487 10.152 4.484 13.813 -0.2219 0.2553 -0.0847 49461TIP3 H113488 10.199 4.543 13.872 0.0725 0.0028 -0.0602 49461TIP3 H213489 10.218 4.453 13.752 -0.2343 -0.5107 0.2742 49462TIP3 OH213490 9.472 3.443 4.882 -0.2351 0.1865 -0.6324 49462TIP3 H113491 9.381 3.455 4.909 -1.0678 -0.9639 -2.7097 49462TIP3 H213492 9.488 3.515 4.820 0.7779 1.2208 0.7607 49463TIP3 OH213493 1.070 1.408 10.863 -0.7087 0.2117 -0.4130 49463TIP3 H113494 1.097 1.330 10.910 -0.4235 1.6449 1.9217 49463TIP3 H213495 1.084 1.386 10.770 1.5884 -1.6436 0.2828 49464TIP3 OH213496 4.375 8.318 12.537 -0.3953 -0.1946 0.3343 49464TIP3 H113497 4.310 8.261 12.578 0.9320 -1.5235 0.6578 49464TIP3 H213498 4.458 8.293 12.577 0.2991 1.7350 0.2178 49465TIP3 OH213499 5.095 2.404 8.995 0.1219 -0.4200 0.2924 49465TIP3 H113500 5.086 2.328 9.053 1.7571 -1.8121 -1.1642 49465TIP3 H213501 5.162 2.459 9.037 0.2713 -0.7059 0.4318 49466TIP3 OH213502 5.290 6.091 11.179 -0.0907 -0.3088 -0.4841 49466TIP3 H113503 5.383 6.116 11.177 -0.7059 2.2760 -0.0095 49466TIP3 H213504 5.288 6.004 11.138 2.6075 -0.7597 0.1229 49467TIP3 OH213505 4.009 0.146 1.445 -0.1731 -0.9542 -0.6486 49467TIP3 H113506 4.015 0.119 1.536 0.5979 -0.8926 -0.6717 49467TIP3 H213507 3.947 0.219 1.445 -0.8604 -1.5303 -0.3176 49468TIP3 OH213508 2.399 2.834 11.797 0.5129 -0.0934 0.3889 49468TIP3 H113509 2.479 2.792 11.827 1.5636 1.1121 -0.5833 49468TIP3 H213510 2.429 2.903 11.738 -1.2545 0.3448 -0.0654 49469TIP3 OH213511 0.194 6.284 11.154 -0.0611 -0.2971 -0.6177 49469TIP3 H113512 0.137 6.232 11.209 0.5446 -0.0483 0.2716 49469TIP3 H213513 0.218 6.360 11.208 -0.0722 0.3524 -1.4966 49470TIP3 OH213514 2.520 8.762 4.113 -0.1173 0.0502 0.6361 49470TIP3 H113515 2.576 8.799 4.181 0.4603 1.4338 -0.5385 49470TIP3 H213516 2.494 8.677 4.148 1.1512 0.1830 2.0489 49471TIP3 OH213517 11.841 8.220 12.406 0.2325 -0.0601 0.4375 49471TIP3 H113518 11.905 8.225 12.477 0.2556 1.8903 0.3325 49471TIP3 H213519 11.881 8.270 12.335 -0.4870 -0.6392 -0.3929 49472TIP3 OH213520 5.418 11.571 4.686 -0.1819 -0.1150 -0.3265 49472TIP3 H113521 5.395 11.585 4.778 0.0093 -0.7112 -0.1867 49472TIP3 H213522 5.342 11.603 4.637 -0.2606 0.2554 0.0309 49473TIP3 OH213523 4.321 7.979 12.010 0.3243 -0.4528 -0.3101 49473TIP3 H113524 4.316 7.919 12.085 0.5814 1.5059 1.3642 49473TIP3 H213525 4.236 8.024 12.009 1.2759 1.4741 0.5777 49474TIP3 OH213526 2.943 11.664 12.976 -0.2719 -0.1849 0.1587 49474TIP3 H113527 2.884 11.597 13.012 -2.4632 2.0832 1.0559 49474TIP3 H213528 2.917 11.671 12.884 -0.7311 0.1039 0.3064 49475TIP3 OH213529 6.598 12.039 1.931 0.2584 -0.0064 0.5983 49475TIP3 H113530 6.552 12.095 1.993 -1.4671 -1.6575 0.9269 49475TIP3 H213531 6.556 11.953 1.941 1.3125 -0.8284 -1.4060 49476TIP3 OH213532 3.305 1.326 0.948 -0.2717 -0.0559 0.1843 49476TIP3 H113533 3.233 1.369 0.901 -0.8197 0.6839 1.6365 49476TIP3 H213534 3.365 1.397 0.971 0.6336 -0.5861 -0.4729 49477TIP3 OH213535 9.547 3.722 13.692 0.6026 0.0576 -0.2900 49477TIP3 H113536 9.591 3.731 13.777 2.0587 -0.8933 -0.9061 49477TIP3 H213537 9.504 3.636 13.697 -2.8321 1.6685 0.9683 49478TIP3 OH213538 1.651 8.362 13.023 -0.2817 -0.0418 0.0669 49478TIP3 H113539 1.715 8.307 12.979 -0.2218 -0.3626 0.5470 49478TIP3 H213540 1.577 8.304 13.040 -0.2283 0.0278 0.5512 49479TIP3 OH213541 0.596 3.396 0.787 0.1057 0.5737 -0.0991 49479TIP3 H113542 0.678 3.347 0.793 -0.6837 -0.7740 0.0775 49479TIP3 H213543 0.558 3.391 0.874 -0.6626 0.2518 -0.4389 49480TIP3 OH213544 10.233 3.742 3.314 -0.0881 -0.0018 -0.3551 49480TIP3 H113545 10.201 3.671 3.260 1.0320 -0.5374 -0.3553 49480TIP3 H213546 10.326 3.723 3.326 0.1059 1.1408 0.1443 49481TIP3 OH213547 5.308 3.298 13.137 0.0874 -0.7388 -0.4382 49481TIP3 H113548 5.276 3.343 13.215 1.3845 -0.6197 0.0473 49481TIP3 H213549 5.339 3.369 13.080 0.1141 -0.8913 -0.6143 49482TIP3 OH213550 4.269 7.046 3.283 0.2176 -0.1209 0.0906 49482TIP3 H113551 4.322 6.971 3.310 -3.4094 -2.0227 2.9248 49482TIP3 H213552 4.212 7.011 3.214 -0.3271 0.5587 0.1909 49483TIP3 OH213553 0.358 9.726 11.064 -0.0964 -0.5474 0.0002 49483TIP3 H113554 0.430 9.763 11.114 -1.0264 1.0353 0.2427 49483TIP3 H213555 0.397 9.699 10.981 0.7984 0.0981 0.2070 49484TIP3 OH213556 9.361 7.452 11.218 -0.1612 -0.3774 -0.3404 49484TIP3 H113557 9.308 7.428 11.142 -0.6140 -2.0707 0.4533 49484TIP3 H213558 9.317 7.528 11.256 0.4522 0.9293 -2.1072 49485TIP3 OH213559 11.959 10.111 10.756 -0.9961 1.0120 -0.2225 49485TIP3 H113560 11.891 10.070 10.810 -1.5775 0.8017 -1.0875 49485TIP3 H213561 12.041 10.078 10.791 -1.4223 -0.3712 -0.4611 49486TIP3 OH213562 11.833 10.227 5.160 -0.4413 0.0482 -0.3356 49486TIP3 H113563 11.758 10.284 5.178 -0.3104 -0.1021 0.7322 49486TIP3 H213564 11.809 10.142 5.197 -0.2636 -0.3603 -1.1273 49487TIP3 OH213565 12.244 0.199 0.594 0.9363 0.6590 0.0510 49487TIP3 H113566 0.018 0.112 0.612 -0.8758 -0.3935 -1.2050 49487TIP3 H213567 12.210 0.229 0.679 0.9613 -0.1282 0.3475 49488TIP3 OH213568 6.729 2.848 10.319 -0.4436 -0.4966 -0.2381 49488TIP3 H113569 6.671 2.773 10.327 -1.0993 -0.1184 -1.3306 49488TIP3 H213570 6.793 2.822 10.252 0.3683 -0.7195 0.5995 49489TIP3 OH213571 7.933 10.150 13.901 0.0189 -0.1120 0.2214 49489TIP3 H113572 8.007 10.090 13.909 -0.4148 -0.9503 -1.4799 49489TIP3 H213573 7.967 10.223 13.849 -0.2679 -0.3805 -0.3515 49490TIP3 OH213574 10.388 2.528 4.720 -0.5645 -0.6089 -0.3176 49490TIP3 H113575 10.306 2.515 4.767 -1.7970 0.2165 -2.1168 49490TIP3 H213576 10.370 2.498 4.631 0.4747 1.2810 -1.2397 49491TIP3 OH213577 5.104 9.632 0.589 0.5972 0.9017 0.1281 49491TIP3 H113578 5.171 9.633 0.521 -0.8324 1.4867 -1.3360 49491TIP3 H213579 5.033 9.581 0.552 -0.4982 1.7967 0.9111 49492TIP3 OH213580 11.398 1.253 1.259 -0.3806 0.1870 -0.1329 49492TIP3 H113581 11.436 1.295 1.336 -0.0852 -1.5452 0.7167 49492TIP3 H213582 11.439 1.166 1.256 -4.8894 -2.3551 1.4962 49493TIP3 OH213583 0.910 0.944 2.305 -0.1532 -0.3207 0.0226 49493TIP3 H113584 0.843 0.909 2.247 -0.5133 1.9154 -1.0209 49493TIP3 H213585 0.878 0.925 2.393 -2.5291 1.1620 -0.4171 49494TIP3 OH213586 4.549 0.756 2.145 -0.2243 -0.1660 -0.1012 49494TIP3 H113587 4.478 0.692 2.140 -0.5889 0.2249 -0.0682 49494TIP3 H213588 4.507 0.839 2.122 0.3988 -0.0553 -0.8710 49495TIP3 OH213589 2.442 11.631 4.025 0.5225 0.0942 -0.1939 49495TIP3 H113590 2.362 11.649 3.975 -0.7756 -2.5925 0.7189 49495TIP3 H213591 2.436 11.689 4.101 0.1921 0.9309 -0.8466 49496TIP3 OH213592 3.906 3.572 3.952 0.0777 -0.0186 0.2001 49496TIP3 H113593 3.909 3.624 4.033 0.4805 -1.8704 1.4461 49496TIP3 H213594 3.936 3.631 3.884 0.2758 1.4482 1.5033 49497TIP3 OH213595 7.317 7.419 13.039 -0.3202 0.0062 -0.1635 49497TIP3 H113596 7.322 7.446 12.947 0.2488 1.2761 0.2186 49497TIP3 H213597 7.262 7.341 13.038 -2.3382 1.3476 -1.3196 49498TIP3 OH213598 0.835 8.789 0.075 0.4374 -0.9859 -0.3053 49498TIP3 H113599 0.869 8.711 0.030 -0.6264 -1.8972 0.4252 49498TIP3 H213600 0.741 8.787 0.058 0.4338 0.3428 -0.5388 49499TIP3 OH213601 0.867 2.161 0.763 0.4135 -0.4577 -0.3124 49499TIP3 H113602 0.928 2.233 0.746 -0.8142 0.0886 -2.9370 49499TIP3 H213603 0.876 2.104 0.687 -1.5576 -0.9199 -0.2440 49500TIP3 OH213604 10.941 10.675 9.869 0.3086 0.6159 -0.1340 49500TIP3 H113605 10.945 10.739 9.940 2.4377 0.2945 0.0991 49500TIP3 H213606 11.031 10.669 9.837 -0.1641 -1.0231 -1.2788 49501TIP3 OH213607 1.935 9.608 1.630 -0.5676 0.7622 -0.0908 49501TIP3 H113608 2.022 9.625 1.593 -0.3486 1.0397 0.5429 49501TIP3 H213609 1.888 9.561 1.561 0.6662 -0.9969 0.2089 49502TIP3 OH213610 10.604 5.181 2.822 0.1595 0.0383 -0.4793 49502TIP3 H113611 10.575 5.101 2.777 -0.7165 0.6789 -1.0814 49502TIP3 H213612 10.652 5.230 2.755 0.4526 0.1584 -0.1873 49503TIP3 OH213613 7.248 6.088 12.530 -0.3343 0.3295 0.3880 49503TIP3 H113614 7.187 6.148 12.488 0.6470 2.2866 1.6186 49503TIP3 H213615 7.196 6.010 12.549 -2.9037 2.3556 2.5393 49504TIP3 OH213616 3.558 10.742 10.127 0.6493 -0.0070 0.1253 49504TIP3 H113617 3.498 10.721 10.055 1.8070 -0.2454 -0.8186 49504TIP3 H213618 3.539 10.833 10.148 1.7627 0.8105 -2.0545 49505TIP3 OH213619 1.126 10.473 3.646 -0.3366 0.2473 -0.0422 49505TIP3 H113620 1.148 10.566 3.645 0.6299 0.0253 -1.0540 49505TIP3 H213621 1.098 10.456 3.736 -0.3616 1.4725 0.1940 49506TIP3 OH213622 8.247 6.205 10.473 0.2075 -0.4169 0.2473 49506TIP3 H113623 8.318 6.267 10.457 0.4210 -0.6529 0.2654 49506TIP3 H213624 8.241 6.200 10.568 -0.1324 -0.0630 0.2489 49507TIP3 OH213625 6.303 2.704 1.733 -0.4804 0.2914 -0.2550 49507TIP3 H113626 6.360 2.671 1.803 -0.5813 1.4775 0.4144 49507TIP3 H213627 6.226 2.648 1.736 -0.9030 0.8801 1.2410 49508TIP3 OH213628 0.590 10.939 14.095 -0.4239 0.3846 0.4098 49508TIP3 H113629 0.543 11.011 14.052 -1.7158 0.4750 1.8656 49508TIP3 H213630 0.522 10.892 14.144 0.8151 -0.2447 1.6081 49509TIP3 OH213631 1.369 3.792 8.444 -0.1819 -0.1426 0.0801 49509TIP3 H113632 1.418 3.866 8.408 0.3715 0.2030 1.4757 49509TIP3 H213633 1.421 3.715 8.421 0.8785 0.1934 1.2404 49510TIP3 OH213634 9.877 10.299 1.482 0.0012 -0.1368 -0.2106 49510TIP3 H113635 9.905 10.380 1.524 -1.5993 -0.1784 1.0239 49510TIP3 H213636 9.953 10.242 1.487 1.3538 1.4116 -1.5734 49511TIP3 OH213637 10.429 2.907 12.943 -0.0082 0.6791 -0.2994 49511TIP3 H113638 10.399 2.817 12.939 0.1601 0.6366 -0.6946 49511TIP3 H213639 10.365 2.952 12.998 1.6365 -0.3352 2.6451 49512TIP3 OH213640 7.558 6.492 12.169 -0.0152 0.4425 -0.5956 49512TIP3 H113641 7.597 6.548 12.102 0.7187 -1.3225 -1.7243 49512TIP3 H213642 7.629 6.476 12.231 -0.5694 1.7088 0.4140 49513TIP3 OH213643 3.678 1.207 1.971 0.1508 0.1342 0.6685 49513TIP3 H113644 3.609 1.169 2.026 -2.2728 0.3363 -2.0324 49513TIP3 H213645 3.738 1.134 1.954 -0.8688 -0.7819 0.8968 49514TIP3 OH213646 10.366 7.542 0.431 0.5019 -0.5458 -0.3833 49514TIP3 H113647 10.394 7.463 0.385 3.7981 0.7675 -0.9329 49514TIP3 H213648 10.445 7.597 0.435 -1.6978 2.9637 -0.5384 49515TIP3 OH213649 12.202 4.960 3.935 -0.5068 0.4691 0.0928 49515TIP3 H113650 12.258 5.032 3.905 -1.7182 1.6698 0.6010 49515TIP3 H213651 12.141 4.946 3.862 1.9895 -2.6940 -1.6498 49516TIP3 OH213652 0.391 6.071 13.667 -0.7669 -0.6741 -0.4333 49516TIP3 H113653 0.485 6.089 13.666 -0.2871 -2.8649 0.3446 49516TIP3 H213654 0.359 6.114 13.746 -0.3998 -0.0609 -0.6088 49517TIP3 OH213655 2.639 8.149 11.652 0.8954 0.0829 0.5058 49517TIP3 H113656 2.560 8.100 11.671 1.0783 -0.3842 0.0684 49517TIP3 H213657 2.705 8.083 11.633 1.2341 0.4848 0.2596 49518TIP3 OH213658 9.801 7.592 9.689 -0.1721 1.0313 -0.0884 49518TIP3 H113659 9.850 7.545 9.755 0.3598 -0.5018 -1.5107 49518TIP3 H213660 9.712 7.597 9.724 -0.1740 -0.8017 0.2458 49519TIP3 OH213661 7.211 1.929 8.792 -0.3970 0.7053 -0.1121 49519TIP3 H113662 7.304 1.949 8.797 0.0367 -1.3500 0.6899 49519TIP3 H213663 7.180 1.979 8.716 1.6508 0.3215 -1.2782 49520TIP3 OH213664 0.615 0.548 2.127 -0.1329 -0.6897 -0.1488 49520TIP3 H113665 0.694 0.561 2.180 -0.8687 0.9042 0.6260 49520TIP3 H213666 0.644 0.567 2.038 0.8506 -2.2769 -0.2038 49521TIP3 OH213667 4.725 1.575 0.041 -0.2021 -0.4448 -0.1300 49521TIP3 H113668 4.653 1.513 0.030 0.5357 -1.0708 -1.6591 49521TIP3 H213669 4.776 1.567 14.194 2.0707 -0.6640 1.2449 49522TIP3 OH213670 0.176 3.965 4.484 0.7339 0.0300 -0.5496 49522TIP3 H113671 0.154 3.876 4.511 0.1298 0.1747 -0.5420 49522TIP3 H213672 0.091 4.008 4.472 0.9709 0.0711 -2.3432 49523TIP3 OH213673 5.767 6.491 11.648 0.0257 -0.1856 0.0199 49523TIP3 H113674 5.797 6.477 11.737 2.1481 1.7897 -0.3073 49523TIP3 H213675 5.671 6.496 11.655 -0.0657 -2.6646 1.7143 49524TIP3 OH213676 5.401 5.211 8.768 -0.3506 0.1374 0.1081 49524TIP3 H113677 5.394 5.229 8.674 0.1398 0.0716 0.0578 49524TIP3 H213678 5.314 5.178 8.792 -0.6905 0.7960 -0.1817 49525TIP3 OH213679 0.894 3.475 14.038 0.1324 -0.0837 0.4412 49525TIP3 H113680 0.854 3.528 14.107 1.7844 -0.0986 1.4542 49525TIP3 H213681 0.880 3.385 14.066 0.6596 -0.0930 0.6871 49526TIP3 OH213682 3.820 6.184 12.362 0.4442 -0.8345 -0.2671 49526TIP3 H113683 3.829 6.260 12.419 -0.9141 0.1223 -1.2736 49526TIP3 H213684 3.880 6.119 12.399 1.4218 0.6080 0.7897 49527TIP3 OH213685 2.835 7.658 13.616 -0.1411 -0.0684 0.3416 49527TIP3 H113686 2.922 7.653 13.656 -0.4719 -2.7107 0.8776 49527TIP3 H213687 2.775 7.659 13.690 -0.6561 -2.0969 -0.0038 49528TIP3 OH213688 0.479 8.667 13.716 -0.6183 -0.2222 -0.3481 49528TIP3 H113689 0.493 8.605 13.787 2.1350 0.0835 -0.5217 49528TIP3 H213690 0.522 8.627 13.640 -1.3828 0.5724 -1.2336 49529TIP3 OH213691 1.936 7.000 0.095 0.1529 0.3160 0.0042 49529TIP3 H113692 1.873 6.975 0.028 -0.0267 -1.5258 0.8077 49529TIP3 H213693 1.948 6.922 0.148 1.3515 1.3094 1.2946 49530TIP3 OH213694 12.074 3.457 13.966 0.3640 -0.3475 -0.7155 49530TIP3 H113695 12.104 3.422 13.882 0.3378 1.0734 -1.3410 49530TIP3 H213696 11.988 3.493 13.947 0.0250 -0.6994 0.1187 49531TIP3 OH213697 8.213 10.440 10.454 0.3274 0.0554 0.1938 49531TIP3 H113698 8.186 10.434 10.546 4.0296 3.0786 1.7307 49531TIP3 H213699 8.271 10.365 10.441 1.0598 0.4889 0.8835 49532TIP3 OH213700 9.921 8.230 13.996 -0.8433 -0.2283 -0.0436 49532TIP3 H113701 9.992 8.172 14.025 -1.2140 -0.6644 0.0097 49532TIP3 H213702 9.905 8.287 14.071 -0.7280 -0.3032 0.0385 49533TIP3 OH213703 11.255 12.212 10.220 0.1622 0.1806 0.0874 49533TIP3 H113704 11.318 0.022 10.208 0.2672 0.2151 0.7854 49533TIP3 H213705 11.176 12.241 10.175 0.7682 -0.0357 -1.1416 49534TIP3 OH213706 8.086 8.807 2.500 -0.3544 0.1942 0.2219 49534TIP3 H113707 8.029 8.858 2.442 -0.2088 -1.3402 -1.3364 49534TIP3 H213708 8.162 8.863 2.514 0.1596 0.1686 -2.0765 49535TIP3 OH213709 10.972 10.680 2.523 -0.1338 0.4954 0.4175 49535TIP3 H113710 10.954 10.702 2.615 0.0949 1.4435 0.2523 49535TIP3 H213711 10.982 10.765 2.481 1.0320 0.0486 -0.2295 49536TIP3 OH213712 9.784 10.076 1.341 0.6134 -0.0417 -0.0418 49536TIP3 H113713 9.813 10.163 1.368 3.3319 -1.1725 1.0187 49536TIP3 H213714 9.795 10.021 1.419 -0.5720 -1.4661 -0.8085 49537TIP3 OH213715 9.004 8.666 10.956 0.3516 -0.2910 -0.1144 49537TIP3 H113716 9.024 8.755 10.983 -0.1086 -0.8924 2.4693 49537TIP3 H213717 9.053 8.653 10.875 3.3218 1.1178 1.3419 49538TIP3 OH213718 7.043 11.378 2.736 -0.3844 -0.4353 -0.1603 49538TIP3 H113719 7.137 11.367 2.721 -0.5588 0.1629 -1.9742 49538TIP3 H213720 7.009 11.288 2.741 -0.0504 -0.7174 -2.1365 49539TIP3 OH213721 5.753 1.529 12.059 0.4402 0.0266 -0.4256 49539TIP3 H113722 5.777 1.578 11.980 0.3466 0.1956 -0.3487 49539TIP3 H213723 5.728 1.442 12.026 0.7363 -0.0146 -0.5472 49540TIP3 OH213724 5.811 12.136 1.368 0.3825 0.5375 0.7102 49540TIP3 H113725 5.736 12.120 1.426 0.0831 0.3343 0.2786 49540TIP3 H213726 5.884 12.090 1.410 -0.2650 -1.2838 -0.0369 49541TIP3 OH213727 8.500 11.344 13.079 -0.0516 0.5280 -0.1177 49541TIP3 H113728 8.548 11.384 13.008 1.5716 -0.7442 0.2037 49541TIP3 H213729 8.548 11.263 13.099 -0.7715 0.5551 2.0277 49542TIP3 OH213730 10.391 8.242 9.519 -0.4956 -0.1379 0.5946 49542TIP3 H113731 10.424 8.235 9.430 -2.5000 -0.3964 -0.1837 49542TIP3 H213732 10.441 8.314 9.558 0.3637 0.0201 -0.7515 49543TIP3 OH213733 9.708 3.376 9.478 -0.0370 -0.1811 -0.7162 49543TIP3 H113734 9.764 3.314 9.433 1.8825 -0.8719 2.3107 49543TIP3 H213735 9.650 3.323 9.532 -0.8291 0.6060 -0.7630 49544TIP3 OH213736 1.431 9.897 10.311 -0.0562 0.0579 0.2288 49544TIP3 H113737 1.486 9.829 10.351 -1.2650 -0.7195 0.6241 49544TIP3 H213738 1.479 9.923 10.232 0.8161 -0.6848 0.4908 49545TIP3 OH213739 4.812 1.927 0.821 -0.1246 0.1551 0.9832 49545TIP3 H113740 4.817 1.832 0.819 -1.1156 0.0696 1.8802 49545TIP3 H213741 4.728 1.948 0.781 1.0282 0.8039 -1.2898 49546TIP3 OH213742 3.234 11.767 14.033 -0.5718 0.0608 -0.6222 49546TIP3 H113743 3.170 11.703 14.002 -0.3149 -0.9636 0.8590 49546TIP3 H213744 3.190 11.810 14.107 0.6774 -1.2508 0.9737 49547TIP3 OH213745 4.045 0.773 10.829 -0.1673 -0.2236 0.3880 49547TIP3 H113746 4.054 0.734 10.742 0.5328 -1.4811 0.9988 49547TIP3 H213747 4.113 0.840 10.832 -2.5769 2.5480 -1.3624 49548TIP3 OH213748 6.546 6.880 13.843 0.4504 0.2138 0.0738 49548TIP3 H113749 6.607 6.841 13.780 -0.2111 -0.4409 -0.1845 49548TIP3 H213750 6.522 6.807 13.901 0.9596 0.7847 1.0144 49549TIP3 OH213751 8.809 1.984 0.836 0.0386 0.1199 0.4615 49549TIP3 H113752 8.782 2.027 0.754 1.8347 0.8538 0.1958 49549TIP3 H213753 8.849 1.902 0.807 1.1708 0.6298 0.5197 49550TIP3 OH213754 4.499 1.248 10.405 0.1367 0.4086 -0.5902 49550TIP3 H113755 4.565 1.251 10.336 0.2147 0.2858 -0.5224 49550TIP3 H213756 4.549 1.229 10.485 -0.0138 0.0109 -0.5884 49551TIP3 OH213757 4.946 2.989 12.691 0.0384 0.4981 -0.8258 49551TIP3 H113758 4.945 3.013 12.783 -1.6441 -2.6860 0.1438 49551TIP3 H213759 4.857 3.006 12.660 0.4477 1.0515 -1.7708 49552TIP3 OH213760 10.981 4.098 4.498 0.0470 -0.5167 0.0163 49552TIP3 H113761 10.998 4.145 4.416 1.0727 -1.1191 -0.1373 49552TIP3 H213762 10.887 4.109 4.513 -0.4058 -1.3772 -1.8686 49553TIP3 OH213763 2.239 11.176 14.078 -0.2897 0.3067 -0.1191 49553TIP3 H113764 2.215 11.084 14.076 1.4620 -0.2855 1.8824 49553TIP3 H213765 2.176 11.216 14.138 -0.8062 0.3177 -0.6731 49554TIP3 OH213766 11.564 7.482 8.488 -0.1284 0.2759 0.0433 49554TIP3 H113767 11.613 7.533 8.423 0.5411 2.2141 1.9443 49554TIP3 H213768 11.631 7.432 8.535 -0.0962 1.7087 1.5981 49555TIP3 OH213769 3.894 7.734 3.315 -0.3447 -0.7607 -0.2255 49555TIP3 H113770 3.902 7.830 3.314 -0.9787 -0.6642 1.1700 49555TIP3 H213771 3.922 7.709 3.403 -1.9642 -1.6721 0.0631 49556TIP3 OH213772 2.005 2.453 10.248 -0.5692 0.4575 0.0700 49556TIP3 H113773 1.968 2.483 10.331 -1.9276 -0.2614 -0.2456 49556TIP3 H213774 2.067 2.521 10.223 -1.7744 1.7931 0.5690 49557TIP3 OH213775 0.780 5.701 13.802 0.3724 0.5828 0.2489 49557TIP3 H113776 0.797 5.607 13.795 2.4266 0.6913 2.3293 49557TIP3 H213777 0.697 5.707 13.849 -0.0905 -0.1513 -0.4447 49558TIP3 OH213778 9.632 7.946 4.497 0.8504 0.3360 0.3073 49558TIP3 H113779 9.640 8.040 4.512 -0.4488 0.7144 -1.1845 49558TIP3 H213780 9.622 7.936 4.403 -2.4915 -0.9603 0.6566 49559TIP3 OH213781 9.883 1.234 4.894 -0.0530 0.3249 0.4325 49559TIP3 H113782 9.874 1.186 4.811 -0.7705 0.8437 0.2004 49559TIP3 H213783 9.794 1.257 4.918 0.3169 2.0100 0.2666 49560TIP3 OH213784 4.967 1.254 12.300 0.5640 0.0918 -0.0795 49560TIP3 H113785 4.981 1.178 12.357 3.0935 -0.1338 -0.8903 49560TIP3 H213786 4.924 1.318 12.357 2.3204 -0.3895 1.9332 49561TIP3 OH213787 10.414 11.274 4.729 -0.8455 0.1629 -0.2422 49561TIP3 H113788 10.339 11.222 4.699 -0.6451 0.9280 -2.2169 49561TIP3 H213789 10.374 11.348 4.775 -1.4962 1.4984 -2.7593 49562TIP3 OH213790 9.650 6.966 0.933 0.1562 -0.8498 0.0669 49562TIP3 H113791 9.741 6.953 0.906 -0.0176 -0.3303 -0.8047 49562TIP3 H213792 9.628 6.888 0.983 0.9487 -1.1721 -0.0763 49563TIP3 OH213793 11.965 8.681 12.080 -0.0801 0.1512 0.1177 49563TIP3 H113794 11.893 8.742 12.065 1.0221 1.4816 -0.0265 49563TIP3 H213795 12.022 8.728 12.141 0.4516 -1.0501 0.5682 49564TIP3 OH213796 10.403 7.129 0.592 -0.3175 0.1270 0.2091 49564TIP3 H113797 10.419 7.179 0.512 1.6191 0.2111 0.5826 49564TIP3 H213798 10.309 7.111 0.592 -0.1347 -1.6598 -3.1329 49565TIP3 OH213799 3.037 9.829 3.527 -0.2196 -0.3864 -0.1285 49565TIP3 H113800 3.014 9.843 3.619 -1.5382 2.3174 -0.7499 49565TIP3 H213801 2.953 9.814 3.483 0.1813 0.1136 -1.1114 49566TIP3 OH213802 11.970 4.191 8.506 0.2993 -0.0157 -0.0069 49566TIP3 H113803 12.013 4.273 8.530 0.5434 -0.2085 0.2273 49566TIP3 H213804 12.009 4.168 8.421 -0.2893 0.4717 -0.4190 49567TIP3 OH213805 0.344 1.169 1.973 0.2150 -0.1868 -0.4270 49567TIP3 H113806 0.421 1.163 1.918 0.4335 -0.3275 -0.1076 49567TIP3 H213807 0.345 1.090 2.026 -0.6998 -0.6860 -1.1167 49568TIP3 OH213808 4.216 0.847 11.699 0.1182 -0.6040 0.0609 49568TIP3 H113809 4.197 0.804 11.782 1.3761 -0.1780 0.5934 49568TIP3 H213810 4.136 0.836 11.647 -0.5374 -1.2243 1.1711 49569TIP3 OH213811 3.478 10.119 3.420 0.6575 -0.1970 0.5214 49569TIP3 H113812 3.477 10.203 3.466 -0.1353 -0.5736 1.2079 49569TIP3 H213813 3.499 10.055 3.487 2.6463 -0.4256 -0.2639 49570TIP3 OH213814 3.227 4.798 0.736 -0.2152 -0.1005 -0.4045 49570TIP3 H113815 3.279 4.734 0.784 0.3212 0.3112 -0.4292 49570TIP3 H213816 3.182 4.747 0.669 1.0028 -0.3287 -1.0897 49571TIP3 OH213817 10.217 9.770 12.620 -0.2078 0.3467 0.9684 49571TIP3 H113818 10.301 9.785 12.664 -0.4536 0.3415 1.4464 49571TIP3 H213819 10.228 9.686 12.576 0.3209 0.7390 0.3361 49572TIP3 OH213820 11.023 5.619 2.441 -0.1470 -0.4258 0.2579 49572TIP3 H113821 10.958 5.658 2.382 -0.4129 -0.2656 0.6554 49572TIP3 H213822 10.986 5.630 2.528 0.4283 -0.3104 0.4900 49573TIP3 OH213823 12.206 3.510 11.162 -0.3843 -0.3273 -0.1236 49573TIP3 H113824 12.113 3.513 11.185 -0.8101 -0.5995 -1.6877 49573TIP3 H213825 12.248 3.571 11.223 -1.3810 -1.0994 1.4052 49574TIP3 OH213826 6.268 2.218 12.433 0.0682 0.3140 -0.2594 49574TIP3 H113827 6.259 2.126 12.409 2.9763 0.5891 -3.1355 49574TIP3 H213828 6.211 2.265 12.372 0.6700 0.5146 -0.6861 49575TIP3 OH213829 5.262 3.923 0.485 0.2394 -0.3187 0.7148 49575TIP3 H113830 5.167 3.916 0.494 -0.1289 2.1539 -0.3680 49575TIP3 H213831 5.277 3.921 0.391 1.4464 -2.0872 0.9089 49576TIP3 OH213832 0.757 11.729 1.260 -0.3894 0.3194 0.3238 49576TIP3 H113833 0.798 11.701 1.178 -1.7087 -0.1844 -0.1939 49576TIP3 H213834 0.732 11.820 1.244 2.5153 1.4209 1.4622 49577TIP3 OH213835 8.755 3.903 11.513 0.6098 0.0234 0.3246 49577TIP3 H113836 8.768 3.810 11.532 -0.4152 -0.4303 -1.0349 49577TIP3 H213837 8.840 3.932 11.478 0.4735 -0.8287 -0.7815 49578TIP3 OH213838 1.115 5.967 11.122 -0.4263 0.0795 0.7724 49578TIP3 H113839 1.095 6.043 11.067 -1.2161 -0.7587 -0.1313 49578TIP3 H213840 1.194 5.993 11.170 -0.9808 1.6758 0.8927 49579TIP3 OH213841 5.640 1.257 10.580 -0.0718 -0.0106 -0.0603 49579TIP3 H113842 5.678 1.229 10.663 2.4811 0.4960 -0.9395 49579TIP3 H213843 5.711 1.245 10.517 -0.9474 2.2973 -1.6296 49580TIP3 OH213844 4.744 10.627 10.624 0.2716 -0.2268 0.4895 49580TIP3 H113845 4.804 10.556 10.603 -0.1153 -0.7053 0.9546 49580TIP3 H213846 4.766 10.651 10.714 2.4123 2.2992 -0.5763 49581TIP3 OH213847 7.786 10.000 4.162 -0.5379 0.3399 -0.5841 49581TIP3 H113848 7.714 9.999 4.225 0.6645 0.4538 0.8428 49581TIP3 H213849 7.768 9.926 4.104 -0.4560 -1.2918 1.3577 49582TIP3 OH213850 11.982 3.458 4.739 0.4170 0.0666 0.4307 49582TIP3 H113851 11.940 3.465 4.653 1.0931 -1.3545 -0.0456 49582TIP3 H213852 11.928 3.396 4.787 2.8009 -3.2780 -0.8293 49583TIP3 OH213853 5.054 2.886 9.402 0.3323 0.3279 -0.4848 49583TIP3 H113854 5.035 2.889 9.308 2.4735 -0.6835 -1.0204 49583TIP3 H213855 5.132 2.940 9.413 0.8700 -0.6046 0.4716 49584TIP3 OH213856 4.189 8.650 0.727 0.1738 0.2562 0.5209 49584TIP3 H113857 4.168 8.735 0.691 -0.5075 -0.9827 -2.2636 49584TIP3 H213858 4.104 8.615 0.757 0.1369 -0.1319 -0.0176 49585TIP3 OH213859 8.758 2.592 11.546 0.3554 0.5968 -0.5309 49585TIP3 H113860 8.812 2.652 11.495 0.1898 0.0575 -1.3546 49585TIP3 H213861 8.812 2.569 11.622 0.8022 0.9967 -0.7242 49586TIP3 OH213862 10.127 2.746 2.983 0.1801 -0.1533 -0.1125 49586TIP3 H113863 10.211 2.788 2.998 0.5946 0.0723 -2.6609 49586TIP3 H213864 10.110 2.758 2.890 -2.6393 -0.2958 0.2920 49587TIP3 OH213865 9.998 4.537 11.283 -0.3811 0.1796 -0.1445 49587TIP3 H113866 9.969 4.446 11.272 1.6003 -0.3611 -1.4984 49587TIP3 H213867 9.950 4.568 11.359 -0.5921 -2.2569 0.8246 49588TIP3 OH213868 7.012 9.095 1.102 0.5819 -0.0797 0.6353 49588TIP3 H113869 7.061 9.175 1.083 3.2824 -1.5868 0.6927 49588TIP3 H213870 6.933 9.125 1.147 1.9066 2.4912 1.4553 49589TIP3 OH213871 0.445 8.561 4.253 -0.0453 -0.2607 0.2779 49589TIP3 H113872 0.412 8.543 4.341 -1.1457 -0.3580 -0.1348 49589TIP3 H213873 0.406 8.493 4.198 0.9327 -0.4364 -0.2342 49590TIP3 OH213874 6.008 10.061 0.622 -0.2761 -0.0524 0.5233 49590TIP3 H113875 5.932 10.118 0.636 -0.6138 -0.5710 0.8230 49590TIP3 H213876 5.992 9.985 0.678 0.7638 0.1135 1.0771 49591TIP3 OH213877 10.879 3.834 0.553 0.5875 -0.3105 -1.0518 49591TIP3 H113878 10.947 3.895 0.525 -0.3095 1.0237 -0.4335 49591TIP3 H213879 10.809 3.844 0.488 -0.9104 1.7720 0.7089 49592TIP3 OH213880 10.683 4.783 12.849 0.2991 0.4863 -0.0766 49592TIP3 H113881 10.749 4.837 12.892 -0.0025 0.5119 0.3616 49592TIP3 H213882 10.626 4.754 12.920 0.9829 -1.1878 -0.1625 49593TIP3 OH213883 11.745 10.445 11.936 -0.2779 -0.3848 0.8869 49593TIP3 H113884 11.729 10.357 11.902 1.1602 0.0849 -1.1710 49593TIP3 H213885 11.739 10.502 11.860 -0.9011 1.3025 2.1289 49594TIP3 OH213886 2.329 11.445 10.158 0.4653 -0.2490 -0.0489 49594TIP3 H113887 2.391 11.497 10.210 -0.4936 0.8687 0.0104 49594TIP3 H213888 2.309 11.370 10.214 1.2567 -0.2978 0.1953 49595TIP3 OH213889 6.585 9.078 3.936 0.5249 0.1266 0.8181 49595TIP3 H113890 6.648 9.145 3.964 0.1408 0.8747 -0.0268 49595TIP3 H213891 6.507 9.128 3.911 0.8808 -0.4408 -1.6722 49596TIP3 OH213892 4.212 11.497 10.757 -0.0130 -0.0543 -0.0086 49596TIP3 H113893 4.131 11.529 10.795 -0.5243 -0.8544 -0.3803 49596TIP3 H213894 4.215 11.405 10.784 1.5815 0.3448 1.3363 49597TIP3 OH213895 6.396 4.980 1.660 0.2960 -0.1132 0.2768 49597TIP3 H113896 6.391 5.054 1.600 1.5974 -0.0780 0.1879 49597TIP3 H213897 6.467 4.926 1.626 1.3414 0.0959 1.9627 49598TIP3 OH213898 11.741 1.425 0.345 -0.7314 -0.3987 0.1517 49598TIP3 H113899 11.832 1.455 0.353 -0.4065 -1.5442 0.9768 49598TIP3 H213900 11.740 1.341 0.390 -2.1710 -0.4806 -0.0083 49599TIP3 OH213901 11.823 7.226 3.101 -0.8092 -0.1628 0.2621 49599TIP3 H113902 11.918 7.241 3.102 -0.8758 0.5399 -0.8382 49599TIP3 H213903 11.810 7.161 3.032 -1.1260 -0.1632 0.3209 49600TIP3 OH213904 2.188 4.427 13.709 -0.4788 0.1201 0.0777 49600TIP3 H113905 2.168 4.466 13.624 1.2905 -2.0599 -1.4347 49600TIP3 H213906 2.283 4.421 13.712 -0.5523 -1.0364 1.6695 49601TIP3 OH213907 3.462 1.358 11.995 0.2398 0.4569 0.3118 49601TIP3 H113908 3.377 1.399 12.011 -0.7152 -1.2719 -0.0815 49601TIP3 H213909 3.447 1.301 11.919 0.8510 -2.2726 2.0876 49602TIP3 OH213910 0.658 3.072 13.741 0.3426 0.0014 0.5717 49602TIP3 H113911 0.734 3.094 13.794 1.0808 -0.0288 -0.4403 49602TIP3 H213912 0.601 3.148 13.747 1.5535 1.0414 -0.5738 49603TIP3 OH213913 3.042 2.493 3.705 -0.1868 -0.3788 -0.4201 49603TIP3 H113914 3.127 2.533 3.685 0.3871 -1.6559 -0.6708 49603TIP3 H213915 3.051 2.461 3.795 -0.7583 0.3301 -0.0999 49604TIP3 OH213916 5.378 11.408 13.872 -0.1376 -0.2815 -0.0115 49604TIP3 H113917 5.309 11.451 13.823 0.4421 -0.9976 -1.4941 49604TIP3 H213918 5.359 11.315 13.867 0.2229 -0.4071 0.6863 49605TIP3 OH213919 0.181 2.372 13.106 0.1032 -0.5154 0.7091 49605TIP3 H113920 0.167 2.385 13.200 -0.9104 0.9779 0.3827 49605TIP3 H213921 0.140 2.288 13.087 -2.3359 0.5174 1.1005 49606TIP3 OH213922 11.391 2.351 13.757 -0.5943 -0.3618 0.8219 49606TIP3 H113923 11.471 2.404 13.757 -2.2285 2.6659 -3.2274 49606TIP3 H213924 11.410 2.278 13.816 4.8542 0.5093 0.6350 49607TIP3 OH213925 10.488 9.536 1.866 -0.0649 0.0591 0.5018 49607TIP3 H113926 10.456 9.609 1.919 -1.0503 -0.9420 1.3090 49607TIP3 H213927 10.573 9.567 1.832 1.0725 0.3898 3.4042 49608TIP3 OH213928 0.620 6.975 14.037 0.4182 -0.4872 0.5156 49608TIP3 H113929 0.616 6.892 14.085 3.2039 -1.7828 -1.1987 49608TIP3 H213930 0.692 7.023 14.078 -1.0181 1.0638 1.3406 49609TIP3 OH213931 8.280 11.103 0.036 0.0754 0.1589 -0.1945 49609TIP3 H113932 8.336 11.037 14.229 1.4613 -0.0754 2.0016 49609TIP3 H213933 8.304 11.185 14.226 0.1170 -0.3538 -1.1780 49610TIP3 OH213934 6.447 5.968 0.152 0.0302 -0.2103 0.3587 49610TIP3 H113935 6.447 5.874 0.136 2.4386 -0.2927 0.6005 49610TIP3 H213936 6.510 5.981 0.223 0.0824 1.6253 0.0272 49611TIP3 OH213937 4.932 2.860 11.531 -0.0845 0.5279 -0.1329 49611TIP3 H113938 4.880 2.918 11.476 -2.5825 -0.1830 1.3266 49611TIP3 H213939 5.003 2.829 11.474 -0.4684 2.5742 -1.8196 49612TIP3 OH213940 2.005 2.918 4.146 0.1114 0.1526 0.3835 49612TIP3 H113941 2.007 2.863 4.225 1.1002 -0.7778 -0.2533 49612TIP3 H213942 1.951 2.869 4.084 -0.5653 0.8267 0.4253 49613TIP3 OH213943 6.344 11.670 4.106 -0.2345 -0.3830 -0.5828 49613TIP3 H113944 6.427 11.705 4.073 0.5180 0.6677 2.1746 49613TIP3 H213945 6.281 11.741 4.093 -1.0379 -1.4748 -3.4583 49614TIP3 OH213946 8.070 0.698 11.904 0.3495 -0.3999 -0.3770 49614TIP3 H113947 8.026 0.692 11.818 2.3960 -0.6539 -1.4635 49614TIP3 H213948 8.080 0.792 11.918 0.2025 -0.3595 -0.5292 49615TIP3 OH213949 7.810 5.800 13.837 0.4639 -0.0128 0.1556 49615TIP3 H113950 7.849 5.848 13.764 -0.6784 1.6641 0.6093 49615TIP3 H213951 7.885 5.757 13.880 1.4578 0.9549 -0.5507 49616TIP3 OH213952 8.600 8.824 4.422 0.9202 -0.1551 1.0215 49616TIP3 H113953 8.606 8.919 4.428 0.4750 -0.0888 0.5258 49616TIP3 H213954 8.607 8.793 4.512 0.4422 0.3902 1.2547 49617TIP3 OH213955 9.130 7.019 10.362 -0.5224 -0.3503 0.4057 49617TIP3 H113956 9.215 6.981 10.383 -0.2550 -0.0583 -0.1369 49617TIP3 H213957 9.138 7.111 10.390 -0.3658 -0.1078 -0.4171 49618TIP3 OH213958 0.847 11.984 11.123 0.6182 -0.1673 -0.5124 49618TIP3 H113959 0.927 12.033 11.106 -0.1518 0.8580 -1.2791 49618TIP3 H213960 0.865 11.896 11.091 1.6838 -0.1524 0.0074 49619TIP3 OH213961 4.313 5.777 13.020 -0.3274 0.3681 -0.2504 49619TIP3 H113962 4.391 5.771 12.966 -0.3334 1.8221 -0.4583 49619TIP3 H213963 4.343 5.760 13.109 -0.4700 -2.9641 -0.7335 49620TIP3 OH213964 10.598 9.466 8.876 0.4540 0.4956 -0.1466 49620TIP3 H113965 10.541 9.537 8.905 1.1809 0.7658 0.7044 49620TIP3 H213966 10.551 9.386 8.899 1.1129 0.6959 2.1568 49621TIP3 OH213967 3.866 11.123 13.139 -0.1257 0.3891 -0.4098 49621TIP3 H113968 3.932 11.140 13.072 -0.6580 1.8271 -0.6037 49621TIP3 H213969 3.784 11.111 13.090 -0.0612 -1.3323 -0.1702 49622TIP3 OH213970 10.750 10.021 3.515 0.2220 0.3176 -0.1914 49622TIP3 H113971 10.804 10.053 3.587 0.4624 -0.6561 0.0836 49622TIP3 H213972 10.711 10.099 3.477 -0.2151 0.8336 1.2353 49623TIP3 OH213973 10.926 9.282 9.808 -0.5346 0.3236 -0.2856 49623TIP3 H113974 10.835 9.272 9.780 -0.7260 1.9693 -0.3025 49623TIP3 H213975 10.922 9.275 9.903 -0.8377 1.4288 -0.2081 49624TIP3 OH213976 12.222 6.831 13.330 -0.2027 0.0452 0.4789 49624TIP3 H113977 12.187 6.892 13.265 0.2749 3.2444 2.9725 49624TIP3 H213978 12.172 6.849 13.409 2.2914 -0.2970 2.2530 49625TIP3 OH213979 6.726 7.595 1.805 -0.2987 -0.1258 0.0587 49625TIP3 H113980 6.775 7.677 1.810 1.3010 -1.0819 0.7242 49625TIP3 H213981 6.731 7.558 1.893 -2.6867 -0.0365 0.3055 49626TIP3 OH213982 2.590 1.225 10.549 0.4690 0.0451 0.2878 49626TIP3 H113983 2.580 1.293 10.483 2.6143 0.5486 0.4190 49626TIP3 H213984 2.623 1.149 10.500 0.7102 -0.0272 0.5601 49627TIP3 OH213985 7.517 5.295 11.487 -0.2378 0.1965 -0.3561 49627TIP3 H113986 7.477 5.216 11.522 -1.3569 0.9933 0.2191 49627TIP3 H213987 7.611 5.275 11.482 -0.5897 -1.4519 -1.0317 49628TIP3 OH213988 6.300 9.361 0.428 0.0066 0.7212 -0.5195 49628TIP3 H113989 6.228 9.424 0.431 0.4534 1.2893 -1.4102 49628TIP3 H213990 6.356 9.392 0.358 -0.7400 -1.7379 -2.3547 49629TIP3 OH213991 5.308 2.120 4.929 0.1367 -0.1503 -0.3237 49629TIP3 H113992 5.347 2.208 4.924 0.3700 -0.1776 0.8240 49629TIP3 H213993 5.370 2.064 4.883 -1.1690 0.5998 -3.3204 49630TIP3 OH213994 0.001 9.759 0.392 -0.0247 0.2080 0.3577 49630TIP3 H113995 12.249 9.666 0.373 0.2748 -0.6014 3.5660 49630TIP3 H213996 0.097 9.769 0.393 -0.0437 0.3679 0.7202 49631TIP3 OH213997 1.454 5.181 0.436 0.2733 0.2812 0.0273 49631TIP3 H113998 1.484 5.143 0.518 1.2604 0.4029 -0.2599 49631TIP3 H213999 1.389 5.246 0.461 -0.5662 -0.7436 0.6015 49632TIP3 OH214000 12.134 6.548 1.402 -0.0534 0.4674 -0.9568 49632TIP3 H114001 12.085 6.556 1.320 0.8339 -1.0489 -1.6862 49632TIP3 H214002 12.221 6.516 1.375 1.1807 2.4860 0.3360 49633TIP3 OH214003 8.667 0.276 10.854 0.3779 0.4084 -0.2902 49633TIP3 H114004 8.719 0.356 10.843 -0.4645 1.0866 0.4420 49633TIP3 H214005 8.660 0.265 10.949 -0.3890 0.0507 -0.3787 49634TIP3 OH214006 4.596 10.544 12.343 -0.1786 -0.2236 -0.0442 49634TIP3 H114007 4.520 10.601 12.347 1.1675 1.9387 -2.2387 49634TIP3 H214008 4.664 10.591 12.392 0.1828 -1.3400 0.5473 49635TIP3 OH214009 1.962 11.217 11.529 -0.5325 -0.2082 -0.0452 49635TIP3 H114010 2.010 11.299 11.542 -0.2814 -0.3052 -0.3335 49635TIP3 H214011 1.991 11.161 11.602 0.6182 -0.6378 -0.8069 49636TIP3 OH214012 2.223 11.785 2.748 -0.1801 0.4006 0.1354 49636TIP3 H114013 2.209 11.803 2.841 -0.1310 -1.0366 0.4465 49636TIP3 H214014 2.305 11.829 2.727 0.8812 -0.9373 1.3113 49637TIP3 OH214015 4.599 12.221 3.802 -0.1303 0.4556 0.1283 49637TIP3 H114016 4.533 0.010 3.848 -0.5119 0.1290 -0.0560 49637TIP3 H214017 4.646 0.024 3.749 -0.4963 0.6475 0.0333 49638TIP3 OH214018 2.410 2.761 12.101 0.1179 0.1453 0.2914 49638TIP3 H114019 2.372 2.796 12.021 0.5551 0.1003 0.0611 49638TIP3 H214020 2.341 2.705 12.138 -0.8441 1.7504 1.0264 49639TIP3 OH214021 2.899 5.463 12.059 -0.2813 -0.7952 0.3767 49639TIP3 H114022 2.807 5.475 12.037 -0.6394 -2.6410 0.7007 49639TIP3 H214023 2.898 5.410 12.139 1.0590 -1.1614 0.1700 49640TIP3 OH214024 2.194 11.110 13.235 -0.1897 -0.4793 -0.2573 49640TIP3 H114025 2.203 11.191 13.185 2.5356 1.0603 2.3957 49640TIP3 H214026 2.281 11.071 13.233 -0.4031 -1.1722 1.8784 49641TIP3 OH214027 11.313 2.260 4.056 0.4361 -0.7026 0.2014 49641TIP3 H114028 11.269 2.183 4.020 -2.5455 0.8882 0.1198 49641TIP3 H214029 11.332 2.236 4.147 0.1895 -1.7664 -0.0123 49642TIP3 OH214030 2.246 2.172 12.327 -0.3371 0.3848 0.3340 49642TIP3 H114031 2.180 2.129 12.273 -0.8529 -2.2869 2.8362 49642TIP3 H214032 2.201 2.247 12.364 -1.2992 -0.1607 0.3042 49643TIP3 OH214033 9.855 2.968 5.660 -0.3871 -0.4175 0.5100 49643TIP3 H114034 9.830 2.946 5.749 -1.4381 0.3447 0.4263 49643TIP3 H214035 9.859 2.884 5.614 2.7130 -1.1288 1.8232 49644TIP3 OH214036 10.396 9.242 8.891 0.4905 -0.7109 -0.0764 49644TIP3 H114037 10.359 9.162 8.927 1.0278 -0.9726 -0.1052 49644TIP3 H214038 10.400 9.226 8.797 2.8584 -1.6136 0.1306 49645TIP3 OH214039 5.078 2.595 10.193 -0.2050 -0.0765 0.4337 49645TIP3 H114040 5.165 2.556 10.188 -0.1297 0.1866 -0.4479 49645TIP3 H214041 5.023 2.540 10.136 -0.0118 1.2721 -1.1453 49646TIP3 OH214042 6.778 6.033 0.305 0.1528 -0.2767 0.1177 49646TIP3 H114043 6.833 6.076 0.371 -1.2674 2.8808 -0.5999 49646TIP3 H214044 6.792 6.083 0.225 -1.1420 -1.5737 -0.9749 49647TIP3 OH214045 1.423 4.628 4.808 0.1153 0.2245 -0.8299 49647TIP3 H114046 1.353 4.670 4.858 -0.9226 -1.7916 -0.5176 49647TIP3 H214047 1.476 4.584 4.874 1.4542 1.3284 -1.1110 49648TIP3 OH214048 5.942 8.194 0.965 -0.6271 0.3601 -0.0706 49648TIP3 H114049 5.851 8.166 0.960 0.0295 -2.1251 0.4433 49648TIP3 H214050 5.950 8.235 1.050 -1.0589 -0.3774 0.3379 49649TIP3 OH214051 4.494 9.982 4.755 0.0465 0.4050 0.3860 49649TIP3 H114052 4.448 9.908 4.795 1.8903 -1.7879 -1.3674 49649TIP3 H214053 4.551 10.015 4.825 0.6714 -1.1149 0.6144 49650TIP3 OH214054 10.780 6.294 4.477 -0.6538 -0.0651 0.1170 49650TIP3 H114055 10.704 6.253 4.519 -0.0747 -0.5401 0.7190 49650TIP3 H214056 10.845 6.301 4.547 0.7013 -1.7708 -0.8724 49651TIP3 OH214057 10.513 9.772 4.781 -0.0596 -0.2478 -0.0572 49651TIP3 H114058 10.443 9.765 4.847 -0.4204 -1.9091 -0.5507 49651TIP3 H214059 10.559 9.853 4.803 -2.3413 1.0928 0.0824 49652TIP3 OH214060 6.329 1.159 0.353 0.6533 0.6615 -0.3101 49652TIP3 H114061 6.296 1.133 0.267 0.6058 0.3875 -0.2113 49652TIP3 H214062 6.364 1.078 0.391 -2.1463 0.0247 1.2091 49653TIP3 OH214063 6.392 0.896 2.440 -0.0876 -0.4934 0.4310 49653TIP3 H114064 6.368 0.860 2.354 -0.4607 0.2128 0.2272 49653TIP3 H214065 6.351 0.837 2.503 -1.4319 0.0426 0.0947 49654TIP3 OH214066 2.099 2.120 9.981 0.2567 -0.0921 -0.1761 49654TIP3 H114067 2.161 2.048 9.984 0.4005 -0.0040 -0.9697 49654TIP3 H214068 2.029 2.089 9.923 -0.2613 -0.0435 0.4056 49655TIP3 OH214069 7.993 9.291 0.193 0.2730 0.9492 0.1975 49655TIP3 H114070 7.949 9.295 0.278 -0.2139 -0.6870 0.0624 49655TIP3 H214071 8.086 9.295 0.213 0.1722 0.1002 0.8475 49656TIP3 OH214072 3.206 9.393 10.725 -0.6019 0.4344 0.0886 49656TIP3 H114073 3.261 9.322 10.757 -2.3687 -1.3622 -0.6235 49656TIP3 H214074 3.139 9.403 10.792 0.8087 3.0213 1.2573 49657TIP3 OH214075 5.912 3.762 13.282 0.4201 -0.2782 -0.0219 49657TIP3 H114076 5.822 3.733 13.292 0.6470 -0.8692 0.3336 49657TIP3 H214077 5.965 3.684 13.298 0.9677 -0.2670 -1.5717 49658TIP3 OH214078 6.153 4.775 12.277 0.4154 -0.3066 0.1507 49658TIP3 H114079 6.216 4.716 12.319 1.7502 0.8987 -0.0561 49658TIP3 H214080 6.077 4.774 12.335 1.2849 -0.5415 1.3385 49659TIP3 OH214081 7.884 3.332 10.390 0.4222 -0.1134 -0.0831 49659TIP3 H114082 7.891 3.399 10.458 0.5569 0.2335 -0.4415 49659TIP3 H214083 7.872 3.250 10.439 -2.5299 0.4636 0.3433 49660TIP3 OH214084 5.818 9.662 4.886 0.5390 -0.2617 0.4369 49660TIP3 H114085 5.739 9.612 4.904 0.4313 -0.6923 -1.1038 49660TIP3 H214086 5.788 9.752 4.878 0.1607 -0.4487 -0.3407 49661TIP3 OH214087 6.383 0.539 3.288 0.3318 -0.1259 0.2098 49661TIP3 H114088 6.440 0.535 3.364 0.9917 -1.3018 -0.3098 49661TIP3 H214089 6.420 0.608 3.233 0.4050 0.0861 0.5263 49662TIP3 OH214090 12.028 9.121 9.745 -0.2264 0.1211 0.0159 49662TIP3 H114091 11.935 9.120 9.767 -0.2761 -2.1346 -0.0858 49662TIP3 H214092 12.032 9.089 9.655 0.7478 -2.0611 0.7602 49663TIP3 OH214093 10.878 8.704 4.475 0.9017 -0.3034 -0.6885 49663TIP3 H114094 10.950 8.678 4.532 1.1462 -0.2186 -0.9588 49663TIP3 H214095 10.915 8.772 4.419 -0.4138 2.6884 1.7943 49664TIP3 OH214096 9.022 7.060 12.005 -0.5573 0.0894 -0.0164 49664TIP3 H114097 9.085 6.991 12.027 -0.4296 0.3488 0.4394 49664TIP3 H214098 9.072 7.121 11.950 -0.9580 -0.7117 -1.3281 49665TIP3 OH214099 10.703 9.971 12.981 0.6939 -0.0794 -0.1611 49665TIP3 H114100 10.645 10.047 12.981 0.7106 -0.0455 1.1870 49665TIP3 H214101 10.770 9.991 13.046 0.6712 -1.2622 0.2585 49666TIP3 OH214102 9.450 5.136 14.027 -0.3433 0.4682 0.0973 49666TIP3 H114103 9.402 5.165 13.950 -0.4426 -1.7598 -0.7637 49666TIP3 H214104 9.393 5.070 14.067 0.8801 -0.3588 0.5297 49667TIP3 OH214105 4.277 2.331 11.955 0.1374 -0.3099 -0.3057 49667TIP3 H114106 4.196 2.283 11.940 -0.4861 0.6063 0.0448 49667TIP3 H214107 4.331 2.312 11.879 -0.5753 -0.5919 -0.7447 49668TIP3 OH214108 8.829 4.224 13.565 0.1359 0.6088 0.2385 49668TIP3 H114109 8.919 4.214 13.536 0.6161 -0.0093 1.8187 49668TIP3 H214110 8.777 4.218 13.485 1.4809 0.9704 -0.6991 49669TIP3 OH214111 3.536 0.061 8.778 -0.8663 0.4864 -0.0803 49669TIP3 H114112 3.578 12.242 8.806 -1.4025 -0.2481 -1.2797 49669TIP3 H214113 3.521 0.049 8.684 -1.1850 1.8820 -0.2380 49670TIP3 OH214114 3.776 3.325 10.004 0.1947 0.1080 -0.0551 49670TIP3 H114115 3.869 3.332 10.026 0.8791 0.7265 -2.7338 49670TIP3 H214116 3.762 3.231 9.989 0.1363 -0.0992 1.2536 49671TIP3 OH214117 3.226 11.569 2.583 -0.0452 -0.6122 0.0943 49671TIP3 H114118 3.250 11.648 2.632 -1.0230 -0.3984 0.2668 49671TIP3 H214119 3.248 11.589 2.492 0.0586 -0.2836 0.1904 49672TIP3 OH214120 2.215 6.697 13.048 0.3333 -0.2097 0.0213 49672TIP3 H114121 2.166 6.616 13.059 -3.8482 1.8420 -1.3598 49672TIP3 H214122 2.277 6.678 12.978 -0.0793 -2.3477 0.1673 49673TIP3 OH214123 7.158 3.276 3.850 0.0014 -0.0924 -0.3793 49673TIP3 H114124 7.089 3.340 3.869 0.0427 -0.1524 -0.0163 49673TIP3 H214125 7.131 3.198 3.900 -0.0960 -0.3887 -0.8845 49674TIP3 OH214126 5.054 0.863 5.440 -0.1662 -0.1859 -0.2290 49674TIP3 H114127 5.038 0.778 5.483 -0.9054 1.3263 2.8246 49674TIP3 H214128 5.140 0.890 5.472 -0.2823 0.5693 -0.5493 49675TIP3 OH214129 0.621 1.543 1.581 -0.3851 0.5340 -0.2800 49675TIP3 H114130 0.578 1.474 1.631 -0.9693 0.7456 -0.4852 49675TIP3 H214131 0.681 1.495 1.523 1.0537 0.3338 1.2806 49676TIP3 OH214132 11.976 0.032 3.834 0.6627 -0.3240 0.9558 49676TIP3 H114133 11.888 0.033 3.872 1.1025 -1.4656 2.0695 49676TIP3 H214134 11.966 12.241 3.754 0.5574 -1.5888 1.7615 49677TIP3 OH214135 6.944 3.306 13.556 0.0908 -0.0837 -0.0387 49677TIP3 H114136 6.962 3.378 13.616 -2.5446 -0.8344 1.8371 49677TIP3 H214137 6.854 3.321 13.527 0.5780 -0.9301 -2.2145 49678TIP3 OH214138 3.690 4.755 3.102 -0.1226 -0.0091 0.0675 49678TIP3 H114139 3.733 4.827 3.057 1.6616 -0.3488 1.1464 49678TIP3 H214140 3.633 4.796 3.167 -0.0084 0.4338 -0.1148 49679TIP3 OH214141 5.139 11.879 0.802 0.5382 0.1650 -0.0032 49679TIP3 H114142 5.136 11.965 0.843 0.2550 0.2506 -0.2020 49679TIP3 H214143 5.126 11.817 0.874 -1.6316 0.3623 -0.1693 49680TIP3 OH214144 1.503 1.712 0.879 -0.2323 -0.0606 0.1833 49680TIP3 H114145 1.518 1.787 0.821 -1.0426 0.0289 0.0763 49680TIP3 H214146 1.590 1.674 0.892 -0.2266 -1.2826 -2.7025 49681TIP3 OH214147 6.193 1.856 1.983 -0.0105 -0.3711 -0.0967 49681TIP3 H114148 6.214 1.872 2.075 0.7447 0.1270 -0.3481 49681TIP3 H214149 6.227 1.769 1.965 -2.9853 -1.8980 0.9267 49682TIP3 OH214150 9.519 10.068 0.231 -0.0645 0.2263 -0.5093 49682TIP3 H114151 9.533 10.109 0.146 0.6264 -0.0878 -0.5514 49682TIP3 H214152 9.601 10.024 0.251 -0.3211 0.0395 0.1845 49683TIP3 OH214153 7.705 10.914 1.679 0.4622 -0.1176 0.0019 49683TIP3 H114154 7.643 10.973 1.721 0.9506 0.3925 0.0245 49683TIP3 H214155 7.789 10.960 1.683 0.6418 -0.3148 -0.9847 49684TIP3 OH214156 4.464 0.474 3.856 0.3063 0.1439 -0.0614 49684TIP3 H114157 4.511 0.544 3.810 -0.8548 -0.0825 -1.6629 49684TIP3 H214158 4.372 0.496 3.846 -0.0222 -0.5035 1.2732 49685TIP3 OH214159 0.623 0.637 3.112 0.5702 -0.1947 -0.7934 49685TIP3 H114160 0.619 0.559 3.057 2.1939 0.9030 -2.6102 49685TIP3 H214161 0.669 0.609 3.191 -1.0480 -1.6053 -0.3015 49686TIP3 OH214162 6.641 8.574 4.187 -0.2950 0.2033 0.4655 49686TIP3 H114163 6.636 8.666 4.163 1.1891 0.3418 0.6211 49686TIP3 H214164 6.658 8.575 4.281 -1.2129 -0.2648 0.6528 49687TIP3 OH214165 4.479 11.644 0.974 0.5350 0.1382 0.8994 49687TIP3 H114166 4.515 11.690 0.899 -0.4054 -1.6878 -0.7390 49687TIP3 H214167 4.424 11.709 1.017 1.6158 1.4038 0.4390 49688TIP3 OH214168 3.893 8.318 13.466 -0.2729 -0.1456 0.3126 49688TIP3 H114169 3.886 8.383 13.397 0.6380 1.2107 1.4480 49688TIP3 H214170 3.809 8.322 13.512 -1.5730 -2.2847 -1.6814 49689TIP3 OH214171 0.601 7.616 2.907 -1.0610 0.1898 -0.4633 49689TIP3 H114172 0.647 7.586 2.829 0.2501 -1.1361 0.7580 49689TIP3 H214173 0.666 7.666 2.956 -1.6349 0.3447 0.1540 49690TIP3 OH214174 4.904 9.755 13.992 0.4946 -0.3264 0.1857 49690TIP3 H114175 4.966 9.741 13.920 1.4670 0.8986 0.7510 49690TIP3 H214176 4.828 9.796 13.950 1.9139 2.4431 0.0776 49691TIP3 OH214177 0.862 2.489 2.051 1.0604 0.2186 -0.6134 49691TIP3 H114178 0.774 2.520 2.029 0.7312 -0.0545 0.2794 49691TIP3 H214179 0.913 2.568 2.066 -0.0271 0.4652 2.6767 49692TIP3 OH214180 6.060 6.184 2.221 0.2696 -0.3536 -0.0706 49692TIP3 H114181 5.985 6.144 2.263 -0.0779 -0.3191 -0.6544 49692TIP3 H214182 6.067 6.141 2.136 1.0888 -0.5655 0.0908 49693TIP3 OH214183 5.259 6.333 1.184 -0.2058 -0.0418 -0.0973 49693TIP3 H114184 5.331 6.282 1.222 -0.2245 0.1280 0.1673 49693TIP3 H214185 5.193 6.267 1.162 -0.2191 -0.1345 0.2213 49694TIP3 OH214186 5.277 7.642 11.665 0.2321 0.1407 -0.0469 49694TIP3 H114187 5.278 7.664 11.572 -0.7078 1.0450 0.1495 49694TIP3 H214188 5.253 7.549 11.666 -1.3562 0.5054 -0.6619 49695TIP3 OH214189 5.523 5.147 0.852 0.3883 -0.0001 0.7355 49695TIP3 H114190 5.586 5.214 0.830 0.8021 0.1042 2.1423 49695TIP3 H214191 5.528 5.084 0.780 0.4102 1.1609 -0.3050 49696TIP3 OH214192 10.670 11.208 0.001 -0.2273 0.4252 0.3256 49696TIP3 H114193 10.650 11.185 14.144 -0.9439 -0.8096 0.7743 49696TIP3 H214194 10.765 11.222 0.001 -0.0436 -0.6447 -0.4107 49697TIP3 OH214195 4.687 10.407 4.634 -0.1612 0.0224 0.1544 49697TIP3 H114196 4.702 10.498 4.608 1.2261 -0.4690 -0.8544 49697TIP3 H214197 4.709 10.406 4.728 -0.9047 0.8659 0.3554 49698TIP3 OH214198 3.067 0.680 12.619 -0.2325 0.0950 0.0043 49698TIP3 H114199 3.093 0.637 12.700 0.7187 -0.1476 -0.4162 49698TIP3 H214200 3.044 0.609 12.559 0.1434 0.2197 -0.2927 49699TIP3 OH214201 10.963 2.643 14.215 0.3882 0.0640 0.3910 49699TIP3 H114202 11.012 2.661 14.135 1.1703 1.2163 1.0994 49699TIP3 H214203 11.031 2.626 0.048 -0.1349 1.3039 1.2975 49700TIP3 OH214204 1.719 3.627 0.756 0.2268 -0.4011 0.4801 49700TIP3 H114205 1.750 3.717 0.764 -1.4869 0.0986 2.2616 49700TIP3 H214206 1.771 3.577 0.819 -0.1414 -0.2452 0.9177 49701TIP3 OH214207 0.908 4.979 4.500 0.4620 0.0507 0.2467 49701TIP3 H114208 0.896 4.934 4.416 0.0122 -0.4380 0.5655 49701TIP3 H214209 0.957 5.058 4.478 -1.0714 0.7750 -0.7215 49702TIP3 OH214210 7.335 8.484 14.115 -0.3081 0.3904 -0.4818 49702TIP3 H114211 7.376 8.440 14.040 0.9995 -1.0526 0.9735 49702TIP3 H214212 7.376 8.570 14.117 1.0029 -0.1969 -0.4343 49703TIP3 OH214213 0.184 11.810 2.981 -0.5112 0.7770 0.0553 49703TIP3 H114214 0.238 11.769 2.913 0.7039 2.4235 -0.0328 49703TIP3 H214215 0.188 11.903 2.962 -0.5688 1.2468 2.0914 49704TIP3 OH214216 5.819 3.030 2.923 0.1338 0.7601 -0.5529 49704TIP3 H114217 5.895 3.064 2.970 0.0739 -0.5361 0.5443 49704TIP3 H214218 5.851 3.014 2.834 0.7387 1.5624 -0.4948 49705TIP3 OH214219 3.983 10.626 13.643 0.1097 0.3491 0.0100 49705TIP3 H114220 3.999 10.585 13.558 0.5277 -0.6094 0.5413 49705TIP3 H214221 4.065 10.617 13.691 -0.6448 -0.7128 1.1631 49706TIP3 OH214222 2.980 3.120 10.128 -0.1228 -0.2441 0.2549 49706TIP3 H114223 3.024 3.151 10.049 -1.7365 0.9332 -0.2422 49706TIP3 H214224 3.041 3.139 10.199 0.9387 -0.4083 -0.5932 49707TIP3 OH214225 12.260 11.382 2.929 0.4052 0.3642 0.1297 49707TIP3 H114226 12.242 11.315 2.996 -0.7503 -0.7020 -1.1900 49707TIP3 H214227 12.239 11.465 2.972 0.4825 -0.2236 1.3545 49708TIP3 OH214228 10.207 10.055 4.709 0.0398 -1.3181 0.2772 49708TIP3 H114229 10.198 10.066 4.804 0.9877 -1.2563 0.3664 49708TIP3 H214230 10.212 9.960 4.697 1.6263 -1.2857 0.4738 49709TIP3 OH214231 9.558 8.921 9.244 -0.0967 -0.8561 -0.4473 49709TIP3 H114232 9.603 8.906 9.327 -0.8539 -0.8842 -0.0320 49709TIP3 H214233 9.619 8.974 9.193 1.2037 -2.4458 -0.6421 49710TIP3 OH214234 8.918 0.090 2.482 -0.0678 0.4837 0.1861 49710TIP3 H114235 8.955 0.143 2.552 -0.9884 0.9816 0.3023 49710TIP3 H214236 8.944 0.000 2.504 0.4916 0.7474 0.6228 49711TIP3 OH214237 8.499 11.870 2.507 0.2312 -0.1704 -0.1105 49711TIP3 H114238 8.414 11.871 2.462 0.1173 -2.6948 -0.0946 49711TIP3 H214239 8.476 11.866 2.600 0.2681 -2.2065 -0.1428 49712TIP3 OH214240 9.565 6.780 1.518 -0.0569 0.1124 0.3952 49712TIP3 H114241 9.529 6.834 1.448 0.4348 -0.8879 -0.6555 49712TIP3 H214242 9.499 6.712 1.533 0.6680 -0.8068 -0.4587 49713TIP3 OH214243 9.174 8.090 11.943 0.4667 0.5490 0.3247 49713TIP3 H114244 9.134 8.031 11.878 3.3378 -0.0725 -1.0270 49713TIP3 H214245 9.152 8.049 12.027 -3.3570 1.3805 -0.0534 49714TIP3 OH214246 1.992 10.104 13.632 -0.2927 -0.5546 -0.2602 49714TIP3 H114247 1.995 10.011 13.613 2.1075 -0.6153 0.1489 49714TIP3 H214248 1.952 10.110 13.718 2.0171 -1.5118 0.9797 49715TIP3 OH214249 4.925 8.460 12.229 0.4904 -0.7325 -0.3933 49715TIP3 H114250 4.944 8.541 12.276 -0.9510 -0.6727 0.1265 49715TIP3 H214251 4.834 8.468 12.201 -0.3929 -2.9483 1.4381 49716TIP3 OH214252 4.009 2.293 0.234 -0.1130 -0.2024 -0.1785 49716TIP3 H114253 3.940 2.228 0.248 0.2490 -0.5139 0.1590 49716TIP3 H214254 4.089 2.243 0.223 0.0566 0.1610 -0.6112 49717TIP3 OH214255 8.529 6.656 0.566 -0.1545 -0.0311 0.0617 49717TIP3 H114256 8.483 6.734 0.536 -2.0539 -1.1697 -0.1969 49717TIP3 H214257 8.599 6.642 0.502 -1.0502 0.3589 -1.0239 49718TIP3 OH214258 0.624 0.751 13.272 -0.3667 -0.3918 0.1585 49718TIP3 H114259 0.533 0.779 13.263 -0.5377 -1.4379 -1.7251 49718TIP3 H214260 0.676 0.825 13.240 -0.6732 -0.7476 -1.2086 49719TIP3 OH214261 10.599 5.517 1.623 0.3172 0.1437 0.2639 49719TIP3 H114262 10.589 5.587 1.688 0.3260 0.5026 -0.1166 49719TIP3 H214263 10.656 5.555 1.556 0.0250 -0.0990 -0.1278 49720TIP3 OH214264 2.957 3.222 11.487 0.2618 -0.0680 0.1696 49720TIP3 H114265 2.962 3.215 11.582 -0.2626 -0.9642 0.1436 49720TIP3 H214266 2.900 3.150 11.461 -0.5756 0.8891 -0.7257 49721TIP3 OH214267 10.479 2.752 13.631 -0.1679 -0.1610 -0.2220 49721TIP3 H114268 10.387 2.729 13.624 0.1277 -1.0984 -1.2889 49721TIP3 H214269 10.493 2.818 13.563 0.1443 -0.7154 -0.7035 49722TIP3 OH214270 9.104 3.118 1.051 -0.5838 0.0731 0.3051 49722TIP3 H114271 9.018 3.159 1.064 -0.3088 0.0451 2.7463 49722TIP3 H214272 9.162 3.190 1.027 -1.1509 0.1991 -0.7112 49723TIP3 OH214273 3.743 8.118 10.506 0.1670 0.2879 0.3138 49723TIP3 H114274 3.791 8.043 10.541 1.2077 0.9418 0.3442 49723TIP3 H214275 3.801 8.154 10.439 -0.5666 0.7365 -0.0948 49724TIP3 OH214276 4.318 1.935 0.738 -0.0426 -0.3144 -0.7343 49724TIP3 H114277 4.235 1.924 0.691 -1.8503 -0.5309 2.2967 49724TIP3 H214278 4.308 2.017 0.787 2.0782 0.3089 -1.2449 49725TIP3 OH214279 7.713 8.678 1.261 -0.2821 0.2336 -0.1379 49725TIP3 H114280 7.657 8.742 1.217 -1.0486 0.7568 1.5207 49725TIP3 H214281 7.652 8.611 1.293 0.3556 -0.5730 -0.5631 49726TIP3 OH214282 5.072 10.959 10.802 0.1116 -0.5053 0.1283 49726TIP3 H114283 5.020 10.930 10.877 -0.7302 2.1764 0.7321 49726TIP3 H214284 5.160 10.971 10.837 -0.0264 -0.3076 0.4151 49727TIP3 OH214285 6.433 3.799 11.659 0.8235 0.1427 -0.2138 49727TIP3 H114286 6.424 3.894 11.652 0.7722 0.2418 0.9449 49727TIP3 H214287 6.466 3.772 11.574 2.7907 1.4564 0.0599 49728TIP3 OH214288 9.818 1.916 12.187 0.1899 0.1706 0.1689 49728TIP3 H114289 9.785 1.862 12.115 0.5369 -0.5885 0.5600 49728TIP3 H214290 9.756 1.901 12.259 0.8631 -0.5456 0.6150 49729TIP3 OH214291 11.835 4.993 0.040 0.5030 -0.2397 -0.0012 49729TIP3 H114292 11.764 4.934 0.015 1.0760 -2.0314 2.2294 49729TIP3 H214293 11.792 5.077 0.057 -0.5673 -0.3934 -1.7023 49730TIP3 OH214294 0.056 2.303 5.655 -0.4886 0.3329 0.3238 49730TIP3 H114295 12.258 2.265 5.720 -0.1556 1.4369 1.3236 49730TIP3 H214296 0.032 2.396 5.653 1.2625 0.8362 0.8419 49731TIP3 OH214297 3.479 11.308 4.045 0.6013 0.4287 -0.3296 49731TIP3 H114298 3.400 11.354 4.075 0.6423 1.3842 -1.5808 49731TIP3 H214299 3.466 11.297 3.951 1.1346 -1.1195 -0.2482 49732TIP3 OH214300 3.462 2.110 12.931 -0.0428 0.3035 0.2467 49732TIP3 H114301 3.491 2.159 13.008 1.5249 0.6438 -0.5145 49732TIP3 H214302 3.505 2.025 12.940 1.8002 1.0140 -1.1938 49733TIP3 OH214303 1.380 4.277 13.341 -0.1487 0.4196 0.4250 49733TIP3 H114304 1.475 4.285 13.344 -0.2025 0.9495 0.7312 49733TIP3 H214305 1.358 4.279 13.248 0.2776 -1.4442 0.2415 49734TIP3 OH214306 3.229 10.278 13.959 -0.0127 0.7131 0.1008 49734TIP3 H114307 3.183 10.217 14.016 -0.2592 0.6040 -0.2086 49734TIP3 H214308 3.228 10.362 14.006 0.7053 0.3826 0.7193 49735TIP3 OH214309 8.861 11.967 12.717 -0.2288 -0.2520 -0.7061 49735TIP3 H114310 8.861 12.038 12.781 -0.8873 -0.7404 -0.1526 49735TIP3 H214311 8.768 11.951 12.699 -0.0746 0.9235 -2.9824 49736TIP3 OH214312 7.007 2.396 2.391 0.0328 0.0918 -0.0047 49736TIP3 H114313 7.061 2.474 2.382 0.0357 0.1442 0.4226 49736TIP3 H214314 6.936 2.409 2.329 -0.7607 1.1230 1.0558 49737TIP3 OH214315 10.873 1.135 5.050 -0.1497 0.1017 0.4333 49737TIP3 H114316 10.791 1.141 5.099 -0.9112 1.3180 -0.9378 49737TIP3 H214317 10.857 1.067 4.984 0.0604 0.1375 0.3450 49738TIP3 OH214318 1.894 10.049 4.904 0.6671 0.3973 0.2030 49738TIP3 H114319 1.928 10.133 4.937 0.8513 0.1030 0.7750 49738TIP3 H214320 1.834 10.019 4.972 0.3123 0.2428 -0.1751 49739TIP3 OH214321 10.944 10.733 4.665 0.2411 -0.5157 -0.0665 49739TIP3 H114322 10.982 10.820 4.652 0.9885 -1.1030 -2.2417 49739TIP3 H214323 10.874 10.747 4.729 -0.9226 2.0757 -1.7284 49740TIP3 OH214324 4.894 4.153 2.340 0.4108 -0.0563 -0.6703 49740TIP3 H114325 4.920 4.218 2.406 -2.6082 0.3752 0.2321 49740TIP3 H214326 4.843 4.202 2.276 0.4559 -1.0881 -1.5321 49741TIP3 OH214327 7.982 1.732 0.819 0.0848 -0.9412 -0.6390 49741TIP3 H114328 8.015 1.680 0.893 0.2727 -1.0606 -0.8034 49741TIP3 H214329 7.889 1.743 0.837 0.7062 2.2034 1.5658 49742TIP3 OH214330 2.724 8.175 11.136 0.2460 0.1891 -0.0076 49742TIP3 H114331 2.766 8.108 11.083 0.5875 0.1486 0.3082 49742TIP3 H214332 2.781 8.185 11.212 -0.2456 0.2326 0.3646 49743TIP3 OH214333 3.296 5.404 4.284 0.5559 -0.1796 0.0256 49743TIP3 H114334 3.303 5.427 4.191 -1.9261 0.2744 -0.1219 49743TIP3 H214335 3.328 5.314 4.290 -1.5244 -1.1292 -1.7826 49744TIP3 OH214336 0.660 10.116 0.561 -0.0259 0.5642 0.4629 49744TIP3 H114337 0.743 10.133 0.604 -0.4986 1.0521 1.1976 49744TIP3 H214338 0.637 10.027 0.585 1.8192 -0.8304 -2.3418 49745TIP3 OH214339 11.609 1.393 12.157 0.0629 -0.0758 -0.4817 49745TIP3 H114340 11.562 1.477 12.160 -0.7599 -0.5219 2.0459 49745TIP3 H214341 11.633 1.376 12.248 -0.0030 -2.6999 -0.8640 49746TIP3 OH214342 7.020 8.567 10.891 -0.0662 -0.2075 -0.5457 49746TIP3 H114343 6.971 8.641 10.854 0.6963 -0.3537 -1.8898 49746TIP3 H214344 6.986 8.559 10.980 -0.6898 1.2960 -0.6100 49747TIP3 OH214345 1.542 4.385 2.905 -0.4993 -0.9281 -0.1332 49747TIP3 H114346 1.526 4.307 2.852 -0.5939 -1.2524 0.3725 49747TIP3 H214347 1.462 4.438 2.895 -0.5654 -1.0439 -0.2173 49748TIP3 OH214348 1.118 7.930 2.218 -0.1865 -0.2777 0.3501 49748TIP3 H114349 1.162 7.849 2.242 1.7487 -0.0010 -1.8676 49748TIP3 H214350 1.157 7.955 2.134 -1.7841 2.1698 0.2123 49749TIP3 OH214351 4.755 7.183 3.184 0.2937 -0.0916 0.6734 49749TIP3 H114352 4.698 7.251 3.148 1.1483 -0.3454 -1.3236 49749TIP3 H214353 4.834 7.229 3.212 -0.7535 0.2436 3.3291 49750TIP3 OH214354 8.302 1.648 10.143 -0.1557 0.0234 -0.0241 49750TIP3 H114355 8.300 1.740 10.116 0.4148 0.4563 1.3527 49750TIP3 H214356 8.237 1.605 10.087 -1.3843 1.5132 0.2099 49751TIP3 OH214357 0.798 2.470 0.356 0.5206 0.1247 0.1506 49751TIP3 H114358 0.883 2.495 0.320 1.1598 -0.2105 1.3871 49751TIP3 H214359 0.779 2.536 0.422 1.1785 -1.3329 1.8727 49752TIP3 OH214360 7.538 4.485 13.776 0.2786 -0.0285 0.0955 49752TIP3 H114361 7.517 4.397 13.746 -1.1440 0.0820 0.6954 49752TIP3 H214362 7.633 4.486 13.782 0.2635 -2.2986 2.3619 49753TIP3 OH214363 7.694 9.313 1.155 -0.5893 0.2577 -0.0063 49753TIP3 H114364 7.776 9.350 1.121 -0.7397 2.8080 2.0551 49753TIP3 H214365 7.626 9.347 1.097 -0.4841 1.4037 0.4980 49754TIP3 OH214366 2.341 7.824 5.070 0.1749 -0.1404 0.0893 49754TIP3 H114367 2.255 7.822 5.111 -1.8972 3.3798 -3.4436 49754TIP3 H214368 2.343 7.747 5.014 -1.4526 0.5461 -0.9786 49755TIP3 OH214369 7.933 3.070 13.301 -0.0757 -0.2841 -0.3385 49755TIP3 H114370 8.019 3.047 13.336 -0.0428 -0.9149 -0.8304 49755TIP3 H214371 7.871 3.025 13.358 -0.0966 0.3832 0.1770 49756TIP3 OH214372 0.189 10.310 1.269 -0.2808 0.3394 -0.3158 49756TIP3 H114373 0.219 10.401 1.267 0.0734 0.2472 -3.1032 49756TIP3 H214374 0.226 10.271 1.190 1.1723 -2.8244 1.7382 49757TIP3 OH214375 6.283 7.721 1.463 0.6782 -0.3041 0.4320 49757TIP3 H114376 6.299 7.792 1.525 -0.8708 -0.9089 1.5914 49757TIP3 H214377 6.203 7.680 1.494 0.1162 -0.9480 -1.7253 49758TIP3 OH214378 10.070 6.114 0.438 -0.5187 -0.2913 -0.5732 49758TIP3 H114379 10.033 6.039 0.485 -3.3276 1.9432 1.0790 49758TIP3 H214380 10.070 6.086 0.346 1.1008 -3.2060 0.1653 49759TIP3 OH214381 8.910 8.650 8.485 0.6688 -0.2177 -0.0367 49759TIP3 H114382 8.940 8.736 8.456 -0.7348 1.0627 2.0065 49759TIP3 H214383 8.988 8.595 8.483 2.0405 1.6183 0.3851 49760TIP3 OH214384 0.176 5.800 0.516 0.4469 0.2400 -0.5500 49760TIP3 H114385 0.221 5.812 0.432 -0.0462 3.1081 -0.4885 49760TIP3 H214386 0.157 5.888 0.546 -0.1869 -0.7386 2.1979 49761TIP3 OH214387 7.602 1.110 1.669 -0.1817 -0.3250 -0.8643 49761TIP3 H114388 7.507 1.120 1.672 0.0093 1.9043 0.4650 49761TIP3 H214389 7.618 1.043 1.602 -2.7196 -1.9253 0.0065 49762TIP3 OH214390 10.207 0.061 1.711 -0.0590 -0.2361 0.9347 49762TIP3 H114391 10.262 0.105 1.776 0.4190 0.4612 0.0691 49762TIP3 H214392 10.249 12.237 1.698 0.8677 0.3160 0.2290 49763TIP3 OH214393 9.920 11.344 0.900 -0.0370 0.1951 0.3268 49763TIP3 H114394 9.854 11.363 0.967 1.1363 0.0963 1.5481 49763TIP3 H214395 10.003 11.372 0.938 0.9430 -1.7151 -0.2611 49764TIP3 OH214396 9.852 8.895 9.725 -0.0882 0.2369 0.0859 49764TIP3 H114397 9.795 8.892 9.801 -0.4713 -0.2199 -0.2090 49764TIP3 H214398 9.797 8.932 9.655 0.4376 1.2161 0.1739 49765TIP3 OH214399 11.904 1.184 1.842 0.1775 -0.7962 0.0507 49765TIP3 H114400 11.897 1.250 1.773 1.7544 0.1289 0.7077 49765TIP3 H214401 11.814 1.159 1.860 -0.7442 2.7167 1.1616 49766TIP3 OH214402 8.212 11.299 10.260 0.1140 0.1605 -0.0851 49766TIP3 H114403 8.304 11.310 10.283 -0.0358 0.0557 0.5905 49766TIP3 H214404 8.192 11.209 10.285 -0.1374 0.1345 -0.3720 49767TIP3 OH214405 11.288 1.501 9.792 -0.3468 -0.2996 0.3677 49767TIP3 H114406 11.220 1.548 9.841 1.0890 -0.3139 2.5076 49767TIP3 H214407 11.262 1.409 9.797 0.2233 -0.4027 1.9326 49768TIP3 OH214408 8.499 10.004 12.305 0.1156 0.3007 -0.2754 49768TIP3 H114409 8.509 10.050 12.222 0.4647 -0.2164 -0.5237 49768TIP3 H214410 8.586 10.004 12.344 0.5947 -1.8563 -1.1992 49769TIP3 OH214411 0.804 0.292 11.274 -0.7027 -0.1245 0.4060 49769TIP3 H114412 0.731 0.235 11.250 -0.3566 -0.3947 -0.0085 49769TIP3 H214413 0.858 0.239 11.332 0.0532 -0.5060 -0.6322 49770TIP3 OH214414 2.555 11.308 9.722 -0.5661 0.1926 -0.4248 49770TIP3 H114415 2.617 11.317 9.650 -0.0652 0.3493 0.0226 49770TIP3 H214416 2.599 11.348 9.797 -0.3655 -1.4338 0.3838 49771TIP3 OH214417 6.951 0.345 9.177 0.3799 0.1462 -0.2754 49771TIP3 H114418 7.012 0.383 9.241 -0.4695 0.7724 0.1754 49771TIP3 H214419 6.985 0.257 9.162 2.2965 0.9928 -1.2098 49772TIP3 OH214420 1.414 11.314 1.167 0.5988 0.1952 0.1267 49772TIP3 H114421 1.455 11.256 1.104 0.7146 -2.1696 2.2284 49772TIP3 H214422 1.444 11.282 1.252 -0.9738 2.0870 1.4819 49773TIP3 OH214423 7.650 10.064 13.903 -0.5470 -0.1224 0.4805 49773TIP3 H114424 7.584 10.105 13.959 0.6469 0.3716 1.5888 49773TIP3 H214425 7.702 10.138 13.870 -0.7488 -0.4746 -0.6702 49774TIP3 OH214426 11.722 7.207 2.463 0.5423 -0.2308 -0.4361 49774TIP3 H114427 11.705 7.113 2.463 0.8355 -0.2857 -0.6542 49774TIP3 H214428 11.762 7.224 2.377 3.1642 -0.4010 0.6551 49775TIP3 OH214429 11.730 3.374 12.892 0.1174 0.0478 0.1961 49775TIP3 H114430 11.786 3.304 12.923 0.4143 0.6097 0.9651 49775TIP3 H214431 11.790 3.443 12.862 -0.0839 -1.0446 -3.2168 49776TIP3 OH214432 6.718 11.169 3.205 -0.0746 -0.9814 -0.5855 49776TIP3 H114433 6.665 11.224 3.147 0.5155 -0.0009 -0.2271 49776TIP3 H214434 6.657 11.105 3.240 -1.8674 1.9713 2.2646 49777TIP3 OH214435 8.538 5.215 13.147 0.4531 0.1295 0.2230 49777TIP3 H114436 8.623 5.177 13.128 -0.1850 -1.1846 -0.1157 49777TIP3 H214437 8.499 5.231 13.061 0.2673 0.5266 0.3773 49778TIP3 OH214438 6.227 5.825 0.451 -0.4730 0.5188 0.0921 49778TIP3 H114439 6.136 5.828 0.420 -1.3216 0.6198 2.3665 49778TIP3 H214440 6.241 5.734 0.475 0.6359 0.1562 -1.7782 49779TIP3 OH214441 2.962 2.527 10.223 0.3423 -0.5954 0.2398 49779TIP3 H114442 2.997 2.470 10.291 -1.0074 -2.0348 -0.2066 49779TIP3 H214443 2.950 2.469 10.147 -1.8825 0.0557 0.0363 49780TIP3 OH214444 10.255 9.854 0.783 0.2661 0.2756 -0.0664 49780TIP3 H114445 10.306 9.841 0.862 0.6450 1.1997 -0.1470 49780TIP3 H214446 10.314 9.899 0.723 -0.0124 -0.4251 -0.8859 49781TIP3 OH214447 7.164 8.818 10.737 -0.1221 0.0037 0.6369 49781TIP3 H114448 7.130 8.906 10.751 -0.1209 0.1795 -0.3834 49781TIP3 H214449 7.225 8.804 10.809 -1.6629 0.0220 2.0189 49782TIP3 OH214450 8.058 5.646 11.915 0.1423 -0.0315 -0.7792 49782TIP3 H114451 8.001 5.571 11.898 1.0083 -0.7029 -0.7718 49782TIP3 H214452 8.110 5.620 11.991 0.1991 0.7305 -0.5431 49783TIP3 OH214453 12.163 10.115 13.534 0.1681 0.8575 0.1489 49783TIP3 H114454 12.175 10.164 13.615 2.9066 0.1969 0.2392 49783TIP3 H214455 12.172 10.181 13.464 3.4304 0.7290 0.2830 49784TIP3 OH214456 1.145 3.998 1.954 0.0989 -0.4090 -0.0876 49784TIP3 H114457 1.171 3.981 1.864 -0.2632 -0.9408 -0.0954 49784TIP3 H214458 1.227 3.993 2.004 0.0856 -1.6864 -0.1659 49785TIP3 OH214459 2.203 1.489 9.981 -0.2479 0.0429 0.0754 49785TIP3 H114460 2.173 1.401 10.003 -0.1235 -0.1132 -0.3790 49785TIP3 H214461 2.148 1.546 10.035 0.4644 -0.3482 1.2547 49786TIP3 OH214462 0.002 7.261 0.611 0.4552 0.2963 -0.4085 49786TIP3 H114463 0.021 7.338 0.665 -1.4723 -0.8213 2.0907 49786TIP3 H214464 12.169 7.269 0.592 -0.1727 -2.1519 1.2823 49787TIP3 OH214465 9.642 2.036 1.594 0.6654 0.6311 0.3861 49787TIP3 H114466 9.678 2.112 1.550 -1.1173 1.3868 0.1273 49787TIP3 H214467 9.641 2.060 1.687 -2.0981 2.0082 0.1051 49788TIP3 OH214468 11.937 12.115 11.295 0.2515 0.2767 0.1838 49788TIP3 H114469 11.931 12.048 11.363 0.7405 0.9756 0.9345 49788TIP3 H214470 11.995 12.077 11.229 -0.2065 -0.3949 0.1548 49789TIP3 OH214471 0.618 7.944 10.426 -0.5058 -0.2221 0.5650 49789TIP3 H114472 0.547 7.926 10.488 -0.2863 1.9960 1.5727 49789TIP3 H214473 0.632 8.039 10.433 1.2754 -0.3089 -1.0184 49790TIP3 OH214474 7.034 4.524 10.962 -0.0617 0.5179 -0.0285 49790TIP3 H114475 7.062 4.476 11.040 -0.1359 0.2238 -0.1816 49790TIP3 H214476 7.113 4.533 10.909 -0.1193 0.2600 -0.1596 49791TIP3 OH214477 6.520 5.882 10.798 -0.3391 0.3881 0.2725 49791TIP3 H114478 6.491 5.943 10.731 -0.0770 -0.1870 -0.3690 49791TIP3 H214479 6.611 5.907 10.816 -0.3881 0.4978 0.3752 49792TIP3 OH214480 0.433 1.249 2.862 0.0010 0.5309 -0.1800 49792TIP3 H114481 0.337 1.248 2.853 -0.0302 0.4897 0.1379 49792TIP3 H214482 0.463 1.171 2.815 -0.1606 0.2807 0.1261 49793TIP3 OH214483 3.013 3.008 0.240 0.1968 -0.1136 0.2660 49793TIP3 H114484 3.057 2.933 0.281 -0.2234 -0.0343 0.8767 49793TIP3 H214485 3.078 3.045 0.180 -0.0417 -1.8346 -1.1564 49794TIP3 OH214486 10.336 1.864 10.778 -0.2100 -0.1690 -0.5900 49794TIP3 H114487 10.309 1.785 10.732 0.8277 -0.4509 -0.7426 49794TIP3 H214488 10.362 1.833 10.865 -0.2542 0.0677 -0.4925 49795TIP3 OH214489 6.220 3.493 0.186 -0.0457 0.0954 0.1605 49795TIP3 H114490 6.264 3.516 0.104 0.3504 -1.5901 -0.1384 49795TIP3 H214491 6.291 3.479 0.248 -0.1756 -1.4458 0.0009 49796TIP3 OH214492 3.589 6.562 7.912 -0.3136 -0.3580 0.4177 49796TIP3 H114493 3.679 6.582 7.936 -0.7377 0.9130 1.0547 49796TIP3 H214494 3.595 6.519 7.827 0.9647 -1.4153 1.0130 49797TIP3 OH214495 7.083 10.838 14.040 0.5689 -0.5427 -0.3181 49797TIP3 H114496 7.104 10.745 14.049 -3.0069 -1.4797 -0.0765 49797TIP3 H214497 7.088 10.873 14.130 -0.9807 -1.3066 0.1017 49798TIP3 OH214498 10.597 2.055 9.379 -0.2436 0.0634 0.0897 49798TIP3 H114499 10.684 2.065 9.340 -0.0923 2.0401 0.8518 49798TIP3 H214500 10.555 1.988 9.325 0.6149 1.3686 -2.3563 49799TIP3 OH214501 9.183 1.492 11.965 -0.5843 -0.0832 1.0685 49799TIP3 H114502 9.239 1.545 12.021 -0.6537 -0.4792 1.5245 49799TIP3 H214503 9.122 1.554 11.926 1.1117 0.5857 -0.6464 49800TIP3 OH214504 2.414 0.896 11.369 0.2023 0.0288 0.1659 49800TIP3 H114505 2.443 0.934 11.286 2.7949 0.2952 1.0996 49800TIP3 H214506 2.387 0.807 11.347 -1.0444 0.7320 -1.2513 49801TIP3 OH214507 6.467 3.518 13.959 -0.4277 0.2262 -0.0673 49801TIP3 H114508 6.556 3.514 13.924 -0.9220 -1.1109 -1.2581 49801TIP3 H214509 6.410 3.510 13.882 -1.5725 0.1711 0.7583 49802TIP3 OH214510 10.050 12.218 0.671 -0.4931 -0.1518 0.1489 49802TIP3 H114511 10.043 12.123 0.658 0.9517 0.0033 -2.3938 49802TIP3 H214512 10.141 12.239 0.648 -0.6102 1.7884 1.2435 49803TIP3 OH214513 10.131 8.229 9.614 1.1926 -0.2175 0.6223 49803TIP3 H114514 10.126 8.304 9.556 1.5077 -0.6934 -0.0282 49803TIP3 H214515 10.193 8.255 9.682 0.1890 0.6572 1.2400 49804TIP3 OH214516 5.561 0.949 13.533 0.5286 0.7168 0.0339 49804TIP3 H114517 5.617 0.888 13.580 0.4491 1.2715 0.8917 49804TIP3 H214518 5.472 0.923 13.557 0.4696 0.7116 -0.1888 49805TIP3 OH214519 10.511 11.656 3.093 -0.6868 -0.5125 -0.3527 49805TIP3 H114520 10.462 11.704 3.026 -2.0034 -0.6858 0.4569 49805TIP3 H214521 10.586 11.619 3.046 0.4042 2.2906 -1.0192 49806TIP3 OH214522 3.390 11.175 10.731 -1.2349 0.0906 -0.4127 49806TIP3 H114523 3.469 11.147 10.778 -1.8233 1.3173 1.4011 49806TIP3 H214524 3.318 11.160 10.792 -2.0813 1.3726 -1.0363 49807TIP3 OH214525 6.706 10.158 9.467 -0.5372 -0.5969 -0.6377 49807TIP3 H114526 6.752 10.165 9.383 1.0121 -0.6200 0.1803 49807TIP3 H214527 6.756 10.214 9.527 -0.6592 -1.8372 0.6666 49808TIP3 OH214528 8.944 5.827 12.138 -0.4379 0.6718 -0.2765 49808TIP3 H114529 8.912 5.917 12.130 -0.3798 0.6200 -1.1293 49808TIP3 H214530 8.907 5.781 12.062 -1.2946 -0.2868 0.6762 49809TIP3 OH214531 4.923 8.636 3.837 -0.6084 0.3614 -0.1756 49809TIP3 H114532 4.909 8.564 3.899 0.9046 -0.3318 -0.5847 49809TIP3 H214533 4.878 8.710 3.876 1.2193 0.2567 2.3610 49810TIP3 OH214534 1.505 5.231 12.318 0.3589 -0.2720 0.2497 49810TIP3 H114535 1.411 5.245 12.325 0.4422 1.1841 -1.0638 49810TIP3 H214536 1.534 5.219 12.408 -0.9337 0.2758 0.7652 49811TIP3 OH214537 11.367 9.870 11.374 -0.4783 0.2546 -0.6848 49811TIP3 H114538 11.312 9.805 11.418 -0.5181 -0.5298 -1.8471 49811TIP3 H214539 11.360 9.948 11.428 -2.1689 -0.0493 -0.4012 49812TIP3 OH214540 5.826 1.100 11.154 -0.1577 0.1190 0.2193 49812TIP3 H114541 5.768 1.119 11.228 0.4510 -0.1493 0.7786 49812TIP3 H214542 5.875 1.023 11.182 0.2517 0.1643 -0.3707 49813TIP3 OH214543 5.091 1.588 8.739 -0.0375 -0.7024 0.2218 49813TIP3 H114544 5.166 1.553 8.691 1.4925 0.8831 1.3450 49813TIP3 H214545 5.014 1.550 8.695 1.3445 -1.0962 -1.9920 49814TIP3 OH214546 9.230 7.645 9.340 0.1048 -0.2667 0.2872 49814TIP3 H114547 9.183 7.667 9.259 0.9839 -1.0526 -0.4664 49814TIP3 H214548 9.182 7.570 9.375 -0.5527 0.3630 0.7508 49815TIP3 OH214549 6.204 2.359 3.135 -1.0100 -0.4926 -0.6265 49815TIP3 H114550 6.300 2.362 3.139 -1.0248 -1.0448 1.5686 49815TIP3 H214551 6.185 2.268 3.110 -0.8875 -1.4078 2.1689 49816TIP3 OH214552 6.526 11.543 10.929 0.7546 -0.4484 0.0192 49816TIP3 H114553 6.524 11.591 10.846 1.0034 0.6743 0.6350 49816TIP3 H214554 6.575 11.601 10.989 1.1325 -1.5127 0.7770 49817TIP3 OH214555 9.329 3.333 9.960 0.0860 0.2238 -0.1466 49817TIP3 H114556 9.347 3.267 9.893 4.2617 0.4008 0.5396 49817TIP3 H214557 9.301 3.281 10.036 -0.7097 -0.3219 -0.7855 49818TIP3 OH214558 3.509 0.624 9.762 0.3553 -0.1486 -0.1101 49818TIP3 H114559 3.433 0.647 9.815 0.9573 1.3299 0.1656 49818TIP3 H214560 3.545 0.708 9.734 2.0137 -0.8106 -0.0636 49819TIP3 OH214561 9.425 4.995 4.233 -0.7637 -0.0506 -0.4287 49819TIP3 H114562 9.336 5.029 4.240 -1.2912 -1.6960 1.7890 49819TIP3 H214563 9.414 4.901 4.221 0.6715 -0.2731 -0.1353 49820TIP3 OH214564 9.533 10.328 4.634 -0.3687 0.2051 0.2514 49820TIP3 H114565 9.514 10.289 4.719 1.1661 1.9453 1.4925 49820TIP3 H214566 9.489 10.413 4.637 -0.8981 -0.0036 -1.0180 49821TIP3 OH214567 2.198 8.507 2.858 -0.4715 -0.3419 -0.1957 49821TIP3 H114568 2.130 8.572 2.841 -0.4683 -0.4693 -0.7352 49821TIP3 H214569 2.191 8.445 2.785 1.2557 0.5323 -1.1831 49822TIP3 OH214570 3.116 4.467 11.888 0.2578 -0.4383 0.2759 49822TIP3 H114571 3.102 4.419 11.969 1.0320 2.1100 2.0695 49822TIP3 H214572 3.211 4.475 11.880 0.1682 0.6250 0.0036 49823TIP3 OH214573 7.174 11.371 9.591 0.1005 0.1165 0.4408 49823TIP3 H114574 7.198 11.463 9.598 -0.6468 0.3637 -0.0622 49823TIP3 H214575 7.206 11.344 9.505 -0.8032 0.2706 0.0435 49824TIP3 OH214576 1.390 2.573 4.404 -0.4578 -0.0596 0.1781 49824TIP3 H114577 1.393 2.581 4.499 -1.2103 -3.1150 0.5550 49824TIP3 H214578 1.458 2.634 4.373 0.9082 -0.1316 2.7545 49825TIP3 OH214579 11.097 6.817 10.938 -0.0946 0.5857 -0.4353 49825TIP3 H114580 11.030 6.842 10.874 0.9338 1.1192 -1.3440 49825TIP3 H214581 11.136 6.737 10.901 -2.1554 -1.5007 1.5613 49826TIP3 OH214582 9.282 7.112 13.521 -0.0186 -0.1960 -0.1158 49826TIP3 H114583 9.192 7.088 13.544 -0.1552 1.1015 0.8072 49826TIP3 H214584 9.312 7.041 13.464 -1.9476 -0.1879 -1.2286 49827TIP3 OH214585 3.826 7.276 12.551 -0.3668 0.7188 0.1692 49827TIP3 H114586 3.902 7.221 12.574 0.1708 1.4649 0.2156 49827TIP3 H214587 3.864 7.355 12.512 -1.1823 0.5445 -1.0224 49828TIP3 OH214588 12.225 10.367 1.034 0.2672 -0.1621 -0.2647 49828TIP3 H114589 0.030 10.299 1.027 0.2931 -0.1377 -0.2530 49828TIP3 H214590 12.229 10.395 1.125 -0.1240 -0.5256 -0.1339 49829TIP3 OH214591 6.156 10.435 1.326 -0.5359 -0.6357 0.3331 49829TIP3 H114592 6.079 10.378 1.322 0.8430 -2.8342 2.2478 49829TIP3 H214593 6.124 10.521 1.300 -3.9684 -1.1442 2.2342 49830TIP3 OH214594 10.837 11.707 9.238 -0.2388 -0.5834 0.8298 49830TIP3 H114595 10.873 11.660 9.313 -0.3809 -0.0772 1.2206 49830TIP3 H214596 10.851 11.649 9.163 1.1567 -0.4893 1.0100 49831TIP3 OH214597 3.382 1.324 2.755 0.3546 -0.3378 -0.9006 49831TIP3 H114598 3.356 1.414 2.774 1.1665 -0.2583 -0.0911 49831TIP3 H214599 3.350 1.308 2.666 0.2722 0.7722 -1.0850 49832TIP3 OH214600 4.840 6.890 1.458 -0.6628 0.6090 0.3228 49832TIP3 H114601 4.749 6.861 1.458 -0.3841 -0.7341 3.7195 49832TIP3 H214602 4.888 6.820 1.503 2.2424 0.9201 -1.9706 49833TIP3 OH214603 10.651 11.745 3.356 0.0429 -0.6273 0.2526 49833TIP3 H114604 10.599 11.757 3.276 0.0563 -1.6962 0.0630 49833TIP3 H214605 10.607 11.799 3.421 2.2207 3.4245 -1.3261 49834TIP3 OH214606 3.106 0.304 3.800 -0.1465 0.1832 0.5713 49834TIP3 H114607 3.114 0.379 3.859 0.1779 0.0824 0.6554 49834TIP3 H214608 3.084 0.343 3.715 1.8342 0.5297 0.1740 49835TIP3 OH214609 2.290 9.306 13.338 -0.8231 0.2570 0.7071 49835TIP3 H114610 2.340 9.244 13.392 -0.9187 -0.1076 0.3807 49835TIP3 H214611 2.314 9.284 13.248 -0.5491 0.9629 0.5989 49836TIP3 OH214612 0.566 4.436 10.318 -0.5644 -0.5363 -0.2307 49836TIP3 H114613 0.592 4.514 10.367 -2.5460 0.3561 -0.5447 49836TIP3 H214614 0.615 4.441 10.236 -0.1737 0.0163 0.0347 49837TIP3 OH214615 10.476 4.728 1.950 0.4711 -0.7147 -0.4093 49837TIP3 H114616 10.433 4.704 1.868 1.1979 -2.6943 -0.2560 49837TIP3 H214617 10.405 4.750 2.010 -0.0588 1.3554 -1.6940 49838TIP3 OH214618 10.396 10.694 0.944 0.1688 0.2223 -0.6975 49838TIP3 H114619 10.310 10.704 0.985 0.6970 0.0170 0.4875 49838TIP3 H214620 10.396 10.605 0.910 0.2564 -0.1004 0.1348 49839TIP3 OH214621 3.528 0.902 10.073 -0.1952 -0.6075 -0.3117 49839TIP3 H114622 3.565 0.986 10.102 0.2779 -0.8955 -0.0656 49839TIP3 H214623 3.593 0.867 10.012 0.8907 -1.9936 1.5247 49840TIP3 OH214624 2.066 1.952 11.455 -0.3754 -0.2002 -0.0948 49840TIP3 H114625 1.982 1.964 11.411 0.2974 -0.0849 -1.3705 49840TIP3 H214626 2.118 1.899 11.395 0.4444 -0.3552 0.7265 49841TIP3 OH214627 11.520 5.205 8.525 0.5795 0.2984 0.1205 49841TIP3 H114628 11.608 5.208 8.563 1.3335 -0.7708 -1.4013 49841TIP3 H214629 11.532 5.237 8.435 -0.2735 -1.2408 -0.5791 49842TIP3 OH214630 9.458 10.375 0.271 0.7571 -0.2459 -0.4461 49842TIP3 H114631 9.407 10.415 0.200 -0.4114 1.1254 1.0851 49842TIP3 H214632 9.485 10.290 0.236 -1.7671 -0.6312 -1.6987 49843TIP3 OH214633 2.660 4.326 3.185 0.0706 0.1496 0.3220 49843TIP3 H114634 2.567 4.313 3.206 0.3349 -2.9026 0.0289 49843TIP3 H214635 2.660 4.374 3.103 -1.2429 0.1625 0.3080 49844TIP3 OH214636 1.516 3.130 13.499 0.3977 -0.8809 -0.1561 49844TIP3 H114637 1.546 3.052 13.547 0.1257 -0.3402 0.9289 49844TIP3 H214638 1.525 3.106 13.407 -1.0699 -2.7479 0.1318 49845TIP3 OH214639 7.086 6.201 5.749 0.1006 0.2745 -0.1162 49845TIP3 H114640 7.174 6.179 5.780 -0.4443 1.1128 2.1818 49845TIP3 H214641 7.029 6.134 5.787 -0.5182 0.9439 0.1673 49846TIP3 OH214642 9.594 11.891 9.620 -0.0236 0.0573 0.3248 49846TIP3 H114643 9.618 11.955 9.552 1.4477 -0.8131 -0.0411 49846TIP3 H214644 9.502 11.872 9.604 0.3518 -0.3473 -1.6783 49847TIP3 OH214645 10.130 9.455 11.660 0.0807 -0.2515 -0.1486 49847TIP3 H114646 10.137 9.402 11.580 0.7388 -1.3455 0.6054 49847TIP3 H214647 10.177 9.404 11.726 1.2310 1.5325 0.4916 49848TIP3 OH214648 8.671 3.514 11.901 -0.1210 -0.3649 0.0466 49848TIP3 H114649 8.581 3.519 11.869 0.4158 -0.4200 -1.5744 49848TIP3 H214650 8.722 3.560 11.834 1.1307 -0.8678 0.6261 49849TIP3 OH214651 7.166 11.084 12.257 0.3090 -0.3343 0.1551 49849TIP3 H114652 7.169 11.013 12.193 1.5409 -0.9359 0.8548 49849TIP3 H214653 7.249 11.130 12.247 1.4449 -1.6515 2.6123 49850TIP3 OH214654 2.683 1.318 2.301 -0.2731 0.6765 -0.0627 49850TIP3 H114655 2.643 1.319 2.388 -0.7452 0.3305 -0.2682 49850TIP3 H214656 2.696 1.225 2.282 0.9881 0.7944 0.1488 49851TIP3 OH214657 9.070 6.418 11.512 0.0521 -0.0469 0.2704 49851TIP3 H114658 9.004 6.372 11.461 0.1345 -0.4634 0.5366 49851TIP3 H214659 9.152 6.371 11.495 0.3810 0.7525 -0.4396 49852TIP3 OH214660 8.675 4.705 11.280 0.0819 0.0634 -0.7017 49852TIP3 H114661 8.611 4.650 11.235 1.2439 -1.8938 -0.0786 49852TIP3 H214662 8.625 4.751 11.347 -1.1138 0.6937 -1.9551 49853TIP3 OH214663 5.471 5.674 11.905 -0.0565 -0.2075 0.0256 49853TIP3 H114664 5.427 5.625 11.974 -0.2027 -0.5772 -0.3309 49853TIP3 H214665 5.458 5.766 11.929 -0.1344 -0.3333 0.4713 49854TIP3 OH214666 0.411 11.158 2.229 -0.0630 0.3489 -0.0761 49854TIP3 H114667 0.343 11.223 2.244 1.0470 1.1631 1.8665 49854TIP3 H214668 0.493 11.205 2.245 0.8273 -1.2014 0.1851 49855TIP3 OH214669 0.618 4.199 3.936 0.2689 -0.1123 0.3959 49855TIP3 H114670 0.617 4.163 3.847 -0.5543 1.6130 -0.3313 49855TIP3 H214671 0.700 4.246 3.942 -0.2807 0.9137 0.0490 49856TIP3 OH214672 6.632 1.816 9.739 -0.4356 -0.1667 -0.1751 49856TIP3 H114673 6.652 1.730 9.700 -0.8768 0.0706 -0.9604 49856TIP3 H214674 6.577 1.796 9.815 -0.3341 -0.5958 -0.2140 49857TIP3 OH214675 1.320 4.574 14.202 -0.5973 -0.2302 0.0373 49857TIP3 H114676 1.240 4.559 0.021 -0.6337 -0.4011 -0.0692 49857TIP3 H214677 1.382 4.510 0.001 0.5734 1.8920 2.3448 49858TIP3 OH214678 9.659 3.559 11.582 -0.4339 -0.3123 -0.1203 49858TIP3 H114679 9.637 3.621 11.652 -0.6539 0.2237 -0.6556 49858TIP3 H214680 9.579 3.508 11.569 -0.8771 0.5990 -1.0075 49859TIP3 OH214681 3.795 10.804 0.671 -0.0639 -0.0094 0.1966 49859TIP3 H114682 3.771 10.880 0.723 0.4535 1.3541 -1.4498 49859TIP3 H214683 3.713 10.756 0.659 -0.6270 0.9033 0.3316 49860TIP3 OH214684 8.924 8.953 8.689 -0.1107 -0.2800 0.1370 49860TIP3 H114685 8.919 8.921 8.599 -0.3009 -1.6373 0.6099 49860TIP3 H214686 8.851 8.910 8.734 2.8238 -3.7993 2.1391 49861TIP3 OH214687 10.088 5.888 10.082 -0.1418 0.2519 0.3253 49861TIP3 H114688 10.129 5.867 10.166 0.2943 0.1395 0.0854 49861TIP3 H214689 10.144 5.848 10.017 0.7156 2.1153 -0.1516 49862TIP3 OH214690 3.585 6.413 7.687 -0.6088 -0.0881 0.2100 49862TIP3 H114691 3.613 6.407 7.596 -0.3451 1.0352 0.1974 49862TIP3 H214692 3.571 6.322 7.714 1.5444 -0.6231 -0.2645 49863TIP3 OH214693 9.344 0.241 9.848 0.1499 0.8544 -0.4621 49863TIP3 H114694 9.276 0.212 9.909 0.0013 -0.6607 -1.3138 49863TIP3 H214695 9.384 0.160 9.815 2.4223 1.6820 0.0380 49864TIP3 OH214696 0.416 0.426 0.472 0.0033 -0.1611 -0.1218 49864TIP3 H114697 0.381 0.511 0.499 0.8210 0.6534 -1.5286 49864TIP3 H214698 0.511 0.439 0.468 -0.0172 -0.0716 -3.5877 49865TIP3 OH214699 8.693 8.658 3.791 0.5097 -0.0524 -0.3150 49865TIP3 H114700 8.743 8.592 3.744 0.5039 -2.2093 2.4671 49865TIP3 H214701 8.749 8.682 3.865 0.7214 3.5459 -1.4135 49866TIP3 OH214702 1.230 3.184 4.650 0.0246 0.2356 0.0651 49866TIP3 H114703 1.185 3.188 4.566 -0.0303 -0.1080 0.0747 49866TIP3 H214704 1.275 3.268 4.658 -0.0343 0.2992 -0.2712 49867TIP3 OH214705 7.825 0.561 10.626 0.0101 0.2452 -0.3316 49867TIP3 H114706 7.886 0.631 10.604 1.0615 -0.3189 0.7371 49867TIP3 H214707 7.742 0.588 10.586 0.3085 2.2400 0.3303 49868TIP3 OH214708 0.314 6.465 9.247 -0.4541 -0.4601 0.1385 49868TIP3 H114709 0.349 6.539 9.297 0.6105 -1.1505 0.4482 49868TIP3 H214710 0.235 6.439 9.295 -1.2607 0.9277 -0.3927 49869TIP3 OH214711 9.136 5.915 13.497 -0.2491 0.0549 -0.3506 49869TIP3 H114712 9.163 5.907 13.588 0.6262 -0.0648 -0.6173 49869TIP3 H214713 9.050 5.958 13.501 -0.4526 -0.4167 0.5497 49870TIP3 OH214714 9.763 7.607 0.635 0.0262 -0.2507 -0.0481 49870TIP3 H114715 9.802 7.535 0.683 0.4941 0.5370 0.7803 49870TIP3 H214716 9.837 7.651 0.593 -0.0168 0.8240 0.9489 49871TIP3 OH214717 0.503 8.818 4.163 -0.5387 1.0490 0.7130 49871TIP3 H114718 0.487 8.896 4.216 -5.1236 0.8465 -0.0280 49871TIP3 H214719 0.469 8.745 4.215 -0.2229 0.0956 -0.3678 49872TIP3 OH214720 11.796 10.407 13.098 0.4067 1.0725 1.0151 49872TIP3 H114721 11.804 10.444 13.010 -0.8024 -1.3123 -0.2029 49872TIP3 H214722 11.864 10.339 13.101 1.2949 1.9744 2.4565 49873TIP3 OH214723 5.206 11.827 1.605 0.3227 0.2257 0.0006 49873TIP3 H114724 5.218 11.896 1.539 -1.3765 -0.0227 -0.6449 49873TIP3 H214725 5.134 11.859 1.659 1.4985 0.2827 1.5978 49874TIP3 OH214726 10.116 4.125 11.640 0.4281 0.7546 -0.3238 49874TIP3 H114727 10.150 4.213 11.656 0.7418 0.8584 -1.4924 49874TIP3 H214728 10.040 4.118 11.697 1.3570 1.1795 1.0075 49875TIP3 OH214729 4.678 7.416 1.399 0.4959 0.3038 -0.6224 49875TIP3 H114730 4.737 7.482 1.436 0.7742 0.2911 -1.0346 49875TIP3 H214731 4.708 7.333 1.437 0.0705 0.4279 -0.0126 49876TIP3 OH214732 5.811 10.864 4.371 0.2986 -0.2272 -0.1996 49876TIP3 H114733 5.788 10.931 4.307 0.6218 0.0371 -0.0466 49876TIP3 H214734 5.820 10.912 4.454 -0.7299 -0.6577 0.1772 49877TIP3 OH214735 2.611 6.711 0.551 -0.0362 0.3189 -0.2707 49877TIP3 H114736 2.613 6.681 0.642 -1.9040 0.2526 -0.1989 49877TIP3 H214737 2.683 6.665 0.508 0.0264 -0.6940 0.8765 49878TIP3 OH214738 5.036 7.213 4.524 -0.0154 -0.0536 -0.6001 49878TIP3 H114739 4.992 7.284 4.572 1.2586 0.0336 0.5117 49878TIP3 H214740 4.991 7.134 4.553 0.8074 -0.0171 0.9174 49879TIP3 OH214741 8.952 1.454 2.641 0.2110 0.1418 -0.1318 49879TIP3 H114742 8.954 1.534 2.589 1.3541 -0.9948 -1.9738 49879TIP3 H214743 9.027 1.403 2.608 0.3985 -1.0650 2.0024 49880TIP3 OH214744 5.033 12.235 11.389 0.1369 -0.3262 0.1183 49880TIP3 H114745 4.976 0.025 11.446 -1.3734 -0.7233 -0.9643 49880TIP3 H214746 4.974 12.199 11.323 1.8830 0.6021 -2.0654 49881TIP3 OH214747 7.173 2.616 11.885 -0.4947 -0.1729 0.2282 49881TIP3 H114748 7.159 2.548 11.951 -0.2453 -0.6879 -0.2415 49881TIP3 H214749 7.267 2.612 11.866 -0.8823 -1.5212 -1.7125 49882TIP3 OH214750 0.305 10.096 3.019 0.2789 -0.2131 -0.1666 49882TIP3 H114751 0.259 10.146 2.951 1.3077 -0.9067 -1.4207 49882TIP3 H214752 0.381 10.059 2.974 -0.2492 -2.6453 0.7674 49883TIP3 OH214753 8.218 7.189 0.064 -0.1755 0.1130 0.3641 49883TIP3 H114754 8.128 7.220 0.072 0.5138 2.4838 -0.2687 49883TIP3 H214755 8.256 7.204 0.151 0.0258 0.5868 0.1958 49884TIP3 OH214756 7.098 7.034 9.400 0.0272 -0.0821 -0.5252 49884TIP3 H114757 7.160 7.067 9.335 0.3278 1.2532 0.3924 49884TIP3 H214758 7.149 6.975 9.454 0.3105 0.3939 -0.2650 49885TIP3 OH214759 3.111 9.101 1.139 -0.4325 0.0285 0.4901 49885TIP3 H114760 3.087 9.183 1.098 -1.6519 -1.2440 -1.4890 49885TIP3 H214761 3.071 9.033 1.084 2.0695 -1.9870 0.9404 49886TIP3 OH214762 9.748 9.139 3.570 0.1104 0.2358 0.0285 49886TIP3 H114763 9.795 9.066 3.530 -0.8213 -1.3375 1.7051 49886TIP3 H214764 9.669 9.149 3.516 -0.6008 -1.1473 0.7803 49887TIP3 OH214765 4.437 1.330 3.390 0.4477 -0.2151 -0.0647 49887TIP3 H114766 4.471 1.352 3.303 -1.7645 2.5940 -0.3629 49887TIP3 H214767 4.444 1.235 3.395 -1.3216 -0.7711 -4.2208 49888TIP3 OH214768 2.565 4.959 11.621 -0.1041 0.4153 -0.0113 49888TIP3 H114769 2.542 4.866 11.624 0.3662 0.2215 -1.5421 49888TIP3 H214770 2.491 5.001 11.578 0.7039 0.3408 -1.5747 49889TIP3 OH214771 10.438 6.031 1.974 0.3179 -0.9836 0.1254 49889TIP3 H114772 10.493 6.053 1.899 1.4199 -1.1027 0.8714 49889TIP3 H214773 10.362 6.088 1.965 0.0846 -1.4811 -1.4455 49890TIP3 OH214774 5.002 3.716 9.877 0.3123 0.1381 -0.2640 49890TIP3 H114775 5.065 3.779 9.911 -1.0626 2.2450 -1.4185 49890TIP3 H214776 5.007 3.727 9.782 -1.3017 -0.1306 -0.3963 49891TIP3 OH214777 5.584 9.633 1.057 -0.3679 -0.3485 -0.6017 49891TIP3 H114778 5.550 9.690 0.988 -0.8241 -0.9627 -0.8960 49891TIP3 H214779 5.580 9.687 1.137 -0.0781 0.2786 -1.0026 49892TIP3 OH214780 11.052 2.523 0.795 0.0567 -0.2030 0.5971 49892TIP3 H114781 10.979 2.584 0.783 0.1323 -0.0419 0.9524 49892TIP3 H214782 11.053 2.504 0.888 1.4335 1.0257 0.8835 49893TIP3 OH214783 12.170 7.623 5.237 -0.0349 0.1230 -0.6170 49893TIP3 H114784 12.156 7.706 5.191 0.7290 1.2620 1.1350 49893TIP3 H214785 12.237 7.642 5.302 0.5628 -2.0282 -0.5376 49894TIP3 OH214786 10.342 6.191 14.038 0.2099 0.0911 -0.7041 49894TIP3 H114787 10.381 6.243 14.109 -1.8044 -0.5746 0.9922 49894TIP3 H214788 10.257 6.162 14.073 -0.4007 -1.1695 -3.0133 49895TIP3 OH214789 7.234 10.749 5.097 -0.0869 -0.0952 0.6812 49895TIP3 H114790 7.154 10.791 5.067 0.7120 1.6508 0.9128 49895TIP3 H214791 7.269 10.705 5.019 -0.4481 0.4729 0.1956 49896TIP3 OH214792 6.063 7.383 4.555 0.4836 0.1972 -0.0323 49896TIP3 H114793 6.101 7.451 4.500 -0.2001 -1.5239 -2.8846 49896TIP3 H214794 6.109 7.303 4.529 -1.5181 -1.0835 0.1170 49897TIP3 OH214795 2.718 4.283 2.795 -0.9450 0.6721 0.0506 49897TIP3 H114796 2.675 4.206 2.834 -1.6257 0.3771 -1.2290 49897TIP3 H214797 2.807 4.281 2.832 -0.9293 -0.7597 0.0204 49898TIP3 OH214798 9.351 9.996 13.577 0.0607 -0.0205 -0.1412 49898TIP3 H114799 9.290 9.977 13.648 -0.6356 0.8420 -0.4853 49898TIP3 H214800 9.410 9.921 13.575 0.5498 0.2469 1.8114 49899TIP3 OH214801 4.608 2.108 13.250 -0.3371 -0.5406 0.3060 49899TIP3 H114802 4.613 2.154 13.166 -3.3403 -2.1851 -0.9005 49899TIP3 H214803 4.577 2.174 13.312 -0.0884 0.1843 -0.3234 49900TIP3 OH214804 3.867 10.877 13.649 -0.2966 0.3623 -0.2921 49900TIP3 H114805 3.907 10.791 13.642 1.5397 1.2177 -0.7620 49900TIP3 H214806 3.940 10.937 13.664 -1.4334 1.9593 -0.8721 49901TIP3 OH214807 7.977 1.843 3.480 -0.2215 0.4843 0.4378 49901TIP3 H114808 8.033 1.765 3.486 -0.7733 0.0469 0.0302 49901TIP3 H214809 8.036 1.916 3.496 0.6293 0.0918 -0.7850 49902TIP3 OH214810 7.943 4.090 1.469 0.0914 -0.4086 0.1494 49902TIP3 H114811 7.999 4.012 1.463 0.3071 -0.2280 -0.2475 49902TIP3 H214812 7.997 4.161 1.432 0.4534 0.2473 1.8667 49903TIP3 OH214813 1.111 9.743 11.461 0.0604 -0.2227 0.2819 49903TIP3 H114814 1.071 9.673 11.511 -0.9155 0.6281 0.7515 49903TIP3 H214815 1.128 9.812 11.525 0.7234 0.0819 -0.2122 49904TIP3 OH214816 3.816 7.139 13.435 0.4309 0.7109 -0.4317 49904TIP3 H114817 3.741 7.199 13.442 -0.5738 -0.4069 -1.2295 49904TIP3 H214818 3.872 7.162 13.509 -1.9261 -0.0584 1.7143 49905TIP3 OH214819 9.030 12.070 2.941 -0.2348 0.3116 -0.6472 49905TIP3 H114820 8.948 12.024 2.923 -0.4625 0.0475 0.9455 49905TIP3 H214821 9.096 12.022 2.891 -0.5702 -1.3252 0.4197 49906TIP3 OH214822 5.068 9.884 2.558 0.7124 0.3667 0.1704 49906TIP3 H114823 5.151 9.861 2.516 -0.3704 -0.5482 -1.5701 49906TIP3 H214824 5.082 9.974 2.590 1.3740 1.4958 -2.9345 49907TIP3 OH214825 0.730 6.753 1.647 0.4900 -0.3793 -0.0102 49907TIP3 H114826 0.701 6.844 1.644 0.4376 -0.4038 -2.0071 49907TIP3 H214827 0.651 6.702 1.625 0.4167 -0.9589 1.4920 49908TIP3 OH214828 7.241 11.336 3.665 0.6643 0.0786 -0.2288 49908TIP3 H114829 7.155 11.364 3.635 0.5765 -1.0699 -1.0911 49908TIP3 H214830 7.272 11.409 3.719 -0.4623 0.8831 -0.6292 49909TIP3 OH214831 8.389 2.576 11.878 -0.1053 0.0251 -0.5023 49909TIP3 H114832 8.474 2.621 11.880 -0.1547 0.1058 0.1551 49909TIP3 H214833 8.407 2.490 11.917 -0.3205 0.0370 -0.3771 49910TIP3 OH214834 10.873 10.216 9.467 -0.4566 -0.3667 0.0826 49910TIP3 H114835 10.789 10.221 9.514 -1.6665 -0.4589 -1.9533 49910TIP3 H214836 10.908 10.305 9.470 -0.7390 -0.2753 0.7405 49911TIP3 OH214837 5.820 6.090 9.053 0.3786 -0.3421 0.4927 49911TIP3 H114838 5.852 6.137 8.976 0.3173 -1.0837 -0.0013 49911TIP3 H214839 5.785 6.158 9.110 -2.3262 0.0637 -1.4257 49912TIP3 OH214840 7.103 7.981 0.268 0.3277 -0.1465 -0.2710 49912TIP3 H114841 7.081 7.888 0.275 -1.0936 0.1358 -0.5692 49912TIP3 H214842 7.146 7.989 0.184 -0.9012 -0.3190 -0.9439 49913TIP3 OH214843 6.241 0.311 0.652 0.2071 -0.3429 -0.3424 49913TIP3 H114844 6.290 0.393 0.645 -2.1602 1.2977 0.8890 49913TIP3 H214845 6.291 0.248 0.600 2.3559 1.7536 -0.9608 49914TIP3 OH214846 9.871 9.894 2.690 -0.5146 0.2770 -0.2583 49914TIP3 H114847 9.925 9.846 2.753 0.2895 -0.7293 -1.6533 49914TIP3 H214848 9.791 9.842 2.683 -0.7140 0.5298 0.1107 49915TIP3 OH214849 9.033 10.116 10.771 -0.0701 -0.0198 -0.2997 49915TIP3 H114850 8.966 10.048 10.781 -0.0660 -0.3167 -1.9916 49915TIP3 H214851 9.090 10.082 10.702 -0.6404 2.1357 -1.9144 49916TIP3 OH214852 2.177 8.677 10.873 0.1912 0.4274 0.3385 49916TIP3 H114853 2.217 8.666 10.959 0.8421 0.3471 0.0294 49916TIP3 H214854 2.094 8.722 10.891 0.4810 0.7235 0.9707 49917TIP3 OH214855 10.664 2.262 13.966 -0.5667 -0.1383 0.3414 49917TIP3 H114856 10.672 2.261 13.870 -2.1384 0.5858 0.1751 49917TIP3 H214857 10.747 2.299 13.996 -0.5546 0.8670 -0.8298 49918TIP3 OH214858 10.640 11.168 2.482 0.1056 -0.0674 -0.3156 49918TIP3 H114859 10.732 11.149 2.500 -0.1475 0.0003 1.1551 49918TIP3 H214860 10.592 11.097 2.523 -0.5060 -0.2692 -1.3383 49919TIP3 OH214861 5.826 1.414 12.966 -0.7281 0.0125 0.8189 49919TIP3 H114862 5.808 1.467 13.043 -2.0116 -0.2039 0.6909 49919TIP3 H214863 5.905 1.452 12.928 -0.2629 0.3237 2.0461 49920TIP3 OH214864 10.008 2.856 11.039 -0.4681 1.0268 0.7014 49920TIP3 H114865 10.086 2.852 11.095 0.3512 -1.0635 -0.4533 49920TIP3 H214866 10.010 2.943 11.000 1.7598 0.7885 0.1407 49921TIP3 OH214867 4.831 9.034 2.361 -0.2757 -0.1707 -0.0398 49921TIP3 H114868 4.792 8.959 2.404 -0.3967 0.2542 0.6029 49921TIP3 H214869 4.904 9.059 2.418 2.3021 -2.1873 -2.1979 49922TIP3 OH214870 0.459 6.292 13.939 -0.9544 0.0747 -0.1944 49922TIP3 H114871 0.474 6.254 14.025 2.0467 3.3578 0.9880 49922TIP3 H214872 0.538 6.272 13.890 -0.6718 1.9617 -0.5793 49923TIP3 OH214873 9.630 7.357 2.253 -0.7883 -0.6061 0.1325 49923TIP3 H114874 9.665 7.349 2.164 0.5297 -1.3269 0.6932 49923TIP3 H214875 9.605 7.268 2.277 0.4702 -0.7289 1.0957 49924TIP3 OH214876 9.259 5.387 1.539 -0.1345 -0.5768 0.0970 49924TIP3 H114877 9.188 5.366 1.599 -0.7841 -0.6669 -0.6908 49924TIP3 H214878 9.328 5.424 1.595 -0.8168 -0.4396 0.8597 49925TIP3 OH214879 4.035 9.451 1.358 -0.9779 -0.4473 -0.4492 49925TIP3 H114880 4.023 9.530 1.410 0.5030 0.1665 -1.0006 49925TIP3 H214881 3.974 9.387 1.397 0.8660 -0.4089 2.8142 49926TIP3 OH214882 7.095 5.237 8.483 -0.0419 0.5655 -0.2872 49926TIP3 H114883 7.170 5.194 8.526 0.0245 0.4039 -0.5578 49926TIP3 H214884 7.129 5.264 8.398 -0.1419 0.9814 -0.1970 49927TIP3 OH214885 2.238 9.224 12.045 0.4624 -0.4607 -0.4159 49927TIP3 H114886 2.146 9.199 12.050 0.2790 -0.3374 -2.3150 49927TIP3 H214887 2.273 9.171 11.973 1.5689 0.3738 -0.5205 49928TIP3 OH214888 6.499 7.555 2.021 0.1125 -0.0771 0.5749 49928TIP3 H114889 6.552 7.629 2.052 -0.5644 0.4649 0.4757 49928TIP3 H214890 6.418 7.596 1.990 0.4029 -0.6871 -1.0726 49929TIP3 OH214891 5.257 1.681 1.280 0.1470 0.0928 -0.7935 49929TIP3 H114892 5.328 1.739 1.308 -0.1104 0.1648 -0.2793 49929TIP3 H214893 5.238 1.628 1.357 0.5236 -0.8334 -1.3266 49930TIP3 OH214894 9.997 2.672 4.998 0.5559 -0.3650 -0.4396 49930TIP3 H114895 10.083 2.647 5.029 0.1425 -0.1882 0.9119 49930TIP3 H214896 9.937 2.608 5.037 -0.2257 1.1584 1.0093 49931TIP3 OH214897 3.332 1.655 2.510 0.6968 0.3863 0.0786 49931TIP3 H114898 3.281 1.667 2.429 -1.8480 0.6387 1.6171 49931TIP3 H214899 3.342 1.743 2.545 -1.9563 0.0304 2.0823 49932TIP3 OH214900 3.058 6.326 11.005 0.3020 -0.0127 0.1235 49932TIP3 H114901 3.142 6.357 10.971 1.2886 -1.4961 1.1266 49932TIP3 H214902 3.011 6.407 11.028 2.5947 0.8499 2.2221 49933TIP3 OH214903 7.568 5.015 0.044 0.1083 0.6986 -0.0598 49933TIP3 H114904 7.506 4.991 14.208 -0.5112 -0.1349 0.7476 49933TIP3 H214905 7.652 4.981 0.014 -0.2799 -0.2421 -0.1059 49934TIP3 OH214906 8.725 2.186 0.645 -0.2792 -0.6866 0.7800 49934TIP3 H114907 8.638 2.225 0.656 -0.0840 -0.1261 0.3677 49934TIP3 H214908 8.785 2.261 0.645 0.0604 -0.9401 -0.4809 49935TIP3 OH214909 11.731 11.898 4.367 0.5195 -0.0704 0.1045 49935TIP3 H114910 11.738 11.803 4.360 -1.1665 -0.1462 -1.1934 49935TIP3 H214911 11.653 11.913 4.420 -0.5334 0.5379 -1.5366 49936TIP3 OH214912 7.950 4.332 13.946 -0.0828 -0.0001 0.1189 49936TIP3 H114913 7.905 4.248 13.939 -1.8441 0.9371 -0.5165 49936TIP3 H214914 7.897 4.382 14.009 0.0526 1.1489 -0.6463 49937TIP3 OH214915 9.992 7.495 3.572 -0.0733 0.0970 0.1927 49937TIP3 H114916 10.014 7.438 3.645 2.7954 -0.5749 -1.0464 49937TIP3 H214917 9.965 7.435 3.502 0.8552 0.4104 -0.4482 49938TIP3 OH214918 11.228 1.680 4.988 -0.0114 0.4874 0.5802 49938TIP3 H114919 11.138 1.682 5.019 0.1689 0.6356 1.0996 49938TIP3 H214920 11.271 1.612 5.040 0.0270 -0.0231 -0.0974 49939TIP3 OH214921 9.401 7.990 3.160 -0.3122 0.1366 -0.0558 49939TIP3 H114922 9.322 8.033 3.193 -0.8416 -1.0008 0.1818 49939TIP3 H214923 9.405 7.907 3.206 0.7649 -0.0348 -0.4312 49940TIP3 OH214924 0.662 7.897 10.027 0.3580 -0.3987 -0.1054 49940TIP3 H114925 0.707 7.891 9.943 0.9375 0.9197 0.0778 49940TIP3 H214926 0.719 7.953 10.081 0.1839 -1.5036 1.2941 49941TIP3 OH214927 11.972 2.435 11.461 -0.2279 0.0343 0.3482 49941TIP3 H114928 11.925 2.366 11.507 3.5104 -2.4546 0.8244 49941TIP3 H214929 11.994 2.396 11.376 0.5519 1.2915 -0.0495 49942TIP3 OH214930 6.172 3.636 0.747 -0.4547 -0.4138 0.4427 49942TIP3 H114931 6.204 3.724 0.768 -0.7013 -0.4846 1.1452 49942TIP3 H214932 6.241 3.598 0.693 -0.9991 0.7285 -1.1100 49943TIP3 OH214933 9.165 9.270 4.892 -0.2371 -0.4207 0.3896 49943TIP3 H114934 9.134 9.267 4.983 -1.5955 0.1445 -0.0427 49943TIP3 H214935 9.159 9.179 4.862 -0.1980 -0.5346 0.7162 49944TIP3 OH214936 9.485 11.294 13.964 0.2953 -0.3250 -0.4388 49944TIP3 H114937 9.408 11.246 13.994 0.4481 0.4538 1.3174 49944TIP3 H214938 9.455 11.339 13.885 -1.3118 0.5292 0.5990 49945TIP3 OH214939 10.715 3.824 4.422 -0.1581 0.2566 0.1425 49945TIP3 H114940 10.733 3.918 4.422 1.4905 -0.0290 0.6067 49945TIP3 H214941 10.621 3.818 4.408 -0.5261 2.0153 1.4910 49946TIP3 OH214942 7.701 3.342 5.087 -0.0420 0.0407 -0.2309 49946TIP3 H114943 7.629 3.403 5.106 0.8830 0.7882 1.0317 49946TIP3 H214944 7.675 3.260 5.129 -1.3870 -0.5777 -2.1063 49947TIP3 OH214945 11.375 2.194 1.159 0.5577 0.7572 0.1579 49947TIP3 H114946 11.423 2.258 1.106 0.4737 1.3855 0.8324 49947TIP3 H214947 11.438 2.123 1.172 0.5075 0.4891 -0.9619 49948TIP3 OH214948 5.569 11.351 13.222 0.3376 -0.2366 -0.4275 49948TIP3 H114949 5.647 11.324 13.272 0.1342 0.0833 0.0657 49948TIP3 H214950 5.510 11.276 13.227 -0.0799 0.1561 0.6386 49949TIP3 OH214951 8.673 1.945 0.249 0.1072 0.4531 -0.4435 49949TIP3 H114952 8.631 2.004 0.187 -1.9304 1.8314 2.0467 49949TIP3 H214953 8.738 2.000 0.293 1.2098 -0.3785 -0.9881 49950TIP3 OH214954 9.886 9.371 10.437 0.2519 0.0149 0.4231 49950TIP3 H114955 9.927 9.302 10.385 1.8822 1.2410 0.0115 49950TIP3 H214956 9.902 9.451 10.388 -1.0349 0.7931 1.2179 49951TIP3 OH214957 2.596 10.335 0.856 -0.1809 0.3652 0.4475 49951TIP3 H114958 2.517 10.387 0.874 0.1931 0.2999 2.5412 49951TIP3 H214959 2.568 10.245 0.868 0.5024 0.3989 2.7665 49952TIP3 OH214960 6.622 9.576 9.246 0.3455 0.3596 -1.0399 49952TIP3 H114961 6.668 9.617 9.173 -0.0464 0.0846 -1.4453 49952TIP3 H214962 6.533 9.611 9.241 0.6462 1.3918 0.1268 49953TIP3 OH214963 11.989 9.366 2.523 -0.1218 0.4121 0.0320 49953TIP3 H114964 11.938 9.431 2.474 2.0014 1.3692 -1.0702 49953TIP3 H214965 11.982 9.286 2.471 -0.1693 0.6620 -0.3555 49954TIP3 OH214966 7.212 1.621 0.631 -0.0877 -0.0360 -0.1083 49954TIP3 H114967 7.170 1.642 0.714 0.6944 -0.3452 0.3781 49954TIP3 H214968 7.246 1.533 0.642 -1.3818 -0.7302 -1.3431 49955TIP3 OH214969 7.390 4.053 2.558 -0.5146 -0.0290 0.0319 49955TIP3 H114970 7.394 4.140 2.519 -0.2096 -0.0192 0.0833 49955TIP3 H214971 7.438 3.997 2.497 -3.1143 -0.7439 -1.5112 49956TIP3 OH214972 6.722 8.006 9.595 0.5326 0.8001 0.2156 49956TIP3 H114973 6.729 7.927 9.541 -4.7324 -0.7983 1.2287 49956TIP3 H214974 6.778 7.989 9.671 0.3545 -1.5394 -0.1082 49957TIP3 OH214975 0.873 2.667 1.287 -0.3405 -0.1470 0.7856 49957TIP3 H114976 0.847 2.757 1.304 -0.8255 -0.1270 -0.0102 49957TIP3 H214977 0.860 2.622 1.371 -2.4749 -0.0096 0.5917 49958TIP3 OH214978 3.842 8.568 13.901 -0.6360 0.6618 -0.3857 49958TIP3 H114979 3.811 8.485 13.864 0.3746 0.2042 -0.2269 49958TIP3 H214980 3.828 8.632 13.832 0.4967 -0.0360 -1.2804 49959TIP3 OH214981 4.827 10.513 3.703 0.1554 0.0822 0.4652 49959TIP3 H114982 4.826 10.609 3.704 0.6931 0.0948 1.2885 49959TIP3 H214983 4.735 10.488 3.695 -0.1022 0.6784 1.3947 49960TIP3 OH214984 0.296 4.294 10.784 -0.6622 0.6906 0.3931 49960TIP3 H114985 0.260 4.343 10.858 -1.7277 0.2404 0.1855 49960TIP3 H214986 0.222 4.244 10.750 0.1933 -0.3817 0.0471 49961TIP3 OH214987 4.961 3.602 10.376 0.2602 0.4401 0.0994 49961TIP3 H114988 5.031 3.538 10.385 0.6541 0.9246 0.5098 49961TIP3 H214989 4.937 3.598 10.283 -0.2075 -0.8028 0.2578 49962TIP3 OH214990 2.300 5.686 13.976 -0.3708 0.0119 0.7505 49962TIP3 H114991 2.346 5.608 13.944 2.3221 1.5941 0.5283 49962TIP3 H214992 2.314 5.685 14.071 -0.6847 0.0338 0.8000 49963TIP3 OH214993 8.748 5.991 11.327 -0.7487 -0.4301 -0.1258 49963TIP3 H114994 8.657 6.018 11.313 -0.4732 0.5636 -0.0889 49963TIP3 H214995 8.743 5.919 11.389 -1.4343 0.4155 0.8167 49964TIP3 OH214996 8.981 7.741 4.364 -0.4739 1.1200 0.5964 49964TIP3 H114997 9.074 7.763 4.352 -0.2023 -0.2826 -0.0473 49964TIP3 H214998 8.965 7.756 4.457 0.4515 1.2038 0.7548 49965TIP3 OH214999 10.368 0.731 4.321 -0.0322 -0.0309 0.4660 49965TIP3 H115000 10.357 0.789 4.397 0.1077 -0.0367 0.4905 49965TIP3 H215001 10.366 0.789 4.245 -1.1287 -0.1200 0.4108 49966TIP3 OH215002 0.657 9.420 2.737 -0.0688 -0.2531 -0.3705 49966TIP3 H115003 0.595 9.441 2.807 -0.1833 1.9240 -1.0460 49966TIP3 H215004 0.607 9.367 2.675 -1.4057 1.6305 -1.0066 49967TIP3 OH215005 0.416 8.705 10.522 -0.0661 0.2084 0.2591 49967TIP3 H115006 0.419 8.794 10.488 0.4254 0.1562 0.1597 49967TIP3 H215007 0.431 8.714 10.616 0.4675 0.1898 0.1767 49968TIP3 OH215008 8.129 11.705 12.096 0.2930 0.1770 -0.2395 49968TIP3 H115009 8.123 11.736 12.186 0.8472 0.4819 -0.3007 49968TIP3 H215010 8.065 11.758 12.048 0.6314 0.6388 -0.1860 49969TIP3 OH215011 11.138 2.024 3.380 -0.4349 -1.0662 -0.0772 49969TIP3 H115012 11.219 1.973 3.382 0.1860 -0.1155 -0.1272 49969TIP3 H215013 11.125 2.046 3.288 -0.7176 -1.1603 -0.0613 49970TIP3 OH215014 6.580 10.882 1.135 0.1869 0.5055 0.1507 49970TIP3 H115015 6.566 10.911 1.045 -1.3043 2.1329 0.8487 49970TIP3 H215016 6.619 10.795 1.127 1.4306 1.2067 -2.0534 49971TIP3 OH215017 10.228 6.363 2.212 0.2764 0.2886 0.0693 49971TIP3 H115018 10.294 6.379 2.145 -0.1035 2.1148 0.0594 49971TIP3 H215019 10.279 6.345 2.291 0.7611 0.1690 -0.2628 49972TIP3 OH215020 1.352 9.658 1.297 0.6400 0.7709 -0.1981 49972TIP3 H115021 1.396 9.618 1.372 0.7393 0.9006 -0.1863 49972TIP3 H215022 1.362 9.752 1.310 0.4052 0.8003 -0.2253 49973TIP3 OH215023 10.715 11.352 11.078 0.5046 -0.1647 -0.7297 49973TIP3 H115024 10.714 11.407 11.000 -1.9699 -1.2346 -1.5715 49973TIP3 H215025 10.626 11.360 11.114 1.0997 -0.9872 1.0504 49974TIP3 OH215026 4.925 5.342 2.517 -0.5509 -0.1302 0.8056 49974TIP3 H115027 4.858 5.348 2.448 0.6877 0.2010 -0.4078 49974TIP3 H215028 5.004 5.377 2.476 0.4211 -0.7107 2.1411 49975TIP3 OH215029 6.226 8.679 4.985 -0.1032 -0.5179 -0.8403 49975TIP3 H115030 6.209 8.586 4.995 2.4911 -0.9329 0.8290 49975TIP3 H215031 6.264 8.706 5.069 -0.1376 1.8978 -1.5065 49976TIP3 OH215032 7.623 9.646 12.062 -0.2019 -0.4932 0.1426 49976TIP3 H115033 7.555 9.663 11.997 0.3051 -0.5817 -0.4090 49976TIP3 H215034 7.586 9.681 12.144 0.6072 3.0118 -0.8254 49977TIP3 OH215035 5.940 3.835 12.499 -0.6191 0.5001 -0.2875 49977TIP3 H115036 5.954 3.802 12.588 -0.3331 1.4523 0.0400 49977TIP3 H215037 6.009 3.794 12.447 -2.1526 -1.8941 -0.6078 49978TIP3 OH215038 11.498 3.114 10.337 -0.7609 -0.3786 0.2154 49978TIP3 H115039 11.410 3.079 10.346 -1.2390 1.0577 1.5873 49978TIP3 H215040 11.485 3.207 10.321 0.4934 -0.4251 -1.2521 49979TIP3 OH215041 9.699 1.616 12.095 0.6747 -0.4589 -0.0407 49979TIP3 H115042 9.679 1.532 12.056 0.8147 -0.3159 -0.4222 49979TIP3 H215043 9.794 1.615 12.107 0.7679 -0.0698 -0.7145 49980TIP3 OH215044 10.948 6.125 0.382 -0.1474 -0.8379 0.0958 49980TIP3 H115045 10.875 6.080 0.339 1.0346 -1.5317 -1.2279 49980TIP3 H215046 11.026 6.091 0.340 0.8900 1.3664 0.0754 49981TIP3 OH215047 1.597 5.643 9.738 -0.0567 -0.6468 0.6709 49981TIP3 H115048 1.550 5.594 9.671 0.6026 -1.6152 0.8954 49981TIP3 H215049 1.662 5.694 9.689 0.4217 -1.3507 0.5458 49982TIP3 OH215050 6.361 8.654 3.414 0.0714 0.2301 0.7025 49982TIP3 H115051 6.350 8.587 3.481 -1.7882 0.4694 0.6748 49982TIP3 H215052 6.298 8.722 3.437 0.9825 1.3621 -0.0278 49983TIP3 OH215053 8.151 6.714 11.933 -0.4091 -0.7439 -0.4820 49983TIP3 H115054 8.086 6.661 11.887 -1.2811 0.6168 -0.8690 49983TIP3 H215055 8.222 6.726 11.870 -0.6110 -0.7113 -0.7016 49984TIP3 OH215056 11.982 4.595 4.316 -0.0964 -0.4587 0.1986 49984TIP3 H115057 12.075 4.599 4.339 -0.3302 1.9814 0.9931 49984TIP3 H215058 11.976 4.640 4.232 -0.5149 -0.8616 0.0118 49985TIP3 OH215059 7.814 3.425 3.288 0.1475 0.0495 0.6332 49985TIP3 H115060 7.837 3.465 3.372 -2.1322 0.7705 0.9896 49985TIP3 H215061 7.789 3.335 3.310 -2.0604 0.7128 1.0549 49986TIP3 OH215062 10.233 4.930 12.555 -0.0085 0.1606 0.1044 49986TIP3 H115063 10.167 4.863 12.572 0.1331 -0.0413 -0.1430 49986TIP3 H215064 10.308 4.904 12.608 -0.3624 0.7632 0.9282 49987TIP3 OH215065 11.867 8.741 0.329 -0.2910 -0.1493 0.5721 49987TIP3 H115066 11.918 8.726 0.249 -1.2402 -0.8570 0.0816 49987TIP3 H215067 11.880 8.661 0.380 -0.0419 0.1188 0.9304 49988TIP3 OH215068 9.160 10.733 9.185 0.1869 0.1099 -0.1568 49988TIP3 H115069 9.242 10.698 9.152 -0.5729 -2.5257 0.4202 49988TIP3 H215070 9.093 10.678 9.144 -1.0535 0.0525 1.8160 49989TIP3 OH215071 1.257 0.254 2.855 -0.0214 0.3875 -0.0286 49989TIP3 H115072 1.316 0.295 2.917 0.9628 2.2387 -2.0309 49989TIP3 H215073 1.200 0.325 2.825 -1.9387 -0.9163 0.3363 49990TIP3 OH215074 2.735 0.635 3.998 -0.7007 -0.0453 0.5292 49990TIP3 H115075 2.799 0.688 4.046 -0.3999 0.0460 0.0386 49990TIP3 H215076 2.692 0.582 4.065 0.2924 -0.5285 0.7990 49991TIP3 OH215077 7.988 4.352 11.953 -0.2751 -0.4466 -0.5553 49991TIP3 H115078 7.981 4.436 11.907 -0.7972 -1.6218 -2.7836 49991TIP3 H215079 8.007 4.289 11.884 -0.2158 -2.2214 1.0137 49992TIP3 OH215080 3.373 3.562 0.878 -0.4392 0.1600 0.0660 49992TIP3 H115081 3.358 3.576 0.972 1.5442 -1.8826 0.7728 49992TIP3 H215082 3.426 3.636 0.850 -2.4655 1.6962 0.0841 49993TIP3 OH215083 10.239 10.217 8.614 0.4350 0.4218 -0.6283 49993TIP3 H115084 10.151 10.254 8.605 0.1782 0.5331 1.6532 49993TIP3 H215085 10.227 10.123 8.609 -0.1487 0.3356 1.4301 49994TIP3 OH215086 0.154 10.675 2.808 -0.4473 0.3401 -0.2245 49994TIP3 H115087 0.171 10.638 2.894 -0.8729 -2.1784 -1.1566 49994TIP3 H215088 0.059 10.688 2.806 -0.5036 -0.0892 -0.4785 49995TIP3 OH215089 1.198 4.896 2.985 -0.1633 0.2352 -0.0246 49995TIP3 H115090 1.122 4.850 3.021 -0.1475 1.2827 1.4522 49995TIP3 H215091 1.181 4.900 2.891 -0.4902 -2.1211 -0.1351 49996TIP3 OH215092 0.500 11.906 2.181 -0.3452 0.6774 0.0938 49996TIP3 H115093 0.569 11.963 2.214 0.3058 0.3622 -0.6832 49996TIP3 H215094 0.467 11.861 2.259 -1.3874 2.6338 0.8231 49997TIP3 OH215095 3.226 11.560 13.065 0.3945 -0.5276 -0.1304 49997TIP3 H115096 3.273 11.639 13.037 0.7733 -0.4688 0.6519 49997TIP3 H215097 3.139 11.569 13.027 0.4873 0.1957 -0.1792 49998TIP3 OH215098 12.132 10.602 10.248 0.7768 -0.1981 -0.1552 49998TIP3 H115099 12.225 10.581 10.239 0.9967 0.0830 1.1835 49998TIP3 H215100 12.087 10.535 10.197 1.6597 -1.2625 0.4198 49999TIP3 OH215101 11.508 5.862 13.189 -0.1109 0.4868 0.1751 49999TIP3 H115102 11.549 5.813 13.118 0.2018 0.1981 0.5441 49999TIP3 H215103 11.429 5.813 13.210 0.6657 -0.4096 1.1591 50000TIP3 OH215104 4.841 8.873 10.901 0.0537 0.1964 -0.3127 50000TIP3 H115105 4.777 8.890 10.970 0.1651 1.9492 -0.5982 50000TIP3 H215106 4.926 8.877 10.945 0.2312 2.9452 -0.7510 50001TIP3 OH215107 0.784 9.003 2.817 0.0421 0.1462 0.0372 50001TIP3 H115108 0.804 9.044 2.901 0.1366 1.1946 -0.4877 50001TIP3 H215109 0.764 9.075 2.758 -1.7746 -0.6507 -0.4159 50002TIP3 OH215110 3.967 10.827 11.468 0.1914 0.2101 0.0432 50002TIP3 H115111 3.990 10.735 11.458 -0.8480 0.0682 -1.4944 50002TIP3 H215112 4.037 10.864 11.521 1.1998 -1.2435 -0.2196 50003TIP3 OH215113 1.093 6.061 3.518 0.6098 0.5480 0.2138 50003TIP3 H115114 1.151 6.137 3.521 1.5750 -0.1409 -0.6564 50003TIP3 H215115 1.151 5.986 3.515 -0.3373 -0.2130 0.3423 50004TIP3 OH215116 5.584 2.902 11.856 0.0289 0.9007 -0.5745 50004TIP3 H115117 5.526 2.945 11.918 -0.8111 -0.7081 -0.1809 50004TIP3 H215118 5.525 2.863 11.791 0.8025 1.0820 -1.4133 50005TIP3 OH215119 1.037 8.150 3.397 -0.4674 0.2936 -0.5109 50005TIP3 H115120 1.019 8.092 3.470 0.6027 -1.5624 -1.6446 50005TIP3 H215121 1.122 8.189 3.417 -1.7320 2.5553 0.8481 50006TIP3 OH215122 11.414 11.754 4.395 -0.1861 -0.1855 -0.5681 50006TIP3 H115123 11.352 11.683 4.415 1.2466 -1.3575 -0.1148 50006TIP3 H215124 11.450 11.730 4.310 -0.3005 0.4667 -0.8048 50007TIP3 OH215125 10.390 12.108 10.226 -0.1806 -0.2257 -0.0051 50007TIP3 H115126 10.441 12.026 10.227 -0.2234 -0.2609 -0.4459 50007TIP3 H215127 10.352 12.113 10.313 -1.5222 -1.5334 -0.4645 50008TIP3 OH215128 3.320 0.260 3.015 -0.0997 -0.2957 -0.0125 50008TIP3 H115129 3.374 0.210 3.075 0.2628 0.9171 0.7010 50008TIP3 H215130 3.274 0.324 3.070 -0.3299 0.3465 -0.9184 50009TIP3 OH215131 8.490 1.917 5.574 0.4445 0.4798 -0.6136 50009TIP3 H115132 8.495 2.013 5.578 -0.8762 0.5644 -0.2048 50009TIP3 H215133 8.399 1.898 5.598 0.7038 -0.8830 -0.6631 50010TIP3 OH215134 4.846 5.968 10.690 -0.1849 0.6640 -0.1351 50010TIP3 H115135 4.888 6.000 10.610 2.1364 -0.0949 0.7193 50010TIP3 H215136 4.762 5.933 10.660 -0.3173 2.2949 -1.8961 50011TIP3 OH215137 4.902 0.608 9.571 0.0740 -0.1577 0.1315 50011TIP3 H115138 4.828 0.550 9.586 -0.5767 0.8941 1.1914 50011TIP3 H215139 4.928 0.637 9.659 -0.7737 2.5066 -0.3812 50012TIP3 OH215140 2.154 5.863 0.271 -0.1467 -0.1901 0.0028 50012TIP3 H115141 2.221 5.922 0.306 -0.2046 -0.4602 0.5797 50012TIP3 H215142 2.073 5.892 0.311 0.2121 -2.4328 2.6605 50013TIP3 OH215143 11.928 6.366 3.979 0.2654 -0.2853 0.2673 50013TIP3 H115144 11.880 6.446 3.997 -0.8181 -1.1364 1.3570 50013TIP3 H215145 11.879 6.324 3.908 -0.5077 -1.0425 1.2225 50014TIP3 OH215146 0.243 8.828 11.776 -0.1494 0.1222 0.3708 50014TIP3 H115147 0.206 8.915 11.792 -1.0035 -0.4980 2.0259 50014TIP3 H215148 0.167 8.771 11.766 0.3820 -0.6071 0.4196 50015TIP3 OH215149 8.795 11.342 13.108 -0.2883 0.5297 0.1614 50015TIP3 H115150 8.755 11.376 13.028 -0.4843 1.3163 0.5883 50015TIP3 H215151 8.876 11.392 13.117 0.3496 -0.4035 -0.1923 50016TIP3 OH215152 5.890 3.091 0.728 0.2206 -0.5181 -0.7758 50016TIP3 H115153 5.903 3.012 0.675 -1.0620 -0.8281 -0.6401 50016TIP3 H215154 5.840 3.061 0.803 -3.0082 0.9244 -2.1864 50017TIP3 OH215155 11.733 8.710 14.019 0.6051 0.5993 0.2358 50017TIP3 H115156 11.645 8.747 14.007 0.5891 0.5852 0.3096 50017TIP3 H215157 11.729 8.626 13.974 -0.1290 -0.4459 2.1366 50018TIP3 OH215158 12.128 8.804 4.088 -0.2105 0.0764 -0.1161 50018TIP3 H115159 12.138 8.741 4.160 0.8916 -0.0294 -0.3564 50018TIP3 H215160 12.033 8.811 4.077 -0.4983 1.0743 2.2160 50019TIP3 OH215161 12.186 1.973 1.561 0.4997 -0.1634 -0.0341 50019TIP3 H115162 12.099 2.004 1.585 0.0016 -2.2877 1.2045 50019TIP3 H215163 12.217 1.926 1.638 2.9250 0.8021 -0.3199 50020TIP3 OH215164 4.151 9.084 12.147 0.2903 0.6149 0.3441 50020TIP3 H115165 4.146 9.120 12.058 -2.3515 -3.9297 -1.7066 50020TIP3 H215166 4.085 9.131 12.196 1.0108 2.4578 -0.3771 50021TIP3 OH215167 7.223 11.618 14.149 -0.0045 0.0063 0.4388 50021TIP3 H115168 7.145 11.668 14.124 -0.9506 -1.3967 0.4514 50021TIP3 H215169 7.193 11.563 14.222 1.5995 1.0091 1.9225 50022TIP3 OH215170 8.454 1.513 11.019 -0.2315 0.2186 -0.0752 50022TIP3 H115171 8.459 1.524 10.924 -3.6365 1.2730 -0.2569 50022TIP3 H215172 8.482 1.422 11.034 -1.4523 -0.6220 -2.3445 50023TIP3 OH215173 1.190 5.646 1.194 -0.1176 0.0734 0.6241 50023TIP3 H115174 1.247 5.632 1.119 1.5698 -1.9058 2.1349 50023TIP3 H215175 1.114 5.693 1.159 0.9755 -0.0134 -2.0977 50024TIP3 OH215176 0.052 11.309 3.805 0.1387 0.1383 -0.1197 50024TIP3 H115177 12.247 11.376 3.789 0.0372 0.2304 0.6429 50024TIP3 H215178 0.007 11.226 3.784 -0.1956 0.2064 0.3262 50025TIP3 OH215179 5.854 0.669 0.830 0.4015 -0.2291 0.0276 50025TIP3 H115180 5.944 0.640 0.840 1.9685 3.4387 -1.7746 50025TIP3 H215181 5.819 0.669 0.919 2.3001 -1.2137 0.8427 50026TIP3 OH215182 6.378 5.593 13.856 -0.0397 0.2109 0.2133 50026TIP3 H115183 6.384 5.645 13.775 -0.8246 0.6290 0.4102 50026TIP3 H215184 6.291 5.613 13.890 0.0415 -0.4648 0.8283 50027TIP3 OH215185 6.323 4.971 0.101 -0.1607 -0.2049 -0.0876 50027TIP3 H115186 6.343 5.059 0.130 -1.2441 0.5916 -1.6111 50027TIP3 H215187 6.362 4.964 0.014 -0.0713 -1.2418 0.0136 50028TIP3 OH215188 4.803 11.502 0.041 0.7500 -0.2096 -0.0802 50028TIP3 H115189 4.833 11.590 0.066 3.5418 -1.1780 0.3355 50028TIP3 H215190 4.711 11.501 0.065 0.9659 2.1611 1.2125 50029TIP3 OH215191 11.255 3.961 3.461 0.0681 0.5118 -0.1507 50029TIP3 H115192 11.176 3.981 3.410 -0.4173 1.4612 0.9229 50029TIP3 H215193 11.265 4.035 3.520 0.9413 -0.2766 0.7358 50030TIP3 OH215194 2.699 11.381 0.531 0.7498 0.2344 0.3449 50030TIP3 H115195 2.626 11.323 0.555 0.3394 0.8337 0.5959 50030TIP3 H215196 2.777 11.331 0.552 0.4088 -0.3291 0.3052 50031TIP3 OH215197 6.051 1.035 8.735 -0.0499 -0.1208 0.2803 50031TIP3 H115198 6.017 0.958 8.689 1.4323 -0.5707 -0.1359 50031TIP3 H215199 6.146 1.030 8.722 0.0369 2.1724 -0.3856 50032TIP3 OH215200 4.374 11.639 1.318 -0.1824 -0.0139 -0.9459 50032TIP3 H115201 4.350 11.692 1.395 1.0040 -1.0014 0.1502 50032TIP3 H215202 4.362 11.549 1.347 2.5249 -0.4856 -1.0835 50033TIP3 OH215203 2.404 8.998 1.252 -0.1306 0.0779 -0.5036 50033TIP3 H115204 2.443 8.922 1.208 -3.3158 -1.4965 -0.8576 50033TIP3 H215205 2.445 8.999 1.338 2.8065 0.3900 -1.7794 50034TIP3 OH215206 4.372 11.298 10.989 0.0677 -0.0057 -0.3773 50034TIP3 H115207 4.354 11.296 11.083 1.2053 -0.1008 -0.1415 50034TIP3 H215208 4.320 11.226 10.953 0.0112 -0.2883 0.2541 50035TIP3 OH215209 6.690 6.128 13.177 0.1747 0.4540 -0.0979 50035TIP3 H115210 6.662 6.172 13.096 0.0624 0.7620 0.1086 50035TIP3 H215211 6.642 6.045 13.177 -0.6975 0.9533 0.2249 50036TIP3 OH215212 1.510 1.007 11.618 -0.5970 0.1940 0.4792 50036TIP3 H115213 1.542 1.068 11.683 0.0973 0.3844 -0.0363 50036TIP3 H215214 1.429 0.972 11.656 -0.1743 0.2525 1.4663 50037TIP3 OH215215 0.410 7.162 0.426 -0.3466 -0.1407 0.0131 50037TIP3 H115216 0.447 7.136 0.511 -1.4395 -0.0415 0.5305 50037TIP3 H215217 0.369 7.247 0.443 0.3840 0.4202 -0.8934 50038TIP3 OH215218 11.912 6.810 12.880 0.5808 -0.2871 -0.4799 50038TIP3 H115219 11.946 6.875 12.818 -0.0470 2.6592 2.0094 50038TIP3 H215220 11.817 6.815 12.870 0.5362 -1.6085 -0.9175 50039TIP3 OH215221 7.408 1.695 2.591 0.0379 -0.0490 -0.1904 50039TIP3 H115222 7.334 1.636 2.575 0.3485 -0.5531 0.1837 50039TIP3 H215223 7.432 1.678 2.682 0.6774 0.0351 -0.3409 50040TIP3 OH215224 9.310 3.207 9.600 -0.2474 0.2585 -0.4792 50040TIP3 H115225 9.231 3.240 9.556 -0.8299 -1.3010 -0.6564 50040TIP3 H215226 9.293 3.114 9.613 1.4618 -0.0449 -0.2477 50041TIP3 OH215227 9.084 9.039 3.333 -0.1699 0.4266 -0.0191 50041TIP3 H115228 9.050 8.978 3.268 -0.3992 -0.5106 0.9444 50041TIP3 H215229 9.016 9.107 3.339 0.3370 1.0847 -1.4823 50042TIP3 OH215230 3.725 8.043 10.207 -0.3492 0.3980 -0.3989 50042TIP3 H115231 3.711 8.134 10.234 1.9030 0.6382 0.2261 50042TIP3 H215232 3.736 7.995 10.289 -0.3877 -0.2103 -0.7476 50043TIP3 OH215233 11.518 12.192 9.676 -0.0605 0.0395 0.2179 50043TIP3 H115234 11.517 12.200 9.771 1.1633 1.7137 0.1336 50043TIP3 H215235 11.542 0.018 9.644 0.0371 -0.5948 -1.6077 50044TIP3 OH215236 0.920 3.610 13.308 0.0352 0.2588 -0.0747 50044TIP3 H115237 0.986 3.623 13.375 -0.2240 0.4666 0.1395 50044TIP3 H215238 0.836 3.620 13.353 -0.1596 -0.7189 -0.1961 50045TIP3 OH215239 11.707 7.530 8.230 0.2883 -0.1021 -0.2382 50045TIP3 H115240 11.763 7.585 8.286 -0.2660 -0.1582 0.3855 50045TIP3 H215241 11.756 7.520 8.149 0.3601 1.4274 -0.4179 50046TIP3 OH215242 5.094 1.423 3.434 -0.0764 0.4803 0.7220 50046TIP3 H115243 5.109 1.514 3.407 0.2862 0.0939 -0.4304 50046TIP3 H215244 5.001 1.408 3.417 0.2679 0.0606 -0.9440 50047TIP3 OH215245 7.413 11.742 0.262 -0.0402 -0.5021 0.1827 50047TIP3 H115246 7.330 11.695 0.270 -0.3431 -0.5132 -2.2408 50047TIP3 H215247 7.450 11.712 0.178 1.4390 1.0062 0.2416 50048TIP3 OH215248 7.582 10.727 5.698 0.2945 -0.3436 0.2901 50048TIP3 H115249 7.655 10.668 5.681 -0.6128 -0.8764 -2.3182 50048TIP3 H215250 7.622 10.814 5.699 0.9758 -0.5909 -1.5154 50049TIP3 OH215251 10.580 0.710 11.524 0.2081 0.1270 -0.1256 50049TIP3 H115252 10.659 0.660 11.505 -0.2360 -0.6290 -0.0180 50049TIP3 H215253 10.596 0.750 11.609 -0.1450 -1.3304 0.6549 50050TIP3 OH215254 9.305 7.924 3.459 0.8693 -0.1203 0.3503 50050TIP3 H115255 9.383 7.873 3.480 0.9758 0.3230 1.0347 50050TIP3 H215256 9.244 7.907 3.531 0.1063 -0.9043 -0.4508 50051TIP3 OH215257 9.730 2.821 11.190 -0.0056 0.0477 0.1562 50051TIP3 H115258 9.666 2.853 11.127 -0.5142 -1.0984 0.0550 50051TIP3 H215259 9.811 2.812 11.140 -0.2397 -0.2264 -0.1785 50052TIP3 OH215260 0.163 10.755 1.826 -0.0616 0.6552 -0.0077 50052TIP3 H115261 0.200 10.834 1.786 1.6712 -1.0556 -2.0436 50052TIP3 H215262 0.214 10.743 1.907 1.1783 0.5277 -0.7707 50053TIP3 OH215263 9.087 9.465 10.245 0.2038 -0.0424 -0.5773 50053TIP3 H115264 9.011 9.450 10.301 -0.7855 0.7348 -1.6603 50053TIP3 H215265 9.087 9.391 10.184 -0.7409 0.8487 -1.6882 50054TIP3 OH215266 10.103 11.301 3.015 0.1551 0.5815 -0.9496 50054TIP3 H115267 10.071 11.342 3.095 0.2798 -1.8348 0.4272 50054TIP3 H215268 10.030 11.307 2.954 -1.4407 -0.9756 0.6904 50055TIP3 OH215269 0.309 11.913 9.917 0.3051 -0.0699 -0.0967 50055TIP3 H115270 0.361 11.896 9.837 1.1669 -1.3258 0.6770 50055TIP3 H215271 0.269 11.828 9.937 2.3516 -0.6183 2.3054 50056TIP3 OH215272 10.918 5.563 0.672 -0.5335 -0.1473 -0.1110 50056TIP3 H115273 11.000 5.600 0.703 -1.0097 1.6177 -0.8143 50056TIP3 H215274 10.855 5.635 0.679 -1.6660 -0.9971 -1.0460 50057TIP3 OH215275 11.983 11.243 0.649 0.0703 0.3902 -0.2791 50057TIP3 H115276 12.008 11.226 0.740 -2.0779 1.1792 0.5225 50057TIP3 H215277 11.956 11.157 0.615 -0.0613 0.2533 0.1595 50058TIP3 OH215278 12.026 3.497 0.485 -0.0696 -0.3118 0.5337 50058TIP3 H115279 11.967 3.482 0.411 -0.1290 -0.6633 0.6460 50058TIP3 H215280 12.092 3.429 0.476 2.0381 1.8132 -1.2558 50059TIP3 OH215281 5.382 3.576 0.608 0.1493 -0.8327 0.2600 50059TIP3 H115282 5.298 3.538 0.633 -0.1913 -0.2716 -0.0062 50059TIP3 H215283 5.389 3.656 0.661 -0.4628 0.2323 -1.2141 50060TIP3 OH215284 6.083 9.196 9.964 0.2843 -0.3487 -0.2353 50060TIP3 H115285 6.123 9.262 10.022 0.4254 -1.1349 0.5788 50060TIP3 H215286 5.996 9.180 10.001 0.5637 -1.2220 0.0662 50061TIP3 OH215287 0.543 8.498 2.992 -0.1374 -0.4553 0.1567 50061TIP3 H115288 0.514 8.583 3.025 0.9000 -0.0118 -0.0462 50061TIP3 H215289 0.463 8.457 2.960 -0.7526 0.1740 0.8337 50062TIP3 OH215290 10.907 11.855 10.150 -0.3819 -0.5450 0.0903 50062TIP3 H115291 10.939 11.914 10.081 0.4450 0.3775 1.2211 50062TIP3 H215292 10.816 11.880 10.162 -0.4687 -0.5562 -0.5076 50063TIP3 OH215293 0.420 5.817 11.553 -0.0048 -0.7362 -0.2598 50063TIP3 H115294 0.401 5.747 11.492 1.1638 -0.7072 -0.6774 50063TIP3 H215295 0.417 5.897 11.500 0.5720 -0.6681 -0.1950 50064TIP3 OH215296 1.446 2.423 3.172 -0.4541 0.3766 1.1536 50064TIP3 H115297 1.416 2.385 3.090 2.9120 2.1133 -1.1385 50064TIP3 H215298 1.372 2.474 3.204 -1.6727 0.2230 -1.1905 50065TIP3 OH215299 3.300 6.050 11.304 0.6775 -0.4215 0.1282 50065TIP3 H115300 3.221 6.062 11.252 1.0094 0.9954 -0.0946 50065TIP3 H215301 3.371 6.046 11.241 1.1503 1.8946 0.4083 50066TIP3 OH215302 6.623 8.409 3.960 -0.1366 -0.2633 0.4181 50066TIP3 H115303 6.695 8.387 4.020 1.1871 2.1070 -0.1652 50066TIP3 H215304 6.586 8.490 3.996 1.0829 1.5846 -2.1149 50067TIP3 OH215305 1.432 1.835 4.527 -0.0954 -0.6777 0.6396 50067TIP3 H115306 1.468 1.771 4.467 -1.3547 0.5511 -1.5338 50067TIP3 H215307 1.410 1.784 4.606 0.5121 -2.5518 -0.3468 50068TIP3 OH215308 6.233 11.956 4.586 -0.0443 -0.1245 -0.8557 50068TIP3 H115309 6.164 11.890 4.595 0.8302 -1.1169 -1.2307 50068TIP3 H215310 6.222 12.012 4.662 -1.5073 -0.0250 -1.1067 50069TIP3 OH215311 3.478 2.801 13.242 -0.0299 -0.5309 -0.1413 50069TIP3 H115312 3.421 2.870 13.210 2.0701 1.2199 -0.3417 50069TIP3 H215313 3.551 2.799 13.180 0.5491 -2.1054 0.5333 50070TIP3 OH215314 10.647 0.721 9.201 -0.2952 0.1780 0.4454 50070TIP3 H115315 10.602 0.804 9.183 -0.3750 0.2477 0.9753 50070TIP3 H215316 10.602 0.658 9.145 -0.3081 0.4679 0.1199 50071TIP3 OH215317 4.497 7.330 2.425 -0.3618 -0.1290 -0.2107 50071TIP3 H115318 4.438 7.324 2.500 0.2465 0.8808 0.3637 50071TIP3 H215319 4.489 7.420 2.395 0.0194 -0.3022 -0.8611 50072TIP3 OH215320 10.349 4.530 3.086 0.5453 0.3109 0.3930 50072TIP3 H115321 10.384 4.510 3.173 1.5787 -1.1879 -0.3314 50072TIP3 H215322 10.422 4.516 3.026 0.2074 2.4816 -0.6538 50073TIP3 OH215323 2.109 3.393 13.984 0.5899 0.0124 0.3749 50073TIP3 H115324 2.124 3.363 13.895 -0.5518 0.8824 -0.1283 50073TIP3 H215325 2.196 3.390 14.025 0.9343 -1.4734 -0.4010 50074TIP3 OH215326 0.355 8.163 9.681 0.3649 -0.1474 -0.6715 50074TIP3 H115327 0.299 8.218 9.735 0.2178 -0.0342 -0.9397 50074TIP3 H215328 0.300 8.137 9.608 0.0620 -1.6238 0.0457 50075TIP3 OH215329 3.147 2.610 1.560 0.1289 0.1365 0.2701 50075TIP3 H115330 3.081 2.545 1.582 0.1461 -0.3893 -1.0846 50075TIP3 H215331 3.228 2.559 1.549 0.3238 0.4914 0.0156 50076TIP3 OH215332 4.876 2.769 3.155 -0.0886 0.1873 0.6949 50076TIP3 H115333 4.792 2.809 3.176 -0.0264 0.7610 -0.1057 50076TIP3 H215334 4.887 2.700 3.221 -1.0426 0.2997 0.9869 50077TIP3 OH215335 0.300 6.750 9.895 0.0858 0.0911 0.0902 50077TIP3 H115336 0.382 6.799 9.899 -0.7533 1.6225 -0.7413 50077TIP3 H215337 0.232 6.816 9.879 -1.4143 -1.0394 1.3626 50078TIP3 OH215338 9.771 2.441 4.766 -0.0679 0.3876 -0.1913 50078TIP3 H115339 9.826 2.481 4.834 1.7507 1.5995 -2.2240 50078TIP3 H215340 9.816 2.359 4.745 -0.6670 -0.0223 0.1213 50079TIP3 OH215341 0.431 6.940 2.348 0.4873 -0.5908 0.3787 50079TIP3 H115342 0.399 6.958 2.437 1.3190 -0.1734 0.5982 50079TIP3 H215343 0.358 6.894 2.306 -1.4603 2.4606 0.0844 50080TIP3 OH215344 0.092 0.574 2.420 -0.2059 0.2595 -0.2429 50080TIP3 H115345 0.158 0.560 2.487 -0.6252 1.4129 0.4429 50080TIP3 H215346 0.101 0.499 2.361 -0.7388 -1.4788 1.8122 50081TIP3 OH215347 2.677 8.570 0.864 -0.0137 -0.3999 -0.4506 50081TIP3 H115348 2.610 8.629 0.829 0.0963 -0.3260 -0.5357 50081TIP3 H215349 2.651 8.483 0.833 -0.3934 -0.4489 0.0027 50082TIP3 OH215350 10.795 8.320 11.451 -0.2048 -0.2345 -0.0133 50082TIP3 H115351 10.800 8.356 11.362 -0.9341 -2.0714 -0.8303 50082TIP3 H215352 10.712 8.272 11.453 -0.2236 -0.1696 1.6895 50083TIP3 OH215353 4.480 10.218 4.996 0.3951 0.0772 -0.2733 50083TIP3 H115354 4.523 10.293 5.037 0.3201 0.1221 -0.2768 50083TIP3 H215355 4.552 10.164 4.963 0.4482 1.3245 -2.4038 50084TIP3 OH215356 0.255 9.696 12.461 -0.0138 -0.6911 0.0064 50084TIP3 H115357 0.257 9.608 12.497 0.5609 -0.0622 1.5975 50084TIP3 H215358 0.286 9.752 12.532 0.6428 0.6866 -1.3021 50085TIP3 OH215359 2.083 0.198 9.414 0.9631 0.2183 0.2928 50085TIP3 H115360 2.165 0.153 9.397 1.2914 0.0515 2.1093 50085TIP3 H215361 2.027 0.133 9.455 0.1011 0.4698 -0.4643 50086TIP3 OH215362 3.386 7.086 13.080 -0.1618 -0.1722 -0.0767 50086TIP3 H115363 3.382 7.079 12.985 -0.3394 1.1887 -0.1878 50086TIP3 H215364 3.306 7.134 13.104 -0.6363 -1.3733 0.8697 50087TIP3 OH215365 11.023 8.828 1.852 0.2401 -0.1930 0.0084 50087TIP3 H115366 10.982 8.914 1.856 0.3867 -0.1482 2.3022 50087TIP3 H215367 11.113 8.843 1.880 0.3277 -1.0391 0.2149 50088TIP3 OH215368 4.938 6.860 9.835 0.1353 -0.0480 0.1852 50088TIP3 H115369 5.013 6.864 9.777 0.9076 0.8808 1.2051 50088TIP3 H215370 4.919 6.766 9.843 0.7600 -0.2505 -0.6054 50089TIP3 OH215371 11.827 8.517 8.538 0.3560 -0.2449 -0.1866 50089TIP3 H115372 11.867 8.434 8.510 -0.7118 -0.5577 -0.8518 50089TIP3 H215373 11.881 8.585 8.497 -0.5277 -0.6771 -2.1676 50090TIP3 OH215374 5.044 10.996 13.019 0.0795 0.0628 0.5193 50090TIP3 H115375 5.019 10.935 13.089 -0.6682 -0.1133 0.1128 50090TIP3 H215376 4.962 11.017 12.976 0.4828 0.5008 -0.0436 50091TIP3 OH215377 7.380 2.538 2.420 -0.2354 -0.4445 0.2975 50091TIP3 H115378 7.440 2.613 2.414 -0.9490 0.0959 -0.1630 50091TIP3 H215379 7.372 2.522 2.514 -1.2694 1.0492 0.4945 50092TIP3 OH215380 10.664 2.791 3.326 -0.0269 0.4428 -0.0402 50092TIP3 H115381 10.594 2.843 3.286 1.0741 2.2903 0.3001 50092TIP3 H215382 10.703 2.744 3.253 -2.0357 -1.1979 -0.1297 50093TIP3 OH215383 2.403 6.990 12.101 -0.0852 -0.4437 -0.0656 50093TIP3 H115384 2.433 6.901 12.080 1.5839 -0.1916 1.0982 50093TIP3 H215385 2.462 7.019 12.170 0.1328 2.0071 -1.1949 50094TIP3 OH215386 6.240 0.040 2.715 0.0404 -0.1795 -0.0861 50094TIP3 H115387 6.240 12.209 2.739 2.0503 -0.6010 -1.4648 50094TIP3 H215388 6.253 0.041 2.621 -2.9554 1.5059 -0.6115 50095TIP3 OH215389 1.018 9.652 9.587 0.0396 0.2652 0.5181 50095TIP3 H115390 1.046 9.729 9.537 1.3246 -0.4647 0.0912 50095TIP3 H215391 1.015 9.581 9.523 -0.8160 -0.1335 0.9744 50096TIP3 OH215392 6.924 3.240 10.419 0.4102 -0.6256 -0.3578 50096TIP3 H115393 6.835 3.205 10.428 -0.5804 1.7925 0.0933 50096TIP3 H215394 6.943 3.278 10.504 0.7355 1.3257 -1.2579 50097TIP3 OH215395 0.776 0.011 2.398 -0.5094 0.1537 -0.5908 50097TIP3 H115396 0.747 0.096 2.364 -1.9427 -0.6236 -1.4034 50097TIP3 H215397 0.852 12.250 2.346 1.2705 1.9130 1.0990 50098TIP3 OH215398 4.936 3.291 13.370 -0.0626 -0.2696 0.2973 50098TIP3 H115399 4.907 3.247 13.450 0.0074 -1.2231 -0.1938 50098TIP3 H215400 4.979 3.223 13.319 1.1703 0.6517 0.0581 50099TIP3 OH215401 11.607 0.203 11.413 -0.2870 -0.0759 -0.3525 50099TIP3 H115402 11.512 0.196 11.411 -0.2401 -1.7514 0.7970 50099TIP3 H215403 11.638 0.132 11.357 0.3010 0.5035 -0.7860 50100TIP3 OH215404 11.833 5.776 3.210 0.5007 -0.1760 0.1365 50100TIP3 H115405 11.874 5.850 3.255 0.9603 -1.0046 1.1245 50100TIP3 H215406 11.907 5.723 3.179 0.2037 -0.8588 0.5505 50101TIP3 OH215407 7.600 2.639 3.868 0.5228 0.5811 -0.8626 50101TIP3 H115408 7.640 2.564 3.913 1.8750 1.3080 -0.7807 50101TIP3 H215409 7.534 2.601 3.810 0.2689 -0.5543 0.1334 50102TIP3 OH215410 0.628 7.588 12.795 -0.0011 -0.2354 -0.4014 50102TIP3 H115411 0.671 7.503 12.805 1.0005 0.2083 -0.8066 50102TIP3 H215412 0.699 7.648 12.771 -0.7881 0.5991 -0.6842 50103TIP3 OH215413 11.548 0.179 0.241 0.6583 -0.1900 -0.2818 50103TIP3 H115414 11.617 0.113 0.249 -0.3888 -1.1901 1.1129 50103TIP3 H215415 11.584 0.257 0.284 1.3626 -0.3108 -0.6412 50104TIP3 OH215416 3.843 0.171 3.639 -0.6311 -0.0833 -0.2532 50104TIP3 H115417 3.909 0.200 3.703 -0.0090 -2.1425 0.1259 50104TIP3 H215418 3.844 0.239 3.572 1.0022 0.5669 0.3546 50105TIP3 OH215419 2.716 5.661 12.316 -0.2201 0.2589 -0.0273 50105TIP3 H115420 2.648 5.644 12.382 -0.3698 1.2769 0.0943 50105TIP3 H215421 2.692 5.604 12.243 -0.4196 -0.4114 0.5415 50106TIP3 OH215422 8.192 11.000 13.417 -0.2471 0.7682 0.4992 50106TIP3 H115423 8.161 11.081 13.377 -1.1748 -0.5100 -1.5269 50106TIP3 H215424 8.114 10.944 13.420 1.1754 -1.6466 -2.4154 50107TIP3 OH215425 2.252 11.487 9.907 0.3456 -0.4571 -0.2681 50107TIP3 H115426 2.287 11.478 9.996 -0.9836 1.3060 0.4997 50107TIP3 H215427 2.326 11.519 9.856 0.7100 0.1336 0.6025 50108TIP3 OH215428 7.478 1.104 4.390 0.3062 -0.0913 0.0704 50108TIP3 H115429 7.461 1.154 4.310 -0.1477 -0.9742 -0.3961 50108TIP3 H215430 7.573 1.111 4.402 0.1816 1.4450 0.4037 50109TIP3 OH215431 1.530 2.097 1.297 -0.3100 -0.0050 -0.0775 50109TIP3 H115432 1.485 2.079 1.214 -0.7141 2.9915 -0.6300 50109TIP3 H215433 1.589 2.171 1.277 1.5178 -0.8747 1.7216 50110TIP3 OH215434 3.231 3.094 3.575 -0.0557 -0.0446 0.3594 50110TIP3 H115435 3.230 3.189 3.565 2.2806 -0.1039 -1.1212 50110TIP3 H215436 3.249 3.081 3.668 -0.6890 0.9300 0.6386 50111TIP3 OH215437 2.179 11.352 2.641 -0.2481 0.0296 0.2224 50111TIP3 H115438 2.129 11.395 2.711 -2.5522 -1.0083 -0.6749 50111TIP3 H215439 2.269 11.382 2.654 -1.2591 3.0491 1.1876 50112TIP3 OH215440 6.318 9.552 3.400 -0.1150 0.3280 -0.0067 50112TIP3 H115441 6.317 9.483 3.466 0.3961 -1.8976 -2.1719 50112TIP3 H215442 6.228 9.554 3.366 0.5531 -1.5361 -2.0595 50113TIP3 OH215443 2.371 7.300 13.072 0.0150 0.4454 0.3269 50113TIP3 H115444 2.426 7.228 13.045 1.6412 1.0083 1.9226 50113TIP3 H215445 2.338 7.274 13.158 0.1749 1.3478 0.6746 50114TIP3 OH215446 10.332 0.019 10.533 -0.5782 -0.1170 -0.4945 50114TIP3 H115447 10.382 0.082 10.586 0.0821 0.1502 -1.4151 50114TIP3 H215448 10.262 12.251 10.592 -1.0484 1.6382 -0.1101 50115TIP3 OH215449 4.893 5.238 10.262 -0.5206 0.1150 0.0848 50115TIP3 H115450 4.959 5.283 10.315 0.3333 -0.5542 -0.3835 50115TIP3 H215451 4.843 5.308 10.221 1.2254 0.6985 -1.1783 50116TIP3 OH215452 10.523 8.991 13.528 0.6705 -0.2524 -0.0947 50116TIP3 H115453 10.481 8.933 13.591 2.7160 -1.0898 0.5825 50116TIP3 H215454 10.540 8.936 13.452 -0.2731 0.3250 -0.7407 50117TIP3 OH215455 8.369 1.771 13.207 -0.2405 0.4427 0.1245 50117TIP3 H115456 8.397 1.858 13.178 -0.4944 -0.0578 -1.7658 50117TIP3 H215457 8.279 1.784 13.236 0.0013 0.9615 0.6671 50118TIP3 OH215458 9.961 2.644 9.688 -0.5190 -0.1787 -0.4068 50118TIP3 H115459 10.009 2.621 9.768 -2.1791 0.8907 0.9461 50118TIP3 H215460 9.980 2.736 9.674 1.0955 -0.7233 -2.2679 50119TIP3 OH215461 8.476 0.857 3.168 -0.1730 -0.1527 0.3999 50119TIP3 H115462 8.477 0.778 3.114 2.9049 0.9039 -1.3991 50119TIP3 H215463 8.541 0.840 3.236 -1.4728 -0.1465 1.6721 50120TIP3 OH215464 9.068 5.162 11.021 0.1372 -0.1733 -0.3362 50120TIP3 H115465 9.013 5.214 11.080 -0.1786 -1.4144 0.5177 50120TIP3 H215466 9.011 5.090 10.993 0.8049 -0.5226 -0.8328 50121TIP3 OH215467 11.923 5.349 9.700 0.0650 -1.1294 -0.2283 50121TIP3 H115468 11.886 5.404 9.631 -1.0567 -2.0900 -0.4300 50121TIP3 H215469 12.004 5.393 9.724 -0.5751 0.3737 -0.6672 50122TIP3 OH215470 8.236 5.019 0.548 -0.3672 0.2621 -0.9170 50122TIP3 H115471 8.215 5.098 0.598 -1.6603 -1.5525 1.6502 50122TIP3 H215472 8.323 5.037 0.512 -0.4357 2.6873 -0.0896 50123TIP3 OH215473 0.485 10.968 4.130 0.2586 -0.0664 0.6036 50123TIP3 H115474 0.464 10.875 4.122 -0.1617 0.1475 -1.4886 50123TIP3 H215475 0.401 11.013 4.114 0.8137 0.6790 -0.3787 50124TIP3 OH215476 5.756 11.376 2.256 -0.0689 0.0838 -0.2587 50124TIP3 H115477 5.820 11.402 2.189 1.5673 -2.6172 0.0984 50124TIP3 H215478 5.745 11.454 2.311 1.9660 1.0227 -1.0809 50125TIP3 OH215479 1.904 0.539 9.107 1.0228 -0.6215 -0.5905 50125TIP3 H115480 1.921 0.511 9.017 -0.7796 0.5118 -1.3486 50125TIP3 H215481 1.861 0.624 9.097 1.7658 0.0334 1.4017 50126TIP3 OH215482 8.766 0.669 2.151 0.2088 -0.9859 0.5165 50126TIP3 H115483 8.834 0.636 2.091 0.7905 -0.6240 0.9672 50126TIP3 H215484 8.693 0.608 2.140 -0.1821 -0.2493 -1.4730 50127TIP3 OH215485 1.837 11.739 5.020 -0.0827 -0.1201 0.1383 50127TIP3 H115486 1.790 11.776 4.946 1.1924 0.4152 -0.4358 50127TIP3 H215487 1.837 11.809 5.086 -0.1165 -0.1266 0.1448 50128TIP3 OH215488 0.507 9.394 13.933 -0.2499 0.2489 -0.1163 50128TIP3 H115489 0.582 9.381 13.874 -0.1405 -0.8661 0.2504 50128TIP3 H215490 0.457 9.312 13.927 -0.0776 -0.0148 1.5553 50129TIP3 OH215491 6.260 11.837 11.869 -0.3301 0.0284 0.4549 50129TIP3 H115492 6.292 11.752 11.838 1.7823 0.0288 2.3238 50129TIP3 H215493 6.283 11.899 11.800 2.2066 -0.3075 0.8896 50130TIP3 OH215494 8.227 7.529 0.113 -0.3997 0.0094 0.6432 50130TIP3 H115495 8.233 7.438 0.143 -0.6619 -0.1435 0.2389 50130TIP3 H215496 8.147 7.531 0.060 0.9331 -0.1558 -1.4826 50131TIP3 OH215497 2.854 0.539 3.758 -0.3930 -0.3924 0.2473 50131TIP3 H115498 2.800 0.543 3.837 -3.4289 0.0305 -1.6896 50131TIP3 H215499 2.849 0.627 3.721 -0.7710 -1.0857 -1.4457 50132TIP3 OH215500 9.546 0.751 12.995 0.0429 0.3642 -0.0165 50132TIP3 H115501 9.613 0.763 12.928 0.3873 -1.9037 -0.1573 50132TIP3 H215502 9.514 0.662 12.981 -1.2827 0.5452 1.5964 50133TIP3 OH215503 11.271 7.232 4.821 -0.4259 0.0575 0.2860 50133TIP3 H115504 11.229 7.191 4.897 0.3030 -1.1446 0.0591 50133TIP3 H215505 11.201 7.239 4.756 -0.8700 0.3986 0.7931 50134TIP3 OH215506 9.486 5.045 13.298 0.2260 0.3576 0.1108 50134TIP3 H115507 9.507 5.131 13.261 -0.3833 -0.2687 -1.7941 50134TIP3 H215508 9.571 5.007 13.318 0.4919 1.7636 1.9902 50135TIP3 OH215509 9.423 2.081 0.951 0.2287 -0.2532 -0.1371 50135TIP3 H115510 9.344 2.111 0.906 -0.8616 -0.5747 1.5075 50135TIP3 H215511 9.484 2.059 0.880 -1.2110 -0.1977 -1.4375 50136TIP3 OH215512 7.844 11.926 10.266 -0.3034 0.1334 0.2244 50136TIP3 H115513 7.812 11.990 10.204 2.1996 -1.7493 -3.3760 50136TIP3 H215514 7.919 11.968 10.309 0.1470 0.3097 -0.7136 50137TIP3 OH215515 4.103 9.599 13.506 -0.3164 -0.4056 0.0590 50137TIP3 H115516 4.149 9.542 13.567 -0.8281 -0.7126 0.1637 50137TIP3 H215517 4.024 9.626 13.554 -0.2410 0.1241 -0.1120 50138TIP3 OH215518 11.742 0.467 8.771 0.6932 0.3620 0.0795 50138TIP3 H115519 11.816 0.487 8.827 0.4251 1.3412 0.1004 50138TIP3 H215520 11.773 0.396 8.715 1.2976 0.0672 0.7724 50139TIP3 OH215521 10.706 1.860 4.694 0.0751 -0.2014 -0.4369 50139TIP3 H115522 10.650 1.888 4.621 0.8981 -1.9795 -1.8229 50139TIP3 H215523 10.644 1.841 4.765 -0.8797 0.1205 -1.1525 50140TIP3 OH215524 4.225 11.309 9.725 0.1290 0.1008 0.3440 50140TIP3 H115525 4.201 11.402 9.718 3.4660 1.3504 3.0188 50140TIP3 H215526 4.272 11.291 9.643 0.7085 1.2162 0.4144 50141TIP3 OH215527 9.642 11.880 4.793 -0.2576 -0.3880 -0.5429 50141TIP3 H115528 9.699 11.900 4.867 -3.7003 -1.6460 2.7108 50141TIP3 H215529 9.555 11.910 4.820 -2.4980 -4.5220 -2.2466 50142TIP3 OH215530 8.070 4.466 4.116 -0.2514 -0.2006 -0.1285 50142TIP3 H115531 8.087 4.372 4.114 -0.0777 -0.2961 2.2827 50142TIP3 H215532 8.157 4.505 4.130 -0.2238 0.4132 -1.7712 50143TIP3 OH215533 11.714 6.488 11.421 0.0862 -0.5323 -0.0141 50143TIP3 H115534 11.778 6.553 11.450 0.0562 -0.6192 0.2567 50143TIP3 H215535 11.761 6.405 11.425 0.3816 -0.4367 -1.1680 50144TIP3 OH215536 11.690 0.253 13.337 0.2183 -0.1783 -0.4553 50144TIP3 H115537 11.720 0.338 13.370 1.6493 -1.0062 0.4739 50144TIP3 H215538 11.737 0.243 13.254 -0.5486 0.2710 -0.9508 50145TIP3 OH215539 5.326 10.545 10.081 0.2427 1.0967 -0.2796 50145TIP3 H115540 5.399 10.604 10.062 0.2910 0.8918 -0.7559 50145TIP3 H215541 5.355 10.494 10.156 1.2338 -0.0571 -1.4190 50146TIP3 OH215542 1.951 7.286 0.473 -0.1056 1.0021 0.3062 50146TIP3 H115543 1.894 7.253 0.404 1.2300 -1.2846 0.2001 50146TIP3 H215544 2.018 7.336 0.428 -0.3068 1.1122 0.1305 50147TIP3 OH215545 1.717 11.955 12.658 -0.3120 -0.2640 -0.2093 50147TIP3 H115546 1.643 12.001 12.618 0.0026 1.4695 1.0786 50147TIP3 H215547 1.682 11.919 12.739 -0.2282 -1.2277 -0.5882 50148TIP3 OH215548 2.247 0.845 9.418 0.3841 -0.8143 0.1214 50148TIP3 H115549 2.277 0.931 9.390 0.6593 -0.7014 0.7508 50148TIP3 H215550 2.176 0.823 9.357 -0.9099 0.6472 1.0368 50149TIP3 OH215551 12.053 3.697 0.651 -0.7277 -0.6082 -0.3014 50149TIP3 H115552 12.145 3.725 0.655 -0.8970 -0.1445 0.5229 50149TIP3 H215553 12.052 3.627 0.585 0.5981 -2.0753 1.1371 50150TIP3 OH215554 4.194 8.710 3.076 0.2839 0.3644 -0.1176 50150TIP3 H115555 4.251 8.633 3.083 0.7590 0.7491 0.3584 50150TIP3 H215556 4.110 8.675 3.047 0.5700 -0.3008 -0.1726 50151TIP3 OH215557 5.440 7.234 13.140 -0.2864 0.0701 -0.2416 50151TIP3 H115558 5.468 7.245 13.049 -0.3784 -0.7113 -0.3701 50151TIP3 H215559 5.393 7.314 13.161 -1.4810 -0.3194 -1.3326 50152TIP3 OH215560 11.528 2.360 0.566 0.5438 -0.3760 0.3492 50152TIP3 H115561 11.468 2.327 0.499 0.2166 0.6843 0.1125 50152TIP3 H215562 11.490 2.330 0.648 -0.9397 1.2211 0.2793 50153TIP3 OH215563 0.024 6.095 2.667 0.3186 0.0901 -0.3969 50153TIP3 H115564 0.002 6.182 2.635 -3.9000 -0.2098 1.0712 50153TIP3 H215565 12.256 6.036 2.598 -2.6668 -0.2604 0.9980 50154TIP3 OH215566 0.343 6.772 13.896 0.4149 0.4487 -0.6199 50154TIP3 H115567 0.414 6.710 13.912 -0.9732 -1.0409 0.0450 50154TIP3 H215568 0.281 6.724 13.841 -0.4391 1.4541 -0.5697 50155TIP3 OH215569 11.965 6.466 12.310 -0.6756 0.3236 0.1318 50155TIP3 H115570 11.891 6.523 12.330 -0.9080 0.1162 -0.1290 50155TIP3 H215571 12.010 6.509 12.237 -1.3128 -0.2276 -0.6006 50156TIP3 OH215572 1.631 4.381 4.911 0.5134 0.3619 -0.5219 50156TIP3 H115573 1.683 4.322 4.966 -0.4016 0.2357 0.2349 50156TIP3 H215574 1.665 4.468 4.932 -0.2594 0.3795 0.7700 50157TIP3 OH215575 10.724 10.793 2.236 0.5235 -0.4031 -0.2975 50157TIP3 H115576 10.716 10.765 2.327 0.8786 -0.0507 -0.1546 50157TIP3 H215577 10.644 10.762 2.194 -0.6740 1.3309 0.6216 50158TIP3 OH215578 6.909 1.496 4.957 -0.3035 0.6620 -0.3819 50158TIP3 H115579 6.851 1.427 4.925 1.9808 -0.6406 -1.9107 50158TIP3 H215580 6.863 1.577 4.934 -1.0384 -0.2966 -2.6225 50159TIP3 OH215581 5.708 12.121 9.472 -0.1863 0.1962 0.2630 50159TIP3 H115582 5.648 12.192 9.449 0.0300 -0.5052 -2.8752 50159TIP3 H215583 5.795 12.154 9.450 -0.1811 -1.3244 -2.3599 50160TIP3 OH215584 2.354 7.153 0.414 0.3202 0.3463 0.1870 50160TIP3 H115585 2.356 7.076 0.470 -0.7577 -0.8792 -1.3628 50160TIP3 H215586 2.275 7.200 0.441 0.4262 0.3809 0.4447 50161TIP3 OH215587 9.879 8.052 0.946 0.2703 0.5341 0.3917 50161TIP3 H115588 9.838 8.003 1.017 -1.2788 0.2379 -0.6636 50161TIP3 H215589 9.828 8.030 0.868 0.5942 2.4581 -0.4387 50162TIP3 OH215590 3.844 5.480 14.108 0.4520 -0.2289 0.0873 50162TIP3 H115591 3.834 5.386 14.128 -1.3774 0.0412 0.6185 50162TIP3 H215592 3.755 5.510 14.092 0.8402 1.7272 1.3326 50163TIP3 OH215593 0.344 10.742 1.030 -0.0629 -0.3347 -0.3578 50163TIP3 H115594 0.316 10.800 0.959 0.1122 -1.1165 -1.0828 50163TIP3 H215595 0.433 10.770 1.051 0.2692 -0.7761 -1.1688 50164TIP3 OH215596 5.624 9.909 11.396 0.2341 -0.0720 0.4238 50164TIP3 H115597 5.649 9.915 11.488 1.8259 2.4239 -0.0771 50164TIP3 H215598 5.686 9.847 11.357 1.9504 1.5478 0.4091 50165TIP3 OH215599 3.941 6.861 13.465 0.1647 0.4679 0.5002 50165TIP3 H115600 3.869 6.821 13.514 0.0877 0.9950 0.8200 50165TIP3 H215601 3.902 6.939 13.425 0.9575 1.7250 2.0706 50166TIP3 OH215602 0.197 1.255 0.515 -0.0587 -0.2928 -0.5960 50166TIP3 H115603 0.142 1.226 0.442 1.0394 0.9452 -1.9646 50166TIP3 H215604 0.135 1.272 0.586 -1.2625 -0.5828 -1.5389 50167TIP3 OH215605 6.717 3.015 9.565 -0.3327 0.0442 -0.2712 50167TIP3 H115606 6.734 3.109 9.560 -0.1493 0.0752 0.8018 50167TIP3 H215607 6.692 2.991 9.476 -2.2093 1.4728 -0.1996 50168TIP3 OH215608 11.372 10.399 11.819 -0.7772 0.2589 -0.2439 50168TIP3 H115609 11.304 10.440 11.872 -0.6898 -1.1153 0.9969 50168TIP3 H215610 11.417 10.340 11.879 1.6185 1.2151 -0.9797 50169TIP3 OH215611 4.829 6.540 3.440 0.2511 -0.0571 0.1238 50169TIP3 H115612 4.919 6.547 3.472 -0.1377 1.2898 1.0224 50169TIP3 H215613 4.826 6.456 3.395 2.0555 0.0227 -0.2476 50170TIP3 OH215614 0.049 9.645 2.688 -0.7028 0.1247 -0.3649 50170TIP3 H115615 12.253 9.571 2.668 -1.6448 0.7161 0.0589 50170TIP3 H215616 12.253 9.708 2.732 0.2045 0.8801 -0.2372 50171TIP3 OH215617 8.969 9.141 13.401 -0.1746 0.2879 0.3815 50171TIP3 H115618 9.006 9.228 13.384 0.3217 0.1530 0.7616 50171TIP3 H215619 8.904 9.129 13.331 0.9368 0.2713 -0.6862 50172TIP3 OH215620 0.696 11.097 4.611 0.1354 0.0201 -0.2995 50172TIP3 H115621 0.771 11.105 4.552 0.7724 0.2358 0.5339 50172TIP3 H215622 0.627 11.061 4.555 1.6513 -3.0296 -0.4139 50173TIP3 OH215623 2.476 0.593 13.503 0.7307 0.4134 -0.8055 50173TIP3 H115624 2.560 0.549 13.512 1.1086 1.2418 -0.2176 50173TIP3 H215625 2.418 0.547 13.563 -0.0812 -2.0842 -3.2892 50174TIP3 OH215626 6.787 10.367 9.941 0.1498 0.4024 0.3240 50174TIP3 H115627 6.734 10.431 9.894 0.4852 0.1138 -0.4667 50174TIP3 H215628 6.872 10.409 9.951 0.2319 0.2619 0.2177 50175TIP3 OH215629 6.193 2.198 10.282 -0.5107 -0.8391 -0.1533 50175TIP3 H115630 6.160 2.287 10.269 2.3225 0.5077 1.0343 50175TIP3 H215631 6.202 2.163 10.193 -0.2111 0.6430 -0.7355 50176TIP3 OH215632 9.659 7.854 1.200 0.4996 -0.2990 0.0216 50176TIP3 H115633 9.621 7.941 1.204 0.0570 -0.4515 -0.6435 50176TIP3 H215634 9.600 7.799 1.251 0.2152 -0.3969 -0.4059 50177TIP3 OH215635 7.311 8.938 2.019 0.1221 0.0489 -0.4166 50177TIP3 H115636 7.268 9.009 2.066 0.0565 -1.0366 1.2368 50177TIP3 H215637 7.339 8.978 1.936 -2.3194 1.2759 -0.7333 50178TIP3 OH215638 5.135 10.512 3.576 -0.1225 0.2553 -0.1143 50178TIP3 H115639 5.109 10.581 3.514 -0.1088 2.4470 2.1737 50178TIP3 H215640 5.054 10.464 3.593 -0.3287 0.2419 -1.0553 50179TIP3 OH215641 2.176 10.219 1.363 -0.2991 -0.0345 -0.3141 50179TIP3 H115642 2.174 10.238 1.457 -2.1074 -0.1979 -0.2858 50179TIP3 H215643 2.193 10.303 1.321 -0.0987 0.1462 0.1210 50180TIP3 OH215644 7.446 11.917 9.994 0.6208 -0.8497 -0.3968 50180TIP3 H115645 7.452 11.938 10.087 0.1208 1.4711 -0.8206 50180TIP3 H215646 7.509 11.976 9.952 1.5746 -2.5519 -1.4842 50181TIP3 OH215647 7.552 11.995 3.525 -0.0009 0.0162 0.6225 50181TIP3 H115648 7.647 12.001 3.513 0.1647 -1.1496 1.2005 50181TIP3 H215649 7.539 12.011 3.618 -0.3247 -0.3172 0.6336 50182TIP3 OH215650 4.937 4.853 11.898 -0.2957 0.6962 -0.3996 50182TIP3 H115651 4.877 4.909 11.849 0.4180 0.9761 -0.9663 50182TIP3 H215652 5.014 4.908 11.915 1.3117 -0.6615 -2.7597 50183TIP3 OH215653 3.180 6.292 13.490 -0.0133 -0.4067 0.0581 50183TIP3 H115654 3.163 6.337 13.407 -2.3393 -1.5728 -0.1676 50183TIP3 H215655 3.264 6.248 13.476 1.7096 2.6490 -0.1590 50184TIP3 OH215656 0.126 2.033 10.921 -0.1457 0.1936 0.0950 50184TIP3 H115657 0.082 1.989 10.993 -0.7085 0.4709 -0.0724 50184TIP3 H215658 0.157 1.963 10.864 -1.0483 0.0116 -0.1790 50185TIP3 OH215659 11.380 0.468 1.158 0.0679 -0.0240 -0.6655 50185TIP3 H115660 11.431 0.532 1.207 -2.4723 1.1436 0.6506 50185TIP3 H215661 11.433 0.389 1.158 2.0659 1.2434 0.1340 50186TIP3 OH215662 5.692 10.399 2.763 0.5151 0.1988 0.0787 50186TIP3 H115663 5.755 10.361 2.824 0.1859 3.0153 2.3647 50186TIP3 H215664 5.743 10.458 2.708 0.4674 -0.7618 -1.0496 50187TIP3 OH215665 4.620 7.623 0.838 -0.7265 -0.2773 0.6952 50187TIP3 H115666 4.638 7.695 0.899 -1.1863 -0.5350 1.1416 50187TIP3 H215667 4.557 7.568 0.884 -0.5121 -0.8729 0.2843 50188TIP3 OH215668 5.471 10.485 9.238 0.8219 0.1100 -0.2317 50188TIP3 H115669 5.427 10.465 9.155 -0.0775 1.4993 -0.1071 50188TIP3 H215670 5.549 10.430 9.236 -0.0199 -1.1276 -1.2479 50189TIP3 OH215671 8.526 5.859 10.854 -0.1062 -0.1944 -0.3824 50189TIP3 H115672 8.612 5.817 10.852 -0.4511 -0.9985 0.8227 50189TIP3 H215673 8.538 5.938 10.907 -0.2911 -0.7825 0.5614 50190TIP3 OH215674 3.583 4.291 14.083 0.2639 0.2655 -0.2495 50190TIP3 H115675 3.580 4.380 14.046 -0.4059 -0.5425 -2.2897 50190TIP3 H215676 3.598 4.305 14.176 3.6651 2.4339 -0.9296 50191TIP3 OH215677 5.703 4.789 10.302 -0.4467 -0.5844 -0.3118 50191TIP3 H115678 5.704 4.729 10.227 1.9175 0.6250 -1.3465 50191TIP3 H215679 5.681 4.874 10.264 0.6803 0.0247 0.3533 50192TIP3 OH215680 6.299 9.662 13.461 -0.4526 -0.2822 0.3964 50192TIP3 H115681 6.242 9.735 13.440 0.2558 0.5311 1.2261 50192TIP3 H215682 6.388 9.699 13.460 -0.2539 -0.3699 3.6242 50193TIP3 OH215683 0.995 9.187 1.830 0.4181 -0.2430 0.1207 50193TIP3 H115684 0.928 9.242 1.790 0.3620 -0.9211 -0.7408 50193TIP3 H215685 0.949 9.107 1.854 1.3008 -1.7263 -2.6605 50194TIP3 OH215686 3.929 0.442 13.523 -0.4879 -0.4067 -0.2855 50194TIP3 H115687 3.970 0.356 13.513 -0.7392 -0.5569 -0.0255 50194TIP3 H215688 3.868 0.448 13.449 1.0575 0.4352 -1.5590 50195TIP3 OH215689 7.206 10.973 11.599 0.0095 0.2031 -0.3435 50195TIP3 H115690 7.114 10.994 11.585 0.1433 1.1966 0.1315 50195TIP3 H215691 7.218 10.978 11.694 0.5429 0.0740 -0.4012 50196TIP3 OH215692 8.926 4.635 11.361 0.1743 0.1218 0.0289 50196TIP3 H115693 8.935 4.571 11.432 2.1266 -0.4318 -0.6379 50196TIP3 H215694 8.832 4.645 11.350 -0.2265 -2.4086 0.3955 50197TIP3 OH215695 10.210 5.167 12.934 0.0658 -0.2716 0.5171 50197TIP3 H115696 10.209 5.225 13.010 -0.6299 0.1635 0.1790 50197TIP3 H215697 10.118 5.144 12.920 0.1500 -0.0690 -0.4082 50198TIP3 OH215698 1.377 6.213 12.671 -0.1874 0.1555 -0.2421 50198TIP3 H115699 1.359 6.127 12.708 -0.7735 0.7324 0.8583 50198TIP3 H215700 1.392 6.196 12.578 -0.1779 -1.1427 -0.0216 50199TIP3 OH215701 5.639 2.871 11.288 -0.0007 -0.0860 -0.0553 50199TIP3 H115702 5.629 2.966 11.295 -1.7812 -0.2955 0.5713 50199TIP3 H215703 5.705 2.859 11.219 1.1803 1.6033 0.7112 50200TIP3 OH215704 5.200 1.136 13.437 0.0455 -0.6207 0.3119 50200TIP3 H115705 5.108 1.116 13.422 -0.4586 0.7409 1.3161 50200TIP3 H215706 5.240 1.053 13.463 -0.0387 -2.0509 -3.5317 50201TIP3 OH215707 10.729 10.341 10.054 0.0396 -0.3756 0.2187 50201TIP3 H115708 10.720 10.398 10.129 -0.5082 0.4615 -0.4685 50201TIP3 H215709 10.732 10.400 9.979 -1.5778 -1.2855 -0.6015 50202TIP3 OH215710 3.217 11.788 3.210 -0.0206 0.0283 -0.7280 50202TIP3 H115711 3.274 11.859 3.242 -0.5279 0.3295 -0.4831 50202TIP3 H215712 3.241 11.712 3.264 -0.2098 0.2876 -0.2739 50203TIP3 OH215713 11.329 7.196 2.842 -0.3367 0.3138 -0.2117 50203TIP3 H115714 11.413 7.214 2.801 0.3470 0.9221 1.3528 50203TIP3 H215715 11.344 7.118 2.895 -1.1789 -0.4294 -1.0501 50204TIP3 OH215716 9.270 6.494 0.624 -0.1965 0.2335 -0.4553 50204TIP3 H115717 9.196 6.493 0.686 -1.0490 0.2395 -1.4402 50204TIP3 H215718 9.313 6.578 0.639 -1.1805 0.8080 -0.7574 50205TIP3 OH215719 2.385 4.018 2.339 -0.8582 0.3901 -0.2688 50205TIP3 H115720 2.478 3.996 2.333 -0.7727 1.0270 -3.1947 50205TIP3 H215721 2.364 4.011 2.432 1.5672 -1.9001 0.2371 50206TIP3 OH215722 4.803 5.148 1.874 0.1552 0.0955 -0.3076 50206TIP3 H115723 4.878 5.156 1.815 0.4514 -1.4391 -0.1639 50206TIP3 H215724 4.751 5.227 1.857 -0.1169 -0.5812 -3.1363 50207TIP3 OH215725 11.468 10.867 12.603 -0.8883 0.5409 -0.3561 50207TIP3 H115726 11.415 10.794 12.636 0.9850 -0.0060 1.6390 50207TIP3 H215727 11.493 10.840 12.515 -0.5266 -1.1033 0.2130 50208TIP3 OH215728 7.257 4.454 3.038 -0.5919 -0.4713 0.1192 50208TIP3 H115729 7.187 4.435 2.975 -1.1672 -0.7388 0.8196 50208TIP3 H215730 7.219 4.522 3.095 0.5262 0.9901 -0.8264 50209TIP3 OH215731 9.590 10.379 9.222 -0.2979 -0.5955 0.6427 50209TIP3 H115732 9.534 10.387 9.299 -1.0561 3.0490 -0.1066 50209TIP3 H215733 9.670 10.425 9.246 -0.7339 1.0402 -0.8165 50210TIP3 OH215734 4.157 10.464 10.264 -0.2659 0.0102 -0.4678 50210TIP3 H115735 4.128 10.521 10.335 0.8137 1.3326 -1.0628 50210TIP3 H215736 4.220 10.404 10.305 -1.0570 -0.4710 0.0601 50211TIP3 OH215737 10.926 0.914 13.297 0.2134 -0.3187 -0.5749 50211TIP3 H115738 10.985 0.898 13.371 1.2086 -0.5832 -1.4042 50211TIP3 H215739 10.958 0.856 13.228 -0.7939 -0.1852 -1.1723 50212TIP3 OH215740 10.072 5.978 12.413 -0.5745 -0.8737 -0.2324 50212TIP3 H115741 10.013 5.937 12.350 -0.4302 -1.1054 -0.2192 50212TIP3 H215742 10.153 5.926 12.407 -1.3939 -2.5824 2.0196 50213TIP3 OH215743 2.389 1.938 13.077 -0.2796 0.3208 -0.2515 50213TIP3 H115744 2.464 1.928 13.136 -1.0330 -0.4595 0.5944 50213TIP3 H215745 2.318 1.889 13.119 -0.6762 -0.8129 -2.1111 50214TIP3 OH215746 3.825 1.018 10.575 0.7668 0.0856 0.1238 50214TIP3 H115747 3.884 0.955 10.532 0.3561 -1.4042 1.6068 50214TIP3 H215748 3.737 0.992 10.547 0.6447 0.5695 0.0490 50215TIP3 OH215749 1.291 3.075 3.589 -0.7416 -0.0633 -0.4694 50215TIP3 H115750 1.359 3.037 3.533 0.4494 0.3889 0.6334 50215TIP3 H215751 1.310 3.169 3.588 -1.3548 0.0650 -0.1480 50216TIP3 OH215752 4.057 2.390 13.989 -0.5262 -0.1726 0.9281 50216TIP3 H115753 4.089 2.329 14.056 -0.4395 0.2143 1.2437 50216TIP3 H215754 4.033 2.469 14.038 1.1227 0.7465 0.3271 50217TIP3 OH215755 9.393 12.027 4.601 0.3805 0.1371 0.5258 50217TIP3 H115756 9.471 12.055 4.554 0.8022 -0.5469 0.8026 50217TIP3 H215757 9.357 12.108 4.638 0.0153 0.6895 -0.9809 50218TIP3 OH215758 3.736 4.213 11.683 -0.4996 0.4081 0.1148 50218TIP3 H115759 3.682 4.257 11.618 -2.7175 -1.6670 0.4254 50218TIP3 H215760 3.733 4.121 11.659 0.5254 -0.1360 1.8533 50219TIP3 OH215761 2.324 1.604 9.403 0.0948 0.8522 -0.5108 50219TIP3 H115762 2.383 1.602 9.478 1.5244 0.3420 -1.6050 50219TIP3 H215763 2.342 1.688 9.360 0.2549 0.5718 -1.0072 50220TIP3 OH215764 0.481 6.402 12.598 -0.4665 -0.8539 0.3297 50220TIP3 H115765 0.570 6.386 12.631 0.0507 1.4508 0.1739 50220TIP3 H215766 0.478 6.496 12.580 -2.0366 -1.3302 -2.4142 50221TIP3 OH215767 6.267 4.041 1.997 0.4593 0.1431 -0.0617 50221TIP3 H115768 6.214 4.042 2.076 -1.3672 -2.0728 -1.1410 50221TIP3 H215769 6.331 3.971 2.012 -0.7950 -1.2781 -0.9873 50222TIP3 OH215770 0.959 1.143 1.375 -0.3280 -0.2673 -0.6115 50222TIP3 H115771 0.974 1.208 1.307 -1.6584 1.0791 0.3155 50222TIP3 H215772 1.039 1.146 1.428 -0.6284 1.1535 -0.1860 50223TIP3 OH215773 5.800 11.096 13.295 -0.0197 0.6420 -0.0150 50223TIP3 H115774 5.877 11.081 13.349 -0.5819 -0.2250 0.5560 50223TIP3 H215775 5.730 11.046 13.336 -0.6024 0.4179 -1.2204 50224TIP3 OH215776 3.088 1.402 4.606 -0.1764 -0.2498 0.8346 50224TIP3 H115777 3.079 1.493 4.575 0.8357 -0.3709 0.1228 50224TIP3 H215778 3.178 1.397 4.637 -0.0443 -1.1712 0.3245 50225TIP3 OH215779 9.396 5.829 10.699 0.2491 0.2941 -0.9395 50225TIP3 H115780 9.471 5.824 10.758 1.4032 -1.5099 -2.4578 50225TIP3 H215781 9.389 5.922 10.677 -0.0179 0.9740 1.6664 50226TIP3 OH215782 7.041 1.568 13.560 -0.4173 0.6366 -0.5271 50226TIP3 H115783 7.114 1.591 13.618 -0.5597 2.3031 -0.9677 50226TIP3 H215784 6.994 1.499 13.608 0.6762 0.4767 0.3642 50227TIP3 OH215785 2.365 9.167 0.275 0.1000 0.7848 -0.1040 50227TIP3 H115786 2.360 9.115 0.194 0.4975 -2.6002 1.8707 50227TIP3 H215787 2.281 9.212 0.280 -1.8234 -2.4379 -0.3321 50228TIP3 OH215788 8.325 4.371 2.400 -0.1694 -0.1256 -0.2046 50228TIP3 H115789 8.284 4.287 2.417 0.8539 -0.7141 -0.5757 50228TIP3 H215790 8.350 4.368 2.308 -0.6881 0.8379 -0.3944 50229TIP3 OH215791 11.392 0.212 3.678 -0.3829 0.1545 -0.5543 50229TIP3 H115792 11.361 0.139 3.731 -0.9248 0.5165 -0.3667 50229TIP3 H215793 11.324 0.227 3.613 1.1126 -1.5324 -2.6567 50230TIP3 OH215794 1.785 3.639 11.161 0.0325 0.1231 -0.2844 50230TIP3 H115795 1.718 3.612 11.099 -2.0853 -1.6357 2.5518 50230TIP3 H215796 1.746 3.712 11.209 1.5794 1.3853 -0.8555 50231TIP3 OH215797 8.163 1.763 10.346 -0.0723 0.1360 -0.3194 50231TIP3 H115798 8.192 1.692 10.288 -1.1262 -0.4093 -0.1892 50231TIP3 H215799 8.242 1.816 10.358 0.2899 0.0181 -1.8827 50232TIP3 OH215800 3.726 5.629 1.373 -0.0335 0.1562 -0.0682 50232TIP3 H115801 3.760 5.549 1.414 -1.4230 -0.8856 -0.8667 50232TIP3 H215802 3.636 5.636 1.404 0.3468 2.0009 0.7785 50233TIP3 OH215803 8.456 8.852 4.848 -0.0902 -0.0284 -0.1679 50233TIP3 H115804 8.435 8.784 4.912 2.1364 -0.5351 0.1073 50233TIP3 H215805 8.381 8.911 4.851 -0.4919 -0.5296 2.2716 50234TIP3 OH215806 11.876 7.604 10.560 0.3722 0.2368 -0.3175 50234TIP3 H115807 11.910 7.634 10.476 -1.6983 -0.7353 -1.5998 50234TIP3 H215808 11.952 7.572 10.607 1.4591 -0.2773 -2.3064 50235TIP3 OH215809 7.417 9.700 4.876 -0.9035 -0.4191 0.3293 50235TIP3 H115810 7.450 9.781 4.838 -1.0893 -0.7062 -0.4571 50235TIP3 H215811 7.473 9.685 4.953 -1.5507 1.0136 1.1248 50236TIP3 OH215812 2.594 9.623 4.672 0.5955 -0.2704 0.1548 50236TIP3 H115813 2.616 9.531 4.686 0.5892 -0.3489 -0.3469 50236TIP3 H215814 2.621 9.666 4.753 -1.1715 -1.0147 1.2209 50237TIP3 OH215815 6.604 0.012 4.647 -0.6526 -0.0496 1.0027 50237TIP3 H115816 6.546 0.069 4.697 0.5070 1.2763 0.8753 50237TIP3 H215817 6.689 0.019 4.690 0.3959 1.1639 -1.1107 50238TIP3 OH215818 9.726 6.451 11.840 -0.8136 -0.3340 0.6142 50238TIP3 H115819 9.666 6.425 11.910 -1.0904 0.1064 0.5447 50238TIP3 H215820 9.689 6.533 11.807 0.7624 0.9138 1.7486 50239TIP3 OH215821 6.259 10.593 12.535 -0.6622 0.0795 0.4194 50239TIP3 H115822 6.283 10.607 12.626 0.3491 2.4408 -0.1496 50239TIP3 H215823 6.176 10.544 12.540 -1.2716 1.1985 2.6173 50240TIP3 OH215824 8.786 0.550 12.698 0.2931 -0.2230 -0.0984 50240TIP3 H115825 8.878 0.560 12.673 0.4628 0.8691 0.8572 50240TIP3 H215826 8.740 0.617 12.646 0.1204 -0.3957 -0.1668 50241TIP3 OH215827 8.617 4.103 0.038 -0.2285 -0.1049 0.0843 50241TIP3 H115828 8.648 4.013 0.045 -0.2087 -0.0582 0.6244 50241TIP3 H215829 8.524 4.095 0.017 -0.2018 -0.2500 0.0208 50242TIP3 OH215830 4.950 7.720 11.017 0.3384 -0.0343 -0.4964 50242TIP3 H115831 4.916 7.635 11.046 1.0541 -0.1737 -0.0539 50242TIP3 H215832 4.917 7.729 10.928 -0.9134 -0.1330 -0.0622 50243TIP3 OH215833 1.844 10.019 9.601 0.7907 -0.7489 0.0504 50243TIP3 H115834 1.873 9.928 9.591 0.1387 -0.7544 -2.4252 50243TIP3 H215835 1.890 10.066 9.532 -1.5185 0.1026 -0.9908 50244TIP3 OH215836 0.812 1.541 5.331 -0.3417 0.0187 0.2233 50244TIP3 H115837 0.842 1.623 5.370 -0.8787 0.0709 0.5369 50244TIP3 H215838 0.772 1.568 5.248 -0.3356 0.0525 0.2312 50245TIP3 OH215839 5.558 7.366 1.078 -0.1421 -0.5507 -0.3771 50245TIP3 H115840 5.561 7.290 1.020 0.5210 2.0312 -4.0754 50245TIP3 H215841 5.470 7.402 1.066 0.8567 1.5775 -2.2522 50246TIP3 OH215842 2.066 3.081 11.675 0.8419 0.3501 -0.3828 50246TIP3 H115843 1.987 3.130 11.698 -1.1361 -2.2145 -1.2478 50246TIP3 H215844 2.051 3.052 11.585 2.9249 0.0391 -0.6776 50247TIP3 OH215845 2.191 10.790 13.175 0.0597 -0.0166 -0.8202 50247TIP3 H115846 2.183 10.793 13.080 -1.9860 -1.0411 -0.7364 50247TIP3 H215847 2.134 10.719 13.202 -0.6026 1.2139 1.3016 50248TIP3 OH215848 1.228 6.450 2.096 -0.0453 -0.0018 -0.2022 50248TIP3 H115849 1.202 6.514 2.029 -1.9114 -0.0343 0.4491 50248TIP3 H215850 1.257 6.374 2.045 0.9916 0.8712 -0.9722 50249TIP3 OH215851 10.483 10.819 11.014 -0.3315 -0.6698 0.0704 50249TIP3 H115852 10.450 10.732 10.991 0.2902 -1.0097 0.4337 50249TIP3 H215853 10.525 10.807 11.099 -0.8969 0.1565 0.4854 50250TIP3 OH215854 9.995 6.655 5.089 -0.2937 0.2765 -0.5425 50250TIP3 H115855 10.034 6.590 5.148 -0.3954 1.5253 0.9845 50250TIP3 H215856 9.928 6.607 5.041 0.7315 -1.1034 -0.6669 50251TIP3 OH215857 5.127 7.168 2.954 -0.4288 0.0062 -0.2876 50251TIP3 H115858 5.215 7.179 2.918 -0.4553 2.2499 0.2164 50251TIP3 H215859 5.076 7.128 2.883 0.6255 0.0731 -1.0934 50252TIP3 OH215860 5.058 5.627 13.570 -0.5269 0.5736 -1.0042 50252TIP3 H115861 5.032 5.717 13.549 0.0302 0.7383 -1.0112 50252TIP3 H215862 5.148 5.635 13.602 -0.4220 0.0027 -1.1402 50253TIP3 OH215863 9.312 6.458 2.332 0.2491 0.2105 -0.1842 50253TIP3 H115864 9.258 6.528 2.296 -0.7150 0.3485 1.4771 50253TIP3 H215865 9.382 6.503 2.378 -0.0777 0.0779 0.4463 50254TIP3 OH215866 2.634 10.138 4.374 0.2327 0.0366 0.3382 50254TIP3 H115867 2.727 10.138 4.350 0.3940 -0.3273 0.9300 50254TIP3 H215868 2.588 10.157 4.292 0.8507 0.8474 0.1649 50255TIP3 OH215869 6.290 8.398 12.959 -0.3021 -0.1155 -0.2064 50255TIP3 H115870 6.296 8.457 12.884 0.0253 -0.1014 -0.1674 50255TIP3 H215871 6.206 8.419 12.999 -1.2678 -1.2452 -1.5181 50256TIP3 OH215872 0.351 2.453 14.035 0.3859 -0.4493 -0.0344 50256TIP3 H115873 0.260 2.440 14.008 0.2154 1.7780 -0.7403 50256TIP3 H215874 0.346 2.463 14.130 0.0363 -1.3172 0.0479 50257TIP3 OH215875 1.651 10.246 11.730 0.0175 -0.3956 0.4647 50257TIP3 H115876 1.641 10.211 11.641 -0.1703 0.7356 0.0253 50257TIP3 H215877 1.592 10.321 11.733 2.8539 2.0488 0.1827 50258TIP3 OH215878 8.527 3.447 0.155 -0.3066 0.2202 -0.5094 50258TIP3 H115879 8.488 3.520 0.106 0.6291 -0.1879 -1.9214 50258TIP3 H215880 8.512 3.370 0.099 0.9267 -0.2347 -0.2400 50259TIP3 OH215881 8.242 7.270 12.951 -0.4252 -0.4765 0.2183 50259TIP3 H115882 8.333 7.297 12.940 0.3254 -1.5569 2.8932 50259TIP3 H215883 8.204 7.335 13.009 -0.6375 -1.2729 1.0032 50260TIP3 OH215884 12.096 8.162 2.766 -0.1321 -0.3191 0.2996 50260TIP3 H115885 12.059 8.154 2.678 -0.9447 1.1770 0.4810 50260TIP3 H215886 12.174 8.107 2.764 -1.6250 -2.5913 -0.4879 50261TIP3 OH215887 2.352 8.081 0.879 0.4913 0.8754 0.5572 50261TIP3 H115888 2.276 8.023 0.880 0.7807 0.4834 1.5369 50261TIP3 H215889 2.371 8.095 0.787 0.9118 -1.2436 0.2673 50262TIP3 OH215890 5.870 8.671 10.358 -0.3814 -0.5144 0.4885 50262TIP3 H115891 5.936 8.603 10.361 0.1084 -0.3051 -2.5948 50262TIP3 H215892 5.919 8.753 10.353 -0.7813 -0.3345 -1.4526 50263TIP3 OH215893 4.038 10.829 0.486 0.3821 -0.9283 -0.1930 50263TIP3 H115894 3.948 10.821 0.517 0.0414 -0.0052 -0.9033 50263TIP3 H215895 4.045 10.920 0.456 1.4075 -1.1226 -0.5680 50264TIP3 OH215896 8.573 10.330 11.187 -0.1322 -0.5416 -0.1103 50264TIP3 H115897 8.487 10.294 11.211 -0.3596 1.8524 3.3608 50264TIP3 H215898 8.634 10.290 11.249 0.6780 0.2564 -0.3765 50265TIP3 OH215899 11.941 0.605 11.992 0.2196 -0.2919 -0.0456 50265TIP3 H115900 11.924 0.663 12.067 0.8561 -0.8087 0.5179 50265TIP3 H215901 12.031 0.574 12.006 0.3689 -0.3391 -1.0707 50266TIP3 OH215902 4.458 11.157 13.401 0.3312 0.5137 0.1964 50266TIP3 H115903 4.390 11.090 13.393 -0.0757 0.7854 1.2377 50266TIP3 H215904 4.479 11.159 13.494 -0.4162 2.5613 0.3753 50267TIP3 OH215905 5.969 4.022 13.402 0.2625 -0.0748 -0.6344 50267TIP3 H115906 5.950 3.931 13.378 0.0077 -0.1848 -0.0559 50267TIP3 H215907 6.002 4.015 13.492 0.2394 0.4057 -0.5909 50268TIP3 OH215908 11.820 9.687 9.104 -0.4839 -0.1650 -0.0589 50268TIP3 H115909 11.836 9.782 9.112 0.7731 -0.2009 -1.5947 50268TIP3 H215910 11.771 9.665 9.183 -1.1004 1.8281 0.1856 50269TIP3 OH215911 6.299 4.018 3.760 -0.7281 -0.0471 0.3278 50269TIP3 H115912 6.314 3.925 3.746 -0.2260 0.1772 -0.7168 50269TIP3 H215913 6.372 4.046 3.815 -1.9978 -0.6652 2.4373 50270TIP3 OH215914 6.549 1.840 13.001 0.0336 -0.6481 0.0228 50270TIP3 H115915 6.469 1.880 12.965 -0.8056 -2.5958 -0.4401 50270TIP3 H215916 6.517 1.775 13.064 1.3140 -0.6815 0.6681 50271TIP3 OH215917 3.773 8.092 11.963 -0.3665 -0.3133 0.1088 50271TIP3 H115918 3.685 8.055 11.967 -0.7151 0.5500 2.6157 50271TIP3 H215919 3.761 8.180 11.927 -0.2346 -0.8159 -1.2184 50272TIP3 OH215920 7.985 0.707 12.241 0.0403 0.3947 -0.1322 50272TIP3 H115921 7.916 0.641 12.236 -0.1639 0.2183 3.0324 50272TIP3 H215922 7.938 0.791 12.238 -0.2090 0.2951 0.7611 50273TIP3 OH215923 5.291 6.214 4.004 0.5066 -0.0573 0.2797 50273TIP3 H115924 5.311 6.262 3.924 -1.3917 -1.0130 -0.8337 50273TIP3 H215925 5.293 6.122 3.978 1.7564 -0.5078 1.8126 50274TIP3 OH215926 7.974 8.536 11.488 0.1031 -0.3488 0.0252 50274TIP3 H115927 7.961 8.451 11.531 -1.1626 -1.1950 -1.8734 50274TIP3 H215928 8.030 8.585 11.548 -2.8514 -0.7535 3.4640 50275TIP3 OH215929 9.768 7.647 11.354 0.1918 0.2937 0.2182 50275TIP3 H115930 9.851 7.685 11.326 0.2496 -0.9642 -1.4894 50275TIP3 H215931 9.792 7.566 11.399 -0.1111 -0.7894 -1.4979 50276TIP3 OH215932 2.681 5.851 0.786 0.3288 -0.7520 0.1188 50276TIP3 H115933 2.587 5.836 0.795 0.2727 0.5000 2.3559 50276TIP3 H215934 2.688 5.945 0.770 1.2577 -0.0825 3.6981 50277TIP3 OH215935 8.376 9.978 3.834 -0.3725 -0.0004 -0.2785 50277TIP3 H115936 8.289 9.947 3.859 -0.8294 1.6775 0.3514 50277TIP3 H215937 8.437 9.928 3.888 -1.0384 -0.1293 0.3609 50278TIP3 OH215938 2.062 10.409 9.323 0.1414 0.0751 0.5180 50278TIP3 H115939 2.151 10.442 9.336 0.3038 -0.0788 -0.1712 50278TIP3 H215940 2.046 10.417 9.229 -0.3123 -0.5578 0.5307 50279TIP3 OH215941 4.789 7.001 2.766 -0.8679 0.7401 -0.2775 50279TIP3 H115942 4.884 6.997 2.754 -0.7575 -0.3520 0.7389 50279TIP3 H215943 4.755 7.031 2.682 0.2198 -1.1604 -1.4617 50280TIP3 OH215944 4.895 11.729 12.392 -0.1002 0.0095 -1.2068 50280TIP3 H115945 4.852 11.685 12.465 0.7807 -1.9982 -1.8226 50280TIP3 H215946 4.882 11.669 12.318 1.6136 0.5152 -1.9670 50281TIP3 OH215947 4.336 4.405 9.905 0.5435 -0.3627 0.2147 50281TIP3 H115948 4.391 4.397 9.983 -1.0509 -0.4865 1.3758 50281TIP3 H215949 4.278 4.329 9.910 -2.7979 2.0633 1.6002 50282TIP3 OH215950 1.038 6.042 9.953 0.2280 0.4570 -0.2048 50282TIP3 H115951 1.042 6.057 9.859 0.5860 -0.1633 -0.2940 50282TIP3 H215952 1.091 6.113 9.991 -1.5101 1.8853 -0.3143 50283TIP3 OH215953 8.470 4.701 1.587 0.4127 0.4837 -0.8058 50283TIP3 H115954 8.512 4.726 1.669 -0.1612 -2.0639 0.3614 50283TIP3 H215955 8.385 4.745 1.588 -0.6379 -1.4202 1.2418 50284TIP3 OH215956 5.270 1.568 9.564 0.2663 -0.1232 0.0106 50284TIP3 H115957 5.207 1.640 9.556 0.0078 -0.3343 0.1672 50284TIP3 H215958 5.227 1.504 9.620 0.4817 -0.4235 -0.1681 50285TIP3 OH215959 2.057 2.916 5.465 0.4881 0.3579 -0.2092 50285TIP3 H115960 2.125 2.948 5.406 0.4304 0.8292 -0.0251 50285TIP3 H215961 1.975 2.943 5.423 0.3937 -0.5448 -0.6284 50286TIP3 OH215962 7.762 4.108 11.914 -0.0206 -0.4462 -0.3842 50286TIP3 H115963 7.794 4.087 12.001 1.7947 1.5286 -0.4902 50286TIP3 H215964 7.673 4.140 11.928 0.3263 0.0459 0.7599 50287TIP3 OH215965 11.974 2.682 13.597 -0.0632 0.4484 0.7385 50287TIP3 H115966 11.895 2.652 13.553 0.3360 -1.4476 1.2164 50287TIP3 H215967 11.953 2.678 13.690 0.3597 0.6250 0.8441 50288TIP3 OH215968 4.951 10.869 10.256 -0.8159 -0.5941 0.0849 50288TIP3 H115969 4.896 10.810 10.204 -0.8110 -0.3625 -0.1858 50288TIP3 H215970 4.912 10.867 10.344 -0.6523 -1.2076 0.1472 50289TIP3 OH215971 6.850 5.863 11.538 -0.3940 -0.6363 0.3711 50289TIP3 H115972 6.775 5.813 11.505 1.3997 -2.5812 -1.0425 50289TIP3 H215973 6.922 5.800 11.539 1.6862 1.5792 -0.1626 50290TIP3 OH215974 1.481 0.099 12.392 -0.1623 0.0442 0.3867 50290TIP3 H115975 1.393 0.062 12.402 -0.0641 -0.0784 0.8414 50290TIP3 H215976 1.529 0.033 12.342 -0.4723 0.3471 -0.3161 50291TIP3 OH215977 10.664 9.550 1.507 0.2149 0.4347 0.3623 50291TIP3 H115978 10.730 9.481 1.515 -0.6855 -0.3051 2.1515 50291TIP3 H215979 10.582 9.503 1.492 -0.6101 0.9321 2.7367 50292TIP3 OH215980 5.704 11.149 11.784 -0.1981 -0.0365 0.5862 50292TIP3 H115981 5.724 11.226 11.732 -1.3869 0.0383 0.2122 50292TIP3 H215982 5.724 11.175 11.874 -0.3783 0.6403 0.4387 50293TIP3 OH215983 11.154 2.109 13.405 -0.3175 0.0932 -0.3367 50293TIP3 H115984 11.075 2.130 13.453 -0.9557 0.8907 -1.6810 50293TIP3 H215985 11.213 2.182 13.422 0.0970 -0.4333 0.5511 50294TIP3 OH215986 10.912 11.824 3.393 -0.3436 0.0617 0.0234 50294TIP3 H115987 10.925 11.859 3.305 -0.0804 0.2100 0.1179 50294TIP3 H215988 10.821 11.796 3.395 -0.2647 -0.2243 -0.3937 50295TIP3 OH215989 0.233 7.118 2.973 0.0330 0.1940 -0.2343 50295TIP3 H115990 0.318 7.161 2.985 0.9127 -1.3035 -0.7688 50295TIP3 H215991 0.191 7.168 2.903 0.2903 1.1976 0.3044 50296TIP3 OH215992 2.613 11.216 11.177 -0.0367 -0.2942 -0.4955 50296TIP3 H115993 2.601 11.128 11.141 -0.7381 -0.6716 0.5898 50296TIP3 H215994 2.534 11.264 11.151 -0.1773 -0.3312 -0.1473 50297TIP3 OH215995 2.950 10.121 13.816 -0.0758 0.0678 -0.4003 50297TIP3 H115996 2.980 10.204 13.781 1.4978 -0.1180 0.4063 50297TIP3 H215997 3.005 10.055 13.773 -1.3486 -0.5942 -1.0957 50298TIP3 OH215998 8.702 0.242 11.124 0.8135 0.0089 0.3328 50298TIP3 H115999 8.644 0.282 11.189 -0.6904 -1.1930 -0.2017 50298TIP3 H216000 8.720 0.155 11.158 1.1551 -0.1290 -0.1942 50299TIP3 OH216001 7.771 8.371 0.710 0.1881 0.0850 -0.0764 50299TIP3 H116002 7.723 8.423 0.774 -2.1015 -1.4301 -0.4326 50299TIP3 H216003 7.765 8.422 0.629 1.2173 0.9838 0.3909 50300TIP3 OH216004 1.600 3.745 10.762 -0.2272 -0.5294 0.0436 50300TIP3 H116005 1.653 3.666 10.752 0.2654 -0.1249 -0.7046 50300TIP3 H216006 1.663 3.814 10.781 -0.7645 -0.5038 1.9561 50301TIP3 OH216007 3.676 0.134 1.852 0.1349 0.4044 -0.2595 50301TIP3 H116008 3.683 0.188 1.774 -0.6329 -0.7931 -1.1978 50301TIP3 H216009 3.757 0.150 1.900 1.1799 0.2671 -1.8884 50302TIP3 OH216010 9.798 9.699 3.055 -0.6194 0.0798 0.1359 50302TIP3 H116011 9.743 9.623 3.036 -3.3235 2.0811 -0.6868 50302TIP3 H216012 9.874 9.689 2.997 -1.3328 -1.5252 -0.5866 50303TIP3 OH216013 6.761 2.215 1.780 0.5486 -0.0939 0.5598 50303TIP3 H116014 6.826 2.273 1.739 -1.2203 0.7291 -1.2444 50303TIP3 H216015 6.787 2.127 1.753 0.8994 0.2323 -0.1935 50304TIP3 OH216016 0.001 12.140 11.906 0.2745 -0.3767 0.1467 50304TIP3 H116017 12.260 12.067 11.969 0.9336 -0.0427 0.5637 50304TIP3 H216018 0.061 12.204 11.945 -1.5441 1.1411 0.5969 50305TIP3 OH216019 0.293 12.073 2.651 -0.0008 0.1184 0.4215 50305TIP3 H116020 0.359 12.004 2.644 -0.9571 -1.1111 2.5102 50305TIP3 H216021 0.286 12.090 2.745 -1.2287 1.6531 0.0977 50306TIP3 OH216022 1.608 0.722 10.052 0.9358 -0.2231 -0.4896 50306TIP3 H116023 1.642 0.635 10.074 -0.7834 -0.3819 1.9510 50306TIP3 H216024 1.619 0.773 10.131 0.1245 1.2115 -1.2627 50307TIP3 OH216025 4.362 7.038 0.728 -0.3693 -0.0535 -0.0373 50307TIP3 H116026 4.284 6.987 0.752 -1.3448 1.0059 -0.8341 50307TIP3 H216027 4.382 7.010 0.639 -1.1574 1.1997 -0.6334 50308TIP3 OH216028 3.790 2.160 1.317 -0.1860 0.1394 -0.4462 50308TIP3 H116029 3.856 2.125 1.378 0.0389 -1.0515 -1.3413 50308TIP3 H216030 3.826 2.245 1.290 0.5906 -0.1203 -0.2761 50309TIP3 OH216031 0.287 3.237 13.562 -0.4507 0.2806 0.5045 50309TIP3 H116032 0.377 3.264 13.544 0.0475 -0.7637 1.3001 50309TIP3 H216033 0.296 3.155 13.610 -1.8557 -0.3034 -0.1638 50310TIP3 OH216034 8.391 0.574 3.426 -0.6023 0.3331 0.3450 50310TIP3 H116035 8.328 0.514 3.387 -0.1818 0.3815 -0.4368 50310TIP3 H216036 8.347 0.659 3.428 -0.2835 0.5415 -0.9537 50311TIP3 OH216037 7.421 11.158 10.096 -0.3026 0.5440 -0.5687 50311TIP3 H116038 7.420 11.063 10.101 -1.6074 0.2959 -3.5290 50311TIP3 H216039 7.430 11.177 10.003 -0.6191 3.3184 -0.1187 50312TIP3 OH216040 8.956 8.802 4.241 0.1307 -0.2249 -0.1049 50312TIP3 H116041 8.916 8.880 4.280 1.4730 -0.7018 2.4826 50312TIP3 H216042 9.041 8.833 4.209 0.7759 -0.6069 1.1581 50313TIP3 OH216043 1.417 9.102 11.046 0.3239 -0.0711 0.3940 50313TIP3 H116044 1.346 9.040 11.063 -3.1686 1.9539 -4.4777 50313TIP3 H216045 1.495 9.048 11.034 -1.4753 -2.9634 0.9987 50314TIP3 OH216046 9.643 10.079 11.145 0.5711 0.2448 0.5083 50314TIP3 H116047 9.574 10.017 11.165 0.1804 0.5248 0.0340 50314TIP3 H216048 9.671 10.057 11.056 0.4797 0.7003 0.3656 50315TIP3 OH216049 0.180 0.176 4.426 -0.2567 0.1046 -0.3585 50315TIP3 H116050 0.264 0.211 4.396 0.6402 -2.6375 -1.3696 50315TIP3 H216051 0.136 0.147 4.346 -1.9419 0.9251 0.2236 50316TIP3 OH216052 11.923 2.013 0.894 -0.4355 -0.7509 -0.4874 50316TIP3 H116053 12.015 2.003 0.918 -0.8953 0.6482 2.3594 50316TIP3 H216054 11.911 2.107 0.883 -1.7544 -0.7805 0.4569 50317TIP3 OH216055 8.003 1.086 10.760 -0.3909 0.4371 0.2773 50317TIP3 H116056 8.057 1.075 10.681 0.8743 1.5953 0.9561 50317TIP3 H216057 7.954 1.003 10.766 1.0295 -0.5077 -0.5580 50318TIP3 OH216058 1.993 0.377 4.756 0.1427 0.6368 0.1314 50318TIP3 H116059 1.905 0.371 4.718 0.3538 -0.1750 -0.2612 50318TIP3 H216060 1.978 0.404 4.846 -0.4156 1.8284 -0.3012 50319TIP3 OH216061 8.446 4.971 11.203 0.5593 -0.0630 0.4973 50319TIP3 H116062 8.353 4.993 11.197 0.2998 -0.9251 1.1599 50319TIP3 H216063 8.452 4.915 11.280 1.9469 1.6287 1.7110 50320TIP3 OH216064 0.915 3.240 12.935 -0.4580 0.2172 -0.4569 50320TIP3 H116065 0.921 3.152 12.973 -0.3921 0.7138 0.7310 50320TIP3 H216066 0.892 3.297 13.009 -0.6204 1.1853 -1.2279 50321TIP3 OH216067 2.174 9.587 10.984 -0.1532 0.3348 -0.5399 50321TIP3 H116068 2.155 9.658 11.045 0.1335 1.1632 -1.3960 50321TIP3 H216069 2.158 9.625 10.897 1.1939 -0.2560 -1.0704 50322TIP3 OH216070 10.714 11.560 1.210 0.0341 -0.0315 -0.3909 50322TIP3 H116071 10.755 11.540 1.294 0.2681 0.0033 -0.4955 50322TIP3 H216072 10.747 11.647 1.187 0.2267 -0.1771 -0.6733 50323TIP3 OH216073 3.006 9.046 10.640 -0.1762 0.1917 -0.3040 50323TIP3 H116074 2.952 9.078 10.712 1.4762 0.3866 0.9364 50323TIP3 H216075 3.043 9.124 10.600 -1.3184 0.0973 -1.5985 50324TIP3 OH216076 6.818 12.092 3.027 0.3201 -0.4921 0.1059 50324TIP3 H116077 6.843 12.009 2.987 0.5600 -0.2028 -0.3570 50324TIP3 H216078 6.810 12.072 3.121 1.9480 -0.6884 0.2310 50325TIP3 OH216079 5.385 12.196 12.539 -0.4735 0.1050 -0.0708 50325TIP3 H116080 5.347 0.005 12.487 -2.0248 0.0812 0.9528 50325TIP3 H216081 5.331 12.193 12.618 -0.9468 -2.7228 -0.4004 50326TIP3 OH216082 2.340 5.854 4.853 0.6537 -0.1964 -0.8686 50326TIP3 H116083 2.261 5.810 4.820 -0.4636 -0.6110 2.0428 50326TIP3 H216084 2.319 5.947 4.847 -1.4781 -0.2713 2.5533 50327TIP3 OH216085 11.580 1.767 12.343 0.2050 -0.2260 -1.0194 50327TIP3 H116086 11.510 1.717 12.384 -0.0344 0.9819 0.0869 50327TIP3 H216087 11.566 1.857 12.372 0.2989 0.6261 -3.3995 50328TIP3 OH216088 9.992 11.926 4.193 -0.4039 -0.1775 0.0110 50328TIP3 H116089 9.947 12.000 4.233 1.4416 0.1087 1.7061 50328TIP3 H216090 10.055 11.965 4.133 1.7995 -0.1255 2.1661 50329TIP3 OH216091 1.657 4.188 11.646 0.3921 0.0308 -0.1771 50329TIP3 H116092 1.661 4.240 11.726 0.4782 -0.0146 -0.1523 50329TIP3 H216093 1.566 4.160 11.640 0.3718 0.0868 -0.1284 50330TIP3 OH216094 7.061 0.535 10.611 0.1527 -0.3913 0.2025 50330TIP3 H116095 7.139 0.528 10.666 -0.1865 3.1763 1.3658 50330TIP3 H216096 7.094 0.569 10.527 0.1352 -1.7971 -0.4124 50331TIP3 OH216097 6.761 1.724 5.025 0.1007 -0.2313 -0.7301 50331TIP3 H116098 6.761 1.679 5.110 -0.4090 0.1875 -0.5014 50331TIP3 H216099 6.673 1.762 5.019 -0.1331 -0.8907 -1.7819 50332TIP3 OH216100 2.873 7.851 4.056 0.5493 0.0063 0.6568 50332TIP3 H116101 2.833 7.901 3.985 2.4563 -0.0906 -0.5440 50332TIP3 H216102 2.802 7.795 4.089 -1.4833 2.9320 1.6263 50333TIP3 OH216103 12.220 4.576 13.632 -0.1766 0.0213 -0.3723 50333TIP3 H116104 12.216 4.641 13.703 2.1882 0.5483 -0.6132 50333TIP3 H216105 0.030 4.607 13.576 -1.1059 -1.1058 -2.2759 50334TIP3 OH216106 4.505 4.604 2.880 -0.1905 -0.5528 0.1074 50334TIP3 H116107 4.480 4.514 2.899 -1.8638 -0.2680 -0.5376 50334TIP3 H216108 4.426 4.643 2.841 0.7265 0.9744 -0.3128 50335TIP3 OH216109 5.356 0.557 9.861 -0.2202 -0.0623 -0.2350 50335TIP3 H116110 5.280 0.532 9.809 -0.8922 -1.6211 1.4204 50335TIP3 H216111 5.386 0.476 9.901 3.8814 -0.0195 -2.6669 50336TIP3 OH216112 0.597 10.022 1.815 0.2961 0.4599 -0.0943 50336TIP3 H116113 0.557 10.089 1.871 0.5660 -0.0402 0.7106 50336TIP3 H216114 0.690 10.045 1.813 0.4475 -0.0725 0.4628 50337TIP3 OH216115 3.494 1.121 4.845 -0.0149 0.7438 -0.1615 50337TIP3 H116116 3.407 1.122 4.884 -0.6548 0.2445 -1.5286 50337TIP3 H216117 3.551 1.158 4.913 -0.9614 -0.6503 1.4899 50338TIP3 OH216118 1.948 0.510 4.991 0.4349 -0.1103 -0.1428 50338TIP3 H116119 2.037 0.546 4.991 -0.6074 2.7238 0.3581 50338TIP3 H216120 1.893 0.581 5.024 -2.1399 -1.4852 -1.1452 50339TIP3 OH216121 3.674 9.661 3.039 -0.3808 0.1354 0.7769 50339TIP3 H116122 3.620 9.737 3.061 -0.8488 -0.7313 2.8593 50339TIP3 H216123 3.764 9.690 3.054 -0.4412 0.6798 0.1644 50340TIP3 OH216124 3.780 0.585 9.862 -0.5195 0.6856 -0.1593 50340TIP3 H116125 3.817 0.620 9.781 0.6049 2.3781 1.0277 50340TIP3 H216126 3.687 0.605 9.856 -0.2562 1.8770 -0.5364 50341TIP3 OH216127 8.121 7.832 10.114 -0.7729 0.2266 0.2722 50341TIP3 H116128 8.185 7.768 10.082 -1.7680 -0.2178 -0.9452 50341TIP3 H216129 8.038 7.783 10.118 -2.1810 1.9570 -3.2526 50342TIP3 OH216130 3.549 7.698 5.444 0.1715 0.5668 -0.9194 50342TIP3 H116131 3.485 7.634 5.414 -0.4103 0.5618 0.2936 50342TIP3 H216132 3.499 7.759 5.499 1.1530 0.6859 -0.1276 50343TIP3 OH216133 2.505 4.617 3.197 0.6166 0.0709 0.1509 50343TIP3 H116134 2.470 4.539 3.154 0.3668 -0.7434 1.7921 50343TIP3 H216135 2.598 4.598 3.210 0.8069 0.5352 -0.4709 50344TIP3 OH216136 10.521 3.183 11.283 0.4810 -0.1960 0.6118 50344TIP3 H116137 10.432 3.200 11.250 0.6989 1.3205 0.7260 50344TIP3 H216138 10.508 3.144 11.369 -0.0734 -0.5394 0.3792 50345TIP3 OH216139 10.337 9.732 10.982 0.1806 0.3376 -0.7705 50345TIP3 H116140 10.317 9.643 11.010 0.6938 -0.0892 -1.7051 50345TIP3 H216141 10.325 9.785 11.060 0.8761 -0.6938 0.0686 50346TIP3 OH216142 5.149 2.868 11.297 -0.2669 0.3578 0.0429 50346TIP3 H116143 5.090 2.806 11.254 0.5084 -0.8972 0.7314 50346TIP3 H216144 5.141 2.948 11.245 2.0978 -1.5775 -3.8089 50347TIP3 OH216145 6.392 9.117 5.488 -0.1498 0.4042 0.5955 50347TIP3 H116146 6.333 9.044 5.506 -0.3173 0.1099 -1.0366 50347TIP3 H216147 6.354 9.191 5.535 -1.3856 0.0306 0.2129 50348TIP3 OH216148 2.563 4.822 12.937 -0.0084 -0.4682 0.5603 50348TIP3 H116149 2.544 4.903 12.986 -4.2882 0.4126 -1.9836 50348TIP3 H216150 2.491 4.763 12.961 -0.4444 -1.1435 -2.1455 50349TIP3 OH216151 2.452 12.048 12.937 -0.0173 0.0414 0.2476 50349TIP3 H116152 2.405 11.988 12.995 -2.5315 2.9187 1.4797 50349TIP3 H216153 2.541 12.049 12.970 0.2776 -3.2047 -0.1065 50350TIP3 OH216154 8.461 8.113 9.486 0.0732 0.4004 -0.5242 50350TIP3 H116155 8.406 8.092 9.411 0.2726 0.4451 -0.6855 50350TIP3 H216156 8.482 8.206 9.475 -0.2386 0.5076 -0.1874 50351TIP3 OH216157 8.996 8.897 0.884 0.0696 0.6520 -0.0168 50351TIP3 H116158 9.072 8.954 0.874 -0.6907 1.8863 0.8534 50351TIP3 H216159 9.000 8.867 0.975 -0.4464 0.7189 0.0359 50352TIP3 OH216160 1.146 5.787 3.989 0.2863 0.5019 -0.1886 50352TIP3 H116161 1.064 5.813 3.947 -1.1007 -0.9282 1.4885 50352TIP3 H216162 1.176 5.711 3.939 0.0597 0.4057 -0.1751 50353TIP3 OH216163 0.959 9.368 5.310 0.1705 0.3009 0.4972 50353TIP3 H116164 1.009 9.353 5.390 -2.9486 -1.3268 2.3040 50353TIP3 H216165 0.987 9.297 5.251 0.6238 -0.0257 1.0916 50354TIP3 OH216166 7.377 2.799 2.120 0.0695 0.6083 0.3128 50354TIP3 H116167 7.438 2.770 2.187 0.7893 1.9915 0.2953 50354TIP3 H216168 7.405 2.755 2.040 0.7746 0.8912 0.4011 50355TIP3 OH216169 3.686 6.023 5.876 0.6359 -0.5805 0.4669 50355TIP3 H116170 3.676 6.016 5.971 0.2985 -0.4988 0.4372 50355TIP3 H216171 3.638 5.948 5.841 0.0074 -0.1133 0.3196 50356TIP3 OH216172 9.944 11.284 12.198 -0.4909 -0.0901 -0.4834 50356TIP3 H116173 9.988 11.346 12.255 0.4740 -0.4311 -0.8406 50356TIP3 H216174 9.941 11.328 12.113 1.5850 -1.0782 -1.1435 50357TIP3 OH216175 7.069 9.165 4.096 -0.0347 0.3539 0.3587 50357TIP3 H116176 7.082 9.094 4.033 1.6608 -1.0860 2.2362 50357TIP3 H216177 7.157 9.184 4.129 -0.8450 1.2328 2.1141 50358TIP3 OH216178 10.046 10.913 4.003 -0.9975 -0.3143 0.2196 50358TIP3 H116179 10.134 10.877 3.993 -1.2047 -0.8899 0.4267 50358TIP3 H216180 10.044 10.989 3.944 -0.3886 -0.3345 0.1656 50359TIP3 OH216181 9.701 6.835 13.786 -0.5783 0.0128 -0.2277 50359TIP3 H116182 9.743 6.750 13.799 2.1369 1.3565 0.3430 50359TIP3 H216183 9.681 6.866 13.874 -1.5140 0.0451 -0.4342 50360TIP3 OH216184 8.730 9.544 3.389 0.1253 -0.6479 -0.1231 50360TIP3 H116185 8.657 9.515 3.334 0.4782 -2.6960 0.4091 50360TIP3 H216186 8.717 9.498 3.472 0.6499 0.9241 0.8801 50361TIP3 OH216187 3.938 0.020 1.674 -0.5362 -0.7286 -0.2070 50361TIP3 H116188 3.852 12.242 1.685 -0.9538 0.2580 0.1429 50361TIP3 H216189 3.970 0.034 1.763 -0.9456 0.8646 -0.2792 50362TIP3 OH216190 1.281 1.403 11.534 0.5123 -0.2523 0.5362 50362TIP3 H116191 1.280 1.468 11.604 1.0433 -1.2339 1.4842 50362TIP3 H216192 1.221 1.335 11.563 2.0841 -1.5417 0.9381 50363TIP3 OH216193 11.778 0.354 2.780 0.0635 0.2749 0.7199 50363TIP3 H116194 11.759 0.301 2.702 -1.2287 -0.1886 1.3163 50363TIP3 H216195 11.844 0.304 2.827 0.1648 0.0867 0.3793 50364TIP3 OH216196 9.659 4.687 12.673 0.6164 -0.2807 -0.1632 50364TIP3 H116197 9.578 4.727 12.705 0.7390 0.5506 -0.8345 50364TIP3 H216198 9.723 4.758 12.678 0.8951 -0.4523 -1.1795 50365TIP3 OH216199 8.745 8.261 0.239 -0.1365 -0.0293 0.0936 50365TIP3 H116200 8.749 8.295 0.149 -1.3272 1.9594 0.7220 50365TIP3 H216201 8.651 8.256 0.258 0.0925 -0.8958 1.0650 50366TIP3 OH216202 8.258 8.526 11.955 -0.1686 -0.0257 -0.5411 50366TIP3 H116203 8.227 8.446 11.912 1.1216 0.1400 -1.8810 50366TIP3 H216204 8.339 8.548 11.909 0.5724 0.9451 1.1409 50367TIP3 OH216205 10.917 5.471 3.927 -0.2690 0.1978 0.0570 50367TIP3 H116206 10.957 5.516 3.852 -0.2851 0.8490 0.4335 50367TIP3 H216207 10.845 5.528 3.953 1.5083 1.5179 2.4146 50368TIP3 OH216208 1.132 10.985 10.816 -0.1599 0.6198 0.1296 50368TIP3 H116209 1.191 11.026 10.753 0.7511 0.2439 0.7125 50368TIP3 H216210 1.129 10.893 10.790 -1.0703 0.7640 -0.3228 50369TIP3 OH216211 11.301 6.574 3.512 -0.1839 -0.6804 -0.2734 50369TIP3 H116212 11.281 6.663 3.483 2.0772 -0.1902 -0.5083 50369TIP3 H216213 11.290 6.577 3.607 2.1190 0.5919 0.0321 50370TIP3 OH216214 2.415 11.499 2.753 0.4981 -0.2264 -0.2984 50370TIP3 H116215 2.437 11.578 2.704 -0.3480 -0.5799 -1.2848 50370TIP3 H216216 2.389 11.531 2.840 0.4643 0.5396 -0.5821 50371TIP3 OH216217 1.995 8.482 12.997 0.1129 -0.5561 0.6766 50371TIP3 H116218 2.061 8.412 13.000 0.4169 -0.2618 0.8528 50371TIP3 H216219 1.912 8.435 12.995 0.3450 -0.9743 -1.3910 50372TIP3 OH216220 0.585 5.964 13.981 -0.5277 0.6151 0.1764 50372TIP3 H116221 0.587 6.041 14.038 3.0710 -0.2125 1.4426 50372TIP3 H216222 0.588 6.000 13.892 2.7729 2.1288 0.7421 50373TIP3 OH216223 3.458 4.447 10.601 -0.3665 0.3582 0.0575 50373TIP3 H116224 3.366 4.424 10.604 -0.2738 -0.2776 -1.2368 50373TIP3 H216225 3.463 4.518 10.538 0.0218 0.4799 0.2203 50374TIP3 OH216226 5.972 5.297 3.874 -0.0407 0.2997 -0.3988 50374TIP3 H116227 5.890 5.343 3.856 -2.0160 -2.5792 0.5301 50374TIP3 H216228 5.980 5.301 3.970 1.6309 1.6045 -0.5569 50375TIP3 OH216229 8.736 10.584 0.761 0.0638 0.4244 -0.2023 50375TIP3 H116230 8.699 10.496 0.757 -1.9904 1.2588 -0.9402 50375TIP3 H216231 8.728 10.618 0.672 2.0286 0.9367 -0.2264 50376TIP3 OH216232 7.358 3.975 10.195 0.1374 0.2379 0.9661 50376TIP3 H116233 7.379 3.955 10.104 2.8654 -0.0355 1.5806 50376TIP3 H216234 7.397 4.061 10.211 1.0169 -0.3633 2.2388 50377TIP3 OH216235 5.556 2.436 11.328 -0.2033 0.2236 -0.3720 50377TIP3 H116236 5.646 2.456 11.355 0.2832 -1.7340 -0.3826 50377TIP3 H216237 5.564 2.357 11.275 -2.0755 -0.8837 0.8879 50378TIP3 OH216238 5.291 9.904 10.482 -0.3651 -0.2861 -0.1631 50378TIP3 H116239 5.229 9.904 10.409 -0.2428 -0.7081 -0.2668 50378TIP3 H216240 5.310 9.812 10.498 -0.4460 -0.2067 0.4482 50379TIP3 OH216241 8.982 9.744 0.544 0.4608 -0.5725 0.1464 50379TIP3 H116242 8.909 9.775 0.490 0.5105 0.4062 0.6264 50379TIP3 H216243 9.059 9.753 0.487 0.5673 0.8114 0.4933 50380TIP3 OH216244 6.143 2.653 2.459 -0.4190 0.3358 -0.1783 50380TIP3 H116245 6.158 2.603 2.379 -1.8996 -0.1661 -0.1796 50380TIP3 H216246 6.072 2.713 2.436 -0.7868 0.2596 0.7209 50381TIP3 OH216247 8.130 4.846 13.531 -0.5359 -0.2721 -0.0733 50381TIP3 H116248 8.214 4.829 13.573 0.4967 -1.9933 -2.6214 50381TIP3 H216249 8.116 4.940 13.543 1.4162 -0.0646 0.9783 50382TIP3 OH216250 6.385 7.319 3.678 0.1591 -0.5054 0.8789 50382TIP3 H116251 6.305 7.268 3.672 1.3289 -2.2759 -0.6785 50382TIP3 H216252 6.380 7.380 3.605 0.1757 -0.5427 0.8465 50383TIP3 OH216253 2.915 5.309 12.320 0.1511 -0.1137 -0.6846 50383TIP3 H116254 2.945 5.220 12.339 -1.0832 -0.4959 -0.4303 50383TIP3 H216255 2.825 5.311 12.351 -0.0879 1.0014 -1.3999 50384TIP3 OH216256 1.481 3.422 3.931 0.5106 -0.0517 0.1908 50384TIP3 H116257 1.479 3.331 3.901 -1.1717 0.3281 -0.9741 50384TIP3 H216258 1.413 3.426 3.998 1.9049 -0.0666 1.6754 50385TIP3 OH216259 3.645 4.871 0.985 0.1880 0.0436 -0.2893 50385TIP3 H116260 3.684 4.813 1.050 0.0647 -0.7295 -0.8957 50385TIP3 H216261 3.678 4.958 1.007 1.6332 -0.4818 -0.3268 50386TIP3 OH216262 1.378 8.121 0.214 -0.8730 -0.1539 0.2760 50386TIP3 H116263 1.429 8.181 0.269 -1.0083 1.0756 -0.8950 50386TIP3 H216264 1.335 8.062 0.276 0.4147 0.0282 1.3834 50387TIP3 OH216265 10.944 2.733 12.860 -0.6607 0.1044 0.0627 50387TIP3 H116266 10.876 2.744 12.793 -0.0343 0.2388 -0.5650 50387TIP3 H216267 10.962 2.639 12.861 0.6395 0.2998 -1.3111 50388TIP3 OH216268 6.271 7.872 13.887 0.6455 -0.2141 -0.7773 50388TIP3 H116269 6.339 7.805 13.883 0.1483 -0.9633 1.6555 50388TIP3 H216270 6.209 7.848 13.819 1.7739 -0.6985 -1.6622 50389TIP3 OH216271 8.005 10.210 10.587 -0.2979 0.5316 0.0234 50389TIP3 H116272 7.959 10.140 10.632 -0.9532 1.2512 0.5038 50389TIP3 H216273 8.060 10.250 10.655 -0.4406 0.9074 -0.0778 50390TIP3 OH216274 4.086 0.655 10.238 0.5179 -0.4927 0.3025 50390TIP3 H116275 3.998 0.680 10.210 0.7677 2.6744 1.9617 50390TIP3 H216276 4.073 0.573 10.287 -1.2603 -0.8338 -0.6675 50391TIP3 OH216277 8.596 4.817 2.894 0.1445 0.2983 0.5557 50391TIP3 H116278 8.670 4.770 2.854 0.5848 0.2857 1.3715 50391TIP3 H216279 8.636 4.882 2.951 -0.4762 1.0267 0.1779 50392TIP3 OH216280 10.554 2.739 10.084 -0.2292 -0.1185 -0.4911 50392TIP3 H116281 10.575 2.797 10.157 -0.5696 -0.0492 -0.4466 50392TIP3 H216282 10.614 2.665 10.094 0.0665 0.1285 -0.4306 50393TIP3 OH216283 4.711 8.797 13.083 0.1007 -0.9706 -0.0594 50393TIP3 H116284 4.751 8.873 13.039 2.2046 -2.8532 -1.6278 50393TIP3 H216285 4.766 8.782 13.159 -1.2356 -0.0929 1.1503 50394TIP3 OH216286 9.663 8.292 2.710 -0.3983 0.3860 0.4424 50394TIP3 H116287 9.649 8.239 2.632 1.1974 1.0709 -0.3739 50394TIP3 H216288 9.616 8.247 2.779 -0.1980 -1.3502 -0.4987 50395TIP3 OH216289 8.877 3.240 0.094 0.0229 0.5956 0.0785 50395TIP3 H116290 8.961 3.282 0.076 -0.6423 1.4933 -1.0780 50395TIP3 H216291 8.851 3.275 0.179 0.1694 1.4126 -0.1976 50396TIP3 OH216292 0.425 10.810 0.055 -0.6405 -0.2872 0.5334 50396TIP3 H116293 0.335 10.837 0.072 -0.3162 0.8929 0.4532 50396TIP3 H216294 0.474 10.843 0.131 -0.0527 0.3188 -0.1021 50397TIP3 OH216295 3.814 3.834 1.534 -0.3337 -0.4022 -0.2549 50397TIP3 H116296 3.740 3.871 1.485 -0.5151 -1.6448 -0.9572 50397TIP3 H216297 3.774 3.784 1.604 -0.1093 0.0655 0.2133 50398TIP3 OH216298 10.152 11.951 1.352 0.4554 -0.3626 0.0108 50398TIP3 H116299 10.076 11.956 1.410 1.4780 -0.1103 1.3777 50398TIP3 H216300 10.130 12.008 1.278 -0.3451 0.3967 0.8084 50399TIP3 OH216301 8.808 6.226 13.924 -0.7021 0.5609 -0.0454 50399TIP3 H116302 8.723 6.255 13.890 -0.3079 1.0282 -0.6783 50399TIP3 H216303 8.816 6.136 13.893 -1.5686 0.0146 1.2173 50400TIP3 OH216304 9.030 10.785 0.128 0.7776 0.0783 0.4725 50400TIP3 H116305 9.120 10.752 0.132 -0.0069 -2.7000 -1.5904 50400TIP3 H216306 9.035 10.863 0.071 1.9751 0.5142 1.1483 50401TIP3 OH216307 9.302 5.961 13.053 -0.6639 -0.2001 -0.0477 50401TIP3 H116308 9.393 5.986 13.038 -0.6255 -0.7752 -0.8264 50401TIP3 H216309 9.275 6.012 13.130 0.0435 0.6201 -0.3352 50402TIP3 OH216310 7.592 1.398 12.724 -0.2213 -0.1537 0.3092 50402TIP3 H116311 7.671 1.345 12.735 1.1956 2.0257 1.2319 50402TIP3 H216312 7.619 1.469 12.666 -1.9014 -0.0539 -0.4075 50403TIP3 OH216313 9.827 1.658 10.167 0.5689 -0.9876 -0.4167 50403TIP3 H116314 9.920 1.643 10.149 0.7220 -1.9495 1.0155 50403TIP3 H216315 9.781 1.602 10.105 0.9085 -0.2400 -1.3771 50404TIP3 OH216316 2.961 3.100 9.205 -0.0459 0.6512 0.5458 50404TIP3 H116317 2.874 3.137 9.189 0.1256 1.0490 0.5238 50404TIP3 H216318 3.010 3.120 9.125 0.0839 0.4831 0.5835 50405TIP3 OH216319 9.568 3.202 12.784 0.9648 0.4816 -0.2912 50405TIP3 H116320 9.503 3.254 12.738 1.1780 0.4440 -0.6328 50405TIP3 H216321 9.576 3.244 12.870 0.1034 0.1738 -0.0463 50406TIP3 OH216322 1.108 9.937 9.799 -0.4842 -0.6927 0.2617 50406TIP3 H116323 1.152 9.866 9.847 -0.1910 -1.8852 -1.6561 50406TIP3 H216324 1.115 9.911 9.707 -2.2611 0.7842 -0.3482 50407TIP3 OH216325 11.334 5.900 0.567 0.1153 0.4120 0.1285 50407TIP3 H116326 11.421 5.927 0.596 0.2767 -0.9232 0.9744 50407TIP3 H216327 11.341 5.806 0.556 -1.3879 0.1861 0.8317 50408TIP3 OH216328 1.327 11.317 2.043 0.0108 0.4139 -0.3953 50408TIP3 H116329 1.418 11.300 2.018 0.4312 -0.0350 1.3159 50408TIP3 H216330 1.326 11.410 2.065 -0.3026 0.7508 -1.7351 50409TIP3 OH216331 6.183 3.258 4.819 0.4946 -0.0703 -0.2888 50409TIP3 H116332 6.162 3.292 4.732 2.4168 0.2299 -0.6840 50409TIP3 H216333 6.119 3.189 4.834 1.3894 -1.6082 -2.8827 50410TIP3 OH216334 3.852 3.032 12.929 -0.0601 0.1573 0.1017 50410TIP3 H116335 3.898 2.951 12.953 -1.3271 -0.1182 1.8205 50410TIP3 H216336 3.919 3.100 12.936 0.9859 -0.6943 -1.1974 50411TIP3 OH216337 5.188 8.602 1.829 0.6728 0.0097 0.1139 50411TIP3 H116338 5.211 8.644 1.746 0.4464 -0.6257 -0.2806 50411TIP3 H216339 5.110 8.648 1.859 -0.2840 -0.8790 -0.9187 50412TIP3 OH216340 8.932 1.619 3.844 -0.3282 -0.0028 0.6558 50412TIP3 H116341 8.920 1.714 3.831 -0.1043 0.1471 1.5074 50412TIP3 H216342 8.854 1.580 3.805 0.2243 0.4240 -0.9876 50413TIP3 OH216343 1.472 1.183 2.475 -0.5614 -0.5165 0.0806 50413TIP3 H116344 1.434 1.096 2.488 -1.7655 -0.0653 -0.2722 50413TIP3 H216345 1.427 1.238 2.538 -0.2733 -0.0270 -0.1406 50414TIP3 OH216346 4.661 10.407 2.651 0.1700 0.0493 -0.1758 50414TIP3 H116347 4.686 10.494 2.622 0.8669 -0.2493 -0.4907 50414TIP3 H216348 4.604 10.422 2.726 3.4955 0.7228 2.4167 50415TIP3 OH216349 3.336 9.039 13.269 0.3187 0.1061 -0.3533 50415TIP3 H116350 3.248 9.023 13.302 -0.3583 1.3633 -1.4279 50415TIP3 H216351 3.357 9.127 13.299 1.8535 -0.7185 1.1507 50416TIP3 OH216352 3.519 1.699 9.358 0.4852 -0.0351 0.1406 50416TIP3 H116353 3.600 1.680 9.404 0.4292 1.7291 1.0378 50416TIP3 H216354 3.540 1.772 9.300 -0.1610 -0.3707 -0.5406 50417TIP3 OH216355 11.992 10.936 12.783 -0.0199 0.3089 0.1221 50417TIP3 H116356 11.950 11.005 12.835 -0.6077 -0.0522 0.1371 50417TIP3 H216357 12.082 10.933 12.816 -0.1650 0.6355 0.5619 50418TIP3 OH216358 0.497 1.392 3.656 -0.6369 -0.0996 0.2279 50418TIP3 H116359 0.580 1.430 3.628 -0.8209 0.4671 0.4394 50418TIP3 H216360 0.495 1.406 3.751 0.0874 -2.1989 0.6169 50419TIP3 OH216361 7.259 2.171 11.375 -0.3046 -0.0709 0.5524 50419TIP3 H116362 7.325 2.178 11.445 0.8013 -0.7416 -0.3884 50419TIP3 H216363 7.221 2.259 11.370 1.3906 0.6924 0.3101 50420TIP3 OH216364 4.249 9.053 4.955 0.3242 0.7440 0.1089 50420TIP3 H116365 4.262 9.039 5.049 3.7220 0.1670 -0.3148 50420TIP3 H216366 4.293 8.978 4.914 0.8472 2.1127 -1.9658 50421TIP3 OH216367 3.373 1.934 9.399 0.3388 -0.1637 -0.5797 50421TIP3 H116368 3.281 1.912 9.385 0.1820 -0.1311 0.3607 50421TIP3 H216369 3.417 1.850 9.411 0.4593 -0.1865 -1.1461 50422TIP3 OH216370 2.790 1.608 11.756 0.2878 0.4459 -0.1495 50422TIP3 H116371 2.860 1.610 11.822 -0.4413 -0.2498 0.6757 50422TIP3 H216372 2.740 1.688 11.773 1.4297 1.4856 -1.4066 50423TIP3 OH216373 1.147 0.299 12.064 0.7956 -0.5905 0.4081 50423TIP3 H116374 1.161 0.348 11.982 0.2514 -1.4013 -0.1918 50423TIP3 H216375 1.053 0.282 12.065 0.7129 -0.1526 1.4749 50424TIP3 OH216376 10.841 1.532 1.611 -0.0594 -0.2530 0.1785 50424TIP3 H116377 10.809 1.442 1.601 -0.6617 0.0663 -0.9411 50424TIP3 H216378 10.819 1.575 1.528 2.5806 0.2324 -0.3682 50425TIP3 OH216379 9.535 1.746 13.660 -0.3145 -0.2839 0.0276 50425TIP3 H116380 9.626 1.714 13.657 -0.2427 0.0037 -1.0876 50425TIP3 H216381 9.485 1.682 13.610 -0.3088 0.8608 -1.4905 50426TIP3 OH216382 3.086 0.901 1.191 -0.1765 -0.3170 0.1126 50426TIP3 H116383 3.148 0.970 1.166 0.9253 -0.5582 2.0124 50426TIP3 H216384 3.097 0.835 1.123 -0.0103 0.6156 -0.8094 50427TIP3 OH216385 2.563 12.207 1.008 -0.2044 0.3524 0.2523 50427TIP3 H116386 2.564 12.255 0.926 1.8201 -0.5380 -0.3083 50427TIP3 H216387 2.655 12.205 1.036 -0.0887 -3.4001 0.0739 50428TIP3 OH216388 4.509 0.584 11.806 0.3993 -0.0473 0.0814 50428TIP3 H116389 4.452 0.557 11.878 1.5148 0.3774 1.1773 50428TIP3 H216390 4.554 0.662 11.840 1.4216 -0.2152 -0.8313 50429TIP3 OH216391 5.652 5.016 11.487 0.4833 -0.0406 0.4771 50429TIP3 H116392 5.706 5.092 11.464 1.5641 -1.0899 -0.6348 50429TIP3 H216393 5.615 4.987 11.404 -0.2351 -0.5075 0.9509 50430TIP3 OH216394 3.739 3.486 0.144 0.5354 -0.2998 -0.2445 50430TIP3 H116395 3.648 3.509 0.123 0.5971 0.2285 0.0423 50430TIP3 H216396 3.731 3.426 0.219 0.3437 -1.7702 -1.4063 50431TIP3 OH216397 6.316 0.296 9.972 0.2184 0.4612 -0.3586 50431TIP3 H116398 6.374 0.328 9.903 -0.6853 -1.1651 -1.9556 50431TIP3 H216399 6.332 0.201 9.975 -0.3702 0.3691 1.1120 50432TIP3 OH216400 5.700 0.885 13.947 -0.7531 -0.0873 -0.0508 50432TIP3 H116401 5.722 0.855 14.036 -1.0218 -2.7701 -0.8138 50432TIP3 H216402 5.784 0.892 13.902 -0.5936 1.5147 0.4197 50433TIP3 OH216403 6.317 5.445 1.082 -0.1231 0.2284 0.8512 50433TIP3 H116404 6.292 5.459 1.173 -1.1593 -0.2319 0.6491 50433TIP3 H216405 6.364 5.524 1.057 1.8440 -0.3947 2.3380 50434TIP3 OH216406 8.856 5.161 11.787 0.2515 0.0720 0.2958 50434TIP3 H116407 8.836 5.095 11.721 -1.0004 0.3629 0.3538 50434TIP3 H216408 8.951 5.157 11.797 0.1352 -2.2285 0.8557 50435TIP3 OH216409 2.263 10.659 3.948 0.1870 -0.5890 -0.2981 50435TIP3 H116410 2.168 10.657 3.959 0.1736 -0.8000 -0.4422 50435TIP3 H216411 2.283 10.579 3.899 0.4268 -0.4937 -0.3569 50436TIP3 OH216412 0.309 10.541 1.204 -0.2756 0.1402 0.3520 50436TIP3 H116413 0.386 10.489 1.227 -1.0086 -1.2669 -0.2440 50436TIP3 H216414 0.335 10.589 1.125 -0.0535 -0.4378 0.0704 50437TIP3 OH216415 5.547 1.508 11.693 -0.6566 -0.0733 -0.4684 50437TIP3 H116416 5.497 1.443 11.645 1.0114 -2.0137 0.2720 50437TIP3 H216417 5.599 1.457 11.755 0.1731 2.0428 0.6632 50438TIP3 OH216418 0.507 7.544 4.841 -0.0288 -0.3897 0.0676 50438TIP3 H116419 0.418 7.528 4.811 -0.0152 1.3927 -1.1063 50438TIP3 H216420 0.520 7.639 4.828 1.1450 -0.1171 2.6800 50439TIP3 OH216421 11.507 2.053 0.172 0.2280 0.1771 -0.5094 50439TIP3 H116422 11.487 2.142 0.141 -2.4790 -0.3820 -0.6087 50439TIP3 H216423 11.602 2.046 0.165 0.2961 2.1645 -3.0300 50440TIP3 OH216424 5.093 9.550 10.641 0.4191 0.0020 0.2540 50440TIP3 H116425 5.089 9.514 10.730 -0.7824 -1.1129 -0.2144 50440TIP3 H216426 5.178 9.595 10.637 1.7297 -2.2140 1.1202 50441TIP3 OH216427 5.600 10.922 13.324 0.2001 -0.0755 -0.2057 50441TIP3 H116428 5.616 10.857 13.392 -0.5032 1.6332 1.6852 50441TIP3 H216429 5.511 10.953 13.341 -0.8942 -1.1173 -3.3082 50442TIP3 OH216430 9.222 3.767 11.603 0.5179 -0.1298 0.5069 50442TIP3 H116431 9.260 3.689 11.643 -2.4906 -1.8254 0.3287 50442TIP3 H216432 9.276 3.784 11.526 1.8580 -1.3858 1.1290 50443TIP3 OH216433 0.968 7.053 10.497 -0.3241 0.0062 0.2185 50443TIP3 H116434 0.922 7.130 10.532 0.4889 0.0063 1.3546 50443TIP3 H216435 0.927 7.037 10.413 -0.0503 2.1298 -0.3869 50444TIP3 OH216436 6.556 11.292 11.940 0.2183 -0.0795 -0.5113 50444TIP3 H116437 6.596 11.205 11.946 0.6654 0.1106 -0.7040 50444TIP3 H216438 6.552 11.311 11.846 -0.4627 -0.1544 -0.5065 50445TIP3 OH216439 2.259 3.166 11.347 0.1205 -0.5078 0.2234 50445TIP3 H116440 2.309 3.236 11.389 -2.0834 0.9835 0.5007 50445TIP3 H216441 2.319 3.131 11.280 1.5895 1.0604 0.6463 50446TIP3 OH216442 0.406 4.980 2.976 -0.0377 0.2470 -0.3325 50446TIP3 H116443 0.394 4.905 3.035 1.3326 0.2869 0.0198 50446TIP3 H216444 0.474 4.951 2.914 -0.6319 0.6333 -1.1885 50447TIP3 OH216445 9.256 7.384 10.978 -0.3719 -0.3148 -0.3309 50447TIP3 H116446 9.175 7.359 11.022 -0.0976 1.1725 1.1376 50447TIP3 H216447 9.236 7.467 10.935 0.5647 0.5470 0.8136 50448TIP3 OH216448 8.480 0.379 5.018 0.2938 -0.3526 -0.3102 50448TIP3 H116449 8.540 0.366 5.090 0.6075 -0.7314 -0.6353 50448TIP3 H216450 8.451 0.291 4.994 -1.3140 -0.1099 0.6066 50449TIP3 OH216451 3.800 4.522 12.014 -0.1703 0.2011 -0.0523 50449TIP3 H116452 3.731 4.486 11.957 1.3997 -2.5469 -0.4162 50449TIP3 H216453 3.765 4.606 12.043 -3.6623 -1.0009 -0.2293 50450TIP3 OH216454 11.491 7.719 4.520 -0.0089 -0.5362 0.3505 50450TIP3 H116455 11.415 7.674 4.558 1.5325 -1.7460 2.1788 50450TIP3 H216456 11.539 7.752 4.595 1.1789 0.4101 -0.7817 50451TIP3 OH216457 10.430 9.820 3.571 -0.4237 -0.2537 -0.6034 50451TIP3 H116458 10.375 9.868 3.509 -0.3345 -0.0872 -0.5555 50451TIP3 H216459 10.463 9.887 3.631 0.0746 -0.3043 -0.8158 50452TIP3 OH216460 9.424 8.879 0.285 0.5916 0.2284 -0.5781 50452TIP3 H116461 9.514 8.887 0.255 1.0074 1.9828 0.9744 50452TIP3 H216462 9.391 8.800 0.241 3.5342 -1.7461 0.4227 50453TIP3 OH216463 1.410 10.194 10.284 0.1115 -0.0648 0.4157 50453TIP3 H116464 1.426 10.135 10.210 1.0995 0.3468 0.2778 50453TIP3 H216465 1.322 10.172 10.314 0.5653 -1.8243 0.5637 50454TIP3 OH216466 10.162 8.995 13.741 0.3582 -0.2052 0.4925 50454TIP3 H116467 10.123 9.076 13.710 0.5501 -0.0279 0.7144 50454TIP3 H216468 10.203 9.018 13.824 2.6202 0.0915 -0.6277 50455TIP3 OH216469 11.968 3.805 10.413 -0.1603 -0.3565 0.0957 50455TIP3 H116470 11.910 3.793 10.488 -2.7018 1.0346 -1.5238 50455TIP3 H216471 12.013 3.721 10.404 -2.2880 -1.7040 1.1496 50456TIP3 OH216472 3.662 5.626 13.660 0.2690 -0.1666 -0.4856 50456TIP3 H116473 3.658 5.619 13.756 2.4692 -0.6974 -0.3902 50456TIP3 H216474 3.659 5.536 13.629 1.1354 -0.0953 -0.8116 50457TIP3 OH216475 4.432 3.796 10.211 0.2277 -0.1147 -0.0273 50457TIP3 H116476 4.452 3.777 10.303 -0.4141 1.4986 0.4936 50457TIP3 H216477 4.516 3.789 10.166 0.7022 -0.1241 0.8350 50458TIP3 OH216478 0.448 7.477 13.877 -0.5596 0.3757 0.4781 50458TIP3 H116479 0.524 7.524 13.842 -1.2427 0.3512 -1.1516 50458TIP3 H216480 0.391 7.546 13.912 0.5399 0.3328 2.4974 50459TIP3 OH216481 11.856 3.704 9.952 0.7670 0.0975 -0.2353 50459TIP3 H116482 11.821 3.765 9.887 1.5035 -0.7941 -1.5273 50459TIP3 H216483 11.890 3.759 10.022 0.4053 1.1132 -0.8391 50460TIP3 OH216484 12.007 1.913 11.916 -0.5905 -0.1914 -0.4015 50460TIP3 H116485 11.998 1.821 11.890 0.3265 -0.4853 0.2843 50460TIP3 H216486 12.081 1.945 11.865 -1.6634 0.5510 -1.5821 50461TIP3 OH216487 9.897 10.742 3.877 -0.1101 -0.0434 0.8937 50461TIP3 H116488 9.916 10.831 3.907 0.3853 0.2124 -0.1293 50461TIP3 H216489 9.973 10.717 3.825 -0.9664 -0.4258 -0.2049 50462TIP3 OH216490 2.669 1.527 14.115 -0.5050 -0.3217 -0.7237 50462TIP3 H116491 2.658 1.622 14.107 -0.8860 -0.1316 1.3805 50462TIP3 H216492 2.757 1.517 14.152 -0.2237 -0.8338 -1.5201 50463TIP3 OH216493 3.924 9.047 1.616 -0.6126 -0.1543 -0.5692 50463TIP3 H116494 4.011 9.010 1.631 -0.8889 -0.6764 -0.2331 50463TIP3 H216495 3.895 9.077 1.703 -1.2378 -1.0251 -0.4640 50464TIP3 OH216496 2.290 8.122 9.349 0.2076 -0.3252 0.0842 50464TIP3 H116497 2.216 8.089 9.297 -0.0383 -0.6832 0.6514 50464TIP3 H216498 2.326 8.193 9.297 1.3798 -2.0999 -1.6863 50465TIP3 OH216499 10.490 2.809 0.906 -0.1165 0.9542 0.4993 50465TIP3 H116500 10.484 2.834 0.999 -0.9554 2.8417 0.0076 50465TIP3 H216501 10.559 2.865 0.871 -0.4171 0.9066 -0.1819 50466TIP3 OH216502 8.301 7.468 12.309 0.3752 0.1726 -0.6365 50466TIP3 H116503 8.308 7.454 12.215 0.9605 -0.0219 -0.5664 50466TIP3 H216504 8.359 7.402 12.348 0.4011 0.4752 -0.1533 50467TIP3 OH216505 1.403 9.798 13.620 0.0949 -0.6949 -0.1448 50467TIP3 H116506 1.484 9.787 13.670 2.3677 3.4715 -2.3577 50467TIP3 H216507 1.411 9.735 13.547 1.9634 0.3701 -0.9177 50468TIP3 OH216508 10.959 9.028 13.234 -0.3195 -0.5110 -0.4412 50468TIP3 H116509 10.938 9.121 13.232 -1.4402 -0.7537 -0.6872 50468TIP3 H216510 10.915 8.991 13.158 1.2598 -1.0364 -1.1576 50469TIP3 OH216511 2.751 5.492 13.892 0.0278 0.1707 -0.0358 50469TIP3 H116512 2.800 5.436 13.952 -1.7123 0.5073 1.8071 50469TIP3 H216513 2.692 5.432 13.846 -1.0746 0.3028 1.1551 50470TIP3 OH216514 9.878 2.402 9.520 -0.7662 0.6279 -0.3233 50470TIP3 H116515 9.791 2.441 9.518 -0.6315 1.2064 2.0992 50470TIP3 H216516 9.929 2.458 9.578 0.7109 -0.6674 -0.2870 50471TIP3 OH216517 10.154 10.655 3.793 -0.1429 -1.0938 -0.0661 50471TIP3 H116518 10.113 10.588 3.738 0.8267 -0.1377 -2.0561 50471TIP3 H216519 10.247 10.633 3.791 -0.1492 -1.3893 1.7543 50472TIP3 OH216520 12.121 1.331 9.288 0.3650 -0.5890 -0.0278 50472TIP3 H116521 12.072 1.302 9.211 -2.1020 -0.6757 1.4550 50472TIP3 H216522 12.056 1.375 9.342 2.7688 2.6963 0.4551 50473TIP3 OH216523 0.092 3.497 10.919 0.4915 0.0062 -0.3356 50473TIP3 H116524 0.058 3.499 11.009 1.3344 -0.0802 -0.0085 50473TIP3 H216525 0.146 3.418 10.916 -0.1353 -0.4080 -1.1491 50474TIP3 OH216526 1.064 2.590 4.909 0.0794 0.4369 0.2095 50474TIP3 H116527 1.121 2.581 4.833 -1.6932 -0.6852 -1.0709 50474TIP3 H216528 1.001 2.657 4.884 -0.0877 0.5773 0.9868 50475TIP3 OH216529 8.910 11.767 4.399 0.0201 -0.1465 -0.0789 50475TIP3 H116530 8.868 11.693 4.355 -0.3349 -0.4088 0.6878 50475TIP3 H216531 8.976 11.727 4.456 0.5965 0.2022 -0.4829 50476TIP3 OH216532 10.724 9.918 4.861 0.1957 -0.3802 0.0032 50476TIP3 H116533 10.702 9.988 4.923 -0.5630 -0.6361 0.0306 50476TIP3 H216534 10.780 9.960 4.796 -0.0004 0.1753 0.1927 50477TIP3 OH216535 1.900 1.191 10.562 -0.1733 0.1442 -0.0703 50477TIP3 H116536 1.936 1.125 10.621 0.0809 0.8414 0.5692 50477TIP3 H216537 1.856 1.253 10.620 0.8818 1.3487 -0.5071 50478TIP3 OH216538 6.436 10.246 2.218 -0.2137 0.9133 -0.4295 50478TIP3 H116539 6.365 10.297 2.179 -0.3807 1.4440 0.5464 50478TIP3 H216540 6.426 10.260 2.312 1.0153 0.7613 -0.2708 50479TIP3 OH216541 7.056 11.569 4.936 -0.7256 0.1750 0.0847 50479TIP3 H116542 7.146 11.582 4.968 -0.8512 1.1388 0.0498 50479TIP3 H216543 7.059 11.483 4.893 0.5249 0.8073 -1.1518 50480TIP3 OH216544 2.745 3.893 3.866 -0.1271 0.1155 0.8429 50480TIP3 H116545 2.724 3.883 3.773 -1.0246 -1.2520 1.1635 50480TIP3 H216546 2.840 3.903 3.868 -0.2098 1.4762 -0.2949 50481TIP3 OH216547 4.022 4.245 0.309 -0.2307 -0.6609 0.0977 50481TIP3 H116548 4.095 4.307 0.313 -0.1407 -0.5756 -1.8483 50481TIP3 H216549 4.050 4.179 0.246 -1.7763 -0.6804 -0.6183 50482TIP3 OH216550 0.989 6.674 0.773 -0.8724 0.4990 -0.6546 50482TIP3 H116551 1.069 6.666 0.825 -1.4976 1.2478 0.4443 50482TIP3 H216552 0.954 6.585 0.768 0.3849 0.0259 -1.7684 50483TIP3 OH216553 4.334 2.326 13.917 -0.2135 0.0336 -0.0694 50483TIP3 H116554 4.307 2.281 13.997 0.2831 0.2935 0.2482 50483TIP3 H216555 4.291 2.277 13.847 -0.3821 -0.4031 0.3306 50484TIP3 OH216556 4.734 9.220 11.652 0.2632 -0.2111 -0.0662 50484TIP3 H116557 4.715 9.127 11.666 -0.5610 0.1278 1.2229 50484TIP3 H216558 4.776 9.249 11.733 0.2013 0.6232 -0.3243 50485TIP3 OH216559 2.196 11.135 1.055 0.1479 -0.4146 0.1483 50485TIP3 H116560 2.259 11.131 1.126 -0.0378 1.6544 0.4756 50485TIP3 H216561 2.129 11.197 1.085 -1.2594 -1.3933 -0.8113 50486TIP3 OH216562 0.281 1.609 2.567 -0.0188 0.3625 0.2415 50486TIP3 H116563 0.356 1.551 2.583 -0.6299 -0.3034 0.7825 50486TIP3 H216564 0.213 1.576 2.625 -0.8926 0.6487 -0.5889 50487TIP3 OH216565 8.653 6.586 12.214 0.1481 0.3682 -0.2829 50487TIP3 H116566 8.583 6.607 12.276 -0.3560 -1.1175 -0.2895 50487TIP3 H216567 8.648 6.654 12.147 -0.7236 0.7740 0.1784 50488TIP3 OH216568 6.892 2.343 12.410 -0.1295 0.2438 -0.4928 50488TIP3 H116569 6.902 2.327 12.504 -0.4522 0.3062 -0.4480 50488TIP3 H216570 6.807 2.306 12.388 1.1160 -2.3051 -1.3264 50489TIP3 OH216571 6.542 1.421 10.621 -0.4357 -0.4146 0.3067 50489TIP3 H116572 6.558 1.423 10.526 0.5081 -1.5123 0.4182 50489TIP3 H216573 6.599 1.489 10.656 0.4989 -1.1496 0.2375 50490TIP3 OH216574 2.667 11.184 1.263 -0.5252 -0.7498 0.3329 50490TIP3 H116575 2.702 11.249 1.202 0.1168 -1.3660 0.0359 50490TIP3 H216576 2.667 11.229 1.348 0.6940 -0.6133 0.2825 50491TIP3 OH216577 5.844 11.650 11.824 -0.0735 1.1402 -0.2281 50491TIP3 H116578 5.825 11.740 11.851 -1.9764 0.9583 -0.8085 50491TIP3 H216579 5.919 11.624 11.878 -1.4202 2.0194 2.2351 50492TIP3 OH216580 4.728 9.247 9.551 -0.0879 0.1622 -0.3314 50492TIP3 H116581 4.722 9.183 9.480 -0.8162 1.3295 -1.3654 50492TIP3 H216582 4.735 9.332 9.506 -1.3291 0.9998 0.9631 50493TIP3 OH216583 7.901 9.671 12.905 0.4395 -0.2075 -0.4010 50493TIP3 H116584 7.808 9.654 12.922 -0.2533 2.3966 -1.0939 50493TIP3 H216585 7.925 9.610 12.836 -1.3105 0.2784 -1.5047 50494TIP3 OH216586 9.217 9.895 9.649 0.5544 0.3113 -0.1988 50494TIP3 H116587 9.288 9.857 9.700 -0.0813 0.6461 0.9822 50494TIP3 H216588 9.143 9.837 9.663 -0.4870 1.9787 1.7945 50495TIP3 OH216589 6.231 4.280 1.851 0.6176 0.3433 -0.0677 50495TIP3 H116590 6.304 4.332 1.887 2.3468 -0.7828 -1.7687 50495TIP3 H216591 6.223 4.206 1.911 0.1528 0.9808 0.6880 50496TIP3 OH216592 7.559 7.985 0.420 0.1845 0.0119 0.5198 50496TIP3 H116593 7.472 7.979 0.457 -1.1673 0.3614 -2.2991 50496TIP3 H216594 7.588 8.074 0.441 -0.7014 0.3286 0.4416 50497TIP3 OH216595 8.493 3.220 0.022 -0.0275 -0.4129 0.2571 50497TIP3 H116596 8.520 3.187 14.169 0.5963 -0.2217 0.3762 50497TIP3 H216597 8.398 3.230 0.015 0.0912 0.2228 -0.6340 50498TIP3 OH216598 6.688 3.843 4.250 -0.6842 0.7524 -0.0171 50498TIP3 H116599 6.594 3.824 4.248 -0.6641 0.6973 -0.6278 50498TIP3 H216600 6.703 3.895 4.171 0.1146 -0.7534 -0.8933 50499TIP3 OH216601 6.394 10.268 2.501 -0.2210 0.0981 -0.0167 50499TIP3 H116602 6.431 10.347 2.539 -0.2867 0.0169 0.2160 50499TIP3 H216603 6.316 10.250 2.553 -1.0435 0.7103 -0.9934 50500TIP3 OH216604 8.346 8.100 9.245 -0.4720 0.0122 0.3647 50500TIP3 H116605 8.371 8.049 9.168 -0.4658 0.8035 -0.1693 50500TIP3 H216606 8.338 8.190 9.213 -2.6229 0.0346 0.7868 50501TIP3 OH216607 12.055 0.391 11.562 0.0578 0.0430 0.2674 50501TIP3 H116608 12.032 0.306 11.525 1.4415 -0.6169 0.8500 50501TIP3 H216609 11.971 0.434 11.579 -0.6381 -0.9025 -0.7155 50502TIP3 OH216610 1.585 3.018 11.205 0.6721 0.5393 -0.3612 50502TIP3 H116611 1.675 3.048 11.220 -0.1142 2.4853 0.9369 50502TIP3 H216612 1.574 2.945 11.266 1.1285 0.8437 0.1004 50503TIP3 OH216613 3.686 8.974 10.248 -1.0358 -0.2222 -0.0426 50503TIP3 H116614 3.722 9.062 10.255 0.1418 -0.5267 -1.6258 50503TIP3 H216615 3.672 8.946 10.338 -0.7890 1.3214 0.4975 50504TIP3 OH216616 8.656 2.136 10.485 -0.2121 -0.1637 -0.2036 50504TIP3 H116617 8.592 2.086 10.537 0.6443 -0.6435 0.4075 50504TIP3 H216618 8.713 2.069 10.447 -0.0261 0.2643 -0.6894 50505TIP3 OH216619 8.634 0.706 3.323 -0.0540 -0.3743 0.0089 50505TIP3 H116620 8.559 0.655 3.354 -0.7701 0.9402 0.5250 50505TIP3 H216621 8.679 0.648 3.261 0.1353 -2.2494 1.7940 50506TIP3 OH216622 8.382 4.654 11.712 -0.2322 0.2197 -0.4910 50506TIP3 H116623 8.318 4.663 11.642 -2.0260 -1.7543 0.7623 50506TIP3 H216624 8.420 4.567 11.699 0.7185 0.5512 -0.0339 50507TIP3 OH216625 4.747 6.740 11.069 0.2592 0.0222 -0.2767 50507TIP3 H116626 4.809 6.683 11.114 0.1448 0.8987 1.0365 50507TIP3 H216627 4.668 6.688 11.061 0.0530 0.0600 1.1906 50508TIP3 OH216628 1.423 3.199 12.690 -0.5398 0.6043 0.2655 50508TIP3 H116629 1.332 3.190 12.663 -0.4047 1.1078 -0.3905 50508TIP3 H216630 1.458 3.268 12.633 1.1940 -1.9527 -2.0655 50509TIP3 OH216631 2.187 10.873 13.966 0.0303 0.0773 -0.1955 50509TIP3 H116632 2.131 10.801 13.936 -0.6920 1.7863 -3.3430 50509TIP3 H216633 2.239 10.834 14.036 -1.9382 -2.8458 -0.1611 50510TIP3 OH216634 1.870 9.472 4.099 0.2984 0.0069 -0.4691 50510TIP3 H116635 1.803 9.531 4.066 2.3863 2.5832 -0.4353 50510TIP3 H216636 1.931 9.529 4.147 3.3085 -1.8748 -1.7434 50511TIP3 OH216637 2.148 3.334 1.485 -0.1254 -0.2126 -0.3372 50511TIP3 H116638 2.224 3.364 1.535 0.1016 0.4939 -1.0642 50511TIP3 H216639 2.103 3.272 1.542 -0.2226 1.0225 0.9758 50512TIP3 OH216640 11.845 1.301 10.770 -0.0969 0.2167 -0.6651 50512TIP3 H116641 11.921 1.263 10.727 -1.9627 -2.4869 -1.8825 50512TIP3 H216642 11.797 1.344 10.698 -0.9094 -0.2132 -0.3847 50513TIP3 OH216643 9.203 11.449 13.541 0.1751 -0.5357 0.2781 50513TIP3 H116644 9.118 11.465 13.582 1.3243 -0.6604 2.8921 50513TIP3 H216645 9.253 11.529 13.558 0.7802 -0.6719 -0.7778 50514TIP3 OH216646 9.281 8.349 4.295 -0.3517 0.5010 0.2854 50514TIP3 H116647 9.199 8.327 4.339 -0.0096 -0.2118 0.5750 50514TIP3 H216648 9.264 8.434 4.253 -0.7970 1.0050 1.4647 50515TIP3 OH216649 6.568 5.060 11.289 0.5970 0.4650 0.5711 50515TIP3 H116650 6.621 5.040 11.212 -0.6285 1.7303 -0.6748 50515TIP3 H216651 6.604 5.004 11.359 0.8814 -1.7550 -1.2317 50516TIP3 OH216652 11.159 8.349 12.589 -0.1355 0.1519 -0.3256 50516TIP3 H116653 11.239 8.384 12.551 -1.3883 1.7682 -1.6053 50516TIP3 H216654 11.095 8.351 12.518 -1.7005 0.2413 1.0119 50517TIP3 OH216655 9.793 10.513 12.961 0.3051 0.6588 0.2184 50517TIP3 H116656 9.698 10.504 12.947 0.4404 0.3842 -0.5797 50517TIP3 H216657 9.800 10.561 13.043 -0.5266 -0.3045 0.8977 50518TIP3 OH216658 1.755 3.868 12.477 0.0938 -0.6793 0.2925 50518TIP3 H116659 1.775 3.800 12.412 1.7614 0.3119 -0.2813 50518TIP3 H216660 1.757 3.950 12.428 -1.4696 -0.1330 1.0633 50519TIP3 OH216661 5.120 10.784 5.027 0.1544 -0.1454 -0.4110 50519TIP3 H116662 5.147 10.708 4.975 -1.9775 -0.4716 -1.1803 50519TIP3 H216663 5.114 10.855 4.964 -1.8716 -0.3998 -0.5825 50520TIP3 OH216664 2.605 0.182 9.920 -0.6795 -0.0362 -0.0552 50520TIP3 H116665 2.685 0.140 9.950 0.9657 2.5591 -0.5176 50520TIP3 H216666 2.568 0.222 9.998 1.2383 2.9535 -0.5206 50521TIP3 OH216667 5.828 9.445 11.822 0.3314 0.1659 0.0419 50521TIP3 H116668 5.737 9.472 11.812 0.3282 -0.0876 -0.6306 50521TIP3 H216669 5.832 9.406 11.910 0.1551 1.6032 0.7264 50522TIP3 OH216670 3.712 6.311 9.562 0.5883 0.7394 -0.0056 50522TIP3 H116671 3.635 6.353 9.524 -0.1082 0.3812 0.9718 50522TIP3 H216672 3.756 6.382 9.610 0.0792 0.6540 0.6163 50523TIP3 OH216673 9.451 5.872 1.854 0.0670 -0.0410 0.0424 50523TIP3 H116674 9.368 5.881 1.901 -0.6108 -1.5452 -0.7729 50523TIP3 H216675 9.426 5.870 1.762 1.0332 -0.3073 -0.2284 50524TIP3 OH216676 11.345 7.774 11.578 -0.5506 0.2494 0.2017 50524TIP3 H116677 11.274 7.806 11.521 -1.7280 0.5717 1.7728 50524TIP3 H216678 11.396 7.852 11.599 -1.0026 0.4004 0.7618 50525TIP3 OH216679 3.127 11.169 11.337 0.5699 0.5157 -1.0305 50525TIP3 H116680 3.069 11.112 11.387 0.2305 1.3903 -0.4014 50525TIP3 H216681 3.187 11.205 11.401 0.7163 0.9403 -1.3964 50526TIP3 OH216682 1.669 5.123 12.132 0.3682 -0.2621 0.2218 50526TIP3 H116683 1.610 5.153 12.202 1.1872 1.0326 0.4050 50526TIP3 H216684 1.615 5.126 12.053 -0.2911 -0.7816 0.6357 50527TIP3 OH216685 6.898 0.652 2.681 0.4727 -0.5342 -0.8856 50527TIP3 H116686 6.858 0.677 2.597 -2.0006 2.1616 0.8847 50527TIP3 H216687 6.825 0.648 2.742 2.1209 -2.9788 1.1265 50528TIP3 OH216688 11.107 4.613 3.601 0.2505 0.3333 0.0021 50528TIP3 H116689 11.048 4.659 3.662 -0.1538 -0.6251 0.3411 50528TIP3 H216690 11.175 4.678 3.582 -2.2245 2.4594 -2.4804 50529TIP3 OH216691 5.082 6.345 1.535 0.4019 0.0657 -0.3714 50529TIP3 H116692 5.143 6.369 1.605 -1.8997 1.1325 1.4270 50529TIP3 H216693 5.109 6.398 1.460 2.2091 -0.1931 0.0628 50530TIP3 OH216694 0.190 2.583 10.826 -0.0549 0.0158 0.4734 50530TIP3 H116695 0.159 2.554 10.740 -0.6030 0.6517 0.4472 50530TIP3 H216696 0.283 2.602 10.812 0.4702 -2.1759 0.6215 50531TIP3 OH216697 0.641 9.795 10.420 -0.2170 -0.0674 -0.3955 50531TIP3 H116698 0.585 9.733 10.468 -0.6922 0.1314 -0.6831 50531TIP3 H216699 0.606 9.795 10.331 0.3694 -0.0844 -0.6324 50532TIP3 OH216700 1.546 10.720 4.856 -0.7532 0.4877 0.1770 50532TIP3 H116701 1.543 10.641 4.910 2.2419 0.4793 0.4910 50532TIP3 H216702 1.623 10.767 4.887 -0.4054 1.7715 -2.3975 50533TIP3 OH216703 5.487 1.729 9.442 -0.2130 0.4396 0.0750 50533TIP3 H116704 5.468 1.722 9.348 0.6546 -0.5083 -0.0472 50533TIP3 H216705 5.429 1.664 9.482 1.8010 -1.6265 -0.1829 50534TIP3 OH216706 5.453 11.614 10.180 -0.3548 0.2024 -0.0588 50534TIP3 H116707 5.481 11.546 10.119 -0.7884 1.3231 -1.5526 50534TIP3 H216708 5.477 11.696 10.138 0.7920 1.0133 2.0154 50535TIP3 OH216709 6.815 7.594 0.492 0.0854 0.3793 0.5316 50535TIP3 H116710 6.897 7.546 0.477 2.4869 3.2878 3.0344 50535TIP3 H216711 6.753 7.527 0.521 1.9848 -1.7492 -0.0312 50536TIP3 OH216712 7.835 1.210 10.331 -0.5984 -0.2830 -0.3371 50536TIP3 H116713 7.900 1.181 10.394 -0.0286 0.6661 -0.4764 50536TIP3 H216714 7.751 1.199 10.376 -0.2385 -0.1397 0.3781 50537TIP3 OH216715 0.407 0.294 10.274 -0.4282 0.0199 0.0748 50537TIP3 H116716 0.382 0.385 10.286 -1.2548 -0.4173 1.9309 50537TIP3 H216717 0.338 0.257 10.219 -0.4718 0.3280 -0.0800 50538TIP3 OH216718 1.548 3.189 5.069 -0.1553 -0.5562 -0.5758 50538TIP3 H116719 1.626 3.138 5.046 -0.1300 -1.0097 0.4542 50538TIP3 H216720 1.490 3.125 5.110 -0.2484 0.1804 0.4675 50539TIP3 OH216721 2.524 6.741 12.862 0.8373 0.4934 0.0689 50539TIP3 H116722 2.510 6.824 12.909 0.9171 -0.6198 2.1992 50539TIP3 H216723 2.511 6.674 12.929 -0.0068 -1.2810 -1.7700 50540TIP3 OH216724 5.708 5.108 12.310 0.3869 0.6908 -0.1300 50540TIP3 H116725 5.698 5.180 12.372 0.9868 0.9480 -0.3335 50540TIP3 H216726 5.788 5.128 12.262 -0.0839 0.4992 -1.0075 50541TIP3 OH216727 11.067 12.029 9.984 -0.4306 -0.1655 0.7535 50541TIP3 H116728 11.152 12.031 9.940 -0.2725 -2.4239 0.8405 50541TIP3 H216729 11.052 12.119 10.012 1.5085 0.4507 -0.0502 50542TIP3 OH216730 7.353 9.011 1.509 -0.0314 -0.0825 0.1194 50542TIP3 H116731 7.278 8.983 1.456 -2.2316 0.3352 2.7928 50542TIP3 H216732 7.388 9.088 1.464 -2.1026 0.5462 -0.5127 50543TIP3 OH216733 5.807 11.616 10.042 0.1746 -0.3474 0.1782 50543TIP3 H116734 5.893 11.643 10.011 -0.6499 -0.2655 -2.2469 50543TIP3 H216735 5.758 11.697 10.053 -0.5847 -0.4995 -1.7285 50544TIP3 OH216736 11.902 10.310 11.673 -0.6214 -0.1018 0.2925 50544TIP3 H116737 11.960 10.385 11.682 -0.2713 -0.4794 1.4365 50544TIP3 H216738 11.962 10.234 11.673 -1.0852 -0.4867 1.3369 50545TIP3 OH216739 7.565 2.501 3.028 -0.1114 -0.0866 -0.5879 50545TIP3 H116740 7.642 2.498 3.084 -1.3983 -0.5900 1.2739 50545TIP3 H216741 7.582 2.436 2.959 0.4455 -1.4538 0.7807 50546TIP3 OH216742 9.875 0.296 8.900 0.1058 0.7618 -0.0372 50546TIP3 H116743 9.878 0.204 8.925 -0.1278 0.7316 -0.1169 50546TIP3 H216744 9.810 0.300 8.829 -1.2464 1.2606 1.1643 50547TIP3 OH216745 11.737 5.473 3.320 0.2484 -0.1017 -0.2075 50547TIP3 H116746 11.805 5.492 3.385 -0.9124 -0.0289 1.0404 50547TIP3 H216747 11.687 5.555 3.313 0.3216 -0.1285 -1.1657 50548TIP3 OH216748 11.515 7.216 9.094 0.1653 1.1233 -0.2663 50548TIP3 H116749 11.493 7.124 9.103 3.8198 0.2070 1.2561 50548TIP3 H216750 11.485 7.240 9.006 0.0962 -1.8310 -1.1471 50549TIP3 OH216751 3.029 11.989 2.623 0.2332 -0.4850 0.4887 50549TIP3 H116752 3.029 12.016 2.715 0.2708 0.9945 0.0864 50549TIP3 H216753 3.116 12.014 2.591 0.8708 -2.5724 0.4518 50550TIP3 OH216754 11.450 4.988 0.670 0.0639 0.4964 0.4898 50550TIP3 H116755 11.519 4.983 0.735 -0.2125 -2.3464 0.6765 50550TIP3 H216756 11.369 4.989 0.721 -0.1288 -0.8626 0.2432 50551TIP3 OH216757 10.779 8.592 11.088 0.4225 0.2649 0.2145 50551TIP3 H116758 10.707 8.569 11.146 -0.8353 2.6028 -0.2988 50551TIP3 H216759 10.747 8.569 11.001 2.8277 -4.5614 0.2550 50552TIP3 OH216760 0.988 11.142 9.174 0.0260 0.4751 0.5013 50552TIP3 H116761 0.924 11.207 9.202 -0.5992 0.8901 -1.7073 50552TIP3 H216762 1.067 11.193 9.155 -0.2035 0.4942 -0.4326 50553TIP3 OH216763 6.852 10.455 9.160 0.2186 0.0184 0.1822 50553TIP3 H116764 6.906 10.525 9.197 -0.5169 1.3625 -1.1979 50553TIP3 H216765 6.803 10.497 9.090 -2.4476 -1.2093 1.1914 50554TIP3 OH216766 7.964 10.304 3.082 -0.2260 -0.4375 -0.0769 50554TIP3 H116767 7.986 10.386 3.127 0.8711 -0.0036 -1.3682 50554TIP3 H216768 7.958 10.239 3.153 -0.1432 0.5428 0.8539 50555TIP3 OH216769 8.704 9.215 0.251 -0.4067 0.4161 0.0452 50555TIP3 H116770 8.614 9.192 0.276 -0.9951 1.6209 -0.8493 50555TIP3 H216771 8.696 9.251 0.163 0.5703 2.7646 0.8090 50556TIP3 OH216772 11.308 0.356 1.697 1.0876 -0.2581 -0.4999 50556TIP3 H116773 11.353 0.428 1.741 1.2553 -0.1618 -0.8251 50556TIP3 H216774 11.256 0.399 1.628 -2.8794 0.1554 2.4110 50557TIP3 OH216775 11.325 8.440 1.314 -0.9635 -0.0748 -0.1048 50557TIP3 H116776 11.322 8.345 1.314 -0.1694 -0.1679 2.7296 50557TIP3 H216777 11.398 8.463 1.372 -0.3431 2.2860 -1.6433 50558TIP3 OH216778 9.846 8.612 11.304 0.2392 -0.1970 0.5157 50558TIP3 H116779 9.822 8.692 11.257 -0.3029 0.1090 1.2764 50558TIP3 H216780 9.829 8.633 11.396 2.3779 -0.3630 1.0030 50559TIP3 OH216781 7.219 1.716 2.820 -0.3127 -0.2697 0.6203 50559TIP3 H116782 7.251 1.658 2.751 1.3708 -1.3695 2.2290 50559TIP3 H216783 7.138 1.674 2.850 -2.0852 1.1655 -1.7559 50560TIP3 OH216784 2.225 3.141 10.920 -0.6131 0.0615 -0.2493 50560TIP3 H116785 2.232 3.236 10.927 -0.1085 0.1418 -1.5600 50560TIP3 H216786 2.271 3.107 10.997 0.4732 0.8662 -0.5271 50561TIP3 OH216787 8.706 12.175 5.014 0.6367 0.0899 -0.1083 50561TIP3 H116788 8.624 12.225 5.023 -0.2099 -1.2354 -0.1354 50561TIP3 H216789 8.770 12.240 4.986 -0.1130 1.4113 1.0768 50562TIP3 OH216790 8.837 11.637 1.749 0.2402 -0.7125 0.1745 50562TIP3 H116791 8.819 11.704 1.683 0.1002 -0.2400 0.6831 50562TIP3 H216792 8.784 11.662 1.825 2.4894 0.3802 1.5098 50563TIP3 OH216793 6.650 4.413 13.258 -0.1660 -0.6571 1.0182 50563TIP3 H116794 6.605 4.493 13.230 -1.8717 -1.8261 0.2914 50563TIP3 H216795 6.738 4.421 13.221 0.1317 1.4470 2.0302 50564TIP3 OH216796 3.267 11.801 0.256 -0.0072 -0.1567 0.3061 50564TIP3 H116797 3.215 11.721 0.258 -0.6822 0.2333 -0.7551 50564TIP3 H216798 3.332 11.785 0.187 0.1453 0.0441 0.4018 50565TIP3 OH216799 12.252 8.513 9.873 0.4670 -0.0329 0.1791 50565TIP3 H116800 12.157 8.512 9.888 0.4861 0.1615 0.3116 50565TIP3 H216801 0.028 8.489 9.958 0.5535 0.3784 0.2583 50566TIP3 OH216802 9.844 3.458 2.348 -0.6667 -0.3562 0.6509 50566TIP3 H116803 9.932 3.423 2.358 -0.2499 0.2204 -0.6921 50566TIP3 H216804 9.857 3.547 2.317 -1.6478 -1.1128 -2.3316 50567TIP3 OH216805 8.199 0.280 9.513 -0.4095 0.1734 -0.1322 50567TIP3 H116806 8.115 0.325 9.506 -0.0199 0.8081 -0.7260 50567TIP3 H216807 8.251 0.313 9.440 -0.3385 -1.7312 -1.0067 50568TIP3 OH216808 0.322 6.003 5.011 -0.2688 -0.6470 -0.2139 50568TIP3 H116809 0.260 5.931 4.999 -1.4909 0.1854 0.7644 50568TIP3 H216810 0.284 6.075 4.961 0.6828 -0.5380 -0.7864 50569TIP3 OH216811 1.520 6.376 11.732 0.3046 -0.2488 0.1020 50569TIP3 H116812 1.613 6.398 11.734 0.2427 0.0502 -0.1769 50569TIP3 H216813 1.477 6.451 11.773 -0.0557 0.9967 -2.3688 50570TIP3 OH216814 10.266 8.150 4.786 0.1186 -0.4375 -0.2600 50570TIP3 H116815 10.192 8.154 4.725 0.4792 2.7403 -0.6896 50570TIP3 H216816 10.226 8.161 4.872 -0.0195 0.1786 -0.3968 50571TIP3 OH216817 12.108 2.029 11.220 -0.5144 -0.1327 0.4174 50571TIP3 H116818 12.082 2.110 11.262 -1.7021 1.2313 -2.6621 50571TIP3 H216819 12.069 2.033 11.133 0.4665 -3.4375 -0.3296 50572TIP3 OH216820 10.594 11.687 2.729 0.2108 -0.3548 0.6530 50572TIP3 H116821 10.639 11.617 2.776 -1.5121 -1.5430 0.6336 50572TIP3 H216822 10.526 11.716 2.789 0.0044 0.3295 0.0999 50573TIP3 OH216823 0.450 10.569 14.147 0.4888 0.0819 -0.3584 50573TIP3 H116824 0.448 10.656 14.188 1.1919 0.5885 -1.3465 50573TIP3 H216825 0.417 10.510 14.214 -0.0332 1.1184 0.3292 50574TIP3 OH216826 8.559 9.840 12.029 0.0427 -0.2057 -0.1534 50574TIP3 H116827 8.614 9.856 12.106 -1.0995 1.4127 0.3590 50574TIP3 H216828 8.619 9.851 11.954 0.5452 1.0291 0.4093 50575TIP3 OH216829 9.961 0.178 3.567 -0.2885 0.1386 -0.0850 50575TIP3 H116830 9.937 0.207 3.655 2.3637 1.2759 0.3573 50575TIP3 H216831 9.980 0.085 3.577 -2.7224 -0.4276 -0.1363 50576TIP3 OH216832 4.114 4.363 3.150 -0.5206 0.1726 -0.4224 50576TIP3 H116833 4.133 4.325 3.065 0.1056 2.9458 -1.6160 50576TIP3 H216834 4.063 4.441 3.131 0.4738 1.4090 1.6521 50577TIP3 OH216835 1.420 0.416 11.149 0.3476 -0.4456 -0.2388 50577TIP3 H116836 1.463 0.450 11.228 -0.5396 0.7600 -0.2613 50577TIP3 H216837 1.354 0.355 11.182 -0.3649 0.4406 -0.0181 50578TIP3 OH216838 7.623 7.710 13.858 -0.1303 -0.0657 0.3275 50578TIP3 H116839 7.663 7.703 13.945 -0.7291 -0.1323 0.6038 50578TIP3 H216840 7.531 7.692 13.873 0.0380 -1.8679 -0.6137 50579TIP3 OH216841 5.769 9.660 2.985 0.5373 -0.0571 0.4122 50579TIP3 H116842 5.859 9.682 2.958 0.4874 1.2535 1.2317 50579TIP3 H216843 5.720 9.658 2.903 1.0755 0.4003 0.0647 50580TIP3 OH216844 5.420 8.818 11.665 -0.0513 -0.3075 0.5587 50580TIP3 H116845 5.397 8.907 11.636 1.5302 -0.9497 -3.3866 50580TIP3 H216846 5.376 8.761 11.601 -1.1160 -2.4722 3.0497 50581TIP3 OH216847 0.086 0.270 11.220 0.0203 -0.0457 -0.2213 50581TIP3 H116848 0.090 0.326 11.298 1.3509 1.5775 -1.4119 50581TIP3 H216849 0.149 0.308 11.159 -1.5207 -0.8297 -2.4143 50582TIP3 OH216850 0.202 7.445 12.485 -0.0228 0.1943 -0.7029 50582TIP3 H116851 0.226 7.355 12.462 -0.1574 -0.4379 1.4096 50582TIP3 H216852 0.284 7.487 12.507 -0.2477 -1.3275 4.3536 50583TIP3 OH216853 4.814 10.967 5.739 -0.2834 0.1554 0.2041 50583TIP3 H116854 4.770 11.051 5.731 -1.4699 -0.3063 1.5299 50583TIP3 H216855 4.901 10.989 5.774 -0.0332 0.9262 -0.8472 50584TIP3 OH216856 8.403 1.644 2.481 -0.1792 -0.0670 0.0733 50584TIP3 H116857 8.394 1.679 2.393 -0.2527 -0.1641 0.0416 50584TIP3 H216858 8.313 1.626 2.509 -0.0905 -1.3719 -0.3780 50585TIP3 OH216859 3.706 4.996 3.444 -0.0985 0.7554 0.7549 50585TIP3 H116860 3.638 4.949 3.493 0.5926 1.0560 2.0416 50585TIP3 H216861 3.779 5.002 3.504 0.0967 2.8743 0.3845 50586TIP3 OH216862 10.776 1.831 4.070 0.0399 0.4090 0.2132 50586TIP3 H116863 10.821 1.799 4.149 1.2269 0.1276 -0.5592 50586TIP3 H216864 10.763 1.924 4.086 2.2935 0.8484 -0.1476 50587TIP3 OH216865 7.846 3.062 2.929 0.0240 0.2078 -0.3556 50587TIP3 H116866 7.824 2.988 2.985 -1.1591 0.6682 -0.1921 50587TIP3 H216867 7.883 3.127 2.988 -1.3150 0.7326 -0.0603 50588TIP3 OH216868 6.826 11.764 9.531 0.0354 -0.0092 0.6467 50588TIP3 H116869 6.843 11.854 9.503 1.7902 -0.9080 -1.4553 50588TIP3 H216870 6.759 11.732 9.470 -0.1867 -0.3196 1.0428 50589TIP3 OH216871 0.114 2.832 10.873 -0.2654 0.0390 -0.0197 50589TIP3 H116872 0.138 2.741 10.856 -0.0547 0.3781 -1.6630 50589TIP3 H216873 0.019 2.835 10.860 -0.1407 0.2440 -0.9232 50590TIP3 OH216874 8.478 6.336 0.297 0.4085 0.4279 0.0099 50590TIP3 H116875 8.427 6.403 0.252 -2.3754 -1.3550 0.3031 50590TIP3 H216876 8.520 6.285 0.227 0.0690 0.6159 -0.3294 50591TIP3 OH216877 11.677 6.473 4.189 0.3190 -0.3474 0.1663 50591TIP3 H116878 11.668 6.519 4.105 2.9807 -0.4168 -0.2769 50591TIP3 H216879 11.688 6.543 4.253 -0.4687 -0.3180 0.2783 50592TIP3 OH216880 10.195 6.141 2.050 0.2234 -0.1198 0.6643 50592TIP3 H116881 10.204 6.195 2.128 -2.2117 0.1866 0.8263 50592TIP3 H216882 10.172 6.054 2.083 2.5923 -0.9553 0.3444 50593TIP3 OH216883 0.105 1.075 12.878 0.2639 0.0509 0.3469 50593TIP3 H116884 0.114 1.168 12.900 2.7397 -0.3139 1.2028 50593TIP3 H216885 0.151 1.029 12.949 0.0831 -1.7703 -0.6532 50594TIP3 OH216886 6.754 2.923 2.081 -0.0271 -0.2492 -0.5298 50594TIP3 H116887 6.841 2.941 2.117 0.6628 0.1283 -2.2907 50594TIP3 H216888 6.733 2.999 2.028 -0.0459 -1.6125 -2.6021 50595TIP3 OH216889 11.055 6.078 3.452 -0.3432 -0.1267 0.2895 50595TIP3 H116890 10.964 6.057 3.431 0.4170 -1.8163 -1.6084 50595TIP3 H216891 11.087 6.128 3.377 0.9229 -1.6302 -0.2406 50596TIP3 OH216892 8.807 11.011 11.711 1.0015 -0.9478 -0.5142 50596TIP3 H116893 8.755 11.091 11.719 -1.2965 -2.2567 -1.3230 50596TIP3 H216894 8.885 11.038 11.663 0.5175 0.8923 -0.3501 50597TIP3 OH216895 12.160 3.253 14.189 -0.5754 0.3067 0.6295 50597TIP3 H116896 12.117 3.307 14.122 2.5139 0.7786 -1.1745 50597TIP3 H216897 12.215 3.315 0.004 -0.6941 -0.4975 1.8332 50598TIP3 OH216898 2.790 7.883 10.653 -0.0727 0.0089 0.2662 50598TIP3 H116899 2.747 7.811 10.699 0.2500 0.1979 0.8769 50598TIP3 H216900 2.760 7.962 10.697 1.0873 0.1282 0.8787 50599TIP3 OH216901 2.346 3.395 3.540 -0.0258 -0.1692 -0.0648 50599TIP3 H116902 2.411 3.331 3.512 0.8387 1.5704 -2.3862 50599TIP3 H216903 2.396 3.462 3.586 -0.1911 0.9370 -1.4328 50600TIP3 OH216904 2.934 0.909 13.481 -0.2008 -0.2615 0.0256 50600TIP3 H116905 2.901 0.986 13.435 -0.6862 -0.5081 -0.0561 50600TIP3 H216906 2.917 0.836 13.420 -1.2924 -0.6594 0.7743 50601TIP3 OH216907 5.129 0.081 5.389 -0.4625 0.2394 0.1194 50601TIP3 H116908 5.128 12.261 5.439 0.0763 -0.6252 -1.2418 50601TIP3 H216909 5.058 0.133 5.427 0.5600 0.0649 2.4663 50602TIP3 OH216910 3.129 8.764 0.140 -0.0407 -0.2431 0.2511 50602TIP3 H116911 3.185 8.724 0.073 -0.6095 -1.5100 0.4921 50602TIP3 H216912 3.139 8.858 0.127 -0.4753 -0.4378 -1.9241 50603TIP3 OH216913 6.296 4.650 12.457 -0.6646 -0.5991 0.2467 50603TIP3 H116914 6.384 4.672 12.426 -1.1120 0.8067 -0.0577 50603TIP3 H216915 6.277 4.714 12.524 -2.3161 0.5402 -1.2228 50604TIP3 OH216916 3.194 1.576 11.724 -0.1451 0.7861 0.4013 50604TIP3 H116917 3.127 1.596 11.789 0.5352 1.2907 0.9740 50604TIP3 H216918 3.148 1.578 11.641 -1.0224 0.1852 0.8594 50605TIP3 OH216919 0.549 4.552 12.828 0.0626 0.5696 0.0934 50605TIP3 H116920 0.595 4.470 12.844 -0.1352 0.0083 -1.8846 50605TIP3 H216921 0.517 4.579 12.914 1.7592 -0.4128 1.0893 50606TIP3 OH216922 8.605 2.096 12.063 0.6728 0.2095 -0.6984 50606TIP3 H116923 8.695 2.106 12.031 -0.1556 0.5354 -3.1012 50606TIP3 H216924 8.574 2.185 12.077 0.2337 0.1539 -1.3227 50607TIP3 OH216925 10.708 10.227 11.561 0.1970 -0.1637 -0.2862 50607TIP3 H116926 10.769 10.199 11.629 -1.8308 0.4319 1.9093 50607TIP3 H216927 10.702 10.322 11.571 -0.1239 -0.0588 -1.3323 50608TIP3 OH216928 1.677 5.591 12.201 0.1222 0.5668 -0.1282 50608TIP3 H116929 1.633 5.555 12.124 -0.1742 0.4471 0.0917 50608TIP3 H216930 1.720 5.515 12.241 1.5343 0.8916 -0.9965 50609TIP3 OH216931 11.544 1.535 4.202 -0.3630 -0.5280 -0.8508 50609TIP3 H116932 11.575 1.543 4.112 -0.9958 1.4784 -0.9310 50609TIP3 H216933 11.606 1.587 4.253 -1.3726 0.3716 -0.4946 50610TIP3 OH216934 10.175 6.860 13.292 0.3342 -0.3713 -0.5609 50610TIP3 H116935 10.147 6.769 13.292 0.3938 -0.3969 -1.3081 50610TIP3 H216936 10.096 6.909 13.316 0.5286 -0.6708 0.7172 50611TIP3 OH216937 3.324 5.377 10.074 -0.4192 0.0856 0.6613 50611TIP3 H116938 3.312 5.290 10.036 0.2637 -0.3565 1.4221 50611TIP3 H216939 3.416 5.380 10.100 -0.1834 1.3919 -0.1874 50612TIP3 OH216940 5.146 8.899 2.361 0.6180 0.1635 -0.4251 50612TIP3 H116941 5.219 8.850 2.399 -0.5966 -0.7906 0.7967 50612TIP3 H216942 5.125 8.965 2.426 -2.2568 -2.2416 1.3493 50613TIP3 OH216943 8.411 10.817 14.112 -0.2230 0.3864 -0.6276 50613TIP3 H116944 8.457 10.892 14.151 -0.2359 0.8576 -1.4898 50613TIP3 H216945 8.394 10.844 14.022 0.8181 -1.1191 -1.3097 50614TIP3 OH216946 0.205 6.974 10.471 0.1775 -0.1414 -0.2526 50614TIP3 H116947 0.255 7.025 10.535 0.5755 0.0972 -0.7433 50614TIP3 H216948 0.114 6.989 10.494 0.3151 -0.0948 0.2876 50615TIP3 OH216949 6.410 10.622 11.482 -0.5951 0.1570 -0.8048 50615TIP3 H116950 6.416 10.589 11.571 -0.1873 0.5015 -0.7055 50615TIP3 H216951 6.499 10.617 11.448 -0.7623 -0.0457 -1.2193 50616TIP3 OH216952 5.107 3.025 12.286 0.2965 -0.4070 0.4178 50616TIP3 H116953 5.033 2.968 12.267 -0.8496 0.9897 0.5192 50616TIP3 H216954 5.078 3.112 12.258 1.5039 0.3472 1.4202 50617TIP3 OH216955 4.951 5.553 1.471 -0.3080 0.1295 -0.8634 50617TIP3 H116956 4.901 5.614 1.416 -1.1602 1.0992 0.9221 50617TIP3 H216957 4.887 5.516 1.531 1.1470 2.1528 2.1570 50618TIP3 OH216958 7.812 3.731 3.937 -0.1459 0.5248 0.1325 50618TIP3 H116959 7.881 3.666 3.927 1.4166 2.3508 -2.0902 50618TIP3 H216960 7.857 3.808 3.973 -1.0814 1.5573 -0.8063 50619TIP3 OH216961 1.131 5.335 2.348 -0.1663 -0.6802 0.0623 50619TIP3 H116962 1.046 5.321 2.307 -0.9325 -0.6329 1.5526 50619TIP3 H216963 1.118 5.410 2.406 2.0626 2.1050 -2.7523 50620TIP3 OH216964 10.813 0.180 12.013 -0.1041 -0.4646 0.5825 50620TIP3 H116965 10.866 0.102 11.995 0.4342 -0.3759 1.6661 50620TIP3 H216966 10.802 0.221 11.928 0.3424 -1.2644 0.1183 50621TIP3 OH216967 4.298 11.468 12.239 -0.1214 -0.1638 0.6245 50621TIP3 H116968 4.316 11.557 12.211 1.6551 -0.6575 0.1105 50621TIP3 H216969 4.382 11.434 12.271 -0.9444 -1.3657 1.6490 50622TIP3 OH216970 5.200 0.941 3.258 -0.4160 -0.2750 -0.4964 50622TIP3 H116971 5.289 0.965 3.283 -0.4491 -0.2768 -0.3759 50622TIP3 H216972 5.194 0.847 3.276 -0.9163 0.0029 0.9475 50623TIP3 OH216973 1.522 7.661 13.297 0.3553 -0.0412 -0.0326 50623TIP3 H116974 1.559 7.736 13.345 0.2787 -0.7927 1.2408 50623TIP3 H216975 1.457 7.624 13.357 0.9036 -1.5672 -0.3406 50624TIP3 OH216976 5.399 4.077 3.844 0.0663 0.2202 0.0902 50624TIP3 H116977 5.309 4.043 3.853 -0.3984 0.6516 -2.2479 50624TIP3 H216978 5.451 4.000 3.822 0.5025 -0.1761 2.2199 50625TIP3 OH216979 2.350 1.564 6.000 0.2174 -0.4721 0.1664 50625TIP3 H116980 2.358 1.634 6.065 1.0996 0.6113 -1.0677 50625TIP3 H216981 2.438 1.530 5.990 0.4289 0.4773 -1.6041 50626TIP3 OH216982 11.470 8.766 13.966 -0.2482 -0.1762 -0.5263 50626TIP3 H116983 11.415 8.837 13.935 0.6607 0.6448 -0.2953 50626TIP3 H216984 11.414 8.715 14.024 -0.9657 0.2236 -0.8642 50627TIP3 OH216985 1.045 8.339 10.706 0.0645 0.1152 0.1031 50627TIP3 H116986 1.034 8.430 10.731 0.8468 0.0485 0.7612 50627TIP3 H216987 1.024 8.336 10.613 -1.1574 0.7239 0.3425 50628TIP3 OH216988 5.271 5.674 13.723 -0.3535 -0.1277 -0.1568 50628TIP3 H116989 5.235 5.616 13.790 -2.0142 1.6032 0.5615 50628TIP3 H216990 5.335 5.728 13.770 1.6876 -1.7223 -0.9628 50629TIP3 OH216991 8.200 3.881 3.942 -0.1074 -0.1283 -0.7976 50629TIP3 H116992 8.178 3.819 4.011 -0.7556 -0.9695 -1.7364 50629TIP3 H216993 8.293 3.866 3.925 -0.3360 -1.0648 -1.2304 50630TIP3 OH216994 0.676 6.847 0.183 0.1221 0.2202 0.3046 50630TIP3 H116995 0.638 6.880 0.264 -1.6382 2.2648 -1.2459 50630TIP3 H216996 0.618 6.880 0.114 0.9669 -2.2864 -1.7463 50631TIP3 OH216997 4.151 9.702 10.159 0.0730 -0.8069 0.6982 50631TIP3 H116998 4.214 9.632 10.176 0.8015 -0.5582 -0.8683 50631TIP3 H216999 4.078 9.658 10.114 0.0697 -0.7324 0.6307 50632TIP3 OH217000 7.507 12.052 0.645 0.2488 -0.1564 0.1583 50632TIP3 H117001 7.422 12.016 0.619 0.5678 -2.4062 1.8956 50632TIP3 H217002 7.508 12.046 0.740 3.1936 -2.5389 0.1369 50633TIP3 OH217003 0.486 5.174 10.335 0.2700 -0.3314 -0.0936 50633TIP3 H117004 0.495 5.126 10.418 0.3171 0.0538 0.1270 50633TIP3 H217005 0.571 5.164 10.293 0.6210 0.4160 0.4222 50634TIP3 OH217006 1.227 11.578 12.331 0.2273 -0.1716 -0.2599 50634TIP3 H117007 1.222 11.538 12.418 0.4428 -0.5117 -0.4022 50634TIP3 H217008 1.138 11.607 12.313 0.2822 0.3793 0.2987 50635TIP3 OH217009 8.955 11.834 3.974 0.0313 0.6781 -0.2280 50635TIP3 H117010 8.901 11.908 3.946 -0.3140 1.1111 1.4665 50635TIP3 H217011 9.045 11.866 3.965 0.2309 -0.4184 -4.1239 50636TIP3 OH217012 7.936 9.022 0.088 -0.3508 0.3926 -0.1615 50636TIP3 H117013 7.940 9.117 0.096 -0.3423 0.4099 -0.3692 50636TIP3 H217014 8.023 8.991 0.114 -0.7351 0.3494 1.1370 50637TIP3 OH217015 1.959 10.986 0.444 -0.5815 0.1765 0.4320 50637TIP3 H117016 1.950 11.047 0.517 -0.4087 0.8033 -0.0687 50637TIP3 H217017 2.004 10.910 0.483 1.1518 1.2356 0.5970 50638TIP3 OH217018 10.684 11.633 1.619 0.1502 -0.1476 -0.4114 50638TIP3 H117019 10.594 11.659 1.599 0.6850 0.3747 -2.2916 50638TIP3 H217020 10.682 11.610 1.712 -1.4254 1.9937 0.1514 50639TIP3 OH217021 0.876 2.964 0.646 0.1895 0.7923 -0.3274 50639TIP3 H117022 0.885 3.036 0.583 -0.6799 0.2399 -1.1099 50639TIP3 H217023 0.792 2.982 0.690 -1.4989 -1.1912 -2.5052 50640TIP3 OH217024 3.096 1.574 2.631 -0.3650 0.3634 -0.3802 50640TIP3 H117025 3.058 1.661 2.640 -0.6038 0.1583 0.7252 50640TIP3 H217026 3.181 1.589 2.588 -0.6023 1.0809 -0.6150 50641TIP3 OH217027 7.081 12.012 1.181 -0.3919 0.3825 0.1444 50641TIP3 H117028 7.000 11.983 1.224 0.4570 -0.9307 0.9296 50641TIP3 H217029 7.087 12.105 1.201 -1.8209 0.5480 -0.1124 50642TIP3 OH217030 3.385 8.958 10.317 -0.3088 0.8401 0.0106 50642TIP3 H117031 3.466 8.932 10.273 -1.4880 -0.8631 -1.3096 50642TIP3 H217032 3.395 9.051 10.334 0.7021 1.3577 -2.8999 50643TIP3 OH217033 9.266 4.197 14.153 -0.5150 0.1657 0.5994 50643TIP3 H117034 9.317 4.238 14.083 0.3738 1.7224 2.0711 50643TIP3 H217035 9.176 4.224 14.136 -0.1515 1.5044 0.6736 50644TIP3 OH217036 12.155 11.505 0.849 -0.2217 0.6187 -0.6987 50644TIP3 H117037 12.196 11.574 0.902 -1.1284 1.4166 -1.0034 50644TIP3 H217038 12.193 11.517 0.762 -0.2952 0.6674 -0.7245 50645TIP3 OH217039 8.242 11.538 9.232 0.2368 -0.3182 0.1943 50645TIP3 H117040 8.227 11.512 9.141 -1.0657 -0.8396 0.5226 50645TIP3 H217041 8.328 11.502 9.254 -0.5308 -2.4716 -0.0804 50646TIP3 OH217042 11.181 7.563 13.112 -0.3914 -0.0492 -0.0791 50646TIP3 H117043 11.088 7.576 13.131 -0.5362 0.9121 -1.3115 50646TIP3 H217044 11.218 7.651 13.113 0.8925 -0.5429 2.0760 50647TIP3 OH217045 3.169 3.122 1.434 -0.1006 0.3846 0.3468 50647TIP3 H117046 3.108 3.115 1.508 0.0614 1.9958 0.6755 50647TIP3 H217047 3.146 3.049 1.377 1.0452 -2.1594 2.8901 50648TIP3 OH217048 11.854 6.353 11.991 -0.0379 0.0120 0.4136 50648TIP3 H117049 11.939 6.397 11.995 0.7368 -1.1037 -1.7880 50648TIP3 H217050 11.790 6.423 12.000 1.1507 1.5052 -1.8534 50649TIP3 OH217051 0.931 10.172 10.764 -0.5196 -0.4405 0.2131 50649TIP3 H117052 0.841 10.141 10.772 -0.5685 -0.7033 -1.1096 50649TIP3 H217053 0.980 10.097 10.730 -0.1827 0.2238 -0.8204 50650TIP3 OH217054 0.895 0.380 2.457 0.1032 0.9759 0.2111 50650TIP3 H117055 0.882 0.358 2.549 0.8770 -0.3208 0.0243 50650TIP3 H217056 0.834 0.324 2.410 0.7960 0.5188 -0.1558 50651TIP3 OH217057 3.418 4.684 1.924 0.3719 -0.0146 0.2310 50651TIP3 H117058 3.323 4.675 1.931 0.1168 1.8536 -0.4357 50651TIP3 H217059 3.440 4.754 1.985 0.7458 2.2819 -2.3615 50652TIP3 OH217060 5.110 7.622 3.219 0.6000 0.0337 0.0284 50652TIP3 H117061 5.188 7.658 3.260 0.9944 -0.0715 -0.6148 50652TIP3 H217062 5.038 7.675 3.252 1.1903 1.5627 -1.0635 50653TIP3 OH217063 1.554 2.851 11.412 -0.0664 0.1913 -0.4071 50653TIP3 H117064 1.633 2.889 11.450 -0.2229 2.0110 -1.7673 50653TIP3 H217065 1.484 2.873 11.474 0.3972 -1.0017 0.5579 50654TIP3 OH217066 0.308 11.450 10.718 -0.4902 0.3109 0.4215 50654TIP3 H117067 0.314 11.502 10.638 -1.1627 -1.1739 -0.6152 50654TIP3 H217068 0.262 11.508 10.780 -1.1089 1.0154 -0.6635 50655TIP3 OH217069 3.627 3.728 12.240 0.2586 0.6966 -0.2838 50655TIP3 H117070 3.690 3.656 12.243 0.4254 0.7305 -2.0109 50655TIP3 H217071 3.618 3.756 12.331 1.1909 -0.6392 0.2482 50656TIP3 OH217072 10.526 0.279 2.948 -0.0328 0.1092 -0.0156 50656TIP3 H117073 10.534 0.259 3.041 0.5255 2.1116 0.4044 50656TIP3 H217074 10.549 0.197 2.904 -2.5442 -1.5675 1.5825 50657TIP3 OH217075 1.204 12.116 13.756 0.4580 0.1222 -0.1969 50657TIP3 H117076 1.154 12.120 13.675 -0.6070 0.9616 0.4906 50657TIP3 H217077 1.261 12.039 13.744 0.9637 0.7262 -2.0793 50658TIP3 OH217078 1.150 6.880 10.616 0.6228 -0.0992 -0.2480 50658TIP3 H117079 1.088 6.938 10.571 0.0330 0.6320 1.4242 50658TIP3 H217080 1.106 6.795 10.618 0.6067 -0.1112 -0.9433 50659TIP3 OH217081 6.348 2.978 11.031 0.1364 0.0569 -0.5578 50659TIP3 H117082 6.364 2.891 10.995 0.5375 -0.1534 0.1192 50659TIP3 H217083 6.401 2.982 11.111 -0.5940 0.5787 -0.0834 50660TIP3 OH217084 0.961 3.896 4.365 0.3795 0.1262 -0.2029 50660TIP3 H117085 0.976 3.802 4.376 1.2632 0.1315 -1.1437 50660TIP3 H217086 0.907 3.902 4.286 -0.9728 0.3500 0.7117 50661TIP3 OH217087 3.355 12.177 4.570 -0.0688 0.0462 0.1504 50661TIP3 H117088 3.391 12.176 4.481 0.0747 -0.5530 0.2092 50661TIP3 H217089 3.287 12.244 4.568 -0.9576 -0.8428 -0.7677 50662TIP3 OH217090 9.932 8.643 1.688 0.1083 -0.7124 0.1678 50662TIP3 H117091 10.001 8.577 1.681 -1.1246 -2.2489 1.6523 50662TIP3 H217092 9.978 8.727 1.676 2.0881 -1.7109 0.3181 50663TIP3 OH217093 3.450 1.354 12.728 -0.0692 0.0070 -0.4485 50663TIP3 H117094 3.501 1.333 12.650 -1.2506 0.3223 -1.3291 50663TIP3 H217095 3.367 1.390 12.694 -1.8359 -2.5503 0.8512 50664TIP3 OH217096 3.407 9.444 10.547 -0.1064 0.5388 -0.4830 50664TIP3 H117097 3.467 9.507 10.586 -0.0991 0.7312 -0.7982 50664TIP3 H217098 3.330 9.445 10.604 1.1885 -1.6475 1.4688 50665TIP3 OH217099 9.895 0.011 0.115 0.2431 0.1169 -0.2075 50665TIP3 H117100 9.880 0.041 0.026 -1.8851 -0.1915 -0.0106 50665TIP3 H217101 9.816 12.223 0.138 1.0062 -0.3675 1.6243 50666TIP3 OH217102 4.266 1.519 4.593 -0.9592 -0.2177 -0.4795 50666TIP3 H117103 4.333 1.495 4.528 -1.0226 2.6201 -1.7449 50666TIP3 H217104 4.190 1.466 4.570 0.0602 -1.7876 -0.4662 50667TIP3 OH217105 5.377 9.465 1.798 -0.3057 -0.2458 0.1990 50667TIP3 H117106 5.415 9.552 1.813 -0.2356 -0.3039 0.3663 50667TIP3 H217107 5.286 9.473 1.826 -0.6110 0.0881 -0.8625 50668TIP3 OH217108 0.800 7.461 10.640 -0.2783 0.0296 0.0418 50668TIP3 H117109 0.870 7.525 10.654 -0.2046 -0.0968 0.2475 50668TIP3 H217110 0.719 7.512 10.650 -0.2170 0.1791 -0.2094 50669TIP3 OH217111 3.074 1.929 1.224 0.6500 0.2359 0.2430 50669TIP3 H117112 3.106 1.846 1.261 1.9696 -1.0640 -3.4236 50669TIP3 H217113 3.150 1.987 1.225 1.4552 -0.6356 -2.4004 50670TIP3 OH217114 4.058 8.886 4.367 -0.4705 0.1494 0.3791 50670TIP3 H117115 4.142 8.922 4.396 -0.7456 1.4149 -0.3194 50670TIP3 H217116 4.057 8.898 4.272 -0.6938 -1.5219 0.1360 50671TIP3 OH217117 9.746 3.357 0.802 0.5017 -0.2538 -0.5073 50671TIP3 H117118 9.806 3.369 0.875 1.0194 0.7579 -1.0821 50671TIP3 H217119 9.769 3.425 0.739 -1.5017 0.4275 -0.5960 50672TIP3 OH217120 7.433 6.053 9.501 0.1066 0.5511 -0.0519 50672TIP3 H117121 7.412 6.136 9.546 1.2629 0.0947 1.4087 50672TIP3 H217122 7.507 6.018 9.550 0.3665 -0.7990 -1.3724 50673TIP3 OH217123 0.943 10.982 12.880 -0.3187 -0.1090 -0.4021 50673TIP3 H117124 1.001 10.941 12.944 -1.1739 -0.1093 0.3977 50673TIP3 H217125 0.855 10.952 12.905 -0.8832 1.5437 -0.2992 50674TIP3 OH217126 6.870 0.217 10.015 0.6703 -0.0260 0.3353 50674TIP3 H117127 6.899 0.195 10.104 1.4303 1.9661 0.6350 50674TIP3 H217128 6.915 0.299 9.995 -1.7111 1.1190 -0.7527 50675TIP3 OH217129 8.778 4.096 10.443 -0.1541 0.0960 -0.6606 50675TIP3 H117130 8.688 4.085 10.474 0.3006 0.7590 0.9903 50675TIP3 H217131 8.773 4.077 10.350 -1.8772 -0.5604 -0.4791 50676TIP3 OH217132 0.526 5.423 9.650 0.1635 0.3528 0.3513 50676TIP3 H117133 0.606 5.390 9.691 0.7329 0.6469 -0.4969 50676TIP3 H217134 0.551 5.508 9.613 -0.2902 0.0213 -0.7386 50677TIP3 OH217135 3.668 8.725 12.966 -0.1347 -0.2535 -0.1211 50677TIP3 H117136 3.673 8.784 13.040 1.2840 -1.1237 0.5105 50677TIP3 H217137 3.579 8.736 12.932 -0.3415 1.1808 0.8331 50678TIP3 OH217138 3.386 3.842 4.106 -0.3608 0.0108 -0.3548 50678TIP3 H117139 3.326 3.804 4.170 -0.0250 0.6176 0.3428 50678TIP3 H217140 3.419 3.767 4.056 -2.0102 -0.2840 -1.0497 50679TIP3 OH217141 5.383 8.157 2.173 -0.3371 0.5915 0.1115 50679TIP3 H117142 5.321 8.214 2.218 -0.7073 -0.0012 0.3698 50679TIP3 H217143 5.330 8.110 2.109 -0.7239 -1.7266 1.9639 50680TIP3 OH217144 11.105 2.086 0.907 -0.0948 0.1818 0.5173 50680TIP3 H117145 11.166 2.153 0.875 -1.0946 1.1975 0.6766 50680TIP3 H217146 11.045 2.072 0.833 -0.9248 0.7401 1.0677 50681TIP3 OH217147 7.196 10.018 0.349 -0.6180 0.3261 -0.3193 50681TIP3 H117148 7.180 10.042 0.440 -1.7978 1.0858 -0.7014 50681TIP3 H217149 7.127 9.954 0.328 -1.7703 1.8039 -1.2823 50682TIP3 OH217150 7.342 2.125 10.135 0.1409 0.1169 0.3856 50682TIP3 H117151 7.287 2.124 10.213 -2.0816 2.1797 -1.0216 50682TIP3 H217152 7.341 2.034 10.104 -0.4157 -0.3730 1.7658 50683TIP3 OH217153 6.194 6.435 12.800 -0.1362 -0.3885 -0.4807 50683TIP3 H117154 6.143 6.484 12.864 -1.5645 -1.7514 -0.5249 50683TIP3 H217155 6.284 6.439 12.832 -0.6660 -0.1720 1.0443 50684TIP3 OH217156 6.912 10.182 4.381 -0.1965 -0.3909 0.3075 50684TIP3 H117157 6.820 10.161 4.401 -0.3545 -0.4984 -0.4750 50684TIP3 H217158 6.958 10.169 4.463 -0.8597 -0.5008 0.6722 50685TIP3 OH217159 3.873 8.753 12.197 -0.2081 -0.5667 0.0357 50685TIP3 H117160 3.864 8.670 12.245 -1.0552 0.9907 2.7472 50685TIP3 H217161 3.951 8.794 12.234 -2.0172 1.5968 1.7138 50686TIP3 OH217162 11.906 11.849 11.410 0.1150 -0.7258 -0.4041 50686TIP3 H117163 11.946 11.797 11.479 0.5846 -0.2458 -0.3113 50686TIP3 H217164 11.949 11.820 11.330 0.5419 -0.3141 -0.3231 50687TIP3 OH217165 4.827 8.065 13.553 0.1909 0.5498 -0.2502 50687TIP3 H117166 4.751 8.080 13.609 0.2944 -0.0580 0.0656 50687TIP3 H217167 4.902 8.095 13.605 0.4018 -0.9484 0.3901 50688TIP3 OH217168 3.201 4.863 0.064 0.2036 -0.8040 0.5864 50688TIP3 H117169 3.280 4.813 0.045 0.7382 -0.1722 1.1264 50688TIP3 H217170 3.215 4.948 0.023 -0.6073 -1.0085 -0.1324 50689TIP3 OH217171 11.633 8.806 11.498 0.0674 0.3581 -0.4395 50689TIP3 H117172 11.563 8.860 11.461 -0.5282 -0.2453 -0.2187 50689TIP3 H217173 11.595 8.769 11.578 0.4601 -0.3870 -0.5882 50690TIP3 OH217174 11.047 1.023 9.910 0.1211 -0.2381 -0.1709 50690TIP3 H117175 10.952 1.029 9.907 -0.3167 -1.3955 4.4262 50690TIP3 H217176 11.067 0.993 9.998 4.9114 1.7361 -0.2698 50691TIP3 OH217177 6.996 9.918 0.857 -0.0143 -0.7038 -0.2248 50691TIP3 H117178 6.966 9.844 0.803 -1.4999 0.7742 -1.5344 50691TIP3 H217179 6.916 9.964 0.881 0.9035 0.6985 0.2512 50692TIP3 OH217180 7.047 4.002 10.489 0.0252 -0.1677 -0.3970 50692TIP3 H117181 7.059 3.984 10.396 1.1557 -2.0388 0.0386 50692TIP3 H217182 6.955 4.024 10.498 -0.0364 0.3277 -1.9935 50693TIP3 OH217183 4.957 1.836 2.586 -0.1667 0.0965 0.0581 50693TIP3 H117184 5.004 1.796 2.513 -0.0628 1.1902 -0.5027 50693TIP3 H217185 4.865 1.825 2.564 -0.1674 -1.0500 0.5977 50694TIP3 OH217186 6.028 5.126 0.536 0.2389 -0.4306 0.2766 50694TIP3 H117187 6.108 5.119 0.588 -0.7238 0.3785 1.9473 50694TIP3 H217188 5.957 5.122 0.600 -1.0155 0.2676 -1.0118 50695TIP3 OH217189 10.426 5.379 1.756 -0.3615 0.1594 0.2309 50695TIP3 H117190 10.497 5.429 1.715 0.6994 -1.1711 0.3380 50695TIP3 H217191 10.440 5.391 1.850 0.1065 -0.5714 0.2648 50696TIP3 OH217192 11.531 4.829 2.325 0.1117 0.4268 -0.0297 50696TIP3 H117193 11.578 4.762 2.373 -0.5403 0.9824 1.4254 50696TIP3 H217194 11.451 4.785 2.294 1.0152 -0.2193 -1.5837 50697TIP3 OH217195 11.810 4.629 13.974 -0.6477 0.8141 0.3976 50697TIP3 H117196 11.793 4.534 13.981 -1.1450 1.0007 2.3152 50697TIP3 H217197 11.905 4.636 13.972 -0.6103 0.2103 -1.3891 50698TIP3 OH217198 3.712 10.894 4.746 0.0614 -0.3130 -0.8814 50698TIP3 H117199 3.661 10.960 4.793 2.0145 1.1378 -0.6792 50698TIP3 H217200 3.737 10.937 4.664 0.0506 -1.3772 -1.4556 50699TIP3 OH217201 11.306 10.892 13.948 -0.6152 0.2653 0.1724 50699TIP3 H117202 11.332 10.879 14.040 -3.5890 0.2094 1.1224 50699TIP3 H217203 11.325 10.984 13.930 -1.1042 0.6029 1.2849 50700TIP3 OH217204 10.805 1.905 5.500 -0.3307 -0.0934 0.0455 50700TIP3 H117205 10.853 1.937 5.577 0.5556 -1.2406 -0.0083 50700TIP3 H217206 10.776 1.818 5.524 -2.4056 0.5475 0.0521 50701TIP3 OH217207 11.356 4.158 9.925 0.7965 -0.1109 -0.0883 50701TIP3 H117208 11.326 4.245 9.900 0.0615 -0.2869 0.1562 50701TIP3 H217209 11.299 4.098 9.877 0.1198 -0.4492 1.0796 50702TIP3 OH217210 5.137 11.059 1.173 -0.8260 -0.1507 -0.0183 50702TIP3 H117211 5.155 11.137 1.121 0.4282 0.2537 0.9778 50702TIP3 H217212 5.065 11.084 1.231 -0.1897 0.4005 0.5470 50703TIP3 OH217213 10.414 1.891 12.585 -0.4078 0.0299 -0.0149 50703TIP3 H117214 10.486 1.886 12.523 -0.5469 -0.4573 -0.1402 50703TIP3 H217215 10.349 1.830 12.552 -0.7953 0.3135 0.2109 50704TIP3 OH217216 11.970 5.841 4.876 -0.4786 -0.5011 0.1441 50704TIP3 H117217 11.966 5.843 4.972 0.1424 -2.6158 0.2687 50704TIP3 H217218 12.057 5.872 4.854 -1.2118 1.7154 0.1017 50705TIP3 OH217219 2.170 5.420 12.958 0.0056 0.6055 -0.0520 50705TIP3 H117220 2.194 5.425 12.865 0.0450 -1.5422 -0.2267 50705TIP3 H217221 2.217 5.343 12.990 -1.3960 0.2615 1.2958 50706TIP3 OH217222 0.269 7.754 5.047 -0.3360 0.1817 -0.1285 50706TIP3 H117223 0.192 7.809 5.033 0.3128 0.6559 -2.1755 50706TIP3 H217224 0.335 7.813 5.082 -0.0146 0.4580 -1.1741 50707TIP3 OH217225 8.990 0.287 4.632 -0.2480 -0.1718 0.2329 50707TIP3 H117226 8.914 0.230 4.621 0.3549 -1.0932 0.7074 50707TIP3 H217227 9.026 0.263 4.718 -0.7078 1.8185 1.0368 50708TIP3 OH217228 7.954 8.965 0.680 -0.0473 0.0153 -0.8528 50708TIP3 H117229 7.957 9.034 0.613 -4.2692 1.4610 0.1383 50708TIP3 H217230 7.932 9.011 0.761 -0.4160 -2.2474 0.4157 50709TIP3 OH217231 10.925 6.699 2.414 -0.2720 0.8658 -0.7056 50709TIP3 H117232 10.840 6.742 2.401 0.1819 2.6505 1.5927 50709TIP3 H217233 10.965 6.746 2.487 1.6300 -1.5861 -0.0328 50710TIP3 OH217234 7.652 2.073 13.277 0.2237 0.0098 0.3701 50710TIP3 H117235 7.716 2.005 13.255 0.6302 0.2324 0.8683 50710TIP3 H217236 7.569 2.025 13.288 0.7363 -0.5735 1.8935 50711TIP3 OH217237 5.857 5.517 13.331 -0.2429 -0.8274 -0.0973 50711TIP3 H117238 5.842 5.486 13.242 -0.2976 2.1637 -1.2392 50711TIP3 H217239 5.791 5.584 13.345 0.1691 -0.7787 1.9956 50712TIP3 OH217240 2.738 2.858 9.624 0.0180 -0.4992 -0.0290 50712TIP3 H117241 2.665 2.918 9.644 0.2739 0.2587 -1.2565 50712TIP3 H217242 2.726 2.836 9.532 0.2645 -1.9147 0.2618 50713TIP3 OH217243 5.516 6.735 3.448 0.3524 -0.4903 -0.2172 50713TIP3 H117244 5.580 6.796 3.411 -0.1788 -0.9422 -1.9997 50713TIP3 H217245 5.431 6.772 3.426 -0.0216 -0.4399 1.2041 50714TIP3 OH217246 8.373 3.614 12.833 0.1420 0.0369 -0.3362 50714TIP3 H117247 8.457 3.569 12.825 0.2782 0.0013 1.0232 50714TIP3 H217248 8.350 3.637 12.743 1.9317 0.6432 -0.6902 50715TIP3 OH217249 1.685 6.772 11.200 0.1304 0.5349 -0.1016 50715TIP3 H117250 1.726 6.787 11.114 0.1955 1.7901 0.1346 50715TIP3 H217251 1.629 6.695 11.186 0.0653 0.7706 -1.3041 50716TIP3 OH217252 1.109 7.903 3.857 0.3526 0.4370 -0.8148 50716TIP3 H117253 1.038 7.955 3.894 -1.0161 -1.5253 -0.5097 50716TIP3 H217254 1.188 7.932 3.903 -0.5583 1.3549 0.2016 50717TIP3 OH217255 6.181 6.646 0.085 0.1851 0.7494 0.2949 50717TIP3 H117256 6.224 6.731 0.072 0.9557 0.3077 -0.1709 50717TIP3 H217257 6.146 6.650 0.174 2.1777 0.7231 1.1278 50718TIP3 OH217258 6.877 9.673 3.577 -0.3648 0.5333 -0.6544 50718TIP3 H117259 6.812 9.617 3.536 -1.1833 0.7471 0.3124 50718TIP3 H217260 6.826 9.742 3.620 0.4611 0.4149 0.5517 50719TIP3 OH217261 1.998 2.996 13.912 -0.4683 0.6259 -0.2619 50719TIP3 H117262 2.084 2.980 13.952 -0.2743 0.5293 -0.7180 50719TIP3 H217263 1.956 2.910 13.911 -0.2785 0.5360 -0.7154 50720TIP3 OH217264 8.378 0.624 1.387 0.1875 -0.5573 0.1258 50720TIP3 H117265 8.293 0.587 1.361 1.0736 -2.1341 -0.6927 50720TIP3 H217266 8.379 0.617 1.482 -1.8889 2.5251 0.5291 50721TIP3 OH217267 11.971 7.679 0.736 -0.2739 -0.6365 0.1328 50721TIP3 H117268 11.916 7.752 0.767 -1.5832 0.1572 -3.4862 50721TIP3 H217269 11.913 7.603 0.739 -0.8055 -0.3144 -1.3340 50722TIP3 OH217270 4.166 11.180 1.475 0.4675 -0.2473 -0.1650 50722TIP3 H117271 4.196 11.115 1.412 0.8623 -0.6689 0.4382 50722TIP3 H217272 4.156 11.131 1.557 -0.7749 0.1323 -0.0761 50723TIP3 OH217273 5.343 4.695 1.732 -0.5693 0.1062 -0.3700 50723TIP3 H117274 5.423 4.646 1.748 0.5425 1.8494 -0.3152 50723TIP3 H217275 5.275 4.646 1.779 0.8243 -0.3271 1.2886 50724TIP3 OH217276 4.859 3.530 0.078 -0.1577 -0.2502 -0.2167 50724TIP3 H117277 4.906 3.609 0.051 -0.9322 0.4228 0.3444 50724TIP3 H217278 4.897 3.508 0.163 -0.5528 0.0605 0.0488 50725TIP3 OH217279 0.576 2.565 1.965 -0.2393 0.2681 -0.2135 50725TIP3 H117280 0.562 2.487 1.911 -0.8315 -0.3048 0.7552 50725TIP3 H217281 0.566 2.638 1.903 -1.2946 -0.3592 -0.8210 50726TIP3 OH217282 10.939 4.940 1.312 0.0591 0.0430 0.4348 50726TIP3 H117283 11.032 4.965 1.315 0.2900 -0.5578 -0.8425 50726TIP3 H217284 10.902 4.994 1.242 -0.5236 0.1612 0.8279 50727TIP3 OH217285 8.232 10.647 1.606 -0.1349 -0.1658 0.5917 50727TIP3 H117286 8.269 10.597 1.533 0.6084 -1.9273 2.0892 50727TIP3 H217287 8.238 10.587 1.681 -1.5713 1.2909 1.9423 50728TIP3 OH217288 11.586 11.356 2.674 -0.2229 -0.3835 0.1945 50728TIP3 H117289 11.670 11.376 2.632 -0.1234 -0.1829 0.4882 50728TIP3 H217290 11.596 11.266 2.705 0.4910 0.1826 1.6897 50729TIP3 OH217291 10.424 2.127 13.673 -0.7422 -0.5131 0.5268 50729TIP3 H117292 10.377 2.124 13.589 -0.7777 -2.3301 0.5825 50729TIP3 H217293 10.357 2.111 13.739 -0.4874 -0.4328 0.8064 50730TIP3 OH217294 4.073 10.352 0.497 -0.0211 0.3091 -0.1445 50730TIP3 H117295 4.146 10.371 0.437 1.2741 -0.4662 1.1202 50730TIP3 H217296 4.098 10.396 0.579 0.3102 -2.0453 1.0906 50731TIP3 OH217297 4.896 2.559 2.549 -0.4221 0.2795 0.0517 50731TIP3 H117298 4.972 2.574 2.605 -0.0225 0.0219 -0.4148 50731TIP3 H217299 4.826 2.537 2.609 0.1918 -0.7834 0.4061 50732TIP3 OH217300 2.823 7.000 14.230 -0.1171 0.4425 -0.4960 50732TIP3 H117301 2.808 6.918 14.182 -1.4656 -0.0262 0.6542 50732TIP3 H217302 2.889 6.978 0.062 -1.4737 -0.1821 0.7432 50733TIP3 OH217303 3.637 3.251 13.666 0.1898 0.2897 0.1797 50733TIP3 H117304 3.640 3.170 13.716 -0.9706 1.0069 1.4595 50733TIP3 H217305 3.603 3.225 13.580 0.1986 -0.6275 0.4440 50734TIP3 OH217306 8.055 9.871 10.211 0.1180 -0.5370 -0.4873 50734TIP3 H117307 8.108 9.936 10.166 -0.2872 -0.9101 -1.5357 50734TIP3 H217308 8.082 9.877 10.303 -1.3968 2.6314 -0.0927 50735TIP3 OH217309 2.881 4.313 10.174 0.1075 0.1581 -0.0348 50735TIP3 H117310 2.802 4.346 10.132 0.7496 -1.3425 -2.5812 50735TIP3 H217311 2.931 4.392 10.197 -1.4581 1.0737 0.3677 50736TIP3 OH217312 4.675 2.873 12.345 -0.4859 0.4138 0.2752 50736TIP3 H117313 4.600 2.853 12.289 0.4169 -0.9715 -0.5020 50736TIP3 H217314 4.656 2.830 12.428 -1.6342 2.1186 0.9519 50737TIP3 OH217315 0.191 8.970 5.485 -0.3001 -0.3808 0.0207 50737TIP3 H117316 0.169 9.062 5.471 0.8492 0.3614 2.5760 50737TIP3 H217317 0.267 8.955 5.429 -0.9217 -0.0338 -0.9589 50738TIP3 OH217318 3.724 3.435 3.426 0.1731 0.3047 0.3617 50738TIP3 H117319 3.698 3.465 3.339 -2.5845 -2.9618 -0.1044 50738TIP3 H217320 3.696 3.506 3.484 -1.8789 0.7383 -1.0457 50739TIP3 OH217321 1.746 2.727 0.937 -0.1592 0.2261 0.7502 50739TIP3 H117322 1.840 2.743 0.931 0.1295 -0.6843 2.2523 50739TIP3 H217323 1.721 2.693 0.851 1.3154 -1.4820 0.9395 50740TIP3 OH217324 0.526 8.969 2.962 0.2171 0.2574 0.2109 50740TIP3 H117325 0.493 8.892 2.917 -1.5183 1.2763 -0.3582 50740TIP3 H217326 0.576 9.016 2.895 0.9811 -0.1668 0.4647 50741TIP3 OH217327 6.628 8.272 13.610 0.7728 0.4209 0.4892 50741TIP3 H117328 6.631 8.367 13.617 -0.3116 0.4207 1.1807 50741TIP3 H217329 6.695 8.251 13.544 0.0601 1.7700 -0.7344 50742TIP3 OH217330 4.664 9.637 12.783 -1.0362 0.3637 -0.3443 50742TIP3 H117331 4.747 9.599 12.754 -2.0458 -3.0388 0.7381 50742TIP3 H217332 4.608 9.635 12.705 -0.5500 1.3782 -0.7343 50743TIP3 OH217333 8.997 0.617 12.086 -0.5334 -0.1623 0.5321 50743TIP3 H117334 9.073 0.603 12.029 -1.1376 -0.0124 -0.3249 50743TIP3 H217335 8.924 0.579 12.038 -0.8301 -1.3681 1.8838 50744TIP3 OH217336 0.828 0.969 1.580 -0.8313 -0.0046 -0.2586 50744TIP3 H117337 0.898 0.975 1.644 -0.5950 -0.1623 -0.5019 50744TIP3 H217338 0.865 1.004 1.499 -0.3214 -2.0496 -0.9664 50745TIP3 OH217339 11.402 2.004 14.113 0.2231 0.0658 -0.0842 50745TIP3 H117340 11.452 2.005 14.194 0.3026 -1.0382 -0.1064 50745TIP3 H217341 11.430 2.083 14.067 -1.3852 1.8703 1.8562 50746TIP3 OH217342 5.170 12.042 2.220 0.4006 -0.4875 0.2169 50746TIP3 H117343 5.159 11.963 2.168 -0.5072 0.1867 -0.6514 50746TIP3 H217344 5.225 12.015 2.293 0.3726 -1.8400 -0.2356 50747TIP3 OH217345 9.584 7.674 11.089 0.0613 -0.8153 0.2748 50747TIP3 H117346 9.562 7.757 11.130 1.8826 0.0031 -0.3295 50747TIP3 H217347 9.611 7.618 11.162 2.8744 0.4968 0.3552 50748TIP3 OH217348 11.340 5.571 13.213 0.3324 0.0086 -0.5074 50748TIP3 H117349 11.434 5.586 13.215 0.1440 1.6967 -1.6102 50748TIP3 H217350 11.311 5.587 13.303 1.1218 -0.8016 -0.1042 50749TIP3 OH217351 2.575 9.915 12.050 0.0953 0.8151 0.0496 50749TIP3 H117352 2.659 9.877 12.025 -0.6431 -1.1067 0.2715 50749TIP3 H217353 2.579 9.922 12.146 -0.2980 -0.1368 0.1500 50750TIP3 OH217354 4.289 0.079 2.480 -0.8102 -0.1523 0.0587 50750TIP3 H117355 4.344 0.020 2.531 0.3516 0.3693 -0.5463 50750TIP3 H217356 4.303 0.052 2.389 -0.2949 1.0143 -0.2221 50751TIP3 OH217357 5.224 11.318 9.795 -0.1088 0.4539 0.1819 50751TIP3 H117358 5.236 11.224 9.778 -3.0182 0.3940 -2.5594 50751TIP3 H217359 5.296 11.360 9.748 -0.4149 -0.3500 -1.0628 50752TIP3 OH217360 1.526 3.979 13.567 -0.2343 0.2375 -0.2333 50752TIP3 H117361 1.493 3.922 13.497 -1.5751 -0.5408 0.9647 50752TIP3 H217362 1.510 4.068 13.534 -0.9912 -0.1087 -0.8635 50753TIP3 OH217363 7.100 10.807 10.553 -0.1296 0.3332 -0.3351 50753TIP3 H117364 7.008 10.780 10.558 0.3280 -1.3755 -0.5681 50753TIP3 H217365 7.137 10.754 10.483 1.0838 0.8805 -0.1389 50754TIP3 OH217366 7.798 7.986 10.973 -0.1893 -0.0227 -0.2546 50754TIP3 H117367 7.883 8.029 10.987 1.3302 -3.3437 1.9228 50754TIP3 H217368 7.745 8.012 11.048 0.0876 -0.4837 0.1057 50755TIP3 OH217369 11.287 6.389 4.022 0.1240 -0.4198 0.5836 50755TIP3 H117370 11.228 6.335 3.971 1.6677 -1.0491 -0.6290 50755TIP3 H217371 11.309 6.462 3.963 1.1263 -0.6127 0.6967 50756TIP3 OH217372 0.187 2.755 3.964 0.0658 -0.5397 0.0252 50756TIP3 H117373 0.217 2.762 4.055 -2.1004 -2.0951 0.9423 50756TIP3 H217374 0.194 2.845 3.930 -1.3262 0.6547 2.5338 50757TIP3 OH217375 8.981 1.434 0.016 -0.1088 0.5027 -0.0917 50757TIP3 H117376 8.891 1.411 0.040 -0.5814 0.6316 -1.6411 50757TIP3 H217377 9.029 1.431 0.099 -1.1867 -1.1686 0.5345 50758TIP3 OH217378 4.209 0.695 2.750 -0.2490 0.4375 0.1124 50758TIP3 H117379 4.258 0.735 2.822 -0.8691 0.6290 0.4374 50758TIP3 H217380 4.207 0.762 2.682 2.8490 -0.7400 -1.3081 50759TIP3 OH217381 7.265 7.216 9.935 0.4310 -0.3733 -0.1830 50759TIP3 H117382 7.286 7.278 10.005 0.8327 -1.0928 0.3501 50759TIP3 H217383 7.224 7.270 9.867 -2.2557 0.0260 1.5833 50760TIP3 OH217384 6.660 7.029 11.707 0.1566 0.1174 -0.5454 50760TIP3 H117385 6.568 7.042 11.684 0.6783 2.6546 -1.5784 50760TIP3 H217386 6.659 6.962 11.775 -2.4735 0.2977 -0.3080 50761TIP3 OH217387 4.272 7.468 1.173 -0.1877 -0.1089 -0.1152 50761TIP3 H117388 4.197 7.521 1.145 -0.0751 0.9382 1.4638 50761TIP3 H217389 4.238 7.414 1.245 0.1572 -0.9120 -0.5343 50762TIP3 OH217390 7.783 1.161 1.082 0.0475 0.7908 0.0522 50762TIP3 H117391 7.800 1.124 1.168 1.0704 -1.4319 -1.0160 50762TIP3 H217392 7.700 1.121 1.054 0.4369 0.3750 -0.5424 50763TIP3 OH217393 2.002 4.754 13.675 0.1367 -0.1165 -0.3698 50763TIP3 H117394 2.022 4.682 13.615 -1.2579 -1.4000 0.6160 50763TIP3 H217395 1.972 4.710 13.755 -1.4216 1.5663 0.0334 50764TIP3 OH217396 3.550 8.177 1.472 -0.2597 0.1923 0.2785 50764TIP3 H117397 3.633 8.130 1.466 -1.3833 -1.6958 -2.2855 50764TIP3 H217398 3.553 8.240 1.400 -1.6833 -1.1015 -0.9736 50765TIP3 OH217399 4.240 8.745 10.434 -0.0646 0.1332 0.1590 50765TIP3 H117400 4.273 8.834 10.428 -1.1383 0.5779 0.5273 50765TIP3 H217401 4.192 8.732 10.352 0.2423 -0.1771 0.0256 50766TIP3 OH217402 5.451 3.676 11.358 0.9262 -0.3429 0.0995 50766TIP3 H117403 5.372 3.648 11.404 -0.4461 0.2702 -1.7529 50766TIP3 H217404 5.487 3.595 11.323 1.2788 -0.6572 1.1586 50767TIP3 OH217405 9.996 11.025 8.967 -0.2953 -0.1130 0.4146 50767TIP3 H117406 10.008 10.990 8.878 2.9812 -0.1538 0.7513 50767TIP3 H217407 10.019 11.118 8.959 -1.6843 0.3040 0.9506 50768TIP3 OH217408 6.103 2.009 12.710 -0.3380 -0.0980 0.1966 50768TIP3 H117409 6.081 1.973 12.624 0.1014 -1.1682 0.5233 50768TIP3 H217410 6.047 1.962 12.771 0.3229 -0.3169 0.6465 50769TIP3 OH217411 8.849 4.489 14.037 -0.2178 -0.0025 -0.5815 50769TIP3 H117412 8.932 4.529 14.012 0.1770 0.3635 1.1555 50769TIP3 H217413 8.805 4.470 13.954 -0.6086 4.3542 -1.6230 50770TIP3 OH217414 0.532 12.107 3.874 0.4387 0.0753 -0.4937 50770TIP3 H117415 0.445 12.125 3.910 0.5447 1.9551 -1.0932 50770TIP3 H217416 0.581 12.188 3.888 1.4195 -0.1974 -2.1573 50771TIP3 OH217417 3.024 3.959 11.118 -0.2989 -0.3488 -0.1496 50771TIP3 H117418 3.090 3.963 11.049 0.3875 0.6000 0.5384 50771TIP3 H217419 2.966 3.888 11.091 1.4788 -1.8056 -0.3467 50772TIP3 OH217420 5.420 11.728 0.480 -0.7704 0.6692 0.1154 50772TIP3 H117421 5.492 11.735 0.542 -0.6648 0.9919 -0.0383 50772TIP3 H217422 5.457 11.756 0.396 -1.5592 2.8355 0.4088 50773TIP3 OH217423 5.945 7.914 14.021 -0.0373 -0.1548 0.6020 50773TIP3 H117424 5.912 7.914 13.931 -1.6472 1.2824 1.1319 50773TIP3 H217425 5.989 7.998 14.031 -1.8534 0.7270 1.7665 50774TIP3 OH217426 5.338 11.522 11.973 -0.1031 0.2918 0.2219 50774TIP3 H117427 5.397 11.562 12.036 -0.0847 1.4868 -0.5079 50774TIP3 H217428 5.383 11.443 11.944 0.4459 0.3901 0.7883 50775TIP3 OH217429 6.686 11.691 2.678 -0.1609 0.3815 -0.4296 50775TIP3 H117430 6.624 11.722 2.611 -0.8238 0.9720 0.4348 50775TIP3 H217431 6.684 11.596 2.670 -1.6423 0.3523 -0.0504 50776TIP3 OH217432 1.186 7.358 4.327 0.0755 0.7293 0.2933 50776TIP3 H117433 1.111 7.314 4.286 1.3930 -0.0478 -1.3919 50776TIP3 H217434 1.210 7.301 4.400 0.6755 -0.4786 -0.8117 50777TIP3 OH217435 11.977 10.176 10.459 0.0303 -0.1214 0.3067 50777TIP3 H117436 11.940 10.088 10.455 -1.3692 0.4624 -0.0366 50777TIP3 H217437 12.030 10.176 10.539 1.4432 -1.7783 -0.5686 50778TIP3 OH217438 6.748 1.940 3.110 -0.5577 -0.1334 -0.0766 50778TIP3 H117439 6.833 1.912 3.077 -0.1197 -0.1525 1.0239 50778TIP3 H217440 6.711 1.992 3.039 1.6098 2.3377 0.4527 50779TIP3 OH217441 8.154 9.638 1.103 -0.6929 -0.3470 -0.2068 50779TIP3 H117442 8.233 9.586 1.092 0.2332 0.9464 0.0235 50779TIP3 H217443 8.100 9.617 1.027 0.2639 -0.5958 -0.8328 50780TIP3 OH217444 4.707 5.505 4.004 0.1549 0.3092 -0.3184 50780TIP3 H117445 4.664 5.549 3.930 0.1480 0.2534 -0.3477 50780TIP3 H217446 4.647 5.518 4.077 0.6462 1.2732 -0.0660 50781TIP3 OH217447 7.427 9.649 12.835 -0.0627 0.4117 -0.2580 50781TIP3 H117448 7.450 9.583 12.900 -0.1927 -0.6250 -1.2218 50781TIP3 H217449 7.340 9.680 12.861 -0.1363 -0.0358 0.0335 50782TIP3 OH217450 10.438 7.347 8.668 0.2130 0.2944 0.3910 50782TIP3 H117451 10.499 7.382 8.733 0.3321 -1.2469 1.1589 50782TIP3 H217452 10.488 7.342 8.587 0.7289 0.2198 0.7128 50783TIP3 OH217453 2.990 8.306 3.562 0.7368 -0.3474 0.4005 50783TIP3 H117454 2.998 8.314 3.657 1.6867 -0.0355 0.3057 50783TIP3 H217455 3.076 8.333 3.528 -0.4427 2.4219 -0.6938 50784TIP3 OH217456 9.050 5.269 12.581 0.3043 0.0952 -0.1543 50784TIP3 H117457 9.127 5.326 12.581 0.6164 -0.3031 0.9207 50784TIP3 H217458 9.082 5.184 12.552 -0.1102 0.3591 -1.4868 50785TIP3 OH217459 2.222 1.645 0.316 -0.0491 -0.5247 0.0195 50785TIP3 H117460 2.240 1.734 0.347 0.6529 -1.1034 1.2977 50785TIP3 H217461 2.215 1.592 0.395 1.3171 -1.9493 -0.7577 50786TIP3 OH217462 7.813 4.679 11.106 -0.2259 -0.1856 -0.4637 50786TIP3 H117463 7.832 4.756 11.159 -2.1206 0.9709 -1.3594 50786TIP3 H217464 7.848 4.606 11.157 0.6787 1.1430 0.9214 50787TIP3 OH217465 8.026 8.689 3.492 -0.0165 0.0231 0.2108 50787TIP3 H117466 8.076 8.662 3.569 -0.2659 -0.3676 0.2443 50787TIP3 H217467 7.999 8.778 3.511 1.6710 0.6857 -0.3289 50788TIP3 OH217468 7.299 6.428 11.486 0.1663 0.6161 -0.3216 50788TIP3 H117469 7.381 6.400 11.526 0.0937 0.9633 0.0816 50788TIP3 H217470 7.314 6.519 11.460 0.0493 0.5475 -0.6363 50789TIP3 OH217471 8.269 4.172 12.567 -0.4564 -0.7119 0.2987 50789TIP3 H117472 8.183 4.176 12.608 -0.4593 0.5767 0.2079 50789TIP3 H217473 8.260 4.107 12.497 -0.8995 -1.7281 1.2773 50790TIP3 OH217474 2.975 12.006 3.386 0.1027 0.3678 0.4000 50790TIP3 H117475 2.976 12.067 3.460 -1.2609 1.8029 -0.6898 50790TIP3 H217476 2.951 12.060 3.311 -1.1027 -1.5015 -0.6414 50791TIP3 OH217477 3.555 0.036 11.467 0.1338 0.4134 0.0169 50791TIP3 H117478 3.541 0.106 11.404 -1.0320 1.1870 1.0757 50791TIP3 H217479 3.499 0.060 11.542 1.1703 -0.6643 1.1785 50792TIP3 OH217480 8.827 9.974 13.901 -0.0981 0.1291 -0.3434 50792TIP3 H117481 8.874 9.949 13.981 -0.1181 1.1379 0.0078 50792TIP3 H217482 8.812 9.892 13.855 4.1243 -0.1211 -1.7026 50793TIP3 OH217483 2.704 0.203 4.817 -0.2165 0.0744 0.2621 50793TIP3 H117484 2.628 0.197 4.875 -0.4952 -0.3294 -0.1433 50793TIP3 H217485 2.679 0.268 4.752 0.2558 0.8338 0.8219 50794TIP3 OH217486 0.391 0.531 4.450 0.6189 0.2475 0.2136 50794TIP3 H117487 0.320 0.473 4.422 1.3531 -0.5219 -0.1013 50794TIP3 H217488 0.353 0.619 4.447 -0.8676 -0.3016 1.8346 50795TIP3 OH217489 10.921 5.181 3.547 -0.1652 -0.3232 0.2021 50795TIP3 H117490 10.990 5.232 3.590 1.0557 -0.6799 -1.2469 50795TIP3 H217491 10.967 5.105 3.510 -1.0637 0.1106 -1.9470 50796TIP3 OH217492 8.918 5.700 0.895 0.4323 0.2973 -0.0371 50796TIP3 H117493 8.980 5.727 0.827 0.5182 3.7194 1.1724 50796TIP3 H217494 8.973 5.671 0.968 0.4845 0.1956 -0.1173 50797TIP3 OH217495 4.002 8.577 9.604 0.0448 -0.0330 0.4703 50797TIP3 H117496 3.953 8.500 9.633 -0.9086 -0.2522 -1.5561 50797TIP3 H217497 4.076 8.541 9.554 0.5416 0.3661 0.8957 50798TIP3 OH217498 2.038 2.588 11.380 -0.0467 -0.3864 -0.3186 50798TIP3 H117499 2.095 2.624 11.312 -0.4582 0.1993 -0.3608 50798TIP3 H217500 2.092 2.586 11.459 -0.4061 1.6204 0.0217 50799TIP3 OH217501 2.637 11.915 13.438 -0.5470 0.3719 0.5233 50799TIP3 H117502 2.671 11.916 13.528 -2.9896 0.0440 1.5177 50799TIP3 H217503 2.644 11.824 13.410 0.8020 0.5817 0.0979 50800TIP3 OH217504 0.877 2.550 13.519 -0.1581 -0.1347 0.1144 50800TIP3 H117505 0.878 2.635 13.475 -1.2731 -0.0364 0.2438 50800TIP3 H217506 0.875 2.487 13.447 2.0595 -0.1253 -0.0071 50801TIP3 OH217507 3.155 2.954 2.070 0.2137 -0.1336 -0.5654 50801TIP3 H117508 3.243 2.942 2.107 1.2214 -0.1771 -2.7659 50801TIP3 H217509 3.127 2.866 2.047 -0.2218 -0.0716 -0.2795 50802TIP3 OH217510 4.596 10.839 9.210 0.4131 -0.4245 -0.2315 50802TIP3 H117511 4.691 10.850 9.222 0.2377 -0.0665 0.8896 50802TIP3 H217512 4.589 10.776 9.138 1.4983 -0.1747 -0.5877 50803TIP3 OH217513 4.186 11.827 3.680 -0.7811 0.5107 -0.9042 50803TIP3 H117514 4.253 11.869 3.733 -0.1927 0.8668 -1.8924 50803TIP3 H217515 4.125 11.788 3.743 0.7396 -0.4374 0.0200 50804TIP3 OH217516 5.147 1.896 2.128 -0.1908 -0.2125 -0.7856 50804TIP3 H117517 5.136 1.876 2.221 -1.9490 -1.0534 -1.1372 50804TIP3 H217518 5.148 1.992 2.124 -1.3765 -0.1477 -0.0025 50805TIP3 OH217519 6.223 3.883 3.991 -0.4520 -0.3993 -0.5838 50805TIP3 H117520 6.211 3.926 3.907 1.7496 -0.6984 -1.1112 50805TIP3 H217521 6.219 3.790 3.971 -2.1894 -0.4915 0.0553 50806TIP3 OH217522 4.473 2.245 4.102 -0.6866 0.0696 -0.1011 50806TIP3 H117523 4.421 2.225 4.025 -1.3547 -0.2646 0.4236 50806TIP3 H217524 4.465 2.168 4.158 -0.5020 0.4445 0.4563 50807TIP3 OH217525 3.260 2.822 5.508 -0.0438 0.3436 0.3828 50807TIP3 H117526 3.270 2.897 5.449 0.5985 -0.5122 -0.6337 50807TIP3 H217527 3.329 2.832 5.573 0.9984 -0.1449 -0.6290 50808TIP3 OH217528 5.323 10.575 0.694 -0.9913 0.0835 0.2072 50808TIP3 H117529 5.281 10.499 0.653 -0.7103 0.4352 -0.7533 50808TIP3 H217530 5.249 10.630 0.721 -1.1818 0.2390 -0.5904 50809TIP3 OH217531 2.539 10.426 2.652 -0.0091 -0.0873 0.7403 50809TIP3 H117532 2.517 10.489 2.583 0.9504 -0.2669 0.2499 50809TIP3 H217533 2.462 10.425 2.710 -0.0731 1.4706 0.7200 50810TIP3 OH217534 5.684 2.729 11.522 0.5309 0.0656 0.3595 50810TIP3 H117535 5.665 2.768 11.437 1.1018 -0.9197 -0.2349 50810TIP3 H217536 5.609 2.673 11.541 0.0043 0.9340 0.9215 50811TIP3 OH217537 6.860 2.278 12.682 -0.3218 0.4892 0.1347 50811TIP3 H117538 6.836 2.186 12.688 2.0223 -0.1758 0.1849 50811TIP3 H217539 6.903 2.297 12.765 0.1555 1.3284 -0.2909 50812TIP3 OH217540 5.943 2.140 8.846 0.0373 -0.0422 -0.1636 50812TIP3 H117541 5.929 2.213 8.786 0.5314 0.2754 0.1070 50812TIP3 H217542 6.026 2.159 8.889 -0.3546 -0.2278 0.6833 50813TIP3 OH217543 4.212 2.081 1.638 -0.4712 -0.7731 0.1739 50813TIP3 H117544 4.203 1.998 1.686 1.5872 -1.0219 0.2371 50813TIP3 H217545 4.288 2.123 1.679 0.6304 -0.4613 -2.0608 50814TIP3 OH217546 3.868 3.848 10.857 0.3486 0.1964 0.2228 50814TIP3 H117547 3.891 3.937 10.884 0.7643 0.5680 -1.2652 50814TIP3 H217548 3.952 3.804 10.845 0.1953 0.1162 -0.6325 50815TIP3 OH217549 8.402 2.598 0.686 0.0852 -0.1298 0.1095 50815TIP3 H117550 8.323 2.618 0.736 -0.0264 0.9367 -0.4632 50815TIP3 H217551 8.416 2.676 0.632 1.0781 -0.6332 -0.3758 50816TIP3 OH217552 0.638 8.368 12.882 -0.1804 0.0566 -0.3198 50816TIP3 H117553 0.690 8.374 12.802 1.2682 0.8304 0.6405 50816TIP3 H217554 0.561 8.423 12.865 -1.5234 -2.2420 -2.2916 50817TIP3 OH217555 3.265 11.160 13.128 -0.1367 0.1150 -0.6501 50817TIP3 H117556 3.206 11.106 13.181 1.1769 -0.6555 0.0717 50817TIP3 H217557 3.281 11.238 13.181 -0.3806 0.2593 -0.7863 50818TIP3 OH217558 12.056 5.061 2.686 -0.4865 0.2258 -0.0914 50818TIP3 H117559 11.986 5.006 2.651 0.2295 -0.6860 -0.1496 50818TIP3 H217560 12.025 5.089 2.772 -1.0040 -0.0064 -0.2015 50819TIP3 OH217561 1.249 3.909 3.562 -0.2973 0.0036 -0.4535 50819TIP3 H117562 1.201 3.992 3.557 -1.2229 -0.3093 1.7989 50819TIP3 H217563 1.245 3.874 3.473 -0.3890 2.0777 -1.3305 50820TIP3 OH217564 11.609 6.111 14.006 0.2313 -0.1770 0.7723 50820TIP3 H117565 11.619 6.022 13.974 1.7031 -0.5597 2.1529 50820TIP3 H217566 11.664 6.164 13.949 0.4166 -0.3784 0.7603 50821TIP3 OH217567 6.584 2.222 3.917 -0.1324 -0.8870 0.5901 50821TIP3 H117568 6.525 2.173 3.861 0.0391 -0.3020 -0.1142 50821TIP3 H217569 6.564 2.314 3.900 0.6394 -0.6870 0.6974 50822TIP3 OH217570 12.075 10.936 2.654 -0.3772 0.5020 0.3160 50822TIP3 H117571 12.113 11.014 2.612 -1.4060 1.1107 0.4874 50822TIP3 H217572 11.983 10.938 2.628 -0.1334 -1.4946 -0.9085 50823TIP3 OH217573 11.229 11.057 9.643 0.0660 0.0837 0.0707 50823TIP3 H117574 11.268 11.037 9.558 0.0740 -0.2932 0.1606 50823TIP3 H217575 11.212 10.971 9.682 -2.0468 0.2010 -0.4990 50824TIP3 OH217576 3.963 9.624 10.431 -0.3656 0.3961 -0.3998 50824TIP3 H117577 4.047 9.603 10.391 -0.2715 1.5057 -0.8339 50824TIP3 H217578 3.984 9.647 10.522 -0.2900 0.0590 -0.3302 50825TIP3 OH217579 2.939 10.741 4.248 -0.6531 -0.4365 -0.1783 50825TIP3 H117580 2.951 10.786 4.331 -1.2906 -0.0041 -0.3144 50825TIP3 H217581 3.008 10.776 4.191 0.3420 -1.3693 0.4062 50826TIP3 OH217582 9.298 11.186 2.247 0.0440 -0.6699 -0.4070 50826TIP3 H117583 9.333 11.106 2.288 -0.1617 -0.8456 -0.5706 50826TIP3 H217584 9.203 11.174 2.250 -0.0832 0.4375 1.3128 50827TIP3 OH217585 10.153 0.824 4.097 0.2518 -0.1414 0.4800 50827TIP3 H117586 10.127 0.818 4.005 0.2679 -0.2321 0.4810 50827TIP3 H217587 10.245 0.850 4.094 -0.0370 0.9064 0.4892 50828TIP3 OH217588 1.422 12.023 10.826 0.5788 -0.5665 0.2426 50828TIP3 H117589 1.364 11.974 10.768 0.3101 -0.7759 0.6797 50828TIP3 H217590 1.440 12.105 10.780 -0.5496 -0.2426 0.3487 50829TIP3 OH217591 11.020 8.897 9.261 -0.9031 0.6057 0.2525 50829TIP3 H117592 11.085 8.874 9.194 0.6435 -0.7159 2.0969 50829TIP3 H217593 11.072 8.931 9.334 -2.4066 0.7147 1.3148 50830TIP3 OH217594 5.995 2.514 5.328 -0.3301 -0.4290 -0.1147 50830TIP3 H117595 6.032 2.568 5.398 1.4666 -0.7371 -0.7804 50830TIP3 H217596 6.069 2.462 5.296 -1.4046 -1.2526 -1.3634 50831TIP3 OH217597 10.506 5.703 2.892 0.4120 0.2120 0.0300 50831TIP3 H117598 10.562 5.744 2.826 1.8022 -0.7459 0.5690 50831TIP3 H217599 10.460 5.633 2.844 -0.1251 0.8152 -0.3500 50832TIP3 OH217600 4.376 3.143 0.252 -0.0598 0.2373 -0.2583 50832TIP3 H117601 4.426 3.124 0.173 0.8846 -0.8070 0.5392 50832TIP3 H217602 4.394 3.235 0.270 -0.8905 0.6915 -1.6478 50833TIP3 OH217603 1.806 1.111 3.972 0.0243 0.4387 -0.5115 50833TIP3 H117604 1.875 1.120 4.038 -0.0413 2.2695 -0.6401 50833TIP3 H217605 1.734 1.068 4.018 -0.0077 1.6657 0.6284 50834TIP3 OH217606 1.095 6.041 4.128 1.0355 0.9225 -0.4133 50834TIP3 H117607 1.154 6.115 4.137 0.0523 1.6126 0.6235 50834TIP3 H217608 1.124 5.978 4.194 1.2169 0.8354 -0.5755 50835TIP3 OH217609 11.055 2.871 0.237 0.3517 -0.0663 0.0685 50835TIP3 H117610 11.066 2.862 0.331 -0.2647 -1.5567 0.0199 50835TIP3 H217611 11.131 2.828 0.198 -0.4543 -1.3632 -0.1225 50836TIP3 OH217612 10.519 3.024 10.712 -0.8552 -0.5726 -0.5762 50836TIP3 H117613 10.578 3.047 10.783 0.9833 -0.1937 -2.1555 50836TIP3 H217614 10.468 3.103 10.696 -2.0168 -0.9605 0.9154 50837TIP3 OH217615 2.706 7.134 10.668 -0.1776 -0.0459 -0.6127 50837TIP3 H117616 2.684 7.115 10.577 1.5522 -0.6917 -0.9393 50837TIP3 H217617 2.622 7.159 10.709 -1.3601 -1.6996 -1.8834 50838TIP3 OH217618 5.552 2.770 14.090 0.4630 -0.3377 -0.5555 50838TIP3 H117619 5.579 2.799 14.003 1.4543 -1.9313 -0.8272 50838TIP3 H217620 5.466 2.732 14.077 -0.0271 0.7179 -0.5384 50839TIP3 OH217621 10.505 6.358 12.713 0.1788 0.2142 0.1283 50839TIP3 H117622 10.501 6.323 12.624 0.3421 -1.3719 0.7101 50839TIP3 H217623 10.423 6.332 12.754 1.0957 -1.2457 1.1647 50840TIP3 OH217624 9.829 7.835 0.227 0.0019 0.3030 -0.1542 50840TIP3 H117625 9.740 7.868 0.239 -0.4208 -0.8832 0.1931 50840TIP3 H217626 9.878 7.871 0.301 -0.2001 0.9388 -0.3298 50841TIP3 OH217627 3.409 7.080 12.815 -0.7856 -0.2154 -0.1604 50841TIP3 H117628 3.490 7.083 12.764 -0.8325 -0.9131 -0.2743 50841TIP3 H217629 3.340 7.064 12.751 -0.8432 -1.1054 0.1152 50842TIP3 OH217630 7.387 5.782 12.201 -0.2341 -0.1940 0.3119 50842TIP3 H117631 7.294 5.803 12.195 -0.2507 0.2178 1.6189 50842TIP3 H217632 7.427 5.829 12.128 -0.9536 0.2287 0.1753 50843TIP3 OH217633 6.223 9.908 10.145 0.2364 -0.8481 -0.1320 50843TIP3 H117634 6.262 9.990 10.113 -0.5775 0.2132 1.4653 50843TIP3 H217635 6.132 9.913 10.118 -0.2003 -0.4430 1.3605 50844TIP3 OH217636 1.389 11.436 1.565 0.5223 0.1665 -0.5201 50844TIP3 H117637 1.293 11.441 1.565 0.4939 0.2650 -2.3618 50844TIP3 H217638 1.417 11.527 1.571 0.4620 0.2490 -1.3462 50845TIP3 OH217639 12.248 11.413 12.482 -0.5675 -0.1159 0.8787 50845TIP3 H117640 0.026 11.498 12.501 -2.2035 0.3774 2.3081 50845TIP3 H217641 0.062 11.356 12.464 0.5686 1.6019 -0.1787 50846TIP3 OH217642 0.925 4.856 12.387 0.3327 0.3974 -0.2948 50846TIP3 H117643 0.938 4.835 12.479 -0.1723 2.3395 0.2673 50846TIP3 H217644 0.999 4.911 12.364 1.3837 -1.4476 -1.5834 50847TIP3 OH217645 2.389 8.401 3.023 -0.0224 -0.2488 0.0136 50847TIP3 H117646 2.431 8.486 3.012 -1.0482 0.6027 2.0742 50847TIP3 H217647 2.315 8.403 2.962 1.2646 -0.6760 -1.6532 50848TIP3 OH217648 1.906 10.245 3.530 -0.0975 0.4361 -0.2910 50848TIP3 H117649 1.874 10.289 3.451 -1.7670 0.6780 0.4842 50848TIP3 H217650 1.853 10.166 3.538 2.0007 -1.1458 -0.9407 50849TIP3 OH217651 1.893 5.243 14.104 0.5874 -0.8076 -0.1862 50849TIP3 H117652 1.897 5.327 14.149 1.2069 -0.5929 -0.6314 50849TIP3 H217653 1.920 5.262 14.014 1.2601 -1.5739 -0.1538 50850TIP3 OH217654 6.461 4.145 10.296 0.6690 -0.0806 -0.2059 50850TIP3 H117655 6.368 4.151 10.272 0.6120 2.8505 0.3330 50850TIP3 H217656 6.502 4.104 10.219 -0.7746 0.6162 -1.4169 50851TIP3 OH217657 6.998 4.406 1.605 0.0959 0.0050 0.1467 50851TIP3 H117658 7.058 4.456 1.549 -1.0880 1.4698 0.1035 50851TIP3 H217659 7.014 4.440 1.693 -0.1346 -0.1540 0.2502 50852TIP3 OH217660 0.192 6.180 10.661 0.4532 -0.4101 -0.2603 50852TIP3 H117661 0.189 6.173 10.756 1.1638 -1.2852 -0.2895 50852TIP3 H217662 0.101 6.197 10.635 0.2832 -0.0227 0.5800 50853TIP3 OH217663 4.998 3.375 2.880 -0.4337 0.4855 0.0725 50853TIP3 H117664 4.971 3.362 2.789 -0.2572 0.4978 0.0188 50853TIP3 H217665 4.926 3.424 2.919 -0.2884 0.9082 -0.1853 50854TIP3 OH217666 11.096 8.365 3.164 0.2370 0.1050 0.1605 50854TIP3 H117667 11.122 8.385 3.254 0.5379 -0.0304 0.1029 50854TIP3 H217668 11.076 8.271 3.166 -0.2096 0.1934 0.1926 50855TIP3 OH217669 10.308 9.644 2.493 0.9350 0.7288 0.0562 50855TIP3 H117670 10.403 9.645 2.506 1.2806 0.8102 -2.1694 50855TIP3 H217671 10.281 9.733 2.515 1.0804 0.2651 2.3273 50856TIP3 OH217672 0.312 5.076 1.542 0.2952 0.3212 0.2092 50856TIP3 H117673 0.255 5.037 1.608 -0.2333 -0.5505 -0.7278 50856TIP3 H217674 0.272 5.051 1.458 0.6140 1.8848 -0.4500 50857TIP3 OH217675 0.172 0.994 11.417 -0.2748 0.0700 -0.0766 50857TIP3 H117676 0.242 1.050 11.450 0.5468 0.3413 -2.0888 50857TIP3 H217677 0.195 0.906 11.448 1.2414 0.0857 -1.0490 50858TIP3 OH217678 3.297 0.228 9.563 0.0355 -0.0482 0.2517 50858TIP3 H117679 3.360 0.294 9.593 0.3333 0.0954 -0.6537 50858TIP3 H217680 3.216 0.276 9.550 0.1842 0.0901 -0.1646 50859TIP3 OH217681 3.258 5.219 0.824 -0.3410 0.4114 0.0783 50859TIP3 H117682 3.305 5.136 0.816 1.6342 1.6194 -2.0340 50859TIP3 H217683 3.327 5.285 0.835 -1.4200 2.2800 -3.1982 50860TIP3 OH217684 6.766 0.948 0.528 -0.3740 -0.6137 0.5183 50860TIP3 H117685 6.706 0.917 0.460 -0.3705 -1.4224 0.8769 50860TIP3 H217686 6.744 1.041 0.538 0.8129 -0.0258 -1.8055 50861TIP3 OH217687 8.428 11.124 0.541 -0.0813 -0.0308 0.0852 50861TIP3 H117688 8.510 11.156 0.502 1.2184 -0.4481 2.3225 50861TIP3 H217689 8.434 11.029 0.533 -0.2449 -0.0710 0.4497 50862TIP3 OH217690 2.373 0.434 2.085 -0.1489 0.2724 -0.8048 50862TIP3 H117691 2.374 0.514 2.138 0.1499 -0.2288 -0.0247 50862TIP3 H217692 2.413 0.459 2.002 1.8726 0.4438 0.1657 50863TIP3 OH217693 0.047 5.274 4.856 0.2391 -0.0117 -0.6031 50863TIP3 H117694 0.031 5.235 4.942 -1.0710 -0.5224 -1.0532 50863TIP3 H217695 0.142 5.272 4.846 0.4210 0.1469 0.8660 50864TIP3 OH217696 8.483 0.491 13.523 0.4841 -0.0242 -0.0432 50864TIP3 H117697 8.433 0.422 13.478 0.3500 0.2227 -0.2743 50864TIP3 H217698 8.529 0.536 13.452 0.3753 0.2831 0.0815 50865TIP3 OH217699 8.135 3.778 13.708 0.3544 -0.3844 0.1741 50865TIP3 H117700 8.082 3.717 13.759 1.0870 -0.2998 1.0630 50865TIP3 H217701 8.096 3.864 13.724 -0.1351 -0.5062 -0.3612 50866TIP3 OH217702 2.660 8.250 13.667 -0.5926 0.1030 -0.0442 50866TIP3 H117703 2.712 8.219 13.741 -1.0646 -0.5028 0.0422 50866TIP3 H217704 2.693 8.201 13.592 -1.7321 -1.0772 0.1928 50867TIP3 OH217705 4.932 0.256 10.319 -0.5204 0.0139 0.7365 50867TIP3 H117706 4.896 0.174 10.286 -1.9179 0.5446 0.8554 50867TIP3 H217707 5.022 0.235 10.342 0.2133 -0.6621 -2.2896 50868TIP3 OH217708 3.522 6.490 13.025 -0.0653 0.3877 -0.4095 50868TIP3 H117709 3.477 6.409 13.049 -1.6115 1.3926 0.1972 50868TIP3 H217710 3.472 6.524 12.951 -0.3912 1.5679 0.3305 50869TIP3 OH217711 7.500 4.872 13.704 0.0678 0.2114 -0.2365 50869TIP3 H117712 7.411 4.850 13.732 -0.0069 0.2623 -0.4361 50869TIP3 H217713 7.509 4.965 13.722 0.8373 -0.2051 1.8729 50870TIP3 OH217714 5.929 4.423 1.555 -0.4961 0.2210 -0.3637 50870TIP3 H117715 5.857 4.486 1.557 -1.1407 -0.4945 -0.9594 50870TIP3 H217716 5.977 4.441 1.636 -0.3088 1.8798 -0.7959 50871TIP3 OH217717 8.497 7.070 4.499 -0.4974 0.3196 0.3128 50871TIP3 H117718 8.496 7.018 4.419 -2.2155 -1.4627 1.4027 50871TIP3 H217719 8.577 7.043 4.545 -1.2888 -1.3445 0.7911 50872TIP3 OH217720 4.229 10.549 13.724 -0.8387 0.1896 0.1009 50872TIP3 H117721 4.267 10.506 13.648 -0.7388 2.1451 -1.0387 50872TIP3 H217722 4.297 10.546 13.791 -0.6875 -0.9950 -0.0911 50873TIP3 OH217723 1.206 2.612 8.298 -0.0820 0.3766 -0.8685 50873TIP3 H117724 1.218 2.585 8.389 -0.2869 -0.0281 -0.9590 50873TIP3 H217725 1.166 2.698 8.304 -1.8145 -0.4123 -0.5618 50874TIP3 OH217726 5.218 5.654 10.690 -0.0894 -0.3054 -0.2259 50874TIP3 H117727 5.188 5.600 10.616 1.5990 -1.0259 -0.4230 50874TIP3 H217728 5.138 5.698 10.721 -0.7713 0.4035 -2.7564 50875TIP3 OH217729 0.047 8.339 1.744 0.2888 0.4647 -0.0724 50875TIP3 H117730 12.246 8.409 1.726 -0.4013 -0.1142 0.0165 50875TIP3 H217731 12.256 8.259 1.740 1.3375 -0.1957 -1.6678 50876TIP3 OH217732 3.063 9.022 0.087 0.3637 -0.0089 0.2598 50876TIP3 H117733 2.980 9.031 0.041 1.2071 0.3753 -1.2896 50876TIP3 H217734 3.055 9.078 0.164 -0.8028 -0.0005 0.1490 50877TIP3 OH217735 1.206 4.227 13.963 -0.0747 0.0173 0.2479 50877TIP3 H117736 1.171 4.235 13.874 2.4379 0.9044 -0.7614 50877TIP3 H217737 1.262 4.150 13.960 0.3778 0.3118 0.9271 50878TIP3 OH217738 11.816 4.919 2.594 0.3985 -0.2425 -0.4248 50878TIP3 H117739 11.733 4.872 2.590 0.6891 -0.7018 -1.1578 50878TIP3 H217740 11.825 4.961 2.509 0.2590 0.9640 0.1332 50879TIP3 OH217741 4.520 7.862 10.061 0.0874 0.0890 0.2589 50879TIP3 H117742 4.514 7.768 10.042 0.6731 0.0435 0.2595 50879TIP3 H217743 4.432 7.887 10.088 -0.2748 -0.2762 -0.5512 50880TIP3 OH217744 9.652 7.980 3.859 0.1946 -0.0215 -0.2068 50880TIP3 H117745 9.745 7.977 3.837 -0.4885 -1.1956 -3.6259 50880TIP3 H217746 9.640 7.913 3.925 1.9193 1.0371 1.2677 50881TIP3 OH217747 7.409 0.923 4.561 0.8519 -0.0138 -0.1999 50881TIP3 H117748 7.428 0.971 4.480 0.6060 0.5623 0.0755 50881TIP3 H217749 7.342 0.977 4.605 -0.3242 -1.2245 -0.4486 50882TIP3 OH217750 1.975 12.203 11.850 0.0614 -0.1479 0.3976 50882TIP3 H117751 1.989 12.125 11.797 0.5512 0.0305 0.2547 50882TIP3 H217752 2.000 12.177 11.938 -1.6158 -0.7152 0.7467 50883TIP3 OH217753 0.652 7.353 10.410 -0.0319 0.9613 0.5763 50883TIP3 H117754 0.678 7.417 10.476 0.2385 -0.9804 2.4481 50883TIP3 H217755 0.557 7.358 10.409 -0.1062 0.2561 1.9552 50884TIP3 OH217756 11.073 6.057 9.856 -0.2553 0.0743 0.5655 50884TIP3 H117757 11.134 6.014 9.796 -0.3442 -0.0467 0.5612 50884TIP3 H217758 11.078 6.150 9.833 -1.0021 -0.0888 -0.2747 50885TIP3 OH217759 5.807 9.626 4.499 0.4609 0.5818 -0.4219 50885TIP3 H117760 5.880 9.565 4.485 -0.3147 -0.3596 -0.4708 50885TIP3 H217761 5.740 9.573 4.542 -0.4665 1.2534 -1.0193 50886TIP3 OH217762 7.197 4.190 11.028 -0.3618 -0.0341 -0.3375 50886TIP3 H117763 7.186 4.161 10.938 -1.0655 1.4120 -0.7569 50886TIP3 H217764 7.150 4.125 11.080 -0.5470 -0.5039 -1.0701 50887TIP3 OH217765 0.017 0.639 12.934 -0.5068 0.1427 -0.1840 50887TIP3 H117766 0.008 0.647 13.029 -1.8652 2.5041 -0.4291 50887TIP3 H217767 12.247 0.551 12.914 1.5793 -1.1048 1.7018 50888TIP3 OH217768 7.411 9.413 1.425 0.6128 0.0378 0.2401 50888TIP3 H117769 7.434 9.342 1.365 1.3531 1.6620 -1.5109 50888TIP3 H217770 7.318 9.403 1.441 0.2409 -0.0393 -1.8086 50889TIP3 OH217771 5.894 2.640 5.562 0.1959 -0.1133 -0.2526 50889TIP3 H117772 5.927 2.583 5.631 0.2928 -0.6701 -0.7469 50889TIP3 H217773 5.914 2.594 5.481 1.2611 1.1170 -0.7355 50890TIP3 OH217774 5.198 0.659 3.245 0.1252 -0.6631 0.3958 50890TIP3 H117775 5.182 0.566 3.229 -1.0511 -0.3147 -0.5769 50890TIP3 H217776 5.292 0.670 3.233 0.0432 -1.4356 -1.1730 50891TIP3 OH217777 6.079 3.244 0.847 -0.0551 0.4271 -0.7184 50891TIP3 H117778 6.024 3.176 0.809 -0.6828 0.1467 0.6309 50891TIP3 H217779 6.109 3.206 0.929 -0.7290 1.9067 0.2423 50892TIP3 OH217780 5.528 5.936 11.120 0.8939 0.6266 0.2957 50892TIP3 H117781 5.513 5.862 11.179 -2.2886 0.5911 -0.3902 50892TIP3 H217782 5.536 5.896 11.034 1.8588 0.9305 0.2361 50893TIP3 OH217783 5.829 8.007 12.062 0.0656 0.2248 0.6111 50893TIP3 H117784 5.925 8.011 12.055 0.0768 0.2888 0.7924 50893TIP3 H217785 5.803 8.098 12.077 -0.0051 0.1748 0.7899 50894TIP3 OH217786 5.404 0.445 10.476 0.6188 -0.1765 0.4006 50894TIP3 H117787 5.489 0.469 10.513 0.3429 -0.6781 1.3851 50894TIP3 H217788 5.353 0.526 10.478 1.3399 0.3648 -1.0463 50895TIP3 OH217789 11.272 0.338 4.166 0.4661 -0.0510 -0.4559 50895TIP3 H117790 11.210 0.274 4.201 -0.2893 0.2629 -1.1839 50895TIP3 H217791 11.347 0.285 4.139 0.7046 -0.3873 0.8032 50896TIP3 OH217792 2.014 11.230 0.345 -0.4942 0.3125 -0.6129 50896TIP3 H117793 2.005 11.142 0.379 0.6567 0.1847 -0.5853 50896TIP3 H217794 1.979 11.287 0.414 -1.9978 -0.1350 -0.9678 50897TIP3 OH217795 12.090 5.754 3.058 0.3765 0.0577 0.6419 50897TIP3 H117796 12.092 5.663 3.086 1.1458 0.0327 0.5341 50897TIP3 H217797 12.054 5.751 2.969 2.5132 -0.4285 -0.2902 50898TIP3 OH217798 9.788 6.421 12.497 0.4526 0.2139 0.2968 50898TIP3 H117799 9.724 6.481 12.534 0.3595 0.6614 -0.5589 50898TIP3 H217800 9.760 6.334 12.526 -0.6167 0.3906 -0.1578 50899TIP3 OH217801 6.343 11.271 0.185 -0.1668 0.6769 0.2920 50899TIP3 H117802 6.383 11.345 0.140 -2.0193 0.5922 -1.6140 50899TIP3 H217803 6.417 11.213 0.206 0.9050 1.1985 -1.7629 50900TIP3 OH217804 12.088 4.098 8.293 0.2365 -0.4402 -0.4519 50900TIP3 H117805 12.144 4.025 8.320 0.7738 -0.1745 -0.8169 50900TIP3 H217806 12.004 4.058 8.271 0.0123 -0.7441 0.9076 50901TIP3 OH217807 11.796 2.038 10.370 0.4282 -0.2743 0.3814 50901TIP3 H117808 11.891 2.050 10.374 0.6108 -0.2145 -2.2935 50901TIP3 H217809 11.774 2.052 10.277 -1.7969 -3.0660 0.3508 50902TIP3 OH217810 6.220 7.995 13.115 -0.6795 -0.9094 -0.3177 50902TIP3 H117811 6.289 8.031 13.059 -1.6733 -1.7812 -2.2332 50902TIP3 H217812 6.261 7.923 13.161 0.1004 -0.3671 -0.1471 50903TIP3 OH217813 4.411 0.855 8.664 -0.2719 0.3313 0.3371 50903TIP3 H117814 4.469 0.916 8.619 -0.2139 -0.0431 -0.1115 50903TIP3 H217815 4.465 0.816 8.732 0.0475 -0.1116 -0.1640 50904TIP3 OH217816 5.538 7.661 11.722 -0.4404 0.1795 -0.0668 50904TIP3 H117817 5.570 7.721 11.789 0.4257 -0.6784 0.3099 50904TIP3 H217818 5.443 7.671 11.723 -0.3415 1.1074 0.3920 50905TIP3 OH217819 7.522 2.362 1.210 -0.2167 0.3835 -0.3116 50905TIP3 H117820 7.491 2.438 1.259 -0.6669 0.3732 -0.5684 50905TIP3 H217821 7.559 2.304 1.276 -0.6797 0.4343 0.0007 50906TIP3 OH217822 0.623 7.108 1.974 -0.0609 0.3274 -0.0244 50906TIP3 H117823 0.544 7.126 1.924 2.0547 -0.0383 -3.8482 50906TIP3 H217824 0.626 7.012 1.980 0.2487 0.3280 -0.1614 50907TIP3 OH217825 5.183 5.214 3.516 -0.0046 -0.1432 -0.0160 50907TIP3 H117826 5.096 5.214 3.557 0.5007 1.1963 1.1111 50907TIP3 H217827 5.229 5.286 3.557 2.3922 -2.0981 0.9651 50908TIP3 OH217828 8.949 10.905 1.300 0.3506 0.2469 -0.1133 50908TIP3 H117829 8.985 10.885 1.214 -2.5145 -0.3737 -1.2565 50908TIP3 H217830 8.894 10.830 1.322 1.2964 0.1973 2.5045 50909TIP3 OH217831 2.030 3.567 1.592 -0.3501 -0.2593 0.1630 50909TIP3 H117832 1.986 3.538 1.671 2.0053 -2.4053 0.8166 50909TIP3 H217833 2.038 3.489 1.538 0.3261 0.6201 -1.0694 50910TIP3 OH217834 3.901 0.538 4.290 0.5843 0.6316 -0.9480 50910TIP3 H117835 3.827 0.480 4.309 1.0174 0.2618 -0.3621 50910TIP3 H217836 3.932 0.566 4.376 1.3425 0.5122 -1.1775 50911TIP3 OH217837 0.710 8.275 1.614 -0.3452 0.6971 -0.7618 50911TIP3 H117838 0.624 8.317 1.613 -1.3929 -1.2851 -0.2179 50911TIP3 H217839 0.740 8.283 1.705 -1.7351 -1.8072 0.0255 50912TIP3 OH217840 6.973 8.040 2.602 0.1185 -0.0762 0.2867 50912TIP3 H117841 6.954 7.949 2.625 -1.9135 -0.0533 -1.0370 50912TIP3 H217842 6.949 8.089 2.681 -2.0451 -0.4303 -0.0859 50913TIP3 OH217843 4.725 3.660 12.900 0.2019 0.2214 0.1935 50913TIP3 H117844 4.739 3.745 12.940 -1.4775 1.1796 -1.1139 50913TIP3 H217845 4.693 3.604 12.971 -2.6227 1.8400 0.3691 50914TIP3 OH217846 7.337 7.432 13.390 -0.0628 -0.6495 0.4832 50914TIP3 H117847 7.339 7.486 13.469 1.6748 -2.3366 1.6954 50914TIP3 H217848 7.355 7.493 13.318 1.5887 0.4450 1.7588 50915TIP3 OH217849 5.139 2.528 12.866 0.2877 0.4308 0.0038 50915TIP3 H117850 5.219 2.562 12.906 -0.0893 0.3386 0.8569 50915TIP3 H217851 5.153 2.539 12.772 2.1782 -1.4752 -0.0018 50916TIP3 OH217852 1.329 1.892 11.929 0.1651 0.5586 0.1747 50916TIP3 H117853 1.387 1.967 11.940 -2.3231 2.5219 0.7077 50916TIP3 H217854 1.334 1.871 11.836 1.3980 0.9434 0.1425 50917TIP3 OH217855 11.078 5.251 13.769 0.5807 0.2444 -0.2149 50917TIP3 H117856 11.081 5.322 13.705 -0.1725 1.0329 0.5943 50917TIP3 H217857 11.034 5.289 13.845 -1.0382 -1.4676 -0.2123 50918TIP3 OH217858 9.888 4.179 3.875 -0.9586 1.0593 0.4477 50918TIP3 H117859 9.869 4.273 3.883 -0.7103 1.2322 -0.7865 50918TIP3 H217860 9.918 4.153 3.962 0.9634 2.5856 0.3092 50919TIP3 OH217861 1.817 8.380 4.627 0.4410 0.3397 -0.5520 50919TIP3 H117862 1.764 8.433 4.687 -0.5687 0.4782 -1.5375 50919TIP3 H217863 1.890 8.350 4.680 -0.9359 -0.3633 1.0461 50920TIP3 OH217864 6.472 5.105 13.336 -0.3182 0.1316 -0.7466 50920TIP3 H117865 6.517 5.096 13.420 -0.6275 1.3713 -0.4258 50920TIP3 H217866 6.502 5.189 13.302 0.0290 -0.4925 -2.0306 50921TIP3 OH217867 1.052 1.710 12.675 -0.0549 -0.5436 -0.0753 50921TIP3 H117868 1.073 1.780 12.613 0.2770 0.9699 1.6733 50921TIP3 H217869 0.956 1.703 12.671 -0.0821 -0.0691 -0.3753 50922TIP3 OH217870 11.315 10.334 10.896 0.3574 -0.4417 0.0818 50922TIP3 H117871 11.339 10.392 10.823 0.7008 -0.8259 -0.1175 50922TIP3 H217872 11.226 10.359 10.919 -0.7337 -1.9535 -2.1299 50923TIP3 OH217873 9.320 6.645 1.620 0.0501 0.2582 -0.2247 50923TIP3 H117874 9.279 6.720 1.663 -1.8146 -1.7525 1.7907 50923TIP3 H217875 9.252 6.578 1.620 1.8498 -1.6751 -1.3057 50924TIP3 OH217876 8.426 8.064 3.099 0.2494 0.2526 0.3720 50924TIP3 H117877 8.482 7.996 3.135 -0.5896 -0.4114 0.4556 50924TIP3 H217878 8.349 8.064 3.156 -0.3261 0.3823 -0.3923 50925TIP3 OH217879 4.085 1.709 2.930 0.6521 0.1144 -0.2168 50925TIP3 H117880 4.026 1.655 2.878 0.5675 0.0404 -0.0441 50925TIP3 H217881 4.098 1.659 3.010 0.0175 0.6739 0.2468 50926TIP3 OH217882 11.699 3.708 1.665 -0.2101 0.1804 -0.2701 50926TIP3 H117883 11.613 3.674 1.690 -0.3873 1.5186 1.0591 50926TIP3 H217884 11.750 3.707 1.746 0.2503 1.6388 -0.5221 50927TIP3 OH217885 3.948 4.243 13.116 -0.1308 0.3571 0.0895 50927TIP3 H117886 3.915 4.304 13.182 0.2759 1.0612 -0.3429 50927TIP3 H217887 4.043 4.256 13.117 -0.1276 0.3999 -0.6619 50928TIP3 OH217888 0.178 8.872 0.201 0.1091 0.5551 0.4986 50928TIP3 H117889 0.246 8.807 0.182 0.3962 1.3585 -1.4643 50928TIP3 H217890 0.134 8.839 0.278 1.2678 -1.1653 0.4706 50929TIP3 OH217891 2.543 1.254 13.446 0.1146 -0.0981 -0.4610 50929TIP3 H117892 2.545 1.180 13.386 -1.0042 -0.7240 0.2352 50929TIP3 H217893 2.571 1.219 13.530 -2.0289 -0.1900 0.2834 50930TIP3 OH217894 6.267 1.393 10.526 0.0700 -0.3733 -0.3800 50930TIP3 H117895 6.259 1.313 10.474 -2.4386 -0.6780 0.3215 50930TIP3 H217896 6.352 1.386 10.568 0.6664 -1.8053 -1.7234 50931TIP3 OH217897 7.799 6.470 13.036 0.2736 0.2082 0.1294 50931TIP3 H117898 7.889 6.502 13.049 -0.0017 0.5821 1.2268 50931TIP3 H217899 7.767 6.452 13.124 -0.9438 0.6535 -0.2027 50932TIP3 OH217900 4.327 3.469 3.779 -0.3406 0.1297 -0.0826 50932TIP3 H117901 4.282 3.510 3.705 -0.8199 1.6837 1.0006 50932TIP3 H217902 4.417 3.501 3.773 -0.1393 -0.5057 -0.5147 50933TIP3 OH217903 9.964 11.790 4.698 -0.1441 -0.1044 -0.2601 50933TIP3 H117904 9.950 11.790 4.793 1.2864 0.7429 -0.0169 50933TIP3 H217905 9.969 11.883 4.675 -0.8996 -0.2917 -1.2548 50934TIP3 OH217906 11.818 3.639 0.741 0.6963 0.6182 0.1155 50934TIP3 H117907 11.846 3.594 0.821 -0.0254 -1.8708 -0.9651 50934TIP3 H217908 11.900 3.671 0.702 0.9755 3.1317 2.4462 50935TIP3 OH217909 4.569 10.919 9.867 -0.5625 -0.0042 -0.2647 50935TIP3 H117910 4.519 10.987 9.821 1.5914 1.6761 -0.2815 50935TIP3 H217911 4.503 10.853 9.890 -2.5291 1.4082 -1.4615 50936TIP3 OH217912 0.164 10.175 11.294 -0.8755 -0.1935 -0.6923 50936TIP3 H117913 0.070 10.169 11.310 -1.0911 1.1995 -1.3190 50936TIP3 H217914 0.172 10.232 11.218 0.3683 -2.2201 -2.2011 50937TIP3 OH217915 9.911 6.421 10.233 -0.0928 -0.3787 -0.1793 50937TIP3 H117916 9.911 6.512 10.262 0.5457 -0.3376 -0.2852 50937TIP3 H217917 9.841 6.416 10.168 0.9499 0.4630 -1.4138 50938TIP3 OH217918 9.611 10.001 10.479 0.3498 -0.2911 0.4352 50938TIP3 H117919 9.657 9.917 10.473 0.7252 -0.1906 1.6941 50938TIP3 H217920 9.578 10.016 10.390 -0.6002 -2.2611 0.3866 50939TIP3 OH217921 10.936 0.158 4.903 0.7497 -0.6733 0.4344 50939TIP3 H117922 10.971 0.069 4.910 -0.6844 -1.1784 1.5841 50939TIP3 H217923 10.883 0.169 4.982 2.2335 1.8310 1.1910 50940TIP3 OH217924 6.498 4.210 0.257 0.4131 -0.0518 0.1152 50940TIP3 H117925 6.440 4.139 0.231 1.5856 -0.7061 -0.8003 50940TIP3 H217926 6.439 4.278 0.291 -0.6982 -1.6210 1.4949 50941TIP3 OH217927 2.052 0.641 1.931 -0.4958 0.1668 0.2078 50941TIP3 H117928 2.063 0.554 1.969 0.5958 -0.3948 -1.2934 50941TIP3 H217929 2.140 0.680 1.934 -0.2402 -0.0798 -2.0356 50942TIP3 OH217930 9.977 0.331 1.993 -1.2969 -0.7567 -0.5651 50942TIP3 H117931 9.977 0.423 1.965 -1.7042 -0.4402 0.4391 50942TIP3 H217932 10.068 0.304 1.985 -1.2080 -0.3289 -1.0694 50943TIP3 OH217933 7.197 1.602 13.967 -0.1943 -0.2650 0.3111 50943TIP3 H117934 7.102 1.607 13.965 -0.1197 1.5774 -0.1393 50943TIP3 H217935 7.227 1.667 13.903 1.3700 -0.4013 0.8425 50944TIP3 OH217936 3.222 2.816 12.610 0.0961 0.3438 0.1086 50944TIP3 H117937 3.231 2.878 12.537 2.4982 1.4424 1.2293 50944TIP3 H217938 3.187 2.868 12.682 1.2406 0.2074 0.7901 50945TIP3 OH217939 3.564 0.554 2.735 0.4799 -0.4030 0.5482 50945TIP3 H117940 3.494 0.548 2.799 -0.3305 1.0898 -0.1344 50945TIP3 H217941 3.627 0.486 2.760 0.3233 0.3109 3.0443 50946TIP3 OH217942 6.217 11.993 12.379 0.5989 0.1529 0.0725 50946TIP3 H117943 6.141 11.978 12.323 -0.5018 1.6558 1.0692 50946TIP3 H217944 6.289 12.011 12.319 -0.1002 -0.1590 -0.8686 50947TIP3 OH217945 2.014 10.481 2.603 -0.2885 -0.5624 0.1681 50947TIP3 H117946 2.015 10.385 2.594 -0.9513 -0.4740 -0.9643 50947TIP3 H217947 1.961 10.497 2.681 -0.2516 -1.1095 0.3133 50948TIP3 OH217948 11.964 11.236 11.730 0.4187 -0.2243 0.2924 50948TIP3 H117949 11.925 11.298 11.668 -1.7272 -1.3247 0.4865 50948TIP3 H217950 12.050 11.216 11.692 -0.4165 -0.0656 -1.7772 50949TIP3 OH217951 3.370 11.583 12.236 -0.4367 0.2153 0.4008 50949TIP3 H117952 3.372 11.677 12.253 -0.9978 0.4190 -0.5712 50949TIP3 H217953 3.384 11.542 12.322 -0.7407 1.1828 0.9212 50950TIP3 OH217954 8.853 9.221 0.722 -0.6809 0.7511 -0.6478 50950TIP3 H117955 8.890 9.224 0.810 1.1753 1.5340 -1.3969 50950TIP3 H217956 8.770 9.175 0.732 -0.0929 0.0358 1.3478 50951TIP3 OH217957 1.796 2.135 10.889 0.6567 0.2968 0.1982 50951TIP3 H117958 1.767 2.176 10.970 1.3459 0.7324 0.2372 50951TIP3 H217959 1.737 2.170 10.822 -0.6830 -0.9826 0.6722 50952TIP3 OH217960 7.526 10.157 13.592 -0.7498 0.0335 0.8951 50952TIP3 H117961 7.547 10.065 13.607 2.3233 0.3904 -0.5046 50952TIP3 H217962 7.530 10.168 13.497 -1.9338 1.4757 0.9617 50953TIP3 OH217963 10.768 8.716 11.611 -0.2734 0.1261 -0.1847 50953TIP3 H117964 10.766 8.747 11.702 -1.4856 1.2576 -0.5647 50953TIP3 H217965 10.691 8.660 11.604 -0.6520 0.7077 -0.7253 50954TIP3 OH217966 8.831 11.225 3.708 -0.2529 0.2736 0.4047 50954TIP3 H117967 8.788 11.302 3.745 -1.5855 0.3683 -1.2023 50954TIP3 H217968 8.864 11.177 3.784 -2.4603 0.6523 1.6861 50955TIP3 OH217969 10.258 11.081 10.325 0.7148 0.1520 0.1526 50955TIP3 H117970 10.343 11.113 10.295 1.5547 -0.2591 1.9259 50955TIP3 H217971 10.227 11.024 10.255 0.7751 2.1022 -1.5592 50956TIP3 OH217972 9.979 12.232 2.296 0.4587 -0.3963 -0.1121 50956TIP3 H117973 9.972 0.066 2.290 -0.3047 -0.3472 1.1304 50956TIP3 H217974 10.073 12.215 2.307 0.5746 0.2267 -0.1240 50957TIP3 OH217975 11.368 9.723 9.780 -0.5628 -0.1733 -0.1528 50957TIP3 H117976 11.335 9.665 9.712 0.3373 0.8548 -1.5450 50957TIP3 H217977 11.371 9.670 9.859 -1.6033 -1.4249 -0.9218 50958TIP3 OH217978 10.464 10.556 1.496 -0.4691 0.0050 -0.0308 50958TIP3 H117979 10.552 10.587 1.474 -0.0602 -0.7696 0.4292 50958TIP3 H217980 10.438 10.503 1.421 -0.8569 0.8190 -0.4865 50959TIP3 OH217981 0.671 9.448 4.192 -0.2861 0.0338 0.3789 50959TIP3 H117982 0.677 9.352 4.189 -1.4038 -0.1072 1.5582 50959TIP3 H217983 0.631 9.472 4.109 -0.5993 -0.5846 0.3419 50960TIP3 OH217984 6.499 1.674 0.946 -0.2729 0.6234 0.3797 50960TIP3 H117985 6.425 1.681 0.885 -2.8708 0.8504 3.3362 50960TIP3 H217986 6.528 1.765 0.958 -1.2064 0.8375 1.1063 50961TIP3 OH217987 7.385 9.703 9.213 0.2898 -0.5860 0.3702 50961TIP3 H117988 7.326 9.761 9.164 1.6357 1.6697 1.2818 50961TIP3 H217989 7.465 9.700 9.160 0.2333 -1.6835 0.3210 50962TIP3 OH217990 8.541 8.403 9.927 0.2747 -0.1873 -0.1689 50962TIP3 H117991 8.462 8.381 9.879 1.5307 -1.6007 -1.7250 50962TIP3 H217992 8.612 8.384 9.866 2.0344 -2.6238 2.3536 50963TIP3 OH217993 10.104 5.860 1.007 -0.0220 0.1806 0.4239 50963TIP3 H117994 10.065 5.929 1.060 0.4951 0.1306 0.8778 50963TIP3 H217995 10.064 5.779 1.038 0.3098 0.1474 0.7657 50964TIP3 OH217996 5.636 6.540 13.090 -0.5912 -0.4528 -0.0712 50964TIP3 H117997 5.657 6.528 13.182 -0.5855 -0.6698 -0.0996 50964TIP3 H217998 5.567 6.476 13.072 0.1631 -1.1773 -0.4796 50965TIP3 OH217999 6.510 6.251 0.426 0.0870 0.0437 0.5343 50965TIP3 H118000 6.465 6.176 0.464 -0.7200 -0.0610 -0.5785 50965TIP3 H218001 6.600 6.246 0.460 -0.0990 -1.1270 0.8683 50966TIP3 OH218002 8.856 4.803 3.781 -0.6826 -0.2155 -0.2732 50966TIP3 H118003 8.841 4.727 3.724 -0.1141 -0.9782 0.5693 50966TIP3 H218004 8.773 4.816 3.827 -1.2393 0.5846 -1.4545 50967TIP3 OH218005 0.609 11.309 1.167 0.4901 -0.4166 -0.1471 50967TIP3 H118006 0.613 11.214 1.170 0.8435 -0.3793 1.0686 50967TIP3 H218007 0.627 11.337 1.257 -0.9472 0.7509 -0.1745 50968TIP3 OH218008 5.333 7.934 12.860 -0.0644 0.5219 -0.6272 50968TIP3 H118009 5.243 7.951 12.833 0.2037 -0.4071 -2.2239 50968TIP3 H218010 5.383 7.933 12.778 1.1266 -0.5091 0.0837 50969TIP3 OH218011 4.493 4.991 3.670 -0.0878 0.5314 0.6507 50969TIP3 H118012 4.474 5.033 3.754 0.7554 2.9016 -0.2368 50969TIP3 H218013 4.528 4.905 3.693 0.2342 1.1613 2.7246 50970TIP3 OH218014 4.755 11.717 4.639 -0.5425 0.3410 0.0367 50970TIP3 H118015 4.745 11.775 4.564 2.4395 0.7221 -0.1713 50970TIP3 H218016 4.782 11.775 4.710 -1.7179 -0.2628 1.0239 50971TIP3 OH218017 7.082 5.319 11.519 -0.0140 -0.3381 -0.8268 50971TIP3 H118018 7.147 5.290 11.583 -0.9142 -0.7375 -0.0663 50971TIP3 H218019 6.998 5.307 11.564 -0.5993 0.3297 -1.7250 50972TIP3 OH218020 1.205 9.475 0.615 0.0117 0.3363 0.5169 50972TIP3 H118021 1.153 9.467 0.535 0.0660 0.1638 0.4995 50972TIP3 H218022 1.262 9.551 0.600 0.3934 -0.0129 0.1843 50973TIP3 OH218023 5.981 10.842 4.807 0.5486 0.3327 -0.0501 50973TIP3 H118024 5.996 10.864 4.899 -0.8736 1.6093 -0.0668 50973TIP3 H218025 6.050 10.780 4.785 1.2740 0.4551 1.7081 50974TIP3 OH218026 0.456 9.351 1.390 -0.0563 0.4226 -0.2191 50974TIP3 H118027 0.532 9.309 1.350 0.1590 0.9911 -0.4202 50974TIP3 H218028 0.387 9.343 1.325 0.3156 1.4187 -0.7551 50975TIP3 OH218029 9.938 11.275 8.655 0.3825 0.0137 -0.0891 50975TIP3 H118030 9.853 11.263 8.614 -0.8019 0.8898 1.9547 50975TIP3 H218031 9.973 11.186 8.666 -0.1659 -0.3375 -1.1084 50976TIP3 OH218032 1.745 11.388 4.304 0.1077 -0.0033 0.3346 50976TIP3 H118033 1.800 11.332 4.358 0.8495 0.9047 0.5420 50976TIP3 H218034 1.806 11.441 4.253 -0.5816 -0.1960 -0.7235 50977TIP3 OH218035 7.218 7.473 12.013 0.2445 -0.8334 0.4119 50977TIP3 H118036 7.137 7.445 12.056 -1.4729 -1.3741 -2.8127 50977TIP3 H218037 7.280 7.487 12.084 -2.0014 -2.5836 2.9078 50978TIP3 OH218038 11.816 2.484 14.071 -0.1422 0.3587 -0.7033 50978TIP3 H118039 11.733 2.498 14.115 -0.0096 0.7110 -0.5607 50978TIP3 H218040 11.864 2.424 14.129 -0.4522 -0.1606 -0.9851 50979TIP3 OH218041 6.854 7.130 1.158 -0.0667 -0.6129 -0.2955 50979TIP3 H118042 6.918 7.199 1.137 -0.5718 -0.2743 -0.7760 50979TIP3 H218043 6.904 7.049 1.154 0.5671 -0.2675 0.3800 50980TIP3 OH218044 0.690 6.287 11.825 -0.2762 0.1650 0.6073 50980TIP3 H118045 0.728 6.364 11.865 0.4256 1.7058 -2.6614 50980TIP3 H218046 0.606 6.316 11.790 1.1422 0.4258 -3.0405 50981TIP3 OH218047 6.810 2.858 2.428 0.8317 0.3153 -0.2205 50981TIP3 H118048 6.841 2.929 2.485 1.6547 0.5902 -0.9819 50981TIP3 H218049 6.715 2.859 2.438 0.9680 0.1552 1.3726 50982TIP3 OH218050 11.296 0.460 12.162 -0.2428 0.4003 -0.3339 50982TIP3 H118051 11.223 0.403 12.136 0.8369 -0.4451 -1.6311 50982TIP3 H218052 11.278 0.544 12.120 -0.5112 0.2212 -0.5769 50983TIP3 OH218053 1.616 5.446 11.686 -0.1347 -0.2351 0.4063 50983TIP3 H118054 1.578 5.469 11.601 0.1192 0.3480 0.4458 50983TIP3 H218055 1.593 5.354 11.698 0.1611 -0.4386 -0.4724 50984TIP3 OH218056 11.727 6.121 3.070 -0.8951 -0.2468 -0.2319 50984TIP3 H118057 11.815 6.090 3.048 -1.0644 -0.2328 -0.9599 50984TIP3 H218058 11.676 6.041 3.082 -0.6734 -0.2608 0.6902 50985TIP3 OH218059 6.260 4.786 2.784 -0.4446 -0.0159 0.2289 50985TIP3 H118060 6.206 4.764 2.860 -1.3512 1.1611 -0.0354 50985TIP3 H218061 6.211 4.753 2.709 -0.7422 0.9001 0.0019 50986TIP3 OH218062 5.566 3.426 11.217 0.2594 -0.1574 0.1201 50986TIP3 H118063 5.595 3.454 11.131 0.7699 -0.8920 0.0386 50986TIP3 H218064 5.646 3.402 11.263 0.0228 0.5258 0.9174 50987TIP3 OH218065 1.315 10.426 9.833 -0.3696 -0.0413 0.4811 50987TIP3 H118066 1.366 10.447 9.755 -0.9309 0.3079 0.2073 50987TIP3 H218067 1.229 10.464 9.817 -0.3413 0.5066 1.4867 50988TIP3 OH218068 6.652 7.349 9.114 0.1804 0.1440 0.1654 50988TIP3 H118069 6.638 7.430 9.066 -0.7256 -0.8085 -1.2466 50988TIP3 H218070 6.573 7.339 9.168 0.4218 0.3495 0.5552 50989TIP3 OH218071 8.579 3.245 9.939 -0.1057 -0.2321 0.2412 50989TIP3 H118072 8.568 3.273 9.848 2.5158 -1.5059 -0.5479 50989TIP3 H218073 8.614 3.322 9.984 -3.2156 1.0440 0.7612 50990TIP3 OH218074 12.015 3.826 3.999 0.8587 -0.0123 0.1374 50990TIP3 H118075 11.982 3.817 4.088 -2.1526 -0.5041 -0.8971 50990TIP3 H218076 12.044 3.738 3.975 -3.5367 -1.4375 -1.0373 50991TIP3 OH218077 8.818 11.552 12.003 0.8737 0.0735 0.4418 50991TIP3 H118078 8.907 11.555 11.968 1.6946 0.1742 2.3812 50991TIP3 H218079 8.800 11.642 12.029 1.1948 -0.3517 2.2646 50992TIP3 OH218080 2.679 2.730 1.399 0.2771 0.1547 -0.2634 50992TIP3 H118081 2.774 2.740 1.403 0.2592 0.0012 1.6691 50992TIP3 H218082 2.659 2.665 1.467 -1.0859 -0.8923 -1.6023 50993TIP3 OH218083 2.270 2.630 12.596 -0.1135 0.1905 -0.2218 50993TIP3 H118084 2.334 2.613 12.665 0.1301 0.7739 -0.2904 50993TIP3 H218085 2.225 2.710 12.625 -2.8833 -1.7605 1.3023 50994TIP3 OH218086 6.840 10.789 6.112 -0.1527 -0.3076 0.6867 50994TIP3 H118087 6.819 10.722 6.177 -2.1559 -2.2777 -1.7725 50994TIP3 H218088 6.767 10.851 6.117 -1.0255 -1.1995 -0.5167 50995TIP3 OH218089 11.060 8.400 1.615 -0.3961 -0.7001 0.3892 50995TIP3 H118090 11.141 8.349 1.611 -0.4291 -0.7600 0.4756 50995TIP3 H218091 11.022 8.391 1.528 1.2028 1.8156 -0.6999 50996TIP3 OH218092 8.725 5.728 14.210 -0.6094 0.6536 -0.1339 50996TIP3 H118093 8.706 5.654 0.035 -1.1620 0.0496 -1.0389 50996TIP3 H218094 8.642 5.776 14.205 0.0159 1.9179 1.2165 50997TIP3 OH218095 0.703 10.565 14.079 0.5394 -0.0654 0.3323 50997TIP3 H118096 0.717 10.471 14.069 0.0665 -0.0239 -0.8929 50997TIP3 H218097 0.608 10.575 14.077 0.5690 0.3886 1.0200 50998TIP3 OH218098 6.429 10.530 10.536 0.4580 0.7491 -0.3144 50998TIP3 H118099 6.431 10.520 10.631 -0.6711 -1.9180 -0.5013 50998TIP3 H218100 6.518 10.509 10.507 0.4222 0.0639 0.0588 50999TIP3 OH218101 9.665 2.781 13.803 -0.0641 -0.0061 0.1412 50999TIP3 H118102 9.596 2.716 13.790 -0.6792 0.3408 1.4445 50999TIP3 H218103 9.627 2.844 13.864 0.4996 1.6137 -1.1289 51000TIP3 OH218104 9.600 10.613 3.612 0.1111 0.0905 0.6081 51000TIP3 H118105 9.631 10.582 3.697 0.3586 -1.0052 0.1425 51000TIP3 H218106 9.626 10.544 3.551 -0.1223 0.8260 -0.3471 51001TIP3 OH218107 5.587 3.106 13.906 0.1481 0.0281 0.4948 51001TIP3 H118108 5.605 3.014 13.920 -1.1704 -0.4212 -0.5770 51001TIP3 H218109 5.551 3.111 13.817 0.0883 1.5516 0.5667 51002TIP3 OH218110 1.993 10.632 4.004 0.2014 -0.0819 0.1013 51002TIP3 H118111 1.912 10.582 4.007 -0.2139 0.5728 -0.0454 51002TIP3 H218112 1.999 10.665 3.915 -0.5210 1.7120 0.6744 51003TIP3 OH218113 3.391 4.441 1.358 0.4768 -0.4295 -0.0384 51003TIP3 H118114 3.367 4.449 1.266 1.2316 -0.0636 -0.2116 51003TIP3 H218115 3.381 4.530 1.393 -0.2369 -0.6564 0.3412 51004TIP3 OH218116 7.514 5.140 13.761 -0.2508 0.4364 -0.7592 51004TIP3 H118117 7.516 5.179 13.848 -0.8544 -1.3244 0.0921 51004TIP3 H218118 7.569 5.198 13.707 1.1945 0.8636 1.0809 51005TIP3 OH218119 9.048 11.485 12.283 0.4019 -0.2897 -0.8862 51005TIP3 H118120 9.017 11.573 12.303 1.4956 -0.2525 0.8656 51005TIP3 H218121 8.971 11.429 12.294 0.0084 0.2961 -0.6377 51006TIP3 OH218122 4.768 6.055 1.823 0.1985 0.0169 0.4321 51006TIP3 H118123 4.837 5.991 1.803 -1.9017 -2.9322 1.8820 51006TIP3 H218124 4.799 6.100 1.901 0.9845 -0.4507 0.4022 51007TIP3 OH218125 9.278 12.033 13.185 -0.5233 0.1998 -0.7816 51007TIP3 H118126 9.316 12.110 13.226 -0.6350 0.4694 -1.1790 51007TIP3 H218127 9.344 11.965 13.194 -1.1371 -0.1878 1.2066 51008TIP3 OH218128 0.168 3.947 12.843 0.0076 -0.6838 -0.3256 51008TIP3 H118129 0.073 3.936 12.850 0.0634 -0.1619 2.0365 51008TIP3 H218130 0.179 4.028 12.794 -0.7950 -0.1716 0.3204 51009TIP3 OH218131 4.643 1.576 1.204 -0.0324 0.8794 0.0534 51009TIP3 H118132 4.632 1.486 1.234 -0.3253 1.0967 0.6259 51009TIP3 H218133 4.556 1.615 1.213 0.2944 1.4788 0.7112 51010TIP3 OH218134 4.604 2.769 0.993 0.8826 0.5794 -0.2925 51010TIP3 H118135 4.637 2.685 1.024 -0.0169 0.2785 -0.1093 51010TIP3 H218136 4.671 2.832 1.019 0.0008 0.4254 2.8043 51011TIP3 OH218137 1.550 6.618 12.092 -0.1411 -0.0292 -0.0330 51011TIP3 H118138 1.572 6.526 12.106 0.3671 -0.0041 -0.6236 51011TIP3 H218139 1.519 6.622 12.002 -0.4527 0.3326 0.0852 51012TIP3 OH218140 6.536 9.750 11.235 0.1527 0.6021 0.3543 51012TIP3 H118141 6.629 9.728 11.228 0.4859 0.9117 2.7916 51012TIP3 H218142 6.506 9.757 11.145 1.9952 -1.5286 -0.5169 51013TIP3 OH218143 11.464 5.936 8.974 -0.1775 -0.1233 -0.0330 51013TIP3 H118144 11.466 5.915 8.881 1.1717 -0.7468 0.1158 51013TIP3 H218145 11.528 6.007 8.984 -0.3902 0.0117 0.4022 51014TIP3 OH218146 12.226 8.160 2.361 0.2064 0.5769 0.7385 51014TIP3 H118147 12.198 8.073 2.334 0.8764 0.5890 -0.0554 51014TIP3 H218148 0.050 8.146 2.403 0.0793 0.7901 1.0680 51015TIP3 OH218149 9.687 0.297 8.713 0.1124 0.8114 0.7064 51015TIP3 H118150 9.615 0.353 8.683 -0.7803 -2.5162 -4.8218 51015TIP3 H218151 9.761 0.325 8.659 1.4875 0.7071 2.4852 51016TIP3 OH218152 1.654 6.863 13.714 -0.0085 0.0314 0.2025 51016TIP3 H118153 1.686 6.773 13.713 -1.8243 -0.6611 0.2601 51016TIP3 H218154 1.668 6.895 13.624 -1.0201 -0.9627 -0.3349 51017TIP3 OH218155 5.489 1.944 9.612 -0.4849 0.0672 0.1708 51017TIP3 H118156 5.505 1.857 9.575 1.0124 0.1797 0.4873 51017TIP3 H218157 5.466 1.998 9.537 -0.1906 -0.3228 -0.2068 51018TIP3 OH218158 7.083 3.245 3.595 -0.5117 0.6591 -0.2790 51018TIP3 H118159 7.004 3.196 3.618 0.0821 -0.8774 -1.3286 51018TIP3 H218160 7.119 3.273 3.679 -0.4273 -1.4672 0.4536 51019TIP3 OH218161 6.763 8.600 3.784 -0.1573 0.5448 -0.2111 51019TIP3 H118162 6.737 8.549 3.861 1.8480 2.1697 1.6788 51019TIP3 H218163 6.821 8.541 3.736 -2.0154 -0.7595 -0.9837 51020TIP3 OH218164 1.242 2.510 10.190 -0.2753 -0.0793 -0.4963 51020TIP3 H118165 1.222 2.486 10.100 -0.5204 -0.7293 -0.2719 51020TIP3 H218166 1.326 2.468 10.208 -1.3608 -1.9871 0.3504 51021TIP3 OH218167 0.622 7.567 13.459 -0.3226 -1.0039 -0.2491 51021TIP3 H118168 0.537 7.523 13.462 -0.7764 -0.1210 0.1899 51021TIP3 H218169 0.631 7.596 13.369 -1.0270 -0.0798 -0.0323 51022TIP3 OH218170 1.359 2.856 0.527 0.0203 -0.2990 0.1452 51022TIP3 H118171 1.337 2.949 0.524 0.8876 -0.0880 0.1006 51022TIP3 H218172 1.337 2.829 0.616 1.3472 0.3587 0.6948 51023TIP3 OH218173 5.198 8.447 11.706 -0.4011 -0.0478 -0.0262 51023TIP3 H118174 5.218 8.371 11.759 -0.3109 1.5943 2.4681 51023TIP3 H218175 5.104 8.440 11.686 -1.2361 0.7593 3.0937 51024TIP3 OH218176 9.992 6.538 13.890 0.7933 0.4698 0.1110 51024TIP3 H118177 10.057 6.593 13.936 0.1865 -0.0363 1.6543 51024TIP3 H218178 9.914 6.542 13.946 0.3243 -0.9346 -0.3990 51025TIP3 OH218179 11.777 11.249 13.182 0.0575 -0.0358 0.3207 51025TIP3 H118180 11.744 11.162 13.206 0.0158 0.0587 0.6037 51025TIP3 H218181 11.839 11.271 13.252 -0.1841 0.3077 0.4239 51026TIP3 OH218182 8.156 4.977 3.723 -0.0217 0.5917 0.5887 51026TIP3 H118183 8.128 4.891 3.691 -1.6133 0.9868 0.8667 51026TIP3 H218184 8.172 4.963 3.817 0.3921 0.4578 0.5032 51027TIP3 OH218185 2.385 4.408 10.800 0.1319 0.3405 0.0535 51027TIP3 H118186 2.370 4.388 10.892 0.4233 0.3111 0.0984 51027TIP3 H218187 2.473 4.374 10.783 -0.5766 -1.2067 -0.6931 51028TIP3 OH218188 1.868 10.160 10.747 0.3344 0.4876 -0.1594 51028TIP3 H118189 1.842 10.121 10.830 -0.8847 1.3251 -0.1128 51028TIP3 H218190 1.962 10.175 10.756 0.1729 0.8553 1.2022 51029TIP3 OH218191 2.167 1.445 0.506 0.1987 0.4581 0.5611 51029TIP3 H118192 2.260 1.428 0.522 0.3240 1.0680 0.5080 51029TIP3 H218193 2.124 1.362 0.525 0.7454 0.1939 0.6707 51030TIP3 OH218194 2.031 1.603 0.669 0.3723 0.0974 0.2037 51030TIP3 H118195 2.111 1.551 0.678 1.2282 1.1371 -1.0539 51030TIP3 H218196 2.033 1.634 0.579 -1.8612 -0.4702 -0.0878 51031TIP3 OH218197 7.276 4.158 9.809 -0.4983 0.5005 0.0500 51031TIP3 H118198 7.193 4.187 9.770 -0.6117 -1.5185 -1.3619 51031TIP3 H218199 7.331 4.237 9.809 -0.8927 0.9248 -3.2238 51032TIP3 OH218200 11.745 9.209 14.101 0.0775 -0.2210 0.1705 51032TIP3 H118201 11.709 9.164 14.177 -0.7198 2.1020 1.2541 51032TIP3 H218202 11.672 9.261 14.066 1.6666 2.9717 1.1653 51033TIP3 OH218203 1.143 11.277 10.386 -0.5169 -0.1216 0.0997 51033TIP3 H118204 1.072 11.255 10.447 0.3384 -3.4619 0.0373 51033TIP3 H218205 1.223 11.269 10.437 0.0981 -1.0104 -0.9633 51034TIP3 OH218206 6.286 8.696 10.567 0.5693 -0.4771 -1.1432 51034TIP3 H118207 6.212 8.753 10.586 0.5765 -0.4013 -1.3394 51034TIP3 H218208 6.302 8.707 10.473 0.1879 -1.2596 -1.3066 51035TIP3 OH218209 6.886 8.998 1.365 0.2031 0.0291 -0.2057 51035TIP3 H118210 6.855 9.020 1.453 -1.0138 0.2336 -0.6714 51035TIP3 H218211 6.888 9.082 1.319 1.5614 0.0320 -0.1642 51036TIP3 OH218212 11.569 9.976 13.922 -0.1264 0.1186 0.3687 51036TIP3 H118213 11.595 9.963 14.013 0.0297 -1.9582 0.0819 51036TIP3 H218214 11.571 9.888 13.884 -0.4976 0.8975 -1.5640 51037TIP3 OH218215 0.985 6.948 11.298 0.3814 -0.2144 0.8430 51037TIP3 H118216 1.016 6.981 11.213 -2.9159 -0.4815 -0.6134 51037TIP3 H218217 1.054 6.887 11.325 0.5409 -2.0305 -2.9294 51038TIP3 OH218218 7.957 11.761 12.500 0.0137 -0.0026 0.2045 51038TIP3 H118219 7.914 11.682 12.533 0.2663 0.0798 0.7406 51038TIP3 H218220 7.897 11.795 12.434 -1.3569 0.8072 1.8311 51039TIP3 OH218221 7.669 4.277 0.200 -0.3128 0.5837 -0.4485 51039TIP3 H118222 7.590 4.225 0.194 -0.4418 0.7954 -0.6095 51039TIP3 H218223 7.669 4.312 0.289 0.4417 -0.7342 0.1048 51040TIP3 OH218224 11.615 10.282 3.642 -0.0108 0.2599 0.6523 51040TIP3 H118225 11.578 10.322 3.564 -0.4230 0.0170 0.7206 51040TIP3 H218226 11.702 10.253 3.615 1.1037 2.8773 1.1018 51041TIP3 OH218227 4.534 0.553 2.941 0.2215 -0.0844 -0.2110 51041TIP3 H118228 4.612 0.559 2.997 0.5165 0.8269 -0.6998 51041TIP3 H218229 4.531 0.637 2.896 0.9441 -1.3527 -2.8278 51042TIP3 OH218230 9.763 8.996 1.651 0.3491 -0.6055 -0.5175 51042TIP3 H118231 9.690 8.967 1.705 1.1478 -0.0019 0.9286 51042TIP3 H218232 9.760 8.938 1.574 -0.7042 -1.6048 0.2374 51043TIP3 OH218233 1.720 5.186 8.975 -0.9913 0.2326 0.3047 51043TIP3 H118234 1.675 5.192 8.891 -1.4473 0.1698 0.5416 51043TIP3 H218235 1.658 5.223 9.038 0.1192 2.1471 0.3472 51044TIP3 OH218236 10.501 6.800 1.870 0.0434 -0.6823 -0.2224 51044TIP3 H118237 10.473 6.717 1.833 -1.2535 0.4590 -1.9707 51044TIP3 H218238 10.578 6.825 1.818 -0.4945 -0.0910 -0.7558 51045TIP3 OH218239 2.920 3.099 1.588 0.6701 0.2655 1.3347 51045TIP3 H118240 2.887 3.153 1.660 0.3879 0.6650 0.9132 51045TIP3 H218241 2.937 3.013 1.628 -1.6177 -0.1990 1.4285 51046TIP3 OH218242 0.542 9.595 12.397 0.1136 -0.3400 0.0327 51046TIP3 H118243 0.535 9.528 12.465 1.2838 -0.8052 -0.2738 51046TIP3 H218244 0.455 9.635 12.393 -0.9943 -2.6332 -0.5798 51047TIP3 OH218245 4.011 7.509 0.237 -0.3428 0.3467 0.1751 51047TIP3 H118246 4.036 7.418 0.253 -0.2711 0.0188 -1.5381 51047TIP3 H218247 4.074 7.540 0.172 -2.5703 0.3708 -2.1815 51048TIP3 OH218248 7.258 3.669 5.113 -0.3377 0.0821 0.2596 51048TIP3 H118249 7.259 3.748 5.061 -1.2082 0.2386 0.4616 51048TIP3 H218250 7.228 3.600 5.053 0.7759 -0.1755 -0.0140 51049TIP3 OH218251 8.307 1.448 0.660 -0.3210 -0.1075 -0.6713 51049TIP3 H118252 8.373 1.463 0.592 0.4901 -0.4601 0.0142 51049TIP3 H218253 8.286 1.355 0.652 -1.8737 0.3061 -1.8641 51050TIP3 OH218254 0.010 9.244 3.827 -0.2616 -0.6313 -0.2092 51050TIP3 H118255 0.004 9.335 3.797 -0.9388 -0.9974 -1.2500 51050TIP3 H218256 0.057 9.199 3.756 0.4959 -1.0146 0.5145 51051TIP3 OH218257 6.383 3.279 5.013 -0.4324 0.6965 0.0350 51051TIP3 H118258 6.439 3.205 4.994 -0.1487 1.2684 -1.4431 51051TIP3 H218259 6.305 3.266 4.959 -0.5059 1.3332 -0.0269 51052TIP3 OH218260 0.982 1.575 4.773 -0.1239 -0.2230 -0.5753 51052TIP3 H118261 0.912 1.567 4.709 -1.1813 2.0314 0.1875 51052TIP3 H218262 0.961 1.509 4.840 -1.6904 0.5993 -0.2269 51053TIP3 OH218263 10.369 12.013 4.033 1.1212 0.3607 0.7963 51053TIP3 H118264 10.420 12.024 3.953 0.4283 -0.9783 0.1269 51053TIP3 H218265 10.423 11.955 4.087 0.7117 -0.3544 0.4491 51054TIP3 OH218266 8.756 11.982 4.368 -0.1690 0.3149 0.2474 51054TIP3 H118267 8.813 12.033 4.311 1.2382 -2.6076 -1.2286 51054TIP3 H218268 8.811 11.908 4.395 -2.1074 -0.5540 2.0457 51055TIP3 OH218269 2.301 11.565 12.188 0.2460 -0.2259 -0.2752 51055TIP3 H118270 2.303 11.631 12.119 0.4106 0.4320 0.3517 51055TIP3 H218271 2.211 11.568 12.220 0.5609 0.5656 0.5737 51056TIP3 OH218272 6.311 0.536 5.109 -0.3713 -0.0589 0.3313 51056TIP3 H118273 6.336 0.468 5.171 -0.4719 0.1194 0.5688 51056TIP3 H218274 6.218 0.523 5.094 -0.8966 1.3355 2.0391 51057TIP3 OH218275 6.312 7.981 9.561 0.7491 -0.0270 -0.2526 51057TIP3 H118276 6.227 7.992 9.519 0.4447 -0.9543 0.0882 51057TIP3 H218277 6.337 7.890 9.541 0.9778 -0.2228 0.8722 51058TIP3 OH218278 9.899 9.221 2.965 -0.0589 -0.3269 0.0432 51058TIP3 H118279 9.945 9.205 3.047 -1.3097 -1.2477 0.6108 51058TIP3 H218280 9.961 9.270 2.912 0.3625 1.4145 1.9892 51059TIP3 OH218281 9.741 6.420 2.454 -0.0108 -0.2808 -0.3004 51059TIP3 H118282 9.837 6.421 2.463 -0.0474 -1.5997 0.7485 51059TIP3 H218283 9.720 6.327 2.443 -1.1841 -0.0105 -0.4272 51060TIP3 OH218284 3.163 9.974 12.806 -0.1088 0.4621 0.3491 51060TIP3 H118285 3.203 10.060 12.794 -0.1140 0.2177 -1.9947 51060TIP3 H218286 3.129 9.975 12.895 1.4663 2.2039 1.0001 51061TIP3 OH218287 10.242 0.124 12.832 0.1029 -0.7731 0.3366 51061TIP3 H118288 10.191 0.043 12.834 -0.6040 -0.3815 -0.8499 51061TIP3 H218289 10.315 0.108 12.892 -1.3630 -1.3599 2.0676 51062TIP3 OH218290 1.300 3.308 9.989 -0.0391 -0.0315 0.3048 51062TIP3 H118291 1.353 3.251 10.046 -1.6392 -0.4670 1.4129 51062TIP3 H218292 1.308 3.395 10.028 -0.0164 -0.0596 0.3624 51063TIP3 OH218293 5.379 5.052 13.851 -0.3743 0.9629 0.0901 51063TIP3 H118294 5.432 5.071 13.929 -0.0479 0.5230 -0.0213 51063TIP3 H218295 5.290 5.079 13.875 -0.3091 0.6711 0.6731 51064TIP3 OH218296 3.146 8.899 10.161 -0.3509 -0.4797 -0.6511 51064TIP3 H118297 3.211 8.943 10.217 0.6859 -1.5255 -1.0025 51064TIP3 H218298 3.072 8.881 10.219 0.8901 -1.9730 0.5472 51065TIP3 OH218299 8.486 3.648 1.397 0.3302 0.5954 -0.1531 51065TIP3 H118300 8.538 3.633 1.317 0.8045 0.6892 0.1320 51065TIP3 H218301 8.395 3.648 1.367 0.1291 -3.4736 -0.1392 51066TIP3 OH218302 3.013 9.120 11.099 0.1714 0.2157 0.2610 51066TIP3 H118303 2.949 9.173 11.146 0.4770 1.3485 -0.5595 51066TIP3 H218304 3.035 9.049 11.160 -2.8084 -0.9728 0.0850 51067TIP3 OH218305 6.619 2.243 11.159 -0.1691 -0.4918 -0.2517 51067TIP3 H118306 6.611 2.308 11.228 -0.9948 -0.4852 -0.3427 51067TIP3 H218307 6.529 2.227 11.130 0.0851 -1.1541 -0.7105 51068TIP3 OH218308 1.337 10.597 3.213 0.1819 0.0383 0.3901 51068TIP3 H118309 1.386 10.659 3.266 -0.5000 0.3662 0.6373 51068TIP3 H218310 1.397 10.574 3.142 0.3764 1.0978 0.2073 51069TIP3 OH218311 8.932 0.877 1.153 0.7042 0.1386 0.6487 51069TIP3 H118312 8.898 0.793 1.185 -1.1549 -0.0655 -1.6427 51069TIP3 H218313 8.859 0.938 1.163 1.2152 0.8814 -0.0169 51070TIP3 OH218314 9.764 9.337 3.991 -0.3821 -0.0936 -0.1728 51070TIP3 H118315 9.673 9.306 3.994 -0.5987 0.6077 1.1484 51070TIP3 H218316 9.763 9.419 4.040 0.7867 0.4444 -0.9962 51071TIP3 OH218317 5.066 4.895 13.504 0.1600 -0.7697 0.3890 51071TIP3 H118318 5.096 4.807 13.481 -1.5483 -2.0835 2.7519 51071TIP3 H218319 5.105 4.911 13.590 -0.9970 0.0240 0.7886 51072TIP3 OH218320 2.698 2.045 11.212 -0.0776 -0.3081 -0.3128 51072TIP3 H118321 2.760 2.103 11.257 0.4343 -0.5336 -0.7086 51072TIP3 H218322 2.703 1.963 11.261 -2.0779 0.4515 1.3106 51073TIP3 OH218323 7.892 4.164 11.686 0.5646 0.0473 -0.5876 51073TIP3 H118324 7.856 4.119 11.609 -1.0454 2.1797 -1.1584 51073TIP3 H218325 7.827 4.150 11.755 1.5165 -0.9787 0.1554 51074TIP3 OH218326 8.687 1.282 0.102 0.5873 -0.1584 0.1621 51074TIP3 H118327 8.770 1.244 0.128 1.3003 1.0195 -0.2964 51074TIP3 H218328 8.658 1.228 0.028 -0.4999 -2.3160 2.0624 51075TIP3 OH218329 2.929 1.319 10.457 0.2371 0.0535 -0.5630 51075TIP3 H118330 2.871 1.317 10.381 -3.4260 0.0857 1.9785 51075TIP3 H218331 2.916 1.405 10.496 0.6615 -0.5698 1.0413 51076TIP3 OH218332 1.984 0.535 5.388 -0.5862 0.2358 0.6249 51076TIP3 H118333 1.906 0.481 5.400 -0.8958 1.0470 2.8738 51076TIP3 H218334 1.951 0.617 5.351 -0.5831 0.0657 0.2416 51077TIP3 OH218335 3.203 10.397 11.437 0.3967 0.3759 0.3112 51077TIP3 H118336 3.144 10.422 11.366 1.2127 -1.2882 -1.0364 51077TIP3 H218337 3.283 10.448 11.420 1.0544 -0.9547 -0.7834 51078TIP3 OH218338 0.824 2.165 1.887 -0.6121 -0.5504 0.1565 51078TIP3 H118339 0.909 2.160 1.845 0.6760 -0.2915 2.5451 51078TIP3 H218340 0.826 2.096 1.954 -1.5687 0.5564 1.3807 51079TIP3 OH218341 2.701 6.370 12.807 -0.0439 -0.3471 -0.0336 51079TIP3 H118342 2.784 6.330 12.830 -0.6612 -1.6094 0.0541 51079TIP3 H218343 2.674 6.417 12.886 0.8141 0.5149 -0.2279 51080TIP3 OH218344 10.723 3.572 2.286 -0.8719 0.0613 0.0421 51080TIP3 H118345 10.725 3.603 2.196 -0.9235 -0.9220 -0.3021 51080TIP3 H218346 10.815 3.572 2.314 -0.5899 -1.7251 -0.7538 51081TIP3 OH218347 3.518 9.103 12.693 -0.2700 -0.1625 0.1100 51081TIP3 H118348 3.425 9.081 12.704 -0.2798 -0.4446 -0.4807 51081TIP3 H218349 3.520 9.198 12.687 -0.4354 -0.0993 0.8451 51082TIP3 OH218350 5.923 11.565 12.756 -0.1744 -0.3994 -0.4401 51082TIP3 H118351 6.001 11.523 12.721 0.1429 -1.2933 1.2246 51082TIP3 H218352 5.879 11.497 12.806 -2.1602 0.0330 -1.4956 51083TIP3 OH218353 0.597 7.137 1.279 0.4034 -0.5837 0.2679 51083TIP3 H118354 0.668 7.126 1.216 0.0485 -0.5678 -0.1370 51083TIP3 H218355 0.598 7.230 1.301 -0.8126 -0.1599 -1.3217 51084TIP3 OH218356 10.575 2.853 5.492 -0.2251 -0.0141 -0.0457 51084TIP3 H118357 10.555 2.792 5.563 -2.2281 -0.5753 -1.0086 51084TIP3 H218358 10.543 2.938 5.524 0.4543 0.0961 0.3738 51085TIP3 OH218359 1.801 10.785 12.402 -0.3381 0.4285 -0.3769 51085TIP3 H118360 1.745 10.810 12.475 0.2906 0.9952 -0.0794 51085TIP3 H218361 1.846 10.866 12.377 1.0428 -0.1894 -0.0005 51086TIP3 OH218362 4.634 3.702 14.100 0.0771 -0.2194 -0.1441 51086TIP3 H118363 4.595 3.784 14.069 0.2035 -0.1763 -0.1887 51086TIP3 H218364 4.698 3.678 14.033 0.2202 -0.2226 -0.0071 51087TIP3 OH218365 9.883 4.671 3.361 -0.3029 0.1297 -0.4106 51087TIP3 H118366 9.805 4.630 3.398 0.5493 -2.0531 -0.8902 51087TIP3 H218367 9.873 4.661 3.266 0.0582 0.8095 -0.5270 51088TIP3 OH218368 0.681 2.950 4.423 0.1028 0.1236 0.7150 51088TIP3 H118369 0.732 2.879 4.463 -1.3262 -0.4197 1.6441 51088TIP3 H218370 0.617 2.905 4.368 0.3300 0.7868 -0.1156 51089TIP3 OH218371 12.122 0.235 10.765 -0.3929 -0.5863 -0.1559 51089TIP3 H118372 12.187 0.278 10.709 0.8989 -0.7457 1.1695 51089TIP3 H218373 12.173 0.192 10.833 -1.9182 2.0644 2.9449 51090TIP3 OH218374 9.903 9.328 2.391 -0.0267 -0.4562 0.4820 51090TIP3 H118375 9.854 9.397 2.347 0.6319 -0.1015 0.2835 51090TIP3 H218376 9.989 9.367 2.408 -0.1119 -0.7495 1.6516 51091TIP3 OH218377 10.808 3.555 4.532 -0.5427 -0.0568 -0.4657 51091TIP3 H118378 10.865 3.558 4.608 0.2846 -1.0107 -1.0214 51091TIP3 H218379 10.793 3.647 4.508 -1.7615 0.3151 1.4980 51092TIP3 OH218380 4.416 6.044 2.989 0.3153 0.1935 -0.4194 51092TIP3 H118381 4.462 6.113 2.942 1.2170 1.0372 1.5949 51092TIP3 H218382 4.475 5.970 2.988 1.6418 1.1200 1.7363 51093TIP3 OH218383 5.647 10.521 12.763 0.1710 -0.2705 -0.2303 51093TIP3 H118384 5.664 10.534 12.670 2.6350 -0.2466 0.1384 51093TIP3 H218385 5.668 10.605 12.803 0.1185 -0.5702 0.4487 51094TIP3 OH218386 4.150 5.915 11.570 -0.1338 -0.3438 0.4296 51094TIP3 H118387 4.064 5.882 11.599 -0.5952 1.0761 0.7291 51094TIP3 H218388 4.168 5.988 11.629 1.4292 -0.7897 0.5485 51095TIP3 OH218389 7.573 1.835 13.985 0.3903 -0.1353 0.3904 51095TIP3 H118390 7.627 1.853 13.908 2.0630 0.6528 1.7039 51095TIP3 H218391 7.552 1.741 13.978 2.7508 -0.7090 0.3249 51096TIP3 OH218392 10.105 3.985 10.321 0.3855 0.2366 0.4581 51096TIP3 H118393 10.159 3.915 10.356 1.7672 0.7265 -0.6002 51096TIP3 H218394 10.030 3.991 10.381 -0.5346 -3.0745 -0.2057 51097TIP3 OH218395 9.761 11.092 13.271 0.0016 0.0891 -0.0308 51097TIP3 H118396 9.742 11.045 13.189 -2.0385 -1.2427 1.1152 51097TIP3 H218397 9.800 11.026 13.328 -2.2916 -0.1624 1.3839 51098TIP3 OH218398 9.899 8.080 1.425 -0.2965 0.1162 0.2639 51098TIP3 H118399 9.865 8.016 1.488 -1.3407 -2.2910 -2.4931 51098TIP3 H218400 9.987 8.099 1.455 -0.3220 -1.8440 1.7983 51099TIP3 OH218401 10.415 10.960 3.485 -0.0440 0.4103 0.3532 51099TIP3 H118402 10.416 10.987 3.576 -1.1611 0.5779 0.3260 51099TIP3 H218403 10.371 11.031 3.438 -0.9810 -0.4045 -0.0512 51100TIP3 OH218404 6.848 4.013 4.041 -0.6146 0.0323 -0.3447 51100TIP3 H118405 6.820 4.101 4.017 0.2014 0.1989 -0.7093 51100TIP3 H218406 6.856 3.967 3.958 -0.5687 -0.2464 -0.1876 51101TIP3 OH218407 11.344 6.412 10.467 -0.0393 0.1695 -0.0606 51101TIP3 H118408 11.349 6.496 10.512 -0.2254 0.1855 -0.0669 51101TIP3 H218409 11.426 6.368 10.488 -0.7145 -0.4234 1.4869 51102TIP3 OH218410 10.062 4.423 0.972 0.0111 -0.1444 0.3372 51102TIP3 H118411 9.986 4.379 0.933 -0.2480 -1.8746 2.5745 51102TIP3 H218412 10.131 4.356 0.972 0.9802 0.8310 -0.0317 51103TIP3 OH218413 4.357 10.987 12.409 0.2912 -0.4156 -0.4910 51103TIP3 H118414 4.356 11.001 12.315 2.0845 0.1849 -0.4592 51103TIP3 H218415 4.431 11.038 12.440 -1.1942 0.6712 1.4759 51104TIP3 OH218416 8.246 7.465 12.050 0.1877 0.3865 0.1127 51104TIP3 H118417 8.289 7.546 12.021 1.3581 0.1977 1.2547 51104TIP3 H218418 8.156 7.474 12.019 0.1885 2.3121 0.5338 51105TIP3 OH218419 3.970 11.508 10.522 -0.0745 -0.1108 0.1091 51105TIP3 H118420 4.052 11.503 10.570 0.6689 0.2707 -1.0793 51105TIP3 H218421 3.921 11.431 10.550 0.6744 -0.3483 0.8250 51106TIP3 OH218422 9.728 6.045 11.971 0.0991 -0.4552 0.0076 51106TIP3 H118423 9.713 5.951 11.978 1.2601 -0.7190 -0.7413 51106TIP3 H218424 9.765 6.058 11.884 0.9404 0.5460 0.4815 51107TIP3 OH218425 3.725 6.732 10.916 0.6345 0.3326 -0.3160 51107TIP3 H118426 3.685 6.814 10.944 -0.1789 -0.4637 1.0009 51107TIP3 H218427 3.699 6.722 10.824 -0.9175 0.6119 0.0610 51108TIP3 OH218428 4.974 6.526 10.684 0.0440 -0.3970 -0.2718 51108TIP3 H118429 4.936 6.612 10.701 0.6950 0.0233 -0.8733 51108TIP3 H218430 5.021 6.503 10.764 -0.3227 -0.2968 -0.0283 51109TIP3 OH218431 4.867 9.564 10.121 -0.2875 0.1789 0.2271 51109TIP3 H118432 4.900 9.595 10.205 -0.7416 0.7604 0.1986 51109TIP3 H218433 4.809 9.634 10.090 0.0924 0.1024 -0.7076 51110TIP3 OH218434 8.467 8.322 0.319 -0.4339 -0.4233 -0.2163 51110TIP3 H118435 8.475 8.396 0.379 0.1956 0.0202 -0.8413 51110TIP3 H218436 8.439 8.249 0.375 -0.6223 0.1700 0.4749 51111TIP3 OH218437 7.766 9.552 1.798 0.0731 -0.1904 -0.0279 51111TIP3 H118438 7.678 9.555 1.760 -0.4768 0.3663 1.1969 51111TIP3 H218439 7.808 9.477 1.758 -0.3374 0.5592 -1.9480 51112TIP3 OH218440 9.992 5.256 4.321 -0.2612 0.1137 -0.0952 51112TIP3 H118441 10.047 5.334 4.317 1.9579 -1.3624 -0.4042 51112TIP3 H218442 9.905 5.289 4.343 0.5801 2.6457 -0.2176 51113TIP3 OH218443 6.487 2.167 2.113 0.2497 -0.4396 -0.2110 51113TIP3 H118444 6.551 2.183 2.183 -1.0369 2.2332 0.4884 51113TIP3 H218445 6.499 2.241 2.053 -2.6661 0.6420 0.3966 51114TIP3 OH218446 7.005 9.352 1.018 0.1175 0.1080 -0.1752 51114TIP3 H118447 7.038 9.432 0.977 2.3921 -0.8050 -0.2386 51114TIP3 H218448 6.953 9.310 0.949 0.3143 0.6825 -0.6811 51115TIP3 OH218449 6.237 4.801 12.669 0.0735 0.4254 0.2495 51115TIP3 H118450 6.265 4.758 12.749 1.4877 0.7381 -0.0545 51115TIP3 H218451 6.142 4.807 12.677 -0.0437 -1.5873 0.8725 51116TIP3 OH218452 11.619 1.602 9.315 -0.2333 0.4749 -0.2142 51116TIP3 H118453 11.655 1.535 9.258 1.1711 1.3792 -0.4484 51116TIP3 H218454 11.561 1.653 9.259 -1.0661 -0.3272 -0.1092 51117TIP3 OH218455 11.422 4.772 11.826 -0.4657 -0.0422 -0.0966 51117TIP3 H118456 11.345 4.816 11.791 -1.0313 -1.1925 -0.3345 51117TIP3 H218457 11.448 4.826 11.902 -1.6055 0.2513 0.0975 51118TIP3 OH218458 7.824 0.850 9.037 -0.0425 -0.6432 -0.5611 51118TIP3 H118459 7.780 0.767 9.021 -1.6358 -0.1672 0.9435 51118TIP3 H218460 7.842 0.850 9.131 -0.5232 0.8851 -0.4274 51119TIP3 OH218461 4.598 4.552 11.475 0.1720 0.0131 -0.0705 51119TIP3 H118462 4.561 4.464 11.465 0.6086 -0.1908 0.0561 51119TIP3 H218463 4.645 4.548 11.559 -0.7630 0.7202 0.5017 51120TIP3 OH218464 1.486 9.576 3.105 0.0938 -0.0089 0.6976 51120TIP3 H118465 1.475 9.666 3.136 1.7764 0.7849 -0.8481 51120TIP3 H218466 1.576 9.553 3.129 0.7464 -0.1067 -1.6243 51121TIP3 OH218467 1.692 10.005 13.412 -0.1192 1.3078 -0.5540 51121TIP3 H118468 1.760 10.044 13.467 -0.5431 0.9696 0.2185 51121TIP3 H218469 1.614 10.057 13.430 -1.1522 -0.8244 1.7848 51122TIP3 OH218470 7.283 4.863 4.132 -0.1174 0.2374 0.1625 51122TIP3 H118471 7.358 4.811 4.105 -0.7210 0.5080 -2.1956 51122TIP3 H218472 7.301 4.884 4.224 1.7522 -1.2663 0.2083 51123TIP3 OH218473 11.804 8.452 1.417 0.0331 -0.5068 0.0168 51123TIP3 H118474 11.859 8.381 1.383 0.8697 -1.2425 2.6772 51123TIP3 H218475 11.867 8.520 1.442 -0.4616 -0.3493 0.8471 51124TIP3 OH218476 9.613 10.442 1.343 0.4987 0.0701 -0.0548 51124TIP3 H118477 9.638 10.534 1.336 -0.5056 0.3614 -0.0795 51124TIP3 H218478 9.674 10.404 1.406 0.5696 0.8955 0.3773 51125TIP3 OH218479 5.617 8.491 1.402 0.3086 -0.1366 -0.0168 51125TIP3 H118480 5.611 8.537 1.485 1.3267 -1.4462 0.8354 51125TIP3 H218481 5.607 8.559 1.335 3.4432 1.6306 1.1298 51126TIP3 OH218482 0.313 2.229 10.515 -0.0347 -0.8275 -0.0000 51126TIP3 H118483 0.405 2.203 10.516 -0.7637 -3.7333 -1.0522 51126TIP3 H218484 0.284 2.218 10.606 0.9647 1.7835 0.7446 51127TIP3 OH218485 3.569 3.002 0.119 1.0319 -0.4762 0.1303 51127TIP3 H118486 3.513 2.963 0.185 0.9111 -0.3462 0.1062 51127TIP3 H218487 3.528 2.980 0.035 0.1726 0.8726 0.1563 51128TIP3 OH218488 8.851 4.463 11.848 -0.0205 0.0348 0.0425 51128TIP3 H118489 8.857 4.558 11.834 0.3149 -0.1700 -1.3485 51128TIP3 H218490 8.785 4.453 11.916 -2.9570 1.1140 -2.4274 51129TIP3 OH218491 1.418 12.252 10.377 0.3399 -0.5068 -0.0033 51129TIP3 H118492 1.406 12.213 10.291 -0.0764 0.7683 -0.5328 51129TIP3 H218493 1.360 12.202 10.434 -1.3531 0.3019 -0.9655 51130TIP3 OH218494 8.194 3.356 2.996 0.2929 -0.5086 0.6672 51130TIP3 H118495 8.221 3.434 2.947 -1.4112 -1.4685 -2.0331 51130TIP3 H218496 8.269 3.298 2.990 0.4417 -0.2579 -0.0775 51131TIP3 OH218497 8.246 6.501 9.443 0.0597 -0.2629 0.0180 51131TIP3 H118498 8.341 6.496 9.437 -0.0309 -0.9138 -1.1892 51131TIP3 H218499 8.216 6.484 9.354 -1.1963 -0.2434 0.4225 51132TIP3 OH218500 4.742 2.942 3.859 -0.3386 -0.3786 0.1586 51132TIP3 H118501 4.818 2.887 3.874 -0.2299 0.2209 2.0096 51132TIP3 H218502 4.667 2.889 3.887 -0.2494 0.2916 1.7647 51133TIP3 OH218503 5.079 5.802 14.097 0.8191 0.3956 0.3312 51133TIP3 H118504 5.010 5.867 14.084 -0.3206 -0.7593 0.4149 51133TIP3 H218505 5.040 5.720 14.067 1.0621 -0.8373 3.1141 51134TIP3 OH218506 4.390 1.094 2.716 -0.5807 0.2769 -0.0490 51134TIP3 H118507 4.473 1.128 2.749 -1.2604 1.9499 0.0655 51134TIP3 H218508 4.401 0.999 2.715 0.6616 0.3430 1.7686 51135TIP3 OH218509 7.865 10.454 11.334 0.1451 0.3381 -0.3305 51135TIP3 H118510 7.949 10.481 11.298 -0.0754 2.5443 0.6382 51135TIP3 H218511 7.887 10.414 11.418 0.3155 -0.4363 -0.7377 51136TIP3 OH218512 5.341 2.382 2.607 -0.3584 0.2324 0.4684 51136TIP3 H118513 5.409 2.345 2.551 -0.5074 3.7086 -2.3902 51136TIP3 H218514 5.388 2.411 2.685 1.8963 3.1253 -1.6757 51137TIP3 OH218515 0.628 6.564 4.256 -0.3691 0.1544 0.0858 51137TIP3 H118516 0.650 6.655 4.274 0.2638 0.1923 -0.7861 51137TIP3 H218517 0.706 6.515 4.282 0.1279 0.1000 -1.4034 51138TIP3 OH218518 6.914 11.590 2.860 0.5635 -0.0645 0.0895 51138TIP3 H118519 6.849 11.540 2.908 -0.1245 0.2189 -0.5294 51138TIP3 H218520 6.960 11.526 2.806 -1.1832 0.0754 -1.6937 51139TIP3 OH218521 1.272 5.628 0.379 -0.1662 -0.4156 -0.4161 51139TIP3 H118522 1.313 5.694 0.435 -0.0459 -0.2643 -0.6820 51139TIP3 H218523 1.338 5.608 0.313 -0.9242 0.6633 -1.5349 51140TIP3 OH218524 0.635 3.289 5.137 -0.0254 -0.1072 -0.1859 51140TIP3 H118525 0.627 3.294 5.042 -0.4906 -1.0335 -0.2020 51140TIP3 H218526 0.686 3.367 5.161 -1.9485 1.4670 -0.9372 51141TIP3 OH218527 9.502 0.353 4.164 -0.0905 -0.2470 -0.1774 51141TIP3 H118528 9.415 0.371 4.128 1.5999 -0.4846 -5.2535 51141TIP3 H218529 9.513 0.259 4.153 0.9933 -0.1291 -0.1914 51142TIP3 OH218530 8.530 10.767 9.075 -0.1424 0.5495 0.0514 51142TIP3 H118531 8.622 10.753 9.095 -0.2510 -1.6192 -0.6379 51142TIP3 H218532 8.488 10.775 9.160 0.6708 1.6341 0.3678 51143TIP3 OH218533 10.581 0.271 0.423 0.4337 0.3418 0.1375 51143TIP3 H118534 10.506 0.237 0.375 1.6601 0.6816 -2.1639 51143TIP3 H218535 10.584 0.219 0.503 -2.0697 0.1568 0.1709 51144TIP3 OH218536 8.846 3.131 1.598 0.3502 0.0820 -1.1064 51144TIP3 H118537 8.777 3.080 1.556 0.4391 -1.7210 0.8077 51144TIP3 H218538 8.800 3.196 1.651 0.0451 -1.3970 0.5092 51145TIP3 OH218539 2.100 0.184 0.436 0.4231 0.1973 0.7272 51145TIP3 H118540 2.135 0.246 0.372 0.2078 -0.3318 0.0917 51145TIP3 H218541 2.064 0.113 0.384 1.0569 -0.6853 1.4468 51146TIP3 OH218542 1.896 0.305 10.118 -0.8981 0.3684 0.1125 51146TIP3 H118543 1.934 0.246 10.183 -1.9550 -0.0799 0.3385 51146TIP3 H218544 1.804 0.281 10.114 -0.9570 0.7041 -1.2233 51147TIP3 OH218545 6.079 2.173 14.084 0.0607 0.3634 -0.1036 51147TIP3 H118546 6.056 2.228 14.009 1.0069 -0.5691 -1.1120 51147TIP3 H218547 6.007 2.110 14.090 0.4593 -0.1781 -0.8697 51148TIP3 OH218548 3.341 9.261 3.087 0.3005 0.6125 0.7973 51148TIP3 H118549 3.342 9.351 3.119 -1.6528 0.5286 1.2050 51148TIP3 H218550 3.313 9.209 3.162 0.3732 -0.2104 0.2719 51149TIP3 OH218551 3.384 0.152 0.618 0.1586 -0.8127 -0.5010 51149TIP3 H118552 3.369 0.204 0.538 -1.4437 -2.5653 -1.4309 51149TIP3 H218553 3.310 0.091 0.620 -0.6895 0.1114 3.1582 51150TIP3 OH218554 8.908 9.916 3.259 -0.3838 -0.1309 0.4698 51150TIP3 H118555 8.985 9.866 3.231 -1.2471 -0.2507 -1.8346 51150TIP3 H218556 8.924 10.005 3.227 -1.1796 -0.1384 0.0372 51151TIP3 OH218557 4.901 1.049 2.962 0.3611 -0.1699 -0.4475 51151TIP3 H118558 4.973 1.056 2.898 0.9429 -0.8006 0.1204 51151TIP3 H218559 4.875 0.957 2.958 -0.0000 -0.0769 -0.1970 51152TIP3 OH218560 4.661 3.352 1.484 0.0460 0.0478 0.1353 51152TIP3 H118561 4.686 3.364 1.576 0.4178 -1.7091 0.2972 51152TIP3 H218562 4.743 3.329 1.440 -0.0878 1.0888 -0.7083 51153TIP3 OH218563 0.838 11.716 13.354 -0.3195 0.0306 -0.0503 51153TIP3 H118564 0.797 11.634 13.381 -0.0952 0.6249 2.4053 51153TIP3 H218565 0.822 11.722 13.260 1.7430 -3.9657 -0.8620 51154TIP3 OH218566 6.512 7.315 0.375 0.2223 -0.9591 -0.4229 51154TIP3 H118567 6.560 7.316 0.457 -0.4095 -1.5811 -0.0327 51154TIP3 H218568 6.420 7.301 0.400 -0.0411 -0.7108 -1.2008 51155TIP3 OH218569 9.501 0.798 4.277 -0.2974 0.3132 0.0336 51155TIP3 H118570 9.460 0.882 4.256 -0.8279 -0.1598 -0.9125 51155TIP3 H218571 9.579 0.821 4.327 -0.8348 1.3234 0.4269 51156TIP3 OH218572 10.795 8.257 0.889 0.3608 0.4285 0.1057 51156TIP3 H118573 10.731 8.240 0.819 1.1797 0.2387 -0.6103 51156TIP3 H218574 10.742 8.289 0.962 -0.5759 0.0926 -0.4088 51157TIP3 OH218575 5.603 1.119 4.002 -0.7788 0.3374 0.1917 51157TIP3 H118576 5.545 1.095 3.930 0.3532 2.3062 -1.4914 51157TIP3 H218577 5.573 1.206 4.030 0.7626 1.0074 -0.1233 51158TIP3 OH218578 6.534 2.520 11.002 0.9196 -0.0637 -0.1316 51158TIP3 H118579 6.446 2.488 10.979 1.5120 -1.9566 0.0347 51158TIP3 H218580 6.547 2.489 11.092 0.3530 3.4526 1.3310 51159TIP3 OH218581 3.189 11.146 12.853 -0.0925 0.3199 0.2027 51159TIP3 H118582 3.205 11.161 12.946 -0.6219 -0.9525 0.5214 51159TIP3 H218583 3.112 11.201 12.834 -1.3296 -1.0375 1.0695 51160TIP3 OH218584 9.609 6.727 1.042 -0.0293 -0.5309 -0.5235 51160TIP3 H118585 9.518 6.697 1.034 0.2366 -1.2052 -1.1078 51160TIP3 H218586 9.636 6.701 1.130 -0.4722 -0.1232 -0.2639 51161TIP3 OH218587 0.883 10.381 10.599 0.3365 -0.3700 -0.6254 51161TIP3 H118588 0.912 10.331 10.675 -0.5318 0.4072 0.2337 51161TIP3 H218589 0.840 10.458 10.635 -2.4000 -1.2241 -1.8045 51162TIP3 OH218590 10.904 6.767 10.241 0.6559 -0.4813 -0.0013 51162TIP3 H118591 10.862 6.732 10.162 0.7774 1.6555 -1.0690 51162TIP3 H218592 10.877 6.859 10.244 2.1560 -0.0449 1.4268 51163TIP3 OH218593 6.259 6.848 11.417 -0.0171 0.4462 0.5239 51163TIP3 H118594 6.287 6.813 11.333 0.2518 1.1691 0.3024 51163TIP3 H218595 6.328 6.822 11.478 0.5737 1.2175 0.2103 51164TIP3 OH218596 6.216 9.092 4.751 0.2389 -0.2357 -0.4290 51164TIP3 H118597 6.257 9.078 4.666 1.0985 -0.9496 0.0911 51164TIP3 H218598 6.181 9.006 4.776 -1.3502 0.2767 -0.7165 51165TIP3 OH218599 9.914 10.655 3.480 -0.4615 -0.5198 0.3758 51165TIP3 H118600 9.855 10.712 3.528 -1.7098 -0.7401 -0.8406 51165TIP3 H218601 9.856 10.594 3.433 0.7898 -2.2796 0.9898 51166TIP3 OH218602 0.110 6.428 9.418 0.0001 0.2254 -0.0202 51166TIP3 H118603 0.044 6.361 9.402 0.1269 0.6245 -2.5533 51166TIP3 H218604 0.062 6.511 9.414 0.2266 0.4164 0.8638 51167TIP3 OH218605 4.494 11.771 13.801 -0.2940 -0.0241 -0.4546 51167TIP3 H118606 4.534 11.858 13.797 -1.4749 0.6069 0.5722 51167TIP3 H218607 4.483 11.745 13.709 0.4469 0.7294 -0.7657 51168TIP3 OH218608 0.650 5.351 5.581 0.3144 0.3544 -0.3814 51168TIP3 H118609 0.610 5.436 5.561 -0.5647 -0.0116 -0.2078 51168TIP3 H218610 0.727 5.347 5.523 -0.2284 0.8145 -1.1569 51169TIP3 OH218611 0.264 0.125 13.707 0.3855 -0.6581 -0.2525 51169TIP3 H118612 0.269 0.078 13.623 0.5478 -0.2709 -0.4608 51169TIP3 H218613 0.293 0.214 13.686 -1.3408 -0.0484 -0.1769 51170TIP3 OH218614 11.686 3.788 2.517 0.3082 0.8358 -0.6330 51170TIP3 H118615 11.726 3.867 2.553 -2.0228 1.6644 0.3292 51170TIP3 H218616 11.662 3.735 2.594 -0.0373 0.1866 -1.1709 51171TIP3 OH218617 9.830 3.326 12.667 -0.4399 0.2359 -0.3135 51171TIP3 H118618 9.901 3.289 12.720 -0.5910 0.0778 -0.2221 51171TIP3 H218619 9.765 3.256 12.662 -1.4797 1.0397 1.2499 51172TIP3 OH218620 0.950 8.694 2.174 0.1575 0.3868 0.1908 51172TIP3 H118621 1.035 8.653 2.161 1.1277 2.7518 -1.8689 51172TIP3 H218622 0.966 8.763 2.239 -0.3695 0.3660 0.3481 51173TIP3 OH218623 8.406 10.717 12.773 0.3208 -0.3237 -0.5001 51173TIP3 H118624 8.349 10.647 12.741 0.3566 -0.3507 -0.5069 51173TIP3 H218625 8.463 10.738 12.699 -0.2281 0.2791 -0.7599 51174TIP3 OH218626 10.957 0.792 2.426 -0.2015 -0.3036 0.3213 51174TIP3 H118627 10.956 0.774 2.332 1.4139 2.4548 -0.3549 51174TIP3 H218628 11.049 0.787 2.450 -0.3235 1.2056 1.2229 51175TIP3 OH218629 4.906 9.001 1.900 0.3580 -0.0712 -0.2700 51175TIP3 H118630 4.963 8.941 1.949 2.1781 0.0815 -2.0816 51175TIP3 H218631 4.946 9.087 1.914 -0.8128 0.4035 0.3014 51176TIP3 OH218632 1.102 5.020 3.815 -0.0698 -0.3032 0.3148 51176TIP3 H118633 1.049 4.944 3.792 -0.6191 1.1359 -4.1399 51176TIP3 H218634 1.185 5.007 3.769 -0.0389 1.5524 -0.2478 51177TIP3 OH218635 4.753 10.502 8.949 0.1653 -0.2927 -0.1813 51177TIP3 H118636 4.788 10.540 8.869 2.2562 -0.3599 0.6408 51177TIP3 H218637 4.670 10.547 8.963 -0.4342 -0.5580 -2.5505 51178TIP3 OH218638 7.703 1.646 5.141 -0.0295 -0.2649 0.8545 51178TIP3 H118639 7.715 1.740 5.150 -0.7165 -0.2965 2.6355 51178TIP3 H218640 7.613 1.630 5.169 0.1843 -1.4751 0.9385 51179TIP3 OH218641 11.809 2.253 11.597 0.3900 -0.7564 -0.1157 51179TIP3 H118642 11.783 2.173 11.553 -1.2399 -0.1828 -0.2677 51179TIP3 H218643 11.785 2.240 11.689 2.3100 -1.3289 0.3488 51180TIP3 OH218644 10.000 5.878 10.795 0.3924 -0.6057 -0.4106 51180TIP3 H118645 9.972 5.963 10.761 -0.4935 -1.5973 -2.3179 51180TIP3 H218646 10.059 5.844 10.728 -0.9266 -2.3775 -0.7513 51181TIP3 OH218647 10.386 9.641 8.931 0.3460 0.1638 -0.6373 51181TIP3 H118648 10.383 9.715 8.870 -0.0021 -0.7236 -1.7224 51181TIP3 H218649 10.299 9.601 8.925 -0.1543 0.8104 1.4292 51182TIP3 OH218650 3.742 9.080 13.023 -0.2208 0.5105 0.2741 51182TIP3 H118651 3.721 9.170 12.999 -1.0064 0.0436 -0.8817 51182TIP3 H218652 3.716 9.028 12.947 0.1105 -0.7105 0.9639 51183TIP3 OH218653 7.154 2.990 10.247 -0.3075 0.2600 -0.1802 51183TIP3 H118654 7.102 3.069 10.229 -0.7054 0.0466 0.0255 51183TIP3 H218655 7.173 2.954 10.161 -1.6499 -0.3970 -0.2341 51184TIP3 OH218656 10.631 3.234 13.490 -0.2281 0.1878 0.4464 51184TIP3 H118657 10.589 3.293 13.552 2.2711 1.3481 1.1344 51184TIP3 H218658 10.725 3.248 13.502 0.4045 0.1115 -3.2529 51185TIP3 OH218659 6.682 5.012 0.597 0.2029 -0.0916 0.2195 51185TIP3 H118660 6.666 4.985 0.507 0.8802 -1.6722 0.5454 51185TIP3 H218661 6.619 4.962 0.649 -1.7055 2.3808 0.5185 51186TIP3 OH218662 9.324 4.600 13.731 -0.3002 -0.0428 0.1285 51186TIP3 H118663 9.298 4.514 13.697 -0.1503 -0.7147 1.6438 51186TIP3 H218664 9.416 4.590 13.755 -0.4715 0.3237 0.9762 51187TIP3 OH218665 4.093 4.403 14.026 0.0535 -0.1697 -0.1825 51187TIP3 H118666 4.137 4.407 14.111 0.2042 0.3304 -0.2807 51187TIP3 H218667 4.030 4.332 14.035 0.8033 -0.8266 0.0022 51188TIP3 OH218668 6.520 7.731 8.793 0.1276 0.1291 0.2573 51188TIP3 H118669 6.474 7.796 8.740 1.0405 0.0613 -0.6340 51188TIP3 H218670 6.596 7.778 8.828 1.0217 -0.5367 -0.7292 51189TIP3 OH218671 7.394 3.913 1.970 -0.3674 0.0793 0.2397 51189TIP3 H118672 7.453 3.973 2.017 -0.8356 -1.5838 3.2148 51189TIP3 H218673 7.446 3.880 1.897 1.4438 0.7507 1.1573 51190TIP3 OH218674 10.867 11.318 13.705 -0.2490 0.6048 -0.1029 51190TIP3 H118675 10.910 11.398 13.674 -0.0727 0.4621 -0.2326 51190TIP3 H218676 10.854 11.266 13.626 1.3147 -0.2939 0.1760 51191TIP3 OH218677 5.539 8.052 12.643 -0.1850 -0.1673 -0.3147 51191TIP3 H118678 5.528 7.962 12.613 0.4909 -0.7754 1.1841 51191TIP3 H218679 5.620 8.051 12.693 -0.7054 1.0460 0.5934 51192TIP3 OH218680 7.965 11.342 10.345 0.2762 0.3956 -0.3846 51192TIP3 H118681 7.957 11.264 10.399 1.7907 1.2975 1.2541 51192TIP3 H218682 8.051 11.335 10.304 -0.1956 0.5078 -1.4425 51193TIP3 OH218683 0.373 12.017 13.680 0.6092 -0.2360 -0.1236 51193TIP3 H118684 0.446 12.043 13.737 1.6660 -0.3586 -1.3597 51193TIP3 H218685 0.408 11.943 13.630 -1.1007 -1.7042 0.7381 51194TIP3 OH218686 8.210 0.330 10.671 -0.0131 -0.5655 -0.1986 51194TIP3 H118687 8.188 0.239 10.691 0.9103 -0.5536 0.9966 51194TIP3 H218688 8.200 0.376 10.754 0.2404 0.2817 -0.6198 51195TIP3 OH218689 0.404 4.300 3.510 0.3189 0.1815 -0.1961 51195TIP3 H118690 0.392 4.389 3.545 0.5018 0.7076 -1.4081 51195TIP3 H218691 0.314 4.267 3.499 0.0498 1.4485 -2.6604 51196TIP3 OH218692 2.982 0.973 2.986 -0.0385 0.0365 0.1243 51196TIP3 H118693 2.916 0.907 3.007 -1.0368 0.8224 -0.4336 51196TIP3 H218694 3.023 0.994 3.070 -2.3843 1.4954 1.0085 51197TIP3 OH218695 3.743 7.304 12.256 0.4216 0.2672 0.6554 51197TIP3 H118696 3.714 7.394 12.241 0.2039 0.2819 1.1344 51197TIP3 H218697 3.741 7.294 12.351 -0.7901 -0.6415 0.5619 51198TIP3 OH218698 6.229 1.896 9.119 -0.1186 -0.2272 -0.8299 51198TIP3 H118699 6.235 1.806 9.085 3.3694 -1.1252 1.4935 51198TIP3 H218700 6.316 1.933 9.103 -0.9946 2.2189 -0.3427 51199TIP3 OH218701 10.998 12.017 3.967 0.6967 0.2946 0.2505 51199TIP3 H118702 10.919 11.988 4.011 1.9525 -1.6587 1.3721 51199TIP3 H218703 10.991 12.113 3.966 -2.2912 0.1693 -0.9884 51200TIP3 OH218704 7.411 10.902 11.283 0.0706 -0.7154 0.2777 51200TIP3 H118705 7.362 10.832 11.241 -2.2695 1.2839 -0.5830 51200TIP3 H218706 7.391 10.980 11.230 1.9019 0.7672 1.6226 51201TIP3 OH218707 3.820 10.011 12.974 -0.3965 0.1069 -0.2210 51201TIP3 H118708 3.774 10.054 13.047 1.1705 -0.9150 1.4549 51201TIP3 H218709 3.789 10.057 12.896 -3.3135 0.2643 0.8875 51202TIP3 OH218710 1.086 10.644 10.092 0.0901 0.2221 -0.1006 51202TIP3 H118711 1.098 10.563 10.141 1.8187 1.1810 1.1726 51202TIP3 H218712 1.047 10.617 10.009 0.7539 -1.9175 0.2349 51203TIP3 OH218713 2.507 3.349 2.939 -0.0077 -0.3469 -0.0553 51203TIP3 H118714 2.565 3.318 2.870 -0.0241 -0.1001 -0.1818 51203TIP3 H218715 2.557 3.337 3.020 -0.4939 -1.8888 0.0418 51204TIP3 OH218716 5.076 4.010 13.547 0.3775 -0.2434 -0.5312 51204TIP3 H118717 5.060 3.996 13.454 0.1903 0.2508 -0.5722 51204TIP3 H218718 4.991 4.035 13.583 0.2664 -1.2344 -0.0731 51205TIP3 OH218719 11.853 1.606 0.702 -0.0273 0.6478 -0.1707 51205TIP3 H118720 11.806 1.540 0.753 1.5294 -0.2969 0.1296 51205TIP3 H218721 11.945 1.579 0.708 0.3888 1.4523 -2.0979 51206TIP3 OH218722 1.944 2.067 11.884 -0.0858 0.4256 -0.3105 51206TIP3 H118723 2.010 2.079 11.816 0.1400 -1.1545 -0.4046 51206TIP3 H218724 1.883 2.002 11.847 0.5045 -1.1166 1.2864 51207TIP3 OH218725 8.954 0.070 1.551 0.2086 -0.2161 0.3529 51207TIP3 H118726 9.002 0.094 1.471 0.2930 -2.8152 -0.4562 51207TIP3 H218727 9.009 0.004 1.593 0.5584 1.6331 3.0887 51208TIP3 OH218728 9.744 0.856 10.735 0.8489 -0.6842 -0.2294 51208TIP3 H118729 9.649 0.838 10.735 1.0342 -1.7755 0.6755 51208TIP3 H218730 9.753 0.937 10.784 0.2818 0.1958 -1.5030 51209TIP3 OH218731 4.160 11.534 3.192 -0.0426 -0.2407 -0.2523 51209TIP3 H118732 4.233 11.477 3.218 -0.0031 0.1704 0.5351 51209TIP3 H218733 4.082 11.482 3.212 -0.0398 0.3553 1.4197 51210TIP3 OH218734 9.071 6.532 11.111 -0.0211 -0.0752 -0.0565 51210TIP3 H118735 9.111 6.597 11.054 0.7482 0.2945 0.8845 51210TIP3 H218736 9.021 6.583 11.175 -0.0595 -0.4376 0.2070 51211TIP3 OH218737 11.810 5.013 9.145 -0.6094 -0.6936 -0.4246 51211TIP3 H118738 11.868 5.001 9.070 1.0284 0.5400 0.5807 51211TIP3 H218739 11.774 5.101 9.134 -1.8247 -1.1911 -0.6820 51212TIP3 OH218740 6.067 8.144 14.039 -0.4389 0.3624 0.3059 51212TIP3 H118741 6.015 8.173 13.964 2.3810 2.0071 -1.1962 51212TIP3 H218742 6.158 8.149 14.008 0.7867 0.0713 3.5139 51213TIP3 OH218743 12.237 1.706 1.109 0.2967 1.0174 0.6800 51213TIP3 H118744 12.190 1.788 1.116 1.5314 1.8943 -0.6379 51213TIP3 H218745 12.185 1.653 1.048 0.1932 1.3602 0.4723 51214TIP3 OH218746 8.758 10.302 0.223 -0.5906 -0.4811 -0.1264 51214TIP3 H118747 8.733 10.393 0.241 -2.2064 -0.5891 -1.5128 51214TIP3 H218748 8.690 10.270 0.163 -0.5418 -2.8677 0.9743 51215TIP3 OH218749 2.247 9.782 9.191 0.3812 -0.2508 0.2438 51215TIP3 H118750 2.210 9.701 9.227 -1.4614 0.4372 0.0038 51215TIP3 H218751 2.333 9.756 9.159 0.0513 -1.9985 0.6317 51216TIP3 OH218752 1.913 2.049 12.383 -0.3789 0.0178 -0.3488 51216TIP3 H118753 1.857 1.975 12.405 -0.2229 0.0788 0.3069 51216TIP3 H218754 1.977 2.051 12.455 0.2862 0.1129 -0.9383 51217TIP3 OH218755 4.015 3.688 0.780 0.1765 0.1775 -0.0832 51217TIP3 H118756 3.925 3.662 0.760 0.7127 -0.2724 -2.1372 51217TIP3 H218757 4.058 3.696 0.694 2.5255 -1.1768 0.8591 51218TIP3 OH218758 0.189 7.421 11.822 0.4035 0.6090 0.6782 51218TIP3 H118759 0.156 7.502 11.784 -2.1985 -0.4897 0.3892 51218TIP3 H218760 0.213 7.367 11.747 1.1671 0.6946 0.8465 51219TIP3 OH218761 5.028 3.130 4.175 0.4851 -0.4913 -0.5647 51219TIP3 H118762 4.985 3.168 4.099 1.6176 2.3661 0.1167 51219TIP3 H218763 5.118 3.164 4.173 0.2067 0.8439 2.7064 51220TIP3 OH218764 6.419 10.509 10.822 0.1584 0.3982 -0.2363 51220TIP3 H118765 6.443 10.510 10.915 -1.2946 0.5200 0.1592 51220TIP3 H218766 6.376 10.594 10.808 -2.4871 -0.8572 -0.2033 51221TIP3 OH218767 6.967 10.411 11.574 -0.6413 0.5671 -0.3185 51221TIP3 H118768 6.928 10.328 11.601 -1.3417 1.1118 0.4153 51221TIP3 H218769 6.895 10.458 11.531 0.0742 0.3075 -1.8636 51222TIP3 OH218770 8.839 4.901 13.089 -0.1934 0.0999 0.5134 51222TIP3 H118771 8.933 4.919 13.086 0.6245 -3.6372 -1.5591 51222TIP3 H218772 8.826 4.859 13.174 -0.1033 0.9577 0.9629 51223TIP3 OH218773 5.302 7.928 4.499 0.3302 0.4312 0.2913 51223TIP3 H118774 5.294 7.954 4.407 2.0715 -0.8050 -0.2564 51223TIP3 H218775 5.389 7.891 4.506 0.4981 1.1188 2.6356 51224TIP3 OH218776 7.200 2.234 1.154 0.2317 0.1967 0.1190 51224TIP3 H118777 7.262 2.307 1.155 -0.0817 0.5337 -1.6556 51224TIP3 H218778 7.209 2.194 1.240 0.1715 2.5243 1.2772 51225TIP3 OH218779 6.650 0.943 3.052 0.2498 -0.2131 -0.1712 51225TIP3 H118780 6.631 0.984 2.967 -0.3794 -1.5167 -0.6778 51225TIP3 H218781 6.693 1.013 3.102 -2.7014 1.8010 -0.2043 51226TIP3 OH218782 3.410 0.559 0.210 -0.2580 0.5747 0.7926 51226TIP3 H118783 3.430 0.560 0.303 2.5733 -1.2266 0.3510 51226TIP3 H218784 3.374 0.471 0.194 -1.8608 1.2793 0.3317 51227TIP3 OH218785 6.817 8.738 14.000 -0.2973 0.4047 0.3437 51227TIP3 H118786 6.891 8.715 14.055 -0.9461 -1.5084 0.4944 51227TIP3 H218787 6.846 8.815 13.951 1.7442 -0.2533 0.4377 51228TIP3 OH218788 3.530 1.821 3.133 -0.0586 -0.2955 0.3102 51228TIP3 H118789 3.546 1.774 3.215 -2.1061 -1.6994 0.0080 51228TIP3 H218790 3.561 1.762 3.065 -0.3971 -0.1369 0.0104 51229TIP3 OH218791 4.411 9.893 10.357 -0.1718 0.3062 -0.4594 51229TIP3 H118792 4.481 9.881 10.294 0.0441 -1.6784 0.0791 51229TIP3 H218793 4.333 9.908 10.304 0.2364 0.0340 -1.1480 51230TIP3 OH218794 10.996 0.701 12.316 -0.5846 -0.7493 -0.0095 51230TIP3 H118795 11.084 0.734 12.336 0.4286 -1.9349 -2.2198 51230TIP3 H218796 10.964 0.758 12.247 -0.3072 -2.0900 -1.2868 51231TIP3 OH218797 10.947 0.536 1.622 -0.6945 0.0792 0.2999 51231TIP3 H118798 10.950 0.612 1.564 0.0399 0.9038 1.3787 51231TIP3 H218799 10.945 0.573 1.710 3.1277 -1.0845 1.0491 51232TIP3 OH218800 9.376 3.499 13.400 -0.0843 0.2050 0.3050 51232TIP3 H118801 9.326 3.564 13.351 -0.5192 -1.3167 -1.4283 51232TIP3 H218802 9.312 3.460 13.461 -1.0297 -1.4078 -1.5750 51233TIP3 OH218803 6.361 1.388 13.995 -0.1438 -0.2738 -0.2925 51233TIP3 H118804 6.409 1.405 14.076 -0.8798 -1.4540 0.4200 51233TIP3 H218805 6.299 1.460 13.988 -0.3563 -0.3813 0.4190 51234TIP3 OH218806 0.611 4.195 1.182 -0.6846 0.3970 0.1302 51234TIP3 H118807 0.643 4.269 1.132 0.1394 -1.0021 -1.5391 51234TIP3 H218808 0.576 4.233 1.263 -0.0315 2.5281 -0.5309 51235TIP3 OH218809 3.129 8.246 9.390 0.8310 0.0362 0.1305 51235TIP3 H118810 3.039 8.213 9.398 -0.5141 2.9405 -1.3507 51235TIP3 H218811 3.155 8.223 9.301 2.2660 -2.1491 1.0321 51236TIP3 OH218812 9.285 1.996 4.321 0.4760 0.0935 0.4112 51236TIP3 H118813 9.357 1.984 4.259 1.1527 -0.6541 1.3144 51236TIP3 H218814 9.242 1.911 4.324 0.0422 0.3129 0.4821 51237TIP3 OH218815 7.278 8.102 9.179 0.3005 0.1438 -0.0664 51237TIP3 H118816 7.330 8.132 9.254 1.1401 -0.0637 -0.5484 51237TIP3 H218817 7.307 8.157 9.107 -0.2719 0.1266 -0.3080 51238TIP3 OH218818 10.452 9.003 1.564 -0.3535 0.2555 0.1725 51238TIP3 H118819 10.402 9.043 1.636 -1.1824 -0.6626 0.1324 51238TIP3 H218820 10.543 9.026 1.583 -0.8212 3.0468 -0.4141 51239TIP3 OH218821 10.088 4.727 5.414 -0.4874 -0.5479 0.3972 51239TIP3 H118822 10.131 4.797 5.463 -1.3563 -0.7977 1.5619 51239TIP3 H218823 10.123 4.646 5.451 -1.1126 -0.7393 0.5838 51240TIP3 OH218824 8.922 12.077 10.320 -0.1638 -0.4245 0.4502 51240TIP3 H118825 9.008 12.115 10.337 -0.1828 0.2079 -0.7717 51240TIP3 H218826 8.940 11.995 10.274 -0.2256 -0.1766 -0.0129 51241TIP3 OH218827 9.550 1.465 3.751 0.4959 -0.2625 -0.2470 51241TIP3 H118828 9.461 1.433 3.760 1.0018 -1.2924 1.5525 51241TIP3 H218829 9.552 1.507 3.665 -1.4312 -1.1017 -0.7479 51242TIP3 OH218830 1.000 9.239 12.975 -0.0175 0.1695 -0.1434 51242TIP3 H118831 1.059 9.165 12.988 -1.2499 -0.8355 0.0172 51242TIP3 H218832 1.057 9.312 12.951 1.1038 -1.2679 -2.1336 51243TIP3 OH218833 6.533 12.048 4.848 0.2705 0.3346 0.1251 51243TIP3 H118834 6.514 11.954 4.848 -1.7240 0.6581 2.0554 51243TIP3 H218835 6.511 12.076 4.759 -1.6528 -0.6252 0.2315 51244TIP3 OH218836 5.355 2.036 1.950 -0.5392 0.1107 -0.0015 51244TIP3 H118837 5.359 1.940 1.947 -1.8506 0.0385 0.0908 51244TIP3 H218838 5.328 2.062 1.862 1.1740 0.5022 -0.4433 51245TIP3 OH218839 8.690 9.151 8.558 -0.6408 -0.2194 0.1242 51245TIP3 H118840 8.735 9.120 8.636 1.3607 0.6722 -0.5973 51245TIP3 H218841 8.665 9.072 8.511 1.7322 -0.8301 -0.2568 51246TIP3 OH218842 7.805 12.115 3.559 0.2913 0.2563 0.7457 51246TIP3 H118843 7.893 12.097 3.524 0.4470 0.9095 0.7934 51246TIP3 H218844 7.819 12.129 3.653 -0.1733 -1.8644 1.1921 51247TIP3 OH218845 6.865 6.664 11.837 0.0261 -0.3548 0.3899 51247TIP3 H118846 6.923 6.623 11.772 -1.1259 -1.4603 0.0114 51247TIP3 H218847 6.834 6.744 11.796 -1.6021 -1.6088 -0.9704 51248TIP3 OH218848 10.957 7.172 11.161 -0.2472 0.1749 0.5994 51248TIP3 H118849 11.017 7.211 11.226 0.3783 -0.1963 0.2592 51248TIP3 H218850 11.005 7.178 11.078 -0.9034 0.3413 0.2281 51249TIP3 OH218851 10.277 3.460 9.532 0.1836 -0.6599 0.8754 51249TIP3 H118852 10.204 3.406 9.560 -1.7349 2.3438 2.2234 51249TIP3 H218853 10.330 3.472 9.612 0.7496 -0.7690 0.5244 51250TIP3 OH218854 2.189 2.473 9.928 -0.6105 0.1998 0.3113 51250TIP3 H118855 2.239 2.392 9.941 1.2004 1.0360 -0.9747 51250TIP3 H218856 2.221 2.532 9.997 0.3405 0.7858 -0.6032 51251TIP3 OH218857 11.433 6.219 10.811 -0.2059 -1.0761 0.0225 51251TIP3 H118858 11.344 6.227 10.778 -0.2196 -0.8437 0.1143 51251TIP3 H218859 11.489 6.236 10.736 -0.2373 -1.2802 -0.0484 51252TIP3 OH218860 3.252 7.987 4.330 0.2431 -0.2705 0.2224 51252TIP3 H118861 3.277 8.074 4.299 -1.3545 0.1596 0.0418 51252TIP3 H218862 3.282 7.927 4.262 1.0161 0.1683 0.1684 51253TIP3 OH218863 3.940 11.178 4.390 -0.5214 -0.4766 0.1983 51253TIP3 H118864 3.940 11.155 4.297 1.6893 -0.6668 0.1830 51253TIP3 H218865 4.033 11.185 4.412 -0.9957 2.3096 1.7421 51254TIP3 OH218866 3.608 10.237 10.152 -0.3022 -0.2403 -0.3477 51254TIP3 H118867 3.627 10.150 10.187 0.3070 0.5417 1.4003 51254TIP3 H218868 3.673 10.250 10.083 -0.1723 -1.0339 -0.3812 51255TIP3 OH218869 3.799 10.424 0.493 -0.2151 0.0745 -0.0670 51255TIP3 H118870 3.889 10.395 0.473 -0.1595 0.5146 -0.4655 51255TIP3 H218871 3.810 10.491 0.560 -0.3648 -1.0108 1.0815 51256TIP3 OH218872 1.240 9.698 9.285 0.0127 -0.0890 -0.1936 51256TIP3 H118873 1.247 9.686 9.190 3.2473 -2.0865 0.1220 51256TIP3 H218874 1.158 9.655 9.309 -1.2489 1.1319 -2.1198 51257TIP3 OH218875 9.644 3.772 2.479 -0.1484 0.4849 0.0095 51257TIP3 H118876 9.718 3.749 2.422 -1.0251 0.0531 -0.9957 51257TIP3 H218877 9.662 3.862 2.506 0.0914 0.8570 -1.3016 51258TIP3 OH218878 8.192 0.543 0.204 -0.4281 0.2749 0.2400 51258TIP3 H118879 8.174 0.586 0.120 -0.5954 -1.6188 -0.7491 51258TIP3 H218880 8.155 0.455 0.194 -0.1559 -0.1024 2.1939 51259TIP3 OH218881 5.019 6.658 2.107 0.3052 -0.0407 -0.3663 51259TIP3 H118882 4.924 6.671 2.104 0.1316 -1.1589 -0.0700 51259TIP3 H218883 5.036 6.592 2.040 0.5302 -1.6913 1.2531 51260TIP3 OH218884 9.810 7.732 4.572 0.7425 -1.2180 0.2966 51260TIP3 H118885 9.868 7.808 4.566 -1.5008 1.0031 3.3589 51260TIP3 H218886 9.754 7.739 4.495 -0.6126 1.4890 1.3857 51261TIP3 OH218887 1.311 5.781 1.396 -0.1989 -0.4468 0.0431 51261TIP3 H118888 1.276 5.735 1.320 0.2604 0.1526 -0.5436 51261TIP3 H218889 1.248 5.852 1.411 0.6247 0.5066 -0.8850 51262TIP3 OH218890 6.078 9.805 0.510 -0.2031 -0.5056 -0.0412 51262TIP3 H118891 6.060 9.867 0.439 -0.9098 0.8876 1.3178 51262TIP3 H218892 6.152 9.843 0.557 -0.2637 -1.0050 0.4647 51263TIP3 OH218893 3.824 3.651 0.484 0.4576 -0.1576 -0.2608 51263TIP3 H118894 3.846 3.559 0.472 2.0284 0.0269 0.9668 51263TIP3 H218895 3.782 3.655 0.570 0.1459 0.2564 -0.4254 51264TIP3 OH218896 12.187 9.514 3.774 -0.3499 -0.3807 -0.7426 51264TIP3 H118897 12.195 9.487 3.683 2.4403 0.7355 -0.9180 51264TIP3 H218898 12.123 9.585 3.773 -0.6518 -0.6591 -1.7539 51265TIP3 OH218899 12.117 4.150 0.669 -0.6037 -0.1473 -0.4271 51265TIP3 H118900 12.156 4.070 0.634 0.4519 -0.1605 0.7115 51265TIP3 H218901 12.043 4.120 0.722 -1.5063 -0.2005 -1.6744 51266TIP3 OH218902 11.826 11.186 5.032 -0.3289 -0.3284 -0.3082 51266TIP3 H118903 11.818 11.132 4.953 1.3015 -1.4963 0.2634 51266TIP3 H218904 11.828 11.123 5.104 1.1822 0.5042 0.4218 51267TIP3 OH218905 12.130 9.251 12.202 0.3671 0.5902 -0.5406 51267TIP3 H118906 12.035 9.246 12.192 0.5196 -0.0054 -1.9604 51267TIP3 H218907 12.147 9.215 12.289 -0.6751 0.4080 -0.4015 51268TIP3 OH218908 12.171 7.373 2.013 -0.1161 -0.0918 -0.4877 51268TIP3 H118909 12.167 7.325 1.930 0.8956 -1.0695 0.0145 51268TIP3 H218910 12.154 7.308 2.080 -0.4044 0.5965 0.1206 51269TIP3 OH218911 2.605 4.478 4.058 0.1790 0.3016 0.1345 51269TIP3 H118912 2.637 4.399 4.015 0.1978 0.5211 -0.2510 51269TIP3 H218913 2.596 4.453 4.150 1.4488 0.2271 0.2580 51270TIP3 OH218914 7.283 2.489 12.224 0.1155 0.2670 0.0150 51270TIP3 H118915 7.278 2.488 12.319 0.2899 1.0532 0.0371 51270TIP3 H218916 7.192 2.487 12.194 0.0600 0.0786 0.1956 51271TIP3 OH218917 5.289 11.258 1.646 -0.5503 -0.3579 0.3889 51271TIP3 H118918 5.217 11.293 1.594 -0.2780 -0.3770 -0.0094 51271TIP3 H218919 5.367 11.276 1.593 0.0596 1.9732 1.9589 51272TIP3 OH218920 0.715 11.467 1.399 0.1600 -0.4652 0.0121 51272TIP3 H118921 0.680 11.535 1.341 0.4979 0.7475 1.1896 51272TIP3 H218922 0.810 11.469 1.384 0.4071 0.7852 1.5223 51273TIP3 OH218923 8.506 10.156 10.152 -0.2515 0.0263 -0.1885 51273TIP3 H118924 8.582 10.196 10.195 -0.6039 1.4495 -0.8646 51273TIP3 H218925 8.473 10.222 10.092 0.3144 -1.9523 -2.8512 51274TIP3 OH218926 11.685 10.148 9.348 -0.1350 -0.1800 -0.1499 51274TIP3 H118927 11.758 10.204 9.322 -0.8981 0.1231 -1.7847 51274TIP3 H218928 11.719 10.059 9.342 -0.0074 -0.0679 -1.4116 51275TIP3 OH218929 3.369 9.463 3.924 0.2297 0.0429 -0.2801 51275TIP3 H118930 3.422 9.510 3.989 0.7619 0.3615 -0.9328 51275TIP3 H218931 3.403 9.374 3.927 1.5760 0.4678 -1.4396 51276TIP3 OH218932 0.283 10.476 3.008 0.0084 -0.6302 -0.2483 51276TIP3 H118933 0.256 10.562 3.040 -0.5646 -1.1918 0.8556 51276TIP3 H218934 0.355 10.494 2.948 -2.3586 0.8624 -2.8220 51277TIP3 OH218935 7.573 8.219 9.531 0.5425 -0.4801 0.5494 51277TIP3 H118936 7.539 8.252 9.448 0.8813 -2.5217 -0.4781 51277TIP3 H218937 7.639 8.282 9.558 -0.6880 1.0445 0.1081 51278TIP3 OH218938 3.643 6.575 0.300 -0.1072 0.8358 -0.0335 51278TIP3 H118939 3.555 6.584 0.338 -0.2567 -1.1963 0.1894 51278TIP3 H218940 3.640 6.492 0.253 1.9753 0.2831 0.7204 51279TIP3 OH218941 3.394 5.040 12.936 0.0378 0.4492 0.0150 51279TIP3 H118942 3.302 5.067 12.933 0.2915 1.3190 -0.2765 51279TIP3 H218943 3.397 4.971 13.003 -1.0212 -0.4030 -0.7820 51280TIP3 OH218944 5.172 11.510 2.890 0.0435 0.0397 -0.0337 51280TIP3 H118945 5.224 11.493 2.811 -0.4565 -0.3475 -0.2861 51280TIP3 H218946 5.228 11.482 2.962 0.9088 1.3288 -0.1651 51281TIP3 OH218947 1.322 6.894 8.776 -0.1767 -0.0303 -0.2082 51281TIP3 H118948 1.261 6.960 8.746 -0.4888 0.9526 2.3415 51281TIP3 H218949 1.268 6.817 8.795 -0.5137 0.4800 1.0041 51282TIP3 OH218950 1.767 1.914 11.732 -0.0386 0.0918 -0.1864 51282TIP3 H118951 1.731 1.991 11.688 -0.9318 -0.1728 0.0611 51282TIP3 H218952 1.790 1.854 11.660 -2.4229 -0.7521 -0.3286 51283TIP3 OH218953 8.706 1.564 13.865 -0.0367 -0.2463 -0.3036 51283TIP3 H118954 8.688 1.546 13.957 -0.6728 -1.4599 -0.6484 51283TIP3 H218955 8.648 1.637 13.843 1.9668 1.8263 0.8917 51284TIP3 OH218956 6.045 11.963 5.467 0.0637 -0.1885 0.2858 51284TIP3 H118957 6.106 11.964 5.394 -1.4752 0.9192 -1.0545 51284TIP3 H218958 6.097 11.988 5.543 1.6628 -1.1836 -0.4390 51285TIP3 OH218959 2.628 3.611 2.490 0.8462 0.1614 -0.1225 51285TIP3 H118960 2.697 3.557 2.451 0.6897 1.3461 -2.2008 51285TIP3 H218961 2.552 3.552 2.495 0.4979 0.2372 -2.9451 51286TIP3 OH218962 3.274 5.470 9.718 0.4855 -0.2773 -0.4947 51286TIP3 H118963 3.334 5.455 9.645 0.6533 0.5676 -0.5370 51286TIP3 H218964 3.329 5.460 9.796 0.1812 -1.7858 -0.4334 51287TIP3 OH218965 0.707 9.150 2.622 -0.2510 -0.0660 0.0816 51287TIP3 H118966 0.616 9.175 2.640 0.1161 1.5670 -0.1806 51287TIP3 H218967 0.704 9.111 2.535 -1.3282 -3.9867 1.6772 51288TIP3 OH218968 1.093 10.668 9.240 -0.6766 -0.2020 -0.8149 51288TIP3 H118969 1.149 10.619 9.180 1.6504 -2.1155 2.6221 51288TIP3 H218970 1.147 10.743 9.268 -0.7791 -0.6176 0.5672 51289TIP3 OH218971 4.880 4.018 1.605 0.5406 0.4466 -0.4850 51289TIP3 H118972 4.882 3.925 1.628 -0.2530 0.6601 0.4801 51289TIP3 H218973 4.946 4.058 1.662 0.3367 0.5942 -0.3535 51290TIP3 OH218974 7.329 11.114 0.863 0.0447 0.1285 0.1122 51290TIP3 H118975 7.348 11.029 0.903 2.0317 0.7419 0.5859 51290TIP3 H218976 7.240 11.135 0.893 0.3444 -0.7869 1.7869 51291TIP3 OH218977 10.308 7.473 1.879 0.3531 0.0193 0.1896 51291TIP3 H118978 10.224 7.428 1.871 1.0892 -1.3290 -0.3490 51291TIP3 H218979 10.352 7.429 1.952 1.1021 -0.1977 -0.3736 51292TIP3 OH218980 6.937 8.948 13.614 -0.0383 -0.4361 0.0446 51292TIP3 H118981 6.932 8.875 13.552 1.3491 -1.6624 1.2977 51292TIP3 H218982 6.854 8.995 13.603 -0.6030 -1.6852 -1.3964 51293TIP3 OH218983 5.125 9.464 10.900 0.3631 -0.0830 0.4858 51293TIP3 H118984 5.207 9.433 10.937 0.9571 2.0466 1.1228 51293TIP3 H218985 5.087 9.519 10.969 -0.8855 0.1070 -0.3251 51294TIP3 OH218986 7.441 11.557 13.982 -0.2565 -0.4970 -0.2663 51294TIP3 H118987 7.365 11.572 14.039 0.1820 1.1392 -0.0567 51294TIP3 H218988 7.437 11.464 13.961 -2.3785 -0.4370 -0.3569 51295TIP3 OH218989 10.648 0.161 11.204 -0.5029 -0.1752 0.2697 51295TIP3 H118990 10.729 0.185 11.249 -0.6290 0.2124 0.2930 51295TIP3 H218991 10.584 0.149 11.273 0.0973 -2.8656 0.4646 51296TIP3 OH218992 9.997 4.860 3.014 0.1341 0.1278 -0.5340 51296TIP3 H118993 10.088 4.853 3.044 0.4580 -0.1096 -1.5275 51296TIP3 H218994 9.969 4.946 3.044 0.3712 -0.1701 0.6037 51297TIP3 OH218995 9.435 1.960 12.191 -0.5335 -0.0698 -0.1404 51297TIP3 H118996 9.341 1.946 12.193 -0.7382 1.2461 1.6685 51297TIP3 H218997 9.449 2.018 12.116 -0.5936 -3.1452 -2.7872 51298TIP3 OH218998 0.761 7.848 4.583 -0.2930 0.0710 -0.0168 51298TIP3 H118999 0.678 7.892 4.564 -0.6211 -0.8309 -0.7607 51298TIP3 H219000 0.779 7.795 4.505 3.8148 4.3059 -2.4852 51299TIP3 OH219001 5.360 1.513 13.989 -0.2962 0.3371 0.3501 51299TIP3 H119002 5.421 1.571 14.034 0.0430 -0.0002 0.3367 51299TIP3 H219003 5.398 1.425 14.000 -0.6391 0.1556 0.1133 51300TIP3 OH219004 10.157 6.736 12.902 -0.0024 0.0403 -0.4291 51300TIP3 H119005 10.192 6.670 12.961 -0.6027 -0.4314 -0.5889 51300TIP3 H219006 10.191 6.819 12.936 -0.6397 -0.1802 0.8189 51301TIP3 OH219007 0.020 2.445 10.635 -0.2439 -0.2749 -0.3380 51301TIP3 H119008 12.197 2.489 10.643 -1.2331 -2.2963 0.9155 51301TIP3 H219009 0.053 2.473 10.549 -1.7217 1.2789 -0.4553 12.26120 12.26120 14.23315